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 1x0m_1_A DATA FIRST_RESID 26 DATA SEQUENCE MLGDVERFFS KKALEMRASE VRELLKLVET SDIISLAGGL PNPKTFPKEI DATA SEQUENCE IRDILVEIME KYADKALQYG TTKGFTPLRE TLMKWLGKRY GISQDNDIMI DATA SEQUENCE TSGSQQALDL IGRVFLNPGD IVVVEAPTYL AALQAFNFYE PQYIQIPLDD DATA SEQUENCE EGMKVEILEE KLKELKSQGK KVKVVYTVPT FQNPAGVTMN EDRRKYLLEL DATA SEQUENCE ASEYDFIVVE DDPYGELRYS GNPEKKIKAL DNEGRVIYLG TFSKILAPGF DATA SEQUENCE RIGWMVGDPG IIRKMEIAKQ STDLCTNVFG QVVAWRYVDG GYLEKHIPEI DATA SEQUENCE RKFYKPRRDA MLEALEEFMP EGVKWTKPEG GMFIWVTLPD GIDSKKMLER DATA SEQUENCE AIKKGVAYVP GEAFYAHRDV KNTMRLNFTY VDEDKIMEGI KRLAETIKEE DATA SEQUENCE LKA 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 26 M HA 0.000 nan 4.480 nan 0.000 0.227 26 M C 0.000 176.312 176.300 0.021 0.000 1.140 26 M CA 0.000 55.310 55.300 0.017 0.000 0.988 26 M CB 0.000 32.612 32.600 0.019 0.000 1.302 27 L N 2.384 123.625 121.223 0.029 0.000 3.548 27 L HA -0.125 4.238 4.340 0.039 0.000 0.443 27 L C 0.585 177.474 176.870 0.032 0.000 1.286 27 L CA 0.231 55.091 54.840 0.034 0.000 0.863 27 L CB -2.634 39.441 42.059 0.028 0.000 1.734 27 L HN 0.736 nan 8.230 nan 0.000 0.873 28 G N 0.528 109.347 108.800 0.031 0.000 2.570 28 G HA2 0.285 4.268 3.960 0.039 0.000 0.276 28 G HA3 0.285 4.268 3.960 0.039 0.000 0.276 28 G C 0.386 175.284 174.900 -0.002 0.000 1.346 28 G CA 0.197 45.303 45.100 0.010 0.000 1.034 28 G HN 0.598 nan 8.290 nan 0.000 0.512 29 D N 0.126 120.505 120.400 -0.035 0.000 2.376 29 D HA -0.061 4.602 4.640 0.039 0.000 0.278 29 D C 1.434 177.650 176.300 -0.141 0.000 1.384 29 D CA -0.244 53.717 54.000 -0.065 0.000 1.033 29 D CB 0.782 41.537 40.800 -0.075 0.000 1.102 29 D HN -0.017 nan 8.370 nan 0.000 0.530 30 V N 1.979 121.808 119.914 -0.142 0.000 3.026 30 V HA -0.253 3.890 4.120 0.039 0.000 0.265 30 V C 2.446 178.056 176.094 -0.806 0.000 1.121 30 V CA 1.402 63.529 62.300 -0.289 0.000 1.142 30 V CB -1.035 30.656 31.823 -0.221 0.000 0.730 30 V HN 0.478 nan 8.190 nan 0.000 0.503 31 E N 1.474 121.329 120.200 -0.575 0.000 2.136 31 E HA -0.299 4.074 4.350 0.039 0.000 0.202 31 E C 2.362 178.724 176.600 -0.396 0.000 1.019 31 E CA 2.052 58.197 56.400 -0.424 0.000 0.819 31 E CB -0.352 29.287 29.700 -0.102 0.000 0.739 31 E HN 0.740 nan 8.360 nan 0.000 0.458 32 R N -0.571 119.672 120.500 -0.429 0.000 2.159 32 R HA -0.179 4.184 4.340 0.039 0.000 0.237 32 R C 1.762 177.772 176.300 -0.483 0.000 1.131 32 R CA 1.805 57.628 56.100 -0.462 0.000 0.982 32 R CB -0.650 29.280 30.300 -0.618 0.000 0.868 32 R HN 0.277 nan 8.270 nan 0.000 0.453 33 F N 0.389 120.166 119.950 -0.289 0.000 2.473 33 F HA 0.247 4.797 4.527 0.038 0.000 0.294 33 F C 0.797 176.592 175.800 -0.009 0.000 1.103 33 F CA -0.458 57.440 58.000 -0.169 0.000 1.442 33 F CB 0.014 38.904 39.000 -0.184 0.000 1.097 33 F HN -0.190 nan 8.300 nan 0.000 0.547 34 F N 1.421 121.476 119.950 0.175 0.000 2.595 34 F HA 0.044 4.594 4.527 0.039 0.000 0.359 34 F C 1.302 177.149 175.800 0.079 0.000 1.147 34 F CA -0.819 57.248 58.000 0.111 0.000 1.341 34 F CB 0.282 39.329 39.000 0.078 0.000 1.104 34 F HN -0.124 nan 8.300 nan 0.000 0.603 35 S N 2.246 118.113 115.700 0.279 0.000 2.624 35 S HA 0.138 4.631 4.470 0.039 0.000 0.263 35 S C 1.036 175.709 174.600 0.122 0.000 1.287 35 S CA -0.852 57.445 58.200 0.160 0.000 0.990 35 S CB 1.476 64.755 63.200 0.132 0.000 0.950 35 S HN 0.799 nan 8.310 nan 0.000 0.561 36 K N 0.623 121.064 120.400 0.068 0.000 2.057 36 K HA -0.102 4.241 4.320 0.039 0.000 0.207 36 K C 1.904 178.515 176.600 0.018 0.000 1.049 36 K CA 1.428 57.737 56.287 0.037 0.000 0.931 36 K CB -0.273 32.231 32.500 0.006 0.000 0.714 36 K HN 0.629 nan 8.250 nan 0.000 0.440 37 K N -0.409 119.992 120.400 0.000 0.000 2.439 37 K HA 0.011 4.354 4.320 0.039 0.000 0.197 37 K C 1.394 178.026 176.600 0.052 0.000 1.041 37 K CA 0.846 57.119 56.287 -0.024 0.000 0.970 37 K CB 0.188 32.610 32.500 -0.131 0.000 0.773 37 K HN 0.268 nan 8.250 nan 0.000 0.479 38 A N -0.256 122.600 122.820 0.060 0.000 2.063 38 A HA 0.130 4.473 4.320 0.039 0.000 0.211 38 A C 1.747 179.319 177.584 -0.021 0.000 1.177 38 A CA 0.175 52.216 52.037 0.006 0.000 0.759 38 A CB -0.139 18.849 19.000 -0.020 0.000 0.857 38 A HN 0.207 nan 8.150 nan 0.000 0.468 39 L N -0.141 121.115 121.223 0.056 0.000 2.141 39 L HA -0.154 4.209 4.340 0.039 0.000 0.209 39 L C 2.241 179.135 176.870 0.039 0.000 1.094 39 L CA 1.351 56.240 54.840 0.082 0.000 0.763 39 L CB -0.372 41.751 42.059 0.108 0.000 0.908 39 L HN 0.480 nan 8.230 nan 0.000 0.437 40 E N -0.522 119.692 120.200 0.023 0.000 2.285 40 E HA -0.030 4.343 4.350 0.039 0.000 0.194 40 E C 0.710 177.315 176.600 0.008 0.000 0.997 40 E CA -0.028 56.381 56.400 0.016 0.000 0.845 40 E CB 0.054 29.761 29.700 0.011 0.000 0.782 40 E HN 0.427 nan 8.360 nan 0.000 0.491 41 M N 1.671 121.268 119.600 -0.004 0.000 2.251 41 M HA 0.014 4.517 4.480 0.039 0.000 0.343 41 M C 0.279 176.564 176.300 -0.026 0.000 1.245 41 M CA 0.872 56.161 55.300 -0.018 0.000 1.061 41 M CB 0.367 32.939 32.600 -0.047 0.000 1.723 41 M HN -0.140 nan 8.290 nan 0.000 0.449 42 R N 1.326 121.814 120.500 -0.020 0.000 2.771 42 R HA 0.629 4.992 4.340 0.039 0.000 0.274 42 R C -1.019 175.266 176.300 -0.026 0.000 0.987 42 R CA -0.835 55.253 56.100 -0.020 0.000 0.908 42 R CB 1.849 32.144 30.300 -0.008 0.000 1.213 42 R HN 0.816 nan 8.270 nan 0.000 0.468 43 A N 1.048 123.852 122.820 -0.026 0.000 2.483 43 A HA 0.093 4.436 4.320 0.039 0.000 0.238 43 A C 0.384 177.950 177.584 -0.030 0.000 1.070 43 A CA 0.218 52.238 52.037 -0.029 0.000 0.770 43 A CB 0.249 19.234 19.000 -0.024 0.000 1.008 43 A HN 0.547 nan 8.150 nan 0.000 0.497 44 S N 0.267 115.947 115.700 -0.033 0.000 2.481 44 S HA 0.093 4.587 4.470 0.039 0.000 0.282 44 S C 1.393 175.965 174.600 -0.046 0.000 1.243 44 S CA 0.313 58.488 58.200 -0.042 0.000 1.078 44 S CB -0.036 63.140 63.200 -0.040 0.000 0.916 44 S HN 0.766 nan 8.310 nan 0.000 0.495 45 E N 4.679 124.846 120.200 -0.055 0.000 2.085 45 E HA -0.140 4.233 4.350 0.039 0.000 0.194 45 E C 1.599 178.160 176.600 -0.065 0.000 0.994 45 E CA 1.443 57.810 56.400 -0.056 0.000 0.801 45 E CB -0.450 29.215 29.700 -0.059 0.000 0.743 45 E HN 0.544 nan 8.360 nan 0.000 0.453 46 V N 1.416 121.274 119.914 -0.093 0.000 2.469 46 V HA -0.223 3.920 4.120 0.039 0.000 0.251 46 V C 2.413 178.481 176.094 -0.044 0.000 1.064 46 V CA 1.883 64.130 62.300 -0.090 0.000 1.066 46 V CB -0.606 31.131 31.823 -0.142 0.000 0.667 46 V HN 0.269 nan 8.190 nan 0.000 0.461 47 R N 0.106 120.583 120.500 -0.038 0.000 2.119 47 R HA -0.025 4.338 4.340 0.039 0.000 0.222 47 R C 2.093 178.381 176.300 -0.020 0.000 1.088 47 R CA 0.761 56.849 56.100 -0.021 0.000 0.984 47 R CB -0.467 29.822 30.300 -0.019 0.000 0.884 47 R HN 0.635 nan 8.270 nan 0.000 0.447 48 E N 1.015 121.199 120.200 -0.026 0.000 2.209 48 E HA -0.175 4.199 4.350 0.039 0.000 0.196 48 E C 1.744 178.330 176.600 -0.023 0.000 0.993 48 E CA 1.361 57.748 56.400 -0.023 0.000 0.819 48 E CB -0.120 29.564 29.700 -0.026 0.000 0.745 48 E HN 0.258 nan 8.360 nan 0.000 0.477 49 L N -1.946 119.260 121.223 -0.029 0.000 2.408 49 L HA 0.100 4.463 4.340 0.039 0.000 0.215 49 L C 1.976 178.834 176.870 -0.020 0.000 1.081 49 L CA 0.623 55.443 54.840 -0.033 0.000 0.840 49 L CB -0.376 41.653 42.059 -0.051 0.000 1.002 49 L HN -0.005 nan 8.230 nan 0.000 0.468 50 L N 0.844 122.061 121.223 -0.010 0.000 1.994 50 L HA -0.174 4.190 4.340 0.039 0.000 0.208 50 L C 2.598 179.473 176.870 0.009 0.000 1.071 50 L CA 1.992 56.835 54.840 0.006 0.000 0.745 50 L CB -0.832 41.232 42.059 0.009 0.000 0.892 50 L HN 0.585 nan 8.230 nan 0.000 0.431 51 K N -0.494 119.908 120.400 0.003 0.000 2.211 51 K HA -0.155 4.188 4.320 0.039 0.000 0.203 51 K C 2.026 178.629 176.600 0.005 0.000 1.050 51 K CA 0.552 56.843 56.287 0.007 0.000 0.945 51 K CB 0.024 32.525 32.500 0.002 0.000 0.732 51 K HN 0.235 nan 8.250 nan 0.000 0.451 52 L N 1.463 122.685 121.223 -0.003 0.000 2.093 52 L HA -0.103 4.260 4.340 0.039 0.000 0.208 52 L C 1.890 178.758 176.870 -0.003 0.000 1.085 52 L CA 1.318 56.153 54.840 -0.007 0.000 0.755 52 L CB -0.418 41.630 42.059 -0.018 0.000 0.904 52 L HN -0.020 nan 8.230 nan 0.000 0.435 53 V N -0.445 119.469 119.914 0.001 0.000 3.235 53 V HA -0.023 4.120 4.120 0.039 0.000 0.259 53 V C 1.162 177.272 176.094 0.027 0.000 1.133 53 V CA -0.030 62.276 62.300 0.009 0.000 1.128 53 V CB -0.308 31.522 31.823 0.012 0.000 0.757 53 V HN 0.311 nan 8.190 nan 0.000 0.469 54 E N 1.083 121.301 120.200 0.030 0.000 2.438 54 E HA 0.014 4.387 4.350 0.039 0.000 0.261 54 E C 1.107 177.728 176.600 0.034 0.000 1.103 54 E CA 1.102 57.527 56.400 0.042 0.000 0.959 54 E CB 0.198 29.919 29.700 0.036 0.000 0.958 54 E HN 0.607 nan 8.360 nan 0.000 0.447 55 T N -0.311 114.267 114.554 0.040 0.000 3.897 55 T HA -0.211 4.162 4.350 0.039 0.000 0.353 55 T C -0.096 174.617 174.700 0.022 0.000 0.758 55 T CA 0.857 62.975 62.100 0.030 0.000 1.883 55 T CB -2.100 66.781 68.868 0.023 0.000 1.849 55 T HN 0.254 nan 8.240 nan 0.000 0.791 56 S N 0.370 116.085 115.700 0.024 0.000 2.570 56 S HA 0.579 5.073 4.470 0.039 0.000 0.286 56 S C 0.813 175.423 174.600 0.017 0.000 1.099 56 S CA -0.421 57.789 58.200 0.017 0.000 0.913 56 S CB 1.974 65.182 63.200 0.013 0.000 1.085 56 S HN 0.637 nan 8.310 nan 0.000 0.480 57 D N 0.556 120.962 120.400 0.010 0.000 2.347 57 D HA -0.004 4.659 4.640 0.039 0.000 0.215 57 D C 0.731 177.037 176.300 0.010 0.000 0.976 57 D CA 0.029 54.033 54.000 0.008 0.000 0.884 57 D CB -0.081 40.721 40.800 0.003 0.000 0.915 57 D HN 0.523 nan 8.370 nan 0.000 0.526 58 I N 1.186 121.762 120.570 0.011 0.000 2.775 58 I HA -0.016 4.177 4.170 0.039 0.000 0.290 58 I C -0.049 176.082 176.117 0.023 0.000 1.203 58 I CA -0.315 60.992 61.300 0.013 0.000 1.433 58 I CB 0.426 38.431 38.000 0.008 0.000 1.354 58 I HN -0.059 nan 8.210 nan 0.000 0.579 59 I N 7.563 128.148 120.570 0.026 0.000 2.483 59 I HA -0.015 4.178 4.170 0.039 0.000 0.291 59 I C 0.613 176.764 176.117 0.057 0.000 1.112 59 I CA 0.448 61.772 61.300 0.039 0.000 1.350 59 I CB 0.122 38.145 38.000 0.037 0.000 1.419 59 I HN 0.532 nan 8.210 nan 0.000 0.523 60 S N 7.041 122.784 115.700 0.071 0.000 2.457 60 S HA 0.499 4.992 4.470 0.039 0.000 0.289 60 S C 0.448 175.123 174.600 0.124 0.000 1.163 60 S CA -0.644 57.611 58.200 0.091 0.000 1.078 60 S CB 0.632 63.890 63.200 0.096 0.000 0.987 60 S HN 0.593 nan 8.310 nan 0.000 0.482 61 L N 4.242 125.548 121.223 0.139 0.000 3.014 61 L HA 0.376 4.739 4.340 0.039 0.000 0.263 61 L C 1.745 178.728 176.870 0.188 0.000 1.207 61 L CA -0.124 54.814 54.840 0.163 0.000 1.017 61 L CB -0.073 42.085 42.059 0.166 0.000 1.360 61 L HN 0.746 nan 8.230 nan 0.000 0.560 62 A N 0.296 123.214 122.820 0.164 0.000 2.132 62 A HA 0.317 4.660 4.320 0.039 0.000 0.213 62 A C 1.493 179.172 177.584 0.158 0.000 1.154 62 A CA 0.605 52.739 52.037 0.161 0.000 0.753 62 A CB -0.317 18.739 19.000 0.094 0.000 0.826 62 A HN 0.343 nan 8.150 nan 0.000 0.469 63 G N -1.552 107.335 108.800 0.144 0.000 2.712 63 G HA2 0.384 4.367 3.960 0.039 0.000 0.258 63 G HA3 0.384 4.367 3.960 0.039 0.000 0.258 63 G C 0.657 175.659 174.900 0.171 0.000 1.241 63 G CA 0.225 45.387 45.100 0.103 0.000 0.923 63 G HN 0.870 nan 8.290 nan 0.000 0.548 64 G N -1.291 107.576 108.800 0.111 0.000 4.765 64 G HA2 0.374 4.357 3.960 0.039 0.000 0.276 64 G HA3 0.374 4.357 3.960 0.039 0.000 0.276 64 G C 0.127 175.066 174.900 0.065 0.000 0.986 64 G CA -0.430 44.813 45.100 0.238 0.000 0.755 64 G HN 0.433 nan 8.290 nan 0.000 0.391 65 L N 2.007 123.167 121.223 -0.106 0.000 2.357 65 L HA 0.465 4.828 4.340 0.039 0.000 0.273 65 L C -1.810 175.028 176.870 -0.053 0.000 1.080 65 L CA -2.102 52.650 54.840 -0.147 0.000 0.803 65 L CB 1.479 43.267 42.059 -0.452 0.000 1.174 65 L HN -0.053 nan 8.230 nan 0.000 0.443 66 P HA 0.068 nan 4.420 nan 0.000 0.276 66 P C -1.204 176.218 177.300 0.204 0.000 1.252 66 P CA -0.555 62.667 63.100 0.203 0.000 0.802 66 P CB 0.731 32.635 31.700 0.339 0.000 1.035 67 N N 1.568 120.418 118.700 0.250 0.000 2.458 67 N HA 0.100 4.863 4.740 0.039 0.000 0.270 67 N C -1.141 174.075 175.510 -0.490 0.000 1.102 67 N CA -1.775 51.315 53.050 0.066 0.000 0.967 67 N CB 0.517 39.084 38.487 0.133 0.000 1.078 67 N HN 0.251 nan 8.380 nan 0.000 0.471 68 P HA -0.214 nan 4.420 nan 0.000 0.220 68 P C 0.194 176.997 177.300 -0.827 0.000 1.144 68 P CA 1.371 63.767 63.100 -1.172 0.000 0.800 68 P CB 0.242 31.708 31.700 -0.389 0.000 0.772 69 K N -0.204 119.856 120.400 -0.567 0.000 2.283 69 K HA -0.052 4.292 4.320 0.039 0.000 0.202 69 K C 1.892 178.169 176.600 -0.539 0.000 1.048 69 K CA 1.736 57.737 56.287 -0.478 0.000 0.948 69 K CB -0.553 31.670 32.500 -0.462 0.000 0.742 69 K HN 0.319 nan 8.250 nan 0.000 0.458 70 T N -1.346 112.814 114.554 -0.657 0.000 3.129 70 T HA 0.082 4.455 4.350 0.039 0.000 0.251 70 T C 0.303 175.119 174.700 0.193 0.000 1.117 70 T CA -0.330 61.567 62.100 -0.339 0.000 1.034 70 T CB -0.154 68.464 68.868 -0.416 0.000 0.968 70 T HN -0.201 nan 8.240 nan 0.000 0.526 71 F N 3.836 123.793 119.950 0.011 0.000 2.472 71 F HA 0.335 4.885 4.527 0.039 0.000 0.364 71 F C -1.868 173.899 175.800 -0.054 0.000 1.090 71 F CA -3.602 54.405 58.000 0.013 0.000 1.188 71 F CB 0.544 39.533 39.000 -0.019 0.000 1.105 71 F HN 0.055 nan 8.300 nan 0.000 0.536 72 P HA 0.063 nan 4.420 nan 0.000 0.235 72 P C 0.385 177.622 177.300 -0.105 0.000 1.765 72 P CA 0.003 62.949 63.100 -0.257 0.000 1.034 72 P CB 0.081 31.401 31.700 -0.634 0.000 1.984 73 K N 1.172 121.570 120.400 -0.003 0.000 2.044 73 K HA -0.191 4.152 4.320 0.039 0.000 0.210 73 K C 1.799 178.385 176.600 -0.024 0.000 1.049 73 K CA 1.682 57.970 56.287 0.003 0.000 0.927 73 K CB -0.044 32.480 32.500 0.041 0.000 0.713 73 K HN 0.395 nan 8.250 nan 0.000 0.443 74 E N 0.634 120.824 120.200 -0.015 0.000 2.077 74 E HA -0.184 4.189 4.350 0.039 0.000 0.193 74 E C 2.104 178.669 176.600 -0.058 0.000 0.989 74 E CA 1.123 57.513 56.400 -0.017 0.000 0.800 74 E CB -0.157 29.550 29.700 0.010 0.000 0.746 74 E HN 0.298 nan 8.360 nan 0.000 0.452 75 I N 0.947 121.463 120.570 -0.090 0.000 2.286 75 I HA -0.259 3.934 4.170 0.039 0.000 0.248 75 I C 2.332 178.289 176.117 -0.266 0.000 1.115 75 I CA 0.947 62.125 61.300 -0.203 0.000 1.392 75 I CB -0.145 37.757 38.000 -0.163 0.000 1.065 75 I HN 0.114 nan 8.210 nan 0.000 0.418 76 I N 0.234 120.692 120.570 -0.187 0.000 2.252 76 I HA -0.291 3.902 4.170 0.039 0.000 0.245 76 I C 2.780 178.840 176.117 -0.095 0.000 1.102 76 I CA 1.183 62.392 61.300 -0.152 0.000 1.385 76 I CB -0.403 37.562 38.000 -0.058 0.000 1.064 76 I HN 0.192 nan 8.210 nan 0.000 0.414 77 R N 1.048 121.510 120.500 -0.063 0.000 2.083 77 R HA -0.208 4.156 4.340 0.039 0.000 0.237 77 R C 1.865 178.135 176.300 -0.050 0.000 1.137 77 R CA 2.062 58.143 56.100 -0.032 0.000 0.951 77 R CB -0.177 30.112 30.300 -0.018 0.000 0.851 77 R HN 0.323 nan 8.270 nan 0.000 0.434 78 D N 0.367 120.715 120.400 -0.087 0.000 2.144 78 D HA -0.152 4.511 4.640 0.039 0.000 0.199 78 D C 1.953 178.185 176.300 -0.113 0.000 0.984 78 D CA 1.245 55.192 54.000 -0.088 0.000 0.834 78 D CB -0.120 40.618 40.800 -0.104 0.000 0.955 78 D HN 0.364 nan 8.370 nan 0.000 0.465 79 I N 0.624 121.077 120.570 -0.195 0.000 2.315 79 I HA -0.203 3.990 4.170 0.039 0.000 0.248 79 I C 2.413 178.461 176.117 -0.116 0.000 1.117 79 I CA 0.534 61.712 61.300 -0.203 0.000 1.404 79 I CB -0.105 37.705 38.000 -0.316 0.000 1.071 79 I HN -0.032 nan 8.210 nan 0.000 0.419 80 L N -0.065 121.117 121.223 -0.068 0.000 2.046 80 L HA -0.193 4.170 4.340 0.039 0.000 0.208 80 L C 2.596 179.494 176.870 0.046 0.000 1.077 80 L CA 1.077 55.932 54.840 0.025 0.000 0.747 80 L CB -0.629 41.488 42.059 0.097 0.000 0.896 80 L HN 0.087 nan 8.230 nan 0.000 0.432 81 V N -0.133 119.794 119.914 0.021 0.000 2.343 81 V HA -0.290 3.853 4.120 0.039 0.000 0.247 81 V C 2.474 178.584 176.094 0.028 0.000 1.051 81 V CA 1.959 64.274 62.300 0.026 0.000 1.036 81 V CB -0.505 31.325 31.823 0.012 0.000 0.654 81 V HN 0.507 nan 8.190 nan 0.000 0.451 82 E N 0.125 120.337 120.200 0.020 0.000 2.085 82 E HA -0.231 4.142 4.350 0.039 0.000 0.194 82 E C 2.214 178.872 176.600 0.098 0.000 0.994 82 E CA 1.717 58.145 56.400 0.047 0.000 0.801 82 E CB -0.141 29.588 29.700 0.048 0.000 0.743 82 E HN 0.612 nan 8.360 nan 0.000 0.453 83 I N 0.523 121.155 120.570 0.103 0.000 2.179 83 I HA -0.256 3.937 4.170 0.039 0.000 0.242 83 I C 2.217 178.409 176.117 0.126 0.000 1.088 83 I CA 0.723 62.119 61.300 0.161 0.000 1.357 83 I CB -0.200 37.793 38.000 -0.012 0.000 1.051 83 I HN 0.251 nan 8.210 nan 0.000 0.409 84 M N 0.453 120.114 119.600 0.101 0.000 2.632 84 M HA -0.137 4.367 4.480 0.039 0.000 0.256 84 M C 1.726 178.049 176.300 0.039 0.000 1.080 84 M CA 1.332 56.684 55.300 0.087 0.000 1.084 84 M CB -1.150 31.501 32.600 0.086 0.000 1.439 84 M HN 0.470 nan 8.290 nan 0.000 0.509 85 E N -1.764 118.444 120.200 0.013 0.000 2.508 85 E HA 0.055 4.428 4.350 0.039 0.000 0.217 85 E C 1.469 178.013 176.600 -0.094 0.000 0.896 85 E CA -0.099 56.286 56.400 -0.026 0.000 1.118 85 E CB 0.450 30.138 29.700 -0.020 0.000 1.133 85 E HN 0.103 nan 8.360 nan 0.000 0.526 86 K N 0.136 120.437 120.400 -0.166 0.000 2.344 86 K HA 0.145 4.488 4.320 0.039 0.000 0.200 86 K C 0.094 176.293 176.600 -0.669 0.000 1.132 86 K CA 0.623 56.619 56.287 -0.485 0.000 0.935 86 K CB 0.441 32.499 32.500 -0.736 0.000 1.089 86 K HN 0.185 nan 8.250 nan 0.000 0.496 87 Y N -0.117 120.227 120.300 0.072 0.000 2.672 87 Y HA 0.392 4.965 4.550 0.039 0.000 0.272 87 Y C 1.239 177.161 175.900 0.037 0.000 1.055 87 Y CA -0.365 57.782 58.100 0.079 0.000 1.151 87 Y CB 0.207 38.749 38.460 0.138 0.000 1.190 87 Y HN -0.070 nan 8.280 nan 0.000 0.574 88 A N 0.256 123.142 122.820 0.110 0.000 1.892 88 A HA -0.226 4.117 4.320 0.039 0.000 0.218 88 A C 1.870 179.505 177.584 0.085 0.000 1.188 88 A CA 2.533 54.630 52.037 0.099 0.000 0.631 88 A CB -0.339 18.698 19.000 0.061 0.000 0.822 88 A HN 0.394 nan 8.150 nan 0.000 0.447 89 D N -0.429 120.011 120.400 0.067 0.000 2.117 89 D HA -0.089 4.574 4.640 0.039 0.000 0.198 89 D C 1.887 178.214 176.300 0.045 0.000 0.982 89 D CA 1.295 55.325 54.000 0.050 0.000 0.828 89 D CB -0.289 40.538 40.800 0.046 0.000 0.967 89 D HN 0.519 nan 8.370 nan 0.000 0.464 90 K N 0.472 120.913 120.400 0.069 0.000 2.283 90 K HA 0.044 4.388 4.320 0.039 0.000 0.202 90 K C 1.861 178.379 176.600 -0.137 0.000 1.048 90 K CA 0.812 57.110 56.287 0.019 0.000 0.948 90 K CB 0.175 32.754 32.500 0.131 0.000 0.742 90 K HN 0.012 nan 8.250 nan 0.000 0.458 91 A N 0.582 123.357 122.820 -0.074 0.000 2.081 91 A HA 0.090 4.433 4.320 0.039 0.000 0.214 91 A C 1.823 179.448 177.584 0.068 0.000 1.158 91 A CA 0.499 52.476 52.037 -0.099 0.000 0.724 91 A CB -0.021 18.927 19.000 -0.086 0.000 0.826 91 A HN 0.110 nan 8.150 nan 0.000 0.463 92 L N -1.122 120.135 121.223 0.056 0.000 2.463 92 L HA 0.132 4.495 4.340 0.039 0.000 0.219 92 L C 1.198 178.026 176.870 -0.070 0.000 1.088 92 L CA -0.031 54.820 54.840 0.018 0.000 0.849 92 L CB -0.021 42.050 42.059 0.019 0.000 1.012 92 L HN 0.350 nan 8.230 nan 0.000 0.468 93 Q N -0.391 119.377 119.800 -0.054 0.000 2.256 93 Q HA 0.179 4.542 4.340 0.039 0.000 0.232 93 Q C -0.905 175.062 176.000 -0.056 0.000 0.965 93 Q CA -0.328 55.438 55.803 -0.063 0.000 0.908 93 Q CB 0.538 29.284 28.738 0.013 0.000 1.209 93 Q HN -0.010 nan 8.270 nan 0.000 0.489 94 Y N 0.041 120.346 120.300 0.008 0.000 2.578 94 Y HA 0.381 4.954 4.550 0.038 0.000 0.339 94 Y C 0.980 176.887 175.900 0.011 0.000 1.231 94 Y CA 1.418 59.524 58.100 0.009 0.000 1.461 94 Y CB 0.573 39.041 38.460 0.012 0.000 1.323 94 Y HN 0.658 nan 8.280 nan 0.000 0.590 95 G N 0.086 109.014 108.800 0.214 0.000 2.788 95 G HA2 0.516 4.499 3.960 0.039 0.000 0.293 95 G HA3 0.516 4.499 3.960 0.039 0.000 0.293 95 G C -0.928 174.041 174.900 0.116 0.000 1.305 95 G CA -0.961 44.220 45.100 0.134 0.000 1.005 95 G HN 0.614 nan 8.290 nan 0.000 0.496 96 T N -2.212 112.400 114.554 0.097 0.000 2.907 96 T HA 0.282 4.655 4.350 0.039 0.000 0.298 96 T C 1.505 176.246 174.700 0.069 0.000 1.017 96 T CA 0.328 62.469 62.100 0.068 0.000 1.118 96 T CB 1.127 70.029 68.868 0.056 0.000 0.948 96 T HN 0.308 nan 8.240 nan 0.000 0.531 97 T N 1.606 116.190 114.554 0.050 0.000 2.721 97 T HA -0.170 4.204 4.350 0.039 0.000 0.268 97 T C 1.755 176.492 174.700 0.062 0.000 1.038 97 T CA 1.699 63.829 62.100 0.050 0.000 1.145 97 T CB -0.286 68.601 68.868 0.031 0.000 0.858 97 T HN 0.737 nan 8.240 nan 0.000 0.459 98 K N 0.504 120.940 120.400 0.059 0.000 2.211 98 K HA 0.127 4.470 4.320 0.039 0.000 0.203 98 K C 0.877 177.529 176.600 0.087 0.000 1.050 98 K CA 0.700 57.027 56.287 0.066 0.000 0.945 98 K CB -0.033 32.497 32.500 0.050 0.000 0.732 98 K HN 0.480 nan 8.250 nan 0.000 0.451 99 G N -0.360 108.498 108.800 0.097 0.000 2.459 99 G HA2 -0.177 3.806 3.960 0.039 0.000 0.685 99 G HA3 -0.177 3.806 3.960 0.039 0.000 0.685 99 G C -1.115 173.879 174.900 0.157 0.000 1.303 99 G CA -0.722 44.457 45.100 0.131 0.000 0.907 99 G HN 0.181 nan 8.290 nan 0.000 0.632 100 F N 1.574 121.506 119.950 -0.031 0.000 2.593 100 F HA 0.194 4.744 4.527 0.038 0.000 0.393 100 F C 2.106 177.818 175.800 -0.147 0.000 1.037 100 F CA 0.728 58.662 58.000 -0.109 0.000 1.195 100 F CB 0.695 39.604 39.000 -0.152 0.000 1.034 100 F HN 0.618 nan 8.300 nan 0.000 0.552 101 T N 6.186 120.538 114.554 -0.337 0.000 2.652 101 T HA -0.131 4.242 4.350 0.039 0.000 0.267 101 T C -0.777 173.586 174.700 -0.563 0.000 1.039 101 T CA 1.746 63.616 62.100 -0.383 0.000 1.153 101 T CB -1.019 67.658 68.868 -0.319 0.000 0.863 101 T HN 0.558 nan 8.240 nan 0.000 0.428 102 P HA -0.005 nan 4.420 nan 0.000 0.220 102 P C 1.713 178.580 177.300 -0.721 0.000 1.148 102 P CA 0.765 63.245 63.100 -1.033 0.000 0.803 102 P CB -0.130 30.463 31.700 -1.846 0.000 0.782 103 L N 0.327 121.191 121.223 -0.599 0.000 2.072 103 L HA -0.017 4.346 4.340 0.039 0.000 0.205 103 L C 2.642 179.495 176.870 -0.028 0.000 1.079 103 L CA 1.682 56.485 54.840 -0.061 0.000 0.752 103 L CB -0.985 41.167 42.059 0.155 0.000 0.906 103 L HN -0.261 nan 8.230 nan 0.000 0.436 104 R N -0.337 120.117 120.500 -0.077 0.000 2.096 104 R HA -0.128 4.235 4.340 0.039 0.000 0.235 104 R C 2.104 178.373 176.300 -0.052 0.000 1.127 104 R CA 1.738 57.815 56.100 -0.039 0.000 0.968 104 R CB -0.320 29.963 30.300 -0.028 0.000 0.861 104 R HN 0.555 nan 8.270 nan 0.000 0.440 105 E N -0.387 119.761 120.200 -0.087 0.000 2.046 105 E HA -0.088 4.285 4.350 0.039 0.000 0.190 105 E C 1.862 178.460 176.600 -0.004 0.000 0.982 105 E CA 1.432 57.800 56.400 -0.054 0.000 0.800 105 E CB -0.011 29.639 29.700 -0.085 0.000 0.756 105 E HN 0.232 nan 8.360 nan 0.000 0.449 106 T N 1.783 116.357 114.554 0.034 0.000 2.867 106 T HA -0.085 4.288 4.350 0.039 0.000 0.268 106 T C 1.956 176.690 174.700 0.056 0.000 1.057 106 T CA 0.678 62.834 62.100 0.093 0.000 1.136 106 T CB -0.104 68.894 68.868 0.217 0.000 0.874 106 T HN 0.060 nan 8.240 nan 0.000 0.466 107 L N 0.179 121.394 121.223 -0.014 0.000 2.027 107 L HA -0.053 4.310 4.340 0.039 0.000 0.206 107 L C 2.712 179.569 176.870 -0.021 0.000 1.074 107 L CA 0.908 55.680 54.840 -0.113 0.000 0.745 107 L CB -0.402 41.451 42.059 -0.344 0.000 0.898 107 L HN 0.247 nan 8.230 nan 0.000 0.433 108 M N -0.414 119.174 119.600 -0.020 0.000 2.159 108 M HA -0.226 4.277 4.480 0.039 0.000 0.263 108 M C 2.222 178.530 176.300 0.014 0.000 1.063 108 M CA 1.576 56.877 55.300 0.001 0.000 1.110 108 M CB -0.896 31.704 32.600 0.000 0.000 1.374 108 M HN 0.179 nan 8.290 nan 0.000 0.411 109 K N -1.072 119.348 120.400 0.034 0.000 2.025 109 K HA -0.230 4.114 4.320 0.039 0.000 0.207 109 K C 2.043 178.670 176.600 0.045 0.000 1.049 109 K CA 1.485 57.791 56.287 0.032 0.000 0.933 109 K CB -0.251 32.277 32.500 0.047 0.000 0.714 109 K HN 0.332 nan 8.250 nan 0.000 0.438 110 W N 1.465 122.691 121.300 -0.122 0.000 2.381 110 W HA -0.130 4.553 4.660 0.038 0.000 0.301 110 W C 1.483 177.862 176.519 -0.234 0.000 1.205 110 W CA 1.319 58.566 57.345 -0.163 0.000 1.285 110 W CB -0.177 29.189 29.460 -0.156 0.000 1.133 110 W HN 0.012 nan 8.180 nan 0.000 0.521 111 L N -0.010 121.178 121.223 -0.059 0.000 2.093 111 L HA -0.037 4.326 4.340 0.039 0.000 0.208 111 L C 2.666 179.385 176.870 -0.252 0.000 1.085 111 L CA 1.367 56.077 54.840 -0.216 0.000 0.755 111 L CB -1.434 40.658 42.059 0.055 0.000 0.904 111 L HN 0.173 nan 8.230 nan 0.000 0.435 112 G N -0.271 108.437 108.800 -0.154 0.000 2.414 112 G HA2 -0.174 3.810 3.960 0.039 0.000 0.215 112 G HA3 -0.174 3.810 3.960 0.039 0.000 0.215 112 G C 1.488 176.280 174.900 -0.180 0.000 1.188 112 G CA 0.191 45.215 45.100 -0.126 0.000 0.783 112 G HN 0.106 nan 8.290 nan 0.000 0.537 113 K N 0.146 120.417 120.400 -0.216 0.000 2.569 113 K HA 0.153 4.496 4.320 0.039 0.000 0.193 113 K C 1.712 178.096 176.600 -0.360 0.000 1.026 113 K CA 0.136 56.288 56.287 -0.225 0.000 1.093 113 K CB 0.461 32.862 32.500 -0.165 0.000 0.849 113 K HN 0.350 nan 8.250 nan 0.000 0.509 114 R N -1.293 118.881 120.500 -0.544 0.000 2.650 114 R HA 0.066 4.429 4.340 0.039 0.000 0.212 114 R C 0.581 176.551 176.300 -0.549 0.000 0.904 114 R CA 0.213 55.873 56.100 -0.732 0.000 1.021 114 R CB 0.640 30.087 30.300 -1.422 0.000 1.519 114 R HN -0.001 nan 8.270 nan 0.000 0.639 115 Y N -0.979 119.144 120.300 -0.295 0.000 2.430 115 Y HA 0.422 4.995 4.550 0.039 0.000 0.254 115 Y C 1.113 176.912 175.900 -0.169 0.000 1.088 115 Y CA 0.113 58.081 58.100 -0.220 0.000 1.267 115 Y CB 1.257 39.567 38.460 -0.251 0.000 1.204 115 Y HN 0.259 nan 8.280 nan 0.000 0.515 116 G N 1.182 109.958 108.800 -0.040 0.000 2.137 116 G HA2 -0.275 3.708 3.960 0.039 0.000 0.237 116 G HA3 -0.275 3.708 3.960 0.039 0.000 0.237 116 G C 0.006 174.881 174.900 -0.041 0.000 1.002 116 G CA -0.039 45.034 45.100 -0.044 0.000 0.702 116 G HN 0.265 nan 8.290 nan 0.000 0.515 117 I N 2.269 122.811 120.570 -0.048 0.000 2.496 117 I HA 0.262 4.455 4.170 0.039 0.000 0.285 117 I C 1.439 177.533 176.117 -0.038 0.000 1.080 117 I CA 0.110 61.377 61.300 -0.056 0.000 1.404 117 I CB 1.065 39.014 38.000 -0.085 0.000 1.403 117 I HN 0.401 nan 8.210 nan 0.000 0.539 118 S N 5.867 121.552 115.700 -0.025 0.000 2.562 118 S HA 0.060 4.553 4.470 0.039 0.000 0.281 118 S C 0.705 175.301 174.600 -0.006 0.000 1.333 118 S CA -0.727 57.464 58.200 -0.015 0.000 1.052 118 S CB 1.268 64.463 63.200 -0.009 0.000 0.884 118 S HN 0.551 nan 8.310 nan 0.000 0.506 119 Q N 1.318 121.114 119.800 -0.007 0.000 2.488 119 Q HA -0.043 4.320 4.340 0.039 0.000 0.211 119 Q C 0.600 176.604 176.000 0.007 0.000 0.967 119 Q CA 0.792 56.595 55.803 -0.001 0.000 0.926 119 Q CB -0.543 28.192 28.738 -0.006 0.000 0.992 119 Q HN 0.816 nan 8.270 nan 0.000 0.506 120 D N 0.305 120.709 120.400 0.007 0.000 2.310 120 D HA -0.073 4.590 4.640 0.039 0.000 0.212 120 D C 0.288 176.601 176.300 0.023 0.000 0.965 120 D CA 0.518 54.526 54.000 0.012 0.000 0.879 120 D CB 0.071 40.877 40.800 0.010 0.000 0.921 120 D HN 0.160 nan 8.370 nan 0.000 0.510 121 N N 0.972 119.690 118.700 0.030 0.000 2.493 121 N HA 0.086 4.849 4.740 0.039 0.000 0.275 121 N C -0.218 175.324 175.510 0.052 0.000 1.186 121 N CA -0.097 52.983 53.050 0.048 0.000 0.978 121 N CB 1.219 39.743 38.487 0.062 0.000 1.184 121 N HN 0.016 nan 8.380 nan 0.000 0.487 122 D N 0.418 120.858 120.400 0.067 0.000 2.487 122 D HA 0.574 5.237 4.640 0.039 0.000 0.262 122 D C -0.618 175.738 176.300 0.094 0.000 1.130 122 D CA -0.450 53.590 54.000 0.066 0.000 1.038 122 D CB 1.574 42.411 40.800 0.062 0.000 1.142 122 D HN 0.384 nan 8.370 nan 0.000 0.575 123 I N 0.607 121.233 120.570 0.093 0.000 2.775 123 I HA 0.355 4.548 4.170 0.039 0.000 0.295 123 I C -1.793 174.399 176.117 0.125 0.000 1.287 123 I CA -0.622 60.757 61.300 0.131 0.000 1.029 123 I CB 1.826 39.896 38.000 0.117 0.000 1.282 123 I HN 0.365 nan 8.210 nan 0.000 0.426 124 M N 7.426 127.124 119.600 0.164 0.000 2.457 124 M HA 0.545 5.048 4.480 0.039 0.000 0.300 124 M C -1.742 174.676 176.300 0.198 0.000 1.141 124 M CA -0.805 54.584 55.300 0.147 0.000 0.901 124 M CB 1.887 34.559 32.600 0.121 0.000 1.687 124 M HN 0.377 nan 8.290 nan 0.000 0.449 125 I N 2.912 123.592 120.570 0.183 0.000 2.532 125 I HA 0.455 4.648 4.170 0.039 0.000 0.292 125 I C 0.630 176.848 176.117 0.168 0.000 1.014 125 I CA 0.024 61.458 61.300 0.223 0.000 1.340 125 I CB 1.095 39.224 38.000 0.215 0.000 1.422 125 I HN 0.867 