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 1f2d_1_C DATA FIRST_RESID 1 DATA SEQUENCE AGVAKFAKYP LTFGPSPISN LNRLSQHLGS KVNVYAKRED CNSGLAFGGN DATA SEQUENCE KLRKLEYIVP DIVEGDYTHL VSIGGRQSNQ TRMVAALAAK LGKKCVLIQE DATA SEQUENCE DWVPIPEAEK DVYNRVGNIE LSRIMGADVR VIEDGFDIGM RKSFANALQE DATA SEQUENCE LEDAGHKPYP IPAGCSEHKY GGLGFVGFAD EVINQEVELG IKFDKIVVCC DATA SEQUENCE VTGSTTAGIL AGMAQYGRQD DVIAIDASFT SEKTKEQTLR IANNTAKLIG DATA SEQUENCE VEHEFKDFTL DTRFAYPCYG VPNEGTIEAI RTCAEQEGVL TDPVYEGKSM DATA SEQUENCE QGLIALIKED YFKPGANVLY VHLGGAPALS AYSSFFPTKT A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.598 177.584 0.023 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 2 G N -0.254 108.577 108.800 0.052 0.000 2.040 2 G HA2 0.517 4.476 3.960 -0.001 0.000 0.195 2 G HA3 0.517 4.476 3.960 -0.001 0.000 0.195 2 G C -0.187 174.819 174.900 0.176 0.000 2.245 2 G CA 0.458 45.610 45.100 0.087 0.000 0.911 2 G HN 1.860 nan 8.290 nan 0.000 0.566 3 V N 2.422 122.418 119.914 0.137 0.000 3.506 3 V HA 0.318 4.438 4.120 -0.001 0.000 0.263 3 V C 2.485 178.744 176.094 0.274 0.000 1.203 3 V CA 2.425 64.823 62.300 0.164 0.000 1.133 3 V CB 0.094 31.872 31.823 -0.074 0.000 0.802 3 V HN 1.184 nan 8.190 nan 0.000 0.459 4 A N 1.366 124.294 122.820 0.180 0.000 1.986 4 A HA -0.251 4.068 4.320 -0.001 0.000 0.220 4 A C 2.094 179.750 177.584 0.121 0.000 1.171 4 A CA 2.131 54.255 52.037 0.146 0.000 0.640 4 A CB -0.444 18.608 19.000 0.086 0.000 0.811 4 A HN 0.783 nan 8.150 nan 0.000 0.451 5 K N -1.618 118.824 120.400 0.070 0.000 2.439 5 K HA 0.032 4.352 4.320 -0.001 0.000 0.197 5 K C -0.637 175.822 176.600 -0.237 0.000 1.041 5 K CA 0.306 56.517 56.287 -0.126 0.000 0.970 5 K CB -0.235 32.095 32.500 -0.284 0.000 0.773 5 K HN 0.340 nan 8.250 nan 0.000 0.479 6 F N 2.168 122.132 119.950 0.023 0.000 2.410 6 F HA 0.398 4.924 4.527 -0.001 0.000 0.349 6 F C 0.627 176.508 175.800 0.134 0.000 1.117 6 F CA -1.434 56.576 58.000 0.017 0.000 1.104 6 F CB 1.023 39.957 39.000 -0.111 0.000 1.122 6 F HN -0.020 nan 8.300 nan 0.000 0.483 7 A N 3.963 126.902 122.820 0.198 0.000 2.507 7 A HA 0.367 4.686 4.320 -0.001 0.000 0.235 7 A C -0.006 177.597 177.584 0.032 0.000 1.070 7 A CA -0.108 51.994 52.037 0.108 0.000 0.768 7 A CB 0.213 19.259 19.000 0.078 0.000 1.011 7 A HN 0.821 nan 8.150 nan 0.000 0.502 8 K N 0.414 120.741 120.400 -0.121 0.000 2.464 8 K HA 0.493 4.813 4.320 -0.001 0.000 0.253 8 K C -2.165 174.344 176.600 -0.150 0.000 0.933 8 K CA -0.563 55.497 56.287 -0.378 0.000 0.801 8 K CB 1.567 33.673 32.500 -0.658 0.000 1.271 8 K HN 0.682 nan 8.250 nan 0.000 0.430 9 Y N 5.090 125.235 120.300 -0.258 0.000 2.328 9 Y HA 0.397 4.947 4.550 -0.001 0.000 0.336 9 Y C -2.390 173.405 175.900 -0.175 0.000 0.960 9 Y CA -2.316 55.684 58.100 -0.166 0.000 1.134 9 Y CB 1.405 39.789 38.460 -0.127 0.000 1.166 9 Y HN 0.431 nan 8.280 nan 0.000 0.464 10 P HA 0.082 nan 4.420 nan 0.000 0.267 10 P C -0.306 176.981 177.300 -0.022 0.000 1.209 10 P CA 0.458 63.470 63.100 -0.147 0.000 0.763 10 P CB 1.410 32.981 31.700 -0.215 0.000 0.816 11 L N 1.848 123.046 121.223 -0.042 0.000 3.217 11 L HA 0.150 4.490 4.340 -0.001 0.000 0.288 11 L C 1.176 177.934 176.870 -0.186 0.000 1.202 11 L CA 0.102 54.906 54.840 -0.060 0.000 1.027 11 L CB 0.583 42.621 42.059 -0.034 0.000 1.427 11 L HN 0.410 nan 8.230 nan 0.000 0.600 12 T N -4.471 109.966 114.554 -0.195 0.000 2.905 12 T HA 0.427 4.777 4.350 -0.001 0.000 0.283 12 T C 0.436 174.990 174.700 -0.243 0.000 1.031 12 T CA -0.462 61.470 62.100 -0.280 0.000 1.002 12 T CB 1.114 69.899 68.868 -0.138 0.000 1.200 12 T HN -0.129 nan 8.240 nan 0.000 0.560 13 F N 0.955 120.891 119.950 -0.024 0.000 2.710 13 F HA 0.499 5.026 4.527 -0.001 0.000 0.298 13 F C 1.844 177.624 175.800 -0.033 0.000 1.137 13 F CA 0.709 58.692 58.000 -0.028 0.000 1.444 13 F CB -0.422 38.565 39.000 -0.021 0.000 1.111 13 F HN 1.201 nan 8.300 nan 0.000 0.580 14 G N -1.046 107.825 108.800 0.118 0.000 2.320 14 G HA2 0.096 4.055 3.960 -0.001 0.000 0.274 14 G HA3 0.096 4.055 3.960 -0.001 0.000 0.274 14 G C -2.869 172.052 174.900 0.036 0.000 1.324 14 G CA -1.334 43.798 45.100 0.053 0.000 0.957 14 G HN -0.224 nan 8.290 nan 0.000 0.481 15 P HA 0.317 nan 4.420 nan 0.000 0.262 15 P C 0.454 177.761 177.300 0.012 0.000 1.182 15 P CA 0.540 63.635 63.100 -0.010 0.000 0.761 15 P CB 0.642 32.327 31.700 -0.025 0.000 0.795 16 S N 4.712 120.416 115.700 0.007 0.000 2.564 16 S HA 0.332 4.802 4.470 -0.001 0.000 0.278 16 S C -2.064 172.552 174.600 0.027 0.000 1.333 16 S CA -1.110 57.115 58.200 0.041 0.000 1.048 16 S CB -0.020 63.223 63.200 0.073 0.000 0.900 16 S HN 0.270 nan 8.310 nan 0.000 0.505 17 P HA 0.408 nan 4.420 nan 0.000 0.276 17 P C -0.755 176.581 177.300 0.060 0.000 1.252 17 P CA -0.610 62.517 63.100 0.045 0.000 0.802 17 P CB 0.535 32.262 31.700 0.045 0.000 1.035 18 I N 0.707 121.324 120.570 0.079 0.000 2.406 18 I HA 0.186 4.355 4.170 -0.001 0.000 0.290 18 I C 0.257 176.470 176.117 0.160 0.000 0.999 18 I CA -0.478 60.896 61.300 0.122 0.000 1.124 18 I CB 1.649 39.737 38.000 0.146 0.000 1.289 18 I HN 0.176 nan 8.210 nan 0.000 0.441 19 S N 4.981 120.774 115.700 0.156 0.000 2.508 19 S HA 0.220 4.690 4.470 -0.001 0.000 0.284 19 S C -0.082 174.579 174.600 0.101 0.000 1.192 19 S CA -0.666 57.604 58.200 0.116 0.000 1.070 19 S CB 0.916 64.165 63.200 0.082 0.000 1.004 19 S HN 0.654 nan 8.310 nan 0.000 0.493 20 N N 3.421 122.129 118.700 0.013 0.000 2.439 20 N HA 0.181 4.921 4.740 -0.001 0.000 0.243 20 N C -0.570 174.814 175.510 -0.210 0.000 1.088 20 N CA -0.394 52.505 53.050 -0.250 0.000 0.940 20 N CB 0.123 38.506 38.487 -0.173 0.000 1.180 20 N HN 0.530 nan 8.380 nan 0.000 0.505 21 L N 4.436 125.519 121.223 -0.232 0.000 2.583 21 L HA 0.088 4.428 4.340 -0.001 0.000 0.239 21 L C 1.545 178.322 176.870 -0.155 0.000 1.347 21 L CA -0.532 54.222 54.840 -0.143 0.000 1.246 21 L CB -0.641 41.358 42.059 -0.101 0.000 1.496 21 L HN 0.685 nan 8.230 nan 0.000 0.413 22 N N 1.001 119.611 118.700 -0.150 0.000 2.309 22 N HA -0.187 4.552 4.740 -0.001 0.000 0.182 22 N C 1.566 177.041 175.510 -0.059 0.000 1.018 22 N CA 0.930 53.912 53.050 -0.113 0.000 0.876 22 N CB 0.031 38.462 38.487 -0.094 0.000 0.972 22 N HN 0.455 nan 8.380 nan 0.000 0.434 23 R N -0.075 120.395 120.500 -0.050 0.000 2.062 23 R HA 0.040 4.379 4.340 -0.001 0.000 0.229 23 R C 2.260 178.559 176.300 -0.002 0.000 1.128 23 R CA 0.676 56.761 56.100 -0.025 0.000 0.960 23 R CB -0.417 29.860 30.300 -0.038 0.000 0.855 23 R HN 0.152 nan 8.270 nan 0.000 0.432 24 L N 1.022 122.228 121.223 -0.028 0.000 2.012 24 L HA -0.165 4.175 4.340 -0.001 0.000 0.210 24 L C 1.991 178.878 176.870 0.027 0.000 1.073 24 L CA 1.849 56.687 54.840 -0.004 0.000 0.748 24 L CB -0.578 41.446 42.059 -0.058 0.000 0.891 24 L HN 0.006 nan 8.230 nan 0.000 0.431 25 S N -0.586 115.103 115.700 -0.019 0.000 2.353 25 S HA -0.269 4.201 4.470 -0.001 0.000 0.222 25 S C 1.829 176.435 174.600 0.009 0.000 1.035 25 S CA 1.751 59.940 58.200 -0.017 0.000 1.025 25 S CB -0.396 62.775 63.200 -0.049 0.000 0.902 25 S HN 0.610 nan 8.310 nan 0.000 0.440 26 Q N -0.250 119.560 119.800 0.016 0.000 2.084 26 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 26 Q C 2.113 178.141 176.000 0.046 0.000 0.978 26 Q CA 1.609 57.427 55.803 0.026 0.000 0.844 26 Q CB -0.303 28.451 28.738 0.025 0.000 0.898 26 Q HN 0.671 nan 8.270 nan 0.000 0.426 27 H N 0.626 119.683 119.070 -0.022 0.000 2.421 27 H HA -0.023 4.533 4.556 -0.001 0.000 0.298 27 H C 1.117 176.438 175.328 -0.011 0.000 1.087 27 H CA 1.055 57.092 56.048 -0.017 0.000 1.330 27 H CB 0.044 29.791 29.762 -0.025 0.000 1.388 27 H HN 0.094 nan 8.280 nan 0.000 0.526 28 L N -0.313 120.884 121.223 -0.044 0.000 2.737 28 L HA 0.225 4.564 4.340 -0.001 0.000 0.236 28 L C 1.358 178.197 176.870 -0.051 0.000 1.219 28 L CA 0.418 55.211 54.840 -0.078 0.000 1.021 28 L CB -0.019 42.037 42.059 -0.004 0.000 1.291 28 L HN 0.645 nan 8.230 nan 0.000 0.470 29 G N -1.076 107.689 108.800 -0.058 0.000 2.176 29 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.253 29 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.253 29 G C 0.603 175.504 174.900 0.001 0.000 0.979 29 G CA 0.101 45.185 45.100 -0.026 0.000 0.641 29 G HN 0.315 nan 8.290 nan 0.000 0.530 30 S N -1.212 114.491 115.700 0.006 0.000 3.641 30 S HA -0.231 4.239 4.470 -0.001 0.000 0.346 30 S C 1.472 176.090 174.600 0.030 0.000 1.074 30 S CA 1.832 60.041 58.200 0.015 0.000 1.026 30 S CB -0.950 62.258 63.200 0.013 0.000 0.908 30 S HN 0.914 nan 8.310 nan 0.000 0.479 31 K N -0.162 120.264 120.400 0.043 0.000 2.356 31 K HA 0.243 4.562 4.320 -0.001 0.000 0.195 31 K C 0.809 177.457 176.600 0.080 0.000 1.037 31 K CA 1.182 57.510 56.287 0.069 0.000 1.014 31 K CB 0.455 33.009 32.500 0.091 0.000 0.815 31 K HN 0.578 nan 8.250 nan 0.000 0.507 32 V N -1.882 118.063 119.914 0.052 0.000 3.188 32 V HA 0.433 4.553 4.120 -0.001 0.000 0.305 32 V C -1.786 174.317 176.094 0.016 0.000 1.232 32 V CA -1.339 60.977 62.300 0.026 0.000 1.043 32 V CB 2.069 33.857 31.823 -0.057 0.000 1.068 32 V HN -0.043 nan 8.190 nan 0.000 0.439 33 N N 1.308 120.036 118.700 0.046 0.000 2.501 33 N HA 0.498 5.237 4.740 -0.001 0.000 0.245 33 N C -0.720 174.841 175.510 0.085 0.000 0.974 33 N CA -0.179 52.909 53.050 0.063 0.000 0.941 33 N CB 1.843 40.447 38.487 0.196 0.000 1.122 33 N HN 0.647 nan 8.380 nan 0.000 0.507 34 V N 3.453 123.339 119.914 -0.046 0.000 2.461 34 V HA 0.272 4.391 4.120 -0.001 0.000 0.275 34 V C -0.428 175.592 176.094 -0.123 0.000 1.047 34 V CA -0.100 62.186 62.300 -0.024 0.000 0.955 34 V CB -0.285 31.496 31.823 -0.070 0.000 0.988 34 V HN 0.445 nan 8.190 nan 0.000 0.471 35 Y N 1.997 122.333 120.300 0.059 0.000 2.598 35 Y HA 0.792 5.341 4.550 -0.001 0.000 0.340 35 Y C 0.216 176.148 175.900 0.054 0.000 1.038 35 Y CA -0.904 57.238 58.100 0.071 0.000 1.100 35 Y CB 2.215 40.751 38.460 0.126 0.000 1.281 35 Y HN 0.647 nan 8.280 nan 0.000 0.488 36 A N 2.105 125.061 122.820 0.226 0.000 2.414 36 A HA 0.543 4.863 4.320 -0.001 0.000 0.286 36 A C -1.255 176.433 177.584 0.173 0.000 1.073 36 A CA -0.948 51.231 52.037 0.237 0.000 0.727 36 A CB 0.957 20.151 19.000 0.322 0.000 1.215 36 A HN 0.673 nan 8.150 nan 0.000 0.430 37 K N 2.044 122.521 120.400 0.129 0.000 2.349 37 K HA 0.265 4.585 4.320 -0.001 0.000 0.288 37 K C -0.243 176.459 176.600 0.170 0.000 1.058 37 K CA -0.375 55.985 56.287 0.122 0.000 0.953 37 K CB 0.450 33.041 32.500 0.153 0.000 0.997 37 K HN 0.561 nan 8.250 nan 0.000 0.477 38 R N 4.212 124.789 120.500 0.130 0.000 3.701 38 R HA 0.036 4.375 4.340 -0.001 0.000 0.210 38 R C -0.050 176.303 176.300 0.088 0.000 1.598 38 R CA -0.106 56.050 56.100 0.094 0.000 1.427 38 R CB 0.187 30.520 30.300 0.055 0.000 1.339 38 R HN 0.701 nan 8.270 nan 0.000 0.720 39 E N 1.061 121.339 120.200 0.130 0.000 2.409 39 E HA -0.139 4.210 4.350 -0.001 0.000 0.198 39 E C 0.846 177.479 176.600 0.055 0.000 1.024 39 E CA 0.807 57.286 56.400 0.131 0.000 0.861 39 E CB 0.266 30.088 29.700 0.203 0.000 0.788 39 E HN 0.523 nan 8.360 nan 0.000 0.521 40 D N -0.684 119.695 120.400 -0.036 0.000 2.355 40 D HA -0.081 4.558 4.640 -0.001 0.000 0.218 40 D C 0.763 177.039 176.300 -0.039 0.000 1.004 40 D CA 0.095 54.029 54.000 -0.110 0.000 0.880 40 D CB -0.302 40.225 40.800 -0.455 0.000 0.911 40 D HN 0.017 nan 8.370 nan 0.000 0.528 41 C N 2.103 121.407 119.300 0.007 0.000 2.741 41 C HA 0.227 4.687 4.460 -0.001 0.000 0.267 41 C C 1.473 176.553 174.990 0.151 0.000 1.549 41 C CA -0.711 58.354 59.018 0.078 0.000 1.772 41 C CB -1.219 26.555 27.740 0.056 0.000 2.962 41 C HN 0.370 nan 8.230 nan 0.000 0.514 42 N N 0.293 119.055 118.700 0.103 0.000 2.353 42 N HA 0.029 4.768 4.740 -0.001 0.000 0.185 42 N C 0.123 175.566 175.510 -0.111 0.000 1.098 42 N CA 0.491 53.590 53.050 0.081 0.000 0.872 42 N CB 0.307 38.808 38.487 0.025 0.000 0.970 42 N HN 0.413 nan 8.380 nan 0.000 0.467 43 S N -2.409 113.181 115.700 -0.184 0.000 2.565 43 S HA 0.576 5.046 4.470 -0.001 0.000 0.269 43 S C 0.249 174.636 174.600 -0.356 0.000 1.153 43 S CA -0.333 57.463 58.200 -0.674 0.000 0.835 43 S CB 0.930 63.892 63.200 -0.398 0.000 1.122 43 S HN 0.141 nan 8.310 nan 0.000 0.462 44 G N 1.178 109.692 108.800 -0.476 0.000 2.985 44 G HA2 0.225 4.184 3.960 -0.001 0.000 0.209 44 G HA3 0.225 4.184 3.960 -0.001 0.000 0.209 44 G C 0.120 174.958 174.900 -0.105 0.000 1.165 44 G CA -0.020 45.064 45.100 -0.026 0.000 0.776 44 G HN 0.592 nan 8.290 nan 0.000 0.541 45 L N 1.391 122.522 121.223 -0.154 0.000 2.334 45 L HA 0.419 4.759 4.340 -0.001 0.000 0.286 45 L C 1.143 177.961 176.870 -0.086 0.000 1.108 45 L CA -0.216 54.557 54.840 -0.112 0.000 0.875 45 L CB 0.661 42.656 42.059 -0.107 0.000 1.246 45 L HN 0.197 nan 8.230 nan 0.000 0.439 46 A N 3.350 126.093 122.820 -0.128 0.000 2.640 46 A HA -0.267 4.052 4.320 -0.001 0.000 0.300 46 A C 0.815 178.411 177.584 0.019 0.000 1.499 46 A CA 1.153 53.110 52.037 -0.132 0.000 0.759 46 A CB -1.880 17.105 19.000 -0.026 0.000 1.048 46 A HN 0.870 nan 8.150 nan 0.000 0.450 47 F N -3.986 115.961 119.950 -0.004 0.000 2.496 47 F HA -0.120 4.406 4.527 -0.001 0.000 0.523 47 F C 1.917 177.710 175.800 -0.011 0.000 0.526 47 F CA 1.735 59.736 58.000 0.001 0.000 1.272 47 F CB -1.594 37.407 39.000 0.001 0.000 1.968 47 F HN 2.428 nan 8.300 nan 0.000 0.263 48 G N -0.379 108.494 108.800 0.121 0.000 2.750 48 G HA2 0.450 4.410 3.960 -0.001 0.000 0.228 48 G HA3 0.450 4.410 3.960 -0.001 0.000 0.228 48 G C 0.473 175.408 174.900 0.058 0.000 1.367 48 G CA 0.378 45.507 45.100 0.047 0.000 0.871 48 G HN 2.119 nan 8.290 nan 0.000 0.560 49 G N -1.767 107.054 108.800 0.036 0.000 2.361 49 G HA2 0.547 4.506 3.960 -0.001 0.000 0.305 49 G HA3 0.547 4.506 3.960 -0.001 0.000 0.305 49 G C 0.588 175.524 174.900 0.060 0.000 1.367 49 G CA 0.480 45.604 45.100 0.041 0.000 0.951 49 G HN 2.028 nan 8.290 nan 0.000 0.615 50 N N 0.169 118.919 118.700 0.083 0.000 2.205 50 N HA -0.150 4.590 4.740 -0.001 0.000 0.186 50 N C 1.577 177.197 175.510 0.183 0.000 1.015 50 N CA 1.716 54.884 53.050 0.197 0.000 0.862 50 N CB -0.206 38.368 38.487 0.145 0.000 0.986 50 N HN 0.457 nan 8.380 nan 0.000 0.429 51 K N 0.123 120.567 120.400 0.074 0.000 2.211 51 K HA -0.036 4.284 4.320 -0.001 0.000 0.204 51 K C 1.901 178.528 176.600 0.046 0.000 1.047 51 K CA 0.378 56.698 56.287 0.056 0.000 0.935 51 K CB -0.398 32.110 32.500 0.014 0.000 0.728 51 K HN 0.220 nan 8.250 nan 0.000 0.452 52 L N 1.097 122.336 121.223 0.027 0.000 2.072 52 L HA -0.042 4.298 4.340 -0.001 0.000 0.205 52 L C 2.578 179.442 176.870 -0.010 0.000 1.079 52 L CA 1.385 56.220 54.840 -0.008 0.000 0.752 52 L CB -0.725 41.314 42.059 -0.034 0.000 0.906 52 L HN 0.164 nan 8.230 nan 0.000 0.436 53 R N -0.003 120.497 120.500 0.001 0.000 2.091 53 R HA -0.200 4.140 4.340 -0.001 0.000 0.238 53 R C 2.191 178.495 176.300 0.006 0.000 1.136 53 R CA 1.598 57.663 56.100 -0.058 0.000 0.959 53 R CB -0.046 30.117 30.300 -0.230 0.000 0.856 53 R HN 0.308 nan 8.270 nan 0.000 0.437 54 K N 0.378 120.829 120.400 0.084 0.000 2.063 54 K HA -0.142 4.177 4.320 -0.001 0.000 0.208 54 K C 2.152 178.798 176.600 0.076 0.000 1.048 54 K CA 1.608 57.967 56.287 0.120 0.000 0.928 54 K CB -0.226 32.352 32.500 0.129 0.000 0.713 54 K HN 0.241 nan 8.250 nan 0.000 0.442 55 L N 1.320 122.552 121.223 0.015 0.000 2.275 55 L HA -0.148 4.192 4.340 -0.001 0.000 0.215 55 L C 2.066 178.905 176.870 -0.051 0.000 1.119 55 L CA 1.003 55.819 54.840 -0.039 0.000 0.790 55 L CB -0.420 41.600 42.059 -0.065 0.000 0.919 55 L HN 0.214 nan 8.230 nan 0.000 0.443 56 E N -0.493 119.678 120.200 -0.049 0.000 2.219 56 E HA -0.239 4.110 4.350 -0.001 0.000 0.198 56 E C 1.444 177.911 176.600 -0.223 0.000 0.998 56 E CA 1.374 57.697 56.400 -0.128 0.000 0.818 56 E CB -0.079 29.500 29.700 -0.202 0.000 0.741 56 E HN 0.549 nan 8.360 nan 0.000 0.477 57 Y N -0.732 119.558 120.300 -0.017 0.000 2.457 57 Y HA 0.161 4.711 4.550 -0.001 0.000 0.263 57 Y C 1.648 177.573 175.900 0.042 0.000 1.164 57 Y CA 0.170 58.262 58.100 -0.013 0.000 1.274 57 Y CB 0.468 38.890 38.460 -0.063 0.000 1.097 57 Y HN -0.001 nan 8.280 nan 0.000 0.523 58 I N -2.268 118.354 120.570 0.087 0.000 3.172 58 I HA -0.102 4.068 4.170 -0.001 0.000 0.278 58 I C 1.832 177.897 176.117 -0.087 0.000 1.174 58 I CA 0.228 61.542 61.300 0.024 0.000 1.445 58 I CB 0.017 37.892 38.000 -0.208 0.000 1.175 58 I HN -0.130 nan 8.210 nan 0.000 0.447 59 V N 2.284 122.097 119.914 -0.167 0.000 2.380 59 V HA -0.174 3.945 4.120 -0.001 0.000 0.251 59 V C -0.443 175.532 176.094 -0.198 0.000 1.063 59 V CA 2.147 64.268 62.300 -0.299 0.000 1.055 59 V CB -1.869 29.676 31.823 -0.463 0.000 0.657 59 V HN 0.300 nan 8.190 nan 0.000 0.455 60 P HA -0.163 nan 4.420 nan 0.000 0.216 60 P C 1.329 178.678 177.300 0.080 0.000 1.153 60 P CA 1.745 64.879 63.100 0.057 0.000 0.858 60 P CB 0.010 31.775 31.700 0.109 0.000 0.789 61 D N -0.720 119.758 120.400 0.129 0.000 2.092 61 D HA -0.160 4.479 4.640 -0.001 0.000 0.193 61 D C 1.816 178.205 176.300 0.149 0.000 0.994 61 D CA 1.151 55.283 54.000 0.220 0.000 0.828 61 D CB -0.701 40.311 40.800 0.352 0.000 0.963 61 D HN 0.045 nan 8.370 nan 0.000 0.450 62 I N -0.220 120.248 120.570 -0.170 0.000 2.127 62 I HA -0.259 3.911 4.170 -0.001 0.000 0.241 62 I C 2.381 178.520 176.117 0.036 0.000 1.075 62 I CA 0.758 61.871 61.300 -0.311 0.000 1.334 62 I CB -0.349 37.252 38.000 -0.665 0.000 1.040 62 I HN -0.021 nan 8.210 nan 0.000 0.405 63 V N 0.726 120.610 119.914 -0.049 0.000 2.720 63 V HA -0.255 3.865 4.120 -0.001 0.000 0.256 63 V C 2.349 178.492 176.094 0.081 0.000 1.082 63 V CA 1.778 64.078 62.300 0.001 0.000 1.101 63 V CB -0.829 30.971 31.823 -0.038 0.000 0.693 63 V HN 0.500 nan 8.190 nan 0.000 0.479 64 E N 0.758 121.031 120.200 0.122 0.000 1.999 64 E HA -0.056 4.294 4.350 -0.001 0.000 0.194 64 E C 1.614 178.300 176.600 0.145 0.000 0.995 64 E CA 1.033 57.517 56.400 0.139 0.000 0.825 64 E CB -0.454 29.350 29.700 0.173 0.000 0.777 64 E HN 0.531 nan 8.360 nan 0.000 0.459 65 G N 0.301 109.245 108.800 0.239 0.000 2.518 65 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.284 65 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.284 65 G C -0.371 174.478 174.900 -0.085 0.000 1.362 65 G CA 0.123 45.263 45.100 0.066 0.000 1.065 65 G HN 0.398 nan 8.290 nan 0.000 0.561 66 D N -0.524 119.645 120.400 -0.386 0.000 2.479 66 D HA 0.334 4.973 4.640 -0.001 0.000 0.247 66 D C -1.320 174.743 176.300 -0.395 0.000 1.119 66 D CA -0.389 53.457 54.000 -0.256 0.000 0.922 66 D CB 0.032 40.726 40.800 -0.177 0.000 1.014 66 D HN 0.142 nan 8.370 nan 0.000 0.510 67 Y N 0.416 120.767 120.300 0.085 0.000 2.393 67 Y HA 0.228 4.777 4.550 -0.001 0.000 0.341 67 Y C 1.820 177.766 175.900 0.076 0.000 0.988 67 Y CA -0.730 57.438 58.100 0.114 0.000 1.078 67 Y CB 2.302 40.858 38.460 0.160 0.000 1.203 67 Y HN 0.172 nan 8.280 nan 0.000 0.453 68 T N -2.845 111.870 114.554 0.269 0.000 3.034 68 T HA 0.206 4.555 4.350 -0.001 0.000 0.248 68 T C 0.127 174.810 174.700 -0.029 0.000 1.040 68 T CA 0.428 62.610 62.100 0.138 0.000 1.107 68 T CB 0.029 69.046 68.868 0.248 0.000 0.932 68 T HN 0.562 nan 8.240 nan 0.000 0.474 69 H N 0.518 119.644 119.070 0.095 0.000 2.589 69 H HA 0.495 5.051 4.556 -0.001 0.000 0.351 69 H C -0.970 174.405 175.328 0.077 0.000 1.074 69 H CA -0.830 55.246 56.048 0.047 0.000 1.203 69 H CB 2.116 31.888 29.762 0.016 0.000 1.558 69 H HN 0.151 nan 8.280 nan 0.000 0.522 70 L N 3.459 124.755 121.223 0.122 0.000 2.275 70 L HA 0.352 4.692 4.340 -0.001 0.000 0.288 70 L C -0.216 176.732 176.870 0.129 0.000 1.046 70 L CA -0.865 54.040 54.840 0.108 0.000 0.805 70 L CB 1.413 43.486 42.059 0.023 0.000 1.193 70 L HN 0.225 nan 8.230 nan 0.000 0.426 71 V N 2.597 122.601 119.914 0.150 0.000 2.487 71 V HA 0.544 4.663 4.120 -0.001 0.000 0.298 71 V C -0.114 176.147 176.094 0.278 0.000 1.028 71 V CA -0.225 62.154 62.300 0.131 0.000 0.860 71 V CB 1.750 33.561 31.823 -0.021 0.000 0.991 71 V HN 0.862 nan 8.190 nan 0.000 0.427 72 S N 3.954 119.818 115.700 0.273 0.000 2.794 72 S HA 0.879 5.348 4.470 -0.001 0.000 0.299 72 S C -1.391 173.356 174.600 0.244 0.000 1.179 72 S CA -0.529 57.861 58.200 0.316 0.000 0.838 72 S CB 1.879 65.174 63.200 0.158 0.000 1.206 72 S HN 0.725 nan 8.310 nan 0.000 0.523 73 I N 0.030 120.660 120.570 0.100 0.000 2.918 73 I HA 0.737 4.907 4.170 -0.001 0.000 0.301 73 I C -0.451 175.585 176.117 -0.135 0.000 1.312 73 I CA -0.062 61.244 61.300 0.010 0.000 1.007 73 I CB 1.802 39.835 38.000 0.054 0.000 1.281 73 I HN 0.892 nan 8.210 nan 0.000 0.440 74 G N 3.188 111.771 108.800 -0.362 0.000 2.427 74 G HA2 0.531 4.491 3.960 -0.001 0.000 0.306 74 G HA3 0.531 4.491 3.960 -0.001 0.000 0.306 74 G C -0.866 173.304 174.900 -1.216 0.000 1.280 74 G CA -0.151 44.490 45.100 -0.766 0.000 0.837 74 G HN 0.919 nan 8.290 nan 0.000 0.482 75 G N -1.067 107.094 108.800 -1.065 0.000 2.535 75 G HA2 0.449 4.408 3.960 -0.001 0.000 0.282 75 G HA3 0.449 4.408 3.960 -0.001 0.000 0.282 75 G C 0.898 175.703 174.900 -0.159 0.000 1.350 75 G CA -0.233 44.524 45.100 -0.571 0.000 1.039 75 G HN 0.484 nan 8.290 nan 0.000 0.509 76 R N -0.683 119.847 120.500 0.050 0.000 2.073 76 R HA -0.037 4.302 4.340 -0.001 0.000 0.234 76 R C 1.837 178.129 176.300 -0.014 0.000 1.134 76 R CA 0.986 57.120 56.100 0.058 0.000 0.952 76 R CB -0.406 30.018 30.300 0.208 0.000 0.850 76 R HN 0.422 nan 8.270 nan 0.000 0.433 77 Q N 0.950 120.748 119.800 -0.002 0.000 2.217 77 Q HA 0.120 4.460 4.340 -0.001 0.000 0.226 77 Q C -0.103 175.947 176.000 0.083 0.000 0.875 77 Q CA -0.137 55.643 55.803 -0.038 0.000 0.974 77 Q CB 0.329 28.993 28.738 -0.123 0.000 1.079 77 Q HN 0.071 nan 8.270 nan 0.000 0.463 78 S N 1.027 116.772 115.700 0.076 0.000 2.558 78 S HA 0.017 4.486 4.470 -0.001 0.000 0.293 78 S C 1.160 175.812 174.600 0.086 0.000 1.292 78 S CA -0.080 58.182 58.200 0.103 0.000 1.063 78 S CB 0.432 63.618 63.200 -0.022 0.000 0.831 78 S HN 0.307 nan 8.310 nan 0.000 0.499 79 N N 3.219 121.983 118.700 0.108 0.000 2.251 79 N HA -0.089 4.651 4.740 -0.001 0.000 0.181 79 N C 1.745 177.275 175.510 0.034 0.000 1.019 79 N CA 0.945 54.029 53.050 0.057 0.000 0.862 79 N CB -0.504 37.995 38.487 0.020 0.000 0.992 79 N HN 0.796 nan 8.380 nan 0.000 0.429 80 Q N 1.491 121.308 119.800 0.028 0.000 2.062 80 Q HA -0.181 4.159 4.340 -0.001 0.000 0.209 80 Q C 1.918 177.930 176.000 0.019 0.000 0.996 80 Q CA 3.030 58.844 55.803 0.020 0.000 0.859 80 Q CB -0.757 27.997 28.738 0.027 0.000 0.920 80 Q HN 0.486 nan 8.270 nan 0.000 0.415 81 T N -1.528 113.034 114.554 0.014 0.000 2.788 81 T HA -0.171 4.178 4.350 -0.001 0.000 0.268 81 T C 1.846 176.557 174.700 0.018 0.000 1.044 81 T CA 1.233 63.341 62.100 0.014 0.000 1.139 81 T CB -0.428 68.438 68.868 -0.004 0.000 0.867 81 T HN 0.300 nan 8.240 nan 0.000 0.454 82 R N 0.890 121.405 120.500 0.024 0.000 2.092 82 R HA 0.116 4.456 4.340 -0.001 0.000 0.231 82 R C 2.373 178.688 176.300 0.025 0.000 1.119 82 R CA 1.305 57.425 56.100 0.032 0.000 0.970 82 R CB -0.509 29.824 30.300 0.054 0.000 0.864 82 R HN 0.485 nan 8.270 nan 0.000 0.440 83 M N -0.093 119.520 119.600 0.021 0.000 2.254 83 M HA -0.096 4.384 4.480 -0.001 0.000 0.265 83 M C 2.187 178.482 176.300 -0.009 0.000 1.066 83 M CA 0.886 56.190 55.300 0.006 0.000 1.123 83 M CB 0.165 32.769 32.600 0.006 0.000 1.388 83 M HN -0.072 nan 8.290 nan 0.000 0.425 84 V N 0.079 119.992 119.914 -0.001 0.000 2.427 84 V HA -0.203 3.917 4.120 -0.001 0.000 0.248 84 V C 2.547 178.634 176.094 -0.012 0.000 1.051 84 V CA 1.860 64.157 62.300 -0.006 0.000 1.048 84 V CB -0.974 30.861 31.823 0.021 0.000 0.666 84 V HN 0.495 nan 8.190 nan 0.000 0.456 85 A N 0.141 122.960 122.820 -0.003 0.000 1.908 85 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 85 A C 2.408 179.977 177.584 -0.023 0.000 1.181 85 A CA 2.141 54.173 52.037 -0.008 0.000 0.627 85 A CB -0.772 18.229 19.000 0.000 0.000 0.818 85 A HN 0.571 nan 8.150 nan 0.000 0.445 86 A N -0.692 122.113 122.820 -0.024 0.000 1.969 86 A HA 0.013 4.332 4.320 -0.001 0.000 0.218 86 A C 2.168 179.722 177.584 -0.051 0.000 1.169 86 A CA 1.353 53.368 52.037 -0.037 0.000 0.635 86 A CB -0.470 18.507 19.000 -0.038 0.000 0.810 86 A HN 0.517 nan 8.150 nan 0.000 0.445 87 L N -0.830 120.359 121.223 -0.057 0.000 2.056 