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 1xe3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSVHIEAKQG EIAESILLPG DPLRAKYIAE TFLEDVTCYN NVRGMLGFTG DATA SEQUENCE TYKGKRVSVQ GTGMGVPSIS IYVNELIQSY GVKNLIRVGT CGAIQKDVKV DATA SEQUENCE RDVIIAMTAC TDSNMNRLTF PGFDFAPAAN FDLLKKAYDA GTEKGLHVRV DATA SEQUENCE GNVLTADVFY RESMDMVKKL GDYGVLAVEM ETTALYTLAA KYGVNALSVL DATA SEQUENCE TVSDHIFTGE ETTSEERQTT FNEMIEIALD AAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 S N 0.934 116.644 115.700 0.016 0.000 2.641 2 S HA 0.415 4.884 4.470 -0.002 0.000 0.261 2 S C 0.894 175.504 174.600 0.017 0.000 1.257 2 S CA -0.127 58.083 58.200 0.016 0.000 0.983 2 S CB 1.389 64.650 63.200 0.101 0.000 0.990 2 S HN 0.801 nan 8.310 nan 0.000 0.572 3 V N 0.290 120.176 119.914 -0.047 0.000 2.871 3 V HA 0.077 4.196 4.120 -0.002 0.000 0.256 3 V C 1.131 176.999 176.094 -0.376 0.000 1.082 3 V CA 1.524 63.685 62.300 -0.233 0.000 1.105 3 V CB -1.195 30.435 31.823 -0.322 0.000 0.713 3 V HN 0.920 nan 8.190 nan 0.000 0.473 4 H N -0.424 118.659 119.070 0.022 0.000 2.893 4 H HA 0.536 5.091 4.556 -0.002 0.000 0.270 4 H C -0.120 175.310 175.328 0.170 0.000 1.095 4 H CA -0.111 55.965 56.048 0.046 0.000 1.186 4 H CB 0.468 30.156 29.762 -0.123 0.000 1.562 4 H HN 0.394 nan 8.280 nan 0.000 0.536 5 I N 1.509 122.240 120.570 0.268 0.000 2.499 5 I HA 0.121 4.290 4.170 -0.002 0.000 0.288 5 I C 0.276 176.526 176.117 0.221 0.000 1.048 5 I CA -0.481 60.980 61.300 0.268 0.000 1.062 5 I CB 2.309 40.488 38.000 0.299 0.000 1.238 5 I HN 0.258 nan 8.210 nan 0.000 0.426 6 E N 5.083 125.380 120.200 0.162 0.000 2.419 6 E HA 0.381 4.730 4.350 -0.002 0.000 0.190 6 E C 0.261 176.938 176.600 0.129 0.000 1.040 6 E CA -0.403 56.073 56.400 0.128 0.000 0.900 6 E CB 0.628 30.377 29.700 0.080 0.000 1.054 6 E HN 0.601 nan 8.360 nan 0.000 0.462 7 A N 1.665 124.559 122.820 0.124 0.000 2.351 7 A HA 0.216 4.535 4.320 -0.002 0.000 0.257 7 A C 0.145 177.812 177.584 0.139 0.000 1.087 7 A CA -0.475 51.575 52.037 0.022 0.000 0.798 7 A CB 0.528 19.278 19.000 -0.416 0.000 1.033 7 A HN 0.153 nan 8.150 nan 0.000 0.488 8 K N 1.433 121.879 120.400 0.077 0.000 2.202 8 K HA 0.130 4.449 4.320 -0.002 0.000 0.264 8 K C -0.116 176.569 176.600 0.141 0.000 1.010 8 K CA -0.459 55.885 56.287 0.095 0.000 0.940 8 K CB 0.385 32.914 32.500 0.048 0.000 0.983 8 K HN 0.676 nan 8.250 nan 0.000 0.475 9 Q N 0.167 120.041 119.800 0.125 0.000 2.315 9 Q HA -0.016 4.323 4.340 -0.002 0.000 0.289 9 Q C 1.150 177.186 176.000 0.061 0.000 1.044 9 Q CA 1.299 57.165 55.803 0.105 0.000 0.920 9 Q CB 0.563 29.318 28.738 0.028 0.000 1.214 9 Q HN 1.004 nan 8.270 nan 0.000 0.392 10 G N 2.753 111.587 108.800 0.056 0.000 2.253 10 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.251 10 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.251 10 G C 0.845 175.732 174.900 -0.022 0.000 0.998 10 G CA 0.433 45.543 45.100 0.016 0.000 0.621 10 G HN 0.616 nan 8.290 nan 0.000 0.524 11 E N -0.119 120.042 120.200 -0.065 0.000 2.358 11 E HA 0.163 4.512 4.350 -0.002 0.000 0.195 11 E C 0.907 177.339 176.600 -0.280 0.000 1.010 11 E CA 0.395 56.716 56.400 -0.132 0.000 0.856 11 E CB 0.139 29.750 29.700 -0.149 0.000 0.795 11 E HN 0.631 nan 8.360 nan 0.000 0.504 12 I N 1.183 121.530 120.570 -0.371 0.000 2.359 12 I HA 0.256 4.425 4.170 -0.002 0.000 0.294 12 I C 0.215 176.254 176.117 -0.131 0.000 0.987 12 I CA -0.875 60.180 61.300 -0.409 0.000 1.225 12 I CB 1.508 39.111 38.000 -0.661 0.000 1.366 12 I HN -0.106 nan 8.210 nan 0.000 0.466 13 A N 5.009 127.798 122.820 -0.051 0.000 2.366 13 A HA 0.201 4.520 4.320 -0.002 0.000 0.249 13 A C 1.017 178.607 177.584 0.010 0.000 1.084 13 A CA -0.208 51.830 52.037 0.002 0.000 0.794 13 A CB 0.251 19.271 19.000 0.034 0.000 1.034 13 A HN 0.867 nan 8.150 nan 0.000 0.491 14 E N 0.173 120.386 120.200 0.021 0.000 2.268 14 E HA -0.038 4.311 4.350 -0.002 0.000 0.195 14 E C -0.079 176.540 176.600 0.031 0.000 0.995 14 E CA 0.786 57.203 56.400 0.028 0.000 0.836 14 E CB 0.096 29.811 29.700 0.026 0.000 0.763 14 E HN 0.442 nan 8.360 nan 0.000 0.491 15 S N 0.451 116.169 115.700 0.030 0.000 2.454 15 S HA 0.547 5.016 4.470 -0.002 0.000 0.306 15 S C -0.552 174.066 174.600 0.030 0.000 1.100 15 S CA -0.574 57.643 58.200 0.028 0.000 1.087 15 S CB 1.495 64.709 63.200 0.023 0.000 1.019 15 S HN 0.127 nan 8.310 nan 0.000 0.480 16 I N 3.487 124.075 120.570 0.031 0.000 2.722 16 I HA 0.477 4.646 4.170 -0.002 0.000 0.295 16 I C -1.679 174.450 176.117 0.021 0.000 1.161 16 I CA -0.897 60.426 61.300 0.038 0.000 1.032 16 I CB 1.166 39.203 38.000 0.062 0.000 1.244 16 I HN 0.499 nan 8.210 nan 0.000 0.421 17 L N 7.213 128.439 121.223 0.005 0.000 2.325 17 L HA 0.480 4.820 4.340 -0.002 0.000 0.279 17 L C -0.813 176.066 176.870 0.016 0.000 1.054 17 L CA -0.802 54.029 54.840 -0.015 0.000 0.804 17 L CB 1.403 43.419 42.059 -0.073 0.000 1.200 17 L HN 0.511 nan 8.230 nan 0.000 0.436 18 L N 4.649 125.882 121.223 0.017 0.000 2.495 18 L HA 0.342 4.681 4.340 -0.002 0.000 0.248 18 L C -2.271 174.613 176.870 0.023 0.000 1.229 18 L CA -1.549 53.306 54.840 0.026 0.000 0.942 18 L CB 1.110 43.197 42.059 0.047 0.000 1.242 18 L HN 0.334 nan 8.230 nan 0.000 0.484 19 P HA 0.126 nan 4.420 nan 0.000 0.276 19 P C 0.677 177.988 177.300 0.018 0.000 1.244 19 P CA -0.165 62.965 63.100 0.050 0.000 0.801 19 P CB 1.742 33.498 31.700 0.094 0.000 1.006 20 G N 0.550 109.361 108.800 0.019 0.000 2.394 20 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.215 20 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.215 20 G C 0.332 175.216 174.900 -0.026 0.000 1.165 20 G CA 0.471 45.566 45.100 -0.008 0.000 0.784 20 G HN 0.539 nan 8.290 nan 0.000 0.535 21 D N 0.628 121.021 120.400 -0.011 0.000 2.317 21 D HA 0.216 4.855 4.640 -0.002 0.000 0.252 21 D C -1.003 175.297 176.300 0.001 0.000 1.174 21 D CA -2.490 51.500 54.000 -0.017 0.000 0.866 21 D CB 1.962 42.746 40.800 -0.027 0.000 1.127 21 D HN 0.017 nan 8.370 nan 0.000 0.467 22 P HA -0.114 nan 4.420 nan 0.000 0.220 22 P C 1.544 178.894 177.300 0.082 0.000 1.148 22 P CA 0.790 63.902 63.100 0.021 0.000 0.803 22 P CB 0.392 32.086 31.700 -0.010 0.000 0.782 23 L N -1.387 119.866 121.223 0.049 0.000 2.341 23 L HA 0.059 4.399 4.340 -0.002 0.000 0.214 23 L C 2.840 179.750 176.870 0.067 0.000 1.115 23 L CA 0.629 55.502 54.840 0.055 0.000 0.820 23 L CB -0.485 41.584 42.059 0.015 0.000 0.944 23 L HN -0.101 nan 8.230 nan 0.000 0.452 24 R N 0.527 121.063 120.500 0.059 0.000 2.119 24 R HA 0.006 4.345 4.340 -0.002 0.000 0.222 24 R C 2.337 178.751 176.300 0.190 0.000 1.088 24 R CA 1.204 57.370 56.100 0.111 0.000 0.984 24 R CB -0.248 30.091 30.300 0.065 0.000 0.884 24 R HN 0.264 nan 8.270 nan 0.000 0.447 25 A N 0.790 123.692 122.820 0.136 0.000 1.902 25 A HA -0.202 4.117 4.320 -0.002 0.000 0.217 25 A C 2.015 179.589 177.584 -0.016 0.000 1.181 25 A CA 1.639 53.754 52.037 0.131 0.000 0.623 25 A CB -0.495 18.621 19.000 0.194 0.000 0.818 25 A HN 0.329 nan 8.150 nan 0.000 0.443 26 K N -1.615 118.772 120.400 -0.023 0.000 2.032 26 K HA -0.224 4.095 4.320 -0.002 0.000 0.209 26 K C 1.973 178.436 176.600 -0.229 0.000 1.048 26 K CA 1.916 57.996 56.287 -0.346 0.000 0.927 26 K CB -0.415 32.068 32.500 -0.028 0.000 0.712 26 K HN 0.553 nan 8.250 nan 0.000 0.441 27 Y N 1.421 121.655 120.300 -0.111 0.000 2.145 27 Y HA -0.207 4.342 4.550 -0.002 0.000 0.286 27 Y C 1.824 177.751 175.900 0.045 0.000 1.145 27 Y CA 1.675 59.756 58.100 -0.032 0.000 1.148 27 Y CB -0.194 38.279 38.460 0.023 0.000 0.981 27 Y HN 0.028 nan 8.280 nan 0.000 0.507 28 I N 0.316 120.952 120.570 0.109 0.000 2.127 28 I HA -0.359 3.810 4.170 -0.002 0.000 0.241 28 I C 2.739 178.867 176.117 0.017 0.000 1.075 28 I CA 1.424 62.802 61.300 0.129 0.000 1.334 28 I CB -0.865 37.190 38.000 0.092 0.000 1.040 28 I HN 0.358 nan 8.210 nan 0.000 0.405 29 A N 0.321 123.041 122.820 -0.166 0.000 1.908 29 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 29 A C 2.207 179.671 177.584 -0.199 0.000 1.181 29 A CA 1.941 53.846 52.037 -0.221 0.000 0.627 29 A CB -0.646 18.036 19.000 -0.530 0.000 0.818 29 A HN 0.490 nan 8.150 nan 0.000 0.445 30 E N -1.270 118.764 120.200 -0.276 0.000 2.152 30 E HA -0.085 4.264 4.350 -0.002 0.000 0.192 30 E C 1.879 178.326 176.600 -0.255 0.000 0.983 30 E CA 1.432 57.693 56.400 -0.231 0.000 0.818 30 E CB -0.132 29.440 29.700 -0.215 0.000 0.758 30 E HN 0.600 nan 8.360 nan 0.000 0.467 31 T N -0.323 114.005 114.554 -0.377 0.000 3.009 31 T HA 0.030 4.379 4.350 -0.002 0.000 0.258 31 T C 1.029 175.362 174.700 -0.612 0.000 1.063 31 T CA 0.687 62.425 62.100 -0.603 0.000 1.139 31 T CB 0.041 68.280 68.868 -1.048 0.000 0.890 31 T HN 0.075 nan 8.240 nan 0.000 0.471 32 F N -0.296 119.557 119.950 -0.161 0.000 2.727 32 F HA 0.444 4.971 4.527 -0.001 0.000 0.302 32 F C 0.028 175.873 175.800 0.076 0.000 1.107 32 F CA -0.448 57.533 58.000 -0.031 0.000 1.277 32 F CB 0.500 39.435 39.000 -0.107 0.000 1.079 32 F HN -0.024 nan 8.300 nan 0.000 0.594 33 L N 0.500 121.811 121.223 0.147 0.000 2.334 33 L HA 0.412 4.751 4.340 -0.002 0.000 0.273 33 L C -0.009 176.897 176.870 0.061 0.000 1.013 33 L CA -1.014 53.907 54.840 0.134 0.000 0.816 33 L CB 1.180 43.296 42.059 0.096 0.000 1.278 33 L HN -0.125 nan 8.230 nan 0.000 0.431 34 E N 1.046 121.286 120.200 0.066 0.000 2.232 34 E HA 0.258 4.607 4.350 -0.002 0.000 0.265 34 E C -0.770 175.857 176.600 0.045 0.000 1.001 34 E CA -0.548 55.873 56.400 0.035 0.000 0.870 34 E CB 0.730 30.444 29.700 0.023 0.000 1.175 34 E HN 0.495 nan 8.360 nan 0.000 0.407 35 D N 0.182 120.602 120.400 0.035 0.000 2.697 35 D HA -0.161 4.478 4.640 -0.002 0.000 0.238 35 D C -0.186 176.152 176.300 0.064 0.000 1.152 35 D CA 0.639 54.665 54.000 0.043 0.000 0.666 35 D CB -1.570 39.255 40.800 0.041 0.000 1.037 35 D HN 0.226 nan 8.370 nan 0.000 0.423 36 V N -0.896 119.058 119.914 0.067 0.000 2.509 36 V HA 0.616 4.735 4.120 -0.002 0.000 0.284 36 V C 0.283 176.458 176.094 0.135 0.000 1.047 36 V CA 0.246 62.610 62.300 0.105 0.000 0.952 36 V CB 2.072 33.943 31.823 0.079 0.000 0.988 36 V HN 0.151 nan 8.190 nan 0.000 0.469 37 T N 6.013 120.671 114.554 0.175 0.000 2.841 37 T HA 0.314 4.663 4.350 -0.002 0.000 0.283 37 T C -0.647 174.147 174.700 0.156 0.000 1.000 37 T CA -0.250 61.942 62.100 0.153 0.000 0.977 37 T CB 1.076 70.019 68.868 0.124 0.000 0.979 37 T HN 1.029 nan 8.240 nan 0.000 0.446 38 C N 5.752 125.079 119.300 0.045 0.000 2.349 38 C HA 0.411 4.870 4.460 -0.002 0.000 0.348 38 C C 1.257 176.082 174.990 -0.275 0.000 1.223 38 C CA -0.628 58.172 59.018 -0.362 0.000 1.746 38 C CB -2.010 25.521 27.740 -0.349 0.000 2.360 38 C HN 1.008 nan 8.230 nan 0.000 0.533 39 Y N 3.725 123.871 120.300 -0.258 0.000 2.449 39 Y HA 0.401 4.951 4.550 -0.002 0.000 0.254 39 Y C 0.405 176.205 175.900 -0.166 0.000 1.140 39 Y CA -0.492 57.508 58.100 -0.166 0.000 1.272 39 Y CB -0.560 37.813 38.460 -0.145 0.000 1.114 39 Y HN 0.603 nan 8.280 nan 0.000 0.525 40 N N 0.324 118.863 118.700 -0.269 0.000 2.287 40 N HA 0.261 5.000 4.740 -0.002 0.000 0.289 40 N C -1.017 174.370 175.510 -0.206 0.000 1.066 40 N CA -0.451 52.527 53.050 -0.120 0.000 0.841 40 N CB 1.245 39.711 38.487 -0.035 0.000 1.599 40 N HN 0.141 nan 8.380 nan 0.000 0.476 41 N N 1.971 120.618 118.700 -0.088 0.000 2.160 41 N HA 0.129 4.868 4.740 -0.002 0.000 0.226 41 N C -0.901 174.603 175.510 -0.010 0.000 1.256 41 N CA 0.068 53.074 53.050 -0.072 0.000 0.890 41 N CB 0.924 39.375 38.487 -0.060 0.000 1.116 41 N HN 0.283 nan 8.380 nan 0.000 0.517 42 V N 2.039 121.972 119.914 0.030 0.000 2.599 42 V HA 0.034 4.153 4.120 -0.002 0.000 0.300 42 V C 1.190 177.341 176.094 0.096 0.000 1.034 42 V CA 0.319 62.662 62.300 0.072 0.000 1.115 42 V CB 0.328 32.216 31.823 0.107 0.000 0.934 42 V HN 0.416 nan 8.190 nan 0.000 0.485 43 R N 2.853 123.405 120.500 0.087 0.000 3.863 43 R HA -0.224 4.115 4.340 -0.002 0.000 0.313 43 R C 1.295 177.628 176.300 0.055 0.000 1.202 43 R CA 0.634 56.788 56.100 0.089 0.000 0.852 43 R CB -1.848 28.543 30.300 0.152 0.000 1.292 43 R HN 1.526 nan 8.270 nan 0.000 0.519 44 G N 0.366 109.183 108.800 0.027 0.000 2.269 44 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.277 44 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.277 44 G C 0.128 175.016 174.900 -0.019 0.000 1.008 44 G CA 0.733 45.834 45.100 0.000 0.000 0.774 44 G HN 0.291 nan 8.290 nan 0.000 0.511 45 M N 1.285 120.874 119.600 -0.017 0.000 3.213 45 M HA 0.504 4.984 4.480 -0.002 0.000 0.275 45 M C 0.736 176.942 176.300 -0.156 0.000 1.424 45 M CA -0.843 54.405 55.300 -0.086 0.000 1.561 45 M CB -0.330 32.212 32.600 -0.096 0.000 1.109 45 M HN 0.171 nan 8.290 nan 0.000 0.552 46 L N 2.322 123.450 121.223 -0.159 0.000 2.540 46 L HA 0.309 4.648 4.340 -0.002 0.000 0.276 46 L C 0.896 177.517 176.870 -0.416 0.000 1.212 46 L CA -0.040 54.616 54.840 -0.308 0.000 0.893 46 L CB -0.147 41.835 42.059 -0.129 0.000 1.138 46 L HN 0.716 nan 8.230 nan 0.000 0.491 47 G N 2.926 111.221 108.800 -0.842 0.000 2.591 47 G HA2 0.708 4.667 3.960 -0.002 0.000 0.306 47 G HA3 0.708 4.667 3.960 -0.002 0.000 0.306 47 G C -1.447 172.442 174.900 -1.685 0.000 1.334 47 G CA -0.356 44.133 45.100 -1.017 0.000 0.981 47 G HN 0.297 nan 8.290 nan 0.000 0.491 48 F N -0.010 119.559 119.950 -0.635 0.000 2.576 48 F HA 0.680 5.206 4.527 -0.002 0.000 0.313 48 F C 0.315 176.164 175.800 0.082 0.000 1.078 48 F CA -0.728 57.104 58.000 -0.280 0.000 0.921 48 F CB 3.070 41.994 39.000 -0.125 0.000 1.232 48 F HN 0.330 nan 8.300 nan 0.000 0.459 49 T N 0.935 115.704 114.554 0.359 0.000 2.861 49 T HA 0.790 5.139 4.350 -0.002 0.000 0.287 49 T C -0.160 174.659 174.700 0.197 0.000 1.003 49 T CA -0.850 61.416 62.100 0.277 0.000 0.977 49 T CB 1.790 70.800 68.868 0.238 0.000 0.996 49 T HN 0.965 nan 8.240 nan 0.000 0.448 50 G N 0.597 109.486 108.800 0.150 0.000 2.749 50 G HA2 0.696 4.655 3.960 -0.002 0.000 0.300 50 G HA3 0.696 4.655 3.960 -0.002 0.000 0.300 50 G C -1.091 173.876 174.900 0.112 0.000 1.352 50 G CA -0.572 44.599 45.100 0.118 0.000 0.789 50 G HN 0.787 nan 8.290 nan 0.000 0.509 51 T N -1.931 112.687 114.554 0.107 0.000 2.829 51 T HA 0.648 4.997 4.350 -0.002 0.000 0.280 51 T C -1.823 172.976 174.700 0.165 0.000 0.999 51 T CA -0.580 61.587 62.100 0.112 0.000 0.983 51 T CB 1.496 70.404 68.868 0.066 0.000 0.968 51 T HN 0.751 nan 8.240 nan 0.000 0.446 52 Y N 3.355 123.672 120.300 0.028 0.000 2.346 52 Y HA 0.438 4.987 4.550 -0.002 0.000 0.332 52 Y C 0.340 176.252 175.900 0.020 0.000 0.985 52 Y CA -0.871 57.247 58.100 0.030 0.000 1.112 52 Y CB 1.217 39.695 38.460 0.030 0.000 1.170 52 Y HN 0.967 nan 8.280 nan 0.000 0.447 53 K N 4.827 124.952 120.400 -0.457 0.000 3.177 53 K HA -0.242 4.077 4.320 -0.002 0.000 0.266 53 K C 0.899 177.432 176.600 -0.110 0.000 0.937 53 K CA 1.096 57.195 56.287 -0.314 0.000 0.702 53 K CB -1.549 30.721 32.500 -0.382 0.000 1.365 53 K HN 1.318 nan 8.250 nan 0.000 0.466 54 G N -0.574 108.189 108.800 -0.063 0.000 2.184 54 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.264 54 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.264 54 G C -0.132 174.775 174.900 0.012 0.000 0.975 54 G CA 0.839 45.927 45.100 -0.020 0.000 0.642 54 G HN 0.283 nan 8.290 nan 0.000 0.536 55 K N 0.342 120.765 120.400 0.037 0.000 2.345 55 K HA 0.622 4.941 4.320 -0.002 0.000 0.255 55 K C 0.367 177.017 176.600 0.083 0.000 0.934 55 K CA -0.898 55.425 56.287 0.060 0.000 0.801 55 K CB 0.783 33.328 32.500 0.076 0.000 1.137 55 K HN 0.092 nan 8.250 nan 0.000 0.424 56 R N 1.429 121.968 120.500 0.066 0.000 2.491 56 R HA 0.361 4.700 4.340 -0.002 0.000 0.283 56 R C -0.536 175.809 176.300 0.075 0.000 1.072 56 R CA -0.363 55.779 56.100 0.071 0.000 1.048 56 R CB 0.702 31.035 30.300 0.054 0.000 0.983 56 R HN 0.395 nan 8.270 nan 0.000 0.450 57 V N 1.130 121.095 119.914 0.086 0.000 3.048 57 V HA 0.415 4.534 4.120 -0.002 0.000 0.303 57 V C -0.890 175.259 176.094 0.093 0.000 1.214 57 V CA -0.465 61.879 62.300 0.073 0.000 0.984 57 V CB 2.873 34.731 31.823 0.059 0.000 1.054 57 V HN 0.861 nan 8.190 nan 0.000 0.430 58 S N 2.969 118.725 115.700 0.093 0.000 2.664 58 S HA 0.912 5.381 4.470 -0.002 0.000 0.304 58 S C -1.030 173.643 174.600 0.122 0.000 1.099 58 S CA -0.627 57.668 58.200 0.158 0.000 1.003 58 S CB 1.951 65.265 63.200 0.191 0.000 1.092 58 S HN 0.831 nan 8.310 nan 0.000 0.525 59 V N 2.015 122.030 119.914 0.167 0.000 2.623 59 V HA 0.639 4.758 4.120 -0.002 0.000 0.304 59 V C -1.018 175.153 176.094 0.129 0.000 1.054 59 V CA -0.667 61.705 62.300 0.120 0.000 0.882 59 V CB 1.555 33.441 