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 1iim_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTRKGIILA GGSGTRLYPV TMAVSQQLLP IYDKPMIYYP LSTLMLAGIR DATA SEQUENCE DILIISTPQD TPRFQQLLGD GSQWGLNLQY KVQPSPDGLA QAFIIGEEFI DATA SEQUENCE GHDDCALVLG DNIFYGHDLP KLMEAAVNKE SGATVFAYHV NDPERYGVVE DATA SEQUENCE FDQKGTAVSL EEKPLQPKSN YAVTGLYFYD NSVVEMAKNL KPSARGELEI DATA SEQUENCE TDINRIYMEQ GRLSVAMMGR GYAWLDTGTH QSLIEASNFI ATIEERQGLK DATA SEQUENCE VSCPEEIAFR KNFINAQQVI ELAGPLSKND YGKYLLKMV 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 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 K N 2.332 122.743 120.400 0.019 0.000 2.237 2 K HA 0.375 4.695 4.320 -0.000 0.000 0.270 2 K C -0.347 176.283 176.600 0.050 0.000 1.015 2 K CA -0.251 56.051 56.287 0.025 0.000 0.949 2 K CB 0.959 33.471 32.500 0.020 0.000 0.976 2 K HN 0.618 nan 8.250 nan 0.000 0.472 3 T N 3.672 118.275 114.554 0.081 0.000 2.769 3 T HA 0.100 4.450 4.350 -0.000 0.000 0.293 3 T C 0.802 175.571 174.700 0.115 0.000 0.931 3 T CA -0.192 61.988 62.100 0.133 0.000 1.139 3 T CB 0.314 69.335 68.868 0.256 0.000 0.881 3 T HN 0.334 nan 8.240 nan 0.000 0.532 4 R N 2.145 122.691 120.500 0.077 0.000 2.508 4 R HA 0.236 4.576 4.340 -0.000 0.000 0.300 4 R C 0.053 176.382 176.300 0.049 0.000 0.970 4 R CA -0.050 56.081 56.100 0.052 0.000 1.102 4 R CB 0.640 30.949 30.300 0.015 0.000 1.246 4 R HN 0.503 nan 8.270 nan 0.000 0.539 5 K N 0.030 120.472 120.400 0.070 0.000 2.375 5 K HA 0.647 4.966 4.320 -0.000 0.000 0.249 5 K C -0.333 176.382 176.600 0.192 0.000 0.942 5 K CA -0.652 55.697 56.287 0.103 0.000 0.806 5 K CB 2.692 35.136 32.500 -0.093 0.000 1.227 5 K HN 0.047 nan 8.250 nan 0.000 0.430 6 G N 1.670 110.637 108.800 0.279 0.000 2.660 6 G HA2 0.713 4.673 3.960 -0.000 0.000 0.294 6 G HA3 0.713 4.673 3.960 -0.000 0.000 0.294 6 G C -1.272 173.701 174.900 0.121 0.000 1.369 6 G CA -0.622 44.577 45.100 0.164 0.000 0.912 6 G HN 0.445 nan 8.290 nan 0.000 0.479 7 I N 0.767 121.346 120.570 0.015 0.000 2.498 7 I HA 0.419 4.589 4.170 -0.000 0.000 0.290 7 I C -0.667 175.384 176.117 -0.110 0.000 1.032 7 I CA -0.732 60.498 61.300 -0.115 0.000 1.073 7 I CB 2.470 40.379 38.000 -0.153 0.000 1.251 7 I HN 0.191 nan 8.210 nan 0.000 0.426 8 I N 6.542 127.024 120.570 -0.147 0.000 2.355 8 I HA 0.310 4.480 4.170 -0.000 0.000 0.288 8 I C -0.359 175.680 176.117 -0.130 0.000 0.999 8 I CA -0.580 60.660 61.300 -0.101 0.000 1.163 8 I CB 1.550 39.490 38.000 -0.101 0.000 1.316 8 I HN 0.338 nan 8.210 nan 0.000 0.454 9 L N 6.509 127.684 121.223 -0.079 0.000 2.385 9 L HA 0.316 4.656 4.340 -0.000 0.000 0.285 9 L C 0.810 177.638 176.870 -0.069 0.000 1.125 9 L CA -0.030 54.763 54.840 -0.079 0.000 0.890 9 L CB 0.822 42.858 42.059 -0.038 0.000 1.251 9 L HN 0.748 nan 8.230 nan 0.000 0.445 10 A N 3.054 125.789 122.820 -0.142 0.000 2.793 10 A HA 0.556 4.876 4.320 -0.000 0.000 0.301 10 A C 0.714 178.246 177.584 -0.086 0.000 1.172 10 A CA 0.096 52.017 52.037 -0.195 0.000 0.973 10 A CB 0.157 18.826 19.000 -0.553 0.000 1.164 10 A HN 0.738 nan 8.150 nan 0.000 0.542 11 G N -0.687 108.111 108.800 -0.003 0.000 3.434 11 G HA2 0.662 4.622 3.960 -0.000 0.000 0.197 11 G HA3 0.662 4.622 3.960 -0.000 0.000 0.197 11 G C 0.713 175.656 174.900 0.073 0.000 1.559 11 G CA 0.000 45.139 45.100 0.064 0.000 0.852 11 G HN 1.738 nan 8.290 nan 0.000 0.682 12 G N -1.472 107.362 108.800 0.058 0.000 2.728 12 G HA2 0.121 4.081 3.960 -0.000 0.000 0.294 12 G HA3 0.121 4.081 3.960 -0.000 0.000 0.294 12 G C 0.817 175.755 174.900 0.064 0.000 1.342 12 G CA 0.683 45.814 45.100 0.051 0.000 0.866 12 G HN 1.546 nan 8.290 nan 0.000 0.534 13 S N -1.260 114.468 115.700 0.046 0.000 2.510 13 S HA 0.416 4.886 4.470 -0.000 0.000 0.230 13 S C 2.160 176.790 174.600 0.051 0.000 1.066 13 S CA 1.766 60.002 58.200 0.061 0.000 0.941 13 S CB -0.509 62.707 63.200 0.027 0.000 0.829 13 S HN 2.883 nan 8.310 nan 0.000 0.530 14 G N 1.266 110.047 108.800 -0.031 0.000 2.198 14 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 14 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 14 G C 0.811 175.521 174.900 -0.317 0.000 1.042 14 G CA 1.288 46.344 45.100 -0.073 0.000 0.791 14 G HN 0.964 nan 8.290 nan 0.000 0.502 15 T N -1.958 112.275 114.554 -0.535 0.000 2.759 15 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 15 T C 2.095 176.378 174.700 -0.695 0.000 1.042 15 T CA 1.587 63.034 62.100 -1.089 0.000 1.140 15 T CB -0.237 68.269 68.868 -0.604 0.000 0.864 15 T HN 0.538 nan 8.240 nan 0.000 0.455 16 R N 0.522 120.800 120.500 -0.370 0.000 2.293 16 R HA 0.209 4.549 4.340 -0.000 0.000 0.219 16 R C 1.699 177.841 176.300 -0.264 0.000 1.091 16 R CA 0.731 56.666 56.100 -0.274 0.000 1.004 16 R CB -0.327 29.835 30.300 -0.230 0.000 0.865 16 R HN 0.443 nan 8.270 nan 0.000 0.469 17 L N -0.079 121.038 121.223 -0.176 0.000 2.728 17 L HA 0.194 4.534 4.340 -0.000 0.000 0.238 17 L C -0.297 176.702 176.870 0.215 0.000 1.143 17 L CA -0.555 54.287 54.840 0.004 0.000 0.937 17 L CB 0.179 42.259 42.059 0.035 0.000 1.225 17 L HN 0.015 nan 8.230 nan 0.000 0.507 18 Y N 1.955 122.291 120.300 0.061 0.000 2.597 18 Y HA 0.036 4.586 4.550 -0.000 0.000 0.336 18 Y C -0.926 175.031 175.900 0.095 0.000 1.216 18 Y CA -2.443 55.694 58.100 0.062 0.000 1.463 18 Y CB -0.176 38.308 38.460 0.040 0.000 1.303 18 Y HN 0.040 nan 8.280 nan 0.000 0.576 19 P HA 0.035 nan 4.420 nan 0.000 0.255 19 P C 1.097 178.456 177.300 0.097 0.000 1.248 19 P CA 0.359 63.520 63.100 0.102 0.000 0.807 19 P CB 0.410 32.121 31.700 0.020 0.000 1.150 20 V N 1.615 121.615 119.914 0.143 0.000 2.282 20 V HA -0.202 3.918 4.120 -0.000 0.000 0.249 20 V C 2.345 178.505 176.094 0.111 0.000 1.057 20 V CA 2.820 65.186 62.300 0.109 0.000 1.032 20 V CB -1.880 30.022 31.823 0.131 0.000 0.645 20 V HN 0.353 nan 8.190 nan 0.000 0.447 21 T N -3.135 111.528 114.554 0.181 0.000 3.219 21 T HA 0.116 4.466 4.350 -0.000 0.000 0.249 21 T C 1.445 176.239 174.700 0.156 0.000 1.099 21 T CA 0.160 62.369 62.100 0.181 0.000 0.988 21 T CB 0.028 69.026 68.868 0.217 0.000 0.999 21 T HN 0.158 nan 8.240 nan 0.000 0.550 22 M N 1.386 121.017 119.600 0.053 0.000 2.193 22 M HA 0.302 4.782 4.480 -0.000 0.000 0.265 22 M C 2.191 178.469 176.300 -0.037 0.000 1.071 22 M CA 1.097 56.346 55.300 -0.086 0.000 1.140 22 M CB -0.900 31.598 32.600 -0.171 0.000 1.369 22 M HN 0.502 nan 8.290 nan 0.000 0.423 23 A N -0.337 122.474 122.820 -0.015 0.000 2.538 23 A HA 0.486 4.806 4.320 -0.000 0.000 0.269 23 A C 0.034 177.612 177.584 -0.011 0.000 1.231 23 A CA -0.196 51.830 52.037 -0.018 0.000 0.948 23 A CB 0.442 19.425 19.000 -0.027 0.000 1.110 23 A HN 0.166 nan 8.150 nan 0.000 0.529 24 V N 0.023 119.944 119.914 0.012 0.000 2.697 24 V HA 0.291 4.411 4.120 -0.000 0.000 0.300 24 V C 0.129 176.250 176.094 0.045 0.000 1.115 24 V CA -0.733 61.572 62.300 0.007 0.000 0.912 24 V CB 1.571 33.398 31.823 0.006 0.000 1.024 24 V HN 0.308 nan 8.190 nan 0.000 0.431 25 S N 2.649 118.374 115.700 0.041 0.000 2.552 25 S HA 0.019 4.489 4.470 -0.000 0.000 0.289 25 S C 1.252 175.938 174.600 0.143 0.000 1.304 25 S CA 0.688 58.961 58.200 0.120 0.000 1.063 25 S CB 1.045 64.356 63.200 0.186 0.000 0.848 25 S HN 0.912 nan 8.310 nan 0.000 0.499 26 Q N 2.705 122.595 119.800 0.150 0.000 2.152 26 Q HA -0.237 4.103 4.340 -0.000 0.000 0.206 26 Q C 1.468 177.566 176.000 0.163 0.000 0.985 26 Q CA 2.014 57.893 55.803 0.126 0.000 0.863 26 Q CB -0.145 28.651 28.738 0.098 0.000 0.904 26 Q HN 0.823 nan 8.270 nan 0.000 0.422 27 Q N -0.201 119.752 119.800 0.255 0.000 2.488 27 Q HA 0.056 4.396 4.340 -0.000 0.000 0.211 27 Q C 1.249 177.486 176.000 0.394 0.000 0.967 27 Q CA 0.686 56.688 55.803 0.332 0.000 0.926 27 Q CB 0.254 29.198 28.738 0.344 0.000 0.992 27 Q HN 0.417 nan 8.270 nan 0.000 0.506 28 L N -0.675 120.703 121.223 0.258 0.000 2.616 28 L HA 0.211 4.551 4.340 -0.000 0.000 0.229 28 L C 0.025 176.936 176.870 0.067 0.000 1.110 28 L CA -0.238 54.671 54.840 0.116 0.000 0.884 28 L CB 0.247 42.265 42.059 -0.069 0.000 1.115 28 L HN 0.148 nan 8.230 nan 0.000 0.481 29 L N 2.286 123.560 121.223 0.085 0.000 2.456 29 L HA 0.136 4.476 4.340 -0.000 0.000 0.272 29 L C -1.906 174.997 176.870 0.054 0.000 1.189 29 L CA -1.451 53.422 54.840 0.055 0.000 0.846 29 L CB 0.016 42.111 42.059 0.060 0.000 1.111 29 L HN -0.149 nan 8.230 nan 0.000 0.475 30 P HA 0.165 nan 4.420 nan 0.000 0.278 30 P C -0.936 176.401 177.300 0.061 0.000 1.238 30 P CA -0.255 62.864 63.100 0.032 0.000 0.794 30 P CB 1.532 33.227 31.700 -0.009 0.000 0.955 31 I N 5.242 125.879 120.570 0.112 0.000 2.502 31 I HA 0.101 4.271 4.170 -0.000 0.000 0.276 31 I C 0.857 177.115 176.117 0.235 0.000 1.057 31 I CA -0.379 60.972 61.300 0.085 0.000 1.163 31 I CB -0.535 37.386 38.000 -0.132 0.000 1.288 31 I HN 0.589 nan 8.210 nan 0.000 0.479 32 Y N 5.305 125.628 120.300 0.038 0.000 2.765 32 Y HA -0.446 4.104 4.550 0.000 0.000 0.475 32 Y C 0.884 176.808 175.900 0.039 0.000 1.123 32 Y CA 2.395 60.518 58.100 0.038 0.000 2.832 32 Y CB -0.810 37.678 38.460 0.046 0.000 1.104 32 Y HN 0.636 nan 8.280 nan 0.000 0.602 33 D N 1.463 121.759 120.400 -0.173 0.000 2.513 33 D HA 0.234 4.874 4.640 -0.000 0.000 0.222 33 D C -0.166 176.071 176.300 -0.106 0.000 1.210 33 D CA 0.527 54.352 54.000 -0.293 0.000 0.825 33 D CB 0.107 40.673 40.800 -0.391 0.000 1.037 33 D HN 0.721 nan 8.370 nan 0.000 0.506 34 K N -0.890 119.489 120.400 -0.034 0.000 2.597 34 K HA 0.434 4.754 4.320 -0.000 0.000 0.282 34 K C -3.399 173.128 176.600 -0.122 0.000 0.975 34 K CA -1.575 54.595 56.287 -0.194 0.000 0.867 34 K CB 1.752 34.128 32.500 -0.207 0.000 1.465 34 K HN -0.310 nan 8.250 nan 0.000 0.417 35 P HA -0.085 nan 4.420 nan 0.000 0.266 35 P C 0.689 178.092 177.300 0.170 0.000 1.195 35 P CA -0.139 62.907 63.100 -0.089 0.000 0.768 35 P CB 0.750 32.363 31.700 -0.145 0.000 0.838 36 M N 3.589 123.337 119.600 0.245 0.000 2.108 36 M HA -0.202 4.278 4.480 -0.000 0.000 0.257 36 M C 1.839 178.412 176.300 0.455 0.000 1.071 36 M CA 1.954 57.456 55.300 0.336 0.000 1.093 36 M CB -0.473 32.244 32.600 0.195 0.000 1.345 36 M HN 0.313 nan 8.290 nan 0.000 0.403 37 I N -0.175 120.640 120.570 0.408 0.000 2.700 37 I HA -0.305 3.865 4.170 -0.000 0.000 0.261 37 I C 1.344 177.737 176.117 0.460 0.000 1.219 37 I CA 0.961 