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 1qpk_1_A DATA FIRST_RESID 1 DATA SEQUENCE DQAGKSPNAV RYHGGDEIIL QGFHWNVVRE APNDWYNILR QQAATIAADG DATA SEQUENCE FSAIWMPVPW RDFSSWSDGS KSGGGEGYFW HDFNKNGRYG SDAQLRQAAS DATA SEQUENCE ALGGAGVKVL YDVVPNHMNR GYPDKEINLP AGQGFWRNDc ADPGNYPNDc DATA SEQUENCE DDGDRFIGGD ADLNTGHPQV YGMFRDEFTN LRSQYGAGGF RFGFVRGYAP DATA SEQUENCE ERVNSWMTDS ADNSFcVGEL WKGPSEYPNW DWRNTASWQQ IIKDWSDRAK DATA SEQUENCE cPVFDFALKE RMQNGSIADW KHGLNGNPDP RWREVAVTFV DNHDTGYSPG DATA SEQUENCE QNGGQHHWAL QDGLIRQAYA YILTSPGTPV VYWDHMYDWG YGDFIRQLIQ DATA SEQUENCE VRRAAGVRAD SAISFHSGYS GLVATVSGSQ QTLVVALNSD LGNPGQVASG DATA SEQUENCE SFSEAVNASN GQVRVWRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.333 176.300 0.054 0.000 2.045 1 D CA 0.000 54.032 54.000 0.053 0.000 0.868 1 D CB 0.000 40.852 40.800 0.086 0.000 0.688 2 Q N 1.891 121.711 119.800 0.034 0.000 2.288 2 Q HA 0.620 4.960 4.340 -0.000 0.000 0.254 2 Q C -0.124 175.840 176.000 -0.060 0.000 0.932 2 Q CA -0.134 55.665 55.803 -0.007 0.000 0.902 2 Q CB 1.223 29.947 28.738 -0.024 0.000 1.203 2 Q HN 0.449 nan 8.270 nan 0.000 0.415 3 A N 3.417 126.141 122.820 -0.160 0.000 2.538 3 A HA 0.404 4.723 4.320 -0.000 0.000 0.269 3 A C 0.420 177.805 177.584 -0.331 0.000 1.231 3 A CA 0.207 51.952 52.037 -0.488 0.000 0.948 3 A CB 0.423 19.221 19.000 -0.338 0.000 1.110 3 A HN 0.771 nan 8.150 nan 0.000 0.529 4 G N -0.168 108.582 108.800 -0.084 0.000 2.532 4 G HA2 0.476 4.436 3.960 -0.000 0.000 0.291 4 G HA3 0.476 4.436 3.960 -0.000 0.000 0.291 4 G C -0.154 174.847 174.900 0.168 0.000 1.349 4 G CA -0.684 44.433 45.100 0.028 0.000 1.038 4 G HN 0.305 nan 8.290 nan 0.000 0.518 5 K N -0.175 120.289 120.400 0.108 0.000 2.090 5 K HA 0.408 4.728 4.320 -0.000 0.000 0.250 5 K C 0.758 177.301 176.600 -0.095 0.000 1.004 5 K CA -0.325 55.977 56.287 0.026 0.000 0.919 5 K CB 1.340 33.821 32.500 -0.032 0.000 1.045 5 K HN 0.600 nan 8.250 nan 0.000 0.471 6 S N 0.437 115.833 115.700 -0.507 0.000 2.626 6 S HA 0.122 4.592 4.470 -0.000 0.000 0.257 6 S C -1.835 172.638 174.600 -0.212 0.000 1.288 6 S CA -0.995 56.844 58.200 -0.602 0.000 0.980 6 S CB 0.491 63.152 63.200 -0.898 0.000 0.975 6 S HN 0.297 nan 8.310 nan 0.000 0.577 7 P HA 0.020 nan 4.420 nan 0.000 0.219 7 P C 0.422 177.679 177.300 -0.070 0.000 1.146 7 P CA 0.951 64.019 63.100 -0.055 0.000 0.808 7 P CB -0.090 31.601 31.700 -0.014 0.000 0.779 8 N N -1.167 117.467 118.700 -0.109 0.000 2.268 8 N HA 0.254 4.994 4.740 -0.000 0.000 0.204 8 N C 0.501 175.939 175.510 -0.120 0.000 1.124 8 N CA 0.465 53.455 53.050 -0.101 0.000 0.838 8 N CB -0.313 38.111 38.487 -0.105 0.000 0.994 8 N HN -0.084 nan 8.380 nan 0.000 0.489 9 A N -1.054 121.687 122.820 -0.131 0.000 2.905 9 A HA -0.183 4.136 4.320 -0.000 0.000 0.260 9 A C 0.160 177.658 177.584 -0.144 0.000 1.398 9 A CA 0.426 52.393 52.037 -0.117 0.000 0.840 9 A CB -2.286 16.668 19.000 -0.078 0.000 1.059 9 A HN 0.042 nan 8.150 nan 0.000 0.647 10 V N 0.543 120.328 119.914 -0.215 0.000 2.583 10 V HA 0.216 4.336 4.120 -0.000 0.000 0.287 10 V C 1.380 177.362 176.094 -0.188 0.000 1.051 10 V CA -0.023 62.152 62.300 -0.207 0.000 1.010 10 V CB 1.149 32.839 31.823 -0.221 0.000 0.988 10 V HN 0.477 nan 8.190 nan 0.000 0.478 11 R N 4.693 125.144 120.500 -0.082 0.000 4.164 11 R HA 0.121 4.461 4.340 -0.000 0.000 0.195 11 R C 0.571 176.948 176.300 0.128 0.000 1.712 11 R CA 0.007 56.122 56.100 0.026 0.000 1.457 11 R CB -0.325 29.987 30.300 0.020 0.000 1.387 11 R HN 0.941 nan 8.270 nan 0.000 0.785 12 Y N -1.651 118.702 120.300 0.088 0.000 2.493 12 Y HA 0.125 4.675 4.550 -0.000 0.000 0.275 12 Y C 0.241 176.397 175.900 0.426 0.000 1.183 12 Y CA -1.005 57.241 58.100 0.244 0.000 1.258 12 Y CB 0.142 38.711 38.460 0.182 0.000 1.108 12 Y HN 0.395 nan 8.280 nan 0.000 0.521 13 H N 1.982 121.368 119.070 0.525 0.000 2.387 13 H HA -0.207 4.349 4.556 -0.000 0.000 0.315 13 H C 1.390 176.768 175.328 0.084 0.000 0.955 13 H CA 1.077 57.303 56.048 0.298 0.000 1.046 13 H CB -0.992 28.950 29.762 0.300 0.000 1.615 13 H HN 0.989 nan 8.280 nan 0.000 0.346 14 G N 0.975 109.770 108.800 -0.008 0.000 2.284 14 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.261 14 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.261 14 G C 1.575 176.148 174.900 -0.545 0.000 0.997 14 G CA 1.146 46.145 45.100 -0.169 0.000 0.621 14 G HN 1.864 nan 8.290 nan 0.000 0.534 15 G N 0.126 108.399 108.800 -0.878 0.000 2.155 15 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.257 15 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.257 15 G C 0.521 175.251 174.900 -0.283 0.000 0.983 15 G CA 1.287 45.894 45.100 -0.823 0.000 0.676 15 G HN 1.851 nan 8.290 nan 0.000 0.528 16 D N -0.236 120.062 120.400 -0.170 0.000 2.462 16 D HA 0.194 4.833 4.640 -0.000 0.000 0.221 16 D C 0.429 176.690 176.300 -0.064 0.000 1.173 16 D CA -0.230 53.717 54.000 -0.087 0.000 0.831 16 D CB 0.182 40.946 40.800 -0.060 0.000 1.001 16 D HN 0.378 nan 8.370 nan 0.000 0.499 17 E N 0.728 120.878 120.200 -0.082 0.000 2.373 17 E HA 0.364 4.714 4.350 -0.000 0.000 0.263 17 E C 0.271 176.832 176.600 -0.066 0.000 1.073 17 E CA -0.284 56.043 56.400 -0.122 0.000 0.894 17 E CB 1.876 31.392 29.700 -0.307 0.000 1.008 17 E HN 0.268 nan 8.360 nan 0.000 0.420 18 I N 3.181 123.735 120.570 -0.026 0.000 2.493 18 I HA 0.310 4.480 4.170 -0.000 0.000 0.279 18 I C -0.217 176.023 176.117 0.205 0.000 1.045 18 I CA -0.359 60.986 61.300 0.075 0.000 1.106 18 I CB 0.799 38.813 38.000 0.022 0.000 1.216 18 I HN 0.189 nan 8.210 nan 0.000 0.459 19 I N 5.776 126.465 120.570 0.199 0.000 2.488 19 I HA 0.391 4.561 4.170 -0.000 0.000 0.299 19 I C -0.525 175.708 176.117 0.193 0.000 0.984 19 I CA -0.917 60.498 61.300 0.191 0.000 1.250 19 I CB 2.017 40.090 38.000 0.121 0.000 1.389 19 I HN 0.357 nan 8.210 nan 0.000 0.488 20 L N 5.159 126.349 121.223 -0.055 0.000 2.296 20 L HA 0.329 4.669 4.340 -0.000 0.000 0.286 20 L C -0.101 176.785 176.870 0.027 0.000 1.023 20 L CA -0.103 54.535 54.840 -0.337 0.000 0.812 20 L CB 1.510 42.987 42.059 -0.971 0.000 1.223 20 L HN 0.618 nan 8.230 nan 0.000 0.421 21 Q N 3.434 123.283 119.800 0.081 0.000 2.324 21 Q HA 0.288 4.628 4.340 -0.000 0.000 0.257 21 Q C 0.750 176.720 176.000 -0.050 0.000 1.080 21 Q CA 0.265 56.013 55.803 -0.091 0.000 0.907 21 Q CB 0.875 29.437 28.738 -0.294 0.000 1.274 21 Q HN 0.965 nan 8.270 nan 0.000 0.434 22 G N 4.858 113.686 108.800 0.047 0.000 3.295 22 G HA2 0.218 4.177 3.960 -0.000 0.000 0.231 22 G HA3 0.218 4.177 3.960 -0.000 0.000 0.231 22 G C -0.457 174.575 174.900 0.220 0.000 1.277 22 G CA 0.040 45.299 45.100 0.264 0.000 1.013 22 G HN 0.673 nan 8.290 nan 0.000 0.509 23 F N -2.128 117.698 119.950 -0.208 0.000 2.807 23 F HA 0.587 5.114 4.527 -0.000 0.000 0.316 23 F C -0.825 174.783 175.800 -0.319 0.000 1.162 23 F CA -1.675 56.015 58.000 -0.516 0.000 0.910 23 F CB 0.883 39.529 39.000 -0.590 0.000 1.314 23 F HN 0.170 nan 8.300 nan 0.000 0.454 24 H N -0.551 118.351 119.070 -0.279 0.000 2.855 24 H HA 0.181 4.737 4.556 -0.000 0.000 0.363 24 H C -0.199 175.270 175.328 0.236 0.000 1.185 24 H CA -0.865 55.171 56.048 -0.020 0.000 1.174 24 H CB 1.601 31.326 29.762 -0.062 0.000 1.857 24 H HN 1.015 nan 8.280 nan 0.000 0.565 25 W N 2.322 123.867 121.300 0.409 0.000 2.321 25 W HA -0.173 4.487 4.660 -0.000 0.000 0.306 25 W C 0.102 176.752 176.519 0.220 0.000 1.217 25 W CA 1.902 59.469 57.345 0.370 0.000 1.257 25 W CB 0.024 29.714 29.460 0.383 0.000 1.145 25 W HN 0.704 nan 8.180 nan 0.000 0.509 26 N N -0.174 118.706 118.700 0.301 0.000 2.383 26 N HA -0.060 4.680 4.740 -0.000 0.000 0.192 26 N C 1.408 176.785 175.510 -0.222 0.000 1.141 26 N CA -0.127 52.955 53.050 0.053 0.000 0.851 26 N CB 0.232 38.880 38.487 0.269 0.000 0.976 26 N HN -0.151 nan 8.380 nan 0.000 0.465 27 V N 0.926 120.436 119.914 -0.673 0.000 2.282 27 V HA -0.266 3.854 4.120 -0.000 0.000 0.249 27 V C 2.365 178.101 176.094 -0.596 0.000 1.057 27 V CA 1.965 63.724 62.300 -0.902 0.000 1.032 27 V CB -0.541 30.386 31.823 -1.493 0.000 0.645 27 V HN 0.387 nan 8.190 nan 0.000 0.447 28 V N -1.434 118.102 119.914 -0.631 0.000 2.720 28 V HA -0.206 3.914 4.120 -0.000 0.000 0.256 28 V C 2.246 178.140 176.094 -0.333 0.000 1.082 28 V CA 2.016 63.967 62.300 -0.581 0.000 1.101 28 V CB -0.877 30.536 31.823 -0.683 0.000 0.693 28 V HN 0.465 nan 8.190 nan 0.000 0.479 29 R N -0.553 119.793 120.500 -0.257 0.000 2.128 29 R HA 0.130 4.470 4.340 -0.000 0.000 0.211 29 R C 2.384 178.636 176.300 -0.080 0.000 1.067 29 R CA 0.793 56.807 56.100 -0.144 0.000 1.010 29 R CB -0.107 30.130 30.300 -0.105 0.000 0.922 29 R HN 0.462 nan 8.270 nan 0.000 0.457 30 E N 0.453 120.614 120.200 -0.066 0.000 2.112 30 E HA 0.024 4.374 4.350 -0.000 0.000 0.190 30 E C 0.246 176.854 176.600 0.013 0.000 0.979 30 E CA 0.796 57.203 56.400 0.010 0.000 0.814 30 E CB 0.408 30.164 29.700 0.093 0.000 0.762 30 E HN 0.182 nan 8.360 nan 0.000 0.460 31 A N 2.170 124.974 122.820 -0.027 0.000 3.317 31 A HA 0.329 4.649 4.320 -0.000 0.000 0.307 31 A C -2.588 174.975 177.584 -0.036 0.000 1.003 31 A CA -1.284 50.773 52.037 0.032 0.000 0.882 31 A CB 0.282 19.394 19.000 0.187 0.000 1.136 31 A HN -0.129 nan 8.150 nan 0.000 0.488 32 P HA 0.013 nan 4.420 nan 0.000 0.264 32 P C 0.072 177.327 177.300 -0.075 0.000 1.193 32 P CA 0.568 63.599 63.100 -0.115 0.000 0.763 32 P CB 0.294 31.936 31.700 -0.097 0.000 0.810 33 N N 0.721 119.358 118.700 -0.104 0.000 2.678 33 N HA -0.241 4.499 4.740 -0.000 0.000 0.250 33 N C 0.247 175.742 175.510 -0.024 0.000 1.136 33 N CA 1.266 54.278 53.050 -0.063 0.000 0.757 33 N CB -1.499 36.973 38.487 -0.026 0.000 1.135 33 N HN 0.539 nan 8.380 nan 0.000 0.565 34 D N -1.276 119.123 120.400 -0.002 0.000 2.469 34 D HA 0.109 4.749 4.640 -0.000 0.000 0.213 34 D C 1.290 177.630 176.300 0.067 0.000 1.135 34 D CA -0.328 53.692 54.000 0.034 0.000 0.834 34 D CB 0.010 40.834 40.800 0.040 0.000 1.009 34 D HN 0.356 nan 8.370 nan 0.000 0.507 35 W N 0.350 121.535 121.300 -0.191 0.000 2.335 35 W HA -0.306 4.354 4.660 -0.000 0.000 0.311 35 W C 0.837 177.292 176.519 -0.107 0.000 1.213 35 W CA 1.090 58.313 57.345 -0.202 0.000 1.274 35 W CB -0.145 29.190 29.460 -0.209 0.000 1.148 35 W HN 0.073 nan 8.180 nan 0.000 0.498 36 Y N 0.727 121.035 120.300 0.013 0.000 2.274 36 Y HA -0.220 4.330 4.550 -0.000 0.000 0.290 36 Y C 2.348 178.162 175.900 -0.143 0.000 1.145 36 Y CA 1.172 59.215 58.100 -0.094 0.000 1.203 36 Y CB -1.522 36.941 38.460 0.006 0.000 0.984 36 Y HN 0.036 nan 8.280 nan 0.000 0.533 37 N N 0.195 118.914 118.700 0.032 0.000 2.142 37 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 37 N C 1.985 177.424 175.510 -0.118 0.000 1.023 37 N CA 1.226 54.262 53.050 -0.022 0.000 0.852 37 N CB -0.416 38.069 38.487 -0.003 0.000 0.998 37 N HN 0.344 nan 8.380 nan 0.000 0.424 38 I N 1.226 121.660 120.570 -0.227 0.000 2.142 38 I HA -0.237 3.933 4.170 -0.000 0.000 0.240 38 I C 2.167 178.042 176.117 -0.404 0.000 1.078 38 I CA 0.918 62.003 61.300 -0.358 0.000 1.343 38 I CB -0.229 37.434 38.000 -0.562 0.000 1.046 38 I HN 0.047 nan 8.210 nan 0.000 0.405 39 L N 0.144 121.055 121.223 -0.519 0.000 2.046 39 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 39 L C 2.780 179.542 176.870 -0.179 0.000 1.077 39 L CA 1.274 55.896 54.840 -0.364 0.000 0.747 39 L CB -0.609 41.242 42.059 -0.346 0.000 0.896 39 L HN 0.249 nan 8.230 nan 0.000 0.432 40 R N 0.226 120.646 120.500 -0.133 0.000 2.091 40 R HA -0.221 4.119 4.340 -0.000 0.000 0.238 40 R C 2.272 178.524 176.300 -0.079 0.000 1.136 40 R CA 1.752 57.804 56.100 -0.080 0.000 0.959 40 R CB -0.115 30.156 30.300 -0.049 0.000 0.856 40 R HN 0.437 nan 8.270 nan 0.000 0.437 41 Q N -0.554 119.188 119.800 -0.097 0.000 2.119 41 Q HA -0.128 4.212 4.340 -0.000 0.000 0.201 41 Q C 1.929 177.873 176.000 -0.092 0.000 0.972 41 Q CA 1.156 56.908 55.803 -0.085 0.000 0.847 41 Q CB 0.192 28.877 28.738 -0.087 0.000 0.903 41 Q HN 0.386 nan 8.270 nan 0.000 0.433 42 Q N -0.609 119.118 119.800 -0.121 0.000 2.425 42 Q HA 0.102 4.442 4.340 -0.000 0.000 0.204 42 Q C 1.876 177.827 176.000 -0.082 0.000 0.933 42 Q CA 0.610 56.337 55.803 -0.127 0.000 0.939 42 Q CB 0.202 28.840 28.738 -0.166 0.000 1.044 42 Q HN 0.325 nan 8.270 nan 0.000 0.513 43 A N 1.749 124.534 122.820 -0.059 0.000 1.896 43 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 43 A C 2.335 179.916 177.584 -0.005 0.000 1.206 43 A CA 2.309 54.330 52.037 -0.027 0.000 0.647 43 A CB -0.769 18.211 19.000 -0.032 0.000 0.828 43 A HN 0.399 nan 8.150 nan 0.000 0.455 44 A N -1.722 121.090 122.820 -0.014 0.000 1.933 44 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 44 A C 2.313 179.904 177.584 0.011 0.000 1.175 44 A CA 2.352 54.387 52.037 -0.004 0.000 0.628 44 A CB -1.195 17.797 19.000 -0.013 0.000 0.814 44 A HN 0.478 nan 8.150 nan 0.000 0.444 45 T N 0.263 114.818 114.554 0.001 0.000 2.737 45 T HA -0.067 4.283 4.350 -0.000 0.000 0.265 45 T C 1.815 176.579 174.700 0.106 0.000 1.038 45 T CA 1.464 63.577 62.100 0.022 0.000 1.144 45 T CB -0.404 68.441 68.868 -0.040 0.000 0.866 45 T HN 0.421 nan 8.240 nan 0.000 0.434 46 I N 1.475 122.111 120.570 0.109 0.000 2.127 46 I HA -0.241 3.929 4.170 -0.000 0.000 0.241 46 I C 2.912 179.195 176.117 0.278 0.000 1.075 46 I CA 1.373 62.842 61.300 0.281 0.000 1.334 46 I CB -0.494 37.613 38.000 0.178 0.000 1.040 46 I HN 0.196 nan 8.210 nan 0.000 0.405 47 A N 0.562 123.466 122.820 0.139 0.000 1.902 47 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 47 A C 2.521 180.131 177.584 0.043 0.000 1.181 47 A CA 1.845 53.933 52.037 0.085 0.000 0.623 47 A CB -0.866 18.159 19.000 0.041 0.000 0.818 47 A HN 0.450 nan 8.150 nan 0.000 0.443 48 A N -0.166 122.677 122.820 0.038 0.000 1.969 48 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 48 A C 1.637 179.209 177.584 -0.021 0.000 1.169 48 A CA 1.749 53.789 52.037 0.005 0.000 0.635 48 A CB -0.523 18.483 19.000 0.009 0.000 0.810 48 A HN 0.426 nan 8.150 nan 0.000 0.445 49 D N -1.179 119.224 120.400 0.006 0.000 2.310 49 D HA 0.127 4.767 4.640 -0.000 0.000 0.212 49 D C 1.453 177.544 176.300 -0.349 0.000 0.965 49 D CA 1.428 55.365 54.000 -0.105 0.000 0.879 49 D CB -0.079 40.762 40.800 0.069 0.000 0.921 49 D HN 0.656 nan 8.370 nan 0.000 0.510 50 G N -0.506 108.128 108.800 -0.277 0.000 2.163 50 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.213 50 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.213 50 G C 0.044 174.728 174.900 -0.360 0.000 0.991 50 G CA -0.519 44.389 45.100 -0.319 0.000 0.653 50 G HN 0.174 nan 8.290 nan 0.000 0.518 51 F N 1.933 121.877 119.950 -0.009 0.000 2.443 51 F HA 0.466 4.993 4.527 -0.000 0.000 0.353 51 F C 1.769 177.553 175.800 -0.027 0.000 1.101 51 F CA 0.280 58.276 58.000 -0.008 0.000 1.226 51 F CB 1.585 40.602 39.000 0.028 0.000 1.140 51 F HN 0.140 nan 8.300 nan 0.000 0.557 52 S N 1.226 117.000 115.700 0.123 0.000 2.486 52 