31.823 0.106 0.000 1.002 59 V HN 0.789 nan 8.190 nan 0.000 0.424 60 Q N 2.698 122.541 119.800 0.072 0.000 2.263 60 Q HA 0.650 4.989 4.340 -0.002 0.000 0.266 60 Q C -0.100 175.860 176.000 -0.066 0.000 1.002 60 Q CA 0.003 55.806 55.803 0.000 0.000 0.790 60 Q CB 1.958 30.729 28.738 0.054 0.000 1.272 60 Q HN 1.065 nan 8.270 nan 0.000 0.435 61 G N 1.493 110.220 108.800 -0.121 0.000 2.353 61 G HA2 0.269 4.228 3.960 -0.002 0.000 0.239 61 G HA3 0.269 4.228 3.960 -0.002 0.000 0.239 61 G C 0.577 175.242 174.900 -0.391 0.000 1.295 61 G CA 0.376 45.371 45.100 -0.175 0.000 0.884 61 G HN 0.820 nan 8.290 nan 0.000 0.537 62 T N -0.708 113.686 114.554 -0.268 0.000 3.010 62 T HA 0.474 4.823 4.350 -0.002 0.000 0.257 62 T C 1.419 176.072 174.700 -0.078 0.000 1.020 62 T CA 0.972 62.917 62.100 -0.258 0.000 0.938 62 T CB -0.091 68.768 68.868 -0.015 0.000 1.049 62 T HN 2.174 nan 8.240 nan 0.000 0.522 63 G N 2.140 110.893 108.800 -0.078 0.000 2.697 63 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.240 63 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.240 63 G C -0.478 174.432 174.900 0.016 0.000 1.346 63 G CA -0.115 44.986 45.100 0.001 0.000 0.887 63 G HN 0.630 nan 8.290 nan 0.000 0.569 64 M N 1.090 120.699 119.600 0.015 0.000 2.227 64 M HA 0.579 5.058 4.480 -0.002 0.000 0.335 64 M C 0.547 176.859 176.300 0.021 0.000 1.053 64 M CA 0.573 55.874 55.300 0.003 0.000 0.973 64 M CB 1.446 34.024 32.600 -0.036 0.000 1.623 64 M HN 2.491 nan 8.290 nan 0.000 0.434 65 G N 1.045 109.861 108.800 0.027 0.000 2.650 65 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.686 65 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.686 65 G C 0.054 174.977 174.900 0.038 0.000 1.205 65 G CA -0.804 44.315 45.100 0.032 0.000 0.781 65 G HN 0.538 nan 8.290 nan 0.000 0.648 66 V N 1.879 121.813 119.914 0.034 0.000 2.250 66 V HA -0.201 3.918 4.120 -0.002 0.000 0.253 66 V C 0.631 176.745 176.094 0.035 0.000 1.065 66 V CA 3.119 65.440 62.300 0.036 0.000 1.039 66 V CB -1.102 30.741 31.823 0.033 0.000 0.647 66 V HN 0.695 nan 8.190 nan 0.000 0.446 67 P HA -0.089 nan 4.420 nan 0.000 0.219 67 P C 2.040 179.337 177.300 -0.004 0.000 1.150 67 P CA 1.725 64.829 63.100 0.008 0.000 0.814 67 P CB -0.024 31.679 31.700 0.005 0.000 0.787 68 S N -0.873 114.842 115.700 0.025 0.000 2.335 68 S HA -0.095 4.374 4.470 -0.002 0.000 0.217 68 S C 1.848 176.533 174.600 0.142 0.000 1.032 68 S CA 0.676 58.913 58.200 0.062 0.000 0.985 68 S CB -1.019 62.247 63.200 0.109 0.000 0.896 68 S HN -0.017 nan 8.310 nan 0.000 0.445 69 I N 1.159 121.817 120.570 0.146 0.000 2.264 69 I HA -0.192 3.977 4.170 -0.002 0.000 0.248 69 I C 2.021 178.224 176.117 0.143 0.000 1.111 69 I CA 1.475 62.881 61.300 0.176 0.000 1.382 69 I CB -0.240 37.827 38.000 0.111 0.000 1.060 69 I HN 0.285 nan 8.210 nan 0.000 0.418 70 S N 0.917 116.663 115.700 0.077 0.000 2.368 70 S HA -0.165 4.304 4.470 -0.002 0.000 0.225 70 S C 1.869 176.478 174.600 0.015 0.000 1.030 70 S CA 1.549 59.784 58.200 0.058 0.000 0.999 70 S CB -0.392 62.829 63.200 0.036 0.000 0.844 70 S HN 0.438 nan 8.310 nan 0.000 0.459 71 I N 0.270 120.785 120.570 -0.091 0.000 2.127 71 I HA -0.271 3.898 4.170 -0.002 0.000 0.241 71 I C 2.101 178.070 176.117 -0.247 0.000 1.075 71 I CA 1.674 62.815 61.300 -0.266 0.000 1.334 71 I CB -0.392 37.248 38.000 -0.600 0.000 1.040 71 I HN 0.287 nan 8.210 nan 0.000 0.405 72 Y N -0.366 119.933 120.300 -0.003 0.000 2.181 72 Y HA -0.220 4.329 4.550 -0.002 0.000 0.288 72 Y C 2.527 178.476 175.900 0.081 0.000 1.146 72 Y CA 1.206 59.335 58.100 0.047 0.000 1.164 72 Y CB -0.605 37.878 38.460 0.038 0.000 0.982 72 Y HN -0.074 nan 8.280 nan 0.000 0.515 73 V N 0.266 120.308 119.914 0.213 0.000 2.343 73 V HA -0.316 3.803 4.120 -0.002 0.000 0.247 73 V C 1.666 177.850 176.094 0.149 0.000 1.051 73 V CA 2.203 64.611 62.300 0.179 0.000 1.036 73 V CB -0.781 31.147 31.823 0.175 0.000 0.654 73 V HN 0.445 nan 8.190 nan 0.000 0.451 74 N N -0.110 118.665 118.700 0.126 0.000 2.069 74 N HA -0.206 4.534 4.740 -0.002 0.000 0.191 74 N C 1.876 177.397 175.510 0.019 0.000 1.031 74 N CA 1.786 54.889 53.050 0.088 0.000 0.852 74 N CB -0.118 38.419 38.487 0.082 0.000 1.018 74 N HN 0.591 nan 8.380 nan 0.000 0.423 75 E N 0.331 120.571 120.200 0.068 0.000 2.072 75 E HA -0.100 4.249 4.350 -0.002 0.000 0.190 75 E C 2.034 178.738 176.600 0.174 0.000 0.982 75 E CA 0.638 57.096 56.400 0.096 0.000 0.803 75 E CB -0.095 29.702 29.700 0.163 0.000 0.755 75 E HN 0.338 nan 8.360 nan 0.000 0.453 76 L N 0.859 122.219 121.223 0.228 0.000 2.042 76 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 76 L C 2.455 179.409 176.870 0.141 0.000 1.076 76 L CA 1.103 56.091 54.840 0.246 0.000 0.749 76 L CB -0.388 41.778 42.059 0.179 0.000 0.893 76 L HN 0.160 nan 8.230 nan 0.000 0.432 77 I N -1.034 119.570 120.570 0.056 0.000 2.162 77 I HA -0.267 3.902 4.170 -0.002 0.000 0.238 77 I C 2.586 178.626 176.117 -0.127 0.000 1.076 77 I CA 1.148 62.429 61.300 -0.031 0.000 1.353 77 I CB -0.164 37.796 38.000 -0.067 0.000 1.063 77 I HN 0.218 nan 8.210 nan 0.000 0.408 78 Q N 0.191 119.868 119.800 -0.205 0.000 2.137 78 Q HA -0.029 4.310 4.340 -0.002 0.000 0.198 78 Q C 2.251 178.128 176.000 -0.205 0.000 0.960 78 Q CA 1.374 57.023 55.803 -0.255 0.000 0.847 78 Q CB 0.147 28.703 28.738 -0.302 0.000 0.915 78 Q HN 0.275 nan 8.270 nan 0.000 0.448 79 S N -1.300 114.265 115.700 -0.226 0.000 2.470 79 S HA 0.079 4.548 4.470 -0.002 0.000 0.222 79 S C 0.314 174.543 174.600 -0.618 0.000 1.024 79 S CA 0.240 58.173 58.200 -0.445 0.000 0.931 79 S CB 0.178 63.013 63.200 -0.609 0.000 0.791 79 S HN 0.373 nan 8.310 nan 0.000 0.513 80 Y N 0.339 120.604 120.300 -0.058 0.000 2.500 80 Y HA 0.377 4.926 4.550 -0.002 0.000 0.246 80 Y C 1.541 177.408 175.900 -0.055 0.000 1.146 80 Y CA -0.263 57.799 58.100 -0.064 0.000 1.230 80 Y CB 0.335 38.747 38.460 -0.079 0.000 1.214 80 Y HN 0.232 nan 8.280 nan 0.000 0.526 81 G N 0.825 109.650 108.800 0.041 0.000 2.160 81 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.251 81 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.251 81 G C -0.036 174.887 174.900 0.038 0.000 1.008 81 G CA 0.265 45.377 45.100 0.019 0.000 0.724 81 G HN 0.124 nan 8.290 nan 0.000 0.514 82 V N 0.363 120.312 119.914 0.059 0.000 2.715 82 V HA 0.342 4.461 4.120 -0.002 0.000 0.299 82 V C 1.298 177.424 176.094 0.053 0.000 1.054 82 V CA 0.526 62.861 62.300 0.059 0.000 1.077 82 V CB 1.549 33.418 31.823 0.076 0.000 0.972 82 V HN 0.302 nan 8.190 nan 0.000 0.484 83 K N 2.003 122.432 120.400 0.048 0.000 2.403 83 K HA 0.272 4.591 4.320 -0.002 0.000 0.199 83 K C 0.025 176.653 176.600 0.046 0.000 1.199 83 K CA 0.266 56.580 56.287 0.046 0.000 0.924 83 K CB 0.423 32.944 32.500 0.035 0.000 1.137 83 K HN 0.559 nan 8.250 nan 0.000 0.510 84 N N 1.356 120.081 118.700 0.042 0.000 2.399 84 N HA 0.345 5.084 4.740 -0.002 0.000 0.280 84 N C -1.140 174.397 175.510 0.045 0.000 1.008 84 N CA -0.392 52.680 53.050 0.037 0.000 0.894 84 N CB 2.070 40.570 38.487 0.022 0.000 1.273 84 N HN -0.121 nan 8.380 nan 0.000 0.486 85 L N 2.980 124.237 121.223 0.058 0.000 2.376 85 L HA 0.601 4.940 4.340 -0.002 0.000 0.275 85 L C -0.293 176.622 176.870 0.076 0.000 0.987 85 L CA -0.276 54.608 54.840 0.073 0.000 0.828 85 L CB 1.846 43.967 42.059 0.103 0.000 1.249 85 L HN 0.391 nan 8.230 nan 0.000 0.409 86 I N 2.770 123.373 120.570 0.054 0.000 2.439 86 I HA 0.432 4.601 4.170 -0.002 0.000 0.285 86 I C -0.087 176.055 176.117 0.042 0.000 1.021 86 I CA -0.759 60.571 61.300 0.050 0.000 1.091 86 I CB 1.910 39.912 38.000 0.004 0.000 1.242 86 I HN 0.613 nan 8.210 nan 0.000 0.439 87 R N 6.405 126.946 120.500 0.068 0.000 2.389 87 R HA 0.537 4.876 4.340 -0.002 0.000 0.295 87 R C -0.977 175.333 176.300 0.018 0.000 1.075 87 R CA -0.238 55.889 56.100 0.045 0.000 1.005 87 R CB 1.031 31.360 30.300 0.049 0.000 0.987 87 R HN 0.527 nan 8.270 nan 0.000 0.452 88 V N 1.526 121.443 119.914 0.006 0.000 2.914 88 V HA 1.035 5.154 4.120 -0.002 0.000 0.314 88 V C 0.114 176.246 176.094 0.062 0.000 1.084 88 V CA 0.098 62.391 62.300 -0.012 0.000 0.963 88 V CB 1.404 33.166 31.823 -0.103 0.000 1.025 88 V HN 1.034 nan 8.190 nan 0.000 0.432 89 G N 2.006 110.872 108.800 0.109 0.000 2.367 89 G HA2 0.564 4.523 3.960 -0.002 