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 3k1p_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELRHLRYFV AVVEEQSFTK AADKLCIAQP PLSRQIQNLE EELGIQLLER DATA SEQUENCE GSRPVKTTPE GHFFYQYAIK LLSNVDQMVS MTKRIASVEK TIRIGFVGSL DATA SEQUENCE LFGLLPRIIH LYRQAHPNLR IELYEMGTKA QTEALKEGRI DAGFGRLKIS DATA SEQUENCE DPAIKRTLLR NERLMVAVHA SHPLNQMKDK GVHLNDLIDE KILLYPSSPK DATA SEQUENCE PNFSTHVMNI FSDHGLEPTK INEVRKVQLA LGLVAAGEGI SLVPASTQSI DATA SEQUENCE QLFNLSYVPL LDPDAITPIY IAVRNMEEST YIYSLYETIR QIYAYEGFTE DATA SEQUENCE PPN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.429 176.300 0.216 0.000 1.140 1 M CA 0.000 55.398 55.300 0.163 0.000 0.988 1 M CB 0.000 32.663 32.600 0.106 0.000 1.302 2 E N 1.389 121.807 120.200 0.364 0.000 2.336 2 E HA 0.509 4.857 4.350 -0.003 0.000 0.267 2 E C 0.288 176.950 176.600 0.103 0.000 0.906 2 E CA -0.581 55.906 56.400 0.145 0.000 0.781 2 E CB 2.677 32.344 29.700 -0.055 0.000 1.261 2 E HN 0.274 nan 8.360 nan 0.000 0.436 3 L N 0.751 121.992 121.223 0.030 0.000 2.376 3 L HA -0.022 4.316 4.340 -0.003 0.000 0.219 3 L C 2.446 179.327 176.870 0.020 0.000 1.133 3 L CA 0.765 55.619 54.840 0.023 0.000 0.816 3 L CB -0.170 41.889 42.059 0.001 0.000 0.933 3 L HN 0.371 nan 8.230 nan 0.000 0.449 4 R N -0.271 120.200 120.500 -0.049 0.000 2.092 4 R HA -0.162 4.176 4.340 -0.003 0.000 0.231 4 R C 2.118 178.474 176.300 0.093 0.000 1.119 4 R CA 1.445 57.539 56.100 -0.009 0.000 0.970 4 R CB -0.152 30.072 30.300 -0.127 0.000 0.864 4 R HN 0.460 nan 8.270 nan 0.000 0.440 5 H N -0.534 118.639 119.070 0.173 0.000 2.491 5 H HA -0.046 4.509 4.556 -0.003 0.000 0.290 5 H C 1.719 177.187 175.328 0.232 0.000 1.050 5 H CA 1.141 57.293 56.048 0.173 0.000 1.309 5 H CB 0.159 29.982 29.762 0.102 0.000 1.392 5 H HN 0.183 nan 8.280 nan 0.000 0.554 6 L N -0.306 121.082 121.223 0.275 0.000 2.307 6 L HA 0.039 4.378 4.340 -0.003 0.000 0.211 6 L C 2.154 179.139 176.870 0.192 0.000 1.099 6 L CA 0.342 55.318 54.840 0.227 0.000 0.816 6 L CB 0.073 42.172 42.059 0.067 0.000 0.952 6 L HN 0.152 nan 8.230 nan 0.000 0.455 7 R N -0.909 119.676 120.500 0.142 0.000 2.240 7 R HA -0.017 4.321 4.340 -0.003 0.000 0.203 7 R C 1.633 177.915 176.300 -0.030 0.000 1.011 7 R CA 0.881 56.995 56.100 0.023 0.000 1.007 7 R CB -0.033 30.235 30.300 -0.052 0.000 0.911 7 R HN 0.365 nan 8.270 nan 0.000 0.468 8 Y N -1.526 118.839 120.300 0.108 0.000 2.476 8 Y HA -0.030 4.518 4.550 -0.003 0.000 0.283 8 Y C 1.792 177.784 175.900 0.153 0.000 1.109 8 Y CA 0.303 58.469 58.100 0.110 0.000 1.246 8 Y CB -0.050 38.480 38.460 0.117 0.000 1.068 8 Y HN -0.078 nan 8.280 nan 0.000 0.552 9 F N -0.447 119.630 119.950 0.211 0.000 2.163 9 F HA -0.119 4.406 4.527 -0.004 0.000 0.297 9 F C 1.968 177.844 175.800 0.126 0.000 1.094 9 F CA 1.049 59.150 58.000 0.169 0.000 1.290 9 F CB -0.522 38.610 39.000 0.220 0.000 1.017 9 F HN -0.229 nan 8.300 nan 0.000 0.483 10 V N 0.551 120.525 119.914 0.100 0.000 2.490 10 V HA -0.262 3.856 4.120 -0.003 0.000 0.250 10 V C 2.604 178.648 176.094 -0.084 0.000 1.061 10 V CA 1.636 63.932 62.300 -0.007 0.000 1.064 10 V CB -1.492 30.348 31.823 0.028 0.000 0.670 10 V HN 0.453 nan 8.190 nan 0.000 0.461 11 A N -0.753 122.019 122.820 -0.079 0.000 2.209 11 A HA 0.019 4.338 4.320 -0.003 0.000 0.212 11 A C 2.095 179.590 177.584 -0.147 0.000 1.158 11 A CA 1.417 53.391 52.037 -0.105 0.000 0.742 11 A CB -0.173 18.759 19.000 -0.114 0.000 0.790 11 A HN 0.400 nan 8.150 nan 0.000 0.472 12 V N -1.693 118.093 119.914 -0.213 0.000 2.908 12 V HA -0.048 4.071 4.120 -0.003 0.000 0.240 12 V C 2.335 178.220 176.094 -0.347 0.000 1.117 12 V CA 1.125 63.234 62.300 -0.318 0.000 1.133 12 V CB -0.215 31.404 31.823 -0.339 0.000 0.857 12 V HN 0.255 nan 8.190 nan 0.000 0.478 13 V N 0.402 120.078 119.914 -0.397 0.000 2.307 13 V HA -0.199 3.919 4.120 -0.003 0.000 0.245 13 V C 2.323 178.272 176.094 -0.241 0.000 1.045 13 V CA 2.013 64.085 62.300 -0.381 0.000 1.024 13 V CB -0.644 30.867 31.823 -0.519 0.000 0.651 13 V HN 0.569 nan 8.190 nan 0.000 0.449 14 E N -0.327 119.794 120.200 -0.133 0.000 2.347 14 E HA -0.146 4.202 4.350 -0.003 0.000 0.196 14 E C 2.002 178.552 176.600 -0.084 0.000 1.008 14 E CA 0.640 57.006 56.400 -0.056 0.000 0.852 14 E CB 0.050 29.753 29.700 0.004 0.000 0.783 14 E HN 0.557 nan 8.360 nan 0.000 0.505 15 E N 0.021 120.146 120.200 -0.126 0.000 2.415 15 E HA -0.008 4.341 4.350 -0.003 0.000 0.197 15 E C 0.480 177.003 176.600 -0.129 0.000 1.007 15 E CA 0.136 56.465 56.400 -0.119 0.000 0.890 15 E CB 0.417 30.039 29.700 -0.130 0.000 0.891 15 E HN 0.201 nan 8.360 nan 0.000 0.496 16 Q N -0.323 119.379 119.800 -0.164 0.000 2.348 16 Q HA -0.183 4.155 4.340 -0.003 0.000 0.221 16 Q C -0.066 175.855 176.000 -0.131 0.000 0.735 16 Q CA 1.170 56.889 55.803 -0.141 0.000 1.351 16 Q CB -1.319 27.366 28.738 -0.089 0.000 1.640 16 Q HN 0.088 nan 8.270 nan 0.000 0.667 17 S N -2.525 113.065 115.700 -0.184 0.000 2.570 17 S HA 0.635 5.104 4.470 -0.003 0.000 0.270 17 S C -0.679 173.781 174.600 -0.233 0.000 1.149 17 S CA -0.735 57.391 58.200 -0.125 0.000 0.837 17 S CB 0.940 64.122 63.200 -0.030 0.000 1.124 17 S HN 0.179 nan 8.310 nan 0.000 0.465 18 F N 1.048 120.994 119.950 -0.006 0.000 2.714 18 F HA 0.150 4.677 4.527 -0.000 0.000 0.294 18 F C 2.417 178.219 175.800 0.004 0.000 1.120 18 F CA 0.449 58.451 58.000 0.002 0.000 1.398 18 F CB -0.039 38.964 39.000 0.006 0.000 1.120 18 F HN 0.545 nan 8.300 nan 0.000 0.589 19 T N -0.600 114.045 114.554 0.151 0.000 2.737 19 T HA -0.090 4.258 4.350 -0.003 0.000 0.265 19 T C 0.684 175.415 174.700 0.052 0.000 1.038 19 T CA 1.161 63.314 62.100 0.089 0.000 1.144 19 T CB -0.135 68.769 68.868 0.061 0.000 0.866 19 T HN -0.005 nan 8.240 nan 0.000 0.434 20 K N 0.794 121.208 120.400 0.023 0.000 2.613 20 K HA 0.635 4.953 4.320 -0.003 0.000 0.248 20 K C -1.445 175.137 176.600 -0.030 0.000 0.959 20 K CA -0.370 55.918 56.287 0.001 0.000 0.855 20 K CB 2.185 34.683 32.500 -0.002 0.000 1.143 20 K HN 0.110 nan 8.250 nan 0.000 0.437 21 A N 2.075 124.876 122.820 -0.033 0.000 3.300 21 A HA 0.610 4.929 4.320 -0.003 0.000 0.300 21 A C -0.425 177.130 177.584 -0.048 0.000 1.099 21 A CA -0.386 51.612 52.037 -0.066 0.000 0.846 21 A CB 0.640 19.567 19.000 -0.121 0.000 1.255 21 A HN 0.618 nan 8.150 nan 0.000 0.519 22 A N 0.618 123.413 122.820 -0.042 0.000 3.165 22 A HA 0.501 4.819 4.320 -0.003 0.000 0.212 22 A C -0.091 177.468 177.584 -0.043 0.000 0.935 22 A CA -0.071 51.942 52.037 -0.040 0.000 1.100 22 A CB -0.048 18.940 19.000 -0.020 0.000 1.260 22 A HN 0.297 nan 8.150 nan 0.000 0.532 23 D N 0.395 120.765 120.400 -0.050 0.000 2.347 23 D HA 0.055 4.693 4.640 -0.003 0.000 0.213 23 D C 1.262 177.531 176.300 -0.052 0.000 0.985 23 D CA 0.910 54.883 54.000 -0.045 0.000 0.879 23 D CB 0.401 41.175 40.800 -0.043 0.000 0.919 23 D HN 0.584 nan 8.370 nan 0.000 0.526 24 K N -0.308 120.051 120.400 -0.068 0.000 2.959 24 K HA 0.462 4.780 4.320 -0.003 0.000 0.336 24 K C -0.304 176.251 176.600 -0.074 0.000 0.984 24 K CA -0.362 55.878 56.287 -0.079 0.000 1.325 24 K CB 0.386 32.819 32.500 -0.111 0.000 1.390 24 K HN -0.110 nan 8.250 nan 0.000 0.615 25 L N 0.412 121.581 121.223 -0.090 0.000 2.410 25 L HA 0.310 4.649 4.340 -0.003 0.000 0.270 25 L C -1.053 175.763 176.870 -0.090 0.000 0.983 25 L CA -0.962 53.834 54.840 -0.074 0.000 0.822 25 L CB 1.945 43.968 42.059 -0.060 0.000 1.285 25 L HN 0.783 nan 8.230 nan 0.000 0.409 26 C N 4.107 123.371 119.300 -0.061 0.000 2.738 26 C HA -0.136 4.322 4.460 -0.003 0.000 0.270 26 C C -0.065 174.886 174.990 -0.065 0.000 1.049 26 C CA 0.044 59.035 59.018 -0.044 0.000 2.684 26 C CB -2.821 24.902 27.740 -0.029 0.000 1.606 26 C HN 0.645 nan 8.230 nan 0.000 0.416 27 I N -0.980 119.568 120.570 -0.037 0.000 2.656 27 I HA 0.824 4.993 4.170 -0.003 0.000 0.292 27 I C 0.211 176.371 176.117 0.072 0.000 1.144 27 I CA -0.591 60.708 61.300 -0.002 0.000 1.038 27 I CB 1.598 39.536 38.000 -0.103 0.000 1.244 27 I HN 0.402 nan 8.210 nan 0.000 0.420 28 A N 4.097 127.005 122.820 0.148 0.000 3.054 28 A HA 0.527 4.845 4.320 -0.003 0.000 0.207 28 A C 0.850 178.498 177.584 0.108 0.000 1.942 28 A CA 0.329 52.432 52.037 0.111 0.000 0.878 28 A CB 0.770 19.835 19.000 0.107 0.000 1.860 28 A HN 0.917 nan 8.150 nan 0.000 0.706 29 Q N -2.384 117.472 119.800 0.093 0.000 2.486 29 Q HA 0.101 4.440 4.340 -0.003 0.000 0.204 29 Q C -1.265 174.783 176.000 0.080 0.000 0.736 29 Q CA 0.181 56.038 55.803 0.090 0.000 0.933 29 Q CB 0.112 28.892 28.738 0.070 0.000 1.308 29 Q HN 0.479 nan 8.270 nan 0.000 0.469 30 P HA -0.033 nan 4.420 nan 0.000 0.215 30 P C -2.063 175.259 177.300 0.037 0.000 1.157 30 P CA 1.208 64.333 63.100 0.041 0.000 0.863 30 P CB -0.696 31.021 31.700 0.030 0.000 0.787 31 P HA 0.206 nan 4.420 nan 0.000 0.214 31 P C -0.015 177.287 177.300 0.004 0.000 1.826 31 P CA 0.216 63.318 63.100 0.004 0.000 0.977 31 P CB -0.461 31.224 31.700 -0.024 0.000 1.930 32 L N -0.121 121.136 121.223 0.057 0.000 2.872 32 L HA 0.223 4.561 4.340 -0.003 0.000 0.245 32 L C 0.889 177.826 176.870 0.112 0.000 1.211 32 L CA 0.428 55.336 54.840 0.113 0.000 1.013 32 L CB 0.209 42.377 42.059 0.182 0.000 1.326 32 L HN 0.062 nan 8.230 nan 0.000 0.525 33 S N -1.768 113.963 115.700 0.053 0.000 2.917 33 S HA 0.155 4.623 4.470 -0.003 0.000 0.269 33 S C 1.633 176.244 174.600 0.018 0.000 1.072 33 S CA -0.431 57.798 58.200 0.048 0.000 0.967 33 S CB 0.334 63.553 63.200 0.032 0.000 0.906 33 S HN 0.282 nan 8.310 nan 0.000 0.463 34 R N 1.471 121.969 120.500 -0.004 0.000 2.115 34 R HA 0.134 4.473 4.340 -0.003 0.000 0.226 34 R C 1.513 177.802 176.300 -0.018 0.000 1.100 34 R CA 0.851 56.943 56.100 -0.013 0.000 0.980 34 R CB -0.086 30.203 30.300 -0.018 0.000 0.875 34 R HN 0.274 nan 8.270 nan 0.000 0.445 35 Q N 0.042 119.807 119.800 -0.059 0.000 2.451 35 Q HA 0.053 4.391 4.340 -0.003 0.000 0.206 35 Q C 1.712 177.746 176.000 0.056 0.000 0.947 35 Q CA 0.662 56.419 55.803 -0.076 0.000 0.937 35 Q CB 0.527 29.008 28.738 -0.429 0.000 1.025 35 Q HN 0.345 nan 8.270 nan 0.000 0.511 36 I N -0.674 119.923 120.570 0.046 0.000 3.081 36 I HA -0.041 4.127 4.170 -0.003 0.000 0.274 36 I C 1.748 177.869 176.117 0.006 0.000 1.178 36 I CA 0.672 62.023 61.300 0.085 0.000 1.460 36 I CB -0.626 37.454 38.000 0.133 0.000 1.137 36 I HN 0.151 nan 8.210 nan 0.000 0.443 37 Q N 0.821 120.613 119.800 -0.013 0.000 2.389 37 Q HA -0.043 4.295 4.340 -0.003 0.000 0.204 37 Q C 1.697 177.639 176.000 -0.097 0.000 0.944 37 Q CA 0.535 56.310 55.803 -0.047 0.000 0.908 37 Q CB 0.076 28.799 28.738 -0.025 0.000 1.002 37 Q HN 0.444 nan 8.270 nan 0.000 0.493 38 N N 0.808 119.430 118.700 -0.130 0.000 