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 2fec_1_B DATA FIRST_RESID 18 DATA SEQUENCE RRQLIRQLLE RDKTPLAILF MAAVVGTLVG LAAVAFDKGV AWLQNQRMGA DATA SEQUENCE LVHTADNYPL LLTVAFLCSA VLAMFGYFLV RKYAPEAGGS GIPEIEGALE DATA SEQUENCE DQRPVRWWRV LPVKFFGGLG TLGGGMVLGR EGPTVQIGGN IGRMVLDIFR DATA SEQUENCE LKGDEARHTL LATGAAAGLA AAFNAPLAGI LFIIEQMRPQ FRYTLISIKA DATA SEQUENCE VFIGVIMSTI MYRIFNHEVA LIDVGKLSDA PLNTLWLYLI LGIIFGIFGP DATA SEQUENCE IFNKWVLGMQ DLLHRVHGGN ITKWVLMGGA IGGLCGLLGF VAPATSGGGF DATA SEQUENCE NLIPIATAGN FSMGMLVFIF VARVITTLLC FSSGAPGGIF APMLALGTVL DATA SEQUENCE GTAFGMVAVE LFPQYHLEAG TFAIAGMGAL LAASIRAPLT GIILVLEMTD DATA SEQUENCE NYQLILPMII TGLGATLLAQ FTGGKPLYSA ILARTLAKQE A 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.295 176.300 -0.008 0.000 0.893 18 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 18 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 19 R N 1.637 122.133 120.500 -0.006 0.000 2.189 19 R HA 0.039 4.378 4.340 -0.002 0.000 0.223 19 R C 2.039 178.335 176.300 -0.006 0.000 1.092 19 R CA 2.048 58.145 56.100 -0.006 0.000 0.989 19 R CB -0.134 30.164 30.300 -0.004 0.000 0.876 19 R HN 0.409 nan 8.270 nan 0.000 0.457 20 Q N -0.183 119.613 119.800 -0.007 0.000 2.083 20 Q HA -0.149 4.189 4.340 -0.002 0.000 0.198 20 Q C 1.773 177.766 176.000 -0.012 0.000 0.969 20 Q CA 1.432 57.230 55.803 -0.008 0.000 0.838 20 Q CB -0.135 28.598 28.738 -0.009 0.000 0.900 20 Q HN 0.377 nan 8.270 nan 0.000 0.436 21 L N 1.038 122.251 121.223 -0.016 0.000 2.046 21 L HA -0.163 4.175 4.340 -0.002 0.000 0.208 21 L C 2.268 179.128 176.870 -0.016 0.000 1.077 21 L CA 1.438 56.266 54.840 -0.020 0.000 0.747 21 L CB -0.362 41.684 42.059 -0.022 0.000 0.896 21 L HN 0.272 nan 8.230 nan 0.000 0.432 22 I N -1.204 119.359 120.570 -0.012 0.000 2.286 22 I HA -0.281 3.887 4.170 -0.002 0.000 0.248 22 I C 2.552 178.664 176.117 -0.009 0.000 1.115 22 I CA 1.052 62.346 61.300 -0.010 0.000 1.392 22 I CB -0.332 37.663 38.000 -0.008 0.000 1.065 22 I HN 0.207 nan 8.210 nan 0.000 0.418 23 R N 0.985 121.481 120.500 -0.008 0.000 2.115 23 R HA -0.095 4.243 4.340 -0.002 0.000 0.226 23 R C 2.121 178.418 176.300 -0.006 0.000 1.100 23 R CA 1.421 57.518 56.100 -0.005 0.000 0.980 23 R CB -0.257 30.041 30.300 -0.003 0.000 0.875 23 R HN 0.402 nan 8.270 nan 0.000 0.445 24 Q N -0.344 119.450 119.800 -0.010 0.000 2.049 24 Q HA -0.046 4.293 4.340 -0.002 0.000 0.198 24 Q C 2.071 178.063 176.000 -0.013 0.000 0.971 24 Q CA 1.580 57.375 55.803 -0.013 0.000 0.833 24 Q CB -0.072 28.652 28.738 -0.024 0.000 0.896 24 Q HN 0.308 nan 8.270 nan 0.000 0.434 25 L N 0.420 121.634 121.223 -0.015 0.000 2.046 25 L HA -0.200 4.138 4.340 -0.002 0.000 0.208 25 L C 2.186 179.050 176.870 -0.010 0.000 1.077 25 L CA 0.963 55.794 54.840 -0.015 0.000 0.747 25 L CB -0.366 41.684 42.059 -0.016 0.000 0.896 25 L HN 0.232 nan 8.230 nan 0.000 0.432 26 L N -0.859 120.359 121.223 -0.008 0.000 2.376 26 L HA -0.082 4.256 4.340 -0.002 0.000 0.219 26 L C 1.566 178.434 176.870 -0.004 0.000 1.133 26 L CA 0.601 55.437 54.840 -0.006 0.000 0.816 26 L CB -0.180 41.875 42.059 -0.006 0.000 0.933 26 L HN 0.217 nan 8.230 nan 0.000 0.449 27 E N 0.159 120.357 120.200 -0.003 0.000 2.585 27 E HA 0.140 4.488 4.350 -0.002 0.000 0.206 27 E C 0.011 176.614 176.600 0.005 0.000 1.007 27 E CA -0.096 56.305 56.400 0.002 0.000 1.028 27 E CB 0.460 30.162 29.700 0.004 0.000 1.087 27 E HN 0.268 nan 8.360 nan 0.000 0.455 28 R N 1.361 121.862 120.500 0.001 0.000 2.459 28 R HA 0.052 4.391 4.340 -0.002 0.000 0.281 28 R C -0.229 176.074 176.300 0.004 0.000 1.050 28 R CA -0.026 56.077 56.100 0.005 0.000 1.055 28 R CB 0.448 30.746 30.300 -0.003 0.000 1.045 28 R HN -0.142 nan 8.270 nan 0.000 0.495 29 D N 1.951 122.358 120.400 0.011 0.000 2.699 29 D HA -0.144 4.495 4.640 -0.002 0.000 0.239 29 D C -1.103 175.197 176.300 0.000 0.000 1.136 29 D CA 1.047 55.049 54.000 0.003 0.000 0.668 29 D CB -0.338 40.453 40.800 -0.015 0.000 1.060 29 D HN 0.502 nan 8.370 nan 0.000 0.429 30 K N 0.942 121.348 120.400 0.010 0.000 2.655 30 K HA 0.186 4.505 4.320 -0.002 0.000 0.213 30 K C -0.403 176.205 176.600 0.014 0.000 1.126 30 K CA -0.362 55.930 56.287 0.009 0.000 1.076 30 K CB 0.528 33.034 32.500 0.009 0.000 1.644 30 K HN 0.090 nan 8.250 nan 0.000 0.523 31 T N 3.222 117.783 114.554 0.012 0.000 2.799 31 T HA 0.146 4.495 4.350 -0.002 0.000 0.296 31 T C -2.289 172.419 174.700 0.013 0.000 0.947 31 T CA -1.143 60.965 62.100 0.015 0.000 1.141 31 T CB 0.531 69.407 68.868 0.014 0.000 0.891 31 T HN 0.145 nan 8.240 nan 0.000 0.533 32 P HA 0.097 nan 4.420 nan 0.000 0.264 32 P C 1.058 178.369 177.300 0.018 0.000 1.193 32 P CA -0.335 62.773 63.100 0.013 0.000 0.763 32 P CB 0.488 32.194 31.700 0.010 0.000 0.810 33 L N 3.606 124.841 121.223 0.020 0.000 2.137 33 L HA -0.304 4.035 4.340 -0.002 0.000 0.213 33 L C 2.028 178.930 176.870 0.054 0.000 1.085 33 L CA 2.154 57.018 54.840 0.040 0.000 0.760 33 L CB -0.566 41.516 42.059 0.039 0.000 0.893 33 L HN 0.455 nan 8.230 nan 0.000 0.434 34 A N 0.078 122.907 122.820 0.016 0.000 1.902 34 A HA -0.211 4.108 4.320 -0.002 0.000 0.217 34 A C 2.125 179.718 177.584 0.015 0.000 1.181 34 A CA 2.049 54.080 52.037 -0.011 0.000 0.623 34 A CB -0.797 18.181 19.000 -0.037 0.000 0.818 34 A HN 0.553 nan 8.150 nan 0.000 0.443 35 I N -0.457 120.125 120.570 0.019 0.000 2.179 35 I HA -0.252 3.917 4.170 -0.002 0.000 0.242 35 I C 2.355 178.493 176.117 0.035 0.000 1.088 35 I CA 1.136 62.448 61.300 0.019 0.000 1.357 35 I CB -0.497 37.513 38.000 0.017 0.000 1.051 35 I HN 0.270 nan 8.210 nan 0.000 0.409 36 L N -0.158 121.094 121.223 0.048 0.000 2.046 36 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 36 L C 2.616 179.517 176.870 0.052 0.000 1.077 36 L CA 1.499 56.365 54.840 0.042 0.000 0.747 36 L CB -0.630 41.451 42.059 0.036 0.000 0.896 36 L HN 0.171 nan 8.230 nan 0.000 0.432 37 F N -0.105 119.807 119.950 -0.063 0.000 2.134 37 F HA -0.267 4.259 4.527 -0.002 0.000 0.299 37 F C 2.534 178.262 175.800 -0.120 0.000 1.097 37 F CA 1.328 59.278 58.000 -0.084 0.000 1.264 37 F CB 0.088 39.029 39.000 -0.097 0.000 1.001 37 F HN -0.009 nan 8.300 nan 0.000 0.479 38 M N -0.024 119.670 119.600 0.158 0.000 2.254 38 M HA -0.038 4.441 4.480 -0.002 0.000 0.265 38 M C 2.538 178.822 176.300 -0.027 0.000 1.066 38 M CA 1.309 56.616 55.300 0.012 0.000 1.123 38 M CB -1.824 30.735 32.600 -0.069 0.000 1.388 38 M HN 0.281 nan 8.290 nan 0.000 0.425 39 A N 0.520 123.332 122.820 -0.014 0.000 1.908 39 A HA -0.074 4.244 4.320 -0.002 0.000 0.218 39 A C 2.438 179.994 177.584 -0.047 0.000 1.181 39 A CA 2.266 54.291 52.037 -0.020 0.000 0.627 39 A CB -0.914 18.087 19.000 0.001 0.000 0.818 39 A HN 0.468 nan 8.150 nan 0.000 0.445 40 A N -0.954 121.815 122.820 -0.086 0.000 1.902 40 A HA -0.014 4.304 4.320 -0.002 0.000 0.217 40 A C 2.326 179.832 177.584 -0.129 0.000 1.181 40 A CA 1.785 53.742 52.037 -0.134 0.000 0.623 40 A CB -0.994 17.857 19.000 -0.247 0.000 0.818 40 A HN 0.807 nan 8.150 nan 0.000 0.443 41 V N -0.422 119.416 119.914 -0.127 0.000 2.667 41 V HA -0.132 3.987 4.120 -0.002 0.000 0.252 41 V C 2.360 178.421 176.094 -0.055 0.000 1.065 41 V CA 1.869 64.119 62.300 -0.083 0.000 1.083 41 V CB -0.241 31.554 31.823 -0.047 0.000 0.692 41 V HN 0.318 nan 8.190 nan 0.000 0.468 42 V N 0.980 120.861 119.914 -0.055 0.000 2.220 42 V HA -0.178 3.941 4.120 -0.002 0.000 0.246 42 V C 2.743 178.809 176.094 -0.047 0.000 1.049 42 V CA 2.400 64.671 62.300 -0.049 0.000 1.003 42 V CB -1.596 30.201 31.823 -0.043 0.000 0.634 42 V HN 0.605 nan 8.190 nan 0.000 0.444 43 G N -0.328 108.445 108.800 -0.045 0.000 2.491 43 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.218 43 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.218 43 G C 1.673 176.550 174.900 -0.038 0.000 1.180 43 G CA 1.780 46.855 45.100 -0.042 0.000 0.774 43 G HN 0.492 nan 8.290 nan 0.000 0.562 44 T N 1.379 115.909 114.554 -0.040 0.000 2.699 44 T HA -0.126 4.222 4.350 -0.002 0.000 0.268 44 T C 2.405 177.088 174.700 -0.027 0.000 1.036 44 T CA 1.299 63.381 62.100 -0.030 0.000 1.147 44 T CB -0.238 68.608 68.868 -0.036 0.000 0.862 44 T HN 0.173 nan 8.240 nan 0.000 0.446 45 L N 0.432 121.636 121.223 -0.031 0.000 2.005 45 L HA -0.071 4.268 4.340 -0.002 0.000 0.207 45 L C 2.763 179.613 176.870 -0.033 0.000 1.072 45 L CA 0.887 55.709 54.840 -0.030 0.000 0.744 45 L CB -0.766 41.272 42.059 -0.034 0.000 0.895 45 L HN 0.107 nan 8.230 nan 0.000 0.433 46 V N 0.367 120.256 119.914 -0.040 0.000 2.250 46 V HA -0.312 3.807 4.120 -0.002 0.000 0.250 46 V C 2.604 178.671 176.094 -0.045 0.000 1.060 46 V CA 2.197 64.469 62.300 -0.047 0.000 1.030 46 V CB -1.622 30.165 31.823 -0.059 0.000 0.643 46 V HN 0.617 nan 8.190 nan 0.000 0.445 47 G N -0.402 108.375 108.800 -0.039 0.000 2.514 47 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.217 47 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.217 47 G C 1.620 176.492 174.900 -0.047 0.000 1.198 47 G CA 1.309 46.394 45.100 -0.025 0.000 0.780 47 G HN 0.445 nan 8.290 nan 0.000 0.565 48 L N 0.760 121.941 121.223 -0.070 0.000 2.021 48 L HA -0.204 4.134 4.340 -0.002 0.000 0.215 48 L C 3.444 180.260 176.870 -0.090 0.000 1.074 48 L CA 1.531 56.291 54.840 -0.132 0.000 0.760 48 L CB -0.353 41.654 42.059 -0.086 0.000 0.889 48 L HN 0.338 nan 8.230 nan 0.000 0.433 49 A N -0.661 122.153 122.820 -0.010 0.000 1.902 49 A HA -0.154 4.164 4.320 -0.002 0.000 0.217 49 A C 2.457 180.093 177.584 0.088 0.000 1.181 49 A CA 1.642 53.738 52.037 0.097 0.000 0.623 49 A CB -0.762 18.301 19.000 0.106 0.000 0.818 49 A HN 0.445 nan 8.150 nan 0.000 0.443 50 A N -0.632 122.192 122.820 0.008 0.000 1.972 50 A HA 0.046 4.365 4.320 -0.002 0.000 0.219 50 A C 2.199 179.817 177.584 0.057 0.000 1.169 50 A CA 1.709 53.746 52.037 0.001 0.000 0.635 50 A CB -0.727 18.242 19.000 -0.051 0.000 0.810 50 A HN 0.353 nan 8.150 nan 0.000 0.446 51 V N -0.293 119.616 119.914 -0.007 0.000 2.323 51 V HA -0.193 3.926 4.120 -0.002 0.000 0.244 51 V C 3.062 179.102 176.094 -0.089 0.000 1.041 51 V CA 1.790 64.041 62.300 -0.080 0.000 1.025 51 V CB -1.227 30.374 31.823 -0.370 0.000 0.656 51 V HN 0.596 nan 8.190 nan 0.000 0.451 52 A N -0.225 122.554 122.820 -0.070 0.000 1.883 52 A HA -0.278 4.041 4.320 -0.002 0.000 0.217 52 A C 2.140 179.699 177.584 -0.042 0.000 1.186 52 A CA 2.253 54.294 52.037 0.007 0.000 0.624 52 A CB -0.801 18.292 19.000 0.156 0.000 0.822 52 A HN 0.545 nan 8.150 nan 0.000 0.444 53 F N 1.169 120.944 119.950 -0.292 0.000 2.102 53 F HA -0.198 4.328 4.527 -0.003 0.000 0.298 53 F C 1.895 177.519 175.800 -0.293 0.000 1.105 53 F CA 2.217 59.867 58.000 -0.583 0.000 1.239 53 F CB -0.321 38.306 39.000 -0.622 0.000 0.991 53 F HN 0.359 nan 8.300 nan 0.000 0.474 54 D N 0.133 120.478 120.400 -0.091 0.000 2.144 54 D HA -0.182 4.456 4.640 -0.002 0.000 0.199 54 D C 2.031 178.263 176.300 -0.113 0.000 0.984 54 D CA 1.384 55.338 54.000 -0.077 0.000 0.834 54 D CB -0.096 40.764 40.800 0.101 0.000 0.955 54 D HN 0.167 nan 8.370 nan 0.000 0.465 55 K N -0.065 120.284 120.400 -0.085 0.000 2.025 55 K HA -0.005 4.314 4.320 -0.002 0.000 0.207 55 K C 2.258 178.833 176.600 -0.042 0.000 1.049 55 K CA 1.120 57.390 56.287 -0.028 0.000 0.933 55 K CB -0.854 31.645 32.500 -0.002 0.000 0.714 55 K HN 0.262 nan 8.250 nan 0.000 0.438 56 G N 1.475 110.177 108.800 -0.163 0.000 2.476 56 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.218 56 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.218 56 G C 1.720 176.557 174.900 -0.106 0.000 1.164 56 G CA 1.074 46.070 45.100 -0.172 0.000 0.768 56 G HN 0.112 nan 8.290 nan 0.000 0.560 57 V N 1.577 121.305 119.914 -0.310 0.000 2.332 57 V HA -0.177 3.941 4.120 -0.002 0.000 0.248 57 V C 3.330 179.394 176.094 -0.050 0.000 1.055 57 V CA 2.188 64.339 62.300 -0.248 0.000 1.038 57 V CB -0.927 30.643 31.823 -0.422 0.000 0.651 57 V HN 0.509 nan 8.190 nan 0.000 0.450 58 A N -1.243 121.571 122.820 -0.011 0.000 1.898 58 A HA -0.269 4.049 4.320 -0.002 0.000 0.216 58 A C 1.945 179.592 177.584 0.105 0.000 1.181 58 A CA 1.765 53.833 52.037 0.051 0.000 0.620 58 A CB -0.955 18.080 19.000 0.058 0.000 0.819 58 A HN 0.697 nan 8.150 nan 0.000 0.442 59 W N 0.645 121.915 121.300 -0.049 0.000 2.304 59 W HA -0.242 4.417 4.660 -0.003 0.000 0.315 59 W C 1.774 178.278 176.519 -0.025 0.000 1.233 59 W CA 2.335 59.662 57.345 -0.030 0.000 1.261 59 W CB -0.259 29.181 29.460 -0.034 0.000 1.150 59 W HN 0.283 nan 8.180 nan 0.000 0.494 60 L N -0.377 120.985 121.223 0.232 0.000 2.179 60 L HA -0.155 4.183 4.340 -0.002 0.000 0.208 60 L C 2.497 179.370 176.870 0.004 0.000 1.096 60 L CA 1.181 56.087 54.840 0.109 0.000 0.779 60 L CB -0.948 41.208 42.059 0.162 0.000 0.922 60 L HN -0.003 nan 8.230 nan 0.000 0.443 61 Q N -0.237 119.574 119.800 0.019 0.000 2.170 61 Q HA -0.208 4.131 4.340 -0.002 0.000 0.203 61 Q C 1.939 177.929 176.000 -0.017 0.000 0.976 61 Q CA 1.543 57.355 55.803 0.015 0.000 0.858 61 Q CB -0.135 28.623 28.738 0.034 0.000 0.907 61 Q HN 0.521 nan 8.270 nan 0.000 0.433 62 N N -0.741 117.920 118.700 -0.065 0.000 2.171 62 N HA -0.158 4.581 4.740 -0.002 0.000 0.184 62 N C 1.682 177.080 175.510 -0.185 0.000 1.021 62 N CA 0.442 53.422 53.050 -0.117 0.000 0.854 62 N CB 0.290 38.682 38.487 -0.158 0.000 0.994 62 N HN 0.155 nan 8.380 nan 0.000 0.426 63 Q N 0.885 120.511 119.800 -0.291 0.000 2.084 63 Q HA -0.115 4.224 4.340 -0.002 0.000 0.202 63 Q C 2.000 177.909 176.000 -0.151 0.000 0.978 63 Q CA 1.199 56.816 55.803 -0.310 0.000 0.844 63 Q CB -0.322 28.171 28.738 -0.409 0.000 0.898 63 Q HN 0.437 nan 8.270 nan 0.000 0.426 64 R N -0.212 120.238 120.500 -0.084 0.000 2.073 64 R HA -0.051 4.288 4.340 -0.002 0.000 0.234 64 R C 2.210 178.512 176.300 0.004 0.000 1.134 64 R CA 1.342 57.427 56.100 -0.024 0.000 0.952 64 R CB -0.257 30.049 30.300 0.010 0.000 0.850 64 R HN 0.152 nan 8.270 nan 0.000 0.433 65 M N -0.150 119.459 119.600 0.015 0.000 2.374 65 M HA -0.017 4.461 4.480 -0.002 0.000 0.264 65 M C 1.985 178.311 176.300 0.044 0.000 1.067 65 M CA 1.186 56.521 55.300 0.058 0.000 1.103 65 M CB -0.173 32.461 32.600 0.057 0.000 1.402 65 M HN 0.277 nan 8.290 nan 0.000 0.444 66 G N -1.188 107.604 108.800 -0.013 0.000 2.430 66 G HA2 0.008 3.966 3.960 -0.002 0.000 0.216 66 G HA3 0.008 3.966 3.960 -0.002 0.000 0.216 66 G C 1.564 176.467 174.900 0.005 0.000 1.146 66 G CA 0.694 45.785 45.100 -0.014 0.000 0.793 66 G HN 0.539 nan 8.290 nan 0.000 0.537 67 A N 0.402 123.202 122.820 -0.032 0.000 1.970 67 A HA 0.269 4.588 4.320 -0.002 0.000 0.216 67 A C 2.311 179.920 177.584 0.040 0.000 1.170 67 A CA 0.619 52.638 52.037 -0.030 0.000 0.645 67 A CB -0.280 18.690 19.000 -0.050 0.000 0.816 67 A HN 0.316 nan 8.150 nan 0.000 0.447 68 L N -0.514 120.737 121.223 0.047 0.000 2.191 68 L HA -0.149 4.190 4.340 -0.002 0.000 0.212 68 L C 2.430 179.364 176.870 0.108 0.000 1.103 68 L CA 0.722 55.592 54.840 0.050 0.000 0.769 68 L CB -0.304 41.812 42.059 0.094 0.000 0.908 68 L HN 0.247 nan 8.230 nan 0.000 0.438 69 V N -0.934 119.066 119.914 0.144 0.000 2.358 69 V HA -0.307 3.811 4.120 -0.002 0.000 0.246 69 V C 2.324 178.488 176.094 0.118 0.000 1.047 69 V CA 1.686 64.071 62.300 0.142 0.000 1.035 69 V CB -0.656 31.262 31.823 0.160 0.000 0.658 69 V HN 0.506 nan 8.190 nan 0.000 0.452 70 H N 0.106 119.184 119.070 0.014 0.000 2.462 70 H HA -0.031 4.524 4.556 -0.002 0.000 0.292 70 H C 1.703 177.036 175.328 0.008 0.000 1.049 70 H CA 1.617 57.670 56.048 0.008 0.000 1.334 70 H CB 0.167 29.929 29.762 -0.000 0.000 1.404 70 H HN 0.577 nan 8.280 nan 0.000 0.544 71 T N -2.009 112.614 114.554 0.116 0.000 3.258 71 T HA 0.501 4.850 4.350 -0.002 0.000 0.259 71 T C 1.459 176.185 174.700 0.044 0.000 0.963 71 T CA 0.121 62.255 62.100 0.056 0.000 0.919 71 T