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 1vc4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRPDLSRVPG VLGEIARKRA SEVAPYPLPE PPSVPSFKEA LLRPGLSVIA DATA SEQUENCE EVKRQSPSEG LIREVDPVEA ALAYARGGAR AVSVLTEPHR FGGSLLDLKR DATA SEQUENCE VREAVDLPLL RKDFVVDPFM LEEARAFGAS AALLIVALLG ELTGAYLEEA DATA SEQUENCE RRLGLEALVE VHTERELEIA LEAGAEVLGI NNRDLATLHI NLETAPRLGR DATA SEQUENCE LARKRGFGGV LVAESGYSRK EELKALEGLF DAVLIGTSLM RAPDLEAALR DATA SEQUENCE ELVG 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 0.000 176.422 176.300 0.203 0.000 1.140 1 M CA 0.000 55.361 55.300 0.101 0.000 0.988 1 M CB 0.000 32.658 32.600 0.096 0.000 1.302 2 R N 3.499 124.097 120.500 0.163 0.000 2.404 2 R HA 0.628 4.997 4.340 0.049 0.000 0.291 2 R C -2.345 174.027 176.300 0.119 0.000 1.025 2 R CA -1.435 54.774 56.100 0.181 0.000 0.991 2 R CB 0.610 30.983 30.300 0.122 0.000 1.053 2 R HN 0.398 nan 8.270 nan 0.000 0.479 3 P HA -0.026 nan 4.420 nan 0.000 0.274 3 P C -0.949 176.363 177.300 0.020 0.000 1.237 3 P CA -0.249 62.857 63.100 0.010 0.000 0.793 3 P CB 0.667 32.320 31.700 -0.077 0.000 0.977 4 D N 1.772 122.181 120.400 0.015 0.000 2.336 4 D HA 0.105 4.774 4.640 0.049 0.000 0.249 4 D C 0.752 177.058 176.300 0.010 0.000 1.213 4 D CA -0.125 53.885 54.000 0.016 0.000 0.870 4 D CB 0.175 40.984 40.800 0.016 0.000 1.076 4 D HN 0.238 nan 8.370 nan 0.000 0.483 5 L N 2.805 124.035 121.223 0.012 0.000 2.607 5 L HA -0.006 4.363 4.340 0.049 0.000 0.228 5 L C 2.271 179.145 176.870 0.007 0.000 1.123 5 L CA -0.024 54.821 54.840 0.009 0.000 0.890 5 L CB -0.129 41.937 42.059 0.012 0.000 1.103 5 L HN 0.333 nan 8.230 nan 0.000 0.468 6 S N 0.285 115.989 115.700 0.007 0.000 2.419 6 S HA -0.190 4.309 4.470 0.049 0.000 0.235 6 S C 1.797 176.400 174.600 0.004 0.000 1.019 6 S CA 0.929 59.132 58.200 0.005 0.000 0.982 6 S CB -0.263 62.941 63.200 0.006 0.000 0.789 6 S HN 0.489 nan 8.310 nan 0.000 0.490 7 R N 0.587 121.090 120.500 0.006 0.000 2.507 7 R HA 0.331 4.700 4.340 0.049 0.000 0.298 7 R C -0.896 175.409 176.300 0.009 0.000 0.999 7 R CA -0.099 56.005 56.100 0.007 0.000 1.082 7 R CB 0.697 31.001 30.300 0.008 0.000 1.246 7 R HN 0.263 nan 8.270 nan 0.000 0.553 8 V N 4.443 124.362 119.914 0.008 0.000 2.348 8 V HA 0.205 4.355 4.120 0.049 0.000 0.270 8 V C -1.556 174.543 176.094 0.008 0.000 1.037 8 V CA -1.447 60.860 62.300 0.013 0.000 0.872 8 V CB 1.058 32.891 31.823 0.016 0.000 1.002 8 V HN 0.101 nan 8.190 nan 0.000 0.464 9 P HA 0.546 nan 4.420 nan 0.000 0.297 9 P C 0.429 177.731 177.300 0.004 0.000 1.307 9 P CA 0.433 63.536 63.100 0.005 0.000 0.773 9 P CB 1.061 32.765 31.700 0.008 0.000 1.265 10 G N -0.983 107.816 108.800 -0.002 0.000 2.641 10 G HA2 -0.289 3.700 3.960 0.049 0.000 0.254 10 G HA3 -0.289 3.700 3.960 0.049 0.000 0.254 10 G C 0.849 175.739 174.900 -0.017 0.000 1.315 10 G CA 0.037 45.134 45.100 -0.005 0.000 0.907 10 G HN 0.502 nan 8.290 nan 0.000 0.572 11 V N -0.004 119.899 119.914 -0.018 0.000 2.343 11 V HA -0.095 4.054 4.120 0.049 0.000 0.247 11 V C 2.867 178.929 176.094 -0.052 0.000 1.051 11 V CA 3.196 65.474 62.300 -0.038 0.000 1.036 11 V CB -0.487 31.319 31.823 -0.030 0.000 0.654 11 V HN 1.253 nan 8.190 nan 0.000 0.451 12 L N 1.431 122.650 121.223 -0.006 0.000 2.012 12 L HA -0.010 4.360 4.340 0.049 0.000 0.210 12 L C 2.381 179.227 176.870 -0.040 0.000 1.073 12 L CA 2.789 57.633 54.840 0.007 0.000 0.748 12 L CB -1.518 40.594 42.059 0.089 0.000 0.891 12 L HN 0.323 nan 8.230 nan 0.000 0.431 13 G N -1.296 107.492 108.800 -0.019 0.000 2.421 13 G HA2 -0.310 3.679 3.960 0.049 0.000 0.216 13 G HA3 -0.310 3.679 3.960 0.049 0.000 0.216 13 G C 1.484 176.353 174.900 -0.051 0.000 1.171 13 G CA 0.728 45.815 45.100 -0.023 0.000 0.775 13 G HN 0.575 nan 8.290 nan 0.000 0.543 14 E N 0.105 120.266 120.200 -0.065 0.000 2.058 14 E HA -0.132 4.247 4.350 0.049 0.000 0.194 14 E C 2.501 179.034 176.600 -0.113 0.000 0.997 14 E CA 0.940 57.292 56.400 -0.080 0.000 0.801 14 E CB -0.208 29.445 29.700 -0.078 0.000 0.746 14 E HN 0.516 nan 8.360 nan 0.000 0.450 15 I N 0.900 121.366 120.570 -0.174 0.000 2.179 15 I HA -0.266 3.933 4.170 0.049 0.000 0.242 15 I C 2.656 178.637 176.117 -0.228 0.000 1.088 15 I CA 1.057 62.194 61.300 -0.271 0.000 1.357 15 I CB -0.410 37.230 38.000 -0.599 0.000 1.051 15 I HN 0.200 nan 8.210 nan 0.000 0.409 16 A N 0.847 123.554 122.820 -0.188 0.000 1.877 16 A HA -0.215 4.134 4.320 0.049 0.000 0.216 16 A C 2.399 179.981 177.584 -0.003 0.000 1.186 16 A CA 1.582 53.595 52.037 -0.040 0.000 0.620 16 A CB -0.604 18.411 19.000 0.024 0.000 0.822 16 A HN 0.318 nan 8.150 nan 0.000 0.443 17 R N -0.891 119.597 120.500 -0.021 0.000 2.115 17 R HA -0.117 4.252 4.340 0.049 0.000 0.230 17 R C 2.266 178.562 176.300 -0.008 0.000 1.111 17 R CA 1.511 57.606 56.100 -0.008 0.000 0.976 17 R CB -0.179 30.110 30.300 -0.018 0.000 0.870 17 R HN 0.455 nan 8.270 nan 0.000 0.445 18 K N 0.884 121.266 120.400 -0.029 0.000 2.057 18 K HA -0.088 4.261 4.320 0.049 0.000 0.206 18 K C 1.969 178.598 176.600 0.049 0.000 1.050 18 K CA 1.342 57.611 56.287 -0.031 0.000 0.935 18 K CB 0.041 32.476 32.500 -0.108 0.000 0.715 18 K HN -0.088 nan 8.250 nan 0.000 0.439 19 R N 0.330 120.875 120.500 0.075 0.000 2.096 19 R HA -0.018 4.351 4.340 0.049 0.000 0.235 19 R C 2.259 178.623 176.300 0.107 0.000 1.127 19 R CA 1.355 57.528 56.100 0.122 0.000 0.968 19 R CB -1.145 29.238 30.300 0.138 0.000 0.861 19 R HN 0.371 nan 8.270 nan 0.000 0.440 20 A N 1.249 124.117 122.820 0.080 0.000 1.933 20 A HA -0.168 4.181 4.320 0.049 0.000 0.218 20 A C 2.265 179.887 177.584 0.063 0.000 1.175 20 A CA 2.008 54.090 52.037 0.075 0.000 0.628 20 A CB -0.528 18.506 19.000 0.056 0.000 0.814 20 A HN 0.465 nan 8.150 nan 0.000 0.444 21 S N -0.531 115.198 115.700 0.049 0.000 2.481 21 S HA -0.052 4.448 4.470 0.049 0.000 0.231 21 S C 1.282 175.912 174.600 0.051 0.000 0.996 21 S CA 1.167 59.389 58.200 0.037 0.000 0.942 21 S CB -0.242 62.969 63.200 0.017 0.000 0.768 21 S HN 0.676 nan 8.310 nan 0.000 0.520 22 E N 0.666 120.913 120.200 0.078 0.000 2.472 22 E HA 0.190 4.570 4.350 0.049 0.000 0.196 22 E C -0.535 176.122 176.600 0.096 0.000 1.033 22 E CA -0.173 56.283 56.400 0.092 0.000 0.886 22 E CB 0.579 30.358 29.700 0.131 0.000 0.944 22 E HN 0.308 nan 8.360 nan 0.000 0.492 23 V N 1.912 121.884 119.914 0.096 0.000 2.450 23 V HA 0.172 4.321 4.120 0.049 0.000 0.281 23 V C 0.148 176.248 176.094 0.010 0.000 1.019 23 V CA 0.232 62.592 62.300 0.099 0.000 1.062 23 V CB 0.679 32.572 31.823 0.116 0.000 0.979 23 V HN 0.153 nan 8.190 nan 0.000 0.477 24 A N 7.106 129.904 122.820 -0.036 0.000 2.876 24 A HA 0.680 5.029 4.320 0.049 0.000 0.309 24 A C -2.469 174.958 177.584 -0.262 0.000 1.168 24 A CA -1.361 50.618 52.037 -0.097 0.000 0.762 24 A CB 0.541 19.540 19.000 -0.001 0.000 1.262 24 A HN 0.673 nan 8.150 nan 0.000 0.435 25 P HA 0.243 nan 4.420 nan 0.000 0.264 25 P C -0.774 176.269 177.300 -0.429 0.000 1.173 25 P CA 0.966 63.287 63.100 -1.298 0.000 0.761 25 P CB -0.067 31.126 31.700 -0.846 0.000 0.794 26 Y N 0.329 120.478 120.300 -0.250 0.000 2.638 26 Y HA 0.669 5.230 4.550 0.018 0.000 0.335 26 Y C -3.032 172.976 175.900 0.179 0.000 1.155 26 Y CA -3.546 54.569 58.100 0.026 0.000 1.046 26 Y CB -0.410 38.092 38.460 0.070 0.000 1.303 26 Y HN 0.161 nan 8.280 nan 0.000 0.460 27 P HA 0.203 nan 4.420 nan 0.000 0.262 27 P C -0.835 176.597 177.300 0.220 0.000 1.199 27 P CA 0.410 63.618 63.100 0.180 0.000 0.763 27 P CB 0.416 32.210 31.700 0.157 0.000 0.790 28 L N 5.890 127.160 121.223 0.079 0.000 2.379 28 L HA 0.479 4.848 4.340 0.049 0.000 0.269 28 L C -1.401 175.452 176.870 -0.029 0.000 1.084 28 L CA -2.033 52.831 54.840 0.040 0.000 0.802 28 L CB 0.432 42.452 42.059 -0.066 0.000 1.175 28 L HN 0.316 nan 8.230 nan 0.000 0.448 29 P HA 0.042 nan 4.420 nan 0.000 0.272 29 P C -0.832 176.371 177.300 -0.162 0.000 1.240 29 P CA -0.508 62.480 63.100 -0.187 0.000 0.791 29 P CB 0.665 32.142 31.700 -0.372 0.000 0.978 30 E N 2.185 122.316 120.200 -0.115 0.000 2.366 30 E HA 0.087 4.467 4.350 0.049 0.000 0.266 30 E C -1.686 174.849 176.600 -0.108 0.000 1.015 30 E CA -1.719 54.627 56.400 -0.089 0.000 0.906 30 E CB 0.115 29.778 29.700 -0.061 0.000 0.979 30 E HN 0.279 nan 8.360 nan 0.000 0.443 31 P HA 0.065 nan 4.420 nan 0.000 0.267 31 P C -2.456 174.805 177.300 -0.064 0.000 1.209 31 P CA -0.889 62.158 63.100 -0.087 0.000 0.763 31 P CB 0.432 32.091 31.700 -0.069 0.000 0.816 32 P HA 0.109 nan 4.420 nan 0.000 0.277 32 P C -0.148 177.137 177.300 -0.025 0.000 1.271 32 P CA -0.425 62.651 63.100 -0.040 0.000 0.795 32 P CB 0.688 32.365 31.700 -0.038 0.000 1.101 33 S N -0.377 115.314 115.700 -0.016 0.000 2.548 33 S HA 0.374 4.873 4.470 0.049 0.000 0.277 33 S C 0.003 174.603 174.600 -0.000 0.000 1.315 33 S CA -0.596 57.599 58.200 -0.008 0.000 1.050 33 S CB -0.603 62.594 