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 1nvf_1_C 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 LDKKNDGPKK KIVLLSAIGT PYETRASVVA NEDIRVVL 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 0.000 177.281 177.300 -0.032 0.000 1.155 4 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 4 P CB 0.000 31.670 31.700 -0.050 0.000 0.726 5 T N 1.648 116.189 114.554 -0.022 0.000 2.907 5 T HA 0.436 4.786 4.350 -0.000 0.000 0.298 5 T C 0.017 174.706 174.700 -0.019 0.000 1.017 5 T CA -0.096 61.995 62.100 -0.014 0.000 1.118 5 T CB 1.079 69.944 68.868 -0.005 0.000 0.948 5 T HN 0.117 nan 8.240 nan 0.000 0.531 6 K N 2.007 122.401 120.400 -0.010 0.000 2.371 6 K HA 0.640 4.960 4.320 -0.000 0.000 0.251 6 K C -1.192 175.405 176.600 -0.006 0.000 0.934 6 K CA -0.801 55.481 56.287 -0.008 0.000 0.798 6 K CB 1.910 34.412 32.500 0.002 0.000 1.204 6 K HN 0.324 nan 8.250 nan 0.000 0.427 7 I N 0.709 121.272 120.570 -0.011 0.000 2.608 7 I HA 0.255 4.425 4.170 -0.000 0.000 0.295 7 I C -0.271 175.837 176.117 -0.015 0.000 1.049 7 I CA -0.310 60.984 61.300 -0.009 0.000 1.063 7 I CB 2.238 40.232 38.000 -0.009 0.000 1.248 7 I HN 0.403 nan 8.210 nan 0.000 0.424 8 S N 5.152 120.846 115.700 -0.009 0.000 2.578 8 S HA 0.758 5.228 4.470 -0.000 0.000 0.283 8 S C -0.659 173.930 174.600 -0.017 0.000 1.195 8 S CA -0.501 57.691 58.200 -0.014 0.000 1.050 8 S CB 1.102 64.299 63.200 -0.006 0.000 1.012 8 S HN 0.526 nan 8.310 nan 0.000 0.511 9 I N 2.522 123.073 120.570 -0.032 0.000 2.644 9 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 9 I C -0.910 175.178 176.117 -0.048 0.000 1.180 9 I CA -0.845 60.431 61.300 -0.040 0.000 1.040 9 I CB 0.996 38.963 38.000 -0.054 0.000 1.255 9 I HN 0.721 nan 8.210 nan 0.000 0.422 10 L N 7.948 129.143 121.223 -0.047 0.000 3.678 10 L HA -0.264 4.076 4.340 -0.000 0.000 0.425 10 L C 1.066 177.911 176.870 -0.042 0.000 1.240 10 L CA 0.970 55.781 54.840 -0.049 0.000 0.876 10 L CB -1.611 40.410 42.059 -0.064 0.000 1.766 10 L HN 1.150 nan 8.230 nan 0.000 0.917 11 G N -0.760 108.023 108.800 -0.029 0.000 2.184 11 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.264 11 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.264 11 G C 0.279 175.165 174.900 -0.023 0.000 0.975 11 G CA 0.659 45.745 45.100 -0.023 0.000 0.642 11 G HN 0.523 nan 8.290 nan 0.000 0.536 12 R N -0.235 120.247 120.500 -0.031 0.000 2.673 12 R HA 0.477 4.817 4.340 -0.000 0.000 0.281 12 R C -0.537 175.745 176.300 -0.030 0.000 0.991 12 R CA -0.817 55.265 56.100 -0.030 0.000 0.896 12 R CB 1.491 31.767 30.300 -0.041 0.000 1.201 12 R HN 0.208 nan 8.270 nan 0.000 0.457 13 E N 1.574 121.763 120.200 -0.017 0.000 1.972 13 E HA -0.000 4.350 4.350 -0.000 0.000 0.292 13 E C 0.269 176.855 176.600 -0.023 0.000 1.193 13 E CA -0.036 56.355 56.400 -0.014 0.000 1.228 13 E CB 0.305 30.008 29.700 0.004 0.000 1.167 13 E HN 0.619 nan 8.360 nan 0.000 0.479 14 S N 0.454 116.121 115.700 -0.054 0.000 2.503 14 S HA 0.035 4.505 4.470 -0.000 0.000 0.217 14 S C 0.747 175.271 174.600 -0.127 0.000 0.999 14 S CA -0.173 57.972 58.200 -0.092 0.000 0.914 14 S CB 0.011 63.136 63.200 -0.125 0.000 0.782 14 S HN 0.151 nan 8.310 nan 0.000 0.520 15 I N 2.647 123.161 120.570 -0.093 0.000 2.337 15 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 15 I C -0.347 175.741 176.117 -0.049 0.000 1.046 15 I CA -0.151 61.096 61.300 -0.088 0.000 1.324 15 I CB 0.550 38.513 38.000 -0.062 0.000 1.409 15 I HN 0.202 nan 8.210 nan 0.000 0.494 16 I N 6.127 126.675 120.570 -0.037 0.000 2.410 16 I HA 0.642 4.812 4.170 -0.000 0.000 0.286 16 I C -0.163 175.953 176.117 -0.001 0.000 1.009 16 I CA -0.581 60.713 61.300 -0.009 0.000 1.111 16 I CB 1.563 39.586 38.000 0.038 0.000 1.262 16 I HN 0.644 nan 8.210 nan 0.000 0.443 17 A N 4.796 127.603 122.820 -0.022 0.000 2.318 17 A HA 0.824 5.144 4.320 -0.000 0.000 0.317 17 A C -0.995 176.579 177.584 -0.017 0.000 1.159 17 A CA -0.229 51.803 52.037 -0.007 0.000 0.799 17 A CB 1.448 20.447 19.000 -0.002 0.000 1.194 17 A HN 0.686 nan 8.150 nan 0.000 0.479 18 D N 0.343 120.742 120.400 -0.001 0.000 2.769 18 D HA 0.347 4.987 4.640 -0.000 0.000 0.309 18 D C -1.853 174.490 176.300 0.072 0.000 1.315 18 D CA -0.297 53.719 54.000 0.026 0.000 0.780 18 D CB 0.721 41.504 40.800 -0.029 0.000 1.312 18 D HN 0.293 nan 8.370 nan 0.000 0.437 19 F N 0.896 120.820 119.950 -0.044 0.000 2.415 19 F HA 0.539 5.066 4.527 -0.000 0.000 0.348 19 F C 1.122 176.896 175.800 -0.044 0.000 1.119 19 F CA 0.720 58.688 58.000 -0.052 0.000 1.069 19 F CB 1.349 40.315 39.000 -0.056 0.000 1.124 19 F HN 0.542 nan 8.300 nan 0.000 0.472 20 G N 5.399 113.965 108.800 -0.389 0.000 2.132 20 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.228 20 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.228 20 G C 0.798 175.668 174.900 -0.050 0.000 1.000 20 G CA 0.279 45.271 45.100 -0.181 0.000 0.693 20 G HN 0.735 nan 8.290 nan 0.000 0.515 21 L N -1.101 120.086 121.223 -0.061 0.000 2.017 21 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 21 L C 2.689 179.636 176.870 0.128 0.000 1.073 21 L CA 2.007 56.879 54.840 0.053 0.000 0.745 21 L CB -0.379 41.717 42.059 0.062 0.000 0.894 21 L HN 0.585 nan 8.230 nan 0.000 0.432 22 W N 1.669 122.875 121.300 -0.157 0.000 2.318 22 W HA -0.289 4.371 4.660 -0.000 0.000 0.313 22 W C 2.633 179.171 176.519 0.032 0.000 1.221 22 W CA 1.685 58.975 57.345 -0.091 0.000 1.266 22 W CB -0.074 29.226 29.460 -0.265 0.000 1.150 22 W HN 0.137 nan 8.180 nan 0.000 0.496 23 R N -0.357 120.162 120.500 0.032 0.000 2.062 23 R HA -0.117 4.223 4.340 -0.000 0.000 0.229 23 R C 1.057 177.340 176.300 -0.028 0.000 1.128 23 R CA 1.641 57.723 56.100 -0.031 0.000 0.960 23 R CB -0.651 29.669 30.300 0.034 0.000 0.855 23 R HN 0.121 nan 8.270 nan 0.000 0.432 24 N N -1.176 117.542 118.700 0.031 0.000 2.273 24 N HA 0.068 4.808 4.740 -0.000 0.000 0.231 24 N C -0.309 175.282 175.510 0.135 0.000 1.134 24 N CA 0.100 53.184 53.050 0.058 0.000 0.856 24 N CB 0.774 39.310 38.487 0.082 0.000 1.068 24 N HN 0.240 nan 8.380 nan 0.000 0.510 25 Y N -1.654 118.606 120.300 -0.067 0.000 2.623 25 Y HA 0.150 4.700 4.550 -0.000 0.000 0.274 25 Y C 1.368 177.181 175.900 -0.144 0.000 1.126 25 Y CA 0.142 58.200 58.100 -0.069 0.000 1.061 25 Y CB 0.094 38.541 38.460 -0.022 0.000 1.370 25 Y HN -0.146 nan 8.280 nan 0.000 0.537 26 V N 1.725 121.589 119.914 -0.083 0.000 2.252 26 V HA -0.351 3.769 4.120 -0.000 0.000 0.249 26 V C 2.637 178.652 176.094 -0.132 0.000 1.056 26 V CA 2.454 64.538 62.300 -0.360 0.000 1.022 26 V CB -1.570 30.121 31.823 -0.219 0.000 0.641 26 V HN 0.534 nan 8.190 nan 0.000 0.445 27 A N -0.356 122.461 122.820 -0.006 0.000 1.873 27 A HA -0.333 3.987 4.320 -0.000 0.000 0.218 27 A C 2.368 179.841 177.584 -0.185 0.000 1.193 27 A CA 2.596 54.580 52.037 -0.089 0.000 0.629 27 A CB -0.572 18.241 19.000 -0.311 0.000 0.826 27 A HN 0.543 nan 8.150 nan 0.000 0.447 28 K N -0.834 119.429 120.400 -0.229 0.000 1.984 28 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 28 K C 1.899 178.364 176.600 -0.226 0.000 1.046 28 K CA 1.790 57.932 56.287 -0.240 0.000 0.934 28 K CB -0.369 31.987 32.500 -0.239 0.000 0.717 28 K HN 0.414 nan 8.250 nan 0.000 0.438 29 D N 0.571 120.766 120.400 -0.343 0.000 2.149 29 D HA -0.201 4.439 4.640 -0.000 0.000 0.194 29 D C 2.002 178.298 176.300 -0.005 0.000 1.001 29 D CA 1.233 55.081 54.000 -0.252 0.000 0.849 29 D CB -0.031 40.532 40.800 -0.394 0.000 0.939 29 D HN 0.186 nan 8.370 nan 0.000 0.449 30 L N 0.042 121.297 121.223 0.054 0.000 2.012 30 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 30 L C 2.417 179.400 176.870 0.188 0.000 1.073 30 L CA 0.955 55.920 54.840 0.209 0.000 0.748 30 L CB -0.346 41.866 42.059 0.256 0.000 0.891 30 L HN 0.229 nan 8.230 nan 0.000 0.431 31 I N -0.889 119.696 120.570 0.024 0.000 2.614 31 I HA -0.224 3.946 4.170 -0.000 0.000 0.258 31 I C 2.556 178.700 176.117 0.045 0.000 1.189 31 I CA 1.261 62.566 61.300 0.009 0.000 1.462 31 I CB -0.218 37.671 38.000 -0.185 0.000 1.092 31 I HN 0.365 nan 8.210 nan 0.000 0.442 32 S N -0.293 115.418 115.700 0.017 0.000 2.412 32 S HA -0.022 4.448 4.470 -0.000 0.000 0.223 32 S C 1.407 176.038 174.600 0.051 0.000 1.048 32 S CA 0.454 58.663 58.200 0.015 0.000 0.954 32 S CB -0.176 63.010 63.200 -0.024 0.000 0.840 32 S HN 0.242 nan 8.310 nan 0.000 0.503 33 D N 0.212 120.655 120.400 0.072 0.000 2.354 33 D HA 0.254 4.894 4.640 -0.000 0.000 0.209 33 D C -0.099 176.268 176.300 0.112 0.000 1.015 33 D CA 0.233 54.284 54.000 0.085 0.000 0.867 33 D CB 0.286 41.140 40.800 0.090 0.000 0.933 33 D HN 0.385 nan 8.370 nan 0.000 0.520 34 C N 0.992 120.392 119.300 0.166 0.000 2.975 34 C HA 0.361 4.821 4.460 -0.000 0.000 0.234 34 C C 0.552 175.679 174.990 0.230 0.000 1.666 34 C CA -1.256 57.881 59.018 0.199 0.000 1.534 34 C CB -1.218 26.693 27.740 0.285 0.000 2.642 34 C HN 0.106 nan 8.230 nan 0.000 0.516 35 S N 1.847 117.642 115.700 0.160 0.000 2.593 35 S HA 0.310 4.780 4.470 -0.000 0.000 0.300 35 S C 0.097 174.750 174.600 0.088 0.000 1.267 35 S CA 1.081 59.372 58.200 0.151 0.000 1.065 35 S CB 0.255 63.508 63.200 0.089 0.000 0.807 35 S HN 0.849 nan 8.310 nan 0.000 0.499 36 S N 1.954 117.710 115.700 0.094 0.000 2.627 36 S HA 0.458 4.927 4.470 -0.000 0.000 0.268 36 S C 0.513 175.127 174.600 0.023 0.000 1.130 36 S CA 0.028 58.174 58.200 -0.090 0.000 0.819 36 S CB 0.770 63.699 63.200 -0.451 0.000 1.100 36 S HN 1.024 nan 8.310 nan 0.000 0.465 37 T N -0.663 113.886 114.554 -0.008 0.000 3.037 37 T HA 0.353 4.703 4.350 -0.000 0.000 0.251 37 T C 0.352 175.117 174.700 0.109 0.000 1.079 37 T CA 0.449 62.602 62.100 0.088 0.000 1.067 37 T CB -0.078 68.822 68.868 0.054 0.000 0.948 37 T HN 0.560 nan 8.240 nan 0.000 0.496 38 T N 1.583 116.109 114.554 -0.047 0.000 2.921 38 T HA 0.589 4.939 4.350 -0.000 0.000 0.297 38 T C -1.983 172.609 174.700 -0.181 0.000 1.013 38 T CA -0.528 61.573 62.100 0.002 0.000 0.990 38 T CB 1.358 70.222 68.868 -0.007 0.000 1.023 38 T HN 0.199 nan 8.240 nan 0.000 0.447 39 Y N 0.935 121.293 120.300 0.096 0.000 2.391 39 Y HA 0.604 5.154 4.550 -0.000 0.000 0.341 39 Y C -0.343 175.598 175.900 0.069 0.000 0.965 39 Y CA -1.161 56.994 58.100 0.091 0.000 1.067 39 Y CB 1.688 40.196 38.460 0.080 0.000 1.199 39 Y HN 0.343 nan 8.280 nan 0.000 0.450 40 V N 5.073 125.120 119.914 0.222 0.000 2.378 40 V HA 0.337 4.456 4.120 -0.000 0.000 0.288 40 V C -0.776 175.438 176.094 0.199 0.000 1.016 40 V CA -0.744 61.686 62.300 0.217 0.000 0.840 40 V CB 1.508 33.439 31.823 0.180 0.000 0.994 40 V HN 0.538 nan 8.190 nan 0.000 0.431 41 L N 7.237 128.578 121.223 0.197 0.000 2.275 41 L HA 0.687 5.027 4.340 -0.000 0.000 0.288 41 L C -0.380 176.550 176.870 0.100 0.000 1.046 41 L CA 0.217 55.151 54.840 0.157 0.000 0.805 41 L CB 1.503 43.678 42.059 0.193 0.000 1.193 41 L HN 0.444 nan 8.230 nan 0.000 0.426 42 V N 4.909 124.855 119.914 0.053 0.000 2.540 42 V HA 0.846 4.966 4.120 -0.000 0.000 0.302 42 V C 0.042 176.136 176.094 0.001 0.000 1.035 42 V CA -0.251 62.062 62.300 0.020 0.000 0.873 42 V CB 1.587 33.378 31.823 -0.053 0.000 0.992 42 V HN 0.948 nan 8.190 nan 0.000 0.428 43 T N 2.390 116.956 114.554 0.019 0.000 2.663 43 T HA 0.391 4.741 4.350 -0.000 0.000 0.305 43 T C -2.056 172.639 174.700 -0.009 0.000 1.660 43 T CA -0.374 61.710 62.100 -0.026 0.000 0.976 43 T CB 1.787 70.626 68.868 -0.049 0.000 1.705 43 T HN 0.932 nan 8.240 nan 0.000 0.494 44 D N -0.365 120.018 120.400 -0.027 0.000 2.440 44 D HA 0.484 5.124 4.640 -0.000 0.000 0.258 44 D C 1.182 177.466 176.300 -0.027 0.000 1.092 44 D CA -0.272 53.712 54.000 -0.027 0.000 1.016 44 D CB 0.163 40.949 40.800 -0.023 0.000 1.141 44 D HN 0.357 nan 8.370 nan 0.000 0.552 45 T N -0.567 113.967 114.554 -0.034 0.000 2.788 45 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 45 T C 1.332 176.028 174.700 -0.007 0.000 1.044 45 T CA 1.208 63.292 62.100 -0.026 0.000 1.139 45 T CB -0.403 68.444 68.868 -0.034 0.000 0.867 45 T HN 0.358 nan 8.240 nan 0.000 0.454 46 N N 1.355 120.053 118.700 -0.003 0.000 2.106 46 N HA -0.045 4.695 4.740 -0.000 0.000 0.188 46 N C 1.788 177.315 175.510 0.028 0.000 1.029 46 N CA 1.036 54.091 53.050 0.009 0.000 0.848 46 N CB -0.348 38.145 38.487 0.010 0.000 1.007 46 N HN 0.321 nan 8.380 nan 0.000 0.423 47 I N 0.645 121.236 120.570 0.035 0.000 2.353 47 I HA -0.021 4.149 4.170 -0.000 0.000 0.248 47 I C 2.472 178.664 176.117 0.125 0.000 1.119 47 I CA 0.732 62.088 61.300 0.094 0.000 1.417 47 I CB -2.000 35.994 38.000 -0.009 0.000 1.078 47 I HN 0.047 nan 8.210 nan 0.000 0.421 48 G N 1.528 110.367 108.800 0.065 0.000 2.459 48 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 48 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 48 G C 1.796 176.751 174.900 0.092 0.000 1.183 48 G CA 1.700 46.852 45.100 0.087 0.000 0.776 48 G HN 0.528 nan 8.290 nan 0.000 0.552 49 S N 0.231 115.957 115.700 0.043 0.000 2.419 49 S HA -0.035 4.435 4.470 -0.000 0.000 0.233 49 S C 2.173 176.770 174.600 -0.004 0.000 1.016 49 S CA 1.121 59.335 58.200 0.024 0.000 0.974 49 S CB -0.155 63.048 63.200 0.004 0.000 0.786 49 S HN 0.179 nan 8.310 nan 0.000 0.492 50 I N -0.650 119.888 120.570 -0.052 0.000 2.585 50 I HA 0.138 4.308 4.170 -0.000 0.000 0.254 50 I C 1.417 177.338 176.117 -0.327 0.000 1.129 50 I CA 1.001 62.148 61.300 -0.256 0.000 1.455 50 I CB -0.968 36.760 38.000 -0.454 0.000 1.111 50 I HN 0.293 nan 8.210 nan 0.000 0.433 51 Y N 0.187 120.595 120.300 0.181 0.000 2.423 51 Y HA 0.021 4.571 4.550 -0.000 0.000 0.257 51 Y C 2.547 178.762 175.900 0.525 0.000 1.087 51 Y CA 0.637 58.938 58.100 0.336 0.000 1.258 51 Y CB -0.403 38.185 38.460 0.212 0.000 1.237 51 Y HN 0.117 nan 8.280 nan 0.000 0.517 52 T N -2.174 112.667 114.554 0.478 0.000 2.812 52 T HA -0.027 4.322 4.350 -0.000 0.000 0.264 52 T C -0.524 174.412 174.700 0.395 0.000 1.042 52 T CA 0.793 63.188 62.100 