CB 0.453 69.336 68.868 0.026 0.000 1.110 71 T HN 0.214 nan 8.240 nan 0.000 0.550 72 A N 2.103 124.959 122.820 0.060 0.000 2.014 72 A HA 0.007 4.326 4.320 -0.002 0.000 0.218 72 A C 1.781 179.416 177.584 0.085 0.000 1.163 72 A CA 0.911 52.998 52.037 0.084 0.000 0.652 72 A CB -0.315 18.735 19.000 0.084 0.000 0.808 72 A HN 0.781 nan 8.150 nan 0.000 0.449 73 D N 0.244 120.679 120.400 0.059 0.000 1.794 73 D HA -0.150 4.489 4.640 -0.002 0.000 0.292 73 D C 0.369 176.717 176.300 0.081 0.000 1.061 73 D CA -0.349 53.687 54.000 0.060 0.000 0.940 73 D CB -1.264 39.559 40.800 0.039 0.000 1.238 73 D HN 0.300 nan 8.370 nan 0.000 0.432 74 N N 0.570 119.309 118.700 0.064 0.000 1.552 74 N HA -0.247 4.491 4.740 -0.002 0.000 0.350 74 N C 0.541 176.117 175.510 0.110 0.000 1.219 74 N CA 0.056 53.150 53.050 0.074 0.000 0.832 74 N CB -0.005 38.504 38.487 0.036 0.000 1.073 74 N HN 0.324 nan 8.380 nan 0.000 0.518 75 Y N 6.355 126.659 120.300 0.007 0.000 2.097 75 Y HA -0.095 4.454 4.550 -0.002 0.000 0.282 75 Y C -1.006 174.885 175.900 -0.015 0.000 1.152 75 Y CA 1.509 59.615 58.100 0.009 0.000 1.136 75 Y CB -1.051 37.429 38.460 0.034 0.000 0.975 75 Y HN 0.576 nan 8.280 nan 0.000 0.498 76 P HA -0.101 nan 4.420 nan 0.000 0.226 76 P C 1.745 178.939 177.300 -0.177 0.000 1.153 76 P CA 1.076 64.004 63.100 -0.287 0.000 0.777 76 P CB -0.186 31.411 31.700 -0.172 0.000 0.794 77 L N 0.096 121.258 121.223 -0.102 0.000 2.072 77 L HA -0.107 4.231 4.340 -0.002 0.000 0.205 77 L C 1.831 178.645 176.870 -0.094 0.000 1.079 77 L CA 1.690 56.486 54.840 -0.074 0.000 0.752 77 L CB -1.471 40.569 42.059 -0.031 0.000 0.906 77 L HN -0.123 nan 8.230 nan 0.000 0.436 78 L N -1.885 119.265 121.223 -0.121 0.000 2.056 78 L HA -0.061 4.277 4.340 -0.002 0.000 0.207 78 L C 2.276 178.986 176.870 -0.266 0.000 1.078 78 L CA 1.692 56.414 54.840 -0.196 0.000 0.749 78 L CB -1.585 40.326 42.059 -0.247 0.000 0.901 78 L HN 0.187 nan 8.230 nan 0.000 0.433 79 L N -0.121 120.935 121.223 -0.278 0.000 2.131 79 L HA -0.144 4.195 4.340 -0.002 0.000 0.210 79 L C 2.482 179.309 176.870 -0.072 0.000 1.092 79 L CA 1.618 56.332 54.840 -0.211 0.000 0.759 79 L CB -1.204 40.698 42.059 -0.261 0.000 0.903 79 L HN 0.398 nan 8.230 nan 0.000 0.435 80 T N -0.431 114.068 114.554 -0.090 0.000 2.809 80 T HA -0.106 4.243 4.350 -0.002 0.000 0.260 80 T C 1.937 176.650 174.700 0.022 0.000 1.039 80 T CA 1.439 63.512 62.100 -0.045 0.000 1.141 80 T CB -0.275 68.538 68.868 -0.091 0.000 0.869 80 T HN 0.329 nan 8.240 nan 0.000 0.437 81 V N 0.769 120.673 119.914 -0.017 0.000 2.626 81 V HA 0.117 4.235 4.120 -0.002 0.000 0.252 81 V C 2.647 178.753 176.094 0.020 0.000 1.067 81 V CA 1.176 63.478 62.300 0.003 0.000 1.081 81 V CB -1.533 30.278 31.823 -0.020 0.000 0.686 81 V HN 0.412 nan 8.190 nan 0.000 0.468 82 A N 0.007 122.823 122.820 -0.006 0.000 1.930 82 A HA -0.069 4.250 4.320 -0.002 0.000 0.217 82 A C 2.030 179.659 177.584 0.074 0.000 1.175 82 A CA 1.830 53.873 52.037 0.009 0.000 0.627 82 A CB -0.784 18.184 19.000 -0.052 0.000 0.815 82 A HN 0.567 nan 8.150 nan 0.000 0.443 83 F N 0.415 120.349 119.950 -0.026 0.000 2.084 83 F HA -0.078 4.447 4.527 -0.002 0.000 0.296 83 F C 1.981 177.787 175.800 0.011 0.000 1.111 83 F CA 1.696 59.695 58.000 -0.002 0.000 1.224 83 F CB -0.318 38.672 39.000 -0.017 0.000 0.991 83 F HN 0.115 nan 8.300 nan 0.000 0.471 84 L N -1.333 120.089 121.223 0.331 0.000 2.141 84 L HA -0.254 4.085 4.340 -0.002 0.000 0.209 84 L C 2.544 179.492 176.870 0.130 0.000 1.094 84 L CA 0.802 55.773 54.840 0.218 0.000 0.763 84 L CB -0.810 41.321 42.059 0.120 0.000 0.908 84 L HN 0.276 nan 8.230 nan 0.000 0.437 85 C N -1.217 118.138 119.300 0.091 0.000 2.466 85 C HA -0.099 4.359 4.460 -0.002 0.000 0.278 85 C C 3.082 178.111 174.990 0.064 0.000 1.288 85 C CA 1.057 60.111 59.018 0.062 0.000 1.722 85 C CB -0.423 27.339 27.740 0.036 0.000 2.017 85 C HN 0.471 nan 8.230 nan 0.000 0.488 86 S N 0.485 116.212 115.700 0.045 0.000 2.414 86 S HA 0.032 4.500 4.470 -0.002 0.000 0.227 86 S C 2.098 176.718 174.600 0.034 0.000 1.022 86 S CA 0.967 59.181 58.200 0.024 0.000 0.958 86 S CB -0.284 62.894 63.200 -0.037 0.000 0.797 86 S HN 0.676 nan 8.310 nan 0.000 0.493 87 A N 1.368 124.207 122.820 0.032 0.000 1.845 87 A HA -0.049 4.269 4.320 -0.002 0.000 0.215 87 A C 2.297 179.959 177.584 0.131 0.000 1.195 87 A CA 1.546 53.631 52.037 0.081 0.000 0.616 87 A CB -1.091 18.026 19.000 0.196 0.000 0.832 87 A HN 0.310 nan 8.150 nan 0.000 0.443 88 V N -0.007 119.988 119.914 0.135 0.000 2.332 88 V HA -0.271 3.847 4.120 -0.002 0.000 0.248 88 V C 2.577 178.790 176.094 0.198 0.000 1.055 88 V CA 2.103 64.492 62.300 0.149 0.000 1.038 88 V CB -0.693 31.199 31.823 0.116 0.000 0.651 88 V HN 0.549 nan 8.190 nan 0.000 0.450 89 L N -0.473 120.853 121.223 0.171 0.000 2.156 89 L HA -0.071 4.268 4.340 -0.002 0.000 0.208 89 L C 2.623 179.665 176.870 0.287 0.000 1.095 89 L CA 1.279 56.239 54.840 0.201 0.000 0.770 89 L CB -0.637 41.500 42.059 0.131 0.000 0.914 89 L HN 0.342 nan 8.230 nan 0.000 0.439 90 A N -0.236 122.742 122.820 0.263 0.000 1.873 90 A HA -0.208 4.110 4.320 -0.002 0.000 0.215 90 A C 2.306 180.168 177.584 0.464 0.000 1.186 90 A CA 1.458 53.717 52.037 0.369 0.000 0.616 90 A CB -0.447 18.745 19.000 0.321 0.000 0.823 90 A HN 0.289 nan 8.150 nan 0.000 0.442 91 M N -1.943 117.842 119.600 0.309 0.000 2.106 91 M HA -0.160 4.319 4.480 -0.002 0.000 0.259 91 M C 2.118 178.627 176.300 0.349 0.000 1.068 91 M CA 1.900 57.359 55.300 0.265 0.000 1.100 91 M CB -0.456 32.245 32.600 0.168 0.000 1.351 91 M HN 0.555 nan 8.290 nan 0.000 0.404 92 F N 0.651 120.744 119.950 0.238 0.000 2.171 92 F HA -0.078 4.448 4.527 -0.002 0.000 0.300 92 F C 2.111 178.092 175.800 0.301 0.000 1.090 92 F CA 1.690 59.853 58.000 0.272 0.000 1.293 92 F CB -0.526 38.605 39.000 0.219 0.000 1.013 92 F HN 0.050 nan 8.300 nan 0.000 0.486 93 G N -0.982 108.073 108.800 0.425 0.000 2.424 93 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.214 93 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.214 93 G C 1.374 176.334 174.900 0.101 0.000 1.202 93 G CA 0.871 46.124 45.100 0.256 0.000 0.793 93 G HN 0.408 nan 8.290 nan 0.000 0.534 94 Y N -0.081 120.262 120.300 0.073 0.000 2.151 94 Y HA -0.115 4.433 4.550 -0.002 0.000 0.284 94 Y C 2.406 178.240 175.900 -0.109 0.000 1.166 94 Y CA 1.560 59.639 58.100 -0.036 0.000 1.163 94 Y CB -0.645 37.834 38.460 0.032 0.000 0.974 94 Y HN 0.259 nan 8.280 nan 0.000 0.511 95 F N -0.392 119.564 119.950 0.010 0.000 2.075 95 F HA -0.240 4.285 4.527 -0.002 0.000 0.297 95 F C 2.140 177.863 175.800 -0.128 0.000 1.113 95 F CA 1.147 59.090 58.000 -0.095 0.000 1.218 95 F CB -0.405 38.545 39.000 -0.084 0.000 0.984 95 F HN -0.067 nan 8.300 nan 0.000 0.472 96 L N 0.257 121.260 121.223 -0.366 0.000 2.189 96 L HA -0.193 4.145 4.340 -0.002 0.000 0.214 96 L C 2.249 178.983 176.870 -0.228 0.000 1.097 96 L CA 1.283 55.908 54.840 -0.358 0.000 0.764 96 L CB -1.024 40.882 42.059 -0.256 0.000 0.900 96 L HN 0.178 nan 8.230 nan 0.000 0.436 97 V N -0.957 118.818 119.914 -0.231 0.000 2.331 97 V HA -0.133 3.986 4.120 -0.002 0.000 0.242 97 V C 2.599 178.499 176.094 -0.324 0.000 1.034 97 V CA 0.979 63.137 62.300 -0.237 0.000 1.027 97 V CB -0.463 31.210 31.823 -0.251 0.000 0.667 97 V HN 0.328 nan 8.190 nan 0.000 0.457 98 R N 0.374 120.629 120.500 -0.409 0.000 2.152 98 R HA -0.126 4.213 4.340 -0.002 0.000 0.232 98 R C 2.162 178.212 176.300 -0.415 0.000 1.117 98 R CA 1.229 57.061 56.100 -0.446 0.000 0.981 98 R CB -0.308 29.717 30.300 -0.457 0.000 0.870 98 R HN 0.347 nan 8.270 nan 0.000 0.451 99 K N -1.130 118.918 120.400 -0.588 0.000 2.334 99 K HA 0.036 4.355 4.320 -0.002 0.000 0.195 99 K C 0.697 176.697 176.600 -1.000 0.000 1.045 99 K CA 0.837 56.610 56.287 -0.857 0.000 1.004 99 K CB 0.386 32.083 32.500 -1.340 0.000 0.837 99 K HN 0.110 nan 8.250 nan 0.000 0.510 100 Y N -1.811 118.295 120.300 -0.324 0.000 2.448 100 Y HA 0.502 5.050 4.550 -0.002 0.000 0.257 100 Y C -0.373 175.423 175.900 -0.173 0.000 1.089 100 Y CA -0.276 57.690 58.100 -0.223 0.000 1.245 100 Y CB 1.570 39.894 38.460 -0.225 0.000 1.282 100 Y HN -0.026 nan 8.280 nan 0.000 0.529 101 A N 0.273 123.043 122.820 -0.084 0.000 2.599 101 A HA 0.437 4.756 4.320 -0.002 0.000 0.300 101 A C -2.655 174.845 177.584 -0.139 0.000 1.151 101 A CA -0.856 51.120 52.037 -0.101 0.000 0.883 101 A CB 0.485 19.435 19.000 -0.084 0.000 1.480 101 A HN -0.061 nan 8.150 nan 0.000 0.401 102 P HA -0.128 nan 4.420 nan 0.000 0.221 102 P C 1.190 178.420 177.300 -0.116 0.000 1.150 102 P CA 1.486 64.490 63.100 -0.161 0.000 0.800 102 P CB 0.208 31.830 31.700 -0.129 0.000 0.787 103 E N 0.002 120.145 120.200 -0.094 0.000 2.347 103 E HA -0.027 4.322 4.350 -0.002 0.000 0.196 103 E C 1.552 178.109 176.600 -0.072 0.000 1.008 103 E CA 0.826 57.182 56.400 -0.073 0.000 0.852 103 E CB -0.728 28.927 29.700 -0.075 0.000 0.783 103 E HN 0.110 nan 8.360 nan 0.000 0.505 104 A N 1.565 124.332 122.820 -0.088 0.000 2.251 104 A HA 0.304 4.623 4.320 -0.002 0.000 0.209 104 A C 1.232 178.767 177.584 -0.081 0.000 1.187 104 A CA 0.220 52.211 52.037 -0.078 0.000 0.823 104 A CB -0.234 18.723 19.000 -0.073 0.000 0.846 104 A HN 0.288 nan 8.150 nan 0.000 0.486 105 G N -1.664 107.078 108.800 -0.097 0.000 2.651 105 G HA2 0.508 4.467 3.960 -0.002 0.000 0.260 105 G HA3 0.508 4.467 3.960 -0.002 0.000 0.260 105 G C 0.929 175.794 174.900 -0.058 0.000 1.216 105 G CA 0.099 45.135 45.100 -0.107 0.000 0.913 105 G HN 1.385 nan 8.290 nan 0.000 0.535 106 G N -0.436 108.310 108.800 -0.090 0.000 2.582 106 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.288 106 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.288 106 G C 1.499 176.537 174.900 0.231 0.000 1.247 106 G CA 1.041 46.093 45.100 -0.080 0.000 0.972 106 G HN 1.334 nan 8.290 nan 0.000 0.557 107 S N -0.523 115.483 115.700 0.510 0.000 2.317 107 S HA 0.309 4.778 4.470 -0.002 0.000 0.212 107 S C 2.308 176.947 174.600 0.065 0.000 1.030 107 S CA 2.589 60.981 58.200 0.320 0.000 0.970 107 S CB -0.685 62.687 63.200 0.286 0.000 0.928 107 S HN 2.685 nan 8.310 nan 0.000 0.451 108 G N -0.046 108.761 108.800 0.012 0.000 2.218 108 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.216 108 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.216 108 G C 0.834 175.668 174.900 -0.111 0.000 0.994 108 G CA 0.348 45.418 45.100 -0.049 0.000 0.637 108 G HN 0.495 nan 8.290 nan 0.000 0.505 109 I N 1.547 121.979 120.570 -0.231 0.000 2.315 109 I HA -0.044 4.124 4.170 -0.002 0.000 0.248 109 I C 0.233 176.200 176.117 -0.249 0.000 1.117 109 I CA 1.471 62.577 61.300 -0.323 0.000 1.404 109 I CB -0.851 36.750 38.000 -0.666 0.000 1.071 109 I HN 0.159 nan 8.210 nan 0.000 0.419 110 P HA -0.189 nan 4.420 nan 0.000 0.215 110 P C 1.468 178.767 177.300 -0.002 0.000 1.153 110 P CA 1.404 64.494 63.100 -0.016 0.000 0.853 110 P CB 0.099 31.850 31.700 0.085 0.000 0.788 111 E N -0.522 119.666 120.200 -0.020 0.000 2.031 111 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 111 E C 1.953 178.544 176.600 -0.016 0.000 0.994 111 E CA 1.135 57.527 56.400 -0.014 0.000 0.800 111 E CB -0.860 28.823 29.700 -0.028 0.000 0.752 111 E HN 0.038 nan 8.360 nan 0.000 0.447 112 I N 0.946 121.498 120.570 -0.029 0.000 2.361 112 I HA -0.187 3.982 4.170 -0.002 0.000 0.251 112 I C 2.110 178.218 176.117 -0.015 0.000 1.133 112 I CA 1.253 62.541 61.300 -0.020 0.000 1.413 112 I CB -1.120 36.866 38.000 -0.023 0.000 1.073 112 I HN 0.255 nan 8.210 nan 0.000 0.424 113 E N 1.028 121.219 120.200 -0.015 0.000 2.058 113 E HA -0.192 4.157 4.350 -0.002 0.000 0.194 113 E C 2.330 178.932 176.600 0.003 0.000 0.997 113 E CA 1.415 57.808 56.400 -0.012 0.000 0.801 113 E CB -0.313 29.397 29.700 0.017 0.000 0.746 113 E HN 0.566 nan 8.360 nan 0.000 0.450 114 G N 0.641 109.452 108.800 0.018 0.000 2.408 114 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.217 114 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.217 114 G C 1.619 176.535 174.900 0.027 0.000 1.150 114 G CA 0.753 45.870 45.100 0.028 0.000 0.776 114 G HN 0.348 nan 8.290 nan 0.000 0.542 115 A N 0.332 123.165 122.820 0.022 0.000 2.019 115 A HA 0.154 4.473 4.320 -0.002 0.000 0.219 115 A C 2.327 179.952 177.584 0.068 0.000 1.164 115 A CA 0.976 53.037 52.037 0.040 0.000 0.644 115 A CB -0.274 18.744 19.000 0.029 0.000 0.805 115 A HN 0.364 nan 8.150 nan 0.000 0.449 116 L N -0.698 120.539 121.223 0.023 0.000 2.313 116 L HA -0.036 4.302 4.340 -0.002 0.000 0.214 116 L C 1.834 178.641 176.870 -0.104 0.000 1.119 116 L CA 0.697 55.512 54.840 -0.042 0.000 0.809 116 L CB -0.121 41.864 42.059 -0.123 0.000 0.933 116 L HN 0.322 nan 8.230 nan 0.000 0.449 117 E N -0.618 119.573 120.200 -0.015 0.000 2.489 117 E HA -0.077 4.271 4.350 -0.002 0.000 0.193 117 E C -0.237 176.407 176.600 0.074 0.000 1.057 117 E CA 0.134 56.543 56.400 0.016 0.000 0.866 117 E CB 0.168 29.891 29.700 0.038 0.000 0.916 117 E HN 0.293 nan 8.360 nan 0.000 0.500 118 D N 0.694 121.159 120.400 0.109 0.000 2.945 118 D HA -0.166 4.473 4.640 -0.002 0.000 0.225 118 D C 0.510 176.851 176.300 0.068 0.000 1.158 118 D CA 0.642 54.708 54.000 0.110 0.000 0.805 118 D CB -0.685 40.195 40.800 0.133 0.000 1.098 118 D HN 0.270 nan 8.370 nan 0.000 0.426 119 Q N -0.704 119.128 119.800 0.053 0.000 2.219 119 Q HA 0.139 4.478 4.340 -0.002 0.000 0.209 119 Q C 0.459 176.478 176.000 0.031 0.000 0.854 119 Q CA 0.256 56.082 55.803 0.038 0.000 0.960 119 Q CB 1.117 29.875 28.738 0.033 0.000 1.116 119 Q HN 0.241 nan 8.270 nan 0.000 0.500 120 R N 1.032 121.551 120.500 0.031 0.000 2.725 120 R HA 0.520 4.858 4.340 -0.002 0.000 0.277 120 R C -2.601 173.708 176.300 0.015 0.000 0.987 120 R CA -1.841 54.270 56.100 0.017 0.000 0.901 120 R CB 1.217 31.522 30.300 0.010 0.000 1.207 120 R HN -0.074 nan 8.270 nan 0.000 0.463 121 P HA 0.248 nan 4.420 nan 0.000 0.284 121 P C -0.285 176.978 177.300 -0.062 0.000 1.253 121 P CA -0.504 62.588 63.100 -0.013 0.000 0.800 121 P CB 1.031 32.721 31.700 -0.016 0.000 0.961 122 V N 3.574 123.450 119.914 -0.063 0.000 2.154 122 V HA 0.250 4.369 4.120 -0.002 0.000 0.265 122 V C 0.983 176.887 176.094 -0.317 0.000 1.293 122 V CA -0.488 61.757 62.300 -0.093 0.000 1.205 122 V CB -0.947 30.895 31.823 0.031 0.000 1.306 122 V HN 0.415 nan 8.190 nan 0.000 0.479 123 R N 3.563 123.738 120.500 -0.542 0.000 3.247 123 R HA 0.066 4.404 4.340 -0.002 0.000 0.212 123 R C 1.356 176.941 176.300 -1.191 0.000 1.604 123 R CA -0.208 55.119 56.100 -1.289 0.000 1.279 123 R CB 0.061 29.813 30.300 -0.914 0.000 1.277 123 R HN 0.912 nan 8.270 nan 0.000 0.669 124 W N 1.933 122.679 121.300 -0.923 0.000 2.355 124 W HA -0.233 4.426 4.660 -0.002 0.000 0.309 124 W C 0.903 177.261 176.519 -0.268 0.000 1.206 124 W CA 0.722 57.831 57.345 -0.394 0.000 1.284 124 W CB -1.198 28.188 29.460 -0.123 0.000 1.145 124 W HN 0.536 nan 8.180 nan 0.000 0.502 125 W N 1.777 122.848 121.300 -0.382 0.000 2.321 125 W HA -0.113 4.546 4.660 -0.002 0.000 0.285 125 W C 2.132 178.593 176.519 -0.098 0.000 1.213 125 W CA 1.800 58.965 57.345 -0.300 0.000 1.205 125 W CB -1.398 27.658 29.460 -0.673 0.000 1.134 125 W HN -0.166 nan 8.180 nan 0.000 0.549 126 R N 0.334 120.627 120.500 -0.346 0.000 2.087 126 R HA 0.048 4.386 4.340 -0.002 0.000 0.213 126 R C 2.254 178.496 176.300 -0.096 0.000 1.137 126 R CA 1.147 57.152 56.100 -0.159 0.000 1.022 126 R CB -0.710 29.461 30.300 -0.214 0.000 0.920 126 R HN 0.150 nan 8.270 nan 0.000 0.451 127 V N 2.251 122.077 119.914 -0.146 0.000 2.270 127 V HA -0.223 3.896 4.120 -0.002 0.000 0.245 127 V C 2.440 178.551 176.094 0.028 0.000 1.043 127 V CA 1.616 63.878 62.300 -0.064 0.000 1.014 127 V CB -0.621 31.146 31.823 -0.093 0.000 0.645 127 V HN 0.233 nan 8.190 nan 0.000 0.447 128 L N 0.694 