63.200 -0.005 0.000 0.918 33 S HN 0.360 nan 8.310 nan 0.000 0.497 34 V N 3.645 123.562 119.914 0.005 0.000 2.823 34 V HA 0.820 4.969 4.120 0.049 0.000 0.312 34 V C -2.426 173.684 176.094 0.026 0.000 1.072 34 V CA -2.091 60.218 62.300 0.016 0.000 0.937 34 V CB 1.231 33.062 31.823 0.013 0.000 1.013 34 V HN 0.814 nan 8.190 nan 0.000 0.430 35 P HA 0.276 nan 4.420 nan 0.000 0.276 35 P C -0.155 177.187 177.300 0.070 0.000 1.252 35 P CA -0.124 63.004 63.100 0.046 0.000 0.802 35 P CB 1.352 33.080 31.700 0.047 0.000 1.035 36 S N 0.651 116.389 115.700 0.064 0.000 2.510 36 S HA 0.065 4.564 4.470 0.049 0.000 0.279 36 S C 0.831 175.512 174.600 0.135 0.000 1.284 36 S CA -0.594 57.659 58.200 0.088 0.000 1.059 36 S CB -0.658 62.572 63.200 0.051 0.000 0.901 36 S HN 0.396 nan 8.310 nan 0.000 0.491 37 F N 5.648 125.599 119.950 0.001 0.000 2.098 37 F HA 0.058 4.615 4.527 0.051 0.000 0.294 37 F C 2.211 178.013 175.800 0.003 0.000 1.107 37 F CA 1.987 59.989 58.000 0.002 0.000 1.234 37 F CB -0.471 38.531 39.000 0.004 0.000 1.002 37 F HN 0.738 nan 8.300 nan 0.000 0.472 38 K N 0.186 120.629 120.400 0.073 0.000 2.020 38 K HA -0.233 4.116 4.320 0.049 0.000 0.212 38 K C 2.034 178.584 176.600 -0.083 0.000 1.050 38 K CA 1.930 58.192 56.287 -0.043 0.000 0.929 38 K CB -0.328 32.194 32.500 0.036 0.000 0.714 38 K HN 0.181 nan 8.250 nan 0.000 0.443 39 E N 0.299 120.477 120.200 -0.035 0.000 2.085 39 E HA -0.197 4.183 4.350 0.049 0.000 0.194 39 E C 1.961 178.523 176.600 -0.064 0.000 0.994 39 E CA 1.344 57.721 56.400 -0.040 0.000 0.801 39 E CB -0.317 29.375 29.700 -0.014 0.000 0.743 39 E HN 0.494 nan 8.360 nan 0.000 0.453 40 A N 1.023 123.796 122.820 -0.079 0.000 1.902 40 A HA -0.119 4.230 4.320 0.049 0.000 0.217 40 A C 2.351 179.851 177.584 -0.140 0.000 1.181 40 A CA 1.032 53.013 52.037 -0.093 0.000 0.623 40 A CB -0.606 18.345 19.000 -0.081 0.000 0.818 40 A HN 0.196 nan 8.150 nan 0.000 0.443 41 L N -0.821 120.267 121.223 -0.225 0.000 2.291 41 L HA -0.013 4.356 4.340 0.049 0.000 0.214 41 L C 1.736 178.526 176.870 -0.134 0.000 1.120 41 L CA 0.515 55.219 54.840 -0.228 0.000 0.799 41 L CB -0.376 41.469 42.059 -0.357 0.000 0.925 41 L HN 0.331 nan 8.230 nan 0.000 0.446 42 L N -0.554 120.604 121.223 -0.108 0.000 2.612 42 L HA 0.075 4.444 4.340 0.049 0.000 0.230 42 L C 1.130 177.965 176.870 -0.059 0.000 1.140 42 L CA -0.131 54.664 54.840 -0.075 0.000 0.896 42 L CB -0.264 41.755 42.059 -0.067 0.000 1.065 42 L HN 0.174 nan 8.230 nan 0.000 0.447 43 R N 0.524 120.988 120.500 -0.060 0.000 2.801 43 R HA 0.134 4.503 4.340 0.049 0.000 0.273 43 R C -2.063 174.212 176.300 -0.040 0.000 1.080 43 R CA -1.562 54.511 56.100 -0.045 0.000 1.197 43 R CB -0.338 29.936 30.300 -0.044 0.000 1.109 43 R HN -0.145 nan 8.270 nan 0.000 0.535 44 P HA 0.013 nan 4.420 nan 0.000 0.262 44 P C -0.277 177.007 177.300 -0.027 0.000 1.182 44 P CA 0.958 64.042 63.100 -0.027 0.000 0.761 44 P CB 0.531 32.218 31.700 -0.022 0.000 0.795 45 G N 2.251 111.036 108.800 -0.024 0.000 2.781 45 G HA2 -0.176 3.814 3.960 0.049 0.000 0.683 45 G HA3 -0.176 3.814 3.960 0.049 0.000 0.683 45 G C -0.978 173.905 174.900 -0.029 0.000 1.390 45 G CA -0.943 44.143 45.100 -0.023 0.000 0.850 45 G HN 0.662 nan 8.290 nan 0.000 0.557 46 L N 1.103 122.309 121.223 -0.029 0.000 2.562 46 L HA 0.508 4.878 4.340 0.049 0.000 0.271 46 L C 0.976 177.812 176.870 -0.057 0.000 1.167 46 L CA 0.515 55.332 54.840 -0.038 0.000 0.917 46 L CB 0.222 42.252 42.059 -0.050 0.000 1.187 46 L HN 0.735 nan 8.230 nan 0.000 0.482 47 S N 3.785 119.446 115.700 -0.064 0.000 2.586 47 S HA 0.569 5.068 4.470 0.049 0.000 0.274 47 S C -0.408 174.133 174.600 -0.098 0.000 1.281 47 S CA -0.721 57.430 58.200 -0.082 0.000 1.035 47 S CB 1.534 64.673 63.200 -0.101 0.000 0.962 47 S HN 0.458 nan 8.310 nan 0.000 0.512 48 V N 3.680 123.535 119.914 -0.099 0.000 2.417 48 V HA 0.398 4.547 4.120 0.049 0.000 0.291 48 V C -0.333 175.692 176.094 -0.115 0.000 1.024 48 V CA -0.543 61.688 62.300 -0.114 0.000 0.861 48 V CB 1.233 32.987 31.823 -0.115 0.000 0.985 48 V HN 0.754 nan 8.190 nan 0.000 0.436 49 I N 4.673 125.177 120.570 -0.109 0.000 2.291 49 I HA 0.518 4.717 4.170 0.049 0.000 0.290 49 I C 0.701 176.727 176.117 -0.153 0.000 1.050 49 I CA -0.173 61.080 61.300 -0.079 0.000 1.245 49 I CB 1.261 39.263 38.000 0.002 0.000 1.405 49 I HN 0.684 nan 8.210 nan 0.000 0.478 50 A N 6.117 128.773 122.820 -0.273 0.000 2.366 50 A HA 0.383 4.732 4.320 0.049 0.000 0.272 50 A C -0.106 177.212 177.584 -0.444 0.000 1.135 50 A CA -0.306 51.362 52.037 -0.615 0.000 0.804 50 A CB 0.513 18.744 19.000 -1.281 0.000 1.064 50 A HN 0.755 nan 8.150 nan 0.000 0.499 51 E N 2.121 122.144 120.200 -0.296 0.000 2.171 51 E HA 0.492 4.871 4.350 0.049 0.000 0.271 51 E C -1.379 175.364 176.600 0.239 0.000 0.916 51 E CA -0.604 55.797 56.400 0.001 0.000 0.774 51 E CB 1.480 31.182 29.700 0.003 0.000 1.128 51 E HN 0.387 nan 8.360 nan 0.000 0.403 52 V N 5.482 125.555 119.914 0.265 0.000 2.353 52 V HA 0.247 4.396 4.120 0.049 0.000 0.264 52 V C -0.118 176.064 176.094 0.147 0.000 1.049 52 V CA -0.065 62.378 62.300 0.239 0.000 0.896 52 V CB 0.545 32.466 31.823 0.164 0.000 1.025 52 V HN 0.562 nan 8.190 nan 0.000 0.475 53 K N 4.491 124.982 120.400 0.152 0.000 2.668 53 K HA 0.401 4.750 4.320 0.049 0.000 0.246 53 K C 0.747 177.428 176.600 0.134 0.000 0.976 53 K CA -0.654 55.727 56.287 0.157 0.000 0.902 53 K CB 1.219 33.829 32.500 0.184 0.000 1.172 53 K HN 0.486 nan 8.250 nan 0.000 0.452 54 R N 2.298 122.867 120.500 0.115 0.000 2.115 54 R HA -0.070 4.300 4.340 0.049 0.000 0.230 54 R C 0.114 176.453 176.300 0.064 0.000 1.111 54 R CA 1.648 57.793 56.100 0.075 0.000 0.976 54 R CB 0.290 30.625 30.300 0.057 0.000 0.870 54 R HN 0.791 nan 8.270 nan 0.000 0.445 55 Q N -1.636 118.213 119.800 0.083 0.000 2.738 55 Q HA 0.356 4.725 4.340 0.049 0.000 0.301 55 Q C -1.666 174.315 176.000 -0.033 0.000 0.901 55 Q CA -1.015 54.799 55.803 0.019 0.000 0.756 55 Q CB 1.734 30.457 28.738 -0.024 0.000 1.463 55 Q HN 0.076 nan 8.270 nan 0.000 0.432 56 S N -1.690 113.912 115.700 -0.164 0.000 2.588 56 S HA 0.526 5.025 4.470 0.049 0.000 0.269 56 S C -2.642 171.755 174.600 -0.338 0.000 1.157 56 S CA -0.899 57.048 58.200 -0.421 0.000 0.824 56 S CB 1.691 64.835 63.200 -0.092 0.000 1.126 56 S HN 0.466 nan 8.310 nan 0.000 0.464 57 P HA -0.013 nan 4.420 nan 0.000 0.215 57 P C 1.343 178.572 177.300 -0.117 0.000 1.153 57 P CA 1.490 64.456 63.100 -0.224 0.000 0.853 57 P CB -0.029 31.554 31.700 -0.196 0.000 0.788 58 S N -0.804 114.847 115.700 -0.081 0.000 2.406 58 S HA -0.071 4.428 4.470 0.049 0.000 0.228 58 S C 1.512 176.090 174.600 -0.037 0.000 1.020 58 S CA 1.034 59.209 58.200 -0.041 0.000 0.965 58 S CB -0.482 62.707 63.200 -0.018 0.000 0.798 58 S HN 0.244 nan 8.310 nan 0.000 0.488 59 E N 0.220 120.396 120.200 -0.040 0.000 2.431 59 E HA 0.299 4.678 4.350 0.049 0.000 0.200 59 E C 1.359 177.940 176.600 -0.031 0.000 0.995 59 E CA 0.522 56.907 56.400 -0.025 0.000 0.915 59 E CB 0.203 29.901 29.700 -0.004 0.000 0.930 59 E HN 0.409 nan 8.360 nan 0.000 0.496 60 G N 1.884 110.652 108.800 -0.054 0.000 2.525 60 G HA2 -0.303 3.686 3.960 0.049 0.000 0.248 60 G HA3 -0.303 3.686 3.960 0.049 0.000 0.248 60 G C -0.476 174.401 174.900 -0.039 0.000 1.238 60 G CA -0.140 44.930 45.100 -0.050 0.000 0.926 60 G HN 0.208 nan 8.290 nan 0.000 0.574 61 L N 1.812 123.020 121.223 -0.025 0.000 2.385 61 L HA 0.544 4.913 4.340 0.049 0.000 0.281 61 L C 1.525 178.395 176.870 0.000 0.000 1.106 61 L CA 0.407 55.240 54.840 -0.012 0.000 0.856 61 L CB 0.049 42.103 42.059 -0.009 0.000 1.186 61 L HN 0.518 nan 8.230 nan 0.000 0.453 62 I N 3.065 123.642 120.570 0.012 0.000 2.235 62 I HA 0.056 4.255 4.170 0.049 0.000 0.241 62 I C 0.643 176.774 176.117 0.024 0.000 1.085 62 I CA 0.444 61.759 61.300 0.024 0.000 1.378 62 I CB -0.026 38.002 38.000 0.046 0.000 1.076 62 I HN 0.638 nan 8.210 nan 0.000 0.415 63 R N 0.516 121.031 120.500 0.025 0.000 2.633 63 R HA 0.170 4.539 4.340 0.049 0.000 0.255 63 R C -1.646 174.662 176.300 0.013 0.000 1.106 63 R CA -0.380 55.731 56.100 0.017 0.000 0.959 63 R CB 1.155 31.467 30.300 0.020 0.000 1.259 63 R HN -0.119 nan 8.270 nan 0.000 0.453 64 E N 2.893 123.097 120.200 0.005 0.000 2.001 64 E HA 0.333 4.712 4.350 0.049 0.000 0.279 64 E C -1.053 175.544 176.600 -0.005 0.000 1.045 64 E CA -0.206 56.195 56.400 0.002 0.000 0.833 64 E CB 1.464 31.164 29.700 0.000 0.000 1.077 64 E HN 0.320 nan 8.360 nan 0.000 0.397 65 V N 2.819 122.728 119.914 -0.007 0.000 3.048 65 V HA 0.131 4.280 4.120 0.049 0.000 0.303 65 V C -1.132 174.949 176.094 -0.022 0.000 1.214 65 V CA -1.028 61.260 62.300 -0.021 0.000 0.984 65 V CB 2.686 34.486 31.823 -0.038 0.000 1.054 65 V HN 0.572 nan 8.190 nan 0.000 0.430 66 D N 7.130 127.514 120.400 -0.027 0.000 2.450 66 D HA 0.267 4.936 4.640 0.049 0.000 