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 1nua_1_B DATA FIRST_RESID 4 DATA SEQUENCE PTKISILGRE SIIADFGLWR NYVAKDLISD CSSTTYVLVT DTNIGSIYTP DATA SEQUENCE SFEEAFRKRA AEITPSPRLL IYNRPPGEVS KSRQTKADIE DWMLSQNPPC DATA SEQUENCE GRDTVVIALG GGVIGDLTGF VASTYMRGVR YVQVPTTLLA MVDSSIGGKT DATA SEQUENCE AIDTPLGKNL IGAIWQPTKI YIDLEFLETL PVREFINGMA EVIKTAAISS DATA SEQUENCE EEEFTALEEN AETILKAVRR EVTPGEHRFE GTEEILKARI LASARHKAYV DATA SEQUENCE VSADEREGGL RNLLNWGHSI GHAIEAILTP QILHGECVAI GMVKEAELAR DATA SEQUENCE HLGILKGVAV SRIVKCLAAY GLPTSLKDAR IRKLTAGKHC SVDQLMFNMA DATA SEQUENCE LDXXXXXXKK KIVLLSAIGT PYETRASVVA NEDIRVVLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.274 177.300 -0.044 0.000 1.155 4 P CA 0.000 63.055 63.100 -0.075 0.000 0.800 4 P CB 0.000 31.564 31.700 -0.226 0.000 0.726 5 T N 2.107 116.636 114.554 -0.042 0.000 2.910 5 T HA 0.507 4.857 4.350 -0.000 0.000 0.293 5 T C -0.327 174.351 174.700 -0.037 0.000 1.015 5 T CA -0.351 61.732 62.100 -0.027 0.000 1.094 5 T CB 0.505 69.360 68.868 -0.023 0.000 0.968 5 T HN 0.217 nan 8.240 nan 0.000 0.521 6 K N 2.502 122.889 120.400 -0.022 0.000 2.471 6 K HA 0.542 4.862 4.320 -0.000 0.000 0.252 6 K C -0.988 175.599 176.600 -0.021 0.000 0.938 6 K CA -0.570 55.703 56.287 -0.023 0.000 0.796 6 K CB 2.100 34.597 32.500 -0.005 0.000 1.161 6 K HN 0.477 nan 8.250 nan 0.000 0.425 7 I N 1.434 121.986 120.570 -0.030 0.000 2.441 7 I HA 0.225 4.395 4.170 -0.000 0.000 0.295 7 I C -0.080 176.020 176.117 -0.028 0.000 0.994 7 I CA -0.728 60.557 61.300 -0.024 0.000 1.144 7 I CB 2.141 40.127 38.000 -0.024 0.000 1.314 7 I HN 0.433 nan 8.210 nan 0.000 0.445 8 S N 6.391 122.080 115.700 -0.018 0.000 2.513 8 S HA 0.519 4.989 4.470 -0.000 0.000 0.276 8 S C -0.350 174.237 174.600 -0.022 0.000 1.254 8 S CA -0.392 57.795 58.200 -0.021 0.000 1.053 8 S CB 0.871 64.064 63.200 -0.012 0.000 0.958 8 S HN 0.480 nan 8.310 nan 0.000 0.491 9 I N 4.560 125.108 120.570 -0.037 0.000 2.468 9 I HA 0.384 4.554 4.170 -0.000 0.000 0.284 9 I C -1.123 174.964 176.117 -0.050 0.000 1.038 9 I CA -0.977 60.298 61.300 -0.042 0.000 1.083 9 I CB 0.327 38.294 38.000 -0.055 0.000 1.223 9 I HN 0.720 nan 8.210 nan 0.000 0.443 10 L N 8.350 129.545 121.223 -0.047 0.000 3.425 10 L HA -0.242 4.098 4.340 -0.000 0.000 0.686 10 L C 1.117 177.962 176.870 -0.043 0.000 1.147 10 L CA 0.640 55.451 54.840 -0.050 0.000 1.187 10 L CB -1.626 40.398 42.059 -0.059 0.000 1.670 10 L HN 1.116 nan 8.230 nan 0.000 0.874 11 G N 0.643 109.424 108.800 -0.032 0.000 5.359 11 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.333 11 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.333 11 G C 0.508 175.393 174.900 -0.026 0.000 1.365 11 G CA 0.853 45.938 45.100 -0.026 0.000 1.008 11 G HN 0.700 nan 8.290 nan 0.000 0.816 12 R N 2.733 123.212 120.500 -0.034 0.000 2.726 12 R HA 0.452 4.792 4.340 -0.000 0.000 0.272 12 R C 0.297 176.575 176.300 -0.037 0.000 1.097 12 R CA 0.544 56.624 56.100 -0.034 0.000 1.198 12 R CB 0.120 30.395 30.300 -0.042 0.000 1.114 12 R HN 0.681 nan 8.270 nan 0.000 0.550 13 E N 0.615 120.795 120.200 -0.033 0.000 2.183 13 E HA 0.180 4.530 4.350 -0.000 0.000 0.250 13 E C -0.570 175.997 176.600 -0.054 0.000 0.901 13 E CA -0.583 55.795 56.400 -0.037 0.000 0.741 13 E CB 1.577 31.265 29.700 -0.019 0.000 1.182 13 E HN 0.649 nan 8.360 nan 0.000 0.425 14 S N 3.095 118.744 115.700 -0.086 0.000 2.524 14 S HA 0.203 4.673 4.470 -0.000 0.000 0.215 14 S C 0.688 175.183 174.600 -0.175 0.000 0.986 14 S CA -0.415 57.705 58.200 -0.135 0.000 0.911 14 S CB -0.208 62.896 63.200 -0.160 0.000 0.805 14 S HN 0.502 nan 8.310 nan 0.000 0.501 15 I N 2.686 123.181 120.570 -0.125 0.000 2.337 15 I HA 0.374 4.544 4.170 -0.000 0.000 0.291 15 I C -0.698 175.360 176.117 -0.099 0.000 1.046 15 I CA -0.363 60.864 61.300 -0.122 0.000 1.324 15 I CB 0.903 38.854 38.000 -0.082 0.000 1.409 15 I HN 0.169 nan 8.210 nan 0.000 0.494 16 I N 6.597 127.102 120.570 -0.109 0.000 2.411 16 I HA 0.498 4.668 4.170 -0.000 0.000 0.284 16 I C -0.080 176.004 176.117 -0.056 0.000 1.012 16 I CA -0.371 60.887 61.300 -0.070 0.000 1.119 16 I CB 1.621 39.610 38.000 -0.018 0.000 1.261 16 I HN 0.577 nan 8.210 nan 0.000 0.448 17 A N 4.626 127.398 122.820 -0.081 0.000 2.331 17 A HA 0.841 5.161 4.320 -0.000 0.000 0.320 17 A C -1.021 176.495 177.584 -0.114 0.000 1.138 17 A CA -0.252 51.727 52.037 -0.096 0.000 0.790 17 A CB 1.430 20.373 19.000 -0.095 0.000 1.206 17 A HN 0.725 nan 8.150 nan 0.000 0.470 18 D N 0.226 120.537 120.400 -0.149 0.000 2.807 18 D HA 0.355 4.995 4.640 -0.000 0.000 0.279 18 D C -1.590 174.617 176.300 -0.155 0.000 1.247 18 D CA -0.424 53.514 54.000 -0.104 0.000 0.749 18 D CB 0.485 41.252 40.800 -0.055 0.000 1.264 18 D HN 0.310 nan 8.370 nan 0.000 0.421 19 F N 1.283 121.194 119.950 -0.064 0.000 2.445 19 F HA 0.474 5.001 4.527 0.000 0.000 0.359 19 F C 1.737 177.509 175.800 -0.047 0.000 1.101 19 F CA 1.173 59.134 58.000 -0.065 0.000 1.177 19 F CB 1.525 40.471 39.000 -0.090 0.000 1.110 19 F HN 0.615 nan 8.300 nan 0.000 0.522 20 G N 3.046 111.900 108.800 0.091 0.000 2.141 20 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.231 20 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.231 20 G C 0.956 175.904 174.900 0.081 0.000 0.984 20 G CA 0.173 45.327 45.100 0.091 0.000 0.660 20 G HN 0.668 nan 8.290 nan 0.000 0.525 21 L N -1.001 120.248 121.223 0.042 0.000 2.042 21 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 21 L C 2.625 179.609 176.870 0.191 0.000 1.076 21 L CA 2.124 57.020 54.840 0.093 0.000 0.749 21 L CB -0.357 41.734 42.059 0.053 0.000 0.893 21 L HN 0.577 nan 8.230 nan 0.000 0.432 22 W N 1.344 122.602 121.300 -0.069 0.000 2.350 22 W HA -0.224 4.436 4.660 -0.000 0.000 0.289 22 W C 2.416 179.038 176.519 0.172 0.000 1.215 22 W CA 1.329 58.686 57.345 0.020 0.000 1.236 22 W CB 0.068 29.465 29.460 -0.104 0.000 1.130 22 W HN 0.171 nan 8.180 nan 0.000 0.541 23 R N -0.937 119.634 120.500 0.118 0.000 2.105 23 R HA 0.021 4.361 4.340 -0.000 0.000 0.214 23 R C 1.385 177.687 176.300 0.003 0.000 1.091 23 R CA 0.902 57.019 56.100 0.028 0.000 1.007 23 R CB -0.436 29.922 30.300 0.096 0.000 0.912 23 R HN 0.070 nan 8.270 nan 0.000 0.450 24 N N -0.880 117.857 118.700 0.062 0.000 2.184 24 N HA 0.006 4.746 4.740 -0.000 0.000 0.206 24 N C 0.130 175.709 175.510 0.114 0.000 1.151 24 N CA 0.410 53.496 53.050 0.061 0.000 0.878 24 N CB 0.924 39.461 38.487 0.084 0.000 1.014 24 N HN 0.195 nan 8.380 nan 0.000 0.512 25 Y N 0.115 120.396 120.300 -0.031 0.000 2.731 25 Y HA 0.200 4.750 4.550 -0.000 0.000 0.269 25 Y C 1.855 177.698 175.900 -0.095 0.000 1.156 25 Y CA 0.144 58.224 58.100 -0.033 0.000 1.191 25 Y CB -0.030 38.438 38.460 0.014 0.000 1.382 25 Y HN -0.282 nan 8.280 nan 0.000 0.477 26 V N 1.417 121.378 119.914 0.078 0.000 2.214 26 V HA -0.380 3.740 4.120 -0.000 0.000 0.247 26 V C 2.644 178.713 176.094 -0.041 0.000 1.051 26 V CA 2.550 64.745 62.300 -0.175 0.000 1.003 26 V CB -1.617 30.158 31.823 -0.080 0.000 0.635 26 V HN 0.504 nan 8.190 nan 0.000 0.447 27 A N -0.220 122.624 122.820 0.041 0.000 1.896 27 A HA -0.362 3.958 4.320 -0.000 0.000 0.220 27 A C 2.369 179.880 177.584 -0.122 0.000 1.206 27 A CA 2.731 54.706 52.037 -0.103 0.000 0.647 27 A CB -0.707 18.004 19.000 -0.482 0.000 0.828 27 A HN 0.528 nan 8.150 nan 0.000 0.455 28 K N -0.547 119.746 120.400 -0.180 0.000 2.002 28 K HA -0.249 4.071 4.320 -0.000 0.000 0.209 28 K C 1.796 178.288 176.600 -0.181 0.000 1.048 28 K CA 2.206 58.374 56.287 -0.199 0.000 0.930 28 K CB -0.477 31.887 32.500 -0.227 0.000 0.714 28 K HN 0.434 nan 8.250 nan 0.000 0.438 29 D N 0.574 120.824 120.400 -0.251 0.000 2.123 29 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 29 D C 2.172 178.521 176.300 0.081 0.000 0.992 29 D CA 1.085 54.996 54.000 -0.149 0.000 0.833 29 D CB -0.011 40.718 40.800 -0.119 0.000 0.954 29 D HN 0.192 nan 8.370 nan 0.000 0.455 30 L N -0.205 121.104 121.223 0.144 0.000 1.990 30 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 30 L C 2.347 179.377 176.870 0.266 0.000 1.072 30 L CA 0.788 55.802 54.840 0.290 0.000 0.755 30 L CB -0.466 41.772 42.059 0.299 0.000 0.889 30 L HN 0.161 nan 8.230 nan 0.000 0.432 31 I N -0.040 120.578 120.570 0.081 0.000 2.127 31 I HA -0.327 3.843 4.170 -0.000 0.000 0.241 31 I C 2.838 179.014 176.117 0.099 0.000 1.075 31 I CA 2.011 63.360 61.300 0.082 0.000 1.334 31 I CB -0.655 37.296 38.000 -0.082 0.000 1.040 31 I HN 0.346 nan 8.210 nan 0.000 0.405 32 S N -0.774 114.950 115.700 0.039 0.000 2.406 32 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 32 S C 1.541 176.179 174.600 0.064 0.000 1.020 32 S CA 1.393 59.612 58.200 0.031 0.000 0.965 32 S CB -0.355 62.835 63.200 -0.016 0.000 0.798 32 S HN 0.418 nan 8.310 nan 0.000 0.488 33 D N -0.435 120.023 120.400 0.097 0.000 2.392 33 D HA 0.280 4.920 4.640 -0.000 0.000 0.206 33 D C -0.159 176.217 176.300 0.127 0.000 1.046 33 D CA 0.194 54.257 54.000 0.104 0.000 0.865 33 D CB 0.557 41.425 40.800 0.113 0.000 0.969 33 D HN 0.390 nan 8.370 nan 0.000 0.509 34 C N 1.067 120.480 119.300 0.188 0.000 2.975 34 C HA 0.400 4.860 4.460 -0.000 0.000 0.234 34 C C 0.501 175.628 174.990 0.229 0.000 1.666 34 C CA -1.105 58.031 59.018 0.198 0.000 1.534 34 C CB -1.283 26.613 27.740 0.259 0.000 2.642 34 C HN 0.113 nan 8.230 nan 0.000 0.516 35 S N 1.869 117.675 115.700 0.177 0.000 2.599 35 S HA 0.258 4.728 4.470 -0.000 0.000 0.303 35 S C 0.147 174.819 174.600 0.119 0.000 1.267 35 S CA 1.255 59.560 58.200 0.174 0.000 1.055 35 S CB 0.221 63.483 63.200 0.103 0.000 0.790 35 S HN 0.926 nan 8.310 nan 0.000 0.500 36 S N 1.779 117.570 115.700 0.153 0.000 2.633 36 S HA 0.414 4.884 4.470 -0.000 0.000 0.271 36 S C 0.440 175.126 174.600 0.144 0.000 1.112 36 S CA 0.049 58.250 58.200 0.002 0.000 0.828 36 S CB 0.583 63.555 63.200 -0.379 0.000 1.086 36 S HN 1.014 nan 8.310 nan 0.000 0.461 37 T N -0.644 113.957 114.554 0.079 0.000 3.014 37 T HA 0.349 4.699 4.350 -0.000 0.000 0.250 37 T C 0.440 175.249 174.700 0.182 0.000 1.060 37 T CA 0.487 62.673 62.100 0.143 0.000 1.040 37 T CB -0.048 68.871 68.868 0.085 0.000 0.971 37 T HN 0.590 nan 8.240 nan 0.000 0.497 38 T N 1.704 116.302 114.554 0.074 0.000 2.879 38 T HA 0.569 4.919 4.350 -0.000 0.000 0.290 38 T C -1.967 172.701 174.700 -0.053 0.000 0.993 38 T CA -0.469 61.688 62.100 0.094 0.000 0.975 38 T CB 1.250 70.138 68.868 0.034 0.000 0.981 38 T HN 0.193 nan 8.240 nan 0.000 0.439 39 Y N 1.607 121.985 120.300 0.131 0.000 2.332 39 Y HA 0.495 5.045 4.550 -0.000 0.000 0.326 39 Y C -0.235 175.708 175.900 0.072 0.000 0.978 39 Y CA -1.007 57.154 58.100 0.101 0.000 1.205 39 Y CB 1.288 39.791 38.460 0.072 0.000 1.131 39 Y HN 0.341 nan 8.280 nan 0.000 0.462 40 V N 5.529 125.552 119.914 0.183 0.000 2.383 40 V HA 0.292 4.412 4.120 -0.000 0.000 0.275 40 V C -0.434 175.768 176.094 0.180 0.000 1.036 40 V CA -0.707 61.712 62.300 0.199 0.000 0.889 40 V CB 1.317 33.236 31.823 0.161 0.000 0.985 40 V HN 0.519 nan 8.190 nan 0.000 0.459 41 L N 7.398 128.728 121.223 0.178 0.000 2.282 41 L HA 0.705 5.045 4.340 -0.000 0.000 0.288 41 L C -0.405 176.523 176.870 0.096 0.000 1.033 41 L CA 0.281 55.204 54.840 0.138 0.000 0.807 41 L CB 1.554 43.702 42.059 0.147 0.000 1.209 41 L HN 0.435 nan 8.230 nan 0.000 0.423 42 V N 4.528 124.480 119.914 0.064 0.000 2.628 42 V HA 0.874 4.994 4.120 -0.000 0.000 0.306 42 V C -0.083 176.020 176.094 0.015 0.000 1.045 42 V CA -0.244 62.080 62.300 0.041 0.000 0.905 42 V CB 1.840 33.668 31.823 0.008 0.000 0.997 42 V HN 0.979 nan 8.190 nan 0.000 0.436 43 T N 2.082 116.644 114.554 0.013 0.000 2.686 43 T HA 0.327 4.677 4.350 -0.000 0.000 0.308 43 T C -1.648 173.039 174.700 -0.022 0.000 1.667 43 T CA -0.902 61.184 62.100 -0.023 0.000 0.987 43 T CB 1.767 70.618 68.868 -0.029 0.000 1.652 43 T HN 0.930 nan 8.240 nan 0.000 0.496 44 D N -0.849 119.530 120.400 -0.035 0.000 2.268 44 D HA 0.460 5.100 4.640 -0.000 0.000 0.249 44 D C 1.605 177.877 176.300 -0.047 0.000 1.008 44 D CA -0.097 53.879 54.000 -0.040 0.000 0.939 44 D CB 0.759 41.539 40.800 -0.033 0.000 1.170 44 D HN 0.586 nan 8.370 nan 0.000 0.468 45 T N -0.092 114.426 114.554 -0.060 0.000 2.649 45 T HA -0.328 4.022 4.350 -0.000 0.000 0.268 45 T C 1.357 176.032 174.700 -0.042 0.000 1.036 45 T CA 1.524 63.589 62.100 -0.058 0.000 1.157 45 T CB -0.711 68.120 68.868 -0.062 0.000 0.861 45 T HN 0.416 nan 8.240 nan 0.000 0.445 46 N N 1.956 120.633 118.700 -0.039 0.000 2.013 46 N HA 0.003 4.743 4.740 -0.000 0.000 0.195 46 N C 2.095 177.576 175.510 -0.049 0.000 1.051 46 N CA 1.774 54.799 53.050 -0.041 0.000 0.851 46 N CB -0.603 37.865 38.487 -0.031 0.000 1.044 46 N HN 0.477 nan 8.380 nan 0.000 0.422 47 I N 0.813 121.367 120.570 -0.026 0.000 2.315 47 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 47 I C 2.357 178.498 176.117 0.040 0.000 1.125 47 I CA 1.386 62.696 61.300 0.015 0.000 1.392 47 I CB -0.639 37.362 38.000 0.002 0.000 1.065 47 I HN 0.190 nan 8.210 nan 0.000 0.424 48 G N 0.306 109.117 108.800 0.018 0.000 2.430 48 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 48 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 48 G C 1.747 176.674 174.900 0.045 0.000 1.146 48 G CA 0.759 45.893 45.100 0.057 0.000 0.793 48 G HN 0.505 nan 8.290 nan 0.000 0.537 49 S N 0.143 115.837 115.700 -0.010 0.000 2.474 49 S HA 0.076 4.546 4.470 -0.000 0.000 0.235 49 S C 2.118 176.689 174.600 -0.048 0.000 0.997 49 S CA 0.752 58.941 58.200 -0.018 0.000 0.949 49 S CB -0.207 62.973 63.200 -0.033 0.000 0.766 49 S HN 0.382 nan 8.310 nan 0.000 0.517 50 I N -1.160 119.325 120.570 -0.142 0.000 2.685 50 I HA 0.103 4.273 4.170 -0.000 0.000 0.251 50 I C 1.814 