121.960 121.223 0.073 0.000 1.987 128 L HA -0.220 4.119 4.340 -0.002 0.000 0.230 128 L C 0.354 177.336 176.870 0.186 0.000 1.089 128 L CA 2.521 57.440 54.840 0.132 0.000 0.802 128 L CB -2.398 39.764 42.059 0.172 0.000 0.905 128 L HN 0.368 nan 8.230 nan 0.000 0.441 129 P HA -0.087 nan 4.420 nan 0.000 0.219 129 P C 1.918 179.412 177.300 0.322 0.000 1.150 129 P CA 1.228 64.494 63.100 0.276 0.000 0.814 129 P CB 0.056 31.823 31.700 0.111 0.000 0.787 130 V N 0.612 120.621 119.914 0.158 0.000 2.323 130 V HA -0.188 3.931 4.120 -0.002 0.000 0.244 130 V C 2.775 178.964 176.094 0.158 0.000 1.041 130 V CA 2.067 64.436 62.300 0.114 0.000 1.025 130 V CB -1.036 30.799 31.823 0.020 0.000 0.656 130 V HN 0.064 nan 8.190 nan 0.000 0.451 131 K N -0.142 120.332 120.400 0.122 0.000 2.025 131 K HA -0.133 4.185 4.320 -0.002 0.000 0.207 131 K C 1.890 178.573 176.600 0.137 0.000 1.049 131 K CA 1.528 57.857 56.287 0.071 0.000 0.933 131 K CB -0.657 31.834 32.500 -0.015 0.000 0.714 131 K HN 0.297 nan 8.250 nan 0.000 0.438 132 F N 0.072 120.047 119.950 0.041 0.000 2.011 132 F HA -0.198 4.327 4.527 -0.003 0.000 0.296 132 F C 1.734 177.606 175.800 0.119 0.000 1.144 132 F CA 1.930 59.960 58.000 0.049 0.000 1.185 132 F CB -0.635 38.323 39.000 -0.070 0.000 0.961 132 F HN 0.030 nan 8.300 nan 0.000 0.485 133 F N 0.208 120.525 119.950 0.613 0.000 2.407 133 F HA 0.047 4.573 4.527 -0.002 0.000 0.299 133 F C 2.507 178.561 175.800 0.423 0.000 1.097 133 F CA 1.036 59.340 58.000 0.507 0.000 1.422 133 F CB -1.171 38.094 39.000 0.442 0.000 1.067 133 F HN 0.108 nan 8.300 nan 0.000 0.539 134 G N -0.274 108.796 108.800 0.450 0.000 2.404 134 G HA2 -0.073 3.885 3.960 -0.002 0.000 0.213 134 G HA3 -0.073 3.885 3.960 -0.002 0.000 0.213 134 G C 2.053 177.105 174.900 0.253 0.000 1.189 134 G CA 0.659 45.937 45.100 0.298 0.000 0.796 134 G HN 0.436 nan 8.290 nan 0.000 0.532 135 G N 0.977 109.919 108.800 0.238 0.000 2.446 135 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.217 135 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.217 135 G C 1.759 176.814 174.900 0.258 0.000 1.168 135 G CA 0.993 46.262 45.100 0.281 0.000 0.771 135 G HN 0.308 nan 8.290 nan 0.000 0.551 136 L N 1.542 122.881 121.223 0.192 0.000 2.064 136 L HA -0.073 4.265 4.340 -0.002 0.000 0.216 136 L C 2.943 179.842 176.870 0.049 0.000 1.077 136 L CA 2.183 56.983 54.840 -0.068 0.000 0.766 136 L CB -0.944 41.077 42.059 -0.065 0.000 0.890 136 L HN 0.249 nan 8.230 nan 0.000 0.435 137 G N -2.268 106.647 108.800 0.192 0.000 2.434 137 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.214 137 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.214 137 G C 1.493 176.499 174.900 0.177 0.000 1.202 137 G CA 1.316 46.548 45.100 0.221 0.000 0.788 137 G HN 0.471 nan 8.290 nan 0.000 0.539 138 T N 0.630 115.289 114.554 0.176 0.000 2.708 138 T HA -0.003 4.346 4.350 -0.002 0.000 0.266 138 T C 2.354 177.128 174.700 0.124 0.000 1.037 138 T CA 0.975 63.164 62.100 0.150 0.000 1.146 138 T CB -0.335 68.592 68.868 0.098 0.000 0.865 138 T HN 0.045 nan 8.240 nan 0.000 0.435 139 L N 1.256 122.544 121.223 0.108 0.000 2.005 139 L HA 0.044 4.382 4.340 -0.002 0.000 0.207 139 L C 3.114 180.008 176.870 0.040 0.000 1.072 139 L CA 2.132 57.019 54.840 0.078 0.000 0.744 139 L CB -1.624 40.468 42.059 0.054 0.000 0.895 139 L HN 0.521 nan 8.230 nan 0.000 0.433 140 G N -0.905 107.901 108.800 0.010 0.000 2.559 140 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.216 140 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.216 140 G C 1.420 176.351 174.900 0.051 0.000 1.126 140 G CA 0.633 45.743 45.100 0.017 0.000 0.778 140 G HN 0.518 nan 8.290 nan 0.000 0.543 141 G N -0.421 108.422 108.800 0.071 0.000 2.813 141 G HA2 0.366 4.325 3.960 -0.002 0.000 0.209 141 G HA3 0.366 4.325 3.960 -0.002 0.000 0.209 141 G C 1.111 176.048 174.900 0.062 0.000 1.150 141 G CA 0.459 45.602 45.100 0.071 0.000 0.785 141 G HN 1.334 nan 8.290 nan 0.000 0.535 142 G N -0.149 108.692 108.800 0.068 0.000 2.255 142 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.239 142 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.239 142 G C 0.198 175.142 174.900 0.073 0.000 1.083 142 G CA 0.113 45.255 45.100 0.070 0.000 0.826 142 G HN 0.388 nan 8.290 nan 0.000 0.493 143 M N -0.399 119.254 119.600 0.088 0.000 2.291 143 M HA 0.384 4.862 4.480 -0.002 0.000 0.324 143 M C 1.200 177.563 176.300 0.104 0.000 1.148 143 M CA -0.596 54.765 55.300 0.101 0.000 1.104 143 M CB 1.504 34.182 32.600 0.130 0.000 1.483 143 M HN -0.062 nan 8.290 nan 0.000 0.467 144 V N 4.369 124.349 119.914 0.109 0.000 1.956 144 V HA 0.127 4.246 4.120 -0.002 0.000 0.248 144 V C -0.271 175.905 176.094 0.137 0.000 1.615 144 V CA 0.360 62.723 62.300 0.106 0.000 1.558 144 V CB -1.834 30.051 31.823 0.103 0.000 1.529 144 V HN 0.524 nan 8.190 nan 0.000 0.505 145 L N 1.120 122.423 121.223 0.133 0.000 2.388 145 L HA 0.816 5.155 4.340 -0.002 0.000 0.264 145 L C 0.775 177.726 176.870 0.135 0.000 0.998 145 L CA -0.438 54.498 54.840 0.160 0.000 0.817 145 L CB 1.918 44.088 42.059 0.185 0.000 1.338 145 L HN 0.407 nan 8.230 nan 0.000 0.414 146 G N 0.235 109.122 108.800 0.145 0.000 2.543 146 G HA2 0.392 4.350 3.960 -0.002 0.000 0.290 146 G HA3 0.392 4.350 3.960 -0.002 0.000 0.290 146 G C 0.373 175.365 174.900 0.154 0.000 1.310 146 G CA -0.411 44.780 45.100 0.151 0.000 1.025 146 G HN 0.695 nan 8.290 nan 0.000 0.502 147 R N -0.806 119.775 120.500 0.134 0.000 2.173 147 R HA 0.052 4.390 4.340 -0.002 0.000 0.208 147 R C 2.350 178.552 176.300 -0.163 0.000 1.035 147 R CA 0.843 56.995 56.100 0.086 0.000 1.004 147 R CB 0.065 30.425 30.300 0.100 0.000 0.917 147 R HN 0.595 nan 8.270 nan 0.000 0.462 148 E N 0.458 120.516 120.200 -0.237 0.000 2.026 148 E HA -0.186 4.162 4.350 -0.002 0.000 0.206 148 E C 1.976 178.408 176.600 -0.279 0.000 1.028 148 E CA 1.584 57.754 56.400 -0.384 0.000 0.845 148 E CB -1.145 28.308 29.700 -0.411 0.000 0.772 148 E HN 0.328 nan 8.360 nan 0.000 0.462 149 G N 1.980 110.700 108.800 -0.134 0.000 2.833 149 G HA2 -0.312 3.646 3.960 -0.002 0.000 0.226 149 G HA3 -0.312 3.646 3.960 -0.002 0.000 0.226 149 G C -0.823 173.969 174.900 -0.180 0.000 1.228 149 G CA 1.839 46.883 45.100 -0.093 0.000 0.779 149 G HN 0.307 nan 8.290 nan 0.000 0.651 150 P HA -0.155 nan 4.420 nan 0.000 0.215 150 P C 2.409 179.431 177.300 -0.463 0.000 1.163 150 P CA 2.981 65.826 63.100 -0.424 0.000 0.894 150 P CB -0.543 30.686 31.700 -0.784 0.000 0.791 151 T N -3.568 110.687 114.554 -0.497 0.000 2.867 151 T HA -0.071 4.278 4.350 -0.002 0.000 0.268 151 T C 1.797 176.333 174.700 -0.273 0.000 1.057 151 T CA 1.119 62.982 62.100 -0.394 0.000 1.136 151 T CB -1.434 67.212 68.868 -0.370 0.000 0.874 151 T HN -0.127 nan 8.240 nan 0.000 0.466 152 V N 1.528 121.283 119.914 -0.265 0.000 2.270 152 V HA -0.161 3.957 4.120 -0.002 0.000 0.245 152 V C 2.941 178.954 176.094 -0.135 0.000 1.043 152 V CA 1.953 64.137 62.300 -0.193 0.000 1.014 152 V CB -0.901 30.798 31.823 -0.207 0.000 0.645 152 V HN 0.494 nan 8.190 nan 0.000 0.447 153 Q N -0.138 119.576 119.800 -0.144 0.000 1.967 153 Q HA -0.205 4.133 4.340 -0.002 0.000 0.202 153 Q C 2.295 178.240 176.000 -0.091 0.000 0.985 153 Q CA 2.340 58.079 55.803 -0.105 0.000 0.839 153 Q CB -0.272 28.402 28.738 -0.106 0.000 0.906 153 Q HN 0.594 nan 8.270 nan 0.000 0.423 154 I N 0.606 121.106 120.570 -0.116 0.000 2.229 154 I HA -0.337 3.832 4.170 -0.002 0.000 0.250 154 I C 2.225 178.302 176.117 -0.067 0.000 1.096 154 I CA 1.242 62.496 61.300 -0.078 0.000 1.358 154 I CB -0.771 37.168 38.000 -0.101 0.000 1.047 154 I HN 0.445 nan 8.210 nan 0.000 0.422 155 G N 0.550 109.293 108.800 -0.095 0.000 2.587 155 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.217 155 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.217 155 G C 1.710 176.578 174.900 -0.055 0.000 1.240 155 G CA 0.945 45.998 45.100 -0.080 0.000 0.794 155 G HN 0.491 nan 8.290 nan 0.000 0.580 156 G N 0.905 109.679 108.800 -0.045 0.000 2.469 156 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.219 156 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.219 156 G C 1.766 176.657 174.900 -0.014 0.000 1.150 156 G CA 1.388 46.474 45.100 -0.023 0.000 0.763 156 G HN 0.485 nan 8.290 nan 0.000 0.561 157 N N 0.379 119.073 118.700 -0.009 0.000 2.120 157 N HA -0.060 4.678 4.740 -0.002 0.000 0.188 157 N C 2.076 177.566 175.510 -0.034 0.000 1.024 157 N CA 0.751 53.819 53.050 0.030 0.000 0.852 157 N CB -0.125 38.394 38.487 0.052 0.000 1.003 157 N HN 0.174 nan 8.380 nan 0.000 0.424 158 I N 0.482 121.014 120.570 -0.063 0.000 2.163 158 I HA -0.149 4.019 4.170 -0.002 0.000 0.243 158 I C 2.299 178.328 176.117 -0.147 0.000 1.085 158 I CA 1.425 62.653 61.300 -0.120 0.000 1.347 158 I CB -1.581 36.374 38.000 -0.076 0.000 1.044 158 I HN 0.203 nan 8.210 nan 0.000 0.408 159 G N 0.260 109.008 108.800 -0.087 0.000 2.432 159 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.219 159 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.219 159 G C 1.842 176.705 174.900 -0.062 0.000 1.135 159 G CA 0.820 45.881 45.100 -0.064 0.000 0.767 159 G HN 0.258 nan 8.290 nan 0.000 0.550 160 R N 0.075 120.541 120.500 -0.057 0.000 2.073 160 R HA 0.147 4.486 4.340 -0.002 0.000 0.229 160 R C 2.409 178.625 176.300 -0.139 0.000 1.120 160 R CA 1.492 57.592 56.100 0.000 0.000 0.967 160 R CB -0.616 29.759 30.300 0.126 0.000 0.862 160 R HN 0.355 nan 8.270 nan 0.000 0.436 161 M N 0.281 119.547 119.600 -0.556 0.000 2.082 161 M HA -0.164 4.315 4.480 -0.002 0.000 0.258 161 M C 1.825 177.844 176.300 -0.470 0.000 1.069 161 M CA 2.436 57.017 55.300 -1.200 0.000 1.102 161 M CB -0.113 31.663 32.600 -1.374 0.000 1.336 161 M HN 0.192 nan 8.290 nan 0.000 0.404 162 V N -1.065 118.720 119.914 -0.214 0.000 2.970 162 V HA -0.123 3.995 4.120 -0.002 0.000 0.260 162 V C 1.991 178.164 176.094 0.131 0.000 1.100 162 V CA 1.141 63.465 62.300 0.040 0.000 1.122 162 V CB -0.991 30.860 31.823 0.047 0.000 0.721 162 V HN 0.576 nan 8.190 nan 0.000 0.483 163 L N 0.889 122.146 121.223 0.056 0.000 2.109 163 L HA 0.057 4.395 4.340 -0.002 0.000 0.207 163 L C 2.021 178.977 176.870 0.143 0.000 1.086 163 L CA 2.118 57.016 54.840 0.097 0.000 0.760 163 L CB -0.593 41.510 42.059 0.073 0.000 0.910 163 L HN 0.249 nan 8.230 nan 0.000 0.437 164 D N -0.268 120.231 120.400 0.166 0.000 2.110 164 D HA -0.074 4.565 4.640 -0.002 0.000 0.202 164 D C 2.305 178.701 176.300 0.161 0.000 0.975 164 D CA 1.707 55.849 54.000 0.237 0.000 0.839 164 D CB -0.142 40.962 40.800 0.507 0.000 0.996 164 D HN 0.356 nan 8.370 nan 0.000 0.464 165 I N -0.230 120.401 120.570 0.101 0.000 2.264 165 I HA -0.251 3.917 4.170 -0.002 0.000 0.248 165 I C 1.448 177.469 176.117 -0.160 0.000 1.111 165 I CA 1.045 62.325 61.300 -0.032 0.000 1.382 165 I CB -0.142 37.794 38.000 -0.107 0.000 1.060 165 I HN -0.080 nan 8.210 nan 0.000 0.418 166 F N 0.158 120.110 119.950 0.003 0.000 2.695 166 F HA 0.246 4.772 4.527 -0.002 0.000 0.303 166 F C 0.900 176.703 175.800 0.004 0.000 1.091 166 F CA -0.167 57.832 58.000 -0.003 0.000 1.300 166 F CB 0.095 39.088 39.000 -0.013 0.000 1.071 166 F HN -0.140 nan 8.300 nan 0.000 0.578 167 R N 0.790 121.379 120.500 0.148 0.000 3.422 167 R HA -0.191 4.147 4.340 -0.002 0.000 0.267 167 R C -0.751 175.603 176.300 0.091 0.000 1.074 167 R CA 0.073 56.232 56.100 0.098 0.000 0.718 167 R CB -2.434 27.900 30.300 0.056 0.000 1.157 167 R HN 0.262 nan 8.270 nan 0.000 0.440 168 L N 1.086 122.370 121.223 0.102 0.000 2.418 168 L HA 0.163 4.501 4.340 -0.002 0.000 0.274 168 L C 0.980 177.875 176.870 0.041 0.000 1.135 168 L CA 0.226 55.106 54.840 0.065 0.000 0.870 168 L CB 0.636 42.728 42.059 0.054 0.000 1.154 168 L HN 0.090 nan 8.230 nan 0.000 0.462 169 K N 2.704 123.120 120.400 0.028 0.000 2.174 169 K HA 0.635 4.954 4.320 -0.002 0.000 0.275 169 K C 0.097 176.699 176.600 0.003 0.000 1.015 169 K CA 0.203 56.499 56.287 0.016 0.000 0.933 169 K CB 1.205 33.714 32.500 0.015 0.000 1.025 169 K HN 0.785 nan 8.250 nan 0.000 0.463 170 G N 2.764 111.558 108.800 -0.010 0.000 2.392 170 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.677 170 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.677 170 G C -0.376 174.486 174.900 -0.063 0.000 1.334 170 G CA -0.614 44.472 45.100 -0.023 0.000 0.961 170 G HN 0.632 nan 8.290 nan 0.000 0.616 171 D N -0.394 119.962 120.400 -0.074 0.000 2.103 171 D HA -0.011 4.628 4.640 -0.002 0.000 0.199 171 D C 2.115 178.327 176.300 -0.147 0.000 0.978 171 D CA 1.513 55.420 54.000 -0.155 0.000 0.829 171 D CB 0.040 40.797 40.800 -0.071 0.000 0.981 171 D HN 0.578 nan 8.370 nan 0.000 0.464 172 E N 0.026 120.201 120.200 -0.042 0.000 2.051 172 E HA -0.172 4.177 4.350 -0.002 0.000 0.192 172 E C 1.959 178.555 176.600 -0.008 0.000 0.991 172 E CA 1.018 57.417 56.400 -0.002 0.000 0.799 172 E CB -0.029 29.681 29.700 0.016 0.000 0.748 172 E HN 0.187 nan 8.360 nan 0.000 0.449 173 A N 0.963 123.772 122.820 -0.018 0.000 1.972 173 A HA -0.195 4.123 4.320 -0.002 0.000 0.219 173 A C 2.082 179.658 177.584 -0.013 0.000 1.169 173 A CA 1.482 53.515 52.037 -0.008 0.000 0.635 173 A CB -0.388 18.611 19.000 -0.002 0.000 0.810 173 A HN 0.133 nan 8.150 nan 0.000 0.446 174 R N -1.435 119.029 120.500 -0.060 0.000 2.055 174 R HA -0.054 4.285 4.340 -0.002 0.000 0.226 174 R C 2.066 178.355 176.300 -0.018 0.000 1.135 174 R CA 1.470 57.526 56.100 -0.073 0.000 0.959 174 R CB -0.369 29.824 30.300 -0.179 0.000 0.854 174 R HN 0.742 nan 8.270 nan 0.000 0.431 175 H N -1.150 117.917 119.070 -0.005 0.000 2.389 175 H HA -0.033 4.521 4.556 -0.002 0.000 0.299 175 H C 1.849 177.161 175.328 -0.026 0.000 1.081 175 H CA 1.519 57.554 56.048 -0.022 0.000 1.345 175 H CB 0.246 29.981 29.762 -0.045 0.000 1.393 175 H HN 0.231 nan 8.280 nan 0.000 0.520 176 T N 1.040 115.653 114.554 0.098 0.000 2.668 176 T HA -0.084 4.265 4.350 -0.002 0.000 0.262 176 T C 2.004 176.723 174.700 0.032 0.000 1.045 176 T CA 0.825 62.954 62.100 0.048 0.000 1.152 176 T CB -0.233 68.655 68.868 0.034 0.000 0.864 176 T HN 0.218 nan 8.240 nan 0.000 0.419 177 L N 0.823 122.061 121.223 0.025 0.000 2.456 177 L HA 0.025 4.363 4.340 -0.002 0.000 0.224 177 L C 2.254 179.132 176.870 0.012 0.000 1.148 177 L CA 0.493 55.340 54.840 0.011 0.000 0.825 177 L CB -0.526 41.535 42.059 0.004 0.000 0.937 177 L HN 0.227 nan 8.230 nan 0.000 0.450 178 L N -0.038 121.204 121.223 0.031 0.000 2.168 178 L HA 0.083 4.422 4.340 -0.002 0.000 0.203 178 L C 2.603 179.482 176.870 0.014 0.000 1.078 178 L CA 1.726 56.585 54.840 0.031 0.000 0.780 178 L CB -0.531 41.568 42.059 0.065 0.000 0.939 178 L HN 0.055 nan 8.230 nan 0.000 0.451 179 A N -0.628 122.201 122.820 0.014 0.000 1.845 179 A HA -0.226 4.092 4.320 -0.002 0.000 0.215 179 A C 2.396 179.978 177.584 -0.004 0.000 1.195 179 A CA 2.646 54.679 52.037 -0.008 0.000 0.616 179 A CB -1.537 17.451 19.000 -0.019 0.000 0.832 179 A HN 0.598 nan 8.150 nan 0.000 0.443 180 T N -1.974 112.581 114.554 0.002 0.000 2.720 180 T HA -0.034 4.315 4.350 -0.002 0.000 0.268 180 T C 1.919 176.609 174.700 -0.016 0.000 1.037 180 T CA 2.035 64.134 62.100 -0.002 0.000 1.144 180 T CB -1.160 67.711 68.868 0.005 0.000 0.864 180 T HN 0.535 nan 8.240 nan 0.000 0.444 181 G N 1.617 110.405 108.800 -0.019 0.000 2.586 181 G HA2 -0.107 3.851 3.960 -0.002 0.000 0.218 181 G HA3 -0.107 3.851 3.960 -0.002 0.000 0.218 181 G C 1.998 176.874 174.900 -0.039 0.000 1.216 181 G CA 1.395 46.475 45.100 -0.033 0.000 0.786 181 G HN 0.871 nan 8.290 nan 0.000 0.583 182 A N 0.637 123.442 122.820 -0.025 0.000 2.015 182 A HA 0.387 4.706 4.320 -0.002 0.000 0.219 182 A C 2.732 180.314 177.584 -0.002 0.000 1.163 182 A CA 2.047 54.072 52.037 -0.020 0.000 0.646 182 A CB -0.528 18.479 19.000 0.011 0.000 0.806 