0.247 66 D C -1.187 175.094 176.300 -0.032 0.000 1.162 66 D CA -0.793 53.194 54.000 -0.022 0.000 0.879 66 D CB 1.660 42.447 40.800 -0.021 0.000 1.163 66 D HN 0.420 nan 8.370 nan 0.000 0.472 67 P HA -0.177 nan 4.420 nan 0.000 0.218 67 P C 1.327 178.614 177.300 -0.021 0.000 1.148 67 P CA 0.657 63.750 63.100 -0.013 0.000 0.822 67 P CB 0.250 31.955 31.700 0.009 0.000 0.784 68 V N 0.864 120.769 119.914 -0.015 0.000 2.379 68 V HA -0.177 3.972 4.120 0.049 0.000 0.245 68 V C 2.839 178.911 176.094 -0.037 0.000 1.044 68 V CA 1.968 64.261 62.300 -0.012 0.000 1.036 68 V CB -1.257 30.566 31.823 -0.002 0.000 0.664 68 V HN 0.171 nan 8.190 nan 0.000 0.453 69 E N 0.422 120.593 120.200 -0.050 0.000 2.110 69 E HA -0.225 4.154 4.350 0.049 0.000 0.193 69 E C 2.178 178.698 176.600 -0.133 0.000 0.988 69 E CA 1.423 57.782 56.400 -0.069 0.000 0.804 69 E CB -0.212 29.453 29.700 -0.058 0.000 0.745 69 E HN 0.566 nan 8.360 nan 0.000 0.458 70 A N 1.088 123.798 122.820 -0.184 0.000 1.873 70 A HA -0.040 4.309 4.320 0.049 0.000 0.215 70 A C 2.411 179.694 177.584 -0.501 0.000 1.186 70 A CA 1.662 53.459 52.037 -0.400 0.000 0.616 70 A CB -0.802 17.982 19.000 -0.360 0.000 0.823 70 A HN 0.415 nan 8.150 nan 0.000 0.442 71 A N -0.288 122.422 122.820 -0.184 0.000 1.902 71 A HA -0.031 4.318 4.320 0.049 0.000 0.217 71 A C 2.168 179.768 177.584 0.026 0.000 1.181 71 A CA 1.477 53.521 52.037 0.011 0.000 0.623 71 A CB -0.599 18.439 19.000 0.063 0.000 0.818 71 A HN 0.464 nan 8.150 nan 0.000 0.443 72 L N -0.892 120.318 121.223 -0.021 0.000 2.093 72 L HA -0.179 4.190 4.340 0.049 0.000 0.208 72 L C 3.084 179.953 176.870 -0.001 0.000 1.085 72 L CA 0.974 55.814 54.840 0.000 0.000 0.755 72 L CB -0.488 41.564 42.059 -0.011 0.000 0.904 72 L HN 0.450 nan 8.230 nan 0.000 0.435 73 A N -0.756 122.026 122.820 -0.063 0.000 1.898 73 A HA -0.221 4.128 4.320 0.049 0.000 0.216 73 A C 2.050 179.671 177.584 0.061 0.000 1.181 73 A CA 1.329 53.336 52.037 -0.050 0.000 0.620 73 A CB -0.721 18.192 19.000 -0.144 0.000 0.819 73 A HN 0.315 nan 8.150 nan 0.000 0.442 74 Y N -0.006 120.302 120.300 0.014 0.000 2.145 74 Y HA -0.107 4.472 4.550 0.048 0.000 0.286 74 Y C 2.986 178.893 175.900 0.012 0.000 1.145 74 Y CA 0.345 58.453 58.100 0.014 0.000 1.148 74 Y CB -1.221 37.251 38.460 0.019 0.000 0.981 74 Y HN 0.333 nan 8.280 nan 0.000 0.507 75 A N 0.051 122.983 122.820 0.187 0.000 1.865 75 A HA -0.236 4.113 4.320 0.049 0.000 0.217 75 A C 2.376 180.004 177.584 0.073 0.000 1.191 75 A CA 1.979 54.079 52.037 0.104 0.000 0.623 75 A CB -0.767 18.280 19.000 0.078 0.000 0.826 75 A HN 0.389 nan 8.150 nan 0.000 0.444 76 R N -0.723 119.815 120.500 0.063 0.000 2.237 76 R HA -0.066 4.303 4.340 0.049 0.000 0.219 76 R C 1.883 178.212 176.300 0.048 0.000 1.080 76 R CA 0.940 57.066 56.100 0.044 0.000 0.995 76 R CB -0.390 29.928 30.300 0.031 0.000 0.875 76 R HN 0.502 nan 8.270 nan 0.000 0.462 77 G N -1.488 107.356 108.800 0.074 0.000 2.920 77 G HA2 0.113 4.102 3.960 0.049 0.000 0.208 77 G HA3 0.113 4.102 3.960 0.049 0.000 0.208 77 G C 0.762 175.692 174.900 0.051 0.000 1.159 77 G CA 0.425 45.568 45.100 0.073 0.000 0.784 77 G HN 0.486 nan 8.290 nan 0.000 0.535 78 G N -1.442 107.384 108.800 0.043 0.000 2.148 78 G HA2 0.166 4.155 3.960 0.049 0.000 0.203 78 G HA3 0.166 4.155 3.960 0.049 0.000 0.203 78 G C 0.465 175.367 174.900 0.003 0.000 0.993 78 G CA 0.089 45.200 45.100 0.018 0.000 0.661 78 G HN 1.250 nan 8.290 nan 0.000 0.518 79 A N -0.099 122.728 122.820 0.012 0.000 2.462 79 A HA 0.667 5.016 4.320 0.049 0.000 0.243 79 A C 1.256 178.832 177.584 -0.014 0.000 1.076 79 A CA 0.855 52.877 52.037 -0.025 0.000 0.773 79 A CB 0.217 19.198 19.000 -0.032 0.000 1.010 79 A HN 0.459 nan 8.150 nan 0.000 0.493 80 R N 0.576 121.052 120.500 -0.039 0.000 2.280 80 R HA 0.361 4.731 4.340 0.049 0.000 0.195 80 R C 0.293 176.580 176.300 -0.022 0.000 0.935 80 R CA 0.931 57.008 56.100 -0.039 0.000 1.033 80 R CB 0.272 30.529 30.300 -0.073 0.000 0.964 80 R HN 0.839 nan 8.270 nan 0.000 0.489 81 A N -0.180 122.638 122.820 -0.004 0.000 2.612 81 A HA 0.563 4.912 4.320 0.049 0.000 0.293 81 A C -1.504 176.119 177.584 0.066 0.000 1.075 81 A CA -0.578 51.503 52.037 0.073 0.000 0.680 81 A CB 1.755 20.837 19.000 0.136 0.000 1.279 81 A HN -0.068 nan 8.150 nan 0.000 0.411 82 V N 1.009 120.986 119.914 0.105 0.000 2.588 82 V HA 0.687 4.836 4.120 0.049 0.000 0.304 82 V C 0.269 176.413 176.094 0.083 0.000 1.042 82 V CA -0.437 61.914 62.300 0.084 0.000 0.877 82 V CB 1.854 33.759 31.823 0.137 0.000 0.996 82 V HN 1.039 nan 8.190 nan 0.000 0.425 83 S N 4.065 119.796 115.700 0.052 0.000 2.480 83 S HA 0.711 5.210 4.470 0.049 0.000 0.286 83 S C -0.790 173.831 174.600 0.036 0.000 1.180 83 S CA -0.440 57.776 58.200 0.026 0.000 1.075 83 S CB 1.259 64.460 63.200 0.002 0.000 0.996 83 S HN 0.503 nan 8.310 nan 0.000 0.487 84 V N 6.330 126.248 119.914 0.007 0.000 2.409 84 V HA 0.393 4.542 4.120 0.049 0.000 0.291 84 V C -0.326 175.752 176.094 -0.026 0.000 1.020 84 V CA -0.972 61.337 62.300 0.015 0.000 0.848 84 V CB 1.511 33.344 31.823 0.018 0.000 0.990 84 V HN 0.776 nan 8.190 nan 0.000 0.430 85 L N 5.206 126.420 121.223 -0.014 0.000 2.410 85 L HA 0.266 4.635 4.340 0.049 0.000 0.273 85 L C 1.342 178.203 176.870 -0.016 0.000 1.144 85 L CA 0.813 55.624 54.840 -0.048 0.000 0.863 85 L CB 1.310 43.373 42.059 0.006 0.000 1.140 85 L HN 0.957 nan 8.230 nan 0.000 0.463 86 T N -1.470 113.063 114.554 -0.035 0.000 3.040 86 T HA 0.112 4.492 4.350 0.049 0.000 0.266 86 T C 0.563 175.271 174.700 0.015 0.000 1.005 86 T CA -0.407 61.680 62.100 -0.022 0.000 0.906 86 T CB 0.394 69.228 68.868 -0.055 0.000 1.082 86 T HN 0.386 nan 8.240 nan 0.000 0.531 87 E N 3.773 124.016 120.200 0.071 0.000 2.299 87 E HA 0.147 4.526 4.350 0.049 0.000 0.272 87 E C -1.682 174.990 176.600 0.119 0.000 1.043 87 E CA -2.095 54.402 56.400 0.162 0.000 0.895 87 E CB 1.637 31.553 29.700 0.361 0.000 1.011 87 E HN 0.173 nan 8.360 nan 0.000 0.432 88 P HA -0.037 nan 4.420 nan 0.000 0.228 88 P C 0.772 177.968 177.300 -0.172 0.000 1.166 88 P CA 0.673 63.682 63.100 -0.152 0.000 0.812 88 P CB 0.432 31.956 31.700 -0.293 0.000 0.857 89 H N 0.088 119.200 119.070 0.069 0.000 2.372 89 H HA 0.166 4.751 4.556 0.048 0.000 0.301 89 H C 1.754 177.077 175.328 -0.009 0.000 1.065 89 H CA 1.082 57.143 56.048 0.021 0.000 1.364 89 H CB 0.202 29.963 29.762 -0.003 0.000 1.406 89 H HN 0.075 nan 8.280 nan 0.000 0.521 90 R N -0.688 119.875 120.500 0.106 0.000 2.394 90 R HA 0.121 4.490 4.340 0.049 0.000 0.220 90 R C 0.989 177.116 176.300 -0.287 0.000 0.887 90 R CA 0.033 56.065 56.100 -0.114 0.000 1.034 90 R CB 0.031 30.195 30.300 -0.227 0.000 1.179 90 R HN 0.209 nan 8.270 nan 0.000 0.561 91 F N 0.158 120.140 119.950 0.054 0.000 2.678 91 F HA 0.285 4.841 4.527 0.048 0.000 0.305 91 F C 1.351 177.171 175.800 0.034 0.000 1.090 91 F CA 0.378 58.414 58.000 0.059 0.000 1.272 91 F CB 0.548 39.609 39.000 0.102 0.000 1.060 91 F HN 0.174 nan 8.300 nan 0.000 0.576 92 G N 1.011 109.891 108.800 0.134 0.000 2.203 92 G HA2 -0.214 3.775 3.960 0.049 0.000 0.263 92 G HA3 -0.214 3.775 3.960 0.049 0.000 0.263 92 G C 0.676 175.619 174.900 0.072 0.000 1.012 92 G CA 0.097 45.240 45.100 0.072 0.000 0.749 92 G HN 0.715 nan 8.290 nan 0.000 0.512 93 G N -1.144 107.714 108.800 0.096 0.000 2.557 93 G HA2 0.954 4.943 3.960 0.049 0.000 0.302 93 G HA3 0.954 4.943 3.960 0.049 0.000 0.302 93 G C 0.068 174.971 174.900 0.005 0.000 1.311 93 G CA 0.537 45.671 45.100 0.056 0.000 1.030 93 G HN 1.831 nan 8.290 nan 0.000 0.509 94 S N -1.897 113.793 115.700 -0.016 0.000 2.615 94 S HA 0.279 4.779 4.470 0.049 0.000 0.268 94 S C 0.298 174.852 174.600 -0.077 0.000 1.146 94 S CA -0.440 57.730 58.200 -0.050 0.000 0.818 94 S CB 1.218 64.389 63.200 -0.048 0.000 1.111 94 S HN 0.822 nan 8.310 nan 0.000 0.465 95 L N 0.934 122.080 121.223 -0.129 0.000 2.141 95 L HA 0.238 4.607 4.340 0.049 0.000 0.209 95 L C 2.078 178.831 176.870 -0.194 0.000 1.094 95 L CA 1.567 56.266 54.840 -0.235 0.000 0.763 95 L CB -0.904 40.919 42.059 -0.394 0.000 0.908 95 L HN 0.827 nan 8.230 nan 0.000 0.437 96 L N -0.478 120.678 121.223 -0.112 0.000 2.079 96 L HA -0.215 4.154 4.340 0.049 0.000 0.210 96 L C 1.994 178.860 176.870 -0.005 0.000 1.081 96 L CA 1.801 56.620 54.840 -0.034 0.000 0.752 96 L CB -0.968 41.081 42.059 -0.017 0.000 0.896 96 L HN 0.296 nan 8.230 nan 0.000 0.433 97 D N -0.592 119.798 120.400 -0.017 0.000 2.104 97 D HA -0.218 4.451 4.640 0.049 0.000 0.194 97 D C 2.166 178.476 176.300 0.016 0.000 0.994 97 D CA 1.660 55.662 54.000 0.004 0.000 0.830 97 D CB -0.294 40.508 40.800 0.004 0.000 0.959 97 D HN 0.350 nan 8.370 nan 0.000 0.452 98 L N 1.213 122.436 121.223 0.000 0.000 2.046 98 L HA -0.136 4.234 4.340 0.049 0.000 0.208 98 L C 2.081 179.001 176.870 0.083 0.000 1.077 98 L CA 1.809 56.664 54.840 0.026 