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 3fyt_1_L DATA FIRST_RESID 4 DATA SEQUENCE FDLSLEELKK YKPKKTARPD FSDFWKKSLE ELRQVEAEPT LESYDYPVKG DATA SEQUENCE VKVYRLTYQS FGHSKIEGFY AVPDQTGPHP ALVRFHGYNA SYDGGIHDIV DATA SEQUENCE NWALHGYATF GMLVRGQGGS EDTSVTPGGH ALGWMTKGIL SKDTYYYRGV DATA SEQUENCE YLDAVRALEV IQSFPEVDEH RIGVIGGAQG GALAIAAAAL SDIPKVVVAD DATA SEQUENCE YPYLSNFERA VDVALEQPYL EINSYFRRNS DPKVEEKAFE TLSYFDLINL DATA SEQUENCE AGWVKQPTLM AIGLIDKITP PSTVFAAYNH LETDKDLKVY RYFGHEFIPA DATA SEQUENCE FQTEKLSFLQ KHLLLS 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.780 175.800 -0.034 0.000 0.967 4 F CA 0.000 57.989 58.000 -0.017 0.000 1.383 4 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 5 D N 2.059 121.749 120.400 -1.184 0.000 2.206 5 D HA 0.259 4.900 4.640 0.002 0.000 0.272 5 D C 0.567 176.603 176.300 -0.439 0.000 1.196 5 D CA 0.140 53.609 54.000 -0.885 0.000 1.012 5 D CB 0.290 40.574 40.800 -0.861 0.000 1.139 5 D HN 0.174 nan 8.370 nan 0.000 0.522 6 L N -0.006 120.980 121.223 -0.395 0.000 2.476 6 L HA 0.057 4.398 4.340 0.002 0.000 0.264 6 L C 0.970 177.672 176.870 -0.280 0.000 1.224 6 L CA -0.119 54.531 54.840 -0.317 0.000 0.821 6 L CB 0.499 42.339 42.059 -0.366 0.000 1.101 6 L HN 0.261 nan 8.230 nan 0.000 0.488 7 S N 0.632 116.198 115.700 -0.223 0.000 2.564 7 S HA 0.046 4.517 4.470 0.002 0.000 0.278 7 S C 0.947 175.407 174.600 -0.233 0.000 1.333 7 S CA -0.686 57.403 58.200 -0.186 0.000 1.048 7 S CB 0.798 63.918 63.200 -0.133 0.000 0.900 7 S HN 0.520 nan 8.310 nan 0.000 0.505 8 L N 4.353 125.450 121.223 -0.209 0.000 2.064 8 L HA -0.143 4.198 4.340 0.002 0.000 0.216 8 L C 2.308 179.045 176.870 -0.222 0.000 1.077 8 L CA 2.182 56.880 54.840 -0.236 0.000 0.766 8 L CB -1.096 40.884 42.059 -0.131 0.000 0.890 8 L HN 0.931 nan 8.230 nan 0.000 0.435 9 E N -0.942 119.170 120.200 -0.146 0.000 2.150 9 E HA -0.214 4.137 4.350 0.002 0.000 0.193 9 E C 1.992 178.517 176.600 -0.124 0.000 0.985 9 E CA 1.313 57.648 56.400 -0.107 0.000 0.814 9 E CB -0.046 29.610 29.700 -0.072 0.000 0.752 9 E HN 0.659 nan 8.360 nan 0.000 0.466 10 E N 0.530 120.635 120.200 -0.158 0.000 2.107 10 E HA -0.108 4.243 4.350 0.002 0.000 0.191 10 E C 2.172 178.657 176.600 -0.191 0.000 0.982 10 E CA 0.441 56.753 56.400 -0.146 0.000 0.809 10 E CB 0.035 29.639 29.700 -0.161 0.000 0.756 10 E HN 0.208 nan 8.360 nan 0.000 0.459 11 L N 1.178 122.175 121.223 -0.377 0.000 2.012 11 L HA -0.223 4.118 4.340 0.002 0.000 0.210 11 L C 2.282 178.868 176.870 -0.474 0.000 1.073 11 L CA 1.387 55.819 54.840 -0.681 0.000 0.748 11 L CB -0.325 40.856 42.059 -1.462 0.000 0.891 11 L HN 0.042 nan 8.230 nan 0.000 0.431 12 K N -0.231 120.000 120.400 -0.282 0.000 2.211 12 K HA -0.141 4.180 4.320 0.002 0.000 0.204 12 K C 1.731 178.379 176.600 0.080 0.000 1.047 12 K CA 0.885 57.210 56.287 0.063 0.000 0.935 12 K CB 0.042 32.578 32.500 0.061 0.000 0.728 12 K HN 0.210 nan 8.250 nan 0.000 0.452 13 K N -0.192 120.217 120.400 0.016 0.000 2.361 13 K HA 0.014 4.335 4.320 0.002 0.000 0.194 13 K C 0.050 176.676 176.600 0.043 0.000 1.032 13 K CA -0.059 56.239 56.287 0.018 0.000 1.048 13 K CB 0.129 32.627 32.500 -0.003 0.000 0.842 13 K HN 0.074 nan 8.250 nan 0.000 0.526 14 Y N 3.251 123.511 120.300 -0.067 0.000 2.650 14 Y HA -0.008 4.543 4.550 0.002 0.000 0.342 14 Y C -0.108 175.768 175.900 -0.039 0.000 1.110 14 Y CA -0.045 58.021 58.100 -0.057 0.000 1.438 14 Y CB 0.090 38.507 38.460 -0.071 0.000 1.181 14 Y HN -0.176 nan 8.280 nan 0.000 0.526 15 K N 9.344 129.429 120.400 -0.524 0.000 2.756 15 K HA 0.323 4.644 4.320 0.002 0.000 0.218 15 K C -2.940 173.367 176.600 -0.487 0.000 1.057 15 K CA -1.716 54.228 56.287 -0.571 0.000 1.056 15 K CB 0.770 33.002 32.500 -0.446 0.000 1.235 15 K HN 0.426 nan 8.250 nan 0.000 0.547 16 P HA 0.048 nan 4.420 nan 0.000 0.272 16 P C -0.935 176.354 177.300 -0.018 0.000 1.223 16 P CA -0.213 62.741 63.100 -0.242 0.000 0.784 16 P CB 0.846 32.408 31.700 -0.230 0.000 0.923 17 K N 2.055 122.429 120.400 -0.043 0.000 2.448 17 K HA 0.082 4.403 4.320 0.002 0.000 0.278 17 K C 0.686 177.234 176.600 -0.087 0.000 1.009 17 K CA -0.051 56.214 56.287 -0.037 0.000 0.995 17 K CB 0.385 32.851 32.500 -0.057 0.000 0.917 17 K HN 0.344 nan 8.250 nan 0.000 0.481 18 K N 0.880 121.196 120.400 -0.140 0.000 2.494 18 K HA -0.063 4.258 4.320 0.002 0.000 0.273 18 K C 1.039 177.504 176.600 -0.225 0.000 0.970 18 K CA 0.638 56.752 56.287 -0.288 0.000 0.963 18 K CB 0.314 32.606 32.500 -0.348 0.000 0.913 18 K HN 0.708 nan 8.250 nan 0.000 0.502 19 T N -2.324 112.078 114.554 -0.254 0.000 3.084 19 T HA 0.255 4.606 4.350 0.002 0.000 0.270 19 T C 0.414 174.959 174.700 -0.258 0.000 1.008 19 T CA -0.552 61.430 62.100 -0.197 0.000 0.900 19 T CB 0.440 69.230 68.868 -0.129 0.000 1.084 19 T HN 0.524 nan 8.240 nan 0.000 0.538 20 A N 2.036 124.629 122.820 -0.377 0.000 2.546 20 A HA 0.566 4.887 4.320 0.002 0.000 0.243 20 A C 0.490 177.913 177.584 -0.268 0.000 1.063 20 A CA -0.269 51.489 52.037 -0.465 0.000 0.757 20 A CB 0.102 18.587 19.000 -0.858 0.000 0.991 20 A HN 0.414 nan 8.150 nan 0.000 0.503 21 R N 2.316 122.667 120.500 -0.249 0.000 2.637 21 R HA 0.363 4.704 4.340 0.002 0.000 0.269 21 R C -1.730 174.601 176.300 0.052 0.000 1.089 21 R CA -1.800 54.239 56.100 -0.101 0.000 1.177 21 R CB -0.271 29.971 30.300 -0.096 0.000 1.091 21 R HN 0.445 nan 8.270 nan 0.000 0.540 22 P HA -0.128 nan 4.420 nan 0.000 0.219 22 P C -0.199 177.208 177.300 0.179 0.000 1.146 22 P CA 1.309 64.473 63.100 0.107 0.000 0.808 22 P CB 0.173 31.918 31.700 0.075 0.000 0.779 23 D N -2.206 118.332 120.400 0.229 0.000 2.388 23 D HA -0.015 4.626 4.640 0.002 0.000 0.221 23 D C 1.358 177.899 176.300 0.403 0.000 1.133 23 D CA -0.582 53.576 54.000 0.264 0.000 0.831 23 D CB -1.067 39.854 40.800 0.202 0.000 0.962 23 D HN 0.110 nan 8.370 nan 0.000 0.502 24 F N 1.732 121.861 119.950 0.300 0.000 2.069 24 F HA -0.254 4.274 4.527 0.002 0.000 0.298 24 F C 2.414 178.528 175.800 0.522 0.000 1.113 24 F CA 1.848 60.080 58.000 0.387 0.000 1.214 24 F CB -0.289 38.801 39.000 0.151 0.000 0.978 24 F HN 0.050 nan 8.300 nan 0.000 0.474 25 S N -0.063 116.041 115.700 0.673 0.000 2.359 25 S HA -0.220 4.251 4.470 0.002 0.000 0.224 25 S C 1.848 176.646 174.600 0.329 0.000 1.035 25 S CA 1.778 60.358 58.200 0.633 0.000 1.018 25 S CB -0.673 62.842 63.200 0.525 0.000 0.876 25 S HN 0.509 nan 8.310 nan 0.000 0.448 26 D N 0.317 120.857 120.400 0.234 0.000 2.117 26 D HA -0.112 4.529 4.640 0.002 0.000 0.197 26 D C 1.652 177.972 176.300 0.034 0.000 0.987 26 D CA 1.073 55.143 54.000 0.117 0.000 0.829 26 D CB -0.517 40.347 40.800 0.106 0.000 0.961 26 D HN 0.521 nan 8.370 nan 0.000 0.460 27 F N 0.373 120.248 119.950 -0.126 0.000 2.091 27 F HA -0.212 4.316 4.527 0.002 0.000 0.299 27 F C 2.027 177.563 175.800 -0.440 0.000 1.103 27 F CA 1.525 59.294 58.000 -0.385 0.000 1.228 27 F CB -0.611 37.977 39.000 -0.687 0.000 0.984 27 F HN -0.033 nan 8.300 nan 0.000 0.477 28 W N 0.887 121.982 121.300 -0.342 0.000 2.418 28 W HA -0.066 4.595 4.660 0.001 0.000 0.292 28 W C 2.610 178.967 176.519 -0.271 0.000 1.213 28 W CA 0.899 58.018 57.345 -0.378 0.000 1.283 28 W CB -0.389 29.030 29.460 -0.068 0.000 1.119 28 W HN -0.156 nan 8.180 nan 0.000 0.542 29 K N 1.627 122.051 120.400 0.041 0.000 2.063 29 K HA -0.200 4.121 4.320 0.002 0.000 0.208 29 K C 1.447 178.007 176.600 -0.068 0.000 1.048 29 K CA 1.575 57.854 56.287 -0.013 0.000 0.928 29 K CB -0.269 32.229 32.500 -0.004 0.000 0.713 29 K HN 0.176 nan 8.250 nan 0.000 0.442 30 K N 0.029 120.350 120.400 -0.133 0.000 2.167 30 K HA 0.025 4.346 4.320 0.002 0.000 0.203 30 K C 2.259 178.752 176.600 -0.178 0.000 1.052 30 K CA 0.963 57.168 56.287 -0.136 0.000 0.956 30 K CB 0.092 32.513 32.500 -0.130 0.000 0.735 30 K HN 0.044 nan 8.250 nan 0.000 0.451 31 S N 1.596 117.091 115.700 -0.342 0.000 2.368 31 S HA -0.051 4.420 4.470 0.002 0.000 0.224 31 S C 1.897 176.426 174.600 -0.119 0.000 1.029 31 S CA 0.958 58.945 58.200 -0.355 0.000 0.988 31 S CB -0.168 62.613 63.200 -0.698 0.000 0.838 31 S HN 0.181 nan 8.310 nan 0.000 0.462 32 L N 1.112 122.305 121.223 -0.051 0.000 2.083 32 L HA -0.130 4.211 4.340 0.002 0.000 0.209 32 L C 2.689 179.556 176.870 -0.005 0.000 1.083 32 L CA 1.286 56.126 54.840 -0.000 0.000 0.752 32 L CB -0.416 41.645 42.059 0.004 0.000 0.899 32 L HN 0.266 nan 8.230 nan 0.000 0.433 33 E N 0.570 120.757 120.200 -0.021 0.000 2.106 33 E HA -0.251 4.100 4.350 0.002 0.000 0.192 33 E C 1.993 178.599 176.600 0.010 0.000 0.984 33 E CA 1.307 57.700 56.400 -0.011 0.000 0.806 33 E CB 0.015 29.702 29.700 -0.021 0.000 0.750 33 E HN 0.374 nan 8.360 nan 0.000 0.458 34 E N -0.728 119.488 120.200 0.027 0.000 2.204 34 E HA -0.142 4.209 4.350 0.002 0.000 0.194 34 E C 1.914 178.578 176.600 0.107 0.000 0.989 34 E CA 0.804 57.250 56.400 0.077 0.000 0.824 34 E CB -0.079 29.716 29.700 0.158 0.000 0.756 34 E HN 0.298 nan 8.360 nan 0.000 0.477 35 L N 0.956 122.255 121.223 0.126 0.000 2.072 35 L HA -0.078 4.263 4.340 0.002 0.000 0.205 35 L C 2.281 179.177 176.870 0.044 0.000 1.079 35 L CA 1.597 56.513 54.840 0.127 0.000 0.752 35 L CB -0.306 41.820 42.059 0.113 0.000 0.906 35 L HN -0.067 nan 8.230 nan 0.000 0.436 36 R N -0.850 119.664 120.500 0.023 0.000 2.241 36 R HA -0.146 4.195 4.340 0.002 0.000 0.224 36 R C 1.930 178.230 176.300 0.001 0.000 1.101 36 R CA 1.077 57.179 56.100 0.004 0.000 0.995 36 R CB -0.066 30.232 30.300 -0.005 0.000 0.870 36 R HN 0.554 nan 8.270 nan 0.000 0.463 37 Q N -0.082 119.719 119.800 0.001 0.000 2.224 37 Q HA -0.013 4.328 4.340 0.002 0.000 0.203 37 Q C 0.380 176.376 176.000 -0.006 0.000 0.970 37 Q CA 0.665 56.467 55.803 -0.001 0.000 0.865 37 Q CB 0.153 28.888 28.738 -0.006 0.000 0.922 37 Q HN 0.120 nan 8.270 nan 0.000 0.445 38 V N 2.710 122.598 119.914 -0.043 0.000 2.406 38 V HA 0.076 4.197 4.120 0.002 0.000 0.272 38 V C 0.504 176.606 176.094 0.014 0.000 1.043 38 V CA -0.437 61.831 62.300 -0.054 0.000 0.915 38 V CB 1.417 33.126 31.823 -0.189 0.000 0.988 38 V HN 0.065 nan 8.190 nan 0.000 0.466 39 E N 2.885 123.117 120.200 0.053 0.000 2.324 39 E HA 0.213 4.564 4.350 0.002 0.000 0.271 39 E C 1.059 177.694 176.600 0.059 0.000 1.028 39 E CA 0.308 56.736 56.400 0.046 0.000 0.890 39 E CB 1.772 31.502 29.700 0.050 0.000 1.004 39 E HN 0.773 nan 8.360 nan 0.000 0.431 40 A N 4.382 127.226 122.820 0.040 0.000 1.908 40 A HA -0.208 4.113 4.320 0.002 0.000 0.218 40 A C 0.644 178.282 177.584 0.089 0.000 1.181 40 A CA 1.323 53.398 52.037 0.064 0.000 0.627 40 A CB -0.414 18.575 19.000 -0.020 0.000 0.818 40 A HN 0.886 nan 8.150 nan 0.000 0.445 41 E N -0.707 119.526 120.200 0.056 0.000 2.238 41 E HA -0.156 4.195 4.350 0.002 0.000 0.219 41 E C -2.158 174.485 176.600 0.071 0.000 1.275 41 E CA 0.287 56.720 56.400 0.055 0.000 0.714 41 E CB -1.711 28.023 29.700 0.057 0.000 1.154 41 E HN 0.645 nan 8.360 nan 0.000 0.363 42 P HA -0.035 nan 4.420 nan 0.000 0.268 42 P C -0.029 177.307 177.300 0.059 0.000 1.205 42 P CA 0.460 63.617 63.100 0.096 0.000 0.771 42 P CB 1.161 32.911 31.700 0.083 0.000 