2.166 38 N HA -0.151 4.587 4.740 -0.003 0.000 0.186 38 N C 1.568 176.862 175.510 -0.360 0.000 1.019 38 N CA 0.813 53.733 53.050 -0.217 0.000 0.856 38 N CB -0.104 38.275 38.487 -0.180 0.000 0.993 38 N HN 0.187 nan 8.380 nan 0.000 0.426 39 L N 1.127 122.074 121.223 -0.460 0.000 2.109 39 L HA -0.024 4.314 4.340 -0.003 0.000 0.207 39 L C 1.782 178.525 176.870 -0.211 0.000 1.086 39 L CA 1.463 56.089 54.840 -0.358 0.000 0.760 39 L CB -0.149 41.738 42.059 -0.286 0.000 0.910 39 L HN 0.120 nan 8.230 nan 0.000 0.437 40 E N -0.367 119.719 120.200 -0.189 0.000 2.011 40 E HA -0.115 4.233 4.350 -0.003 0.000 0.191 40 E C 0.766 177.306 176.600 -0.101 0.000 0.979 40 E CA 0.862 57.171 56.400 -0.152 0.000 0.822 40 E CB -0.200 29.421 29.700 -0.132 0.000 0.782 40 E HN 0.434 nan 8.360 nan 0.000 0.459 41 E N 0.929 121.080 120.200 -0.082 0.000 2.515 41 E HA -0.014 4.335 4.350 -0.003 0.000 0.315 41 E C 0.438 177.006 176.600 -0.053 0.000 1.523 41 E CA 0.032 56.398 56.400 -0.056 0.000 1.704 41 E CB 0.227 29.901 29.700 -0.043 0.000 1.395 41 E HN 0.265 nan 8.360 nan 0.000 0.490 42 E N 0.006 120.171 120.200 -0.058 0.000 2.879 42 E HA 0.032 4.380 4.350 -0.003 0.000 0.206 42 E C 1.208 177.788 176.600 -0.033 0.000 0.969 42 E CA 0.087 56.459 56.400 -0.046 0.000 1.496 42 E CB 0.339 30.003 29.700 -0.060 0.000 1.454 42 E HN 0.230 nan 8.360 nan 0.000 0.750 43 L N 0.192 121.393 121.223 -0.036 0.000 2.513 43 L HA 0.397 4.736 4.340 -0.003 0.000 0.222 43 L C 0.685 177.543 176.870 -0.020 0.000 1.096 43 L CA 0.634 55.462 54.840 -0.020 0.000 0.857 43 L CB 1.161 43.215 42.059 -0.009 0.000 1.026 43 L HN 0.315 nan 8.230 nan 0.000 0.469 44 G N 1.702 110.483 108.800 -0.032 0.000 2.956 44 G HA2 -0.139 3.820 3.960 -0.003 0.000 0.263 44 G HA3 -0.139 3.820 3.960 -0.003 0.000 0.263 44 G C -0.474 174.406 174.900 -0.032 0.000 1.090 44 G CA -0.066 45.016 45.100 -0.029 0.000 1.185 44 G HN 0.271 nan 8.290 nan 0.000 0.566 45 I N -2.698 117.840 120.570 -0.053 0.000 2.894 45 I HA 0.831 4.999 4.170 -0.003 0.000 0.302 45 I C -0.426 175.646 176.117 -0.074 0.000 1.188 45 I CA -1.381 59.880 61.300 -0.064 0.000 1.014 45 I CB 2.255 40.195 38.000 -0.101 0.000 1.242 45 I HN 0.165 nan 8.210 nan 0.000 0.430 46 Q N 3.084 122.850 119.800 -0.056 0.000 2.323 46 Q HA 0.639 4.978 4.340 -0.003 0.000 0.271 46 Q C -1.105 174.878 176.000 -0.028 0.000 1.048 46 Q CA -0.620 55.160 55.803 -0.039 0.000 0.792 46 Q CB 3.076 31.807 28.738 -0.011 0.000 1.280 46 Q HN 0.603 nan 8.270 nan 0.000 0.441 47 L N 0.604 121.815 121.223 -0.019 0.000 2.879 47 L HA 0.428 4.766 4.340 -0.003 0.000 0.209 47 L C 0.078 177.011 176.870 0.105 0.000 1.461 47 L CA -0.374 54.484 54.840 0.030 0.000 2.632 47 L CB -0.132 41.902 42.059 -0.041 0.000 2.474 47 L HN 0.452 nan 8.230 nan 0.000 0.919 48 L N 0.129 121.453 121.223 0.169 0.000 2.475 48 L HA 0.150 4.489 4.340 -0.003 0.000 0.250 48 L C 0.356 177.301 176.870 0.125 0.000 1.224 48 L CA -0.066 54.874 54.840 0.167 0.000 0.821 48 L CB 0.192 42.374 42.059 0.205 0.000 1.141 48 L HN 0.342 nan 8.230 nan 0.000 0.494 49 E N 0.015 120.284 120.200 0.115 0.000 2.330 49 E HA 0.430 4.778 4.350 -0.003 0.000 0.256 49 E C -0.746 175.923 176.600 0.116 0.000 1.146 49 E CA -0.746 55.709 56.400 0.092 0.000 0.945 49 E CB 1.108 30.851 29.700 0.071 0.000 1.182 49 E HN 0.227 nan 8.360 nan 0.000 0.480 50 R N -0.630 119.907 120.500 0.061 0.000 2.921 50 R HA 0.369 4.707 4.340 -0.003 0.000 0.269 50 R C -1.487 174.788 176.300 -0.041 0.000 1.696 50 R CA -0.091 56.010 56.100 0.001 0.000 1.161 50 R CB 1.196 31.473 30.300 -0.038 0.000 1.337 50 R HN 0.579 nan 8.270 nan 0.000 0.496 51 G N 1.814 110.599 108.800 -0.026 0.000 3.163 51 G HA2 0.118 4.077 3.960 -0.003 0.000 0.266 51 G HA3 0.118 4.077 3.960 -0.003 0.000 0.266 51 G C -0.669 174.278 174.900 0.080 0.000 3.692 51 G CA -0.226 44.911 45.100 0.063 0.000 0.490 51 G HN 0.489 nan 8.290 nan 0.000 0.318 52 S N 1.057 116.798 115.700 0.069 0.000 2.634 52 S HA 0.693 5.162 4.470 -0.003 0.000 0.261 52 S C 0.315 174.960 174.600 0.075 0.000 1.271 52 S CA -0.629 57.604 58.200 0.055 0.000 0.985 52 S CB 1.322 64.541 63.200 0.033 0.000 0.968 52 S HN 0.612 nan 8.310 nan 0.000 0.568 53 R N 1.147 121.678 120.500 0.053 0.000 2.295 53 R HA 0.544 4.882 4.340 -0.003 0.000 0.324 53 R C -2.512 173.804 176.300 0.027 0.000 0.968 53 R CA -1.470 54.658 56.100 0.047 0.000 0.837 53 R CB 0.325 30.651 30.300 0.043 0.000 1.133 53 R HN 0.534 nan 8.270 nan 0.000 0.450 54 P HA 0.164 nan 4.420 nan 0.000 0.279 54 P C -0.665 176.649 177.300 0.022 0.000 1.252 54 P CA -0.761 62.349 63.100 0.016 0.000 0.811 54 P CB 0.717 32.414 31.700 -0.005 0.000 1.035 55 V N 1.913 121.841 119.914 0.022 0.000 2.446 55 V HA 0.069 4.187 4.120 -0.003 0.000 0.276 55 V C 0.801 176.893 176.094 -0.004 0.000 1.030 55 V CA 0.034 62.354 62.300 0.033 0.000 1.033 55 V CB -0.344 31.501 31.823 0.037 0.000 0.993 55 V HN 0.457 nan 8.190 nan 0.000 0.477 56 K N 3.445 123.852 120.400 0.011 0.000 2.172 56 K HA 0.411 4.729 4.320 -0.003 0.000 0.276 56 K C 0.424 177.031 176.600 0.010 0.000 1.013 56 K CA -0.498 55.787 56.287 -0.002 0.000 0.913 56 K CB 1.189 33.690 32.500 0.001 0.000 1.055 56 K HN 0.845 nan 8.250 nan 0.000 0.461 57 T N 0.034 114.590 114.554 0.003 0.000 2.918 57 T HA 0.134 4.483 4.350 -0.003 0.000 0.302 57 T C 0.377 175.117 174.700 0.068 0.000 1.045 57 T CA -0.768 61.362 62.100 0.050 0.000 1.114 57 T CB 0.849 69.772 68.868 0.092 0.000 0.965 57 T HN 0.610 nan 8.240 nan 0.000 0.540 58 T N 0.139 114.761 114.554 0.113 0.000 2.907 58 T HA 0.419 4.767 4.350 -0.003 0.000 0.284 58 T C -1.903 172.883 174.700 0.143 0.000 1.004 58 T CA -1.990 60.171 62.100 0.103 0.000 1.063 58 T CB 1.039 69.966 68.868 0.099 0.000 0.992 58 T HN 0.254 nan 8.240 nan 0.000 0.483 59 P HA -0.144 nan 4.420 nan 0.000 0.215 59 P C 1.361 178.779 177.300 0.197 0.000 1.163 59 P CA 1.166 64.338 63.100 0.119 0.000 0.894 59 P CB 0.134 31.875 31.700 0.067 0.000 0.791 60 E N -1.134 119.166 120.200 0.167 0.000 2.072 60 E HA -0.058 4.290 4.350 -0.003 0.000 0.191 60 E C 2.130 178.905 176.600 0.291 0.000 0.985 60 E CA 1.450 57.968 56.400 0.196 0.000 0.801 60 E CB -1.160 28.612 29.700 0.121 0.000 0.750 60 E HN 0.199 nan 8.360 nan 0.000 0.452 61 G N -0.999 107.958 108.800 0.262 0.000 2.848 61 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.208 61 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.208 61 G C 1.152 176.318 174.900 0.443 0.000 1.152 61 G CA 0.184 45.473 45.100 0.315 0.000 0.789 61 G HN 0.285 nan 8.290 nan 0.000 0.531 62 H N -0.740 118.520 119.070 0.316 0.000 2.520 62 H HA 0.070 4.624 4.556 -0.003 0.000 0.279 62 H C 1.759 177.320 175.328 0.388 0.000 0.990 62 H CA 0.138 56.375 56.048 0.315 0.000 1.288 62 H CB 0.260 30.145 29.762 0.205 0.000 1.446 62 H HN 0.362 nan 8.280 nan 0.000 0.538 63 F N 0.380 120.509 119.950 0.298 0.000 2.259 63 F HA -0.117 4.408 4.527 -0.003 0.000 0.298 63 F C 1.907 177.862 175.800 0.259 0.000 1.088 63 F CA 0.759 58.892 58.000 0.221 0.000 1.358 63 F CB -0.677 38.427 39.000 0.173 0.000 1.040 63 F HN 0.030 nan 8.300 nan 0.000 0.505 64 F N -0.588 119.386 119.950 0.040 0.000 2.186 64 F HA -0.143 4.383 4.527 -0.002 0.000 0.299 64 F C 2.287 178.155 175.800 0.113 0.000 1.090 64 F CA 1.517 59.538 58.000 0.034 0.000 1.307 64 F CB -0.831 38.200 39.000 0.051 0.000 1.019 64 F HN 0.117 nan 8.300 nan 0.000 0.489 65 Y N 2.013 122.426 120.300 0.187 0.000 2.030 65 Y HA -0.224 4.325 4.550 -0.002 0.000 0.274 65 Y C 1.288 177.124 175.900 -0.107 0.000 1.153 65 Y CA 1.656 59.815 58.100 0.098 0.000 1.115 65 Y CB -1.093 37.342 38.460 -0.042 0.000 0.969 65 Y HN 0.139 nan 8.280 nan 0.000 0.488 66 Q N -0.566 119.091 119.800 -0.239 0.000 2.373 66 Q HA 0.065 4.404 4.340 -0.003 0.000 0.255 66 Q C 0.224 176.083 176.000 -0.236 0.000 0.980 66 Q CA 0.533 56.165 55.803 -0.285 0.000 0.882 66 Q CB 0.875 29.523 28.738 -0.150 0.000 1.249 66 Q HN 0.758 nan 8.270 nan 0.000 0.438 67 Y N 0.476 120.550 120.300 -0.376 0.000 2.732 67 Y HA -0.383 4.165 4.550 -0.003 0.000 0.475 67 Y C 1.163 176.822 175.900 -0.403 0.000 1.340 67 Y CA 2.333 60.192 58.100 -0.402 0.000 2.437 67 Y CB -1.892 36.232 38.460 -0.559 0.000 1.009 67 Y HN 0.660 nan 8.280 nan 0.000 0.521 68 A N 1.161 123.409 122.820 -0.953 0.000 2.066 68 A HA 0.176 4.494 4.320 -0.003 0.000 0.218 68 A C 1.875 179.168 177.584 -0.485 0.000 1.157 68 A CA 1.661 53.192 52.037 -0.842 0.000 0.670 68 A CB -0.809 17.884 19.000 -0.512 0.000 0.804 68 A HN 0.692 nan 8.150 nan 0.000 0.453 69 I N -1.555 118.748 120.570 -0.445 0.000 3.860 69 I HA 0.023 4.192 4.170 -0.003 0.000 0.319 69 I C 2.153 178.119 176.117 -0.251 0.000 1.279 69 I CA 0.412 61.510 61.300 -0.336 0.000 1.220 69 I CB 0.093 37.861 38.000 -0.387 0.000 1.027 69 I HN 0.142 nan 8.210 nan 0.000 0.428 70 K N 1.517 121.763 120.400 -0.257 0.000 2.202 70 K HA 0.123 4.441 4.320 -0.003 0.000 0.201 70 K C 1.935 178.444 176.600 -0.152 0.000 1.051 70 K CA 0.827 57.016 56.287 -0.163 0.000 0.977 70 K CB 0.358 32.795 32.500 -0.106 0.000 0.792 70 K HN 0.293 nan 8.250 nan 0.000 0.469 71 L N 0.939 122.022 121.223 -0.233 0.000 2.307 71 L HA 0.013 4.351 4.340 -0.003 0.000 0.211 71 L C 2.397 179.167 176.870 -0.168 0.000 1.099 71 L CA 0.276 55.004 54.840 -0.186 0.000 0.816 71 L CB -0.053 41.867 42.059 -0.232 0.000 0.952 71 L HN 0.142 nan 8.230 nan 0.000 0.455 72 L N -1.192 119.908 121.223 -0.203 0.000 2.217 72 L HA -0.136 4.203 4.340 -0.003 0.000 0.211 72 L C 2.503 179.307 176.870 -0.110 0.000 1.107 72 L CA 0.892 55.646 54.840 -0.143 0.000 0.783 72 L CB 0.088 42.058 42.059 -0.148 0.000 0.919 72 L HN 0.096 nan 8.230 nan 0.000 0.442 73 S N -0.895 114.735 115.700 -0.117 0.000 2.527 73 S HA -0.042 4.426 4.470 -0.003 0.000 0.222 73 S C 1.529 176.087 174.600 -0.069 0.000 0.985 73 S CA 0.650 58.797 58.200 -0.088 0.000 0.921 73 S CB -0.376 62.768 63.200 -0.092 0.000 0.772 73 S HN 0.551 nan 8.310 nan 0.000 0.529 74 N N 0.033 118.691 118.700 -0.071 0.000 2.354 74 N HA -0.018 4.721 4.740 -0.003 0.000 0.179 74 N C 1.343 176.827 175.510 -0.045 0.000 1.021 74 N CA 0.967 53.986 53.050 -0.051 0.000 0.887 74 N CB 0.185 38.646 38.487 -0.043 0.000 0.974 74 N HN 0.215 nan 8.380 nan 0.000 0.437 75 V N 0.886 120.769 119.914 -0.051 0.000 2.649 75 V HA -0.089 4.029 4.120 -0.003 0.000 0.248 75 V C 1.164 177.233 176.094 -0.041 0.000 1.054 75 V CA 1.367 63.642 62.300 -0.042 0.000 1.073 75 V CB -0.198 31.599 31.823 -0.044 0.000 0.699 75 V HN 0.184 nan 8.190 nan 0.000 0.463 76 D N 0.454 120.825 120.400 -0.048 0.000 2.194 76 D HA -0.134 4.504 4.640 -0.003 0.000 0.204 76 D C 2.232 178.508 176.300 -0.039 0.000 0.964 76 D CA 1.147 55.121 54.000 -0.044 0.000 0.846 76 D CB -0.115 40.655 40.800 -0.050 0.000 0.962 76 D HN 0.701 nan 8.370 nan 0.000 0.490 77 Q N -0.427 119.349 119.800 -0.040 0.000 2.425 77 Q HA 0.105 4.443 4.340 -0.003 0.000 0.204 77 Q C 1.899 177.878 176.000 -0.035 0.000 0.933 77 Q CA 0.251 56.032 55.803 -0.036 0.000 0.939 77 Q CB -0.022 28.694 28.738 -0.037 0.000 1.044 77 Q HN 0.160 nan 8.270 nan 0.000 0.513 78 M N 0.390 119.970 119.600 -0.033 0.000 2.254 78 M HA -0.092 4.386 4.480 -0.003 0.000 0.265 78 M C 1.352 177.636 176.300 -0.027 0.000 1.066 78 M CA 1.108 56.391 55.300 -0.029 0.000 1.123 78 M CB 0.248 32.832 32.600 -0.026 0.000 1.388 78 M HN 0.224 nan 8.290 nan 0.000 0.425 79 V N -0.996 118.902 119.914 -0.027 0.000 2.453 79 V HA -0.132 3.986 4.120 -0.003 0.000 0.247 79 V C 1.349 177.428 176.094 -0.025 0.000 1.048 79 V CA 1.485 63.770 62.300 -0.024 0.000 1.049 79 V CB -0.536 31.272 31.823 -0.024 0.000 0.672 79 V HN 0.386 nan 8.190 nan 0.000 0.457 80 S N -0.344 115.340 115.700 -0.028 0.000 2.577 80 S HA 0.449 4.917 4.470 -0.003 0.000 0.239 80 S C 0.626 175.204 174.600 -0.035 0.000 1.236 80 S CA 0.006 58.188 58.200 -0.029 0.000 1.233 80 S CB 0.362 63.545 63.200 -0.028 0.000 0.908 80 S HN 0.555 nan 8.310 nan 0.000 0.493 81 M N -0.167 119.411 119.600 -0.035 0.000 1.957 81 M HA 0.123 4.602 4.480 -0.003 0.000 0.281 81 M C 1.065 177.342 176.300 -0.037 0.000 1.076 81 M CA 0.753 56.028 55.300 -0.041 0.000 1.083 81 M CB 0.119 32.695 32.600 -0.041 0.000 1.933 81 M HN 0.125 nan 8.290 nan 0.000 0.667 82 T N 0.174 114.710 114.554 -0.029 0.000 3.081 82 T HA 0.119 4.467 4.350 -0.003 0.000 0.255 82 T C 1.509 176.196 174.700 -0.020 0.000 1.113 82 T CA 0.565 62.651 62.100 -0.023 0.000 1.082 82 T CB -0.030 68.827 68.868 -0.018 0.000 0.939 82 T HN 0.297 nan 8.240 nan 0.000 0.506 83 K N 0.961 121.347 120.400 -0.023 0.000 2.418 83 K HA 0.172 4.490 4.320 -0.003 0.000 0.195 83 K C 2.159 178.744 176.600 -0.025 0.000 1.035 83 K CA 0.140 56.415 56.287 -0.021 0.000 1.003 83 K CB 0.096 32.584 32.500 -0.020 0.000 0.793 83 K HN 0.203 nan 8.250 nan 0.000 0.494 84 R N 1.089 121.568 120.500 -0.035 0.000 2.276 84 R HA -0.002 4.336 4.340 -0.003 0.000 0.203 84 R C 0.832 177.115 176.300 -0.029 0.000 1.017 84 R CA 0.084 56.155 56.100 -0.049 0.000 1.010 84 R CB -0.400 29.852 30.300 -0.079 0.000 0.900 84 R HN 0.155 nan 8.270 nan 0.000 0.469 85 I N -2.247 118.316 120.570 -0.013 0.000 2.948 85 I HA 0.046 4.214 4.170 -0.003 0.000 0.290 85 I C 0.556 176.691 176.117 0.030 0.000 1.226 85 I CA 0.497 61.801 61.300 0.007 0.000 1.413 85 I CB 0.858 38.859 38.000 0.003 0.000 1.352 85 I HN -0.140 nan 8.210 nan 0.000 0.597 86 A N 3.192 126.045 122.820 0.054 0.000 2.622 86 A HA 0.530 4.849 4.320 -0.003 0.000 0.283 86 A C 0.459 178.084 177.584 0.069 0.000 0.998 86 A CA 0.349 52.434 52.037 0.082 0.000 0.985 86 A CB -0.524 18.572 19.000 0.159 0.000 1.236 86 A HN 1.379 nan 8.150 nan 0.000 0.559 87 S N -0.506 115.218 115.700 0.040 0.000 2.994 87 S HA -0.129 4.339 4.470 -0.003 0.000 0.848 87 S C -0.087 174.524 174.600 0.018 0.000 0.929 87 S CA 0.173 58.388 58.200 0.025 0.000 1.388 87 S CB -0.965 62.250 63.200 0.025 0.000 1.001 87 S HN 1.428 nan 8.310 nan 0.000 0.347 88 V N 6.044 125.960 119.914 0.003 0.000 2.434 88 V HA 0.223 4.341 4.120 -0.003 0.000 0.281 88 V C 1.287 177.377 176.094 -0.007 0.000 1.005 88 V CA 1.361 63.654 62.300 -0.011 0.000 1.089 88 V CB 0.538 32.351 31.823 -0.016 0.000 0.978 88 V HN 0.960 nan 8.190 nan 0.000 0.474 89 E N 2.043 122.236 120.200 -0.012 0.000 2.461 89 E HA 0.137 4.485 4.350 -0.003 0.000 0.185 89 E C 0.134 176.723 176.600 -0.018 0.000 0.942 89 E CA -0.270 56.126 56.400 -0.007 0.000 1.434 89 E CB 0.649 30.353 29.700 0.007 0.000 1.899 89 E HN 0.518 nan 8.360 nan 0.000 0.862 90 K N 1.277 121.649 120.400 -0.045 0.000 2.274 90 K HA 0.392 4.710 4.320 -0.003 0.000 0.262 90 K C -1.174 175.344 176.600 -0.135 0.000 0.961 90 K CA -0.140 56.096 56.287 -0.085 0.000 0.833 90 K CB 1.510 33.941 32.500 -0.116 0.000 1.102 90 K HN -0.176 nan 8.250 nan 0.000 0.436 91 T N 4.900 119.394 114.554 -0.100 0.000 2.794 91 T HA 0.470 4.818 4.350 -0.003 0.000 0.280 91 T C -0.288 174.349 174.700 -0.105 0.000 0.987 91 T CA -0.673 61.370 62.100 -0.095 0.000 0.993 91 T CB 0.557 69.403 68.868 -0.036 0.000 0.939 91 T HN 0.335 nan 8.240 nan 0.000 0.449 92 I N 3.544 124.043 120.570 -0.118 0.000 2.339 92 I HA 0.368 4.536 4.170 -0.003 0.000 0.290 92 I C 0.442 176.561 176.117 0.003 0.000 0.994 92 I CA -0.604 60.665 61.300 -0.052 0.000 1.191 92 I CB 1.267 39.242 38.000 -0.041 0.000 1.343 92 I HN 0.478 nan 8.210 nan 0.000 0.458 93 R N 6.627 127.153 120.500 0.043 0.000 2.338 93 R HA 0.697 5.036 4.340 -0.003 0.000 0.317 93 R C -0.782 175.584 176.300 0.110 0.000 0.968 93 R CA -0.582 55.557 56.100 0.066 0.000 0.849 93 R CB 1.888 32.285 30.300 0.162 0.000 1.128 93 R HN 0.464 nan 8.270 nan 0.000 0.448 94 I N 1.265 121.902 120.570 0.111 0.000 2.433 94 I HA 0.382 4.551 4.170 -0.003 0.000 0.292 94 I C 0.577 176.863 176.117 0.281 0.000 1.001 94 I CA -0.708 60.711 61.300 0.198 0.000 1.119 94 I CB 2.244 40.375 38.000 0.219 0.000 1.289 94 I HN 0.625 nan 8.210 nan 0.000 0.438 95 G N 5.594 114.568 108.800 0.290 0.000 2.348 95 G HA2 0.682 4.640 3.960 -0.003 0.000 0.312 95 G HA3 0.682 4.640 3.960 -0.003 0.000 0.312 95 G C -1.025 174.106 174.900 0.385 0.000 1.126 95 G CA -0.278 44.986 45.100 0.274 0.000 0.865 95 G HN 0.574 nan 8.290 nan 0.000 0.474 96 F N 0.570 120.614 119.950 0.156 0.000 2.664 96 F HA 0.760 5.286 4.527 -0.003 0.000 0.317 96 F C -1.067 174.794 175.800 0.101 0.000 1.108 96 F CA -1.594 56.497 58.000 0.153 0.000 0.957 96 F CB 1.427 40.484 39.000 0.094 0.000 1.365 96 F HN 0.370 nan 8.300 nan 0.000 0.475 97 V N 2.430 122.462 119.914 0.196 0.000 2.439 97 V HA 0.368 4.486 4.120 -0.003 0.000 0.282 97 V C 1.269 177.478 176.094 0.193 0.000 1.039 97 V CA 0.476 62.822 62.300 0.077 0.000 0.913 97 V CB 1.022 32.920 31.823 0.125 0.000 0.983 97 V HN 1.106 nan 8.190 nan 0.000 0.460 98 G N 3.139 111.969 108.800 0.050 0.000 2.574 98 G HA2 -0.353 3.606 3.960 -0.003 0.000 0.220 98 G HA3 -0.353 3.606 3.960 -0.003 0.000 0.220 98 G C 1.863 176.834 174.900 0.119 0.000 1.173 98 G CA 1.569 46.747 45.100 0.131 0.000 0.772 98 G HN 0.834 nan 8.290 nan 0.000 0.585 99 S N 0.391 116.168 115.700 0.129 0.000 2.393 99 S HA -0.187 4.281 4.470 -0.003 0.000 0.234 99 S C 2.274 176.934 174.600 0.099 0.000 1.064 99 S CA 1.738 60.020 58.200 0.138 0.000 1.088 99 S CB -0.388 62.839 63.200 0.045 0.000 0.939 99 S HN 0.337 nan 8.310 nan 0.000 0.448 100 L N 0.867 122.142 121.223 0.085 0.000 2.622 100 L HA 0.111 4.449 4.340 -0.003 0.000 0.233 100 L C 1.653 178.455 176.870 -0.115 0.000 1.156 100 L CA 0.160 55.013 54.840 0.020 0.000 0.866 100 L CB -0.357 41.740 42.059 0.064 0.000 0.980 100 L HN 0.384 nan 8.230 nan 0.000 0.448 101 L N -1.780 119.305 121.223 -0.230 0.000 2.492 101 L HA -0.047 4.292 4.340 -0.003 0.000 0.223 101 L C 1.498 178.117 176.870 -0.420 0.000 1.132 101 L CA 0.451 55.046 54.840 -0.409 0.000 0.850 101 L CB -0.170 41.587 42.059 -0.503 0.000 0.966 101 L HN 0.182 nan 8.230 nan 0.000 0.454 102 F N -0.283 119.623 119.950 -0.073 0.000 2.797 102 F HA 0.224 4.750 4.527 -0.003 0.000 0.302 102 F C 1.624 177.367 175.800 -0.095 0.000 1.130 102 F CA -0.053 57.900 58.000 -0.079 0.000 1.387 102 F CB -0.363 38.593 39.000 -0.073 0.000 1.107 102 F HN -0.056 nan 8.300 nan 0.000 0.577 103 G N -0.471 108.335 108.800 0.010 0.000 3.175 103 G HA2 0.347 4.305 3.960 -0.003 0.000 0.153 103 G HA3 0.347 4.305 3.960 -0.003 0.000 0.153 103 G C 0.741 175.582 174.900 -0.099 0.000 1.216 103 G CA -0.471 44.599 45.100 -0.049 0.000 0.943 103 G HN 0.034 nan 8.290 nan 0.000 0.611 104 L N 0.178 121.321 121.223 -0.133 0.000 2.395 104 L HA 0.110 4.449 4.340 -0.003 0.000 0.218 104 L C 2.640 179.420 176.870 -0.149 0.000 1.130 104 L CA -0.003 54.763 54.840 -0.123 0.000 0.826 104 L CB -0.285 41.698 42.059 -0.127 0.000 0.941 104 L HN 0.308 nan 8.230 nan 0.000 0.451 105 L N 1.398 122.490 121.223 -0.218 0.000 1.997 105 L HA -0.153 4.185 4.340 -0.003 0.000 0.216 105 L C -0.407 176.280 176.870 -0.305 0.000 1.074 105 L CA 2.412 57.044 54.840 -0.346 0.000 0.763 105 L CB -1.400 40.396 42.059 -0.437 0.000 0.890 105 L HN 0.110 nan 8.230 nan 0.000 0.434 106 P HA -0.177 nan 4.420 nan 0.000 0.215 106 P C 1.565 178.793 177.300 -0.120 0.000 1.157 106 P CA 1.505 64.475 63.100 -0.216 0.000 0.863 106 P CB -0.180 31.394 31.700 -0.209 0.000 0.787 107 R N 0.032 120.470 120.500 -0.103 0.000 2.103 107 R HA -0.152 4.186 4.340 -0.003 0.000 0.242 107 R C 2.188 178.490 176.300 0.002 0.000 1.142 107 R CA 1.564 57.638 56.100 -0.044 0.000 0.960 107 R CB -1.047 29.221 30.300 -0.053 0.000 0.858 107 R HN 0.093 nan 8.270 nan 0.000 0.439 108 I N 0.730 121.271 120.570 -0.048 0.000 2.118 108 I HA -0.356 3.812 4.170 -0.003 0.000 0.241 108 I C 2.085 178.201 176.117 -0.002 0.000 1.070 108 I CA 1.229 62.503 61.300 -0.044 0.000 1.327 108 I CB -0.247 37.663 38.000 -0.151 0.000 1.034 108 I HN 0.246 nan 8.210 nan 0.000 0.405 109 I N -0.128 120.416 120.570 -0.044 0.000 2.179 109 I HA -0.309 3.859 4.170 -0.003 0.000 0.242 109 I C 2.549 178.736 176.117 0.117 0.000 1.088 109 I CA 1.747 63.062 61.300 0.025 0.000 1.357 109 I CB -1.880 36.081 38.000 -0.065 0.000 1.051 109 I HN 0.319 nan 8.210 nan 0.000 0.409 110 H N 1.082 120.144 119.070 -0.013 0.000 2.265 110 H HA -0.248 4.306 4.556 -0.003 0.000 0.293 110 H C 2.088 177.438 175.328 0.036 0.000 1.089 110 H CA 2.362 58.407 56.048 -0.005 0.000 1.244 110 H CB -0.462 29.279 29.762 -0.035 0.000 1.355 110 H HN 0.142 nan 8.280 nan 0.000 0.485 111 L N -0.567 120.704 121.223 0.078 0.000 1.990 111 L HA -0.218 4.120 4.340 -0.003 0.000 0.213 111 L C 2.157 179.089 176.870 0.103 0.000 1.072 111 L CA 2.095 56.965 54.840 0.051 0.000 0.755 111 L CB -1.238 40.884 42.059 0.105 0.000 0.889 111 L HN 0.384 nan 8.230 nan 0.000 0.432 112 Y N 0.577 120.892 120.300 0.026 0.000 2.030 112 Y HA -0.374 4.174 4.550 -0.003 0.000 0.272 112 Y C 2.922 178.894 175.900 0.119 0.000 1.185 112 Y CA 2.412 60.570 58.100 0.098 0.000 1.120 112 Y CB -0.607 37.889 38.460 0.059 0.000 0.955 112 Y HN 0.201 nan 8.280 nan 0.000 0.495 113 R N -0.402 120.104 120.500 0.011 0.000 2.113 113 R HA -0.305 4.033 4.340 -0.003 0.000 0.244 113 R C 2.254 178.476 176.300 -0.130 0.000 1.142 113 R CA 2.333 58.367 56.100 -0.111 0.000 0.953 113 R CB -0.316 29.923 30.300 -0.101 0.000 0.860 113 R HN 0.407 nan 8.270 nan 0.000 0.438 114 Q N -0.801 118.904 119.800 -0.159 0.000 2.167 114 Q HA -0.024 4.314 4.340 -0.003 0.000 0.202 114 Q C 1.795 177.724 176.000 -0.118 