0.000 0.747 98 L CB -0.474 41.581 42.059 -0.006 0.000 0.896 98 L HN -0.113 nan 8.230 nan 0.000 0.432 99 K N -0.591 119.881 120.400 0.119 0.000 2.032 99 K HA -0.220 4.129 4.320 0.049 0.000 0.209 99 K C 2.274 178.946 176.600 0.120 0.000 1.048 99 K CA 1.780 58.194 56.287 0.212 0.000 0.927 99 K CB -0.125 32.551 32.500 0.293 0.000 0.712 99 K HN 0.322 nan 8.250 nan 0.000 0.441 100 R N 0.083 120.631 120.500 0.081 0.000 2.075 100 R HA -0.076 4.293 4.340 0.049 0.000 0.232 100 R C 2.344 178.673 176.300 0.048 0.000 1.126 100 R CA 1.340 57.473 56.100 0.055 0.000 0.963 100 R CB -0.318 30.005 30.300 0.038 0.000 0.858 100 R HN 0.059 nan 8.270 nan 0.000 0.435 101 V N 1.196 121.140 119.914 0.049 0.000 2.343 101 V HA -0.253 3.896 4.120 0.049 0.000 0.247 101 V C 2.394 178.520 176.094 0.053 0.000 1.051 101 V CA 1.909 64.238 62.300 0.048 0.000 1.036 101 V CB -0.490 31.365 31.823 0.054 0.000 0.654 101 V HN 0.227 nan 8.190 nan 0.000 0.451 102 R N 0.900 121.437 120.500 0.063 0.000 2.091 102 R HA -0.204 4.165 4.340 0.049 0.000 0.238 102 R C 2.181 178.509 176.300 0.046 0.000 1.136 102 R CA 2.226 58.362 56.100 0.059 0.000 0.959 102 R CB -0.560 29.785 30.300 0.075 0.000 0.856 102 R HN 0.631 nan 8.270 nan 0.000 0.437 103 E N -1.022 119.206 120.200 0.046 0.000 2.208 103 E HA -0.066 4.313 4.350 0.049 0.000 0.193 103 E C 1.534 178.151 176.600 0.029 0.000 0.988 103 E CA 0.858 57.278 56.400 0.033 0.000 0.828 103 E CB -0.041 29.679 29.700 0.033 0.000 0.763 103 E HN 0.484 nan 8.360 nan 0.000 0.478 104 A N 0.756 123.595 122.820 0.031 0.000 1.930 104 A HA 0.061 4.410 4.320 0.049 0.000 0.215 104 A C 1.202 178.803 177.584 0.028 0.000 1.176 104 A CA 0.992 53.044 52.037 0.026 0.000 0.632 104 A CB -0.092 18.922 19.000 0.024 0.000 0.819 104 A HN 0.203 nan 8.150 nan 0.000 0.445 105 V N -4.361 115.575 119.914 0.036 0.000 3.158 105 V HA 0.597 4.746 4.120 0.049 0.000 0.315 105 V C -0.281 175.836 176.094 0.038 0.000 1.148 105 V CA -0.501 61.822 62.300 0.039 0.000 1.042 105 V CB 1.654 33.508 31.823 0.052 0.000 1.101 105 V HN 0.135 nan 8.190 nan 0.000 0.448 106 D N 0.116 120.539 120.400 0.038 0.000 2.417 106 D HA 0.294 4.963 4.640 0.049 0.000 0.207 106 D C 0.815 177.141 176.300 0.043 0.000 1.075 106 D CA 0.239 54.260 54.000 0.035 0.000 0.851 106 D CB 0.407 41.224 40.800 0.027 0.000 0.976 106 D HN 0.469 nan 8.370 nan 0.000 0.505 107 L N 1.887 123.141 121.223 0.051 0.000 2.482 107 L HA 0.135 4.504 4.340 0.049 0.000 0.273 107 L C -2.035 174.882 176.870 0.079 0.000 1.228 107 L CA -1.333 53.544 54.840 0.061 0.000 0.827 107 L CB -0.258 41.842 42.059 0.068 0.000 1.099 107 L HN -0.303 nan 8.230 nan 0.000 0.494 108 P HA 0.172 nan 4.420 nan 0.000 0.271 108 P C -0.930 176.465 177.300 0.159 0.000 1.216 108 P CA 0.100 63.291 63.100 0.151 0.000 0.771 108 P CB 0.556 32.403 31.700 0.244 0.000 0.864 109 L N 2.959 124.239 121.223 0.094 0.000 2.334 109 L HA 0.589 4.958 4.340 0.049 0.000 0.273 109 L C -0.240 176.596 176.870 -0.056 0.000 1.013 109 L CA -1.101 53.769 54.840 0.050 0.000 0.816 109 L CB 1.544 43.625 42.059 0.036 0.000 1.278 109 L HN 0.220 nan 8.230 nan 0.000 0.431 110 L N 3.045 124.225 121.223 -0.071 0.000 2.325 110 L HA 0.468 4.837 4.340 0.049 0.000 0.281 110 L C -0.191 176.602 176.870 -0.130 0.000 1.004 110 L CA -0.224 54.496 54.840 -0.200 0.000 0.823 110 L CB 1.428 43.382 42.059 -0.176 0.000 1.236 110 L HN 0.534 nan 8.230 nan 0.000 0.415 111 R N 3.893 124.304 120.500 -0.148 0.000 2.248 111 R HA 0.246 4.615 4.340 0.049 0.000 0.328 111 R C -0.732 175.479 176.300 -0.150 0.000 1.067 111 R CA -0.494 55.536 56.100 -0.117 0.000 0.924 111 R CB 0.462 30.701 30.300 -0.101 0.000 1.013 111 R HN 0.585 nan 8.270 nan 0.000 0.454 112 K N 3.610 123.918 120.400 -0.154 0.000 2.268 112 K HA 0.179 4.528 4.320 0.049 0.000 0.276 112 K C -1.226 175.209 176.600 -0.276 0.000 1.080 112 K CA -0.252 55.895 56.287 -0.233 0.000 0.910 112 K CB 0.629 32.995 32.500 -0.223 0.000 1.163 112 K HN 0.582 nan 8.250 nan 0.000 0.465 113 D N 2.208 122.408 120.400 -0.334 0.000 2.946 113 D HA 0.298 4.968 4.640 0.049 0.000 0.337 113 D C -1.253 174.768 176.300 -0.466 0.000 1.332 113 D CA -0.504 53.344 54.000 -0.254 0.000 0.935 113 D CB 0.679 41.453 40.800 -0.044 0.000 1.440 113 D HN 0.237 nan 8.370 nan 0.000 0.540 114 F N 1.182 121.100 119.950 -0.054 0.000 2.310 114 F HA 0.323 4.878 4.527 0.047 0.000 0.365 114 F C 0.317 176.112 175.800 -0.008 0.000 1.080 114 F CA -0.735 57.246 58.000 -0.031 0.000 1.187 114 F CB 1.352 40.351 39.000 -0.003 0.000 1.465 114 F HN -0.107 nan 8.300 nan 0.000 0.496 115 V N 3.939 123.882 119.914 0.049 0.000 2.425 115 V HA 0.046 4.195 4.120 0.049 0.000 0.276 115 V C 0.764 176.886 176.094 0.047 0.000 1.017 115 V CA 0.229 62.572 62.300 0.070 0.000 1.062 115 V CB 0.550 32.407 31.823 0.056 0.000 0.997 115 V HN 0.642 nan 8.190 nan 0.000 0.476 116 V N 0.444 120.428 119.914 0.116 0.000 3.276 116 V HA 0.550 4.700 4.120 0.049 0.000 0.319 116 V C 0.013 176.228 176.094 0.202 0.000 1.476 116 V CA -0.114 62.237 62.300 0.084 0.000 1.097 116 V CB 0.499 32.373 31.823 0.085 0.000 0.988 116 V HN 0.798 nan 8.190 nan 0.000 0.473 117 D N 0.065 120.658 120.400 0.321 0.000 2.769 117 D HA 0.329 4.999 4.640 0.049 0.000 0.219 117 D C -2.696 173.779 176.300 0.291 0.000 1.245 117 D CA -0.941 53.250 54.000 0.319 0.000 0.801 117 D CB 3.071 44.007 40.800 0.226 0.000 1.598 117 D HN -0.135 nan 8.370 nan 0.000 0.485 118 P HA -0.032 nan 4.420 nan 0.000 0.219 118 P C 1.363 178.682 177.300 0.032 0.000 1.146 118 P CA 0.618 63.679 63.100 -0.065 0.000 0.808 118 P CB -0.024 31.571 31.700 -0.176 0.000 0.779 119 F N -0.184 119.759 119.950 -0.013 0.000 2.171 119 F HA -0.174 4.375 4.527 0.036 0.000 0.300 119 F C 2.024 177.820 175.800 -0.006 0.000 1.090 119 F CA 1.451 59.435 58.000 -0.026 0.000 1.293 119 F CB -0.468 38.518 39.000 -0.024 0.000 1.013 119 F HN -0.218 nan 8.300 nan 0.000 0.486 120 M N -0.241 119.374 119.600 0.024 0.000 2.279 120 M HA -0.208 4.301 4.480 0.049 0.000 0.264 120 M C 1.977 178.204 176.300 -0.122 0.000 1.062 120 M CA 1.320 56.592 55.300 -0.046 0.000 1.099 120 M CB -0.408 32.246 32.600 0.089 0.000 1.394 120 M HN 0.269 nan 8.290 nan 0.000 0.426 121 L N -0.537 120.628 121.223 -0.097 0.000 2.095 121 L HA -0.132 4.237 4.340 0.049 0.000 0.204 121 L C 2.247 179.019 176.870 -0.164 0.000 1.080 121 L CA 1.111 55.893 54.840 -0.097 0.000 0.759 121 L CB -0.570 41.451 42.059 -0.063 0.000 0.914 121 L HN 0.292 nan 8.230 nan 0.000 0.439 122 E N 0.155 120.207 120.200 -0.247 0.000 2.085 122 E HA -0.288 4.091 4.350 0.049 0.000 0.194 122 E C 2.021 178.433 176.600 -0.313 0.000 0.994 122 E CA 1.343 57.576 56.400 -0.278 0.000 0.801 122 E CB -0.048 29.445 29.700 -0.344 0.000 0.743 122 E HN 0.443 nan 8.360 nan 0.000 0.453 123 E N 0.494 120.397 120.200 -0.495 0.000 2.051 123 E HA -0.217 4.162 4.350 0.049 0.000 0.192 123 E C 2.096 178.692 176.600 -0.007 0.000 0.991 123 E CA 0.970 57.192 56.400 -0.297 0.000 0.799 123 E CB -0.067 29.370 29.700 -0.438 0.000 0.748 123 E HN 0.232 nan 8.360 nan 0.000 0.449 124 A N 1.160 123.933 122.820 -0.078 0.000 1.883 124 A HA -0.252 4.097 4.320 0.049 0.000 0.217 124 A C 2.147 179.736 177.584 0.008 0.000 1.186 124 A CA 1.977 53.998 52.037 -0.027 0.000 0.624 124 A CB -0.568 18.390 19.000 -0.071 0.000 0.822 124 A HN 0.120 nan 8.150 nan 0.000 0.444 125 R N 0.022 120.499 120.500 -0.037 0.000 2.081 125 R HA 0.004 4.373 4.340 0.049 0.000 0.235 125 R C 2.164 178.448 176.300 -0.027 0.000 1.131 125 R CA 1.914 57.992 56.100 -0.038 0.000 0.960 125 R CB -0.931 29.332 30.300 -0.062 0.000 0.856 125 R HN 0.398 nan 8.270 nan 0.000 0.436 126 A N -0.829 121.970 122.820 -0.036 0.000 1.972 126 A HA -0.091 4.258 4.320 0.049 0.000 0.219 126 A C 1.557 179.028 177.584 -0.187 0.000 1.169 126 A CA 1.211 53.184 52.037 -0.108 0.000 0.635 126 A CB -0.580 18.340 19.000 -0.133 0.000 0.810 126 A HN 0.383 nan 8.150 nan 0.000 0.446 127 F N -0.721 119.201 119.950 -0.046 0.000 2.692 127 F HA 0.377 4.930 4.527 0.044 0.000 0.303 127 F C 1.690 177.479 175.800 -0.019 0.000 1.114 127 F CA 0.612 58.601 58.000 -0.018 0.000 1.361 127 F CB 0.237 39.233 39.000 -0.007 0.000 1.063 127 F HN 0.350 nan 8.300 nan 0.000 0.550 128 G N 0.116 108.957 108.800 0.067 0.000 2.144 128 G HA2 -0.100 3.889 3.960 0.049 0.000 0.218 128 G HA3 -0.100 3.889 3.960 0.049 0.000 0.218 128 G C 0.266 175.185 174.900 0.031 0.000 0.988 128 G CA -0.212 44.912 45.100 0.039 0.000 0.659 128 G HN 0.605 nan 8.290 nan 0.000 0.522 129 A N 0.023 122.855 122.820 0.020 0.000 2.340 129 A HA 0.798 5.147 4.320 0.049 0.000 0.268 129 A C 1.337 178.891 177.584 -0.050 0.000 1.100 129 A CA 0.961 52.983 52.037 -0.025 0.000 0.803 129 A CB 0.868 19.836 19.000 -0.054 0.000 1.043 129 A HN 0.794 nan 8.150 nan 0.000 0.488 130 S N 0.156 115.812 115.700 -0.075 0.000 2.486 130 S HA 0.438 4.937 