0.858 43 T N 0.392 114.981 114.554 0.058 0.000 2.908 43 T HA 0.673 5.024 4.350 0.002 0.000 0.290 43 T C -0.962 173.755 174.700 0.028 0.000 1.034 43 T CA -0.852 61.269 62.100 0.033 0.000 1.010 43 T CB 1.390 70.283 68.868 0.042 0.000 1.068 43 T HN 0.208 nan 8.240 nan 0.000 0.481 44 L N 1.208 122.439 121.223 0.013 0.000 2.470 44 L HA 0.589 4.930 4.340 0.002 0.000 0.268 44 L C -0.924 176.022 176.870 0.127 0.000 0.964 44 L CA -0.360 54.497 54.840 0.027 0.000 0.839 44 L CB 2.053 44.011 42.059 -0.167 0.000 1.276 44 L HN 0.918 nan 8.230 nan 0.000 0.403 45 E N 1.922 122.276 120.200 0.256 0.000 2.238 45 E HA 0.532 4.883 4.350 0.002 0.000 0.267 45 E C -0.892 175.979 176.600 0.452 0.000 0.887 45 E CA -0.833 55.743 56.400 0.294 0.000 0.769 45 E CB 1.938 31.775 29.700 0.229 0.000 1.187 45 E HN 0.491 nan 8.360 nan 0.000 0.416 46 S N 1.432 117.341 115.700 0.348 0.000 2.576 46 S HA 0.169 4.640 4.470 0.002 0.000 0.276 46 S C -1.051 173.675 174.600 0.209 0.000 1.339 46 S CA -0.083 58.222 58.200 0.175 0.000 1.039 46 S CB 0.193 63.443 63.200 0.084 0.000 0.902 46 S HN 0.386 nan 8.310 nan 0.000 0.516 47 Y N 1.578 121.861 120.300 -0.029 0.000 2.386 47 Y HA 0.259 4.809 4.550 0.001 0.000 0.334 47 Y C -0.911 174.991 175.900 0.004 0.000 1.002 47 Y CA -1.048 57.087 58.100 0.059 0.000 1.068 47 Y CB 1.046 39.616 38.460 0.183 0.000 1.203 47 Y HN 0.544 nan 8.280 nan 0.000 0.443 48 D N 5.033 125.181 120.400 -0.420 0.000 2.351 48 D HA 0.112 4.753 4.640 0.002 0.000 0.251 48 D C -1.391 174.782 176.300 -0.211 0.000 1.137 48 D CA 0.790 54.632 54.000 -0.264 0.000 0.879 48 D CB 1.096 41.751 40.800 -0.243 0.000 1.181 48 D HN 0.568 nan 8.370 nan 0.000 0.448 49 Y N 2.860 123.061 120.300 -0.165 0.000 2.401 49 Y HA 0.202 4.753 4.550 0.001 0.000 0.330 49 Y C -2.284 173.578 175.900 -0.063 0.000 1.071 49 Y CA -1.970 56.075 58.100 -0.091 0.000 1.049 49 Y CB 2.048 40.488 38.460 -0.033 0.000 1.239 49 Y HN 0.168 nan 8.280 nan 0.000 0.437 50 P HA 0.064 nan 4.420 nan 0.000 0.245 50 P C -0.885 176.404 177.300 -0.019 0.000 1.670 50 P CA 0.722 63.703 63.100 -0.198 0.000 1.146 50 P CB 0.254 31.784 31.700 -0.283 0.000 1.954 51 V N 1.953 121.952 119.914 0.143 0.000 3.049 51 V HA 0.445 4.566 4.120 0.002 0.000 0.309 51 V C -0.919 175.218 176.094 0.071 0.000 1.148 51 V CA -1.099 61.301 62.300 0.167 0.000 0.990 51 V CB 3.109 35.108 31.823 0.294 0.000 1.039 51 V HN 0.266 nan 8.190 nan 0.000 0.430 52 K N 3.727 124.150 120.400 0.038 0.000 2.206 52 K HA 0.640 4.961 4.320 0.002 0.000 0.264 52 K C 0.577 177.178 176.600 0.001 0.000 0.967 52 K CA 0.377 56.670 56.287 0.011 0.000 0.844 52 K CB 1.320 33.821 32.500 0.001 0.000 1.099 52 K HN 1.694 nan 8.250 nan 0.000 0.441 53 G N 1.500 110.297 108.800 -0.005 0.000 2.143 53 G HA2 -0.192 3.769 3.960 0.002 0.000 0.249 53 G HA3 -0.192 3.769 3.960 0.002 0.000 0.249 53 G C -0.580 174.304 174.900 -0.027 0.000 0.981 53 G CA 0.161 45.253 45.100 -0.014 0.000 0.665 53 G HN 0.499 nan 8.290 nan 0.000 0.528 54 V N -0.025 119.872 119.914 -0.027 0.000 2.808 54 V HA 0.535 4.656 4.120 0.002 0.000 0.308 54 V C -0.113 175.943 176.094 -0.063 0.000 1.099 54 V CA -1.154 61.116 62.300 -0.051 0.000 0.920 54 V CB 2.100 33.887 31.823 -0.059 0.000 1.014 54 V HN 0.253 nan 8.190 nan 0.000 0.425 55 K N 2.818 123.171 120.400 -0.079 0.000 2.185 55 K HA 0.757 5.078 4.320 0.002 0.000 0.269 55 K C -1.157 175.291 176.600 -0.254 0.000 0.987 55 K CA -0.553 55.642 56.287 -0.155 0.000 0.865 55 K CB 2.190 34.656 32.500 -0.057 0.000 1.090 55 K HN 0.448 nan 8.250 nan 0.000 0.450 56 V N 4.061 123.756 119.914 -0.366 0.000 2.581 56 V HA 0.468 4.589 4.120 0.002 0.000 0.303 56 V C -0.967 174.915 176.094 -0.353 0.000 1.041 56 V CA -0.785 61.380 62.300 -0.224 0.000 0.907 56 V CB 0.740 32.535 31.823 -0.047 0.000 0.994 56 V HN 0.628 nan 8.190 nan 0.000 0.442 57 Y N 1.978 122.442 120.300 0.273 0.000 2.609 57 Y HA 0.754 5.304 4.550 0.001 0.000 0.342 57 Y C -0.127 176.008 175.900 0.391 0.000 1.058 57 Y CA -1.200 57.102 58.100 0.336 0.000 1.055 57 Y CB 1.740 40.384 38.460 0.306 0.000 1.292 57 Y HN 0.488 nan 8.280 nan 0.000 0.476 58 R N 1.856 122.631 120.500 0.457 0.000 2.265 58 R HA 0.601 4.942 4.340 0.002 0.000 0.328 58 R C -2.076 174.357 176.300 0.221 0.000 0.969 58 R CA -0.589 55.631 56.100 0.199 0.000 0.832 58 R CB 0.616 30.969 30.300 0.087 0.000 1.139 58 R HN 0.635 nan 8.270 nan 0.000 0.457 59 L N 3.971 125.330 121.223 0.227 0.000 2.322 59 L HA 0.715 5.056 4.340 0.002 0.000 0.281 59 L C -0.829 176.113 176.870 0.119 0.000 1.014 59 L CA 0.153 55.090 54.840 0.161 0.000 0.815 59 L CB 1.944 44.047 42.059 0.072 0.000 1.247 59 L HN 0.881 nan 8.230 nan 0.000 0.421 60 T N 1.670 116.270 114.554 0.075 0.000 2.906 60 T HA 0.826 5.177 4.350 0.002 0.000 0.295 60 T C -0.908 173.851 174.700 0.098 0.000 1.075 60 T CA -0.477 61.629 62.100 0.010 0.000 1.005 60 T CB 1.641 70.502 68.868 -0.012 0.000 1.136 60 T HN 0.764 nan 8.240 nan 0.000 0.498 61 Y N -1.351 118.949 120.300 -0.000 0.000 2.677 61 Y HA 0.666 5.216 4.550 0.001 0.000 0.334 61 Y C -1.189 174.720 175.900 0.015 0.000 1.196 61 Y CA -1.496 56.597 58.100 -0.011 0.000 1.059 61 Y CB 0.930 39.357 38.460 -0.056 0.000 1.315 61 Y HN 0.546 nan 8.280 nan 0.000 0.455 62 Q N 1.817 121.762 119.800 0.242 0.000 2.235 62 Q HA 0.608 4.949 4.340 0.002 0.000 0.250 62 Q C -0.695 175.441 176.000 0.228 0.000 0.909 62 Q CA -0.283 55.612 55.803 0.153 0.000 0.910 62 Q CB 2.042 30.857 28.738 0.129 0.000 1.223 62 Q HN 0.846 nan 8.270 nan 0.000 0.432 63 S N 0.927 116.708 115.700 0.136 0.000 2.911 63 S HA 0.522 4.993 4.470 0.002 0.000 0.319 63 S C -0.939 173.708 174.600 0.077 0.000 1.154 63 S CA -0.689 57.612 58.200 0.168 0.000 0.857 63 S CB 0.411 63.757 63.200 0.244 0.000 1.279 63 S HN 0.471 nan 8.310 nan 0.000 0.593 64 F N 2.289 122.226 119.950 -0.021 0.000 2.594 64 F HA 0.306 4.834 4.527 0.002 0.000 0.384 64 F C 1.572 177.321 175.800 -0.085 0.000 1.060 64 F CA 1.780 59.742 58.000 -0.063 0.000 1.278 64 F CB -0.221 38.771 39.000 -0.014 0.000 0.977 64 F HN 0.923 nan 8.300 nan 0.000 0.576 65 G N 5.275 113.541 108.800 -0.890 0.000 2.187 65 G HA2 -0.365 3.596 3.960 0.002 0.000 0.261 65 G HA3 -0.365 3.596 3.960 0.002 0.000 0.261 65 G C 0.304 175.076 174.900 -0.214 0.000 1.000 65 G CA 0.416 45.145 45.100 -0.619 0.000 0.718 65 G HN 1.507 nan 8.290 nan 0.000 0.519 66 H N -1.633 117.358 119.070 -0.132 0.000 2.839 66 H HA -0.164 4.394 4.556 0.003 0.000 0.298 66 H C 0.652 175.955 175.328 -0.042 0.000 1.224 66 H CA 1.178 57.190 56.048 -0.061 0.000 1.144 66 H CB -1.895 27.827 29.762 -0.065 0.000 1.372 66 H HN 0.604 nan 8.280 nan 0.000 0.408 67 S N 0.657 116.370 115.700 0.022 0.000 2.537 67 S HA 0.252 4.723 4.470 0.002 0.000 0.275 67 S C 0.837 175.431 174.600 -0.009 0.000 1.272 67 S CA -0.739 57.469 58.200 0.014 0.000 1.050 67 S CB 2.214 65.421 63.200 0.012 0.000 0.961 67 S HN 0.301 nan 8.310 nan 0.000 0.496 68 K N 3.937 124.320 120.400 -0.027 0.000 2.273 68 K HA 0.224 4.545 4.320 0.002 0.000 0.287 68 K C -0.671 175.841 176.600 -0.147 0.000 1.089 68 K CA -0.391 55.852 56.287 -0.073 0.000 0.909 68 K CB 0.050 32.525 32.500 -0.041 0.000 1.123 68 K HN 0.401 nan 8.250 nan 0.000 0.473 69 I N 4.630 125.012 120.570 -0.313 0.000 2.396 69 I HA 0.198 4.369 4.170 0.002 0.000 0.292 69 I C 0.500 176.386 176.117 -0.386 0.000 0.999 69 I CA -0.264 60.795 61.300 -0.402 0.000 1.310 69 I CB 1.056 38.657 38.000 -0.666 0.000 1.404 69 I HN 0.767 nan 8.210 nan 0.000 0.496 70 E N 4.006 124.110 120.200 -0.160 0.000 2.445 70 E HA 0.906 5.257 4.350 0.002 0.000 0.273 70 E C -0.639 175.986 176.600 0.041 0.000 0.961 70 E CA -1.154 55.221 56.400 -0.042 0.000 0.807 70 E CB 2.751 32.392 29.700 -0.097 0.000 1.362 70 E HN 0.698 nan 8.360 nan 0.000 0.453 71 G N -0.160 108.673 108.800 0.054 0.000 2.340 71 G HA2 0.311 4.272 3.960 0.002 0.000 0.298 71 G HA3 0.311 4.272 3.960 0.002 0.000 0.298 71 G C -1.708 173.194 174.900 0.004 0.000 1.498 71 G CA -1.136 43.899 45.100 -0.108 0.000 0.847 71 G HN 0.326 nan 8.290 nan 0.000 0.594 72 F N 0.198 120.196 119.950 0.079 0.000 2.389 72 F HA 0.580 5.108 4.527 0.002 0.000 0.337 72 F C 0.044 176.084 175.800 0.399 0.000 1.112 72 F CA -0.157 57.931 58.000 0.147 0.000 1.192 72 F CB 1.417 40.398 39.000 -0.033 0.000 1.185 72 F HN 0.476 nan 8.300 nan 0.000 0.552 73 Y N 2.657 123.274 120.300 0.527 0.000 2.329 73 Y HA 0.679 5.230 4.550 0.001 0.000 0.328 73 Y C -1.073 175.067 175.900 0.400 0.000 0.992 73 Y CA -1.468 56.927 58.100 0.492 0.000 1.151 73 Y CB 0.910 39.660 38.460 0.483 0.000 1.150 73 Y HN 0.631 nan 8.280 nan 0.000 0.450 74 A N 5.383 128.176 122.820 -0.045 0.000 2.330 74 A HA 0.870 5.191 4.320 0.002 0.000 0.327 74 A C -1.686 175.704 177.584 -0.324 0.000 1.155 74 A CA -0.642 51.301 52.037 -0.156 0.000 0.803 74 A CB 1.200 20.157 19.000 -0.071 0.000 1.208 74 A HN 0.548 nan 8.150 nan 0.000 0.477 75 V N 3.024 122.787 119.914 -0.251 0.000 2.709 75 V HA 0.403 4.524 4.120 0.002 0.000 0.308 75 V C -2.598 173.389 176.094 -0.179 0.000 1.062 75 V CA -1.913 60.253 62.300 -0.223 0.000 0.901 75 V CB 2.057 33.793 31.823 -0.145 0.000 1.003 75 V HN 0.775 nan 8.190 nan 0.000 0.425 76 P HA 0.066 nan 4.420 nan 0.000 0.264 76 P C -0.667 176.526 177.300 -0.179 0.000 1.193 76 P CA 0.058 62.986 63.100 -0.287 0.000 0.763 76 P CB 0.312 31.715 31.700 -0.495 0.000 0.810 77 D N 4.210 124.571 120.400 -0.065 0.000 2.508 77 D HA 0.089 4.730 4.640 0.002 0.000 0.224 77 D C -0.412 175.915 176.300 0.044 0.000 1.171 77 D CA 0.220 54.224 54.000 0.007 0.000 1.006 77 D CB -0.416 40.386 40.800 0.003 0.000 1.073 77 D HN 0.335 nan 8.370 nan 0.000 0.513 78 Q N 0.112 119.981 119.800 0.114 0.000 2.903 78 Q HA 0.171 4.512 4.340 0.002 0.000 0.277 78 Q C -1.025 175.106 176.000 0.218 0.000 0.933 78 Q CA -1.164 54.722 55.803 0.139 0.000 0.822 78 Q CB -0.334 28.475 28.738 0.118 0.000 1.693 78 Q HN 0.178 nan 8.270 nan 0.000 0.447 79 T N -0.317 114.300 114.554 0.104 0.000 2.905 79 T HA 0.405 4.756 4.350 0.002 0.000 0.299 79 T C 0.680 175.308 174.700 -0.120 0.000 1.024 79 T CA 0.527 62.640 62.100 0.021 0.000 1.151 79 T CB 0.520 69.388 68.868 -0.001 0.000 0.987 79 T HN 0.770 nan 8.240 nan 0.000 0.535 80 G N 3.266 111.855 108.800 -0.351 0.000 2.849 80 G HA2 0.642 4.603 3.960 0.002 0.000 0.174 80 G HA3 0.642 4.603 3.960 0.002 0.000 0.174 80 G C -2.267 172.456 174.900 -0.295 0.000 1.370 80 G CA -1.368 43.293 45.100 -0.732 0.000 1.040 80 G HN 0.706 nan 8.290 nan 0.000 0.582 81 P HA 0.255 nan 4.420 nan 0.000 0.269 81 P C -0.757 176.378 177.300 -0.276 0.000 1.209 81 P CA 0.155 63.118 63.100 -0.228 0.000 0.776 81 P CB 0.468 32.126 31.700 -0.069 0.000 0.876 82 H N 1.715 120.822 119.070 0.062 0.000 2.529 82 H HA 0.330 4.886 4.556 0.002 0.000 0.348 82 H C -2.174 173.202 175.328 0.081 0.000 1.152 82 H CA -2.097 53.983 56.048 0.055 0.000 1.202 82 H CB 1.030 30.833 29.762 0.067 0.000 1.562 82 H HN 0.332 nan 8.280 nan 0.000 0.515 83 P HA 0.265 nan 4.420 nan 0.000 0.274 83 P C -0.847 176.626 177.300 0.288 0.000 1.237 83 P CA -0.352 62.872 63.100 0.207 0.000 0.793 83 P CB 1.089 32.909 