nan 8.210 nan 0.000 0.528 126 T N 0.212 114.864 114.554 0.163 0.000 2.693 126 T HA 0.357 4.730 4.350 0.039 0.000 0.278 126 T C 0.601 175.356 174.700 0.092 0.000 0.994 126 T CA 0.007 62.165 62.100 0.096 0.000 1.033 126 T CB 1.398 70.293 68.868 0.045 0.000 1.342 126 T HN 0.514 nan 8.240 nan 0.000 0.538 127 S N -1.260 114.469 115.700 0.050 0.000 2.540 127 S HA 0.608 5.101 4.470 0.039 0.000 0.218 127 S C 1.049 175.655 174.600 0.010 0.000 0.977 127 S CA 0.375 58.603 58.200 0.048 0.000 0.918 127 S CB -0.666 62.553 63.200 0.032 0.000 0.806 127 S HN 1.913 nan 8.310 nan 0.000 0.496 128 G N 0.381 109.159 108.800 -0.037 0.000 2.346 128 G HA2 0.142 4.125 3.960 0.039 0.000 0.294 128 G HA3 0.142 4.125 3.960 0.039 0.000 0.294 128 G C 0.246 175.051 174.900 -0.159 0.000 1.294 128 G CA -0.197 44.837 45.100 -0.110 0.000 0.962 128 G HN 0.089 nan 8.290 nan 0.000 0.508 129 S N -0.291 115.274 115.700 -0.226 0.000 2.368 129 S HA -0.127 4.366 4.470 0.039 0.000 0.225 129 S C 2.316 176.774 174.600 -0.238 0.000 1.030 129 S CA 1.933 59.973 58.200 -0.266 0.000 0.999 129 S CB -0.257 62.711 63.200 -0.387 0.000 0.844 129 S HN 0.547 nan 8.310 nan 0.000 0.459 130 Q N 1.161 120.835 119.800 -0.210 0.000 2.014 130 Q HA -0.217 4.146 4.340 0.039 0.000 0.207 130 Q C 2.390 178.308 176.000 -0.136 0.000 0.993 130 Q CA 1.636 57.331 55.803 -0.181 0.000 0.850 130 Q CB -0.584 28.081 28.738 -0.121 0.000 0.916 130 Q HN 0.664 nan 8.270 nan 0.000 0.417 131 Q N -0.475 119.270 119.800 -0.090 0.000 2.046 131 Q HA -0.125 4.239 4.340 0.039 0.000 0.200 131 Q C 1.959 177.936 176.000 -0.039 0.000 0.975 131 Q CA 1.393 57.166 55.803 -0.050 0.000 0.836 131 Q CB -0.075 28.648 28.738 -0.024 0.000 0.896 131 Q HN 0.346 nan 8.270 nan 0.000 0.428 132 A N 0.962 123.749 122.820 -0.054 0.000 1.908 132 A HA -0.185 4.158 4.320 0.039 0.000 0.218 132 A C 2.063 179.642 177.584 -0.008 0.000 1.181 132 A CA 1.378 53.400 52.037 -0.025 0.000 0.627 132 A CB -0.721 18.247 19.000 -0.054 0.000 0.818 132 A HN 0.459 nan 8.150 nan 0.000 0.445 133 L N -0.934 120.235 121.223 -0.091 0.000 2.156 133 L HA -0.149 4.214 4.340 0.039 0.000 0.208 133 L C 2.342 179.199 176.870 -0.021 0.000 1.095 133 L CA 1.534 56.291 54.840 -0.138 0.000 0.770 133 L CB -0.511 41.233 42.059 -0.525 0.000 0.914 133 L HN 0.497 nan 8.230 nan 0.000 0.439 134 D N 0.404 120.791 120.400 -0.021 0.000 2.097 134 D HA -0.195 4.469 4.640 0.039 0.000 0.195 134 D C 2.281 178.637 176.300 0.094 0.000 0.989 134 D CA 1.302 55.365 54.000 0.106 0.000 0.827 134 D CB 0.031 40.864 40.800 0.055 0.000 0.966 134 D HN 0.175 nan 8.370 nan 0.000 0.456 135 L N 0.040 121.295 121.223 0.054 0.000 2.046 135 L HA -0.113 4.250 4.340 0.039 0.000 0.208 135 L C 2.615 179.504 176.870 0.033 0.000 1.077 135 L CA 0.694 55.553 54.840 0.033 0.000 0.747 135 L CB -0.400 41.682 42.059 0.040 0.000 0.896 135 L HN 0.193 nan 8.230 nan 0.000 0.432 136 I N -0.046 120.607 120.570 0.138 0.000 2.142 136 I HA -0.229 3.965 4.170 0.039 0.000 0.240 136 I C 2.593 178.831 176.117 0.201 0.000 1.078 136 I CA 1.592 63.068 61.300 0.294 0.000 1.343 136 I CB -0.817 37.397 38.000 0.356 0.000 1.046 136 I HN 0.282 nan 8.210 nan 0.000 0.405 137 G N 0.059 108.939 108.800 0.133 0.000 2.470 137 G HA2 -0.254 3.729 3.960 0.039 0.000 0.220 137 G HA3 -0.254 3.729 3.960 0.039 0.000 0.220 137 G C 1.797 176.166 174.900 -0.885 0.000 1.121 137 G CA 0.502 45.464 45.100 -0.230 0.000 0.766 137 G HN 0.272 nan 8.290 nan 0.000 0.553 138 R N -0.690 119.375 120.500 -0.725 0.000 2.075 138 R HA 0.085 4.449 4.340 0.039 0.000 0.226 138 R C 2.508 178.648 176.300 -0.267 0.000 1.114 138 R CA 0.832 56.613 56.100 -0.532 0.000 0.972 138 R CB -0.089 30.114 30.300 -0.161 0.000 0.869 138 R HN 0.260 nan 8.270 nan 0.000 0.437 139 V N -0.177 119.581 119.914 -0.260 0.000 2.951 139 V HA -0.040 4.103 4.120 0.039 0.000 0.255 139 V C 1.008 176.774 176.094 -0.546 0.000 1.088 139 V CA 1.279 63.337 62.300 -0.402 0.000 1.109 139 V CB -0.145 31.349 31.823 -0.549 0.000 0.724 139 V HN 0.217 nan 8.190 nan 0.000 0.471 140 F N -1.208 118.671 119.950 -0.118 0.000 2.680 140 F HA 0.396 4.946 4.527 0.039 0.000 0.290 140 F C 0.789 176.515 175.800 -0.124 0.000 1.114 140 F CA -0.199 57.740 58.000 -0.101 0.000 1.333 140 F CB 0.330 39.273 39.000 -0.096 0.000 1.091 140 F HN -0.091 nan 8.300 nan 0.000 0.606 141 L N 1.852 123.063 121.223 -0.020 0.000 2.257 141 L HA 0.345 4.708 4.340 0.039 0.000 0.290 141 L C -0.452 176.423 176.870 0.008 0.000 1.044 141 L CA -0.448 54.368 54.840 -0.041 0.000 0.810 141 L CB 0.387 42.394 42.059 -0.087 0.000 1.193 141 L HN -0.003 nan 8.230 nan 0.000 0.425 142 N N 4.471 123.178 118.700 0.012 0.000 2.456 142 N HA 0.379 5.142 4.740 0.039 0.000 0.296 142 N C -2.470 173.045 175.510 0.008 0.000 1.102 142 N CA -1.542 51.520 53.050 0.020 0.000 0.924 142 N CB 1.634 40.127 38.487 0.009 0.000 1.186 142 N HN 0.303 nan 8.380 nan 0.000 0.492 143 P HA 0.001 nan 4.420 nan 0.000 0.260 143 P C 0.609 177.888 177.300 -0.035 0.000 1.185 143 P CA 0.733 63.818 63.100 -0.026 0.000 0.763 143 P CB 0.180 31.857 31.700 -0.038 0.000 0.776 144 G N 2.600 111.368 108.800 -0.054 0.000 2.213 144 G HA2 -0.171 3.812 3.960 0.039 0.000 0.226 144 G HA3 -0.171 3.812 3.960 0.039 0.000 0.226 144 G C -0.046 174.818 174.900 -0.060 0.000 0.992 144 G CA -0.338 44.730 45.100 -0.054 0.000 0.632 144 G HN 0.499 nan 8.290 nan 0.000 0.511 145 D N 0.696 121.058 120.400 -0.064 0.000 2.443 145 D HA 0.351 5.014 4.640 0.039 0.000 0.239 145 D C 1.131 177.366 176.300 -0.108 0.000 1.136 145 D CA 0.214 54.174 54.000 -0.067 0.000 0.879 145 D CB 0.687 41.452 40.800 -0.059 0.000 1.195 145 D HN 0.375 nan 8.370 nan 0.000 0.443 146 I N 1.797 122.315 120.570 -0.087 0.000 2.416 146 I HA 0.091 4.284 4.170 0.039 0.000 0.288 146 I C -0.024 176.014 176.117 -0.131 0.000 1.051 146 I CA -0.447 60.794 61.300 -0.097 0.000 1.375 146 I CB 0.912 38.875 38.000 -0.063 0.000 1.407 146 I HN -0.125 nan 8.210 nan 0.000 0.516 147 V N 7.503 127.338 119.914 -0.132 0.000 2.448 147 V HA 0.317 4.460 4.120 0.039 0.000 0.295 147 V C 0.027 176.125 176.094 0.006 0.000 1.025 147 V CA -0.724 61.506 62.300 -0.115 0.000 0.859 147 V CB 2.066 33.790 31.823 -0.165 0.000 0.988 147 V HN 0.370 nan 8.190 nan 0.000 0.431 148 V N 5.681 125.553 119.914 -0.069 0.000 2.439 148 V HA 0.576 4.719 4.120 0.039 0.000 0.282 148 V C -0.058 176.050 176.094 0.023 0.000 1.039 148 V CA -0.217 62.047 62.300 -0.060 0.000 0.913 148 V CB 1.705 33.401 31.823 -0.212 0.000 0.983 148 V HN 0.612 nan 8.190 nan 0.000 0.460 149 V N 4.474 124.414 119.914 0.043 0.000 3.007 149 V HA 0.526 4.670 4.120 0.039 0.000 0.311 149 V C -0.156 175.931 176.094 -0.012 0.000 1.120 149 V CA -0.610 61.733 62.300 0.071 0.000 0.980 149 V CB 2.574 34.435 31.823 0.063 0.000 1.033 149 V HN 1.005 nan 8.190 nan 0.000 0.429 150 E N 2.400 122.580 120.200 -0.033 0.000 2.391 150 E HA 0.625 4.999 4.350 0.039 0.000 0.255 150 E C -0.419 176.106 176.600 -0.126 0.000 1.187 150 E CA 0.019 56.365 56.400 -0.089 0.000 0.941 150 E CB 1.109 30.731 29.700 -0.130 0.000 1.010 150 E HN 0.887 nan 8.360 nan 0.000 0.458 151 A N 2.760 125.499 122.820 -0.135 0.000 2.410 151 A HA 0.395 4.738 4.320 0.039 0.000 0.289 151 A C -2.439 174.974 177.584 -0.285 0.000 1.200 151 A CA -1.440 50.484 52.037 -0.187 0.000 0.751 151 A CB 0.620 19.693 19.000 0.122 0.000 1.161 151 A HN 0.335 nan 8.150 nan 0.000 0.459 152 P HA 0.447 nan 4.420 nan 0.000 0.277 152 P C 0.034 177.025 177.300 -0.514 0.000 1.276 152 P CA 0.130 62.659 63.100 -0.951 0.000 0.788 152 P CB 1.330 32.355 31.700 -1.125 0.000 1.114 153 T N -2.001 112.347 114.554 -0.343 0.000 2.787 153 T HA 0.265 4.638 4.350 0.039 0.000 0.297 153 T C -1.453 173.251 174.700 0.008 0.000 1.221 153 T CA -0.479 61.543 62.100 -0.130 0.000 1.006 153 T CB 0.198 69.061 68.868 -0.007 0.000 1.328 153 T HN 0.169 nan 8.240 nan 0.000 0.509 154 Y N 3.215 123.542 120.300 0.044 0.000 2.754 154 Y HA 0.189 4.763 4.550 0.040 0.000 0.349 154 Y C 1.311 177.253 175.900 0.070 0.000 1.179 154 Y CA -0.551 57.603 58.100 0.090 0.000 1.538 154 Y CB 0.237 38.802 38.460 0.176 0.000 1.200 154 Y HN 0.596 nan 8.280 nan 0.000 0.522 155 L N 5.696 127.104 121.223 0.310 0.000 2.089 155 L HA -0.279 4.084 4.340 0.039 0.000 0.213 155 L C 2.199 179.146 176.870 0.128 0.000 1.079 155 L CA 2.352 57.287 54.840 0.158 0.000 0.758 155 L CB -0.970 41.110 42.059 0.035 0.000 0.891 155 L HN 0.757 nan 8.230 nan 0.000 0.433 156 A N -0.724 122.267 122.820 0.285 0.000 1.908 156 A HA -0.186 4.157 4.320 0.039 0.000 0.218 156 A C 2.480 179.961 177.584 -0.171 0.000 1.181 156 A CA 2.132 54.204 52.037 0.059 0.000 0.627 156 A CB -1.214 17.807 19.000 0.034 0.000 0.818 156 A HN 0.605 nan 8.150 nan 0.000 0.445 157 A N -0.207 122.458 122.820 -0.258 0.000 1.908 157 A HA -0.086 4.257 4.320 0.039 0.000 0.218 157 A C 2.174 179.476 177.584 -0.470 0.000 1.181 157 A CA 1.590 53.236 52.037 -0.651 0.000 0.627 157 A CB -0.656 17.800 19.000 -0.907 0.000 0.818 157 A HN 0.503 nan 8.150 nan 0.000 0.445 158 L N -0.830 120.287 121.223 -0.178 0.000 2.046 158 L HA -0.242 4.121 4.340 0.039 0.000 0.208 158 L C 2.927 179.809 176.870 0.020 0.000 1.077 158 L CA 1.310 56.124 54.840 -0.045 0.000 0.747 158 L CB -0.684 41.313 42.059 -0.103 0.000 0.896 158 L HN 0.413 nan 8.230 nan 0.000 0.432 159 Q N -0.003 119.768 119.800 -0.048 0.000 2.050 159 Q HA -0.197 4.166 4.340 0.039 0.000 0.202 159 Q C 2.459 178.444 176.000 -0.024 0.000 0.980 159 Q CA 1.903 57.691 55.803 -0.026 0.000 0.840 159 Q CB -0.380 28.329 28.738 -0.048 0.000 0.898 159 Q HN 0.563 nan 8.270 nan 0.000 0.424 160 A N 0.239 122.974 122.820 -0.142 0.000 1.902 160 A HA -0.135 4.208 4.320 0.039 0.000 0.217 160 A C 1.763 179.426 177.584 0.132 0.000 1.181 160 A CA 1.233 53.190 52.037 -0.133 0.000 0.623 160 A CB -0.573 18.188 19.000 -0.398 0.000 0.818 160 A HN 0.252 nan 8.150 nan 0.000 0.443 161 F N 0.250 120.314 119.950 0.189 0.000 2.416 161 F HA 0.024 4.574 4.527 0.038 0.000 0.296 161 F C 1.947 177.901 175.800 0.257 0.000 1.099 161 F CA 0.549 58.725 58.000 0.292 0.000 1.427 161 F CB -1.116 38.012 39.000 0.215 0.000 1.079 161 F HN 0.176 nan 8.300 nan 0.000 0.536 162 N N 0.091 119.016 118.700 0.376 0.000 2.192 162 N HA -0.240 4.523 4.740 0.039 0.000 0.188 162 N C 1.732 177.303 175.510 0.102 0.000 1.013 162 N CA 0.957 54.144 53.050 0.228 0.000 0.863 162 N CB -0.721 37.881 38.487 0.193 0.000 0.990 162 N HN 0.208 nan 8.380 nan 0.000 0.430 163 F N -0.039 119.846 119.950 -0.108 0.000 2.216 163 F HA -0.140 4.410 4.527 0.038 0.000 0.300 163 F C 0.879 176.390 175.800 -0.482 0.000 1.085 163 F CA 1.140 58.926 58.000 -0.357 0.000 1.326 163 F CB -0.196 38.456 39.000 -0.580 0.000 1.027 163 F HN 0.086 nan 8.300 nan 0.000 0.497 164 Y N 0.813 121.158 120.300 0.074 0.000 2.470 164 Y HA 0.172 4.745 4.550 0.038 0.000 0.284 164 Y C 0.480 176.318 175.900 -0.104 0.000 1.188 164 Y CA -0.147 57.932 58.100 -0.034 0.000 1.269 164 Y CB -1.280 37.231 38.460 0.085 0.000 1.094 164 Y HN 0.089 nan 8.280 nan 0.000 0.518 165 E N 0.268 120.428 120.200 -0.068 0.000 2.183 165 E HA -0.216 4.158 4.350 0.039 0.000 0.196 165 E C -2.548 173.980 176.600 -0.121 0.000 1.364 165 E CA -0.165 56.178 56.400 -0.096 0.000 0.700 165 E CB -1.119 28.514 29.700 -0.112 0.000 1.106 165 E HN 0.346 nan 8.360 nan 0.000 0.347 166 P HA 0.035 nan 4.420 nan 0.000 0.278 166 P C -0.527 176.524 177.300 -0.415 0.000 1.266 166 P CA -0.371 62.542 63.100 -0.312 0.000 0.807 166 P CB 0.910 32.360 31.700 -0.416 0.000 1.094 167 Q N 1.190 120.812 119.800 -0.298 0.000 2.314 167 Q HA 0.258 4.622 4.340 0.039 0.000 0.259 167 Q C -1.183 174.717 176.000 -0.166 0.000 0.951 167 Q CA -0.549 55.148 55.803 -0.176 0.000 0.909 167 Q CB 0.336 29.034 28.738 -0.067 0.000 1.236 167 Q HN 0.440 nan 8.270 nan 0.000 0.444 168 Y N 3.288 123.621 120.300 0.056 0.000 2.310 168 Y HA 0.429 5.002 4.550 0.039 0.000 0.326 168 Y C 0.434 176.395 175.900 0.102 0.000 1.151 168 Y CA -0.606 57.501 58.100 0.012 0.000 1.195 168 Y CB 1.331 39.715 38.460 -0.127 0.000 1.210 168 Y HN 0.423 nan 8.280 nan 0.000 0.483 169 I N 3.605 124.315 120.570 0.233 0.000 2.439 169 I HA 0.206 4.399 4.170 0.039 0.000 0.285 169 I C -0.966 175.214 176.117 0.104 0.000 1.021 169 I CA -0.696 60.707 61.300 0.170 0.000 1.091 169 I CB 1.598 39.633 38.000 0.059 0.000 1.242 169 I HN 0.533 nan 8.210 nan 0.000 0.439 170 Q N 6.252 126.131 119.800 0.133 0.000 2.256 170 Q HA 0.522 4.885 4.340 0.039 0.000 0.254 170 Q C -0.877 175.157 176.000 0.056 0.000 0.916 170 Q CA -0.601 55.247 55.803 0.075 0.000 0.932 170 Q CB 2.489 31.308 28.738 0.135 0.000 1.207 170 Q HN 0.419 nan 8.270 nan 0.000 0.426 171 I N 5.015 125.591 120.570 0.011 0.000 2.382 171 I HA 0.298 4.491 4.170 0.039 0.000 0.286 171 I C -2.115 174.002 176.117 0.001 0.000 1.002 171 I CA -2.719 58.578 61.300 -0.006 0.000 1.135 171 I CB 1.057 39.027 38.000 -0.050 0.000 1.288 171 I HN 0.363 nan 8.210 nan 0.000 0.448 172 P HA 0.215 nan 4.420 nan 0.000 0.270 172 P C -0.769 176.535 177.300 0.006 0.000 1.223 172 P CA -0.135 62.993 63.100 0.046 0.000 0.785 172 P CB 1.185 32.932 31.700 0.077 0.000 0.923 173 L N 1.380 122.602 121.223 -0.002 0.000 2.322 173 L HA 0.503 4.866 4.340 0.039 0.000 0.269 173 L C 0.755 177.630 176.870 0.009 0.000 1.012 173 L CA -0.738 54.084 54.840 -0.030 0.000 0.815 173 L CB 1.496 43.496 42.059 -0.099 0.000 1.295 173 L HN 0.456 nan 8.230 nan 0.000 0.438 174 D N -1.898 118.505 120.400 0.005 0.000 2.758 174 D HA 0.145 4.808 4.640 0.039 0.000 0.262 174 D C 0.022 176.334 176.300 0.020 0.000 1.113 174 D CA -0.572 53.443 54.000 0.025 0.000 1.114 174 D CB 0.471 41.286 40.800 0.025 0.000 1.363 174 D HN 0.328 nan 8.370 nan 0.000 0.617 175 D N -0.661 119.754 120.400 0.026 0.000 2.384 175 D HA -0.071 4.592 4.640 0.039 0.000 0.222 175 D C 0.058 176.371 176.300 0.023 0.000 0.976 175 D CA 0.847 54.863 54.000 0.028 0.000 0.915 175 D CB 0.265 41.078 40.800 0.022 0.000 0.896 175 D HN 0.480 nan 8.370 nan 0.000 0.523 176 E N -0.133 120.075 120.200 0.014 0.000 2.869 176 E HA 0.387 4.760 4.350 0.039 0.000 0.207 176 E C 0.740 177.337 176.600 -0.005 0.000 0.986 176 E CA -0.378 56.028 56.400 0.010 0.000 1.131 176 E CB 0.936 30.646 