0.000 0.970 114 Q CA 1.660 57.368 55.803 -0.157 0.000 0.855 114 Q CB -0.013 28.610 28.738 -0.192 0.000 0.911 114 Q HN 0.433 nan 8.270 nan 0.000 0.438 115 A N -0.391 122.371 122.820 -0.097 0.000 2.014 115 A HA -0.095 4.223 4.320 -0.003 0.000 0.218 115 A C 0.353 177.668 177.584 -0.449 0.000 1.163 115 A CA 0.908 52.818 52.037 -0.212 0.000 0.652 115 A CB -0.105 18.818 19.000 -0.128 0.000 0.808 115 A HN 0.357 nan 8.150 nan 0.000 0.449 116 H N -1.271 117.698 119.070 -0.169 0.000 2.348 116 H HA 0.212 4.767 4.556 -0.003 0.000 0.232 116 H C -2.276 172.964 175.328 -0.147 0.000 1.419 116 H CA -1.464 54.489 56.048 -0.158 0.000 1.416 116 H CB 0.561 30.163 29.762 -0.266 0.000 1.510 116 H HN 0.293 nan 8.280 nan 0.000 0.507 117 P HA -0.094 nan 4.420 nan 0.000 0.234 117 P C 1.062 178.344 177.300 -0.031 0.000 1.167 117 P CA 0.847 63.917 63.100 -0.049 0.000 0.763 117 P CB 0.169 31.837 31.700 -0.054 0.000 0.835 118 N N -1.025 117.670 118.700 -0.009 0.000 2.376 118 N HA -0.026 4.712 4.740 -0.003 0.000 0.177 118 N C 0.495 175.988 175.510 -0.029 0.000 1.024 118 N CA 0.055 53.103 53.050 -0.003 0.000 0.893 118 N CB -0.744 37.763 38.487 0.033 0.000 0.980 118 N HN 0.074 nan 8.380 nan 0.000 0.439 119 L N 1.006 122.195 121.223 -0.056 0.000 2.350 119 L HA 0.316 4.655 4.340 -0.003 0.000 0.275 119 L C 0.052 176.851 176.870 -0.119 0.000 1.099 119 L CA -0.855 53.903 54.840 -0.136 0.000 0.808 119 L CB 1.026 42.929 42.059 -0.261 0.000 1.149 119 L HN 0.131 nan 8.230 nan 0.000 0.442 120 R N 5.668 126.102 120.500 -0.111 0.000 2.221 120 R HA 0.516 4.854 4.340 -0.003 0.000 0.327 120 R C -1.324 174.922 176.300 -0.090 0.000 1.033 120 R CA -0.381 55.669 56.100 -0.083 0.000 0.887 120 R CB 0.355 30.619 30.300 -0.059 0.000 1.057 120 R HN 0.732 nan 8.270 nan 0.000 0.455 121 I N 3.902 124.426 120.570 -0.076 0.000 2.378 121 I HA 0.265 4.433 4.170 -0.003 0.000 0.291 121 I C -0.353 175.712 176.117 -0.086 0.000 0.992 121 I CA -0.620 60.643 61.300 -0.061 0.000 1.154 121 I CB 1.967 39.954 38.000 -0.022 0.000 1.315 121 I HN 0.553 nan 8.210 nan 0.000 0.448 122 E N 6.985 127.108 120.200 -0.128 0.000 2.158 122 E HA 0.528 4.876 4.350 -0.003 0.000 0.271 122 E C -1.208 175.172 176.600 -0.367 0.000 0.911 122 E CA -0.604 55.624 56.400 -0.288 0.000 0.767 122 E CB 2.184 31.659 29.700 -0.375 0.000 1.120 122 E HN 0.459 nan 8.360 nan 0.000 0.405 123 L N 4.162 125.191 121.223 -0.323 0.000 2.295 123 L HA 0.414 4.752 4.340 -0.003 0.000 0.281 123 L C -1.125 175.740 176.870 -0.010 0.000 1.018 123 L CA -0.877 53.917 54.840 -0.076 0.000 0.841 123 L CB 0.065 42.140 42.059 0.027 0.000 1.218 123 L HN 0.478 nan 8.230 nan 0.000 0.424 124 Y N 1.581 122.017 120.300 0.227 0.000 2.331 124 Y HA 0.273 4.822 4.550 -0.003 0.000 0.338 124 Y C 0.511 176.275 175.900 -0.226 0.000 0.976 124 Y CA -0.824 57.306 58.100 0.050 0.000 1.137 124 Y CB 1.283 39.751 38.460 0.014 0.000 1.172 124 Y HN 0.462 nan 8.280 nan 0.000 0.478 125 E N 6.207 126.215 120.200 -0.320 0.000 2.194 125 E HA 0.446 4.794 4.350 -0.003 0.000 0.284 125 E C -1.121 175.252 176.600 -0.378 0.000 1.035 125 E CA -0.159 55.702 56.400 -0.899 0.000 0.836 125 E CB 0.408 29.634 29.700 -0.790 0.000 1.070 125 E HN 0.831 nan 8.360 nan 0.000 0.401 126 M N 1.430 120.831 119.600 -0.332 0.000 2.490 126 M HA 0.423 4.901 4.480 -0.003 0.000 0.286 126 M C -0.047 176.202 176.300 -0.086 0.000 1.185 126 M CA -1.093 54.123 55.300 -0.141 0.000 0.912 126 M CB 1.188 33.739 32.600 -0.081 0.000 1.744 126 M HN 0.289 nan 8.290 nan 0.000 0.494 127 G N 0.768 109.545 108.800 -0.039 0.000 2.432 127 G HA2 0.372 4.330 3.960 -0.003 0.000 0.239 127 G HA3 0.372 4.330 3.960 -0.003 0.000 0.239 127 G C -0.233 174.673 174.900 0.010 0.000 1.291 127 G CA -0.354 44.746 45.100 -0.000 0.000 0.863 127 G HN 0.761 nan 8.290 nan 0.000 0.560 128 T N 1.815 116.388 114.554 0.031 0.000 3.058 128 T HA 0.187 4.535 4.350 -0.003 0.000 0.249 128 T C 0.948 175.659 174.700 0.018 0.000 0.949 128 T CA 0.816 62.935 62.100 0.032 0.000 1.204 128 T CB -0.160 68.741 68.868 0.055 0.000 0.963 128 T HN 0.838 nan 8.240 nan 0.000 0.634 129 K N 0.781 121.184 120.400 0.005 0.000 1.503 129 K HA -0.006 4.312 4.320 -0.003 0.000 0.103 129 K C 1.873 178.468 176.600 -0.007 0.000 2.473 129 K CA 0.538 56.825 56.287 -0.001 0.000 1.092 129 K CB -1.224 31.279 32.500 0.004 0.000 2.753 129 K HN 0.329 nan 8.250 nan 0.000 0.353 130 A N 1.791 124.606 122.820 -0.009 0.000 1.873 130 A HA -0.133 4.186 4.320 -0.003 0.000 0.215 130 A C 1.894 179.469 177.584 -0.015 0.000 1.186 130 A CA 1.800 53.827 52.037 -0.018 0.000 0.616 130 A CB -0.558 18.426 19.000 -0.026 0.000 0.823 130 A HN 0.510 nan 8.150 nan 0.000 0.442 131 Q N -0.783 119.014 119.800 -0.006 0.000 2.133 131 Q HA -0.191 4.147 4.340 -0.003 0.000 0.208 131 Q C 2.169 178.167 176.000 -0.004 0.000 0.991 131 Q CA 2.190 57.996 55.803 0.005 0.000 0.867 131 Q CB -0.543 28.205 28.738 0.017 0.000 0.911 131 Q HN 0.688 nan 8.270 nan 0.000 0.417 132 T N 0.488 115.035 114.554 -0.011 0.000 2.821 132 T HA -0.147 4.202 4.350 -0.003 0.000 0.267 132 T C 1.606 176.296 174.700 -0.018 0.000 1.046 132 T CA 1.195 63.283 62.100 -0.019 0.000 1.139 132 T CB -0.093 68.761 68.868 -0.022 0.000 0.871 132 T HN 0.324 nan 8.240 nan 0.000 0.454 133 E N 0.457 120.647 120.200 -0.016 0.000 2.107 133 E HA 0.022 4.370 4.350 -0.003 0.000 0.191 133 E C 2.360 178.950 176.600 -0.017 0.000 0.982 133 E CA 0.667 57.057 56.400 -0.017 0.000 0.809 133 E CB -0.073 29.616 29.700 -0.018 0.000 0.756 133 E HN 0.458 nan 8.360 nan 0.000 0.459 134 A N 0.624 123.434 122.820 -0.016 0.000 1.968 134 A HA -0.080 4.238 4.320 -0.003 0.000 0.217 134 A C 2.067 179.651 177.584 -0.001 0.000 1.169 134 A CA 0.620 52.649 52.037 -0.013 0.000 0.638 134 A CB -0.395 18.597 19.000 -0.013 0.000 0.812 134 A HN 0.219 nan 8.150 nan 0.000 0.446 135 L N -0.678 120.544 121.223 -0.001 0.000 2.056 135 L HA -0.172 4.166 4.340 -0.003 0.000 0.207 135 L C 2.584 179.451 176.870 -0.005 0.000 1.078 135 L CA 1.504 56.344 54.840 -0.001 0.000 0.749 135 L CB -0.274 41.777 42.059 -0.013 0.000 0.901 135 L HN 0.337 nan 8.230 nan 0.000 0.433 136 K N -0.093 120.301 120.400 -0.011 0.000 2.057 136 K HA -0.176 4.142 4.320 -0.003 0.000 0.206 136 K C 1.836 178.431 176.600 -0.007 0.000 1.050 136 K CA 1.365 57.646 56.287 -0.011 0.000 0.935 136 K CB -0.037 32.455 32.500 -0.014 0.000 0.715 136 K HN 0.337 nan 8.250 nan 0.000 0.439 137 E N -0.665 119.531 120.200 -0.008 0.000 2.478 137 E HA -0.047 4.301 4.350 -0.003 0.000 0.198 137 E C 0.897 177.496 176.600 -0.001 0.000 1.046 137 E CA 0.443 56.838 56.400 -0.007 0.000 0.870 137 E CB 0.188 29.880 29.700 -0.013 0.000 0.818 137 E HN 0.523 nan 8.360 nan 0.000 0.527 138 G N 1.484 110.287 108.800 0.005 0.000 2.179 138 G HA2 -0.370 3.589 3.960 -0.003 0.000 0.260 138 G HA3 -0.370 3.589 3.960 -0.003 0.000 0.260 138 G C 0.892 175.807 174.900 0.025 0.000 0.977 138 G CA 0.424 45.533 45.100 0.015 0.000 0.641 138 G HN 0.255 nan 8.290 nan 0.000 0.533 139 R N -0.006 120.505 120.500 0.019 0.000 2.316 139 R HA 0.304 4.642 4.340 -0.003 0.000 0.202 139 R C 1.346 177.693 176.300 0.078 0.000 1.029 139 R CA 1.370 57.486 56.100 0.026 0.000 1.018 139 R CB -0.174 30.113 30.300 -0.022 0.000 0.888 139 R HN 0.798 nan 8.270 nan 0.000 0.471 140 I N -4.979 115.638 120.570 0.079 0.000 3.102 140 I HA 0.348 4.516 4.170 -0.003 0.000 0.310 140 I C -0.683 175.478 176.117 0.073 0.000 1.246 140 I CA -0.977 60.393 61.300 0.117 0.000 0.979 140 I CB 2.394 40.478 38.000 0.140 0.000 1.267 140 I HN -0.312 nan 8.210 nan 0.000 0.451 141 D N 1.718 122.163 120.400 0.074 0.000 2.473 141 D HA 0.411 5.049 4.640 -0.003 0.000 0.230 141 D C 0.277 176.589 176.300 0.020 0.000 1.097 141 D CA 0.492 54.521 54.000 0.049 0.000 0.861 141 D CB 1.646 42.482 40.800 0.061 0.000 1.114 141 D HN 0.699 nan 8.370 nan 0.000 0.500 142 A N 0.277 123.111 122.820 0.023 0.000 2.547 142 A HA 0.665 4.984 4.320 -0.003 0.000 0.297 142 A C -0.550 177.010 177.584 -0.039 0.000 1.056 142 A CA -0.422 51.579 52.037 -0.060 0.000 0.688 142 A CB 2.045 20.996 19.000 -0.082 0.000 1.282 142 A HN 0.011 nan 8.150 nan 0.000 0.400 143 G N 0.422 109.123 108.800 -0.166 0.000 2.609 143 G HA2 0.620 4.579 3.960 -0.003 0.000 0.308 143 G HA3 0.620 4.579 3.960 -0.003 0.000 0.308 143 G C -1.213 173.571 174.900 -0.192 0.000 1.369 143 G CA -0.401 44.665 45.100 -0.056 0.000 0.958 143 G HN 0.417 nan 8.290 nan 0.000 0.499 144 F N 1.534 121.552 119.950 0.114 0.000 2.415 144 F HA 0.724 5.250 4.527 -0.003 0.000 0.348 144 F C 0.894 176.768 175.800 0.124 0.000 1.119 144 F CA -0.125 57.944 58.000 0.115 0.000 1.069 144 F CB 2.570 41.634 39.000 0.107 0.000 1.124 144 F HN 0.678 nan 8.300 nan 0.000 0.472 145 G N 2.533 111.486 108.800 0.256 0.000 2.684 145 G HA2 0.414 4.372 3.960 -0.003 0.000 0.290 145 G HA3 0.414 4.372 3.960 -0.003 0.000 0.290 145 G C -0.186 174.829 174.900 0.191 0.000 1.425 145 G CA -0.731 44.488 45.100 0.197 0.000 0.822 145 G HN 0.420 nan 8.290 nan 0.000 0.482 146 R N -0.967 119.619 120.500 0.143 0.000 2.103 146 R HA 0.252 4.590 4.340 -0.003 0.000 0.212 146 R C 0.852 177.239 176.300 0.145 0.000 1.107 146 R CA 0.019 56.164 56.100 0.075 0.000 1.025 146 R CB -0.265 30.048 30.300 0.022 0.000 0.929 146 R HN 0.269 nan 8.270 nan 0.000 0.456 147 L N 2.398 123.704 121.223 0.137 0.000 2.436 147 L HA 0.150 4.488 4.340 -0.003 0.000 0.265 147 L C 0.531 177.479 176.870 0.130 0.000 1.168 147 L CA 0.322 55.242 54.840 0.134 0.000 0.815 147 L CB 0.557 42.672 42.059 0.094 0.000 1.109 147 L HN 0.027 nan 8.230 nan 0.000 0.462 148 K N 2.823 123.260 120.400 0.061 0.000 2.090 148 K HA 0.615 4.934 4.320 -0.003 0.000 0.250 148 K C -0.547 176.002 176.600 -0.086 0.000 1.004 148 K CA -0.513 55.698 56.287 -0.127 0.000 0.919 148 K CB 1.416 33.840 32.500 -0.126 0.000 1.045 148 K HN 0.480 nan 8.250 nan 0.000 0.471 149 I N -1.886 118.602 120.570 -0.136 0.000 2.512 149 I HA 0.227 4.395 4.170 -0.003 0.000 0.287 149 I C -0.596 175.470 176.117 -0.085 0.000 1.069 149 I CA -0.715 60.534 61.300 -0.086 0.000 1.056 149 I CB 2.081 40.035 38.000 -0.077 0.000 1.229 149 I HN 0.305 nan 8.210 nan 0.000 0.429 150 S N 4.715 120.382 115.700 -0.056 0.000 2.485 150 S HA 0.278 4.747 4.470 -0.003 0.000 0.312 150 S C -0.737 173.838 174.600 -0.043 0.000 1.102 150 S CA 0.022 58.193 58.200 -0.048 0.000 1.066 150 S CB -0.432 62.748 63.200 -0.033 0.000 1.102 150 S HN 0.702 nan 8.310 nan 0.000 0.519 151 D N 4.467 124.837 120.400 -0.050 0.000 2.861 151 D HA 0.275 4.913 4.640 -0.003 0.000 0.216 151 D C -1.983 174.291 176.300 -0.043 0.000 1.323 151 D CA -1.365 52.611 54.000 -0.041 0.000 0.917 151 D CB 2.222 42.999 40.800 -0.039 0.000 1.582 151 D HN 0.185 nan 8.370 nan 0.000 0.576 152 P HA -0.086 nan 4.420 nan 0.000 0.219 152 P C 0.997 178.277 177.300 -0.034 0.000 1.146 152 P CA 0.642 63.722 63.100 -0.033 0.000 0.808 152 P CB 0.312 31.997 31.700 -0.026 0.000 0.779 153 A N -1.256 121.544 122.820 -0.033 0.000 2.066 153 A HA 0.018 4.337 4.320 -0.003 0.000 0.218 153 A C 1.205 178.766 177.584 -0.039 0.000 1.157 153 A CA 0.632 52.650 52.037 -0.031 0.000 0.670 153 A CB -0.776 18.209 19.000 -0.026 0.000 0.804 153 A HN 0.137 nan 8.150 nan 0.000 0.453 154 I N -0.644 119.897 120.570 -0.048 0.000 2.498 154 I HA 0.411 4.580 4.170 -0.003 0.000 0.301 154 I C -0.039 176.035 176.117 -0.072 0.000 0.984 154 I CA -0.495 60.768 61.300 -0.061 0.000 1.204 154 I CB 1.864 39.823 38.000 -0.067 0.000 1.362 154 I HN 0.047 nan 8.210 nan 0.000 0.471 155 K N 5.837 126.188 120.400 -0.083 0.000 2.450 155 K HA 0.533 4.851 4.320 -0.003 0.000 0.257 155 K C -0.873 175.657 176.600 -0.117 0.000 0.953 155 K CA -0.594 55.637 56.287 -0.093 0.000 0.844 155 K CB 0.953 33.401 32.500 -0.087 0.000 1.103 155 K HN 0.542 nan 8.250 nan 0.000 0.429 156 R N 2.556 122.982 120.500 -0.123 0.000 2.514 156 R HA 0.562 4.900 4.340 -0.003 0.000 0.301 156 R C -1.106 175.146 176.300 -0.081 0.000 0.962 156 R CA -0.417 55.600 56.100 -0.137 0.000 0.882 156 R CB 1.415 31.573 30.300 -0.237 0.000 1.143 156 R HN 0.783 nan 8.270 nan 0.000 0.452 157 T N 4.031 118.578 114.554 -0.013 0.000 2.861 157 T HA 0.236 4.585 4.350 -0.003 0.000 0.287 157 T C -0.683 174.173 174.700 0.260 0.000 1.003 157 T CA -0.758 61.378 62.100 0.059 0.000 0.977 157 T CB 1.572 70.405 68.868 -0.058 0.000 0.996 157 T HN 0.484 nan 8.240 nan 0.000 0.448 158 L N 4.347 125.747 121.223 0.295 0.000 2.342 158 L HA 0.346 4.685 4.340 -0.003 0.000 0.285 158 L C 0.776 177.709 176.870 0.104 0.000 1.095 158 L CA -0.048 54.929 54.840 0.229 0.000 0.843 158 L CB -0.401 41.786 42.059 0.214 0.000 1.201 158 L HN 0.744 nan 8.230 nan 0.000 0.445 159 L N 4.638 125.896 121.223 0.060 0.000 2.023 159 L HA 0.080 4.418 4.340 -0.003 0.000 0.205 159 L C 0.907 177.872 176.870 0.160 0.000 1.073 159 L CA 0.917 55.796 54.840 0.066 0.000 0.745 159 L CB -0.404 41.697 42.059 0.069 0.000 0.900 159 L HN 0.779 nan 8.230 nan 0.000 0.435 160 R N -1.325 119.232 120.500 0.095 0.000 2.728 160 R HA 0.240 4.579 4.340 -0.003 0.000 0.259 160 R C -1.546 174.747 176.300 -0.011 0.000 1.057 160 R CA -0.751 55.406 56.100 0.096 0.000 0.908 160 R CB 0.526 30.904 30.300 0.130 0.000 1.259 160 R HN -0.184 nan 8.270 nan 0.000 0.472 161 N N 2.057 120.768 118.700 0.019 0.000 2.401 161 N HA 0.060 4.799 4.740 -0.003 0.000 0.255 161 N C -0.993 174.535 175.510 0.029 0.000 1.110 161 N CA -0.042 53.013 53.050 0.008 0.000 0.949 161 N CB 1.502 40.012 38.487 0.037 0.000 1.110 161 N HN 0.514 nan 8.380 nan 0.000 0.490 162 E N 2.199 122.403 120.200 0.006 0.000 2.283 162 E HA 0.145 4.493 4.350 -0.003 0.000 0.278 162 E C -0.051 176.574 176.600 0.043 0.000 1.027 162 E CA -0.747 55.666 56.400 0.022 0.000 0.843 162 E CB 0.994 30.687 29.700 -0.011 0.000 1.062 162 E HN 0.222 nan 8.360 nan 0.000 0.401 163 R N 2.532 123.057 120.500 0.042 0.000 2.738 163 R HA 0.241 4.580 4.340 -0.003 0.000 0.268 163 R C -0.047 176.277 176.300 0.040 0.000 1.062 163 R CA -0.034 56.086 56.100 0.032 0.000 1.158 163 R CB 0.097 30.405 30.300 0.014 0.000 1.046 163 R HN 0.525 nan 8.270 nan 0.000 0.493 164 L N 2.976 124.221 121.223 0.036 0.000 2.331 164 L HA 0.553 4.891 4.340 -0.003 0.000 0.275 164 L C 0.379 177.265 176.870 0.026 0.000 1.022 164 L CA -0.520 54.353 54.840 0.055 0.000 0.812 164 L CB 1.237 43.319 42.059 0.038 0.000 1.257 164 L HN 0.446 nan 8.230 nan 0.000 0.435 165 M N 1.166 120.801 119.600 0.059 0.000 2.664 165 M HA 0.581 5.059 4.480 -0.003 0.000 0.279 165 M C -1.370 175.003 176.300 0.121 0.000 1.275 165 M CA -1.022 54.317 55.300 0.065 0.000 0.829 165 M CB 2.217 34.851 32.600 0.057 0.000 1.727 165 M HN 0.070 nan 8.290 nan 0.000 0.459 166 V N 1.791 121.767 119.914 0.103 0.000 2.350 166 V HA 0.583 4.701 4.120 -0.003 0.000 0.276 166 V C 0.305 176.446 176.094 0.079 0.000 1.028 166 V CA -0.725 61.626 62.300 0.086 0.000 0.860 166 V CB 0.938 32.777 31.823 0.025 0.000 0.990 166 V HN 0.919 nan 8.190 nan 0.000 0.453 167 A N 5.821 128.688 122.820 0.078 0.000 2.396 167 A HA 0.625 4.943 4.320 -0.003 0.000 0.279 167 A C -0.012 177.504 177.584 -0.113 0.000 1.165 167 A CA -0.154 51.835 52.037 -0.081 0.000 0.824 167 A CB 0.163 19.126 19.000 -0.060 0.000 1.100 167 A HN 1.342 nan 8.150 nan 0.000 0.516 168 V N 1.126 120.938 119.914 -0.170 0.000 2.914 168 V HA 0.599 4.718 4.120 -0.003 0.000 0.314 168 V C -0.170 175.870 176.094 -0.089 0.000 1.084 168 V CA -0.954 61.264 62.300 -0.136 0.000 0.963 168 V CB 1.186 32.907 31.823 -0.169 0.000 1.025 168 V HN 0.941 nan 8.190 nan 0.000 0.432 169 H N 2.615 121.647 119.070 -0.065 0.000 2.732 169 H HA 0.585 5.139 4.556 -0.003 0.000 0.351 169 H C 1.274 176.587 175.328 -0.024 0.000 1.090 169 H CA 0.658 56.684 56.048 -0.037 0.000 1.431 169 H CB 1.976 31.750 29.762 0.020 0.000 1.447 169 H HN 1.052 nan 8.280 nan 0.000 0.582 170 A N 3.006 125.559 122.820 -0.444 0.000 1.917 170 A HA -0.207 4.111 4.320 -0.003 0.000 0.219 170 A C 2.201 179.804 177.584 0.032 0.000 1.182 170 A CA 1.902 53.807 52.037 -0.221 0.000 0.633 170 A CB -0.949 17.834 19.000 -0.361 0.000 0.819 170 A HN 0.752 nan 8.150 nan 0.000 0.448 171 S N -0.954 114.922 115.700 0.294 0.000 2.754 171 S HA 0.016 4.485 4.470 -0.003 0.000 0.223 171 S C 0.504 175.209 174.600 0.176 0.000 0.951 171 S CA -0.391 57.946 58.200 0.228 0.000 0.954 171 S CB -0.642 62.688 63.200 0.217 0.000 0.780 171 S HN 0.579 nan 8.310 nan 0.000 0.509 172 H N 2.101 121.238 119.070 0.112 0.000 2.580 172 H HA 0.294 4.848 4.556 -0.003 0.000 0.322 172 H C -1.934 173.413 175.328 0.032 0.000 1.082 172 H CA -1.601 54.482 56.048 0.057 0.000 1.383 172 H CB 1.703 31.501 29.762 0.060 0.000 1.450 172 H HN 0.046 nan 8.280 nan 0.000 0.505 173 P HA -0.216 nan 4.420 nan 0.000 0.219 173 P C 1.683 179.091 177.300 0.180 0.000 1.153 173 P CA 1.330 64.465 63.100 0.057 0.000 0.865 173 P CB 0.214 31.889 31.700 -0.041 0.000 0.788 174 L N -1.488 119.969 121.223 0.388 0.000 2.201 174 L HA -0.121 4.218 4.340 -0.003 0.000 0.212 174 L C 2.248 179.177 176.870 0.098 0.000 1.105 174 L CA 1.047 56.000 54.840 0.190 0.000 0.775 174 L CB -1.008 41.108 42.059 0.095 0.000 0.913 174 L HN -0.011 nan 8.230 nan 0.000 0.440 175 N N 0.201 118.965 118.700 0.106 0.000 2.348 175 N HA -0.223 4.516 4.740 -0.003 0.000 0.185 175 N C 1.793 177.323 175.510 0.032 0.000 1.019 175 N CA 0.989 54.065 53.050 0.043 0.000 0.880 175 N CB 0.034 38.541 38.487 0.033 0.000 0.965 175 N HN 0.182 nan 8.380 nan 0.000 0.437 176 Q N -0.609 119.220 119.800 0.047 0.000 2.297 176 Q HA -0.021 4.318 4.340 -0.003 0.000 0.208 176 Q C 0.839 176.855 176.000 0.027 0.000 0.981 176 Q CA 0.953 56.776 55.803 0.033 0.000 0.876 176 Q CB -0.172 28.589 28.738 0.038 0.000 0.921 176 Q HN 0.438 nan 8.270 nan 0.000 0.446 177 M N -0.983 118.636 119.600 0.031 0.000 2.453 177 M HA 0.126 4.605 4.480 -0.003 0.000 0.239 177 M C 1.220 177.527 176.300 0.013 0.000 1.151 177 M CA 0.096 55.410 55.300 0.024 0.000 0.989 177 M CB -0.229 32.389 32.600 0.031 0.000 1.548 177 M HN 0.052 nan 8.290 nan 0.000 0.479 178 K N 1.163 121.569 120.400 0.010 0.000 2.242 178 K HA -0.219 4.099 4.320 -0.003 0.000 0.206 178 K C 0.734 177.336 176.600 0.004 0.000 1.045 178 K CA 1.635 57.926 56.287 0.007 0.000 0.930 178 K CB 0.261 32.762 32.500 0.001 0.000 0.726 178 K HN 0.381 nan 8.250 nan 0.000 0.462 179 D N -1.189 119.212 120.400 0.002 0.000 2.463 179 D HA -0.055 4.583 4.640 -0.003 0.000 0.237 179 D C 1.613 177.911 176.300 -0.003 0.000 1.013 179 D CA 0.417 54.416 54.000 -0.001 0.000 0.910 179 D CB 0.131 40.931 40.800 -0.001 0.000 1.080 179 D HN -0.008 nan 8.370 nan 0.000 0.498 180 K N 1.145 121.545 120.400 0.001 0.000 1.992 180 K HA 0.209 4.527 4.320 -0.003 0.000 0.210 180 K C 0.662 177.253 176.600 -0.016 0.000 1.036 180 K CA 1.498 57.785 56.287 0.000 0.000 0.946 180 K CB -0.315 32.194 32.500 0.015 0.000 0.742 180 K HN 0.194 nan 8.250 nan 0.000 0.442 181 G N -0.842 107.949 108.800 -0.015 0.000 2.362 181 G HA2 0.193 4.151 3.960 -0.003 0.000 0.656 181 G HA3 0.193 4.151 3.960 -0.003 0.000 0.656 181 G C -1.093 173.772 174.900 -0.059 0.000 1.376 181 G CA -0.544 44.528 45.100 -0.046 0.000 0.971 181 G HN 0.738 nan 8.290 nan 0.000 0.636 182 V N -1.936 117.931 119.914 -0.078 0.000 2.994 182 V HA 0.954 5.073 4.120 -0.003 0.000 0.318 182 V C 0.041 176.040 176.094 -0.157 0.000 1.085 182 V CA -1.184 61.096 62.300 -0.033 0.000 0.998 182 V CB 1.755 33.596 31.823 0.029 0.000 1.063 182 V HN 0.993 nan 8.190 nan 0.000 0.447 183 H N 0.764 119.839 119.070 0.008 0.000 2.533 183 H HA 0.585 5.139 4.556 -0.003 0.000 0.343 183 H C 0.848 176.177 175.328 0.000 0.000 1.160 183 H CA -0.501 55.541 56.048 -0.009 0.000 1.218 183 H CB 1.712 31.480 29.762 0.009 0.000 1.566 183 H HN 0.616 nan 8.280 nan 0.000 0.522 184 L N 0.872 122.124 121.223 0.048 0.000 2.137 184 L HA -0.294 4.045 4.340 -0.003 0.000 0.213 184 L C 1.857 178.870 176.870 0.238 0.000 1.085 184 L CA 1.514 56.391 54.840 0.061 0.000 0.760 184 L CB -0.320 41.624 42.059 -0.190 0.000 0.893 184 L HN 0.670 nan 8.230 nan 0.000 0.434 185 N N -0.063 118.745 118.700 0.181 0.000 2.223 185 N HA -0.190 4.549 4.740 -0.003 0.000 0.185 185 N C 1.315 176.899 175.510 0.124 0.000 1.016 185 N CA 1.091 54.228 53.050 0.146 0.000 0.863 185 N CB 0.026 38.572 38.487 0.098 0.000 0.983 185 N HN 0.261 nan 8.380 nan 0.000 0.429 186 D N -0.390 120.092 120.400 0.136 0.000 2.371 186 D HA -0.039 4.600 4.640 -0.003 0.000 0.221 186 D C 1.265 177.630 176.300 0.107 0.000 0.986 186 D CA 0.510 54.578 54.000 0.113 0.000 0.899 186 D CB 0.238 41.109 40.800 0.118 0.000 0.902 186 D HN 0.456 nan 8.370 nan 0.000 0.530 187 L N 0.316 121.618 121.223 0.132 0.000 2.515 187 L HA 0.143 4.481 4.340 -0.003 0.000 0.223 187 L C 2.460 179.341 176.870 0.019 0.000 1.079 187 L CA 0.077 54.986 54.840 0.115 0.000 0.857 187 L CB -0.279 41.925 42.059 0.243 0.000 1.050 187 L HN -0.030 nan 8.230 nan 0.000 0.476 188 I N -1.406 119.160 120.570 -0.007 0.000 2.113 188 I HA -0.318 3.850 4.170 -0.003 0.000 0.242 188 I C 1.851 177.928 176.117 -0.067 0.000 1.064 188 I CA 1.838 63.082 61.300 -0.094 0.000 1.320 188 I CB -0.623 37.345 38.000 -0.054 0.000 1.028 188 I HN 0.153 nan 8.210 nan 0.000 0.406 189 D N 0.967 121.358 120.400 -0.015 0.000 2.263 189 D HA -0.057 4.581 4.640 -0.003 0.000 0.208 189 D C 0.944 177.248 176.300 0.006 0.000 0.971 189 D CA 0.843 54.841 54.000 -0.004 