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 3ids_1_D DATA FIRST_RESID 1 DATA SEQUENCE MPIKVGINGF GRIGRMVFQA LCEDGLLGTE IDVVAVVDMN TDAEYFAYQM DATA SEQUENCE RYDTVHGKFK YEVTTTKSSP SVAKDDTLVV NGHRILCVKA QRNPADLPWG DATA SEQUENCE KLGVEYVIES TGLFTAKAAA EGHLRGGARK VVISAPASGG AKTLVMGVNH DATA SEQUENCE HEYNPSEHHV VSNASCTTNC LAPIVHVLVK EGFGVQTGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSVKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTQ GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFTAARDTSI QEIDAALKRA SKTYMKGILG YTDEELVSAD DATA SEQUENCE FINDNRSSIY DSKATLQNNL PKERRFFKIV SWYDNEWGYS HRVVDLVRHM DATA SEQUENCE ASKDRSARL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 P HA 0.690 nan 4.420 nan 0.000 0.272 2 P C -0.256 177.047 177.300 0.004 0.000 1.223 2 P CA -0.397 62.701 63.100 -0.003 0.000 0.784 2 P CB 0.337 32.045 31.700 0.015 0.000 0.923 3 I N 2.236 122.788 120.570 -0.031 0.000 2.668 3 I HA -0.036 4.140 4.170 0.011 0.000 0.285 3 I C 0.918 177.047 176.117 0.021 0.000 1.168 3 I CA 0.251 61.532 61.300 -0.031 0.000 1.424 3 I CB 0.048 37.928 38.000 -0.200 0.000 1.377 3 I HN 0.031 nan 8.210 nan 0.000 0.560 4 K N 6.793 127.248 120.400 0.092 0.000 2.284 4 K HA 0.421 4.747 4.320 0.011 0.000 0.287 4 K C -0.657 175.986 176.600 0.073 0.000 1.081 4 K CA -0.366 55.969 56.287 0.079 0.000 0.910 4 K CB 1.211 33.754 32.500 0.071 0.000 1.088 4 K HN 0.286 nan 8.250 nan 0.000 0.478 5 V N 1.462 121.397 119.914 0.036 0.000 2.555 5 V HA 0.603 4.730 4.120 0.011 0.000 0.302 5 V C 0.506 176.575 176.094 -0.042 0.000 1.038 5 V CA -0.962 61.328 62.300 -0.016 0.000 0.887 5 V CB 2.086 33.894 31.823 -0.024 0.000 0.991 5 V HN 0.841 nan 8.190 nan 0.000 0.434 6 G N 3.785 112.463 108.800 -0.203 0.000 2.452 6 G HA2 0.750 4.717 3.960 0.011 0.000 0.324 6 G HA3 0.750 4.717 3.960 0.011 0.000 0.324 6 G C -1.100 173.715 174.900 -0.143 0.000 1.214 6 G CA -0.565 44.420 45.100 -0.190 0.000 0.947 6 G HN 0.602 nan 8.290 nan 0.000 0.478 7 I N 1.876 122.494 120.570 0.081 0.000 2.355 7 I HA 0.215 4.392 4.170 0.011 0.000 0.288 7 I C 0.014 176.286 176.117 0.257 0.000 0.999 7 I CA -0.587 60.794 61.300 0.136 0.000 1.163 7 I CB 1.735 39.861 38.000 0.210 0.000 1.316 7 I HN 0.415 nan 8.210 nan 0.000 0.454 8 N N 5.965 124.820 118.700 0.257 0.000 2.500 8 N HA 0.409 5.155 4.740 0.011 0.000 0.236 8 N C -0.230 175.466 175.510 0.311 0.000 1.022 8 N CA 0.018 53.278 53.050 0.351 0.000 0.935 8 N CB 0.830 39.576 38.487 0.432 0.000 1.147 8 N HN 0.938 nan 8.380 nan 0.000 0.512 9 G N 3.258 112.247 108.800 0.314 0.000 3.380 9 G HA2 -0.198 3.768 3.960 0.011 0.000 0.685 9 G HA3 -0.198 3.768 3.960 0.011 0.000 0.685 9 G C -0.973 174.116 174.900 0.314 0.000 1.136 9 G CA -0.811 44.458 45.100 0.281 0.000 1.011 9 G HN 0.547 nan 8.290 nan 0.000 0.471 10 F N 3.822 123.835 119.950 0.104 0.000 2.732 10 F HA 0.570 5.103 4.527 0.011 0.000 0.312 10 F C 1.057 176.848 175.800 -0.015 0.000 1.240 10 F CA -0.010 58.028 58.000 0.063 0.000 1.211 10 F CB 0.140 39.228 39.000 0.147 0.000 1.331 10 F HN 0.672 nan 8.300 nan 0.000 0.537 11 G N 0.979 109.716 108.800 -0.105 0.000 2.940 11 G HA2 0.207 4.173 3.960 0.011 0.000 0.164 11 G HA3 0.207 4.173 3.960 0.011 0.000 0.164 11 G C 0.924 175.733 174.900 -0.152 0.000 1.326 11 G CA -0.428 44.601 45.100 -0.119 0.000 1.020 11 G HN 0.069 nan 8.290 nan 0.000 0.586 12 R N -0.472 119.991 120.500 -0.062 0.000 2.122 12 R HA -0.117 4.229 4.340 0.011 0.000 0.236 12 R C 2.410 178.680 176.300 -0.050 0.000 1.129 12 R CA 1.217 57.299 56.100 -0.031 0.000 0.925 12 R CB -1.217 29.109 30.300 0.043 0.000 0.850 12 R HN 0.425 nan 8.270 nan 0.000 0.431 13 I N 0.100 120.669 120.570 -0.002 0.000 2.179 13 I HA -0.121 4.056 4.170 0.011 0.000 0.242 13 I C 2.506 178.604 176.117 -0.031 0.000 1.088 13 I CA 1.620 62.935 61.300 0.024 0.000 1.357 13 I CB -2.010 36.060 38.000 0.117 0.000 1.051 13 I HN 0.264 nan 8.210 nan 0.000 0.409 14 G N 1.183 109.964 108.800 -0.032 0.000 2.513 14 G HA2 -0.278 3.689 3.960 0.011 0.000 0.219 14 G HA3 -0.278 3.689 3.960 0.011 0.000 0.219 14 G C 1.914 176.697 174.900 -0.194 0.000 1.160 14 G CA 0.679 45.767 45.100 -0.020 0.000 0.767 14 G HN 0.349 nan 8.290 nan 0.000 0.571 15 R N -0.953 119.247 120.500 -0.500 0.000 2.090 15 R HA 0.114 4.460 4.340 0.011 0.000 0.228 15 R C 2.675 178.817 176.300 -0.263 0.000 1.110 15 R CA 0.977 56.712 56.100 -0.608 0.000 0.973 15 R CB -0.295 29.584 30.300 -0.702 0.000 0.869 15 R HN 0.264 nan 8.270 nan 0.000 0.440 16 M N 0.394 119.856 119.600 -0.230 0.000 2.175 16 M HA -0.095 4.391 4.480 0.011 0.000 0.264 16 M C 2.341 178.431 176.300 -0.350 0.000 1.063 16 M CA 1.207 56.340 55.300 -0.278 0.000 1.119 16 M CB -0.669 31.788 32.600 -0.238 0.000 1.377 16 M HN -0.047 nan 8.290 nan 0.000 0.415 17 V N -0.088 119.692 119.914 -0.223 0.000 2.287 17 V HA -0.295 3.831 4.120 0.011 0.000 0.248 17 V C 2.236 178.221 176.094 -0.182 0.000 1.053 17 V CA 1.884 64.051 62.300 -0.221 0.000 1.027 17 V CB -0.861 30.902 31.823 -0.100 0.000 0.646 17 V HN 0.299 nan 8.190 nan 0.000 0.447 18 F N 0.413 120.260 119.950 -0.172 0.000 2.102 18 F HA -0.220 4.313 4.527 0.010 0.000 0.298 18 F C 2.654 178.366 175.800 -0.146 0.000 1.105 18 F CA 1.961 59.901 58.000 -0.101 0.000 1.239 18 F CB -0.231 38.804 39.000 0.059 0.000 0.991 18 F HN 0.125 nan 8.300 nan 0.000 0.474 19 Q N 0.077 119.791 119.800 -0.143 0.000 2.077 19 Q HA -0.273 4.073 4.340 0.011 0.000 0.206 19 Q C 2.478 178.337 176.000 -0.236 0.000 0.989 19 Q CA 1.666 57.413 55.803 -0.094 0.000 0.853 19 Q CB -0.636 28.084 28.738 -0.028 0.000 0.907 19 Q HN 0.572 nan 8.270 nan 0.000 0.418 20 A N 0.847 123.328 122.820 -0.564 0.000 1.883 20 A HA -0.202 4.124 4.320 0.011 0.000 0.217 20 A C 2.036 179.329 177.584 -0.484 0.000 1.186 20 A CA 1.217 52.776 52.037 -0.796 0.000 0.624 20 A CB -0.690 17.471 19.000 -1.398 0.000 0.822 20 A HN 0.280 nan 8.150 nan 0.000 0.444 21 L N -0.197 120.746 121.223 -0.467 0.000 2.013 21 L HA -0.218 4.129 4.340 0.011 0.000 0.212 21 L C 2.717 179.342 176.870 -0.410 0.000 1.073 21 L CA 1.775 56.366 54.840 -0.415 0.000 0.753 21 L CB -1.273 40.510 42.059 -0.460 0.000 0.890 21 L HN 0.555 nan 8.230 nan 0.000 0.432 22 C N -1.180 117.834 119.300 -0.477 0.000 2.453 22 C HA -0.146 4.321 4.460 0.011 0.000 0.277 22 C C 2.736 177.522 174.990 -0.340 0.000 1.262 22 C CA 0.800 59.545 59.018 -0.454 0.000 1.718 22 C CB -0.655 26.879 27.740 -0.343 0.000 2.031 22 C HN 0.585 nan 8.230 nan 0.000 0.480 23 E N 0.602 120.749 120.200 -0.089 0.000 2.153 23 E HA -0.200 4.157 4.350 0.011 0.000 0.194 23 E C 0.739 177.362 176.600 0.038 0.000 0.988 23 E CA 1.173 57.642 56.400 0.115 0.000 0.811 23 E CB -0.062 29.815 29.700 0.295 0.000 0.746 23 E HN 0.545 nan 8.360 nan 0.000 0.466 24 D N -0.973 119.404 120.400 -0.038 0.000 2.328 24 D HA 0.095 4.741 4.640 0.011 0.000 0.226 24 D C 0.775 177.022 176.300 -0.089 0.000 1.066 24 D CA 0.805 54.783 54.000 -0.036 0.000 0.861 24 D CB 0.505 41.285 40.800 -0.033 0.000 0.912 24 D HN 0.344 nan 8.370 nan 0.000 0.521 25 G N 0.869 109.582 108.800 -0.144 0.000 2.160 25 G HA2 -0.313 3.653 3.960 0.011 0.000 0.251 25 G HA3 -0.313 3.653 3.960 0.011 0.000 0.251 25 G C 0.989 175.790 174.900 -0.166 0.000 1.008 25 G CA 0.408 45.414 45.100 -0.157 0.000 0.724 25 G HN 0.431 nan 8.290 nan 0.000 0.514 26 L N -1.085 120.019 121.223 -0.199 0.000 2.375 26 L HA 0.325 4.672 4.340 0.011 0.000 0.215 26 L C 1.584 178.313 176.870 -0.235 0.000 1.108 26 L CA -0.192 54.533 54.840 -0.193 0.000 0.830 26 L CB -0.024 41.917 42.059 -0.197 0.000 0.959 26 L HN 0.296 nan 8.230 nan 0.000 0.457 27 L N 1.345 122.377 121.223 -0.318 0.000 2.500 27 L HA 0.279 4.625 4.340 0.011 0.000 0.272 27 L C 1.112 177.752 176.870 -0.385 0.000 1.149 27 L CA 1.045 55.619 54.840 -0.443 0.000 0.897 27 L CB 0.244 41.964 42.059 -0.565 0.000 1.178 27 L HN 0.298 nan 8.230 nan 0.000 0.473 28 G N 1.850 110.460 108.800 -0.317 0.000 2.176 28 G HA2 -0.372 3.594 3.960 0.011 0.000 0.253 28 G HA3 -0.372 3.594 3.960 0.011 0.000 0.253 28 G C 0.647 175.532 174.900 -0.025 0.000 0.979 28 G CA 1.020 46.091 45.100 -0.048 0.000 0.641 28 G HN 0.890 nan 8.290 nan 0.000 0.530 29 T N -2.636 111.874 114.554 -0.073 0.000 3.397 29 T HA 0.348 4.704 4.350 0.011 0.000 0.233 29 T C 1.630 176.295 174.700 -0.058 0.000 0.969 29 T CA 1.283 63.351 62.100 -0.054 0.000 1.316 29 T CB 0.168 68.998 68.868 -0.063 0.000 1.175 29 T HN 0.082 nan 8.240 nan 0.000 0.381 30 E N 0.914 121.063 120.200 -0.085 0.000 2.122 30 E HA 0.394 4.750 4.350 0.011 0.000 0.190 30 E C 0.110 176.648 176.600 -0.102 0.000 0.977 30 E CA 0.534 56.880 56.400 -0.091 0.000 0.820 30 E CB 0.144 29.782 29.700 -0.104 0.000 0.770 30 E HN 0.581 nan 8.360 nan 0.000 0.462 31 I N 0.644 121.143 120.570 -0.118 0.000 2.533 31 I HA 0.209 4.385 4.170 0.011 0.000 0.290 31 I C -0.964 175.108 176.117 -0.075 0.000 1.056 31 I CA -0.745 60.490 61.300 -0.109 0.000 1.057 31 I CB 2.181 40.092 38.000 -0.149 0.000 1.240 31 I HN -0.155 nan 8.210 nan 0.000 0.423 32 D N 5.980 126.390 120.400 0.016 0.000 2.392 32 D HA 0.250 4.896 4.640 0.011 0.000 0.228 32 D C -0.787 175.618 176.300 0.174 0.000 1.074 32 D CA -0.269 53.826 54.000 0.159 0.000 0.838 32 D CB 2.020 42.910 40.800 0.150 0.000 1.067 32 D HN 0.099 nan 8.370 nan 0.000 0.511 33 V N 5.367 125.452 119.914 0.285 0.000 2.338 33 V HA 0.009 4.136 4.120 0.011 0.000 0.255 33 V C 1.634 177.873 176.094 0.241 0.000 1.082 33 V CA -0.287 62.165 62.300 0.254 0.000 0.951 33 V CB 1.030 33.058 31.823 0.341 0.000 1.102 33 V HN 0.437 nan 8.190 nan 0.000 0.489 34 V N 3.902 123.898 119.914 0.137 0.000 2.453 34 V HA 0.157 4.283 4.120 0.011 0.000 0.247 34 V C 1.026 177.151 176.094 0.051 0.000 1.048 34 V CA 1.686 64.034 62.300 0.081 0.000 1.049 34 V CB -0.164 31.711 31.823 0.087 0.000 0.672 34 V HN 0.896 nan 8.190 nan 0.000 0.457 35 A N -0.485 122.382 122.820 0.078 0.000 2.594 35 A HA 0.724 5.050 4.320 0.011 0.000 0.295 35 A C -1.151 176.439 177.584 0.010 0.000 1.071 35 A CA -0.130 51.929 52.037 0.036 0.000 0.685 35 A CB 2.067 21.150 19.000 0.137 0.000 1.285 35 A HN 0.645 nan 8.150 nan 0.000 0.405 36 V N -0.837 118.989 119.914 -0.147 0.000 2.789 36 V HA 0.920 5.047 4.120 0.011 0.000 0.311 36 V C -0.570 175.460 176.094 -0.107 0.000 1.073 36 V CA -0.661 61.525 62.300 -0.191 0.000 0.921 36 V CB 0.957 32.360 31.823 -0.701 0.000 1.009 36 V HN 2.061 nan 8.190 nan 0.000 0.426 37 V N 2.614 122.594 119.914 0.110 0.000 2.656 37 V HA 0.812 4.939 4.120 0.011 0.000 0.307 37 V C -1.141 175.146 176.094 0.321 0.000 1.051 37 V CA 0.165 62.575 62.300 0.183 0.000 0.893 37 V CB 1.457 33.362 31.823 0.137 0.000 0.999 37 V HN 1.242 nan 8.190 nan 0.000 0.426 38 D N 3.458 124.086 120.400 0.380 0.000 3.236 38 D HA 0.292 4.939 4.640 0.011 0.000 0.325 38 D C 0.637 177.080 176.300 0.239 0.000 1.352 38 D CA -0.535 53.637 54.000 0.287 0.000 0.979 38 D CB 2.049 42.955 40.800 0.176 0.000 1.410 38 D HN 0.496 nan 8.370 nan 0.000 0.588 39 M N 0.551 120.245 119.600 0.157 0.000 2.117 39 M HA -0.037 4.450 4.480 0.011 0.000 0.262 39 M C 0.736 177.134 176.300 0.163 0.000 1.065 39 M CA 1.713 57.095 55.300 0.136 0.000 1.114 39 M CB -0.991 31.669 32.600 0.100 0.000 1.361 39 M HN 0.367 nan 8.290 nan 0.000 0.408 40 N N -2.317 116.522 118.700 0.232 0.000 3.201 40 N HA 0.342 5.089 4.740 0.011 0.000 0.344 40 N C 0.156 175.876 175.510 0.349 0.000 1.465 40 N CA -0.021 53.174 53.050 0.242 0.000 0.731 40 N CB -0.024 38.580 38.487 0.195 0.000 1.677 40 N HN 0.007 nan 8.380 nan 0.000 0.631 41 T N -4.988 109.702 114.554 0.227 0.000 3.174 41 T HA 0.155 4.512 4.350 0.011 0.000 0.269 41 T C -0.192 174.587 174.700 0.133 0.000 1.017 41 T CA -0.337 61.826 62.100 0.105 0.000 0.899 41 T CB -0.689 68.180 68.868 0.001 0.000 1.077 41 T HN 0.461 nan 8.240 nan 0.000 0.552 42 D N 1.901 122.499 120.400 0.329 0.000 2.441 42 D HA 0.420 5.066 4.640 0.011 0.000 0.243 42 D C 1.467 178.013 176.300 0.411 0.000 1.257 42 D CA -0.061 54.123 54.000 0.307 0.000 1.027 42 D CB 0.411 41.392 40.800 0.301 0.000 1.084 42 D HN 0.338 nan 8.370 nan 0.000 0.514 43 A N 3.758 126.682 122.820 0.173 0.000 1.948 43 A HA -0.237 4.090 4.320 0.011 0.000 0.220 43 A C 1.994 179.724 177.584 0.243 0.000 1.177 43 A CA 1.680 53.782 52.037 0.108 0.000 0.636 43 A CB -0.460 18.521 19.000 -0.032 0.000 0.815 43 A HN 0.676 nan 8.150 nan 0.000 0.449 44 E N -1.740 118.597 120.200 0.229 0.000 2.085 44 E HA -0.258 4.098 4.350 0.011 0.000 0.194 44 E C 1.837 178.652 176.600 0.358 0.000 0.994 44 E CA 1.587 58.133 56.400 0.243 0.000 0.801 44 E CB -0.318 29.490 29.700 0.181 0.000 0.743 44 E HN 0.703 nan 8.360 nan 0.000 0.453 45 Y N 0.072 120.513 120.300 0.236 0.000 