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 2whi_1_B DATA FIRST_RESID 3 DATA SEQUENCE EKTPDDVFKL AKDEKVEYVD VRFCDLPGIM QHFTIPASAF DKSVFDDGLA DATA SEQUENCE FDGSSIRGFQ SIHESDMLLL PDPETARIDP FRAAKTLNIN FFVHDPFTLE DATA SEQUENCE PYSRDPRNIA RKAENYLIST GIADTAYFGA EAEFYIFDSV SFDSRANGSF DATA SEQUENCE YEVDAISGWW NTGAATEADG SPNRGYKVRH KGGYFPVAPN DQYVDLRDKM DATA SEQUENCE LTNLINSGFI LEKGHHEVGS GGQAEINYQF NSLLHAADDM QLYKYIIKNT DATA SEQUENCE AWQNGKTVTF MPKPLFGDNG SGMHCHQSLW KDGAPLMYDE TGYAGLSDTA DATA SEQUENCE RHYIGGLLHH APSLLAFTNP TVNSYKRLVP GYEAPINLVY SQRNRSACVR DATA SEQUENCE IPITGSNPKA KRLEFRSPDS SGNPYLAFSA MLMAGLDGIK NKIEPQAPVD DATA SEQUENCE KDLYELPPEE AASIPQTPTQ LSDVIDRLEA DHEYLTEGGV FTNDLIETWI DATA SEQUENCE SFKRENEIEP VNIRPHPYEF ALYYDV 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.606 176.600 0.011 0.000 1.382 3 E CA 0.000 56.417 56.400 0.029 0.000 0.976 3 E CB 0.000 29.714 29.700 0.023 0.000 0.812 4 K N 2.166 122.568 120.400 0.003 0.000 2.414 4 K HA 0.151 4.470 4.320 -0.002 0.000 0.272 4 K C 0.495 177.090 176.600 -0.008 0.000 0.993 4 K CA 0.767 57.048 56.287 -0.009 0.000 0.964 4 K CB 0.625 33.115 32.500 -0.016 0.000 0.925 4 K HN 0.138 nan 8.250 nan 0.000 0.487 5 T N -0.590 113.942 114.554 -0.037 0.000 2.950 5 T HA 0.282 4.631 4.350 -0.002 0.000 0.288 5 T C -2.085 172.513 174.700 -0.170 0.000 1.035 5 T CA -2.187 59.869 62.100 -0.075 0.000 1.028 5 T CB 1.692 70.517 68.868 -0.071 0.000 1.109 5 T HN 0.179 nan 8.240 nan 0.000 0.514 6 P HA -0.106 nan 4.420 nan 0.000 0.216 6 P C 0.849 177.776 177.300 -0.622 0.000 1.154 6 P CA 1.196 63.754 63.100 -0.904 0.000 0.865 6 P CB -0.014 30.960 31.700 -1.209 0.000 0.789 7 D N -1.343 118.925 120.400 -0.222 0.000 2.178 7 D HA -0.121 4.519 4.640 -0.002 0.000 0.202 7 D C 1.556 177.864 176.300 0.013 0.000 0.974 7 D CA 0.868 54.883 54.000 0.025 0.000 0.841 7 D CB -0.710 40.104 40.800 0.024 0.000 0.953 7 D HN 0.144 nan 8.370 nan 0.000 0.478 8 D N -0.153 120.219 120.400 -0.046 0.000 2.123 8 D HA -0.108 4.531 4.640 -0.002 0.000 0.196 8 D C 2.208 178.506 176.300 -0.003 0.000 0.992 8 D CA 0.604 54.593 54.000 -0.018 0.000 0.833 8 D CB -0.151 40.632 40.800 -0.029 0.000 0.954 8 D HN 0.108 nan 8.370 nan 0.000 0.455 9 V N 0.768 120.649 119.914 -0.054 0.000 2.358 9 V HA -0.204 3.915 4.120 -0.002 0.000 0.246 9 V C 2.201 178.356 176.094 0.102 0.000 1.047 9 V CA 1.104 63.406 62.300 0.004 0.000 1.035 9 V CB -0.591 31.255 31.823 0.038 0.000 0.658 9 V HN 0.019 nan 8.190 nan 0.000 0.452 10 F N 0.837 120.865 119.950 0.130 0.000 2.161 10 F HA -0.149 4.381 4.527 0.005 0.000 0.300 10 F C 2.394 178.240 175.800 0.077 0.000 1.089 10 F CA 1.797 59.859 58.000 0.104 0.000 1.282 10 F CB -0.660 38.313 39.000 -0.045 0.000 1.010 10 F HN 0.086 nan 8.300 nan 0.000 0.485 11 K N 0.318 120.848 120.400 0.216 0.000 2.025 11 K HA -0.190 4.129 4.320 -0.002 0.000 0.207 11 K C 2.174 178.835 176.600 0.101 0.000 1.049 11 K CA 1.166 57.527 56.287 0.124 0.000 0.933 11 K CB -0.490 32.055 32.500 0.074 0.000 0.714 11 K HN 0.196 nan 8.250 nan 0.000 0.438 12 L N 1.189 122.467 121.223 0.091 0.000 2.042 12 L HA -0.141 4.198 4.340 -0.002 0.000 0.210 12 L C 2.206 179.125 176.870 0.082 0.000 1.076 12 L CA 2.186 57.065 54.840 0.065 0.000 0.749 12 L CB -0.749 41.335 42.059 0.042 0.000 0.893 12 L HN 0.242 nan 8.230 nan 0.000 0.432 13 A N -0.830 122.074 122.820 0.140 0.000 1.902 13 A HA -0.251 4.068 4.320 -0.002 0.000 0.217 13 A C 2.477 180.134 177.584 0.122 0.000 1.181 13 A CA 1.981 54.108 52.037 0.151 0.000 0.623 13 A CB -0.582 18.593 19.000 0.292 0.000 0.818 13 A HN 0.512 nan 8.150 nan 0.000 0.443 14 K N -0.625 119.853 120.400 0.130 0.000 2.031 14 K HA -0.155 4.164 4.320 -0.002 0.000 0.205 14 K C 1.332 177.964 176.600 0.053 0.000 1.049 14 K CA 1.488 57.826 56.287 0.085 0.000 0.939 14 K CB -0.165 32.383 32.500 0.079 0.000 0.717 14 K HN 0.351 nan 8.250 nan 0.000 0.438 15 D N 0.941 121.371 120.400 0.050 0.000 2.144 15 D HA -0.138 4.501 4.640 -0.002 0.000 0.199 15 D C 1.539 177.854 176.300 0.024 0.000 0.984 15 D CA 1.023 55.042 54.000 0.032 0.000 0.834 15 D CB -0.000 40.817 40.800 0.028 0.000 0.955 15 D HN 0.229 nan 8.370 nan 0.000 0.465 16 E N 0.519 120.736 120.200 0.028 0.000 2.502 16 E HA -0.020 4.329 4.350 -0.002 0.000 0.194 16 E C 0.056 176.665 176.600 0.015 0.000 1.062 16 E CA 0.072 56.482 56.400 0.017 0.000 0.867 16 E CB 0.142 29.851 29.700 0.014 0.000 0.888 16 E HN 0.361 nan 8.360 nan 0.000 0.510 17 K N 0.277 120.689 120.400 0.020 0.000 3.257 17 K HA -0.147 4.172 4.320 -0.002 0.000 0.270 17 K C -0.302 176.298 176.600 -0.001 0.000 0.984 17 K CA 0.116 56.409 56.287 0.011 0.000 0.739 17 K CB -2.119 30.383 32.500 0.005 0.000 1.351 17 K HN -0.050 nan 8.250 nan 0.000 0.463 18 V N 1.502 121.421 119.914 0.008 0.000 2.585 18 V HA -0.066 4.053 4.120 -0.002 0.000 0.296 18 V C 1.732 177.787 176.094 -0.064 0.000 1.035 18 V CA 0.624 62.919 62.300 -0.009 0.000 1.084 18 V CB 1.134 32.964 31.823 0.011 0.000 0.953 18 V HN 0.383 nan 8.190 nan 0.000 0.483 19 E N 3.021 123.141 120.200 -0.133 0.000 2.216 19 E HA 0.105 4.454 4.350 -0.002 0.000 0.192 19 E C -0.820 175.372 176.600 -0.681 0.000 0.973 19 E CA 0.681 56.840 56.400 -0.401 0.000 0.851 19 E CB 0.428 29.855 29.700 -0.454 0.000 0.804 19 E HN 0.706 nan 8.360 nan 0.000 0.477 20 Y N -0.742 119.569 120.300 0.018 0.000 2.553 20 Y HA 0.416 4.965 4.550 -0.002 0.000 0.347 20 Y C -0.541 175.325 175.900 -0.056 0.000 1.019 20 Y CA -1.191 56.910 58.100 0.001 0.000 1.032 20 Y CB 1.687 40.153 38.460 0.010 0.000 1.284 20 Y HN -0.349 nan 8.280 nan 0.000 0.466 21 V N 1.640 121.601 119.914 0.078 0.000 2.409 21 V HA 0.273 4.392 4.120 -0.002 0.000 0.291 21 V C -1.092 174.934 176.094 -0.112 0.000 1.020 21 V CA -0.818 61.409 62.300 -0.121 0.000 0.848 21 V CB 1.631 33.227 31.823 -0.378 0.000 0.990 21 V HN 0.703 nan 8.190 nan 0.000 0.430 22 D N 3.466 123.787 120.400 -0.133 0.000 2.359 22 D HA 0.389 5.028 4.640 -0.002 0.000 0.230 22 D C -0.388 175.753 176.300 -0.265 0.000 1.118 22 D CA -0.058 53.845 54.000 -0.162 0.000 0.844 22 D CB 1.478 42.223 40.800 -0.092 0.000 1.059 22 D HN 0.300 nan 8.370 nan 0.000 0.493 23 V N 5.640 125.241 119.914 -0.521 0.000 2.427 23 V HA 0.332 4.451 4.120 -0.002 0.000 0.268 23 V C 0.570 176.321 176.094 -0.573 0.000 1.046 23 V CA -0.164 61.670 62.300 -0.777 0.000 0.970 23 V CB 0.485 31.366 31.823 -1.570 0.000 1.001 23 V HN 0.446 nan 8.190 nan 0.000 0.476 24 R N 5.002 125.345 120.500 -0.262 0.000 2.740 24 R HA 0.821 5.160 4.340 -0.002 0.000 0.282 24 R C -1.018 175.281 176.300 -0.002 0.000 0.969 24 R CA -0.511 55.475 56.100 -0.189 0.000 0.918 24 R CB 2.418 32.602 30.300 -0.193 0.000 1.175 24 R HN 0.696 nan 8.270 nan 0.000 0.464 25 F N -1.796 118.039 119.950 -0.191 0.000 2.711 25 F HA 0.570 5.096 4.527 -0.002 0.000 0.313 25 F C -1.229 174.489 175.800 -0.138 0.000 1.141 25 F CA -1.378 56.526 58.000 -0.160 0.000 0.941 25 F CB 0.910 39.808 39.000 -0.170 0.000 1.349 25 F HN 0.446 nan 8.300 nan 0.000 0.464 26 C N 3.121 122.464 119.300 0.072 0.000 2.319 26 C HA 0.569 5.029 4.460 -0.002 0.000 0.335 26 C C -0.296 174.759 174.990 0.108 0.000 1.274 26 C CA -0.419 58.599 59.018 -0.000 0.000 1.806 26 C CB -0.434 27.300 27.740 -0.011 0.000 2.329 26 C HN 0.916 nan 8.230 nan 0.000 0.524 27 D N 3.570 123.920 120.400 -0.083 0.000 2.398 27 D HA 0.050 4.689 4.640 -0.002 0.000 0.247 27 D C 0.896 177.238 176.300 0.070 0.000 1.227 27 D CA -0.614 53.285 54.000 -0.170 0.000 0.980 27 D CB 0.388 41.006 40.800 -0.305 0.000 1.106 27 D HN 0.356 nan 8.370 nan 0.000 0.493 28 L N 0.288 121.581 121.223 0.116 0.000 2.027 28 L HA 0.050 4.389 4.340 -0.002 0.000 0.206 28 L C -0.967 176.060 176.870 0.262 0.000 1.074 28 L CA 1.523 56.511 54.840 0.247 0.000 0.745 28 L CB -1.486 40.743 42.059 0.284 0.000 0.898 28 L HN 0.402 nan 8.230 nan 0.000 0.433 29 P HA -0.025 nan 4.420 nan 0.000 0.218 29 P C 0.579 177.981 177.300 0.170 0.000 1.148 29 P CA 1.930 65.036 63.100 0.010 0.000 0.822 29 P CB -0.024 31.537 31.700 -0.232 0.000 0.784 30 G N -3.296 105.565 108.800 0.102 0.000 2.276 30 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.177 30 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.177 30 G C -0.229 174.686 174.900 0.024 0.000 1.017 30 G CA -0.617 44.542 45.100 0.099 0.000 0.750 30 G HN 0.073 nan 8.290 nan 0.000 0.506 31 I N 2.300 122.855 120.570 -0.025 0.000 2.359 31 I HA 0.460 4.629 4.170 -0.002 0.000 0.294 31 I C 0.691 176.730 176.117 -0.130 0.000 0.987 31 I CA -0.784 60.473 61.300 -0.072 0.000 1.225 31 I CB 1.231 39.184 38.000 -0.079 0.000 1.366 31 I HN -0.017 nan 8.210 nan 0.000 0.466 32 M N 5.529 125.042 119.600 -0.144 0.000 2.238 32 M HA 0.189 4.668 4.480 -0.002 0.000 0.347 32 M C 0.131 176.239 176.300 -0.321 0.000 1.173 32 M CA -0.080 55.083 55.300 -0.230 0.000 1.147 32 M CB 0.381 32.857 32.600 -0.206 0.000 1.547 32 M HN 0.405 nan 8.290 nan 0.000 0.455 33 Q N 2.230 121.703 119.800 -0.546 0.000 2.301 33 Q HA 0.612 4.951 4.340 -0.002 0.000 0.267 33 Q C -0.751 174.940 176.000 -0.514 0.000 1.035 33 Q CA -0.501 54.924 55.803 -0.630 0.000 0.856 33 Q CB 2.324 30.343 28.738 -1.199 0.000 1.337 33 Q HN 0.892 nan 8.270 nan 0.000 0.450 34 H N -1.294 117.522 119.070 -0.424 0.000 3.046 34 H HA 0.745 5.301 4.556 -0.001 0.000 0.361 34 H C -1.377 173.906 175.328 -0.075 0.000 1.235 34 H CA -0.983 54.877 56.048 -0.314 0.000 1.146 34 H CB 1.217 30.799 29.762 -0.299 0.000 1.859 34 H HN 0.502 nan 8.280 nan 0.000 0.548 35 F N -0.853 118.895 119.950 -0.335 0.000 2.643 35 F HA 0.753 5.277 4.527 -0.004 0.000 0.314 35 F C -1.553 174.137 175.800 -0.183 0.000 1.096 35 F CA -0.998 56.794 58.000 -0.348 0.000 0.953 35 F CB 1.864 40.735 39.000 -0.216 0.000 1.345 35 F HN 0.624 nan 8.300 nan 0.000 0.468 36 T N 3.314 117.884 114.554 0.025 0.000 2.823 36 T HA 0.695 5.044 4.350 -0.002 0.000 0.279 36 T C -0.420 174.353 174.700 0.120 0.000 0.998 36 T CA -0.503 61.590 62.100 -0.010 0.000 0.994 36 T CB 1.338 70.170 68.868 -0.060 0.000 0.960 36 T HN 0.771 nan 8.240 nan 0.000 0.448 37 I N 0.949 121.589 120.570 0.117 0.000 2.603 37 I HA 0.752 4.921 4.170 -0.002 0.000 0.300 37 I C -2.800 173.481 176.117 0.274 0.000 1.017 37 I CA -3.249 58.172 61.300 0.201 0.000 1.098 37 I CB 2.354 40.477 38.000 0.205 0.000 1.279 37 I HN 0.300 nan 8.210 nan 0.000 0.437 38 P HA 0.135 nan 4.420 nan 0.000 0.274 38 P C 0.465 177.856 177.300 0.152 0.000 1.237 38 P CA -0.210 63.041 63.100 0.252 0.000 0.793 38 P CB 1.326 33.140 31.700 0.190 0.000 0.977 39 A N 2.577 125.419 122.820 0.037 0.000 1.948 39 A HA -0.222 4.097 4.320 -0.002 0.000 0.220 39 A C 2.239 179.926 177.584 0.172 0.000 1.177 39 A CA 2.617 54.719 52.037 0.109 0.000 0.636 39 A CB -1.890 17.122 19.000 0.020 0.000 0.815 39 A HN 0.683 nan 8.150 nan 0.000 0.449 40 S N -0.344 115.416 115.700 0.100 0.000 2.442 40 S HA 0.118 4.587 4.470 -0.002 0.000 0.236 40 S C 1.674 176.349 174.600 0.125 0.000 1.007 40 S CA 1.171 59.426 58.200 0.092 0.000 0.965 40 S CB -0.425 62.809 63.200 0.056 0.000 0.773 40 S HN 0.996 nan 8.310 nan 0.000 0.504 41 A N -0.006 122.919 122.820 0.175 0.000 2.275 41 A HA 0.446 4.765 4.320 -0.002 0.000 0.212 41 A C 0.402 178.163 177.584 0.296 0.000 1.201 41 A CA -0.400 51.754 52.037 0.195 0.000 0.843 41 A CB -0.409 18.702 19.000 0.185 0.000 0.873 41 A HN 0.513 nan 8.150 nan 0.000 0.492 42 F N 2.817 122.869 119.950 0.171 0.000 2.406 42 F HA 0.450 4.978 4.527 0.001 0.000 0.358 42 F C -0.394 175.628 175.800 0.369 0.000 1.161 42 F CA -1.866 56.294 58.000 0.268 0.000 1.185 42 F CB -0.105 39.054 39.000 0.265 0.000 1.421 42 F HN 0.347 nan 8.300 nan 0.000 0.576 43 D N 2.769 123.206 120.400 0.062 0.000 2.758 43 D HA 0.291 4.930 4.640 -0.002 0.000 0.279 43 D C 0.585 176.995 176.300 0.183 0.000 1.111 43 D CA -0.742 53.233 54.000 -0.041 0.000 1.109 43 D CB 0.744 41.519 40.800 -0.042 0.000 1.428 43 D HN 0.187 nan 8.370 nan 0.000 0.586 44 K N -0.475 119.970 120.400 0.076 0.000 2.209 44 K HA -0.111 4.208 4.320 -0.002 0.000 0.204 44 K C 1.781 178.518 176.600 0.228 0.000 1.048 44 K CA 1.090 57.508 56.287 0.218 0.000 0.940 44 K CB -0.182 32.338 32.500 0.034 0.000 0.729 44 K HN 0.327 nan 8.250 nan 0.000 0.451 45 S N 0.749 116.534 115.700 0.142 0.000 2.400 45 S HA -0.109 4.360 4.470 -0.002 0.000 0.232 45 S C 1.923 176.616 174.600 0.156 0.000 1.025 45 S CA 0.908 59.182 58.200 0.123 0.000 0.993 45 S CB -0.115 63.137 63.200 0.086 0.000 0.808 45 S HN 0.074 nan 8.310 nan 0.000 0.478 46 V N 0.797 120.831 119.914 0.199 0.000 2.343 46 V HA -0.113 4.006 4.120 -0.002 0.000 0.247 46 V C 1.979 178.111 176.094 0.063 0.000 1.051 46 V CA 1.865 64.270 62.300 0.175 0.000 1.036 46 V CB -0.841 31.125 31.823 0.237 0.000 0.654 46 V HN 0.518 nan 8.190 nan 0.000 0.451 47 F N 0.159 120.154 119.950 0.076 0.000 2.234 47 F HA -0.047 4.477 4.527 -0.005 0.000 0.296 47 F C 2.242 178.051 175.800 0.014 0.000 1.089 47 F CA 1.329 59.342 58.000 0.021 0.000 1.343 47 F CB -0.327 38.667 39.000 -0.010 0.000 1.040 47 F HN 0.191 nan 8.300 nan 0.000 0.498 48 D N -0.292 120.229 120.400 0.202 0.000 2.149 48 D HA -0.092 4.547 4.640 -0.002 0.000 0.206 48 D C 1.555 177.891 176.300 0.059 0.000 0.967 48 D CA 1.336 55.400 54.000 0.106 0.000 0.848 48 D CB -0.254 40.599 40.800 0.087 0.000 0.998 48 D HN 0.236 nan 8.370 nan 0.000 0.474 49 D N -0.527 119.911 120.400 0.065 0.000 2.380 49 D HA 0.227 4.866 4.640 -0.002 0.000 0.212 49 D C 1.397 177.721 176.300 0.039 0.000 1.021 49 D CA 0.891 54.914 54.000 0.039 0.000 0.884 49 D CB 1.289 42.114 40.800 0.042 0.000 1.001 49 D HN 0.225 nan 8.370 nan 0.000 0.506 50 G N 0.615 109.460 108.800 0.075 0.000 2.660 50 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.215 50 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.215 50 G C -0.951 174.030 174.900 0.135 0.000 1.345 50 G CA -0.551 44.618 45.100 0.114 0.000 0.877 50 G HN 0.184 nan 8.290 nan 0.000 0.549 51 L N -0.304 121.017 121.223 0.163 0.000 2.371 51 L HA 0.820 5.159 4.340 -0.002 0.000 0.262 51 L C 0.670 177.623 176.870 0.138 0.000 1.006 51 L CA -0.597 54.339 54.840 0.160 0.000 0.818 51 L CB 2.156 44.366 42.059 0.251 0.000 1.354 51 L HN 1.385 nan 8.230 nan 0.000 0.415 52 A N 1.356 124.214 122.820 0.063 0.000 2.294 52 A HA 0.946 5.265 4.320 -0.002 0.000 0.330 52 A C -0.978 176.623 177.584 0.029 0.000 1.133 52 A CA -0.290 51.743 52.037 -0.006 0.000 0.836 52 A CB 1.054 19.992 19.000 -0.104 0.000 1.190 52 A HN 0.645 nan 8.150 nan 0.000 0.492 53 F N -1.047 118.787 119.950 -0.194 0.000 2.779 53 F HA 0.625 5.150 4.527 -0.003 0.000 0.316 53 F C -1.143 174.580 175.800 -0.127 0.000 1.164 53 F CA -1.155 56.730 58.000 -0.192 0.000 0.924 53 F CB 1.182 40.120 39.000 -0.103 0.000 1.348 53 F HN 0.418 nan 8.300 nan 0.000 0.467 54 D N 0.890 121.274 120.400 -0.027 0.000 2.411 54 D HA 0.309 4.948 4.640 -0.002 0.000 0.225 54 D C 1.138 177.415 176.300 -0.037 0.000 1.156 54 D CA 0.077 54.013 54.000 -0.106 0.000 0.874 54 D CB 1.192 41.986 40.800 -0.009 0.000 1.034 54 D HN 0.874 nan 8.370 nan 0.000 0.502 55 G N 2.204 110.816 108.800 -0.313 0.000 2.498 55 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.219 55 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.219 55 G C 1.391 176.378 174.900 0.145 0.000 1.119 55 G CA 0.905 45.984 45.100 -0.035 0.000 0.766 55 G HN 0.537 nan 8.290 nan 0.000 0.552 56 S N -0.345 115.386 115.700 0.052 0.000 2.489 56 S HA 0.082 4.551 4.470 -0.002 0.000 0.228 56 S C 2.035 176.693 174.600 0.096 0.000 0.995 56 S CA 1.175 59.422 58.200 0.078 0.000 0.934 56 S CB 0.046 63.267 63.200 0.035 0.000 0.771 56 S HN 0.100 nan 8.310 nan 0.000 0.522 57 S N 0.967 116.727 115.700 0.100 0.000 2.575 57 S HA 0.402 4.871 4.470 -0.002 0.000 0.215 57 S C 0.187 174.832 174.600 0.075 0.000 0.966 57 S CA -0.269 57.981 58.200 0.084 0.000 0.911 57 S CB -0.094 63.149 63.200 0.071 0.000 0.780 57 S HN 0.427 nan 8.310 nan 0.000 0.514 58 I N 2.589 123.213 120.570 0.090 0.000 2.359 58 I HA 0.334 4.503 4.170 -0.002 0.000 0.294 58 I C 0.427 176.504 176.117 -0.067 0.000 0.987 58 I CA -0.658 60.603 61.300 -0.066 0.000 1.225 58 I CB 0.986 38.844 38.000 -0.237 0.000 1.366 58 I HN -0.053 nan 8.210 nan 0.000 0.466 59 R N 3.480 123.918 120.500 -0.104 0.000 2.489 59 R HA 0.338 4.677 4.340 -0.002 0.000 0.287 59 R C 1.062 177.362 176.300 0.000 0.000 1.053 59 R CA 0.669 56.758 56.100 -0.019 0.000 1.036 59 R CB 0.223 30.477 30.300 -0.076 0.000 0.966 59 R HN 0.993 nan 8.270 nan 0.000 0.432 60 G N 1.932 110.822 108.800 0.151 0.000 2.162 60 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.260 60 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.260 60 G C 0.004 175.226 174.900 0.537 0.000 0.976 60 G CA -0.025 45.235 45.100 0.267 0.000 0.655 60 G HN 0.463 nan 8.290 nan 0.000 0.533 61 F N 0.277 120.350 119.950 0.204 0.000 2.646 