62.498 61.300 0.394 0.000 1.463 37 I CB -0.175 38.052 38.000 0.378 0.000 1.092 37 I HN 0.330 nan 8.210 nan 0.000 0.452 38 Y N 0.046 120.478 120.300 0.221 0.000 2.333 38 Y HA -0.238 4.312 4.550 -0.000 0.000 0.290 38 Y C 2.048 177.924 175.900 -0.039 0.000 1.144 38 Y CA 1.128 59.258 58.100 0.050 0.000 1.228 38 Y CB -1.029 37.370 38.460 -0.103 0.000 0.985 38 Y HN 0.252 nan 8.280 nan 0.000 0.542 39 Y N 0.099 120.574 120.300 0.291 0.000 2.130 39 Y HA -0.111 4.439 4.550 -0.000 0.000 0.287 39 Y C 0.059 176.085 175.900 0.211 0.000 1.124 39 Y CA 1.177 59.414 58.100 0.229 0.000 1.118 39 Y CB -2.126 36.457 38.460 0.205 0.000 0.994 39 Y HN 0.025 nan 8.280 nan 0.000 0.497 40 P HA -0.188 nan 4.420 nan 0.000 0.218 40 P C 1.861 179.264 177.300 0.172 0.000 1.149 40 P CA 1.446 64.708 63.100 0.269 0.000 0.817 40 P CB 0.038 31.877 31.700 0.232 0.000 0.785 41 L N -0.105 121.212 121.223 0.157 0.000 2.017 41 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 41 L C 2.431 179.349 176.870 0.081 0.000 1.073 41 L CA 1.773 56.678 54.840 0.107 0.000 0.745 41 L CB -0.672 41.451 42.059 0.107 0.000 0.894 41 L HN -0.014 nan 8.230 nan 0.000 0.432 42 S N -0.807 114.928 115.700 0.057 0.000 2.382 42 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 42 S C 1.778 176.422 174.600 0.074 0.000 1.027 42 S CA 1.780 59.998 58.200 0.030 0.000 0.991 42 S CB -0.312 62.891 63.200 0.005 0.000 0.823 42 S HN 0.527 nan 8.310 nan 0.000 0.469 43 T N 2.995 117.614 114.554 0.109 0.000 2.684 43 T HA -0.012 4.338 4.350 -0.000 0.000 0.267 43 T C 1.743 176.471 174.700 0.046 0.000 1.036 43 T CA 1.066 63.208 62.100 0.070 0.000 1.148 43 T CB -0.454 68.452 68.868 0.064 0.000 0.863 43 T HN 0.262 nan 8.240 nan 0.000 0.436 44 L N 0.207 121.467 121.223 0.062 0.000 2.017 44 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 44 L C 2.743 179.691 176.870 0.129 0.000 1.073 44 L CA 1.381 56.268 54.840 0.079 0.000 0.745 44 L CB -0.604 41.496 42.059 0.067 0.000 0.894 44 L HN 0.302 nan 8.230 nan 0.000 0.432 45 M N -0.401 119.288 119.600 0.149 0.000 2.106 45 M HA -0.265 4.215 4.480 -0.000 0.000 0.259 45 M C 2.254 178.672 176.300 0.196 0.000 1.068 45 M CA 1.831 57.279 55.300 0.247 0.000 1.100 45 M CB -0.505 32.232 32.600 0.228 0.000 1.351 45 M HN 0.236 nan 8.290 nan 0.000 0.404 46 L N -0.399 120.879 121.223 0.092 0.000 2.275 46 L HA -0.098 4.242 4.340 -0.000 0.000 0.215 46 L C 2.415 179.321 176.870 0.059 0.000 1.119 46 L CA 0.519 55.384 54.840 0.042 0.000 0.790 46 L CB -0.617 41.452 42.059 0.016 0.000 0.919 46 L HN 0.282 nan 8.230 nan 0.000 0.443 47 A N -0.557 122.323 122.820 0.099 0.000 2.251 47 A HA 0.327 4.647 4.320 -0.000 0.000 0.209 47 A C 1.723 179.387 177.584 0.134 0.000 1.187 47 A CA 0.657 52.760 52.037 0.110 0.000 0.823 47 A CB -0.348 18.775 19.000 0.204 0.000 0.846 47 A HN 0.484 nan 8.150 nan 0.000 0.486 48 G N -0.836 108.075 108.800 0.185 0.000 2.143 48 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.249 48 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.249 48 G C 0.070 175.070 174.900 0.167 0.000 0.981 48 G CA 0.241 45.478 45.100 0.229 0.000 0.665 48 G HN 0.470 nan 8.290 nan 0.000 0.528 49 I N 0.522 121.188 120.570 0.160 0.000 2.325 49 I HA 0.351 4.521 4.170 -0.000 0.000 0.291 49 I C 1.539 177.688 176.117 0.054 0.000 1.019 49 I CA -0.541 60.820 61.300 0.101 0.000 1.302 49 I CB 1.038 39.113 38.000 0.125 0.000 1.401 49 I HN 0.084 nan 8.210 nan 0.000 0.485 50 R N 2.437 122.911 120.500 -0.043 0.000 2.316 50 R HA 0.109 4.448 4.340 -0.000 0.000 0.201 50 R C -0.247 176.041 176.300 -0.020 0.000 0.888 50 R CA -0.143 55.887 56.100 -0.116 0.000 1.041 50 R CB 0.304 30.406 30.300 -0.330 0.000 1.115 50 R HN 0.499 nan 8.270 nan 0.000 0.559 51 D N 1.353 121.775 120.400 0.036 0.000 2.396 51 D HA 0.317 4.957 4.640 -0.000 0.000 0.225 51 D C -0.869 175.576 176.300 0.243 0.000 1.121 51 D CA -0.115 53.958 54.000 0.121 0.000 0.853 51 D CB 0.459 41.319 40.800 0.100 0.000 1.043 51 D HN 0.004 nan 8.370 nan 0.000 0.500 52 I N 3.431 124.075 120.570 0.123 0.000 2.498 52 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 52 I C -0.872 175.009 176.117 -0.393 0.000 1.032 52 I CA -1.328 59.956 61.300 -0.027 0.000 1.073 52 I CB 2.107 40.080 38.000 -0.046 0.000 1.251 52 I HN 0.229 nan 8.210 nan 0.000 0.426 53 L N 7.652 128.421 121.223 -0.757 0.000 2.282 53 L HA 0.579 4.919 4.340 -0.000 0.000 0.288 53 L C -0.814 175.717 176.870 -0.565 0.000 1.033 53 L CA 0.056 54.321 54.840 -0.958 0.000 0.807 53 L CB 0.917 42.074 42.059 -1.504 0.000 1.209 53 L HN 0.396 nan 8.230 nan 0.000 0.423 54 I N 6.609 126.846 120.570 -0.555 0.000 2.339 54 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 54 I C -0.422 175.557 176.117 -0.232 0.000 0.994 54 I CA -0.320 60.749 61.300 -0.385 0.000 1.191 54 I CB 1.186 38.942 38.000 -0.406 0.000 1.343 54 I HN 0.518 nan 8.210 nan 0.000 0.458 55 I N 5.402 125.855 120.570 -0.195 0.000 2.404 55 I HA 0.443 4.613 4.170 -0.000 0.000 0.293 55 I C 0.176 176.240 176.117 -0.087 0.000 0.992 55 I CA 0.049 61.282 61.300 -0.113 0.000 1.149 55 I CB 1.931 39.856 38.000 -0.126 0.000 1.315 55 I HN 0.563 nan 8.210 nan 0.000 0.446 56 S N 2.722 118.424 115.700 0.003 0.000 2.843 56 S HA 0.526 4.996 4.470 -0.000 0.000 0.301 56 S C -0.418 174.236 174.600 0.091 0.000 1.206 56 S CA -0.402 57.833 58.200 0.058 0.000 0.875 56 S CB 1.527 64.834 63.200 0.180 0.000 1.248 56 S HN 0.725 nan 8.310 nan 0.000 0.555 57 T N 0.799 115.429 114.554 0.128 0.000 2.788 57 T HA 0.430 4.780 4.350 -0.000 0.000 0.287 57 T C -1.711 173.040 174.700 0.085 0.000 1.007 57 T CA -1.008 61.148 62.100 0.094 0.000 1.005 57 T CB 0.601 69.527 68.868 0.096 0.000 1.012 57 T HN 0.431 nan 8.240 nan 0.000 0.530 58 P HA -0.218 nan 4.420 nan 0.000 0.215 58 P C 1.513 178.838 177.300 0.042 0.000 1.153 58 P CA 1.425 64.552 63.100 0.045 0.000 0.853 58 P CB 0.137 31.856 31.700 0.032 0.000 0.788 59 Q N -0.216 119.609 119.800 0.041 0.000 2.083 59 Q HA -0.127 4.213 4.340 -0.000 0.000 0.198 59 Q C 1.561 177.577 176.000 0.026 0.000 0.969 59 Q CA 1.489 57.307 55.803 0.025 0.000 0.838 59 Q CB -0.228 28.521 28.738 0.018 0.000 0.900 59 Q HN 0.142 nan 8.270 nan 0.000 0.436 60 D N -0.543 119.900 120.400 0.072 0.000 2.305 60 D HA -0.034 4.606 4.640 -0.000 0.000 0.206 60 D C 1.622 178.031 176.300 0.182 0.000 0.974 60 D CA 0.817 54.866 54.000 0.082 0.000 0.871 60 D CB 0.030 40.936 40.800 0.176 0.000 0.947 60 D HN 0.230 nan 8.370 nan 0.000 0.516 61 T N 2.089 116.773 114.554 0.216 0.000 2.665 61 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 61 T C -0.755 173.994 174.700 0.081 0.000 1.035 61 T CA 1.465 63.714 62.100 0.249 0.000 1.151 61 T CB -1.067 67.895 68.868 0.157 0.000 0.862 61 T HN 0.260 nan 8.240 nan 0.000 0.438 62 P HA -0.102 nan 4.420 nan 0.000 0.218 62 P C 1.319 178.536 177.300 -0.138 0.000 1.148 62 P CA 1.256 64.291 63.100 -0.107 0.000 0.822 62 P CB -0.078 31.579 31.700 -0.073 0.000 0.784 63 R N -1.023 119.393 120.500 -0.140 0.000 2.075 63 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 63 R C 2.515 178.664 176.300 -0.251 0.000 1.126 63 R CA 1.272 57.233 56.100 -0.232 0.000 0.963 63 R CB -0.835 29.262 30.300 -0.338 0.000 0.858 63 R HN 0.221 nan 8.270 nan 0.000 0.435 64 F N 1.015 120.946 119.950 -0.031 0.000 2.234 64 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 64 F C 2.748 178.489 175.800 -0.098 0.000 1.087 64 F CA 1.102 59.127 58.000 0.042 0.000 1.340 64 F CB -0.177 38.936 39.000 0.188 0.000 1.031 64 F HN 0.081 nan 8.300 nan 0.000 0.500 65 Q N 0.298 119.916 119.800 -0.304 0.000 2.119 65 Q HA -0.262 4.078 4.340 -0.000 0.000 0.201 65 Q C 2.308 178.152 176.000 -0.260 0.000 0.972 65 Q CA 1.535 56.906 55.803 -0.720 0.000 0.847 65 Q CB -0.155 28.085 28.738 -0.829 0.000 0.903 65 Q HN 0.493 nan 8.270 nan 0.000 0.433 66 Q N -0.127 119.571 119.800 -0.171 0.000 2.172 66 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 66 Q C 2.031 177.999 176.000 -0.054 0.000 0.964 66 Q CA 0.736 56.476 55.803 -0.105 0.000 0.855 66 Q CB -0.001 28.676 28.738 -0.101 0.000 0.918 66 Q HN 0.460 nan 8.270 nan 0.000 0.444 67 L N 0.154 121.369 121.223 -0.014 0.000 2.072 67 L HA -0.091 4.248 4.340 -0.000 0.000 0.205 67 L C 1.833 178.758 176.870 0.091 0.000 1.079 67 L CA 1.190 56.070 54.840 0.066 0.000 0.752 67 L CB -0.004 42.137 42.059 0.136 0.000 0.906 67 L HN 0.372 nan 8.230 nan 0.000 0.436 68 L N -1.417 119.870 121.223 0.107 0.000 2.515 68 L HA 0.291 4.631 4.340 -0.000 0.000 0.223 68 L C 1.376 178.204 176.870 -0.071 0.000 1.079 68 L CA 0.397 55.251 54.840 0.024 0.000 0.857 68 L CB -0.333 41.860 42.059 0.223 0.000 1.050 68 L HN 0.410 nan 8.230 nan 0.000 0.476 69 G N 2.164 110.961 108.800 -0.005 0.000 2.575 69 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.267 69 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.267 69 G C 0.142 175.094 174.900 0.087 0.000 1.264 69 G CA 0.450 45.538 45.100 -0.020 0.000 0.935 69 G HN 0.529 nan 8.290 nan 0.000 0.568 70 D N 0.190 120.607 120.400 0.028 0.000 2.349 70 D HA 0.386 5.026 4.640 -0.000 0.000 0.224 70 D C 1.887 178.179 176.300 -0.014 0.000 1.029 70 D CA 1.206 55.238 54.000 0.053 0.000 0.879 70 D CB -0.373 40.447 40.800 0.033 0.000 0.906 70 D HN 2.162 nan 8.370 nan 0.000 0.528 71 G N 0.354 109.090 108.800 -0.106 0.000 2.189 71 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.267 71 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.267 71 G C 1.313 176.152 174.900 -0.103 0.000 0.975 71 G CA 1.022 46.020 45.100 -0.169 0.000 0.644 71 G HN 0.679 nan 8.290 nan 0.000 0.537 72 S N 0.486 116.141 115.700 -0.075 0.000 2.419 72 S HA -0.190 4.280 4.470 -0.000 0.000 0.233 72 S C 2.160 176.756 174.600 -0.007 0.000 1.016 72 S CA 1.698 59.887 58.200 -0.017 0.000 0.974 72 S CB -0.294 62.900 63.200 -0.011 0.000 0.786 72 S HN 0.955 nan 8.310 nan 0.000 0.492 73 Q N 0.053 119.780 119.800 -0.122 0.000 2.291 73 Q HA -0.119 4.221 4.340 -0.000 0.000 0.206 73 Q C 0.486 176.576 176.000 0.150 0.000 0.976 73 Q CA 0.979 56.732 55.803 -0.083 0.000 0.875 73 Q CB -0.501 28.077 28.738 -0.267 0.000 0.927 73 Q HN 0.849 nan 8.270 nan 0.000 0.450 74 W N 0.174 121.533 121.300 0.097 0.000 2.771 74 W HA 0.520 5.180 4.660 0.000 0.000 0.412 74 W C 0.665 177.295 176.519 0.185 0.000 0.965 74 W CA -0.570 56.859 57.345 0.140 0.000 2.045 74 W CB -0.130 29.405 29.460 0.124 0.000 1.176 74 W HN 0.352 nan 8.180 nan 0.000 0.634 75 G N 1.388 110.361 108.800 0.289 0.000 2.179 75 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.257 75 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.257 75 G C -0.109 174.815 174.900 0.041 0.000 1.010 75 G CA 0.324 45.527 45.100 0.172 0.000 0.736 75 G HN 0.215 nan 8.290 nan 0.000 0.513 76 L N -0.863 120.414 121.223 0.089 0.000 2.304 76 L HA 0.635 4.975 4.340 -0.000 0.000 0.268 76 L C 0.106 176.982 176.870 0.010 0.000 1.010 76 L CA -1.344 53.514 54.840 0.031 0.000 0.813 76 L CB 1.658 43.795 42.059 0.131 0.000 1.315 76 L HN 0.081 nan 8.230 nan 0.000 0.445 77 N N 1.914 120.615 118.700 0.001 0.000 2.626 77 N HA 0.426 5.166 4.740 -0.000 0.000 0.249 77 N C -1.493 174.015 175.510 -0.003 0.000 1.021 77 N CA -0.275 52.780 53.050 0.009 0.000 0.886 77 N CB 0.522 39.023 38.487 0.023 0.000 1.149 77 N HN 0.466 nan 8.380 nan 0.000 0.517 78 L N 2.601 123.802 121.223 -0.037 0.000 2.322 78 L HA 0.506 4.846 4.340 -0.000 0.000 0.279 78 L C 0.356 177.099 176.870 -0.212 0.000 1.036 78 L CA -0.782 53.963 54.840 -0.157 0.000 0.807 78 L CB 1.547 43.510 42.059 -0.161 0.000 1.226 78 L HN 0.406 nan 8.230 nan 0.000 0.433 79 Q N 2.059 121.604 119.800 -0.426 0.000 2.484 79 Q HA 0.577 4.917 4.340 -0.000 0.000 0.285 79 Q C -1.776 173.812 176.000 -0.687 0.000 1.097 79 Q CA -0.970 54.630 55.803 -0.337 0.000 0.802 79 Q CB 2.557 31.197 28.738 -0.164 0.000 1.444 79 Q HN 0.397 nan 8.270 nan 0.000 0.429 80 Y N -0.442 119.802 120.300 -0.093 0.000 2.512 80 Y HA 0.654 5.204 4.550 0.000 0.000 0.348 80 Y C -0.369 175.487 175.900 -0.072 0.000 0.990 80 Y CA -0.819 57.231 58.100 -0.084 0.000 1.033 80 Y CB 2.771 41.217 38.460 -0.023 0.000 1.259 80 Y HN 0.611 nan 8.280 nan 0.000 0.461 81 K N 1.026 121.460 120.400 0.055 0.000 2.542 81 K HA 0.691 5.011 4.320 -0.000 0.000 0.259 81 K C -1.981 174.638 176.600 0.032 0.000 0.932 81 K CA -0.662 55.642 56.287 0.028 0.000 0.820 81 K CB 2.119 34.603 32.500 -0.026 0.000 1.345 81 K HN 0.500 nan 8.250 nan 0.000 0.432 82 V N 3.153 123.090 119.914 0.038 0.000 2.607 82 V HA 0.211 4.331 4.120 -0.000 0.000 0.289 82 V C -0.100 176.006 176.094 0.019 0.000 1.053 82 V CA -0.390 61.933 62.300 0.038 0.000 0.996 82 V CB 1.383 33.230 31.823 0.042 0.000 0.995 82 V HN 0.745 nan 8.190 nan 0.000 0.476 83 Q N 5.594 125.405 119.800 0.018 0.000 2.400 83 Q HA 0.303 4.643 4.340 -0.000 0.000 0.255 83 Q C -2.006 174.006 176.000 0.021 0.000 1.008 83 Q CA -1.666 54.143 55.803 0.009 0.000 0.841 83 Q CB 1.861 30.599 28.738 0.000 0.000 1.220 83 Q HN 0.457 nan 8.270 nan 0.000 0.474 84 P HA -0.163 nan 4.420 nan 0.000 0.216 84 P C -0.256 177.058 177.300 0.024 0.000 1.157 84 P CA 1.081 64.193 63.100 0.021 0.000 0.880 84 P CB 0.289 31.999 31.700 0.017 0.000 0.791 85 S N -2.474 113.239 115.700 0.021 0.000 2.541 85 S HA 0.412 4.882 4.470 -0.000 0.000 0.280 85 S C -2.812 171.801 174.600 0.021 0.000 1.112 85 S CA -1.954 56.260 58.200 0.023 0.000 0.925 85 S CB 1.172 64.384 63.200 0.021 0.000 1.067 85 S HN -0.165 nan 8.310 nan 0.000 0.479 86 P HA 0.214 nan 4.420 nan 0.000 0.238 86 P C -0.645 176.665 177.300 0.017 0.000 1.729 86 P CA -0.087 63.026 63.100 0.022 0.000 1.055 86 P CB -0.367 31.350 31.700 0.028 0.000 1.980 87 D N 1.124 121.532 120.400 0.013 0.000 2.325 87 D HA 0.248 4.888 4.640 -0.000 0.000 0.234 87 D C 1.271 177.578 176.300 0.013 0.000 1.122 87 D CA 0.635 54.642 54.000 0.013 0.000 0.850 87 D CB 0.180 40.987 40.800 0.012 0.000 0.921 87 D HN 0.420 nan 8.370 nan 0.000 0.513 88 G N -0.011 108.797 108.800 0.013 0.000 2.535 88 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.662 88 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.662 88 G C 0.517 175.422 174.900 0.009 0.000 1.417 88 G CA -0.876 44.234 45.100 0.016 0.000 0.866 88 G HN 0.106 nan 8.290 nan 0.000 0.647 89 L N 1.080 122.313 121.223 0.017 0.000 2.042 89 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 89 L C 3.270 180.128 176.870 -0.020 0.000 1.076 89 L CA 2.308 57.147 54.840 -0.002 0.000 0.749 89 L CB -0.724 41.348 42.059 0.022 0.000 0.893 89 L HN 0.911 nan 8.230 nan 0.000 0.432 90 A N -0.558 122.283 122.820 0.034 0.000 2.070 90 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 90 A C 2.244 179.893 177.584 0.108 0.000 1.159 90 A CA 1.479 53.589 52.037 0.122 0.000 0.656 90 A CB -0.544 18.505 19.000 0.081 0.000 0.800 90 A HN 0.512 nan 8.150 nan 0.000 0.453 91 Q N -0.678 119.135 119.800 0.022 0.000 2.364 91 Q HA -0.057 4.283 4.340 -0.000 0.000 0.209 91 Q C 2.024 177.992 176.000 -0.053 0.000 0.977 91 Q CA 0.891 56.697 55.803 0.005 0.000 0.885 91 Q CB -0.325 28.410 28.738 -0.004 0.000 0.941 91 Q HN 0.685 nan 8.270 nan 0.000 0.464 92 A N -0.164 122.553 122.820 -0.172 0.000 1.978 92 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 92 A C 1.384 178.724 177.584 -0.408 0.000 1.170 92 A CA 1.123 52.949 52.037 -0.351 0.000 0.636 92 A CB -0.631 18.033 19.000 -0.560 0.000 0.810 92 A HN 0.495 nan 8.150 nan 0.000 0.448 93 F N -0.769 119.163 119.950 -0.030 0.000 2.615 93 F HA 0.175 4.702 4.527 -0.000 0.000 0.297 93 F C 1.880 177.677 175.800 -0.004 0.000 1.124 93 F CA 0.330 58.319 58.000 -0.019 0.000 1.451 93 F CB -0.152 38.805 39.000 -0.071 0.000 1.103 93 F HN 0.125 nan 8.300 nan 0.000 0.569 94 I N -0.302 120.338 120.570 0.118 0.000 2.296 94 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 94 I C 2.228 178.373 176.117 0.048 0.000 1.087 94 I CA 1.045 62.390 61.300 0.075 0.000 1.393 94 I CB -0.347 37.683 38.000 0.050 0.000 1.093 94 I HN 0.008 nan 8.210 nan 0.000 0.421 95 I N 1.032 121.611 120.570 0.015 0.000 2.208 95 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 95 I C 2.108 178.236 176.117 0.019 0.000 1.097 95 I CA 1.709 63.011 61.300 0.003 0.000 1.363 95 I CB -0.608 37.374 38.000 -0.030 0.000 1.051 95 I HN 0.270 nan 8.210 nan 0.000 0.413 96 G N -0.054 108.758 108.800 0.020 0.000 3.383 96 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.251 96 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.251 96 G C 1.206 176.213 174.900 0.178 0.000 1.203 96 G CA -0.051 45.107 45.100 0.096 0.000 0.852 96 G HN 0.462 nan 8.290 nan 0.000 0.531 97 E N 0.741 121.016 120.200 0.125 0.000 2.058 97 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 97 E C 1.941 178.596 176.600 0.092 0.000 0.997 97 E CA 1.579 58.047 56.400 0.114 0.000 0.801 97 E CB 0.015 29.765 29.700 0.083 0.000 0.746 97 E HN 0.438 nan 8.360 nan 0.000 0.450 98 E N 0.196 120.449 120.200 0.088 0.000 2.072 98 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 98 E C 1.713 178.353 176.600 0.067 0.000 0.985 98 E CA 1.294 57.729 56.400 0.058 0.000 0.801 98 E CB -0.466 29.270 29.700 0.059 0.000 0.750 98 E HN 0.366 nan 8.360 nan 0.000 0.452 99 F N 1.170 121.115 119.950 -0.008 0.000 2.126 99 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 99 F C 1.824 177.624 175.800 0.000 0.000 1.096 99 F CA 1.423 59.416 58.000 -0.012 0.000 1.255 99 F CB -0.163 38.824 39.000 -0.022 0.000 0.997 99 F HN -0.051 nan 8.300 nan 0.000 0.479 100 I N -0.085 120.415 120.570 -0.116 0.000 2.315 100 I HA -0.054 4.116 4.170 -0.000 0.000 0.248 100 I C 2.115 178.139 176.117 -0.156 0.000 1.117 100 I CA 0.858 62.050 61.300 -0.180 0.000 1.404 100 I CB -1.311 36.735 38.000 0.078 0.000 1.071 100 I HN 0.468 nan 8.210 nan 0.000 0.419 101 G N 0.937 109.679 108.800 -0.098 0.000 2.591 101 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.298 101 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.298 101 G C 0.488 175.385 174.900 -0.005 0.000 1.195 101 G CA 0.720 45.737 45.100 -0.139 0.000 0.989 101 G HN 0.563 nan 8.290 nan 0.000 0.551 102 H N 1.569 120.617 119.070 -0.038 0.000 2.549 102 H HA 0.268 4.824 4.556 0.000 0.000 0.279 102 H C 0.057 175.375 175.328 -0.017 0.000 1.018 102 H CA -0.213 55.823 56.048 -0.020 0.000 1.175 102 H CB 0.310 30.061 29.762 -0.018 0.000 1.485 102 H HN 0.341 nan 8.280 nan 0.000 0.543 103 D N 0.688 121.131 120.400 0.072 0.000 2.432 103 D HA 0.065 4.705 4.640 -0.000 0.000 0.258 103 D C 0.006 176.343 176.300 0.062 0.000 1.146 103 D CA -0.302 53.722 54.000 0.040 0.000 1.015 103 D CB 1.007 41.791 40.800 -0.025 0.000 1.107 103 D HN 0.111 nan 8.370 nan 0.000 0.529 104 D N -0.412 120.031 120.400 0.072 0.000 2.344 104 D HA 0.303 4.943 4.640 -0.000 0.000 0.244 104 D C -0.361 176.020 176.300 0.135 0.000 1.134 104 D CA 0.086 54.156 54.000 0.117 0.000 0.930 104 D CB 0.995 41.864 40.800 0.116 0.000 1.175 104 D HN 0.171 nan 8.370 nan 0.000 0.437 105 C N 0.765 120.190 119.300 0.208 0.000 3.171 105 C HA 0.745 5.205 4.460 -0.000 0.000 0.336 105 C C -0.987 174.151 174.990 0.248 0.000 1.198 105 C CA -0.376 58.781 59.018 0.231 0.000 1.319 105 C CB 0.672 28.585 27.740 0.288 0.000 1.682 105 C HN 0.665 nan 8.230 nan 0.000 0.497 106 A N 3.364 126.252 122.820 0.114 0.000 2.294 106 A HA 0.889 5.209 4.320 -0.000 0.000 0.330 106 A C -1.265 176.324 177.584 0.008 0.000 1.133 106 A CA -0.484 51.464 52.037 -0.148 0.000 0.836 106 A CB 1.234 19.919 19.000 -0.525 0.000 1.190 106 A HN 1.358 nan 8.150 nan 0.000 0.492 107 L N 1.762 123.000 121.223 0.024 0.000 2.410 107 L HA 0.784 5.124 4.340 -0.000 0.000 0.270 107 L C -1.214 175.738 176.870 0.137 0.000 0.983 107 L CA -0.536 54.370 54.840 0.111 0.000 0.822 107 L CB 1.920 44.116 42.059 0.228 0.000 1.285 107 L HN 0.721 nan 8.230 nan 0.000 0.409 108 V N 5.993 125.960 119.914 0.089 0.000 2.760 108 V HA 0.535 4.655 4.120 -0.000 0.000 0.309 108 V C -0.733 175.459 176.094 0.163 0.000 1.077 108 V CA -0.674 61.704 62.300 0.129 0.000 0.910 108 V CB 2.167 34.022 31.823 0.055 0.000 1.008 108 V HN 0.761 nan 8.190 nan 0.000 0.424 109 L N 5.684 127.055 121.223 0.245 0.000 2.380 109 L HA 0.361 4.701 4.340 -0.000 0.000 0.273 109 L C 1.837 178.809 176.870 0.169 0.000 1.138 109 L CA 0.558 55.522 54.840 0.207 0.000 0.832 109 L CB 0.910 43.130 42.059 0.268 0.000 1.124 109 L HN 0.845 nan 8.230 nan 0.000 0.454 110 G N 1.193 110.055 108.800 0.103 0.000 2.498 110 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 110 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 110 G C 0.806 175.783 174.900 0.129 0.000 1.119 110 G CA 0.652 45.806 45.100 0.091 0.000 