182 A HN 0.807 nan 8.150 nan 0.000 0.448 183 A N 0.094 122.917 122.820 0.006 0.000 1.840 183 A HA 0.230 4.548 4.320 -0.002 0.000 0.214 183 A C 2.475 180.034 177.584 -0.043 0.000 1.198 183 A CA 1.768 53.812 52.037 0.012 0.000 0.608 183 A CB -1.133 17.870 19.000 0.005 0.000 0.839 183 A HN 1.077 nan 8.150 nan 0.000 0.443 184 A N -0.491 122.297 122.820 -0.054 0.000 2.131 184 A HA 0.129 4.448 4.320 -0.002 0.000 0.220 184 A C 2.231 179.753 177.584 -0.103 0.000 1.158 184 A CA 1.839 53.832 52.037 -0.072 0.000 0.665 184 A CB -1.183 17.783 19.000 -0.057 0.000 0.795 184 A HN 0.694 nan 8.150 nan 0.000 0.460 185 G N -0.137 108.596 108.800 -0.112 0.000 2.414 185 G HA2 -0.114 3.844 3.960 -0.002 0.000 0.215 185 G HA3 -0.114 3.844 3.960 -0.002 0.000 0.215 185 G C 1.472 176.226 174.900 -0.243 0.000 1.188 185 G CA 1.044 46.045 45.100 -0.165 0.000 0.783 185 G HN 0.475 nan 8.290 nan 0.000 0.537 186 L N 1.213 122.291 121.223 -0.241 0.000 2.083 186 L HA 0.159 4.497 4.340 -0.002 0.000 0.209 186 L C 3.136 179.844 176.870 -0.270 0.000 1.083 186 L CA 1.980 56.618 54.840 -0.337 0.000 0.752 186 L CB -0.458 41.418 42.059 -0.304 0.000 0.899 186 L HN 0.247 nan 8.230 nan 0.000 0.433 187 A N -0.424 122.291 122.820 -0.175 0.000 1.917 187 A HA -0.197 4.121 4.320 -0.002 0.000 0.219 187 A C 2.344 179.800 177.584 -0.215 0.000 1.182 187 A CA 1.971 53.921 52.037 -0.146 0.000 0.633 187 A CB -1.110 17.823 19.000 -0.111 0.000 0.819 187 A HN 0.547 nan 8.150 nan 0.000 0.448 188 A N -1.060 121.617 122.820 -0.238 0.000 2.169 188 A HA 0.465 4.783 4.320 -0.002 0.000 0.212 188 A C 2.231 179.539 177.584 -0.459 0.000 1.153 188 A CA 1.274 53.132 52.037 -0.298 0.000 0.756 188 A CB -0.561 18.362 19.000 -0.128 0.000 0.813 188 A HN 0.921 nan 8.150 nan 0.000 0.471 189 A N -1.311 121.224 122.820 -0.474 0.000 1.968 189 A HA 0.230 4.548 4.320 -0.002 0.000 0.217 189 A C 1.385 178.521 177.584 -0.746 0.000 1.169 189 A CA 1.019 52.666 52.037 -0.651 0.000 0.638 189 A CB -0.371 18.086 19.000 -0.904 0.000 0.812 189 A HN 0.527 nan 8.150 nan 0.000 0.446 190 F N -2.205 117.562 119.950 -0.306 0.000 2.781 190 F HA 0.219 4.744 4.527 -0.003 0.000 0.322 190 F C 0.805 176.395 175.800 -0.349 0.000 1.108 190 F CA -0.099 57.730 58.000 -0.285 0.000 1.179 190 F CB 0.383 39.288 39.000 -0.158 0.000 1.072 190 F HN 0.232 nan 8.300 nan 0.000 0.545 191 N N 2.004 120.465 118.700 -0.398 0.000 2.708 191 N HA -0.245 4.494 4.740 -0.002 0.000 0.249 191 N C -0.510 174.941 175.510 -0.098 0.000 1.097 191 N CA 0.727 53.585 53.050 -0.321 0.000 0.710 191 N CB -0.760 37.608 38.487 -0.198 0.000 1.032 191 N HN 0.333 nan 8.380 nan 0.000 0.551 192 A N -0.259 122.524 122.820 -0.062 0.000 2.786 192 A HA 0.494 4.812 4.320 -0.002 0.000 0.346 192 A C -1.080 176.480 177.584 -0.040 0.000 1.265 192 A CA -0.963 51.063 52.037 -0.018 0.000 0.858 192 A CB 0.951 19.973 19.000 0.037 0.000 1.118 192 A HN 0.190 nan 8.150 nan 0.000 0.482 193 P HA -0.246 nan 4.420 nan 0.000 0.212 193 P C 1.627 178.853 177.300 -0.124 0.000 1.178 193 P CA 1.197 64.235 63.100 -0.103 0.000 0.915 193 P CB 0.052 31.688 31.700 -0.107 0.000 0.788 194 L N -0.742 120.416 121.223 -0.107 0.000 2.043 194 L HA -0.209 4.129 4.340 -0.002 0.000 0.212 194 L C 2.828 179.675 176.870 -0.039 0.000 1.075 194 L CA 1.816 56.597 54.840 -0.098 0.000 0.752 194 L CB -1.420 40.608 42.059 -0.051 0.000 0.891 194 L HN -0.032 nan 8.230 nan 0.000 0.432 195 A N 0.459 123.277 122.820 -0.004 0.000 1.908 195 A HA -0.148 4.170 4.320 -0.002 0.000 0.218 195 A C 2.419 180.049 177.584 0.078 0.000 1.181 195 A CA 1.859 53.926 52.037 0.050 0.000 0.627 195 A CB -1.268 17.768 19.000 0.061 0.000 0.818 195 A HN 0.458 nan 8.150 nan 0.000 0.445 196 G N 0.146 108.959 108.800 0.021 0.000 2.511 196 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.216 196 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.216 196 G C 1.531 176.464 174.900 0.055 0.000 1.218 196 G CA 1.177 46.295 45.100 0.030 0.000 0.788 196 G HN 0.467 nan 8.290 nan 0.000 0.560 197 I N 0.352 120.898 120.570 -0.040 0.000 2.194 197 I HA -0.146 4.023 4.170 -0.002 0.000 0.246 197 I C 2.531 178.662 176.117 0.023 0.000 1.093 197 I CA 0.594 61.863 61.300 -0.052 0.000 1.355 197 I CB -0.136 37.739 38.000 -0.209 0.000 1.046 197 I HN 0.076 nan 8.210 nan 0.000 0.413 198 L N -0.550 120.702 121.223 0.048 0.000 2.291 198 L HA -0.169 4.169 4.340 -0.002 0.000 0.214 198 L C 2.351 179.306 176.870 0.143 0.000 1.120 198 L CA 1.595 56.483 54.840 0.079 0.000 0.799 198 L CB -1.071 41.032 42.059 0.074 0.000 0.925 198 L HN 0.251 nan 8.230 nan 0.000 0.446 199 F N 0.651 120.616 119.950 0.025 0.000 2.146 199 F HA -0.202 4.324 4.527 -0.003 0.000 0.298 199 F C 2.291 178.109 175.800 0.030 0.000 1.096 199 F CA 1.181 59.213 58.000 0.054 0.000 1.275 199 F CB -0.166 38.866 39.000 0.054 0.000 1.008 199 F HN -0.037 nan 8.300 nan 0.000 0.480 200 I N 0.972 121.479 120.570 -0.105 0.000 2.315 200 I HA -0.185 3.984 4.170 -0.002 0.000 0.248 200 I C 1.686 177.694 176.117 -0.182 0.000 1.117 200 I CA 1.281 62.454 61.300 -0.211 0.000 1.404 200 I CB -0.658 37.297 38.000 -0.075 0.000 1.071 200 I HN 0.255 nan 8.210 nan 0.000 0.419 201 I N -2.661 117.856 120.570 -0.090 0.000 3.764 201 I HA 0.289 4.458 4.170 -0.002 0.000 0.336 201 I C 1.025 177.102 176.117 -0.067 0.000 1.465 201 I CA 0.406 61.665 61.300 -0.068 0.000 1.221 201 I CB -0.255 37.739 38.000 -0.011 0.000 1.348 201 I HN 0.210 nan 8.210 nan 0.000 0.432 202 E N 0.555 120.685 120.200 -0.115 0.000 2.820 202 E HA -0.061 4.288 4.350 -0.002 0.000 0.210 202 E C 1.431 177.950 176.600 -0.136 0.000 1.005 202 E CA 0.337 56.686 56.400 -0.085 0.000 1.678 202 E CB 0.292 29.989 29.700 -0.005 0.000 2.013 202 E HN 0.494 nan 8.360 nan 0.000 1.011 203 Q N -0.408 119.236 119.800 -0.259 0.000 2.581 203 Q HA 0.184 4.523 4.340 -0.002 0.000 0.222 203 Q C 1.866 177.665 176.000 -0.335 0.000 0.904 203 Q CA 0.545 56.186 55.803 -0.271 0.000 0.923 203 Q CB 0.265 28.856 28.738 -0.245 0.000 1.117 203 Q HN 0.127 nan 8.270 nan 0.000 0.618 204 M N 1.580 120.852 119.600 -0.548 0.000 2.159 204 M HA -0.029 4.449 4.480 -0.002 0.000 0.263 204 M C 0.352 176.508 176.300 -0.240 0.000 1.063 204 M CA 1.085 56.154 55.300 -0.384 0.000 1.110 204 M CB -1.099 31.245 32.600 -0.426 0.000 1.374 204 M HN 0.195 nan 8.290 nan 0.000 0.411 205 R N 1.522 121.881 120.500 -0.236 0.000 2.538 205 R HA 0.137 4.476 4.340 -0.002 0.000 0.282 205 R C -2.501 173.682 176.300 -0.194 0.000 1.009 205 R CA -1.209 54.767 56.100 -0.206 0.000 1.063 205 R CB -1.165 29.025 30.300 -0.185 0.000 0.945 205 R HN -0.011 nan 8.270 nan 0.000 0.414 206 P HA -0.111 nan 4.420 nan 0.000 0.251 206 P C -0.315 176.887 177.300 -0.164 0.000 1.154 206 P CA 0.471 63.501 63.100 -0.117 0.000 0.805 206 P CB 0.458 32.083 31.700 -0.125 0.000 0.759 207 Q N 2.050 121.649 119.800 -0.335 0.000 2.436 207 Q HA -0.015 4.324 4.340 -0.002 0.000 0.209 207 Q C 0.576 176.147 176.000 -0.716 0.000 0.965 207 Q CA 1.561 56.964 55.803 -0.668 0.000 0.910 207 Q CB -0.257 27.841 28.738 -1.066 0.000 0.980 207 Q HN 0.493 nan 8.270 nan 0.000 0.491 208 F N -1.600 118.347 119.950 -0.005 0.000 2.740 208 F HA 0.278 4.804 4.527 -0.002 0.000 0.304 208 F C 0.694 176.508 175.800 0.023 0.000 1.098 208 F CA -0.548 57.458 58.000 0.010 0.000 1.258 208 F CB 0.391 39.395 39.000 0.008 0.000 1.061 208 F HN -0.138 nan 8.300 nan 0.000 0.598 209 R N -1.201 119.399 120.500 0.166 0.000 2.919 209 R HA 0.443 4.781 4.340 -0.002 0.000 0.260 209 R C -1.413 174.952 176.300 0.108 0.000 1.067 209 R CA -0.833 55.345 56.100 0.131 0.000 1.003 209 R CB 0.649 31.019 30.300 0.117 0.000 1.192 209 R HN -0.035 nan 8.270 nan 0.000 0.488 210 Y N 1.111 121.421 120.300 0.017 0.000 2.346 210 Y HA 0.292 4.841 4.550 -0.003 0.000 0.330 210 Y C -0.813 175.089 175.900 0.005 0.000 1.178 210 Y CA 0.537 58.638 58.100 0.003 0.000 1.331 210 Y CB 1.242 39.709 38.460 0.011 0.000 1.253 210 Y HN 0.742 nan 8.280 nan 0.000 0.529 211 T N 6.163 120.205 114.554 -0.853 0.000 2.932 211 T HA 0.334 4.683 4.350 -0.002 0.000 0.289 211 T C -0.194 174.085 174.700 -0.702 0.000 1.039 211 T CA -0.833 60.915 62.100 -0.587 0.000 1.024 211 T CB 1.505 70.108 68.868 -0.441 0.000 1.090 211 T HN 0.474 nan 8.240 nan 0.000 0.496 212 L N 1.393 122.487 121.223 -0.215 0.000 2.888 212 L HA 0.369 4.708 4.340 -0.002 0.000 0.237 212 L C -0.086 176.762 176.870 -0.037 0.000 1.288 212 L CA 0.246 55.036 54.840 -0.082 0.000 1.110 212 L CB -0.901 41.186 42.059 0.047 0.000 1.441 212 L HN 0.561 nan 8.230 nan 0.000 0.474 213 I N -0.535 119.968 120.570 -0.110 0.000 2.406 213 I HA -0.004 4.165 4.170 -0.002 0.000 0.293 213 I C 0.962 177.067 176.117 -0.020 0.000 1.101 213 I CA 0.209 61.479 61.300 -0.051 0.000 1.334 213 I CB 0.421 38.368 38.000 -0.088 0.000 1.421 213 I HN 0.097 nan 8.210 nan 0.000 0.513 214 S N 6.577 122.285 115.700 0.013 0.000 2.414 214 S HA 0.249 4.717 4.470 -0.002 0.000 0.290 214 S C 1.325 175.950 174.600 0.042 0.000 1.160 214 S CA -0.609 57.608 58.200 0.028 0.000 1.069 214 S CB 0.087 63.304 63.200 0.028 0.000 1.012 214 S HN 0.498 nan 8.310 nan 0.000 0.510 215 I N 4.854 125.454 120.570 0.050 0.000 2.264 215 I HA -0.153 4.015 4.170 -0.002 0.000 0.248 215 I C 2.482 178.678 176.117 0.131 0.000 1.111 215 I CA 1.105 62.463 61.300 0.095 0.000 1.382 215 I CB -0.313 37.741 38.000 0.090 0.000 1.060 215 I HN 0.582 nan 8.210 nan 0.000 0.418 216 K N 1.604 122.019 120.400 0.025 0.000 2.097 216 K HA -0.173 4.146 4.320 -0.002 0.000 0.206 216 K C 2.249 178.885 176.600 0.060 0.000 1.049 216 K CA 1.444 57.708 56.287 -0.038 0.000 0.933 216 K CB -0.104 32.349 32.500 -0.078 0.000 0.717 216 K HN 0.366 nan 8.250 nan 0.000 0.442 217 A N 0.552 123.409 122.820 0.062 0.000 1.930 217 A HA -0.071 4.248 4.320 -0.002 0.000 0.217 217 A C 2.183 179.821 177.584 0.089 0.000 1.175 217 A CA 1.302 53.375 52.037 0.061 0.000 0.627 217 A CB -0.500 18.523 19.000 0.038 0.000 0.815 217 A HN 0.151 nan 8.150 nan 0.000 0.443 218 V N -0.952 119.029 119.914 0.111 0.000 2.282 218 V HA -0.293 3.825 4.120 -0.002 0.000 0.249 218 V C 2.258 178.424 176.094 0.121 0.000 1.057 218 V CA 2.218 64.577 62.300 0.099 0.000 1.032 218 V CB -1.076 30.802 31.823 0.092 0.000 0.645 218 V HN 0.524 nan 8.190 nan 0.000 0.447 219 F N 0.150 120.095 119.950 -0.009 0.000 2.027 219 F HA -0.246 4.279 4.527 -0.003 0.000 0.297 219 F C 2.299 178.089 175.800 -0.017 0.000 1.129 219 F CA 2.200 60.194 58.000 -0.009 0.000 1.195 219 F CB -0.666 38.329 39.000 -0.008 0.000 0.960 219 F HN 0.035 nan 8.300 nan 0.000 0.485 220 I N -0.459 120.231 120.570 0.200 0.000 2.185 220 I HA -0.335 3.833 4.170 -0.002 0.000 0.246 220 I C 2.674 178.805 176.117 0.024 0.000 1.088 220 I CA 1.658 63.007 61.300 0.082 0.000 1.347 220 I CB -1.551 36.470 38.000 0.036 0.000 1.041 220 I HN 0.285 nan 8.210 nan 0.000 0.415 221 G N 0.709 109.519 108.800 0.017 0.000 2.404 221 G HA2 -0.153 3.805 3.960 -0.002 0.000 0.215 221 G HA3 -0.153 3.805 3.960 -0.002 0.000 0.215 221 G C 1.734 176.617 174.900 -0.027 0.000 1.174 221 G CA 0.819 45.911 45.100 -0.014 0.000 0.780 221 G HN 0.247 nan 8.290 nan 0.000 0.537 222 V N 1.081 120.973 119.914 -0.037 0.000 2.343 222 V HA -0.159 3.960 4.120 -0.002 0.000 0.247 222 V C 2.732 178.788 176.094 -0.064 0.000 1.051 222 V CA 1.404 63.659 62.300 -0.075 0.000 1.036 222 V CB -0.409 31.331 31.823 -0.140 0.000 0.654 222 V HN 0.381 nan 8.190 nan 0.000 0.451 223 I N -0.727 119.818 120.570 -0.042 0.000 2.087 223 I HA -0.342 3.826 4.170 -0.002 0.000 0.240 223 I C 2.609 178.721 176.117 -0.008 0.000 1.054 223 I CA 1.764 63.056 61.300 -0.014 0.000 1.311 223 I CB -0.248 37.768 38.000 0.027 0.000 1.024 223 I HN 0.278 nan 8.210 nan 0.000 0.402 224 M N 0.226 119.819 119.600 -0.013 0.000 2.086 224 M HA -0.171 4.307 4.480 -0.002 0.000 0.261 224 M C 2.663 178.963 176.300 -0.000 0.000 1.067 224 M CA 2.270 57.562 55.300 -0.013 0.000 1.116 224 M CB -1.736 30.844 32.600 -0.032 0.000 1.348 224 M HN 0.395 nan 8.290 nan 0.000 0.407 225 S N -0.963 114.730 115.700 -0.011 0.000 2.423 225 S HA -0.090 4.379 4.470 -0.002 0.000 0.231 225 S C 1.894 176.512 174.600 0.030 0.000 1.014 225 S CA 1.598 59.796 58.200 -0.004 0.000 0.965 225 S CB -0.882 62.297 63.200 -0.035 0.000 0.785 225 S HN 0.464 nan 8.310 nan 0.000 0.495 226 T N 3.116 117.680 114.554 0.018 0.000 2.701 226 T HA 0.097 4.445 4.350 -0.002 0.000 0.263 226 T C 1.754 176.523 174.700 0.115 0.000 1.040 226 T CA 1.551 63.681 62.100 0.051 0.000 1.147 226 T CB -0.550 68.322 68.868 0.008 0.000 0.865 226 T HN 0.399 nan 8.240 nan 0.000 0.426 227 I N 0.991 121.604 120.570 0.073 0.000 2.151 227 I HA -0.233 3.936 4.170 -0.002 0.000 0.243 227 I C 2.580 178.765 176.117 0.114 0.000 1.080 227 I CA 1.137 62.483 61.300 0.077 0.000 1.339 227 I CB -0.424 37.600 38.000 0.041 0.000 1.039 227 I HN 0.188 nan 8.210 nan 0.000 0.409 228 M N -0.528 119.135 119.600 0.104 0.000 2.144 228 M HA -0.265 4.213 4.480 -0.002 0.000 0.260 228 M C 2.404 178.806 176.300 0.169 0.000 1.067 228 M CA 1.940 57.311 55.300 0.118 0.000 1.095 228 M CB -1.294 31.334 32.600 0.047 0.000 1.365 228 M HN 0.329 nan 8.290 nan 0.000 0.406 229 Y N 0.611 120.943 120.300 0.052 0.000 2.286 229 Y HA -0.047 4.502 4.550 -0.003 0.000 0.293 229 Y C 2.251 178.237 175.900 0.143 0.000 1.124 229 Y CA 1.298 59.438 58.100 0.067 0.000 1.178 229 Y CB 0.032 38.501 38.460 0.016 0.000 1.010 229 Y HN 0.049 nan 8.280 nan 0.000 0.536 230 R N 0.307 120.928 120.500 0.201 0.000 2.189 230 R HA -0.045 4.293 4.340 -0.002 0.000 0.218 230 R C 2.068 178.443 176.300 0.126 0.000 1.074 230 R CA 1.143 57.327 56.100 0.139 0.000 0.991 230 R CB -0.564 29.824 30.300 0.146 0.000 0.883 230 R HN 0.478 nan 8.270 nan 0.000 0.457 231 I N -0.399 120.267 120.570 0.159 0.000 2.439 231 I HA -0.204 3.965 4.170 -0.002 0.000 0.251 231 I C 1.317 177.521 176.117 0.145 0.000 1.139 231 I CA 1.246 62.629 61.300 0.139 0.000 1.438 231 I CB -0.036 38.075 38.000 0.184 0.000 1.085 231 I HN -0.026 nan 8.210 nan 0.000 0.427 232 F N -0.518 119.411 119.950 -0.034 0.000 2.622 232 F HA 0.150 4.676 4.527 -0.002 0.000 0.288 232 F C 1.584 177.254 175.800 -0.217 0.000 1.120 232 F CA 0.420 58.364 58.000 -0.093 0.000 1.423 232 F CB 0.051 38.979 39.000 -0.119 0.000 1.127 232 F HN -0.025 nan 8.300 nan 0.000 0.588 233 N N -0.472 118.101 118.700 -0.211 0.000 2.291 233 N HA 0.036 4.774 4.740 -0.002 0.000 0.244 233 N C -0.408 174.970 175.510 -0.219 0.000 1.216 233 N CA -0.049 52.786 53.050 -0.359 0.000 0.879 233 N CB -0.146 37.882 38.487 -0.766 0.000 1.167 233 N HN 0.391 nan 8.380 nan 0.000 0.515 234 H N 0.279 119.277 119.070 -0.119 0.000 2.929 234 H HA 0.098 4.652 4.556 -0.002 0.000 0.358 234 H C 0.507 175.816 175.328 -0.031 0.000 1.111 234 H CA 0.249 56.267 56.048 -0.050 0.000 1.409 234 H CB 0.624 30.362 29.762 -0.040 0.000 1.373 234 H HN -0.135 nan 8.280 nan 0.000 0.610 235 E N -0.982 119.259 120.200 0.068 0.000 3.799 235 E HA -0.177 4.172 4.350 -0.002 0.000 0.320 235 E C -0.765 175.825 176.600 -0.017 0.000 0.760 235 E CA 1.163 57.577 56.400 0.023 0.000 1.153 235 E CB -1.985 27.728 29.700 0.022 0.000 1.589 235 E HN 0.423 nan 8.360 nan 0.000 0.448 236 V N 0.115 120.012 119.914 -0.028 0.000 2.407 236 V HA 0.747 4.865 4.120 -0.002 0.000 0.291 236 V C 0.445 176.555 176.094 0.027 0.000 1.018 236 V CA -0.341 61.950 62.300 -0.015 0.000 0.842 236 V CB 1.780 33.578 31.823 -0.041 0.000 0.996 236 V HN 0.294 nan 8.190 nan 0.000 0.426 237 A N 3.940 126.775 122.820 0.025 0.000 2.286 237 A HA 0.760 5.079 4.320 -0.002 0.000 0.286 237 A C 0.875 178.462 177.584 0.004 0.000 1.097 237 A CA -0.432 51.622 52.037 0.029 0.000 0.821 237 A CB 0.715 19.722 19.000 0.011 0.000 1.076 237 A HN 0.839 nan 8.150 nan 0.000 0.490 238 L N 0.602 121.804 121.223 -0.035 0.000 2.044 238 L HA 0.074 4.412 