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 3c34_1_A DATA FIRST_RESID 4 DATA SEQUENCE RTLIVTTILE EPYVMYRKSD KPLYGNDRFE GYCLDLLKEL SNILGFLYDV DATA SEQUENCE KLVPDGKYGA QNDKGEWNGM VKELIDHRAD LAVAPLTITY VREKVIDFSK DATA SEQUENCE PFMTLGISIL YRKGTPIDSA DDLAKQTKIE YGAVRDGSTM TFFKKSKIST DATA SEQUENCE YEKMWAFMSS RQQSALVKNS DEGIQRVLTT DYALLMESTS IEYVTQRNcN DATA SEQUENCE LTQIGGLIDS KGYGVGTPIG SPYRDKITIA ILQLQEEGKL HMMKEKWWRG DATA SEQUENCE NGcP 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.377 176.300 0.129 0.000 0.893 4 R CA 0.000 56.180 56.100 0.134 0.000 0.921 4 R CB 0.000 30.365 30.300 0.108 0.000 0.687 5 T N 3.223 117.825 114.554 0.080 0.000 2.753 5 T HA 0.502 4.853 4.350 0.001 0.000 0.297 5 T C -0.016 174.702 174.700 0.029 0.000 0.981 5 T CA -0.207 61.939 62.100 0.077 0.000 0.956 5 T CB 0.970 69.866 68.868 0.047 0.000 0.936 5 T HN 0.033 nan 8.240 nan 0.000 0.463 6 L N 4.091 125.322 121.223 0.014 0.000 2.350 6 L HA 0.463 4.804 4.340 0.001 0.000 0.275 6 L C 0.028 176.873 176.870 -0.042 0.000 1.099 6 L CA -1.134 53.622 54.840 -0.139 0.000 0.808 6 L CB 0.659 42.441 42.059 -0.462 0.000 1.149 6 L HN 0.363 nan 8.230 nan 0.000 0.442 7 I N 3.682 124.207 120.570 -0.075 0.000 2.325 7 I HA 0.239 4.409 4.170 0.001 0.000 0.291 7 I C 0.126 176.198 176.117 -0.075 0.000 1.019 7 I CA -0.395 60.883 61.300 -0.037 0.000 1.302 7 I CB 1.237 39.216 38.000 -0.034 0.000 1.401 7 I HN 0.167 nan 8.210 nan 0.000 0.485 8 V N 5.505 125.395 119.914 -0.040 0.000 2.384 8 V HA 0.331 4.451 4.120 0.001 0.000 0.287 8 V C 0.445 176.482 176.094 -0.095 0.000 1.020 8 V CA -0.576 61.672 62.300 -0.087 0.000 0.850 8 V CB 1.774 33.553 31.823 -0.073 0.000 0.987 8 V HN 0.833 nan 8.190 nan 0.000 0.436 9 T N 3.663 118.140 114.554 -0.128 0.000 2.882 9 T HA 0.615 4.966 4.350 0.001 0.000 0.287 9 T C -0.168 174.420 174.700 -0.186 0.000 0.992 9 T CA 0.184 62.199 62.100 -0.141 0.000 1.076 9 T CB 1.283 70.069 68.868 -0.136 0.000 0.961 9 T HN 0.946 nan 8.240 nan 0.000 0.490 10 T N 3.378 117.793 114.554 -0.231 0.000 2.645 10 T HA 0.707 5.057 4.350 0.001 0.000 0.300 10 T C -1.814 172.681 174.700 -0.341 0.000 1.210 10 T CA -0.651 61.274 62.100 -0.293 0.000 1.034 10 T CB 1.064 69.734 68.868 -0.330 0.000 1.537 10 T HN 0.686 nan 8.240 nan 0.000 0.492 11 I N 1.234 121.575 120.570 -0.383 0.000 2.841 11 I HA 0.491 4.662 4.170 0.001 0.000 0.298 11 I C -1.308 174.615 176.117 -0.323 0.000 1.304 11 I CA -1.176 59.897 61.300 -0.380 0.000 1.019 11 I CB 1.755 39.425 38.000 -0.550 0.000 1.282 11 I HN 0.598 nan 8.210 nan 0.000 0.432 12 L N 5.473 126.531 121.223 -0.275 0.000 2.410 12 L HA 0.318 4.659 4.340 0.001 0.000 0.273 12 L C -0.612 176.183 176.870 -0.123 0.000 1.144 12 L CA 0.422 55.120 54.840 -0.237 0.000 0.863 12 L CB 0.421 42.332 42.059 -0.247 0.000 1.140 12 L HN 0.512 nan 8.230 nan 0.000 0.463 13 E N 2.598 122.747 120.200 -0.085 0.000 2.428 13 E HA 0.170 4.521 4.350 0.001 0.000 0.307 13 E C -1.264 175.319 176.600 -0.029 0.000 0.902 13 E CA -0.398 56.005 56.400 0.005 0.000 0.799 13 E CB 1.094 30.852 29.700 0.096 0.000 1.351 13 E HN 0.461 nan 8.360 nan 0.000 0.392 14 E N 4.917 125.039 120.200 -0.129 0.000 2.384 14 E HA 0.130 4.481 4.350 0.001 0.000 0.266 14 E C -1.708 174.430 176.600 -0.769 0.000 1.012 14 E CA -1.391 54.789 56.400 -0.365 0.000 0.901 14 E CB 0.880 30.413 29.700 -0.277 0.000 0.967 14 E HN 0.313 nan 8.360 nan 0.000 0.435 15 P HA 0.049 nan 4.420 nan 0.000 0.266 15 P C -0.103 176.749 177.300 -0.746 0.000 1.561 15 P CA 0.152 62.732 63.100 -0.866 0.000 1.089 15 P CB 0.156 31.309 31.700 -0.912 0.000 1.534 16 Y N 0.191 120.259 120.300 -0.386 0.000 2.184 16 Y HA -0.001 4.550 4.550 0.001 0.000 0.290 16 Y C 1.349 177.072 175.900 -0.295 0.000 1.129 16 Y CA 0.977 58.936 58.100 -0.236 0.000 1.144 16 Y CB -0.021 38.358 38.460 -0.134 0.000 0.995 16 Y HN -0.255 nan 8.280 nan 0.000 0.513 17 V N 1.343 121.183 119.914 -0.124 0.000 2.567 17 V HA 0.333 4.453 4.120 0.001 0.000 0.298 17 V C -0.645 175.338 176.094 -0.185 0.000 1.047 17 V CA -0.866 61.312 62.300 -0.205 0.000 0.880 17 V CB 1.560 33.209 31.823 -0.288 0.000 1.009 17 V HN 0.096 nan 8.190 nan 0.000 0.429 18 M N 3.356 122.887 119.600 -0.114 0.000 2.619 18 M HA 0.607 5.087 4.480 0.001 0.000 0.297 18 M C -1.436 174.944 176.300 0.133 0.000 1.229 18 M CA -0.831 54.448 55.300 -0.036 0.000 0.860 18 M CB 2.732 35.330 32.600 -0.002 0.000 1.741 18 M HN 0.439 nan 8.290 nan 0.000 0.462 19 Y N 1.802 122.191 120.300 0.149 0.000 2.442 19 Y HA 0.227 4.778 4.550 0.000 0.000 0.330 19 Y C 0.662 176.602 175.900 0.067 0.000 1.129 19 Y CA -0.044 58.118 58.100 0.105 0.000 1.365 19 Y CB 0.259 38.751 38.460 0.052 0.000 1.233 19 Y HN 0.451 nan 8.280 nan 0.000 0.529 20 R N 2.660 123.297 120.500 0.229 0.000 2.738 20 R HA 0.140 4.480 4.340 0.001 0.000 0.268 20 R C -0.178 176.174 176.300 0.086 0.000 1.062 20 R CA -0.563 55.623 56.100 0.142 0.000 1.158 20 R CB 0.429 30.790 30.300 0.102 0.000 1.046 20 R HN 0.365 nan 8.270 nan 0.000 0.493 21 K N 1.377 121.822 120.400 0.076 0.000 2.248 21 K HA 0.234 4.554 4.320 0.001 0.000 0.281 21 K C -0.462 176.149 176.600 0.018 0.000 1.054 21 K CA -0.052 56.259 56.287 0.040 0.000 0.903 21 K CB 1.744 34.274 32.500 0.050 0.000 1.077 21 K HN 0.475 nan 8.250 nan 0.000 0.474 22 S N 1.476 117.170 115.700 -0.010 0.000 2.556 22 S HA 0.223 4.693 4.470 0.001 0.000 0.271 22 S C -0.148 174.438 174.600 -0.024 0.000 1.135 22 S CA -0.648 57.543 58.200 -0.015 0.000 0.858 22 S CB 1.049 64.232 63.200 -0.028 0.000 1.114 22 S HN 0.461 nan 8.310 nan 0.000 0.468 23 D N 1.820 122.212 120.400 -0.014 0.000 2.310 23 D HA 0.060 4.701 4.640 0.001 0.000 0.212 23 D C 0.625 176.911 176.300 -0.023 0.000 0.965 23 D CA 1.120 55.111 54.000 -0.016 0.000 0.879 23 D CB 0.097 40.893 40.800 -0.007 0.000 0.921 23 D HN 0.647 nan 8.370 nan 0.000 0.510 24 K N -0.085 120.299 120.400 -0.027 0.000 2.395 24 K HA 0.605 4.925 4.320 0.001 0.000 0.245 24 K C -3.034 173.525 176.600 -0.069 0.000 1.017 24 K CA -1.858 54.413 56.287 -0.027 0.000 0.852 24 K CB 1.538 34.042 32.500 0.007 0.000 1.311 24 K HN -0.358 nan 8.250 nan 0.000 0.452 25 P HA 0.126 nan 4.420 nan 0.000 0.268 25 P C -0.895 176.202 177.300 -0.338 0.000 1.205 25 P CA -0.122 62.828 63.100 -0.250 0.000 0.771 25 P CB 0.425 31.960 31.700 -0.274 0.000 0.858 26 L N 3.125 124.060 121.223 -0.479 0.000 2.334 26 L HA 0.517 4.857 4.340 0.001 0.000 0.272 26 L C -0.355 176.138 176.870 -0.628 0.000 1.020 26 L CA -0.747 53.866 54.840 -0.378 0.000 0.812 26 L CB 0.836 42.737 42.059 -0.265 0.000 1.264 26 L HN 0.377 nan 8.230 nan 0.000 0.439 27 Y N -0.223 120.005 120.300 -0.119 0.000 2.553 27 Y HA 0.658 5.208 4.550 0.001 0.000 0.347 27 Y C 0.779 176.618 175.900 -0.101 0.000 1.019 27 Y CA -0.151 57.889 58.100 -0.100 0.000 1.032 27 Y CB 1.945 40.368 38.460 -0.062 0.000 1.284 27 Y HN 0.789 nan 8.280 nan 0.000 0.466 28 G N 1.701 110.549 108.800 0.080 0.000 2.575 28 G HA2 -0.362 3.598 3.960 0.001 0.000 0.267 28 G HA3 -0.362 3.598 3.960 0.001 0.000 0.267 28 G C 0.523 175.436 174.900 0.022 0.000 1.264 28 G CA 0.432 45.571 45.100 0.065 0.000 0.935 28 G HN 0.695 nan 8.290 nan 0.000 0.568 29 N N 0.610 119.362 118.700 0.085 0.000 2.364 29 N HA -0.038 4.703 4.740 0.001 0.000 0.183 29 N C 1.614 177.175 175.510 0.084 0.000 1.022 29 N CA 1.425 54.582 53.050 0.178 0.000 0.883 29 N CB -0.341 38.248 38.487 0.170 0.000 0.965 29 N HN 0.602 nan 8.380 nan 0.000 0.438 30 D N 0.569 120.970 120.400 0.002 0.000 2.350 30 D HA -0.000 4.640 4.640 0.001 0.000 0.216 30 D C 1.608 177.843 176.300 -0.107 0.000 0.968 30 D CA 0.413 54.406 54.000 -0.011 0.000 0.894 30 D CB 0.160 40.965 40.800 0.009 0.000 0.909 30 D HN 0.155 nan 8.370 nan 0.000 0.520 31 R N -1.044 119.260 120.500 -0.327 0.000 2.148 31 R HA 0.004 4.345 4.340 0.001 0.000 0.227 31 R C -0.057 176.039 176.300 -0.341 0.000 1.103 31 R CA 0.538 56.339 56.100 -0.499 0.000 0.983 31 R CB 0.064 29.765 30.300 -0.998 0.000 0.874 31 R HN 0.141 nan 8.270 nan 0.000 0.451 32 F N 0.321 120.352 119.950 0.135 0.000 2.522 32 F HA 0.324 4.852 4.527 0.000 0.000 0.324 32 F C 0.181 176.015 175.800 0.057 0.000 1.077 32 F CA -1.424 56.625 58.000 0.081 0.000 0.944 32 F CB 1.444 40.458 39.000 0.022 0.000 1.175 32 F HN -0.056 nan 8.300 nan 0.000 0.468 33 E N 0.358 120.689 120.200 0.218 0.000 2.446 33 E HA 0.885 5.236 4.350 0.001 0.000 0.276 33 E C -0.601 175.862 176.600 -0.228 0.000 0.969 33 E CA -1.384 55.069 56.400 0.088 0.000 0.800 33 E CB 2.602 32.436 29.700 0.223 0.000 1.341 33 E HN 0.931 nan 8.360 nan 0.000 0.460 34 G N -0.367 108.026 108.800 -0.680 0.000 2.361 34 G HA2 -0.153 3.807 3.960 0.001 0.000 0.331 34 G HA3 -0.153 3.807 3.960 0.001 0.000 0.331 34 G C -0.573 173.546 174.900 -1.303 0.000 1.324 34 G CA -0.320 43.886 45.100 -1.489 0.000 0.984 34 G HN 0.674 nan 8.290 nan 0.000 0.586 35 Y N -0.228 119.212 120.300 -1.433 0.000 2.165 35 Y HA -0.130 4.421 4.550 0.001 0.000 0.286 35 Y C 