87 L HA -0.137 4.203 4.340 -0.001 0.000 0.207 87 L C 2.909 179.725 176.870 -0.090 0.000 1.078 87 L CA 1.411 56.201 54.840 -0.083 0.000 0.749 87 L CB -0.550 41.451 42.059 -0.097 0.000 0.901 87 L HN 0.437 nan 8.230 nan 0.000 0.433 88 A N -0.113 122.663 122.820 -0.073 0.000 1.908 88 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 88 A C 2.429 179.971 177.584 -0.069 0.000 1.181 88 A CA 1.808 53.801 52.037 -0.074 0.000 0.627 88 A CB -0.754 18.213 19.000 -0.055 0.000 0.818 88 A HN 0.549 nan 8.150 nan 0.000 0.445 89 A N -0.083 122.703 122.820 -0.056 0.000 1.877 89 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 89 A C 2.086 179.641 177.584 -0.047 0.000 1.186 89 A CA 2.355 54.362 52.037 -0.049 0.000 0.620 89 A CB -0.467 18.508 19.000 -0.041 0.000 0.822 89 A HN 0.495 nan 8.150 nan 0.000 0.443 90 K N 0.022 120.392 120.400 -0.049 0.000 2.103 90 K HA -0.019 4.301 4.320 -0.001 0.000 0.207 90 K C 1.534 178.109 176.600 -0.043 0.000 1.048 90 K CA 1.518 57.782 56.287 -0.038 0.000 0.930 90 K CB -0.456 32.022 32.500 -0.037 0.000 0.716 90 K HN 0.462 nan 8.250 nan 0.000 0.444 91 L N -0.804 120.372 121.223 -0.077 0.000 2.554 91 L HA 0.194 4.533 4.340 -0.001 0.000 0.226 91 L C 0.988 177.821 176.870 -0.063 0.000 1.137 91 L CA 0.365 55.150 54.840 -0.092 0.000 0.863 91 L CB -0.239 41.729 42.059 -0.151 0.000 0.985 91 L HN 0.561 nan 8.230 nan 0.000 0.451 92 G N 0.855 109.621 108.800 -0.057 0.000 2.198 92 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.257 92 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.257 92 G C -0.062 174.799 174.900 -0.066 0.000 1.042 92 G CA 0.157 45.227 45.100 -0.051 0.000 0.791 92 G HN 0.272 nan 8.290 nan 0.000 0.502 93 K N -0.300 120.050 120.400 -0.083 0.000 2.295 93 K HA 0.701 5.021 4.320 -0.001 0.000 0.239 93 K C 0.623 177.131 176.600 -0.152 0.000 0.991 93 K CA -0.720 55.500 56.287 -0.112 0.000 0.845 93 K CB 1.197 33.644 32.500 -0.089 0.000 1.197 93 K HN 0.179 nan 8.250 nan 0.000 0.441 94 K N 0.176 120.411 120.400 -0.274 0.000 2.107 94 K HA 0.415 4.735 4.320 -0.001 0.000 0.251 94 K C -0.750 175.741 176.600 -0.180 0.000 1.012 94 K CA -0.534 55.561 56.287 -0.320 0.000 0.920 94 K CB 1.227 33.306 32.500 -0.702 0.000 1.033 94 K HN 0.464 nan 8.250 nan 0.000 0.478 95 C N 1.840 121.104 119.300 -0.059 0.000 2.535 95 C HA 0.547 5.007 4.460 -0.001 0.000 0.319 95 C C -1.199 173.840 174.990 0.082 0.000 1.171 95 C CA -0.504 58.531 59.018 0.028 0.000 1.394 95 C CB 0.762 28.503 27.740 0.003 0.000 1.990 95 C HN 0.492 nan 8.230 nan 0.000 0.466 96 V N 7.184 127.161 119.914 0.105 0.000 2.407 96 V HA 0.501 4.621 4.120 -0.001 0.000 0.291 96 V C -0.451 175.686 176.094 0.071 0.000 1.018 96 V CA -0.284 62.066 62.300 0.084 0.000 0.842 96 V CB 1.459 33.324 31.823 0.071 0.000 0.996 96 V HN 0.761 nan 8.190 nan 0.000 0.426 97 L N 6.092 127.348 121.223 0.055 0.000 2.325 97 L HA 0.617 4.956 4.340 -0.001 0.000 0.281 97 L C -0.570 176.325 176.870 0.041 0.000 1.004 97 L CA -0.470 54.401 54.840 0.052 0.000 0.823 97 L CB 2.050 44.128 42.059 0.032 0.000 1.236 97 L HN 0.470 nan 8.230 nan 0.000 0.415 98 I N 3.951 124.554 120.570 0.055 0.000 2.304 98 I HA 0.179 4.349 4.170 -0.001 0.000 0.291 98 I C -0.196 175.901 176.117 -0.033 0.000 1.018 98 I CA -0.391 60.931 61.300 0.037 0.000 1.260 98 I CB 0.970 39.025 38.000 0.092 0.000 1.390 98 I HN 0.534 nan 8.210 nan 0.000 0.475 99 Q N 7.028 126.801 119.800 -0.045 0.000 2.462 99 Q HA 0.367 4.706 4.340 -0.001 0.000 0.247 99 Q C -0.537 175.404 176.000 -0.098 0.000 1.044 99 Q CA -0.315 55.424 55.803 -0.106 0.000 0.803 99 Q CB 1.285 29.992 28.738 -0.050 0.000 1.190 99 Q HN 0.605 nan 8.270 nan 0.000 0.507 100 E N 0.965 121.040 120.200 -0.209 0.000 2.371 100 E HA 0.040 4.389 4.350 -0.001 0.000 0.257 100 E C -0.537 176.069 176.600 0.010 0.000 1.134 100 E CA -0.375 55.983 56.400 -0.070 0.000 0.919 100 E CB 0.697 30.419 29.700 0.037 0.000 1.025 100 E HN 0.250 nan 8.360 nan 0.000 0.438 101 D N 1.252 121.768 120.400 0.193 0.000 2.551 101 D HA 0.021 4.661 4.640 -0.001 0.000 0.223 101 D C -0.255 176.316 176.300 0.452 0.000 1.144 101 D CA -0.078 54.070 54.000 0.247 0.000 1.025 101 D CB -0.096 40.812 40.800 0.179 0.000 1.085 101 D HN 0.392 nan 8.370 nan 0.000 0.506 102 W N 1.997 123.445 121.300 0.247 0.000 2.770 102 W HA 0.135 4.795 4.660 -0.001 0.000 0.256 102 W C 0.073 176.759 176.519 0.278 0.000 1.291 102 W CA -0.101 57.449 57.345 0.341 0.000 1.396 102 W CB -0.055 29.703 29.460 0.497 0.000 1.114 102 W HN 0.032 nan 8.180 nan 0.000 0.637 103 V N 0.951 121.092 119.914 0.378 0.000 2.735 103 V HA 0.315 4.435 4.120 -0.001 0.000 0.310 103 V C -2.265 173.815 176.094 -0.023 0.000 1.061 103 V CA -2.303 60.081 62.300 0.140 0.000 0.913 103 V CB 1.997 33.880 31.823 0.100 0.000 1.005 103 V HN -0.382 nan 8.190 nan 0.000 0.428 104 P HA 0.334 nan 4.420 nan 0.000 0.274 104 P C -0.381 176.804 177.300 -0.192 0.000 1.291 104 P CA 0.038 63.087 63.100 -0.085 0.000 0.815 104 P CB 0.050 31.719 31.700 -0.052 0.000 0.897 105 I N 6.067 126.471 120.570 -0.276 0.000 2.452 105 I HA 0.123 4.292 4.170 -0.001 0.000 0.287 105 I C -1.635 174.345 176.117 -0.228 0.000 1.079 105 I CA -1.892 59.151 61.300 -0.429 0.000 1.387 105 I CB 0.104 37.818 38.000 -0.477 0.000 1.404 105 I HN 0.157 nan 8.210 nan 0.000 0.522 106 P HA -0.016 nan 4.420 nan 0.000 0.266 106 P C 0.606 177.842 177.300 -0.105 0.000 1.195 106 P CA -0.092 62.953 63.100 -0.091 0.000 0.768 106 P CB 0.734 32.418 31.700 -0.027 0.000 0.838 107 E N 3.354 123.500 120.200 -0.091 0.000 2.070 107 E HA -0.245 4.105 4.350 -0.001 0.000 0.197 107 E C 1.763 178.318 176.600 -0.075 0.000 1.004 107 E CA 2.161 58.516 56.400 -0.076 0.000 0.805 107 E CB -0.870 28.789 29.700 -0.068 0.000 0.744 107 E HN 0.470 nan 8.360 nan 0.000 0.451 108 A N 0.237 122.996 122.820 -0.102 0.000 2.178 108 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 108 A C 1.367 178.914 177.584 -0.062 0.000 1.157 108 A CA 1.454 53.434 52.037 -0.094 0.000 0.689 108 A CB -0.237 18.676 19.000 -0.145 0.000 0.787 108 A HN 0.220 nan 8.150 nan 0.000 0.465 109 E N -0.356 119.811 120.200 -0.055 0.000 2.526 109 E HA -0.012 4.337 4.350 -0.001 0.000 0.208 109 E C 1.473 178.083 176.600 0.017 0.000 0.997 109 E CA 0.531 56.928 56.400 -0.005 0.000 0.961 109 E CB -0.051 29.658 29.700 0.015 0.000 1.030 109 E HN 0.917 nan 8.360 nan 0.000 0.483 110 K N 1.085 121.475 120.400 -0.016 0.000 2.160 110 K HA -0.148 4.171 4.320 -0.001 0.000 0.206 110 K C 0.580 177.196 176.600 0.025 0.000 1.047 110 K CA 1.559 57.843 56.287 -0.005 0.000 0.930 110 K CB 0.039 32.526 32.500 -0.021 0.000 0.720 110 K HN -0.156 nan 8.250 nan 0.000 0.450 111 D N 0.360 120.773 120.400 0.022 0.000 2.340 111 D HA 0.059 4.699 4.640 -0.001 0.000 0.217 111 D C 1.186 177.506 176.300 0.034 0.000 1.081 111 D CA 0.189 54.204 54.000 0.025 0.000 0.842 111 D CB 1.089 41.897 40.800 0.014 0.000 0.934 111 D HN 0.119 nan 8.370 nan 0.000 0.511 112 V N -0.432 119.511 119.914 0.048 0.000 3.250 112 V HA -0.063 4.057 4.120 -0.001 0.000 0.240 112 V C 1.741 177.866 176.094 0.052 0.000 1.275 112 V CA -0.109 62.217 62.300 0.042 0.000 1.206 112 V CB -0.057 31.786 31.823 0.033 0.000 0.976 112 V HN 0.019 nan 8.190 nan 0.000 0.467 113 Y N 2.454 122.722 120.300 -0.054 0.000 2.102 113 Y HA -0.265 4.284 4.550 -0.001 0.000 0.280 113 Y C 2.121 178.004 175.900 -0.029 0.000 1.178 113 Y CA 2.327 60.385 58.100 -0.071 0.000 1.146 113 Y CB 0.020 38.421 38.460 -0.098 0.000 0.968 113 Y HN 0.317 nan 8.280 nan 0.000 0.504 114 N N -0.236 118.544 118.700 0.133 0.000 2.370 114 N HA 0.049 4.788 4.740 -0.001 0.000 0.198 114 N C 0.988 176.510 175.510 0.020 0.000 1.156 114 N CA 0.502 53.594 53.050 0.070 0.000 0.839 114 N CB 0.144 38.691 38.487 0.100 0.000 0.989 114 N HN 0.529 nan 8.380 nan 0.000 0.468 115 R N -0.428 120.074 120.500 0.004 0.000 2.383 115 R HA 0.141 4.481 4.340 -0.001 0.000 0.205 115 R C 1.121 177.416 176.300 -0.007 0.000 0.875 115 R CA 0.126 56.228 56.100 0.003 0.000 1.039 115 R CB 0.493 30.802 30.300 0.015 0.000 1.267 115 R HN 0.043 nan 8.270 nan 0.000 0.635 116 V N -1.450 118.450 119.914 -0.023 0.000 3.553 116 V HA 0.804 4.923 4.120 -0.001 0.000 0.287 116 V C 0.987 177.059 176.094 -0.037 0.000 1.111 116 V CA 0.068 62.358 62.300 -0.017 0.000 0.950 116 V CB 0.459 32.278 31.823 -0.008 0.000 1.243 116 V HN 0.475 nan 8.190 nan 0.000 0.443 117 G N 0.583 109.372 108.800 -0.018 0.000 2.574 117 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.286 117 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.286 117 G C 0.635 175.536 174.900 0.001 0.000 1.212 117 G CA 0.828 45.915 45.100 -0.021 0.000 0.979 117 G HN 1.038 nan 8.290 nan 0.000 0.557 118 N N -0.004 118.691 118.700 -0.009 0.000 2.120 118 N HA -0.061 4.679 4.740 -0.001 0.000 0.188 118 N C 2.385 177.904 175.510 0.016 0.000 1.024 118 N CA 1.529 54.592 53.050 0.022 0.000 0.852 118 N CB -0.216 38.286 38.487 0.024 0.000 1.003 118 N HN 0.557 nan 8.380 nan 0.000 0.424 119 I N 1.425 121.987 120.570 -0.013 0.000 2.493 119 I HA -0.212 3.958 4.170 -0.001 0.000 0.254 119 I C 2.365 178.485 176.117 0.005 0.000 1.160 119 I CA 1.140 62.435 61.300 -0.008 0.000 1.445 119 I CB 0.025 38.011 38.000 -0.024 0.000 1.086 119 I HN 0.180 nan 8.210 nan 0.000 0.433 120 E N 0.866 121.071 120.200 0.008 0.000 2.072 120 E HA -0.227 4.123 4.350 -0.001 0.000 0.191 120 E C 2.288 178.905 176.600 0.029 0.000 0.985 120 E CA 1.249 57.660 56.400 0.018 0.000 0.801 120 E CB -0.095 29.619 29.700 0.023 0.000 0.750 120 E HN 0.558 nan 8.360 nan 0.000 0.452 121 L N 0.563 121.814 121.223 0.045 0.000 2.046 121 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 121 L C 2.690 179.577 176.870 0.030 0.000 1.077 121 L CA 1.173 56.045 54.840 0.053 0.000 0.747 121 L CB -0.423 41.695 42.059 0.098 0.000 0.896 121 L HN 0.091 nan 8.230 nan 0.000 0.432 122 S N -0.390 115.325 115.700 0.025 0.000 2.382 122 S HA -0.139 4.331 4.470 -0.001 0.000 0.228 122 S C 2.070 176.676 174.600 0.010 0.000 1.027 122 S CA 1.095 59.304 58.200 0.015 0.000 0.991 122 S CB -0.198 63.011 63.200 0.014 0.000 0.823 122 S HN 0.356 nan 8.310 nan 0.000 0.469 123 R N 0.699 121.206 120.500 0.012 0.000 2.073 123 R HA 0.028 4.368 4.340 -0.001 0.000 0.234 123 R C 2.201 178.505 176.300 0.006 0.000 1.134 123 R CA 1.393 57.499 56.100 0.010 0.000 0.952 123 R CB -0.515 29.792 30.300 0.011 0.000 0.850 123 R HN 0.375 nan 8.270 nan 0.000 0.433 124 I N 0.589 121.163 120.570 0.008 0.000 2.264 124 I HA -0.289 3.881 4.170 -0.001 0.000 0.248 124 I C 1.994 178.109 176.117 -0.005 0.000 1.111 124 I CA 1.373 62.675 61.300 0.003 0.000 1.382 124 I CB -0.118 37.886 38.000 0.006 0.000 1.060 124 I HN 0.207 nan 8.210 nan 0.000 0.418 125 M N 0.195 119.792 119.600 -0.005 0.000 2.633 125 M HA 0.129 4.608 4.480 -0.001 0.000 0.226 125 M C 1.289 177.581 176.300 -0.014 0.000 1.137 125 M CA 0.616 55.908 55.300 -0.013 0.000 1.020 125 M CB 0.028 32.618 32.600 -0.015 0.000 1.675 125 M HN 0.456 nan 8.290 nan 0.000 0.500 126 G N 0.888 109.683 108.800 -0.009 0.000 2.143 126 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.248 126 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.248 126 G C 0.170 175.066 174.900 -0.008 0.000 0.991 126 G CA 0.135 45.229 45.100 -0.009 0.000 0.689 126 G HN 0.695 nan 8.290 nan 0.000 0.522 127 A N -0.291 122.528 122.820 -0.002 0.000 2.332 127 A HA 0.526 4.845 4.320 -0.001 0.000 0.258 127 A C 0.490 178.082 177.584 0.014 0.000 1.087 127 A CA 0.373 52.414 52.037 0.006 0.000 0.802 127 A CB 0.451 19.457 19.000 0.010 0.000 1.042 127 A HN 0.394 nan 8.150 nan 0.000 0.489 128 D N 1.846 122.262 120.400 0.026 0.000 2.402 128 D HA 0.299 4.939 4.640 -0.001 0.000 0.235 128 D C -0.683 175.634 176.300 0.029 0.000 1.226 128 D CA 0.126 54.145 54.000 0.031 0.000 0.918 128 D CB 0.131 40.959 40.800 0.047 0.000 1.043 128 D HN 0.090 nan 8.370 nan 0.000 0.506 129 V N 5.868 125.796 119.914 0.022 0.000 2.385 129 V HA 0.333 4.452 4.120 -0.001 0.000 0.269 129 V C 0.679 176.786 176.094 0.021 0.000 1.043 129 V CA -0.537 61.775 62.300 0.020 0.000 0.906 129 V CB 0.867 32.699 31.823 0.015 0.000 0.995 129 V HN 0.314 nan 