4.340 -0.002 0.000 0.205 238 L C 0.069 176.854 176.870 -0.141 0.000 1.075 238 L CA 1.201 55.958 54.840 -0.137 0.000 0.747 238 L CB -0.232 41.636 42.059 -0.318 0.000 0.903 238 L HN 0.605 nan 8.230 nan 0.000 0.435 239 I N -1.189 119.312 120.570 -0.115 0.000 2.465 239 I HA 0.280 4.449 4.170 -0.002 0.000 0.291 239 I C -1.190 174.914 176.117 -0.023 0.000 1.014 239 I CA -0.648 60.623 61.300 -0.049 0.000 1.093 239 I CB 1.943 39.919 38.000 -0.039 0.000 1.267 239 I HN -0.189 nan 8.210 nan 0.000 0.431 240 D N 5.234 125.632 120.400 -0.003 0.000 2.471 240 D HA 0.427 5.066 4.640 -0.002 0.000 0.245 240 D C 0.106 176.406 176.300 0.001 0.000 1.116 240 D CA -0.334 53.665 54.000 -0.002 0.000 0.853 240 D CB 2.055 42.856 40.800 0.001 0.000 1.123 240 D HN 0.277 nan 8.370 nan 0.000 0.540 241 V N 2.128 122.041 119.914 -0.002 0.000 3.635 241 V HA 0.450 4.568 4.120 -0.002 0.000 0.266 241 V C 1.314 177.406 176.094 -0.004 0.000 1.316 241 V CA 0.286 62.585 62.300 -0.002 0.000 1.060 241 V CB -0.455 31.367 31.823 -0.001 0.000 0.820 241 V HN 0.835 nan 8.190 nan 0.000 0.447 242 G N 1.504 110.302 108.800 -0.004 0.000 2.860 242 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.553 242 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.553 242 G C -0.436 174.461 174.900 -0.004 0.000 1.439 242 G CA -0.075 45.023 45.100 -0.003 0.000 0.879 242 G HN 0.473 nan 8.290 nan 0.000 0.545 243 K N 0.139 120.538 120.400 -0.003 0.000 2.379 243 K HA 0.530 4.848 4.320 -0.002 0.000 0.284 243 K C 0.948 177.545 176.600 -0.005 0.000 1.044 243 K CA -0.300 55.985 56.287 -0.004 0.000 0.974 243 K CB 0.224 32.723 32.500 -0.001 0.000 0.962 243 K HN 0.465 nan 8.250 nan 0.000 0.474 244 L N 2.112 123.328 121.223 -0.010 0.000 2.472 244 L HA 0.367 4.706 4.340 -0.002 0.000 0.256 244 L C 0.549 177.413 176.870 -0.011 0.000 1.111 244 L CA -0.544 54.291 54.840 -0.009 0.000 0.800 244 L CB 1.306 43.355 42.059 -0.016 0.000 1.286 244 L HN 0.908 nan 8.230 nan 0.000 0.479 245 S N -0.748 114.950 115.700 -0.004 0.000 2.603 245 S HA 0.156 4.625 4.470 -0.002 0.000 0.268 245 S C -0.316 174.268 174.600 -0.026 0.000 1.317 245 S CA -0.806 57.392 58.200 -0.004 0.000 1.012 245 S CB 1.024 64.236 63.200 0.020 0.000 0.926 245 S HN 0.435 nan 8.310 nan 0.000 0.539 246 D N 0.796 121.179 120.400 -0.029 0.000 2.398 246 D HA 0.565 5.204 4.640 -0.002 0.000 0.247 246 D C -0.230 176.031 176.300 -0.064 0.000 1.227 246 D CA 0.010 53.978 54.000 -0.054 0.000 0.980 246 D CB 0.590 41.365 40.800 -0.042 0.000 1.106 246 D HN 0.848 nan 8.370 nan 0.000 0.493 247 A N 0.987 123.745 122.820 -0.103 0.000 2.285 247 A HA 0.577 4.895 4.320 -0.002 0.000 0.310 247 A C -2.397 175.133 177.584 -0.090 0.000 1.266 247 A CA -1.181 50.791 52.037 -0.107 0.000 0.832 247 A CB 0.408 19.279 19.000 -0.215 0.000 1.163 247 A HN 0.279 nan 8.150 nan 0.000 0.499 248 P HA 0.279 nan 4.420 nan 0.000 0.274 248 P C 0.981 178.228 177.300 -0.089 0.000 1.237 248 P CA -0.573 62.486 63.100 -0.068 0.000 0.793 248 P CB 0.598 32.263 31.700 -0.060 0.000 0.977 249 L N 0.684 121.866 121.223 -0.068 0.000 2.083 249 L HA -0.156 4.182 4.340 -0.002 0.000 0.209 249 L C 1.816 178.658 176.870 -0.046 0.000 1.083 249 L CA 1.520 56.331 54.840 -0.049 0.000 0.752 249 L CB -1.043 41.000 42.059 -0.025 0.000 0.899 249 L HN 0.487 nan 8.230 nan 0.000 0.433 250 N N -0.832 117.809 118.700 -0.099 0.000 2.609 250 N HA -0.119 4.619 4.740 -0.002 0.000 0.190 250 N C 1.174 176.511 175.510 -0.288 0.000 1.157 250 N CA 1.084 54.064 53.050 -0.118 0.000 0.918 250 N CB -0.562 37.829 38.487 -0.161 0.000 0.978 250 N HN 0.193 nan 8.380 nan 0.000 0.448 251 T N 0.460 114.818 114.554 -0.328 0.000 3.037 251 T HA 0.270 4.619 4.350 -0.002 0.000 0.252 251 T C 1.815 176.357 174.700 -0.263 0.000 1.073 251 T CA -0.292 61.551 62.100 -0.430 0.000 1.091 251 T CB 0.138 68.868 68.868 -0.231 0.000 0.935 251 T HN 0.080 nan 8.240 nan 0.000 0.488 252 L N 1.530 122.740 121.223 -0.022 0.000 2.089 252 L HA -0.154 4.185 4.340 -0.002 0.000 0.213 252 L C 2.806 179.757 176.870 0.135 0.000 1.079 252 L CA 1.608 56.519 54.840 0.118 0.000 0.758 252 L CB -0.609 41.494 42.059 0.074 0.000 0.891 252 L HN 0.588 nan 8.230 nan 0.000 0.433 253 W N 0.041 121.384 121.300 0.071 0.000 2.350 253 W HA -0.178 4.481 4.660 -0.002 0.000 0.289 253 W C 1.757 178.344 176.519 0.115 0.000 1.215 253 W CA 0.588 57.977 57.345 0.074 0.000 1.236 253 W CB -1.156 28.326 29.460 0.037 0.000 1.130 253 W HN 0.166 nan 8.180 nan 0.000 0.541 254 L N -0.047 120.732 121.223 -0.740 0.000 2.191 254 L HA -0.233 4.106 4.340 -0.002 0.000 0.212 254 L C 2.490 179.335 176.870 -0.041 0.000 1.103 254 L CA 1.634 56.181 54.840 -0.490 0.000 0.769 254 L CB -0.878 40.824 42.059 -0.595 0.000 0.908 254 L HN -0.082 nan 8.230 nan 0.000 0.438 255 Y N -1.219 119.109 120.300 0.048 0.000 2.420 255 Y HA -0.154 4.395 4.550 -0.002 0.000 0.292 255 Y C 2.221 178.105 175.900 -0.027 0.000 1.119 255 Y CA 0.374 58.478 58.100 0.007 0.000 1.229 255 Y CB -0.011 38.380 38.460 -0.113 0.000 1.026 255 Y HN 0.055 nan 8.280 nan 0.000 0.554 256 L N 0.043 121.358 121.223 0.154 0.000 2.027 256 L HA -0.153 4.186 4.340 -0.002 0.000 0.206 256 L C 2.051 178.974 176.870 0.089 0.000 1.074 256 L CA 1.572 56.483 54.840 0.118 0.000 0.745 256 L CB -0.521 41.636 42.059 0.163 0.000 0.898 256 L HN 0.190 nan 8.230 nan 0.000 0.433 257 I N -0.887 119.756 120.570 0.121 0.000 2.208 257 I HA -0.309 3.859 4.170 -0.002 0.000 0.245 257 I C 2.362 178.396 176.117 -0.139 0.000 1.097 257 I CA 1.410 62.766 61.300 0.094 0.000 1.363 257 I CB -0.253 37.909 38.000 0.270 0.000 1.051 257 I HN 0.355 nan 8.210 nan 0.000 0.413 258 L N 0.916 121.897 121.223 -0.404 0.000 2.083 258 L HA -0.068 4.271 4.340 -0.002 0.000 0.209 258 L C 2.297 179.076 176.870 -0.153 0.000 1.083 258 L CA 2.072 56.542 54.840 -0.615 0.000 0.752 258 L CB -1.084 40.514 42.059 -0.769 0.000 0.899 258 L HN 0.178 nan 8.230 nan 0.000 0.433 259 G N 0.019 108.771 108.800 -0.079 0.000 2.459 259 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.217 259 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.217 259 G C 1.602 176.530 174.900 0.047 0.000 1.183 259 G CA 1.340 46.429 45.100 -0.017 0.000 0.776 259 G HN 0.483 nan 8.290 nan 0.000 0.552 260 I N 0.612 121.204 120.570 0.037 0.000 2.163 260 I HA -0.199 3.970 4.170 -0.002 0.000 0.243 260 I C 2.712 178.865 176.117 0.060 0.000 1.085 260 I CA 0.962 62.297 61.300 0.059 0.000 1.347 260 I CB -0.269 37.773 38.000 0.070 0.000 1.044 260 I HN 0.142 nan 8.210 nan 0.000 0.408 261 I N -0.114 120.470 120.570 0.023 0.000 2.208 261 I HA -0.323 3.845 4.170 -0.002 0.000 0.245 261 I C 2.400 178.523 176.117 0.009 0.000 1.097 261 I CA 1.761 63.059 61.300 -0.005 0.000 1.363 261 I CB -0.308 37.635 38.000 -0.095 0.000 1.051 261 I HN 0.112 nan 8.210 nan 0.000 0.413 262 F N 0.843 120.742 119.950 -0.085 0.000 2.293 262 F HA -0.082 4.444 4.527 -0.002 0.000 0.300 262 F C 2.409 178.218 175.800 0.016 0.000 1.086 262 F CA 1.344 59.322 58.000 -0.037 0.000 1.375 262 F CB -0.776 38.167 39.000 -0.094 0.000 1.045 262 F HN 0.011 nan 8.300 nan 0.000 0.516 263 G N 0.880 109.777 108.800 0.162 0.000 2.433 263 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.216 263 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.216 263 G C 1.687 176.624 174.900 0.061 0.000 1.186 263 G CA 1.182 46.334 45.100 0.087 0.000 0.779 263 G HN 0.512 nan 8.290 nan 0.000 0.543 264 I N -3.084 117.527 120.570 0.068 0.000 2.439 264 I HA 0.187 4.355 4.170 -0.002 0.000 0.251 264 I C 2.437 178.566 176.117 0.020 0.000 1.139 264 I CA 0.980 62.307 61.300 0.045 0.000 1.438 264 I CB -0.266 37.769 38.000 0.058 0.000 1.085 264 I HN 0.068 nan 8.210 nan 0.000 0.427 265 F N 2.496 122.377 119.950 -0.116 0.000 2.367 265 F HA 0.258 4.783 4.527 -0.002 0.000 0.298 265 F C 2.320 178.020 175.800 -0.167 0.000 1.094 265 F CA 0.942 58.835 58.000 -0.179 0.000 1.409 265 F CB -0.369 38.488 39.000 -0.238 0.000 1.064 265 F HN 0.074 nan 8.300 nan 0.000 0.528 266 G N 1.345 110.150 108.800 0.009 0.000 2.529 266 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.219 266 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.219 266 G C -0.781 174.036 174.900 -0.138 0.000 1.177 266 G CA 1.125 46.208 45.100 -0.027 0.000 0.773 266 G HN 0.312 nan 8.290 nan 0.000 0.573 267 P HA 0.052 nan 4.420 nan 0.000 0.218 267 P C 1.933 179.029 177.300 -0.340 0.000 1.152 267 P CA 0.544 63.534 63.100 -0.184 0.000 0.826 267 P CB -0.059 31.565 31.700 -0.126 0.000 0.790 268 I N -1.994 118.270 120.570 -0.511 0.000 2.361 268 I HA -0.238 3.931 4.170 -0.002 0.000 0.251 268 I C 2.176 177.480 176.117 -1.356 0.000 1.133 268 I CA 1.336 62.110 61.300 -0.876 0.000 1.413 268 I CB -0.470 37.009 38.000 -0.869 0.000 1.073 268 I HN -0.139 nan 8.210 nan 0.000 0.424 269 F N 1.579 120.796 119.950 -1.223 0.000 2.234 269 F HA -0.114 4.411 4.527 -0.002 0.000 0.296 269 F C 2.126 177.679 175.800 -0.412 0.000 1.089 269 F CA 1.478 58.963 58.000 -0.858 0.000 1.343 269 F CB -0.446 38.175 39.000 -0.631 0.000 1.040 269 F HN 0.054 nan 8.300 nan 0.000 0.498 270 N N 0.321 118.856 118.700 -0.276 0.000 2.043 270 N HA -0.227 4.511 4.740 -0.002 0.000 0.193 270 N C 1.726 177.120 175.510 -0.193 0.000 1.037 270 N CA 1.571 54.506 53.050 -0.192 0.000 0.851 270 N CB -0.156 38.261 38.487 -0.116 0.000 1.027 270 N HN 0.290 nan 8.380 nan 0.000 0.422 271 K N 0.068 120.330 120.400 -0.229 0.000 2.074 271 K HA -0.167 4.151 4.320 -0.002 0.000 0.209 271 K C 1.779 178.404 176.600 0.041 0.000 1.048 271 K CA 1.272 57.495 56.287 -0.107 0.000 0.926 271 K CB -0.111 32.313 32.500 -0.127 0.000 0.713 271 K HN 0.354 nan 8.250 nan 0.000 0.444 272 W N 0.061 121.225 121.300 -0.227 0.000 2.443 272 W HA -0.022 4.637 4.660 -0.002 0.000 0.296 272 W C 2.131 178.487 176.519 -0.271 0.000 1.202 272 W CA -0.239 56.959 57.345 -0.245 0.000 1.312 272 W CB -1.238 28.051 29.460 -0.285 0.000 1.120 272 W HN -0.133 nan 8.180 nan 0.000 0.536 273 V N 0.872 120.676 119.914 -0.183 0.000 2.515 273 V HA -0.232 3.886 4.120 -0.002 0.000 0.250 273 V C 2.072 178.173 176.094 0.012 0.000 1.058 273 V CA 1.579 63.792 62.300 -0.146 0.000 1.064 273 V CB -0.380 31.281 31.823 -0.271 0.000 0.675 273 V HN 0.036 nan 8.190 nan 0.000 0.461 274 L N -0.198 121.026 121.223 0.002 0.000 2.044 274 L HA 0.057 4.395 4.340 -0.002 0.000 0.205 274 L C 2.637 179.518 176.870 0.018 0.000 1.075 274 L CA 1.579 56.436 54.840 0.028 0.000 0.747 274 L CB -1.121 40.949 42.059 0.019 0.000 0.903 274 L HN 0.436 nan 8.230 nan 0.000 0.435 275 G N -0.600 108.215 108.800 0.026 0.000 2.422 275 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.218 275 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.218 275 G C 1.531 176.426 174.900 -0.007 0.000 1.140 275 G CA 0.517 45.629 45.100 0.019 0.000 0.775 275 G HN 0.134 nan 8.290 nan 0.000 0.545 276 M N 0.409 120.005 119.600 -0.008 0.000 2.319 276 M HA 0.101 4.579 4.480 -0.002 0.000 0.265 276 M C 2.537 178.820 176.300 -0.027 0.000 1.068 276 M CA 0.963 56.246 55.300 -0.028 0.000 1.118 276 M CB -0.244 32.342 32.600 -0.022 0.000 1.395 276 M HN 0.255 nan 8.290 nan 0.000 0.435 277 Q N -0.303 119.487 119.800 -0.016 0.000 2.084 277 Q HA -0.192 4.146 4.340 -0.002 0.000 0.202 277 Q C 1.482 177.458 176.000 -0.040 0.000 0.978 277 Q CA 1.571 57.357 55.803 -0.029 0.000 0.844 277 Q CB -0.221 28.499 28.738 -0.030 0.000 0.898 277 Q HN 0.498 nan 8.270 nan 0.000 0.426 278 D N 0.846 121.226 120.400 -0.033 0.000 2.084 278 D HA -0.143 4.496 4.640 -0.002 0.000 0.196 278 D C 1.842 178.120 176.300 -0.037 0.000 0.985 278 D CA 0.759 54.746 54.000 -0.023 0.000 0.826 278 D CB -0.230 40.559 40.800 -0.017 0.000 0.978 278 D HN 0.120 nan 8.370 nan 0.000 0.456 279 L N 0.176 121.364 121.223 -0.059 0.000 2.201 279 L HA -0.055 4.283 4.340 -0.002 0.000 0.212 279 L C 2.010 178.795 176.870 -0.143 0.000 1.105 279 L CA 0.829 55.615 54.840 -0.089 0.000 0.775 279 L CB 0.035 42.045 42.059 -0.083 0.000 0.913 279 L HN 0.011 nan 8.230 nan 0.000 0.440 280 L N -1.474 119.659 121.223 -0.150 0.000 2.418 280 L HA -0.127 4.211 4.340 -0.002 0.000 0.218 280 L C 2.136 178.668 176.870 -0.562 0.000 1.125 280 L CA 0.264 54.950 54.840 -0.257 0.000 0.835 280 L CB -0.457 41.526 42.059 -0.127 0.000 0.953 280 L HN 0.320 nan 8.230 nan 0.000 0.454 281 H N 0.383 119.163 119.070 -0.483 0.000 2.524 281 H HA -0.027 4.528 4.556 -0.002 0.000 0.282 281 H C 2.220 177.238 175.328 -0.518 0.000 1.016 281 H CA 1.180 56.901 56.048 -0.545 0.000 1.270 281 H CB 0.215 29.852 29.762 -0.209 0.000 1.394 281 H HN 0.119 nan 8.280 nan 0.000 0.568 282 R N -1.075 119.196 120.500 -0.381 0.000 2.093 282 R HA -0.017 4.322 4.340 -0.002 0.000 0.224 282 R C 2.252 178.342 176.300 -0.350 0.000 1.101 282 R CA 1.004 56.921 56.100 -0.304 0.000 0.979 282 R CB -0.016 30.177 30.300 -0.178 0.000 0.877 282 R HN 0.129 nan 8.270 nan 0.000 0.441 283 V N 1.221 120.876 119.914 -0.432 0.000 2.332 283 V HA -0.277 3.841 4.120 -0.002 0.000 0.248 283 V C 1.933 177.847 176.094 -0.300 0.000 1.055 283 V CA 2.354 64.453 62.300 -0.335 0.000 1.038 283 V CB -0.555 31.093 31.823 -0.292 0.000 0.651 283 V HN 0.531 nan 8.190 nan 0.000 0.450 284 H N -1.525 117.378 119.070 -0.279 0.000 2.557 284 H HA 0.441 4.995 4.556 -0.002 0.000 0.281 284 H C 1.681 176.870 175.328 -0.232 0.000 0.990 284 H CA 0.546 56.451 56.048 -0.239 0.000 1.278 284 H CB -0.459 29.132 29.762 -0.285 0.000 1.451 284 H HN 0.328 nan 8.280 nan 0.000 0.516 285 G N 0.082 108.680 108.800 -0.337 0.000 2.198 285 G HA2 -0.088 3.870 3.960 -0.002 0.000 0.260 285 G HA3 -0.088 3.870 3.960 -0.002 0.000 0.260 285 G C 1.280 176.057 174.900 -0.204 0.000 1.025 285 G CA 0.887 45.791 45.100 -0.326 0.000 0.769 285 G HN 1.504 nan 8.290 nan 0.000 0.507 286 G N -1.209 107.538 108.800 -0.087 0.000 2.199 286 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.254 286 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.254 286 G C 0.273 175.357 174.900 0.306 0.000 0.982 286 G CA 0.795 46.041 45.100 0.243 0.000 0.632 286 G HN 1.774 nan 8.290 nan 0.000 0.529 287 N N 0.366 119.200 118.700 0.223 0.000 2.497 287 N HA 0.454 5.192 4.740 -0.002 0.000 0.268 287 N C 1.590 177.258 175.510 0.263 0.000 1.171 287 N CA 0.323 53.485 53.050 0.187 0.000 0.948 287 N CB 0.469 39.026 38.487 0.117 0.000 1.069 287 N HN 0.245 nan 8.380 nan 0.000 0.460 288 I N 2.358 123.030 120.570 0.170 0.000 2.226 288 I HA -0.271 3.897 4.170 -0.002 0.000 0.245 288 I C 1.159 177.373 176.117 0.163 0.000 1.100 288 I CA 1.376 62.758 61.300 0.135 0.000 1.374 288 I CB 0.033 38.075 38.000 0.070 0.000 1.057 288 I HN 0.640 nan 8.210 nan 0.000 0.413 289 T N -0.093 114.536 114.554 0.125 0.000 3.035 289 T HA -0.032 4.316 4.350 -0.002 0.000 0.259 289 T C 1.712 176.475 174.700 0.105 0.000 1.078 289 T CA 0.650 62.805 62.100 0.092 0.000 1.132 289 T CB -0.016 68.881 68.868 0.048 0.000 0.900 289 T HN 0.296 nan 8.240 nan 0.000 0.480 290 K N -0.032 120.447 120.400 0.131 0.000 2.366 290 K HA 0.019 4.338 4.320 -0.002 0.000 0.198 290 K C 1.768 178.479 176.600 0.186 0.000 1.044 290 K CA 0.333 56.694 56.287 0.124 0.000 0.973 290 K CB 0.093 32.653 32.500 0.100 0.000 0.767 290 K HN 0.322 nan 8.250 nan 0.000 0.475 291 W N 0.896 122.195 121.300 -0.000 0.000 2.519 291 W HA -0.073 4.585 4.660 -0.002 0.000 0.313 291 W C 1.684 178.107 176.519 -0.160 0.000 1.156 291 W CA 0.644 57.907 57.345 -0.136 0.000 1.394 291 W CB -0.610 28.677 29.460 -0.288 0.000 1.154 291 W HN -0.270 nan 8.180 nan 0.000 0.498 292 V N 1.543 121.588 119.914 0.217 0.000 2.324 292 V HA -0.317 3.801 4.120 -0.002 0.000 0.250 292 V C 2.425 178.501 176.094 -0.029 0.000 1.060 292 V CA 1.863 64.201 62.300 0.064 0.000 1.042 292 V CB -1.095 30.800 31.823 0.119 0.000 0.650 292 V HN 0.102 nan 8.190 nan 0.000 0.450 293 L N -1.334 119.901 