2.945 178.683 175.900 -0.271 0.000 1.155 35 Y CA 3.112 60.807 58.100 -0.675 0.000 1.164 35 Y CB -0.242 38.098 38.460 -0.200 0.000 0.978 35 Y HN 0.546 nan 8.280 nan 0.000 0.513 36 C N -0.193 119.098 119.300 -0.014 0.000 2.446 36 C HA -0.081 4.380 4.460 0.001 0.000 0.279 36 C C 2.611 177.482 174.990 -0.198 0.000 1.366 36 C CA 0.283 59.261 59.018 -0.067 0.000 1.763 36 C CB -1.252 26.482 27.740 -0.009 0.000 1.929 36 C HN 0.581 nan 8.230 nan 0.000 0.509 37 L N 0.876 121.989 121.223 -0.183 0.000 2.056 37 L HA -0.084 4.256 4.340 0.001 0.000 0.207 37 L C 2.140 178.955 176.870 -0.092 0.000 1.078 37 L CA 1.996 56.773 54.840 -0.106 0.000 0.749 37 L CB -1.525 40.526 42.059 -0.013 0.000 0.901 37 L HN 0.319 nan 8.230 nan 0.000 0.433 38 D N -0.242 120.096 120.400 -0.104 0.000 2.117 38 D HA -0.178 4.462 4.640 0.001 0.000 0.197 38 D C 2.180 178.379 176.300 -0.169 0.000 0.987 38 D CA 0.785 54.754 54.000 -0.052 0.000 0.829 38 D CB -0.115 40.726 40.800 0.068 0.000 0.961 38 D HN 0.121 nan 8.370 nan 0.000 0.460 39 L N 0.539 121.570 121.223 -0.319 0.000 2.012 39 L HA -0.118 4.222 4.340 0.001 0.000 0.210 39 L C 2.160 178.880 176.870 -0.250 0.000 1.073 39 L CA 1.432 56.067 54.840 -0.341 0.000 0.748 39 L CB -0.622 41.138 42.059 -0.497 0.000 0.891 39 L HN 0.035 nan 8.230 nan 0.000 0.431 40 L N -0.442 120.614 121.223 -0.278 0.000 2.013 40 L HA -0.304 4.037 4.340 0.001 0.000 0.212 40 L C 2.711 179.379 176.870 -0.338 0.000 1.073 40 L CA 2.017 56.637 54.840 -0.367 0.000 0.753 40 L CB -0.505 41.206 42.059 -0.580 0.000 0.890 40 L HN 0.362 nan 8.230 nan 0.000 0.432 41 K N -0.348 119.950 120.400 -0.170 0.000 2.026 41 K HA -0.201 4.119 4.320 0.001 0.000 0.208 41 K C 2.061 178.615 176.600 -0.076 0.000 1.048 41 K CA 1.361 57.637 56.287 -0.017 0.000 0.929 41 K CB 0.087 32.617 32.500 0.050 0.000 0.713 41 K HN 0.201 nan 8.250 nan 0.000 0.439 42 E N 0.774 120.919 120.200 -0.091 0.000 2.051 42 E HA -0.186 4.165 4.350 0.001 0.000 0.192 42 E C 2.151 178.694 176.600 -0.095 0.000 0.991 42 E CA 1.098 57.452 56.400 -0.077 0.000 0.799 42 E CB -0.228 29.432 29.700 -0.068 0.000 0.748 42 E HN 0.375 nan 8.360 nan 0.000 0.449 43 L N 1.422 122.580 121.223 -0.108 0.000 2.046 43 L HA -0.184 4.157 4.340 0.001 0.000 0.208 43 L C 2.706 179.427 176.870 -0.248 0.000 1.077 43 L CA 1.548 56.355 54.840 -0.056 0.000 0.747 43 L CB -0.621 41.484 42.059 0.076 0.000 0.896 43 L HN 0.147 nan 8.230 nan 0.000 0.432 44 S N -0.536 114.829 115.700 -0.558 0.000 2.402 44 S HA -0.132 4.338 4.470 0.001 0.000 0.229 44 S C 1.761 176.083 174.600 -0.463 0.000 1.021 44 S CA 1.108 58.669 58.200 -1.065 0.000 0.974 44 S CB -0.429 62.340 63.200 -0.718 0.000 0.800 44 S HN 0.396 nan 8.310 nan 0.000 0.484 45 N N 1.980 120.545 118.700 -0.225 0.000 2.142 45 N HA 0.125 4.866 4.740 0.001 0.000 0.186 45 N C 1.715 177.179 175.510 -0.077 0.000 1.023 45 N CA 1.412 54.394 53.050 -0.113 0.000 0.852 45 N CB -0.517 37.933 38.487 -0.062 0.000 0.998 45 N HN 0.481 nan 8.380 nan 0.000 0.424 46 I N 0.439 120.971 120.570 -0.063 0.000 2.202 46 I HA -0.171 4.000 4.170 0.001 0.000 0.242 46 I C 1.688 177.818 176.117 0.021 0.000 1.091 46 I CA 0.971 62.266 61.300 -0.007 0.000 1.368 46 I CB -0.045 37.965 38.000 0.017 0.000 1.058 46 I HN 0.035 nan 8.210 nan 0.000 0.410 47 L N -0.032 121.210 121.223 0.032 0.000 2.477 47 L HA 0.248 4.589 4.340 0.001 0.000 0.220 47 L C 1.112 178.069 176.870 0.146 0.000 1.106 47 L CA 0.374 55.306 54.840 0.154 0.000 0.851 47 L CB -0.216 42.068 42.059 0.376 0.000 0.994 47 L HN 0.434 nan 8.230 nan 0.000 0.462 48 G N 1.454 110.254 108.800 -0.001 0.000 2.368 48 G HA2 -0.282 3.678 3.960 0.001 0.000 0.290 48 G HA3 -0.282 3.678 3.960 0.001 0.000 0.290 48 G C -0.270 174.708 174.900 0.130 0.000 1.098 48 G CA 0.194 45.306 45.100 0.020 0.000 1.073 48 G HN 0.310 nan 8.290 nan 0.000 0.511 49 F N -1.617 118.394 119.950 0.102 0.000 2.593 49 F HA 0.890 5.418 4.527 0.001 0.000 0.320 49 F C -0.138 175.731 175.800 0.115 0.000 1.060 49 F CA -2.258 55.801 58.000 0.099 0.000 0.940 49 F CB 1.214 40.259 39.000 0.076 0.000 1.268 49 F HN 0.090 nan 8.300 nan 0.000 0.475 50 L N 1.774 123.200 121.223 0.339 0.000 2.365 50 L HA 0.619 4.959 4.340 0.001 0.000 0.267 50 L C -1.036 176.055 176.870 0.368 0.000 1.033 50 L CA -1.236 53.703 54.840 0.165 0.000 0.802 50 L CB 1.705 43.785 42.059 0.033 0.000 1.267 50 L HN 0.882 nan 8.230 nan 0.000 0.457 51 Y N -1.718 118.683 120.300 0.168 0.000 2.609 51 Y HA 0.620 5.170 4.550 0.001 0.000 0.336 51 Y C -1.486 174.464 175.900 0.082 0.000 1.129 51 Y CA -1.443 56.744 58.100 0.144 0.000 1.040 51 Y CB 1.360 39.956 38.460 0.225 0.000 1.310 51 Y HN 0.346 nan 8.280 nan 0.000 0.460 52 D N 1.645 122.180 120.400 0.225 0.000 2.620 52 D HA 0.439 5.080 4.640 0.001 0.000 0.252 52 D C -1.526 174.880 176.300 0.176 0.000 1.207 52 D CA -0.314 53.774 54.000 0.147 0.000 0.884 52 D CB 2.273 43.121 40.800 0.080 0.000 1.262 52 D HN 0.547 nan 8.370 nan 0.000 0.552 53 V N 4.830 124.879 119.914 0.225 0.000 2.432 53 V HA 0.402 4.522 4.120 0.001 0.000 0.275 53 V C 0.228 176.408 176.094 0.144 0.000 1.043 53 V CA -0.343 62.054 62.300 0.162 0.000 0.925 53 V CB 1.282 33.227 31.823 0.204 0.000 0.985 53 V HN 0.340 nan 8.190 nan 0.000 0.466 54 K N 5.273 125.691 120.400 0.029 0.000 2.507 54 K HA 0.519 4.839 4.320 0.001 0.000 0.252 54 K C -0.832 175.737 176.600 -0.051 0.000 0.943 54 K CA -0.596 55.713 56.287 0.037 0.000 0.808 54 K CB 2.434 34.948 32.500 0.023 0.000 1.142 54 K HN 0.497 nan 8.250 nan 0.000 0.426 55 L N 1.897 123.104 121.223 -0.028 0.000 2.485 55 L HA 0.101 4.441 4.340 0.001 0.000 0.275 55 L C 0.871 177.693 176.870 -0.080 0.000 1.207 55 L CA -0.428 54.350 54.840 -0.104 0.000 0.855 55 L CB 0.640 42.677 42.059 -0.038 0.000 1.114 55 L HN 0.269 nan 8.230 nan 0.000 0.485 56 V N 6.512 126.351 119.914 -0.126 0.000 2.540 56 V HA 0.034 4.155 4.120 0.001 0.000 0.297 56 V C -1.284 174.772 176.094 -0.062 0.000 1.024 56 V CA -0.803 61.436 62.300 -0.101 0.000 1.105 56 V CB 1.233 32.971 31.823 -0.142 0.000 0.938 56 V HN 0.659 nan 8.190 nan 0.000 0.482 57 P HA -0.084 nan 4.420 nan 0.000 0.217 57 P C 0.905 178.199 177.300 -0.010 0.000 1.150 57 P CA 1.330 64.423 63.100 -0.012 0.000 0.832 57 P CB 0.075 31.774 31.700 -0.001 0.000 0.787 58 D N -1.531 118.861 120.400 -0.014 0.000 2.349 58 D HA 0.056 4.697 4.640 0.001 0.000 0.224 58 D C 1.293 177.586 176.300 -0.011 0.000 1.029 58 D CA 0.628 54.626 54.000 -0.003 0.000 0.879 58 D CB -1.112 39.693 40.800 0.009 0.000 0.906 58 D HN 0.162 nan 8.370 nan 0.000 0.528 59 G N 0.249 109.025 108.800 -0.040 0.000 2.198 59 G HA2 -0.264 3.696 3.960 0.001 0.000 0.260 59 G HA3 -0.264 3.696 3.960 0.001 0.000 0.260 59 G C -0.011 174.856 174.900 -0.056 0.000 1.025 59 G CA 0.311 45.377 45.100 -0.058 0.000 0.769 59 G HN 0.387 nan 8.290 nan 0.000 0.507 60 K N -1.457 118.909 120.400 -0.056 0.000 2.328 60 K HA 0.573 4.893 4.320 0.001 0.000 0.246 60 K C 0.560 177.130 176.600 -0.050 0.000 0.955 60 K CA -1.026 55.269 56.287 0.013 0.000 0.817 60 K CB 1.231 33.772 32.500 0.068 0.000 1.208 60 K HN 0.014 nan 8.250 nan 0.000 0.432 61 Y N 0.432 120.746 120.300 0.023 0.000 2.176 61 Y HA 0.087 4.637 4.550 0.001 0.000 0.291 61 Y C 1.206 177.153 175.900 0.079 0.000 1.122 61 Y CA 1.388 59.504 58.100 0.027 0.000 1.128 61 Y CB 0.426 38.902 38.460 0.028 0.000 1.005 61 Y HN 0.830 nan 8.280 nan 0.000 0.509 62 G N -0.712 108.273 108.800 0.309 0.000 2.163 62 G HA2 0.488 4.448 3.960 0.001 0.000 0.191 62 G HA3 0.488 4.448 3.960 0.001 0.000 0.191 62 G C -1.584 173.598 174.900 0.469 0.000 1.517 62 G CA -0.465 44.859 45.100 0.372 0.000 1.024 62 G HN 0.434 nan 8.290 nan 0.000 0.664 63 A N 2.216 125.217 122.820 0.302 0.000 2.569 63 A HA 0.943 5.264 4.320 0.001 0.000 0.290 63 A C -0.456 176.859 177.584 -0.448 0.000 1.136 63 A CA -0.716 51.310 52.037 -0.018 0.000 0.710 63 A CB 1.671 20.673 19.000 0.003 0.000 1.303 63 A HN 0.707 nan 8.150 nan 0.000 0.413 64 Q N 0.754 120.076 119.800 -0.798 0.000 2.256 64 Q HA 0.338 4.679 4.340 0.001 0.000 0.257 64 Q C -0.395 175.353 176.000 -0.419 0.000 0.936 64 Q CA -0.908 54.353 55.803 -0.903 0.000 0.903 64 Q CB 1.639 29.798 28.738 -0.964 0.000 1.263 64 Q HN 0.847 nan 8.270 nan 0.000 0.440 65 N N 1.010 119.528 118.700 -0.303 0.000 2.418 65 N HA -0.020 4.720 4.740 0.001 0.000 0.283 65 N C 0.317 175.741 175.510 -0.143 0.000 1.267 65 N CA -0.246 52.706 53.050 -0.165 0.000 0.975 65 N CB 0.352 38.779 38.487 -0.102 0.000 1.167 65 N HN 0.469 nan 8.380 nan 0.000 0.581 66 D N -0.107 120.244 120.400 -0.082 0.000 2.191 66 D HA -0.242 4.399 4.640 0.001 0.000 0.195 66 D C 0.553 176.822 176.300 -0.051 0.000 1.003 66 D CA 1.619 55.587 54.000 -0.054 0.000 0.867 66 D CB -0.198 40.584 40.800 -0.030 0.000 0.926 66 D HN 0.627 nan 8.370 nan 0.000 0.450 67 K N -0.207 120.160 120.400 -0.055 0.000 2.404 67 K HA 0.230 4.550 4.320 0.001 0.000 0.194 67 K C 1.288 177.857 176.600 -0.051 0.000 1.023 67 K CA 