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 1nr5_1_B DATA FIRST_RESID 4 DATA SEQUENCE PTKISILGRE SIIADFGLWR NYVAKDLISD CSSTTYVLVT DTNIGSIYTP DATA SEQUENCE SFEEAFRKRA AEITPSPRLL IYNRPPGEVS KSRQTKADIE DWMLSQNPPC DATA SEQUENCE GRDTVVIALG GGVIGDLTGF VASTYMRGVR YVQVPTTLLA MVDSSIGGKT DATA SEQUENCE AIDTPLGKNL IGAIWQPTKI YIDLEFLETL PVREFINGMA EVIKTAAISS DATA SEQUENCE EEEFTALEEN AETILKAVRR EVTPGEHRFE GTEEILKARI LASARHKAYV DATA SEQUENCE VSADEREGGL RNLLNWGHSI GHAIEAILTP QILHGECVAI GMVKEAELAR DATA SEQUENCE HLGILKGVAV SRIVKCLAAY GLPTSLKDAR IRKLTAGKHC SVDQLMFNMA DATA SEQUENCE LDKKNDGPKK KIVLLSAIGT PYETRASVVA NEDIRVVLAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.274 177.300 -0.043 0.000 1.155 4 P CA 0.000 63.065 63.100 -0.058 0.000 0.800 4 P CB 0.000 31.613 31.700 -0.145 0.000 0.726 5 T N 1.241 115.763 114.554 -0.054 0.000 2.817 5 T HA 0.462 4.812 4.350 0.000 0.000 0.293 5 T C -0.107 174.566 174.700 -0.046 0.000 0.964 5 T CA -0.329 61.746 62.100 -0.042 0.000 1.085 5 T CB 0.705 69.545 68.868 -0.046 0.000 0.921 5 T HN 0.250 nan 8.240 nan 0.000 0.502 6 K N 2.789 123.171 120.400 -0.030 0.000 2.270 6 K HA 0.661 4.981 4.320 0.000 0.000 0.255 6 K C -0.800 175.782 176.600 -0.029 0.000 0.936 6 K CA -0.645 55.624 56.287 -0.030 0.000 0.809 6 K CB 1.969 34.460 32.500 -0.015 0.000 1.131 6 K HN 0.483 nan 8.250 nan 0.000 0.427 7 I N 1.427 121.975 120.570 -0.038 0.000 2.499 7 I HA 0.202 4.372 4.170 0.000 0.000 0.288 7 I C -0.420 175.674 176.117 -0.038 0.000 1.048 7 I CA -0.723 60.557 61.300 -0.033 0.000 1.062 7 I CB 2.260 40.238 38.000 -0.035 0.000 1.238 7 I HN 0.495 nan 8.210 nan 0.000 0.426 8 S N 6.256 121.940 115.700 -0.028 0.000 2.586 8 S HA 0.640 5.111 4.470 0.000 0.000 0.274 8 S C -0.439 174.139 174.600 -0.037 0.000 1.281 8 S CA -0.381 57.799 58.200 -0.033 0.000 1.035 8 S CB 1.329 64.517 63.200 -0.021 0.000 0.962 8 S HN 0.503 nan 8.310 nan 0.000 0.512 9 I N 2.860 123.398 120.570 -0.053 0.000 2.610 9 I HA 0.313 4.483 4.170 0.000 0.000 0.289 9 I C -0.909 175.166 176.117 -0.070 0.000 1.163 9 I CA -0.882 60.381 61.300 -0.062 0.000 1.044 9 I CB 0.874 38.830 38.000 -0.075 0.000 1.251 9 I HN 0.714 nan 8.210 nan 0.000 0.424 10 L N 7.940 129.122 121.223 -0.069 0.000 3.660 10 L HA -0.237 4.104 4.340 0.000 0.000 0.440 10 L C 1.073 177.907 176.870 -0.060 0.000 1.262 10 L CA 0.874 55.673 54.840 -0.070 0.000 0.837 10 L CB -1.766 40.244 42.059 -0.082 0.000 1.689 10 L HN 1.143 nan 8.230 nan 0.000 0.890 11 G N -0.875 107.897 108.800 -0.047 0.000 2.166 11 G HA2 -0.337 3.623 3.960 0.000 0.000 0.260 11 G HA3 -0.337 3.623 3.960 0.000 0.000 0.260 11 G C 0.168 175.043 174.900 -0.041 0.000 0.986 11 G CA 0.740 45.817 45.100 -0.038 0.000 0.683 11 G HN 0.473 nan 8.290 nan 0.000 0.527 12 R N -0.068 120.402 120.500 -0.051 0.000 2.621 12 R HA 0.560 4.900 4.340 0.000 0.000 0.292 12 R C -0.116 176.151 176.300 -0.054 0.000 0.969 12 R CA -0.784 55.283 56.100 -0.055 0.000 0.887 12 R CB 1.030 31.285 30.300 -0.075 0.000 1.180 12 R HN 0.208 nan 8.270 nan 0.000 0.450 13 E N 1.457 121.630 120.200 -0.044 0.000 2.261 13 E HA 0.054 4.404 4.350 0.000 0.000 0.308 13 E C -0.148 176.416 176.600 -0.060 0.000 1.400 13 E CA 0.007 56.382 56.400 -0.041 0.000 1.542 13 E CB 0.063 29.751 29.700 -0.020 0.000 1.369 13 E HN 0.689 nan 8.360 nan 0.000 0.493 14 S N 1.052 116.698 115.700 -0.089 0.000 2.524 14 S HA 0.141 4.611 4.470 0.000 0.000 0.216 14 S C 0.783 175.279 174.600 -0.173 0.000 0.987 14 S CA -0.265 57.854 58.200 -0.135 0.000 0.909 14 S CB 0.140 63.245 63.200 -0.157 0.000 0.781 14 S HN 0.268 nan 8.310 nan 0.000 0.521 15 I N 2.362 122.854 120.570 -0.130 0.000 2.315 15 I HA 0.413 4.583 4.170 0.000 0.000 0.291 15 I C -0.748 175.307 176.117 -0.103 0.000 1.006 15 I CA -0.522 60.700 61.300 -0.131 0.000 1.265 15 I CB 1.126 39.069 38.000 -0.096 0.000 1.387 15 I HN 0.126 nan 8.210 nan 0.000 0.475 16 I N 6.252 126.756 120.570 -0.110 0.000 2.410 16 I HA 0.573 4.743 4.170 0.000 0.000 0.286 16 I C -0.142 175.940 176.117 -0.058 0.000 1.009 16 I CA -0.365 60.895 61.300 -0.067 0.000 1.111 16 I CB 1.788 39.782 38.000 -0.011 0.000 1.262 16 I HN 0.598 nan 8.210 nan 0.000 0.443 17 A N 4.640 127.408 122.820 -0.087 0.000 2.343 17 A HA 0.870 5.190 4.320 0.000 0.000 0.316 17 A C -1.106 176.388 177.584 -0.149 0.000 1.104 17 A CA -0.266 51.704 52.037 -0.111 0.000 0.768 17 A CB 1.681 20.610 19.000 -0.117 0.000 1.213 17 A HN 0.664 nan 8.150 nan 0.000 0.456 18 D N 0.027 120.309 120.400 -0.195 0.000 2.808 18 D HA 0.354 4.994 4.640 0.000 0.000 0.294 18 D C -1.773 174.372 176.300 -0.259 0.000 1.278 18 D CA -0.380 53.498 54.000 -0.202 0.000 0.756 18 D CB 0.461 41.192 40.800 -0.115 0.000 1.271 18 D HN 0.216 nan 8.370 nan 0.000 0.425 19 F N 0.959 120.884 119.950 -0.042 0.000 2.411 19 F HA 0.508 5.035 4.527 0.000 0.000 0.350 19 F C 1.676 177.450 175.800 -0.043 0.000 1.114 19 F CA 0.940 58.910 58.000 -0.049 0.000 1.135 19 F CB 1.605 40.575 39.000 -0.050 0.000 1.120 19 F HN 0.569 nan 8.300 nan 0.000 0.495 20 G N 2.964 111.837 108.800 0.122 0.000 2.141 20 G HA2 -0.272 3.688 3.960 0.000 0.000 0.242 20 G HA3 -0.272 3.688 3.960 0.000 0.000 0.242 20 G C 1.026 175.981 174.900 0.092 0.000 0.982 20 G CA 0.218 45.371 45.100 0.088 0.000 0.662 20 G HN 0.664 nan 8.290 nan 0.000 0.527 21 L N -1.020 120.243 121.223 0.067 0.000 2.079 21 L HA -0.090 4.250 4.340 0.000 0.000 0.210 21 L C 2.626 179.625 176.870 0.215 0.000 1.081 21 L CA 2.102 57.005 54.840 0.105 0.000 0.752 21 L CB -0.371 41.720 42.059 0.054 0.000 0.896 21 L HN 0.601 nan 8.230 nan 0.000 0.433 22 W N 1.528 122.803 121.300 -0.042 0.000 2.358 22 W HA -0.197 4.463 4.660 0.000 0.000 0.303 22 W C 2.606 179.183 176.519 0.097 0.000 1.208 22 W CA 1.240 58.585 57.345 -0.001 0.000 1.274 22 W CB -0.045 29.334 29.460 -0.136 0.000 1.138 22 W HN 0.101 nan 8.180 nan 0.000 0.515 23 R N 0.101 120.687 120.500 0.143 0.000 2.066 23 R HA -0.133 4.208 4.340 0.000 0.000 0.232 23 R C 0.744 177.051 176.300 0.012 0.000 1.131 23 R CA 1.731 57.859 56.100 0.047 0.000 0.955 23 R CB -0.598 29.760 30.300 0.097 0.000 0.851 23 R HN 0.417 nan 8.270 nan 0.000 0.432 24 N N -2.207 116.532 118.700 0.065 0.000 2.646 24 N HA 0.073 4.813 4.740 0.000 0.000 0.303 24 N C -0.646 174.947 175.510 0.138 0.000 1.921 24 N CA -0.236 52.849 53.050 0.059 0.000 0.872 24 N CB 0.721 39.242 38.487 0.057 0.000 1.327 24 N HN 0.114 nan 8.380 nan 0.000 0.492 25 Y N -0.409 119.870 120.300 -0.036 0.000 3.004 25 Y HA 0.123 4.673 4.550 0.000 0.000 0.236 25 Y C 1.339 177.187 175.900 -0.086 0.000 1.097 25 Y CA 0.168 58.249 58.100 -0.031 0.000 1.351 25 Y CB 0.149 38.614 38.460 0.008 0.000 1.406 25 Y HN -0.033 nan 8.280 nan 0.000 0.460 26 V N 1.742 121.687 119.914 0.051 0.000 2.255 26 V HA -0.343 3.777 4.120 0.000 0.000 0.247 26 V C 2.598 178.661 176.094 -0.052 0.000 1.051 26 V CA 2.470 64.655 62.300 -0.192 0.000 1.018 26 V CB -1.581 30.109 31.823 -0.221 0.000 0.641 26 V HN 0.539 nan 8.190 nan 0.000 0.445 27 A N 0.059 122.893 122.820 0.023 0.000 1.873 27 A HA -0.330 3.990 4.320 0.000 0.000 0.218 27 A C 2.371 179.870 177.584 -0.141 0.000 1.193 27 A CA 2.551 54.556 52.037 -0.054 0.000 0.629 27 A CB -0.645 18.195 19.000 -0.267 0.000 0.826 27 A HN 0.563 nan 8.150 nan 0.000 0.447 28 K N -0.647 119.639 120.400 -0.189 0.000 2.063 28 K HA -0.264 4.056 4.320 0.000 0.000 0.208 28 K C 1.716 178.205 176.600 -0.185 0.000 1.048 28 K CA 2.091 58.253 56.287 -0.209 0.000 0.928 28 K CB -0.306 32.055 32.500 -0.232 0.000 0.713 28 K HN 0.436 nan 8.250 nan 0.000 0.442 29 D N 0.266 120.533 120.400 -0.222 0.000 2.144 29 D HA -0.094 4.546 4.640 0.000 0.000 0.200 29 D C 2.023 178.361 176.300 0.064 0.000 0.978 29 D CA 0.817 54.749 54.000 -0.113 0.000 0.833 29 D CB 0.099 40.851 40.800 -0.080 0.000 0.961 29 D HN 0.218 nan 8.370 nan 0.000 0.470 30 L N 0.188 121.469 121.223 0.097 0.000 2.017 30 L HA -0.140 4.200 4.340 0.000 0.000 0.208 30 L C 2.226 179.202 176.870 0.176 0.000 1.073 30 L CA 0.517 55.478 54.840 0.202 0.000 0.745 30 L CB -0.351 41.828 42.059 0.199 0.000 0.894 30 L HN 0.186 nan 8.230 nan 0.000 0.432 31 I N -0.162 120.420 120.570 0.020 0.000 2.454 31 I HA -0.232 3.938 4.170 0.000 0.000 0.254 31 I C 2.646 178.802 176.117 0.064 0.000 1.156 31 I CA 1.830 63.145 61.300 0.025 0.000 1.433 31 I CB -1.159 36.752 38.000 -0.148 0.000 1.082 31 I HN 0.400 nan 8.210 nan 0.000 0.432 32 S N -0.526 115.196 115.700 0.036 0.000 2.460 32 S HA 0.007 4.477 4.470 0.000 0.000 0.226 32 S C 1.431 176.068 174.600 0.062 0.000 1.057 32 S CA 0.252 58.471 58.200 0.032 0.000 0.948 32 S CB -0.058 63.136 63.200 -0.009 0.000 0.822 32 S HN 0.240 nan 8.310 nan 0.000 0.512 33 D N 0.310 120.762 120.400 0.086 0.000 2.346 33 D HA 0.245 4.885 4.640 0.000 0.000 0.206 33 D C -0.079 176.291 176.300 0.116 0.000 1.001 33 D CA 0.378 54.434 54.000 0.092 0.000 0.871 33 D CB 0.375 41.235 40.800 0.100 0.000 0.943 33 D HN 0.412 nan 8.370 nan 0.000 0.518 34 C N 0.861 120.264 119.300 0.171 0.000 3.163 34 C HA 0.393 4.853 4.460 0.000 0.000 0.228 34 C C 0.450 175.578 174.990 0.230 0.000 1.593 34 C CA -1.283 57.852 59.018 0.195 0.000 1.489 34 C CB -1.105 26.793 27.740 0.264 0.000 2.294 34 C HN 0.082 nan 8.230 nan 0.000 0.508 35 S N 1.865 117.663 115.700 0.165 0.000 2.575 35 S HA 0.332 4.803 4.470 0.000 0.000 0.295 35 S C 0.141 174.796 174.600 0.091 0.000 1.267 35 S CA 0.950 59.244 58.200 0.156 0.000 1.074 35 S CB 0.229 63.486 63.200 0.093 0.000 0.829 35 S HN 0.830 nan 8.310 nan 0.000 0.497 36 S N 1.995 117.740 115.700 0.076 0.000 2.611 36 S HA 0.479 4.949 4.470 0.000 0.000 0.268 36 S C 0.705 175.280 174.600 -0.042 0.000 1.156 36 S CA 0.011 58.154 58.200 -0.095 0.000 0.817 36 S CB 0.896 63.870 63.200 -0.376 0.000 1.122 36 S HN 0.916 nan 8.310 nan 0.000 0.466 37 T N -0.699 113.823 114.554 -0.052 0.000 3.051 37 T HA 0.283 4.633 4.350 0.000 0.000 0.255 37 T C 0.439 175.155 174.700 0.026 0.000 1.085 37 T CA 0.517 62.633 62.100 0.028 0.000 1.109 37 T CB -0.173 68.708 68.868 0.021 0.000 0.921 37 T HN 0.516 nan 8.240 nan 0.000 0.488 38 T N 1.937 116.415 114.554 -0.127 0.000 2.847 38 T HA 0.527 4.877 4.350 0.000 0.000 0.291 38 T C -1.783 172.765 174.700 -0.253 0.000 0.998 38 T CA -0.522 61.522 62.100 -0.093 0.000 0.967 38 T CB 0.788 69.617 68.868 -0.065 0.000 0.954 38 T HN 0.222 nan 8.240 nan 0.000 0.441 39 Y N 1.630 121.989 120.300 0.098 0.000 2.328 39 Y HA 0.561 5.111 4.550 0.000 0.000 0.337 39 Y C -0.001 175.935 175.900 0.060 0.000 0.966 39 Y CA -1.045 57.105 58.100 0.084 0.000 1.136 39 Y CB 1.338 39.829 38.460 0.050 0.000 1.170 39 Y HN 0.310 nan 8.280 nan 0.000 0.470 40 V N 5.831 125.866 119.914 0.201 0.000 2.357 40 V HA 0.321 4.441 4.120 0.000 0.000 0.284 40 V C -0.462 175.768 176.094 0.227 0.000 1.018 40 V CA -0.863 61.568 62.300 0.218 0.000 0.841 40 V CB 1.612 33.536 31.823 0.168 0.000 0.991 40 V HN 0.644 nan 8.190 nan 0.000 0.437 41 L N 6.437 127.802 121.223 0.236 0.000 2.282 41 L HA 0.685 5.025 4.340 0.000 0.000 0.288 41 L C -0.798 176.165 176.870 0.155 0.000 1.033 41 L CA -0.281 54.676 54.840 0.195 0.000 0.807 41 L CB 1.501 43.690 42.059 0.216 0.000 1.209 41 L HN 0.444 nan 8.230 nan 0.000 0.423 42 V N 4.111 124.086 119.914 0.101 0.000 2.495 42 V HA 0.702 4.822 4.120 0.000 0.000 0.298 42 V C -0.019 176.097 176.094 0.037 0.000 1.031 42 V CA -0.322 62.014 62.300 0.059 0.000 0.871 42 V CB 1.686 33.501 31.823 -0.014 0.000 0.988 42 V HN 0.865 nan 8.190 nan 0.000 0.432 43 T N 2.205 116.787 114.554 0.047 0.000 2.769 43 T HA 0.472 4.822 4.350 0.000 0.000 0.306 43 T C -1.865 172.848 174.700 0.021 0.000 1.400 43 T CA -0.533 61.571 62.100 0.008 0.000 1.007 43 T CB 1.919 70.793 68.868 0.010 0.000 1.392 43 T HN 0.906 nan 8.240 nan 0.000 0.500 44 D N -0.325 120.076 120.400 0.001 0.000 2.387 44 D HA 0.365 5.005 4.640 0.000 0.000 0.255 44 D C 1.653 177.956 176.300 0.004 0.000 1.081 44 D CA 0.197 54.200 54.000 0.005 0.000 0.994 44 D CB 0.430 41.230 40.800 -0.001 0.000 1.127 44 D HN 0.592 nan 8.370 nan 0.000 0.513 45 T N -1.846 112.704 114.554 -0.006 0.000 2.759 45 T HA -0.216 4.134 4.350 0.000 0.000 0.269 45 T C 1.339 176.044 174.700 0.009 0.000 1.042 45 T CA 1.072 63.167 62.100 -0.007 0.000 1.140 45 T CB -0.532 68.324 68.868 -0.020 0.000 0.864 45 T HN 0.340 nan 8.240 nan 0.000 0.455 46 N N 1.948 120.657 118.700 0.015 0.000 2.025 46 N HA -0.018 4.722 4.740 0.000 0.000 0.194 46 N C 2.050 177.588 175.510 0.047 0.000 1.044 46 N CA 1.857 54.923 53.050 0.026 0.000 0.851 46 N CB -0.406 38.100 38.487 0.031 0.000 1.036 46 N HN 0.524 nan 8.380 nan 0.000 0.422 47 I N 0.643 121.253 120.570 0.066 0.000 2.202 47 I HA -0.096 4.074 4.170 0.000 0.000 0.242 47 I C 2.618 178.821 176.117 0.144 0.000 1.091 47 I CA 1.087 62.471 61.300 0.141 0.000 1.368 47 I CB -1.143 36.912 38.000 0.092 0.000 1.058 47 I HN 0.071 nan 8.210 nan 0.000 0.410 48 G N 1.936 110.791 108.800 0.092 0.000 2.681 48 G HA2 -0.400 3.560 3.960 0.000 0.000 0.220 48 G HA3 -0.400 3.560 3.960 0.000 0.000 0.220 48 G C 1.806 176.766 174.900 0.100 0.000 1.210 48 G CA 2.018 47.177 45.100 0.099 0.000 0.783 48 G HN 0.539 nan 8.290 nan 0.000 0.609 49 S N 0.528 116.259 115.700 0.052 0.000 2.400 49 S HA -0.051 4.419 4.470 0.000 0.000 0.232 49 S C 2.300 176.900 174.600 0.001 0.000 1.025 49 S CA 1.513 59.731 58.200 0.029 0.000 0.993 49 S CB -0.313 62.892 63.200 0.008 0.000 0.808 49 S HN 0.452 nan 8.310 nan 0.000 0.478 50 I N -1.347 119.191 120.570 -0.053 0.000 2.585 50 I HA 0.066 4.236 4.170 0.000 0.000 0.254 50 I C 1.784 177.721 176.117 -0.301 0.000 1.129 50 I CA 0.954 62.097 61.300 -0.260 0.000 1.455 50 I CB -0.114 37.577 38.000 -0.515 0.000 1.111 50 I HN 0.208 nan 8.210 nan 0.000 0.433 51 Y N 0.005 120.437 120.300 0.221 0.000 2.483 51 Y HA 0.079 4.629 4.550 