8.190 nan 0.000 0.467 130 R N 3.883 124.396 120.500 0.022 0.000 2.343 130 R HA 0.611 4.951 4.340 -0.001 0.000 0.320 130 R C -1.262 175.052 176.300 0.022 0.000 0.956 130 R CA -0.708 55.407 56.100 0.024 0.000 0.836 130 R CB 2.034 32.350 30.300 0.027 0.000 1.151 130 R HN 0.477 nan 8.270 nan 0.000 0.450 131 V N 5.942 125.871 119.914 0.026 0.000 2.348 131 V HA 0.352 4.472 4.120 -0.001 0.000 0.270 131 V C 0.401 176.518 176.094 0.039 0.000 1.037 131 V CA -0.445 61.874 62.300 0.031 0.000 0.872 131 V CB 0.507 32.351 31.823 0.036 0.000 1.002 131 V HN 0.647 nan 8.190 nan 0.000 0.464 132 I N 1.033 121.629 120.570 0.044 0.000 3.067 132 I HA 0.690 4.859 4.170 -0.001 0.000 0.312 132 I C 0.598 176.760 176.117 0.075 0.000 1.073 132 I CA -0.801 60.533 61.300 0.056 0.000 1.016 132 I CB 2.155 40.190 38.000 0.059 0.000 1.227 132 I HN 0.214 nan 8.210 nan 0.000 0.456 133 E N 0.886 121.134 120.200 0.080 0.000 2.474 133 E HA 0.101 4.450 4.350 -0.001 0.000 0.194 133 E C -0.613 176.062 176.600 0.126 0.000 1.041 133 E CA 0.169 56.626 56.400 0.095 0.000 0.874 133 E CB -0.517 29.227 29.700 0.074 0.000 0.914 133 E HN 0.636 nan 8.360 nan 0.000 0.498 134 D N 0.960 121.444 120.400 0.140 0.000 2.449 134 D HA 0.201 4.841 4.640 -0.001 0.000 0.236 134 D C 0.839 177.300 176.300 0.267 0.000 1.149 134 D CA 0.522 54.626 54.000 0.173 0.000 0.878 134 D CB 0.609 41.513 40.800 0.173 0.000 1.198 134 D HN 0.022 nan 8.370 nan 0.000 0.446 135 G N 0.224 109.162 108.800 0.230 0.000 2.563 135 G HA2 0.304 4.263 3.960 -0.001 0.000 0.283 135 G HA3 0.304 4.263 3.960 -0.001 0.000 0.283 135 G C -0.685 174.349 174.900 0.224 0.000 1.309 135 G CA -0.676 44.584 45.100 0.267 0.000 1.022 135 G HN 0.402 nan 8.290 nan 0.000 0.501 136 F N 0.924 120.783 119.950 -0.153 0.000 2.495 136 F HA 0.443 4.970 4.527 -0.001 0.000 0.365 136 F C 0.039 175.452 175.800 -0.644 0.000 1.090 136 F CA -0.360 57.144 58.000 -0.827 0.000 1.235 136 F CB 0.780 39.463 39.000 -0.529 0.000 1.119 136 F HN 0.321 nan 8.300 nan 0.000 0.562 137 D N 6.167 125.507 120.400 -1.766 0.000 2.746 137 D HA 0.073 4.713 4.640 -0.001 0.000 0.211 137 D C 0.391 175.995 176.300 -1.159 0.000 1.242 137 D CA -0.290 52.980 54.000 -1.217 0.000 0.790 137 D CB 1.159 41.642 40.800 -0.529 0.000 1.744 137 D HN 0.661 nan 8.370 nan 0.000 0.520 138 I N 0.295 120.311 120.570 -0.924 0.000 3.428 138 I HA 0.315 4.485 4.170 -0.001 0.000 0.286 138 I C 0.925 176.861 176.117 -0.301 0.000 1.287 138 I CA 0.059 61.028 61.300 -0.551 0.000 1.396 138 I CB 0.052 37.834 38.000 -0.363 0.000 1.062 138 I HN 0.161 nan 8.210 nan 0.000 0.471 139 G N 1.314 109.946 108.800 -0.281 0.000 2.547 139 G HA2 0.424 4.383 3.960 -0.001 0.000 0.291 139 G HA3 0.424 4.383 3.960 -0.001 0.000 0.291 139 G C 0.081 174.900 174.900 -0.135 0.000 1.211 139 G CA -0.777 44.220 45.100 -0.172 0.000 0.950 139 G HN 0.014 nan 8.290 nan 0.000 0.504 140 M N 0.758 120.299 119.600 -0.099 0.000 2.248 140 M HA 0.107 4.586 4.480 -0.001 0.000 0.343 140 M C 0.418 176.703 176.300 -0.026 0.000 1.243 140 M CA 0.588 55.844 55.300 -0.073 0.000 1.025 140 M CB -0.015 32.569 32.600 -0.027 0.000 1.759 140 M HN 0.360 nan 8.290 nan 0.000 0.452 141 R N 2.318 122.827 120.500 0.015 0.000 2.604 141 R HA 0.318 4.658 4.340 -0.001 0.000 0.287 141 R C 0.819 177.208 176.300 0.148 0.000 0.970 141 R CA -0.649 55.501 56.100 0.084 0.000 0.946 141 R CB 1.070 31.443 30.300 0.122 0.000 1.127 141 R HN 0.633 nan 8.270 nan 0.000 0.473 142 K N 1.010 121.476 120.400 0.111 0.000 2.097 142 K HA -0.137 4.182 4.320 -0.001 0.000 0.205 142 K C 1.547 178.218 176.600 0.118 0.000 1.050 142 K CA 1.851 58.198 56.287 0.100 0.000 0.938 142 K CB 0.123 32.663 32.500 0.067 0.000 0.718 142 K HN 0.628 nan 8.250 nan 0.000 0.442 143 S N 0.266 116.048 115.700 0.137 0.000 2.383 143 S HA -0.194 4.275 4.470 -0.001 0.000 0.229 143 S C 1.875 176.570 174.600 0.157 0.000 1.030 143 S CA 0.992 59.269 58.200 0.129 0.000 1.002 143 S CB -0.696 62.584 63.200 0.133 0.000 0.829 143 S HN 0.406 nan 8.310 nan 0.000 0.467 144 F N 3.028 122.999 119.950 0.035 0.000 2.113 144 F HA 0.134 4.660 4.527 -0.001 0.000 0.297 144 F C 2.610 178.420 175.800 0.017 0.000 1.103 144 F CA 0.857 58.874 58.000 0.028 0.000 1.248 144 F CB -0.992 38.030 39.000 0.036 0.000 0.999 144 F HN 0.273 nan 8.300 nan 0.000 0.475 145 A N 0.584 123.484 122.820 0.132 0.000 1.908 145 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 145 A C 2.094 179.647 177.584 -0.052 0.000 1.181 145 A CA 2.021 54.063 52.037 0.009 0.000 0.627 145 A CB -1.007 18.034 19.000 0.068 0.000 0.818 145 A HN 0.522 nan 8.150 nan 0.000 0.445 146 N N 0.472 119.166 118.700 -0.010 0.000 2.084 146 N HA -0.116 4.623 4.740 -0.001 0.000 0.190 146 N C 1.886 177.364 175.510 -0.054 0.000 1.030 146 N CA 1.646 54.684 53.050 -0.020 0.000 0.849 146 N CB -0.672 37.821 38.487 0.009 0.000 1.012 146 N HN 0.471 nan 8.380 nan 0.000 0.423 147 A N 1.125 123.902 122.820 -0.072 0.000 1.972 147 A HA -0.055 4.265 4.320 -0.001 0.000 0.219 147 A C 2.362 179.858 177.584 -0.148 0.000 1.169 147 A CA 0.915 52.895 52.037 -0.095 0.000 0.635 147 A CB -0.613 18.335 19.000 -0.086 0.000 0.810 147 A HN 0.218 nan 8.150 nan 0.000 0.446 148 L N -1.477 119.615 121.223 -0.218 0.000 2.072 148 L HA -0.159 4.180 4.340 -0.001 0.000 0.205 148 L C 2.773 179.572 176.870 -0.119 0.000 1.079 148 L CA 1.439 56.154 54.840 -0.209 0.000 0.752 148 L CB -0.471 41.415 42.059 -0.289 0.000 0.906 148 L HN 0.389 nan 8.230 nan 0.000 0.436 149 Q N 0.694 120.436 119.800 -0.096 0.000 2.124 149 Q HA -0.249 4.091 4.340 -0.001 0.000 0.202 149 Q C 2.010 177.977 176.000 -0.056 0.000 0.977 149 Q CA 1.870 57.635 55.803 -0.063 0.000 0.850 149 Q CB -0.105 28.605 28.738 -0.047 0.000 0.901 149 Q HN 0.504 nan 8.270 nan 0.000 0.429 150 E N -0.531 119.636 120.200 -0.056 0.000 2.051 150 E HA -0.192 4.157 4.350 -0.001 0.000 0.192 150 E C 1.908 178.479 176.600 -0.049 0.000 0.991 150 E CA 1.184 57.557 56.400 -0.045 0.000 0.799 150 E CB -0.236 29.441 29.700 -0.038 0.000 0.748 150 E HN 0.462 nan 8.360 nan 0.000 0.449 151 L N 0.744 121.927 121.223 -0.066 0.000 2.017 151 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 151 L C 2.591 179.440 176.870 -0.036 0.000 1.073 151 L CA 1.773 56.579 54.840 -0.056 0.000 0.745 151 L CB -0.459 41.511 42.059 -0.149 0.000 0.894 151 L HN 0.203 nan 8.230 nan 0.000 0.432 152 E N -0.144 120.028 120.200 -0.046 0.000 2.110 152 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 152 E C 1.519 178.071 176.600 -0.080 0.000 0.988 152 E CA 1.192 57.564 56.400 -0.048 0.000 0.804 152 E CB -0.138 29.540 29.700 -0.037 0.000 0.745 152 E HN 0.458 nan 8.360 nan 0.000 0.458 153 D N 0.090 120.446 120.400 -0.073 0.000 2.371 153 D HA -0.039 4.600 4.640 -0.001 0.000 0.221 153 D C 1.216 177.453 176.300 -0.105 0.000 0.986 153 D CA 0.589 54.545 54.000 -0.074 0.000 0.899 153 D CB 0.192 40.961 40.800 -0.052 0.000 0.902 153 D HN 0.152 nan 8.370 nan 0.000 0.530 154 A N -0.611 122.115 122.820 -0.157 0.000 2.348 154 A HA 0.485 4.804 4.320 -0.001 0.000 0.224 154 A C 1.652 178.931 177.584 -0.508 0.000 1.227 154 A CA 0.714 52.605 52.037 -0.243 0.000 0.885 154 A CB 0.273 19.186 19.000 -0.144 0.000 0.933 154 A HN 0.174 nan 8.150 nan 0.000 0.506 155 G N -0.891 107.671 108.800 -0.398 0.000 2.159 155 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.227 155 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.227 155 G C 0.101 174.805 174.900 -0.326 0.000 0.986 155 G CA 0.227 45.120 45.100 -0.345 0.000 0.651 155 G HN 0.633 nan 8.290 nan 0.000 0.523 156 H N -0.203 118.862 119.070 -0.008 0.000 2.530 156 H HA 0.672 5.228 4.556 -0.001 0.000 0.342 156 H C 0.024 175.375 175.328 0.039 0.000 1.312 156 H CA -0.385 55.682 56.048 0.033 0.000 1.376 156 H CB 0.820 30.573 29.762 -0.016 0.000 1.692 156 H HN -0.037 nan 8.280 nan 0.000 0.622 157 K N 2.316 122.869 120.400 0.256 0.000 2.592 157 K HA 0.265 4.585 4.320 -0.001 0.000 0.212 157 K C -2.710 174.080 176.600 0.317 0.000 1.013 157 K CA -1.948 54.457 56.287 0.197 0.000 1.034 157 K CB 1.485 34.046 32.500 0.102 0.000 1.292 157 K HN 0.424 nan 8.250 nan 0.000 0.521 158 P HA 0.084 nan 4.420 nan 0.000 0.278 158 P C -0.909 176.535 177.300 0.240 0.000 1.238 158 P CA -0.379 62.847 63.100 0.210 0.000 0.794 158 P CB 0.711 32.432 31.700 0.036 0.000 0.955 159 Y N 4.898 125.229 120.300 0.052 0.000 2.334 159 Y HA 0.424 4.974 4.550 -0.001 0.000 0.336 159 Y C -2.376 173.490 175.900 -0.056 0.000 0.960 159 Y CA -2.794 55.204 58.100 -0.169 0.000 1.164 159 Y CB 1.418 39.585 38.460 -0.489 0.000 1.155 159 Y HN 0.245 nan 8.280 nan 0.000 0.478 160 P HA 0.340 nan 4.420 nan 0.000 0.287 160 P C -0.958 176.539 177.300 0.328 0.000 1.281 160 P CA 0.193 63.332 63.100 0.064 0.000 0.781 160 P CB 0.984 32.681 31.700 -0.006 0.000 0.903 161 I N 5.065 125.962 120.570 0.545 0.000 2.493 161 I HA 0.293 4.463 4.170 -0.001 0.000 0.279 161 I C -2.482 173.744 176.117 0.182 0.000 1.045 161 I CA -2.761 58.757 61.300 0.364 0.000 1.106 161 I CB 2.158 40.315 38.000 0.262 0.000 1.216 161 I HN 0.052 nan 8.210 nan 0.000 0.459 162 P HA 0.077 nan 4.420 nan 0.000 0.271 162 P C -0.085 177.084 177.300 -0.218 0.000 1.244 162 P CA -0.346 62.474 63.100 -0.466 0.000 0.793 162 P CB 0.588 32.118 31.700 -0.283 0.000 0.984 163 A N 1.503 124.197 122.820 -0.210 0.000 2.573 163 A HA 0.336 4.655 4.320 -0.001 0.000 0.250 163 A C 1.591 179.189 177.584 0.024 0.000 1.049 163 A CA 0.825 52.858 52.037 -0.008 0.000 0.767 163 A CB -1.825 17.270 19.000 0.159 0.000 0.965 163 A HN 0.892 nan 8.150 nan 0.000 0.514 164 G N 1.380 110.208 108.800 0.047 0.000 2.186 164 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.266 164 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.266 164 G C 1.000 175.911 174.900 0.017 0.000 0.982 164 G CA 0.676 45.795 45.100 0.032 0.000 0.670 164 G HN 2.108 nan 8.290 nan 0.000 0.533 165 C N -1.771 117.542 119.300 0.021 0.000 4.663 165 C HA -0.293 4.166 4.460 -0.001 0.000 0.272 165 C C 2.753 177.780 174.990 0.062 0.000 1.566 165 C CA 1.458 60.502 59.018 0.044 0.000 1.735 165 C CB -2.347 25.409 27.740 0.026 0.000 1.857 165 C HN 0.897 nan 8.230 nan 0.000 0.674 166 S N 0.322 116.035 115.700 0.023 0.000 2.365 166 S HA -0.205 4.264 4.470 -0.001 0.000 0.225 166 S C 1.407 176.016 174.600 0.014 0.000 1.039 166 S CA 1.993 60.196 58.200 0.006 0.000 1.033 166 S CB -0.186 62.999 63.200 -0.025 0.000 0.887 166 S HN 0.810 nan 8.310 nan 0.000 0.447 167 E N 0.113 120.315 120.200 0.003 0.000 2.476 167 E HA 0.018 4.367 4.350 -0.001 0.000 0.191 167 E C 0.382 176.989 176.600 0.012 0.000 1.064 167 E CA -0.155 56.239 56.400 -0.011 0.000 0.866 167 E CB 0.036 29.707 29.700 -0.047 0.000 0.952 167 E HN 0.504 nan 8.360 nan 0.000 0.492 168 H N 1.886 120.939 119.070 -0.028 0.000 2.707 168 H HA 0.012 4.568 4.556 -0.001 0.000 0.359 168 H C 1.248 176.551 175.328 -0.042 0.000 1.113 168 H CA 0.747 56.782 56.048 -0.022 0.000 1.422 168 H CB 1.225 31.005 29.762 0.031 0.000 1.443 168 H HN -0.082 nan 8.280 nan 0.000 0.591 169 K N 3.095 123.238 120.400 -0.428 0.000 2.089 169 K HA -0.221 4.099 4.320 -0.001 0.000 0.210 169 K C 0.390 177.026 176.600 0.059 0.000 1.048 169 K CA 1.823 57.941 56.287 -0.281 0.000 0.926 169 K CB -0.015 32.106 32.500 -0.632 0.000 0.714 169 K HN 0.522 nan 8.250 nan 0.000 0.448 170 Y N -0.445 120.109 120.300 0.422 0.000 2.524 170 Y HA 0.281 4.830 4.550 -0.001 0.000 0.266 170 Y C 1.791 177.743 175.900 0.086 0.000 1.180 170 Y CA -0.249 57.956 58.100 0.174 0.000 1.244 170 Y CB -0.007 38.570 38.460 0.195 0.000 1.125 170 Y HN 0.146 nan 8.280 nan 0.000 0.524 171 G N -0.034 108.932 108.800 0.276 0.000 2.498 171 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.219 171 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.219 171 G C 1.795 176.738 174.900 0.071 0.000 1.119 171 G CA 1.029 46.212 45.100 0.139 0.000 0.766 171 G HN 0.533 nan 8.290 nan 0.000 0.552 172 G N 0.036 108.851 108.800 0.024 0.000 2.887 172 G HA2 0.158 4.118 3.960 -0.001 0.000 0.211 172 G HA3 0.158 4.118 3.960 -0.001 0.000 0.211 172 G C 1.609 176.461 174.900 -0.081 0.000 1.152 172 G CA -0.087 44.997 45.100 -0.027 