0.515 56.778 56.287 -0.039 0.000 1.094 67 K CB 0.724 33.209 32.500 -0.025 0.000 0.841 67 K HN 0.285 nan 8.250 nan 0.000 0.523 68 G N 2.366 111.103 108.800 -0.105 0.000 2.153 68 G HA2 -0.290 3.671 3.960 0.001 0.000 0.252 68 G HA3 -0.290 3.671 3.960 0.001 0.000 0.252 68 G C -0.393 174.400 174.900 -0.177 0.000 0.994 68 G CA 0.184 45.195 45.100 -0.148 0.000 0.698 68 G HN 0.444 nan 8.290 nan 0.000 0.521 69 E N -1.080 119.030 120.200 -0.150 0.000 2.301 69 E HA 0.497 4.847 4.350 0.001 0.000 0.275 69 E C -0.090 176.407 176.600 -0.172 0.000 1.030 69 E CA -0.665 55.698 56.400 -0.062 0.000 0.852 69 E CB 0.783 30.477 29.700 -0.010 0.000 1.060 69 E HN 0.385 nan 8.360 nan 0.000 0.401 70 W N 2.046 123.350 121.300 0.007 0.000 2.509 70 W HA 0.247 4.908 4.660 0.001 0.000 0.351 70 W C 0.439 176.960 176.519 0.004 0.000 1.107 70 W CA -0.280 57.069 57.345 0.007 0.000 1.264 70 W CB 0.941 30.399 29.460 -0.003 0.000 1.312 70 W HN 0.575 nan 8.180 nan 0.000 0.608 71 N N 0.203 119.073 118.700 0.284 0.000 3.167 71 N HA 0.773 5.514 4.740 0.001 0.000 0.323 71 N C 0.344 175.951 175.510 0.161 0.000 1.478 71 N CA -0.016 53.132 53.050 0.163 0.000 0.753 71 N CB 0.152 38.697 38.487 0.095 0.000 1.721 71 N HN 0.759 nan 8.380 nan 0.000 0.618 72 G N -0.425 108.424 108.800 0.082 0.000 2.601 72 G HA2 -0.298 3.662 3.960 0.001 0.000 0.252 72 G HA3 -0.298 3.662 3.960 0.001 0.000 0.252 72 G C 0.636 175.533 174.900 -0.006 0.000 1.294 72 G CA 0.533 45.656 45.100 0.038 0.000 0.912 72 G HN 0.664 nan 8.290 nan 0.000 0.574 73 M N -0.446 119.121 119.600 -0.055 0.000 2.229 73 M HA -0.067 4.413 4.480 0.001 0.000 0.264 73 M C 2.754 178.990 176.300 -0.106 0.000 1.063 73 M CA 1.756 56.994 55.300 -0.104 0.000 1.114 73 M CB -0.459 32.050 32.600 -0.152 0.000 1.387 73 M HN 0.363 nan 8.290 nan 0.000 0.420 74 V N 0.621 120.494 119.914 -0.068 0.000 2.343 74 V HA -0.270 3.850 4.120 0.001 0.000 0.247 74 V C 2.388 178.380 176.094 -0.170 0.000 1.051 74 V CA 1.969 64.162 62.300 -0.178 0.000 1.036 74 V CB -0.669 31.034 31.823 -0.200 0.000 0.654 74 V HN 0.393 nan 8.190 nan 0.000 0.451 75 K N 0.225 120.610 120.400 -0.025 0.000 2.097 75 K HA -0.135 4.185 4.320 0.001 0.000 0.205 75 K C 2.028 178.599 176.600 -0.048 0.000 1.050 75 K CA 1.211 57.502 56.287 0.006 0.000 0.938 75 K CB -0.303 32.259 32.500 0.104 0.000 0.718 75 K HN 0.371 nan 8.250 nan 0.000 0.442 76 E N 0.640 120.803 120.200 -0.063 0.000 2.097 76 E HA -0.197 4.153 4.350 0.001 0.000 0.196 76 E C 2.021 178.542 176.600 -0.133 0.000 1.000 76 E CA 1.331 57.682 56.400 -0.082 0.000 0.804 76 E CB -0.260 29.387 29.700 -0.089 0.000 0.740 76 E HN 0.372 nan 8.360 nan 0.000 0.454 77 L N 0.153 121.260 121.223 -0.193 0.000 2.072 77 L HA -0.086 4.255 4.340 0.001 0.000 0.205 77 L C 2.602 179.273 176.870 -0.332 0.000 1.079 77 L CA 0.623 55.293 54.840 -0.284 0.000 0.752 77 L CB -0.369 41.497 42.059 -0.321 0.000 0.906 77 L HN 0.058 nan 8.230 nan 0.000 0.436 78 I N 0.218 120.637 120.570 -0.252 0.000 2.194 78 I HA -0.315 3.855 4.170 0.001 0.000 0.246 78 I C 1.453 177.532 176.117 -0.063 0.000 1.093 78 I CA 1.336 62.523 61.300 -0.188 0.000 1.355 78 I CB -0.293 37.619 38.000 -0.147 0.000 1.046 78 I HN 0.266 nan 8.210 nan 0.000 0.413 79 D N -0.540 119.840 120.400 -0.033 0.000 2.349 79 D HA -0.032 4.608 4.640 0.001 0.000 0.224 79 D C 0.301 176.677 176.300 0.127 0.000 1.029 79 D CA 0.380 54.414 54.000 0.057 0.000 0.879 79 D CB -0.241 40.577 40.800 0.030 0.000 0.906 79 D HN 0.316 nan 8.370 nan 0.000 0.528 80 H N -0.595 118.443 119.070 -0.053 0.000 2.770 80 H HA -0.174 4.382 4.556 0.001 0.000 0.309 80 H C 0.952 176.255 175.328 -0.043 0.000 1.206 80 H CA 0.491 56.509 56.048 -0.050 0.000 1.147 80 H CB -0.982 28.757 29.762 -0.039 0.000 1.422 80 H HN 0.321 nan 8.280 nan 0.000 0.420 81 R N -0.363 120.139 120.500 0.002 0.000 2.312 81 R HA 0.420 4.761 4.340 0.001 0.000 0.205 81 R C 0.761 177.040 176.300 -0.036 0.000 0.904 81 R CA 0.773 56.870 56.100 -0.006 0.000 1.052 81 R CB 0.958 31.251 30.300 -0.012 0.000 1.014 81 R HN 0.260 nan 8.270 nan 0.000 0.503 82 A N -0.086 122.689 122.820 -0.075 0.000 2.539 82 A HA 0.317 4.637 4.320 0.001 0.000 0.296 82 A C -0.611 176.893 177.584 -0.133 0.000 1.073 82 A CA -0.799 51.179 52.037 -0.099 0.000 0.700 82 A CB 1.605 20.535 19.000 -0.117 0.000 1.296 82 A HN -0.077 nan 8.150 nan 0.000 0.405 83 D N 0.032 120.344 120.400 -0.147 0.000 2.216 83 D HA 0.162 4.803 4.640 0.001 0.000 0.208 83 D C 0.195 176.358 176.300 -0.228 0.000 0.960 83 D CA 1.411 55.299 54.000 -0.187 0.000 0.861 83 D CB 0.230 40.873 40.800 -0.262 0.000 0.985 83 D HN 0.452 nan 8.370 nan 0.000 0.493 84 L N -0.289 120.796 121.223 -0.230 0.000 2.393 84 L HA 0.618 4.958 4.340 0.001 0.000 0.260 84 L C -0.976 175.783 176.870 -0.185 0.000 1.002 84 L CA -1.111 53.597 54.840 -0.220 0.000 0.818 84 L CB 2.469 44.374 42.059 -0.256 0.000 1.369 84 L HN -0.257 nan 8.230 nan 0.000 0.412 85 A N 1.773 124.493 122.820 -0.167 0.000 2.304 85 A HA 0.784 5.104 4.320 0.001 0.000 0.314 85 A C -0.960 176.572 177.584 -0.087 0.000 1.187 85 A CA -0.481 51.470 52.037 -0.143 0.000 0.810 85 A CB 1.368 20.275 19.000 -0.155 0.000 1.183 85 A HN 0.359 nan 8.150 nan 0.000 0.487 86 V N 1.980 121.831 119.914 -0.105 0.000 2.349 86 V HA 0.793 4.913 4.120 0.001 0.000 0.284 86 V C 0.254 176.298 176.094 -0.084 0.000 1.014 86 V CA 0.468 62.723 62.300 -0.076 0.000 0.826 86 V CB 0.493 32.226 31.823 -0.150 0.000 1.009 86 V HN 1.552 nan 8.190 nan 0.000 0.431 87 A N 6.436 129.257 122.820 0.002 0.000 2.515 87 A HA 0.828 5.148 4.320 0.001 0.000 0.292 87 A C -3.070 174.439 177.584 -0.125 0.000 1.065 87 A CA -0.926 51.062 52.037 -0.083 0.000 0.641 87 A CB 1.526 20.444 19.000 -0.137 0.000 1.306 87 A HN 0.438 nan 8.150 nan 0.000 0.441 88 P HA 0.287 nan 4.420 nan 0.000 0.230 88 P C -0.779 175.987 177.300 -0.891 0.000 1.791 88 P CA 0.169 62.438 63.100 -1.386 0.000 1.020 88 P CB -0.377 30.183 31.700 -1.900 0.000 1.977 89 L N 2.429 123.502 121.223 -0.249 0.000 2.268 89 L HA 0.290 4.630 4.340 0.001 0.000 0.289 89 L C 0.065 177.052 176.870 0.196 0.000 1.064 89 L CA 0.104 55.023 54.840 0.131 0.000 0.824 89 L CB 0.370 42.603 42.059 0.291 0.000 1.202 89 L HN -0.026 nan 8.230 nan 0.000 0.433 90 T N 6.230 120.877 114.554 0.155 0.000 2.888 90 T HA 0.252 4.603 4.350 0.001 0.000 0.301 90 T C 0.587 175.192 174.700 -0.159 0.000 1.001 90 T CA 0.143 62.304 62.100 0.102 0.000 1.147 90 T CB -0.017 68.886 68.868 0.057 0.000 0.931 90 T HN 0.407 nan 8.240 nan 0.000 0.541 91 I N 4.577 124.878 120.570 -0.448 0.000 2.421 91 I HA 0.192 4.363 4.170 0.001 0.000 0.291 91 I C 1.109 176.984 176.117 -0.404 0.000 1.089 91 I CA -0.030 60.733 61.300 -0.895 0.000 1.354 91 I CB -0.005 37.503 38.000 -0.819 0.000 1.413 91 I HN 0.721 nan 8.210 nan 0.000 0.513 92 T N 1.767 116.174 114.554 -0.245 0.000 2.906 92 T HA 0.245 4.596 4.350 0.001 0.000 0.295 92 T C 0.643 175.396 174.700 0.088 0.000 1.075 92 T CA -0.689 61.405 62.100 -0.009 0.000 1.005 92 T CB 1.327 70.248 68.868 0.088 0.000 1.136 92 T HN 0.487 nan 8.240 nan 0.000 0.498 93 Y N 2.483 122.791 120.300 0.014 0.000 2.114 93 Y HA -0.192 4.358 4.550 0.001 0.000 0.282 93 Y C 2.305 178.265 175.900 0.100 0.000 1.165 93 Y CA 2.725 60.850 58.100 0.042 0.000 1.148 93 Y CB -0.730 37.747 38.460 0.028 0.000 0.972 93 Y HN 0.525 nan 8.280 nan 0.000 0.504 94 V N -0.959 119.074 119.914 0.198 0.000 2.515 94 V HA -0.188 3.933 4.120 0.001 0.000 0.250 94 V C 2.193 178.416 176.094 0.215 0.000 1.058 94 V CA 2.014 64.435 62.300 0.200 0.000 1.064 94 V CB -0.790 31.260 31.823 0.379 0.000 0.675 94 V HN 0.347 nan 8.190 nan 0.000 0.461 95 R N -0.021 120.592 120.500 0.188 0.000 2.093 95 R HA 0.023 4.363 4.340 0.001 0.000 0.224 95 R C 2.415 178.727 176.300 0.021 0.000 1.101 95 R CA 1.191 57.304 56.100 0.023 0.000 0.979 95 R CB -0.315 30.146 30.300 0.269 0.000 0.877 95 R HN 0.527 nan 8.270 nan 0.000 0.441 96 E N 1.039 121.311 120.200 0.121 0.000 2.265 96 E HA -0.166 4.184 4.350 0.001 0.000 0.196 96 E C 1.434 177.995 176.600 -0.064 0.000 0.996 96 E CA 1.010 57.463 56.400 0.089 0.000 0.832 96 E CB 0.114 29.856 29.700 0.070 0.000 0.756 96 E HN 0.306 nan 8.360 nan 0.000 0.491 97 K N 0.242 120.553 120.400 -0.148 0.000 2.365 97 K HA -0.061 4.260 4.320 0.001 0.000 0.199 97 K C 1.995 178.511 176.600 -0.139 0.000 1.045 97 K CA 0.935 57.128 56.287 -0.157 0.000 0.962 97 K CB 0.359 32.742 32.500 -0.195 0.000 0.759 97 K HN 0.068 nan 8.250 nan 0.000 0.469 98 V N -2.937 116.843 119.914 -0.224 0.000 3.562 98 V HA 0.351 4.471 4.120 0.001 0.000 0.270 98 V C 0.603 176.497 176.094 -0.333 0.000 1.418 98 V CA -0.274 61.843 62.300 -0.305 0.000 1.033 98 V CB 0.080 31.581 31.823 -0.536 0.000 0.820 98 V HN -0.045 nan 8.190 nan 0.000 0.441 99 I N -0.038 120.331 120.570 -0.336 0.000 3.264 99 I HA 0.581 4.751 4.170 0.001 0.000 0.315 99 I C -1.212 174.743 176.117 -0.269 0.000 1.154 99 I CA -0.732 60.357 61.300 -0.352 0.000 0.962 99 I CB 