31.700 0.201 0.000 0.977 84 A N 2.213 125.176 122.820 0.239 0.000 2.423 84 A HA 0.796 5.117 4.320 0.002 0.000 0.304 84 A C -1.099 176.541 177.584 0.093 0.000 1.104 84 A CA -0.824 51.341 52.037 0.213 0.000 0.757 84 A CB 1.144 20.245 19.000 0.169 0.000 1.313 84 A HN 0.477 nan 8.150 nan 0.000 0.423 85 L N 1.163 122.401 121.223 0.026 0.000 2.410 85 L HA 0.543 4.884 4.340 0.002 0.000 0.270 85 L C -1.144 175.633 176.870 -0.155 0.000 0.983 85 L CA -0.950 53.782 54.840 -0.180 0.000 0.822 85 L CB 2.262 44.037 42.059 -0.473 0.000 1.285 85 L HN 0.423 nan 8.230 nan 0.000 0.409 86 V N 3.217 122.988 119.914 -0.238 0.000 2.328 86 V HA 0.412 4.533 4.120 0.002 0.000 0.278 86 V C 0.053 175.759 176.094 -0.646 0.000 1.021 86 V CA -0.532 61.566 62.300 -0.338 0.000 0.838 86 V CB 1.451 33.092 31.823 -0.303 0.000 0.999 86 V HN 0.676 nan 8.190 nan 0.000 0.447 87 R N 4.730 124.860 120.500 -0.618 0.000 2.294 87 R HA 0.567 4.908 4.340 0.002 0.000 0.319 87 R C -1.539 174.403 176.300 -0.596 0.000 0.984 87 R CA -0.395 55.382 56.100 -0.538 0.000 0.861 87 R CB 0.824 30.936 30.300 -0.313 0.000 1.104 87 R HN 0.512 nan 8.270 nan 0.000 0.451 88 F N 3.912 123.813 119.950 -0.081 0.000 2.458 88 F HA 0.270 4.798 4.527 0.001 0.000 0.336 88 F C 0.550 176.334 175.800 -0.026 0.000 1.114 88 F CA -0.912 57.031 58.000 -0.096 0.000 0.987 88 F CB 1.214 40.151 39.000 -0.104 0.000 1.130 88 F HN 0.680 nan 8.300 nan 0.000 0.458 89 H N 0.464 119.650 119.070 0.194 0.000 2.509 89 H HA 0.702 5.259 4.556 0.002 0.000 0.359 89 H C 0.328 175.765 175.328 0.182 0.000 1.253 89 H CA -0.933 55.209 56.048 0.157 0.000 1.373 89 H CB 0.287 30.115 29.762 0.110 0.000 1.555 89 H HN 0.693 nan 8.280 nan 0.000 0.586 90 G N -0.870 108.186 108.800 0.428 0.000 2.599 90 G HA2 0.131 4.092 3.960 0.002 0.000 0.264 90 G HA3 0.131 4.092 3.960 0.002 0.000 0.264 90 G C -1.120 174.031 174.900 0.418 0.000 1.200 90 G CA -0.785 44.535 45.100 0.366 0.000 0.896 90 G HN 0.740 nan 8.290 nan 0.000 0.536 91 Y N 0.939 121.348 120.300 0.182 0.000 2.770 91 Y HA -0.037 4.514 4.550 0.002 0.000 0.342 91 Y C 1.344 177.347 175.900 0.171 0.000 1.221 91 Y CA 0.963 59.152 58.100 0.148 0.000 1.560 91 Y CB 0.000 38.478 38.460 0.030 0.000 1.213 91 Y HN 0.830 nan 8.280 nan 0.000 0.525 92 N N 2.906 121.475 118.700 -0.218 0.000 2.708 92 N HA -0.264 4.477 4.740 0.002 0.000 0.249 92 N C -0.519 175.012 175.510 0.036 0.000 1.097 92 N CA 1.153 54.138 53.050 -0.110 0.000 0.710 92 N CB -1.122 37.365 38.487 -0.000 0.000 1.032 92 N HN 0.708 nan 8.380 nan 0.000 0.551 93 A N -1.190 121.691 122.820 0.102 0.000 2.594 93 A HA 0.422 4.743 4.320 0.002 0.000 0.287 93 A C 0.487 178.161 177.584 0.150 0.000 1.227 93 A CA 0.324 52.484 52.037 0.206 0.000 0.952 93 A CB 0.334 19.502 19.000 0.280 0.000 1.161 93 A HN 0.390 nan 8.150 nan 0.000 0.524 94 S N 0.187 115.792 115.700 -0.160 0.000 2.438 94 S HA 0.639 5.110 4.470 0.002 0.000 0.293 94 S C -1.320 173.211 174.600 -0.114 0.000 1.141 94 S CA -0.212 57.843 58.200 -0.242 0.000 1.080 94 S CB 0.070 62.806 63.200 -0.773 0.000 0.978 94 S HN 0.287 nan 8.310 nan 0.000 0.479 95 Y N 2.659 122.925 120.300 -0.057 0.000 2.341 95 Y HA 0.295 4.846 4.550 0.002 0.000 0.338 95 Y C 0.508 176.420 175.900 0.020 0.000 0.965 95 Y CA -0.913 57.186 58.100 -0.002 0.000 1.108 95 Y CB 1.214 39.694 38.460 0.033 0.000 1.180 95 Y HN 0.686 nan 8.280 nan 0.000 0.458 96 D N 2.776 123.260 120.400 0.139 0.000 2.701 96 D HA -0.191 4.450 4.640 0.002 0.000 0.235 96 D C 1.352 177.766 176.300 0.191 0.000 1.155 96 D CA 1.881 55.969 54.000 0.147 0.000 0.649 96 D CB -1.002 39.881 40.800 0.139 0.000 1.050 96 D HN 1.084 nan 8.370 nan 0.000 0.425 97 G N -1.175 107.703 108.800 0.129 0.000 2.180 97 G HA2 -0.132 3.829 3.960 0.002 0.000 0.263 97 G HA3 -0.132 3.829 3.960 0.002 0.000 0.263 97 G C 1.154 176.168 174.900 0.190 0.000 0.989 97 G CA 0.965 46.162 45.100 0.161 0.000 0.692 97 G HN 1.622 nan 8.290 nan 0.000 0.526 98 G N -0.550 108.325 108.800 0.125 0.000 2.321 98 G HA2 -0.307 3.654 3.960 0.002 0.000 0.287 98 G HA3 -0.307 3.654 3.960 0.002 0.000 0.287 98 G C 1.198 176.130 174.900 0.053 0.000 1.018 98 G CA 0.942 46.106 45.100 0.106 0.000 0.855 98 G HN 1.616 nan 8.290 nan 0.000 0.507 99 I N -0.872 119.655 120.570 -0.071 0.000 2.248 99 I HA -0.253 3.918 4.170 0.002 0.000 0.248 99 I C 2.523 178.460 176.117 -0.301 0.000 1.107 99 I CA 1.946 63.043 61.300 -0.339 0.000 1.373 99 I CB -0.090 37.417 38.000 -0.823 0.000 1.055 99 I HN 0.442 nan 8.210 nan 0.000 0.418 100 H N 1.012 120.075 119.070 -0.012 0.000 2.352 100 H HA -0.172 4.386 4.556 0.002 0.000 0.299 100 H C 1.863 177.173 175.328 -0.030 0.000 1.097 100 H CA 1.814 57.870 56.048 0.014 0.000 1.311 100 H CB -0.617 29.192 29.762 0.078 0.000 1.377 100 H HN 0.488 nan 8.280 nan 0.000 0.504 101 D N 0.775 121.246 120.400 0.119 0.000 2.117 101 D HA -0.117 4.524 4.640 0.002 0.000 0.197 101 D C 2.328 178.724 176.300 0.160 0.000 0.987 101 D CA 0.543 54.599 54.000 0.093 0.000 0.829 101 D CB -0.006 40.889 40.800 0.159 0.000 0.961 101 D HN 0.228 nan 8.370 nan 0.000 0.460 102 I N 1.249 121.913 120.570 0.156 0.000 2.163 102 I HA -0.200 3.971 4.170 0.002 0.000 0.243 102 I C 2.694 178.869 176.117 0.097 0.000 1.085 102 I CA 0.752 62.160 61.300 0.181 0.000 1.347 102 I CB -1.325 36.736 38.000 0.103 0.000 1.044 102 I HN -0.086 nan 8.210 nan 0.000 0.408 103 V N 1.616 121.473 119.914 -0.095 0.000 2.343 103 V HA -0.266 3.855 4.120 0.002 0.000 0.247 103 V C 2.287 178.369 176.094 -0.019 0.000 1.051 103 V CA 1.828 64.026 62.300 -0.171 0.000 1.036 103 V CB -0.886 30.637 31.823 -0.501 0.000 0.654 103 V HN 0.403 nan 8.190 nan 0.000 0.451 104 N N -0.882 117.819 118.700 0.001 0.000 2.166 104 N HA -0.182 4.559 4.740 0.002 0.000 0.186 104 N C 1.505 177.089 175.510 0.124 0.000 1.019 104 N CA 1.499 54.557 53.050 0.013 0.000 0.856 104 N CB -0.438 37.993 38.487 -0.094 0.000 0.993 104 N HN 0.632 nan 8.380 nan 0.000 0.426 105 W N 1.413 122.796 121.300 0.139 0.000 2.363 105 W HA -0.036 4.625 4.660 0.001 0.000 0.296 105 W C 2.418 179.086 176.519 0.249 0.000 1.212 105 W CA 1.097 58.545 57.345 0.171 0.000 1.260 105 W CB -0.201 29.297 29.460 0.063 0.000 1.131 105 W HN 0.059 nan 8.180 nan 0.000 0.530 106 A N 0.017 123.042 122.820 0.342 0.000 1.873 106 A HA -0.176 4.145 4.320 0.002 0.000 0.215 106 A C 1.875 179.528 177.584 0.115 0.000 1.186 106 A CA 1.301 53.444 52.037 0.177 0.000 0.616 106 A CB -1.061 17.963 19.000 0.040 0.000 0.823 106 A HN 0.277 nan 8.150 nan 0.000 0.442 107 L N -0.999 120.276 121.223 0.086 0.000 2.261 107 L HA -0.179 4.162 4.340 0.002 0.000 0.216 107 L C 2.114 178.965 176.870 -0.031 0.000 1.114 107 L CA 0.891 55.729 54.840 -0.004 0.000 0.777 107 L CB -0.562 41.470 42.059 -0.046 0.000 0.910 107 L HN 0.508 nan 8.230 nan 0.000 0.440 108 H N -0.488 118.635 119.070 0.088 0.000 2.547 108 H HA 0.064 4.621 4.556 0.002 0.000 0.266 108 H C 1.575 176.904 175.328 0.002 0.000 0.988 108 H CA 0.882 57.003 56.048 0.121 0.000 1.147 108 H CB 0.646 30.592 29.762 0.307 0.000 1.365 108 H HN 0.471 nan 8.280 nan 0.000 0.589 109 G N 0.174 108.997 108.800 0.038 0.000 2.163 109 G HA2 -0.225 3.736 3.960 0.002 0.000 0.213 109 G HA3 -0.225 3.736 3.960 0.002 0.000 0.213 109 G C -0.584 174.156 174.900 -0.265 0.000 0.991 109 G CA -0.415 44.580 45.100 -0.175 0.000 0.653 109 G HN 0.297 nan 8.290 nan 0.000 0.518 110 Y N 0.726 121.112 120.300 0.143 0.000 2.360 110 Y HA 0.678 5.229 4.550 0.002 0.000 0.337 110 Y C 0.665 176.615 175.900 0.083 0.000 1.039 110 Y CA -0.475 57.703 58.100 0.129 0.000 1.109 110 Y CB 1.898 40.453 38.460 0.157 0.000 1.201 110 Y HN 0.405 nan 8.280 nan 0.000 0.458 111 A N 2.771 125.738 122.820 0.245 0.000 2.395 111 A HA 0.501 4.822 4.320 0.002 0.000 0.286 111 A C -0.225 177.541 177.584 0.302 0.000 1.193 111 A CA -0.179 51.976 52.037 0.197 0.000 0.852 111 A CB -0.529 18.666 19.000 0.325 0.000 1.118 111 A HN 0.709 nan 8.150 nan 0.000 0.524 112 T N 2.644 117.344 114.554 0.243 0.000 2.829 112 T HA 0.546 4.897 4.350 0.002 0.000 0.280 112 T C -1.007 173.982 174.700 0.482 0.000 0.999 112 T CA -0.127 62.142 62.100 0.281 0.000 0.983 112 T CB 0.872 69.855 68.868 0.193 0.000 0.968 112 T HN 0.485 nan 8.240 nan 0.000 0.446 113 F N 2.211 122.304 119.950 0.239 0.000 2.477 113 F HA 0.654 5.182 4.527 0.002 0.000 0.335 113 F C 0.092 175.915 175.800 0.039 0.000 1.130 113 F CA -1.123 57.016 58.000 0.232 0.000 0.948 113 F CB 1.235 40.312 39.000 0.129 0.000 1.154 113 F HN 0.644 nan 8.300 nan 0.000 0.439 114 G N 7.526 116.017 108.800 -0.515 0.000 2.607 114 G HA2 0.340 4.301 3.960 0.002 0.000 0.332 114 G HA3 0.340 4.301 3.960 0.002 0.000 0.332 114 G C -0.507 173.860 174.900 -0.889 0.000 1.046 114 G CA -0.725 44.057 45.100 -0.531 0.000 1.099 114 G HN 0.790 nan 8.290 nan 0.000 0.451 115 M N 3.466 122.471 119.600 -0.991 0.000 2.246 115 M HA 0.274 4.755 4.480 0.002 0.000 0.350 115 M C -0.503 175.728 176.300 -0.115 0.000 1.406 115 M CA -0.064 54.888 55.300 -0.581 0.000 1.089 115 M CB 0.354 32.922 32.600 -0.053 0.000 1.782 115 M HN 0.205 nan 8.290 nan 0.000 0.457 116 L N 6.196 127.394 121.223 -0.041 0.000 2.276 116 L HA 0.333 4.674 4.340 0.002 0.000 0.286 116 L C -0.433 176.498 176.870 0.102 0.000 1.061 116 L CA -0.962 53.952 54.840 0.123 0.000 0.807 116 L CB 1.085 43.150 42.059 0.010 0.000 1.177 116 L HN 0.453 nan 8.230 nan 0.000 0.429 117 V N 4.259 124.267 119.914 0.156 0.000 2.521 117 V HA 0.082 4.203 4.120 0.002 0.000 0.286 117 V C 0.822 176.879 176.094 -0.062 0.000 1.034 117 V CA -0.562 61.721 62.300 -0.028 0.000 1.045 117 V CB 0.376 32.106 31.823 -0.156 0.000 0.974 117 V HN 0.731 nan 8.190 nan 0.000 0.480 118 R N 4.232 124.676 120.500 -0.094 0.000 3.150 118 R HA -0.087 4.254 4.340 0.002 0.000 0.279 118 R C 1.519 177.794 176.300 -0.041 0.000 0.742 118 R CA 0.934 56.996 56.100 -0.062 0.000 1.080 118 R CB -0.756 29.486 30.300 -0.098 0.000 0.918 118 R HN 1.235 nan 8.270 nan 0.000 0.386 119 G N 1.968 110.775 108.800 0.011 0.000 2.257 119 G HA2 -0.388 3.573 3.960 0.002 0.000 0.267 119 G HA3 -0.388 3.573 3.960 0.002 0.000 0.267 119 G C 0.729 175.643 174.900 0.024 0.000 0.984 119 G CA 0.865 46.026 45.100 0.100 0.000 0.626 119 G HN 0.645 nan 8.290 nan 0.000 0.540 120 Q N -0.735 118.910 119.800 -0.259 0.000 1.865 120 Q HA 0.349 4.690 4.340 0.002 0.000 0.268 120 Q C 2.775 178.678 176.000 -0.161 0.000 0.961 120 Q CA 0.580 56.160 55.803 -0.371 0.000 0.870 120 Q CB -0.425 27.974 28.738 -0.565 0.000 0.929 120 Q HN 0.426 nan 8.270 nan 0.000 0.450 121 G N -0.443 108.263 108.800 -0.156 0.000 2.534 121 G HA2 0.271 4.232 3.960 0.002 0.000 0.217 121 G HA3 0.271 4.232 3.960 0.002 0.000 0.217 121 G C 0.384 175.217 174.900 -0.112 0.000 1.128 121 G CA 0.732 45.691 45.100 -0.236 0.000 0.784 121 G HN 0.520 nan 8.290 nan 0.000 0.542 122 G N -2.055 106.711 108.800 -0.056 0.000 2.344 122 G HA2 0.493 4.454 3.960 0.002 0.000 0.282 122 G HA3 0.493 4.454 3.960 0.002 0.000 0.282 122 G C -0.541 174.336 174.900 -0.038 0.000 1.281 122 G CA 0.240 45.307 45.100 -0.054 0.000 0.877 122 G HN 1.039 nan 8.290 nan 0.000 0.494 123 