S HA 0.607 5.077 4.470 -0.000 0.000 0.220 52 S C 0.432 175.021 174.600 -0.019 0.000 1.011 52 S CA 0.290 58.500 58.200 0.017 0.000 0.921 52 S CB 0.053 63.230 63.200 -0.039 0.000 0.785 52 S HN 0.751 nan 8.310 nan 0.000 0.517 53 A N 0.390 123.220 122.820 0.016 0.000 2.594 53 A HA 0.757 5.077 4.320 -0.000 0.000 0.295 53 A C -1.512 176.082 177.584 0.016 0.000 1.071 53 A CA -0.724 51.283 52.037 -0.049 0.000 0.685 53 A CB 1.140 20.027 19.000 -0.189 0.000 1.285 53 A HN 0.475 nan 8.150 nan 0.000 0.405 54 I N 1.071 121.639 120.570 -0.003 0.000 2.465 54 I HA 0.550 4.720 4.170 -0.000 0.000 0.291 54 I C -1.398 174.791 176.117 0.120 0.000 1.014 54 I CA -0.687 60.639 61.300 0.044 0.000 1.093 54 I CB 1.220 39.232 38.000 0.020 0.000 1.267 54 I HN 0.844 nan 8.210 nan 0.000 0.431 55 W N 9.977 131.298 121.300 0.035 0.000 2.357 55 W HA 0.407 5.067 4.660 -0.000 0.000 0.317 55 W C -1.255 175.381 176.519 0.196 0.000 1.101 55 W CA -1.341 56.069 57.345 0.108 0.000 1.380 55 W CB 0.598 30.185 29.460 0.211 0.000 1.266 55 W HN 0.291 nan 8.180 nan 0.000 0.419 56 M N 8.948 128.713 119.600 0.275 0.000 2.288 56 M HA 0.284 4.764 4.480 -0.000 0.000 0.334 56 M C -1.657 174.589 176.300 -0.089 0.000 1.150 56 M CA -2.133 53.196 55.300 0.048 0.000 1.118 56 M CB 0.375 32.906 32.600 -0.115 0.000 1.501 56 M HN 0.247 nan 8.290 nan 0.000 0.462 57 P HA 0.124 nan 4.420 nan 0.000 0.274 57 P C -0.478 176.412 177.300 -0.684 0.000 1.260 57 P CA -0.444 61.846 63.100 -1.351 0.000 0.793 57 P CB 0.261 30.744 31.700 -2.028 0.000 1.048 58 V N 2.713 122.212 119.914 -0.692 0.000 2.540 58 V HA 0.001 4.121 4.120 -0.000 0.000 0.297 58 V C -0.780 174.998 176.094 -0.527 0.000 1.024 58 V CA -0.350 61.585 62.300 -0.609 0.000 1.105 58 V CB -0.037 31.427 31.823 -0.599 0.000 0.938 58 V HN 0.625 nan 8.190 nan 0.000 0.482 59 P HA -0.021 nan 4.420 nan 0.000 0.231 59 P C 0.074 177.242 177.300 -0.220 0.000 1.168 59 P CA 0.371 63.223 63.100 -0.413 0.000 0.779 59 P CB 0.263 31.548 31.700 -0.692 0.000 0.844 60 W N 3.527 124.649 121.300 -0.297 0.000 2.216 60 W HA 0.188 4.848 4.660 -0.000 0.000 0.326 60 W C 1.207 177.590 176.519 -0.226 0.000 1.319 60 W CA -0.968 56.219 57.345 -0.263 0.000 1.213 60 W CB -0.407 28.837 29.460 -0.359 0.000 1.171 60 W HN 0.024 nan 8.180 nan 0.000 0.557 61 R N 1.999 122.425 120.500 -0.123 0.000 2.537 61 R HA 0.192 4.532 4.340 -0.000 0.000 0.280 61 R C -0.585 175.340 176.300 -0.624 0.000 1.058 61 R CA -0.173 55.665 56.100 -0.437 0.000 1.057 61 R CB 0.673 30.600 30.300 -0.621 0.000 0.973 61 R HN 0.292 nan 8.270 nan 0.000 0.438 62 D N 3.647 123.740 120.400 -0.512 0.000 2.620 62 D HA 0.189 4.828 4.640 -0.000 0.000 0.252 62 D C -1.044 175.176 176.300 -0.133 0.000 1.207 62 D CA -0.789 53.068 54.000 -0.239 0.000 0.884 62 D CB 0.664 41.476 40.800 0.020 0.000 1.262 62 D HN 0.682 nan 8.370 nan 0.000 0.552 63 F N 1.513 121.500 119.950 0.062 0.000 2.698 63 F HA 0.113 4.640 4.527 -0.000 0.000 0.304 63 F C 1.431 177.273 175.800 0.071 0.000 1.108 63 F CA -0.810 57.189 58.000 -0.002 0.000 1.263 63 F CB 0.656 39.599 39.000 -0.095 0.000 1.013 63 F HN 0.218 nan 8.300 nan 0.000 0.532 64 S N -0.272 115.607 115.700 0.299 0.000 2.596 64 S HA 0.433 4.903 4.470 -0.000 0.000 0.260 64 S C 0.075 174.856 174.600 0.301 0.000 1.336 64 S CA -0.393 58.033 58.200 0.377 0.000 0.993 64 S CB 1.781 65.315 63.200 0.558 0.000 0.923 64 S HN 0.100 nan 8.310 nan 0.000 0.567 65 S N 1.111 116.996 115.700 0.308 0.000 2.548 65 S HA 0.607 5.076 4.470 -0.000 0.000 0.278 65 S C -1.814 172.942 174.600 0.259 0.000 1.150 65 S CA -0.815 57.502 58.200 0.195 0.000 0.907 65 S CB 0.718 63.997 63.200 0.131 0.000 1.108 65 S HN 0.961 nan 8.310 nan 0.000 0.459 66 W N 1.863 123.214 121.300 0.085 0.000 3.118 66 W HA 0.800 5.460 4.660 -0.000 0.000 0.328 66 W C -1.606 174.948 176.519 0.059 0.000 1.239 66 W CA -0.832 56.547 57.345 0.058 0.000 1.176 66 W CB 1.048 30.531 29.460 0.039 0.000 1.433 66 W HN 0.619 nan 8.180 nan 0.000 0.562 67 S N 1.094 116.942 115.700 0.247 0.000 2.614 67 S HA 0.293 4.763 4.470 -0.000 0.000 0.275 67 S C -1.870 172.900 174.600 0.283 0.000 1.161 67 S CA -0.243 58.003 58.200 0.077 0.000 0.969 67 S CB 1.425 64.619 63.200 -0.010 0.000 1.059 67 S HN 0.447 nan 8.310 nan 0.000 0.482 68 D N 3.181 123.767 120.400 0.311 0.000 2.513 68 D HA 0.528 5.168 4.640 -0.000 0.000 0.295 68 D C 1.076 177.482 176.300 0.177 0.000 1.202 68 D CA 0.915 55.096 54.000 0.303 0.000 0.849 68 D CB 0.171 41.264 40.800 0.487 0.000 1.116 68 D HN 0.790 nan 8.370 nan 0.000 0.502 69 G N 1.579 110.443 108.800 0.107 0.000 3.024 69 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.339 69 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.339 69 G C 1.485 176.418 174.900 0.055 0.000 1.200 69 G CA 1.025 46.166 45.100 0.068 0.000 0.968 69 G HN 0.624 nan 8.290 nan 0.000 0.593 70 S N 1.229 116.970 115.700 0.068 0.000 2.357 70 S HA 0.115 4.585 4.470 -0.000 0.000 0.221 70 S C 1.162 175.793 174.600 0.051 0.000 1.031 70 S CA 1.798 60.034 58.200 0.060 0.000 0.982 70 S CB -0.086 63.160 63.200 0.077 0.000 0.853 70 S HN 0.837 nan 8.310 nan 0.000 0.458 71 K N 2.050 122.506 120.400 0.093 0.000 2.202 71 K HA 0.533 4.853 4.320 -0.000 0.000 0.264 71 K C -0.202 176.286 176.600 -0.187 0.000 1.010 71 K CA -0.086 56.246 56.287 0.075 0.000 0.940 71 K CB 0.907 33.590 32.500 0.306 0.000 0.983 71 K HN 0.425 nan 8.250 nan 0.000 0.475 72 S N -0.585 114.798 115.700 -0.529 0.000 2.565 72 S HA 0.843 5.313 4.470 -0.000 0.000 0.269 72 S C -0.588 173.312 174.600 -1.166 0.000 1.153 72 S CA -0.667 56.903 58.200 -1.051 0.000 0.835 72 S CB 2.061 64.969 63.200 -0.485 0.000 1.122 72 S HN 0.854 nan 8.310 nan 0.000 0.462 73 G N -1.093 106.813 108.800 -1.490 0.000 2.489 73 G HA2 0.905 4.865 3.960 -0.000 0.000 0.305 73 G HA3 0.905 4.865 3.960 -0.000 0.000 0.305 73 G C -0.238 174.481 174.900 -0.302 0.000 1.311 73 G CA 0.089 44.879 45.100 -0.517 0.000 0.813 73 G HN 2.279 nan 8.290 nan 0.000 0.480 74 G N -2.813 106.052 108.800 0.109 0.000 2.402 74 G HA2 0.572 4.532 3.960 -0.000 0.000 0.666 74 G HA3 0.572 4.532 3.960 -0.000 0.000 0.666 74 G C 0.925 175.844 174.900 0.032 0.000 1.402 74 G CA 1.136 46.352 45.100 0.192 0.000 0.920 74 G HN 2.674 nan 8.290 nan 0.000 0.651 75 G N -0.308 108.542 108.800 0.085 0.000 2.179 75 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.260 75 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.260 75 G C 0.914 175.713 174.900 -0.169 0.000 0.977 75 G CA 1.323 46.414 45.100 -0.016 0.000 0.641 75 G HN 1.354 nan 8.290 nan 0.000 0.533 76 E N -0.464 119.631 120.200 -0.175 0.000 2.268 76 E HA 0.361 4.711 4.350 -0.000 0.000 0.195 76 E C 2.213 178.708 176.600 -0.175 0.000 0.995 76 E CA 1.813 58.053 56.400 -0.267 0.000 0.836 76 E CB -0.166 29.256 29.700 -0.464 0.000 0.763 76 E HN 1.548 nan 8.360 nan 0.000 0.491 77 G N -0.888 107.837 108.800 -0.125 0.000 2.545 77 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.195 77 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.195 77 G C 0.784 175.639 174.900 -0.076 0.000 1.009 77 G CA -0.111 44.860 45.100 -0.215 0.000 0.703 77 G HN 0.291 nan 8.290 nan 0.000 0.479 78 Y N -0.522 120.013 120.300 0.391 0.000 2.578 78 Y HA 0.490 5.039 4.550 -0.000 0.000 0.297 78 Y C 1.246 177.512 175.900 0.611 0.000 1.176 78 Y CA 0.488 58.880 58.100 0.486 0.000 1.315 78 Y CB 0.221 38.956 38.460 0.459 0.000 1.031 78 Y HN 0.192 nan 8.280 nan 0.000 0.524 79 F N 1.265 121.446 119.950 0.384 0.000 2.688 79 F HA 0.229 4.756 4.527 -0.000 0.000 0.376 79 F C 0.023 175.899 175.800 0.126 0.000 1.428 79 F CA -2.059 56.083 58.000 0.236 0.000 1.156 79 F CB -0.089 39.052 39.000 0.235 0.000 1.141 79 F HN 0.025 nan 8.300 nan 0.000 0.521 80 W N 1.123 122.454 121.300 0.051 0.000 2.148 80 W HA 0.167 4.827 4.660 -0.000 0.000 0.347 80 W C 0.060 176.454 176.519 -0.208 0.000 1.288 80 W CA 0.149 57.431 57.345 -0.106 0.000 1.252 80 W CB -0.245 29.260 29.460 0.076 0.000 1.156 80 W HN 0.592 nan 8.180 nan 0.000 0.580 81 H N -2.078 116.902 119.070 -0.151 0.000 2.885 81 H HA 0.366 4.922 4.556 -0.000 0.000 0.260 81 H C -0.539 174.710 175.328 -0.132 0.000 0.985 81 H CA -0.190 55.680 56.048 -0.297 0.000 1.210 81 H CB 0.431 30.022 29.762 -0.285 0.000 1.466 81 H HN 0.202 nan 8.280 nan 0.000 0.493 82 D N -0.883 119.425 120.400 -0.153 0.000 2.626 82 D HA 0.165 4.805 4.640 -0.000 0.000 0.278 82 D C -0.446 175.751 176.300 -0.172 0.000 1.211 82 D CA -0.740 53.146 54.000 -0.190 0.000 0.903 82 D CB 1.412 42.016 40.800 -0.326 0.000 1.408 82 D HN 0.014 nan 8.370 nan 0.000 0.454 83 F N 0.036 119.766 119.950 -0.366 0.000 2.727 83 F HA 0.146 4.673 4.527 -0.000 0.000 0.302 83 F C 1.274 176.931 175.800 -0.238 0.000 1.097 83 F CA -0.534 57.133 58.000 -0.554 0.000 1.330 83 F CB -0.567 38.007 39.000 -0.710 0.000 1.084 83 F HN 0.108 nan 8.300 nan 0.000 0.578 84 N N 2.228 120.911 118.700 -0.027 0.000 2.412 84 N HA -0.097 4.643 4.740 -0.000 0.000 0.258 84 N C 0.814 176.316 175.510 -0.013 0.000 1.236 84 N CA 0.410 53.452 53.050 -0.012 0.000 0.882 84 N CB 0.749 39.229 38.487 -0.011 0.000 1.066 84 N HN 0.116 nan 8.380 nan 0.000 0.465 85 K N 2.349 122.749 120.400 -0.000 0.000 2.458 85 K HA 0.044 4.364 4.320 -0.000 0.000 0.194 85 K C -0.375 176.274 176.600 0.082 0.000 1.024 85 K CA 0.122 56.406 56.287 -0.004 0.000 1.108 85 K CB -0.301 32.142 32.500 -0.096 0.000 0.846 85 K HN 0.491 nan 8.250 nan 0.000 0.518 86 N N 1.500 120.253 118.700 0.088 0.000 2.918 86 N HA 0.161 4.901 4.740 -0.000 0.000 0.247 86 N C 0.022 175.635 175.510 0.171 0.000 1.117 86 N CA -0.266 52.871 53.050 0.145 0.000 1.005 86 N CB 1.245 39.823 38.487 0.151 0.000 1.297 86 N HN 0.152 nan 8.380 nan 0.000 0.513 87 G N -0.075 108.808 108.800 0.138 0.000 3.209 87 G HA2 0.203 4.162 3.960 -0.000 0.000 0.236 87 G HA3 0.203 4.162 3.960 -0.000 0.000 0.236 87 G C 0.615 175.593 174.900 0.129 0.000 1.329 87 G CA -0.658 44.510 45.100 0.113 0.000 1.015 87 G HN 0.318 nan 8.290 nan 0.000 0.571 88 R N -0.824 119.686 120.500 0.018 0.000 2.339 88 R HA 0.008 4.347 4.340 -0.000 0.000 0.199 88 R C 0.961 177.012 176.300 -0.415 0.000 1.018 88 R CA 0.726 56.715 56.100 -0.185 0.000 1.036 88 R CB -0.131 29.988 30.300 -0.302 0.000 0.899 88 R HN 0.547 nan 8.270 nan 0.000 0.473 89 Y N 0.055 120.181 120.300 -0.290 0.000 2.458 89 Y HA 0.294 4.844 4.550 -0.000 0.000 0.254 89 Y C 1.418 176.921 175.900 -0.662 0.000 1.120 89 Y CA 0.407 58.176 58.100 -0.552 0.000 1.282 89 Y CB 1.088 39.023 38.460 -0.876 0.000 1.109 89 Y HN 0.184 nan 8.280 nan 0.000 0.526 90 G N -0.609 108.085 108.800 -0.176 0.000 2.359 90 G HA2 0.251 4.211 3.960 -0.000 0.000 0.293 90 G HA3 0.251 4.211 3.960 -0.000 0.000 0.293 90 G C -0.965 174.078 174.900 0.239 0.000 1.300 90 G CA -0.572 44.560 45.100 0.054 0.000 0.888 90 G HN 0.129 nan 8.290 nan 0.000 0.541 91 S N -0.941 114.907 115.700 0.247 0.000 2.686 91 S HA 0.486 4.956 4.470 -0.000 0.000 0.270 91 S C 1.040 175.776 174.600 0.226 0.000 1.194 91 S CA 0.662 58.984 58.200 0.204 0.000 0.990 91 S CB 1.780 65.064 63.200 0.139 0.000 1.029 91 S HN 0.783 nan 8.310 nan 0.000 0.560 92 D N 0.579 121.077 120.400 0.163 0.000 2.097 92 D HA -0.149 4.490 4.640 -0.000 0.000 0.195 92 D C 2.054 178.437 176.300 0.139 0.000 0.989 92 D CA 1.564 55.657 54.000 0.156 0.000 0.827 92 D CB -0.440 40.451 40.800 0.151 0.000 0.966 92 D HN 0.659 nan 8.370 nan 0.000 0.456 93 A N 0.613 123.497 122.820 0.106 0.000 1.902 93 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 93 A C 2.247 179.868 177.584 0.062 0.000 1.181 93 A CA 1.582 53.660 52.037 0.068 0.000 0.623 93 A CB -0.680 18.353 19.000 0.055 0.000 0.818 93 A HN 0.335 nan 8.150 nan 0.000 0.443 94 Q N -0.692 119.170 119.800 0.102 0.000 2.124 94 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 94 Q C 2.129 178.141 176.000 0.021 0.000 0.977 94 Q CA 1.179 57.051 55.803 0.114 0.000 0.850 94 Q CB -0.271 28.600 28.738 0.222 0.000 0.901 94 Q HN 0.693 nan 8.270 nan 0.000 0.429 95 L N 0.717 121.876 121.223 -0.105 0.000 1.989 95 L HA -0.262 4.078 4.340 -0.000 0.000 0.211 95 L C 2.244 179.013 176.870 -0.167 0.000 1.071 95 L CA 1.700 56.230 54.840 -0.516 0.000 0.749 95 L CB -0.173 41.603 42.059 -0.472 0.000 0.890 95 L HN 0.250 nan 8.230 nan 0.000 0.431 96 R N -0.629 119.864 120.500 -0.012 0.000 2.091 96 R HA -0.220 4.120 4.340 -0.000 0.000 0.238 96 R C 2.235 178.511 176.300 -0.040 0.000 1.136 96 R CA 1.799 57.890 56.100 -0.015 0.000 0.959 96 R CB -0.354 29.912 30.300 -0.057 0.000 0.856 96 R HN 0.548 nan 8.270 nan 0.000 0.437 97 Q N 0.065 119.845 119.800 -0.033 0.000 2.084 97 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 97 Q C 2.255 178.230 176.000 -0.041 0.000 0.978 97 Q CA 1.601 57.386 55.803 -0.029 0.000 0.844 97 Q CB -0.138 28.594 28.738 -0.011 0.000 0.898 97 Q HN 0.387 nan 8.270 nan 0.000 0.426 98 A N 1.069 123.853 122.820 -0.060 0.000 1.858 98 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 98 A C 2.311 179.849 177.584 -0.078 0.000 1.190 98 A CA 1.718 53.710 52.037 -0.074 0.000 0.617 98 A CB -1.052 17.888 19.000 -0.099 0.000 0.827 98 A HN 0.413 nan 8.150 nan 0.000 0.443 99 A N -0.838 121.934 122.820 -0.079 0.000 1.908 99 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 99 A C 2.505 180.061 177.584 -0.046 0.000 1.181 99 A CA 2.363 54.367 52.037 -0.054 0.000 0.627 99 A CB -0.967 18.050 19.000 0.029 0.000 0.818 99 A HN 0.619 nan 8.150 nan 0.000 0.445 100 S N -0.662 115.014 115.700 -0.041 0.000 2.383 100 S HA 0.024 4.494 4.470 -0.000 0.000 0.227 100 S C 2.135 176.713 174.600 -0.036 0.000 1.026 100 S CA 1.461 59.638 58.200 -0.038 0.000 0.981 100 S CB -0.433 62.744 63.200 -0.039 0.000 0.818 100 S HN 0.795 nan 8.310 nan 0.000 0.472 101 A N 1.339 124.135 122.820 -0.039 0.000 1.898 101 A HA 0.128 4.448 4.320 -0.000 0.000 0.216 101 A C 2.190 179.753 177.584 -0.035 0.000 1.181 101 A CA 1.238 53.254 52.037 -0.035 0.000 0.620 101 A CB -0.772 18.205 19.000 -0.038 0.000 0.819 101 A HN 0.551 nan 8.150 nan 0.000 0.442 102 L N -0.582 120.615 121.223 -0.044 0.000 1.994 102 L HA -0.127 4.212 4.340 -0.000 0.000 0.208 102 L C 2.907 179.755 176.870 -0.037 0.000 1.071 102 L CA 1.306 56.121 54.840 -0.040 0.000 0.745 102 L CB -0.954 41.071 42.059 -0.058 0.000 0.892 102 L HN 0.474 nan 8.230 nan 0.000 0.431 103 G N -0.372 108.400 108.800 -0.047 0.000 2.476 103 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 103 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 103 G C 1.593 176.476 174.900 -0.028 0.000 1.164 103 G CA 0.825 45.900 45.100 -0.042 0.000 0.768 103 G HN 0.512 nan 8.290 nan 0.000 0.560 104 G N 0.874 109.659 108.800 -0.025 0.000 2.475 104 G HA2 0.038 3.998 3.960 -0.000 0.000 0.220 104 G HA3 0.038 3.998 3.960 -0.000 0.000 0.220 104 G C 1.828 176.719 174.900 -0.015 0.000 1.125 104 G CA 1.436 46.525 45.100 -0.019 0.000 0.755 104 G HN 0.748 nan 8.290 nan 0.000 0.565 105 A N -0.533 122.278 122.820 -0.014 0.000 