177.803 176.117 -0.214 0.000 1.102 50 I CA 0.694 61.804 61.300 -0.317 0.000 1.442 50 I CB -0.141 37.420 38.000 -0.731 0.000 1.194 50 I HN 0.199 nan 8.210 nan 0.000 0.448 51 Y N 0.317 120.743 120.300 0.209 0.000 2.524 51 Y HA 0.084 4.634 4.550 -0.000 0.000 0.270 51 Y C 2.681 178.907 175.900 0.543 0.000 1.094 51 Y CA 0.312 58.651 58.100 0.398 0.000 1.276 51 Y CB -1.109 37.548 38.460 0.327 0.000 1.130 51 Y HN -0.044 nan 8.280 nan 0.000 0.536 52 T N 1.872 116.724 114.554 0.498 0.000 2.635 52 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 52 T C -0.493 174.434 174.700 0.377 0.000 1.040 52 T CA 2.119 64.486 62.100 0.446 0.000 1.156 52 T CB -1.341 67.681 68.868 0.257 0.000 0.863 52 T HN 0.183 nan 8.240 nan 0.000 0.430 53 P HA -0.189 nan 4.420 nan 0.000 0.216 53 P C 2.030 179.439 177.300 0.181 0.000 1.167 53 P CA 2.119 65.328 63.100 0.183 0.000 0.914 53 P CB -0.312 31.469 31.700 0.135 0.000 0.793 54 S N -2.260 113.574 115.700 0.223 0.000 2.440 54 S HA -0.188 4.282 4.470 -0.000 0.000 0.238 54 S C 1.873 176.523 174.600 0.084 0.000 1.010 54 S CA 0.909 59.206 58.200 0.161 0.000 0.972 54 S CB -1.532 61.800 63.200 0.221 0.000 0.774 54 S HN 0.023 nan 8.310 nan 0.000 0.501 55 F N 2.464 122.390 119.950 -0.041 0.000 2.179 55 F HA 0.183 4.710 4.527 -0.000 0.000 0.292 55 F C 2.293 178.036 175.800 -0.095 0.000 1.089 55 F CA 1.116 58.958 58.000 -0.264 0.000 1.295 55 F CB -0.421 38.350 39.000 -0.381 0.000 1.041 55 F HN 0.177 nan 8.300 nan 0.000 0.487 56 E N -0.151 120.086 120.200 0.061 0.000 2.114 56 E HA -0.335 4.015 4.350 -0.000 0.000 0.199 56 E C 1.987 178.572 176.600 -0.025 0.000 1.008 56 E CA 1.757 58.180 56.400 0.038 0.000 0.810 56 E CB -0.316 29.447 29.700 0.105 0.000 0.739 56 E HN 0.377 nan 8.360 nan 0.000 0.456 57 E N 0.925 121.096 120.200 -0.048 0.000 2.028 57 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 57 E C 1.916 178.423 176.600 -0.154 0.000 0.988 57 E CA 1.419 57.778 56.400 -0.069 0.000 0.799 57 E CB -0.327 29.350 29.700 -0.038 0.000 0.755 57 E HN 0.227 nan 8.360 nan 0.000 0.447 58 A N -0.385 122.285 122.820 -0.250 0.000 2.076 58 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 58 A C 2.060 179.407 177.584 -0.395 0.000 1.160 58 A CA 1.333 53.170 52.037 -0.334 0.000 0.653 58 A CB -0.811 17.927 19.000 -0.436 0.000 0.801 58 A HN 0.426 nan 8.150 nan 0.000 0.455 59 F N 1.287 120.859 119.950 -0.630 0.000 2.074 59 F HA -0.078 4.449 4.527 -0.000 0.000 0.290 59 F C 2.570 178.177 175.800 -0.321 0.000 1.118 59 F CA 1.561 59.222 58.000 -0.564 0.000 1.199 59 F CB -0.557 38.111 39.000 -0.553 0.000 1.012 59 F HN 0.336 nan 8.300 nan 0.000 0.472 60 R N 0.480 120.808 120.500 -0.286 0.000 2.117 60 R HA -0.221 4.119 4.340 -0.000 0.000 0.243 60 R C 2.111 178.238 176.300 -0.289 0.000 1.143 60 R CA 1.777 57.690 56.100 -0.312 0.000 0.968 60 R CB -0.812 29.412 30.300 -0.127 0.000 0.863 60 R HN 0.162 nan 8.270 nan 0.000 0.444 61 K N 0.896 121.157 120.400 -0.231 0.000 1.988 61 K HA -0.117 4.203 4.320 -0.000 0.000 0.221 61 K C 2.169 178.636 176.600 -0.222 0.000 1.053 61 K CA 1.890 58.064 56.287 -0.189 0.000 0.959 61 K CB -0.046 32.353 32.500 -0.168 0.000 0.728 61 K HN 0.072 nan 8.250 nan 0.000 0.447 62 R N -0.318 120.019 120.500 -0.270 0.000 2.276 62 R HA 0.081 4.421 4.340 -0.000 0.000 0.203 62 R C 1.802 177.901 176.300 -0.336 0.000 1.017 62 R CA 0.926 56.866 56.100 -0.266 0.000 1.010 62 R CB -0.201 29.949 30.300 -0.250 0.000 0.900 62 R HN 0.355 nan 8.270 nan 0.000 0.469 63 A N 0.244 122.771 122.820 -0.489 0.000 2.095 63 A HA 0.213 4.533 4.320 -0.000 0.000 0.212 63 A C 2.059 179.443 177.584 -0.334 0.000 1.162 63 A CA 0.834 52.533 52.037 -0.563 0.000 0.753 63 A CB 0.033 18.379 19.000 -1.089 0.000 0.840 63 A HN 0.220 nan 8.150 nan 0.000 0.468 64 A N 0.265 122.926 122.820 -0.266 0.000 2.119 64 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 64 A C 1.508 179.015 177.584 -0.129 0.000 1.152 64 A CA 1.021 52.956 52.037 -0.170 0.000 0.708 64 A CB -0.322 18.593 19.000 -0.141 0.000 0.805 64 A HN 0.585 nan 8.150 nan 0.000 0.460 65 E N -1.086 119.031 120.200 -0.138 0.000 2.494 65 E HA 0.152 4.502 4.350 -0.000 0.000 0.193 65 E C -0.890 175.658 176.600 -0.086 0.000 1.074 65 E CA -0.042 56.297 56.400 -0.102 0.000 0.867 65 E CB 0.124 29.762 29.700 -0.103 0.000 0.924 65 E HN 0.465 nan 8.360 nan 0.000 0.502 66 I N 0.125 120.638 120.570 -0.095 0.000 2.608 66 I HA 0.176 4.346 4.170 -0.000 0.000 0.295 66 I C -0.498 175.588 176.117 -0.052 0.000 1.049 66 I CA -0.425 60.835 61.300 -0.066 0.000 1.063 66 I CB 2.531 40.492 38.000 -0.065 0.000 1.248 66 I HN -0.303 nan 8.210 nan 0.000 0.424 67 T N 5.736 120.273 114.554 -0.029 0.000 2.879 67 T HA 0.564 4.914 4.350 -0.000 0.000 0.290 67 T C -2.460 172.239 174.700 -0.002 0.000 0.993 67 T CA -0.923 61.166 62.100 -0.018 0.000 0.975 67 T CB 1.466 70.323 68.868 -0.018 0.000 0.981 67 T HN 0.425 nan 8.240 nan 0.000 0.439 68 P HA 0.287 nan 4.420 nan 0.000 0.276 68 P C -0.282 177.020 177.300 0.002 0.000 1.230 68 P CA -0.554 62.549 63.100 0.005 0.000 0.776 68 P CB 0.610 32.321 31.700 0.018 0.000 0.888 69 S N 3.944 119.632 115.700 -0.020 0.000 2.498 69 S HA 0.202 4.672 4.470 -0.000 0.000 0.281 69 S C -1.669 172.929 174.600 -0.005 0.000 1.265 69 S CA -1.024 57.145 58.200 -0.052 0.000 1.071 69 S CB -0.492 62.652 63.200 -0.094 0.000 0.894 69 S HN 0.402 nan 8.310 nan 0.000 0.491 70 P HA 0.164 nan 4.420 nan 0.000 0.269 70 P C -0.229 177.221 177.300 0.250 0.000 1.215 70 P CA -0.480 62.735 63.100 0.191 0.000 0.780 70 P CB 0.545 32.465 31.700 0.366 0.000 0.898 71 R N 1.238 121.949 120.500 0.352 0.000 2.607 71 R HA 0.745 5.085 4.340 -0.000 0.000 0.261 71 R C -0.848 175.763 176.300 0.518 0.000 1.051 71 R CA -1.101 55.225 56.100 0.377 0.000 1.110 71 R CB 0.379 30.810 30.300 0.218 0.000 1.158 71 R HN 0.310 nan 8.270 nan 0.000 0.543 72 L N 1.847 123.301 121.223 0.385 0.000 2.404 72 L HA 0.432 4.772 4.340 -0.000 0.000 0.272 72 L C -1.584 175.382 176.870 0.159 0.000 0.980 72 L CA -0.578 54.325 54.840 0.105 0.000 0.836 72 L CB 1.713 43.592 42.059 -0.300 0.000 1.238 72 L HN 0.621 nan 8.230 nan 0.000 0.408 73 L N 5.984 127.328 121.223 0.202 0.000 2.317 73 L HA 0.612 4.952 4.340 -0.000 0.000 0.281 73 L C -0.553 176.569 176.870 0.420 0.000 1.024 73 L CA -0.638 54.394 54.840 0.319 0.000 0.810 73 L CB 1.789 44.004 42.059 0.260 0.000 1.240 73 L HN 0.509 nan 8.230 nan 0.000 0.427 74 I N 2.355 123.189 120.570 0.440 0.000 2.474 74 I HA 0.370 4.540 4.170 -0.000 0.000 0.294 74 I C -1.320 174.817 176.117 0.033 0.000 1.005 74 I CA -0.712 60.732 61.300 0.239 0.000 1.113 74 I CB 2.255 40.349 38.000 0.157 0.000 1.289 74 I HN 0.464 nan 8.210 nan 0.000 0.436 75 Y N 5.260 125.362 120.300 -0.330 0.000 2.373 75 Y HA 0.438 4.988 4.550 -0.000 0.000 0.336 75 Y C -1.122 174.579 175.900 -0.331 0.000 0.979 75 Y CA -0.815 56.895 58.100 -0.651 0.000 1.080 75 Y CB 1.473 39.280 38.460 -1.087 0.000 1.190 75 Y HN 0.495 nan 8.280 nan 0.000 0.446 76 N N 4.239 122.573 118.700 -0.611 0.000 2.511 76 N HA 0.549 5.289 4.740 -0.000 0.000 0.249 76 N C -0.403 174.859 175.510 -0.414 0.000 0.971 76 N CA -0.444 52.401 53.050 -0.340 0.000 0.938 76 N CB 1.096 39.443 38.487 -0.234 0.000 1.131 76 N HN 0.793 nan 8.380 nan 0.000 0.505 77 R N 2.357 122.774 120.500 -0.138 0.000 2.500 77 R HA 0.549 4.889 4.340 -0.000 0.000 0.277 77 R C -2.532 173.737 176.300 -0.051 0.000 1.026 77 R CA -1.712 54.371 56.100 -0.029 0.000 1.058 77 R CB -0.681 29.704 30.300 0.141 0.000 1.078 77 R HN 0.406 nan 8.270 nan 0.000 0.509 78 P HA 0.099 nan 4.420 nan 0.000 0.265 78 P C -2.495 174.792 177.300 -0.022 0.000 1.193 78 P CA -0.932 62.147 63.100 -0.036 0.000 0.765 78 P CB 0.217 31.901 31.700 -0.026 0.000 0.823 79 P HA 0.213 nan 4.420 nan 0.000 0.272 79 P C 0.387 177.679 177.300 -0.013 0.000 1.254 79 P CA 0.989 64.077 63.100 -0.020 0.000 0.795 79 P CB 0.000 31.688 31.700 -0.021 0.000 1.022 80 G N 0.378 109.171 108.800 -0.012 0.000 2.730 80 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 80 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 80 G C 0.364 175.258 174.900 -0.009 0.000 1.343 80 G CA -0.006 45.089 45.100 -0.009 0.000 0.826 80 G HN 0.629 nan 8.290 nan 0.000 0.582 81 E N -0.274 119.921 120.200 -0.009 0.000 2.485 81 E HA 0.154 4.504 4.350 -0.000 0.000 0.194 81 E C 1.867 178.463 176.600 -0.006 0.000 1.098 81 E CA 0.736 57.130 56.400 -0.010 0.000 0.878 81 E CB 0.091 29.783 29.700 -0.014 0.000 0.939 81 E HN 0.419 nan 8.360 nan 0.000 0.503 82 V N 1.585 121.497 119.914 -0.003 0.000 2.323 82 V HA -0.255 3.865 4.120 -0.000 0.000 0.244 82 V C 2.456 178.552 176.094 0.005 0.000 1.041 82 V CA 1.933 64.233 62.300 -0.000 0.000 1.025 82 V CB -0.599 31.223 31.823 -0.000 0.000 0.656 82 V HN 0.489 nan 8.190 nan 0.000 0.451 83 S N -0.043 115.660 115.700 0.006 0.000 2.584 83 S HA -0.161 4.309 4.470 -0.000 0.000 0.240 83 S C 1.269 175.878 174.600 0.014 0.000 0.975 83 S CA 0.851 59.059 58.200 0.015 0.000 0.949 83 S CB -0.561 62.650 63.200 0.019 0.000 0.761 83 S HN 0.627 nan 8.310 nan 0.000 0.536 84 K N 2.462 122.868 120.400 0.010 0.000 2.765 84 K HA 0.200 4.520 4.320 -0.000 0.000 0.246 84 K C -0.369 176.245 176.600 0.023 0.000 1.254 84 K CA -0.206 56.091 56.287 0.016 0.000 1.219 84 K CB -0.172 32.331 32.500 0.005 0.000 1.747 84 K HN 0.519 nan 8.250 nan 0.000 0.372 85 S N -0.747 114.969 115.700 0.026 0.000 2.704 85 S HA 0.399 4.869 4.470 -0.000 0.000 0.296 85 S C 0.832 175.453 174.600 0.035 0.000 1.138 85 S CA -1.066 57.152 58.200 0.029 0.000 0.875 85 S CB 1.598 64.808 63.200 0.017 0.000 1.151 85 S HN 0.362 nan 8.310 nan 0.000 0.500 86 R N 0.785 121.306 120.500 0.036 0.000 2.083 86 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 86 R C 2.567 178.868 176.300 0.002 0.000 1.137 86 R CA 2.185 58.302 56.100 0.029 0.000 0.951 86 R CB -0.638 29.677 30.300 0.026 0.000 0.851 86 R HN 0.917 nan 8.270 nan 0.000 0.434 87 Q N -0.268 119.536 119.800 0.007 0.000 2.096 87 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 87 Q C 1.564 177.566 176.000 0.003 0.000 0.982 87 Q CA 2.035 57.841 55.803 0.006 0.000 0.850 87 Q CB -0.522 28.224 28.738 0.013 0.000 0.901 87 Q HN 0.098 nan 8.270 nan 0.000 0.422 88 T N 1.095 115.651 114.554 0.004 0.000 2.857 88 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 88 T C 1.621 176.287 174.700 -0.058 0.000 1.048 88 T CA 1.360 63.461 62.100 0.000 0.000 1.139 88 T CB -0.118 68.759 68.868 0.015 0.000 0.874 88 T HN 0.369 nan 8.240 nan 0.000 0.455 89 K N 1.226 121.588 120.400 -0.063 0.000 2.026 89 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 89 K C 2.514 179.040 176.600 -0.123 0.000 1.048 89 K CA 1.291 57.505 56.287 -0.123 0.000 0.929 89 K CB -0.333 32.084 32.500 -0.138 0.000 0.713 89 K HN 0.270 nan 8.250 nan 0.000 0.439 90 A N 1.864 124.638 122.820 -0.076 0.000 1.865 90 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 90 A C 1.746 179.318 177.584 -0.020 0.000 1.191 90 A CA 2.061 54.069 52.037 -0.048 0.000 0.623 90 A CB -0.712 18.273 19.000 -0.025 0.000 0.826 90 A HN 0.440 nan 8.150 nan 0.000 0.444 91 D N 0.169 120.564 120.400 -0.009 0.000 2.106 91 D HA -0.170 4.470 4.640 -0.000 0.000 0.191 91 D C 1.889 178.179 176.300 -0.016 0.000 0.997 91 D CA 1.564 55.589 54.000 0.041 0.000 0.834 91 D CB -0.491 40.364 40.800 0.091 0.000 0.956 91 D HN 0.522 nan 8.370 nan 0.000 0.448 92 I N 1.185 121.595 120.570 -0.266 0.000 2.335 92 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 92 I C 2.281 178.339 176.117 -0.098 0.000 1.129 92 I CA 1.138 62.127 61.300 -0.519 0.000 1.402 92 I CB -0.220 37.399 38.000 -0.635 0.000 1.069 92 I HN 0.052 nan 8.210 nan 0.000 0.424 93 E N 0.731 120.915 120.200 -0.026 0.000 2.016 93 E HA -0.192 4.158 4.350 -0.000 0.000 0.190 93 E C 1.733 178.441 176.600 0.180 0.000 0.985 93 E CA 1.236 57.704 56.400 0.114 0.000 0.802 93 E CB -0.122 29.618 29.700 0.067 0.000 0.762 93 E HN 0.446 nan 8.360 nan 0.000 0.448 94 D N 0.281 120.753 120.400 0.121 0.000 2.190 94 D HA -0.190 4.450 4.640 -0.000 0.000 0.200 94 D C 1.558 177.954 176.300 0.161 0.000 0.992 94 D CA 0.784 54.855 54.000 0.117 0.000 0.854 94 D CB -0.351 40.506 40.800 0.095 0.000 0.936 94 D HN 0.301 nan 8.370 nan 0.000 0.462 95 W N 0.889 122.200 121.300 0.019 0.000 2.418 95 W HA -0.016 4.644 4.660 -0.000 0.000 0.292 95 W C 2.183 178.723 176.519 0.036 0.000 1.213 95 W CA 0.860 58.236 57.345 0.051 0.000 1.283 95 W CB -0.131 29.381 29.460 0.087 0.000 1.119 95 W HN -0.164 nan 8.180 nan 0.000 0.542 96 M N -0.191 119.492 119.600 0.139 0.000 2.447 96 M HA -0.035 4.445 4.480 -0.000 0.000 0.264 96 M C 1.696 178.013 176.300 0.029 0.000 1.095 96 M CA 1.041 56.309 55.300 -0.053 0.000 1.125 96 M CB -0.217 32.297 32.600 -0.143 0.000 1.389 96 M HN -0.022 nan 8.290 nan 0.000 0.459 97 L N -1.476 119.821 121.223 0.124 0.000 2.446 97 L HA 0.024 4.364 4.340 -0.000 0.000 0.219 97 L C 1.812 178.676 176.870 -0.010 0.000 1.116 97 L CA 0.414 55.311 54.840 0.095 0.000 0.844 97 L CB -0.145 41.958 42.059 0.074 0.000 0.970 97 L HN 0.097 nan 8.230 nan 0.000 0.457 98 S N -1.124 114.534 115.700 -0.071 0.000 2.575 98 S HA 0.104 4.574 4.470 -0.000 0.000 0.215 98 S C 0.708 175.196 174.600 -0.186 0.000 0.966 98 S CA -0.149 57.988 58.200 -0.105 0.000 0.911 98 S CB 0.042 63.197 63.200 -0.076 0.000 0.780 98 S HN 0.247 nan 8.310 nan 0.000 0.514 99 Q N 2.746 122.396 119.800 -0.250 0.000 2.368 99 Q HA 0.263 4.603 4.340 -0.000 0.000 0.237 99 Q C -0.432 175.490 176.000 -0.130 0.000 0.987 99 Q CA 0.023 55.667 55.803 -0.263 0.000 0.896 99 Q CB 0.464 29.005 28.738 -0.328 0.000 1.241 99 Q HN 0.404 nan 8.270 nan 0.000 0.485 100 N N 0.520 119.161 118.700 -0.099 0.000 2.573 100 N