0.000 0.000 0.258 51 Y C 2.576 178.798 175.900 0.536 0.000 1.083 51 Y CA 0.264 58.595 58.100 0.385 0.000 1.283 51 Y CB -0.476 38.180 38.460 0.327 0.000 1.178 51 Y HN -0.030 nan 8.280 nan 0.000 0.515 52 T N 0.978 115.828 114.554 0.493 0.000 2.708 52 T HA -0.132 4.218 4.350 0.000 0.000 0.266 52 T C -0.582 174.349 174.700 0.384 0.000 1.037 52 T CA 1.491 63.872 62.100 0.469 0.000 1.146 52 T CB -1.318 67.730 68.868 0.299 0.000 0.865 52 T HN 0.143 nan 8.240 nan 0.000 0.435 53 P HA -0.206 nan 4.420 nan 0.000 0.214 53 P C 2.084 179.482 177.300 0.164 0.000 1.172 53 P CA 2.093 65.299 63.100 0.175 0.000 0.925 53 P CB -0.288 31.488 31.700 0.127 0.000 0.793 54 S N -2.196 113.622 115.700 0.196 0.000 2.442 54 S HA -0.174 4.296 4.470 0.000 0.000 0.236 54 S C 1.889 176.527 174.600 0.063 0.000 1.007 54 S CA 0.774 59.050 58.200 0.126 0.000 0.965 54 S CB -1.494 61.800 63.200 0.156 0.000 0.773 54 S HN 0.020 nan 8.310 nan 0.000 0.504 55 F N 2.463 122.374 119.950 -0.065 0.000 2.187 55 F HA 0.173 4.700 4.527 0.000 0.000 0.295 55 F C 2.260 178.003 175.800 -0.095 0.000 1.091 55 F CA 1.300 59.135 58.000 -0.275 0.000 1.308 55 F CB -0.488 38.291 39.000 -0.369 0.000 1.030 55 F HN 0.207 nan 8.300 nan 0.000 0.487 56 E N -0.147 120.044 120.200 -0.016 0.000 2.097 56 E HA -0.304 4.046 4.350 0.000 0.000 0.196 56 E C 2.016 178.573 176.600 -0.072 0.000 1.000 56 E CA 1.591 57.957 56.400 -0.056 0.000 0.804 56 E CB -0.249 29.483 29.700 0.053 0.000 0.740 56 E HN 0.375 nan 8.360 nan 0.000 0.454 57 E N 0.981 121.146 120.200 -0.058 0.000 2.007 57 E HA -0.171 4.179 4.350 0.000 0.000 0.194 57 E C 1.935 178.458 176.600 -0.128 0.000 0.999 57 E CA 1.595 57.958 56.400 -0.062 0.000 0.811 57 E CB -0.392 29.290 29.700 -0.031 0.000 0.762 57 E HN 0.210 nan 8.360 nan 0.000 0.450 58 A N -0.239 122.469 122.820 -0.186 0.000 1.986 58 A HA -0.178 4.142 4.320 0.000 0.000 0.220 58 A C 2.242 179.639 177.584 -0.311 0.000 1.171 58 A CA 1.628 53.523 52.037 -0.236 0.000 0.640 58 A CB -0.978 17.866 19.000 -0.260 0.000 0.811 58 A HN 0.457 nan 8.150 nan 0.000 0.451 59 F N 0.069 119.660 119.950 -0.597 0.000 2.060 59 F HA -0.088 4.439 4.527 0.000 0.000 0.295 59 F C 2.395 177.993 175.800 -0.337 0.000 1.120 59 F CA 1.919 59.562 58.000 -0.595 0.000 1.205 59 F CB -0.393 38.156 39.000 -0.752 0.000 0.986 59 F HN 0.103 nan 8.300 nan 0.000 0.470 60 R N 0.403 120.805 120.500 -0.163 0.000 2.139 60 R HA -0.230 4.110 4.340 0.000 0.000 0.243 60 R C 2.411 178.575 176.300 -0.227 0.000 1.145 60 R CA 1.771 57.768 56.100 -0.172 0.000 0.976 60 R CB -0.337 29.938 30.300 -0.041 0.000 0.866 60 R HN 0.300 nan 8.270 nan 0.000 0.449 61 K N 0.013 120.287 120.400 -0.210 0.000 2.097 61 K HA -0.137 4.183 4.320 0.000 0.000 0.206 61 K C 1.747 178.214 176.600 -0.222 0.000 1.049 61 K CA 1.184 57.364 56.287 -0.179 0.000 0.933 61 K CB 0.183 32.594 32.500 -0.148 0.000 0.717 61 K HN 0.012 nan 8.250 nan 0.000 0.442 62 R N -0.392 119.917 120.500 -0.319 0.000 2.173 62 R HA 0.108 4.448 4.340 0.000 0.000 0.208 62 R C 2.013 178.086 176.300 -0.378 0.000 1.035 62 R CA 0.922 56.827 56.100 -0.325 0.000 1.004 62 R CB -0.446 29.646 30.300 -0.346 0.000 0.917 62 R HN 0.220 nan 8.270 nan 0.000 0.462 63 A N 1.289 123.785 122.820 -0.540 0.000 2.016 63 A HA 0.119 4.439 4.320 0.000 0.000 0.217 63 A C 2.288 179.721 177.584 -0.252 0.000 1.162 63 A CA 1.198 52.944 52.037 -0.486 0.000 0.662 63 A CB -0.339 18.235 19.000 -0.709 0.000 0.812 63 A HN 0.252 nan 8.150 nan 0.000 0.450 64 A N 0.279 122.972 122.820 -0.212 0.000 1.948 64 A HA -0.233 4.087 4.320 0.000 0.000 0.220 64 A C 1.926 179.448 177.584 -0.104 0.000 1.177 64 A CA 2.101 54.061 52.037 -0.128 0.000 0.636 64 A CB -0.525 18.409 19.000 -0.111 0.000 0.815 64 A HN 0.630 nan 8.150 nan 0.000 0.449 65 E N -0.761 119.369 120.200 -0.118 0.000 2.118 65 E HA -0.122 4.228 4.350 0.000 0.000 0.195 65 E C 0.086 176.643 176.600 -0.072 0.000 0.992 65 E CA 0.670 57.016 56.400 -0.089 0.000 0.804 65 E CB -0.228 29.413 29.700 -0.098 0.000 0.741 65 E HN 0.537 nan 8.360 nan 0.000 0.458 66 I N -0.191 120.329 120.570 -0.082 0.000 2.764 66 I HA 0.226 4.396 4.170 0.000 0.000 0.294 66 I C 0.152 176.247 176.117 -0.036 0.000 1.045 66 I CA 0.235 61.504 61.300 -0.052 0.000 1.340 66 I CB 1.793 39.765 38.000 -0.047 0.000 1.436 66 I HN -0.150 nan 8.210 nan 0.000 0.567 67 T N 4.772 119.316 114.554 -0.017 0.000 3.237 67 T HA 0.507 4.857 4.350 0.000 0.000 0.319 67 T C -2.637 172.065 174.700 0.003 0.000 1.037 67 T CA -1.045 61.050 62.100 -0.008 0.000 1.048 67 T CB 0.677 69.539 68.868 -0.011 0.000 1.081 67 T HN 0.586 nan 8.240 nan 0.000 0.455 68 P HA 0.373 nan 4.420 nan 0.000 0.271 68 P C -0.400 176.911 177.300 0.019 0.000 1.218 68 P CA -0.390 62.718 63.100 0.014 0.000 0.780 68 P CB 0.703 32.416 31.700 0.021 0.000 0.901 69 S N 3.211 118.919 115.700 0.013 0.000 2.549 69 S HA 0.235 4.705 4.470 0.000 0.000 0.279 69 S C -1.714 172.925 174.600 0.066 0.000 1.321 69 S CA -0.627 57.578 58.200 0.008 0.000 1.054 69 S CB -0.085 63.108 63.200 -0.012 0.000 0.899 69 S HN 0.486 nan 8.310 nan 0.000 0.497 70 P HA 0.242 nan 4.420 nan 0.000 0.274 70 P C -0.778 176.731 177.300 0.349 0.000 1.237 70 P CA -0.635 62.621 63.100 0.260 0.000 0.793 70 P CB 0.610 32.580 31.700 0.451 0.000 0.977 71 R N 1.061 121.768 120.500 0.344 0.000 2.598 71 R HA 0.733 5.073 4.340 0.000 0.000 0.279 71 R C -0.898 175.596 176.300 0.324 0.000 0.984 71 R CA -1.150 55.132 56.100 0.303 0.000 0.999 71 R CB 0.627 31.022 30.300 0.159 0.000 1.114 71 R HN 0.288 nan 8.270 nan 0.000 0.493 72 L N 3.004 124.325 121.223 0.164 0.000 2.343 72 L HA 0.429 4.769 4.340 0.000 0.000 0.278 72 L C -1.524 175.389 176.870 0.071 0.000 0.996 72 L CA -0.656 54.149 54.840 -0.058 0.000 0.831 72 L CB 1.497 43.230 42.059 -0.543 0.000 1.232 72 L HN 0.649 nan 8.230 nan 0.000 0.413 73 L N 6.337 127.650 121.223 0.150 0.000 2.296 73 L HA 0.561 4.901 4.340 0.000 0.000 0.286 73 L C -0.468 176.635 176.870 0.389 0.000 1.023 73 L CA -0.499 54.507 54.840 0.278 0.000 0.812 73 L CB 1.662 43.863 42.059 0.236 0.000 1.223 73 L HN 0.534 nan 8.230 nan 0.000 0.421 74 I N 2.817 123.601 120.570 0.358 0.000 2.412 74 I HA 0.327 4.497 4.170 0.000 0.000 0.296 74 I C -1.128 175.035 176.117 0.077 0.000 0.987 74 I CA -0.699 60.740 61.300 0.230 0.000 1.180 74 I CB 1.783 39.875 38.000 0.152 0.000 1.340 74 I HN 0.439 nan 8.210 nan 0.000 0.455 75 Y N 5.677 125.844 120.300 -0.220 0.000 2.338 75 Y HA 0.458 5.009 4.550 0.000 0.000 0.333 75 Y C -1.042 174.692 175.900 -0.277 0.000 0.968 75 Y CA -0.963 56.814 58.100 -0.539 0.000 1.123 75 Y CB 1.206 39.145 38.460 -0.868 0.000 1.165 75 Y HN 0.475 nan 8.280 nan 0.000 0.452 76 N N 5.703 124.156 118.700 -0.412 0.000 2.424 76 N HA 0.435 5.175 4.740 0.000 0.000 0.271 76 N C -0.791 174.593 175.510 -0.209 0.000 0.985 76 N CA -0.634 52.301 53.050 -0.192 0.000 0.921 76 N CB 1.159 39.544 38.487 -0.169 0.000 1.149 76 N HN 0.509 nan 8.380 nan 0.000 0.492 77 R N 1.620 122.129 120.500 0.014 0.000 2.828 77 R HA 0.574 4.914 4.340 0.000 0.000 0.264 77 R C -2.491 173.813 176.300 0.008 0.000 1.022 77 R CA -2.006 54.130 56.100 0.060 0.000 1.021 77 R CB 0.957 31.350 30.300 0.155 0.000 1.163 77 R HN 0.315 nan 8.270 nan 0.000 0.494 78 P HA 0.126 nan 4.420 nan 0.000 0.276 78 P C -2.272 175.031 177.300 0.004 0.000 1.235 78 P CA -1.004 62.095 63.100 -0.002 0.000 0.772 78 P CB 0.321 32.021 31.700 -0.000 0.000 0.871 79 P HA 0.270 nan 4.420 nan 0.000 0.272 79 P C 0.079 177.380 177.300 0.003 0.000 1.223 79 P CA 0.533 63.634 63.100 0.002 0.000 0.784 79 P CB 0.616 32.318 31.700 0.004 0.000 0.923 80 G N 1.337 110.138 108.800 0.001 0.000 2.587 80 G HA2 -0.158 3.802 3.960 0.000 0.000 0.686 80 G HA3 -0.158 3.802 3.960 0.000 0.000 0.686 80 G C 0.495 175.395 174.900 -0.000 0.000 1.236 80 G CA -0.069 45.032 45.100 0.003 0.000 0.820 80 G HN 0.456 nan 8.290 nan 0.000 0.645 81 E N -0.537 119.664 120.200 0.001 0.000 2.284 81 E HA -0.165 4.186 4.350 0.000 0.000 0.200 81 E C 2.700 179.299 176.600 -0.002 0.000 1.008 81 E CA 2.544 58.942 56.400 -0.002 0.000 0.829 81 E CB -0.093 29.610 29.700 0.005 0.000 0.744 81 E HN 1.415 nan 8.360 nan 0.000 0.491 82 V N -2.648 117.267 119.914 0.002 0.000 2.490 82 V HA -0.170 3.950 4.120 0.000 0.000 0.250 82 V C 2.044 178.141 176.094 0.005 0.000 1.061 82 V CA 1.904 64.206 62.300 0.004 0.000 1.064 82 V CB -0.590 31.236 31.823 0.004 0.000 0.670 82 V HN 0.105 nan 8.190 nan 0.000 0.461 83 S N -0.500 115.203 115.700 0.005 0.000 2.453 83 S HA 0.033 4.503 4.470 0.000 0.000 0.231 83 S C 1.217 175.820 174.600 0.005 0.000 1.005 83 S CA 0.658 58.863 58.200 0.008 0.000 0.949 83 S CB -0.372 62.834 63.200 0.009 0.000 0.774 83 S HN 0.631 nan 8.310 nan 0.000 0.510 84 K N 3.158 123.558 120.400 -0.000 0.000 2.449 84 K HA 0.128 4.448 4.320 0.000 0.000 0.237 84 K C -0.216 176.390 176.600 0.010 0.000 1.265 84 K CA -0.226 56.061 56.287 0.001 0.000 1.193 84 K CB -0.157 32.332 32.500 -0.018 0.000 1.515 84 K HN 0.366 nan 8.250 nan 0.000 0.259 85 S N -0.959 114.753 115.700 0.021 0.000 2.627 85 S HA 0.380 4.851 4.470 0.000 0.000 0.283 85 S C 0.748 175.369 174.600 0.036 0.000 1.127 85 S CA -1.101 57.115 58.200 0.026 0.000 0.863 85 S CB 1.939 65.148 63.200 0.016 0.000 1.121 85 S HN 0.357 nan 8.310 nan 0.000 0.479 86 R N 0.239 120.761 120.500 0.038 0.000 2.083 86 R HA -0.162 4.178 4.340 0.000 0.000 0.237 86 R C 2.404 178.710 176.300 0.009 0.000 1.137 86 R CA 2.066 58.184 56.100 0.031 0.000 0.951 86 R CB -0.603 29.713 30.300 0.027 0.000 0.851 86 R HN 0.796 nan 8.270 nan 0.000 0.434 87 Q N 0.425 120.233 119.800 0.012 0.000 2.014 87 Q HA -0.176 4.164 4.340 0.000 0.000 0.207 87 Q C 1.789 177.795 176.000 0.011 0.000 0.993 87 Q CA 2.746 58.556 55.803 0.012 0.000 0.850 87 Q CB -0.587 28.160 28.738 0.016 0.000 0.916 87 Q HN 0.259 nan 8.270 nan 0.000 0.417 88 T N 0.550 115.110 114.554 0.010 0.000 2.833 88 T HA -0.156 4.194 4.350 0.000 0.000 0.269 88 T C 1.582 176.259 174.700 -0.039 0.000 1.054 88 T CA 1.507 63.609 62.100 0.003 0.000 1.135 88 T CB -0.253 68.619 68.868 0.006 0.000 0.869 88 T HN 0.411 nan 8.240 nan 0.000 0.466 89 K N 1.191 121.566 120.400 -0.042 0.000 2.031 89 K HA 0.059 4.379 4.320 0.000 0.000 0.205 89 K C 2.576 179.125 176.600 -0.085 0.000 1.049 89 K CA 1.083 57.316 56.287 -0.089 0.000 0.939 89 K CB -0.345 32.092 32.500 -0.105 0.000 0.717 89 K HN 0.247 nan 8.250 nan 0.000 0.438 90 A N 1.544 124.334 122.820 -0.050 0.000 1.940 90 A HA -0.202 4.118 4.320 0.000 0.000 0.219 90 A C 1.732 179.325 177.584 0.016 0.000 1.176 90 A CA 1.992 54.015 52.037 -0.024 0.000 0.631 90 A CB -0.601 18.392 19.000 -0.012 0.000 0.814 90 A HN 0.420 nan 8.150 nan 0.000 0.446 91 D N 0.024 120.440 120.400 0.025 0.000 2.097 91 D HA -0.118 4.522 4.640 0.000 0.000 0.195 91 D C 1.891 178.251 176.300 0.101 0.000 0.989 91 D CA 1.282 55.334 54.000 0.087 0.000 0.827 91 D CB -0.276 40.592 40.800 0.113 0.000 0.966 91 D HN 0.534 nan 8.370 nan 0.000 0.456 92 I N 1.067 121.582 120.570 -0.092 0.000 2.286 92 I HA -0.218 3.952 4.170 0.000 0.000 0.248 92 I C 2.248 178.404 176.117 0.064 0.000 1.115 92 I CA 0.983 62.130 61.300 -0.255 0.000 1.392 92 I CB -0.179 37.531 38.000 -0.484 0.000 1.065 92 I HN -0.003 nan 8.210 nan 0.000 0.418 93 E N 0.912 121.144 120.200 0.052 0.000 2.015 93 E HA -0.224 4.126 4.350 0.000 0.000 0.191 93 E C 1.768 178.480 176.600 0.186 0.000 0.991 93 E CA 1.462 57.947 56.400 0.141 0.000 0.802 93 E CB -0.112 29.637 29.700 0.081 0.000 0.759 93 E HN 0.404 nan 8.360 nan 0.000 0.447 94 D N 0.034 120.521 120.400 0.145 0.000 2.182 94 D HA -0.180 4.460 4.640 0.000 0.000 0.201 94 D C 1.452 177.868 176.300 0.192 0.000 0.986 94 D CA 0.729 54.812 54.000 0.137 0.000 0.847 94 D CB -0.382 40.486 40.800 0.115 0.000 0.942 94 D HN 0.300 nan 8.370 nan 0.000 0.467 95 W N 1.031 122.375 121.300 0.074 0.000 2.379 95 W HA -0.103 4.557 4.660 0.000 0.000 0.307 95 W C 2.253 178.819 176.519 0.079 0.000 1.200 95 W CA 1.226 58.634 57.345 0.104 0.000 1.297 95 W CB -0.331 29.254 29.460 0.210 0.000 1.140 95 W HN -0.145 nan 8.180 nan 0.000 0.507 96 M N 0.118 119.740 119.600 0.036 0.000 2.117 96 M HA -0.206 4.275 4.480 0.000 0.000 0.262 96 M C 2.086 178.333 176.300 -0.089 0.000 1.065 96 M CA 1.643 56.812 55.300 -0.219 0.000 1.114 96 M CB -0.758 31.735 32.600 -0.178 0.000 1.361 96 M HN 0.018 nan 8.290 nan 0.000 0.408 97 L N -0.982 120.290 121.223 0.081 0.000 2.362 97 L HA -0.105 4.235 4.340 0.000 0.000 0.219 97 L C 2.045 178.901 176.870 -0.023 0.000 1.134 97 L CA 0.548 55.430 54.840 0.069 0.000 0.807 97 L CB -0.349 41.749 42.059 0.064 0.000 0.927 97 L HN 0.197 nan 8.230 nan 0.000 0.447 98 S N -1.545 114.109 115.700 -0.076 0.000 2.548 98 S HA 0.051 4.521 4.470 0.000 0.000 0.215 98 S C 0.872 175.385 174.600 -0.146 0.000 0.976 98 S CA -0.123 58.025 58.200 -0.087 0.000 0.908 98 S CB 0.064 63.235 63.200 -0.048 0.000 0.781 98 S HN 0.292 nan 8.310 nan 0.000 0.519 99 Q N 1.907 121.565 119.800 -0.237 0.000 2.584 99 Q HA 0.164 4.504 4.340 0.000 0.000 0.218 99 Q C 0.020 175.949 176.000 -0.119 0.000 1.079 99 Q CA 0.380 56.043 55.803 -0.233 0.000 1.008 99 Q CB 0.147 28.696 28.738 -0.315 0.000 1.267 99 Q HN 0.387 nan 8.270 nan 0.000 0.586 100 N N 0.980 119.627 118.700 -0.088 0.000 2.577 100 N HA 0.276 5.016 4.740 0.000 0.000 0.275 100 N C -2.313 173.176 175.510 -0.034 0.000 1.091 100 N CA -1.071 51.950 53.050 -0.048 0.000 0.843 100 N CB 1.143 39.611 38.487 -0.033 0.000 1.295 100 N HN 0.325 nan 8.380 nan 0.000 0.530 101 P HA 0.380 nan 4.420 nan 0.000 0.274 101 P C -2.859 174.414 177.300 -0.045 0.000 1.256 101 P CA -0.954 62.130 63.100 -0.028 0.000 0.795 101 P CB 0.161 31.852 31.700 -0.015 0.000 1.038 102 P HA 0.061 nan 4.420 nan 0.000 0.271 102 P C -0.323 176.969 177.300 -0.012 