0.000 0.272 89 G HA3 0.564 4.523 3.960 -0.002 0.000 0.272 89 G C -0.459 174.545 174.900 0.173 0.000 1.271 89 G CA 0.195 45.406 45.100 0.186 0.000 0.893 89 G HN 1.735 nan 8.290 nan 0.000 0.485 90 T N -2.573 112.051 114.554 0.117 0.000 2.949 90 T HA 0.771 5.120 4.350 -0.002 0.000 0.287 90 T C 0.196 174.925 174.700 0.047 0.000 1.034 90 T CA 0.037 62.188 62.100 0.086 0.000 1.018 90 T CB 1.262 70.166 68.868 0.060 0.000 1.135 90 T HN 2.226 nan 8.240 nan 0.000 0.532 91 C N -0.914 118.404 119.300 0.030 0.000 3.173 91 C HA 0.956 5.415 4.460 -0.002 0.000 0.310 91 C C 0.428 175.401 174.990 -0.029 0.000 1.306 91 C CA -0.754 58.264 59.018 0.001 0.000 1.426 91 C CB 0.823 28.561 27.740 -0.003 0.000 1.800 91 C HN 1.326 nan 8.230 nan 0.000 0.470 92 G N 1.105 109.859 108.800 -0.076 0.000 2.329 92 G HA2 0.661 4.620 3.960 -0.002 0.000 0.309 92 G HA3 0.661 4.620 3.960 -0.002 0.000 0.309 92 G C 0.158 174.945 174.900 -0.189 0.000 1.110 92 G CA 0.223 45.238 45.100 -0.142 0.000 0.923 92 G HN 1.592 nan 8.290 nan 0.000 0.430 93 A N 2.255 124.939 122.820 -0.227 0.000 2.425 93 A HA 0.549 4.868 4.320 -0.002 0.000 0.249 93 A C 1.130 178.354 177.584 -0.600 0.000 1.084 93 A CA -0.180 51.676 52.037 -0.301 0.000 0.781 93 A CB 0.211 19.108 19.000 -0.171 0.000 1.019 93 A HN 1.229 nan 8.150 nan 0.000 0.490 94 I N -1.915 118.472 120.570 -0.304 0.000 4.592 94 I HA 0.224 4.393 4.170 -0.002 0.000 0.329 94 I C 0.687 176.910 176.117 0.177 0.000 1.309 94 I CA -0.249 61.014 61.300 -0.062 0.000 1.243 94 I CB -0.091 37.972 38.000 0.105 0.000 1.241 94 I HN 0.521 nan 8.210 nan 0.000 0.434 95 Q N 3.700 123.586 119.800 0.142 0.000 2.299 95 Q HA 0.119 4.458 4.340 -0.002 0.000 0.246 95 Q C 0.861 177.045 176.000 0.307 0.000 0.935 95 Q CA 0.155 56.071 55.803 0.188 0.000 0.887 95 Q CB 1.978 30.790 28.738 0.122 0.000 1.223 95 Q HN 0.567 nan 8.270 nan 0.000 0.439 96 K N 2.242 122.767 120.400 0.208 0.000 2.097 96 K HA -0.120 4.199 4.320 -0.002 0.000 0.205 96 K C 0.253 176.911 176.600 0.097 0.000 1.050 96 K CA 1.559 57.940 56.287 0.157 0.000 0.938 96 K CB 0.220 32.762 32.500 0.070 0.000 0.718 96 K HN 0.383 nan 8.250 nan 0.000 0.442 97 D N 1.199 121.658 120.400 0.098 0.000 2.339 97 D HA 0.070 4.709 4.640 -0.002 0.000 0.217 97 D C -0.125 176.237 176.300 0.102 0.000 1.050 97 D CA 0.100 54.144 54.000 0.072 0.000 0.856 97 D CB 0.433 41.264 40.800 0.051 0.000 0.922 97 D HN -0.023 nan 8.370 nan 0.000 0.518 98 V N 2.081 122.092 119.914 0.162 0.000 2.583 98 V HA 0.138 4.257 4.120 -0.002 0.000 0.287 98 V C 0.548 176.773 176.094 0.219 0.000 1.051 98 V CA -0.237 62.169 62.300 0.176 0.000 1.010 98 V CB 1.451 33.373 31.823 0.164 0.000 0.988 98 V HN -0.120 nan 8.190 nan 0.000 0.478 99 K N 2.738 123.237 120.400 0.164 0.000 2.281 99 K HA 0.579 4.898 4.320 -0.002 0.000 0.242 99 K C -0.422 176.252 176.600 0.123 0.000 0.971 99 K CA -0.793 55.577 56.287 0.138 0.000 0.834 99 K CB 2.133 34.693 32.500 0.101 0.000 1.181 99 K HN 0.544 nan 8.250 nan 0.000 0.435 100 V N -0.290 119.684 119.914 0.101 0.000 2.901 100 V HA 0.061 4.180 4.120 -0.002 0.000 0.307 100 V C 0.745 176.871 176.094 0.054 0.000 1.084 100 V CA 0.124 62.468 62.300 0.072 0.000 1.184 100 V CB -0.353 31.503 31.823 0.055 0.000 0.941 100 V HN 0.854 nan 8.190 nan 0.000 0.493 101 R N -0.529 120.001 120.500 0.050 0.000 3.749 101 R HA -0.146 4.193 4.340 -0.002 0.000 0.476 101 R C 0.121 176.447 176.300 0.044 0.000 0.814 101 R CA 1.500 57.623 56.100 0.039 0.000 1.494 101 R CB -1.784 28.522 30.300 0.010 0.000 2.164 101 R HN 0.959 nan 8.270 nan 0.000 0.473 102 D N 0.629 121.072 120.400 0.072 0.000 2.400 102 D HA 0.198 4.838 4.640 -0.002 0.000 0.238 102 D C 0.139 176.489 176.300 0.084 0.000 1.157 102 D CA 0.380 54.442 54.000 0.103 0.000 0.889 102 D CB 0.899 41.776 40.800 0.129 0.000 1.199 102 D HN 0.051 nan 8.370 nan 0.000 0.436 103 V N 1.657 121.624 119.914 0.088 0.000 2.384 103 V HA 0.371 4.490 4.120 -0.002 0.000 0.287 103 V C -0.828 175.313 176.094 0.078 0.000 1.020 103 V CA -0.809 61.532 62.300 0.068 0.000 0.850 103 V CB 1.039 32.886 31.823 0.040 0.000 0.987 103 V HN 0.248 nan 8.190 nan 0.000 0.436 104 I N 7.490 128.100 120.570 0.067 0.000 2.325 104 I HA 0.438 4.607 4.170 -0.002 0.000 0.291 104 I C 0.117 176.278 176.117 0.073 0.000 1.019 104 I CA -0.457 60.885 61.300 0.070 0.000 1.302 104 I CB 1.050 39.082 38.000 0.053 0.000 1.401 104 I HN 0.579 nan 8.210 nan 0.000 0.485 105 I N 5.624 126.251 120.570 0.093 0.000 2.359 105 I HA 0.361 4.530 4.170 -0.002 0.000 0.284 105 I C 0.545 176.735 176.117 0.120 0.000 1.018 105 I CA -0.578 60.786 61.300 0.107 0.000 1.173 105 I CB 1.504 39.577 38.000 0.122 0.000 1.326 105 I HN 0.630 nan 8.210 nan 0.000 0.462 106 A N 6.522 129.430 122.820 0.147 0.000 2.404 106 A HA 0.242 4.561 4.320 -0.002 0.000 0.273 106 A C 0.907 178.661 177.584 0.284 0.000 1.144 106 A CA -0.259 51.879 52.037 0.169 0.000 0.806 106 A CB 0.470 19.515 19.000 0.075 0.000 1.080 106 A HN 0.939 nan 8.150 nan 0.000 0.509 107 M N 3.073 122.791 119.600 0.195 0.000 2.248 107 M HA 0.045 4.524 4.480 -0.002 0.000 0.265 107 M C 0.541 176.977 176.300 0.227 0.000 1.079 107 M CA 1.937 57.338 55.300 0.167 0.000 1.150 107 M CB 0.201 32.855 32.600 0.089 0.000 1.366 107 M HN 0.713 nan 8.290 nan 0.000 0.433 108 T N -1.267 113.409 114.554 0.203 0.000 2.696 108 T HA 0.837 5.186 4.350 -0.002 0.000 0.291 108 T C -1.326 173.424 174.700 0.082 0.000 1.095 108 T CA -0.636 61.575 62.100 0.185 0.000 1.026 108 T CB 1.544 70.453 68.868 0.067 0.000 1.390 108 T HN 0.192 nan 8.240 nan 0.000 0.513 109 A N -0.059 122.782 122.820 0.035 0.000 2.455 109 A HA 0.696 5.015 4.320 -0.002 0.000 0.300 109 A C -0.225 177.364 177.584 0.008 0.000 1.040 109 A CA -0.823 51.205 52.037 -0.015 0.000 0.697 109 A CB 0.734 19.680 19.000 -0.090 0.000 1.265 109 A HN 1.060 nan 8.150 nan 0.000 0.407 110 C N 0.283 119.587 119.300 0.006 0.000 2.403 110 C HA 0.942 5.401 4.460 -0.002 0.000 0.361 110 C C 0.911 175.910 174.990 0.016 0.000 1.274 110 C CA -0.214 58.812 59.018 0.014 0.000 2.433 110 C CB 1.128 28.871 27.740 0.006 0.000 2.323 110 C HN 0.960 nan 8.230 nan 0.000 0.614 111 T N -0.328 114.242 114.554 0.027 0.000 2.942 111 T HA 0.320 4.669 4.350 -0.002 0.000 0.327 111 T C -0.440 174.277 174.700 0.030 0.000 1.360 111 T CA -0.354 61.763 62.100 0.029 0.000 1.055 111 T CB 1.112 70.008 68.868 0.046 0.000 1.261 111 T HN 0.823 nan 8.240 nan 0.000 0.485 112 D N 1.302 121.716 120.400 0.024 0.000 2.340 112 D HA 0.183 4.822 4.640 -0.002 0.000 0.217 112 D C 0.825 177.144 176.300 0.031 0.000 1.081 112 D CA -0.165 53.849 54.000 0.024 0.000 0.842 112 D CB 0.187 40.996 40.800 0.016 0.000 0.934 112 D HN 0.282 nan 8.370 nan 0.000 0.511 113 S N 0.174 115.897 115.700 0.038 0.000 2.585 113 S HA 0.079 4.548 4.470 -0.002 0.000 0.273 113 S C 0.791 175.420 174.600 0.049 0.000 1.339 113 S CA -0.445 57.779 58.200 0.041 0.000 1.028 113 S CB 0.858 64.084 63.200 0.043 0.000 0.906 113 S HN 0.108 nan 8.310 nan 0.000 0.528 114 N N 2.541 121.265 118.700 0.040 0.000 2.280 114 N HA 0.065 4.804 4.740 -0.002 0.000 0.192 114 N C 1.678 177.209 175.510 0.036 0.000 1.109 114 N CA 0.740 53.814 53.050 0.040 0.000 0.855 114 N CB -0.372 38.132 38.487 0.027 0.000 0.974 114 N HN 0.812 nan 8.380 nan 0.000 0.482 115 M N -1.126 118.495 119.600 0.034 0.000 2.106 115 M HA -0.153 4.326 4.480 -0.002 0.000 0.259 115 M C 1.052 177.353 176.300 0.002 0.000 1.068 115 M CA 1.889 57.197 55.300 0.013 0.000 1.100 115 M CB -0.490 32.122 32.600 0.021 0.000 1.351 115 M HN 0.022 nan 8.290 nan 0.000 0.404 116 N N -0.581 118.162 118.700 0.071 0.000 2.336 116 N HA 0.047 4.786 4.740 -0.002 0.000 0.177 116 N C 1.797 177.413 175.510 0.176 0.000 1.018 116 N CA 0.169 53.300 53.050 0.134 0.000 0.878 116 N CB 0.059 38.719 38.487 0.289 0.000 0.997 116 N HN 0.252 nan 8.380 nan 0.000 0.433 117 R N 1.278 121.869 120.500 0.152 0.000 2.117 117 R HA -0.094 4.245 4.340 -0.002 0.000 0.243 117 R C 2.076 178.419 176.300 0.071 0.000 1.143 117 R CA 0.735 56.920 56.100 0.143 0.000 0.968 117 R CB -1.032 29.330 30.300 0.103 0.000 0.863 117 R HN 0.351 nan 8.270 nan 0.000 0.444 118 L N 0.458 121.684 121.223 0.006 0.000 2.046 118 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 118 L C 1.854 178.642 176.870 -0.137 0.000 1.077 118 L CA 