4.470 0.049 0.000 0.220 130 S C 0.689 175.178 174.600 -0.185 0.000 1.011 130 S CA 0.703 58.864 58.200 -0.066 0.000 0.921 130 S CB 0.062 63.283 63.200 0.034 0.000 0.785 130 S HN 1.245 nan 8.310 nan 0.000 0.517 131 A N 0.496 123.109 122.820 -0.346 0.000 2.587 131 A HA 0.882 5.231 4.320 0.049 0.000 0.293 131 A C -1.366 176.013 177.584 -0.342 0.000 1.087 131 A CA -0.480 51.274 52.037 -0.473 0.000 0.692 131 A CB 1.242 19.549 19.000 -1.155 0.000 1.291 131 A HN 0.355 nan 8.150 nan 0.000 0.407 132 A N 0.203 122.870 122.820 -0.255 0.000 2.435 132 A HA 0.717 5.066 4.320 0.049 0.000 0.304 132 A C -1.109 176.379 177.584 -0.160 0.000 1.064 132 A CA -0.518 51.412 52.037 -0.178 0.000 0.727 132 A CB 1.188 20.123 19.000 -0.109 0.000 1.284 132 A HN 1.803 nan 8.150 nan 0.000 0.415 133 L N 1.800 122.927 121.223 -0.160 0.000 2.349 133 L HA 0.609 4.978 4.340 0.049 0.000 0.275 133 L C -0.941 175.855 176.870 -0.124 0.000 1.115 133 L CA 0.168 54.916 54.840 -0.154 0.000 0.820 133 L CB 0.377 42.304 42.059 -0.220 0.000 1.135 133 L HN 0.580 nan 8.230 nan 0.000 0.445 134 L N 6.615 127.783 121.223 -0.092 0.000 2.362 134 L HA 0.515 4.884 4.340 0.049 0.000 0.275 134 L C -0.822 175.997 176.870 -0.085 0.000 0.998 134 L CA -0.569 54.226 54.840 -0.074 0.000 0.820 134 L CB 1.910 43.955 42.059 -0.024 0.000 1.270 134 L HN 0.554 nan 8.230 nan 0.000 0.415 135 I N 3.233 123.746 120.570 -0.095 0.000 2.354 135 I HA 0.156 4.356 4.170 0.049 0.000 0.286 135 I C 1.124 177.212 176.117 -0.048 0.000 1.007 135 I CA -0.491 60.769 61.300 -0.066 0.000 1.167 135 I CB 1.953 39.919 38.000 -0.057 0.000 1.320 135 I HN 0.388 nan 8.210 nan 0.000 0.458 136 V N 5.203 125.100 119.914 -0.029 0.000 2.469 136 V HA -0.304 3.845 4.120 0.049 0.000 0.251 136 V C 2.496 178.584 176.094 -0.010 0.000 1.064 136 V CA 2.349 64.636 62.300 -0.023 0.000 1.066 136 V CB -0.614 31.203 31.823 -0.011 0.000 0.667 136 V HN 0.970 nan 8.190 nan 0.000 0.461 137 A N -0.724 122.104 122.820 0.012 0.000 2.076 137 A HA -0.109 4.240 4.320 0.049 0.000 0.220 137 A C 2.164 179.759 177.584 0.018 0.000 1.160 137 A CA 1.657 53.711 52.037 0.028 0.000 0.653 137 A CB -0.304 18.729 19.000 0.055 0.000 0.801 137 A HN 0.554 nan 8.150 nan 0.000 0.455 138 L N -1.766 119.458 121.223 0.001 0.000 2.349 138 L HA 0.118 4.487 4.340 0.049 0.000 0.200 138 L C 2.267 179.099 176.870 -0.064 0.000 1.064 138 L CA 0.361 55.193 54.840 -0.013 0.000 0.821 138 L CB -0.332 41.730 42.059 0.004 0.000 1.027 138 L HN 0.289 nan 8.230 nan 0.000 0.476 139 L N -0.573 120.584 121.223 -0.110 0.000 2.209 139 L HA 0.162 4.531 4.340 0.049 0.000 0.207 139 L C 1.664 178.488 176.870 -0.078 0.000 1.094 139 L CA 0.644 55.386 54.840 -0.163 0.000 0.790 139 L CB -0.908 40.995 42.059 -0.259 0.000 0.932 139 L HN 0.437 nan 8.230 nan 0.000 0.447 140 G N 0.700 109.474 108.800 -0.043 0.000 2.583 140 G HA2 -0.349 3.641 3.960 0.049 0.000 0.292 140 G HA3 -0.349 3.641 3.960 0.049 0.000 0.292 140 G C 0.687 175.583 174.900 -0.007 0.000 1.203 140 G CA 0.376 45.466 45.100 -0.016 0.000 0.987 140 G HN 0.274 nan 8.290 nan 0.000 0.554 141 E N 0.534 120.738 120.200 0.006 0.000 2.515 141 E HA 0.079 4.458 4.350 0.049 0.000 0.201 141 E C 2.502 179.124 176.600 0.036 0.000 1.071 141 E CA 0.377 56.788 56.400 0.019 0.000 0.880 141 E CB -0.014 29.699 29.700 0.021 0.000 0.828 141 E HN 0.482 nan 8.360 nan 0.000 0.540 142 L N 0.340 121.584 121.223 0.034 0.000 2.599 142 L HA -0.024 4.345 4.340 0.049 0.000 0.230 142 L C 1.938 178.877 176.870 0.115 0.000 1.141 142 L CA 0.290 55.184 54.840 0.091 0.000 0.877 142 L CB -0.114 41.996 42.059 0.086 0.000 1.009 142 L HN 0.040 nan 8.230 nan 0.000 0.447 143 T N -0.245 114.334 114.554 0.042 0.000 2.699 143 T HA -0.184 4.195 4.350 0.049 0.000 0.268 143 T C 1.854 176.616 174.700 0.104 0.000 1.036 143 T CA 1.591 63.719 62.100 0.047 0.000 1.147 143 T CB -0.344 68.532 68.868 0.013 0.000 0.862 143 T HN 0.584 nan 8.240 nan 0.000 0.446 144 G N 0.957 109.809 108.800 0.086 0.000 2.418 144 G HA2 -0.038 3.951 3.960 0.049 0.000 0.217 144 G HA3 -0.038 3.951 3.960 0.049 0.000 0.217 144 G C 1.840 176.797 174.900 0.095 0.000 1.158 144 G CA 0.906 46.053 45.100 0.079 0.000 0.771 144 G HN 0.588 nan 8.290 nan 0.000 0.545 145 A N 0.024 122.918 122.820 0.124 0.000 1.902 145 A HA -0.003 4.346 4.320 0.049 0.000 0.217 145 A C 2.249 179.877 177.584 0.073 0.000 1.181 145 A CA 1.554 53.649 52.037 0.097 0.000 0.623 145 A CB -0.622 18.451 19.000 0.121 0.000 0.818 145 A HN 0.385 nan 8.150 nan 0.000 0.443 146 Y N -0.682 119.623 120.300 0.008 0.000 2.242 146 Y HA -0.095 4.484 4.550 0.049 0.000 0.291 146 Y C 2.294 178.193 175.900 -0.003 0.000 1.137 146 Y CA 0.959 59.061 58.100 0.003 0.000 1.181 146 Y CB -0.231 38.231 38.460 0.002 0.000 0.989 146 Y HN 0.262 nan 8.280 nan 0.000 0.527 147 L N 0.420 121.730 121.223 0.145 0.000 2.046 147 L HA -0.179 4.191 4.340 0.049 0.000 0.208 147 L C 1.766 178.660 176.870 0.040 0.000 1.077 147 L CA 2.074 56.962 54.840 0.080 0.000 0.747 147 L CB -0.602 41.501 42.059 0.074 0.000 0.896 147 L HN 0.216 nan 8.230 nan 0.000 0.432 148 E N -0.081 120.137 120.200 0.029 0.000 2.152 148 E HA -0.212 4.167 4.350 0.049 0.000 0.192 148 E C 1.961 178.547 176.600 -0.023 0.000 0.983 148 E CA 0.801 57.204 56.400 0.005 0.000 0.818 148 E CB 0.023 29.726 29.700 0.006 0.000 0.758 148 E HN 0.506 nan 8.360 nan 0.000 0.467 149 E N 1.244 121.412 120.200 -0.054 0.000 2.072 149 E HA -0.072 4.307 4.350 0.049 0.000 0.191 149 E C 1.872 178.432 176.600 -0.066 0.000 0.985 149 E CA 1.319 57.664 56.400 -0.092 0.000 0.801 149 E CB -0.239 29.344 29.700 -0.195 0.000 0.750 149 E HN 0.145 nan 8.360 nan 0.000 0.452 150 A N 1.084 123.879 122.820 -0.042 0.000 1.877 150 A HA -0.209 4.140 4.320 0.049 0.000 0.216 150 A C 2.332 179.900 177.584 -0.026 0.000 1.186 150 A CA 1.809 53.827 52.037 -0.032 0.000 0.620 150 A CB -0.679 18.315 19.000 -0.010 0.000 0.822 150 A HN 0.265 nan 8.150 nan 0.000 0.443 151 R N -0.605 119.888 120.500 -0.012 0.000 2.096 151 R HA -0.187 4.182 4.340 0.049 0.000 0.240 151 R C 2.478 178.769 176.300 -0.015 0.000 1.139 151 R CA 1.873 57.969 56.100 -0.006 0.000 0.952 151 R CB -0.322 29.980 30.300 0.003 0.000 0.854 151 R HN 0.560 nan 8.270 nan 0.000 0.436 152 R N 0.426 120.913 120.500 -0.022 0.000 2.127 152 R HA -0.110 4.259 4.340 0.049 0.000 0.238 152 R C 1.984 178.266 176.300 -0.030 0.000 1.134 152 R CA 1.313 57.398 56.100 -0.026 0.000 0.975 152 R CB -0.152 30.129 30.300 -0.032 0.000 0.865 152 R HN 0.286 nan 8.270 nan 0.000 0.447 153 L N -0.592 120.608 121.223 -0.038 0.000 2.554 153 L HA 0.174 4.543 4.340 0.049 0.000 0.226 153 L C 0.999 177.847 176.870 -0.036 0.000 1.137 153 L CA 0.521 55.334 54.840 -0.044 0.000 0.863 153 L CB 0.340 42.363 42.059 -0.059 0.000 0.985 153 L HN 0.529 nan 8.230 nan 0.000 0.451 154 G N 0.995 109.779 108.800 -0.027 0.000 2.171 154 G HA2 -0.257 3.732 3.960 0.049 0.000 0.238 154 G HA3 -0.257 3.732 3.960 0.049 0.000 0.238 154 G C -0.543 174.344 174.900 -0.022 0.000 1.039 154 G CA -0.123 44.966 45.100 -0.019 0.000 0.759 154 G HN 0.129 nan 8.290 nan 0.000 0.501 155 L N 0.272 121.478 121.223 -0.028 0.000 2.341 155 L HA 0.732 5.101 4.340 0.049 0.000 0.278 155 L C 0.188 177.037 176.870 -0.034 0.000 1.005 155 L CA -1.012 53.802 54.840 -0.043 0.000 0.818 155 L CB 1.403 43.427 42.059 -0.058 0.000 1.259 155 L HN 0.280 nan 8.230 nan 0.000 0.418 156 E N 2.466 122.637 120.200 -0.048 0.000 2.318 156 E HA 0.714 5.093 4.350 0.049 0.000 0.265 156 E C -0.945 175.615 176.600 -0.067 0.000 1.069 156 E CA -0.692 55.699 56.400 -0.016 0.000 0.893 156 E CB 1.341 31.073 29.700 0.053 0.000 1.076 156 E HN 0.687 nan 8.360 nan 0.000 0.414 157 A N 2.161 124.977 122.820 -0.007 0.000 2.335 157 A HA 0.385 4.734 4.320 0.049 0.000 0.304 157 A C -1.279 176.319 177.584 0.024 0.000 1.118 157 A CA -0.677 51.349 52.037 -0.018 0.000 0.757 157 A CB 0.640 19.649 19.000 0.015 0.000 1.188 157 A HN 0.428 nan 8.150 nan 0.000 0.460 158 L N 4.344 125.558 121.223 -0.014 0.000 2.312 158 L HA 0.439 4.808 4.340 0.049 0.000 0.287 158 L C -0.580 176.298 176.870 0.014 0.000 1.091 158 L CA 0.063 54.935 54.840 0.053 0.000 0.846 158 L CB 0.682 42.770 42.059 0.047 0.000 1.219 158 L HN 0.385 nan 8.230 nan 0.000 0.439 159 V N 5.499 125.430 119.914 0.028 0.000 2.372 159 V HA 0.211 4.360 4.120 0.049 0.000 0.261 159 V C 0.532 176.619 176.094 -0.012 0.000 1.055 159 V CA -0.460 61.839 62.300 -0.002 0.000 0.930 159 V CB 0.576 32.398 31.823 -0.001 0.000 1.031 159 V HN 0.729 nan 8.190 nan 0.000 0.479 160 E N 4.421 124.609 120.200 -0.020 0.000 2.229 160 E HA 0.543 4.922 4.350 0.049 0.000 0.283 160 E C -0.735 175.868 176.600 0.004 0.000 1.030 160 E CA -0.420 55.975 56.400 -0.008 0.000 0.836 160 E CB 1.619 31.301 29.700 -0.030 0.000 1.068 160 E HN 0.640 nan 8.360 nan 0.000 0.401 161 V N 2.067 121.997 119.914 0.026 0.000 