0.000 1.233 102 P CA -0.223 62.858 63.100 -0.033 0.000 0.789 102 P CB 0.261 31.957 31.700 -0.008 0.000 0.951 103 C N 2.144 121.444 119.300 0.000 0.000 2.576 103 C HA 0.505 4.965 4.460 0.000 0.000 0.401 103 C C 1.449 176.543 174.990 0.174 0.000 1.314 103 C CA 0.394 59.421 59.018 0.014 0.000 1.855 103 C CB -0.569 27.100 27.740 -0.118 0.000 2.537 103 C HN 0.681 nan 8.230 nan 0.000 0.578 104 G N 2.419 111.289 108.800 0.117 0.000 2.782 104 G HA2 0.324 4.284 3.960 0.000 0.000 0.201 104 G HA3 0.324 4.284 3.960 0.000 0.000 0.201 104 G C 0.696 175.698 174.900 0.170 0.000 1.374 104 G CA -0.527 44.654 45.100 0.134 0.000 1.039 104 G HN 0.702 nan 8.290 nan 0.000 0.576 105 R N 0.085 120.647 120.500 0.103 0.000 2.276 105 R HA 0.007 4.347 4.340 0.000 0.000 0.203 105 R C 1.406 177.760 176.300 0.089 0.000 1.017 105 R CA 1.063 57.228 56.100 0.109 0.000 1.010 105 R CB 0.157 30.498 30.300 0.069 0.000 0.900 105 R HN 0.635 nan 8.270 nan 0.000 0.469 106 D N -0.522 119.909 120.400 0.053 0.000 2.340 106 D HA -0.042 4.598 4.640 0.000 0.000 0.220 106 D C 0.003 176.291 176.300 -0.020 0.000 1.039 106 D CA 0.133 54.145 54.000 0.020 0.000 0.866 106 D CB -0.090 40.710 40.800 -0.000 0.000 0.913 106 D HN -0.222 nan 8.370 nan 0.000 0.523 107 T N 0.770 115.321 114.554 -0.005 0.000 2.934 107 T HA 0.169 4.520 4.350 0.000 0.000 0.306 107 T C 0.113 174.792 174.700 -0.036 0.000 1.042 107 T CA -0.076 61.989 62.100 -0.059 0.000 1.145 107 T CB 1.620 70.450 68.868 -0.064 0.000 0.982 107 T HN -0.094 nan 8.240 nan 0.000 0.544 108 V N 5.056 124.909 119.914 -0.101 0.000 2.334 108 V HA 0.286 4.407 4.120 0.000 0.000 0.281 108 V C 0.164 176.337 176.094 0.132 0.000 1.016 108 V CA -0.744 61.573 62.300 0.029 0.000 0.832 108 V CB 1.508 33.333 31.823 0.003 0.000 0.999 108 V HN 0.700 nan 8.190 nan 0.000 0.439 109 V N 6.673 126.699 119.914 0.187 0.000 2.509 109 V HA 0.472 4.592 4.120 0.000 0.000 0.284 109 V C 0.021 176.280 176.094 0.275 0.000 1.047 109 V CA -0.365 62.053 62.300 0.197 0.000 0.952 109 V CB 1.677 33.584 31.823 0.141 0.000 0.988 109 V HN 0.651 nan 8.190 nan 0.000 0.469 110 I N 3.730 124.445 120.570 0.242 0.000 2.362 110 I HA 0.592 4.762 4.170 0.000 0.000 0.289 110 I C 0.316 176.531 176.117 0.162 0.000 0.994 110 I CA -0.521 60.919 61.300 0.235 0.000 1.158 110 I CB 1.681 39.823 38.000 0.237 0.000 1.315 110 I HN 0.662 nan 8.210 nan 0.000 0.451 111 A N 7.372 130.288 122.820 0.160 0.000 2.294 111 A HA 0.562 4.882 4.320 0.000 0.000 0.316 111 A C -0.723 176.838 177.584 -0.038 0.000 1.359 111 A CA -0.358 51.726 52.037 0.077 0.000 0.956 111 A CB 0.336 19.416 19.000 0.134 0.000 1.155 111 A HN 0.627 nan 8.150 nan 0.000 0.544 112 L N 3.822 124.978 121.223 -0.113 0.000 2.297 112 L HA 0.748 5.088 4.340 0.000 0.000 0.277 112 L C 0.293 176.981 176.870 -0.303 0.000 1.040 112 L CA 1.080 55.735 54.840 -0.310 0.000 0.867 112 L CB 0.391 42.249 42.059 -0.335 0.000 1.244 112 L HN 1.032 nan 8.230 nan 0.000 0.433 113 G N 2.027 110.615 108.800 -0.352 0.000 2.333 113 G HA2 0.397 4.357 3.960 0.000 0.000 0.288 113 G HA3 0.397 4.357 3.960 0.000 0.000 0.288 113 G C -0.507 174.255 174.900 -0.229 0.000 1.286 113 G CA -0.298 44.636 45.100 -0.278 0.000 0.865 113 G HN 0.778 nan 8.290 nan 0.000 0.506 114 G N -1.128 107.580 108.800 -0.153 0.000 2.504 114 G HA2 0.522 4.482 3.960 0.000 0.000 0.257 114 G HA3 0.522 4.482 3.960 0.000 0.000 0.257 114 G C 1.460 176.312 174.900 -0.081 0.000 1.451 114 G CA 0.635 45.667 45.100 -0.114 0.000 1.059 114 G HN 1.697 nan 8.290 nan 0.000 0.550 115 G N -1.434 107.328 108.800 -0.063 0.000 2.470 115 G HA2 -0.061 3.899 3.960 0.000 0.000 0.220 115 G HA3 -0.061 3.899 3.960 0.000 0.000 0.220 115 G C 1.562 176.431 174.900 -0.052 0.000 1.121 115 G CA 1.231 46.298 45.100 -0.056 0.000 0.766 115 G HN 0.363 nan 8.290 nan 0.000 0.553 116 V N 1.359 121.244 119.914 -0.048 0.000 2.270 116 V HA -0.104 4.017 4.120 0.000 0.000 0.245 116 V C 2.723 178.797 176.094 -0.033 0.000 1.043 116 V CA 1.040 63.316 62.300 -0.039 0.000 1.014 116 V CB -0.278 31.528 31.823 -0.028 0.000 0.645 116 V HN 0.247 nan 8.190 nan 0.000 0.447 117 I N 1.075 121.622 120.570 -0.038 0.000 2.315 117 I HA -0.117 4.053 4.170 0.000 0.000 0.248 117 I C 2.592 178.696 176.117 -0.022 0.000 1.117 117 I CA 1.890 63.169 61.300 -0.035 0.000 1.404 117 I CB -1.881 36.089 38.000 -0.050 0.000 1.071 117 I HN 0.382 nan 8.210 nan 0.000 0.419 118 G N 0.657 109.447 108.800 -0.017 0.000 2.421 118 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 118 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 118 G C 1.307 176.225 174.900 0.031 0.000 1.171 118 G CA 0.760 45.877 45.100 0.028 0.000 0.775 118 G HN 0.283 nan 8.290 nan 0.000 0.543 119 D N -0.122 120.278 120.400 -0.001 0.000 2.117 119 D HA -0.077 4.563 4.640 0.000 0.000 0.197 119 D C 2.346 178.651 176.300 0.008 0.000 0.987 119 D CA 0.524 54.518 54.000 -0.011 0.000 0.829 119 D CB -0.271 40.503 40.800 -0.044 0.000 0.961 119 D HN 0.252 nan 8.370 nan 0.000 0.460 120 L N 0.350 121.576 121.223 0.005 0.000 2.005 120 L HA -0.094 4.247 4.340 0.000 0.000 0.207 120 L C 2.098 178.958 176.870 -0.018 0.000 1.072 120 L CA 1.714 56.567 54.840 0.021 0.000 0.744 120 L CB -0.911 41.140 42.059 -0.013 0.000 0.895 120 L HN -0.059 nan 8.230 nan 0.000 0.433 121 T N -0.398 114.123 114.554 -0.056 0.000 2.746 121 T HA -0.097 4.253 4.350 0.000 0.000 0.267 121 T C 1.691 176.253 174.700 -0.230 0.000 1.039 121 T CA 1.231 63.270 62.100 -0.103 0.000 1.142 121 T CB -0.937 67.908 68.868 -0.038 0.000 0.866 121 T HN 0.603 nan 8.240 nan 0.000 0.444 122 G N 0.741 109.372 108.800 -0.282 0.000 2.418 122 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 122 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 122 G C 1.346 176.089 174.900 -0.261 0.000 1.158 122 G CA 0.360 45.071 45.100 -0.648 0.000 0.771 122 G HN 0.429 nan 8.290 nan 0.000 0.545 123 F N 1.403 121.209 119.950 -0.240 0.000 2.186 123 F HA 0.003 4.530 4.527 0.000 0.000 0.299 123 F C 2.648 178.323 175.800 -0.210 0.000 1.090 123 F CA 0.504 58.391 58.000 -0.188 0.000 1.307 123 F CB -0.532 38.392 39.000 -0.126 0.000 1.019 123 F HN 0.017 nan 8.300 nan 0.000 0.489 124 V N 0.550 120.355 119.914 -0.180 0.000 2.261 124 V HA -0.305 3.815 4.120 0.000 0.000 0.246 124 V C 2.810 178.776 176.094 -0.213 0.000 1.047 124 V CA 1.929 64.076 62.300 -0.254 0.000 1.015 124 V CB -1.599 30.111 31.823 -0.188 0.000 0.642 124 V HN 0.414 nan 8.190 nan 0.000 0.446 125 A N 0.687 123.380 122.820 -0.210 0.000 1.908 125 A HA -0.256 4.064 4.320 0.000 0.000 0.218 125 A C 2.547 179.943 177.584 -0.314 0.000 1.181 125 A CA 2.537 54.491 52.037 -0.137 0.000 0.627 125 A CB -0.870 18.073 19.000 -0.094 0.000 0.818 125 A HN 0.724 nan 8.150 nan 0.000 0.445 126 S N -0.598 114.743 115.700 -0.599 0.000 2.419 126 S HA -0.133 4.337 4.470 0.000 0.000 0.233 126 S C 1.608 175.730 174.600 -0.796 0.000 1.016 126 S CA 1.956 59.417 58.200 -1.230 0.000 0.974 126 S CB -0.902 61.900 63.200 -0.664 0.000 0.786 126 S HN 0.866 nan 8.310 nan 0.000 0.492 127 T N -3.655 110.624 114.554 -0.457 0.000 3.044 127 T HA 0.267 4.617 4.350 0.000 0.000 0.260 127 T C 0.142 174.704 174.700 -0.230 0.000 1.019 127 T CA -0.591 61.301 62.100 -0.346 0.000 0.921 127 T CB -0.618 68.031 68.868 -0.364 0.000 1.053 127 T HN 0.326 nan 8.240 nan 0.000 0.533 128 Y N 3.309 123.447 120.300 -0.271 0.000 2.697 128 Y HA 0.354 4.904 4.550 0.000 0.000 0.349 128 Y C 1.010 176.833 175.900 -0.129 0.000 1.120 128 Y CA -0.615 57.382 58.100 -0.173 0.000 1.468 128 Y CB -0.458 37.927 38.460 -0.126 0.000 1.182 128 Y HN 0.255 nan 8.280 nan 0.000 0.525 129 M N 5.507 124.808 119.600 -0.499 0.000 2.393 129 M HA -0.449 4.031 4.480 0.000 0.000 0.201 129 M C 0.608 176.808 176.300 -0.167 0.000 0.403 129 M CA 1.284 56.385 55.300 -0.332 0.000 0.471 129 M CB -0.897 31.520 32.600 -0.305 0.000 1.669 129 M HN 0.888 nan 8.290 nan 0.000 0.864 130 R N -2.791 117.599 120.500 -0.183 0.000 3.936 130 R HA -0.102 4.238 4.340 0.000 0.000 0.366 130 R C 0.362 176.543 176.300 -0.198 0.000 1.158 130 R CA 0.735 56.734 56.100 -0.168 0.000 0.969 130 R CB -2.365 27.873 30.300 -0.104 0.000 1.504 130 R HN 1.245 nan 8.270 nan 0.000 0.538 131 G N -0.696 107.995 108.800 -0.181 0.000 3.088 131 G HA2 0.266 4.226 3.960 0.000 0.000 0.620 131 G HA3 0.266 4.226 3.960 0.000 0.000 0.620 131 G C -0.591 174.439 174.900 0.216 0.000 1.375 131 G CA -0.500 44.499 45.100 -0.168 0.000 1.016 131 G HN 0.734 nan 8.290 nan 0.000 0.590 132 V N -0.363 119.755 119.914 0.339 0.000 3.102 132 V HA 0.879 4.999 4.120 0.000 0.000 0.312 132 V C 0.426 176.828 176.094 0.514 0.000 1.135 132 V CA -1.758 60.758 62.300 0.361 0.000 1.022 132 V CB 1.803 33.772 31.823 0.243 0.000 1.056 132 V HN 0.946 nan 8.190 nan 0.000 0.436 133 R N 1.311 122.017 120.500 0.343 0.000 2.594 133 R HA 0.553 4.893 4.340 0.000 0.000 0.272 133 R C -0.975 175.554 176.300 0.381 0.000 1.074 133 R CA -0.019 56.262 56.100 0.302 0.000 1.105 133 R CB 0.631 31.024 30.300 0.155 0.000 1.008 133 R HN 0.933 nan 8.270 nan 0.000 0.472 134 Y N -1.101 119.289 120.300 0.150 0.000 2.597 134 Y HA 0.609 5.159 4.550 0.000 0.000 0.340 134 Y C -1.216 174.748 175.900 0.107 0.000 1.097 134 Y CA -1.502 56.686 58.100 0.146 0.000 1.037 134 Y CB 0.882 39.447 38.460 0.174 0.000 1.305 134 Y HN 0.327 nan 8.280 nan 0.000 0.463 135 V N 0.191 120.133 119.914 0.047 0.000 3.001 135 V HA 0.672 4.793 4.120 0.000 0.000 0.314 135 V C -1.105 175.001 176.094 0.019 0.000 1.099 135 V CA -0.914 61.343 62.300 -0.072 0.000 0.989 135 V CB 2.068 33.986 31.823 0.159 0.000 1.040 135 V HN 0.890 nan 8.190 nan 0.000 0.434 136 Q N 1.604 121.371 119.800 -0.056 0.000 2.293 136 Q HA 0.640 4.981 4.340 0.000 0.000 0.261 136 Q C -1.192 174.842 176.000 0.057 0.000 0.960 136 Q CA -0.522 55.289 55.803 0.014 0.000 0.882 136 Q CB 2.406 31.118 28.738 -0.043 0.000 1.275 136 Q HN 0.771 nan 8.270 nan 0.000 0.445 137 V N 4.732 124.649 119.914 0.006 0.000 2.313 137 V HA 0.201 4.321 4.120 0.000 0.000 0.262 137 V C -2.192 173.731 176.094 -0.285 0.000 1.011 137 V CA -1.482 60.785 62.300 -0.054 0.000 0.858 137 V CB 1.104 32.843 31.823 -0.139 0.000 1.104 137 V HN 0.572 nan 8.190 nan 0.000 0.456 138 P HA 0.070 nan 4.420 nan 0.000 0.264 138 P C 0.756 177.787 177.300 -0.449 0.000 1.193 138 P CA 0.479 63.423 63.100 -0.261 0.000 0.763 138 P CB 1.175 32.791 31.700 -0.140 0.000 0.810 139 T N -1.316 112.913 114.554 -0.541 0.000 2.985 139 T HA 0.099 4.449 4.350 0.000 0.000 0.254 139 T C 0.796 175.349 174.700 -0.245 0.000 1.021 139 T CA 0.181 61.864 62.100 -0.694 0.000 0.957 139 T CB -0.361 67.937 68.868 -0.950 0.000 1.047 139 T HN 0.513 nan 8.240 nan 0.000 0.511 140 T N -0.159 114.295 114.554 -0.167 0.000 2.952 140 T HA 0.616 4.966 4.350 0.000 0.000 0.286 140 T C 0.972 175.619 174.700 -0.088 0.000 1.024 140 T CA -0.894 61.161 62.100 -0.075 0.000 1.029 140 T CB 1.690 70.520 68.868 -0.063 0.000 1.094 140 T HN -0.037 nan 8.240 nan 0.000 0.515 141 L N 1.507 122.665 121.223 -0.107 0.000 2.046 141 L HA 0.129 4.469 4.340 0.000 0.000 0.208 141 L C 2.289 179.056 176.870 -0.172 0.000 1.077 141 L CA 1.560 56.277 54.840 -0.204 0.000 0.747 141 L CB -1.091 40.698 42.059 -0.450 0.000 0.896 141 L HN 0.850 nan 8.230 nan 0.000 0.432 142 L N -0.809 120.335 121.223 -0.132 0.000 2.083 142 L HA -0.160 4.180 4.340 0.000 0.000 0.209 142 L C 2.390 179.223 176.870 -0.062 0.000 1.083 142 L CA 1.607 56.400 54.840 -0.080 0.000 0.752 142 L CB -0.407 41.632 42.059 -0.032 0.000 0.899 142 L HN 0.331 nan 8.230 nan 0.000 0.433 143 A N -0.447 122.328 122.820 -0.075 0.000 1.929 143 A HA -0.165 4.155 4.320 0.000 0.000 0.216 143 A C 2.202 179.740 177.584 -0.077 0.000 1.176 143 A CA 1.622 53.614 52.037 -0.074 0.000 0.628 143 A CB -0.450 18.491 19.000 -0.098 0.000 0.816 143 A HN 0.510 nan 8.150 nan 0.000 0.444 144 M N -0.155 119.390 119.600 -0.092 0.000 2.159 144 M HA -0.117 4.363 4.480 0.000 0.000 0.263 144 M C 1.919 178.172 176.300 -0.079 0.000 1.063 144 M CA 1.823 57.070 55.300 -0.088 0.000 1.110 144 M CB -0.242 32.299 32.600 -0.097 0.000 1.374 144 M HN 0.436 nan 8.290 nan 0.000 0.411 145 V N -3.945 115.921 119.914 -0.081 0.000 3.650 145 V HA 0.106 4.226 4.120 0.000 0.000 0.271 145 V C 0.736 176.810 176.094 -0.033 0.000 1.281 145 V CA 1.213 63.475 62.300 -0.063 0.000 1.120 145 V CB 0.113 31.887 31.823 -0.082 0.000 0.856 145 V HN 0.334 nan 8.190 nan 0.000 0.443 146 D N 0.552 120.933 120.400 -0.031 0.000 2.769 146 D HA 0.013 4.653 4.640 0.000 0.000 0.155 146 D C 2.060 178.353 176.300 -0.012 0.000 1.479 146 D CA 1.392 55.388 54.000 -0.007 0.000 1.511 146 D CB 0.079 40.893 40.800 0.023 0.000 1.634 146 D HN 0.377 nan 8.370 nan 0.000 0.282 147 S N 0.260 115.951 115.700 -0.014 0.000 2.399 147 S HA -0.162 4.308 4.470 0.000 0.000 0.231 147 S C 2.017 176.610 174.600 -0.012 0.000 1.022 147 S CA 2.045 60.235 58.200 -0.016 0.000 0.983 147 S CB -0.780 62.403 63.200 -0.029 0.000 0.803 147 S HN 0.309 nan 8.310 nan 0.000 0.480 148 S N 0.824 116.508 115.700 -0.026 0.000 2.522 148 S HA 0.245 4.715 4.470 0.000 0.000 0.227 148 S C 0.541 175.120 174.600 -0.034 0.000 0.986 148 S CA -0.283 57.903 58.200 -0.023 0.000 0.929 148 S CB -0.736 62.434 63.200 -0.049 0.000 0.769 148 S HN 0.568 nan 8.310 nan 0.000 0.529 149 I N 0.957 121.506 120.570 -0.036 0.000 2.412 149 I HA 0.608 4.778 4.170 0.000 0.000 0.296 149 I C 1.302 177.397 176.117 -0.036 0.000 0.987 149 I CA 0.105 61.377 61.300 -0.048 0.000 1.180 149 I CB 1.623 39.593 38.000 -0.050 0.000 1.340 149 I HN 0.315 nan 8.210 nan 0.000 0.455 150 G N 3.350 112.123 108.800 -0.046 0.000 2.259 150 G HA2 -0.148 3.812 3.960 0.000 0.000 0.217 150 G HA3 -0.148 3.812 3.960 0.000 0.000 0.217 150 G C 1.024 175.918 174.900 -0.010 0.000 1.001 150 G