2.220 45 Y HA -0.139 4.418 4.550 0.010 0.000 0.291 45 Y C 1.693 177.765 175.900 0.286 0.000 1.129 45 Y CA 1.255 59.490 58.100 0.226 0.000 1.161 45 Y CB -0.591 37.941 38.460 0.121 0.000 0.997 45 Y HN 0.045 nan 8.280 nan 0.000 0.522 46 F N -0.005 119.991 119.950 0.077 0.000 2.126 46 F HA -0.217 4.317 4.527 0.011 0.000 0.299 46 F C 2.642 178.477 175.800 0.059 0.000 1.096 46 F CA 1.684 59.696 58.000 0.019 0.000 1.255 46 F CB -1.135 37.861 39.000 -0.007 0.000 0.997 46 F HN 0.115 nan 8.300 nan 0.000 0.479 47 A N -0.915 122.088 122.820 0.305 0.000 1.902 47 A HA -0.262 4.065 4.320 0.011 0.000 0.217 47 A C 2.075 179.783 177.584 0.206 0.000 1.181 47 A CA 1.620 53.789 52.037 0.221 0.000 0.623 47 A CB -1.505 17.620 19.000 0.209 0.000 0.818 47 A HN 0.522 nan 8.150 nan 0.000 0.443 48 Y N 0.746 121.144 120.300 0.163 0.000 2.128 48 Y HA -0.277 4.279 4.550 0.010 0.000 0.284 48 Y C 2.451 178.434 175.900 0.138 0.000 1.154 48 Y CA 2.385 60.611 58.100 0.211 0.000 1.149 48 Y CB -0.491 38.142 38.460 0.289 0.000 0.976 48 Y HN 0.448 nan 8.280 nan 0.000 0.505 49 Q N -0.385 119.358 119.800 -0.095 0.000 2.124 49 Q HA -0.210 4.136 4.340 0.011 0.000 0.202 49 Q C 2.297 178.170 176.000 -0.211 0.000 0.977 49 Q CA 2.080 57.732 55.803 -0.251 0.000 0.850 49 Q CB -0.220 28.340 28.738 -0.298 0.000 0.901 49 Q HN 0.582 nan 8.270 nan 0.000 0.429 50 M N -0.329 119.194 119.600 -0.129 0.000 2.200 50 M HA -0.121 4.365 4.480 0.011 0.000 0.265 50 M C 2.277 178.465 176.300 -0.186 0.000 1.066 50 M CA 1.220 56.403 55.300 -0.196 0.000 1.127 50 M CB -0.135 32.391 32.600 -0.125 0.000 1.379 50 M HN 0.059 nan 8.290 nan 0.000 0.420 51 R N -0.285 120.126 120.500 -0.149 0.000 2.075 51 R HA -0.083 4.264 4.340 0.011 0.000 0.232 51 R C -0.486 175.494 176.300 -0.533 0.000 1.126 51 R CA 1.077 57.000 56.100 -0.295 0.000 0.963 51 R CB 0.287 30.307 30.300 -0.467 0.000 0.858 51 R HN 0.191 nan 8.270 nan 0.000 0.435 52 Y N -0.173 120.045 120.300 -0.138 0.000 2.341 52 Y HA 0.361 4.917 4.550 0.010 0.000 0.338 52 Y C -0.815 175.010 175.900 -0.124 0.000 0.965 52 Y CA -1.357 56.658 58.100 -0.140 0.000 1.108 52 Y CB 1.766 40.079 38.460 -0.245 0.000 1.180 52 Y HN -0.054 nan 8.280 nan 0.000 0.458 53 D N 1.777 122.247 120.400 0.118 0.000 2.686 53 D HA 0.158 4.805 4.640 0.011 0.000 0.249 53 D C 0.250 176.604 176.300 0.089 0.000 1.260 53 D CA -0.128 53.929 54.000 0.096 0.000 0.910 53 D CB 2.134 43.020 40.800 0.143 0.000 1.323 53 D HN 0.614 nan 8.370 nan 0.000 0.561 54 T N 1.934 116.526 114.554 0.063 0.000 2.699 54 T HA -0.113 4.244 4.350 0.011 0.000 0.268 54 T C 1.848 176.537 174.700 -0.018 0.000 1.036 54 T CA 1.248 63.368 62.100 0.033 0.000 1.147 54 T CB 0.279 69.171 68.868 0.040 0.000 0.862 54 T HN 0.309 nan 8.240 nan 0.000 0.446 55 V N 0.268 120.144 119.914 -0.064 0.000 2.426 55 V HA -0.017 4.109 4.120 0.011 0.000 0.242 55 V C 1.912 177.791 176.094 -0.358 0.000 1.036 55 V CA 1.116 63.260 62.300 -0.260 0.000 1.044 55 V CB -0.387 31.185 31.823 -0.419 0.000 0.688 55 V HN 0.544 nan 8.190 nan 0.000 0.462 56 H N 0.106 119.182 119.070 0.010 0.000 2.529 56 H HA 0.411 4.973 4.556 0.010 0.000 0.277 56 H C 1.298 176.621 175.328 -0.008 0.000 1.004 56 H CA 0.829 56.865 56.048 -0.021 0.000 1.167 56 H CB 0.178 29.989 29.762 0.081 0.000 1.445 56 H HN 0.495 nan 8.280 nan 0.000 0.554 57 G N 1.651 110.495 108.800 0.073 0.000 2.693 57 G HA2 -0.287 3.679 3.960 0.011 0.000 0.226 57 G HA3 -0.287 3.679 3.960 0.011 0.000 0.226 57 G C -0.292 174.675 174.900 0.112 0.000 1.354 57 G CA -0.402 44.738 45.100 0.067 0.000 0.873 57 G HN 0.344 nan 8.290 nan 0.000 0.562 58 K N -0.496 119.959 120.400 0.091 0.000 2.322 58 K HA 0.416 4.743 4.320 0.011 0.000 0.283 58 K C 0.074 176.732 176.600 0.097 0.000 1.042 58 K CA -0.638 55.690 56.287 0.068 0.000 0.958 58 K CB 0.210 32.737 32.500 0.045 0.000 0.984 58 K HN 0.451 nan 8.250 nan 0.000 0.473 59 F N 4.410 124.310 119.950 -0.083 0.000 2.578 59 F HA 0.022 4.555 4.527 0.011 0.000 0.381 59 F C 0.768 176.509 175.800 -0.097 0.000 1.069 59 F CA 0.228 58.211 58.000 -0.028 0.000 1.231 59 F CB 0.651 39.661 39.000 0.016 0.000 1.086 59 F HN 0.592 nan 8.300 nan 0.000 0.564 60 K N 4.996 125.066 120.400 -0.550 0.000 2.459 60 K HA -0.021 4.306 4.320 0.011 0.000 0.193 60 K C -0.661 175.405 176.600 -0.891 0.000 1.030 60 K CA 0.557 56.440 56.287 -0.674 0.000 1.026 60 K CB 0.050 32.131 32.500 -0.699 0.000 0.809 60 K HN 0.481 nan 8.250 nan 0.000 0.504 61 Y N 1.327 121.173 120.300 -0.757 0.000 2.387 61 Y HA 0.181 4.738 4.550 0.010 0.000 0.336 61 Y C 0.290 176.024 175.900 -0.277 0.000 1.067 61 Y CA -1.280 56.506 58.100 -0.522 0.000 1.114 61 Y CB 0.962 39.071 38.460 -0.585 0.000 1.208 61 Y HN -0.071 nan 8.280 nan 0.000 0.458 62 E N 1.995 122.229 120.200 0.056 0.000 2.376 62 E HA 0.306 4.662 4.350 0.011 0.000 0.266 62 E C -1.407 175.302 176.600 0.183 0.000 1.009 62 E CA -0.228 56.229 56.400 0.095 0.000 0.902 62 E CB 0.627 30.373 29.700 0.076 0.000 0.972 62 E HN 0.448 nan 8.360 nan 0.000 0.439 63 V N 4.446 124.482 119.914 0.202 0.000 2.448 63 V HA 0.349 4.475 4.120 0.011 0.000 0.295 63 V C 0.121 176.308 176.094 0.154 0.000 1.025 63 V CA -0.650 61.784 62.300 0.223 0.000 0.859 63 V CB 1.825 33.812 31.823 0.274 0.000 0.988 63 V HN 0.744 nan 8.190 nan 0.000 0.431 64 T N 2.908 117.540 114.554 0.130 0.000 2.916 64 T HA 0.761 5.117 4.350 0.011 0.000 0.292 64 T C -0.163 174.586 174.700 0.082 0.000 1.064 64 T CA -0.383 61.778 62.100 0.100 0.000 1.011 64 T CB 2.089 71.007 68.868 0.084 0.000 1.152 64 T HN 0.928 nan 8.240 nan 0.000 0.510 65 T N -1.363 113.233 114.554 0.069 0.000 2.916 65 T HA 0.850 5.206 4.350 0.011 0.000 0.292 65 T C -0.438 174.280 174.700 0.030 0.000 1.055 65 T CA -0.690 61.438 62.100 0.045 0.000 1.009 65 T CB 2.019 70.922 68.868 0.059 0.000 1.118 65 T HN 0.623 nan 8.240 nan 0.000 0.497 66 T N -0.312 114.247 114.554 0.009 0.000 2.711 66 T HA 0.497 4.853 4.350 0.011 0.000 0.302 66 T C -1.770 172.923 174.700 -0.011 0.000 1.373 66 T CA -0.856 61.246 62.100 0.003 0.000 1.000 66 T CB 1.495 70.364 68.868 0.001 0.000 1.483 66 T HN 0.764 nan 8.240 nan 0.000 0.499 67 K N 1.277 121.670 120.400 -0.011 0.000 2.182 67 K HA 0.432 4.758 4.320 0.011 0.000 0.262 67 K C 1.340 177.924 176.600 -0.026 0.000 0.957 67 K CA -0.362 55.914 56.287 -0.018 0.000 0.842 67 K CB 1.494 33.989 32.500 -0.010 0.000 1.099 67 K HN 0.629 nan 8.250 nan 0.000 0.438 68 S N 0.634 116.313 115.700 -0.035 0.000 2.382 68 S HA -0.121 4.355 4.470 0.011 0.000 0.228 68 S C 0.839 175.422 174.600 -0.027 0.000 1.027 68 S CA 0.772 58.950 58.200 -0.037 0.000 0.991 68 S CB -0.244 62.929 63.200 -0.046 0.000 0.823 68 S HN 0.632 nan 8.310 nan 0.000 0.469 69 S N -0.325 115.362 115.700 -0.022 0.000 2.607 69 S HA 0.602 5.078 4.470 0.011 0.000 0.273 69 S C -3.037 171.556 174.600 -0.012 0.000 1.148 69 S CA -1.315 56.875 58.200 -0.016 0.000 0.833 69 S CB 1.320 64.510 63.200 -0.017 0.000 1.130 69 S HN -0.037 nan 8.310 nan 0.000 0.470 70 P HA -0.011 nan 4.420 nan 0.000 0.226 70 P C 1.475 178.772 177.300 -0.005 0.000 1.153 70 P CA 1.271 64.367 63.100 -0.006 0.000 0.777 70 P CB -0.110 31.587 31.700 -0.004 0.000 0.794 71 S N -1.665 114.030 115.700 -0.008 0.000 2.507 71 S HA -0.014 4.462 4.470 0.011 0.000 0.235 71 S C 0.822 175.418 174.600 -0.007 0.000 0.988 71 S CA 0.149 58.344 58.200 -0.007 0.000 0.944 71 S CB -1.187 62.008 63.200 -0.009 0.000 0.762 71 S HN -0.111 nan 8.310 nan 0.000 0.526 72 V N 1.876 121.785 119.914 -0.009 0.000 2.583 72 V HA 0.570 4.696 4.120 0.011 0.000 0.287 72 V C 1.610 177.703 176.094 -0.002 0.000 1.051 72 V CA -0.041 62.254 62.300 -0.008 0.000 1.010 72 V CB 0.627 32.442 31.823 -0.014 0.000 0.988 72 V HN 0.408 nan 8.190 nan 0.000 0.478 73 A N 4.655 127.476 122.820 0.001 0.000 1.855 73 A HA 0.032 4.359 4.320 0.011 0.000 0.215 73 A C 1.070 178.660 177.584 0.009 0.000 1.191 73 A CA 1.146 53.186 52.037 0.005 0.000 0.613 73 A CB -0.021 18.983 19.000 0.006 0.000 0.829 73 A HN 0.762 nan 8.150 nan 0.000 0.442 74 K N 0.125 120.532 120.400 0.012 0.000 2.350 74 K HA 0.362 4.689 4.320 0.011 0.000 0.241 74 K C -1.551 175.058 176.600 0.015 0.000 0.994 74 K CA -1.029 55.270 56.287 0.020 0.000 0.839 74 K CB 0.970 33.489 32.500 0.033 0.000 1.244 74 K HN 0.052 nan 8.250 nan 0.000 0.443 75 D N 2.399 122.812 120.400 0.022 0.000 2.533 75 D HA -0.063 4.583 4.640 0.011 0.000 0.236 75 D C 0.328 176.625 176.300 -0.005 0.000 1.137 75 D CA 0.820 54.827 54.000 0.011 0.000 0.867 75 D CB 0.498 41.314 40.800 0.027 0.000 1.170 75 D HN 0.524 nan 8.370 nan 0.000 0.474 76 D N -0.565 119.810 120.400 -0.041 0.000 2.540 76 D HA 0.018 4.665 4.640 0.011 0.000 0.229 76 D C -0.459 175.752 176.300 -0.148 0.000 1.250 76 D CA -0.228 53.718 54.000 -0.091 0.000 0.817 76 D CB 0.151 40.905 40.800 -0.077 0.000 1.060 76 D HN 0.083 nan 8.370 nan 0.000 0.508 77 T N 0.941 115.426 114.554 -0.116 0.000 2.879 77 T HA 0.472 4.828 4.350 0.011 0.000 0.290 77 T C -0.112 174.529 174.700 -0.099 0.000 0.993 77 T CA -0.594 61.430 62.100 -0.125 0.000 0.975 77 T CB 1.878 70.696 68.868 -0.083 0.000 0.981 77 T HN 0.004 nan 8.240 nan 0.000 0.439 78 L N 2.639 123.782 121.223 -0.132 0.000 2.375 78 L HA 0.711 5.058 4.340 0.011 0.000 0.271 78 L C -0.426 176.439 176.870 -0.008 0.000 1.107 78 L CA -0.889 53.910 54.840 -0.069 0.000 0.806 78 L CB 1.063 43.042 42.059 -0.133 0.000 1.146 78 L HN 0.321 nan 8.230 nan 0.000 0.447 79 V N 3.413 123.359 119.914 0.053 0.000 2.482 79 V HA 0.365 4.491 4.120 0.011 0.000 0.295 79 V C -0.409 175.777 176.094 0.153 0.000 1.026 79 V CA -0.571 61.780 62.300 0.086 0.000 0.856 79 V CB 1.993 33.852 31.823 0.060 0.000 1.001 79 V HN 0.417 nan 8.190 nan 0.000 0.424 80 V N 4.235 124.281 119.914 0.220 0.000 2.376 80 V HA 0.443 4.569 4.120 0.011 0.000 0.287 80 V C 0.559 176.764 176.094 0.184 0.000 1.015 80 V CA -0.785 61.674 62.300 0.265 0.000 0.834 80 V CB 1.129 33.217 31.823 0.441 0.000 1.001 80 V HN 0.986 nan 8.190 nan 0.000 0.428 81 N N 4.075 122.851 118.700 0.127 0.000 2.699 81 N HA -0.225 4.521 4.740 0.011 0.000 0.256 81 N C 1.192 176.752 175.510 0.084 0.000 0.993 81 N CA 1.876 54.972 53.050 0.076 0.000 0.759 81 N CB -0.916 37.580 38.487 0.015 0.000 0.906 81 N HN 1.503 nan 8.380 nan 0.000 0.541 82 G N -1.245 107.611 108.800 0.092 0.000 2.253 82 G HA2 -0.353 3.614 3.960 0.011 0.000 0.251 82 G HA3 -0.353 3.614 3.960 0.011 0.000 0.251 82 G C -0.033 174.925 174.900 0.097 0.000 0.998 82 G CA 0.460 45.607 45.100 0.077 0.000 0.621 82 G HN 0.780 nan 8.290 nan 0.000 0.524 83 H N 1.823 120.920 119.070 0.044 0.000 2.742 83 H HA 0.463 5.026 4.556 0.011 0.000 0.302 83 H C 0.368 175.733 175.328 0.062 0.000 1.069 83 H CA -0.176 55.903 56.048 0.053 0.000 1.446 83 H CB 0.361 30.163 29.762 0.067 0.000 1.462 83 H HN 0.340 nan 8.280 nan 0.000 0.499 84 R N 5.166 125.513 120.500 -0.255 0.000 2.265 84 R HA 0.357 4.703 4.340 0.011 0.000 0.319 84 R C -0.629 175.575 176.300 -0.159 0.000 1.006 84 R CA -0.720 55.292 56.100 -0.148 0.000 0.880 84 R CB 0.976 31.195 30.300 -0.134 0.000 1.077 84 R HN 0.422 nan 8.270 nan 0.000 0.454 85 I N 3.614 124.133 120.570 -0.085 0.000 2.447 85 I HA 0.172 4.349 4.170 0.011 0.000 0.287 85 I C -0.701 175.314 176.117 -0.170 0.000 1.023 85 I CA -0.777 60.462 61.300 -0.101 0.000 1.083 85 I CB 1.679 39.608 38.000 -0.118 0.000 1.245 85 I HN 0.351 nan 8.210 nan 0.000 0.434 86 L N 6.704 127.838 121.223 -0.149 0.000 2.380 86 L HA 0.351 4.697 4.340 0.011 0.000 0.273 86 L C -0.555 176.156 176.870 -0.265 0.000 1.138 86 L CA 0.397 55.134 54.840 -0.171 0.000 0.832 86 L CB 0.466 42.460 42.059 -0.108 0.000 1.124 86 L HN 0.699 nan 8.230 nan 0.000 0.454 87 C N 5.805 124.897 119.300 -0.347 0.000 2.246 87 C HA 0.559 5.025 4.460 0.011 0.000 0.329 87 C C 0.284 175.106 174.990 -0.279 0.000 1.221 87 C CA -1.036 57.674 59.018 -0.513 0.000 1.697 87 C CB -0.187 27.040 27.740 -0.855 0.000 2.312 87 C HN 0.673 nan 8.230 nan 0.000 0.509 88 V N 2.723 122.521 119.914 -0.193 0.000 2.732 88 V HA 0.560 4.686 4.120 0.011 0.000 0.310 88 V C -0.115 175.951 176.094 -0.046 0.000 1.053 88 V CA -0.758 61.472 62.300 -0.117 0.000 0.957 88 V CB 1.426 33.163 31.823 -0.143 0.000 1.018 88 V HN 0.843 nan 8.190 nan 0.000 0.452 89 K N 3.489 123.871 120.400 -0.029 0.000 2.350 89 K HA 0.592 4.919 4.320 0.011 0.000 0.279 89 K C 0.457 177.068 176.600 0.019 0.000 1.027 89 K CA 0.169 56.470 56.287 0.023 0.000 0.969 89 K CB 0.979 33.488 32.500 0.015 0.000 0.954 89 K HN 1.209 nan 8.250 nan 0.000 0.474 90 A N 3.731 126.596 122.820 0.074 0.000 2.547 90 A HA -0.010 4.317 4.320 0.011 0.000 0.233 90 A C -0.351 177.265 177.584 0.053 0.000 1.067 90 A CA 0.362 52.453 52.037 0.090 0.000 