0.766 110 G HN 0.877 nan 8.290 nan 0.000 0.552 111 D N -0.653 119.818 120.400 0.119 0.000 2.424 111 D HA 0.025 4.665 4.640 -0.000 0.000 0.220 111 D C 0.023 176.351 176.300 0.048 0.000 1.150 111 D CA -0.509 53.540 54.000 0.081 0.000 0.831 111 D CB -0.731 40.101 40.800 0.053 0.000 0.981 111 D HN 0.172 nan 8.370 nan 0.000 0.500 112 N N 0.724 119.496 118.700 0.121 0.000 2.426 112 N HA 0.329 5.069 4.740 -0.000 0.000 0.275 112 N C -0.534 175.013 175.510 0.061 0.000 1.019 112 N CA -0.496 52.604 53.050 0.084 0.000 0.941 112 N CB 1.808 40.481 38.487 0.309 0.000 1.123 112 N HN 0.053 nan 8.380 nan 0.000 0.486 113 I N 3.389 123.860 120.570 -0.166 0.000 2.339 113 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 113 I C -0.863 175.164 176.117 -0.150 0.000 0.994 113 I CA -0.531 60.733 61.300 -0.060 0.000 1.191 113 I CB 0.593 38.471 38.000 -0.203 0.000 1.343 113 I HN 0.280 nan 8.210 nan 0.000 0.458 114 F N 6.304 126.381 119.950 0.213 0.000 2.469 114 F HA 0.565 5.092 4.527 -0.000 0.000 0.332 114 F C -0.466 175.512 175.800 0.297 0.000 1.103 114 F CA -0.786 57.323 58.000 0.183 0.000 0.979 114 F CB 1.609 40.634 39.000 0.041 0.000 1.137 114 F HN 0.296 nan 8.300 nan 0.000 0.463 115 Y N 0.991 121.498 120.300 0.344 0.000 2.480 115 Y HA 0.691 5.240 4.550 -0.000 0.000 0.329 115 Y C -0.722 175.419 175.900 0.401 0.000 1.127 115 Y CA -0.943 57.363 58.100 0.344 0.000 1.037 115 Y CB 2.079 40.755 38.460 0.359 0.000 1.320 115 Y HN 0.847 nan 8.280 nan 0.000 0.446 116 G N 3.663 112.096 108.800 -0.611 0.000 2.358 116 G HA2 0.122 4.082 3.960 -0.000 0.000 0.303 116 G HA3 0.122 4.082 3.960 -0.000 0.000 0.303 116 G C -2.189 172.551 174.900 -0.267 0.000 1.537 116 G CA -1.106 43.739 45.100 -0.425 0.000 0.928 116 G HN 0.987 nan 8.290 nan 0.000 0.656 117 H N 1.208 120.057 119.070 -0.369 0.000 2.929 117 H HA 0.273 4.829 4.556 -0.000 0.000 0.317 117 H C 0.339 175.609 175.328 -0.096 0.000 1.031 117 H CA 1.789 57.714 56.048 -0.205 0.000 1.466 117 H CB 0.662 30.314 29.762 -0.184 0.000 1.482 117 H HN 0.608 nan 8.280 nan 0.000 0.561 118 D N 3.111 123.171 120.400 -0.567 0.000 3.099 118 D HA -0.237 4.403 4.640 -0.000 0.000 0.213 118 D C 1.648 177.946 176.300 -0.002 0.000 1.121 118 D CA 0.901 54.706 54.000 -0.325 0.000 0.951 118 D CB -1.224 39.390 40.800 -0.310 0.000 1.102 118 D HN 0.526 nan 8.370 nan 0.000 0.423 119 L N 0.642 121.927 121.223 0.105 0.000 2.043 119 L HA -0.038 4.302 4.340 -0.000 0.000 0.212 119 L C -0.854 175.958 176.870 -0.096 0.000 1.075 119 L CA 2.373 57.232 54.840 0.031 0.000 0.752 119 L CB -1.176 40.904 42.059 0.033 0.000 0.891 119 L HN 0.024 nan 8.230 nan 0.000 0.432 120 P HA -0.226 nan 4.420 nan 0.000 0.215 120 P C 1.500 178.748 177.300 -0.087 0.000 1.157 120 P CA 1.730 64.785 63.100 -0.075 0.000 0.868 120 P CB -0.102 31.562 31.700 -0.060 0.000 0.788 121 K N -0.364 119.987 120.400 -0.081 0.000 2.032 121 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 121 K C 1.986 178.541 176.600 -0.075 0.000 1.048 121 K CA 1.355 57.599 56.287 -0.071 0.000 0.927 121 K CB -0.876 31.587 32.500 -0.062 0.000 0.712 121 K HN -0.066 nan 8.250 nan 0.000 0.441 122 L N 1.411 122.588 121.223 -0.077 0.000 2.043 122 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 122 L C 2.180 178.983 176.870 -0.111 0.000 1.075 122 L CA 1.807 56.598 54.840 -0.083 0.000 0.752 122 L CB -0.339 41.612 42.059 -0.179 0.000 0.891 122 L HN 0.326 nan 8.230 nan 0.000 0.432 123 M N -1.193 118.289 119.600 -0.197 0.000 2.175 123 M HA -0.198 4.282 4.480 -0.000 0.000 0.264 123 M C 2.190 178.298 176.300 -0.321 0.000 1.063 123 M CA 1.772 56.913 55.300 -0.265 0.000 1.119 123 M CB -0.570 31.919 32.600 -0.185 0.000 1.377 123 M HN 0.370 nan 8.290 nan 0.000 0.415 124 E N 0.907 120.995 120.200 -0.187 0.000 2.130 124 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 124 E C 1.906 178.403 176.600 -0.172 0.000 0.998 124 E CA 1.477 57.785 56.400 -0.153 0.000 0.806 124 E CB 0.054 29.700 29.700 -0.090 0.000 0.738 124 E HN 0.496 nan 8.360 nan 0.000 0.459 125 A N 1.052 123.773 122.820 -0.164 0.000 1.898 125 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 125 A C 2.386 179.837 177.584 -0.223 0.000 1.181 125 A CA 1.741 53.688 52.037 -0.149 0.000 0.620 125 A CB -0.718 18.216 19.000 -0.109 0.000 0.819 125 A HN 0.419 nan 8.150 nan 0.000 0.442 126 A N -0.555 122.050 122.820 -0.359 0.000 1.877 126 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 126 A C 2.197 179.486 177.584 -0.492 0.000 1.186 126 A CA 1.722 53.442 52.037 -0.529 0.000 0.620 126 A CB -1.023 17.391 19.000 -0.978 0.000 0.822 126 A HN 0.404 nan 8.150 nan 0.000 0.443 127 V N 1.184 120.775 119.914 -0.538 0.000 2.392 127 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 127 V C 1.897 177.932 176.094 -0.098 0.000 1.059 127 V CA 2.134 64.297 62.300 -0.228 0.000 1.051 127 V CB -0.808 30.935 31.823 -0.135 0.000 0.658 127 V HN 0.576 nan 8.190 nan 0.000 0.455 128 N N -0.485 118.146 118.700 -0.115 0.000 2.373 128 N HA 0.008 4.748 4.740 -0.000 0.000 0.181 128 N C 0.881 176.356 175.510 -0.059 0.000 1.082 128 N CA 0.128 53.139 53.050 -0.066 0.000 0.885 128 N CB 0.004 38.454 38.487 -0.061 0.000 0.977 128 N HN 0.479 nan 8.380 nan 0.000 0.462 129 K N 2.004 122.354 120.400 -0.084 0.000 2.472 129 K HA -0.073 4.247 4.320 -0.000 0.000 0.280 129 K C 1.020 177.603 176.600 -0.028 0.000 1.028 129 K CA 0.119 56.367 56.287 -0.065 0.000 1.045 129 K CB 0.697 33.141 32.500 -0.094 0.000 0.902 129 K HN -0.066 nan 8.250 nan 0.000 0.478 130 E N 1.397 121.586 120.200 -0.018 0.000 2.058 130 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 130 E C 0.426 177.035 176.600 0.015 0.000 0.997 130 E CA 1.389 57.789 56.400 -0.001 0.000 0.801 130 E CB 0.095 29.793 29.700 -0.003 0.000 0.746 130 E HN 0.755 nan 8.360 nan 0.000 0.450 131 S N -3.138 112.573 115.700 0.019 0.000 2.688 131 S HA 0.652 5.122 4.470 -0.000 0.000 0.275 131 S C 0.378 175.013 174.600 0.058 0.000 1.175 131 S CA -0.215 58.016 58.200 0.050 0.000 0.818 131 S CB 1.917 65.147 63.200 0.049 0.000 1.157 131 S HN 0.453 nan 8.310 nan 0.000 0.482 132 G N 0.371 109.254 108.800 0.138 0.000 2.527 132 G HA2 0.430 4.390 3.960 -0.000 0.000 0.227 132 G HA3 0.430 4.390 3.960 -0.000 0.000 0.227 132 G C -0.187 174.663 174.900 -0.083 0.000 1.291 132 G CA -0.145 45.052 45.100 0.162 0.000 0.904 132 G HN 2.217 nan 8.290 nan 0.000 0.577 133 A N -1.962 120.656 122.820 -0.337 0.000 2.587 133 A HA 0.955 5.275 4.320 -0.000 0.000 0.293 133 A C -0.333 177.015 177.584 -0.393 0.000 1.087 133 A CA 0.680 52.388 52.037 -0.548 0.000 0.692 133 A CB 1.854 20.163 19.000 -1.152 0.000 1.291 133 A HN 1.746 nan 8.150 nan 0.000 0.407 134 T N 0.942 115.258 114.554 -0.397 0.000 2.881 134 T HA 0.644 4.994 4.350 -0.000 0.000 0.290 134 T C -0.350 174.048 174.700 -0.503 0.000 1.000 134 T CA -0.199 61.651 62.100 -0.417 0.000 0.978 134 T CB 1.155 69.773 68.868 -0.416 0.000 0.997 134 T HN 1.703 nan 8.240 nan 0.000 0.443 135 V N 0.042 119.605 119.914 -0.585 0.000 3.141 135 V HA 0.913 5.033 4.120 -0.000 0.000 0.312 135 V C -1.609 173.978 176.094 -0.845 0.000 1.157 135 V CA -1.298 60.672 62.300 -0.551 0.000 1.041 135 V CB 1.732 33.443 31.823 -0.186 0.000 1.071 135 V HN 0.707 nan 8.190 nan 0.000 0.441 136 F N 0.674 120.508 119.950 -0.192 0.000 2.508 136 F HA 0.880 5.407 4.527 -0.000 0.000 0.325 136 F C 0.534 176.277 175.800 -0.095 0.000 1.090 136 F CA -0.400 57.509 58.000 -0.150 0.000 0.945 136 F CB 2.054 40.925 39.000 -0.215 0.000 1.156 136 F HN 0.871 nan 8.300 nan 0.000 0.463 137 A N 2.950 125.886 122.820 0.194 0.000 2.288 137 A HA 0.666 4.986 4.320 -0.000 0.000 0.320 137 A C -1.988 175.877 177.584 0.468 0.000 1.217 137 A CA -0.530 51.688 52.037 0.301 0.000 0.840 137 A CB 0.415 19.637 19.000 0.371 0.000 1.179 137 A HN 0.740 nan 8.150 nan 0.000 0.504 138 Y N 2.353 122.820 120.300 0.279 0.000 2.442 138 Y HA 0.360 4.910 4.550 0.000 0.000 0.344 138 Y C -0.119 175.869 175.900 0.146 0.000 0.976 138 Y CA -0.689 57.571 58.100 0.266 0.000 1.040 138 Y CB 1.337 39.909 38.460 0.186 0.000 1.228 138 Y HN 0.794 nan 8.280 nan 0.000 0.451 139 H N 5.824 124.609 119.070 -0.476 0.000 2.819 139 H HA 0.509 5.065 4.556 -0.000 0.000 0.303 139 H C -0.891 174.203 175.328 -0.390 0.000 1.058 139 H CA 0.553 56.173 56.048 -0.712 0.000 1.471 139 H CB 0.455 29.747 29.762 -0.782 0.000 1.480 139 H HN 0.628 nan 8.280 nan 0.000 0.517 140 V N 3.048 122.814 119.914 -0.247 0.000 3.102 140 V HA 0.278 4.398 4.120 -0.000 0.000 0.312 140 V C 0.976 177.037 176.094 -0.054 0.000 1.135 140 V CA -0.684 61.610 62.300 -0.011 0.000 1.022 140 V CB 2.065 33.931 31.823 0.072 0.000 1.056 140 V HN 0.850 nan 8.190 nan 0.000 0.436 141 N N 0.089 118.807 118.700 0.030 0.000 2.354 141 N HA -0.042 4.698 4.740 -0.000 0.000 0.179 141 N C 0.089 175.617 175.510 0.030 0.000 1.021 141 N CA 1.280 54.347 53.050 0.029 0.000 0.887 141 N CB 0.310 38.819 38.487 0.036 0.000 0.974 141 N HN 0.883 nan 8.380 nan 0.000 0.437 142 D N 1.048 121.491 120.400 0.072 0.000 2.607 142 D HA 0.274 4.914 4.640 -0.000 0.000 0.318 142 D C -1.701 174.701 176.300 0.170 0.000 1.212 142 D CA -2.067 51.985 54.000 0.087 0.000 0.861 142 D CB 1.149 41.989 40.800 0.067 0.000 1.064 142 D HN 0.015 nan 8.370 nan 0.000 0.500 143 P HA -0.206 nan 4.420 nan 0.000 0.218 143 P C 0.748 178.179 177.300 0.219 0.000 1.146 143 P CA 1.025 64.256 63.100 0.219 0.000 0.813 143 P CB 0.490 32.247 31.700 0.094 0.000 0.778 144 E N 0.491 120.757 120.200 0.111 0.000 2.219 144 E HA -0.168 4.182 4.350 -0.000 0.000 0.198 144 E C 2.046 178.651 176.600 0.008 0.000 0.998 144 E CA 1.077 57.512 56.400 0.058 0.000 0.818 144 E CB -0.874 28.841 29.700 0.024 0.000 0.741 144 E HN 0.340 nan 8.360 nan 0.000 0.477 145 R N -0.786 119.677 120.500 -0.063 0.000 2.276 145 R HA 0.061 4.401 4.340 -0.000 0.000 0.203 145 R C 0.074 176.102 176.300 -0.454 0.000 1.017 145 R CA 0.609 56.516 56.100 -0.322 0.000 1.010 145 R CB 0.068 30.028 30.300 -0.567 0.000 0.900 145 R HN 0.216 nan 8.270 nan 0.000 0.469 146 Y N -1.566 118.797 120.300 0.104 0.000 2.805 146 Y HA 0.531 5.081 4.550 -0.000 0.000 0.321 146 Y C 1.056 177.032 175.900 0.128 0.000 1.203 146 Y CA -1.587 56.601 58.100 0.148 0.000 1.165 146 Y CB 0.363 38.957 38.460 0.224 0.000 1.371 146 Y HN -0.162 nan 8.280 nan 