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 2gas_1_B DATA FIRST_RESID 3 DATA SEQUENCE TENKILILGP TGAIGRHIVW ASIKAGNPTY ALVRKTXXXX XXXXXITAAN DATA SEQUENCE PETKEELIDN YQSLGVILLE GDINDHETLV KAIKQVDIVI CAAGRLLIED DATA SEQUENCE QVKIIKAIKE AGNVKKFFPS EFGLDVDRHD AVEPVRQVFE EKASIRRVIE DATA SEQUENCE AEGVPYTYLC CHAFTGYFLR NLAQLDATDP PRDKVVILGD GNVKGAYVTE DATA SEQUENCE ADVGTFTIRA ANDPNTLNKA VHIRLPKNYL TQNEVIALWE KKIGKTLEKT DATA SEQUENCE YVSEEQVLKD IQESSFPHNY LLALYHSQQI KGDAVYEIDP AKDIEASEAY DATA SEQUENCE PDVTYTTADE YLNQFV 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.715 174.700 0.025 0.000 1.109 3 T CA 0.000 62.113 62.100 0.022 0.000 1.349 3 T CB 0.000 68.882 68.868 0.024 0.000 0.612 4 E N 2.075 122.290 120.200 0.026 0.000 2.373 4 E HA 0.284 4.630 4.350 -0.007 0.000 0.233 4 E C -0.013 176.609 176.600 0.037 0.000 1.035 4 E CA -0.505 55.911 56.400 0.027 0.000 0.930 4 E CB -0.057 29.656 29.700 0.022 0.000 1.278 4 E HN 0.528 nan 8.360 nan 0.000 0.452 5 N N 0.959 119.685 118.700 0.044 0.000 2.282 5 N HA 0.037 4.772 4.740 -0.007 0.000 0.240 5 N C -0.539 175.014 175.510 0.072 0.000 1.182 5 N CA -0.477 52.605 53.050 0.053 0.000 0.874 5 N CB 0.371 38.885 38.487 0.045 0.000 1.126 5 N HN 0.019 nan 8.380 nan 0.000 0.516 6 K N 1.056 121.501 120.400 0.075 0.000 2.349 6 K HA 0.291 4.607 4.320 -0.007 0.000 0.288 6 K C -0.396 176.258 176.600 0.091 0.000 1.058 6 K CA -0.065 56.295 56.287 0.122 0.000 0.953 6 K CB 1.110 33.640 32.500 0.050 0.000 0.997 6 K HN 0.213 nan 8.250 nan 0.000 0.477 7 I N 4.356 125.018 120.570 0.154 0.000 2.354 7 I HA 0.208 4.374 4.170 -0.007 0.000 0.292 7 I C -0.748 175.455 176.117 0.143 0.000 0.989 7 I CA -1.181 60.181 61.300 0.103 0.000 1.188 7 I CB 1.284 39.313 38.000 0.047 0.000 1.342 7 I HN 0.336 nan 8.210 nan 0.000 0.457 8 L N 8.334 129.606 121.223 0.082 0.000 2.305 8 L HA 0.590 4.926 4.340 -0.007 0.000 0.284 8 L C -0.949 175.959 176.870 0.063 0.000 1.013 8 L CA -0.133 54.759 54.840 0.087 0.000 0.819 8 L CB 1.147 43.226 42.059 0.033 0.000 1.227 8 L HN 0.361 nan 8.230 nan 0.000 0.417 9 I N 5.974 126.563 120.570 0.032 0.000 2.339 9 I HA 0.380 4.545 4.170 -0.007 0.000 0.290 9 I C -0.395 175.730 176.117 0.014 0.000 0.994 9 I CA -0.144 61.153 61.300 -0.005 0.000 1.191 9 I CB 1.380 39.323 38.000 -0.096 0.000 1.343 9 I HN 0.455 nan 8.210 nan 0.000 0.458 10 L N 5.636 126.888 121.223 0.048 0.000 2.325 10 L HA 0.589 4.925 4.340 -0.007 0.000 0.279 10 L C 1.073 177.957 176.870 0.024 0.000 1.054 10 L CA -0.722 54.152 54.840 0.056 0.000 0.804 10 L CB 1.059 43.182 42.059 0.107 0.000 1.200 10 L HN 0.911 nan 8.230 nan 0.000 0.436 11 G N 2.642 111.451 108.800 0.015 0.000 2.272 11 G HA2 -0.168 3.788 3.960 -0.007 0.000 0.280 11 G HA3 -0.168 3.788 3.960 -0.007 0.000 0.280 11 G C -1.169 173.704 174.900 -0.046 0.000 1.067 11 G CA -0.044 45.051 45.100 -0.009 0.000 0.902 11 G HN 0.631 nan 8.290 nan 0.000 0.500 12 P HA -0.108 nan 4.420 nan 0.000 0.222 12 P C 1.617 178.913 177.300 -0.008 0.000 1.147 12 P CA 1.989 65.049 63.100 -0.066 0.000 0.790 12 P CB -0.119 31.560 31.700 -0.036 0.000 0.780 13 T N -4.386 110.171 114.554 0.006 0.000 3.086 13 T HA 0.316 4.662 4.350 -0.007 0.000 0.250 13 T C 1.132 175.782 174.700 -0.084 0.000 1.074 13 T CA -0.167 61.911 62.100 -0.036 0.000 0.988 13 T CB -0.557 68.279 68.868 -0.053 0.000 0.988 13 T HN 0.001 nan 8.240 nan 0.000 0.530 14 G N 0.395 109.142 108.800 -0.088 0.000 2.667 14 G HA2 0.475 4.431 3.960 -0.007 0.000 0.250 14 G HA3 0.475 4.431 3.960 -0.007 0.000 0.250 14 G C 1.243 176.074 174.900 -0.116 0.000 1.212 14 G CA -0.322 44.725 45.100 -0.088 0.000 0.874 14 G HN 0.350 nan 8.290 nan 0.000 0.561 15 A N 0.024 122.791 122.820 -0.089 0.000 1.940 15 A HA -0.075 4.241 4.320 -0.007 0.000 0.219 15 A C 2.225 179.761 177.584 -0.079 0.000 1.176 15 A CA 1.611 53.606 52.037 -0.070 0.000 0.631 15 A CB -0.297 18.669 19.000 -0.058 0.000 0.814 15 A HN 0.574 nan 8.150 nan 0.000 0.446 16 I N -1.500 118.967 120.570 -0.171 0.000 2.628 16 I HA 0.036 4.202 4.170 -0.007 0.000 0.255 16 I C 2.668 178.660 176.117 -0.209 0.000 1.119 16 I CA 0.669 61.847 61.300 -0.203 0.000 1.448 16 I CB -0.704 37.073 38.000 -0.371 0.000 1.133 16 I HN 0.320 nan 8.210 nan 0.000 0.438 17 G N 2.558 111.207 108.800 -0.251 0.000 2.469 17 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.219 17 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.219 17 G C 1.748 176.456 174.900 -0.319 0.000 1.150 17 G CA 1.171 46.116 45.100 -0.259 0.000 0.763 17 G HN 0.444 nan 8.290 nan 0.000 0.561 18 R N -0.560 119.704 120.500 -0.394 0.000 2.105 18 R HA -0.124 4.212 4.340 -0.007 0.000 0.239 18 R C 2.073 177.846 176.300 -0.877 0.000 1.135 18 R CA 1.712 57.368 56.100 -0.740 0.000 0.967 18 R CB -0.967 28.805 30.300 -0.881 0.000 0.861 18 R HN 0.396 nan 8.270 nan 0.000 0.442 19 H N 0.525 119.445 119.070 -0.251 0.000 2.495 19 H HA 0.087 4.638 4.556 -0.007 0.000 0.287 19 H C 2.154 177.482 175.328 0.001 0.000 1.033 19 H CA 1.281 57.365 56.048 0.059 0.000 1.307 19 H CB 0.076 29.923 29.762 0.141 0.000 1.401 19 H HN 0.292 nan 8.280 nan 0.000 0.555 20 I N -0.009 120.534 120.570 -0.046 0.000 2.406 20 I HA -0.170 3.996 4.170 -0.007 0.000 0.249 20 I C 2.376 178.408 176.117 -0.143 0.000 1.122 20 I CA 0.392 61.645 61.300 -0.077 0.000 1.431 20 I CB -0.039 37.873 38.000 -0.147 0.000 1.087 20 I HN -0.024 nan 8.210 nan 0.000 0.424 21 V N 0.277 120.003 119.914 -0.314 0.000 2.295 21 V HA -0.252 3.864 4.120 -0.007 0.000 0.246 21 V C 2.264 178.221 176.094 -0.228 0.000 1.049 21 V CA 1.734 63.771 62.300 -0.437 0.000 1.024 21 V CB -0.646 30.600 31.823 -0.962 0.000 0.648 21 V HN 0.486 nan 8.190 nan 0.000 0.447 22 W N 0.187 121.401 121.300 -0.143 0.000 2.363 22 W HA -0.093 4.564 4.660 -0.006 0.000 0.296 22 W C 2.705 179.203 176.519 -0.035 0.000 1.212 22 W CA 1.457 58.766 57.345 -0.059 0.000 1.260 22 W CB -1.250 28.215 29.460 0.008 0.000 1.131 22 W HN 0.328 nan 8.180 nan 0.000 0.530 23 A N -0.416 122.521 122.820 0.195 0.000 1.930 23 A HA -0.169 4.147 4.320 -0.007 0.000 0.217 23 A C 2.248 179.855 177.584 0.038 0.000 1.175 23 A CA 2.108 54.207 52.037 0.104 0.000 0.627 23 A CB -1.021 18.029 19.000 0.083 0.000 0.815 23 A HN 0.165 nan 8.150 nan 0.000 0.443 24 S N -0.592 115.111 115.700 0.004 0.000 2.368 24 S HA -0.120 4.345 4.470 -0.007 0.000 0.224 24 S C 1.819 176.416 174.600 -0.006 0.000 1.029 24 S CA 1.484 59.671 58.200 -0.021 0.000 0.988 24 S CB -0.439 62.728 63.200 -0.055 0.000 0.838 24 S HN 0.348 nan 8.310 nan 0.000 0.462 25 I N 1.990 122.565 120.570 0.008 0.000 2.179 25 I HA -0.085 4.080 4.170 -0.007 0.000 0.242 25 I C 2.398 178.531 176.117 0.026 0.000 1.088 25 I CA 1.446 62.758 61.300 0.020 0.000 1.357 25 I CB -0.500 37.537 38.000 0.061 0.000 1.051 25 I HN 0.265 nan 8.210 nan 0.000 0.409 26 K N 0.584 121.010 120.400 0.043 0.000 2.097 26 K HA -0.135 4.181 4.320 -0.007 0.000 0.206 26 K C 2.030 178.635 176.600 0.008 0.000 1.049 26 K CA 1.387 57.689 56.287 0.025 0.000 0.933 26 K CB -0.125 32.395 32.500 0.032 0.000 0.717 26 K HN 0.327 nan 8.250 nan 0.000 0.442 27 A N -0.114 122.708 122.820 0.003 0.000 2.168 27 A HA 0.117 4.432 4.320 -0.007 0.000 0.215 27 A C 1.452 179.034 177.584 -0.003 0.000 1.152 27 A CA 1.156 53.188 52.037 -0.008 0.000 0.716 27 A CB -0.395 18.595 19.000 -0.016 0.000 0.794 27 A HN 0.570 nan 8.150 nan 0.000 0.465 28 G N -1.074 107.727 108.800 0.000 0.000 2.175 28 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.244 28 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.244 28 G C -0.072 174.831 174.900 0.005 0.000 0.982 28 G CA 0.121 45.222 45.100 0.002 0.000 0.641 28 G HN 0.575 nan 8.290 nan 0.000 0.527 29 N N 1.872 120.575 118.700 0.005 0.000 2.518 29 N HA 0.490 5.226 4.740 -0.007 0.000 0.266 29 N C -2.537 172.982 175.510 0.016 0.000 1.196 29 N CA -0.823 52.237 53.050 0.018 0.000 0.947 29 N CB 0.793 39.292 38.487 0.019 0.000 1.098 29 N HN 0.072 nan 8.380 nan 0.000 0.450 30 P HA 0.070 nan 4.420 nan 0.000 0.266 30 P C -0.989 176.333 177.300 0.037 0.000 1.215 30 P CA 0.208 63.326 63.100 0.029 0.000 0.763 30 P CB 0.561 32.350 31.700 0.148 0.000 0.806 31 T N 4.054 118.531 114.554 -0.129 0.000 2.779 31 T HA 0.453 4.799 4.350 -0.007 0.000 0.280 31 T C -0.647 173.894 174.700 -0.265 0.000 0.987 31 T CA -0.205 61.837 62.100 -0.098 0.000 0.966 31 T CB 0.276 69.075 68.868 -0.114 0.000 0.933 31 T HN 0.115 nan 8.240 nan 0.000 0.442 32 Y N 1.053 121.320 120.300 -0.055 0.000 2.429 32 Y HA 0.676 5.221 4.550 -0.007 0.000 0.342 32 Y C 0.161 176.022 175.900 -0.064 0.000 1.004 32 Y CA -1.268 56.806 58.100 -0.043 0.000 1.075 32 Y CB 1.715 40.163 38.460 -0.020 0.000 1.214 32 Y HN 0.782 nan 8.280 nan 0.000 0.455 33 A N 2.879 125.745 122.820 0.077 0.000 2.356 33 A HA 0.650 4.966 4.320 -0.007 0.000 0.310 33 A C -1.814 175.809 177.584 0.065 0.000 1.075 33 A CA -0.703 51.350 52.037 0.027 0.000 0.746 33 A CB 1.008 19.996 19.000 -0.021 0.000 1.221 33 A HN 0.690 nan 8.150 nan 0.000 0.443 34 L N 3.893 125.148 121.223 0.052 0.000 2.283 34 L HA 0.545 4.881 4.340 -0.007 0.000 0.287 34 L C -0.596 176.299 176.870 0.043 0.000 1.073 34 L CA 0.164 55.034 54.840 0.050 0.000 0.822 34 L CB 0.836 42.921 42.059 0.043 0.000 1.186 34 L HN 0.430 nan 8.230 nan 0.000 0.436 35 V N 5.799 125.738 119.914 0.042 0.000 2.532 35 V HA 0.503 4.618 4.120 -0.007 0.000 0.295 35 V C 0.589 176.698 176.094 0.024 0.000 1.041 35 V CA -0.956 61.364 62.300 0.034 0.000 0.926 35 V CB 1.548 33.391 31.823 0.034 0.000 0.992 35 V HN 0.667 nan 8.190 nan 0.000 0.457 36 R N 1.981 122.492 120.500 0.018 0.000 2.679 36 R HA 0.068 4.404 4.340 -0.007 0.000 0.268 36 R C 0.787 177.094 176.300 0.012 0.000 1.044 36 R CA -0.264 55.844 56.100 0.014 0.000 1.105 36 R CB 0.590 30.896 30.300 0.010 0.000 0.989 36 R HN 0.602 nan 8.270 nan 0.000 0.447 37 K N 1.387 121.793 120.400 0.011 0.000 2.141 37 K HA -0.030 4.286 4.320 -0.007 0.000 0.202 37 K C 0.628 177.233 176.600 0.007 0.000 1.045 37 K CA 1.170 57.462 56.287 0.010 0.000 0.971 37 K CB -0.126 32.380 32.500 0.010 0.000 0.795 37 K HN 0.739 nan 8.250 nan 0.000 0.459 49 T N 1.393 115.945 114.554 -0.003 0.000 2.889 49 T HA 0.800 5.146 4.350 -0.007 0.000 0.278 49 T C 0.800 175.497 174.700 -0.006 0.000 0.995 49 T CA 0.044 62.141 62.100 -0.004 0.000 0.966 49 T CB 2.149 71.015 68.868 -0.004 0.000 1.237 49 T HN 0.622 nan 8.240 nan 0.000 0.591 50 A N -0.348 122.468 122.820 -0.006 0.000 2.379 50 A HA 0.716 5.032 4.320 -0.007 0.000 0.236 50 A C 1.261 178.840 177.584 -0.007 0.000 1.272 50 A CA -0.030 52.003 52.037 -0.007 0.000 0.886 50 A CB -1.239 17.757 19.000 -0.007 0.000 0.962 50 A HN 1.248 nan 8.150 nan 0.000 0.504 51 A N 0.390 123.205 122.820 -0.008 0.000 2.475 51 A HA 0.228 4.544 4.320 -0.007 0.000 0.239 51 A C 0.443 178.020 177.584 -0.010 