2.208 105 A HA 0.477 4.797 4.320 -0.000 0.000 0.209 105 A C 1.915 179.496 177.584 -0.004 0.000 1.161 105 A CA 1.265 53.297 52.037 -0.007 0.000 0.782 105 A CB -0.325 18.674 19.000 -0.003 0.000 0.816 105 A HN 1.631 nan 8.150 nan 0.000 0.477 106 G N -1.412 107.382 108.800 -0.010 0.000 2.142 106 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.225 106 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.225 106 G C -0.079 174.813 174.900 -0.014 0.000 1.015 106 G CA 0.043 45.136 45.100 -0.011 0.000 0.716 106 G HN 0.807 nan 8.290 nan 0.000 0.508 107 V N 1.043 120.947 119.914 -0.016 0.000 2.347 107 V HA 0.368 4.488 4.120 -0.000 0.000 0.280 107 V C 0.817 176.875 176.094 -0.060 0.000 1.021 107 V CA -0.836 61.456 62.300 -0.015 0.000 0.847 107 V CB 1.456 33.291 31.823 0.019 0.000 0.990 107 V HN 0.347 nan 8.190 nan 0.000 0.444 108 K N 2.955 123.299 120.400 -0.094 0.000 2.382 108 K HA 0.329 4.649 4.320 -0.000 0.000 0.275 108 K C -0.196 176.303 176.600 -0.168 0.000 1.009 108 K CA -0.149 56.053 56.287 -0.143 0.000 0.970 108 K CB 1.464 33.842 32.500 -0.203 0.000 0.934 108 K HN 0.579 nan 8.250 nan 0.000 0.479 109 V N 4.660 124.439 119.914 -0.224 0.000 2.370 109 V HA 0.389 4.509 4.120 -0.000 0.000 0.279 109 V C -0.798 175.014 176.094 -0.469 0.000 1.029 109 V CA -0.674 61.415 62.300 -0.351 0.000 0.870 109 V CB 0.354 31.924 31.823 -0.422 0.000 0.984 109 V HN 0.544 nan 8.190 nan 0.000 0.451 110 L N 7.202 128.193 121.223 -0.386 0.000 2.296 110 L HA 0.566 4.906 4.340 -0.000 0.000 0.286 110 L C -0.892 175.766 176.870 -0.354 0.000 1.023 110 L CA -0.561 54.077 54.840 -0.337 0.000 0.812 110 L CB 1.483 43.485 42.059 -0.095 0.000 1.223 110 L HN 0.607 nan 8.230 nan 0.000 0.421 111 Y N 0.770 120.937 120.300 -0.222 0.000 2.323 111 Y HA 0.179 4.729 4.550 -0.000 0.000 0.331 111 Y C 0.412 176.232 175.900 -0.133 0.000 1.092 111 Y CA -0.543 57.463 58.100 -0.157 0.000 1.150 111 Y CB 1.437 39.771 38.460 -0.210 0.000 1.200 111 Y HN 0.478 nan 8.280 nan 0.000 0.472 112 D N 3.417 123.874 120.400 0.096 0.000 2.325 112 D HA 0.245 4.885 4.640 -0.000 0.000 0.251 112 D C -1.058 175.066 176.300 -0.293 0.000 1.196 112 D CA 0.090 54.119 54.000 0.048 0.000 0.866 112 D CB 0.840 41.873 40.800 0.389 0.000 1.101 112 D HN 0.362 nan 8.370 nan 0.000 0.476 113 V N 1.716 121.412 119.914 -0.364 0.000 2.604 113 V HA 0.622 4.742 4.120 -0.000 0.000 0.305 113 V C -0.458 175.522 176.094 -0.190 0.000 1.043 113 V CA -0.813 61.133 62.300 -0.591 0.000 0.888 113 V CB 1.973 33.398 31.823 -0.663 0.000 0.995 113 V HN 0.196 nan 8.190 nan 0.000 0.429 114 V N 5.563 125.450 119.914 -0.045 0.000 2.260 114 V HA 0.369 4.489 4.120 -0.000 0.000 0.263 114 V C -1.813 174.450 176.094 0.283 0.000 1.036 114 V CA -0.989 61.463 62.300 0.253 0.000 0.874 114 V CB 0.824 32.927 31.823 0.466 0.000 1.116 114 V HN 0.858 nan 8.190 nan 0.000 0.454 115 P HA -0.004 nan 4.420 nan 0.000 0.227 115 P C 1.504 178.721 177.300 -0.139 0.000 1.161 115 P CA 0.687 63.408 63.100 -0.631 0.000 0.788 115 P CB 0.380 31.368 31.700 -1.187 0.000 0.822 116 N N 0.058 118.807 118.700 0.081 0.000 2.036 116 N HA -0.154 4.586 4.740 -0.000 0.000 0.195 116 N C 0.770 176.472 175.510 0.319 0.000 1.037 116 N CA 1.220 54.464 53.050 0.324 0.000 0.855 116 N CB -0.152 38.674 38.487 0.565 0.000 1.033 116 N HN 0.303 nan 8.380 nan 0.000 0.423 117 H N -3.084 116.192 119.070 0.343 0.000 2.966 117 H HA 0.467 5.023 4.556 -0.000 0.000 0.330 117 H C -0.824 174.488 175.328 -0.026 0.000 1.292 117 H CA -1.052 55.142 56.048 0.244 0.000 1.127 117 H CB 0.928 30.852 29.762 0.270 0.000 1.863 117 H HN 0.131 nan 8.280 nan 0.000 0.543 118 M N 0.132 119.663 119.600 -0.115 0.000 2.622 118 M HA 0.353 4.832 4.480 -0.000 0.000 0.276 118 M C -1.588 174.214 176.300 -0.830 0.000 1.265 118 M CA -0.839 53.896 55.300 -0.942 0.000 0.850 118 M CB 2.856 34.702 32.600 -1.256 0.000 1.720 118 M HN 0.598 nan 8.290 nan 0.000 0.465 119 N N 1.576 119.605 118.700 -1.118 0.000 2.671 119 N HA 0.094 4.834 4.740 -0.000 0.000 0.274 119 N C 0.761 176.083 175.510 -0.315 0.000 1.188 119 N CA -0.089 52.388 53.050 -0.956 0.000 1.065 119 N CB 0.498 38.579 38.487 -0.676 0.000 1.415 119 N HN 0.694 nan 8.380 nan 0.000 0.511 120 R N 2.266 122.629 120.500 -0.228 0.000 2.096 120 R HA -0.149 4.191 4.340 -0.000 0.000 0.240 120 R C 1.865 178.092 176.300 -0.122 0.000 1.139 120 R CA 2.014 58.010 56.100 -0.174 0.000 0.952 120 R CB -0.307 29.784 30.300 -0.350 0.000 0.854 120 R HN 0.575 nan 8.270 nan 0.000 0.436 121 G N -1.085 107.680 108.800 -0.058 0.000 2.598 121 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 121 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 121 G C 0.105 174.989 174.900 -0.025 0.000 1.131 121 G CA -0.285 44.794 45.100 -0.035 0.000 0.785 121 G HN 0.379 nan 8.290 nan 0.000 0.539 122 Y N 2.065 122.310 120.300 -0.093 0.000 2.804 122 Y HA 0.071 4.621 4.550 -0.000 0.000 0.338 122 Y C -0.827 175.006 175.900 -0.112 0.000 1.252 122 Y CA -1.446 56.577 58.100 -0.128 0.000 1.576 122 Y CB 1.225 39.541 38.460 -0.239 0.000 1.223 122 Y HN 0.059 nan 8.280 nan 0.000 0.536 123 P HA -0.147 nan 4.420 nan 0.000 0.215 123 P C -0.323 176.817 177.300 -0.267 0.000 1.157 123 P CA 1.491 64.338 63.100 -0.422 0.000 0.863 123 P CB 0.288 31.721 31.700 -0.445 0.000 0.787 124 D N 0.014 120.243 120.400 -0.285 0.000 2.472 124 D HA 0.225 4.865 4.640 -0.000 0.000 0.234 124 D C -0.494 175.947 176.300 0.235 0.000 1.088 124 D CA -0.593 53.418 54.000 0.018 0.000 0.882 124 D CB 0.157 40.977 40.800 0.034 0.000 1.037 124 D HN 0.088 nan 8.370 nan 0.000 0.520 125 K N 1.266 121.772 120.400 0.177 0.000 2.509 125 K HA 0.477 4.797 4.320 -0.000 0.000 0.266 125 K C -0.040 176.609 176.600 0.082 0.000 0.987 125 K CA -0.866 55.561 56.287 0.234 0.000 0.868 125 K CB 1.512 34.172 32.500 0.266 0.000 1.421 125 K HN -0.024 nan 8.250 nan 0.000 0.444 126 E N 0.634 120.849 120.200 0.026 0.000 2.479 126 E HA 0.155 4.505 4.350 -0.000 0.000 0.193 126 E C -0.196 176.327 176.600 -0.129 0.000 1.049 126 E CA 0.238 56.608 56.400 -0.050 0.000 0.870 126 E CB 0.034 29.695 29.700 -0.064 0.000 0.944 126 E HN 0.352 nan 8.360 nan 0.000 0.492 127 I N 1.908 122.383 120.570 -0.158 0.000 2.382 127 I HA 0.198 4.368 4.170 -0.000 0.000 0.285 127 I C -1.045 174.981 176.117 -0.150 0.000 1.007 127 I CA -0.630 60.524 61.300 -0.244 0.000 1.142 127 I CB 1.284 39.029 38.000 -0.424 0.000 1.289 127 I HN -0.105 nan 8.210 nan 0.000 0.453 128 N N 7.626 126.244 118.700 -0.136 0.000 2.573 128 N HA 0.500 5.240 4.740 -0.000 0.000 0.262 128 N C -1.246 174.217 175.510 -0.078 0.000 1.029 128 N CA -0.478 52.538 53.050 -0.057 0.000 0.882 128 N CB 1.499 39.968 38.487 -0.030 0.000 1.204 128 N HN 0.399 nan 8.380 nan 0.000 0.519 129 L N 3.253 124.476 121.223 0.001 0.000 2.276 129 L HA 0.580 4.920 4.340 -0.000 0.000 0.286 129 L C -1.945 175.193 176.870 0.446 0.000 1.024 129 L CA -1.818 52.991 54.840 -0.051 0.000 0.826 129 L CB 0.999 42.809 42.059 -0.416 0.000 1.211 129 L HN 0.269 nan 8.230 nan 0.000 0.422 130 P HA 0.239 nan 4.420 nan 0.000 0.274 130 P C -0.611 176.996 177.300 0.511 0.000 1.256 130 P CA -0.426 62.880 63.100 0.343 0.000 0.795 130 P CB 1.220 33.065 31.700 0.242 0.000 1.038 131 A N -0.266 122.723 122.820 0.282 0.000 2.257 131 A HA 0.575 4.895 4.320 -0.000 0.000 0.289 131 A C 1.158 178.841 177.584 0.166 0.000 1.095 131 A CA 0.028 52.208 52.037 0.239 0.000 0.836 131 A CB -0.764 18.275 19.000 0.066 0.000 1.111 131 A HN 0.842 nan 8.150 nan 0.000 0.497 132 G N -0.868 108.005 108.800 0.121 0.000 2.153 132 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.252 132 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.252 132 G C 0.265 175.159 174.900 -0.010 0.000 0.994 132 G CA 0.771 45.903 45.100 0.053 0.000 0.698 132 G HN 0.826 nan 8.290 nan 0.000 0.521 133 Q N -1.155 118.588 119.800 -0.094 0.000 2.140 133 Q HA 0.419 4.759 4.340 -0.000 0.000 0.227 133 Q C 1.602 177.330 176.000 -0.453 0.000 0.798 133 Q CA 0.225 55.817 55.803 -0.353 0.000 0.987 133 Q CB 1.322 29.685 28.738 -0.626 0.000 1.161 133 Q HN 1.479 nan 8.270 nan 0.000 0.480 134 G N 1.155 109.839 108.800 -0.193 0.000 2.143 134 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.248 134 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.248 134 G C 0.265 175.132 174.900 -0.054 0.000 0.991 134 G CA 0.200 45.278 45.100 -0.036 0.000 0.689 134 G HN 0.334 nan 8.290 nan 0.000 0.522 135 F N -1.203 118.693 119.950 -0.090 0.000 2.615 135 F HA 0.370 4.897 4.527 -0.000 0.000 0.297 135 F C 1.415 176.957 175.800 -0.429 0.000 1.124 135 F CA -0.084 57.665 58.000 -0.418 0.000 1.451 135 F CB -0.026 38.570 39.000 -0.674 0.000 1.103 135 F HN 0.294 nan 8.300 nan 0.000 0.569 136 W N -0.435 120.985 121.300 0.200 0.000 2.706 136 W HA 0.461 5.121 4.660 -0.000 0.000 0.346 136 W C 1.606 178.213 176.519 0.148 0.000 1.071 136 W CA -1.057 56.389 57.345 0.169 0.000 1.206 136 W CB 0.812 30.351 29.460 0.131 0.000 1.413 136 W HN -0.436 nan 8.180 nan 0.000 0.542 137 R N 1.608 122.357 120.500 0.415 0.000 2.091 137 R HA -0.231 4.109 4.340 -0.000 0.000 0.238 137 R C 1.449 177.884 176.300 0.226 0.000 1.136 137 R CA 2.189 58.459 56.100 0.283 0.000 0.959 137 R CB -0.365 30.099 30.300 0.272 0.000 0.856 137 R HN 0.655 nan 8.270 nan 0.000 0.437 138 N N 0.321 119.158 118.700 0.227 0.000 2.575 138 N HA -0.114 4.626 4.740 -0.000 0.000 0.192 138 N C 0.286 175.877 175.510 0.134 0.000 1.200 138 N CA 0.787 53.920 53.050 0.138 0.000 0.897 138 N CB -0.140 38.394 38.487 0.078 0.000 0.990 138 N HN 0.219 nan 8.380 nan 0.000 0.449 139 D N -0.227 120.285 120.400 0.188 0.000 2.317 139 D HA 0.034 4.674 4.640 -0.000 0.000 0.211 139 D C -0.028 176.334 176.300 0.103 0.000 0.966 139 D CA 0.386 54.477 54.000 0.152 0.000 0.876 139 D CB 0.202 41.111 40.800 0.182 0.000 0.927 139 D HN 0.294 nan 8.370 nan 0.000 0.519 140 c N 0.054 118.717 118.600 0.106 0.000 2.630 140 c HA 0.777 5.347 4.570 -0.000 0.000 0.346 140 c C 0.444 174.579 174.090 0.076 0.000 1.245 140 c CA -1.328 55.053 56.329 0.085 0.000 1.804 140 c CB 1.390 43.956 42.510 0.094 0.000 2.279 140 c HN 0.251 nan 8.230 nan 0.000 0.498 141 A N 1.229 124.089 122.820 0.067 0.000 2.511 141 A HA 0.411 4.731 4.320 -0.000 0.000 0.242 141 A C -0.275 177.351 177.584 0.069 0.000 1.069 141 A CA 0.546 52.620 52.037 0.061 0.000 0.763 141 A CB -0.046 18.990 19.000 0.060 0.000 1.001 141 A HN 0.863 nan 8.150 nan 0.000 0.498 142 D N 2.841 123.272 120.400 0.051 0.000 2.408 142 D HA 0.457 5.096 4.640 -0.000 0.000 0.261 142 D C -1.588 174.718 176.300 0.009 0.000 1.190 142 D CA -1.514 52.502 54.000 0.028 0.000 0.910 142 D CB 1.104 41.915 40.800 0.018 0.000 1.097 142 D HN 0.204 nan 8.370 nan 0.000 0.522 143 P HA 0.186 nan 4.420 nan 0.000 0.214 143 P C 0.495 177.786 177.300 -0.015 0.000 1.162 143 P CA 0.669 63.835 63.100 0.110 0.000 0.879 143 P CB 0.369 32.267 31.700 0.330 0.000 0.786 144 G N -1.762 106.812 108.800 -0.378 0.000 2.677 144 G HA2 0.127 4.087 3.960 -0.000 0.000 0.283 144 G HA3 0.127 4.087 3.960 -0.000 0.000 0.283 144 G C -1.451 172.893 174.900 -0.928 0.000 1.221 144 G CA -0.587 44.168 45.100 -0.575 0.000 0.851 144 G HN 0.106 nan 8.290 nan 0.000 0.504 145 N N 0.520 118.760 118.700 -0.767 0.000 2.968 145 N HA 0.456 5.196 4.740 -0.000 0.000 0.271 145 N C -1.242 174.008 175.510 -0.434 0.000 1.174 145 N CA -0.246 52.519 53.050 -0.476 0.000 1.096 145 N CB -0.189 38.170 38.487 -0.213 0.000 1.403 145 N HN 0.441 nan 8.380 nan 0.000 0.522 146 Y N -0.721 119.590 120.300 0.019 0.000 2.677 146 Y HA 0.497 5.047 4.550 -0.000 0.000 0.334 146 Y C -2.863 173.082 175.900 0.075 0.000 1.196 146 Y CA -2.645 55.474 58.100 0.033 0.000 1.059 146 Y CB -0.090 38.402 38.460 0.053 0.000 1.315 146 Y HN 0.170 nan 8.280 nan 0.000 0.455 147 P HA 0.120 nan 4.420 nan 0.000 0.267 147 P C -0.714 176.715 177.300 0.216 0.000 1.200 147 P CA 0.152 63.373 63.100 0.202 0.000 0.772 147 P CB 0.607 32.422 31.700 0.191 0.000 0.855 148 N N 0.793 119.594 118.700 0.168 0.000 3.201 148 N HA 0.198 4.938 4.740 -0.000 0.000 0.344 148 N C 0.145 175.735 175.510 0.132 0.000 1.465 148 N CA -0.449 52.692 53.050 0.152 0.000 0.731 148 N CB -0.039 38.525 38.487 0.128 0.000 1.677 148 N HN 0.027 nan 8.380 nan 0.000 0.631 149 D N -0.456 120.012 120.400 0.113 0.000 2.269 149 D HA 0.044 4.684 4.640 -0.000 0.000 0.208 149 D C 0.468 176.832 176.300 0.107 0.000 0.963 149 D CA 0.869 54.927 54.000 0.096 0.000 0.864 149 D CB -0.209 40.637 40.800 0.077 0.000 0.936 149 D HN 0.452 nan 8.370 nan 0.000 0.505 150 c N 0.472 119.150 118.600 0.130 0.000 2.974 150 c HA 0.239 4.809 4.570 -0.000 0.000 0.282 150 c C 0.171 174.373 174.090 0.187 0.000 1.292 150 c CA -0.593 55.829 56.329 0.155 0.000 1.710 150 c CB -0.383 42.225 42.510 0.165 0.000 2.036 150 c HN 0.125 nan 8.230 nan 0.000 0.629 151 D N 0.551 121.060 120.400 0.182 0.000 2.369 151 D HA 0.091 4.731 4.640 -0.000 0.000 0.212 151 D C -0.550 175.869 176.300 0.198 0.000 1.326 151 D CA -0.046 54.083 54.000 0.216 0.000 0.933 151 D CB 0.578 41.523 40.800 0.242 0.000 1.516 151 D HN 0.200 nan 8.370 nan 0.000 0.557 152 D N 2.060 122.580 120.400 0.201 0.000 2.400 152 D HA 0.341 4.981 4.640 -0.000 0.000 0.243 152 D C 0.639 177.049 176.300 0.184 0.000 1.184 152 D CA -0.158 53.948 54.000 0.176 0.000 0.853 152 D CB 0.125 41.013 40.800 0.146 0.000 0.944 152 D HN 0.391 nan 8.370 nan 0.000 0.501 153 G N -0.978 107.942 108.800 0.200 0.000 2.749 153 G HA2 0.343 4.303 3.960 -0.000 0.000 0.300 153 G HA3 0.343 4.303 3.960 -0.000 0.000 0.300 153 G C -1.082 173.907 174.900 0.148 0.000 1.352 153 G CA -0.837 44.356 45.100 0.155 0.000 0.789 153 G HN -0.005 nan 8.290 nan 0.000 0.509 154 D N -0.008 120.446 120.400 0.089 0.000 2.372 154 D HA 0.387 5.027 4.640 -0.000 0.000 0.243 154 D C 0.800 177.254 176.300 0.256 0.000 1.297 154 D CA 0.162 54.214 54.000 0.086 0.000 0.958 154 D CB 0.568 41.345 40.800 -0.039 0.000 1.114 154 D HN 0.599 nan 8.370 nan 0.000 0.496 155 R N -0.707 119.938 120.500 0.241 0.000 2.832 155 R HA 0.552 4.892 4.340 -0.000 0.000 0.271 155 R C -0.947 175.595 176.300 0.402 0.000 0.996 155 R CA -0.867 55.421 56.100 0.314 0.000 0.977 155 R CB 0.790 31.177 30.300 0.145 0.000 1.168 155 R HN 0.292 nan 8.270 nan 0.000 0.482 156 F N 4.123 124.160 119.950 0.145 0.000 2.350 156 F HA 0.344 4.871 4.527 -0.000 0.000 0.365 156 F C 0.856 176.578 175.800 -0.130 0.000 1.122 156 F CA -0.608 57.323 58.000 -0.115 0.000 1.139 156 F CB -0.284 38.455 39.000 -0.434 0.000 1.220 156 F HN 0.827 nan 8.300 nan 0.000 0.499 157 I N 2.997 123.239 120.570 -0.548 0.000 4.906 157 I HA -0.456 3.714 4.170 -0.000 0.000 0.038 157 I C 1.910 177.838 176.117 -0.315 0.000 0.635 157 I CA 1.520 62.483 61.300 -0.561 0.000 0.214 157 I CB -1.530 35.919 38.000 -0.919 0.000 0.324 157 I HN 0.601 nan 8.210 nan 0.000 0.150 158 G N 0.186 108.806 108.800 -0.300 0.000 2.471 158 G HA2 0.253 4.213 3.960 -0.000 0.000 0.219 158 