0.492 0.000 1.140 52 T CB -1.311 67.743 68.868 0.311 0.000 0.870 52 T HN 0.009 nan 8.240 nan 0.000 0.445 53 P HA -0.223 nan 4.420 nan 0.000 0.216 53 P C 2.227 179.627 177.300 0.166 0.000 1.167 53 P CA 2.295 65.499 63.100 0.173 0.000 0.914 53 P CB -0.418 31.356 31.700 0.123 0.000 0.793 54 S N -1.647 114.174 115.700 0.200 0.000 2.387 54 S HA -0.251 4.219 4.470 -0.000 0.000 0.230 54 S C 1.947 176.575 174.600 0.048 0.000 1.035 54 S CA 1.375 59.654 58.200 0.131 0.000 1.014 54 S CB -1.572 61.742 63.200 0.190 0.000 0.836 54 S HN 0.027 nan 8.310 nan 0.000 0.466 55 F N 2.444 122.336 119.950 -0.097 0.000 2.206 55 F HA 0.126 4.653 4.527 -0.000 0.000 0.298 55 F C 2.326 178.056 175.800 -0.116 0.000 1.090 55 F CA 1.530 59.333 58.000 -0.329 0.000 1.323 55 F CB -0.498 38.258 39.000 -0.407 0.000 1.028 55 F HN 0.283 nan 8.300 nan 0.000 0.492 56 E N -0.270 119.918 120.200 -0.022 0.000 2.118 56 E HA -0.287 4.063 4.350 -0.000 0.000 0.195 56 E C 1.988 178.534 176.600 -0.090 0.000 0.992 56 E CA 1.491 57.850 56.400 -0.069 0.000 0.804 56 E CB -0.237 29.486 29.700 0.038 0.000 0.741 56 E HN 0.397 nan 8.360 nan 0.000 0.458 57 E N 1.128 121.279 120.200 -0.082 0.000 2.028 57 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 57 E C 1.907 178.411 176.600 -0.161 0.000 0.988 57 E CA 1.396 57.744 56.400 -0.086 0.000 0.799 57 E CB -0.284 29.385 29.700 -0.051 0.000 0.755 57 E HN 0.191 nan 8.360 nan 0.000 0.447 58 A N -0.292 122.389 122.820 -0.231 0.000 2.024 58 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 58 A C 2.148 179.504 177.584 -0.380 0.000 1.164 58 A CA 1.421 53.285 52.037 -0.290 0.000 0.643 58 A CB -0.870 17.936 19.000 -0.324 0.000 0.806 58 A HN 0.449 nan 8.150 nan 0.000 0.451 59 F N 0.195 119.762 119.950 -0.639 0.000 2.074 59 F HA -0.039 4.487 4.527 -0.000 0.000 0.293 59 F C 2.438 178.019 175.800 -0.365 0.000 1.116 59 F CA 1.594 59.214 58.000 -0.634 0.000 1.212 59 F CB -0.322 38.211 39.000 -0.780 0.000 0.998 59 F HN 0.065 nan 8.300 nan 0.000 0.471 60 R N 0.490 120.865 120.500 -0.208 0.000 2.103 60 R HA -0.238 4.102 4.340 -0.000 0.000 0.242 60 R C 2.369 178.514 176.300 -0.258 0.000 1.142 60 R CA 1.909 57.888 56.100 -0.202 0.000 0.960 60 R CB -0.557 29.701 30.300 -0.068 0.000 0.858 60 R HN 0.305 nan 8.270 nan 0.000 0.439 61 K N 0.361 120.625 120.400 -0.227 0.000 2.020 61 K HA -0.175 4.145 4.320 -0.000 0.000 0.212 61 K C 2.030 178.488 176.600 -0.237 0.000 1.050 61 K CA 1.374 57.544 56.287 -0.194 0.000 0.929 61 K CB 0.030 32.431 32.500 -0.165 0.000 0.714 61 K HN -0.077 nan 8.250 nan 0.000 0.443 62 R N -0.325 119.980 120.500 -0.325 0.000 2.299 62 R HA 0.086 4.426 4.340 -0.000 0.000 0.197 62 R C 1.340 177.410 176.300 -0.383 0.000 0.971 62 R CA 0.849 56.752 56.100 -0.327 0.000 1.030 62 R CB 0.069 30.167 30.300 -0.337 0.000 0.932 62 R HN 0.338 nan 8.270 nan 0.000 0.477 63 A N -0.656 121.866 122.820 -0.495 0.000 2.303 63 A HA 0.301 4.621 4.320 -0.000 0.000 0.217 63 A C 1.946 179.376 177.584 -0.257 0.000 1.205 63 A CA 0.631 52.391 52.037 -0.462 0.000 0.875 63 A CB 0.085 18.634 19.000 -0.752 0.000 0.910 63 A HN 0.181 nan 8.150 nan 0.000 0.501 64 A N 0.098 122.790 122.820 -0.214 0.000 1.972 64 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 64 A C 1.690 179.214 177.584 -0.100 0.000 1.169 64 A CA 1.909 53.867 52.037 -0.133 0.000 0.635 64 A CB -0.206 18.726 19.000 -0.115 0.000 0.810 64 A HN 0.364 nan 8.150 nan 0.000 0.446 65 E N -0.534 119.603 120.200 -0.105 0.000 2.419 65 E HA 0.188 4.537 4.350 -0.000 0.000 0.190 65 E C -0.343 176.217 176.600 -0.065 0.000 1.040 65 E CA -0.186 56.170 56.400 -0.074 0.000 0.900 65 E CB -0.060 29.599 29.700 -0.068 0.000 1.054 65 E HN 0.404 nan 8.360 nan 0.000 0.462 66 I N 0.568 121.091 120.570 -0.077 0.000 2.385 66 I HA 0.267 4.437 4.170 -0.000 0.000 0.294 66 I C 0.208 176.307 176.117 -0.029 0.000 0.988 66 I CA -0.211 61.057 61.300 -0.053 0.000 1.265 66 I CB 1.376 39.335 38.000 -0.068 0.000 1.388 66 I HN -0.129 nan 8.210 nan 0.000 0.480 67 T N 7.170 121.718 114.554 -0.011 0.000 2.991 67 T HA 0.598 4.948 4.350 -0.000 0.000 0.303 67 T C -2.273 172.433 174.700 0.011 0.000 1.015 67 T CA -0.942 61.157 62.100 -0.001 0.000 1.007 67 T CB 1.325 70.190 68.868 -0.005 0.000 1.034 67 T HN 0.552 nan 8.240 nan 0.000 0.446 68 P HA 0.372 nan 4.420 nan 0.000 0.272 68 P C -0.351 176.967 177.300 0.030 0.000 1.230 68 P CA -0.483 62.630 63.100 0.022 0.000 0.788 68 P CB 0.709 32.425 31.700 0.027 0.000 0.949 69 S N 2.573 118.290 115.700 0.028 0.000 2.516 69 S HA 0.206 4.676 4.470 -0.000 0.000 0.282 69 S C -1.559 173.091 174.600 0.083 0.000 1.286 69 S CA -0.600 57.621 58.200 0.035 0.000 1.066 69 S CB -0.233 62.982 63.200 0.025 0.000 0.884 69 S HN 0.438 nan 8.310 nan 0.000 0.491 70 P HA 0.366 nan 4.420 nan 0.000 0.278 70 P C -0.931 176.553 177.300 0.307 0.000 1.266 70 P CA -0.770 62.480 63.100 0.250 0.000 0.807 70 P CB 0.705 32.638 31.700 0.389 0.000 1.094 71 R N 0.047 120.754 120.500 0.346 0.000 2.803 71 R HA 0.768 5.108 4.340 -0.000 0.000 0.276 71 R C -1.210 175.245 176.300 0.257 0.000 0.978 71 R CA -1.193 55.075 56.100 0.279 0.000 0.939 71 R CB 0.925 31.319 30.300 0.157 0.000 1.179 71 R HN 0.291 nan 8.270 nan 0.000 0.472 72 L N 3.010 124.263 121.223 0.051 0.000 2.345 72 L HA 0.421 4.761 4.340 -0.000 0.000 0.274 72 L C -1.549 175.332 176.870 0.017 0.000 0.999 72 L CA -0.537 54.189 54.840 -0.189 0.000 0.849 72 L CB 1.359 42.942 42.059 -0.792 0.000 1.220 72 L HN 0.629 nan 8.230 nan 0.000 0.422 73 L N 6.108 127.411 121.223 0.133 0.000 2.275 73 L HA 0.536 4.876 4.340 -0.000 0.000 0.288 73 L C -0.473 176.611 176.870 0.357 0.000 1.046 73 L CA -0.430 54.576 54.840 0.276 0.000 0.805 73 L CB 1.397 43.638 42.059 0.303 0.000 1.193 73 L HN 0.509 nan 8.230 nan 0.000 0.426 74 I N 3.020 123.786 120.570 0.326 0.000 2.378 74 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 74 I C -0.990 175.130 176.117 0.006 0.000 0.992 74 I CA -0.571 60.838 61.300 0.182 0.000 1.154 74 I CB 1.550 39.631 38.000 0.134 0.000 1.315 74 I HN 0.465 nan 8.210 nan 0.000 0.448 75 Y N 6.458 126.562 120.300 -0.326 0.000 2.717 75 Y HA 0.373 4.923 4.550 -0.000 0.000 0.329 75 Y C -0.337 175.354 175.900 -0.349 0.000 1.017 75 Y CA -0.592 57.110 58.100 -0.664 0.000 1.275 75 Y CB 0.409 38.335 38.460 -0.890 0.000 1.109 75 Y HN 0.489 nan 8.280 nan 0.000 0.511 76 N N 4.152 122.588 118.700 -0.440 0.000 2.500 76 N HA 0.380 5.120 4.740 -0.000 0.000 0.236 76 N C -0.447 174.829 175.510 -0.389 0.000 1.022 76 N CA -0.108 52.776 53.050 -0.276 0.000 0.935 76 N CB 0.456 38.847 38.487 -0.158 0.000 1.147 76 N HN 0.692 nan 8.380 nan 0.000 0.512 77 R N 2.903 123.233 120.500 -0.284 0.000 2.294 77 R HA 0.524 4.864 4.340 -0.000 0.000 0.319 77 R C -2.608 173.627 176.300 -0.108 0.000 0.984 77 R CA -1.831 54.130 56.100 -0.231 0.000 0.861 77 R CB -0.339 29.925 30.300 -0.059 0.000 1.104 77 R HN 0.374 nan 8.270 nan 0.000 0.451 78 P HA -0.042 nan 4.420 nan 0.000 0.264 78 P C -1.666 175.613 177.300 -0.035 0.000 1.173 78 P CA -0.712 62.353 63.100 -0.057 0.000 0.761 78 P CB 0.706 32.375 31.700 -0.050 0.000 0.794 79 P HA -0.163 nan 4.420 nan 0.000 0.225 79 P C 0.926 178.220 177.300 -0.010 0.000 1.141 79 P CA 1.724 64.815 63.100 -0.015 0.000 0.774 79 P CB -0.227 31.467 31.700 -0.010 0.000 0.760 80 G N -0.883 107.910 108.800 -0.012 0.000 3.324 80 G HA2 0.062 4.022 3.960 -0.000 0.000 0.251 80 G HA3 0.062 4.022 3.960 -0.000 0.000 0.251 80 G C 1.055 175.951 174.900 -0.006 0.000 1.072 80 G CA -0.090 45.006 45.100 -0.008 0.000 0.787 80 G HN 0.235 nan 8.290 nan 0.000 0.537 81 E N -0.440 119.755 120.200 -0.008 0.000 2.485 81 E HA 0.093 4.443 4.350 -0.000 0.000 0.213 81 E C 0.311 176.921 176.600 0.017 0.000 0.923 81 E CA -0.083 56.316 56.400 -0.001 0.000 1.054 81 E CB 1.505 31.196 29.700 -0.015 0.000 1.077 81 E HN 0.126 nan 8.360 nan 0.000 0.509 82 V N 1.808 121.732 119.914 0.016 0.000 2.267 82 V HA 0.225 4.345 4.120 -0.000 0.000 0.254 82 V C -0.448 175.654 176.094 0.012 0.000 1.144 82 V CA 0.045 62.364 62.300 0.032 0.000 0.992 82 V CB 0.481 32.325 31.823 0.035 0.000 1.199 82 V HN 0.021 nan 8.190 nan 0.000 0.493 83 S N 4.825 120.532 115.700 0.012 0.000 2.718 83 S HA 0.491 4.961 4.470 -0.000 0.000 0.300 83 S C 0.021 174.622 174.600 0.001 0.000 1.117 83 S CA -0.807 57.395 58.200 0.004 0.000 1.002 83 S CB 1.474 64.677 63.200 0.005 0.000 1.092 83 S HN 0.768 nan 8.310 nan 0.000 0.542 84 K N 2.348 122.746 120.400 -0.004 0.000 2.319 84 K HA 0.308 4.628 4.320 -0.000 0.000 0.237 84 K C -0.583 176.021 176.600 0.006 0.000 1.113 84 K CA -0.171 56.115 56.287 -0.002 0.000 1.072 84 K CB -0.264 32.224 32.500 -0.020 0.000 1.734 84 K HN 0.661 nan 8.250 nan 0.000 0.429 85 S N 0.569 116.280 115.700 0.018 0.000 2.851 85 S HA 0.415 4.885 4.470 -0.000 0.000 0.313 85 S C 0.792 175.415 174.600 0.038 0.000 1.163 85 S CA -0.965 57.249 58.200 0.024 0.000 0.850 85 S CB 1.326 64.534 63.200 0.014 0.000 1.245 85 S HN 0.445 nan 8.310 nan 0.000 0.558 86 R N -0.163 120.356 120.500 0.032 0.000 2.093 86 R HA 0.046 4.386 4.340 -0.000 0.000 0.224 86 R C 2.348 178.654 176.300 0.010 0.000 1.101 86 R CA 1.229 57.346 56.100 0.028 0.000 0.979 86 R CB -0.378 29.936 30.300 0.023 0.000 0.877 86 R HN 0.673 nan 8.270 nan 0.000 0.441 87 Q N 0.020 119.828 119.800 0.012 0.000 2.049 87 Q HA -0.062 4.278 4.340 -0.000 0.000 0.198 87 Q C 1.685 177.694 176.000 0.014 0.000 0.971 87 Q CA 1.994 57.804 55.803 0.013 0.000 0.833 87 Q CB -0.138 28.610 28.738 0.016 0.000 0.896 87 Q HN 0.119 nan 8.270 nan 0.000 0.434 88 T N 0.460 115.022 114.554 0.013 0.000 2.867 88 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 88 T C 1.538 176.219 174.700 -0.032 0.000 1.057 88 T CA 1.384 63.490 62.100 0.010 0.000 1.136 88 T CB -0.141 68.735 68.868 0.012 0.000 0.874 88 T HN 0.324 nan 8.240 nan 0.000 0.466 89 K N 1.102 121.481 120.400 -0.035 0.000 2.031 89 K HA 0.052 4.372 4.320 -0.000 0.000 0.205 89 K C 2.536 179.087 176.600 -0.081 0.000 1.049 89 K CA 1.077 57.316 56.287 -0.080 0.000 0.939 89 K CB -0.304 32.150 32.500 -0.076 0.000 0.717 89 K HN 0.236 nan 8.250 nan 0.000 0.438 90 A N 1.635 124.428 122.820 -0.045 0.000 1.908 90 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 90 A C 1.666 179.257 177.584 0.013 0.000 1.181 90 A CA 2.094 54.117 52.037 -0.024 0.000 0.627 90 A CB -0.668 18.326 19.000 -0.009 0.000 0.818 90 A HN 0.417 nan 8.150 nan 0.000 0.445 91 D N 0.136 120.553 120.400 0.029 0.000 2.097 91 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 91 D C 1.899 178.261 176.300 0.104 0.000 0.989 91 D CA 1.345 55.401 54.000 0.094 0.000 0.827 91 D CB -0.400 40.474 40.800 0.124 0.000 0.966 91 D HN 0.542 nan 8.370 nan 0.000 0.456 92 I N 1.106 121.615 120.570 -0.102 0.000 2.179 92 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 92 I C 2.235 178.346 176.117 -0.010 0.000 1.088 92 I CA 1.169 62.269 61.300 -0.334 0.000 1.357 92 I CB -0.362 37.307 38.000 -0.552 0.000 1.051 92 I HN 0.014 nan 8.210 nan 0.000 0.409 93 E N 0.819 121.017 120.200 -0.003 0.000 2.110 93 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 93 E C 1.679 178.375 176.600 0.159 0.000 0.988 93 E CA 1.301 57.759 56.400 0.097 0.000 0.804 93 E CB -0.128 29.607 29.700 0.059 0.000 0.745 93 E HN 0.488 nan 8.360 nan 0.000 0.458 94 D N -0.115 120.366 120.400 0.136 0.000 2.178 94 D HA -0.139 4.501 4.640 -0.000 0.000 0.202 94 D C 1.516 177.928 176.300 0.187 0.000 0.974 94 D CA 0.628 54.709 54.000 0.135 0.000 0.841 94 D CB -0.257 40.612 40.800 0.116 0.000 0.953 94 D HN 0.294 nan 8.370 nan 0.000 0.478 95 W N 1.051 122.393 121.300 0.070 0.000 2.418 95 W HA -0.027 4.633 4.660 -0.000 0.000 0.292 95 W C 2.224 178.787 176.519 0.074 0.000 1.213 95 W CA 0.896 58.305 57.345 0.107 0.000 1.283 95 W CB -0.174 29.431 29.460 0.242 0.000 1.119 95 W HN -0.182 nan 8.180 nan 0.000 0.542 96 M N 0.076 119.771 119.600 0.157 0.000 2.099 96 M HA -0.188 4.292 4.480 -0.000 0.000 0.262 96 M C 2.120 178.383 176.300 -0.061 0.000 1.067 96 M CA 1.669 56.920 55.300 -0.082 0.000 1.124 96 M CB -0.750 31.803 32.600 -0.077 0.000 1.353 96 M HN -0.010 nan 8.290 nan 0.000 0.410 97 L N -0.877 120.405 121.223 0.098 0.000 2.191 97 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 97 L C 2.274 179.127 176.870 -0.029 0.000 1.103 97 L CA 0.740 55.630 54.840 0.083 0.000 0.769 97 L CB -0.543 41.562 42.059 0.077 0.000 0.908 97 L HN 0.241 nan 8.230 nan 0.000 0.438 98 S N -1.583 114.063 115.700 -0.091 0.000 2.461 98 S HA -0.019 4.450 4.470 -0.000 0.000 0.228 98 S C 0.900 175.376 174.600 -0.207 0.000 1.005 98 S CA 0.125 58.247 58.200 -0.129 0.000 0.942 98 S CB -0.054 63.082 63.200 -0.107 0.000 0.776 98 S HN 0.318 nan 8.310 nan 0.000 0.514 99 Q N 1.914 121.518 119.800 -0.327 0.000 2.539 99 Q HA 0.087 4.427 4.340 -0.000 0.000 0.268 99 Q C -0.015 175.887 176.000 -0.164 0.000 1.109 99 Q CA 0.651 56.261 55.803 -0.323 0.000 0.968 99 Q CB 0.027 28.538 28.738 -0.380 0.000 1.309 99 Q HN 0.425 nan 8.270 nan 0.000 0.497 100 N N 1.347 119.972 118.700 -0.124 0.000 2.531 100 N HA 0.323 5.063 4.740 -0.000 0.000 0.268 100 N C -2.354 173.129 175.510 -0.045 0.000 1.023 100 N CA -1.168 51.841 53.050 -0.068 0.000 0.896 100 N CB 1.185 39.641 38.487 -0.051 0.000 1.233 100 N HN 0.307 nan 8.380 nan 0.000 0.512 101 P HA 0.361 nan 4.420 nan 0.000 0.276 101 P C -2.825 174.449 177.300 -0.043 0.000 1.252 101 P CA -1.088 61.994 63.100 -0.029 0.000 0.802 101 P CB 0.359 32.053 31.700 -0.011 0.000 1.035 102 P HA -0.009 nan 4.420 nan 0.000 0.269 102 P C -0.191 177.114 177.300 0.008 0.000 1.211 102 P CA 0.022 63.106 63.100 -0.025 0.000 0.781 102 P CB 0.221 31.918 31.700 -0.005 0.000 0.877 103 C N 2.419 121.743 119.300 0.040 0.000 2.637 103 C HA 0.528 4.988 4.460 -0.000 0.000 0.418 103 C C 1.366 176.489 174.990 0.222 0.000 1.319 103 C CA 0.364 59.428 59.018 0.076 0.000 1.949 103 C CB -0.374 27.344 27.740 -0.037 