0.000 0.867 189 D CB -0.111 40.697 40.800 0.014 0.000 0.929 189 D HN 0.542 nan 8.370 nan 0.000 0.492 190 E N 0.989 121.201 120.200 0.020 0.000 2.392 190 E HA 0.061 4.410 4.350 -0.003 0.000 0.259 190 E C 0.302 176.908 176.600 0.009 0.000 1.108 190 E CA -0.205 56.221 56.400 0.044 0.000 0.916 190 E CB 0.957 30.697 29.700 0.066 0.000 0.989 190 E HN 0.013 nan 8.360 nan 0.000 0.432 191 K N 1.883 122.299 120.400 0.027 0.000 2.312 191 K HA 0.221 4.539 4.320 -0.003 0.000 0.287 191 K C -0.739 175.873 176.600 0.019 0.000 1.062 191 K CA -0.344 55.951 56.287 0.013 0.000 0.934 191 K CB 0.160 32.674 32.500 0.024 0.000 1.027 191 K HN 0.251 nan 8.250 nan 0.000 0.478 192 I N 5.390 125.963 120.570 0.004 0.000 2.359 192 I HA 0.235 4.403 4.170 -0.003 0.000 0.294 192 I C -0.556 175.596 176.117 0.059 0.000 0.987 192 I CA -0.558 60.762 61.300 0.033 0.000 1.225 192 I CB 1.418 39.425 38.000 0.010 0.000 1.366 192 I HN 0.445 nan 8.210 nan 0.000 0.466 193 L N 7.006 128.290 121.223 0.101 0.000 2.275 193 L HA 0.521 4.859 4.340 -0.003 0.000 0.288 193 L C -0.503 176.487 176.870 0.199 0.000 1.046 193 L CA -0.128 54.792 54.840 0.133 0.000 0.805 193 L CB 0.669 42.810 42.059 0.136 0.000 1.193 193 L HN 0.423 nan 8.230 nan 0.000 0.426 194 L N 4.180 125.509 121.223 0.177 0.000 2.330 194 L HA 0.655 4.993 4.340 -0.003 0.000 0.271 194 L C -0.923 176.110 176.870 0.271 0.000 1.013 194 L CA -0.877 54.061 54.840 0.163 0.000 0.816 194 L CB 1.656 43.746 42.059 0.051 0.000 1.287 194 L HN 0.506 nan 8.230 nan 0.000 0.435 195 Y N 0.918 121.335 120.300 0.195 0.000 2.609 195 Y HA 0.765 5.314 4.550 -0.003 0.000 0.336 195 Y C -3.166 172.905 175.900 0.285 0.000 1.129 195 Y CA -2.493 55.729 58.100 0.202 0.000 1.040 195 Y CB 1.129 39.701 38.460 0.187 0.000 1.310 195 Y HN 0.240 nan 8.280 nan 0.000 0.460 196 P HA 0.288 nan 4.420 nan 0.000 0.284 196 P C -0.917 176.491 177.300 0.180 0.000 1.287 196 P CA -0.755 62.530 63.100 0.308 0.000 0.824 196 P CB 1.683 33.542 31.700 0.265 0.000 1.180 197 S N -0.760 115.029 115.700 0.147 0.000 2.415 197 S HA 0.561 5.030 4.470 -0.003 0.000 0.313 197 S C 0.140 174.790 174.600 0.084 0.000 1.067 197 S CA -0.321 57.938 58.200 0.099 0.000 1.099 197 S CB -0.848 62.402 63.200 0.083 0.000 0.991 197 S HN 0.640 nan 8.310 nan 0.000 0.491 198 S N 1.962 117.707 115.700 0.074 0.000 2.819 198 S HA 0.739 5.208 4.470 -0.003 0.000 0.299 198 S C -3.392 171.235 174.600 0.045 0.000 1.192 198 S CA -1.516 56.720 58.200 0.059 0.000 0.847 198 S CB -0.400 62.841 63.200 0.067 0.000 1.224 198 S HN 0.393 nan 8.310 nan 0.000 0.537 199 P HA 0.228 nan 4.420 nan 0.000 0.258 199 P C -0.496 176.824 177.300 0.033 0.000 1.187 199 P CA 0.241 63.357 63.100 0.026 0.000 0.767 199 P CB 0.076 31.785 31.700 0.016 0.000 0.770 200 K N 4.645 125.064 120.400 0.031 0.000 2.187 200 K HA 0.208 4.526 4.320 -0.003 0.000 0.247 200 K C -2.129 174.490 176.600 0.031 0.000 1.019 200 K CA -1.139 55.168 56.287 0.034 0.000 0.893 200 K CB -0.317 32.200 32.500 0.028 0.000 1.025 200 K HN 0.319 nan 8.250 nan 0.000 0.500 201 P HA 0.196 nan 4.420 nan 0.000 0.301 201 P C -1.654 175.683 177.300 0.062 0.000 1.348 201 P CA -0.718 62.408 63.100 0.044 0.000 0.826 201 P CB 0.910 32.634 31.700 0.040 0.000 0.945 202 N N 1.251 119.992 118.700 0.069 0.000 2.531 202 N HA 0.302 5.040 4.740 -0.003 0.000 0.290 202 N C 0.488 176.067 175.510 0.115 0.000 1.257 202 N CA -1.008 52.103 53.050 0.102 0.000 0.863 202 N CB 0.093 38.644 38.487 0.107 0.000 1.320 202 N HN 0.095 nan 8.380 nan 0.000 0.538 203 F N 0.116 120.067 119.950 0.001 0.000 2.214 203 F HA -0.285 4.241 4.527 -0.003 0.000 0.302 203 F C 2.315 178.079 175.800 -0.059 0.000 1.063 203 F CA 1.936 59.914 58.000 -0.036 0.000 1.319 203 F CB -0.411 38.513 39.000 -0.127 0.000 1.046 203 F HN 0.596 nan 8.300 nan 0.000 0.505 204 S N -0.582 115.034 115.700 -0.140 0.000 2.353 204 S HA -0.259 4.209 4.470 -0.003 0.000 0.222 204 S C 2.340 176.848 174.600 -0.153 0.000 1.035 204 S CA 2.524 60.616 58.200 -0.179 0.000 1.025 204 S CB -1.049 62.129 63.200 -0.037 0.000 0.902 204 S HN 0.693 nan 8.310 nan 0.000 0.440 205 T N -1.303 113.214 114.554 -0.062 0.000 2.759 205 T HA -0.217 4.132 4.350 -0.003 0.000 0.269 205 T C 1.771 176.443 174.700 -0.046 0.000 1.042 205 T CA 2.059 64.141 62.100 -0.030 0.000 1.140 205 T CB -1.020 67.857 68.868 0.016 0.000 0.864 205 T HN 0.691 nan 8.240 nan 0.000 0.455 206 H N 1.055 120.022 119.070 -0.172 0.000 2.321 206 H HA 0.030 4.585 4.556 -0.003 0.000 0.300 206 H C 2.143 177.325 175.328 -0.243 0.000 1.087 206 H CA 1.937 57.877 56.048 -0.181 0.000 1.319 206 H CB -0.635 29.020 29.762 -0.178 0.000 1.379 206 H HN 0.247 nan 8.280 nan 0.000 0.501 207 V N 0.291 119.947 119.914 -0.430 0.000 2.343 207 V HA -0.290 3.829 4.120 -0.003 0.000 0.247 207 V C 2.540 178.572 176.094 -0.105 0.000 1.051 207 V CA 1.825 63.902 62.300 -0.372 0.000 1.036 207 V CB -0.524 31.070 31.823 -0.381 0.000 0.654 207 V HN 0.464 nan 8.190 nan 0.000 0.451 208 M N 0.095 119.668 119.600 -0.045 0.000 2.159 208 M HA -0.113 4.365 4.480 -0.003 0.000 0.263 208 M C 2.086 178.412 176.300 0.042 0.000 1.063 208 M CA 1.497 56.834 55.300 0.061 0.000 1.110 208 M CB -1.567 31.038 32.600 0.009 0.000 1.374 208 M HN 0.421 nan 8.290 nan 0.000 0.411 209 N N 0.879 119.544 118.700 -0.058 0.000 2.025 209 N HA -0.122 4.617 4.740 -0.003 0.000 0.194 209 N C 1.717 177.188 175.510 -0.065 0.000 1.044 209 N CA 1.299 54.309 53.050 -0.067 0.000 0.851 209 N CB -0.541 37.877 38.487 -0.115 0.000 1.036 209 N HN 0.255 nan 8.380 nan 0.000 0.422 210 I N 0.430 120.878 120.570 -0.204 0.000 2.236 210 I HA -0.255 3.913 4.170 -0.003 0.000 0.249 210 I C 1.892 177.958 176.117 -0.086 0.000 1.102 210 I CA 1.144 62.322 61.300 -0.202 0.000 1.365 210 I CB -1.067 36.684 38.000 -0.416 0.000 1.051 210 I HN -0.009 nan 8.210 nan 0.000 0.420 211 F N 1.463 121.386 119.950 -0.045 0.000 2.163 211 F HA -0.167 4.358 4.527 -0.003 0.000 0.297 211 F C 2.972 178.801 175.800 0.048 0.000 1.094 211 F CA 1.656 59.650 58.000 -0.010 0.000 1.290 211 F CB -0.742 38.234 39.000 -0.040 0.000 1.017 211 F HN 0.129 nan 8.300 nan 0.000 0.483 212 S N -0.870 114.957 115.700 0.211 0.000 2.406 212 S HA -0.181 4.287 4.470 -0.003 0.000 0.228 212 S C 1.819 176.474 174.600 0.092 0.000 1.020 212 S CA 1.232 59.507 58.200 0.124 0.000 0.965 212 S CB -0.610 62.633 63.200 0.071 0.000 0.798 212 S HN 0.361 nan 8.310 nan 0.000 0.488 213 D N 1.309 121.758 120.400 0.081 0.000 2.218 213 D HA -0.147 4.491 4.640 -0.003 0.000 0.204 213 D C 0.951 177.214 176.300 -0.062 0.000 0.976 213 D CA 1.089 55.093 54.000 0.008 0.000 0.853 213 D CB -0.344 40.453 40.800 -0.006 0.000 0.939 213 D HN 0.653 nan 8.370 nan 0.000 0.481 214 H N -1.747 117.335 119.070 0.020 0.000 2.507 214 H HA 0.421 4.976 4.556 -0.003 0.000 0.294 214 H C 1.369 176.730 175.328 0.056 0.000 1.064 214 H CA 0.441 56.509 56.048 0.033 0.000 1.138 214 H CB 0.583 30.363 29.762 0.030 0.000 1.515 214 H HN 0.157 nan 8.280 nan 0.000 0.547 215 G N 0.552 109.428 108.800 0.127 0.000 2.155 215 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.257 215 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.257 215 G C -0.069 174.890 174.900 0.099 0.000 0.983 215 G CA 0.243 45.396 45.100 0.089 0.000 0.676 215 G HN 0.327 nan 8.290 nan 0.000 0.528 216 L N -0.352 120.962 121.223 0.151 0.000 2.322 216 L HA 0.749 5.087 4.340 -0.003 0.000 0.281 216 L C -0.187 176.722 176.870 0.065 0.000 1.014 216 L CA -0.794 54.119 54.840 0.121 0.000 0.815 216 L CB 1.951 44.134 42.059 0.207 0.000 1.247 216 L HN 0.055 nan 8.230 nan 0.000 0.421 217 E N 3.690 123.878 120.200 -0.020 0.000 2.518 217 E HA 0.314 4.663 4.350 -0.003 0.000 0.240 217 E C -2.424 174.102 176.600 -0.124 0.000 0.996 217 E CA -1.328 55.035 56.400 -0.062 0.000 0.768 217 E CB 1.210 30.896 29.700 -0.023 0.000 1.329 217 E HN 0.313 nan 8.360 nan 0.000 0.408 218 P HA 0.165 nan 4.420 nan 0.000 0.288 218 P C 0.310 177.515 177.300 -0.158 0.000 1.267 218 P CA -0.516 62.441 63.100 -0.239 0.000 0.815 218 P CB 1.744 33.183 31.700 -0.435 0.000 0.989 219 T N -1.451 113.039 114.554 -0.107 0.000 3.023 219 T HA 0.099 4.447 4.350 -0.003 0.000 0.249 219 T C 0.876 175.542 174.700 -0.057 0.000 1.050 219 T CA 0.134 62.193 62.100 -0.069 0.000 1.088 219 T CB -0.120 68.719 68.868 -0.047 0.000 0.946 219 T HN 0.234 nan 8.240 nan 0.000 0.480 220 K N 1.868 122.231 120.400 -0.060 0.000 2.081 220 K HA 0.241 4.559 4.320 -0.003 0.000 0.230 220 K C -0.967 175.611 176.600 -0.037 0.000 1.199 220 K CA -0.132 56.132 56.287 -0.039 0.000 1.130 220 K CB -0.318 32.163 32.500 -0.032 0.000 1.386 220 K HN 0.295 nan 8.250 nan 0.000 0.280 221 I N 1.595 122.148 120.570 -0.028 0.000 2.689 221 I HA 0.330 4.498 4.170 -0.003 0.000 0.299 221 I C -0.615 175.504 176.117 0.004 0.000 1.059 221 I CA -1.012 60.277 61.300 -0.019 0.000 1.055 221 I CB 1.885 39.865 38.000 -0.033 0.000 1.243 221 I HN 0.361 nan 8.210 nan 0.000 0.425 222 N N 3.054 121.767 118.700 0.021 0.000 2.537 222 N HA 0.183 4.921 4.740 -0.003 0.000 0.281 222 N C -1.074 174.471 175.510 0.059 0.000 1.097 222 N CA -0.356 52.716 53.050 0.036 0.000 0.964 222 N CB 1.965 40.474 38.487 0.036 0.000 1.588 222 N HN 0.619 nan 8.380 nan 0.000 0.511 223 E N 1.366 121.602 120.200 0.060 0.000 2.314 223 E HA 0.663 5.012 4.350 -0.003 0.000 0.262 223 E C -1.131 175.527 176.600 0.097 0.000 1.093 223 E CA -0.690 55.761 56.400 0.086 0.000 0.908 223 E CB 1.265 31.009 29.700 0.073 0.000 1.091 223 E HN 0.322 nan 8.360 nan 0.000 0.425 224 V N 2.896 122.889 119.914 0.133 0.000 2.924 224 V HA 0.126 4.245 4.120 -0.003 0.000 0.300 224 V C 0.724 176.909 176.094 0.152 0.000 1.227 224 V CA -0.609 61.768 62.300 0.128 0.000 0.954 224 V CB 1.888 33.789 31.823 0.130 0.000 1.055 224 V HN 0.771 nan 8.190 nan 0.000 0.429 225 R N 1.438 122.004 120.500 0.110 0.000 2.097 225 R HA -0.063 4.275 4.340 -0.003 0.000 0.236 225 R C 0.524 176.906 176.300 0.137 0.000 1.135 225 R CA 1.467 57.632 56.100 0.108 0.000 0.934 225 R CB 0.094 30.438 30.300 0.074 0.000 0.846 225 R HN 0.383 nan 8.270 nan 0.000 0.431 226 K N -1.188 119.270 120.400 0.097 0.000 2.433 226 K HA 0.114 4.433 4.320 -0.003 0.000 0.252 226 K C 0.451 176.979 176.600 -0.120 0.000 1.015 226 K CA -0.369 55.953 56.287 0.059 0.000 0.860 226 K CB 1.733 34.266 32.500 0.054 0.000 1.359 226 K HN -0.138 nan 8.250 nan 0.000 0.452 227 V N 2.401 122.109 119.914 -0.344 0.000 2.343 227 V HA -0.278 3.840 4.120 -0.003 0.000 0.247 227 V C 1.849 177.724 176.094 -0.366 0.000 1.051 227 V CA 2.499 64.315 62.300 -0.806 0.000 1.036 227 V CB -0.254 31.103 31.823 -0.777 0.000 0.654 227 V HN 0.769 nan 8.190 nan 0.000 0.451 228 Q