G HA3 0.253 4.213 3.960 -0.000 0.000 0.219 158 G C 1.217 176.066 174.900 -0.085 0.000 1.125 158 G CA 1.380 46.379 45.100 -0.169 0.000 0.775 158 G HN 1.834 nan 8.290 nan 0.000 0.548 159 G N 0.838 109.614 108.800 -0.039 0.000 2.179 159 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 159 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 159 G C 0.994 175.963 174.900 0.115 0.000 0.977 159 G CA 0.908 46.055 45.100 0.079 0.000 0.641 159 G HN 0.670 nan 8.290 nan 0.000 0.533 160 D N 0.238 120.672 120.400 0.056 0.000 2.348 160 D HA 0.285 4.925 4.640 -0.000 0.000 0.216 160 D C 1.859 178.204 176.300 0.075 0.000 0.970 160 D CA 1.079 55.102 54.000 0.037 0.000 0.889 160 D CB -0.205 40.581 40.800 -0.025 0.000 0.912 160 D HN 0.824 nan 8.370 nan 0.000 0.524 161 A N 0.230 123.176 122.820 0.212 0.000 2.390 161 A HA 0.135 4.455 4.320 -0.000 0.000 0.232 161 A C 0.075 177.985 177.584 0.545 0.000 1.233 161 A CA -0.377 51.854 52.037 0.324 0.000 0.907 161 A CB 0.143 19.393 19.000 0.416 0.000 0.967 161 A HN -0.060 nan 8.150 nan 0.000 0.512 162 D N 0.553 121.252 120.400 0.498 0.000 2.417 162 D HA 0.387 5.027 4.640 -0.000 0.000 0.250 162 D C -0.153 176.468 176.300 0.535 0.000 1.166 162 D CA 0.583 54.889 54.000 0.511 0.000 0.881 162 D CB 0.677 41.727 40.800 0.417 0.000 1.164 162 D HN 0.256 nan 8.370 nan 0.000 0.467 163 L N 2.556 124.013 121.223 0.390 0.000 2.399 163 L HA 0.223 4.563 4.340 -0.000 0.000 0.266 163 L C 0.811 177.821 176.870 0.232 0.000 1.114 163 L CA -0.671 54.263 54.840 0.156 0.000 0.804 163 L CB 0.627 42.750 42.059 0.106 0.000 1.146 163 L HN 0.314 nan 8.230 nan 0.000 0.451 164 N N 0.547 119.346 118.700 0.165 0.000 2.663 164 N HA -0.008 4.732 4.740 -0.000 0.000 0.250 164 N C 1.076 176.756 175.510 0.283 0.000 1.129 164 N CA 0.014 53.204 53.050 0.232 0.000 0.995 164 N CB 0.577 39.197 38.487 0.222 0.000 1.324 164 N HN 0.690 nan 8.380 nan 0.000 0.512 165 T N -1.002 113.748 114.554 0.327 0.000 2.849 165 T HA -0.085 4.265 4.350 -0.000 0.000 0.270 165 T C 1.749 176.671 174.700 0.371 0.000 1.066 165 T CA 1.178 63.525 62.100 0.412 0.000 1.130 165 T CB -0.330 68.777 68.868 0.397 0.000 0.864 165 T HN 0.330 nan 8.240 nan 0.000 0.481 166 G N -0.088 108.868 108.800 0.262 0.000 2.623 166 G HA2 0.018 3.978 3.960 -0.000 0.000 0.214 166 G HA3 0.018 3.978 3.960 -0.000 0.000 0.214 166 G C 0.447 175.444 174.900 0.162 0.000 1.138 166 G CA -0.242 44.952 45.100 0.156 0.000 0.794 166 G HN 0.758 nan 8.290 nan 0.000 0.535 167 H N 1.393 120.556 119.070 0.156 0.000 2.964 167 H HA 0.175 4.730 4.556 -0.000 0.000 0.328 167 H C -1.027 174.407 175.328 0.177 0.000 1.030 167 H CA -1.190 54.941 56.048 0.139 0.000 1.445 167 H CB 1.662 31.528 29.762 0.174 0.000 1.449 167 H HN -0.071 nan 8.280 nan 0.000 0.581 168 P HA -0.233 nan 4.420 nan 0.000 0.217 168 P C 1.164 178.667 177.300 0.337 0.000 1.148 168 P CA 1.412 64.597 63.100 0.141 0.000 0.828 168 P CB 0.199 31.884 31.700 -0.025 0.000 0.783 169 Q N -0.569 119.579 119.800 0.581 0.000 2.137 169 Q HA -0.058 4.282 4.340 -0.000 0.000 0.198 169 Q C 1.915 178.033 176.000 0.197 0.000 0.960 169 Q CA 0.981 57.007 55.803 0.370 0.000 0.847 169 Q CB -0.138 28.842 28.738 0.402 0.000 0.915 169 Q HN 0.029 nan 8.270 nan 0.000 0.448 170 V N 0.220 120.295 119.914 0.269 0.000 2.323 170 V HA -0.242 3.878 4.120 -0.000 0.000 0.244 170 V C 1.946 178.249 176.094 0.350 0.000 1.041 170 V CA 1.811 64.204 62.300 0.155 0.000 1.025 170 V CB -0.866 31.071 31.823 0.190 0.000 0.656 170 V HN 0.458 nan 8.190 nan 0.000 0.451 171 Y N 2.174 122.687 120.300 0.356 0.000 2.114 171 Y HA -0.222 4.328 4.550 -0.000 0.000 0.282 171 Y C 2.355 178.515 175.900 0.434 0.000 1.165 171 Y CA 1.991 60.362 58.100 0.452 0.000 1.148 171 Y CB -0.837 37.717 38.460 0.157 0.000 0.972 171 Y HN 0.194 nan 8.280 nan 0.000 0.504 172 G N 0.599 109.601 108.800 0.338 0.000 2.421 172 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.216 172 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.216 172 G C 1.761 176.654 174.900 -0.012 0.000 1.171 172 G CA 1.167 46.376 45.100 0.182 0.000 0.775 172 G HN 0.595 nan 8.290 nan 0.000 0.543 173 M N -0.642 118.911 119.600 -0.078 0.000 2.082 173 M HA -0.045 4.435 4.480 -0.000 0.000 0.258 173 M C 2.342 178.403 176.300 -0.398 0.000 1.071 173 M CA 1.905 57.065 55.300 -0.233 0.000 1.103 173 M CB -0.458 31.932 32.600 -0.350 0.000 1.307 173 M HN 0.105 nan 8.290 nan 0.000 0.409 174 F N 0.607 120.322 119.950 -0.391 0.000 2.095 174 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 174 F C 2.886 177.830 175.800 -1.426 0.000 1.104 174 F CA 1.812 59.184 58.000 -1.047 0.000 1.232 174 F CB -1.031 37.340 39.000 -1.048 0.000 0.987 174 F HN 0.238 nan 8.300 nan 0.000 0.475 175 R N 0.750 120.921 120.500 -0.547 0.000 2.103 175 R HA -0.186 4.154 4.340 -0.000 0.000 0.242 175 R C 1.609 177.774 176.300 -0.225 0.000 1.142 175 R CA 2.101 58.040 56.100 -0.268 0.000 0.960 175 R CB -0.759 29.504 30.300 -0.062 0.000 0.858 175 R HN 0.238 nan 8.270 nan 0.000 0.439 176 D N -0.151 120.113 120.400 -0.227 0.000 2.224 176 D HA -0.133 4.507 4.640 -0.000 0.000 0.205 176 D C 1.758 177.921 176.300 -0.228 0.000 0.965 176 D CA 0.902 54.812 54.000 -0.151 0.000 0.852 176 D CB -0.078 40.659 40.800 -0.105 0.000 0.947 176 D HN 0.286 nan 8.370 nan 0.000 0.494 177 E N -0.090 119.821 120.200 -0.483 0.000 2.158 177 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 177 E C 1.572 178.008 176.600 -0.273 0.000 0.982 177 E CA 0.673 56.724 56.400 -0.582 0.000 0.823 177 E CB -0.238 28.671 29.700 -1.318 0.000 0.766 177 E HN 0.091 nan 8.360 nan 0.000 0.468 178 F N 0.502 120.292 119.950 -0.267 0.000 2.146 178 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 178 F C 2.354 178.186 175.800 0.055 0.000 1.096 178 F CA 1.450 59.311 58.000 -0.231 0.000 1.275 178 F CB -1.223 37.459 39.000 -0.530 0.000 1.008 178 F HN 0.024 nan 8.300 nan 0.000 0.480 179 T N -0.206 114.452 114.554 0.173 0.000 2.746 179 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 179 T C 1.994 176.783 174.700 0.148 0.000 1.039 179 T CA 1.447 63.646 62.100 0.165 0.000 1.142 179 T CB -0.521 68.407 68.868 0.100 0.000 0.866 179 T HN 0.359 nan 8.240 nan 0.000 0.444 180 N N 0.784 119.540 118.700 0.093 0.000 2.069 180 N HA -0.082 4.658 4.740 -0.000 0.000 0.191 180 N C 1.958 177.605 175.510 0.228 0.000 1.031 180 N CA 1.026 54.144 53.050 0.114 0.000 0.852 180 N CB -0.182 38.325 38.487 0.033 0.000 1.018 180 N HN 0.324 nan 8.380 nan 0.000 0.423 181 L N 0.631 121.985 121.223 0.218 0.000 2.079 181 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 181 L C 2.806 179.862 176.870 0.310 0.000 1.081 181 L CA 1.106 56.096 54.840 0.249 0.000 0.752 181 L CB -0.341 41.838 42.059 0.201 0.000 0.896 181 L HN 0.238 nan 8.230 nan 0.000 0.433 182 R N 0.057 120.734 120.500 0.295 0.000 2.073 182 R HA -0.130 4.210 4.340 -0.000 0.000 0.229 182 R C 2.508 178.890 176.300 0.138 0.000 1.120 182 R CA 1.617 57.843 56.100 0.210 0.000 0.967 182 R CB -0.085 30.358 30.300 0.239 0.000 0.862 182 R HN 0.430 nan 8.270 nan 0.000 0.436 183 S N -1.185 114.587 115.700 0.120 0.000 2.458 183 S HA 0.019 4.489 4.470 -0.000 0.000 0.223 183 S C 1.628 176.221 174.600 -0.012 0.000 1.019 183 S CA 0.216 58.449 58.200 0.054 0.000 0.937 183 S CB 0.253 63.482 63.200 0.048 0.000 0.788 183 S HN 0.409 nan 8.310 nan 0.000 0.511 184 Q N -1.014 118.762 119.800 -0.040 0.000 2.316 184 Q HA 0.264 4.604 4.340 -0.000 0.000 0.235 184 Q C -0.142 175.484 176.000 -0.624 0.000 0.863 184 Q CA 0.263 55.869 55.803 -0.328 0.000 0.939 184 Q CB 0.496 28.983 28.738 -0.418 0.000 1.108 184 Q HN 0.728 nan 8.270 nan 0.000 0.522 185 Y N -0.594 119.714 120.300 0.013 0.000 2.706 185 Y HA 0.324 4.873 4.550 -0.000 0.000 0.255 185 Y C 1.008 176.986 175.900 0.129 0.000 1.163 185 Y CA -0.152 57.972 58.100 0.041 0.000 1.174 185 Y CB 1.056 39.479 38.460 -0.062 0.000 1.200 185 Y HN 0.096 nan 8.280 nan 0.000 0.544 186 G N 1.215 110.095 108.800 0.134 0.000 2.379 186 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.297 186 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.297 186 G C 0.392 175.328 174.900 0.060 0.000 1.004 186 G CA 0.228 45.370 45.100 0.069 0.000 0.921 186 G HN 0.682 nan 8.290 nan 0.000 0.511 187 A N -0.449 122.455 122.820 0.140 0.000 2.488 187 A HA 0.636 4.956 4.320 -0.000 0.000 0.249 187 A C 1.458 178.952 177.584 -0.151 0.000 1.083 187 A CA 0.940 52.962 52.037 -0.024 0.000 0.768 187 A CB 0.801 19.829 19.000 0.045 0.000 1.017 187 A HN 1.543 nan 8.150 nan 0.000 0.496 188 G N 1.122 109.771 108.800 -0.252 0.000 3.453 188 G HA2 0.541 4.500 3.960 -0.000 0.000 0.263 188 G HA3 0.541 4.500 3.960 -0.000 0.000 0.263 188 G C 0.505 175.272 174.900 -0.222 0.000 1.060 188 G CA 0.637 45.623 45.100 -0.190 0.000 0.793 188 G HN 1.813 nan 8.290 nan 0.000 0.532 189 G N -0.813 107.701 108.800 -0.476 0.000 2.356 189 G HA2 0.409 4.369 3.960 -0.000 0.000 0.300 189 G HA3 0.409 4.369 3.960 -0.000 0.000 0.300 189 G C -1.807 172.586 174.900 -0.844 0.000 1.331 189 G CA -1.019 43.841 45.100 -0.399 0.000 0.905 189 G HN 0.190 nan 8.290 nan 0.000 0.587 190 F N -0.483 119.417 119.950 -0.083 0.000 2.613 190 F HA 0.778 5.305 4.527 -0.000 0.000 0.310 190 F C 0.200 175.825 175.800 -0.291 0.000 1.085 190 F CA -0.969 56.844 58.000 -0.312 0.000 0.945 190 F CB 2.413 40.974 39.000 -0.732 0.000 1.298 190 F HN 0.444 nan 8.300 nan 0.000 0.455 191 R N 2.353 122.734 120.500 -0.199 0.000 2.275 191 R HA 0.408 4.748 4.340 -0.000 0.000 0.326 191 R C -1.957 174.216 176.300 -0.212 0.000 0.973 191 R CA -0.395 55.563 56.100 -0.237 0.000 0.854 191 R CB 0.261 30.244 30.300 -0.529 0.000 1.156 191 R HN 0.574 nan 8.270 nan 0.000 0.487 192 F N 2.179 122.143 119.950 0.024 0.000 2.421 192 F HA 0.380 4.907 4.527 -0.000 0.000 0.358 192 F C 1.326 177.230 175.800 0.174 0.000 1.115 192 F CA 0.025 58.095 58.000 0.117 0.000 1.160 192 F CB 1.661 40.795 39.000 0.225 0.000 1.123 192 F HN 0.525 nan 8.300 nan 0.000 0.508 193 G N 1.990 111.027 108.800 0.395 0.000 2.412 193 G HA2 0.406 4.366 3.960 -0.000 0.000 0.318 193 G HA3 0.406 4.366 3.960 -0.000 0.000 0.318 193 G C -0.491 174.706 174.900 0.495 0.000 1.146 193 G CA -0.686 44.655 45.100 0.401 0.000 0.882 193 G HN 0.711 nan 8.290 nan 0.000 0.501 194 F N 0.476 120.532 119.950 0.176 0.000 3.027 194 F HA -0.274 4.253 4.527 -0.000 0.000 0.276 194 F C 1.801 177.587 175.800 -0.023 0.000 0.967 194 F CA 0.729 58.797 58.000 0.114 0.000 0.929 194 F CB -1.084 38.041 39.000 0.208 0.000 0.873 194 F HN 0.548 nan 8.300 nan 0.000 0.787 195 V N 0.106 119.908 119.914 -0.188 0.000 2.828 195 V HA -0.261 3.858 4.120 -0.000 0.000 0.260 195 V C 2.293 178.043 176.094 -0.573 0.000 1.101 195 V CA 2.046 64.052 62.300 -0.490 0.000 1.123 195 V CB -0.761 30.778 31.823 -0.473 0.000 0.704 195 V HN 0.677 nan 8.190 nan 0.000 0.493 196 R N 1.203 121.366 120.500 -0.562 0.000 2.280 196 R HA 0.106 4.446 4.340 -0.000 0.000 0.207 196 R C 2.031 178.113 176.300 -0.363 0.000 1.043 196 R CA 1.277 57.101 56.100 -0.459 0.000 1.006 196 R CB -0.941 29.012 30.300 -0.578 0.000 0.885 196 R HN 0.502 nan 8.270 nan 0.000 0.467 197 G N 0.383 108.976 108.800 -0.345 0.000 2.813 197 G HA2 0.014 3.973 3.960 -0.000 0.000 0.209 197 G HA3 0.014 3.973 3.960 -0.000 0.000 0.209 197 G C -0.122 174.961 174.900 0.304 0.000 1.150 197 G CA 0.192 45.398 45.100 0.175 0.000 0.785 197 G HN 0.511 nan 8.290 nan 0.000 0.535 198 Y N -3.513 116.934 120.300 0.246 0.000 2.689 198 Y HA 0.726 5.276 4.550 -0.000 0.000 0.333 198 Y C -0.062 175.964 175.900 0.210 0.000 1.208 198 Y CA -2.123 56.123 58.100 0.243 0.000 1.055 198 Y CB 0.510 39.156 38.460 0.310 0.000 1.304 198 Y HN 0.091 nan 8.280 nan 0.000 0.455 199 A N 1.670 124.658 122.820 0.280 0.000 2.462 199 A HA 0.435 4.755 4.320 -0.000 0.000 0.243 199 A C -1.971 175.689 177.584 0.126 0.000 1.076 199 A CA -1.103 51.024 52.037 0.150 0.000 0.773 199 A CB -0.207 18.847 19.000 0.089 0.000 1.010 199 A HN 0.677 nan 8.150 nan 0.000 0.493 200 P HA -0.138 nan 4.420 nan 0.000 0.215 200 P C 0.839 177.970 177.300 -0.282 0.000 1.153 200 P CA 1.385 64.323 63.100 -0.271 0.000 0.853 200 P CB 0.159 31.536 31.700 -0.538 0.000 0.788 201 E N -0.746 119.338 120.200 -0.193 0.000 2.209 201 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 201 E C 2.098 178.601 176.600 -0.162 0.000 0.993 201 E CA 0.921 57.217 56.400 -0.174 0.000 0.819 201 E CB -0.648 28.976 29.700 -0.127 0.000 0.745 201 E HN 0.192 nan 8.360 nan 0.000 0.477 202 R N 0.131 120.547 120.500 -0.140 0.000 2.115 202 R HA -0.051 4.289 4.340 -0.000 0.000 0.226 202 R C 1.839 177.995 176.300 -0.240 0.000 1.100 202 R CA 0.764 56.707 56.100 -0.261 0.000 0.980 202 R CB 0.007 30.125 30.300 -0.303 0.000 0.875 202 R HN 0.081 nan 8.270 nan 0.000 0.445 203 V N 1.617 121.496 119.914 -0.058 0.000 2.358 203 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 203 V C 2.240 178.275 176.094 -0.099 0.000 1.047 203 V CA 2.084 64.319 62.300 -0.108 0.000 1.035 203 V CB -0.794 30.850 31.823 -0.299 0.000 0.658 203 V HN 0.538 nan 8.190 nan 0.000 0.452 204 N N -0.006 118.605 118.700 -0.149 0.000 2.166 204 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 204 N C 1.933 177.445 175.510 0.003 0.000 1.019 204 N CA 1.698 54.691 53.050 -0.097 0.000 0.856 204 N CB 0.061 38.456 38.487 -0.152 0.000 0.993 204 N HN 0.454 nan 8.380 nan 0.000 0.426 205 S N 0.121 115.817 115.700 -0.007 0.000 2.356 205 S HA -0.096 4.374 4.470 -0.000 0.000 0.223 205 S C 1.505 176.262 174.600 0.263 0.000 1.032 205 S CA 0.713 58.953 58.200 0.066 0.000 1.005 205 S CB -0.336 62.846 63.200 -0.030 0.000 0.867 205 S HN 0.490 nan 8.310 nan 0.000 0.449 206 W N 1.561 123.007 121.300 0.243 0.000 2.358 206 W HA 0.023 4.683 4.660 -0.000 0.000 0.303 206 W C 2.288 178.908 176.519 0.169 0.000 1.208 206 W CA 0.740 58.208 57.345 0.205 0.000 1.274 206 W CB -0.865 28.730 29.460 0.225 0.000 1.138 206 W HN 0.309 nan 8.180 nan 0.000 0.515 207 M N -0.273 119.532 119.600 0.342 0.000 2.117 207 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 207 M C 1.851 178.282 176.300 0.219 0.000 1.065 207 M CA 1.722 57.178 55.300 0.260 0.000 1.114 207 M CB -1.989 30.728 32.600 0.195 0.000 1.361 207 M HN -0.131 nan 8.290 nan 0.000 0.408 208 T N 0.942 115.601 114.554 0.175 0.000 2.684 208 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 208 T C 1.344 176.145 174.700 0.169 0.000 1.036 208 T CA 1.692 63.876 62.100 0.139 0.000 1.148 208 T CB -0.289 68.633 68.868 0.091 0.000 0.863 208 T HN 0.307 nan 8.240 nan 0.000 0.436 209 D N 0.660 121.195 120.400 0.224 0.000 2.149 209 D HA 0.039 4.678 4.640 -0.000 0.000 0.201 209 D C 2.212 178.644 176.300 0.220 0.000 0.972 209 D CA 0.913 55.049 54.000 0.227 0.000 0.835 209 D CB -0.160 40.816 40.800 0.293 0.000 0.966 209 D HN 0.312 nan 8.370 nan 0.000 0.476 210 S N -0.932 114.924 115.700 0.260 0.000 2.514 210 S HA 0.429 4.899 4.470 -0.000 0.000 0.223 210 