0.000 2.639 103 C HN 0.682 nan 8.230 nan 0.000 0.594 104 G N 1.847 110.741 108.800 0.157 0.000 2.938 104 G HA2 0.408 4.368 3.960 -0.000 0.000 0.258 104 G HA3 0.408 4.368 3.960 -0.000 0.000 0.258 104 G C 0.468 175.475 174.900 0.179 0.000 1.356 104 G CA -0.649 44.541 45.100 0.150 0.000 1.052 104 G HN 0.715 nan 8.290 nan 0.000 0.550 105 R N -0.101 120.463 120.500 0.107 0.000 2.328 105 R HA -0.012 4.328 4.340 -0.000 0.000 0.207 105 R C 1.131 177.487 176.300 0.093 0.000 1.056 105 R CA 1.175 57.340 56.100 0.108 0.000 1.016 105 R CB 0.168 30.505 30.300 0.062 0.000 0.872 105 R HN 0.640 nan 8.270 nan 0.000 0.471 106 D N -0.717 119.719 120.400 0.060 0.000 2.349 106 D HA -0.030 4.610 4.640 -0.000 0.000 0.214 106 D C -0.085 176.201 176.300 -0.023 0.000 1.063 106 D CA 0.017 54.031 54.000 0.022 0.000 0.847 106 D CB 0.049 40.852 40.800 0.005 0.000 0.933 106 D HN -0.223 nan 8.370 nan 0.000 0.513 107 T N 0.755 115.312 114.554 0.005 0.000 2.934 107 T HA 0.185 4.535 4.350 -0.000 0.000 0.306 107 T C 0.098 174.775 174.700 -0.038 0.000 1.042 107 T CA -0.057 62.016 62.100 -0.046 0.000 1.145 107 T CB 1.737 70.587 68.868 -0.031 0.000 0.982 107 T HN -0.095 nan 8.240 nan 0.000 0.544 108 V N 5.016 124.860 119.914 -0.117 0.000 2.350 108 V HA 0.275 4.395 4.120 -0.000 0.000 0.285 108 V C 0.104 176.275 176.094 0.128 0.000 1.014 108 V CA -0.750 61.553 62.300 0.004 0.000 0.831 108 V CB 1.492 33.267 31.823 -0.081 0.000 1.000 108 V HN 0.701 nan 8.190 nan 0.000 0.433 109 V N 6.726 126.750 119.914 0.184 0.000 2.465 109 V HA 0.447 4.566 4.120 -0.000 0.000 0.279 109 V C 0.061 176.314 176.094 0.264 0.000 1.045 109 V CA -0.327 62.089 62.300 0.193 0.000 0.938 109 V CB 1.548 33.452 31.823 0.135 0.000 0.986 109 V HN 0.652 nan 8.190 nan 0.000 0.467 110 I N 4.064 124.769 120.570 0.225 0.000 2.330 110 I HA 0.534 4.704 4.170 -0.000 0.000 0.289 110 I C 0.512 176.708 176.117 0.130 0.000 1.001 110 I CA -0.443 60.982 61.300 0.208 0.000 1.193 110 I CB 1.519 39.645 38.000 0.210 0.000 1.345 110 I HN 0.660 nan 8.210 nan 0.000 0.461 111 A N 7.527 130.426 122.820 0.132 0.000 2.391 111 A HA 0.479 4.798 4.320 -0.000 0.000 0.316 111 A C -0.542 177.002 177.584 -0.066 0.000 1.381 111 A CA -0.291 51.782 52.037 0.060 0.000 0.998 111 A CB 0.039 19.122 19.000 0.139 0.000 1.147 111 A HN 0.638 nan 8.150 nan 0.000 0.545 112 L N 3.784 124.922 121.223 -0.142 0.000 2.321 112 L HA 0.722 5.062 4.340 -0.000 0.000 0.272 112 L C 0.313 176.988 176.870 -0.325 0.000 1.050 112 L CA 0.970 55.609 54.840 -0.334 0.000 0.893 112 L CB 0.348 42.175 42.059 -0.386 0.000 1.272 112 L HN 0.896 nan 8.230 nan 0.000 0.435 113 G N 1.672 110.264 108.800 -0.347 0.000 2.317 113 G HA2 0.421 4.381 3.960 -0.000 0.000 0.293 113 G HA3 0.421 4.381 3.960 -0.000 0.000 0.293 113 G C -0.456 174.301 174.900 -0.238 0.000 1.287 113 G CA -0.249 44.681 45.100 -0.282 0.000 0.850 113 G HN 0.717 nan 8.290 nan 0.000 0.515 114 G N -0.974 107.725 108.800 -0.168 0.000 2.735 114 G HA2 0.489 4.449 3.960 -0.000 0.000 0.192 114 G HA3 0.489 4.449 3.960 -0.000 0.000 0.192 114 G C 1.496 176.342 174.900 -0.090 0.000 1.547 114 G CA 0.797 45.820 45.100 -0.128 0.000 1.080 114 G HN 1.641 nan 8.290 nan 0.000 0.569 115 G N -1.255 107.504 108.800 -0.069 0.000 2.422 115 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.218 115 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.218 115 G C 1.668 176.535 174.900 -0.056 0.000 1.140 115 G CA 1.266 46.330 45.100 -0.060 0.000 0.775 115 G HN 0.362 nan 8.290 nan 0.000 0.545 116 V N 1.176 121.058 119.914 -0.053 0.000 2.237 116 V HA -0.140 3.980 4.120 -0.000 0.000 0.245 116 V C 2.735 178.807 176.094 -0.037 0.000 1.046 116 V CA 1.580 63.854 62.300 -0.043 0.000 1.007 116 V CB -0.409 31.393 31.823 -0.035 0.000 0.638 116 V HN 0.363 nan 8.190 nan 0.000 0.445 117 I N 0.454 120.997 120.570 -0.045 0.000 2.394 117 I HA -0.142 4.028 4.170 -0.000 0.000 0.251 117 I C 2.436 178.537 176.117 -0.026 0.000 1.136 117 I CA 1.437 62.711 61.300 -0.044 0.000 1.425 117 I CB -0.705 37.255 38.000 -0.066 0.000 1.079 117 I HN 0.425 nan 8.210 nan 0.000 0.425 118 G N 0.341 109.128 108.800 -0.022 0.000 2.404 118 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.214 118 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.214 118 G C 1.253 176.180 174.900 0.044 0.000 1.189 118 G CA 0.643 45.758 45.100 0.025 0.000 0.789 118 G HN 0.236 nan 8.290 nan 0.000 0.533 119 D N 0.110 120.515 120.400 0.007 0.000 2.123 119 D HA -0.101 4.539 4.640 -0.000 0.000 0.196 119 D C 2.381 178.693 176.300 0.020 0.000 0.992 119 D CA 0.635 54.634 54.000 -0.001 0.000 0.833 119 D CB -0.318 40.457 40.800 -0.042 0.000 0.954 119 D HN 0.224 nan 8.370 nan 0.000 0.455 120 L N 0.701 121.932 121.223 0.013 0.000 1.988 120 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 120 L C 2.235 179.102 176.870 -0.006 0.000 1.071 120 L CA 1.878 56.733 54.840 0.026 0.000 0.744 120 L CB -1.110 40.941 42.059 -0.013 0.000 0.893 120 L HN -0.043 nan 8.230 nan 0.000 0.433 121 T N -0.297 114.234 114.554 -0.039 0.000 2.665 121 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 121 T C 1.679 176.281 174.700 -0.163 0.000 1.035 121 T CA 1.476 63.532 62.100 -0.073 0.000 1.151 121 T CB -1.098 67.767 68.868 -0.004 0.000 0.862 121 T HN 0.620 nan 8.240 nan 0.000 0.438 122 G N 0.386 109.081 108.800 -0.175 0.000 2.432 122 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 122 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 122 G C 1.336 176.069 174.900 -0.278 0.000 1.135 122 G CA 0.323 45.086 45.100 -0.563 0.000 0.767 122 G HN 0.430 nan 8.290 nan 0.000 0.550 123 F N 1.353 121.153 119.950 -0.249 0.000 2.163 123 F HA 0.043 4.570 4.527 -0.000 0.000 0.297 123 F C 2.640 178.298 175.800 -0.237 0.000 1.094 123 F CA 0.393 58.269 58.000 -0.206 0.000 1.290 123 F CB -0.571 38.350 39.000 -0.133 0.000 1.017 123 F HN 0.011 nan 8.300 nan 0.000 0.483 124 V N 0.677 120.461 119.914 -0.217 0.000 2.332 124 V HA -0.324 3.795 4.120 -0.000 0.000 0.248 124 V C 2.789 178.727 176.094 -0.260 0.000 1.055 124 V CA 1.899 64.023 62.300 -0.294 0.000 1.038 124 V CB -1.610 30.083 31.823 -0.216 0.000 0.651 124 V HN 0.426 nan 8.190 nan 0.000 0.450 125 A N 0.493 123.148 122.820 -0.274 0.000 1.933 125 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 125 A C 2.552 179.867 177.584 -0.448 0.000 1.175 125 A CA 2.219 54.115 52.037 -0.234 0.000 0.628 125 A CB -0.731 18.124 19.000 -0.241 0.000 0.814 125 A HN 0.702 nan 8.150 nan 0.000 0.444 126 S N -0.386 114.871 115.700 -0.739 0.000 2.402 126 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 126 S C 1.683 175.743 174.600 -0.901 0.000 1.021 126 S CA 1.968 59.347 58.200 -1.367 0.000 0.974 126 S CB -0.899 61.901 63.200 -0.667 0.000 0.800 126 S HN 0.821 nan 8.310 nan 0.000 0.484 127 T N -3.452 110.780 114.554 -0.536 0.000 3.044 127 T HA 0.262 4.612 4.350 -0.000 0.000 0.260 127 T C 0.187 174.723 174.700 -0.272 0.000 1.019 127 T CA -0.583 61.279 62.100 -0.397 0.000 0.921 127 T CB -0.632 67.984 68.868 -0.420 0.000 1.053 127 T HN 0.338 nan 8.240 nan 0.000 0.533 128 Y N 3.256 123.365 120.300 -0.318 0.000 2.650 128 Y HA 0.339 4.889 4.550 -0.000 0.000 0.342 128 Y C 1.081 176.887 175.900 -0.156 0.000 1.110 128 Y CA -0.675 57.301 58.100 -0.206 0.000 1.438 128 Y CB -0.391 37.975 38.460 -0.157 0.000 1.181 128 Y HN 0.259 nan 8.280 nan 0.000 0.526 129 M N 5.439 124.702 119.600 -0.562 0.000 2.612 129 M HA -0.463 4.017 4.480 -0.000 0.000 0.194 129 M C 0.593 176.770 176.300 -0.205 0.000 0.530 129 M CA 1.404 56.471 55.300 -0.389 0.000 0.548 129 M CB -0.891 31.475 32.600 -0.391 0.000 2.013 129 M HN 0.893 nan 8.290 nan 0.000 0.711 130 R N -2.778 117.595 120.500 -0.211 0.000 3.862 130 R HA -0.085 4.255 4.340 -0.000 0.000 0.398 130 R C 0.323 176.494 176.300 -0.216 0.000 1.110 130 R CA 0.632 56.620 56.100 -0.187 0.000 1.010 130 R CB -2.367 27.865 30.300 -0.115 0.000 1.613 130 R HN 1.220 nan 8.270 nan 0.000 0.530 131 G N -0.502 108.167 108.800 -0.219 0.000 3.162 131 G HA2 0.261 4.221 3.960 -0.000 0.000 0.599 131 G HA3 0.261 4.221 3.960 -0.000 0.000 0.599 131 G C -0.589 174.409 174.900 0.163 0.000 1.335 131 G CA -0.459 44.519 45.100 -0.205 0.000 1.091 131 G HN 0.763 nan 8.290 nan 0.000 0.570 132 V N -0.153 119.920 119.914 0.265 0.000 3.102 132 V HA 0.898 5.018 4.120 -0.000 0.000 0.312 132 V C 0.479 176.859 176.094 0.477 0.000 1.135 132 V CA -1.675 60.816 62.300 0.318 0.000 1.022 132 V CB 1.800 33.761 31.823 0.229 0.000 1.056 132 V HN 0.955 nan 8.190 nan 0.000 0.436 133 R N 1.176 121.878 120.500 0.337 0.000 2.679 133 R HA 0.585 4.925 4.340 -0.000 0.000 0.269 133 R C -0.961 175.583 176.300 0.406 0.000 1.076 133 R CA 0.073 56.368 56.100 0.325 0.000 1.160 133 R CB 0.726 31.127 30.300 0.170 0.000 1.054 133 R HN 0.974 nan 8.270 nan 0.000 0.507 134 Y N -1.814 118.578 120.300 0.154 0.000 2.624 134 Y HA 0.541 5.091 4.550 -0.000 0.000 0.334 134 Y C -1.553 174.412 175.900 0.108 0.000 1.155 134 Y CA -1.427 56.761 58.100 0.145 0.000 1.046 134 Y CB 0.745 39.310 38.460 0.175 0.000 1.316 134 Y HN 0.338 nan 8.280 nan 0.000 0.457 135 V N 0.035 119.935 119.914 -0.022 0.000 3.001 135 V HA 0.691 4.811 4.120 -0.000 0.000 0.314 135 V C -1.199 174.849 176.094 -0.076 0.000 1.099 135 V CA -0.977 61.233 62.300 -0.151 0.000 0.989 135 V CB 2.097 33.985 31.823 0.108 0.000 1.040 135 V HN 0.878 nan 8.190 nan 0.000 0.434 136 Q N 1.469 121.187 119.800 -0.137 0.000 2.307 136 Q HA 0.617 4.957 4.340 -0.000 0.000 0.262 136 Q C -1.117 174.891 176.000 0.014 0.000 0.961 136 Q CA -0.480 55.291 55.803 -0.052 0.000 0.882 136 Q CB 2.364 31.044 28.738 -0.096 0.000 1.264 136 Q HN 0.768 nan 8.270 nan 0.000 0.446 137 V N 4.626 124.527 119.914 -0.021 0.000 2.271 137 V HA 0.195 4.315 4.120 -0.000 0.000 0.259 137 V C -2.169 173.753 176.094 -0.286 0.000 1.030 137 V CA -1.496 60.764 62.300 -0.068 0.000 0.957 137 V CB 0.903 32.624 31.823 -0.169 0.000 1.186 137 V HN 0.557 nan 8.190 nan 0.000 0.471 138 P HA 0.053 nan 4.420 nan 0.000 0.261 138 P C 0.877 177.938 177.300 -0.399 0.000 1.203 138 P CA 0.468 63.425 63.100 -0.237 0.000 0.767 138 P CB 0.974 32.602 31.700 -0.120 0.000 0.785 139 T N -0.711 113.501 114.554 -0.570 0.000 3.069 139 T HA 0.097 4.447 4.350 -0.000 0.000 0.252 139 T C 0.797 175.322 174.700 -0.292 0.000 1.053 139 T CA 0.137 61.776 62.100 -0.768 0.000 0.964 139 T CB -0.395 67.859 68.868 -1.024 0.000 1.005 139 T HN 0.502 nan 8.240 nan 0.000 0.532 140 T N -0.794 113.642 114.554 -0.196 0.000 2.940 140 T HA 0.618 4.968 4.350 -0.000 0.000 0.288 140 T C 0.816 175.442 174.700 -0.123 0.000 1.045 140 T CA -0.957 61.077 62.100 -0.111 0.000 1.018 140 T CB 1.653 70.465 68.868 -0.094 0.000 1.151 140 T HN -0.046 nan 8.240 nan 0.000 0.529 141 L N 1.135 122.257 121.223 -0.169 0.000 2.109 141 L HA 0.267 4.607 4.340 -0.000 0.000 0.207 141 L C 2.218 178.965 176.870 -0.206 0.000 1.086 141 L CA 1.394 56.067 54.840 -0.278 0.000 0.760 141 L CB -1.111 40.593 42.059 -0.591 0.000 0.910 141 L HN 0.843 nan 8.230 nan 0.000 0.437 142 L N -0.724 120.408 121.223 -0.152 0.000 2.083 142 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 142 L C 2.352 179.184 176.870 -0.065 0.000 1.083 142 L CA 1.511 56.299 54.840 -0.087 0.000 0.752 142 L CB -0.354 41.685 42.059 -0.034 0.000 0.899 142 L HN 0.313 nan 8.230 nan 0.000 0.433 143 A N -0.683 122.090 122.820 -0.080 0.000 1.970 143 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 143 A C 2.179 179.718 177.584 -0.074 0.000 1.170 143 A CA 1.291 53.283 52.037 -0.074 0.000 0.645 143 A CB -0.375 18.566 19.000 -0.098 0.000 0.816 143 A HN 0.497 nan 8.150 nan 0.000 0.447 144 M N -0.267 119.280 119.600 -0.088 0.000 2.254 144 M HA -0.077 4.403 4.480 -0.000 0.000 0.265 144 M C 1.795 178.056 176.300 -0.064 0.000 1.066 144 M CA 1.580 56.837 55.300 -0.072 0.000 1.123 144 M CB -0.022 32.533 32.600 -0.075 0.000 1.388 144 M HN 0.416 nan 8.290 nan 0.000 0.425 145 V N -3.932 115.937 119.914 -0.075 0.000 3.621 145 V HA 0.153 4.273 4.120 -0.000 0.000 0.285 145 V C 0.398 176.475 176.094 -0.028 0.000 1.346 145 V CA 1.003 63.268 62.300 -0.058 0.000 1.104 145 V CB 0.016 31.787 31.823 -0.087 0.000 0.913 145 V HN 0.323 nan 8.190 nan 0.000 0.432 146 D N 0.706 121.091 120.400 -0.025 0.000 2.662 146 D HA 0.033 4.673 4.640 -0.000 0.000 0.132 146 D C 2.041 178.338 176.300 -0.005 0.000 1.465 146 D CA 1.154 55.154 54.000 -0.000 0.000 1.524 146 D CB 0.089 40.906 40.800 0.029 0.000 1.871 146 D HN 0.239 nan 8.370 nan 0.000 0.213 147 S N 0.057 115.755 115.700 -0.003 0.000 2.402 147 S HA -0.211 4.259 4.470 -0.000 0.000 0.233 147 S C 2.011 176.606 174.600 -0.010 0.000 1.030 147 S CA 2.134 60.329 58.200 -0.009 0.000 1.003 147 S CB -0.914 62.273 63.200 -0.021 0.000 0.813 147 S HN 0.372 nan 8.310 nan 0.000 0.477 148 S N 0.990 116.676 115.700 -0.024 0.000 2.489 148 S HA 0.240 4.710 4.470 -0.000 0.000 0.228 148 S C 0.703 175.282 174.600 -0.035 0.000 0.995 148 S CA -0.277 57.907 58.200 -0.027 0.000 0.934 148 S CB -0.546 62.624 63.200 -0.051 0.000 0.771 148 S HN 0.453 nan 8.310 nan 0.000 0.522 149 I N 2.073 122.622 120.570 -0.034 0.000 2.342 149 I HA 0.583 4.753 4.170 -0.000 0.000 0.291 149 I C 1.471 177.569 176.117 -0.031 0.000 1.010 149 I CA 0.613 61.888 61.300 -0.042 0.000 1.308 149 I CB 0.164 38.141 38.000 -0.038 0.000 1.400 149 I HN 0.470 nan 8.210 nan 0.000 0.488 150 G N 4.238 113.016 108.800 -0.037 0.000 2.617 150 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.197 150 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.197 150 G C 0.888 175.785 174.900 -0.005 0.000 1.017 150 G CA -0.007 45.076 45.100 -0.029 0.000 0.713 150 G HN 1.391 nan 8.290 nan 0.000 0.481 151 G N -0.069 108.752 108.800 0.035 0.000 2.176 151 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.253 151 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.253 151 G C 0.195 175.166 174.900 