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 2ozl_1_C DATA FIRST_RESID 0 DATA SEQUENCE SFANDATFEI KKCDLHRLEE GPPVTTVLTR EDGLKYYRMM QTVRRMELKA DATA SEQUENCE DQLYKQKIIR GFCHLCDGQE ACCVGLEAGI NPTDHLITAY RAHGFTFTRG DATA SEQUENCE LSVREILAEL TGRKGGCAKG KGGSMHMYAK NFYGGNGIVG AQVPLGAGIA DATA SEQUENCE LACKYNGKDE VCLTLYGDGA ANQGQIFEAY NMAALWKLPC IFICENNRYG DATA SEQUENCE MGTSVERAAA STDYYKRGDF IPGLRVDGMD ILCVREATRF AAAYCRSGKG DATA SEQUENCE PILMELQTYR YHGHEMSDPG VSYRTREEIQ EVRSKSDPIM LLKDRMVNSN DATA SEQUENCE LASVEELKEI DVEVRKEIED AAQFATADPE PPLEELGYHI YSSDPPFEVR DATA SEQUENCE GANQWIKFKS VS 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.370 174.600 -0.384 0.000 1.055 0 S CA 0.000 58.032 58.200 -0.281 0.000 1.107 0 S CB 0.000 62.950 63.200 -0.417 0.000 0.593 1 F N 3.098 123.045 119.950 -0.006 0.000 2.458 1 F HA 0.878 5.405 4.527 -0.000 0.000 0.330 1 F C 0.802 176.601 175.800 -0.002 0.000 1.082 1 F CA -0.581 57.416 58.000 -0.004 0.000 0.995 1 F CB 1.363 40.359 39.000 -0.006 0.000 1.170 1 F HN 0.378 nan 8.300 nan 0.000 0.478 2 A N 2.240 125.192 122.820 0.220 0.000 2.462 2 A HA 0.149 4.469 4.320 -0.000 0.000 0.243 2 A C 0.890 178.537 177.584 0.106 0.000 1.076 2 A CA -0.182 51.925 52.037 0.117 0.000 0.773 2 A CB -0.114 18.938 19.000 0.087 0.000 1.010 2 A HN 0.995 nan 8.150 nan 0.000 0.493 3 N N 0.027 118.768 118.700 0.069 0.000 2.331 3 N HA -0.020 4.720 4.740 -0.000 0.000 0.180 3 N C -0.469 175.071 175.510 0.049 0.000 1.019 3 N CA 1.205 54.288 53.050 0.053 0.000 0.881 3 N CB 0.085 38.595 38.487 0.038 0.000 0.972 3 N HN 0.933 nan 8.380 nan 0.000 0.435 4 D N -1.591 118.841 120.400 0.054 0.000 2.710 4 D HA 0.614 5.254 4.640 -0.000 0.000 0.276 4 D C -1.641 174.688 176.300 0.048 0.000 1.267 4 D CA -0.950 53.091 54.000 0.068 0.000 0.772 4 D CB 1.064 41.899 40.800 0.059 0.000 1.299 4 D HN -0.014 nan 8.370 nan 0.000 0.421 5 A N -0.379 122.478 122.820 0.061 0.000 2.606 5 A HA 0.754 5.074 4.320 -0.000 0.000 0.293 5 A C -1.060 176.404 177.584 -0.200 0.000 1.082 5 A CA -0.807 51.156 52.037 -0.124 0.000 0.685 5 A CB 1.804 20.646 19.000 -0.263 0.000 1.284 5 A HN 0.513 nan 8.150 nan 0.000 0.408 6 T N 1.376 115.711 114.554 -0.364 0.000 2.795 6 T HA 0.672 5.022 4.350 -0.000 0.000 0.282 6 T C -1.064 173.334 174.700 -0.504 0.000 0.980 6 T CA 0.365 62.321 62.100 -0.240 0.000 1.012 6 T CB -0.034 68.762 68.868 -0.120 0.000 0.936 6 T HN 0.329 nan 8.240 nan 0.000 0.457 7 F N 0.961 120.925 119.950 0.025 0.000 2.577 7 F HA 0.469 4.996 4.527 -0.000 0.000 0.318 7 F C 0.485 176.295 175.800 0.016 0.000 1.065 7 F CA -1.225 56.788 58.000 0.021 0.000 0.929 7 F CB 1.635 40.651 39.000 0.027 0.000 1.237 7 F HN 0.438 nan 8.300 nan 0.000 0.468 8 E N 3.394 123.709 120.200 0.191 0.000 2.216 8 E HA 0.604 4.954 4.350 -0.000 0.000 0.279 8 E C -1.150 175.509 176.600 0.099 0.000 0.997 8 E CA -0.535 55.929 56.400 0.106 0.000 0.817 8 E CB 1.159 30.897 29.700 0.063 0.000 1.096 8 E HN 0.621 nan 8.360 nan 0.000 0.393 9 I N 0.502 121.108 120.570 0.060 0.000 2.689 9 I HA 0.474 4.644 4.170 -0.000 0.000 0.299 9 I C -0.356 175.763 176.117 0.003 0.000 1.059 9 I CA -1.283 60.036 61.300 0.030 0.000 1.055 9 I CB 1.794 39.806 38.000 0.021 0.000 1.243 9 I HN 0.345 nan 8.210 nan 0.000 0.425 10 K N 4.451 124.845 120.400 -0.010 0.000 2.489 10 K HA 0.058 4.378 4.320 -0.000 0.000 0.278 10 K C -0.136 176.436 176.600 -0.045 0.000 1.000 10 K CA -0.177 56.094 56.287 -0.025 0.000 1.012 10 K CB 0.662 33.143 32.500 -0.031 0.000 0.903 10 K HN 0.806 nan 8.250 nan 0.000 0.485 11 K N 3.100 123.471 120.400 -0.049 0.000 2.350 11 K HA 0.126 4.446 4.320 -0.000 0.000 0.279 11 K C -0.668 175.876 176.600 -0.094 0.000 1.027 11 K CA -0.795 55.450 56.287 -0.069 0.000 0.969 11 K CB 0.560 33.027 32.500 -0.055 0.000 0.954 11 K HN 0.366 nan 8.250 nan 0.000 0.474 12 C N 3.202 122.425 119.300 -0.128 0.000 2.605 12 C HA 0.129 4.588 4.460 -0.000 0.000 0.404 12 C C -0.000 174.898 174.990 -0.153 0.000 1.284 12 C CA -0.531 58.392 59.018 -0.159 0.000 2.199 12 C CB -0.292 27.332 27.740 -0.192 0.000 2.647 12 C HN 0.810 nan 8.230 nan 0.000 0.604 13 D N 1.340 121.615 120.400 -0.208 0.000 2.304 13 D HA 0.517 5.157 4.640 -0.000 0.000 0.250 13 D C -0.454 175.787 176.300 -0.099 0.000 1.107 13 D CA 0.179 54.076 54.000 -0.172 0.000 0.885 13 D CB 0.506 41.121 40.800 -0.308 0.000 1.192 13 D HN 0.329 nan 8.370 nan 0.000 0.436 14 L N 1.705 122.974 121.223 0.076 0.000 2.342 14 L HA 0.543 4.883 4.340 -0.000 0.000 0.271 14 L C -0.675 176.387 176.870 0.320 0.000 1.008 14 L CA -1.032 53.906 54.840 0.163 0.000 0.818 14 L CB 1.627 43.721 42.059 0.059 0.000 1.296 14 L HN 0.457 nan 8.230 nan 0.000 0.427 15 H N 2.558 121.736 119.070 0.182 0.000 2.800 15 H HA 0.409 4.965 4.556 -0.000 0.000 0.322 15 H C -0.484 174.862 175.328 0.031 0.000 0.979 15 H CA -0.768 55.319 56.048 0.064 0.000 1.277 15 H CB 0.678 30.401 29.762 -0.065 0.000 1.484 15 H HN 0.524 nan 8.280 nan 0.000 0.512 16 R N 3.264 123.573 120.500 -0.318 0.000 3.525 16 R HA -0.150 4.190 4.340 -0.000 0.000 0.276 16 R C -1.105 175.163 176.300 -0.052 0.000 1.116 16 R CA 0.773 56.728 56.100 -0.241 0.000 0.745 16 R CB -1.865 28.200 30.300 -0.391 0.000 1.185 16 R HN 0.469 nan 8.270 nan 0.000 0.454 17 L N -0.466 120.765 121.223 0.014 0.000 2.410 17 L HA 0.251 4.591 4.340 -0.000 0.000 0.270 17 L C 1.388 178.308 176.870 0.083 0.000 0.983 17 L CA -0.685 54.209 54.840 0.089 0.000 0.822 17 L CB 1.874 44.007 42.059 0.123 0.000 1.285 17 L HN 0.072 nan 8.230 nan 0.000 0.409 18 E N 1.662 121.925 120.200 0.105 0.000 2.208 18 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 18 E C -0.224 176.426 176.600 0.082 0.000 0.988 18 E CA 0.706 57.155 56.400 0.081 0.000 0.828 18 E CB 0.454 30.202 29.700 0.080 0.000 0.763 18 E HN 0.657 nan 8.360 nan 0.000 0.478 19 E N -0.903 119.369 120.200 0.121 0.000 2.392 19 E HA 0.567 4.917 4.350 -0.000 0.000 0.279 19 E C -0.457 176.181 176.600 0.063 0.000 0.964 19 E CA -0.933 55.522 56.400 0.091 0.000 0.777 19 E CB 1.653 31.424 29.700 0.118 0.000 1.249 19 E HN -0.009 nan 8.360 nan 0.000 0.449 20 G N 0.612 109.327 108.800 -0.141 0.000 3.075 20 G HA2 0.654 4.614 3.960 -0.000 0.000 0.253 20 G HA3 0.654 4.614 3.960 -0.000 0.000 0.253 20 G C -2.509 171.963 174.900 -0.714 0.000 1.353 20 G CA -1.586 43.152 45.100 -0.604 0.000 1.051 20 G HN 0.505 nan 8.290 nan 0.000 0.553 21 P HA 0.229 nan 4.420 nan 0.000 0.272 21 P C -2.348 174.860 177.300 -0.153 0.000 1.230 21 P CA -0.719 62.138 63.100 -0.405 0.000 0.788 21 P CB 0.301 31.812 31.700 -0.315 0.000 0.949 22 P HA -0.030 nan 4.420 nan 0.000 0.271 22 P C 0.679 177.969 177.300 -0.016 0.000 1.233 22 P CA 0.015 63.113 63.100 -0.003 0.000 0.789 22 P CB 0.363 32.086 31.700 0.038 0.000 0.951 23 V N -3.265 116.647 119.914 -0.004 0.000 3.376 23 V HA 0.309 4.429 4.120 -0.000 0.000 0.313 23 V C 0.230 176.339 176.094 0.025 0.000 1.393 23 V CA 0.214 62.514 62.300 -0.000 0.000 1.125 23 V CB -0.448 31.372 31.823 -0.006 0.000 1.037 23 V HN 0.474 nan 8.190 nan 0.000 0.440 24 T N 0.430 115.007 114.554 0.037 0.000 2.933 24 T HA 0.640 4.990 4.350 -0.000 0.000 0.305 24 T C -0.681 174.063 174.700 0.074 0.000 1.092 24 T CA -0.096 62.038 62.100 0.057 0.000 1.008 24 T CB 2.305 71.197 68.868 0.040 0.000 1.102 24 T HN 0.414 nan 8.240 nan 0.000 0.469 25 T N 1.358 115.979 114.554 0.112 0.000 2.894 25 T HA 0.645 4.995 4.350 -0.000 0.000 0.309 25 T C -1.472 173.334 174.700 0.177 0.000 1.208 25 T CA -0.400 61.776 62.100 0.126 0.000 1.016 25 T CB 1.312 70.251 68.868 0.119 0.000 1.192 25 T HN 0.344 nan 8.240 nan 0.000 0.491 26 V N 4.197 124.203 119.914 0.153 0.000 2.427 26 V HA 0.676 4.796 4.120 -0.000 0.000 0.286 26 V C -0.419 175.799 176.094 0.206 0.000 1.034 26 V CA -0.749 61.651 62.300 0.168 0.000 0.893 26 V CB 1.296 33.178 31.823 0.099 0.000 0.982 26 V HN 0.766 nan 8.190 nan 0.000 0.452 27 L N 5.621 127.019 121.223 0.291 0.000 2.333 27 L HA 0.707 5.047 4.340 -0.000 0.000 0.280 27 L C 0.456 177.432 176.870 0.178 0.000 1.004 27 L CA 0.222 55.203 54.840 0.236 0.000 0.820 27 L CB 2.021 44.217 42.059 0.228 0.000 1.247 27 L HN 0.861 nan 8.230 nan 0.000 0.416 28 T N 0.887 115.491 114.554 0.083 0.000 2.874 28 T HA 0.290 4.640 4.350 -0.000 0.000 0.281 28 T C 1.091 175.792 174.700 0.002 0.000 0.994 28 T CA -0.243 61.882 62.100 0.042 0.000 1.015 28 T CB 0.991 69.865 68.868 0.010 0.000 1.028 28 T HN 0.788 nan 8.240 nan 0.000 0.523 29 R N 0.426 120.925 120.500 -0.002 0.000 2.092 29 R HA -0.122 4.218 4.340 -0.000 0.000 0.231 29 R C 1.811 178.057 176.300 -0.090 0.000 1.119 29 R CA 1.715 57.790 56.100 -0.042 0.000 0.970 29 R CB -0.319 29.964 30.300 -0.028 0.000 0.864 29 R HN 0.812 nan 8.270 nan 0.000 0.440 30 E N 0.755 120.907 120.200 -0.081 0.000 2.077 30 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 30 E C 1.629 178.115 176.600 -0.191 0.000 0.989 30 E CA 1.598 57.935 56.400 -0.105 0.000 0.800 30 E CB -0.146 29.511 29.700 -0.072 0.000 0.746 30 E HN 0.390 nan 8.360 nan 0.000 0.452 31 D N -0.099 120.149 120.400 -0.253 0.000 2.123 31 D HA -0.050 4.590 4.640 -0.000 0.000 0.200 31 D C 2.060 177.900 176.300 -0.766 0.000 0.976 31 D CA 1.366 55.023 54.000 -0.572 0.000 0.831 31 D CB -0.691 39.816 40.800 -0.488 0.000 0.974 31 D HN 0.285 nan 8.370 nan 0.000 0.469 32 G N 1.219 109.806 108.800 -0.356 0.000 2.459 32 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 32 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 32 G C 1.782 176.612 174.900 -0.117 0.000 1.183 32 G CA 0.467 45.461 45.100 -0.178 0.000 0.776 32 G HN 0.253 nan 8.290 nan 0.000 0.552 33 L N 0.226 121.370 121.223 -0.130 0.000 2.079 33 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 33 L C 2.831 179.697 176.870 -0.008 0.000 1.081 33 L CA 1.648 56.450 54.840 -0.063 0.000 0.752 33 L CB -0.347 41.653 42.059 -0.098 0.000 0.896 33 L HN 0.270 nan 8.230 nan 0.000 0.433 34 K N -0.296 120.032 120.400 -0.120 0.000 2.001 34 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 34 K C 2.288 178.919 176.600 0.051 0.000 1.048 34 K CA 1.555 57.796 56.287 -0.078 0.000 0.932 34 K CB -0.164 32.227 32.500 -0.183 0.000 0.715 34 K HN 0.102 nan 8.250 nan 0.000 0.437 35 Y N -0.416 119.909 120.300 0.042 0.000 2.274 35 Y HA -0.205 4.345 4.550 -0.000 0.000 0.290 35 Y C 2.256 178.173 175.900 0.029 0.000 1.145 35 Y CA 0.797 58.912 58.100 0.024 0.000 1.203 35 Y CB -1.188 37.275 38.460 0.006 0.000 0.984 35 Y HN 0.231 nan 8.280 nan 0.000 0.533 36 Y N 1.048 121.406 120.300 0.098 0.000 2.114 36 Y HA -0.227 4.323 4.550 -0.000 0.000 0.284 36 Y C 2.854 178.769 175.900 0.026 0.000 1.143 36 Y CA 2.044 60.166 58.100 0.037 0.000 1.135 36 Y CB -0.385 38.070 38.460 -0.008 0.000 0.980 36 Y HN -0.024 nan 8.280 nan 0.000 0.499 37 R N -0.133 120.429 120.500 0.103 0.000 2.091 37 R HA -0.213 4.127 4.340 -0.000 0.000 0.238 37 R C 2.229 178.510 176.300 -0.032 0.000 1.136 37 R CA 2.100 58.214 56.100 0.023 0.000 0.959 37 R CB -0.328 30.029 30.300 0.094 0.000 0.856 37 R HN 0.434 nan 8.270 nan 0.000 0.437 38 M N -0.202 119.433 119.600 0.059 0.000 2.067 38 M HA -0.218 4.262 4.480 -0.000 0.000 0.260 38 M C 2.432 178.712 176.300 -0.033 0.000 1.069 38 M CA 1.927 57.305 55.300 0.130 0.000 1.117 38 M CB -0.188 32.539 32.600 0.212 0.000 1.334 38 M HN 0.231 nan 8.290 nan 0.000 0.407 39 M N -0.766 118.779 119.600 -0.092 0.000 2.117 39 M HA -0.233 4.247 4.480 -0.000 0.000 0.262 39 M C 2.250 178.411 176.300 -0.231 0.000 1.065 39 M CA 1.570 56.774 55.300 -0.160 0.000 1.114 39 M CB -0.457 32.050 32.600 -0.155 0.000 1.361 39 M HN 0.214 nan 8.290 nan 0.000 0.408 40 Q N 0.169 119.776 119.800 -0.323 0.000 2.119 40 Q HA -0.106 4.234 4.340 -0.000 0.000 0.201 40 Q C 1.714 177.566 176.000 -0.246 0.000 0.972 40 Q CA 2.092 57.705 55.803 -0.317 0.000 0.847 40 Q CB -0.386 28.092 28.738 -0.434 0.000 0.903 40 Q HN 0.399 nan 8.270 nan 0.000 0.433 41 T N -0.444 113.945 114.554 -0.276 0.000 2.746 41 T HA -0.111 4.238 4.350 -0.000 0.000 0.267 41 T C 1.748 176.182 174.700 -0.442 0.000 1.039 41 T CA 1.435 63.311 62.100 -0.374 0.000 1.142 41 T CB -0.354 68.184 68.868 -0.550 0.000 0.866 41 T HN 0.102 nan 8.240 nan 0.000 0.444 42 V N 1.543 121.197 119.914 -0.433 0.000 2.343 42 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 42 V C 2.636 178.610 176.094 -0.199 0.000 1.051 42 V CA 1.729 63.829 62.300 -0.333 0.000 1.036 42 V CB -0.561 31.116 31.823 -0.244 0.000 0.654 42 V HN 0.262 nan 8.190 nan 0.000 0.451 43 R N 0.638 121.040 120.500 -0.164 0.000 2.073 43 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 43 R C 2.312 178.569 176.300 -0.071 0.000 1.134 43 R CA 1.597 57.645 56.100 -0.088 0.000 0.952 43 R CB -0.424 29.834 30.300 -0.069 0.000 0.850 43 R HN 0.294 nan 8.270 nan 0.000 0.433 44 R N 0.197 120.636 120.500 -0.102 0.000 2.148 44 R HA -0.068 4.272 4.340 -0.000 0.000 0.227 44 R C 2.181 178.434 176.300 -0.078 0.000 1.103 44 R CA 1.587 57.641 56.100 -0.076 0.000 0.983 44 R CB -0.885 29.364 30.300 -0.085 0.000 0.874 44 R HN 0.450 nan 8.270 