S C 0.924 175.689 174.600 0.275 0.000 1.046 210 S CA 0.168 58.526 58.200 0.263 0.000 0.914 210 S CB 1.464 64.855 63.200 0.318 0.000 0.807 210 S HN 0.291 nan 8.310 nan 0.000 0.497 211 A N 1.044 124.030 122.820 0.277 0.000 3.306 211 A HA 0.387 4.707 4.320 -0.000 0.000 0.236 211 A C 0.146 177.868 177.584 0.231 0.000 1.182 211 A CA -0.415 51.788 52.037 0.276 0.000 1.024 211 A CB -0.188 19.070 19.000 0.429 0.000 1.384 211 A HN 0.067 nan 8.150 nan 0.000 0.751 212 D N 0.818 121.325 120.400 0.179 0.000 2.123 212 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 212 D C 1.195 177.574 176.300 0.130 0.000 0.992 212 D CA 1.880 55.964 54.000 0.141 0.000 0.833 212 D CB 0.253 41.119 40.800 0.110 0.000 0.954 212 D HN 0.495 nan 8.370 nan 0.000 0.455 213 N N -0.080 118.702 118.700 0.136 0.000 2.268 213 N HA 0.070 4.810 4.740 -0.000 0.000 0.204 213 N C -0.210 175.429 175.510 0.215 0.000 1.124 213 N CA 0.017 53.147 53.050 0.133 0.000 0.838 213 N CB 0.706 39.250 38.487 0.095 0.000 0.994 213 N HN 0.017 nan 8.380 nan 0.000 0.489 214 S N 0.251 116.089 115.700 0.231 0.000 2.681 214 S HA 0.307 4.777 4.470 -0.000 0.000 0.270 214 S C -0.175 174.609 174.600 0.307 0.000 1.209 214 S CA -0.573 57.790 58.200 0.271 0.000 0.988 214 S CB 1.020 64.334 63.200 0.189 0.000 1.006 214 S HN 0.210 nan 8.310 nan 0.000 0.558 215 F N 1.541 121.574 119.950 0.138 0.000 2.375 215 F HA 0.541 5.068 4.527 -0.000 0.000 0.333 215 F C 0.063 175.925 175.800 0.104 0.000 1.104 215 F CA -0.602 57.467 58.000 0.116 0.000 1.149 215 F CB 0.385 39.389 39.000 0.006 0.000 1.190 215 F HN 0.693 nan 8.300 nan 0.000 0.533 216 c N 4.749 122.917 118.600 -0.719 0.000 3.173 216 c HA 0.860 5.430 4.570 -0.000 0.000 0.310 216 c C -0.970 172.768 174.090 -0.588 0.000 1.306 216 c CA -1.219 54.935 56.329 -0.292 0.000 1.426 216 c CB 0.759 43.348 42.510 0.132 0.000 1.800 216 c HN 0.933 nan 8.230 nan 0.000 0.470 217 V N 1.055 120.840 119.914 -0.214 0.000 2.851 217 V HA 0.921 5.041 4.120 -0.000 0.000 0.307 217 V C -0.059 175.957 176.094 -0.131 0.000 1.129 217 V CA 0.708 62.815 62.300 -0.321 0.000 0.932 217 V CB 2.017 33.515 31.823 -0.541 0.000 1.024 217 V HN 1.702 nan 8.190 nan 0.000 0.426 218 G N 3.313 112.017 108.800 -0.160 0.000 2.452 218 G HA2 0.571 4.531 3.960 -0.000 0.000 0.324 218 G HA3 0.571 4.531 3.960 -0.000 0.000 0.324 218 G C -1.043 173.702 174.900 -0.258 0.000 1.214 218 G CA -0.442 44.504 45.100 -0.256 0.000 0.947 218 G HN 0.817 nan 8.290 nan 0.000 0.478 219 E N 1.870 122.066 120.200 -0.007 0.000 2.014 219 E HA 0.266 4.616 4.350 -0.000 0.000 0.275 219 E C -1.267 175.279 176.600 -0.091 0.000 0.997 219 E CA -0.646 55.891 56.400 0.229 0.000 0.804 219 E CB 1.109 31.003 29.700 0.324 0.000 1.090 219 E HN 0.246 nan 8.360 nan 0.000 0.401 220 L N 7.338 128.479 121.223 -0.137 0.000 2.324 220 L HA 0.357 4.696 4.340 -0.000 0.000 0.274 220 L C -1.766 175.031 176.870 -0.121 0.000 1.012 220 L CA -0.534 54.159 54.840 -0.245 0.000 0.859 220 L CB 0.727 42.558 42.059 -0.380 0.000 1.224 220 L HN 0.516 nan 8.230 nan 0.000 0.429 221 W N 7.328 128.340 121.300 -0.479 0.000 2.394 221 W HA 0.546 5.206 4.660 -0.000 0.000 0.312 221 W C -1.080 175.202 176.519 -0.395 0.000 0.981 221 W CA -1.174 55.790 57.345 -0.635 0.000 1.519 221 W CB 0.632 29.580 29.460 -0.854 0.000 1.304 221 W HN 0.631 nan 8.180 nan 0.000 0.412 222 K N 3.797 124.185 120.400 -0.021 0.000 2.635 222 K HA 0.450 4.769 4.320 -0.000 0.000 0.266 222 K C 0.081 176.404 176.600 -0.463 0.000 1.033 222 K CA -0.430 55.683 56.287 -0.289 0.000 0.919 222 K CB 0.695 32.961 32.500 -0.390 0.000 1.289 222 K HN 0.468 nan 8.250 nan 0.000 0.463 223 G N 3.445 111.895 108.800 -0.584 0.000 2.572 223 G HA2 0.228 4.188 3.960 -0.000 0.000 0.261 223 G HA3 0.228 4.188 3.960 -0.000 0.000 0.261 223 G C -1.898 172.738 174.900 -0.439 0.000 1.197 223 G CA -1.363 43.180 45.100 -0.928 0.000 0.870 223 G HN 0.403 nan 8.290 nan 0.000 0.548 224 P HA -0.152 nan 4.420 nan 0.000 0.215 224 P C 2.246 179.510 177.300 -0.061 0.000 1.153 224 P CA 2.047 65.053 63.100 -0.158 0.000 0.853 224 P CB 0.123 31.712 31.700 -0.185 0.000 0.788 225 S N -0.834 114.804 115.700 -0.103 0.000 2.507 225 S HA -0.123 4.347 4.470 -0.000 0.000 0.235 225 S C 1.634 176.145 174.600 -0.148 0.000 0.988 225 S CA 0.946 59.091 58.200 -0.092 0.000 0.944 225 S CB -1.002 62.165 63.200 -0.056 0.000 0.762 225 S HN 0.239 nan 8.310 nan 0.000 0.526 226 E N -0.522 119.543 120.200 -0.225 0.000 2.474 226 E HA 0.148 4.498 4.350 -0.000 0.000 0.194 226 E C -0.661 175.659 176.600 -0.467 0.000 1.041 226 E CA -0.040 56.145 56.400 -0.358 0.000 0.874 226 E CB 0.155 29.566 29.700 -0.482 0.000 0.914 226 E HN 0.654 nan 8.360 nan 0.000 0.498 227 Y N 0.884 121.001 120.300 -0.305 0.000 2.320 227 Y HA 0.217 4.767 4.550 -0.000 0.000 0.324 227 Y C -2.003 173.643 175.900 -0.424 0.000 1.190 227 Y CA -3.035 54.843 58.100 -0.370 0.000 1.215 227 Y CB 0.276 38.486 38.460 -0.417 0.000 1.221 227 Y HN -0.100 nan 8.280 nan 0.000 0.486 228 P HA -0.021 nan 4.420 nan 0.000 0.266 228 P C -0.144 176.766 177.300 -0.651 0.000 1.193 228 P CA 0.367 63.014 63.100 -0.755 0.000 0.770 228 P CB 0.671 31.412 31.700 -1.598 0.000 0.836 229 N N 1.118 119.545 118.700 -0.456 0.000 2.364 229 N HA -0.131 4.609 4.740 -0.000 0.000 0.183 229 N C 1.108 176.566 175.510 -0.087 0.000 1.022 229 N CA 0.909 53.839 53.050 -0.200 0.000 0.883 229 N CB -0.199 38.238 38.487 -0.083 0.000 0.965 229 N HN 0.653 nan 8.380 nan 0.000 0.438 230 W N -0.597 120.701 121.300 -0.004 0.000 3.077 230 W HA 0.288 4.948 4.660 -0.000 0.000 0.266 230 W C -0.009 176.522 176.519 0.020 0.000 1.300 230 W CA -0.507 56.843 57.345 0.008 0.000 1.586 230 W CB -0.423 29.037 29.460 -0.001 0.000 1.103 230 W HN -0.105 nan 8.180 nan 0.000 0.652 231 D N 2.458 122.795 120.400 -0.105 0.000 2.350 231 D HA -0.082 4.558 4.640 -0.000 0.000 0.249 231 D C 1.654 177.914 176.300 -0.067 0.000 1.119 231 D CA -0.322 53.636 54.000 -0.071 0.000 0.886 231 D CB 0.772 41.329 40.800 -0.405 0.000 1.195 231 D HN 0.243 nan 8.370 nan 0.000 0.437 232 W N 4.784 126.081 121.300 -0.006 0.000 2.364 232 W HA -0.137 4.523 4.660 -0.000 0.000 0.281 232 W C 1.159 177.608 176.519 -0.117 0.000 1.219 232 W CA -0.012 57.313 57.345 -0.034 0.000 1.220 232 W CB -0.589 28.863 29.460 -0.013 0.000 1.127 232 W HN 0.400 nan 8.180 nan 0.000 0.556 233 R N 0.969 120.851 120.500 -1.031 0.000 2.189 233 R HA -0.118 4.221 4.340 -0.000 0.000 0.223 233 R C 2.224 178.167 176.300 -0.594 0.000 1.092 233 R CA 1.205 56.579 56.100 -1.209 0.000 0.989 233 R CB -0.681 28.392 30.300 -2.046 0.000 0.876 233 R HN 0.200 nan 8.270 nan 0.000 0.457 234 N N 0.477 118.966 118.700 -0.351 0.000 2.364 234 N HA -0.129 4.610 4.740 -0.000 0.000 0.183 234 N C 0.745 176.198 175.510 -0.096 0.000 1.022 234 N CA 1.734 54.687 53.050 -0.161 0.000 0.883 234 N CB 0.252 38.654 38.487 -0.142 0.000 0.965 234 N HN 0.284 nan 8.380 nan 0.000 0.438 235 T N -3.474 111.042 114.554 -0.065 0.000 3.040 235 T HA 0.530 4.880 4.350 -0.000 0.000 0.266 235 T C 0.570 175.303 174.700 0.054 0.000 1.005 235 T CA -0.309 61.799 62.100 0.013 0.000 0.906 235 T CB 0.465 69.363 68.868 0.049 0.000 1.082 235 T HN 0.225 nan 8.240 nan 0.000 0.531 236 A N 2.176 125.012 122.820 0.026 0.000 2.280 236 A HA 0.722 5.042 4.320 -0.000 0.000 0.268 236 A C 0.788 178.426 177.584 0.090 0.000 1.111 236 A CA -0.273 51.839 52.037 0.125 0.000 0.814 236 A CB 0.222 19.281 19.000 0.098 0.000 1.093 236 A HN 0.700 nan 8.150 nan 0.000 0.498 237 S N -1.750 114.057 115.700 0.179 0.000 2.693 237 S HA 0.290 4.760 4.470 -0.000 0.000 0.276 237 S C 0.328 175.085 174.600 0.262 0.000 1.192 237 S CA -0.342 58.001 58.200 0.238 0.000 0.994 237 S CB 0.250 63.608 63.200 0.263 0.000 1.012 237 S HN 0.672 nan 8.310 nan 0.000 0.550 238 W N 0.784 122.187 121.300 0.171 0.000 2.363 238 W HA -0.017 4.643 4.660 -0.000 0.000 0.296 238 W C 2.767 179.424 176.519 0.230 0.000 1.212 238 W CA 1.038 58.501 57.345 0.197 0.000 1.260 238 W CB -0.721 28.872 29.460 0.222 0.000 1.131 238 W HN 0.774 nan 8.180 nan 0.000 0.530 239 Q N -0.015 120.076 119.800 0.486 0.000 2.077 239 Q HA -0.294 4.046 4.340 -0.000 0.000 0.206 239 Q C 2.131 178.411 176.000 0.468 0.000 0.989 239 Q CA 1.953 58.039 55.803 0.472 0.000 0.853 239 Q CB -0.599 28.448 28.738 0.517 0.000 0.907 239 Q HN 0.481 nan 8.270 nan 0.000 0.418 240 Q N 0.183 120.273 119.800 0.483 0.000 2.050 240 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 240 Q C 2.162 178.368 176.000 0.344 0.000 0.980 240 Q CA 1.219 57.317 55.803 0.491 0.000 0.840 240 Q CB -0.151 28.916 28.738 0.547 0.000 0.898 240 Q HN 0.425 nan 8.270 nan 0.000 0.424 241 I N 0.976 121.659 120.570 0.188 0.000 2.179 241 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 241 I C 2.467 178.667 176.117 0.138 0.000 1.088 241 I CA 1.234 62.541 61.300 0.011 0.000 1.357 241 I CB -0.505 37.398 38.000 -0.162 0.000 1.051 241 I HN 0.306 nan 8.210 nan 0.000 0.409 242 I N -0.606 120.089 120.570 0.208 0.000 2.353 242 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 242 I C 2.557 178.799 176.117 0.208 0.000 1.119 242 I CA 1.415 62.860 61.300 0.242 0.000 1.417 242 I CB -0.483 37.697 38.000 0.298 0.000 1.078 242 I HN 0.043 nan 8.210 nan 0.000 0.421 243 K N 1.960 122.416 120.400 0.093 0.000 2.032 243 K HA -0.288 4.032 4.320 -0.000 0.000 0.209 243 K C 1.729 178.269 176.600 -0.100 0.000 1.048 243 K CA 2.398 58.590 56.287 -0.159 0.000 0.927 243 K CB -0.697 31.411 32.500 -0.653 0.000 0.712 243 K HN 0.559 nan 8.250 nan 0.000 0.441 244 D N -1.130 119.294 120.400 0.039 0.000 2.123 244 D HA -0.200 4.440 4.640 -0.000 0.000 0.196 244 D C 1.762 178.115 176.300 0.089 0.000 0.992 244 D CA 1.568 55.628 54.000 0.100 0.000 0.833 244 D CB -0.307 40.676 40.800 0.304 0.000 0.954 244 D HN 0.449 nan 8.370 nan 0.000 0.455 245 W N 0.640 121.938 121.300 -0.003 0.000 2.355 245 W HA -0.167 4.493 4.660 -0.000 0.000 0.309 245 W C 2.738 179.231 176.519 -0.043 0.000 1.206 245 W CA 2.063 59.400 57.345 -0.015 0.000 1.284 245 W CB -0.816 28.643 29.460 -0.002 0.000 1.145 245 W HN -0.053 nan 8.180 nan 0.000 0.502 246 S N 0.281 116.102 115.700 0.202 0.000 2.374 246 S HA -0.257 4.212 4.470 -0.000 0.000 0.227 246 S C 1.556 176.028 174.600 -0.214 0.000 1.037 246 S CA 2.103 60.312 58.200 0.015 0.000 1.024 246 S CB -0.733 62.515 63.200 0.081 0.000 0.861 246 S HN 0.289 nan 8.310 nan 0.000 0.456 247 D N 0.752 121.041 120.400 -0.186 0.000 2.123 247 D HA -0.076 4.564 4.640 -0.000 0.000 0.196 247 D C 2.311 178.473 176.300 -0.231 0.000 0.992 247 D CA 1.089 54.973 54.000 -0.194 0.000 0.833 247 D CB -0.243 40.463 40.800 -0.157 0.000 0.954 247 D HN 0.505 nan 8.370 nan 0.000 0.455 248 R N 0.292 120.614 120.500 -0.297 0.000 2.093 248 R HA 0.163 4.502 4.340 -0.000 0.000 0.224 248 R C 2.091 178.123 176.300 -0.447 0.000 1.101 248 R CA 0.963 56.866 56.100 -0.329 0.000 0.979 248 R CB -0.069 30.054 30.300 -0.296 0.000 0.877 248 R HN 0.066 nan 8.270 nan 0.000 0.441 249 A N 0.919 123.298 122.820 -0.734 0.000 2.081 249 A HA 0.015 4.335 4.320 -0.000 0.000 0.214 249 A C 0.520 177.835 177.584 -0.448 0.000 1.158 249 A CA 0.287 51.864 52.037 -0.767 0.000 0.724 249 A CB 0.280 18.342 19.000 -1.564 0.000 0.826 249 A HN 0.071 nan 8.150 nan 0.000 0.463 250 K N -1.894 118.282 120.400 -0.375 0.000 3.291 250 K HA -0.143 4.177 4.320 -0.000 0.000 0.290 250 K C -0.734 175.758 176.600 -0.179 0.000 1.235 250 K CA 0.813 56.964 56.287 -0.226 0.000 0.848 250 K CB -2.985 29.420 32.500 -0.159 0.000 1.295 250 K HN 0.529 nan 8.250 nan 0.000 0.497 251 c N 0.003 118.492 118.600 -0.185 0.000 2.634 251 c HA 0.502 5.072 4.570 -0.000 0.000 0.313 251 c C -2.002 172.108 174.090 0.033 0.000 1.198 251 c CA -1.625 54.664 56.329 -0.066 0.000 1.605 251 c CB 1.804 44.354 42.510 0.066 0.000 2.196 251 c HN 0.116 nan 8.230 nan 0.000 0.486 252 P HA 0.171 nan 4.420 nan 0.000 0.270 252 P C -0.896 176.445 177.300 0.068 0.000 1.221 252 P CA 0.112 63.218 63.100 0.010 0.000 0.788 252 P CB 0.454 32.127 31.700 -0.044 0.000 0.904 253 V N 2.501 122.465 119.914 0.082 0.000 2.789 253 V HA 0.434 4.554 4.120 -0.000 0.000 0.311 253 V C -0.983 175.149 176.094 0.062 0.000 1.073 253 V CA -0.956 61.382 62.300 0.062 0.000 0.921 253 V CB 1.011 32.970 31.823 0.227 0.000 1.009 253 V HN 0.212 nan 8.190 nan 0.000 0.426 254 F N 3.607 123.648 119.950 0.152 0.000 2.578 254 F HA 0.182 4.709 4.527 -0.000 0.000 0.376 254 F C 1.042 177.014 175.800 0.287 0.000 1.085 254 F CA 0.209 58.325 58.000 0.193 0.000 1.260 254 F CB 0.236 39.303 39.000 0.112 0.000 1.095 254 F HN 0.518 nan 8.300 nan 0.000 0.573 255 D N 3.974 124.642 120.400 0.446 0.000 2.498 255 D HA 0.016 4.656 4.640 -0.000 0.000 0.229 255 D C 0.729 177.097 176.300 0.113 0.000 1.188 255 D CA 0.236 54.394 54.000 0.264 0.000 1.028 255 D CB -0.467 40.433 40.800 0.166 0.000 1.087 255 D HN 0.368 nan 8.370 nan 0.000 0.510 256 F N 1.255 121.374 119.950 0.282 0.000 2.661 256 F HA 0.057 4.584 4.527 -0.000 0.000 0.298 256 F C 2.312 178.099 175.800 -0.022 0.000 1.137 256 F CA 0.397 58.500 58.000 0.171 0.000 1.454 256 F CB 0.215 39.423 39.000 0.347 0.000 1.103 256 F HN 0.436 nan 8.300 nan 0.000 0.577 257 A N -0.322 122.633 122.820 0.226 0.000 1.930 257 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 257 A C 2.020 179.536 177.584 -0.113 0.000 1.176 257 A CA 1.149 53.254 52.037 0.114 0.000 0.632 257 A CB -0.751 18.431 19.000 0.303 0.000 0.819 257 A HN 0.331 nan 8.150 nan 0.000 0.445 258 L N -0.280 120.853 121.223 -0.149 0.000 2.044 258 L HA -0.022 4.317 4.340 -0.000 0.000 0.205 258 L C 2.203 178.725 176.870 -0.579 0.000 1.075 258 L CA 2.600 57.263 54.840 -0.295 0.000 0.747 258 L CB -0.553 41.370 42.059 -0.226 0.000 0.903 258 L HN 0.264 nan 8.230 nan 0.000 0.435 259 K N 0.139 120.101 120.400 -0.729 0.000 2.044 259 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 259 K C 2.210 178.230 176.600 -0.966 0.000 1.049 259 K CA 1.860 57.556 56.287 -0.986 0.000 0.927 259 K CB -0.553 31.267 32.500 -1.133 0.000 0.713 259 K HN 0.453 nan 8.250 nan 0.000 0.443 260 E N 0.309 120.046 120.200 -0.771 0.000 2.077 260 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 260 E C 1.889 178.213 176.600 -0.461 0.000 0.989 260 E CA 1.094 57.090 56.400 -0.673 0.000 0.800 260 E CB 0.041 29.217 29.700 -0.872 0.000 0.746 260 E HN 0.188 nan 8.360 nan 0.000 0.452 261 R N -0.189 120.088 120.500 -0.373 0.000 2.092 261 R HA -0.009 4.331 4.340 -0.000 0.000 0.231 261 R C 2.482 178.671 176.300 -0.185 0.000 1.119 261 R CA 0.944 56.935 56.100 -0.183 0.000 0.970 261 R CB -0.630 29.633 30.300 -0.063 0.000 0.864 261 R HN 0.333 nan 8.270 nan 0.000 0.440 262 M N 0.528 119.821 119.600 -0.513 0.000 2.213 262 M HA -0.175 4.305 4.480 -0.000 0.000 0.263 262 M C 2.033 178.148 176.300 -0.309 0.000 1.062 262 M CA 1.558 56.514 55.300 -0.575 0.000 1.105 262 M CB -0.048 31.969 32.600 -0.971 0.000 1.385 262 M HN -0.001 nan 8.290 