0.000 0.564 147 G N 0.424 109.438 108.800 0.356 0.000 2.370 147 G HA2 0.472 4.432 3.960 -0.000 0.000 0.272 147 G HA3 0.472 4.432 3.960 -0.000 0.000 0.272 147 G C -1.347 173.685 174.900 0.219 0.000 1.208 147 G CA -0.244 44.993 45.100 0.229 0.000 0.856 147 G HN 0.320 nan 8.290 nan 0.000 0.500 148 V N 3.144 123.153 119.914 0.158 0.000 2.459 148 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 148 V C 0.223 176.362 176.094 0.074 0.000 1.029 148 V CA -0.852 61.533 62.300 0.142 0.000 0.874 148 V CB 1.559 33.463 31.823 0.134 0.000 0.985 148 V HN 0.661 nan 8.190 nan 0.000 0.438 149 V N 4.624 124.572 119.914 0.056 0.000 2.472 149 V HA 0.600 4.720 4.120 -0.000 0.000 0.290 149 V C -0.122 175.849 176.094 -0.205 0.000 1.037 149 V CA -0.204 62.009 62.300 -0.144 0.000 0.908 149 V CB 1.569 33.198 31.823 -0.324 0.000 0.985 149 V HN 1.054 nan 8.190 nan 0.000 0.454 150 E N 5.249 125.294 120.200 -0.258 0.000 2.175 150 E HA 0.494 4.844 4.350 -0.000 0.000 0.278 150 E C -1.666 174.751 176.600 -0.303 0.000 0.969 150 E CA -0.608 55.713 56.400 -0.131 0.000 0.796 150 E CB 1.195 30.874 29.700 -0.035 0.000 1.104 150 E HN 0.667 nan 8.360 nan 0.000 0.395 151 F N 2.512 122.465 119.950 0.006 0.000 2.522 151 F HA 0.247 4.774 4.527 -0.000 0.000 0.324 151 F C 0.399 176.195 175.800 -0.005 0.000 1.077 151 F CA -0.879 57.110 58.000 -0.019 0.000 0.944 151 F CB 1.206 40.172 39.000 -0.057 0.000 1.175 151 F HN 0.496 nan 8.300 nan 0.000 0.468 152 D N 0.179 120.682 120.400 0.172 0.000 2.440 152 D HA 0.173 4.813 4.640 -0.000 0.000 0.269 152 D C 0.753 177.110 176.300 0.095 0.000 1.249 152 D CA -0.328 53.733 54.000 0.102 0.000 1.055 152 D CB 0.360 41.197 40.800 0.061 0.000 1.104 152 D HN 0.376 nan 8.370 nan 0.000 0.561 153 Q N -0.988 118.847 119.800 0.059 0.000 2.135 153 Q HA -0.066 4.274 4.340 -0.000 0.000 0.204 153 Q C 2.184 178.201 176.000 0.029 0.000 0.981 153 Q CA 2.954 58.781 55.803 0.041 0.000 0.856 153 Q CB -1.086 27.670 28.738 0.030 0.000 0.902 153 Q HN 0.664 nan 8.270 nan 0.000 0.425 154 K N -0.084 120.336 120.400 0.033 0.000 2.432 154 K HA 0.285 4.605 4.320 -0.000 0.000 0.196 154 K C 1.384 177.997 176.600 0.021 0.000 1.038 154 K CA 1.009 57.309 56.287 0.022 0.000 0.986 154 K CB -0.702 31.812 32.500 0.023 0.000 0.782 154 K HN 0.496 nan 8.250 nan 0.000 0.485 155 G N -0.622 108.207 108.800 0.049 0.000 2.144 155 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 155 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 155 G C 0.321 175.339 174.900 0.196 0.000 0.988 155 G CA 0.240 45.364 45.100 0.041 0.000 0.659 155 G HN 0.630 nan 8.290 nan 0.000 0.522 156 T N 1.432 116.091 114.554 0.174 0.000 2.817 156 T HA 0.632 4.982 4.350 -0.000 0.000 0.293 156 T C 0.730 175.499 174.700 0.116 0.000 0.964 156 T CA 0.492 62.676 62.100 0.141 0.000 1.085 156 T CB 1.658 70.560 68.868 0.057 0.000 0.921 156 T HN 1.348 nan 8.240 nan 0.000 0.502 157 A N 2.679 125.492 122.820 -0.011 0.000 2.492 157 A HA 0.393 4.712 4.320 -0.000 0.000 0.254 157 A C 1.292 178.765 177.584 -0.185 0.000 1.091 157 A CA -0.493 51.329 52.037 -0.357 0.000 0.768 157 A CB -0.136 18.605 19.000 -0.432 0.000 1.028 157 A HN 0.982 nan 8.150 nan 0.000 0.498 158 V N 0.371 120.179 119.914 -0.177 0.000 3.604 158 V HA 0.440 4.560 4.120 -0.000 0.000 0.277 158 V C 0.395 176.442 176.094 -0.079 0.000 1.399 158 V CA 0.828 63.076 62.300 -0.088 0.000 1.034 158 V CB -1.049 30.750 31.823 -0.040 0.000 0.824 158 V HN 1.453 nan 8.190 nan 0.000 0.439 159 S N -0.086 115.547 115.700 -0.112 0.000 2.567 159 S HA 0.779 5.249 4.470 -0.000 0.000 0.270 159 S C -1.485 173.068 174.600 -0.078 0.000 1.152 159 S CA -0.754 57.406 58.200 -0.068 0.000 0.835 159 S CB 1.873 65.052 63.200 -0.036 0.000 1.115 159 S HN 0.298 nan 8.310 nan 0.000 0.459 160 L N 1.150 122.354 121.223 -0.032 0.000 2.381 160 L HA 0.716 5.056 4.340 -0.000 0.000 0.268 160 L C -0.679 176.205 176.870 0.022 0.000 0.997 160 L CA -0.584 54.253 54.840 -0.005 0.000 0.818 160 L CB 2.215 44.283 42.059 0.017 0.000 1.310 160 L HN 0.804 nan 8.230 nan 0.000 0.416 161 E N 1.391 121.616 120.200 0.042 0.000 2.275 161 E HA 0.297 4.647 4.350 -0.000 0.000 0.270 161 E C -1.458 175.185 176.600 0.071 0.000 0.882 161 E CA -0.892 55.538 56.400 0.048 0.000 0.758 161 E CB 3.085 32.810 29.700 0.042 0.000 1.195 161 E HN 0.354 nan 8.360 nan 0.000 0.419 162 E N 2.912 123.152 120.200 0.066 0.000 2.194 162 E HA 0.067 4.417 4.350 -0.000 0.000 0.284 162 E C -0.882 175.754 176.600 0.060 0.000 1.035 162 E CA -0.215 56.231 56.400 0.077 0.000 0.836 162 E CB 0.316 30.056 29.700 0.067 0.000 1.070 162 E HN 0.390 nan 8.360 nan 0.000 0.401 163 K N 3.982 124.421 120.400 0.066 0.000 3.730 163 K HA -0.150 4.170 4.320 -0.000 0.000 0.276 163 K C -2.146 174.475 176.600 0.035 0.000 0.904 163 K CA 0.611 56.921 56.287 0.038 0.000 0.741 163 K CB -1.326 31.179 32.500 0.008 0.000 1.542 163 K HN 0.568 nan 8.250 nan 0.000 0.446 164 P HA -0.017 nan 4.420 nan 0.000 0.275 164 P C 0.954 178.273 177.300 0.031 0.000 1.228 164 P CA -0.176 62.947 63.100 0.038 0.000 0.786 164 P CB 0.775 32.503 31.700 0.046 0.000 0.927 165 L N 0.821 122.058 121.223 0.024 0.000 2.131 165 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 165 L C 1.246 178.130 176.870 0.023 0.000 1.092 165 L CA 1.608 56.459 54.840 0.019 0.000 0.759 165 L CB -0.356 41.712 42.059 0.015 0.000 0.903 165 L HN 0.483 nan 8.230 nan 0.000 0.435 166 Q N -0.433 119.384 119.800 0.028 0.000 2.616 166 Q HA 0.293 4.633 4.340 -0.000 0.000 0.250 166 Q C -2.327 173.697 176.000 0.041 0.000 0.991 166 Q CA -1.864 53.958 55.803 0.032 0.000 0.707 166 Q CB 1.665 30.420 28.738 0.028 0.000 1.247 166 Q HN -0.045 nan 8.270 nan 0.000 0.491 167 P HA -0.087 nan 4.420 nan 0.000 0.262 167 P C -0.093 177.247 177.300 0.067 0.000 1.182 167 P CA 0.358 63.495 63.100 0.062 0.000 0.761 167 P CB 0.696 32.434 31.700 0.062 0.000 0.795 168 K N 0.888 121.335 120.400 0.078 0.000 2.444 168 K HA 0.127 4.447 4.320 -0.000 0.000 0.193 168 K C 0.690 177.368 176.600 0.129 0.000 1.024 168 K CA 0.279 56.618 56.287 0.087 0.000 1.077 168 K CB 0.146 32.690 32.500 0.073 0.000 0.833 168 K HN 0.616 nan 8.250 nan 0.000 0.517 169 S N -1.192 114.594 115.700 0.144 0.000 2.643 169 S HA 0.206 4.676 4.470 -0.000 0.000 0.266 169 S C -0.975 173.689 174.600 0.106 0.000 1.130 169 S CA -1.036 57.282 58.200 0.198 0.000 0.817 169 S CB 0.609 64.048 63.200 0.398 0.000 1.107 169 S HN 0.013 nan 8.310 nan 0.000 0.471 170 N N 0.181 118.871 118.700 -0.017 0.000 2.251 170 N HA 0.208 4.948 4.740 -0.000 0.000 0.217 170 N C -1.368 173.859 175.510 -0.472 0.000 1.124 170 N CA 0.196 53.048 53.050 -0.330 0.000 0.843 170 N CB 0.008 38.064 38.487 -0.719 0.000 1.024 170 N HN 0.533 nan 8.380 nan 0.000 0.501 171 Y N 1.072 121.382 120.300 0.017 0.000 2.404 171 Y HA 0.463 5.013 4.550 -0.000 0.000 0.344 171 Y C 0.550 176.534 175.900 0.140 0.000 0.970 171 Y CA -0.787 57.387 58.100 0.123 0.000 1.180 171 Y CB 1.001 39.660 38.460 0.332 0.000 1.138 171 Y HN -0.046 nan 8.280 nan 0.000 0.510 172 A N 2.927 125.871 122.820 0.207 0.000 2.282 172 A HA 0.721 5.041 4.320 -0.000 0.000 0.319 172 A C -0.782 176.854 177.584 0.086 0.000 1.121 172 A CA -0.719 51.418 52.037 0.168 0.000 0.836 172 A CB 0.667 19.702 19.000 0.058 0.000 1.146 172 A HN 0.501 nan 8.150 nan 0.000 0.494 173 V N 2.319 122.273 119.914 0.067 0.000 2.461 173 V HA 0.335 4.455 4.120 -0.000 0.000 0.275 173 V C 1.211 177.133 176.094 -0.286 0.000 1.047 173 V CA 0.149 62.428 62.300 -0.035 0.000 0.955 173 V CB 0.728 32.606 31.823 0.093 0.000 0.988 173 V HN 1.140 nan 8.190 nan 0.000 0.471 174 T N 2.095 116.270 114.554 -0.631 0.000 2.698 174 T HA 0.254 4.604 4.350 -0.000 0.000 0.295 174 T C 1.154 175.497 174.700 -0.595 0.000 1.007 174 T CA 0.131 61.500 62.100 -1.219 0.000 0.980 174 T CB 0.981 69.053 68.868 -1.327 0.000 1.036 174 T HN 0.825 nan 8.240 nan 0.000 0.526 175 G N -0.140 108.519 108.800 -0.235 0.000 3.440 175 G HA2 0.416 4.376 3.960 -0.000 0.000 0.263 175 G HA3 0.416 4.376 3.960 -0.000 0.000 0.263 175 G C -0.332 174.522 174.900 -0.078 0.000 1.236 175 G CA -0.306 44.814 45.100 0.033 0.000 0.927 175 G HN 0.636 nan 8.290 nan 0.000 0.530 176 L N 0.625 121.585 121.223 -0.438 0.000 2.343 176 L HA 0.710 5.050 4.340 -0.000 0.000 0.278 176 L C -1.740 174.860 176.870 -0.450 0.000 0.996 176 L CA -1.708 52.904 54.840 -0.381 0.000 0.831 176 L CB 1.031 42.707 42.059 -0.638 0.000 1.232 176 L HN 0.110 nan 8.230 nan 0.000 0.413 177 Y N 4.413 124.608 120.300 -0.176 0.000 2.477 177 Y HA 0.657 5.207 4.550 -0.000 0.000 0.347 177 Y C -0.989 174.537 175.900 -0.622 0.000 0.981 177 Y CA -0.954 56.969 58.100 -0.295 0.000 1.033 177 Y CB 1.742 40.094 38.460 -0.180 0.000 1.245 177 Y HN 0.358 nan 8.280 nan 0.000 0.455 178 F N 2.347 122.068 119.950 -0.383 0.000 2.467 178 F HA 0.599 5.126 4.527 -0.000 0.000 0.336 178 F C -0.892 174.561 175.800 -0.579 0.000 1.123 178 F CA -1.215 56.602 58.000 -0.304 0.000 0.964 178 F CB 1.076 39.971 39.000 -0.176 0.000 1.136 178 F HN 0.373 nan 8.300 nan 0.000 0.447 179 Y N 0.780 121.139 120.300 0.099 0.000 2.570 179 Y HA 0.395 4.945 4.550 -0.000 0.000 0.345 179 Y C -0.145 175.788 175.900 0.054 0.000 1.014 179 Y CA -1.339 56.747 58.100 -0.024 0.000 1.063 179 Y CB 1.470 39.885 38.460 -0.075 0.000 1.272 179 Y HN 0.565 nan 8.280 nan 0.000 0.477 180 D N -1.039 119.515 120.400 0.257 0.000 2.506 180 D HA 0.027 4.667 4.640 -0.000 0.000 0.272 180 D C 0.531 176.937 176.300 0.175 0.000 1.214 180 D CA -0.541 53.572 54.000 0.189 0.000 1.067 180 D CB 0.309 41.209 40.800 0.167 0.000 1.117 180 D HN 0.577 nan 8.370 nan 0.000 0.578 181 N N -0.821 117.946 118.700 0.113 0.000 2.381 181 N HA -0.178 4.561 4.740 -0.000 0.000 0.182 181 N C 1.297 176.828 175.510 0.035 0.000 1.025 181 N CA 1.000 54.097 53.050 0.078 0.000 0.888 181 N CB 0.032 38.556 38.487 0.062 0.000 0.965 181 N HN 0.475 nan 8.380 nan 0.000 0.438 182 S N -0.261 115.457 115.700 0.030 0.000 2.507 182 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 182 S C 1.980 176.501 174.600 -0.132 0.000 0.988 182 S CA 0.548 58.716 58.200 -0.054 0.000 0.944 182 S CB -0.399 62.746 63.200 -0.092 0.000 0.762 182 S HN 0.158 nan 8.310 nan 0.000 0.526 183 V N 1.392 121.234 119.914 -0.120 0.000 2.490 183 V HA -0.119 4.001 4.120 -0.000 0.000 