121.223 0.021 0.000 2.291 293 L HA -0.097 4.242 4.340 -0.002 0.000 0.214 293 L C 2.298 179.162 176.870 -0.010 0.000 1.120 293 L CA 1.317 56.164 54.840 0.012 0.000 0.799 293 L CB -0.267 41.810 42.059 0.030 0.000 0.925 293 L HN 0.338 nan 8.230 nan 0.000 0.446 294 M N -1.252 118.331 119.600 -0.029 0.000 2.447 294 M HA -0.018 4.461 4.480 -0.002 0.000 0.264 294 M C 1.976 178.167 176.300 -0.183 0.000 1.095 294 M CA 1.231 56.502 55.300 -0.049 0.000 1.125 294 M CB -0.156 32.447 32.600 0.004 0.000 1.389 294 M HN 0.285 nan 8.290 nan 0.000 0.459 295 G N -0.414 108.099 108.800 -0.478 0.000 2.402 295 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.216 295 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.216 295 G C 1.365 176.035 174.900 -0.382 0.000 1.162 295 G CA 0.780 45.166 45.100 -1.190 0.000 0.777 295 G HN 0.572 nan 8.290 nan 0.000 0.539 296 G N 0.898 109.602 108.800 -0.160 0.000 2.443 296 G HA2 0.111 4.070 3.960 -0.002 0.000 0.219 296 G HA3 0.111 4.070 3.960 -0.002 0.000 0.219 296 G C 1.959 176.865 174.900 0.010 0.000 1.131 296 G CA 1.401 46.505 45.100 0.007 0.000 0.775 296 G HN 0.613 nan 8.290 nan 0.000 0.547 297 A N 0.675 123.507 122.820 0.020 0.000 1.898 297 A HA 0.098 4.417 4.320 -0.002 0.000 0.216 297 A C 2.361 179.933 177.584 -0.021 0.000 1.181 297 A CA 1.123 53.211 52.037 0.086 0.000 0.620 297 A CB -0.280 18.772 19.000 0.087 0.000 0.819 297 A HN 0.364 nan 8.150 nan 0.000 0.442 298 I N -0.552 120.003 120.570 -0.025 0.000 2.193 298 I HA -0.131 4.037 4.170 -0.002 0.000 0.240 298 I C 2.756 178.849 176.117 -0.039 0.000 1.084 298 I CA 1.031 62.331 61.300 -0.001 0.000 1.365 298 I CB -0.648 37.404 38.000 0.086 0.000 1.064 298 I HN 0.383 nan 8.210 nan 0.000 0.410 299 G N 0.559 109.358 108.800 -0.002 0.000 2.491 299 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.218 299 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.218 299 G C 1.734 176.528 174.900 -0.178 0.000 1.180 299 G CA 0.942 46.042 45.100 -0.000 0.000 0.774 299 G HN 0.501 nan 8.290 nan 0.000 0.562 300 G N 0.784 109.335 108.800 -0.415 0.000 2.440 300 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.218 300 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.218 300 G C 1.779 176.059 174.900 -1.033 0.000 1.154 300 G CA 1.139 45.637 45.100 -1.003 0.000 0.767 300 G HN 0.479 nan 8.290 nan 0.000 0.552 301 L N 0.475 121.259 121.223 -0.731 0.000 2.083 301 L HA -0.039 4.299 4.340 -0.002 0.000 0.209 301 L C 2.693 179.486 176.870 -0.128 0.000 1.083 301 L CA 1.659 56.321 54.840 -0.297 0.000 0.752 301 L CB -0.688 41.309 42.059 -0.104 0.000 0.899 301 L HN 0.250 nan 8.230 nan 0.000 0.433 302 C N -0.101 119.136 119.300 -0.105 0.000 2.440 302 C HA 0.032 4.491 4.460 -0.002 0.000 0.278 302 C C 2.724 177.716 174.990 0.002 0.000 1.295 302 C CA 0.609 59.616 59.018 -0.017 0.000 1.738 302 C CB -1.849 25.900 27.740 0.016 0.000 1.987 302 C HN 0.753 nan 8.230 nan 0.000 0.492 303 G N -0.085 108.690 108.800 -0.041 0.000 2.448 303 G HA2 -0.111 3.847 3.960 -0.002 0.000 0.218 303 G HA3 -0.111 3.847 3.960 -0.002 0.000 0.218 303 G C 1.547 176.476 174.900 0.047 0.000 1.135 303 G CA 0.520 45.625 45.100 0.008 0.000 0.784 303 G HN 0.501 nan 8.290 nan 0.000 0.543 304 L N -0.043 121.187 121.223 0.012 0.000 2.044 304 L HA 0.236 4.575 4.340 -0.002 0.000 0.205 304 L C 2.637 179.603 176.870 0.161 0.000 1.075 304 L CA 1.059 55.958 54.840 0.099 0.000 0.747 304 L CB -0.170 41.966 42.059 0.129 0.000 0.903 304 L HN 0.143 nan 8.230 nan 0.000 0.435 305 L N -0.399 120.894 121.223 0.117 0.000 2.141 305 L HA -0.087 4.251 4.340 -0.002 0.000 0.209 305 L C 2.130 179.093 176.870 0.155 0.000 1.094 305 L CA 0.998 55.919 54.840 0.135 0.000 0.763 305 L CB -0.982 41.131 42.059 0.090 0.000 0.908 305 L HN 0.442 nan 8.230 nan 0.000 0.437 306 G N -1.894 106.995 108.800 0.148 0.000 3.028 306 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.205 306 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.205 306 G C 0.845 175.887 174.900 0.236 0.000 1.182 306 G CA 0.213 45.407 45.100 0.157 0.000 0.860 306 G HN 0.347 nan 8.290 nan 0.000 0.507 307 F N -0.947 119.054 119.950 0.084 0.000 2.557 307 F HA 0.090 4.616 4.527 -0.002 0.000 0.300 307 F C 2.122 177.989 175.800 0.112 0.000 0.867 307 F CA 0.570 58.627 58.000 0.096 0.000 1.085 307 F CB 0.237 39.297 39.000 0.099 0.000 0.907 307 F HN 0.008 nan 8.300 nan 0.000 0.700 308 V N -0.719 119.383 119.914 0.314 0.000 2.719 308 V HA 0.489 4.608 4.120 -0.002 0.000 0.252 308 V C 0.619 176.802 176.094 0.149 0.000 1.065 308 V CA 1.145 63.589 62.300 0.240 0.000 1.086 308 V CB -0.486 31.490 31.823 0.255 0.000 0.700 308 V HN 0.435 nan 8.190 nan 0.000 0.467 309 A N -0.192 122.719 122.820 0.152 0.000 2.913 309 A HA 0.620 4.939 4.320 -0.002 0.000 0.284 309 A C -1.955 175.710 177.584 0.136 0.000 1.273 309 A CA -0.268 51.860 52.037 0.152 0.000 0.899 309 A CB 0.225 19.382 19.000 0.262 0.000 1.444 309 A HN 0.263 nan 8.150 nan 0.000 0.586 310 P HA -0.133 nan 4.420 nan 0.000 0.223 310 P C 1.586 178.939 177.300 0.089 0.000 1.144 310 P CA 1.722 64.878 63.100 0.093 0.000 0.783 310 P CB 0.284 32.029 31.700 0.075 0.000 0.771 311 A N -0.584 122.291 122.820 0.091 0.000 2.168 311 A HA -0.099 4.220 4.320 -0.002 0.000 0.215 311 A C 2.001 179.595 177.584 0.017 0.000 1.152 311 A CA 1.843 53.919 52.037 0.064 0.000 0.716 311 A CB -1.460 17.557 19.000 0.028 0.000 0.794 311 A HN 0.341 nan 8.150 nan 0.000 0.465 312 T N -3.530 111.033 114.554 0.015 0.000 3.065 312 T HA 0.218 4.566 4.350 -0.002 0.000 0.252 312 T C 0.998 175.700 174.700 0.003 0.000 1.099 312 T CA 0.705 62.778 62.100 -0.044 0.000 1.063 312 T CB -0.151 68.651 68.868 -0.110 0.000 0.948 312 T HN 0.340 nan 8.240 nan 0.000 0.506 313 S N -0.324 115.400 115.700 0.040 0.000 2.768 313 S HA 0.682 5.151 4.470 -0.002 0.000 0.300 313 S C 0.714 175.349 174.600 0.059 0.000 1.122 313 S CA 0.285 58.517 58.200 0.054 0.000 0.995 313 S CB 0.793 64.035 63.200 0.069 0.000 1.195 313 S HN 1.419 nan 8.310 nan 0.000 0.547 314 G N 0.276 109.116 108.800 0.066 0.000 2.796 314 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.226 314 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.226 314 G C 0.842 175.775 174.900 0.054 0.000 1.381 314 G CA 0.043 45.185 45.100 0.070 0.000 0.867 314 G HN 1.646 nan 8.290 nan 0.000 0.552 315 G N -1.117 107.718 108.800 0.057 0.000 2.469 315 G HA2 0.314 4.273 3.960 -0.002 0.000 0.219 315 G HA3 0.314 4.273 3.960 -0.002 0.000 0.219 315 G C 2.139 176.969 174.900 -0.116 0.000 1.150 315 G CA 2.466 47.566 45.100 0.000 0.000 0.763 315 G HN 2.800 nan 8.290 nan 0.000 0.561 316 G N -1.095 107.681 108.800 -0.040 0.000 2.238 316 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.217 316 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.217 316 G C 1.102 176.012 174.900 0.017 0.000 0.996 316 G CA 0.399 45.475 45.100 -0.040 0.000 0.632 316 G HN 0.427 nan 8.290 nan 0.000 0.503 317 F N 1.821 121.833 119.950 0.105 0.000 2.529 317 F HA -0.003 4.523 4.527 -0.002 0.000 0.297 317 F C 2.295 178.147 175.800 0.087 0.000 1.114 317 F CA 1.231 59.287 58.000 0.093 0.000 1.467 317 F CB 0.030 39.095 39.000 0.108 0.000 1.096 317 F HN 0.271 nan 8.300 nan 0.000 0.586 318 N N 0.446 119.299 118.700 0.256 0.000 2.392 318 N HA 0.001 4.740 4.740 -0.002 0.000 0.177 318 N C 1.714 177.331 175.510 0.180 0.000 1.066 318 N CA 0.760 53.925 53.050 0.191 0.000 0.895 318 N CB 0.179 38.762 38.487 0.160 0.000 0.988 318 N HN 0.377 nan 8.380 nan 0.000 0.457 319 L N -1.792 119.553 121.223 0.205 0.000 2.408 319 L HA 0.336 4.674 4.340 -0.002 0.000 0.215 319 L C 1.883 178.895 176.870 0.237 0.000 1.081 319 L CA 0.512 55.517 54.840 0.275 0.000 0.840 319 L CB -0.495 41.753 42.059 0.316 0.000 1.002 319 L HN -0.179 nan 8.230 nan 0.000 0.468 320 I N 0.950 121.634 120.570 0.190 0.000 2.091 320 I HA -0.191 3.977 4.170 -0.002 0.000 0.239 320 I C -0.154 176.022 176.117 0.098 0.000 1.061 320 I CA 1.835 63.226 61.300 0.152 0.000 1.317 320 I CB -1.560 36.543 38.000 0.170 0.000 1.031 320 I HN 0.245 nan 8.210 nan 0.000 0.401 321 P HA -0.191 nan 4.420 nan 0.000 0.215 321 P C 1.853 179.138 177.300 -0.024 0.000 1.157 321 P CA 1.772 64.889 63.100 0.029 0.000 0.874 321 P CB -0.072 31.646 31.700 0.031 0.000 0.790 322 I N -1.070 119.467 120.570 -0.055 0.000 2.315 322 I HA -0.222 3.946 4.170 -0.002 0.000 0.248 322 I C 2.332 178.207 176.117 -0.403 0.000 1.117 322 I CA 1.436 62.589 61.300 -0.246 0.000 1.404 322 I CB -0.751 37.069 38.000 -0.299 0.000 1.071 322 I HN -0.090 nan 8.210 nan 0.000 0.419 323 A N 0.510 123.242 122.820 -0.148 0.000 1.897 323 A HA -0.152 4.167 4.320 -0.002 0.000 0.215 323 A C 2.376 179.972 177.584 0.021 0.000 1.181 323 A CA 2.153 54.213 52.037 0.038 0.000 0.620 323 A CB -1.010 18.189 19.000 0.332 0.000 0.821 323 A HN 0.391 nan 8.150 nan 0.000 0.443 324 T N 0.467 115.033 114.554 0.020 0.000 2.867 324 T HA 0.037 4.386 4.350 -0.002 0.000 0.268 324 T C 2.011 176.714 174.700 0.005 0.000 1.057 324 T CA 1.235 63.353 62.100 0.029 0.000 1.136 324 T CB -0.355 68.531 68.868 0.029 0.000 0.874 324 T HN 0.548 nan 8.240 nan 0.000 0.466 325 A N 0.823 123.620 122.820 -0.038 0.000 2.216 325 A HA 0.436 4.754 4.320 -0.002 0.000 0.214 325 A C 1.932 179.488 177.584 -0.046 0.000 1.160 325 A CA 0.853 52.863 52.037 -0.045 0.000 0.725 325 A CB -1.063 17.894 19.000 -0.071 0.000 0.784 325 A HN 0.864 nan 8.150 nan 0.000 0.472 326 G N -0.527 108.244 108.800 -0.049 0.000 2.225 326 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.264 326 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.264 326 G C 0.360 175.221 174.900 -0.064 0.000 1.060 326 G CA 0.548 45.633 45.100 -0.025 0.000 0.833 326 G HN 0.663 nan 8.290 nan 0.000 0.498 327 N N -1.208 117.382 118.700 -0.184 0.000 2.416 327 N HA 0.181 4.919 4.740 -0.002 0.000 0.177 327 N C 0.490 175.899 175.510 -0.168 0.000 1.036 327 N CA 0.066 52.980 53.050 -0.228 0.000 0.901 327 N CB 0.092 38.363 38.487 -0.360 0.000 0.976 327 N HN 0.381 nan 8.380 nan 0.000 0.444 328 F N 1.289 121.256 119.950 0.029 0.000 2.382 328 F HA 0.197 4.723 4.527 -0.002 0.000 0.331 328 F C 1.289 177.103 175.800 0.023 0.000 1.121 328 F CA -1.670 56.350 58.000 0.033 0.000 1.183 328 F CB 0.537 39.567 39.000 0.049 0.000 1.207 328 F HN -0.134 nan 8.300 nan 0.000 0.555 329 S N 1.820 117.666 115.700 0.243 0.000 2.669 329 S HA 0.267 4.735 4.470 -0.002 0.000 0.270 329 S C 1.025 175.691 174.600 0.110 0.000 1.225 329 S CA -0.757 57.518 58.200 0.125 0.000 0.991 329 S CB 0.895 64.144 63.200 0.082 0.000 0.987 329 S HN 0.719 nan 8.310 nan 0.000 0.552 330 M N 2.156 121.794 119.600 0.063 0.000 2.108 330 M HA 0.069 4.548 4.480 -0.002 0.000 0.261 330 M C 1.921 178.254 176.300 0.055 0.000 1.066 330 M CA 2.327 57.655 55.300 0.047 0.000 1.107 330 M CB -1.487 31.124 32.600 0.018 0.000 1.356 330 M HN 0.931 nan 8.290 nan 0.000 0.406 331 G N -0.129 108.701 108.800 0.049 0.000 2.480 331 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.216 331 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.216 331 G C 1.471 176.418 174.900 0.078 0.000 1.200 331 G CA 1.343 46.474 45.100 0.053 0.000 0.782 331 G HN 0.492 nan 8.290 nan 0.000 0.554 332 M N 0.455 120.090 119.600 0.058 0.000 2.113 332 M HA -0.102 4.376 4.480 -0.002 0.000 0.255 332 M C 2.489 178.804 176.300 0.026 0.000 1.073 332 M CA 1.446 56.769 55.300 0.039 0.000 1.091 332 M CB -0.654 31.969 32.600 0.037 0.000 1.309 332 M HN 0.243 nan 8.290 nan 0.000 0.407 333 L N -1.620 119.614 121.223 0.019 0.000 1.990 333 L HA -0.278 4.061 4.340 -0.002 0.000 0.213 333 L C 2.266 179.183 176.870 0.078 0.000 1.072 333 L CA 1.499 56.346 54.840 0.010 0.000 0.755 333 L CB -1.099 40.998 42.059 0.062 0.000 0.889 333 L HN 0.180 nan 8.230 nan 0.000 0.432 334 V N -0.405 119.580 119.914 0.118 0.000 2.332 334 V HA -0.340 3.779 4.120 -0.002 0.000 0.248 334 V C 2.209 178.409 176.094 0.176 0.000 1.055 334 V CA 2.179 64.580 62.300 0.168 0.000 1.038 334 V CB -0.682 31.222 31.823 0.136 0.000 0.651 334 V HN 0.392 nan 8.190 nan 0.000 0.450 335 F N 0.665 120.627 119.950 0.021 0.000 2.075 335 F HA -0.196 4.329 4.527 -0.003 0.000 0.297 335 F C 2.151 177.948 175.800 -0.006 0.000 1.113 335 F CA 1.976 59.975 58.000 -0.002 0.000 1.218 335 F CB -0.216 38.769 39.000 -0.025 0.000 0.984 335 F HN 0.053 nan 8.300 nan 0.000 0.472 336 I N -0.538 119.989 120.570 -0.073 0.000 2.454 336 I HA -0.267 3.902 4.170 -0.002 0.000 0.254 336 I C 2.187 178.258 176.117 -0.077 0.000 1.156 336 I CA 0.832 62.017 61.300 -0.190 0.000 1.433 336 I CB -0.589 37.303 38.000 -0.181 0.000 1.082 336 I HN 0.251 nan 8.210 nan 0.000 0.432 337 F N 1.501 121.355 119.950 -0.160 0.000 2.053 337 F HA -0.130 4.396 4.527 -0.002 0.000 0.292 337 F C 2.347 178.088 175.800 -0.098 0.000 1.125 337 F CA 1.551 59.479 58.000 -0.119 0.000 1.193 337 F CB -0.776 38.160 39.000 -0.106 0.000 0.996 337 F HN -0.228 nan 8.300 nan 0.000 0.470 338 V N 0.899 120.638 119.914 -0.291 0.000 2.407 338 V HA -0.257 3.861 4.120 -0.002 0.000 0.248 338 V C 2.770 178.702 176.094 -0.271 0.000 1.055 338 V CA 1.707 63.796 62.300 -0.352 0.000 1.049 338 V CB -1.823 29.889 31.823 -0.185 0.000 0.662 338 V HN 0.478 nan 8.190 nan 0.000 0.455 339 A N -0.154 122.463 122.820 -0.339 0.000 1.933 339 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 339 A C 2.431 179.898 177.584 -0.195 0.000 1.175 339 A CA 1.639 53.466 52.037 -0.350 0.000 0.628 339 A CB -0.433 18.147 19.000 -0.699 0.000 0.814 339 A HN 0.489 nan 8.150 nan 0.000 0.444 340 R N -0.726 119.682 120.500 -0.153 0.000 2.073 340 R HA -0.029 4.309 4.340 -0.002 0.000 0.229 340 R C 2.079 178.394 176.300 0.025 0.000 1.120 340 R CA 1.192 57.269 56.100 -0.039 0.000 0.967 340 R CB -0.582 29.724 30.300 0.010 0.000 0.862 340 R HN 0.389 nan 8.270 nan 0.000 0.436 341 V N 1.976 121.875 119.914 -0.025 0.000 2.233 341 V HA -0.340 3.779 4.120 -0.002 0.000 0.252 341 V C 2.338 178.516 176.094 0.140 0.000 1.063 341 V CA 2.128 64.499 62.300 0.118 0.000 1.032 341 V CB -0.498 31.323 31.823 -0.004 0.000 0.645 341 V HN 0.273 nan 8.190 nan 0.000 0.446 342 I N 0.684 121.263 120.570 0.016 0.000 2.091 342 I HA -0.304 3.865 4.170 -0.002 0.000 0.239 342 I C 2.744 178.884 176.117 0.039 0.000 1.061 342 I CA 2.403 63.703 61.300 -0.001 0.000 1.317 342 I CB -0.791 37.177 38.000 -0.053 0.000 1.031 342 I HN 0.577 nan 8.210 nan 0.000 0.401 343 T N -2.923 111.653 114.554 0.036 0.000 2.904 343 T HA -0.101 4.248 4.350 -0.002 0.000 0.267 343 T C 1.783 176.552 174.700 0.115 0.000 1.059 343 T CA 1.547 63.682 62.100 0.060 0.000 1.137 343 T CB -0.793 68.096 68.868 0.035 0.000 0.879 343 T HN 0.245 nan 8.240 nan 0.000 0.467 344 T N 2.656 117.301 114.554 0.151 0.000 2.652 344 T HA 0.040 4.389 4.350 -0.002 0.000 0.267 344 T C 1.881 176.737 174.700 0.259 0.000 1.039 344 T CA 1.393 63.630 62.100 0.228 0.000 1.153 344 T CB -0.603 68.453 68.868 0.314 0.000 0.863 344 T HN 0.270 nan 8.240 nan 0.000 0.428 345 L N 0.096 121.449 121.223 0.217 0.000 1.956 345 L HA -0.137 4.202 4.340 -0.002 0.000 0.216 345 L C 2.515 179.472 176.870 0.145 0.000 1.073 345 L CA 1.171 56.098 54.840 0.145 0.000 0.762 345 L CB -0.755 41.343 42.059 0.064 0.000 0.889 345 L HN 0.162 nan 8.230 nan 0.000 0.433 346 L N -0.789 120.499 121.223 0.109 0.000 2.010 346 L HA -0.360 3.978 4.340 -0.002 0.000 0.219 346 L C 2.611 179.575 176.870 0.156 0.000 1.077 346 L CA 2.023 56.926 54.840 0.104 0.000 0.773 346 L CB -0.692 41.415 42.059 0.081 0.000 0.892 346 L HN 0.422 nan 8.230 nan 0.000 0.436 347 C N -2.235 117.176 119.300 0.185 0.000 2.486 347 C HA -0.101 4.357 4.460 -0.002 0.000 0.279 347 C C 2.596 177.731 174.990 0.241 0.000 1.302 347 C CA 0.277 59.426 59.018 0.218 0.000 1.720 347 C CB -0.818 27.042 27.740 0.200 0.000 2.030 347 C HN 0.604 