nan 0.000 0.417 263 Q N -0.241 119.280 119.800 -0.466 0.000 2.134 263 Q HA 0.018 4.358 4.340 -0.000 0.000 0.195 263 Q C 1.198 177.123 176.000 -0.126 0.000 0.958 263 Q CA 1.380 56.941 55.803 -0.403 0.000 0.840 263 Q CB -0.346 27.860 28.738 -0.888 0.000 0.918 263 Q HN 0.655 nan 8.270 nan 0.000 0.467 264 N N -0.292 118.360 118.700 -0.080 0.000 2.368 264 N HA 0.121 4.861 4.740 -0.000 0.000 0.178 264 N C 0.715 176.243 175.510 0.029 0.000 1.076 264 N CA 0.287 53.354 53.050 0.028 0.000 0.889 264 N CB 0.624 39.158 38.487 0.078 0.000 1.040 264 N HN 0.050 nan 8.380 nan 0.000 0.463 265 G N 0.180 108.998 108.800 0.031 0.000 2.613 265 G HA2 0.438 4.398 3.960 -0.000 0.000 0.303 265 G HA3 0.438 4.398 3.960 -0.000 0.000 0.303 265 G C -0.129 174.810 174.900 0.065 0.000 1.312 265 G CA -0.492 44.641 45.100 0.056 0.000 1.036 265 G HN 0.158 nan 8.290 nan 0.000 0.513 266 S N -1.276 114.427 115.700 0.006 0.000 2.686 266 S HA 0.281 4.750 4.470 -0.000 0.000 0.270 266 S C 1.517 175.951 174.600 -0.277 0.000 1.194 266 S CA -0.548 57.598 58.200 -0.090 0.000 0.990 266 S CB 1.277 64.415 63.200 -0.104 0.000 1.029 266 S HN 0.515 nan 8.310 nan 0.000 0.560 267 I N 0.493 120.716 120.570 -0.579 0.000 2.361 267 I HA -0.103 4.067 4.170 -0.000 0.000 0.251 267 I C 2.478 178.021 176.117 -0.956 0.000 1.133 267 I CA 1.386 61.853 61.300 -1.387 0.000 1.413 267 I CB -0.678 36.592 38.000 -1.217 0.000 1.073 267 I HN 0.856 nan 8.210 nan 0.000 0.424 268 A N -0.084 122.453 122.820 -0.472 0.000 2.019 268 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 268 A C 1.784 179.207 177.584 -0.268 0.000 1.164 268 A CA 1.900 53.758 52.037 -0.299 0.000 0.644 268 A CB -0.541 18.360 19.000 -0.165 0.000 0.805 268 A HN 0.430 nan 8.150 nan 0.000 0.449 269 D N -1.386 118.911 120.400 -0.171 0.000 2.348 269 D HA -0.096 4.544 4.640 -0.000 0.000 0.216 269 D C 1.113 177.461 176.300 0.080 0.000 0.970 269 D CA 0.383 54.407 54.000 0.039 0.000 0.889 269 D CB -0.269 40.603 40.800 0.120 0.000 0.912 269 D HN 0.672 nan 8.370 nan 0.000 0.524 270 W N 1.997 123.097 121.300 -0.333 0.000 2.468 270 W HA -0.074 4.586 4.660 -0.000 0.000 0.262 270 W C 1.936 178.156 176.519 -0.499 0.000 1.241 270 W CA 0.326 57.412 57.345 -0.431 0.000 1.232 270 W CB -0.615 28.470 29.460 -0.626 0.000 1.124 270 W HN 0.213 nan 8.180 nan 0.000 0.597 271 K N -0.298 119.775 120.400 -0.545 0.000 2.515 271 K HA -0.143 4.177 4.320 -0.000 0.000 0.196 271 K C 0.521 176.689 176.600 -0.720 0.000 1.038 271 K CA 1.462 57.136 56.287 -1.022 0.000 0.967 271 K CB -0.758 30.626 32.500 -1.861 0.000 0.780 271 K HN 0.205 nan 8.250 nan 0.000 0.483 272 H N 0.376 119.358 119.070 -0.146 0.000 2.517 272 H HA 0.235 4.790 4.556 -0.000 0.000 0.282 272 H C 0.835 176.180 175.328 0.028 0.000 1.023 272 H CA -0.159 55.864 56.048 -0.042 0.000 1.169 272 H CB 0.665 30.413 29.762 -0.023 0.000 1.454 272 H HN 0.355 nan 8.280 nan 0.000 0.556 273 G N -0.015 108.834 108.800 0.083 0.000 2.580 273 G HA2 0.148 4.108 3.960 -0.000 0.000 0.278 273 G HA3 0.148 4.108 3.960 -0.000 0.000 0.278 273 G C 0.873 175.889 174.900 0.195 0.000 1.212 273 G CA -0.528 44.639 45.100 0.111 0.000 0.939 273 G HN 0.278 nan 8.290 nan 0.000 0.513 274 L N 0.660 122.022 121.223 0.232 0.000 2.083 274 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 274 L C 2.581 179.618 176.870 0.279 0.000 1.083 274 L CA 2.207 57.227 54.840 0.300 0.000 0.752 274 L CB -0.520 41.721 42.059 0.303 0.000 0.899 274 L HN 0.735 nan 8.230 nan 0.000 0.433 275 N N -0.680 118.160 118.700 0.234 0.000 2.520 275 N HA -0.082 4.658 4.740 -0.000 0.000 0.185 275 N C 1.529 177.194 175.510 0.259 0.000 1.068 275 N CA 1.220 54.401 53.050 0.218 0.000 0.911 275 N CB -0.579 38.003 38.487 0.158 0.000 0.961 275 N HN 0.414 nan 8.380 nan 0.000 0.446 276 G N -0.219 108.762 108.800 0.302 0.000 2.986 276 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.213 276 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.213 276 G C 0.366 175.450 174.900 0.306 0.000 1.156 276 G CA -0.535 44.802 45.100 0.395 0.000 0.763 276 G HN 0.420 nan 8.290 nan 0.000 0.547 277 N N 1.397 120.240 118.700 0.238 0.000 2.411 277 N HA 0.099 4.839 4.740 -0.000 0.000 0.261 277 N C -0.930 174.667 175.510 0.144 0.000 1.248 277 N CA -0.914 52.238 53.050 0.170 0.000 0.885 277 N CB 1.647 40.275 38.487 0.234 0.000 1.062 277 N HN -0.081 nan 8.380 nan 0.000 0.471 278 P HA -0.108 nan 4.420 nan 0.000 0.222 278 P C -0.352 176.980 177.300 0.053 0.000 1.147 278 P CA 0.959 64.095 63.100 0.060 0.000 0.790 278 P CB 0.090 31.806 31.700 0.028 0.000 0.780 279 D N 0.714 121.135 120.400 0.034 0.000 2.316 279 D HA 0.064 4.703 4.640 -0.000 0.000 0.245 279 D C -1.311 175.113 176.300 0.207 0.000 1.171 279 D CA -2.496 51.558 54.000 0.090 0.000 0.856 279 D CB 1.152 41.958 40.800 0.010 0.000 1.090 279 D HN -0.018 nan 8.370 nan 0.000 0.476 280 P HA -0.157 nan 4.420 nan 0.000 0.218 280 P C 1.104 178.534 177.300 0.216 0.000 1.148 280 P CA 0.755 63.962 63.100 0.178 0.000 0.822 280 P CB 0.366 32.147 31.700 0.134 0.000 0.784 281 R N -1.588 119.056 120.500 0.240 0.000 2.189 281 R HA -0.100 4.240 4.340 -0.000 0.000 0.223 281 R C 2.089 178.508 176.300 0.199 0.000 1.092 281 R CA 1.023 57.241 56.100 0.198 0.000 0.989 281 R CB -1.040 29.370 30.300 0.183 0.000 0.876 281 R HN 0.378 nan 8.270 nan 0.000 0.457 282 W N 1.184 122.534 121.300 0.083 0.000 2.601 282 W HA 0.055 4.715 4.660 -0.000 0.000 0.292 282 W C 2.461 179.055 176.519 0.125 0.000 1.153 282 W CA 0.659 58.066 57.345 0.104 0.000 1.448 282 W CB -0.522 29.003 29.460 0.108 0.000 1.113 282 W HN 0.088 nan 8.180 nan 0.000 0.548 283 R N 1.580 122.302 120.500 0.369 0.000 2.115 283 R HA -0.130 4.210 4.340 -0.000 0.000 0.230 283 R C 1.478 177.916 176.300 0.230 0.000 1.111 283 R CA 1.872 58.136 56.100 0.273 0.000 0.976 283 R CB -1.218 29.224 30.300 0.238 0.000 0.870 283 R HN 0.382 nan 8.270 nan 0.000 0.445 284 E N 1.773 122.112 120.200 0.231 0.000 2.472 284 E HA -0.083 4.267 4.350 -0.000 0.000 0.200 284 E C 1.514 178.288 176.600 0.291 0.000 1.046 284 E CA 1.117 57.683 56.400 0.277 0.000 0.871 284 E CB 0.198 30.104 29.700 0.342 0.000 0.806 284 E HN 0.432 nan 8.360 nan 0.000 0.533 285 V N -2.468 117.564 119.914 0.196 0.000 3.578 285 V HA 0.495 4.614 4.120 -0.000 0.000 0.290 285 V C 0.793 176.988 176.094 0.168 0.000 1.376 285 V CA -0.163 62.230 62.300 0.154 0.000 1.083 285 V CB 0.080 31.934 31.823 0.052 0.000 0.911 285 V HN 0.284 nan 8.190 nan 0.000 0.433 286 A N 0.604 123.540 122.820 0.193 0.000 2.331 286 A HA 0.702 5.022 4.320 -0.000 0.000 0.283 286 A C -0.214 177.489 177.584 0.198 0.000 1.142 286 A CA -0.245 51.910 52.037 0.196 0.000 0.812 286 A CB 0.972 20.093 19.000 0.202 0.000 1.074 286 A HN 0.577 nan 8.150 nan 0.000 0.497 287 V N 3.796 123.833 119.914 0.205 0.000 2.293 287 V HA 0.330 4.450 4.120 -0.000 0.000 0.275 287 V C 0.647 176.956 176.094 0.358 0.000 1.021 287 V CA -0.195 62.248 62.300 0.237 0.000 0.815 287 V CB 0.775 32.662 31.823 0.107 0.000 1.025 287 V HN 1.056 nan 8.190 nan 0.000 0.448 288 T N 2.508 117.220 114.554 0.264 0.000 2.904 288 T HA 0.786 5.136 4.350 -0.000 0.000 0.290 288 T C -0.579 174.279 174.700 0.264 0.000 1.018 288 T CA -0.337 61.871 62.100 0.180 0.000 1.075 288 T CB 1.301 70.187 68.868 0.030 0.000 0.986 288 T HN 0.702 nan 8.240 nan 0.000 0.523 289 F N -0.112 119.770 119.950 -0.115 0.000 2.713 289 F HA 0.640 5.167 4.527 -0.000 0.000 0.311 289 F C 0.323 175.912 175.800 -0.351 0.000 1.141 289 F CA -1.067 56.840 58.000 -0.156 0.000 0.939 289 F CB 1.033 39.972 39.000 -0.103 0.000 1.325 289 F HN 0.427 nan 8.300 nan 0.000 0.453 290 V N -0.829 118.843 119.914 -0.405 0.000 2.581 290 V HA 0.413 4.532 4.120 -0.000 0.000 0.240 290 V C -0.391 175.508 176.094 -0.325 0.000 1.054 290 V CA 1.534 63.474 62.300 -0.600 0.000 1.076 290 V CB 0.277 31.572 31.823 -0.881 0.000 0.748 290 V HN 0.828 nan 8.190 nan 0.000 0.474 291 D N -0.442 119.972 120.400 0.024 0.000 2.622 291 D HA 0.364 5.004 4.640 -0.000 0.000 0.255 291 D C -1.123 175.059 176.300 -0.197 0.000 1.246 291 D CA -0.092 53.917 54.000 0.015 0.000 0.795 291 D CB 2.012 42.831 40.800 0.032 0.000 1.369 291 D HN 0.687 nan 8.370 nan 0.000 0.425 292 N N -1.162 117.291 118.700 -0.412 0.000 3.283 292 N HA 0.148 4.888 4.740 -0.000 0.000 0.338 292 N C 1.020 176.171 175.510 -0.598 0.000 1.517 292 N CA -0.481 52.215 53.050 -0.590 0.000 0.733 292 N CB 1.130 39.400 38.487 -0.362 0.000 1.797 292 N HN 0.418 nan 8.380 nan 0.000 0.637 293 H N -0.893 118.052 119.070 -0.210 0.000 2.521 293 H HA 0.037 4.593 4.556 -0.000 0.000 0.286 293 H C -0.148 175.197 175.328 0.029 0.000 1.034 293 H CA 1.066 57.192 56.048 0.130 0.000 1.278 293 H CB -0.123 29.864 29.762 0.375 0.000 1.386 293 H HN 0.496 nan 8.280 nan 0.000 0.567 294 D N 0.920 120.996 120.400 -0.541 0.000 2.320 294 D HA -0.079 4.561 4.640 -0.000 0.000 0.228 294 D C 2.360 178.643 176.300 -0.028 0.000 0.978 294 D CA 2.350 56.184 54.000 -0.276 0.000 0.905 294 D CB -0.351 40.452 40.800 0.004 0.000 1.051 294 D HN 0.551 nan 8.370 nan 0.000 0.471 295 T N -1.050 113.518 114.554 0.023 0.000 2.896 295 T HA 0.104 4.454 4.350 -0.000 0.000 0.263 295 T C 1.292 176.016 174.700 0.040 0.000 1.050 295 T CA 0.788 62.977 62.100 0.148 0.000 1.140 295 T CB -0.355 68.603 68.868 0.151 0.000 0.877 295 T HN 0.061 nan 8.240 nan 0.000 0.457 296 G N -0.584 108.184 108.800 -0.054 0.000 2.535 296 G HA2 0.542 4.502 3.960 -0.000 0.000 0.303 296 G HA3 0.542 4.502 3.960 -0.000 0.000 0.303 296 G C -1.004 173.958 174.900 0.104 0.000 1.237 296 G CA -1.016 44.115 45.100 0.052 0.000 0.986 296 G HN 0.337 nan 8.290 nan 0.000 0.494 297 Y N -0.728 119.784 120.300 0.354 0.000 2.281 297 Y HA 0.473 5.023 4.550 -0.000 0.000 0.337 297 Y C 1.021 177.308 175.900 0.644 0.000 1.304 297 Y CA 0.498 58.856 58.100 0.429 0.000 1.465 297 Y CB 1.433 40.032 38.460 0.231 0.000 1.350 297 Y HN 0.374 nan 8.280 nan 0.000 0.575 298 S N 1.089 117.220 115.700 0.718 0.000 2.541 298 S HA 0.405 4.875 4.470 -0.000 0.000 0.271 298 S C -2.866 171.963 174.600 0.381 0.000 1.133 298 S CA -1.381 57.111 58.200 0.486 0.000 0.876 298 S CB 2.022 65.525 63.200 0.505 0.000 1.105 298 S HN 0.250 nan 8.310 nan 0.000 0.470 299 P HA 0.404 nan 4.420 nan 0.000 0.268 299 P C 0.693 178.093 177.300 0.165 0.000 1.208 299 P CA 0.985 64.185 63.100 0.167 0.000 0.777 299 P CB 0.170 31.874 31.700 0.008 0.000 0.875 300 G N 0.793 109.703 108.800 0.183 0.000 2.545 300 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 300 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 300 G C -0.521 174.491 174.900 0.187 0.000 1.314 300 G CA -0.334 44.868 45.100 0.169 0.000 0.906 300 G HN 0.745 nan 8.290 nan 0.000 0.563 301 Q N 0.861 120.759 119.800 0.163 0.000 2.687 301 Q HA 0.099 4.439 4.340 -0.000 0.000 0.341 301 Q C 1.170 177.301 176.000 0.218 0.000 1.074 301 Q CA 1.607 57.504 55.803 0.156 0.000 1.115 301 Q CB -0.755 28.046 28.738 0.105 0.000 0.996 301 Q HN 0.924 nan 8.270 nan 0.000 0.397 302 N N 2.767 121.586 118.700 0.198 0.000 2.815 302 N HA -0.287 4.453 4.740 -0.000 0.000 0.247 302 N C 0.562 176.286 175.510 0.357 0.000 1.030 302 N CA 0.555 53.752 53.050 0.244 0.000 0.881 302 N CB -1.311 37.307 38.487 0.220 0.000 1.134 302 N HN 1.013 nan 8.380 nan 0.000 0.582 303 G N -1.253 107.757 108.800 0.350 0.000 2.143 303 G HA2 0.125 4.085 3.960 -0.000 0.000 0.248 303 G HA3 0.125 4.085 3.960 -0.000 0.000 0.248 303 G C 0.913 176.142 174.900 0.548 0.000 0.991 303 G CA 0.686 46.068 45.100 0.470 0.000 0.689 303 G HN 1.561 nan 8.290 nan 0.000 0.522 304 G N -1.042 108.021 108.800 0.438 0.000 2.512 304 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.240 304 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.240 304 G C 0.625 175.558 174.900 0.055 0.000 1.246 304 G CA 1.016 46.359 45.100 0.406 0.000 0.919 304 G HN 1.008 nan 8.290 nan 0.000 0.577 305 Q N 0.006 119.623 119.800 -0.304 0.000 2.226 305 Q HA 0.151 4.491 4.340 -0.000 0.000 0.199 305 Q C 1.139 176.443 176.000 -1.160 0.000 0.945 305 Q CA 1.048 56.364 55.803 -0.812 0.000 0.861 305 Q CB 0.043 28.146 28.738 -1.059 0.000 0.953 305 Q HN 1.294 nan 8.270 nan 0.000 0.490 306 H N -1.327 117.430 119.070 -0.522 0.000 2.527 306 H HA -0.182 4.374 4.556 -0.000 0.000 0.321 306 H C 0.115 175.272 175.328 -0.286 0.000 1.092 306 H CA 0.770 56.498 56.048 -0.532 0.000 1.118 306 H CB -2.129 26.935 29.762 -1.163 0.000 1.536 306 H HN 0.349 nan 8.280 nan 0.000 0.407 307 H N -1.460 117.580 119.070 -0.050 0.000 2.457 307 H HA -0.037 4.519 4.556 -0.000 0.000 0.294 307 H C 0.374 175.875 175.328 0.290 0.000 1.064 307 H CA 1.674 57.765 56.048 0.071 0.000 1.330 307 H CB 0.185 30.026 29.762 0.132 0.000 1.395 307 H HN 0.722 nan 8.280 nan 0.000 0.541 308 W N 0.633 122.055 121.300 0.204 0.000 1.169 308 W HA 0.536 5.196 4.660 -0.000 0.000 0.318 308 W C -0.947 175.615 176.519 0.071 0.000 0.906 308 W CA -1.511 55.927 57.345 0.156 0.000 1.379 308 W CB -0.302 29.293 29.460 0.226 0.000 1.491 308 W HN -0.039 nan 8.180 nan 0.000 0.459 309 A N 2.012 124.962 122.820 0.215 0.000 2.327 309 A HA 0.614 4.934 4.320 -0.000 0.000 0.283 309 A C -0.756 176.872 177.584 0.073 0.000 1.127 309 A CA -0.539 51.581 52.037 0.138 0.000 0.810 309 A CB 0.867 20.001 19.000 0.223 0.000 1.066 309 A HN 0.444 nan 8.150 nan 0.000 0.492 310 L N 2.270 123.505 121.223 0.019 0.000 2.361 310 L HA 0.252 4.592 4.340 -0.000 0.000 0.278 310 L C 0.893 177.793 176.870 0.050 0.000 1.113 310 L CA 0.097 54.914 54.840 -0.038 0.000 0.849 310 L CB 0.590 42.569 42.059 -0.134 0.000 1.155 310 L HN 0.840 nan 8.230 nan 0.000 0.452 311 Q N 2.050 121.872 119.800 0.037 0.000 2.386 311 Q HA 0.010 4.350 4.340 -0.000 0.000 0.282 311 Q C 0.535 176.553 176.000 0.029 0.000 1.050 311 Q CA 0.303 56.129 55.803 0.038 0.000 0.918 311 Q CB 0.336 29.092 28.738 0.030 0.000 1.266 311 Q HN 0.753 nan 8.270 nan 0.000 0.423 312 D N 2.633 123.041 120.400 0.014 0.000 2.221 312 D HA -0.157 4.483 4.640 -0.000 0.000 0.204 312 D C 1.525 177.852 176.300 0.045 0.000 0.982 312 D CA 1.412 55.434 54.000 0.036 0.000 0.857 312 D CB -0.660 40.147 40.800 0.012 0.000 0.934 312 D HN 0.752 nan 8.370 nan 0.000 0.475 313 G N -0.118 108.697 108.800 0.026 0.000 2.559 313 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.216 313 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.216 313 G C 1.476 176.397 174.900 0.035 0.000 1.126 313 G CA 0.223 45.337 45.100 0.023 0.000 0.778 313 G HN 0.382 nan 8.290 nan 0.000 0.543 314 L N -0.091 121.162 121.223 0.051 0.000 2.858 314 L HA 0.382 4.722 4.340 -0.000 0.000 0.251 314 L C 2.038 178.951 176.870 0.071 0.000 1.149 314 L CA -0.231 54.668 54.840 0.098 0.000 0.955 314 L CB 0.231 42.386 42.059 0.160 0.000 1.289 314 L HN 0.122 nan 8.230 nan 0.000 0.542 315 I N 0.121 120.695 120.570 0.007 0.000 2.142 315 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 315 I C 2.613 178.747 176.117 0.028 0.000 1.078 