nan 0.000 0.451 45 M N 0.872 120.399 119.600 -0.122 0.000 2.132 45 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 45 M C 1.378 177.644 176.300 -0.057 0.000 1.065 45 M CA 1.678 56.913 55.300 -0.109 0.000 1.122 45 M CB 0.085 32.582 32.600 -0.171 0.000 1.365 45 M HN -0.117 nan 8.290 nan 0.000 0.411 46 E N 0.761 120.934 120.200 -0.044 0.000 2.106 46 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 46 E C 2.127 178.707 176.600 -0.033 0.000 0.984 46 E CA 1.239 57.626 56.400 -0.022 0.000 0.806 46 E CB -0.494 29.178 29.700 -0.047 0.000 0.750 46 E HN 0.592 nan 8.360 nan 0.000 0.458 47 L N 0.762 121.983 121.223 -0.002 0.000 2.093 47 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 47 L C 2.498 179.386 176.870 0.030 0.000 1.085 47 L CA 1.031 55.895 54.840 0.040 0.000 0.755 47 L CB -0.376 41.714 42.059 0.052 0.000 0.904 47 L HN 0.051 nan 8.230 nan 0.000 0.435 48 K N 0.887 121.292 120.400 0.008 0.000 2.057 48 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 48 K C 2.023 178.635 176.600 0.021 0.000 1.050 48 K CA 1.527 57.820 56.287 0.010 0.000 0.935 48 K CB -0.319 32.177 32.500 -0.007 0.000 0.715 48 K HN 0.177 nan 8.250 nan 0.000 0.439 49 A N 0.969 123.797 122.820 0.014 0.000 1.902 49 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 49 A C 2.062 179.693 177.584 0.079 0.000 1.181 49 A CA 2.061 54.120 52.037 0.036 0.000 0.623 49 A CB -0.943 18.076 19.000 0.032 0.000 0.818 49 A HN 0.551 nan 8.150 nan 0.000 0.443 50 D N -0.668 119.759 120.400 0.045 0.000 2.104 50 D HA -0.224 4.416 4.640 -0.000 0.000 0.194 50 D C 2.058 178.429 176.300 0.119 0.000 0.994 50 D CA 1.754 55.796 54.000 0.070 0.000 0.830 50 D CB -0.328 40.524 40.800 0.087 0.000 0.959 50 D HN 0.627 nan 8.370 nan 0.000 0.452 51 Q N -0.373 119.479 119.800 0.087 0.000 2.050 51 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 51 Q C 2.574 178.617 176.000 0.071 0.000 0.980 51 Q CA 1.035 56.881 55.803 0.073 0.000 0.840 51 Q CB -0.092 28.674 28.738 0.047 0.000 0.898 51 Q HN 0.348 nan 8.270 nan 0.000 0.424 52 L N -0.452 120.810 121.223 0.066 0.000 2.141 52 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 52 L C 2.314 179.212 176.870 0.047 0.000 1.094 52 L CA 1.022 55.887 54.840 0.041 0.000 0.763 52 L CB -0.510 41.565 42.059 0.027 0.000 0.908 52 L HN 0.331 nan 8.230 nan 0.000 0.437 53 Y N 1.198 121.496 120.300 -0.003 0.000 2.163 53 Y HA -0.226 4.324 4.550 -0.000 0.000 0.288 53 Y C 2.507 178.404 175.900 -0.006 0.000 1.136 53 Y CA 1.546 59.642 58.100 -0.006 0.000 1.147 53 Y CB -0.025 38.434 38.460 -0.003 0.000 0.987 53 Y HN -0.009 nan 8.280 nan 0.000 0.509 54 K N -0.222 120.308 120.400 0.217 0.000 2.209 54 K HA -0.182 4.138 4.320 -0.000 0.000 0.204 54 K C 1.643 178.263 176.600 0.032 0.000 1.048 54 K CA 1.490 57.857 56.287 0.133 0.000 0.940 54 K CB -0.151 32.415 32.500 0.111 0.000 0.729 54 K HN 0.493 nan 8.250 nan 0.000 0.451 55 Q N 0.357 120.160 119.800 0.005 0.000 2.365 55 Q HA 0.022 4.362 4.340 -0.000 0.000 0.203 55 Q C -0.317 175.642 176.000 -0.069 0.000 0.929 55 Q CA 0.089 55.878 55.803 -0.024 0.000 0.948 55 Q CB 0.400 29.130 28.738 -0.014 0.000 1.043 55 Q HN 0.005 nan 8.270 nan 0.000 0.505 56 K N -0.930 119.392 120.400 -0.131 0.000 3.341 56 K HA -0.183 4.137 4.320 -0.000 0.000 0.305 56 K C 0.391 176.883 176.600 -0.179 0.000 1.270 56 K CA 0.556 56.724 56.287 -0.199 0.000 0.897 56 K CB -1.371 31.050 32.500 -0.132 0.000 1.264 56 K HN 0.238 nan 8.250 nan 0.000 0.468 57 I N -0.208 120.275 120.570 -0.144 0.000 2.876 57 I HA 0.050 4.220 4.170 -0.000 0.000 0.264 57 I C 0.962 177.008 176.117 -0.119 0.000 1.204 57 I CA 0.840 62.077 61.300 -0.105 0.000 1.485 57 I CB -0.315 37.647 38.000 -0.063 0.000 1.103 57 I HN 0.134 nan 8.210 nan 0.000 0.446 58 I N 1.164 121.625 120.570 -0.182 0.000 2.474 58 I HA 0.324 4.494 4.170 -0.000 0.000 0.294 58 I C 0.376 176.263 176.117 -0.383 0.000 1.005 58 I CA -0.558 60.649 61.300 -0.154 0.000 1.113 58 I CB 1.903 39.918 38.000 0.025 0.000 1.289 58 I HN -0.041 nan 8.210 nan 0.000 0.436 59 R N 2.493 122.877 120.500 -0.193 0.000 3.006 59 R HA 0.693 5.033 4.340 -0.000 0.000 0.235 59 R C 0.565 176.870 176.300 0.008 0.000 1.362 59 R CA -0.286 55.694 56.100 -0.199 0.000 1.067 59 R CB 0.943 31.175 30.300 -0.114 0.000 1.396 59 R HN 0.826 nan 8.270 nan 0.000 0.504 60 G N 0.936 109.725 108.800 -0.019 0.000 2.634 60 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.309 60 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.309 60 G C -0.323 174.563 174.900 -0.024 0.000 1.265 60 G CA 0.296 45.359 45.100 -0.061 0.000 0.998 60 G HN 0.404 nan 8.290 nan 0.000 0.551 61 F N 0.010 120.024 119.950 0.107 0.000 2.384 61 F HA 0.539 5.066 4.527 -0.000 0.000 0.338 61 F C 0.931 176.728 175.800 -0.006 0.000 1.103 61 F CA 0.388 58.375 58.000 -0.021 0.000 1.157 61 F CB 1.642 40.664 39.000 0.036 0.000 1.167 61 F HN 0.549 nan 8.300 nan 0.000 0.529 62 C N 3.789 123.058 119.300 -0.052 0.000 3.171 62 C HA 0.381 4.841 4.460 -0.000 0.000 0.336 62 C C -1.217 173.612 174.990 -0.268 0.000 1.035 62 C CA -0.690 58.314 59.018 -0.023 0.000 1.361 62 C CB -1.375 26.362 27.740 -0.005 0.000 1.804 62 C HN 0.830 nan 8.230 nan 0.000 0.535 63 H N 4.122 123.141 119.070 -0.084 0.000 2.552 63 H HA 0.579 5.135 4.556 -0.000 0.000 0.311 63 H C -0.017 175.146 175.328 -0.274 0.000 1.071 63 H CA 0.003 55.944 56.048 -0.178 0.000 1.307 63 H CB 0.752 30.454 29.762 -0.100 0.000 1.416 63 H HN 0.555 nan 8.280 nan 0.000 0.464 64 L N 2.601 123.735 121.223 -0.149 0.000 2.343 64 L HA 0.230 4.570 4.340 -0.000 0.000 0.275 64 L C 0.690 177.477 176.870 -0.139 0.000 1.056 64 L CA -0.779 53.940 54.840 -0.203 0.000 0.804 64 L CB 1.318 43.148 42.059 -0.383 0.000 1.203 64 L HN 0.863 nan 8.230 nan 0.000 0.440 65 C N -2.218 117.000 119.300 -0.136 0.000 3.000 65 C HA 0.173 4.633 4.460 -0.000 0.000 0.286 65 C C 0.556 175.478 174.990 -0.114 0.000 1.343 65 C CA -0.861 58.089 59.018 -0.114 0.000 1.742 65 C CB -1.382 26.280 27.740 -0.130 0.000 2.200 65 C HN 0.794 nan 8.230 nan 0.000 0.621 66 D N 1.139 121.497 120.400 -0.071 0.000 2.487 66 D HA 0.374 5.014 4.640 -0.000 0.000 0.243 66 D C 1.241 177.395 176.300 -0.244 0.000 1.154 66 D CA 1.223 55.199 54.000 -0.039 0.000 0.876 66 D CB 0.596 41.484 40.800 0.146 0.000 1.161 66 D HN 0.903 nan 8.370 nan 0.000 0.478 67 G N 2.793 111.369 108.800 -0.373 0.000 2.278 67 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.210 67 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.210 67 G C 0.631 175.334 174.900 -0.328 0.000 1.000 67 G CA -0.045 44.608 45.100 -0.746 0.000 0.635 67 G HN 0.527 nan 8.290 nan 0.000 0.495 68 Q N -0.030 119.636 119.800 -0.224 0.000 2.172 68 Q HA 0.343 4.683 4.340 -0.000 0.000 0.217 68 Q C 1.421 177.319 176.000 -0.171 0.000 0.832 68 Q CA 0.023 55.731 55.803 -0.158 0.000 1.010 68 Q CB 0.496 29.157 28.738 -0.128 0.000 1.133 68 Q HN 0.517 nan 8.270 nan 0.000 0.489 69 E N 1.325 121.425 120.200 -0.168 0.000 2.204 69 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 69 E C 1.844 178.343 176.600 -0.168 0.000 0.990 69 E CA 1.288 57.582 56.400 -0.177 0.000 0.821 69 E CB -0.062 29.552 29.700 -0.145 0.000 0.750 69 E HN 0.418 nan 8.360 nan 0.000 0.477 70 A N -0.014 122.727 122.820 -0.133 0.000 2.067 70 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 70 A C 2.183 179.690 177.584 -0.130 0.000 1.158 70 A CA 1.053 53.016 52.037 -0.124 0.000 0.661 70 A CB -0.694 18.251 19.000 -0.092 0.000 0.801 70 A HN 0.378 nan 8.150 nan 0.000 0.452 71 C N -0.805 118.418 119.300 -0.128 0.000 2.541 71 C HA -0.147 4.313 4.460 -0.000 0.000 0.282 71 C C 3.074 177.983 174.990 -0.135 0.000 1.263 71 C CA 0.760 59.728 59.018 -0.083 0.000 1.709 71 C CB -1.497 26.226 27.740 -0.027 0.000 2.097 71 C HN 0.871 nan 8.230 nan 0.000 0.480 72 C N 0.539 119.577 119.300 -0.436 0.000 2.425 72 C HA -0.025 4.435 4.460 -0.000 0.000 0.277 72 C C 2.502 177.315 174.990 -0.296 0.000 1.280 72 C CA 0.962 59.531 59.018 -0.748 0.000 1.744 72 C CB -1.726 25.194 27.740 -1.367 0.000 1.989 72 C HN 0.437 nan 8.230 nan 0.000 0.491 73 V N 2.037 121.813 119.914 -0.231 0.000 2.488 73 V HA 0.077 4.197 4.120 -0.000 0.000 0.246 73 V C 3.021 178.994 176.094 -0.201 0.000 1.046 73 V CA 2.173 64.377 62.300 -0.159 0.000 1.053 73 V CB -1.520 30.228 31.823 -0.125 0.000 0.679 73 V HN 0.682 nan 8.190 nan 0.000 0.458 74 G N -0.095 108.586 108.800 -0.199 0.000 2.408 74 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 74 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 74 G C 1.581 176.413 174.900 -0.113 0.000 1.150 74 G CA 0.728 45.704 45.100 -0.207 0.000 0.776 74 G HN 0.449 nan 8.290 nan 0.000 0.542 75 L N -0.093 121.112 121.223 -0.030 0.000 2.056 75 L HA -0.009 4.330 4.340 -0.000 0.000 0.207 75 L C 2.757 179.647 176.870 0.033 0.000 1.078 75 L CA 1.332 56.199 54.840 0.045 0.000 0.749 75 L CB -0.315 41.845 42.059 0.168 0.000 0.901 75 L HN 0.206 nan 8.230 nan 0.000 0.433 76 E N 0.677 120.887 120.200 0.016 0.000 2.110 76 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 76 E C 2.105 178.705 176.600 -0.000 0.000 0.988 76 E CA 1.426 57.833 56.400 0.011 0.000 0.804 76 E CB -0.097 29.596 29.700 -0.013 0.000 0.745 76 E HN 0.371 nan 8.360 nan 0.000 0.458 77 A N -0.315 122.472 122.820 -0.054 0.000 2.067 77 A HA 0.013 4.333 4.320 -0.000 0.000 0.219 77 A C 2.162 179.750 177.584 0.007 0.000 1.158 77 A CA 1.438 53.454 52.037 -0.036 0.000 0.661 77 A CB -0.646 18.157 19.000 -0.329 0.000 0.801 77 A HN 0.341 nan 8.150 nan 0.000 0.452 78 G N -0.693 108.105 108.800 -0.003 0.000 3.088 78 G HA2 0.435 4.395 3.960 -0.000 0.000 0.217 78 G HA3 0.435 4.395 3.960 -0.000 0.000 0.217 78 G C 0.481 175.407 174.900 0.042 0.000 1.159 78 G CA 0.519 45.636 45.100 0.028 0.000 0.760 78 G HN 0.674 nan 8.290 nan 0.000 0.550 79 I N -3.682 116.911 120.570 0.039 0.000 3.239 79 I HA 0.565 4.735 4.170 -0.000 0.000 0.314 79 I C -1.013 175.122 176.117 0.031 0.000 1.126 79 I CA -1.515 59.809 61.300 0.041 0.000 0.973 79 I CB 1.761 39.788 38.000 0.046 0.000 1.252 79 I HN -0.226 nan 8.210 nan 0.000 0.463 80 N N 1.548 120.262 118.700 0.024 0.000 2.482 80 N HA 0.384 5.124 4.740 -0.000 0.000 0.279 80 N C -2.123 173.380 175.510 -0.011 0.000 1.182 80 N CA -1.395 51.661 53.050 0.010 0.000 0.969 80 N CB 1.259 39.753 38.487 0.011 0.000 1.201 80 N HN 0.453 nan 8.380 nan 0.000 0.523 81 P HA -0.099 nan 4.420 nan 0.000 0.221 81 P C 0.933 178.188 177.300 -0.074 0.000 1.150 81 P CA 1.212 64.287 63.100 -0.042 0.000 0.800 81 P CB 0.100 31.779 31.700 -0.035 0.000 0.787 82 T N -5.160 109.354 114.554 -0.067 0.000 3.148 82 T HA 0.054 4.404 4.350 -0.000 0.000 0.253 82 T C 0.653 175.236 174.700 -0.195 0.000 1.134 82 T CA -0.003 62.034 62.100 -0.105 0.000 1.051 82 T CB -0.482 68.369 68.868 -0.029 0.000 0.959 82 T HN -0.060 nan 8.240 nan 0.000 0.525 83 D N 1.397 121.721 120.400 -0.128 0.000 2.411 83 D HA 0.269 4.909 4.640 -0.000 0.000 0.251 83 D C 0.161 176.323 176.300 -0.231 0.000 1.201 83 D CA -0.133 53.829 54.000 -0.063 0.000 0.996 83 D CB 0.578 41.402 40.800 0.040 0.000 1.101 83 D HN 0.426 nan 8.370 nan 0.000 0.504 84 H N -0.329 118.815 119.070 0.123 0.000 2.679 84 H HA 0.620 5.175 4.556 -0.000 0.000 0.367 84 H C -0.649 174.787 175.328 0.180 0.000 1.162 84 H CA -0.739 55.436 56.048 0.211 0.000 1.181 84 H CB 2.624 32.545 29.762 0.264 0.000 1.693 84 H HN 0.168 nan 8.280 nan 0.000 0.538 85 L N 2.671 124.115 121.223 0.367 0.000 2.472 85 L HA 0.600 4.940 4.340 -0.000 0.000 0.260 85 L C -1.691 175.332 176.870 0.255 0.000 0.963 85 L CA -0.743 54.243 54.840 0.243 0.000 0.829 85 L CB 2.707 44.884 42.059 0.197 0.000 1.348 85 L HN 0.654 nan 8.230 nan 0.000 0.408 86 I N 2.612 123.221 120.570 0.066 0.000 2.752 86 I HA 0.576 4.746 4.170 -0.000 0.000 0.295 86 I C -1.098 174.939 176.117 -0.133 0.000 1.219 86 I CA 0.202 61.474 61.300 -0.047 0.000 1.030 86 I CB 2.487 40.475 38.000 -0.019 0.000 1.259 86 I HN 0.746 nan 8.210 nan 0.000 0.423 87 T N 3.710 118.155 114.554 -0.182 0.000 2.590 87 T HA 0.815 5.165 4.350 -0.000 0.000 0.282 87 T C -0.133 174.451 174.700 -0.193 0.000 0.989 87 T CA 0.357 62.330 62.100 -0.211 0.000 1.091 87 T CB 1.369 70.032 68.868 -0.342 0.000 1.460 87 T HN 0.747 nan 8.240 nan 0.000 0.499 88 A N -0.189 122.469 122.820 -0.269 0.000 3.453 88 A HA 0.541 4.860 4.320 -0.000 0.000 0.159 88 A C 1.025 178.367 177.584 -0.403 0.000 1.974 88 A CA 0.575 52.384 52.037 -0.380 0.000 1.121 88 A CB -0.900 17.700 19.000 -0.665 0.000 1.879 88 A HN 1.008 nan 8.150 nan 0.000 0.752 89 Y N -1.747 118.419 120.300 -0.223 0.000 2.510 89 Y HA 0.376 4.926 4.550 -0.000 0.000 0.273 89 Y C 1.408 177.148 175.900 -0.266 0.000 1.119 89 Y CA 0.420 58.340 58.100 -0.300 0.000 1.286 89 Y CB -0.198 37.950 38.460 -0.521 0.000 1.061 89 Y HN 0.306 nan 8.280 nan 0.000 0.542 90 R N 1.613 121.863 120.500 -0.416 0.000 4.138 90 R HA 0.499 4.838 4.340 -0.000 0.000 0.206 90 R C 0.075 176.315 176.300 -0.101 0.000 1.667 90 R CA 0.274 56.256 56.100 -0.198 0.000 1.481 90 R CB -0.447 29.745 30.300 -0.180 0.000 1.388 90 R HN 0.424 nan 8.270 nan 0.000 0.776 91 A N 0.761 123.562 122.820 -0.032 0.000 2.564 91 A HA 0.141 4.461 4.320 -0.000 0.000 0.279 91 A C 0.628 178.351 177.584 0.231 0.000 1.232 91 A CA -0.305 51.854 52.037 0.202 0.000 0.950 91 A CB -0.125 19.062 19.000 0.312 0.000 1.138 91 A HN 0.747 nan 8.150 nan 0.000 0.526 92 H N -0.397 118.718 119.070 0.076 0.000 2.352 92 H HA -0.144 4.411 4.556 -0.000 0.000 0.299 92 H C 2.385 177.703 175.328 -0.017 0.000 1.097 92 H CA 0.894 56.960 56.048 0.031 0.000 1.311 92 H CB 0.214 29.977 29.762 0.002 0.000 1.377 92 H HN 0.534 nan 8.280 nan 0.000 0.504 93 G N 0.516 109.333 108.800 0.029 0.000 2.421 93 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.216 93 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.216 93 G C 1.209 175.992 174.900 -0.194 0.000 1.171 93 G CA 0.734 45.754 45.100 -0.132 0.000 0.775 93 G HN 0.240 nan 8.290 nan 0.000 0.543 94 F N 1.498 121.381 119.950 -0.113 0.000 2.171 94 F HA -0.023 4.504 4.527 -0.000 0.000 0.300 94 F C 3.090 178.511 175.800 -0.632 0.000 1.090 94 F CA 1.576 59.394 58.000 -0.304 0.000 1.293 94 F CB -0.790 38.062 39.000 -0.246 0.000 1.013 94 F HN 0.035 nan 8.300 nan 0.000 0.486 95 T N 0.145 114.463 114.554 -0.393 0.000 2.720 95 T HA -0.249 4.101 4.350 -0.000 0.000 0.268 95 T C 1.778 176.360 174.700 -0.197 0.000 1.037 95 T CA 1.564 63.403 62.100 -0.435 0.000 1.144 95 T CB -0.693 68.152 68.868 -0.038 0.000 0.864 95 T HN 0.302 nan 8.240 nan 0.000 0.444 96 F N 2.378 122.214 119.950 -0.191 0.000 2.128 96 F HA -0.125 4.402 4.527 -0.000 0.000 0.295 96 F C 2.663 178.377 175.800 -0.144 0.000 1.100 96 F CA 1.686 59.603 58.000 -0.137 0.000 1.260 96 F CB -0.714 38.220 39.000 -0.110 0.000 1.009 96 F HN 0.194 nan 8.300 nan 0.000 0.476 97 T N -1.509 112.926 114.554 -0.198 0.000 2.881 97 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 97 T C 1.859 176.394 174.700 -0.275 0.000 1.068 97 T CA 0.845 62.785 62.100 -0.266 0.000 1.131 97 T CB -0.504 68.293 68.868 -0.119 0.000 0.871 97 T HN 0.233 nan 8.240 nan 0.000 0.479 98 R N 1.015 121.348 120.500 -0.277 0.000 2.319 98 R HA 0.279 4.619 4.340 -0.000 0.000 0.204 98 R C 1.806 177.985 176.300 -0.203 0.000 0.954 98 R CA 0.701 56.669 56.100 -0.220 0.000 1.066 98 R CB -0.008 30.126 30.300 -0.277 0.000 0.991 98 R HN 0.705 nan 8.270 nan 0.000 0.486 99 G N -0.064 108.565 108.800 -0.285 0.000 2.336 99 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.194 99 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.194 99 G C -0.246 174.539 174.900 -0.192 0.000 0.999 99 G CA -0.668 44.291 45.100 -0.234 0.000 0.669 99 G HN 0.093 nan 8.290 nan 0.000 0.482 100 L N 2.657 123.788 121.223 -0.154 0.000 2.395 100 L HA 0.656 4.996 4.340 -0.000 0.000 0.269 100 L C 1.406 178.280 176.870 0.006 0.000 1.133 100 L CA 0.062 54.873 54.840 -0.047 0.000 0.812 100 L CB 1.386 43.453 42.059 0.014 0.000 1.125 100 L HN 0.532 nan 8.230 nan 0.000 0.452 101 S N 1.490 117.218 115.700 0.047 0.000 2.617 101 S HA 0.262 4.731 4.470 -0.000 0.000 0.269 101 S C 1.213 175.906 174.600 0.156 0.000 1.292 101 S CA -0.772 57.495 58.200 0.113 0.000 1.010 101 S CB 1.061 64.280 63.200 0.031 0.000 0.944 101 S HN 0.326 nan 8.310 nan 0.000 0.536 102 V N 2.506 122.521 119.914 0.168 0.000 2.469 102 V HA -0.170 3.950 4.120 -0.000 0.000 0.251 102 V C 2.873 179.000 176.094 0.055 0.000 1.064 102 V CA 1.912 64.253 62.300 0.068 0.000 1.066 102 V CB -1.062 30.748 31.823 -0.020 0.000 0.667 102 V HN 0.822 nan 8.190 nan 0.000 0.461 103 R N 0.040 120.566 120.500 0.044 0.000 2.073 103 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 103 R C 2.307 178.703 176.300 0.159 0.000 1.134 103 R CA 1.852 57.998 56.100 0.076 0.000 0.952 103 R CB -0.326 29.884 30.300 -0.149 0.000 0.850 103 R HN 0.624 nan 8.270 nan 0.000 0.433 104 E N 0.311 120.571 120.200 0.101 0.000 2.150 104 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 104 E C 1.977 178.641 176.600 0.106 0.000 0.985 104 E CA 0.911 57.386 56.400 0.124 0.000 0.814 104 E CB -0.026 29.725 29.700 0.084 0.000 0.752 104 E HN 0.366 nan 8.360 nan 0.000 0.466 105 I N 0.682 121.297 120.570 0.076 0.000 2.277 105 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 105 I C 2.266 178.378 176.117 -0.009 0.000 1.094 105 I CA 0.848 62.166 61.300 0.029 0.000 1.393 105 I CB -0.141 37.863 38.000 0.006 0.000 1.078 105 I HN 0.096 nan 8.210 nan 0.000 0.417 106 L N 0.668 121.896 121.223 0.009 0.000 2.093 106 L HA -0.158 4.181 4.340 -0.000 0.000 0.208 106 L C 2.810 179.697 176.870 0.028 0.000 1.085 106 L CA 1.189 56.029 54.840 -0.001 0.000 0.755 106 L CB -0.680 41.393 42.059 0.024 0.000 0.904 106 L HN 0.242 nan 8.230 nan 0.000 0.435 107 A N -0.201 122.670 122.820 0.086 0.000 2.015 107 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 107 A C 2.166 179.772 177.584 0.036 0.000 1.163 107 A CA 1.756 53.827 52.037 0.058 0.000 0.646 107 A CB -0.306 18.787 19.000 0.154 0.000 0.806 107 A HN 0.377 nan 8.150 nan 0.000 0.448 108 E N 0.247 120.479 120.200 0.053 0.000 2.112 108 E HA -0.025 4.325 4.350 -0.000 0.000 0.190 108 E C 1.791 178.416 176.600 0.042 0.000 0.979 108 E CA 0.835 57.270 56.400 0.058 0.000 0.814 108 E CB -0.368 29.380 29.700 0.081 0.000 0.762 108 E HN 0.589 nan 8.360 nan 0.000 0.460 109 L N 0.424 121.654 121.223 0.013 0.000 2.093 109 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 109 L C 2.241 179.119 176.870 0.014 0.000 1.085 109 L CA 1.688 56.536 54.840 0.014 0.000 0.755 109 L CB -0.847 41.191 42.059 -0.035 0.000 0.904 109 L HN 0.285 nan 8.230 nan 0.000 0.435 110 T N -3.111 111.439 114.554 -0.006 0.000 3.129 110 T HA 0.199 4.549 4.350 -0.000 0.000 0.251 110 T C 1.305 175.988 174.700 -0.028 0.000 1.117 110 T CA 0.310 62.394 62.100 -0.027 0.000 1.034 110 T CB 0.028 68.868 68.868 -0.046 0.000 0.968 110 T HN 0.465 nan 8.240 nan 0.000 0.526 111 G N 2.293 111.090 108.800 -0.005 0.000 2.314 111 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.292 111 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.292 111 G C -0.085 174.803 174.900 -0.020 0.000 1.059 111 G CA -0.403 44.696 45.100 -0.001 0.000 0.982 111 G HN 0.584 nan 8.290 nan 0.000 0.505 112 R N -0.442 120.041 120.500 -0.029 0.000 2.782 112 R HA 0.472 4.812 4.340 -0.000 0.000 0.258 112 R C 1.690 177.976 176.300 -0.024 0.000 1.055 112 R CA -0.583 55.484 56.100 -0.054 0.000 1.065 112 R CB 0.477 30.704 30.300 -0.121 0.000 1.172 112 R HN 0.467 nan 8.270 nan 0.000 0.510 113 K N -0.265 120.118 120.400 -0.030 0.000 2.280 113 K HA -0.053 4.267 4.320 -0.000 0.000 0.202 113 K C 1.344 177.970 176.600 0.043 0.000 1.047 113 K CA 1.749 58.039 56.287 0.004 0.000 0.942 113 K CB -0.149 32.349 32.500 -0.004 0.000 0.739 113 K HN 0.643 nan 8.250 nan 0.000 0.457 114 G N 1.493 110.319 108.800 0.043 0.000 2.920 114 G HA2 0.097 4.057 3.960 -0.000 0.000 0.208 114 G HA3 0.097 4.057 3.960 -0.000 0.000 0.208 114 G C 0.543 175.548 174.900 0.175 0.000 1.159 114 G CA 0.012 45.207 45.100 0.159 0.000 0.784 114 G HN 0.418 nan 8.290 nan 0.000 0.535 115 G N -0.563 108.301 108.800 0.106 0.000 2.594 115 G HA2 0.214 4.174 3.960 -0.000 0.000 0.243 115 G HA3 0.214 4.174 3.960 -0.000 0.000 0.243 115 G C 1.443 176.409 174.900 0.111 0.000 1.229 115 G CA 0.198 45.363 45.100 0.108 0.000 0.843 115 G HN 0.523 nan 8.290 nan 0.000 0.578 116 C N -0.279 119.089 119.300 0.115 0.000 2.419 116 C HA 0.262 4.722 4.460 -0.000 0.000 0.283 116 C C 2.270 177.334 174.990 0.125 0.000 1.373 116 C CA 0.649 59.737 59.018 0.117 0.000 1.781 116 C CB -1.095 26.722 27.740 0.128 0.000 1.886 116 C HN 0.791 nan 8.230 nan 0.000 0.520 117 A N -0.704 122.195 122.820 0.132 0.000 2.594 117 A HA 0.407 4.726 4.320 -0.000 0.000 0.287 117 A C 0.980 178.621 177.584 0.094 0.000 1.227 117 A CA -0.196 51.921 52.037 0.133 0.000 0.952 117 A CB -0.237 18.883 19.000 0.201 0.000 1.161 117 A HN 0.391 nan 8.150 nan 0.000 0.524 118 K N -1.444 119.005 120.400 0.082 0.000 3.193 118 K HA -0.246 4.074 4.320 -0.000 0.000 0.294 118 K C 0.990 177.623 176.600 0.055 0.000 1.185 118 K CA 1.198 57.526 56.287 0.068 0.000 0.866 118 K CB -2.128 30.417 32.500 0.076 0.000 1.227 118 K HN 1.800 nan 8.250 nan 0.000 0.467 119 G N -0.174 108.665 108.800 0.065 0.000 2.159 119 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.256 119 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.256 119 G C 0.815 175.750 174.900 0.058 0.000 0.977 119 G CA 0.693 45.825 45.100 0.052 0.000 0.652 119 G HN 0.265 nan 8.290 nan 0.000 0.531 120 K N 0.071 120.516 120.400 0.075 0.000 2.262 120 K HA 0.141 4.461 4.320 -0.000 0.000 0.200 120 K C 2.436 179.101 176.600 0.108 0.000 1.049 120 K CA 1.224 57.553 56.287 0.071 0.000 0.979 120 K CB -0.071 32.469 32.500 0.067 0.000 0.773 120 K HN 0.436 nan 8.250 nan 0.000 0.474 121 G N 0.279 109.178 108.800 0.166 0.000 2.651 121 G HA2 0.277 4.237 3.960 -0.000 0.000 0.207 121 G HA3 0.277 4.237 3.960 -0.000 0.000 0.207 121 G C 0.650 175.740 174.900 0.318 0.000 1.131 121 G CA 0.570 45.833 45.100 0.271 0.000 0.816 121 G HN 0.469 nan 8.290 nan 0.000 0.534 122 G N -0.303 108.625 108.800 0.213 0.000 2.632 122 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.224 122 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.224 122 G C 1.046 176.053 174.900 0.179 0.000 1.341 122 G CA 0.523 45.735 45.100 0.186 0.000 0.880 122 G HN 0.912 nan 8.290 nan 0.000 0.566 123 S N -0.744 115.074 115.700 0.197 0.000 2.370 123 S HA -0.106 4.364 4.470 -0.000 0.000 0.226 123 S C 2.546 177.269 174.600 0.205 0.000 1.033 123 S CA 2.506 60.868 58.200 0.270 0.000 1.011 123 S CB -0.369 63.056 63.200 0.375 0.000 0.852 123 S HN 0.526 nan 8.310 nan 0.000 0.457 124 M N 0.465 120.075 119.600 0.018 0.000 2.558 124 M HA 0.073 4.553 4.480 -0.000 0.000 0.255 124 M C -0.287 175.707 176.300 -0.510 0.000 1.113 124 M CA 0.650 55.790 55.300 -0.267 0.000 1.097 124 M CB -0.002 32.317 32.600 -0.468 0.000 1.426 124 M HN 0.244 nan 8.290 nan 0.000 0.488 125 H N 0.671 119.795 119.070 0.091 0.000 2.866 125 H HA 0.555 5.111 4.556 -0.000 0.000 0.287 125 H C -0.887 174.417 175.328 -0.039 0.000 1.106 125 H CA -0.086 55.961 56.048 -0.002 0.000 1.396 125 H CB 0.444 30.303 29.762 0.162 0.000 1.469 125 H HN 0.197 nan 8.280 nan 0.000 0.500 126 M N 2.752 122.221 119.600 -0.217 0.000 2.446 126 M HA 0.398 4.878 4.480 -0.000 0.000 0.294 126 M C -1.521 174.566 176.300 -0.355 0.000 1.158 126 M CA -0.743 54.523 55.300 -0.056 0.000 0.899 126 M CB 2.745 35.433 32.600 0.146 0.000 1.687 126 M HN 0.280 nan 8.290 nan 0.000 0.455 127 Y N 0.302 120.712 120.300 0.185 0.000 2.545 127 Y HA 0.916 5.466 4.550 -0.000 0.000 0.348 127 Y C -0.145 175.868 175.900 0.188 0.000 1.002 127 Y CA -0.963 57.216 58.100 0.131 0.000 1.039 127 Y CB 2.056 40.512 38.460 -0.007 0.000 1.271 127 Y HN 0.792 nan 8.280 nan 0.000 0.467 128 A N 0.925 123.950 122.820 0.341 0.000 2.568 128 A HA 0.698 5.018 4.320 -0.000 0.000 0.291 128 A C -1.409 176.217 177.584 0.070 0.000 1.159 128 A CA -1.168 50.982 52.037 0.189 0.000 0.679 128 A CB 1.228 20.326 19.000 0.163 0.000 1.285 128 A HN 0.542 nan 8.150 nan 0.000 0.428 129 K N 1.156 121.566 120.400 0.016 0.000 2.437 129 K HA 0.133 4.453 4.320 -0.000 0.000 0.277 129 K C 0.028 176.587 176.600 -0.069 0.000 1.073 129 K CA 1.258 57.523 56.287 -0.036 0.000 1.105 129 K CB -0.717 31.765 32.500 -0.031 0.000 0.881 129 K HN 0.610 nan 8.250 nan 0.000 0.475 130 N N 1.964 120.563 118.700 -0.169 0.000 2.714 130 N HA -0.282 4.458 4.740 -0.000 0.000 0.250 130 N C -1.214 174.208 175.510 -0.146 0.000 1.117 130 N CA 1.293 54.231 53.050 -0.186 0.000 0.719 130 N CB -1.711 36.669 38.487 -0.180 0.000 1.081 130 N HN 0.550 nan 8.380 nan 0.000 0.557 131 F N 0.162 119.838 119.950 -0.457 0.000 2.499 131 F HA 0.388 4.915 4.527 -0.000 0.000 0.333 131 F C -0.316 175.284 175.800 -0.334 0.000 1.138 131 F CA -0.914 56.943 58.000 -0.238 0.000 0.945 131 F CB 0.741 39.683 39.000 -0.097 0.000 1.181 131 F HN -0.007 nan 8.300 nan 0.000 0.435 132 Y N 4.966 124.990 120.300 -0.460 0.000 2.746 132 Y HA 0.493 5.043 4.550 -0.000 0.000 0.312 132 Y C 0.975 176.540 175.900 -0.558 0.000 1.117 132 Y CA 0.017 57.939 58.100 -0.295 0.000 1.324 132 Y CB 0.068 38.471 38.460 -0.096 0.000 1.173 132 Y HN 0.886 nan 8.280 nan 0.000 0.529 133 G N -0.484 107.549 108.800 -1.279 0.000 2.710 133 G HA2 0.261 4.221 3.960 -0.000 0.000 0.668 133 G HA3 0.261 4.221 3.960 -0.000 0.000 0.668 133 G C 0.063 174.571 174.900 -0.654 0.000 1.320 133 G CA -0.339 44.153 45.100 -1.013 0.000 0.860 133 G HN 1.113 nan 8.290 nan 0.000 0.538 134 G N -0.634 108.001 108.800 -0.275 0.000 2.756 134 G HA2 0.092 4.051 3.960 -0.000 0.000 0.272 134 G HA3 0.092 4.051 3.960 -0.000 0.000 0.272 134 G C -0.415 174.394 174.900 -0.152 0.000 1.128 134 G CA 0.541 45.498 45.100 -0.238 0.000 1.145 134 G HN 1.432 nan 8.290 nan 0.000 0.545 135 N N -0.283 118.368 118.700 -0.083 0.000 2.371 135 N HA 0.524 5.264 4.740 -0.000 0.000 0.291 135 N C 1.051 176.598 175.510 