CA -0.125 44.953 45.100 -0.037 0.000 0.627 150 G HN 1.515 nan 8.290 nan 0.000 0.501 151 G N -0.142 108.673 108.800 0.026 0.000 2.162 151 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 151 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 151 G C 0.278 175.248 174.900 0.116 0.000 0.976 151 G CA 1.386 46.545 45.100 0.099 0.000 0.655 151 G HN 0.956 nan 8.290 nan 0.000 0.533 152 K N 1.491 121.925 120.400 0.056 0.000 2.322 152 K HA 0.504 4.825 4.320 0.000 0.000 0.283 152 K C 0.658 177.267 176.600 0.015 0.000 1.042 152 K CA 0.695 56.996 56.287 0.023 0.000 0.958 152 K CB 0.741 33.234 32.500 -0.010 0.000 0.984 152 K HN 0.415 nan 8.250 nan 0.000 0.473 153 T N -0.898 113.635 114.554 -0.034 0.000 2.906 153 T HA 0.873 5.223 4.350 0.000 0.000 0.295 153 T C -0.846 173.685 174.700 -0.283 0.000 1.075 153 T CA -0.873 61.174 62.100 -0.088 0.000 1.005 153 T CB 2.086 70.950 68.868 -0.007 0.000 1.136 153 T HN 0.651 nan 8.240 nan 0.000 0.498 154 A N 0.927 123.562 122.820 -0.308 0.000 2.452 154 A HA 0.706 5.026 4.320 0.000 0.000 0.294 154 A C -1.557 175.894 177.584 -0.222 0.000 1.010 154 A CA -0.800 50.963 52.037 -0.457 0.000 0.613 154 A CB 0.304 19.110 19.000 -0.323 0.000 1.363 154 A HN 1.738 nan 8.150 nan 0.000 0.463 155 I N -1.851 118.614 120.570 -0.175 0.000 3.042 155 I HA 0.751 4.921 4.170 0.000 0.000 0.310 155 I C -1.248 174.831 176.117 -0.063 0.000 1.117 155 I CA -0.962 60.318 61.300 -0.033 0.000 1.003 155 I CB 2.198 40.254 38.000 0.094 0.000 1.228 155 I HN 0.512 nan 8.210 nan 0.000 0.443 156 D N 1.557 121.933 120.400 -0.039 0.000 2.437 156 D HA 0.569 5.209 4.640 0.000 0.000 0.259 156 D C -0.250 176.040 176.300 -0.017 0.000 1.118 156 D CA 0.000 53.973 54.000 -0.045 0.000 1.017 156 D CB 2.038 42.812 40.800 -0.043 0.000 1.120 156 D HN 0.835 nan 8.370 nan 0.000 0.541 157 T N -4.108 110.437 114.554 -0.015 0.000 2.883 157 T HA 0.413 4.763 4.350 0.000 0.000 0.296 157 T C -2.307 172.396 174.700 0.006 0.000 1.117 157 T CA -1.688 60.413 62.100 0.001 0.000 1.006 157 T CB 1.720 70.591 68.868 0.005 0.000 1.191 157 T HN -0.120 nan 8.240 nan 0.000 0.508 158 P HA 0.026 nan 4.420 nan 0.000 0.218 158 P C 1.482 178.802 177.300 0.033 0.000 1.146 158 P CA 0.803 63.914 63.100 0.019 0.000 0.813 158 P CB -0.010 31.701 31.700 0.019 0.000 0.778 159 L N -2.761 118.486 121.223 0.040 0.000 2.291 159 L HA 0.122 4.463 4.340 0.000 0.000 0.214 159 L C 1.296 178.198 176.870 0.053 0.000 1.120 159 L CA 0.729 55.611 54.840 0.070 0.000 0.799 159 L CB -0.552 41.550 42.059 0.071 0.000 0.925 159 L HN 0.135 nan 8.230 nan 0.000 0.446 160 G N -1.357 107.451 108.800 0.013 0.000 2.317 160 G HA2 0.098 4.058 3.960 0.000 0.000 0.293 160 G HA3 0.098 4.058 3.960 0.000 0.000 0.293 160 G C -1.559 173.303 174.900 -0.063 0.000 1.287 160 G CA -0.858 44.234 45.100 -0.013 0.000 0.850 160 G HN -0.310 nan 8.290 nan 0.000 0.515 161 K N 1.484 121.810 120.400 -0.123 0.000 2.298 161 K HA 0.235 4.555 4.320 0.000 0.000 0.280 161 K C 0.138 176.589 176.600 -0.248 0.000 1.032 161 K CA -0.459 55.692 56.287 -0.227 0.000 0.958 161 K CB 0.508 32.740 32.500 -0.447 0.000 0.978 161 K HN 0.577 nan 8.250 nan 0.000 0.472 162 N N 2.303 120.878 118.700 -0.208 0.000 2.700 162 N HA -0.224 4.516 4.740 0.000 0.000 0.265 162 N C 0.484 175.895 175.510 -0.164 0.000 0.975 162 N CA 0.505 53.441 53.050 -0.190 0.000 0.800 162 N CB -1.192 37.176 38.487 -0.199 0.000 0.908 162 N HN 0.518 nan 8.380 nan 0.000 0.551 163 L N -1.174 119.970 121.223 -0.131 0.000 2.446 163 L HA 0.156 4.496 4.340 0.000 0.000 0.219 163 L C 0.564 177.370 176.870 -0.107 0.000 1.116 163 L CA 0.671 55.450 54.840 -0.101 0.000 0.844 163 L CB 0.122 42.141 42.059 -0.068 0.000 0.970 163 L HN 0.207 nan 8.230 nan 0.000 0.457 164 I N -0.075 120.408 120.570 -0.145 0.000 2.499 164 I HA 0.671 4.842 4.170 0.000 0.000 0.288 164 I C 0.253 176.079 176.117 -0.486 0.000 1.048 164 I CA -0.240 60.960 61.300 -0.166 0.000 1.062 164 I CB 1.059 39.052 38.000 -0.010 0.000 1.238 164 I HN 0.016 nan 8.210 nan 0.000 0.426 165 G N 3.782 112.200 108.800 -0.636 0.000 2.348 165 G HA2 0.795 4.755 3.960 0.000 0.000 0.296 165 G HA3 0.795 4.755 3.960 0.000 0.000 0.296 165 G C -2.162 172.387 174.900 -0.586 0.000 1.258 165 G CA 0.104 44.473 45.100 -1.219 0.000 0.868 165 G HN 0.881 nan 8.290 nan 0.000 0.488 166 A N -1.009 121.585 122.820 -0.376 0.000 2.610 166 A HA 0.698 5.018 4.320 0.000 0.000 0.291 166 A C -1.379 176.235 177.584 0.050 0.000 1.086 166 A CA -0.588 51.422 52.037 -0.045 0.000 0.677 166 A CB 1.294 20.359 19.000 0.108 0.000 1.278 166 A HN 0.905 nan 8.150 nan 0.000 0.414 167 I N 1.514 122.157 120.570 0.122 0.000 2.312 167 I HA 0.269 4.439 4.170 0.000 0.000 0.291 167 I C -0.661 175.668 176.117 0.354 0.000 1.031 167 I CA 0.037 61.435 61.300 0.164 0.000 1.293 167 I CB 0.185 38.248 38.000 0.105 0.000 1.403 167 I HN 0.721 nan 8.210 nan 0.000 0.484 168 W N 7.246 128.602 121.300 0.092 0.000 2.835 168 W HA 0.251 4.911 4.660 0.000 0.000 0.326 168 W C -0.856 175.808 176.519 0.242 0.000 1.024 168 W CA -0.647 56.793 57.345 0.159 0.000 1.267 168 W CB 1.800 31.358 29.460 0.163 0.000 1.267 168 W HN 0.439 nan 8.180 nan 0.000 0.412 169 Q N 5.689 125.400 119.800 -0.149 0.000 2.314 169 Q HA 0.233 4.573 4.340 0.000 0.000 0.258 169 Q C -1.879 173.908 176.000 -0.355 0.000 0.954 169 Q CA -1.526 54.164 55.803 -0.187 0.000 0.890 169 Q CB 0.835 29.439 28.738 -0.223 0.000 1.210 169 Q HN 0.248 nan 8.270 nan 0.000 0.410 170 P HA 0.130 nan 4.420 nan 0.000 0.276 170 P C 0.055 177.073 177.300 -0.470 0.000 1.244 170 P CA -0.208 62.370 63.100 -0.869 0.000 0.801 170 P CB 0.870 32.018 31.700 -0.920 0.000 1.006 171 T N -0.080 114.246 114.554 -0.380 0.000 2.942 171 T HA 0.027 4.378 4.350 0.000 0.000 0.265 171 T C 0.711 175.284 174.700 -0.212 0.000 1.062 171 T CA 1.231 63.200 62.100 -0.219 0.000 1.139 171 T CB -0.037 68.767 68.868 -0.107 0.000 0.883 171 T HN 0.389 nan 8.240 nan 0.000 0.468 172 K N 0.210 120.445 120.400 -0.274 0.000 2.532 172 K HA 0.572 4.892 4.320 0.000 0.000 0.265 172 K C -1.575 174.759 176.600 -0.442 0.000 0.948 172 K CA -0.616 55.440 56.287 -0.385 0.000 0.842 172 K CB 2.700 34.894 32.500 -0.510 0.000 1.392 172 K HN 0.008 nan 8.250 nan 0.000 0.436 173 I N 2.379 122.660 120.570 -0.482 0.000 2.468 173 I HA 0.272 4.442 4.170 0.000 0.000 0.285 173 I C -1.382 174.531 176.117 -0.340 0.000 1.039 173 I CA -0.773 60.335 61.300 -0.319 0.000 1.074 173 I CB 1.100 38.980 38.000 -0.201 0.000 1.228 173 I HN 0.428 nan 8.210 nan 0.000 0.436 174 Y N 6.614 126.919 120.300 0.008 0.000 2.342 174 Y HA 0.500 5.051 4.550 0.000 0.000 0.338 174 Y C 0.166 176.071 175.900 0.008 0.000 0.965 174 Y CA -0.661 57.461 58.100 0.036 0.000 1.159 174 Y CB 1.112 39.652 38.460 0.135 0.000 1.157 174 Y HN 0.354 nan 8.280 nan 0.000 0.486 175 I N 3.954 124.582 120.570 0.097 0.000 2.307 175 I HA 0.139 4.309 4.170 0.000 0.000 0.287 175 I C -0.465 175.652 176.117 0.001 0.000 1.054 175 I CA -0.345 60.969 61.300 0.023 0.000 1.218 175 I CB 0.649 38.617 38.000 -0.054 0.000 1.398 175 I HN 0.533 nan 8.210 nan 0.000 0.475 176 D N 7.023 127.472 120.400 0.082 0.000 2.443 176 D HA 0.221 4.861 4.640 0.000 0.000 0.221 176 D C 0.995 177.260 176.300 -0.058 0.000 1.097 176 D CA -0.322 53.668 54.000 -0.016 0.000 0.865 176 D CB 1.265 42.047 40.800 -0.031 0.000 1.034 176 D HN 0.428 nan 8.370 nan 0.000 0.511 177 L N 2.602 123.666 121.223 -0.265 0.000 2.349 177 L HA -0.115 4.225 4.340 0.000 0.000 0.220 177 L C 2.068 178.987 176.870 0.081 0.000 1.130 177 L CA 0.750 55.450 54.840 -0.234 0.000 0.791 177 L CB -0.125 41.464 42.059 -0.784 0.000 0.918 177 L HN 0.496 nan 8.230 nan 0.000 0.444 178 E N -0.042 120.206 120.200 0.079 0.000 2.204 178 E HA -0.213 4.137 4.350 0.000 0.000 0.195 178 E C 1.984 178.603 176.600 0.031 0.000 0.990 178 E CA 0.935 57.391 56.400 0.093 0.000 0.821 178 E CB 0.025 29.702 29.700 -0.038 0.000 0.750 178 E HN 0.401 nan 8.360 nan 0.000 0.477 179 F N 0.398 120.349 119.950 0.001 0.000 2.269 179 F HA -0.143 4.384 4.527 0.000 0.000 0.301 179 F C 1.923 177.782 175.800 0.099 0.000 1.082 179 F CA 0.786 58.727 58.000 -0.099 0.000 1.360 179 F CB -0.214 38.610 39.000 -0.293 0.000 1.041 179 F HN 0.045 nan 8.300 nan 0.000 0.512 180 L N -0.451 120.988 121.223 0.361 0.000 2.265 180 L HA -0.165 4.175 4.340 0.000 0.000 0.215 180 L C 2.299 179.464 176.870 0.492 0.000 1.117 180 L CA 0.755 55.875 54.840 0.466 0.000 0.782 180 L CB -0.638 41.750 42.059 0.548 0.000 0.914 180 L HN 0.078 nan 8.230 nan 0.000 0.441 181 E N 0.174 120.606 120.200 0.386 0.000 2.097 181 E HA -0.221 4.129 4.350 0.000 0.000 0.196 181 E C 2.099 178.805 176.600 0.177 0.000 1.000 181 E CA 2.094 58.632 56.400 0.230 0.000 0.804 181 E CB -0.329 29.508 29.700 0.228 0.000 0.740 181 E HN 0.583 nan 8.360 nan 0.000 0.454 182 T N -1.541 113.165 114.554 0.255 0.000 3.086 182 T HA 0.163 4.513 4.350 0.000 0.000 0.250 182 T C 0.770 175.590 174.700 0.199 0.000 1.074 182 T CA -0.431 61.795 62.100 0.209 0.000 0.988 182 T CB -0.072 68.950 68.868 0.257 0.000 0.988 182 T HN -0.112 nan 8.240 nan 0.000 0.530 183 L N 3.323 124.689 121.223 0.238 0.000 2.455 183 L HA 0.405 4.745 4.340 0.000 0.000 0.272 183 L C -2.430 174.551 176.870 0.185 0.000 1.174 183 L CA -1.886 53.087 54.840 0.223 0.000 0.869 183 L CB 0.264 42.497 42.059 0.290 0.000 1.130 183 L HN -0.039 nan 8.230 nan 0.000 0.474 184 P HA 0.038 nan 4.420 nan 0.000 0.269 184 P C 0.871 178.259 177.300 0.146 0.000 1.209 184 P CA -0.380 62.788 63.100 0.113 0.000 0.776 184 P CB 0.688 32.442 31.700 0.089 0.000 0.876 185 V N 3.087 123.064 119.914 0.105 0.000 2.282 185 V HA -0.282 3.838 4.120 0.000 0.000 0.249 185 V C 2.451 178.646 176.094 0.168 0.000 1.057 185 V CA 2.065 64.436 62.300 0.118 0.000 1.032 185 V CB -0.954 30.902 31.823 0.055 0.000 0.645 185 V HN 0.648 nan 8.190 nan 0.000 0.447 186 R N -0.244 120.328 120.500 0.120 0.000 2.105 186 R HA -0.182 4.158 4.340 0.000 0.000 0.239 186 R C 2.325 178.698 176.300 0.121 0.000 1.135 186 R CA 1.627 57.792 56.100 0.109 0.000 0.967 186 R CB -0.136 30.207 30.300 0.072 0.000 0.861 186 R HN 0.517 nan 8.270 nan 0.000 0.442 187 E N 0.012 120.289 120.200 0.129 0.000 2.072 187 E HA -0.195 4.155 4.350 0.000 0.000 0.191 187 E C 1.672 178.350 176.600 0.129 0.000 0.985 187 E CA 0.930 57.395 56.400 0.108 0.000 0.801 187 E CB -0.435 29.326 29.700 0.100 0.000 0.750 187 E HN 0.316 nan 8.360 nan 0.000 0.452 188 F N 1.579 121.570 119.950 0.067 0.000 2.095 188 F HA -0.155 4.372 4.527 0.000 0.000 0.298 188 F C 2.211 178.040 175.800 0.049 0.000 1.104 188 F CA 1.225 59.271 58.000 0.078 0.000 1.232 188 F CB -0.255 38.827 39.000 0.137 0.000 0.987 188 F HN -0.098 nan 8.300 nan 0.000 0.475 189 I N 0.268 121.055 120.570 0.362 0.000 2.286 189 I HA -0.320 3.850 4.170 0.000 0.000 0.248 189 I C 2.160 178.308 176.117 0.052 0.000 1.115 189 I CA 1.620 63.060 61.300 0.233 0.000 1.392 189 I CB -0.696 37.437 38.000 0.222 0.000 1.065 189 I HN 0.248 nan 8.210 nan 0.000 0.418 190 N N 1.404 120.128 118.700 0.041 0.000 2.149 190 N HA -0.155 4.585 4.740 0.000 0.000 0.188 190 N C 1.860 177.337 175.510 -0.056 0.000 1.019 190 N CA 1.806 54.854 53.050 -0.004 0.000 0.857 190 N CB -0.328 38.171 38.487 0.020 0.000 0.997 190 N HN 0.286 nan 8.380 nan 0.000 0.426 191 G N -0.346 108.387 108.800 -0.111 0.000 2.448 191 G HA2 -0.135 3.825 3.960 0.000 0.000 0.218 191 G HA3 -0.135 3.825 3.960 0.000 0.000 0.218 191 G C 1.359 176.126 174.900 -0.221 0.000 1.135 191 G CA 0.396 45.394 45.100 -0.171 0.000 0.784 191 G HN 0.217 nan 8.290 nan 0.000 0.543 192 M N 1.284 120.719 119.600 -0.275 0.000 2.279 192 M HA 0.052 4.532 4.480 0.000 0.000 0.264 192 M C 2.897 179.058 176.300 -0.231 0.000 1.062 192 M CA 0.938 56.039 55.300 -0.331 0.000 1.099 192 M CB -1.005 31.325 32.600 -0.449 0.000 1.394 192 M HN 0.327 nan 8.290 nan 0.000 0.426 193 A N 0.165 122.898 122.820 -0.145 0.000 1.940 193 A HA -0.155 4.165 4.320 0.000 0.000 0.219 193 A C 2.088 179.641 177.584 -0.051 0.000 1.176 193 A CA 1.417 53.396 52.037 -0.097 0.000 0.631 193 A CB -0.394 18.541 19.000 -0.108 0.000 0.814 193 A HN 0.431 nan 8.150 nan 0.000 0.446 194 E N -0.213 119.964 120.200 -0.038 0.000 2.107 194 E HA -0.068 4.282 4.350 0.000 0.000 0.191 194 E C 2.209 178.821 176.600 0.019 0.000 0.982 194 E CA 1.122 57.539 56.400 0.029 0.000 0.809 194 E CB -0.498 29.228 29.700 0.043 0.000 0.756 194 E HN 0.424 nan 8.360 nan 0.000 0.459 195 V N 1.764 121.643 119.914 -0.058 0.000 2.295 195 V HA -0.234 3.886 4.120 0.000 0.000 0.246 195 V C 2.448 178.524 176.094 -0.029 0.000 1.049 195 V CA 1.436 63.694 62.300 -0.071 0.000 1.024 195 V CB -0.464 31.258 31.823 -0.168 0.000 0.648 195 V HN 0.175 nan 8.190 nan 0.000 0.447 196 I N -0.104 120.434 120.570 -0.054 0.000 2.226 196 I HA -0.261 3.909 4.170 0.000 0.000 0.245 196 I C 2.620 178.877 176.117 0.234 0.000 1.100 196 I CA 1.775 63.088 61.300 0.021 0.000 1.374 196 I CB -0.438 37.550 38.000 -0.020 0.000 1.057 196 I HN 0.292 nan 8.210 nan 0.000 0.413 197 K N 0.707 121.246 120.400 0.233 0.000 2.057 197 K HA -0.191 4.130 4.320 0.000 0.000 0.207 197 K C 2.027 178.822 176.600 0.325 0.000 1.049 197 K CA 2.044 58.571 56.287 0.401 0.000 0.931 197 K CB -0.143 32.538 32.500 0.302 0.000 0.714 197 K HN 0.234 nan 8.250 nan 0.000 0.440 198 T N 0.806 115.479 114.554 0.199 0.000 2.788 198 T HA -0.082 4.268 4.350 0.000 0.000 0.268 198 T C 1.859 176.601 174.700 0.070 0.000 1.044 198 T CA 1.260 63.451 62.100 0.152 0.000 1.139 198 T CB -0.210 68.737 68.868 0.131 0.000 0.867 198 T HN 0.423 nan 8.240 nan 0.000 0.454 199 A N 1.473 124.353 122.820 0.101 0.000 1.898 199 A HA 0.237 4.557 4.320 0.000 0.000 0.216 199 A C 2.645 180.305 177.584 0.126 0.000 1.181 199 A CA 1.628 53.726 52.037 0.102 0.000 