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 2i7x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTYKYNCCDD GSGTTVGSVV RFDNVTLLID PGWNPSKVSY EQCIKYWEKV DATA SEQUENCE IPEIDVIILS QPTIECLGAH SLLYYNFTSH FISRIQVYAT LPVINLGRVS DATA SEQUENCE TIDSYASAGV IGPYDTNKLD LEDIEISFDH IVPLKYSQLV DLRSRYDGLT DATA SEQUENCE LLAYNAGVCP GGSIWCISTY SEKLVYAKRW NHTRDNILNA ASILDATGKP DATA SEQUENCE LSTLMRPSAI ITTLDRFGSS QPFKKRSKIF KDTLKKGLSS DGSVIIPVDM DATA SEQUENCE SGKFLDLFTQ VHELLFESXX XXXXXQVPVL ILSYARGRTL TYAKSMLEWL DATA SEQUENCE SPSLLKTWEN RNNTSPFEIG SRIKIIAPNE LSKYPGSKIC FVSEVGALIN DATA SEQUENCE EVIIKVGNSE KTTLILTKPS FECASSLDKI LEIVEQDEXX XXXXXXDGKS DATA SEQUENCE FLCDNYISID TIKEEPLSKE ETXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXNFDNL DYLKIDKTLS KRTISTVNVQ DATA SEQUENCE LKCSVVILNL QSLVDQRSAS IIWPSLKSRK IVLSAPKQIQ NEEITAKLIK DATA SEQUENCE KNIEVVNMPL NKIVEFS 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 0.000 176.356 176.300 0.094 0.000 1.140 1 M CA 0.000 55.372 55.300 0.119 0.000 0.988 1 M CB 0.000 32.663 32.600 0.104 0.000 1.302 2 T N 0.892 115.526 114.554 0.134 0.000 3.619 2 T HA 0.506 4.856 4.350 0.000 0.000 0.445 2 T C -2.467 172.315 174.700 0.137 0.000 1.406 2 T CA -0.298 61.825 62.100 0.038 0.000 1.078 2 T CB -0.017 68.870 68.868 0.030 0.000 1.447 2 T HN 0.939 nan 8.240 nan 0.000 0.441 3 Y N 1.600 121.952 120.300 0.086 0.000 2.624 3 Y HA 0.853 5.403 4.550 0.000 0.000 0.334 3 Y C -1.408 174.519 175.900 0.045 0.000 1.155 3 Y CA -1.394 56.697 58.100 -0.015 0.000 1.046 3 Y CB 0.865 39.190 38.460 -0.225 0.000 1.316 3 Y HN 0.386 nan 8.280 nan 0.000 0.457 4 K N 1.441 121.965 120.400 0.206 0.000 2.123 4 K HA 0.448 4.768 4.320 0.000 0.000 0.259 4 K C -1.848 174.930 176.600 0.296 0.000 0.960 4 K CA -0.761 55.656 56.287 0.217 0.000 0.872 4 K CB 2.302 34.861 32.500 0.099 0.000 1.079 4 K HN 0.876 nan 8.250 nan 0.000 0.440 5 Y N 0.831 121.247 120.300 0.193 0.000 2.512 5 Y HA 0.425 4.975 4.550 0.000 0.000 0.348 5 Y C -1.291 174.682 175.900 0.121 0.000 0.990 5 Y CA -1.334 56.837 58.100 0.117 0.000 1.033 5 Y CB 2.086 40.608 38.460 0.104 0.000 1.259 5 Y HN 0.767 nan 8.280 nan 0.000 0.461 6 N N 2.979 121.328 118.700 -0.585 0.000 2.503 6 N HA 0.349 5.090 4.740 0.000 0.000 0.287 6 N C -2.132 173.085 175.510 -0.490 0.000 1.096 6 N CA -0.307 52.510 53.050 -0.388 0.000 0.936 6 N CB 1.092 39.480 38.487 -0.165 0.000 1.570 6 N HN 0.631 nan 8.380 nan 0.000 0.504 7 C N 3.550 122.653 119.300 -0.328 0.000 2.256 7 C HA 0.415 4.875 4.460 0.000 0.000 0.333 7 C C 0.486 175.419 174.990 -0.096 0.000 1.183 7 C CA -0.741 58.163 59.018 -0.191 0.000 1.692 7 C CB -1.643 26.044 27.740 -0.088 0.000 2.274 7 C HN 0.703 nan 8.230 nan 0.000 0.509 8 C N 3.411 122.678 119.300 -0.055 0.000 2.662 8 C HA 0.271 4.731 4.460 0.000 0.000 0.420 8 C C 0.430 175.276 174.990 -0.240 0.000 1.314 8 C CA 0.106 59.084 59.018 -0.067 0.000 1.963 8 C CB -0.436 27.317 27.740 0.022 0.000 2.686 8 C HN 0.750 nan 8.230 nan 0.000 0.609 9 D N 1.574 121.685 120.400 -0.481 0.000 2.575 9 D HA 0.163 4.803 4.640 0.000 0.000 0.250 9 D C -0.104 175.570 176.300 -1.044 0.000 1.279 9 D CA -0.204 53.480 54.000 -0.526 0.000 0.925 9 D CB 1.138 41.788 40.800 -0.252 0.000 1.261 9 D HN 0.726 nan 8.370 nan 0.000 0.567 10 D N 2.403 122.227 120.400 -0.960 0.000 2.340 10 D HA 0.153 4.793 4.640 0.000 0.000 0.220 10 D C 1.362 177.466 176.300 -0.326 0.000 1.039 10 D CA 0.491 53.957 54.000 -0.890 0.000 0.866 10 D CB 0.312 40.808 40.800 -0.508 0.000 0.913 10 D HN 0.660 nan 8.370 nan 0.000 0.523 11 G N 0.022 108.679 108.800 -0.238 0.000 2.229 11 G HA2 -0.271 3.690 3.960 0.000 0.000 0.189 11 G HA3 -0.271 3.690 3.960 0.000 0.000 0.189 11 G C 1.005 175.874 174.900 -0.052 0.000 1.000 11 G CA 0.349 45.388 45.100 -0.101 0.000 0.663 11 G HN 0.537 nan 8.290 nan 0.000 0.493 12 S N 0.302 115.972 115.700 -0.050 0.000 2.593 12 S HA 0.419 4.889 4.470 0.000 0.000 0.217 12 S C 2.138 176.727 174.600 -0.017 0.000 0.966 12 S CA 1.353 59.546 58.200 -0.011 0.000 0.914 12 S CB 0.258 63.468 63.200 0.015 0.000 0.776 12 S HN 2.290 nan 8.310 nan 0.000 0.523 13 G N 1.206 109.982 108.800 -0.040 0.000 2.168 13 G HA2 -0.278 3.683 3.960 0.000 0.000 0.263 13 G HA3 -0.278 3.683 3.960 0.000 0.000 0.263 13 G C 0.241 175.131 174.900 -0.018 0.000 0.977 13 G CA 0.725 45.808 45.100 -0.029 0.000 0.659 13 G HN 1.288 nan 8.290 nan 0.000 0.533 14 T N -2.250 112.293 114.554 -0.019 0.000 2.910 14 T HA 0.717 5.067 4.350 0.000 0.000 0.287 14 T C 0.227 174.924 174.700 -0.005 0.000 1.050 14 T CA 0.440 62.542 62.100 0.004 0.000 1.011 14 T CB 1.782 70.665 68.868 0.024 0.000 1.195 14 T HN 0.992 nan 8.240 nan 0.000 0.540 15 T N 0.467 115.038 114.554 0.027 0.000 2.761 15 T HA 0.444 4.794 4.350 0.000 0.000 0.296 15 T C 1.072 175.821 174.700 0.081 0.000 0.934 15 T CA -0.459 61.663 62.100 0.037 0.000 1.091 15 T CB 0.581 69.492 68.868 0.072 0.000 0.896 15 T HN 1.085 nan 8.240 nan 0.000 0.515 16 V N -0.345 119.618 119.914 0.082 0.000 3.121 16 V HA 0.745 4.865 4.120 0.000 0.000 0.344 16 V C 0.653 176.939 176.094 0.319 0.000 1.390 16 V CA -0.073 62.350 62.300 0.206 0.000 1.177 16 V CB -0.734 31.231 31.823 0.238 0.000 1.163 16 V HN 1.354 nan 8.190 nan 0.000 0.484 17 G N -0.813 108.124 108.800 0.229 0.000 2.376 17 G HA2 0.444 4.404 3.960 0.000 0.000 0.302 17 G HA3 0.444 4.404 3.960 0.000 0.000 0.302 17 G C -1.176 173.798 174.900 0.123 0.000 1.586 17 G CA -0.302 44.944 45.100 0.242 0.000 0.907 17 G HN 0.210 nan 8.290 nan 0.000 0.655 18 S N -0.388 115.370 115.700 0.097 0.000 2.498 18 S HA 0.698 5.168 4.470 0.000 0.000 0.317 18 S C -0.167 174.417 174.600 -0.025 0.000 1.090 18 S CA -0.660 57.547 58.200 0.011 0.000 1.089 18 S CB 1.841 65.222 63.200 0.301 0.000 0.997 18 S HN 0.808 nan 8.310 nan 0.000 0.470 19 V N 3.922 123.754 119.914 -0.137 0.000 2.417 19 V HA 0.498 4.618 4.120 0.000 0.000 0.291 19 V C -0.480 175.595 176.094 -0.032 0.000 1.024 19 V CA -0.588 61.669 62.300 -0.071 0.000 0.861 19 V CB 1.735 33.517 31.823 -0.069 0.000 0.985 19 V HN 0.696 nan 8.190 nan 0.000 0.436 20 V N 6.166 126.057 119.914 -0.038 0.000 2.409 20 V HA 0.530 4.650 4.120 0.000 0.000 0.291 20 V C -0.053 175.922 176.094 -0.198 0.000 1.020 20 V CA -0.795 61.432 62.300 -0.122 0.000 0.848 20 V CB 1.746 33.416 31.823 -0.255 0.000 0.990 20 V HN 0.798 nan 8.190 nan 0.000 0.430 21 R N 4.384 124.769 120.500 -0.192 0.000 2.288 21 R HA 0.605 4.945 4.340 0.000 0.000 0.326 21 R C -1.180 175.039 176.300 -0.134 0.000 0.959 21 R CA -0.187 55.850 56.100 -0.106 0.000 0.834 21 R CB 1.318 31.605 30.300 -0.021 0.000 1.157 21 R HN 0.539 nan 8.270 nan 0.000 0.470 22 F N 0.395 120.359 119.950 0.023 0.000 2.461 22 F HA 0.167 4.694 4.527 0.001 0.000 0.337 22 F C 1.735 177.562 175.800 0.045 0.000 1.079 22 F CA -0.649 57.379 58.000 0.047 0.000 1.032 22 F CB 0.835 39.825 39.000 -0.018 0.000 1.327 22 F HN 0.404 nan 8.300 nan 0.000 0.491 23 D N 0.239 120.817 120.400 0.296 0.000 2.154 23 D HA -0.229 4.411 4.640 0.000 0.000 0.190 23 D C 0.734 177.115 176.300 0.135 0.000 1.003 23 D CA 2.073 56.179 54.000 0.176 0.000 0.849 23 D CB -0.265 40.629 40.800 0.156 0.000 0.942 23 D HN 0.431 nan 8.370 nan 0.000 0.446 24 N N -1.274 117.508 118.700 0.136 0.000 2.238 24 N HA 0.168 4.908 4.740 0.000 0.000 0.235 24 N C -1.164 174.397 175.510 0.084 0.000 1.209 24 N CA -0.086 53.035 53.050 0.118 0.000 0.879 24 N CB 1.757 40.329 38.487 0.141 0.000 1.136 24 N HN -0.083 nan 8.380 nan 0.000 0.517 25 V N -0.904 119.034 119.914 0.039 0.000 2.888 25 V HA 0.586 4.706 4.120 0.000 0.000 0.309 25 V C -0.399 175.666 176.094 -0.048 0.000 1.114 25 V CA -0.764 61.452 62.300 -0.141 0.000 0.940 25 V CB 2.063 33.758 31.823 -0.213 0.000 1.021 25 V HN -0.107 nan 8.190 nan 0.000 0.426 26 T N 5.542 120.008 114.554 -0.147 0.000 2.864 26 T HA 0.652 5.003 4.350 0.000 0.000 0.299 26 T C -0.497 174.122 174.700 -0.135 0.000 1.011 26 T CA -0.349 61.692 62.100 -0.099 0.000 0.975 26 T CB 0.794 69.607 68.868 -0.092 0.000 0.962 26 T HN 0.758 nan 8.240 nan 0.000 0.448 27 L N 1.827 122.992 121.223 -0.097 0.000 2.334 27 L HA 0.798 5.138 4.340 0.000 0.000 0.273 27 L C -0.882 175.921 176.870 -0.112 0.000 1.013 27 L CA -1.133 53.637 54.840 -0.117 0.000 0.816 27 L CB 1.624 43.621 42.059 -0.103 0.000 1.278 27 L HN 0.419 nan 8.230 nan 0.000 0.431 28 L N 4.206 125.351 121.223 -0.129 0.000 2.305 28 L HA 0.595 4.935 4.340 0.000 0.000 0.284 28 L C -0.944 175.831 176.870 -0.157 0.000 1.013 28 L CA -0.526 54.252 54.840 -0.104 0.000 0.819 28 L CB 1.633 43.634 42.059 -0.097 0.000 1.227 28 L HN 0.714 nan 8.230 nan 0.000 0.417 29 I N 4.346 124.822 120.570 -0.157 0.000 2.378 29 I HA 0.260 4.430 4.170 0.000 0.000 0.291 29 I C -0.569 175.475 176.117 -0.123 0.000 0.992 29 I CA -0.646 60.485 61.300 -0.281 0.000 1.154 29 I CB 1.428 39.107 38.000 -0.535 0.000 1.315 