29.700 0.016 0.000 1.098 176 E HN 0.140 nan 8.360 nan 0.000 0.459 177 G N 1.954 110.742 108.800 -0.020 0.000 2.568 177 G HA2 -0.319 3.664 3.960 0.039 0.000 0.222 177 G HA3 -0.319 3.664 3.960 0.039 0.000 0.222 177 G C -0.027 174.846 174.900 -0.046 0.000 1.321 177 G CA -0.340 44.731 45.100 -0.047 0.000 0.893 177 G HN 0.260 nan 8.290 nan 0.000 0.569 178 M N 0.669 120.231 119.600 -0.063 0.000 2.260 178 M HA 0.264 4.767 4.480 0.039 0.000 0.348 178 M C 0.500 176.776 176.300 -0.040 0.000 1.342 178 M CA 0.607 55.869 55.300 -0.063 0.000 1.040 178 M CB 0.026 32.575 32.600 -0.085 0.000 1.810 178 M HN 0.400 nan 8.290 nan 0.000 0.453 179 K N 4.801 125.184 120.400 -0.029 0.000 2.127 179 K HA 0.147 4.490 4.320 0.039 0.000 0.261 179 K C 0.819 177.393 176.600 -0.044 0.000 1.129 179 K CA -0.525 55.758 56.287 -0.007 0.000 0.993 179 K CB 0.223 32.729 32.500 0.010 0.000 1.410 179 K HN 0.624 nan 8.250 nan 0.000 0.380 180 V N 2.330 122.195 119.914 -0.081 0.000 2.594 180 V HA -0.265 3.878 4.120 0.039 0.000 0.253 180 V C 2.484 178.413 176.094 -0.275 0.000 1.069 180 V CA 1.800 63.942 62.300 -0.264 0.000 1.082 180 V CB -0.628 30.909 31.823 -0.476 0.000 0.680 180 V HN 0.773 nan 8.190 nan 0.000 0.469 181 E N 0.824 121.025 120.200 0.002 0.000 2.153 181 E HA -0.212 4.161 4.350 0.039 0.000 0.194 181 E C 2.064 178.688 176.600 0.039 0.000 0.988 181 E CA 1.666 58.146 56.400 0.134 0.000 0.811 181 E CB -0.461 29.356 29.700 0.196 0.000 0.746 181 E HN 0.593 nan 8.360 nan 0.000 0.466 182 I N 0.590 121.161 120.570 0.001 0.000 2.546 182 I HA -0.183 4.010 4.170 0.039 0.000 0.255 182 I C 2.511 178.600 176.117 -0.047 0.000 1.163 182 I CA 0.373 61.668 61.300 -0.008 0.000 1.457 182 I CB -0.167 37.831 38.000 -0.002 0.000 1.092 182 I HN 0.080 nan 8.210 nan 0.000 0.434 183 L N 1.142 122.308 121.223 -0.095 0.000 2.027 183 L HA -0.208 4.155 4.340 0.039 0.000 0.206 183 L C 2.419 179.199 176.870 -0.151 0.000 1.074 183 L CA 1.942 56.697 54.840 -0.142 0.000 0.745 183 L CB -0.661 41.283 42.059 -0.192 0.000 0.898 183 L HN 0.203 nan 8.230 nan 0.000 0.433 184 E N -0.591 119.536 120.200 -0.122 0.000 2.118 184 E HA -0.268 4.105 4.350 0.039 0.000 0.195 184 E C 1.962 178.535 176.600 -0.045 0.000 0.992 184 E CA 1.559 57.923 56.400 -0.059 0.000 0.804 184 E CB -0.078 29.685 29.700 0.104 0.000 0.741 184 E HN 0.661 nan 8.360 nan 0.000 0.458 185 E N 0.316 120.506 120.200 -0.017 0.000 2.031 185 E HA -0.196 4.177 4.350 0.039 0.000 0.193 185 E C 2.132 178.711 176.600 -0.035 0.000 0.994 185 E CA 1.261 57.658 56.400 -0.004 0.000 0.800 185 E CB 0.003 29.709 29.700 0.009 0.000 0.752 185 E HN 0.195 nan 8.360 nan 0.000 0.447 186 K N 0.467 120.829 120.400 -0.063 0.000 2.148 186 K HA -0.085 4.258 4.320 0.039 0.000 0.204 186 K C 2.230 178.756 176.600 -0.123 0.000 1.050 186 K CA 0.670 56.913 56.287 -0.072 0.000 0.942 186 K CB -0.061 32.398 32.500 -0.068 0.000 0.724 186 K HN 0.140 nan 8.250 nan 0.000 0.446 187 L N 1.038 122.124 121.223 -0.229 0.000 2.093 187 L HA -0.172 4.191 4.340 0.039 0.000 0.208 187 L C 2.277 178.991 176.870 -0.261 0.000 1.085 187 L CA 1.339 55.919 54.840 -0.433 0.000 0.755 187 L CB -0.231 41.254 42.059 -0.957 0.000 0.904 187 L HN 0.115 nan 8.230 nan 0.000 0.435 188 K N -0.287 120.056 120.400 -0.096 0.000 2.103 188 K HA -0.190 4.154 4.320 0.039 0.000 0.204 188 K C 2.009 178.642 176.600 0.054 0.000 1.052 188 K CA 1.064 57.401 56.287 0.083 0.000 0.945 188 K CB -0.003 32.559 32.500 0.104 0.000 0.722 188 K HN 0.266 nan 8.250 nan 0.000 0.443 189 E N 1.042 121.249 120.200 0.011 0.000 2.077 189 E HA -0.149 4.224 4.350 0.039 0.000 0.193 189 E C 1.963 178.573 176.600 0.015 0.000 0.989 189 E CA 0.776 57.184 56.400 0.013 0.000 0.800 189 E CB 0.097 29.796 29.700 -0.001 0.000 0.746 189 E HN 0.191 nan 8.360 nan 0.000 0.452 190 L N 0.692 121.916 121.223 0.000 0.000 2.056 190 L HA -0.166 4.197 4.340 0.039 0.000 0.207 190 L C 2.734 179.631 176.870 0.045 0.000 1.078 190 L CA 1.154 56.000 54.840 0.010 0.000 0.749 190 L CB -0.378 41.673 42.059 -0.013 0.000 0.901 190 L HN 0.094 nan 8.230 nan 0.000 0.433 191 K N 0.323 120.771 120.400 0.081 0.000 2.103 191 K HA -0.209 4.134 4.320 0.039 0.000 0.207 191 K C 2.262 178.910 176.600 0.080 0.000 1.048 191 K CA 1.777 58.136 56.287 0.121 0.000 0.930 191 K CB -0.053 32.577 32.500 0.216 0.000 0.716 191 K HN 0.361 nan 8.250 nan 0.000 0.444 192 S N 0.047 115.787 115.700 0.065 0.000 2.469 192 S HA -0.139 4.354 4.470 0.039 0.000 0.238 192 S C 1.375 175.997 174.600 0.036 0.000 0.998 192 S CA 0.850 59.079 58.200 0.048 0.000 0.957 192 S CB -0.062 63.162 63.200 0.040 0.000 0.764 192 S HN 0.417 nan 8.310 nan 0.000 0.514 193 Q N 0.399 120.219 119.800 0.034 0.000 2.220 193 Q HA 0.368 4.731 4.340 0.039 0.000 0.205 193 Q C 0.993 177.010 176.000 0.028 0.000 0.865 193 Q CA 0.119 55.938 55.803 0.026 0.000 0.960 193 Q CB 0.350 29.100 28.738 0.019 0.000 1.097 193 Q HN 0.715 nan 8.270 nan 0.000 0.493 194 G N 1.451 110.273 108.800 0.037 0.000 2.198 194 G HA2 -0.257 3.726 3.960 0.039 0.000 0.260 194 G HA3 -0.257 3.726 3.960 0.039 0.000 0.260 194 G C 0.071 174.994 174.900 0.039 0.000 1.025 194 G CA 0.374 45.497 45.100 0.037 0.000 0.769 194 G HN 0.047 nan 8.290 nan 0.000 0.507 195 K N 0.029 120.456 120.400 0.044 0.000 2.352 195 K HA 0.760 5.103 4.320 0.039 0.000 0.240 195 K C 0.301 176.938 176.600 0.062 0.000 1.017 195 K CA -0.423 55.889 56.287 0.041 0.000 0.851 195 K CB 1.751 34.265 32.500 0.024 0.000 1.261 195 K HN 0.589 nan 8.250 nan 0.000 0.451 196 K N -1.383 119.051 120.400 0.056 0.000 2.522 196 K HA 0.473 4.816 4.320 0.039 0.000 0.275 196 K C -1.130 175.494 176.600 0.041 0.000 1.006 196 K CA -0.950 55.388 56.287 0.083 0.000 0.890 196 K CB 1.289 33.866 32.500 0.128 0.000 1.475 196 K HN 0.101 nan 8.250 nan 0.000 0.441 197 V N 2.580 122.519 119.914 0.042 0.000 2.509 197 V HA 0.164 4.307 4.120 0.039 0.000 0.284 197 V C 0.824 176.926 176.094 0.013 0.000 1.047 197 V CA -0.569 61.704 62.300 -0.046 0.000 0.952 197 V CB 1.375 33.068 31.823 -0.218 0.000 0.988 197 V HN 0.773 nan 8.190 nan 0.000 0.469 198 K N 2.485 122.860 120.400 -0.041 0.000 2.078 198 K HA 0.237 4.580 4.320 0.039 0.000 0.203 198 K C -0.001 176.559 176.600 -0.066 0.000 1.043 198 K CA 1.012 57.288 56.287 -0.018 0.000 0.960 198 K CB 0.604 33.079 32.500 -0.041 0.000 0.761 198 K HN 0.469 nan 8.250 nan 0.000 0.448 199 V N 1.275 121.091 119.914 -0.164 0.000 2.789 199 V HA 0.304 4.447 4.120 0.039 0.000 0.311 199 V C -0.733 175.220 176.094 -0.234 0.000 1.073 199 V CA -0.962 61.219 62.300 -0.199 0.000 0.921 199 V CB 2.379 34.041 31.823 -0.267 0.000 1.009 199 V HN -0.202 nan 8.190 nan 0.000 0.426 200 V N 4.096 123.883 119.914 -0.210 0.000 2.357 200 V HA 0.386 4.529 4.120 0.039 0.000 0.284 200 V C -0.986 175.098 176.094 -0.017 0.000 1.018 200 V CA -0.635 61.537 62.300 -0.213 0.000 0.841 200 V CB 1.288 32.890 31.823 -0.367 0.000 0.991 200 V HN 0.798 nan 8.190 nan 0.000 0.437 201 Y N 5.066 125.326 120.300 -0.067 0.000 2.331 201 Y HA 0.701 5.274 4.550 0.038 0.000 0.338 201 Y C 0.338 176.233 175.900 -0.008 0.000 0.992 201 Y CA -0.192 57.917 58.100 0.015 0.000 1.121 201 Y CB 1.602 40.158 38.460 0.160 0.000 1.184 201 Y HN 0.749 nan 8.280 nan 0.000 0.469 202 T N 2.410 116.548 114.554 -0.694 0.000 2.900 202 T HA 0.599 4.973 4.350 0.039 0.000 0.303 202 T C -1.634 172.695 174.700 -0.618 0.000 1.142 202 T CA -0.928 60.838 62.100 -0.557 0.000 1.007 202 T CB 1.343 70.053 68.868 -0.263 0.000 1.156 202 T HN 0.374 nan 8.240 nan 0.000 0.490 203 V N 3.682 123.365 119.914 -0.385 0.000 2.266 203 V HA 0.349 4.492 4.120 0.039 0.000 0.266 203 V C -1.488 174.514 176.094 -0.153 0.000 1.036 203 V CA -1.640 60.529 62.300 -0.217 0.000 0.828 203 V CB 0.962 32.768 31.823 -0.028 0.000 1.081 203 V HN 0.824 nan 8.190 nan 0.000 0.449 204 P HA -0.007 nan 4.420 nan 0.000 0.226 204 P C 0.447 177.642 177.300 -0.175 0.000 1.153 204 P CA 0.801 63.814 63.100 -0.146 0.000 0.777 204 P CB 0.401 32.024 31.700 -0.129 0.000 0.794 205 T N 1.011 115.438 114.554 -0.212 0.000 2.841 205 T HA 0.402 4.775 4.350 0.039 0.000 0.285 205 T C -0.572 173.939 174.700 -0.316 0.000 0.991 205 T CA -0.382 61.454 62.100 -0.440 0.000 0.966 205 T CB 0.424 68.931 68.868 -0.601 0.000 0.962 205 T HN -0.174 nan 8.240 nan 0.000 0.438 206 F N 0.654 120.623 119.950 0.032 0.000 2.829 206 F HA -0.197 4.354 4.527 0.039 0.000 0.237 206 F C 0.928 176.730 175.800 0.003 0.000 1.017 206 F CA -0.148 57.860 58.000 0.012 0.000 0.882 206 F CB -2.000 37.001 39.000 0.001 0.000 0.795 206 F HN 0.670 nan 8.300 nan 0.000 0.848 207 Q N 1.259 121.109 119.800 0.084 0.000 2.369 207 Q HA -0.032 4.331 4.340 0.039 0.000 0.295 207 Q C 0.486 176.426 176.000 -0.101 0.000 1.075 207 Q CA 0.093 55.893 55.803 -0.006 0.000 0.941 207 Q CB 0.533 29.189 28.738 -0.136 0.000 1.260 207 Q HN 0.450 nan 8.270 nan 0.000 0.417 208 N N 4.308 122.914 118.700 -0.157 0.000 2.425 208 N HA 0.253 5.017 4.740 0.039 0.000 0.268 208 N C -2.258 172.846 175.510 -0.677 0.000 0.991 208 N CA -2.116 50.630 53.050 -0.508 0.000 0.931 208 N CB 1.443 39.577 38.487 -0.589 0.000 1.130 208 N HN 0.365 nan 8.380 nan 0.000 0.493 209 P HA 0.161 nan 4.420 nan 0.000 0.268 209 P C 0.577 177.447 177.300 -0.717 0.000 1.248 209 P CA 0.121 62.554 63.100 -1.112 0.000 0.851 209 P CB 0.498 31.198 31.700 -1.667 0.000 1.238 210 A N 0.981 123.287 122.820 -0.857 0.000 2.070 210 A HA 0.198 4.541 4.320 0.039 0.000 0.220 210 A C 1.878 179.373 177.584 -0.147 0.000 1.159 210 A CA 1.428 53.047 52.037 -0.696 0.000 0.656 210 A CB -1.867 16.671 19.000 -0.769 0.000 0.800 210 A HN 0.277 nan 8.150 nan 0.000 0.453 211 G N -1.625 107.136 108.800 -0.065 0.000 2.203 211 G HA2 -0.145 3.838 3.960 0.039 0.000 0.263 211 G HA3 -0.145 3.838 3.960 0.039 0.000 0.263 211 G C 0.280 175.255 174.900 0.125 0.000 1.012 211 G CA 0.585 45.749 45.100 0.107 0.000 0.749 211 G HN 1.287 nan 8.290 nan 0.000 0.512 212 V N -0.504 119.430 119.914 0.033 0.000 2.975 212 V HA 0.901 5.045 4.120 0.039 0.000 0.318 212 V C 0.293 176.397 176.094 0.017 0.000 1.077 212 V CA 0.233 62.557 62.300 0.040 0.000 1.000 212 V CB 2.290 34.104 31.823 -0.016 0.000 1.066 212 V HN 0.338 nan 8.190 nan 0.000 0.452 213 T N 5.662 120.222 114.554 0.010 0.000 2.841 213 T HA 0.367 4.741 4.350 0.039 0.000 0.285 213 T C -0.341 174.328 174.700 -0.051 0.000 0.991 213 T CA -0.285 61.781 62.100 -0.057 0.000 0.966 213 T CB 1.201 70.026 68.868 -0.071 0.000 0.962 213 T HN 0.774 nan 8.240 nan 0.000 0.438 214 M N 5.042 124.597 119.600 -0.074 0.000 2.269 214 M HA 0.135 4.638 4.480 0.039 0.000 0.350 214 M C 0.839 177.118 176.300 -0.036 0.000 1.429 214 M CA -0.157 55.113 55.300 -0.051 0.000 1.063 214 M CB 0.175 32.737 32.600 -0.062 0.000 1.841 214 M HN 0.720 nan 8.290 nan 0.000 0.455 215 N N 3.283 121.977 118.700 -0.010 0.000 2.399 215 N HA -0.013 4.750 4.740 0.039 0.000 0.250 215 N C 0.211 175.724 175.510 0.005 0.000 1.272 215 N CA -0.589 52.461 53.050 0.000 0.000 0.928 215 N CB 0.706 39.201 38.487 0.014 0.000 1.158 215 N HN 0.796 nan 8.380 nan 0.000 0.463 216 E N 0.255 120.458 120.200 0.004 0.000 2.097 216 E HA -0.262 4.111 4.350 0.039 0.000 0.196 216 E C 0.622 177.237 176.600 0.025 0.000 1.000 216 E CA 1.626 58.030 56.400 0.007 0.000 0.804 216 E CB 0.024 29.727 29.700 0.003 0.000 0.740 216 E HN 0.564 nan 8.360 nan 0.000 0.454 217 D N -0.180 120.239 120.400 0.033 0.000 2.144 217 D HA -0.137 4.526 4.640 0.039 0.000 0.199 217 D C 1.976 178.342 176.300 0.110 0.000 0.984 217 D CA 0.894 54.924 54.000 0.049 0.000 0.834 217 D CB -0.141 40.679 40.800 0.033 0.000 0.955 217 D HN 0.165 nan 8.370 nan 0.000 0.465 218 R N 0.232 120.799 120.500 0.112 0.000 2.148 218 R HA 0.080 4.443 4.340 0.039 0.000 0.223 218 R C 2.364 178.727 176.300 0.104 0.000 1.088 218 R CA 0.449 56.643 56.100 0.155 0.000 0.985 218 R CB 0.162 30.515 30.300 0.089 0.000 0.880 218 R HN 0.124 nan 8.270 nan 0.000 0.451 219 R N 0.599 121.136 120.500 0.061 0.000 2.066 219 R HA -0.077 4.286 4.340 0.039 0.000 0.232 219 R C 2.036 178.375 176.300 0.064 0.000 1.131 219 R CA 1.356 57.478 56.100 0.037 0.000 0.955 219 R CB -0.074 30.231 30.300 0.009 0.000 0.851 219 R HN 0.112 nan 8.270 nan 0.000 0.432 220 K N -0.031 120.415 120.400 0.078 0.000 2.057 220 K HA -0.189 4.154 4.320 0.039 0.000 0.207 220 K C 2.008 178.700 176.600 0.154 0.000 1.049 220 K CA 1.437 57.774 56.287 0.083 0.000 0.931 220 K CB -0.290 32.245 32.500 0.058 0.000 0.714 220 K HN 0.295 nan 8.250 nan 0.000 0.440 221 Y N 1.451 121.762 120.300 0.017 0.000 2.165 221 Y HA -0.255 4.318 4.550 0.038 0.000 0.286 221 Y C 2.136 178.068 175.900 0.053 0.000 1.155 221 Y CA 0.673 58.791 58.100 0.031 0.000 1.164 221 Y CB 0.081 38.558 38.460 0.029 0.000 0.978 221 Y HN 0.060 nan 8.280 nan 0.000 0.513 222 L N 0.180 121.462 121.223 0.098 0.000 2.046 222 L HA -0.265 4.098 4.340 0.039 0.000 0.208 222 L C 2.213 179.137 176.870 0.089 0.000 1.077 222 L CA 1.315 56.177 54.840 0.036 0.000 0.747 222 L CB -0.405 41.672 42.059 0.030 0.000 0.896 222 L HN 0.369 nan 8.230 nan 0.000 0.432 223 L N -0.561 120.703 121.223 0.068 0.000 2.131 223 L HA -0.229 4.135 4.340 0.039 0.000 0.210 223 L C 2.407 179.275 176.870 -0.005 0.000 1.092 223 L CA 1.220 56.072 54.840 0.019 0.000 0.759 223 L CB -0.470 41.601 42.059 0.019 0.000 0.903 223 L HN 0.316 nan 8.230 nan 0.000 0.435 224 E N 0.228 120.467 120.200 0.065 0.000 2.072 224 E HA -0.188 4.185 4.350 0.039 0.000 0.191 224 E C 2.336 178.969 176.600 0.055 0.000 0.985 224 E CA 0.966 57.407 56.400 0.068 0.000 0.801 224 E CB -0.076 29.709 29.700 0.142 0.000 0.750 224 E HN 0.455 nan 8.360 nan 0.000 0.452 225 L N 0.449 121.739 121.223 0.112 0.000 2.141 225 L HA -0.124 4.239 4.340 0.039 0.000 0.209 225 L C 2.537 179.300 176.870 -0.178 0.000 1.094 225 L CA 0.710 55.654 54.840 0.175 0.000 0.763 225 L CB -0.423 41.792 42.059 0.261 0.000 0.908 225 L HN 0.149 nan 8.230 nan 0.000 0.437 226 A N 0.333 122.841 122.820 -0.520 0.000 1.933 226 A HA -0.215 4.128 4.320 0.039 0.000 0.218 226 A C 2.541 179.716 177.584 -0.681 0.000 1.175 226 A CA 2.104 53.393 52.037 -1.248 0.000 0.628 226 A CB -0.567 18.071 19.000 -0.605 0.000 0.814 226 A HN 0.522 nan 8.150 nan 0.000 0.444 227 S N -0.762 