0.000 0.769 172 G HN 0.387 nan 8.290 nan 0.000 0.541 173 L N 0.949 122.058 121.223 -0.191 0.000 2.046 173 L HA -0.003 4.337 4.340 -0.001 0.000 0.208 173 L C 3.105 179.711 176.870 -0.440 0.000 1.077 173 L CA 1.237 55.793 54.840 -0.474 0.000 0.747 173 L CB -0.705 40.820 42.059 -0.889 0.000 0.896 173 L HN 0.289 nan 8.230 nan 0.000 0.432 174 G N -0.274 108.432 108.800 -0.156 0.000 2.469 174 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.220 174 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.220 174 G C 1.319 176.120 174.900 -0.164 0.000 1.136 174 G CA 0.612 45.725 45.100 0.022 0.000 0.759 174 G HN 0.258 nan 8.290 nan 0.000 0.562 175 F N -0.025 119.921 119.950 -0.006 0.000 2.811 175 F HA 0.177 4.704 4.527 -0.001 0.000 0.301 175 F C 2.386 178.227 175.800 0.069 0.000 1.151 175 F CA -0.081 57.931 58.000 0.021 0.000 1.412 175 F CB 0.459 39.376 39.000 -0.138 0.000 1.113 175 F HN -0.032 nan 8.300 nan 0.000 0.579 176 V N -0.644 119.302 119.914 0.054 0.000 2.407 176 V HA -0.146 3.974 4.120 -0.001 0.000 0.245 176 V C 2.624 178.766 176.094 0.080 0.000 1.041 176 V CA 1.915 64.243 62.300 0.046 0.000 1.040 176 V CB -1.142 30.640 31.823 -0.069 0.000 0.671 176 V HN 0.410 nan 8.190 nan 0.000 0.455 177 G N -0.684 108.130 108.800 0.024 0.000 2.422 177 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.218 177 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.218 177 G C 1.555 176.498 174.900 0.071 0.000 1.146 177 G CA 0.980 46.119 45.100 0.065 0.000 0.769 177 G HN 0.498 nan 8.290 nan 0.000 0.547 178 F N 2.444 122.326 119.950 -0.114 0.000 2.126 178 F HA 0.015 4.542 4.527 -0.001 0.000 0.299 178 F C 2.752 178.567 175.800 0.025 0.000 1.096 178 F CA 1.431 59.371 58.000 -0.100 0.000 1.255 178 F CB -0.293 38.618 39.000 -0.149 0.000 0.997 178 F HN 0.226 nan 8.300 nan 0.000 0.479 179 A N 0.299 123.310 122.820 0.319 0.000 1.883 179 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 179 A C 1.991 179.645 177.584 0.117 0.000 1.186 179 A CA 2.055 54.241 52.037 0.247 0.000 0.624 179 A CB -1.138 18.059 19.000 0.327 0.000 0.822 179 A HN 0.477 nan 8.150 nan 0.000 0.444 180 D N -0.316 120.174 120.400 0.150 0.000 2.123 180 D HA -0.154 4.486 4.640 -0.001 0.000 0.196 180 D C 1.872 178.157 176.300 -0.025 0.000 0.992 180 D CA 1.515 55.586 54.000 0.119 0.000 0.833 180 D CB -0.435 40.445 40.800 0.134 0.000 0.954 180 D HN 0.671 nan 8.370 nan 0.000 0.455 181 E N 0.123 120.266 120.200 -0.096 0.000 2.077 181 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 181 E C 2.292 178.777 176.600 -0.191 0.000 0.989 181 E CA 0.509 56.816 56.400 -0.156 0.000 0.800 181 E CB 0.138 29.698 29.700 -0.234 0.000 0.746 181 E HN 0.051 nan 8.360 nan 0.000 0.452 182 V N 1.092 120.843 119.914 -0.272 0.000 2.332 182 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 182 V C 2.171 178.206 176.094 -0.098 0.000 1.055 182 V CA 1.377 63.560 62.300 -0.196 0.000 1.038 182 V CB -0.314 31.385 31.823 -0.206 0.000 0.651 182 V HN 0.232 nan 8.190 nan 0.000 0.450 183 I N 0.745 121.209 120.570 -0.177 0.000 2.286 183 I HA -0.181 3.989 4.170 -0.001 0.000 0.248 183 I C 2.200 178.219 176.117 -0.164 0.000 1.115 183 I CA 1.408 62.554 61.300 -0.257 0.000 1.392 183 I CB -0.725 36.940 38.000 -0.558 0.000 1.065 183 I HN 0.348 nan 8.210 nan 0.000 0.418 184 N N 0.040 118.668 118.700 -0.120 0.000 2.171 184 N HA -0.155 4.585 4.740 -0.001 0.000 0.184 184 N C 1.821 177.289 175.510 -0.069 0.000 1.021 184 N CA 1.027 54.029 53.050 -0.080 0.000 0.854 184 N CB -0.350 38.103 38.487 -0.056 0.000 0.994 184 N HN 0.502 nan 8.380 nan 0.000 0.426 185 Q N 0.889 120.653 119.800 -0.060 0.000 2.170 185 Q HA -0.073 4.267 4.340 -0.001 0.000 0.203 185 Q C 1.656 177.628 176.000 -0.046 0.000 0.976 185 Q CA 0.919 56.704 55.803 -0.031 0.000 0.858 185 Q CB -0.049 28.688 28.738 -0.003 0.000 0.907 185 Q HN 0.497 nan 8.270 nan 0.000 0.433 186 E N -0.010 120.146 120.200 -0.072 0.000 2.085 186 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 186 E C 2.060 178.559 176.600 -0.167 0.000 0.994 186 E CA 1.436 57.717 56.400 -0.198 0.000 0.801 186 E CB -0.030 29.541 29.700 -0.215 0.000 0.743 186 E HN 0.150 nan 8.360 nan 0.000 0.453 187 V N 2.211 122.055 119.914 -0.117 0.000 2.295 187 V HA -0.269 3.851 4.120 -0.001 0.000 0.246 187 V C 2.369 178.418 176.094 -0.076 0.000 1.049 187 V CA 2.282 64.527 62.300 -0.092 0.000 1.024 187 V CB -0.685 31.095 31.823 -0.072 0.000 0.648 187 V HN 0.406 nan 8.190 nan 0.000 0.447 188 E N 0.176 120.339 120.200 -0.063 0.000 2.204 188 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 188 E C 2.070 178.641 176.600 -0.049 0.000 0.989 188 E CA 1.222 57.595 56.400 -0.045 0.000 0.824 188 E CB -0.299 29.383 29.700 -0.029 0.000 0.756 188 E HN 0.543 nan 8.360 nan 0.000 0.477 189 L N 0.172 121.349 121.223 -0.076 0.000 2.307 189 L HA 0.164 4.504 4.340 -0.001 0.000 0.211 189 L C 1.514 178.320 176.870 -0.108 0.000 1.099 189 L CA 0.578 55.366 54.840 -0.087 0.000 0.816 189 L CB -0.138 41.834 42.059 -0.144 0.000 0.952 189 L HN 0.466 nan 8.230 nan 0.000 0.455 190 G N 1.463 110.187 108.800 -0.127 0.000 2.160 190 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.244 190 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.244 190 G C 0.054 174.859 174.900 -0.158 0.000 1.022 190 G CA 0.561 45.592 45.100 -0.116 0.000 0.741 190 G HN 0.468 nan 8.290 nan 0.000 0.508 191 I N -4.615 115.800 120.570 -0.258 0.000 3.279 191 I HA 0.938 5.108 4.170 -0.001 0.000 0.315 191 I C -0.867 174.975 176.117 -0.459 0.000 1.187 191 I CA -1.706 59.392 61.300 -0.336 0.000 0.953 191 I CB 2.363 40.109 38.000 -0.425 0.000 1.279 191 I HN -0.040 nan 8.210 nan 0.000 0.465 192 K N 2.242 122.374 120.400 -0.448 0.000 2.397 192 K HA 0.467 4.786 4.320 -0.001 0.000 0.253 192 K C -2.026 174.304 176.600 -0.449 0.000 0.932 192 K CA -0.511 55.531 56.287 -0.409 0.000 0.795 192 K CB 1.558 33.944 32.500 -0.189 0.000 1.159 192 K HN 0.588 nan 8.250 nan 0.000 0.424 193 F N 3.211 123.107 119.950 -0.089 0.000 2.420 193 F HA 0.176 4.703 4.527 -0.001 0.000 0.352 193 F C 1.602 177.404 175.800 0.003 0.000 1.108 193 F CA -0.307 57.659 58.000 -0.058 0.000 1.162 193 F CB 0.890 39.857 39.000 -0.055 0.000 1.118 193 F HN 0.521 nan 8.300 nan 0.000 0.510 194 D N 1.829 122.345 120.400 0.193 0.000 2.162 194 D HA -0.034 4.606 4.640 -0.001 0.000 0.203 194 D C 0.614 177.046 176.300 0.220 0.000 0.967 194 D CA 1.341 55.444 54.000 0.171 0.000 0.840 194 D CB 0.433 41.329 40.800 0.160 0.000 0.972 194 D HN 0.308 nan 8.370 nan 0.000 0.482 195 K N 0.073 120.616 120.400 0.238 0.000 2.536 195 K HA 0.525 4.844 4.320 -0.001 0.000 0.269 195 K C -0.739 175.977 176.600 0.194 0.000 0.965 195 K CA -0.609 55.836 56.287 0.264 0.000 0.860 195 K CB 2.648 35.406 32.500 0.430 0.000 1.423 195 K HN -0.130 nan 8.250 nan 0.000 0.438 196 I N 1.319 121.998 120.570 0.182 0.000 2.466 196 I HA 0.341 4.510 4.170 -0.001 0.000 0.289 196 I C -0.638 175.553 176.117 0.123 0.000 1.026 196 I CA -1.212 60.159 61.300 0.118 0.000 1.078 196 I CB 2.162 40.239 38.000 0.129 0.000 1.249 196 I HN 0.032 nan 8.210 nan 0.000 0.429 197 V N 6.914 126.885 119.914 0.095 0.000 2.417 197 V HA 0.589 4.709 4.120 -0.001 0.000 0.291 197 V C -0.486 175.585 176.094 -0.039 0.000 1.024 197 V CA -0.663 61.699 62.300 0.103 0.000 0.861 197 V CB 2.284 34.233 31.823 0.209 0.000 0.985 197 V HN 0.492 nan 8.190 nan 0.000 0.436 198 V N 5.355 125.232 119.914 -0.061 0.000 2.891 198 V HA 0.462 4.582 4.120 -0.001 0.000 0.304 198 V C -0.256 175.776 176.094 -0.104 0.000 1.171 198 V CA -0.608 61.581 62.300 -0.184 0.000 0.943 198 V CB 1.935 33.602 31.823 -0.261 0.000 1.037 198 V HN 1.104 nan 8.190 nan 0.000 0.427 199 C N 6.302 125.532 119.300 -0.115 0.000 2.689 199 C HA 0.664 5.123 4.460 -0.001 0.000 0.409 199 C C 0.391 175.370 174.990 -0.017 0.000 1.293 199 C CA 0.130 59.145 59.018 -0.006 0.000 2.136 199 C CB -0.299 27.470 27.740 0.048 0.000 2.719 199 C HN 1.136 nan 8.230 nan 0.000 0.644 200 C N 5.939 125.281 119.300 0.071 0.000 2.551 200 C HA 0.708 5.168 4.460 -0.001 0.000 0.332 200 C C 0.319 175.396 174.990 0.145 0.000 1.139 200 C CA -0.333 58.722 59.018 0.062 0.000 1.328 200 C CB 0.428 28.215 27.740 0.078 0.000 1.903 200 C HN 0.912 nan 8.230 nan 0.000 0.459 201 V N 3.413 123.413 119.914 0.144 0.000 4.178 201 V HA 0.128 4.248 4.120 -0.001 0.000 0.173 201 V C 2.195 178.351 176.094 0.103 0.000 1.265 201 V CA 1.208 63.630 62.300 0.203 0.000 1.269 201 V CB -0.122 31.945 31.823 0.405 0.000 1.466 201 V HN 0.820 nan 8.190 nan 0.000 0.573 202 T N -1.568 113.030 114.554 0.073 0.000 3.055 202 T HA 0.279 4.629 4.350 -0.001 0.000 0.265 202 T C 1.542 176.225 174.700 -0.029 0.000 1.111 202 T CA 1.754 63.856 62.100 0.003 0.000 1.118 202 T CB 0.627 69.504 68.868 0.014 0.000 0.909 202 T HN 1.346 nan 8.240 nan 0.000 0.501 203 G N 1.161 109.936 108.800 -0.043 0.000 2.308 203 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.221 203 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.221 203 G C 1.338 176.143 174.900 -0.159 0.000 1.032 203 G CA 0.764 45.809 45.100 -0.092 0.000 0.623 203 G HN 1.155 nan 8.290 nan 0.000 0.506 204 S N 0.260 115.881 115.700 -0.132 0.000 2.474 204 S HA 0.025 4.494 4.470 -0.001 0.000 0.235 204 S C 2.073 176.548 174.600 -0.209 0.000 0.997 204 S CA 2.245 60.364 58.200 -0.134 0.000 0.949 204 S CB -0.483 62.689 63.200 -0.048 0.000 0.766 204 S HN 0.603 nan 8.310 nan 0.000 0.517 205 T N 2.460 116.791 114.554 -0.371 0.000 2.643 205 T HA -0.086 4.264 4.350 -0.001 0.000 0.264 205 T C 1.993 176.321 174.700 -0.621 0.000 1.045 205 T CA 2.043 63.642 62.100 -0.834 0.000 1.155 205 T CB -1.149 67.094 68.868 -1.042 0.000 0.863 205 T HN 0.532 nan 8.240 nan 0.000 0.420 206 T N 2.086 116.359 114.554 -0.469 0.000 2.684 206 T HA -0.093 4.256 4.350 -0.001 0.000 0.267 206 T C 2.357 176.810 174.700 -0.412 0.000 1.036 206 T CA 1.331 63.186 62.100 -0.408 0.000 1.148 206 T CB -0.635 68.003 68.868 -0.384 0.000 0.863 206 T HN 0.427 nan 8.240 nan 0.000 0.436 207 A N 1.227 123.806 122.820 -0.403 0.000 1.902 207 A HA 0.091 4.411 4.320 -0.001 0.000 0.217 207 A C 2.624 180.036 177.584 -0.286 0.000 1.181 207 A CA 1.921 53.716 52.037 -0.404 0.000 0.623 207 A CB -1.324 17.488 19.000 -0.314 0.000 0.818 207 A HN 0.525 nan 8.150 nan 0.000 0.443 208 G N -0.010 108.693 108.800 -0.162 0.000 2.402 208 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.216 208 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.216 208 G C 1.498 176.402 174.900 0.007 0.000 1.162 208 G CA 1.097 46.177 45.100 -0.034 0.000 0.777 208 G HN 0.498 nan 8.290 nan 0.000 0.539 209 I N 0.214 120.773 120.570 -0.019 0.000 2.315 209 I HA -0.076 4.093 4.170 -0.001 0.000 0.248 209 I C 2.668 178.787 176.117 0.003 0.000 1.117 209 I CA 0.418 61.750 61.300 0.052 0.000 1.404 209 I CB -0.216 37.764 38.000 -0.033 0.000 1.071 209 I HN 0.127 nan 8.210 nan 0.000 0.419 210 L N 0.749 121.879 121.223 -0.155 0.000 1.976 210 L HA -0.206 4.134 4.340 -0.001 0.000 0.209 210 L C 2.918 179.740 176.870 -0.080 0.000 1.071 210 L CA 1.611 56.332 54.840 -0.198 0.000 0.746 210 L CB -0.700 41.005 42.059 -0.589 0.000 0.890 210 L HN 0.232 nan 8.230 nan 0.000 0.432 211 A N 0.063 122.767 122.820 -0.193 0.000 1.933 211 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 211 A C 2.354 179.991 177.584 0.087 0.000 1.175 211 A CA 1.785 53.847 52.037 0.043 0.000 0.628 211 A CB -1.292 17.691 19.000 -0.027 0.000 0.814 211 A HN 0.489 nan 8.150 nan 0.000 0.444 212 G N -1.085 107.752 108.800 0.062 0.000 2.418 212 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.217 212 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.217 212 G C 1.423 176.430 174.900 0.178 0.000 1.158 212 G CA 1.209 46.374 45.100 0.110 0.000 0.771 212 G HN 0.356 nan 8.290 nan 0.000 0.545 213 M N 1.069 120.797 119.600 0.213 0.000 2.419 213 M HA 0.216 4.696 4.480 -0.001 0.000 0.264 213 M C 2.805 179.221 176.300 0.193 0.000 1.082 213 M CA 0.619 56.094 55.300 0.292 0.000 1.119 213 M CB -0.803 31.933 32.600 0.227 0.000 1.398 213 M HN 0.301 nan 8.290 nan 0.000 0.453 214 A N -0.180 122.709 122.820 0.116 0.000 