29 I HN 0.576 nan 8.210 nan 0.000 0.448 30 D N 5.779 126.119 120.400 -0.100 0.000 3.082 30 D HA -0.111 4.530 4.640 0.000 0.000 0.234 30 D C -2.271 174.087 176.300 0.097 0.000 1.159 30 D CA 0.252 54.276 54.000 0.040 0.000 0.875 30 D CB -0.542 40.347 40.800 0.148 0.000 0.946 30 D HN 0.328 nan 8.370 nan 0.000 0.411 31 P HA 0.270 nan 4.420 nan 0.000 0.273 31 P C 0.603 177.989 177.300 0.143 0.000 1.428 31 P CA -0.050 63.060 63.100 0.017 0.000 0.995 31 P CB 0.804 32.278 31.700 -0.376 0.000 1.286 32 G N 2.678 111.650 108.800 0.287 0.000 2.528 32 G HA2 0.455 4.415 3.960 0.000 0.000 0.289 32 G HA3 0.455 4.415 3.960 0.000 0.000 0.289 32 G C -1.876 173.314 174.900 0.484 0.000 1.192 32 G CA -0.400 44.893 45.100 0.321 0.000 0.921 32 G HN 0.484 nan 8.290 nan 0.000 0.512 33 W N 0.531 121.957 121.300 0.209 0.000 3.707 33 W HA 0.471 5.131 4.660 0.001 0.000 0.294 33 W C -1.753 174.863 176.519 0.162 0.000 1.248 33 W CA -1.360 56.109 57.345 0.206 0.000 1.217 33 W CB 1.575 31.175 29.460 0.235 0.000 1.306 33 W HN 0.415 nan 8.180 nan 0.000 0.532 34 N N 7.081 125.596 118.700 -0.308 0.000 2.776 34 N HA 0.379 5.119 4.740 0.000 0.000 0.245 34 N C -1.981 173.113 175.510 -0.693 0.000 1.121 34 N CA -2.138 50.669 53.050 -0.405 0.000 0.852 34 N CB 2.057 40.473 38.487 -0.119 0.000 1.142 34 N HN 0.017 nan 8.380 nan 0.000 0.514 35 P HA -0.143 nan 4.420 nan 0.000 0.218 35 P C 0.867 177.985 177.300 -0.304 0.000 1.152 35 P CA 1.391 63.952 63.100 -0.898 0.000 0.857 35 P CB 0.348 31.502 31.700 -0.910 0.000 0.787 36 S N -1.563 113.999 115.700 -0.230 0.000 2.474 36 S HA -0.092 4.378 4.470 0.000 0.000 0.235 36 S C 1.575 176.144 174.600 -0.051 0.000 0.997 36 S CA 1.273 59.413 58.200 -0.100 0.000 0.949 36 S CB -0.325 62.834 63.200 -0.067 0.000 0.766 36 S HN 0.166 nan 8.310 nan 0.000 0.517 37 K N 0.420 120.785 120.400 -0.058 0.000 2.273 37 K HA 0.338 4.659 4.320 0.000 0.000 0.206 37 K C 0.194 176.830 176.600 0.060 0.000 1.072 37 K CA 0.292 56.580 56.287 0.003 0.000 0.953 37 K CB 0.072 32.574 32.500 0.003 0.000 1.043 37 K HN 0.065 nan 8.250 nan 0.000 0.477 38 V N 1.893 121.885 119.914 0.131 0.000 2.513 38 V HA 0.337 4.458 4.120 0.000 0.000 0.299 38 V C -0.096 176.240 176.094 0.403 0.000 1.035 38 V CA -0.998 61.458 62.300 0.260 0.000 0.889 38 V CB 1.645 33.676 31.823 0.347 0.000 0.988 38 V HN 0.374 nan 8.190 nan 0.000 0.440 39 S N 3.590 119.470 115.700 0.300 0.000 2.614 39 S HA 0.184 4.654 4.470 0.000 0.000 0.265 39 S C 0.916 175.761 174.600 0.408 0.000 1.303 39 S CA 0.006 58.407 58.200 0.336 0.000 1.000 39 S CB 0.429 63.749 63.200 0.201 0.000 0.935 39 S HN 0.692 nan 8.310 nan 0.000 0.551 40 Y N 1.566 122.029 120.300 0.272 0.000 2.151 40 Y HA -0.168 4.382 4.550 0.000 0.000 0.284 40 Y C 2.128 178.000 175.900 -0.046 0.000 1.166 40 Y CA 2.474 60.589 58.100 0.024 0.000 1.163 40 Y CB -0.470 38.006 38.460 0.027 0.000 0.974 40 Y HN 0.823 nan 8.280 nan 0.000 0.511 41 E N -0.020 120.264 120.200 0.139 0.000 2.072 41 E HA -0.207 4.143 4.350 0.000 0.000 0.191 41 E C 2.130 178.731 176.600 0.001 0.000 0.985 41 E CA 1.732 58.162 56.400 0.049 0.000 0.801 41 E CB -0.271 29.488 29.700 0.098 0.000 0.750 41 E HN 0.631 nan 8.360 nan 0.000 0.452 42 Q N -0.481 119.344 119.800 0.042 0.000 2.167 42 Q HA -0.091 4.250 4.340 0.000 0.000 0.202 42 Q C 2.244 178.255 176.000 0.019 0.000 0.970 42 Q CA 1.083 56.911 55.803 0.042 0.000 0.855 42 Q CB -0.257 28.525 28.738 0.073 0.000 0.911 42 Q HN 0.332 nan 8.270 nan 0.000 0.438 43 C N 0.453 119.727 119.300 -0.044 0.000 2.453 43 C HA -0.093 4.368 4.460 0.000 0.000 0.277 43 C C 2.455 177.466 174.990 0.036 0.000 1.262 43 C CA 0.488 59.445 59.018 -0.102 0.000 1.718 43 C CB -0.822 26.554 27.740 -0.605 0.000 2.031 43 C HN 0.496 nan 8.230 nan 0.000 0.480 44 I N 0.789 121.296 120.570 -0.105 0.000 2.127 44 I HA -0.226 3.944 4.170 0.000 0.000 0.241 44 I C 2.594 178.779 176.117 0.114 0.000 1.075 44 I CA 1.799 63.110 61.300 0.019 0.000 1.334 44 I CB -0.580 37.317 38.000 -0.172 0.000 1.040 44 I HN 0.367 nan 8.210 nan 0.000 0.405 45 K N -0.180 120.239 120.400 0.032 0.000 2.152 45 K HA -0.253 4.067 4.320 0.000 0.000 0.206 45 K C 2.132 178.716 176.600 -0.027 0.000 1.048 45 K CA 1.676 57.972 56.287 0.016 0.000 0.933 45 K CB -0.335 32.170 32.500 0.009 0.000 0.721 45 K HN 0.324 nan 8.250 nan 0.000 0.447 46 Y N -0.282 119.932 120.300 -0.144 0.000 2.184 46 Y HA -0.185 4.365 4.550 0.000 0.000 0.290 46 Y C 1.507 177.190 175.900 -0.361 0.000 1.129 46 Y CA 1.288 59.197 58.100 -0.318 0.000 1.144 46 Y CB -0.333 37.811 38.460 -0.527 0.000 0.995 46 Y HN 0.052 nan 8.280 nan 0.000 0.513 47 W N 1.193 122.343 121.300 -0.250 0.000 2.519 47 W HA -0.015 4.646 4.660 0.001 0.000 0.266 47 W C 2.143 178.384 176.519 -0.463 0.000 1.253 47 W CA 0.827 57.923 57.345 -0.415 0.000 1.274 47 W CB -0.136 29.146 29.460 -0.295 0.000 1.114 47 W HN 0.088 nan 8.180 nan 0.000 0.596 48 E N 0.991 121.211 120.200 0.033 0.000 2.097 48 E HA -0.233 4.117 4.350 0.000 0.000 0.196 48 E C 1.481 178.017 176.600 -0.106 0.000 1.000 48 E CA 1.374 57.840 56.400 0.111 0.000 0.804 48 E CB -0.306 29.482 29.700 0.145 0.000 0.740 48 E HN 0.405 nan 8.360 nan 0.000 0.454 49 K N 0.263 120.540 120.400 -0.205 0.000 2.444 49 K HA 0.057 4.378 4.320 0.000 0.000 0.193 49 K C 1.593 178.033 176.600 -0.267 0.000 1.024 49 K CA 0.059 56.219 56.287 -0.213 0.000 1.077 49 K CB 0.736 33.110 32.500 -0.210 0.000 0.833 49 K HN -0.036 nan 8.250 nan 0.000 0.517 50 V N 0.475 120.193 119.914 -0.327 0.000 2.806 50 V HA -0.080 4.040 4.120 0.000 0.000 0.239 50 V C 1.924 177.858 176.094 -0.266 0.000 1.113 50 V CA 0.362 62.500 62.300 -0.269 0.000 1.137 50 V CB -0.055 31.630 31.823 -0.231 0.000 0.865 50 V HN 0.146 nan 8.190 nan 0.000 0.482 51 I N 1.727 122.040 120.570 -0.427 0.000 2.118 51 I HA -0.145 4.025 4.170 0.000 0.000 0.241 51 I C 0.098 175.901 176.117 -0.523 0.000 1.070 51 I CA 1.966 62.901 61.300 -0.608 0.000 1.327 51 I CB -2.461 34.874 38.000 -1.108 0.000 1.034 51 I HN 0.318 nan 8.210 nan 0.000 0.405 52 P HA -0.169 nan 4.420 nan 0.000 0.224 52 P C 0.997 178.237 177.300 -0.100 0.000 1.142 52 P CA 1.406 64.391 63.100 -0.191 0.000 0.778 52 P CB -0.096 31.582 31.700 -0.037 0.000 0.764 53 E N -1.054 119.056 120.200 -0.150 0.000 2.472 53 E HA 0.105 4.456 4.350 0.000 0.000 0.196 53 E C 0.860 177.388 176.600 -0.120 0.000 1.033 53 E CA -0.024 56.311 56.400 -0.108 0.000 0.886 53 E CB 0.310 29.948 29.700 -0.104 0.000 0.944 53 E HN 0.289 nan 8.360 nan 0.000 0.492 54 I N 2.098 122.567 120.570 -0.169 0.000 2.428 54 I HA 0.061 4.231 4.170 0.000 0.000 0.289 54 I C 0.997 177.005 176.117 -0.182 0.000 1.019 54 I CA 0.092 61.282 61.300 -0.182 0.000 1.351 54 I CB 1.050 38.913 38.000 -0.228 0.000 1.412 54 I HN -0.136 nan 8.210 nan 0.000 0.513 55 D N 4.085 124.376 120.400 -0.181 0.000 2.615 55 D HA 0.114 4.754 4.640 0.000 0.000 0.259 55 D C 0.190 176.401 176.300 -0.149 0.000 0.999 55 D CA 0.987 54.878 54.000 -0.181 0.000 0.938 55 D CB 0.978 41.571 40.800 -0.346 0.000 1.121 55 D HN 0.193 nan 8.370 nan 0.000 0.487 56 V N 1.887 121.703 119.914 -0.163 0.000 2.604 56 V HA 0.414 4.534 4.120 0.000 0.000 0.305 56 V C -0.273 175.760 176.094 -0.102 0.000 1.043 56 V CA -0.683 61.573 62.300 -0.073 0.000 0.888 56 V CB 2.749 34.558 31.823 -0.023 0.000 0.995 56 V HN -0.029 nan 8.190 nan 0.000 0.429 57 I N 5.626 126.148 120.570 -0.081 0.000 2.530 57 I HA 0.635 4.805 4.170 0.000 0.000 0.297 57 I C -0.681 175.350 176.117 -0.145 0.000 1.011 57 I CA -0.733 60.500 61.300 -0.112 0.000 1.107 57 I CB 1.991 39.965 38.000 -0.044 0.000 1.285 57 I HN 0.592 nan 8.210 nan 0.000 0.436 58 I N 3.181 123.590 120.570 -0.268 0.000 2.686 58 I HA 0.574 4.744 4.170 0.000 0.000 0.295 58 I C -1.790 174.141 176.117 -0.311 0.000 1.114 58 I CA -0.996 60.047 61.300 -0.428 0.000 1.038 58 I CB 2.174 39.525 38.000 -1.081 0.000 1.238 58 I HN 0.203 nan 8.210 nan 0.000 0.420 59 L N 4.176 125.343 121.223 -0.092 0.000 2.346 59 L HA 0.504 4.845 4.340 0.000 0.000 0.276 59 L C 1.003 178.076 176.870 0.339 0.000 1.006 59 L CA 0.045 54.922 54.840 0.062 0.000 0.817 59 L CB 1.835 43.911 42.059 0.028 0.000 1.272 59 L HN 0.880 nan 8.230 nan 0.000 0.421 60 S N 0.493 116.414 115.700 0.368 0.000 2.540 60 S HA 0.369 4.840 4.470 0.000 0.000 0.222 60 S C 0.354 175.166 174.600 0.354 0.000 1.008 60 S CA -0.299 58.238 58.200 0.562 0.000 0.939 60 S CB 0.478 64.108 63.200 0.717 0.000 0.865 60 S HN 0.597 nan 8.310 nan 0.000 0.499 61 Q N 0.594 120.544 119.800 0.250 0.000 2.391 61 Q HA 0.351 4.691 4.340 0.000 0.000 0.279 61 Q C -2.805 173.269 176.000 0.122 0.000 1.028 61 Q CA -1.509 54.399 55.803 0.176 0.000 0.836 61 Q CB 2.131 30.976 28.738 0.178 0.000 1.414 61 Q HN -0.006 nan 8.270 nan 0.000 0.397 62 P HA -0.048 nan 4.420 nan 0.000 0.245 62 P C 0.253 177.586 177.300 0.055 0.000 1.212 62 P CA 0.455 63.578 