114.744 115.700 -0.324 0.000 2.395 227 S HA -0.099 4.394 4.470 0.039 0.000 0.225 227 S C 1.871 176.362 174.600 -0.181 0.000 1.027 227 S CA 1.093 59.172 58.200 -0.201 0.000 0.965 227 S CB -0.350 62.779 63.200 -0.119 0.000 0.812 227 S HN 0.657 nan 8.310 nan 0.000 0.482 228 E N 0.182 120.279 120.200 -0.170 0.000 2.072 228 E HA -0.128 4.246 4.350 0.039 0.000 0.191 228 E C 0.873 177.249 176.600 -0.373 0.000 0.985 228 E CA 1.088 57.344 56.400 -0.240 0.000 0.801 228 E CB -0.111 29.461 29.700 -0.215 0.000 0.750 228 E HN 0.762 nan 8.360 nan 0.000 0.452 229 Y N 0.147 120.386 120.300 -0.103 0.000 2.458 229 Y HA 0.129 4.702 4.550 0.039 0.000 0.256 229 Y C -0.160 175.726 175.900 -0.023 0.000 1.159 229 Y CA 0.253 58.356 58.100 0.005 0.000 1.261 229 Y CB 0.517 39.094 38.460 0.195 0.000 1.119 229 Y HN 0.008 nan 8.280 nan 0.000 0.524 230 D N 0.923 121.268 120.400 -0.091 0.000 2.927 230 D HA -0.229 4.434 4.640 0.039 0.000 0.236 230 D C -0.922 175.395 176.300 0.028 0.000 1.163 230 D CA 0.765 54.718 54.000 -0.079 0.000 0.801 230 D CB -1.165 39.630 40.800 -0.009 0.000 0.975 230 D HN 0.282 nan 8.370 nan 0.000 0.413 231 F N -0.607 119.363 119.950 0.034 0.000 2.664 231 F HA 0.757 5.307 4.527 0.038 0.000 0.329 231 F C -0.203 175.570 175.800 -0.046 0.000 1.090 231 F CA -1.663 56.333 58.000 -0.008 0.000 0.978 231 F CB 0.912 39.907 39.000 -0.009 0.000 1.378 231 F HN -0.080 nan 8.300 nan 0.000 0.495 232 I N 1.723 122.454 120.570 0.268 0.000 2.498 232 I HA 0.528 4.721 4.170 0.039 0.000 0.301 232 I C -0.911 175.302 176.117 0.160 0.000 0.984 232 I CA -1.279 60.068 61.300 0.078 0.000 1.204 232 I CB 1.985 39.855 38.000 -0.217 0.000 1.362 232 I HN 0.382 nan 8.210 nan 0.000 0.471 233 V N 6.505 126.487 119.914 0.114 0.000 2.417 233 V HA 0.319 4.462 4.120 0.039 0.000 0.291 233 V C -0.168 175.948 176.094 0.037 0.000 1.024 233 V CA -0.650 61.710 62.300 0.101 0.000 0.861 233 V CB 1.876 33.776 31.823 0.128 0.000 0.985 233 V HN 0.354 nan 8.190 nan 0.000 0.436 234 V N 4.751 124.686 119.914 0.035 0.000 2.347 234 V HA 0.377 4.520 4.120 0.039 0.000 0.280 234 V C 0.120 176.194 176.094 -0.033 0.000 1.021 234 V CA -0.473 61.864 62.300 0.063 0.000 0.847 234 V CB 1.516 33.472 31.823 0.222 0.000 0.990 234 V HN 0.955 nan 8.190 nan 0.000 0.444 235 E N 3.833 124.007 120.200 -0.043 0.000 2.073 235 E HA 0.241 4.615 4.350 0.039 0.000 0.269 235 E C -1.111 175.345 176.600 -0.241 0.000 0.917 235 E CA -0.617 55.709 56.400 -0.123 0.000 0.757 235 E CB 0.938 30.649 29.700 0.018 0.000 1.111 235 E HN 0.644 nan 8.360 nan 0.000 0.410 236 D N 3.940 124.154 120.400 -0.310 0.000 2.313 236 D HA 0.129 4.792 4.640 0.039 0.000 0.239 236 D C -1.177 174.928 176.300 -0.325 0.000 1.142 236 D CA -0.290 53.521 54.000 -0.315 0.000 0.847 236 D CB 1.230 41.902 40.800 -0.215 0.000 1.082 236 D HN 0.411 nan 8.370 nan 0.000 0.480 237 D N 4.253 124.384 120.400 -0.448 0.000 2.513 237 D HA 0.301 4.964 4.640 0.039 0.000 0.295 237 D C -1.984 174.120 176.300 -0.327 0.000 1.202 237 D CA -1.617 52.185 54.000 -0.330 0.000 0.849 237 D CB 1.248 41.877 40.800 -0.285 0.000 1.116 237 D HN 0.119 nan 8.370 nan 0.000 0.502 238 P HA 0.001 nan 4.420 nan 0.000 0.221 238 P C 0.360 177.415 177.300 -0.409 0.000 1.155 238 P CA 0.695 63.469 63.100 -0.543 0.000 0.812 238 P CB 0.128 31.320 31.700 -0.847 0.000 0.801 239 Y N -1.385 119.003 120.300 0.146 0.000 2.458 239 Y HA 0.378 4.953 4.550 0.041 0.000 0.256 239 Y C 2.419 178.534 175.900 0.358 0.000 1.159 239 Y CA -0.073 58.179 58.100 0.255 0.000 1.261 239 Y CB -1.246 37.399 38.460 0.309 0.000 1.119 239 Y HN -0.122 nan 8.280 nan 0.000 0.524 240 G N 0.746 109.719 108.800 0.288 0.000 2.513 240 G HA2 -0.277 3.706 3.960 0.039 0.000 0.219 240 G HA3 -0.277 3.706 3.960 0.039 0.000 0.219 240 G C 1.601 176.732 174.900 0.386 0.000 1.160 240 G CA 1.243 46.466 45.100 0.206 0.000 0.767 240 G HN 0.253 nan 8.290 nan 0.000 0.571 241 E N 0.124 120.566 120.200 0.403 0.000 2.418 241 E HA 0.048 4.421 4.350 0.039 0.000 0.197 241 E C 1.580 178.381 176.600 0.334 0.000 1.026 241 E CA 0.084 56.727 56.400 0.405 0.000 0.862 241 E CB -0.104 29.873 29.700 0.461 0.000 0.799 241 E HN 0.428 nan 8.360 nan 0.000 0.518 242 L N 1.832 123.247 121.223 0.319 0.000 2.727 242 L HA 0.160 4.523 4.340 0.039 0.000 0.237 242 L C 0.755 177.317 176.870 -0.514 0.000 1.370 242 L CA -0.172 54.723 54.840 0.090 0.000 1.248 242 L CB -0.316 41.850 42.059 0.179 0.000 1.556 242 L HN -0.232 nan 8.230 nan 0.000 0.420 243 R N -0.116 120.257 120.500 -0.212 0.000 2.254 243 R HA 0.161 4.524 4.340 0.039 0.000 0.318 243 R C -0.049 176.079 176.300 -0.286 0.000 1.031 243 R CA -0.284 55.624 56.100 -0.320 0.000 0.905 243 R CB 0.684 31.079 30.300 0.158 0.000 1.050 243 R HN 0.148 nan 8.270 nan 0.000 0.456 244 Y N 1.127 121.395 120.300 -0.053 0.000 2.524 244 Y HA 0.218 4.791 4.550 0.038 0.000 0.270 244 Y C 0.624 176.530 175.900 0.009 0.000 1.094 244 Y CA -0.207 57.888 58.100 -0.008 0.000 1.276 244 Y CB 0.483 38.919 38.460 -0.040 0.000 1.130 244 Y HN 0.578 nan 8.280 nan 0.000 0.536 245 S N -1.577 114.184 115.700 0.100 0.000 2.656 245 S HA 0.768 5.261 4.470 0.039 0.000 0.273 245 S C 0.062 174.716 174.600 0.091 0.000 1.168 245 S CA -0.523 57.732 58.200 0.092 0.000 0.817 245 S CB 1.908 65.156 63.200 0.081 0.000 1.146 245 S HN 0.882 nan 8.310 nan 0.000 0.475 246 G N 1.099 109.948 108.800 0.082 0.000 2.760 246 G HA2 -0.076 3.907 3.960 0.039 0.000 0.246 246 G HA3 -0.076 3.907 3.960 0.039 0.000 0.246 246 G C -1.317 173.635 174.900 0.086 0.000 1.359 246 G CA -0.546 44.605 45.100 0.085 0.000 0.861 246 G HN 0.976 nan 8.290 nan 0.000 0.541 247 N N 1.491 120.237 118.700 0.077 0.000 2.456 247 N HA 0.585 5.348 4.740 0.039 0.000 0.296 247 N C -2.338 173.218 175.510 0.076 0.000 1.102 247 N CA -1.013 52.078 53.050 0.069 0.000 0.924 247 N CB 1.618 40.133 38.487 0.048 0.000 1.186 247 N HN 0.555 nan 8.380 nan 0.000 0.492 248 P HA -0.010 nan 4.420 nan 0.000 0.265 248 P C -0.044 177.275 177.300 0.032 0.000 1.193 248 P CA 0.139 63.283 63.100 0.073 0.000 0.765 248 P CB 0.718 32.471 31.700 0.087 0.000 0.823 249 E N 3.267 123.464 120.200 -0.006 0.000 2.314 249 E HA 0.240 4.613 4.350 0.039 0.000 0.262 249 E C -0.615 175.956 176.600 -0.048 0.000 1.093 249 E CA -0.686 55.692 56.400 -0.037 0.000 0.908 249 E CB 1.031 30.680 29.700 -0.085 0.000 1.091 249 E HN 0.326 nan 8.360 nan 0.000 0.425 250 K N 1.293 121.665 120.400 -0.046 0.000 2.201 250 K HA 0.225 4.568 4.320 0.039 0.000 0.278 250 K C 0.028 176.579 176.600 -0.082 0.000 1.027 250 K CA -0.831 55.426 56.287 -0.050 0.000 0.909 250 K CB 0.965 33.447 32.500 -0.030 0.000 1.062 250 K HN 0.255 nan 8.250 nan 0.000 0.465 251 K N 2.639 122.967 120.400 -0.120 0.000 2.355 251 K HA 0.063 4.406 4.320 0.039 0.000 0.270 251 K C 1.336 177.895 176.600 -0.069 0.000 1.003 251 K CA 0.167 56.374 56.287 -0.133 0.000 0.957 251 K CB 0.514 32.861 32.500 -0.255 0.000 0.939 251 K HN 0.568 nan 8.250 nan 0.000 0.482 252 I N 1.358 121.910 120.570 -0.029 0.000 2.361 252 I HA -0.285 3.908 4.170 0.039 0.000 0.251 252 I C 2.136 178.252 176.117 -0.002 0.000 1.133 252 I CA 1.120 62.416 61.300 -0.007 0.000 1.413 252 I CB -0.202 37.803 38.000 0.009 0.000 1.073 252 I HN 0.500 nan 8.210 nan 0.000 0.424 253 K N 1.801 122.200 120.400 -0.002 0.000 2.211 253 K HA -0.060 4.283 4.320 0.039 0.000 0.203 253 K C 1.966 178.534 176.600 -0.055 0.000 1.050 253 K CA 1.432 57.708 56.287 -0.018 0.000 0.945 253 K CB -0.270 32.196 32.500 -0.057 0.000 0.732 253 K HN 0.275 nan 8.250 nan 0.000 0.451 254 A N 0.117 122.890 122.820 -0.078 0.000 2.015 254 A HA 0.013 4.356 4.320 0.039 0.000 0.219 254 A C 1.712 179.276 177.584 -0.032 0.000 1.163 254 A CA 1.061 53.063 52.037 -0.058 0.000 0.646 254 A CB -0.372 18.594 19.000 -0.056 0.000 0.806 254 A HN 0.298 nan 8.150 nan 0.000 0.448 255 L N 0.254 121.462 121.223 -0.024 0.000 2.611 255 L HA 0.110 4.473 4.340 0.039 0.000 0.229 255 L C 0.213 177.079 176.870 -0.007 0.000 1.137 255 L CA -0.157 54.675 54.840 -0.012 0.000 0.901 255 L CB -0.449 41.606 42.059 -0.006 0.000 1.098 255 L HN 0.420 nan 8.230 nan 0.000 0.456 256 D N -0.782 119.613 120.400 -0.008 0.000 2.348 256 D HA 0.017 4.680 4.640 0.039 0.000 0.253 256 D C 0.623 176.920 176.300 -0.004 0.000 1.161 256 D CA 0.072 54.071 54.000 -0.002 0.000 0.876 256 D CB 0.753 41.557 40.800 0.007 0.000 1.160 256 D HN -0.069 nan 8.370 nan 0.000 0.459 257 N N 2.621 121.317 118.700 -0.006 0.000 2.419 257 N HA -0.016 4.747 4.740 0.039 0.000 0.216 257 N C 0.388 175.894 175.510 -0.007 0.000 1.118 257 N CA 0.167 53.212 53.050 -0.007 0.000 0.850 257 N CB 0.316 38.797 38.487 -0.010 0.000 1.292 257 N HN 0.605 nan 8.380 nan 0.000 0.467 258 E N 0.538 120.731 120.200 -0.010 0.000 2.479 258 E HA 0.200 4.574 4.350 0.039 0.000 0.193 258 E C 0.355 176.954 176.600 -0.001 0.000 1.049 258 E CA 0.079 56.472 56.400 -0.011 0.000 0.870 258 E CB 0.364 30.048 29.700 -0.027 0.000 0.944 258 E HN 0.293 nan 8.360 nan 0.000 0.492 259 G N 2.453 111.257 108.800 0.007 0.000 2.221 259 G HA2 -0.347 3.636 3.960 0.039 0.000 0.265 259 G HA3 -0.347 3.636 3.960 0.039 0.000 0.265 259 G C 0.694 175.609 174.900 0.025 0.000 1.041 259 G CA 0.334 45.447 45.100 0.022 0.000 0.807 259 G HN 0.259 nan 8.290 nan 0.000 0.502 260 R N -1.208 119.297 120.500 0.008 0.000 2.317 260 R HA 0.281 4.644 4.340 0.039 0.000 0.208 260 R C 0.690 177.002 176.300 0.019 0.000 0.914 260 R CA 0.347 56.447 56.100 -0.000 0.000 1.060 260 R CB 0.602 30.877 30.300 -0.042 0.000 1.015 260 R HN 0.337 nan 8.270 nan 0.000 0.498 261 V N 1.799 121.735 119.914 0.038 0.000 2.435 261 V HA 0.326 4.469 4.120 0.039 0.000 0.290 261 V C -0.017 176.130 176.094 0.088 0.000 1.030 261 V CA -0.648 61.687 62.300 0.059 0.000 0.881 261 V CB 2.114 33.977 31.823 0.067 0.000 0.983 261 V HN 0.089 nan 8.190 nan 0.000 0.445 262 I N 4.891 125.515 120.570 0.090 0.000 2.328 262 I HA 0.335 4.529 4.170 0.039 0.000 0.287 262 I C -0.964 175.247 176.117 0.156 0.000 1.012 262 I CA -0.554 60.821 61.300 0.125 0.000 1.195 262 I CB 1.030 39.087 38.000 0.095 0.000 1.350 262 I HN 0.627 nan 8.210 nan 0.000 0.464 263 Y N 7.739 128.079 120.300 0.066 0.000 2.326 263 Y HA 0.584 5.157 4.550 0.038 0.000 0.337 263 Y C -0.975 174.953 175.900 0.047 0.000 1.023 263 Y CA -0.502 57.630 58.100 0.054 0.000 1.143 263 Y CB 0.851 39.366 38.460 0.092 0.000 1.183 263 Y HN 0.373 nan 8.280 nan 0.000 0.485 264 L N 6.856 127.739 121.223 -0.566 0.000 2.322 264 L HA 0.761 5.124 4.340 0.039 0.000 0.281 264 L C 0.297 176.580 176.870 -0.979 0.000 1.014 264 L CA -0.753 53.744 54.840 -0.572 0.000 0.815 264 L CB 1.575 43.412 42.059 -0.370 0.000 1.247 264 L HN 0.847 nan 8.230 nan 0.000 0.421 265 G N 0.374 108.439 108.800 -1.225 0.000 2.658 265 G HA2 0.700 4.683 3.960 0.039 0.000 0.292 265 G HA3 0.700 4.683 3.960 0.039 0.000 0.292 265 G C -1.388 172.365 174.900 -1.911 0.000 1.320 265 G CA -0.397 43.761 45.100 -1.570 0.000 0.933 265 G HN 0.459 nan 8.290 nan 0.000 0.476 266 T N -1.454 112.178 114.554 -1.536 0.000 2.830 266 T HA 0.445 4.818 4.350 0.039 0.000 0.322 266 T C -0.716 173.728 174.700 -0.427 0.000 1.501 266 T CA -0.517 61.032 62.100 -0.918 0.000 1.036 266 T CB 1.016 69.622 68.868 -0.437 0.000 1.379 266 T HN 0.286 nan 8.240 nan 0.000 0.493 267 F N 1.415 121.428 119.950 0.105 0.000 2.765 267 F HA 0.211 4.761 4.527 0.038 0.000 0.302 267 F C 2.616 178.510 175.800 0.157 0.000 1.111 267 F CA -0.235 57.906 58.000 0.235 0.000 1.359 267 F CB 0.299 39.453 39.000 0.257 0.000 1.097 267 F HN 0.493 nan 8.300 nan 0.000 0.577 268 S N 0.488 116.324 115.700 0.225 0.000 2.369 268 S HA -0.209 4.284 4.470 0.039 0.000 0.225 268 S C 2.005 176.742 174.600 0.229 0.000 1.043 268 S CA 1.505 59.811 58.200 0.176 0.000 1.074 268 S CB -0.132 63.123 63.200 0.091 0.000 0.962 268 S HN 0.225 nan 8.310 nan 0.000 0.433 269 K N 0.438 120.978 120.400 0.233 0.000 2.426 269 K HA 0.310 4.653 4.320 0.039 0.000 0.193 269 K C 1.417 178.251 176.600 0.390 0.000 1.028 269 K CA 0.250 56.727 56.287 0.318 0.000 1.047 269 K CB -0.088 32.597 32.500 0.308 0.000 0.821 269 K HN 0.407 nan 8.250 nan 0.000 0.513 270 I N 0.150 120.962 120.570 0.404 0.000 4.057 270 I HA 0.008 4.201 4.170 0.039 0.000 0.334 270 I C 0.852 177.306 176.117 0.562 0.000 1.308 270 I CA 0.134 61.731 61.300 0.496 0.000 1.125 270 I CB 0.494 38.804 38.000 0.516 0.000 1.034 270 I HN -0.014 nan 8.210 nan 0.000 0.401 271 L N 0.450 121.906 121.223 0.388 0.000 3.610 271 L HA 0.716 5.079 4.340 0.039 0.000 0.178 271 L C -0.698 176.191 176.870 0.032 0.000 1.158 271 L CA 0.662 55.548 54.840 0.076 0.000 0.852 271 L CB 0.513 42.486 42.059 -0.142 0.000 1.595 271 L HN -0.099 nan 8.230 nan 0.000 0.621 272 A N -0.949 121.866 122.820 -0.009 0.000 2.565 272 A HA 0.637 4.980 4.320 0.039 0.000 0.298 272 A C -2.524 174.978 177.584 -0.136 0.000 1.062 272 A CA -0.281 51.566 52.037 -0.317 0.000 0.723 272 A CB 0.316 18.863 19.000 -0.755 0.000 1.282 272 A HN 0.189 nan 8.150 nan 0.000 0.400 273 P HA -0.059 nan 4.420 nan 0.000 0.218 273 P C 1.809 179.050 177.300 -0.098 0.000 1.148 273 P CA 2.018 65.106 63.100 -0.018 0.000 0.822 273 P CB 0.252 31.976 31.700 0.041 0.000 0.784 274 G N -1.078 107.557 108.800 -0.275 0.000 2.545 274 G HA2 -0.289 3.695 3.960 0.039 0.000 0.222 274 G HA3 -0.289 3.695 3.960 0.039 0.000 0.222 274 G C 1.210 175.896 174.900 -0.357 0.000 1.126 274 G CA 0.718 45.594 45.100 -0.373 0.000 0.754 274 G HN 0.248 nan 8.290 nan 0.000 0.583 275 F N -0.307 119.594 119.950 -0.081 0.000 2.293 275 F HA 0.201 4.751 4.527 0.038 0.000 0.297 275 F C 1.199 177.006 175.800 0.013 0.000 1.089 275 F CA 0.401 58.381 58.000 -0.034 0.000 1.377 275 F CB 0.260 39.218 39.000 -0.069 0.000 1.051 275 F HN -0.123 nan 8.300 nan 0.000 0.511 276 R N 0.775 121.384 120.500 0.181 0.000 3.084 276 R HA -0.178 4.186 4.340 0.039 0.000 0.258 276 R C -1.564 174.839 176.300 0.172 0.000 0.914 276 R CA 0.283 56.463 56.100 0.133 0.000 0.646 276 R CB -2.784 27.561 30.300 0.075 0.000 1.330 276 R HN 0.266 nan 8.270 nan 0.000 0.465 277 I N -0.248 120.470 120.570 0.246 0.000 2.478 277 I HA 0.593 4.786 4.170 0.039 0.000 0.287 277 I C 0.975 177.289 176.117 0.328 0.000 1.042 277 I CA -0.156 61.330 61.300 0.310 