2.373 40.063 38.000 -0.516 0.000 1.265 99 I HN -0.050 nan 8.210 nan 0.000 0.463 100 D N 1.308 121.543 120.400 -0.275 0.000 2.217 100 D HA 0.544 5.184 4.640 0.001 0.000 0.248 100 D C -1.214 174.944 176.300 -0.237 0.000 1.008 100 D CA 0.131 54.047 54.000 -0.141 0.000 0.914 100 D CB 1.636 42.392 40.800 -0.073 0.000 1.182 100 D HN 0.064 nan 8.370 nan 0.000 0.451 101 F N 0.092 120.021 119.950 -0.035 0.000 2.561 101 F HA 0.270 4.797 4.527 0.001 0.000 0.321 101 F C 1.072 176.882 175.800 0.016 0.000 1.065 101 F CA -0.835 57.160 58.000 -0.008 0.000 0.934 101 F CB 1.496 40.489 39.000 -0.011 0.000 1.215 101 F HN 0.165 nan 8.300 nan 0.000 0.471 102 S N 1.353 117.210 115.700 0.261 0.000 2.606 102 S HA 0.311 4.782 4.470 0.001 0.000 0.257 102 S C -0.093 174.609 174.600 0.171 0.000 1.327 102 S CA -0.909 57.407 58.200 0.194 0.000 0.984 102 S CB 0.472 63.797 63.200 0.210 0.000 0.941 102 S HN 0.557 nan 8.310 nan 0.000 0.576 103 K N 1.261 121.733 120.400 0.120 0.000 2.336 103 K HA 0.224 4.545 4.320 0.001 0.000 0.262 103 K C -2.408 174.237 176.600 0.075 0.000 0.992 103 K CA -1.346 54.984 56.287 0.071 0.000 0.927 103 K CB -0.288 32.247 32.500 0.058 0.000 0.956 103 K HN 0.487 nan 8.250 nan 0.000 0.495 104 P HA -0.023 nan 4.420 nan 0.000 0.271 104 P C -0.143 177.172 177.300 0.025 0.000 1.216 104 P CA 0.082 63.125 63.100 -0.096 0.000 0.776 104 P CB 0.164 31.755 31.700 -0.182 0.000 0.881 105 F N 0.439 120.462 119.950 0.120 0.000 2.776 105 F HA 0.483 5.011 4.527 0.001 0.000 0.300 105 F C 0.544 176.439 175.800 0.159 0.000 1.116 105 F CA -0.183 57.912 58.000 0.158 0.000 1.375 105 F CB 0.084 39.218 39.000 0.223 0.000 1.109 105 F HN 0.092 nan 8.300 nan 0.000 0.585 106 M N 1.319 120.833 119.600 -0.143 0.000 2.421 106 M HA 0.403 4.884 4.480 0.001 0.000 0.287 106 M C -1.179 174.936 176.300 -0.308 0.000 1.183 106 M CA -0.521 54.707 55.300 -0.121 0.000 0.916 106 M CB 2.371 34.955 32.600 -0.025 0.000 1.701 106 M HN 0.159 nan 8.290 nan 0.000 0.470 107 T N 1.973 116.381 114.554 -0.243 0.000 2.940 107 T HA 0.923 5.273 4.350 0.001 0.000 0.288 107 T C -0.525 173.995 174.700 -0.300 0.000 1.033 107 T CA -0.683 61.247 62.100 -0.283 0.000 1.033 107 T CB 1.682 70.439 68.868 -0.185 0.000 1.079 107 T HN 0.794 nan 8.240 nan 0.000 0.496 108 L N -1.981 119.051 121.223 -0.319 0.000 3.042 108 L HA 0.986 5.327 4.340 0.001 0.000 0.282 108 L C -0.448 176.273 176.870 -0.248 0.000 1.032 108 L CA -1.178 53.493 54.840 -0.281 0.000 1.001 108 L CB 1.016 42.843 42.059 -0.386 0.000 1.587 108 L HN 1.132 nan 8.230 nan 0.000 0.368 109 G N -0.350 108.325 108.800 -0.209 0.000 2.646 109 G HA2 0.618 4.579 3.960 0.001 0.000 0.291 109 G HA3 0.618 4.579 3.960 0.001 0.000 0.291 109 G C -1.609 173.172 174.900 -0.198 0.000 1.445 109 G CA -0.918 44.048 45.100 -0.223 0.000 0.814 109 G HN 0.685 nan 8.290 nan 0.000 0.495 110 I N 1.164 121.573 120.570 -0.268 0.000 2.588 110 I HA 0.418 4.588 4.170 0.001 0.000 0.283 110 I C 0.879 176.914 176.117 -0.136 0.000 1.119 110 I CA 0.549 61.726 61.300 -0.205 0.000 1.419 110 I CB 1.438 39.236 38.000 -0.336 0.000 1.394 110 I HN 0.479 nan 8.210 nan 0.000 0.562 111 S N 5.615 121.285 115.700 -0.050 0.000 2.973 111 S HA 0.687 5.158 4.470 0.001 0.000 0.317 111 S C -1.045 173.561 174.600 0.010 0.000 1.196 111 S CA -0.647 57.539 58.200 -0.023 0.000 0.894 111 S CB 1.074 64.266 63.200 -0.013 0.000 1.292 111 S HN 0.383 nan 8.310 nan 0.000 0.614 112 I N 2.111 122.688 120.570 0.013 0.000 2.465 112 I HA 0.487 4.657 4.170 0.001 0.000 0.291 112 I C -1.178 174.971 176.117 0.054 0.000 1.014 112 I CA -0.703 60.602 61.300 0.008 0.000 1.093 112 I CB 1.865 39.840 38.000 -0.043 0.000 1.267 112 I HN 0.445 nan 8.210 nan 0.000 0.431 113 L N 7.970 129.240 121.223 0.079 0.000 2.282 113 L HA 0.561 4.902 4.340 0.001 0.000 0.288 113 L C -1.338 175.656 176.870 0.206 0.000 1.033 113 L CA 0.178 55.094 54.840 0.127 0.000 0.807 113 L CB 0.649 42.788 42.059 0.133 0.000 1.209 113 L HN 0.508 nan 8.230 nan 0.000 0.423 114 Y N 3.692 124.007 120.300 0.026 0.000 2.840 114 Y HA 0.553 5.104 4.550 0.001 0.000 0.324 114 Y C -0.658 175.260 175.900 0.030 0.000 1.378 114 Y CA -1.441 56.672 58.100 0.022 0.000 1.077 114 Y CB 1.326 39.782 38.460 -0.007 0.000 1.361 114 Y HN 0.588 nan 8.280 nan 0.000 0.459 115 R N 2.052 122.253 120.500 -0.498 0.000 2.582 115 R HA 0.334 4.675 4.340 0.001 0.000 0.271 115 R C -0.635 175.534 176.300 -0.218 0.000 1.078 115 R CA -0.754 55.131 56.100 -0.358 0.000 1.127 115 R CB 0.569 30.595 30.300 -0.457 0.000 1.038 115 R HN 0.453 nan 8.270 nan 0.000 0.500 116 K N 0.323 120.656 120.400 -0.112 0.000 2.258 116 K HA 0.106 4.427 4.320 0.001 0.000 0.264 116 K C 0.675 177.236 176.600 -0.065 0.000 1.007 116 K CA 0.844 57.097 56.287 -0.057 0.000 0.941 116 K CB 0.757 33.237 32.500 -0.034 0.000 0.966 116 K HN 0.860 nan 8.250 nan 0.000 0.480 117 G N 1.375 110.158 108.800 -0.028 0.000 2.198 117 G HA2 -0.255 3.706 3.960 0.001 0.000 0.257 117 G HA3 -0.255 3.706 3.960 0.001 0.000 0.257 117 G C 0.101 174.992 174.900 -0.015 0.000 1.042 117 G CA 0.640 45.729 45.100 -0.018 0.000 0.791 117 G HN 0.717 nan 8.290 nan 0.000 0.502 118 T N -3.231 111.324 114.554 0.002 0.000 2.937 118 T HA 0.743 5.093 4.350 0.001 0.000 0.283 118 T C -0.855 173.886 174.700 0.068 0.000 1.012 118 T CA -0.847 61.279 62.100 0.042 0.000 0.997 118 T CB 2.154 71.087 68.868 0.108 0.000 1.136 118 T HN -0.104 nan 8.240 nan 0.000 0.551 119 P HA 0.267 nan 4.420 nan 0.000 0.237 119 P C -0.115 177.216 177.300 0.051 0.000 1.178 119 P CA 0.074 63.205 63.100 0.052 0.000 0.766 119 P CB -0.015 31.709 31.700 0.040 0.000 0.876 120 I N 0.974 121.597 120.570 0.088 0.000 2.416 120 I HA 0.039 4.209 4.170 0.001 0.000 0.288 120 I C 0.860 176.995 176.117 0.029 0.000 1.051 120 I CA 0.363 61.683 61.300 0.033 0.000 1.375 120 I CB 0.717 38.714 38.000 -0.005 0.000 1.407 120 I HN -0.102 nan 8.210 nan 0.000 0.516 121 D N 2.845 123.242 120.400 -0.006 0.000 2.479 121 D HA 0.087 4.728 4.640 0.001 0.000 0.216 121 D C 0.413 176.705 176.300 -0.013 0.000 1.110 121 D CA 0.524 54.524 54.000 -0.000 0.000 0.841 121 D CB 0.942 41.742 40.800 -0.000 0.000 1.040 121 D HN 0.629 nan 8.370 nan 0.000 0.505 122 S N -1.442 114.234 115.700 -0.039 0.000 2.615 122 S HA 0.583 5.054 4.470 0.001 0.000 0.268 122 S C 0.751 175.308 174.600 -0.072 0.000 1.146 122 S CA -0.193 57.986 58.200 -0.035 0.000 0.818 122 S CB 1.375 64.564 63.200 -0.017 0.000 1.111 122 S HN -0.108 nan 8.310 nan 0.000 0.465 123 A N 0.918 123.723 122.820 -0.025 0.000 1.933 123 A HA -0.045 4.275 4.320 0.001 0.000 0.218 123 A C 1.608 179.151 177.584 -0.069 0.000 1.175 123 A CA 2.178 54.196 52.037 -0.032 0.000 0.628 123 A CB -1.354 17.760 19.000 0.190 0.000 0.814 123 A HN 0.844 nan 8.150 nan 0.000 0.444 124 D N 0.417 120.800 120.400 -0.029 0.000 2.133 124 D HA -0.162 4.479 4.640 0.001 0.000 0.192 124 D C 1.380 177.623 176.300 -0.095 0.000 1.001 124 D CA 1.624 55.589 54.000 -0.057 0.000 0.844 124 D CB -0.378 40.396 40.800 -0.045 0.000 0.944 124 D HN 0.402 nan 8.370 nan 0.000 0.447 125 D N -0.259 120.078 120.400 -0.105 0.000 2.144 125 D HA -0.082 4.558 4.640 0.001 0.000 0.199 125 D C 2.330 178.518 176.300 -0.187 0.000 0.984 125 D CA 0.373 54.303 54.000 -0.117 0.000 0.834 125 D CB -0.224 40.518 40.800 -0.096 0.000 0.955 125 D HN 0.250 nan 8.370 nan 0.000 0.465 126 L N 0.467 121.508 121.223 -0.303 0.000 2.072 126 L HA -0.078 4.262 4.340 0.001 0.000 0.205 126 L C 2.515 179.109 176.870 -0.460 0.000 1.079 126 L CA 0.984 55.517 54.840 -0.512 0.000 0.752 126 L CB -0.388 41.130 42.059 -0.903 0.000 0.906 126 L HN -0.035 nan 8.230 nan 0.000 0.436 127 A N 1.133 123.750 122.820 -0.339 0.000 1.972 127 A HA -0.226 4.095 4.320 0.001 0.000 0.219 127 A C 2.148 179.696 177.584 -0.059 0.000 1.169 127 A CA 1.928 53.878 52.037 -0.145 0.000 0.635 127 A CB -0.472 18.500 19.000 -0.048 0.000 0.810 127 A HN 0.550 nan 8.150 nan 0.000 0.446 128 K N -0.415 119.939 120.400 -0.076 0.000 2.505 128 K HA 0.067 4.387 4.320 0.001 0.000 0.192 128 K C 0.233 176.815 176.600 -0.031 0.000 1.025 128 K CA 0.451 56.715 56.287 -0.039 0.000 1.086 128 K CB -0.100 32.377 32.500 -0.039 0.000 0.840 128 K HN 0.661 nan 8.250 nan 0.000 0.514 129 Q N -0.767 119.004 119.800 -0.049 0.000 2.683 129 Q HA 0.347 4.687 4.340 0.001 0.000 0.302 129 Q C 0.069 176.046 176.000 -0.038 0.000 1.042 129 Q CA -0.772 55.011 55.803 -0.032 0.000 0.773 129 Q CB 1.466 30.178 28.738 -0.043 0.000 1.508 129 Q HN 0.050 nan 8.270 nan 0.000 0.459 130 T N -4.544 110.010 114.554 0.000 0.000 3.080 130 T HA 0.254 4.604 4.350 0.001 0.000 0.280 130 T C 1.065 175.814 174.700 0.081 0.000 0.926 130 T CA 0.051 62.178 62.100 0.044 0.000 0.883 130 T CB 0.060 69.038 68.868 0.184 0.000 1.194 130 T HN 0.547 nan 8.240 nan 0.000 0.541 131 K N 1.335 121.765 120.400 0.049 0.000 2.026 131 K HA 0.168 4.489 4.320 0.001 0.000 0.208 131 K C 0.295 176.943 176.600 0.081 0.000 1.048 131 K CA 0.855 