0.250 183 V C 2.288 178.168 176.094 -0.355 0.000 1.061 183 V CA 1.762 63.838 62.300 -0.373 0.000 1.064 183 V CB -0.507 30.832 31.823 -0.807 0.000 0.670 183 V HN 0.506 nan 8.190 nan 0.000 0.461 184 V N 0.089 119.903 119.914 -0.166 0.000 2.295 184 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 184 V C 2.578 178.639 176.094 -0.055 0.000 1.049 184 V CA 2.426 64.699 62.300 -0.045 0.000 1.024 184 V CB -0.750 31.097 31.823 0.040 0.000 0.648 184 V HN 0.639 nan 8.190 nan 0.000 0.447 185 E N -0.071 120.087 120.200 -0.071 0.000 2.077 185 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 185 E C 2.150 178.692 176.600 -0.097 0.000 0.989 185 E CA 1.620 57.979 56.400 -0.068 0.000 0.800 185 E CB -0.343 29.315 29.700 -0.069 0.000 0.746 185 E HN 0.539 nan 8.360 nan 0.000 0.452 186 M N -0.404 119.102 119.600 -0.156 0.000 2.065 186 M HA -0.203 4.277 4.480 -0.000 0.000 0.259 186 M C 2.333 178.556 176.300 -0.128 0.000 1.069 186 M CA 1.845 57.040 55.300 -0.175 0.000 1.110 186 M CB -0.452 31.987 32.600 -0.268 0.000 1.328 186 M HN 0.215 nan 8.290 nan 0.000 0.405 187 A N 0.510 123.253 122.820 -0.129 0.000 1.902 187 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 187 A C 2.083 179.658 177.584 -0.014 0.000 1.181 187 A CA 1.752 53.760 52.037 -0.048 0.000 0.623 187 A CB -0.605 18.416 19.000 0.035 0.000 0.818 187 A HN 0.457 nan 8.150 nan 0.000 0.443 188 K N -0.275 120.116 120.400 -0.015 0.000 2.280 188 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 188 K C 0.751 177.342 176.600 -0.016 0.000 1.047 188 K CA 1.144 57.428 56.287 -0.005 0.000 0.942 188 K CB -0.117 32.381 32.500 -0.003 0.000 0.739 188 K HN 0.417 nan 8.250 nan 0.000 0.457 189 N N 0.447 119.128 118.700 -0.032 0.000 2.280 189 N HA 0.073 4.813 4.740 -0.000 0.000 0.192 189 N C 0.183 175.675 175.510 -0.030 0.000 1.109 189 N CA 0.146 53.176 53.050 -0.033 0.000 0.855 189 N CB 0.445 38.906 38.487 -0.045 0.000 0.974 189 N HN 0.095 nan 8.380 nan 0.000 0.482 190 L N 1.157 122.363 121.223 -0.028 0.000 2.439 190 L HA 0.118 4.458 4.340 -0.000 0.000 0.269 190 L C 0.340 177.203 176.870 -0.011 0.000 1.179 190 L CA 0.086 54.913 54.840 -0.022 0.000 0.828 190 L CB 0.450 42.499 42.059 -0.018 0.000 1.106 190 L HN -0.281 nan 8.230 nan 0.000 0.467 191 K N 3.335 123.730 120.400 -0.009 0.000 2.164 191 K HA 0.416 4.736 4.320 -0.000 0.000 0.258 191 K C -2.248 174.352 176.600 -0.000 0.000 0.951 191 K CA -1.566 54.719 56.287 -0.005 0.000 0.844 191 K CB 1.086 33.583 32.500 -0.006 0.000 1.099 191 K HN 0.258 nan 8.250 nan 0.000 0.435 192 P HA 0.003 nan 4.420 nan 0.000 0.269 192 P C -0.482 176.821 177.300 0.005 0.000 1.209 192 P CA -0.260 62.844 63.100 0.005 0.000 0.776 192 P CB 0.880 32.584 31.700 0.006 0.000 0.876 193 S N 1.306 117.011 115.700 0.008 0.000 2.641 193 S HA 0.309 4.779 4.470 -0.000 0.000 0.261 193 S C 1.639 176.243 174.600 0.007 0.000 1.257 193 S CA -0.073 58.132 58.200 0.008 0.000 0.983 193 S CB 0.073 63.280 63.200 0.012 0.000 0.990 193 S HN 0.551 nan 8.310 nan 0.000 0.572 194 A N 0.978 123.802 122.820 0.007 0.000 1.978 194 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 194 A C 2.167 179.754 177.584 0.005 0.000 1.170 194 A CA 1.636 53.676 52.037 0.005 0.000 0.636 194 A CB -0.945 18.058 19.000 0.005 0.000 0.810 194 A HN 0.930 nan 8.150 nan 0.000 0.448 195 R N -0.789 119.714 120.500 0.006 0.000 2.325 195 R HA 0.334 4.674 4.340 -0.000 0.000 0.214 195 R C 0.958 177.262 176.300 0.006 0.000 0.961 195 R CA 0.565 56.668 56.100 0.005 0.000 1.086 195 R CB -0.927 29.375 30.300 0.004 0.000 1.037 195 R HN 0.686 nan 8.270 nan 0.000 0.493 196 G N 0.686 109.490 108.800 0.007 0.000 2.273 196 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.280 196 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.280 196 G C -0.604 174.302 174.900 0.009 0.000 1.047 196 G CA 0.517 45.621 45.100 0.008 0.000 0.869 196 G HN 0.591 nan 8.290 nan 0.000 0.502 197 E N -1.228 118.978 120.200 0.011 0.000 2.312 197 E HA 0.559 4.909 4.350 -0.000 0.000 0.267 197 E C 0.102 176.711 176.600 0.015 0.000 0.894 197 E CA -1.107 55.301 56.400 0.014 0.000 0.773 197 E CB 1.536 31.245 29.700 0.016 0.000 1.241 197 E HN 0.163 nan 8.360 nan 0.000 0.432 198 L N 2.907 124.140 121.223 0.017 0.000 2.295 198 L HA 0.187 4.527 4.340 -0.000 0.000 0.288 198 L C 0.010 176.894 176.870 0.023 0.000 1.079 198 L CA -0.371 54.480 54.840 0.018 0.000 0.830 198 L CB 0.138 42.209 42.059 0.020 0.000 1.200 198 L HN 0.297 nan 8.230 nan 0.000 0.438 199 E N 3.188 123.401 120.200 0.022 0.000 2.223 199 E HA 0.004 4.353 4.350 -0.000 0.000 0.282 199 E C 0.848 177.466 176.600 0.030 0.000 1.046 199 E CA -0.196 56.223 56.400 0.031 0.000 0.857 199 E CB 2.116 31.836 29.700 0.033 0.000 1.055 199 E HN 0.491 nan 8.360 nan 0.000 0.409 200 I N 3.346 123.936 120.570 0.033 0.000 2.361 200 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 200 I C 1.727 177.872 176.117 0.047 0.000 1.133 200 I CA 1.625 62.930 61.300 0.008 0.000 1.413 200 I CB -0.024 37.932 38.000 -0.073 0.000 1.073 200 I HN 0.393 nan 8.210 nan 0.000 0.424 201 T N 0.363 114.964 114.554 0.079 0.000 2.833 201 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 201 T C 1.529 176.271 174.700 0.071 0.000 1.054 201 T CA 1.564 63.723 62.100 0.098 0.000 1.135 201 T CB -0.343 68.585 68.868 0.100 0.000 0.869 201 T HN 0.394 nan 8.240 nan 0.000 0.466 202 D N 0.890 121.316 120.400 0.043 0.000 2.178 202 D HA 0.031 4.671 4.640 -0.000 0.000 0.202 202 D C 2.059 178.369 176.300 0.018 0.000 0.974 202 D CA 0.627 54.641 54.000 0.023 0.000 0.841 202 D CB -0.207 40.597 40.800 0.005 0.000 0.953 202 D HN 0.372 nan 8.370 nan 0.000 0.478 203 I N 1.057 121.635 120.570 0.013 0.000 2.179 203 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 203 I C 1.848 178.069 176.117 0.173 0.000 1.088 203 I CA 1.039 62.342 61.300 0.006 0.000 1.357 203 I CB -0.278 37.659 38.000 -0.105 0.000 1.051 203 I HN -0.004 nan 8.210 nan 0.000 0.409 204 N N 0.412 119.231 118.700 0.198 0.000 2.166 204 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 204 N C 1.889 177.502 175.510 0.172 0.000 1.019 204 N CA 0.780 53.977 53.050 0.246 0.000 0.856 204 N CB -0.058 38.547 38.487 0.197 0.000 0.993 204 N HN 0.296 nan 8.380 nan 0.000 0.426 205 R N 0.653 121.215 120.500 0.102 0.000 2.115 205 R HA 0.004 4.344 4.340 -0.000 0.000 0.230 205 R C 2.055 178.383 176.300 0.047 0.000 1.111 205 R CA 0.787 56.922 56.100 0.058 0.000 0.976 205 R CB -0.244 30.075 30.300 0.033 0.000 0.870 205 R HN 0.289 nan 8.270 nan 0.000 0.445 206 I N -0.311 120.278 120.570 0.032 0.000 2.179 206 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 206 I C 1.805 177.906 176.117 -0.025 0.000 1.088 206 I CA 1.522 62.797 61.300 -0.041 0.000 1.357 206 I CB -0.313 37.604 38.000 -0.138 0.000 1.051 206 I HN 0.119 nan 8.210 nan 0.000 0.409 207 Y N -0.048 120.248 120.300 -0.008 0.000 2.224 207 Y HA -0.301 4.249 4.550 -0.000 0.000 0.289 207 Y C 2.660 178.554 175.900 -0.010 0.000 1.146 207 Y CA 1.715 59.816 58.100 0.001 0.000 1.182 207 Y CB -0.303 38.179 38.460 0.036 0.000 0.983 207 Y HN 0.149 nan 8.280 nan 0.000 0.524 208 M N 0.201 119.892 119.600 0.152 0.000 2.175 208 M HA -0.230 4.250 4.480 -0.000 0.000 0.264 208 M C 1.573 177.892 176.300 0.032 0.000 1.063 208 M CA 1.846 57.184 55.300 0.063 0.000 1.119 208 M CB -0.047 32.569 32.600 0.027 0.000 1.377 208 M HN 0.258 nan 8.290 nan 0.000 0.415 209 E N -0.135 120.078 120.200 0.021 0.000 2.268 209 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 209 E C 1.584 178.181 176.600 -0.005 0.000 0.995 209 E CA 0.960 57.360 56.400 -0.000 0.000 0.836 209 E CB -0.110 29.583 29.700 -0.011 0.000 0.763 209 E HN 0.719 nan 8.360 nan 0.000 0.491 210 Q N -0.290 119.509 119.800 -0.001 0.000 2.360 210 Q HA 0.113 4.453 4.340 -0.000 0.000 0.202 210 Q C 0.795 176.803 176.000 0.012 0.000 0.915 210 Q CA 0.328 56.127 55.803 -0.008 0.000 0.943 210 Q CB 0.840 29.558 28.738 -0.034 0.000 1.064 210 Q HN 0.344 nan 8.270 nan 0.000 0.511 211 G N 1.978 110.792 108.800 0.023 0.000 2.198 211 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 211 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 211 G C 0.470 175.391 174.900 0.035 0.000 1.025 211 G CA 0.330 45.443 45.100 0.020 0.000 0.769 211 G HN 0.368 nan 8.290 nan 0.000 0.507 212 R N -1.404 119.143 120.500 0.078 0.000 2.509 212 R HA 0.394 4.734 4.340 -0.000 0.000 0.300 212 R C 0.394 176.752 176.300 0.097 0.000 0.985 212 R CA -0.378 55.789 56.100 0.112 0.000 1.092 212 R CB 0.717 31.140 30.300 0.204 0.000 1.237 212 R HN 0.336 nan 8.270 nan 0.000 0.546 213 L N 0.975 122.230 121.223 0.053 0.000 2.282 213 L HA 0.369 4.709 4.340 -0.000 0.000 0.288 213 L C -0.667 176.154 176.870 -0.082 0.000 1.033 213 L CA -0.077 54.744 54.840 -0.031 0.000 0.807 213 L CB 1.919 43.981 42.059 0.004 0.000 1.209 213 L HN -0.128 nan 8.230 nan 0.000 0.423 214 S N 4.150 119.763 115.700 -0.145 0.000 2.422 214 S HA 0.484 4.954 4.470 -0.000 0.000 0.308 214 S C -0.441 174.033 174.600 -0.209 0.000 1.097 214 S CA -0.560 57.546 58.200 -0.156 0.000 1.099 214 S CB 1.239 64.333 63.200 -0.178 0.000 0.976 214 S HN 0.407 nan 8.310 nan 0.000 0.471 215 V N 3.737 123.560 119.914 -0.151 0.000 2.304 215 V HA 0.467 4.587 4.120 -0.000 0.000 0.269 215 V C 0.479 176.503 176.094 -0.116 0.000 1.036 215 V CA -0.623 61.585 62.300 -0.154 0.000 0.840 215 V CB 0.368 32.133 31.823 -0.098 0.000 1.036 215 V HN 0.958 nan 8.190 nan 0.000 0.466 216 A N 7.307 129.988 122.820 -0.232 0.000 2.331 216 A HA 0.729 5.049 4.320 -0.000 0.000 0.283 216 A C 0.139 177.755 177.584 0.054 0.000 1.142 216 A CA -0.542 51.428 52.037 -0.112 0.000 0.812 216 A CB 0.327 19.214 19.000 -0.189 0.000 1.074 216 A HN 0.652 nan 8.150 nan 0.000 0.497 217 M N 2.692 122.347 119.600 0.092 0.000 2.200 217 M HA 0.233 4.713 4.480 -0.000 0.000 0.355 217 M C -0.144 176.284 176.300 0.213 0.000 1.283 217 M CA 0.222 55.605 55.300 0.140 0.000 1.124 217 M CB 0.396 33.029 32.600 0.054 0.000 1.625 217 M HN 0.786 nan 8.290 nan 0.000 0.463 218 M N 2.964 122.735 119.600 0.285 0.000 2.036 218 M HA 0.470 4.950 4.480 -0.000 0.000 0.337 218 M C 0.335 176.901 176.300 0.444 0.000 1.012 218 M CA -0.348 55.112 55.300 0.267 0.000 0.962 218 M CB 0.729 33.454 32.600 0.209 0.000 1.423 218 M HN 0.820 