0.062 0.000 1.053 135 N CA -0.072 52.999 53.050 0.036 0.000 0.870 135 N CB 1.890 40.384 38.487 0.012 0.000 1.503 135 N HN 0.402 nan 8.380 nan 0.000 0.485 136 G N 1.014 109.890 108.800 0.127 0.000 2.880 136 G HA2 0.065 4.025 3.960 -0.000 0.000 0.209 136 G HA3 0.065 4.025 3.960 -0.000 0.000 0.209 136 G C 0.508 175.451 174.900 0.072 0.000 1.157 136 G CA 0.277 45.428 45.100 0.086 0.000 0.779 136 G HN 0.466 nan 8.290 nan 0.000 0.539 137 I N 2.452 123.073 120.570 0.086 0.000 2.297 137 I HA 0.189 4.359 4.170 -0.000 0.000 0.291 137 I C 0.304 176.454 176.117 0.056 0.000 1.033 137 I CA -1.194 60.140 61.300 0.056 0.000 1.253 137 I CB 0.918 38.947 38.000 0.049 0.000 1.396 137 I HN -0.291 nan 8.210 nan 0.000 0.476 138 V N 7.231 127.183 119.914 0.065 0.000 2.583 138 V HA 0.137 4.257 4.120 -0.000 0.000 0.302 138 V C 1.504 177.608 176.094 0.018 0.000 1.033 138 V CA 1.668 64.009 62.300 0.069 0.000 1.194 138 V CB -0.114 31.752 31.823 0.072 0.000 0.879 138 V HN 1.155 nan 8.190 nan 0.000 0.482 139 G N 4.313 113.109 108.800 -0.006 0.000 2.299 139 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.237 139 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.237 139 G C 1.076 175.937 174.900 -0.064 0.000 1.027 139 G CA 0.526 45.587 45.100 -0.064 0.000 0.619 139 G HN 1.376 nan 8.290 nan 0.000 0.513 140 A N 0.812 123.617 122.820 -0.026 0.000 1.978 140 A HA -0.041 4.279 4.320 -0.000 0.000 0.220 140 A C 2.250 179.821 177.584 -0.022 0.000 1.170 140 A CA 2.559 54.585 52.037 -0.018 0.000 0.636 140 A CB -0.411 18.594 19.000 0.008 0.000 0.810 140 A HN 1.110 nan 8.150 nan 0.000 0.448 141 Q N 0.134 119.920 119.800 -0.022 0.000 2.436 141 Q HA -0.046 4.294 4.340 -0.000 0.000 0.209 141 Q C 1.667 177.654 176.000 -0.023 0.000 0.965 141 Q CA 1.658 57.446 55.803 -0.025 0.000 0.910 141 Q CB -0.886 27.830 28.738 -0.037 0.000 0.980 141 Q HN 0.395 nan 8.270 nan 0.000 0.491 142 V N 1.901 121.795 119.914 -0.033 0.000 2.283 142 V HA -0.123 3.997 4.120 -0.000 0.000 0.243 142 V C -0.518 175.591 176.094 0.024 0.000 1.039 142 V CA 1.718 64.016 62.300 -0.004 0.000 1.016 142 V CB -1.545 30.190 31.823 -0.146 0.000 0.650 142 V HN 0.270 nan 8.190 nan 0.000 0.449 143 P HA -0.105 nan 4.420 nan 0.000 0.218 143 P C 1.920 179.219 177.300 -0.003 0.000 1.149 143 P CA 1.308 64.413 63.100 0.009 0.000 0.817 143 P CB -0.041 31.653 31.700 -0.010 0.000 0.785 144 L N -1.232 119.973 121.223 -0.030 0.000 2.017 144 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 144 L C 2.633 179.434 176.870 -0.115 0.000 1.073 144 L CA 1.952 56.751 54.840 -0.069 0.000 0.745 144 L CB -1.679 40.341 42.059 -0.064 0.000 0.894 144 L HN 0.085 nan 8.230 nan 0.000 0.432 145 G N -0.450 108.295 108.800 -0.091 0.000 2.418 145 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 145 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 145 G C 1.750 176.570 174.900 -0.133 0.000 1.158 145 G CA 0.787 45.812 45.100 -0.126 0.000 0.771 145 G HN 0.473 nan 8.290 nan 0.000 0.545 146 A N 0.701 123.485 122.820 -0.059 0.000 1.969 146 A HA 0.206 4.526 4.320 -0.000 0.000 0.218 146 A C 2.630 180.211 177.584 -0.005 0.000 1.169 146 A CA 1.931 53.961 52.037 -0.011 0.000 0.635 146 A CB -0.770 18.312 19.000 0.137 0.000 0.810 146 A HN 0.487 nan 8.150 nan 0.000 0.445 147 G N -0.034 108.742 108.800 -0.040 0.000 2.403 147 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.216 147 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.216 147 G C 1.471 176.282 174.900 -0.148 0.000 1.154 147 G CA 1.006 46.066 45.100 -0.066 0.000 0.784 147 G HN 0.475 nan 8.290 nan 0.000 0.538 148 I N 1.327 121.759 120.570 -0.230 0.000 2.315 148 I HA -0.102 4.068 4.170 -0.000 0.000 0.248 148 I C 3.202 179.157 176.117 -0.270 0.000 1.117 148 I CA 0.813 61.905 61.300 -0.346 0.000 1.404 148 I CB -0.075 37.618 38.000 -0.512 0.000 1.071 148 I HN 0.226 nan 8.210 nan 0.000 0.419 149 A N 0.691 123.407 122.820 -0.173 0.000 1.930 149 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 149 A C 2.238 179.793 177.584 -0.050 0.000 1.175 149 A CA 1.302 53.276 52.037 -0.104 0.000 0.627 149 A CB -0.684 18.267 19.000 -0.082 0.000 0.815 149 A HN 0.371 nan 8.150 nan 0.000 0.443 150 L N -0.139 121.065 121.223 -0.030 0.000 2.046 150 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 150 L C 2.638 179.499 176.870 -0.016 0.000 1.077 150 L CA 2.222 57.067 54.840 0.007 0.000 0.747 150 L CB -0.748 41.310 42.059 -0.001 0.000 0.896 150 L HN 0.333 nan 8.230 nan 0.000 0.432 151 A N -1.562 121.198 122.820 -0.100 0.000 1.933 151 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 151 A C 2.394 179.960 177.584 -0.031 0.000 1.175 151 A CA 1.664 53.635 52.037 -0.110 0.000 0.628 151 A CB -1.432 17.454 19.000 -0.191 0.000 0.814 151 A HN 0.628 nan 8.150 nan 0.000 0.444 152 C N -0.658 118.595 119.300 -0.077 0.000 2.432 152 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 152 C C 2.717 177.730 174.990 0.038 0.000 1.249 152 C CA 1.427 60.430 59.018 -0.025 0.000 1.725 152 C CB -0.909 26.809 27.740 -0.036 0.000 2.028 152 C HN 0.731 nan 8.230 nan 0.000 0.477 153 K N -0.652 119.775 120.400 0.044 0.000 2.057 153 K HA -0.194 4.125 4.320 -0.000 0.000 0.207 153 K C 2.042 178.686 176.600 0.072 0.000 1.049 153 K CA 1.515 57.834 56.287 0.052 0.000 0.931 153 K CB -0.429 32.105 32.500 0.056 0.000 0.714 153 K HN 0.619 nan 8.250 nan 0.000 0.440 154 Y N 1.646 121.918 120.300 -0.046 0.000 2.224 154 Y HA -0.182 4.368 4.550 -0.000 0.000 0.289 154 Y C 1.742 177.622 175.900 -0.034 0.000 1.146 154 Y CA 1.753 59.823 58.100 -0.051 0.000 1.182 154 Y CB 0.096 38.516 38.460 -0.066 0.000 0.983 154 Y HN 0.226 nan 8.280 nan 0.000 0.524 155 N N -0.342 118.473 118.700 0.191 0.000 2.446 155 N HA 0.016 4.756 4.740 -0.000 0.000 0.179 155 N C 1.265 176.808 175.510 0.055 0.000 1.054 155 N CA 1.153 54.276 53.050 0.122 0.000 0.905 155 N CB -0.246 38.306 38.487 0.109 0.000 0.973 155 N HN 0.422 nan 8.380 nan 0.000 0.448 156 G N 1.633 110.457 108.800 0.040 0.000 2.273 156 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.280 156 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.280 156 G C 0.670 175.587 174.900 0.028 0.000 1.047 156 G CA 0.292 45.404 45.100 0.019 0.000 0.869 156 G HN 0.212 nan 8.290 nan 0.000 0.502 157 K N 0.308 120.736 120.400 0.046 0.000 2.372 157 K HA 0.172 4.492 4.320 -0.000 0.000 0.200 157 K C 0.926 177.556 176.600 0.050 0.000 1.022 157 K CA 0.343 56.660 56.287 0.050 0.000 1.125 157 K CB 0.351 32.893 32.500 0.070 0.000 0.855 157 K HN 0.437 nan 8.250 nan 0.000 0.524 158 D N 0.995 121.421 120.400 0.044 0.000 3.076 158 D HA -0.161 4.479 4.640 -0.000 0.000 0.218 158 D C -0.396 175.939 176.300 0.058 0.000 1.156 158 D CA 0.959 54.983 54.000 0.039 0.000 0.921 158 D CB -1.047 39.769 40.800 0.027 0.000 1.113 158 D HN 0.427 nan 8.370 nan 0.000 0.418 159 E N -0.200 120.053 120.200 0.088 0.000 2.318 159 E HA 0.472 4.822 4.350 -0.000 0.000 0.265 159 E C 0.693 177.372 176.600 0.130 0.000 1.069 159 E CA -0.696 55.785 56.400 0.134 0.000 0.893 159 E CB 1.846 31.688 29.700 0.236 0.000 1.076 159 E HN 0.158 nan 8.360 nan 0.000 0.414 160 V N -1.723 118.283 119.914 0.153 0.000 3.126 160 V HA 0.658 4.778 4.120 -0.000 0.000 0.314 160 V C -0.932 175.253 176.094 0.153 0.000 1.138 160 V CA -0.992 61.374 62.300 0.110 0.000 1.034 160 V CB 1.838 33.704 31.823 0.071 0.000 1.075 160 V HN 0.858 nan 8.190 nan 0.000 0.442 161 C N 2.847 122.184 119.300 0.063 0.000 2.396 161 C HA 0.806 5.266 4.460 -0.000 0.000 0.321 161 C C -0.790 174.195 174.990 -0.009 0.000 1.233 161 C CA -0.383 58.669 59.018 0.057 0.000 1.440 161 C CB 0.134 27.851 27.740 -0.039 0.000 2.110 161 C HN 0.897 nan 8.230 nan 0.000 0.473 162 L N 5.377 126.615 121.223 0.025 0.000 2.264 162 L HA 0.479 4.819 4.340 -0.000 0.000 0.289 162 L C 0.608 177.454 176.870 -0.041 0.000 1.044 162 L CA 0.711 55.543 54.840 -0.014 0.000 0.807 162 L CB 1.643 43.709 42.059 0.013 0.000 1.192 162 L HN 0.723 nan 8.230 nan 0.000 0.425 163 T N 4.820 119.336 114.554 -0.063 0.000 2.893 163 T HA 0.576 4.926 4.350 -0.000 0.000 0.324 163 T C -0.220 174.527 174.700 0.079 0.000 1.082 163 T CA -0.458 61.632 62.100 -0.017 0.000 0.983 163 T CB 0.366 69.201 68.868 -0.055 0.000 1.005 163 T HN 0.067 nan 8.240 nan 0.000 0.475 164 L N 4.322 125.535 121.223 -0.016 0.000 2.343 164 L HA 0.687 5.027 4.340 -0.000 0.000 0.275 164 L C -0.371 176.529 176.870 0.050 0.000 1.056 164 L CA -0.673 54.131 54.840 -0.060 0.000 0.804 164 L CB 0.385 42.301 42.059 -0.239 0.000 1.203 164 L HN 0.673 nan 8.230 nan 0.000 0.440 165 Y N -0.547 119.698 120.300 -0.091 0.000 2.581 165 Y HA 0.823 5.373 4.550 -0.000 0.000 0.337 165 Y C -0.021 175.807 175.900 -0.121 0.000 1.108 165 Y CA -1.484 56.549 58.100 -0.111 0.000 1.033 165 Y CB 0.730 39.145 38.460 -0.076 0.000 1.318 165 Y HN 0.627 nan 8.280 nan 0.000 0.459 166 G N 0.508 109.289 108.800 -0.030 0.000 2.547 166 G HA2 0.235 4.195 3.960 -0.000 0.000 0.291 166 G HA3 0.235 4.195 3.960 -0.000 0.000 0.291 166 G C 0.267 175.098 174.900 -0.116 0.000 1.211 166 G CA -0.182 44.845 45.100 -0.122 0.000 0.950 166 G HN 0.919 nan 8.290 nan 0.000 0.504 167 D N -0.519 119.719 120.400 -0.270 0.000 2.178 167 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 167 D C 2.097 178.325 176.300 -0.121 0.000 0.980 167 D CA 1.228 54.942 54.000 -0.476 0.000 0.842 167 D CB -0.405 40.011 40.800 -0.640 0.000 0.948 167 D HN 0.469 nan 8.370 nan 0.000 0.472 168 G N 1.173 109.951 108.800 -0.036 0.000 2.402 168 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.216 168 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.216 168 G C 1.847 176.788 174.900 0.068 0.000 1.162 168 G CA 1.068 46.186 45.100 0.029 0.000 0.777 168 G HN 0.461 nan 8.290 nan 0.000 0.539 169 A N 1.038 123.909 122.820 0.084 0.000 2.067 169 A HA 0.390 4.710 4.320 -0.000 0.000 0.219 169 A C 2.677 180.313 177.584 0.087 0.000 1.158 169 A CA 1.708 53.797 52.037 0.087 0.000 0.661 169 A CB -0.510 18.553 19.000 0.106 0.000 0.801 169 A HN 0.736 nan 8.150 nan 0.000 0.452 170 A N 0.385 123.326 122.820 0.203 0.000 2.076 170 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 170 A C 1.499 179.229 177.584 0.242 0.000 1.160 170 A CA 1.510 53.702 52.037 0.257 0.000 0.653 170 A CB -0.450 18.846 19.000 0.492 0.000 0.801 170 A HN 0.539 nan 8.150 nan 0.000 0.455 171 N N 0.252 119.079 118.700 0.213 0.000 2.314 171 N HA 0.027 4.767 4.740 -0.000 0.000 0.200 171 N C -0.186 175.416 175.510 0.153 0.000 1.135 171 N CA 0.144 53.321 53.050 0.213 0.000 0.835 171 N CB 0.206 38.771 38.487 0.129 0.000 0.989 171 N HN 0.470 nan 8.380 nan 0.000 0.478 172 Q N -0.038 119.826 119.800 0.106 0.000 2.304 172 Q HA 0.176 4.515 4.340 -0.000 0.000 0.260 172 Q C 1.269 177.329 176.000 0.101 0.000 0.965 172 Q CA -0.139 55.689 55.803 0.041 0.000 0.898 172 Q CB 1.350 30.061 28.738 -0.045 0.000 1.196 172 Q HN 0.250 nan 8.270 nan 0.000 0.402 173 G N 2.943 111.781 108.800 0.063 0.000 2.440 173 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.218 173 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.218 173 G C 1.128 176.062 174.900 0.057 0.000 1.154 173 G CA 1.002 46.149 45.100 0.078 0.000 0.767 173 G HN 0.755 nan 8.290 nan 0.000 0.552 174 Q N -0.072 119.710 119.800 -0.030 0.000 2.291 174 Q HA 0.021 4.361 4.340 -0.000 0.000 0.206 174 Q C 2.338 178.209 176.000 -0.215 0.000 0.976 174 Q CA 0.931 56.684 55.803 -0.085 0.000 0.875 174 Q CB -0.400 28.294 28.738 -0.074 0.000 0.927 174 Q HN 0.519 nan 8.270 nan 0.000 0.450 175 I N 0.040 120.398 120.570 -0.353 0.000 2.315 175 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 175 I C 1.565 176.976 176.117 -1.177 0.000 1.117 175 I CA 1.082 61.890 61.300 -0.820 0.000 1.404 175 I CB -0.187 37.172 38.000 -1.068 0.000 1.071 175 I HN 0.124 nan 8.210 nan 0.000 0.419 176 F N 1.070 120.641 119.950 -0.633 0.000 2.259 176 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 176 F C 2.460 178.141 175.800 -0.198 0.000 1.088 176 F CA 1.005 58.761 58.000 -0.407 0.000 1.358 176 F CB -0.495 38.416 39.000 -0.149 0.000 1.040 176 F HN 0.040 nan 8.300 nan 0.000 0.505 177 E N 0.221 120.401 120.200 -0.034 0.000 2.106 177 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 177 E C 2.420 178.984 176.600 -0.060 0.000 0.984 177 E CA 0.984 57.373 56.400 -0.019 0.000 0.806 177 E CB -0.298 29.388 29.700 -0.024 0.000 0.750 177 E HN 0.374 nan 8.360 nan 0.000 0.458 178 A N 0.647 123.376 122.820 -0.152 0.000 1.969 178 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 178 A C 1.742 179.327 177.584 0.001 0.000 1.169 178 A CA 1.006 53.000 52.037 -0.072 0.000 0.635 178 A CB -0.558 18.394 19.000 -0.080 0.000 0.810 178 A HN 0.201 nan 8.150 nan 0.000 0.445 179 Y N 0.235 120.388 120.300 -0.245 0.000 2.114 179 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 179 Y C 2.408 178.386 175.900 0.130 0.000 1.143 179 Y CA 1.119 59.067 58.100 -0.253 0.000 1.135 179 Y CB -1.212 37.013 38.460 -0.391 0.000 0.980 179 Y HN 0.498 nan 8.280 