1.633 56.446 54.840 -0.046 0.000 0.747 118 L CB -0.407 41.621 42.059 -0.052 0.000 0.896 118 L HN 0.231 nan 8.230 nan 0.000 0.432 119 T N -0.830 113.561 114.554 -0.272 0.000 2.857 119 T HA -0.083 4.267 4.350 -0.002 0.000 0.266 119 T C 0.388 174.617 174.700 -0.785 0.000 1.048 119 T CA 0.917 62.636 62.100 -0.635 0.000 1.139 119 T CB -0.180 68.082 68.868 -1.010 0.000 0.874 119 T HN 0.110 nan 8.240 nan 0.000 0.455 120 F N 2.428 122.336 119.950 -0.070 0.000 2.449 120 F HA 0.350 4.877 4.527 -0.001 0.000 0.329 120 F C -2.625 173.270 175.800 0.157 0.000 1.245 120 F CA -2.977 55.002 58.000 -0.034 0.000 1.193 120 F CB 0.630 39.568 39.000 -0.104 0.000 1.425 120 F HN -0.152 nan 8.300 nan 0.000 0.544 121 P HA 0.142 nan 4.420 nan 0.000 0.267 121 P C 0.970 178.463 177.300 0.321 0.000 1.209 121 P CA 0.986 64.214 63.100 0.214 0.000 0.763 121 P CB 1.178 32.949 31.700 0.117 0.000 0.816 122 G N 1.759 110.687 108.800 0.213 0.000 2.195 122 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.246 122 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.246 122 G C -0.295 174.577 174.900 -0.047 0.000 0.984 122 G CA -0.441 44.698 45.100 0.065 0.000 0.633 122 G HN 0.429 nan 8.290 nan 0.000 0.525 123 F N 1.260 121.274 119.950 0.106 0.000 2.508 123 F HA 0.577 5.103 4.527 -0.002 0.000 0.325 123 F C -0.453 175.415 175.800 0.115 0.000 1.090 123 F CA -1.103 56.959 58.000 0.104 0.000 0.945 123 F CB 1.741 40.819 39.000 0.130 0.000 1.156 123 F HN -0.159 nan 8.300 nan 0.000 0.463 124 D N 2.772 123.320 120.400 0.247 0.000 2.347 124 D HA 0.130 4.769 4.640 -0.002 0.000 0.235 124 D C -0.727 175.690 176.300 0.196 0.000 1.149 124 D CA -0.036 54.075 54.000 0.184 0.000 0.850 124 D CB 0.547 41.399 40.800 0.088 0.000 1.061 124 D HN 0.184 nan 8.370 nan 0.000 0.487 125 F N 2.060 122.037 119.950 0.046 0.000 2.420 125 F HA 0.446 4.973 4.527 -0.001 0.000 0.352 125 F C -0.049 175.743 175.800 -0.014 0.000 1.108 125 F CA -1.097 56.858 58.000 -0.075 0.000 1.162 125 F CB 0.898 39.828 39.000 -0.117 0.000 1.118 125 F HN 0.316 nan 8.300 nan 0.000 0.510 126 A N 8.157 130.583 122.820 -0.657 0.000 2.394 126 A HA 0.576 4.896 4.320 -0.002 0.000 0.333 126 A C -2.661 174.547 177.584 -0.628 0.000 1.397 126 A CA -1.591 50.186 52.037 -0.434 0.000 0.884 126 A CB -0.435 18.410 19.000 -0.258 0.000 1.147 126 A HN 0.515 nan 8.150 nan 0.000 0.505 127 P HA 0.401 nan 4.420 nan 0.000 0.271 127 P C -0.281 177.056 177.300 0.061 0.000 1.216 127 P CA 0.090 63.151 63.100 -0.065 0.000 0.771 127 P CB 1.295 33.167 31.700 0.287 0.000 0.864 128 A N 2.892 125.703 122.820 -0.016 0.000 2.304 128 A HA 0.667 4.986 4.320 -0.002 0.000 0.323 128 A C 0.267 177.657 177.584 -0.323 0.000 1.195 128 A CA -0.659 51.333 52.037 -0.075 0.000 0.826 128 A CB 0.624 19.565 19.000 -0.098 0.000 1.184 128 A HN 0.603 nan 8.150 nan 0.000 0.496 129 A N 2.274 124.782 122.820 -0.519 0.000 2.507 129 A HA 0.321 4.640 4.320 -0.002 0.000 0.235 129 A C 0.543 177.938 177.584 -0.316 0.000 1.070 129 A CA 0.083 51.650 52.037 -0.784 0.000 0.768 129 A CB -0.338 18.431 19.000 -0.385 0.000 1.011 129 A HN 1.014 nan 8.150 nan 0.000 0.502 130 N N 0.690 119.233 118.700 -0.262 0.000 2.452 130 N HA 0.106 4.845 4.740 -0.002 0.000 0.266 130 N C 0.377 175.876 175.510 -0.018 0.000 1.175 130 N CA -0.059 52.938 53.050 -0.088 0.000 0.945 130 N CB 0.002 38.446 38.487 -0.072 0.000 1.063 130 N HN 0.564 nan 8.380 nan 0.000 0.472 131 F N 3.638 123.538 119.950 -0.084 0.000 2.134 131 F HA -0.099 4.427 4.527 -0.001 0.000 0.299 131 F C 1.762 177.542 175.800 -0.034 0.000 1.097 131 F CA 1.609 59.574 58.000 -0.058 0.000 1.264 131 F CB -0.409 38.560 39.000 -0.052 0.000 1.001 131 F HN 0.696 nan 8.300 nan 0.000 0.479 132 D N 0.257 120.564 120.400 -0.155 0.000 2.087 132 D HA -0.232 4.407 4.640 -0.002 0.000 0.192 132 D C 2.393 178.563 176.300 -0.217 0.000 0.993 132 D CA 2.012 55.879 54.000 -0.220 0.000 0.828 132 D CB -0.390 40.375 40.800 -0.058 0.000 0.968 132 D HN 0.369 nan 8.370 nan 0.000 0.448 133 L N 0.137 121.284 121.223 -0.128 0.000 2.043 133 L HA -0.175 4.165 4.340 -0.002 0.000 0.212 133 L C 2.676 179.480 176.870 -0.109 0.000 1.075 133 L CA 0.973 55.757 54.840 -0.093 0.000 0.752 133 L CB -0.536 41.489 42.059 -0.056 0.000 0.891 133 L HN 0.296 nan 8.230 nan 0.000 0.432 134 L N 0.201 121.339 121.223 -0.142 0.000 2.017 134 L HA -0.275 4.064 4.340 -0.002 0.000 0.208 134 L C 2.725 179.517 176.870 -0.130 0.000 1.073 134 L CA 1.714 56.493 54.840 -0.102 0.000 0.745 134 L CB -0.223 41.795 42.059 -0.067 0.000 0.894 134 L HN 0.182 nan 8.230 nan 0.000 0.432 135 K N 0.097 120.285 120.400 -0.353 0.000 2.057 135 K HA -0.231 4.088 4.320 -0.002 0.000 0.207 135 K C 2.091 178.642 176.600 -0.082 0.000 1.049 135 K CA 1.723 57.839 56.287 -0.284 0.000 0.931 135 K CB -0.051 32.082 32.500 -0.611 0.000 0.714 135 K HN 0.256 nan 8.250 nan 0.000 0.440 136 K N 0.001 120.332 120.400 -0.115 0.000 2.032 136 K HA -0.133 4.186 4.320 -0.002 0.000 0.209 136 K C 2.185 178.771 176.600 -0.023 0.000 1.048 136 K CA 1.470 57.724 56.287 -0.055 0.000 0.927 136 K CB -0.227 32.237 32.500 -0.060 0.000 0.712 136 K HN 0.273 nan 8.250 nan 0.000 0.441 137 A N 0.462 123.273 122.820 -0.016 0.000 1.930 137 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 137 A C 2.055 179.651 177.584 0.021 0.000 1.175 137 A CA 1.168 53.203 52.037 -0.003 0.000 0.627 137 A CB -0.652 18.349 19.000 0.002 0.000 0.815 137 A HN 0.438 nan 8.150 nan 0.000 0.443 138 Y N 1.220 121.492 120.300 -0.048 0.000 2.133 138 Y HA -0.207 4.343 4.550 -0.001 0.000 0.287 138 Y C 1.902 177.790 175.900 -0.020 0.000 1.134 138 Y CA 2.034 60.117 58.100 -0.027 0.000 1.133 138 Y CB -0.211 38.232 38.460 -0.028 0.000 0.987 138 Y HN 0.332 nan 8.280 nan 0.000 0.502 139 D N 0.426 120.792 120.400 -0.056 0.000 2.104 139 D HA -0.217 4.422 4.640 -0.002 0.000 0.194 139 D C 2.306 178.523 176.300 -0.138 0.000 0.994 139 D CA 1.660 55.593 54.000 -0.113 0.000 0.830 139 D CB -0.741 40.062 40.800 0.005 0.000 0.959 139 D HN 0.501 nan 8.370 nan 0.000 0.452 140 A N 0.770 123.538 122.820 -0.087 0.000 1.940 140 A HA -0.057 4.262 4.320 -0.002 0.000 0.219 140 A C 2.381 179.910 177.584 -0.092 0.000 1.176 140 A CA 2.199 54.195 52.037 -0.068 0.000 0.631 140 A CB -1.032 17.944 19.000 -0.040 0.000 0.814 140 A HN 0.322 nan 8.150 nan 0.000 0.446 141 G N -0.693 108.028 108.800 -0.131 0.000 2.394 141 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.215 141 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.215 141 G C 1.716 176.520 174.900 -0.160 0.000 1.165 141 G CA 1.879 46.903 45.100 -0.126 0.000 0.784 141 G HN 0.646 nan 8.290 nan 0.000 0.535 142 T N -0.689 113.687 114.554 -0.297 0.000 2.904 142 T HA -0.014 4.335 4.350 -0.002 0.000 0.267 142 T C 2.018 176.636 174.700 -0.136 0.000 1.059 142 T CA 1.509 63.450 62.100 -0.264 0.000 1.137 142 T CB -0.033 68.554 68.868 -0.467 0.000 0.879 142 T HN 0.271 nan 8.240 nan 0.000 0.467 143 E N 1.816 121.944 120.200 -0.120 0.000 2.110 143 E HA -0.077 4.272 4.350 -0.002 0.000 0.193 143 E C 2.102 178.679 176.600 -0.038 0.000 0.988 143 E CA 1.272 57.635 56.400 -0.062 0.000 0.804 143 E CB -0.289 29.381 29.700 -0.050 0.000 0.745 143 E HN 0.603 nan 8.360 nan 0.000 0.458 144 K N -1.890 118.485 120.400 -0.041 0.000 2.366 144 K HA 0.037 4.356 4.320 -0.002 0.000 0.198 144 K C 0.980 177.575 176.600 -0.008 0.000 1.044 144 K CA 0.824 57.100 56.287 -0.018 0.000 0.973 144 K CB 0.147 32.637 32.500 -0.016 0.000 0.767 144 K HN 0.294 nan 8.250 nan 0.000 0.475 145 G N 0.253 109.049 108.800 -0.008 0.000 2.195 145 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.224 145 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.224 145 G C -0.052 174.884 174.900 0.059 0.000 0.990 145 G CA -0.020 45.096 45.100 0.025 0.000 0.639 145 G HN 0.137 nan 8.290 nan 0.000 0.514 146 L N 1.445 122.687 121.223 0.031 0.000 2.485 146 L HA 0.291 4.631 4.340 -0.002 0.000 0.275 146 L C 0.782 177.758 176.870 0.177 0.000 1.207 146 L CA -0.609 54.261 54.840 0.051 0.000 0.855 146 L CB 0.264 42.332 42.059 0.016 0.000 1.114 146 L HN 0.109 nan 8.230 nan 0.000 0.485 147 H N 2.112 121.185 119.070 0.005 0.000 3.205 147 H HA 0.196 4.752 4.556 -0.001 0.000 0.262 147 H C -0.216 175.132 175.328 0.034 0.000 1.333 147 H CA -0.378 55.682 56.048 