0.118 0.000 0.979 151 G CA 1.095 46.257 45.100 0.102 0.000 0.641 151 G HN 0.865 nan 8.290 nan 0.000 0.530 152 K N 1.951 122.388 120.400 0.062 0.000 2.316 152 K HA 0.487 4.807 4.320 -0.000 0.000 0.289 152 K C 0.432 177.041 176.600 0.015 0.000 1.070 152 K CA 0.645 56.948 56.287 0.026 0.000 0.928 152 K CB 0.691 33.188 32.500 -0.005 0.000 1.039 152 K HN 0.428 nan 8.250 nan 0.000 0.480 153 T N -0.607 113.932 114.554 -0.025 0.000 2.906 153 T HA 0.885 5.235 4.350 -0.000 0.000 0.295 153 T C -0.712 173.812 174.700 -0.293 0.000 1.075 153 T CA -0.933 61.121 62.100 -0.078 0.000 1.005 153 T CB 2.129 71.004 68.868 0.012 0.000 1.136 153 T HN 0.598 nan 8.240 nan 0.000 0.498 154 A N 0.952 123.573 122.820 -0.331 0.000 2.452 154 A HA 0.679 4.999 4.320 -0.000 0.000 0.294 154 A C -1.504 175.929 177.584 -0.251 0.000 1.010 154 A CA -0.788 50.932 52.037 -0.528 0.000 0.613 154 A CB 0.176 18.942 19.000 -0.389 0.000 1.363 154 A HN 1.740 nan 8.150 nan 0.000 0.463 155 I N -2.042 118.408 120.570 -0.200 0.000 3.145 155 I HA 0.790 4.960 4.170 -0.000 0.000 0.313 155 I C -1.325 174.754 176.117 -0.063 0.000 1.122 155 I CA -0.943 60.330 61.300 -0.044 0.000 0.987 155 I CB 2.164 40.219 38.000 0.092 0.000 1.236 155 I HN 0.446 nan 8.210 nan 0.000 0.453 156 D N 1.997 122.375 120.400 -0.036 0.000 2.181 156 D HA 0.467 5.107 4.640 -0.000 0.000 0.248 156 D C -0.361 175.928 176.300 -0.018 0.000 1.020 156 D CA 0.048 54.023 54.000 -0.042 0.000 0.891 156 D CB 2.242 43.019 40.800 -0.038 0.000 1.187 156 D HN 0.808 nan 8.370 nan 0.000 0.443 157 T N -2.408 112.133 114.554 -0.021 0.000 2.924 157 T HA 0.416 4.766 4.350 -0.000 0.000 0.291 157 T C -2.099 172.600 174.700 -0.003 0.000 1.045 157 T CA -2.012 60.085 62.100 -0.006 0.000 1.015 157 T CB 1.966 70.832 68.868 -0.004 0.000 1.103 157 T HN -0.123 nan 8.240 nan 0.000 0.496 158 P HA -0.092 nan 4.420 nan 0.000 0.218 158 P C 1.307 178.619 177.300 0.019 0.000 1.147 158 P CA 1.096 64.201 63.100 0.009 0.000 0.827 158 P CB -0.052 31.654 31.700 0.010 0.000 0.778 159 L N -3.273 117.965 121.223 0.026 0.000 2.162 159 L HA 0.197 4.536 4.340 -0.000 0.000 0.205 159 L C 1.501 178.395 176.870 0.039 0.000 1.086 159 L CA 0.880 55.752 54.840 0.054 0.000 0.778 159 L CB -0.663 41.434 42.059 0.064 0.000 0.928 159 L HN 0.085 nan 8.230 nan 0.000 0.446 160 G N -1.340 107.458 108.800 -0.004 0.000 2.650 160 G HA2 0.337 4.297 3.960 -0.000 0.000 0.310 160 G HA3 0.337 4.297 3.960 -0.000 0.000 0.310 160 G C -1.551 173.303 174.900 -0.076 0.000 1.270 160 G CA -0.580 44.500 45.100 -0.034 0.000 0.810 160 G HN -0.326 nan 8.290 nan 0.000 0.493 161 K N 1.398 121.709 120.400 -0.149 0.000 2.138 161 K HA 0.359 4.679 4.320 -0.000 0.000 0.263 161 K C -0.260 176.183 176.600 -0.261 0.000 0.965 161 K CA -0.761 55.402 56.287 -0.208 0.000 0.868 161 K CB 1.111 33.446 32.500 -0.275 0.000 1.083 161 K HN 0.527 nan 8.250 nan 0.000 0.443 162 N N 1.963 120.544 118.700 -0.197 0.000 2.699 162 N HA -0.216 4.524 4.740 -0.000 0.000 0.256 162 N C 0.525 175.929 175.510 -0.177 0.000 0.993 162 N CA 0.463 53.400 53.050 -0.190 0.000 0.759 162 N CB -1.228 37.147 38.487 -0.185 0.000 0.906 162 N HN 0.531 nan 8.380 nan 0.000 0.541 163 L N -1.166 119.971 121.223 -0.143 0.000 2.307 163 L HA 0.123 4.463 4.340 -0.000 0.000 0.211 163 L C 0.736 177.538 176.870 -0.112 0.000 1.099 163 L CA 0.795 55.568 54.840 -0.112 0.000 0.816 163 L CB 0.085 42.097 42.059 -0.078 0.000 0.952 163 L HN 0.195 nan 8.230 nan 0.000 0.455 164 I N -0.231 120.256 120.570 -0.138 0.000 2.465 164 I HA 0.645 4.815 4.170 -0.000 0.000 0.291 164 I C 0.298 176.146 176.117 -0.449 0.000 1.014 164 I CA -0.186 61.021 61.300 -0.154 0.000 1.093 164 I CB 1.054 39.050 38.000 -0.006 0.000 1.267 164 I HN 0.025 nan 8.210 nan 0.000 0.431 165 G N 3.718 112.144 108.800 -0.623 0.000 2.348 165 G HA2 0.780 4.740 3.960 -0.000 0.000 0.296 165 G HA3 0.780 4.740 3.960 -0.000 0.000 0.296 165 G C -2.145 172.372 174.900 -0.638 0.000 1.258 165 G CA 0.103 44.431 45.100 -1.287 0.000 0.868 165 G HN 0.882 nan 8.290 nan 0.000 0.488 166 A N -1.093 121.477 122.820 -0.417 0.000 2.612 166 A HA 0.736 5.056 4.320 -0.000 0.000 0.293 166 A C -1.402 176.216 177.584 0.056 0.000 1.075 166 A CA -0.554 51.463 52.037 -0.033 0.000 0.680 166 A CB 1.088 20.185 19.000 0.162 0.000 1.279 166 A HN 0.936 nan 8.150 nan 0.000 0.411 167 I N 1.886 122.536 120.570 0.134 0.000 2.310 167 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 167 I C -0.936 175.378 176.117 0.328 0.000 1.073 167 I CA 0.124 61.521 61.300 0.163 0.000 1.216 167 I CB 0.352 38.407 38.000 0.093 0.000 1.415 167 I HN 0.650 nan 8.210 nan 0.000 0.480 168 W N 7.335 128.683 121.300 0.081 0.000 2.499 168 W HA 0.327 4.987 4.660 -0.000 0.000 0.320 168 W C -0.637 176.025 176.519 0.237 0.000 1.010 168 W CA -0.824 56.603 57.345 0.137 0.000 1.267 168 W CB 1.830 31.352 29.460 0.103 0.000 1.316 168 W HN 0.387 nan 8.180 nan 0.000 0.431 169 Q N 6.299 125.995 119.800 -0.174 0.000 2.313 169 Q HA 0.187 4.527 4.340 -0.000 0.000 0.266 169 Q C -1.921 173.937 176.000 -0.237 0.000 0.989 169 Q CA -1.637 54.072 55.803 -0.158 0.000 0.890 169 Q CB 0.771 29.383 28.738 -0.210 0.000 1.200 169 Q HN 0.261 nan 8.270 nan 0.000 0.396 170 P HA 0.105 nan 4.420 nan 0.000 0.275 170 P C 0.063 177.111 177.300 -0.420 0.000 1.228 170 P CA -0.156 62.476 63.100 -0.780 0.000 0.786 170 P CB 0.904 32.022 31.700 -0.970 0.000 0.927 171 T N 0.564 114.919 114.554 -0.333 0.000 2.904 171 T HA 0.000 4.350 4.350 -0.000 0.000 0.267 171 T C 0.789 175.373 174.700 -0.193 0.000 1.059 171 T CA 1.307 63.294 62.100 -0.189 0.000 1.137 171 T CB -0.042 68.777 68.868 -0.080 0.000 0.879 171 T HN 0.373 nan 8.240 nan 0.000 0.467 172 K N 0.322 120.562 120.400 -0.267 0.000 2.508 172 K HA 0.609 4.928 4.320 -0.000 0.000 0.260 172 K C -1.374 174.925 176.600 -0.501 0.000 0.949 172 K CA -0.591 55.462 56.287 -0.390 0.000 0.834 172 K CB 2.709 34.939 32.500 -0.451 0.000 1.365 172 K HN 0.054 nan 8.250 nan 0.000 0.437 173 I N 2.570 122.801 120.570 -0.564 0.000 2.503 173 I HA 0.237 4.407 4.170 -0.000 0.000 0.282 173 I C -1.311 174.590 176.117 -0.360 0.000 1.059 173 I CA -0.802 60.269 61.300 -0.382 0.000 1.081 173 I CB 1.067 38.938 38.000 -0.216 0.000 1.210 173 I HN 0.401 nan 8.210 nan 0.000 0.450 174 Y N 6.457 126.784 120.300 0.046 0.000 2.434 174 Y HA 0.471 5.020 4.550 -0.000 0.000 0.341 174 Y C 0.323 176.259 175.900 0.060 0.000 0.965 174 Y CA -0.745 57.407 58.100 0.086 0.000 1.205 174 Y CB 0.734 39.303 38.460 0.182 0.000 1.121 174 Y HN 0.373 nan 8.280 nan 0.000 0.507 175 I N 3.916 124.575 120.570 0.148 0.000 2.287 175 I HA 0.120 4.290 4.170 -0.000 0.000 0.290 175 I C -0.259 175.911 176.117 0.088 0.000 1.069 175 I CA -0.206 61.149 61.300 0.091 0.000 1.237 175 I CB 0.515 38.532 38.000 0.029 0.000 1.418 175 I HN 0.508 nan 8.210 nan 0.000 0.481 176 D N 7.149 127.621 120.400 0.120 0.000 2.454 176 D HA 0.225 4.865 4.640 -0.000 0.000 0.225 176 D C 1.030 177.268 176.300 -0.104 0.000 1.081 176 D CA -0.355 53.614 54.000 -0.051 0.000 0.864 176 D CB 1.247 41.906 40.800 -0.235 0.000 1.040 176 D HN 0.426 nan 8.370 nan 0.000 0.517 177 L N 2.539 123.713 121.223 -0.082 0.000 2.261 177 L HA -0.134 4.206 4.340 -0.000 0.000 0.216 177 L C 2.106 178.918 176.870 -0.096 0.000 1.114 177 L CA 0.830 55.667 54.840 -0.005 0.000 0.777 177 L CB -0.193 41.950 42.059 0.139 0.000 0.910 177 L HN 0.506 nan 8.230 nan 0.000 0.440 178 E N 0.355 120.203 120.200 -0.586 0.000 2.204 178 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 178 E C 2.034 178.464 176.600 -0.283 0.000 0.990 178 E CA 1.003 56.945 56.400 -0.764 0.000 0.821 178 E CB 0.018 28.945 29.700 -1.288 0.000 0.750 178 E HN 0.394 nan 8.360 nan 0.000 0.477 179 F N 0.684 120.513 119.950 -0.202 0.000 2.216 179 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 179 F C 2.019 177.845 175.800 0.043 0.000 1.085 179 F CA 0.822 58.709 58.000 -0.187 0.000 1.326 179 F CB -0.354 38.433 39.000 -0.355 0.000 1.027 179 F HN 0.063 nan 8.300 nan 0.000 0.497 180 L N -0.280 121.115 121.223 0.287 0.000 2.261 180 L HA -0.208 4.132 4.340 -0.000 0.000 0.216 180 L C 2.338 179.475 176.870 0.445 0.000 1.114 180 L CA 0.916 55.991 54.840 0.392 0.000 0.777 180 L CB -0.647 41.685 42.059 0.456 0.000 0.910 180 L HN 0.107 nan 8.230 nan 0.000 0.440 181 E N -0.001 120.413 120.200 0.357 0.000 2.130 181 E HA -0.205 4.144 4.350 -0.000 0.000 0.196 181 E C 2.082 178.809 176.600 0.211 0.000 0.998 181 E CA 2.043 58.597 56.400 0.257 0.000 0.806 181 E CB -0.316 29.523 29.700 0.231 0.000 0.738 181 E HN 0.596 nan 8.360 nan 0.000 0.459 182 T N -1.721 112.990 114.554 0.261 0.000 3.069 182 T HA 0.184 4.534 4.350 -0.000 0.000 0.252 182 T C 0.761 175.579 174.700 0.198 0.000 1.053 182 T CA -0.458 61.768 62.100 0.210 0.000 0.964 182 T CB -0.062 68.943 68.868 0.229 0.000 1.005 182 T HN -0.095 nan 8.240 nan 0.000 0.532 183 L N 3.559 124.923 121.223 0.234 0.000 2.462 183 L HA 0.390 4.730 4.340 -0.000 0.000 0.272 183 L C -2.412 174.571 176.870 0.188 0.000 1.166 183 L CA -1.798 53.165 54.840 0.205 0.000 0.880 183 L CB 0.161 42.365 42.059 0.243 0.000 1.142 183 L HN -0.049 nan 8.230 nan 0.000 0.473 184 P HA -0.007 nan 4.420 nan 0.000 0.268 184 P C 0.892 178.281 177.300 0.148 0.000 1.208 184 P CA -0.331 62.837 63.100 0.114 0.000 0.777 184 P CB 0.566 32.316 31.700 0.084 0.000 0.875 185 V N 2.692 122.674 119.914 0.114 0.000 2.287 185 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 185 V C 2.480 178.667 176.094 0.155 0.000 1.053 185 V CA 2.101 64.475 62.300 0.123 0.000 1.027 185 V CB -0.983 30.879 31.823 0.064 0.000 0.646 185 V HN 0.631 nan 8.190 nan 0.000 0.447 186 R N -0.190 120.377 120.500 0.112 0.000 2.091 186 R HA -0.202 4.138 4.340 -0.000 0.000 0.238 186 R C 2.379 178.748 176.300 0.115 0.000 1.136 186 R CA 1.783 57.943 56.100 0.100 0.000 0.959 186 R CB -0.199 30.141 30.300 0.067 0.000 0.856 186 R HN 0.490 nan 8.270 nan 0.000 0.437 187 E N 0.145 120.416 120.200 0.118 0.000 2.058 187 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 187 E C 1.689 178.361 176.600 0.121 0.000 0.997 187 E CA 1.171 57.630 56.400 0.098 0.000 0.801 187 E CB -0.545 29.208 29.700 0.088 0.000 0.746 187 E HN 0.308 nan 8.360 nan 0.000 0.450 188 F N 1.154 121.136 119.950 0.054 0.000 2.065 188 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 188 F C 2.187 178.004 175.800 0.029 0.000 1.112 188 F CA 1.142 59.176 58.000 0.057 0.000 1.212 188 F CB -0.362 38.709 39.000 0.118 0.000 0.975 188 F HN -0.058 nan 8.300 nan 0.000 0.476 189 I N 0.807 121.604 120.570 0.378 0.000 2.163 189 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 189 I C 2.255 178.416 176.117 0.073 0.000 1.085 189 I CA 1.813 63.260 61.300 0.245 0.000 1.347 189 I CB -1.192 36.924 38.000 0.192 0.000 1.044 189 I HN 0.211 nan 8.210 nan 0.000 0.408 190 N N 0.716 119.447 118.700 0.052 0.000 2.091 190 N HA -0.191 4.549 4.740 -0.000 0.000 0.193 190 N C 1.951 177.428 175.510 -0.055 0.000 1.021 190 N CA 1.953 55.001 53.050 -0.003 0.000 0.862 190 N CB -0.582 37.914 38.487 0.015 0.000 1.018 190 N HN 0.392 nan 8.380 nan 0.000 0.429 191 G N -0.657 108.087 108.800 -0.095 0.000 2.448 191 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.218 191 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.218 191 G C 1.345 176.122 174.900 -0.205 0.000 1.135 191 G CA 0.366 45.373 45.100 -0.156 0.000 0.784 191 G HN 0.206 nan 8.290 nan 0.000 0.543 192 M N 1.340 120.801 119.600 -0.233 0.000 2.358 192 M HA 0.055 4.535 4.480 -0.000 0.000 0.264 192 M C 2.869 179.017 176.300 -0.254 0.000 1.064 192 M CA 0.847 55.957 55.300 -0.317 0.000 1.093 192 M CB -1.038 31.319 32.600 -0.405 0.000 1.401 192 M HN 0.327 nan 8.290 nan 0.000 0.440 193 A N 0.133 122.855 122.820 -0.163 0.000 1.908 193 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 193 A C 2.106 179.634 177.584 -0.094 0.000 1.181 193 A CA 1.465 53.424 52.037 -0.129 0.000 0.627 193 A CB -0.431 18.484 19.000 -0.143 0.000 0.818 193 A HN 0.439 nan 8.150 nan 0.000 0.445 194 E N -0.201 119.953 120.200 -0.077 0.000 2.106 194 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 194 E C 2.234 178.826 176.600 -0.014 0.000 0.984 194 E CA 1.201 57.597 56.400 -0.006 0.000 0.806 194 E CB -0.554 29.153 29.700 0.011 0.000 0.750 194 E HN 0.411 nan 8.360 nan 0.000 0.458 195 V N 2.312 122.170 119.914 -0.093 0.000 2.261 195 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 195 V C 2.474 178.518 176.094 -0.083 0.000 1.047 195 V CA 1.349 63.585 62.300 -0.106 0.000 1.015 195 V CB -0.455 31.249 31.823 -0.197 0.000 0.642 195 V HN 0.216 nan 8.190 nan 0.000 0.446 196 I N 0.151 120.641 120.570 -0.133 0.000 2.163 196 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 196 I C 2.526 178.715 176.117 0.121 0.000 1.085 196 I CA 2.025 63.259 61.300 -0.109 0.000 1.347 196 I CB -1.131 36.799 38.000 -0.117 0.000 1.044 196 I HN 0.420 nan 8.210 nan 0.000 0.408 197 K N 0.965 121.470 120.400 0.176 0.000 2.032 197 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 197 K C 2.033 178.824 176.600 0.319 0.000 1.048 197 K CA 2.252 58.767 56.287 0.379 0.000 0.927 197 K CB -0.081 32.583 32.500 0.273 0.000 0.712 197 K HN 0.265 nan 8.250 nan 0.000 0.441 198 T N 0.801 115.463 114.554 0.178 0.000 2.788 198 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 198 T C 1.872 176.597 174.700 0.041 0.000 1.044 198 T CA 1.334 63.518 62.100 0.139 0.000 1.139 198 T CB -0.233 68.707 68.868 0.120 0.000 0.867 198 T HN 0.426 nan 8.240 nan 0.000 0.454 199 A N 1.426 124.281 122.820 0.057 0.000 1.897 199 A HA 0.301 4.620 4.320 -0.000 0.000 0.215 199 A C 2.641 180.300 177.584 0.125 0.000 1.181 199 A CA 1.495 53.563 52.037 0.052 0.000 0.620 199 A CB -1.040 17.997 19.000 0.061 0.000 0.821 199 A HN 0.489 nan 8.150 nan 0.000 0.443 200 A N 0.370 123.345 122.820 0.258 0.000 2.070 200 A HA -0.039 4.281 4.320 -0.000 0.000 