0.763 90 A CB 0.283 19.362 19.000 0.132 0.000 1.007 90 A HN 0.723 nan 8.150 nan 0.000 0.506 91 Q N -0.012 119.826 119.800 0.063 0.000 2.413 91 Q HA 0.337 4.683 4.340 0.011 0.000 0.276 91 Q C 0.630 176.708 176.000 0.130 0.000 1.099 91 Q CA -0.959 54.868 55.803 0.039 0.000 0.814 91 Q CB 1.772 30.480 28.738 -0.050 0.000 1.379 91 Q HN 0.821 nan 8.270 nan 0.000 0.436 92 R N 0.916 121.484 120.500 0.115 0.000 2.090 92 R HA 0.034 4.381 4.340 0.011 0.000 0.228 92 R C 0.202 176.638 176.300 0.227 0.000 1.110 92 R CA 0.693 56.907 56.100 0.190 0.000 0.973 92 R CB 0.200 30.568 30.300 0.113 0.000 0.869 92 R HN 0.666 nan 8.270 nan 0.000 0.440 93 N N 0.643 119.371 118.700 0.047 0.000 2.444 93 N HA 0.129 4.876 4.740 0.011 0.000 0.262 93 N C -2.155 173.204 175.510 -0.252 0.000 0.974 93 N CA -1.676 51.327 53.050 -0.078 0.000 0.933 93 N CB 1.859 40.317 38.487 -0.049 0.000 1.137 93 N HN -0.196 nan 8.380 nan 0.000 0.498 94 P HA -0.146 nan 4.420 nan 0.000 0.218 94 P C 0.729 177.839 177.300 -0.317 0.000 1.146 94 P CA 0.948 63.680 63.100 -0.613 0.000 0.813 94 P CB 0.200 31.202 31.700 -1.164 0.000 0.778 95 A N -0.557 122.130 122.820 -0.222 0.000 2.172 95 A HA -0.166 4.160 4.320 0.011 0.000 0.216 95 A C 1.988 179.507 177.584 -0.109 0.000 1.154 95 A CA 1.630 53.597 52.037 -0.116 0.000 0.701 95 A CB -1.176 17.775 19.000 -0.081 0.000 0.789 95 A HN 0.130 nan 8.150 nan 0.000 0.465 96 D N -0.706 119.610 120.400 -0.140 0.000 2.333 96 D HA 0.061 4.707 4.640 0.011 0.000 0.208 96 D C 0.548 176.728 176.300 -0.200 0.000 0.984 96 D CA -0.026 53.894 54.000 -0.133 0.000 0.873 96 D CB -0.209 40.528 40.800 -0.105 0.000 0.935 96 D HN 0.400 nan 8.370 nan 0.000 0.521 97 L N 1.670 122.709 121.223 -0.306 0.000 2.490 97 L HA 0.160 4.506 4.340 0.011 0.000 0.274 97 L C -1.542 174.999 176.870 -0.549 0.000 1.201 97 L CA -0.988 53.515 54.840 -0.562 0.000 0.869 97 L CB 0.431 41.931 42.059 -0.931 0.000 1.123 97 L HN 0.033 nan 8.230 nan 0.000 0.484 98 P HA -0.015 nan 4.420 nan 0.000 0.235 98 P C 0.499 177.741 177.300 -0.097 0.000 1.725 98 P CA 0.033 62.990 63.100 -0.238 0.000 0.894 98 P CB -0.188 31.403 31.700 -0.182 0.000 1.704 99 W N 0.695 121.996 121.300 0.003 0.000 2.358 99 W HA -0.103 4.563 4.660 0.010 0.000 0.303 99 W C 2.518 179.032 176.519 -0.008 0.000 1.208 99 W CA 0.810 58.155 57.345 0.001 0.000 1.274 99 W CB -1.190 28.277 29.460 0.011 0.000 1.138 99 W HN 0.130 nan 8.180 nan 0.000 0.515 100 G N 0.658 109.579 108.800 0.201 0.000 2.418 100 G HA2 -0.240 3.726 3.960 0.011 0.000 0.217 100 G HA3 -0.240 3.726 3.960 0.011 0.000 0.217 100 G C 1.408 176.349 174.900 0.068 0.000 1.158 100 G CA 0.919 46.083 45.100 0.106 0.000 0.771 100 G HN 0.183 nan 8.290 nan 0.000 0.545 101 K N -0.682 119.745 120.400 0.045 0.000 2.209 101 K HA 0.019 4.345 4.320 0.011 0.000 0.204 101 K C 1.910 178.531 176.600 0.034 0.000 1.048 101 K CA 0.481 56.781 56.287 0.022 0.000 0.940 101 K CB -0.087 32.409 32.500 -0.007 0.000 0.729 101 K HN 0.182 nan 8.250 nan 0.000 0.451 102 L N -0.690 120.576 121.223 0.071 0.000 2.567 102 L HA 0.153 4.500 4.340 0.011 0.000 0.225 102 L C 1.175 178.098 176.870 0.089 0.000 1.119 102 L CA 0.961 55.852 54.840 0.085 0.000 0.871 102 L CB -0.141 42.000 42.059 0.136 0.000 1.036 102 L HN 0.392 nan 8.230 nan 0.000 0.459 103 G N -0.342 108.510 108.800 0.087 0.000 2.153 103 G HA2 -0.256 3.711 3.960 0.011 0.000 0.252 103 G HA3 -0.256 3.711 3.960 0.011 0.000 0.252 103 G C 0.403 175.343 174.900 0.068 0.000 0.994 103 G CA 0.326 45.466 45.100 0.065 0.000 0.698 103 G HN 0.140 nan 8.290 nan 0.000 0.521 104 V N 0.406 120.384 119.914 0.106 0.000 2.521 104 V HA 0.311 4.438 4.120 0.011 0.000 0.286 104 V C 1.382 177.441 176.094 -0.058 0.000 1.034 104 V CA 1.222 63.544 62.300 0.037 0.000 1.045 104 V CB 1.573 33.433 31.823 0.061 0.000 0.974 104 V HN 0.566 nan 8.190 nan 0.000 0.480 105 E N 3.767 123.916 120.200 -0.086 0.000 2.290 105 E HA 0.085 4.441 4.350 0.011 0.000 0.197 105 E C -0.491 175.846 176.600 -0.440 0.000 0.948 105 E CA 0.070 56.343 56.400 -0.212 0.000 0.895 105 E CB 0.443 30.053 29.700 -0.150 0.000 0.865 105 E HN 0.698 nan 8.360 nan 0.000 0.486 106 Y N 0.285 120.462 120.300 -0.205 0.000 2.341 106 Y HA 0.419 4.975 4.550 0.010 0.000 0.338 106 Y C -0.663 175.009 175.900 -0.379 0.000 0.965 106 Y CA -0.936 57.026 58.100 -0.230 0.000 1.108 106 Y CB 2.040 40.403 38.460 -0.162 0.000 1.180 106 Y HN -0.248 nan 8.280 nan 0.000 0.458 107 V N 5.518 125.228 119.914 -0.340 0.000 2.417 107 V HA 0.378 4.505 4.120 0.011 0.000 0.291 107 V C -0.086 175.838 176.094 -0.285 0.000 1.024 107 V CA -0.903 61.079 62.300 -0.530 0.000 0.861 107 V CB 1.575 32.848 31.823 -0.917 0.000 0.985 107 V HN 0.619 nan 8.190 nan 0.000 0.436 108 I N 3.994 124.445 120.570 -0.199 0.000 2.312 108 I HA 0.294 4.470 4.170 0.011 0.000 0.291 108 I C 0.136 176.235 176.117 -0.030 0.000 1.031 108 I CA -0.197 61.054 61.300 -0.081 0.000 1.293 108 I CB 1.162 39.142 38.000 -0.033 0.000 1.403 108 I HN 0.610 nan 8.210 nan 0.000 0.484 109 E N 5.506 125.718 120.200 0.019 0.000 2.035 109 E HA 0.223 4.580 4.350 0.011 0.000 0.271 109 E C -0.044 176.663 176.600 0.179 0.000 0.953 109 E CA -0.418 56.061 56.400 0.131 0.000 0.777 109 E CB 0.655 30.470 29.700 0.191 0.000 1.104 109 E HN 0.523 nan 8.360 nan 0.000 0.408 110 S N 1.233 117.050 115.700 0.196 0.000 2.952 110 S HA 0.026 4.503 4.470 0.011 0.000 0.251 110 S C 1.141 175.841 174.600 0.166 0.000 1.021 110 S CA 0.094 58.396 58.200 0.169 0.000 1.067 110 S CB -0.146 63.141 63.200 0.144 0.000 1.002 110 S HN 0.453 nan 8.310 nan 0.000 0.574 111 T N -1.792 112.886 114.554 0.206 0.000 2.985 111 T HA 0.351 4.708 4.350 0.011 0.000 0.266 111 T C 1.892 176.634 174.700 0.070 0.000 1.076 111 T CA 1.225 63.421 62.100 0.160 0.000 1.135 111 T CB -0.732 68.265 68.868 0.216 0.000 0.890 111 T HN 1.384 nan 8.240 nan 0.000 0.480 112 G N 0.661 109.502 108.800 0.068 0.000 2.179 112 G HA2 -0.201 3.766 3.960 0.011 0.000 0.260 112 G HA3 -0.201 3.766 3.960 0.011 0.000 0.260 112 G C 0.530 175.389 174.900 -0.068 0.000 0.977 112 G CA 0.378 45.486 45.100 0.014 0.000 0.641 112 G HN 0.497 nan 8.290 nan 0.000 0.533 113 L N -1.019 120.092 121.223 -0.187 0.000 2.515 113 L HA 0.528 4.874 4.340 0.011 0.000 0.223 113 L C 0.957 177.442 176.870 -0.641 0.000 1.079 113 L CA 0.686 55.224 54.840 -0.504 0.000 0.857 113 L CB -0.110 41.458 42.059 -0.817 0.000 1.050 113 L HN 0.215 nan 8.230 nan 0.000 0.476 114 F N -1.133 118.872 119.950 0.090 0.000 2.831 114 F HA 0.229 4.763 4.527 0.011 0.000 0.355 114 F C 1.601 177.458 175.800 0.096 0.000 1.341 114 F CA -0.242 57.812 58.000 0.091 0.000 1.201 114 F CB -0.626 38.443 39.000 0.115 0.000 1.058 114 F HN -0.083 nan 8.300 nan 0.000 0.514 115 T N -2.365 112.283 114.554 0.157 0.000 3.088 115 T HA 0.315 4.671 4.350 0.011 0.000 0.259 115 T C 1.023 175.792 174.700 0.114 0.000 1.122 115 T CA 0.304 62.480 62.100 0.126 0.000 1.095 115 T CB -0.016 68.896 68.868 0.074 0.000 0.930 115 T HN 0.224 nan 8.240 nan 0.000 0.508 116 A N 1.559 124.450 122.820 0.118 0.000 2.409 116 A HA 0.413 4.739 4.320 0.011 0.000 0.262 116 A C 1.487 179.144 177.584 0.121 0.000 1.113 116 A CA -0.483 51.615 52.037 0.103 0.000 0.790 116 A CB 0.375 19.430 19.000 0.091 0.000 1.046 116 A HN 0.410 nan 8.150 nan 0.000 0.496 117 K N 2.422 122.882 120.400 0.100 0.000 2.044 117 K HA -0.227 4.099 4.320 0.011 0.000 0.210 117 K C 1.980 178.641 176.600 0.101 0.000 1.049 117 K CA 1.850 58.199 56.287 0.103 0.000 0.927 117 K CB -0.235 32.318 32.500 0.088 0.000 0.713 117 K HN 0.811 nan 8.250 nan 0.000 0.443 118 A N 0.851 123.723 122.820 0.086 0.000 1.933 118 A HA -0.131 4.195 4.320 0.011 0.000 0.218 118 A C 2.302 179.931 177.584 0.075 0.000 1.175 118 A CA 1.952 54.032 52.037 0.072 0.000 0.628 118 A CB -0.779 18.258 19.000 0.062 0.000 0.814 118 A HN 0.512 nan 8.150 nan 0.000 0.444 119 A N -0.146 122.742 122.820 0.113 0.000 1.877 119 A HA 0.160 4.486 4.320 0.011 0.000 0.216 119 A C 2.509 180.130 177.584 0.062 0.000 1.186 119 A CA 2.130 54.256 52.037 0.148 0.000 0.620 119 A CB -1.048 18.144 19.000 0.319 0.000 0.822 119 A HN 1.096 nan 8.150 nan 0.000 0.443 120 A N -0.424 122.476 122.820 0.134 0.000 1.969 120 A HA -0.125 4.201 4.320 0.011 0.000 0.218 120 A C 1.808 179.464 177.584 0.119 0.000 1.169 120 A CA 1.510 53.644 52.037 0.161 0.000 0.635 120 A CB -0.514 18.627 19.000 0.235 0.000 0.810 120 A HN 0.633 nan 8.150 nan 0.000 0.445 121 E N -0.452 119.798 120.200 0.083 0.000 2.331 121 E HA -0.115 4.241 4.350 0.011 0.000 0.199 121 E C 1.976 178.587 176.600 0.017 0.000 1.008 121 E CA 0.432 56.872 56.400 0.068 0.000 0.843 121 E CB -0.327 29.410 29.700 0.063 0.000 0.761 121 E HN 0.658 nan 8.360 nan 0.000 0.507 122 G N 1.011 109.770 108.800 -0.068 0.000 2.505 122 G HA2 -0.305 3.662 3.960 0.011 0.000 0.220 122 G HA3 -0.305 3.662 3.960 0.011 0.000 0.220 122 G C 1.224 176.065 174.900 -0.099 0.000 1.145 122 G CA 0.962 45.972 45.100 -0.149 0.000 0.761 122 G HN 0.360 nan 8.290 nan 0.000 0.571 123 H N 0.371 119.470 119.070 0.049 0.000 2.421 123 H HA 0.024 4.586 4.556 0.010 0.000 0.298 123 H C 2.705 178.116 175.328 0.139 0.000 1.087 123 H CA 1.067 57.222 56.048 0.178 0.000 1.330 123 H CB -0.188 29.649 29.762 0.126 0.000 1.388 123 H HN 0.321 nan 8.280 nan 0.000 0.526 124 L N 0.157 121.479 121.223 0.165 0.000 2.093 124 L HA -0.123 4.223 4.340 0.011 0.000 0.208 124 L C 2.662 179.569 176.870 0.061 0.000 1.085 124 L CA 0.911 55.798 54.840 0.077 0.000 0.755 124 L CB -0.303 41.773 42.059 0.028 0.000 0.904 124 L HN 0.121 nan 8.230 nan 0.000 0.435 125 R N 0.148 120.679 120.500 0.050 0.000 2.148 125 R HA -0.061 4.286 4.340 0.011 0.000 0.227 125 R C 2.159 178.488 176.300 0.048 0.000 1.103 125 R CA 1.047 57.164 56.100 0.028 0.000 0.983 125 R CB -0.450 29.851 30.300 0.001 0.000 0.874 125 R HN 0.391 nan 8.270 nan 0.000 0.451 126 G N -0.860 108.003 108.800 0.105 0.000 2.848 126 G HA2 0.126 4.092 3.960 0.011 0.000 0.208 126 G HA3 0.126 4.092 3.960 0.011 0.000 0.208 126 G C 0.839 175.847 174.900 0.180 0.000 1.152 126 G CA 0.579 45.749 45.100 0.117 0.000 0.789 126 G HN 0.474 nan 8.290 nan 0.000 0.531 127 G N -1.571 107.328 108.800 0.165 0.000 2.255 127 G HA2 0.175 4.141 3.960 0.011 0.000 0.196 127 G HA3 0.175 4.141 3.960 0.011 0.000 0.196 127 G C 0.554 175.513 174.900 0.098 0.000 0.998 127 G CA 0.148 45.327 45.100 0.131 0.000 0.656 127 G HN 1.154 nan 8.290 nan 0.000 0.490 128 A N -0.042 122.838 122.820 0.101 0.000 2.313 128 A HA 0.797 5.124 4.320 0.011 0.000 0.261 128 A C 1.229 178.750 177.584 -0.105 0.000 1.090 128 A CA 0.719 52.705 52.037 -0.085 0.000 0.807 128 A CB 0.409 19.253 19.000 -0.259 0.000 1.055 128 A HN 0.362 nan 8.150 nan 0.000 0.492 129 R N -0.556 119.820 120.500 -0.207 0.000 2.221 129 R HA 0.161 4.507 4.340 0.011 0.000 0.195 129 R C -0.401 175.799 176.300 -0.167 0.000 0.956 129 R CA 0.478 56.460 56.100 -0.196 0.000 1.064 129 R CB 0.246 30.397 30.300 -0.248 0.000 1.049 129 R HN 0.501 nan 8.270 nan 0.000 0.534 130 K N 0.931 121.174 120.400 -0.262 0.000 2.498 130 K HA 0.422 4.749 4.320 0.011 0.000 0.254 130 K C -1.258 175.286 176.600 -0.094 0.000 0.933 130 K CA -0.683 55.531 56.287 -0.121 0.000 0.806 130 K CB 3.104 35.511 32.500 -0.156 0.000 1.301 130 K HN -0.223 nan 8.250 nan 0.000 0.432 131 V N 1.677 121.595 119.914 0.006 0.000 2.531 131 V HA 0.396 4.523 4.120 0.011 0.000 0.301 131 V C -0.502 175.609 176.094 0.028 0.000 1.034 131 V CA -1.029 61.261 62.300 -0.016 0.000 0.865 131 V CB 2.119 33.966 31.823 0.040 0.000 0.995 131 V HN 0.434 nan 8.190 nan 0.000 0.424 132 V N 6.048 125.960 119.914 -0.003 0.000 2.328 132 V HA 0.444 4.570 4.120 0.011 0.000 0.278 132 V C 0.048 176.161 176.094 0.032 0.000 1.021 132 V CA -0.350 61.953 62.300 0.005 0.000 0.838 132 V CB 1.425 33.226 31.823 -0.038 0.000 0.999 132 V HN 0.684 nan 8.190 nan 0.000 0.447 133 I N 4.455 125.066 120.570 0.070 0.000 2.396 133 I HA 0.137 4.314 4.170 0.011 0.000 0.289 133 I C 1.149 177.343 176.117 0.129 0.000 1.056 133 I CA 0.149 61.515 61.300 0.110 0.000 1.365 133 I CB 1.491 39.566 38.000 0.124 0.000 1.407 133 I HN 0.718 nan 8.210 nan 0.000 0.509 134 S N 5.307 121.104 115.700 0.162 0.000 3.122 134 S HA 0.627 5.104 4.470 0.011 0.000 0.249 134 S C 0.089 174.859 174.600 0.284 0.000 1.334 134 S CA -0.290 58.073 58.200 0.272 0.000 1.251 134 S CB -0.309 63.049 63.200 0.263 0.000 1.034 134 S HN 0.793 nan 8.310 nan 0.000 0.478 135 A N 0.704 123.649 122.820 0.209 0.000 2.522 135 A HA 0.672 4.999 4.320 0.011 0.000 0.291 135 A C -3.359 174.277 177.584 0.087 0.000 1.039 135 A CA -1.413 50.682 52.037 0.096 0.000 0.643 135 A CB -0.165 18.866 19.000 0.052 0.000 1.310 