315 I CA 1.538 62.785 61.300 -0.089 0.000 1.343 315 I CB -0.185 37.654 38.000 -0.267 0.000 1.046 315 I HN 0.285 nan 8.210 nan 0.000 0.405 316 R N 0.361 120.891 120.500 0.050 0.000 2.081 316 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 316 R C 2.361 178.842 176.300 0.302 0.000 1.131 316 R CA 1.373 57.532 56.100 0.098 0.000 0.960 316 R CB -0.361 29.697 30.300 -0.405 0.000 0.856 316 R HN 0.353 nan 8.270 nan 0.000 0.436 317 Q N 0.400 120.329 119.800 0.215 0.000 2.061 317 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 317 Q C 2.129 178.384 176.000 0.424 0.000 0.984 317 Q CA 2.092 58.068 55.803 0.289 0.000 0.846 317 Q CB -0.355 28.506 28.738 0.205 0.000 0.902 317 Q HN 0.387 nan 8.270 nan 0.000 0.421 318 A N -0.574 122.425 122.820 0.298 0.000 1.877 318 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 318 A C 1.783 179.333 177.584 -0.056 0.000 1.186 318 A CA 1.407 53.434 52.037 -0.016 0.000 0.620 318 A CB -0.873 17.911 19.000 -0.360 0.000 0.822 318 A HN 0.423 nan 8.150 nan 0.000 0.443 319 Y N -0.150 120.198 120.300 0.079 0.000 2.242 319 Y HA -0.024 4.526 4.550 -0.000 0.000 0.291 319 Y C 2.888 178.832 175.900 0.073 0.000 1.137 319 Y CA 0.727 58.865 58.100 0.062 0.000 1.181 319 Y CB -0.490 38.027 38.460 0.095 0.000 0.989 319 Y HN 0.334 nan 8.280 nan 0.000 0.527 320 A N -0.787 122.231 122.820 0.330 0.000 1.902 320 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 320 A C 2.039 179.737 177.584 0.189 0.000 1.181 320 A CA 1.704 53.864 52.037 0.205 0.000 0.623 320 A CB -1.292 17.879 19.000 0.286 0.000 0.818 320 A HN 0.536 nan 8.150 nan 0.000 0.443 321 Y N 1.271 121.668 120.300 0.163 0.000 2.070 321 Y HA -0.222 4.328 4.550 -0.000 0.000 0.279 321 Y C 2.222 178.168 175.900 0.076 0.000 1.134 321 Y CA 1.972 60.168 58.100 0.160 0.000 1.113 321 Y CB -0.518 38.114 38.460 0.286 0.000 0.981 321 Y HN 0.418 nan 8.280 nan 0.000 0.487 322 I N -2.147 118.361 120.570 -0.104 0.000 2.361 322 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 322 I C 1.702 177.746 176.117 -0.122 0.000 1.133 322 I CA 1.447 62.634 61.300 -0.188 0.000 1.413 322 I CB -0.590 37.340 38.000 -0.115 0.000 1.073 322 I HN 0.183 nan 8.210 nan 0.000 0.424 323 L N 1.563 122.757 121.223 -0.048 0.000 2.313 323 L HA -0.018 4.322 4.340 -0.000 0.000 0.214 323 L C 2.534 179.357 176.870 -0.079 0.000 1.119 323 L CA 2.136 56.953 54.840 -0.039 0.000 0.809 323 L CB -1.103 40.945 42.059 -0.018 0.000 0.933 323 L HN 0.629 nan 8.230 nan 0.000 0.449 324 T N -5.220 109.272 114.554 -0.104 0.000 3.040 324 T HA 0.170 4.520 4.350 -0.000 0.000 0.250 324 T C 0.824 175.444 174.700 -0.133 0.000 1.058 324 T CA 0.305 62.350 62.100 -0.091 0.000 0.988 324 T CB -0.037 68.806 68.868 -0.041 0.000 0.993 324 T HN 0.241 nan 8.240 nan 0.000 0.519 325 S N 1.158 116.718 115.700 -0.233 0.000 2.747 325 S HA 0.779 5.248 4.470 -0.000 0.000 0.300 325 S C -3.049 171.473 174.600 -0.129 0.000 1.121 325 S CA -1.672 56.378 58.200 -0.250 0.000 0.995 325 S CB 1.380 64.233 63.200 -0.578 0.000 1.113 325 S HN 0.034 nan 8.310 nan 0.000 0.547 326 P HA 0.501 nan 4.420 nan 0.000 0.272 326 P C 0.673 177.995 177.300 0.038 0.000 1.254 326 P CA 0.887 63.996 63.100 0.014 0.000 0.795 326 P CB -0.355 31.380 31.700 0.058 0.000 1.022 327 G N -1.077 107.776 108.800 0.089 0.000 2.757 327 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.638 327 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.638 327 G C -1.082 173.879 174.900 0.101 0.000 1.344 327 G CA -0.642 44.532 45.100 0.122 0.000 0.855 327 G HN 0.596 nan 8.290 nan 0.000 0.537 328 T N 3.915 118.550 114.554 0.135 0.000 2.788 328 T HA 0.660 5.010 4.350 -0.000 0.000 0.296 328 T C -2.246 172.540 174.700 0.144 0.000 1.009 328 T CA -0.572 61.602 62.100 0.124 0.000 0.949 328 T CB 2.199 71.174 68.868 0.179 0.000 0.946 328 T HN 0.617 nan 8.240 nan 0.000 0.453 329 P HA 0.464 nan 4.420 nan 0.000 0.281 329 P C -1.061 176.380 177.300 0.235 0.000 1.249 329 P CA -0.513 62.683 63.100 0.159 0.000 0.810 329 P CB 1.113 32.880 31.700 0.112 0.000 1.008 330 V N 2.544 122.644 119.914 0.310 0.000 2.588 330 V HA 0.300 4.420 4.120 -0.000 0.000 0.304 330 V C 0.134 176.478 176.094 0.417 0.000 1.042 330 V CA -0.821 61.710 62.300 0.384 0.000 0.877 330 V CB 2.214 34.337 31.823 0.501 0.000 0.996 330 V HN 0.255 nan 8.190 nan 0.000 0.425 331 V N 4.324 124.486 119.914 0.412 0.000 2.398 331 V HA 0.347 4.466 4.120 -0.000 0.000 0.286 331 V C -0.622 175.689 176.094 0.362 0.000 1.026 331 V CA -0.770 61.809 62.300 0.464 0.000 0.868 331 V CB 1.550 33.589 31.823 0.360 0.000 0.982 331 V HN 0.754 nan 8.190 nan 0.000 0.443 332 Y N 4.341 124.839 120.300 0.331 0.000 2.402 332 Y HA 0.057 4.607 4.550 -0.000 0.000 0.333 332 Y C 0.990 176.945 175.900 0.092 0.000 1.076 332 Y CA -0.884 57.340 58.100 0.207 0.000 1.299 332 Y CB 0.531 39.209 38.460 0.363 0.000 1.197 332 Y HN 0.857 nan 8.280 nan 0.000 0.517 333 W N 5.731 126.750 121.300 -0.468 0.000 2.280 333 W HA -0.358 4.302 4.660 -0.000 0.000 0.332 333 W C 1.108 177.310 176.519 -0.527 0.000 1.300 333 W CA 2.722 59.826 57.345 -0.402 0.000 1.274 333 W CB -0.153 29.123 29.460 -0.306 0.000 1.141 333 W HN 0.709 nan 8.180 nan 0.000 0.474 334 D N -1.376 118.493 120.400 -0.886 0.000 2.123 334 D HA -0.233 4.407 4.640 -0.000 0.000 0.196 334 D C 1.831 177.587 176.300 -0.907 0.000 0.992 334 D CA 1.647 54.945 54.000 -1.170 0.000 0.833 334 D CB -0.696 38.881 40.800 -2.039 0.000 0.954 334 D HN 0.368 nan 8.370 nan 0.000 0.455 335 H N -0.001 118.879 119.070 -0.318 0.000 2.353 335 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 335 H C 2.152 177.452 175.328 -0.047 0.000 1.090 335 H CA 0.991 57.127 56.048 0.146 0.000 1.327 335 H CB -0.214 29.639 29.762 0.152 0.000 1.383 335 H HN 0.155 nan 8.280 nan 0.000 0.508 336 M N 0.109 119.557 119.600 -0.254 0.000 2.064 336 M HA -0.146 4.334 4.480 -0.000 0.000 0.260 336 M C 1.383 177.260 176.300 -0.705 0.000 1.073 336 M CA 1.797 56.752 55.300 -0.575 0.000 1.124 336 M CB -0.235 31.806 32.600 -0.931 0.000 1.326 336 M HN 0.171 nan 8.290 nan 0.000 0.410 337 Y N -1.513 118.457 120.300 -0.549 0.000 2.442 337 Y HA 0.169 4.719 4.550 -0.000 0.000 0.250 337 Y C 1.590 177.314 175.900 -0.293 0.000 1.113 337 Y CA -0.288 57.507 58.100 -0.509 0.000 1.273 337 Y CB 0.235 38.158 38.460 -0.894 0.000 1.138 337 Y HN 0.229 nan 8.280 nan 0.000 0.522 338 D N -1.048 119.209 120.400 -0.239 0.000 2.490 338 D HA -0.044 4.596 4.640 -0.000 0.000 0.244 338 D C 1.134 177.466 176.300 0.053 0.000 0.979 338 D CA 0.726 54.626 54.000 -0.166 0.000 0.924 338 D CB -0.163 40.347 40.800 -0.483 0.000 1.075 338 D HN 0.293 nan 8.370 nan 0.000 0.488 339 W N 1.204 122.540 121.300 0.059 0.000 3.353 339 W HA 0.373 5.032 4.660 -0.000 0.000 0.304 339 W C 1.122 177.579 176.519 -0.104 0.000 1.273 339 W CA 0.135 57.516 57.345 0.059 0.000 1.773 339 W CB -0.713 28.890 29.460 0.238 0.000 1.095 339 W HN 0.081 nan 8.180 nan 0.000 0.676 340 G N 0.262 109.099 108.800 0.062 0.000 2.160 340 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.251 340 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.251 340 G C 0.270 175.043 174.900 -0.212 0.000 1.008 340 G CA 0.424 45.469 45.100 -0.091 0.000 0.724 340 G HN 0.407 nan 8.290 nan 0.000 0.514 341 Y N 0.158 120.497 120.300 0.066 0.000 2.457 341 Y HA 0.321 4.871 4.550 -0.000 0.000 0.263 341 Y C 2.612 178.510 175.900 -0.004 0.000 1.164 341 Y CA 0.562 58.698 58.100 0.061 0.000 1.274 341 Y CB 0.126 38.632 38.460 0.076 0.000 1.097 341 Y HN 0.248 nan 8.280 nan 0.000 0.523 342 G N 0.534 109.351 108.800 0.028 0.000 2.476 342 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 342 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 342 G C 1.340 176.222 174.900 -0.030 0.000 1.164 342 G CA 1.600 46.655 45.100 -0.075 0.000 0.768 342 G HN 0.268 nan 8.290 nan 0.000 0.560 343 D N -0.220 120.191 120.400 0.018 0.000 2.144 343 D HA -0.066 4.574 4.640 -0.000 0.000 0.200 343 D C 1.992 178.330 176.300 0.063 0.000 0.978 343 D CA 0.467 54.481 54.000 0.024 0.000 0.833 343 D CB -0.336 40.480 40.800 0.026 0.000 0.961 343 D HN 0.328 nan 8.370 nan 0.000 0.470 344 F N 1.566 121.493 119.950 -0.038 0.000 2.113 344 F HA -0.084 4.443 4.527 -0.000 0.000 0.297 344 F C 2.128 177.898 175.800 -0.050 0.000 1.103 344 F CA 1.034 59.022 58.000 -0.021 0.000 1.248 344 F CB -0.304 38.718 39.000 0.037 0.000 0.999 344 F HN -0.169 nan 8.300 nan 0.000 0.475 345 I N 0.169 120.648 120.570 -0.150 0.000 2.226 345 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 345 I C 2.556 178.509 176.117 -0.273 0.000 1.100 345 I CA 1.282 62.405 61.300 -0.295 0.000 1.374 345 I CB -0.522 37.312 38.000 -0.276 0.000 1.057 345 I HN 0.070 nan 8.210 nan 0.000 0.413 346 R N 0.296 120.675 120.500 -0.202 0.000 2.096 346 R HA -0.234 4.106 4.340 -0.000 0.000 0.240 346 R C 2.383 178.567 176.300 -0.193 0.000 1.139 346 R CA 1.639 57.623 56.100 -0.194 0.000 0.952 346 R CB -0.400 29.825 30.300 -0.126 0.000 0.854 346 R HN 0.455 nan 8.270 nan 0.000 0.436 347 Q N 0.463 120.153 119.800 -0.183 0.000 2.030 347 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 347 Q C 2.260 178.129 176.000 -0.219 0.000 0.986 347 Q CA 1.544 57.242 55.803 -0.174 0.000 0.843 347 Q CB -0.098 28.545 28.738 -0.159 0.000 0.904 347 Q HN 0.357 nan 8.270 nan 0.000 0.420 348 L N 0.093 121.122 121.223 -0.322 0.000 2.083 348 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 348 L C 2.332 179.078 176.870 -0.207 0.000 1.083 348 L CA 0.845 55.511 54.840 -0.290 0.000 0.752 348 L CB -0.411 41.417 42.059 -0.385 0.000 0.899 348 L HN 0.253 nan 8.230 nan 0.000 0.433 349 I N -0.484 119.952 120.570 -0.223 0.000 2.208 349 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 349 I C 2.639 178.655 176.117 -0.168 0.000 1.097 349 I CA 1.405 62.578 61.300 -0.211 0.000 1.363 349 I CB -0.230 37.581 38.000 -0.316 0.000 1.051 349 I HN 0.329 nan 8.210 nan 0.000 0.413 350 Q N -0.143 119.563 119.800 -0.156 0.000 2.124 350 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 350 Q C 2.384 178.328 176.000 -0.092 0.000 0.977 350 Q CA 1.438 57.171 55.803 -0.116 0.000 0.850 350 Q CB -0.091 28.586 28.738 -0.102 0.000 0.901 350 Q HN 0.360 nan 8.270 nan 0.000 0.429 351 V N 0.746 120.600 119.914 -0.099 0.000 2.343 351 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 351 V C 2.316 178.374 176.094 -0.061 0.000 1.051 351 V CA 2.028 64.284 62.300 -0.073 0.000 1.036 351 V CB -0.544 31.228 31.823 -0.085 0.000 0.654 351 V HN 0.333 nan 8.190 nan 0.000 0.451 352 R N 0.037 120.491 120.500 -0.076 0.000 2.073 352 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 352 R C 2.516 178.782 176.300 -0.056 0.000 1.134 352 R CA 1.765 57.827 56.100 -0.064 0.000 0.952 352 R CB -0.195 30.060 30.300 -0.075 0.000 0.850 352 R HN 0.393 nan 8.270 nan 0.000 0.433 353 R N -0.326 120.134 120.500 -0.067 0.000 2.092 353 R HA -0.026 4.313 4.340 -0.000 0.000 0.231 353 R C 2.280 178.554 176.300 -0.043 0.000 1.119 353 R CA 1.272 57.337 56.100 -0.058 0.000 0.970 353 R CB -0.188 30.069 30.300 -0.070 0.000 0.864 353 R HN 0.289 nan 8.270 nan 0.000 0.440 354 A N 0.718 123.513 122.820 -0.042 0.000 1.929 354 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 354 A C 2.171 179.744 177.584 -0.019 0.000 1.176 354 A CA 1.475 53.493 52.037 -0.030 0.000 0.628 354 A CB -0.326 18.656 19.000 -0.029 0.000 0.816 354 A HN 0.369 nan 8.150 nan 0.000 0.444 355 A N -1.628 121.182 122.820 -0.016 0.000 2.123 355 A HA 0.407 4.727 4.320 -0.000 0.000 0.214 355 A C 1.745 179.325 177.584 -0.007 0.000 1.152 355 A CA 1.181 53.216 52.037 -0.003 0.000 0.728 355 A CB -0.866 18.139 19.000 0.009 0.000 0.814 355 A HN 1.882 nan 8.150 nan 0.000 0.464 356 G N -0.572 108.218 108.800 -0.016 0.000 2.225 356 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.264 356 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.264 356 G C 0.030 174.921 174.900 -0.014 0.000 1.060 356 G CA 0.139 45.229 45.100 -0.016 0.000 0.833 356 G HN 0.782 nan 8.290 nan 0.000 0.498 357 V N 0.453 120.356 119.914 -0.019 0.000 2.614 357 V HA 0.663 4.783 4.120 -0.000 0.000 0.291 357 V C 0.927 177.007 176.094 -0.024 0.000 1.049 357 V CA 0.421 62.709 62.300 -0.019 0.000 1.038 357 V CB 0.868 32.675 31.823 -0.027 0.000 0.980 357 V HN 0.783 nan 8.190 nan 0.000 0.481 358 R N 3.569 124.059 120.500 -0.016 0.000 2.906 358 R HA 0.783 5.123 4.340 -0.000 0.000 0.258 358 R C 1.075 177.374 176.300 -0.001 0.000 1.156 358 R CA -0.376 55.709 56.100 -0.025 0.000 0.996 358 R CB 0.870 31.146 30.300 -0.041 0.000 1.259 358 R HN 0.449 nan 8.270 nan 0.000 0.462 359 A N 0.797 123.611 122.820 -0.011 0.000 1.927 359 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 359 A C 1.159 178.812 177.584 0.114 0.000 1.185 359 A CA 2.365 54.438 52.037 0.060 0.000 0.639 359 A CB -0.954 18.085 19.000 0.066 0.000 0.820 359 A HN 0.849 nan 8.150 nan 0.000 0.451 360 D N -1.063 119.404 120.400 0.111 0.000 2.369 360 D HA 0.170 4.810 4.640 -0.000 0.000 0.211 360 D C 0.280 176.630 176.300 0.084 0.000 1.077 360 D CA 0.230 54.307 54.000 0.128 0.000 0.842 360 D CB -0.656 40.241 40.800 0.162 0.000 0.947 360 D HN 0.156 nan 8.370 nan 0.000 0.509 361 S N 0.480 116.212 115.700 0.053 0.000 2.558 361 S HA 0.356 4.825 4.470 -0.000 0.000 0.287 361 S C 0.599 175.219 174.600 0.032 0.000 1.321 361 S CA -0.098 58.121 58.200 0.033 0.000 1.048 361 S CB 0.536 63.744 63.200 0.013 0.000 0.844 361 S HN 0.532 nan 8.310 nan 0.000 0.512 362 A N 2.413 125.246 122.820 0.022 0.000 2.351 362 A HA 0.658 4.978 4.320 -0.000 0.000 0.257 362 A C -0.136 177.427 177.584 -0.034 0.000 1.087 362 A CA -0.391 51.651 52.037 0.009 0.000 0.798 362 A CB 0.128 19.134 19.000 0.009 0.000 1.033 362 A HN 0.822 nan 8.150 nan 0.000 0.488 363 I N 0.708 121.232 120.570 -0.077 0.000 2.569 363 I HA 0.489 4.659 4.170 -0.000 0.000 0.290 363 I C -0.490 175.413 176.117 -0.356 0.000 1.088 363 I CA -0.059 61.104 61.300 -0.229 0.000 1.047 363 I CB 1.939 39.789 38.000 -0.250 0.000 1.237 363 I HN 0.568 nan 8.210 nan 0.000 0.421 364 S N 6.456 121.881 115.700 -0.458 0.000 2.502 364 S HA 0.668 5.138 4.470 -0.000 0.000 0.304 364 S C -1.171 173.031 174.600 -0.663 0.000 1.097 364 S CA -0.389 57.551 58.200 -0.433 0.000 1.045 364 S CB 0.716 63.765 63.200 -0.252 0.000 1.019 364 S HN 0.394 nan 8.310 nan 0.000 0.481 365 F N 3.294 123.117 119.950 -0.211 0.000 2.420 365 F HA 0.435 4.962 4.527 -0.000 0.000 0.342 365 F C 0.405 176.014 175.800 -0.318 0.000 1.113 365 F CA -0.674 57.222 58.000 -0.174 0.000 1.059 365 F CB 1.122 40.075 39.000 -0.079 0.000 1.128 365 F HN 0.558 nan 8.300 nan 0.000 0.475 366 H N -0.353 118.836 119.070 0.198 0.000 2.467 366 H HA 0.292 4.847 4.556 -0.000 0.000 0.326 366 H C 0.498 175.934 175.328 0.180 0.000 1.094 366 H CA -0.554 55.593 56.048 0.166 0.000 1.253 366 H CB 1.429 31.288 29.762 0.160 0.000 1.439 366 H HN 0.560 nan 8.280 nan 0.000 0.479 367 S N 0.907 