nan 0.000 0.499 180 N N -0.038 118.869 118.700 0.346 0.000 2.069 180 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 180 N C 1.735 177.170 175.510 -0.125 0.000 1.031 180 N CA 1.820 54.968 53.050 0.162 0.000 0.852 180 N CB -0.327 38.198 38.487 0.062 0.000 1.018 180 N HN 0.281 nan 8.380 nan 0.000 0.423 181 M N -0.636 118.833 119.600 -0.218 0.000 2.175 181 M HA -0.002 4.478 4.480 -0.000 0.000 0.264 181 M C 2.114 178.179 176.300 -0.392 0.000 1.063 181 M CA 1.304 56.233 55.300 -0.619 0.000 1.119 181 M CB -0.169 32.048 32.600 -0.638 0.000 1.377 181 M HN 0.304 nan 8.290 nan 0.000 0.415 182 A N 0.300 123.137 122.820 0.028 0.000 1.933 182 A HA -0.033 4.286 4.320 -0.000 0.000 0.218 182 A C 2.311 180.006 177.584 0.186 0.000 1.175 182 A CA 1.858 54.028 52.037 0.223 0.000 0.628 182 A CB -0.763 18.536 19.000 0.499 0.000 0.814 182 A HN 0.488 nan 8.150 nan 0.000 0.444 183 A N -0.726 122.190 122.820 0.160 0.000 1.897 183 A HA 0.088 4.407 4.320 -0.000 0.000 0.215 183 A C 2.071 179.655 177.584 -0.001 0.000 1.181 183 A CA 1.465 53.587 52.037 0.140 0.000 0.620 183 A CB -0.579 18.554 19.000 0.222 0.000 0.821 183 A HN 0.538 nan 8.150 nan 0.000 0.443 184 L N -1.293 119.824 121.223 -0.176 0.000 2.042 184 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 184 L C 1.637 178.471 176.870 -0.060 0.000 1.076 184 L CA 1.670 56.352 54.840 -0.265 0.000 0.749 184 L CB -0.441 41.256 42.059 -0.603 0.000 0.893 184 L HN 0.640 nan 8.230 nan 0.000 0.432 185 W N 0.045 121.378 121.300 0.054 0.000 3.239 185 W HA 0.256 4.916 4.660 -0.000 0.000 0.348 185 W C 0.481 177.030 176.519 0.050 0.000 1.183 185 W CA -0.562 56.811 57.345 0.046 0.000 1.819 185 W CB -0.885 28.604 29.460 0.048 0.000 1.091 185 W HN 0.124 nan 8.180 nan 0.000 0.629 186 K N 0.782 121.317 120.400 0.225 0.000 3.278 186 K HA -0.215 4.105 4.320 -0.000 0.000 0.270 186 K C -0.047 176.652 176.600 0.164 0.000 0.955 186 K CA 0.316 56.703 56.287 0.165 0.000 0.723 186 K CB -2.023 30.544 32.500 0.112 0.000 1.382 186 K HN 0.164 nan 8.250 nan 0.000 0.461 187 L N 1.641 122.982 121.223 0.195 0.000 2.380 187 L HA 0.166 4.506 4.340 -0.000 0.000 0.273 187 L C -1.124 175.802 176.870 0.094 0.000 1.138 187 L CA -1.868 53.063 54.840 0.151 0.000 0.832 187 L CB 0.194 42.357 42.059 0.174 0.000 1.124 187 L HN 0.009 nan 8.230 nan 0.000 0.454 188 P HA 0.016 nan 4.420 nan 0.000 0.226 188 P C -0.513 176.780 177.300 -0.012 0.000 1.783 188 P CA -0.101 63.022 63.100 0.039 0.000 0.980 188 P CB -0.078 31.642 31.700 0.034 0.000 1.967 189 C N 3.675 122.936 119.300 -0.064 0.000 2.322 189 C HA 0.504 4.964 4.460 -0.000 0.000 0.324 189 C C 0.212 175.029 174.990 -0.288 0.000 1.284 189 C CA -0.894 57.969 59.018 -0.260 0.000 1.606 189 C CB -0.398 27.040 27.740 -0.503 0.000 2.251 189 C HN 0.336 nan 8.230 nan 0.000 0.502 190 I N 6.953 127.391 120.570 -0.220 0.000 2.307 190 I HA 0.273 4.442 4.170 -0.000 0.000 0.287 190 I C -0.579 175.475 176.117 -0.106 0.000 1.054 190 I CA -0.062 61.184 61.300 -0.090 0.000 1.218 190 I CB 0.225 38.222 38.000 -0.004 0.000 1.398 190 I HN 0.518 nan 8.210 nan 0.000 0.475 191 F N 6.975 126.999 119.950 0.123 0.000 2.467 191 F HA 0.353 4.880 4.527 -0.000 0.000 0.362 191 F C 0.493 176.365 175.800 0.120 0.000 1.090 191 F CA -0.040 58.084 58.000 0.205 0.000 1.202 191 F CB 0.435 39.631 39.000 0.325 0.000 1.113 191 F HN 0.231 nan 8.300 nan 0.000 0.541 192 I N 3.926 124.610 120.570 0.191 0.000 2.439 192 I HA 0.206 4.375 4.170 -0.000 0.000 0.285 192 I C -0.947 174.877 176.117 -0.488 0.000 1.021 192 I CA -0.593 60.663 61.300 -0.074 0.000 1.091 192 I CB 1.682 39.647 38.000 -0.058 0.000 1.242 192 I HN 0.532 nan 8.210 nan 0.000 0.439 193 C N 6.756 125.722 119.300 -0.557 0.000 2.246 193 C HA 0.308 4.768 4.460 -0.000 0.000 0.329 193 C C 0.447 175.187 174.990 -0.417 0.000 1.221 193 C CA -0.360 58.163 59.018 -0.824 0.000 1.697 193 C CB -0.379 27.016 27.740 -0.576 0.000 2.312 193 C HN 0.722 nan 8.230 nan 0.000 0.509 194 E N 4.186 124.164 120.200 -0.370 0.000 1.996 194 E HA 0.069 4.419 4.350 -0.000 0.000 0.280 194 E C -0.348 176.113 176.600 -0.231 0.000 1.092 194 E CA 0.058 56.331 56.400 -0.213 0.000 0.862 194 E CB 0.383 29.999 29.700 -0.140 0.000 1.066 194 E HN 0.605 nan 8.360 nan 0.000 0.396 195 N N 3.338 121.915 118.700 -0.205 0.000 2.500 195 N HA 0.020 4.760 4.740 -0.000 0.000 0.236 195 N C -0.419 175.024 175.510 -0.112 0.000 1.022 195 N CA -0.490 52.427 53.050 -0.221 0.000 0.935 195 N CB 0.270 38.637 38.487 -0.200 0.000 1.147 195 N HN 0.300 nan 8.380 nan 0.000 0.512 196 N N 2.820 121.457 118.700 -0.106 0.000 2.273 196 N HA 0.170 4.910 4.740 -0.000 0.000 0.231 196 N C 0.014 175.481 175.510 -0.072 0.000 1.134 196 N CA -0.339 52.670 53.050 -0.067 0.000 0.856 196 N CB 0.115 38.553 38.487 -0.081 0.000 1.068 196 N HN 0.556 nan 8.380 nan 0.000 0.510 197 R N -2.478 117.945 120.500 -0.128 0.000 3.870 197 R HA -0.239 4.101 4.340 -0.000 0.000 0.463 197 R C -0.979 174.963 176.300 -0.597 0.000 0.790 197 R CA 1.660 57.563 56.100 -0.329 0.000 1.576 197 R CB -1.827 28.242 30.300 -0.385 0.000 2.233 197 R HN 0.382 nan 8.270 nan 0.000 0.463 198 Y N -0.550 119.723 120.300 -0.046 0.000 2.477 198 Y HA 0.575 5.124 4.550 -0.000 0.000 0.347 198 Y C 0.744 176.593 175.900 -0.085 0.000 0.981 198 Y CA -0.677 57.390 58.100 -0.055 0.000 1.033 198 Y CB 2.207 40.646 38.460 -0.035 0.000 1.245 198 Y HN 0.084 nan 8.280 nan 0.000 0.455 199 G N 3.118 111.931 108.800 0.022 0.000 2.800 199 G HA2 0.477 4.437 3.960 -0.000 0.000 0.340 199 G HA3 0.477 4.437 3.960 -0.000 0.000 0.340 199 G C 0.137 174.929 174.900 -0.179 0.000 1.089 199 G CA -0.128 44.945 45.100 -0.046 0.000 1.144 199 G HN 0.886 nan 8.290 nan 0.000 0.461 200 M N 1.458 120.887 119.600 -0.284 0.000 7.319 200 M HA -0.250 4.230 4.480 -0.000 0.000 0.277 200 M C 1.623 177.611 176.300 -0.520 0.000 0.480 200 M CA 2.623 57.572 55.300 -0.585 0.000 1.311 200 M CB -0.986 31.214 32.600 -0.666 0.000 0.421 200 M HN 0.627 nan 8.290 nan 0.000 0.396 201 G N -0.232 108.239 108.800 -0.549 0.000 3.192 201 G HA2 0.357 4.316 3.960 -0.000 0.000 0.239 201 G HA3 0.357 4.316 3.960 -0.000 0.000 0.239 201 G C -0.211 174.390 174.900 -0.499 0.000 1.084 201 G CA 0.683 45.231 45.100 -0.919 0.000 0.784 201 G HN 0.533 nan 8.290 nan 0.000 0.540 202 T N 2.078 116.495 114.554 -0.229 0.000 2.753 202 T HA 0.452 4.802 4.350 -0.000 0.000 0.297 202 T C 0.652 175.370 174.700 0.030 0.000 0.981 202 T CA -0.363 61.703 62.100 -0.056 0.000 0.956 202 T CB 1.301 70.140 68.868 -0.048 0.000 0.936 202 T HN 0.314 nan 8.240 nan 0.000 0.463 203 S N 2.353 118.115 115.700 0.104 0.000 2.569 203 S HA 0.042 4.512 4.470 -0.000 0.000 0.274 203 S C 2.007 176.578 174.600 -0.047 0.000 1.353 203 S CA -0.346 57.837 58.200 -0.029 0.000 1.023 203 S CB 0.398 63.606 63.200 0.014 0.000 0.876 203 S HN 0.650 nan 8.310 nan 0.000 0.540 204 V N -0.725 119.132 119.914 -0.094 0.000 2.392 204 V HA -0.146 3.974 4.120 -0.000 0.000 0.249 204 V C 2.099 178.218 176.094 0.041 0.000 1.059 204 V CA 2.007 64.333 62.300 0.044 0.000 1.051 204 V CB -1.536 30.367 31.823 0.134 0.000 0.658 204 V HN 0.824 nan 8.190 nan 0.000 0.455 205 E N 0.727 120.930 120.200 0.006 0.000 2.153 205 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 205 E C 2.363 178.970 176.600 0.012 0.000 0.988 205 E CA 1.331 57.735 56.400 0.007 0.000 0.811 205 E CB -0.375 29.330 29.700 0.008 0.000 0.746 205 E HN 0.616 nan 8.360 nan 0.000 0.466 206 R N -0.604 119.907 120.500 0.019 0.000 2.276 206 R HA 0.256 4.596 4.340 -0.000 0.000 0.196 206 R C 1.552 177.863 176.300 0.018 0.000 0.961 206 R CA 0.775 56.887 56.100 0.020 0.000 1.024 206 R CB 0.374 30.692 30.300 0.029 0.000 0.940 206 R HN 0.129 nan 8.270 nan 0.000 0.480 207 A N 0.564 123.400 122.820 0.027 0.000 2.108 207 A HA 0.416 4.736 4.320 -0.000 0.000 0.206 207 A C 0.714 178.323 177.584 0.043 0.000 1.212 207 A CA 0.261 52.319 52.037 0.035 0.000 0.843 207 A CB 0.594 19.622 19.000 0.047 0.000 0.902 207 A HN 0.174 nan 8.150 nan 0.000 0.477 208 A N -0.605 122.241 122.820 0.042 0.000 2.330 208 A HA 0.671 4.991 4.320 -0.000 0.000 0.313 208 A C 1.012 178.572 177.584 -0.040 0.000 1.124 208 A CA 0.146 52.189 52.037 0.010 0.000 0.774 208 A CB 0.950 19.955 19.000 0.009 0.000 1.198 208 A HN 0.983 nan 8.150 nan 0.000 0.465 209 A N 1.801 124.592 122.820 -0.049 0.000 1.940 209 A HA 0.122 4.442 4.320 -0.000 0.000 0.219 209 A C 1.415 178.949 177.584 -0.084 0.000 1.176 209 A CA 2.044 54.047 52.037 -0.058 0.000 0.631 209 A CB -0.232 18.733 19.000 -0.059 0.000 0.814 209 A HN 1.423 nan 8.150 nan 0.000 0.446 210 S N -1.122 114.503 115.700 -0.125 0.000 2.519 210 S HA 0.406 4.876 4.470 -0.000 0.000 0.309 210 S C 0.607 175.021 174.600 -0.310 0.000 1.100 210 S CA 0.139 58.233 58.200 -0.176 0.000 1.059 210 S CB 1.271 64.365 63.200 -0.176 0.000 1.008 210 S HN 0.526 nan 8.310 nan 0.000 0.478 211 T N 0.339 114.717 114.554 -0.295 0.000 3.163 211 T HA 0.249 4.598 4.350 -0.000 0.000 0.252 211 T C -0.273 174.141 174.700 -0.476 0.000 1.056 211 T CA -0.245 61.585 62.100 -0.451 0.000 0.947 211 T CB -0.272 68.518 68.868 -0.130 0.000 1.016 211 T HN 0.486 nan 8.240 nan 0.000 0.554 212 D N 1.854 122.042 120.400 -0.352 0.000 2.558 212 D HA 0.211 4.851 4.640 -0.000 0.000 0.221 212 D C 0.256 176.411 176.300 -0.243 0.000 1.143 212 D CA -0.321 53.582 54.000 -0.162 0.000 1.010 212 D CB 0.118 40.802 40.800 -0.194 0.000 1.068 212 D HN 0.385 nan 8.370 nan 0.000 0.511 213 Y N 0.139 120.480 120.300 0.068 0.000 2.207 213 Y HA -0.293 4.257 4.550 -0.000 0.000 0.287 213 Y C 2.257 178.172 175.900 0.024 0.000 1.156 213 Y CA 1.011 59.141 58.100 0.051 0.000 1.182 213 Y CB -0.718 37.782 38.460 0.067 0.000 0.979 213 Y HN 0.486 nan 8.280 nan 0.000 0.521 214 Y N -0.340 119.977 120.300 0.027 0.000 2.639 214 Y HA -0.000 4.549 4.550 -0.000 0.000 0.297 214 Y C 1.329 177.112 175.900 -0.194 0.000 1.151 214 Y CA 0.656 58.727 58.100 -0.048 0.000 1.335 214 Y CB -0.494 37.949 38.460 -0.029 0.000 0.994 214 Y HN -0.043 nan 8.280 nan 0.000 0.548 215 K N -0.130 119.812 120.400 -0.763 0.000 2.373 215 K HA 0.178 4.498 4.320 -0.000 0.000 0.200 215 K C 1.509 177.731 176.600 -0.631 0.000 1.054 215 K CA -0.284 55.369 56.287 -1.057 0.000 1.065 215 K CB 0.280 31.988 32.500 -1.320 0.000 0.886 215 K HN 0.091 nan 8.250 nan 0.000 0.546 216 R N 0.610 120.893 120.500 -0.361 0.000 2.200 216 R HA -0.065 4.275 4.340 -0.000 0.000 0.234 216 R C 1.952 178.085 176.300 -0.279 0.000 1.127 216 R CA 1.142 57.148 56.100 -0.157 0.000 0.989 216 R CB -0.715 29.625 30.300 0.068 0.000 0.869 216 R HN 0.286 nan 8.270 nan 0.000 0.459 217 G N 0.722 109.128 108.800 -0.658 0.000 2.559 217 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 217 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 217 G C 0.491 174.848 174.900 -0.905 0.000 1.126 217 G CA 0.867 45.256 45.100 -1.184 0.000 0.778 217 G HN 0.345 nan 8.290 nan 0.000 0.543 218 D N 0.259 120.360 120.400 -0.498 0.000 4.543 218 D HA -0.332 4.308 4.640 -0.000 0.000 0.195 218 D C 1.528 177.732 176.300 -0.160 0.000 0.625 218 D CA 2.506 56.336 54.000 -0.284 0.000 1.383 218 D CB -1.703 38.922 40.800 -0.291 0.000 0.867 218 D HN 0.577 nan 8.370 nan 0.000 0.458 219 F N 0.481 120.440 119.950 0.014 0.000 2.502 219 F HA 0.372 4.899 4.527 -0.000 0.000 0.298 219 F C 1.270 177.060 175.800 -0.015 0.000 1.111 219 F CA -0.074 57.925 58.000 -0.002 0.000 1.445 219 F CB -0.532 38.465 39.000 -0.005 0.000 1.081 219 F HN 0.079 nan 8.300 nan 0.000 0.558 220 I N 4.390 124.841 120.570 -0.199 0.000 2.371 220 I HA 0.199 4.369 4.170 -0.000 0.000 0.290 220 I C -1.888 174.218 176.117 -0.019 0.000 1.028 220 I CA -2.203 59.065 61.300 -0.054 0.000 1.345 220 I CB 0.975 38.846 38.000 -0.215 0.000 1.407 220 I HN -0.167 nan 8.210 nan 0.000 0.501 221 P HA 0.219 nan 4.420 nan 0.000 0.272 221 P C -0.327 177.008 177.300 0.059 0.000 1.230 221 P CA -0.002 63.109 63.100 0.018 0.000 0.788 221 P CB 1.204 32.891 31.700 -0.021 0.000 0.949 222 G N 0.539 109.432 108.800 0.154 0.000 2.649 222 G HA2 0.670 4.630 3.960 -0.000 0.000 0.290 222 G HA3 0.670 4.630 3.960 -0.000 0.000 0.290 222 G C -1.497 173.565 174.900 0.271 0.000 1.426 222 G CA -0.930 44.280 45.100 0.184 0.000 0.794 222 G HN 0.675 nan 8.290 nan 0.000 0.483 223 L N -2.209 119.139 121.223 0.208 0.000 2.466 223 L HA 0.886 5.226 4.340 -0.000 0.000 0.258 223 L C -0.843 175.955 176.870 -0.120 0.000 0.973 223 L CA -1.255 53.613 54.840 0.046 0.000 0.826 223 L CB 2.531 44.568 42.059 -0.038 0.000 1.372 223 L HN 0.613 nan 8.230 nan 0.000 0.409 224 R N 1.753 121.999 120.500 -0.422 0.000 2.338 224 R HA 0.804 5.144 4.340 -0.000 0.000 0.317 224 R C -1.478 174.674 176.300 -0.247 0.000 0.968 224 R CA -0.448 55.394 56.100 -0.431 0.000 0.849 224 R CB 1.882 31.700 30.300 -0.805 0.000 1.128 224 R HN 0.664 nan 8.270 nan 0.000 0.448 225 V N 2.681 122.505 119.914 -0.151 0.000 2.815 225 V HA 0.196 4.316 4.120 -0.000 0.000 0.314 225 V C -0.448 175.597 176.094 -0.082 0.000 1.064 225 V CA -0.923 61.313 