135 A HN 0.286 nan 8.150 nan 0.000 0.436 136 P HA 0.387 nan 4.420 nan 0.000 0.265 136 P C -0.269 177.060 177.300 0.048 0.000 1.187 136 P CA 0.729 63.854 63.100 0.041 0.000 0.766 136 P CB 0.712 32.422 31.700 0.016 0.000 0.820 137 A N 2.276 125.126 122.820 0.050 0.000 2.354 137 A HA 0.737 5.063 4.320 0.011 0.000 0.321 137 A C -0.073 177.539 177.584 0.046 0.000 1.125 137 A CA -0.310 51.761 52.037 0.058 0.000 0.799 137 A CB 1.034 20.075 19.000 0.069 0.000 1.293 137 A HN 0.530 nan 8.150 nan 0.000 0.452 138 S N -0.808 114.922 115.700 0.050 0.000 2.739 138 S HA 0.750 5.226 4.470 0.011 0.000 0.306 138 S C 0.692 175.322 174.600 0.050 0.000 1.115 138 S CA 0.040 58.266 58.200 0.043 0.000 0.985 138 S CB 1.293 64.515 63.200 0.037 0.000 1.133 138 S HN 2.640 nan 8.310 nan 0.000 0.541 139 G N -0.654 108.173 108.800 0.044 0.000 2.141 139 G HA2 0.264 4.231 3.960 0.011 0.000 0.242 139 G HA3 0.264 4.231 3.960 0.011 0.000 0.242 139 G C 1.114 176.044 174.900 0.050 0.000 0.982 139 G CA 0.407 45.536 45.100 0.048 0.000 0.662 139 G HN 2.415 nan 8.290 nan 0.000 0.527 140 G N -1.423 107.404 108.800 0.045 0.000 2.132 140 G HA2 0.245 4.212 3.960 0.011 0.000 0.234 140 G HA3 0.245 4.212 3.960 0.011 0.000 0.234 140 G C 0.738 175.667 174.900 0.049 0.000 0.989 140 G CA 1.019 46.146 45.100 0.045 0.000 0.676 140 G HN 2.289 nan 8.290 nan 0.000 0.522 141 A N -0.110 122.740 122.820 0.049 0.000 2.488 141 A HA 0.611 4.937 4.320 0.011 0.000 0.249 141 A C 0.719 178.304 177.584 0.003 0.000 1.083 141 A CA 0.772 52.837 52.037 0.046 0.000 0.768 141 A CB 0.408 19.444 19.000 0.061 0.000 1.017 141 A HN 0.891 nan 8.150 nan 0.000 0.496 142 K N 1.956 122.323 120.400 -0.055 0.000 2.451 142 K HA 0.219 4.545 4.320 0.011 0.000 0.280 142 K C -0.280 176.259 176.600 -0.102 0.000 1.020 142 K CA 0.718 56.901 56.287 -0.174 0.000 1.008 142 K CB 0.107 32.245 32.500 -0.604 0.000 0.917 142 K HN 0.589 nan 8.250 nan 0.000 0.478 143 T N 5.739 120.251 114.554 -0.070 0.000 2.767 143 T HA 0.460 4.817 4.350 0.011 0.000 0.284 143 T C -0.513 174.167 174.700 -0.034 0.000 0.973 143 T CA -0.597 61.486 62.100 -0.030 0.000 0.996 143 T CB 0.301 69.165 68.868 -0.007 0.000 0.927 143 T HN 0.408 nan 8.240 nan 0.000 0.456 144 L N 3.314 124.523 121.223 -0.023 0.000 2.381 144 L HA 0.645 4.991 4.340 0.011 0.000 0.274 144 L C -0.810 176.042 176.870 -0.030 0.000 0.988 144 L CA -1.081 53.747 54.840 -0.020 0.000 0.824 144 L CB 2.105 44.157 42.059 -0.011 0.000 1.263 144 L HN 0.339 nan 8.230 nan 0.000 0.410 145 V N 4.174 124.068 119.914 -0.033 0.000 2.350 145 V HA 0.347 4.473 4.120 0.011 0.000 0.285 145 V C 0.355 176.410 176.094 -0.065 0.000 1.014 145 V CA -0.665 61.604 62.300 -0.051 0.000 0.831 145 V CB 1.644 33.443 31.823 -0.041 0.000 1.000 145 V HN 0.661 nan 8.190 nan 0.000 0.433 146 M N 3.494 123.009 119.600 -0.141 0.000 2.261 146 M HA 0.182 4.668 4.480 0.011 0.000 0.350 146 M C 1.468 177.696 176.300 -0.120 0.000 1.343 146 M CA 1.414 56.551 55.300 -0.271 0.000 1.003 146 M CB -0.691 31.690 32.600 -0.365 0.000 1.848 146 M HN 1.072 nan 8.290 nan 0.000 0.456 147 G N 2.646 111.473 108.800 0.045 0.000 2.199 147 G HA2 -0.200 3.766 3.960 0.011 0.000 0.254 147 G HA3 -0.200 3.766 3.960 0.011 0.000 0.254 147 G C 0.512 175.361 174.900 -0.085 0.000 0.982 147 G CA 0.304 45.438 45.100 0.057 0.000 0.632 147 G HN 0.548 nan 8.290 nan 0.000 0.529 148 V N 0.483 120.301 119.914 -0.160 0.000 2.950 148 V HA 0.243 4.369 4.120 0.011 0.000 0.231 148 V C 1.528 177.438 176.094 -0.305 0.000 1.205 148 V CA 1.657 63.671 62.300 -0.478 0.000 1.239 148 V CB 0.341 31.990 31.823 -0.290 0.000 1.050 148 V HN 0.657 nan 8.190 nan 0.000 0.498 149 N N 0.176 118.797 118.700 -0.132 0.000 2.232 149 N HA 0.012 4.758 4.740 0.011 0.000 0.240 149 N C 1.089 176.545 175.510 -0.090 0.000 1.307 149 N CA 0.512 53.510 53.050 -0.086 0.000 0.859 149 N CB -0.706 37.758 38.487 -0.039 0.000 1.260 149 N HN 0.722 nan 8.380 nan 0.000 0.501 150 H N -0.828 118.127 119.070 -0.192 0.000 2.456 150 H HA 0.033 4.595 4.556 0.010 0.000 0.296 150 H C 0.842 176.033 175.328 -0.228 0.000 1.079 150 H CA 1.600 57.476 56.048 -0.287 0.000 1.322 150 H CB -0.591 28.852 29.762 -0.532 0.000 1.388 150 H HN 0.360 nan 8.280 nan 0.000 0.538 151 H N 0.402 119.163 119.070 -0.515 0.000 2.545 151 H HA -0.004 4.558 4.556 0.011 0.000 0.282 151 H C 1.366 176.726 175.328 0.053 0.000 1.020 151 H CA 0.905 56.855 56.048 -0.164 0.000 1.243 151 H CB 0.165 29.791 29.762 -0.227 0.000 1.377 151 H HN 0.627 nan 8.280 nan 0.000 0.581 152 E N 0.158 120.438 120.200 0.132 0.000 2.478 152 E HA -0.134 4.223 4.350 0.011 0.000 0.198 152 E C -0.225 176.535 176.600 0.266 0.000 1.046 152 E CA -0.081 56.413 56.400 0.157 0.000 0.870 152 E CB 0.062 29.821 29.700 0.098 0.000 0.818 152 E HN 0.456 nan 8.360 nan 0.000 0.527 153 Y N 2.325 122.752 120.300 0.211 0.000 2.620 153 Y HA 0.003 4.560 4.550 0.010 0.000 0.330 153 Y C -0.222 175.834 175.900 0.261 0.000 1.186 153 Y CA -0.305 57.977 58.100 0.303 0.000 1.467 153 Y CB 0.260 38.892 38.460 0.286 0.000 1.262 153 Y HN -0.190 nan 8.280 nan 0.000 0.550 154 N N 8.364 126.807 118.700 -0.427 0.000 2.531 154 N HA 0.345 5.091 4.740 0.011 0.000 0.268 154 N C -2.447 172.519 175.510 -0.907 0.000 1.023 154 N CA -2.575 50.102 53.050 -0.621 0.000 0.896 154 N CB 1.887 40.040 38.487 -0.557 0.000 1.233 154 N HN 0.292 nan 8.380 nan 0.000 0.512 155 P HA -0.151 nan 4.420 nan 0.000 0.216 155 P C 1.087 178.233 177.300 -0.256 0.000 1.150 155 P CA 1.450 64.281 63.100 -0.450 0.000 0.843 155 P CB 0.275 31.892 31.700 -0.138 0.000 0.787 156 S N -2.040 113.516 115.700 -0.239 0.000 2.496 156 S HA -0.010 4.467 4.470 0.011 0.000 0.224 156 S C 1.858 176.358 174.600 -0.166 0.000 0.996 156 S CA 0.742 58.885 58.200 -0.095 0.000 0.927 156 S CB -0.434 62.721 63.200 -0.075 0.000 0.774 156 S HN 0.033 nan 8.310 nan 0.000 0.524 157 E N 0.661 120.581 120.200 -0.467 0.000 2.290 157 E HA 0.220 4.576 4.350 0.011 0.000 0.199 157 E C -0.287 175.894 176.600 -0.698 0.000 0.912 157 E CA 0.259 56.344 56.400 -0.525 0.000 0.924 157 E CB 0.341 29.659 29.700 -0.638 0.000 0.901 157 E HN 0.744 nan 8.360 nan 0.000 0.487 158 H N -0.513 118.185 119.070 -0.620 0.000 2.685 158 H HA 0.276 4.838 4.556 0.011 0.000 0.286 158 H C -0.202 174.931 175.328 -0.325 0.000 1.102 158 H CA -0.184 55.644 56.048 -0.366 0.000 1.254 158 H CB 0.886 30.582 29.762 -0.111 0.000 1.397 158 H HN 0.217 nan 8.280 nan 0.000 0.473 159 H N 1.053 120.253 119.070 0.216 0.000 2.695 159 H HA 0.183 4.745 4.556 0.011 0.000 0.267 159 H C 0.015 175.421 175.328 0.130 0.000 0.973 159 H CA -0.055 56.083 56.048 0.150 0.000 1.223 159 H CB 1.067 30.873 29.762 0.074 0.000 1.442 159 H HN 0.249 nan 8.280 nan 0.000 0.478 160 V N 3.304 123.348 119.914 0.217 0.000 2.378 160 V HA 0.349 4.475 4.120 0.011 0.000 0.288 160 V C -0.338 175.830 176.094 0.123 0.000 1.016 160 V CA -0.732 61.661 62.300 0.155 0.000 0.840 160 V CB 1.432 33.344 31.823 0.148 0.000 0.994 160 V HN 0.211 nan 8.190 nan 0.000 0.431 161 V N 2.206 122.180 119.914 0.099 0.000 3.046 161 V HA 0.899 5.026 4.120 0.011 0.000 0.316 161 V C -0.253 175.870 176.094 0.049 0.000 1.104 161 V CA -0.665 61.669 62.300 0.058 0.000 1.006 161 V CB 2.219 34.074 31.823 0.054 0.000 1.058 161 V HN 0.713 nan 8.190 nan 0.000 0.440 162 S N 0.850 116.570 115.700 0.032 0.000 2.482 162 S HA 0.461 4.937 4.470 0.011 0.000 0.303 162 S C 0.196 174.817 174.600 0.036 0.000 1.091 162 S CA -0.479 57.750 58.200 0.050 0.000 1.057 162 S CB 1.282 64.514 63.200 0.053 0.000 1.031 162 S HN 0.961 nan 8.310 nan 0.000 0.485 163 N N 3.018 121.756 118.700 0.062 0.000 2.313 163 N HA 0.404 5.151 4.740 0.011 0.000 0.207 163 N C 0.596 176.204 175.510 0.163 0.000 1.141 163 N CA 0.769 53.841 53.050 0.037 0.000 0.830 163 N CB -0.221 38.209 38.487 -0.096 0.000 1.008 163 N HN 0.986 nan 8.380 nan 0.000 0.481 164 A N -0.743 122.168 122.820 0.151 0.000 6.088 164 A HA -0.186 4.141 4.320 0.011 0.000 0.261 164 A C 0.300 177.997 177.584 0.189 0.000 2.138 164 A CA 0.717 52.836 52.037 0.137 0.000 0.708 164 A CB -2.054 16.999 19.000 0.089 0.000 1.068 164 A HN 0.755 nan 8.150 nan 0.000 0.364 165 S N -1.545 114.199 115.700 0.073 0.000 2.704 165 S HA 0.528 5.005 4.470 0.011 0.000 0.305 165 S C 1.404 175.930 174.600 -0.123 0.000 1.107 165 S CA 0.157 58.286 58.200 -0.119 0.000 0.993 165 S CB 0.981 64.131 63.200 -0.084 0.000 1.110 165 S HN 2.394 nan 8.310 nan 0.000 0.534 166 C N 0.043 119.148 119.300 -0.324 0.000 2.413 166 C HA -0.041 4.426 4.460 0.011 0.000 0.276 166 C C 2.487 177.423 174.990 -0.090 0.000 1.248 166 C CA 1.312 60.316 59.018 -0.024 0.000 1.742 166 C CB -2.311 25.506 27.740 0.128 0.000 2.017 166 C HN 0.902 nan 8.230 nan 0.000 0.481 167 T N 1.207 115.728 114.554 -0.055 0.000 2.746 167 T HA -0.124 4.232 4.350 0.011 0.000 0.267 167 T C 1.836 176.394 174.700 -0.236 0.000 1.039 167 T CA 2.315 64.276 62.100 -0.232 0.000 1.142 167 T CB -0.769 68.123 68.868 0.040 0.000 0.866 167 T HN 0.686 nan 8.240 nan 0.000 0.444 168 T N 2.379 116.869 114.554 -0.107 0.000 2.833 168 T HA -0.064 4.292 4.350 0.011 0.000 0.269 168 T C 1.909 176.560 174.700 -0.080 0.000 1.054 168 T CA 0.743 62.798 62.100 -0.074 0.000 1.135 168 T CB -0.294 68.560 68.868 -0.024 0.000 0.869 168 T HN 0.400 nan 8.240 nan 0.000 0.466 169 N N 0.236 118.900 118.700 -0.060 0.000 2.396 169 N HA -0.048 4.698 4.740 0.011 0.000 0.180 169 N C 2.019 177.458 175.510 -0.119 0.000 1.028 169 N CA 0.524 53.553 53.050 -0.035 0.000 0.893 169 N CB -0.165 38.379 38.487 0.094 0.000 0.967 169 N HN 0.383 nan 8.380 nan 0.000 0.440 170 C N 0.453 119.574 119.300 -0.298 0.000 2.522 170 C HA 0.162 4.629 4.460 0.011 0.000 0.280 170 C C 2.597 177.468 174.990 -0.197 0.000 1.303 170 C CA -0.062 58.753 59.018 -0.338 0.000 1.709 170 C CB -1.087 26.159 27.740 -0.823 0.000 2.071 170 C HN 0.358 nan 8.230 nan 0.000 0.492 171 L N 0.984 122.090 121.223 -0.195 0.000 2.044 171 L HA 0.047 4.393 4.340 0.011 0.000 0.205 171 L C 2.878 179.693 176.870 -0.093 0.000 1.075 171 L CA 1.754 56.517 54.840 -0.130 0.000 0.747 171 L CB -0.814 41.178 42.059 -0.113 0.000 0.903 171 L HN 0.430 nan 8.230 nan 0.000 0.435 172 A N 0.699 123.475 122.820 -0.073 0.000 1.908 172 A HA -0.163 4.163 4.320 0.011 0.000 0.218 172 A C -0.226 177.354 177.584 -0.006 0.000 1.181 172 A CA 1.749 53.764 52.037 -0.038 0.000 0.627 172 A CB -1.866 17.114 19.000 -0.034 0.000 0.818 172 A HN 0.354 nan 8.150 nan 0.000 0.445 173 P HA -0.173 nan 4.420 nan 0.000 0.216 173 P C 1.370 178.678 177.300 0.014 0.000 1.153 173 P CA 1.056 64.170 63.100 0.024 0.000 0.858 173 P CB -0.106 31.593 31.700 -0.002 0.000 0.789 174 I N -1.140 119.394 120.570 -0.059 0.000 2.142 174 I HA -0.165 4.011 4.170 0.011 0.000 0.240 174 I C 2.277 178.296 176.117 -0.163 0.000 1.078 174 I CA 1.645 62.860 61.300 -0.141 0.000 1.343 174 I CB -1.617 36.277 38.000 -0.178 0.000 1.046 174 I HN -0.125 nan 8.210 nan 0.000 0.405 175 V N 0.686 120.519 119.914 -0.135 0.000 2.407 175 V HA -0.292 3.834 4.120 0.011 0.000 0.248 175 V C 2.612 178.683 176.094 -0.038 0.000 1.055 175 V CA 1.871 64.087 62.300 -0.140 0.000 1.049 175 V CB -1.108 30.656 31.823 -0.099 0.000 0.662 175 V HN 0.501 nan 8.190 nan 0.000 0.455 176 H N 0.040 119.079 119.070 -0.053 0.000 2.319 176 H HA -0.152 4.411 4.556 0.010 0.000 0.299 176 H C 2.284 177.645 175.328 0.055 0.000 1.092 176 H CA 2.259 58.314 56.048 0.011 0.000 1.302 176 H CB 0.174 29.962 29.762 0.043 0.000 1.373 176 H HN 0.294 nan 8.280 nan 0.000 0.497 177 V N 1.476 121.392 119.914 0.002 0.000 2.295 177 V HA -0.276 3.850 4.120 0.011 0.000 0.246 177 V C 3.010 179.108 176.094 0.007 0.000 1.049 177 V CA 1.646 63.952 62.300 0.009 0.000 1.024 177 V CB -0.666 31.142 31.823 -0.026 0.000 0.648 177 V HN 0.336 nan 8.190 nan 0.000 0.447 178 L N -0.467 120.708 121.223 -0.081 0.000 2.042 178 L HA -0.163 4.184 4.340 0.011 0.000 0.210 178 L C 2.431 179.372 176.870 0.117 0.000 1.076 178 L CA 1.170 56.002 54.840 -0.013 0.000 0.749 178 L CB -0.662 41.240 42.059 -0.262 0.000 0.893 178 L HN 0.203 nan 8.230 nan 0.000 0.432 179 V N -0.266 119.647 119.914 -0.001 0.000 2.346 179 V HA -0.242 3.884 4.120 0.011 0.000 0.244 179 V C 2.519 178.586 176.094 -0.045 0.000 1.037 179 V CA 1.664 63.961 62.300 -0.005 0.000 1.029 179 V CB -0.410 31.401 31.823 -0.019 0.000 0.663 179 V HN 0.402 nan 8.190 nan 0.000 0.454 180 K N 0.028 120.343 120.400 -0.143 0.000 2.057 180 K HA -0.172 4.154 4.320 0.011 0.000 0.207 180 K C 1.923 178.462 176.600 -0.102 0.000 1.049 180 K CA 1.401 57.570 56.287 -0.197 0.000 0.931 180 K CB -0.014 32.241 32.500 -0.408 0.000 0.714 180 K HN 0.414 nan 8.250 nan 0.000 0.440 181 E N -0.776 