61 F HA 0.528 5.053 4.527 -0.003 0.000 0.180 61 F C 1.425 177.366 175.800 0.235 0.000 1.185 61 F CA -0.098 58.086 58.000 0.306 0.000 0.926 61 F CB -0.730 38.458 39.000 0.313 0.000 1.668 61 F HN 0.016 nan 8.300 nan 0.000 0.658 62 Q N 0.499 120.512 119.800 0.355 0.000 2.180 62 Q HA 0.344 4.683 4.340 -0.002 0.000 0.241 62 Q C -0.182 175.872 176.000 0.091 0.000 0.970 62 Q CA -0.440 55.446 55.803 0.138 0.000 0.919 62 Q CB 1.464 30.195 28.738 -0.011 0.000 1.222 62 Q HN 0.502 nan 8.270 nan 0.000 0.482 63 S N -0.670 115.031 115.700 0.001 0.000 2.669 63 S HA 0.309 4.778 4.470 -0.002 0.000 0.270 63 S C 1.184 175.753 174.600 -0.051 0.000 1.225 63 S CA -0.722 57.478 58.200 -0.000 0.000 0.991 63 S CB 0.568 63.772 63.200 0.006 0.000 0.987 63 S HN 0.710 nan 8.310 nan 0.000 0.552 64 I N 1.147 121.754 120.570 0.061 0.000 2.361 64 I HA -0.201 3.968 4.170 -0.002 0.000 0.251 64 I C 2.313 178.464 176.117 0.057 0.000 1.133 64 I CA 1.422 62.761 61.300 0.064 0.000 1.413 64 I CB -0.208 37.850 38.000 0.096 0.000 1.073 64 I HN 0.877 nan 8.210 nan 0.000 0.424 65 H N -0.170 118.911 119.070 0.018 0.000 2.548 65 H HA 0.114 4.669 4.556 -0.002 0.000 0.268 65 H C 0.408 175.747 175.328 0.019 0.000 0.975 65 H CA 0.344 56.402 56.048 0.016 0.000 1.195 65 H CB -0.310 29.464 29.762 0.021 0.000 1.397 65 H HN 0.472 nan 8.280 nan 0.000 0.572 66 E N 1.453 121.430 120.200 -0.371 0.000 2.989 66 E HA 0.089 4.438 4.350 -0.002 0.000 0.207 66 E C 1.030 177.522 176.600 -0.180 0.000 0.989 66 E CA 0.077 56.337 56.400 -0.233 0.000 1.186 66 E CB 0.863 30.396 29.700 -0.279 0.000 1.141 66 E HN 0.462 nan 8.360 nan 0.000 0.454 67 S N -0.122 115.488 115.700 -0.150 0.000 2.345 67 S HA -0.132 4.337 4.470 -0.002 0.000 0.220 67 S C 0.764 175.199 174.600 -0.275 0.000 1.031 67 S CA 0.500 58.602 58.200 -0.164 0.000 0.996 67 S CB -0.328 62.808 63.200 -0.108 0.000 0.882 67 S HN 0.121 nan 8.310 nan 0.000 0.445 68 D N 2.608 122.843 120.400 -0.275 0.000 2.586 68 D HA 0.283 4.922 4.640 -0.002 0.000 0.234 68 D C -0.006 175.995 176.300 -0.498 0.000 1.132 68 D CA 0.971 54.747 54.000 -0.373 0.000 0.860 68 D CB 0.099 40.711 40.800 -0.313 0.000 1.159 68 D HN 0.213 nan 8.370 nan 0.000 0.490 69 M N 1.325 120.496 119.600 -0.715 0.000 2.691 69 M HA 0.525 5.004 4.480 -0.002 0.000 0.293 69 M C -0.808 175.203 176.300 -0.483 0.000 1.259 69 M CA -0.965 53.892 55.300 -0.737 0.000 0.827 69 M CB 1.739 33.678 32.600 -1.101 0.000 1.753 69 M HN 0.275 nan 8.290 nan 0.000 0.465 70 L N 1.047 122.152 121.223 -0.198 0.000 2.341 70 L HA 0.787 5.126 4.340 -0.002 0.000 0.267 70 L C -1.804 175.178 176.870 0.187 0.000 1.009 70 L CA -0.397 54.449 54.840 0.010 0.000 0.819 70 L CB 1.868 43.915 42.059 -0.020 0.000 1.323 70 L HN 0.637 nan 8.230 nan 0.000 0.425 71 L N 4.549 125.897 121.223 0.209 0.000 2.386 71 L HA 0.602 4.941 4.340 -0.002 0.000 0.271 71 L C -1.256 175.839 176.870 0.375 0.000 0.993 71 L CA -0.514 54.496 54.840 0.284 0.000 0.819 71 L CB 1.981 44.117 42.059 0.129 0.000 1.294 71 L HN 0.461 nan 8.230 nan 0.000 0.414 72 L N 4.322 125.782 121.223 0.396 0.000 2.385 72 L HA 0.560 4.899 4.340 -0.002 0.000 0.273 72 L C -2.324 174.465 176.870 -0.134 0.000 0.990 72 L CA -1.842 53.078 54.840 0.134 0.000 0.821 72 L CB 2.593 44.594 42.059 -0.096 0.000 1.279 72 L HN 0.298 nan 8.230 nan 0.000 0.412 73 P HA 0.021 nan 4.420 nan 0.000 0.272 73 P C -1.225 175.768 177.300 -0.511 0.000 1.223 73 P CA -0.124 62.143 63.100 -1.388 0.000 0.784 73 P CB 1.014 31.790 31.700 -1.540 0.000 0.923 74 D N 2.959 123.101 120.400 -0.430 0.000 2.464 74 D HA 0.183 4.822 4.640 -0.002 0.000 0.243 74 D C -1.506 174.745 176.300 -0.082 0.000 1.104 74 D CA -2.568 51.378 54.000 -0.090 0.000 0.883 74 D CB 0.800 41.535 40.800 -0.107 0.000 1.050 74 D HN 0.091 nan 8.370 nan 0.000 0.524 75 P HA -0.143 nan 4.420 nan 0.000 0.221 75 P C 0.884 178.191 177.300 0.010 0.000 1.145 75 P CA 0.767 63.904 63.100 0.061 0.000 0.795 75 P CB 0.526 32.302 31.700 0.127 0.000 0.775 76 E N -0.206 120.006 120.200 0.019 0.000 2.267 76 E HA -0.113 4.236 4.350 -0.002 0.000 0.197 76 E C 1.498 178.063 176.600 -0.059 0.000 0.998 76 E CA 1.772 58.167 56.400 -0.010 0.000 0.830 76 E CB -0.648 29.087 29.700 0.057 0.000 0.751 76 E HN 0.446 nan 8.360 nan 0.000 0.491 77 T N -2.151 112.368 114.554 -0.059 0.000 3.145 77 T HA 0.441 4.790 4.350 -0.002 0.000 0.255 77 T C 0.572 175.219 174.700 -0.088 0.000 1.039 77 T CA -0.083 61.968 62.100 -0.081 0.000 0.928 77 T CB 0.359 69.177 68.868 -0.082 0.000 1.029 77 T HN 0.063 nan 8.240 nan 0.000 0.554 78 A N 2.465 125.239 122.820 -0.077 0.000 2.404 78 A HA 0.668 4.987 4.320 -0.002 0.000 0.273 78 A C 0.156 177.696 177.584 -0.072 0.000 1.144 78 A CA -0.556 51.438 52.037 -0.072 0.000 0.806 78 A CB 0.212 19.185 19.000 -0.045 0.000 1.080 78 A HN 0.395 nan 8.150 nan 0.000 0.509 79 R N 2.257 122.714 120.500 -0.072 0.000 2.698 79 R HA 0.379 4.718 4.340 -0.002 0.000 0.275 79 R C -1.010 175.260 176.300 -0.049 0.000 1.001 79 R CA -0.922 55.143 56.100 -0.059 0.000 0.896 79 R CB 1.123 31.390 30.300 -0.054 0.000 1.218 79 R HN 0.604 nan 8.270 nan 0.000 0.462 80 I N 1.812 122.359 120.570 -0.038 0.000 2.556 80 I HA 0.019 4.188 4.170 -0.002 0.000 0.284 80 I C 0.900 176.995 176.117 -0.036 0.000 1.114 80 I CA 0.029 61.309 61.300 -0.034 0.000 1.418 80 I CB 0.329 38.311 38.000 -0.031 0.000 1.394 80 I HN 0.405 nan 8.210 nan 0.000 0.552 81 D N 8.836 129.224 120.400 -0.020 0.000 2.348 81 D HA 0.121 4.760 4.640 -0.002 0.000 0.253 81 D C -1.712 174.522 176.300 -0.110 0.000 1.161 81 D CA -1.193 52.808 54.000 0.002 0.000 0.876 81 D CB 1.935 42.785 40.800 0.084 0.000 1.160 81 D HN 0.265 nan 8.370 nan 0.000 0.459 82 P HA 0.066 nan 4.420 nan 0.000 0.241 82 P C 0.474 177.432 177.300 -0.570 0.000 1.191 82 P CA 0.481 63.242 63.100 -0.566 0.000 0.771 82 P CB 0.109 31.283 31.700 -0.876 0.000 0.929 83 F N -0.788 119.182 119.950 0.033 0.000 2.553 83 F HA 0.260 4.785 4.527 -0.002 0.000 0.282 83 F C 1.266 177.086 175.800 0.034 0.000 1.089 83 F CA -0.287 57.722 58.000 0.014 0.000 1.411 83 F CB -0.641 38.343 39.000 -0.028 0.000 1.125 83 F HN -0.384 nan 8.300 nan 0.000 0.610 84 R N 0.971 121.596 120.500 0.207 0.000 2.401 84 R HA 0.340 4.679 4.340 -0.002 0.000 0.299 84 R C 1.266 177.633 176.300 0.112 0.000 1.064 84 R CA 0.324 56.514 56.100 0.150 0.000 1.000 84 R CB 0.822 31.205 30.300 0.138 0.000 0.973 84 R HN 0.207 nan 8.270 nan 0.000 0.438 85 A N 3.483 126.366 122.820 0.104 0.000 1.933 85 A HA -0.065 4.254 4.320 -0.002 0.000 0.218 85 A C 1.037 178.679 177.584 0.096 0.000 1.175 85 A CA 1.501 53.591 52.037 0.088 0.000 0.628 85 A CB -0.132 18.916 19.000 0.080 0.000 0.814 85 A HN 0.738 nan 8.150 nan 0.000 0.444 86 A N 0.039 122.939 122.820 0.133 0.000 2.354 86 A HA 0.490 4.809 4.320 -0.002 0.000 0.281 86 A C 0.194 177.880 177.584 0.170 0.000 1.174 86 A CA -0.506 51.641 52.037 0.183 0.000 0.828 86 A CB -0.010 19.196 19.000 0.344 0.000 1.099 86 A HN 0.248 nan 8.150 nan 0.000 0.516 87 K N 2.173 122.633 120.400 0.100 0.000 2.430 87 K HA 0.187 4.506 4.320 -0.002 0.000 0.280 87 K C -0.351 176.299 176.600 0.083 0.000 1.063 87 K CA 1.038 57.364 56.287 0.064 0.000 1.071 87 K CB -0.151 32.364 32.500 0.025 0.000 0.899 87 K HN 0.642 nan 8.250 nan 0.000 0.473 88 T N 4.806 119.407 114.554 0.078 0.000 2.861 88 T HA 0.420 4.769 4.350 -0.002 0.000 0.287 88 T C -1.340 173.367 174.700 0.011 0.000 1.003 88 T CA -0.748 61.400 62.100 0.079 0.000 0.977 88 T CB 1.073 70.007 68.868 0.109 0.000 0.996 88 T HN 0.414 nan 8.240 nan 0.000 0.448 89 L N 3.847 125.051 121.223 -0.032 0.000 2.287 89 L HA 0.560 4.899 4.340 -0.002 0.000 0.287 89 L C -0.769 176.030 176.870 -0.119 0.000 1.022 89 L CA -0.481 54.309 54.840 -0.082 0.000 0.814 89 L CB 0.825 42.811 42.059 -0.122 0.000 1.217 89 L HN 0.443 nan 8.230 nan 0.000 0.420 90 N N 6.456 125.094 118.700 -0.104 0.000 2.455 90 N HA 0.552 5.291 4.740 -0.002 0.000 0.280 90 N C -0.995 174.447 175.510 -0.112 0.000 1.055 90 N CA -0.022 52.952 53.050 -0.126 0.000 0.961 90 N CB 1.666 40.065 38.487 -0.148 0.000 1.121 90 N HN 0.538 nan 8.380 nan 0.000 0.476 91 I N 1.376 121.900 120.570 -0.078 0.000 2.533 91 I HA 0.256 4.425 4.170 -0.002 0.000 0.290 91 I C -0.423 175.741 176.117 0.079 0.000 1.056 91 I CA -0.974 60.305 61.300 -0.036 0.000 1.057 91 I CB 1.819 39.782 38.000 -0.062 0.000 1.240 91 I HN 0.175 nan 8.210 nan 0.000 0.423 92 N N 4.675 123.363 118.700 -0.020 0.000 2.530 92 N HA 0.535 5.274 4.740 -0.002 0.000 0.277 92 N C -1.131 174.368 175.510 -0.020 0.000 1.168 92 N CA 0.158 53.213 53.050 0.009 0.000 0.979 92 N CB 0.771 39.191 38.487 -0.112 0.000 1.141 92 N HN 0.332 nan 8.380 nan 0.000 0.459 93 F N 0.337 120.164 119.950 -0.206 0.000 2.579 93 F HA 0.493 5.017 4.527 -0.004 0.000 0.324 93 F C -0.153 175.507 175.800 -0.234 0.000 1.058 93 F CA -1.011 56.892 58.000 -0.163 0.000 0.944 93 F CB 1.268 40.232 39.000 -0.061 0.000 1.245 93 F HN 0.227 nan 8.300 nan 0.000 0.477 94 F N 1.393 121.454 119.950 0.185 0.000 2.399 94 F HA 0.501 5.026 4.527 -0.003 0.000 0.334 94 F C -0.058 175.875 175.800 0.222 0.000 1.097 94 F CA -0.932 57.157 58.000 0.148 0.000 1.076 94 F CB 1.117 40.212 39.000 0.158 0.000 1.162 94 F HN -0.069 nan 8.300 nan 0.000 0.495 95 V N 3.707 123.781 119.914 0.267 0.000 2.498 95 V HA 0.250 4.369 4.120 -0.002 0.000 0.279 95 V C -0.022 176.094 176.094 0.036 0.000 1.048 95 V CA -0.463 61.932 62.300 0.158 0.000 0.967 95 V CB 0.476 32.349 31.823 0.082 0.000 0.988 95 V HN 0.676 nan 8.190 nan 0.000 0.473 96 H N 1.873 120.954 119.070 0.018 0.000 2.747 96 H HA 0.292 4.848 4.556 -0.000 0.000 0.371 96 H C -0.731 174.530 175.328 -0.111 0.000 1.161 96 H CA -0.773 55.268 56.048 -0.011 0.000 1.167 96 H CB 2.363 32.133 29.762 0.013 0.000 1.732 96 H HN 0.692 nan 8.280 nan 0.000 0.544 97 D N 2.775 123.191 120.400 0.027 0.000 2.425 97 D HA -0.014 4.625 4.640 -0.002 0.000 0.247 97 D C -1.614 174.651 176.300 -0.058 0.000 1.147 97 D CA -1.181 52.796 54.000 -0.038 0.000 0.879 97 D CB 1.622 42.451 40.800 0.049 0.000 1.179 97 D HN 0.281 nan 8.370 nan 0.000 0.456 98 P HA -0.044 nan 4.420 nan 0.000 0.229 98 P C 0.996 178.100 177.300 -0.326 0.000 1.160 98 P CA 0.605 63.517 63.100 -0.312 0.000 0.777 98 P CB 0.121 31.519 31.700 -0.504 0.000 0.814 99 F N 0.850 120.779 119.950 -0.036 0.000 2.222 99 F HA 0.012 4.538 4.527 -0.001 0.000 0.285 99 F C 2.565 178.360 175.800 -0.009 0.000 1.068 99 F CA 1.880 59.866 58.000 -0.023 0.000 1.265 99 F CB -1.586 37.399 39.000 -0.024 0.000 1.087 99 F HN -0.091 nan 8.300 nan 0.000 0.511 100 T N -2.106 112.570 114.554 0.203 0.000 3.065 100 T HA 0.131 4.480 4.350 -0.002 0.000 0.252 100 T C 1.154 175.909 174.700 0.090 0.000 1.099 100 T CA 0.419 62.592 62.100 0.121 0.000 1.063 100 T CB -0.518 68.409 68.868 0.099 0.000 0.948 100 T HN 0.272 nan 8.240 nan 0.000 0.506 101 L N -0.670 120.607 121.223 0.090 0.000 4.625 101 L HA -0.156 4.183 4.340 -0.002 0.000 0.428 101 L C -0.051 176.950 176.870 0.219 0.000 1.129 101 L CA 0.463 55.366 54.840 0.106 0.000 0.978 101 L CB -2.090 39.988 42.059 0.032 0.000 2.043 101 L HN 0.362 nan 8.230 nan 0.000 0.847 102 E N 0.989 121.280 120.200 0.152 0.000 2.383 102 E HA 0.262 4.611 4.350 -0.002 0.000 0.264 102 E C -1.940 174.681 176.600 0.034 0.000 1.050 102 E CA -1.728 54.737 56.400 0.108 0.000 0.896 102 E CB 0.432 30.162 29.700 0.049 0.000 0.982 102 E HN 0.001 nan 8.360 nan 0.000 0.424 103 P HA -0.076 nan 4.420 nan 0.000 0.266 103 P C -0.504 176.695 177.300 -0.167 0.000 1.195 103 P CA 0.218 63.053 63.100 -0.441 0.000 0.768 103 P CB 0.137 31.624 31.700 -0.355 0.000 0.838 104 Y N 2.408 122.516 120.300 -0.320 0.000 2.359 104 Y HA 0.067 4.617 4.550 -0.000 0.000 0.330 104 Y C 1.677 177.442 175.900 -0.225 0.000 1.143 104 Y CA -0.392 57.560 58.100 -0.247 0.000 1.318 104 Y CB 0.512 38.797 38.460 -0.291 0.000 1.234 104 Y HN 0.422 nan 8.280 nan 0.000 0.522 105 S N 4.444 119.889 115.700 -0.425 0.000 2.474 105 S HA -0.028 4.441 4.470 -0.002 0.000 0.235 105 S C 1.076 175.335 174.600 -0.568 0.000 0.997 105 S CA 0.816 58.762 58.200 -0.423 0.000 0.949 105 S CB -0.107 62.913 63.200 -0.299 0.000 0.766 105 S HN 0.795 nan 8.310 nan 0.000 0.517 106 R N 0.981 120.857 120.500 -1.039 0.000 2.613 106 R HA 0.278 4.617 4.340 -0.002 0.000 0.361 106 R C -0.907 175.104 176.300 -0.481 0.000 1.072 106 R CA -0.126 55.531 56.100 -0.738 0.000 1.089 106 R CB 0.148 30.026 30.300 -0.703 0.000 1.343 106 R HN 0.308 nan 8.270 nan 0.000 0.571 107 D N 1.234 121.429 120.400 -0.341 0.000 2.316 107 D HA 0.123 4.762 4.640 -0.002 0.000 0.245 107 D C -1.712 174.524 176.300 -0.108 0.000 1.171 107 D CA -2.488 51.482 54.000 -0.050 0.000 0.856 107 D CB 1.758 42.582 40.800 0.040 0.000 1.090 107 D HN -0.140 nan 8.370 nan 0.000 0.476 108 P HA -0.119 nan 4.420 nan 0.000 0.216 108 P C 1.100 178.202 177.300 -0.331 0.000 1.150 108 P CA 1.143 64.138 63.100 -0.175 0.000 0.837 108 P CB 0.227 31.879 31.700 -0.080 0.000 0.786 109 R N -1.132 119.073 120.500 -0.492 0.000 2.148 109 R HA -0.108 4.231 4.340 -0.002 0.000 0.227 109 R C 2.065 178.384 176.300 0.032 0.000 1.103 109 R CA 1.212 57.050 56.100 -0.438 0.000 0.983 109 R CB -0.828 29.125 30.300 -0.577 0.000 0.874 109 R HN 0.211 nan 8.270 nan 0.000 0.451 110 N N 0.986 119.703 118.700 0.028 0.000 2.188 110 N HA -0.105 4.634 4.740 -0.002 0.000 0.184 110 N C 1.575 177.006 175.510 -0.133 0.000 1.018 110 N CA 1.012 54.048 53.050 -0.024 0.000 0.858 110 N CB 0.043 38.468 38.487 -0.104 0.000 0.989 110 N HN 0.010 nan 8.380 nan 0.000 0.426 111 I N 0.906 121.341 120.570 -0.224 0.000 2.226 111 I HA -0.164 4.005 4.170 -0.002 0.000 0.245 111 I C 2.283 178.255 176.117 -0.242 0.000 1.100 111 I CA 1.089 62.171 61.300 -0.362 0.000 1.374 111 I CB -1.863 35.775 38.000 -0.602 0.000 1.057 111 I HN 0.143 nan 8.210 nan 0.000 0.413 112 A N 0.646 123.397 122.820 -0.115 0.000 1.902 112 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 112 A C 2.554 180.141 177.584 0.005 0.000 1.181 112 A CA 1.394 53.424 52.037 -0.011 0.000 0.623 112 A CB -0.631 18.444 19.000 0.125 0.000 0.818 112 A HN 0.281 nan 8.150 nan 0.000 0.443 113 R N -0.168 120.343 120.500 0.017 0.000 2.094 113 R HA -0.165 4.174 4.340 -0.002 0.000 0.239 113 R C 2.209 178.488 176.300 -0.035 0.000 1.137 113 R CA 2.018 58.116 56.100 -0.003 0.000 0.943 113 R CB -0.283 29.990 30.300 -0.045 0.000 0.850 113 R HN 0.536 nan 8.270 nan 0.000 0.433 114 K N -0.420 119.937 120.400 -0.071 0.000 2.057 114 K HA -0.107 4.212 4.320 -0.002 0.000 0.207 114 K C 2.084 178.684 176.600 -0.001 0.000 1.049 114 K CA 1.296 57.546 56.287 -0.062 0.000 0.931 114 K CB -0.132 32.291 32.500 -0.128 0.000 0.714 114 K HN 0.183 nan 8.250 nan 0.000 0.440 115 A N 1.786 124.595 122.820 -0.018 0.000 1.902 115 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 115 A C 1.929 179.592 177.584 0.132 0.000 1.181 115 A CA 1.526 53.604 52.037 0.067 0.000 0.623 115 A CB -0.388 18.638 19.000 0.043 0.000 0.818 115 A HN 0.297 nan 8.150 nan 0.000 0.443 116 E N -0.255 119.990 120.200 0.075 0.000 2.077 116 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 116 E C 1.715 178.350 176.600 0.058 0.000 0.989 116 E CA 1.082 57.520 56.400 0.064 0.000 0.800 116 E CB -0.196 29.516 29.700 0.019 0.000 0.746 116 E HN 0.545 nan 8.360 nan 0.000 0.452 117 N N 0.205 118.937 118.700 0.054 0.000 2.216 117 N HA -0.150 4.589 4.740 -0.002 0.000 0.183 117 N C 1.696 177.251 175.510 0.075 0.000 1.017 117 N CA 0.767 53.844 53.050 0.044 0.000 0.861 117 N CB -0.285 38.217 38.487 0.025 0.000 0.986 117 N HN 0.228 nan 8.380 nan 0.000 0.428 118 Y N 1.831 122.131 120.300 0.001 0.000 2.181 118 Y HA -0.168 4.381 4.550 -0.002 0.000 0.288 118 Y C 2.319 178.237 175.900 0.030 0.000 1.146 118 Y CA 1.033 59.141 58.100 0.012 0.000 1.164 118 Y CB -0.565 37.903 38.460 0.014 0.000 0.982 118 Y HN -0.035 nan 8.280 nan 0.000 0.515 119 L N 0.585 121.819 121.223 0.019 0.000 2.013 119 L HA -0.253 4.086 4.340 -0.002 0.000 0.212 119 L C 2.211 179.022 176.870 -0.098 0.000 1.073 119 L CA 2.093 56.906 54.840 -0.044 0.000 0.753 119 L CB -0.946 41.163 42.059 0.084 0.000 0.890 119 L HN 0.376 nan 8.230 nan 0.000 0.432 120 I N -0.456 120.084 120.570 -0.050 0.000 2.208 120 I HA -0.312 3.857 4.170 -0.002 0.000 0.245 120 I C 2.599 178.667 176.117 -0.081 0.000 1.097 120 I CA 1.573 62.847 61.300 -0.042 0.000 1.363 120 I CB -0.537 37.455 38.000 -0.014 0.000 1.051 120 I HN 0.538 nan 8.210 nan 0.000 0.413 121 S N -0.198 115.427 115.700 -0.124 0.000 2.474 121 S HA -0.152 4.317 4.470 -0.002 0.000 0.235 121 S C 1.954 176.438 174.600 -0.193 0.000 0.997 121 S CA 1.362 59.481 58.200 -0.134 0.000 0.949 121 S CB -0.906 62.230 63.200 -0.106 0.000 0.766 121 S HN 0.605 nan 8.310 nan 0.000 0.517 122 T N -3.209 111.174 114.554 -0.284 0.000 3.067 122 T HA 0.417 4.766 4.350 -0.002 