N -0.322 119.380 119.800 -0.164 0.000 2.096 228 Q HA -0.289 4.049 4.340 -0.003 0.000 0.208 228 Q C 2.239 178.199 176.000 -0.067 0.000 0.993 228 Q CA 2.433 58.188 55.803 -0.079 0.000 0.862 228 Q CB -0.709 28.024 28.738 -0.009 0.000 0.915 228 Q HN 0.578 nan 8.270 nan 0.000 0.416 229 L N 0.716 121.906 121.223 -0.055 0.000 2.017 229 L HA -0.206 4.133 4.340 -0.003 0.000 0.208 229 L C 2.657 179.515 176.870 -0.020 0.000 1.073 229 L CA 1.286 56.114 54.840 -0.019 0.000 0.745 229 L CB -0.603 41.463 42.059 0.011 0.000 0.894 229 L HN 0.354 nan 8.230 nan 0.000 0.432 230 A N 0.040 122.826 122.820 -0.058 0.000 1.841 230 A HA -0.211 4.107 4.320 -0.003 0.000 0.216 230 A C 2.170 179.743 177.584 -0.018 0.000 1.199 230 A CA 1.803 53.835 52.037 -0.008 0.000 0.621 230 A CB -0.969 18.021 19.000 -0.016 0.000 0.835 230 A HN 0.335 nan 8.150 nan 0.000 0.445 231 L N -0.753 120.426 121.223 -0.074 0.000 1.944 231 L HA -0.205 4.133 4.340 -0.003 0.000 0.218 231 L C 2.923 179.769 176.870 -0.041 0.000 1.075 231 L CA 1.596 56.396 54.840 -0.065 0.000 0.767 231 L CB -1.440 40.565 42.059 -0.090 0.000 0.890 231 L HN 0.519 nan 8.230 nan 0.000 0.434 232 G N 0.014 108.794 108.800 -0.032 0.000 2.503 232 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.221 232 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.221 232 G C 1.554 176.463 174.900 0.015 0.000 1.131 232 G CA 0.856 45.953 45.100 -0.005 0.000 0.756 232 G HN 0.160 nan 8.290 nan 0.000 0.572 233 L N 0.283 121.516 121.223 0.016 0.000 2.141 233 L HA 0.077 4.416 4.340 -0.003 0.000 0.209 233 L C 2.982 179.876 176.870 0.040 0.000 1.094 233 L CA 0.829 55.687 54.840 0.030 0.000 0.763 233 L CB -0.286 41.792 42.059 0.032 0.000 0.908 233 L HN 0.114 nan 8.230 nan 0.000 0.437 234 V N -0.744 119.190 119.914 0.033 0.000 2.515 234 V HA -0.209 3.909 4.120 -0.003 0.000 0.250 234 V C 2.588 178.733 176.094 0.086 0.000 1.058 234 V CA 1.345 63.671 62.300 0.043 0.000 1.064 234 V CB -0.818 31.010 31.823 0.007 0.000 0.675 234 V HN 0.502 nan 8.190 nan 0.000 0.461 235 A N -0.189 122.670 122.820 0.064 0.000 2.015 235 A HA 0.015 4.333 4.320 -0.003 0.000 0.219 235 A C 2.294 180.003 177.584 0.209 0.000 1.163 235 A CA 1.660 53.765 52.037 0.113 0.000 0.646 235 A CB -0.440 18.587 19.000 0.047 0.000 0.806 235 A HN 0.548 nan 8.150 nan 0.000 0.448 236 A N -1.864 121.028 122.820 0.120 0.000 2.072 236 A HA 0.399 4.718 4.320 -0.003 0.000 0.216 236 A C 1.770 179.379 177.584 0.041 0.000 1.156 236 A CA 1.346 53.435 52.037 0.086 0.000 0.701 236 A CB -0.631 18.399 19.000 0.051 0.000 0.816 236 A HN 1.837 nan 8.150 nan 0.000 0.458 237 G N -0.950 107.876 108.800 0.043 0.000 2.131 237 G HA2 -0.154 3.805 3.960 -0.003 0.000 0.201 237 G HA3 -0.154 3.805 3.960 -0.003 0.000 0.201 237 G C 0.208 175.109 174.900 0.002 0.000 1.000 237 G CA 0.302 45.384 45.100 -0.030 0.000 0.680 237 G HN 0.339 nan 8.290 nan 0.000 0.514 238 E N 0.485 120.701 120.200 0.026 0.000 2.416 238 E HA 0.399 4.748 4.350 -0.003 0.000 0.189 238 E C 1.431 178.054 176.600 0.039 0.000 1.091 238 E CA 1.191 57.608 56.400 0.028 0.000 0.889 238 E CB 0.077 29.795 29.700 0.030 0.000 1.015 238 E HN 1.570 nan 8.360 nan 0.000 0.479 239 G N 0.940 109.770 108.800 0.050 0.000 2.280 239 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.277 239 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.277 239 G C -0.675 174.255 174.900 0.050 0.000 1.288 239 G CA -0.407 44.728 45.100 0.059 0.000 1.075 239 G HN 0.184 nan 8.290 nan 0.000 0.480 240 I N -2.670 117.921 120.570 0.034 0.000 3.023 240 I HA 0.946 5.114 4.170 -0.003 0.000 0.312 240 I C -0.076 176.079 176.117 0.063 0.000 1.056 240 I CA -0.920 60.384 61.300 0.007 0.000 1.033 240 I CB 2.225 40.190 38.000 -0.057 0.000 1.233 240 I HN 0.910 nan 8.210 nan 0.000 0.462 241 S N 2.299 118.048 115.700 0.082 0.000 2.556 241 S HA 0.742 5.211 4.470 -0.003 0.000 0.271 241 S C -1.353 173.370 174.600 0.205 0.000 1.135 241 S CA -0.527 57.776 58.200 0.170 0.000 0.858 241 S CB 1.593 64.919 63.200 0.210 0.000 1.114 241 S HN 0.527 nan 8.310 nan 0.000 0.468 242 L N 3.299 124.686 121.223 0.272 0.000 2.296 242 L HA 0.754 5.092 4.340 -0.003 0.000 0.286 242 L C -0.493 176.644 176.870 0.445 0.000 1.023 242 L CA -0.420 54.581 54.840 0.267 0.000 0.812 242 L CB 1.625 43.784 42.059 0.166 0.000 1.223 242 L HN 0.503 nan 8.230 nan 0.000 0.421 243 V N 1.447 121.586 119.914 0.375 0.000 3.007 243 V HA 0.758 4.877 4.120 -0.003 0.000 0.311 243 V C -2.738 173.470 176.094 0.191 0.000 1.120 243 V CA -2.622 59.883 62.300 0.341 0.000 0.980 243 V CB 1.869 33.843 31.823 0.251 0.000 1.033 243 V HN 0.446 nan 8.190 nan 0.000 0.429 244 P HA 0.194 nan 4.420 nan 0.000 0.267 244 P C 0.835 178.104 177.300 -0.053 0.000 1.201 244 P CA 0.789 63.886 63.100 -0.005 0.000 0.775 244 P CB 0.771 32.415 31.700 -0.094 0.000 0.854 245 A N 2.479 125.269 122.820 -0.050 0.000 1.908 245 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 245 A C 2.125 179.606 177.584 -0.172 0.000 1.181 245 A CA 2.317 54.290 52.037 -0.107 0.000 0.627 245 A CB -1.798 17.171 19.000 -0.052 0.000 0.818 245 A HN 0.622 nan 8.150 nan 0.000 0.445 246 S N -0.153 115.482 115.700 -0.108 0.000 2.442 246 S HA -0.164 4.305 4.470 -0.003 0.000 0.236 246 S C 1.742 176.243 174.600 -0.165 0.000 1.007 246 S CA 1.800 59.945 58.200 -0.092 0.000 0.965 246 S CB -1.442 61.747 63.200 -0.017 0.000 0.773 246 S HN 0.877 nan 8.310 nan 0.000 0.504 247 T N -0.272 114.126 114.554 -0.261 0.000 3.163 247 T HA 0.042 4.390 4.350 -0.003 0.000 0.260 247 T C 1.347 175.732 174.700 -0.525 0.000 1.156 247 T CA 0.425 62.247 62.100 -0.463 0.000 1.072 247 T CB -0.673 67.970 68.868 -0.375 0.000 0.937 247 T HN 0.568 nan 8.240 nan 0.000 0.528 248 Q N 0.600 120.037 119.800 -0.605 0.000 2.515 248 Q HA 0.088 4.426 4.340 -0.003 0.000 0.214 248 Q C 2.127 177.965 176.000 -0.270 0.000 0.971 248 Q CA 0.339 55.707 55.803 -0.725 0.000 0.952 248 Q CB -0.050 28.244 28.738 -0.740 0.000 0.999 248 Q HN 0.574 nan 8.270 nan 0.000 0.524 249 S N 0.763 116.331 115.700 -0.220 0.000 2.382 249 S HA -0.051 4.417 4.470 -0.003 0.000 0.228 249 S C 0.947 175.513 174.600 -0.057 0.000 1.027 249 S CA 0.643 58.794 58.200 -0.081 0.000 0.991 249 S CB 0.025 63.252 63.200 0.044 0.000 0.823 249 S HN 0.335 nan 8.310 nan 0.000 0.469 250 I N 2.601 123.087 120.570 -0.140 0.000 2.452 250 I HA 0.143 4.312 4.170 -0.003 0.000 0.287 250 I C -0.054 176.102 176.117 0.064 0.000 1.079 250 I CA -0.098 61.169 61.300 -0.055 0.000 1.387 250 I CB 0.408 38.320 38.000 -0.146 0.000 1.404 250 I HN 0.131 nan 8.210 nan 0.000 0.522 251 Q N 7.421 127.256 119.800 0.059 0.000 2.353 251 Q HA 0.705 5.043 4.340 -0.003 0.000 0.268 251 Q C -1.032 174.989 176.000 0.035 0.000 1.045 251 Q CA -0.697 55.152 55.803 0.076 0.000 0.811 251 Q CB 3.319 32.101 28.738 0.074 0.000 1.305 251 Q HN 0.574 nan 8.270 nan 0.000 0.447 252 L N 1.620 122.844 121.223 0.001 0.000 2.431 252 L HA 0.457 4.795 4.340 -0.003 0.000 0.266 252 L C -0.271 176.613 176.870 0.024 0.000 0.978 252 L CA -1.065 53.787 54.840 0.020 0.000 0.822 252 L CB 1.834 43.889 42.059 -0.007 0.000 1.310 252 L HN 0.514 nan 8.230 nan 0.000 0.409 253 F N 3.904 123.817 119.950 -0.061 0.000 2.604 253 F HA -0.109 4.416 4.527 -0.003 0.000 0.393 253 F C 1.242 176.966 175.800 -0.127 0.000 1.043 253 F CA 0.904 58.860 58.000 -0.073 0.000 1.227 253 F CB 0.104 39.077 39.000 -0.044 0.000 1.016 253 F HN 0.716 nan 8.300 nan 0.000 0.556 254 N N 2.208 120.494 118.700 -0.691 0.000 2.732 254 N HA -0.277 4.461 4.740 -0.003 0.000 0.250 254 N C -0.638 174.564 175.510 -0.513 0.000 1.097 254 N CA 1.171 53.821 53.050 -0.668 0.000 0.812 254 N CB -1.500 36.535 38.487 -0.753 0.000 1.148 254 N HN 0.521 nan 8.380 nan 0.000 0.572 255 L N 0.325 121.347 121.223 -0.334 0.000 2.281 255 L HA 0.553 4.891 4.340 -0.003 0.000 0.285 255 L C 0.227 176.860 176.870 -0.395 0.000 1.074 255 L CA 0.007 54.644 54.840 -0.339 0.000 0.817 255 L CB 1.373 43.248 42.059 -0.306 0.000 1.168 255 L HN 0.078 nan 8.230 nan 0.000 0.434 256 S N 3.860 119.323 115.700 -0.394 0.000 2.526 256 S HA 0.620 5.089 4.470 -0.003 0.000 0.293 256 S C -1.294 173.100 174.600 -0.344 0.000 1.092 256 S CA -0.441 57.567 58.200 -0.320 0.000 0.980 256 S CB 0.627 63.717 63.200 -0.184 0.000 1.048 256 S HN 0.424 nan 8.310 nan 0.000 0.483 257 Y N 2.297 122.560 120.300 -0.060 0.000 2.328 257 Y HA 0.548 5.096 4.550 -0.003 0.000 0.337 257 Y C 0.085 175.961 175.900 -0.041 0.000 1.008 257 Y CA -0.645 57.427 58.100 -0.047 0.000 1.129 257 Y CB 1.399 39.831 38.460 -0.046 0.000 1.185 257 Y HN 0.329 nan 8.280 nan 0.000 0.476 258 V N 6.163 126.144 119.914 0.110 0.000 2.495 258 V HA 0.444 4.562 4.120 -0.003 0.000 0.298 258 V C -2.248 173.868 176.094 0.037 0.000 1.031 258 V CA -2.346 59.983 62.300 0.048 0.000 0.871 258 V CB 1.836 33.666 31.823 0.011 0.000 0.988 258 V HN 0.571 nan 8.190 nan 0.000 0.432 259 P HA 0.325 nan 4.420 nan 0.000 0.277 259 P C -0.824 176.446 177.300 -0.051 0.000 1.240 259 P CA -0.314 62.777 63.100 -0.016 0.000 0.798 259 P CB 1.132 32.818 31.700 -0.024 0.000 0.979 260 L N 2.544 123.725 121.223 -0.070 0.000 2.357 260 L HA 0.295 4.633 4.340 -0.003 0.000 0.273 260 L C 1.729 178.495 176.870 -0.173 0.000 1.080 260 L CA -0.577 54.187 54.840 -0.128 0.000 0.803 260 L CB 0.855 42.839 42.059 -0.125 0.000 1.174 260 L HN 0.313 nan 8.230 nan 0.000 0.443 261 L N 0.202 121.235 121.223 -0.316 0.000 2.470 261 L HA 0.117 4.455 4.340 -0.003 0.000 0.219 261 L C 0.186 176.926 176.870 -0.216 0.000 1.071 261 L CA -0.058 54.566 54.840 -0.359 0.000 0.850 261 L CB 0.122 41.774 42.059 -0.678 0.000 1.040 261 L HN 0.635 nan 8.230 nan 0.000 0.475 262 D N 2.362 122.658 120.400 -0.173 0.000 2.479 262 D HA -0.025 4.613 4.640 -0.003 0.000 0.257 262 D C -1.559 174.753 176.300 0.021 0.000 1.230 262 D CA -0.631 53.372 54.000 0.005 0.000 0.912 262 D CB 1.164 41.901 40.800 -0.105 0.000 1.130 262 D HN 0.058 nan 8.370 nan 0.000 0.515 263 P HA -0.122 nan 4.420 nan 0.000 0.221 263 P C 0.552 177.897 177.300 0.074 0.000 1.145 263 P CA 1.008 64.143 63.100 0.059 0.000 0.795 263 P CB 0.359 32.099 31.700 0.066 0.000 0.775 264 D N -1.298 119.183 120.400 0.134 0.000 2.369 264 D HA 0.123 4.761 4.640 -0.003 0.000 0.211 264 D C 0.669 177.036 176.300 0.112 0.000 1.077 264 D CA 0.061 54.148 54.000 0.145 0.000 0.842 264 D CB 0.052 40.956 40.800 0.172 0.000 0.947 264 D HN 0.064 nan 8.370 nan 0.000 0.509 265 A N 1.916 124.736 122.820 0.001 0.000 3.052 265 A HA 0.312 4.630 4.320 -0.003 0.000 0.266 265 A C 0.683 178.255 177.584 -0.019 0.000 1.855 265 A CA -0.135 51.839 52.037 -0.104 0.000 1.473 265 A CB -1.397 17.477 19.000 -0.210 0.000 1.038 265 