nan 8.290 nan 0.000 0.405 219 G N 3.425 112.502 108.800 0.461 0.000 2.699 219 G HA2 0.074 4.034 3.960 -0.000 0.000 0.246 219 G HA3 0.074 4.034 3.960 -0.000 0.000 0.246 219 G C 0.707 175.799 174.900 0.321 0.000 1.219 219 G CA -0.593 44.717 45.100 0.350 0.000 0.866 219 G HN 0.966 nan 8.290 nan 0.000 0.572 220 R N -0.294 120.273 120.500 0.112 0.000 2.241 220 R HA -0.031 4.309 4.340 -0.000 0.000 0.224 220 R C 2.071 178.441 176.300 0.117 0.000 1.101 220 R CA 1.231 57.349 56.100 0.031 0.000 0.995 220 R CB -0.513 29.753 30.300 -0.056 0.000 0.870 220 R HN 0.484 nan 8.270 nan 0.000 0.463 221 G N 0.327 109.179 108.800 0.086 0.000 2.509 221 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.218 221 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.218 221 G C -0.071 174.816 174.900 -0.022 0.000 1.124 221 G CA 0.181 45.270 45.100 -0.020 0.000 0.776 221 G HN 0.261 nan 8.290 nan 0.000 0.547 222 Y N -0.261 120.180 120.300 0.235 0.000 2.403 222 Y HA 0.583 5.133 4.550 -0.000 0.000 0.323 222 Y C 0.421 176.540 175.900 0.365 0.000 1.226 222 Y CA -0.842 57.414 58.100 0.261 0.000 1.235 222 Y CB 1.696 40.308 38.460 0.254 0.000 1.248 222 Y HN 0.073 nan 8.280 nan 0.000 0.489 223 A N 2.005 125.103 122.820 0.463 0.000 2.287 223 A HA 0.488 4.808 4.320 -0.000 0.000 0.317 223 A C -1.999 175.589 177.584 0.007 0.000 1.220 223 A CA -0.459 51.714 52.037 0.226 0.000 0.835 223 A CB 0.079 19.144 19.000 0.108 0.000 1.180 223 A HN 0.762 nan 8.150 nan 0.000 0.500 224 W N 5.038 125.998 121.300 -0.566 0.000 2.424 224 W HA 0.650 5.310 4.660 -0.000 0.000 0.318 224 W C -2.027 174.107 176.519 -0.643 0.000 1.016 224 W CA -0.963 55.848 57.345 -0.891 0.000 1.268 224 W CB 0.785 29.407 29.460 -1.396 0.000 1.297 224 W HN 0.547 nan 8.180 nan 0.000 0.428 225 L N 5.905 126.553 121.223 -0.957 0.000 2.341 225 L HA 0.579 4.919 4.340 -0.000 0.000 0.267 225 L C -0.205 176.174 176.870 -0.819 0.000 1.009 225 L CA -1.004 53.326 54.840 -0.851 0.000 0.819 225 L CB 1.926 43.656 42.059 -0.549 0.000 1.323 225 L HN 0.218 nan 8.230 nan 0.000 0.425 226 D N -0.364 119.658 120.400 -0.628 0.000 2.350 226 D HA 0.465 5.105 4.640 -0.000 0.000 0.238 226 D C -0.082 176.076 176.300 -0.236 0.000 0.989 226 D CA -0.135 53.641 54.000 -0.375 0.000 0.921 226 D CB 2.412 43.049 40.800 -0.272 0.000 1.297 226 D HN 0.619 nan 8.370 nan 0.000 0.490 227 T N -2.631 111.836 114.554 -0.145 0.000 3.584 227 T HA 0.386 4.736 4.350 -0.000 0.000 0.259 227 T C 1.054 175.710 174.700 -0.072 0.000 1.009 227 T CA -0.679 61.358 62.100 -0.105 0.000 1.103 227 T CB 0.053 68.870 68.868 -0.085 0.000 1.099 227 T HN 0.334 nan 8.240 nan 0.000 0.539 228 G N 1.598 110.346 108.800 -0.087 0.000 2.623 228 G HA2 0.283 4.243 3.960 -0.000 0.000 0.214 228 G HA3 0.283 4.243 3.960 -0.000 0.000 0.214 228 G C 0.717 175.539 174.900 -0.131 0.000 1.138 228 G CA 0.687 45.733 45.100 -0.090 0.000 0.794 228 G HN 0.810 nan 8.290 nan 0.000 0.535 229 T N -4.321 110.152 114.554 -0.136 0.000 2.930 229 T HA 0.414 4.763 4.350 -0.000 0.000 0.290 229 T C 0.813 175.440 174.700 -0.121 0.000 1.052 229 T CA -0.524 61.455 62.100 -0.203 0.000 1.017 229 T CB 1.734 70.501 68.868 -0.168 0.000 1.137 229 T HN 0.234 nan 8.240 nan 0.000 0.511 230 H N 0.265 119.320 119.070 -0.026 0.000 2.319 230 H HA -0.149 4.407 4.556 -0.000 0.000 0.297 230 H C 2.278 177.592 175.328 -0.023 0.000 1.097 230 H CA 2.017 58.055 56.048 -0.017 0.000 1.285 230 H CB -0.061 29.695 29.762 -0.010 0.000 1.368 230 H HN 0.542 nan 8.280 nan 0.000 0.495 231 Q N 0.489 120.347 119.800 0.098 0.000 2.002 231 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 231 Q C 2.707 178.703 176.000 -0.007 0.000 0.988 231 Q CA 1.986 57.811 55.803 0.036 0.000 0.843 231 Q CB -0.342 28.405 28.738 0.014 0.000 0.908 231 Q HN 0.536 nan 8.270 nan 0.000 0.420 232 S N 0.157 115.832 115.700 -0.042 0.000 2.399 232 S HA -0.149 4.321 4.470 -0.000 0.000 0.231 232 S C 1.857 176.412 174.600 -0.075 0.000 1.022 232 S CA 1.130 59.283 58.200 -0.079 0.000 0.983 232 S CB -0.476 62.656 63.200 -0.114 0.000 0.803 232 S HN 0.299 nan 8.310 nan 0.000 0.480 233 L N 1.291 122.489 121.223 -0.042 0.000 2.056 233 L HA 0.225 4.565 4.340 -0.000 0.000 0.207 233 L C 2.228 179.091 176.870 -0.012 0.000 1.078 233 L CA 1.535 56.358 54.840 -0.029 0.000 0.749 233 L CB -0.506 41.558 42.059 0.008 0.000 0.901 233 L HN 0.477 nan 8.230 nan 0.000 0.433 234 I N -1.069 119.506 120.570 0.008 0.000 2.500 234 I HA -0.213 3.957 4.170 -0.000 0.000 0.252 234 I C 2.112 178.232 176.117 0.006 0.000 1.142 234 I CA 1.009 62.319 61.300 0.016 0.000 1.451 234 I CB -0.026 37.988 38.000 0.023 0.000 1.093 234 I HN 0.391 nan 8.210 nan 0.000 0.430 235 E N 0.976 121.171 120.200 -0.010 0.000 2.106 235 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 235 E C 2.218 178.815 176.600 -0.004 0.000 0.984 235 E CA 1.147 57.542 56.400 -0.009 0.000 0.806 235 E CB -0.181 29.499 29.700 -0.034 0.000 0.750 235 E HN 0.607 nan 8.360 nan 0.000 0.458 236 A N 1.120 123.910 122.820 -0.050 0.000 1.898 236 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 236 A C 2.352 179.943 177.584 0.011 0.000 1.181 236 A CA 1.402 53.399 52.037 -0.066 0.000 0.620 236 A CB -0.356 18.550 19.000 -0.158 0.000 0.819 236 A HN 0.096 nan 8.150 nan 0.000 0.442 237 S N 0.622 116.326 115.700 0.007 0.000 2.368 237 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 237 S C 1.905 176.500 174.600 -0.009 0.000 1.030 237 S CA 1.250 59.478 58.200 0.046 0.000 0.999 237 S CB -0.435 62.816 63.200 0.085 0.000 0.844 237 S HN 0.642 nan 8.310 nan 0.000 0.459 238 N N 0.737 119.433 118.700 -0.006 0.000 2.188 238 N HA -0.046 4.694 4.740 -0.000 0.000 0.184 238 N C 1.481 176.944 175.510 -0.077 0.000 1.018 238 N CA 0.863 53.880 53.050 -0.055 0.000 0.858 238 N CB -0.429 38.051 38.487 -0.012 0.000 0.989 238 N HN 0.381 nan 8.380 nan 0.000 0.426 239 F N 2.311 122.177 119.950 -0.141 0.000 2.046 239 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 239 F C 2.169 177.850 175.800 -0.199 0.000 1.123 239 F CA 1.215 59.129 58.000 -0.144 0.000 1.199 239 F CB -0.245 38.682 39.000 -0.121 0.000 0.972 239 F HN -0.118 nan 8.300 nan 0.000 0.474 240 I N 0.820 121.346 120.570 -0.074 0.000 2.226 240 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 240 I C 2.757 178.631 176.117 -0.405 0.000 1.100 240 I CA 1.466 62.656 61.300 -0.185 0.000 1.374 240 I CB -2.199 35.831 38.000 0.050 0.000 1.057 240 I HN 0.281 nan 8.210 nan 0.000 0.413 241 A N 0.581 123.027 122.820 -0.623 0.000 1.883 241 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 241 A C 2.453 179.710 177.584 -0.544 0.000 1.186 241 A CA 2.573 53.982 52.037 -1.046 0.000 0.624 241 A CB -1.142 17.212 19.000 -1.077 0.000 0.822 241 A HN 0.413 nan 8.150 nan 0.000 0.444 242 T N 0.460 114.770 114.554 -0.407 0.000 2.652 242 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 242 T C 1.819 176.338 174.700 -0.302 0.000 1.039 242 T CA 1.638 63.554 62.100 -0.307 0.000 1.153 242 T CB -0.478 68.217 68.868 -0.288 0.000 0.863 242 T HN 0.427 nan 8.240 nan 0.000 0.428 243 I N 0.947 121.273 120.570 -0.407 0.000 2.127 243 I HA -0.215 3.955 4.170 -0.000 0.000 0.241 243 I C 2.712 178.702 176.117 -0.212 0.000 1.075 243 I CA 1.621 62.712 61.300 -0.348 0.000 1.334 243 I CB -0.458 37.230 38.000 -0.520 0.000 1.040 243 I HN 0.365 nan 8.210 nan 0.000 0.405 244 E N 0.345 120.421 120.200 -0.207 0.000 2.077 244 E HA -0.207 4.142 4.350 -0.000 0.000 0.193 244 E C 2.125 178.685 176.600 -0.067 0.000 0.989 244 E CA 0.911 57.248 56.400 -0.105 0.000 0.800 244 E CB -0.063 29.610 29.700 -0.045 0.000 0.746 244 E HN 0.426 nan 8.360 nan 0.000 0.452 245 E N 0.740 120.880 120.200 -0.100 0.000 2.077 245 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 245 E C 2.069 178.643 176.600 -0.043 0.000 0.989 245 E CA 0.873 57.242 56.400 -0.051 0.000 0.800 245 E CB -0.166 29.488 29.700 -0.075 0.000 0.746 245 E HN 0.021 nan 8.360 nan 0.000 0.452 246 R N 1.431 121.889 120.500 -0.070 0.000 2.066 246 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 246 R C 2.105 178.391 176.300 -0.024 0.000 1.131 246 R CA 1.763 57.833 56.100 -0.051 0.000 0.955 246 R CB -0.395 29.861 30.300 -0.072 0.000 0.851 246 R HN 0.188 nan 8.270 nan 0.000 0.432 247 Q N -1.308 118.478 119.800 -0.022 0.000 2.269 247 Q HA 0.168 4.508 4.340 -0.000 0.000 0.201 247 Q C 0.857 176.880 176.000 0.039 0.000 0.946 247 Q CA 0.750 56.560 55.803 0.011 0.000 0.877 247 Q CB 0.352 29.103 28.738 0.022 0.000 0.963 247 Q HN 0.621 nan 8.270 nan 0.000 0.472 248 G N 1.091 109.915 108.800 0.039 0.000 2.153 248 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.252 248 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.252 248 G C -0.165 174.830 174.900 0.160 0.000 0.994 248 G CA 0.154 45.304 45.100 0.083 0.000 0.698 248 G HN 0.209 nan 8.290 nan 0.000 0.521 249 L N -0.753 120.535 121.223 0.108 0.000 2.381 249 L HA 0.571 4.911 4.340 -0.000 0.000 0.268 249 L C 0.322 177.184 176.870 -0.014 0.000 0.997 249 L CA -1.067 53.870 54.840 0.163 0.000 0.818 249 L CB 2.009 44.157 42.059 0.148 0.000 1.310 249 L HN -0.021 nan 8.230 nan 0.000 0.416 250 K N 1.271 121.584 120.400 -0.145 0.000 2.143 250 K HA 0.479 4.799 4.320 -0.000 0.000 0.272 250 K C -0.901 175.685 176.600 -0.023 0.000 1.001 250 K CA -0.637 55.517 56.287 -0.221 0.000 0.915 250 K CB 2.146 34.299 32.500 -0.578 0.000 1.047 250 K HN 0.224 nan 8.250 nan 0.000 0.458 251 V N 2.690 122.616 119.914 0.020 0.000 2.461 251 V HA 0.006 4.126 4.120 -0.000 0.000 0.275 251 V C 0.114 176.228 176.094 0.033 0.000 1.047 251 V CA -0.071 62.291 62.300 0.104 0.000 0.955 251 V CB 1.045 32.958 31.823 0.150 0.000 0.988 251 V HN 0.994 nan 8.190 nan 0.000 0.471 252 S N 2.255 117.978 115.700 0.040 0.000 3.711 252 S HA -0.185 4.285 4.470 -0.000 0.000 0.374 252 S C 0.178 174.702 174.600 -0.128 0.000 0.969 252 S CA 0.590 58.745 58.200 -0.076 0.000 1.198 252 S CB -1.063 62.003 63.200 -0.223 0.000 0.903 252 S HN 1.053 nan 8.310 nan 0.000 0.493 253 C N 2.074 121.336 119.300 -0.064 0.000 2.281 253 C HA 0.468 4.928 4.460 -0.000 0.000 0.336 253 C C -0.392 174.483 174.990 -0.192 0.000 1.217 253 C CA -2.019 56.972 59.018 -0.045 0.000 1.730 253 C CB -0.041 27.688 27.740 -0.018 0.000 2.338 253 C HN 0.409 nan 8.230 nan 0.000 0.521 254 