0.000 0.261 122 T C 1.842 176.474 174.700 -0.114 0.000 1.110 122 T CA 0.918 62.871 62.100 -0.244 0.000 1.113 122 T CB -0.634 68.045 68.868 -0.315 0.000 0.917 122 T HN 1.171 nan 8.240 nan 0.000 0.499 123 G N 1.393 110.143 108.800 -0.083 0.000 2.212 123 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.266 123 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.266 123 G C 0.874 175.763 174.900 -0.019 0.000 0.978 123 G CA 0.447 45.524 45.100 -0.039 0.000 0.632 123 G HN 0.579 nan 8.290 nan 0.000 0.537 124 I N 0.776 121.332 120.570 -0.022 0.000 2.179 124 I HA 0.235 4.404 4.170 -0.002 0.000 0.242 124 I C 1.655 177.790 176.117 0.030 0.000 1.088 124 I CA 1.745 63.052 61.300 0.011 0.000 1.357 124 I CB -0.285 37.731 38.000 0.025 0.000 1.051 124 I HN 0.681 nan 8.210 nan 0.000 0.409 125 A N 0.226 123.065 122.820 0.032 0.000 2.581 125 A HA 0.424 4.743 4.320 -0.002 0.000 0.290 125 A C -0.855 176.757 177.584 0.046 0.000 1.119 125 A CA -0.160 51.911 52.037 0.057 0.000 0.670 125 A CB 0.742 19.796 19.000 0.090 0.000 1.280 125 A HN 0.214 nan 8.150 nan 0.000 0.425 126 D N -1.418 119.021 120.400 0.064 0.000 2.479 126 D HA 0.266 4.905 4.640 -0.002 0.000 0.216 126 D C 0.086 176.398 176.300 0.021 0.000 1.110 126 D CA 0.740 54.765 54.000 0.042 0.000 0.841 126 D CB 0.618 41.447 40.800 0.047 0.000 1.040 126 D HN 0.353 nan 8.370 nan 0.000 0.505 127 T N 0.177 114.743 114.554 0.019 0.000 2.971 127 T HA 0.729 5.078 4.350 -0.002 0.000 0.304 127 T C -1.056 173.569 174.700 -0.124 0.000 1.038 127 T CA -0.816 61.208 62.100 -0.127 0.000 1.007 127 T CB 1.890 70.576 68.868 -0.302 0.000 1.055 127 T HN 0.201 nan 8.240 nan 0.000 0.451 128 A N 2.873 125.627 122.820 -0.110 0.000 2.273 128 A HA 0.725 5.044 4.320 -0.002 0.000 0.315 128 A C -1.281 176.299 177.584 -0.007 0.000 1.256 128 A CA -0.626 51.426 52.037 0.025 0.000 0.851 128 A CB 0.252 19.419 19.000 0.279 0.000 1.172 128 A HN 0.774 nan 8.150 nan 0.000 0.508 129 Y N 1.205 121.550 120.300 0.075 0.000 2.326 129 Y HA 0.521 5.070 4.550 -0.002 0.000 0.337 129 Y C -0.441 175.407 175.900 -0.086 0.000 1.023 129 Y CA -0.255 57.891 58.100 0.076 0.000 1.143 129 Y CB 1.113 39.523 38.460 -0.082 0.000 1.183 129 Y HN 0.577 nan 8.280 nan 0.000 0.485 130 F N 1.584 121.631 119.950 0.162 0.000 2.449 130 F HA 0.630 5.156 4.527 -0.001 0.000 0.342 130 F C 0.576 176.409 175.800 0.055 0.000 1.127 130 F CA -0.883 57.087 58.000 -0.051 0.000 0.975 130 F CB 1.888 40.633 39.000 -0.425 0.000 1.146 130 F HN 0.577 nan 8.300 nan 0.000 0.444 131 G N 1.912 110.791 108.800 0.131 0.000 2.478 131 G HA2 0.709 4.668 3.960 -0.002 0.000 0.317 131 G HA3 0.709 4.668 3.960 -0.002 0.000 0.317 131 G C -1.555 173.401 174.900 0.094 0.000 1.259 131 G CA -0.697 44.471 45.100 0.113 0.000 0.933 131 G HN 0.844 nan 8.290 nan 0.000 0.478 132 A N 2.387 125.211 122.820 0.008 0.000 2.401 132 A HA 0.840 5.159 4.320 -0.002 0.000 0.310 132 A C -0.454 177.100 177.584 -0.049 0.000 1.075 132 A CA -0.805 51.275 52.037 0.073 0.000 0.746 132 A CB 1.498 20.624 19.000 0.210 0.000 1.277 132 A HN 0.609 nan 8.150 nan 0.000 0.425 133 E N 1.423 121.656 120.200 0.055 0.000 2.489 133 E HA 0.454 4.803 4.350 -0.002 0.000 0.232 133 E C -0.525 176.101 176.600 0.043 0.000 0.990 133 E CA -0.456 55.952 56.400 0.013 0.000 0.768 133 E CB 1.595 31.337 29.700 0.071 0.000 1.270 133 E HN 0.698 nan 8.360 nan 0.000 0.423 134 A N 3.812 126.701 122.820 0.115 0.000 2.527 134 A HA 0.167 4.486 4.320 -0.002 0.000 0.313 134 A C 0.110 178.000 177.584 0.510 0.000 1.410 134 A CA -0.378 51.873 52.037 0.356 0.000 1.060 134 A CB -0.020 19.277 19.000 0.496 0.000 1.137 134 A HN 0.512 nan 8.150 nan 0.000 0.542 135 E N 0.902 121.241 120.200 0.232 0.000 2.374 135 E HA 0.560 4.909 4.350 -0.002 0.000 0.260 135 E C -0.544 176.052 176.600 -0.008 0.000 1.101 135 E CA 0.122 56.522 56.400 0.001 0.000 0.907 135 E CB 0.805 30.422 29.700 -0.139 0.000 1.014 135 E HN 0.695 nan 8.360 nan 0.000 0.427 136 F N -1.594 118.098 119.950 -0.430 0.000 2.713 136 F HA 0.486 5.012 4.527 -0.001 0.000 0.311 136 F C -1.677 173.705 175.800 -0.698 0.000 1.141 136 F CA -1.314 56.270 58.000 -0.694 0.000 0.939 136 F CB 0.837 39.081 39.000 -1.259 0.000 1.325 136 F HN 0.245 nan 8.300 nan 0.000 0.453 137 Y N 1.859 121.907 120.300 -0.420 0.000 2.341 137 Y HA 0.623 5.172 4.550 -0.002 0.000 0.337 137 Y C -0.031 175.498 175.900 -0.619 0.000 1.014 137 Y CA -0.799 56.886 58.100 -0.693 0.000 1.111 137 Y CB 1.827 39.587 38.460 -1.167 0.000 1.194 137 Y HN 0.482 nan 8.280 nan 0.000 0.462 138 I N 5.651 125.958 120.570 -0.438 0.000 2.276 138 I HA 0.147 4.316 4.170 -0.002 0.000 0.290 138 I C -0.764 175.289 176.117 -0.107 0.000 1.109 138 I CA -0.174 60.966 61.300 -0.266 0.000 1.229 138 I CB -0.348 37.440 38.000 -0.353 0.000 1.452 138 I HN 0.369 nan 8.210 nan 0.000 0.497 139 F N 3.445 123.470 119.950 0.125 0.000 2.362 139 F HA 0.245 4.771 4.527 -0.002 0.000 0.311 139 F C 1.466 177.360 175.800 0.157 0.000 1.161 139 F CA -0.564 57.540 58.000 0.172 0.000 1.085 139 F CB 0.476 39.580 39.000 0.173 0.000 1.311 139 F HN 0.338 nan 8.300 nan 0.000 0.524 140 D N -0.960 119.675 120.400 0.391 0.000 2.379 140 D HA 0.083 4.722 4.640 -0.002 0.000 0.218 140 D C 0.069 176.460 176.300 0.151 0.000 1.006 140 D CA 0.855 54.987 54.000 0.220 0.000 0.893 140 D CB 0.339 41.251 40.800 0.186 0.000 1.019 140 D HN 0.362 nan 8.370 nan 0.000 0.503 141 S N -0.960 114.840 115.700 0.168 0.000 2.565 141 S HA 0.610 5.079 4.470 -0.002 0.000 0.269 141 S C -1.326 173.336 174.600 0.104 0.000 1.153 141 S CA -0.859 57.409 58.200 0.113 0.000 0.835 141 S CB 2.430 65.674 63.200 0.074 0.000 1.122 141 S HN -0.074 nan 8.310 nan 0.000 0.462 142 V N 1.347 121.331 119.914 0.118 0.000 2.969 142 V HA 0.903 5.022 4.120 -0.002 0.000 0.304 142 V C -1.286 174.873 176.094 0.109 0.000 1.192 142 V CA 0.436 62.819 62.300 0.137 0.000 0.962 142 V CB 1.919 33.879 31.823 0.228 0.000 1.045 142 V HN 1.832 nan 8.190 nan 0.000 0.428 143 S N 5.336 121.107 115.700 0.119 0.000 2.579 143 S HA 0.989 5.458 4.470 -0.002 0.000 0.272 143 S C -1.108 173.381 174.600 -0.184 0.000 1.141 143 S CA -0.632 57.537 58.200 -0.051 0.000 0.843 143 S CB 2.013 65.292 63.200 0.132 0.000 1.122 143 S HN 1.966 nan 8.310 nan 0.000 0.468 144 F N -1.108 118.522 119.950 -0.534 0.000 2.725 144 F HA 0.831 5.357 4.527 -0.002 0.000 0.309 144 F C -1.611 173.772 175.800 -0.696 0.000 1.132 144 F CA -0.845 56.555 58.000 -1.000 0.000 0.957 144 F CB 0.637 39.382 39.000 -0.425 0.000 1.286 144 F HN 0.817 nan 8.300 nan 0.000 0.440 145 D N 0.125 120.246 120.400 -0.464 0.000 2.759 145 D HA 0.697 5.336 4.640 -0.002 0.000 0.321 145 D C -1.648 174.668 176.300 0.026 0.000 1.267 145 D CA -0.770 53.203 54.000 -0.046 0.000 0.933 145 D CB 1.685 42.516 40.800 0.051 0.000 1.431 145 D HN 0.732 nan 8.370 nan 0.000 0.504 146 S N -0.815 114.919 115.700 0.057 0.000 2.706 146 S HA 0.617 5.086 4.470 -0.002 0.000 0.270 146 S C -1.241 173.387 174.600 0.046 0.000 1.163 146 S CA -0.683 57.545 58.200 0.046 0.000 1.042 146 S CB 0.362 63.581 63.200 0.032 0.000 1.079 146 S HN 0.516 nan 8.310 nan 0.000 0.474 147 R N 1.737 122.265 120.500 0.047 0.000 2.950 147 R HA 0.761 5.100 4.340 -0.002 0.000 0.253 147 R C 1.270 177.593 176.300 0.037 0.000 1.168 147 R CA -0.387 55.736 56.100 0.040 0.000 1.014 147 R CB 0.563 30.887 30.300 0.040 0.000 1.228 147 R HN 0.564 nan 8.270 nan 0.000 0.487 148 A N 0.938 123.779 122.820 0.035 0.000 1.930 148 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 148 A C 1.211 178.824 177.584 0.049 0.000 1.175 148 A CA 1.840 53.902 52.037 0.042 0.000 0.627 148 A CB -0.481 18.541 19.000 0.036 0.000 0.815 148 A HN 0.783 nan 8.150 nan 0.000 0.443 149 N N -1.029 117.690 118.700 0.031 0.000 2.184 149 N HA 0.301 5.040 4.740 -0.002 0.000 0.206 149 N C 0.352 175.839 175.510 -0.039 0.000 1.151 149 N CA 0.928 53.990 53.050 0.020 0.000 0.878 149 N CB 0.632 39.130 38.487 0.018 0.000 1.014 149 N HN 0.422 nan 8.380 nan 0.000 0.512 150 G N -1.024 107.755 108.800 -0.035 0.000 2.579 150 G HA2 0.451 4.410 3.960 -0.002 0.000 0.292 150 G HA3 0.451 4.410 3.960 -0.002 0.000 0.292 150 G C -2.111 172.788 174.900 -0.002 0.000 1.484 150 G CA -0.404 44.652 45.100 -0.074 0.000 0.813 150 G HN 0.153 nan 8.290 nan 0.000 0.515 151 S N -0.981 114.724 115.700 0.008 0.000 2.550 151 S HA 0.879 5.348 4.470 -0.002 0.000 0.270 151 S C -1.523 173.172 174.600 0.158 0.000 1.145 151 S CA -0.590 57.656 58.200 0.077 0.000 0.852 151 S CB 1.227 64.443 63.200 0.027 0.000 1.119 151 S HN 1.854 nan 8.310 nan 0.000 0.465 152 F N 2.182 122.141 119.950 0.014 0.000 2.693 152 F HA 0.844 5.370 4.527 -0.002 0.000 0.309 152 F C -1.770 174.114 175.800 0.141 0.000 1.129 152 F CA -1.122 56.880 58.000 0.003 0.000 0.948 152 F CB 0.792 39.756 39.000 -0.061 0.000 1.315 152 F HN 0.709 nan 8.300 nan 0.000 0.447 153 Y N -0.203 120.046 120.300 -0.084 0.000 2.588 153 Y HA 0.813 5.362 4.550 -0.002 0.000 0.343 153 Y C -1.725 174.233 175.900 0.096 0.000 1.065 153 Y CA -1.102 56.901 58.100 -0.162 0.000 1.038 153 Y CB 2.139 40.511 38.460 -0.148 0.000 1.297 153 Y HN 0.975 nan 8.280 nan 0.000 0.467 154 E N 2.393 122.649 120.200 0.092 0.000 2.343 154 E HA 0.496 4.845 4.350 -0.002 0.000 0.286 154 E C -1.858 174.738 176.600 -0.008 0.000 0.915 154 E CA -0.858 55.505 56.400 -0.062 0.000 0.784 154 E CB 2.618 32.318 29.700 0.002 0.000 1.251 154 E HN 0.864 nan 8.360 nan 0.000 0.407 155 V N 0.600 120.409 119.914 -0.175 0.000 2.732 155 V HA 0.792 4.911 4.120 -0.002 0.000 0.310 155 V C -0.413 175.465 176.094 -0.360 0.000 1.053 155 V CA -0.499 61.573 62.300 -0.380 0.000 0.957 155 V CB 1.859 33.165 31.823 -0.862 0.000 1.018 155 V HN 0.667 nan 8.190 nan 0.000 0.452 156 D N 0.983 121.265 120.400 -0.197 0.000 2.661 156 D HA 0.847 5.486 4.640 -0.002 0.000 0.228 156 D C -0.989 175.495 176.300 0.308 0.000 1.210 156 D CA 0.296 54.404 54.000 0.181 0.000 0.826 156 D CB 2.345 43.259 40.800 0.190 0.000 1.542 156 D HN 1.272 nan 8.370 nan 0.000 0.447 157 A N 2.324 125.421 122.820 0.460 0.000 2.566 157 A HA 0.363 4.682 4.320 -0.002 0.000 0.297 157 A C 0.577 178.278 177.584 0.194 0.000 1.059 157 A CA -0.674 51.602 52.037 0.397 0.000 0.691 157 A CB 0.739 20.090 19.000 0.585 0.000 1.282 157 A HN 0.640 nan 8.150 nan 0.000 0.401 158 I N 1.822 122.491 120.570 0.166 0.000 2.264 158 I HA -0.225 3.944 4.170 -0.002 0.000 0.248 158 I C 2.044 178.150 176.117 -0.019 0.000 1.111 158 I CA 2.529 63.857 61.300 0.047 0.000 1.382 158 I CB 0.210 38.226 38.000 0.026 0.000 1.060 158 I HN 0.754 nan 8.210 nan 0.000 0.418 159 S N 0.179 115.922 115.700 0.072 0.000 2.603 159 S HA 0.157 4.626 4.470 -0.002 0.000 0.220 159 S C 1.196 175.729 174.600 -0.112 0.000 0.967 159 S CA 0.009 58.246 58.200 0.063 0.000 0.920 159 S CB -0.845 62.534 63.200 0.299 0.000 0.773 159 S HN 0.464 nan 8.310 nan 0.000 0.529 160 G N 0.617 109.149 108.800 -0.446 0.000 2.340 160 G HA2 0.110 4.070 3.960 -0.002 0.000 0.245 160 G HA3 0.110 4.070 3.960 -0.002 0.000 0.245 160 G C 0.364 174.648 174.900 -1.026 0.000 1.294 160 G CA -0.650 43.662 45.100 -1.313 0.000 0.896 160 G HN 0.513 nan 8.290 nan 0.000 0.522 161 W N 2.788 123.575 121.300 -0.855 0.000 2.421 161 W HA -0.100 4.558 4.660 -0.002 0.000 0.270 161 W C 1.549 177.934 176.519 -0.224 0.000 1.233 161 W CA 0.941 58.017 57.345 -0.449 0.000 1.226 161 W CB 0.080 29.272 29.460 -0.446 0.000 1.121 161 W HN 0.917 nan 8.180 nan 0.000 0.579 162 W N 0.515 121.858 121.300 0.072 0.000 2.611 162 W HA -0.013 4.646 4.660 -0.002 0.000 0.251 162 W C 1.039 177.515 176.519 -0.071 0.000 1.265 162 W CA 0.794 58.162 57.345 0.037 0.000 1.295 162 W CB -1.512 28.014 29.460 0.111 0.000 1.129 162 W HN -0.245 nan 8.180 nan 0.000 0.630 163 N N 0.570 119.056 118.700 -0.357 0.000 2.230 163 N HA -0.035 4.704 4.740 -0.002 0.000 0.202 163 N C 1.600 176.933 175.510 -0.295 0.000 1.119 163 N CA 1.307 54.212 53.050 -0.243 0.000 0.851 163 N CB -0.185 38.140 38.487 -0.270 0.000 0.990 163 N HN 0.384 nan 8.380 nan 0.000 0.497 164 T N -2.900 111.373 114.554 -0.469 0.000 2.881 164 T HA -0.080 4.269 4.350 -0.002 0.000 0.270 164 T C 1.808 176.321 174.700 -0.312 0.000 1.068 164 T CA 1.336 63.121 62.100 -0.526 0.000 1.131 164 T CB -0.371 67.934 68.868 -0.939 0.000 0.871 164 T HN 0.143 nan 8.240 nan 0.000 0.479 165 G N 0.782 109.446 108.800 -0.227 0.000 3.042 165 G HA2 0.507 4.466 3.960 -0.002 0.000 0.212 165 G HA3 0.507 4.466 3.960 -0.002 0.000 0.212 165 G C 0.536 175.382 174.900 -0.091 0.000 1.166 165 G CA -0.016 45.002 45.100 -0.135 0.000 0.767 165 G HN 0.842 nan 8.290 nan 0.000 0.546 166 A N 0.357 123.121 122.820 -0.092 0.000 2.520 166 A HA 0.589 4.908 4.320 -0.002 0.000 0.245 166 A C 1.761 179.314 177.584 -0.053 0.000 1.072 166 A CA 0.515 52.519 52.037 -0.056 0.000 0.761 166 A CB 0.593 19.564 19.000 -0.048 0.000 1.004 166 A HN 0.673 nan 8.150 nan 0.000 0.499 167 A N 2.517 125.314 122.820 -0.037 0.000 1.902 167 A HA 0.253 4.572 4.320 -0.002 0.000 0.217 167 A C 1.398 178.964 177.584 -0.030 0.000 1.181 167 A CA 2.068 54.085 52.037 -0.033 0.000 0.623 167 A CB -0.570 18.415 19.000 -0.026 0.000 0.818 167 A HN 1.678 nan 8.150 nan 0.000 0.443 168 T N -3.913 110.626 114.554 -0.026 0.000 2.841 168 T HA 0.544 4.893 4.350 -0.002 0.000 0.296 168 T C -0.833 173.854 174.700 -0.021 0.000 1.166 168 T CA -0.993 61.093 62.100 -0.023 0.000 1.007 168 T CB 1.505 70.362 68.868 -0.018 0.000 1.253 168 T HN 0.095 nan 8.240 nan 0.000 0.511 169 E N 0.138 120.327 120.200 -0.019 0.000 2.391 169 E HA 0.455 4.804 4.350 -0.002 0.000 0.255 169 E C 1.605 178.203 176.600 -0.004 0.000 1.187 169 E CA 0.067 56.459 56.400 -0.012 0.000 0.941 169 E CB 0.524 30.216 29.700 -0.014 0.000 1.010 169 E HN 0.854 nan 8.360 nan 0.000 0.458 170 A N 1.517 124.340 122.820 0.005 0.000 1.978 170 A HA -0.216 4.103 4.320 -0.002 0.000 0.220 170 A C 1.309 178.892 177.584 -0.002 0.000 1.170 170 A CA 2.123 54.164 52.037 0.007 0.000 0.636 170 A CB -0.477 18.534 19.000 0.019 0.000 0.810 170 A HN 0.597 nan 8.150 nan 0.000 0.448 171 D N -2.351 118.046 120.400 -0.006 0.000 2.349 171 D HA 0.260 4.899 4.640 -0.002 0.000 0.224 171 D C 1.180 177.473 176.300 -0.012 0.000 1.029 171 D CA 1.019 55.013 54.000 -0.010 0.000 0.879 171 D CB -0.514 40.278 40.800 -0.012 0.000 0.906 171 D HN 0.826 nan 8.370 nan 0.000 0.528 172 G N 0.281 109.074 108.800 -0.011 0.000 2.195 172 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.246 172 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.246 172 G C 0.424 175.316 174.900 -0.014 0.000 0.984 172 G CA 0.366 45.458 45.100 -0.013 0.000 0.633 172 G HN 0.804 nan 8.290 nan 0.000 0.525 173 S N 0.650 116.342 115.700 -0.015 0.000 2.600 173 S HA 0.651 5.120 4.470 -0.002 0.000 0.265 173 S C -2.088 172.502 174.600 -0.017 0.000 1.325 173 S CA -0.933 57.258 58.200 -0.016 0.000 1.002 173 S CB 1.671 64.861 63.200 -0.017 0.000 0.921 173 S HN 0.168 nan 8.310 nan 0.000 0.554 174 P HA 0.185 nan 4.420 nan 0.000 0.269 174 P C -0.547 176.741 177.300 -0.021 0.000 1.209 174 P CA -0.373 62.716 63.100 -0.018 0.000 0.776 174 P CB 0.256 31.948 31.700 -0.014 0.000 0.876 175 N N 2.552 121.236 118.700 -0.028 0.000 2.431 175 N HA 0.013 4.752 4.740 -0.002 0.000 0.265 175 N C 0.407 175.904 175.510 -0.023 0.000 1.184 175 N CA 0.307 53.336 53.050 -0.036 0.000 0.943 175 N CB 0.019 38.472 38.487 -0.056 0.000 1.080 175 N HN 0.244 nan 8.380 nan 0.000 0.477 176 R N 2.515 123.012 120.500 -0.005 0.000 2.468 176 R HA 0.212 4.551 4.340 -0.002 0.000 0.280 176 R C 1.052 177.404 176.300 0.086 0.000 0.963 176 R CA 0.129 56.249 56.100 0.034 0.000 1.083 176 R CB -0.003 30.319 30.300 0.036 0.000 1.200 176 R HN 0.824 nan 8.270 nan 0.000 0.541 177 G N 0.905 109.717 108.800 0.020 0.000 2.562 177 G HA2 -0.384 3.575 3.960 -0.002 0.000 0.250 177 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.250 177 G C -0.180 174.785 174.900 0.108 0.000 1.269 177 G CA 0.032 45.124 45.100 -0.014 0.000 0.919 177 G HN 0.405 nan 8.290 nan 0.000 0.574 178 Y N -0.289 120.010 120.300 -0.003 0.000 3.825 178 Y HA -0.216 4.333 4.550 -0.002 0.000 0.221 178 Y C 1.516 177.438 175.900 0.037 0.000 1.195 178 Y CA 1.631 59.745 58.100 0.022 0.000 1.699 178 Y CB -1.527 36.931 38.460 -0.004 0.000 1.531 178 Y HN 0.659 nan 8.280 nan 0.000 0.640 179 K N -0.170 120.311 120.400 0.135 0.000 2.138 179 K HA 0.537 4.856 4.320 -0.002 0.000 0.251 179 K C 0.178 176.946 176.600 0.279 0.000 1.015 179 K CA -0.611 55.758 56.287 0.136 0.000 0.917 179 K CB 1.126 33.615 32.500 -0.019 0.000 1.021 179 K HN -0.094 nan 8.250 nan 0.000 0.485 180 V N 2.755 122.800 119.914 0.218 0.000 2.432 180 V HA 0.184 4.303 4.120 -0.002 0.000 0.275 180 V C 0.372 176.506 176.094 0.067 0.000 1.043 180 V CA -0.572 61.805 62.300 0.128 0.000 0.925 180 V CB 0.979 32.863 31.823 0.101 0.000 0.985 