2.121 214 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 214 A C 2.035 179.581 177.584 -0.063 0.000 1.154 214 A CA 0.947 52.995 52.037 0.019 0.000 0.679 214 A CB -0.534 18.518 19.000 0.088 0.000 0.795 214 A HN 0.572 nan 8.150 nan 0.000 0.458 215 Q N -1.803 117.888 119.800 -0.181 0.000 2.364 215 Q HA -0.128 4.211 4.340 -0.001 0.000 0.207 215 Q C 0.344 176.017 176.000 -0.545 0.000 0.970 215 Q CA 1.182 56.728 55.803 -0.428 0.000 0.888 215 Q CB -0.115 28.180 28.738 -0.740 0.000 0.951 215 Q HN 0.909 nan 8.270 nan 0.000 0.469 216 Y N -1.653 118.670 120.300 0.037 0.000 2.557 216 Y HA 0.334 4.884 4.550 -0.001 0.000 0.247 216 Y C 1.219 177.133 175.900 0.024 0.000 1.164 216 Y CA -0.029 58.090 58.100 0.031 0.000 1.218 216 Y CB 0.826 39.309 38.460 0.038 0.000 1.210 216 Y HN 0.060 nan 8.280 nan 0.000 0.529 217 G N 1.368 110.220 108.800 0.087 0.000 2.198 217 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.260 217 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.260 217 G C 0.849 175.793 174.900 0.074 0.000 1.025 217 G CA 0.309 45.438 45.100 0.050 0.000 0.769 217 G HN 0.481 nan 8.290 nan 0.000 0.507 218 R N -0.167 120.404 120.500 0.118 0.000 2.613 218 R HA 0.128 4.467 4.340 -0.001 0.000 0.361 218 R C 2.333 178.710 176.300 0.129 0.000 1.072 218 R CA 0.313 56.491 56.100 0.129 0.000 1.089 218 R CB 0.142 30.541 30.300 0.165 0.000 1.343 218 R HN 0.556 nan 8.270 nan 0.000 0.571 219 Q N 0.461 120.316 119.800 0.092 0.000 2.234 219 Q HA -0.192 4.148 4.340 -0.001 0.000 0.206 219 Q C 0.107 176.201 176.000 0.157 0.000 0.980 219 Q CA 1.599 57.483 55.803 0.135 0.000 0.869 219 Q CB -0.066 28.765 28.738 0.156 0.000 0.912 219 Q HN 0.141 nan 8.270 nan 0.000 0.436 220 D N 1.389 121.869 120.400 0.133 0.000 2.378 220 D HA -0.070 4.569 4.640 -0.001 0.000 0.222 220 D C 0.707 177.110 176.300 0.173 0.000 0.980 220 D CA 0.701 54.794 54.000 0.155 0.000 0.907 220 D CB -0.123 40.752 40.800 0.126 0.000 0.899 220 D HN 0.301 nan 8.370 nan 0.000 0.527 221 D N -0.349 120.152 120.400 0.168 0.000 2.269 221 D HA -0.045 4.595 4.640 -0.001 0.000 0.208 221 D C 0.346 176.768 176.300 0.203 0.000 0.963 221 D CA 0.273 54.386 54.000 0.188 0.000 0.864 221 D CB 0.248 41.154 40.800 0.176 0.000 0.936 221 D HN 0.048 nan 8.370 nan 0.000 0.505 222 V N 1.837 121.860 119.914 0.183 0.000 2.508 222 V HA 0.127 4.246 4.120 -0.001 0.000 0.281 222 V C 0.497 176.707 176.094 0.195 0.000 1.041 222 V CA 0.004 62.402 62.300 0.163 0.000 1.016 222 V CB 1.000 32.888 31.823 0.108 0.000 0.984 222 V HN -0.029 nan 8.190 nan 0.000 0.478 223 I N 4.580 125.257 120.570 0.178 0.000 2.439 223 I HA 0.597 4.766 4.170 -0.001 0.000 0.283 223 I C 0.253 176.453 176.117 0.138 0.000 1.023 223 I CA -0.326 61.080 61.300 0.176 0.000 1.100 223 I CB 1.608 39.714 38.000 0.177 0.000 1.238 223 I HN 0.671 nan 8.210 nan 0.000 0.445 224 A N 7.624 130.549 122.820 0.175 0.000 2.303 224 A HA 0.806 5.125 4.320 -0.001 0.000 0.317 224 A C -0.480 177.191 177.584 0.146 0.000 1.149 224 A CA -0.446 51.681 52.037 0.151 0.000 0.822 224 A CB 0.771 19.919 19.000 0.247 0.000 1.131 224 A HN 0.550 nan 8.150 nan 0.000 0.493 225 I N 2.254 122.899 120.570 0.124 0.000 2.355 225 I HA 0.195 4.364 4.170 -0.001 0.000 0.288 225 I C -0.259 175.951 176.117 0.156 0.000 0.999 225 I CA -0.404 60.988 61.300 0.154 0.000 1.163 225 I CB 1.008 39.090 38.000 0.137 0.000 1.316 225 I HN 0.786 nan 8.210 nan 0.000 0.454 226 D N 4.993 125.493 120.400 0.165 0.000 2.382 226 D HA 0.417 5.057 4.640 -0.001 0.000 0.245 226 D C 0.515 176.917 176.300 0.169 0.000 1.120 226 D CA 0.102 54.198 54.000 0.160 0.000 0.890 226 D CB 1.411 42.292 40.800 0.134 0.000 1.201 226 D HN 0.681 nan 8.370 nan 0.000 0.433 227 A N 2.066 124.989 122.820 0.172 0.000 2.600 227 A HA 0.134 4.454 4.320 -0.001 0.000 0.252 227 A C 1.498 179.185 177.584 0.172 0.000 1.200 227 A CA 0.403 52.515 52.037 0.125 0.000 0.981 227 A CB -0.250 18.804 19.000 0.089 0.000 1.207 227 A HN 0.487 nan 8.150 nan 0.000 0.577 228 S N -1.853 113.989 115.700 0.236 0.000 2.425 228 S HA 0.072 4.542 4.470 -0.001 0.000 0.225 228 S C 0.833 175.620 174.600 0.311 0.000 1.024 228 S CA 1.036 59.409 58.200 0.288 0.000 0.951 228 S CB -0.493 62.894 63.200 0.311 0.000 0.796 228 S HN 1.218 nan 8.310 nan 0.000 0.498 229 F N 2.123 122.118 119.950 0.075 0.000 2.914 229 F HA -0.228 4.299 4.527 -0.001 0.000 0.304 229 F C 0.544 176.390 175.800 0.076 0.000 0.712 229 F CA 1.207 59.239 58.000 0.054 0.000 1.211 229 F CB -1.904 37.108 39.000 0.019 0.000 1.515 229 F HN 0.500 nan 8.300 nan 0.000 0.350 230 T N -3.703 110.918 114.554 0.111 0.000 3.393 230 T HA 0.393 4.743 4.350 -0.001 0.000 0.255 230 T C 1.229 175.921 174.700 -0.014 0.000 1.008 230 T CA 0.452 62.566 62.100 0.022 0.000 1.053 230 T CB 0.697 69.621 68.868 0.095 0.000 1.120 230 T HN 0.229 nan 8.240 nan 0.000 0.538 231 S N 1.850 117.522 115.700 -0.047 0.000 2.444 231 S HA -0.338 4.131 4.470 -0.001 0.000 0.274 231 S C 1.959 176.531 174.600 -0.046 0.000 1.130 231 S CA 2.507 60.681 58.200 -0.044 0.000 1.243 231 S CB -0.418 62.727 63.200 -0.092 0.000 1.166 231 S HN 0.743 nan 8.310 nan 0.000 0.439 232 E N 0.769 120.929 120.200 -0.067 0.000 2.058 232 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 232 E C 2.141 178.718 176.600 -0.038 0.000 0.997 232 E CA 1.855 58.220 56.400 -0.059 0.000 0.801 232 E CB -0.219 29.442 29.700 -0.065 0.000 0.746 232 E HN 0.801 nan 8.360 nan 0.000 0.450 233 K N -0.853 119.523 120.400 -0.040 0.000 2.148 233 K HA -0.034 4.286 4.320 -0.001 0.000 0.204 233 K C 2.022 178.613 176.600 -0.016 0.000 1.050 233 K CA 1.659 57.922 56.287 -0.040 0.000 0.942 233 K CB -0.356 32.101 32.500 -0.072 0.000 0.724 233 K HN -0.064 nan 8.250 nan 0.000 0.446 234 T N 1.496 116.054 114.554 0.006 0.000 2.708 234 T HA -0.148 4.201 4.350 -0.001 0.000 0.266 234 T C 1.782 176.553 174.700 0.118 0.000 1.037 234 T CA 1.780 63.911 62.100 0.052 0.000 1.146 234 T CB -0.134 68.784 68.868 0.082 0.000 0.865 234 T HN 0.409 nan 8.240 nan 0.000 0.435 235 K N 1.029 121.484 120.400 0.091 0.000 2.026 235 K HA -0.208 4.111 4.320 -0.001 0.000 0.208 235 K C 2.349 179.061 176.600 0.188 0.000 1.048 235 K CA 1.907 58.274 56.287 0.134 0.000 0.929 235 K CB -0.065 32.358 32.500 -0.129 0.000 0.713 235 K HN 0.440 nan 8.250 nan 0.000 0.439 236 E N 0.532 120.779 120.200 0.079 0.000 2.106 236 E HA -0.273 4.076 4.350 -0.001 0.000 0.192 236 E C 2.036 178.673 176.600 0.061 0.000 0.984 236 E CA 1.618 58.058 56.400 0.067 0.000 0.806 236 E CB -0.299 29.413 29.700 0.021 0.000 0.750 236 E HN 0.508 nan 8.360 nan 0.000 0.458 237 Q N 0.025 119.848 119.800 0.040 0.000 2.083 237 Q HA -0.099 4.240 4.340 -0.001 0.000 0.198 237 Q C 1.764 177.769 176.000 0.008 0.000 0.969 237 Q CA 1.990 57.798 55.803 0.007 0.000 0.838 237 Q CB -0.186 28.538 28.738 -0.023 0.000 0.900 237 Q HN 0.374 nan 8.270 nan 0.000 0.436 238 T N 1.262 115.844 114.554 0.046 0.000 2.746 238 T HA -0.118 4.232 4.350 -0.001 0.000 0.267 238 T C 1.591 176.241 174.700 -0.082 0.000 1.039 238 T CA 0.885 62.957 62.100 -0.046 0.000 1.142 238 T CB -0.128 68.710 68.868 -0.049 0.000 0.866 238 T HN 0.141 nan 8.240 nan 0.000 0.444 239 L N 1.176 122.458 121.223 0.099 0.000 2.046 239 L HA 0.046 4.386 4.340 -0.001 0.000 0.208 239 L C 2.530 179.429 176.870 0.047 0.000 1.077 239 L CA 1.566 56.472 54.840 0.111 0.000 0.747 239 L CB -0.926 41.269 42.059 0.225 0.000 0.896 239 L HN 0.180 nan 8.230 nan 0.000 0.432 240 R N -0.468 120.053 120.500 0.036 0.000 2.096 240 R HA -0.135 4.204 4.340 -0.001 0.000 0.235 240 R C 2.287 178.583 176.300 -0.006 0.000 1.127 240 R CA 1.507 57.620 56.100 0.022 0.000 0.968 240 R CB -0.214 30.093 30.300 0.012 0.000 0.861 240 R HN 0.331 nan 8.270 nan 0.000 0.440 241 I N 0.512 121.056 120.570 -0.043 0.000 2.353 241 I HA -0.128 4.042 4.170 -0.001 0.000 0.248 241 I C 2.524 178.580 176.117 -0.102 0.000 1.119 241 I CA 0.956 62.217 61.300 -0.065 0.000 1.417 241 I CB -0.308 37.642 38.000 -0.084 0.000 1.078 241 I HN 0.290 nan 8.210 nan 0.000 0.421 242 A N 1.179 123.890 122.820 -0.181 0.000 1.883 242 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 242 A C 2.120 179.643 177.584 -0.102 0.000 1.186 242 A CA 1.946 53.787 52.037 -0.326 0.000 0.624 242 A CB -0.722 17.862 19.000 -0.693 0.000 0.822 242 A HN 0.410 nan 8.150 nan 0.000 0.444 243 N N 0.494 119.231 118.700 0.062 0.000 2.084 243 N HA -0.143 4.596 4.740 -0.001 0.000 0.190 243 N C 1.449 177.022 175.510 0.106 0.000 1.030 243 N CA 1.482 54.645 53.050 0.188 0.000 0.849 243 N CB -0.569 38.022 38.487 0.172 0.000 1.012 243 N HN 0.469 nan 8.380 nan 0.000 0.423 244 N N 0.574 119.304 118.700 0.051 0.000 2.104 244 N HA -0.090 4.649 4.740 -0.001 0.000 0.190 244 N C 1.659 177.190 175.510 0.034 0.000 1.024 244 N CA 1.204 54.278 53.050 0.040 0.000 0.853 244 N CB -0.761 37.737 38.487 0.018 0.000 1.008 244 N HN 0.243 nan 8.380 nan 0.000 0.424 245 T N 1.068 115.622 114.554 0.001 0.000 2.821 245 T HA 0.004 4.353 4.350 -0.001 0.000 0.267 245 T C 1.973 176.675 174.700 0.003 0.000 1.046 245 T CA 1.139 63.219 62.100 -0.034 0.000 1.139 245 T CB -0.264 68.554 68.868 -0.082 0.000 0.871 245 T HN 0.336 nan 8.240 nan 0.000 0.454 246 A N 1.939 124.802 122.820 0.071 0.000 1.908 246 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 246 A C 2.260 179.909 177.584 0.109 0.000 1.181 246 A CA 1.568 53.691 52.037 0.143 0.000 0.627 246 A CB -0.421 18.765 19.000 0.310 0.000 0.818 246 A HN 0.430 nan 8.150 nan 0.000 0.445 247 K N -0.494 119.967 120.400 0.102 0.000 2.097 247 K HA -0.037 4.283 4.320 -0.001 0.000 0.206 247 K C 1.891 178.559 176.600 0.113 0.000 1.049 247 K CA 1.261 57.605 56.287 0.095 0.000 0.933 247 K CB -0.395 32.156 32.500 0.085 0.000 0.717 247 K HN 0.482 nan 8.250 nan 0.000 0.442 248 L N 1.028 122.319 121.223 0.114 0.000 2.046 248 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 248 L C 2.288 179.324 176.870 0.277 0.000 1.077 248 L CA 1.174 56.135 54.840 0.201 0.000 0.747 248 L CB -0.445 41.638 42.059 0.040 0.000 0.896 248 L HN 0.282 nan 8.230 nan 0.000 0.432 249 I N -3.924 116.728 120.570 0.137 0.000 3.793 249 I HA 0.336 4.506 4.170 -0.001 0.000 0.315 249 I C 1.286 177.469 176.117 0.109 0.000 1.275 249 I CA 0.613 62.006 61.300 0.155 0.000 1.214 249 I CB -0.016 38.012 38.000 0.047 0.000 1.018 249 I HN 0.246 nan 8.210 nan 0.000 0.439 250 G N 1.352 110.211 108.800 0.098 0.000 2.175 250 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.244 250 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.244 250 G C 0.170 175.100 174.900 0.051 0.000 0.982 250 G CA 0.068 45.208 45.100 0.067 0.000 0.641 250 G HN 0.277 nan 8.290 nan 0.000 0.527 251 V N 1.285 121.235 119.914 0.060 0.000 2.508 251 V HA 0.226 4.346 4.120 -0.001 0.000 0.281 251 V C 1.481 177.619 176.094 0.073 0.000 1.041 251 V CA 0.811 63.148 62.300 0.062 0.000 1.016 251 V CB 1.346 33.225 31.823 0.094 0.000 0.984 251 V HN 0.510 nan 8.190 nan 0.000 0.478 252 E N 2.536 122.767 120.200 0.052 0.000 2.230 252 E HA -0.040 4.310 4.350 -0.001 0.000 0.192 252 E C 0.883 177.488 176.600 0.009 0.000 0.987 252 E CA -0.041 56.377 56.400 0.031 0.000 0.841 252 E CB 0.107 29.816 29.700 0.014 0.000 0.783 252 E HN 0.742 nan 8.360 nan 0.000 0.481 253 H N 2.179 121.189 119.070 -0.100 0.000 3.064 253 H HA -0.034 4.521 4.556 -0.001 0.000 0.329 253 H C -0.275 174.868 175.328 -0.308 0.000 1.020 253 H CA 0.976 56.882 56.048 -0.237 0.000 1.402 253 H CB 0.477 30.026 29.762 -0.355 0.000 1.379 253 H HN 0.070 nan 8.280 nan 0.000 0.594 254 E N 5.251 125.000 120.200 -0.752 0.000 2.151 254 E HA 0.171 4.520 4.350 -0.001 0.000 0.275 254 E C -1.042 175.223 176.600 -0.557 0.000 0.936 254 E CA -0.793 55.349 56.400 -0.431 0.000 0.777 254 E CB 0.574 30.122 29.700 -0.254 0.000 1.108 254 E HN 0.351 nan 8.360 nan 0.000 0.401 255 F N 3.982 123.946 119.950 0.024 0.000 2.424 255 F HA 0.275 4.801 4.527 -0.001 0.000 0.356 255 F C 1.176 177.027 175.800 0.084 0.000 1.110 255 F CA -0.241 57.834 58.000 0.124 0.000 1.161 255 F CB 1.199 40.299 39.000 0.167 0.000 1.115 255 F HN 0.463 nan 8.300 nan 0.000 0.507 256 K N 0.598 121.122 120.400 0.206 0.000 2.391 256 