0.220 200 A C 1.890 179.369 177.584 -0.176 0.000 1.159 200 A CA 1.443 53.557 52.037 0.128 0.000 0.656 200 A CB -0.765 18.348 19.000 0.188 0.000 0.800 200 A HN 1.020 nan 8.150 nan 0.000 0.453 201 I N -3.471 117.026 120.570 -0.122 0.000 3.956 201 I HA 0.183 4.352 4.170 -0.000 0.000 0.333 201 I C 1.354 177.378 176.117 -0.155 0.000 1.302 201 I CA 0.909 62.116 61.300 -0.154 0.000 1.122 201 I CB 0.355 38.340 38.000 -0.025 0.000 1.013 201 I HN 0.219 nan 8.210 nan 0.000 0.405 202 S N 0.427 115.979 115.700 -0.246 0.000 2.931 202 S HA 0.274 4.744 4.470 -0.000 0.000 0.251 202 S C 0.728 175.219 174.600 -0.182 0.000 1.078 202 S CA 0.426 58.405 58.200 -0.368 0.000 0.835 202 S CB 0.109 62.750 63.200 -0.931 0.000 0.798 202 S HN 0.540 nan 8.310 nan 0.000 0.495 203 S N -0.038 115.592 115.700 -0.116 0.000 2.543 203 S HA 0.465 4.935 4.470 -0.000 0.000 0.273 203 S C 0.019 174.624 174.600 0.008 0.000 1.152 203 S CA -0.458 57.709 58.200 -0.054 0.000 0.910 203 S CB 1.716 64.888 63.200 -0.046 0.000 1.105 203 S HN 0.142 nan 8.310 nan 0.000 0.465 204 E N 1.543 121.741 120.200 -0.005 0.000 2.208 204 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 204 E C 1.090 177.743 176.600 0.089 0.000 0.988 204 E CA 1.178 57.590 56.400 0.020 0.000 0.828 204 E CB 0.025 29.698 29.700 -0.045 0.000 0.763 204 E HN 0.788 nan 8.360 nan 0.000 0.478 205 E N 0.839 121.070 120.200 0.053 0.000 2.031 205 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 205 E C 1.867 178.515 176.600 0.081 0.000 0.994 205 E CA 1.540 57.974 56.400 0.056 0.000 0.800 205 E CB -0.150 29.566 29.700 0.027 0.000 0.752 205 E HN 0.119 nan 8.360 nan 0.000 0.447 206 E N -0.251 119.991 120.200 0.070 0.000 2.058 206 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 206 E C 1.738 178.393 176.600 0.091 0.000 0.997 206 E CA 1.051 57.486 56.400 0.058 0.000 0.801 206 E CB -0.458 29.259 29.700 0.028 0.000 0.746 206 E HN 0.275 nan 8.360 nan 0.000 0.450 207 F N 0.774 120.726 119.950 0.004 0.000 2.095 207 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 207 F C 2.271 178.101 175.800 0.049 0.000 1.104 207 F CA 2.120 60.137 58.000 0.028 0.000 1.232 207 F CB -0.804 38.205 39.000 0.014 0.000 0.987 207 F HN 0.022 nan 8.300 nan 0.000 0.475 208 T N 0.358 115.114 114.554 0.337 0.000 2.746 208 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 208 T C 2.190 176.960 174.700 0.117 0.000 1.039 208 T CA 1.372 63.606 62.100 0.225 0.000 1.142 208 T CB -0.800 68.158 68.868 0.149 0.000 0.866 208 T HN 0.369 nan 8.240 nan 0.000 0.444 209 A N 1.151 124.022 122.820 0.084 0.000 1.902 209 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 209 A C 2.292 179.909 177.584 0.055 0.000 1.181 209 A CA 1.175 53.246 52.037 0.057 0.000 0.623 209 A CB -0.861 18.166 19.000 0.044 0.000 0.818 209 A HN 0.481 nan 8.150 nan 0.000 0.443 210 L N -0.536 120.705 121.223 0.030 0.000 2.079 210 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 210 L C 2.616 179.554 176.870 0.113 0.000 1.081 210 L CA 1.725 56.599 54.840 0.058 0.000 0.752 210 L CB -0.576 41.419 42.059 -0.107 0.000 0.896 210 L HN 0.509 nan 8.230 nan 0.000 0.433 211 E N -0.080 120.147 120.200 0.046 0.000 2.077 211 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 211 E C 1.976 178.583 176.600 0.012 0.000 0.989 211 E CA 1.234 57.659 56.400 0.042 0.000 0.800 211 E CB -0.083 29.680 29.700 0.106 0.000 0.746 211 E HN 0.594 nan 8.360 nan 0.000 0.452 212 E N 0.616 120.836 120.200 0.034 0.000 2.208 212 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 212 E C 1.295 177.901 176.600 0.010 0.000 0.988 212 E CA 0.769 57.182 56.400 0.020 0.000 0.828 212 E CB -0.152 29.568 29.700 0.033 0.000 0.763 212 E HN 0.325 nan 8.360 nan 0.000 0.478 213 N N 0.466 119.186 118.700 0.033 0.000 2.353 213 N HA 0.093 4.832 4.740 -0.000 0.000 0.185 213 N C 1.640 177.155 175.510 0.008 0.000 1.098 213 N CA 0.303 53.383 53.050 0.050 0.000 0.872 213 N CB 0.289 38.839 38.487 0.106 0.000 0.970 213 N HN 0.048 nan 8.380 nan 0.000 0.467 214 A N 1.490 124.212 122.820 -0.164 0.000 1.986 214 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 214 A C 2.081 179.494 177.584 -0.284 0.000 1.171 214 A CA 1.596 53.286 52.037 -0.579 0.000 0.640 214 A CB -0.418 18.005 19.000 -0.962 0.000 0.811 214 A HN 0.409 nan 8.150 nan 0.000 0.451 215 E N -0.919 119.190 120.200 -0.153 0.000 2.016 215 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 215 E C 2.072 178.650 176.600 -0.036 0.000 0.985 215 E CA 1.654 58.002 56.400 -0.087 0.000 0.802 215 E CB -0.220 29.445 29.700 -0.058 0.000 0.762 215 E HN 0.516 nan 8.360 nan 0.000 0.448 216 T N 1.541 116.091 114.554 -0.007 0.000 2.652 216 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 216 T C 1.945 176.680 174.700 0.057 0.000 1.039 216 T CA 1.643 63.759 62.100 0.027 0.000 1.153 216 T CB -0.323 68.570 68.868 0.043 0.000 0.863 216 T HN 0.179 nan 8.240 nan 0.000 0.428 217 I N 0.387 121.009 120.570 0.087 0.000 2.127 217 I HA -0.157 4.013 4.170 -0.000 0.000 0.241 217 I C 2.371 178.539 176.117 0.086 0.000 1.075 217 I CA 1.071 62.461 61.300 0.149 0.000 1.334 217 I CB -0.415 37.746 38.000 0.268 0.000 1.040 217 I HN 0.153 nan 8.210 nan 0.000 0.405 218 L N 0.971 122.222 121.223 0.047 0.000 2.131 218 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 218 L C 2.397 179.254 176.870 -0.022 0.000 1.092 218 L CA 1.776 56.619 54.840 0.006 0.000 0.759 218 L CB -0.767 41.281 42.059 -0.017 0.000 0.903 218 L HN 0.132 nan 8.230 nan 0.000 0.435 219 K N -1.204 119.187 120.400 -0.014 0.000 2.103 219 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 219 K C 2.002 178.580 176.600 -0.037 0.000 1.052 219 K CA 1.057 57.330 56.287 -0.023 0.000 0.945 219 K CB -0.047 32.444 32.500 -0.015 0.000 0.722 219 K HN 0.333 nan 8.250 nan 0.000 0.443 220 A N 0.364 123.172 122.820 -0.019 0.000 1.929 220 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 220 A C 2.146 179.622 177.584 -0.180 0.000 1.176 220 A CA 1.182 53.180 52.037 -0.066 0.000 0.628 220 A CB -0.424 18.611 19.000 0.057 0.000 0.816 220 A HN 0.153 nan 8.150 nan 0.000 0.444 221 V N -0.090 119.741 119.914 -0.137 0.000 2.427 221 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 221 V C 2.567 178.571 176.094 -0.150 0.000 1.051 221 V CA 2.193 64.358 62.300 -0.225 0.000 1.048 221 V CB -0.690 30.907 31.823 -0.375 0.000 0.666 221 V HN 0.548 nan 8.190 nan 0.000 0.456 222 R N -0.143 120.299 120.500 -0.097 0.000 2.223 222 R HA 0.097 4.436 4.340 -0.000 0.000 0.198 222 R C 1.250 177.514 176.300 -0.060 0.000 0.984 222 R CA -0.154 55.910 56.100 -0.060 0.000 1.018 222 R CB -0.095 30.183 30.300 -0.035 0.000 0.945 222 R HN 0.583 nan 8.270 nan 0.000 0.479 223 R N 2.011 122.466 120.500 -0.074 0.000 2.861 223 R HA 0.001 4.341 4.340 -0.000 0.000 0.268 223 R C -0.687 175.574 176.300 -0.066 0.000 1.027 223 R CA 0.253 56.314 56.100 -0.065 0.000 1.163 223 R CB 0.339 30.597 30.300 -0.070 0.000 1.060 223 R HN -0.006 nan 8.270 nan 0.000 0.483 224 E N 1.674 121.844 120.200 -0.049 0.000 2.001 224 E HA 0.083 4.433 4.350 -0.000 0.000 0.279 224 E C -0.755 175.817 176.600 -0.045 0.000 1.045 224 E CA -0.422 55.953 56.400 -0.041 0.000 0.833 224 E CB 1.640 31.323 29.700 -0.028 0.000 1.077 224 E HN 0.343 nan 8.360 nan 0.000 0.397 225 V N 4.418 124.300 119.914 -0.054 0.000 2.530 225 V HA 0.107 4.226 4.120 -0.000 0.000 0.282 225 V C 0.324 176.400 176.094 -0.031 0.000 1.048 225 V CA -0.118 62.151 62.300 -0.052 0.000 0.997 225 V CB 1.144 32.925 31.823 -0.069 0.000 0.987 225 V HN 0.723 nan 8.190 nan 0.000 0.477 226 T N 5.678 120.213 114.554 -0.030 0.000 2.849 226 T HA 0.490 4.840 4.350 -0.000 0.000 0.284 226 T C -2.606 172.084 174.700 -0.017 0.000 1.004 226 T CA -1.705 60.382 62.100 -0.022 0.000 1.021 226 T CB 0.818 69.672 68.868 -0.024 0.000 1.013 226 T HN 0.595 nan 8.240 nan 0.000 0.527 227 P HA 0.253 nan 4.420 nan 0.000 0.260 227 P C 1.135 178.427 177.300 -0.013 0.000 1.172 227 P CA 1.491 64.590 63.100 -0.003 0.000 0.760 227 P CB -0.007 31.692 31.700 -0.002 0.000 0.773 228 G N 2.703 111.500 108.800 -0.005 0.000 3.922 228 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.208 228 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.208 228 G C 0.173 175.013 174.900 -0.101 0.000 1.491 228 G CA 0.147 45.227 45.100 -0.033 0.000 1.017 228 G HN 0.709 nan 8.290 nan 0.000 0.603 229 E N 2.287 122.412 120.200 -0.125 0.000 2.442 229 E HA 0.377 4.727 4.350 -0.000 0.000 0.260 229 E C -0.027 176.494 176.600 -0.131 0.000 1.148 229 E CA -0.037 56.237 56.400 -0.211 0.000 0.976 229 E CB 0.289 29.914 29.700 -0.124 0.000 0.967 229 E HN 0.617 nan 8.360 nan 0.000 0.454 230 H N 0.626 119.686 119.070 -0.017 0.000 2.500 230 H HA 0.233 4.789 4.556 -0.000 0.000 0.351 230 H C 0.999 176.264 175.328 -0.104 0.000 1.281 230 H CA -0.880 55.163 56.048 -0.008 0.000 1.368 230 H CB 0.856 30.632 29.762 0.023 0.000 1.616 230 H HN 0.513 nan 8.280 nan 0.000 0.591 231 R N 0.306 120.752 120.500 -0.090 0.000 2.062 231 R HA -0.033 4.306 4.340 -0.000 0.000 0.229 231 R C 0.401 176.340 176.300 -0.601 0.000 1.128 231 R CA 1.075 56.864 56.100 -0.518 0.000 0.960 231 R CB -0.109 29.547 30.300 -1.074 0.000 0.855 231 R HN 0.310 nan 8.270 nan 0.000 0.432 232 F N 1.888 121.901 119.950 0.106 0.000 2.980 232 F HA 0.204 4.731 4.527 -0.000 0.000 0.299 232 F C 0.558 176.407 175.800 0.081 0.000 1.211 232 F CA -0.601 57.446 58.000 0.078 0.000 1.328 232 F CB -0.256 38.802 39.000 0.097 0.000 1.154 232 F HN -0.252 nan 8.300 nan 0.000 0.528 233 E N 1.201 121.468 120.200 0.113 0.000 2.351 233 E HA 0.218 4.568 4.350 -0.000 0.000 0.266 233 E C 1.259 177.906 176.600 0.079 0.000 1.031 233 E CA 0.552 57.006 56.400 0.090 0.000 0.911 233 E CB 0.766 30.478 29.700 0.019 0.000 0.986 233 E HN 0.725 nan 8.360 nan 0.000 0.446 234 G N 3.657 112.504 108.800 0.079 0.000 2.148 234 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 234 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 234 G C 0.730 175.678 174.900 0.080 0.000 0.981 234 G CA 0.852 45.989 45.100 0.061 0.000 0.670 234 G HN 0.625 nan 8.290 nan 0.000 0.528 235 T N -1.810 112.817 114.554 0.123 0.000 3.186 235 T HA 0.311 4.661 4.350 -0.000 0.000 0.292 235 T C 1.498 176.280 174.700 0.137 0.000 0.915 235 T CA 1.103 63.283 62.100 0.133 0.000 0.902 235 T CB 0.119 69.093 68.868 0.177 0.000 1.192 235 T HN 0.297 nan 8.240 nan 0.000 0.563 236 E N 1.116 121.401 120.200 0.142 0.000 2.085 236 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 236 E C 1.988 178.622 176.600 0.057 0.000 0.994 236 E CA 1.396 57.862 56.400 0.110 0.000 0.801 236 E CB 0.124 29.881 29.700 0.094 0.000 0.743 236 E HN 0.407 nan 8.360 nan 0.000 0.453 237 E N 0.272 120.501 120.200 0.049 0.000 2.085 237 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 237 E C 2.101 178.719 176.600 0.030 0.000 0.994 237 E CA 0.961 57.380 56.400 0.033 0.000 0.801 237 E CB -0.215 29.503 29.700 0.029 0.000 0.743 237 E HN 0.300 nan 8.360 nan 0.000 0.453 238 I N 0.566 121.160 120.570 0.040 0.000 2.252 238 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 238 I C 2.367 178.498 176.117 0.024 0.000 1.102 238 I CA 0.566 61.888 61.300 0.038 0.000 1.385 238 I CB -0.551 37.482 38.000 0.055 0.000 1.064 238 I HN 0.053 nan 8.210 nan 0.000 0.414 239 L N 0.663 121.894 121.223 0.014 0.000 1.994 239 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 239 L C 2.490 179.338 176.870 -0.036 0.000 1.071 239 L CA 1.925 56.743 54.840 -0.037 0.000 0.745 239 L CB -0.786 41.195 42.059 -0.130 0.000 0.892 239 L HN 0.153 nan 8.230 nan 0.000 0.431 240 K N -1.065 119.327 120.400 -0.013 0.000 2.044 240 K HA -0.229 4.091 4.320 -0.000 0.000 0.210 240 K C 2.005 178.602 176.600 -0.007 0.000 1.049 240 K CA 1.546 57.830 56.287 -0.005 0.000 0.927 240 K CB -0.297 32.212 32.500 0.015 0.000 0.713 240 K HN 0.460 nan 8.250 nan 0.000 0.443 241 A N 1.568 124.389 122.820 0.001 0.000 1.883 241 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 241 A C 2.076 179.658 177.584 -0.004 0.000 1.186 241 A CA 1.487 53.526 52.037 0.003 0.000 0.624 241 A CB -0.460 18.547 19.000 0.011 0.000 0.822 241 A HN 0.225 nan 8.150 nan 0.000 0.444 242 R N -0.429 120.065 120.500 -0.011 0.000 2.066 242 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 242 R C 2.112 178.388 176.300 -0.041 0.000 1.131 242 R CA 1.419 57.505 56.100 -0.025 0.000 0.955 242 R CB -1.026 29.256 30.300 -0.030 0.000 0.851 242 R HN 0.650 nan 8.270 nan 0.000 0.432 243 I N 0.836 121.374 120.570 -0.054 0.000 2.163 243 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 243 I C 2.162 178.259 176.117 -0.032 0.000 1.085 243 I CA 1.041 62.303 61.300 -0.063 0.000 1.347 243 I CB -0.288 37.667 38.000 -0.075 0.000 1.044 243 I HN 0.034 nan 8.210 nan 0.000 0.408 244 L N 0.751 121.963 121.223 -0.018 0.000 2.046 244 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 244 L C 2.696 179.572 176.870 0.010 0.000 1.077 244 L CA 2.147 56.985 54.840 -0.003 0.000 0.747 244 L CB -1.229 40.830 42.059 0.000 0.000 0.896 244 L HN 0.213 nan 8.230 nan 0.000 0.432 245 A N -1.743 121.082 122.820 0.009 0.000 1.908 245 A HA -0.278 4.041 4.320 -0.000 0.000 0.218 245 A C 2.610 180.224 177.584 0.050 0.000 1.181 245 A CA 2.210 54.261 52.037 0.024 0.000 0.627 245 A CB -1.003 18.003 19.000 0.009 0.000 0.818 245 A HN 0.454 nan 8.150 nan 0.000 0.445 246 S N -0.465 115.252 115.700 0.029 0.000 2.356 246 S HA -0.030 4.440 4.470 -0.000 0.000 0.223 246 S C 2.216 176.858 174.600 0.070 0.000 1.032 246 S CA 1.681 59.911 58.200 0.049 0.000 1.005 246 S CB -0.566 62.635 63.200 0.001 0.000 0.867 246 S HN 0.879 nan 8.310 nan 0.000 0.449 247 A N 1.596 124.435 122.820 0.031 0.000 1.877 247 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 247 A C 2.263 179.871 177.584 0.040 0.000 1.186 247 A CA 1.633 53.683 52.037 0.021 0.000 0.620 247 A CB -0.752 18.247 19.000 -0.001 0.000 0.822 