0.021 0.000 1.499 147 H CB 0.153 29.934 29.762 0.032 0.000 1.609 147 H HN 0.291 nan 8.280 nan 0.000 0.498 148 V N 4.070 124.061 119.914 0.129 0.000 2.465 148 V HA 0.462 4.581 4.120 -0.002 0.000 0.279 148 V C -0.149 176.044 176.094 0.165 0.000 1.045 148 V CA -0.786 61.590 62.300 0.126 0.000 0.938 148 V CB 1.015 32.890 31.823 0.087 0.000 0.986 148 V HN 0.548 nan 8.190 nan 0.000 0.467 149 R N 4.983 125.569 120.500 0.143 0.000 2.437 149 R HA 0.591 4.930 4.340 -0.002 0.000 0.310 149 R C -1.299 175.071 176.300 0.117 0.000 0.955 149 R CA -0.630 55.543 56.100 0.122 0.000 0.851 149 R CB 1.899 32.255 30.300 0.095 0.000 1.161 149 R HN 0.666 nan 8.270 nan 0.000 0.446 150 V N 2.513 122.485 119.914 0.097 0.000 2.370 150 V HA 0.745 4.864 4.120 -0.002 0.000 0.279 150 V C 0.726 176.848 176.094 0.046 0.000 1.029 150 V CA -0.186 62.153 62.300 0.064 0.000 0.870 150 V CB 1.200 33.025 31.823 0.003 0.000 0.984 150 V HN 1.054 nan 8.190 nan 0.000 0.451 151 G N 4.459 113.294 108.800 0.058 0.000 2.364 151 G HA2 0.237 4.196 3.960 -0.002 0.000 0.286 151 G HA3 0.237 4.196 3.960 -0.002 0.000 0.286 151 G C -1.264 173.672 174.900 0.059 0.000 1.241 151 G CA -0.553 44.577 45.100 0.050 0.000 0.887 151 G HN 0.758 nan 8.290 nan 0.000 0.484 152 N N -1.365 117.365 118.700 0.050 0.000 2.489 152 N HA 0.669 5.408 4.740 -0.002 0.000 0.284 152 N C -0.210 175.318 175.510 0.031 0.000 1.158 152 N CA -0.573 52.504 53.050 0.044 0.000 0.965 152 N CB 2.623 41.133 38.487 0.039 0.000 1.195 152 N HN 0.876 nan 8.380 nan 0.000 0.506 153 V N -1.861 118.060 119.914 0.012 0.000 3.074 153 V HA 0.518 4.637 4.120 -0.002 0.000 0.314 153 V C -0.434 175.652 176.094 -0.012 0.000 1.117 153 V CA -1.182 61.115 62.300 -0.005 0.000 1.014 153 V CB 1.860 33.668 31.823 -0.025 0.000 1.057 153 V HN 0.678 nan 8.190 nan 0.000 0.438 154 L N 2.231 123.444 121.223 -0.015 0.000 2.257 154 L HA 0.483 4.822 4.340 -0.002 0.000 0.290 154 L C 0.019 176.873 176.870 -0.027 0.000 1.044 154 L CA 0.098 54.928 54.840 -0.016 0.000 0.810 154 L CB 1.332 43.383 42.059 -0.013 0.000 1.193 154 L HN 0.986 nan 8.230 nan 0.000 0.425 155 T N 5.183 119.722 114.554 -0.025 0.000 2.863 155 T HA 0.367 4.717 4.350 -0.002 0.000 0.299 155 T C 0.462 175.160 174.700 -0.005 0.000 0.973 155 T CA -0.283 61.804 62.100 -0.022 0.000 0.994 155 T CB 0.442 69.293 68.868 -0.028 0.000 0.961 155 T HN 0.692 nan 8.240 nan 0.000 0.552 156 A N 2.486 125.303 122.820 -0.006 0.000 2.316 156 A HA 0.440 4.759 4.320 -0.002 0.000 0.284 156 A C 1.030 178.625 177.584 0.019 0.000 1.115 156 A CA -0.587 51.450 52.037 -0.000 0.000 0.812 156 A CB 0.487 19.473 19.000 -0.023 0.000 1.064 156 A HN 0.640 nan 8.150 nan 0.000 0.489 157 D N -0.179 120.236 120.400 0.024 0.000 2.327 157 D HA 0.096 4.735 4.640 -0.002 0.000 0.205 157 D C 0.375 176.705 176.300 0.051 0.000 0.989 157 D CA 1.062 55.084 54.000 0.036 0.000 0.873 157 D CB 0.333 41.152 40.800 0.033 0.000 0.955 157 D HN 0.381 nan 8.370 nan 0.000 0.515 158 V N -0.321 119.620 119.914 0.046 0.000 2.513 158 V HA 0.355 4.474 4.120 -0.002 0.000 0.299 158 V C 0.752 176.875 176.094 0.049 0.000 1.035 158 V CA -0.912 61.429 62.300 0.068 0.000 0.889 158 V CB 1.531 33.390 31.823 0.059 0.000 0.988 158 V HN -0.104 nan 8.190 nan 0.000 0.440 159 F N 3.111 122.999 119.950 -0.103 0.000 2.179 159 F HA 0.302 4.828 4.527 -0.002 0.000 0.292 159 F C 0.847 176.422 175.800 -0.374 0.000 1.089 159 F CA 0.609 58.444 58.000 -0.274 0.000 1.295 159 F CB 0.205 38.976 39.000 -0.382 0.000 1.041 159 F HN 0.469 nan 8.300 nan 0.000 0.487 160 Y N 2.205 122.595 120.300 0.150 0.000 2.650 160 Y HA 0.301 4.850 4.550 -0.001 0.000 0.343 160 Y C 0.300 176.205 175.900 0.009 0.000 1.078 160 Y CA -0.503 57.628 58.100 0.052 0.000 1.356 160 Y CB 0.000 38.532 38.460 0.119 0.000 1.204 160 Y HN -0.170 nan 8.280 nan 0.000 0.508 161 R N 2.153 122.682 120.500 0.048 0.000 2.349 161 R HA 0.071 4.411 4.340 -0.002 0.000 0.299 161 R C 1.339 177.669 176.300 0.050 0.000 1.027 161 R CA -0.168 55.951 56.100 0.032 0.000 0.958 161 R CB 0.854 31.140 30.300 -0.023 0.000 1.047 161 R HN 0.798 nan 8.270 nan 0.000 0.468 162 E N 1.781 122.011 120.200 0.051 0.000 2.058 162 E HA -0.155 4.194 4.350 -0.002 0.000 0.194 162 E C -0.312 176.310 176.600 0.038 0.000 0.997 162 E CA 1.126 57.553 56.400 0.045 0.000 0.801 162 E CB 0.161 29.883 29.700 0.038 0.000 0.746 162 E HN 0.380 nan 8.360 nan 0.000 0.450 163 S N -1.219 114.501 115.700 0.034 0.000 2.536 163 S HA 0.318 4.787 4.470 -0.002 0.000 0.287 163 S C 0.121 174.749 174.600 0.046 0.000 1.101 163 S CA -0.901 57.321 58.200 0.038 0.000 0.950 163 S CB 1.413 64.632 63.200 0.031 0.000 1.056 163 S HN 0.164 nan 8.310 nan 0.000 0.481 164 M N 2.742 122.386 119.600 0.074 0.000 2.428 164 M HA 0.203 4.682 4.480 -0.002 0.000 0.239 164 M C 0.483 176.865 176.300 0.137 0.000 1.121 164 M CA 0.171 55.548 55.300 0.128 0.000 1.019 164 M CB -0.972 31.757 32.600 0.214 0.000 1.485 164 M HN 0.607 nan 8.290 nan 0.000 0.484 165 D N 0.539 120.980 120.400 0.068 0.000 2.144 165 D HA -0.124 4.515 4.640 -0.002 0.000 0.199 165 D C 1.894 178.203 176.300 0.016 0.000 0.984 165 D CA 1.168 55.184 54.000 0.027 0.000 0.834 165 D CB 0.161 40.968 40.800 0.012 0.000 0.955 165 D HN 0.219 nan 8.370 nan 0.000 0.465 166 M N 0.459 120.073 119.600 0.022 0.000 2.200 166 M HA -0.059 4.420 4.480 -0.002 0.000 0.265 166 M C 2.421 178.735 176.300 0.022 0.000 1.066 166 M CA 0.600 55.901 55.300 0.002 0.000 1.127 166 M CB -0.822 31.774 32.600 -0.006 0.000 1.379 166 M HN 0.008 nan 8.290 nan 0.000 0.420 167 V N -0.484 119.474 119.914 0.073 0.000 2.548 167 V HA -0.199 3.920 4.120 -0.002 0.000 0.249 167 V C 2.300 178.522 176.094 0.214 0.000 1.055 167 V CA 1.980 64.354 62.300 0.123 0.000 1.065 167 V CB -0.543 31.338 31.823 0.096 0.000 0.681 167 V HN 0.315 nan 8.190 nan 0.000 0.462 168 K N 1.251 121.770 120.400 0.198 0.000 2.032 168 K HA -0.226 4.093 4.320 -0.002 0.000 0.209 168 K C 2.309 178.862 176.600 -0.079 0.000 1.048 168 K CA 2.464 58.653 56.287 -0.164 0.000 0.927 168 K CB -0.651 31.606 32.500 -0.404 0.000 0.712 168 K HN 0.590 nan 8.250 nan 0.000 0.441 169 K N 0.033 120.419 120.400 -0.022 0.000 2.057 169 K HA -0.096 4.223 4.320 -0.002 0.000 0.207 169 K C 2.069 178.707 176.600 0.062 0.000 1.049 169 K CA 1.468 57.765 56.287 0.016 0.000 0.931 169 K CB -0.156 32.320 32.500 -0.041 0.000 0.714 169 K HN 0.148 nan 8.250 nan 0.000 0.440 170 L N -0.001 121.232 121.223 0.017 0.000 2.042 170 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 170 L C 2.557 179.500 176.870 0.122 0.000 1.076 170 L CA 1.514 56.382 54.840 0.046 0.000 0.749 170 L CB -0.764 41.309 42.059 0.023 0.000 0.893 170 L HN 0.410 nan 8.230 nan 0.000 0.432 171 G N -0.431 108.441 108.800 0.120 0.000 2.440 171 G HA2 -0.260 3.700 3.960 -0.002 0.000 0.218 171 G HA3 -0.260 3.700 3.960 -0.002 0.000 0.218 171 G C 1.137 176.104 174.900 0.112 0.000 1.154 171 G CA 0.920 46.097 45.100 0.128 0.000 0.767 171 G HN 0.316 nan 8.290 nan 0.000 0.552 172 D N -0.266 120.199 120.400 0.107 0.000 2.218 172 D HA -0.069 4.570 4.640 -0.002 0.000 0.204 172 D C 1.340 177.703 176.300 0.106 0.000 0.976 172 D CA 0.682 54.738 54.000 0.094 0.000 0.853 172 D CB -0.213 40.650 40.800 0.105 0.000 0.939 172 D HN 0.420 nan 8.370 nan 0.000 0.481 173 Y N -0.204 120.095 120.300 -0.002 0.000 2.462 173 Y HA 0.309 4.858 4.550 -0.002 0.000 0.293 173 Y C 1.803 177.708 175.900 0.008 0.000 1.195 173 Y CA 0.206 58.306 58.100 0.001 0.000 1.276 173 Y CB 0.340 38.800 38.460 0.000 0.000 1.082 173 Y HN 0.048 nan 8.280 nan 0.000 0.514 174 G N -0.623 108.247 108.800 0.117 0.000 2.175 174 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.244 174 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.244 174 G C -0.025 174.924 174.900 0.081 0.000 0.982 174 G CA 0.103 45.249 45.100 0.077 0.000 0.641 174 G HN 0.087 nan 8.290 nan 0.000 0.527 175 V N 1.929 121.900 119.914 0.095 0.000 2.585 175 V HA 0.262 4.381 4.120 -0.002 0.000 0.296 175 V C 1.973 178.104 176.094 0.063 0.000 1.035 175 V CA 0.530 62.872 62.300 0.070 0.000 1.084 175 V CB 1.268 33.128 31.823 0.062 0.000 0.953 175 V HN 0.303 nan 8.190 nan 0.000 0.483 176 L N 3.750 125.002 121.223 0.048 0.000 2.127 176 L HA 0.366 4.705 4.340 -0.002 0.000 0.203 176 L C 0.960 177.840 176.870 