2.962 161 V HA 0.425 4.574 4.120 0.049 0.000 0.313 161 V C -0.456 175.708 176.094 0.116 0.000 1.099 161 V CA -0.614 61.712 62.300 0.044 0.000 0.971 161 V CB 1.722 33.543 31.823 -0.003 0.000 1.028 161 V HN 0.888 nan 8.190 nan 0.000 0.430 162 H N 1.299 120.373 119.070 0.008 0.000 3.360 162 H HA 0.457 5.042 4.556 0.049 0.000 0.262 162 H C 0.499 175.838 175.328 0.019 0.000 1.149 162 H CA 0.966 57.026 56.048 0.019 0.000 1.181 162 H CB 0.541 30.317 29.762 0.024 0.000 1.564 162 H HN 1.108 nan 8.280 nan 0.000 0.565 163 T N -3.292 111.192 114.554 -0.116 0.000 2.865 163 T HA 0.201 4.580 4.350 0.049 0.000 0.294 163 T C 0.953 175.607 174.700 -0.077 0.000 1.119 163 T CA -0.551 61.456 62.100 -0.154 0.000 1.007 163 T CB 2.070 70.877 68.868 -0.101 0.000 1.225 163 T HN 0.180 nan 8.240 nan 0.000 0.515 164 E N 0.179 120.338 120.200 -0.068 0.000 2.110 164 E HA -0.165 4.215 4.350 0.049 0.000 0.193 164 E C 1.990 178.570 176.600 -0.033 0.000 0.988 164 E CA 0.901 57.275 56.400 -0.044 0.000 0.804 164 E CB 0.018 29.697 29.700 -0.035 0.000 0.745 164 E HN 0.548 nan 8.360 nan 0.000 0.458 165 R N 0.215 120.699 120.500 -0.028 0.000 2.092 165 R HA -0.108 4.262 4.340 0.049 0.000 0.231 165 R C 2.260 178.551 176.300 -0.015 0.000 1.119 165 R CA 1.447 57.537 56.100 -0.017 0.000 0.970 165 R CB -0.161 30.133 30.300 -0.010 0.000 0.864 165 R HN 0.317 nan 8.270 nan 0.000 0.440 166 E N 0.733 120.925 120.200 -0.014 0.000 2.152 166 E HA -0.166 4.214 4.350 0.049 0.000 0.192 166 E C 1.973 178.558 176.600 -0.024 0.000 0.983 166 E CA 0.621 57.015 56.400 -0.009 0.000 0.818 166 E CB -0.101 29.603 29.700 0.008 0.000 0.758 166 E HN 0.094 nan 8.360 nan 0.000 0.467 167 L N 1.807 123.008 121.223 -0.036 0.000 2.012 167 L HA -0.217 4.152 4.340 0.049 0.000 0.210 167 L C 2.291 179.128 176.870 -0.055 0.000 1.073 167 L CA 1.997 56.801 54.840 -0.060 0.000 0.748 167 L CB -0.375 41.646 42.059 -0.064 0.000 0.891 167 L HN -0.054 nan 8.230 nan 0.000 0.431 168 E N 0.014 120.194 120.200 -0.034 0.000 2.085 168 E HA -0.220 4.159 4.350 0.049 0.000 0.194 168 E C 2.086 178.677 176.600 -0.014 0.000 0.994 168 E CA 1.970 58.358 56.400 -0.021 0.000 0.801 168 E CB -0.438 29.255 29.700 -0.012 0.000 0.743 168 E HN 0.653 nan 8.360 nan 0.000 0.453 169 I N 0.169 120.731 120.570 -0.013 0.000 2.179 169 I HA -0.304 3.895 4.170 0.049 0.000 0.242 169 I C 2.357 178.470 176.117 -0.007 0.000 1.088 169 I CA 1.128 62.425 61.300 -0.006 0.000 1.357 169 I CB -0.464 37.533 38.000 -0.005 0.000 1.051 169 I HN 0.192 nan 8.210 nan 0.000 0.409 170 A N 1.017 123.822 122.820 -0.024 0.000 1.902 170 A HA -0.164 4.185 4.320 0.049 0.000 0.217 170 A C 2.297 179.868 177.584 -0.022 0.000 1.181 170 A CA 1.443 53.461 52.037 -0.032 0.000 0.623 170 A CB -0.848 18.109 19.000 -0.071 0.000 0.818 170 A HN 0.379 nan 8.150 nan 0.000 0.443 171 L N -0.689 120.514 121.223 -0.033 0.000 2.017 171 L HA -0.192 4.177 4.340 0.049 0.000 0.208 171 L C 2.480 179.371 176.870 0.036 0.000 1.073 171 L CA 1.657 56.502 54.840 0.008 0.000 0.745 171 L CB -0.698 41.363 42.059 0.004 0.000 0.894 171 L HN 0.462 nan 8.230 nan 0.000 0.432 172 E N 0.208 120.420 120.200 0.021 0.000 2.338 172 E HA -0.125 4.254 4.350 0.049 0.000 0.197 172 E C 2.023 178.642 176.600 0.030 0.000 1.007 172 E CA 0.814 57.230 56.400 0.026 0.000 0.849 172 E CB -0.050 29.661 29.700 0.018 0.000 0.774 172 E HN 0.485 nan 8.360 nan 0.000 0.506 173 A N 0.496 123.334 122.820 0.031 0.000 2.169 173 A HA 0.247 4.596 4.320 0.049 0.000 0.212 173 A C 1.718 179.331 177.584 0.049 0.000 1.153 173 A CA 0.763 52.823 52.037 0.038 0.000 0.756 173 A CB -0.106 18.915 19.000 0.035 0.000 0.813 173 A HN 0.305 nan 8.150 nan 0.000 0.471 174 G N -1.645 107.190 108.800 0.059 0.000 2.132 174 G HA2 0.139 4.128 3.960 0.049 0.000 0.228 174 G HA3 0.139 4.128 3.960 0.049 0.000 0.228 174 G C 0.392 175.354 174.900 0.103 0.000 1.000 174 G CA 0.187 45.332 45.100 0.075 0.000 0.693 174 G HN 1.578 nan 8.290 nan 0.000 0.515 175 A N -0.446 122.437 122.820 0.106 0.000 2.565 175 A HA 0.523 4.872 4.320 0.049 0.000 0.237 175 A C 1.073 178.821 177.584 0.274 0.000 1.053 175 A CA 1.457 53.573 52.037 0.132 0.000 0.755 175 A CB 0.208 19.239 19.000 0.051 0.000 0.980 175 A HN 0.586 nan 8.150 nan 0.000 0.506 176 E N 0.748 121.096 120.200 0.246 0.000 2.399 176 E HA 0.157 4.537 4.350 0.049 0.000 0.205 176 E C -0.717 176.085 176.600 0.336 0.000 0.906 176 E CA 0.252 56.805 56.400 0.254 0.000 0.998 176 E CB 0.768 30.541 29.700 0.123 0.000 1.002 176 E HN 0.444 nan 8.360 nan 0.000 0.501 177 V N 2.534 122.624 119.914 0.294 0.000 2.407 177 V HA 0.291 4.440 4.120 0.049 0.000 0.291 177 V C -0.990 175.229 176.094 0.210 0.000 1.018 177 V CA -0.729 61.747 62.300 0.293 0.000 0.842 177 V CB 1.647 33.635 31.823 0.275 0.000 0.996 177 V HN 0.063 nan 8.190 nan 0.000 0.426 178 L N 4.659 125.985 121.223 0.171 0.000 2.313 178 L HA 0.924 5.293 4.340 0.049 0.000 0.283 178 L C 0.402 177.292 176.870 0.034 0.000 1.013 178 L CA 0.122 54.925 54.840 -0.062 0.000 0.816 178 L CB 1.677 43.401 42.059 -0.557 0.000 1.236 178 L HN 0.668 nan 8.230 nan 0.000 0.419 179 G N 6.242 115.065 108.800 0.039 0.000 2.437 179 G HA2 0.530 4.519 3.960 0.049 0.000 0.315 179 G HA3 0.530 4.519 3.960 0.049 0.000 0.315 179 G C -0.817 174.136 174.900 0.089 0.000 1.210 179 G CA -0.429 44.725 45.100 0.091 0.000 0.943 179 G HN 0.429 nan 8.290 nan 0.000 0.471 180 I N 2.881 123.549 120.570 0.164 0.000 2.297 180 I HA 0.185 4.384 4.170 0.049 0.000 0.291 180 I C -0.158 176.047 176.117 0.147 0.000 1.033 180 I CA -1.127 60.272 61.300 0.166 0.000 1.253 180 I CB 0.982 39.146 38.000 0.272 0.000 1.396 180 I HN 0.338 nan 8.210 nan 0.000 0.476 181 N N 6.046 124.832 118.700 0.143 0.000 2.419 181 N HA 0.152 4.921 4.740 0.049 0.000 0.264 181 N C 0.700 176.324 175.510 0.190 0.000 1.031 181 N CA -0.106 53.014 53.050 0.116 0.000 0.951 181 N CB 0.985 39.505 38.487 0.055 0.000 1.101 181 N HN 0.351 nan 8.380 nan 0.000 0.488 182 N N 1.938 120.689 118.700 0.086 0.000 2.494 182 N HA -0.065 4.704 4.740 0.049 0.000 0.182 182 N C 0.384 175.907 175.510 0.022 0.000 1.076 182 N CA 0.387 53.485 53.050 0.080 0.000 0.908 182 N CB 0.304 38.750 38.487 -0.067 0.000 0.967 182 N HN 0.495 nan 8.380 nan 0.000 0.449 183 R N 1.564 121.980 120.500 -0.140 0.000 2.340 183 R HA 0.065 4.434 4.340 0.049 0.000 0.300 183 R C -0.724 175.187 176.300 -0.649 0.000 1.069 183 R CA -0.411 55.544 56.100 -0.242 0.000 0.984 183 R CB 0.574 30.782 30.300 -0.153 0.000 1.003 183 R HN -0.071 nan 8.270 nan 0.000 0.459 184 D N 2.486 122.689 120.400 -0.328 0.000 2.362 184 D HA 0.065 4.734 4.640 0.049 0.000 0.242 184 D C -0.585 175.620 176.300 -0.157 0.000 1.132 184 D CA -0.295 53.581 54.000 -0.207 0.000 0.907 184 D CB 0.767 41.650 40.800 0.138 0.000 1.195 184 D HN 0.229 nan 8.370 nan 0.000 0.429 185 L N 3.448 124.654 121.223 -0.029 0.000 2.422 185 L HA 0.502 4.871 4.340 0.049 0.000 0.256 185 L C 0.730 177.624 176.870 0.041 0.000 1.202 185 L CA 0.529 55.380 54.840 0.018 0.000 1.119 185 L CB -0.525 41.578 42.059 0.073 0.000 1.383 185 L HN 0.686 nan 8.230 nan 0.000 0.411 186 A N 0.416 123.253 122.820 0.028 0.000 3.566 186 A HA -0.157 4.192 4.320 0.049 0.000 0.160 186 A C 1.537 179.137 177.584 0.026 0.000 1.298 186 A CA 0.431 52.485 52.037 0.027 0.000 1.181 186 A CB -0.846 18.173 19.000 0.033 0.000 0.826 186 A HN 0.381 nan 8.150 nan 0.000 0.396 187 T N -1.564 113.013 114.554 0.039 0.000 2.962 187 T HA 0.217 4.596 4.350 0.049 0.000 0.270 187 T C 1.055 175.793 174.700 0.064 0.000 1.088 187 T CA 1.606 63.736 62.100 0.050 0.000 1.127 187 T CB -0.004 68.901 68.868 0.062 0.000 0.883 187 T HN 1.542 nan 8.240 nan 0.000 0.493 188 L N 0.372 121.621 121.223 0.044 0.000 4.429 188 L HA -0.172 4.197 4.340 0.049 0.000 0.422 188 L C 0.346 177.239 176.870 0.037 0.000 1.149 188 L CA 0.875 55.728 54.840 0.022 0.000 0.972 188 L CB -2.317 39.751 42.059 0.015 0.000 2.059 188 L HN 0.737 nan 8.230 nan 0.000 0.870 189 H N 0.276 119.332 119.070 -0.023 0.000 2.511 189 H HA 0.541 5.126 4.556 0.049 0.000 0.346 189 H C 0.117 175.431 175.328 -0.023 0.000 1.128 189 H CA -0.371 55.666 56.048 -0.018 0.000 1.342 189 H CB 0.978 30.738 29.762 -0.004 0.000 1.470 189 H HN 0.218 nan 8.280 nan 0.000 0.546 190 I N 3.609 123.808 120.570 -0.619 0.000 2.493 190 I HA 0.155 4.354 4.170 0.049 0.000 0.298 190 I C 0.062 176.015 176.117 -0.274 0.000 0.998 190 I CA -0.510 60.586 61.300 -0.341 0.000 1.137 190 I CB 1.581 39.398 38.000 -0.305 0.000 1.310 190 I HN 0.566 nan 8.210 nan 0.000 0.445 191 N N 5.911 124.588 118.700 -0.039 0.000 2.576 191 N HA 0.316 5.085 4.740 0.049 0.000 0.269 191 N C 0.588 176.087 175.510 -0.019 0.000 1.058 191 N CA -0.474 52.591 53.050 0.025 0.000 0.860 191 N CB 1.090 39.650 38.487 0.121 0.000 1.249 191 N HN 0.616 nan 8.380 nan 0.000 0.525 192 L N 1.731 122.904 121.223 -0.084 0.000 