0.000 1.087 51 A CA -0.022 52.010 52.037 -0.009 0.000 0.779 51 A CB -0.311 18.683 19.000 -0.011 0.000 1.036 51 A HN 0.532 nan 8.150 nan 0.000 0.506 52 N N 0.856 119.549 118.700 -0.011 0.000 2.423 52 N HA 0.203 4.939 4.740 -0.007 0.000 0.275 52 N C -1.811 173.689 175.510 -0.017 0.000 1.283 52 N CA -1.023 52.020 53.050 -0.012 0.000 0.932 52 N CB 0.631 39.112 38.487 -0.010 0.000 1.185 52 N HN 0.260 nan 8.380 nan 0.000 0.483 53 P HA -0.129 nan 4.420 nan 0.000 0.216 53 P C 0.531 177.816 177.300 -0.024 0.000 1.153 53 P CA 1.160 64.249 63.100 -0.019 0.000 0.848 53 P CB 0.253 31.944 31.700 -0.015 0.000 0.787 54 E N -0.665 119.523 120.200 -0.019 0.000 2.023 54 E HA -0.142 4.204 4.350 -0.007 0.000 0.196 54 E C 1.952 178.535 176.600 -0.029 0.000 1.003 54 E CA 1.739 58.127 56.400 -0.020 0.000 0.809 54 E CB -0.936 28.757 29.700 -0.012 0.000 0.755 54 E HN 0.233 nan 8.360 nan 0.000 0.449 55 T N 1.291 115.828 114.554 -0.027 0.000 2.708 55 T HA -0.180 4.166 4.350 -0.007 0.000 0.266 55 T C 1.858 176.515 174.700 -0.071 0.000 1.037 55 T CA 1.429 63.507 62.100 -0.036 0.000 1.146 55 T CB -0.153 68.700 68.868 -0.025 0.000 0.865 55 T HN 0.102 nan 8.240 nan 0.000 0.435 56 K N 0.936 121.295 120.400 -0.068 0.000 2.009 56 K HA -0.160 4.156 4.320 -0.007 0.000 0.210 56 K C 2.326 178.856 176.600 -0.116 0.000 1.049 56 K CA 1.629 57.862 56.287 -0.091 0.000 0.929 56 K CB -0.067 32.398 32.500 -0.057 0.000 0.714 56 K HN 0.399 nan 8.250 nan 0.000 0.440 57 E N 0.187 120.338 120.200 -0.081 0.000 2.110 57 E HA -0.192 4.154 4.350 -0.007 0.000 0.193 57 E C 2.006 178.546 176.600 -0.101 0.000 0.988 57 E CA 1.166 57.519 56.400 -0.079 0.000 0.804 57 E CB 0.057 29.728 29.700 -0.049 0.000 0.745 57 E HN 0.385 nan 8.360 nan 0.000 0.458 58 E N 0.634 120.779 120.200 -0.092 0.000 2.058 58 E HA -0.196 4.150 4.350 -0.007 0.000 0.194 58 E C 2.239 178.747 176.600 -0.153 0.000 0.997 58 E CA 0.879 57.228 56.400 -0.084 0.000 0.801 58 E CB -0.068 29.604 29.700 -0.047 0.000 0.746 58 E HN 0.242 nan 8.360 nan 0.000 0.450 59 L N 0.643 121.710 121.223 -0.261 0.000 2.017 59 L HA -0.193 4.143 4.340 -0.007 0.000 0.208 59 L C 2.526 178.836 176.870 -0.932 0.000 1.073 59 L CA 0.936 55.417 54.840 -0.598 0.000 0.745 59 L CB -0.393 41.266 42.059 -0.666 0.000 0.894 59 L HN 0.168 nan 8.230 nan 0.000 0.432 60 I N -0.153 120.080 120.570 -0.562 0.000 2.208 60 I HA -0.328 3.838 4.170 -0.007 0.000 0.245 60 I C 2.176 178.194 176.117 -0.164 0.000 1.097 60 I CA 1.285 62.391 61.300 -0.323 0.000 1.363 60 I CB -0.453 37.470 38.000 -0.128 0.000 1.051 60 I HN 0.317 nan 8.210 nan 0.000 0.413 61 D N 0.578 120.899 120.400 -0.132 0.000 2.097 61 D HA -0.211 4.424 4.640 -0.007 0.000 0.195 61 D C 1.923 178.215 176.300 -0.013 0.000 0.989 61 D CA 1.179 55.149 54.000 -0.051 0.000 0.827 61 D CB -0.567 40.208 40.800 -0.042 0.000 0.966 61 D HN 0.384 nan 8.370 nan 0.000 0.456 62 N N 0.342 119.021 118.700 -0.035 0.000 2.120 62 N HA -0.188 4.548 4.740 -0.007 0.000 0.188 62 N C 2.005 177.656 175.510 0.234 0.000 1.024 62 N CA 0.986 54.089 53.050 0.089 0.000 0.852 62 N CB -0.255 38.320 38.487 0.146 0.000 1.003 62 N HN 0.382 nan 8.380 nan 0.000 0.424 63 Y N 1.011 121.365 120.300 0.091 0.000 2.128 63 Y HA -0.189 4.356 4.550 -0.008 0.000 0.284 63 Y C 2.798 178.712 175.900 0.022 0.000 1.154 63 Y CA 0.900 59.030 58.100 0.051 0.000 1.149 63 Y CB -0.139 38.307 38.460 -0.023 0.000 0.976 63 Y HN 0.216 nan 8.280 nan 0.000 0.505 64 Q N 0.019 119.923 119.800 0.172 0.000 2.124 64 Q HA -0.178 4.158 4.340 -0.007 0.000 0.202 64 Q C 2.422 178.460 176.000 0.063 0.000 0.977 64 Q CA 1.842 57.695 55.803 0.084 0.000 0.850 64 Q CB -0.263 28.504 28.738 0.049 0.000 0.901 64 Q HN 0.483 nan 8.270 nan 0.000 0.429 65 S N 0.268 116.012 115.700 0.073 0.000 2.447 65 S HA -0.048 4.418 4.470 -0.007 0.000 0.233 65 S C 1.757 176.392 174.600 0.058 0.000 1.006 65 S CA 0.635 58.867 58.200 0.053 0.000 0.957 65 S CB -0.185 63.045 63.200 0.049 0.000 0.773 65 S HN 0.301 nan 8.310 nan 0.000 0.507 66 L N 0.691 121.969 121.223 0.092 0.000 2.558 66 L HA 0.331 4.667 4.340 -0.007 0.000 0.225 66 L C 1.795 178.688 176.870 0.038 0.000 1.128 66 L CA 0.421 55.310 54.840 0.081 0.000 0.868 66 L CB -0.384 41.762 42.059 0.147 0.000 1.006 66 L HN 0.619 nan 8.230 nan 0.000 0.454 67 G N 0.052 108.866 108.800 0.022 0.000 2.144 67 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.218 67 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.218 67 G C 0.156 175.014 174.900 -0.070 0.000 0.988 67 G CA -0.154 44.932 45.100 -0.023 0.000 0.659 67 G HN 0.050 nan 8.290 nan 0.000 0.522 68 V N 2.443 122.330 119.914 -0.045 0.000 2.637 68 V HA 0.301 4.417 4.120 -0.007 0.000 0.296 68 V C 1.047 177.063 176.094 -0.130 0.000 1.046 68 V CA -0.394 61.840 62.300 -0.110 0.000 1.066 68 V CB 1.167 32.945 31.823 -0.075 0.000 0.968 68 V HN 0.257 nan 8.190 nan 0.000 0.483 69 I N 6.101 126.508 120.570 -0.272 0.000 2.312 69 I HA 0.286 4.451 4.170 -0.007 0.000 0.291 69 I C 0.132 176.214 176.117 -0.059 0.000 1.031 69 I CA -0.176 60.984 61.300 -0.233 0.000 1.293 69 I CB 0.849 38.524 38.000 -0.541 0.000 1.403 69 I HN 0.407 nan 8.210 nan 0.000 0.484 70 L N 7.246 128.474 121.223 0.009 0.000 2.290 70 L HA 0.420 4.755 4.340 -0.007 0.000 0.284 70 L C -0.231 176.684 176.870 0.076 0.000 1.078 70 L CA -0.373 54.499 54.840 0.052 0.000 0.815 70 L CB 0.685 42.773 42.059 0.048 0.000 1.162 70 L HN 0.344 nan 8.230 nan 0.000 0.435 71 L N 3.928 125.205 121.223 0.090 0.000 2.319 71 L HA 0.369 4.705 4.340 -0.007 0.000 0.281 71 L C 0.070 176.971 176.870 0.051 0.000 1.005 71 L CA -0.673 54.216 54.840 0.082 0.000 0.828 71 L CB 1.628 43.747 42.059 0.101 0.000 1.227 71 L HN 0.534 nan 8.230 nan 0.000 0.415 72 E N 2.779 123.001 120.200 0.037 0.000 2.344 72 E HA 0.531 4.877 4.350 -0.007 0.000 0.270 72 E C 0.178 176.789 176.600 0.018 0.000 1.021 72 E CA 0.108 56.523 56.400 0.026 0.000 0.887 72 E CB 1.802 31.514 29.700 0.020 0.000 0.997 72 E HN 0.811 nan 8.360 nan 0.000 0.429 73 G N 2.797 111.607 108.800 0.017 0.000 2.402 73 G HA2 0.156 4.112 3.960 -0.007 0.000 0.301 73 G HA3 0.156 4.112 3.960 -0.007 0.000 0.301 73 G C -1.620 173.289 174.900 0.014 0.000 1.615 73 G CA -0.844 44.263 45.100 0.011 0.000 0.889 73 G HN 0.291 nan 8.290 nan 0.000 0.647 74 D N 0.614 121.022 120.400 0.013 0.000 2.192 74 D HA 0.457 5.093 4.640 -0.007 0.000 0.246 74 D C 1.375 177.689 176.300 0.023 0.000 1.042 74 D CA -0.656 53.355 54.000 0.018 0.000 0.847 74 D CB 2.089 42.900 40.800 0.018 0.000 1.186 74 D HN 0.121 nan 8.370 nan 0.000 0.461 75 I N 1.859 122.447 120.570 0.029 0.000 2.530 75 I HA -0.210 3.955 4.170 -0.007 0.000 0.257 75 I C 1.791 177.933 176.117 0.042 0.000 1.179 75 I CA 1.124 62.446 61.300 0.036 0.000 1.440 75 I CB -0.519 37.508 38.000 0.045 0.000 1.087 75 I HN 0.321 nan 8.210 nan 0.000 0.440 76 N N -0.275 118.447 118.700 0.037 0.000 2.336 76 N HA -0.072 4.663 4.740 -0.007 0.000 0.189 76 N C 0.274 175.813 175.510 0.048 0.000 1.113 76 N CA 0.219 53.293 53.050 0.039 0.000 0.858 76 N CB 0.096 38.599 38.487 0.027 0.000 0.970 76 N HN 0.099 nan 8.380 nan 0.000 0.471 77 D N -0.310 120.117 120.400 0.046 0.000 2.540 77 D HA 0.009 4.645 4.640 -0.007 0.000 0.251 77 D C 0.777 177.114 176.300 0.062 0.000 1.159 77 D CA -0.338 53.692 54.000 0.049 0.000 0.974 77 D CB 0.079 40.895 40.800 0.026 0.000 0.996 77 D HN 0.289 nan 8.370 nan 0.000 0.512 78 H N 2.378 121.445 119.070 -0.005 0.000 2.297 78 H HA -0.242 4.310 4.556 -0.007 0.000 0.289 78 H C 1.638 176.960 175.328 -0.010 0.000 1.105 78 H CA 2.788 58.830 56.048 -0.010 0.000 1.219 78 H CB 0.316 30.072 29.762 -0.011 0.000 1.351 78 H HN 0.498 nan 8.280 nan 0.000 0.481 79 E N -1.083 119.106 120.200 -0.018 0.000 2.097 79 E HA -0.214 4.132 4.350 -0.007 0.000 0.196 79 E C 2.111 178.651 176.600 -0.100 0.000 1.000 79 E CA 2.210 58.566 56.400 -0.074 0.000 0.804 79 E CB -0.137 29.566 29.700 0.006 0.000 0.740 79 E HN 0.771 nan 8.360 nan 0.000 0.454 80 T N -1.006 113.513 114.554 -0.059 0.000 2.985 80 T HA -0.095 4.251 4.350 -0.007 0.000 0.266 80 T C 1.842 176.501 174.700 -0.068 0.000 1.076 80 T CA 0.675 62.746 62.100 -0.048 0.000 1.135 80 T CB -0.097 68.761 68.868 -0.017 0.000 0.890 80 T HN 0.105 nan 8.240 nan 0.000 0.480 81 L N 1.331 122.496 121.223 -0.096 0.000 2.072 81 L HA 0.191 4.527 4.340 -0.007 0.000 0.205 81 L C 2.604 179.388 176.870 -0.142 0.000 1.079 81 L CA 1.190 55.971 54.840 -0.097 0.000 0.752 81 L CB -0.628 41.383 42.059 -0.080 0.000 0.906 81 L HN 0.146 nan 8.230 nan 0.000 0.436 82 V N -0.112 119.658 119.914 -0.240 0.000 2.343 82 V HA -0.300 3.816 4.120 -0.007 0.000 0.247 82 V C 2.603 178.616 176.094 -0.136 0.000 1.051 82 V CA 1.987 64.154 62.300 -0.223 0.000 1.036 82 V CB -0.745 30.888 31.823 -0.316 0.000 0.654 82 V HN 0.507 nan 8.190 nan 0.000 0.451 83 K N 0.354 120.685 120.400 -0.115 0.000 2.063 83 K HA -0.201 4.115 4.320 -0.007 0.000 0.208 83 K C 2.157 178.715 176.600 -0.070 0.000 1.048 83 K CA 1.684 57.925 56.287 -0.076 0.000 0.928 83 K CB -0.286 32.181 32.500 -0.055 0.000 0.713 83 K HN 0.437 nan 8.250 nan 0.000 0.442 84 A N 1.335 124.115 122.820 -0.068 0.000 1.872 84 A HA -0.090 4.226 4.320 -0.007 0.000 0.214 84 A C 1.984 179.509 177.584 -0.098 0.000 1.187 84 A CA 1.089 53.087 52.037 -0.065 0.000 0.614 84 A CB -0.405 18.574 19.000 -0.036 0.000 0.826 84 A HN 0.275 nan 8.150 nan 0.000 0.442 85 I N 0.238 120.754 120.570 -0.090 0.000 2.335 85 I HA -0.216 3.950 4.170 -0.007 0.000 0.251 85 I C 2.007 178.065 176.117 -0.099 0.000 1.129 85 I CA 1.530 62.777 61.300 -0.089 0.000 1.402 85 I CB -1.212 36.737 38.000 -0.085 0.000 1.069 85 I HN 0.357 nan 8.210 nan 0.000 0.424 86 K N 0.421 120.764 120.400 -0.095 0.000 2.362 86 K HA -0.128 4.188 4.320 -0.007 0.000 0.200 86 K C 1.727 178.264 176.600 -0.105 0.000 1.046 86 K CA 0.682 56.919 56.287 -0.084 0.000 0.952 86 K CB -0.032 32.427 32.500 -0.068 0.000 0.753 86 K HN 0.487 nan 8.250 nan 0.000 0.466 87 Q N 0.281 119.988 119.800 -0.155 0.000 2.360 87 Q HA 0.026 4.362 4.340 -0.007 0.000 0.202 87 Q C 0.366 176.151 176.000 -0.358 0.000 0.915 87 Q CA 0.041 55.708 55.803 -0.227 0.000 0.943 87 Q CB 0.629 29.214 28.738 -0.256 0.000 1.064 87 Q HN 0.124 nan 8.270 nan 0.000 0.511 88 V N -4.415 115.332 119.914 -0.278 0.000 3.156 88 V HA 0.386 4.502 4.120 -0.007 0.000 0.311 88 V C -0.352 175.683 176.094 -0.098 0.000 1.208 88 V CA -0.857 61.294 62.300 -0.249 0.000 1.063 88 V CB 2.061 33.724 31.823 -0.268 0.000 1.098 88 V HN -0.126 nan 8.190 nan 0.000 0.452 89 D N -0.154 120.222 120.400 -0.040 0.000 2.470 89 D HA 0.350 4.986 4.640 -0.007 0.000 0.238 89 D C 0.226 176.560 176.300 0.055 0.000 1.054 89 D CA 0.862 54.868 54.000 0.009 0.000 0.896 89 D CB 1.484 42.297 40.800 0.022 0.000 1.118 89 D HN 0.483 nan 8.370 nan 0.000 0.497 90 I N 1.776 