62.300 -0.107 0.000 0.952 225 V CB 1.881 33.659 31.823 -0.074 0.000 1.020 225 V HN 0.739 nan 8.190 nan 0.000 0.439 226 D N 2.412 122.771 120.400 -0.069 0.000 2.344 226 D HA 0.201 4.841 4.640 -0.000 0.000 0.253 226 D C 1.081 177.355 176.300 -0.045 0.000 1.255 226 D CA 0.168 54.138 54.000 -0.050 0.000 0.894 226 D CB 1.373 42.147 40.800 -0.043 0.000 1.067 226 D HN 0.712 nan 8.370 nan 0.000 0.492 227 G N 3.424 112.202 108.800 -0.038 0.000 3.026 227 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.208 227 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.208 227 G C 1.053 175.929 174.900 -0.040 0.000 1.169 227 G CA 0.016 45.093 45.100 -0.039 0.000 0.788 227 G HN 0.441 nan 8.290 nan 0.000 0.533 228 M N 0.055 119.636 119.600 -0.032 0.000 2.367 228 M HA 0.215 4.695 4.480 -0.000 0.000 0.256 228 M C -0.149 176.130 176.300 -0.036 0.000 1.091 228 M CA 0.046 55.329 55.300 -0.029 0.000 1.049 228 M CB 0.384 32.978 32.600 -0.009 0.000 1.406 228 M HN 0.013 nan 8.290 nan 0.000 0.498 229 D N 1.536 121.910 120.400 -0.043 0.000 2.427 229 D HA 0.191 4.831 4.640 -0.000 0.000 0.226 229 D C 0.860 177.117 176.300 -0.071 0.000 1.076 229 D CA -0.094 53.876 54.000 -0.050 0.000 0.849 229 D CB 1.539 42.314 40.800 -0.042 0.000 1.052 229 D HN 0.183 nan 8.370 nan 0.000 0.515 230 I N 3.907 124.424 120.570 -0.089 0.000 2.335 230 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 230 I C 1.668 177.698 176.117 -0.144 0.000 1.129 230 I CA 1.014 62.234 61.300 -0.133 0.000 1.402 230 I CB 0.342 38.246 38.000 -0.160 0.000 1.069 230 I HN 0.473 nan 8.210 nan 0.000 0.424 231 L N -0.573 120.585 121.223 -0.109 0.000 2.156 231 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 231 L C 2.636 179.476 176.870 -0.051 0.000 1.095 231 L CA 0.759 55.552 54.840 -0.079 0.000 0.770 231 L CB -0.696 41.322 42.059 -0.069 0.000 0.914 231 L HN 0.385 nan 8.230 nan 0.000 0.439 232 C N -0.820 118.449 119.300 -0.051 0.000 2.446 232 C HA -0.096 4.364 4.460 -0.000 0.000 0.277 232 C C 2.834 177.797 174.990 -0.046 0.000 1.275 232 C CA 0.356 59.348 59.018 -0.043 0.000 1.727 232 C CB -0.335 27.377 27.740 -0.046 0.000 2.010 232 C HN 0.320 nan 8.230 nan 0.000 0.486 233 V N 0.863 120.742 119.914 -0.058 0.000 2.307 233 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 233 V C 2.649 178.717 176.094 -0.043 0.000 1.045 233 V CA 2.057 64.327 62.300 -0.051 0.000 1.024 233 V CB -0.762 31.021 31.823 -0.066 0.000 0.651 233 V HN 0.499 nan 8.190 nan 0.000 0.449 234 R N -0.010 120.444 120.500 -0.076 0.000 2.083 234 R HA -0.242 4.098 4.340 -0.000 0.000 0.237 234 R C 2.339 178.640 176.300 0.002 0.000 1.137 234 R CA 2.130 58.192 56.100 -0.065 0.000 0.951 234 R CB -0.186 30.042 30.300 -0.120 0.000 0.851 234 R HN 0.499 nan 8.270 nan 0.000 0.434 235 E N 0.085 120.291 120.200 0.009 0.000 2.072 235 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 235 E C 1.649 178.292 176.600 0.072 0.000 0.985 235 E CA 1.545 57.972 56.400 0.044 0.000 0.801 235 E CB -0.131 29.585 29.700 0.027 0.000 0.750 235 E HN 0.453 nan 8.360 nan 0.000 0.452 236 A N -0.616 122.226 122.820 0.037 0.000 1.969 236 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 236 A C 2.355 180.027 177.584 0.147 0.000 1.169 236 A CA 1.873 53.946 52.037 0.060 0.000 0.635 236 A CB -0.773 18.226 19.000 -0.002 0.000 0.810 236 A HN 0.314 nan 8.150 nan 0.000 0.445 237 T N -0.421 114.190 114.554 0.094 0.000 2.812 237 T HA -0.093 4.257 4.350 -0.000 0.000 0.264 237 T C 2.064 176.832 174.700 0.113 0.000 1.042 237 T CA 1.414 63.569 62.100 0.092 0.000 1.140 237 T CB -0.193 68.705 68.868 0.051 0.000 0.870 237 T HN 0.506 nan 8.240 nan 0.000 0.445 238 R N 0.026 120.595 120.500 0.116 0.000 2.096 238 R HA -0.017 4.323 4.340 -0.000 0.000 0.235 238 R C 2.188 178.579 176.300 0.152 0.000 1.127 238 R CA 1.325 57.494 56.100 0.115 0.000 0.968 238 R CB -0.466 29.899 30.300 0.108 0.000 0.861 238 R HN 0.401 nan 8.270 nan 0.000 0.440 239 F N 1.217 121.196 119.950 0.049 0.000 2.113 239 F HA -0.134 4.393 4.527 -0.000 0.000 0.297 239 F C 2.239 178.095 175.800 0.092 0.000 1.103 239 F CA 1.445 59.485 58.000 0.065 0.000 1.248 239 F CB -0.309 38.717 39.000 0.044 0.000 0.999 239 F HN -0.032 nan 8.300 nan 0.000 0.475 240 A N 0.601 123.532 122.820 0.186 0.000 1.902 240 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 240 A C 2.401 180.011 177.584 0.044 0.000 1.181 240 A CA 1.763 53.841 52.037 0.069 0.000 0.623 240 A CB -1.592 17.487 19.000 0.132 0.000 0.818 240 A HN 0.542 nan 8.150 nan 0.000 0.443 241 A N -0.093 122.761 122.820 0.056 0.000 1.877 241 A HA 0.156 4.476 4.320 -0.000 0.000 0.216 241 A C 2.516 180.115 177.584 0.026 0.000 1.186 241 A CA 2.127 54.194 52.037 0.050 0.000 0.620 241 A CB -1.063 17.969 19.000 0.053 0.000 0.822 241 A HN 1.082 nan 8.150 nan 0.000 0.443 242 A N -1.562 121.255 122.820 -0.005 0.000 1.933 242 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 242 A C 2.125 179.668 177.584 -0.069 0.000 1.175 242 A CA 1.702 53.716 52.037 -0.037 0.000 0.628 242 A CB -0.819 18.153 19.000 -0.047 0.000 0.814 242 A HN 0.747 nan 8.150 nan 0.000 0.444 243 Y N 0.097 120.238 120.300 -0.266 0.000 2.114 243 Y HA -0.302 4.248 4.550 -0.000 0.000 0.284 243 Y C 2.587 178.415 175.900 -0.119 0.000 1.143 243 Y CA 1.901 59.845 58.100 -0.261 0.000 1.135 243 Y CB -0.698 37.536 38.460 -0.376 0.000 0.980 243 Y HN 0.370 nan 8.280 nan 0.000 0.499 244 C N 0.516 119.894 119.300 0.130 0.000 2.440 244 C HA -0.087 4.373 4.460 -0.000 0.000 0.278 244 C C 2.639 177.622 174.990 -0.012 0.000 1.295 244 C CA 0.962 60.023 59.018 0.071 0.000 1.738 244 C CB -1.180 26.625 27.740 0.107 0.000 1.987 244 C HN 0.505 nan 8.230 nan 0.000 0.492 245 R N 1.416 121.908 120.500 -0.013 0.000 2.189 245 R HA -0.093 4.247 4.340 -0.000 0.000 0.223 245 R C 2.181 178.451 176.300 -0.050 0.000 1.092 245 R CA 1.597 57.686 56.100 -0.018 0.000 0.989 245 R CB -0.301 29.997 30.300 -0.004 0.000 0.876 245 R HN 0.697 nan 8.270 nan 0.000 0.457 246 S N -0.908 114.732 115.700 -0.099 0.000 2.607 246 S HA 0.062 4.532 4.470 -0.000 0.000 0.224 246 S C 1.326 175.848 174.600 -0.130 0.000 0.969 246 S CA 0.504 58.632 58.200 -0.121 0.000 0.927 246 S CB 0.522 63.619 63.200 -0.173 0.000 0.772 246 S HN 0.469 nan 8.310 nan 0.000 0.533 247 G N 1.429 110.156 108.800 -0.122 0.000 2.132 247 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.234 247 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.234 247 G C 0.549 175.369 174.900 -0.133 0.000 0.989 247 G CA 0.323 45.367 45.100 -0.093 0.000 0.676 247 G HN 0.541 nan 8.290 nan 0.000 0.522 248 K N 0.308 120.542 120.400 -0.277 0.000 2.487 248 K HA 0.406 4.726 4.320 -0.000 0.000 0.192 248 K C 1.639 178.166 176.600 -0.122 0.000 1.027 248 K CA 0.625 56.695 56.287 -0.362 0.000 1.054 248 K CB 0.195 32.111 32.500 -0.974 0.000 0.824 248 K HN 1.466 nan 8.250 nan 0.000 0.510 249 G N 2.130 110.929 108.800 -0.002 0.000 2.587 249 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.212 249 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.212 249 G C -2.913 172.153 174.900 0.277 0.000 1.327 249 G CA -0.927 44.262 45.100 0.149 0.000 0.898 249 G HN -0.035 nan 8.290 nan 0.000 0.551 250 P HA 0.586 nan 4.420 nan 0.000 0.272 250 P C -0.381 177.091 177.300 0.287 0.000 1.230 250 P CA 0.023 63.297 63.100 0.290 0.000 0.788 250 P CB 1.557 33.506 31.700 0.414 0.000 0.949 251 I N 0.633 121.328 120.570 0.208 0.000 2.775 251 I HA 0.346 4.516 4.170 -0.000 0.000 0.295 251 I C -1.591 174.628 176.117 0.170 0.000 1.287 251 I CA -1.331 60.004 61.300 0.058 0.000 1.029 251 I CB 2.170 40.036 38.000 -0.224 0.000 1.282 251 I HN 0.202 nan 8.210 nan 0.000 0.426 252 L N 7.364 128.661 121.223 0.124 0.000 2.317 252 L HA 0.612 4.952 4.340 -0.000 0.000 0.281 252 L C -0.904 176.041 176.870 0.125 0.000 1.024 252 L CA -0.586 54.351 54.840 0.162 0.000 0.810 252 L CB 1.556 43.641 42.059 0.042 0.000 1.240 252 L HN 0.703 nan 8.230 nan 0.000 0.427 253 M N 5.114 124.784 119.600 0.116 0.000 2.197 253 M HA 0.330 4.810 4.480 -0.000 0.000 0.301 253 M C -1.118 175.200 176.300 0.029 0.000 0.987 253 M CA -0.445 54.896 55.300 0.069 0.000 0.921 253 M CB 1.664 34.297 32.600 0.055 0.000 1.569 253 M HN 0.541 nan 8.290 nan 0.000 0.431 254 E N 4.642 124.858 120.200 0.028 0.000 2.134 254 E HA 0.354 4.704 4.350 -0.000 0.000 0.278 254 E C -1.754 174.817 176.600 -0.047 0.000 0.959 254 E CA -0.723 55.676 56.400 -0.002 0.000 0.783 254 E CB 1.076 30.828 29.700 0.088 0.000 1.095 254 E HN 0.595 nan 8.360 nan 0.000 0.399 255 L N 4.698 125.881 121.223 -0.068 0.000 2.265 255 L HA 0.226 4.566 4.340 -0.000 0.000 0.289 255 L C -0.123 176.713 176.870 -0.056 0.000 1.033 255 L CA -0.012 54.793 54.840 -0.059 0.000 0.814 255 L CB 1.351 43.380 42.059 -0.050 0.000 1.203 255 L HN 0.569 nan 8.230 nan 0.000 0.423 256 Q N 2.369 122.145 119.800 -0.040 0.000 2.361 256 Q HA 0.400 4.740 4.340 -0.000 0.000 0.250 256 Q C 0.119 176.120 176.000 0.002 0.000 1.023 256 Q CA -0.023 55.770 55.803 -0.015 0.000 0.915 256 Q CB 1.488 30.221 28.738 -0.008 0.000 1.238 256 Q HN 0.687 nan 8.270 nan 0.000 0.451 257 T N 1.477 116.040 114.554 0.016 0.000 2.551 257 T HA 0.605 4.955 4.350 -0.000 0.000 0.249 257 T C -2.074 172.713 174.700 0.144 0.000 0.851 257 T CA -0.395 61.728 62.100 0.040 0.000 1.149 257 T CB 0.955 69.813 68.868 -0.016 0.000 1.456 257 T HN 0.513 nan 8.240 nan 0.000 0.514 258 Y N 0.495 120.757 120.300 -0.063 0.000 2.573 258 Y HA 0.489 5.039 4.550 -0.000 0.000 0.328 258 Y C -1.374 174.452 175.900 -0.124 0.000 1.170 258 Y CA -0.929 57.156 58.100 -0.026 0.000 1.078 258 Y CB 1.126 39.597 38.460 0.018 0.000 1.341 258 Y HN 0.784 nan 8.280 nan 0.000 0.459 259 R N 4.462 124.816 120.500 -0.243 0.000 2.343 259 R HA 0.388 4.728 4.340 -0.000 0.000 0.320 259 R C -0.685 175.658 176.300 0.072 0.000 0.956 259 R CA -0.608 55.422 56.100 -0.117 0.000 0.836 259 R CB 0.765 31.030 30.300 -0.058 0.000 1.151 259 R HN 0.853 nan 8.270 nan 0.000 0.450 260 Y N 0.832 121.257 120.300 0.208 0.000 2.242 260 Y HA -0.125 4.425 4.550 -0.000 0.000 0.291 260 Y C 0.644 176.580 175.900 0.060 0.000 1.137 260 Y CA 0.440 58.648 58.100 0.179 0.000 1.181 260 Y CB -0.000 38.544 38.460 0.140 0.000 0.989 260 Y HN 0.622 nan 8.280 nan 0.000 0.527 261 H N -0.789 118.383 119.070 0.170 0.000 2.534 261 H HA 0.283 4.838 4.556 -0.000 0.000 0.364 261 H C 0.756 176.114 175.328 0.051 0.000 1.328 261 H CA 0.025 56.120 56.048 0.079 0.000 1.415 261 H CB 0.303 30.088 29.762 0.038 0.000 1.573 261 H HN 0.160 nan 8.280 nan 0.000 0.601 262 G N -1.165 107.731 108.800 0.160 0.000 2.611 262 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.273 262 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.273 262 G C 0.706 175.720 174.900 0.190 0.000 1.305 262 G CA 0.066 45.260 45.100 0.155 0.000 1.010 262 G HN 0.867 nan 8.290 nan 0.000 0.509 263 H N -0.396 118.757 119.070 0.138 0.000 2.353 263 H HA -0.053 4.503 4.556 -0.000 0.000 0.298 263 H C 0.708 176.102 175.328 0.110 0.000 1.103 263 H CA 2.191 58.315 56.048 0.127 0.000 1.293 263 H CB 0.160 29.975 29.762 0.089 0.000 1.372 263 H HN 0.638 nan 8.280 nan 0.000 0.501 264 E N -3.241 116.904 120.200 -0.092 0.000 2.439 264 E HA 0.194 4.544 4.350 -0.000 0.000 0.279 264 E C 0.489 176.966 176.600 -0.205 0.000 1.077 264 E CA -0.571 55.645 56.400 -0.307 0.000 0.849 264 E CB 0.198 29.560 29.700 -0.564 0.000 1.408 264 E HN -0.163 nan 8.360 nan 0.000 0.457 265 M N 0.544 119.918 119.600 -0.377 0.000 2.146 265 M HA -0.175 4.304 4.480 -0.000 0.000 0.256 265 M C 1.731 177.909 176.300 -0.203 0.000 1.075 265 M CA 2.539 57.584 55.300 -0.424 0.000 1.082 265 M CB -1.772 30.126 32.600 -1.169 0.000 1.355 265 M HN 0.751 nan 8.290 nan 0.000 0.402 266 S N -1.282 114.335 115.700 -0.137 0.000 2.603 266 S HA -0.015 4.455 4.470 -0.000 0.000 0.220 266 S C 0.399 175.009 174.600 0.015 0.000 0.967 266 S CA 0.139 58.321 58.200 -0.031 0.000 0.920 266 S CB -0.349 62.843 63.200 -0.014 0.000 0.773 266 S HN 0.415 nan 8.310 nan 0.000 0.529 267 D N 2.206 122.624 120.400 0.030 0.000 2.441 267 D HA 0.369 5.008 4.640 -0.000 0.000 0.231 267 D C -1.349 174.989 176.300 0.063 0.000 1.073 267 D CA -2.415 51.637 54.000 0.086 0.000 0.850 267 D CB 1.734 42.636 40.800 0.170 0.000 1.062 267 D HN -0.028 nan 8.370 nan 0.000 0.524 268 P HA 0.011 nan 4.420 nan 0.000 0.221 268 P C 0.865 178.133 177.300 -0.053 0.000 1.145 268 P CA 1.077 64.170 63.100 -0.012 0.000 0.795 268 P CB 0.095 31.782 31.700 -0.022 0.000 0.775 269 G N -0.342 108.429 108.800 -0.048 0.000 2.198 269 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.257 269 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.257 269 G C 0.411 174.983 174.900 -0.547 0.000 1.042 269 G CA 0.064 45.012 45.100 -0.252 0.000 0.791 269 G HN 0.501 nan 8.290 nan 0.000 0.502 270 V N 0.085 119.751 119.914 -0.412 0.000 3.337 270 V HA 0.329 4.449 4.120 -0.000 0.000 0.307 270 V C 1.918 177.846 176.094 -0.275 0.000 1.505 270 V CA 1.668 63.759 62.300 -0.348 0.000 1.072 270 V