63.100 0.039 0.000 0.774 62 P CB 0.110 31.792 31.700 -0.030 0.000 0.999 63 T N -1.737 112.864 114.554 0.080 0.000 2.907 63 T HA 0.249 4.599 4.350 0.000 0.000 0.298 63 T C 1.678 176.444 174.700 0.110 0.000 1.017 63 T CA -0.726 61.423 62.100 0.082 0.000 1.118 63 T CB 0.655 69.572 68.868 0.080 0.000 0.948 63 T HN 0.051 nan 8.240 nan 0.000 0.531 64 I N 0.151 120.784 120.570 0.106 0.000 2.423 64 I HA -0.170 4.000 4.170 0.000 0.000 0.254 64 I C 2.124 178.338 176.117 0.161 0.000 1.151 64 I CA 1.634 63.021 61.300 0.144 0.000 1.421 64 I CB -0.843 37.224 38.000 0.111 0.000 1.079 64 I HN 0.870 nan 8.210 nan 0.000 0.431 65 E N 0.346 120.623 120.200 0.128 0.000 2.478 65 E HA -0.080 4.270 4.350 0.000 0.000 0.198 65 E C 1.675 178.377 176.600 0.169 0.000 1.046 65 E CA 0.946 57.429 56.400 0.138 0.000 0.870 65 E CB -0.159 29.602 29.700 0.102 0.000 0.818 65 E HN 0.619 nan 8.360 nan 0.000 0.527 66 C N -0.062 119.339 119.300 0.169 0.000 2.800 66 C HA 0.244 4.704 4.460 0.000 0.000 0.379 66 C C 1.187 176.272 174.990 0.159 0.000 1.304 66 C CA -0.236 58.888 59.018 0.177 0.000 1.960 66 C CB 0.003 27.854 27.740 0.184 0.000 2.599 66 C HN 0.636 nan 8.230 nan 0.000 0.578 67 L N -1.172 120.152 121.223 0.169 0.000 3.298 67 L HA 0.562 4.903 4.340 0.000 0.000 0.296 67 L C 1.496 178.515 176.870 0.249 0.000 1.237 67 L CA 0.706 55.644 54.840 0.164 0.000 1.038 67 L CB -1.577 40.561 42.059 0.131 0.000 1.423 67 L HN 0.014 nan 8.230 nan 0.000 0.605 68 G N 0.649 109.626 108.800 0.296 0.000 2.462 68 G HA2 -0.113 3.847 3.960 0.000 0.000 0.220 68 G HA3 -0.113 3.847 3.960 0.000 0.000 0.220 68 G C 1.311 176.586 174.900 0.626 0.000 1.121 68 G CA 1.017 46.379 45.100 0.437 0.000 0.758 68 G HN 0.614 nan 8.290 nan 0.000 0.559 69 A N -0.785 122.289 122.820 0.423 0.000 2.147 69 A HA 0.177 4.497 4.320 0.000 0.000 0.211 69 A C 1.843 179.481 177.584 0.089 0.000 1.160 69 A CA 0.964 53.146 52.037 0.242 0.000 0.781 69 A CB -0.536 18.438 19.000 -0.044 0.000 0.842 69 A HN 0.468 nan 8.150 nan 0.000 0.475 70 H N 0.840 119.911 119.070 0.003 0.000 2.289 70 H HA -0.156 4.400 4.556 0.000 0.000 0.294 70 H C 1.981 177.266 175.328 -0.071 0.000 1.095 70 H CA 2.222 58.199 56.048 -0.119 0.000 1.256 70 H CB -0.064 29.531 29.762 -0.278 0.000 1.359 70 H HN 0.422 nan 8.280 nan 0.000 0.487 71 S N 0.728 116.464 115.700 0.060 0.000 2.382 71 S HA -0.118 4.352 4.470 0.000 0.000 0.228 71 S C 2.344 177.065 174.600 0.203 0.000 1.027 71 S CA 1.005 59.262 58.200 0.095 0.000 0.991 71 S CB -0.307 62.997 63.200 0.173 0.000 0.823 71 S HN 0.483 nan 8.310 nan 0.000 0.469 72 L N 0.966 122.365 121.223 0.294 0.000 2.156 72 L HA 0.024 4.364 4.340 0.000 0.000 0.208 72 L C 1.844 178.775 176.870 0.102 0.000 1.095 72 L CA 1.138 56.087 54.840 0.181 0.000 0.770 72 L CB -0.187 41.823 42.059 -0.082 0.000 0.914 72 L HN 0.278 nan 8.230 nan 0.000 0.439 73 L N -1.252 119.993 121.223 0.035 0.000 2.044 73 L HA -0.215 4.125 4.340 0.000 0.000 0.205 73 L C 2.544 179.547 176.870 0.221 0.000 1.075 73 L CA 1.366 56.319 54.840 0.188 0.000 0.747 73 L CB -0.794 41.215 42.059 -0.083 0.000 0.903 73 L HN 0.285 nan 8.230 nan 0.000 0.435 74 Y N -0.410 119.651 120.300 -0.399 0.000 2.181 74 Y HA -0.354 4.196 4.550 0.000 0.000 0.288 74 Y C 2.629 178.410 175.900 -0.198 0.000 1.146 74 Y CA 1.721 59.385 58.100 -0.727 0.000 1.164 74 Y CB -0.334 37.554 38.460 -0.953 0.000 0.982 74 Y HN 0.114 nan 8.280 nan 0.000 0.515 75 Y N 0.686 120.937 120.300 -0.081 0.000 2.263 75 Y HA -0.161 4.389 4.550 0.001 0.000 0.292 75 Y C 1.984 177.795 175.900 -0.149 0.000 1.130 75 Y CA 1.973 60.039 58.100 -0.057 0.000 1.179 75 Y CB -0.397 38.104 38.460 0.068 0.000 0.998 75 Y HN 0.132 nan 8.280 nan 0.000 0.532 76 N N -0.948 117.672 118.700 -0.134 0.000 2.422 76 N HA -0.011 4.729 4.740 0.000 0.000 0.181 76 N C -0.405 174.591 175.510 -0.857 0.000 1.080 76 N CA 0.714 53.438 53.050 -0.543 0.000 0.893 76 N CB 0.161 38.208 38.487 -0.733 0.000 0.973 76 N HN 0.320 nan 8.380 nan 0.000 0.456 77 F N -0.361 119.560 119.950 -0.048 0.000 2.810 77 F HA 0.269 4.797 4.527 0.000 0.000 0.353 77 F C 1.529 177.380 175.800 0.085 0.000 1.227 77 F CA -0.401 57.633 58.000 0.057 0.000 1.210 77 F CB -0.123 38.898 39.000 0.035 0.000 1.039 77 F HN -0.223 nan 8.300 nan 0.000 0.509 78 T N -0.781 113.731 114.554 -0.070 0.000 2.680 78 T HA -0.328 4.023 4.350 0.000 0.000 0.268 78 T C 2.324 176.966 174.700 -0.097 0.000 1.033 78 T CA 2.239 64.175 62.100 -0.274 0.000 1.152 78 T CB -0.486 68.135 68.868 -0.412 0.000 0.859 78 T HN 0.505 nan 8.240 nan 0.000 0.452 79 S N 1.786 117.445 115.700 -0.068 0.000 2.383 79 S HA -0.264 4.206 4.470 0.000 0.000 0.229 79 S C 1.883 176.393 174.600 -0.149 0.000 1.030 79 S CA 1.212 59.337 58.200 -0.124 0.000 1.002 79 S CB -0.875 62.217 63.200 -0.180 0.000 0.829 79 S HN 0.655 nan 8.310 nan 0.000 0.467 80 H N -0.190 118.849 119.070 -0.051 0.000 2.457 80 H HA 0.066 4.622 4.556 0.001 0.000 0.294 80 H C 1.595 176.776 175.328 -0.245 0.000 1.064 80 H CA 1.467 57.420 56.048 -0.159 0.000 1.330 80 H CB -0.238 29.379 29.762 -0.240 0.000 1.395 80 H HN 0.527 nan 8.280 nan 0.000 0.541 81 F N 0.506 120.433 119.950 -0.037 0.000 2.219 81 F HA -0.005 4.522 4.527 0.000 0.000 0.294 81 F C 2.548 178.308 175.800 -0.068 0.000 1.086 81 F CA 0.433 58.397 58.000 -0.060 0.000 1.330 81 F CB -0.273 38.663 39.000 -0.106 0.000 1.047 81 F HN -0.021 nan 8.300 nan 0.000 0.495 82 I N -1.030 119.578 120.570 0.063 0.000 2.567 82 I HA -0.239 3.931 4.170 0.000 0.000 0.257 82 I C 1.975 178.089 176.117 -0.006 0.000 1.184 82 I CA 1.025 62.327 61.300 0.003 0.000 1.451 82 I CB -0.473 37.497 38.000 -0.051 0.000 1.089 82 I HN 0.055 nan 8.210 nan 0.000 0.441 83 S N 0.242 115.923 115.700 -0.032 0.000 2.456 83 S HA 0.039 4.509 4.470 0.000 0.000 0.224 83 S C 1.705 176.292 174.600 -0.022 0.000 1.035 83 S CA 0.803 58.976 58.200 -0.044 0.000 0.940 83 S CB 0.210 63.352 63.200 -0.096 0.000 0.799 83 S HN 0.567 nan 8.310 nan 0.000 0.508 84 R N -0.432 120.056 120.500 -0.021 0.000 3.054 84 R HA 0.311 4.652 4.340 0.000 0.000 0.112 84 R C -0.173 176.132 176.300 0.008 0.000 0.821 84 R CA -0.293 55.813 56.100 0.010 0.000 2.011 84 R CB -0.368 29.942 30.300 0.017 0.000 1.632 84 R HN 0.120 nan 8.270 nan 0.000 0.493 85 I N 3.585 124.100 120.570 -0.091 0.000 2.752 85 I HA -0.046 4.124 4.170 0.000 0.000 0.289 85 I C -0.372 175.737 176.117 -0.013 0.000 1.197 85 I CA 0.854 62.063 61.300 -0.151 0.000 1.432 85 I CB 0.598 38.270 38.000 -0.547 0.000 1.359 85 I HN 0.332 nan 8.210 nan 0.000 0.571 86 Q N 5.425 125.201 119.800 -0.041 0.000 2.330 86 Q HA 0.499 4.839 4.340 0.000 0.000 0.269 86 Q C -1.241 174.540 176.000 -0.365 0.000 1.022 86 Q CA -0.740 54.954 55.803 -0.181 0.000 0.796 86 Q CB 2.923 31.554 28.738 -0.179 0.000 1.271 86 Q HN 0.431 nan 8.270 nan 0.000 0.450 87 V N 3.207 122.914 119.914 -0.346 0.000 2.394 87 V HA 0.398 4.518 4.120 0.000 0.000 0.282 87 V C -0.934 174.865 176.094 -0.493 0.000 1.031 87 V CA -0.617 61.518 62.300 -0.275 0.000 0.881 87 V CB 0.133 31.930 31.823 -0.044 0.000 0.982 87 V HN 0.625 nan 8.190 nan 0.000 0.451 88 Y N 2.598 122.889 120.300 -0.014 0.000 2.429 88 Y HA 0.846 5.396 4.550 0.000 0.000 0.342 88 Y C 0.302 176.274 175.900 0.119 0.000 1.004 88 Y CA -0.519 57.614 58.100 0.054 0.000 1.075 88 Y CB 2.288 40.803 38.460 0.092 0.000 1.214 88 Y HN 0.839 nan 8.280 nan 0.000 0.455 89 A N 0.849 123.856 122.820 0.311 0.000 2.597 89 A HA 0.562 4.882 4.320 0.000 0.000 0.292 89 A C -0.948 176.719 177.584 0.138 0.000 1.057 89 A CA -0.859 51.349 52.037 0.286 0.000 0.674 89 A CB 0.796 19.866 19.000 0.115 0.000 1.278 89 A HN 0.505 nan 8.150 nan 0.000 0.416 90 T N 1.103 115.687 114.554 0.050 0.000 2.926 90 T HA 0.242 4.592 4.350 0.000 0.000 0.307 90 T C 1.730 176.232 174.700 -0.330 0.000 1.059 90 T CA 0.565 62.571 62.100 -0.156 0.000 1.122 90 T CB 0.167 68.870 68.868 -0.274 0.000 0.972 90 T HN 0.970 nan 8.240 nan 0.000 0.545 91 L N 6.725 127.666 121.223 -0.470 0.000 1.997 91 L HA -0.038 4.302 4.340 0.000 0.000 0.216 91 L C -0.925 175.567 176.870 -0.629 0.000 1.074 91 L CA 2.275 56.822 54.840 -0.488 0.000 0.763 91 L CB -1.232 40.579 42.059 -0.414 0.000 0.890 91 L HN 0.539 nan 8.230 nan 0.000 0.434 92 P HA -0.117 nan 4.420 nan 0.000 0.217 92 P C 2.086 179.128 177.300 -0.430 0.000 1.150 92 P CA 1.205 63.886 63.100 -0.698 0.000 0.832 92 P CB -0.001 31.231 31.700 -0.780 0.000 0.787 93 V N -0.371 119.339 119.914 -0.340 0.000 2.407 93 V HA -0.234 3.886 4.120 0.000 0.000 0.248 93 V C 2.278 178.304 176.094 -0.114 0.000 1.055 93 V CA 1.575 63.783 62.300 -0.153 0.000 1.049 93 V CB -0.974 30.821 31.823 -0.048 0.000 0.662 93 V HN 0.068 nan 8.190 nan 0.000 0.455 94 I N 0.185 120.667 120.570 -0.147 0.000 2.113 94 I HA -0.217 3.953 4.170 0.000 0.000 0.238 94 I C 2.404 178.374 176.117 -0.243 0.000 1.070 94 I CA 1.661 