2.349 192 L HA -0.129 4.240 4.340 0.049 0.000 0.220 192 L C 2.075 178.942 176.870 -0.004 0.000 1.130 192 L CA 0.877 55.650 54.840 -0.112 0.000 0.791 192 L CB -0.196 41.769 42.059 -0.158 0.000 0.918 192 L HN 0.634 nan 8.230 nan 0.000 0.444 193 E N 0.054 120.269 120.200 0.024 0.000 2.274 193 E HA -0.133 4.246 4.350 0.049 0.000 0.194 193 E C 1.897 178.538 176.600 0.067 0.000 0.996 193 E CA 1.167 57.598 56.400 0.051 0.000 0.840 193 E CB -0.072 29.655 29.700 0.045 0.000 0.772 193 E HN 0.295 nan 8.360 nan 0.000 0.491 194 T N 0.113 114.706 114.554 0.065 0.000 2.684 194 T HA -0.213 4.166 4.350 0.049 0.000 0.267 194 T C 1.799 176.569 174.700 0.118 0.000 1.036 194 T CA 1.657 63.800 62.100 0.072 0.000 1.148 194 T CB -0.547 68.377 68.868 0.094 0.000 0.863 194 T HN 0.368 nan 8.240 nan 0.000 0.436 195 A N 2.158 125.062 122.820 0.141 0.000 1.851 195 A HA -0.037 4.312 4.320 0.049 0.000 0.216 195 A C 0.241 178.073 177.584 0.413 0.000 1.195 195 A CA 1.432 53.612 52.037 0.239 0.000 0.622 195 A CB -1.667 17.332 19.000 -0.002 0.000 0.831 195 A HN 0.376 nan 8.150 nan 0.000 0.444 196 P HA -0.157 nan 4.420 nan 0.000 0.216 196 P C 1.778 179.184 177.300 0.177 0.000 1.153 196 P CA 1.519 64.796 63.100 0.295 0.000 0.848 196 P CB -0.113 31.698 31.700 0.185 0.000 0.787 197 R N 0.035 120.610 120.500 0.125 0.000 2.070 197 R HA -0.083 4.286 4.340 0.049 0.000 0.232 197 R C 2.156 178.489 176.300 0.056 0.000 1.138 197 R CA 1.534 57.676 56.100 0.072 0.000 0.936 197 R CB -0.979 29.349 30.300 0.047 0.000 0.839 197 R HN 0.128 nan 8.270 nan 0.000 0.429 198 L N -0.210 121.052 121.223 0.066 0.000 2.217 198 L HA 0.019 4.388 4.340 0.049 0.000 0.211 198 L C 2.498 179.376 176.870 0.014 0.000 1.107 198 L CA 0.957 55.816 54.840 0.031 0.000 0.783 198 L CB -0.483 41.592 42.059 0.026 0.000 0.919 198 L HN 0.500 nan 8.230 nan 0.000 0.442 199 G N -0.028 108.806 108.800 0.057 0.000 2.402 199 G HA2 -0.199 3.790 3.960 0.049 0.000 0.216 199 G HA3 -0.199 3.790 3.960 0.049 0.000 0.216 199 G C 1.762 176.595 174.900 -0.112 0.000 1.162 199 G CA 0.209 45.236 45.100 -0.122 0.000 0.777 199 G HN 0.260 nan 8.290 nan 0.000 0.539 200 R N -0.739 119.744 120.500 -0.029 0.000 2.092 200 R HA 0.067 4.436 4.340 0.049 0.000 0.231 200 R C 2.408 178.701 176.300 -0.011 0.000 1.119 200 R CA 0.732 56.822 56.100 -0.017 0.000 0.970 200 R CB -0.423 29.885 30.300 0.014 0.000 0.864 200 R HN 0.328 nan 8.270 nan 0.000 0.440 201 L N 0.811 122.029 121.223 -0.008 0.000 2.056 201 L HA -0.070 4.299 4.340 0.049 0.000 0.207 201 L C 2.241 179.106 176.870 -0.009 0.000 1.078 201 L CA 1.774 56.610 54.840 -0.007 0.000 0.749 201 L CB -0.645 41.408 42.059 -0.010 0.000 0.901 201 L HN 0.113 nan 8.230 nan 0.000 0.433 202 A N -0.552 122.251 122.820 -0.028 0.000 1.883 202 A HA -0.206 4.143 4.320 0.049 0.000 0.217 202 A C 2.332 179.964 177.584 0.081 0.000 1.186 202 A CA 1.598 53.624 52.037 -0.018 0.000 0.624 202 A CB -0.505 18.421 19.000 -0.124 0.000 0.822 202 A HN 0.391 nan 8.150 nan 0.000 0.444 203 R N -0.166 120.368 120.500 0.056 0.000 2.081 203 R HA -0.121 4.248 4.340 0.049 0.000 0.235 203 R C 2.169 178.489 176.300 0.033 0.000 1.131 203 R CA 1.727 57.859 56.100 0.054 0.000 0.960 203 R CB -0.791 29.508 30.300 -0.001 0.000 0.856 203 R HN 0.726 nan 8.270 nan 0.000 0.436 204 K N 0.959 121.370 120.400 0.018 0.000 2.147 204 K HA -0.096 4.253 4.320 0.049 0.000 0.205 204 K C 1.536 178.148 176.600 0.019 0.000 1.049 204 K CA 1.244 57.538 56.287 0.013 0.000 0.936 204 K CB 0.085 32.590 32.500 0.007 0.000 0.722 204 K HN 0.045 nan 8.250 nan 0.000 0.446 205 R N -0.879 119.639 120.500 0.031 0.000 2.335 205 R HA 0.073 4.442 4.340 0.049 0.000 0.223 205 R C 0.604 176.936 176.300 0.053 0.000 0.940 205 R CA 0.529 56.650 56.100 0.035 0.000 1.086 205 R CB 0.544 30.861 30.300 0.029 0.000 1.073 205 R HN 0.480 nan 8.270 nan 0.000 0.504 206 G N 1.032 109.866 108.800 0.057 0.000 2.157 206 G HA2 -0.290 3.699 3.960 0.049 0.000 0.239 206 G HA3 -0.290 3.699 3.960 0.049 0.000 0.239 206 G C -0.146 174.802 174.900 0.079 0.000 0.982 206 G CA -0.454 44.675 45.100 0.049 0.000 0.650 206 G HN 0.346 nan 8.290 nan 0.000 0.527 207 F N 2.118 122.048 119.950 -0.034 0.000 2.506 207 F HA 0.535 5.091 4.527 0.048 0.000 0.371 207 F C 1.169 176.942 175.800 -0.046 0.000 1.078 207 F CA 0.299 58.276 58.000 -0.037 0.000 1.195 207 F CB 1.142 40.114 39.000 -0.046 0.000 1.099 207 F HN 0.077 nan 8.300 nan 0.000 0.548 208 G N 4.314 112.727 108.800 -0.644 0.000 3.324 208 G HA2 0.324 4.313 3.960 0.049 0.000 0.251 208 G HA3 0.324 4.313 3.960 0.049 0.000 0.251 208 G C 0.598 175.049 174.900 -0.748 0.000 1.072 208 G CA 0.204 44.981 45.100 -0.538 0.000 0.787 208 G HN 1.021 nan 8.290 nan 0.000 0.537 209 G N -0.071 107.802 108.800 -1.545 0.000 2.504 209 G HA2 0.394 4.383 3.960 0.049 0.000 0.257 209 G HA3 0.394 4.383 3.960 0.049 0.000 0.257 209 G C -0.394 174.210 174.900 -0.493 0.000 1.451 209 G CA -0.342 44.190 45.100 -0.948 0.000 1.059 209 G HN 0.132 nan 8.290 nan 0.000 0.550 210 V N 0.664 120.563 119.914 -0.026 0.000 2.432 210 V HA 0.253 4.402 4.120 0.049 0.000 0.271 210 V C 0.246 176.531 176.094 0.318 0.000 1.046 210 V CA -0.100 62.263 62.300 0.104 0.000 0.945 210 V CB 0.823 32.682 31.823 0.060 0.000 0.992 210 V HN 0.355 nan 8.190 nan 0.000 0.471 211 L N 5.945 127.310 121.223 0.237 0.000 2.289 211 L HA 0.577 4.946 4.340 0.049 0.000 0.285 211 L C -0.598 176.453 176.870 0.302 0.000 1.049 211 L CA -0.419 54.536 54.840 0.192 0.000 0.804 211 L CB 1.800 43.760 42.059 -0.165 0.000 1.195 211 L HN 0.384 nan 8.230 nan 0.000 0.428 212 V N 3.064 123.196 119.914 0.364 0.000 2.531 212 V HA 0.573 4.722 4.120 0.049 0.000 0.301 212 V C 0.105 176.381 176.094 0.303 0.000 1.034 212 V CA -0.692 61.796 62.300 0.314 0.000 0.865 212 V CB 1.713 33.637 31.823 0.168 0.000 0.995 212 V HN 0.832 nan 8.190 nan 0.000 0.424 213 A N 4.451 127.258 122.820 -0.023 0.000 2.309 213 A HA 0.834 5.183 4.320 0.049 0.000 0.298 213 A C -0.189 177.381 177.584 -0.023 0.000 1.165 213 A CA -0.444 51.422 52.037 -0.285 0.000 0.821 213 A CB 0.549 18.984 19.000 -0.943 0.000 1.102 213 A HN 0.880 nan 8.150 nan 0.000 0.500 214 E N 1.018 121.287 120.200 0.114 0.000 2.293 214 E HA 0.638 5.017 4.350 0.049 0.000 0.270 214 E C -1.169 175.502 176.600 0.119 0.000 0.879 214 E CA -0.902 55.577 56.400 0.132 0.000 0.756 214 E CB 1.868 31.607 29.700 0.065 0.000 1.208 214 E HN 0.716 nan 8.360 nan 0.000 0.428 215 S N 0.477 116.229 115.700 0.087 0.000 2.966 215 S HA 0.046 4.545 4.470 0.049 0.000 0.857 215 S C 0.694 175.139 174.600 -0.259 0.000 0.947 215 S CA 0.443 58.617 58.200 -0.043 0.000 1.385 215 S CB -0.729 62.438 63.200 -0.055 0.000 0.990 215 S HN 1.365 nan 8.310 nan 0.000 0.243 216 G N 1.010 109.680 108.800 -0.217 0.000 2.176 216 G HA2 -0.295 3.694 3.960 0.049 0.000 0.253 216 G HA3 -0.295 3.694 3.960 0.049 0.000 0.253 216 G C -0.244 174.428 174.900 -0.381 0.000 0.979 216 G CA 0.402 45.312 45.100 -0.317 0.000 0.641 216 G HN 1.001 nan 8.290 nan 0.000 0.530 217 Y N 1.042 121.309 120.300 -0.056 0.000 2.319 217 Y HA 0.465 5.043 4.550 0.048 0.000 0.328 217 Y C 1.468 177.345 175.900 -0.039 0.000 1.133 217 Y CA 0.210 58.276 58.100 -0.056 0.000 1.265 217 Y CB 1.809 40.225 38.460 -0.074 0.000 1.218 217 Y HN 0.409 nan 8.280 nan 0.000 0.508 218 S N 1.118 116.885 115.700 0.112 0.000 2.700 218 S HA 0.379 4.879 4.470 0.049 0.000 0.272 218 S C -0.082 174.551 174.600 0.054 0.000 1.052 218 S CA -0.679 57.558 58.200 0.062 0.000 1.317 218 S CB 0.362 63.577 63.200 0.024 0.000 1.212 218 S HN 0.594 nan 8.310 nan 0.000 0.675 219 R N 0.881 121.422 120.500 0.068 0.000 2.744 219 R HA 0.501 4.870 4.340 0.049 0.000 0.279 219 R C 0.207 176.532 176.300 0.042 0.000 0.977 219 R CA -0.789 55.338 56.100 0.046 0.000 0.906 219 R CB 1.582 31.903 30.300 0.036 0.000 1.197 219 R HN 0.052 nan 8.270 nan 0.000 0.463 220 K N 1.361 121.774 120.400 0.022 0.000 2.152 220 K HA -0.236 4.113 4.320 0.049 0.000 0.206 220 K C 1.436 178.042 176.600 0.010 0.000 1.048 220 K CA 1.891 58.183 56.287 0.008 0.000 0.933 220 K CB 0.240 32.743 32.500 0.005 0.000 0.721 220 K HN 0.468 nan 8.250 nan 0.000 0.447 221 E N 1.129 121.341 120.200 0.020 0.000 2.110 221 E HA -0.178 4.201 4.350 0.049 0.000 0.193 221 E C 1.386 178.006 176.600 0.034 0.000 0.988 221 E CA 1.667 58.081 56.400 0.023 0.000 0.804 221 E CB 0.103 29.817 29.700 0.023 0.000 0.745 221 E HN 0.398 nan 8.360 nan 0.000 0.458 222 E N -0.501 119.734 120.200 0.059 0.000 2.106 222 E HA -0.150 4.229 4.350 0.049 0.000 0.192 222 E C 1.873 178.506 176.600 0.055 0.000 0.984 222 E CA 0.793 57.258 56.400 0.107 0.000 0.806 222 E CB -0.047 29.782 29.700 0.215 0.000 0.750 222 E HN 0.191 nan 8.360 nan 0.000 0.458 223 L N 1.305 122.519 121.223 -0.014 0.000 2.141 223 L HA -0.134 4.235 4.340 0.049 0.000 0.209 223 L C 1.978 178.810 176.870 -0.064 0.000 