180 V HN 0.628 nan 8.190 nan 0.000 0.466 181 R N 3.063 123.409 120.500 -0.256 0.000 2.643 181 R HA 0.207 4.546 4.340 -0.002 0.000 0.270 181 R C 0.067 176.158 176.300 -0.349 0.000 1.061 181 R CA -0.587 55.065 56.100 -0.746 0.000 1.107 181 R CB 0.251 30.057 30.300 -0.824 0.000 0.999 181 R HN 0.668 nan 8.270 nan 0.000 0.460 182 H N 3.837 122.760 119.070 -0.246 0.000 3.034 182 H HA -0.058 4.497 4.556 -0.002 0.000 0.324 182 H C 0.571 175.883 175.328 -0.027 0.000 1.015 182 H CA 0.676 56.716 56.048 -0.013 0.000 1.429 182 H CB 0.526 30.307 29.762 0.032 0.000 1.429 182 H HN 0.531 nan 8.280 nan 0.000 0.585 183 K N 1.260 121.780 120.400 0.200 0.000 3.349 183 K HA -0.163 4.156 4.320 -0.002 0.000 0.310 183 K C 0.978 177.608 176.600 0.050 0.000 1.267 183 K CA 1.050 57.413 56.287 0.126 0.000 0.920 183 K CB -1.660 30.892 32.500 0.086 0.000 1.240 183 K HN 0.856 nan 8.250 nan 0.000 0.453 184 G N -0.234 108.578 108.800 0.020 0.000 3.651 184 G HA2 0.338 4.297 3.960 -0.002 0.000 0.279 184 G HA3 0.338 4.297 3.960 -0.002 0.000 0.279 184 G C 1.040 175.935 174.900 -0.008 0.000 1.024 184 G CA 0.374 45.457 45.100 -0.028 0.000 0.813 184 G HN 0.287 nan 8.290 nan 0.000 0.518 185 G N -0.348 108.485 108.800 0.055 0.000 2.880 185 G HA2 0.091 4.050 3.960 -0.002 0.000 0.209 185 G HA3 0.091 4.050 3.960 -0.002 0.000 0.209 185 G C 0.065 175.013 174.900 0.080 0.000 1.157 185 G CA -0.181 44.901 45.100 -0.030 0.000 0.779 185 G HN 0.382 nan 8.290 nan 0.000 0.539 186 Y N 1.864 122.156 120.300 -0.014 0.000 2.491 186 Y HA 0.501 5.050 4.550 -0.002 0.000 0.334 186 Y C -1.147 174.562 175.900 -0.319 0.000 0.969 186 Y CA -1.839 56.182 58.100 -0.131 0.000 1.241 186 Y CB 0.326 38.645 38.460 -0.234 0.000 1.105 186 Y HN 0.073 nan 8.280 nan 0.000 0.503 187 F N 5.998 125.930 119.950 -0.031 0.000 3.065 187 F HA 0.463 4.989 4.527 -0.002 0.000 0.383 187 F C -2.995 172.747 175.800 -0.097 0.000 1.259 187 F CA -3.654 54.259 58.000 -0.144 0.000 1.217 187 F CB -1.198 37.610 39.000 -0.320 0.000 2.042 187 F HN 0.185 nan 8.300 nan 0.000 0.641 188 P HA 0.233 nan 4.420 nan 0.000 0.269 188 P C 0.267 177.595 177.300 0.048 0.000 1.215 188 P CA -0.117 63.033 63.100 0.085 0.000 0.780 188 P CB 1.698 33.428 31.700 0.051 0.000 0.898 189 V N -0.770 119.163 119.914 0.032 0.000 3.237 189 V HA 0.404 4.523 4.120 -0.002 0.000 0.305 189 V C 0.629 176.721 176.094 -0.003 0.000 1.096 189 V CA -0.793 61.508 62.300 0.002 0.000 1.130 189 V CB -0.840 30.978 31.823 -0.008 0.000 1.048 189 V HN 0.783 nan 8.190 nan 0.000 0.484 190 A N 2.963 125.767 122.820 -0.028 0.000 2.520 190 A HA 0.471 4.790 4.320 -0.002 0.000 0.235 190 A C -0.818 176.693 177.584 -0.122 0.000 1.065 190 A CA -0.330 51.667 52.037 -0.065 0.000 0.764 190 A CB -0.613 18.345 19.000 -0.071 0.000 1.002 190 A HN 0.949 nan 8.150 nan 0.000 0.502 191 P HA 0.022 nan 4.420 nan 0.000 0.249 191 P C 0.936 178.170 177.300 -0.110 0.000 1.229 191 P CA 0.041 62.975 63.100 -0.278 0.000 0.788 191 P CB 0.132 31.495 31.700 -0.561 0.000 1.072 192 N N 0.616 119.339 118.700 0.039 0.000 2.061 192 N HA -0.138 4.601 4.740 -0.002 0.000 0.193 192 N C 0.415 175.952 175.510 0.046 0.000 1.030 192 N CA 1.302 54.432 53.050 0.134 0.000 0.856 192 N CB -0.539 38.025 38.487 0.129 0.000 1.023 192 N HN 0.152 nan 8.380 nan 0.000 0.424 193 D N 1.344 121.756 120.400 0.021 0.000 2.374 193 D HA 0.053 4.692 4.640 -0.002 0.000 0.240 193 D C 0.291 176.620 176.300 0.048 0.000 1.229 193 D CA 0.187 54.238 54.000 0.086 0.000 0.895 193 D CB 0.412 41.267 40.800 0.091 0.000 1.046 193 D HN 0.184 nan 8.370 nan 0.000 0.498 194 Q N 2.725 122.517 119.800 -0.014 0.000 2.280 194 Q HA 0.004 4.343 4.340 -0.002 0.000 0.201 194 Q C -0.038 175.654 176.000 -0.513 0.000 0.890 194 Q CA 0.219 55.824 55.803 -0.330 0.000 0.947 194 Q CB 0.511 28.952 28.738 -0.495 0.000 1.081 194 Q HN 0.624 nan 8.270 nan 0.000 0.502 195 Y N -1.706 118.647 120.300 0.088 0.000 2.682 195 Y HA 0.114 4.663 4.550 -0.002 0.000 0.251 195 Y C 1.590 177.512 175.900 0.037 0.000 1.172 195 Y CA -0.328 57.804 58.100 0.054 0.000 1.186 195 Y CB 0.500 38.979 38.460 0.031 0.000 1.216 195 Y HN -0.133 nan 8.280 nan 0.000 0.540 196 V N 0.019 120.002 119.914 0.116 0.000 2.255 196 V HA -0.301 3.818 4.120 -0.002 0.000 0.247 196 V C 1.755 177.881 176.094 0.055 0.000 1.051 196 V CA 2.357 64.700 62.300 0.072 0.000 1.018 196 V CB -0.197 31.643 31.823 0.028 0.000 0.641 196 V HN 0.348 nan 8.190 nan 0.000 0.445 197 D N -0.361 120.061 120.400 0.036 0.000 2.117 197 D HA -0.121 4.518 4.640 -0.002 0.000 0.198 197 D C 1.924 178.253 176.300 0.048 0.000 0.982 197 D CA 0.990 55.007 54.000 0.029 0.000 0.828 197 D CB -0.316 40.490 40.800 0.010 0.000 0.967 197 D HN 0.310 nan 8.370 nan 0.000 0.464 198 L N 1.077 122.346 121.223 0.076 0.000 2.046 198 L HA -0.087 4.252 4.340 -0.002 0.000 0.208 198 L C 2.048 178.972 176.870 0.089 0.000 1.077 198 L CA 1.662 56.558 54.840 0.093 0.000 0.747 198 L CB -0.275 41.873 42.059 0.148 0.000 0.896 198 L HN -0.119 nan 8.230 nan 0.000 0.432 199 R N -0.641 119.920 120.500 0.101 0.000 2.148 199 R HA -0.115 4.224 4.340 -0.002 0.000 0.227 199 R C 1.770 178.107 176.300 0.061 0.000 1.103 199 R CA 1.099 57.251 56.100 0.086 0.000 0.983 199 R CB -0.338 30.008 30.300 0.076 0.000 0.874 199 R HN 0.424 nan 8.270 nan 0.000 0.451 200 D N 0.722 121.152 120.400 0.050 0.000 2.144 200 D HA -0.118 4.521 4.640 -0.002 0.000 0.199 200 D C 1.615 177.933 176.300 0.031 0.000 0.984 200 D CA 1.263 55.284 54.000 0.035 0.000 0.834 200 D CB 0.074 40.889 40.800 0.025 0.000 0.955 200 D HN 0.147 nan 8.370 nan 0.000 0.465 201 K N -0.208 120.213 120.400 0.035 0.000 2.097 201 K HA -0.019 4.300 4.320 -0.002 0.000 0.205 201 K C 2.241 178.857 176.600 0.026 0.000 1.050 201 K CA 0.760 57.066 56.287 0.031 0.000 0.938 201 K CB -0.050 32.475 32.500 0.041 0.000 0.718 201 K HN 0.130 nan 8.250 nan 0.000 0.442 202 M N 0.596 120.213 119.600 0.028 0.000 2.086 202 M HA -0.187 4.292 4.480 -0.002 0.000 0.261 202 M C 2.097 178.393 176.300 -0.007 0.000 1.067 202 M CA 1.601 56.901 55.300 0.001 0.000 1.116 202 M CB -0.317 32.286 32.600 0.006 0.000 1.348 202 M HN 0.104 nan 8.290 nan 0.000 0.407 203 L N -0.804 120.433 121.223 0.023 0.000 2.083 203 L HA -0.194 4.145 4.340 -0.002 0.000 0.209 203 L C 2.480 179.361 176.870 0.018 0.000 1.083 203 L CA 1.259 56.117 54.840 0.030 0.000 0.752 203 L CB -0.844 41.242 42.059 0.045 0.000 0.899 203 L HN 0.319 nan 8.230 nan 0.000 0.433 204 T N -0.821 113.740 114.554 0.012 0.000 2.777 204 T HA -0.109 4.240 4.350 -0.002 0.000 0.266 204 T C 1.705 176.399 174.700 -0.010 0.000 1.040 204 T CA 1.195 63.299 62.100 0.006 0.000 1.141 204 T CB -0.215 68.655 68.868 0.003 0.000 0.868 204 T HN 0.260 nan 8.240 nan 0.000 0.444 205 N N 1.303 119.985 118.700 -0.030 0.000 2.166 205 N HA 0.018 4.757 4.740 -0.002 0.000 0.186 205 N C 1.811 177.292 175.510 -0.048 0.000 1.019 205 N CA 0.803 53.810 53.050 -0.072 0.000 0.856 205 N CB -0.499 37.934 38.487 -0.091 0.000 0.993 205 N HN 0.353 nan 8.380 nan 0.000 0.426 206 L N 0.339 121.530 121.223 -0.054 0.000 2.056 206 L HA -0.044 4.295 4.340 -0.002 0.000 0.207 206 L C 2.120 179.075 176.870 0.141 0.000 1.078 206 L CA 0.733 55.534 54.840 -0.065 0.000 0.749 206 L CB -0.322 41.574 42.059 -0.271 0.000 0.901 206 L HN 0.085 nan 8.230 nan 0.000 0.433 207 I N 0.195 120.816 120.570 0.085 0.000 2.163 207 I HA -0.296 3.873 4.170 -0.002 0.000 0.243 207 I C 1.814 177.974 176.117 0.073 0.000 1.085 207 I CA 1.191 62.547 61.300 0.094 0.000 1.347 207 I CB -0.378 37.655 38.000 0.056 0.000 1.044 207 I HN 0.344 nan 8.210 nan 0.000 0.408 208 N N 0.226 118.949 118.700 0.038 0.000 2.550 208 N HA -0.057 4.682 4.740 -0.002 0.000 0.186 208 N C 1.193 176.714 175.510 0.018 0.000 1.110 208 N CA 0.654 53.711 53.050 0.011 0.000 0.912 208 N CB 0.005 38.478 38.487 -0.024 0.000 0.968 208 N HN 0.177 nan 8.380 nan 0.000 0.448 209 S N -1.006 114.743 115.700 0.082 0.000 2.568 209 S HA 0.321 4.790 4.470 -0.002 0.000 0.232 209 S C 1.232 175.866 174.600 0.057 0.000 0.975 209 S CA 0.139 58.398 58.200 0.099 0.000 0.949 209 S CB 0.579 63.908 63.200 0.216 0.000 0.829 209 S HN 0.492 nan 8.310 nan 0.000 0.479 210 G N 1.262 110.088 108.800 0.044 0.000 2.157 210 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.248 210 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.248 210 G C -0.034 174.813 174.900 -0.088 0.000 0.979 210 G CA -0.455 44.616 45.100 -0.049 0.000 0.650 210 G HN 0.447 nan 8.290 nan 0.000 0.529 211 F N 0.355 120.279 119.950 -0.044 0.000 2.471 211 F HA 0.541 5.067 4.527 -0.002 0.000 0.353 211 F C 1.308 177.111 175.800 0.006 0.000 1.113 211 F CA -0.282 57.698 58.000 -0.034 0.000 1.262 211 F CB 0.691 39.663 39.000 -0.046 0.000 1.146 211 F HN -0.025 nan 8.300 nan 0.000 0.578 212 I N 5.021 125.706 120.570 0.191 0.000 2.297 212 I HA 0.121 4.290 4.170 -0.002 0.000 0.291 212 I C -0.556 175.674 176.117 0.189 0.000 1.033 212 I CA -0.364 61.011 61.300 0.126 0.000 1.253 212 I CB 0.413 38.429 38.000 0.026 0.000 1.396 212 I HN 0.211 nan 8.210 nan 0.000 0.476 213 L N 6.862 128.180 121.223 0.159 0.000 2.375 213 L HA 0.339 4.678 4.340 -0.002 0.000 0.271 213 L C 0.980 177.916 176.870 0.110 0.000 1.107 213 L CA 0.403 55.341 54.840 0.163 0.000 0.806 213 L CB 1.386 43.525 42.059 0.133 0.000 1.146 213 L HN 0.700 nan 8.230 nan 0.000 0.447 214 E N 1.296 121.562 120.200 0.110 0.000 2.378 214 E HA 0.107 4.456 4.350 -0.002 0.000 0.200 214 E C -0.422 176.224 176.600 0.076 0.000 0.882 214 E CA 0.089 56.535 56.400 0.076 0.000 1.061 214 E CB 1.146 30.883 29.700 0.062 0.000 1.049 214 E HN 0.583 nan 8.360 nan 0.000 0.494 215 K N -0.488 119.969 120.400 0.096 0.000 2.607 215 K HA 0.640 4.959 4.320 -0.002 0.000 0.287 215 K C -0.973 175.692 176.600 0.108 0.000 0.996 215 K CA -1.054 55.294 56.287 0.102 0.000 0.876 215 K CB 1.907 34.481 32.500 0.124 0.000 1.496 215 K HN 0.057 nan 8.250 nan 0.000 0.415 216 G N 0.938 109.791 108.800 0.089 0.000 2.638 216 G HA2 0.718 4.677 3.960 -0.002 0.000 0.302 216 G HA3 0.718 4.677 3.960 -0.002 0.000 0.302 216 G C -1.753 173.177 174.900 0.051 0.000 1.365 216 G CA -0.605 44.516 45.100 0.035 0.000 0.987 216 G HN 0.994 nan 8.290 nan 0.000 0.495 217 H N -1.111 117.944 119.070 -0.025 0.000 3.003 217 H HA 0.525 5.080 4.556 -0.001 0.000 0.327 217 H C -1.173 174.148 175.328 -0.012 0.000 1.353 217 H CA -1.043 54.977 56.048 -0.046 0.000 1.142 217 H CB 0.976 30.680 29.762 -0.095 0.000 1.864 217 H HN 0.509 nan 8.280 nan 0.000 0.529 218 H N 1.195 120.327 119.070 0.103 0.000 2.732 218 H HA 0.192 4.747 4.556 -0.001 0.000 0.351 218 H C -0.257 175.192 175.328 0.200 0.000 1.090 218 H CA 0.394 56.478 56.048 0.059 0.000 1.431 218 H CB 0.958 30.792 29.762 0.120 0.000 1.447 218 H HN 0.679 nan 8.280 nan 0.000 0.582 219 E N 2.458 122.777 120.200 0.197 0.000 2.284 219 E HA 0.089 4.438 4.350 -0.002 0.000 0.255 219 E C 1.502 178.326 176.600 0.372 0.000 1.052 219 E CA -0.761 55.822 56.400 0.304 0.000 0.904 219 E CB 1.663 31.362 29.700 -0.002 0.000 1.217 219 E HN 0.409 nan 8.360 nan 0.000 0.438 220 V N 0.455 120.544 119.914 0.291 0.000 2.392 220 V HA -0.170 3.949 4.120 -0.002 0.000 0.249 220 V C 1.300 177.530 176.094 0.228 0.000 1.059 220 V CA 1.932 64.365 62.300 0.223 0.000 1.051 220 V CB -0.730 31.166 31.823 0.122 0.000 0.658 220 V HN 0.631 nan 8.190 nan 0.000 0.455 221 G N -0.163 108.768 108.800 0.218 0.000 2.442 221 G HA2 0.302 4.261 3.960 -0.002 0.000 0.249 221 G HA3 0.302 4.261 3.960 -0.002 0.000 0.249 221 G C 0.103 175.265 174.900 0.436 0.000 1.263 221 G CA 0.297 45.614 45.100 0.361 0.000 0.846 221 G HN 0.312 nan 8.290 nan 0.000 0.555 222 S N 0.378 116.351 115.700 0.455 0.000 2.584 222 S HA 0.446 4.915 4.470 -0.002 0.000 0.270 222 S C 1.518 176.425 174.600 0.513 0.000 1.346 222 S CA 1.006 59.422 58.200 0.359 0.000 1.018 222 S CB 0.300 63.571 63.200 0.119 0.000 0.899 222 S HN 2.256 nan 8.310 nan 0.000 0.542 223 G N 1.245 110.259 108.800 0.356 0.000 2.198 223 G HA2 0.088 4.047 3.960 -0.002 0.000 0.257 223 G HA3 0.088 4.047 3.960 -0.002 0.000 0.257 223 G C 1.034 176.223 174.900 0.480 0.000 1.042 223 G CA 0.479 45.861 45.100 0.471 0.000 0.791 223 G HN 2.145 nan 8.290 nan 0.000 0.502 224 G N -1.475 107.459 108.800 0.224 0.000 2.164 224 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.212 224 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.212 224 G C 0.171 174.616 174.900 -0.757 0.000 1.031 224 G CA 0.975 45.765 45.100 -0.517 0.000 0.730 224 G HN 1.318 nan 8.290 nan 0.000 0.501 225 Q N -0.203 119.187 119.800 -0.683 0.000 2.392 225 Q HA 0.588 4.927 4.340 -0.002 0.000 0.262 225 Q C 0.382 175.764 176.000 -1.030 0.000 1.003 225 Q CA 0.761 55.910 55.803 -1.090 0.000 0.888 225 Q CB 0.726 28.852 28.738 -1.020 0.000 1.260 225 Q HN 1.264 nan 8.270 nan 0.000 0.435 226 A N 3.272 125.419 122.820 -1.123 0.000 2.594 226 A HA 0.661 4.980 4.320 -0.002 0.000 0.291 226 A C -1.614 175.310 177.584 -1.099 0.000 1.105 226 A CA -0.611 50.766 52.037 -1.099 0.000 0.694 226 A CB 2.099 20.345 19.000 -1.257 0.000 1.291 226 A HN 0.774 nan 8.150 nan 0.000 0.410 227 E N 0.332 120.063 120.200 -0.781 0.000 2.335 227 E HA 0.635 4.984 4.350 -0.002 0.000 0.280 227 E C -2.030 174.418 176.600 -0.253 0.000 0.918 227 E CA -0.428 55.684 56.400 -0.479 0.000 0.765 227 E CB 1.638 31.064 29.700 -0.455 0.000 1.218 227 E HN 0.581 nan 8.360 nan 0.000 0.425 228 I N 3.137 123.792 120.570 0.141 0.000 2.545 228 I HA 0.369 4.538 4.170 -0.002 0.000 0.292 228 I C -0.703 175.527 176.117 0.187 0.000 1.040 228 I CA -0.755 60.678 61.300 0.221 0.000 1.068 228 I CB 2.154 40.395 38.000 0.400 0.000 1.251 228 I HN 0.461 nan 8.210 nan 0.000 0.424 229 N N 5.205 123.976 118.700 0.119 0.000 2.372 229 N HA 0.557 5.296 4.740 -0.002 0.000 0.291 229 N C -1.576 173.991 175.510 0.096 0.000 1.024 229 N CA -0.700 52.355 53.050 0.009 0.000 0.873 229 N CB 1.768 40.262 38.487 0.012 0.000 1.206 229 N HN 0.429 nan 8.380 nan 0.000 0.486 230 Y N -0.940 119.395 120.300 0.059 0.000 2.598 230 Y HA 0.382 4.931 4.550 -0.001 0.000 0.340 230 Y C 0.073 176.027 175.900 0.089 0.000 1.038 230 Y CA -1.404 56.764 58.100 0.114 0.000 1.100 230 Y CB 0.616 39.224 38.460 0.247 0.000 1.281 230 Y HN 0.377 nan 8.280 nan 0.000 0.488 231 Q N 2.231 122.142 119.800 0.184 0.000 2.315 231 Q HA 0.140 4.479 4.340 -0.002 0.000 0.289 231 Q C -0.472 175.514 176.000 -0.024 0.000 1.044 231 Q CA -0.334 55.453 55.803 -0.026 0.000 0.920 231 Q CB 0.265 28.903 28.738 -0.165 0.000 1.214 231 Q HN 0.638 nan 8.270 nan 0.000 0.392 232 F N 2.168 122.118 119.950 0.000 0.000 2.587 232 F HA 0.341 4.867 4.527 -0.001 0.000 0.327 232 F C 0.121 176.001 175.800 0.132 0.000 1.232 232 F CA -0.515 57.512 58.000 0.044 0.000 1.353 232 F CB 0.344 39.330 39.000 -0.023 0.000 1.156 232 F HN 0.505 nan 8.300 nan 0.000 0.599 233 N N -1.349 117.618 118.700 0.445 0.000 3.106 233 N HA 0.261 5.000 4.740 -0.002 0.000 0.253 233 N C -1.616 174.251 175.510 0.595 0.000 1.506 233 N CA -0.186 53.130 53.050 0.443 0.000 0.876 233 N CB 1.955 40.621 38.487 0.298 0.000 1.452 233 N HN 0.868 nan 8.380 nan 0.000 0.542 234 S N 0.164 116.120 115.700 0.426 0.000 2.579 234 S HA 0.156 4.625 4.470 -0.002 0.000 0.275 234 S C 1.882 176.602 174.600 0.201 0.000 1.345 234 S CA -0.473 57.826 58.200 0.164 0.000 1.031 234 S CB 0.615 63.797 63.200 -0.031 0.000 0.892 234 S HN 0.606 nan 8.310 nan 0.000 0.529 235 L N 1.120 122.454 121.223 0.186 0.000 1.987 235 L HA -0.232 4.107 4.340 -0.002 0.000 0.230 235 L C 2.482 179.425 176.870 0.122 0.000 1.089 235 L CA 2.277 57.183 54.840 0.110 0.000 0.802 235 L CB -0.540 41.540 42.059 0.035 0.000 0.905 235 L HN 0.827 nan 8.230 nan 0.000 0.441 236 L N -0.881 120.372 121.223 0.050 0.000 2.017 236 L HA -0.264 4.075 4.340 -0.002 0.000 0.208 236 L C 2.561 179.527 176.870 0.160 0.000 1.073 236 L CA 1.870 56.764 54.840 0.091 0.000 0.745 236 L CB -0.967 41.115 42.059 0.038 0.000 0.894 236 L HN 0.365 nan 8.230 nan 0.000 0.432 237 H N 0.012 119.167 119.070 0.143 0.000 2.352 237 H HA -0.073 4.482 4.556 -0.002 0.000 0.299 237 H C 2.218 177.630 175.328 0.140 0.000 1.097 237 H CA 1.424 57.539 56.048 0.112 0.000 1.311 237 H CB -0.885 28.933 29.762 0.093 0.000 1.377 237 H HN 0.532 nan 8.280 nan 0.000 0.504 238 A N 1.000 124.030 122.820 0.350 0.000 1.902 238 A HA -0.081 4.238 4.320 -0.002 0.000 0.217 238 A C 2.695 180.511 177.584 0.388 0.000 1.181 238 A CA 1.905 54.193 52.037 0.419 0.000 0.623 238 A CB -0.847 18.440 19.000 0.478 0.000 0.818 238 A HN 0.453 nan 8.150 nan 0.000 0.443 239 A N -0.320 122.610 122.820 0.183 0.000 1.930 239 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 239 A C 1.811 179.148 177.584 -0.411 0.000 1.175 239 A CA 1.718 53.518 52.037 -0.394 0.000 0.627 239 A CB -0.480 18.062 19.000 -0.764 0.000 0.815 239 A HN 0.460 nan 8.150 