0.017 0.000 1.080 176 L CA 1.342 56.209 54.840 0.046 0.000 0.768 176 L CB -0.128 41.960 42.059 0.048 0.000 0.924 176 L HN 0.824 nan 8.230 nan 0.000 0.444 177 A N -1.081 121.738 122.820 -0.002 0.000 2.566 177 A HA 0.574 4.893 4.320 -0.002 0.000 0.290 177 A C -1.726 175.832 177.584 -0.043 0.000 1.071 177 A CA -0.375 51.638 52.037 -0.040 0.000 0.658 177 A CB 1.467 20.448 19.000 -0.032 0.000 1.285 177 A HN -0.224 nan 8.150 nan 0.000 0.427 178 V N 0.662 120.533 119.914 -0.072 0.000 2.555 178 V HA 0.882 5.001 4.120 -0.002 0.000 0.302 178 V C -0.581 175.481 176.094 -0.053 0.000 1.038 178 V CA 0.274 62.533 62.300 -0.069 0.000 0.887 178 V CB 1.483 33.247 31.823 -0.099 0.000 0.991 178 V HN 1.471 nan 8.190 nan 0.000 0.434 179 E N 5.417 125.596 120.200 -0.034 0.000 2.368 179 E HA 0.546 4.895 4.350 -0.002 0.000 0.257 179 E C -0.653 175.946 176.600 -0.002 0.000 1.022 179 E CA -0.696 55.699 56.400 -0.009 0.000 0.886 179 E CB 1.438 31.131 29.700 -0.012 0.000 1.740 179 E HN 0.434 nan 8.360 nan 0.000 0.456 180 M N -0.504 119.102 119.600 0.010 0.000 2.410 180 M HA 0.337 4.816 4.480 -0.002 0.000 0.376 180 M C -0.347 175.959 176.300 0.009 0.000 1.051 180 M CA 0.228 55.539 55.300 0.019 0.000 0.949 180 M CB 0.706 33.335 32.600 0.047 0.000 1.577 180 M HN 0.540 nan 8.290 nan 0.000 0.560 181 E N -1.051 119.142 120.200 -0.011 0.000 2.555 181 E HA 0.022 4.371 4.350 -0.002 0.000 0.209 181 E C 1.753 178.323 176.600 -0.051 0.000 0.847 181 E CA 0.779 57.173 56.400 -0.010 0.000 1.438 181 E CB 0.322 30.026 29.700 0.006 0.000 1.420 181 E HN 0.274 nan 8.360 nan 0.000 0.755 182 T N -0.938 113.537 114.554 -0.131 0.000 2.915 182 T HA -0.126 4.223 4.350 -0.002 0.000 0.269 182 T C 1.771 176.297 174.700 -0.291 0.000 1.071 182 T CA 1.877 63.790 62.100 -0.312 0.000 1.132 182 T CB -0.449 68.064 68.868 -0.591 0.000 0.878 182 T HN 0.033 nan 8.240 nan 0.000 0.479 183 T N 1.812 116.291 114.554 -0.124 0.000 2.720 183 T HA 0.026 4.375 4.350 -0.002 0.000 0.268 183 T C 2.371 177.122 174.700 0.084 0.000 1.037 183 T CA 1.458 63.561 62.100 0.005 0.000 1.144 183 T CB -0.888 68.012 68.868 0.052 0.000 0.864 183 T HN 0.631 nan 8.240 nan 0.000 0.444 184 A N 1.148 124.003 122.820 0.059 0.000 1.877 184 A HA -0.019 4.300 4.320 -0.002 0.000 0.216 184 A C 2.246 179.907 177.584 0.128 0.000 1.186 184 A CA 1.387 53.476 52.037 0.087 0.000 0.620 184 A CB -0.792 18.248 19.000 0.067 0.000 0.822 184 A HN 0.415 nan 8.150 nan 0.000 0.443 185 L N -1.791 119.509 121.223 0.127 0.000 2.027 185 L HA -0.093 4.246 4.340 -0.002 0.000 0.206 185 L C 2.267 179.336 176.870 0.332 0.000 1.074 185 L CA 1.871 56.833 54.840 0.204 0.000 0.745 185 L CB -0.806 41.364 42.059 0.185 0.000 0.898 185 L HN 0.431 nan 8.230 nan 0.000 0.433 186 Y N -0.112 120.248 120.300 0.100 0.000 2.263 186 Y HA -0.108 4.441 4.550 -0.001 0.000 0.292 186 Y C 2.670 178.654 175.900 0.141 0.000 1.130 186 Y CA 1.365 59.528 58.100 0.105 0.000 1.179 186 Y CB -1.439 37.075 38.460 0.090 0.000 0.998 186 Y HN 0.219 nan 8.280 nan 0.000 0.532 187 T N 0.462 115.221 114.554 0.341 0.000 2.737 187 T HA -0.118 4.231 4.350 -0.002 0.000 0.265 187 T C 2.223 177.006 174.700 0.139 0.000 1.038 187 T CA 1.248 63.524 62.100 0.294 0.000 1.144 187 T CB -0.574 68.443 68.868 0.248 0.000 0.866 187 T HN 0.170 nan 8.240 nan 0.000 0.434 188 L N 0.802 122.095 121.223 0.117 0.000 2.056 188 L HA -0.011 4.328 4.340 -0.002 0.000 0.207 188 L C 3.061 179.995 176.870 0.107 0.000 1.078 188 L CA 1.072 55.948 54.840 0.060 0.000 0.749 188 L CB -0.696 41.455 42.059 0.153 0.000 0.901 188 L HN 0.224 nan 8.230 nan 0.000 0.433 189 A N 0.259 123.178 122.820 0.166 0.000 1.883 189 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 189 A C 2.545 180.193 177.584 0.108 0.000 1.186 189 A CA 1.990 54.121 52.037 0.157 0.000 0.624 189 A CB -0.836 18.243 19.000 0.132 0.000 0.822 189 A HN 0.401 nan 8.150 nan 0.000 0.444 190 A N -0.417 122.456 122.820 0.088 0.000 1.902 190 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 190 A C 2.158 179.756 177.584 0.023 0.000 1.181 190 A CA 2.043 54.123 52.037 0.070 0.000 0.623 190 A CB -0.493 18.582 19.000 0.124 0.000 0.818 190 A HN 0.563 nan 8.150 nan 0.000 0.443 191 K N -1.616 118.745 120.400 -0.064 0.000 2.063 191 K HA -0.184 4.136 4.320 -0.002 0.000 0.208 191 K C 1.231 177.674 176.600 -0.262 0.000 1.048 191 K CA 1.753 57.898 56.287 -0.237 0.000 0.928 191 K CB -0.271 31.944 32.500 -0.475 0.000 0.713 191 K HN 0.539 nan 8.250 nan 0.000 0.442 192 Y N -0.185 120.143 120.300 0.047 0.000 2.490 192 Y HA 0.224 4.773 4.550 -0.002 0.000 0.281 192 Y C 1.112 177.032 175.900 0.034 0.000 1.174 192 Y CA 0.290 58.411 58.100 0.035 0.000 1.295 192 Y CB 0.387 38.869 38.460 0.036 0.000 1.062 192 Y HN 0.329 nan 8.280 nan 0.000 0.522 193 G N 0.791 109.673 108.800 0.136 0.000 2.225 193 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.264 193 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.264 193 G C -0.042 174.913 174.900 0.091 0.000 1.060 193 G CA 0.296 45.453 45.100 0.094 0.000 0.833 193 G HN 0.438 nan 8.290 nan 0.000 0.498 194 V N -3.678 116.298 119.914 0.102 0.000 3.181 194 V HA 0.847 4.966 4.120 -0.002 0.000 0.314 194 V C 0.019 176.148 176.094 0.059 0.000 1.173 194 V CA -1.620 60.730 62.300 0.084 0.000 1.052 194 V CB 1.829 33.715 31.823 0.105 0.000 1.123 194 V HN 0.274 nan 8.190 nan 0.000 0.454 195 N N 0.550 119.277 118.700 0.045 0.000 2.392 195 N HA 0.796 5.535 4.740 -0.002 0.000 0.283 195 N C -0.643 174.877 175.510 0.017 0.000 1.003 195 N CA -0.235 52.823 53.050 0.014 0.000 0.892 195 N CB 1.918 40.409 38.487 0.007 0.000 1.193 195 N HN 1.181 nan 8.380 nan 0.000 0.487 196 A N 1.782 124.587 122.820 -0.025 0.000 2.498 196 A HA 0.862 5.181 4.320 -0.002 0.000 0.298 196 A C -1.581 175.970 177.584 -0.055 0.000 1.075 196 A CA -0.495 51.552 52.037 0.016 0.000 0.714 196 A CB 1.390 20.453 19.000 0.106 0.000 1.299 196 A HN 0.551 nan 8.150 nan 0.000 0.407 197 L N 0.152 121.460 121.223 0.141 0.000 2.653 197 L HA 0.696 5.035 4.340 -0.002 0.000 0.257 197 L C -0.978 176.084 176.870 0.321 0.000 0.969 197 L CA 0.226 55.199 54.840 0.223 0.000 0.869 197 L CB 2.382 44.486 42.059 0.074 0.000 1.439 197 L HN 0.629 nan 8.230 nan 0.000 0.414 198 S N 1.806 117.707 115.700 0.336 0.000 2.519 198 S HA 0.854 5.323 4.470 -0.002 0.000 0.309 198 S C -1.259 173.399 174.600 0.097 0.000 1.100 198 S CA -0.556 57.730 58.200 0.143 0.000 1.059 198 S CB 1.774 64.988 63.200 0.023 0.000 1.008 198 S HN 0.398 nan 8.310 nan 0.000 0.478 199 V N 4.857 124.799 119.914 0.046 0.000 2.443 199 V HA 0.579 4.698 4.120 -0.002 0.000 0.293 199 V C -0.769 175.328 176.094 0.006 0.000 1.021 199 V CA -0.569 61.745 62.300 0.022 0.000 0.848 199 V CB 1.016 32.832 31.823 -0.012 0.000 0.998 199 V HN 0.745 nan 8.190 nan 0.000 0.424 200 L N 3.043 124.280 121.223 0.023 0.000 2.388 200 L HA 0.683 5.022 4.340 -0.002 0.000 0.264 200 L C -0.084 176.815 176.870 0.049 0.000 0.998 200 L CA -0.506 54.356 54.840 0.036 0.000 0.817 200 L CB 2.671 44.751 42.059 0.035 0.000 1.338 200 L HN 0.459 nan 8.230 nan 0.000 0.414 201 T N 1.288 115.888 114.554 0.078 0.000 2.795 201 T HA 0.339 4.688 4.350 -0.002 0.000 0.282 201 T C -0.019 174.726 174.700 0.075 0.000 0.980 201 T CA -0.428 61.725 62.100 0.088 0.000 1.012 201 T CB 1.579 70.535 68.868 0.147 0.000 0.936 201 T HN 0.229 nan 8.240 nan 0.000 0.457 202 V N 4.566 124.517 119.914 0.062 0.000 2.425 202 V HA 0.040 4.160 4.120 -0.002 0.000 0.276 202 V C 1.603 177.724 176.094 0.045 0.000 1.017 202 V CA 0.265 62.593 62.300 0.047 0.000 1.062 202 V CB 0.193 32.050 31.823 0.055 0.000 0.997 202 V HN 1.148 nan 8.190 nan 0.000 0.476 203 S N 2.774 118.491 115.700 0.030 0.000 2.406 203 S HA 0.036 4.505 4.470 -0.002 0.000 0.224 203 S C 0.479 175.089 174.600 0.017 0.000 1.030 203 S CA 0.421 58.634 58.200 0.021 0.000 0.958 203 S CB 0.050 63.256 63.200 0.010 0.000 0.811 203 S HN 0.891 nan 8.310 nan 0.000 0.489 204 D N -0.887 119.518 120.400 0.008 0.000 2.615 204 D HA 0.183 4.822 4.640 -0.002 0.000 0.267 204 D C -1.660 174.651 176.300 0.017 0.000 1.236 204 D CA -0.577 53.433 54.000 0.016 0.000 0.839 204 D CB 0.693 41.487 40.800 -0.009 0.000 1.380 204 D HN 0.144 nan 8.370 nan 0.000 0.433 205 H N 1.069 120.115 119.070 -0.041 0.000 2.551 205 H HA 