K HA 0.174 4.493 4.320 -0.001 0.000 0.197 256 K C -0.497 176.202 176.600 0.165 0.000 1.087 256 K CA 0.028 56.398 56.287 0.137 0.000 1.012 256 K CB 0.584 33.115 32.500 0.053 0.000 0.925 256 K HN 0.574 nan 8.250 nan 0.000 0.547 257 D N -0.776 119.775 120.400 0.252 0.000 2.755 257 D HA 0.314 4.954 4.640 -0.001 0.000 0.277 257 D C -1.829 174.690 176.300 0.365 0.000 1.261 257 D CA -0.708 53.415 54.000 0.204 0.000 0.759 257 D CB 1.151 42.000 40.800 0.082 0.000 1.279 257 D HN -0.103 nan 8.370 nan 0.000 0.420 258 F N -1.776 118.248 119.950 0.122 0.000 2.741 258 F HA 0.590 5.117 4.527 -0.001 0.000 0.311 258 F C -0.976 174.878 175.800 0.089 0.000 1.149 258 F CA -0.892 57.182 58.000 0.124 0.000 0.930 258 F CB 1.185 40.252 39.000 0.111 0.000 1.312 258 F HN 0.082 nan 8.300 nan 0.000 0.450 259 T N 3.378 118.078 114.554 0.243 0.000 2.738 259 T HA 0.441 4.790 4.350 -0.001 0.000 0.293 259 T C -0.821 173.943 174.700 0.107 0.000 0.913 259 T CA 0.162 62.334 62.100 0.119 0.000 1.103 259 T CB 0.310 69.290 68.868 0.187 0.000 0.880 259 T HN 0.623 nan 8.240 nan 0.000 0.526 260 L N 4.640 125.808 121.223 -0.092 0.000 2.454 260 L HA 0.372 4.712 4.340 -0.001 0.000 0.258 260 L C -0.536 176.324 176.870 -0.016 0.000 1.025 260 L CA -0.601 54.212 54.840 -0.046 0.000 0.901 260 L CB 1.051 42.960 42.059 -0.251 0.000 1.210 260 L HN 0.441 nan 8.230 nan 0.000 0.457 261 D N 1.922 122.350 120.400 0.047 0.000 2.417 261 D HA 0.096 4.735 4.640 -0.001 0.000 0.250 261 D C 0.729 177.069 176.300 0.066 0.000 1.166 261 D CA 0.492 54.525 54.000 0.055 0.000 0.881 261 D CB 1.466 42.342 40.800 0.127 0.000 1.164 261 D HN 0.661 nan 8.370 nan 0.000 0.467 262 T N 0.678 115.226 114.554 -0.010 0.000 3.129 262 T HA 0.195 4.544 4.350 -0.001 0.000 0.267 262 T C 1.233 175.887 174.700 -0.078 0.000 1.018 262 T CA -0.377 61.719 62.100 -0.006 0.000 0.903 262 T CB 0.046 68.895 68.868 -0.032 0.000 1.067 262 T HN 0.311 nan 8.240 nan 0.000 0.549 263 R N -0.028 120.281 120.500 -0.319 0.000 2.307 263 R HA 0.233 4.572 4.340 -0.001 0.000 0.199 263 R C 0.209 176.050 176.300 -0.764 0.000 1.000 263 R CA 0.720 56.428 56.100 -0.654 0.000 1.023 263 R CB -0.230 29.432 30.300 -1.063 0.000 0.908 263 R HN 0.459 nan 8.270 nan 0.000 0.473 264 F N -1.662 118.388 119.950 0.167 0.000 2.746 264 F HA 0.373 4.900 4.527 -0.001 0.000 0.320 264 F C 1.796 177.547 175.800 -0.082 0.000 1.097 264 F CA -0.394 57.645 58.000 0.065 0.000 1.195 264 F CB 0.181 39.183 39.000 0.004 0.000 1.056 264 F HN -0.109 nan 8.300 nan 0.000 0.562 265 A N 0.307 123.225 122.820 0.163 0.000 2.015 265 A HA -0.074 4.245 4.320 -0.001 0.000 0.219 265 A C 0.849 178.345 177.584 -0.148 0.000 1.163 265 A CA 0.323 52.420 52.037 0.101 0.000 0.646 265 A CB -1.382 17.809 19.000 0.318 0.000 0.806 265 A HN 0.464 nan 8.150 nan 0.000 0.448 266 Y N -1.165 119.056 120.300 -0.132 0.000 2.607 266 Y HA 0.313 4.863 4.550 -0.001 0.000 0.348 266 Y C -1.530 174.118 175.900 -0.420 0.000 1.261 266 Y CA -1.637 56.125 58.100 -0.563 0.000 1.480 266 Y CB -0.043 38.308 38.460 -0.181 0.000 1.358 266 Y HN 0.006 nan 8.280 nan 0.000 0.630 267 P HA 0.098 nan 4.420 nan 0.000 0.245 267 P C -0.402 176.331 177.300 -0.945 0.000 1.206 267 P CA 0.779 63.582 63.100 -0.495 0.000 0.781 267 P CB -0.191 31.403 31.700 -0.176 0.000 0.994 268 C N -3.938 114.859 119.300 -0.837 0.000 3.034 268 C HA 0.378 4.837 4.460 -0.001 0.000 0.336 268 C C -0.815 173.959 174.990 -0.360 0.000 1.304 268 C CA -1.688 56.993 59.018 -0.561 0.000 1.197 268 C CB -0.432 27.159 27.740 -0.248 0.000 1.373 268 C HN 0.199 nan 8.230 nan 0.000 0.459 269 Y N 2.168 122.229 120.300 -0.399 0.000 2.717 269 Y HA 0.424 4.974 4.550 -0.001 0.000 0.330 269 Y C 1.462 177.129 175.900 -0.389 0.000 1.217 269 Y CA 2.426 60.206 58.100 -0.533 0.000 1.506 269 Y CB 0.339 38.075 38.460 -1.207 0.000 1.268 269 Y HN 2.588 nan 8.280 nan 0.000 0.561 270 G N 3.147 111.238 108.800 -1.182 0.000 2.217 270 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.246 270 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.246 270 G C -0.633 174.058 174.900 -0.348 0.000 0.990 270 G CA 0.077 44.703 45.100 -0.791 0.000 0.627 270 G HN 0.853 nan 8.290 nan 0.000 0.522 271 V N 3.362 123.059 119.914 -0.362 0.000 2.448 271 V HA 0.597 4.716 4.120 -0.001 0.000 0.295 271 V C -1.741 174.121 176.094 -0.386 0.000 1.025 271 V CA -1.501 60.636 62.300 -0.272 0.000 0.859 271 V CB 2.158 33.864 31.823 -0.196 0.000 0.988 271 V HN 0.226 nan 8.190 nan 0.000 0.431 272 P HA 0.254 nan 4.420 nan 0.000 0.281 272 P C -0.991 176.083 177.300 -0.377 0.000 1.249 272 P CA -0.406 62.407 63.100 -0.479 0.000 0.810 272 P CB 1.086 32.415 31.700 -0.618 0.000 1.008 273 N N 0.945 119.417 118.700 -0.380 0.000 2.502 273 N HA 0.137 4.877 4.740 -0.001 0.000 0.280 273 N C 0.645 176.063 175.510 -0.154 0.000 1.223 273 N CA -0.610 52.265 53.050 -0.291 0.000 0.966 273 N CB 1.296 39.406 38.487 -0.629 0.000 1.203 273 N HN 0.355 nan 8.380 nan 0.000 0.565 274 E N 0.112 120.294 120.200 -0.030 0.000 2.130 274 E HA -0.178 4.171 4.350 -0.001 0.000 0.196 274 E C 1.817 178.411 176.600 -0.009 0.000 0.998 274 E CA 1.672 58.072 56.400 -0.001 0.000 0.806 274 E CB -0.430 29.297 29.700 0.045 0.000 0.738 274 E HN 0.835 nan 8.360 nan 0.000 0.459 275 G N 0.710 109.519 108.800 0.014 0.000 2.422 275 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.218 275 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.218 275 G C 1.611 176.488 174.900 -0.039 0.000 1.146 275 G CA 1.283 46.399 45.100 0.026 0.000 0.769 275 G HN 0.183 nan 8.290 nan 0.000 0.547 276 T N 1.931 116.421 114.554 -0.106 0.000 2.652 276 T HA -0.121 4.228 4.350 -0.001 0.000 0.267 276 T C 2.346 176.992 174.700 -0.089 0.000 1.039 276 T CA 1.084 63.100 62.100 -0.140 0.000 1.153 276 T CB -0.117 68.612 68.868 -0.232 0.000 0.863 276 T HN 0.084 nan 8.240 nan 0.000 0.428 277 I N 1.897 122.412 120.570 -0.093 0.000 2.163 277 I HA -0.148 4.022 4.170 -0.001 0.000 0.243 277 I C 2.439 178.590 176.117 0.058 0.000 1.085 277 I CA 1.450 62.738 61.300 -0.020 0.000 1.347 277 I CB -1.351 36.582 38.000 -0.112 0.000 1.044 277 I HN 0.446 nan 8.210 nan 0.000 0.408 278 E N 0.896 121.108 120.200 0.019 0.000 2.153 278 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 278 E C 2.289 178.897 176.600 0.014 0.000 0.988 278 E CA 1.324 57.743 56.400 0.031 0.000 0.811 278 E CB -0.134 29.582 29.700 0.026 0.000 0.746 278 E HN 0.519 nan 8.360 nan 0.000 0.466 279 A N 1.447 124.255 122.820 -0.019 0.000 1.872 279 A HA -0.125 4.194 4.320 -0.001 0.000 0.214 279 A C 2.204 179.755 177.584 -0.056 0.000 1.187 279 A CA 0.833 52.835 52.037 -0.059 0.000 0.614 279 A CB -0.520 18.415 19.000 -0.109 0.000 0.826 279 A HN 0.104 nan 8.150 nan 0.000 0.442 280 I N -0.613 119.944 120.570 -0.021 0.000 2.163 280 I HA -0.302 3.867 4.170 -0.001 0.000 0.243 280 I C 2.775 178.883 176.117 -0.015 0.000 1.085 280 I CA 1.390 62.679 61.300 -0.018 0.000 1.347 280 I CB -0.322 37.718 38.000 0.067 0.000 1.044 280 I HN 0.286 nan 8.210 nan 0.000 0.408 281 R N -0.020 120.510 120.500 0.051 0.000 2.092 281 R HA -0.101 4.239 4.340 -0.001 0.000 0.231 281 R C 2.310 178.596 176.300 -0.024 0.000 1.119 281 R CA 1.780 57.899 56.100 0.032 0.000 0.970 281 R CB -0.789 29.565 30.300 0.090 0.000 0.864 281 R HN 0.376 nan 8.270 nan 0.000 0.440 282 T N 0.732 115.269 114.554 -0.028 0.000 2.674 282 T HA -0.207 4.143 4.350 -0.001 0.000 0.265 282 T C 2.033 176.673 174.700 -0.100 0.000 1.039 282 T CA 1.516 63.580 62.100 -0.061 0.000 1.150 282 T CB -0.511 68.349 68.868 -0.013 0.000 0.864 282 T HN 0.387 nan 8.240 nan 0.000 0.427 283 C N 1.632 120.874 119.300 -0.098 0.000 2.429 283 C HA 0.054 4.513 4.460 -0.001 0.000 0.277 283 C C 3.098 178.031 174.990 -0.095 0.000 1.262 283 C CA 0.807 59.756 59.018 -0.114 0.000 1.733 283 C CB -1.500 26.153 27.740 -0.145 0.000 2.010 283 C HN 0.596 nan 8.230 nan 0.000 0.483 284 A N 0.150 122.918 122.820 -0.086 0.000 1.858 284 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 284 A C 2.016 179.553 177.584 -0.078 0.000 1.190 284 A CA 1.939 53.929 52.037 -0.079 0.000 0.617 284 A CB -0.808 18.137 19.000 -0.092 0.000 0.827 284 A HN 0.766 nan 8.150 nan 0.000 0.443 285 E N -0.683 119.465 120.200 -0.086 0.000 2.153 285 E HA -0.183 4.167 4.350 -0.001 0.000 0.194 285 E C 2.224 178.751 176.600 -0.121 0.000 0.988 285 E CA 1.217 57.560 56.400 -0.095 0.000 0.811 285 E CB -0.047 29.591 29.700 -0.103 0.000 0.746 285 E HN 0.553 nan 8.360 nan 0.000 0.466 286 Q N -0.165 119.546 119.800 -0.147 0.000 2.250 286 Q HA -0.005 4.335 4.340 -0.001 0.000 0.200 286 Q C 1.279 177.223 176.000 -0.094 0.000 0.941 286 Q CA 0.872 56.583 55.803 -0.152 0.000 0.872 286 Q CB 0.564 29.185 28.738 -0.194 0.000 0.965 286 Q HN 0.239 nan 8.270 nan 0.000 0.480 287 E N -1.109 119.043 120.200 -0.079 0.000 2.641 287 E HA 0.177 4.526 4.350 -0.001 0.000 0.224 287 E C 0.478 177.055 176.600 -0.039 0.000 0.951 287 E CA 0.376 56.744 56.400 -0.054 0.000 1.102 287 E CB 1.290 30.960 29.700 -0.050 0.000 1.091 287 E HN 0.369 nan 8.360 nan 0.000 0.507 288 G N 1.803 110.577 108.800 -0.045 0.000 2.203 288 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.263 288 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.263 288 G C 0.299 175.186 174.900 -0.022 0.000 1.012 288 G CA 0.656 45.735 45.100 -0.035 0.000 0.749 288 G HN 0.158 nan 8.290 nan 0.000 0.512 289 V N 1.114 121.019 119.914 -0.016 0.000 2.398 289 V HA 0.585 4.704 4.120 -0.001 0.000 0.286 289 V C 0.725 176.834 176.094 0.025 0.000 1.026 289 V CA -0.718 61.598 62.300 0.027 0.000 0.868 289 V CB 1.672 33.532 31.823 0.061 0.000 0.982 289 V HN 0.307 nan 8.190 nan 0.000 0.443 290 L N 5.407 126.664 121.223 0.057 0.000 2.289 290 L HA 0.674 5.014 4.340 -0.001 0.000 0.285 290 L C 0.426 177.358 176.870 0.103 0.000 1.049 290 L CA -0.155 54.697 54.840 0.019 0.000 0.804 290 L CB 1.753 43.791 42.059 -0.036 0.000 1.195 290 L HN 0.796 nan 8.230 nan 0.000 0.428 291 T N -2.151 112.389 114.554 -0.024 0.000 2.916 291 T HA 0.495 4.845 4.350 -0.001 0.000 0.292 291 T C -0.864 173.788 174.700 -0.080 0.000 1.055 291 T CA -1.033 61.033 62.100 -0.056 0.000 1.009 291 T CB 2.297 71.078 68.868 -0.145 0.000 1.118 291 T HN 0.592 nan 8.240 nan 0.000 0.497 292 D N 0.342 120.703 120.400 -0.065 0.000 2.326 292 D HA 0.348 4.988 4.640 -0.001 0.000 0.251 292 D C -2.217 173.964 176.300 -0.198 0.000 1.023 292 D CA -2.175 51.756 54.000 -0.115 0.000 0.966 292 D CB 1.588 42.349 40.800 -0.064 0.000 1.156 292 D HN 0.199 nan 8.370 nan 0.000 0.494 293 P HA -0.023 nan 4.420 nan 0.000 0.229 293 P C 1.368 178.329 177.300 -0.566 0.000 1.160 293 P CA 0.377 63.151 63.100 -0.542 0.000 0.777 293 P CB 0.373 31.495 31.700 -0.964 0.000 0.814 294 V N -2.511 117.087 119.914 -0.528 0.000 2.426 294 V HA -0.099 4.020 4.120 -0.001 0.000 0.242 294 V C 1.692 177.428 176.094 -0.596 0.000 1.036 294 V CA 1.687 63.612 62.300 -0.625 0.000 1.044 294 V CB -0.804 30.620 31.823 -0.664 0.000 0.688 294 V HN 0.003 nan 8.190 nan 0.000 0.462 295 Y N -0.198 120.022 120.300 -0.132 0.000 2.763 295 Y HA 0.216 4.765 4.550 -0.001 0.000 0.230 295 Y C 2.522 178.383 175.900 -0.065 0.000 1.030 295 Y CA 0.104 58.171 58.100 -0.055 0.000 1.462 295 Y CB -0.439 38.019 38.460 -0.004 0.000 1.299 295 Y HN -0.036 nan 8.280 nan 0.000 0.491 296 E N 0.415 120.692 120.200 0.128 0.000 2.204 296 E HA -0.105 4.244 4.350 -0.001 0.000 0.195 296 E C 2.256 178.846 176.600 -0.016 0.000 0.990 296 E CA 1.082 57.499 56.400 0.028 0.000 0.821 296 E CB -0.729 28.909 29.700 -0.103 0.000 0.750 296 E HN 0.614 nan 8.360 nan 0.000 0.477 297 G N 1.428 110.187 108.800 -0.069 0.000 2.443 297 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.219 297 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.219 297 G C 1.624 176.458 174.900 -0.109 0.000 1.131 297 G CA 0.475 45.513 45.100 -0.105 0.000 0.775 297 G HN 0.232 nan 8.290 nan 0.000 0.547 298 K N 0.803 121.149 120.400 -0.089 0.000 2.137 298 K HA -0.015 4.305 4.320 -0.001 0.000 0.202 298 K C 2.945 179.518 176.600 -0.044 0.000 1.052 298 K CA 1.222 57.466 56.287 -0.072 0.000 0.961 298 K CB -0.022 32.446 32.500 -0.053 0.000 