nan 0.000 0.443 240 D N 0.214 120.579 120.400 -0.058 0.000 2.117 240 D HA -0.125 4.514 4.640 -0.002 0.000 0.197 240 D C 1.274 177.591 176.300 0.029 0.000 0.987 240 D CA 1.317 55.351 54.000 0.056 0.000 0.829 240 D CB -0.334 40.548 40.800 0.136 0.000 0.961 240 D HN 0.340 nan 8.370 nan 0.000 0.460 241 D N 0.230 120.665 120.400 0.058 0.000 2.104 241 D HA -0.164 4.475 4.640 -0.002 0.000 0.194 241 D C 1.983 178.407 176.300 0.206 0.000 0.994 241 D CA 0.707 54.749 54.000 0.071 0.000 0.830 241 D CB -0.287 40.594 40.800 0.134 0.000 0.959 241 D HN 0.125 nan 8.370 nan 0.000 0.452 242 M N 0.824 120.542 119.600 0.196 0.000 2.065 242 M HA -0.184 4.295 4.480 -0.002 0.000 0.259 242 M C 1.797 178.156 176.300 0.099 0.000 1.069 242 M CA 1.570 56.979 55.300 0.181 0.000 1.110 242 M CB -0.450 32.182 32.600 0.054 0.000 1.328 242 M HN -0.157 nan 8.290 nan 0.000 0.405 243 Q N -0.270 119.518 119.800 -0.021 0.000 2.096 243 Q HA -0.154 4.185 4.340 -0.002 0.000 0.204 243 Q C 2.225 178.257 176.000 0.053 0.000 0.982 243 Q CA 1.679 57.467 55.803 -0.026 0.000 0.850 243 Q CB -1.060 27.661 28.738 -0.028 0.000 0.901 243 Q HN 0.562 nan 8.270 nan 0.000 0.422 244 L N -0.158 121.141 121.223 0.128 0.000 2.072 244 L HA -0.148 4.191 4.340 -0.002 0.000 0.205 244 L C 2.306 179.330 176.870 0.257 0.000 1.079 244 L CA 1.567 56.536 54.840 0.215 0.000 0.752 244 L CB -0.911 41.298 42.059 0.249 0.000 0.906 244 L HN 0.191 nan 8.230 nan 0.000 0.436 245 Y N 0.654 120.998 120.300 0.074 0.000 2.114 245 Y HA -0.329 4.220 4.550 -0.002 0.000 0.282 245 Y C 2.391 178.223 175.900 -0.115 0.000 1.165 245 Y CA 2.381 60.370 58.100 -0.186 0.000 1.148 245 Y CB -0.223 38.106 38.460 -0.219 0.000 0.972 245 Y HN 0.174 nan 8.280 nan 0.000 0.504 246 K N -0.973 119.376 120.400 -0.086 0.000 2.063 246 K HA -0.256 4.063 4.320 -0.002 0.000 0.208 246 K C 2.007 178.491 176.600 -0.194 0.000 1.048 246 K CA 1.805 57.883 56.287 -0.349 0.000 0.928 246 K CB -0.662 31.532 32.500 -0.510 0.000 0.713 246 K HN 0.480 nan 8.250 nan 0.000 0.442 247 Y N 1.633 121.822 120.300 -0.184 0.000 2.145 247 Y HA -0.189 4.360 4.550 -0.001 0.000 0.286 247 Y C 1.827 177.656 175.900 -0.118 0.000 1.145 247 Y CA 1.359 59.372 58.100 -0.146 0.000 1.148 247 Y CB -0.133 38.277 38.460 -0.084 0.000 0.981 247 Y HN -0.058 nan 8.280 nan 0.000 0.507 248 I N -0.564 119.952 120.570 -0.090 0.000 2.315 248 I HA -0.283 3.886 4.170 -0.002 0.000 0.248 248 I C 2.005 178.002 176.117 -0.200 0.000 1.117 248 I CA 0.606 61.895 61.300 -0.018 0.000 1.404 248 I CB -0.312 37.693 38.000 0.009 0.000 1.071 248 I HN 0.245 nan 8.210 nan 0.000 0.419 249 I N 1.086 121.411 120.570 -0.408 0.000 2.142 249 I HA -0.265 3.904 4.170 -0.002 0.000 0.240 249 I C 2.435 178.312 176.117 -0.399 0.000 1.078 249 I CA 1.686 62.671 61.300 -0.525 0.000 1.343 249 I CB -1.220 36.235 38.000 -0.908 0.000 1.046 249 I HN 0.211 nan 8.210 nan 0.000 0.405 250 K N 0.498 120.702 120.400 -0.325 0.000 2.063 250 K HA -0.163 4.156 4.320 -0.002 0.000 0.208 250 K C 1.789 178.207 176.600 -0.303 0.000 1.048 250 K CA 1.366 57.507 56.287 -0.243 0.000 0.928 250 K CB -0.098 32.287 32.500 -0.191 0.000 0.713 250 K HN 0.396 nan 8.250 nan 0.000 0.442 251 N N -0.349 117.995 118.700 -0.592 0.000 2.395 251 N HA -0.029 4.710 4.740 -0.002 0.000 0.175 251 N C 1.522 176.634 175.510 -0.664 0.000 1.029 251 N CA 0.858 53.384 53.050 -0.875 0.000 0.897 251 N CB 0.220 37.611 38.487 -1.826 0.000 0.991 251 N HN 0.118 nan 8.380 nan 0.000 0.441 252 T N 1.444 115.794 114.554 -0.340 0.000 2.708 252 T HA -0.075 4.274 4.350 -0.002 0.000 0.266 252 T C 2.095 176.784 174.700 -0.017 0.000 1.037 252 T CA 1.332 63.441 62.100 0.015 0.000 1.146 252 T CB -0.202 68.712 68.868 0.078 0.000 0.865 252 T HN 0.275 nan 8.240 nan 0.000 0.435 253 A N 1.334 124.122 122.820 -0.055 0.000 1.883 253 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 253 A C 2.180 179.789 177.584 0.040 0.000 1.186 253 A CA 1.406 53.444 52.037 0.001 0.000 0.624 253 A CB -1.152 17.842 19.000 -0.011 0.000 0.822 253 A HN 0.721 nan 8.150 nan 0.000 0.444 254 W N 0.639 121.842 121.300 -0.161 0.000 2.335 254 W HA -0.191 4.469 4.660 -0.001 0.000 0.311 254 W C 2.073 178.532 176.519 -0.101 0.000 1.213 254 W CA 2.016 59.280 57.345 -0.135 0.000 1.274 254 W CB -0.315 29.023 29.460 -0.203 0.000 1.148 254 W HN 0.501 nan 8.180 nan 0.000 0.498 255 Q N -0.622 119.226 119.800 0.080 0.000 2.364 255 Q HA -0.122 4.217 4.340 -0.002 0.000 0.207 255 Q C 0.878 176.875 176.000 -0.004 0.000 0.970 255 Q CA 0.794 56.625 55.803 0.046 0.000 0.888 255 Q CB -0.197 28.597 28.738 0.094 0.000 0.951 255 Q HN 0.296 nan 8.270 nan 0.000 0.469 256 N N -0.997 117.692 118.700 -0.019 0.000 2.275 256 N HA 0.101 4.840 4.740 -0.002 0.000 0.236 256 N C 0.355 175.835 175.510 -0.049 0.000 1.154 256 N CA 0.659 53.699 53.050 -0.016 0.000 0.866 256 N CB 1.666 40.165 38.487 0.020 0.000 1.093 256 N HN 0.292 nan 8.380 nan 0.000 0.515 257 G N 0.789 109.511 108.800 -0.130 0.000 2.157 257 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.248 257 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.248 257 G C 0.260 175.075 174.900 -0.141 0.000 0.979 257 G CA 0.212 45.214 45.100 -0.164 0.000 0.650 257 G HN 0.155 nan 8.290 nan 0.000 0.529 258 K N -0.441 119.901 120.400 -0.097 0.000 2.354 258 K HA 0.848 5.167 4.320 -0.002 0.000 0.238 258 K C -0.393 176.210 176.600 0.005 0.000 1.068 258 K CA -0.137 56.149 56.287 -0.002 0.000 0.925 258 K CB 1.380 33.930 32.500 0.083 0.000 1.286 258 K HN 0.259 nan 8.250 nan 0.000 0.500 259 T N -0.181 114.445 114.554 0.120 0.000 3.071 259 T HA 0.408 4.757 4.350 -0.002 0.000 0.311 259 T C -1.477 173.335 174.700 0.187 0.000 1.042 259 T CA -0.555 61.678 62.100 0.221 0.000 1.028 259 T CB 0.858 69.887 68.868 0.269 0.000 1.068 259 T HN 0.117 nan 8.240 nan 0.000 0.451 260 V N 4.240 124.228 119.914 0.123 0.000 2.547 260 V HA 0.759 4.878 4.120 -0.002 0.000 0.299 260 V C 0.517 176.635 176.094 0.039 0.000 1.040 260 V CA -0.512 61.783 62.300 -0.008 0.000 0.913 260 V CB 1.913 33.635 31.823 -0.169 0.000 0.992 260 V HN 0.986 nan 8.190 nan 0.000 0.449 261 T N 3.503 118.044 114.554 -0.020 0.000 2.863 261 T HA 0.553 4.902 4.350 -0.002 0.000 0.285 261 T C -0.214 174.469 174.700 -0.029 0.000 1.009 261 T CA -0.247 61.897 62.100 0.073 0.000 0.989 261 T CB 0.766 69.743 68.868 0.181 0.000 1.004 261 T HN 0.385 nan 8.240 nan 0.000 0.455 262 F N 3.509 123.521 119.950 0.103 0.000 2.641 262 F HA 0.348 4.875 4.527 -0.001 0.000 0.302 262 F C 1.258 177.125 175.800 0.111 0.000 1.098 262 F CA -0.697 57.379 58.000 0.126 0.000 1.318 262 F CB 0.180 39.241 39.000 0.100 0.000 1.035 262 F HN 0.513 nan 8.300 nan 0.000 0.551 263 M N -0.078 119.655 119.600 0.222 0.000 2.249 263 M HA 0.208 4.687 4.480 -0.002 0.000 0.340 263 M C -1.988 174.393 176.300 0.135 0.000 1.166 263 M CA -1.280 54.107 55.300 0.144 0.000 1.115 263 M CB 0.282 32.926 32.600 0.074 0.000 1.606 263 M HN -0.222 nan 8.290 nan 0.000 0.448 264 P HA -0.096 nan 4.420 nan 0.000 0.216 264 P C -0.210 177.131 177.300 0.069 0.000 1.150 264 P CA 1.688 64.832 63.100 0.074 0.000 0.837 264 P CB 0.136 31.849 31.700 0.021 0.000 0.786 265 K N -1.429 118.993 120.400 0.038 0.000 2.950 265 K HA 0.210 4.529 4.320 -0.002 0.000 0.199 265 K C -2.294 174.293 176.600 -0.021 0.000 1.144 265 K CA -1.410 54.886 56.287 0.014 0.000 0.983 265 K CB 0.444 32.936 32.500 -0.013 0.000 1.187 265 K HN -0.123 nan 8.250 nan 0.000 0.595 266 P HA -0.004 nan 4.420 nan 0.000 0.227 266 P C -0.308 176.962 177.300 -0.050 0.000 1.161 266 P CA 0.428 63.505 63.100 -0.039 0.000 0.788 266 P CB 0.537 32.285 31.700 0.080 0.000 0.822 267 L N -0.288 120.902 121.223 -0.055 0.000 2.322 267 L HA 0.435 4.774 4.340 -0.002 0.000 0.281 267 L C -0.207 176.689 176.870 0.043 0.000 1.014 267 L CA -1.333 53.503 54.840 -0.006 0.000 0.815 267 L CB 1.490 43.559 42.059 0.017 0.000 1.247 267 L HN -0.174 nan 8.230 nan 0.000 0.421 268 F N 2.323 122.221 119.950 -0.088 0.000 2.411 268 F HA 0.577 5.103 4.527 -0.002 0.000 0.350 268 F C 0.981 176.697 175.800 -0.140 0.000 1.114 268 F CA -0.197 57.736 58.000 -0.112 0.000 1.135 268 F CB 1.152 40.115 39.000 -0.061 0.000 1.120 268 F HN 0.685 nan 8.300 nan 0.000 0.495 269 G N 3.442 111.838 108.800 -0.673 0.000 2.136 269 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.242 269 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.242 269 G C -0.517 174.228 174.900 -0.258 0.000 0.989 269 G CA 0.200 44.951 45.100 -0.582 0.000 0.682 269 G HN 0.843 nan 8.290 nan 0.000 0.522 270 D N -0.941 119.301 120.400 -0.264 0.000 2.596 270 D HA 0.404 5.043 4.640 -0.002 0.000 0.262 270 D C -0.139 176.086 176.300 -0.125 0.000 1.210 270 D CA -0.750 53.262 54.000 0.019 0.000 0.873 270 D CB 0.783 41.740 40.800 0.261 0.000 1.408 270 D HN -0.053 nan 8.370 nan 0.000 0.441 271 N N -0.448 118.347 118.700 0.158 0.000 2.407 271 N HA 0.349 5.088 4.740 -0.002 0.000 0.250 271 N C 0.325 175.916 175.510 0.135 0.000 1.236 271 N CA 0.446 53.584 53.050 0.146 0.000 0.879 271 N CB 0.657 39.270 38.487 0.210 0.000 1.088 271 N HN 0.373 nan 8.380 nan 0.000 0.450 272 G N -0.207 108.633 108.800 0.067 0.000 2.588 272 G HA2 0.342 4.301 3.960 -0.002 0.000 0.281 272 G HA3 0.342 4.301 3.960 -0.002 0.000 0.281 272 G C -0.715 174.265 174.900 0.132 0.000 1.236 272 G CA -0.470 44.696 45.100 0.109 0.000 0.969 272 G HN 0.450 nan 8.290 nan 0.000 0.504 273 S N -0.679 115.098 115.700 0.129 0.000 2.438 273 S HA 0.623 5.092 4.470 -0.002 0.000 0.316 273 S C 0.531 175.168 174.600 0.061 0.000 1.084 273 S CA -0.373 57.868 58.200 0.069 0.000 1.107 273 S CB 1.291 64.546 63.200 0.092 0.000 0.981 273 S HN 0.925 nan 8.310 nan 0.000 0.466 274 G N 1.512 110.307 108.800 -0.008 0.000 2.521 274 G HA2 0.637 4.596 3.960 -0.002 0.000 0.323 274 G HA3 0.637 4.596 3.960 -0.002 0.000 0.323 274 G C -0.687 174.173 174.900 -0.066 0.000 1.211 274 G CA -0.721 44.353 45.100 -0.043 0.000 0.979 274 G HN 0.625 nan 8.290 nan 0.000 0.490 275 M N 1.733 121.326 119.600 -0.011 0.000 2.126 275 M HA 0.279 4.758 4.480 -0.002 0.000 0.217 275 M C -0.749 175.622 176.300 0.120 0.000 0.873 275 M CA -0.501 54.837 55.300 0.064 0.000 0.707 275 M CB -0.066 32.635 32.600 0.168 0.000 1.515 275 M HN 0.704 nan 8.290 nan 0.000 0.369 276 H N 0.863 120.007 119.070 0.122 0.000 2.928 276 H HA 0.103 4.658 4.556 -0.002 0.000 0.338 276 H C -0.461 174.962 175.328 0.157 0.000 1.047 276 H CA -0.262 55.843 56.048 0.096 0.000 1.435 276 H CB 0.593 30.412 29.762 0.095 0.000 1.428 276 H HN 0.536 nan 8.280 nan 0.000 0.590 277 C N 4.923 124.381 119.300 0.263 0.000 2.294 277 C HA 0.155 4.614 4.460 -0.002 0.000 0.319 277 C C 0.236 175.292 174.990 0.110 0.000 1.164 277 C CA -0.806 58.348 59.018 0.227 0.000 1.497 277 C CB -0.803 27.112 27.740 0.291 0.000 2.061 277 C HN 0.828 nan 8.230 nan 0.000 0.438 278 H N 2.525 121.602 119.070 0.012 0.000 2.803 278 H HA 0.248 4.803 4.556 -0.002 0.000 0.330 278 H C -0.210 174.975 175.328 -0.238 0.000 1.057 278 H CA 0.546 56.549 56.048 -0.075 0.000 1.458 278 H CB 0.962 30.683 29.762 -0.069 0.000 1.470 278 H HN 0.645 nan 8.280 nan 0.000 0.560 279 Q N 1.562 121.230 119.800 -0.219 0.000 2.331 279 Q HA 0.393 4.732 4.340 -0.002 0.000 0.272 279 Q C -1.078 174.704 176.000 -0.364 0.000 1.062 279 Q CA -0.854 54.667 55.803 -0.471 0.000 0.806 279 Q CB 2.763 31.123 28.738 -0.629 0.000 1.312 279 Q HN 0.759 nan 8.270 nan 0.000 0.431 280 S N 1.617 117.152 115.700 -0.275 0.000 2.556 280 S HA 0.709 5.178 4.470 -0.002 0.000 0.271 280 S C -1.283 173.360 174.600 0.071 0.000 1.135 280 S CA -0.818 57.330 58.200 -0.088 0.000 0.858 280 S CB 1.021 64.301 63.200 0.132 0.000 1.114 280 S HN 0.509 nan 8.310 nan 0.000 0.468 281 L N 1.733 123.005 121.223 0.083 0.000 2.317 281 L HA 0.683 5.022 4.340 -0.002 0.000 0.281 281 L C -1.235 175.816 176.870 0.302 0.000 1.024 281 L CA -0.507 54.441 54.840 0.180 0.000 0.810 281 L CB 1.244 43.350 42.059 0.079 0.000 1.240 281 L HN 0.723 nan 8.230 nan 0.000 0.427 282 W N 2.241 123.569 121.300 0.047 0.000 2.864 282 W HA 0.636 5.295 4.660 -0.001 0.000 0.343 282 W C -0.429 176.120 176.519 0.050 0.000 1.109 282 W CA -0.724 56.673 57.345 0.085 0.000 1.192 282 W CB 1.772 31.359 29.460 0.211 0.000 1.426 282 W HN 0.198 nan 8.180 nan 0.000 0.529 283 K N 1.836 122.374 120.400 0.230 0.000 2.535 283 K HA 0.193 4.512 4.320 -0.002 0.000 0.251 283 K C -0.750 175.934 176.600 0.140 0.000 0.942 283 K CA -0.378 55.997 56.287 0.147 0.000 0.798 283 K CB 1.294 33.838 32.500 0.073 0.000 1.267 283 K HN 0.594 nan 8.250 nan 0.000 0.434 284 D N 2.878 123.358 120.400 0.133 0.000 2.811 284 D HA -0.196 4.443 4.640 -0.002 0.000 0.231 284 D C 0.542 176.938 176.300 0.159 0.000 1.157 284 D CA 1.807 55.876 54.000 0.116 0.000 0.716 284 D CB -1.127 39.718 40.800 0.074 0.000 1.077 284 D HN 1.110 nan 8.370 nan 0.000 0.428 285 G N -1.375 107.580 108.800 0.259 0.000 2.143 285 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.248 285 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.248 285 G C 0.273 175.428 174.900 0.426 0.000 0.991 285 G CA 0.683 45.999 45.100 0.361 0.000 0.689 285 G HN 1.242 nan 8.290 nan 0.000 0.522 286 A N 0.279 123.255 122.820 0.259 0.000 2.365 286 A HA 0.922 5.241 4.320 -0.002 0.000 0.318 286 A C -2.361 174.894 177.584 -0.548 0.000 1.091 286 A CA -1.544 50.441 52.037 -0.087 0.000 0.763 286 A CB 2.271 21.230 19.000 -0.069 0.000 1.248 286 A HN 0.146 nan 8.150 nan 0.000 0.442 287 P HA 0.328 nan 4.420 nan 0.000 0.278 287 P C -0.132 176.791 177.300 -0.629 0.000 1.238 287 P CA -0.114 62.069 63.100 -1.529 0.000 0.794 287 P CB 1.014 31.883 31.700 -1.385 0.000 0.955 288 L N 1.212 122.159 121.223 -0.460 0.000 2.858 288 L HA 0.200 4.539 4.340 -0.002 0.000 0.251 288 L C 1.867 178.652 176.870 -0.142 0.000 1.149 288 L CA 0.148 54.862 54.840 -0.210 0.000 0.955 288 L CB -0.205 41.782 42.059 -0.120 0.000 1.289 288 L HN 0.204 nan 8.230 nan 0.000 0.542 289 M N -0.733 118.776 119.600 -0.151 0.000 2.541 289 M HA 0.087 4.566 4.480 -0.002 0.000 0.252 289 M C 0.246 176.528 176.300 -0.030 0.000 1.125 289 M CA 0.593 55.839 55.300 -0.090 0.000 1.091 289 M CB -0.537 32.010 32.600 -0.089 0.000 1.420 289 M HN 0.041 nan 8.290 nan 0.000 0.486 290 Y N 1.687 121.897 120.300 -0.150 0.000 2.320 290 Y HA 0.381 4.930 4.550 -0.002 0.000 0.334 290 Y C -0.809 175.032 175.900 -0.097 0.000 1.055 290 Y CA -0.855 57.174 58.100 -0.118 0.000 1.143 290 Y CB 0.707 39.092 38.460 -0.125 0.000 1.193 290 Y HN -0.005 nan 8.280 nan 0.000 0.477 291 D N 5.207 125.182 120.400 -0.707 0.000 2.602 291 D HA 0.076 4.715 4.640 -0.002 0.000 0.245 291 D C 0.459 176.292 176.300 -0.778 0.000 1.325 291 D CA -0.313 53.336 54.000 -0.585 0.000 0.952 291 D CB 1.418 42.050 40.800 -0.279 0.000 1.317 291 D HN 0.882 nan 8.370 nan 0.000 0.577 292 E N 1.552 121.311 120.200 -0.735 0.000 2.233 292 E HA -0.233 4.116 4.350 -0.002 0.000 0.199 292 E C 1.203 177.665 176.600 -0.230 0.000 1.004 292 E CA 1.944 58.103 56.400 -0.402 0.000 0.819 292 E CB 0.384 30.029 29.700 -0.092 0.000 0.738 292 E HN 0.549 nan 8.360 nan 0.000 0.478 293 T N -3.132 111.305 114.554 -0.194 0.000 3.044 293 T HA 0.222 4.571 4.350 -0.002 0.000 0.250 293 T C 0.830 175.473 174.700 -0.094 0.000 1.081 293 T CA 0.093 62.126 62.100 -0.112 0.000 1.040 293 T CB 0.572 69.393 68.868 -0.077 0.000 0.962 293 T HN 0.135 nan 8.240 nan 0.000 0.506 294 G N 0.408 109.129 108.800 -0.132 0.000 2.539 294 G HA2 0.417 4.376 3.960 -0.002 0.000 0.258 294 G HA3 0.417 4.376 3.960 -0.002 0.000 0.258 294 G C -0.783 174.104 174.900 -0.022 0.000 1.202 294 G CA -0.934 44.127 45.100 -0.065 0.000 0.851 294 G HN 0.453 nan 8.290 nan 0.000 0.556 295 Y N 1.254 121.528 120.300 -0.044 0.000 2.712 295 Y HA 0.223 4.772 4.550 -0.002 0.000 0.333 295 Y C 1.168 177.063 175.900 -0.008 0.000 1.225 295 Y CA 0.748 58.835 58.100 -0.022 0.000 1.499 295 Y CB 0.454 38.915 38.460 0.001 0.000 1.288 295 Y HN 1.360 nan 8.280 nan 0.000 0.575 296 A N 3.824 126.136 122.820 -0.845 0.000 2.798 296 A HA -0.178 4.141 4.320 -0.002 0.000 0.282 296 A C 1.561 179.002 177.584 -0.239 0.000 1.464 296 A CA 1.528 53.217 52.037 -0.581 0.000 0.844 296 A CB -2.410 16.233 19.000 -0.595 0.000 1.006 296 A HN 2.620 nan 8.150 nan 0.000 0.577 297 G N -2.690 105.979 108.800 -0.218 0.000 2.221 297 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.265 297 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.265 297 G C -0.058 174.671 174.900 -0.284 0.000 1.041 297 G CA 0.571 45.513 45.100 -0.264 0.000 0.807 297 G HN 1.454 nan 8.290 nan 0.000 0.502 298 L N 1.310 122.432 121.223 -0.169 0.000 2.289 298 L HA 0.572 4.911 4.340 -0.002 0.000 0.285 298 L C 1.326 178.105 176.870 -0.151 0.000 1.049 298 L CA -0.322 54.447 54.840 -0.118 0.000 0.804 298 L CB 1.632 43.678 42.059 -0.022 0.000 1.195 298 L HN 