P HA -0.132 nan 4.420 nan 0.000 0.216 254 P C 1.192 178.044 177.300 -0.746 0.000 1.153 254 P CA 1.649 64.275 63.100 -0.790 0.000 0.858 254 P CB 0.230 30.923 31.700 -1.678 0.000 0.789 255 E N -0.382 119.416 120.200 -0.670 0.000 2.058 255 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 255 E C 2.062 178.585 176.600 -0.128 0.000 0.997 255 E CA 1.312 57.505 56.400 -0.344 0.000 0.801 255 E CB -0.712 28.949 29.700 -0.064 0.000 0.746 255 E HN 0.439 nan 8.360 nan 0.000 0.450 256 E N 0.493 120.640 120.200 -0.089 0.000 2.077 256 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 256 E C 2.012 178.607 176.600 -0.008 0.000 0.989 256 E CA 1.074 57.480 56.400 0.010 0.000 0.800 256 E CB -0.120 29.620 29.700 0.067 0.000 0.746 256 E HN 0.256 nan 8.360 nan 0.000 0.452 257 I N 1.057 121.563 120.570 -0.106 0.000 2.226 257 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 257 I C 2.619 178.552 176.117 -0.307 0.000 1.100 257 I CA 0.931 62.126 61.300 -0.174 0.000 1.374 257 I CB -0.361 37.539 38.000 -0.166 0.000 1.057 257 I HN 0.217 nan 8.210 nan 0.000 0.413 258 A N 0.759 123.441 122.820 -0.229 0.000 1.908 258 A HA -0.268 4.051 4.320 -0.000 0.000 0.218 258 A C 2.219 179.733 177.584 -0.116 0.000 1.181 258 A CA 1.576 53.501 52.037 -0.186 0.000 0.627 258 A CB -0.912 18.174 19.000 0.142 0.000 0.818 258 A HN 0.455 nan 8.150 nan 0.000 0.445 259 F N 0.706 120.568 119.950 -0.146 0.000 2.084 259 F HA -0.097 4.430 4.527 -0.000 0.000 0.296 259 F C 2.328 178.050 175.800 -0.130 0.000 1.111 259 F CA 1.733 59.676 58.000 -0.094 0.000 1.224 259 F CB -0.358 38.597 39.000 -0.074 0.000 0.991 259 F HN 0.108 nan 8.300 nan 0.000 0.471 260 R N 0.205 120.536 120.500 -0.282 0.000 2.189 260 R HA -0.072 4.268 4.340 -0.000 0.000 0.223 260 R C 1.526 177.602 176.300 -0.372 0.000 1.092 260 R CA 1.212 57.084 56.100 -0.381 0.000 0.989 260 R CB -0.268 29.922 30.300 -0.183 0.000 0.876 260 R HN 0.301 nan 8.270 nan 0.000 0.457 261 K N 0.436 120.565 120.400 -0.452 0.000 2.410 261 K HA 0.120 4.440 4.320 -0.000 0.000 0.200 261 K C -0.182 176.242 176.600 -0.293 0.000 1.023 261 K CA -0.130 55.876 56.287 -0.470 0.000 1.149 261 K CB 0.435 32.418 32.500 -0.861 0.000 0.859 261 K HN 0.123 nan 8.250 nan 0.000 0.514 262 N N 0.277 118.832 118.700 -0.241 0.000 2.741 262 N HA -0.217 4.523 4.740 -0.000 0.000 0.250 262 N C 0.325 175.960 175.510 0.208 0.000 1.115 262 N CA 0.900 53.923 53.050 -0.046 0.000 0.724 262 N CB -1.872 36.597 38.487 -0.029 0.000 1.090 262 N HN 0.344 nan 8.380 nan 0.000 0.558 263 F N 0.370 120.339 119.950 0.032 0.000 2.259 263 F HA 0.046 4.573 4.527 -0.000 0.000 0.298 263 F C 1.656 177.515 175.800 0.099 0.000 1.088 263 F CA 0.420 58.461 58.000 0.069 0.000 1.358 263 F CB 0.168 39.224 39.000 0.093 0.000 1.040 263 F HN 0.135 nan 8.300 nan 0.000 0.505 264 I N -3.311 117.445 120.570 0.311 0.000 2.969 264 I HA 0.498 4.668 4.170 -0.000 0.000 0.307 264 I C -1.166 175.118 176.117 0.279 0.000 1.149 264 I CA -1.130 60.328 61.300 0.263 0.000 1.008 264 I CB 1.841 40.009 38.000 0.281 0.000 1.232 264 I HN -0.292 nan 8.210 nan 0.000 0.435 265 N N 1.523 120.375 118.700 0.253 0.000 2.604 265 N HA 0.583 5.323 4.740 -0.000 0.000 0.297 265 N C 0.950 176.651 175.510 0.318 0.000 1.266 265 N CA 0.048 53.282 53.050 0.307 0.000 0.961 265 N CB 1.445 40.041 38.487 0.182 0.000 1.166 265 N HN 0.826 nan 8.380 nan 0.000 0.601 266 A N 0.193 123.200 122.820 0.312 0.000 1.917 266 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 266 A C 1.820 179.396 177.584 -0.013 0.000 1.182 266 A CA 1.790 53.851 52.037 0.039 0.000 0.633 266 A CB -0.689 18.352 19.000 0.068 0.000 0.819 266 A HN 0.671 nan 8.150 nan 0.000 0.448 267 Q N -0.350 119.476 119.800 0.042 0.000 2.096 267 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 267 Q C 2.202 178.220 176.000 0.029 0.000 0.982 267 Q CA 2.099 57.918 55.803 0.028 0.000 0.850 267 Q CB -0.355 28.408 28.738 0.041 0.000 0.901 267 Q HN 0.812 nan 8.270 nan 0.000 0.422 268 Q N -0.520 119.315 119.800 0.059 0.000 2.084 268 Q HA -0.125 4.214 4.340 -0.000 0.000 0.202 268 Q C 2.131 178.166 176.000 0.059 0.000 0.978 268 Q CA 1.452 57.301 55.803 0.077 0.000 0.844 268 Q CB -0.057 28.755 28.738 0.122 0.000 0.898 268 Q HN 0.229 nan 8.270 nan 0.000 0.426 269 V N 0.943 120.859 119.914 0.003 0.000 2.295 269 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 269 V C 2.115 178.176 176.094 -0.054 0.000 1.049 269 V CA 1.656 63.917 62.300 -0.064 0.000 1.024 269 V CB -0.466 31.180 31.823 -0.295 0.000 0.648 269 V HN 0.370 nan 8.190 nan 0.000 0.447 270 I N -0.108 120.420 120.570 -0.070 0.000 2.208 270 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 270 I C 2.532 178.647 176.117 -0.003 0.000 1.097 270 I CA 1.815 63.087 61.300 -0.046 0.000 1.363 270 I CB -0.444 37.532 38.000 -0.041 0.000 1.051 270 I HN 0.405 nan 8.210 nan 0.000 0.413 271 E N 0.607 120.816 120.200 0.016 0.000 2.106 271 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 271 E C 2.322 178.954 176.600 0.052 0.000 0.984 271 E CA 1.031 57.451 56.400 0.034 0.000 0.806 271 E CB -0.039 29.684 29.700 0.040 0.000 0.750 271 E HN 0.483 nan 8.360 nan 0.000 0.458 272 L N 0.279 121.546 121.223 0.073 0.000 2.072 272 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 272 L C 2.533 179.470 176.870 0.112 0.000 1.079 272 L CA 0.843 55.752 54.840 0.115 0.000 0.752 272 L CB -0.338 41.827 42.059 0.177 0.000 0.906 272 L HN 0.132 nan 8.230 nan 0.000 0.436 273 A N 0.332 123.198 122.820 0.077 0.000 1.930 273 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 273 A C 2.368 179.988 177.584 0.059 0.000 1.175 273 A CA 1.454 53.532 52.037 0.070 0.000 0.627 273 A CB -1.257 17.750 19.000 0.012 0.000 0.815 273 A HN 0.420 nan 8.150 nan 0.000 0.443 274 G N 0.969 109.793 108.800 0.040 0.000 2.764 274 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 274 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 274 G C -0.019 174.905 174.900 0.041 0.000 1.259 274 G CA 1.455 46.575 45.100 0.033 0.000 0.793 274 G HN 0.548 nan 8.290 nan 0.000 0.633 275 P HA 0.023 nan 4.420 nan 0.000 0.231 275 P C 1.268 178.602 177.300 0.056 0.000 1.158 275 P CA 0.882 64.009 63.100 0.045 0.000 0.763 275 P CB -0.061 31.664 31.700 0.042 0.000 0.805 276 L N -0.647 120.623 121.223 0.077 0.000 2.731 276 L HA 0.089 4.429 4.340 -0.000 0.000 0.240 276 L C 2.321 179.248 176.870 0.095 0.000 1.120 276 L CA 0.493 55.393 54.840 0.101 0.000 0.913 276 L CB -0.468 41.690 42.059 0.165 0.000 1.213 276 L HN -0.064 nan 8.230 nan 0.000 0.515 277 S N 0.707 116.449 115.700 0.070 0.000 2.493 277 S HA -0.222 4.248 4.470 -0.000 0.000 0.243 277 S C 1.793 176.423 174.600 0.049 0.000 0.991 277 S CA 1.231 59.464 58.200 0.055 0.000 0.957 277 S CB -0.453 62.767 63.200 0.034 0.000 0.756 277 S HN 0.610 nan 8.310 nan 0.000 0.521 278 K N 2.459 122.887 120.400 0.047 0.000 2.288 278 K HA -0.021 4.299 4.320 -0.000 0.000 0.201 278 K C 0.843 177.469 176.600 0.042 0.000 1.048 278 K CA 0.833 57.142 56.287 0.037 0.000 0.956 278 K CB -0.477 32.040 32.500 0.029 0.000 0.746 278 K HN 0.736 nan 8.250 nan 0.000 0.461 279 N N 0.367 119.103 118.700 0.060 0.000 2.518 279 N HA -0.013 4.727 4.740 -0.000 0.000 0.284 279 N C -0.269 175.297 175.510 0.093 0.000 1.230 279 N CA -0.481 52.609 53.050 0.066 0.000 0.941 279 N CB 1.344 39.869 38.487 0.064 0.000 1.219 279 N HN -0.182 nan 8.380 nan 0.000 0.560 280 D N -0.413 120.041 120.400 0.091 0.000 2.218 280 D HA -0.194 4.445 4.640 -0.000 0.000 0.204 280 D C 1.416 177.812 176.300 0.160 0.000 0.976 280 D CA 1.027 55.089 54.000 0.103 0.000 0.853 280 D CB -0.249 40.593 40.800 0.072 0.000 0.939 280 D HN 0.580 nan 8.370 nan 0.000 0.481 281 Y N 0.455 120.787 120.300 0.054 0.000 2.145 281 Y HA -0.065 4.485 4.550 -0.000 0.000 0.286 281 Y C 2.361 178.344 175.900 0.138 0.000 1.145 281 Y CA 2.162 60.318 58.100 0.093 0.000 1.148 281 Y CB -0.509 37.990 38.460 0.065 0.000 0.981 281 Y HN 0.035 nan 8.280 nan 0.000 0.507 282 G N -0.213 108.740 108.800 0.254 0.000 2.421 282 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 282 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 282 G C 1.661 176.605 174.900 0.073 0.000 1.171 282 G CA 1.016 46.208 45.100 0.154 0.000 0.775 282 G HN 0.346 nan 8.290 nan 0.000 0.543 283 K N -0.716 119.730 120.400 0.076 0.000 2.103 283 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 283 K C 2.198 178.812 176.600 0.024 0.000 1.048 283 K CA 1.327 57.639 56.287 0.042 0.000 0.930 283 K CB -0.370 32.163 32.500 0.055 0.000 0.716 283 K HN 0.395 nan 8.250 nan 0.000 0.444 284 Y N 1.908 122.163 120.300 -0.076 0.000 2.128 284 Y HA -0.215 4.335 4.550 -0.000 0.000 0.284 284 Y C 1.794 177.605 175.900 -0.148 0.000 1.154 284 Y CA 1.443 59.468 58.100 -0.124 0.000 1.149 284 Y CB -0.306 38.029 38.460 -0.208 0.000 0.976 284 Y HN -0.070 nan 8.280 nan 0.000 0.505 285 L N -0.647 120.451 121.223 -0.207 0.000 2.083 285 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 285 L C 2.429 179.139 176.870 -0.266 0.000 1.083 285 L CA 1.087 55.763 54.840 -0.274 0.000 0.752 285 L CB -0.587 41.401 42.059 -0.118 0.000 0.899 285 L HN 0.297 nan 8.230 nan 0.000 0.433 286 L N -0.233 120.887 121.223 -0.172 0.000 2.072 286 L HA -0.190 4.150 4.340 -0.000 0.000 0.205 286 L C 2.689 179.456 176.870 -0.172 0.000 1.079 286 L CA 1.129 55.881 54.840 -0.147 0.000 0.752 286 L CB -0.432 41.580 42.059 -0.078 0.000 0.906 286 L HN 0.242 nan 8.230 nan 0.000 0.436 287 K N 0.506 120.795 120.400 -0.185 0.000 2.097 287 K HA -0.246 4.074 4.320 -0.000 0.000 0.206 287 K C 2.244 178.712 176.600 -0.221 0.000 1.049 287 K CA 1.504 57.688 56.287 -0.172 0.000 0.933 287 K CB -0.081 32.325 32.500 -0.158 0.000 0.717 287 K HN 0.160 nan 8.250 nan 0.000 0.442 288 M N 1.210 120.602 119.600 -0.347 0.000 2.108 288 M HA -0.136 4.344 4.480 -0.000 0.000 0.261 288 M C 0.776 176.938 176.300 -0.230 0.000 1.066 288 M CA 1.649 56.752 55.300 -0.328 0.000 1.107 288 M CB -0.005 32.326 32.600 -0.447 0.000 1.356 288 M HN 0.065 nan 8.290 nan 0.000 0.406 289 V N 0.000 119.737 119.914 -0.295 0.000 2.409 289 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 289 V CA 0.000 62.145 62.300 -0.258 0.000 1.235 289 V CB 0.000 31.594 31.823 -0.382 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556