62.940 61.300 -0.034 0.000 1.332 94 I CB -0.652 37.294 38.000 -0.089 0.000 1.044 94 I HN 0.342 nan 8.210 nan 0.000 0.402 95 N N 1.156 119.578 118.700 -0.462 0.000 2.058 95 N HA -0.124 4.617 4.740 0.000 0.000 0.191 95 N C 1.939 177.011 175.510 -0.730 0.000 1.037 95 N CA 1.373 53.923 53.050 -0.832 0.000 0.848 95 N CB -0.530 37.279 38.487 -1.130 0.000 1.021 95 N HN 0.297 nan 8.380 nan 0.000 0.422 96 L N 0.021 120.962 121.223 -0.471 0.000 2.217 96 L HA 0.018 4.358 4.340 0.000 0.000 0.211 96 L C 2.339 179.048 176.870 -0.269 0.000 1.107 96 L CA 0.910 55.580 54.840 -0.283 0.000 0.783 96 L CB -0.744 41.204 42.059 -0.184 0.000 0.919 96 L HN 0.203 nan 8.230 nan 0.000 0.442 97 G N 1.025 109.654 108.800 -0.285 0.000 2.432 97 G HA2 -0.247 3.714 3.960 0.000 0.000 0.219 97 G HA3 -0.247 3.714 3.960 0.000 0.000 0.219 97 G C 1.682 176.155 174.900 -0.712 0.000 1.135 97 G CA 0.615 45.579 45.100 -0.227 0.000 0.767 97 G HN 0.473 nan 8.290 nan 0.000 0.550 98 R N -0.043 119.800 120.500 -1.095 0.000 2.236 98 R HA 0.164 4.505 4.340 0.000 0.000 0.208 98 R C 1.819 177.836 176.300 -0.472 0.000 1.036 98 R CA 0.799 56.219 56.100 -1.133 0.000 1.001 98 R CB -0.438 29.274 30.300 -0.980 0.000 0.896 98 R HN 0.259 nan 8.270 nan 0.000 0.464 99 V N 1.650 121.389 119.914 -0.293 0.000 2.599 99 V HA -0.147 3.973 4.120 0.000 0.000 0.245 99 V C 2.602 178.622 176.094 -0.124 0.000 1.046 99 V CA 1.755 63.970 62.300 -0.142 0.000 1.065 99 V CB 0.455 32.236 31.823 -0.070 0.000 0.703 99 V HN 0.545 nan 8.190 nan 0.000 0.464 100 S N -0.374 115.249 115.700 -0.129 0.000 2.406 100 S HA -0.183 4.287 4.470 0.000 0.000 0.228 100 S C 1.912 176.477 174.600 -0.057 0.000 1.020 100 S CA 1.828 59.993 58.200 -0.058 0.000 0.965 100 S CB -0.575 62.613 63.200 -0.021 0.000 0.798 100 S HN 0.538 nan 8.310 nan 0.000 0.488 101 T N 2.717 117.186 114.554 -0.141 0.000 2.777 101 T HA 0.148 4.498 4.350 0.000 0.000 0.266 101 T C 1.735 176.274 174.700 -0.269 0.000 1.040 101 T CA 1.395 63.356 62.100 -0.233 0.000 1.141 101 T CB -0.446 68.228 68.868 -0.322 0.000 0.868 101 T HN 0.377 nan 8.240 nan 0.000 0.444 102 I N 1.299 121.744 120.570 -0.208 0.000 2.099 102 I HA -0.206 3.964 4.170 0.000 0.000 0.239 102 I C 2.390 178.469 176.117 -0.062 0.000 1.066 102 I CA 1.450 62.673 61.300 -0.128 0.000 1.324 102 I CB -0.394 37.547 38.000 -0.098 0.000 1.037 102 I HN 0.121 nan 8.210 nan 0.000 0.401 103 D N 0.139 120.532 120.400 -0.012 0.000 2.116 103 D HA -0.206 4.435 4.640 0.000 0.000 0.193 103 D C 2.326 178.613 176.300 -0.023 0.000 0.998 103 D CA 1.599 55.633 54.000 0.056 0.000 0.836 103 D CB -0.199 40.668 40.800 0.110 0.000 0.951 103 D HN 0.125 nan 8.370 nan 0.000 0.449 104 S N -1.317 114.403 115.700 0.033 0.000 2.355 104 S HA -0.165 4.306 4.470 0.000 0.000 0.222 104 S C 1.853 176.525 174.600 0.119 0.000 1.031 104 S CA 0.764 59.003 58.200 0.066 0.000 0.993 104 S CB -0.335 62.941 63.200 0.126 0.000 0.859 104 S HN 0.213 nan 8.310 nan 0.000 0.453 105 Y N 1.741 121.999 120.300 -0.069 0.000 2.242 105 Y HA 0.137 4.687 4.550 0.000 0.000 0.291 105 Y C 2.670 178.485 175.900 -0.142 0.000 1.137 105 Y CA 0.157 58.241 58.100 -0.026 0.000 1.181 105 Y CB -1.272 37.222 38.460 0.057 0.000 0.989 105 Y HN 0.347 nan 8.280 nan 0.000 0.527 106 A N -1.107 121.641 122.820 -0.119 0.000 1.873 106 A HA -0.194 4.126 4.320 0.000 0.000 0.215 106 A C 2.595 179.869 177.584 -0.518 0.000 1.186 106 A CA 1.924 53.705 52.037 -0.428 0.000 0.616 106 A CB -1.186 17.266 19.000 -0.914 0.000 0.823 106 A HN 0.356 nan 8.150 nan 0.000 0.442 107 S N -0.427 114.980 115.700 -0.488 0.000 2.370 107 S HA -0.047 4.424 4.470 0.000 0.000 0.226 107 S C 1.918 176.425 174.600 -0.155 0.000 1.033 107 S CA 1.497 59.554 58.200 -0.238 0.000 1.011 107 S CB -0.385 62.780 63.200 -0.058 0.000 0.852 107 S HN 0.823 nan 8.310 nan 0.000 0.457 108 A N -0.477 122.257 122.820 -0.145 0.000 2.238 108 A HA 0.476 4.797 4.320 0.000 0.000 0.208 108 A C 1.708 179.227 177.584 -0.108 0.000 1.177 108 A CA 0.996 52.961 52.037 -0.120 0.000 0.804 108 A CB -1.019 17.893 19.000 -0.148 0.000 0.823 108 A HN 1.291 nan 8.150 nan 0.000 0.482 109 G N -1.614 107.109 108.800 -0.129 0.000 2.184 109 G HA2 -0.323 3.637 3.960 0.000 0.000 0.264 109 G HA3 -0.323 3.637 3.960 0.000 0.000 0.264 109 G C 1.041 175.919 174.900 -0.037 0.000 0.975 109 G CA 0.644 45.687 45.100 -0.096 0.000 0.642 109 G HN 0.692 nan 8.290 nan 0.000 0.536 110 V N 0.861 120.738 119.914 -0.062 0.000 2.332 110 V HA 0.006 4.126 4.120 0.000 0.000 0.248 110 V C 1.812 177.860 176.094 -0.076 0.000 1.055 110 V CA 2.286 64.506 62.300 -0.133 0.000 1.038 110 V CB -0.624 31.108 31.823 -0.152 0.000 0.651 110 V HN 0.840 nan 8.190 nan 0.000 0.450 111 I N -2.749 117.832 120.570 0.018 0.000 3.023 111 I HA 0.909 5.079 4.170 0.000 0.000 0.312 111 I C 0.076 176.204 176.117 0.019 0.000 1.056 111 I CA -0.369 60.930 61.300 -0.002 0.000 1.033 111 I CB 1.879 39.886 38.000 0.012 0.000 1.233 111 I HN 0.254 nan 8.210 nan 0.000 0.462 112 G N 2.386 111.133 108.800 -0.089 0.000 2.497 112 G HA2 0.012 3.973 3.960 0.000 0.000 0.686 112 G HA3 0.012 3.973 3.960 0.000 0.000 0.686 112 G C -3.121 171.507 174.900 -0.453 0.000 1.288 112 G CA -0.617 44.336 45.100 -0.245 0.000 0.899 112 G HN 0.675 nan 8.290 nan 0.000 0.608 113 P HA 0.348 nan 4.420 nan 0.000 0.225 113 P C -1.046 175.819 177.300 -0.725 0.000 1.813 113 P CA 0.289 63.030 63.100 -0.598 0.000 1.013 113 P CB -0.846 30.584 31.700 -0.451 0.000 1.961 114 Y N 0.022 120.300 120.300 -0.038 0.000 2.545 114 Y HA 0.180 4.730 4.550 0.000 0.000 0.348 114 Y C 1.700 177.578 175.900 -0.037 0.000 1.002 114 Y CA -1.124 56.958 58.100 -0.030 0.000 1.039 114 Y CB 1.278 39.718 38.460 -0.034 0.000 1.271 114 Y HN -0.012 nan 8.280 nan 0.000 0.467 115 D N -1.171 119.316 120.400 0.145 0.000 2.311 115 D HA -0.153 4.487 4.640 0.000 0.000 0.212 115 D C 1.216 177.540 176.300 0.040 0.000 0.972 115 D CA 1.686 55.724 54.000 0.064 0.000 0.887 115 D CB -0.516 40.314 40.800 0.050 0.000 0.915 115 D HN 0.681 nan 8.370 nan 0.000 0.497 116 T N -2.913 111.675 114.554 0.057 0.000 3.086 116 T HA -0.035 4.315 4.350 0.000 0.000 0.250 116 T C 0.867 175.540 174.700 -0.046 0.000 1.074 116 T CA -0.675 61.424 62.100 -0.002 0.000 0.988 116 T CB -0.362 68.496 68.868 -0.018 0.000 0.988 116 T HN 0.057 nan 8.240 nan 0.000 0.530 117 N N 1.935 120.627 118.700 -0.013 0.000 2.293 117 N HA -0.066 4.674 4.740 0.000 0.000 0.253 117 N C 0.568 175.983 175.510 -0.159 0.000 1.248 117 N CA 0.399 53.407 53.050 -0.070 0.000 0.845 117 N CB 0.694 39.146 38.487 -0.058 0.000 1.073 117 N HN 0.162 nan 8.380 nan 0.000 0.464 118 K N 2.375 122.611 120.400 -0.273 0.000 2.474 118 K HA 0.223 4.543 4.320 0.000 0.000 0.202 118 K C 0.075 176.464 176.600 -0.352 0.000 1.248 118 K CA 0.421 56.469 56.287 -0.397 0.000 0.946 118 K CB 0.159 32.059 32.500 -1.002 0.000 1.102 118 K HN 0.687 nan 8.250 nan 0.000 0.541 119 L N -2.448 118.558 121.223 -0.361 0.000 2.630 119 L HA 0.619 4.960 4.340 0.000 0.000 0.258 119 L C -1.152 175.579 176.870 -0.232 0.000 1.072 119 L CA -1.089 53.449 54.840 -0.505 0.000 0.885 119 L CB 1.424 42.964 42.059 -0.866 0.000 1.502 119 L HN -0.295 nan 8.230 nan 0.000 0.406 120 D N -0.932 119.366 120.400 -0.169 0.000 2.392 120 D HA 0.470 5.111 4.640 0.000 0.000 0.246 120 D C 0.476 176.746 176.300 -0.050 0.000 1.013 120 D CA -0.574 53.378 54.000 -0.080 0.000 0.993 120 D CB 1.789 42.566 40.800 -0.039 0.000 1.219 120 D HN 0.683 nan 8.370 nan 0.000 0.538 121 L N 1.318 122.508 121.223 -0.054 0.000 2.012 121 L HA -0.068 4.272 4.340 0.000 0.000 0.210 121 L C 1.776 178.635 176.870 -0.019 0.000 1.073 121 L CA 1.973 56.783 54.840 -0.050 0.000 0.748 121 L CB -0.693 41.320 42.059 -0.076 0.000 0.891 121 L HN 0.687 nan 8.230 nan 0.000 0.431 122 E N -1.131 119.067 120.200 -0.004 0.000 2.333 122 E HA -0.230 4.120 4.350 0.000 0.000 0.198 122 E C 1.449 178.085 176.600 0.060 0.000 1.007 122 E CA 1.033 57.447 56.400 0.023 0.000 0.845 122 E CB -0.012 29.705 29.700 0.028 0.000 0.766 122 E HN 0.588 nan 8.360 nan 0.000 0.507 123 D N -0.015 120.425 120.400 0.068 0.000 2.194 123 D HA -0.078 4.562 4.640 0.000 0.000 0.204 123 D C 1.856 178.232 176.300 0.126 0.000 0.964 123 D CA 0.694 54.774 54.000 0.134 0.000 0.846 123 D CB 0.111 40.966 40.800 0.091 0.000 0.962 123 D HN 0.341 nan 8.370 nan 0.000 0.490 124 I N 1.329 121.944 120.570 0.075 0.000 2.406 124 I HA -0.164 4.006 4.170 0.000 0.000 0.249 124 I C 2.302 178.515 176.117 0.159 0.000 1.122 124 I CA 0.714 62.078 61.300 0.106 0.000 1.431 124 I CB 0.014 38.006 38.000 -0.013 0.000 1.087 124 I HN -0.138 nan 8.210 nan 0.000 0.424 125 E N 1.074 121.315 120.200 0.068 0.000 2.047 125 E HA -0.180 4.170 4.350 0.000 0.000 0.191 125 E C 2.327 178.954 176.600 0.045 0.000 0.987 125 E CA 1.350 57.780 56.400 0.049 0.000 0.799 125 E CB -0.319 29.389 