0.405 nan 8.230 nan 0.000 0.428 299 S N 0.514 116.121 115.700 -0.154 0.000 2.617 299 S HA 0.082 4.551 4.470 -0.002 0.000 0.259 299 S C 0.644 175.148 174.600 -0.160 0.000 1.301 299 S CA -0.605 57.508 58.200 -0.146 0.000 0.984 299 S CB 0.919 64.049 63.200 -0.117 0.000 0.954 299 S HN 0.612 nan 8.310 nan 0.000 0.572 300 D N 1.141 121.437 120.400 -0.173 0.000 2.097 300 D HA -0.064 4.575 4.640 -0.002 0.000 0.195 300 D C 2.032 178.146 176.300 -0.310 0.000 0.989 300 D CA 1.794 55.611 54.000 -0.304 0.000 0.827 300 D CB -1.046 39.645 40.800 -0.182 0.000 0.966 300 D HN 0.697 nan 8.370 nan 0.000 0.456 301 T N 0.824 115.321 114.554 -0.094 0.000 2.684 301 T HA -0.166 4.183 4.350 -0.002 0.000 0.267 301 T C 1.983 176.691 174.700 0.013 0.000 1.036 301 T CA 1.735 63.845 62.100 0.017 0.000 1.148 301 T CB -0.296 68.585 68.868 0.021 0.000 0.863 301 T HN 0.216 nan 8.240 nan 0.000 0.436 302 A N 1.345 124.127 122.820 -0.064 0.000 1.873 302 A HA -0.076 4.243 4.320 -0.002 0.000 0.215 302 A C 2.300 179.832 177.584 -0.086 0.000 1.186 302 A CA 1.708 53.698 52.037 -0.078 0.000 0.616 302 A CB -0.576 18.360 19.000 -0.108 0.000 0.823 302 A HN 0.403 nan 8.150 nan 0.000 0.442 303 R N -1.191 119.206 120.500 -0.172 0.000 2.096 303 R HA -0.164 4.175 4.340 -0.002 0.000 0.235 303 R C 1.949 178.145 176.300 -0.173 0.000 1.127 303 R CA 1.799 57.754 56.100 -0.242 0.000 0.968 303 R CB -0.366 29.774 30.300 -0.266 0.000 0.861 303 R HN 0.804 nan 8.270 nan 0.000 0.440 304 H N -2.115 116.926 119.070 -0.048 0.000 2.428 304 H HA -0.134 4.421 4.556 -0.002 0.000 0.296 304 H C 1.613 176.931 175.328 -0.017 0.000 1.062 304 H CA 1.320 57.343 56.048 -0.042 0.000 1.350 304 H CB -0.028 29.720 29.762 -0.024 0.000 1.403 304 H HN 0.264 nan 8.280 nan 0.000 0.533 305 Y N 1.227 121.533 120.300 0.012 0.000 2.165 305 Y HA -0.246 4.303 4.550 -0.002 0.000 0.286 305 Y C 2.163 178.003 175.900 -0.101 0.000 1.155 305 Y CA 1.412 59.493 58.100 -0.031 0.000 1.164 305 Y CB -0.139 38.294 38.460 -0.045 0.000 0.978 305 Y HN 0.086 nan 8.280 nan 0.000 0.513 306 I N -0.408 120.209 120.570 0.078 0.000 2.226 306 I HA -0.278 3.891 4.170 -0.002 0.000 0.245 306 I C 2.685 178.721 176.117 -0.134 0.000 1.100 306 I CA 1.332 62.571 61.300 -0.100 0.000 1.374 306 I CB -1.001 36.797 38.000 -0.335 0.000 1.057 306 I HN 0.362 nan 8.210 nan 0.000 0.413 307 G N 0.650 109.385 108.800 -0.109 0.000 2.469 307 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.219 307 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.219 307 G C 1.722 176.575 174.900 -0.077 0.000 1.150 307 G CA 0.951 46.007 45.100 -0.074 0.000 0.763 307 G HN 0.503 nan 8.290 nan 0.000 0.561 308 G N 0.787 109.534 108.800 -0.088 0.000 2.421 308 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.216 308 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.216 308 G C 1.830 176.676 174.900 -0.089 0.000 1.171 308 G CA 0.804 45.854 45.100 -0.084 0.000 0.775 308 G HN 0.427 nan 8.290 nan 0.000 0.543 309 L N -0.154 120.967 121.223 -0.170 0.000 2.017 309 L HA -0.014 4.325 4.340 -0.002 0.000 0.208 309 L C 2.896 179.676 176.870 -0.150 0.000 1.073 309 L CA 0.737 55.424 54.840 -0.255 0.000 0.745 309 L CB -0.357 41.404 42.059 -0.495 0.000 0.894 309 L HN 0.189 nan 8.230 nan 0.000 0.432 310 L N -1.400 119.769 121.223 -0.089 0.000 2.156 310 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 310 L C 2.586 179.450 176.870 -0.009 0.000 1.095 310 L CA 0.790 55.628 54.840 -0.002 0.000 0.770 310 L CB -0.628 41.449 42.059 0.031 0.000 0.914 310 L HN 0.324 nan 8.230 nan 0.000 0.439 311 H N -0.744 118.227 119.070 -0.165 0.000 2.363 311 H HA -0.115 4.440 4.556 -0.002 0.000 0.301 311 H C 2.111 177.245 175.328 -0.322 0.000 1.074 311 H CA 1.565 57.454 56.048 -0.264 0.000 1.354 311 H CB 0.159 29.684 29.762 -0.395 0.000 1.397 311 H HN 0.230 nan 8.280 nan 0.000 0.516 312 H N -0.342 118.552 119.070 -0.293 0.000 2.548 312 H HA 0.257 4.812 4.556 -0.001 0.000 0.265 312 H C 2.180 177.413 175.328 -0.158 0.000 0.969 312 H CA 0.638 56.437 56.048 -0.415 0.000 1.155 312 H CB -0.141 29.195 29.762 -0.711 0.000 1.394 312 H HN 0.549 nan 8.280 nan 0.000 0.570 313 A N 2.242 125.085 122.820 0.039 0.000 1.915 313 A HA -0.182 4.137 4.320 -0.002 0.000 0.220 313 A C -0.118 177.561 177.584 0.159 0.000 1.198 313 A CA 1.730 53.862 52.037 0.158 0.000 0.647 313 A CB -1.440 17.668 19.000 0.179 0.000 0.825 313 A HN 0.302 nan 8.150 nan 0.000 0.456 314 P HA -0.155 nan 4.420 nan 0.000 0.218 314 P C 1.697 179.072 177.300 0.124 0.000 1.146 314 P CA 2.061 65.215 63.100 0.090 0.000 0.813 314 P CB -0.077 31.639 31.700 0.027 0.000 0.778 315 S N -2.155 113.640 115.700 0.158 0.000 2.545 315 S HA 0.042 4.511 4.470 -0.002 0.000 0.232 315 S C 1.730 176.490 174.600 0.266 0.000 1.070 315 S CA -0.058 58.268 58.200 0.209 0.000 0.923 315 S CB -1.354 62.008 63.200 0.270 0.000 0.806 315 S HN -0.021 nan 8.310 nan 0.000 0.506 316 L N 2.286 123.702 121.223 0.322 0.000 2.081 316 L HA 0.109 4.448 4.340 -0.002 0.000 0.212 316 L C 2.076 179.160 176.870 0.357 0.000 1.080 316 L CA 1.651 56.718 54.840 0.378 0.000 0.754 316 L CB -0.811 41.459 42.059 0.352 0.000 0.893 316 L HN 0.394 nan 8.230 nan 0.000 0.433 317 L N -0.649 120.764 121.223 0.317 0.000 2.353 317 L HA -0.147 4.192 4.340 -0.002 0.000 0.220 317 L C 2.583 179.631 176.870 0.297 0.000 1.133 317 L CA 0.869 55.898 54.840 0.315 0.000 0.798 317 L CB -1.107 41.150 42.059 0.329 0.000 0.922 317 L HN 0.428 nan 8.230 nan 0.000 0.445 318 A N -0.119 122.831 122.820 0.217 0.000 2.024 318 A HA -0.180 4.139 4.320 -0.002 0.000 0.220 318 A C 1.888 179.523 177.584 0.086 0.000 1.164 318 A CA 1.555 53.667 52.037 0.124 0.000 0.643 318 A CB -0.481 18.496 19.000 -0.038 0.000 0.806 318 A HN 0.409 nan 8.150 nan 0.000 0.451 319 F N -0.972 119.123 119.950 0.242 0.000 2.678 319 F HA 0.036 4.562 4.527 -0.002 0.000 0.291 319 F C 2.583 178.505 175.800 0.204 0.000 1.123 319 F CA 1.025 59.102 58.000 0.130 0.000 1.395 319 F CB 0.286 39.228 39.000 -0.097 0.000 1.121 319 F HN 0.295 nan 8.300 nan 0.000 0.592 320 T N -3.430 111.354 114.554 0.384 0.000 3.040 320 T HA 0.124 4.473 4.350 -0.002 0.000 0.252 320 T C 0.502 175.324 174.700 0.203 0.000 1.064 320 T CA 0.371 62.656 62.100 0.307 0.000 1.110 320 T CB -0.277 68.789 68.868 0.329 0.000 0.921 320 T HN -0.038 nan 8.240 nan 0.000 0.480 321 N N 2.392 121.204 118.700 0.188 0.000 2.765 321 N HA 0.346 5.085 4.740 -0.002 0.000 0.277 321 N C -2.588 173.016 175.510 0.156 0.000 1.750 321 N CA -1.353 51.733 53.050 0.059 0.000 0.827 321 N CB 1.939 40.340 38.487 -0.144 0.000 1.200 321 N HN 0.261 nan 8.380 nan 0.000 0.494 322 P HA 0.043 nan 4.420 nan 0.000 0.257 322 P C -0.282 177.130 177.300 0.187 0.000 1.281 322 P CA 0.387 63.661 63.100 0.290 0.000 0.826 322 P CB 0.189 32.163 31.700 0.456 0.000 1.237 323 T N -4.630 110.025 114.554 0.168 0.000 2.942 323 T HA 0.364 4.713 4.350 -0.002 0.000 0.289 323 T C 1.181 175.996 174.700 0.191 0.000 1.044 323 T CA -0.668 61.505 62.100 0.122 0.000 1.023 323 T CB 1.323 70.233 68.868 0.071 0.000 1.123 323 T HN -0.294 nan 8.240 nan 0.000 0.512 324 V N 1.575 121.563 119.914 0.122 0.000 2.343 324 V HA -0.165 3.954 4.120 -0.002 0.000 0.247 324 V C 2.848 179.034 176.094 0.154 0.000 1.051 324 V CA 2.144 64.529 62.300 0.142 0.000 1.036 324 V CB -0.995 30.853 31.823 0.042 0.000 0.654 324 V HN 1.008 nan 8.190 nan 0.000 0.451 325 N N -0.008 118.730 118.700 0.063 0.000 2.289 325 N HA -0.157 4.582 4.740 -0.002 0.000 0.184 325 N C 1.912 177.428 175.510 0.010 0.000 1.016 325 N CA 1.354 54.416 53.050 0.019 0.000 0.872 325 N CB 0.054 38.524 38.487 -0.029 0.000 0.973 325 N HN 0.447 nan 8.380 nan 0.000 0.433 326 S N -0.097 115.591 115.700 -0.021 0.000 2.387 326 S HA -0.157 4.312 4.470 -0.002 0.000 0.230 326 S C 1.154 175.541 174.600 -0.355 0.000 1.035 326 S CA 1.207 59.274 58.200 -0.221 0.000 1.014 326 S CB -0.327 62.636 63.200 -0.397 0.000 0.836 326 S HN 0.502 nan 8.310 nan 0.000 0.466 327 Y N 0.598 120.923 120.300 0.042 0.000 2.511 327 Y HA 0.215 4.764 4.550 -0.002 0.000 0.279 327 Y C 1.986 177.908 175.900 0.038 0.000 1.157 327 Y CA 0.229 58.356 58.100 0.045 0.000 1.300 327 Y CB 0.018 38.502 38.460 0.041 0.000 1.052 327 Y HN 0.016 nan 8.280 nan 0.000 0.529 328 K N 0.250 120.708 120.400 0.096 0.000 2.296 328 K HA -0.039 4.280 4.320 -0.002 0.000 0.200 328 K C 2.088 178.704 176.600 0.027 0.000 1.048 328 K CA 0.527 56.848 56.287 0.058 0.000 0.966 328 K CB 0.034 32.550 32.500 0.027 0.000 0.754 328 K HN 0.165 nan 8.250 nan 0.000 0.466 329 R N 0.321 120.823 120.500 0.002 0.000 2.100 329 R HA 0.088 4.427 4.340 -0.002 0.000 0.220 329 R C 0.265 176.589 176.300 0.040 0.000 1.091 329 R CA 0.535 56.634 56.100 -0.001 0.000 0.986 329 R CB 0.074 30.369 30.300 -0.009 0.000 0.888 329 R HN 0.080 nan 8.270 nan 0.000 0.444 330 L N 3.607 124.853 121.223 0.038 0.000 2.511 330 L HA 0.148 4.488 4.340 -0.002 0.000 0.239 330 L C -0.457 176.485 176.870 0.120 0.000 1.400 330 L CA -0.465 54.427 54.840 0.086 0.000 1.226 330 L CB 0.050 42.162 42.059 0.088 0.000 1.475 330 L HN 0.072 nan 8.230 nan 0.000 0.428 331 V N -1.639 118.346 119.914 0.117 0.000 2.962 331 V HA 0.705 4.824 4.120 -0.002 0.000 0.313 331 V C -2.540 173.582 176.094 0.046 0.000 1.099 331 V CA -2.312 60.057 62.300 0.114 0.000 0.971 331 V CB 1.875 33.784 31.823 0.144 0.000 1.028 331 V HN 0.060 nan 8.190 nan 0.000 0.430 332 P HA 0.454 nan 4.420 nan 0.000 0.275 332 P C 0.693 177.553 177.300 -0.734 0.000 1.227 332 P CA 1.199 63.997 63.100 -0.504 0.000 0.781 332 P CB 1.246 32.801 31.700 -0.242 0.000 0.906 333 G N 1.369 109.327 108.800 -1.404 0.000 2.168 333 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.197 333 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.197 333 G C -0.144 174.160 174.900 -0.994 0.000 0.997 333 G CA -0.350 44.097 45.100 -1.089 0.000 0.658 333 G HN 0.487 nan 8.290 nan 0.000 0.513 334 Y N 0.199 120.334 120.300 -0.275 0.000 2.738 334 Y HA 0.458 5.007 4.550 -0.002 0.000 0.249 334 Y C 1.050 176.971 175.900 0.035 0.000 1.153 334 Y CA -0.215 57.845 58.100 -0.068 0.000 1.165 334 Y CB 0.240 38.674 38.460 -0.044 0.000 1.235 334 Y HN 0.382 nan 8.280 nan 0.000 0.559 335 E N -0.563 119.760 120.200 0.206 0.000 2.971 335 E HA -0.206 4.143 4.350 -0.002 0.000 0.278 335 E C 0.088 176.835 176.600 0.245 0.000 1.009 335 E CA 0.510 57.052 56.400 0.237 0.000 0.862 335 E CB -1.239 28.543 29.700 0.137 0.000 1.436 335 E HN 0.396 nan 8.360 nan 0.000 0.434 336 A N 0.461 123.443 122.820 0.270 0.000 2.356 336 A HA 0.699 5.018 4.320 -0.002 0.000 0.323 336 A C -2.592 175.146 177.584 0.257 0.000 1.119 336 A CA -1.561 50.609 52.037 0.222 0.000 0.790 336 A CB 1.060 20.164 19.000 0.174 0.000 1.273 336 A HN -0.141 nan 8.150 nan 0.000 0.452 337 P HA 0.302 nan 4.420 nan 0.000 0.271 337 P C 0.214 177.641 177.300 0.212 0.000 1.218 337 P CA 0.072 63.284 63.100 0.187 0.000 0.780 337 P CB 0.365 32.142 31.700 0.128 0.000 0.901 338 I N -1.369 119.343 120.570 0.236 0.000 4.338 338 I HA 0.386 4.555 4.170 -0.002 0.000 0.329 338 I C -0.245 175.966 176.117 0.157 0.000 1.378 338 I CA -0.278 61.145 61.300 0.204 0.000 1.170 338 I CB -0.031 38.117 38.000 0.246 0.000 1.206 338 I HN 0.191 nan 8.210 nan 0.000 0.432 339 N N 0.743 119.526 118.700 0.139 0.000 3.020 339 N HA 0.390 5.129 4.740 -0.002 0.000 0.248 339 N C -1.188 174.392 175.510 0.117 0.000 1.480 339 N CA -0.927 52.191 53.050 0.113 0.000 0.874 339 N CB 0.804 39.342 38.487 0.085 0.000 1.433 339 N HN 0.078 nan 8.380 nan 0.000 0.530 340 L N 0.573 121.861 121.223 0.109 0.000 2.512 340 L HA 0.502 4.841 4.340 -0.002 0.000 0.247 340 L C -0.049 176.891 176.870 0.118 0.000 1.204 340 L CA -0.822 54.094 54.840 0.127 0.000 1.153 340 L CB -0.197 41.930 42.059 0.113 0.000 1.415 340 L HN 0.528 nan 8.230 nan 0.000 0.406 341 V N -0.477 119.508 119.914 0.119 0.000 2.864 341 V HA 0.610 4.729 4.120 -0.002 0.000 0.314 341 V C -0.810 175.392 176.094 0.181 0.000 1.073 341 V CA -0.705 61.664 62.300 0.115 0.000 0.956 341 V CB 1.927 33.763 31.823 0.021 0.000 1.023 341 V HN 0.434 nan 8.190 nan 0.000 0.435 342 Y N 2.317 122.629 120.300 0.020 0.000 2.420 342 Y HA 0.890 5.439 4.550 -0.002 0.000 0.334 342 Y C -0.120 175.805 175.900 0.041 0.000 1.094 342 Y CA -0.280 57.845 58.100 0.041 0.000 1.126 342 Y CB 1.982 40.473 38.460 0.053 0.000 1.217 342 Y HN 1.004 nan 8.280 nan 0.000 0.462 343 S N 2.610 118.311 115.700 0.002 0.000 2.560 343 S HA 0.202 4.671 4.470 -0.002 0.000 0.283 343 S C -1.566 173.080 174.600 0.077 0.000 1.141 343 S CA -0.996 57.186 58.200 -0.030 0.000 0.902 343 S CB 1.057 64.217 63.200 -0.066 0.000 1.104 343 S HN 1.010 nan 8.310 nan 0.000 0.454 344 Q N 3.386 123.253 119.800 0.111 0.000 2.373 344 Q HA 0.524 4.863 4.340 -0.002 0.000 0.255 344 Q C 0.527 176.522 176.000 -0.008 0.000 0.980 344 Q CA -0.345 55.463 55.803 0.009 0.000 0.882 344 Q CB 0.427 29.086 28.738 -0.133 0.000 1.249 344 Q HN 0.836 nan 8.270 nan 0.000 0.438 345 R N 0.426 120.917 120.500 -0.016 0.000 3.994 345 R HA -0.209 4.130 4.340 -0.002 0.000 0.403 345 R C -0.937 175.346 176.300 -0.029 0.000 1.126 345 R CA 1.021 57.109 56.100 -0.020 0.000 1.143 345 R CB -1.052 29.233 30.300 -0.025 0.000 1.695 345 R HN 0.884 nan 8.270 nan 0.000 0.555 346 N N 0.591 119.272 118.700 -0.031 0.000 2.546 346 N HA 0.186 4.925 4.740 -0.002 0.000 0.238 346 N C 0.323 175.794 175.510 -0.064 0.000 0.984 346 N CA -0.314 52.704 53.050 -0.053 0.000 0.935 346 N CB 0.789 39.242 38.487 -0.057 0.000 1.122 346 N HN 0.202 nan 8.380 nan 0.000 0.510 347 R N 0.543 121.002 120.500 -0.068 0.000 2.313 347 R HA 0.019 4.358 4.340 -0.002 0.000 0.199 347 R C 1.253 177.530 176.300 -0.038 0.000 0.958 347 R CA 0.536 56.602 56.100 -0.058 0.000 1.047 347 R CB 0.230 30.504 30.300 -0.044 0.000 0.955 347 R HN 0.526 nan 8.270 nan 0.000 0.481 348 S N -0.983 114.642 115.700 -0.126 0.000 2.575 348 S HA 0.249 4.718 4.470 -0.002 0.000 0.215 348 S C 0.724 175.223 174.600 -0.169 0.000 0.966 348 S CA -0.369 57.666 58.200 -0.274 0.000 0.911 348 S CB 0.546 63.276 63.200 -0.782 0.000 0.780 348 S HN 0.192 nan 8.310 nan 0.000 0.514 349 A N 0.132 122.904 122.820 -0.079 0.000 2.252 349 A HA 0.614 4.933 4.320 -0.002 0.000 0.305 349 A C 1.373 178.987 177.584 0.049 0.000 1.097 349 A CA -0.362 51.665 52.037 -0.017 0.000 0.849 349 A CB 0.455 19.450 19.000 -0.008 0.000 1.142 349 A HN 0.409 nan 8.150 nan 0.000 0.499 350 C N -0.189 119.176 119.300 0.108 0.000 2.486 350 C HA 0.275 4.734 4.460 -0.002 0.000 0.279 350 C C 0.624 175.764 174.990 0.251 0.000 1.302 350 C CA 0.822 59.948 59.018 0.181 0.000 1.720 350 C CB -0.697 27.184 27.740 0.236 0.000 2.030 350 C HN 0.498 nan 8.230 nan 0.000 0.490 351 V N 2.558 122.612 119.914 0.233 0.000 2.407 351 V HA 0.383 4.502 4.120 -0.002 0.000 0.291 351 V C -0.167 176.018 176.094 0.151 0.000 1.018 351 V CA -0.418 62.017 62.300 0.225 0.000 0.842 351 V CB 1.195 33.157 31.823 0.231 0.000 0.996 351 V HN 0.416 nan 8.190 nan 0.000 0.426 352 R N 5.515 126.047 120.500 0.054 0.000 2.428 352 R HA 0.569 4.908 4.340 -0.002 0.000 0.294 352 R C -1.022 175.295 176.300 0.028 0.000 1.000 352 R CA -0.692 55.421 56.100 0.023 0.000 0.960 352 R CB 1.081 31.351 30.300 -0.051 0.000 1.076 352 R HN 0.539 nan 8.270 nan 0.000 0.475 353 I N 6.451 127.055 120.570 0.057 0.000 2.306 353 I HA 0.299 4.468 4.170 -0.002 0.000 0.288 353 I C -2.051 174.073 176.117 0.011 0.000 1.036 353 I CA -3.094 58.228 61.300 0.038 0.000 1.221 353 I CB 0.800 38.835 38.000 0.058 0.000 1.385 353 I HN 0.550 nan 8.210 nan 0.000 0.472 354 P HA 0.124 nan 4.420 nan 0.000 0.269 354 P C -0.308 177.008 177.300 0.026 0.000 1.209 354 P CA -0.288 62.840 63.100 0.046 0.000 0.776 354 P CB 1.018 32.787 31.700 0.115 0.000 0.876 355 I N 3.347 123.929 120.570 0.020 0.000 2.347 355 I HA 0.052 4.221 4.170 -0.002 0.000 0.294 355 I C 1.569 177.696 176.117 0.018 0.000 1.090 355 I CA 0.537 61.841 61.300 0.007 0.000 1.314 355 I CB -0.574 37.426 38.000 -0.001 0.000 1.423 355 I HN 0.456 nan 8.210 nan 0.000 0.503 356 T N 1.225 115.789 114.554 0.017 0.000 3.043 356 T HA 0.473 4.822 4.350 -0.002 0.000 0.272 356 T C 0.899 175.601 174.700 0.003 0.000 0.990 356 T CA 0.155 62.264 62.100 0.014 0.000 0.897 356 T CB 0.602 69.480 68.868 0.016 0.000 1.111 356 T HN 0.888 nan 8.240 nan 0.000 0.529 357 G N 2.095 110.902 108.800 0.011 0.000 2.542 357 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.235 357 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.235 357 G C 0.809 175.720 174.900 0.018 0.000 1.286 357 G CA 0.442 45.546 45.100 0.008 0.000 0.904 357 G HN 1.145 nan 8.290 nan 0.000 0.577 358 S N -0.270 115.419 115.700 -0.019 0.000 2.556 358 S HA 0.210 4.679 4.470 -0.002 0.000 0.216 358 S C 0.781 175.201 174.600 -0.301 0.000 0.970 358 S CA 0.956 59.124 58.200 -0.052 0.000 0.912 