HA 0.370 5.110 4.740 -0.000 0.000 0.262 100 N C -2.560 172.931 175.510 -0.033 0.000 1.029 100 N CA -1.258 51.761 53.050 -0.052 0.000 0.882 100 N CB 0.720 39.183 38.487 -0.040 0.000 1.204 100 N HN 0.218 nan 8.380 nan 0.000 0.519 101 P HA 0.409 nan 4.420 nan 0.000 0.274 101 P C -2.751 174.531 177.300 -0.031 0.000 1.231 101 P CA -1.064 62.025 63.100 -0.018 0.000 0.790 101 P CB 0.398 32.097 31.700 -0.001 0.000 0.951 102 P HA 0.011 nan 4.420 nan 0.000 0.269 102 P C -0.279 177.035 177.300 0.022 0.000 1.217 102 P CA -0.121 62.971 63.100 -0.014 0.000 0.783 102 P CB 0.251 31.955 31.700 0.007 0.000 0.898 103 C N 2.883 122.212 119.300 0.049 0.000 2.657 103 C HA 0.380 4.840 4.460 -0.000 0.000 0.404 103 C C 1.572 176.686 174.990 0.207 0.000 1.369 103 C CA 0.007 59.066 59.018 0.068 0.000 1.665 103 C CB -0.877 26.822 27.740 -0.068 0.000 2.453 103 C HN 0.656 nan 8.230 nan 0.000 0.599 104 G N 2.820 111.695 108.800 0.125 0.000 2.508 104 G HA2 0.238 4.198 3.960 -0.000 0.000 0.278 104 G HA3 0.238 4.198 3.960 -0.000 0.000 0.278 104 G C 0.775 175.772 174.900 0.161 0.000 1.389 104 G CA -0.613 44.563 45.100 0.127 0.000 1.050 104 G HN 0.764 nan 8.290 nan 0.000 0.522 105 R N -0.161 120.404 120.500 0.109 0.000 2.307 105 R HA 0.012 4.352 4.340 -0.000 0.000 0.199 105 R C 1.462 177.819 176.300 0.095 0.000 1.000 105 R CA 0.958 57.127 56.100 0.116 0.000 1.023 105 R CB 0.166 30.513 30.300 0.078 0.000 0.908 105 R HN 0.688 nan 8.270 nan 0.000 0.473 106 D N -0.314 120.123 120.400 0.061 0.000 2.348 106 D HA -0.042 4.598 4.640 -0.000 0.000 0.211 106 D C 0.146 176.436 176.300 -0.016 0.000 0.998 106 D CA 0.149 54.165 54.000 0.027 0.000 0.873 106 D CB -0.123 40.687 40.800 0.016 0.000 0.925 106 D HN -0.207 nan 8.370 nan 0.000 0.524 107 T N 0.596 115.150 114.554 -0.000 0.000 2.906 107 T HA 0.155 4.505 4.350 -0.000 0.000 0.329 107 T C 0.086 174.747 174.700 -0.064 0.000 1.091 107 T CA 0.070 62.137 62.100 -0.055 0.000 1.127 107 T CB 1.550 70.392 68.868 -0.045 0.000 1.035 107 T HN -0.076 nan 8.240 nan 0.000 0.547 108 V N 3.739 123.571 119.914 -0.137 0.000 2.447 108 V HA 0.278 4.398 4.120 -0.000 0.000 0.292 108 V C -0.069 176.065 176.094 0.066 0.000 1.021 108 V CA -0.827 61.444 62.300 -0.049 0.000 0.850 108 V CB 1.810 33.515 31.823 -0.196 0.000 1.005 108 V HN 0.732 nan 8.190 nan 0.000 0.426 109 V N 5.921 125.926 119.914 0.153 0.000 2.498 109 V HA 0.433 4.553 4.120 -0.000 0.000 0.279 109 V C 0.061 176.304 176.094 0.248 0.000 1.048 109 V CA -0.442 61.963 62.300 0.174 0.000 0.967 109 V CB 1.489 33.396 31.823 0.140 0.000 0.988 109 V HN 0.556 nan 8.190 nan 0.000 0.473 110 I N 3.800 124.495 120.570 0.208 0.000 2.339 110 I HA 0.513 4.683 4.170 -0.000 0.000 0.290 110 I C 0.470 176.672 176.117 0.141 0.000 0.994 110 I CA -0.490 60.930 61.300 0.200 0.000 1.191 110 I CB 1.309 39.422 38.000 0.189 0.000 1.343 110 I HN 0.694 nan 8.210 nan 0.000 0.458 111 A N 7.462 130.363 122.820 0.135 0.000 2.582 111 A HA 0.506 4.826 4.320 -0.000 0.000 0.336 111 A C -0.525 177.031 177.584 -0.047 0.000 1.445 111 A CA -0.425 51.657 52.037 0.075 0.000 0.997 111 A CB 0.018 19.110 19.000 0.153 0.000 1.148 111 A HN 0.584 nan 8.150 nan 0.000 0.514 112 L N 3.357 124.510 121.223 -0.117 0.000 2.272 112 L HA 0.735 5.075 4.340 -0.000 0.000 0.284 112 L C 0.409 177.114 176.870 -0.274 0.000 1.045 112 L CA 1.117 55.775 54.840 -0.304 0.000 0.842 112 L CB 0.364 42.190 42.059 -0.388 0.000 1.224 112 L HN 0.914 nan 8.230 nan 0.000 0.430 113 G N 2.238 110.852 108.800 -0.311 0.000 2.344 113 G HA2 0.415 4.375 3.960 -0.000 0.000 0.282 113 G HA3 0.415 4.375 3.960 -0.000 0.000 0.282 113 G C -0.644 174.132 174.900 -0.207 0.000 1.281 113 G CA -0.237 44.717 45.100 -0.243 0.000 0.877 113 G HN 0.797 nan 8.290 nan 0.000 0.494 114 G N -1.225 107.494 108.800 -0.135 0.000 2.782 114 G HA2 0.576 4.536 3.960 -0.000 0.000 0.201 114 G HA3 0.576 4.536 3.960 -0.000 0.000 0.201 114 G C 1.494 176.357 174.900 -0.062 0.000 1.374 114 G CA 0.675 45.714 45.100 -0.102 0.000 1.039 114 G HN 1.718 nan 8.290 nan 0.000 0.576 115 G N -0.697 108.075 108.800 -0.047 0.000 2.574 115 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 115 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 115 G C 1.726 176.610 174.900 -0.026 0.000 1.173 115 G CA 1.875 46.954 45.100 -0.034 0.000 0.772 115 G HN 0.461 nan 8.290 nan 0.000 0.585 116 V N 1.412 121.310 119.914 -0.028 0.000 2.252 116 V HA -0.198 3.922 4.120 -0.000 0.000 0.249 116 V C 2.822 178.910 176.094 -0.011 0.000 1.056 116 V CA 1.607 63.896 62.300 -0.019 0.000 1.022 116 V CB -0.413 31.399 31.823 -0.019 0.000 0.641 116 V HN 0.310 nan 8.190 nan 0.000 0.445 117 I N 0.848 121.405 120.570 -0.021 0.000 2.252 117 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 117 I C 2.636 178.758 176.117 0.009 0.000 1.102 117 I CA 1.938 63.228 61.300 -0.016 0.000 1.385 117 I CB -1.931 36.043 38.000 -0.045 0.000 1.064 117 I HN 0.406 nan 8.210 nan 0.000 0.414 118 G N 0.980 109.786 108.800 0.009 0.000 2.421 118 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 118 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 118 G C 1.305 176.256 174.900 0.084 0.000 1.171 118 G CA 0.783 45.916 45.100 0.056 0.000 0.775 118 G HN 0.323 nan 8.290 nan 0.000 0.543 119 D N 0.207 120.635 120.400 0.047 0.000 2.097 119 D HA -0.098 4.542 4.640 -0.000 0.000 0.195 119 D C 2.439 178.785 176.300 0.076 0.000 0.989 119 D CA 0.887 54.915 54.000 0.046 0.000 0.827 119 D CB -0.344 40.459 40.800 0.005 0.000 0.966 119 D HN 0.274 nan 8.370 nan 0.000 0.456 120 L N 1.040 122.299 121.223 0.061 0.000 1.976 120 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 120 L C 2.246 179.137 176.870 0.034 0.000 1.071 120 L CA 1.920 56.801 54.840 0.068 0.000 0.746 120 L CB -1.090 40.984 42.059 0.025 0.000 0.890 120 L HN -0.074 nan 8.230 nan 0.000 0.432 121 T N -0.183 114.378 114.554 0.012 0.000 2.652 121 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 121 T C 1.743 176.391 174.700 -0.086 0.000 1.039 121 T CA 1.465 63.556 62.100 -0.016 0.000 1.153 121 T CB -1.252 67.646 68.868 0.050 0.000 0.863 121 T HN 0.613 nan 8.240 nan 0.000 0.428 122 G N 0.766 109.539 108.800 -0.045 0.000 2.469 122 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 122 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 122 G C 1.341 176.114 174.900 -0.211 0.000 1.136 122 G CA 0.584 45.489 45.100 -0.325 0.000 0.759 122 G HN 0.458 nan 8.290 nan 0.000 0.562 123 F N 1.222 121.054 119.950 -0.196 0.000 2.325 123 F HA 0.096 4.623 4.527 -0.000 0.000 0.299 123 F C 2.497 178.171 175.800 -0.209 0.000 1.090 123 F CA 0.186 58.078 58.000 -0.179 0.000 1.392 123 F CB -0.283 38.650 39.000 -0.111 0.000 1.053 123 F HN 0.017 nan 8.300 nan 0.000 0.521 124 V N 0.429 120.193 119.914 -0.251 0.000 2.307 124 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 124 V C 2.792 178.726 176.094 -0.267 0.000 1.045 124 V CA 1.779 63.884 62.300 -0.325 0.000 1.024 124 V CB -1.515 30.173 31.823 -0.224 0.000 0.651 124 V HN 0.379 nan 8.190 nan 0.000 0.449 125 A N 0.753 123.421 122.820 -0.253 0.000 1.933 125 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 125 A C 2.548 179.918 177.584 -0.355 0.000 1.175 125 A CA 2.141 54.069 52.037 -0.181 0.000 0.628 125 A CB -0.768 18.146 19.000 -0.142 0.000 0.814 125 A HN 0.690 nan 8.150 nan 0.000 0.444 126 S N -0.187 115.110 115.700 -0.672 0.000 2.383 126 S HA -0.187 4.283 4.470 -0.000 0.000 0.229 126 S C 1.802 175.868 174.600 -0.891 0.000 1.030 126 S CA 2.166 59.539 58.200 -1.377 0.000 1.002 126 S CB -1.084 61.688 63.200 -0.714 0.000 0.829 126 S HN 0.858 nan 8.310 nan 0.000 0.467 127 T N -3.638 110.617 114.554 -0.499 0.000 2.990 127 T HA 0.226 4.576 4.350 -0.000 0.000 0.250 127 T C 0.418 174.978 174.700 -0.233 0.000 1.041 127 T CA -0.527 61.358 62.100 -0.358 0.000 1.010 127 T CB -0.732 67.925 68.868 -0.351 0.000 1.003 127 T HN 0.330 nan 8.240 nan 0.000 0.499 128 Y N 3.505 123.634 120.300 -0.285 0.000 2.802 128 Y HA 0.250 4.800 4.550 -0.000 0.000 0.351 128 Y C 0.776 176.596 175.900 -0.133 0.000 1.237 128 Y CA -0.266 57.725 58.100 -0.180 0.000 1.599 128 Y CB -0.727 37.654 38.460 -0.132 0.000 1.214 128 Y HN 0.280 nan 8.280 nan 0.000 0.520 129 M N 6.006 125.352 119.600 -0.423 0.000 2.253 129 M HA -0.419 4.061 4.480 -0.000 0.000 0.195 129 M C 0.626 176.841 176.300 -0.142 0.000 0.512 129 M CA 1.117 56.246 55.300 -0.285 0.000 0.442 129 M CB -0.897 31.545 32.600 -0.263 0.000 1.189 129 M HN 0.844 nan 8.290 nan 0.000 0.923 130 R N -2.482 117.919 120.500 -0.165 0.000 3.847 130 R HA -0.137 4.203 4.340 -0.000 0.000 0.304 130 R C 0.481 176.678 176.300 -0.172 0.000 1.203 130 R CA 0.938 56.945 56.100 -0.154 0.000 0.835 130 R CB -2.355 27.892 30.300 -0.089 0.000 1.253 130 R HN 1.288 nan 8.270 nan 0.000 0.516 131 G N -1.121 107.575 108.800 -0.172 0.000 3.313 131 G HA2 0.220 4.180 3.960 -0.000 0.000 0.659 131 G HA3 0.220 4.180 3.960 -0.000 0.000 0.659 131 G C -0.570 174.472 174.900 0.237 0.000 1.286 131 G CA -0.542 44.490 45.100 -0.114 0.000 1.077 131 G HN 0.714 nan 8.290 nan 0.000 0.551 132 V N -0.172 119.946 119.914 0.340 0.000 3.040 132 V HA 0.879 4.999 4.120 -0.000 0.000 0.312 132 V C 0.509 176.884 176.094 0.469 0.000 1.115 132 V CA -1.703 60.803 62.300 0.343 0.000 0.998 132 V CB 1.802 33.765 31.823 0.233 0.000 1.042 132 V HN 0.967 nan 8.190 nan 0.000 0.433 133 R N 1.489 122.173 120.500 0.308 0.000 2.694 133 R HA 0.554 4.894 4.340 -0.000 0.000 0.268 133 R C -0.835 175.687 176.300 0.371 0.000 1.061 133 R CA 0.074 56.342 56.100 0.280 0.000 1.133 133 R CB 0.544 30.925 30.300 0.136 0.000 1.020 133 R HN 0.981 nan 8.270 nan 0.000 0.475 134 Y N -1.793 118.571 120.300 0.106 0.000 2.677 134 Y HA 0.550 5.100 4.550 -0.000 0.000 0.334 134 Y C -1.583 174.372 175.900 0.091 0.000 1.196 134 Y CA -1.487 56.683 58.100 0.117 0.000 1.059 134 Y CB 0.699 39.253 38.460 0.157 0.000 1.315 134 Y HN 0.354 nan 8.280 nan 0.000 0.455 135 V N -0.063 119.807 119.914 -0.073 0.000 3.040 135 V HA 0.685 4.805 4.120 -0.000 0.000 0.312 135 V C -1.316 174.720 176.094 -0.096 0.000 1.115 135 V CA -0.937 61.266 62.300 -0.162 0.000 0.998 135 V CB 2.151 34.050 31.823 0.127 0.000 1.042 135 V HN 0.875 nan 8.190 nan 0.000 0.433 136 Q N 1.718 121.436 119.800 -0.136 0.000 2.325 136 Q HA 0.602 4.942 4.340 -0.000 0.000 0.262 136 Q C -1.005 175.016 176.000 0.034 0.000 0.968 136 Q CA -0.391 55.380 55.803 -0.053 0.000 0.877 136 Q CB 2.091 30.764 28.738 -0.107 0.000 1.253 136 Q HN 0.806 nan 8.270 nan 0.000 0.448 137 V N 4.611 124.531 119.914 0.010 0.000 2.271 137 V HA 0.211 4.331 4.120 -0.000 0.000 0.259 137 V C -2.183 173.795 176.094 -0.194 0.000 1.030 137 V CA -1.516 60.771 62.300 -0.022 0.000 0.957 137 V CB 0.875 32.616 31.823 -0.136 0.000 1.186 137 V HN 0.542 nan 8.190 nan 0.000 0.471 138 P HA 0.102 nan 4.420 nan 0.000 0.265 138 P C 0.649 177.767 177.300 -0.303 0.000 1.222 138 P CA 0.389 63.381 63.100 -0.179 0.000 0.767 138 P CB 1.473 33.117 31.700 -0.093 0.000 0.801 139 T N 1.002 115.270 114.554 -0.475 0.000 3.054 139 T HA 0.028 4.378 4.350 -0.000 0.000 0.259 139 T C 0.993 175.528 174.700 -0.275 0.000 1.092 139 T CA 1.022 62.706 62.100 -0.693 0.000 1.121 139 T CB -0.045 68.383 68.868 -0.735 0.000 0.912 139 T HN 0.586 nan 8.240 nan 0.000 0.489 140 T N -0.253 114.201 114.554 -0.167 0.000 2.925 140 T HA 0.515 4.865 4.350 -0.000 0.000 0.285 140 T C 1.033 175.680 174.700 -0.089 0.000 1.021 140 T CA -0.876 61.174 62.100 -0.083 0.000 1.042 140 T CB 1.577 70.406 68.868 -0.065 0.000 1.037 140 T HN -0.113 nan 8.240 nan 0.000 0.481 141 L N 2.394 123.551 121.223 -0.110 0.000 2.042 141 L HA 0.046 4.386 4.340 -0.000 0.000 0.210 141 L C 2.205 178.986 176.870 -0.148 0.000 1.076 141 L CA 1.513 56.237 54.840 -0.193 0.000 0.749 141 L CB -1.105 40.715 42.059 -0.397 0.000 0.893 141 L HN 0.829 nan 8.230 nan 0.000 0.432 142 L N -0.419 120.740 121.223 -0.107 0.000 2.043 142 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 142 L C 2.352 179.198 176.870 -0.041 0.000 1.075 142 L CA 2.049 56.858 54.840 -0.052 0.000 0.752 142 L CB -0.711 41.343 42.059 -0.008 0.000 0.891 142 L HN 0.468 nan 8.230 nan 0.000 0.432 143 A N -1.068 121.719 122.820 -0.054 0.000 2.119 143 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 143 A C 2.117 179.665 177.584 -0.059 0.000 1.152 143 A CA 0.886 52.892 52.037 -0.053 0.000 0.708 143 A CB -0.207 18.751 19.000 -0.070 0.000 0.805 143 A HN 0.481 nan 8.150 nan 0.000 0.460 144 M N -0.492 119.064 119.600 -0.073 0.000 2.134 144 M HA -0.082 4.398 4.480 -0.000 0.000 0.262 144 M C 2.074 178.336 176.300 -0.062 0.000 1.076 144 M CA 1.818 57.075 55.300 -0.071 0.000 1.143 144 M CB -0.236 32.311 32.600 -0.088 0.000 1.346 144 M HN 0.383 nan 8.290 nan 0.000 0.421 145 V N -3.238 116.635 119.914 -0.067 0.000 3.406 145 V HA -0.010 4.110 4.120 -0.000 0.000 0.263 145 V C 0.789 176.875 176.094 -0.013 0.000 1.172 145 V CA 1.805 64.077 62.300 -0.047 0.000 1.140 145 V CB -0.185 31.598 31.823 -0.067 0.000 0.784 145 V HN 0.399 nan 8.190 nan 0.000 0.467 146 D N -0.459 119.936 120.400 -0.008 0.000 2.829 146 D HA 0.045 4.685 4.640 -0.000 0.000 0.250 146 D C 2.065 178.371 176.300 0.010 0.000 1.304 146 D CA 0.995 55.006 54.000 0.017 0.000 1.197 146 D CB 0.591 41.420 40.800 0.049 0.000 1.501 146 D HN 0.179 nan 8.370 nan 0.000 0.424 147 S N -0.048 115.653 115.700 0.002 0.000 2.365 147 S HA -0.229 4.241 4.470 -0.000 0.000 0.221 147 S C 2.122 176.722 174.600 0.000 0.000 1.037 147 S CA 3.151 61.349 58.200 -0.004 0.000 1.060 147 S CB -0.934 62.256 63.200 -0.016 0.000 0.974 147 S HN 0.384 nan 8.310 nan 0.000 0.427 148 S N 0.752 116.445 115.700 -0.011 0.000 2.440 148 S HA 0.081 4.551 