57.183 56.287 0.067 0.000 0.929 131 K CB -0.266 32.266 32.500 0.052 0.000 0.713 131 K HN 0.441 nan 8.250 nan 0.000 0.439 132 I N 2.701 123.299 120.570 0.047 0.000 2.396 132 I HA 0.026 4.196 4.170 0.001 0.000 0.289 132 I C 0.133 176.276 176.117 0.043 0.000 1.056 132 I CA -0.393 60.944 61.300 0.061 0.000 1.365 132 I CB 1.119 39.105 38.000 -0.023 0.000 1.407 132 I HN 0.150 nan 8.210 nan 0.000 0.509 133 E N 6.429 126.712 120.200 0.138 0.000 2.390 133 E HA 0.255 4.606 4.350 0.001 0.000 0.261 133 E C -1.190 175.383 176.600 -0.046 0.000 1.076 133 E CA -0.027 56.476 56.400 0.171 0.000 0.905 133 E CB 1.380 31.319 29.700 0.397 0.000 0.984 133 E HN 0.507 nan 8.360 nan 0.000 0.427 134 Y N -1.930 118.288 120.300 -0.137 0.000 2.581 134 Y HA 0.713 5.264 4.550 0.001 0.000 0.337 134 Y C -0.111 175.696 175.900 -0.154 0.000 1.108 134 Y CA -0.863 56.945 58.100 -0.487 0.000 1.033 134 Y CB 1.417 39.592 38.460 -0.474 0.000 1.318 134 Y HN 0.580 nan 8.280 nan 0.000 0.459 135 G N 0.201 108.944 108.800 -0.095 0.000 2.578 135 G HA2 0.815 4.776 3.960 0.001 0.000 0.302 135 G HA3 0.815 4.776 3.960 0.001 0.000 0.302 135 G C -1.878 173.101 174.900 0.131 0.000 1.243 135 G CA -0.376 44.788 45.100 0.107 0.000 0.843 135 G HN 1.492 nan 8.290 nan 0.000 0.486 136 A N -1.580 121.352 122.820 0.186 0.000 2.581 136 A HA 0.735 5.055 4.320 0.001 0.000 0.290 136 A C -0.923 176.767 177.584 0.176 0.000 1.119 136 A CA -0.374 51.768 52.037 0.174 0.000 0.670 136 A CB 0.959 20.063 19.000 0.174 0.000 1.280 136 A HN 1.571 nan 8.150 nan 0.000 0.425 137 V N 1.956 121.957 119.914 0.146 0.000 2.493 137 V HA 0.123 4.243 4.120 0.001 0.000 0.292 137 V C 1.155 177.322 176.094 0.122 0.000 1.016 137 V CA 0.259 62.630 62.300 0.118 0.000 1.097 137 V CB 0.241 32.113 31.823 0.083 0.000 0.947 137 V HN 0.837 nan 8.190 nan 0.000 0.479 138 R N 4.684 125.254 120.500 0.117 0.000 2.538 138 R HA 0.005 4.345 4.340 0.001 0.000 0.282 138 R C 0.478 176.842 176.300 0.108 0.000 1.009 138 R CA 0.318 56.492 56.100 0.123 0.000 1.063 138 R CB -0.051 30.307 30.300 0.098 0.000 0.945 138 R HN 0.895 nan 8.270 nan 0.000 0.414 139 D N 1.023 121.490 120.400 0.112 0.000 3.046 139 D HA -0.151 4.489 4.640 0.001 0.000 0.210 139 D C 0.294 176.641 176.300 0.078 0.000 1.124 139 D CA 1.663 55.713 54.000 0.082 0.000 0.986 139 D CB -1.311 39.530 40.800 0.068 0.000 1.118 139 D HN 0.775 nan 8.370 nan 0.000 0.416 140 G N -0.635 108.211 108.800 0.077 0.000 2.616 140 G HA2 0.333 4.293 3.960 0.001 0.000 0.268 140 G HA3 0.333 4.293 3.960 0.001 0.000 0.268 140 G C 1.161 176.095 174.900 0.056 0.000 1.213 140 G CA 0.387 45.513 45.100 0.043 0.000 0.926 140 G HN 0.073 nan 8.290 nan 0.000 0.523 141 S N -0.757 114.963 115.700 0.033 0.000 2.419 141 S HA -0.118 4.352 4.470 0.001 0.000 0.233 141 S C 2.563 177.211 174.600 0.080 0.000 1.016 141 S CA 1.674 59.907 58.200 0.055 0.000 0.974 141 S CB -0.203 63.014 63.200 0.029 0.000 0.786 141 S HN 0.646 nan 8.310 nan 0.000 0.492 142 T N 2.175 116.782 114.554 0.089 0.000 2.737 142 T HA 0.001 4.352 4.350 0.001 0.000 0.265 142 T C 1.776 176.680 174.700 0.339 0.000 1.038 142 T CA 1.013 63.218 62.100 0.176 0.000 1.144 142 T CB -0.264 68.702 68.868 0.163 0.000 0.866 142 T HN 0.314 nan 8.240 nan 0.000 0.434 143 M N 1.022 120.771 119.600 0.248 0.000 2.080 143 M HA -0.165 4.315 4.480 0.001 0.000 0.260 143 M C 2.183 178.507 176.300 0.040 0.000 1.068 143 M CA 1.656 57.097 55.300 0.236 0.000 1.109 143 M CB -0.585 32.132 32.600 0.195 0.000 1.342 143 M HN 0.215 nan 8.290 nan 0.000 0.405 144 T N 0.523 115.082 114.554 0.009 0.000 2.788 144 T HA -0.180 4.171 4.350 0.001 0.000 0.268 144 T C 1.313 175.939 174.700 -0.123 0.000 1.044 144 T CA 1.562 63.604 62.100 -0.096 0.000 1.139 144 T CB -0.593 68.264 68.868 -0.018 0.000 0.867 144 T HN 0.497 nan 8.240 nan 0.000 0.454 145 F N 1.299 121.151 119.950 -0.163 0.000 2.091 145 F HA -0.137 4.391 4.527 0.001 0.000 0.299 145 F C 1.690 177.265 175.800 -0.375 0.000 1.103 145 F CA 1.309 59.138 58.000 -0.285 0.000 1.228 145 F CB -0.538 38.233 39.000 -0.382 0.000 0.984 145 F HN 0.107 nan 8.300 nan 0.000 0.477 146 F N 0.754 120.589 119.950 -0.191 0.000 2.186 146 F HA -0.081 4.446 4.527 0.001 0.000 0.299 146 F C 2.530 177.974 175.800 -0.593 0.000 1.090 146 F CA 1.765 59.619 58.000 -0.243 0.000 1.307 146 F CB -0.793 38.297 39.000 0.150 0.000 1.019 146 F HN -0.091 nan 8.300 nan 0.000 0.489 147 K N 0.204 120.054 120.400 -0.915 0.000 2.147 147 K HA -0.168 4.152 4.320 0.001 0.000 0.205 147 K C 1.666 177.841 176.600 -0.708 0.000 1.049 147 K CA 1.198 56.555 56.287 -1.550 0.000 0.936 147 K CB 0.117 31.829 32.500 -1.314 0.000 0.722 147 K HN -0.036 nan 8.250 nan 0.000 0.446 148 K N 0.389 120.487 120.400 -0.504 0.000 2.361 148 K HA 0.094 4.415 4.320 0.001 0.000 0.194 148 K C 0.609 177.006 176.600 -0.337 0.000 1.032 148 K CA 0.091 56.171 56.287 -0.346 0.000 1.048 148 K CB 0.436 32.768 32.500 -0.279 0.000 0.842 148 K HN 0.001 nan 8.250 nan 0.000 0.526 149 S N 1.402 116.833 115.700 -0.449 0.000 2.562 149 S HA 0.062 4.533 4.470 0.001 0.000 0.281 149 S C 0.807 175.307 174.600 -0.166 0.000 1.333 149 S CA 0.015 57.975 58.200 -0.400 0.000 1.052 149 S CB 0.471 63.354 63.200 -0.529 0.000 0.884 149 S HN 0.011 nan 8.310 nan 0.000 0.506 150 K N 3.064 123.390 120.400 -0.122 0.000 2.387 150 K HA 0.242 4.563 4.320 0.001 0.000 0.203 150 K C -0.191 176.383 176.600 -0.044 0.000 1.030 150 K CA -0.175 56.076 56.287 -0.060 0.000 1.099 150 K CB 0.164 32.628 32.500 -0.060 0.000 0.863 150 K HN 0.523 nan 8.250 nan 0.000 0.529 151 I N 2.476 123.019 120.570 -0.045 0.000 2.556 151 I HA -0.063 4.108 4.170 0.001 0.000 0.284 151 I C 1.848 177.905 176.117 -0.100 0.000 1.114 151 I CA 0.433 61.677 61.300 -0.093 0.000 1.418 151 I CB 0.896 38.801 38.000 -0.158 0.000 1.394 151 I HN 0.061 nan 8.210 nan 0.000 0.552 152 S N 3.862 119.501 115.700 -0.102 0.000 2.370 152 S HA -0.200 4.270 4.470 0.001 0.000 0.226 152 S C 1.735 176.308 174.600 -0.045 0.000 1.033 152 S CA 1.722 59.891 58.200 -0.051 0.000 1.011 152 S CB -0.662 62.512 63.200 -0.044 0.000 0.852 152 S HN 0.749 nan 8.310 nan 0.000 0.457 153 T N 1.422 115.880 114.554 -0.161 0.000 2.684 153 T HA -0.091 4.259 4.350 0.001 0.000 0.267 153 T C 1.515 176.265 174.700 0.083 0.000 1.036 153 T CA 1.821 63.839 62.100 -0.137 0.000 1.148 153 T CB -0.542 68.128 68.868 -0.329 0.000 0.863 153 T HN 0.536 nan 8.240 nan 0.000 0.436 154 Y N 1.493 121.897 120.300 0.173 0.000 2.263 154 Y HA 0.091 4.642 4.550 0.001 0.000 0.292 154 Y C 2.395 178.492 175.900 0.329 0.000 1.130 154 Y CA -0.191 58.090 58.100 0.302 0.000 1.179 154 Y CB -0.854 37.658 38.460 0.088 0.000 0.998 154 Y HN 0.371 nan 8.280 nan 0.000 0.532 155 E N 0.486 120.870 120.200 0.306 0.000 2.085 155 E HA -0.248 4.102 4.350 0.001 0.000 0.194 155 E C 2.110 178.891 176.600 0.301 0.000 0.994 155 E CA 1.467 58.037 56.400 0.283 0.000 0.801 155 E CB -0.134 29.659 29.700 0.156 0.000 0.743 155 E HN 0.357 nan 8.360 nan 0.000 0.453 156 K N 0.606 121.146 120.400 0.234 0.000 2.057 156 K HA -0.150 4.170 4.320 0.001 0.000 0.207 156 K C 2.133 178.910 176.600 0.295 0.000 1.049 156 K CA 1.379 57.792 56.287 0.209 0.000 0.931 156 K CB 0.013 32.600 32.500 0.144 0.000 0.714 156 K HN 0.053 nan 8.250 nan 0.000 0.440 157 M N -0.558 119.271 119.600 0.382 0.000 2.117 157 M HA -0.204 4.277 4.480 0.001 0.000 0.262 157 M C 2.082 178.646 176.300 0.441 0.000 1.065 157 M CA 1.595 57.179 55.300 0.473 0.000 1.114 157 M CB -0.472 32.386 32.600 0.429 0.000 1.361 157 M HN 0.432 nan 8.290 nan 0.000 0.408 158 W N 1.171 122.640 121.300 0.282 0.000 2.358 158 W HA -0.216 4.444 4.660 0.000 0.000 0.303 158 W C 2.207 178.806 176.519 0.134 0.000 1.208 158 W CA 1.498 58.965 57.345 0.204 0.000 1.274 158 W CB -0.109 29.484 29.460 0.221 0.000 1.138 158 W HN 0.237 nan 8.180 nan 0.000 0.515 159 A N 0.329 123.153 122.820 0.007 0.000 1.908 159 A HA -0.262 4.058 4.320 0.001 0.000 0.218 159 A C 1.835 179.305 177.584 -0.190 0.000 1.181 159 A CA 1.726 53.672 52.037 -0.152 0.000 0.627 159 A CB -1.512 17.497 19.000 0.015 0.000 0.818 159 A HN 0.482 nan 8.150 nan 0.000 0.445 160 F N -0.022 119.825 119.950 -0.171 0.000 2.113 160 F HA -0.108 4.420 4.527 0.001 0.000 0.297 160 F C 2.334 177.918 175.800 -0.359 0.000 1.103 160 F CA 1.997 59.856 58.000 -0.235 0.000 1.248 160 F CB -0.230 38.640 39.000 -0.216 0.000 0.999 160 F HN 0.130 nan 8.300 nan 0.000 0.475 161 M N 0.031 119.533 119.600 -0.164 0.000 2.149 161 M HA -0.191 4.290 4.480 0.001 0.000 0.261 161 M C 2.131 178.134 176.300 -0.495 0.000 1.064 161 M CA 1.971 57.113 55.300 -0.263 0.000 1.102 161 M CB -0.507 32.059 32.600 -0.056 0.000 1.369 161 M HN 0.361 nan 8.290 nan 0.000 0.408 162 S N -0.754 114.470 115.700 -0.794 0.000 2.528 162 S HA 0.052 4.522 4.470 0.001 0.000 0.219 162 S C 1.024 175.324 174.600 -0.499 0.000 0.985 162 S CA -0.082 57.627 58.200 -0.818 0.000 0.914 162 S CB -0.588 61.776 63.200 -1.394 0.000 