0.620 199 A CB -1.078 18.020 19.000 0.163 0.000 0.819 199 A HN 0.488 nan 8.150 nan 0.000 0.442 200 A N 0.450 123.405 122.820 0.225 0.000 2.024 200 A HA -0.071 4.249 4.320 0.000 0.000 0.220 200 A C 1.960 179.396 177.584 -0.247 0.000 1.164 200 A CA 1.504 53.528 52.037 -0.020 0.000 0.643 200 A CB -0.777 18.239 19.000 0.027 0.000 0.806 200 A HN 1.014 nan 8.150 nan 0.000 0.451 201 I N -3.202 117.267 120.570 -0.167 0.000 3.883 201 I HA 0.145 4.315 4.170 0.000 0.000 0.326 201 I C 1.455 177.465 176.117 -0.178 0.000 1.283 201 I CA 1.049 62.232 61.300 -0.196 0.000 1.161 201 I CB 0.298 38.258 38.000 -0.066 0.000 1.012 201 I HN 0.250 nan 8.210 nan 0.000 0.421 202 S N -0.375 115.172 115.700 -0.255 0.000 2.930 202 S HA 0.216 4.686 4.470 0.000 0.000 0.253 202 S C 0.745 175.209 174.600 -0.226 0.000 1.083 202 S CA 0.245 58.220 58.200 -0.374 0.000 0.836 202 S CB 0.314 62.920 63.200 -0.990 0.000 0.814 202 S HN 0.357 nan 8.310 nan 0.000 0.467 203 S N 0.634 116.242 115.700 -0.153 0.000 2.720 203 S HA 0.385 4.856 4.470 0.000 0.000 0.278 203 S C 0.182 174.775 174.600 -0.012 0.000 1.172 203 S CA -0.455 57.696 58.200 -0.081 0.000 1.019 203 S CB 1.680 64.837 63.200 -0.072 0.000 1.049 203 S HN 0.243 nan 8.310 nan 0.000 0.483 204 E N 3.200 123.382 120.200 -0.030 0.000 2.118 204 E HA -0.186 4.165 4.350 0.000 0.000 0.195 204 E C 1.194 177.842 176.600 0.080 0.000 0.992 204 E CA 1.585 57.985 56.400 0.001 0.000 0.804 204 E CB 0.085 29.762 29.700 -0.037 0.000 0.741 204 E HN 0.888 nan 8.360 nan 0.000 0.458 205 E N 0.075 120.301 120.200 0.043 0.000 2.051 205 E HA -0.205 4.145 4.350 0.000 0.000 0.192 205 E C 1.974 178.615 176.600 0.068 0.000 0.991 205 E CA 1.352 57.781 56.400 0.049 0.000 0.799 205 E CB -0.032 29.679 29.700 0.018 0.000 0.748 205 E HN 0.064 nan 8.360 nan 0.000 0.449 206 E N 0.102 120.338 120.200 0.059 0.000 2.077 206 E HA -0.194 4.156 4.350 0.000 0.000 0.193 206 E C 1.632 178.288 176.600 0.095 0.000 0.989 206 E CA 1.020 57.452 56.400 0.054 0.000 0.800 206 E CB -0.356 29.359 29.700 0.026 0.000 0.746 206 E HN 0.262 nan 8.360 nan 0.000 0.452 207 F N 0.525 120.473 119.950 -0.004 0.000 2.134 207 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 207 F C 2.214 178.039 175.800 0.042 0.000 1.097 207 F CA 1.964 59.977 58.000 0.021 0.000 1.264 207 F CB -0.550 38.455 39.000 0.008 0.000 1.001 207 F HN 0.010 nan 8.300 nan 0.000 0.479 208 T N 0.258 114.959 114.554 0.244 0.000 2.746 208 T HA -0.177 4.173 4.350 0.000 0.000 0.267 208 T C 2.198 176.934 174.700 0.060 0.000 1.039 208 T CA 1.304 63.495 62.100 0.152 0.000 1.142 208 T CB -0.752 68.188 68.868 0.120 0.000 0.866 208 T HN 0.364 nan 8.240 nan 0.000 0.444 209 A N 1.147 123.996 122.820 0.048 0.000 1.940 209 A HA -0.018 4.302 4.320 0.000 0.000 0.219 209 A C 2.277 179.876 177.584 0.025 0.000 1.176 209 A CA 1.247 53.303 52.037 0.032 0.000 0.631 209 A CB -0.830 18.187 19.000 0.029 0.000 0.814 209 A HN 0.491 nan 8.150 nan 0.000 0.446 210 L N -0.890 120.326 121.223 -0.012 0.000 2.093 210 L HA -0.187 4.153 4.340 0.000 0.000 0.208 210 L C 2.584 179.492 176.870 0.062 0.000 1.085 210 L CA 1.477 56.330 54.840 0.021 0.000 0.755 210 L CB -0.514 41.470 42.059 -0.126 0.000 0.904 210 L HN 0.490 nan 8.230 nan 0.000 0.435 211 E N 0.062 120.233 120.200 -0.049 0.000 2.047 211 E HA -0.221 4.129 4.350 0.000 0.000 0.191 211 E C 2.037 178.619 176.600 -0.030 0.000 0.987 211 E CA 1.081 57.454 56.400 -0.045 0.000 0.799 211 E CB -0.047 29.648 29.700 -0.007 0.000 0.752 211 E HN 0.481 nan 8.360 nan 0.000 0.449 212 E N 0.566 120.767 120.200 0.001 0.000 2.204 212 E HA -0.116 4.234 4.350 0.000 0.000 0.195 212 E C 1.243 177.845 176.600 0.002 0.000 0.990 212 E CA 0.762 57.164 56.400 0.004 0.000 0.821 212 E CB -0.034 29.677 29.700 0.019 0.000 0.750 212 E HN 0.289 nan 8.360 nan 0.000 0.477 213 N N -0.289 118.426 118.700 0.024 0.000 2.236 213 N HA 0.134 4.874 4.740 0.000 0.000 0.196 213 N C 1.405 176.930 175.510 0.027 0.000 1.114 213 N CA 0.197 53.273 53.050 0.043 0.000 0.859 213 N CB 0.587 39.124 38.487 0.084 0.000 0.982 213 N HN 0.019 nan 8.380 nan 0.000 0.493 214 A N 2.334 125.094 122.820 -0.101 0.000 1.884 214 A HA -0.235 4.085 4.320 0.000 0.000 0.219 214 A C 2.131 179.564 177.584 -0.253 0.000 1.197 214 A CA 1.410 53.171 52.037 -0.460 0.000 0.637 214 A CB -0.358 18.175 19.000 -0.778 0.000 0.827 214 A HN 0.240 nan 8.150 nan 0.000 0.450 215 E N -0.934 119.174 120.200 -0.154 0.000 2.023 215 E HA -0.160 4.190 4.350 0.000 0.000 0.196 215 E C 2.247 178.831 176.600 -0.027 0.000 1.003 215 E CA 1.866 58.215 56.400 -0.085 0.000 0.809 215 E CB -0.662 29.003 29.700 -0.060 0.000 0.755 215 E HN 0.661 nan 8.360 nan 0.000 0.449 216 T N 2.033 116.587 114.554 0.000 0.000 2.665 216 T HA -0.178 4.173 4.350 0.000 0.000 0.268 216 T C 2.121 176.861 174.700 0.066 0.000 1.035 216 T CA 1.284 63.404 62.100 0.033 0.000 1.151 216 T CB -0.315 68.580 68.868 0.045 0.000 0.862 216 T HN 0.113 nan 8.240 nan 0.000 0.438 217 I N 0.273 120.904 120.570 0.103 0.000 2.113 217 I HA -0.140 4.030 4.170 0.000 0.000 0.238 217 I C 2.366 178.551 176.117 0.112 0.000 1.070 217 I CA 0.952 62.355 61.300 0.171 0.000 1.332 217 I CB -0.434 37.756 38.000 0.318 0.000 1.044 217 I HN 0.129 nan 8.210 nan 0.000 0.402 218 L N 0.898 122.176 121.223 0.092 0.000 2.081 218 L HA -0.241 4.099 4.340 0.000 0.000 0.212 218 L C 2.399 179.265 176.870 -0.006 0.000 1.080 218 L CA 1.898 56.764 54.840 0.044 0.000 0.754 218 L CB -0.637 41.428 42.059 0.009 0.000 0.893 218 L HN 0.113 nan 8.230 nan 0.000 0.433 219 K N -1.549 118.849 120.400 -0.004 0.000 2.097 219 K HA -0.068 4.252 4.320 0.000 0.000 0.205 219 K C 2.057 178.638 176.600 -0.031 0.000 1.050 219 K CA 1.093 57.370 56.287 -0.017 0.000 0.938 219 K CB -0.209 32.285 32.500 -0.009 0.000 0.718 219 K HN 0.407 nan 8.250 nan 0.000 0.442 220 A N 0.852 123.665 122.820 -0.011 0.000 1.898 220 A HA -0.104 4.216 4.320 0.000 0.000 0.216 220 A C 2.275 179.765 177.584 -0.156 0.000 1.181 220 A CA 1.242 53.257 52.037 -0.038 0.000 0.620 220 A CB -0.548 18.506 19.000 0.090 0.000 0.819 220 A HN 0.066 nan 8.150 nan 0.000 0.442 221 V N 0.024 119.842 119.914 -0.161 0.000 2.407 221 V HA -0.254 3.867 4.120 0.000 0.000 0.248 221 V C 2.501 178.479 176.094 -0.194 0.000 1.055 221 V CA 2.246 64.369 62.300 -0.295 0.000 1.049 221 V CB -0.813 30.746 31.823 -0.440 0.000 0.662 221 V HN 0.526 nan 8.190 nan 0.000 0.455 222 R N -0.548 119.882 120.500 -0.116 0.000 2.275 222 R HA 0.074 4.414 4.340 0.000 0.000 0.199 222 R C 1.384 177.639 176.300 -0.075 0.000 0.989 222 R CA -0.179 55.877 56.100 -0.074 0.000 1.016 222 R CB -0.055 30.219 30.300 -0.042 0.000 0.918 222 R HN 0.430 nan 8.270 nan 0.000 0.473 223 R N 1.937 122.381 120.500 -0.094 0.000 2.756 223 R HA -0.057 4.283 4.340 0.000 0.000 0.264 223 R C -0.425 175.824 176.300 -0.085 0.000 1.026 223 R CA 0.314 56.364 56.100 -0.083 0.000 1.121 223 R CB 0.555 30.801 30.300 -0.091 0.000 0.999 223 R HN -0.079 nan 8.270 nan 0.000 0.449 224 E N 2.579 122.741 120.200 -0.063 0.000 2.229 224 E HA 0.125 4.475 4.350 0.000 0.000 0.283 224 E C -1.055 175.507 176.600 -0.063 0.000 1.030 224 E CA -0.304 56.062 56.400 -0.056 0.000 0.836 224 E CB 1.845 31.521 29.700 -0.040 0.000 1.068 224 E HN 0.310 nan 8.360 nan 0.000 0.401 225 V N 3.688 123.563 119.914 -0.065 0.000 2.417 225 V HA 0.367 4.488 4.120 0.000 0.000 0.291 225 V C -0.060 176.001 176.094 -0.054 0.000 1.024 225 V CA -0.342 61.917 62.300 -0.068 0.000 0.861 225 V CB 1.671 33.446 31.823 -0.082 0.000 0.985 225 V HN 0.825 nan 8.190 nan 0.000 0.436 226 T N 5.116 119.636 114.554 -0.057 0.000 2.912 226 T HA 0.631 4.981 4.350 0.000 0.000 0.280 226 T C -2.725 171.940 174.700 -0.060 0.000 0.989 226 T CA -2.014 60.056 62.100 -0.050 0.000 0.995 226 T CB 1.198 70.039 68.868 -0.045 0.000 1.077 226 T HN 0.542 nan 8.240 nan 0.000 0.531 227 P HA 0.301 nan 4.420 nan 0.000 0.265 227 P C 1.135 178.388 177.300 -0.078 0.000 1.193 227 P CA 1.231 64.298 63.100 -0.054 0.000 0.765 227 P CB 0.153 31.831 31.700 -0.037 0.000 0.823 228 G N 1.834 110.570 108.800 -0.107 0.000 2.284 228 G HA2 -0.192 3.768 3.960 0.000 0.000 0.230 228 G HA3 -0.192 3.768 3.960 0.000 0.000 0.230 228 G C 0.028 174.771 174.900 -0.261 0.000 1.021 228 G CA 0.234 45.246 45.100 -0.146 0.000 0.619 228 G HN 0.665 nan 8.290 nan 0.000 0.510 229 E N 0.598 120.646 120.200 -0.254 0.000 2.232 229 E HA 0.728 5.078 4.350 0.000 0.000 0.264 229 E C -0.835 175.541 176.600 -0.374 0.000 0.973 229 E CA -1.161 55.056 56.400 -0.305 0.000 0.849 229 E CB 1.249 30.861 29.700 -0.147 0.000 1.198 229 E HN 0.337 nan 8.360 nan 0.000 0.407 230 H N 0.957 120.002 119.070 -0.043 0.000 2.472 230 H HA 0.158 4.714 4.556 0.000 0.000 0.338 230 H C 0.841 176.108 175.328 -0.101 0.000 1.133 230 H CA -0.617 55.401 56.048 -0.051 0.000 1.216 230 H CB 1.826 31.572 29.762 -0.028 0.000 1.497 230 H HN 0.727 nan 8.280 nan 0.000 0.500 231 R N 1.348 121.806 120.500 -0.070 0.000 2.127 231 R HA -0.079 4.261 4.340 0.000 0.000 0.238 231 R C -0.159 175.900 176.300 -0.403 0.000 1.134 231 R CA 1.554 57.458 56.100 -0.327 0.000 0.975 231 R CB -0.118 29.846 30.300 -0.560 0.000 0.865 231 R HN 0.187 nan 8.270 nan 0.000 0.447 232 F N 1.926 121.920 119.950 0.072 0.000 2.986 232 F HA 0.301 4.828 4.527 0.000 0.000 0.297 232 F C 1.461 177.286 175.800 0.041 0.000 1.210 232 F CA -0.894 57.141 58.000 0.059 0.000 1.346 232 F CB 0.283 39.345 39.000 0.104 0.000 1.007 232 F HN -0.023 nan 8.300 nan 0.000 0.512 233 E N 1.049 121.327 120.200 0.130 0.000 2.068 233 E HA -0.223 4.127 4.350 0.000 0.000 0.207 233 E C 2.185 178.829 176.600 0.075 0.000 1.032 233 E CA 1.807 58.258 56.400 0.086 0.000 0.839 233 E CB -0.291 29.432 29.700 0.039 0.000 0.758 233 E HN 0.494 nan 8.360 nan 0.000 0.457 234 G N -0.847 108.001 108.800 0.079 0.000 3.277 234 G HA2 0.015 3.975 3.960 0.000 0.000 0.243 234 G HA3 0.015 3.975 3.960 0.000 0.000 0.243 234 G C 0.839 175.789 174.900 0.084 0.000 1.107 234 G CA 0.615 45.754 45.100 0.066 0.000 0.771 234 G HN 0.288 nan 8.290 nan 0.000 0.544 235 T N -2.333 112.298 114.554 0.129 0.000 3.252 235 T HA 0.241 4.591 4.350 0.000 0.000 0.286 235 T C 1.215 175.995 174.700 0.132 0.000 1.013 235 T CA -0.093 62.084 62.100 0.130 0.000 0.914 235 T CB 0.569 69.531 68.868 0.157 0.000 1.131 235 T HN 0.095 nan 8.240 nan 0.000 0.529 236 E N 1.921 122.203 120.200 0.138 0.000 2.051 236 E HA -0.106 4.244 4.350 0.000 0.000 0.192 236 E C 1.909 178.608 176.600 0.165 0.000 0.991 236 E CA 1.130 57.639 56.400 0.181 0.000 0.799 236 E CB -0.311 29.454 29.700 0.108 0.000 0.748 236 E HN 0.425 nan 8.360 nan 0.000 0.449 237 E N 0.364 120.633 120.200 0.116 0.000 2.110 237 E HA -0.098 4.252 4.350 0.000 0.000 0.193 237 E C 1.906 178.545 176.600 0.065 0.000 0.988 237 E CA 0.792 57.246 56.400 0.090 0.000 0.804 237 E CB -0.145 29.596 29.700 0.067 0.000 0.745 237 E HN 0.311 nan 8.360 nan 0.000 0.458 238 I N -0.351 120.257 120.570 0.063 0.000 2.233 238 I HA -0.217 3.954 4.170 0.000 0.000 0.243 238 I C 2.081 178.219 176.117 0.034 0.000 1.093 238 I CA 0.422 61.752 61.300 0.050 0.000 1.380 238 I CB -0.151 37.886 38.000 0.063 0.000 1.067 238 I HN 0.170 nan 8.210 nan 0.000 0.413 239 L N 1.287 122.525 121.223 0.025 0.000 2.017 239 L HA -0.220 4.121 4.340 0.000 0.000 0.208 239 L C 2.464 179.306 176.870 -0.047 0.000 1.073 239 L CA 1.910 56.729 54.840 -0.034 0.000 0.745 239 L CB -0.780 41.193 42.059 -0.143 0.000 0.894 239 L HN 0.108 nan 8.230 nan 0.000 0.432 240 K N -0.889 119.503 120.400 -0.013 0.000 2.063 240 K HA -0.178 4.142 4.320 0.000 0.000 0.208 240 K C 1.974 178.551 176.600 -0.038 0.000 1.048 240 K CA 1.402 57.662 56.287 -0.045 0.000 0.928 240 K CB -0.208 32.291 32.500 -0.002 0.000 0.713 240 K HN 0.407 nan 8.250 nan 0.000 0.442 241 A N 1.580 124.395 122.820 -0.010 0.000 1.902 241 A HA -0.148 4.172 4.320 0.000 0.000 0.217 241 A C 2.051 179.624 177.584 -0.018 0.000 1.181 241 A CA 1.242 53.274 52.037 -0.008 0.000 0.623 241 A CB -0.435 18.570 19.000 0.008 0.000 0.818 241 A HN 0.242 nan 8.150 nan 0.000 0.443 242 R N -0.299 120.188 120.500 -0.023 0.000 2.081 242 R HA -0.050 4.290 4.340 0.000 0.000 0.235 242 R C 2.008 178.275 176.300 -0.055 0.000 1.131 242 R CA 1.473 57.552 56.100 -0.035 0.000 0.960 242 R CB -0.915 29.362 30.300 -0.038 0.000 0.856 242 R HN 0.649 nan 8.270 nan 0.000 0.436 243 I N 0.578 121.104 120.570 -0.074 0.000 2.202 243 I HA -0.253 3.917 4.170 0.000 0.000 0.242 243 I C 2.000 178.079 176.117 -0.062 0.000 1.091 243 I CA 0.859 62.106 61.300 -0.088 0.000 1.368 243 I CB -0.268 37.660 38.000 -0.119 0.000 1.058 243 I HN 0.001 nan 8.210 nan 0.000 0.410 244 L N 0.727 121.917 121.223 -0.055 0.000 2.131 244 L HA -0.137 4.203 4.340 0.000 0.000 0.210 244 L C 2.649 179.511 176.870 -0.012 0.000 1.092 244 L CA 1.929 56.746 54.840 -0.038 0.000 0.759 244 L CB -1.378 40.658 42.059 -0.038 0.000 0.903 244 L HN 0.205 nan 8.230 nan 0.000 0.435 245 A N -1.992 120.823 122.820 -0.008 0.000 1.933 245 A HA -0.207 4.113 4.320 0.000 0.000 0.218 245 A C 2.630 180.239 177.584 0.040 0.000 1.175 245 A CA 1.943 53.988 52.037 0.012 0.000 0.628 245 A CB -0.732 18.269 19.000 0.002 0.000 0.814 245 A HN 0.390 nan 8.150 nan 0.000 0.444 246 S N -0.738 114.975 115.700 0.021 0.000 2.357 246 S HA 0.044 4.514 4.470 0.000 0.000 0.221 246 S C 2.242 176.874 174.600 0.053 0.000 1.031 246 S CA 1.343 59.570 58.200 0.045 0.000 0.982 246 S CB -0.452 62.749 63.200 0.001 0.000 0.853 246 S HN 0.772 nan 8.310 nan 0.000 0.458 247 A N 2.019 124.846 122.820 0.011 0.000 1.883 247 A HA -0.107 4.213 4.320 0.000 0.000 0.217 247 A C 2.216 179.810 177.584 0.016 0.000 1.186 247 A CA 1.406 53.442 52.037 -0.002 0.000 0.624 247 A CB -0.614 18.368 19.000 -0.030 0.000 0.822 247 A HN 0.566 nan 8.150 