358 S CB 0.135 63.339 63.200 0.006 0.000 0.790 358 S HN 1.032 nan 8.310 nan 0.000 0.504 359 N N 3.797 122.354 118.700 -0.238 0.000 2.427 359 N HA 0.202 4.941 4.740 -0.002 0.000 0.269 359 N C -1.918 173.315 175.510 -0.462 0.000 1.235 359 N CA -1.780 51.104 53.050 -0.277 0.000 0.934 359 N CB 1.108 39.516 38.487 -0.132 0.000 1.121 359 N HN 0.048 nan 8.380 nan 0.000 0.480 360 P HA -0.072 nan 4.420 nan 0.000 0.221 360 P C 0.680 177.800 177.300 -0.301 0.000 1.150 360 P CA 1.261 63.925 63.100 -0.728 0.000 0.800 360 P CB 0.317 31.689 31.700 -0.545 0.000 0.787 361 K N -0.206 120.093 120.400 -0.169 0.000 2.147 361 K HA -0.010 4.309 4.320 -0.002 0.000 0.205 361 K C 1.972 178.638 176.600 0.110 0.000 1.049 361 K CA 1.396 57.716 56.287 0.056 0.000 0.936 361 K CB -0.467 32.156 32.500 0.206 0.000 0.722 361 K HN 0.067 nan 8.250 nan 0.000 0.446 362 A N 1.356 124.175 122.820 -0.003 0.000 2.208 362 A HA -0.016 4.303 4.320 -0.002 0.000 0.209 362 A C 0.728 178.310 177.584 -0.004 0.000 1.161 362 A CA 0.179 52.212 52.037 -0.007 0.000 0.782 362 A CB -0.027 18.962 19.000 -0.018 0.000 0.816 362 A HN 0.008 nan 8.150 nan 0.000 0.477 363 K N 1.577 121.979 120.400 0.003 0.000 2.416 363 K HA 0.257 4.576 4.320 -0.002 0.000 0.283 363 K C 0.321 176.926 176.600 0.009 0.000 1.037 363 K CA 0.263 56.575 56.287 0.041 0.000 0.995 363 K CB 0.102 32.680 32.500 0.131 0.000 0.938 363 K HN 0.654 nan 8.250 nan 0.000 0.475 364 R N 2.492 122.991 120.500 -0.002 0.000 2.728 364 R HA 0.413 4.752 4.340 -0.002 0.000 0.274 364 R C -1.555 174.719 176.300 -0.044 0.000 1.030 364 R CA -1.149 54.927 56.100 -0.041 0.000 0.876 364 R CB 0.136 30.418 30.300 -0.030 0.000 1.259 364 R HN 0.348 nan 8.270 nan 0.000 0.468 365 L N -1.663 119.502 121.223 -0.098 0.000 2.331 365 L HA 0.645 4.984 4.340 -0.002 0.000 0.275 365 L C -0.345 176.442 176.870 -0.137 0.000 1.022 365 L CA -0.522 54.268 54.840 -0.083 0.000 0.812 365 L CB 1.785 43.791 42.059 -0.089 0.000 1.257 365 L HN 0.772 nan 8.230 nan 0.000 0.435 366 E N 2.280 122.381 120.200 -0.165 0.000 2.092 366 E HA 0.243 4.592 4.350 -0.002 0.000 0.271 366 E C -1.668 174.923 176.600 -0.014 0.000 0.919 366 E CA -0.758 55.455 56.400 -0.312 0.000 0.760 366 E CB 0.896 30.262 29.700 -0.557 0.000 1.106 366 E HN 0.624 nan 8.360 nan 0.000 0.408 367 F N 5.083 124.977 119.950 -0.094 0.000 2.404 367 F HA 0.267 4.793 4.527 -0.002 0.000 0.359 367 F C 0.693 176.530 175.800 0.062 0.000 1.134 367 F CA -0.655 57.360 58.000 0.025 0.000 1.160 367 F CB 0.424 39.485 39.000 0.102 0.000 1.186 367 F HN 0.545 nan 8.300 nan 0.000 0.526 368 R N 2.029 122.495 120.500 -0.057 0.000 2.300 368 R HA -0.024 4.315 4.340 -0.002 0.000 0.199 368 R C 2.270 178.510 176.300 -0.101 0.000 0.920 368 R CA 0.663 56.700 56.100 -0.105 0.000 1.046 368 R CB 0.126 30.305 30.300 -0.202 0.000 0.984 368 R HN 0.618 nan 8.270 nan 0.000 0.493 369 S N 1.153 116.580 115.700 -0.456 0.000 2.368 369 S HA 0.019 4.488 4.470 -0.002 0.000 0.224 369 S C -1.618 172.824 174.600 -0.264 0.000 1.029 369 S CA 0.376 58.348 58.200 -0.379 0.000 0.988 369 S CB -0.467 62.451 63.200 -0.470 0.000 0.838 369 S HN 0.076 nan 8.310 nan 0.000 0.462 370 P HA 0.245 nan 4.420 nan 0.000 0.270 370 P C -0.900 176.418 177.300 0.029 0.000 1.223 370 P CA -0.090 62.973 63.100 -0.062 0.000 0.785 370 P CB 0.498 32.229 31.700 0.051 0.000 0.923 371 D N -1.961 118.479 120.400 0.067 0.000 2.614 371 D HA 0.307 4.946 4.640 -0.002 0.000 0.264 371 D C -0.227 176.150 176.300 0.130 0.000 1.092 371 D CA -0.722 53.330 54.000 0.088 0.000 1.071 371 D CB 0.187 41.019 40.800 0.053 0.000 1.443 371 D HN -0.011 nan 8.370 nan 0.000 0.528 372 S N -1.088 114.707 115.700 0.158 0.000 2.634 372 S HA 0.057 4.526 4.470 -0.002 0.000 0.221 372 S C 1.131 175.804 174.600 0.122 0.000 0.952 372 S CA 0.086 58.377 58.200 0.153 0.000 0.930 372 S CB -0.481 62.867 63.200 0.248 0.000 0.780 372 S HN 0.537 nan 8.310 nan 0.000 0.498 373 S N 0.498 116.273 115.700 0.125 0.000 2.631 373 S HA 0.375 4.844 4.470 -0.002 0.000 0.217 373 S C 0.959 175.632 174.600 0.123 0.000 0.958 373 S CA 0.072 58.340 58.200 0.114 0.000 0.920 373 S CB 0.299 63.557 63.200 0.096 0.000 0.776 373 S HN 0.470 nan 8.310 nan 0.000 0.517 374 G N 1.148 110.033 108.800 0.142 0.000 3.382 374 G HA2 0.383 4.342 3.960 -0.002 0.000 0.183 374 G HA3 0.383 4.342 3.960 -0.002 0.000 0.183 374 G C -1.222 173.772 174.900 0.157 0.000 1.246 374 G CA -0.538 44.687 45.100 0.209 0.000 0.828 374 G HN 0.310 nan 8.290 nan 0.000 0.728 375 N N 1.169 119.983 118.700 0.189 0.000 2.491 375 N HA 0.360 5.099 4.740 -0.002 0.000 0.274 375 N C -1.822 173.640 175.510 -0.080 0.000 1.023 375 N CA -1.845 51.264 53.050 0.100 0.000 0.902 375 N CB 2.921 41.534 38.487 0.211 0.000 1.267 375 N HN -0.018 nan 8.380 nan 0.000 0.503 376 P HA -0.084 nan 4.420 nan 0.000 0.219 376 P C 0.871 177.622 177.300 -0.916 0.000 1.150 376 P CA 1.105 63.718 63.100 -0.813 0.000 0.814 376 P CB 0.227 31.336 31.700 -0.984 0.000 0.787 377 Y N 0.410 120.463 120.300 -0.411 0.000 2.128 377 Y HA -0.155 4.394 4.550 -0.001 0.000 0.284 377 Y C 2.733 178.488 175.900 -0.242 0.000 1.154 377 Y CA 1.145 59.071 58.100 -0.291 0.000 1.149 377 Y CB -1.656 36.694 38.460 -0.185 0.000 0.976 377 Y HN -0.190 nan 8.280 nan 0.000 0.505 378 L N -0.981 120.213 121.223 -0.049 0.000 2.072 378 L HA -0.127 4.212 4.340 -0.002 0.000 0.205 378 L C 2.685 179.545 176.870 -0.017 0.000 1.079 378 L CA 0.901 55.667 54.840 -0.123 0.000 0.752 378 L CB -0.934 41.006 42.059 -0.198 0.000 0.906 378 L HN 0.232 nan 8.230 nan 0.000 0.436 379 A N 0.421 123.264 122.820 0.039 0.000 1.858 379 A HA -0.189 4.130 4.320 -0.002 0.000 0.216 379 A C 2.066 179.862 177.584 0.354 0.000 1.190 379 A CA 1.394 53.560 52.037 0.215 0.000 0.617 379 A CB -0.694 18.442 19.000 0.227 0.000 0.827 379 A HN 0.259 nan 8.150 nan 0.000 0.443 380 F N 1.035 120.969 119.950 -0.027 0.000 2.134 380 F HA -0.118 4.408 4.527 -0.001 0.000 0.299 380 F C 2.867 178.593 175.800 -0.123 0.000 1.097 380 F CA 0.975 58.813 58.000 -0.270 0.000 1.264 380 F CB -1.404 37.103 39.000 -0.821 0.000 1.001 380 F HN 0.165 nan 8.300 nan 0.000 0.479 381 S N 0.264 116.039 115.700 0.125 0.000 2.356 381 S HA -0.160 4.309 4.470 -0.002 0.000 0.223 381 S C 2.392 177.148 174.600 0.261 0.000 1.032 381 S CA 1.177 59.463 58.200 0.144 0.000 1.005 381 S CB -0.734 62.464 63.200 -0.003 0.000 0.867 381 S HN 0.352 nan 8.310 nan 0.000 0.449 382 A N 1.460 124.422 122.820 0.236 0.000 1.933 382 A HA -0.075 4.244 4.320 -0.002 0.000 0.218 382 A C 2.153 179.867 177.584 0.217 0.000 1.175 382 A CA 1.509 53.593 52.037 0.077 0.000 0.628 382 A CB -0.646 18.300 19.000 -0.090 0.000 0.814 382 A HN 0.476 nan 8.150 nan 0.000 0.444 383 M N -1.315 118.486 119.600 0.334 0.000 2.108 383 M HA -0.148 4.331 4.480 -0.002 0.000 0.261 383 M C 2.202 178.669 176.300 0.278 0.000 1.066 383 M CA 1.600 57.117 55.300 0.362 0.000 1.107 383 M CB -0.446 32.504 32.600 0.584 0.000 1.356 383 M HN 0.473 nan 8.290 nan 0.000 0.406 384 L N 0.477 121.940 121.223 0.400 0.000 2.017 384 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 384 L C 2.311 179.273 176.870 0.152 0.000 1.073 384 L CA 1.869 56.921 54.840 0.353 0.000 0.745 384 L CB -0.511 41.813 42.059 0.442 0.000 0.894 384 L HN 0.246 nan 8.230 nan 0.000 0.432 385 M N -0.470 119.233 119.600 0.172 0.000 2.149 385 M HA -0.152 4.327 4.480 -0.002 0.000 0.261 385 M C 2.410 178.799 176.300 0.149 0.000 1.064 385 M CA 1.817 57.202 55.300 0.141 0.000 1.102 385 M CB -1.904 30.732 32.600 0.059 0.000 1.369 385 M HN 0.455 nan 8.290 nan 0.000 0.408 386 A N 0.086 122.985 122.820 0.131 0.000 1.898 386 A HA 0.052 4.371 4.320 -0.002 0.000 0.216 386 A C 2.474 179.969 177.584 -0.149 0.000 1.181 386 A CA 1.840 53.876 52.037 -0.003 0.000 0.620 386 A CB -1.381 17.614 19.000 -0.008 0.000 0.819 386 A HN 0.499 nan 8.150 nan 0.000 0.442 387 G N -0.204 108.315 108.800 -0.469 0.000 2.418 387 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.217 387 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.217 387 G C 1.545 176.145 174.900 -0.500 0.000 1.158 387 G CA 0.985 45.433 45.100 -1.087 0.000 0.771 387 G HN 0.414 nan 8.290 nan 0.000 0.545 388 L N 0.216 121.313 121.223 -0.211 0.000 2.093 388 L HA -0.046 4.293 4.340 -0.002 0.000 0.208 388 L C 2.506 179.406 176.870 0.050 0.000 1.085 388 L CA 1.416 56.267 54.840 0.019 0.000 0.755 388 L CB -0.358 41.798 42.059 0.162 0.000 0.904 388 L HN 0.207 nan 8.230 nan 0.000 0.435 389 D N 0.033 120.471 120.400 0.063 0.000 2.144 389 D HA -0.141 4.498 4.640 -0.002 0.000 0.199 389 D C 2.125 178.444 176.300 0.032 0.000 0.984 389 D CA 1.288 55.346 54.000 0.097 0.000 0.834 389 D CB 0.036 40.946 40.800 0.183 0.000 0.955 389 D HN 0.214 nan 8.370 nan 0.000 0.465 390 G N 0.151 108.943 108.800 -0.014 0.000 2.402 390 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.216 390 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.216 390 G C 1.732 176.600 174.900 -0.053 0.000 1.162 390 G CA 0.654 45.719 45.100 -0.059 0.000 0.777 390 G HN 0.340 nan 8.290 nan 0.000 0.539 391 I N 0.127 120.699 120.570 0.004 0.000 2.202 391 I HA -0.078 4.091 4.170 -0.002 0.000 0.242 391 I C 2.680 178.773 176.117 -0.040 0.000 1.091 391 I CA 1.249 62.574 61.300 0.041 0.000 1.368 391 I CB -0.145 37.917 38.000 0.104 0.000 1.058 391 I HN 0.090 nan 8.210 nan 0.000 0.410 392 K N 0.796 121.186 120.400 -0.017 0.000 2.057 392 K HA -0.120 4.199 4.320 -0.002 0.000 0.207 392 K C 1.414 177.976 176.600 -0.064 0.000 1.049 392 K CA 1.325 57.600 56.287 -0.019 0.000 0.931 392 K CB 0.066 32.581 32.500 0.026 0.000 0.714 392 K HN 0.276 nan 8.250 nan 0.000 0.440 393 N N 1.065 119.710 118.700 -0.091 0.000 2.268 393 N HA 0.006 4.745 4.740 -0.002 0.000 0.204 393 N C -0.820 174.552 175.510 -0.230 0.000 1.124 393 N CA 0.234 53.206 53.050 -0.129 0.000 0.838 393 N CB 0.597 39.019 38.487 -0.109 0.000 0.994 393 N HN 0.111 nan 8.380 nan 0.000 0.489 394 K N 0.969 121.152 120.400 -0.361 0.000 3.311 394 K HA -0.175 4.144 4.320 -0.002 0.000 0.270 394 K C -0.431 175.845 176.600 -0.541 0.000 0.927 394 K CA 0.411 56.228 56.287 -0.784 0.000 0.706 394 K CB -1.521 30.607 32.500 -0.621 0.000 1.418 394 K HN 0.354 nan 8.250 nan 0.000 0.459 395 I N 1.862 122.235 120.570 -0.329 0.000 2.517 395 I HA -0.024 4.145 4.170 -0.002 0.000 0.285 395 I C 0.995 177.098 176.117 -0.023 0.000 1.106 395 I CA 0.125 61.308 61.300 -0.196 0.000 1.402 395 I CB 0.402 38.252 38.000 -0.250 0.000 1.399 395 I HN 0.078 nan 8.210 nan 0.000 0.535 396 E N 8.616 128.809 120.200 -0.010 0.000 2.200 396 E HA 0.307 4.656 4.350 -0.002 0.000 0.283 396 E C -2.084 174.523 176.600 0.011 0.000 1.015 396 E CA -1.735 54.700 56.400 0.058 0.000 0.819 396 E CB 0.858 30.586 29.700 0.047 0.000 1.081 396 E HN 0.350 nan 8.360 nan 0.000 0.397 397 P HA 0.037 nan 4.420 nan 0.000 0.274 397 P C -0.304 177.045 177.300 0.081 0.000 1.231 397 P CA -0.362 62.750 63.100 0.020 0.000 0.790 397 P CB 0.651 32.308 31.700 -0.071 0.000 0.951 398 Q N 1.248 121.098 119.800 0.083 0.000 2.421 398 Q HA 0.402 4.741 4.340 -0.002 0.000 0.255 398 Q C -0.081 175.964 176.000 0.075 0.000 1.013 398 Q CA -0.807 55.032 55.803 0.060 0.000 0.895 398 Q CB 0.096 28.855 28.738 0.035 0.000 1.271 398 Q HN 0.500 nan 8.270 nan 0.000 0.460 399 A N 3.286 126.100 122.820 -0.010 0.000 2.587 399 A HA 0.171 4.490 4.320 -0.002 0.000 0.235 399 A C -1.844 175.594 177.584 -0.244 0.000 1.044 399 A CA -0.880 51.088 52.037 -0.115 0.000 0.754 399 A CB -0.736 18.187 19.000 -0.128 0.000 0.968 399 A HN 0.708 nan 8.150 nan 0.000 0.509 400 P HA 0.185 nan 4.420 nan 0.000 0.266 400 P C -0.761 176.283 177.300 -0.427 0.000 1.195 400 P CA 0.073 62.702 63.100 -0.784 0.000 0.768 400 P CB 0.548 31.400 31.700 -1.414 0.000 0.838 401 V N 3.370 123.110 119.914 -0.290 0.000 2.326 401 V HA 0.136 4.255 4.120 -0.002 0.000 0.281 401 V C 0.092 176.103 176.094 -0.137 0.000 1.015 401 V CA -0.259 61.936 62.300 -0.175 0.000 0.823 401 V CB 1.118 32.870 31.823 -0.118 0.000 1.009 401 V HN 0.398 nan 8.190 nan 0.000 0.436 402 D N 4.885 125.220 120.400 -0.108 0.000 3.057 402 D HA 0.330 4.969 4.640 -0.002 0.000 0.246 402 D C 0.170 176.431 176.300 -0.064 0.000 1.238 402 D CA 0.178 54.140 54.000 -0.064 0.000 0.949 402 D CB 0.362 41.151 40.800 -0.018 0.000 1.086 402 D HN 0.561 nan 8.370 nan 0.000 0.487 403 K N -0.341 120.009 120.400 -0.083 0.000 2.466 403 K HA 0.253 4.572 4.320 -0.002 0.000 0.260 403 K C -0.665 175.864 176.600 -0.119 0.000 1.011 403 K CA -1.009 55.228 56.287 -0.083 0.000 0.871 403 K CB 1.770 34.227 32.500 -0.072 0.000 1.404 403 K HN -0.202 nan 8.250 nan 0.000 0.450 404 D N 1.968 122.297 120.400 -0.118 0.000 2.363 404 D HA 0.019 4.658 4.640 -0.002 0.000 0.263 404 D C 0.591 176.771 176.300 -0.200 0.000 1.258 404 D CA 0.270 54.165 54.000 -0.174 0.000 0.907 404 D CB 0.589 41.326 40.800 -0.105 0.000 1.107 404 D HN 0.444 nan 8.370 nan 0.000 0.495 405 L N 3.881 124.899 121.223 -0.342 0.000 2.395 405 L HA -0.133 4.206 4.340 -0.002 0.000 0.218 405 L C 1.351 178.127 176.870 -0.156 0.000 1.130 405 L CA 0.341 55.028 54.840 -0.255 0.000 0.826 405 L CB -0.261 41.645 42.059 -0.255 0.000 0.941 405 L HN 0.470 nan 8.230 nan 0.000 0.451 406 Y N -0.408 119.883 120.300 -0.014 0.000 2.457 406 Y HA -0.033 4.516 4.550 -0.002 0.000 0.292 406 Y C 2.111 177.999 175.900 -0.019 0.000 1.125 406 Y CA 0.079 58.169 58.100 -0.017 0.000 1.254 406 Y CB -0.266 38.171 38.460 -0.039 0.000 1.012 406 Y HN 0.115 nan 8.280 nan 0.000 0.555 407 E N 0.292 120.536 120.200 0.075 0.000 2.476 407 E HA 0.170 4.519 4.350 -0.002 0.000 0.196 407 E C 0.090 176.698 176.600 0.013 0.000 1.029 407 E CA -0.053 56.370 56.400 0.039 0.000 0.896 407 E CB 0.056 29.766 29.700 0.018 0.000 1.012 407 E HN 0.377 nan 8.360 nan 0.000 0.475 408 L N 3.618 124.846 121.223 0.008 0.000 2.485 408 L HA 0.066 4.405 4.340 -0.002 0.000 0.275 408 L C -1.694 175.182 176.870 0.009 0.000 1.207 408 L CA -1.230 53.609 54.840 -0.001 0.000 0.855 408 L CB -0.145 41.912 42.059 -0.005 0.000 1.114 408 L HN -0.127 nan 8.230 nan 0.000 0.485 409 P HA 0.104 nan 4.420 nan 0.000 0.269 409 P C -2.242 175.064 177.300 0.010 0.000 1.209 409 P CA -1.338 61.765 63.100 0.006 0.000 0.776 409 P CB 0.177 31.877 31.700 0.001 0.000 0.876 410 P HA -0.265 nan 4.420 nan 0.000 0.219 410 P C 1.555 178.862 177.300 0.013 0.000 1.161 410 P CA 1.930 65.039 63.100 0.015 0.000 0.909 410 P CB -0.090 31.618 31.700 0.014 0.000 0.793 411 E N 0.044 120.249 120.200 0.008 0.000 2.152 411 E HA -0.205 4.144 4.350 -0.002 0.000 0.192 411 E C 1.983 178.585 176.600 0.005 0.000 0.983 411 E CA 1.293 57.697 56.400 0.006 0.000 0.818 411 E CB -0.892 28.811 29.700 0.004 0.000 0.758 411 E HN 0.357 nan 8.360 nan 0.000 0.467 412 E N 0.709 120.910 120.200 0.002 0.000 2.107 412 E HA -0.041 4.308 4.350 -0.002 0.000 0.191 412 E C 2.070 178.671 176.600 0.002 0.000 0.982 412 E CA 0.888 57.287 56.400 -0.002 0.000 0.809 412 E CB -0.040 29.654 29.700 -0.009 0.000 0.756 412 E HN 0.337 nan 8.360 nan 0.000 0.459 413 A N 1.193 124.019 122.820 0.009 0.000 1.902 413 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 413 A C 2.273 179.871 177.584 0.023 0.000 1.181 413 A CA 1.620 53.669 52.037 0.019 0.000 0.623 413 A CB -0.563 18.454 19.000 0.028 0.000 0.818 413 A HN 0.343 nan 8.150 nan 0.000 0.443 414 A N -0.040 122.792 122.820 0.020 0.000 2.235 414 A HA 0.169 4.488 4.320 -0.002 0.000 0.208 414 A C 2.007 179.601 177.584 0.017 0.000 1.172 414 A CA 1.470 53.520 52.037 0.021 0.000 0.786 414 A CB -0.601 18.411 19.000 0.019 0.000 0.804 414 A HN 0.939 nan 8.150 nan 0.000 0.479 415 S N -1.065 114.643 115.700 0.013 0.000 2.540 415 S HA 0.407 4.876 4.470 -0.002 0.000 0.218 415 S C 0.209 174.816 174.600 0.012 0.000 0.977 415 S CA -0.346 57.859 58.200 0.009 0.000 0.918 415 S CB -0.329 62.872 63.200 0.003 0.000 0.806 415 S HN 0.311 nan 8.310 nan 0.000 0.496 416 I N 2.446 123.027 120.570 0.017 0.000 2.433 416 I HA 0.444 4.613 4.170 -0.002 0.000 0.292 416 I C -2.740 173.398 176.117 0.035 0.000 1.001 416 I CA -2.898 58.416 61.300 0.023 0.000 1.119 416 I CB 1.953 39.965 38.000 0.020 0.000 1.289 416 I HN -0.080 nan 8.210 nan 0.000 0.438 417 P HA 0.042 nan 4.420 nan 0.000 0.264 417 P C -0.889 176.449 177.300 0.062 0.000 1.193 417 P CA -0.201 62.927 63.100 0.047 0.000 0.763 417 P CB 0.339 32.066 31.700 0.045 0.000 0.810 418 Q N 1.231 121.071 119.800 0.066 0.000 2.312 418 Q HA 0.218 4.557 4.340 -0.002 0.000 0.236 418 Q C 0.478 176.538 176.000 0.101 0.000 0.965 418 Q CA -0.090 55.763 55.803 0.084 0.000 0.894 418 Q CB 0.164 28.949 28.738 0.078 0.000 1.225 418 Q HN 0.479 nan 8.270 nan 0.000 0.478 419 T N -0.991 113.639 114.554 0.127 0.000 2.900 419 T HA 0.299 4.648 4.350 -0.002 0.000 0.307 419 T C -2.202 172.591 174.700 0.156 0.000 1.065 419 T CA -1.347 60.848 