122.391 120.570 0.075 0.000 2.465 90 I HA 0.247 4.413 4.170 -0.007 0.000 0.291 90 I C -0.743 175.469 176.117 0.159 0.000 1.014 90 I CA -0.823 60.566 61.300 0.148 0.000 1.093 90 I CB 2.939 41.033 38.000 0.156 0.000 1.267 90 I HN -0.375 nan 8.210 nan 0.000 0.431 91 V N 7.210 127.284 119.914 0.266 0.000 2.448 91 V HA 0.492 4.608 4.120 -0.007 0.000 0.295 91 V C -0.132 176.205 176.094 0.405 0.000 1.025 91 V CA -0.417 62.063 62.300 0.300 0.000 0.859 91 V CB 1.923 33.941 31.823 0.324 0.000 0.988 91 V HN 0.475 nan 8.190 nan 0.000 0.431 92 I N 4.292 125.008 120.570 0.244 0.000 2.418 92 I HA 0.339 4.505 4.170 -0.007 0.000 0.287 92 I C -0.301 175.945 176.117 0.215 0.000 1.008 92 I CA -0.276 61.140 61.300 0.193 0.000 1.104 92 I CB 1.696 39.676 38.000 -0.032 0.000 1.264 92 I HN 0.603 nan 8.210 nan 0.000 0.438 93 C N 7.153 126.616 119.300 0.273 0.000 2.168 93 C HA 0.684 5.140 4.460 -0.007 0.000 0.333 93 C C 0.985 176.129 174.990 0.258 0.000 1.106 93 C CA -0.520 58.652 59.018 0.256 0.000 1.574 93 C CB -1.022 26.905 27.740 0.312 0.000 2.055 93 C HN 0.811 nan 8.230 nan 0.000 0.473 94 A N 5.300 128.183 122.820 0.104 0.000 2.454 94 A HA 0.566 4.882 4.320 -0.007 0.000 0.260 94 A C 0.791 178.380 177.584 0.008 0.000 1.106 94 A CA 0.225 52.220 52.037 -0.070 0.000 0.780 94 A CB 0.224 19.094 19.000 -0.216 0.000 1.044 94 A HN 1.686 nan 8.150 nan 0.000 0.498 95 A N 2.906 125.762 122.820 0.061 0.000 2.540 95 A HA 0.470 4.786 4.320 -0.007 0.000 0.264 95 A C 1.013 178.613 177.584 0.027 0.000 1.080 95 A CA 0.878 52.982 52.037 0.112 0.000 0.776 95 A CB -0.688 18.435 19.000 0.206 0.000 1.011 95 A HN 1.765 nan 8.150 nan 0.000 0.514 96 G N 1.252 110.075 108.800 0.038 0.000 3.265 96 G HA2 0.373 4.329 3.960 -0.007 0.000 0.171 96 G HA3 0.373 4.329 3.960 -0.007 0.000 0.171 96 G C 0.610 175.523 174.900 0.023 0.000 1.110 96 G CA -0.015 45.094 45.100 0.014 0.000 0.855 96 G HN 0.624 nan 8.290 nan 0.000 0.658 97 R N -0.665 119.843 120.500 0.015 0.000 2.310 97 R HA 0.256 4.591 4.340 -0.007 0.000 0.202 97 R C 0.339 176.649 176.300 0.018 0.000 0.933 97 R CA -0.266 55.841 56.100 0.011 0.000 1.054 97 R CB -0.382 29.920 30.300 0.004 0.000 0.985 97 R HN 0.256 nan 8.270 nan 0.000 0.489 98 L N 1.850 123.091 121.223 0.031 0.000 2.367 98 L HA 0.221 4.557 4.340 -0.007 0.000 0.275 98 L C -0.615 176.281 176.870 0.044 0.000 1.129 98 L CA 0.003 54.867 54.840 0.040 0.000 0.839 98 L CB 0.816 42.910 42.059 0.058 0.000 1.133 98 L HN 0.024 nan 8.230 nan 0.000 0.453 99 L N 6.655 127.899 121.223 0.035 0.000 2.513 99 L HA 0.000 4.336 4.340 -0.007 0.000 0.272 99 L C 1.550 178.450 176.870 0.050 0.000 1.187 99 L CA 0.177 55.037 54.840 0.033 0.000 0.895 99 L CB 0.330 42.403 42.059 0.022 0.000 1.147 99 L HN 0.783 nan 8.230 nan 0.000 0.483 100 I N 1.546 122.148 120.570 0.053 0.000 2.248 100 I HA -0.291 3.875 4.170 -0.007 0.000 0.248 100 I C 2.170 178.322 176.117 0.059 0.000 1.107 100 I CA 1.092 62.430 61.300 0.064 0.000 1.373 100 I CB -0.106 37.930 38.000 0.059 0.000 1.055 100 I HN 0.755 nan 8.210 nan 0.000 0.418 101 E N 1.067 121.294 120.200 0.044 0.000 2.204 101 E HA -0.211 4.135 4.350 -0.007 0.000 0.194 101 E C 1.458 178.084 176.600 0.043 0.000 0.989 101 E CA 1.095 57.518 56.400 0.038 0.000 0.824 101 E CB -0.150 29.564 29.700 0.025 0.000 0.756 101 E HN 0.333 nan 8.360 nan 0.000 0.477 102 D N 0.019 120.447 120.400 0.047 0.000 2.378 102 D HA -0.107 4.529 4.640 -0.007 0.000 0.222 102 D C 1.222 177.563 176.300 0.067 0.000 0.980 102 D CA 0.438 54.467 54.000 0.049 0.000 0.907 102 D CB -0.051 40.777 40.800 0.047 0.000 0.899 102 D HN 0.361 nan 8.370 nan 0.000 0.527 103 Q N -0.295 119.560 119.800 0.091 0.000 2.364 103 Q HA -0.057 4.279 4.340 -0.007 0.000 0.207 103 Q C 1.932 177.984 176.000 0.087 0.000 0.970 103 Q CA 0.370 56.253 55.803 0.133 0.000 0.888 103 Q CB 0.300 29.160 28.738 0.202 0.000 0.951 103 Q HN 0.229 nan 8.270 nan 0.000 0.469 104 V N 1.179 121.128 119.914 0.058 0.000 2.515 104 V HA -0.255 3.861 4.120 -0.007 0.000 0.250 104 V C 1.946 178.050 176.094 0.016 0.000 1.058 104 V CA 1.696 64.015 62.300 0.031 0.000 1.064 104 V CB -0.323 31.513 31.823 0.022 0.000 0.675 104 V HN 0.311 nan 8.190 nan 0.000 0.461 105 K N -0.165 120.252 120.400 0.028 0.000 2.148 105 K HA -0.035 4.281 4.320 -0.007 0.000 0.204 105 K C 2.006 178.629 176.600 0.039 0.000 1.050 105 K CA 1.321 57.633 56.287 0.041 0.000 0.942 105 K CB -0.200 32.330 32.500 0.050 0.000 0.724 105 K HN 0.411 nan 8.250 nan 0.000 0.446 106 I N 0.877 121.450 120.570 0.006 0.000 2.286 106 I HA -0.237 3.928 4.170 -0.007 0.000 0.245 106 I C 2.190 178.195 176.117 -0.186 0.000 1.104 106 I CA 1.132 62.392 61.300 -0.068 0.000 1.397 106 I CB -0.224 37.749 38.000 -0.045 0.000 1.072 106 I HN 0.086 nan 8.210 nan 0.000 0.417 107 I N 0.871 121.333 120.570 -0.179 0.000 2.226 107 I HA -0.303 3.863 4.170 -0.007 0.000 0.245 107 I C 2.648 178.710 176.117 -0.091 0.000 1.100 107 I CA 1.380 62.562 61.300 -0.198 0.000 1.374 107 I CB -0.366 37.583 38.000 -0.085 0.000 1.057 107 I HN 0.198 nan 8.210 nan 0.000 0.413 108 K N 1.389 121.774 120.400 -0.024 0.000 2.057 108 K HA -0.190 4.126 4.320 -0.007 0.000 0.207 108 K C 2.190 178.852 176.600 0.104 0.000 1.049 108 K CA 1.525 57.829 56.287 0.028 0.000 0.931 108 K CB -0.086 32.423 32.500 0.015 0.000 0.714 108 K HN 0.294 nan 8.250 nan 0.000 0.440 109 A N 1.252 124.134 122.820 0.104 0.000 1.898 109 A HA -0.092 4.224 4.320 -0.007 0.000 0.216 109 A C 2.067 179.620 177.584 -0.053 0.000 1.181 109 A CA 1.236 53.290 52.037 0.029 0.000 0.620 109 A CB -0.484 18.474 19.000 -0.071 0.000 0.819 109 A HN 0.331 nan 8.150 nan 0.000 0.442 110 I N -0.373 120.135 120.570 -0.102 0.000 2.179 110 I HA -0.269 3.896 4.170 -0.007 0.000 0.242 110 I C 2.382 178.461 176.117 -0.063 0.000 1.088 110 I CA 1.307 62.535 61.300 -0.120 0.000 1.357 110 I CB -0.249 37.615 38.000 -0.227 0.000 1.051 110 I HN 0.212 nan 8.210 nan 0.000 0.409 111 K N 0.563 120.937 120.400 -0.044 0.000 2.063 111 K HA -0.260 4.056 4.320 -0.007 0.000 0.208 111 K C 1.954 178.554 176.600 0.000 0.000 1.048 111 K CA 1.606 57.884 56.287 -0.014 0.000 0.928 111 K CB -0.439 32.059 32.500 -0.003 0.000 0.713 111 K HN 0.445 nan 8.250 nan 0.000 0.442 112 E N 0.425 120.635 120.200 0.018 0.000 2.106 112 E HA -0.123 4.223 4.350 -0.007 0.000 0.192 112 E C 1.921 178.517 176.600 -0.007 0.000 0.984 112 E CA 0.884 57.299 56.400 0.026 0.000 0.806 112 E CB 0.021 29.769 29.700 0.080 0.000 0.750 112 E HN 0.263 nan 8.360 nan 0.000 0.458 113 A N 0.389 123.191 122.820 -0.031 0.000 1.877 113 A HA -0.055 4.261 4.320 -0.007 0.000 0.216 113 A C 2.211 179.779 177.584 -0.026 0.000 1.186 113 A CA 1.899 53.911 52.037 -0.041 0.000 0.620 113 A CB -1.144 17.821 19.000 -0.058 0.000 0.822 113 A HN 0.568 nan 8.150 nan 0.000 0.443 114 G N -0.286 108.501 108.800 -0.021 0.000 2.189 114 G HA2 -0.388 3.568 3.960 -0.007 0.000 0.267 114 G HA3 -0.388 3.568 3.960 -0.007 0.000 0.267 114 G C 0.583 175.477 174.900 -0.010 0.000 0.975 114 G CA 1.033 46.126 45.100 -0.011 0.000 0.644 114 G HN 1.013 nan 8.290 nan 0.000 0.537 115 N N -0.156 118.534 118.700 -0.016 0.000 2.205 115 N HA 0.149 4.885 4.740 -0.007 0.000 0.201 115 N C 0.500 176.007 175.510 -0.005 0.000 1.128 115 N CA 0.412 53.454 53.050 -0.012 0.000 0.867 115 N CB 0.495 38.969 38.487 -0.022 0.000 0.996 115 N HN 0.282 nan 8.380 nan 0.000 0.503 116 V N 2.377 122.290 119.914 -0.000 0.000 2.521 116 V HA 0.045 4.161 4.120 -0.007 0.000 0.286 116 V C 1.232 177.349 176.094 0.038 0.000 1.034 116 V CA -0.062 62.251 62.300 0.023 0.000 1.045 116 V CB 1.263 33.103 31.823 0.028 0.000 0.974 116 V HN 0.140 nan 8.190 nan 0.000 0.480 117 K N 3.119 123.549 120.400 0.050 0.000 2.262 117 K HA 0.188 4.504 4.320 -0.007 0.000 0.200 117 K C 0.544 177.178 176.600 0.056 0.000 1.049 117 K CA 0.565 56.878 56.287 0.043 0.000 0.979 117 K CB 0.233 32.758 32.500 0.040 0.000 0.773 117 K HN 0.604 nan 8.250 nan 0.000 0.474 118 K N -0.290 120.177 120.400 0.113 0.000 2.569 118 K HA 0.197 4.513 4.320 -0.007 0.000 0.259 118 K C -2.051 174.722 176.600 0.289 0.000 0.932 118 K CA -0.542 55.823 56.287 0.129 0.000 0.833 118 K CB 1.151 33.704 32.500 0.088 0.000 1.340 118 K HN -0.148 nan 8.250 nan 0.000 0.429 119 F N 4.728 124.732 119.950 0.090 0.000 2.467 119 F HA 0.570 5.091 4.527 -0.009 0.000 0.336 119 F C -1.746 174.154 175.800 0.166 0.000 1.123 119 F CA -1.121 56.985 58.000 0.176 0.000 0.964 119 F CB 0.811 39.895 39.000 0.139 0.000 1.136 119 F HN 0.374 nan 8.300 nan 0.000 0.447 120 F N 7.982 127.680 119.950 -0.420 0.000 2.308 120 F HA 0.440 4.963 4.527 -0.008 0.000 0.370 120 F C -2.063 173.250 175.800 -0.812 0.000 1.100 120 F CA -2.393 55.343 58.000 -0.440 0.000 1.108 120 F CB 0.637 39.574 39.000 -0.105 0.000 1.293 120 F HN 0.314 nan 8.300 nan 0.000 0.478 121 P HA 0.006 nan 4.420 nan 0.000 0.275 121 P C -0.123 177.118 177.300 -0.098 0.000 1.266 121 P CA -0.440 62.356 63.100 -0.506 0.000 0.793 121 P CB 0.960 32.490 31.700 -0.284 0.000 1.074 122 S N 0.581 116.317 115.700 0.060 0.000 3.455 122 S HA 0.028 4.494 4.470 -0.007 0.000 0.288 122 S C 0.708 175.370 174.600 0.102 0.000 1.231 122 S CA -0.159 58.162 58.200 0.202 0.000 1.031 122 S CB -1.083 62.234 63.200 0.194 0.000 1.570 122 S HN 0.231 nan 8.310 nan 0.000 0.519 123 E N 2.766 122.932 120.200 -0.056 0.000 3.172 123 E HA 0.235 4.581 4.350 -0.007 0.000 0.339 123 E C 0.137 176.719 176.600 -0.029 0.000 0.677 123 E CA -0.119 56.158 56.400 -0.205 0.000 1.512 123 E CB -0.367 29.080 29.700 -0.422 0.000 2.231 123 E HN 0.689 nan 8.360 nan 0.000 0.534 124 F N 0.082 120.039 119.950 0.012 0.000 3.067 124 F HA -0.213 4.309 4.527 -0.008 0.000 0.279 124 F C 0.692 176.476 175.800 -0.026 0.000 0.945 124 F CA 0.538 58.570 58.000 0.053 0.000 0.948 124 F CB -1.593 37.559 39.000 0.253 0.000 0.898 124 F HN 0.344 nan 8.300 nan 0.000 0.746 125 G N -0.726 108.003 108.800 -0.119 0.000 2.793 125 G HA2 0.661 4.617 3.960 -0.007 0.000 0.248 125 G HA3 0.661 4.617 3.960 -0.007 0.000 0.248 125 G C -0.382 174.242 174.900 -0.461 0.000 1.198 125 G CA -0.517 44.461 45.100 -0.204 0.000 0.865 125 G HN 0.485 nan 8.290 nan 0.000 0.534 126 L N -1.251 119.676 121.223 -0.493 0.000 2.479 126 L HA 0.646 4.982 4.340 -0.007 0.000 0.248 126 L C -0.428 176.122 176.870 -0.534 0.000 1.205 126 L CA -0.561 53.912 54.840 -0.612 0.000 0.817 126 L CB 0.513 42.347 42.059 -0.376 0.000 1.162 126 L HN 0.310 nan 8.230 nan 0.000 0.486 127 D N 0.571 120.743 120.400 -0.380 0.000 2.352 127 D HA 0.130 4.766 4.640 -0.007 0.000 0.245 127 D C 1.064 177.184 176.300 -0.300 0.000 1.224 127 D CA -0.313 53.508 54.000 -0.300 0.000 0.879 127 D CB 1.436 42.118 40.800 -0.197 0.000 1.057 127 D HN 0.530 nan 8.370 nan 0.000 0.491 128 V N 1.178 120.895 119.914 -0.327 0.000 3.241 128 V HA -0.064 4.052 