119.424 120.200 -0.000 0.000 2.481 181 E HA -0.008 4.348 4.350 0.011 0.000 0.195 181 E C 0.892 177.404 176.600 -0.147 0.000 1.047 181 E CA 0.825 57.221 56.400 -0.006 0.000 0.867 181 E CB 0.580 30.390 29.700 0.185 0.000 0.858 181 E HN 0.615 nan 8.360 nan 0.000 0.513 182 G N 0.997 109.752 108.800 -0.074 0.000 2.141 182 G HA2 -0.297 3.669 3.960 0.011 0.000 0.242 182 G HA3 -0.297 3.669 3.960 0.011 0.000 0.242 182 G C 0.642 175.461 174.900 -0.135 0.000 0.982 182 G CA 0.267 45.300 45.100 -0.112 0.000 0.662 182 G HN 0.267 nan 8.290 nan 0.000 0.527 183 F N 1.096 121.050 119.950 0.006 0.000 2.146 183 F HA 0.335 4.869 4.527 0.011 0.000 0.298 183 F C 2.170 178.025 175.800 0.093 0.000 1.096 183 F CA 2.123 60.155 58.000 0.053 0.000 1.275 183 F CB -0.352 38.684 39.000 0.060 0.000 1.008 183 F HN 1.053 nan 8.300 nan 0.000 0.480 184 G N 0.050 109.004 108.800 0.257 0.000 2.787 184 G HA2 -0.062 3.904 3.960 0.011 0.000 0.685 184 G HA3 -0.062 3.904 3.960 0.011 0.000 0.685 184 G C -1.281 173.760 174.900 0.235 0.000 1.437 184 G CA -0.650 44.558 45.100 0.180 0.000 0.872 184 G HN 0.212 nan 8.290 nan 0.000 0.566 185 V N 1.739 121.755 119.914 0.170 0.000 2.482 185 V HA 0.444 4.570 4.120 0.011 0.000 0.295 185 V C 1.123 177.322 176.094 0.175 0.000 1.026 185 V CA 0.404 62.837 62.300 0.223 0.000 0.856 185 V CB 1.262 33.139 31.823 0.090 0.000 1.001 185 V HN 1.055 nan 8.190 nan 0.000 0.424 186 Q N 3.297 123.217 119.800 0.200 0.000 2.061 186 Q HA 0.071 4.417 4.340 0.011 0.000 0.195 186 Q C 0.197 176.271 176.000 0.124 0.000 0.967 186 Q CA 1.267 57.151 55.803 0.136 0.000 0.829 186 Q CB 0.531 29.343 28.738 0.123 0.000 0.900 186 Q HN 0.794 nan 8.270 nan 0.000 0.450 187 T N -0.815 113.833 114.554 0.155 0.000 2.923 187 T HA 0.684 5.041 4.350 0.011 0.000 0.311 187 T C -0.949 173.854 174.700 0.173 0.000 1.183 187 T CA -0.356 61.824 62.100 0.133 0.000 1.020 187 T CB 1.851 70.787 68.868 0.114 0.000 1.165 187 T HN 0.327 nan 8.240 nan 0.000 0.482 188 G N 1.171 110.050 108.800 0.132 0.000 2.746 188 G HA2 0.673 4.639 3.960 0.011 0.000 0.297 188 G HA3 0.673 4.639 3.960 0.011 0.000 0.297 188 G C -1.981 172.968 174.900 0.082 0.000 1.426 188 G CA -0.694 44.488 45.100 0.136 0.000 0.989 188 G HN 0.719 nan 8.290 nan 0.000 0.520 189 L N 2.120 123.386 121.223 0.072 0.000 2.385 189 L HA 0.649 4.995 4.340 0.011 0.000 0.273 189 L C -0.066 176.829 176.870 0.040 0.000 0.990 189 L CA -0.766 54.104 54.840 0.051 0.000 0.821 189 L CB 2.478 44.572 42.059 0.058 0.000 1.279 189 L HN 0.489 nan 8.230 nan 0.000 0.412 190 M N 2.234 121.851 119.600 0.027 0.000 2.364 190 M HA 0.527 5.014 4.480 0.011 0.000 0.334 190 M C -1.250 175.073 176.300 0.037 0.000 1.107 190 M CA -0.048 55.266 55.300 0.023 0.000 0.988 190 M CB 2.014 34.615 32.600 0.002 0.000 1.673 190 M HN 0.540 nan 8.290 nan 0.000 0.441 191 T N 2.662 117.251 114.554 0.059 0.000 2.792 191 T HA 0.362 4.719 4.350 0.011 0.000 0.280 191 T C -0.603 174.156 174.700 0.098 0.000 0.990 191 T CA -0.318 61.845 62.100 0.104 0.000 0.960 191 T CB 1.441 70.421 68.868 0.186 0.000 0.939 191 T HN 0.718 nan 8.240 nan 0.000 0.439 192 T N 3.540 118.167 114.554 0.122 0.000 2.794 192 T HA 0.614 4.970 4.350 0.011 0.000 0.280 192 T C -0.291 174.525 174.700 0.193 0.000 0.987 192 T CA -0.675 61.520 62.100 0.159 0.000 0.993 192 T CB 0.015 69.031 68.868 0.247 0.000 0.939 192 T HN 0.437 nan 8.240 nan 0.000 0.449 193 I N 6.118 126.758 120.570 0.116 0.000 2.291 193 I HA 0.310 4.486 4.170 0.011 0.000 0.290 193 I C 0.289 176.444 176.117 0.063 0.000 1.050 193 I CA -0.614 60.752 61.300 0.109 0.000 1.245 193 I CB 0.446 38.448 38.000 0.004 0.000 1.405 193 I HN 0.529 nan 8.210 nan 0.000 0.478 194 H N 5.232 124.319 119.070 0.028 0.000 2.489 194 H HA 0.402 4.965 4.556 0.011 0.000 0.343 194 H C -0.463 174.844 175.328 -0.034 0.000 1.086 194 H CA -0.451 55.586 56.048 -0.019 0.000 1.198 194 H CB 1.953 31.733 29.762 0.031 0.000 1.490 194 H HN 0.458 nan 8.280 nan 0.000 0.504 195 S N 3.598 119.205 115.700 -0.155 0.000 2.563 195 S HA -0.005 4.471 4.470 0.011 0.000 0.284 195 S C -0.258 174.378 174.600 0.058 0.000 1.331 195 S CA -0.252 57.854 58.200 -0.156 0.000 1.047 195 S CB -0.086 62.935 63.200 -0.297 0.000 0.859 195 S HN 0.453 nan 8.310 nan 0.000 0.514 196 Y N 0.736 121.109 120.300 0.121 0.000 2.385 196 Y HA 0.520 5.076 4.550 0.010 0.000 0.346 196 Y C 0.827 176.793 175.900 0.109 0.000 1.270 196 Y CA -0.756 57.412 58.100 0.113 0.000 1.472 196 Y CB -0.396 38.106 38.460 0.071 0.000 1.354 196 Y HN 0.615 nan 8.280 nan 0.000 0.611 197 T N -2.976 111.779 114.554 0.334 0.000 2.804 197 T HA 0.656 5.013 4.350 0.011 0.000 0.290 197 T C 0.877 175.681 174.700 0.174 0.000 1.099 197 T CA -0.628 61.604 62.100 0.219 0.000 1.011 197 T CB 1.240 70.197 68.868 0.148 0.000 1.291 197 T HN 0.962 nan 8.240 nan 0.000 0.523 198 A N 0.698 123.591 122.820 0.121 0.000 2.032 198 A HA -0.049 4.277 4.320 0.011 0.000 0.221 198 A C 2.356 179.973 177.584 0.057 0.000 1.165 198 A CA 2.604 54.691 52.037 0.083 0.000 0.645 198 A CB -1.811 17.228 19.000 0.064 0.000 0.807 198 A HN 1.211 nan 8.150 nan 0.000 0.453 199 T N -2.471 112.114 114.554 0.052 0.000 2.995 199 T HA 0.007 4.363 4.350 0.011 0.000 0.269 199 T C 1.064 175.781 174.700 0.029 0.000 1.091 199 T CA 0.746 62.865 62.100 0.032 0.000 1.128 199 T CB -0.236 68.645 68.868 0.021 0.000 0.891 199 T HN 0.615 nan 8.240 nan 0.000 0.492 200 Q N 0.706 120.530 119.800 0.041 0.000 2.414 200 Q HA 0.382 4.728 4.340 0.011 0.000 0.206 200 Q C -0.318 175.674 176.000 -0.014 0.000 1.058 200 Q CA -0.453 55.362 55.803 0.021 0.000 1.025 200 Q CB 0.535 29.298 28.738 0.041 0.000 1.196 200 Q HN 0.165 nan 8.270 nan 0.000 0.586 201 K N 0.613 120.989 120.400 -0.039 0.000 2.316 201 K HA 0.198 4.525 4.320 0.011 0.000 0.251 201 K C 0.698 177.244 176.600 -0.090 0.000 0.934 201 K CA -0.201 56.056 56.287 -0.050 0.000 0.802 201 K CB 1.771 34.252 32.500 -0.032 0.000 1.171 201 K HN 0.794 nan 8.250 nan 0.000 0.426 202 T N -1.983 112.520 114.554 -0.086 0.000 2.737 202 T HA -0.058 4.299 4.350 0.011 0.000 0.265 202 T C 1.269 175.921 174.700 -0.080 0.000 1.038 202 T CA 0.983 63.021 62.100 -0.104 0.000 1.144 202 T CB -0.340 68.484 68.868 -0.073 0.000 0.866 202 T HN 0.424 nan 8.240 nan 0.000 0.434 203 V N -1.167 118.714 119.914 -0.054 0.000 3.046 203 V HA 0.560 4.686 4.120 0.011 0.000 0.316 203 V C -1.182 174.890 176.094 -0.037 0.000 1.104 203 V CA -1.594 60.681 62.300 -0.042 0.000 1.006 203 V CB 1.484 33.287 31.823 -0.033 0.000 1.058 203 V HN 0.043 nan 8.190 nan 0.000 0.440 204 D N 2.183 122.564 120.400 -0.032 0.000 2.570 204 D HA 0.397 5.043 4.640 0.011 0.000 0.243 204 D C 0.504 176.781 176.300 -0.040 0.000 1.171 204 D CA 1.597 55.577 54.000 -0.033 0.000 0.879 204 D CB 0.753 41.533 40.800 -0.034 0.000 1.143 204 D HN 1.052 nan 8.370 nan 0.000 0.511 205 G N 0.723 109.499 108.800 -0.040 0.000 3.252 205 G HA2 0.548 4.515 3.960 0.011 0.000 0.181 205 G HA3 0.548 4.515 3.960 0.011 0.000 0.181 205 G C -0.907 173.960 174.900 -0.054 0.000 1.187 205 G CA -0.448 44.626 45.100 -0.042 0.000 0.886 205 G HN 0.327 nan 8.290 nan 0.000 0.615 206 V N 0.563 120.450 119.914 -0.045 0.000 2.398 206 V HA 0.665 4.791 4.120 0.011 0.000 0.286 206 V C -0.105 175.974 176.094 -0.025 0.000 1.026 206 V CA -0.395 61.873 62.300 -0.052 0.000 0.868 206 V CB 1.266 33.063 31.823 -0.044 0.000 0.982 206 V HN 0.633 nan 8.190 nan 0.000 0.443 207 S N 3.144 118.832 115.700 -0.020 0.000 2.479 207 S HA 0.232 4.708 4.470 0.011 0.000 0.169 207 S C 0.402 175.070 174.600 0.114 0.000 1.181 207 S CA -0.352 57.873 58.200 0.041 0.000 1.169 207 S CB 1.087 64.319 63.200 0.054 0.000 1.384 207 S HN 0.400 nan 8.310 nan 0.000 0.412 208 V N 3.976 123.955 119.914 0.108 0.000 2.809 208 V HA -0.028 4.099 4.120 0.011 0.000 0.256 208 V C 2.108 178.376 176.094 0.289 0.000 1.080 208 V CA 1.278 63.701 62.300 0.205 0.000 1.102 208 V CB -0.219 31.675 31.823 0.119 0.000 0.705 208 V HN 0.612 nan 8.190 nan 0.000 0.475 209 K N -0.191 120.313 120.400 0.173 0.000 2.379 209 K HA 0.108 4.435 4.320 0.011 0.000 0.194 209 K C 0.189 176.843 176.600 0.090 0.000 1.031 209 K CA 0.402 56.751 56.287 0.103 0.000 1.037 209 K CB 0.334 32.865 32.500 0.052 0.000 0.824 209 K HN 0.389 nan 8.250 nan 0.000 0.516 210 D N -0.724 119.777 120.400 0.169 0.000 2.668 210 D HA 0.065 4.711 4.640 0.011 0.000 0.247 210 D C 0.215 176.665 176.300 0.249 0.000 1.268 210 D CA -0.421 53.657 54.000 0.130 0.000 0.842 210 D CB -0.065 40.773 40.800 0.065 0.000 1.399 210 D HN -0.194 nan 8.370 nan 0.000 0.530 211 W N 1.979 123.271 121.300 -0.012 0.000 2.335 211 W HA -0.066 4.597 4.660 0.005 0.000 0.311 211 W C 2.053 178.569 176.519 -0.006 0.000 1.213 211 W CA 0.734 58.075 57.345 -0.008 0.000 1.274 211 W CB -0.534 28.923 29.460 -0.006 0.000 1.148 211 W HN 0.377 nan 8.180 nan 0.000 0.498 212 R N -0.769 119.870 120.500 0.232 0.000 2.096 212 R HA -0.078 4.268 4.340 0.011 0.000 0.235 212 R C 2.391 178.746 176.300 0.092 0.000 1.127 212 R CA 1.443 57.622 56.100 0.132 0.000 0.968 212 R CB -1.276 29.075 30.300 0.085 0.000 0.861 212 R HN 0.252 nan 8.270 nan 0.000 0.440 213 G N 0.102 108.953 108.800 0.085 0.000 2.559 213 G HA2 -0.142 3.824 3.960 0.011 0.000 0.216 213 G HA3 -0.142 3.824 3.960 0.011 0.000 0.216 213 G C 1.270 176.197 174.900 0.046 0.000 1.126 213 G CA 0.638 45.772 45.100 0.056 0.000 0.778 213 G HN 0.448 nan 8.290 nan 0.000 0.543 214 G N -0.050 108.780 108.800 0.051 0.000 2.712 214 G HA2 0.067 4.033 3.960 0.011 0.000 0.212 214 G HA3 0.067 4.033 3.960 0.011 0.000 0.212 214 G C 0.979 175.879 174.900 0.001 0.000 1.142 214 G CA -0.444 44.666 45.100 0.016 0.000 0.789 214 G HN 0.184 nan 8.290 nan 0.000 0.535 215 R N 0.531 121.041 120.500 0.016 0.000 2.615 215 R HA 0.450 4.796 4.340 0.011 0.000 0.270 215 R C 0.353 176.651 176.300 -0.004 0.000 1.081 215 R CA -0.353 55.752 56.100 0.008 0.000 1.154 215 R CB 0.316 30.632 30.300 0.027 0.000 1.063 215 R HN 0.071 nan 8.270 nan 0.000 0.519 216 A N 1.430 124.241 122.820 -0.015 0.000 2.561 216 A HA 0.212 4.538 4.320 0.011 0.000 0.251 216 A C 1.322 178.880 177.584 -0.043 0.000 1.062 216 A CA 0.698 52.712 52.037 -0.038 0.000 0.761 216 A CB -0.028 18.953 19.000 -0.032 0.000 0.986 216 A HN 0.845 nan 8.150 nan 0.000 0.510 217 A N 3.080 125.839 122.820 -0.103 0.000 1.929 217 A HA 0.239 4.565 4.320 0.011 0.000 0.216 217 A C 1.988 179.513 177.584 -0.099 0.000 1.176 217 A CA 1.726 53.691 52.037 -0.119 0.000 0.628 217 A CB -0.361 18.470 19.000 -0.281 0.000 0.816 217 A HN 1.733 nan 8.150 nan 0.000 0.444 218 A N -1.182 121.530 122.820 -0.181 0.000 2.379 218 A HA 0.472 4.798 4.320 0.011 0.000 0.236 218 A C 1.314 178.922 177.584 0.039 0.000 1.272 218 A CA 0.824 52.836 52.037 -0.042 0.000 0.886 218 A CB -0.102 18.829 19.000 -0.114 0.000 0.962 218 A HN 0.842 nan 8.150 nan 0.000 0.504 219 V N -0.966 118.961 119.914 0.023 0.000 3.398 219 V HA 0.283 4.409 4.120 0.011 0.000 0.298 219 V C -0.516 175.604 176.094 0.043 0.000 1.496 219 V CA -0.020 62.298 62.300 0.031 0.000 1.044 219 V CB -0.097 31.733 31.823 0.012 0.000 0.880 219 V HN 0.477 nan 8.190 nan 0.000 0.443 220 N N 0.317 119.051 118.700 0.058 0.000 2.328 220 N HA 0.542 5.288 4.740 0.011 0.000 0.299 220 N C -1.016 174.552 175.510 0.098 0.000 1.179 220 N CA -0.399 52.692 53.050 0.069 0.000 0.793 220 N CB 2.425 40.950 38.487 0.063 0.000 1.366 220 N HN 0.123 nan 8.380 nan 0.000 0.493 221 I N 1.897 122.528 120.570 0.102 0.000 2.325 221 I HA 0.348 4.524 4.170 0.011 0.000 0.291 221 I C -0.072 176.154 176.117 0.181 0.000 1.019 221 I CA -0.220 61.166 61.300 0.144 0.000 1.302 221 I CB 0.638 38.703 38.000 0.109 0.000 1.401 221 I HN 0.234 nan 8.210 nan 0.000 0.485 222 I N 8.666 129.356 120.570 0.200 0.000 2.420 222 I HA 0.327 4.503 4.170 0.011 0.000 0.282 222 I C -2.396 173.789 176.117 0.113 0.000 1.019 222 I CA -2.029 59.359 61.300 0.146 0.000 1.130 222 I CB 1.461 39.523 38.000 0.104 0.000 1.262 222 I HN 0.235 nan 8.210 nan 0.000 0.454 223 P HA 0.125 nan 4.420 nan 0.000 0.272 223 P C -0.560 176.642 177.300 -0.163 0.000 1.223 223 P CA -0.124 62.849 63.100 -0.211 0.000 0.784 223 P CB 0.977 32.559 31.700 -0.197 0.000 0.923 224 S N 0.395 115.950 115.700 -0.241 0.000 2.537 224 S HA 0.537 5.014 4.470 0.011 0.000 0.270 224 S C -0.568 173.927 174.600 -0.175 0.000 1.142 224 S CA -0.564 57.541 58.200 -0.157 0.000 0.870 224 S CB 0.543 63.674 63.200 -0.116 0.000 1.112 224 S HN 0.507 nan 8.310 nan 0.000 0.466 225 T N 1.111 115.589 114.554 -0.126 0.000 2.802 225 T HA 0.532 4.888 4.350 0.011 0.000 0.305 225 T C 0.258 174.899 174.700 -0.097 0.000 1.053 225 T CA -0.221 61.815 62.100 -0.107 0.000 1.058 225 T CB 1.014 