S N -1.218 114.451 115.700 -0.051 0.000 3.349 123 S HA -0.095 4.376 4.470 0.002 0.000 0.854 123 S C -0.101 174.484 174.600 -0.026 0.000 1.140 123 S CA 0.885 59.053 58.200 -0.053 0.000 1.044 123 S CB -0.277 62.888 63.200 -0.059 0.000 0.716 123 S HN 1.207 nan 8.310 nan 0.000 0.271 124 E N 0.783 120.967 120.200 -0.026 0.000 2.266 124 E HA 0.418 4.769 4.350 0.002 0.000 0.277 124 E C -0.993 175.615 176.600 0.013 0.000 1.018 124 E CA -0.593 55.807 56.400 0.001 0.000 0.840 124 E CB 0.924 30.622 29.700 -0.004 0.000 1.082 124 E HN 0.481 nan 8.360 nan 0.000 0.395 125 D N 2.870 123.295 120.400 0.042 0.000 2.440 125 D HA 0.099 4.740 4.640 0.002 0.000 0.239 125 D C 0.436 176.767 176.300 0.052 0.000 1.084 125 D CA -0.471 53.563 54.000 0.057 0.000 0.843 125 D CB 1.531 42.401 40.800 0.116 0.000 1.097 125 D HN 0.479 nan 8.370 nan 0.000 0.531 126 T N -0.343 114.231 114.554 0.032 0.000 3.081 126 T HA 0.065 4.416 4.350 0.002 0.000 0.250 126 T C 0.864 175.575 174.700 0.019 0.000 1.100 126 T CA -0.173 61.938 62.100 0.018 0.000 1.038 126 T CB -0.302 68.565 68.868 -0.001 0.000 0.962 126 T HN 0.296 nan 8.240 nan 0.000 0.516 127 S N 1.719 117.443 115.700 0.040 0.000 2.537 127 S HA 0.386 4.857 4.470 0.002 0.000 0.286 127 S C 0.280 174.913 174.600 0.054 0.000 1.299 127 S CA -0.868 57.363 58.200 0.053 0.000 1.067 127 S CB 0.470 63.725 63.200 0.091 0.000 0.864 127 S HN 0.220 nan 8.310 nan 0.000 0.494 128 V N 3.471 123.412 119.914 0.045 0.000 2.924 128 V HA 0.183 4.304 4.120 0.002 0.000 0.305 128 V C 0.856 176.983 176.094 0.055 0.000 1.073 128 V CA -0.246 62.081 62.300 0.045 0.000 1.098 128 V CB 1.191 33.036 31.823 0.036 0.000 1.000 128 V HN 1.029 nan 8.190 nan 0.000 0.484 129 T N 6.211 120.802 114.554 0.061 0.000 2.832 129 T HA 0.254 4.605 4.350 0.002 0.000 0.313 129 T C -1.460 173.288 174.700 0.080 0.000 1.035 129 T CA -0.677 61.470 62.100 0.079 0.000 0.950 129 T CB 1.200 70.136 68.868 0.113 0.000 0.984 129 T HN 0.614 nan 8.240 nan 0.000 0.486 130 P HA 0.006 nan 4.420 nan 0.000 0.214 130 P C 0.910 178.258 177.300 0.081 0.000 1.169 130 P CA 1.000 64.144 63.100 0.072 0.000 0.908 130 P CB 0.190 31.933 31.700 0.072 0.000 0.791 131 G N -2.855 106.012 108.800 0.112 0.000 2.815 131 G HA2 0.527 4.488 3.960 0.002 0.000 0.305 131 G HA3 0.527 4.488 3.960 0.002 0.000 0.305 131 G C -0.629 174.359 174.900 0.146 0.000 1.277 131 G CA -0.196 44.970 45.100 0.110 0.000 0.795 131 G HN 0.255 nan 8.290 nan 0.000 0.528 132 G N -1.143 107.723 108.800 0.111 0.000 2.544 132 G HA2 0.552 4.513 3.960 0.002 0.000 0.242 132 G HA3 0.552 4.513 3.960 0.002 0.000 0.242 132 G C -0.217 174.826 174.900 0.237 0.000 1.247 132 G CA 0.732 45.874 45.100 0.071 0.000 0.840 132 G HN 1.385 nan 8.290 nan 0.000 0.578 133 H N -1.880 117.280 119.070 0.150 0.000 2.981 133 H HA 0.711 5.268 4.556 0.002 0.000 0.327 133 H C -0.132 175.279 175.328 0.139 0.000 1.342 133 H CA -0.522 55.658 56.048 0.220 0.000 1.123 133 H CB 0.721 30.488 29.762 0.009 0.000 1.851 133 H HN 0.751 nan 8.280 nan 0.000 0.531 134 A N 1.140 124.149 122.820 0.314 0.000 2.366 134 A HA 0.348 4.669 4.320 0.002 0.000 0.249 134 A C 0.136 177.779 177.584 0.098 0.000 1.084 134 A CA -0.733 51.389 52.037 0.141 0.000 0.794 134 A CB 0.034 19.120 19.000 0.143 0.000 1.034 134 A HN 0.830 nan 8.150 nan 0.000 0.491 135 L N 1.573 122.793 121.223 -0.006 0.000 2.628 135 L HA 0.376 4.717 4.340 0.002 0.000 0.274 135 L C 0.795 177.641 176.870 -0.040 0.000 1.209 135 L CA 1.456 56.261 54.840 -0.058 0.000 0.930 135 L CB -0.608 41.413 42.059 -0.062 0.000 1.183 135 L HN 1.327 nan 8.230 nan 0.000 0.492 136 G N 4.281 112.988 108.800 -0.154 0.000 2.343 136 G HA2 -0.162 3.799 3.960 0.002 0.000 0.465 136 G HA3 -0.162 3.799 3.960 0.002 0.000 0.465 136 G C -0.348 174.351 174.900 -0.335 0.000 1.282 136 G CA -0.181 44.773 45.100 -0.243 0.000 0.996 136 G HN 0.635 nan 8.290 nan 0.000 0.521 137 W N -0.252 120.988 121.300 -0.101 0.000 2.872 137 W HA 0.132 4.793 4.660 0.001 0.000 0.266 137 W C 2.460 178.733 176.519 -0.410 0.000 1.276 137 W CA 0.569 57.581 57.345 -0.555 0.000 1.471 137 W CB -0.314 28.491 29.460 -1.092 0.000 1.071 137 W HN 0.365 nan 8.180 nan 0.000 0.619 138 M N 0.459 120.175 119.600 0.193 0.000 2.192 138 M HA -0.141 4.340 4.480 0.002 0.000 0.259 138 M C 1.602 177.964 176.300 0.103 0.000 1.071 138 M CA 2.037 57.462 55.300 0.208 0.000 1.082 138 M CB -1.984 30.723 32.600 0.177 0.000 1.373 138 M HN -0.022 nan 8.290 nan 0.000 0.408 139 T N -3.929 110.573 114.554 -0.086 0.000 3.132 139 T HA 0.192 4.543 4.350 0.002 0.000 0.274 139 T C 0.444 174.948 174.700 -0.326 0.000 1.011 139 T CA -0.470 61.489 62.100 -0.235 0.000 0.899 139 T CB 0.304 68.893 68.868 -0.464 0.000 1.089 139 T HN 0.207 nan 8.240 nan 0.000 0.543 140 K N 1.792 121.909 120.400 -0.471 0.000 2.402 140 K HA 0.380 4.701 4.320 0.002 0.000 0.285 140 K C 1.260 177.750 176.600 -0.184 0.000 1.054 140 K CA 0.859 56.781 56.287 -0.608 0.000 1.001 140 K CB -0.484 31.668 32.500 -0.579 0.000 0.946 140 K HN 0.433 nan 8.250 nan 0.000 0.473 141 G N 4.597 113.347 108.800 -0.082 0.000 2.225 141 G HA2 -0.273 3.688 3.960 0.002 0.000 0.267 141 G HA3 -0.273 3.688 3.960 0.002 0.000 0.267 141 G C 0.481 175.443 174.900 0.103 0.000 1.024 141 G CA 0.400 45.521 45.100 0.036 0.000 0.784 141 G HN 0.814 nan 8.290 nan 0.000 0.507 142 I N -0.527 120.054 120.570 0.019 0.000 2.916 142 I HA 0.066 4.237 4.170 0.002 0.000 0.267 142 I C 2.070 178.116 176.117 -0.119 0.000 1.263 142 I CA 0.648 61.882 61.300 -0.111 0.000 1.471 142 I CB 0.034 37.813 38.000 -0.368 0.000 1.089 142 I HN 0.352 nan 8.210 nan 0.000 0.468 143 L N -0.239 120.974 121.223 -0.017 0.000 2.627 143 L HA 0.105 4.446 4.340 0.002 0.000 0.233 143 L C 0.509 177.387 176.870 0.013 0.000 1.144 143 L CA 0.112 54.968 54.840 0.025 0.000 0.892 143 L CB -0.381 41.727 42.059 0.082 0.000 1.039 143 L HN 0.152 nan 8.230 nan 0.000 0.442 144 S N -0.445 115.254 115.700 -0.001 0.000 2.563 144 S HA 0.181 4.652 4.470 0.002 0.000 0.279 144 S C 0.654 175.243 174.600 -0.018 0.000 1.155 144 S CA -0.875 57.316 58.200 -0.014 0.000 0.928 144 S CB 1.237 64.445 63.200 0.013 0.000 1.107 144 S HN 0.355 nan 8.310 nan 0.000 0.462 145 K N 2.527 122.837 120.400 -0.150 0.000 2.280 145 K HA -0.071 4.250 4.320 0.002 0.000 0.202 145 K C 0.486 177.082 176.600 -0.006 0.000 1.047 145 K CA 1.550 57.683 56.287 -0.257 0.000 0.942 145 K CB -0.177 31.582 32.500 -1.236 0.000 0.739 145 K HN 0.487 nan 8.250 nan 0.000 0.457 146 D N 1.275 121.695 120.400 0.033 0.000 2.234 146 D HA -0.080 4.561 4.640 0.002 0.000 0.205 146 D C 1.742 178.150 176.300 0.179 0.000 0.962 146 D CA 1.821 55.922 54.000 0.168 0.000 0.855 146 D CB 0.208 41.077 40.800 0.114 0.000 0.951 146 D HN 0.548 nan 8.370 nan 0.000 0.500 147 T N -2.588 112.046 114.554 0.134 0.000 3.040 147 T HA -0.025 4.326 4.350 0.002 0.000 0.250 147 T C 0.746 175.515 174.700 0.116 0.000 1.058 147 T CA -0.523 61.651 62.100 0.124 0.000 0.988 147 T CB -0.357 68.565 68.868 0.089 0.000 0.993 147 T HN -0.103 nan 8.240 nan 0.000 0.519 148 Y N 2.355 122.624 120.300 -0.052 0.000 2.610 148 Y HA 0.162 4.713 4.550 0.002 0.000 0.332 148 Y C 1.377 177.145 175.900 -0.221 0.000 1.201 148 Y CA -1.866 56.118 58.100 -0.194 0.000 1.465 148 Y CB 0.163 38.379 38.460 -0.407 0.000 1.283 148 Y HN 0.211 nan 8.280 nan 0.000 0.563 149 Y N 5.033 124.728 120.300 -1.008 0.000 2.096 149 Y HA -0.389 4.162 4.550 0.001 0.000 0.278 149 Y C 1.340 176.708 175.900 -0.886 0.000 1.192 149 Y CA 2.384 59.951 58.100 -0.887 0.000 1.143 149 Y CB -0.701 37.189 38.460 -0.950 0.000 0.963 149 Y HN 0.747 nan 8.280 nan 0.000 0.505 150 Y N 0.162 119.775 120.300 -1.145 0.000 2.632 150 Y HA -0.023 4.528 4.550 0.002 0.000 0.301 150 Y C 2.563 178.129 175.900 -0.557 0.000 1.172 150 Y CA 0.981 58.588 58.100 -0.821 0.000 1.328 150 Y CB -0.476 37.584 38.460 -0.666 0.000 1.016 150 Y HN 0.141 nan 8.280 nan 0.000 0.529 151 R N -0.061 120.265 120.500 -0.291 0.000 2.066 151 R HA -0.105 4.236 4.340 0.002 0.000 0.232 151 R C 2.482 178.715 176.300 -0.112 0.000 1.131 151 R CA 1.406 57.588 56.100 0.137 0.000 0.955 151 R CB -0.684 29.689 30.300 0.122 0.000 0.851 151 R HN 0.422 nan 8.270 nan 0.000 0.432 152 G N 0.139 108.815 108.800 -0.207 0.000 2.404 152 G HA2 -0.198 3.763 3.960 0.002 0.000 0.215 152 G HA3 -0.198 3.763 3.960 0.002 0.000 0.215 152 G C 1.439 176.314 174.900 -0.041 0.000 1.174 152 G CA 0.870 45.922 45.100 -0.079 0.000 0.780 152 G HN 0.216 nan 8.290 nan 0.000 0.537 153 V N 0.166 119.979 119.914 -0.169 0.000 2.282 153 V HA -0.242 3.879 4.120 0.002 0.000 0.249 153 V C 2.499 178.707 176.094 0.190 0.000 1.057 153 V CA 1.641 63.906 62.300 -0.058 0.000 1.032 153 V CB -0.767 30.947 31.823 -0.183 0.000 0.645 153 V HN 0.368 nan 8.190 nan 0.000 0.447 154 Y N -0.026 120.308 120.300 0.058 0.000 2.165 154 Y HA -0.157 4.394 4.550 0.001 0.000 0.286 154 Y C 2.320 178.235 175.900 0.024 0.000 1.155 154 Y CA 0.951 59.082 58.100 0.052 0.000 1.164 154 Y CB -0.873 37.703 38.460 0.194 0.000 0.978 154 Y HN 0.168 nan 8.280 nan 0.000 0.513 155 L N -0.515 120.842 121.223 0.223 0.000 2.093 155 L HA -0.212 4.129 4.340 0.002 0.000 0.208 155 L C 1.958 178.919 176.870 0.152 0.000 1.085 155 L CA 1.263 56.181 54.840 0.130 0.000 0.755 155 L CB -0.499 41.572 42.059 0.022 0.000 0.904 155 L HN 0.129 nan 8.230 nan 0.000 0.435 156 D N 0.366 120.872 120.400 0.177 0.000 2.144 156 D HA -0.158 4.483 4.640 0.002 0.000 0.199 156 D C 2.235 178.715 176.300 0.300 0.000 0.984 156 D CA 1.476 55.632 54.000 0.260 0.000 0.834 156 D CB -0.003 40.916 40.800 0.199 0.000 0.955 156 D HN 0.324 nan 8.370 nan 0.000 0.465 157 A N 0.721 123.663 122.820 0.203 0.000 1.898 157 A HA -0.118 4.203 4.320 0.002 0.000 0.216 157 A C 2.551 180.242 177.584 0.178 0.000 1.181 157 A CA 1.098 53.275 52.037 0.234 0.000 0.620 157 A CB -0.706 18.209 19.000 -0.142 0.000 0.819 157 A HN 0.139 nan 8.150 nan 0.000 0.442 158 V N 0.159 120.119 119.914 0.076 0.000 2.295 158 V HA -0.228 3.893 4.120 0.002 0.000 0.246 158 V C 2.677 178.761 176.094 -0.016 0.000 1.049 158 V CA 2.320 64.631 62.300 0.019 0.000 1.024 158 V CB -0.796 31.027 31.823 0.000 0.000 0.648 158 V HN 0.635 nan 8.190 nan 0.000 0.447 159 R N 1.188 121.690 120.500 0.003 0.000 2.120 159 R HA -0.082 4.259 4.340 0.002 0.000 0.234 159 R C 2.064 178.136 176.300 -0.381 0.000 1.123 159 R CA 1.789 57.815 56.100 -0.123 0.000 0.975 159 R CB -0.967 29.343 30.300 0.018 0.000 0.866 159 R HN 0.457 nan 8.270 nan 0.000 0.446 160 A N 0.282 122.987 122.820 -0.192 0.000 1.933 160 A HA -0.080 4.241 4.320 0.002 0.000 0.218 160 A C 2.228 179.644 177.584 -0.280 0.000 1.175 160 A CA 1.441 53.335 52.037 -0.238 0.000 0.628 160 A CB -0.510 18.685 19.000 0.324 0.000 0.814 160 A HN 0.360 nan 8.150 nan 0.000 0.444 161 L N -0.711 120.424 121.223 -0.146 0.000 2.056 161 L HA -0.173 4.168 4.340 0.002 0.000 0.207 161 L C 2.562 179.284 176.870 -0.248 0.000 1.078 161 L CA 1.490 56.235 54.840 -0.158 0.000 0.749 161 L CB -0.547 41.470 42.059 -0.070 0.000 0.901 161 L HN 0.467 nan 8.230 nan 0.000 0.433 162 E N -0.468 119.582 