4.120 -0.007 0.000 0.269 128 V C 0.868 176.947 176.094 -0.025 0.000 1.151 128 V CA 1.080 63.235 62.300 -0.242 0.000 1.158 128 V CB -0.205 31.470 31.823 -0.247 0.000 0.764 128 V HN 0.273 nan 8.190 nan 0.000 0.508 129 D N 0.806 121.142 120.400 -0.107 0.000 2.349 129 D HA 0.180 4.816 4.640 -0.007 0.000 0.214 129 D C 0.986 177.220 176.300 -0.110 0.000 1.063 129 D CA 0.390 54.340 54.000 -0.084 0.000 0.847 129 D CB 0.152 40.895 40.800 -0.096 0.000 0.933 129 D HN 0.510 nan 8.370 nan 0.000 0.513 130 R N 1.239 121.658 120.500 -0.134 0.000 2.681 130 R HA 0.153 4.489 4.340 -0.007 0.000 0.277 130 R C -0.420 175.830 176.300 -0.082 0.000 1.563 130 R CA -0.372 55.615 56.100 -0.188 0.000 1.673 130 R CB 0.760 30.810 30.300 -0.417 0.000 1.258 130 R HN 0.231 nan 8.270 nan 0.000 0.650 131 H N -1.477 117.536 119.070 -0.095 0.000 2.985 131 H HA 0.376 4.927 4.556 -0.009 0.000 0.360 131 H C -1.263 174.084 175.328 0.032 0.000 1.221 131 H CA -0.773 55.259 56.048 -0.028 0.000 1.121 131 H CB 2.288 32.043 29.762 -0.012 0.000 1.854 131 H HN 0.054 nan 8.280 nan 0.000 0.551 132 D N 0.940 121.389 120.400 0.081 0.000 2.908 132 D HA 0.299 4.935 4.640 -0.007 0.000 0.361 132 D C 0.178 176.621 176.300 0.238 0.000 1.416 132 D CA -0.262 53.766 54.000 0.047 0.000 0.796 132 D CB 1.089 41.904 40.800 0.025 0.000 1.185 132 D HN 0.689 nan 8.370 nan 0.000 0.451 133 A N 0.661 123.791 122.820 0.517 0.000 2.332 133 A HA 0.543 4.859 4.320 -0.007 0.000 0.258 133 A C 0.716 178.437 177.584 0.228 0.000 1.087 133 A CA -0.361 51.913 52.037 0.396 0.000 0.802 133 A CB 0.731 19.960 19.000 0.381 0.000 1.042 133 A HN 0.126 nan 8.150 nan 0.000 0.489 134 V N -1.292 118.694 119.914 0.120 0.000 3.093 134 V HA 0.589 4.705 4.120 -0.007 0.000 0.320 134 V C 0.028 176.087 176.094 -0.059 0.000 1.093 134 V CA -1.119 61.190 62.300 0.015 0.000 1.016 134 V CB 1.101 32.886 31.823 -0.065 0.000 1.096 134 V HN 0.821 nan 8.190 nan 0.000 0.452 135 E N 2.631 122.799 120.200 -0.053 0.000 2.404 135 E HA 0.230 4.576 4.350 -0.007 0.000 0.261 135 E C -1.823 174.732 176.600 -0.074 0.000 1.074 135 E CA -1.722 54.639 56.400 -0.065 0.000 0.917 135 E CB 0.801 30.485 29.700 -0.026 0.000 0.965 135 E HN 0.680 nan 8.360 nan 0.000 0.433 136 P HA 0.007 nan 4.420 nan 0.000 0.255 136 P C 1.138 178.355 177.300 -0.139 0.000 1.248 136 P CA 0.265 63.350 63.100 -0.025 0.000 0.807 136 P CB 0.437 32.209 31.700 0.120 0.000 1.150 137 V N 0.593 120.280 119.914 -0.378 0.000 2.719 137 V HA -0.103 4.013 4.120 -0.007 0.000 0.252 137 V C 2.759 178.362 176.094 -0.818 0.000 1.065 137 V CA 1.269 63.133 62.300 -0.728 0.000 1.086 137 V CB -0.904 30.331 31.823 -0.980 0.000 0.700 137 V HN -0.016 nan 8.190 nan 0.000 0.467 138 R N -0.145 120.086 120.500 -0.448 0.000 2.096 138 R HA -0.279 4.057 4.340 -0.007 0.000 0.240 138 R C 2.398 178.606 176.300 -0.153 0.000 1.139 138 R CA 2.530 58.492 56.100 -0.230 0.000 0.952 138 R CB -0.434 29.873 30.300 0.012 0.000 0.854 138 R HN 0.715 nan 8.270 nan 0.000 0.436 139 Q N 0.022 119.755 119.800 -0.112 0.000 2.135 139 Q HA -0.142 4.194 4.340 -0.007 0.000 0.204 139 Q C 1.882 177.860 176.000 -0.037 0.000 0.981 139 Q CA 1.879 57.658 55.803 -0.040 0.000 0.856 139 Q CB 0.112 28.839 28.738 -0.017 0.000 0.902 139 Q HN 0.306 nan 8.270 nan 0.000 0.425 140 V N 0.278 120.128 119.914 -0.106 0.000 2.358 140 V HA -0.220 3.896 4.120 -0.007 0.000 0.246 140 V C 1.985 178.131 176.094 0.087 0.000 1.047 140 V CA 1.766 64.055 62.300 -0.019 0.000 1.035 140 V CB -0.712 31.105 31.823 -0.010 0.000 0.658 140 V HN 0.417 nan 8.190 nan 0.000 0.452 141 F N -0.133 119.743 119.950 -0.123 0.000 2.146 141 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 141 F C 2.706 178.441 175.800 -0.108 0.000 1.096 141 F CA 0.759 58.629 58.000 -0.217 0.000 1.275 141 F CB -0.182 38.454 39.000 -0.606 0.000 1.008 141 F HN 0.160 nan 8.300 nan 0.000 0.480 142 E N 0.634 120.925 120.200 0.152 0.000 2.150 142 E HA -0.176 4.170 4.350 -0.007 0.000 0.193 142 E C 1.907 178.542 176.600 0.058 0.000 0.985 142 E CA 0.782 57.253 56.400 0.118 0.000 0.814 142 E CB -0.378 29.386 29.700 0.106 0.000 0.752 142 E HN 0.541 nan 8.360 nan 0.000 0.466 143 E N 0.753 120.983 120.200 0.050 0.000 2.051 143 E HA -0.153 4.193 4.350 -0.007 0.000 0.192 143 E C 1.986 178.594 176.600 0.014 0.000 0.991 143 E CA 0.903 57.322 56.400 0.031 0.000 0.799 143 E CB 0.065 29.787 29.700 0.037 0.000 0.748 143 E HN 0.182 nan 8.360 nan 0.000 0.449 144 K N 0.203 120.612 120.400 0.014 0.000 2.097 144 K HA -0.098 4.218 4.320 -0.007 0.000 0.206 144 K C 2.143 178.673 176.600 -0.117 0.000 1.049 144 K CA 0.964 57.224 56.287 -0.046 0.000 0.933 144 K CB -0.093 32.375 32.500 -0.053 0.000 0.717 144 K HN 0.028 nan 8.250 nan 0.000 0.442 145 A N 1.191 123.960 122.820 -0.085 0.000 1.933 145 A HA -0.140 4.175 4.320 -0.007 0.000 0.218 145 A C 2.226 179.752 177.584 -0.095 0.000 1.175 145 A CA 1.708 53.675 52.037 -0.115 0.000 0.628 145 A CB -0.456 18.521 19.000 -0.037 0.000 0.814 145 A HN 0.156 nan 8.150 nan 0.000 0.444 146 S N -0.272 115.400 115.700 -0.046 0.000 2.382 146 S HA -0.129 4.337 4.470 -0.007 0.000 0.228 146 S C 1.710 176.288 174.600 -0.037 0.000 1.027 146 S CA 1.490 59.672 58.200 -0.030 0.000 0.991 146 S CB -0.396 62.800 63.200 -0.007 0.000 0.823 146 S HN 0.448 nan 8.310 nan 0.000 0.469 147 I N 1.724 122.268 120.570 -0.042 0.000 2.286 147 I HA -0.101 4.064 4.170 -0.007 0.000 0.248 147 I C 2.363 178.446 176.117 -0.057 0.000 1.115 147 I CA 1.174 62.462 61.300 -0.019 0.000 1.392 147 I CB -0.470 37.532 38.000 0.003 0.000 1.065 147 I HN 0.147 nan 8.210 nan 0.000 0.418 148 R N -0.146 120.251 120.500 -0.172 0.000 2.081 148 R HA -0.112 4.224 4.340 -0.007 0.000 0.235 148 R C 2.345 178.569 176.300 -0.126 0.000 1.131 148 R CA 0.955 56.899 56.100 -0.259 0.000 0.960 148 R CB -0.274 29.733 30.300 -0.487 0.000 0.856 148 R HN 0.247 nan 8.270 nan 0.000 0.436 149 R N 0.317 120.763 120.500 -0.089 0.000 2.092 149 R HA -0.052 4.284 4.340 -0.007 0.000 0.231 149 R C 2.286 178.574 176.300 -0.020 0.000 1.119 149 R CA 0.898 56.970 56.100 -0.046 0.000 0.970 149 R CB -0.833 29.447 30.300 -0.033 0.000 0.864 149 R HN 0.134 nan 8.270 nan 0.000 0.440 150 V N 1.711 121.620 119.914 -0.010 0.000 2.295 150 V HA -0.212 3.904 4.120 -0.007 0.000 0.246 150 V C 2.489 178.600 176.094 0.029 0.000 1.049 150 V CA 1.362 63.670 62.300 0.012 0.000 1.024 150 V CB -0.417 31.419 31.823 0.021 0.000 0.648 150 V HN 0.114 nan 8.190 nan 0.000 0.447 151 I N 0.331 120.924 120.570 0.038 0.000 2.127 151 I HA -0.261 3.905 4.170 -0.007 0.000 0.241 151 I C 2.549 178.700 176.117 0.056 0.000 1.075 151 I CA 1.922 63.268 61.300 0.077 0.000 1.334 151 I CB -1.186 36.870 38.000 0.093 0.000 1.040 151 I HN 0.478 nan 8.210 nan 0.000 0.405 152 E N 0.811 121.002 120.200 -0.015 0.000 2.072 152 E HA -0.156 4.190 4.350 -0.007 0.000 0.191 152 E C 2.314 178.953 176.600 0.063 0.000 0.985 152 E CA 1.362 57.786 56.400 0.040 0.000 0.801 152 E CB -0.198 29.501 29.700 -0.003 0.000 0.750 152 E HN 0.499 nan 8.360 nan 0.000 0.452 153 A N 1.492 124.333 122.820 0.035 0.000 1.930 153 A HA -0.164 4.152 4.320 -0.007 0.000 0.217 153 A C 1.788 179.394 177.584 0.037 0.000 1.175 153 A CA 1.125 53.181 52.037 0.032 0.000 0.627 153 A CB -0.154 18.857 19.000 0.019 0.000 0.815 153 A HN 0.044 nan 8.150 nan 0.000 0.443 154 E N -0.815 119.411 120.200 0.042 0.000 2.502 154 E HA 0.152 4.497 4.350 -0.007 0.000 0.194 154 E C 1.178 177.810 176.600 0.053 0.000 1.062 154 E CA 0.577 57.001 56.400 0.040 0.000 0.867 154 E CB -0.435 29.285 29.700 0.035 0.000 0.888 154 E HN 0.750 nan 8.360 nan 0.000 0.510 155 G N 1.390 110.234 108.800 0.073 0.000 2.203 155 G HA2 -0.301 3.655 3.960 -0.007 0.000 0.263 155 G HA3 -0.301 3.655 3.960 -0.007 0.000 0.263 155 G C 0.443 175.403 174.900 0.100 0.000 1.012 155 G CA 0.481 45.631 45.100 0.083 0.000 0.749 155 G HN 0.202 nan 8.290 nan 0.000 0.512 156 V N 2.763 122.760 119.914 0.138 0.000 2.508 156 V HA 0.328 4.444 4.120 -0.007 0.000 0.281 156 V C -0.876 175.358 176.094 0.232 0.000 1.041 156 V CA -1.092 61.303 62.300 0.158 0.000 1.016 156 V CB 1.196 33.122 31.823 0.172 0.000 0.984 156 V HN 0.303 nan 8.190 nan 0.000 0.478 157 P HA 0.179 nan 4.420 nan 0.000 0.268 157 P C -1.342 176.002 177.300 0.072 0.000 1.204 157 P CA 0.299 63.408 63.100 0.015 0.000 0.768 157 P CB 0.365 32.056 31.700 -0.014 0.000 0.842 158 Y N -0.832 119.375 120.300 -0.154 0.000 2.655 158 Y HA 0.817 5.365 4.550 -0.004 0.000 0.336 158 Y C -1.104 174.448 175.900 -0.580 0.000 1.154 158 Y CA -1.145 56.767 58.100 -0.314 0.000 1.055 158 Y CB 0.921 39.184 38.460 -0.328 0.000 1.295 158 Y HN 0.230 nan 8.280 nan 0.000 0.465 159 T N 1.498 115.683 114.554 -0.616 0.000 3.172 159 T HA 0.343 4.689 4.350 -0.007 0.000 0.320 159 T C -1.796 172.512 174.700 -0.653 0.000 1.085 159 T CA -0.712 60.895 62.100 -0.821 0.000 1.052 159 T CB 0.365 68.460 68.868 -1.287 0.000 1.107 159 T HN 0.624 nan 8.240 nan 0.000 0.458 160 Y N 2.937 123.056 120.300 -0.302 0.000 2.385 160 Y HA 0.425 4.972 4.550 -0.004 0.000 0.341 160 Y C 0.233 175.923 175.900 -0.350 0.000 0.965 160 Y CA -1.322 56.584 58.100 -0.324 0.000 1.180 160 Y CB 0.954 39.258 38.460 -0.259 0.000 1.139 160 Y HN 0.259 nan 8.280 nan 0.000 0.502 161 L N 5.347 126.429 121.223 -0.235 0.000 2.312 161 L HA 0.270 4.606 4.340 -0.007 0.000 0.287 161 L C -0.856 175.796 176.870 -0.363 0.000 1.091 161 L CA -0.169 54.521 54.840 -0.250 0.000 0.846 161 L CB -0.259 41.662 42.059 -0.230 0.000 1.219 161 L HN 0.804 nan 8.230 nan 0.000 0.439 162 C N 4.908 124.003 119.300 -0.343 0.000 2.146 162 C HA 0.194 4.650 4.460 -0.007 0.000 0.338 162 C C 1.702 176.468 174.990 -0.373 0.000 1.074 162 C CA -0.888 57.877 59.018 -0.422 0.000 1.527 162 C CB -1.002 26.432 27.740 -0.509 0.000 1.915 162 C HN 0.936 nan 8.230 nan 0.000 0.453 163 C N 1.899 120.998 119.300 -0.334 0.000 2.791 163 C HA 0.215 4.671 4.460 -0.007 0.000 0.270 163 C C 1.382 176.182 174.990 -0.317 0.000 1.257 163 C CA -0.092 58.755 59.018 -0.284 0.000 1.699 163 C CB -1.900 25.693 27.740 -0.245 0.000 1.904 163 C HN 0.932 nan 8.230 nan 0.000 0.603 164 H N 1.427 120.319 119.070 -0.298 0.000 1.452 164 H HA -0.273 4.279 4.556 -0.007 0.000 0.090 164 H C 0.870 175.934 175.328 -0.441 0.000 0.692 164 H CA 1.863 57.713 56.048 -0.330 0.000 1.901 164 H CB -1.876 27.717 29.762 -0.281 0.000 2.257 164 H HN 0.734 nan 8.280 nan 0.000 0.961 165 A N 1.832 124.455 122.820 -0.328 0.000 2.302 165 A HA 0.464 4.780 4.320 -0.007 0.000 0.295 165 A C -0.345 177.255 177.584 0.026 0.000 1.235 165 A CA -0.253 51.574 52.037 -0.350 0.000 0.876 165 A CB -0.557 18.015 19.000 -0.713 0.000 1.133 165 A HN 0.276 nan 8.150 nan 0.000 0.533 166 F N 2.144 122.323 119.950 0.382 0.000 2.484 166 F HA 0.132 4.654 4.527 -0.008 0.000 0.360 166 F C 2.231 