nan 0.000 0.444 248 R N -1.802 118.717 120.500 0.032 0.000 2.081 248 R HA -0.167 4.173 4.340 0.000 0.000 0.235 248 R C 2.267 178.622 176.300 0.092 0.000 1.131 248 R CA 1.694 57.822 56.100 0.047 0.000 0.960 248 R CB -0.553 29.772 30.300 0.041 0.000 0.856 248 R HN 0.791 nan 8.270 nan 0.000 0.436 249 H N 1.130 120.228 119.070 0.047 0.000 2.357 249 H HA -0.050 4.506 4.556 0.000 0.000 0.301 249 H C 2.065 177.464 175.328 0.118 0.000 1.082 249 H CA 1.773 57.879 56.048 0.095 0.000 1.342 249 H CB 0.111 29.912 29.762 0.064 0.000 1.389 249 H HN 0.003 nan 8.280 nan 0.000 0.511 250 K N -0.164 120.231 120.400 -0.008 0.000 2.057 250 K HA -0.112 4.208 4.320 0.000 0.000 0.207 250 K C 2.286 178.827 176.600 -0.098 0.000 1.049 250 K CA 1.058 57.304 56.287 -0.069 0.000 0.931 250 K CB -0.266 32.226 32.500 -0.014 0.000 0.714 250 K HN 0.329 nan 8.250 nan 0.000 0.440 251 A N 0.564 123.353 122.820 -0.051 0.000 1.908 251 A HA -0.228 4.092 4.320 0.000 0.000 0.218 251 A C 2.082 179.628 177.584 -0.064 0.000 1.181 251 A CA 1.705 53.711 52.037 -0.051 0.000 0.627 251 A CB -0.984 18.003 19.000 -0.021 0.000 0.818 251 A HN 0.638 nan 8.150 nan 0.000 0.445 252 Y N 0.732 120.944 120.300 -0.146 0.000 2.145 252 Y HA -0.166 4.384 4.550 0.000 0.000 0.286 252 Y C 2.218 178.016 175.900 -0.170 0.000 1.145 252 Y CA 1.934 59.947 58.100 -0.145 0.000 1.148 252 Y CB -0.531 37.840 38.460 -0.148 0.000 0.981 252 Y HN 0.048 nan 8.280 nan 0.000 0.507 253 V N -0.585 119.013 119.914 -0.527 0.000 2.343 253 V HA -0.288 3.833 4.120 0.000 0.000 0.247 253 V C 2.418 178.304 176.094 -0.346 0.000 1.051 253 V CA 1.757 63.746 62.300 -0.517 0.000 1.036 253 V CB -0.926 30.706 31.823 -0.318 0.000 0.654 253 V HN 0.374 nan 8.190 nan 0.000 0.451 254 V N -0.103 119.670 119.914 -0.236 0.000 2.358 254 V HA -0.215 3.905 4.120 0.000 0.000 0.246 254 V C 2.546 178.539 176.094 -0.168 0.000 1.047 254 V CA 2.229 64.432 62.300 -0.162 0.000 1.035 254 V CB -0.602 31.153 31.823 -0.113 0.000 0.658 254 V HN 0.559 nan 8.190 nan 0.000 0.452 255 S N 0.295 115.881 115.700 -0.190 0.000 2.399 255 S HA -0.130 4.340 4.470 0.000 0.000 0.231 255 S C 2.042 176.531 174.600 -0.185 0.000 1.022 255 S CA 1.354 59.458 58.200 -0.159 0.000 0.983 255 S CB -0.325 62.798 63.200 -0.129 0.000 0.803 255 S HN 0.661 nan 8.310 nan 0.000 0.480 256 A N 0.190 122.837 122.820 -0.289 0.000 2.081 256 A HA 0.158 4.478 4.320 0.000 0.000 0.214 256 A C 0.832 178.310 177.584 -0.177 0.000 1.158 256 A CA 0.719 52.597 52.037 -0.264 0.000 0.724 256 A CB 0.189 18.928 19.000 -0.435 0.000 0.826 256 A HN 0.352 nan 8.150 nan 0.000 0.463 257 D N -1.362 118.941 120.400 -0.163 0.000 3.250 257 D HA 0.073 4.713 4.640 0.000 0.000 0.252 257 D C 0.553 176.799 176.300 -0.090 0.000 1.342 257 D CA -0.159 53.775 54.000 -0.109 0.000 0.807 257 D CB -0.130 40.605 40.800 -0.107 0.000 1.449 257 D HN 0.296 nan 8.370 nan 0.000 0.610 258 E N 0.908 121.061 120.200 -0.078 0.000 2.070 258 E HA -0.170 4.180 4.350 0.000 0.000 0.197 258 E C 0.822 177.400 176.600 -0.038 0.000 1.004 258 E CA 0.960 57.324 56.400 -0.059 0.000 0.805 258 E CB 0.297 29.968 29.700 -0.050 0.000 0.744 258 E HN 0.266 nan 8.360 nan 0.000 0.451 259 R N 0.606 121.088 120.500 -0.029 0.000 2.568 259 R HA 0.083 4.423 4.340 0.000 0.000 0.288 259 R C -0.514 175.774 176.300 -0.020 0.000 1.077 259 R CA 0.167 56.258 56.100 -0.016 0.000 1.102 259 R CB -0.002 30.296 30.300 -0.005 0.000 1.278 259 R HN 0.234 nan 8.270 nan 0.000 0.560 260 E N 0.013 120.194 120.200 -0.031 0.000 2.369 260 E HA -0.207 4.143 4.350 0.000 0.000 0.165 260 E C 0.524 177.111 176.600 -0.021 0.000 1.622 260 E CA 0.265 56.648 56.400 -0.028 0.000 0.660 260 E CB -0.843 28.845 29.700 -0.021 0.000 1.085 260 E HN 0.628 nan 8.360 nan 0.000 0.346 261 G N 1.067 109.852 108.800 -0.025 0.000 2.719 261 G HA2 0.417 4.377 3.960 0.000 0.000 0.211 261 G HA3 0.417 4.377 3.960 0.000 0.000 0.211 261 G C 0.782 175.672 174.900 -0.018 0.000 1.140 261 G CA 0.794 45.882 45.100 -0.019 0.000 0.790 261 G HN 0.672 nan 8.290 nan 0.000 0.529 262 G N 0.021 108.807 108.800 -0.024 0.000 3.311 262 G HA2 0.130 4.090 3.960 0.000 0.000 0.130 262 G HA3 0.130 4.090 3.960 0.000 0.000 0.130 262 G C 1.004 175.892 174.900 -0.021 0.000 1.323 262 G CA 0.430 45.518 45.100 -0.019 0.000 1.262 262 G HN 0.165 nan 8.290 nan 0.000 0.678 263 L N 1.518 122.721 121.223 -0.034 0.000 2.103 263 L HA -0.002 4.338 4.340 0.000 0.000 0.215 263 L C 2.640 179.487 176.870 -0.037 0.000 1.080 263 L CA 2.666 57.485 54.840 -0.036 0.000 0.764 263 L CB -0.309 41.708 42.059 -0.069 0.000 0.890 263 L HN 0.415 nan 8.230 nan 0.000 0.435 264 R N -0.579 119.889 120.500 -0.053 0.000 2.193 264 R HA -0.168 4.172 4.340 0.000 0.000 0.229 264 R C 2.019 178.306 176.300 -0.022 0.000 1.110 264 R CA 1.519 57.589 56.100 -0.051 0.000 0.988 264 R CB -0.352 29.913 30.300 -0.059 0.000 0.871 264 R HN 0.623 nan 8.270 nan 0.000 0.458 265 N N 0.238 118.935 118.700 -0.005 0.000 2.137 265 N HA -0.209 4.531 4.740 0.000 0.000 0.190 265 N C 1.570 177.103 175.510 0.040 0.000 1.017 265 N CA 1.333 54.393 53.050 0.017 0.000 0.859 265 N CB -0.159 38.347 38.487 0.031 0.000 1.002 265 N HN 0.227 nan 8.380 nan 0.000 0.428 266 L N 0.852 122.104 121.223 0.048 0.000 2.189 266 L HA -0.184 4.156 4.340 0.000 0.000 0.214 266 L C 1.867 178.804 176.870 0.112 0.000 1.097 266 L CA 0.872 55.765 54.840 0.088 0.000 0.764 266 L CB -0.472 41.637 42.059 0.083 0.000 0.900 266 L HN 0.282 nan 8.230 nan 0.000 0.436 267 L N -0.657 120.595 121.223 0.048 0.000 2.551 267 L HA -0.104 4.237 4.340 0.000 0.000 0.228 267 L C 1.756 178.556 176.870 -0.116 0.000 1.153 267 L CA 0.643 55.493 54.840 0.016 0.000 0.851 267 L CB -0.503 41.540 42.059 -0.026 0.000 0.959 267 L HN 0.366 nan 8.230 nan 0.000 0.451 268 N N -0.652 117.990 118.700 -0.097 0.000 2.314 268 N HA -0.057 4.683 4.740 0.000 0.000 0.200 268 N C 0.026 175.575 175.510 0.065 0.000 1.135 268 N CA -0.369 52.548 53.050 -0.221 0.000 0.835 268 N CB 0.301 38.743 38.487 -0.076 0.000 0.989 268 N HN 0.193 nan 8.380 nan 0.000 0.478 269 W N 1.031 122.338 121.300 0.013 0.000 2.295 269 W HA 0.154 4.814 4.660 -0.000 0.000 0.335 269 W C 1.306 177.930 176.519 0.175 0.000 1.351 269 W CA 1.344 58.738 57.345 0.081 0.000 1.273 269 W CB 0.029 29.527 29.460 0.064 0.000 1.214 269 W HN 0.275 nan 8.180 nan 0.000 0.563 270 G N 3.431 111.887 108.800 -0.573 0.000 2.205 270 G HA2 -0.418 3.542 3.960 0.000 0.000 0.261 270 G HA3 -0.418 3.542 3.960 0.000 0.000 0.261 270 G C 0.784 175.474 174.900 -0.350 0.000 0.980 270 G CA 0.727 45.449 45.100 -0.630 0.000 0.632 270 G HN 0.715 nan 8.290 nan 0.000 0.533 271 H N 0.410 119.297 119.070 -0.306 0.000 2.544 271 H HA 0.329 4.885 4.556 0.000 0.000 0.269 271 H C 2.673 177.866 175.328 -0.226 0.000 0.970 271 H CA 1.348 57.179 56.048 -0.362 0.000 1.219 271 H CB 0.240 29.769 29.762 -0.388 0.000 1.421 271 H HN 0.415 nan 8.280 nan 0.000 0.555 272 S N -0.060 115.640 115.700 -0.001 0.000 2.355 272 S HA -0.064 4.406 4.470 0.000 0.000 0.222 272 S C 2.065 176.665 174.600 -0.000 0.000 1.031 272 S CA 1.083 59.301 58.200 0.031 0.000 0.993 272 S CB 0.003 63.225 63.200 0.038 0.000 0.859 272 S HN 0.327 nan 8.310 nan 0.000 0.453 273 I N 1.143 121.678 120.570 -0.058 0.000 2.584 273 I HA 0.015 4.185 4.170 0.000 0.000 0.255 273 I C 2.633 178.693 176.117 -0.095 0.000 1.145 273 I CA 0.679 61.940 61.300 -0.064 0.000 1.462 273 I CB -0.711 37.239 38.000 -0.084 0.000 1.102 273 I HN 0.348 nan 8.210 nan 0.000 0.433 274 G N 0.138 108.823 108.800 -0.192 0.000 2.446 274 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 274 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 274 G C 1.445 176.268 174.900 -0.128 0.000 1.168 274 G CA 0.884 45.823 45.100 -0.269 0.000 0.771 274 G HN 0.429 nan 8.290 nan 0.000 0.551 275 H N 0.157 119.186 119.070 -0.069 0.000 2.423 275 H HA 0.150 4.706 4.556 0.000 0.000 0.297 275 H C 2.913 178.244 175.328 0.005 0.000 1.075 275 H CA 0.434 56.485 56.048 0.006 0.000 1.342 275 H CB 0.198 29.997 29.762 0.061 0.000 1.395 275 H HN 0.438 nan 8.280 nan 0.000 0.530 276 A N 0.723 123.615 122.820 0.120 0.000 1.969 276 A HA -0.118 4.202 4.320 0.000 0.000 0.218 276 A C 2.255 179.873 177.584 0.057 0.000 1.169 276 A CA 1.109 53.192 52.037 0.077 0.000 0.635 276 A CB -0.443 18.589 19.000 0.052 0.000 0.810 276 A HN 0.324 nan 8.150 nan 0.000 0.445 277 I N -1.105 119.483 120.570 0.030 0.000 2.333 277 I HA -0.174 3.996 4.170 0.000 0.000 0.246 277 I C 2.490 178.622 176.117 0.025 0.000 1.106 277 I CA 1.438 62.746 61.300 0.013 0.000 1.411 277 I CB -0.253 37.731 38.000 -0.026 0.000 1.082 277 I HN 0.473 nan 8.210 nan 0.000 0.420 278 E N 1.435 121.659 120.200 0.041 0.000 2.118 278 E HA -0.254 4.096 4.350 0.000 0.000 0.195 278 E C 2.238 178.872 176.600 0.057 0.000 0.992 278 E CA 1.301 57.738 56.400 0.062 0.000 0.804 278 E CB -0.017 29.765 29.700 0.137 0.000 0.741 278 E HN 0.476 nan 8.360 nan 0.000 0.458 279 A N 0.531 123.387 122.820 0.060 0.000 1.978 279 A HA -0.167 4.153 4.320 0.000 0.000 0.220 279 A C 2.030 179.638 177.584 0.040 0.000 1.170 279 A CA 1.356 53.421 52.037 0.046 0.000 0.636 279 A CB -0.423 18.611 19.000 0.057 0.000 0.810 279 A HN 0.350 nan 8.150 nan 0.000 0.448 280 I N -1.221 119.372 120.570 0.039 0.000 2.628 280 I HA -0.037 4.133 4.170 0.000 0.000 0.255 280 I C 1.813 177.939 176.117 0.014 0.000 1.119 280 I CA 0.591 61.907 61.300 0.027 0.000 1.448 280 I CB -0.139 37.879 38.000 0.030 0.000 1.133 280 I HN 0.175 nan 8.210 nan 0.000 0.438 281 L N -0.020 121.211 121.223 0.014 0.000 2.558 281 L HA 0.070 4.410 4.340 0.000 0.000 0.225 281 L C 1.256 178.131 176.870 0.008 0.000 1.128 281 L CA 0.129 54.972 54.840 0.005 0.000 0.868 281 L CB -0.465 41.595 42.059 0.002 0.000 1.006 281 L HN 0.180 nan 8.230 nan 0.000 0.454 282 T N 1.359 115.923 114.554 0.017 0.000 2.913 282 T HA 0.163 4.513 4.350 0.000 0.000 0.297 282 T C -1.552 173.154 174.700 0.010 0.000 1.029 282 T CA -1.208 60.904 62.100 0.019 0.000 1.104 282 T CB 1.137 70.022 68.868 0.028 0.000 0.964 282 T HN 0.012 nan 8.240 nan 0.000 0.532 283 P HA 0.173 nan 4.420 nan 0.000 0.262 283 P C 0.544 177.851 177.300 0.011 0.000 1.304 283 P CA 0.099 63.206 63.100 0.012 0.000 0.859 283 P CB 0.445 32.151 31.700 0.009 0.000 1.310 284 Q N -0.074 119.730 119.800 0.006 0.000 2.079 284 Q HA 0.021 4.361 4.340 0.000 0.000 0.200 284 Q C 0.914 176.918 176.000 0.007 0.000 0.974 284 Q CA 1.149 56.954 55.803 0.003 0.000 0.840 284 Q CB -0.183 28.552 28.738 -0.005 0.000 0.898 284 Q HN 0.253 nan 8.270 nan 0.000 0.430 285 I N 1.388 121.963 120.570 0.007 0.000 2.336 285 I HA 0.189 4.359 4.170 0.000 0.000 0.292 285 I C 0.144 176.271 176.117 0.017 0.000 0.991 285 I CA -0.764 60.539 61.300 0.007 0.000 1.227 285 I CB 0.553 38.551 38.000 -0.003 0.000 1.366 285 I HN 0.114 nan 8.210 nan 0.000 0.466 286 L N 4.432 125.666 121.223 0.019 0.000 2.474 286 L HA 0.059 4.399 4.340 0.000 0.000 0.259 286 L C 1.813 178.710 176.870 0.046 0.000 1.232 286 L CA -0.233 54.631 54.840 0.040 0.000 0.821 286 L CB -0.009 42.072 42.059 0.036 0.000 1.108 286 L HN 0.610 nan 8.230 nan 0.000 0.495 287 H N 0.759 119.820 119.070 -0.015 0.000 2.321 287 H HA -0.096 4.461 4.556 0.000 0.000 0.300 287 H C 1.799 177.082 175.328 -0.075 0.000 1.087 287 H CA 1.903 57.936 56.048 -0.026 0.000 1.319 287 H CB -0.139 29.627 29.762 0.006 0.000 1.379 287 H HN 0.739 nan 8.280 nan 0.000 0.501 288 G N -0.116 108.611 108.800 -0.122 0.000 2.422 288 G HA2 -0.228 3.733 3.960 0.000 0.000 0.218 288 G HA3 -0.228 3.733 3.960 0.000 0.000 0.218 288 G C 1.541 176.330 174.900 -0.185 0.000 1.146 288 G CA 0.787 45.777 45.100 -0.183 0.000 0.769 288 G HN 0.534 nan 8.290 nan 0.000 0.547 289 E N -0.520 119.610 120.200 -0.116 0.000 2.110 289 E HA -0.102 4.248 4.350 0.000 0.000 0.193 289 E C 2.519 179.036 176.600 -0.138 0.000 0.988 289 E CA 0.982 57.327 56.400 -0.092 0.000 0.804 289 E CB -0.181 29.494 29.700 -0.042 0.000 0.745 289 E HN 0.434 nan 8.360 nan 0.000 0.458 290 C N 0.185 119.375 119.300 -0.183 0.000 2.450 290 C HA -0.017 4.443 4.460 0.000 0.000 0.279 290 C C 2.652 177.447 174.990 -0.325 0.000 1.335 290 C CA 0.065 58.959 59.018 -0.206 0.000 1.749 290 C CB -0.432 27.206 27.740 -0.169 0.000 1.963 290 C HN 0.247 nan 8.230 nan 0.000 0.501 291 V N 1.293 120.923 119.914 -0.474 0.000 2.548 291 V HA -0.140 3.980 4.120 0.000 0.000 0.249 291 V C 2.649 178.512 176.094 -0.384 0.000 1.055 291 V CA 1.952 63.909 62.300 -0.573 0.000 1.065 291 V CB -1.045 30.354 31.823 -0.708 0.000 0.681 291 V HN 0.578 nan 8.190 nan 0.000 0.462 292 A N 0.339 123.000 122.820 -0.265 0.000 1.877 292 A HA -0.176 4.144 4.320 0.000 0.000 0.216 292 A C 2.141 179.621 177.584 -0.172 0.000 1.186 292 A CA 1.939 53.869 52.037 -0.178 0.000 0.620 292 A CB -0.505 18.433 19.000 -0.102 0.000 0.822 292 A HN 0.499 nan 8.150 nan 0.000 0.443 293 I N -0.265 120.210 120.570 -0.158 0.000 2.286 293 I HA -0.179 3.992 4.170 0.000 0.000 0.248 293 I C 2.657 178.672 176.117 -0.170 0.000 1.115 293 I CA 1.063 62.286 61.300 -0.129 0.000 1.392 293 I CB -0.664 37.277 38.000 -0.099 0.000 1.065 293 I HN 0.394 nan 8.210 nan 0.000 0.418 294 G N 0.628 109.284 108.800 -0.241 0.000 2.432 294 G HA2 -0.209 3.751 3.960 0.000 0.000 0.219 294 G HA3 -0.209 3.751 3.960 0.000 0.000 0.219 294 G C 1.751 176.425 174.900 -0.377 0.000 1.135 294 G CA 0.436 45.367 45.100 -0.282 0.000 0.767 294 G HN 0.220 nan 8.290 nan 0.000 0.550 295 M N -0.069 119.236 119.600 -0.491 0.000 2.132 295 M HA -0.036 4.444 4.480 0.000 0.000 0.263 295 M C 2.686 178.789 176.300 -0.328 0.000 1.065 295 M CA 0.880 55.722 55.300 -0.763 0.000 1.122 295 M CB -0.230 31.906 32.600 -0.774 0.000 1.365 295 M HN 0.113 nan 8.290 nan 0.000 0.411 296 V N 0.450 120.267 119.914 -0.163 0.000 