CB 0.418 32.133 31.823 -0.181 0.000 0.929 270 V HN 1.003 nan 8.190 nan 0.000 0.455 271 S N 0.024 115.573 115.700 -0.251 0.000 2.478 271 S HA -0.031 4.439 4.470 -0.000 0.000 0.222 271 S C 1.440 176.053 174.600 0.021 0.000 1.008 271 S CA 1.115 59.287 58.200 -0.047 0.000 0.928 271 S CB -0.302 62.946 63.200 0.078 0.000 0.781 271 S HN 0.842 nan 8.310 nan 0.000 0.518 272 Y N 1.588 121.865 120.300 -0.037 0.000 2.500 272 Y HA 0.556 5.106 4.550 -0.000 0.000 0.246 272 Y C 0.265 176.160 175.900 -0.009 0.000 1.146 272 Y CA -1.289 56.805 58.100 -0.010 0.000 1.230 272 Y CB 0.027 38.481 38.460 -0.008 0.000 1.214 272 Y HN 0.335 nan 8.280 nan 0.000 0.526 273 R N -0.499 119.806 120.500 -0.326 0.000 2.663 273 R HA 0.534 4.873 4.340 -0.000 0.000 0.267 273 R C -1.100 175.105 176.300 -0.159 0.000 1.038 273 R CA -0.446 55.550 56.100 -0.173 0.000 0.886 273 R CB 0.922 31.041 30.300 -0.302 0.000 1.249 273 R HN 0.103 nan 8.270 nan 0.000 0.463 274 T N -0.926 113.601 114.554 -0.044 0.000 2.913 274 T HA 0.308 4.658 4.350 -0.000 0.000 0.287 274 T C 0.918 175.594 174.700 -0.041 0.000 1.008 274 T CA -0.937 61.139 62.100 -0.042 0.000 1.067 274 T CB 1.606 70.470 68.868 -0.006 0.000 0.996 274 T HN 0.677 nan 8.240 nan 0.000 0.513 275 R N 0.750 121.219 120.500 -0.053 0.000 2.120 275 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 275 R C 2.505 178.783 176.300 -0.037 0.000 1.123 275 R CA 1.835 57.904 56.100 -0.052 0.000 0.975 275 R CB -0.262 30.002 30.300 -0.059 0.000 0.866 275 R HN 0.940 nan 8.270 nan 0.000 0.446 276 E N 0.936 121.119 120.200 -0.028 0.000 2.077 276 E HA -0.252 4.097 4.350 -0.000 0.000 0.193 276 E C 1.832 178.418 176.600 -0.023 0.000 0.989 276 E CA 1.263 57.647 56.400 -0.027 0.000 0.800 276 E CB -0.268 29.422 29.700 -0.017 0.000 0.746 276 E HN 0.406 nan 8.360 nan 0.000 0.452 277 E N 1.232 121.434 120.200 0.003 0.000 2.058 277 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 277 E C 2.212 178.787 176.600 -0.041 0.000 0.997 277 E CA 1.535 57.944 56.400 0.016 0.000 0.801 277 E CB -0.135 29.630 29.700 0.108 0.000 0.746 277 E HN 0.417 nan 8.360 nan 0.000 0.450 278 I N 0.696 121.278 120.570 0.021 0.000 2.179 278 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 278 I C 2.790 178.853 176.117 -0.091 0.000 1.088 278 I CA 1.303 62.622 61.300 0.032 0.000 1.357 278 I CB -0.384 37.681 38.000 0.110 0.000 1.051 278 I HN 0.218 nan 8.210 nan 0.000 0.409 279 Q N 1.304 121.049 119.800 -0.092 0.000 2.084 279 Q HA -0.264 4.076 4.340 -0.000 0.000 0.202 279 Q C 2.012 177.946 176.000 -0.110 0.000 0.978 279 Q CA 1.880 57.611 55.803 -0.119 0.000 0.844 279 Q CB -0.286 28.397 28.738 -0.091 0.000 0.898 279 Q HN 0.481 nan 8.270 nan 0.000 0.426 280 E N -1.055 119.088 120.200 -0.094 0.000 2.077 280 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 280 E C 1.779 178.318 176.600 -0.102 0.000 0.989 280 E CA 1.485 57.836 56.400 -0.083 0.000 0.800 280 E CB 0.086 29.746 29.700 -0.066 0.000 0.746 280 E HN 0.303 nan 8.360 nan 0.000 0.452 281 V N 1.280 121.094 119.914 -0.166 0.000 2.295 281 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 281 V C 2.657 178.726 176.094 -0.042 0.000 1.049 281 V CA 2.134 64.326 62.300 -0.179 0.000 1.024 281 V CB -0.672 30.860 31.823 -0.485 0.000 0.648 281 V HN 0.288 nan 8.190 nan 0.000 0.447 282 R N 0.087 120.557 120.500 -0.051 0.000 2.073 282 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 282 R C 2.651 178.920 176.300 -0.051 0.000 1.134 282 R CA 1.948 58.003 56.100 -0.075 0.000 0.952 282 R CB -0.536 29.530 30.300 -0.390 0.000 0.850 282 R HN 0.483 nan 8.270 nan 0.000 0.433 283 S N -0.060 115.596 115.700 -0.073 0.000 2.383 283 S HA -0.129 4.341 4.470 -0.000 0.000 0.229 283 S C 1.432 176.017 174.600 -0.025 0.000 1.030 283 S CA 1.612 59.782 58.200 -0.049 0.000 1.002 283 S CB 0.058 63.226 63.200 -0.053 0.000 0.829 283 S HN 0.444 nan 8.310 nan 0.000 0.467 284 K N -0.440 119.945 120.400 -0.024 0.000 2.370 284 K HA 0.308 4.627 4.320 -0.000 0.000 0.194 284 K C 0.938 177.538 176.600 -0.001 0.000 1.070 284 K CA 0.430 56.709 56.287 -0.013 0.000 0.998 284 K CB 0.528 33.016 32.500 -0.021 0.000 0.911 284 K HN 0.153 nan 8.250 nan 0.000 0.533 285 S N 0.810 116.516 115.700 0.009 0.000 2.900 285 S HA 0.040 4.510 4.470 -0.000 0.000 0.253 285 S C -0.619 174.013 174.600 0.053 0.000 1.029 285 S CA -0.531 57.681 58.200 0.020 0.000 1.096 285 S CB 0.318 63.521 63.200 0.004 0.000 1.067 285 S HN 0.231 nan 8.310 nan 0.000 0.610 286 D N 3.890 124.342 120.400 0.087 0.000 2.487 286 D HA 0.050 4.690 4.640 -0.000 0.000 0.243 286 D C -0.895 175.445 176.300 0.066 0.000 1.154 286 D CA -1.222 52.858 54.000 0.134 0.000 0.876 286 D CB 1.051 41.935 40.800 0.139 0.000 1.161 286 D HN 0.048 nan 8.370 nan 0.000 0.478 287 P HA -0.191 nan 4.420 nan 0.000 0.216 287 P C 1.474 178.777 177.300 0.006 0.000 1.150 287 P CA 1.239 64.338 63.100 -0.001 0.000 0.837 287 P CB 0.158 31.835 31.700 -0.038 0.000 0.786 288 I N -1.079 119.499 120.570 0.013 0.000 2.353 288 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 288 I C 2.879 179.050 176.117 0.089 0.000 1.119 288 I CA 1.035 62.344 61.300 0.016 0.000 1.417 288 I CB -0.497 37.474 38.000 -0.047 0.000 1.078 288 I HN -0.104 nan 8.210 nan 0.000 0.421 289 M N 0.627 120.269 119.600 0.071 0.000 2.132 289 M HA -0.216 4.264 4.480 -0.000 0.000 0.263 289 M C 2.209 178.543 176.300 0.056 0.000 1.065 289 M CA 1.895 57.236 55.300 0.069 0.000 1.122 289 M CB 0.049 32.679 32.600 0.049 0.000 1.365 289 M HN 0.135 nan 8.290 nan 0.000 0.411 290 L N 0.701 121.947 121.223 0.038 0.000 2.012 290 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 290 L C 2.365 179.239 176.870 0.007 0.000 1.073 290 L CA 1.524 56.375 54.840 0.018 0.000 0.748 290 L CB -1.447 40.614 42.059 0.003 0.000 0.891 290 L HN 0.411 nan 8.230 nan 0.000 0.431 291 L N -0.474 120.764 121.223 0.024 0.000 2.056 291 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 291 L C 2.542 179.433 176.870 0.034 0.000 1.078 291 L CA 1.738 56.588 54.840 0.018 0.000 0.749 291 L CB -0.766 41.343 42.059 0.083 0.000 0.901 291 L HN 0.274 nan 8.230 nan 0.000 0.433 292 K N -0.466 119.991 120.400 0.096 0.000 2.001 292 K HA -0.251 4.069 4.320 -0.000 0.000 0.214 292 K C 1.751 178.351 176.600 -0.001 0.000 1.050 292 K CA 2.172 58.481 56.287 0.036 0.000 0.934 292 K CB -0.352 32.203 32.500 0.091 0.000 0.718 292 K HN 0.371 nan 8.250 nan 0.000 0.443 293 D N 0.174 120.587 120.400 0.022 0.000 2.182 293 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 293 D C 2.103 178.429 176.300 0.044 0.000 0.986 293 D CA 1.053 55.070 54.000 0.028 0.000 0.847 293 D CB -0.099 40.721 40.800 0.033 0.000 0.942 293 D HN 0.290 nan 8.370 nan 0.000 0.467 294 R N -0.379 120.134 120.500 0.021 0.000 2.075 294 R HA -0.005 4.335 4.340 -0.000 0.000 0.232 294 R C 2.351 178.712 176.300 0.101 0.000 1.126 294 R CA 0.759 56.885 56.100 0.045 0.000 0.963 294 R CB -0.038 30.130 30.300 -0.220 0.000 0.858 294 R HN 0.149 nan 8.270 nan 0.000 0.435 295 M N 0.041 119.643 119.600 0.004 0.000 2.067 295 M HA -0.144 4.336 4.480 -0.000 0.000 0.260 295 M C 2.357 178.673 176.300 0.025 0.000 1.069 295 M CA 1.563 56.862 55.300 -0.001 0.000 1.117 295 M CB -0.696 31.841 32.600 -0.106 0.000 1.334 295 M HN 0.009 nan 8.290 nan 0.000 0.407 296 V N 1.053 120.971 119.914 0.007 0.000 2.307 296 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 296 V C 2.091 178.228 176.094 0.073 0.000 1.045 296 V CA 1.558 63.874 62.300 0.028 0.000 1.024 296 V CB -0.939 30.889 31.823 0.009 0.000 0.651 296 V HN 0.438 nan 8.190 nan 0.000 0.449 297 N N 0.962 119.711 118.700 0.083 0.000 2.364 297 N HA -0.106 4.634 4.740 -0.000 0.000 0.183 297 N C 1.796 177.367 175.510 0.101 0.000 1.022 297 N CA 1.668 54.771 53.050 0.089 0.000 0.883 297 N CB -0.163 38.380 38.487 0.093 0.000 0.965 297 N HN 0.667 nan 8.380 nan 0.000 0.438 298 S N -0.576 115.211 115.700 0.145 0.000 2.557 298 S HA 0.090 4.560 4.470 -0.000 0.000 0.223 298 S C 0.528 175.195 174.600 0.111 0.000 0.969 298 S CA -0.379 57.890 58.200 0.116 0.000 0.927 298 S CB -0.306 63.016 63.200 0.204 0.000 0.806 298 S HN 0.376 nan 8.310 nan 0.000 0.489 299 N N 0.260 119.039 118.700 0.132 0.000 2.741 299 N HA -0.146 4.594 4.740 -0.000 0.000 0.250 299 N C 0.399 176.052 175.510 0.239 0.000 1.115 299 N CA 0.694 53.863 53.050 0.198 0.000 0.724 299 N CB -1.299 37.282 38.487 0.156 0.000 1.090 299 N HN 0.544 nan 8.380 nan 0.000 0.558 300 L N -0.651 120.644 121.223 0.120 0.000 2.341 300 L HA 0.299 4.639 4.340 -0.000 0.000 0.214 300 L C 1.036 177.762 176.870 -0.241 0.000 1.115 300 L CA 1.106 55.965 54.840 0.033 0.000 0.820 300 L CB 0.044 42.142 42.059 0.066 0.000 0.944 300 L HN 0.407 nan 8.230 nan 0.000 0.452 301 A N -1.136 121.480 122.820 -0.341 0.000 2.586 301 A HA 0.594 4.913 4.320 -0.000 0.000 0.290 301 A C -0.736 176.598 177.584 -0.416 0.000 1.086 301 A CA -0.355 51.239 52.037 -0.740 0.000 0.665 301 A CB 1.156 19.872 19.000 -0.475 0.000 1.279 301 A HN -0.003 nan 8.150 nan 0.000 0.423 302 S N -0.376 115.090 115.700 -0.390 0.000 2.651 302 S HA 0.524 4.994 4.470 -0.000 0.000 0.291 302 S C 0.911 175.466 174.600 -0.075 0.000 1.141 302 S CA 0.077 58.276 58.200 -0.001 0.000 1.027 302 S CB 1.364 64.713 63.200 0.249 0.000 1.043 302 S HN 1.976 nan 8.310 nan 0.000 0.530 303 V N 1.499 121.399 119.914 -0.022 0.000 2.407 303 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 303 V C 2.595 178.661 176.094 -0.045 0.000 1.055 303 V CA 2.485 64.757 62.300 -0.047 0.000 1.049 303 V CB -1.036 30.780 31.823 -0.011 0.000 0.662 303 V HN 1.010 nan 8.190 nan 0.000 0.455 304 E N -0.228 119.965 120.200 -0.011 0.000 2.150 304 E HA -0.309 4.041 4.350 -0.000 0.000 0.193 304 E C 2.037 178.622 176.600 -0.025 0.000 0.985 304 E CA 1.712 58.109 56.400 -0.004 0.000 0.814 304 E CB -0.469 29.244 29.700 0.021 0.000 0.752 304 E HN 0.824 nan 8.360 nan 0.000 0.466 305 E N 0.994 121.163 120.200 -0.052 0.000 2.072 305 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 305 E C 2.335 178.857 176.600 -0.129 0.000 0.985 305 E CA 0.765 57.111 56.400 -0.090 0.000 0.801 305 E CB 0.003 29.602 29.700 -0.167 0.000 0.750 305 E HN 0.272 nan 8.360 nan 0.000 0.452 306 L N 0.481 121.583 121.223 -0.202 0.000 2.217 306 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 306 L C 2.630 179.457 176.870 -0.073 0.000 1.107 306 L CA 0.891 55.545 54.840 -0.309 0.000 0.783 306 L CB -0.295 41.426 42.059 -0.563 0.000 0.919 306 L HN 0.073 nan 8.230 nan 0.000 0.442 307 K N 0.595 120.974 120.400 -0.037 0.000 2.155 307 K HA -0.153 4.167 4.320 -0.000 0.000 0.203 307 K C 1.838 178.456 176.600 0.030 0.000 1.052 307 K CA 1.051 57.350 56.287 0.019 0.000 0.948 307 K CB 0.157 32.662 32.500 0.009 0.000 0.728 307 K HN 0.329 nan 8.250 nan 0.000 0.448 308 E N 0.490 120.697 120.200 0.011 0.000 2.106 308 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 308 E C 1.988 178.610 176.600 0.036 0.000 0.984 308 E CA 1.073 57.483 56.400 0.018 0.000 0.806 308 E CB -0.029 29.674 29.700 0.006 0.000 0.750 308 E HN 0.369 nan 8.360 nan 0.000 0.458 309 I N 1.680 122.284 120.570 0.057 0.000 2.252 309 I HA -0.247 3.922 4.170 -0.000 0.000 0.245 309 I C 1.799 177.981 176.117 0.109 0.000 1.102 309 I CA 0.920 62.282 61.300 0.103 0.000 1.385 309 I CB -0.265 37.853 38.000 0.197 0.000 1.064 309 I HN 0.010 nan 8.210 nan 0.000 0.414 310 D N 0.695 121.176 120.400 0.135 0.000 2.123 310 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 310 D C 2.359 178.683 176.300 0.041 0.000 0.992 310 D CA 1.180 55.233 54.000 0.088 0.000 0.833 310 D CB -0.327 40.531 40.800 0.097 0.000 0.954 310 D HN 0.175 nan 8.370 nan 0.000 0.455 311 V N 1.295 121.232 119.914 0.038 0.000 2.358 311 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 311 V C 2.322 178.426 176.094 0.016 0.000 1.047 311 V CA 1.624 63.937 62.300 0.022 0.000 1.035 311 V CB -0.469 31.366 31.823 0.020 0.000 0.658 311 V HN 0.185 nan 8.190 nan 0.000 0.452 312 E N -0.101 120.111 120.200 0.021 0.000 2.077 312 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 312 E C 2.274 178.877 176.600 0.006 0.000 0.989 312 E CA 1.476 57.885 56.400 0.015 0.000 0.800 312 E CB -0.241 29.471 29.700 0.021 0.000 0.746 312 E HN 0.434 nan 8.360 nan 0.000 0.452 313 V N 0.982 120.897 119.914 0.003 0.000 2.343 313 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 313 V C 2.317 178.393 176.094 -0.031 0.000 1.051 313 V CA 1.834 64.119 62.300 -0.024 0.000 1.036 313 V CB -0.414 31.382 31.823 -0.046 0.000 0.654 313 V HN 0.138 nan 8.190 nan 0.000 0.451 314 R N 0.065 120.555 120.500 -0.017 0.000 2.096 314 R HA -0.206 4.134 4.340 -0.000 0.000 0.235 314 R C 2.346 178.640 176.300 -0.010 0.000 1.127 314 R CA 1.726 57.817 56.100 -0.015 0.000 0.968 314 R CB -0.291 30.006 30.300 -0.004 0.000 0.861 314 R HN 0.371 nan 8.270 nan 0.000 0.440 315 K N 0.898 121.296 120.400 -0.004 0.000 2.057 315 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 315 K C 1.764 178.362 176.600 -0.003 0.000 1.049 