0.741 298 K HN 0.419 nan 8.250 nan 0.000 0.452 299 S N 0.949 116.667 115.700 0.031 0.000 2.406 299 S HA -0.144 4.326 4.470 -0.001 0.000 0.228 299 S C 1.997 176.655 174.600 0.096 0.000 1.020 299 S CA 0.880 59.135 58.200 0.093 0.000 0.965 299 S CB -0.144 63.139 63.200 0.138 0.000 0.798 299 S HN 0.150 nan 8.310 nan 0.000 0.488 300 M N 1.943 121.553 119.600 0.016 0.000 2.200 300 M HA 0.057 4.537 4.480 -0.001 0.000 0.265 300 M C 2.292 178.445 176.300 -0.245 0.000 1.066 300 M CA 1.582 56.748 55.300 -0.223 0.000 1.127 300 M CB -0.765 31.650 32.600 -0.308 0.000 1.379 300 M HN 0.468 nan 8.290 nan 0.000 0.420 301 Q N -0.680 118.965 119.800 -0.257 0.000 2.084 301 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 301 Q C 1.893 177.453 176.000 -0.734 0.000 0.978 301 Q CA 1.769 57.347 55.803 -0.375 0.000 0.844 301 Q CB -0.554 28.001 28.738 -0.305 0.000 0.898 301 Q HN 0.662 nan 8.270 nan 0.000 0.426 302 G N 1.461 109.767 108.800 -0.824 0.000 2.402 302 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.216 302 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.216 302 G C 1.420 176.096 174.900 -0.373 0.000 1.162 302 G CA 0.512 45.037 45.100 -0.958 0.000 0.777 302 G HN 0.358 nan 8.290 nan 0.000 0.539 303 L N 0.163 121.281 121.223 -0.175 0.000 1.989 303 L HA -0.079 4.261 4.340 -0.001 0.000 0.211 303 L C 2.910 179.769 176.870 -0.019 0.000 1.071 303 L CA 1.449 56.279 54.840 -0.015 0.000 0.749 303 L CB -0.300 41.728 42.059 -0.053 0.000 0.890 303 L HN 0.237 nan 8.230 nan 0.000 0.431 304 I N -0.208 120.293 120.570 -0.116 0.000 2.208 304 I HA -0.317 3.853 4.170 -0.001 0.000 0.245 304 I C 2.774 178.874 176.117 -0.028 0.000 1.097 304 I CA 1.276 62.536 61.300 -0.067 0.000 1.363 304 I CB -0.496 37.447 38.000 -0.095 0.000 1.051 304 I HN 0.310 nan 8.210 nan 0.000 0.413 305 A N 0.698 123.459 122.820 -0.098 0.000 1.877 305 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 305 A C 2.124 179.747 177.584 0.065 0.000 1.186 305 A CA 1.483 53.523 52.037 0.005 0.000 0.620 305 A CB -0.718 18.305 19.000 0.038 0.000 0.822 305 A HN 0.278 nan 8.150 nan 0.000 0.443 306 L N -0.205 121.039 121.223 0.034 0.000 2.046 306 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 306 L C 2.412 179.373 176.870 0.150 0.000 1.077 306 L CA 1.491 56.324 54.840 -0.012 0.000 0.747 306 L CB -0.793 41.159 42.059 -0.179 0.000 0.896 306 L HN 0.390 nan 8.230 nan 0.000 0.432 307 I N -0.851 119.907 120.570 0.312 0.000 2.179 307 I HA -0.319 3.850 4.170 -0.001 0.000 0.242 307 I C 2.407 178.645 176.117 0.200 0.000 1.088 307 I CA 1.211 62.729 61.300 0.364 0.000 1.357 307 I CB -0.294 37.846 38.000 0.234 0.000 1.051 307 I HN 0.258 nan 8.210 nan 0.000 0.409 308 K N 0.854 121.328 120.400 0.123 0.000 2.103 308 K HA -0.206 4.114 4.320 -0.001 0.000 0.207 308 K C 1.532 178.184 176.600 0.086 0.000 1.048 308 K CA 1.626 57.962 56.287 0.082 0.000 0.930 308 K CB -0.227 32.307 32.500 0.057 0.000 0.716 308 K HN 0.533 nan 8.250 nan 0.000 0.444 309 E N 0.896 121.156 120.200 0.100 0.000 2.445 309 E HA -0.056 4.293 4.350 -0.001 0.000 0.189 309 E C -0.698 175.958 176.600 0.094 0.000 1.069 309 E CA 0.138 56.592 56.400 0.091 0.000 0.871 309 E CB -0.190 29.568 29.700 0.096 0.000 0.991 309 E HN 0.097 nan 8.360 nan 0.000 0.481 310 D N 0.253 120.722 120.400 0.115 0.000 2.772 310 D HA -0.259 4.380 4.640 -0.001 0.000 0.233 310 D C -0.042 176.306 176.300 0.079 0.000 1.143 310 D CA 0.730 54.797 54.000 0.112 0.000 0.700 310 D CB -1.599 39.243 40.800 0.070 0.000 1.076 310 D HN 0.517 nan 8.370 nan 0.000 0.430 311 Y N -0.024 120.212 120.300 -0.106 0.000 2.314 311 Y HA 0.007 4.556 4.550 -0.001 0.000 0.293 311 Y C 0.663 176.369 175.900 -0.323 0.000 1.129 311 Y CA 1.157 59.083 58.100 -0.291 0.000 1.201 311 Y CB 0.218 38.359 38.460 -0.532 0.000 0.999 311 Y HN -0.032 nan 8.280 nan 0.000 0.541 312 F N 1.512 121.593 119.950 0.219 0.000 2.399 312 F HA 0.311 4.838 4.527 -0.001 0.000 0.328 312 F C 0.223 176.063 175.800 0.068 0.000 1.084 312 F CA -1.411 56.678 58.000 0.149 0.000 1.053 312 F CB 0.626 39.744 39.000 0.196 0.000 1.209 312 F HN -0.218 nan 8.300 nan 0.000 0.502 313 K N 1.211 121.761 120.400 0.251 0.000 2.355 313 K HA 0.333 4.652 4.320 -0.001 0.000 0.270 313 K C -2.945 173.743 176.600 0.148 0.000 1.003 313 K CA -1.419 54.954 56.287 0.143 0.000 0.957 313 K CB -0.309 32.253 32.500 0.103 0.000 0.939 313 K HN 0.170 nan 8.250 nan 0.000 0.482 314 P HA 0.005 nan 4.420 nan 0.000 0.261 314 P C 0.479 177.825 177.300 0.077 0.000 1.183 314 P CA 1.379 64.530 63.100 0.085 0.000 0.761 314 P CB 0.484 32.220 31.700 0.060 0.000 0.785 315 G N 2.402 111.247 108.800 0.075 0.000 2.162 315 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.260 315 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.260 315 G C 0.494 175.436 174.900 0.071 0.000 0.976 315 G CA -0.067 45.071 45.100 0.064 0.000 0.655 315 G HN 0.845 nan 8.290 nan 0.000 0.533 316 A N -0.115 122.756 122.820 0.086 0.000 2.531 316 A HA 0.483 4.803 4.320 -0.001 0.000 0.236 316 A C 0.498 178.125 177.584 0.073 0.000 1.062 316 A CA 0.271 52.358 52.037 0.084 0.000 0.760 316 A CB 0.206 19.279 19.000 0.122 0.000 0.995 316 A HN 0.406 nan 8.150 nan 0.000 0.501 317 N N 1.145 119.906 118.700 0.101 0.000 2.437 317 N HA 0.418 5.157 4.740 -0.001 0.000 0.259 317 N C -1.161 174.496 175.510 0.244 0.000 0.983 317 N CA -0.155 53.019 53.050 0.206 0.000 0.937 317 N CB 1.644 40.187 38.487 0.093 0.000 1.122 317 N HN 0.300 nan 8.380 nan 0.000 0.499 318 V N 2.851 122.879 119.914 0.190 0.000 2.448 318 V HA 0.302 4.422 4.120 -0.001 0.000 0.295 318 V C -0.085 176.067 176.094 0.096 0.000 1.025 318 V CA -0.883 61.437 62.300 0.034 0.000 0.859 318 V CB 1.900 33.522 31.823 -0.336 0.000 0.988 318 V HN 0.428 nan 8.190 nan 0.000 0.431 319 L N 6.363 127.566 121.223 -0.034 0.000 2.270 319 L HA 0.450 4.789 4.340 -0.001 0.000 0.286 319 L C -0.581 176.288 176.870 -0.001 0.000 1.059 319 L CA -0.151 54.563 54.840 -0.210 0.000 0.839 319 L CB 0.272 41.913 42.059 -0.696 0.000 1.221 319 L HN 0.653 nan 8.230 nan 0.000 0.431 320 Y N 4.588 124.865 120.300 -0.039 0.000 2.346 320 Y HA 0.470 5.020 4.550 -0.001 0.000 0.330 320 Y C -0.531 175.389 175.900 0.033 0.000 1.178 320 Y CA -0.265 57.831 58.100 -0.007 0.000 1.331 320 Y CB 0.943 39.396 38.460 -0.012 0.000 1.253 320 Y HN 0.321 nan 8.280 nan 0.000 0.529 321 V N 6.728 126.267 119.914 -0.624 0.000 2.357 321 V HA 0.146 4.265 4.120 -0.001 0.000 0.284 321 V C -0.685 175.037 176.094 -0.620 0.000 1.018 321 V CA -0.752 61.324 62.300 -0.374 0.000 0.841 321 V CB 0.745 32.411 31.823 -0.263 0.000 0.991 321 V HN 0.844 nan 8.190 nan 0.000 0.437 322 H N 4.900 123.792 119.070 -0.296 0.000 2.761 322 H HA 0.389 4.945 4.556 -0.001 0.000 0.284 322 H C 0.687 175.975 175.328 -0.065 0.000 1.105 322 H CA -0.651 55.326 56.048 -0.118 0.000 1.352 322 H CB 0.896 30.735 29.762 0.128 0.000 1.423 322 H HN 0.671 nan 8.280 nan 0.000 0.464 323 L N 4.556 125.862 121.223 0.138 0.000 2.599 323 L HA 0.204 4.543 4.340 -0.001 0.000 0.230 323 L C 1.490 178.432 176.870 0.120 0.000 1.141 323 L CA 0.592 55.473 54.840 0.068 0.000 0.877 323 L CB -0.337 41.659 42.059 -0.105 0.000 1.009 323 L HN 1.009 nan 8.230 nan 0.000 0.447 324 G N -0.657 108.322 108.800 0.298 0.000 2.443 324 G HA2 0.087 4.047 3.960 -0.001 0.000 0.209 324 G HA3 0.087 4.047 3.960 -0.001 0.000 0.209 324 G C 0.548 175.546 174.900 0.165 0.000 1.176 324 G CA -0.476 44.702 45.100 0.129 0.000 1.074 324 G HN 0.456 nan 8.290 nan 0.000 0.577 325 G N -1.240 107.601 108.800 0.068 0.000 2.225 325 G HA2 0.113 4.072 3.960 -0.001 0.000 0.254 325 G HA3 0.113 4.072 3.960 -0.001 0.000 0.254 325 G C 1.883 176.803 174.900 0.032 0.000 0.988 325 G CA 1.677 46.822 45.100 0.074 0.000 0.625 325 G HN 2.438 nan 8.290 nan 0.000 0.527 326 A N 0.861 123.679 122.820 -0.002 0.000 2.070 326 A HA 0.281 4.600 4.320 -0.001 0.000 0.220 326 A C 0.482 177.963 177.584 -0.172 0.000 1.159 326 A CA 2.205 54.196 52.037 -0.077 0.000 0.656 326 A CB -0.870 18.081 19.000 -0.083 0.000 0.800 326 A HN 0.459 nan 8.150 nan 0.000 0.453 327 P HA -0.012 nan 4.420 nan 0.000 0.230 327 P C 1.230 178.468 177.300 -0.104 0.000 1.158 327 P CA 1.289 64.216 63.100 -0.288 0.000 0.769 327 P CB 0.060 31.587 31.700 -0.290 0.000 0.807 328 A N -1.018 121.781 122.820 -0.034 0.000 2.208 328 A HA 0.003 4.322 4.320 -0.001 0.000 0.209 328 A C 1.913 179.575 177.584 0.129 0.000 1.161 328 A CA 0.448 52.511 52.037 0.044 0.000 0.782 328 A CB -1.271 17.785 19.000 0.092 0.000 0.816 328 A HN 0.133 nan 8.150 nan 0.000 0.477 329 L N -0.449 120.806 121.223 0.053 0.000 2.127 329 L HA -0.164 4.176 4.340 -0.001 0.000 0.211 329 L C 2.469 179.442 176.870 0.172 0.000 1.089 329 L CA 1.317 56.217 54.840 0.100 0.000 0.757 329 L CB -0.265 41.760 42.059 -0.057 0.000 0.899 329 L HN 0.313 nan 8.230 nan 0.000 0.434 330 S N -0.364 115.387 115.700 0.085 0.000 2.507 330 S HA -0.043 4.427 4.470 -0.001 0.000 0.235 330 S C 1.753 176.404 174.600 0.085 0.000 0.988 330 S CA 0.881 59.127 58.200 0.076 0.000 0.944 330 S CB -0.077 63.139 63.200 0.026 0.000 0.762 330 S HN 0.481 nan 8.310 nan 0.000 0.526 331 A N -0.448 122.424 122.820 0.087 0.000 2.307 331 A HA 0.314 4.634 4.320 -0.001 0.000 0.218 331 A C 0.267 177.796 177.584 -0.092 0.000 1.228 331 A CA 0.100 52.096 52.037 -0.067 0.000 0.857 331 A CB -0.139 18.611 19.000 -0.416 0.000 0.897 331 A HN 0.516 nan 8.150 nan 0.000 0.495 332 Y N -0.799 119.651 120.300 0.250 0.000 2.712 332 Y HA 0.103 4.652 4.550 -0.001 0.000 0.250 332 Y C 1.864 178.054 175.900 0.483 0.000 1.101 332 Y CA -0.090 58.269 58.100 0.433 0.000 1.118 332 Y CB -0.027 38.670 38.460 0.396 0.000 1.203 332 Y HN 0.333 nan 8.280 nan 0.000 0.587 333 S N -1.109 114.825 115.700 0.390 0.000 2.447 333 S HA -0.188 4.281 4.470 -0.001 0.000 0.233 333 S C 2.069 176.813 174.600 0.241 0.000 1.006 333 S CA 1.301 59.708 58.200 0.345 0.000 0.957 333 S CB -0.480 62.832 63.200 0.186 0.000 0.773 333 S HN 0.444 nan 8.310 nan 0.000 0.507 334 S N 0.670 116.423 115.700 0.088 0.000 2.469 334 S HA 0.042 4.511 4.470 -0.001 0.000 0.238 334 S C 1.201 175.628 174.600 -0.288 0.000 0.998 334 S CA 0.458 58.580 58.200 -0.130 0.000 0.957 334 S CB -0.975 62.060 63.200 -0.275 0.000 0.764 334 S HN 0.554 nan 8.310 nan 0.000 0.514 335 F N 0.568 120.436 119.950 -0.137 0.000 2.789 335 F HA 0.388 4.914 4.527 -0.001 0.000 0.300 335 F C 0.080 175.428 175.800 -0.753 0.000 1.132 335 F CA -0.292 57.406 58.000 -0.503 0.000 1.404 335 F CB 0.001 38.532 39.000 -0.781 0.000 1.114 335 F HN 0.134 nan 8.300 nan 0.000 0.584 336 F N 0.680 120.724 119.950 0.156 0.000 2.531 336 F HA 0.410 4.937 4.527 -0.001 0.000 0.333 336 F C -2.340 173.488 175.800 0.047 0.000 1.292 336 F CA -2.638 55.418 58.000 0.094 0.000 1.184 336 F CB -0.588 38.465 39.000 0.090 0.000 1.426 336 F HN -0.257 nan 8.300 nan 0.000 0.559 337 P HA 0.149 nan 4.420 nan 0.000 0.272 337 P C 0.123 177.478 177.300 0.091 0.000 1.223 337 P CA -0.193 62.956 63.100 0.080 0.000 0.784 337 P CB 0.579 32.296 31.700 0.029 0.000 0.923 338 T N 1.819 116.412 114.554 0.065 0.000 2.905 338 T HA -0.032 4.318 4.350 -0.001 0.000 0.299 338 T C 0.422 175.149 174.700 0.046 0.000 1.024 338 T CA 0.130 62.262 62.100 0.052 0.000 1.151 338 T CB 0.029 68.918 68.868 0.034 0.000 0.987 338 T HN 0.322 nan 8.240 nan 0.000 0.535 339 K N 2.891 123.318 120.400 0.044 0.000 2.379 339 K HA 0.074 4.393 4.320 -0.001 0.000 0.284 339 K C -0.122 176.492 176.600 0.024 0.000 1.044 339 K CA -0.255 56.054 56.287 0.036 0.000 0.974 339 K CB 0.316 32.835 32.500 0.032 0.000 0.962 339 K HN 0.520 nan 8.250 nan 0.000 0.474 340 T N 3.547 118.114 114.554 0.021 0.000 2.769 340 T HA 0.184 4.533 4.350 -0.001 0.000 0.293 340 T C 0.214 174.921 174.700 0.013 0.000 0.931 340 T CA -0.353 61.756 62.100 0.015 0.000 1.139 340 T CB 0.943 69.819 68.868 0.013 0.000 0.881 340 T HN 0.683 nan 8.240 nan 0.000 0.532 341 A N 0.000 122.827 122.820 0.011 0.000 2.254 341 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 341 A CA 0.000 52.042 52.037 0.009 0.000 0.836 341 A CB 0.000 19.004 19.000 0.007 0.000 0.831 341 A HN 0.000 nan 8.150 nan 0.000 0.486