0.000 1.067 277 I CB 2.261 40.498 38.000 0.396 0.000 1.233 277 I HN 0.342 nan 8.210 nan 0.000 0.431 278 G N 3.921 112.837 108.800 0.194 0.000 3.140 278 G HA2 0.807 4.790 3.960 0.039 0.000 0.271 278 G HA3 0.807 4.790 3.960 0.039 0.000 0.271 278 G C -2.103 172.928 174.900 0.218 0.000 1.370 278 G CA -0.669 44.414 45.100 -0.027 0.000 1.014 278 G HN 0.651 nan 8.290 nan 0.000 0.541 279 W N -2.001 119.305 121.300 0.009 0.000 3.137 279 W HA 0.760 5.443 4.660 0.039 0.000 0.324 279 W C -1.179 175.369 176.519 0.048 0.000 1.253 279 W CA -1.438 55.938 57.345 0.052 0.000 1.183 279 W CB 1.689 31.198 29.460 0.081 0.000 1.424 279 W HN 0.554 nan 8.180 nan 0.000 0.566 280 M N 3.237 123.036 119.600 0.333 0.000 2.204 280 M HA 0.656 5.159 4.480 0.039 0.000 0.293 280 M C -2.170 174.316 176.300 0.310 0.000 0.994 280 M CA -0.733 54.708 55.300 0.235 0.000 0.925 280 M CB 1.736 34.425 32.600 0.149 0.000 1.577 280 M HN 0.434 nan 8.290 nan 0.000 0.439 281 V N 4.461 124.586 119.914 0.352 0.000 2.540 281 V HA 1.003 5.146 4.120 0.039 0.000 0.302 281 V C 0.239 176.470 176.094 0.229 0.000 1.035 281 V CA -0.219 62.261 62.300 0.299 0.000 0.873 281 V CB 1.354 33.391 31.823 0.355 0.000 0.992 281 V HN 1.070 nan 8.190 nan 0.000 0.428 282 G N 2.944 111.843 108.800 0.165 0.000 2.428 282 G HA2 0.377 4.360 3.960 0.039 0.000 0.305 282 G HA3 0.377 4.360 3.960 0.039 0.000 0.305 282 G C -1.509 173.455 174.900 0.105 0.000 1.260 282 G CA -0.668 44.512 45.100 0.134 0.000 0.853 282 G HN 0.647 nan 8.290 nan 0.000 0.480 283 D N 1.117 121.575 120.400 0.098 0.000 2.487 283 D HA 0.251 4.914 4.640 0.039 0.000 0.243 283 D C -0.318 176.031 176.300 0.081 0.000 1.154 283 D CA -0.874 53.175 54.000 0.080 0.000 0.876 283 D CB 1.433 42.282 40.800 0.081 0.000 1.161 283 D HN 0.055 nan 8.370 nan 0.000 0.478 284 P HA -0.153 nan 4.420 nan 0.000 0.218 284 P C 1.244 178.575 177.300 0.052 0.000 1.146 284 P CA 1.203 64.336 63.100 0.054 0.000 0.813 284 P CB 0.078 31.801 31.700 0.040 0.000 0.778 285 G N -0.276 108.556 108.800 0.054 0.000 2.448 285 G HA2 -0.121 3.862 3.960 0.039 0.000 0.218 285 G HA3 -0.121 3.862 3.960 0.039 0.000 0.218 285 G C 1.631 176.567 174.900 0.059 0.000 1.135 285 G CA 0.188 45.317 45.100 0.048 0.000 0.784 285 G HN 0.262 nan 8.290 nan 0.000 0.543 286 I N 0.696 121.323 120.570 0.094 0.000 2.400 286 I HA -0.010 4.184 4.170 0.039 0.000 0.248 286 I C 2.329 178.503 176.117 0.094 0.000 1.109 286 I CA 0.167 61.545 61.300 0.130 0.000 1.425 286 I CB -0.051 38.098 38.000 0.248 0.000 1.094 286 I HN 0.011 nan 8.210 nan 0.000 0.425 287 I N 1.146 121.774 120.570 0.096 0.000 2.264 287 I HA -0.285 3.908 4.170 0.039 0.000 0.248 287 I C 2.647 178.795 176.117 0.050 0.000 1.111 287 I CA 1.440 62.790 61.300 0.084 0.000 1.382 287 I CB -1.405 36.646 38.000 0.086 0.000 1.060 287 I HN 0.291 nan 8.210 nan 0.000 0.418 288 R N 2.110 122.632 120.500 0.037 0.000 2.097 288 R HA -0.196 4.167 4.340 0.039 0.000 0.236 288 R C 2.129 178.429 176.300 -0.000 0.000 1.135 288 R CA 1.810 57.921 56.100 0.018 0.000 0.934 288 R CB -0.309 30.000 30.300 0.014 0.000 0.846 288 R HN 0.141 nan 8.270 nan 0.000 0.431 289 K N -0.099 120.288 120.400 -0.022 0.000 2.148 289 K HA -0.033 4.310 4.320 0.039 0.000 0.204 289 K C 2.039 178.604 176.600 -0.057 0.000 1.050 289 K CA 1.150 57.402 56.287 -0.059 0.000 0.942 289 K CB -0.204 32.223 32.500 -0.121 0.000 0.724 289 K HN 0.307 nan 8.250 nan 0.000 0.446 290 M N 0.843 120.426 119.600 -0.029 0.000 2.086 290 M HA -0.137 4.366 4.480 0.039 0.000 0.261 290 M C 2.150 178.457 176.300 0.011 0.000 1.067 290 M CA 1.468 56.766 55.300 -0.003 0.000 1.116 290 M CB -0.909 31.722 32.600 0.052 0.000 1.348 290 M HN 0.270 nan 8.290 nan 0.000 0.407 291 E N 0.872 121.084 120.200 0.020 0.000 2.038 291 E HA -0.197 4.176 4.350 0.039 0.000 0.195 291 E C 2.023 178.630 176.600 0.011 0.000 1.000 291 E CA 1.462 57.876 56.400 0.024 0.000 0.803 291 E CB -0.113 29.603 29.700 0.027 0.000 0.750 291 E HN 0.492 nan 8.360 nan 0.000 0.448 292 I N 1.020 121.590 120.570 -0.001 0.000 2.264 292 I HA -0.285 3.908 4.170 0.039 0.000 0.248 292 I C 2.605 178.718 176.117 -0.007 0.000 1.111 292 I CA 1.085 62.381 61.300 -0.006 0.000 1.382 292 I CB -0.399 37.592 38.000 -0.015 0.000 1.060 292 I HN 0.216 nan 8.210 nan 0.000 0.418 293 A N 0.635 123.447 122.820 -0.014 0.000 1.930 293 A HA -0.229 4.114 4.320 0.039 0.000 0.217 293 A C 2.400 179.987 177.584 0.006 0.000 1.175 293 A CA 1.619 53.650 52.037 -0.010 0.000 0.627 293 A CB -0.462 18.521 19.000 -0.028 0.000 0.815 293 A HN 0.365 nan 8.150 nan 0.000 0.443 294 K N -0.299 120.107 120.400 0.011 0.000 2.211 294 K HA -0.158 4.185 4.320 0.039 0.000 0.203 294 K C 1.995 178.604 176.600 0.016 0.000 1.050 294 K CA 1.351 57.650 56.287 0.020 0.000 0.945 294 K CB -0.176 32.343 32.500 0.030 0.000 0.732 294 K HN 0.614 nan 8.250 nan 0.000 0.451 295 Q N -0.357 119.449 119.800 0.010 0.000 2.226 295 Q HA -0.085 4.278 4.340 0.039 0.000 0.204 295 Q C 1.674 177.675 176.000 0.001 0.000 0.975 295 Q CA 1.467 57.272 55.803 0.004 0.000 0.866 295 Q CB 0.210 28.947 28.738 -0.001 0.000 0.915 295 Q HN 0.222 nan 8.270 nan 0.000 0.440 296 S N -0.882 114.821 115.700 0.006 0.000 2.483 296 S HA -0.003 4.490 4.470 0.039 0.000 0.221 296 S C 1.826 176.431 174.600 0.009 0.000 1.030 296 S CA 0.556 58.761 58.200 0.007 0.000 0.925 296 S CB 0.243 63.451 63.200 0.013 0.000 0.795 296 S HN 0.358 nan 8.310 nan 0.000 0.511 297 T N 2.222 116.783 114.554 0.011 0.000 2.770 297 T HA -0.019 4.354 4.350 0.039 0.000 0.263 297 T C 0.449 175.152 174.700 0.005 0.000 1.039 297 T CA 1.168 63.273 62.100 0.008 0.000 1.142 297 T CB -0.177 68.698 68.868 0.012 0.000 0.868 297 T HN 0.660 nan 8.240 nan 0.000 0.435 298 D N -1.012 119.394 120.400 0.011 0.000 2.683 298 D HA 0.150 4.813 4.640 0.039 0.000 0.246 298 D C 0.676 176.988 176.300 0.021 0.000 1.238 298 D CA -0.638 53.372 54.000 0.017 0.000 0.759 298 D CB 0.751 41.566 40.800 0.024 0.000 1.349 298 D HN 0.058 nan 8.370 nan 0.000 0.426 299 L N -0.305 120.932 121.223 0.023 0.000 1.944 299 L HA -0.046 4.317 4.340 0.039 0.000 0.218 299 L C 1.273 178.170 176.870 0.044 0.000 1.075 299 L CA 2.053 56.901 54.840 0.015 0.000 0.767 299 L CB -0.576 41.485 42.059 0.003 0.000 0.890 299 L HN 0.812 nan 8.230 nan 0.000 0.434 300 C N -5.048 114.299 119.300 0.078 0.000 3.307 300 C HA 0.453 4.936 4.460 0.039 0.000 0.333 300 C C 0.158 175.204 174.990 0.092 0.000 1.291 300 C CA -1.225 57.845 59.018 0.087 0.000 1.273 300 C CB 0.937 28.740 27.740 0.105 0.000 1.580 300 C HN 0.271 nan 8.230 nan 0.000 0.481 301 T N 1.091 115.697 114.554 0.088 0.000 2.856 301 T HA 0.266 4.639 4.350 0.039 0.000 0.306 301 T C 0.408 175.160 174.700 0.085 0.000 1.062 301 T CA 0.274 62.426 62.100 0.086 0.000 1.083 301 T CB -0.028 68.899 68.868 0.099 0.000 0.984 301 T HN 1.242 nan 8.240 nan 0.000 0.542 302 N N 2.995 121.745 118.700 0.084 0.000 2.365 302 N HA -0.042 4.721 4.740 0.039 0.000 0.265 302 N C 1.018 176.570 175.510 0.068 0.000 1.288 302 N CA 0.154 53.253 53.050 0.082 0.000 0.869 302 N CB 0.394 38.944 38.487 0.106 0.000 1.071 302 N HN 0.352 nan 8.380 nan 0.000 0.480 303 V N 3.770 123.701 119.914 0.029 0.000 2.515 303 V HA -0.179 3.964 4.120 0.039 0.000 0.250 303 V C 1.713 177.736 176.094 -0.119 0.000 1.058 303 V CA 1.423 63.680 62.300 -0.072 0.000 1.064 303 V CB -1.267 30.489 31.823 -0.111 0.000 0.675 303 V HN 0.745 nan 8.190 nan 0.000 0.461 304 F N 2.241 122.110 119.950 -0.136 0.000 2.091 304 F HA -0.144 4.406 4.527 0.038 0.000 0.299 304 F C 2.229 177.948 175.800 -0.134 0.000 1.103 304 F CA 1.857 59.783 58.000 -0.123 0.000 1.228 304 F CB -0.780 38.189 39.000 -0.052 0.000 0.984 304 F HN 0.167 nan 8.300 nan 0.000 0.477 305 G N -0.879 107.967 108.800 0.077 0.000 2.422 305 G HA2 -0.232 3.751 3.960 0.039 0.000 0.218 305 G HA3 -0.232 3.751 3.960 0.039 0.000 0.218 305 G C 1.474 176.240 174.900 -0.224 0.000 1.146 305 G CA 0.712 45.787 45.100 -0.041 0.000 0.769 305 G HN 0.448 nan 8.290 nan 0.000 0.547 306 Q N -0.174 119.548 119.800 -0.129 0.000 2.084 306 Q HA -0.065 4.298 4.340 0.039 0.000 0.202 306 Q C 2.834 178.759 176.000 -0.125 0.000 0.978 306 Q CA 1.359 57.119 55.803 -0.072 0.000 0.844 306 Q CB -0.230 28.502 28.738 -0.010 0.000 0.898 306 Q HN 0.410 nan 8.270 nan 0.000 0.426 307 V N 0.298 119.998 119.914 -0.356 0.000 2.407 307 V HA -0.205 3.938 4.120 0.039 0.000 0.248 307 V C 2.224 178.171 176.094 -0.246 0.000 1.055 307 V CA 1.266 63.395 62.300 -0.286 0.000 1.049 307 V CB -0.436 31.087 31.823 -0.501 0.000 0.662 307 V HN 0.172 nan 8.190 nan 0.000 0.455 308 V N 0.436 120.038 119.914 -0.521 0.000 2.358 308 V HA -0.222 3.921 4.120 0.039 0.000 0.246 308 V C 2.724 178.494 176.094 -0.540 0.000 1.047 308 V CA 1.986 63.901 62.300 -0.642 0.000 1.035 308 V CB -1.094 30.072 31.823 -1.094 0.000 0.658 308 V HN 0.551 nan 8.190 nan 0.000 0.452 309 A N -0.782 121.714 122.820 -0.540 0.000 1.933 309 A HA -0.269 4.074 4.320 0.039 0.000 0.218 309 A C 1.943 179.349 177.584 -0.297 0.000 1.175 309 A CA 1.875 53.529 52.037 -0.638 0.000 0.628 309 A CB -0.850 17.700 19.000 -0.749 0.000 0.814 309 A HN 0.748 nan 8.150 nan 0.000 0.444 310 W N 1.143 122.293 121.300 -0.250 0.000 2.355 310 W HA -0.170 4.513 4.660 0.038 0.000 0.309 310 W C 2.183 178.615 176.519 -0.144 0.000 1.206 310 W CA 1.894 59.156 57.345 -0.138 0.000 1.284 310 W CB -0.247 29.197 29.460 -0.027 0.000 1.145 310 W HN 0.171 nan 8.180 nan 0.000 0.502 311 R N -0.536 119.729 120.500 -0.391 0.000 2.081 311 R HA -0.230 4.133 4.340 0.039 0.000 0.235 311 R C 2.112 178.287 176.300 -0.208 0.000 1.131 311 R CA 1.732 57.520 56.100 -0.520 0.000 0.960 311 R CB -1.874 28.205 30.300 -0.368 0.000 0.856 311 R HN 0.365 nan 8.270 nan 0.000 0.436 312 Y N 1.553 121.656 120.300 -0.328 0.000 2.165 312 Y HA -0.225 4.348 4.550 0.038 0.000 0.286 312 Y C 2.202 178.038 175.900 -0.107 0.000 1.155 312 Y CA 1.232 59.203 58.100 -0.216 0.000 1.164 312 Y CB -0.158 38.073 38.460 -0.382 0.000 0.978 312 Y HN -0.236 nan 8.280 nan 0.000 0.513 313 V N -0.462 119.304 119.914 -0.247 0.000 2.374 313 V HA -0.160 3.983 4.120 0.039 0.000 0.241 313 V C 1.938 177.866 176.094 -0.276 0.000 1.034 313 V CA 1.823 63.919 62.300 -0.339 0.000 1.037 313 V CB -0.653 30.981 31.823 -0.315 0.000 0.682 313 V HN 0.253 nan 8.190 nan 0.000 0.463 314 D N 0.869 121.086 120.400 -0.305 0.000 2.178 314 D HA -0.108 4.555 4.640 0.039 0.000 0.201 314 D C 2.007 178.128 176.300 -0.298 0.000 0.980 314 D CA 1.346 55.152 54.000 -0.323 0.000 0.842 314 D CB -0.224 40.202 40.800 -0.624 0.000 0.948 314 D HN 0.391 nan 8.370 nan 0.000 0.472 315 G N -1.485 107.156 108.800 -0.264 0.000 2.920 315 G HA2 0.195 4.178 3.960 0.039 0.000 0.208 315 G HA3 0.195 4.178 3.960 0.039 0.000 0.208 315 G C 1.260 175.814 174.900 -0.577 0.000 1.159 315 G CA 0.381 45.312 45.100 -0.282 0.000 0.784 315 G HN 0.522 nan 8.290 nan 0.000 0.535 316 G N -0.712 107.865 108.800 -0.372 0.000 2.168 316 G HA2 -0.391 3.592 3.960 0.039 0.000 0.263 316 G HA3 -0.391 3.592 3.960 0.039 0.000 0.263 316 G C 0.947 175.627 174.900 -0.367 0.000 0.977 316 G CA 0.818 45.718 45.100 -0.333 0.000 0.659 316 G HN 0.507 nan 8.290 nan 0.000 0.533 317 Y N -0.591 119.556 120.300 -0.255 0.000 2.293 317 Y HA 0.110 4.683 4.550 0.038 0.000 0.291 317 Y C 2.758 178.422 175.900 -0.393 0.000 1.137 317 Y CA 1.289 59.246 58.100 -0.240 0.000 1.202 317 Y CB -0.431 37.942 38.460 -0.146 0.000 0.990 317 Y HN 0.370 nan 8.280 nan 0.000 0.537 318 L N 0.457 121.320 121.223 -0.599 0.000 1.994 318 L HA -0.191 4.172 4.340 0.039 0.000 0.208 318 L C 2.270 179.107 176.870 -0.055 0.000 1.071 318 L CA 1.902 56.405 54.840 -0.561 0.000 0.745 318 L CB -0.728 40.983 42.059 -0.580 0.000 0.892 318 L HN 0.154 nan 8.230 nan 0.000 0.431 319 E N -0.248 119.948 120.200 -0.007 0.000 2.153 319 E HA -0.238 4.136 4.350 0.039 0.000 0.194 319 E C 2.079 178.732 176.600 0.089 0.000 0.988 319 E CA 1.227 57.686 56.400 0.099 0.000 0.811 319 E CB 0.088 29.837 29.700 0.082 0.000 0.746 319 E HN 0.589 nan 8.360 nan 0.000 0.466 320 K N -0.975 119.463 120.400 0.064 0.000 2.186 320 K HA -0.099 4.244 4.320 0.039 0.000 0.202 320 K C 2.084 178.793 176.600 0.182 0.000 1.052 320 K CA 0.781 57.127 56.287 0.098 0.000 0.965 320 K CB -0.119 32.424 32.500 0.072 0.000 0.746 320 K HN 0.085 nan 8.250 nan 0.000 0.457 321 H N 1.191 120.330 119.070 0.115 0.000 2.415 321 H HA 0.131 4.711 4.556 0.039 0.000 0.297 321 H C 1.720 177.160 175.328 0.187 0.000 1.048 321 H CA 0.934 57.087 56.048 0.175 0.000 1.365 321 H CB 0.008 29.936 29.762 0.277 0.000 1.421 321 H HN 0.012 nan 8.280 nan 0.000 0.533 322 I N 1.643 122.313 120.570 0.167 0.000 2.087 322 I HA -0.246 3.947 4.170 0.039 0.000 0.240 322 I C -0.409 175.761 176.117 0.089 0.000 1.054 322 I CA 1.617 63.005 61.300 0.147 0.000 1.311 322 I CB -1.267 36.874 38.000 0.236 0.000 1.024 322 I HN 0.345 nan 8.210 nan 0.000 0.402 323 P HA -0.194 nan 4.420 nan 0.000 0.221 323 P C 1.256 178.587 177.300 0.052 0.000 1.145 323 P CA 1.602 64.756 63.100 0.090 0.000 0.795 323 P CB 0.031 31.783 31.700 0.087 0.000 0.775 324 E N 0.107 120.300 120.200 -0.013 0.000 2.107 324 E HA -0.061 4.312 4.350 0.039 0.000 0.191 324 E C 2.103 178.642 176.600 -0.102 0.000 0.982 324 E CA 0.747 57.117 56.400 -0.051 0.000 0.809 324 E CB -0.938 28.720 29.700 -0.070 0.000 0.756 324 E HN 0.211 nan 8.360 nan 0.000 0.459 325 I N 0.083 120.537 120.570 -0.193 0.000 2.315 325 I HA -0.238 3.955 4.170 0.039 0.000 0.248 325 I C 2.285 178.423 176.117 0.035 0.000 1.117 325 I CA 0.932 62.133 61.300 -0.165 0.000 1.404 325 I CB -0.204 37.758 38.000 -0.064 0.000 1.071 325 I HN 0.038 nan 8.210 nan 0.000 0.419 326 R N 1.047 121.654 120.500 0.179 0.000 2.081 326 R HA -0.162 4.201 4.340 0.039 0.000 0.235 326 R C 2.256 178.652 176.300 0.159 0.000 1.131 326 R CA 1.298 57.599 56.100 0.335 0.000 0.960 326 R CB -0.277 30.211 30.300 0.313 0.000 0.856 326 R HN 0.355 nan 8.270 nan 0.000 0.436 327 K N -0.212 120.241 120.400 0.089 0.000 2.097 327 K HA -0.157 4.186 4.320 0.039 0.000 0.206 327 K C 1.860 178.460 176.600 0.000 0.000 1.049 327 K CA 1.308 57.618 56.287 0.038 0.000 0.933 327 K CB -0.190 32.335 32.500 0.042 0.000 0.717 327 K HN 0.115 nan 8.250 