247 A HN 0.622 nan 8.150 nan 0.000 0.443 248 R N -1.861 118.671 120.500 0.054 0.000 2.105 248 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 248 R C 2.266 178.636 176.300 0.117 0.000 1.135 248 R CA 1.772 57.912 56.100 0.067 0.000 0.967 248 R CB -0.451 29.883 30.300 0.057 0.000 0.861 248 R HN 0.811 nan 8.270 nan 0.000 0.442 249 H N 0.676 119.786 119.070 0.066 0.000 2.363 249 H HA -0.059 4.497 4.556 -0.000 0.000 0.301 249 H C 1.981 177.387 175.328 0.131 0.000 1.074 249 H CA 1.921 58.044 56.048 0.125 0.000 1.354 249 H CB 0.115 29.934 29.762 0.095 0.000 1.397 249 H HN 0.010 nan 8.280 nan 0.000 0.516 250 K N 0.050 120.456 120.400 0.010 0.000 2.032 250 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 250 K C 2.313 178.853 176.600 -0.100 0.000 1.048 250 K CA 1.322 57.567 56.287 -0.069 0.000 0.927 250 K CB -0.388 32.108 32.500 -0.006 0.000 0.712 250 K HN 0.320 nan 8.250 nan 0.000 0.441 251 A N 0.607 123.403 122.820 -0.039 0.000 1.892 251 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 251 A C 2.131 179.692 177.584 -0.037 0.000 1.188 251 A CA 1.852 53.869 52.037 -0.033 0.000 0.631 251 A CB -1.142 17.858 19.000 -0.000 0.000 0.822 251 A HN 0.664 nan 8.150 nan 0.000 0.447 252 Y N 0.941 121.160 120.300 -0.135 0.000 2.097 252 Y HA -0.211 4.339 4.550 -0.000 0.000 0.282 252 Y C 2.270 178.071 175.900 -0.165 0.000 1.152 252 Y CA 1.938 59.955 58.100 -0.138 0.000 1.136 252 Y CB -0.878 37.495 38.460 -0.145 0.000 0.975 252 Y HN 0.053 nan 8.280 nan 0.000 0.498 253 V N -0.197 119.321 119.914 -0.660 0.000 2.231 253 V HA -0.362 3.758 4.120 -0.000 0.000 0.248 253 V C 2.527 178.382 176.094 -0.398 0.000 1.054 253 V CA 2.102 64.003 62.300 -0.664 0.000 1.015 253 V CB -1.280 30.281 31.823 -0.436 0.000 0.638 253 V HN 0.401 nan 8.190 nan 0.000 0.444 254 V N -0.025 119.738 119.914 -0.251 0.000 2.332 254 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 254 V C 2.581 178.584 176.094 -0.151 0.000 1.055 254 V CA 2.459 64.661 62.300 -0.162 0.000 1.038 254 V CB -0.766 30.991 31.823 -0.110 0.000 0.651 254 V HN 0.572 nan 8.190 nan 0.000 0.450 255 S N 0.008 115.617 115.700 -0.151 0.000 2.399 255 S HA -0.139 4.331 4.470 -0.000 0.000 0.231 255 S C 2.055 176.581 174.600 -0.124 0.000 1.022 255 S CA 1.363 59.497 58.200 -0.109 0.000 0.983 255 S CB -0.372 62.789 63.200 -0.064 0.000 0.803 255 S HN 0.674 nan 8.310 nan 0.000 0.480 256 A N 0.220 122.916 122.820 -0.208 0.000 2.123 256 A HA 0.121 4.441 4.320 -0.000 0.000 0.214 256 A C 0.900 178.397 177.584 -0.145 0.000 1.152 256 A CA 0.894 52.820 52.037 -0.185 0.000 0.728 256 A CB 0.104 18.924 19.000 -0.300 0.000 0.814 256 A HN 0.380 nan 8.150 nan 0.000 0.464 257 D N -1.389 118.921 120.400 -0.150 0.000 3.118 257 D HA 0.086 4.725 4.640 -0.000 0.000 0.259 257 D C 0.653 176.899 176.300 -0.090 0.000 1.292 257 D CA -0.184 53.752 54.000 -0.107 0.000 0.784 257 D CB -0.103 40.630 40.800 -0.110 0.000 1.413 257 D HN 0.284 nan 8.370 nan 0.000 0.583 258 E N 0.911 121.066 120.200 -0.076 0.000 2.065 258 E HA -0.210 4.140 4.350 -0.000 0.000 0.201 258 E C 0.724 177.300 176.600 -0.039 0.000 1.016 258 E CA 0.952 57.317 56.400 -0.058 0.000 0.818 258 E CB 0.262 29.934 29.700 -0.047 0.000 0.749 258 E HN 0.300 nan 8.360 nan 0.000 0.453 259 R N 0.905 121.388 120.500 -0.030 0.000 2.752 259 R HA 0.055 4.395 4.340 -0.000 0.000 0.279 259 R C -0.472 175.814 176.300 -0.022 0.000 1.212 259 R CA 0.104 56.194 56.100 -0.017 0.000 1.169 259 R CB -0.240 30.057 30.300 -0.005 0.000 1.286 259 R HN 0.269 nan 8.270 nan 0.000 0.564 260 E N 0.139 120.318 120.200 -0.034 0.000 2.272 260 E HA -0.221 4.129 4.350 -0.000 0.000 0.160 260 E C 0.427 177.011 176.600 -0.026 0.000 1.627 260 E CA 0.290 56.669 56.400 -0.034 0.000 0.641 260 E CB -0.715 28.969 29.700 -0.026 0.000 1.060 260 E HN 0.651 nan 8.360 nan 0.000 0.324 261 G N 1.365 110.146 108.800 -0.031 0.000 2.921 261 G HA2 0.421 4.381 3.960 -0.000 0.000 0.213 261 G HA3 0.421 4.381 3.960 -0.000 0.000 0.213 261 G C 0.813 175.698 174.900 -0.024 0.000 1.143 261 G CA 0.727 45.813 45.100 -0.024 0.000 0.764 261 G HN 0.714 nan 8.290 nan 0.000 0.542 262 G N 0.014 108.795 108.800 -0.031 0.000 4.302 262 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.137 262 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.137 262 G C 1.039 175.919 174.900 -0.033 0.000 1.147 262 G CA 0.424 45.508 45.100 -0.027 0.000 1.041 262 G HN 0.169 nan 8.290 nan 0.000 0.344 263 L N 1.507 122.698 121.223 -0.054 0.000 2.079 263 L HA 0.186 4.525 4.340 -0.000 0.000 0.210 263 L C 2.617 179.445 176.870 -0.069 0.000 1.081 263 L CA 2.502 57.300 54.840 -0.069 0.000 0.752 263 L CB -0.261 41.724 42.059 -0.122 0.000 0.896 263 L HN 0.344 nan 8.230 nan 0.000 0.433 264 R N -0.474 119.981 120.500 -0.076 0.000 2.293 264 R HA -0.158 4.182 4.340 -0.000 0.000 0.219 264 R C 1.928 178.207 176.300 -0.035 0.000 1.091 264 R CA 1.356 57.415 56.100 -0.068 0.000 1.004 264 R CB -0.384 29.875 30.300 -0.068 0.000 0.865 264 R HN 0.613 nan 8.270 nan 0.000 0.469 265 N N 0.034 118.724 118.700 -0.016 0.000 2.149 265 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 265 N C 1.435 176.965 175.510 0.032 0.000 1.019 265 N CA 1.148 54.204 53.050 0.010 0.000 0.857 265 N CB -0.090 38.411 38.487 0.024 0.000 0.997 265 N HN 0.232 nan 8.380 nan 0.000 0.426 266 L N 0.967 122.212 121.223 0.038 0.000 2.187 266 L HA -0.159 4.181 4.340 -0.000 0.000 0.213 266 L C 1.873 178.804 176.870 0.102 0.000 1.100 266 L CA 0.810 55.698 54.840 0.080 0.000 0.765 266 L CB -0.469 41.634 42.059 0.074 0.000 0.904 266 L HN 0.283 nan 8.230 nan 0.000 0.437 267 L N -0.552 120.693 121.223 0.037 0.000 2.551 267 L HA -0.119 4.221 4.340 -0.000 0.000 0.228 267 L C 1.692 178.490 176.870 -0.121 0.000 1.153 267 L CA 0.727 55.569 54.840 0.004 0.000 0.851 267 L CB -0.515 41.520 42.059 -0.039 0.000 0.959 267 L HN 0.386 nan 8.230 nan 0.000 0.451 268 N N -0.759 117.884 118.700 -0.095 0.000 2.268 268 N HA -0.044 4.696 4.740 -0.000 0.000 0.204 268 N C -0.012 175.515 175.510 0.028 0.000 1.124 268 N CA -0.408 52.503 53.050 -0.232 0.000 0.838 268 N CB 0.346 38.783 38.487 -0.083 0.000 0.994 268 N HN 0.190 nan 8.380 nan 0.000 0.489 269 W N 1.097 122.389 121.300 -0.014 0.000 2.295 269 W HA 0.159 4.819 4.660 -0.000 0.000 0.335 269 W C 1.257 177.888 176.519 0.187 0.000 1.351 269 W CA 1.363 58.754 57.345 0.077 0.000 1.273 269 W CB -0.017 29.483 29.460 0.067 0.000 1.214 269 W HN 0.273 nan 8.180 nan 0.000 0.563 270 G N 3.613 112.119 108.800 -0.490 0.000 2.199 270 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.254 270 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.254 270 G C 0.707 175.433 174.900 -0.291 0.000 0.982 270 G CA 0.621 45.377 45.100 -0.574 0.000 0.632 270 G HN 0.702 nan 8.290 nan 0.000 0.529 271 H N 0.348 119.249 119.070 -0.282 0.000 2.562 271 H HA 0.362 4.918 4.556 -0.000 0.000 0.267 271 H C 2.644 177.862 175.328 -0.184 0.000 0.959 271 H CA 1.229 57.079 56.048 -0.331 0.000 1.204 271 H CB 0.169 29.706 29.762 -0.376 0.000 1.430 271 H HN 0.382 nan 8.280 nan 0.000 0.545 272 S N 0.184 115.907 115.700 0.038 0.000 2.348 272 S HA -0.101 4.369 4.470 -0.000 0.000 0.221 272 S C 2.100 176.719 174.600 0.032 0.000 1.033 272 S CA 1.297 59.535 58.200 0.063 0.000 1.010 272 S CB -0.129 63.106 63.200 0.058 0.000 0.891 272 S HN 0.315 nan 8.310 nan 0.000 0.442 273 I N 1.133 121.687 120.570 -0.025 0.000 2.500 273 I HA -0.023 4.147 4.170 -0.000 0.000 0.252 273 I C 2.631 178.708 176.117 -0.066 0.000 1.142 273 I CA 0.764 62.041 61.300 -0.038 0.000 1.451 273 I CB -0.780 37.183 38.000 -0.062 0.000 1.093 273 I HN 0.354 nan 8.210 nan 0.000 0.430 274 G N 0.080 108.788 108.800 -0.153 0.000 2.446 274 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 274 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 274 G C 1.461 176.305 174.900 -0.092 0.000 1.168 274 G CA 0.875 45.836 45.100 -0.232 0.000 0.771 274 G HN 0.421 nan 8.290 nan 0.000 0.551 275 H N 0.219 119.262 119.070 -0.045 0.000 2.389 275 H HA 0.103 4.659 4.556 -0.000 0.000 0.299 275 H C 2.953 178.286 175.328 0.008 0.000 1.081 275 H CA 0.535 56.592 56.048 0.014 0.000 1.345 275 H CB 0.169 29.965 29.762 0.056 0.000 1.393 275 H HN 0.430 nan 8.280 nan 0.000 0.520 276 A N 0.795 123.695 122.820 0.132 0.000 1.933 276 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 276 A C 2.300 179.918 177.584 0.058 0.000 1.175 276 A CA 1.320 53.405 52.037 0.079 0.000 0.628 276 A CB -0.532 18.501 19.000 0.055 0.000 0.814 276 A HN 0.340 nan 8.150 nan 0.000 0.444 277 I N -1.053 119.538 120.570 0.034 0.000 2.333 277 I HA -0.180 3.990 4.170 -0.000 0.000 0.246 277 I C 2.507 178.638 176.117 0.023 0.000 1.106 277 I CA 1.478 62.786 61.300 0.015 0.000 1.411 277 I CB -0.317 37.671 38.000 -0.020 0.000 1.082 277 I HN 0.493 nan 8.210 nan 0.000 0.420 278 E N 1.558 121.783 120.200 0.041 0.000 2.153 278 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 278 E C 2.178 178.811 176.600 0.055 0.000 0.988 278 E CA 1.224 57.661 56.400 0.062 0.000 0.811 278 E CB 0.017 29.801 29.700 0.139 0.000 0.746 278 E HN 0.482 nan 8.360 nan 0.000 0.466 279 A N 0.534 123.387 122.820 0.056 0.000 2.121 279 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 279 A C 1.851 179.450 177.584 0.025 0.000 1.154 279 A CA 0.712 52.771 52.037 0.036 0.000 0.679 279 A CB -0.129 18.895 19.000 0.040 0.000 0.795 279 A HN 0.283 nan 8.150 nan 0.000 0.458 280 I N -1.179 119.404 120.570 0.021 0.000 2.810 280 I HA 0.065 4.235 4.170 -0.000 0.000 0.262 280 I C 1.667 177.780 176.117 -0.007 0.000 1.131 280 I CA 0.845 62.146 61.300 0.002 0.000 1.453 280 I CB -0.942 37.058 38.000 -0.000 0.000 1.161 280 I HN 0.219 nan 8.210 nan 0.000 0.444 281 L N 0.364 121.589 121.223 0.003 0.000 2.629 281 L HA 0.109 4.449 4.340 -0.000 0.000 0.230 281 L C 0.964 177.838 176.870 0.006 0.000 1.151 281 L CA 0.057 54.898 54.840 0.001 0.000 0.924 281 L CB -0.266 41.795 42.059 0.003 0.000 1.137 281 L HN 0.126 nan 8.230 nan 0.000 0.457 282 T N 0.693 115.254 114.554 0.011 0.000 2.922 282 T HA 0.286 4.636 4.350 -0.000 0.000 0.285 282 T C -1.586 173.117 174.700 0.006 0.000 1.005 282 T CA -1.493 60.616 62.100 0.014 0.000 1.061 282 T CB 1.417 70.298 68.868 0.022 0.000 1.007 282 T HN -0.021 nan 8.240 nan 0.000 0.502 283 P HA 0.131 nan 4.420 nan 0.000 0.261 283 P C 0.699 178.005 177.300 0.011 0.000 1.268 283 P CA 0.188 63.294 63.100 0.010 0.000 0.833 283 P CB 0.404 32.108 31.700 0.007 0.000 1.231 284 Q N -0.032 119.773 119.800 0.008 0.000 2.152 284 Q HA -0.054 4.286 4.340 -0.000 0.000 0.206 284 Q C 0.964 176.971 176.000 0.010 0.000 0.985 284 Q CA 1.134 56.942 55.803 0.008 0.000 0.863 284 Q CB -0.332 28.410 28.738 0.006 0.000 0.904 284 Q HN 0.297 nan 8.270 nan 0.000 0.422 285 I N 0.879 121.455 120.570 0.010 0.000 2.377 285 I HA 0.225 4.395 4.170 -0.000 0.000 0.293 285 I C 0.048 176.174 176.117 0.017 0.000 0.987 285 I CA -0.834 60.471 61.300 0.009 0.000 1.185 285 I CB 0.935 38.935 38.000 0.000 0.000 1.341 285 I HN 0.072 nan 8.210 nan 0.000 0.455 286 L N 4.080 125.312 121.223 0.016 0.000 2.466 286 L HA 0.177 4.517 4.340 -0.000 0.000 0.257 286 L C 1.754 178.647 176.870 0.039 0.000 1.189 286 L CA -0.410 54.451 54.840 0.035 0.000 0.813 286 L CB 0.210 42.287 42.059 0.031 0.000 1.118 286 L HN 0.595 nan 8.230 nan 0.000 0.471 287 H N 1.470 120.520 119.070 -0.033 0.000 2.253 287 H HA -0.155 4.401 4.556 -0.000 0.000 0.296 287 H C 1.798 177.063 175.328 -0.105 0.000 1.074 287 H CA 2.114 58.129 56.048 -0.055 0.000 1.263 287 H CB -0.382 29.362 29.762 -0.029 0.000 1.363 287 H HN 0.755 nan 8.280 nan 0.000 0.489 288 G N 0.067 108.771 108.800 -0.160 0.000 2.505 288 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.220 288 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.220 288 G C 1.553 176.326 174.900 -0.212 0.000 1.145 288 G CA 1.155 46.118 45.100 -0.229 0.000 0.761 288 G HN 0.623 nan 8.290 nan 0.000 0.571 289 E N -0.507 119.616 120.200 -0.127 0.000 2.110 289 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 289 E C 2.620 179.135 176.600 -0.141 0.000 0.988 289 E CA 1.024 57.365 56.400 -0.099 0.000 0.804 289 E CB -0.253 29.419 29.700 -0.046 0.000 0.745 289 E HN 0.468 nan 8.360 nan 0.000 0.458 290 C N 0.488 119.683 119.300 -0.174 0.000 2.440 290 C HA -0.048 4.411 4.460 -0.000 0.000 0.278 290 C C 2.754 177.562 174.990 -0.304 0.000 1.295 290 C CA 0.136 59.039 59.018 -0.191 0.000 1.738 290 C CB -0.565 27.086 27.740 -0.148 0.000 1.987 290 C HN 0.249 nan 8.230 nan 0.000 0.492 291 V N 1.379 121.009 119.914 -0.474 0.000 2.427 291 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 291 V C 2.685 178.531 176.094 -0.414 0.000 1.051 291 V CA 2.066 64.005 62.300 -0.602 0.000 1.048 291 V CB -1.119 30.194 31.823 -0.850 0.000 0.666 291 V HN 0.591 nan 8.190 nan 0.000 0.456 292 A N 0.058 122.702 122.820 -0.294 0.000 1.902 292 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 292 A C 2.144 179.616 177.584 -0.187 0.000 1.181 292 A CA 1.959 53.874 52.037 -0.204 0.000 0.623 292 A CB -0.516 18.412 19.000 -0.121 0.000 0.818 292 A HN 0.516 nan 8.150 nan 0.000 0.443 293 I N -0.440 120.029 120.570 -0.168 0.000 2.394 293 I HA -0.147 4.023 4.170 -0.000 0.000 0.251 293 I C 2.583 178.601 176.117 -0.166 0.000 1.136 293 I CA 0.928 62.150 61.300 -0.130 0.000 1.425 293 I CB -0.481 37.460 38.000 -0.098 0.000 1.079 293 I HN 0.403 nan 8.210 nan 0.000 0.425 294 G N 0.652 109.309 108.800 -0.239 0.000 2.421 294 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 294 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 294 G C 1.734 176.417 174.900 -0.362 0.000 1.143 294 G CA 0.271 45.211 45.100 -0.267 0.000 0.784 294 G HN 0.204 nan 8.290 nan 0.000 0.541 295 M N 0.176 119.474 119.600 -0.504 0.000 2.175 295 M HA -0.032 4.448 4.480 -0.000 0.000 0.264 295 M C 2.626 178.729 176.300 -0.329 0.000 1.063 295 M CA 0.850 55.662 