4.470 -0.000 0.000 0.238 148 S C 0.767 175.356 174.600 -0.020 0.000 1.010 148 S CA 0.562 58.754 58.200 -0.012 0.000 0.972 148 S CB -0.852 62.326 63.200 -0.037 0.000 0.774 148 S HN 0.574 nan 8.310 nan 0.000 0.501 149 I N 1.488 122.047 120.570 -0.018 0.000 2.321 149 I HA 0.598 4.768 4.170 -0.000 0.000 0.291 149 I C 1.237 177.349 176.117 -0.008 0.000 0.998 149 I CA 0.087 61.374 61.300 -0.022 0.000 1.227 149 I CB 1.301 39.289 38.000 -0.020 0.000 1.368 149 I HN 0.369 nan 8.210 nan 0.000 0.466 150 G N 3.533 112.327 108.800 -0.011 0.000 2.624 150 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.190 150 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.190 150 G C 0.923 175.833 174.900 0.017 0.000 1.008 150 G CA -0.119 44.979 45.100 -0.003 0.000 0.731 150 G HN 1.227 nan 8.290 nan 0.000 0.478 151 G N 0.034 108.862 108.800 0.047 0.000 2.179 151 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 151 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 151 G C 0.247 175.223 174.900 0.126 0.000 0.977 151 G CA 1.080 46.245 45.100 0.109 0.000 0.641 151 G HN 0.842 nan 8.290 nan 0.000 0.533 152 K N 1.807 122.250 120.400 0.072 0.000 2.349 152 K HA 0.467 4.787 4.320 -0.000 0.000 0.288 152 K C 0.527 177.150 176.600 0.037 0.000 1.058 152 K CA 0.726 57.034 56.287 0.036 0.000 0.953 152 K CB 0.679 33.179 32.500 -0.000 0.000 0.997 152 K HN 0.433 nan 8.250 nan 0.000 0.477 153 T N -0.557 113.999 114.554 0.003 0.000 2.906 153 T HA 0.866 5.216 4.350 -0.000 0.000 0.295 153 T C -0.674 173.893 174.700 -0.222 0.000 1.061 153 T CA -0.833 61.255 62.100 -0.020 0.000 1.000 153 T CB 2.117 71.033 68.868 0.079 0.000 1.103 153 T HN 0.633 nan 8.240 nan 0.000 0.486 154 A N 1.253 123.943 122.820 -0.218 0.000 2.361 154 A HA 0.709 5.029 4.320 -0.000 0.000 0.297 154 A C -1.559 175.960 177.584 -0.108 0.000 1.036 154 A CA -0.728 51.060 52.037 -0.415 0.000 0.589 154 A CB 0.111 18.911 19.000 -0.333 0.000 1.418 154 A HN 1.722 nan 8.150 nan 0.000 0.539 155 I N -2.325 118.197 120.570 -0.079 0.000 3.239 155 I HA 0.804 4.974 4.170 -0.000 0.000 0.314 155 I C -1.468 174.639 176.117 -0.017 0.000 1.126 155 I CA -0.999 60.320 61.300 0.032 0.000 0.973 155 I CB 2.187 40.273 38.000 0.144 0.000 1.252 155 I HN 0.437 nan 8.210 nan 0.000 0.463 156 D N 1.566 121.963 120.400 -0.005 0.000 2.228 156 D HA 0.565 5.205 4.640 -0.000 0.000 0.247 156 D C -0.380 175.916 176.300 -0.006 0.000 0.995 156 D CA -0.037 53.951 54.000 -0.019 0.000 0.903 156 D CB 2.239 43.025 40.800 -0.024 0.000 1.205 156 D HN 0.829 nan 8.370 nan 0.000 0.459 157 T N -3.106 111.440 114.554 -0.014 0.000 2.907 157 T HA 0.472 4.822 4.350 -0.000 0.000 0.290 157 T C -2.256 172.438 174.700 -0.009 0.000 1.066 157 T CA -1.922 60.174 62.100 -0.006 0.000 1.012 157 T CB 1.859 70.723 68.868 -0.006 0.000 1.184 157 T HN -0.125 nan 8.240 nan 0.000 0.522 158 P HA 0.133 nan 4.420 nan 0.000 0.226 158 P C 0.929 178.225 177.300 -0.006 0.000 1.146 158 P CA 0.713 63.811 63.100 -0.004 0.000 0.773 158 P CB -0.039 31.661 31.700 -0.000 0.000 0.772 159 L N -3.240 117.977 121.223 -0.010 0.000 2.616 159 L HA 0.404 4.744 4.340 -0.000 0.000 0.229 159 L C 1.062 177.919 176.870 -0.023 0.000 1.110 159 L CA -0.075 54.757 54.840 -0.012 0.000 0.884 159 L CB 0.049 42.101 42.059 -0.011 0.000 1.115 159 L HN 0.005 nan 8.230 nan 0.000 0.481 160 G N -0.577 108.206 108.800 -0.029 0.000 2.328 160 G HA2 0.110 4.070 3.960 -0.000 0.000 0.299 160 G HA3 0.110 4.070 3.960 -0.000 0.000 0.299 160 G C -1.614 173.255 174.900 -0.052 0.000 1.435 160 G CA -0.864 44.209 45.100 -0.045 0.000 0.865 160 G HN -0.284 nan 8.290 nan 0.000 0.601 161 K N 1.099 121.457 120.400 -0.070 0.000 2.144 161 K HA 0.287 4.607 4.320 -0.000 0.000 0.270 161 K C 0.371 176.916 176.600 -0.091 0.000 1.005 161 K CA -0.602 55.638 56.287 -0.079 0.000 0.932 161 K CB 0.607 33.050 32.500 -0.096 0.000 1.021 161 K HN 0.631 nan 8.250 nan 0.000 0.462 162 N N 2.251 120.895 118.700 -0.093 0.000 2.678 162 N HA -0.228 4.512 4.740 -0.000 0.000 0.268 162 N C 0.427 175.864 175.510 -0.122 0.000 1.010 162 N CA 0.448 53.427 53.050 -0.118 0.000 0.784 162 N CB -0.854 37.560 38.487 -0.121 0.000 0.905 162 N HN 0.494 nan 8.380 nan 0.000 0.552 163 L N -0.848 120.312 121.223 -0.106 0.000 2.408 163 L HA 0.205 4.545 4.340 -0.000 0.000 0.215 163 L C 0.603 177.406 176.870 -0.111 0.000 1.081 163 L CA 0.635 55.419 54.840 -0.093 0.000 0.840 163 L CB 0.195 42.217 42.059 -0.061 0.000 1.002 163 L HN 0.170 nan 8.230 nan 0.000 0.468 164 I N 0.334 120.819 120.570 -0.142 0.000 2.418 164 I HA 0.673 4.843 4.170 -0.000 0.000 0.287 164 I C 0.281 176.075 176.117 -0.538 0.000 1.008 164 I CA -0.299 60.895 61.300 -0.178 0.000 1.104 164 I CB 0.743 38.741 38.000 -0.004 0.000 1.264 164 I HN 0.031 nan 8.210 nan 0.000 0.438 165 G N 3.812 112.179 108.800 -0.721 0.000 2.340 165 G HA2 0.787 4.747 3.960 -0.000 0.000 0.299 165 G HA3 0.787 4.747 3.960 -0.000 0.000 0.299 165 G C -2.162 172.347 174.900 -0.653 0.000 1.291 165 G CA 0.039 44.315 45.100 -1.373 0.000 0.841 165 G HN 0.835 nan 8.290 nan 0.000 0.500 166 A N -0.992 121.566 122.820 -0.436 0.000 2.609 166 A HA 0.727 5.047 4.320 -0.000 0.000 0.291 166 A C -1.367 176.232 177.584 0.024 0.000 1.096 166 A CA -0.595 51.388 52.037 -0.090 0.000 0.684 166 A CB 1.375 20.398 19.000 0.038 0.000 1.282 166 A HN 0.856 nan 8.150 nan 0.000 0.412 167 I N 1.543 122.177 120.570 0.106 0.000 2.287 167 I HA 0.202 4.372 4.170 -0.000 0.000 0.290 167 I C -0.779 175.549 176.117 0.352 0.000 1.069 167 I CA 0.080 61.477 61.300 0.162 0.000 1.237 167 I CB -0.169 37.895 38.000 0.106 0.000 1.418 167 I HN 0.686 nan 8.210 nan 0.000 0.481 168 W N 6.980 128.325 121.300 0.075 0.000 2.587 168 W HA 0.290 4.950 4.660 -0.000 0.000 0.324 168 W C -0.551 176.111 176.519 0.237 0.000 1.008 168 W CA -0.719 56.704 57.345 0.129 0.000 1.265 168 W CB 1.899 31.408 29.460 0.082 0.000 1.328 168 W HN 0.408 nan 8.180 nan 0.000 0.432 169 Q N 5.900 125.666 119.800 -0.057 0.000 2.314 169 Q HA 0.202 4.542 4.340 -0.000 0.000 0.258 169 Q C -1.966 173.942 176.000 -0.154 0.000 0.954 169 Q CA -1.681 54.073 55.803 -0.082 0.000 0.890 169 Q CB 0.812 29.456 28.738 -0.157 0.000 1.210 169 Q HN 0.244 nan 8.270 nan 0.000 0.410 170 P HA 0.095 nan 4.420 nan 0.000 0.280 170 P C 0.122 177.173 177.300 -0.414 0.000 1.244 170 P CA -0.128 62.532 63.100 -0.733 0.000 0.784 170 P CB 0.912 32.122 31.700 -0.817 0.000 0.913 171 T N 1.497 115.845 114.554 -0.345 0.000 2.833 171 T HA -0.047 4.303 4.350 -0.000 0.000 0.269 171 T C 0.803 175.383 174.700 -0.200 0.000 1.054 171 T CA 1.430 63.412 62.100 -0.196 0.000 1.135 171 T CB -0.072 68.741 68.868 -0.091 0.000 0.869 171 T HN 0.399 nan 8.240 nan 0.000 0.466 172 K N 0.143 120.381 120.400 -0.269 0.000 2.508 172 K HA 0.567 4.887 4.320 -0.000 0.000 0.260 172 K C -1.348 174.999 176.600 -0.421 0.000 0.949 172 K CA -0.582 55.484 56.287 -0.368 0.000 0.834 172 K CB 2.597 34.824 32.500 -0.456 0.000 1.365 172 K HN 0.028 nan 8.250 nan 0.000 0.437 173 I N 2.649 122.943 120.570 -0.461 0.000 2.542 173 I HA 0.211 4.381 4.170 -0.000 0.000 0.278 173 I C -1.196 174.748 176.117 -0.288 0.000 1.069 173 I CA -0.746 60.375 61.300 -0.299 0.000 1.100 173 I CB 0.797 38.683 38.000 -0.189 0.000 1.204 173 I HN 0.392 nan 8.210 nan 0.000 0.470 174 Y N 6.020 126.331 120.300 0.019 0.000 2.504 174 Y HA 0.312 4.862 4.550 -0.000 0.000 0.351 174 Y C 0.548 176.462 175.900 0.023 0.000 0.988 174 Y CA -0.711 57.418 58.100 0.049 0.000 1.239 174 Y CB 0.574 39.123 38.460 0.149 0.000 1.128 174 Y HN 0.338 nan 8.280 nan 0.000 0.525 175 I N 3.941 124.571 120.570 0.100 0.000 2.241 175 I HA 0.038 4.208 4.170 -0.000 0.000 0.294 175 I C 0.155 176.260 176.117 -0.019 0.000 1.145 175 I CA -0.341 60.973 61.300 0.023 0.000 1.261 175 I CB -0.007 37.962 38.000 -0.052 0.000 1.475 175 I HN 0.548 nan 8.210 nan 0.000 0.533 176 D N 6.389 126.806 120.400 0.029 0.000 2.393 176 D HA 0.118 4.758 4.640 -0.000 0.000 0.232 176 D C 1.107 177.249 176.300 -0.263 0.000 1.192 176 D CA -0.219 53.676 54.000 -0.175 0.000 0.882 176 D CB 0.939 41.492 40.800 -0.412 0.000 1.038 176 D HN 0.390 nan 8.370 nan 0.000 0.499 177 L N 2.879 123.837 121.223 -0.441 0.000 2.633 177 L HA -0.035 4.305 4.340 -0.000 0.000 0.235 177 L C 1.937 178.564 176.870 -0.404 0.000 1.163 177 L CA 0.472 54.958 54.840 -0.589 0.000 0.859 177 L CB -0.143 41.179 42.059 -1.229 0.000 0.973 177 L HN 0.441 nan 8.230 nan 0.000 0.451 178 E N -0.341 119.697 120.200 -0.269 0.000 2.442 178 E HA -0.091 4.259 4.350 -0.000 0.000 0.195 178 E C 1.759 178.365 176.600 0.009 0.000 1.030 178 E CA 0.207 56.622 56.400 0.025 0.000 0.869 178 E CB 0.216 29.928 29.700 0.020 0.000 0.857 178 E HN 0.366 nan 8.360 nan 0.000 0.505 179 F N 0.536 120.490 119.950 0.007 0.000 2.325 179 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 179 F C 1.781 177.654 175.800 0.121 0.000 1.090 179 F CA 0.706 58.679 58.000 -0.045 0.000 1.392 179 F CB -0.162 38.711 39.000 -0.212 0.000 1.053 179 F HN 0.069 nan 8.300 nan 0.000 0.521 180 L N -0.367 121.071 121.223 0.359 0.000 2.201 180 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 180 L C 2.109 179.304 176.870 0.542 0.000 1.105 180 L CA 1.096 56.220 54.840 0.473 0.000 0.775 180 L CB -0.729 41.630 42.059 0.501 0.000 0.913 180 L HN 0.189 nan 8.230 nan 0.000 0.440 181 E N -0.032 120.457 120.200 0.482 0.000 2.209 181 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 181 E C 1.542 178.255 176.600 0.189 0.000 0.993 181 E CA 1.815 58.381 56.400 0.278 0.000 0.819 181 E CB -0.084 29.778 29.700 0.270 0.000 0.745 181 E HN 0.604 nan 8.360 nan 0.000 0.477 182 T N -1.625 113.089 114.554 0.266 0.000 3.091 182 T HA 0.200 4.550 4.350 -0.000 0.000 0.277 182 T C 0.247 175.083 174.700 0.227 0.000 0.996 182 T CA -0.523 61.712 62.100 0.224 0.000 0.897 182 T CB 0.029 69.058 68.868 0.269 0.000 1.109 182 T HN -0.097 nan 8.240 nan 0.000 0.534 183 L N 3.698 125.081 121.223 0.266 0.000 2.418 183 L HA 0.436 4.776 4.340 -0.000 0.000 0.274 183 L C -2.501 174.491 176.870 0.203 0.000 1.135 183 L CA -1.992 52.991 54.840 0.237 0.000 0.870 183 L CB 0.064 42.292 42.059 0.282 0.000 1.154 183 L HN -0.100 nan 8.230 nan 0.000 0.462 184 P HA -0.101 nan 4.420 nan 0.000 0.263 184 P C 1.063 178.448 177.300 0.143 0.000 1.168 184 P CA -0.004 63.164 63.100 0.113 0.000 0.759 184 P CB 0.426 32.177 31.700 0.085 0.000 0.782 185 V N 4.353 124.331 119.914 0.107 0.000 2.233 185 V HA -0.333 3.787 4.120 -0.000 0.000 0.252 185 V C 2.482 178.671 176.094 0.158 0.000 1.063 185 V CA 2.455 64.822 62.300 0.111 0.000 1.032 185 V CB -0.938 30.916 31.823 0.051 0.000 0.645 185 V HN 0.670 nan 8.190 nan 0.000 0.446 186 R N -0.410 120.157 120.500 0.111 0.000 2.119 186 R HA -0.236 4.104 4.340 -0.000 0.000 0.246 186 R C 2.320 178.693 176.300 0.121 0.000 1.146 186 R CA 1.955 58.117 56.100 0.102 0.000 0.962 186 R CB -0.263 30.077 30.300 0.066 0.000 0.863 186 R HN 0.503 nan 8.270 nan 0.000 0.442 187 E N -0.293 119.983 120.200 0.127 0.000 2.153 187 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 187 E C 1.560 178.242 176.600 0.137 0.000 0.988 187 E CA 0.897 57.363 56.400 0.110 0.000 0.811 187 E CB -0.259 29.499 29.700 0.096 0.000 0.746 187 E HN 0.316 nan 8.360 nan 0.000 0.466 188 F N 0.934 120.921 119.950 0.062 0.000 2.074 188 F HA -0.153 4.374 4.527 0.000 0.000 0.293 188 F C 2.135 177.967 175.800 0.052 0.000 1.116 188 F CA 0.889 58.931 58.000 0.072 0.000 1.212 188 F CB -0.455 38.618 39.000 0.120 0.000 0.998 188 F HN -0.099 nan 8.300 nan 0.000 0.471 189 I N 1.212 122.057 120.570 0.460 0.000 2.185 189 I HA -0.397 3.773 4.170 -0.000 0.000 0.246 189 I C 2.221 178.403 176.117 0.108 0.000 1.088 189 I CA 1.932 63.408 61.300 0.294 0.000 1.347 189 I CB -1.153 36.966 38.000 0.200 0.000 1.041 189 I HN 0.258 nan 8.210 nan 0.000 0.415 190 N N 0.671 119.414 118.700 0.073 0.000 2.061 190 N HA -0.168 4.572 4.740 -0.000 0.000 0.193 190 N C 1.991 177.473 175.510 -0.047 0.000 1.030 190 N CA 1.919 54.973 53.050 0.008 0.000 0.856 190 N CB -0.643 37.858 38.487 0.023 0.000 1.023 190 N HN 0.382 nan 8.380 nan 0.000 0.424 191 G N -0.357 108.388 108.800 -0.092 0.000 2.443 191 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.219 191 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.219 191 G C 1.297 176.079 174.900 -0.196 0.000 1.131 191 G CA 0.409 45.418 45.100 -0.152 0.000 0.775 191 G HN 0.227 nan 8.290 nan 0.000 0.547 192 M N 1.219 120.683 119.600 -0.226 0.000 2.539 192 M HA 0.078 4.558 4.480 -0.000 0.000 0.261 192 M C 2.739 178.914 176.300 -0.209 0.000 1.069 192 M CA 0.695 55.834 55.300 -0.269 0.000 1.081 192 M CB -0.838 31.607 32.600 -0.259 0.000 1.412 192 M HN 0.340 nan 8.290 nan 0.000 0.482 193 A N 0.098 122.837 122.820 -0.136 0.000 1.897 193 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 193 A C 2.089 179.625 177.584 -0.080 0.000 1.181 193 A CA 1.149 53.117 52.037 -0.114 0.000 0.620 193 A CB -0.257 18.657 19.000 -0.143 0.000 0.821 193 A HN 0.395 nan 8.150 nan 0.000 0.443 194 E N -0.010 120.153 120.200 -0.062 0.000 2.107 194 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 194 E C 2.195 178.785 176.600 -0.017 0.000 0.982 194 E CA 1.118 57.522 56.400 0.007 0.000 0.809 194 E CB -0.503 29.219 29.700 0.037 0.000 0.756 194 E HN 0.398 nan 8.360 nan 0.000 0.459 195 V N 1.895 121.755 119.914 -0.090 0.000 2.295 195 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 195 V C 2.438 178.472 176.094 -0.101 0.000 1.049 195 V CA 1.523 63.750 62.300 -0.121 0.000 1.024 195 V CB -0.473 31.223 31.823 -0.213 0.000 0.648 195 V HN 0.191 nan 8.190 nan 0.000 0.447 196 I N -0.318 120.183 120.570 -0.117 0.000 2.315 196 