nan 0.000 0.442 328 F N 0.207 120.060 119.950 -0.162 0.000 2.128 328 F HA -0.192 4.360 4.527 0.041 0.000 0.295 328 F C 1.757 177.449 175.800 -0.179 0.000 1.100 328 F CA 1.314 59.184 58.000 -0.217 0.000 1.260 328 F CB 0.031 38.811 39.000 -0.367 0.000 1.009 328 F HN -0.057 nan 8.300 nan 0.000 0.476 329 Y N 0.614 120.947 120.300 0.056 0.000 2.365 329 Y HA -0.013 4.560 4.550 0.038 0.000 0.293 329 Y C 2.394 177.926 175.900 -0.613 0.000 1.119 329 Y CA 0.826 58.805 58.100 -0.202 0.000 1.203 329 Y CB -1.151 37.206 38.460 -0.171 0.000 1.026 329 Y HN 0.045 nan 8.280 nan 0.000 0.549 330 K N 0.781 120.855 120.400 -0.544 0.000 2.034 330 K HA -0.185 4.158 4.320 0.039 0.000 0.214 330 K C -0.812 175.586 176.600 -0.337 0.000 1.051 330 K CA 1.965 57.950 56.287 -0.503 0.000 0.931 330 K CB -1.076 31.314 32.500 -0.183 0.000 0.715 330 K HN 0.185 nan 8.250 nan 0.000 0.446 331 P HA -0.138 nan 4.420 nan 0.000 0.223 331 P C 0.598 177.750 177.300 -0.247 0.000 1.151 331 P CA 1.271 64.237 63.100 -0.225 0.000 0.787 331 P CB -0.036 31.544 31.700 -0.201 0.000 0.788 332 R N -0.089 120.259 120.500 -0.255 0.000 2.090 332 R HA -0.008 4.355 4.340 0.039 0.000 0.228 332 R C 2.714 178.786 176.300 -0.380 0.000 1.110 332 R CA 0.737 56.726 56.100 -0.184 0.000 0.973 332 R CB -0.522 29.791 30.300 0.021 0.000 0.869 332 R HN 0.161 nan 8.270 nan 0.000 0.440 333 R N 1.282 121.350 120.500 -0.721 0.000 2.066 333 R HA -0.136 4.227 4.340 0.039 0.000 0.232 333 R C 1.170 177.116 176.300 -0.591 0.000 1.131 333 R CA 1.902 57.264 56.100 -1.230 0.000 0.955 333 R CB -0.124 29.480 30.300 -1.161 0.000 0.851 333 R HN 0.089 nan 8.270 nan 0.000 0.432 334 D N 0.604 120.774 120.400 -0.383 0.000 2.149 334 D HA -0.139 4.524 4.640 0.039 0.000 0.198 334 D C 1.742 177.912 176.300 -0.217 0.000 0.990 334 D CA 1.518 55.374 54.000 -0.239 0.000 0.839 334 D CB -0.259 40.436 40.800 -0.175 0.000 0.948 334 D HN 0.409 nan 8.370 nan 0.000 0.460 335 A N 0.733 123.421 122.820 -0.220 0.000 1.902 335 A HA -0.139 4.205 4.320 0.039 0.000 0.217 335 A C 2.197 179.666 177.584 -0.192 0.000 1.181 335 A CA 1.465 53.395 52.037 -0.177 0.000 0.623 335 A CB -0.565 18.349 19.000 -0.143 0.000 0.818 335 A HN 0.218 nan 8.150 nan 0.000 0.443 336 M N -0.692 118.778 119.600 -0.217 0.000 2.175 336 M HA -0.018 4.485 4.480 0.039 0.000 0.264 336 M C 1.835 177.968 176.300 -0.277 0.000 1.063 336 M CA 1.383 56.560 55.300 -0.204 0.000 1.119 336 M CB -0.204 32.308 32.600 -0.146 0.000 1.377 336 M HN 0.401 nan 8.290 nan 0.000 0.415 337 L N -0.199 120.867 121.223 -0.262 0.000 2.093 337 L HA -0.202 4.161 4.340 0.039 0.000 0.208 337 L C 2.510 179.259 176.870 -0.203 0.000 1.085 337 L CA 1.469 56.181 54.840 -0.213 0.000 0.755 337 L CB -0.772 41.236 42.059 -0.086 0.000 0.904 337 L HN 0.462 nan 8.230 nan 0.000 0.435 338 E N 0.521 120.600 120.200 -0.203 0.000 2.072 338 E HA -0.231 4.142 4.350 0.039 0.000 0.191 338 E C 2.197 178.586 176.600 -0.351 0.000 0.985 338 E CA 1.195 57.469 56.400 -0.210 0.000 0.801 338 E CB 0.055 29.645 29.700 -0.184 0.000 0.750 338 E HN 0.439 nan 8.360 nan 0.000 0.452 339 A N 1.247 123.821 122.820 -0.411 0.000 1.902 339 A HA -0.131 4.212 4.320 0.039 0.000 0.217 339 A C 2.247 179.451 177.584 -0.633 0.000 1.181 339 A CA 1.073 52.723 52.037 -0.644 0.000 0.623 339 A CB -0.634 18.170 19.000 -0.328 0.000 0.818 339 A HN 0.291 nan 8.150 nan 0.000 0.443 340 L N -0.836 120.057 121.223 -0.549 0.000 1.994 340 L HA -0.211 4.152 4.340 0.039 0.000 0.208 340 L C 2.659 179.168 176.870 -0.602 0.000 1.071 340 L CA 1.834 56.204 54.840 -0.783 0.000 0.745 340 L CB -0.558 40.597 42.059 -1.507 0.000 0.892 340 L HN 0.481 nan 8.230 nan 0.000 0.431 341 E N 0.083 120.103 120.200 -0.300 0.000 2.209 341 E HA -0.231 4.142 4.350 0.039 0.000 0.196 341 E C 1.918 178.523 176.600 0.009 0.000 0.993 341 E CA 1.311 57.801 56.400 0.149 0.000 0.819 341 E CB 0.086 29.893 29.700 0.178 0.000 0.745 341 E HN 0.348 nan 8.360 nan 0.000 0.477 342 E N -1.222 118.845 120.200 -0.222 0.000 2.251 342 E HA 0.058 4.431 4.350 0.039 0.000 0.194 342 E C 1.731 178.328 176.600 -0.005 0.000 0.964 342 E CA 0.491 56.764 56.400 -0.211 0.000 0.868 342 E CB -0.148 29.277 29.700 -0.458 0.000 0.828 342 E HN 0.450 nan 8.360 nan 0.000 0.481 343 F N -0.148 119.777 119.950 -0.042 0.000 2.505 343 F HA 0.160 4.704 4.527 0.028 0.000 0.289 343 F C 1.172 176.959 175.800 -0.023 0.000 1.101 343 F CA -0.468 57.509 58.000 -0.039 0.000 1.446 343 F CB 0.270 39.231 39.000 -0.065 0.000 1.123 343 F HN -0.128 nan 8.300 nan 0.000 0.564 344 M N 3.184 122.863 119.600 0.133 0.000 2.239 344 M HA 0.136 4.639 4.480 0.039 0.000 0.348 344 M C -2.015 174.382 176.300 0.161 0.000 1.239 344 M CA -1.859 53.517 55.300 0.126 0.000 1.114 344 M CB -0.325 32.355 32.600 0.132 0.000 1.641 344 M HN -0.108 nan 8.290 nan 0.000 0.453 345 P HA 0.185 nan 4.420 nan 0.000 0.279 345 P C -0.272 177.089 177.300 0.100 0.000 1.276 345 P CA -0.491 62.668 63.100 0.098 0.000 0.801 345 P CB 0.686 32.425 31.700 0.066 0.000 1.127 346 E N -0.572 119.669 120.200 0.068 0.000 2.442 346 E HA 0.153 4.526 4.350 0.039 0.000 0.262 346 E C 1.319 177.942 176.600 0.039 0.000 1.004 346 E CA 1.672 58.100 56.400 0.047 0.000 0.928 346 E CB -0.051 29.667 29.700 0.029 0.000 0.937 346 E HN 0.826 nan 8.360 nan 0.000 0.446 347 G N 2.036 110.849 108.800 0.022 0.000 2.317 347 G HA2 -0.286 3.697 3.960 0.039 0.000 0.227 347 G HA3 -0.286 3.697 3.960 0.039 0.000 0.227 347 G C 0.270 175.181 174.900 0.019 0.000 1.042 347 G CA 0.100 45.206 45.100 0.012 0.000 0.623 347 G HN 0.455 nan 8.290 nan 0.000 0.509 348 V N 2.266 122.220 119.914 0.067 0.000 2.555 348 V HA 0.516 4.659 4.120 0.039 0.000 0.286 348 V C 0.536 176.689 176.094 0.099 0.000 1.044 348 V CA 0.356 62.730 62.300 0.122 0.000 1.026 348 V CB 1.331 33.285 31.823 0.218 0.000 0.981 348 V HN 0.427 nan 8.190 nan 0.000 0.480 349 K N 3.731 124.170 120.400 0.066 0.000 2.395 349 K HA 0.750 5.093 4.320 0.039 0.000 0.247 349 K C -1.363 175.305 176.600 0.113 0.000 0.973 349 K CA -0.669 55.540 56.287 -0.131 0.000 0.828 349 K CB 2.732 35.149 32.500 -0.137 0.000 1.272 349 K HN 0.797 nan 8.250 nan 0.000 0.439 350 W N -0.988 120.321 121.300 0.015 0.000 3.248 350 W HA 0.353 5.016 4.660 0.004 0.000 0.311 350 W C -0.567 176.001 176.519 0.082 0.000 1.258 350 W CA -1.017 56.353 57.345 0.041 0.000 1.191 350 W CB -0.181 29.291 29.460 0.019 0.000 1.389 350 W HN 0.580 nan 8.180 nan 0.000 0.561 351 T N -0.352 114.417 114.554 0.359 0.000 2.828 351 T HA 0.520 4.893 4.350 0.039 0.000 0.290 351 T C -0.351 174.533 174.700 0.306 0.000 1.019 351 T CA -0.629 61.624 62.100 0.255 0.000 1.031 351 T CB 1.177 70.197 68.868 0.253 0.000 1.001 351 T HN 0.537 nan 8.240 nan 0.000 0.531 352 K N 2.387 122.908 120.400 0.201 0.000 2.592 352 K HA 0.326 4.669 4.320 0.039 0.000 0.212 352 K C -2.533 174.156 176.600 0.148 0.000 1.013 352 K CA -1.614 54.785 56.287 0.186 0.000 1.034 352 K CB 1.207 33.788 32.500 0.136 0.000 1.292 352 K HN 0.576 nan 8.250 nan 0.000 0.521 353 P HA 0.068 nan 4.420 nan 0.000 0.271 353 P C -0.234 177.121 177.300 0.092 0.000 1.218 353 P CA -0.090 63.106 63.100 0.161 0.000 0.780 353 P CB 1.095 32.910 31.700 0.192 0.000 0.901 354 E N 0.284 120.544 120.200 0.100 0.000 2.479 354 E HA 0.241 4.614 4.350 0.039 0.000 0.193 354 E C 0.913 177.264 176.600 -0.415 0.000 1.049 354 E CA -0.002 56.412 56.400 0.024 0.000 0.870 354 E CB 0.397 30.217 29.700 0.200 0.000 0.944 354 E HN 0.721 nan 8.360 nan 0.000 0.492 355 G N -0.742 107.507 108.800 -0.918 0.000 2.428 355 G HA2 0.452 4.435 3.960 0.039 0.000 0.304 355 G HA3 0.452 4.435 3.960 0.039 0.000 0.304 355 G C -0.154 174.050 174.900 -1.160 0.000 1.303 355 G CA -0.180 43.815 45.100 -1.841 0.000 0.825 355 G HN 0.242 nan 8.290 nan 0.000 0.484 356 G N -1.180 107.082 108.800 -0.896 0.000 2.508 356 G HA2 0.078 4.061 3.960 0.039 0.000 0.220 356 G HA3 0.078 4.061 3.960 0.039 0.000 0.220 356 G C 0.578 175.289 174.900 -0.314 0.000 1.287 356 G CA 0.817 45.726 45.100 -0.319 0.000 0.916 356 G HN 1.358 nan 8.290 nan 0.000 0.574 357 M N -0.568 118.529 119.600 -0.840 0.000 2.231 357 M HA 0.438 4.941 4.480 0.039 0.000 0.347 357 M C -0.490 174.676 176.300 -1.890 0.000 0.901 357 M CA 0.352 54.694 55.300 -1.596 0.000 1.064 357 M CB 0.978 32.576 32.600 -1.671 0.000 1.861 357 M HN 0.209 nan 8.290 nan 0.000 0.638 358 F N 0.447 120.103 119.950 -0.491 0.000 2.577 358 F HA 0.683 5.232 4.527 0.037 0.000 0.318 358 F C -0.455 175.439 175.800 0.157 0.000 1.065 358 F CA -1.231 56.653 58.000 -0.193 0.000 0.929 358 F CB 1.375 40.243 39.000 -0.220 0.000 1.237 358 F HN -0.225 nan 8.300 nan 0.000 0.468 359 I N 1.475 122.300 120.570 0.425 0.000 2.466 359 I HA 0.182 4.375 4.170 0.039 0.000 0.289 359 I C -1.332 175.004 176.117 0.365 0.000 1.026 359 I CA -0.574 60.949 61.300 0.372 0.000 1.078 359 I CB 1.922 40.102 38.000 0.299 0.000 1.249 359 I HN 0.612 nan 8.210 nan 0.000 0.429 360 W N 7.803 129.171 121.300 0.114 0.000 2.335 360 W HA 0.609 5.292 4.660 0.039 0.000 0.307 360 W C -1.627 174.964 176.519 0.120 0.000 1.117 360 W CA -0.578 56.800 57.345 0.055 0.000 1.228 360 W CB 1.446 30.912 29.460 0.011 0.000 1.240 360 W HN 0.149 nan 8.180 nan 0.000 0.468 361 V N 5.533 125.320 119.914 -0.210 0.000 2.483 361 V HA 0.395 4.539 4.120 0.039 0.000 0.295 361 V C 0.077 175.956 176.094 -0.358 0.000 1.035 361 V CA -0.373 61.838 62.300 -0.148 0.000 0.896 361 V CB 1.984 33.739 31.823 -0.113 0.000 0.986 361 V HN 0.457 nan 8.190 nan 0.000 0.447 362 T N 6.047 120.515 114.554 -0.143 0.000 2.786 362 T HA 0.633 5.006 4.350 0.039 0.000 0.283 362 T C -0.358 174.304 174.700 -0.064 0.000 0.992 362 T CA -0.296 61.721 62.100 -0.139 0.000 0.954 362 T CB 0.868 69.708 68.868 -0.047 0.000 0.934 362 T HN 0.341 nan 8.240 nan 0.000 0.440 363 L N 4.010 125.182 121.223 -0.085 0.000 2.375 363 L HA 0.512 4.875 4.340 0.039 0.000 0.268 363 L C -2.202 174.651 176.870 -0.029 0.000 1.058 363 L CA -2.692 52.119 54.840 -0.048 0.000 0.803 363 L CB 0.634 42.653 42.059 -0.067 0.000 1.212 363 L HN 0.303 nan 8.230 nan 0.000 0.451 364 P HA -0.015 nan 4.420 nan 0.000 0.267 364 P C -1.259 176.034 177.300 -0.012 0.000 1.200 364 P CA -0.349 62.745 63.100 -0.009 0.000 0.772 364 P CB 0.209 31.908 31.700 -0.002 0.000 0.855 365 D N 1.283 121.677 120.400 -0.010 0.000 2.443 365 D HA 0.118 4.781 4.640 0.039 0.000 0.234 365 D C 1.363 177.658 176.300 -0.009 0.000 1.172 365 D CA 0.655 54.649 54.000 -0.010 0.000 0.878 365 D CB -0.371 40.425 40.800 -0.007 0.000 1.204 365 D HN 0.694 nan 8.370 nan 0.000 0.453 366 G N 0.823 109.618 108.800 -0.010 0.000 2.258 366 G HA2 -0.235 3.748 3.960 0.039 0.000 0.233 366 G HA3 -0.235 3.748 3.960 0.039 0.000 0.233 366 G C 0.392 175.289 174.900 -0.005 0.000 1.006 366 G CA 0.129 45.226 45.100 -0.006 0.000 0.620 366 G HN 0.625 nan 8.290 nan 0.000 0.511 367 I N 1.862 122.427 120.570 -0.008 0.000 2.342 367 I HA 0.343 4.536 4.170 0.039 0.000 0.291 367 I C -0.598 175.514 176.117 -0.008 0.000 1.010 367 I CA -0.496 60.800 61.300 -0.006 0.000 1.308 367 I CB 1.402 39.395 38.000 -0.012 0.000 1.400 367 I HN 0.014 nan 8.210 nan 0.000 0.488 368 D N 4.782 125.185 120.400 0.005 0.000 2.454 368 D HA 0.106 4.770 4.640 0.039 0.000 0.225 368 D C 1.145 177.469 176.300 0.040 0.000 1.081 368 D CA -0.178 53.829 54.000 0.013 0.000 0.864 368 D CB 1.473 42.281 40.800 0.014 0.000 1.040 368 D HN 0.634 nan 8.370 nan 0.000 0.517 369 S N 3.903 119.629 115.700 0.043 0.000 2.400 369 S HA -0.173 4.320 4.470 0.039 0.000 0.232 369 S C 1.703 176.426 174.600 0.205 0.000 1.025 369 S CA 0.611 58.884 58.200 0.121 0.000 0.993 369 S CB 0.094 63.328 63.200 0.056 0.000 0.808 369 S HN 0.323 nan 8.310 nan 0.000 0.478 370 K N 1.571 122.040 120.400 0.115 0.000 2.026 370 K HA 0.021 4.364 4.320 0.039 0.000 0.208 370 K C 2.068 178.698 176.600 0.050 0.000 1.048 370 K CA 1.425 57.758 56.287 0.078 0.000 0.929 370 K CB -0.275 32.252 32.500 0.046 0.000 0.713 370 K HN 0.514 nan 8.250 nan 0.000 0.439 371 K N -0.083 120.345 120.400 0.047 0.000 2.228 371 K HA 0.027 4.370 4.320 0.039 0.000 0.202 371 K C 2.038 178.664 176.600 0.043 0.000 1.051 371 K CA 0.595 56.901 56.287 0.032 0.000 0.960 371 K CB -0.017 32.497 32.500 0.024 0.000 0.743 371 K HN 0.097 nan 8.250 nan 0.000 0.458 372 M N 1.253 120.902 119.600 0.082 0.000 2.557 372 M HA -0.041 4.463 4.480 0.039 0.000 0.259 372 M C 1.694 178.068 176.300 0.122 0.000 1.086 372 M CA 0.759 56.124 55.300 0.107 0.000 1.096 372 M CB 0.140 32.821 32.600 0.135 0.000 1.424 372 M HN 0.179 nan 8.290 nan 0.000 0.488 373 L N 0.212 121.474 121.223 0.065 0.000 2.127 373 L HA -0.229 4.134 4.340 0.039 0.000 0.211 373 L C 2.268 179.084 176.870 -0.090 0.000 1.089 373 L CA 1.335 56.093 54.840 -0.136 0.000 0.757 373 L CB -0.379 41.537 42.059 -0.238 0.000 0.899 373 L HN 0.343 nan 8.230 nan 0.000 0.434 374 E N 0.216 120.395 120.200 -0.036 0.000 2.023 374 E HA -0.250 4.123 4.350 0.039 0.000 0.196 374 E C 2.185 178.778 176.600 -0.011 0.000 1.003 374 E CA 1.424 57.809 56.400 -0.025 0.000 0.809 374 E CB -0.214 29.479 29.700 -0.011 0.000 0.755 374 E HN 0.531 nan 8.360 nan 0.000 0.449 375 R N 0.487 120.993 120.500 0.010 0.000 2.148 375 R HA -0.009 4.354 4.340 0.039 0.000 0.227 375 R C 2.295 178.611 176.300 0.027 0.000 1.103 375 R CA 0.961 57.072 56.100 0.018 0.000 0.983 375 R CB -0.235 30.082 30.300 0.027 0.000 0.874 375 R HN 0.101 nan 8.270 nan 0.000 0.451 376 A N 2.017 124.863 122.820 0.042 0.000 1.854 376 A HA -0.119 4.224 4.320 0.039 0.000 0.214 376 A C 2.236 179.830 177.584 0.017 0.000 1.192 376 A CA 1.341 53.418 52.037 0.067 0.000 0.611 376 A CB -0.566 18.529 19.000 0.158 0.000 0.832 376 A HN 0.412 nan 8.150 nan 0.000 0.442 377 I N -2.769 117.783 120.570 -0.031 0.000 2.454 377 I HA -0.124 4.069 4.170 0.039 0.000 0.254 377 I C 2.021 178.129 176.117 -0.014 0.000 1.156 377 I CA 2.249 63.529 61.300 -0.034 0.000 1.433 377 I CB -0.269 37.697 38.000 -0.057 0.000 1.082 377 I HN 0.086 nan 8.210 nan 0.000 0.432 378 K N 1.906 122.301 120.400 -0.010 0.000 2.283 378 K HA -0.041 4.303 4.320 0.039 0.000 0.202 378 K C 1.693 178.292 176.600 -0.002 0.000 1.048 378 K CA 1.345 57.629 56.287 -0.006 0.000 0.948 378 K CB -0.086 32.412 32.500 -0.004 0.000 0.742 378 K HN 0.400 nan 8.250 nan 0.000 0.458 379 K N -1.143 119.259 120.400 0.003 0.000 2.374 379 K HA 0.171 4.514 4.320 0.039 0.000 0.196 379 K C 0.026 176.627 176.600 0.002 0.000 1.023 379 K CA 0.522 56.810 56.287 0.002 0.000 1.103 379 K CB 0.673 33.178 32.500 0.007 0.000 0.848 379 K HN 0.281 nan 8.250 nan 0.000 0.528 380 G N 1.687 110.489 108.800 0.004 0.000 2.248 380 G HA2 -0.195 3.788 3.960 0.039 0.000 0.252 380 G HA3 -0.195 3.788 3.960 0.039 0.000 0.252 380 G C -0.584 174.327 174.900 0.018 0.000 1.085 380 G CA 0.100 45.204 45.100 0.006 0.000 0.845 380 G HN 0.198 nan 8.290 nan 0.000 0.494 381 V N -1.073 118.856 119.914 0.025 0.000 2.950 381 V HA 0.901 5.045 4.120 0.039 0.000 0.295 381 V C -0.353 175.764 176.094 0.038 0.000 1.297 381 V CA 0.309 62.640 62.300 0.053 0.000 0.962 381 V CB 1.918 33.791 31.823 0.084 0.000 1.081 381 V HN 1.987 nan 8.190 nan 0.000 0.432 382 A N 5.044 127.889 122.820 0.042 0.000 2.479 382 A HA 1.129 5.473 4.320 0.039 0.000 0.296 382 A C -1.432 176.188 177.584 0.060 0.000 1.121 382 A CA -0.246 51.750 52.037 -0.068 0.000 0.743 382 A CB 2.047 21.004 19.000 -0.072 0.000 1.323 382 A HN 2.074 nan 8.150 nan 0.000 0.415 383 Y N -2.950 117.380 120.300 0.050 0.000 2.788 383 Y HA 0.634 5.209 4.550 0.041 0.000 0.335 383 Y C -1.344 174.601 175.900 0.075 0.000 1.287 383 Y CA -1.546 56.593 58.100 0.065 0.000 1.068 383 Y CB 0.540 39.028 38.460 0.046 0.000 1.340 383 Y HN 0.483 nan 8.280 nan 0.000 0.449 384 V N 1.865 122.019 119.914 0.400 0.000 2.347 384 V HA 0.462 4.605 4.120 0.039 0.000 0.280 384 V C -2.539 173.820 176.094 0.442 0.000 1.021 384 V CA -2.118 60.376 62.300 0.324 0.000 0.847 384 V CB 1.055 33.104 31.823 0.377 0.000 0.990 384 V HN 0.534 nan 8.190 nan 0.000 0.444 385 P HA 0.085 nan 4.420 nan 0.000 0.264 385 P C 1.158 178.647 177.300 0.315 0.000 1.193 385 P CA 0.327 63.605 63.100 0.297 0.000 0.763 385 P CB 0.828 32.634 31.700 0.178 0.000 0.810 386 G N 3.011 111.994 108.800 0.305 0.000 2.498 386 G HA2 -0.230 3.753 3.960 0.039 0.000 0.219 386 G HA3 -0.230 3.753 3.960 0.039 0.000 0.219 386 G C 1.111 176.441 174.900 0.716 0.000 1.119 386 G CA 0.382 45.874 45.100 0.653 0.000 0.766 386 G HN 0.420 nan 8.290 nan 0.000 0.552 387 E N 1.043 121.463 120.200 0.366 0.000 2.171 387 E HA -0.083 4.290 4.350 0.039 0.000 0.197 387 E C 2.674 179.413 176.600 0.232 0.000 0.997 387 E CA 1.143 57.705 56.400 0.270 0.000 0.810 387 E CB -0.460 29.301 29.700 0.102 0.000 0.738 387 E HN 0.404 nan 8.360 nan 0.000 0.467 388 A N -0.228 122.612 122.820 0.033 0.000 2.067 388 A HA -0.078 4.265 4.320 0.039 0.000 0.219 388 A C 1.321 178.736 177.584 -0.281 0.000 1.158 388 A CA 0.711 52.622 52.037 -0.211 0.000 0.661 388 A CB -0.507 18.220 19.000 -0.454 0.000 0.801 388 A HN 0.234 nan 8.150 nan 0.000 0.452 389 F N -2.001 118.031 119.950 0.137 0.000 2.797 389 F HA 0.236 4.787 4.527 0.039 0.000 0.302 389 F C -0.120 175.562 175.800 -0.197 0.000 1.130 389 F CA -0.139 57.827 58.000 -0.057 0.000 1.387 389 F CB -0.291 38.625 39.000 -0.140 0.000 1.107 389 F HN 0.119 nan 8.300 nan 0.000 0.577 390 Y N -0.824 119.540 120.300 0.107 0.000 2.341 390 Y HA 0.532 5.105 4.550 0.037 0.000 0.337 390 Y C 1.175 177.029 175.900 -0.076 0.000 1.014 390 Y CA -1.059 57.062 58.100 0.034 0.000 1.111 390 Y CB 1.395 39.909 38.460 0.089 0.000 1.194 390 Y HN -0.049 nan 8.280 nan 0.000 0.462 391 A N 1.995 124.760 122.820 -0.091 0.000 1.883 391 A HA -0.193 4.151 4.320 0.039 0.000 0.217 391 A C 1.479 178.949 177.584 -0.190 0.000 1.186 391 A CA 1.855 53.687 52.037 -0.342 0.000 0.624 391 A CB -0.459 18.106 19.000 -0.725 0.000 0.822 391 A HN 0.879 nan 8.150 nan 0.000 0.444 392 H N -1.514 117.617 119.070 0.103 0.000 2.575 392 H HA 0.202 4.781 4.556 0.038 0.000 0.267 392 H C -0.157 175.219 175.328 0.080 0.000 0.966 392 H CA 0.432 56.538 56.048 0.096 0.000 1.165 392 H CB 0.081 29.897 29.762 0.090 0.000 1.433 392 H HN 0.483 nan 8.280 nan 0.000 0.544 393 R N 2.070 122.693 120.500 0.205 0.000 3.079 393 R HA -0.138 4.225 4.340 0.039 0.000 0.254 393 R C -0.838 175.468 176.300 0.010 0.000 0.900 393 R CA 0.823 56.987 56.100 0.108 0.000 0.641 393 R CB -1.446 28.908 30.300 0.090 0.000 1.307 393 R HN 0.500 nan 8.270 nan 0.000 0.477 394 D N -1.380 118.971 120.400 -0.083 0.000 2.479 394 D HA 0.165 4.828 4.640 0.039 0.000 0.218 394 D C 0.063 176.237 176.300 -0.210 0.000 1.177 394 D CA -0.108 53.836 54.000 -0.093 0.000 0.830 394 D CB 0.760 41.553 40.800 -0.011 0.000 1.014 394 D HN 0.084 nan 8.370 nan 0.000 0.503 395 V N 1.372 121.030 119.914 -0.426 0.000 2.483 395 V HA 0.310 4.453 4.120 0.039 0.000 0.297 395 V C 0.278 176.217 176.094 -0.258 0.000 1.027 395 V CA -0.748 61.305 62.300 -0.411 0.000 0.855 395 V CB 2.207 33.600 31.823 -0.717 0.000 0.995 395 V HN 0.004 nan 8.190 nan 0.000 0.424 396 K N 2.628 122.955 120.400 -0.121 0.000 2.402 396 K HA 0.142 4.486 4.320 0.039 0.000 0.204 396 K C 0.600 177.175 176.600 -0.041 0.000 1.056 396 K CA 0.179 56.433 56.287 -0.055 0.000 1.069 396 K CB 0.216 32.696 32.500 -0.033 0.000 0.888 396 K HN 0.801 nan 8.250 nan 0.000 0.546 397 N N 1.101 119.766 118.700 -0.059 0.000 2.376 397 N HA -0.000 4.763 4.740 0.039 0.000 0.249 397 N C -0.442 174.987 175.510 -0.134 0.000 1.140 397 N CA -0.250 52.758 53.050 -0.071 0.000 0.870 397 N CB 0.408 38.864 38.487 -0.052 0.000 1.124 397 N HN 0.003 nan 8.380 nan 0.000 0.505 398 T N -1.827 112.623 114.554 -0.173 0.000 2.916 398 T HA 0.692 5.065 4.350 0.039 0.000 0.292 398 T C -0.452 173.958 174.700 -0.484 0.000 1.064 398 T CA -0.976 60.859 62.100 -0.442 0.000 1.011 398 T CB 2.080 70.642 68.868 -0.509 0.000 1.152 398 T HN 0.273 nan 8.240 nan 0.000 0.510 399 M N -0.231 118.885 119.600 -0.805 0.000 2.490 399 M HA 0.553 5.056 4.480 0.039 0.000 0.286 399 M C -1.448 174.631 176.300 -0.369 0.000 1.185 399 M CA -1.016 54.026 55.300 -0.430 0.000 0.912 399 M CB 2.406 34.749 32.600 -0.429 0.000 1.744 399 M HN 0.728 nan 8.290 nan 0.000 0.494 400 R N 2.273 122.802 120.500 0.048 0.000 2.368 400 R HA 0.839 5.202 4.340 0.039 0.000 0.302 400 R C -1.797 174.608 176.300 0.175 0.000 1.002 400 R CA -0.506 55.689 56.100 0.158 0.000 0.929 400 R CB 1.149 31.472 30.300 0.038 0.000 1.073 400 R HN 0.886 nan 8.270 nan 0.000 0.464 401 L N 3.058 124.401 121.223 0.201 0.000 2.362 401 L HA 0.443 4.806 4.340 0.039 0.000 0.271 401 L C -0.577 176.461 176.870 0.281 0.000 1.002 401 L CA -1.140 53.828 54.840 0.214 0.000 0.818 401 L CB 2.058 44.205 42.059 0.146 0.000 1.298 401 L HN 0.628 nan 8.230 nan 0.000 0.420 402 N N 1.021 119.847 118.700 0.211 0.000 2.362 402 N HA 0.463 5.226 4.740 0.039 0.000 0.298 402 N C -0.269 175.224 175.510 -0.028 0.000 1.048 402 N CA -0.598 52.459 53.050 0.012 0.000 0.858 402 N CB 1.250 39.779 38.487 0.070 0.000 1.218 402 N HN 0.457 nan 8.380 nan 0.000 0.488 403 F N 0.136 120.042 119.950 -0.074 0.000 2.724 403 F HA 0.367 4.919 4.527 0.042 0.000 0.310 403 F C 1.320 177.079 175.800 -0.068 0.000 1.107 403 F CA -0.273 57.688 58.000 -0.065 0.000 1.218 403 F CB -0.493 38.452 39.000 -0.091 0.000 1.042 403 F HN 0.423 nan 8.300 nan 0.000 0.540 404 T N -3.876 110.531 114.554 -0.245 0.000 3.039 404 T HA 0.039 4.412 4.350 0.039 0.000 0.250 404 T C 1.541 176.400 174.700 0.266 0.000 1.052 404 T CA 0.880 62.937 62.100 -0.072 0.000 1.125 404 T CB -0.811 67.695 68.868 -0.602 0.000 0.908 404 T HN 0.452 nan 8.240 nan 0.000 0.473 405 Y N 1.293 121.608 120.300 0.025 0.000 2.490 405 Y HA 0.444 5.017 4.550 0.038 0.000 0.285 405 Y C 0.508 176.462 175.900 0.089 0.000 1.117 405 Y CA -0.293 57.849 58.100 0.071 0.000 1.262 405 Y CB 0.593 39.074 38.460 0.035 0.000 1.043 405 Y HN 0.013 nan 8.280 nan 0.000 0.553 406 V N 1.640 121.614 119.914 0.101 0.000 2.716 406 V HA 0.089 4.232 4.120 0.039 0.000 0.304 406 V C -0.323 175.788 176.094 0.029 0.000 1.053 406 V CA -1.147 61.167 62.300 0.023 0.000 0.984 406 V CB 1.439 33.300 31.823 0.063 0.000 1.021 406 V HN 0.047 nan 8.190 nan 0.000 0.467 407 D N 2.308 122.702 120.400 -0.011 0.000 2.341 407 D HA 0.112 4.775 4.640 0.039 0.000 0.245 407 D C 0.950 177.234 176.300 -0.027 0.000 1.106 407 D CA -0.127 53.857 54.000 -0.025 0.000 0.905 407 D CB 1.520 42.300 40.800 -0.035 0.000 1.202 407 D HN 0.611 nan 8.370 nan 0.000 0.426 408 E N 0.689 120.851 120.200 -0.062 0.000 2.130 408 E HA -0.228 4.145 4.350 0.039 0.000 0.196 408 E C 1.406 177.983 176.600 -0.038 0.000 0.998 408 E CA 1.319 57.680 56.400 -0.064 0.000 0.806 408 E CB 0.092 29.730 29.700 -0.105 0.000 0.738 408 E HN 0.499 nan 8.360 nan 0.000 0.459 409 D N 0.888 121.268 120.400 -0.033 0.000 2.144 409 D HA -0.187 4.476 4.640 0.039 0.000 0.199 409 D C 1.533 177.833 176.300 -0.000 0.000 0.984 409 D CA 1.052 55.043 54.000 -0.016 0.000 0.834 409 D CB -0.190 40.599 40.800 -0.019 0.000 0.955 409 D HN -0.010 nan 8.370 nan 0.000 0.465 410 K N 0.240 120.639 120.400 -0.002 0.000 2.228 410 K HA 0.129 4.472 4.320 0.039 0.000 0.202 410 K C 2.393 179.009 176.600 0.026 0.000 1.051 410 K CA 0.053 56.346 56.287 0.010 0.000 0.960 410 K CB -0.091 32.412 32.500 0.005 0.000 0.743 410 K HN 0.340 nan 8.250 nan 0.000 0.458 411 I N 1.091 121.675 120.570 0.023 0.000 2.179 411 I HA -0.295 3.898 4.170 0.039 0.000 0.242 411 I C 2.279 178.424 176.117 0.047 0.000 1.088 411 I CA 1.097 62.415 61.300 0.031 0.000 1.357 411 I CB -0.286 37.720 38.000 0.010 0.000 1.051 411 I HN 0.062 nan 8.210 nan 0.000 0.409 412 M N 0.017 119.650 119.600 0.054 0.000 2.080 412 M HA -0.264 4.240 4.480 0.039 0.000 0.260 412 M C 2.255 178.672 176.300 0.195 0.000 1.068 412 M CA 1.814 57.202 55.300 0.147 0.000 1.109 412 M CB -1.463 31.218 32.600 0.135 0.000 1.342 412 M HN 0.286 nan 8.290 nan 0.000 0.405 413 E N -0.187 120.065 120.200 0.086 0.000 2.204 413 E HA -0.089 4.284 4.350 0.039 0.000 0.194 413 E C 2.071 178.685 176.600 0.024 0.000 0.989 413 E CA 1.157 57.573 56.400 0.027 0.000 0.824 413 E CB -0.131 29.572 29.700 0.005 0.000 0.756 413 E HN 0.528 nan 8.360 nan 0.000 0.477 414 G N 1.317 110.146 108.800 0.048 0.000 2.394 414 G HA2 -0.180 3.803 3.960 0.039 0.000 0.214 414 G HA3 -0.180 3.803 3.960 0.039 0.000 0.214 414 G C 1.497 176.433 174.900 0.061 0.000 1.176 414 G CA 0.564 45.695 45.100 0.051 0.000 0.786 414 G HN 0.201 nan 8.290 nan 0.000 0.533 415 I N 0.777 121.398 120.570 0.085 0.000 2.361 415 I HA -0.074 4.119 4.170 0.039 0.000 0.251 415 I C 2.599 178.802 176.117 0.143 0.000 1.133 415 I CA 0.994 62.351 61.300 0.095 0.000 1.413 415 I CB -0.670 37.379 38.000 0.081 0.000 1.073 415 I HN 0.086 nan 8.210 nan 0.000 0.424 416 K N 1.447 121.917 120.400 0.116 0.000 2.001 416 K HA -0.123 4.221 4.320 0.039 0.000 0.208 416 K C 2.197 178.730 176.600 -0.112 0.000 1.048 416 K CA 1.326 57.506 56.287 -0.179 0.000 0.932 416 K CB -0.214 31.995 32.500 -0.485 0.000 0.715 416 K HN 0.286 nan 8.250 nan 0.000 0.437 417 R N 0.364 120.829 120.500 -0.058 0.000 2.120 417 R HA -0.074 4.290 4.340 0.039 0.000 0.234 417 R C 2.465 178.769 176.300 0.006 0.000 1.123 417 R CA 0.956 57.039 56.100 -0.030 0.000 0.975 417 R CB -0.279 30.017 30.300 -0.007 0.000 0.866 417 R HN 0.171 nan 8.270 nan 0.000 0.446 418 L N 0.170 121.410 121.223 0.028 0.000 2.109 418 L HA -0.080 4.283 4.340 0.039 0.000 0.207 418 L C 2.400 179.280 176.870 0.017 0.000 1.086 418 L CA 1.006 55.872 54.840 0.044 0.000 0.760 418 L CB -0.294 41.788 42.059 0.039 0.000 0.910 418 L HN 0.206 nan 8.230 nan 0.000 0.437 419 A N -0.419 122.411 122.820 0.015 0.000 1.902 419 A HA -0.205 4.138 4.320 0.039 0.000 0.217 419 A C 2.088 179.677 177.584 0.008 0.000 1.181 419 A CA 1.596 53.647 52.037 0.024 0.000 0.623 419 A CB -0.403 18.638 19.000 0.068 0.000 0.818 419 A HN 0.436 nan 8.150 nan 0.000 0.443 420 E N -0.391 119.800 120.200 -0.016 0.000 2.106 420 E HA -0.108 4.265 4.350 0.039 0.000 0.192 420 E C 2.123 178.723 176.600 0.001 0.000 0.984 420 E CA 1.579 57.968 56.400 -0.018 0.000 0.806 420 E CB -0.859 28.817 29.700 -0.040 0.000 0.750 420 E HN 0.591 nan 8.360 nan 0.000 0.458 421 T N 1.749 116.311 114.554 0.013 0.000 2.720 421 T HA -0.103 4.270 4.350 0.039 0.000 0.268 421 T C 2.098 176.815 174.700 0.027 0.000 1.037 421 T CA 0.941 63.059 62.100 0.030 0.000 1.144 421 T CB -0.154 68.752 68.868 0.064 0.000 0.864 421 T HN 0.116 nan 8.240 nan 0.000 0.444 422 I N 0.426 121.007 120.570 0.019 0.000 2.286 422 I HA -0.119 4.074 4.170 0.039 0.000 0.245 422 I C 2.521 178.646 176.117 0.014 0.000 1.104 422 I CA 1.187 62.494 61.300 0.012 0.000 1.397 422 I CB -0.246 37.757 38.000 0.004 0.000 1.072 422 I HN 0.163 nan 8.210 nan 0.000 0.417 423 K N 0.701 121.110 120.400 0.015 0.000 2.063 423 K HA -0.210 4.133 4.320 0.039 0.000 0.208 423 K C 2.002 178.608 176.600 0.011 0.000 1.048 423 K CA 1.540 57.836 56.287 0.014 0.000 0.928 423 K CB -0.138 32.369 32.500 0.013 0.000 0.713 423 K HN 0.366 nan 8.250 nan 0.000 0.442 424 E N 0.661 120.866 120.200 0.009 0.000 2.072 424 E HA -0.171 4.202 4.350 0.039 0.000 0.190 424 E C 1.757 178.363 176.600 0.010 0.000 0.982 424 E CA 0.741 57.146 56.400 0.008 0.000 0.803 424 E CB 0.116 29.820 29.700 0.006 0.000 0.755 424 E HN 0.273 nan 8.360 nan 0.000 0.453 425 E N 0.379 120.587 120.200 0.013 0.000 2.516 425 E HA -0.094 4.279 4.350 0.039 0.000 0.199 425 E C 1.616 178.222 176.600 0.011 0.000 1.069 425 E CA 0.098 56.506 56.400 0.014 0.000 0.876 425 E CB 0.178 29.890 29.700 0.020 0.000 0.843 425 E HN 0.234 nan 8.360 nan 0.000 0.530 426 L N -0.265 120.964 121.223 0.010 0.000 2.307 426 L HA -0.022 4.341 4.340 0.039 0.000 0.211 426 L C 1.902 178.777 176.870 0.007 0.000 1.099 426 L CA 0.611 55.456 54.840 0.009 0.000 0.816 426 L CB 0.098 42.163 42.059 0.010 0.000 0.952 426 L HN -0.005 nan 8.230 nan 0.000 0.455 427 K N 0.036 120.440 120.400 0.007 0.000 2.118 427 K HA 0.248 4.592 4.320 0.039 0.000 0.214 427 K C 0.753 177.356 176.600 0.005 0.000 1.023 427 K CA 0.676 56.967 56.287 0.006 0.000 0.948 427 K CB -0.041 32.462 32.500 0.005 0.000 0.851 427 K HN 0.127 nan 8.250 nan 0.000 0.455 428 A N 0.000 122.823 122.820 0.005 0.000 2.254 428 A HA 0.000 4.343 4.320 0.039 0.000 0.244 428 A CA 0.000 52.040 52.037 0.005 0.000 0.836 428 A CB 0.000 19.002 19.000 0.003 0.000 0.831 428 A HN 0.000 nan 8.150 nan 0.000 0.486