178.247 175.800 0.361 0.000 1.101 166 F CA 0.960 59.154 58.000 0.325 0.000 1.251 166 F CB 0.832 40.014 39.000 0.304 0.000 1.132 166 F HN 0.780 nan 8.300 nan 0.000 0.570 167 T N -0.625 114.116 114.554 0.311 0.000 2.788 167 T HA -0.137 4.209 4.350 -0.007 0.000 0.268 167 T C 2.169 176.870 174.700 0.002 0.000 1.044 167 T CA 1.137 63.197 62.100 -0.066 0.000 1.139 167 T CB -0.881 67.500 68.868 -0.812 0.000 0.867 167 T HN 0.717 nan 8.240 nan 0.000 0.454 168 G N -0.950 107.950 108.800 0.166 0.000 2.509 168 G HA2 -0.063 3.893 3.960 -0.007 0.000 0.218 168 G HA3 -0.063 3.893 3.960 -0.007 0.000 0.218 168 G C 1.198 176.241 174.900 0.239 0.000 1.124 168 G CA 0.492 45.754 45.100 0.270 0.000 0.776 168 G HN 0.602 nan 8.290 nan 0.000 0.547 169 Y N -1.096 119.294 120.300 0.149 0.000 2.558 169 Y HA 0.391 4.937 4.550 -0.008 0.000 0.273 169 Y C 1.737 177.504 175.900 -0.222 0.000 1.100 169 Y CA 0.215 58.283 58.100 -0.053 0.000 1.276 169 Y CB 0.550 38.960 38.460 -0.082 0.000 1.196 169 Y HN 0.116 nan 8.280 nan 0.000 0.527 170 F N -1.831 118.370 119.950 0.419 0.000 2.592 170 F HA 0.149 4.670 4.527 -0.009 0.000 0.280 170 F C 1.881 177.773 175.800 0.154 0.000 1.083 170 F CA 0.312 58.515 58.000 0.339 0.000 1.365 170 F CB -0.221 39.053 39.000 0.456 0.000 1.100 170 F HN -0.126 nan 8.300 nan 0.000 0.633 171 L N 0.200 121.598 121.223 0.292 0.000 2.131 171 L HA -0.063 4.273 4.340 -0.007 0.000 0.206 171 L C 2.655 179.496 176.870 -0.048 0.000 1.087 171 L CA 0.928 55.766 54.840 -0.004 0.000 0.767 171 L CB -0.243 41.725 42.059 -0.152 0.000 0.917 171 L HN 0.093 nan 8.230 nan 0.000 0.441 172 R N 1.113 121.634 120.500 0.034 0.000 2.133 172 R HA -0.233 4.103 4.340 -0.007 0.000 0.247 172 R C 1.243 177.241 176.300 -0.503 0.000 1.151 172 R CA 2.252 58.207 56.100 -0.242 0.000 0.971 172 R CB -0.272 29.965 30.300 -0.104 0.000 0.866 172 R HN 0.676 nan 8.270 nan 0.000 0.447 173 N N -0.572 117.937 118.700 -0.318 0.000 2.282 173 N HA 0.050 4.786 4.740 -0.007 0.000 0.240 173 N C -0.498 174.837 175.510 -0.293 0.000 1.182 173 N CA -0.285 52.568 53.050 -0.329 0.000 0.874 173 N CB 0.630 38.973 38.487 -0.239 0.000 1.126 173 N HN -0.012 nan 8.380 nan 0.000 0.516 174 L N 0.405 121.455 121.223 -0.289 0.000 3.737 174 L HA -0.327 4.009 4.340 -0.007 0.000 0.418 174 L C 0.733 177.458 176.870 -0.242 0.000 1.216 174 L CA 0.748 55.439 54.840 -0.249 0.000 0.915 174 L CB -2.084 39.804 42.059 -0.285 0.000 1.834 174 L HN 0.557 nan 8.230 nan 0.000 0.943 175 A N -1.757 120.906 122.820 -0.262 0.000 2.745 175 A HA -0.241 4.075 4.320 -0.007 0.000 0.296 175 A C 0.791 178.062 177.584 -0.521 0.000 1.500 175 A CA 1.419 53.103 52.037 -0.589 0.000 0.766 175 A CB -1.075 17.449 19.000 -0.793 0.000 1.030 175 A HN 0.533 nan 8.150 nan 0.000 0.489 176 Q N -0.520 119.130 119.800 -0.248 0.000 2.256 176 Q HA 0.633 4.969 4.340 -0.007 0.000 0.257 176 Q C 0.369 176.338 176.000 -0.052 0.000 0.936 176 Q CA -0.493 55.224 55.803 -0.144 0.000 0.903 176 Q CB 1.248 29.904 28.738 -0.136 0.000 1.263 176 Q HN 0.651 nan 8.270 nan 0.000 0.440 177 L N 2.376 123.583 121.223 -0.027 0.000 2.461 177 L HA 0.002 4.338 4.340 -0.007 0.000 0.272 177 L C 0.301 177.147 176.870 -0.041 0.000 1.197 177 L CA 0.101 54.908 54.840 -0.056 0.000 0.836 177 L CB 0.240 42.143 42.059 -0.260 0.000 1.105 177 L HN 0.682 nan 8.230 nan 0.000 0.477 178 D N 1.030 121.432 120.400 0.003 0.000 2.689 178 D HA -0.160 4.476 4.640 -0.007 0.000 0.237 178 D C -0.280 176.011 176.300 -0.015 0.000 1.148 178 D CA 1.065 55.080 54.000 0.024 0.000 0.656 178 D CB -0.655 40.190 40.800 0.076 0.000 1.050 178 D HN 0.673 nan 8.370 nan 0.000 0.426 179 A N -1.081 121.711 122.820 -0.046 0.000 2.574 179 A HA 0.637 4.953 4.320 -0.007 0.000 0.297 179 A C 0.784 178.309 177.584 -0.098 0.000 1.062 179 A CA -0.347 51.649 52.037 -0.068 0.000 0.686 179 A CB 1.764 20.714 19.000 -0.084 0.000 1.285 179 A HN -0.056 nan 8.150 nan 0.000 0.403 180 T N 0.278 114.773 114.554 -0.097 0.000 3.042 180 T HA 0.170 4.516 4.350 -0.007 0.000 0.245 180 T C 0.208 174.797 174.700 -0.185 0.000 1.029 180 T CA 0.924 62.956 62.100 -0.113 0.000 1.120 180 T CB -0.046 68.788 68.868 -0.058 0.000 0.917 180 T HN 0.707 nan 8.240 nan 0.000 0.467 181 D N 0.896 121.179 120.400 -0.195 0.000 2.449 181 D HA 0.414 5.050 4.640 -0.007 0.000 0.250 181 D C -2.715 173.354 176.300 -0.385 0.000 1.050 181 D CA -1.988 51.806 54.000 -0.342 0.000 1.024 181 D CB 0.812 41.518 40.800 -0.157 0.000 1.218 181 D HN -0.067 nan 8.370 nan 0.000 0.566 182 P HA 0.163 nan 4.420 nan 0.000 0.269 182 P C -2.335 174.814 177.300 -0.252 0.000 1.209 182 P CA -0.714 61.988 63.100 -0.664 0.000 0.776 182 P CB -0.155 30.620 31.700 -1.541 0.000 0.876 183 P HA 0.244 nan 4.420 nan 0.000 0.277 183 P C -0.159 177.305 177.300 0.275 0.000 1.240 183 P CA -0.155 62.970 63.100 0.041 0.000 0.798 183 P CB 1.374 33.071 31.700 -0.006 0.000 0.979 184 R N 0.837 121.462 120.500 0.209 0.000 2.437 184 R HA 0.175 4.511 4.340 -0.007 0.000 0.257 184 R C 0.183 176.549 176.300 0.109 0.000 0.927 184 R CA 0.078 56.306 56.100 0.213 0.000 1.078 184 R CB 0.518 30.912 30.300 0.158 0.000 1.161 184 R HN 0.428 nan 8.270 nan 0.000 0.529 185 D N 0.337 120.787 120.400 0.084 0.000 2.871 185 D HA 0.140 4.776 4.640 -0.007 0.000 0.291 185 D C -0.012 176.311 176.300 0.038 0.000 1.150 185 D CA 0.670 54.699 54.000 0.048 0.000 0.999 185 D CB 0.886 41.706 40.800 0.033 0.000 1.452 185 D HN -0.056 nan 8.370 nan 0.000 0.465 186 K N 0.488 120.906 120.400 0.029 0.000 2.426 186 K HA 0.675 4.991 4.320 -0.007 0.000 0.251 186 K C -1.408 175.185 176.600 -0.011 0.000 0.941 186 K CA -0.764 55.528 56.287 0.007 0.000 0.808 186 K CB 3.741 36.240 32.500 -0.001 0.000 1.265 186 K HN -0.165 nan 8.250 nan 0.000 0.432 187 V N 1.788 121.678 119.914 -0.040 0.000 2.888 187 V HA 0.434 4.550 4.120 -0.007 0.000 0.309 187 V C -1.540 174.478 176.094 -0.128 0.000 1.114 187 V CA -0.796 61.457 62.300 -0.078 0.000 0.940 187 V CB 2.155 33.935 31.823 -0.072 0.000 1.021 187 V HN 0.556 nan 8.190 nan 0.000 0.426 188 V N 7.517 127.350 119.914 -0.134 0.000 2.472 188 V HA 0.660 4.775 4.120 -0.007 0.000 0.290 188 V C -0.877 175.100 176.094 -0.195 0.000 1.037 188 V CA -0.371 61.836 62.300 -0.154 0.000 0.908 188 V CB 1.536 33.303 31.823 -0.094 0.000 0.985 188 V HN 0.712 nan 8.190 nan 0.000 0.454 189 I N 7.089 127.494 120.570 -0.274 0.000 2.465 189 I HA 0.420 4.586 4.170 -0.007 0.000 0.291 189 I C -0.145 175.916 176.117 -0.095 0.000 1.014 189 I CA -0.665 60.485 61.300 -0.250 0.000 1.093 189 I CB 1.729 39.419 38.000 -0.517 0.000 1.267 189 I HN 0.528 nan 8.210 nan 0.000 0.431 190 L N 5.591 126.809 121.223 -0.008 0.000 2.290 190 L HA 0.598 4.934 4.340 -0.007 0.000 0.284 190 L C 1.162 178.095 176.870 0.105 0.000 1.078 190 L CA 0.083 54.962 54.840 0.066 0.000 0.815 190 L CB 0.585 42.701 42.059 0.095 0.000 1.162 190 L HN 0.935 nan 8.230 nan 0.000 0.435 191 G N 3.860 112.740 108.800 0.134 0.000 2.514 191 G HA2 -0.347 3.609 3.960 -0.007 0.000 0.265 191 G HA3 -0.347 3.609 3.960 -0.007 0.000 0.265 191 G C 0.208 175.225 174.900 0.195 0.000 1.150 191 G CA 0.440 45.618 45.100 0.129 0.000 0.959 191 G HN 0.884 nan 8.290 nan 0.000 0.556 192 D N 0.173 120.654 120.400 0.136 0.000 2.407 192 D HA 0.424 5.060 4.640 -0.007 0.000 0.208 192 D C 1.872 178.289 176.300 0.196 0.000 1.083 192 D CA 1.332 55.390 54.000 0.097 0.000 0.844 192 D CB -0.093 40.700 40.800 -0.012 0.000 0.967 192 D HN 2.186 nan 8.370 nan 0.000 0.506 193 G N 0.676 109.600 108.800 0.206 0.000 2.168 193 G HA2 -0.315 3.641 3.960 -0.007 0.000 0.263 193 G HA3 -0.315 3.641 3.960 -0.007 0.000 0.263 193 G C 0.455 175.406 174.900 0.085 0.000 0.977 193 G CA 0.285 45.492 45.100 0.178 0.000 0.659 193 G HN 0.378 nan 8.290 nan 0.000 0.533 194 N N -0.120 118.604 118.700 0.040 0.000 2.389 194 N HA 0.292 5.028 4.740 -0.007 0.000 0.260 194 N C -0.171 175.316 175.510 -0.039 0.000 1.191 194 N CA 0.177 53.225 53.050 -0.003 0.000 0.885 194 N CB 1.329 39.810 38.487 -0.010 0.000 1.162 194 N HN 0.244 nan 8.380 nan 0.000 0.512 195 V N 1.501 121.385 119.914 -0.050 0.000 2.384 195 V HA 0.210 4.326 4.120 -0.007 0.000 0.287 195 V C 0.418 176.415 176.094 -0.162 0.000 1.020 195 V CA -0.956 61.288 62.300 -0.093 0.000 0.850 195 V CB 1.868 33.647 31.823 -0.072 0.000 0.987 195 V HN -0.050 nan 8.190 nan 0.000 0.436 196 K N 3.218 123.453 120.400 -0.276 0.000 2.448 196 K HA 0.352 4.668 4.320 -0.007 0.000 0.278 196 K C 0.409 176.724 176.600 -0.475 0.000 1.009 196 K CA 0.219 56.193 56.287 -0.521 0.000 0.995 196 K CB 1.157 33.012 32.500 -1.075 0.000 0.917 196 K HN 0.905 nan 8.250 nan 0.000 0.481 197 G N -0.094 108.447 108.800 -0.432 0.000 2.498 197 G HA2 0.653 4.608 3.960 -0.007 0.000 0.312 197 G HA3 0.653 4.608 3.960 -0.007 0.000 0.312 197 G C -1.434 173.197 174.900 -0.449 0.000 1.230 197 G CA -0.675 44.166 45.100 -0.432 0.000 0.968 197 G HN 0.559 nan 8.290 nan 0.000 0.481 198 A N 0.503 122.996 122.820 -0.545 0.000 2.304 198 A HA 0.766 5.082 4.320 -0.007 0.000 0.314 198 A C -1.496 175.807 177.584 -0.467 0.000 1.187 198 A CA -0.559 51.291 52.037 -0.311 0.000 0.810 198 A CB 0.619 19.477 19.000 -0.236 0.000 1.183 198 A HN 0.582 nan 8.150 nan 0.000 0.487 199 Y N 0.808 121.092 120.300 -0.027 0.000 2.468 199 Y HA 0.680 5.226 4.550 -0.007 0.000 0.342 199 Y C 0.158 176.052 175.900 -0.010 0.000 1.021 199 Y CA -0.782 57.308 58.100 -0.016 0.000 1.079 199 Y CB 2.316 40.783 38.460 0.012 0.000 1.226 199 Y HN 0.587 nan 8.280 nan 0.000 0.460 200 V N 1.941 121.941 119.914 0.143 0.000 2.969 200 V HA 0.501 4.617 4.120 -0.007 0.000 0.304 200 V C -0.582 175.618 176.094 0.177 0.000 1.192 200 V CA -0.638 61.737 62.300 0.124 0.000 0.962 200 V CB 2.273 34.115 31.823 0.032 0.000 1.045 200 V HN 0.914 nan 8.190 nan 0.000 0.428 201 T N 1.919 116.587 114.554 0.190 0.000 2.868 201 T HA 0.360 4.705 4.350 -0.007 0.000 0.292 201 T C 0.814 175.659 174.700 0.243 0.000 1.028 201 T CA 0.224 62.430 62.100 0.177 0.000 1.059 201 T CB 1.213 70.175 68.868 0.157 0.000 0.991 201 T HN 0.765 nan 8.240 nan 0.000 0.531 202 E N 1.384 121.685 120.200 0.168 0.000 2.110 202 E HA -0.009 4.337 4.350 -0.007 0.000 0.193 202 E C 2.367 178.818 176.600 -0.248 0.000 0.988 202 E CA 1.552 57.966 56.400 0.023 0.000 0.804 202 E CB -0.833 28.718 29.700 -0.249 0.000 0.745 202 E HN 0.814 nan 8.360 nan 0.000 0.458 203 A N 1.171 123.757 122.820 -0.391 0.000 1.902 203 A HA -0.208 4.107 4.320 -0.007 0.000 0.217 203 A C 1.615 179.262 177.584 0.106 0.000 1.181 203 A CA 1.813 53.761 52.037 -0.150 0.000 0.623 203 A CB -0.436 18.577 19.000 0.022 0.000 0.818 203 A HN 0.095 nan 8.150 nan 0.000 0.443 204 D N -0.476 120.022 120.400 0.163 0.000 2.183 204 D HA -0.055 4.581 4.640 -0.007 0.000 0.203 204 D C 1.999 178.521 176.300 0.370 0.000 0.969 204 D CA 1.034 55.190 