315 K CA 1.909 58.195 56.287 -0.000 0.000 0.931 315 K CB -0.125 32.377 32.500 0.003 0.000 0.714 315 K HN 0.224 nan 8.250 nan 0.000 0.440 316 E N -0.317 119.878 120.200 -0.009 0.000 2.051 316 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 316 E C 1.733 178.323 176.600 -0.017 0.000 0.991 316 E CA 1.472 57.864 56.400 -0.013 0.000 0.799 316 E CB -0.086 29.604 29.700 -0.017 0.000 0.748 316 E HN 0.268 nan 8.360 nan 0.000 0.449 317 I N 1.732 122.284 120.570 -0.029 0.000 2.315 317 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 317 I C 2.308 178.423 176.117 -0.004 0.000 1.117 317 I CA 1.169 62.452 61.300 -0.029 0.000 1.404 317 I CB -0.383 37.589 38.000 -0.047 0.000 1.071 317 I HN 0.097 nan 8.210 nan 0.000 0.419 318 E N 0.448 120.648 120.200 0.001 0.000 2.072 318 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 318 E C 1.769 178.386 176.600 0.027 0.000 0.985 318 E CA 1.172 57.580 56.400 0.013 0.000 0.801 318 E CB -0.348 29.358 29.700 0.010 0.000 0.750 318 E HN 0.505 nan 8.360 nan 0.000 0.452 319 D N 0.690 121.105 120.400 0.025 0.000 2.117 319 D HA -0.099 4.541 4.640 -0.000 0.000 0.198 319 D C 1.842 178.187 176.300 0.075 0.000 0.982 319 D CA 1.307 55.331 54.000 0.040 0.000 0.828 319 D CB -0.130 40.681 40.800 0.018 0.000 0.967 319 D HN 0.130 nan 8.370 nan 0.000 0.464 320 A N 1.154 124.010 122.820 0.059 0.000 1.930 320 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 320 A C 2.325 179.997 177.584 0.146 0.000 1.175 320 A CA 1.939 54.037 52.037 0.102 0.000 0.627 320 A CB -0.551 18.478 19.000 0.049 0.000 0.815 320 A HN 0.229 nan 8.150 nan 0.000 0.443 321 A N -0.811 122.057 122.820 0.079 0.000 1.898 321 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 321 A C 2.153 179.773 177.584 0.059 0.000 1.181 321 A CA 2.082 54.152 52.037 0.056 0.000 0.620 321 A CB -0.475 18.542 19.000 0.028 0.000 0.819 321 A HN 0.529 nan 8.150 nan 0.000 0.442 322 Q N -0.856 118.988 119.800 0.073 0.000 2.084 322 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 322 Q C 1.699 177.750 176.000 0.086 0.000 0.978 322 Q CA 2.130 57.971 55.803 0.064 0.000 0.844 322 Q CB -0.673 28.105 28.738 0.066 0.000 0.898 322 Q HN 0.599 nan 8.270 nan 0.000 0.426 323 F N 0.413 120.361 119.950 -0.003 0.000 2.102 323 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 323 F C 1.925 177.724 175.800 -0.002 0.000 1.105 323 F CA 1.798 59.798 58.000 -0.001 0.000 1.239 323 F CB -0.762 38.239 39.000 0.002 0.000 0.991 323 F HN 0.140 nan 8.300 nan 0.000 0.474 324 A N -0.347 122.443 122.820 -0.050 0.000 1.972 324 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 324 A C 2.171 179.659 177.584 -0.161 0.000 1.169 324 A CA 2.194 54.143 52.037 -0.147 0.000 0.635 324 A CB -1.543 17.464 19.000 0.012 0.000 0.810 324 A HN 0.554 nan 8.150 nan 0.000 0.446 325 T N -3.445 111.047 114.554 -0.102 0.000 3.014 325 T HA 0.357 4.707 4.350 -0.000 0.000 0.263 325 T C 1.647 176.282 174.700 -0.107 0.000 1.078 325 T CA 1.119 63.168 62.100 -0.085 0.000 1.135 325 T CB -0.022 68.820 68.868 -0.044 0.000 0.895 325 T HN 0.460 nan 8.240 nan 0.000 0.480 326 A N 0.984 123.720 122.820 -0.140 0.000 2.169 326 A HA 0.306 4.626 4.320 -0.000 0.000 0.210 326 A C 0.836 178.303 177.584 -0.195 0.000 1.168 326 A CA -0.107 51.853 52.037 -0.129 0.000 0.813 326 A CB -0.337 18.617 19.000 -0.077 0.000 0.861 326 A HN 0.475 nan 8.150 nan 0.000 0.481 327 D N 1.690 121.876 120.400 -0.356 0.000 2.458 327 D HA 0.222 4.862 4.640 -0.000 0.000 0.243 327 D C -2.130 174.039 176.300 -0.218 0.000 1.146 327 D CA -1.278 52.479 54.000 -0.405 0.000 0.877 327 D CB 0.912 41.266 40.800 -0.742 0.000 1.176 327 D HN 0.199 nan 8.370 nan 0.000 0.461 328 P HA 0.047 nan 4.420 nan 0.000 0.272 328 P C -0.408 176.843 177.300 -0.081 0.000 1.230 328 P CA -0.260 62.785 63.100 -0.092 0.000 0.788 328 P CB 0.715 32.378 31.700 -0.062 0.000 0.949 329 E N 1.876 122.038 120.200 -0.063 0.000 2.409 329 E HA 0.114 4.464 4.350 -0.000 0.000 0.257 329 E C -1.717 174.856 176.600 -0.046 0.000 1.150 329 E CA -1.370 54.998 56.400 -0.053 0.000 0.942 329 E CB -0.315 29.358 29.700 -0.045 0.000 0.979 329 E HN 0.449 nan 8.360 nan 0.000 0.447 330 P HA 0.086 nan 4.420 nan 0.000 0.272 330 P C -2.486 174.777 177.300 -0.060 0.000 1.223 330 P CA -1.159 61.913 63.100 -0.047 0.000 0.784 330 P CB -0.152 31.522 31.700 -0.044 0.000 0.923 331 P HA 0.039 nan 4.420 nan 0.000 0.271 331 P C 0.937 178.183 177.300 -0.090 0.000 1.216 331 P CA -0.350 62.706 63.100 -0.073 0.000 0.771 331 P CB 0.741 32.394 31.700 -0.080 0.000 0.864 332 L N 3.645 124.841 121.223 -0.045 0.000 2.127 332 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 332 L C 1.776 178.651 176.870 0.009 0.000 1.089 332 L CA 1.992 56.825 54.840 -0.012 0.000 0.757 332 L CB -1.170 40.925 42.059 0.060 0.000 0.899 332 L HN 0.273 nan 8.230 nan 0.000 0.434 333 E N -0.034 120.155 120.200 -0.017 0.000 2.401 333 E HA -0.161 4.189 4.350 -0.000 0.000 0.199 333 E C 1.452 177.923 176.600 -0.215 0.000 1.023 333 E CA 1.125 57.515 56.400 -0.017 0.000 0.859 333 E CB -0.172 29.506 29.700 -0.038 0.000 0.780 333 E HN 0.637 nan 8.360 nan 0.000 0.523 334 E N -0.096 119.862 120.200 -0.403 0.000 2.501 334 E HA 0.117 4.467 4.350 -0.000 0.000 0.200 334 E C 1.393 177.729 176.600 -0.440 0.000 1.016 334 E CA -0.213 55.682 56.400 -0.841 0.000 0.921 334 E CB 0.139 29.317 29.700 -0.870 0.000 1.034 334 E HN 0.229 nan 8.360 nan 0.000 0.468 335 L N 0.450 121.484 121.223 -0.315 0.000 2.081 335 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 335 L C 1.943 178.642 176.870 -0.285 0.000 1.080 335 L CA 1.764 56.385 54.840 -0.365 0.000 0.754 335 L CB -0.096 41.534 42.059 -0.716 0.000 0.893 335 L HN 0.196 nan 8.230 nan 0.000 0.433 336 G N -2.088 106.599 108.800 -0.188 0.000 3.042 336 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.212 336 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.212 336 G C 0.073 174.970 174.900 -0.005 0.000 1.166 336 G CA -0.412 44.637 45.100 -0.085 0.000 0.767 336 G HN 0.187 nan 8.290 nan 0.000 0.546 337 Y N 1.010 121.157 120.300 -0.255 0.000 2.578 337 Y HA 0.132 4.682 4.550 -0.000 0.000 0.339 337 Y C 1.287 176.980 175.900 -0.345 0.000 1.231 337 Y CA -0.477 57.370 58.100 -0.422 0.000 1.461 337 Y CB 0.159 38.278 38.460 -0.569 0.000 1.323 337 Y HN 0.411 nan 8.280 nan 0.000 0.590 338 H N 1.351 120.443 119.070 0.037 0.000 2.819 338 H HA -0.193 4.363 4.556 -0.000 0.000 0.315 338 H C 0.812 176.127 175.328 -0.023 0.000 1.242 338 H CA 0.878 56.934 56.048 0.013 0.000 1.157 338 H CB -1.715 28.065 29.762 0.030 0.000 1.451 338 H HN 0.715 nan 8.280 nan 0.000 0.430 339 I N -1.270 119.304 120.570 0.007 0.000 2.494 339 I HA -0.071 4.099 4.170 -0.000 0.000 0.250 339 I C 0.414 176.418 176.117 -0.188 0.000 1.112 339 I CA 1.048 62.262 61.300 -0.143 0.000 1.438 339 I CB 0.185 38.046 38.000 -0.232 0.000 1.111 339 I HN 0.004 nan 8.210 nan 0.000 0.431 340 Y N -0.495 119.916 120.300 0.185 0.000 2.499 340 Y HA 0.422 4.972 4.550 -0.000 0.000 0.347 340 Y C 0.230 176.196 175.900 0.109 0.000 0.987 340 Y CA -1.470 56.709 58.100 0.131 0.000 1.044 340 Y CB 1.614 40.155 38.460 0.134 0.000 1.245 340 Y HN -0.274 nan 8.280 nan 0.000 0.461 341 S N 0.561 116.409 115.700 0.247 0.000 2.578 341 S HA 0.487 4.957 4.470 -0.000 0.000 0.283 341 S C 0.066 174.729 174.600 0.106 0.000 1.195 341 S CA 0.024 58.311 58.200 0.144 0.000 1.050 341 S CB 0.283 63.537 63.200 0.091 0.000 1.012 341 S HN 0.831 nan 8.310 nan 0.000 0.511 342 S N 1.770 117.517 115.700 0.078 0.000 3.581 342 S HA -0.131 4.339 4.470 -0.000 0.000 0.354 342 S C -0.669 173.956 174.600 0.042 0.000 1.059 342 S CA 1.223 59.452 58.200 0.048 0.000 1.060 342 S CB -1.694 61.522 63.200 0.027 0.000 0.908 342 S HN 0.817 nan 8.310 nan 0.000 0.475 343 D N 0.986 121.432 120.400 0.076 0.000 2.423 343 D HA 0.607 5.247 4.640 -0.000 0.000 0.235 343 D C -2.028 174.329 176.300 0.095 0.000 1.011 343 D CA -1.339 52.704 54.000 0.073 0.000 0.963 343 D CB 0.923 41.785 40.800 0.103 0.000 1.349 343 D HN 0.085 nan 8.370 nan 0.000 0.508 344 P HA 0.268 nan 4.420 nan 0.000 0.274 344 P C -2.526 174.872 177.300 0.162 0.000 1.237 344 P CA -1.021 62.129 63.100 0.083 0.000 0.793 344 P CB -0.191 31.544 31.700 0.057 0.000 0.977 345 P HA 0.127 nan 4.420 nan 0.000 0.269 345 P C -0.709 176.708 177.300 0.196 0.000 1.215 345 P CA 0.415 63.543 63.100 0.048 0.000 0.780 345 P CB 0.226 31.892 31.700 -0.056 0.000 0.898 346 F N -2.272 117.684 119.950 0.010 0.000 2.745 346 F HA 0.584 5.111 4.527 -0.000 0.000 0.316 346 F C -0.969 174.858 175.800 0.045 0.000 1.155 346 F CA -1.330 56.689 58.000 0.033 0.000 0.937 346 F CB 1.255 40.289 39.000 0.057 0.000 1.361 346 F HN 0.220 nan 8.300 nan 0.000 0.472 347 E N 1.624 121.962 120.200 0.231 0.000 2.191 347 E HA 0.561 4.911 4.350 -0.000 0.000 0.278 347 E C -1.744 174.980 176.600 0.207 0.000 0.972 347 E CA -0.543 55.924 56.400 0.112 0.000 0.804 347 E CB 2.052 31.809 29.700 0.095 0.000 1.110 347 E HN 0.622 nan 8.360 nan 0.000 0.394 348 V N 4.715 124.704 119.914 0.125 0.000 2.555 348 V HA 0.398 4.518 4.120 -0.000 0.000 0.302 348 V C 0.482 176.688 176.094 0.187 0.000 1.038 348 V CA -0.872 61.539 62.300 0.186 0.000 0.887 348 V CB 1.557 33.466 31.823 0.143 0.000 0.991 348 V HN 0.655 nan 8.190 nan 0.000 0.434 349 R N 2.174 122.763 120.500 0.147 0.000 2.491 349 R HA 0.498 4.838 4.340 -0.000 0.000 0.283 349 R C 0.626 177.035 176.300 0.182 0.000 1.072 349 R CA 0.386 56.550 56.100 0.107 0.000 1.048 349 R CB 0.862 31.190 30.300 0.046 0.000 0.983 349 R HN 0.954 nan 8.270 nan 0.000 0.450 350 G N 1.292 110.197 108.800 0.176 0.000 2.773 350 G HA2 0.309 4.269 3.960 -0.000 0.000 0.186 350 G HA3 0.309 4.269 3.960 -0.000 0.000 0.186 350 G C 0.568 175.562 174.900 0.157 0.000 1.411 350 G CA 0.124 45.395 45.100 0.286 0.000 1.054 350 G HN 0.719 nan 8.290 nan 0.000 0.579 351 A N -0.581 122.335 122.820 0.160 0.000 2.076 351 A HA 0.105 4.425 4.320 -0.000 0.000 0.220 351 A C 1.036 178.673 177.584 0.088 0.000 1.160 351 A CA 2.028 54.132 52.037 0.110 0.000 0.653 351 A CB -0.814 18.253 19.000 0.112 0.000 0.801 351 A HN 0.913 nan 8.150 nan 0.000 0.455 352 N N -3.233 115.518 118.700 0.085 0.000 2.825 352 N HA 0.240 4.980 4.740 -0.000 0.000 0.253 352 N C 0.106 175.573 175.510 -0.072 0.000 1.426 352 N CA -0.180 52.901 53.050 0.052 0.000 0.851 352 N CB 0.172 38.791 38.487 0.219 0.000 1.470 352 N HN 0.156 nan 8.380 nan 0.000 0.517 353 Q N -0.884 118.711 119.800 -0.343 0.000 2.368 353 Q HA -0.096 4.244 4.340 -0.000 0.000 0.210 353 Q C -0.232 175.445 176.000 -0.538 0.000 0.982 353 Q CA 1.229 56.707 55.803 -0.541 0.000 0.884 353 Q CB -0.193 28.035 28.738 -0.850 0.000 0.933 353 Q HN 0.704 nan 8.270 nan 0.000 0.460 354 W N 0.903 122.191 121.300 -0.020 0.000 3.290 354 W HA 0.378 5.038 4.660 -0.000 0.000 0.287 354 W C 0.169 176.641 176.519 -0.077 0.000 1.288 354 W CA -0.427 56.895 57.345 -0.039 0.000 1.725 354 W CB 0.320 29.762 29.460 -0.031 0.000 1.103 354 W HN 0.044 nan 8.180 nan 0.000 0.670 355 I N 1.781 122.374 120.570 0.037 0.000 2.339 355 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 355 I C -0.162 175.828 176.117 -0.212 0.000 0.994 355 I CA -0.244 60.989 61.300 -0.112 0.000 1.191 355 I CB 1.001 38.956 38.000 -0.075 0.000 1.343 355 I HN -0.388 nan 8.210 nan 0.000 0.458 356 K N 6.534 126.730 120.400 -0.339 0.000 2.397 356 K HA 0.607 4.927 4.320 -0.000 0.000 0.253 356 K C -1.399 174.941 176.600 -0.433 0.000 0.932 356 K CA -0.549 55.582 56.287 -0.259 0.000 0.795 356 K CB 2.385 34.818 32.500 -0.111 0.000 1.159 356 K HN 0.258 nan 8.250 nan 0.000 0.424 357 F N 1.585 121.531 119.950 -0.007 0.000 2.495 357 F HA 0.364 4.891 4.527 -0.000 0.000 0.327 357 F C 0.503 176.276 175.800 -0.045 0.000 1.103 357 F CA -0.895 57.093 58.000 -0.020 0.000 0.949 357 F CB 1.671 40.654 39.000 -0.028 0.000 1.142 357 F HN 0.216 nan 8.300 nan 0.000 0.457 358 K N 1.612 122.111 120.400 0.165 0.000 2.270 358 K HA 0.335 4.655 4.320 -0.000 0.000 0.276 358 K C -0.600 175.999 176.600 -0.002 0.000 1.023 358 K CA -0.016 56.303 56.287 0.054 0.000 0.955 358 K CB 1.127 33.692 32.500 0.108 0.000 0.975 358 K HN 0.632 nan 8.250 nan 0.000 0.471 359 S N 3.840 119.326 115.700 -0.355 0.000 2.640 359 S HA 0.362 4.832 4.470 -0.000 0.000 0.320 359 S C -1.076 173.144 174.600 -0.634 0.000 1.097 359 S CA -0.803 57.049 58.200 -0.579 0.000 1.092 359 S CB 0.577 63.078 63.200 -1.164 0.000 0.988 359 S HN 0.436 nan 8.310 nan 0.000 0.470 360 V N 2.941 122.396 119.914 -0.766 0.000 2.628 360 V HA 0.761 4.881 4.120 -0.000 0.000 0.306 360 V C 0.435 176.250 176.094 -0.464 0.000 1.045 360 V CA -0.670 61.260 62.300 -0.617 0.000 0.905 360 V CB 1.347 32.693 31.823 -0.794 0.000 0.997 360 V HN 0.721 nan 8.190 nan 0.000 0.436 361 S N 0.000 115.604 115.700 -0.160 0.000 2.498 361 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 361 S CA 0.000 58.214 58.200 0.024 0.000 1.107 361 S CB 0.000 63.249 63.200 0.081 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517