69.833 68.868 -0.082 0.000 0.988 225 T HN 0.808 nan 8.240 nan 0.000 0.539 226 T N -0.726 113.780 114.554 -0.080 0.000 2.982 226 T HA 0.574 4.931 4.350 0.011 0.000 0.321 226 T C 0.956 175.628 174.700 -0.048 0.000 1.229 226 T CA -0.121 61.938 62.100 -0.067 0.000 1.044 226 T CB 1.199 70.026 68.868 -0.068 0.000 1.184 226 T HN 0.889 nan 8.240 nan 0.000 0.477 227 G N 1.241 110.017 108.800 -0.041 0.000 3.042 227 G HA2 0.373 4.340 3.960 0.011 0.000 0.212 227 G HA3 0.373 4.340 3.960 0.011 0.000 0.212 227 G C 1.530 176.416 174.900 -0.024 0.000 1.166 227 G CA 0.719 45.802 45.100 -0.029 0.000 0.767 227 G HN 0.968 nan 8.290 nan 0.000 0.546 228 A N 1.399 124.202 122.820 -0.028 0.000 1.883 228 A HA 0.172 4.498 4.320 0.011 0.000 0.217 228 A C 2.754 180.322 177.584 -0.028 0.000 1.186 228 A CA 2.296 54.316 52.037 -0.028 0.000 0.624 228 A CB -0.699 18.283 19.000 -0.030 0.000 0.822 228 A HN 0.668 nan 8.150 nan 0.000 0.444 229 A N -0.823 121.982 122.820 -0.024 0.000 1.897 229 A HA -0.078 4.249 4.320 0.011 0.000 0.215 229 A C 2.113 179.688 177.584 -0.014 0.000 1.181 229 A CA 1.860 53.884 52.037 -0.021 0.000 0.620 229 A CB -0.385 18.606 19.000 -0.015 0.000 0.821 229 A HN 0.501 nan 8.150 nan 0.000 0.443 230 K N -0.269 120.124 120.400 -0.011 0.000 2.097 230 K HA -0.036 4.290 4.320 0.011 0.000 0.206 230 K C 2.050 178.647 176.600 -0.005 0.000 1.049 230 K CA 1.062 57.345 56.287 -0.006 0.000 0.933 230 K CB -0.273 32.223 32.500 -0.007 0.000 0.717 230 K HN 0.408 nan 8.250 nan 0.000 0.442 231 A N 0.321 123.136 122.820 -0.008 0.000 2.019 231 A HA -0.106 4.221 4.320 0.011 0.000 0.219 231 A C 2.073 179.654 177.584 -0.005 0.000 1.164 231 A CA 1.306 53.340 52.037 -0.005 0.000 0.644 231 A CB -0.462 18.535 19.000 -0.006 0.000 0.805 231 A HN 0.134 nan 8.150 nan 0.000 0.449 232 V N -0.037 119.871 119.914 -0.010 0.000 2.594 232 V HA -0.203 3.924 4.120 0.011 0.000 0.253 232 V C 2.735 178.830 176.094 0.002 0.000 1.069 232 V CA 1.652 63.947 62.300 -0.008 0.000 1.082 232 V CB -1.425 30.387 31.823 -0.018 0.000 0.680 232 V HN 0.619 nan 8.190 nan 0.000 0.469 233 G N -0.403 108.399 108.800 0.003 0.000 2.442 233 G HA2 -0.286 3.681 3.960 0.011 0.000 0.219 233 G HA3 -0.286 3.681 3.960 0.011 0.000 0.219 233 G C 1.559 176.465 174.900 0.011 0.000 1.141 233 G CA 1.066 46.171 45.100 0.009 0.000 0.763 233 G HN 0.479 nan 8.290 nan 0.000 0.554 234 M N -0.143 119.462 119.600 0.007 0.000 2.419 234 M HA 0.074 4.560 4.480 0.011 0.000 0.264 234 M C 2.198 178.502 176.300 0.006 0.000 1.082 234 M CA 0.504 55.808 55.300 0.007 0.000 1.119 234 M CB 0.383 32.986 32.600 0.005 0.000 1.398 234 M HN 0.126 nan 8.290 nan 0.000 0.453 235 V N -0.441 119.476 119.914 0.005 0.000 3.125 235 V HA 0.100 4.227 4.120 0.011 0.000 0.249 235 V C 0.976 177.080 176.094 0.016 0.000 1.113 235 V CA 0.845 63.146 62.300 0.002 0.000 1.106 235 V CB 0.361 32.179 31.823 -0.008 0.000 0.768 235 V HN 0.320 nan 8.190 nan 0.000 0.468 236 I N 0.578 121.163 120.570 0.026 0.000 2.796 236 I HA 0.248 4.424 4.170 0.011 0.000 0.279 236 I C -2.059 174.077 176.117 0.033 0.000 1.289 236 I CA -1.413 59.914 61.300 0.045 0.000 1.021 236 I CB 1.842 39.879 38.000 0.062 0.000 1.414 236 I HN 0.053 nan 8.210 nan 0.000 0.562 237 P HA -0.243 nan 4.420 nan 0.000 0.217 237 P C 1.759 179.073 177.300 0.024 0.000 1.148 237 P CA 1.588 64.703 63.100 0.024 0.000 0.834 237 P CB 0.160 31.874 31.700 0.024 0.000 0.783 238 S N -1.492 114.224 115.700 0.027 0.000 2.442 238 S HA -0.148 4.329 4.470 0.011 0.000 0.236 238 S C 1.747 176.363 174.600 0.028 0.000 1.007 238 S CA 1.780 59.996 58.200 0.026 0.000 0.965 238 S CB -1.894 61.322 63.200 0.026 0.000 0.773 238 S HN 0.324 nan 8.310 nan 0.000 0.504 239 T N -1.996 112.573 114.554 0.026 0.000 3.129 239 T HA 0.188 4.545 4.350 0.011 0.000 0.251 239 T C 0.535 175.249 174.700 0.022 0.000 1.117 239 T CA -0.139 61.976 62.100 0.025 0.000 1.034 239 T CB -0.386 68.492 68.868 0.016 0.000 0.968 239 T HN 0.346 nan 8.240 nan 0.000 0.526 240 Q N 1.649 121.461 119.800 0.021 0.000 2.269 240 Q HA 0.378 4.724 4.340 0.011 0.000 0.300 240 Q C 1.431 177.442 176.000 0.020 0.000 1.070 240 Q CA 1.312 57.126 55.803 0.018 0.000 0.957 240 Q CB -0.422 28.326 28.738 0.017 0.000 1.131 240 Q HN 0.604 nan 8.270 nan 0.000 0.377 241 G N 3.980 112.790 108.800 0.017 0.000 2.184 241 G HA2 -0.340 3.626 3.960 0.011 0.000 0.264 241 G HA3 -0.340 3.626 3.960 0.011 0.000 0.264 241 G C 0.557 175.472 174.900 0.025 0.000 0.975 241 G CA 0.620 45.731 45.100 0.019 0.000 0.642 241 G HN 0.642 nan 8.290 nan 0.000 0.536 242 K N -0.797 119.621 120.400 0.029 0.000 2.353 242 K HA 0.483 4.809 4.320 0.011 0.000 0.195 242 K C 0.530 177.156 176.600 0.043 0.000 1.031 242 K CA 0.193 56.505 56.287 0.041 0.000 1.079 242 K CB 0.619 33.149 32.500 0.049 0.000 0.857 242 K HN 0.374 nan 8.250 nan 0.000 0.535 243 L N 0.098 121.339 121.223 0.029 0.000 2.408 243 L HA 0.413 4.759 4.340 0.011 0.000 0.268 243 L C -0.355 176.524 176.870 0.015 0.000 0.986 243 L CA -0.598 54.257 54.840 0.025 0.000 0.820 243 L CB 2.313 44.379 42.059 0.011 0.000 1.303 243 L HN -0.165 nan 8.230 nan 0.000 0.411 244 T N 0.714 115.278 114.554 0.016 0.000 2.681 244 T HA 0.917 5.273 4.350 0.011 0.000 0.296 244 T C -0.833 173.870 174.700 0.004 0.000 1.157 244 T CA 0.066 62.168 62.100 0.004 0.000 1.025 244 T CB 2.160 71.028 68.868 0.001 0.000 1.441 244 T HN 0.899 nan 8.240 nan 0.000 0.504 245 G N 0.417 109.211 108.800 -0.009 0.000 2.428 245 G HA2 0.574 4.541 3.960 0.011 0.000 0.304 245 G HA3 0.574 4.541 3.960 0.011 0.000 0.304 245 G C -1.543 173.332 174.900 -0.041 0.000 1.303 245 G CA -0.152 44.942 45.100 -0.011 0.000 0.825 245 G HN 1.026 nan 8.290 nan 0.000 0.484 246 M N -1.442 118.123 119.600 -0.058 0.000 2.755 246 M HA 0.871 5.357 4.480 0.011 0.000 0.273 246 M C -1.117 175.098 176.300 -0.140 0.000 1.278 246 M CA -0.916 54.303 55.300 -0.136 0.000 0.819 246 M CB 1.897 34.362 32.600 -0.224 0.000 1.694 246 M HN 0.853 nan 8.290 nan 0.000 0.460 247 S N -0.041 115.519 115.700 -0.232 0.000 2.536 247 S HA 0.832 5.308 4.470 0.011 0.000 0.298 247 S C -1.900 172.503 174.600 -0.328 0.000 1.083 247 S CA -0.553 57.560 58.200 -0.146 0.000 0.995 247 S CB 1.035 64.169 63.200 -0.109 0.000 1.058 247 S HN 0.520 nan 8.310 nan 0.000 0.488 248 F N 3.033 123.010 119.950 0.045 0.000 2.427 248 F HA 0.503 5.035 4.527 0.007 0.000 0.348 248 F C 0.677 176.522 175.800 0.074 0.000 1.125 248 F CA -0.741 57.287 58.000 0.047 0.000 0.989 248 F CB 1.413 40.435 39.000 0.036 0.000 1.165 248 F HN 0.367 nan 8.300 nan 0.000 0.442 249 R N 2.942 123.573 120.500 0.218 0.000 2.234 249 R HA 0.604 4.950 4.340 0.011 0.000 0.324 249 R C -0.656 175.771 176.300 0.211 0.000 1.054 249 R CA -0.578 55.642 56.100 0.200 0.000 0.912 249 R CB 1.122 31.512 30.300 0.150 0.000 1.030 249 R HN 0.531 nan 8.270 nan 0.000 0.455 250 V N 0.636 120.666 119.914 0.193 0.000 3.074 250 V HA 0.555 4.681 4.120 0.011 0.000 0.314 250 V C -2.557 173.655 176.094 0.198 0.000 1.117 250 V CA -2.972 59.427 62.300 0.165 0.000 1.014 250 V CB 2.248 34.135 31.823 0.106 0.000 1.057 250 V HN 0.534 nan 8.190 nan 0.000 0.438 251 P HA 0.235 nan 4.420 nan 0.000 0.231 251 P C -0.289 177.097 177.300 0.144 0.000 1.756 251 P CA 0.402 63.704 63.100 0.336 0.000 0.990 251 P CB -0.722 31.116 31.700 0.232 0.000 1.973 252 T N -2.581 111.877 114.554 -0.160 0.000 2.876 252 T HA 0.454 4.810 4.350 0.011 0.000 0.289 252 T C -2.342 171.862 174.700 -0.826 0.000 1.014 252 T CA -2.478 59.438 62.100 -0.307 0.000 0.986 252 T CB 2.481 71.254 68.868 -0.158 0.000 1.021 252 T HN -0.147 nan 8.240 nan 0.000 0.458 253 P HA 0.239 nan 4.420 nan 0.000 0.240 253 P C -0.328 176.781 177.300 -0.318 0.000 1.190 253 P CA 0.675 63.418 63.100 -0.595 0.000 0.781 253 P CB 0.184 31.798 31.700 -0.143 0.000 0.931 254 D N -1.823 118.421 120.400 -0.260 0.000 2.648 254 D HA 0.354 5.000 4.640 0.011 0.000 0.244 254 D C -1.538 174.663 176.300 -0.163 0.000 1.244 254 D CA -0.383 53.515 54.000 -0.171 0.000 0.772 254 D CB 1.457 42.193 40.800 -0.107 0.000 1.379 254 D HN -0.266 nan 8.370 nan 0.000 0.428 255 V N 0.662 120.475 119.914 -0.169 0.000 3.345 255 V HA 0.038 4.165 4.120 0.011 0.000 0.481 255 V C -0.504 175.425 176.094 -0.276 0.000 0.682 255 V CA 0.323 62.526 62.300 -0.163 0.000 2.024 255 V CB -0.997 30.822 31.823 -0.007 0.000 2.475 255 V HN 0.642 nan 8.190 nan 0.000 0.501 256 S N 2.337 117.720 115.700 -0.528 0.000 2.667 256 S HA 0.918 5.395 4.470 0.011 0.000 0.292 256 S C -0.657 173.637 174.600 -0.509 0.000 1.126 256 S CA -0.305 57.489 58.200 -0.677 0.000 0.881 256 S CB 2.594 65.033 63.200 -1.269 0.000 1.132 256 S HN 1.569 nan 8.310 nan 0.000 0.492 257 V N 1.616 121.322 119.914 -0.348 0.000 2.733 257 V HA 0.601 4.728 4.120 0.011 0.000 0.306 257 V C -1.256 174.771 176.094 -0.112 0.000 1.084 257 V CA -0.474 61.582 62.300 -0.408 0.000 0.905 257 V CB 1.873 33.022 31.823 -1.124 0.000 1.010 257 V HN 0.680 nan 8.190 nan 0.000 0.424 258 V N 5.167 125.054 119.914 -0.046 0.000 2.465 258 V HA 0.452 4.578 4.120 0.011 0.000 0.279 258 V C -0.382 175.655 176.094 -0.095 0.000 1.045 258 V CA -0.187 62.099 62.300 -0.025 0.000 0.938 258 V CB 1.722 33.528 31.823 -0.029 0.000 0.986 258 V HN 0.957 nan 8.190 nan 0.000 0.467 259 D N 4.585 124.956 120.400 -0.049 0.000 2.438 259 D HA 0.307 4.953 4.640 0.011 0.000 0.257 259 D C -0.868 175.431 176.300 -0.002 0.000 1.148 259 D CA -0.418 53.558 54.000 -0.039 0.000 0.902 259 D CB 1.150 41.930 40.800 -0.033 0.000 1.062 259 D HN 0.321 nan 8.370 nan 0.000 0.518 260 L N 3.182 124.407 121.223 0.002 0.000 2.276 260 L HA 0.554 4.901 4.340 0.011 0.000 0.286 260 L C -0.581 176.329 176.870 0.067 0.000 1.061 260 L CA 0.141 54.994 54.840 0.023 0.000 0.807 260 L CB 1.439 43.490 42.059 -0.014 0.000 1.177 260 L HN 0.225 nan 8.230 nan 0.000 0.429 261 T N 6.587 121.168 114.554 0.045 0.000 2.807 261 T HA 0.696 5.052 4.350 0.011 0.000 0.279 261 T C -0.848 173.877 174.700 0.042 0.000 0.993 261 T CA -0.112 61.957 62.100 -0.051 0.000 0.970 261 T CB 0.746 69.509 68.868 -0.174 0.000 0.950 261 T HN 0.476 nan 8.240 nan 0.000 0.441 262 F N -0.484 119.325 119.950 -0.235 0.000 2.668 262 F HA 0.744 5.277 4.527 0.010 0.000 0.309 262 F C -1.030 174.739 175.800 -0.051 0.000 1.117 262 F CA -1.016 56.926 58.000 -0.096 0.000 0.951 262 F CB 0.959 39.942 39.000 -0.028 0.000 1.323 262 F HN 0.308 nan 8.300 nan 0.000 0.451 263 T N 2.747 117.283 114.554 -0.030 0.000 2.758 263 T HA 0.731 5.087 4.350 0.011 0.000 0.285 263 T C 0.107 174.870 174.700 0.105 0.000 0.981 263 T CA -0.165 61.900 62.100 -0.058 0.000 0.965 263 T CB 1.003 69.932 68.868 0.101 0.000 0.927 263 T HN 0.944 nan 8.240 nan 0.000 0.448 264 A N 2.364 125.204 122.820 0.033 0.000 2.366 264 A HA 0.651 4.978 4.320 0.011 0.000 0.249 264 A C 1.470 179.190 177.584 0.228 0.000 1.084 264 A CA -0.090 52.135 52.037 0.315 0.000 0.794 264 A CB 0.007 19.232 19.000 0.376 0.000 1.034 264 A HN 0.985 nan 8.150 nan 0.000 0.491 265 A N 0.653 123.611 122.820 0.229 0.000 2.218 265 A HA 0.337 4.664 4.320 0.011 0.000 0.209 265 A C 0.973 178.625 177.584 0.113 0.000 1.168 265 A CA 0.914 53.038 52.037 0.146 0.000 0.804 265 A CB -0.177 18.897 19.000 0.123 0.000 0.834 265 A HN 0.906 nan 8.150 nan 0.000 0.482 266 R N -1.369 119.213 120.500 0.137 0.000 2.817 266 R HA 0.545 4.891 4.340 0.011 0.000 0.268 266 R C -1.934 174.447 176.300 0.136 0.000 1.027 266 R CA -0.930 55.229 56.100 0.099 0.000 0.928 266 R CB 0.259 30.589 30.300 0.050 0.000 1.228 266 R HN -0.123 nan 8.270 nan 0.000 0.469 267 D N 0.632 121.094 120.400 0.104 0.000 2.458 267 D HA 0.223 4.869 4.640 0.011 0.000 0.243 267 D C -0.306 176.088 176.300 0.156 0.000 1.146 267 D CA 0.933 55.009 54.000 0.126 0.000 0.877 267 D CB 1.387 42.236 40.800 0.081 0.000 1.176 267 D HN 0.555 nan 8.370 nan 0.000 0.461 268 T N -0.210 114.488 114.554 0.241 0.000 2.606 268 T HA 0.682 5.038 4.350 0.011 0.000 0.289 268 T C -1.443 173.414 174.700 0.262 0.000 1.113 268 T CA -0.299 61.943 62.100 0.238 0.000 1.106 268 T CB 0.670 69.735 68.868 0.328 0.000 1.611 268 T HN 0.383 nan 8.240 nan 0.000 0.471 269 S N -0.285 115.487 115.700 0.120 0.000 2.565 269 S HA 0.512 4.988 4.470 0.011 0.000 0.269 269 S C 0.481 174.942 174.600 -0.232 0.000 1.153 269 S CA -0.537 57.734 58.200 0.118 0.000 0.835 269 S CB 1.040 64.314 63.200 0.123 0.000 1.122 269 S HN 0.628 nan 8.310 nan 0.000 0.462 270 I N 1.534 122.037 120.570 -0.112 0.000 2.361 270 I HA -0.096 4.080 4.170 0.011 0.000 0.251 270 I C 2.320 178.378 176.117 -0.099 0.000 1.133 270 I CA 1.834 63.016 61.300 -0.197 0.000 1.413 270 I CB -0.612 37.438 38.000 0.084 0.000 1.073 270 I HN 0.812 nan 8.210 nan 0.000 