0.221 4.776 4.556 -0.002 0.000 0.321 205 H C 0.939 176.192 175.328 -0.125 0.000 1.028 205 H CA -0.550 55.467 56.048 -0.051 0.000 1.215 205 H CB 1.156 30.920 29.762 0.003 0.000 1.414 205 H HN 0.266 nan 8.280 nan 0.000 0.480 206 I N 4.475 124.821 120.570 -0.374 0.000 2.194 206 I HA -0.289 3.880 4.170 -0.002 0.000 0.246 206 I C 1.470 177.298 176.117 -0.483 0.000 1.093 206 I CA 1.278 62.248 61.300 -0.551 0.000 1.355 206 I CB -0.876 36.541 38.000 -0.971 0.000 1.046 206 I HN 0.465 nan 8.210 nan 0.000 0.413 207 F N 0.275 120.370 119.950 0.241 0.000 2.559 207 F HA 0.003 4.529 4.527 -0.002 0.000 0.286 207 F C 2.625 178.520 175.800 0.159 0.000 1.108 207 F CA 1.046 59.167 58.000 0.202 0.000 1.436 207 F CB -1.232 37.883 39.000 0.193 0.000 1.130 207 F HN 0.057 nan 8.300 nan 0.000 0.584 208 T N -3.067 111.674 114.554 0.312 0.000 2.985 208 T HA 0.252 4.601 4.350 -0.002 0.000 0.266 208 T C 2.001 176.742 174.700 0.068 0.000 1.076 208 T CA 0.909 63.038 62.100 0.048 0.000 1.135 208 T CB -0.415 68.331 68.868 -0.204 0.000 0.890 208 T HN 0.452 nan 8.240 nan 0.000 0.480 209 G N 1.167 110.028 108.800 0.102 0.000 2.184 209 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.264 209 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.264 209 G C -0.105 174.822 174.900 0.044 0.000 0.975 209 G CA 0.110 45.242 45.100 0.054 0.000 0.642 209 G HN 0.599 nan 8.290 nan 0.000 0.536 210 E N 1.387 121.618 120.200 0.052 0.000 2.465 210 E HA 0.352 4.701 4.350 -0.002 0.000 0.260 210 E C 0.870 177.500 176.600 0.051 0.000 0.980 210 E CA 1.005 57.431 56.400 0.042 0.000 0.927 210 E CB 0.647 30.369 29.700 0.037 0.000 0.934 210 E HN 0.893 nan 8.360 nan 0.000 0.459 211 E N 0.731 120.949 120.200 0.031 0.000 2.449 211 E HA 0.637 4.986 4.350 -0.002 0.000 0.278 211 E C -1.058 175.551 176.600 0.015 0.000 0.992 211 E CA -0.853 55.560 56.400 0.022 0.000 0.807 211 E CB 2.021 31.729 29.700 0.014 0.000 1.350 211 E HN 0.192 nan 8.360 nan 0.000 0.462 212 T N 0.521 115.081 114.554 0.009 0.000 2.993 212 T HA 0.333 4.682 4.350 -0.002 0.000 0.312 212 T C -1.044 173.651 174.700 -0.008 0.000 1.115 212 T CA -0.356 61.746 62.100 0.004 0.000 1.027 212 T CB 1.963 70.838 68.868 0.011 0.000 1.116 212 T HN 0.499 nan 8.240 nan 0.000 0.464 213 T N 1.872 116.417 114.554 -0.016 0.000 2.882 213 T HA 0.230 4.579 4.350 -0.002 0.000 0.287 213 T C 1.584 176.254 174.700 -0.050 0.000 1.014 213 T CA -0.067 62.014 62.100 -0.031 0.000 1.049 213 T CB 1.236 70.087 68.868 -0.028 0.000 1.001 213 T HN 0.632 nan 8.240 nan 0.000 0.525 214 S N 0.849 116.500 115.700 -0.081 0.000 2.370 214 S HA -0.156 4.313 4.470 -0.002 0.000 0.226 214 S C 1.947 176.472 174.600 -0.124 0.000 1.033 214 S CA 2.021 60.141 58.200 -0.134 0.000 1.011 214 S CB -0.297 62.793 63.200 -0.183 0.000 0.852 214 S HN 0.804 nan 8.310 nan 0.000 0.457 215 E N 0.402 120.546 120.200 -0.093 0.000 2.077 215 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 215 E C 1.864 178.444 176.600 -0.032 0.000 0.989 215 E CA 1.432 57.794 56.400 -0.064 0.000 0.800 215 E CB -0.196 29.474 29.700 -0.050 0.000 0.746 215 E HN 0.645 nan 8.360 nan 0.000 0.452 216 E N -0.175 120.010 120.200 -0.026 0.000 2.268 216 E HA -0.171 4.178 4.350 -0.002 0.000 0.195 216 E C 1.741 178.343 176.600 0.004 0.000 0.995 216 E CA 1.088 57.483 56.400 -0.009 0.000 0.836 216 E CB -0.023 29.673 29.700 -0.008 0.000 0.763 216 E HN 0.327 nan 8.360 nan 0.000 0.491 217 R N 0.194 120.696 120.500 0.004 0.000 2.546 217 R HA 0.168 4.507 4.340 -0.002 0.000 0.320 217 R C 1.605 177.950 176.300 0.075 0.000 1.021 217 R CA -0.084 56.036 56.100 0.035 0.000 1.088 217 R CB 0.085 30.406 30.300 0.035 0.000 1.278 217 R HN 0.015 nan 8.270 nan 0.000 0.557 218 Q N 1.206 121.039 119.800 0.054 0.000 2.096 218 Q HA -0.122 4.217 4.340 -0.002 0.000 0.204 218 Q C 0.884 177.007 176.000 0.205 0.000 0.982 218 Q CA 2.438 58.304 55.803 0.105 0.000 0.850 218 Q CB 0.037 28.806 28.738 0.053 0.000 0.901 218 Q HN 0.399 nan 8.270 nan 0.000 0.422 219 T N -0.002 114.634 114.554 0.137 0.000 2.746 219 T HA -0.123 4.226 4.350 -0.002 0.000 0.267 219 T C 1.800 176.582 174.700 0.135 0.000 1.039 219 T CA 1.704 63.882 62.100 0.129 0.000 1.142 219 T CB -0.459 68.454 68.868 0.075 0.000 0.866 219 T HN 0.375 nan 8.240 nan 0.000 0.444 220 T N 1.818 116.443 114.554 0.118 0.000 2.746 220 T HA -0.042 4.307 4.350 -0.002 0.000 0.267 220 T C 1.555 176.333 174.700 0.129 0.000 1.039 220 T CA 1.011 63.169 62.100 0.097 0.000 1.142 220 T CB -0.539 68.375 68.868 0.078 0.000 0.866 220 T HN 0.380 nan 8.240 nan 0.000 0.444 221 F N 2.884 122.864 119.950 0.050 0.000 2.126 221 F HA -0.164 4.363 4.527 -0.001 0.000 0.299 221 F C 1.998 177.856 175.800 0.097 0.000 1.096 221 F CA 1.218 59.253 58.000 0.057 0.000 1.255 221 F CB -0.405 38.628 39.000 0.054 0.000 0.997 221 F HN 0.039 nan 8.300 nan 0.000 0.479 222 N N 0.678 119.535 118.700 0.262 0.000 2.166 222 N HA -0.154 4.585 4.740 -0.002 0.000 0.186 222 N C 1.709 177.285 175.510 0.111 0.000 1.019 222 N CA 1.682 54.923 53.050 0.319 0.000 0.856 222 N CB -0.425 38.330 38.487 0.447 0.000 0.993 222 N HN 0.518 nan 8.380 nan 0.000 0.426 223 E N 0.232 120.469 120.200 0.062 0.000 2.152 223 E HA -0.094 4.255 4.350 -0.002 0.000 0.192 223 E C 1.881 178.427 176.600 -0.090 0.000 0.983 223 E CA 0.403 56.809 56.400 0.011 0.000 0.818 223 E CB -0.066 29.649 29.700 0.026 0.000 0.758 223 E HN 0.355 nan 8.360 nan 0.000 0.467 224 M N 1.286 120.797 119.600 -0.148 0.000 2.117 224 M HA -0.162 4.317 4.480 -0.002 0.000 0.262 224 M C 2.460 178.563 176.300 -0.330 0.000 1.065 224 M CA 1.513 56.687 55.300 -0.210 0.000 1.114 224 M CB -0.154 32.315 32.600 -0.218 0.000 1.361 224 M HN 0.201 nan 8.290 nan 0.000 0.408 225 I N -0.232 120.027 120.570 -0.518 0.000 2.394 225 I HA -0.181 3.988 4.170 -0.002 0.000 0.251 225 I C 1.767 177.529 176.117 -0.592 0.000 1.136 225 I CA 1.694 62.602 61.300 -0.653 0.000 1.425 225 I CB -0.504 36.923 38.000 -0.955 0.000 1.079 225 I HN 0.365 nan 8.210 nan 0.000 0.425 226 E N 1.378 121.320 120.200 -0.430 0.000 2.058 226 E HA -0.219 4.131 4.350 -0.002 0.000 0.194 226 E C 2.322 178.829 176.600 -0.155 0.000 0.997 226 E CA 2.232 58.496 56.400 -0.225 0.000 0.801 226 E CB -0.491 29.221 29.700 0.020 0.000 0.746 226 E HN 0.838 nan 8.360 nan 0.000 0.450 227 I N -1.713 118.777 120.570 -0.133 0.000 2.439 227 I HA -0.050 4.119 4.170 -0.002 0.000 0.251 227 I C 2.401 178.453 176.117 -0.108 0.000 1.139 227 I CA 1.154 62.401 61.300 -0.089 0.000 1.438 227 I CB -0.208 37.750 38.000 -0.071 0.000 1.085 227 I HN -0.092 nan 8.210 nan 0.000 0.427 228 A N 1.633 124.354 122.820 -0.165 0.000 1.877 228 A HA -0.101 4.218 4.320 -0.002 0.000 0.216 228 A C 2.218 179.701 177.584 -0.168 0.000 1.186 228 A CA 1.563 53.506 52.037 -0.157 0.000 0.620 228 A CB -0.864 18.018 19.000 -0.196 0.000 0.822 228 A HN 0.434 nan 8.150 nan 0.000 0.443 229 L N 0.318 121.378 121.223 -0.270 0.000 2.017 229 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 229 L C 1.920 178.734 176.870 -0.093 0.000 1.073 229 L CA 2.080 56.739 54.840 -0.302 0.000 0.745 229 L CB -1.185 40.414 42.059 -0.767 0.000 0.894 229 L HN 0.364 nan 8.230 nan 0.000 0.432 230 D N -0.521 119.868 120.400 -0.020 0.000 2.104 230 D HA -0.169 4.470 4.640 -0.002 0.000 0.194 230 D C 2.192 178.501 176.300 0.016 0.000 0.994 230 D CA 1.550 55.589 54.000 0.064 0.000 0.830 230 D CB -0.113 40.725 40.800 0.063 0.000 0.959 230 D HN 0.335 nan 8.370 nan 0.000 0.452 231 A N 1.053 123.861 122.820 -0.021 0.000 1.902 231 A HA -0.073 4.246 4.320 -0.002 0.000 0.217 231 A C 2.326 179.899 177.584 -0.019 0.000 1.181 231 A CA 2.337 54.359 52.037 -0.025 0.000 0.623 231 A CB -0.746 18.232 19.000 -0.036 0.000 0.818 231 A HN 0.244 nan 8.150 nan 0.000 0.443 232 A N -0.014 122.792 122.820 -0.024 0.000 1.972 232 A HA 0.156 4.475 4.320 -0.002 0.000 0.219 232 A C 1.398 178.987 177.584 0.009 0.000 1.169 232 A CA 1.210 53.240 52.037 -0.013 0.000 0.635 232 A CB -0.757 18.226 19.000 -0.029 0.000 0.810 232 A HN 0.895 nan 8.150 nan 0.000 0.446 233 I N 0.000 120.585 120.570 0.025 0.000 2.984 233 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 233 I CA 0.000 61.325 61.300 0.042 0.000 1.566 233 I CB 0.000 38.050 38.000 0.083 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494