29.700 0.014 0.000 0.752 125 E HN 0.511 nan 8.360 nan 0.000 0.449 126 I N 2.083 122.677 120.570 0.040 0.000 2.208 126 I HA -0.287 3.883 4.170 0.000 0.000 0.245 126 I C 2.727 178.776 176.117 -0.114 0.000 1.097 126 I CA 1.491 62.803 61.300 0.020 0.000 1.363 126 I CB -0.418 37.670 38.000 0.148 0.000 1.051 126 I HN 0.083 nan 8.210 nan 0.000 0.413 127 S N 1.047 116.627 115.700 -0.199 0.000 2.356 127 S HA -0.168 4.302 4.470 0.000 0.000 0.223 127 S C 1.889 176.296 174.600 -0.322 0.000 1.032 127 S CA 1.143 58.979 58.200 -0.606 0.000 1.005 127 S CB -0.969 62.048 63.200 -0.306 0.000 0.867 127 S HN 0.336 nan 8.310 nan 0.000 0.449 128 F N 2.384 122.244 119.950 -0.149 0.000 2.456 128 F HA 0.144 4.671 4.527 0.000 0.000 0.298 128 F C 2.150 177.831 175.800 -0.197 0.000 1.104 128 F CA 0.556 58.451 58.000 -0.176 0.000 1.435 128 F CB -0.451 38.440 39.000 -0.181 0.000 1.078 128 F HN 0.133 nan 8.300 nan 0.000 0.546 129 D N -1.022 119.336 120.400 -0.069 0.000 2.178 129 D HA -0.156 4.485 4.640 0.000 0.000 0.201 129 D C 1.888 178.021 176.300 -0.279 0.000 0.980 129 D CA 1.233 55.122 54.000 -0.184 0.000 0.842 129 D CB -0.374 40.266 40.800 -0.268 0.000 0.948 129 D HN 0.342 nan 8.370 nan 0.000 0.472 130 H N -0.369 118.589 119.070 -0.187 0.000 2.547 130 H HA 0.143 4.699 4.556 0.000 0.000 0.266 130 H C 0.616 175.859 175.328 -0.141 0.000 0.988 130 H CA 0.080 56.030 56.048 -0.164 0.000 1.147 130 H CB 0.552 30.164 29.762 -0.249 0.000 1.365 130 H HN 0.181 nan 8.280 nan 0.000 0.589 131 I N 1.664 122.179 120.570 -0.093 0.000 2.474 131 I HA -0.010 4.160 4.170 0.000 0.000 0.287 131 I C 0.345 176.418 176.117 -0.073 0.000 1.048 131 I CA -0.445 60.778 61.300 -0.128 0.000 1.383 131 I CB 1.651 39.522 38.000 -0.215 0.000 1.412 131 I HN -0.260 nan 8.210 nan 0.000 0.531 132 V N 8.605 128.474 119.914 -0.076 0.000 2.446 132 V HA 0.100 4.221 4.120 0.000 0.000 0.276 132 V C -2.032 174.122 176.094 0.101 0.000 1.030 132 V CA -1.236 61.086 62.300 0.037 0.000 1.033 132 V CB 0.166 32.058 31.823 0.116 0.000 0.993 132 V HN 0.593 nan 8.190 nan 0.000 0.477 133 P HA 0.330 nan 4.420 nan 0.000 0.275 133 P C -0.885 176.482 177.300 0.110 0.000 1.227 133 P CA -0.240 62.898 63.100 0.062 0.000 0.781 133 P CB 0.697 32.414 31.700 0.028 0.000 0.906 134 L N 2.482 123.771 121.223 0.110 0.000 2.327 134 L HA 0.547 4.887 4.340 0.000 0.000 0.258 134 L C 0.316 177.283 176.870 0.161 0.000 1.024 134 L CA -0.797 54.111 54.840 0.114 0.000 0.825 134 L CB 1.642 43.767 42.059 0.110 0.000 1.386 134 L HN 0.328 nan 8.230 nan 0.000 0.417 135 K N 0.047 120.498 120.400 0.085 0.000 2.295 135 K HA 0.498 4.819 4.320 0.000 0.000 0.239 135 K C -1.147 175.391 176.600 -0.104 0.000 0.991 135 K CA -0.763 55.520 56.287 -0.005 0.000 0.845 135 K CB 1.777 34.221 32.500 -0.093 0.000 1.197 135 K HN 0.311 nan 8.250 nan 0.000 0.441 136 Y N 0.739 120.935 120.300 -0.173 0.000 2.597 136 Y HA -0.157 4.393 4.550 0.000 0.000 0.336 136 Y C 1.075 176.840 175.900 -0.225 0.000 1.216 136 Y CA 0.753 58.732 58.100 -0.203 0.000 1.463 136 Y CB 0.683 39.041 38.460 -0.169 0.000 1.303 136 Y HN 0.784 nan 8.280 nan 0.000 0.576 137 S N -0.418 115.169 115.700 -0.187 0.000 2.929 137 S HA -0.305 4.165 4.470 0.000 0.000 0.271 137 S C 0.128 174.651 174.600 -0.128 0.000 1.295 137 S CA 1.015 59.099 58.200 -0.194 0.000 1.277 137 S CB -1.290 61.914 63.200 0.007 0.000 1.557 137 S HN 0.779 nan 8.310 nan 0.000 0.666 138 Q N 2.287 122.017 119.800 -0.117 0.000 2.324 138 Q HA 0.418 4.759 4.340 0.000 0.000 0.257 138 Q C 0.167 176.120 176.000 -0.079 0.000 1.080 138 Q CA -0.336 55.426 55.803 -0.069 0.000 0.907 138 Q CB 0.332 29.049 28.738 -0.036 0.000 1.274 138 Q HN 0.472 nan 8.270 nan 0.000 0.434 139 L N 5.619 126.805 121.223 -0.061 0.000 2.455 139 L HA 0.152 4.493 4.340 0.000 0.000 0.272 139 L C -1.044 175.786 176.870 -0.066 0.000 1.174 139 L CA 0.322 55.126 54.840 -0.059 0.000 0.869 139 L CB 1.043 43.080 42.059 -0.037 0.000 1.130 139 L HN 0.516 nan 8.230 nan 0.000 0.474 140 V N 5.468 125.325 119.914 -0.096 0.000 2.259 140 V HA 0.103 4.223 4.120 0.000 0.000 0.267 140 V C -0.039 175.970 176.094 -0.143 0.000 1.051 140 V CA -0.765 61.431 62.300 -0.173 0.000 0.830 140 V CB 0.823 32.429 31.823 -0.361 0.000 1.080 140 V HN 0.715 nan 8.190 nan 0.000 0.467 141 D N 4.512 124.857 120.400 -0.091 0.000 2.344 141 D HA 0.214 4.854 4.640 0.000 0.000 0.253 141 D C 0.365 176.626 176.300 -0.065 0.000 1.255 141 D CA 0.282 54.241 54.000 -0.069 0.000 0.894 141 D CB 0.795 41.572 40.800 -0.039 0.000 1.067 141 D HN 0.453 nan 8.370 nan 0.000 0.492 142 L N 3.892 125.073 121.223 -0.070 0.000 3.168 142 L HA 0.288 4.629 4.340 0.000 0.000 0.277 142 L C 1.967 178.805 176.870 -0.053 0.000 1.245 142 L CA -0.311 54.508 54.840 -0.035 0.000 1.035 142 L CB 0.236 42.333 42.059 0.063 0.000 1.399 142 L HN 0.278 nan 8.230 nan 0.000 0.580 143 R N -0.546 119.905 120.500 -0.083 0.000 2.096 143 R HA -0.104 4.236 4.340 0.000 0.000 0.235 143 R C 2.152 178.450 176.300 -0.004 0.000 1.127 143 R CA 1.587 57.621 56.100 -0.110 0.000 0.968 143 R CB -0.086 30.170 30.300 -0.073 0.000 0.861 143 R HN 0.248 nan 8.270 nan 0.000 0.440 144 S N 0.119 115.817 115.700 -0.004 0.000 2.348 144 S HA -0.060 4.410 4.470 0.000 0.000 0.219 144 S C 1.851 176.419 174.600 -0.052 0.000 1.033 144 S CA 0.709 58.911 58.200 0.004 0.000 0.974 144 S CB -0.071 63.122 63.200 -0.011 0.000 0.868 144 S HN 0.296 nan 8.310 nan 0.000 0.459 145 R N -0.086 120.320 120.500 -0.156 0.000 2.115 145 R HA 0.000 4.341 4.340 0.000 0.000 0.226 145 R C 0.002 176.070 176.300 -0.388 0.000 1.100 145 R CA 1.116 57.010 56.100 -0.342 0.000 0.980 145 R CB 0.010 29.971 30.300 -0.564 0.000 0.875 145 R HN 0.456 nan 8.270 nan 0.000 0.445 146 Y N 0.841 121.127 120.300 -0.025 0.000 2.557 146 Y HA 0.140 4.690 4.550 0.001 0.000 0.352 146 Y C -0.669 175.181 175.900 -0.084 0.000 0.918 146 Y CA -0.904 57.170 58.100 -0.042 0.000 1.232 146 Y CB 0.712 39.139 38.460 -0.055 0.000 1.235 146 Y HN 0.140 nan 8.280 nan 0.000 0.596 147 D N 1.879 122.339 120.400 0.100 0.000 2.740 147 D HA -0.211 4.429 4.640 0.000 0.000 0.231 147 D C 1.105 177.262 176.300 -0.240 0.000 1.194 147 D CA 1.757 55.811 54.000 0.089 0.000 0.673 147 D CB -0.837 40.030 40.800 0.112 0.000 0.995 147 D HN 0.968 nan 8.370 nan 0.000 0.411 148 G N 0.491 108.969 108.800 -0.536 0.000 2.148 148 G HA2 -0.323 3.638 3.960 0.000 0.000 0.254 148 G HA3 -0.323 3.638 3.960 0.000 0.000 0.254 148 G C 0.585 175.090 174.900 -0.659 0.000 0.981 148 G CA 0.255 44.590 45.100 -1.275 0.000 0.670 148 G HN 0.581 nan 8.290 nan 0.000 0.528 149 L N 2.188 123.192 121.223 -0.365 0.000 2.534 149 L HA 0.442 4.782 4.340 0.000 0.000 0.271 149 L C 0.843 177.589 176.870 -0.207 0.000 1.178 149 L CA 1.157 55.830 54.840 -0.278 0.000 0.907 149 L CB 0.447 42.434 42.059 -0.119 0.000 1.164 149 L HN 0.437 nan 8.230 nan 0.000 0.482 150 T N 3.262 117.695 114.554 -0.202 0.000 2.881 150 T HA 0.632 4.983 4.350 0.000 0.000 0.290 150 T C -0.639 174.015 174.700 -0.076 0.000 1.000 150 T CA -0.834 61.190 62.100 -0.128 0.000 0.978 150 T CB 1.653 70.456 68.868 -0.108 0.000 0.997 150 T HN 0.385 nan 8.240 nan 0.000 0.443 151 L N 3.110 124.308 121.223 -0.040 0.000 2.362 151 L HA 0.684 5.024 4.340 0.000 0.000 0.275 151 L C -0.777 176.162 176.870 0.116 0.000 0.998 151 L CA -0.997 53.898 54.840 0.091 0.000 0.820 151 L CB 1.952 44.058 42.059 0.078 0.000 1.270 151 L HN 0.507 nan 8.230 nan 0.000 0.415 152 L N 2.668 123.972 121.223 0.135 0.000 2.409 152 L HA 0.771 5.111 4.340 0.000 0.000 0.272 152 L C -0.413 176.194 176.870 -0.438 0.000 0.980 152 L CA -0.498 54.246 54.840 -0.161 0.000 0.826 152 L CB 2.237 44.194 42.059 -0.169 0.000 1.268 152 L HN 0.760 nan 8.230 nan 0.000 0.407 153 A N 3.646 126.010 122.820 -0.761 0.000 2.317 153 A HA 0.779 5.099 4.320 0.000 0.000 0.327 153 A C -1.613 175.541 177.584 -0.717 0.000 1.178 153 A CA -0.218 51.234 52.037 -0.976 0.000 0.817 153 A CB 0.655 18.956 19.000 -1.164 0.000 1.189 153 A HN 0.622 nan 8.150 nan 0.000 0.489 154 Y N 0.422 120.615 120.300 -0.177 0.000 2.570 154 Y HA 0.358 4.908 4.550 0.001 0.000 0.345 154 Y C 0.463 176.139 175.900 -0.372 0.000 1.014 154 Y CA -0.898 57.079 58.100 -0.204 0.000 1.063 154 Y CB 1.624 39.986 38.460 -0.164 0.000 1.272 154 Y HN 0.800 nan 8.280 nan 0.000 0.477 155 N N 0.902 119.190 118.700 -0.686 0.000 2.440 155 N HA 0.160 4.900 4.740 0.000 0.000 0.265 155 N C 0.149 175.578 175.510 -0.135 0.000 1.239 155 N CA 0.575 53.192 53.050 -0.720 0.000 0.909 155 N CB 1.093 39.140 38.487 -0.733 0.000 1.066 155 N HN 0.791 nan 8.380 nan 0.000 0.474 156 A N 2.886 125.736 122.820 0.050 0.000 2.252 156 A HA 0.350 4.670 4.320 0.000 0.000 0.213 156 A C 1.402 179.092 177.584 0.176 0.000 1.188 156 A CA 0.441 52.581 52.037 0.171 0.000 0.863 156 A CB -0.630 18.518 19.000 0.247 0.000 0.893 156 A HN 1.040 