0.776 162 S HN 0.461 nan 8.310 nan 0.000 0.526 163 S N 1.565 116.974 115.700 -0.485 0.000 2.580 163 S HA 0.364 4.835 4.470 0.001 0.000 0.266 163 S C 0.295 174.699 174.600 -0.327 0.000 1.354 163 S CA -0.590 57.382 58.200 -0.380 0.000 1.008 163 S CB -0.104 62.851 63.200 -0.407 0.000 0.898 163 S HN 0.512 nan 8.310 nan 0.000 0.555 164 R N 0.569 120.925 120.500 -0.240 0.000 3.336 164 R HA -0.167 4.174 4.340 0.001 0.000 0.260 164 R C -0.362 175.842 176.300 -0.160 0.000 1.032 164 R CA 0.659 56.645 56.100 -0.190 0.000 0.693 164 R CB -2.638 27.534 30.300 -0.214 0.000 1.134 164 R HN 0.824 nan 8.270 nan 0.000 0.433 165 Q N -0.453 119.262 119.800 -0.142 0.000 2.457 165 Q HA -0.299 4.042 4.340 0.001 0.000 0.283 165 Q C -0.303 175.631 176.000 -0.110 0.000 1.234 165 Q CA 1.684 57.422 55.803 -0.108 0.000 0.877 165 Q CB -1.254 27.439 28.738 -0.075 0.000 1.250 165 Q HN 0.695 nan 8.270 nan 0.000 0.481 166 Q N -2.527 117.177 119.800 -0.160 0.000 2.494 166 Q HA -0.305 4.036 4.340 0.001 0.000 0.272 166 Q C 0.927 176.861 176.000 -0.110 0.000 1.145 166 Q CA 0.690 56.406 55.803 -0.145 0.000 0.943 166 Q CB -2.041 26.656 28.738 -0.070 0.000 1.338 166 Q HN 0.802 nan 8.270 nan 0.000 0.492 167 S N -1.431 114.187 115.700 -0.137 0.000 2.442 167 S HA -0.051 4.420 4.470 0.001 0.000 0.236 167 S C 1.770 176.328 174.600 -0.071 0.000 1.007 167 S CA 0.816 58.954 58.200 -0.103 0.000 0.965 167 S CB 0.058 63.187 63.200 -0.118 0.000 0.773 167 S HN 0.574 nan 8.310 nan 0.000 0.504 168 A N 0.818 123.589 122.820 -0.081 0.000 2.169 168 A HA 0.453 4.773 4.320 0.001 0.000 0.212 168 A C 0.970 178.651 177.584 0.162 0.000 1.153 168 A CA -0.049 52.029 52.037 0.068 0.000 0.756 168 A CB -0.323 18.681 19.000 0.006 0.000 0.813 168 A HN 0.549 nan 8.150 nan 0.000 0.471 169 L N 0.370 121.636 121.223 0.071 0.000 2.421 169 L HA 0.494 4.835 4.340 0.001 0.000 0.263 169 L C 0.109 177.024 176.870 0.075 0.000 1.122 169 L CA -0.757 54.150 54.840 0.112 0.000 0.804 169 L CB 1.424 43.540 42.059 0.094 0.000 1.150 169 L HN 0.206 nan 8.230 nan 0.000 0.457 170 V N -1.207 118.763 119.914 0.093 0.000 3.074 170 V HA 0.420 4.540 4.120 0.001 0.000 0.314 170 V C 0.375 176.504 176.094 0.058 0.000 1.117 170 V CA -0.899 61.428 62.300 0.045 0.000 1.014 170 V CB 1.903 33.749 31.823 0.039 0.000 1.057 170 V HN 0.680 nan 8.190 nan 0.000 0.438 171 K N 1.153 121.578 120.400 0.041 0.000 2.228 171 K HA 0.139 4.459 4.320 0.001 0.000 0.202 171 K C 0.108 176.746 176.600 0.063 0.000 1.051 171 K CA 1.512 57.829 56.287 0.050 0.000 0.960 171 K CB -0.055 32.467 32.500 0.037 0.000 0.743 171 K HN 0.992 nan 8.250 nan 0.000 0.458 172 N N -2.875 115.862 118.700 0.063 0.000 2.927 172 N HA 0.112 4.853 4.740 0.001 0.000 0.248 172 N C -0.126 175.429 175.510 0.075 0.000 1.443 172 N CA -0.645 52.448 53.050 0.072 0.000 0.870 172 N CB 1.123 39.651 38.487 0.068 0.000 1.444 172 N HN -0.365 nan 8.380 nan 0.000 0.519 173 S N -0.624 115.124 115.700 0.080 0.000 2.382 173 S HA -0.126 4.344 4.470 0.001 0.000 0.228 173 S C 0.663 175.317 174.600 0.089 0.000 1.027 173 S CA 1.292 59.546 58.200 0.091 0.000 0.991 173 S CB -0.479 62.776 63.200 0.091 0.000 0.823 173 S HN 0.606 nan 8.310 nan 0.000 0.469 174 D N 1.069 121.514 120.400 0.075 0.000 2.117 174 D HA -0.099 4.541 4.640 0.001 0.000 0.197 174 D C 1.958 178.290 176.300 0.054 0.000 0.987 174 D CA 0.842 54.882 54.000 0.068 0.000 0.829 174 D CB -0.340 40.495 40.800 0.059 0.000 0.961 174 D HN 0.529 nan 8.370 nan 0.000 0.460 175 E N 0.258 120.483 120.200 0.042 0.000 2.085 175 E HA -0.149 4.202 4.350 0.001 0.000 0.194 175 E C 2.097 178.701 176.600 0.007 0.000 0.994 175 E CA 1.333 57.742 56.400 0.014 0.000 0.801 175 E CB -0.222 29.482 29.700 0.006 0.000 0.743 175 E HN 0.258 nan 8.360 nan 0.000 0.453 176 G N 1.210 110.042 108.800 0.055 0.000 2.421 176 G HA2 -0.247 3.714 3.960 0.001 0.000 0.216 176 G HA3 -0.247 3.714 3.960 0.001 0.000 0.216 176 G C 1.592 176.577 174.900 0.143 0.000 1.171 176 G CA 0.991 46.161 45.100 0.116 0.000 0.775 176 G HN 0.257 nan 8.290 nan 0.000 0.543 177 I N 0.408 121.052 120.570 0.124 0.000 2.208 177 I HA -0.223 3.947 4.170 0.001 0.000 0.245 177 I C 2.996 179.167 176.117 0.089 0.000 1.097 177 I CA 1.100 62.471 61.300 0.119 0.000 1.363 177 I CB -0.150 37.912 38.000 0.103 0.000 1.051 177 I HN 0.107 nan 8.210 nan 0.000 0.413 178 Q N 0.224 120.056 119.800 0.054 0.000 2.124 178 Q HA -0.200 4.140 4.340 0.001 0.000 0.202 178 Q C 2.270 178.280 176.000 0.018 0.000 0.977 178 Q CA 1.385 57.206 55.803 0.031 0.000 0.850 178 Q CB -0.475 28.271 28.738 0.014 0.000 0.901 178 Q HN 0.483 nan 8.270 nan 0.000 0.429 179 R N 0.069 120.556 120.500 -0.022 0.000 2.092 179 R HA -0.078 4.263 4.340 0.001 0.000 0.231 179 R C 2.197 178.556 176.300 0.098 0.000 1.119 179 R CA 0.928 56.971 56.100 -0.095 0.000 0.970 179 R CB 0.069 30.095 30.300 -0.458 0.000 0.864 179 R HN 0.062 nan 8.270 nan 0.000 0.440 180 V N 1.122 121.179 119.914 0.238 0.000 2.343 180 V HA -0.236 3.885 4.120 0.001 0.000 0.247 180 V C 2.232 178.416 176.094 0.150 0.000 1.051 180 V CA 1.575 64.056 62.300 0.301 0.000 1.036 180 V CB -0.332 31.660 31.823 0.282 0.000 0.654 180 V HN 0.346 nan 8.190 nan 0.000 0.451 181 L N 0.363 121.644 121.223 0.096 0.000 2.217 181 L HA -0.111 4.230 4.340 0.001 0.000 0.211 181 L C 2.527 179.419 176.870 0.037 0.000 1.107 181 L CA 1.894 56.764 54.840 0.050 0.000 0.783 181 L CB -0.620 41.462 42.059 0.039 0.000 0.919 181 L HN 0.617 nan 8.230 nan 0.000 0.442 182 T N -5.648 108.933 114.554 0.046 0.000 3.034 182 T HA 0.076 4.427 4.350 0.001 0.000 0.248 182 T C 0.931 175.658 174.700 0.045 0.000 1.040 182 T CA 0.477 62.597 62.100 0.032 0.000 1.107 182 T CB -0.025 68.854 68.868 0.017 0.000 0.932 182 T HN 0.309 nan 8.240 nan 0.000 0.474 183 T N -0.656 113.944 114.554 0.076 0.000 2.762 183 T HA 0.524 4.875 4.350 0.001 0.000 0.272 183 T C -1.371 173.426 174.700 0.161 0.000 0.982 183 T CA -0.693 61.465 62.100 0.098 0.000 1.013 183 T CB 1.484 70.401 68.868 0.083 0.000 1.309 183 T HN -0.073 nan 8.240 nan 0.000 0.572 184 D N 0.630 121.144 120.400 0.190 0.000 2.500 184 D HA 0.349 4.989 4.640 0.001 0.000 0.219 184 D C -1.641 174.877 176.300 0.364 0.000 1.137 184 D CA -0.162 53.992 54.000 0.256 0.000 0.946 184 D CB -0.676 40.243 40.800 0.197 0.000 1.022 184 D HN 0.528 nan 8.370 nan 0.000 0.518 185 Y N 1.497 121.964 120.300 0.279 0.000 2.479 185 Y HA 0.576 5.126 4.550 0.001 0.000 0.338 185 Y C -1.556 174.522 175.900 0.296 0.000 1.055 185 Y CA -1.024 57.209 58.100 0.222 0.000 1.023 185 Y CB 1.604 40.154 38.460 0.150 0.000 1.287 185 Y HN 0.267 nan 8.280 nan 0.000 0.447 186 A N 5.470 128.035 122.820 -0.425 0.000 2.330 186 A HA 0.698 5.019 4.320 0.001 0.000 0.327 186 A C -2.181 175.074 177.584 -0.548 0.000 1.155 186 A CA -0.671 51.169 52.037 -0.328 0.000 0.803 186 A CB 1.195 19.892 19.000 -0.505 0.000 1.208 186 A HN 0.716 nan 8.150 nan 0.000 0.477 187 L N 3.231 124.370 121.223 -0.140 0.000 2.296 187 L HA 0.475 4.816 4.340 0.001 0.000 0.286 187 L C -0.915 175.966 176.870 0.018 0.000 1.023 187 L CA -0.503 54.340 54.840 0.004 0.000 0.812 187 L CB 1.151 43.340 42.059 0.216 0.000 1.223 187 L HN 0.561 nan 8.230 nan 0.000 0.421 188 L N 6.516 127.752 121.223 0.021 0.000 2.313 188 L HA 0.441 4.781 4.340 0.001 0.000 0.282 188 L C -0.140 176.788 176.870 0.098 0.000 1.092 188 L CA 0.334 55.207 54.840 0.055 0.000 0.831 188 L CB 0.816 42.908 42.059 0.055 0.000 1.159 188 L HN 0.840 nan 8.230 nan 0.000 0.442 189 M N 2.651 122.300 119.600 0.083 0.000 2.465 189 M HA 0.326 4.806 4.480 0.001 0.000 0.284 189 M C -0.923 175.414 176.300 0.061 0.000 1.212 189 M CA -0.616 54.736 55.300 0.087 0.000 0.910 189 M CB 2.629 35.293 32.600 0.106 0.000 1.725 189 M HN 0.515 nan 8.290 nan 0.000 0.477 190 E N 1.321 121.559 120.200 0.065 0.000 2.414 190 E HA 0.054 4.404 4.350 0.001 0.000 0.263 190 E C 0.830 177.477 176.600 0.078 0.000 1.000 190 E CA 0.364 56.790 56.400 0.044 0.000 0.914 190 E CB 0.873 30.624 29.700 0.085 0.000 0.948 190 E HN 0.755 nan 8.360 nan 0.000 0.444 191 S N 1.667 117.381 115.700 0.022 0.000 2.399 191 S HA -0.217 4.253 4.470 0.001 0.000 0.231 191 S C 1.934 176.613 174.600 0.132 0.000 1.022 191 S CA 1.638 59.867 58.200 0.049 0.000 0.983 191 S CB -0.621 62.572 63.200 -0.012 0.000 0.803 191 S HN 0.698 nan 8.310 nan 0.000 0.480 192 T N 0.067 114.716 114.554 0.158 0.000 2.788 192 T HA -0.037 4.313 4.350 0.001 0.000 0.268 192 T C 1.974 177.023 174.700 0.582 0.000 1.044 192 T CA 1.533 63.836 62.100 0.339 0.000 1.139 192 T CB -0.881 68.175 68.868 0.314 0.000 0.867 192 T HN 0.399 nan 8.240 nan 0.000 0.454 193 S N 1.321 117.272 115.700 0.418 0.000 2.387 193 S HA 0.146 4.616 4.470 0.001 0.000 0.226 193 S C 1.992 176.773 174.600 0.302 0.000 1.026 193 S CA 0.835 59.242 58.200 0.345 0.000 0.972 193 S CB -0.451 62.899 63.200 0.251 0.000 0.814 193 S HN 0.489 nan 8.310 nan 0.000 0.477 194 I N 1.705 122.419 120.570 0.239 0.000 2.208 