54.000 0.259 0.000 0.842 204 D CB -0.255 40.757 40.800 0.353 0.000 0.957 204 D HN 0.207 nan 8.370 nan 0.000 0.484 205 V N 0.828 120.950 119.914 0.347 0.000 2.407 205 V HA -0.148 3.968 4.120 -0.007 0.000 0.248 205 V C 2.504 178.806 176.094 0.346 0.000 1.055 205 V CA 1.957 64.494 62.300 0.394 0.000 1.049 205 V CB -0.882 31.231 31.823 0.484 0.000 0.662 205 V HN 0.237 nan 8.190 nan 0.000 0.455 206 G N -0.401 108.557 108.800 0.264 0.000 2.421 206 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.216 206 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.216 206 G C 1.698 176.685 174.900 0.145 0.000 1.171 206 G CA 1.553 46.773 45.100 0.199 0.000 0.775 206 G HN 0.464 nan 8.290 nan 0.000 0.543 207 T N 0.900 115.524 114.554 0.118 0.000 2.708 207 T HA -0.089 4.257 4.350 -0.007 0.000 0.266 207 T C 2.068 176.724 174.700 -0.073 0.000 1.037 207 T CA 1.131 63.219 62.100 -0.020 0.000 1.146 207 T CB -0.357 68.440 68.868 -0.118 0.000 0.865 207 T HN 0.257 nan 8.240 nan 0.000 0.435 208 F N 1.398 121.391 119.950 0.071 0.000 2.234 208 F HA -0.080 4.443 4.527 -0.007 0.000 0.299 208 F C 2.816 178.656 175.800 0.067 0.000 1.087 208 F CA 0.807 58.840 58.000 0.056 0.000 1.340 208 F CB -0.684 38.385 39.000 0.116 0.000 1.031 208 F HN 0.099 nan 8.300 nan 0.000 0.500 209 T N 0.557 115.277 114.554 0.278 0.000 2.708 209 T HA -0.146 4.200 4.350 -0.007 0.000 0.266 209 T C 2.025 176.735 174.700 0.016 0.000 1.037 209 T CA 1.112 63.324 62.100 0.186 0.000 1.146 209 T CB -0.168 68.815 68.868 0.192 0.000 0.865 209 T HN 0.026 nan 8.240 nan 0.000 0.435 210 I N 0.861 121.422 120.570 -0.015 0.000 2.353 210 I HA -0.004 4.162 4.170 -0.007 0.000 0.248 210 I C 2.571 178.657 176.117 -0.052 0.000 1.119 210 I CA 0.934 62.200 61.300 -0.056 0.000 1.417 210 I CB -0.970 37.002 38.000 -0.047 0.000 1.078 210 I HN 0.095 nan 8.210 nan 0.000 0.421 211 R N 1.217 121.654 120.500 -0.106 0.000 2.083 211 R HA -0.083 4.253 4.340 -0.007 0.000 0.237 211 R C 2.222 178.404 176.300 -0.196 0.000 1.137 211 R CA 1.677 57.620 56.100 -0.261 0.000 0.951 211 R CB -0.620 29.366 30.300 -0.522 0.000 0.851 211 R HN 0.363 nan 8.270 nan 0.000 0.434 212 A N 0.304 123.126 122.820 0.002 0.000 1.930 212 A HA -0.019 4.297 4.320 -0.007 0.000 0.217 212 A C 2.316 180.076 177.584 0.293 0.000 1.175 212 A CA 1.619 53.797 52.037 0.235 0.000 0.627 212 A CB -0.522 18.715 19.000 0.394 0.000 0.815 212 A HN 0.369 nan 8.150 nan 0.000 0.443 213 A N 0.306 123.300 122.820 0.289 0.000 1.933 213 A HA -0.171 4.145 4.320 -0.007 0.000 0.218 213 A C 1.762 179.443 177.584 0.161 0.000 1.175 213 A CA 1.648 53.861 52.037 0.292 0.000 0.628 213 A CB -0.484 18.541 19.000 0.041 0.000 0.814 213 A HN 0.537 nan 8.150 nan 0.000 0.444 214 N N 0.111 118.860 118.700 0.082 0.000 2.398 214 N HA -0.017 4.719 4.740 -0.007 0.000 0.188 214 N C -0.426 175.121 175.510 0.062 0.000 1.122 214 N CA 0.378 53.461 53.050 0.054 0.000 0.866 214 N CB 0.028 38.523 38.487 0.014 0.000 0.970 214 N HN 0.471 nan 8.380 nan 0.000 0.462 215 D N 0.951 121.406 120.400 0.092 0.000 2.347 215 D HA 0.201 4.837 4.640 -0.007 0.000 0.235 215 D C -1.762 174.594 176.300 0.092 0.000 1.149 215 D CA -2.234 51.839 54.000 0.120 0.000 0.850 215 D CB 1.619 42.559 40.800 0.233 0.000 1.061 215 D HN -0.075 nan 8.370 nan 0.000 0.487 216 P HA -0.100 nan 4.420 nan 0.000 0.221 216 P C 0.751 178.056 177.300 0.009 0.000 1.145 216 P CA 0.703 63.820 63.100 0.028 0.000 0.795 216 P CB 0.238 31.951 31.700 0.023 0.000 0.775 217 N N -1.309 117.409 118.700 0.031 0.000 2.550 217 N HA -0.053 4.683 4.740 -0.007 0.000 0.186 217 N C 1.265 176.762 175.510 -0.022 0.000 1.110 217 N CA 1.405 54.458 53.050 0.005 0.000 0.912 217 N CB -0.433 38.066 38.487 0.021 0.000 0.968 217 N HN 0.317 nan 8.380 nan 0.000 0.448 218 T N -1.820 112.727 114.554 -0.011 0.000 3.107 218 T HA 0.107 4.453 4.350 -0.007 0.000 0.249 218 T C 0.773 175.349 174.700 -0.206 0.000 1.096 218 T CA -0.412 61.645 62.100 -0.071 0.000 1.012 218 T CB -0.113 68.754 68.868 -0.002 0.000 0.977 218 T HN -0.088 nan 8.240 nan 0.000 0.527 219 L N 3.141 124.248 121.223 -0.193 0.000 2.584 219 L HA 0.185 4.520 4.340 -0.007 0.000 0.272 219 L C 0.408 177.004 176.870 -0.456 0.000 1.195 219 L CA 0.605 55.268 54.840 -0.295 0.000 0.920 219 L CB -1.167 40.778 42.059 -0.191 0.000 1.173 219 L HN 0.496 nan 8.230 nan 0.000 0.489 220 N N 2.617 120.804 118.700 -0.854 0.000 2.740 220 N HA -0.199 4.537 4.740 -0.007 0.000 0.248 220 N C -0.813 174.257 175.510 -0.734 0.000 1.062 220 N CA 0.420 52.635 53.050 -1.392 0.000 0.704 220 N CB -0.422 37.579 38.487 -0.811 0.000 0.968 220 N HN 0.503 nan 8.380 nan 0.000 0.547 221 K N 0.079 120.145 120.400 -0.556 0.000 2.482 221 K HA 0.689 5.004 4.320 -0.007 0.000 0.257 221 K C -0.652 175.822 176.600 -0.211 0.000 0.969 221 K CA -0.534 55.611 56.287 -0.237 0.000 0.842 221 K CB 2.013 34.416 32.500 -0.162 0.000 1.359 221 K HN 0.121 nan 8.250 nan 0.000 0.441 222 A N 1.476 124.260 122.820 -0.060 0.000 2.274 222 A HA 0.529 4.845 4.320 -0.007 0.000 0.309 222 A C -0.497 176.980 177.584 -0.177 0.000 1.226 222 A CA -0.596 51.388 52.037 -0.089 0.000 0.853 222 A CB 0.534 19.542 19.000 0.014 0.000 1.146 222 A HN 0.290 nan 8.150 nan 0.000 0.518 223 V N 5.094 124.870 119.914 -0.231 0.000 2.370 223 V HA 0.264 4.380 4.120 -0.007 0.000 0.279 223 V C -0.248 175.688 176.094 -0.262 0.000 1.029 223 V CA -0.458 61.768 62.300 -0.123 0.000 0.870 223 V CB 0.743 32.578 31.823 0.020 0.000 0.984 223 V HN 0.872 nan 8.190 nan 0.000 0.451 224 H N 5.535 124.591 119.070 -0.024 0.000 2.488 224 H HA 0.478 5.030 4.556 -0.007 0.000 0.322 224 H C -0.502 174.756 175.328 -0.117 0.000 1.078 224 H CA -0.415 55.619 56.048 -0.023 0.000 1.260 224 H CB 2.006 31.810 29.762 0.070 0.000 1.425 224 H HN 0.480 nan 8.280 nan 0.000 0.471 225 I N 4.099 124.633 120.570 -0.061 0.000 2.307 225 I HA 0.232 4.398 4.170 -0.007 0.000 0.287 225 I C 0.203 176.225 176.117 -0.159 0.000 1.054 225 I CA -0.166 60.982 61.300 -0.253 0.000 1.218 225 I CB 0.390 38.176 38.000 -0.355 0.000 1.398 225 I HN 0.305 nan 8.210 nan 0.000 0.475 226 R N 6.161 126.518 120.500 -0.238 0.000 2.547 226 R HA 0.458 4.794 4.340 -0.007 0.000 0.280 226 R C -1.066 175.044 176.300 -0.316 0.000 1.630 226 R CA -0.386 55.554 56.100 -0.267 0.000 1.470 226 R CB 0.908 30.964 30.300 -0.406 0.000 1.178 226 R HN 0.559 nan 8.270 nan 0.000 0.591 227 L N 3.944 124.977 121.223 -0.317 0.000 2.360 227 L HA 0.260 4.596 4.340 -0.007 0.000 0.276 227 L C -1.366 175.408 176.870 -0.161 0.000 1.121 227 L CA -1.792 52.789 54.840 -0.431 0.000 0.845 227 L CB 0.713 42.227 42.059 -0.909 0.000 1.143 227 L HN 0.227 nan 8.230 nan 0.000 0.452 228 P HA -0.250 nan 4.420 nan 0.000 0.216 228 P C 0.958 178.372 177.300 0.191 0.000 1.167 228 P CA 1.720 64.869 63.100 0.081 0.000 0.933 228 P CB 0.152 31.928 31.700 0.128 0.000 0.793 229 K N -1.791 118.796 120.400 0.311 0.000 2.439 229 K HA -0.006 4.310 4.320 -0.007 0.000 0.197 229 K C 0.703 177.468 176.600 0.276 0.000 1.041 229 K CA 0.731 57.190 56.287 0.286 0.000 0.970 229 K CB -0.369 32.309 32.500 0.297 0.000 0.773 229 K HN 0.143 nan 8.250 nan 0.000 0.479 230 N N -0.293 118.572 118.700 0.277 0.000 2.203 230 N HA -0.033 4.703 4.740 -0.007 0.000 0.207 230 N C -0.938 174.740 175.510 0.280 0.000 1.130 230 N CA -0.017 53.194 53.050 0.267 0.000 0.861 230 N CB 0.323 38.959 38.487 0.249 0.000 1.005 230 N HN 0.093 nan 8.380 nan 0.000 0.507 231 Y N 1.873 122.210 120.300 0.061 0.000 2.650 231 Y HA 0.449 4.995 4.550 -0.007 0.000 0.343 231 Y C -0.822 175.105 175.900 0.045 0.000 1.078 231 Y CA -0.688 57.409 58.100 -0.005 0.000 1.356 231 Y CB -0.252 38.167 38.460 -0.068 0.000 1.204 231 Y HN -0.127 nan 8.280 nan 0.000 0.508 232 L N 4.468 125.679 121.223 -0.021 0.000 2.401 232 L HA 0.513 4.849 4.340 -0.007 0.000 0.266 232 L C 0.271 177.115 176.870 -0.044 0.000 0.991 232 L CA -1.156 53.680 54.840 -0.007 0.000 0.818 232 L CB 2.417 44.535 42.059 0.098 0.000 1.321 232 L HN 0.460 nan 8.230 nan 0.000 0.413 233 T N -2.312 112.202 114.554 -0.066 0.000 2.788 233 T HA 0.102 4.448 4.350 -0.007 0.000 0.287 233 T C 0.669 175.380 174.700 0.017 0.000 1.007 233 T CA -0.307 61.762 62.100 -0.051 0.000 1.005 233 T CB 1.421 70.262 68.868 -0.044 0.000 1.012 233 T HN 0.594 nan 8.240 nan 0.000 0.530 234 Q N 0.618 120.432 119.800 0.025 0.000 2.124 234 Q HA -0.071 4.265 4.340 -0.007 0.000 0.202 234 Q C 2.087 178.104 176.000 0.029 0.000 0.977 234 Q CA 1.999 57.818 55.803 0.027 0.000 0.850 234 Q CB -0.769 27.975 28.738 0.010 0.000 0.901 234 Q HN 0.844 nan 8.270 nan 0.000 0.429 235 N N -0.528 118.205 118.700 0.055 0.000 2.166 235 N HA -0.164 4.572 4.740 -0.007 0.000 0.186 235 N C 1.470 177.013 175.510 0.056 0.000 1.019 235 N CA 1.166 54.262 53.050 0.076 0.000 0.856 235 N CB -0.026 38.520 38.487 0.099 0.000 0.993 235 N HN 0.350 nan 8.380 nan 0.000 0.426 236 E N 0.238 120.463 120.200 0.041 0.000 2.107 236 E HA -0.095 4.251 4.350 -0.007 0.000 0.191 236 E C 2.008 178.635 176.600 0.045 0.000 0.982 236 E CA 0.634 57.059 56.400 0.041 0.000 0.809 236 E CB 0.150 29.869 29.700 0.031 0.000 0.756 236 E HN 0.118 nan 8.360 nan 0.000 0.459 237 V N 1.448 121.378 119.914 0.026 0.000 2.343 237 V HA -0.259 3.857 4.120 -0.007 0.000 0.247 237 V C 2.198 178.323 176.094 0.052 0.000 1.051 237 V CA 1.517 63.817 62.300 -0.000 0.000 1.036 237 V CB -0.334 31.440 31.823 -0.083 0.000 0.654 237 V HN 0.278 nan 8.190 nan 0.000 0.451 238 I N 0.346 120.949 120.570 0.054 0.000 2.286 238 I HA -0.227 3.939 4.170 -0.007 0.000 0.248 238 I C 2.628 178.828 176.117 0.138 0.000 1.115 238 I CA 1.399 62.761 61.300 0.103 0.000 1.392 238 I CB -0.558 37.479 38.000 0.061 0.000 1.065 238 I HN 0.291 nan 8.210 nan 0.000 0.418 239 A N 0.555 123.431 122.820 0.094 0.000 1.933 239 A HA -0.192 4.124 4.320 -0.007 0.000 0.218 239 A C 2.201 179.837 177.584 0.087 0.000 1.175 239 A CA 1.377 53.461 52.037 0.077 0.000 0.628 239 A CB -0.662 18.373 19.000 0.059 0.000 0.814 239 A HN 0.306 nan 8.150 nan 0.000 0.444 240 L N -1.243 120.047 121.223 0.112 0.000 2.017 240 L HA -0.153 4.183 4.340 -0.007 0.000 0.208 240 L C 2.315 179.296 176.870 0.185 0.000 1.073 240 L CA 1.775 56.692 54.840 0.128 0.000 0.745 240 L CB -0.746 41.393 42.059 0.134 0.000 0.894 240 L HN 0.742 nan 8.230 nan 0.000 0.432 241 W N 0.448 121.752 121.300 0.007 0.000 2.381 241 W HA -0.195 4.462 4.660 -0.005 0.000 0.301 241 W C 2.127 178.650 176.519 0.007 0.000 1.205 241 W CA 1.426 58.776 57.345 0.008 0.000 1.285 241 W CB 0.087 29.543 29.460 -0.007 0.000 1.133 241 W HN 0.256 nan 8.180 nan 0.000 0.521 242 E N 0.375 120.573 120.200 -0.003 0.000 2.118 242 E HA -0.299 4.047 4.350 -0.007 0.000 0.195 242 E C 2.117 178.626 176.600 -0.153 0.000 0.992 242 E CA 1.553 57.880 56.400 -0.120 0.000 0.804 242 E CB -0.363 29.331 