2.295 296 V HA -0.254 3.866 4.120 0.000 0.000 0.246 296 V C 2.401 178.480 176.094 -0.025 0.000 1.049 296 V CA 1.542 63.821 62.300 -0.036 0.000 1.024 296 V CB -0.662 31.146 31.823 -0.026 0.000 0.648 296 V HN 0.370 nan 8.190 nan 0.000 0.447 297 K N 0.029 120.387 120.400 -0.070 0.000 2.097 297 K HA -0.144 4.176 4.320 0.000 0.000 0.205 297 K C 2.035 178.622 176.600 -0.023 0.000 1.050 297 K CA 1.331 57.589 56.287 -0.048 0.000 0.938 297 K CB -0.252 32.207 32.500 -0.068 0.000 0.718 297 K HN 0.585 nan 8.250 nan 0.000 0.442 298 E N 0.236 120.408 120.200 -0.046 0.000 2.158 298 E HA -0.035 4.316 4.350 0.000 0.000 0.191 298 E C 1.934 178.647 176.600 0.189 0.000 0.982 298 E CA 0.619 57.048 56.400 0.047 0.000 0.823 298 E CB 0.042 29.730 29.700 -0.019 0.000 0.766 298 E HN 0.243 nan 8.360 nan 0.000 0.468 299 A N 1.436 124.388 122.820 0.219 0.000 1.898 299 A HA -0.218 4.102 4.320 0.000 0.000 0.216 299 A C 1.942 179.606 177.584 0.133 0.000 1.181 299 A CA 1.250 53.443 52.037 0.260 0.000 0.620 299 A CB -0.315 18.856 19.000 0.285 0.000 0.819 299 A HN 0.131 nan 8.150 nan 0.000 0.442 300 E N -0.832 119.422 120.200 0.090 0.000 2.085 300 E HA -0.206 4.144 4.350 0.000 0.000 0.194 300 E C 1.939 178.587 176.600 0.080 0.000 0.994 300 E CA 1.297 57.736 56.400 0.065 0.000 0.801 300 E CB -0.212 29.508 29.700 0.032 0.000 0.743 300 E HN 0.509 nan 8.360 nan 0.000 0.453 301 L N 0.726 121.993 121.223 0.072 0.000 2.046 301 L HA -0.125 4.215 4.340 0.000 0.000 0.208 301 L C 2.159 179.093 176.870 0.107 0.000 1.077 301 L CA 2.071 56.962 54.840 0.085 0.000 0.747 301 L CB -0.574 41.520 42.059 0.059 0.000 0.896 301 L HN 0.028 nan 8.230 nan 0.000 0.432 302 A N -0.443 122.426 122.820 0.082 0.000 1.933 302 A HA -0.240 4.080 4.320 0.000 0.000 0.218 302 A C 2.560 180.143 177.584 -0.001 0.000 1.175 302 A CA 1.781 53.831 52.037 0.021 0.000 0.628 302 A CB -0.658 18.361 19.000 0.031 0.000 0.814 302 A HN 0.517 nan 8.150 nan 0.000 0.444 303 R N -1.354 119.168 120.500 0.037 0.000 2.075 303 R HA -0.200 4.140 4.340 0.000 0.000 0.232 303 R C 2.157 178.474 176.300 0.028 0.000 1.126 303 R CA 1.818 57.930 56.100 0.021 0.000 0.963 303 R CB -0.459 29.863 30.300 0.037 0.000 0.858 303 R HN 0.751 nan 8.270 nan 0.000 0.435 304 H N 0.293 119.351 119.070 -0.019 0.000 2.422 304 H HA -0.062 4.495 4.556 0.000 0.000 0.298 304 H C 1.510 176.819 175.328 -0.032 0.000 1.098 304 H CA 1.702 57.739 56.048 -0.019 0.000 1.315 304 H CB -0.073 29.683 29.762 -0.011 0.000 1.382 304 H HN 0.195 nan 8.280 nan 0.000 0.523 305 L N -0.533 120.637 121.223 -0.088 0.000 2.591 305 L HA 0.174 4.514 4.340 0.000 0.000 0.228 305 L C 1.556 178.328 176.870 -0.164 0.000 1.133 305 L CA 0.450 55.198 54.840 -0.153 0.000 0.880 305 L CB 0.014 42.018 42.059 -0.091 0.000 1.033 305 L HN 0.645 nan 8.230 nan 0.000 0.450 306 G N 0.374 109.091 108.800 -0.138 0.000 2.160 306 G HA2 -0.304 3.656 3.960 0.000 0.000 0.251 306 G HA3 -0.304 3.656 3.960 0.000 0.000 0.251 306 G C 0.694 175.520 174.900 -0.123 0.000 1.008 306 G CA 0.601 45.633 45.100 -0.114 0.000 0.724 306 G HN 0.429 nan 8.290 nan 0.000 0.514 307 I N -1.381 119.093 120.570 -0.159 0.000 3.081 307 I HA 0.326 4.496 4.170 0.000 0.000 0.274 307 I C 1.086 177.131 176.117 -0.121 0.000 1.178 307 I CA 0.190 61.363 61.300 -0.211 0.000 1.460 307 I CB 0.203 37.952 38.000 -0.419 0.000 1.137 307 I HN 0.234 nan 8.210 nan 0.000 0.443 308 L N 0.693 121.865 121.223 -0.085 0.000 2.334 308 L HA 0.455 4.795 4.340 0.000 0.000 0.273 308 L C -0.244 176.604 176.870 -0.038 0.000 1.013 308 L CA -0.574 54.232 54.840 -0.056 0.000 0.816 308 L CB 1.253 43.289 42.059 -0.039 0.000 1.278 308 L HN -0.179 nan 8.230 nan 0.000 0.431 309 K N 1.724 122.102 120.400 -0.036 0.000 2.270 309 K HA 0.410 4.730 4.320 0.000 0.000 0.276 309 K C 1.097 177.690 176.600 -0.012 0.000 1.023 309 K CA 0.894 57.166 56.287 -0.025 0.000 0.955 309 K CB 1.253 33.736 32.500 -0.028 0.000 0.975 309 K HN 0.763 nan 8.250 nan 0.000 0.471 310 G N 1.494 110.292 108.800 -0.004 0.000 2.448 310 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 1.228 176.135 174.900 0.010 0.000 1.127 310 G CA 0.670 45.775 45.100 0.008 0.000 0.766 310 G HN 0.464 nan 8.290 nan 0.000 0.552 311 V N 0.946 120.861 119.914 0.002 0.000 2.515 311 V HA 0.035 4.155 4.120 0.000 0.000 0.250 311 V C 3.093 179.188 176.094 0.002 0.000 1.058 311 V CA 2.147 64.450 62.300 0.005 0.000 1.064 311 V CB -0.333 31.489 31.823 -0.001 0.000 0.675 311 V HN 0.430 nan 8.190 nan 0.000 0.461 312 A N -0.595 122.216 122.820 -0.015 0.000 1.898 312 A HA -0.114 4.206 4.320 0.000 0.000 0.216 312 A C 2.300 179.884 177.584 0.001 0.000 1.181 312 A CA 1.921 53.935 52.037 -0.039 0.000 0.620 312 A CB -0.638 18.319 19.000 -0.072 0.000 0.819 312 A HN 0.399 nan 8.150 nan 0.000 0.442 313 V N 1.198 121.129 119.914 0.027 0.000 2.287 313 V HA -0.275 3.845 4.120 0.000 0.000 0.248 313 V C 3.000 179.139 176.094 0.074 0.000 1.053 313 V CA 2.489 64.828 62.300 0.064 0.000 1.027 313 V CB -1.209 30.648 31.823 0.057 0.000 0.646 313 V HN 0.801 nan 8.190 nan 0.000 0.447 314 S N 0.435 116.169 115.700 0.057 0.000 2.402 314 S HA -0.257 4.213 4.470 0.000 0.000 0.229 314 S C 2.086 176.740 174.600 0.089 0.000 1.021 314 S CA 1.578 59.816 58.200 0.063 0.000 0.974 314 S CB -0.538 62.689 63.200 0.046 0.000 0.800 314 S HN 0.578 nan 8.310 nan 0.000 0.484 315 R N 0.848 121.404 120.500 0.093 0.000 2.092 315 R HA 0.106 4.446 4.340 0.000 0.000 0.231 315 R C 2.206 178.659 176.300 0.256 0.000 1.119 315 R CA 1.445 57.633 56.100 0.148 0.000 0.970 315 R CB -0.395 29.968 30.300 0.105 0.000 0.864 315 R HN 0.506 nan 8.270 nan 0.000 0.440 316 I N 0.025 120.733 120.570 0.229 0.000 2.202 316 I HA -0.259 3.912 4.170 0.000 0.000 0.242 316 I C 2.183 178.451 176.117 0.252 0.000 1.091 316 I CA 0.972 62.479 61.300 0.344 0.000 1.368 316 I CB -0.148 38.027 38.000 0.292 0.000 1.058 316 I HN 0.018 nan 8.210 nan 0.000 0.410 317 V N 0.969 120.980 119.914 0.162 0.000 2.287 317 V HA -0.322 3.798 4.120 0.000 0.000 0.248 317 V C 2.395 178.552 176.094 0.106 0.000 1.053 317 V CA 1.931 64.297 62.300 0.111 0.000 1.027 317 V CB -0.732 31.137 31.823 0.077 0.000 0.646 317 V HN 0.397 nan 8.190 nan 0.000 0.447 318 K N -1.008 119.458 120.400 0.111 0.000 2.148 318 K HA -0.177 4.143 4.320 0.000 0.000 0.204 318 K C 2.274 178.927 176.600 0.088 0.000 1.050 318 K CA 1.545 57.883 56.287 0.085 0.000 0.942 318 K CB -0.528 32.018 32.500 0.077 0.000 0.724 318 K HN 0.554 nan 8.250 nan 0.000 0.446 319 C N 1.186 120.569 119.300 0.139 0.000 2.446 319 C HA -0.026 4.434 4.460 0.000 0.000 0.277 319 C C 2.439 177.526 174.990 0.161 0.000 1.275 319 C CA 0.476 59.558 59.018 0.107 0.000 1.727 319 C CB -0.879 26.892 27.740 0.053 0.000 2.010 319 C HN 0.388 nan 8.230 nan 0.000 0.486 320 L N 1.144 122.462 121.223 0.158 0.000 2.017 320 L HA -0.092 4.248 4.340 0.000 0.000 0.208 320 L C 3.021 179.967 176.870 0.128 0.000 1.073 320 L CA 1.755 56.682 54.840 0.144 0.000 0.745 320 L CB -0.834 41.282 42.059 0.095 0.000 0.894 320 L HN 0.424 nan 8.230 nan 0.000 0.432 321 A N -0.028 122.844 122.820 0.086 0.000 1.972 321 A HA -0.157 4.163 4.320 0.000 0.000 0.219 321 A C 2.480 180.085 177.584 0.035 0.000 1.169 321 A CA 1.611 53.681 52.037 0.056 0.000 0.635 321 A CB -0.635 18.389 19.000 0.040 0.000 0.810 321 A HN 0.419 nan 8.150 nan 0.000 0.446 322 A N -2.060 120.764 122.820 0.006 0.000 2.070 322 A HA -0.032 4.288 4.320 0.000 0.000 0.220 322 A C 1.784 179.254 177.584 -0.190 0.000 1.159 322 A CA 1.320 53.291 52.037 -0.111 0.000 0.656 322 A CB -0.578 18.308 19.000 -0.190 0.000 0.800 322 A HN 0.589 nan 8.150 nan 0.000 0.453 323 Y N -1.297 119.016 120.300 0.022 0.000 2.457 323 Y HA 0.356 4.906 4.550 0.000 0.000 0.263 323 Y C 1.779 177.709 175.900 0.051 0.000 1.164 323 Y CA 0.214 58.339 58.100 0.043 0.000 1.274 323 Y CB 0.353 38.838 38.460 0.042 0.000 1.097 323 Y HN 0.431 nan 8.280 nan 0.000 0.523 324 G N 0.309 109.196 108.800 0.145 0.000 2.157 324 G HA2 -0.263 3.697 3.960 0.000 0.000 0.239 324 G HA3 -0.263 3.697 3.960 0.000 0.000 0.239 324 G C -0.004 174.950 174.900 0.091 0.000 0.982 324 G CA -0.130 45.032 45.100 0.102 0.000 0.650 324 G HN 0.205 nan 8.290 nan 0.000 0.527 325 L N 2.253 123.535 121.223 0.099 0.000 2.395 325 L HA 0.452 4.792 4.340 0.000 0.000 0.269 325 L C -1.114 175.776 176.870 0.033 0.000 1.133 325 L CA -2.020 52.854 54.840 0.056 0.000 0.812 325 L CB 0.832 42.919 42.059 0.045 0.000 1.125 325 L HN 0.003 nan 8.230 nan 0.000 0.452 326 P HA 0.089 nan 4.420 nan 0.000 0.274 326 P C -0.154 177.142 177.300 -0.007 0.000 1.231 326 P CA -0.271 62.831 63.100 0.002 0.000 0.790 326 P CB 1.062 32.757 31.700 -0.008 0.000 0.951 327 T N -2.959 111.593 114.554 -0.002 0.000 3.091 327 T HA 0.309 4.659 4.350 0.000 0.000 0.277 327 T C 0.348 175.040 174.700 -0.013 0.000 0.996 327 T CA -0.201 61.895 62.100 -0.006 0.000 0.897 327 T CB -0.478 68.399 68.868 0.014 0.000 1.109 327 T HN 0.630 nan 8.240 nan 0.000 0.534 328 S N -0.309 115.383 115.700 -0.013 0.000 2.567 328 S HA 0.521 4.991 4.470 0.000 0.000 0.270 328 S C 0.248 174.842 174.600 -0.009 0.000 1.152 328 S CA -0.985 57.207 58.200 -0.013 0.000 0.835 328 S CB 0.681 63.879 63.200 -0.005 0.000 1.115 328 S HN 0.051 nan 8.310 nan 0.000 0.459 329 L N 0.819 122.037 121.223 -0.007 0.000 2.201 329 L HA 0.062 4.402 4.340 0.000 0.000 0.212 329 L C 2.016 178.898 176.870 0.019 0.000 1.105 329 L CA 0.810 55.653 54.840 0.006 0.000 0.775 329 L CB -0.298 41.767 42.059 0.010 0.000 0.913 329 L HN 0.655 nan 8.230 nan 0.000 0.440 330 K N -0.016 120.391 120.400 0.013 0.000 2.525 330 K HA -0.023 4.297 4.320 0.000 0.000 0.192 330 K C 0.368 176.978 176.600 0.017 0.000 1.029 330 K CA 0.040 56.337 56.287 0.017 0.000 1.029 330 K CB -0.460 32.044 32.500 0.007 0.000 0.814 330 K HN 0.311 nan 8.250 nan 0.000 0.503 331 D N 0.384 120.792 120.400 0.013 0.000 2.478 331 D HA -0.067 4.573 4.640 0.000 0.000 0.234 331 D C 0.978 177.287 176.300 0.016 0.000 1.154 331 D CA 0.336 54.343 54.000 0.012 0.000 0.874 331 D CB 1.210 42.015 40.800 0.008 0.000 1.198 331 D HN 0.081 nan 8.370 nan 0.000 0.455 332 A N 5.273 128.102 122.820 0.015 0.000 1.851 332 A HA -0.225 4.095 4.320 0.000 0.000 0.216 332 A C 2.249 179.841 177.584 0.014 0.000 1.195 332 A CA 1.674 53.720 52.037 0.015 0.000 0.622 332 A CB -0.351 18.657 19.000 0.013 0.000 0.831 332 A HN 0.771 nan 8.150 nan 0.000 0.444 333 R N -0.527 119.981 120.500 0.013 0.000 2.103 333 R HA -0.129 4.211 4.340 0.000 0.000 0.242 333 R C 1.970 178.275 176.300 0.008 0.000 1.142 333 R CA 1.596 57.703 56.100 0.011 0.000 0.960 333 R CB -0.497 29.811 30.300 0.013 0.000 0.858 333 R HN 0.486 nan 8.270 nan 0.000 0.439 334 I N 0.878 121.453 120.570 0.009 0.000 2.208 334 I HA -0.257 3.913 4.170 0.000 0.000 0.245 334 I C 2.197 178.318 176.117 0.006 0.000 1.097 334 I CA 1.472 62.775 61.300 0.006 0.000 1.363 334 I CB -0.931 37.074 38.000 0.008 0.000 1.051 334 I HN 0.156 nan 8.210 nan 0.000 0.413 335 R N 1.558 122.068 120.500 0.016 0.000 2.096 335 R HA -0.171 4.169 4.340 0.000 0.000 0.235 335 R C 2.143 178.443 176.300 0.000 0.000 1.127 335 R CA 1.382 57.494 56.100 0.020 0.000 0.968 335 R CB -0.704 29.618 30.300 0.037 0.000 0.861 335 R HN 0.594 nan 8.270 nan 0.000 0.440 336 K N 0.409 120.810 120.400 0.002 0.000 2.076 336 K HA -0.003 4.317 4.320 0.000 0.000 0.204 336 K C 2.233 178.827 176.600 -0.010 0.000 1.051 336 K CA 0.919 57.204 56.287 -0.003 0.000 0.949 336 K CB -0.348 32.153 32.500 0.002 0.000 0.726 336 K HN 0.060 nan 8.250 nan 0.000 0.443 337 L N 1.952 123.170 121.223 -0.008 0.000 2.072 337 L HA -0.054 4.287 4.340 0.000 0.000 0.205 337 L C 2.041 178.897 176.870 -0.022 0.000 1.079 337 L CA 1.507 56.341 54.840 -0.010 0.000 0.752 337 L CB -0.496 41.561 42.059 -0.004 0.000 0.906 337 L HN 0.427 nan 8.230 nan 0.000 0.436 338 T N -1.918 112.618 114.554 -0.030 0.000 3.287 338 T HA 0.464 4.814 4.350 0.000 0.000 0.253 338 T C 0.599 175.245 174.700 -0.090 0.000 0.975 338 T CA -0.268 61.801 62.100 -0.052 0.000 0.912 338 T CB -0.268 68.571 68.868 -0.048 0.000 1.071 338 T HN 0.185 nan 8.240 nan 0.000 0.578 339 A N 0.837 123.616 122.820 -0.068 0.000 2.561 339 A HA 0.487 4.808 4.320 0.000 0.000 0.251 339 A C 1.537 179.052 177.584 -0.114 0.000 1.062 339 A CA 0.275 52.264 52.037 -0.079 0.000 0.761 339 A CB -1.227 17.747 19.000 -0.043 0.000 0.986 339 A HN 1.780 nan 8.150 nan 0.000 0.510 340 G N 1.642 110.333 108.800 -0.182 0.000 2.326 340 G HA2 -0.157 3.803 3.960 0.000 0.000 0.286 340 G HA3 -0.157 3.803 3.960 0.000 0.000 0.286 340 G C -0.211 174.559 174.900 -0.216 0.000 1.096 340 G CA 0.608 45.598 45.100 -0.184 0.000 1.003 340 G HN 1.086 nan 8.290 nan 0.000 0.503 341 K N 0.133 120.304 120.400 -0.382 0.000 2.592 341 K HA 0.322 4.643 4.320 0.000 0.000 0.265 341 K C -1.277 175.103 176.600 -0.366 0.000 1.006 341 K CA -0.820 55.308 56.287 -0.265 0.000 0.907 341 K CB 1.043 33.462 32.500 -0.136 0.000 1.309 341 K HN 0.335 nan 8.250 nan 0.000 0.452 342 H N 0.918 119.984 119.070 -0.006 0.000 2.600 342 H HA 0.322 4.878 4.556 0.000 0.000 0.357 342 H C -0.798 174.527 175.328 -0.006 0.000 1.106 342 H CA -0.679 55.365 56.048 -0.006 0.000 1.193 342 H CB 1.651 31.408 29.762 -0.007 0.000 1.594 342 H HN 0.518 nan 8.280 nan 0.000 0.526 343 C N 3.555 122.935 119.300 0.134 0.000 2.158 343 C HA 0.237 4.697 4.460 0.000 0.000 0.350 343 C C 1.225 176.246 174.990 0.053 0.000 1.064 343 C CA -0.750 58.310 59.018 0.071 0.000 1.507 343 C CB -1.840 25.928 27.740 0.048 0.000 1.934 343 C HN 0.734 nan 8.230 nan 0.000 0.479 344 S N 2.172 117.900 115.700 0.047 0.000 2.600 344 S HA 0.241 4.712 4.470 0.000 0.000 0.265 344 S C 1.077 175.690 174.600 0.022 0.000 1.325 344 S CA -0.512 57.702 58.200 0.023 0.000 1.002 344 S CB 