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 196 I C 2.597 178.810 176.117 0.161 0.000 1.117 196 I CA 1.563 62.834 61.300 -0.048 0.000 1.404 196 I CB -0.448 37.509 38.000 -0.071 0.000 1.071 196 I HN 0.295 nan 8.210 nan 0.000 0.419 197 K N 0.847 121.350 120.400 0.171 0.000 2.009 197 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 197 K C 2.088 178.819 176.600 0.218 0.000 1.049 197 K CA 2.215 58.703 56.287 0.336 0.000 0.929 197 K CB -0.182 32.461 32.500 0.239 0.000 0.714 197 K HN 0.214 nan 8.250 nan 0.000 0.440 198 T N 0.940 115.525 114.554 0.051 0.000 2.684 198 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 198 T C 1.881 176.485 174.700 -0.161 0.000 1.036 198 T CA 1.567 63.586 62.100 -0.135 0.000 1.148 198 T CB -0.387 68.393 68.868 -0.146 0.000 0.863 198 T HN 0.462 nan 8.240 nan 0.000 0.436 199 A N 1.599 124.403 122.820 -0.027 0.000 1.865 199 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 199 A C 2.619 180.273 177.584 0.116 0.000 1.191 199 A CA 1.969 54.035 52.037 0.049 0.000 0.623 199 A CB -1.220 17.833 19.000 0.088 0.000 0.826 199 A HN 0.528 nan 8.150 nan 0.000 0.444 200 A N -0.091 122.863 122.820 0.224 0.000 2.178 200 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 200 A C 1.706 179.113 177.584 -0.296 0.000 1.157 200 A CA 1.337 53.376 52.037 0.003 0.000 0.689 200 A CB -0.798 18.235 19.000 0.055 0.000 0.787 200 A HN 1.108 nan 8.150 nan 0.000 0.465 201 I N -4.164 116.274 120.570 -0.221 0.000 3.936 201 I HA 0.320 4.490 4.170 -0.000 0.000 0.330 201 I C 0.700 176.739 176.117 -0.130 0.000 1.509 201 I CA 0.649 61.801 61.300 -0.248 0.000 1.126 201 I CB 0.473 38.359 38.000 -0.190 0.000 1.115 201 I HN 0.158 nan 8.210 nan 0.000 0.424 202 S N -1.107 114.532 115.700 -0.101 0.000 2.462 202 S HA 0.165 4.635 4.470 -0.000 0.000 0.269 202 S C 0.514 175.110 174.600 -0.007 0.000 1.005 202 S CA 0.170 58.360 58.200 -0.016 0.000 1.260 202 S CB 0.347 63.555 63.200 0.014 0.000 0.990 202 S HN 0.289 nan 8.310 nan 0.000 0.477 203 S N 1.187 116.882 115.700 -0.008 0.000 2.571 203 S HA 0.376 4.846 4.470 -0.000 0.000 0.238 203 S C 0.231 174.861 174.600 0.049 0.000 1.153 203 S CA -0.374 57.834 58.200 0.014 0.000 1.141 203 S CB 1.391 64.605 63.200 0.023 0.000 1.133 203 S HN 0.289 nan 8.310 nan 0.000 0.464 204 E N 3.128 123.337 120.200 0.015 0.000 2.160 204 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 204 E C 1.104 177.763 176.600 0.097 0.000 0.991 204 E CA 1.598 58.015 56.400 0.028 0.000 0.810 204 E CB 0.163 29.846 29.700 -0.029 0.000 0.742 204 E HN 0.870 nan 8.360 nan 0.000 0.466 205 E N 0.195 120.432 120.200 0.062 0.000 2.031 205 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 205 E C 2.081 178.728 176.600 0.079 0.000 0.994 205 E CA 1.362 57.798 56.400 0.060 0.000 0.800 205 E CB -0.154 29.565 29.700 0.031 0.000 0.752 205 E HN 0.116 nan 8.360 nan 0.000 0.447 206 E N 0.776 121.021 120.200 0.074 0.000 2.110 206 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 206 E C 1.692 178.343 176.600 0.085 0.000 0.988 206 E CA 0.910 57.347 56.400 0.061 0.000 0.804 206 E CB -0.343 29.382 29.700 0.041 0.000 0.745 206 E HN 0.244 nan 8.360 nan 0.000 0.458 207 F N 0.921 120.871 119.950 -0.000 0.000 2.161 207 F HA -0.199 4.328 4.527 -0.000 0.000 0.300 207 F C 2.054 177.879 175.800 0.042 0.000 1.089 207 F CA 2.121 60.131 58.000 0.017 0.000 1.282 207 F CB -0.615 38.386 39.000 0.002 0.000 1.010 207 F HN 0.044 nan 8.300 nan 0.000 0.485 208 T N 0.352 115.053 114.554 0.245 0.000 2.746 208 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 208 T C 2.252 176.985 174.700 0.056 0.000 1.039 208 T CA 1.250 63.446 62.100 0.161 0.000 1.142 208 T CB -0.924 68.022 68.868 0.130 0.000 0.866 208 T HN 0.360 nan 8.240 nan 0.000 0.444 209 A N 1.460 124.303 122.820 0.039 0.000 1.908 209 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 209 A C 2.334 179.931 177.584 0.022 0.000 1.181 209 A CA 1.232 53.284 52.037 0.026 0.000 0.627 209 A CB -0.938 18.077 19.000 0.024 0.000 0.818 209 A HN 0.479 nan 8.150 nan 0.000 0.445 210 L N -0.814 120.397 121.223 -0.020 0.000 2.046 210 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 210 L C 2.625 179.552 176.870 0.096 0.000 1.077 210 L CA 1.758 56.621 54.840 0.038 0.000 0.747 210 L CB -0.564 41.394 42.059 -0.168 0.000 0.896 210 L HN 0.486 nan 8.230 nan 0.000 0.432 211 E N -0.177 119.995 120.200 -0.046 0.000 2.077 211 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 211 E C 2.070 178.653 176.600 -0.028 0.000 0.989 211 E CA 1.275 57.658 56.400 -0.029 0.000 0.800 211 E CB 0.001 29.712 29.700 0.018 0.000 0.746 211 E HN 0.562 nan 8.360 nan 0.000 0.452 212 E N 0.882 121.081 120.200 -0.002 0.000 2.015 212 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 212 E C 1.797 178.385 176.600 -0.019 0.000 0.991 212 E CA 0.829 57.226 56.400 -0.004 0.000 0.802 212 E CB -0.147 29.561 29.700 0.014 0.000 0.759 212 E HN 0.199 nan 8.360 nan 0.000 0.447 213 N N 1.130 119.835 118.700 0.008 0.000 2.520 213 N HA -0.069 4.671 4.740 -0.000 0.000 0.185 213 N C 1.617 177.096 175.510 -0.051 0.000 1.068 213 N CA 0.798 53.859 53.050 0.018 0.000 0.911 213 N CB -0.205 38.328 38.487 0.077 0.000 0.961 213 N HN 0.139 nan 8.380 nan 0.000 0.446 214 A N 1.799 124.504 122.820 -0.192 0.000 1.882 214 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 214 A C 2.183 179.514 177.584 -0.422 0.000 1.253 214 A CA 2.110 53.754 52.037 -0.655 0.000 0.664 214 A CB -0.936 17.693 19.000 -0.618 0.000 0.838 214 A HN 0.453 nan 8.150 nan 0.000 0.460 215 E N -1.321 118.741 120.200 -0.229 0.000 2.023 215 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 215 E C 2.135 178.684 176.600 -0.086 0.000 1.003 215 E CA 2.005 58.321 56.400 -0.140 0.000 0.809 215 E CB -0.301 29.347 29.700 -0.086 0.000 0.755 215 E HN 0.636 nan 8.360 nan 0.000 0.449 216 T N 1.721 116.245 114.554 -0.050 0.000 2.544 216 T HA -0.237 4.113 4.350 -0.000 0.000 0.264 216 T C 1.990 176.708 174.700 0.029 0.000 1.096 216 T CA 1.930 64.029 62.100 -0.002 0.000 1.181 216 T CB -0.535 68.345 68.868 0.020 0.000 0.864 216 T HN 0.200 nan 8.240 nan 0.000 0.415 217 I N 0.508 121.111 120.570 0.054 0.000 2.113 217 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 217 I C 2.429 178.586 176.117 0.068 0.000 1.064 217 I CA 1.238 62.615 61.300 0.128 0.000 1.320 217 I CB -0.448 37.697 38.000 0.241 0.000 1.028 217 I HN 0.135 nan 8.210 nan 0.000 0.406 218 L N 0.920 122.139 121.223 -0.006 0.000 2.191 218 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 218 L C 2.413 179.255 176.870 -0.046 0.000 1.103 218 L CA 1.764 56.582 54.840 -0.038 0.000 0.769 218 L CB -0.673 41.339 42.059 -0.078 0.000 0.908 218 L HN 0.139 nan 8.230 nan 0.000 0.438 219 K N -0.933 119.448 120.400 -0.033 0.000 2.057 219 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 219 K C 2.018 178.598 176.600 -0.034 0.000 1.050 219 K CA 1.194 57.462 56.287 -0.031 0.000 0.935 219 K CB -0.157 32.331 32.500 -0.021 0.000 0.715 219 K HN 0.347 nan 8.250 nan 0.000 0.439 220 A N 0.850 123.668 122.820 -0.002 0.000 1.858 220 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 220 A C 2.246 179.748 177.584 -0.138 0.000 1.190 220 A CA 1.832 53.850 52.037 -0.031 0.000 0.617 220 A CB -0.920 18.171 19.000 0.152 0.000 0.827 220 A HN 0.165 nan 8.150 nan 0.000 0.443 221 V N 0.141 119.988 119.914 -0.113 0.000 2.370 221 V HA -0.340 3.780 4.120 -0.000 0.000 0.252 221 V C 2.648 178.648 176.094 -0.157 0.000 1.068 221 V CA 2.521 64.683 62.300 -0.230 0.000 1.061 221 V CB -0.898 30.668 31.823 -0.430 0.000 0.656 221 V HN 0.550 nan 8.190 nan 0.000 0.455 222 R N -0.130 120.306 120.500 -0.107 0.000 2.127 222 R HA 0.055 4.395 4.340 -0.000 0.000 0.217 222 R C 1.191 177.450 176.300 -0.069 0.000 1.074 222 R CA -0.019 56.039 56.100 -0.071 0.000 0.991 222 R CB -0.161 30.110 30.300 -0.048 0.000 0.895 222 R HN 0.636 nan 8.270 nan 0.000 0.450 223 R N 2.226 122.679 120.500 -0.079 0.000 2.758 223 R HA 0.001 4.341 4.340 -0.000 0.000 0.263 223 R C -0.801 175.452 176.300 -0.078 0.000 1.010 223 R CA 0.309 56.366 56.100 -0.071 0.000 1.114 223 R CB 0.233 30.489 30.300 -0.074 0.000 0.985 223 R HN 0.040 nan 8.270 nan 0.000 0.439 224 E N 1.681 121.846 120.200 -0.059 0.000 2.200 224 E HA 0.165 4.515 4.350 -0.000 0.000 0.283 224 E C -0.710 175.854 176.600 -0.061 0.000 1.015 224 E CA -0.749 55.619 56.400 -0.054 0.000 0.819 224 E CB 1.805 31.483 29.700 -0.037 0.000 1.081 224 E HN 0.298 nan 8.360 nan 0.000 0.397 225 V N 3.718 123.589 119.914 -0.070 0.000 2.432 225 V HA 0.074 4.194 4.120 -0.000 0.000 0.275 225 V C 0.474 176.536 176.094 -0.053 0.000 1.043 225 V CA -0.489 61.767 62.300 -0.072 0.000 0.925 225 V CB 1.311 33.078 31.823 -0.094 0.000 0.985 225 V HN 0.717 nan 8.190 nan 0.000 0.466 226 T N 8.011 122.536 114.554 -0.047 0.000 2.930 226 T HA 0.165 4.515 4.350 -0.000 0.000 0.306 226 T C -2.225 172.449 174.700 -0.043 0.000 1.045 226 T CA -0.493 61.584 62.100 -0.038 0.000 1.134 226 T CB 0.565 69.414 68.868 -0.032 0.000 0.961 226 T HN 0.505 nan 8.240 nan 0.000 0.545 227 P HA 0.094 nan 4.420 nan 0.000 0.264 227 P C 1.141 178.410 177.300 -0.052 0.000 1.179 227 P CA 1.202 64.279 63.100 -0.038 0.000 0.763 227 P CB 0.118 31.802 31.700 -0.026 0.000 0.806 228 G N 1.640 110.399 108.800 -0.069 0.000 2.396 228 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.242 228 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.242 228 G C 0.193 174.998 174.900 -0.158 0.000 1.069 228 G CA -0.032 45.010 45.100 -0.097 0.000 0.633 228 G HN 0.579 nan 8.290 nan 0.000 0.517 229 E N 0.790 120.917 120.200 -0.122 0.000 2.392 229 E HA 0.375 4.725 4.350 -0.000 0.000 0.256 229 E C -0.280 176.216 176.600 -0.174 0.000 1.145 229 E CA -0.479 55.852 56.400 -0.115 0.000 0.929 229 E CB 0.394 30.059 29.700 -0.058 0.000 0.998 229 E HN 0.408 nan 8.360 nan 0.000 0.442 230 H N 1.710 120.760 119.070 -0.033 0.000 2.594 230 H HA 0.057 4.613 4.556 -0.000 0.000 0.304 230 H C 0.993 176.266 175.328 -0.092 0.000 1.068 230 H CA -0.195 55.834 56.048 -0.033 0.000 1.308 230 H CB 1.279 31.023 29.762 -0.030 0.000 1.409 230 H HN 0.555 nan 8.280 nan 0.000 0.460 231 R N 3.117 123.581 120.500 -0.060 0.000 2.190 231 R HA -0.214 4.126 4.340 -0.000 0.000 0.255 231 R C 0.035 176.064 176.300 -0.452 0.000 1.143 231 R CA 1.881 57.760 56.100 -0.368 0.000 0.965 231 R CB -0.336 29.553 30.300 -0.685 0.000 0.889 231 R HN 0.323 nan 8.270 nan 0.000 0.448 232 F N 1.463 121.469 119.950 0.093 0.000 2.899 232 F HA 0.356 4.883 4.527 -0.000 0.000 0.308 232 F C -0.429 175.355 175.800 -0.027 0.000 1.221 232 F CA -0.668 57.359 58.000 0.045 0.000 1.265 232 F CB 0.076 39.141 39.000 0.107 0.000 1.253 232 F HN -0.008 nan 8.300 nan 0.000 0.534 233 E N 0.186 120.439 120.200 0.088 0.000 2.290 233 E HA 0.425 4.775 4.350 -0.000 0.000 0.277 233 E C 1.182 177.802 176.600 0.033 0.000 1.035 233 E CA 0.547 56.969 56.400 0.037 0.000 0.873 233 E CB 0.832 30.552 29.700 0.033 0.000 1.029 233 E HN 0.621 nan 8.360 nan 0.000 0.419 234 G N 2.767 111.571 108.800 0.006 0.000 2.268 234 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.240 234 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.240 234 G C 0.977 175.891 174.900 0.023 0.000 1.010 234 G CA 0.526 45.632 45.100 0.011 0.000 0.618 234 G HN 0.644 nan 8.290 nan 0.000 0.516 235 T N -1.801 112.785 114.554 0.053 0.000 3.132 235 T HA 0.494 4.844 4.350 -0.000 0.000 0.274 235 T C 1.330 176.064 174.700 0.055 0.000 1.011 235 T CA 0.978 63.119 62.100 0.068 0.000 0.899 235 T CB 0.757 69.695 68.868 0.117 0.000 1.089 235 T HN 0.256 nan 8.240 nan 0.000 0.543 236 E N 2.050 122.245 120.200 -0.008 0.000 2.065 236 E HA -0.188 4.162 4.350 -0.000 0.000 0.201 236 E C 2.162 178.793 176.600 0.052 0.000 1.016 236 E CA 1.838 58.181 56.400 -0.095 0.000 0.818 236 E CB -0.099 29.372 29.700 -0.381 0.000 0.749 236 E HN 0.439 nan 8.360 nan 0.000 0.453 237 E N 0.167 120.380 120.200 0.021 0.000 2.110 237 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 237 E C 2.256 178.885 176.600 0.049 0.000 0.988 237 E CA 0.734 57.161 56.400 0.046 0.000 0.804 237 E CB -0.200 29.512 29.700 0.021 0.000 0.745 237 E HN 0.384 nan 8.360 nan 0.000 0.458 238 I N 0.627 121.222 120.570 0.043 0.000 2.113 238 I HA -0.284 3.886 4.170 -0.000 0.000 0.238 238 I C 2.572 178.714 176.117 0.041 0.000 1.070 238 I CA 0.730 62.055 61.300 0.042 0.000 1.332 238 I CB -0.361 37.667 38.000 0.047 0.000 1.044 238 I HN 0.097 nan 8.210 nan 0.000 0.402 239 L N 1.270 122.516 121.223 0.039 0.000 1.971 239 L HA -0.281 4.059 4.340 -0.000 0.000 0.215 239 L C 2.553 179.422 176.870 -0.001 0.000 1.072 239 L CA 2.052 56.889 54.840 -0.005 0.000 0.758 239 L CB -0.688 41.307 42.059 -0.106 0.000 0.889 239 L HN 0.096 nan 8.230 nan 0.000 0.433 240 K N -0.902 119.537 120.400 0.065 0.000 2.034 240 K HA -0.281 4.039 4.320 -0.000 0.000 0.214 240 K C 1.998 178.598 176.600 -0.001 0.000 1.051 240 K CA 1.884 58.193 56.287 0.037 0.000 0.931 240 K CB -0.460 32.117 32.500 0.128 0.000 0.715 240 K HN 0.528 nan 8.250 nan 0.000 0.446 241 A N 1.567 124.397 122.820 0.016 0.000 1.859 241 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 241 A C 2.086 179.664 177.584 -0.010 0.000 1.198 241 A CA 1.776 53.816 52.037 0.004 0.000 0.629 241 A CB -0.625 18.383 19.000 0.013 0.000 0.830 241 A HN 0.275 nan 8.150 nan 0.000 0.446 242 R N -0.445 120.050 120.500 -0.010 0.000 2.105 242 R HA -0.115 4.225 4.340 -0.000 0.000 0.239 242 R C 1.990 178.254 176.300 -0.060 0.000 1.135 242 R CA 1.365 57.449 56.100 -0.027 0.000 0.967 242 R CB -0.899 29.396 30.300 -0.008 0.000 0.861 242 R HN 0.577 nan 8.270 nan 0.000 0.442 243 I N 0.423 120.949 120.570 -0.073 0.000 2.206 243 I HA -0.174 3.996 4.170 -0.000 0.000 0.239 243 I C 2.232 178.302 176.117 -0.078 0.000 1.078 243 I CA 0.781 62.019 61.300 -0.105 0.000 1.367 243 I CB -1.227 36.689 38.000 -0.140 0.000 1.078 243 I HN 0.017 nan 8.210 nan 0.000 0.413 244 L N 1.369 122.553 121.223 -0.065 0.000 2.187 244 L HA -0.128 4.212 4.340 -0.000 0.000 0.213 244 L C 2.664 179.520 176.870 -0.023 0.000 1.100 244 L CA 1.679 56.491 54.840 -0.047 0.000 0.765 244 L CB -1.361 40.673 42.059 -0.041 0.000 0.904 244 L HN 0.213 nan 8.230 nan 0.000 0.437 245 A N -1.851 120.956 122.820 -0.020 0.000 1.902 245 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 245 A C 2.618 180.214 177.584 0.020 0.000 1.181 245 A CA 1.947 53.983 52.037 -0.001 0.000 0.623 245 A CB -0.743 18.252 19.000 -0.007 0.000 0.818 245 A HN 0.387 nan 8.150 nan 0.000 0.443 246 S N -0.599 115.097 115.700 -0.006 0.000 2.345 246 S HA 0.022 4.492 4.470 -0.000 0.000 0.219 246 S C 2.242 176.871 174.600 0.048 0.000 1.031 246 S CA 1.404 59.608 58.200 0.007 0.000 0.984 246 S CB -0.491 62.684 63.200 -0.041 0.000 0.874 246 S HN 0.805 nan 8.310 nan 0.000 0.451 247 A N 1.611 124.438 122.820 0.011 0.000 1.940 247 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 247 A C 2.154 179.762 177.584 0.040 0.000 1.176 247 A CA 1.824 53.869 52.037 0.013 0.000 0.631 247 A CB -0.704 18.282 19.000 -0.024 0.000 0.814 247 A HN 0.613 nan 8.150 nan 0.000 0.446 248 R N -1.477 119.049 120.500 0.044 0.000 2.096 248 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 248 R C 2.292 178.651 176.300 0.099 0.000 1.127 248 R CA 1.610 57.739 56.100 0.047 0.000 0.968 248 R CB -0.432 29.884 30.300 0.025 0.000 0.861 248 R HN 0.764 nan 8.270 nan 0.000 0.440 249 H N 0.579 119.677 119.070 0.047 0.000 2.363 249 H HA -0.106 4.450 4.556 -0.000 0.000 0.301 249 H C 1.801 177.216 175.328 0.146 0.000 1.074 249 H CA 1.882 57.998 56.048 0.113 0.000 1.354 249 H CB 0.197 30.003 29.762 0.073 0.000 1.397 249 H HN 0.021 nan 8.280 nan 0.000 0.516 250 K N 1.144 121.689 120.400 0.242 0.000 2.063 250 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 250 K C 2.296 178.925 176.600 0.049 0.000 1.048 250 K CA 1.699 58.075 56.287 0.147 0.000 0.928 250 K CB -0.741 31.813 32.500 0.090 0.000 0.713 250 K HN 0.259 nan 8.250 nan 0.000 0.442 251 A N -0.266 122.579 122.820 0.043 0.000 1.933 251 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 251 A C 2.227 179.814 177.584 0.005 0.000 1.175 251 A CA 1.670 53.714 52.037 0.010 0.000 0.628 251 A CB -1.025 17.982 19.000 0.011 0.000 0.814 251 A HN 0.613 nan 8.150 nan 0.000 0.444 252 Y N 0.536 120.765 120.300 -0.118 0.000 2.242 252 Y HA -0.113 4.437 4.550 -0.000 0.000 0.291 252 Y C 2.022 177.824 175.900 -0.163 0.000 1.137 252 Y CA 1.733 59.740 58.100 -0.156 0.000 1.181 252 Y CB -0.318 38.004 38.460 -0.231 0.000 0.989 252 Y HN 0.042 nan 8.280 nan 0.000 0.527 253 V N -0.747 118.914 119.914 -0.421 0.000 2.453 253 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 253 V C 2.346 178.278 176.094 -0.271 0.000 1.048 253 V CA 1.472 63.503 62.300 -0.447 0.000 1.049 253 V CB -0.594 31.118 31.823 -0.184 0.000 0.672 253 V HN 0.352 nan 8.190 nan 0.000 0.457 254 V N -0.084 119.731 119.914 -0.164 0.000 2.358 254 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 254 V C 2.513 178.533 176.094 -0.123 0.000 1.047 254 V CA 2.286 64.521 62.300 -0.109 0.000 1.035 254 V CB -0.516 31.268 31.823 -0.066 0.000 0.658 254 V HN 0.555 nan 8.190 nan 0.000 0.452 255 S N 0.185 115.800 115.700 -0.142 0.000 2.406 255 S HA 0.067 4.537 4.470 -0.000 0.000 0.228 255 S C 1.449 175.957 174.600 -0.153 0.000 1.020 255 S CA 0.711 58.840 58.200 -0.119 0.000 0.965 255 S CB -0.350 62.804 63.200 -0.077 0.000 0.798 255 S HN 0.568 nan 8.310 nan 0.000 0.488 256 A N 3.274 125.934 122.820 -0.267 0.000 2.898 256 A HA 0.107 4.427 4.320 -0.000 0.000 0.288 256 A C 0.330 177.817 177.584 -0.162 0.000 1.771 256 A CA -0.134 51.749 52.037 -0.257 0.000 1.383 256 A CB -0.516 18.221 19.000 -0.439 0.000 1.028 256 A HN 0.242 nan 8.150 nan 0.000 0.595 257 D N 0.854 121.190 120.400 -0.106 0.000 2.174 257 D HA 0.114 4.754 4.640 -0.000 0.000 0.245 257 D C 0.676 176.937 176.300 -0.064 0.000 1.301 257 D CA 0.895 54.851 54.000 -0.074 0.000 0.959 257 D CB 0.193 40.961 40.800 -0.053 0.000 1.231 257 D HN 0.815 nan 8.370 nan 0.000 0.535 258 E N -1.552 118.620 120.200 -0.046 0.000 9.220 258 E HA -0.220 4.130 4.350 -0.000 0.000 0.468 258 E C -0.392 176.185 176.600 -0.037 0.000 1.430 258 E CA 0.103 56.481 56.400 -0.037 0.000 2.492 258 E CB 0.096 29.775 29.700 -0.035 0.000 1.039 258 E HN 0.227 nan 8.360 nan 0.000 0.325 259 R N 1.347 121.829 120.500 -0.030 0.000 3.441 259 R HA -0.005 4.335 4.340 -0.000 0.000 0.225 259 R C 0.094 176.375 176.300 -0.031 0.000 1.756 259 R CA 0.599 56.682 56.100 -0.027 0.000 1.504 259 R CB -0.904 29.384 30.300 -0.020 0.000 1.183 259 R HN 0.324 nan 8.270 nan 0.000 0.567 260 E N 0.259 120.434 120.200 -0.043 0.000 2.201 260 E HA 0.124 4.474 4.350 -0.000 0.000 0.272 260 E C 0.412 176.980 176.600 -0.053 0.000 1.228 260 E CA -0.297 56.074 56.400 -0.049 0.000 1.305 260 E CB 0.062 29.723 29.700 -0.065 0.000 1.381 260 E HN 0.307 nan 8.360 nan 0.000 0.475 261 G N 1.294 110.071 108.800 -0.037 0.000 3.474 261 G HA2 0.058 4.018 3.960 -0.000 0.000 0.269 261 G HA3 0.058 4.018 3.960 -0.000 0.000 0.269 261 G C 0.781 175.668 174.900 -0.022 0.000 1.339 261 G CA 0.149 45.230 45.100 -0.032 0.000 1.258 261 G HN 0.485 nan 8.290 nan 0.000 0.560 262 G N 0.341 109.125 108.800 -0.027 0.000 2.486 262 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.210 262 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.210 262 G C 1.587 176.484 174.900 -0.005 0.000 1.168 262 G CA 0.039 45.131 45.100 -0.014 0.000 0.820 262 G HN 0.384 nan 8.290 nan 0.000 0.544 263 L N 0.077 121.287 121.223 -0.023 0.000 2.056 263 L HA 0.028 4.368 4.340 -0.000 0.000 0.207 263 L C 3.054 179.928 176.870 0.007 0.000 1.078 263 L CA 0.755 55.592 54.840 -0.005 0.000 0.749 263 L CB -0.284 41.726 42.059 -0.081 0.000 0.901 263 L HN 0.123 nan 8.230 nan 0.000 0.433 264 R N -0.232 120.250 120.500 -0.029 0.000 2.193 264 R HA -0.136 4.204 4.340 -0.000 0.000 0.229 264 R C 1.889 178.188 176.300 -0.003 0.000 1.110 264 R CA 1.130 57.218 56.100 -0.021 0.000 0.988 264 R CB -0.420 29.857 30.300 -0.039 0.000 0.871 264 R HN 0.479 nan 8.270 nan 0.000 0.458 265 N N 0.373 119.077 118.700 0.007 0.000 2.333 265 N HA -0.011 4.729 4.740 -0.000 0.000 0.178 265 N C 1.420 176.954 175.510 0.041 0.000 1.018 265 N CA 0.299 53.360 53.050 0.019 0.000 0.882 265 N CB 0.194 38.693 38.487 0.021 0.000 0.984 265 N HN 0.129 nan 8.380 nan 0.000 0.434 266 L N 0.874 122.131 121.223 0.056 0.000 2.362 266 L HA -0.068 4.272 4.340 -0.000 0.000 0.219 266 L C 1.583 178.514 176.870 0.102 0.000 1.134 266 L CA 0.469 55.359 54.840 0.083 0.000 0.807 266 L CB -0.195 41.911 42.059 0.078 0.000 0.927 266 L HN 0.274 nan 8.230 nan 0.000 0.447 267 L N -0.059 121.200 121.223 0.061 0.000 2.610 267 L HA -0.024 4.316 4.340 -0.000 0.000 0.232 267 L C 1.121 177.907 176.870 -0.140 0.000 1.149 267 L CA 0.265 55.114 54.840 0.014 0.000 0.872 267 L CB -0.305 41.759 42.059 0.009 0.000 0.992 267 L HN 0.331 nan 8.230 nan 0.000 0.447 268 N N -1.096 117.553 118.700 -0.085 0.000 2.234 268 N HA -0.015 4.725 4.740 -0.000 0.000 0.227 268 N C -0.186 175.359 175.510 0.058 0.000 1.151 268 N CA -0.214 52.718 53.050 -0.197 0.000 0.865 268 N CB 0.357 38.794 38.487 -0.083 0.000 1.066 268 N HN 0.206 nan 8.380 nan 0.000 0.515 269 W N 1.581 122.873 121.300 -0.014 0.000 2.264 269 W HA 0.313 4.973 4.660 -0.000 0.000 0.331 269 W C 1.340 177.929 176.519 0.117 0.000 1.364 269 W CA 1.257 58.626 57.345 0.040 0.000 1.253 269 W CB 0.208 29.683 29.460 0.026 0.000 1.215 269 W HN 0.363 nan 8.180 nan 0.000 0.561 270 G N 3.365 111.814 108.800 -0.585 0.000 2.304 270 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.252 270 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.252 270 G C 0.934 175.622 174.900 -0.354 0.000 1.014 270 G CA 0.738 45.458 45.100 -0.634 0.000 0.619 270 G HN 0.694 nan 8.290 nan 0.000 0.525 271 H N 0.832 119.685 119.070 -0.362 0.000 2.470 271 H HA 0.293 4.849 4.556 -0.000 0.000 0.289 271 H C 2.789 177.873 175.328 -0.406 0.000 1.033 271 H CA 1.525 57.272 56.048 -0.502 0.000 1.331 271 H CB -0.028 29.395 29.762 -0.566 0.000 1.414 271 H HN 0.435 nan 8.280 nan 0.000 0.545 272 S N 0.084 115.733 115.700 -0.085 0.000 2.351 272 S HA -0.126 4.344 4.470 -0.000 0.000 0.220 272 S C 2.124 176.700 174.600 -0.040 0.000 1.035 272 S CA 1.458 59.644 58.200 -0.023 0.000 1.031 272 S CB -0.175 63.028 63.200 0.005 0.000 0.928 272 S HN 0.330 nan 8.310 nan 0.000 0.433 273 I N 0.982 121.500 120.570 -0.087 0.000 2.584 273 I HA 0.006 4.176 4.170 -0.000 0.000 0.255 273 I C 2.637 178.688 176.117 -0.110 0.000 1.145 273 I CA 0.685 61.934 61.300 -0.085 0.000 1.462 273 I CB -0.833 37.106 38.000 -0.103 0.000 1.102 273 I HN 0.350 nan 8.210 nan 0.000 0.433 274 G N 0.434 109.117 108.800 -0.196 0.000 2.446 274 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 274 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 274 G C 1.436 176.279 174.900 -0.094 0.000 1.168 274 G CA 0.943 45.898 45.100 -0.241 0.000 0.771 274 G HN 0.433 nan 8.290 nan 0.000 0.551 275 H N 0.362 119.392 119.070 -0.067 0.000 2.387 275 H HA 0.044 4.600 4.556 -0.000 0.000 0.299 275 H C 2.965 178.270 175.328 -0.038 0.000 1.090 275 H CA 0.537 56.574 56.048 -0.019 0.000 1.332 275 H CB 0.135 29.909 29.762 0.021 0.000 1.386 275 H HN 0.445 nan 8.280 nan 0.000 0.516 276 A N 1.238 124.104 122.820 0.078 0.000 1.902 276 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 276 A C 2.259 179.842 177.584 -0.001 0.000 1.181 276 A CA 1.264 53.311 52.037 0.016 0.000 0.623 276 A CB -0.339 18.660 19.000 -0.002 0.000 0.818 276 A HN 0.246 nan 8.150 nan 0.000 0.443 277 I N -0.228 120.330 120.570 -0.020 0.000 2.163 277 I HA -0.215 3.955 4.170 -0.000 0.000 0.240 277 I C 2.482 178.588 176.117 -0.019 0.000 1.081 277 I CA 1.891 63.168 61.300 -0.039 0.000 1.353 277 I CB -1.486 36.471 38.000 -0.071 0.000 1.054 277 I HN 0.579 nan 8.210 nan 0.000 0.407 278 E N 1.233 121.434 120.200 0.002 0.000 2.118 278 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 278 E C 2.228 178.837 176.600 0.016 0.000 0.992 278 E CA 1.508 57.921 56.400 0.023 0.000 0.804 278 E CB 0.025 29.777 29.700 0.086 0.000 0.741 278 E HN 0.436 nan 8.360 nan 0.000 0.458 279 A N 0.575 123.401 122.820 0.011 0.000 2.024 279 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 279 A C 2.025 179.611 177.584 0.002 0.000 1.164 279 A CA 1.249 53.282 52.037 -0.007 0.000 0.643 279 A CB -0.408 18.577 19.000 -0.024 0.000 0.806 279 A HN 0.352 nan 8.150 nan 0.000 0.451 280 I N -1.166 119.406 120.570 0.004 0.000 2.556 280 I HA -0.062 4.108 4.170 -0.000 0.000 0.251 280 I C 1.946 178.064 176.117 0.002 0.000 1.105 280 I CA 0.660 61.964 61.300 0.007 0.000 1.436 280 I CB -0.211 37.789 38.000 0.000 0.000 1.139 280 I HN 0.197 nan 8.210 nan 0.000 0.438 281 L N -0.015 121.204 121.223 -0.007 0.000 2.418 281 L HA 0.035 4.375 4.340 -0.000 0.000 0.218 281 L C 1.428 178.297 176.870 -0.001 0.000 1.125 281 L CA 0.160 54.995 54.840 -0.007 0.000 0.835 281 L CB -0.585 41.464 42.059 -0.018 0.000 0.953 281 L HN 0.213 nan 8.230 nan 0.000 0.454 282 T N 1.422 115.978 114.554 0.003 0.000 2.900 282 T HA 0.111 4.461 4.350 -0.000 0.000 0.307 282 T C -1.547 173.156 174.700 0.004 0.000 1.065 282 T CA -1.098 61.006 62.100 0.006 0.000 1.105 282 T CB 0.969 69.841 68.868 0.007 0.000 0.979 282 T HN 0.028 nan 8.240 nan 0.000 0.544 283 P HA 0.193 nan 4.420 nan 0.000 0.266 283 P C 0.517 177.822 177.300 0.007 0.000 1.381 283 P CA 0.038 63.141 63.100 0.006 0.000 0.940 283 P CB 0.456 32.158 31.700 0.003 0.000 1.435 284 Q N -0.086 119.717 119.800 0.006 0.000 2.123 284 Q HA 0.042 4.382 4.340 -0.000 0.000 0.199 284 Q C 0.913 176.916 176.000 0.005 0.000 0.966 284 Q CA 1.172 56.978 55.803 0.006 0.000 0.845 284 Q CB -0.114 28.626 28.738 0.005 0.000 0.907 284 Q HN 0.265 nan 8.270 nan 0.000 0.439 285 I N 1.137 121.709 120.570 0.003 0.000 2.377 285 I HA 0.240 4.410 4.170 -0.000 0.000 0.293 285 I C -0.027 176.094 176.117 0.006 0.000 0.987 285 I CA -0.884 60.416 61.300 -0.001 0.000 1.185 285 I CB 0.872 38.864 38.000 -0.013 0.000 1.341 285 I HN 0.065 nan 8.210 nan 0.000 0.455 286 L N 4.052 125.280 121.223 0.009 0.000 2.466 286 L HA 0.193 4.533 4.340 -0.000 0.000 0.257 286 L C 1.803 178.692 176.870 0.031 0.000 1.189 286 L CA -0.471 54.386 54.840 0.028 0.000 0.813 286 L CB 0.140 42.216 42.059 0.028 0.000 1.118 286 L HN 0.604 nan 8.230 nan 0.000 0.471 287 H N 1.586 120.637 119.070 -0.032 0.000 2.265 287 H HA -0.169 4.387 4.556 -0.000 0.000 0.295 287 H C 1.808 177.083 175.328 -0.089 0.000 1.084 287 H CA 2.146 58.166 56.048 -0.046 0.000 1.261 287 H CB -0.296 29.454 29.762 -0.020 0.000 1.360 287 H HN 0.765 nan 8.280 nan 0.000 0.487 288 G N -0.038 108.645 108.800 -0.195 0.000 2.469 288 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 288 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 288 G C 1.557 176.327 174.900 -0.215 0.000 1.136 288 G CA 1.012 45.962 45.100 -0.251 0.000 0.759 288 G HN 0.611 nan 8.290 nan 0.000 0.562 289 E N -0.398 119.723 120.200 -0.131 0.000 2.051 289 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 289 E C 2.665 179.179 176.600 -0.143 0.000 0.991 289 E CA 1.104 57.443 56.400 -0.101 0.000 0.799 289 E CB -0.290 29.379 29.700 -0.051 0.000 0.748 289 E HN 0.447 nan 8.360 nan 0.000 0.449 290 C N 0.638 119.838 119.300 -0.166 0.000 2.432 290 C HA -0.082 4.378 4.460 -0.000 0.000 0.277 