A HN 0.354 nan 8.150 nan 0.000 0.619 266 I N -2.242 118.357 120.570 0.048 0.000 2.846 266 I HA 0.822 4.991 4.170 -0.003 0.000 0.307 266 I C -0.276 175.966 176.117 0.209 0.000 1.053 266 I CA -0.732 60.625 61.300 0.096 0.000 1.050 266 I CB 2.490 40.538 38.000 0.081 0.000 1.239 266 I HN 0.098 nan 8.210 nan 0.000 0.439 267 T N 3.973 118.637 114.554 0.184 0.000 2.812 267 T HA 0.669 5.018 4.350 -0.003 0.000 0.282 267 T C -2.849 171.856 174.700 0.009 0.000 0.990 267 T CA -1.840 60.362 62.100 0.170 0.000 0.960 267 T CB 1.835 70.811 68.868 0.180 0.000 0.948 267 T HN 0.616 nan 8.240 nan 0.000 0.438 268 P HA 0.578 nan 4.420 nan 0.000 0.285 268 P C -0.938 176.151 177.300 -0.352 0.000 1.269 268 P CA -0.799 62.153 63.100 -0.246 0.000 0.844 268 P CB 1.201 32.694 31.700 -0.345 0.000 1.094 269 I N 2.216 122.551 120.570 -0.390 0.000 2.382 269 I HA 0.348 4.516 4.170 -0.003 0.000 0.286 269 I C -0.518 175.407 176.117 -0.319 0.000 1.002 269 I CA -0.769 60.387 61.300 -0.240 0.000 1.135 269 I CB 0.900 38.869 38.000 -0.050 0.000 1.288 269 I HN 0.264 nan 8.210 nan 0.000 0.448 270 Y N 5.780 126.125 120.300 0.074 0.000 2.487 270 Y HA 0.569 5.118 4.550 -0.003 0.000 0.337 270 Y C -0.021 175.853 175.900 -0.044 0.000 1.076 270 Y CA -0.928 57.185 58.100 0.023 0.000 1.115 270 Y CB 1.935 40.388 38.460 -0.012 0.000 1.235 270 Y HN 0.419 nan 8.280 nan 0.000 0.468 271 I N 2.068 122.647 120.570 0.014 0.000 2.437 271 I HA 0.791 4.960 4.170 -0.003 0.000 0.298 271 I C -0.787 175.198 176.117 -0.221 0.000 0.984 271 I CA -0.475 60.610 61.300 -0.359 0.000 1.214 271 I CB 0.768 38.517 38.000 -0.418 0.000 1.365 271 I HN 0.766 nan 8.210 nan 0.000 0.469 272 A N 7.208 129.862 122.820 -0.275 0.000 2.386 272 A HA 0.811 5.130 4.320 -0.003 0.000 0.311 272 A C -0.945 176.532 177.584 -0.179 0.000 1.068 272 A CA -0.404 51.525 52.037 -0.180 0.000 0.743 272 A CB 1.623 20.549 19.000 -0.124 0.000 1.258 272 A HN 0.762 nan 8.150 nan 0.000 0.429 273 V N -0.648 119.185 119.914 -0.134 0.000 3.105 273 V HA 0.690 4.808 4.120 -0.003 0.000 0.311 273 V C -0.173 175.879 176.094 -0.069 0.000 1.287 273 V CA -1.443 60.799 62.300 -0.097 0.000 1.066 273 V CB 1.093 32.857 31.823 -0.098 0.000 1.105 273 V HN 0.955 nan 8.190 nan 0.000 0.462 274 R N 1.017 121.489 120.500 -0.046 0.000 2.641 274 R HA 0.216 4.554 4.340 -0.003 0.000 0.269 274 R C 1.497 177.772 176.300 -0.042 0.000 1.074 274 R CA 0.612 56.690 56.100 -0.036 0.000 1.133 274 R CB 0.123 30.411 30.300 -0.020 0.000 1.029 274 R HN 0.940 nan 8.270 nan 0.000 0.488 275 N N 1.874 120.551 118.700 -0.040 0.000 2.007 275 N HA -0.173 4.565 4.740 -0.003 0.000 0.197 275 N C 0.172 175.662 175.510 -0.034 0.000 1.050 275 N CA 1.130 54.156 53.050 -0.040 0.000 0.856 275 N CB 0.133 38.599 38.487 -0.035 0.000 1.050 275 N HN 0.355 nan 8.380 nan 0.000 0.423 276 M N 1.963 121.548 119.600 -0.024 0.000 3.596 276 M HA 0.147 4.625 4.480 -0.003 0.000 0.219 276 M C -0.731 175.562 176.300 -0.012 0.000 1.471 276 M CA 0.306 55.596 55.300 -0.018 0.000 1.644 276 M CB -0.445 32.147 32.600 -0.013 0.000 1.083 276 M HN 0.159 nan 8.290 nan 0.000 0.579 277 E N 1.299 121.489 120.200 -0.016 0.000 2.151 277 E HA 0.296 4.645 4.350 -0.003 0.000 0.275 277 E C -0.020 176.581 176.600 0.002 0.000 0.936 277 E CA 0.079 56.477 56.400 -0.005 0.000 0.777 277 E CB 0.983 30.676 29.700 -0.013 0.000 1.108 277 E HN 0.449 nan 8.360 nan 0.000 0.401 278 E N 1.997 122.206 120.200 0.016 0.000 2.676 278 E HA 0.099 4.447 4.350 -0.003 0.000 0.225 278 E C -0.296 176.322 176.600 0.030 0.000 0.944 278 E CA -0.154 56.254 56.400 0.014 0.000 1.156 278 E CB 0.995 30.694 29.700 -0.002 0.000 1.117 278 E HN 0.364 nan 8.360 nan 0.000 0.523 279 S N 1.247 116.983 115.700 0.060 0.000 2.544 279 S HA -0.027 4.441 4.470 -0.003 0.000 0.290 279 S C 1.372 176.022 174.600 0.083 0.000 1.276 279 S CA 0.141 58.391 58.200 0.082 0.000 1.075 279 S CB 0.707 64.011 63.200 0.172 0.000 0.849 279 S HN 0.137 nan 8.310 nan 0.000 0.494 280 T N 5.697 120.236 114.554 -0.026 0.000 2.721 280 T HA -0.186 4.163 4.350 -0.003 0.000 0.268 280 T C 1.067 175.827 174.700 0.100 0.000 1.038 280 T CA 2.084 64.175 62.100 -0.016 0.000 1.145 280 T CB -0.544 68.201 68.868 -0.205 0.000 0.858 280 T HN 0.780 nan 8.240 nan 0.000 0.459 281 Y N 0.975 121.378 120.300 0.172 0.000 2.145 281 Y HA -0.070 4.479 4.550 -0.003 0.000 0.286 281 Y C 2.442 178.449 175.900 0.179 0.000 1.145 281 Y CA 0.268 58.452 58.100 0.140 0.000 1.148 281 Y CB -0.607 37.889 38.460 0.061 0.000 0.981 281 Y HN 0.181 nan 8.280 nan 0.000 0.507 282 I N -1.135 119.600 120.570 0.276 0.000 2.202 282 I HA -0.310 3.858 4.170 -0.003 0.000 0.242 282 I C 2.304 178.506 176.117 0.143 0.000 1.091 282 I CA 1.381 62.768 61.300 0.145 0.000 1.368 282 I CB -1.664 36.390 38.000 0.090 0.000 1.058 282 I HN 0.266 nan 8.210 nan 0.000 0.410 283 Y N 1.622 121.978 120.300 0.093 0.000 2.193 283 Y HA -0.315 4.233 4.550 -0.003 0.000 0.285 283 Y C 2.940 178.944 175.900 0.173 0.000 1.166 283 Y CA 2.171 60.343 58.100 0.120 0.000 1.181 283 Y CB -0.368 38.139 38.460 0.078 0.000 0.976 283 Y HN 0.107 nan 8.280 nan 0.000 0.520 284 S N -0.613 115.162 115.700 0.125 0.000 2.414 284 S HA -0.116 4.352 4.470 -0.003 0.000 0.227 284 S C 1.959 176.618 174.600 0.100 0.000 1.022 284 S CA 0.917 59.212 58.200 0.159 0.000 0.958 284 S CB -0.679 62.842 63.200 0.536 0.000 0.797 284 S HN 0.491 nan 8.310 nan 0.000 0.493 285 L N 0.937 122.118 121.223 -0.071 0.000 1.989 285 L HA -0.043 4.295 4.340 -0.003 0.000 0.211 285 L C 2.044 178.824 176.870 -0.151 0.000 1.071 285 L CA 2.128 56.703 54.840 -0.443 0.000 0.749 285 L CB -1.200 40.592 42.059 -0.445 0.000 0.890 285 L HN 0.472 nan 8.230 nan 0.000 0.431 286 Y N 0.550 120.714 120.300 -0.226 0.000 2.128 286 Y HA -0.225 4.324 4.550 -0.003 0.000 0.284 286 Y C 2.525 178.274 175.900 -0.252 0.000 1.154 286 Y CA 2.042 60.013 58.100 -0.215 0.000 1.149 286 Y CB -0.236 38.104 38.460 -0.200 0.000 0.976 286 Y HN 0.318 nan 8.280 nan 0.000 0.505 287 E N -0.735 119.220 120.200 -0.409 0.000 2.153 287 E HA -0.151 4.197 4.350 -0.003 0.000 0.194 287 E C 2.091 178.549 176.600 -0.237 0.000 0.988 287 E CA 1.610 57.767 56.400 -0.406 0.000 0.811 287 E CB -0.356 29.094 29.700 -0.416 0.000 0.746 287 E HN 0.519 nan 8.360 nan 0.000 0.466 288 T N 1.629 116.100 114.554 -0.138 0.000 2.746 288 T HA -0.119 4.230 4.350 -0.003 0.000 0.267 288 T C 2.136 176.793 174.700 -0.071 0.000 1.039 288 T CA 1.034 63.111 62.100 -0.038 0.000 1.142 288 T CB -0.230 68.658 68.868 0.034 0.000 0.866 288 T HN 0.135 nan 8.240 nan 0.000 0.444 289 I N 0.800 121.267 120.570 -0.171 0.000 2.118 289 I HA -0.238 3.930 4.170 -0.003 0.000 0.241 289 I C 2.838 178.779 176.117 -0.294 0.000 1.070 289 I CA 1.515 62.668 61.300 -0.245 0.000 1.327 289 I CB -0.417 37.355 38.000 -0.380 0.000 1.034 289 I HN 0.100 nan 8.210 nan 0.000 0.405 290 R N 0.237 120.494 120.500 -0.405 0.000 2.105 290 R HA -0.219 4.120 4.340 -0.003 0.000 0.239 290 R C 2.385 178.610 176.300 -0.124 0.000 1.135 290 R CA 1.583 57.499 56.100 -0.307 0.000 0.967 290 R CB -0.259 29.816 30.300 -0.376 0.000 0.861 290 R HN 0.503 nan 8.270 nan 0.000 0.442 291 Q N -0.101 119.638 119.800 -0.101 0.000 1.990 291 Q HA -0.112 4.226 4.340 -0.003 0.000 0.200 291 Q C 2.069 178.093 176.000 0.041 0.000 0.980 291 Q CA 0.962 56.701 55.803 -0.107 0.000 0.832 291 Q CB 0.012 28.727 28.738 -0.037 0.000 0.897 291 Q HN 0.216 nan 8.270 nan 0.000 0.427 292 I N 0.029 120.751 120.570 0.255 0.000 2.315 292 I HA -0.281 3.887 4.170 -0.003 0.000 0.251 292 I C 1.916 178.274 176.117 0.403 0.000 1.125 292 I CA 1.651 63.198 61.300 0.412 0.000 1.392 292 I CB -0.891 37.261 38.000 0.254 0.000 1.065 292 I HN 0.271 nan 8.210 nan 0.000 0.424 293 Y N 0.740 121.085 120.300 0.076 0.000 2.243 293 Y HA -0.017 4.531 4.550 -0.003 0.000 0.293 293 Y C 2.607 178.587 175.900 0.134 0.000 1.124 293 Y CA 0.874 59.041 58.100 0.110 0.000 1.159 293 Y CB -1.038 37.438 38.460 0.027 0.000 1.008 293 Y HN 0.112 nan 8.280 nan 0.000 0.527 294 A N -0.345 122.578 122.820 0.172 0.000 1.892 294 A HA -0.263 4.056 4.320 -0.003 0.000 0.218 294 A C 1.974 179.574 177.584 0.026 0.000 1.188 294 A CA 1.933 53.984 52.037 0.024 0.000 0.631 294 A CB -1.382 17.544 19.000 -0.123 0.000 0.822 294 A HN 0.469 nan 8.150 nan 0.000 0.447 295 Y N 0.061 120.408 120.300 0.079 0.000 2.014 295 Y HA -0.207 4.341 4.550 -0.003 0.000 0.270 295 Y C 2.525 178.450 175.900 0.043 0.000 1.145 295 Y CA 1.825 59.956 58.100 0.052 0.000 1.106 295 Y CB -0.517 37.974 38.460 0.051 0.000 0.968 295 Y HN 0.302 nan 8.280 nan 0.000 0.484 296 E N -0.664 119.699 120.200 0.273 0.000 2.463 296 E HA -0.064 4.284 4.350 -0.003 0.000 0.201 296 E C 1.740 178.325 176.600 -0.025 0.000 1.045 296 E CA 0.958 57.455 56.400 0.162 0.000 0.872 296 E CB -0.414 29.480 29.700 0.324 0.000 0.797 296 E HN 0.719 nan 8.360 nan 0.000 0.538 297 G N 0.736 109.545 108.800 0.014 0.000 2.195 297 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.246 297 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.246 297 G C 0.206 175.033 174.900 -0.121 0.000 0.984 297 G CA 0.030 45.076 45.100 -0.091 0.000 0.633 297 G HN 0.198 nan 8.290 nan 0.000 0.525 298 F N 2.505 122.413 119.950 -0.070 0.000 2.553 298 F HA 0.395 4.920 4.527 -0.003 0.000 0.356 298 F C 1.624 177.446 175.800 0.035 0.000 1.142 298 F CA 0.856 58.804 58.000 -0.087 0.000 1.322 298 F CB 0.430 39.231 39.000 -0.333 0.000 1.126 298 F HN -0.011 nan 8.300 nan 0.000 0.599 299 T N 2.516 117.225 114.554 0.258 0.000 2.888 299 T HA 0.067 4.415 4.350 -0.003 0.000 0.301 299 T C -0.031 174.835 174.700 0.278 0.000 1.001 299 T CA -0.522 61.700 62.100 0.202 0.000 1.147 299 T CB 0.063 69.018 68.868 0.146 0.000 0.931 299 T HN 0.456 nan 8.240 nan 0.000 0.541 300 E N 3.768 124.072 120.200 0.172 0.000 2.383 300 E HA 0.170 4.518 4.350 -0.003 0.000 0.264 300 E C -1.805 174.821 176.600 0.043 0.000 1.050 300 E CA -1.453 54.997 56.400 0.083 0.000 0.896 300 E CB 0.370 30.071 29.700 0.002 0.000 0.982 300 E HN 0.448 nan 8.360 nan 0.000 0.424 301 P HA 0.208 nan 4.420 nan 0.000 0.276 301 P C -2.561 174.792 177.300 0.087 0.000 1.244 301 P CA -1.356 61.772 63.100 0.047 0.000 0.801 301 P CB 0.340 32.085 31.700 0.076 0.000 1.006 302 P HA 0.225 nan 4.420 nan 0.000 0.297 302 P C -1.532 175.887 177.300 0.198 0.000 1.303 302 P CA -0.578 62.599 63.100 0.130 0.000 0.753 302 P CB 1.136 32.895 31.700 0.098 0.000 1.281 303 N N 0.000 118.785 118.700 0.142 0.000 1.763 303 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 303 N CA 0.000 53.143 53.050 0.154 0.000 0.885 303 N CB 0.000 38.566 38.487 0.131 0.000 1.341 303 N HN 0.000 nan 8.380 nan 0.000 0.667