120.200 -0.250 0.000 2.110 162 E HA -0.178 4.173 4.350 0.002 0.000 0.193 162 E C 2.250 178.633 176.600 -0.363 0.000 0.988 162 E CA 1.178 57.425 56.400 -0.254 0.000 0.804 162 E CB -0.074 29.505 29.700 -0.202 0.000 0.745 162 E HN 0.282 nan 8.360 nan 0.000 0.458 163 V N 1.533 121.136 119.914 -0.518 0.000 2.323 163 V HA -0.205 3.916 4.120 0.002 0.000 0.244 163 V C 2.222 177.705 176.094 -1.018 0.000 1.041 163 V CA 1.067 62.966 62.300 -0.668 0.000 1.025 163 V CB -0.256 31.076 31.823 -0.818 0.000 0.656 163 V HN 0.265 nan 8.190 nan 0.000 0.451 164 I N 0.385 120.369 120.570 -0.976 0.000 2.226 164 I HA -0.272 3.899 4.170 0.002 0.000 0.245 164 I C 2.596 178.278 176.117 -0.724 0.000 1.100 164 I CA 1.884 62.526 61.300 -1.096 0.000 1.374 164 I CB -1.232 36.433 38.000 -0.559 0.000 1.057 164 I HN 0.506 nan 8.210 nan 0.000 0.413 165 Q N 1.108 120.641 119.800 -0.446 0.000 2.297 165 Q HA -0.187 4.154 4.340 0.002 0.000 0.208 165 Q C 1.880 177.744 176.000 -0.227 0.000 0.981 165 Q CA 2.054 57.694 55.803 -0.271 0.000 0.876 165 Q CB -0.021 28.590 28.738 -0.212 0.000 0.921 165 Q HN 0.545 nan 8.270 nan 0.000 0.446 166 S N -0.719 114.812 115.700 -0.283 0.000 2.593 166 S HA 0.150 4.621 4.470 0.002 0.000 0.217 166 S C -0.038 174.606 174.600 0.074 0.000 0.966 166 S CA -0.712 57.417 58.200 -0.119 0.000 0.914 166 S CB 0.005 63.138 63.200 -0.112 0.000 0.776 166 S HN 0.170 nan 8.310 nan 0.000 0.523 167 F N 3.376 123.260 119.950 -0.110 0.000 2.399 167 F HA 0.394 4.922 4.527 0.002 0.000 0.342 167 F C -1.035 174.740 175.800 -0.040 0.000 1.106 167 F CA -3.032 54.921 58.000 -0.078 0.000 1.196 167 F CB 0.491 39.452 39.000 -0.066 0.000 1.163 167 F HN 0.016 nan 8.300 nan 0.000 0.547 168 P HA -0.168 nan 4.420 nan 0.000 0.217 168 P C 0.938 178.280 177.300 0.070 0.000 1.151 168 P CA 1.479 64.621 63.100 0.070 0.000 0.828 168 P CB 0.051 31.767 31.700 0.027 0.000 0.788 169 E N 0.442 120.710 120.200 0.112 0.000 2.516 169 E HA 0.002 4.353 4.350 0.002 0.000 0.199 169 E C 0.268 176.961 176.600 0.155 0.000 1.069 169 E CA 0.277 56.745 56.400 0.114 0.000 0.876 169 E CB -0.667 29.155 29.700 0.203 0.000 0.843 169 E HN 0.094 nan 8.360 nan 0.000 0.530 170 V N 2.572 122.593 119.914 0.178 0.000 2.394 170 V HA 0.088 4.209 4.120 0.002 0.000 0.282 170 V C -0.234 175.888 176.094 0.047 0.000 1.031 170 V CA -0.860 61.532 62.300 0.153 0.000 0.881 170 V CB 1.564 33.482 31.823 0.160 0.000 0.982 170 V HN 0.044 nan 8.190 nan 0.000 0.451 171 D N 4.556 124.979 120.400 0.038 0.000 2.422 171 D HA 0.048 4.689 4.640 0.002 0.000 0.227 171 D C 1.476 177.734 176.300 -0.070 0.000 1.190 171 D CA -0.317 53.678 54.000 -0.010 0.000 0.905 171 D CB 1.016 41.839 40.800 0.037 0.000 1.034 171 D HN 0.724 nan 8.370 nan 0.000 0.507 172 E N 3.516 123.596 120.200 -0.199 0.000 2.333 172 E HA -0.253 4.098 4.350 0.002 0.000 0.200 172 E C 0.240 176.666 176.600 -0.289 0.000 1.010 172 E CA 1.173 57.407 56.400 -0.276 0.000 0.841 172 E CB -0.352 29.130 29.700 -0.363 0.000 0.757 172 E HN 0.618 nan 8.360 nan 0.000 0.508 173 H N 0.619 119.691 119.070 0.005 0.000 2.539 173 H HA 0.315 4.872 4.556 0.002 0.000 0.269 173 H C 0.273 175.611 175.328 0.017 0.000 0.980 173 H CA 0.115 56.166 56.048 0.005 0.000 1.152 173 H CB 0.392 30.156 29.762 0.004 0.000 1.407 173 H HN 0.128 nan 8.280 nan 0.000 0.564 174 R N 0.795 121.352 120.500 0.095 0.000 2.638 174 R HA 0.363 4.704 4.340 0.002 0.000 0.261 174 R C -0.802 175.550 176.300 0.086 0.000 1.515 174 R CA -0.093 56.066 56.100 0.099 0.000 1.623 174 R CB 0.904 31.274 30.300 0.116 0.000 1.347 174 R HN 0.021 nan 8.270 nan 0.000 0.705 175 I N 0.336 120.933 120.570 0.046 0.000 2.404 175 I HA 0.523 4.694 4.170 0.002 0.000 0.293 175 I C 0.547 176.665 176.117 0.002 0.000 0.992 175 I CA -0.826 60.487 61.300 0.022 0.000 1.149 175 I CB 2.154 40.144 38.000 -0.017 0.000 1.315 175 I HN 0.272 nan 8.210 nan 0.000 0.446 176 G N 4.413 113.194 108.800 -0.032 0.000 2.498 176 G HA2 0.699 4.660 3.960 0.002 0.000 0.312 176 G HA3 0.699 4.660 3.960 0.002 0.000 0.312 176 G C -1.065 173.773 174.900 -0.104 0.000 1.230 176 G CA -0.559 44.505 45.100 -0.061 0.000 0.968 176 G HN 0.486 nan 8.290 nan 0.000 0.481 177 V N -0.648 119.228 119.914 -0.065 0.000 2.487 177 V HA 0.834 4.955 4.120 0.002 0.000 0.298 177 V C -0.116 175.944 176.094 -0.057 0.000 1.028 177 V CA -0.959 61.313 62.300 -0.046 0.000 0.860 177 V CB 0.705 32.600 31.823 0.121 0.000 0.991 177 V HN 0.931 nan 8.190 nan 0.000 0.427 178 I N 1.461 121.948 120.570 -0.138 0.000 2.934 178 I HA 1.125 5.296 4.170 0.002 0.000 0.306 178 I C 0.040 176.154 176.117 -0.005 0.000 1.110 178 I CA -0.807 60.426 61.300 -0.111 0.000 1.019 178 I CB 2.429 40.260 38.000 -0.282 0.000 1.227 178 I HN 1.064 nan 8.210 nan 0.000 0.434 179 G N 1.491 110.316 108.800 0.042 0.000 2.355 179 G HA2 0.543 4.504 3.960 0.002 0.000 0.296 179 G HA3 0.543 4.504 3.960 0.002 0.000 0.296 179 G C -1.534 173.388 174.900 0.036 0.000 1.507 179 G CA -0.280 44.879 45.100 0.098 0.000 0.823 179 G HN 1.034 nan 8.290 nan 0.000 0.569 180 G N -0.707 108.124 108.800 0.052 0.000 2.452 180 G HA2 0.875 4.836 3.960 0.002 0.000 0.324 180 G HA3 0.875 4.836 3.960 0.002 0.000 0.324 180 G C 0.702 175.666 174.900 0.106 0.000 1.214 180 G CA 1.345 46.403 45.100 -0.071 0.000 0.947 180 G HN 2.382 nan 8.290 nan 0.000 0.478 181 A N 1.213 124.129 122.820 0.160 0.000 5.150 181 A HA -0.370 3.951 4.320 0.002 0.000 0.324 181 A C 2.052 179.802 177.584 0.276 0.000 1.862 181 A CA 2.248 54.516 52.037 0.386 0.000 0.710 181 A CB -1.679 17.626 19.000 0.509 0.000 1.367 181 A HN 1.180 nan 8.150 nan 0.000 0.380 182 Q N -0.086 119.865 119.800 0.252 0.000 2.096 182 Q HA -0.049 4.292 4.340 0.002 0.000 0.204 182 Q C 2.059 178.149 176.000 0.150 0.000 0.982 182 Q CA 2.628 58.596 55.803 0.275 0.000 0.850 182 Q CB -0.719 28.217 28.738 0.330 0.000 0.901 182 Q HN 1.183 nan 8.270 nan 0.000 0.422 183 G N -0.334 108.557 108.800 0.150 0.000 2.422 183 G HA2 -0.187 3.774 3.960 0.002 0.000 0.218 183 G HA3 -0.187 3.774 3.960 0.002 0.000 0.218 183 G C 1.276 176.240 174.900 0.106 0.000 1.140 183 G CA 0.630 45.821 45.100 0.152 0.000 0.775 183 G HN 0.522 nan 8.290 nan 0.000 0.545 184 G N 0.889 109.729 108.800 0.067 0.000 2.403 184 G HA2 0.130 4.091 3.960 0.002 0.000 0.216 184 G HA3 0.130 4.091 3.960 0.002 0.000 0.216 184 G C 1.989 176.876 174.900 -0.023 0.000 1.154 184 G CA 1.344 46.453 45.100 0.015 0.000 0.784 184 G HN 0.574 nan 8.290 nan 0.000 0.538 185 A N 0.702 123.514 122.820 -0.014 0.000 1.898 185 A HA 0.139 4.460 4.320 0.002 0.000 0.216 185 A C 2.393 179.818 177.584 -0.266 0.000 1.181 185 A CA 1.044 53.033 52.037 -0.081 0.000 0.620 185 A CB -0.358 18.635 19.000 -0.012 0.000 0.819 185 A HN 0.333 nan 8.150 nan 0.000 0.442 186 L N -0.848 120.167 121.223 -0.346 0.000 2.093 186 L HA -0.178 4.163 4.340 0.002 0.000 0.208 186 L C 3.106 179.583 176.870 -0.655 0.000 1.085 186 L CA 1.017 55.428 54.840 -0.715 0.000 0.755 186 L CB -0.764 40.642 42.059 -1.089 0.000 0.904 186 L HN 0.456 nan 8.230 nan 0.000 0.435 187 A N 0.710 123.365 122.820 -0.275 0.000 1.883 187 A HA -0.204 4.117 4.320 0.002 0.000 0.217 187 A C 2.204 179.738 177.584 -0.082 0.000 1.186 187 A CA 1.671 53.715 52.037 0.012 0.000 0.624 187 A CB -0.644 18.421 19.000 0.108 0.000 0.822 187 A HN 0.341 nan 8.150 nan 0.000 0.444 188 I N -0.475 120.021 120.570 -0.124 0.000 2.252 188 I HA -0.237 3.934 4.170 0.002 0.000 0.245 188 I C 2.959 178.968 176.117 -0.180 0.000 1.102 188 I CA 0.929 62.161 61.300 -0.112 0.000 1.385 188 I CB -0.334 37.615 38.000 -0.085 0.000 1.064 188 I HN 0.369 nan 8.210 nan 0.000 0.414 189 A N 0.821 123.439 122.820 -0.336 0.000 1.902 189 A HA -0.161 4.160 4.320 0.002 0.000 0.217 189 A C 2.545 179.913 177.584 -0.361 0.000 1.181 189 A CA 1.839 53.591 52.037 -0.475 0.000 0.623 189 A CB -0.782 17.564 19.000 -1.090 0.000 0.818 189 A HN 0.424 nan 8.150 nan 0.000 0.443 190 A N -0.145 122.483 122.820 -0.320 0.000 1.902 190 A HA 0.168 4.489 4.320 0.002 0.000 0.217 190 A C 2.480 180.009 177.584 -0.091 0.000 1.181 190 A CA 2.029 53.962 52.037 -0.174 0.000 0.623 190 A CB -0.983 17.976 19.000 -0.068 0.000 0.818 190 A HN 1.085 nan 8.150 nan 0.000 0.443 191 A N -0.448 122.332 122.820 -0.067 0.000 2.019 191 A HA 0.224 4.545 4.320 0.002 0.000 0.219 191 A C 2.353 179.930 177.584 -0.012 0.000 1.164 191 A CA 1.851 53.872 52.037 -0.027 0.000 0.644 191 A CB -0.686 18.307 19.000 -0.012 0.000 0.805 191 A HN 0.993 nan 8.150 nan 0.000 0.449 192 A N -0.823 121.988 122.820 -0.015 0.000 2.021 192 A HA 0.268 4.589 4.320 0.002 0.000 0.216 192 A C 1.864 179.502 177.584 0.088 0.000 1.163 192 A CA 0.962 53.056 52.037 0.094 0.000 0.676 192 A CB -0.256 18.807 19.000 0.105 0.000 0.818 192 A HN 0.431 nan 8.150 nan 0.000 0.453 193 L N -1.078 120.118 121.223 -0.044 0.000 2.585 193 L HA 0.199 4.540 4.340 0.002 0.000 0.226 193 L C 0.789 177.606 176.870 -0.089 0.000 1.113 193 L CA 0.218 55.002 54.840 -0.092 0.000 0.876 193 L CB 0.388 42.338 42.059 -0.182 0.000 1.072 193 L HN 0.313 nan 8.230 nan 0.000 0.468 194 S N -0.553 115.106 115.700 -0.069 0.000 2.549 194 S HA 0.253 4.724 4.470 0.002 0.000 0.280 194 S C -0.159 174.411 174.600 -0.050 0.000 1.109 194 S CA -0.697 57.466 58.200 -0.062 0.000 0.905 194 S CB 1.501 64.669 63.200 -0.053 0.000 1.081 194 S HN 0.281 nan 8.310 nan 0.000 0.477 195 D N 3.525 123.894 120.400 -0.051 0.000 2.350 195 D HA 0.079 4.720 4.640 0.002 0.000 0.213 195 D C 1.595 177.879 176.300 -0.028 0.000 1.031 195 D CA 0.122 54.099 54.000 -0.038 0.000 0.861 195 D CB -0.223 40.552 40.800 -0.042 0.000 0.926 195 D HN 0.549 nan 8.370 nan 0.000 0.520 196 I N 1.158 121.706 120.570 -0.037 0.000 2.113 196 I HA -0.078 4.093 4.170 0.002 0.000 0.238 196 I C -1.065 175.037 176.117 -0.025 0.000 1.070 196 I CA 0.529 61.805 61.300 -0.040 0.000 1.332 196 I CB -1.644 36.318 38.000 -0.064 0.000 1.044 196 I HN 0.014 nan 8.210 nan 0.000 0.402 197 P HA -0.079 nan 4.420 nan 0.000 0.266 197 P C 0.055 177.354 177.300 -0.001 0.000 1.195 197 P CA 0.609 63.705 63.100 -0.008 0.000 0.768 197 P CB 0.983 32.684 31.700 0.002 0.000 0.838 198 K N 1.965 122.367 120.400 0.003 0.000 2.202 198 K HA 0.077 4.398 4.320 0.002 0.000 0.201 198 K C 0.630 177.213 176.600 -0.028 0.000 1.051 198 K CA 0.661 56.946 56.287 -0.003 0.000 0.977 198 K CB 0.310 32.818 32.500 0.013 0.000 0.792 198 K HN 0.461 nan 8.250 nan 0.000 0.469 199 V N -1.570 118.338 119.914 -0.010 0.000 3.130 199 V HA 0.655 4.776 4.120 0.002 0.000 0.310 199 V C -0.891 175.261 176.094 0.096 0.000 1.158 199 V CA -1.007 61.311 62.300 0.030 0.000 1.029 199 V CB 2.056 33.871 31.823 -0.012 0.000 1.057 199 V HN -0.220 nan 8.190 nan 0.000 0.436 200 V N 1.388 121.395 119.914 0.155 0.000 2.709 200 V HA 0.701 4.822 4.120 0.002 0.000 0.308 200 V C -0.735 175.367 176.094 0.014 0.000 1.062 200 V CA -0.472 61.871 62.300 0.072 0.000 0.901 200 V CB 1.988 33.830 31.823 0.031 0.000 1.003 200 V HN 0.847 nan 8.190 nan 0.000 0.425 201 V N 3.159 123.059 119.914 -0.023 0.000 2.483 201 V HA 0.869 4.990 4.120 0.002 0.000 0.297 201 V C -0.033 176.046 