62.100 0.158 0.000 1.105 419 T CB -0.186 68.791 68.868 0.181 0.000 0.979 419 T HN 0.241 nan 8.240 nan 0.000 0.544 420 P HA 0.151 nan 4.420 nan 0.000 0.266 420 P C 0.854 178.229 177.300 0.126 0.000 1.193 420 P CA -0.223 62.947 63.100 0.118 0.000 0.770 420 P CB 0.266 32.032 31.700 0.111 0.000 0.836 421 T N 0.188 114.752 114.554 0.016 0.000 2.896 421 T HA -0.046 4.303 4.350 -0.002 0.000 0.263 421 T C 0.630 175.278 174.700 -0.087 0.000 1.050 421 T CA 0.987 63.101 62.100 0.022 0.000 1.140 421 T CB -0.099 68.770 68.868 0.002 0.000 0.877 421 T HN 0.633 nan 8.240 nan 0.000 0.457 422 Q N -0.728 118.845 119.800 -0.379 0.000 2.534 422 Q HA 0.484 4.823 4.340 -0.002 0.000 0.290 422 Q C 0.273 175.751 176.000 -0.871 0.000 0.991 422 Q CA -0.808 54.662 55.803 -0.555 0.000 0.783 422 Q CB 1.131 29.742 28.738 -0.212 0.000 1.470 422 Q HN -0.019 nan 8.270 nan 0.000 0.406 423 L N 2.007 122.799 121.223 -0.717 0.000 2.042 423 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 423 L C 2.332 179.079 176.870 -0.206 0.000 1.076 423 L CA 3.071 57.679 54.840 -0.387 0.000 0.749 423 L CB -0.632 41.404 42.059 -0.039 0.000 0.893 423 L HN 0.935 nan 8.230 nan 0.000 0.432 424 S N -1.582 114.020 115.700 -0.163 0.000 2.400 424 S HA -0.211 4.258 4.470 -0.002 0.000 0.232 424 S C 1.726 176.275 174.600 -0.085 0.000 1.025 424 S CA 1.297 59.438 58.200 -0.097 0.000 0.993 424 S CB -0.764 62.391 63.200 -0.076 0.000 0.808 424 S HN 0.531 nan 8.310 nan 0.000 0.478 425 D N 1.699 122.027 120.400 -0.121 0.000 2.097 425 D HA -0.068 4.571 4.640 -0.002 0.000 0.197 425 D C 2.333 178.607 176.300 -0.044 0.000 0.984 425 D CA 1.695 55.647 54.000 -0.080 0.000 0.826 425 D CB -0.667 40.076 40.800 -0.097 0.000 0.973 425 D HN 0.544 nan 8.370 nan 0.000 0.460 426 V N -0.830 119.048 119.914 -0.060 0.000 2.548 426 V HA -0.122 3.997 4.120 -0.002 0.000 0.249 426 V C 2.192 178.311 176.094 0.041 0.000 1.055 426 V CA 0.809 63.125 62.300 0.027 0.000 1.065 426 V CB -0.457 31.426 31.823 0.100 0.000 0.681 426 V HN 0.016 nan 8.190 nan 0.000 0.462 427 I N 1.278 121.855 120.570 0.012 0.000 2.202 427 I HA -0.131 4.038 4.170 -0.002 0.000 0.242 427 I C 2.440 178.576 176.117 0.032 0.000 1.091 427 I CA 1.850 63.162 61.300 0.021 0.000 1.368 427 I CB -1.372 36.623 38.000 -0.008 0.000 1.058 427 I HN 0.321 nan 8.210 nan 0.000 0.410 428 D N 0.524 120.935 120.400 0.018 0.000 2.116 428 D HA -0.230 4.409 4.640 -0.002 0.000 0.193 428 D C 2.296 178.628 176.300 0.053 0.000 0.998 428 D CA 1.275 55.292 54.000 0.029 0.000 0.836 428 D CB -0.214 40.593 40.800 0.012 0.000 0.951 428 D HN 0.088 nan 8.370 nan 0.000 0.449 429 R N 0.336 120.869 120.500 0.055 0.000 2.092 429 R HA -0.022 4.317 4.340 -0.002 0.000 0.231 429 R C 2.101 178.473 176.300 0.121 0.000 1.119 429 R CA 0.535 56.681 56.100 0.077 0.000 0.970 429 R CB -0.847 29.494 30.300 0.068 0.000 0.864 429 R HN 0.185 nan 8.270 nan 0.000 0.440 430 L N 0.990 122.285 121.223 0.121 0.000 2.046 430 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 430 L C 2.072 179.075 176.870 0.221 0.000 1.077 430 L CA 2.138 57.069 54.840 0.151 0.000 0.747 430 L CB -0.634 41.466 42.059 0.067 0.000 0.896 430 L HN 0.395 nan 8.230 nan 0.000 0.432 431 E N -0.778 119.518 120.200 0.159 0.000 2.110 431 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 431 E C 2.004 178.754 176.600 0.249 0.000 0.988 431 E CA 1.093 57.601 56.400 0.181 0.000 0.804 431 E CB -0.119 29.642 29.700 0.101 0.000 0.745 431 E HN 0.630 nan 8.360 nan 0.000 0.458 432 A N 0.226 123.145 122.820 0.164 0.000 1.975 432 A HA -0.046 4.273 4.320 -0.002 0.000 0.215 432 A C 0.609 178.233 177.584 0.066 0.000 1.170 432 A CA 1.069 53.168 52.037 0.103 0.000 0.656 432 A CB 0.250 19.293 19.000 0.071 0.000 0.821 432 A HN 0.279 nan 8.150 nan 0.000 0.449 433 D N -1.185 119.282 120.400 0.112 0.000 2.375 433 D HA 0.262 4.901 4.640 -0.002 0.000 0.241 433 D C -0.254 176.136 176.300 0.151 0.000 1.361 433 D CA -0.442 53.596 54.000 0.063 0.000 0.995 433 D CB 0.361 41.226 40.800 0.109 0.000 1.312 433 D HN 0.425 nan 8.370 nan 0.000 0.576 434 H N 1.991 121.103 119.070 0.070 0.000 3.007 434 H HA 0.266 4.821 4.556 -0.002 0.000 0.251 434 H C 0.196 175.409 175.328 -0.192 0.000 1.188 434 H CA -0.333 55.663 56.048 -0.088 0.000 1.017 434 H CB 0.357 30.053 29.762 -0.110 0.000 1.805 434 H HN 0.203 nan 8.280 nan 0.000 0.659 435 E N 1.721 121.844 120.200 -0.129 0.000 2.110 435 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 435 E C 1.757 178.321 176.600 -0.060 0.000 0.988 435 E CA 1.443 57.794 56.400 -0.081 0.000 0.804 435 E CB -0.492 29.192 29.700 -0.027 0.000 0.745 435 E HN 0.786 nan 8.360 nan 0.000 0.458 436 Y N -0.084 120.136 120.300 -0.132 0.000 2.315 436 Y HA -0.089 4.461 4.550 -0.001 0.000 0.288 436 Y C 2.103 177.886 175.900 -0.195 0.000 1.154 436 Y CA 0.789 58.774 58.100 -0.191 0.000 1.229 436 Y CB -0.759 37.440 38.460 -0.435 0.000 0.980 436 Y HN -0.091 nan 8.280 nan 0.000 0.540 437 L N 0.658 121.380 121.223 -0.835 0.000 2.179 437 L HA -0.064 4.275 4.340 -0.002 0.000 0.208 437 L C 2.447 179.170 176.870 -0.244 0.000 1.096 437 L CA 1.476 55.898 54.840 -0.697 0.000 0.779 437 L CB -0.662 40.742 42.059 -1.093 0.000 0.922 437 L HN 0.449 nan 8.230 nan 0.000 0.443 438 T N -3.795 110.657 114.554 -0.170 0.000 3.148 438 T HA 0.041 4.390 4.350 -0.002 0.000 0.253 438 T C 0.713 175.343 174.700 -0.118 0.000 1.134 438 T CA -0.218 61.842 62.100 -0.068 0.000 1.051 438 T CB -0.256 68.616 68.868 0.007 0.000 0.959 438 T HN 0.068 nan 8.240 nan 0.000 0.525 439 E N 1.651 121.741 120.200 -0.184 0.000 2.465 439 E HA 0.271 4.621 4.350 -0.002 0.000 0.260 439 E C 1.440 177.770 176.600 -0.450 0.000 0.980 439 E CA 0.914 57.169 56.400 -0.241 0.000 0.927 439 E CB 0.333 29.891 29.700 -0.237 0.000 0.934 439 E HN 0.563 nan 8.360 nan 0.000 0.459 440 G N 2.965 111.635 108.800 -0.216 0.000 2.186 440 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.266 440 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.266 440 G C 0.931 175.765 174.900 -0.109 0.000 0.982 440 G CA 0.664 45.701 45.100 -0.105 0.000 0.670 440 G HN 1.207 nan 8.290 nan 0.000 0.533 441 G N -2.269 106.456 108.800 -0.125 0.000 2.179 441 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.257 441 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.257 441 G C 1.309 176.128 174.900 -0.136 0.000 1.010 441 G CA 1.123 46.165 45.100 -0.098 0.000 0.736 441 G HN 1.460 nan 8.290 nan 0.000 0.513 442 V N -1.014 118.789 119.914 -0.185 0.000 2.237 442 V HA 0.084 4.203 4.120 -0.002 0.000 0.245 442 V C 1.524 177.428 176.094 -0.317 0.000 1.046 442 V CA 1.859 64.026 62.300 -0.222 0.000 1.007 442 V CB -0.417 31.283 31.823 -0.205 0.000 0.638 442 V HN 0.355 nan 8.190 nan 0.000 0.445 443 F N 0.286 120.081 119.950 -0.259 0.000 2.422 443 F HA 0.488 5.014 4.527 -0.001 0.000 0.333 443 F C 0.664 176.355 175.800 -0.181 0.000 1.095 443 F CA -0.579 57.270 58.000 -0.252 0.000 1.038 443 F CB 1.432 40.243 39.000 -0.314 0.000 1.156 443 F HN 0.021 nan 8.300 nan 0.000 0.483 444 T N -1.320 113.233 114.554 -0.002 0.000 2.952 444 T HA 0.282 4.631 4.350 -0.002 0.000 0.286 444 T C 0.789 175.497 174.700 0.013 0.000 1.024 444 T CA -0.953 61.139 62.100 -0.012 0.000 1.029 444 T CB 1.299 70.130 68.868 -0.061 0.000 1.094 444 T HN 0.401 nan 8.240 nan 0.000 0.515 445 N N 1.551 120.262 118.700 0.017 0.000 2.149 445 N HA -0.141 4.598 4.740 -0.002 0.000 0.188 445 N C 1.671 177.185 175.510 0.007 0.000 1.019 445 N CA 1.560 54.618 53.050 0.015 0.000 0.857 445 N CB -0.407 38.110 38.487 0.050 0.000 0.997 445 N HN 0.860 nan 8.380 nan 0.000 0.426 446 D N 0.740 121.142 120.400 0.003 0.000 2.178 446 D HA -0.161 4.478 4.640 -0.002 0.000 0.201 446 D C 2.063 178.377 176.300 0.024 0.000 0.980 446 D CA 0.489 54.494 54.000 0.007 0.000 0.842 446 D CB -0.567 40.222 40.800 -0.018 0.000 0.948 446 D HN 0.275 nan 8.370 nan 0.000 0.472 447 L N 0.200 121.430 121.223 0.011 0.000 2.027 447 L HA -0.082 4.257 4.340 -0.002 0.000 0.206 447 L C 2.738 179.722 176.870 0.189 0.000 1.074 447 L CA 0.833 55.714 54.840 0.067 0.000 0.745 447 L CB -0.167 41.898 42.059 0.011 0.000 0.898 447 L HN -0.087 nan 8.230 nan 0.000 0.433 448 I N -0.133 120.520 120.570 0.138 0.000 2.226 448 I HA -0.318 3.851 4.170 -0.002 0.000 0.245 448 I C 2.350 178.535 176.117 0.113 0.000 1.100 448 I CA 1.511 62.883 61.300 0.120 0.000 1.374 448 I CB -0.276 37.632 38.000 -0.154 0.000 1.057 448 I HN 0.323 nan 8.210 nan 0.000 0.413 449 E N 0.122 120.357 120.200 0.058 0.000 2.106 449 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 449 E C 2.118 178.798 176.600 0.132 0.000 0.984 449 E CA 1.717 58.161 56.400 0.073 0.000 0.806 449 E CB -0.062 29.668 29.700 0.051 0.000 0.750 449 E HN 0.443 nan 8.360 nan 0.000 0.458 450 T N 0.568 115.223 114.554 0.168 0.000 2.777 450 T HA -0.178 4.171 4.350 -0.002 0.000 0.266 450 T C 1.231 176.103 174.700 0.286 0.000 1.040 450 T CA 0.823 63.047 62.100 0.208 0.000 1.141 450 T CB -0.287 68.700 68.868 0.198 0.000 0.868 450 T HN 0.404 nan 8.240 nan 0.000 0.444 451 W N 1.666 123.036 121.300 0.116 0.000 2.354 451 W HA -0.120 4.538 4.660 -0.002 0.000 0.315 451 W C 1.895 178.468 176.519 0.090 0.000 1.206 451 W CA 0.989 58.402 57.345 0.113 0.000 1.290 451 W CB -0.533 28.990 29.460 0.106 0.000 1.152 451 W HN 0.225 nan 8.180 nan 0.000 0.489 452 I N 0.435 121.130 120.570 0.209 0.000 2.163 452 I HA -0.376 3.793 4.170 -0.002 0.000 0.243 452 I C 2.844 178.978 176.117 0.028 0.000 1.085 452 I CA 1.879 63.224 61.300 0.075 0.000 1.347 452 I CB -0.903 37.143 38.000 0.077 0.000 1.044 452 I HN -0.094 nan 8.210 nan 0.000 0.408 453 S N 0.283 116.025 115.700 0.071 0.000 2.356 453 S HA -0.223 4.246 4.470 -0.002 0.000 0.223 453 S C 2.054 176.672 174.600 0.030 0.000 1.032 453 S CA 1.337 59.569 58.200 0.052 0.000 1.005 453 S CB -0.440 62.811 63.200 0.085 0.000 0.867 453 S HN 0.421 nan 8.310 nan 0.000 0.449 454 F N 2.391 122.297 119.950 -0.074 0.000 2.095 454 F HA -0.092 4.434 4.527 -0.001 0.000 0.298 454 F C 2.236 177.924 175.800 -0.188 0.000 1.104 454 F CA 1.662 59.589 58.000 -0.122 0.000 1.232 454 F CB -0.189 38.721 39.000 -0.149 0.000 0.987 454 F HN 0.094 nan 8.300 nan 0.000 0.475 455 K N 0.375 120.709 120.400 -0.110 0.000 2.057 455 K HA -0.112 4.207 4.320 -0.002 0.000 0.206 455 K C 2.210 178.697 176.600 -0.188 0.000 1.050 455 K CA 1.337 57.508 56.287 -0.194 0.000 0.935 455 K CB -0.539 31.817 32.500 -0.241 0.000 0.715 455 K HN 0.341 nan 8.250 nan 0.000 0.439 456 R N 0.923 121.339 120.500 -0.140 0.000 2.066 456 R HA -0.102 4.237 4.340 -0.002 0.000 0.232 456 R C 2.290 178.508 176.300 -0.137 0.000 1.131 456 R CA 1.507 57.541 56.100 -0.110 0.000 0.955 456 R CB -0.098 30.163 30.300 -0.066 0.000 0.851 456 R HN 0.311 nan 8.270 nan 0.000 0.432 457 E N -0.225 119.871 120.200 -0.172 0.000 2.112 457 E HA -0.031 4.318 4.350 -0.002 0.000 0.190 457 E C 1.379 177.828 176.600 -0.252 0.000 0.979 457 E CA 0.666 56.959 56.400 -0.178 0.000 0.814 457 E CB 0.184 29.794 29.700 -0.150 0.000 0.762 457 E HN 0.310 nan 8.360 nan 0.000 0.460 458 N N -0.155 118.290 118.700 -0.425 0.000 2.282 458 N HA 0.031 4.770 4.740 -0.002 0.000 0.185 458 N C 0.838 176.143 175.510 -0.341 0.000 1.099 458 N CA 0.505 53.256 53.050 -0.498 0.000 0.878 458 N CB 0.718 38.583 38.487 -1.036 0.000 0.993 458 N HN 0.216 nan 8.380 nan 0.000 0.481 459 E N 0.101 120.140 120.200 -0.268 0.000 3.441 459 E HA 0.244 4.593 4.350 -0.002 0.000 0.195 459 E C 1.634 178.167 176.600 -0.111 0.000 1.172 459 E CA -0.236 56.066 56.400 -0.164 0.000 1.457 459 E CB 0.387 30.006 29.700 -0.134 0.000 1.388 459 E HN -0.040 nan 8.360 nan 0.000 0.551 460 I N 2.145 122.651 120.570 -0.106 0.000 2.127 460 I HA -0.276 3.893 4.170 -0.002 0.000 0.241 460 I C 2.675 178.754 176.117 -0.064 0.000 1.075 460 I CA 1.564 62.819 61.300 -0.074 0.000 1.334 460 I CB -0.111 37.845 38.000 -0.073 0.000 1.040 460 I HN 0.188 nan 8.210 nan 0.000 0.405 461 E N 0.878 121.033 120.200 -0.075 0.000 2.047 461 E HA -0.176 4.173 4.350 -0.002 0.000 0.191 461 E C -0.551 176.018 176.600 -0.052 0.000 0.987 461 E CA 1.127 57.492 56.400 -0.059 0.000 0.799 461 E CB -0.638 29.024 29.700 -0.063 0.000 0.752 461 E HN 0.277 nan 8.360 nan 0.000 0.449 462 P HA -0.161 nan 4.420 nan 0.000 0.216 462 P C 1.352 178.630 177.300 -0.038 0.000 1.150 462 P CA 1.078 64.144 63.100 -0.056 0.000 0.843 462 P CB 0.069 31.721 31.700 -0.080 0.000 0.787 463 V N -0.374 119.516 119.914 -0.040 0.000 2.488 463 V HA -0.155 3.964 4.120 -0.002 0.000 0.246 463 V C 2.043 178.141 176.094 0.007 0.000 1.046 463 V CA 1.731 64.019 62.300 -0.019 0.000 1.053 463 V CB -1.211 30.599 31.823 -0.022 0.000 0.679 463 V HN 0.087 nan 8.190 nan 0.000 0.458 464 N N 0.757 119.455 118.700 -0.002 0.000 2.223 464 N HA -0.090 4.649 4.740 -0.002 0.000 0.185 464 N C 1.713 177.233 175.510 0.016 0.000 1.016 464 N CA 1.736 54.791 53.050 0.008 0.000 0.863 464 N CB -0.295 38.187 38.487 -0.008 0.000 0.983 464 N HN 0.731 nan 8.380 nan 0.000 0.429 465 I N -2.525 118.051 120.570 0.010 0.000 3.226 465 I HA 0.130 4.299 4.170 -0.002 0.000 0.277 465 I C 0.089 176.227 176.117 0.036 0.000 1.243 465 I CA 0.191 61.501 61.300 0.016 0.000 1.459 465 I CB 0.091 38.093 38.000 0.004 0.000 1.093 465 I HN -0.202 nan 8.210 nan 0.000 0.453 466 R N 2.898 123.424 120.500 0.043 0.000 2.202 466 R HA 0.405 4.744 4.340 -0.002 0.000 0.334 466 R C -2.269 174.099 176.300 0.113 0.000 1.036 466 R CA -1.778 54.361 56.100 0.066 0.000 0.878 466 R CB 0.306 30.629 30.300 0.039 0.000 1.067 466 R HN 0.076 nan 8.270 nan 0.000 0.457 467 P HA -0.125 nan 4.420 nan 0.000 0.264 467 P C -0.747 176.733 177.300 0.301 0.000 1.183 467 P CA 0.361 63.613 63.100 0.253 0.000 0.763 467 P CB 0.412 32.332 31.700 0.367 0.000 0.807 468 H N 5.227 124.431 119.070 0.223 0.000 2.548 468 H HA 0.133 4.688 4.556 -0.002 0.000 0.331 468 H C -1.568 173.951 175.328 0.318 0.000 1.093 468 H CA -1.975 54.198 56.048 0.208 0.000 1.367 468 H CB 1.040 30.897 29.762 0.158 0.000 1.455 468 H HN 0.238 nan 8.280 nan 0.000 0.519 469 P HA -0.203 nan 4.420 nan 0.000 0.217 469 P C 1.057 178.648 177.300 0.484 0.000 1.151 469 P CA 1.241 64.525 63.100 0.308 0.000 0.849 469 P CB -0.130 31.633 31.700 0.106 0.000 0.787 470 Y N 0.672 121.274 120.300 0.504 0.000 2.497 470 Y HA -0.112 4.437 4.550 -0.002 0.000 0.292 470 Y C 1.968 177.909 175.900 0.069 0.000 1.137 470 Y CA 1.154 59.374 58.100 0.201 0.000 1.285 470 Y CB -0.505 37.966 38.460 0.018 0.000 0.991 470 Y HN 0.056 nan 8.280 nan 0.000 0.556 471 E N -1.120 119.197 120.200 0.194 0.000 2.204 471 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 471 E C 1.627 178.163 176.600 -0.106 0.000 0.989 471 E CA 1.153 57.570 56.400 0.028 0.000 0.824 471 E CB -0.273 29.538 29.700 0.185 0.000 0.756 471 E HN 0.481 nan 8.360 nan 0.000 0.477 472 F N 0.580 120.545 119.950 0.024 0.000 2.234 472 F HA -0.028 4.498 4.527 -0.002 0.000 0.296 472 F C 2.423 178.179 175.800 -0.073 0.000 1.089 472 F CA 0.715 58.743 58.000 0.047 0.000 1.343 472 F CB -0.247 38.790 39.000 0.062 0.000 1.040 472 F HN 0.004 nan 8.300 nan 0.000 0.498 473 A N 0.297 123.080 122.820 -0.063 0.000 1.902 473 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 473 A C 2.169 179.511 177.584 -0.404 0.000 1.181 473 A CA 1.480 53.356 52.037 -0.268 0.000 0.623 473 A CB -1.011 17.700 19.000 -0.483 0.000 0.818 473 A HN 0.394 nan 8.150 nan 0.000 0.443 474 L N -2.787 118.044 121.223 -0.652 0.000 2.095 474 L HA -0.087 4.252 4.340 -0.002 0.000 0.204 474 L C 1.792 178.329 176.870 -0.554 0.000 1.080 474 L CA 1.077 55.438 54.840 -0.798 0.000 0.759 474 L CB -0.202 41.023 42.059 -1.390 0.000 0.914 474 L HN 0.526 nan 8.230 nan 0.000 0.439 475 Y N -4.051 116.184 120.300 -0.107 0.000 2.527 475 Y HA 0.074 4.623 4.550 -0.002 0.000 0.247 475 Y C 1.742 177.596 175.900 -0.078 0.000 1.138 475 Y CA -1.268 56.768 58.100 -0.106 0.000 1.228 475 Y CB -0.621 37.741 38.460 -0.163 0.000 1.252 475 Y HN -0.026 nan 8.280 nan 0.000 0.531 476 Y N 2.679 122.977 120.300 -0.004 0.000 2.207 476 Y HA -0.239 4.310 4.550 -0.002 0.000 0.287 476 Y C 1.509 177.423 175.900 0.024 0.000 1.156 476 Y CA 2.146 60.257 58.100 0.018 0.000 1.182 476 Y CB 0.019 38.531 38.460 0.087 0.000 0.979 476 Y HN 0.227 nan 8.280 nan 0.000 0.521 477 D N 0.148 120.608 120.400 0.099 0.000 2.395 477 D HA 0.057 4.696 4.640 -0.002 0.000 0.226 477 D C 0.583 176.880 176.300 -0.005 0.000 1.146 477 D CA 0.380 54.400 54.000 0.033 0.000 0.830 477 D CB -1.363 39.498 40.800 0.102 0.000 0.958 477 D HN 0.216 nan 8.370 nan 0.000 0.501 478 V N 0.000 119.903 119.914 -0.019 0.000 2.409 478 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 478 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 478 V CB 0.000 31.814 31.823 -0.016 0.000 1.184 478 V HN 0.000 nan 8.190 nan 0.000 0.556