194 I HA -0.227 3.943 4.170 0.001 0.000 0.245 194 I C 2.424 178.667 176.117 0.210 0.000 1.097 194 I CA 1.328 62.741 61.300 0.188 0.000 1.363 194 I CB -0.481 37.600 38.000 0.135 0.000 1.051 194 I HN 0.346 nan 8.210 nan 0.000 0.413 195 E N 0.066 120.433 120.200 0.279 0.000 2.077 195 E HA -0.281 4.070 4.350 0.001 0.000 0.193 195 E C 2.107 178.910 176.600 0.338 0.000 0.989 195 E CA 1.531 58.116 56.400 0.308 0.000 0.800 195 E CB -0.322 29.596 29.700 0.364 0.000 0.746 195 E HN 0.473 nan 8.360 nan 0.000 0.452 196 Y N 1.390 121.831 120.300 0.236 0.000 2.128 196 Y HA -0.279 4.271 4.550 0.001 0.000 0.284 196 Y C 2.168 178.045 175.900 -0.038 0.000 1.154 196 Y CA 1.326 59.356 58.100 -0.116 0.000 1.149 196 Y CB -0.330 37.875 38.460 -0.425 0.000 0.976 196 Y HN -0.172 nan 8.280 nan 0.000 0.505 197 V N -0.129 119.825 119.914 0.067 0.000 2.307 197 V HA -0.317 3.803 4.120 0.001 0.000 0.245 197 V C 2.514 178.587 176.094 -0.035 0.000 1.045 197 V CA 2.566 64.872 62.300 0.010 0.000 1.024 197 V CB -1.368 30.523 31.823 0.114 0.000 0.651 197 V HN 0.686 nan 8.190 nan 0.000 0.449 198 T N -2.781 111.785 114.554 0.021 0.000 3.007 198 T HA -0.178 4.172 4.350 0.001 0.000 0.270 198 T C 1.727 176.417 174.700 -0.015 0.000 1.107 198 T CA 0.784 62.894 62.100 0.015 0.000 1.118 198 T CB -0.245 68.651 68.868 0.048 0.000 0.889 198 T HN 0.356 nan 8.240 nan 0.000 0.506 199 Q N 0.979 120.752 119.800 -0.045 0.000 2.291 199 Q HA 0.082 4.423 4.340 0.001 0.000 0.205 199 Q C 1.947 177.877 176.000 -0.115 0.000 0.970 199 Q CA 1.040 56.801 55.803 -0.069 0.000 0.876 199 Q CB -0.047 28.640 28.738 -0.086 0.000 0.935 199 Q HN 0.639 nan 8.270 nan 0.000 0.455 200 R N -0.624 119.784 120.500 -0.154 0.000 2.446 200 R HA 0.201 4.542 4.340 0.001 0.000 0.254 200 R C -0.034 176.219 176.300 -0.078 0.000 0.918 200 R CA -0.022 55.990 56.100 -0.146 0.000 1.069 200 R CB 0.830 30.987 30.300 -0.239 0.000 1.194 200 R HN 0.024 nan 8.270 nan 0.000 0.534 201 N N 0.293 118.961 118.700 -0.053 0.000 2.648 201 N HA 0.104 4.844 4.740 0.001 0.000 0.261 201 N C -0.354 175.146 175.510 -0.016 0.000 1.138 201 N CA -0.213 52.823 53.050 -0.024 0.000 0.804 201 N CB 1.728 40.211 38.487 -0.007 0.000 1.237 201 N HN 0.053 nan 8.380 nan 0.000 0.532 202 c N 0.487 119.077 118.600 -0.017 0.000 2.491 202 c HA -0.041 4.530 4.570 0.001 0.000 0.277 202 c C 2.026 176.109 174.090 -0.011 0.000 1.455 202 c CA 0.085 56.407 56.329 -0.012 0.000 1.758 202 c CB -1.304 41.199 42.510 -0.012 0.000 1.745 202 c HN 0.683 nan 8.230 nan 0.000 0.558 203 N N 0.562 119.253 118.700 -0.014 0.000 2.280 203 N HA 0.085 4.825 4.740 0.001 0.000 0.192 203 N C 0.147 175.640 175.510 -0.028 0.000 1.109 203 N CA 0.329 53.365 53.050 -0.022 0.000 0.855 203 N CB -0.002 38.470 38.487 -0.025 0.000 0.974 203 N HN 0.424 nan 8.380 nan 0.000 0.482 204 L N -0.419 120.798 121.223 -0.009 0.000 2.334 204 L HA 0.580 4.921 4.340 0.001 0.000 0.270 204 L C 0.079 176.962 176.870 0.020 0.000 1.018 204 L CA -0.619 54.224 54.840 0.005 0.000 0.811 204 L CB 1.956 44.033 42.059 0.031 0.000 1.271 204 L HN -0.057 nan 8.230 nan 0.000 0.443 205 T N -0.116 114.463 114.554 0.041 0.000 2.821 205 T HA 0.182 4.532 4.350 0.001 0.000 0.306 205 T C -1.381 173.365 174.700 0.076 0.000 1.313 205 T CA -0.531 61.599 62.100 0.051 0.000 1.012 205 T CB 1.984 70.875 68.868 0.038 0.000 1.298 205 T HN 0.636 nan 8.240 nan 0.000 0.502 206 Q N 2.728 122.568 119.800 0.067 0.000 2.288 206 Q HA 0.458 4.798 4.340 0.001 0.000 0.254 206 Q C -0.741 175.295 176.000 0.060 0.000 0.932 206 Q CA -0.531 55.312 55.803 0.066 0.000 0.902 206 Q CB 0.472 29.244 28.738 0.056 0.000 1.203 206 Q HN 0.516 nan 8.270 nan 0.000 0.415 207 I N 4.101 124.706 120.570 0.059 0.000 2.354 207 I HA 0.439 4.610 4.170 0.001 0.000 0.292 207 I C 0.880 177.008 176.117 0.019 0.000 0.989 207 I CA 0.451 61.780 61.300 0.047 0.000 1.188 207 I CB 0.234 38.265 38.000 0.052 0.000 1.342 207 I HN 0.989 nan 8.210 nan 0.000 0.457 208 G N 4.905 113.714 108.800 0.016 0.000 2.698 208 G HA2 -0.070 3.891 3.960 0.001 0.000 0.233 208 G HA3 -0.070 3.891 3.960 0.001 0.000 0.233 208 G C 0.088 174.991 174.900 0.005 0.000 1.352 208 G CA -0.253 44.852 45.100 0.007 0.000 0.879 208 G HN 0.981 nan 8.290 nan 0.000 0.567 209 G N -1.468 107.331 108.800 -0.001 0.000 2.849 209 G HA2 0.673 4.634 3.960 0.001 0.000 0.174 209 G HA3 0.673 4.634 3.960 0.001 0.000 0.174 209 G C -0.049 174.835 174.900 -0.027 0.000 1.370 209 G CA -0.635 44.458 45.100 -0.011 0.000 1.040 209 G HN 1.059 nan 8.290 nan 0.000 0.582 210 L N 0.862 122.057 121.223 -0.046 0.000 2.276 210 L HA 0.363 4.704 4.340 0.001 0.000 0.286 210 L C 1.116 177.926 176.870 -0.100 0.000 1.061 210 L CA -0.381 54.408 54.840 -0.085 0.000 0.807 210 L CB 1.856 43.855 42.059 -0.099 0.000 1.177 210 L HN 0.392 nan 8.230 nan 0.000 0.429 211 I N 1.544 122.020 120.570 -0.157 0.000 2.676 211 I HA -0.127 4.044 4.170 0.001 0.000 0.259 211 I C 0.473 176.441 176.117 -0.248 0.000 1.194 211 I CA 0.991 62.180 61.300 -0.185 0.000 1.473 211 I CB 0.008 37.806 38.000 -0.337 0.000 1.096 211 I HN 0.826 nan 8.210 nan 0.000 0.443 212 D N -1.762 118.451 120.400 -0.311 0.000 2.768 212 D HA 0.260 4.900 4.640 0.001 0.000 0.327 212 D C -0.872 175.288 176.300 -0.232 0.000 1.302 212 D CA -0.583 53.238 54.000 -0.298 0.000 0.897 212 D CB 1.472 41.950 40.800 -0.538 0.000 1.420 212 D HN -0.224 nan 8.370 nan 0.000 0.494 213 S N -1.141 114.439 115.700 -0.199 0.000 2.571 213 S HA 0.677 5.147 4.470 0.001 0.000 0.284 213 S C -1.298 173.189 174.600 -0.189 0.000 1.128 213 S CA -0.692 57.401 58.200 -0.178 0.000 0.970 213 S CB 0.445 63.568 63.200 -0.129 0.000 1.039 213 S HN 0.731 nan 8.310 nan 0.000 0.485 214 K N 2.024 122.288 120.400 -0.227 0.000 2.571 214 K HA 0.781 5.101 4.320 0.001 0.000 0.289 214 K C -0.456 175.952 176.600 -0.320 0.000 1.028 214 K CA -1.216 54.923 56.287 -0.246 0.000 0.895 214 K CB 0.891 33.243 32.500 -0.245 0.000 1.534 214 K HN 0.653 nan 8.250 nan 0.000 0.421 215 G N -0.086 108.505 108.800 -0.347 0.000 2.658 215 G HA2 0.588 4.548 3.960 0.001 0.000 0.292 215 G HA3 0.588 4.548 3.960 0.001 0.000 0.292 215 G C -1.850 172.778 174.900 -0.453 0.000 1.320 215 G CA -0.619 44.222 45.100 -0.432 0.000 0.933 215 G HN 0.311 nan 8.290 nan 0.000 0.476 216 Y N -0.342 119.661 120.300 -0.496 0.000 2.323 216 Y HA 0.678 5.228 4.550 0.001 0.000 0.331 216 Y C 0.860 176.294 175.900 -0.777 0.000 1.092 216 Y CA -1.072 56.648 58.100 -0.633 0.000 1.150 216 Y CB 1.959 39.903 38.460 -0.859 0.000 1.200 216 Y HN 0.700 nan 8.280 nan 0.000 0.472 217 G N 0.964 109.699 108.800 -0.110 0.000 2.605 217 G HA2 0.538 4.499 3.960 0.001 0.000 0.296 217 G HA3 0.538 4.499 3.960 0.001 0.000 0.296 217 G C -1.646 173.587 174.900 0.556 0.000 1.304 217 G CA -0.870 44.356 45.100 0.210 0.000 0.941 217 G HN 0.405 nan 8.290 nan 0.000 0.475 218 V N 0.758 120.986 119.914 0.523 0.000 2.508 218 V HA 0.496 4.616 4.120 0.001 0.000 0.281 218 V C 1.234 177.413 176.094 0.142 0.000 1.041 218 V CA 0.181 62.669 62.300 0.313 0.000 1.016 218 V CB 0.919 32.856 31.823 0.190 0.000 0.984 218 V HN 0.895 nan 8.190 nan 0.000 0.478 219 G N 3.637 112.403 108.800 -0.058 0.000 2.420 219 G HA2 0.621 4.581 3.960 0.001 0.000 0.284 219 G HA3 0.621 4.581 3.960 0.001 0.000 0.284 219 G C -0.065 174.668 174.900 -0.278 0.000 1.177 219 G CA 0.130 44.995 45.100 -0.392 0.000 0.841 219 G HN 0.870 nan 8.290 nan 0.000 0.527 220 T N -0.458 113.911 114.554 -0.308 0.000 2.864 220 T HA 0.702 5.052 4.350 0.001 0.000 0.299 220 T C -3.180 171.354 174.700 -0.277 0.000 1.166 220 T CA -1.851 60.113 62.100 -0.228 0.000 1.007 220 T CB 2.363 71.163 68.868 -0.114 0.000 1.219 220 T HN 0.251 nan 8.240 nan 0.000 0.506 221 P HA 0.278 nan 4.420 nan 0.000 0.269 221 P C -0.004 177.180 177.300 -0.193 0.000 1.215 221 P CA -0.483 62.412 63.100 -0.341 0.000 0.780 221 P CB 0.201 31.543 31.700 -0.597 0.000 0.898 222 I N 1.599 122.073 120.570 -0.160 0.000 2.845 222 I HA -0.027 4.143 4.170 0.001 0.000 0.296 222 I C 1.656 177.758 176.117 -0.024 0.000 1.216 222 I CA 1.648 62.898 61.300 -0.083 0.000 1.438 222 I CB -0.580 37.380 38.000 -0.067 0.000 1.342 222 I HN 0.756 nan 8.210 nan 0.000 0.577 223 G N 3.826 112.615 108.800 -0.018 0.000 2.176 223 G HA2 -0.286 3.674 3.960 0.001 0.000 0.253 223 G HA3 -0.286 3.674 3.960 0.001 0.000 0.253 223 G C 0.485 175.389 174.900 0.005 0.000 0.979 223 G CA 0.257 45.358 45.100 0.001 0.000 0.641 223 G HN 0.722 nan 8.290 nan 0.000 0.530 224 S N 1.538 117.241 115.700 0.004 0.000 2.549 224 S HA 0.426 4.897 4.470 0.001 0.000 0.286 224 S C 0.254 174.847 174.600 -0.011 0.000 1.314 224 S CA -0.071 58.144 58.200 0.025 0.000 1.062 224 S CB 1.175 64.401 63.200 0.044 0.000 0.865 224 S HN 0.239 nan 8.310 nan 0.000 0.498 225 P HA -0.040 nan 4.420 nan 0.000 0.225 225 P C 0.570 177.727 177.300 -0.238 0.000 1.156 225 P CA 1.007 63.999 63.100 -0.181 0.000 0.787 225 P CB -0.089 31.444 31.700 -0.278 0.000 0.802 