176.094 -0.026 0.000 1.027 201 V CA -0.432 61.819 62.300 -0.081 0.000 0.855 201 V CB 1.709 33.478 31.823 -0.090 0.000 0.995 201 V HN 1.041 nan 8.190 nan 0.000 0.424 202 A N 3.242 126.046 122.820 -0.026 0.000 2.375 202 A HA 0.749 5.070 4.320 0.002 0.000 0.291 202 A C -1.012 176.474 177.584 -0.164 0.000 1.160 202 A CA -0.660 51.342 52.037 -0.059 0.000 0.747 202 A CB 0.788 19.757 19.000 -0.051 0.000 1.170 202 A HN 0.774 nan 8.150 nan 0.000 0.458 203 D N 2.453 122.678 120.400 -0.292 0.000 2.317 203 D HA 0.388 5.029 4.640 0.002 0.000 0.252 203 D C -0.095 175.651 176.300 -0.923 0.000 1.174 203 D CA 0.440 53.971 54.000 -0.783 0.000 0.866 203 D CB -0.011 40.177 40.800 -1.020 0.000 1.127 203 D HN 0.568 nan 8.370 nan 0.000 0.467 204 Y N 0.041 120.269 120.300 -0.120 0.000 3.015 204 Y HA -0.210 4.341 4.550 0.002 0.000 0.216 204 Y C -2.109 173.847 175.900 0.093 0.000 1.134 204 Y CA -1.282 56.811 58.100 -0.012 0.000 0.783 204 Y CB -2.188 36.295 38.460 0.038 0.000 1.133 204 Y HN 0.292 nan 8.280 nan 0.000 0.422 205 P HA -0.082 nan 4.420 nan 0.000 0.265 205 P C 0.104 177.569 177.300 0.274 0.000 1.187 205 P CA 0.459 63.652 63.100 0.156 0.000 0.766 205 P CB 0.952 32.688 31.700 0.059 0.000 0.820 206 Y N 4.458 124.817 120.300 0.099 0.000 2.486 206 Y HA 0.268 4.819 4.550 0.002 0.000 0.356 206 Y C 1.216 177.119 175.900 0.005 0.000 1.330 206 Y CA -0.962 57.163 58.100 0.042 0.000 1.557 206 Y CB 0.019 38.456 38.460 -0.037 0.000 1.647 206 Y HN 0.269 nan 8.280 nan 0.000 0.585 207 L N 1.768 122.575 121.223 -0.692 0.000 3.739 207 L HA -0.251 4.090 4.340 0.002 0.000 0.442 207 L C -0.362 176.152 176.870 -0.594 0.000 1.241 207 L CA 0.994 55.468 54.840 -0.610 0.000 0.819 207 L CB -2.043 39.898 42.059 -0.196 0.000 1.679 207 L HN 0.435 nan 8.230 nan 0.000 0.889 208 S N 0.470 115.864 115.700 -0.510 0.000 2.557 208 S HA 0.604 5.076 4.470 0.002 0.000 0.291 208 S C 0.416 174.802 174.600 -0.357 0.000 1.116 208 S CA -0.166 57.829 58.200 -0.342 0.000 0.992 208 S CB 1.548 64.702 63.200 -0.076 0.000 1.028 208 S HN 0.511 nan 8.310 nan 0.000 0.484 209 N N 3.111 121.654 118.700 -0.262 0.000 2.727 209 N HA -0.166 4.575 4.740 0.002 0.000 0.251 209 N C 0.074 175.509 175.510 -0.125 0.000 1.040 209 N CA 0.764 53.745 53.050 -0.115 0.000 0.712 209 N CB -1.866 36.621 38.487 0.000 0.000 0.912 209 N HN 0.594 nan 8.380 nan 0.000 0.545 210 F N 0.489 120.461 119.950 0.037 0.000 2.087 210 F HA -0.222 4.306 4.527 0.002 0.000 0.299 210 F C 2.140 178.028 175.800 0.147 0.000 1.100 210 F CA 2.079 60.138 58.000 0.099 0.000 1.226 210 F CB -0.272 38.892 39.000 0.272 0.000 0.983 210 F HN 0.420 nan 8.300 nan 0.000 0.479 211 E N -0.677 119.643 120.200 0.200 0.000 2.204 211 E HA -0.214 4.137 4.350 0.002 0.000 0.195 211 E C 2.251 178.825 176.600 -0.043 0.000 0.990 211 E CA 0.908 57.223 56.400 -0.141 0.000 0.821 211 E CB -0.176 29.286 29.700 -0.396 0.000 0.750 211 E HN 0.384 nan 8.360 nan 0.000 0.477 212 R N 0.395 120.892 120.500 -0.004 0.000 2.128 212 R HA 0.080 4.421 4.340 0.002 0.000 0.211 212 R C 2.250 178.527 176.300 -0.038 0.000 1.067 212 R CA 0.846 56.941 56.100 -0.008 0.000 1.010 212 R CB -0.025 30.295 30.300 0.032 0.000 0.922 212 R HN 0.103 nan 8.270 nan 0.000 0.457 213 A N 1.131 123.871 122.820 -0.133 0.000 1.892 213 A HA -0.177 4.144 4.320 0.002 0.000 0.218 213 A C 2.145 179.645 177.584 -0.141 0.000 1.188 213 A CA 2.009 53.833 52.037 -0.355 0.000 0.631 213 A CB -0.935 17.441 19.000 -1.040 0.000 0.822 213 A HN 0.336 nan 8.150 nan 0.000 0.447 214 V N -2.740 117.203 119.914 0.048 0.000 2.913 214 V HA -0.106 4.015 4.120 0.002 0.000 0.260 214 V C 1.082 177.267 176.094 0.151 0.000 1.098 214 V CA 2.315 64.722 62.300 0.178 0.000 1.121 214 V CB -0.591 31.451 31.823 0.364 0.000 0.714 214 V HN 0.400 nan 8.190 nan 0.000 0.487 215 D N -0.359 120.102 120.400 0.102 0.000 2.379 215 D HA 0.216 4.857 4.640 0.002 0.000 0.208 215 D C 1.748 178.096 176.300 0.080 0.000 1.065 215 D CA 0.727 54.778 54.000 0.085 0.000 0.848 215 D CB 1.362 42.194 40.800 0.054 0.000 0.949 215 D HN 0.507 nan 8.370 nan 0.000 0.509 216 V N 0.237 120.203 119.914 0.086 0.000 3.359 216 V HA 0.279 4.400 4.120 0.002 0.000 0.245 216 V C 0.978 177.209 176.094 0.229 0.000 1.247 216 V CA 0.070 62.461 62.300 0.152 0.000 1.145 216 V CB 0.385 32.267 31.823 0.098 0.000 0.906 216 V HN 0.081 nan 8.190 nan 0.000 0.464 217 A N 0.336 123.257 122.820 0.168 0.000 2.498 217 A HA 0.372 4.693 4.320 0.002 0.000 0.239 217 A C 0.705 178.345 177.584 0.093 0.000 1.068 217 A CA 0.411 52.561 52.037 0.189 0.000 0.766 217 A CB 0.129 19.288 19.000 0.265 0.000 1.003 217 A HN 0.434 nan 8.150 nan 0.000 0.497 218 L N 0.559 121.781 121.223 -0.001 0.000 2.664 218 L HA 0.258 4.599 4.340 0.002 0.000 0.233 218 L C 0.628 177.481 176.870 -0.029 0.000 1.113 218 L CA 0.425 55.221 54.840 -0.074 0.000 0.896 218 L CB -0.030 41.878 42.059 -0.252 0.000 1.163 218 L HN 0.813 nan 8.230 nan 0.000 0.497 219 E N -1.196 119.012 120.200 0.012 0.000 2.459 219 E HA 0.311 4.662 4.350 0.002 0.000 0.275 219 E C -0.891 175.738 176.600 0.049 0.000 0.987 219 E CA -0.928 55.481 56.400 0.016 0.000 0.828 219 E CB 1.362 31.053 29.700 -0.016 0.000 1.428 219 E HN -0.114 nan 8.360 nan 0.000 0.457 220 Q N 1.364 121.185 119.800 0.034 0.000 2.492 220 Q HA 0.112 4.453 4.340 0.002 0.000 0.238 220 Q C -1.700 174.269 176.000 -0.051 0.000 1.045 220 Q CA -0.986 54.839 55.803 0.036 0.000 0.934 220 Q CB 0.203 28.977 28.738 0.059 0.000 1.276 220 Q HN 0.364 nan 8.270 nan 0.000 0.521 221 P HA 0.054 nan 4.420 nan 0.000 0.275 221 P C 0.446 177.797 177.300 0.086 0.000 1.310 221 P CA 0.253 63.307 63.100 -0.077 0.000 0.904 221 P CB 0.254 31.716 31.700 -0.396 0.000 1.381 222 Y N 1.165 121.590 120.300 0.209 0.000 2.256 222 Y HA -0.121 4.430 4.550 0.002 0.000 0.288 222 Y C 2.305 178.286 175.900 0.136 0.000 1.155 222 Y CA 1.162 59.403 58.100 0.235 0.000 1.203 222 Y CB -1.278 37.330 38.460 0.247 0.000 0.980 222 Y HN -0.124 nan 8.280 nan 0.000 0.530 223 L N -0.270 121.111 121.223 0.264 0.000 2.549 223 L HA -0.182 4.159 4.340 0.002 0.000 0.230 223 L C 1.950 178.880 176.870 0.099 0.000 1.162 223 L CA 0.924 55.860 54.840 0.161 0.000 0.834 223 L CB -0.484 41.649 42.059 0.124 0.000 0.947 223 L HN 0.303 nan 8.230 nan 0.000 0.452 224 E N 0.531 120.790 120.200 0.098 0.000 2.204 224 E HA -0.199 4.152 4.350 0.002 0.000 0.195 224 E C 2.233 178.825 176.600 -0.014 0.000 0.990 224 E CA 1.017 57.452 56.400 0.059 0.000 0.821 224 E CB -0.006 29.741 29.700 0.078 0.000 0.750 224 E HN 0.568 nan 8.360 nan 0.000 0.477 225 I N 1.365 121.898 120.570 -0.062 0.000 2.252 225 I HA -0.252 3.919 4.170 0.002 0.000 0.245 225 I C 1.670 177.502 176.117 -0.475 0.000 1.102 225 I CA 0.905 62.005 61.300 -0.335 0.000 1.385 225 I CB -0.296 37.526 38.000 -0.298 0.000 1.064 225 I HN 0.055 nan 8.210 nan 0.000 0.414 226 N N 0.753 119.374 118.700 -0.132 0.000 2.120 226 N HA -0.148 4.593 4.740 0.002 0.000 0.188 226 N C 1.901 177.419 175.510 0.013 0.000 1.024 226 N CA 1.620 54.679 53.050 0.015 0.000 0.852 226 N CB -0.371 38.182 38.487 0.111 0.000 1.003 226 N HN 0.192 nan 8.380 nan 0.000 0.424 227 S N -0.302 115.402 115.700 0.007 0.000 2.402 227 S HA -0.135 4.336 4.470 0.002 0.000 0.229 227 S C 1.657 176.268 174.600 0.018 0.000 1.021 227 S CA 0.588 58.803 58.200 0.026 0.000 0.974 227 S CB -0.449 62.772 63.200 0.035 0.000 0.800 227 S HN 0.432 nan 8.310 nan 0.000 0.484 228 Y N 1.819 122.017 120.300 -0.170 0.000 2.163 228 Y HA -0.115 4.436 4.550 0.002 0.000 0.288 228 Y C 1.672 177.542 175.900 -0.050 0.000 1.136 228 Y CA 1.175 59.172 58.100 -0.172 0.000 1.147 228 Y CB -0.506 37.754 38.460 -0.333 0.000 0.987 228 Y HN 0.166 nan 8.280 nan 0.000 0.509 229 F N 0.273 120.214 119.950 -0.014 0.000 2.293 229 F HA -0.069 4.459 4.527 0.002 0.000 0.300 229 F C 2.365 178.106 175.800 -0.099 0.000 1.086 229 F CA 1.082 59.026 58.000 -0.094 0.000 1.375 229 F CB -0.946 38.068 39.000 0.023 0.000 1.045 229 F HN 0.008 nan 8.300 nan 0.000 0.516 230 R N 0.011 120.572 120.500 0.101 0.000 2.075 230 R HA -0.068 4.273 4.340 0.002 0.000 0.232 230 R C 2.223 178.516 176.300 -0.012 0.000 1.126 230 R CA 1.139 57.268 56.100 0.049 0.000 0.963 230 R CB -0.247 30.078 30.300 0.042 0.000 0.858 230 R HN 0.200 nan 8.270 nan 0.000 0.435 231 R N 0.007 120.468 120.500 -0.064 0.000 2.193 231 R HA 0.015 4.356 4.340 0.002 0.000 0.213 231 R C -0.151 176.067 176.300 -0.137 0.000 1.055 231 R CA 0.737 56.779 56.100 -0.096 0.000 0.995 231 R CB 0.064 30.303 30.300 -0.102 0.000 0.893 231 R HN 0.169 nan 8.270 nan 0.000 0.459 232 N N -0.484 118.096 118.700 -0.200 0.000 2.682 232 N HA 0.028 4.769 4.740 0.002 0.000 0.252 232 N C -0.082 175.373 175.510 -0.093 0.000 1.081 232 N CA -0.210 52.729 53.050 -0.185 0.000 0.844 232 N CB 1.857 40.136 38.487 -0.347 0.000 1.167 232 N HN -0.042 nan 8.380 nan 0.000 0.523 233 S N -0.600 115.069 115.700 -0.051 0.000 2.481 233 S HA -0.118 4.353 4.470 0.002 0.000 0.231 233 S C 0.718 175.297 174.600 -0.035 0.000 0.996 233 S CA 0.102 58.285 58.200 -0.029 0.000 0.942 233 S CB -0.170 63.018 63.200 -0.019 0.000 0.768 233 S HN 0.510 nan 8.310 nan 0.000 0.520 234 D N 3.515 123.894 120.400 -0.035 0.000 2.520 234 D HA 0.123 4.764 4.640 0.002 0.000 0.243 234 D C -1.546 174.729 176.300 -0.040 0.000 1.160 234 D CA -1.740 52.243 54.000 -0.028 0.000 0.877 234 D CB 0.983 41.774 40.800 -0.016 0.000 1.150 234 D HN 0.047 nan 8.370 nan 0.000 0.494 235 P HA -0.173 nan 4.420 nan 0.000 0.216 235 P C 1.140 178.410 177.300 -0.051 0.000 1.150 235 P CA 1.249 64.312 63.100 -0.061 0.000 0.837 235 P CB 0.201 31.876 31.700 -0.041 0.000 0.786 236 K N -0.471 119.916 120.400 -0.022 0.000 2.152 236 K HA -0.080 4.241 4.320 0.002 0.000 0.206 236 K C 1.984 178.592 176.600 0.013 0.000 1.048 236 K CA 1.058 57.344 56.287 -0.002 0.000 0.933 236 K CB -1.325 31.180 32.500 0.008 0.000 0.721 236 K HN 0.141 nan 8.250 nan 0.000 0.447 237 V N 1.396 121.319 119.914 0.015 0.000 2.343 237 V HA -0.221 3.900 4.120 0.002 0.000 0.247 237 V C 2.455 178.595 176.094 0.078 0.000 1.051 237 V CA 1.775 64.123 62.300 0.079 0.000 1.036 237 V CB -0.402 31.473 31.823 0.088 0.000 0.654 237 V HN 0.401 nan 8.190 nan 0.000 0.451 238 E N -0.028 120.097 120.200 -0.125 0.000 2.051 238 E HA -0.280 4.071 4.350 0.002 0.000 0.192 238 E C 2.298 178.859 176.600 -0.065 0.000 0.991 238 E CA 1.528 57.669 56.400 -0.432 0.000 0.799 238 E CB -0.074 29.235 29.700 -0.651 0.000 0.748 238 E HN 0.695 nan 8.360 nan 0.000 0.449 239 E N 0.269 120.467 120.200 -0.004 0.000 2.085 239 E HA -0.268 4.083 4.350 0.002 0.000 0.194 239 E C 1.982 178.637 176.600 0.091 0.000 0.994 239 E CA 1.435 57.874 56.400 0.064 0.000 0.801 239 E CB 0.047 29.762 29.700 0.025 0.000 0.743 239 E HN -0.075 nan 8.360 nan 0.000 0.453 240 K N 0.346 120.787 120.400 0.069 0.000 2.155 240 K HA 0.002 4.323 4.320 0.002 0.000 0.203 240 K C 1.648 178.281 176.600 0.055 0.000 1.052 240 K CA 1.205 57.532 56.287 0.067 0.000 0.948 240 K CB -0.287 32.252 32.500 0.064 0.000 0.728 240 K HN 0.172 nan 8.250 nan 0.000 0.448 241 A N -0.241 122.618 122.820 