55.300 -0.814 0.000 1.119 295 M CB -0.238 31.812 32.600 -0.916 0.000 1.377 295 M HN 0.102 nan 8.290 nan 0.000 0.415 296 V N 0.510 120.322 119.914 -0.170 0.000 2.358 296 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 296 V C 2.150 178.233 176.094 -0.018 0.000 1.047 296 V CA 1.761 64.040 62.300 -0.035 0.000 1.035 296 V CB -0.636 31.171 31.823 -0.027 0.000 0.658 296 V HN 0.439 nan 8.190 nan 0.000 0.452 297 K N -0.383 119.982 120.400 -0.058 0.000 2.167 297 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 297 K C 2.153 178.750 176.600 -0.005 0.000 1.052 297 K CA 1.037 57.306 56.287 -0.030 0.000 0.956 297 K CB -0.056 32.416 32.500 -0.046 0.000 0.735 297 K HN 0.507 nan 8.250 nan 0.000 0.451 298 E N 0.390 120.574 120.200 -0.026 0.000 2.152 298 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 298 E C 1.922 178.634 176.600 0.188 0.000 0.983 298 E CA 0.742 57.177 56.400 0.059 0.000 0.818 298 E CB 0.062 29.761 29.700 -0.001 0.000 0.758 298 E HN 0.296 nan 8.360 nan 0.000 0.467 299 A N 1.408 124.362 122.820 0.222 0.000 1.873 299 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 299 A C 1.871 179.541 177.584 0.143 0.000 1.186 299 A CA 1.366 53.566 52.037 0.271 0.000 0.616 299 A CB -0.397 18.786 19.000 0.304 0.000 0.823 299 A HN 0.159 nan 8.150 nan 0.000 0.442 300 E N -0.711 119.547 120.200 0.098 0.000 2.160 300 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 300 E C 1.883 178.534 176.600 0.085 0.000 0.991 300 E CA 1.179 57.622 56.400 0.071 0.000 0.810 300 E CB -0.259 29.465 29.700 0.040 0.000 0.742 300 E HN 0.522 nan 8.360 nan 0.000 0.466 301 L N 0.827 122.100 121.223 0.084 0.000 2.093 301 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 301 L C 2.211 179.148 176.870 0.113 0.000 1.085 301 L CA 1.777 56.676 54.840 0.098 0.000 0.755 301 L CB -0.437 41.668 42.059 0.076 0.000 0.904 301 L HN 0.014 nan 8.230 nan 0.000 0.435 302 A N -0.307 122.566 122.820 0.088 0.000 1.933 302 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 302 A C 2.538 180.119 177.584 -0.004 0.000 1.175 302 A CA 1.744 53.797 52.037 0.026 0.000 0.628 302 A CB -0.638 18.384 19.000 0.037 0.000 0.814 302 A HN 0.531 nan 8.150 nan 0.000 0.444 303 R N -1.331 119.190 120.500 0.034 0.000 2.090 303 R HA -0.184 4.156 4.340 -0.000 0.000 0.228 303 R C 2.133 178.447 176.300 0.023 0.000 1.110 303 R CA 1.751 57.860 56.100 0.016 0.000 0.973 303 R CB -0.500 29.821 30.300 0.035 0.000 0.869 303 R HN 0.700 nan 8.270 nan 0.000 0.440 304 H N 0.579 119.639 119.070 -0.017 0.000 2.352 304 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 304 H C 1.627 176.937 175.328 -0.030 0.000 1.097 304 H CA 2.034 58.072 56.048 -0.017 0.000 1.311 304 H CB -0.155 29.603 29.762 -0.007 0.000 1.377 304 H HN 0.215 nan 8.280 nan 0.000 0.504 305 L N -0.535 120.623 121.223 -0.108 0.000 2.610 305 L HA 0.126 4.466 4.340 -0.000 0.000 0.232 305 L C 1.423 178.186 176.870 -0.178 0.000 1.149 305 L CA 0.511 55.247 54.840 -0.172 0.000 0.872 305 L CB -0.082 41.919 42.059 -0.097 0.000 0.992 305 L HN 0.670 nan 8.230 nan 0.000 0.447 306 G N 0.341 109.052 108.800 -0.148 0.000 2.182 306 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 306 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 306 G C 0.499 175.314 174.900 -0.141 0.000 1.042 306 G CA 0.469 45.495 45.100 -0.124 0.000 0.775 306 G HN 0.415 nan 8.290 nan 0.000 0.501 307 I N -1.624 118.842 120.570 -0.172 0.000 3.718 307 I HA 0.364 4.534 4.170 -0.000 0.000 0.297 307 I C 0.892 176.927 176.117 -0.137 0.000 1.220 307 I CA -0.022 61.135 61.300 -0.237 0.000 1.381 307 I CB 0.317 38.043 38.000 -0.457 0.000 1.238 307 I HN 0.225 nan 8.210 nan 0.000 0.448 308 L N 1.189 122.355 121.223 -0.095 0.000 2.329 308 L HA 0.482 4.822 4.340 -0.000 0.000 0.279 308 L C -0.204 176.641 176.870 -0.041 0.000 1.014 308 L CA -0.572 54.232 54.840 -0.060 0.000 0.814 308 L CB 1.091 43.130 42.059 -0.034 0.000 1.257 308 L HN -0.158 nan 8.230 nan 0.000 0.424 309 K N 2.192 122.567 120.400 -0.041 0.000 2.270 309 K HA 0.417 4.737 4.320 -0.000 0.000 0.276 309 K C 1.131 177.720 176.600 -0.019 0.000 1.023 309 K CA 0.888 57.157 56.287 -0.031 0.000 0.955 309 K CB 1.276 33.754 32.500 -0.036 0.000 0.975 309 K HN 0.754 nan 8.250 nan 0.000 0.471 310 G N 1.532 110.326 108.800 -0.010 0.000 2.442 310 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 310 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 310 G C 1.134 176.035 174.900 0.002 0.000 1.141 310 G CA 0.862 45.963 45.100 0.002 0.000 0.763 310 G HN 0.452 nan 8.290 nan 0.000 0.554 311 V N 1.245 121.154 119.914 -0.008 0.000 2.720 311 V HA -0.103 4.017 4.120 -0.000 0.000 0.256 311 V C 3.168 179.251 176.094 -0.017 0.000 1.082 311 V CA 1.779 64.074 62.300 -0.009 0.000 1.101 311 V CB -0.516 31.299 31.823 -0.015 0.000 0.693 311 V HN 0.495 nan 8.190 nan 0.000 0.479 312 A N -0.209 122.592 122.820 -0.032 0.000 1.898 312 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 312 A C 2.345 179.921 177.584 -0.013 0.000 1.183 312 A CA 1.621 53.622 52.037 -0.060 0.000 0.622 312 A CB -0.454 18.496 19.000 -0.084 0.000 0.824 312 A HN 0.334 nan 8.150 nan 0.000 0.444 313 V N -0.062 119.865 119.914 0.021 0.000 2.295 313 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 313 V C 2.748 178.882 176.094 0.066 0.000 1.049 313 V CA 2.328 64.665 62.300 0.061 0.000 1.024 313 V CB -1.023 30.834 31.823 0.056 0.000 0.648 313 V HN 0.525 nan 8.190 nan 0.000 0.447 314 S N -0.691 115.037 115.700 0.045 0.000 2.370 314 S HA -0.259 4.211 4.470 -0.000 0.000 0.226 314 S C 2.148 176.790 174.600 0.071 0.000 1.033 314 S CA 1.902 60.132 58.200 0.050 0.000 1.011 314 S CB -0.397 62.823 63.200 0.034 0.000 0.852 314 S HN 0.507 nan 8.310 nan 0.000 0.457 315 R N 0.480 121.017 120.500 0.061 0.000 2.081 315 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 315 R C 1.987 178.410 176.300 0.205 0.000 1.131 315 R CA 1.194 57.351 56.100 0.096 0.000 0.960 315 R CB -0.245 30.062 30.300 0.011 0.000 0.856 315 R HN 0.297 nan 8.270 nan 0.000 0.436 316 I N 0.292 120.979 120.570 0.196 0.000 2.179 316 I HA -0.223 3.946 4.170 -0.000 0.000 0.242 316 I C 2.385 178.655 176.117 0.254 0.000 1.088 316 I CA 1.130 62.632 61.300 0.336 0.000 1.357 316 I CB -1.129 37.053 38.000 0.302 0.000 1.051 316 I HN 0.038 nan 8.210 nan 0.000 0.409 317 V N 1.193 121.203 119.914 0.162 0.000 2.255 317 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 317 V C 2.637 178.798 176.094 0.112 0.000 1.051 317 V CA 1.626 63.993 62.300 0.113 0.000 1.018 317 V CB -0.697 31.171 31.823 0.076 0.000 0.641 317 V HN 0.343 nan 8.190 nan 0.000 0.445 318 K N -0.600 119.869 120.400 0.115 0.000 2.103 318 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 318 K C 2.286 178.952 176.600 0.110 0.000 1.048 318 K CA 1.840 58.185 56.287 0.096 0.000 0.930 318 K CB -1.252 31.302 32.500 0.091 0.000 0.716 318 K HN 0.598 nan 8.250 nan 0.000 0.444 319 C N 1.040 120.446 119.300 0.177 0.000 2.453 319 C HA -0.008 4.452 4.460 -0.000 0.000 0.277 319 C C 2.752 177.857 174.990 0.191 0.000 1.262 319 C CA 0.332 59.453 59.018 0.173 0.000 1.718 319 C CB -1.000 26.865 27.740 0.208 0.000 2.031 319 C HN 0.389 nan 8.230 nan 0.000 0.480 320 L N 1.128 122.457 121.223 0.177 0.000 2.083 320 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 320 L C 2.972 179.923 176.870 0.135 0.000 1.083 320 L CA 1.663 56.595 54.840 0.152 0.000 0.752 320 L CB -0.711 41.406 42.059 0.096 0.000 0.899 320 L HN 0.464 nan 8.230 nan 0.000 0.433 321 A N -0.054 122.823 122.820 0.096 0.000 1.930 321 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 321 A C 2.483 180.092 177.584 0.042 0.000 1.175 321 A CA 1.475 53.550 52.037 0.062 0.000 0.627 321 A CB -0.628 18.399 19.000 0.046 0.000 0.815 321 A HN 0.389 nan 8.150 nan 0.000 0.443 322 A N -2.174 120.654 122.820 0.014 0.000 2.125 322 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 322 A C 1.664 179.128 177.584 -0.200 0.000 1.156 322 A CA 1.255 53.230 52.037 -0.104 0.000 0.671 322 A CB -0.594 18.305 19.000 -0.170 0.000 0.794 322 A HN 0.587 nan 8.150 nan 0.000 0.459 323 Y N -1.239 119.076 120.300 0.024 0.000 2.485 323 Y HA 0.368 4.918 4.550 -0.000 0.000 0.260 323 Y C 1.698 177.624 175.900 0.044 0.000 1.173 323 Y CA 0.066 58.189 58.100 0.038 0.000 1.252 323 Y CB 0.310 38.793 38.460 0.038 0.000 1.123 323 Y HN 0.417 nan 8.280 nan 0.000 0.524 324 G N 0.535 109.417 108.800 0.136 0.000 2.141 324 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.242 324 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.242 324 G C -0.090 174.864 174.900 0.090 0.000 0.982 324 G CA -0.071 45.087 45.100 0.098 0.000 0.662 324 G HN 0.230 nan 8.290 nan 0.000 0.527 325 L N 1.929 123.212 121.223 0.099 0.000 2.357 325 L HA 0.491 4.831 4.340 -0.000 0.000 0.273 325 L C -1.331 175.560 176.870 0.035 0.000 1.080 325 L CA -2.258 52.617 54.840 0.058 0.000 0.803 325 L CB 1.377 43.467 42.059 0.052 0.000 1.174 325 L HN -0.026 nan 8.230 nan 0.000 0.443 326 P HA 0.092 nan 4.420 nan 0.000 0.274 326 P C -0.101 177.195 177.300 -0.007 0.000 1.231 326 P CA -0.244 62.857 63.100 0.002 0.000 0.790 326 P CB 1.129 32.824 31.700 -0.008 0.000 0.951 327 T N -2.969 111.584 114.554 -0.001 0.000 3.043 327 T HA 0.284 4.634 4.350 -0.000 0.000 0.272 327 T C 0.356 175.050 174.700 -0.010 0.000 0.990 327 T CA -0.171 61.927 62.100 -0.003 0.000 0.897 327 T CB -0.430 68.449 68.868 0.017 0.000 1.111 327 T HN 0.610 nan 8.240 nan 0.000 0.529 328 S N -0.123 115.570 115.700 -0.012 0.000 2.552 328 S HA 0.526 4.996 4.470 -0.000 0.000 0.272 328 S C 0.222 174.816 174.600 -0.011 0.000 1.150 328 S CA -0.988 57.205 58.200 -0.012 0.000 0.849 328 S CB 0.773 63.970 63.200 -0.004 0.000 1.113 328 S HN 0.070 nan 8.310 nan 0.000 0.458 329 L N 0.813 122.030 121.223 -0.010 0.000 2.362 329 L HA 0.082 4.422 4.340 -0.000 0.000 0.219 329 L C 1.767 178.639 176.870 0.004 0.000 1.134 329 L CA 0.732 55.571 54.840 -0.002 0.000 0.807 329 L CB -0.317 41.744 42.059 0.004 0.000 0.927 329 L HN 0.646 nan 8.230 nan 0.000 0.447 330 K N -0.242 120.158 120.400 0.000 0.000 2.437 330 K HA 0.059 4.379 4.320 -0.000 0.000 0.198 330 K C 0.117 176.718 176.600 0.003 0.000 1.024 330 K CA -0.077 56.211 56.287 0.001 0.000 1.148 330 K CB -0.141 32.358 32.500 -0.003 0.000 0.860 330 K HN 0.200 nan 8.250 nan 0.000 0.515 331 D N 0.827 121.229 120.400 0.003 0.000 2.443 331 D HA 0.018 4.658 4.640 -0.000 0.000 0.239 331 D C 0.994 177.298 176.300 0.007 0.000 1.136 331 D CA 0.086 54.089 54.000 0.005 0.000 0.879 331 D CB 1.386 42.188 40.800 0.004 0.000 1.195 331 D HN 0.129 nan 8.370 nan 0.000 0.443 332 A N 5.386 128.211 122.820 0.007 0.000 1.865 332 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 332 A C 2.117 179.707 177.584 0.009 0.000 1.191 332 A CA 1.401 53.442 52.037 0.008 0.000 0.623 332 A CB -0.266 18.738 19.000 0.007 0.000 0.826 332 A HN 0.737 nan 8.150 nan 0.000 0.444 333 R N -0.743 119.764 120.500 0.010 0.000 2.193 333 R HA 0.021 4.361 4.340 -0.000 0.000 0.229 333 R C 1.788 178.095 176.300 0.012 0.000 1.110 333 R CA 1.349 57.456 56.100 0.012 0.000 0.988 333 R CB -0.333 29.976 30.300 0.015 0.000 0.871 333 R HN 0.596 nan 8.270 nan 0.000 0.458 334 I N -0.152 120.424 120.570 0.010 0.000 2.585 334 I HA -0.114 4.056 4.170 -0.000 0.000 0.254 334 I C 2.056 178.180 176.117 0.012 0.000 1.129 334 I CA 0.469 61.775 61.300 0.009 0.000 1.455 334 I CB -0.036 37.967 38.000 0.005 0.000 1.111 334 I HN 0.046 nan 8.210 nan 0.000 0.433 335 R N 1.805 122.312 120.500 0.013 0.000 2.120 335 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 335 R C 2.034 178.343 176.300 0.016 0.000 1.123 335 R CA 1.123 57.233 56.100 0.016 0.000 0.975 335 R CB -0.576 29.732 30.300 0.013 0.000 0.866 335 R HN 0.506 nan 8.270 nan 0.000 0.446 336 K N 0.338 120.745 120.400 0.013 0.000 2.432 336 K HA 0.027 4.347 4.320 -0.000 0.000 0.196 336 K C 1.586 178.193 176.600 0.012 0.000 1.038 336 K CA 0.827 57.122 56.287 0.012 0.000 0.986 336 K CB 0.105 32.611 32.500 0.011 0.000 0.782 336 K HN 0.152 nan 8.250 nan 0.000 0.485 337 L N 1.464 122.694 121.223 0.012 0.000 2.638 337 L HA 0.075 4.415 4.340 -0.000 0.000 0.232 337 L C 1.445 178.321 176.870 0.011 0.000 1.099 337 L CA 0.273 55.119 54.840 0.011 0.000 0.883 337 L CB 0.332 42.398 42.059 0.012 0.000 1.136 337 L HN 0.221 nan 8.230 nan 0.000 0.492 338 T N -1.700 112.862 114.554 0.013 0.000 3.227 338 T HA 0.178 4.528 4.350 -0.000 0.000 0.257 338 T C 1.180 175.886 174.700 0.009 0.000 1.162 338 T CA 0.365 62.472 62.100 0.012 0.000 1.051 338 T CB -0.281 68.598 68.868 0.019 0.000 0.953 338 T HN 0.295 nan 8.240 nan 0.000 0.535 339 A N 0.775 123.601 122.820 0.010 0.000 2.415 339 A HA 0.120 4.440 4.320 -0.000 0.000 0.292 339 A C 1.673 179.261 177.584 0.008 0.000 1.452 339 A CA 0.885 52.926 52.037 0.007 0.000 0.750 339 A CB -2.204 16.797 19.000 0.002 0.000 1.099 339 A HN 2.097 nan 8.150 nan 0.000 0.391 340 G N -1.577 107.234 108.800 0.019 0.000 2.153 340 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.252 340 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.252 340 G C 0.046 174.959 174.900 0.023 0.000 0.994 340 G CA 1.210 46.327 45.100 0.030 0.000 0.698 340 G HN 1.149 nan 8.290 nan 0.000 0.521 341 K N 0.460 120.865 120.400 0.008 0.000 2.203 341 K HA 0.714 5.034 4.320 -0.000 0.000 0.251 341 K C 0.216 176.816 176.600 -0.001 0.000 0.944 341 K CA -0.852 55.400 56.287 -0.059 0.000 0.829 341 K CB 1.350 33.810 32.500 -0.066 0.000 1.125 341 K HN 0.577 nan 8.250 nan 0.000 0.430 342 H N -1.601 117.467 119.070 -0.004 0.000 2.977 342 H HA 0.425 4.981 4.556 -0.000 0.000 0.350 342 H C -1.215 174.111 175.328 -0.003 0.000 1.238 342 H CA -1.014 55.032 56.048 -0.004 0.000 1.124 342 H CB 0.926 30.685 29.762 -0.005 0.000 1.866 342 H HN 0.462 nan 8.280 nan 0.000 0.550 343 C N 2.591 121.985 119.300 0.156 0.000 2.239 343 C HA 0.391 4.851 4.460 -0.000 0.000 0.325 343 C C 0.845 175.920 174.990 0.142 0.000 1.231 343 C CA -0.506 58.567 59.018 0.092 0.000 1.652 343 C CB -0.473 27.300 27.740 0.055 0.000 2.284 343 C HN 0.692 nan 8.230 nan 0.000 0.499 344 S N 2.450 118.226 115.700 0.126 0.000 2.586 344 S HA 0.344 4.814 4.470 -0.000 0.000 0.274 344 S C 0.884 175.525 174.600 0.067 0.000 1.281 344 S CA -0.679 57.590 58.200 0.115 0.000 1.035 344 S CB 1.095 64.357 63.200 0.103 0.000 0.962 344 S HN 0.484 nan 8.310 nan 0.000 0.512 345 V N 1.409 121.354 119.914 0.052 0.000 2.469 345 V HA -0.163 3.957 4.120 -0.000 0.000 0.251 345 V C 1.868 177.994 176.094 0.052 0.000 1.064 345 V CA 2.020 64.345 62.300 0.041 0.000 1.066 345 V CB -0.828 31.010 31.823 0.025 0.000 0.667 345 V HN 0.844 nan 8.190 nan 0.000 0.461 346 D N -0.846 119.586 120.400 0.054 0.000 2.183 346 D HA -0.116 4.524 4.640 -0.000 0.000 0.203 346 D C 2.286 178.645 176.300 0.098 0.000 0.969 346 D CA 0.752 54.791 54.000 0.066 0.000 0.842 346 D CB -0.035 40.789 40.800 0.039 0.000 0.957 346 D HN 0.358 nan 8.370 nan 0.000 0.484 347 Q N 0.297 120.141 119.800 0.074 0.000 2.123 347 Q HA 0.071 4.411 4.340 -0.000 0.000 0.196 347 Q C 2.592 178.675 176.000 0.138 0.000 0.958 347 Q CA 0.244 56.103 55.803 0.092 0.000 0.841 347 Q CB -0.175 28.582 28.738 0.032 0.000 0.915 347 Q HN 0.347 nan 8.270 nan 0.000 0.455 348 L N -0.173 121.105 121.223 0.092 0.000 2.017 348 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 348 L C 2.365 179.284 176.870 0.083 0.000 1.073 348 L CA 0.909 55.794 54.840 0.076 0.000 0.745 348 L CB -0.407 41.681 42.059 0.047 0.000 0.894 348 L HN 0.230 nan 8.230 nan 0.000 0.432 349 M N -1.125 118.526 119.600 0.086 0.000 2.117 349 M HA -0.224 4.256 4.480 -0.000 0.000 0.262 349 M C 2.347 178.698 176.300 0.084 0.000 1.065 349 M CA 1.700 57.043 55.300 0.072 0.000 1.114 349 M CB -1.139 31.502 32.600 0.068 0.000 1.361 349 M HN 0.176 nan 8.290 nan 0.000 0.408 350 F N 1.919 121.873 119.950 0.007 0.000 2.102 350 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 350 F C 1.967 177.770 175.800 0.006 0.000 1.105 350 F CA 1.664 59.667 58.000 0.005 0.000 1.239 350 F CB -0.417 38.584 39.000 0.002 0.000 0.991 350 F HN 0.211 nan 8.300 nan 0.000 0.474 351 N N 0.386 119.158 118.700 0.121 0.000 2.166 351 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 351 N C 1.863 177.339 175.510 -0.056 0.000 1.019 351 N CA 1.741 54.808 53.050 0.029 0.000 0.856 351 N CB -0.504 38.045 38.487 0.104 0.000 0.993 351 N HN 0.382 nan 8.380 nan 0.000 0.426 352 M N -0.036 119.548 119.600 -0.027 0.000 2.446 352 M HA -0.020 4.460 4.480 -0.000 0.000 0.263 352 M C 1.744 178.005 176.300 -0.065 0.000 1.066 352 M CA 0.708 55.995 55.300 -0.021 0.000 1.087 352 M CB -0.150 32.453 32.600 0.004 0.000 1.406 352 M HN 0.135 nan 8.290 nan 0.000 0.459 353 A N 0.089 122.820 122.820 -0.149 0.000 2.066 353 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 353 A C 1.875 179.365 177.584 -0.156 0.000 1.157 353 A CA 0.838 52.774 52.037 -0.170 0.000 0.670 353 A CB -0.489 18.346 19.000 -0.276 0.000 0.804 353 A HN 0.481 nan 8.150 nan 0.000 0.453 354 L N 0.089 121.213 121.223 -0.165 0.000 2.591 354 L HA 0.045 4.385 4.340 -0.000 0.000 0.228 354 L C 0.537 177.367 176.870 -0.066 0.000 1.133 354 L CA -0.169 54.598 54.840 -0.121 0.000 0.880 354 L CB -0.104 41.882 42.059 -0.123 0.000 1.033 354 L HN 0.341 nan 8.230 nan 0.000 0.450 355 D N 1.356 121.735 120.400 -0.036 0.000 2.417 355 D HA -0.060 4.580 4.640 -0.000 0.000 0.250 355 D C 0.616 176.917 176.300 0.001 0.000 1.166 355 D CA 0.167 54.175 54.000 0.012 0.000 0.881 355 D CB 1.039 41.866 40.800 0.045 0.000 1.164 355 D HN 0.164 nan 8.370 nan 0.000 0.467 356 K N 2.692 123.096 120.400 0.007 0.000 2.574 356 K HA -0.074 4.246 4.320 -0.000 0.000 0.193 356 K C 1.436 178.040 176.600 0.007 0.000 1.035 356 K CA 0.573 56.858 56.287 -0.005 0.000 0.982 356 K CB 0.447 32.938 32.500 -0.015 0.000 0.795 356 K HN 0.346 nan 8.250 nan 0.000 0.491 357 K N 0.425 120.840 120.400 0.024 0.000 2.323 357 K HA 0.045 4.364 4.320 -0.000 0.000 0.197 357 K C 0.120 176.730 176.600 0.017 0.000 1.043 357 K CA -0.057 56.245 56.287 0.024 0.000 0.997 357 K CB 0.148 32.672 32.500 0.041 0.000 0.807 357 K HN 0.104 nan 8.250 nan 0.000 0.497 358 N N 2.872 121.579 118.700 0.012 0.000 2.357 358 N HA -0.111 4.629 4.740 -0.000 0.000 0.257 358 N C -0.341 175.170 175.510 0.002 0.000 1.250 358 N CA 0.686 53.740 53.050 0.006 0.000 0.862 358 N CB 0.436 38.919 38.487 -0.006 0.000 1.066 358 N HN 0.104 nan 8.380 nan 0.000 0.468 359 D N 1.684 122.087 120.400 0.005 0.000 2.558 359 D HA 0.354 4.994 4.640 -0.000 0.000 0.221 359 D C 1.086 177.385 176.300 -0.000 0.000 1.143 359 D CA 0.299 54.301 54.000 0.003 0.000 1.010 359 D CB -0.470 40.334 40.800 0.007 0.000 1.068 359 D HN 0.677 nan 8.370 nan 0.000 0.511 360 G N 4.037 112.834 108.800 -0.006 0.000 2.509 360 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.256 360 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.256 360 G C -1.327 173.566 174.900 -0.012 0.000 1.152 360 G CA -0.069 45.026 45.100 -0.008 0.000 0.951 360 G HN 0.443 nan 8.290 nan 0.000 0.559 361 P HA 0.157 nan 4.420 nan 0.000 0.245 361 P C 0.236 177.532 177.300 -0.006 0.000 1.206 361 P CA 0.669 63.762 63.100 -0.012 0.000 0.781 361 P CB 0.049 31.744 31.700 -0.009 0.000 0.994 362 K N 1.683 122.084 120.400 0.001 0.000 2.338 362 K HA 0.176 4.496 4.320 -0.000 0.000 0.290 362 K C 0.291 176.898 176.600 0.012 0.000 1.069 362 K CA -0.132 56.161 56.287 0.010 0.000 0.941 362 K CB 0.580 33.089 32.500 0.015 0.000 1.023 362 K HN 0.065 nan 8.250 nan 0.000 0.477 363 K N 3.399 123.808 120.400 0.015 0.000 2.379 363 K HA 0.077 4.397 4.320 -0.000 0.000 0.284 363 K C -0.300 176.322 176.600 0.036 0.000 1.044 363 K CA 0.176 56.475 56.287 0.020 0.000 0.974 363 K CB 0.601 33.112 32.500 0.018 0.000 0.962 363 K HN 0.302 nan 8.250 nan 0.000 0.474 364 K N 3.728 124.153 120.400 0.040 0.000 2.244 364 K HA 0.483 4.803 4.320 -0.000 0.000 0.260 364 K C -0.445 176.197 176.600 0.070 0.000 0.951 364 K CA -0.444 55.876 56.287 0.055 0.000 0.826 364 K CB 1.266 33.794 32.500 0.047 0.000 1.108 364 K HN 0.410 nan 8.250 nan 0.000 0.433 365 I N 1.922 122.546 120.570 0.091 0.000 2.647 365 I HA 0.235 4.405 4.170 -0.000 0.000 0.295 365 I C -0.404 175.807 176.117 0.158 0.000 1.078 365 I CA -1.467 59.903 61.300 0.116 0.000 1.048 365 I CB 2.320 40.384 38.000 0.107 0.000 1.239 365 I HN 0.192 nan 8.210 nan 0.000 0.421 366 V N 6.228 126.272 119.914 0.217 0.000 2.470 366 V HA 0.204 4.324 4.120 -0.000 0.000 0.276 366 V C 0.044 176.320 176.094 0.302 0.000 1.040 366 V CA -0.019 62.439 62.300 0.265 0.000 1.008 366 V CB 0.493 32.533 31.823 0.363 0.000 0.990 366 V HN 0.380 nan 8.190 nan 0.000 0.477 367 L N 6.501 127.835 121.223 0.185 0.000 2.313 367 L HA 0.560 4.900 4.340 -0.000 0.000 0.283 367 L C -0.409 176.477 176.870 0.027 0.000 1.013 367 L CA -0.400 54.516 54.840 0.126 0.000 0.816 367 L CB 1.609 43.719 42.059 0.086 0.000 1.236 367 L HN 0.417 nan 8.230 nan 0.000 0.419 368 L N 2.169 123.331 121.223 -0.103 0.000 2.307 368 L HA 0.296 4.636 4.340 -0.000 0.000 0.282 368 L C 1.182 177.994 176.870 -0.098 0.000 1.051 368 L CA -0.180 54.539 54.840 -0.201 0.000 0.804 368 L CB 1.914 43.699 42.059 -0.457 0.000 1.197 368 L HN 0.789 nan 8.230 nan 0.000 0.431 369 S N 1.174 116.848 115.700 -0.044 0.000 2.548 369 S HA 0.476 4.946 4.470 -0.000 0.000 0.215 369 S C 0.398 174.960 174.600 -0.063 0.000 0.976 369 S CA 0.178 58.364 58.200 -0.024 0.000 0.908 369 S CB 0.348 63.602 63.200 0.090 0.000 0.781 369 S HN 0.755 nan 8.310 nan 0.000 0.519 370 A N 0.418 123.173 122.820 -0.108 0.000 2.569 370 A HA 0.502 4.822 4.320 -0.000 0.000 0.292 370 A C -1.009 176.455 177.584 -0.201 0.000 1.032 370 A CA -0.998 50.960 52.037 -0.132 0.000 0.669 370 A CB -0.062 18.881 19.000 -0.096 0.000 1.290 370 A HN 0.317 nan 8.150 nan 0.000 0.422 371 I N 1.894 122.318 120.570 -0.244 0.000 2.769 371 I HA 0.301 4.471 4.170 -0.000 0.000 0.285 371 I C 1.484 177.454 176.117 -0.246 0.000 1.173 371 I CA 1.995 63.090 61.300 -0.343 0.000 1.389 371 I CB -0.018 37.667 38.000 -0.526 0.000 1.404 371 I HN 1.570 nan 8.210 nan 0.000 0.544 372 G N 3.895 112.560 108.800 -0.226 0.000 2.132 372 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.234 372 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.234 372 G C 0.174 174.998 174.900 -0.128 0.000 0.989 372 G CA -0.100 44.911 45.100 -0.148 0.000 0.676 372 G HN 0.588 nan 8.290 nan 0.000 0.522 373 T N 1.194 115.659 114.554 -0.149 0.000 3.348 373 T HA 0.490 4.840 4.350 -0.000 0.000 0.328 373 T C -2.942 171.697 174.700 -0.100 0.000 0.913 373 T CA -0.727 61.314 62.100 -0.098 0.000 1.043 373 T CB 3.106 71.930 68.868 -0.072 0.000 1.021 373 T HN 0.051 nan 8.240 nan 0.000 0.461 374 P HA 0.176 nan 4.420 nan 0.000 0.274 374 P C 0.125 177.446 177.300 0.034 0.000 1.231 374 P CA -0.532 62.537 63.100 -0.051 0.000 0.790 374 P CB 0.699 32.379 31.700 -0.033 0.000 0.951 375 Y N 2.094 122.352 120.300 -0.069 0.000 2.200 375 Y HA -0.036 4.514 4.550 -0.000 0.000 0.290 375 Y C 0.476 176.362 175.900 -0.024 0.000 1.137 375 Y CA 1.608 59.683 58.100 -0.041 0.000 1.163 375 Y CB 0.276 38.719 38.460 -0.027 0.000 0.988 375 Y HN 0.365 nan 8.280 nan 0.000 0.518 376 E N -1.570 118.561 120.200 -0.115 0.000 2.392 376 E HA 0.220 4.570 4.350 -0.000 0.000 0.269 376 E C 0.033 176.593 176.600 -0.067 0.000 0.924 376 E CA 0.071 56.357 56.400 -0.189 0.000 0.784 376 E CB 1.636 31.231 29.700 -0.175 0.000 1.292 376 E HN 0.065 nan 8.360 nan 0.000 0.447 377 T N -0.968 113.549 114.554 -0.063 0.000 3.434 377 T HA 0.144 4.494 4.350 -0.000 0.000 0.249 377 T C 0.320 175.009 174.700 -0.018 0.000 1.050 377 T CA -0.137 61.947 62.100 -0.026 0.000 0.952 377 T CB -0.580 68.273 68.868 -0.025 0.000 1.046 377 T HN 0.516 nan 8.240 nan 0.000 0.590 378 R N -1.485 119.009 120.500 -0.009 0.000 2.921 378 R HA 0.697 5.037 4.340 -0.000 0.000 0.268 378 R C -1.611 174.710 176.300 0.036 0.000 1.008 378 R CA -1.053 55.051 56.100 0.007 0.000 0.876 378 R CB 0.438 30.735 30.300 -0.005 0.000 1.395 378 R HN 0.031 nan 8.270 nan 0.000 0.443 379 A N 1.272 124.120 122.820 0.046 0.000 2.401 379 A HA 0.509 4.829 4.320 -0.000 0.000 0.259 379 A C -0.374 177.257 177.584 0.077 0.000 1.103 379 A CA -0.389 51.693 52.037 0.075 0.000 0.789 379 A CB 0.562 19.603 19.000 0.069 0.000 1.035 379 A HN 0.579 nan 8.150 nan 0.000 0.491 380 S N 0.575 116.344 115.700 0.114 0.000 2.585 380 S HA 0.426 4.896 4.470 -0.000 0.000 0.277 380 S C 0.041 174.700 174.600 0.098 0.000 1.241 380 S CA -0.649 57.628 58.200 0.128 0.000 1.041 380 S CB 1.424 64.757 63.200 0.220 0.000 0.987 380 S HN 0.550 nan 8.310 nan 0.000 0.512 381 V N 3.232 123.196 119.914 0.083 0.000 2.508 381 V HA 0.294 4.414 4.120 -0.000 0.000 0.281 381 V C -0.078 176.057 176.094 0.069 0.000 1.041 381 V CA -0.157 62.181 62.300 0.064 0.000 1.016 381 V CB 0.794 32.647 31.823 0.049 0.000 0.984 381 V HN 0.651 nan 8.190 nan 0.000 0.478 382 V N 3.900 123.850 119.914 0.060 0.000 2.735 382 V HA 0.739 4.859 4.120 -0.000 0.000 0.310 382 V C 0.327 176.449 176.094 0.046 0.000 1.061 382 V CA -0.778 61.557 62.300 0.059 0.000 0.913 382 V CB 1.998 33.859 31.823 0.064 0.000 1.005 382 V HN 0.987 nan 8.190 nan 0.000 0.428 383 A N 2.828 125.677 122.820 0.047 0.000 2.371 383 A HA 0.374 4.694 4.320 -0.000 0.000 0.257 383 A C 1.167 178.772 177.584 0.035 0.000 1.089 383 A CA -0.381 51.679 52.037 0.039 0.000 0.794 383 A CB 0.061 19.086 19.000 0.041 0.000 1.029 383 A HN 0.898 nan 8.150 nan 0.000 0.488 384 N N 1.480 120.195 118.700 0.026 0.000 2.061 384 N HA -0.244 4.496 4.740 -0.000 0.000 0.193 384 N C 1.643 177.164 175.510 0.017 0.000 1.030 384 N CA 1.927 54.989 53.050 0.021 0.000 0.856 384 N CB -0.331 38.168 38.487 0.019 0.000 1.023 384 N HN 0.924 nan 8.380 nan 0.000 0.424 385 E N 1.094 121.307 120.200 0.022 0.000 2.130 385 E HA -0.206 4.143 4.350 -0.000 0.000 0.196 385 E C 0.751 177.355 176.600 0.007 0.000 0.998 385 E CA 1.247 57.658 56.400 0.018 0.000 0.806 385 E CB -0.269 29.449 29.700 0.031 0.000 0.738 385 E HN 0.312 nan 8.360 nan 0.000 0.459 386 D N 0.848 121.267 120.400 0.032 0.000 2.183 386 D HA -0.025 4.615 4.640 -0.000 0.000 0.203 386 D C 2.185 178.452 176.300 -0.055 0.000 0.969 386 D CA 0.826 54.842 54.000 0.026 0.000 0.842 386 D CB 0.005 40.890 40.800 0.142 0.000 0.957 386 D HN 0.330 nan 8.370 nan 0.000 0.484 387 I N 0.750 121.311 120.570 -0.015 0.000 2.353 387 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 387 I C 2.499 178.590 176.117 -0.044 0.000 1.119 387 I CA 0.641 61.928 61.300 -0.021 0.000 1.417 387 I CB -0.080 37.923 38.000 0.005 0.000 1.078 387 I HN -0.160 nan 8.210 nan 0.000 0.421 388 R N 0.535 121.013 120.500 -0.037 0.000 2.127 388 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 388 R C 2.367 178.627 176.300 -0.067 0.000 1.134 388 R CA 1.781 57.859 56.100 -0.035 0.000 0.975 388 R CB -0.526 29.763 30.300 -0.019 0.000 0.865 388 R HN 0.436 nan 8.270 nan 0.000 0.447 389 V N -0.779 119.059 119.914 -0.128 0.000 2.490 389 V HA -0.117 4.003 4.120 -0.000 0.000 0.250 389 V C 1.829 177.838 176.094 -0.141 0.000 1.061 389 V CA 1.756 63.950 62.300 -0.177 0.000 1.064 389 V CB -0.497 31.095 31.823 -0.385 0.000 0.670 389 V HN 0.198 nan 8.190 nan 0.000 0.461 390 V N -3.297 116.543 119.914 -0.123 0.000 3.444 390 V HA 0.468 4.588 4.120 -0.000 0.000 0.308 390 V C 0.763 176.831 176.094 -0.043 0.000 1.371 390 V CA -0.308 61.948 62.300 -0.073 0.000 1.141 390 V CB -0.472 31.317 31.823 -0.057 0.000 1.037 390 V HN 0.325 nan 8.190 nan 0.000 0.433 391 L N 0.000 121.200 121.223 -0.039 0.000 2.949 391 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 391 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 391 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 391 L HN 0.000 nan 8.230 nan 0.000 0.502