116.732 115.700 0.210 0.000 2.540 367 S HA 0.076 4.545 4.470 -0.000 0.000 0.218 367 S C 1.921 176.540 174.600 0.032 0.000 0.977 367 S CA 0.050 58.317 58.200 0.112 0.000 0.918 367 S CB 0.218 63.451 63.200 0.055 0.000 0.806 367 S HN 0.716 nan 8.310 nan 0.000 0.496 368 G N 0.103 108.889 108.800 -0.022 0.000 2.920 368 G HA2 0.296 4.256 3.960 -0.000 0.000 0.208 368 G HA3 0.296 4.256 3.960 -0.000 0.000 0.208 368 G C -0.148 174.298 174.900 -0.757 0.000 1.159 368 G CA 0.040 44.902 45.100 -0.396 0.000 0.784 368 G HN 0.509 nan 8.290 nan 0.000 0.535 369 Y N -0.195 120.116 120.300 0.018 0.000 2.630 369 Y HA 0.534 5.084 4.550 -0.000 0.000 0.337 369 Y C 0.698 176.595 175.900 -0.005 0.000 1.051 369 Y CA -1.185 56.918 58.100 0.004 0.000 1.121 369 Y CB 1.438 39.903 38.460 0.007 0.000 1.299 369 Y HN 0.021 nan 8.280 nan 0.000 0.498 370 S N 0.080 115.868 115.700 0.146 0.000 2.632 370 S HA 0.736 5.206 4.470 -0.000 0.000 0.267 370 S C 0.543 175.168 174.600 0.042 0.000 1.276 370 S CA 0.106 58.337 58.200 0.052 0.000 0.998 370 S CB 0.931 64.143 63.200 0.021 0.000 0.953 370 S HN 1.603 nan 8.310 nan 0.000 0.547 371 G N 0.665 109.444 108.800 -0.034 0.000 2.512 371 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.254 371 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.254 371 G C -0.810 174.027 174.900 -0.105 0.000 1.199 371 G CA -0.025 45.015 45.100 -0.101 0.000 0.941 371 G HN 1.319 nan 8.290 nan 0.000 0.569 372 L N 0.514 121.673 121.223 -0.106 0.000 2.343 372 L HA 0.712 5.051 4.340 -0.000 0.000 0.278 372 L C -0.462 176.460 176.870 0.088 0.000 0.996 372 L CA -0.637 54.174 54.840 -0.048 0.000 0.831 372 L CB 1.380 43.316 42.059 -0.205 0.000 1.232 372 L HN 0.619 nan 8.230 nan 0.000 0.413 373 V N 4.487 124.510 119.914 0.181 0.000 2.444 373 V HA 0.818 4.938 4.120 -0.000 0.000 0.294 373 V C 0.045 176.323 176.094 0.308 0.000 1.022 373 V CA -0.470 61.953 62.300 0.205 0.000 0.850 373 V CB 1.427 33.343 31.823 0.155 0.000 0.992 373 V HN 0.900 nan 8.190 nan 0.000 0.426 374 A N 3.243 126.203 122.820 0.233 0.000 2.475 374 A HA 0.872 5.192 4.320 -0.000 0.000 0.301 374 A C -0.367 177.270 177.584 0.089 0.000 1.059 374 A CA -0.587 51.509 52.037 0.099 0.000 0.710 374 A CB 2.013 21.011 19.000 -0.004 0.000 1.288 374 A HN 0.612 nan 8.150 nan 0.000 0.408 375 T N 1.567 116.148 114.554 0.044 0.000 2.770 375 T HA 0.542 4.892 4.350 -0.000 0.000 0.283 375 T C -0.687 173.994 174.700 -0.031 0.000 0.988 375 T CA -0.222 61.919 62.100 0.069 0.000 0.957 375 T CB 0.915 69.894 68.868 0.185 0.000 0.930 375 T HN 0.528 nan 8.240 nan 0.000 0.443 376 V N 3.330 123.247 119.914 0.005 0.000 2.409 376 V HA 0.352 4.472 4.120 -0.000 0.000 0.291 376 V C 0.203 176.313 176.094 0.027 0.000 1.020 376 V CA -0.841 61.451 62.300 -0.013 0.000 0.848 376 V CB 1.820 33.632 31.823 -0.019 0.000 0.990 376 V HN 0.910 nan 8.190 nan 0.000 0.430 377 S N 4.071 119.780 115.700 0.015 0.000 2.642 377 S HA 0.450 4.920 4.470 -0.000 0.000 0.309 377 S C 0.704 175.317 174.600 0.021 0.000 1.125 377 S CA -0.306 57.912 58.200 0.029 0.000 1.055 377 S CB 0.594 63.809 63.200 0.024 0.000 1.157 377 S HN 0.990 nan 8.310 nan 0.000 0.513 378 G N 1.476 110.290 108.800 0.025 0.000 2.537 378 G HA2 0.318 4.278 3.960 -0.000 0.000 0.273 378 G HA3 0.318 4.278 3.960 -0.000 0.000 0.273 378 G C 1.012 175.919 174.900 0.012 0.000 1.189 378 G CA -0.417 44.691 45.100 0.013 0.000 0.881 378 G HN 0.629 nan 8.290 nan 0.000 0.535 379 S N -0.666 115.038 115.700 0.006 0.000 2.447 379 S HA -0.093 4.377 4.470 -0.000 0.000 0.233 379 S C 1.615 176.216 174.600 0.001 0.000 1.006 379 S CA 1.190 59.393 58.200 0.005 0.000 0.957 379 S CB 0.003 63.205 63.200 0.003 0.000 0.773 379 S HN 0.554 nan 8.310 nan 0.000 0.507 380 Q N 0.277 120.076 119.800 -0.001 0.000 2.442 380 Q HA 0.366 4.706 4.340 -0.000 0.000 0.228 380 Q C 0.286 176.284 176.000 -0.003 0.000 0.902 380 Q CA 0.631 56.431 55.803 -0.005 0.000 0.933 380 Q CB 0.397 29.130 28.738 -0.009 0.000 1.071 380 Q HN 0.681 nan 8.270 nan 0.000 0.562 381 Q N -0.558 119.246 119.800 0.007 0.000 2.501 381 Q HA 0.429 4.769 4.340 -0.000 0.000 0.288 381 Q C -1.250 174.778 176.000 0.046 0.000 1.051 381 Q CA -0.396 55.416 55.803 0.015 0.000 0.788 381 Q CB 2.218 30.970 28.738 0.024 0.000 1.469 381 Q HN -0.156 nan 8.270 nan 0.000 0.416 382 T N 1.461 116.061 114.554 0.076 0.000 2.837 382 T HA 0.572 4.922 4.350 -0.000 0.000 0.285 382 T C -0.601 174.247 174.700 0.248 0.000 0.984 382 T CA -0.433 61.758 62.100 0.152 0.000 1.049 382 T CB 0.280 69.269 68.868 0.203 0.000 0.947 382 T HN 0.233 nan 8.240 nan 0.000 0.472 383 L N 2.627 123.963 121.223 0.189 0.000 2.346 383 L HA 0.704 5.044 4.340 -0.000 0.000 0.274 383 L C -0.628 176.322 176.870 0.134 0.000 1.007 383 L CA -1.246 53.706 54.840 0.188 0.000 0.818 383 L CB 1.915 44.037 42.059 0.105 0.000 1.284 383 L HN 0.294 nan 8.230 nan 0.000 0.424 384 V N 3.125 123.107 119.914 0.112 0.000 2.384 384 V HA 0.412 4.532 4.120 -0.000 0.000 0.287 384 V C -0.166 176.056 176.094 0.213 0.000 1.020 384 V CA -0.603 61.716 62.300 0.033 0.000 0.850 384 V CB 2.014 33.663 31.823 -0.290 0.000 0.987 384 V HN 0.425 nan 8.190 nan 0.000 0.436 385 V N 4.147 124.160 119.914 0.165 0.000 2.409 385 V HA 0.812 4.931 4.120 -0.000 0.000 0.291 385 V C 0.232 176.429 176.094 0.172 0.000 1.020 385 V CA -0.451 61.942 62.300 0.156 0.000 0.848 385 V CB 1.665 33.581 31.823 0.155 0.000 0.990 385 V HN 0.969 nan 8.190 nan 0.000 0.430 386 A N 6.785 129.691 122.820 0.144 0.000 2.332 386 A HA 0.883 5.203 4.320 -0.000 0.000 0.300 386 A C -0.984 176.633 177.584 0.055 0.000 1.153 386 A CA -0.432 51.681 52.037 0.127 0.000 0.764 386 A CB 0.708 19.836 19.000 0.213 0.000 1.174 386 A HN 0.789 nan 8.150 nan 0.000 0.467 387 L N 2.116 123.357 121.223 0.029 0.000 2.356 387 L HA 0.453 4.793 4.340 -0.000 0.000 0.277 387 L C 0.317 177.144 176.870 -0.072 0.000 0.996 387 L CA -0.776 54.053 54.840 -0.019 0.000 0.822 387 L CB 1.328 43.369 42.059 -0.029 0.000 1.256 387 L HN 0.939 nan 8.230 nan 0.000 0.413 388 N N 0.906 119.571 118.700 -0.059 0.000 2.727 388 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 388 N C -0.272 175.215 175.510 -0.039 0.000 1.048 388 N CA 0.536 53.548 53.050 -0.064 0.000 0.714 388 N CB -0.384 38.036 38.487 -0.112 0.000 0.959 388 N HN 0.590 nan 8.380 nan 0.000 0.544 389 S N -0.015 115.683 115.700 -0.004 0.000 2.578 389 S HA 0.282 4.752 4.470 -0.000 0.000 0.301 389 S C 0.679 175.309 174.600 0.051 0.000 1.091 389 S CA -0.723 57.496 58.200 0.031 0.000 1.032 389 S CB 1.194 64.420 63.200 0.043 0.000 1.064 389 S HN 0.306 nan 8.310 nan 0.000 0.508 390 D N 2.436 122.888 120.400 0.088 0.000 2.340 390 D HA 0.016 4.656 4.640 -0.000 0.000 0.220 390 D C 0.701 177.069 176.300 0.114 0.000 1.039 390 D CA -0.226 53.835 54.000 0.102 0.000 0.866 390 D CB -0.484 40.380 40.800 0.106 0.000 0.913 390 D HN 0.320 nan 8.370 nan 0.000 0.523 391 L N 0.996 122.240 121.223 0.034 0.000 2.578 391 L HA 0.282 4.622 4.340 -0.000 0.000 0.279 391 L C 1.473 178.295 176.870 -0.080 0.000 1.227 391 L CA 0.527 55.239 54.840 -0.213 0.000 0.900 391 L CB 0.892 42.702 42.059 -0.415 0.000 1.144 391 L HN 0.043 nan 8.230 nan 0.000 0.496 392 G N 4.544 113.275 108.800 -0.115 0.000 2.417 392 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.212 392 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.212 392 G C 0.252 175.076 174.900 -0.126 0.000 1.187 392 G CA 0.554 45.618 45.100 -0.060 0.000 0.804 392 G HN 0.813 nan 8.290 nan 0.000 0.534 393 N N -0.619 117.887 118.700 -0.324 0.000 2.610 393 N HA 0.233 4.973 4.740 -0.000 0.000 0.264 393 N C -2.629 172.355 175.510 -0.877 0.000 1.348 393 N CA -1.382 51.329 53.050 -0.565 0.000 0.819 393 N CB 2.307 40.603 38.487 -0.318 0.000 1.521 393 N HN -0.127 nan 8.380 nan 0.000 0.497 394 P HA -0.059 nan 4.420 nan 0.000 0.218 394 P C 1.371 178.221 177.300 -0.750 0.000 1.149 394 P CA 1.479 63.833 63.100 -1.244 0.000 0.817 394 P CB -0.240 30.481 31.700 -1.631 0.000 0.785 395 G N 0.171 108.701 108.800 -0.451 0.000 2.535 395 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 395 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 395 G C 1.541 176.316 174.900 -0.207 0.000 1.122 395 G CA 0.233 45.207 45.100 -0.210 0.000 0.769 395 G HN 0.351 nan 8.290 nan 0.000 0.549 396 Q N -1.031 118.597 119.800 -0.285 0.000 2.378 396 Q HA 0.178 4.518 4.340 -0.000 0.000 0.205 396 Q C 1.926 177.816 176.000 -0.183 0.000 0.954 396 Q CA 0.396 56.090 55.803 -0.182 0.000 0.901 396 Q CB 0.389 29.027 28.738 -0.167 0.000 0.981 396 Q HN 0.395 nan 8.270 nan 0.000 0.483 397 V N -1.216 118.491 119.914 -0.346 0.000 3.485 397 V HA 0.379 4.499 4.120 -0.000 0.000 0.280 397 V C -0.445 175.403 176.094 -0.410 0.000 1.495 397 V CA 0.362 62.388 62.300 -0.457 0.000 1.018 397 V CB 1.400 32.785 31.823 -0.730 0.000 0.818 397 V HN 0.152 nan 8.190 nan 0.000 0.436 398 A N -0.445 122.199 122.820 -0.294 0.000 2.515 398 A HA 0.770 5.090 4.320 -0.000 0.000 0.298 398 A C -0.440 177.191 177.584 0.079 0.000 1.059 398 A CA -0.176 51.803 52.037 -0.098 0.000 0.698 398 A CB 1.878 20.782 19.000 -0.160 0.000 1.289 398 A HN 0.115 nan 8.150 nan 0.000 0.404 399 S N 0.436 116.223 115.700 0.145 0.000 2.537 399 S HA 0.718 5.188 4.470 -0.000 0.000 0.275 399 S C 0.425 175.126 174.600 0.167 0.000 1.272 399 S CA 0.931 59.206 58.200 0.125 0.000 1.050 399 S CB 0.484 63.725 63.200 0.069 0.000 0.961 399 S HN 2.666 nan 8.310 nan 0.000 0.496 400 G N 2.143 110.983 108.800 0.066 0.000 2.353 400 G HA2 0.138 4.098 3.960 -0.000 0.000 0.615 400 G HA3 0.138 4.098 3.960 -0.000 0.000 0.615 400 G C -0.641 174.129 174.900 -0.216 0.000 1.280 400 G CA -0.316 44.696 45.100 -0.148 0.000 1.000 400 G HN 1.723 nan 8.290 nan 0.000 0.516 401 S N -0.622 114.818 115.700 -0.433 0.000 2.456 401 S HA 0.842 5.312 4.470 -0.000 0.000 0.316 401 S C -0.786 173.488 174.600 -0.542 0.000 1.089 401 S CA -0.623 57.396 58.200 -0.301 0.000 1.101 401 S CB 1.052 64.164 63.200 -0.148 0.000 0.995 401 S HN 0.923 nan 8.310 nan 0.000 0.468 402 F N 1.539 121.469 119.950 -0.033 0.000 2.522 402 F HA 0.664 5.191 4.527 -0.000 0.000 0.324 402 F C 0.667 176.514 175.800 0.079 0.000 1.077 402 F CA -0.584 57.426 58.000 0.016 0.000 0.944 402 F CB 2.456 41.427 39.000 -0.049 0.000 1.175 402 F HN 0.603 nan 8.300 nan 0.000 0.468 403 S N 0.164 116.055 115.700 0.320 0.000 2.568 403 S HA 0.355 4.825 4.470 -0.000 0.000 0.302 403 S C -0.801 174.019 174.600 0.367 0.000 1.082 403 S CA -1.102 57.258 58.200 0.266 0.000 1.009 403 S CB 1.672 64.954 63.200 0.137 0.000 1.069 403 S HN 0.500 nan 8.310 nan 0.000 0.500 404 E N 0.476 120.840 120.200 0.274 0.000 2.360 404 E HA 0.354 4.704 4.350 -0.000 0.000 0.269 404 E C 0.469 177.063 176.600 -0.009 0.000 1.022 404 E CA -0.217 56.221 56.400 0.063 0.000 0.887 404 E CB 1.066 30.758 29.700 -0.013 0.000 0.990 404 E HN 0.707 nan 8.360 nan 0.000 0.426 405 A N 3.659 126.420 122.820 -0.098 0.000 1.999 405 A HA 0.204 4.524 4.320 -0.000 0.000 0.200 405 A C 0.270 177.791 177.584 -0.105 0.000 1.363 405 A CA 0.219 52.218 52.037 -0.065 0.000 0.844 405 A CB 0.880 19.861 19.000 -0.032 0.000 0.954 405 A HN 0.354 nan 8.150 nan 0.000 0.481 406 V N 0.517 120.328 119.914 -0.173 0.000 2.760 406 V HA 0.409 4.529 4.120 -0.000 0.000 0.309 406 V C -1.128 174.845 176.094 -0.201 0.000 1.077 406 V CA -0.696 61.523 62.300 -0.134 0.000 0.910 406 V CB 1.701 33.467 31.823 -0.096 0.000 1.008 406 V HN 0.518 nan 8.190 nan 0.000 0.424 407 N N 2.385 121.022 118.700 -0.104 0.000 2.640 407 N HA 0.708 5.448 4.740 -0.000 0.000 0.262 407 N C -0.670 174.826 175.510 -0.023 0.000 1.174 407 N CA -0.031 52.954 53.050 -0.109 0.000 0.791 407 N CB 1.196 39.614 38.487 -0.115 0.000 1.279 407 N HN 0.947 nan 8.380 nan 0.000 0.535 408 A N 1.302 124.127 122.820 0.009 0.000 2.475 408 A HA 0.695 5.015 4.320 -0.000 0.000 0.281 408 A C 0.390 177.947 177.584 -0.046 0.000 1.263 408 A CA -0.396 51.643 52.037 0.003 0.000 0.776 408 A CB 1.202 20.233 19.000 0.052 0.000 1.347 408 A HN 0.588 nan 8.150 nan 0.000 0.443 409 S N 0.028 115.672 115.700 -0.094 0.000 3.491 409 S HA -0.247 4.223 4.470 -0.000 0.000 0.371 409 S C 0.265 174.834 174.600 -0.052 0.000 0.980 409 S CA 1.512 59.658 58.200 -0.090 0.000 1.204 409 S CB -2.175 60.959 63.200 -0.111 0.000 0.915 409 S HN 1.633 nan 8.310 nan 0.000 0.482 410 N N -0.835 117.840 118.700 -0.042 0.000 2.740 410 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 410 N C 0.751 176.247 175.510 -0.023 0.000 1.062 410 N CA 1.012 54.045 53.050 -0.028 0.000 0.704 410 N CB -1.635 36.837 38.487 -0.026 0.000 0.968 410 N HN 1.525 nan 8.380 nan 0.000 0.547 411 G N -0.970 107.813 108.800 -0.028 0.000 2.159 411 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.256 411 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.256 411 G C 0.593 175.478 174.900 -0.025 0.000 0.977 411 G CA 0.696 45.780 45.100 -0.026 0.000 0.652 411 G HN 0.564 nan 8.290 nan 0.000 0.531 412 Q N -0.981 118.803 119.800 -0.025 0.000 2.331 412 Q HA 0.297 4.637 4.340 -0.000 0.000 0.203 412 Q C 0.722 176.716 176.000 -0.010 0.000 0.944 412 Q CA 1.049 56.840 55.803 -0.020 0.000 0.892 412 Q CB 0.689 29.413 28.738 -0.024 0.000 0.983 412 Q HN 0.446 nan 8.270 nan 0.000 0.482 413 V N 1.663 121.573 119.914 -0.006 0.000 2.326 413 V HA 0.356 4.476 4.120 -0.000 0.000 0.281 413 V C -0.533 175.522 176.094 -0.066 0.000 1.015 413 V CA -0.499 61.819 62.300 0.030 0.000 0.823 413 V CB 1.359 33.275 31.823 0.156 0.000 1.009 413 V HN 0.114 nan 8.190 nan 0.000 0.436 414 R N 3.376 123.774 120.500 -0.170 0.000 2.513 414 R HA 0.825 5.165 4.340 -0.000 0.000 0.301 414 R C -1.604 174.342 176.300 -0.589 0.000 0.968 414 R CA -0.590 55.208 56.100 -0.503 0.000 0.872 414 R CB 2.637 32.540 30.300 -0.661 0.000 1.177 414 R HN 0.487 nan 8.270 nan 0.000 0.444 415 V N 3.249 122.771 119.914 -0.653 0.000 2.638 415 V HA 0.537 4.657 4.120 -0.000 0.000 0.306 415 V C -0.747 175.089 176.094 -0.429 0.000 1.052 415 V CA -0.877 61.206 62.300 -0.362 0.000 0.885 415 V CB 2.033 33.768 31.823 -0.146 0.000 0.999 415 V HN 0.651 nan 8.190 nan 0.000 0.424 416 W N 3.779 125.080 121.300 0.002 0.000 2.844 416 W HA 0.743 5.402 4.660 -0.000 0.000 0.340 416 W C -0.231 176.386 176.519 0.164 0.000 1.093 416 W CA -0.819 56.564 57.345 0.062 0.000 1.212 416 W CB 2.653 32.117 29.460 0.007 0.000 1.422 416 W HN 0.626 nan 8.180 nan 0.000 0.515 417 R N -0.063 120.722 120.500 0.475 0.000 2.744 417 R HA 0.648 4.987 4.340 -0.000 0.000 0.279 417 R C 0.066 176.537 176.300 0.286 0.000 0.977 417 R CA -0.667 55.646 56.100 0.354 0.000 0.906 417 R CB 1.609 32.006 30.300 0.162 0.000 1.197 417 R HN 0.366 nan 8.270 nan 0.000 0.463 418 S N 0.000 115.727 115.700 0.044 0.000 2.498 418 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 418 S CA 0.000 57.942 58.200 -0.430 0.000 1.107 418 S CB 0.000 62.944 63.200 -0.426 0.000 0.593 418 S HN 0.000 nan 8.310 nan 0.000 0.517