29.700 -0.009 0.000 0.741 242 E HN 0.232 nan 8.360 nan 0.000 0.458 243 K N 1.412 121.761 120.400 -0.084 0.000 2.097 243 K HA -0.179 4.137 4.320 -0.007 0.000 0.206 243 K C 1.789 178.310 176.600 -0.132 0.000 1.049 243 K CA 1.306 57.548 56.287 -0.075 0.000 0.933 243 K CB 0.122 32.609 32.500 -0.022 0.000 0.717 243 K HN -0.051 nan 8.250 nan 0.000 0.442 244 K N 0.614 120.897 120.400 -0.195 0.000 2.155 244 K HA -0.051 4.265 4.320 -0.007 0.000 0.203 244 K C 2.000 178.372 176.600 -0.379 0.000 1.052 244 K CA 1.461 57.595 56.287 -0.255 0.000 0.948 244 K CB -0.083 32.271 32.500 -0.242 0.000 0.728 244 K HN 0.394 nan 8.250 nan 0.000 0.448 245 I N -2.925 117.312 120.570 -0.555 0.000 3.793 245 I HA 0.262 4.428 4.170 -0.007 0.000 0.315 245 I C 0.789 176.749 176.117 -0.262 0.000 1.275 245 I CA 0.282 61.295 61.300 -0.479 0.000 1.214 245 I CB -0.085 37.522 38.000 -0.654 0.000 1.018 245 I HN 0.150 nan 8.210 nan 0.000 0.439 246 G N 2.735 111.410 108.800 -0.209 0.000 2.198 246 G HA2 -0.309 3.647 3.960 -0.007 0.000 0.260 246 G HA3 -0.309 3.647 3.960 -0.007 0.000 0.260 246 G C 0.022 174.861 174.900 -0.102 0.000 1.025 246 G CA 0.788 45.812 45.100 -0.127 0.000 0.769 246 G HN 0.837 nan 8.290 nan 0.000 0.507 247 K N -1.981 118.351 120.400 -0.114 0.000 2.575 247 K HA 0.689 5.005 4.320 -0.007 0.000 0.279 247 K C -0.752 175.812 176.600 -0.059 0.000 0.969 247 K CA -0.960 55.284 56.287 -0.072 0.000 0.868 247 K CB 0.830 33.292 32.500 -0.064 0.000 1.457 247 K HN 0.014 nan 8.250 nan 0.000 0.426 248 T N 1.964 116.502 114.554 -0.025 0.000 2.875 248 T HA 0.383 4.728 4.350 -0.007 0.000 0.284 248 T C 0.008 174.715 174.700 0.013 0.000 0.995 248 T CA -0.751 61.348 62.100 -0.002 0.000 1.060 248 T CB 0.488 69.361 68.868 0.009 0.000 0.967 248 T HN 0.325 nan 8.240 nan 0.000 0.476 249 L N 2.164 123.407 121.223 0.034 0.000 2.379 249 L HA 0.377 4.713 4.340 -0.007 0.000 0.269 249 L C 0.827 177.715 176.870 0.029 0.000 1.084 249 L CA -0.767 54.099 54.840 0.042 0.000 0.802 249 L CB 0.744 42.846 42.059 0.071 0.000 1.175 249 L HN 0.594 nan 8.230 nan 0.000 0.448 250 E N 2.378 122.590 120.200 0.021 0.000 2.290 250 E HA 0.134 4.480 4.350 -0.007 0.000 0.277 250 E C -0.909 175.689 176.600 -0.004 0.000 1.035 250 E CA -0.113 56.297 56.400 0.017 0.000 0.873 250 E CB 0.757 30.465 29.700 0.014 0.000 1.029 250 E HN 0.333 nan 8.360 nan 0.000 0.419 251 K N 2.360 122.760 120.400 0.001 0.000 2.265 251 K HA 0.300 4.616 4.320 -0.007 0.000 0.267 251 K C -0.709 175.838 176.600 -0.088 0.000 0.994 251 K CA -0.432 55.806 56.287 -0.082 0.000 0.860 251 K CB 1.727 34.197 32.500 -0.049 0.000 1.099 251 K HN 0.277 nan 8.250 nan 0.000 0.448 252 T N 2.861 117.303 114.554 -0.186 0.000 2.770 252 T HA 0.287 4.633 4.350 -0.007 0.000 0.283 252 T C -0.994 173.574 174.700 -0.219 0.000 0.988 252 T CA -0.515 61.527 62.100 -0.097 0.000 0.957 252 T CB 0.140 68.978 68.868 -0.051 0.000 0.930 252 T HN 0.264 nan 8.240 nan 0.000 0.443 253 Y N 2.185 122.492 120.300 0.011 0.000 2.353 253 Y HA 0.459 5.004 4.550 -0.007 0.000 0.340 253 Y C 0.239 176.149 175.900 0.017 0.000 0.972 253 Y CA -0.892 57.216 58.100 0.013 0.000 1.157 253 Y CB 0.839 39.306 38.460 0.011 0.000 1.157 253 Y HN 0.308 nan 8.280 nan 0.000 0.495 254 V N 3.795 123.777 119.914 0.114 0.000 2.439 254 V HA 0.281 4.396 4.120 -0.007 0.000 0.282 254 V C 0.131 176.288 176.094 0.105 0.000 1.039 254 V CA -1.060 61.293 62.300 0.088 0.000 0.913 254 V CB 1.267 33.122 31.823 0.053 0.000 0.983 254 V HN 0.882 nan 8.190 nan 0.000 0.460 255 S N 2.548 118.301 115.700 0.088 0.000 2.579 255 S HA 0.090 4.556 4.470 -0.007 0.000 0.275 255 S C 1.058 175.710 174.600 0.087 0.000 1.345 255 S CA 0.131 58.379 58.200 0.081 0.000 1.031 255 S CB 0.889 64.125 63.200 0.061 0.000 0.892 255 S HN 0.873 nan 8.310 nan 0.000 0.529 256 E N 1.141 121.399 120.200 0.096 0.000 2.110 256 E HA -0.228 4.118 4.350 -0.007 0.000 0.193 256 E C 1.494 178.146 176.600 0.085 0.000 0.988 256 E CA 1.594 58.071 56.400 0.128 0.000 0.804 256 E CB -0.199 29.589 29.700 0.147 0.000 0.745 256 E HN 0.846 nan 8.360 nan 0.000 0.458 257 E N 0.370 120.606 120.200 0.061 0.000 2.070 257 E HA -0.262 4.084 4.350 -0.007 0.000 0.197 257 E C 2.011 178.627 176.600 0.028 0.000 1.004 257 E CA 1.625 58.048 56.400 0.037 0.000 0.805 257 E CB -0.170 29.550 29.700 0.033 0.000 0.744 257 E HN 0.154 nan 8.360 nan 0.000 0.451 258 Q N 0.290 120.112 119.800 0.036 0.000 2.123 258 Q HA -0.070 4.266 4.340 -0.007 0.000 0.199 258 Q C 2.045 178.060 176.000 0.026 0.000 0.966 258 Q CA 1.033 56.854 55.803 0.030 0.000 0.845 258 Q CB -0.166 28.594 28.738 0.036 0.000 0.907 258 Q HN 0.192 nan 8.270 nan 0.000 0.439 259 V N 0.482 120.420 119.914 0.039 0.000 2.287 259 V HA -0.280 3.836 4.120 -0.007 0.000 0.248 259 V C 2.288 178.367 176.094 -0.025 0.000 1.053 259 V CA 1.831 64.152 62.300 0.035 0.000 1.027 259 V CB -0.627 31.254 31.823 0.096 0.000 0.646 259 V HN 0.385 nan 8.190 nan 0.000 0.447 260 L N -0.602 120.586 121.223 -0.059 0.000 2.079 260 L HA -0.222 4.113 4.340 -0.007 0.000 0.210 260 L C 2.574 179.411 176.870 -0.056 0.000 1.081 260 L CA 1.709 56.481 54.840 -0.113 0.000 0.752 260 L CB -0.618 41.377 42.059 -0.106 0.000 0.896 260 L HN 0.332 nan 8.230 nan 0.000 0.433 261 K N -0.295 120.092 120.400 -0.022 0.000 2.057 261 K HA -0.142 4.174 4.320 -0.007 0.000 0.206 261 K C 1.720 178.320 176.600 0.001 0.000 1.050 261 K CA 1.303 57.587 56.287 -0.006 0.000 0.935 261 K CB -0.153 32.350 32.500 0.005 0.000 0.715 261 K HN 0.200 nan 8.250 nan 0.000 0.439 262 D N 1.156 121.560 120.400 0.006 0.000 2.149 262 D HA -0.135 4.501 4.640 -0.007 0.000 0.198 262 D C 1.849 178.160 176.300 0.019 0.000 0.990 262 D CA 1.026 55.038 54.000 0.020 0.000 0.839 262 D CB -0.161 40.652 40.800 0.022 0.000 0.948 262 D HN 0.167 nan 8.370 nan 0.000 0.460 263 I N 0.640 121.205 120.570 -0.008 0.000 2.226 263 I HA -0.273 3.893 4.170 -0.007 0.000 0.245 263 I C 2.304 178.422 176.117 0.001 0.000 1.100 263 I CA 1.128 62.420 61.300 -0.014 0.000 1.374 263 I CB -0.201 37.760 38.000 -0.064 0.000 1.057 263 I HN -0.010 nan 8.210 nan 0.000 0.413 264 Q N 0.304 120.099 119.800 -0.007 0.000 2.230 264 Q HA -0.160 4.176 4.340 -0.007 0.000 0.202 264 Q C 1.306 177.315 176.000 0.015 0.000 0.963 264 Q CA 1.031 56.835 55.803 0.002 0.000 0.866 264 Q CB 0.053 28.787 28.738 -0.006 0.000 0.931 264 Q HN 0.538 nan 8.270 nan 0.000 0.452 265 E N -0.210 120.002 120.200 0.020 0.000 2.476 265 E HA 0.125 4.471 4.350 -0.007 0.000 0.196 265 E C -0.474 176.149 176.600 0.038 0.000 1.029 265 E CA -0.215 56.200 56.400 0.026 0.000 0.896 265 E CB 0.909 30.623 29.700 0.024 0.000 1.012 265 E HN -0.019 nan 8.360 nan 0.000 0.475 266 S N 0.054 115.784 115.700 0.050 0.000 2.532 266 S HA 0.428 4.894 4.470 -0.007 0.000 0.301 266 S C -0.096 174.541 174.600 0.062 0.000 1.083 266 S CA -0.815 57.424 58.200 0.066 0.000 1.025 266 S CB 1.987 65.260 63.200 0.123 0.000 1.056 266 S HN -0.038 nan 8.310 nan 0.000 0.494 267 S N 1.206 116.928 115.700 0.035 0.000 2.655 267 S HA 0.473 4.939 4.470 -0.007 0.000 0.265 267 S C -0.238 174.415 174.600 0.088 0.000 1.240 267 S CA -0.567 57.667 58.200 0.058 0.000 0.986 267 S CB 0.193 63.408 63.200 0.024 0.000 0.985 267 S HN 0.577 nan 8.310 nan 0.000 0.562 268 F N 3.558 123.504 119.950 -0.007 0.000 2.459 268 F HA 0.307 4.833 4.527 -0.001 0.000 0.346 268 F C -0.983 174.797 175.800 -0.033 0.000 1.128 268 F CA -1.625 56.380 58.000 0.009 0.000 1.268 268 F CB 0.624 39.619 39.000 -0.007 0.000 1.161 268 F HN 0.353 nan 8.300 nan 0.000 0.583 269 P HA -0.027 nan 4.420 nan 0.000 0.251 269 P C 0.934 177.986 177.300 -0.414 0.000 1.223 269 P CA 1.150 63.454 63.100 -1.327 0.000 0.796 269 P CB -0.200 30.848 31.700 -1.087 0.000 1.068 270 H N 1.633 120.546 119.070 -0.261 0.000 2.352 270 H HA -0.153 4.399 4.556 -0.008 0.000 0.299 270 H C 2.175 177.446 175.328 -0.095 0.000 1.097 270 H CA 1.703 57.671 56.048 -0.134 0.000 1.311 270 H CB -0.170 29.555 29.762 -0.061 0.000 1.377 270 H HN 0.424 nan 8.280 nan 0.000 0.504 271 N N -0.091 118.662 118.700 0.088 0.000 2.120 271 N HA -0.242 4.494 4.740 -0.007 0.000 0.188 271 N C 1.932 177.462 175.510 0.034 0.000 1.024 271 N CA 1.229 54.318 53.050 0.065 0.000 0.852 271 N CB -0.573 37.974 38.487 0.100 0.000 1.003 271 N HN 0.326 nan 8.380 nan 0.000 0.424 272 Y N 1.354 121.611 120.300 -0.070 0.000 2.163 272 Y HA -0.008 4.534 4.550 -0.013 0.000 0.288 272 Y C 2.221 178.023 175.900 -0.163 0.000 1.136 272 Y CA 1.236 59.294 58.100 -0.071 0.000 1.147 272 Y CB -0.170 38.290 38.460 -0.000 0.000 0.987 272 Y HN 0.007 nan 8.280 nan 0.000 0.509 273 L N -0.555 120.616 121.223 -0.086 0.000 2.017 273 L HA -0.272 4.064 4.340 -0.007 0.000 0.208 273 L C 2.396 178.875 176.870 -0.652 0.000 1.073 273 L CA 1.330 55.929 54.840 -0.401 0.000 0.745 273 L CB -0.713 41.122 42.059 -0.374 0.000 0.894 273 L HN 0.290 nan 8.230 nan 0.000 0.432 274 L N -0.517 120.527 121.223 -0.299 0.000 2.083 274 L HA -0.187 4.149 4.340 -0.007 0.000 0.209 274 L C 2.841 179.680 176.870 -0.051 0.000 1.083 274 L CA 1.021 55.796 54.840 -0.109 0.000 0.752 274 L CB -0.671 41.375 42.059 -0.021 0.000 0.899 274 L HN 0.258 nan 8.230 nan 0.000 0.433 275 A N -0.014 122.730 122.820 -0.126 0.000 1.930 275 A HA -0.142 4.174 4.320 -0.007 0.000 0.217 275 A C 2.250 179.808 177.584 -0.044 0.000 1.175 275 A CA 1.204 53.183 52.037 -0.096 0.000 0.627 275 A CB -0.534 18.340 19.000 -0.209 0.000 0.815 275 A HN 0.336 nan 8.150 nan 0.000 0.443 276 L N -1.802 119.323 121.223 -0.163 0.000 2.017 276 L HA -0.209 4.127 4.340 -0.007 0.000 0.208 276 L C 2.607 179.613 176.870 0.227 0.000 1.073 276 L CA 1.563 56.413 54.840 0.015 0.000 0.745 276 L CB -0.646 41.447 42.059 0.057 0.000 0.894 276 L HN 0.561 nan 8.230 nan 0.000 0.432 277 Y N -1.594 118.827 120.300 0.202 0.000 2.242 277 Y HA -0.316 4.232 4.550 -0.003 0.000 0.291 277 Y C 2.785 178.761 175.900 0.128 0.000 1.137 277 Y CA 0.923 59.128 58.100 0.175 0.000 1.181 277 Y CB -0.353 38.200 38.460 0.156 0.000 0.989 277 Y HN 0.289 nan 8.280 nan 0.000 0.527 278 H N -0.303 118.883 119.070 0.193 0.000 2.321 278 H HA -0.183 4.369 4.556 -0.006 0.000 0.300 278 H C 2.512 177.904 175.328 0.105 0.000 1.087 278 H CA 1.824 57.943 56.048 0.119 0.000 1.319 278 H CB -0.276 29.530 29.762 0.073 0.000 1.379 278 H HN 0.120 nan 8.280 nan 0.000 0.501 279 S N -0.714 115.051 115.700 0.108 0.000 2.382 279 S HA -0.199 4.267 4.470 -0.007 0.000 0.228 279 S C 1.989 176.593 174.600 0.005 0.000 1.027 279 S CA 1.683 59.921 58.200 0.064 0.000 0.991 279 S CB -0.144 63.197 63.200 0.235 0.000 0.823 279 S HN 0.682 nan 8.310 nan 0.000 0.469 280 Q N -0.073 119.746 119.800 0.032 0.000 2.008 280 Q HA -0.020 4.316 4.340 -0.007 0.000 0.196 280 Q C 2.449 178.413 176.000 -0.060 0.000 0.973 280 Q CA 1.347 57.126 55.803 -0.040 0.000 