0.424 271 Q N 0.066 119.858 119.800 -0.013 0.000 2.084 271 Q HA -0.238 4.108 4.340 0.011 0.000 0.202 271 Q C 2.244 178.242 176.000 -0.004 0.000 0.978 271 Q CA 1.988 57.796 55.803 0.008 0.000 0.844 271 Q CB -0.381 28.378 28.738 0.035 0.000 0.898 271 Q HN 0.604 nan 8.270 nan 0.000 0.426 272 E N 0.106 120.312 120.200 0.010 0.000 2.072 272 E HA -0.170 4.187 4.350 0.011 0.000 0.191 272 E C 1.798 178.426 176.600 0.047 0.000 0.985 272 E CA 0.853 57.304 56.400 0.085 0.000 0.801 272 E CB -0.045 29.766 29.700 0.186 0.000 0.750 272 E HN 0.357 nan 8.360 nan 0.000 0.452 273 I N 1.062 121.512 120.570 -0.200 0.000 2.179 273 I HA -0.261 3.915 4.170 0.011 0.000 0.242 273 I C 2.326 178.225 176.117 -0.363 0.000 1.088 273 I CA 1.632 62.605 61.300 -0.545 0.000 1.357 273 I CB -0.320 37.274 38.000 -0.677 0.000 1.051 273 I HN 0.191 nan 8.210 nan 0.000 0.409 274 D N 0.916 121.195 120.400 -0.202 0.000 2.116 274 D HA -0.234 4.412 4.640 0.011 0.000 0.193 274 D C 2.146 178.388 176.300 -0.097 0.000 0.998 274 D CA 1.699 55.655 54.000 -0.072 0.000 0.836 274 D CB 0.063 40.905 40.800 0.070 0.000 0.951 274 D HN 0.334 nan 8.370 nan 0.000 0.449 275 A N 0.227 123.006 122.820 -0.068 0.000 1.930 275 A HA 0.097 4.423 4.320 0.011 0.000 0.217 275 A C 2.357 179.904 177.584 -0.062 0.000 1.175 275 A CA 1.922 53.927 52.037 -0.053 0.000 0.627 275 A CB -0.998 18.000 19.000 -0.003 0.000 0.815 275 A HN 0.352 nan 8.150 nan 0.000 0.443 276 A N -0.145 122.653 122.820 -0.037 0.000 1.898 276 A HA -0.014 4.313 4.320 0.011 0.000 0.216 276 A C 2.154 179.669 177.584 -0.115 0.000 1.181 276 A CA 1.434 53.472 52.037 0.002 0.000 0.620 276 A CB -0.605 18.494 19.000 0.165 0.000 0.819 276 A HN 0.463 nan 8.150 nan 0.000 0.442 277 L N -0.636 120.431 121.223 -0.260 0.000 2.046 277 L HA -0.225 4.122 4.340 0.011 0.000 0.208 277 L C 2.595 179.335 176.870 -0.216 0.000 1.077 277 L CA 1.817 56.458 54.840 -0.332 0.000 0.747 277 L CB -0.469 41.161 42.059 -0.715 0.000 0.896 277 L HN 0.346 nan 8.230 nan 0.000 0.432 278 K N -0.562 119.682 120.400 -0.260 0.000 2.057 278 K HA -0.149 4.178 4.320 0.011 0.000 0.207 278 K C 2.357 178.874 176.600 -0.138 0.000 1.049 278 K CA 1.052 57.108 56.287 -0.384 0.000 0.931 278 K CB -0.129 32.011 32.500 -0.599 0.000 0.714 278 K HN 0.166 nan 8.250 nan 0.000 0.440 279 R N 0.434 120.873 120.500 -0.101 0.000 2.075 279 R HA -0.042 4.304 4.340 0.011 0.000 0.232 279 R C 2.343 178.592 176.300 -0.084 0.000 1.126 279 R CA 1.319 57.396 56.100 -0.039 0.000 0.963 279 R CB -0.560 29.742 30.300 0.004 0.000 0.858 279 R HN 0.215 nan 8.270 nan 0.000 0.435 280 A N 1.111 123.823 122.820 -0.181 0.000 1.908 280 A HA -0.204 4.122 4.320 0.011 0.000 0.218 280 A C 2.272 179.638 177.584 -0.365 0.000 1.181 280 A CA 2.250 53.986 52.037 -0.501 0.000 0.627 280 A CB -0.614 18.065 19.000 -0.535 0.000 0.818 280 A HN 0.488 nan 8.150 nan 0.000 0.445 281 S N -0.471 115.148 115.700 -0.135 0.000 2.447 281 S HA -0.091 4.385 4.470 0.011 0.000 0.233 281 S C 1.636 176.257 174.600 0.034 0.000 1.006 281 S CA 1.402 59.602 58.200 -0.001 0.000 0.957 281 S CB -0.274 63.036 63.200 0.185 0.000 0.773 281 S HN 0.614 nan 8.310 nan 0.000 0.507 282 K N 0.883 121.305 120.400 0.037 0.000 2.400 282 K HA 0.097 4.424 4.320 0.011 0.000 0.194 282 K C 1.667 178.284 176.600 0.030 0.000 1.033 282 K CA 1.107 57.428 56.287 0.057 0.000 1.021 282 K CB 0.254 32.804 32.500 0.083 0.000 0.808 282 K HN 0.737 nan 8.250 nan 0.000 0.505 283 T N -2.133 112.414 114.554 -0.011 0.000 2.206 283 T HA -0.033 4.323 4.350 0.011 0.000 0.168 283 T C 1.563 176.294 174.700 0.051 0.000 0.753 283 T CA -0.274 61.851 62.100 0.041 0.000 1.041 283 T CB -0.826 68.108 68.868 0.109 0.000 2.919 283 T HN 0.163 nan 8.240 nan 0.000 0.392 284 Y N 0.932 121.272 120.300 0.067 0.000 2.571 284 Y HA 0.433 4.989 4.550 0.010 0.000 0.294 284 Y C 1.755 177.712 175.900 0.096 0.000 1.141 284 Y CA 0.164 58.313 58.100 0.082 0.000 1.308 284 Y CB -0.537 37.974 38.460 0.086 0.000 1.002 284 Y HN 0.069 nan 8.280 nan 0.000 0.551 285 M N 1.001 120.470 119.600 -0.218 0.000 2.404 285 M HA 0.189 4.676 4.480 0.011 0.000 0.271 285 M C 0.142 176.419 176.300 -0.038 0.000 1.128 285 M CA -0.308 54.931 55.300 -0.102 0.000 0.982 285 M CB -0.349 32.132 32.600 -0.199 0.000 1.445 285 M HN 0.134 nan 8.290 nan 0.000 0.495 286 K N 0.779 121.171 120.400 -0.013 0.000 2.484 286 K HA 0.220 4.546 4.320 0.011 0.000 0.280 286 K C 1.226 177.832 176.600 0.011 0.000 1.013 286 K CA 1.303 57.596 56.287 0.009 0.000 1.029 286 K CB 0.305 32.819 32.500 0.023 0.000 0.902 286 K HN 0.517 nan 8.250 nan 0.000 0.481 287 G N 3.649 112.454 108.800 0.009 0.000 2.234 287 G HA2 -0.242 3.724 3.960 0.011 0.000 0.260 287 G HA3 -0.242 3.724 3.960 0.011 0.000 0.260 287 G C 0.568 175.466 174.900 -0.004 0.000 0.987 287 G CA 0.316 45.416 45.100 -0.001 0.000 0.625 287 G HN 0.536 nan 8.290 nan 0.000 0.532 288 I N -0.664 119.907 120.570 0.001 0.000 3.132 288 I HA 0.417 4.593 4.170 0.011 0.000 0.255 288 I C 0.990 177.123 176.117 0.026 0.000 1.118 288 I CA 0.328 61.629 61.300 0.000 0.000 1.463 288 I CB -0.734 37.258 38.000 -0.013 0.000 1.356 288 I HN 0.246 nan 8.210 nan 0.000 0.463 289 L N 1.543 122.782 121.223 0.026 0.000 2.287 289 L HA 0.743 5.089 4.340 0.011 0.000 0.287 289 L C -0.003 176.925 176.870 0.096 0.000 1.022 289 L CA 0.022 54.895 54.840 0.056 0.000 0.814 289 L CB 1.081 43.150 42.059 0.017 0.000 1.217 289 L HN 0.137 nan 8.230 nan 0.000 0.420 290 G N 3.386 112.274 108.800 0.148 0.000 2.735 290 G HA2 0.616 4.582 3.960 0.011 0.000 0.301 290 G HA3 0.616 4.582 3.960 0.011 0.000 0.301 290 G C -1.795 173.292 174.900 0.313 0.000 1.279 290 G CA -0.382 44.820 45.100 0.169 0.000 1.019 290 G HN 0.764 nan 8.290 nan 0.000 0.497 291 Y N -2.319 118.068 120.300 0.145 0.000 2.625 291 Y HA 0.808 5.364 4.550 0.010 0.000 0.338 291 Y C -0.594 175.364 175.900 0.097 0.000 1.123 291 Y CA -1.274 56.926 58.100 0.167 0.000 1.046 291 Y CB 1.711 40.312 38.460 0.234 0.000 1.299 291 Y HN 0.695 nan 8.280 nan 0.000 0.464 292 T N 0.876 115.516 114.554 0.143 0.000 2.907 292 T HA 0.425 4.782 4.350 0.011 0.000 0.292 292 T C -1.032 173.745 174.700 0.128 0.000 1.043 292 T CA -0.342 61.768 62.100 0.018 0.000 1.003 292 T CB 1.014 69.903 68.868 0.035 0.000 1.084 292 T HN 0.872 nan 8.240 nan 0.000 0.483 293 D N 1.432 121.877 120.400 0.075 0.000 2.599 293 D HA 0.259 4.905 4.640 0.011 0.000 0.249 293 D C 0.226 176.537 176.300 0.019 0.000 1.313 293 D CA -0.336 53.710 54.000 0.077 0.000 0.815 293 D CB 0.277 41.158 40.800 0.135 0.000 1.077 293 D HN 0.551 nan 8.370 nan 0.000 0.492 294 E N 0.319 120.508 120.200 -0.019 0.000 2.239 294 E HA 0.258 4.615 4.350 0.011 0.000 0.261 294 E C -0.122 176.457 176.600 -0.036 0.000 1.016 294 E CA -0.841 55.531 56.400 -0.048 0.000 0.882 294 E CB 1.029 30.668 29.700 -0.103 0.000 1.190 294 E HN -0.009 nan 8.360 nan 0.000 0.415 295 E N 1.742 121.914 120.200 -0.045 0.000 2.148 295 E HA 0.141 4.497 4.350 0.011 0.000 0.308 295 E C -0.419 176.143 176.600 -0.063 0.000 1.278 295 E CA 0.085 56.470 56.400 -0.025 0.000 1.368 295 E CB -0.466 29.221 29.700 -0.021 0.000 1.229 295 E HN 0.285 nan 8.360 nan 0.000 0.494 296 L N 0.964 122.138 121.223 -0.081 0.000 2.379 296 L HA 0.460 4.806 4.340 0.011 0.000 0.269 296 L C 0.647 177.426 176.870 -0.151 0.000 1.084 296 L CA -1.008 53.701 54.840 -0.219 0.000 0.802 296 L CB 1.204 42.969 42.059 -0.489 0.000 1.175 296 L HN 0.031 nan 8.230 nan 0.000 0.448 297 V N -1.892 117.876 119.914 -0.243 0.000 3.158 297 V HA 0.428 4.555 4.120 0.011 0.000 0.315 297 V C 0.956 176.862 176.094 -0.315 0.000 1.148 297 V CA -0.029 62.168 62.300 -0.172 0.000 1.042 297 V CB 1.394 33.185 31.823 -0.055 0.000 1.101 297 V HN 0.895 nan 8.190 nan 0.000 0.448 298 S N 0.773 116.370 115.700 -0.171 0.000 2.374 298 S HA -0.198 4.279 4.470 0.011 0.000 0.227 298 S C 1.964 176.529 174.600 -0.057 0.000 1.037 298 S CA 1.774 59.932 58.200 -0.070 0.000 1.024 298 S CB -1.144 62.159 63.200 0.172 0.000 0.861 298 S HN 1.779 nan 8.310 nan 0.000 0.456 299 A N 2.332 125.089 122.820 -0.105 0.000 2.024 299 A HA -0.141 4.185 4.320 0.011 0.000 0.220 299 A C 1.800 179.257 177.584 -0.211 0.000 1.164 299 A CA 1.696 53.652 52.037 -0.136 0.000 0.643 299 A CB -0.778 18.146 19.000 -0.127 0.000 0.806 299 A HN 0.577 nan 8.150 nan 0.000 0.451 300 D N -1.226 118.974 120.400 -0.333 0.000 2.348 300 D HA -0.018 4.628 4.640 0.011 0.000 0.216 300 D C 0.707 176.595 176.300 -0.687 0.000 0.970 300 D CA 0.730 54.411 54.000 -0.532 0.000 0.889 300 D CB -0.230 40.160 40.800 -0.683 0.000 0.912 300 D HN 0.596 nan 8.370 nan 0.000 0.524 301 F N 0.440 120.204 119.950 -0.311 0.000 2.727 301 F HA 0.255 4.788 4.527 0.011 0.000 0.302 301 F C 1.103 176.806 175.800 -0.162 0.000 1.097 301 F CA -0.453 57.409 58.000 -0.231 0.000 1.330 301 F CB 0.056 38.921 39.000 -0.226 0.000 1.084 301 F HN -0.249 nan 8.300 nan 0.000 0.578 302 I N 1.789 122.315 120.570 -0.074 0.000 2.752 302 I HA -0.153 4.024 4.170 0.011 0.000 0.289 302 I C 0.500 176.481 176.117 -0.227 0.000 1.197 302 I CA 0.916 62.140 61.300 -0.126 0.000 1.432 302 I CB -0.223 37.660 38.000 -0.197 0.000 1.359 302 I HN 0.447 nan 8.210 nan 0.000 0.571 303 N N 2.034 120.538 118.700 -0.327 0.000 2.878 303 N HA -0.198 4.548 4.740 0.011 0.000 0.247 303 N C -0.256 174.939 175.510 -0.525 0.000 1.021 303 N CA 0.386 52.879 53.050 -0.928 0.000 0.873 303 N CB -0.824 37.129 38.487 -0.890 0.000 1.128 303 N HN 0.680 nan 8.380 nan 0.000 0.571 304 D N 1.305 121.635 120.400 -0.117 0.000 2.348 304 D HA 0.059 4.706 4.640 0.011 0.000 0.253 304 D C 0.793 177.226 176.300 0.222 0.000 1.161 304 D CA -0.080 53.948 54.000 0.047 0.000 0.876 304 D CB 0.411 41.293 40.800 0.137 0.000 1.160 304 D HN 0.445 nan 8.370 nan 0.000 0.459 305 N N 2.890 121.680 118.700 0.150 0.000 2.398 305 N HA -0.041 4.705 4.740 0.011 0.000 0.188 305 N C 0.166 175.690 175.510 0.023 0.000 1.122 305 N CA -0.429 52.639 53.050 0.031 0.000 0.866 305 N CB 0.505 38.729 38.487 -0.439 0.000 0.970 305 N HN 0.037 nan 8.380 nan 0.000 0.462 306 R N 0.685 121.236 120.500 0.085 0.000 2.641 306 R HA 0.195 4.541 4.340 0.011 0.000 0.269 306 R C 1.123 177.499 176.300 0.126 0.000 1.074 306 R CA -0.096 56.055 56.100 0.086 0.000 1.133 306 R CB 0.707 31.066 30.300 0.098 0.000 1.029 306 R HN -0.005 nan 8.270 nan 0.000 0.488 307 S N -0.549 115.205 115.700 0.089 0.000 2.428 307 S HA -0.017 4.459 4.470 0.011 0.000 0.230 307 S C 0.339 174.997 174.600 0.097 0.000 1.014 307 S CA 0.847 59.102 58.200 0.092 0.000 0.957 307 S CB 0.117 63.335 63.200 0.031 0.000 0.784 307 S HN 0.522 nan 8.310 nan 0.000 0.499 308 S N 0.032 115.797 115.700 0.108 0.000 2.592 308 S HA 0.564 5.041 4.470 0.011 0.000 0.275 308 S C -1.804 172.899 174.600 0.171 0.000 1.169 308 S CA -0.701 57.566 58.200 0.112 0.000 0.958 308 S CB 0.485 63.710 63.200 0.042 0.000 1.095 308 S HN 0.097 nan 8.310 nan 0.000 0.471 309 I N 5.659 126.362 120.570 0.222 0.000 2.464 309 I HA 0.315 4.492 4.170 0.011 0.000 0.277 309 I C -0.510 175.812 176.117 0.341 0.000 1.040 309 I CA -0.534 60.938 61.300 0.286 0.000 1.153 309 I CB 0.899 39.109 38.000 0.351 0.000 1.274 309 I HN 0.681 nan 8.210 nan 0.000 0.469 310 Y N 5.594 126.023 120.300 0.215 0.000 2.620 310 Y HA 0.123 4.679 4.550 0.010 0.000 0.330 310 Y C 0.291 176.358 175.900 0.277 0.000 1.186 310 Y CA -0.178 58.033 58.100 0.186 0.000 1.467 310 Y CB 0.413 38.948 38.460 0.125 0.000 1.262 310 Y HN 0.529 nan 8.280 nan 0.000 0.550 311 D N 4.538 124.817 120.400 -0.200 0.000 2.456 311 D HA 0.063 4.709 4.640 0.011 0.000 0.219 311 D C 0.715 176.665 176.300 -0.584 0.000 1.126 311 D CA 0.212 54.124 54.000 -0.146 0.000 0.890 311 D CB 1.344 42.275 40.800 0.217 0.000 1.025 311 D HN 0.772 nan 8.370 nan 0.000 0.511 312 S N 3.809 119.138 115.700 -0.618 0.000 2.355 312 S HA -0.113 4.364 4.470 0.011 0.000 0.222 312 S C 1.732 176.243 174.600 -0.148 0.000 1.031 312 S CA 0.917 58.816 58.200 -0.502 0.000 0.993 312 S CB 0.142 63.231 63.200 -0.186 0.000 0.859 312 S HN 0.364 nan 8.310 nan 0.000 0.453 313 K N 1.450 121.815 120.400 -0.057 0.000 2.025 313 K HA 0.080 4.407 4.320 0.011 0.000 0.207 313 K C 2.409 179.023 176.600 0.023 0.000 1.049 313 K CA 1.234 57.524 56.287 0.006 0.000 0.933 313 K CB -1.077 31.440 32.500 0.027 0.000 0.714 313 K HN 0.440 nan 8.250 nan 0.000 0.438 314 A N 1.058 123.899 122.820 0.035 0.000 1.908 314 A HA -0.166 4.160 4.320 0.011 0.000 0.218 314 A C 2.366 179.977 177.584 0.044 0.000 1.181 314 A CA 2.377 54.445 52.037 0.053 0.000 0.627 314 A CB -0.961 18.087 19.000 0.081 0.000 0.818 314 A HN 0.339 nan 8.150 nan 0.000 0.445 315 T N 0.161 114.736 114.554 0.034 0.000 2.770 315 T HA 0.006 