nan 8.230 nan 0.000 0.490 348 F N 1.340 121.374 119.950 0.140 0.000 2.179 348 F HA -0.016 4.509 4.527 -0.002 0.000 0.292 348 F C 2.498 178.381 175.800 0.138 0.000 1.089 348 F CA 1.767 59.850 58.000 0.138 0.000 1.295 348 F CB -0.638 38.452 39.000 0.151 0.000 1.041 348 F HN 0.004 nan 8.300 nan 0.000 0.487 349 S N -0.037 115.688 115.700 0.042 0.000 2.400 349 S HA -0.193 4.276 4.470 -0.002 0.000 0.232 349 S C 2.028 176.602 174.600 -0.044 0.000 1.025 349 S CA 1.381 59.547 58.200 -0.058 0.000 0.993 349 S CB -0.741 62.490 63.200 0.051 0.000 0.808 349 S HN 0.593 nan 8.310 nan 0.000 0.478 350 S N 0.633 116.375 115.700 0.071 0.000 2.603 350 S HA 0.205 4.673 4.470 -0.002 0.000 0.229 350 S C 1.420 176.214 174.600 0.324 0.000 0.972 350 S CA 0.709 59.045 58.200 0.227 0.000 0.935 350 S CB -0.648 62.759 63.200 0.345 0.000 0.769 350 S HN 0.761 nan 8.310 nan 0.000 0.536 351 G N 0.755 109.575 108.800 0.033 0.000 2.203 351 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.263 351 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.263 351 G C 0.282 175.137 174.900 -0.076 0.000 1.012 351 G CA 0.082 45.166 45.100 -0.027 0.000 0.749 351 G HN 1.334 nan 8.290 nan 0.000 0.512 352 A N 0.584 123.315 122.820 -0.147 0.000 2.445 352 A HA 0.623 4.941 4.320 -0.002 0.000 0.242 352 A C -1.129 176.345 177.584 -0.182 0.000 1.075 352 A CA -0.520 51.263 52.037 -0.424 0.000 0.777 352 A CB 0.371 19.164 19.000 -0.344 0.000 1.013 352 A HN 0.294 nan 8.150 nan 0.000 0.493 353 P HA 0.433 nan 4.420 nan 0.000 0.271 353 P C 0.113 177.445 177.300 0.053 0.000 1.226 353 P CA 0.818 63.894 63.100 -0.040 0.000 0.765 353 P CB 0.788 32.466 31.700 -0.036 0.000 0.835 354 G N 1.629 110.490 108.800 0.102 0.000 2.306 354 G HA2 0.384 4.342 3.960 -0.002 0.000 0.340 354 G HA3 0.384 4.342 3.960 -0.002 0.000 0.340 354 G C -0.523 174.518 174.900 0.236 0.000 1.630 354 G CA -0.443 44.748 45.100 0.152 0.000 0.937 354 G HN 0.584 nan 8.290 nan 0.000 0.693 355 G N -0.726 108.183 108.800 0.181 0.000 2.507 355 G HA2 0.557 4.516 3.960 -0.002 0.000 0.271 355 G HA3 0.557 4.516 3.960 -0.002 0.000 0.271 355 G C 0.923 175.933 174.900 0.184 0.000 1.189 355 G CA -0.110 45.113 45.100 0.206 0.000 0.859 355 G HN 1.247 nan 8.290 nan 0.000 0.542 356 I N 0.664 121.270 120.570 0.060 0.000 3.860 356 I HA 0.205 4.374 4.170 -0.002 0.000 0.319 356 I C 1.697 177.840 176.117 0.043 0.000 1.279 356 I CA -0.385 60.877 61.300 -0.064 0.000 1.220 356 I CB -0.046 37.661 38.000 -0.487 0.000 1.027 356 I HN 0.573 nan 8.210 nan 0.000 0.428 357 F N 1.589 121.555 119.950 0.025 0.000 2.011 357 F HA -0.353 4.172 4.527 -0.003 0.000 0.296 357 F C 2.582 178.404 175.800 0.037 0.000 1.144 357 F CA 2.590 60.622 58.000 0.055 0.000 1.185 357 F CB -0.564 38.533 39.000 0.163 0.000 0.961 357 F HN 0.159 nan 8.300 nan 0.000 0.485 358 A N 0.043 123.079 122.820 0.361 0.000 1.865 358 A HA -0.178 4.140 4.320 -0.002 0.000 0.217 358 A C -0.257 177.250 177.584 -0.128 0.000 1.191 358 A CA 2.151 54.237 52.037 0.082 0.000 0.623 358 A CB -2.231 16.774 19.000 0.008 0.000 0.826 358 A HN 0.322 nan 8.150 nan 0.000 0.444 359 P HA -0.144 nan 4.420 nan 0.000 0.221 359 P C 1.499 178.761 177.300 -0.063 0.000 1.145 359 P CA 1.263 64.331 63.100 -0.054 0.000 0.795 359 P CB -0.178 31.542 31.700 0.032 0.000 0.775 360 M N -2.009 117.538 119.600 -0.088 0.000 2.254 360 M HA -0.064 4.415 4.480 -0.002 0.000 0.265 360 M C 1.905 178.137 176.300 -0.113 0.000 1.066 360 M CA 1.362 56.576 55.300 -0.144 0.000 1.123 360 M CB -0.642 31.831 32.600 -0.213 0.000 1.388 360 M HN -0.043 nan 8.290 nan 0.000 0.425 361 L N -0.102 121.053 121.223 -0.112 0.000 1.976 361 L HA -0.167 4.171 4.340 -0.002 0.000 0.209 361 L C 2.876 179.717 176.870 -0.049 0.000 1.071 361 L CA 1.429 56.218 54.840 -0.086 0.000 0.746 361 L CB -1.035 40.981 42.059 -0.072 0.000 0.890 361 L HN 0.268 nan 8.230 nan 0.000 0.432 362 A N 0.153 122.932 122.820 -0.069 0.000 1.892 362 A HA -0.229 4.089 4.320 -0.002 0.000 0.218 362 A C 2.285 179.874 177.584 0.008 0.000 1.188 362 A CA 1.867 53.890 52.037 -0.023 0.000 0.631 362 A CB -0.940 18.029 19.000 -0.052 0.000 0.822 362 A HN 0.372 nan 8.150 nan 0.000 0.447 363 L N -0.872 120.353 121.223 0.004 0.000 2.046 363 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 363 L C 2.807 179.661 176.870 -0.027 0.000 1.077 363 L CA 1.207 56.072 54.840 0.042 0.000 0.747 363 L CB -0.634 41.442 42.059 0.029 0.000 0.896 363 L HN 0.506 nan 8.230 nan 0.000 0.432 364 G N -1.465 107.362 108.800 0.044 0.000 2.403 364 G HA2 -0.185 3.773 3.960 -0.002 0.000 0.216 364 G HA3 -0.185 3.773 3.960 -0.002 0.000 0.216 364 G C 1.563 176.516 174.900 0.088 0.000 1.154 364 G CA 1.056 46.276 45.100 0.200 0.000 0.784 364 G HN 0.272 nan 8.290 nan 0.000 0.538 365 T N 1.163 115.731 114.554 0.024 0.000 2.674 365 T HA -0.131 4.217 4.350 -0.002 0.000 0.265 365 T C 2.589 177.310 174.700 0.034 0.000 1.039 365 T CA 1.428 63.549 62.100 0.035 0.000 1.150 365 T CB -0.344 68.557 68.868 0.056 0.000 0.864 365 T HN 0.067 nan 8.240 nan 0.000 0.427 366 V N 1.446 121.358 119.914 -0.003 0.000 2.407 366 V HA -0.102 4.016 4.120 -0.002 0.000 0.248 366 V C 2.383 178.370 176.094 -0.179 0.000 1.055 366 V CA 1.176 63.451 62.300 -0.041 0.000 1.049 366 V CB -0.714 31.084 31.823 -0.041 0.000 0.662 366 V HN 0.281 nan 8.190 nan 0.000 0.455 367 L N 1.338 122.365 121.223 -0.327 0.000 2.072 367 L HA 0.117 4.456 4.340 -0.002 0.000 0.205 367 L C 2.393 179.237 176.870 -0.042 0.000 1.079 367 L CA 2.222 56.815 54.840 -0.412 0.000 0.752 367 L CB -1.429 40.209 42.059 -0.703 0.000 0.906 367 L HN 0.259 nan 8.230 nan 0.000 0.436 368 G N -1.550 107.306 108.800 0.094 0.000 2.459 368 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.217 368 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.217 368 G C 1.436 176.453 174.900 0.194 0.000 1.183 368 G CA 1.387 46.593 45.100 0.177 0.000 0.776 368 G HN 0.410 nan 8.290 nan 0.000 0.552 369 T N 1.861 116.490 114.554 0.125 0.000 2.665 369 T HA -0.137 4.212 4.350 -0.002 0.000 0.268 369 T C 2.790 177.527 174.700 0.061 0.000 1.035 369 T CA 2.012 64.178 62.100 0.110 0.000 1.151 369 T CB -0.571 68.366 68.868 0.114 0.000 0.862 369 T HN 0.426 nan 8.240 nan 0.000 0.438 370 A N 0.915 123.755 122.820 0.034 0.000 1.908 370 A HA -0.094 4.224 4.320 -0.002 0.000 0.218 370 A C 2.050 179.628 177.584 -0.011 0.000 1.181 370 A CA 1.701 53.737 52.037 -0.000 0.000 0.627 370 A CB -1.016 17.959 19.000 -0.043 0.000 0.818 370 A HN 0.491 nan 8.150 nan 0.000 0.445 371 F N 1.021 120.889 119.950 -0.137 0.000 2.146 371 F HA 0.037 4.563 4.527 -0.003 0.000 0.298 371 F C 2.330 177.883 175.800 -0.413 0.000 1.096 371 F CA 1.288 59.160 58.000 -0.214 0.000 1.275 371 F CB -0.764 38.146 39.000 -0.151 0.000 1.008 371 F HN 0.206 nan 8.300 nan 0.000 0.480 372 G N 0.546 109.142 108.800 -0.340 0.000 2.491 372 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.218 372 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.218 372 G C 1.710 176.348 174.900 -0.438 0.000 1.180 372 G CA 1.223 45.983 45.100 -0.567 0.000 0.774 372 G HN 0.395 nan 8.290 nan 0.000 0.562 373 M N -0.107 119.358 119.600 -0.226 0.000 2.159 373 M HA -0.065 4.413 4.480 -0.002 0.000 0.263 373 M C 2.710 178.873 176.300 -0.228 0.000 1.063 373 M CA 0.854 56.054 55.300 -0.165 0.000 1.110 373 M CB -0.279 32.275 32.600 -0.078 0.000 1.374 373 M HN 0.127 nan 8.290 nan 0.000 0.411 374 V N 0.355 120.093 119.914 -0.293 0.000 2.332 374 V HA -0.283 3.836 4.120 -0.002 0.000 0.248 374 V C 2.586 178.439 176.094 -0.401 0.000 1.055 374 V CA 2.108 64.219 62.300 -0.314 0.000 1.038 374 V CB -1.256 30.378 31.823 -0.316 0.000 0.651 374 V HN 0.540 nan 8.190 nan 0.000 0.450 375 A N -0.463 122.003 122.820 -0.590 0.000 1.930 375 A HA -0.116 4.202 4.320 -0.002 0.000 0.217 375 A C 2.390 179.822 177.584 -0.255 0.000 1.175 375 A CA 1.708 53.445 52.037 -0.499 0.000 0.627 375 A CB -0.592 17.839 19.000 -0.949 0.000 0.815 375 A HN 0.323 nan 8.150 nan 0.000 0.443 376 V N 1.158 120.923 119.914 -0.248 0.000 2.282 376 V HA -0.322 3.796 4.120 -0.002 0.000 0.249 376 V C 2.556 178.568 176.094 -0.135 0.000 1.057 376 V CA 2.537 64.762 62.300 -0.125 0.000 1.032 376 V CB -0.844 30.924 31.823 -0.092 0.000 0.645 376 V HN 0.939 nan 8.190 nan 0.000 0.447 377 E N -0.626 119.466 120.200 -0.179 0.000 2.400 377 E HA -0.024 4.325 4.350 -0.002 0.000 0.195 377 E C 2.146 178.583 176.600 -0.271 0.000 1.012 377 E CA 0.404 56.694 56.400 -0.183 0.000 0.875 377 E CB -0.178 29.433 29.700 -0.147 0.000 0.859 377 E HN 0.515 nan 8.360 nan 0.000 0.498 378 L N -0.062 120.928 121.223 -0.388 0.000 2.056 378 L HA 0.014 4.352 4.340 -0.002 0.000 0.207 378 L C 0.372 176.660 176.870 -0.969 0.000 1.078 378 L CA 1.031 55.442 54.840 -0.715 0.000 0.749 378 L CB 0.178 41.688 42.059 -0.915 0.000 0.901 378 L HN 0.137 nan 8.230 nan 0.000 0.433 379 F N -0.845 118.965 119.950 -0.233 0.000 2.622 379 F HA 0.292 4.818 4.527 -0.002 0.000 0.338 379 F C -1.605 174.032 175.800 -0.272 0.000 1.334 379 F CA -1.556 56.248 58.000 -0.326 0.000 1.179 379 F CB 0.403 39.096 39.000 -0.510 0.000 1.471 379 F HN -0.136 nan 8.300 nan 0.000 0.576 380 P HA -0.208 nan 4.420 nan 0.000 0.225 380 P C 1.156 178.288 177.300 -0.279 0.000 1.148 380 P CA 1.216 64.215 63.100 -0.169 0.000 0.779 380 P CB 0.268 31.874 31.700 -0.156 0.000 0.780 381 Q N -0.852 118.841 119.800 -0.178 0.000 2.432 381 Q HA -0.106 4.232 4.340 -0.002 0.000 0.205 381 Q C 1.494 177.610 176.000 0.193 0.000 0.945 381 Q CA 0.959 56.708 55.803 -0.091 0.000 0.924 381 Q CB -1.001 27.746 28.738 0.014 0.000 1.016 381 Q HN 0.419 nan 8.270 nan 0.000 0.503 382 Y N 0.481 120.821 120.300 0.066 0.000 2.490 382 Y HA 0.045 4.593 4.550 -0.002 0.000 0.281 382 Y C -0.248 175.765 175.900 0.188 0.000 1.174 382 Y CA -0.352 57.828 58.100 0.133 0.000 1.295 382 Y CB -0.081 38.427 38.460 0.081 0.000 1.062 382 Y HN 0.280 nan 8.280 nan 0.000 0.522 383 H N -0.051 119.146 119.070 0.212 0.000 2.604 383 H HA -0.173 4.382 4.556 -0.002 0.000 0.321 383 H C -0.371 175.039 175.328 0.136 0.000 1.132 383 H CA 0.104 56.232 56.048 0.134 0.000 1.129 383 H CB -2.003 27.820 29.762 0.101 0.000 1.526 383 H HN 0.299 nan 8.280 nan 0.000 0.415 384 L N 0.424 121.773 121.223 0.209 0.000 2.439 384 L HA 0.168 4.507 4.340 -0.002 0.000 0.269 384 L C 1.002 177.982 176.870 0.183 0.000 1.179 384 L CA 0.371 55.352 54.840 0.235 0.000 0.828 384 L CB 0.763 42.987 42.059 0.276 0.000 1.106 384 L HN 0.444 nan 8.230 nan 0.000 0.467 385 E N 1.002 121.323 120.200 0.201 0.000 2.145 385 E HA 0.344 4.693 4.350 -0.002 0.000 0.270 385 E C 0.324 177.068 176.600 0.240 0.000 0.906 385 E CA -0.343 56.152 56.400 0.158 0.000 0.761 385 E CB 1.818 31.582 29.700 0.107 0.000 1.116 385 E HN 0.697 nan 8.360 nan 0.000 0.408 386 A N 3.677 126.607 122.820 0.183 0.000 1.933 386 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 386 A C 1.916 179.652 177.584 0.253 0.000 1.175 386 A CA 1.716 53.880 52.037 0.212 0.000 0.628 386 A CB -0.752 18.297 19.000 0.080 0.000 0.814 386 A HN 0.792 nan 8.150 nan 0.000 0.444 387 G N -0.346 108.547 108.800 0.154 0.000 2.479 387 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.220 387 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.220 387 G C 1.671 176.632 174.900 0.102 0.000 1.115 387 G CA 2.041 47.207 45.100 0.109 0.000 0.757 387 G HN 0.683 nan 8.290 nan 0.000 0.560 388 T N -0.909 113.710 114.554 0.109 0.000 2.701 388 T HA -0.076 4.273 4.350 -0.002 0.000 0.263 388 T C 2.086 176.819 174.700 0.054 0.000 1.040 388 T CA 1.107 63.212 62.100 0.008 0.000 1.147 388 T CB -0.560 68.262 68.868 -0.076 0.000 0.865 388 T HN 0.162 nan 8.240 nan 0.000 0.426 389 F N 2.486 122.561 119.950 0.209 0.000 2.202 389 F HA 0.151 4.676 4.527 -0.002 0.000 0.301 389 F C 3.014 178.887 175.800 0.122 0.000 1.082 389 F CA 0.695 58.836 58.000 0.235 0.000 1.313 389 F CB -0.908 38.196 39.000 0.173 0.000 1.024 389 F HN 0.268 nan 8.300 nan 0.000 0.495 390 A N 0.295 123.268 122.820 0.256 0.000 1.908 390 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 390 A C 2.238 179.850 177.584 0.047 0.000 1.181 390 A CA 1.763 53.879 52.037 0.131 0.000 0.627 390 A CB -1.032 18.033 19.000 0.109 0.000 0.818 390 A HN 0.422 nan 8.150 nan 0.000 0.445 391 I N -0.741 119.842 120.570 0.022 0.000 2.500 391 I HA -0.171 3.998 4.170 -0.002 0.000 0.252 391 I C 2.879 178.934 176.117 -0.104 0.000 1.142 391 I CA 0.760 62.031 61.300 -0.048 0.000 1.451 391 I CB -0.158 37.803 38.000 -0.065 0.000 1.093 391 I HN 0.354 nan 8.210 nan 0.000 0.430 392 A N 0.553 123.320 122.820 -0.088 0.000 1.902 392 A HA -0.124 4.194 4.320 -0.002 0.000 0.217 392 A C 2.336 179.790 177.584 -0.218 0.000 1.181 392 A CA 1.894 53.849 52.037 -0.138 0.000 0.623 392 A CB -1.279 17.727 19.000 0.010 0.000 0.818 392 A HN 0.445 nan 8.150 nan 0.000 0.443 393 G N -1.393 107.283 108.800 -0.206 0.000 2.712 393 G HA2 0.009 3.968 3.960 -0.002 0.000 0.212 393 G HA3 0.009 3.968 3.960 -0.002 0.000 0.212 393 G C 1.449 176.093 174.900 -0.426 0.000 1.142 393 G CA 0.750 45.553 45.100 -0.494 0.000 0.789 393 G HN 0.466 nan 8.290 nan 0.000 0.535 394 M N 0.920 120.394 119.600 -0.211 0.000 2.080 394 M HA -0.011 4.467 4.480 -0.002 0.000 0.260 394 M C 2.233 178.427 176.300 -0.178 0.000 1.068 394 M CA 1.979 57.197 55.300 -0.137 0.000 1.109 394 M CB -0.092 32.455 32.600 -0.088 0.000 1.342 394 M HN 0.184 nan 8.290 nan 0.000 0.405 395 G N -1.549 107.120 108.800 -0.219 0.000 3.189 395 G HA2 0.335 4.294 3.960 -0.002 0.000 0.225 395 G HA3 0.335 4.294 3.960 -0.002 0.000 0.225 395 G C 1.173 175.918 174.900 -0.259 0.000 1.159 395 G CA 0.480 45.454 45.100 -0.210 0.000 0.763 395 G HN 0.587 nan 8.290 nan 0.000 0.549 396 A N 0.461 123.029 122.820 -0.421 0.000 1.929 396 A HA 0.160 4.478 4.320 -0.002 0.000 0.216 396 A C 2.106 179.579 177.584 -0.185 0.000 1.176 396 A CA 0.630 52.348 52.037 -0.532 0.000 0.628 396 A CB -0.247 17.962 19.000 -1.318 0.000 0.816 396 A HN 0.343 nan 8.150 nan 0.000 0.444 397 L N -0.219 121.008 121.223 0.005 0.000 2.217 397 L HA -0.021 4.318 4.340 -0.002 0.000 0.211 397 L C 2.164 178.992 176.870 -0.070 0.000 1.107 397 L CA 1.177 56.116 54.840 0.165 0.000 0.783 397 L CB -0.575 41.583 42.059 0.165 0.000 0.919 397 L HN 0.422 nan 8.230 nan 0.000 0.442 398 L N -0.525 120.591 121.223 -0.177 0.000 2.093 398 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 398 L C 2.609 179.370 176.870 -0.181 0.000 1.085 398 L CA 1.038 55.710 54.840 -0.280 0.000 0.755 398 L CB -0.585 41.256 42.059 -0.364 0.000 0.904 398 L HN 0.235 nan 8.230 nan 0.000 0.435 399 A N -0.574 122.168 122.820 -0.129 0.000 2.119 399 A HA 0.123 4.442 4.320 -0.002 0.000 0.216 399 A C 2.219 179.768 177.584 -0.060 0.000 1.152 399 A CA 1.395 53.377 52.037 -0.091 0.000 0.708 399 A CB -0.234 18.704 19.000 -0.104 0.000 0.805 399 A HN 0.401 nan 8.150 nan 0.000 0.460 400 A N -2.052 120.749 122.820 -0.032 0.000 2.070 400 A HA 0.335 4.654 4.320 -0.002 0.000 0.202 400 A C 2.176 179.744 177.584 -0.026 0.000 1.277 400 A CA 1.210 53.246 52.037 -0.000 0.000 0.872 400 A CB -0.148 18.906 19.000 0.091 0.000 0.933 400 A HN 0.320 nan 8.150 nan 0.000 0.475 401 S N -0.318 115.354 115.700 -0.047 0.000 2.384 401 S HA 0.049 4.518 4.470 -0.002 0.000 0.217 401 S C 1.805 176.331 174.600 -0.124 0.000 1.041 401 S CA 1.080 59.241 58.200 -0.065 0.000 0.948 401 S CB -0.230 62.953 63.200 -0.029 0.000 0.872 401 S HN 0.635 nan 8.310 nan 0.000 0.512 402 I N 0.441 120.891 120.570 -0.200 0.000 3.419 402 I HA 0.189 4.357 4.170 -0.002 0.000 0.286 402 I C -0.202 175.865 176.117 -0.083 0.000 1.268 402 I CA 0.438 61.602 61.300 -0.227 0.000 1.414 402 I CB 0.048 37.786 38.000 -0.436 0.000 1.074 402 I HN 0.026 nan 8.210 nan 0.000 0.457 403 R N 0.766 121.221 120.500 -0.074 0.000 3.336 403 R HA -0.166 4.172 4.340 -0.002 0.000 0.260 403 R C 0.001 176.300 176.300 -0.002 0.000 1.032 403 R CA 0.800 56.877 56.100 -0.038 0.000 0.693 403 R CB -2.775 27.507 30.300 -0.029 0.000 1.134 403 R HN 0.590 nan 8.270 nan 0.000 0.433 404 A N 0.375 123.203 122.820 0.012 0.000 3.165 404 A HA 0.463 4.781 4.320 -0.002 0.000 0.331 404 A C -1.035 176.571 177.584 0.036 0.000 1.034 404 A CA -1.092 50.992 52.037 0.078 0.000 0.906 404 A CB 0.727 19.874 19.000 0.244 0.000 1.054 404 A HN -0.004 nan 8.150 nan 0.000 0.484 405 P HA -0.174 nan 4.420 nan 0.000 0.215 405 P C 1.604 178.893 177.300 -0.018 0.000 1.157 405 P CA 0.670 63.749 63.100 -0.035 0.000 0.863 405 P CB 0.245 31.916 31.700 -0.048 0.000 0.787 406 L N -0.105 121.120 121.223 0.004 0.000 2.042 406 L HA -0.119 4.219 4.340 -0.002 0.000 0.210 406 L C 2.295 179.191 176.870 0.043 0.000 1.076 406 L CA 2.224 57.072 54.840 0.014 0.000 0.749 406 L CB -1.671 40.399 42.059 0.019 0.000 0.893 406 L HN -0.049 nan 8.230 nan 0.000 0.432 407 T N -0.900 113.712 114.554 0.096 0.000 2.746 407 T HA -0.101 4.247 4.350 -0.002 0.000 0.267 407 T C 1.711 176.470 174.700 0.099 0.000 1.039 407 T CA 1.181 63.375 62.100 0.156 0.000 1.142 407 T CB -0.881 68.191 68.868 0.339 0.000 0.866 407 T HN 0.575 nan 8.240 nan 0.000 0.444 408 G N 1.349 110.176 108.800 0.046 0.000 2.459 408 G HA2 -0.167 3.791 3.960 -0.002 0.000 0.217 408 G HA3 -0.167 3.791 3.960 -0.002 0.000 0.217 408 G C 1.541 176.407 174.900 -0.057 0.000 1.183 408 G CA 0.634 45.715 45.100 -0.032 0.000 0.776 408 G HN 0.475 nan 8.290 nan 0.000 0.552 409 I N 0.512 121.047 120.570 -0.059 0.000 2.163 409 I HA -0.158 4.011 4.170 -0.002 0.000 0.243 409 I C 2.579 178.664 176.117 -0.053 0.000 1.085 409 I CA 1.044 62.298 61.300 -0.077 0.000 1.347 409 I CB -0.126 37.827 38.000 -0.079 0.000 1.044 409 I HN 0.141 nan 8.210 nan 0.000 0.408 410 I N -0.356 120.204 120.570 -0.017 0.000 2.761 410 I HA -0.213 3.956 4.170 -0.002 0.000 0.261 410 I C 2.246 178.358 176.117 -0.007 0.000 1.198 410 I CA 0.511 61.810 61.300 -0.001 0.000 1.482 410 I CB -0.114 37.898 38.000 0.020 0.000 1.100 410 I HN 0.234 nan 8.210 nan 0.000 0.445 411 L N 0.406 121.623 121.223 -0.009 0.000 1.988 411 L HA -0.116 4.223 4.340 -0.002 0.000 0.207 411 L C 2.452 179.273 176.870 -0.083 0.000 1.071 411 L CA 1.820 56.638 54.840 -0.038 0.000 0.744 411 L CB -0.524 41.515 42.059 -0.034 0.000 0.893 411 L HN -0.048 nan 8.230 nan 0.000 0.433 412 V N -0.040 119.820 119.914 -0.090 0.000 2.231 412 V HA -0.343 3.776 4.120 -0.002 0.000 0.248 412 V C 2.611 178.661 176.094 -0.073 0.000 1.054 412 V CA 2.160 64.403 62.300 -0.095 0.000 1.015 412 V CB -0.872 30.888 31.823 -0.106 0.000 0.638 412 V HN 0.581 nan 8.190 nan 0.000 0.444 413 L N -0.012 121.174 121.223 -0.061 0.000 2.089 413 L HA -0.252 4.087 4.340 -0.002 0.000 0.213 413 L C 2.385 179.245 176.870 -0.017 0.000 1.079 413 L CA 2.085 56.905 54.840 -0.033 0.000 0.758 413 L CB -0.506 41.548 42.059 -0.008 0.000 0.891 413 L HN 0.402 nan 8.230 nan 0.000 0.433 414 E N -1.400 118.784 120.200 -0.025 0.000 2.285 414 E HA -0.119 4.230 4.350 -0.002 0.000 0.194 414 E C 1.984 178.565 176.600 -0.033 0.000 0.997 414 E CA 1.015 57.403 56.400 -0.021 0.000 0.845 414 E CB 0.022 29.710 29.700 -0.019 0.000 0.782 414 E HN 0.607 nan 8.360 nan 0.000 0.491 415 M N -0.631 118.935 119.600 -0.055 0.000 2.567 415 M HA 0.002 4.481 4.480 -0.002 0.000 0.261 415 M C 2.041 178.311 176.300 -0.049 0.000 1.180 415 M CA 0.888 56.147 55.300 -0.068 0.000 1.143 415 M CB 0.482 33.010 32.600 -0.121 0.000 1.319 415 M HN 0.061 nan 8.290 nan 0.000 0.490 416 T N -3.884 110.644 114.554 -0.042 0.000 3.037 416 T HA 0.028 4.377 4.350 -0.002 0.000 0.251 416 T C 0.606 175.294 174.700 -0.020 0.000 1.079 416 T CA -0.056 62.026 62.100 -0.031 0.000 1.067 416 T CB -0.078 68.767 68.868 -0.039 0.000 0.948 416 T HN 0.271 nan 8.240 nan 0.000 0.496 417 D N 2.251 122.644 120.400 -0.012 0.000 2.890 417 D HA -0.178 4.460 4.640 -0.002 0.000 0.226 417 D C -0.566 175.741 176.300 0.010 0.000 1.207 417 D CA 0.379 54.383 54.000 0.007 0.000 0.764 417 D CB -1.689 39.115 40.800 0.007 0.000 0.948 417 D HN 0.581 nan 8.370 nan 0.000 0.404 418 N N 1.155 119.856 118.700 0.003 0.000 2.571 418 N HA -0.014 4.725 4.740 -0.002 0.000 0.298 418 N C 0.863 176.361 175.510 -0.020 0.000 1.671 418 N CA -0.418 52.623 53.050 -0.015 0.000 0.900 418 N CB 0.191 38.645 38.487 -0.055 0.000 1.365 418 N HN 0.333 nan 8.380 nan 0.000 0.493 419 Y N 2.633 122.895 120.300 -0.064 0.000 2.132 419 Y HA -0.365 4.184 4.550 -0.002 0.000 0.280 419 Y C 2.199 178.049 175.900 -0.084 0.000 1.193 419 Y CA 2.288 60.346 58.100 -0.069 0.000 1.157 419 Y CB 0.216 38.643 38.460 -0.054 0.000 0.966 419 Y HN 0.279 nan 8.280 nan 0.000 0.511 420 Q N 0.180 119.983 119.800 0.005 0.000 2.376 420 Q HA -0.155 4.183 4.340 -0.002 0.000 0.211 420 Q C 1.225 177.093 176.000 -0.220 0.000 0.986 420 Q CA 1.824 57.584 55.803 -0.072 0.000 0.886 420 Q CB -0.968 27.762 28.738 -0.013 0.000 0.927 420 Q HN 0.607 nan 8.270 nan 0.000 0.457 421 L N -0.151 120.909 121.223 -0.271 0.000 2.783 421 L HA 0.220 4.559 4.340 -0.002 0.000 0.236 421 L C 1.094 177.709 176.870 -0.425 0.000 1.225 421 L CA -0.285 54.352 54.840 -0.339 0.000 1.026 421 L CB 0.058 41.948 42.059 -0.281 0.000 1.314 421 L HN 0.173 nan 8.230 nan 0.000 0.489 422 I N -0.478 119.770 120.570 -0.538 0.000 2.315 422 I HA -0.242 3.927 4.170 -0.002 0.000 0.248 422 I C 1.980 177.854 176.117 -0.406 0.000 1.117 422 I CA 1.428 62.382 61.300 -0.577 0.000 1.404 422 I CB 0.169 37.548 38.000 -1.036 0.000 1.071 422 I HN 0.206 nan 8.210 nan 0.000 0.419 423 L N 1.072 122.072 121.223 -0.371 0.000 2.044 423 L HA -0.005 4.333 4.340 -0.002 0.000 0.205 423 L C -0.530 176.140 176.870 -0.334 0.000 1.075 423 L CA 2.136 56.806 54.840 -0.284 0.000 0.747 423 L CB -1.882 40.044 42.059 -0.222 0.000 0.903 423 L HN 0.149 nan 8.230 nan 0.000 0.435 424 P HA -0.144 nan 4.420 nan 0.000 0.217 424 P C 2.083 179.063 177.300 -0.534 0.000 1.150 424 P CA 1.501 64.114 63.100 -0.813 0.000 0.832 424 P CB -0.053 30.625 31.700 -1.704 0.000 0.787 425 M N -1.415 117.920 119.600 -0.442 0.000 2.065 425 M HA -0.163 4.315 4.480 -0.002 0.000 0.259 425 M C 2.188 178.352 176.300 -0.227 0.000 1.069 425 M CA 1.960 57.079 55.300 -0.302 0.000 1.110 425 M CB -0.926 31.510 32.600 -0.273 0.000 1.328 425 M HN -0.095 nan 8.290 nan 0.000 0.405 426 I N 0.025 120.469 120.570 -0.211 0.000 2.286 426 I HA -0.294 3.875 4.170 -0.002 0.000 0.248 426 I C 2.225 178.269 176.117 -0.121 0.000 1.115 426 I CA 1.242 62.452 61.300 -0.150 0.000 1.392 426 I CB -0.144 37.775 38.000 -0.134 0.000 1.065 426 I HN 0.251 nan 8.210 nan 0.000 0.418 427 I N -0.023 120.471 120.570 -0.127 0.000 2.202 427 I HA -0.267 3.902 4.170 -0.002 0.000 0.242 427 I C 2.487 178.574 176.117 -0.050 0.000 1.091 427 I CA 1.474 62.733 61.300 -0.067 0.000 1.368 427 I CB -0.413 37.564 38.000 -0.039 0.000 1.058 427 I HN 0.186 nan 8.210 nan 0.000 0.410 428 T N 0.362 114.874 114.554 -0.069 0.000 2.652 428 T HA -0.166 4.183 4.350 -0.002 0.000 0.267 428 T C 1.957 176.575 174.700 -0.136 0.000 1.039 428 T CA 1.575 63.621 62.100 -0.090 0.000 1.153 428 T CB -0.989 67.805 68.868 -0.124 0.000 0.863 428 T HN 0.571 nan 8.240 nan 0.000 0.428 429 G N 1.287 109.993 108.800 -0.157 0.000 2.476 429 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.218 429 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.218 429 G C 1.544 176.385 174.900 -0.098 0.000 1.164 429 G CA 1.042 46.055 45.100 -0.145 0.000 0.768 429 G HN 0.420 nan 8.290 nan 0.000 0.560 430 L N 1.185 122.361 121.223 -0.078 0.000 2.072 430 L HA 0.207 4.546 4.340 -0.002 0.000 0.205 430 L C 2.935 179.777 176.870 -0.046 0.000 1.079 430 L CA 2.084 56.889 54.840 -0.058 0.000 0.752 430 L CB -0.832 41.200 42.059 -0.045 0.000 0.906 430 L HN 0.188 nan 8.230 nan 0.000 0.436 431 G N -1.007 107.774 108.800 -0.031 0.000 2.475 431 G HA2 -0.313 3.645 3.960 -0.002 0.000 0.220 431 G HA3 -0.313 3.645 3.960 -0.002 0.000 0.220 431 G C 1.572 176.470 174.900 -0.004 0.000 1.125 431 G CA 0.879 45.976 45.100 -0.005 0.000 0.755 431 G HN 0.608 nan 8.290 nan 0.000 0.565 432 A N 0.413 123.221 122.820 -0.019 0.000 1.855 432 A HA 0.021 4.340 4.320 -0.002 0.000 0.215 432 A C 2.563 180.135 177.584 -0.021 0.000 1.191 432 A CA 2.394 54.438 52.037 0.012 0.000 0.613 432 A CB -0.892 18.107 19.000 -0.002 0.000 0.829 432 A HN 0.301 nan 8.150 nan 0.000 0.442 433 T N 0.445 114.967 114.554 -0.054 0.000 2.867 433 T HA -0.017 4.331 4.350 -0.002 0.000 0.268 433 T C 1.806 176.426 174.700 -0.133 0.000 1.057 433 T CA 1.240 63.292 62.100 -0.080 0.000 1.136 433 T CB -0.321 68.500 68.868 -0.078 0.000 0.874 433 T HN 0.309 nan 8.240 nan 0.000 0.466 434 L N 0.297 121.438 121.223 -0.137 0.000 2.005 434 L HA 0.024 4.362 4.340 -0.002 0.000 0.207 434 L C 2.442 179.144 176.870 -0.279 0.000 1.072 434 L CA 0.968 55.664 54.840 -0.240 0.000 0.744 434 L CB -0.401 41.586 42.059 -0.120 0.000 0.895 434 L HN 0.218 nan 8.230 nan 0.000 0.433 435 L N -0.465 120.706 121.223 -0.087 0.000 2.395 435 L HA -0.032 4.307 4.340 -0.002 0.000 0.218 435 L C 2.535 179.396 176.870 -0.015 0.000 1.130 435 L CA 1.012 55.853 54.840 0.002 0.000 0.826 435 L CB -0.914 41.184 42.059 0.065 0.000 0.941 435 L HN 0.224 nan 8.230 nan 0.000 0.451 436 A N -1.133 121.655 122.820 -0.053 0.000 2.119 436 A HA -0.166 4.152 4.320 -0.002 0.000 0.216 436 A C 2.204 179.740 177.584 -0.079 0.000 1.152 436 A CA 0.797 52.804 52.037 -0.050 0.000 0.708 436 A CB -0.149 18.825 19.000 -0.043 0.000 0.805 436 A HN 0.421 nan 8.150 nan 0.000 0.460 437 Q N -1.123 118.574 119.800 -0.172 0.000 2.061 437 Q HA -0.027 4.312 4.340 -0.002 0.000 0.195 437 Q C 0.782 176.738 176.000 -0.073 0.000 0.967 437 Q CA 0.969 56.650 55.803 -0.204 0.000 0.829 437 Q CB -0.086 28.406 28.738 -0.411 0.000 0.900 437 Q HN 0.583 nan 8.270 nan 0.000 0.450 438 F N 0.916 120.873 119.950 0.011 0.000 2.805 438 F HA 0.018 4.544 4.527 -0.002 0.000 0.301 438 F C 1.381 177.186 175.800 0.008 0.000 1.196 438 F CA 0.865 58.872 58.000 0.012 0.000 1.439 438 F CB -0.233 38.776 39.000 0.015 0.000 1.117 438 F HN 0.081 nan 8.300 nan 0.000 0.581 439 T N -4.031 110.609 114.554 0.143 0.000 3.228 439 T HA 0.471 4.820 4.350 -0.002 0.000 0.278 439 T C 1.500 176.226 174.700 0.042 0.000 1.014 439 T CA 0.120 62.268 62.100 0.080 0.000 0.904 439 T CB 0.181 69.078 68.868 0.049 0.000 1.110 439 T HN 0.325 nan 8.240 nan 0.000 0.541 440 G N 0.823 109.656 108.800 0.054 0.000 2.155 440 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.257 440 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.257 440 G C 0.525 175.429 174.900 0.007 0.000 0.983 440 G CA -0.234 44.888 45.100 0.035 0.000 0.676 440 G HN 1.045 nan 8.290 nan 0.000 0.528 441 G N -0.670 108.123 108.800 -0.011 0.000 2.606 441 G HA2 0.549 4.507 3.960 -0.002 0.000 0.252 441 G HA3 0.549 4.507 3.960 -0.002 0.000 0.252 441 G C -0.066 174.823 174.900 -0.018 0.000 1.206 441 G CA 0.002 45.084 45.100 -0.030 0.000 0.861 441 G HN 0.509 nan 8.290 nan 0.000 0.561 442 K N 0.795 121.185 120.400 -0.017 0.000 2.435 442 K HA 0.366 4.684 4.320 -0.002 0.000 0.251 442 K C -2.741 173.861 176.600 0.003 0.000 0.954 442 K CA -1.771 54.519 56.287 0.005 0.000 0.820 442 K CB 2.753 35.266 32.500 0.021 0.000 1.292 442 K HN 0.142 nan 8.250 nan 0.000 0.436 443 P HA -0.080 nan 4.420 nan 0.000 0.259 443 P C 0.626 177.949 177.300 0.039 0.000 1.211 443 P CA 0.078 63.193 63.100 0.025 0.000 0.810 443 P CB 0.277 32.014 31.700 0.061 0.000 0.815 444 L N 3.677 124.883 121.223 -0.027 0.000 2.129 444 L HA -0.210 4.129 4.340 -0.002 0.000 0.212 444 L C 1.265 178.198 176.870 0.106 0.000 1.087 444 L CA 2.114 56.940 54.840 -0.023 0.000 0.757 444 L CB -0.604 41.374 42.059 -0.135 0.000 0.896 444 L HN 0.449 nan 8.230 nan 0.000 0.434 445 Y N -1.310 119.050 120.300 0.100 0.000 2.395 445 Y HA -0.113 4.435 4.550 -0.003 0.000 0.293 445 Y C 2.676 178.646 175.900 0.118 0.000 1.123 445 Y CA 0.546 58.726 58.100 0.133 0.000 1.227 445 Y CB 0.258 38.829 38.460 0.185 0.000 1.012 445 Y HN 0.177 nan 8.280 nan 0.000 0.552 446 S N -0.421 115.428 115.700 0.249 0.000 2.470 446 S HA -0.020 4.449 4.470 -0.002 0.000 0.225 446 S C 2.122 176.809 174.600 0.146 0.000 1.006 446 S CA 0.622 58.931 58.200 0.181 0.000 0.934 446 S CB -0.069 63.232 63.200 0.169 0.000 0.778 446 S HN 0.469 nan 8.310 nan 0.000 0.517 447 A N 1.495 124.396 122.820 0.136 0.000 1.929 447 A HA 0.063 4.381 4.320 -0.002 0.000 0.216 447 A C 1.926 179.577 177.584 0.112 0.000 1.176 447 A CA 0.903 53.002 52.037 0.102 0.000 0.628 447 A CB -0.528 18.518 19.000 0.078 0.000 0.816 447 A HN 0.487 nan 8.150 nan 0.000 0.444 448 I N -0.826 119.841 120.570 0.161 0.000 2.315 448 I HA -0.187 3.982 4.170 -0.002 0.000 0.248 448 I C 2.378 178.567 176.117 0.120 0.000 1.117 448 I CA 0.881 62.277 61.300 0.160 0.000 1.404 448 I CB -0.218 37.932 38.000 0.250 0.000 1.071 448 I HN 0.358 nan 8.210 nan 0.000 0.419 449 L N 1.307 122.605 121.223 0.125 0.000 2.046 449 L HA -0.138 4.200 4.340 -0.002 0.000 0.208 449 L C 2.555 179.466 176.870 0.068 0.000 1.077 449 L CA 2.063 56.958 54.840 0.091 0.000 0.747 449 L CB -0.665 41.452 42.059 0.098 0.000 0.896 449 L HN 0.178 nan 8.230 nan 0.000 0.432 450 A N -0.797 122.065 122.820 0.070 0.000 1.969 450 A HA -0.151 4.168 4.320 -0.002 0.000 0.218 450 A C 2.380 179.986 177.584 0.036 0.000 1.169 450 A CA 1.312 53.377 52.037 0.046 0.000 0.635 450 A CB -0.446 18.581 19.000 0.045 0.000 0.810 450 A HN 0.424 nan 8.150 nan 0.000 0.445 451 R N -0.906 119.621 120.500 0.045 0.000 2.075 451 R HA -0.037 4.302 4.340 -0.002 0.000 0.226 451 R C 2.075 178.390 176.300 0.025 0.000 1.114 451 R CA 1.735 57.854 56.100 0.032 0.000 0.972 451 R CB -1.051 29.270 30.300 0.035 0.000 0.869 451 R HN 0.516 nan 8.270 nan 0.000 0.437 452 T N 1.695 116.269 114.554 0.033 0.000 2.951 452 T HA -0.066 4.283 4.350 -0.002 0.000 0.268 452 T C 1.725 176.438 174.700 0.022 0.000 1.073 452 T CA 0.676 62.791 62.100 0.026 0.000 1.134 452 T CB -0.031 68.856 68.868 0.031 0.000 0.884 452 T HN -0.007 nan 8.240 nan 0.000 0.479 453 L N 0.583 121.821 121.223 0.025 0.000 2.249 453 L HA 0.391 4.730 4.340 -0.002 0.000 0.207 453 L C 2.361 179.239 176.870 0.014 0.000 1.090 453 L CA 0.782 55.634 54.840 0.019 0.000 0.802 453 L CB -0.433 41.638 42.059 0.021 0.000 0.947 453 L HN 0.194 nan 8.230 nan 0.000 0.453 454 A N -1.843 120.985 122.820 0.014 0.000 2.218 454 A HA -0.018 4.300 4.320 -0.002 0.000 0.209 454 A C 2.050 179.641 177.584 0.011 0.000 1.168 454 A CA 0.381 52.424 52.037 0.010 0.000 0.804 454 A CB -0.276 18.729 19.000 0.009 0.000 0.834 454 A HN 0.269 nan 8.150 nan 0.000 0.482 455 K N -0.734 119.674 120.400 0.013 0.000 2.372 455 K HA 0.156 4.475 4.320 -0.002 0.000 0.200 455 K C 1.558 178.168 176.600 0.017 0.000 1.022 455 K CA 0.128 56.423 56.287 0.014 0.000 1.125 455 K CB 0.112 32.617 32.500 0.010 0.000 0.855 455 K HN 0.577 nan 8.250 nan 0.000 0.524 456 Q N 0.344 120.153 119.800 0.016 0.000 2.373 456 Q HA -0.049 4.290 4.340 -0.002 0.000 0.210 456 Q C 1.059 177.067 176.000 0.014 0.000 0.913 456 Q CA 0.508 56.321 55.803 0.016 0.000 0.911 456 Q CB 0.546 29.293 28.738 0.015 0.000 1.040 456 Q HN 0.369 nan 8.270 nan 0.000 0.521 457 E N -0.877 119.331 120.200 0.012 0.000 2.474 457 E HA 0.278 4.627 4.350 -0.002 0.000 0.195 457 E C 0.085 176.692 176.600 0.011 0.000 1.039 457 E CA -0.024 56.382 56.400 0.010 0.000 0.881 457 E CB 0.682 30.387 29.700 0.008 0.000 0.970 457 E HN 0.165 nan 8.360 nan 0.000 0.486 458 A N 0.000 122.828 122.820 0.013 0.000 2.254 458 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 458 A CA 0.000 52.045 52.037 0.014 0.000 0.836 458 A CB 0.000 19.008 19.000 0.013 0.000 0.831 458 A HN 0.000 nan 8.150 nan 0.000 0.486