0.826 280 Q CB -0.220 28.478 28.738 -0.067 0.000 0.894 280 Q HN 0.579 nan 8.270 nan 0.000 0.439 281 Q N -0.208 119.585 119.800 -0.012 0.000 2.269 281 Q HA 0.063 4.399 4.340 -0.007 0.000 0.201 281 Q C 1.658 177.633 176.000 -0.042 0.000 0.946 281 Q CA 0.813 56.605 55.803 -0.019 0.000 0.877 281 Q CB 0.454 29.208 28.738 0.027 0.000 0.963 281 Q HN 0.352 nan 8.270 nan 0.000 0.472 282 I N -0.733 119.777 120.570 -0.100 0.000 3.194 282 I HA -0.046 4.120 4.170 -0.007 0.000 0.271 282 I C 1.583 177.598 176.117 -0.171 0.000 1.150 282 I CA 0.212 61.432 61.300 -0.134 0.000 1.440 282 I CB 0.281 38.179 38.000 -0.171 0.000 1.276 282 I HN -0.086 nan 8.210 nan 0.000 0.457 283 K N 1.211 121.459 120.400 -0.253 0.000 2.365 283 K HA 0.145 4.460 4.320 -0.007 0.000 0.197 283 K C 0.899 177.458 176.600 -0.069 0.000 1.042 283 K CA 0.783 56.979 56.287 -0.152 0.000 0.987 283 K CB -0.320 32.092 32.500 -0.147 0.000 0.779 283 K HN 0.386 nan 8.250 nan 0.000 0.484 284 G N 3.956 112.712 108.800 -0.073 0.000 2.351 284 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.297 284 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.297 284 G C 0.215 175.113 174.900 -0.004 0.000 1.054 284 G CA 0.577 45.644 45.100 -0.056 0.000 1.123 284 G HN 0.406 nan 8.290 nan 0.000 0.512 285 D N -0.823 119.581 120.400 0.006 0.000 2.350 285 D HA 0.211 4.847 4.640 -0.007 0.000 0.216 285 D C 1.992 178.397 176.300 0.175 0.000 0.968 285 D CA 1.388 55.435 54.000 0.079 0.000 0.894 285 D CB -0.228 40.608 40.800 0.061 0.000 0.909 285 D HN 0.936 nan 8.370 nan 0.000 0.520 286 A N 0.092 122.896 122.820 -0.027 0.000 2.308 286 A HA 0.338 4.653 4.320 -0.007 0.000 0.217 286 A C 0.522 178.000 177.584 -0.176 0.000 1.216 286 A CA -0.319 51.545 52.037 -0.288 0.000 0.864 286 A CB 0.289 18.918 19.000 -0.619 0.000 0.902 286 A HN 0.123 nan 8.150 nan 0.000 0.499 287 V N 1.675 121.600 119.914 0.018 0.000 2.333 287 V HA 0.558 4.674 4.120 -0.007 0.000 0.274 287 V C -0.625 175.538 176.094 0.115 0.000 1.028 287 V CA -0.312 61.984 62.300 -0.007 0.000 0.851 287 V CB -0.731 31.097 31.823 0.007 0.000 1.000 287 V HN 0.539 nan 8.190 nan 0.000 0.456 288 Y N 2.303 122.575 120.300 -0.047 0.000 2.717 288 Y HA 0.596 5.142 4.550 -0.006 0.000 0.345 288 Y C -1.002 174.830 175.900 -0.113 0.000 1.187 288 Y CA -1.354 56.702 58.100 -0.074 0.000 1.128 288 Y CB 0.935 39.348 38.460 -0.078 0.000 1.360 288 Y HN 0.368 nan 8.280 nan 0.000 0.467 289 E N 3.735 123.978 120.200 0.071 0.000 2.216 289 E HA 0.339 4.685 4.350 -0.007 0.000 0.279 289 E C 0.235 176.863 176.600 0.047 0.000 0.997 289 E CA -0.730 55.659 56.400 -0.019 0.000 0.817 289 E CB 2.006 31.693 29.700 -0.022 0.000 1.096 289 E HN 0.716 nan 8.360 nan 0.000 0.393 290 I N -0.630 119.919 120.570 -0.035 0.000 2.945 290 I HA 0.315 4.481 4.170 -0.007 0.000 0.292 290 I C 0.172 176.273 176.117 -0.026 0.000 1.093 290 I CA -0.355 60.918 61.300 -0.045 0.000 1.336 290 I CB 0.534 38.458 38.000 -0.127 0.000 1.435 290 I HN 0.229 nan 8.210 nan 0.000 0.593 291 D N 4.534 124.927 120.400 -0.012 0.000 2.427 291 D HA 0.421 5.057 4.640 -0.007 0.000 0.226 291 D C -2.018 174.282 176.300 0.001 0.000 1.076 291 D CA -2.448 51.550 54.000 -0.003 0.000 0.849 291 D CB 1.645 42.448 40.800 0.006 0.000 1.052 291 D HN 0.219 nan 8.370 nan 0.000 0.515 292 P HA -0.184 nan 4.420 nan 0.000 0.217 292 P C 0.923 178.218 177.300 -0.009 0.000 1.148 292 P CA 1.467 64.559 63.100 -0.014 0.000 0.834 292 P CB 0.274 31.961 31.700 -0.021 0.000 0.783 293 A N -1.005 121.812 122.820 -0.004 0.000 2.066 293 A HA -0.123 4.193 4.320 -0.007 0.000 0.218 293 A C 1.820 179.407 177.584 0.004 0.000 1.157 293 A CA 1.512 53.548 52.037 -0.003 0.000 0.670 293 A CB -0.506 18.495 19.000 0.001 0.000 0.804 293 A HN 0.225 nan 8.150 nan 0.000 0.453 294 K N -1.098 119.316 120.400 0.023 0.000 2.529 294 K HA 0.164 4.480 4.320 -0.007 0.000 0.215 294 K C -0.971 175.673 176.600 0.073 0.000 1.286 294 K CA -0.092 56.223 56.287 0.047 0.000 0.997 294 K CB 0.851 33.399 32.500 0.080 0.000 1.063 294 K HN 0.273 nan 8.250 nan 0.000 0.590 295 D N 0.681 121.130 120.400 0.081 0.000 2.350 295 D HA 0.456 5.092 4.640 -0.007 0.000 0.238 295 D C -0.603 175.752 176.300 0.092 0.000 0.989 295 D CA -0.392 53.703 54.000 0.159 0.000 0.921 295 D CB 2.378 43.282 40.800 0.174 0.000 1.297 295 D HN -0.088 nan 8.370 nan 0.000 0.490 296 I N 0.837 121.497 120.570 0.150 0.000 2.534 296 I HA 0.088 4.254 4.170 -0.007 0.000 0.288 296 I C -0.552 175.604 176.117 0.064 0.000 1.077 296 I CA -0.794 60.528 61.300 0.036 0.000 1.051 296 I CB 2.467 40.450 38.000 -0.027 0.000 1.234 296 I HN 0.120 nan 8.210 nan 0.000 0.425 297 E N 4.439 124.616 120.200 -0.039 0.000 2.105 297 E HA 0.414 4.760 4.350 -0.007 0.000 0.285 297 E C 0.740 177.258 176.600 -0.135 0.000 1.055 297 E CA -0.023 56.332 56.400 -0.074 0.000 0.843 297 E CB 1.539 31.162 29.700 -0.128 0.000 1.067 297 E HN 0.665 nan 8.360 nan 0.000 0.398 298 A N 3.469 126.218 122.820 -0.118 0.000 1.917 298 A HA -0.259 4.057 4.320 -0.007 0.000 0.219 298 A C 2.073 179.623 177.584 -0.057 0.000 1.182 298 A CA 2.248 54.221 52.037 -0.107 0.000 0.633 298 A CB -0.901 17.992 19.000 -0.177 0.000 0.819 298 A HN 0.710 nan 8.150 nan 0.000 0.448 299 S N -0.675 114.961 115.700 -0.108 0.000 2.419 299 S HA -0.139 4.327 4.470 -0.007 0.000 0.233 299 S C 1.563 176.155 174.600 -0.014 0.000 1.016 299 S CA 1.349 59.532 58.200 -0.029 0.000 0.974 299 S CB -0.238 62.900 63.200 -0.103 0.000 0.786 299 S HN 0.582 nan 8.310 nan 0.000 0.492 300 E N 1.654 121.802 120.200 -0.086 0.000 2.086 300 E HA 0.220 4.566 4.350 -0.007 0.000 0.190 300 E C 2.374 178.902 176.600 -0.119 0.000 0.975 300 E CA 1.064 57.412 56.400 -0.087 0.000 0.813 300 E CB -0.575 29.061 29.700 -0.106 0.000 0.768 300 E HN 0.643 nan 8.360 nan 0.000 0.457 301 A N 0.367 123.028 122.820 -0.266 0.000 1.970 301 A HA -0.075 4.241 4.320 -0.007 0.000 0.216 301 A C 0.399 177.781 177.584 -0.336 0.000 1.170 301 A CA 0.746 52.518 52.037 -0.441 0.000 0.645 301 A CB -0.188 18.302 19.000 -0.850 0.000 0.816 301 A HN 0.143 nan 8.150 nan 0.000 0.447 302 Y N -0.469 119.908 120.300 0.129 0.000 2.553 302 Y HA 0.304 4.850 4.550 -0.007 0.000 0.369 302 Y C -1.914 174.085 175.900 0.166 0.000 0.964 302 Y CA -3.126 55.068 58.100 0.156 0.000 1.156 302 Y CB 0.211 38.814 38.460 0.238 0.000 1.218 302 Y HN 0.228 nan 8.280 nan 0.000 0.630 303 P HA -0.136 nan 4.420 nan 0.000 0.230 303 P C 0.676 178.081 177.300 0.175 0.000 1.158 303 P CA 1.338 64.547 63.100 0.181 0.000 0.769 303 P CB 0.433 32.201 31.700 0.112 0.000 0.807 304 D N 0.019 120.519 120.400 0.167 0.000 2.234 304 D HA -0.046 4.590 4.640 -0.007 0.000 0.205 304 D C 0.624 176.979 176.300 0.091 0.000 0.962 304 D CA 0.310 54.376 54.000 0.110 0.000 0.855 304 D CB -0.669 40.183 40.800 0.087 0.000 0.951 304 D HN 0.017 nan 8.370 nan 0.000 0.500 305 V N 2.861 122.843 119.914 0.113 0.000 2.421 305 V HA 0.085 4.201 4.120 -0.007 0.000 0.271 305 V C 0.967 177.149 176.094 0.147 0.000 1.031 305 V CA -0.082 62.221 62.300 0.005 0.000 1.032 305 V CB 0.325 31.979 31.823 -0.282 0.000 1.009 305 V HN 0.302 nan 8.190 nan 0.000 0.477 306 T N 3.664 118.268 114.554 0.083 0.000 2.904 306 T HA 0.613 4.959 4.350 -0.007 0.000 0.290 306 T C -0.617 174.205 174.700 0.203 0.000 1.018 306 T CA -0.416 61.748 62.100 0.107 0.000 1.075 306 T CB 0.992 69.869 68.868 0.016 0.000 0.986 306 T HN 0.682 nan 8.240 nan 0.000 0.523 307 Y N -1.644 118.731 120.300 0.125 0.000 2.588 307 Y HA 0.668 5.214 4.550 -0.006 0.000 0.343 307 Y C -0.422 175.565 175.900 0.145 0.000 1.065 307 Y CA -1.444 56.756 58.100 0.168 0.000 1.038 307 Y CB 0.536 39.166 38.460 0.284 0.000 1.297 307 Y HN 0.608 nan 8.280 nan 0.000 0.467 308 T N 2.747 117.473 114.554 0.287 0.000 2.814 308 T HA 0.324 4.670 4.350 -0.007 0.000 0.297 308 T C 0.261 175.137 174.700 0.295 0.000 0.956 308 T CA -0.127 62.098 62.100 0.208 0.000 1.123 308 T CB 0.160 69.166 68.868 0.231 0.000 0.902 308 T HN 0.846 nan 8.240 nan 0.000 0.528 309 T N 0.616 115.280 114.554 0.183 0.000 2.882 309 T HA 0.495 4.841 4.350 -0.007 0.000 0.287 309 T C 1.708 176.561 174.700 0.254 0.000 1.014 309 T CA -0.494 61.750 62.100 0.239 0.000 1.049 309 T CB 0.987 69.935 68.868 0.133 0.000 1.001 309 T HN 0.501 nan 8.240 nan 0.000 0.525 310 A N 0.788 123.750 122.820 0.237 0.000 1.933 310 A HA -0.057 4.259 4.320 -0.007 0.000 0.218 310 A C 2.012 179.732 177.584 0.227 0.000 1.175 310 A CA 1.891 54.048 52.037 0.201 0.000 0.628 310 A CB -1.191 17.859 19.000 0.082 0.000 0.814 310 A HN 0.996 nan 8.150 nan 0.000 0.444 311 D N -0.503 120.006 120.400 0.180 0.000 2.117 311 D HA -0.203 4.433 4.640 -0.007 0.000 0.197 311 D C 1.974 178.373 176.300 0.165 0.000 0.987 311 D CA 1.632 55.728 54.000 0.160 0.000 0.829 311 D CB -0.162 40.709 40.800 0.117 0.000 0.961 311 D HN 0.657 nan 8.370 nan 0.000 0.460 312 E N -1.463 118.831 120.200 0.158 0.000 2.072 312 E HA -0.243 4.103 4.350 -0.007 0.000 0.191 312 E C 2.077 178.771 176.600 0.157 0.000 0.985 312 E CA 0.633 57.111 56.400 0.130 0.000 0.801 312 E CB -0.418 29.348 29.700 0.110 0.000 0.750 312 E HN 0.441 nan 8.360 nan 0.000 0.452 313 Y N 1.361 121.734 120.300 0.121 0.000 2.151 313 Y HA -0.220 4.326 4.550 -0.007 0.000 0.284 313 Y C 1.873 177.891 175.900 0.197 0.000 1.166 313 Y CA 1.849 60.037 58.100 0.146 0.000 1.163 313 Y CB -0.219 38.347 38.460 0.176 0.000 0.974 313 Y HN 0.067 nan 8.280 nan 0.000 0.511 314 L N 0.306 121.643 121.223 0.190 0.000 2.362 314 L HA -0.199 4.137 4.340 -0.007 0.000 0.219 314 L C 1.944 178.977 176.870 0.272 0.000 1.134 314 L CA 0.677 55.679 54.840 0.269 0.000 0.807 314 L CB -0.585 41.708 42.059 0.391 0.000 0.927 314 L HN 0.278 nan 8.230 nan 0.000 0.447 315 N N 0.754 119.521 118.700 0.112 0.000 2.205 315 N HA -0.231 4.505 4.740 -0.007 0.000 0.186 315 N C 1.834 177.321 175.510 -0.039 0.000 1.015 315 N CA 1.387 54.476 53.050 0.064 0.000 0.862 315 N CB -0.204 38.294 38.487 0.019 0.000 0.986 315 N HN 0.608 nan 8.380 nan 0.000 0.429 316 Q N -0.667 118.977 119.800 -0.261 0.000 2.364 316 Q HA -0.056 4.280 4.340 -0.007 0.000 0.207 316 Q C 0.790 176.487 176.000 -0.505 0.000 0.970 316 Q CA 1.075 56.600 55.803 -0.462 0.000 0.888 316 Q CB -0.370 27.925 28.738 -0.738 0.000 0.951 316 Q HN 0.363 nan 8.270 nan 0.000 0.469 317 F N 0.462 120.429 119.950 0.028 0.000 2.749 317 F HA 0.213 4.736 4.527 -0.006 0.000 0.300 317 F C 0.931 176.904 175.800 0.287 0.000 1.103 317 F CA -0.680 57.383 58.000 0.105 0.000 1.342 317 F CB 0.480 39.475 39.000 -0.008 0.000 1.098 317 F HN -0.166 nan 8.300 nan 0.000 0.586 318 V N 0.000 120.138 119.914 0.373 0.000 2.409 318 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 318 V CA 0.000 62.416 62.300 0.193 0.000 1.235 318 V CB 0.000 31.838 31.823 0.026 0.000 1.184 318 V HN 0.000 nan 8.190 nan 0.000 0.556