4.362 4.350 0.011 0.000 0.263 315 T C 1.807 176.569 174.700 0.103 0.000 1.039 315 T CA 1.312 63.474 62.100 0.102 0.000 1.142 315 T CB -0.321 68.688 68.868 0.236 0.000 0.868 315 T HN 0.344 nan 8.240 nan 0.000 0.435 316 L N 0.714 121.984 121.223 0.079 0.000 2.141 316 L HA -0.069 4.277 4.340 0.011 0.000 0.209 316 L C 2.658 179.569 176.870 0.068 0.000 1.094 316 L CA 1.239 56.126 54.840 0.077 0.000 0.763 316 L CB -0.443 41.652 42.059 0.061 0.000 0.908 316 L HN 0.306 nan 8.230 nan 0.000 0.437 317 Q N -0.591 119.243 119.800 0.057 0.000 2.389 317 Q HA 0.015 4.361 4.340 0.011 0.000 0.204 317 Q C 0.578 176.610 176.000 0.053 0.000 0.944 317 Q CA 0.486 56.319 55.803 0.051 0.000 0.908 317 Q CB 0.329 29.092 28.738 0.043 0.000 1.002 317 Q HN 0.442 nan 8.270 nan 0.000 0.493 318 N N 0.455 119.191 118.700 0.061 0.000 2.351 318 N HA 0.166 4.912 4.740 0.011 0.000 0.254 318 N C -0.818 174.733 175.510 0.069 0.000 1.241 318 N CA 0.034 53.117 53.050 0.056 0.000 0.883 318 N CB 0.630 39.145 38.487 0.046 0.000 1.202 318 N HN 0.156 nan 8.380 nan 0.000 0.512 319 N N 0.386 119.138 118.700 0.087 0.000 2.471 319 N HA 0.421 5.167 4.740 0.011 0.000 0.288 319 N C -0.349 175.213 175.510 0.086 0.000 1.220 319 N CA -0.523 52.591 53.050 0.106 0.000 0.893 319 N CB 2.064 40.660 38.487 0.182 0.000 1.256 319 N HN -0.040 nan 8.380 nan 0.000 0.534 320 L N 2.236 123.503 121.223 0.073 0.000 2.360 320 L HA 0.259 4.606 4.340 0.011 0.000 0.276 320 L C -1.956 174.946 176.870 0.054 0.000 1.121 320 L CA -1.462 53.405 54.840 0.045 0.000 0.845 320 L CB 0.354 42.422 42.059 0.016 0.000 1.143 320 L HN 0.246 nan 8.230 nan 0.000 0.452 321 P HA -0.002 nan 4.420 nan 0.000 0.261 321 P C -0.095 177.231 177.300 0.044 0.000 1.183 321 P CA 0.171 63.300 63.100 0.049 0.000 0.761 321 P CB 0.404 32.124 31.700 0.034 0.000 0.785 322 K N -0.948 119.491 120.400 0.064 0.000 3.547 322 K HA -0.244 4.082 4.320 0.011 0.000 0.309 322 K C 0.466 177.103 176.600 0.061 0.000 1.324 322 K CA 1.131 57.454 56.287 0.060 0.000 0.988 322 K CB -1.251 31.270 32.500 0.035 0.000 1.261 322 K HN 0.515 nan 8.250 nan 0.000 0.444 323 E N 0.955 121.185 120.200 0.049 0.000 2.392 323 E HA 0.096 4.452 4.350 0.011 0.000 0.264 323 E C 0.561 177.177 176.600 0.027 0.000 1.024 323 E CA 0.514 56.887 56.400 -0.045 0.000 0.903 323 E CB 0.765 30.348 29.700 -0.194 0.000 0.963 323 E HN 0.210 nan 8.360 nan 0.000 0.432 324 R N 2.353 122.835 120.500 -0.030 0.000 2.373 324 R HA 0.296 4.642 4.340 0.011 0.000 0.221 324 R C 1.038 177.423 176.300 0.141 0.000 0.893 324 R CA 0.083 56.264 56.100 0.135 0.000 1.049 324 R CB 0.482 30.834 30.300 0.087 0.000 1.119 324 R HN 0.348 nan 8.270 nan 0.000 0.535 325 R N -1.737 118.637 120.500 -0.210 0.000 2.551 325 R HA 0.189 4.535 4.340 0.011 0.000 0.202 325 R C -0.608 175.425 176.300 -0.446 0.000 0.861 325 R CA 0.179 56.203 56.100 -0.126 0.000 1.018 325 R CB 0.333 30.611 30.300 -0.035 0.000 1.435 325 R HN -0.031 nan 8.270 nan 0.000 0.659 326 F N 1.847 121.231 119.950 -0.944 0.000 2.332 326 F HA 0.514 5.047 4.527 0.010 0.000 0.368 326 F C -1.123 174.117 175.800 -0.933 0.000 1.110 326 F CA -0.935 56.630 58.000 -0.725 0.000 1.087 326 F CB 0.372 39.124 39.000 -0.414 0.000 1.235 326 F HN -0.244 nan 8.300 nan 0.000 0.470 327 F N 4.159 123.681 119.950 -0.713 0.000 2.603 327 F HA 0.475 5.008 4.527 0.011 0.000 0.317 327 F C -0.577 175.008 175.800 -0.358 0.000 1.066 327 F CA -1.154 56.573 58.000 -0.455 0.000 0.941 327 F CB 1.956 40.732 39.000 -0.374 0.000 1.291 327 F HN 0.210 nan 8.300 nan 0.000 0.472 328 K N 2.652 123.094 120.400 0.071 0.000 2.292 328 K HA 0.744 5.070 4.320 0.011 0.000 0.257 328 K C -1.677 175.012 176.600 0.149 0.000 0.940 328 K CA -0.322 56.006 56.287 0.069 0.000 0.811 328 K CB 1.183 33.692 32.500 0.016 0.000 1.120 328 K HN 0.715 nan 8.250 nan 0.000 0.428 329 I N 4.164 124.818 120.570 0.140 0.000 2.436 329 I HA 0.268 4.444 4.170 0.011 0.000 0.289 329 I C -0.748 175.421 176.117 0.087 0.000 1.010 329 I CA -1.256 60.124 61.300 0.134 0.000 1.098 329 I CB 2.136 40.166 38.000 0.050 0.000 1.266 329 I HN 0.280 nan 8.210 nan 0.000 0.434 330 V N 4.679 124.661 119.914 0.114 0.000 2.435 330 V HA 0.521 4.647 4.120 0.011 0.000 0.290 330 V C -0.094 176.012 176.094 0.021 0.000 1.030 330 V CA -0.272 62.017 62.300 -0.017 0.000 0.881 330 V CB 1.624 33.399 31.823 -0.079 0.000 0.983 330 V HN 0.773 nan 8.190 nan 0.000 0.445 331 S N 3.618 119.257 115.700 -0.102 0.000 2.548 331 S HA 0.668 5.144 4.470 0.011 0.000 0.276 331 S C -1.496 173.014 174.600 -0.149 0.000 1.129 331 S CA -0.590 57.599 58.200 -0.019 0.000 0.931 331 S CB 0.895 64.150 63.200 0.091 0.000 1.068 331 S HN 0.544 nan 8.310 nan 0.000 0.480 332 W N 3.313 124.518 121.300 -0.157 0.000 2.415 332 W HA 0.687 5.354 4.660 0.011 0.000 0.355 332 W C -0.614 175.908 176.519 0.005 0.000 1.161 332 W CA -0.241 56.915 57.345 -0.315 0.000 1.315 332 W CB 0.757 29.495 29.460 -1.204 0.000 1.261 332 W HN 0.656 nan 8.180 nan 0.000 0.636 333 Y N -0.885 119.443 120.300 0.046 0.000 2.424 333 Y HA 0.247 4.803 4.550 0.010 0.000 0.323 333 Y C -1.115 174.848 175.900 0.104 0.000 1.174 333 Y CA -2.283 55.865 58.100 0.080 0.000 1.060 333 Y CB 0.380 38.879 38.460 0.064 0.000 1.314 333 Y HN 0.346 nan 8.280 nan 0.000 0.439 334 D N 4.043 124.568 120.400 0.208 0.000 2.359 334 D HA 0.028 4.674 4.640 0.011 0.000 0.250 334 D C 0.711 177.138 176.300 0.213 0.000 1.264 334 D CA 0.194 54.294 54.000 0.166 0.000 0.911 334 D CB 0.504 41.468 40.800 0.273 0.000 1.056 334 D HN 0.832 nan 8.370 nan 0.000 0.499 335 N N 3.245 121.958 118.700 0.022 0.000 2.364 335 N HA -0.194 4.552 4.740 0.011 0.000 0.183 335 N C 0.785 176.429 175.510 0.222 0.000 1.022 335 N CA 0.901 54.033 53.050 0.136 0.000 0.883 335 N CB 0.087 38.507 38.487 -0.112 0.000 0.965 335 N HN 0.553 nan 8.380 nan 0.000 0.438 336 E N -0.386 119.959 120.200 0.241 0.000 2.102 336 E HA -0.021 4.335 4.350 0.011 0.000 0.190 336 E C 1.582 178.354 176.600 0.287 0.000 0.971 336 E CA 0.254 56.809 56.400 0.258 0.000 0.821 336 E CB -0.122 29.756 29.700 0.297 0.000 0.777 336 E HN 0.394 nan 8.360 nan 0.000 0.460 337 W N 1.257 122.647 121.300 0.150 0.000 2.481 337 W HA 0.047 4.713 4.660 0.010 0.000 0.293 337 W C 1.972 178.627 176.519 0.228 0.000 1.201 337 W CA 1.551 58.976 57.345 0.133 0.000 1.328 337 W CB -0.104 29.433 29.460 0.128 0.000 1.112 337 W HN 0.079 nan 8.180 nan 0.000 0.546 338 G N -0.348 108.702 108.800 0.416 0.000 2.404 338 G HA2 -0.378 3.588 3.960 0.011 0.000 0.215 338 G HA3 -0.378 3.588 3.960 0.011 0.000 0.215 338 G C 1.340 176.361 174.900 0.202 0.000 1.174 338 G CA 1.108 46.376 45.100 0.280 0.000 0.780 338 G HN 0.373 nan 8.290 nan 0.000 0.537 339 Y N 2.007 122.383 120.300 0.126 0.000 2.165 339 Y HA -0.160 4.397 4.550 0.011 0.000 0.286 339 Y C 3.108 179.005 175.900 -0.006 0.000 1.155 339 Y CA 1.935 60.072 58.100 0.063 0.000 1.164 339 Y CB -0.041 38.473 38.460 0.090 0.000 0.978 339 Y HN 0.230 nan 8.280 nan 0.000 0.513 340 S N -0.698 115.009 115.700 0.012 0.000 2.382 340 S HA -0.204 4.272 4.470 0.011 0.000 0.228 340 S C 1.720 176.123 174.600 -0.329 0.000 1.027 340 S CA 1.249 59.336 58.200 -0.188 0.000 0.991 340 S CB -0.512 62.540 63.200 -0.247 0.000 0.823 340 S HN 0.621 nan 8.310 nan 0.000 0.469 341 H N 0.856 119.731 119.070 -0.325 0.000 2.389 341 H HA 0.077 4.639 4.556 0.010 0.000 0.299 341 H C 2.232 177.401 175.328 -0.264 0.000 1.081 341 H CA 0.985 56.856 56.048 -0.295 0.000 1.345 341 H CB 0.092 29.710 29.762 -0.239 0.000 1.393 341 H HN 0.146 nan 8.280 nan 0.000 0.520 342 R N 0.609 121.003 120.500 -0.177 0.000 2.092 342 R HA -0.070 4.277 4.340 0.011 0.000 0.231 342 R C 2.508 178.604 176.300 -0.340 0.000 1.119 342 R CA 0.408 56.351 56.100 -0.262 0.000 0.970 342 R CB -0.955 29.170 30.300 -0.291 0.000 0.864 342 R HN 0.170 nan 8.270 nan 0.000 0.440 343 V N 0.648 120.307 119.914 -0.425 0.000 2.287 343 V HA -0.221 3.905 4.120 0.011 0.000 0.248 343 V C 2.550 178.487 176.094 -0.263 0.000 1.053 343 V CA 1.713 63.804 62.300 -0.348 0.000 1.027 343 V CB -0.538 31.099 31.823 -0.310 0.000 0.646 343 V HN 0.017 nan 8.190 nan 0.000 0.447 344 V N 0.082 119.836 119.914 -0.267 0.000 2.295 344 V HA -0.258 3.868 4.120 0.011 0.000 0.246 344 V C 2.312 178.273 176.094 -0.222 0.000 1.049 344 V CA 2.199 64.351 62.300 -0.247 0.000 1.024 344 V CB -0.766 30.885 31.823 -0.286 0.000 0.648 344 V HN 0.535 nan 8.190 nan 0.000 0.447 345 D N -0.085 120.187 120.400 -0.213 0.000 2.133 345 D HA -0.178 4.469 4.640 0.011 0.000 0.195 345 D C 1.945 178.117 176.300 -0.215 0.000 0.997 345 D CA 1.316 55.194 54.000 -0.203 0.000 0.840 345 D CB -0.317 40.353 40.800 -0.217 0.000 0.947 345 D HN 0.344 nan 8.370 nan 0.000 0.452 346 L N 0.423 121.507 121.223 -0.232 0.000 2.056 346 L HA -0.109 4.237 4.340 0.011 0.000 0.207 346 L C 2.243 178.994 176.870 -0.198 0.000 1.078 346 L CA 1.181 55.896 54.840 -0.208 0.000 0.749 346 L CB -0.431 41.503 42.059 -0.208 0.000 0.901 346 L HN -0.123 nan 8.230 nan 0.000 0.433 347 V N 0.075 119.855 119.914 -0.224 0.000 2.332 347 V HA -0.292 3.834 4.120 0.011 0.000 0.248 347 V C 2.777 178.672 176.094 -0.333 0.000 1.055 347 V CA 1.980 64.110 62.300 -0.283 0.000 1.038 347 V CB -0.737 30.919 31.823 -0.278 0.000 0.651 347 V HN 0.451 nan 8.190 nan 0.000 0.450 348 R N -0.746 119.604 120.500 -0.249 0.000 2.081 348 R HA -0.191 4.155 4.340 0.011 0.000 0.235 348 R C 2.314 178.525 176.300 -0.148 0.000 1.131 348 R CA 1.892 57.868 56.100 -0.207 0.000 0.960 348 R CB -0.601 29.606 30.300 -0.154 0.000 0.856 348 R HN 0.682 nan 8.270 nan 0.000 0.436 349 H N 0.792 119.739 119.070 -0.204 0.000 2.321 349 H HA -0.027 4.535 4.556 0.011 0.000 0.300 349 H C 2.113 177.358 175.328 -0.139 0.000 1.087 349 H CA 1.968 57.933 56.048 -0.139 0.000 1.319 349 H CB -0.126 29.547 29.762 -0.148 0.000 1.379 349 H HN 0.002 nan 8.280 nan 0.000 0.501 350 M N -0.246 119.126 119.600 -0.380 0.000 2.080 350 M HA -0.159 4.327 4.480 0.011 0.000 0.260 350 M C 2.646 178.857 176.300 -0.147 0.000 1.068 350 M CA 1.705 56.695 55.300 -0.517 0.000 1.109 350 M CB -0.253 32.011 32.600 -0.561 0.000 1.342 350 M HN 0.486 nan 8.290 nan 0.000 0.405 351 A N -0.807 121.880 122.820 -0.222 0.000 1.902 351 A HA -0.191 4.135 4.320 0.011 0.000 0.217 351 A C 2.235 179.788 177.584 -0.051 0.000 1.181 351 A CA 2.236 54.188 52.037 -0.142 0.000 0.623 351 A CB -0.998 17.783 19.000 -0.366 0.000 0.818 351 A HN 0.476 nan 8.150 nan 0.000 0.443 352 S N -0.670 114.968 115.700 -0.102 0.000 2.353 352 S HA -0.194 4.283 4.470 0.011 0.000 0.222 352 S C 2.156 176.738 174.600 -0.030 0.000 1.035 352 S CA 1.721 59.885 58.200 -0.059 0.000 1.025 352 S CB -0.273 62.892 63.200 -0.059 0.000 0.902 352 S HN 0.463 nan 8.310 nan 0.000 0.440 353 K N 1.180 121.541 120.400 -0.064 0.000 2.057 353 K HA -0.058 4.268 4.320 0.011 0.000 0.207 353 K C 1.806 178.461 176.600 0.092 0.000 1.049 353 K CA 1.439 57.740 56.287 0.025 0.000 0.931 353 K CB -0.945 31.610 32.500 0.091 0.000 0.714 353 K HN 0.454 nan 8.250 nan 0.000 0.440 354 D N 0.533 121.026 120.400 0.154 0.000 2.104 354 D HA -0.138 4.509 4.640 0.011 0.000 0.194 354 D C 2.102 178.455 176.300 0.088 0.000 0.994 354 D CA 1.021 55.112 54.000 0.152 0.000 0.830 354 D CB -0.172 40.766 40.800 0.229 0.000 0.959 354 D HN 0.173 nan 8.370 nan 0.000 0.452 355 R N 0.540 121.083 120.500 0.071 0.000 2.094 355 R HA -0.085 4.261 4.340 0.011 0.000 0.239 355 R C 2.506 178.826 176.300 0.033 0.000 1.137 355 R CA 1.469 57.596 56.100 0.045 0.000 0.943 355 R CB -0.430 29.887 30.300 0.030 0.000 0.850 355 R HN 0.051 nan 8.270 nan 0.000 0.433 356 S N 0.537 116.254 115.700 0.029 0.000 2.383 356 S HA -0.140 4.336 4.470 0.011 0.000 0.229 356 S C 1.971 176.581 174.600 0.018 0.000 1.030 356 S CA 1.255 59.468 58.200 0.022 0.000 1.002 356 S CB -0.131 63.083 63.200 0.023 0.000 0.829 356 S HN 0.502 nan 8.310 nan 0.000 0.467 357 A N 1.367 124.199 122.820 0.020 0.000 2.119 357 A HA 0.079 4.405 4.320 0.011 0.000 0.217 357 A C 2.205 179.795 177.584 0.010 0.000 1.153 357 A CA 1.434 53.476 52.037 0.008 0.000 0.692 357 A CB -0.773 18.228 19.000 0.001 0.000 0.799 357 A HN 0.504 nan 8.150 nan 0.000 0.458 358 R N -0.913 119.598 120.500 0.017 0.000 2.066 358 R HA 0.445 4.791 4.340 0.011 0.000 0.232 358 R C 1.139 177.445 176.300 0.009 0.000 1.131 358 R CA 2.207 58.316 56.100 0.014 0.000 0.955 358 R CB -1.680 28.631 30.300 0.019 0.000 0.851 358 R HN 1.527 nan 8.270 nan 0.000 0.432 359 L N 0.000 121.228 121.223 0.009 0.000 2.949 359 L HA 0.000 4.346 4.340 0.011 0.000 0.249 359 L CA 0.000 54.843 54.840 0.006 0.000 0.813 359 L CB 0.000 42.062 42.059 0.005 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502