290 C C 2.775 177.599 174.990 -0.277 0.000 1.249 290 C CA 0.282 59.193 59.018 -0.179 0.000 1.725 290 C CB -0.664 26.997 27.740 -0.132 0.000 2.028 290 C HN 0.252 nan 8.230 nan 0.000 0.477 291 V N 1.419 121.073 119.914 -0.433 0.000 2.594 291 V HA -0.209 3.911 4.120 -0.000 0.000 0.253 291 V C 2.595 178.448 176.094 -0.402 0.000 1.069 291 V CA 1.994 63.962 62.300 -0.553 0.000 1.082 291 V CB -1.183 30.136 31.823 -0.841 0.000 0.680 291 V HN 0.621 nan 8.190 nan 0.000 0.469 292 A N 0.556 123.203 122.820 -0.287 0.000 1.855 292 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 292 A C 2.089 179.555 177.584 -0.195 0.000 1.191 292 A CA 1.754 53.670 52.037 -0.202 0.000 0.613 292 A CB -0.439 18.488 19.000 -0.122 0.000 0.829 292 A HN 0.400 nan 8.150 nan 0.000 0.442 293 I N 0.291 120.758 120.570 -0.171 0.000 2.286 293 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 293 I C 2.652 178.656 176.117 -0.188 0.000 1.115 293 I CA 1.519 62.733 61.300 -0.144 0.000 1.392 293 I CB -2.187 35.741 38.000 -0.119 0.000 1.065 293 I HN 0.346 nan 8.210 nan 0.000 0.418 294 G N 0.849 109.498 108.800 -0.252 0.000 2.418 294 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 294 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 294 G C 1.776 176.436 174.900 -0.400 0.000 1.158 294 G CA 0.593 45.515 45.100 -0.296 0.000 0.771 294 G HN 0.268 nan 8.290 nan 0.000 0.545 295 M N -0.024 119.246 119.600 -0.550 0.000 2.117 295 M HA -0.062 4.418 4.480 -0.000 0.000 0.262 295 M C 2.712 178.755 176.300 -0.429 0.000 1.065 295 M CA 0.899 55.654 55.300 -0.910 0.000 1.114 295 M CB -0.399 31.581 32.600 -1.033 0.000 1.361 295 M HN 0.115 nan 8.290 nan 0.000 0.408 296 V N 0.586 120.363 119.914 -0.228 0.000 2.231 296 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 296 V C 2.483 178.545 176.094 -0.054 0.000 1.054 296 V CA 1.705 63.961 62.300 -0.074 0.000 1.015 296 V CB -0.786 31.003 31.823 -0.057 0.000 0.638 296 V HN 0.381 nan 8.190 nan 0.000 0.444 297 K N 0.217 120.559 120.400 -0.097 0.000 2.009 297 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 297 K C 2.047 178.622 176.600 -0.041 0.000 1.049 297 K CA 1.704 57.949 56.287 -0.071 0.000 0.929 297 K CB -0.589 31.855 32.500 -0.093 0.000 0.714 297 K HN 0.591 nan 8.250 nan 0.000 0.440 298 E N 0.067 120.220 120.200 -0.078 0.000 2.333 298 E HA -0.106 4.244 4.350 -0.000 0.000 0.198 298 E C 1.676 178.388 176.600 0.185 0.000 1.007 298 E CA 0.727 57.136 56.400 0.015 0.000 0.845 298 E CB 0.040 29.687 29.700 -0.088 0.000 0.766 298 E HN 0.304 nan 8.360 nan 0.000 0.507 299 A N 0.868 123.800 122.820 0.186 0.000 1.984 299 A HA -0.085 4.235 4.320 -0.000 0.000 0.214 299 A C 1.814 179.476 177.584 0.130 0.000 1.173 299 A CA 0.519 52.714 52.037 0.262 0.000 0.673 299 A CB 0.014 19.201 19.000 0.311 0.000 0.830 299 A HN 0.085 nan 8.150 nan 0.000 0.453 300 E N -0.495 119.754 120.200 0.080 0.000 2.106 300 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 300 E C 1.873 178.515 176.600 0.070 0.000 0.984 300 E CA 1.077 57.510 56.400 0.055 0.000 0.806 300 E CB -0.195 29.517 29.700 0.020 0.000 0.750 300 E HN 0.466 nan 8.360 nan 0.000 0.458 301 L N 1.057 122.317 121.223 0.062 0.000 2.046 301 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 301 L C 2.208 179.140 176.870 0.103 0.000 1.077 301 L CA 1.987 56.876 54.840 0.081 0.000 0.747 301 L CB -0.607 41.484 42.059 0.053 0.000 0.896 301 L HN 0.028 nan 8.230 nan 0.000 0.432 302 A N -0.470 122.394 122.820 0.073 0.000 1.972 302 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 302 A C 2.540 180.120 177.584 -0.007 0.000 1.169 302 A CA 1.721 53.762 52.037 0.007 0.000 0.635 302 A CB -0.677 18.329 19.000 0.010 0.000 0.810 302 A HN 0.536 nan 8.150 nan 0.000 0.446 303 R N -1.156 119.366 120.500 0.036 0.000 2.092 303 R HA -0.198 4.142 4.340 -0.000 0.000 0.231 303 R C 2.095 178.419 176.300 0.041 0.000 1.119 303 R CA 1.890 58.006 56.100 0.026 0.000 0.970 303 R CB -0.514 29.811 30.300 0.042 0.000 0.864 303 R HN 0.704 nan 8.270 nan 0.000 0.440 304 H N 0.613 119.669 119.070 -0.023 0.000 2.387 304 H HA -0.022 4.534 4.556 -0.000 0.000 0.299 304 H C 1.623 176.931 175.328 -0.034 0.000 1.090 304 H CA 1.795 57.830 56.048 -0.021 0.000 1.332 304 H CB -0.093 29.661 29.762 -0.013 0.000 1.386 304 H HN 0.201 nan 8.280 nan 0.000 0.516 305 L N -0.729 120.437 121.223 -0.095 0.000 2.599 305 L HA 0.196 4.536 4.340 -0.000 0.000 0.230 305 L C 1.675 178.448 176.870 -0.162 0.000 1.141 305 L CA 0.498 55.236 54.840 -0.170 0.000 0.877 305 L CB -0.051 41.937 42.059 -0.119 0.000 1.009 305 L HN 0.642 nan 8.230 nan 0.000 0.447 306 G N 0.137 108.861 108.800 -0.127 0.000 2.148 306 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.254 306 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.254 306 G C 0.849 175.683 174.900 -0.109 0.000 0.981 306 G CA 0.388 45.427 45.100 -0.102 0.000 0.670 306 G HN 0.231 nan 8.290 nan 0.000 0.528 307 I N -0.800 119.678 120.570 -0.153 0.000 2.277 307 I HA 0.223 4.393 4.170 -0.000 0.000 0.243 307 I C 1.474 177.524 176.117 -0.112 0.000 1.094 307 I CA 0.734 61.913 61.300 -0.202 0.000 1.393 307 I CB -0.822 36.952 38.000 -0.376 0.000 1.078 307 I HN 0.309 nan 8.210 nan 0.000 0.417 308 L N 0.992 122.166 121.223 -0.082 0.000 2.322 308 L HA 0.396 4.736 4.340 -0.000 0.000 0.279 308 L C -0.061 176.787 176.870 -0.035 0.000 1.036 308 L CA -0.473 54.335 54.840 -0.053 0.000 0.807 308 L CB 1.073 43.113 42.059 -0.033 0.000 1.226 308 L HN -0.130 nan 8.230 nan 0.000 0.433 309 K N 2.160 122.539 120.400 -0.036 0.000 2.218 309 K HA 0.462 4.782 4.320 -0.000 0.000 0.276 309 K C 1.055 177.647 176.600 -0.015 0.000 1.022 309 K CA 0.745 57.017 56.287 -0.025 0.000 0.946 309 K CB 1.373 33.856 32.500 -0.028 0.000 1.000 309 K HN 0.744 nan 8.250 nan 0.000 0.468 310 G N 1.540 110.337 108.800 -0.005 0.000 2.529 310 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 310 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 310 G C 1.273 176.176 174.900 0.005 0.000 1.177 310 G CA 1.535 46.639 45.100 0.005 0.000 0.773 310 G HN 0.566 nan 8.290 nan 0.000 0.573 311 V N -0.503 119.411 119.914 -0.001 0.000 2.439 311 V HA -0.094 4.026 4.120 -0.000 0.000 0.253 311 V C 2.852 178.942 176.094 -0.007 0.000 1.074 311 V CA 2.335 64.635 62.300 0.001 0.000 1.076 311 V CB -1.165 30.656 31.823 -0.003 0.000 0.664 311 V HN 0.488 nan 8.190 nan 0.000 0.461 312 A N 0.307 123.110 122.820 -0.029 0.000 1.872 312 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 312 A C 2.378 179.945 177.584 -0.029 0.000 1.187 312 A CA 1.961 53.958 52.037 -0.066 0.000 0.614 312 A CB -0.861 18.082 19.000 -0.095 0.000 0.826 312 A HN 0.498 nan 8.150 nan 0.000 0.442 313 V N 0.223 120.141 119.914 0.008 0.000 2.332 313 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 313 V C 2.769 178.902 176.094 0.064 0.000 1.055 313 V CA 2.398 64.728 62.300 0.050 0.000 1.038 313 V CB -0.973 30.879 31.823 0.049 0.000 0.651 313 V HN 0.547 nan 8.190 nan 0.000 0.450 314 S N -0.529 115.201 115.700 0.049 0.000 2.382 314 S HA -0.200 4.270 4.470 -0.000 0.000 0.228 314 S C 2.090 176.744 174.600 0.091 0.000 1.027 314 S CA 1.538 59.774 58.200 0.060 0.000 0.991 314 S CB -0.317 62.910 63.200 0.045 0.000 0.823 314 S HN 0.564 nan 8.310 nan 0.000 0.469 315 R N 0.270 120.826 120.500 0.093 0.000 2.081 315 R HA -0.013 4.327 4.340 -0.000 0.000 0.235 315 R C 2.069 178.548 176.300 0.299 0.000 1.131 315 R CA 1.178 57.380 56.100 0.171 0.000 0.960 315 R CB -0.531 29.838 30.300 0.115 0.000 0.856 315 R HN 0.299 nan 8.270 nan 0.000 0.436 316 I N 0.246 120.958 120.570 0.236 0.000 2.163 316 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 316 I C 2.288 178.564 176.117 0.266 0.000 1.085 316 I CA 1.352 62.859 61.300 0.345 0.000 1.347 316 I CB -0.441 37.730 38.000 0.284 0.000 1.044 316 I HN -0.080 nan 8.210 nan 0.000 0.408 317 V N 0.399 120.415 119.914 0.170 0.000 2.295 317 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 317 V C 2.574 178.737 176.094 0.115 0.000 1.049 317 V CA 1.590 63.959 62.300 0.115 0.000 1.024 317 V CB -0.737 31.133 31.823 0.077 0.000 0.648 317 V HN 0.340 nan 8.190 nan 0.000 0.447 318 K N -0.454 120.020 120.400 0.124 0.000 2.026 318 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 318 K C 2.331 179.000 176.600 0.115 0.000 1.048 318 K CA 1.778 58.127 56.287 0.103 0.000 0.929 318 K CB -1.215 31.344 32.500 0.098 0.000 0.713 318 K HN 0.568 nan 8.250 nan 0.000 0.439 319 C N 1.397 120.803 119.300 0.176 0.000 2.432 319 C HA -0.049 4.411 4.460 -0.000 0.000 0.277 319 C C 2.773 177.888 174.990 0.209 0.000 1.249 319 C CA 0.473 59.587 59.018 0.159 0.000 1.725 319 C CB -1.064 26.738 27.740 0.102 0.000 2.028 319 C HN 0.379 nan 8.230 nan 0.000 0.477 320 L N 1.121 122.456 121.223 0.187 0.000 2.012 320 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 320 L C 3.002 179.960 176.870 0.147 0.000 1.073 320 L CA 1.870 56.803 54.840 0.155 0.000 0.748 320 L CB -0.733 41.386 42.059 0.100 0.000 0.891 320 L HN 0.470 nan 8.230 nan 0.000 0.431 321 A N -0.264 122.619 122.820 0.105 0.000 1.930 321 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 321 A C 2.458 180.075 177.584 0.055 0.000 1.175 321 A CA 1.401 53.481 52.037 0.071 0.000 0.627 321 A CB -0.637 18.392 19.000 0.049 0.000 0.815 321 A HN 0.401 nan 8.150 nan 0.000 0.443 322 A N -2.116 120.723 122.820 0.032 0.000 2.125 322 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 322 A C 1.379 178.860 177.584 -0.172 0.000 1.156 322 A CA 1.090 53.075 52.037 -0.086 0.000 0.671 322 A CB -0.584 18.325 19.000 -0.151 0.000 0.794 322 A HN 0.573 nan 8.150 nan 0.000 0.459 323 Y N -0.856 119.459 120.300 0.025 0.000 2.708 323 Y HA 0.393 4.943 4.550 0.000 0.000 0.287 323 Y C 1.622 177.557 175.900 0.058 0.000 1.145 323 Y CA -0.100 58.030 58.100 0.050 0.000 1.249 323 Y CB 0.060 38.551 38.460 0.053 0.000 1.152 323 Y HN 0.383 nan 8.280 nan 0.000 0.532 324 G N 0.473 109.357 108.800 0.140 0.000 2.175 324 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.265 324 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.265 324 G C 0.126 175.082 174.900 0.093 0.000 0.979 324 G CA 0.195 45.356 45.100 0.102 0.000 0.663 324 G HN 0.319 nan 8.290 nan 0.000 0.533 325 L N 2.078 123.362 121.223 0.102 0.000 2.375 325 L HA 0.438 4.778 4.340 -0.000 0.000 0.271 325 L C -1.153 175.736 176.870 0.031 0.000 1.107 325 L CA -2.134 52.740 54.840 0.056 0.000 0.806 325 L CB 1.094 43.179 42.059 0.043 0.000 1.146 325 L HN -0.020 nan 8.230 nan 0.000 0.447 326 P HA 0.089 nan 4.420 nan 0.000 0.274 326 P C -0.133 177.158 177.300 -0.015 0.000 1.237 326 P CA -0.234 62.863 63.100 -0.005 0.000 0.793 326 P CB 1.074 32.764 31.700 -0.017 0.000 0.977 327 T N -3.598 110.949 114.554 -0.012 0.000 3.058 327 T HA 0.258 4.608 4.350 -0.000 0.000 0.278 327 T C 0.281 174.966 174.700 -0.026 0.000 0.974 327 T CA -0.143 61.947 62.100 -0.016 0.000 0.893 327 T CB -0.428 68.444 68.868 0.007 0.000 1.138 327 T HN 0.594 nan 8.240 nan 0.000 0.529 328 S N 0.291 115.975 115.700 -0.027 0.000 2.537 328 S HA 0.520 4.990 4.470 -0.000 0.000 0.271 328 S C 0.236 174.815 174.600 -0.034 0.000 1.148 328 S CA -1.006 57.176 58.200 -0.031 0.000 0.868 328 S CB 0.853 64.043 63.200 -0.017 0.000 1.115 328 S HN 0.110 nan 8.310 nan 0.000 0.461 329 L N 1.052 122.248 121.223 -0.045 0.000 2.642 329 L HA -0.009 4.331 4.340 -0.000 0.000 0.236 329 L C 1.898 178.750 176.870 -0.029 0.000 1.169 329 L CA 0.599 55.410 54.840 -0.049 0.000 0.851 329 L CB -0.554 41.459 42.059 -0.078 0.000 0.968 329 L HN 0.624 nan 8.230 nan 0.000 0.453 330 K N -0.619 119.770 120.400 -0.017 0.000 2.314 330 K HA 0.008 4.328 4.320 -0.000 0.000 0.198 330 K C 0.498 177.097 176.600 -0.002 0.000 1.045 330 K CA -0.014 56.271 56.287 -0.003 0.000 0.988 330 K CB -0.224 32.278 32.500 0.002 0.000 0.783 330 K HN 0.220 nan 8.250 nan 0.000 0.484 331 D N 1.800 122.196 120.400 -0.006 0.000 2.662 331 D HA -0.113 4.527 4.640 -0.000 0.000 0.237 331 D C 1.068 177.368 176.300 0.000 0.000 1.154 331 D CA 0.298 54.296 54.000 -0.003 0.000 0.861 331 D CB 0.900 41.696 40.800 -0.006 0.000 1.146 331 D HN 0.140 nan 8.370 nan 0.000 0.518 332 A N 6.276 129.098 122.820 0.004 0.000 1.909 332 A HA -0.313 4.007 4.320 -0.000 0.000 0.221 332 A C 2.232 179.819 177.584 0.005 0.000 1.223 332 A CA 2.012 54.052 52.037 0.005 0.000 0.658 332 A CB -0.348 18.656 19.000 0.006 0.000 0.831 332 A HN 0.797 nan 8.150 nan 0.000 0.462 333 R N -0.873 119.630 120.500 0.005 0.000 2.091 333 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 333 R C 2.061 178.363 176.300 0.003 0.000 1.136 333 R CA 1.551 57.654 56.100 0.006 0.000 0.959 333 R CB -0.497 29.808 30.300 0.008 0.000 0.856 333 R HN 0.527 nan 8.270 nan 0.000 0.437 334 I N 0.819 121.388 120.570 -0.001 0.000 2.090 334 I HA -0.256 3.914 4.170 -0.000 0.000 0.236 334 I C 2.444 178.560 176.117 -0.002 0.000 1.064 334 I CA 1.333 62.629 61.300 -0.006 0.000 1.324 334 I CB -1.181 36.810 38.000 -0.015 0.000 1.044 334 I HN 0.082 nan 8.210 nan 0.000 0.399 335 R N 1.766 122.266 120.500 -0.000 0.000 2.159 335 R HA -0.241 4.099 4.340 -0.000 0.000 0.252 335 R C 2.115 178.420 176.300 0.008 0.000 1.144 335 R CA 2.001 58.104 56.100 0.006 0.000 0.961 335 R CB -0.457 29.848 30.300 0.008 0.000 0.877 335 R HN 0.415 nan 8.270 nan 0.000 0.444 336 K N -0.312 120.092 120.400 0.007 0.000 2.007 336 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 336 K C 2.212 178.816 176.600 0.007 0.000 1.047 336 K CA 1.586 57.877 56.287 0.008 0.000 0.937 336 K CB -0.299 32.205 32.500 0.007 0.000 0.718 336 K HN 0.191 nan 8.250 nan 0.000 0.438 337 L N 1.410 122.637 121.223 0.006 0.000 2.261 337 L HA -0.136 4.204 4.340 -0.000 0.000 0.216 337 L C 2.071 178.944 176.870 0.006 0.000 1.114 337 L CA 1.309 56.152 54.840 0.006 0.000 0.777 337 L CB -0.598 41.464 42.059 0.005 0.000 0.910 337 L HN 0.403 nan 8.230 nan 0.000 0.440 338 T N -3.935 110.622 114.554 0.006 0.000 3.105 338 T HA 0.437 4.787 4.350 -0.000 0.000 0.253 338 T C 0.940 175.647 174.700 0.012 0.000 1.047 338 T CA 0.183 62.287 62.100 0.007 0.000 0.944 338 T CB 0.331 69.200 68.868 0.002 0.000 1.016 338 T HN 0.252 nan 8.240 nan 0.000 0.544 339 A N 0.542 123.369 122.820 0.012 0.000 2.415 339 A HA 0.148 4.468 4.320 -0.000 0.000 0.292 339 A C 1.798 179.393 177.584 0.020 0.000 1.452 339 A CA 1.047 53.092 52.037 0.014 0.000 0.750 339 A CB -2.061 16.946 19.000 0.012 0.000 1.099 339 A HN 2.038 nan 8.150 nan 0.000 0.391 340 G N -0.197 108.617 108.800 0.023 0.000 5.155 340 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.239 340 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.239 340 G C 0.476 175.404 174.900 0.047 0.000 1.409 340 G CA 1.029 46.150 45.100 0.036 0.000 0.927 340 G HN 2.192 nan 8.290 nan 0.000 0.710 341 K N 1.667 122.096 120.400 0.048 0.000 4.470 341 K HA -0.253 4.067 4.320 -0.000 0.000 0.427 341 K C 0.218 176.861 176.600 0.073 0.000 0.889 341 K CA 0.966 57.286 56.287 0.055 0.000 0.920 341 K CB -0.797 31.720 32.500 0.029 0.000 1.953 341 K HN 0.837 nan 8.250 nan 0.000 0.290 342 H N 3.595 122.667 119.070 0.004 0.000 2.525 342 H HA 0.198 4.754 4.556 -0.000 0.000 0.339 342 H C -0.717 174.615 175.328 0.007 0.000 1.109 342 H CA -0.255 55.794 56.048 0.003 0.000 1.352 342 H CB 0.806 30.570 29.762 0.002 0.000 1.461 342 H HN 0.587 nan 8.280 nan 0.000 0.533 343 C N 5.398 124.372 119.300 -0.543 0.000 2.184 343 C HA 0.164 4.624 4.460 -0.000 0.000 0.328 343 C C 0.577 175.365 174.990 -0.338 0.000 1.081 343 C CA -0.759 58.080 59.018 -0.298 0.000 1.533 343 C CB -1.532 26.078 27.740 -0.216 0.000 1.905 343 C HN 0.735 nan 8.230 nan 0.000 0.439 344 S N 1.637 117.345 115.700 0.012 0.000 2.568 344 S HA 0.135 4.605 4.470 -0.000 0.000 0.282 344 S C 1.029 175.670 174.600 0.068 0.000 1.338 344 S CA -0.552 57.752 58.200 0.173 0.000 1.045 344 S CB 0.728 64.044 63.200 0.194 0.000 0.873 344 S HN 0.533 nan 8.310 nan 0.000 0.516 345 V N 1.241 121.202 119.914 0.078 0.000 3.026 345 V HA -0.129 3.991 4.120 -0.000 0.000 0.265 345 V C 1.837 177.961 176.094 0.051 0.000 1.121 345 V CA 1.770 64.095 62.300 0.041 0.000 1.142 345 V CB -1.045 30.800 31.823 0.037 0.000 0.730 345 V HN 0.839 nan 8.190 nan 0.000 0.503 346 D N -0.330 120.109 120.400 0.065 0.000 2.202 346 D HA -0.096 4.544 4.640 -0.000 0.000 0.214 346 D C 2.213 178.581 176.300 0.113 0.000 0.967 346 D CA 1.027 55.068 54.000 0.069 0.000 0.871 346 D CB 0.112 40.938 40.800 0.042 0.000 1.020 346 D HN 0.410 nan 8.370 nan 0.000 0.474 347 Q N 0.961 120.829 119.800 0.113 0.000 2.096 347 Q HA -0.074 4.266 4.340 -0.000 0.000 0.204 347 Q C 2.312 178.416 176.000 0.172 0.000 0.982 347 Q CA 1.064 56.975 55.803 0.180 0.000 0.850 347 Q CB -0.377 28.439 28.738 0.129 0.000 0.901 347 Q HN 0.257 nan 8.270 nan 0.000 0.422 348 L N -0.787 120.488 121.223 0.088 0.000 2.042 348 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 348 L C 2.214 179.116 176.870 0.054 0.000 1.076 348 L CA 0.971 55.838 54.840 0.046 0.000 0.749 348 L CB -0.474 41.589 42.059 0.007 0.000 0.893 348 L HN 0.359 nan 8.230 nan 0.000 0.432 349 M N -1.457 118.191 119.600 0.081 0.000 2.492 349 M HA -0.120 4.360 4.480 -0.000 0.000 0.262 349 M C 2.090 178.468 176.300 0.130 0.000 1.090 349 M CA 1.224 56.573 55.300 0.080 0.000 1.110 349 M CB -0.814 31.830 32.600 0.074 0.000 1.407 349 M HN 0.204 nan 8.290 nan 0.000 0.470 350 F N 1.593 121.548 119.950 0.008 0.000 2.219 350 F HA 0.045 4.572 4.527 -0.000 0.000 0.294 350 F C 1.903 177.709 175.800 0.010 0.000 1.086 350 F CA 1.072 59.077 58.000 0.009 0.000 1.330 350 F CB -0.398 38.606 39.000 0.008 0.000 1.047 350 F HN 0.127 nan 8.300 nan 0.000 0.495 351 N N 0.461 119.027 118.700 -0.223 0.000 2.244 351 N HA -0.139 4.601 4.740 -0.000 0.000 0.183 351 N C 1.935 177.322 175.510 -0.206 0.000 1.016 351 N CA 1.602 54.466 53.050 -0.310 0.000 0.866 351 N CB -0.339 38.086 38.487 -0.103 0.000 0.980 351 N HN 0.383 nan 8.380 nan 0.000 0.430 352 M N 0.209 119.750 119.600 -0.099 0.000 2.123 352 M HA -0.013 4.467 4.480 -0.000 0.000 0.263 352 M C 2.253 178.515 176.300 -0.065 0.000 1.069 352 M CA 1.189 56.461 55.300 -0.047 0.000 1.133 352 M CB -0.244 32.352 32.600 -0.006 0.000 1.356 352 M HN 0.090 nan 8.290 nan 0.000 0.415 353 A N 0.396 123.175 122.820 -0.068 0.000 1.940 353 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 353 A C 2.032 179.548 177.584 -0.114 0.000 1.176 353 A CA 1.319 53.328 52.037 -0.046 0.000 0.631 353 A CB -0.955 18.059 19.000 0.024 0.000 0.814 353 A HN 0.438 nan 8.150 nan 0.000 0.446 354 L N -0.347 120.713 121.223 -0.273 0.000 2.456 354 L HA -0.110 4.230 4.340 -0.000 0.000 0.225 354 L C 0.546 177.318 176.870 -0.163 0.000 1.142 354 L CA 1.681 56.330 54.840 -0.318 0.000 0.796 354 L CB -0.650 41.092 42.059 -0.529 0.000 0.920 354 L HN 0.506 nan 8.230 nan 0.000 0.446 363 K N 1.366 121.788 120.400 0.036 0.000 2.527 363 K HA 0.421 4.741 4.320 -0.000 0.000 0.260 363 K C -1.175 175.451 176.600 0.044 0.000 0.937 363 K CA -0.724 55.584 56.287 0.036 0.000 0.826 363 K CB 2.328 34.847 32.500 0.033 0.000 1.359 363 K HN 0.394 nan 8.250 nan 0.000 0.434 364 K N 2.457 122.884 120.400 0.045 0.000 2.316 364 K HA 0.478 4.798 4.320 -0.000 0.000 0.267 364 K C -0.228 176.411 176.600 0.065 0.000 1.025 364 K CA -0.668 55.653 56.287 0.056 0.000 0.896 364 K CB 0.898 33.427 32.500 0.049 0.000 1.124 364 K HN 0.319 nan 8.250 nan 0.000 0.451 365 I N 2.377 122.995 120.570 0.080 0.000 2.693 365 I HA 0.282 4.452 4.170 -0.000 0.000 0.303 365 I C 0.276 176.477 176.117 0.140 0.000 1.025 365 I CA -1.272 60.087 61.300 0.098 0.000 1.086 365 I CB 1.702 39.756 38.000 0.090 0.000 1.268 365 I HN 0.209 nan 8.210 nan 0.000 0.440 366 V N 5.884 125.914 119.914 0.193 0.000 2.455 366 V HA 0.252 4.372 4.120 -0.000 0.000 0.273 366 V C 0.356 176.624 176.094 0.289 0.000 1.045 366 V CA -0.265 62.178 62.300 0.238 0.000 0.976 366 V CB 0.754 32.762 31.823 0.308 0.000 0.993 366 V HN 0.391 nan 8.190 nan 0.000 0.475 367 L N 6.151 127.481 121.223 0.179 0.000 2.334 367 L HA 0.617 4.957 4.340 -0.000 0.000 0.276 367 L C -0.472 176.411 176.870 0.022 0.000 1.014 367 L CA -0.561 54.354 54.840 0.125 0.000 0.815 367 L CB 1.853 43.966 42.059 0.090 0.000 1.268 367 L HN 0.407 nan 8.230 nan 0.000 0.428 368 L N 1.388 122.566 121.223 -0.075 0.000 2.334 368 L HA 0.388 4.728 4.340 -0.000 0.000 0.276 368 L C 0.790 177.608 176.870 -0.087 0.000 1.014 368 L CA -0.296 54.443 54.840 -0.168 0.000 0.815 368 L CB 2.082 43.904 42.059 -0.395 0.000 1.268 368 L HN 0.740 nan 8.230 nan 0.000 0.428 369 S N 0.367 116.037 115.700 -0.050 0.000 2.511 369 S HA 0.532 5.002 4.470 -0.000 0.000 0.214 369 S C 0.371 174.933 174.600 -0.063 0.000 0.997 369 S CA 0.114 58.299 58.200 -0.026 0.000 0.908 369 S CB 0.685 63.927 63.200 0.069 0.000 0.803 369 S HN 0.734 nan 8.310 nan 0.000 0.504 370 A N 0.649 123.403 122.820 -0.110 0.000 2.590 370 A HA 0.540 4.860 4.320 -0.000 0.000 0.296 370 A C -0.940 176.520 177.584 -0.206 0.000 1.050 370 A CA -0.973 50.985 52.037 -0.132 0.000 0.697 370 A CB 0.097 19.042 19.000 -0.092 0.000 1.277 370 A HN 0.305 nan 8.150 nan 0.000 0.411 371 I N 1.981 122.395 120.570 -0.260 0.000 2.845 371 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 371 I C 1.546 177.497 176.117 -0.276 0.000 1.202 371 I CA 2.169 63.236 61.300 -0.387 0.000 1.406 371 I CB 0.109 37.779 38.000 -0.550 0.000 1.383 371 I HN 1.549 nan 8.210 nan 0.000 0.549 372 G N 3.882 112.522 108.800 -0.267 0.000 2.176 372 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.253 372 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.253 372 G C 0.290 175.114 174.900 -0.127 0.000 0.979 372 G CA 0.013 45.020 45.100 -0.155 0.000 0.641 372 G HN 0.571 nan 8.290 nan 0.000 0.530 373 T N 2.253 116.715 114.554 -0.153 0.000 3.008 373 T HA 0.537 4.887 4.350 -0.000 0.000 0.328 373 T C -2.760 171.875 174.700 -0.108 0.000 1.020 373 T CA -0.790 61.248 62.100 -0.103 0.000 1.043 373 T CB 2.956 71.780 68.868 -0.073 0.000 1.010 373 T HN 0.052 nan 8.240 nan 0.000 0.466 374 P HA 0.123 nan 4.420 nan 0.000 0.272 374 P C 0.132 177.447 177.300 0.026 0.000 1.223 374 P CA -0.468 62.594 63.100 -0.064 0.000 0.784 374 P CB 0.699 32.371 31.700 -0.047 0.000 0.923 375 Y N 2.006 122.262 120.300 -0.073 0.000 2.109 375 Y HA -0.051 4.499 4.550 -0.000 0.000 0.285 375 Y C 0.578 176.461 175.900 -0.028 0.000 1.131 375 Y CA 1.609 59.682 58.100 -0.044 0.000 1.121 375 Y CB -0.009 38.435 38.460 -0.027 0.000 0.987 375 Y HN 0.366 nan 8.280 nan 0.000 0.495 376 E N -1.261 118.851 120.200 -0.146 0.000 2.281 376 E HA 0.233 4.583 4.350 -0.000 0.000 0.262 376 E C 0.177 176.730 176.600 -0.079 0.000 0.933 376 E CA 0.108 56.375 56.400 -0.222 0.000 0.809 376 E CB 1.572 31.147 29.700 -0.209 0.000 1.242 376 E HN 0.144 nan 8.360 nan 0.000 0.418 377 T N -0.951 113.561 114.554 -0.071 0.000 3.380 377 T HA 0.136 4.486 4.350 -0.000 0.000 0.250 377 T C 0.259 174.950 174.700 -0.015 0.000 1.082 377 T CA -0.158 61.924 62.100 -0.030 0.000 0.968 377 T CB -0.606 68.246 68.868 -0.028 0.000 1.027 377 T HN 0.454 nan 8.240 nan 0.000 0.575 378 R N -1.222 119.272 120.500 -0.010 0.000 2.781 378 R HA 0.784 5.124 4.340 -0.000 0.000 0.268 378 R C -1.342 174.979 176.300 0.035 0.000 1.047 378 R CA -1.279 54.826 56.100 0.008 0.000 0.925 378 R CB 0.623 30.921 30.300 -0.003 0.000 1.246 378 R HN 0.001 nan 8.270 nan 0.000 0.456 379 A N 1.256 124.104 122.820 0.047 0.000 2.401 379 A HA 0.479 4.799 4.320 -0.000 0.000 0.259 379 A C -0.268 177.364 177.584 0.080 0.000 1.103 379 A CA -0.415 51.666 52.037 0.074 0.000 0.789 379 A CB 0.425 19.465 19.000 0.067 0.000 1.035 379 A HN 0.620 nan 8.150 nan 0.000 0.491 380 S N 0.171 115.943 115.700 0.120 0.000 2.669 380 S HA 0.478 4.948 4.470 -0.000 0.000 0.270 380 S C 0.002 174.665 174.600 0.105 0.000 1.225 380 S CA -0.602 57.683 58.200 0.141 0.000 0.991 380 S CB 1.268 64.615 63.200 0.244 0.000 0.987 380 S HN 0.578 nan 8.310 nan 0.000 0.552 381 V N 2.084 122.057 119.914 0.099 0.000 2.394 381 V HA 0.500 4.620 4.120 -0.000 0.000 0.282 381 V C -0.424 175.714 176.094 0.074 0.000 1.031 381 V CA -0.474 61.870 62.300 0.073 0.000 0.881 381 V CB 1.066 32.924 31.823 0.060 0.000 0.982 381 V HN 0.615 nan 8.190 nan 0.000 0.451 382 V N 3.431 123.383 119.914 0.063 0.000 2.709 382 V HA 0.722 4.842 4.120 -0.000 0.000 0.308 382 V C 0.451 176.576 176.094 0.052 0.000 1.062 382 V CA -0.830 61.505 62.300 0.060 0.000 0.901 382 V CB 1.964 33.824 31.823 0.062 0.000 1.003 382 V HN 1.021 nan 8.190 nan 0.000 0.425 383 A N 3.053 125.905 122.820 0.052 0.000 2.483 383 A HA 0.231 4.551 4.320 -0.000 0.000 0.238 383 A C 1.122 178.733 177.584 0.044 0.000 1.070 383 A CA 0.061 52.127 52.037 0.047 0.000 0.770 383 A CB -0.188 18.842 19.000 0.049 0.000 1.008 383 A HN 0.937 nan 8.150 nan 0.000 0.497 384 N N 1.078 119.801 118.700 0.038 0.000 2.069 384 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 384 N C 1.783 177.309 175.510 0.027 0.000 1.031 384 N CA 1.787 54.857 53.050 0.032 0.000 0.852 384 N CB -0.200 38.307 38.487 0.033 0.000 1.018 384 N HN 0.818 nan 8.380 nan 0.000 0.423 385 E N 0.750 120.970 120.200 0.032 0.000 2.118 385 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 385 E C 0.665 177.282 176.600 0.028 0.000 0.992 385 E CA 1.238 57.657 56.400 0.030 0.000 0.804 385 E CB -0.492 29.231 29.700 0.039 0.000 0.741 385 E HN 0.379 nan 8.360 nan 0.000 0.458 386 D N 0.870 121.305 120.400 0.057 0.000 2.178 386 D HA 0.005 4.645 4.640 -0.000 0.000 0.202 386 D C 2.198 178.463 176.300 -0.059 0.000 0.974 386 D CA 0.661 54.707 54.000 0.077 0.000 0.841 386 D CB -0.061 40.853 40.800 0.189 0.000 0.953 386 D HN 0.288 nan 8.370 nan 0.000 0.478 387 I N 0.335 120.894 120.570 -0.019 0.000 2.500 387 I HA -0.122 4.048 4.170 -0.000 0.000 0.252 387 I C 2.336 178.420 176.117 -0.056 0.000 1.142 387 I CA 0.582 61.861 61.300 -0.035 0.000 1.451 387 I CB -0.013 37.986 38.000 -0.002 0.000 1.093 387 I HN -0.166 nan 8.210 nan 0.000 0.430 388 R N 0.444 120.921 120.500 -0.039 0.000 2.189 388 R HA -0.087 4.253 4.340 -0.000 0.000 0.218 388 R C 2.241 178.505 176.300 -0.060 0.000 1.074 388 R CA 1.268 57.349 56.100 -0.032 0.000 0.991 388 R CB -0.148 30.148 30.300 -0.007 0.000 0.883 388 R HN 0.390 nan 8.270 nan 0.000 0.457 389 V N -1.389 118.458 119.914 -0.113 0.000 3.041 389 V HA -0.064 4.056 4.120 -0.000 0.000 0.260 389 V C 1.884 177.876 176.094 -0.169 0.000 1.105 389 V CA 1.193 63.405 62.300 -0.146 0.000 1.125 389 V CB -0.184 31.508 31.823 -0.219 0.000 0.730 389 V HN 0.162 nan 8.190 nan 0.000 0.479 390 V N -3.445 116.362 119.914 -0.178 0.000 3.506 390 V HA 0.287 4.407 4.120 -0.000 0.000 0.263 390 V C 1.884 177.932 176.094 -0.077 0.000 1.203 390 V CA 0.650 62.870 62.300 -0.132 0.000 1.133 390 V CB -0.239 31.507 31.823 -0.128 0.000 0.802 390 V HN 0.387 nan 8.190 nan 0.000 0.459 391 L N 1.304 122.489 121.223 -0.064 0.000 2.628 391 L HA 0.624 4.964 4.340 -0.000 0.000 0.229 391 L C 1.382 178.237 176.870 -0.024 0.000 1.137 391 L CA 0.544 55.358 54.840 -0.043 0.000 0.909 391 L CB -0.720 41.319 42.059 -0.033 0.000 1.137 391 L HN 0.447 nan 8.230 nan 0.000 0.470 392 A N 0.000 122.805 122.820 -0.025 0.000 2.254 392 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 392 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 392 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 392 A HN 0.000 nan 8.150 nan 0.000 0.486