0.064 0.000 1.873 241 A HA -0.053 4.268 4.320 0.002 0.000 0.215 241 A C 2.090 179.595 177.584 -0.132 0.000 1.186 241 A CA 1.327 53.342 52.037 -0.037 0.000 0.616 241 A CB -0.886 18.183 19.000 0.115 0.000 0.823 241 A HN 0.366 nan 8.150 nan 0.000 0.442 242 F N -0.119 119.865 119.950 0.057 0.000 2.293 242 F HA -0.098 4.430 4.527 0.002 0.000 0.300 242 F C 2.360 178.143 175.800 -0.028 0.000 1.086 242 F CA 1.341 59.348 58.000 0.011 0.000 1.375 242 F CB 0.061 39.085 39.000 0.040 0.000 1.045 242 F HN 0.408 nan 8.300 nan 0.000 0.516 243 E N 0.088 120.374 120.200 0.145 0.000 2.028 243 E HA -0.176 4.175 4.350 0.002 0.000 0.191 243 E C 2.008 178.668 176.600 0.100 0.000 0.988 243 E CA 1.829 58.278 56.400 0.083 0.000 0.799 243 E CB -0.086 29.667 29.700 0.089 0.000 0.755 243 E HN 0.217 nan 8.360 nan 0.000 0.447 244 T N 1.773 116.369 114.554 0.069 0.000 2.684 244 T HA -0.175 4.176 4.350 0.002 0.000 0.267 244 T C 1.921 176.674 174.700 0.088 0.000 1.036 244 T CA 1.458 63.596 62.100 0.063 0.000 1.148 244 T CB -0.303 68.465 68.868 -0.167 0.000 0.863 244 T HN 0.161 nan 8.240 nan 0.000 0.436 245 L N 1.678 122.805 121.223 -0.160 0.000 2.079 245 L HA -0.139 4.202 4.340 0.002 0.000 0.210 245 L C 2.874 179.857 176.870 0.187 0.000 1.081 245 L CA 1.466 56.163 54.840 -0.239 0.000 0.752 245 L CB -0.878 40.772 42.059 -0.682 0.000 0.896 245 L HN 0.400 nan 8.230 nan 0.000 0.433 246 S N -1.110 114.671 115.700 0.135 0.000 2.440 246 S HA -0.216 4.255 4.470 0.002 0.000 0.238 246 S C 1.717 176.375 174.600 0.096 0.000 1.010 246 S CA 0.946 59.196 58.200 0.083 0.000 0.972 246 S CB -0.690 62.439 63.200 -0.119 0.000 0.774 246 S HN 0.442 nan 8.310 nan 0.000 0.501 247 Y N 0.239 120.591 120.300 0.087 0.000 2.561 247 Y HA 0.303 4.854 4.550 0.002 0.000 0.291 247 Y C 0.989 176.802 175.900 -0.145 0.000 1.141 247 Y CA 0.139 58.155 58.100 -0.140 0.000 1.303 247 Y CB -0.190 37.672 38.460 -0.998 0.000 1.015 247 Y HN 0.345 nan 8.280 nan 0.000 0.547 248 F N -1.947 118.338 119.950 0.559 0.000 2.746 248 F HA 0.163 4.691 4.527 0.002 0.000 0.320 248 F C 0.569 176.710 175.800 0.569 0.000 1.097 248 F CA -0.761 57.584 58.000 0.576 0.000 1.195 248 F CB 0.331 39.545 39.000 0.357 0.000 1.056 248 F HN -0.242 nan 8.300 nan 0.000 0.562 249 D N 1.846 122.629 120.400 0.638 0.000 2.425 249 D HA 0.063 4.704 4.640 0.002 0.000 0.247 249 D C 1.383 177.774 176.300 0.152 0.000 1.147 249 D CA 0.324 54.555 54.000 0.385 0.000 0.879 249 D CB 1.191 42.172 40.800 0.303 0.000 1.179 249 D HN 0.182 nan 8.370 nan 0.000 0.456 250 L N 4.477 125.717 121.223 0.029 0.000 2.131 250 L HA -0.167 4.174 4.340 0.002 0.000 0.210 250 L C 2.345 179.139 176.870 -0.125 0.000 1.092 250 L CA 0.746 55.567 54.840 -0.031 0.000 0.759 250 L CB -0.452 41.584 42.059 -0.039 0.000 0.903 250 L HN 0.617 nan 8.230 nan 0.000 0.435 251 I N -2.803 117.662 120.570 -0.176 0.000 2.850 251 I HA -0.188 3.983 4.170 0.002 0.000 0.266 251 I C 1.717 177.480 176.117 -0.591 0.000 1.257 251 I CA 1.330 62.407 61.300 -0.371 0.000 1.465 251 I CB -0.354 37.434 38.000 -0.354 0.000 1.091 251 I HN 0.264 nan 8.210 nan 0.000 0.467 252 N N 0.979 119.421 118.700 -0.431 0.000 2.414 252 N HA 0.199 4.940 4.740 0.002 0.000 0.177 252 N C 1.792 176.916 175.510 -0.643 0.000 1.062 252 N CA 0.703 53.370 53.050 -0.638 0.000 0.890 252 N CB 0.335 38.380 38.487 -0.736 0.000 1.070 252 N HN 0.404 nan 8.380 nan 0.000 0.454 253 L N 0.599 121.628 121.223 -0.324 0.000 2.307 253 L HA 0.206 4.547 4.340 0.002 0.000 0.211 253 L C 2.312 179.040 176.870 -0.237 0.000 1.099 253 L CA 0.257 54.923 54.840 -0.290 0.000 0.816 253 L CB -0.269 41.738 42.059 -0.086 0.000 0.952 253 L HN 0.004 nan 8.230 nan 0.000 0.455 254 A N 0.811 123.520 122.820 -0.185 0.000 1.958 254 A HA -0.228 4.093 4.320 0.002 0.000 0.221 254 A C 2.353 179.894 177.584 -0.072 0.000 1.178 254 A CA 1.950 53.928 52.037 -0.098 0.000 0.642 254 A CB -1.298 17.663 19.000 -0.065 0.000 0.816 254 A HN 0.451 nan 8.150 nan 0.000 0.453 255 G N -1.972 106.736 108.800 -0.153 0.000 2.462 255 G HA2 -0.228 3.733 3.960 0.002 0.000 0.220 255 G HA3 -0.228 3.733 3.960 0.002 0.000 0.220 255 G C 1.067 176.050 174.900 0.138 0.000 1.121 255 G CA 0.897 45.958 45.100 -0.065 0.000 0.758 255 G HN 0.644 nan 8.290 nan 0.000 0.559 256 W N 0.448 121.736 121.300 -0.020 0.000 3.256 256 W HA 0.395 5.056 4.660 0.002 0.000 0.269 256 W C 0.157 176.656 176.519 -0.033 0.000 1.310 256 W CA -1.192 56.143 57.345 -0.017 0.000 1.673 256 W CB -0.676 28.779 29.460 -0.007 0.000 1.115 256 W HN -0.172 nan 8.180 nan 0.000 0.686 257 V N 2.861 122.869 119.914 0.157 0.000 2.432 257 V HA 0.130 4.251 4.120 0.002 0.000 0.271 257 V C 0.970 177.095 176.094 0.052 0.000 1.046 257 V CA -0.076 62.269 62.300 0.076 0.000 0.945 257 V CB 1.270 33.112 31.823 0.032 0.000 0.992 257 V HN -0.163 nan 8.190 nan 0.000 0.471 258 K N 2.737 123.160 120.400 0.038 0.000 2.402 258 K HA 0.263 4.584 4.320 0.002 0.000 0.204 258 K C 0.390 176.996 176.600 0.011 0.000 1.056 258 K CA -0.075 56.225 56.287 0.022 0.000 1.069 258 K CB 0.737 33.247 32.500 0.017 0.000 0.888 258 K HN 0.647 nan 8.250 nan 0.000 0.546 259 Q N 0.933 120.740 119.800 0.011 0.000 2.260 259 Q HA 0.263 4.604 4.340 0.002 0.000 0.238 259 Q C -2.520 173.488 176.000 0.013 0.000 0.948 259 Q CA -1.887 53.917 55.803 0.002 0.000 0.895 259 Q CB 0.208 28.948 28.738 0.004 0.000 1.218 259 Q HN -0.141 nan 8.270 nan 0.000 0.470 260 P HA 0.048 nan 4.420 nan 0.000 0.267 260 P C -1.100 176.306 177.300 0.175 0.000 1.205 260 P CA 0.168 63.298 63.100 0.051 0.000 0.765 260 P CB 0.735 32.350 31.700 -0.141 0.000 0.828 261 T N 4.012 118.648 114.554 0.137 0.000 2.841 261 T HA 0.490 4.841 4.350 0.002 0.000 0.285 261 T C -0.799 173.848 174.700 -0.088 0.000 0.991 261 T CA -0.403 61.722 62.100 0.042 0.000 0.966 261 T CB 0.758 69.648 68.868 0.037 0.000 0.962 261 T HN 0.108 nan 8.240 nan 0.000 0.438 262 L N 4.247 125.256 121.223 -0.355 0.000 2.313 262 L HA 0.774 5.115 4.340 0.002 0.000 0.283 262 L C -0.942 175.849 176.870 -0.132 0.000 1.013 262 L CA -0.356 54.243 54.840 -0.402 0.000 0.816 262 L CB 1.015 42.483 42.059 -0.984 0.000 1.236 262 L HN 0.705 nan 8.230 nan 0.000 0.419 263 M N 3.713 123.254 119.600 -0.097 0.000 2.658 263 M HA 0.858 5.339 4.480 0.002 0.000 0.295 263 M C -0.950 175.101 176.300 -0.415 0.000 1.248 263 M CA -0.712 54.473 55.300 -0.192 0.000 0.843 263 M CB 2.410 34.878 32.600 -0.220 0.000 1.749 263 M HN 0.701 nan 8.290 nan 0.000 0.464 264 A N 1.594 124.013 122.820 -0.669 0.000 2.498 264 A HA 0.958 5.279 4.320 0.002 0.000 0.298 264 A C -1.869 175.499 177.584 -0.359 0.000 1.075 264 A CA -0.559 50.995 52.037 -0.806 0.000 0.714 264 A CB 1.837 19.736 19.000 -1.834 0.000 1.299 264 A HN 0.739 nan 8.150 nan 0.000 0.407 265 I N 0.260 120.726 120.570 -0.172 0.000 2.722 265 I HA 0.646 4.817 4.170 0.002 0.000 0.292 265 I C -0.023 176.176 176.117 0.136 0.000 1.267 265 I CA -0.030 61.285 61.300 0.025 0.000 1.036 265 I CB 2.056 40.000 38.000 -0.092 0.000 1.281 265 I HN 0.910 nan 8.210 nan 0.000 0.423 266 G N 6.675 115.592 108.800 0.194 0.000 2.335 266 G HA2 0.468 4.429 3.960 0.002 0.000 0.316 266 G HA3 0.468 4.429 3.960 0.002 0.000 0.316 266 G C 0.470 175.473 174.900 0.173 0.000 1.129 266 G CA -0.553 44.686 45.100 0.232 0.000 0.899 266 G HN 0.747 nan 8.290 nan 0.000 0.448 267 L N 2.421 123.728 121.223 0.139 0.000 2.549 267 L HA 0.031 4.372 4.340 0.002 0.000 0.229 267 L C 1.806 178.740 176.870 0.106 0.000 1.158 267 L CA 0.865 55.755 54.840 0.083 0.000 0.842 267 L CB -0.233 41.831 42.059 0.009 0.000 0.952 267 L HN 0.746 nan 8.230 nan 0.000 0.452 268 I N -4.661 116.006 120.570 0.161 0.000 3.927 268 I HA 0.241 4.412 4.170 0.002 0.000 0.332 268 I C 0.204 176.484 176.117 0.271 0.000 1.485 268 I CA -0.503 60.935 61.300 0.229 0.000 1.131 268 I CB -0.001 38.092 38.000 0.154 0.000 1.092 268 I HN -0.111 nan 8.210 nan 0.000 0.410 269 D N 3.072 123.633 120.400 0.269 0.000 2.401 269 D HA 0.052 4.693 4.640 0.002 0.000 0.254 269 D C 0.503 177.032 176.300 0.381 0.000 1.192 269 D CA 0.353 54.501 54.000 0.245 0.000 0.885 269 D CB 1.237 42.152 40.800 0.191 0.000 1.147 269 D HN 0.382 nan 8.370 nan 0.000 0.478 270 K N 3.168 123.673 120.400 0.176 0.000 2.353 270 K HA 0.197 4.518 4.320 0.002 0.000 0.195 270 K C 1.503 178.146 176.600 0.071 0.000 1.031 270 K CA 0.041 56.343 56.287 0.026 0.000 1.079 270 K CB 0.937 33.316 32.500 -0.201 0.000 0.857 270 K HN 0.434 nan 8.250 nan 0.000 0.535 271 I N 0.740 121.327 120.570 0.028 0.000 2.512 271 I HA -0.077 4.094 4.170 0.002 0.000 0.247 271 I C 0.664 176.852 176.117 0.119 0.000 1.094 271 I CA 0.751 61.997 61.300 -0.089 0.000 1.427 271 I CB 0.282 37.934 38.000 -0.580 0.000 1.149 271 I HN 0.014 nan 8.210 nan 0.000 0.438 272 T N 0.268 114.920 114.554 0.164 0.000 3.149 272 T HA 0.417 4.768 4.350 0.002 0.000 0.373 272 T C -2.589 172.316 174.700 0.343 0.000 1.364 272 T CA -2.091 60.244 62.100 0.392 0.000 1.110 272 T CB 0.496 69.628 68.868 0.439 0.000 1.127 272 T HN -0.173 nan 8.240 nan 0.000 0.576 273 P HA 0.105 nan 4.420 nan 0.000 0.264 273 P C -1.749 175.651 177.300 0.168 0.000 1.183 273 P CA -1.051 62.207 63.100 0.262 0.000 0.763 273 P CB 0.262 32.098 31.700 0.226 0.000 0.807 274 P HA -0.287 nan 4.420 nan 0.000 0.218 274 P C 1.536 179.002 177.300 0.276 0.000 1.154 274 P CA 2.135 65.350 63.100 0.191 0.000 0.872 274 P CB -0.321 31.422 31.700 0.071 0.000 0.790 275 S N -1.360 114.371 115.700 0.051 0.000 2.399 275 S HA -0.188 4.283 4.470 0.002 0.000 0.231 275 S C 1.955 176.722 174.600 0.278 0.000 1.022 275 S CA 2.011 60.240 58.200 0.050 0.000 0.983 275 S CB -2.124 60.886 63.200 -0.316 0.000 0.803 275 S HN 0.329 nan 8.310 nan 0.000 0.480 276 T N 0.102 114.772 114.554 0.193 0.000 2.857 276 T HA 0.054 4.405 4.350 0.002 0.000 0.266 276 T C 1.791 176.612 174.700 0.201 0.000 1.048 276 T CA 1.056 63.264 62.100 0.179 0.000 1.139 276 T CB -0.897 68.026 68.868 0.092 0.000 0.874 276 T HN 0.257 nan 8.240 nan 0.000 0.455 277 V N 0.347 120.394 119.914 0.221 0.000 2.379 277 V HA 0.027 4.148 4.120 0.002 0.000 0.245 277 V C 2.363 178.535 176.094 0.130 0.000 1.044 277 V CA 1.338 63.727 62.300 0.149 0.000 1.036 277 V CB -0.963 30.921 31.823 0.102 0.000 0.664 277 V HN 0.346 nan 8.190 nan 0.000 0.453 278 F N 0.921 120.948 119.950 0.128 0.000 2.171 278 F HA -0.133 4.395 4.527 0.002 0.000 0.300 278 F C 2.437 178.335 175.800 0.164 0.000 1.090 278 F CA 1.395 59.491 58.000 0.159 0.000 1.293 278 F CB -0.785 38.306 39.000 0.151 0.000 1.013 278 F HN 0.081 nan 8.300 nan 0.000 0.486 279 A N 0.094 123.116 122.820 0.336 0.000 1.865 279 A HA -0.184 4.137 4.320 0.002 0.000 0.217 279 A C 2.438 180.105 177.584 0.139 0.000 1.191 279 A CA 2.132 54.238 52.037 0.116 0.000 0.623 279 A CB -1.420 17.641 19.000 0.102 0.000 0.826 279 A HN 0.325 nan 8.150 nan 0.000 0.444 280 A N -1.710 121.191 122.820 0.136 0.000 1.902 280 A HA -0.120 4.201 4.320 0.002 0.000 0.217 280 A C 2.179 179.826 177.584 0.105 0.000 1.181 280 A CA 1.778 53.875 52.037 0.099 0.000 0.623 280 A CB -0.885 18.150 19.000 0.059 0.000 0.818 280 A HN 0.772 nan 