nan 8.150 nan 0.000 0.495 157 G N -1.029 107.844 108.800 0.121 0.000 2.179 157 G HA2 -0.253 3.708 3.960 0.000 0.000 0.257 157 G HA3 -0.253 3.708 3.960 0.000 0.000 0.257 157 G C 0.765 175.713 174.900 0.081 0.000 1.010 157 G CA 0.659 45.812 45.100 0.088 0.000 0.736 157 G HN 0.725 nan 8.290 nan 0.000 0.513 158 V N -1.316 118.665 119.914 0.112 0.000 2.788 158 V HA 0.214 4.334 4.120 0.000 0.000 0.241 158 V C 1.497 177.637 176.094 0.077 0.000 1.083 158 V CA 1.516 63.864 62.300 0.080 0.000 1.103 158 V CB 0.537 32.415 31.823 0.092 0.000 0.800 158 V HN 0.612 nan 8.190 nan 0.000 0.476 159 C N -0.737 118.621 119.300 0.098 0.000 2.994 159 C HA 0.563 5.023 4.460 0.000 0.000 0.304 159 C C -2.758 172.290 174.990 0.097 0.000 1.273 159 C CA -1.458 57.607 59.018 0.078 0.000 1.537 159 C CB 1.602 29.379 27.740 0.061 0.000 2.001 159 C HN 0.195 nan 8.230 nan 0.000 0.471 160 P HA 0.247 nan 4.420 nan 0.000 0.264 160 P C 0.857 178.167 177.300 0.016 0.000 1.193 160 P CA 2.109 65.258 63.100 0.082 0.000 0.763 160 P CB 0.230 31.935 31.700 0.008 0.000 0.810 161 G N 2.297 111.184 108.800 0.145 0.000 2.234 161 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 161 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 161 G C 0.713 175.726 174.900 0.187 0.000 0.987 161 G CA -0.131 44.949 45.100 -0.033 0.000 0.625 161 G HN 0.894 nan 8.290 nan 0.000 0.532 162 G N 0.319 109.262 108.800 0.238 0.000 2.368 162 G HA2 0.522 4.483 3.960 0.000 0.000 0.233 162 G HA3 0.522 4.483 3.960 0.000 0.000 0.233 162 G C 0.393 175.493 174.900 0.334 0.000 1.267 162 G CA 1.457 46.704 45.100 0.246 0.000 0.873 162 G HN 1.762 nan 8.290 nan 0.000 0.539 163 S N 0.744 116.612 115.700 0.280 0.000 2.588 163 S HA 0.686 5.157 4.470 0.000 0.000 0.275 163 S C -0.702 174.008 174.600 0.183 0.000 1.130 163 S CA -0.961 57.356 58.200 0.196 0.000 0.855 163 S CB 1.937 65.140 63.200 0.005 0.000 1.116 163 S HN 0.543 nan 8.310 nan 0.000 0.472 164 I N 1.088 121.714 120.570 0.093 0.000 2.404 164 I HA 0.438 4.608 4.170 0.000 0.000 0.293 164 I C -1.356 174.839 176.117 0.130 0.000 0.992 164 I CA -0.487 60.938 61.300 0.209 0.000 1.149 164 I CB 1.398 39.498 38.000 0.166 0.000 1.315 164 I HN 0.668 nan 8.210 nan 0.000 0.446 165 W N 5.566 127.039 121.300 0.289 0.000 2.520 165 W HA 0.448 5.108 4.660 0.000 0.000 0.323 165 W C -0.275 176.349 176.519 0.175 0.000 1.062 165 W CA -0.513 56.954 57.345 0.204 0.000 1.215 165 W CB 1.536 31.080 29.460 0.140 0.000 1.340 165 W HN 0.346 nan 8.180 nan 0.000 0.516 166 C N 7.141 126.675 119.300 0.390 0.000 2.225 166 C HA 0.610 5.070 4.460 0.000 0.000 0.323 166 C C 0.026 175.140 174.990 0.206 0.000 1.164 166 C CA -0.700 58.480 59.018 0.269 0.000 1.565 166 C CB -1.817 26.109 27.740 0.309 0.000 2.124 166 C HN 0.554 nan 8.230 nan 0.000 0.461 167 I N 5.127 125.786 120.570 0.148 0.000 2.385 167 I HA 0.496 4.666 4.170 0.000 0.000 0.294 167 I C 0.419 176.523 176.117 -0.022 0.000 0.988 167 I CA 0.512 61.849 61.300 0.061 0.000 1.265 167 I CB 1.553 39.593 38.000 0.067 0.000 1.388 167 I HN 0.599 nan 8.210 nan 0.000 0.480 168 S N 2.363 117.987 115.700 -0.127 0.000 2.607 168 S HA 0.734 5.204 4.470 0.000 0.000 0.273 168 S C -0.500 173.869 174.600 -0.384 0.000 1.148 168 S CA -0.781 57.299 58.200 -0.201 0.000 0.833 168 S CB 2.337 65.471 63.200 -0.110 0.000 1.130 168 S HN 0.783 nan 8.310 nan 0.000 0.470 169 T N -1.525 112.794 114.554 -0.393 0.000 2.812 169 T HA 0.537 4.887 4.350 0.000 0.000 0.294 169 T C 0.059 174.593 174.700 -0.276 0.000 1.159 169 T CA -0.755 61.058 62.100 -0.478 0.000 1.008 169 T CB 0.143 68.672 68.868 -0.565 0.000 1.289 169 T HN 0.478 nan 8.240 nan 0.000 0.514 170 Y N 0.659 120.903 120.300 -0.093 0.000 2.465 170 Y HA -0.083 4.467 4.550 0.000 0.000 0.289 170 Y C 2.861 178.747 175.900 -0.023 0.000 1.150 170 Y CA 1.254 59.328 58.100 -0.044 0.000 1.293 170 Y CB -0.111 38.333 38.460 -0.026 0.000 0.977 170 Y HN 0.796 nan 8.280 nan 0.000 0.556 171 S N -1.687 114.074 115.700 0.102 0.000 3.148 171 S HA 0.120 4.590 4.470 0.000 0.000 0.246 171 S C 0.260 174.904 174.600 0.073 0.000 1.041 171 S CA -0.504 57.752 58.200 0.094 0.000 0.813 171 S CB -0.076 63.194 63.200 0.118 0.000 0.813 171 S HN 0.142 nan 8.310 nan 0.000 0.546 172 E N 1.795 122.039 120.200 0.073 0.000 2.373 172 E HA 0.557 4.907 4.350 0.000 0.000 0.263 172 E C -0.392 176.212 176.600 0.007 0.000 1.073 172 E CA -0.217 56.249 56.400 0.109 0.000 0.894 172 E CB 0.516 30.387 29.700 0.285 0.000 1.008 172 E HN 0.229 nan 8.360 nan 0.000 0.420 173 K N 2.449 122.861 120.400 0.020 0.000 2.588 173 K HA 0.298 4.618 4.320 0.000 0.000 0.250 173 K C -1.891 174.693 176.600 -0.026 0.000 0.972 173 K CA -0.371 55.908 56.287 -0.012 0.000 0.821 173 K CB 0.745 33.244 32.500 -0.002 0.000 1.249 173 K HN 0.513 nan 8.250 nan 0.000 0.442 174 L N 3.414 124.621 121.223 -0.028 0.000 2.346 174 L HA 0.546 4.886 4.340 0.000 0.000 0.276 174 L C -0.325 176.546 176.870 0.001 0.000 1.006 174 L CA -1.344 53.459 54.840 -0.062 0.000 0.817 174 L CB 2.180 44.165 42.059 -0.123 0.000 1.272 174 L HN 0.195 nan 8.230 nan 0.000 0.421 175 V N 2.915 122.802 119.914 -0.045 0.000 2.328 175 V HA 0.247 4.367 4.120 0.000 0.000 0.278 175 V C -0.838 175.257 176.094 0.001 0.000 1.021 175 V CA -0.487 61.809 62.300 -0.006 0.000 0.838 175 V CB 1.186 32.945 31.823 -0.107 0.000 0.999 175 V HN 0.479 nan 8.190 nan 0.000 0.447 176 Y N 4.381 124.704 120.300 0.038 0.000 2.330 176 Y HA 0.714 5.264 4.550 0.001 0.000 0.336 176 Y C 0.111 176.103 175.900 0.152 0.000 1.036 176 Y CA -0.558 57.584 58.100 0.070 0.000 1.125 176 Y CB 1.529 40.073 38.460 0.139 0.000 1.194 176 Y HN 0.638 nan 8.280 nan 0.000 0.469 177 A N 7.178 129.737 122.820 -0.436 0.000 2.684 177 A HA 0.273 4.593 4.320 0.000 0.000 0.289 177 A C 0.031 177.518 177.584 -0.162 0.000 1.139 177 A CA -0.739 51.231 52.037 -0.112 0.000 0.793 177 A CB 0.788 19.831 19.000 0.073 0.000 1.334 177 A HN 0.945 nan 8.150 nan 0.000 0.408 178 K N 0.768 121.055 120.400 -0.188 0.000 2.044 178 K HA 0.077 4.398 4.320 0.000 0.000 0.204 178 K C 0.217 176.929 176.600 0.188 0.000 1.049 178 K CA 0.944 57.224 56.287 -0.011 0.000 0.945 178 K CB 0.097 32.693 32.500 0.159 0.000 0.724 178 K HN 0.574 nan 8.250 nan 0.000 0.440 179 R N 0.284 120.945 120.500 0.268 0.000 2.575 179 R HA 0.254 4.595 4.340 0.000 0.000 0.293 179 R C -1.170 175.366 176.300 0.393 0.000 0.983 179 R CA -0.577 55.674 56.100 0.251 0.000 0.887 179 R CB 1.385 31.772 30.300 0.144 0.000 1.184 179 R HN 0.293 nan 8.270 nan 0.000 0.445 180 W N 1.190 122.518 121.300 0.047 0.000 3.296 180 W HA 0.431 5.091 4.660 0.000 0.000 0.314 180 W C -1.497 175.032 176.519 0.016 0.000 1.238 180 W CA -0.795 56.572 57.345 0.038 0.000 1.193 180 W CB 0.959 30.439 29.460 0.034 0.000 1.383 180 W HN 0.380 nan 8.180 nan 0.000 0.545 181 N N 2.033 120.772 118.700 0.065 0.000 2.443 181 N HA 0.097 4.838 4.740 0.000 0.000 0.269 181 N C 1.181 176.689 175.510 -0.002 0.000 0.985 181 N CA -0.232 52.766 53.050 -0.088 0.000 0.921 181 N CB 0.695 39.147 38.487 -0.059 0.000 1.195 181 N HN 0.559 nan 8.380 nan 0.000 0.492 182 H N 1.483 120.460 119.070 -0.156 0.000 2.457 182 H HA 0.064 4.620 4.556 0.000 0.000 0.294 182 H C -0.322 175.007 175.328 0.002 0.000 1.064 182 H CA 0.579 56.634 56.048 0.012 0.000 1.330 182 H CB -0.063 29.666 29.762 -0.055 0.000 1.395 182 H HN 0.280 nan 8.280 nan 0.000 0.541 183 T N 1.089 115.112 114.554 -0.885 0.000 2.923 183 T HA 0.366 4.716 4.350 0.000 0.000 0.281 183 T C 0.449 174.975 174.700 -0.289 0.000 0.995 183 T CA -0.850 60.902 62.100 -0.579 0.000 0.985 183 T CB 2.594 71.086 68.868 -0.627 0.000 1.114 183 T HN 0.272 nan 8.240 nan 0.000 0.548 184 R N 0.660 121.025 120.500 -0.225 0.000 2.546 184 R HA 0.430 4.771 4.340 0.000 0.000 0.266 184 R C -0.709 175.353 176.300 -0.397 0.000 1.086 184 R CA -0.412 55.546 56.100 -0.238 0.000 1.160 184 R CB 0.527 30.704 30.300 -0.205 0.000 1.138 184 R HN 0.883 nan 8.270 nan 0.000 0.567 185 D N -0.909 119.169 120.400 -0.536 0.000 2.837 185 D HA 0.028 4.668 4.640 0.000 0.000 0.294 185 D C -0.040 175.630 176.300 -1.050 0.000 1.158 185 D CA -0.536 52.865 54.000 -0.999 0.000 1.073 185 D CB 0.024 40.616 40.800 -0.347 0.000 1.419 185 D HN 0.602 nan 8.370 nan 0.000 0.584 186 N N -1.182 117.055 118.700 -0.772 0.000 2.223 186 N HA -0.065 4.676 4.740 0.000 0.000 0.185 186 N C 1.448 176.918 175.510 -0.066 0.000 1.016 186 N CA 1.377 54.303 53.050 -0.207 0.000 0.863 186 N CB -0.014 38.613 38.487 0.232 0.000 0.983 186 N HN 0.541 nan 8.380 nan 0.000 0.429 187 I N -2.966 117.578 120.570 -0.043 0.000 4.240 187 I HA 0.315 4.485 4.170 0.000 0.000 0.331 187 I C -0.670 175.472 176.117 0.040 0.000 1.381 187 I CA -0.242 61.083 61.300 0.041 0.000 1.136 187 I CB 0.407 38.483 38.000 0.128 0.000 1.137 187 I HN -0.163 nan 8.210 nan 0.000 0.411 188 L N 1.064 122.274 121.223 -0.022 0.000 2.333 188 L HA 0.534 4.875 4.340 0.000 0.000 0.263 188 L C -0.710 176.131 176.870 -0.047 0.000 1.014 188 L CA -0.687 54.158 54.840 0.009 0.000 0.820 188 L CB 1.999 44.079 42.059 0.036 0.000 1.352 188 L HN 0.075 nan 8.230 nan 0.000 0.421 189 N N -0.229 118.460 118.700 -0.018 0.000 2.434 189 N HA 0.545 5.285 4.740 0.000 0.000 0.266 189 N C -0.217 175.260 175.510 -0.055 0.000 1.223 189 N CA -0.502 52.519 53.050 -0.048 0.000 0.972 189 N CB 0.984 39.449 38.487 -0.037 0.000 1.207 189 N HN 0.722 nan 8.380 nan 0.000 0.525 190 A N 0.467 123.247 122.820 -0.067 0.000 2.386 190 A HA 0.495 4.816 4.320 0.000 0.000 0.246 190 A C 0.195 177.770 177.584 -0.015 0.000 1.089 190 A CA -0.456 51.548 52.037 -0.054 0.000 0.790 190 A CB -0.217 18.745 19.000 -0.062 0.000 1.042 190 A HN 0.713 nan 8.150 nan 0.000 0.497 191 A N 0.808 123.659 122.820 0.050 0.000 2.540 191 A HA 0.369 4.689 4.320 0.000 0.000 0.239 191 A C 1.117 178.698 177.584 -0.005 0.000 1.061 191 A CA 0.424 52.502 52.037 0.068 0.000 0.758 191 A CB -0.227 18.909 19.000 0.226 0.000 0.991 191 A HN 1.069 nan 8.150 nan 0.000 0.502 192 S N 2.157 117.816 115.700 -0.068 0.000 2.803 192 S HA -0.004 4.466 4.470 0.000 0.000 0.226 192 S C 1.360 175.873 174.600 -0.145 0.000 0.962 192 S CA 0.322 58.453 58.200 -0.114 0.000 0.968 192 S CB -0.674 62.438 63.200 -0.147 0.000 0.786 192 S HN 0.631 nan 8.310 nan 0.000 0.527 193 I N 0.150 120.658 120.570 -0.103 0.000 2.163 193 I HA -0.074 4.096 4.170 0.000 0.000 0.240 193 I C 0.352 176.414 176.117 -0.092 0.000 1.081 193 I CA 0.994 62.220 61.300 -0.123 0.000 1.353 193 I CB 0.032 37.938 38.000 -0.156 0.000 1.054 193 I HN 0.234 nan 8.210 nan 0.000 0.407 194 L N 0.184 121.378 121.223 -0.048 0.000 2.330 194 L HA 0.278 4.618 4.340 0.000 0.000 0.271 194 L C -0.309 176.543 176.870 -0.030 0.000 1.013 194 L CA -0.316 54.507 54.840 -0.028 0.000 0.816 194 L CB 1.493 43.556 42.059 0.007 0.000 1.287 194 L HN 0.166 nan 8.230 nan 0.000 0.435 195 D N 0.535 120.917 120.400 -0.029 0.000 2.538 195 D HA 0.462 5.102 4.640 0.000 0.000 0.262 195 D C 0.345 176.636 176.300 -0.016 0.000 1.186 195 D CA -0.171 53.812 54.000 -0.029 0.000 1.090 195 D CB 0.349 41.127 40.800 -0.036 0.000 1.187 195 D HN 0.450 nan 8.370 nan 0.000 0.614 196 A N -1.124 121.686 122.820 -0.016 0.000 2.291 196 A HA 0.275 4.596 4.320 0.000 0.000 0.220 196 A C 1.070 178.651 177.584 -0.005 0.000 1.262 196 A CA 0.962 52.993 52.037 -0.010 0.000 0.867 196 A CB -1.195 17.798 19.000 -0.012 0.000 0.888 196 A HN 0.604 nan 8.150 nan 0.000 0.487 197 T N -6.976 107.575 114.554 -0.005 0.000 3.186 197 T HA 0.406 4.756 4.350 0.000 0.000 0.292 197 T C 1.225 175.926 174.700 0.002 0.000 0.915 197 T CA 0.959 63.058 62.100 -0.002 0.000 0.902 197 T CB -0.077 68.788 68.868 -0.005 0.000 1.192 197 T HN 1.636 nan 8.240 nan 0.000 0.563 198 G N 2.896 111.698 108.800 0.003 0.000 2.148 198 G HA2 -0.277 3.684 3.960 0.000 0.000 0.254 198 G HA3 -0.277 3.684 3.960 0.000 0.000 0.254 198 G C -0.117 174.786 174.900 0.004 0.000 0.981 198 G CA 0.364 45.470 45.100 0.009 0.000 0.670 198 G HN 1.025 nan 8.290 nan 0.000 0.528 199 K N 0.913 121.309 120.400 -0.005 0.000 2.276 199 K HA 0.564 4.884 4.320 0.000 0.000 0.285 199 K C -2.372 174.215 176.600 -0.021 0.000 1.062 199 K CA -1.948 54.333 56.287 -0.010 0.000 0.918 199 K CB 2.025 34.517 32.500 -0.012 0.000 1.055 199 K HN 0.123 nan 8.250 nan 0.000 0.477 200 P HA -0.110 nan 4.420 nan 0.000 0.266 200 P C 0.154 177.420 177.300 -0.058 0.000 1.195 200 P CA -0.270 62.810 63.100 -0.032 0.000 0.768 200 P CB 0.663 32.355 31.700 -0.012 0.000 0.838 201 L N 2.628 123.793 121.223 -0.098 0.000 2.573 201 L HA -0.137 4.203 4.340 0.000 0.000 0.290 201 L C 1.923 178.728 176.870 -0.109 0.000 1.247 201 L CA 0.304 55.059 54.840 -0.142 0.000 0.876 201 L CB 0.435 42.336 42.059 -0.263 0.000 1.123 201 L HN 0.589 nan 8.230 nan 0.000 0.505 202 S N 1.858 117.503 115.700 -0.092 0.000 2.427 202 S HA -0.204 4.267 4.470 0.000 0.000 0.231 202 S C 1.002 175.571 174.600 -0.052 0.000 1.045 202 S CA 1.323 59.489 58.200 -0.056 0.000 1.154 202 S CB -1.337 61.839 63.200 -0.041 0.000 1.093 202 S HN 0.907 nan 8.310 nan 0.000 0.422 203 T N -0.320 114.199 114.554 -0.059 0.000 2.667 203 T HA 0.468 4.819 4.350 0.000 0.000 0.305 203 T C 1.079 175.745 174.700 -0.056 0.000 1.022 203 T CA 0.133 62.214 62.100 -0.032 0.000 0.995 203 T CB -0.016 68.858 68.868 0.010 0.000 1.026 203 T HN 0.892 nan 8.240 nan 0.000 0.527 204 L N -3.111 118.098 121.223 -0.024 0.000 5.060 204 L HA -0.231 4.110 4.340 0.000 0.000 0.408 204 L C 1.828 178.681 176.870 -0.029 0.000 0.917 204 L CA 0.922 55.745 54.840 -0.029 0.000 1.627 204 L CB -1.721 40.298 42.059 -0.066 0.000 1.732 204 L HN 0.644 nan 8.230 nan 0.000 0.611 205 M N 0.645 120.231 119.600 -0.024 0.000 2.065 205 M HA -0.072 4.408 4.480 0.000 0.000 0.259 205 M C 1.157 177.452 176.300 -0.008 0.000 1.071 205 M CA 2.219 57.511 55.300 -0.014 0.000 1.109 205 M CB -0.079 32.514 32.600 -0.011 0.000 1.313 205 M HN 0.142 nan 8.290 nan 0.000 0.408 206 R N -0.157 120.341 120.500 -0.003 0.000 2.790 206 R HA 0.356 4.697 4.340 0.000 0.000 0.274 206 R C -2.465 173.835 176.300 0.000 0.000 1.334 206 R CA -1.581 54.520 56.100 0.001 0.000 1.543 206 R CB 0.184 30.490 30.300 0.010 0.000 1.154 206 R HN 0.172 nan 8.270 nan 0.000 0.601 207 P HA 0.142 nan 4.420 nan 0.000 0.279 207 P C 0.091 177.387 177.300 -0.007 0.000 1.239 207 P CA -0.182 62.903 63.100 -0.025 0.000 0.789 207 P CB 1.561 33.219 31.700 -0.069 0.000 0.933 208 S N 1.006 116.716 115.700 0.018 0.000 2.469 208 S HA 0.190 4.660 4.470 0.000 0.000 0.238 208 S C 0.720 175.354 174.600 0.056 0.000 0.998 208 S CA 1.109 59.355 58.200 0.076 0.000 0.957 208 S CB -0.395 62.900 63.200 0.159 0.000 0.764 208 S HN 0.770 nan 8.310 nan 0.000 0.514 209 A N 0.121 122.922 122.820 -0.031 0.000 2.574 209 A HA 0.532 4.852 4.320 0.000 0.000 0.298 209 A C -1.581 175.886 177.584 -0.194 0.000 0.987 209 A CA -0.835 51.143 52.037 -0.098 0.000 0.678 209 A CB 0.373 19.312 19.000 -0.101 0.000 1.296 209 A HN 0.169 nan 8.150 nan 0.000 0.420 210 I N 1.982 122.393 120.570 -0.264 0.000 2.354 210 I HA 0.410 4.580 4.170 0.000 0.000 0.292 210 I C -0.607 175.271 176.117 -0.399 0.000 0.989 210 I CA -0.445 60.613 61.300 -0.403 0.000 1.188 210 I CB 1.426 39.045 38.000 -0.634 0.000 1.342 210 I HN 0.491 nan 8.210 nan 0.000 0.457 211 I N 6.434 126.787 120.570 -0.363 0.000 2.321 211 I HA 0.449 4.619 4.170 0.000 0.000 0.291 211 I C 0.049 175.968 176.117 -0.331 0.000 0.998 211 I CA 0.204 61.318 61.300 -0.309 0.000 1.227 211 I CB 1.417 39.289 38.000 -0.213 0.000 1.368 211 I HN 0.642 nan 8.210 nan 0.000 0.466 212 T N 2.396 116.817 114.554 -0.222 0.000 2.630 212 T HA 0.437 4.787 4.350 0.000 0.000 0.300 212 T C -0.820 173.896 174.700 0.026 0.000 1.261 212 T CA -0.596 61.437 62.100 -0.113 0.000 1.060 212 T CB 2.150 71.015 68.868 -0.006 0.000 1.670 212 T HN 0.545 nan 8.240 nan 0.000 0.473 213 T N 0.185 114.820 114.554 0.134 0.000 2.840 213 T HA 0.660 5.010 4.350 0.000 0.000 0.317 213 T C -2.032 172.762 174.700 0.156 0.000 1.401 213 T CA -0.546 61.627 62.100 0.122 0.000 1.028 213 T CB 0.964 69.877 68.868 0.075 0.000 1.317 213 T HN 0.459 nan 8.240 nan 0.000 0.495 214 L N 4.096 125.397 121.223 0.130 0.000 2.574 214 L HA 0.408 4.748 4.340 0.000 0.000 0.258 214 L C 0.275 177.211 176.870 0.110 0.000 1.520 214 L CA -0.384 54.557 54.840 0.167 0.000 0.775 214 L CB 0.854 43.171 42.059 0.431 0.000 1.028 214 L HN 0.751 nan 8.230 nan 0.000 0.516 215 D N -0.796 119.524 120.400 -0.133 0.000 2.500 215 D HA 0.123 4.763 4.640 0.000 0.000 0.217 215 D C 0.494 176.705 176.300 -0.149 0.000 1.159 215 D CA -0.250 53.730 54.000 -0.034 0.000 0.828 215 D CB 0.952 41.755 40.800 0.005 0.000 1.039 215 D HN 0.216 nan 8.370 nan 0.000 0.512 216 R N -0.185 119.987 120.500 -0.548 0.000 2.584 216 R HA 0.559 4.899 4.340 0.000 0.000 0.276 216 R C -1.622 174.156 176.300 -0.871 0.000 1.046 216 R CA -0.544 55.295 56.100 -0.434 0.000 0.906 216 R CB 1.741 31.886 30.300 -0.258 0.000 1.215 216 R HN -0.135 nan 8.270 nan 0.000 0.449 217 F N -0.535 119.382 119.950 -0.054 0.000 2.631 217 F HA 0.541 5.069 4.527 0.000 0.000 0.308 217 F C 0.815 176.575 175.800 -0.067 0.000 1.097 217 F CA -0.897 57.052 58.000 -0.086 0.000 0.952 217 F CB 1.805 40.753 39.000 -0.087 0.000 1.307 217 F HN 0.575 nan 8.300 nan 0.000 0.450 218 G N -0.066 108.805 108.800 0.118 0.000 2.580 218 G HA2 0.406 4.366 3.960 0.000 0.000 0.278 218 G HA3 0.406 4.366 3.960 0.000 0.000 0.278 218 G C -0.317 174.629 174.900 0.077 0.000 1.212 218 G CA -0.487 44.655 45.100 0.070 0.000 0.939 218 G HN 0.652 nan 8.290 nan 0.000 0.513 219 S N -1.499 114.235 115.700 0.056 0.000 2.576 219 S HA 0.136 4.606 4.470 0.000 0.000 0.272 219 S C 1.784 176.409 174.600 0.042 0.000 1.352 219 S CA 0.206 