0.763 63.973 63.200 0.017 0.000 0.921 344 S HN 0.444 nan 8.310 nan 0.000 0.554 345 V N 1.292 121.213 119.914 0.011 0.000 2.427 345 V HA -0.129 3.991 4.120 0.000 0.000 0.248 345 V C 2.205 178.318 176.094 0.031 0.000 1.051 345 V CA 2.080 64.389 62.300 0.014 0.000 1.048 345 V CB -0.931 30.893 31.823 0.001 0.000 0.666 345 V HN 0.853 nan 8.190 nan 0.000 0.456 346 D N -0.494 119.925 120.400 0.032 0.000 2.144 346 D HA -0.187 4.453 4.640 0.000 0.000 0.199 346 D C 2.210 178.563 176.300 0.089 0.000 0.984 346 D CA 1.324 55.354 54.000 0.051 0.000 0.834 346 D CB -0.077 40.740 40.800 0.029 0.000 0.955 346 D HN 0.408 nan 8.370 nan 0.000 0.465 347 Q N 0.595 120.433 119.800 0.065 0.000 2.079 347 Q HA -0.024 4.316 4.340 0.000 0.000 0.200 347 Q C 2.264 178.353 176.000 0.148 0.000 0.974 347 Q CA 0.922 56.778 55.803 0.088 0.000 0.840 347 Q CB -0.386 28.374 28.738 0.037 0.000 0.898 347 Q HN 0.280 nan 8.270 nan 0.000 0.430 348 L N -0.694 120.585 121.223 0.094 0.000 2.046 348 L HA -0.169 4.171 4.340 0.000 0.000 0.208 348 L C 2.325 179.246 176.870 0.086 0.000 1.077 348 L CA 0.876 55.764 54.840 0.079 0.000 0.747 348 L CB -0.486 41.599 42.059 0.042 0.000 0.896 348 L HN 0.306 nan 8.230 nan 0.000 0.432 349 M N -1.036 118.616 119.600 0.087 0.000 2.159 349 M HA -0.218 4.262 4.480 0.000 0.000 0.263 349 M C 2.367 178.720 176.300 0.087 0.000 1.063 349 M CA 1.720 57.063 55.300 0.071 0.000 1.110 349 M CB -1.121 31.518 32.600 0.065 0.000 1.374 349 M HN 0.190 nan 8.290 nan 0.000 0.411 350 F N 2.117 122.071 119.950 0.007 0.000 2.075 350 F HA -0.237 4.290 4.527 0.000 0.000 0.297 350 F C 1.938 177.744 175.800 0.010 0.000 1.113 350 F CA 1.735 59.740 58.000 0.008 0.000 1.218 350 F CB -0.442 38.562 39.000 0.006 0.000 0.984 350 F HN 0.206 nan 8.300 nan 0.000 0.472 351 N N 0.267 119.052 118.700 0.143 0.000 2.223 351 N HA -0.188 4.552 4.740 0.000 0.000 0.185 351 N C 1.835 177.323 175.510 -0.037 0.000 1.016 351 N CA 1.713 54.792 53.050 0.049 0.000 0.863 351 N CB -0.474 38.089 38.487 0.126 0.000 0.983 351 N HN 0.392 nan 8.380 nan 0.000 0.429 352 M N -0.162 119.426 119.600 -0.019 0.000 2.476 352 M HA 0.053 4.533 4.480 0.000 0.000 0.262 352 M C 1.751 178.014 176.300 -0.060 0.000 1.079 352 M CA 0.545 55.834 55.300 -0.017 0.000 1.104 352 M CB -0.019 32.583 32.600 0.004 0.000 1.409 352 M HN 0.132 nan 8.290 nan 0.000 0.467 353 A N 0.077 122.815 122.820 -0.137 0.000 2.121 353 A HA -0.033 4.287 4.320 0.000 0.000 0.218 353 A C 1.821 179.312 177.584 -0.155 0.000 1.154 353 A CA 0.983 52.923 52.037 -0.162 0.000 0.679 353 A CB -0.559 18.285 19.000 -0.260 0.000 0.795 353 A HN 0.494 nan 8.150 nan 0.000 0.458 354 L N -0.164 120.964 121.223 -0.158 0.000 2.592 354 L HA 0.082 4.422 4.340 0.000 0.000 0.227 354 L C 0.417 177.256 176.870 -0.053 0.000 1.127 354 L CA -0.257 54.514 54.840 -0.115 0.000 0.884 354 L CB -0.023 41.962 42.059 -0.124 0.000 1.065 354 L HN 0.321 nan 8.230 nan 0.000 0.457 355 D N 1.454 121.839 120.400 -0.025 0.000 2.417 355 D HA -0.053 4.587 4.640 0.000 0.000 0.250 355 D C 0.683 176.990 176.300 0.012 0.000 1.166 355 D CA 0.169 54.182 54.000 0.022 0.000 0.881 355 D CB 1.071 41.898 40.800 0.045 0.000 1.164 355 D HN 0.170 nan 8.370 nan 0.000 0.467 356 K N 2.661 123.074 120.400 0.021 0.000 2.442 356 K HA -0.120 4.200 4.320 0.000 0.000 0.198 356 K C 1.465 178.073 176.600 0.012 0.000 1.044 356 K CA 0.786 57.076 56.287 0.006 0.000 0.948 356 K CB 0.328 32.828 32.500 -0.000 0.000 0.762 356 K HN 0.373 nan 8.250 nan 0.000 0.472 357 K N 0.486 120.902 120.400 0.027 0.000 2.361 357 K HA 0.035 4.355 4.320 0.000 0.000 0.196 357 K C 0.188 176.800 176.600 0.019 0.000 1.039 357 K CA -0.032 56.270 56.287 0.025 0.000 1.001 357 K CB 0.056 32.580 32.500 0.040 0.000 0.795 357 K HN 0.106 nan 8.250 nan 0.000 0.495 358 N N 2.410 121.118 118.700 0.013 0.000 2.395 358 N HA -0.079 4.661 4.740 0.000 0.000 0.246 358 N C -0.520 174.991 175.510 0.003 0.000 1.246 358 N CA 0.527 53.581 53.050 0.007 0.000 0.879 358 N CB 0.483 38.967 38.487 -0.005 0.000 1.098 358 N HN 0.062 nan 8.380 nan 0.000 0.444 359 D N 0.416 120.819 120.400 0.005 0.000 2.485 359 D HA 0.456 5.096 4.640 0.000 0.000 0.229 359 D C 0.925 177.225 176.300 -0.000 0.000 1.101 359 D CA 0.049 54.051 54.000 0.003 0.000 0.906 359 D CB -0.106 40.698 40.800 0.008 0.000 1.019 359 D HN 0.658 nan 8.370 nan 0.000 0.516 360 G N 4.707 113.504 108.800 -0.005 0.000 2.550 360 G HA2 -0.275 3.685 3.960 0.000 0.000 0.277 360 G HA3 -0.275 3.685 3.960 0.000 0.000 0.277 360 G C -1.275 173.619 174.900 -0.011 0.000 1.190 360 G CA 0.012 45.108 45.100 -0.007 0.000 0.971 360 G HN 0.521 nan 8.290 nan 0.000 0.559 361 P HA 0.190 nan 4.420 nan 0.000 0.249 361 P C 0.121 177.418 177.300 -0.005 0.000 1.229 361 P CA 0.593 63.687 63.100 -0.011 0.000 0.788 361 P CB 0.158 31.854 31.700 -0.007 0.000 1.072 362 K N 1.541 121.941 120.400 0.001 0.000 2.285 362 K HA 0.243 4.564 4.320 0.000 0.000 0.286 362 K C 0.331 176.937 176.600 0.010 0.000 1.072 362 K CA -0.371 55.921 56.287 0.008 0.000 0.913 362 K CB 1.174 33.682 32.500 0.013 0.000 1.067 362 K HN 0.066 nan 8.250 nan 0.000 0.479 363 K N 2.888 123.295 120.400 0.013 0.000 2.326 363 K HA 0.134 4.454 4.320 0.000 0.000 0.275 363 K C -0.266 176.352 176.600 0.031 0.000 1.018 363 K CA 0.150 56.447 56.287 0.017 0.000 0.962 363 K CB 0.666 33.175 32.500 0.015 0.000 0.953 363 K HN 0.323 nan 8.250 nan 0.000 0.475 364 K N 2.927 123.349 120.400 0.037 0.000 2.397 364 K HA 0.495 4.815 4.320 0.000 0.000 0.253 364 K C -0.748 175.891 176.600 0.065 0.000 0.932 364 K CA -0.477 55.841 56.287 0.051 0.000 0.795 364 K CB 1.540 34.068 32.500 0.046 0.000 1.159 364 K HN 0.414 nan 8.250 nan 0.000 0.424 365 I N 1.738 122.358 120.570 0.083 0.000 2.730 365 I HA 0.276 4.446 4.170 0.000 0.000 0.298 365 I C -0.369 175.837 176.117 0.149 0.000 1.089 365 I CA -1.482 59.883 61.300 0.108 0.000 1.041 365 I CB 2.316 40.374 38.000 0.096 0.000 1.235 365 I HN 0.186 nan 8.210 nan 0.000 0.423 366 V N 6.120 126.160 119.914 0.210 0.000 2.470 366 V HA 0.200 4.320 4.120 0.000 0.000 0.276 366 V C 0.086 176.347 176.094 0.279 0.000 1.040 366 V CA -0.061 62.387 62.300 0.247 0.000 1.008 366 V CB 0.653 32.673 31.823 0.329 0.000 0.990 366 V HN 0.382 nan 8.190 nan 0.000 0.477 367 L N 6.464 127.788 121.223 0.168 0.000 2.296 367 L HA 0.529 4.869 4.340 0.000 0.000 0.286 367 L C -0.255 176.623 176.870 0.014 0.000 1.023 367 L CA -0.371 54.534 54.840 0.108 0.000 0.812 367 L CB 1.449 43.542 42.059 0.057 0.000 1.223 367 L HN 0.409 nan 8.230 nan 0.000 0.421 368 L N 2.108 123.271 121.223 -0.100 0.000 2.334 368 L HA 0.274 4.614 4.340 0.000 0.000 0.277 368 L C 1.136 177.945 176.870 -0.101 0.000 1.075 368 L CA -0.045 54.668 54.840 -0.211 0.000 0.804 368 L CB 1.961 43.761 42.059 -0.431 0.000 1.174 368 L HN 0.814 nan 8.230 nan 0.000 0.438 369 S N 0.826 116.488 115.700 -0.063 0.000 2.497 369 S HA 0.470 4.940 4.470 0.000 0.000 0.218 369 S C 0.344 174.901 174.600 -0.071 0.000 1.023 369 S CA 0.136 58.321 58.200 -0.025 0.000 0.913 369 S CB 0.666 63.915 63.200 0.082 0.000 0.800 369 S HN 0.699 nan 8.310 nan 0.000 0.505 370 A N 0.558 123.305 122.820 -0.122 0.000 2.586 370 A HA 0.605 4.925 4.320 0.000 0.000 0.291 370 A C -1.114 176.333 177.584 -0.230 0.000 1.062 370 A CA -0.955 50.994 52.037 -0.147 0.000 0.666 370 A CB 0.233 19.169 19.000 -0.107 0.000 1.281 370 A HN 0.298 nan 8.150 nan 0.000 0.421 371 I N 1.730 122.134 120.570 -0.276 0.000 2.662 371 I HA 0.321 4.491 4.170 0.000 0.000 0.285 371 I C 1.492 177.436 176.117 -0.289 0.000 1.161 371 I CA 1.970 63.029 61.300 -0.402 0.000 1.415 371 I CB 0.278 37.928 38.000 -0.583 0.000 1.385 371 I HN 1.451 nan 8.210 nan 0.000 0.552 372 G N 4.050 112.684 108.800 -0.276 0.000 2.175 372 G HA2 -0.214 3.746 3.960 0.000 0.000 0.244 372 G HA3 -0.214 3.746 3.960 0.000 0.000 0.244 372 G C 0.257 175.060 174.900 -0.162 0.000 0.982 372 G CA -0.058 44.929 45.100 -0.188 0.000 0.641 372 G HN 0.570 nan 8.290 nan 0.000 0.527 373 T N 1.983 116.431 114.554 -0.177 0.000 3.066 373 T HA 0.537 4.887 4.350 0.000 0.000 0.318 373 T C -2.960 171.666 174.700 -0.123 0.000 0.979 373 T CA -0.795 61.231 62.100 -0.123 0.000 1.025 373 T CB 3.168 71.983 68.868 -0.088 0.000 1.002 373 T HN 0.038 nan 8.240 nan 0.000 0.453 374 P HA 0.181 nan 4.420 nan 0.000 0.274 374 P C 0.168 177.479 177.300 0.018 0.000 1.231 374 P CA -0.546 62.512 63.100 -0.070 0.000 0.790 374 P CB 0.668 32.338 31.700 -0.051 0.000 0.951 375 Y N 2.395 122.646 120.300 -0.081 0.000 2.145 375 Y HA -0.115 4.436 4.550 0.000 0.000 0.286 375 Y C 0.524 176.406 175.900 -0.031 0.000 1.145 375 Y CA 1.737 59.807 58.100 -0.049 0.000 1.148 375 Y CB 0.226 38.667 38.460 -0.032 0.000 0.981 375 Y HN 0.388 nan 8.280 nan 0.000 0.507 376 E N -2.020 118.125 120.200 -0.091 0.000 2.445 376 E HA 0.248 4.599 4.350 0.000 0.000 0.273 376 E C -0.302 176.266 176.600 -0.053 0.000 0.961 376 E CA -0.040 56.263 56.400 -0.161 0.000 0.807 376 E CB 1.541 31.148 29.700 -0.154 0.000 1.362 376 E HN 0.019 nan 8.360 nan 0.000 0.453 377 T N -0.800 113.725 114.554 -0.048 0.000 3.327 377 T HA 0.287 4.637 4.350 0.000 0.000 0.241 377 T C 0.080 174.777 174.700 -0.005 0.000 0.907 377 T CA -0.434 61.657 62.100 -0.013 0.000 0.931 377 T CB -0.750 68.111 68.868 -0.011 0.000 1.112 377 T HN 0.523 nan 8.240 nan 0.000 0.589 378 R N -1.585 118.919 120.500 0.007 0.000 2.780 378 R HA 0.685 5.025 4.340 0.000 0.000 0.280 378 R C -1.611 174.717 176.300 0.047 0.000 1.016 378 R CA -1.231 54.880 56.100 0.019 0.000 0.854 378 R CB 0.340 30.643 30.300 0.006 0.000 1.293 378 R HN 0.069 nan 8.270 nan 0.000 0.483 379 A N 1.204 124.058 122.820 0.056 0.000 2.340 379 A HA 0.590 4.910 4.320 0.000 0.000 0.268 379 A C -0.380 177.253 177.584 0.082 0.000 1.100 379 A CA -0.422 51.664 52.037 0.082 0.000 0.803 379 A CB 0.690 19.737 19.000 0.078 0.000 1.043 379 A HN 0.615 nan 8.150 nan 0.000 0.488 380 S N 0.023 115.789 115.700 0.110 0.000 2.651 380 S HA 0.495 4.965 4.470 0.000 0.000 0.291 380 S C -0.106 174.546 174.600 0.088 0.000 1.141 380 S CA -0.700 57.569 58.200 0.114 0.000 1.027 380 S CB 1.567 64.880 63.200 0.189 0.000 1.043 380 S HN 0.565 nan 8.310 nan 0.000 0.530 381 V N 2.480 122.439 119.914 0.075 0.000 2.555 381 V HA 0.296 4.416 4.120 0.000 0.000 0.286 381 V C -0.272 175.857 176.094 0.059 0.000 1.044 381 V CA -0.042 62.292 62.300 0.057 0.000 1.026 381 V CB 0.891 32.741 31.823 0.045 0.000 0.981 381 V HN 0.662 nan 8.190 nan 0.000 0.480 382 V N 4.127 124.071 119.914 0.050 0.000 2.709 382 V HA 0.687 4.808 4.120 0.000 0.000 0.308 382 V C 0.316 176.434 176.094 0.039 0.000 1.062 382 V CA -0.818 61.511 62.300 0.048 0.000 0.901 382 V CB 1.844 33.698 31.823 0.052 0.000 1.003 382 V HN 1.001 nan 8.190 nan 0.000 0.425 383 A N 3.101 125.945 122.820 0.040 0.000 2.445 383 A HA 0.310 4.630 4.320 0.000 0.000 0.242 383 A C 1.210 178.811 177.584 0.029 0.000 1.075 383 A CA -0.217 51.841 52.037 0.033 0.000 0.777 383 A CB 0.011 19.033 19.000 0.036 0.000 1.013 383 A HN 0.889 nan 8.150 nan 0.000 0.493 384 N N 1.154 119.868 118.700 0.022 0.000 2.104 384 N HA -0.187 4.554 4.740 0.000 0.000 0.190 384 N C 1.615 177.132 175.510 0.013 0.000 1.024 384 N CA 1.686 54.746 53.050 0.016 0.000 0.853 384 N CB -0.213 38.283 38.487 0.015 0.000 1.008 384 N HN 0.846 nan 8.380 nan 0.000 0.424 385 E N 1.481 121.692 120.200 0.019 0.000 2.058 385 E HA -0.201 4.149 4.350 0.000 0.000 0.194 385 E C 0.925 177.531 176.600 0.009 0.000 0.997 385 E CA 1.173 57.583 56.400 0.017 0.000 0.801 385 E CB -0.619 29.099 29.700 0.030 0.000 0.746 385 E HN 0.333 nan 8.360 nan 0.000 0.450 386 D N 1.055 121.476 120.400 0.035 0.000 2.144 386 D HA -0.050 4.590 4.640 0.000 0.000 0.199 386 D C 2.281 178.540 176.300 -0.067 0.000 0.984 386 D CA 0.788 54.807 54.000 0.031 0.000 0.834 386 D CB -0.189 40.697 40.800 0.143 0.000 0.955 386 D HN 0.284 nan 8.370 nan 0.000 0.465 387 I N 0.728 121.283 120.570 -0.025 0.000 2.315 387 I HA -0.206 3.964 4.170 0.000 0.000 0.248 387 I C 2.511 178.594 176.117 -0.057 0.000 1.117 387 I CA 0.830 62.110 61.300 -0.035 0.000 1.404 387 I CB -0.117 37.879 38.000 -0.007 0.000 1.071 387 I HN -0.126 nan 8.210 nan 0.000 0.419 388 R N 0.551 121.023 120.500 -0.046 0.000 2.081 388 R HA -0.152 4.188 4.340 0.000 0.000 0.235 388 R C 2.414 178.669 176.300 -0.075 0.000 1.131 388 R CA 1.855 57.928 56.100 -0.044 0.000 0.960 388 R CB -0.617 29.669 30.300 -0.023 0.000 0.856 388 R HN 0.421 nan 8.270 nan 0.000 0.436 389 V N -1.428 118.412 119.914 -0.124 0.000 2.407 389 V HA -0.156 3.964 4.120 0.000 0.000 0.248 389 V C 2.052 178.043 176.094 -0.172 0.000 1.055 389 V CA 1.670 63.872 62.300 -0.164 0.000 1.049 389 V CB -0.655 31.001 31.823 -0.278 0.000 0.662 389 V HN 0.046 nan 8.190 nan 0.000 0.455 390 V N 0.147 119.944 119.914 -0.194 0.000 2.667 390 V HA -0.059 4.061 4.120 0.000 0.000 0.252 390 V C 2.499 178.547 176.094 -0.076 0.000 1.065 390 V CA 1.869 64.089 62.300 -0.134 0.000 1.083 390 V CB -0.654 31.101 31.823 -0.114 0.000 0.692 390 V HN 0.489 nan 8.190 nan 0.000 0.468 391 L N 0.131 121.315 121.223 -0.066 0.000 2.307 391 L HA 0.283 4.623 4.340 0.000 0.000 0.211 391 L C 1.549 178.396 176.870 -0.037 0.000 1.099 391 L CA 0.284 55.098 54.840 -0.042 0.000 0.816 391 L CB -0.344 41.697 42.059 -0.030 0.000 0.952 391 L HN 0.272 nan 8.230 nan 0.000 0.455 392 A N 1.235 124.029 122.820 -0.043 0.000 2.522 392 A HA 0.356 4.676 4.320 0.000 0.000 0.256 392 A C -1.952 175.612 177.584 -0.033 0.000 1.086 392 A CA -0.814 51.202 52.037 -0.035 0.000 0.763 392 A CB -0.663 18.315 19.000 -0.037 0.000 1.024 392 A HN 0.046 nan 8.150 nan 0.000 0.502 393 P HA 0.000 nan 4.420 nan 0.000 0.216 393 P CA 0.000 63.083 63.100 -0.029 0.000 0.800 393 P CB 0.000 31.679 31.700 -0.034 0.000 0.726