8.150 nan 0.000 0.443 281 Y N 1.524 121.810 120.300 -0.023 0.000 2.128 281 Y HA -0.200 4.351 4.550 0.002 0.000 0.284 281 Y C 1.855 177.728 175.900 -0.046 0.000 1.154 281 Y CA 2.100 60.161 58.100 -0.065 0.000 1.149 281 Y CB -0.255 38.111 38.460 -0.157 0.000 0.976 281 Y HN 0.324 nan 8.280 nan 0.000 0.505 282 N N -0.765 117.885 118.700 -0.083 0.000 2.550 282 N HA -0.137 4.604 4.740 0.002 0.000 0.186 282 N C 0.950 176.266 175.510 -0.324 0.000 1.110 282 N CA 0.896 53.807 53.050 -0.231 0.000 0.912 282 N CB -0.350 38.056 38.487 -0.135 0.000 0.968 282 N HN 0.544 nan 8.380 nan 0.000 0.448 283 H N -0.315 118.650 119.070 -0.176 0.000 2.586 283 H HA 0.256 4.813 4.556 0.002 0.000 0.273 283 H C 0.250 175.477 175.328 -0.168 0.000 0.997 283 H CA -0.128 55.819 56.048 -0.167 0.000 1.177 283 H CB 0.864 30.530 29.762 -0.159 0.000 1.471 283 H HN 0.081 nan 8.280 nan 0.000 0.538 284 L N 1.706 122.859 121.223 -0.118 0.000 2.331 284 L HA 0.148 4.489 4.340 0.002 0.000 0.278 284 L C 0.283 177.067 176.870 -0.144 0.000 1.106 284 L CA 0.220 54.983 54.840 -0.127 0.000 0.824 284 L CB 0.976 42.929 42.059 -0.178 0.000 1.142 284 L HN 0.015 nan 8.230 nan 0.000 0.443 285 E N 2.554 122.710 120.200 -0.075 0.000 2.916 285 E HA 0.303 4.654 4.350 0.002 0.000 0.217 285 E C -0.704 175.876 176.600 -0.034 0.000 1.100 285 E CA -0.146 56.218 56.400 -0.061 0.000 0.891 285 E CB 1.560 31.241 29.700 -0.032 0.000 1.311 285 E HN 0.554 nan 8.360 nan 0.000 0.421 286 T N 0.445 114.973 114.554 -0.044 0.000 2.693 286 T HA 0.112 4.463 4.350 0.002 0.000 0.304 286 T C -1.552 173.144 174.700 -0.007 0.000 1.471 286 T CA -0.805 61.287 62.100 -0.014 0.000 0.993 286 T CB 1.116 69.983 68.868 -0.002 0.000 1.554 286 T HN 0.106 nan 8.240 nan 0.000 0.496 287 D N 2.246 122.659 120.400 0.021 0.000 2.434 287 D HA 0.425 5.066 4.640 0.002 0.000 0.252 287 D C 0.057 176.403 176.300 0.077 0.000 1.185 287 D CA 0.579 54.610 54.000 0.052 0.000 0.886 287 D CB 0.332 41.173 40.800 0.069 0.000 1.148 287 D HN 0.610 nan 8.370 nan 0.000 0.483 288 K N 0.589 121.044 120.400 0.091 0.000 2.556 288 K HA 0.715 5.036 4.320 0.002 0.000 0.274 288 K C -1.724 175.008 176.600 0.221 0.000 0.966 288 K CA -1.078 55.297 56.287 0.147 0.000 0.865 288 K CB 2.277 34.833 32.500 0.094 0.000 1.444 288 K HN 0.155 nan 8.250 nan 0.000 0.433 289 D N 1.045 121.582 120.400 0.227 0.000 2.947 289 D HA 0.357 4.998 4.640 0.002 0.000 0.224 289 D C -2.065 174.173 176.300 -0.104 0.000 1.230 289 D CA -0.555 53.515 54.000 0.116 0.000 0.871 289 D CB 1.984 42.828 40.800 0.073 0.000 1.671 289 D HN 0.496 nan 8.370 nan 0.000 0.507 290 L N 3.304 124.290 121.223 -0.394 0.000 2.319 290 L HA 0.524 4.865 4.340 0.002 0.000 0.281 290 L C -0.982 175.616 176.870 -0.453 0.000 1.005 290 L CA -0.511 53.905 54.840 -0.706 0.000 0.828 290 L CB 1.049 42.208 42.059 -1.501 0.000 1.227 290 L HN 0.177 nan 8.230 nan 0.000 0.415 291 K N 4.717 124.895 120.400 -0.369 0.000 2.276 291 K HA 0.449 4.770 4.320 0.002 0.000 0.285 291 K C -0.960 175.258 176.600 -0.636 0.000 1.062 291 K CA -0.390 55.655 56.287 -0.404 0.000 0.918 291 K CB 1.705 34.128 32.500 -0.127 0.000 1.055 291 K HN 0.425 nan 8.250 nan 0.000 0.477 292 V N 4.638 124.153 119.914 -0.664 0.000 2.398 292 V HA 0.282 4.403 4.120 0.002 0.000 0.286 292 V C -0.930 174.760 176.094 -0.675 0.000 1.026 292 V CA -0.833 61.165 62.300 -0.503 0.000 0.868 292 V CB 0.629 32.332 31.823 -0.200 0.000 0.982 292 V HN 0.509 nan 8.190 nan 0.000 0.443 293 Y N 4.215 124.509 120.300 -0.011 0.000 2.555 293 Y HA 0.443 4.994 4.550 0.002 0.000 0.326 293 Y C 1.084 177.030 175.900 0.077 0.000 0.984 293 Y CA -0.947 57.192 58.100 0.064 0.000 1.298 293 Y CB 1.177 39.677 38.460 0.067 0.000 1.094 293 Y HN 0.621 nan 8.280 nan 0.000 0.500 294 R N 1.478 121.998 120.500 0.032 0.000 2.113 294 R HA -0.228 4.113 4.340 0.002 0.000 0.244 294 R C 0.466 176.605 176.300 -0.267 0.000 1.142 294 R CA 2.123 58.078 56.100 -0.241 0.000 0.953 294 R CB -0.610 29.328 30.300 -0.604 0.000 0.860 294 R HN 0.667 nan 8.270 nan 0.000 0.438 295 Y N -1.234 119.198 120.300 0.220 0.000 2.490 295 Y HA 0.272 4.823 4.550 0.002 0.000 0.281 295 Y C -0.198 175.612 175.900 -0.151 0.000 1.174 295 Y CA -0.349 57.773 58.100 0.037 0.000 1.295 295 Y CB -0.006 38.429 38.460 -0.042 0.000 1.062 295 Y HN -0.112 nan 8.280 nan 0.000 0.522 296 F N -1.039 119.014 119.950 0.172 0.000 2.556 296 F HA 0.692 5.220 4.527 0.002 0.000 0.327 296 F C 0.942 176.791 175.800 0.082 0.000 1.059 296 F CA -1.163 56.904 58.000 0.113 0.000 0.953 296 F CB 1.273 40.309 39.000 0.061 0.000 1.227 296 F HN -0.135 nan 8.300 nan 0.000 0.478 297 G N -1.060 107.866 108.800 0.210 0.000 3.135 297 G HA2 0.170 4.131 3.960 0.002 0.000 0.159 297 G HA3 0.170 4.131 3.960 0.002 0.000 0.159 297 G C -1.330 173.568 174.900 -0.003 0.000 1.244 297 G CA -0.498 44.675 45.100 0.122 0.000 0.965 297 G HN 0.621 nan 8.290 nan 0.000 0.599 298 H N 1.225 120.202 119.070 -0.155 0.000 3.216 298 H HA 0.384 4.941 4.556 0.002 0.000 0.263 298 H C 0.262 175.465 175.328 -0.209 0.000 1.601 298 H CA 0.478 56.284 56.048 -0.403 0.000 1.509 298 H CB -0.614 29.008 29.762 -0.233 0.000 1.759 298 H HN 0.555 nan 8.280 nan 0.000 0.533 299 E N 2.580 122.609 120.200 -0.285 0.000 2.435 299 E HA 0.063 4.414 4.350 0.002 0.000 0.277 299 E C -1.298 175.425 176.600 0.205 0.000 1.106 299 E CA -1.131 55.298 56.400 0.049 0.000 0.868 299 E CB 0.401 30.199 29.700 0.164 0.000 1.454 299 E HN 0.218 nan 8.360 nan 0.000 0.452 300 F N 2.030 122.052 119.950 0.120 0.000 2.541 300 F HA 0.341 4.869 4.527 0.002 0.000 0.378 300 F C -0.409 175.410 175.800 0.032 0.000 1.068 300 F CA -0.015 58.046 58.000 0.101 0.000 1.199 300 F CB 0.278 39.322 39.000 0.074 0.000 1.091 300 F HN 0.293 nan 8.300 nan 0.000 0.555 301 I N 9.951 130.091 120.570 -0.716 0.000 2.337 301 I HA 0.189 4.360 4.170 0.002 0.000 0.285 301 I C -1.724 173.701 176.117 -1.153 0.000 1.041 301 I CA -1.855 58.847 61.300 -0.996 0.000 1.199 301 I CB 1.212 38.589 38.000 -1.039 0.000 1.370 301 I HN 0.496 nan 8.210 nan 0.000 0.470 302 P HA -0.284 nan 4.420 nan 0.000 0.215 302 P C 1.643 178.694 177.300 -0.416 0.000 1.163 302 P CA 1.703 64.461 63.100 -0.569 0.000 0.894 302 P CB 0.311 31.920 31.700 -0.151 0.000 0.791 303 A N -1.268 121.293 122.820 -0.431 0.000 1.917 303 A HA -0.248 4.073 4.320 0.002 0.000 0.219 303 A C 2.147 179.630 177.584 -0.168 0.000 1.182 303 A CA 1.824 53.715 52.037 -0.243 0.000 0.633 303 A CB -1.913 16.973 19.000 -0.191 0.000 0.819 303 A HN 0.181 nan 8.150 nan 0.000 0.448 304 F N 0.359 120.005 119.950 -0.507 0.000 2.293 304 F HA -0.101 4.427 4.527 0.002 0.000 0.300 304 F C 2.267 177.948 175.800 -0.198 0.000 1.086 304 F CA 1.797 59.642 58.000 -0.258 0.000 1.375 304 F CB -0.288 38.516 39.000 -0.326 0.000 1.045 304 F HN 0.319 nan 8.300 nan 0.000 0.516 305 Q N 0.154 119.762 119.800 -0.322 0.000 2.124 305 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 305 Q C 2.021 177.898 176.000 -0.204 0.000 0.977 305 Q CA 2.553 58.202 55.803 -0.257 0.000 0.850 305 Q CB -0.814 27.833 28.738 -0.152 0.000 0.901 305 Q HN 0.362 nan 8.270 nan 0.000 0.429 306 T N 0.984 115.445 114.554 -0.155 0.000 2.777 306 T HA -0.097 4.254 4.350 0.002 0.000 0.266 306 T C 1.355 175.997 174.700 -0.097 0.000 1.040 306 T CA 1.290 63.342 62.100 -0.080 0.000 1.141 306 T CB -0.146 68.701 68.868 -0.034 0.000 0.868 306 T HN 0.341 nan 8.240 nan 0.000 0.444 307 E N 1.345 121.440 120.200 -0.175 0.000 2.077 307 E HA -0.118 4.233 4.350 0.002 0.000 0.193 307 E C 2.189 178.646 176.600 -0.238 0.000 0.989 307 E CA 0.952 57.246 56.400 -0.176 0.000 0.800 307 E CB -0.236 29.348 29.700 -0.194 0.000 0.746 307 E HN 0.466 nan 8.360 nan 0.000 0.452 308 K N 0.895 121.000 120.400 -0.492 0.000 2.009 308 K HA -0.131 4.190 4.320 0.002 0.000 0.210 308 K C 2.426 179.034 176.600 0.013 0.000 1.049 308 K CA 1.022 57.111 56.287 -0.329 0.000 0.929 308 K CB -0.185 32.088 32.500 -0.378 0.000 0.714 308 K HN 0.022 nan 8.250 nan 0.000 0.440 309 L N 0.336 121.573 121.223 0.024 0.000 2.012 309 L HA -0.220 4.121 4.340 0.002 0.000 0.210 309 L C 2.717 179.680 176.870 0.156 0.000 1.073 309 L CA 1.411 56.324 54.840 0.122 0.000 0.748 309 L CB -0.532 41.560 42.059 0.055 0.000 0.891 309 L HN 0.289 nan 8.230 nan 0.000 0.431 310 S N -0.499 115.265 115.700 0.106 0.000 2.356 310 S HA -0.228 4.243 4.470 0.002 0.000 0.223 310 S C 1.952 176.639 174.600 0.145 0.000 1.032 310 S CA 1.357 59.621 58.200 0.107 0.000 1.005 310 S CB -0.347 62.899 63.200 0.077 0.000 0.867 310 S HN 0.404 nan 8.310 nan 0.000 0.449 311 F N 1.905 121.870 119.950 0.024 0.000 2.102 311 F HA -0.012 4.516 4.527 0.002 0.000 0.298 311 F C 1.792 177.685 175.800 0.155 0.000 1.105 311 F CA 1.514 59.566 58.000 0.086 0.000 1.239 311 F CB -0.277 38.767 39.000 0.073 0.000 0.991 311 F HN 0.180 nan 8.300 nan 0.000 0.474 312 L N -0.122 121.272 121.223 0.284 0.000 2.141 312 L HA -0.194 4.147 4.340 0.002 0.000 0.209 312 L C 2.552 179.552 176.870 0.217 0.000 1.094 312 L CA 1.395 56.346 54.840 0.184 0.000 0.763 312 L CB -0.814 41.304 42.059 0.098 0.000 0.908 312 L HN 0.290 nan 8.230 nan 0.000 0.437 313 Q N 0.626 120.549 119.800 0.206 0.000 2.046 313 Q HA -0.251 4.090 4.340 0.002 0.000 0.200 313 Q C 2.298 178.308 176.000 0.018 0.000 0.975 313 Q CA 1.619 57.518 55.803 0.161 0.000 0.836 313 Q CB 0.087 28.906 28.738 0.135 0.000 0.896 313 Q HN 0.332 nan 8.270 nan 0.000 0.428 314 K N -0.698 119.641 120.400 -0.103 0.000 2.026 314 K HA -0.195 4.126 4.320 0.002 0.000 0.208 314 K C 1.631 178.013 176.600 -0.364 0.000 1.048 314 K CA 1.591 57.707 56.287 -0.284 0.000 0.929 314 K CB -0.070 32.147 32.500 -0.471 0.000 0.713 314 K HN 0.404 nan 8.250 nan 0.000 0.439 315 H N -0.653 118.304 119.070 -0.188 0.000 2.562 315 H HA 0.108 4.665 4.556 0.002 0.000 0.267 315 H C 1.661 176.953 175.328 -0.059 0.000 0.959 315 H CA 0.865 56.804 56.048 -0.181 0.000 1.204 315 H CB 0.564 30.105 29.762 -0.369 0.000 1.430 315 H HN 0.234 nan 8.280 nan 0.000 0.545 316 L N -1.260 120.033 121.223 0.117 0.000 2.678 316 L HA 0.031 4.372 4.340 0.002 0.000 0.211 316 L C 1.951 178.901 176.870 0.133 0.000 1.043 316 L CA 0.026 54.966 54.840 0.168 0.000 0.881 316 L CB 0.015 42.252 42.059 0.296 0.000 1.361 316 L HN -0.014 nan 8.230 nan 0.000 0.484 317 L N 0.410 121.709 121.223 0.126 0.000 2.017 317 L HA 0.038 4.379 4.340 0.002 0.000 0.208 317 L C 0.815 177.683 176.870 -0.004 0.000 1.073 317 L CA 1.977 56.811 54.840 -0.010 0.000 0.745 317 L CB 0.116 42.157 42.059 -0.030 0.000 0.894 317 L HN 0.137 nan 8.230 nan 0.000 0.432 318 L N -0.260 120.967 121.223 0.006 0.000 2.470 318 L HA 0.290 4.631 4.340 0.002 0.000 0.256 318 L C -0.116 176.746 176.870 -0.014 0.000 1.357 318 L CA -0.253 54.584 54.840 -0.004 0.000 0.902 318 L CB 0.773 42.827 42.059 -0.009 0.000 1.121 318 L HN 0.003 nan 8.230 nan 0.000 0.507 319 S N 0.000 115.698 115.700 -0.003 0.000 2.498 319 S HA 0.000 4.471 4.470 0.002 0.000 0.327 319 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 319 S CB 0.000 63.209 63.200 0.016 0.000 0.593 319 S HN 0.000 nan 8.310 nan 0.000 0.517