1.094 223 L CA 1.568 56.340 54.840 -0.114 0.000 0.763 223 L CB -0.256 41.733 42.059 -0.116 0.000 0.908 223 L HN -0.039 nan 8.230 nan 0.000 0.437 224 K N -0.618 119.769 120.400 -0.021 0.000 2.147 224 K HA -0.082 4.267 4.320 0.049 0.000 0.205 224 K C 1.982 178.587 176.600 0.009 0.000 1.049 224 K CA 1.180 57.464 56.287 -0.005 0.000 0.936 224 K CB -0.265 32.238 32.500 0.005 0.000 0.722 224 K HN 0.310 nan 8.250 nan 0.000 0.446 225 A N 0.768 123.599 122.820 0.017 0.000 2.168 225 A HA -0.007 4.342 4.320 0.049 0.000 0.215 225 A C 1.810 179.427 177.584 0.054 0.000 1.152 225 A CA 0.831 52.892 52.037 0.040 0.000 0.716 225 A CB -0.256 18.776 19.000 0.054 0.000 0.794 225 A HN 0.152 nan 8.150 nan 0.000 0.465 226 L N -0.827 120.405 121.223 0.015 0.000 2.463 226 L HA 0.103 4.472 4.340 0.049 0.000 0.219 226 L C 0.378 177.320 176.870 0.120 0.000 1.088 226 L CA -0.130 54.742 54.840 0.054 0.000 0.849 226 L CB -0.211 41.748 42.059 -0.166 0.000 1.012 226 L HN 0.327 nan 8.230 nan 0.000 0.468 227 E N 0.598 120.828 120.200 0.050 0.000 2.452 227 E HA 0.132 4.511 4.350 0.049 0.000 0.261 227 E C 1.057 177.689 176.600 0.054 0.000 0.987 227 E CA 0.752 57.178 56.400 0.043 0.000 0.926 227 E CB 0.426 30.136 29.700 0.015 0.000 0.934 227 E HN 0.329 nan 8.360 nan 0.000 0.452 228 G N 2.117 110.942 108.800 0.042 0.000 2.268 228 G HA2 -0.300 3.689 3.960 0.049 0.000 0.240 228 G HA3 -0.300 3.689 3.960 0.049 0.000 0.240 228 G C 0.528 175.441 174.900 0.022 0.000 1.010 228 G CA 0.477 45.592 45.100 0.026 0.000 0.618 228 G HN 0.473 nan 8.290 nan 0.000 0.516 229 L N -0.703 120.554 121.223 0.057 0.000 2.541 229 L HA 0.730 5.099 4.340 0.049 0.000 0.187 229 L C 0.822 177.632 176.870 -0.100 0.000 1.098 229 L CA 0.373 55.209 54.840 -0.007 0.000 0.846 229 L CB -0.087 42.009 42.059 0.062 0.000 1.151 229 L HN 0.093 nan 8.230 nan 0.000 0.492 230 F N 0.850 120.798 119.950 -0.003 0.000 2.378 230 F HA 0.254 4.810 4.527 0.048 0.000 0.325 230 F C 1.525 177.310 175.800 -0.026 0.000 1.097 230 F CA -0.126 57.869 58.000 -0.007 0.000 1.079 230 F CB 0.650 39.630 39.000 -0.033 0.000 1.240 230 F HN 0.052 nan 8.300 nan 0.000 0.519 231 D N 0.702 121.189 120.400 0.146 0.000 2.338 231 D HA 0.279 4.949 4.640 0.049 0.000 0.208 231 D C 0.227 176.545 176.300 0.030 0.000 0.997 231 D CA 0.620 54.650 54.000 0.050 0.000 0.880 231 D CB 0.665 41.469 40.800 0.007 0.000 0.980 231 D HN 0.418 nan 8.370 nan 0.000 0.509 232 A N 0.179 123.044 122.820 0.075 0.000 2.599 232 A HA 0.578 4.927 4.320 0.049 0.000 0.290 232 A C -1.742 175.816 177.584 -0.042 0.000 1.101 232 A CA -0.563 51.466 52.037 -0.014 0.000 0.674 232 A CB 2.159 21.120 19.000 -0.065 0.000 1.277 232 A HN -0.063 nan 8.150 nan 0.000 0.419 233 V N 0.590 120.426 119.914 -0.130 0.000 2.808 233 V HA 0.694 4.844 4.120 0.049 0.000 0.308 233 V C -1.813 174.198 176.094 -0.137 0.000 1.099 233 V CA -0.651 61.514 62.300 -0.225 0.000 0.920 233 V CB 1.676 33.239 31.823 -0.433 0.000 1.014 233 V HN 1.235 nan 8.190 nan 0.000 0.425 234 L N 7.760 128.938 121.223 -0.076 0.000 2.264 234 L HA 0.694 5.063 4.340 0.049 0.000 0.289 234 L C -0.717 176.153 176.870 -0.001 0.000 1.044 234 L CA 0.251 55.074 54.840 -0.027 0.000 0.807 234 L CB 0.926 42.992 42.059 0.013 0.000 1.192 234 L HN 0.595 nan 8.230 nan 0.000 0.425 235 I N 5.087 125.632 120.570 -0.041 0.000 2.466 235 I HA 0.508 4.707 4.170 0.049 0.000 0.289 235 I C 0.494 176.587 176.117 -0.040 0.000 1.026 235 I CA -0.337 60.956 61.300 -0.012 0.000 1.078 235 I CB 1.900 39.883 38.000 -0.028 0.000 1.249 235 I HN 0.714 nan 8.210 nan 0.000 0.429 236 G N 2.664 111.477 108.800 0.022 0.000 2.535 236 G HA2 0.004 3.993 3.960 0.049 0.000 0.200 236 G HA3 0.004 3.993 3.960 0.049 0.000 0.200 236 G C 1.046 176.001 174.900 0.093 0.000 1.388 236 G CA 0.542 45.676 45.100 0.057 0.000 0.720 236 G HN 0.445 nan 8.290 nan 0.000 0.598 237 T N 2.350 116.953 114.554 0.080 0.000 2.597 237 T HA -0.246 4.133 4.350 0.049 0.000 0.267 237 T C 2.839 177.578 174.700 0.066 0.000 1.053 237 T CA 2.855 64.998 62.100 0.072 0.000 1.165 237 T CB -0.637 68.260 68.868 0.049 0.000 0.863 237 T HN 0.497 nan 8.240 nan 0.000 0.427 238 S N 1.555 117.288 115.700 0.056 0.000 2.400 238 S HA -0.039 4.460 4.470 0.049 0.000 0.232 238 S C 2.068 176.710 174.600 0.071 0.000 1.025 238 S CA 1.014 59.245 58.200 0.052 0.000 0.993 238 S CB -0.740 62.488 63.200 0.047 0.000 0.808 238 S HN 0.473 nan 8.310 nan 0.000 0.478 239 L N -0.148 121.134 121.223 0.099 0.000 2.127 239 L HA 0.115 4.484 4.340 0.049 0.000 0.203 239 L C 2.907 179.880 176.870 0.172 0.000 1.080 239 L CA 0.701 55.634 54.840 0.155 0.000 0.768 239 L CB -0.510 41.678 42.059 0.215 0.000 0.924 239 L HN 0.259 nan 8.230 nan 0.000 0.444 240 M N -0.130 119.575 119.600 0.174 0.000 2.202 240 M HA -0.184 4.325 4.480 0.049 0.000 0.262 240 M C 2.170 178.511 176.300 0.068 0.000 1.063 240 M CA 1.695 57.070 55.300 0.124 0.000 1.097 240 M CB -0.995 31.679 32.600 0.123 0.000 1.382 240 M HN 0.207 nan 8.290 nan 0.000 0.413 241 R N -0.399 120.139 120.500 0.062 0.000 2.276 241 R HA 0.250 4.620 4.340 0.049 0.000 0.196 241 R C 0.590 176.911 176.300 0.034 0.000 0.961 241 R CA 0.002 56.125 56.100 0.040 0.000 1.024 241 R CB 0.052 30.372 30.300 0.034 0.000 0.940 241 R HN 0.226 nan 8.270 nan 0.000 0.480 242 A N 1.668 124.514 122.820 0.043 0.000 2.425 242 A HA 0.216 4.565 4.320 0.049 0.000 0.249 242 A C -1.633 175.965 177.584 0.024 0.000 1.084 242 A CA -1.212 50.847 52.037 0.036 0.000 0.781 242 A CB 0.268 19.297 19.000 0.048 0.000 1.019 242 A HN -0.056 nan 8.150 nan 0.000 0.490 243 P HA -0.136 nan 4.420 nan 0.000 0.217 243 P C 0.014 177.317 177.300 0.005 0.000 1.151 243 P CA 2.040 65.145 63.100 0.009 0.000 0.849 243 P CB 0.169 31.875 31.700 0.009 0.000 0.787 244 D N -2.415 117.991 120.400 0.011 0.000 2.575 244 D HA 0.184 4.853 4.640 0.049 0.000 0.250 244 D C 0.631 176.942 176.300 0.019 0.000 1.279 244 D CA -0.438 53.565 54.000 0.006 0.000 0.925 244 D CB 0.563 41.367 40.800 0.007 0.000 1.261 244 D HN -0.350 nan 8.370 nan 0.000 0.567 245 L N 2.965 124.191 121.223 0.004 0.000 2.083 245 L HA -0.046 4.324 4.340 0.049 0.000 0.209 245 L C 2.179 179.104 176.870 0.092 0.000 1.083 245 L CA 1.567 56.432 54.840 0.042 0.000 0.752 245 L CB -0.629 41.370 42.059 -0.099 0.000 0.899 245 L HN 0.665 nan 8.230 nan 0.000 0.433 246 E N -0.331 119.897 120.200 0.046 0.000 2.051 246 E HA -0.240 4.139 4.350 0.049 0.000 0.192 246 E C 2.212 178.847 176.600 0.059 0.000 0.991 246 E CA 1.200 57.638 56.400 0.063 0.000 0.799 246 E CB -0.013 29.706 29.700 0.031 0.000 0.748 246 E HN 0.447 nan 8.360 nan 0.000 0.449 247 A N 1.088 123.933 122.820 0.041 0.000 1.930 247 A HA -0.063 4.286 4.320 0.049 0.000 0.217 247 A C 2.339 179.947 177.584 0.040 0.000 1.175 247 A CA 1.678 53.735 52.037 0.034 0.000 0.627 247 A CB -0.609 18.405 19.000 0.024 0.000 0.815 247 A HN 0.406 nan 8.150 nan 0.000 0.443 248 A N -0.488 122.363 122.820 0.052 0.000 1.877 248 A HA -0.020 4.329 4.320 0.049 0.000 0.216 248 A C 2.115 179.732 177.584 0.056 0.000 1.186 248 A CA 1.720 53.790 52.037 0.055 0.000 0.620 248 A CB -0.584 18.459 19.000 0.072 0.000 0.822 248 A HN 0.645 nan 8.150 nan 0.000 0.443 249 L N -0.175 121.095 121.223 0.078 0.000 2.093 249 L HA -0.055 4.314 4.340 0.049 0.000 0.208 249 L C 2.386 179.275 176.870 0.032 0.000 1.085 249 L CA 1.715 56.590 54.840 0.057 0.000 0.755 249 L CB -0.612 41.504 42.059 0.094 0.000 0.904 249 L HN 0.335 nan 8.230 nan 0.000 0.435 250 R N -0.417 120.105 120.500 0.037 0.000 2.105 250 R HA -0.224 4.145 4.340 0.049 0.000 0.239 250 R C 2.216 178.525 176.300 0.014 0.000 1.135 250 R CA 1.634 57.748 56.100 0.023 0.000 0.967 250 R CB -0.430 29.885 30.300 0.024 0.000 0.861 250 R HN 0.553 nan 8.270 nan 0.000 0.442 251 E N 0.932 121.142 120.200 0.017 0.000 2.085 251 E HA -0.212 4.167 4.350 0.049 0.000 0.194 251 E C 1.849 178.453 176.600 0.005 0.000 0.994 251 E CA 1.152 57.559 56.400 0.013 0.000 0.801 251 E CB 0.041 29.751 29.700 0.017 0.000 0.743 251 E HN 0.319 nan 8.360 nan 0.000 0.453 252 L N 0.352 121.576 121.223 0.002 0.000 2.068 252 L HA -0.087 4.282 4.340 0.049 0.000 0.204 252 L C 2.695 179.553 176.870 -0.020 0.000 1.076 252 L CA 0.929 55.763 54.840 -0.011 0.000 0.753 252 L CB -0.447 41.601 42.059 -0.019 0.000 0.910 252 L HN 0.171 nan 8.230 nan 0.000 0.439 253 V N -2.479 117.425 119.914 -0.018 0.000 3.141 253 V HA 0.183 4.332 4.120 0.049 0.000 0.265 253 V C 1.008 177.094 176.094 -0.014 0.000 1.126 253 V CA 0.624 62.911 62.300 -0.021 0.000 1.141 253 V CB -1.340 30.472 31.823 -0.019 0.000 0.743 253 V HN 0.240 nan 8.190 nan 0.000 0.492 254 G N 0.000 108.796 108.800 -0.007 0.000 5.446 254 G HA2 0.000 3.989 3.960 0.049 0.000 0.244 254 G HA3 0.000 3.989 3.960 0.049 0.000 0.244 254 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 254 G HN 0.000 nan 8.290 nan 0.000 0.925