226 Y N 0.354 120.629 120.300 -0.043 0.000 2.421 226 Y HA -0.044 4.506 4.550 0.001 0.000 0.292 226 Y C 2.924 178.807 175.900 -0.029 0.000 1.136 226 Y CA 0.755 58.824 58.100 -0.052 0.000 1.255 226 Y CB -0.716 37.670 38.460 -0.123 0.000 0.991 226 Y HN -0.133 nan 8.280 nan 0.000 0.552 227 R N 0.828 121.385 120.500 0.096 0.000 2.073 227 R HA -0.183 4.157 4.340 0.001 0.000 0.234 227 R C 1.149 177.492 176.300 0.072 0.000 1.134 227 R CA 2.135 58.279 56.100 0.074 0.000 0.952 227 R CB -0.421 29.903 30.300 0.040 0.000 0.850 227 R HN 0.271 nan 8.270 nan 0.000 0.433 228 D N 0.441 120.866 120.400 0.041 0.000 2.149 228 D HA -0.085 4.555 4.640 0.001 0.000 0.201 228 D C 1.898 178.228 176.300 0.051 0.000 0.972 228 D CA 1.088 55.111 54.000 0.039 0.000 0.835 228 D CB 0.021 40.830 40.800 0.015 0.000 0.966 228 D HN 0.319 nan 8.370 nan 0.000 0.476 229 K N 0.307 120.738 120.400 0.051 0.000 2.057 229 K HA -0.039 4.282 4.320 0.001 0.000 0.207 229 K C 2.274 178.948 176.600 0.124 0.000 1.049 229 K CA 0.670 57.005 56.287 0.080 0.000 0.931 229 K CB 0.007 32.557 32.500 0.083 0.000 0.714 229 K HN 0.165 nan 8.250 nan 0.000 0.440 230 I N 1.015 121.674 120.570 0.148 0.000 2.315 230 I HA -0.252 3.918 4.170 0.001 0.000 0.248 230 I C 2.211 178.406 176.117 0.131 0.000 1.117 230 I CA 1.149 62.540 61.300 0.152 0.000 1.404 230 I CB -0.446 37.641 38.000 0.145 0.000 1.071 230 I HN 0.184 nan 8.210 nan 0.000 0.419 231 T N 1.238 115.862 114.554 0.116 0.000 2.684 231 T HA -0.178 4.173 4.350 0.001 0.000 0.267 231 T C 1.901 176.655 174.700 0.091 0.000 1.036 231 T CA 1.569 63.733 62.100 0.106 0.000 1.148 231 T CB -0.272 68.648 68.868 0.086 0.000 0.863 231 T HN 0.245 nan 8.240 nan 0.000 0.436 232 I N 1.067 121.684 120.570 0.078 0.000 2.226 232 I HA -0.184 3.987 4.170 0.001 0.000 0.245 232 I C 2.835 178.995 176.117 0.071 0.000 1.100 232 I CA 1.091 62.430 61.300 0.065 0.000 1.374 232 I CB -0.423 37.610 38.000 0.054 0.000 1.057 232 I HN 0.194 nan 8.210 nan 0.000 0.413 233 A N 0.951 123.822 122.820 0.085 0.000 1.902 233 A HA -0.169 4.151 4.320 0.001 0.000 0.217 233 A C 2.300 179.932 177.584 0.080 0.000 1.181 233 A CA 1.457 53.543 52.037 0.081 0.000 0.623 233 A CB -0.803 18.255 19.000 0.097 0.000 0.818 233 A HN 0.371 nan 8.150 nan 0.000 0.443 234 I N -0.366 120.265 120.570 0.102 0.000 2.226 234 I HA -0.274 3.896 4.170 0.001 0.000 0.245 234 I C 2.369 178.548 176.117 0.103 0.000 1.100 234 I CA 1.166 62.538 61.300 0.121 0.000 1.374 234 I CB -0.316 37.791 38.000 0.177 0.000 1.057 234 I HN 0.300 nan 8.210 nan 0.000 0.413 235 L N 0.042 121.317 121.223 0.086 0.000 2.083 235 L HA -0.257 4.083 4.340 0.001 0.000 0.209 235 L C 2.692 179.596 176.870 0.058 0.000 1.083 235 L CA 1.351 56.232 54.840 0.068 0.000 0.752 235 L CB -0.611 41.480 42.059 0.054 0.000 0.899 235 L HN 0.369 nan 8.230 nan 0.000 0.433 236 Q N 0.548 120.381 119.800 0.054 0.000 2.030 236 Q HA -0.239 4.102 4.340 0.001 0.000 0.204 236 Q C 2.388 178.416 176.000 0.047 0.000 0.986 236 Q CA 1.779 57.609 55.803 0.045 0.000 0.843 236 Q CB -0.137 28.626 28.738 0.042 0.000 0.904 236 Q HN 0.499 nan 8.270 nan 0.000 0.420 237 L N 0.469 121.724 121.223 0.054 0.000 2.042 237 L HA -0.254 4.087 4.340 0.001 0.000 0.210 237 L C 2.817 179.730 176.870 0.071 0.000 1.076 237 L CA 1.697 56.570 54.840 0.055 0.000 0.749 237 L CB -0.598 41.492 42.059 0.053 0.000 0.893 237 L HN 0.446 nan 8.230 nan 0.000 0.432 238 Q N 0.490 120.339 119.800 0.082 0.000 2.002 238 Q HA -0.270 4.070 4.340 0.001 0.000 0.204 238 Q C 2.053 178.087 176.000 0.058 0.000 0.988 238 Q CA 2.111 57.964 55.803 0.082 0.000 0.843 238 Q CB -0.022 28.763 28.738 0.079 0.000 0.908 238 Q HN 0.508 nan 8.270 nan 0.000 0.420 239 E N -0.131 120.096 120.200 0.045 0.000 2.204 239 E HA -0.163 4.187 4.350 0.001 0.000 0.194 239 E C 1.512 178.129 176.600 0.028 0.000 0.989 239 E CA 0.996 57.414 56.400 0.030 0.000 0.824 239 E CB 0.127 29.843 29.700 0.026 0.000 0.756 239 E HN 0.467 nan 8.360 nan 0.000 0.477 240 E N -0.625 119.596 120.200 0.036 0.000 2.502 240 E HA 0.041 4.391 4.350 0.001 0.000 0.194 240 E C 1.022 177.648 176.600 0.044 0.000 1.062 240 E CA 0.314 56.735 56.400 0.034 0.000 0.867 240 E CB 0.502 30.222 29.700 0.034 0.000 0.888 240 E HN 0.347 nan 8.360 nan 0.000 0.510 241 G N 2.084 110.918 108.800 0.057 0.000 2.176 241 G HA2 -0.360 3.600 3.960 0.001 0.000 0.253 241 G HA3 -0.360 3.600 3.960 0.001 0.000 0.253 241 G C 1.078 176.050 174.900 0.120 0.000 0.979 241 G CA 0.723 45.874 45.100 0.084 0.000 0.641 241 G HN 0.193 nan 8.290 nan 0.000 0.530 242 K N 0.609 121.063 120.400 0.090 0.000 2.097 242 K HA 0.226 4.547 4.320 0.001 0.000 0.205 242 K C 2.489 179.149 176.600 0.101 0.000 1.050 242 K CA 1.746 58.081 56.287 0.079 0.000 0.938 242 K CB -0.451 32.077 32.500 0.047 0.000 0.718 242 K HN 0.477 nan 8.250 nan 0.000 0.442 243 L N -0.396 120.904 121.223 0.129 0.000 2.141 243 L HA -0.150 4.191 4.340 0.001 0.000 0.209 243 L C 2.392 179.395 176.870 0.222 0.000 1.094 243 L CA 1.563 56.512 54.840 0.180 0.000 0.763 243 L CB -0.593 41.599 42.059 0.223 0.000 0.908 243 L HN 0.368 nan 8.230 nan 0.000 0.437 244 H N 0.202 119.331 119.070 0.097 0.000 2.357 244 H HA -0.119 4.438 4.556 0.001 0.000 0.301 244 H C 2.287 177.667 175.328 0.085 0.000 1.082 244 H CA 1.640 57.730 56.048 0.070 0.000 1.342 244 H CB 0.056 29.841 29.762 0.038 0.000 1.389 244 H HN 0.131 nan 8.280 nan 0.000 0.511 245 M N -0.740 118.899 119.600 0.065 0.000 2.229 245 M HA -0.137 4.343 4.480 0.001 0.000 0.264 245 M C 2.214 178.538 176.300 0.040 0.000 1.063 245 M CA 1.566 56.870 55.300 0.007 0.000 1.114 245 M CB -0.074 32.560 32.600 0.057 0.000 1.387 245 M HN 0.357 nan 8.290 nan 0.000 0.420 246 M N -0.471 119.202 119.600 0.122 0.000 2.156 246 M HA -0.171 4.309 4.480 0.001 0.000 0.264 246 M C 2.230 178.830 176.300 0.501 0.000 1.067 246 M CA 1.508 56.957 55.300 0.249 0.000 1.131 246 M CB -0.330 32.319 32.600 0.081 0.000 1.368 246 M HN 0.125 nan 8.290 nan 0.000 0.416 247 K N 0.624 121.260 120.400 0.393 0.000 2.009 247 K HA -0.260 4.061 4.320 0.001 0.000 0.210 247 K C 1.880 178.594 176.600 0.190 0.000 1.049 247 K CA 2.010 58.410 56.287 0.187 0.000 0.929 247 K CB -0.059 32.293 32.500 -0.247 0.000 0.714 247 K HN 0.131 nan 8.250 nan 0.000 0.440 248 E N 1.091 121.274 120.200 -0.027 0.000 2.118 248 E HA -0.237 4.113 4.350 0.001 0.000 0.195 248 E C 1.836 178.487 176.600 0.085 0.000 0.992 248 E CA 1.694 58.088 56.400 -0.009 0.000 0.804 248 E CB -0.030 29.574 29.700 -0.159 0.000 0.741 248 E HN 0.285 nan 8.360 nan 0.000 0.458 249 K N -0.833 119.598 120.400 0.053 0.000 2.057 249 K HA -0.159 4.161 4.320 0.001 0.000 0.207 249 K C 1.586 178.075 176.600 -0.186 0.000 1.049 249 K CA 1.689 57.891 56.287 -0.141 0.000 0.931 249 K CB -0.325 32.007 32.500 -0.281 0.000 0.714 249 K HN 0.256 nan 8.250 nan 0.000 0.440 250 W N -0.930 120.562 121.300 0.320 0.000 2.737 250 W HA 0.096 4.757 4.660 0.001 0.000 0.262 250 W C 1.883 178.584 176.519 0.304 0.000 1.282 250 W CA -0.451 57.073 57.345 0.299 0.000 1.386 250 W CB 0.047 29.704 29.460 0.328 0.000 1.099 250 W HN 0.159 nan 8.180 nan 0.000 0.621 251 W N 0.129 121.585 121.300 0.260 0.000 2.588 251 W HA 0.117 4.778 4.660 0.001 0.000 0.277 251 W C 0.902 177.470 176.519 0.081 0.000 1.221 251 W CA -0.108 57.377 57.345 0.233 0.000 1.355 251 W CB -0.319 29.240 29.460 0.165 0.000 1.083 251 W HN -0.459 nan 8.180 nan 0.000 0.581 252 R N 1.543 122.194 120.500 0.251 0.000 2.502 252 R HA 0.135 4.475 4.340 0.001 0.000 0.292 252 R C 0.432 176.750 176.300 0.030 0.000 0.998 252 R CA 0.665 56.832 56.100 0.112 0.000 1.056 252 R CB 0.246 30.587 30.300 0.068 0.000 0.939 252 R HN -0.017 nan 8.270 nan 0.000 0.411 253 G N 1.730 110.526 108.800 -0.008 0.000 2.606 253 G HA2 0.046 4.007 3.960 0.001 0.000 0.262 253 G HA3 0.046 4.007 3.960 0.001 0.000 0.262 253 G C -0.063 174.819 174.900 -0.029 0.000 1.394 253 G CA -0.583 44.487 45.100 -0.051 0.000 1.044 253 G HN 0.684 nan 8.290 nan 0.000 0.553 254 N N 0.423 119.102 118.700 -0.034 0.000 2.449 254 N HA 0.215 4.955 4.740 0.001 0.000 0.191 254 N C 0.987 176.487 175.510 -0.016 0.000 1.161 254 N CA 0.896 53.933 53.050 -0.022 0.000 0.863 254 N CB 0.344 38.818 38.487 -0.022 0.000 0.980 254 N HN 1.063 nan 8.380 nan 0.000 0.458 255 G N -0.070 108.721 108.800 -0.015 0.000 2.692 255 G HA2 -0.175 3.786 3.960 0.001 0.000 0.686 255 G HA3 -0.175 3.786 3.960 0.001 0.000 0.686 255 G C -0.966 173.928 174.900 -0.010 0.000 1.243 255 G CA -0.887 44.209 45.100 -0.008 0.000 0.782 255 G HN 0.250 nan 8.290 nan 0.000 0.625 256 c N 2.774 121.371 118.600 -0.005 0.000 2.369 256 c HA 0.732 5.302 4.570 0.001 0.000 0.322 256 c C -0.409 173.680 174.090 -0.003 0.000 1.258 256 c CA -0.871 55.454 56.329 -0.006 0.000 1.487 256 c CB 0.509 43.016 42.510 -0.005 0.000 2.165 256 c HN 1.028 nan 8.230 nan 0.000 0.483 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 257 P CB 0.000 31.698 31.700 -0.004 0.000 0.726