58.431 58.200 0.041 0.000 1.021 219 S CB 0.571 63.790 63.200 0.032 0.000 0.887 219 S HN 0.849 nan 8.310 nan 0.000 0.542 220 S N 2.270 117.982 115.700 0.019 0.000 2.603 220 S HA 0.108 4.578 4.470 0.000 0.000 0.220 220 S C 0.480 175.098 174.600 0.029 0.000 0.967 220 S CA 0.012 58.219 58.200 0.011 0.000 0.920 220 S CB -0.232 62.957 63.200 -0.019 0.000 0.773 220 S HN 0.753 nan 8.310 nan 0.000 0.529 221 Q N 2.016 121.834 119.800 0.031 0.000 2.299 221 Q HA 0.367 4.707 4.340 0.000 0.000 0.246 221 Q C -2.609 173.418 176.000 0.046 0.000 0.935 221 Q CA -2.240 53.580 55.803 0.028 0.000 0.887 221 Q CB 0.260 29.004 28.738 0.011 0.000 1.223 221 Q HN 0.162 nan 8.270 nan 0.000 0.439 222 P HA -0.103 nan 4.420 nan 0.000 0.270 222 P C -0.203 177.141 177.300 0.073 0.000 1.223 222 P CA 0.031 63.174 63.100 0.072 0.000 0.785 222 P CB 0.400 32.136 31.700 0.059 0.000 0.923 223 F N 3.673 123.618 119.950 -0.007 0.000 2.095 223 F HA -0.261 4.266 4.527 0.001 0.000 0.298 223 F C 2.123 177.933 175.800 0.017 0.000 1.104 223 F CA 1.858 59.857 58.000 -0.003 0.000 1.232 223 F CB -0.401 38.587 39.000 -0.020 0.000 0.987 223 F HN 0.250 nan 8.300 nan 0.000 0.475 224 K N 0.177 120.570 120.400 -0.011 0.000 2.113 224 K HA -0.290 4.030 4.320 0.000 0.000 0.208 224 K C 2.055 178.548 176.600 -0.178 0.000 1.047 224 K CA 1.921 58.150 56.287 -0.097 0.000 0.928 224 K CB -0.513 32.024 32.500 0.061 0.000 0.716 224 K HN 0.222 nan 8.250 nan 0.000 0.446 225 K N 1.366 121.696 120.400 -0.117 0.000 2.031 225 K HA -0.011 4.309 4.320 0.000 0.000 0.205 225 K C 2.193 178.721 176.600 -0.121 0.000 1.049 225 K CA 1.222 57.458 56.287 -0.086 0.000 0.939 225 K CB 0.017 32.494 32.500 -0.037 0.000 0.717 225 K HN 0.221 nan 8.250 nan 0.000 0.438 226 R N -0.271 120.124 120.500 -0.175 0.000 2.120 226 R HA -0.071 4.269 4.340 0.000 0.000 0.234 226 R C 2.497 178.680 176.300 -0.196 0.000 1.123 226 R CA 1.372 57.379 56.100 -0.156 0.000 0.975 226 R CB -0.630 29.576 30.300 -0.155 0.000 0.866 226 R HN 0.161 nan 8.270 nan 0.000 0.446 227 S N 1.075 116.514 115.700 -0.435 0.000 2.356 227 S HA -0.133 4.337 4.470 0.000 0.000 0.223 227 S C 1.797 176.360 174.600 -0.062 0.000 1.032 227 S CA 1.314 59.314 58.200 -0.333 0.000 1.005 227 S CB 0.067 62.917 63.200 -0.583 0.000 0.867 227 S HN 0.257 nan 8.310 nan 0.000 0.449 228 K N 0.500 120.849 120.400 -0.085 0.000 2.026 228 K HA -0.005 4.315 4.320 0.000 0.000 0.208 228 K C 2.037 178.631 176.600 -0.009 0.000 1.048 228 K CA 1.649 57.916 56.287 -0.035 0.000 0.929 228 K CB -0.364 32.113 32.500 -0.038 0.000 0.713 228 K HN 0.422 nan 8.250 nan 0.000 0.439 229 I N 0.405 120.976 120.570 0.001 0.000 2.264 229 I HA -0.287 3.884 4.170 0.000 0.000 0.248 229 I C 2.270 178.432 176.117 0.076 0.000 1.111 229 I CA 1.108 62.425 61.300 0.028 0.000 1.382 229 I CB -0.254 37.766 38.000 0.032 0.000 1.060 229 I HN 0.099 nan 8.210 nan 0.000 0.418 230 F N 2.131 122.055 119.950 -0.045 0.000 2.146 230 F HA -0.157 4.371 4.527 0.000 0.000 0.298 230 F C 2.352 178.146 175.800 -0.011 0.000 1.096 230 F CA 1.557 59.547 58.000 -0.018 0.000 1.275 230 F CB -0.343 38.651 39.000 -0.011 0.000 1.008 230 F HN -0.150 nan 8.300 nan 0.000 0.480 231 K N 0.031 120.344 120.400 -0.145 0.000 2.147 231 K HA -0.168 4.152 4.320 0.000 0.000 0.205 231 K C 1.755 178.242 176.600 -0.188 0.000 1.049 231 K CA 1.555 57.709 56.287 -0.221 0.000 0.936 231 K CB -0.329 32.127 32.500 -0.073 0.000 0.722 231 K HN 0.303 nan 8.250 nan 0.000 0.446 232 D N 0.341 120.673 120.400 -0.114 0.000 2.097 232 D HA -0.100 4.540 4.640 0.000 0.000 0.197 232 D C 1.847 178.084 176.300 -0.104 0.000 0.984 232 D CA 1.312 55.261 54.000 -0.084 0.000 0.826 232 D CB -0.369 40.404 40.800 -0.044 0.000 0.973 232 D HN 0.102 nan 8.370 nan 0.000 0.460 233 T N 1.467 115.954 114.554 -0.111 0.000 2.822 233 T HA -0.099 4.251 4.350 0.000 0.000 0.270 233 T C 2.100 176.702 174.700 -0.163 0.000 1.064 233 T CA 0.527 62.567 62.100 -0.101 0.000 1.131 233 T CB -0.113 68.727 68.868 -0.047 0.000 0.858 233 T HN 0.142 nan 8.240 nan 0.000 0.483 234 L N 0.043 121.102 121.223 -0.274 0.000 2.131 234 L HA 0.006 4.347 4.340 0.000 0.000 0.206 234 L C 2.657 179.430 176.870 -0.162 0.000 1.087 234 L CA 1.109 55.785 54.840 -0.272 0.000 0.767 234 L CB -0.334 41.486 42.059 -0.400 0.000 0.917 234 L HN 0.205 nan 8.230 nan 0.000 0.441 235 K N 0.525 120.845 120.400 -0.134 0.000 2.026 235 K HA -0.181 4.139 4.320 0.000 0.000 0.208 235 K C 2.079 178.638 176.600 -0.068 0.000 1.048 235 K CA 1.340 57.575 56.287 -0.086 0.000 0.929 235 K CB -0.085 32.374 32.500 -0.068 0.000 0.713 235 K HN 0.278 nan 8.250 nan 0.000 0.439 236 K N 0.088 120.448 120.400 -0.066 0.000 2.097 236 K HA -0.082 4.238 4.320 0.000 0.000 0.205 236 K C 2.265 178.833 176.600 -0.052 0.000 1.050 236 K CA 1.205 57.462 56.287 -0.050 0.000 0.938 236 K CB -0.210 32.265 32.500 -0.041 0.000 0.718 236 K HN 0.252 nan 8.250 nan 0.000 0.442 237 G N 1.199 109.959 108.800 -0.068 0.000 2.408 237 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 237 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 237 G C 1.331 176.194 174.900 -0.061 0.000 1.150 237 G CA 0.451 45.511 45.100 -0.066 0.000 0.776 237 G HN 0.120 nan 8.290 nan 0.000 0.542 238 L N 1.221 122.406 121.223 -0.065 0.000 2.592 238 L HA 0.192 4.532 4.340 0.000 0.000 0.227 238 L C 1.012 177.860 176.870 -0.037 0.000 1.127 238 L CA -0.432 54.377 54.840 -0.051 0.000 0.884 238 L CB 0.088 42.114 42.059 -0.055 0.000 1.065 238 L HN 0.003 nan 8.230 nan 0.000 0.457 239 S N -0.331 115.346 115.700 -0.038 0.000 2.563 239 S HA 0.169 4.639 4.470 0.000 0.000 0.284 239 S C 0.926 175.510 174.600 -0.026 0.000 1.331 239 S CA 0.093 58.275 58.200 -0.030 0.000 1.047 239 S CB 0.941 64.123 63.200 -0.030 0.000 0.859 239 S HN 0.473 nan 8.310 nan 0.000 0.514 240 S N 1.519 117.207 115.700 -0.021 0.000 4.059 240 S HA -0.262 4.208 4.470 0.000 0.000 0.624 240 S C 0.755 175.346 174.600 -0.016 0.000 2.019 240 S CA 0.933 59.122 58.200 -0.018 0.000 4.197 240 S CB -1.127 62.061 63.200 -0.021 0.000 0.215 240 S HN 0.942 nan 8.310 nan 0.000 0.609 241 D N 3.053 123.443 120.400 -0.017 0.000 2.336 241 D HA 0.277 4.917 4.640 0.000 0.000 0.228 241 D C 0.876 177.166 176.300 -0.017 0.000 1.120 241 D CA 0.795 54.787 54.000 -0.014 0.000 0.839 241 D CB -0.882 39.910 40.800 -0.013 0.000 0.932 241 D HN 0.814 nan 8.370 nan 0.000 0.509 242 G N 0.711 109.497 108.800 -0.023 0.000 2.164 242 G HA2 0.003 3.963 3.960 0.000 0.000 0.259 242 G HA3 0.003 3.963 3.960 0.000 0.000 0.259 242 G C -0.007 174.874 174.900 -0.032 0.000 0.894 242 G CA 0.326 45.407 45.100 -0.031 0.000 0.961 242 G HN 0.220 nan 8.290 nan 0.000 0.369 243 S N 1.336 117.015 115.700 -0.035 0.000 2.473 243 S HA 0.612 5.083 4.470 0.000 0.000 0.307 243 S C -0.252 174.317 174.600 -0.052 0.000 1.094 243 S CA -0.705 57.473 58.200 -0.037 0.000 1.070 243 S CB 1.487 64.672 63.200 -0.024 0.000 1.019 243 S HN 0.550 nan 8.310 nan 0.000 0.480 244 V N 5.959 125.830 119.914 -0.071 0.000 2.495 244 V HA 0.584 4.705 4.120 0.000 0.000 0.298 244 V C -0.777 175.254 176.094 -0.104 0.000 1.031 244 V CA -0.812 61.435 62.300 -0.089 0.000 0.871 244 V CB 1.700 33.451 31.823 -0.119 0.000 0.988 244 V HN 0.745 nan 8.190 nan 0.000 0.432 245 I N 5.843 126.363 120.570 -0.084 0.000 2.389 245 I HA 0.501 4.671 4.170 0.000 0.000 0.288 245 I C -0.305 175.770 176.117 -0.070 0.000 0.999 245 I CA -0.548 60.704 61.300 -0.081 0.000 1.129 245 I CB 1.560 39.529 38.000 -0.052 0.000 1.288 245 I HN 0.464 nan 8.210 nan 0.000 0.444 246 I N 7.773 128.281 120.570 -0.104 0.000 2.437 246 I HA 0.294 4.465 4.170 0.000 0.000 0.279 246 I C -2.447 173.739 176.117 0.115 0.000 1.028 246 I CA -1.787 59.501 61.300 -0.020 0.000 1.142 246 I CB 1.750 39.660 38.000 -0.150 0.000 1.266 246 I HN 0.155 nan 8.210 nan 0.000 0.461 247 P HA 0.141 nan 4.420 nan 0.000 0.267 247 P C -0.619 176.861 177.300 0.299 0.000 1.205 247 P CA 0.087 63.284 63.100 0.163 0.000 0.765 247 P CB 1.259 32.988 31.700 0.048 0.000 0.828 248 V N 2.744 122.828 119.914 0.283 0.000 3.178 248 V HA 0.358 4.478 4.120 0.000 0.000 0.302 248 V C -1.488 174.722 176.094 0.193 0.000 1.262 248 V CA -0.774 61.703 62.300 0.296 0.000 1.030 248 V CB 2.652 34.736 31.823 0.434 0.000 1.074 248 V HN 0.352 nan 8.190 nan 0.000 0.438 249 D N 4.801 125.300 120.400 0.165 0.000 2.313 249 D HA 0.251 4.891 4.640 0.000 0.000 0.239 249 D C 0.977 177.331 176.300 0.090 0.000 1.142 249 D CA -0.364 53.698 54.000 0.102 0.000 0.847 249 D CB 1.513 42.361 40.800 0.081 0.000 1.082 249 D HN 0.419 nan 8.370 nan 0.000 0.480 250 M N 2.241 121.846 119.600 0.009 0.000 2.358 250 M HA -0.125 4.356 4.480 0.000 0.000 0.264 250 M C 1.653 177.971 176.300 0.030 0.000 1.064 250 M CA 0.878 56.145 55.300 -0.057 0.000 1.093 250 M CB -1.028 31.463 32.600 -0.182 0.000 1.401 250 M HN 0.427 nan 8.290 nan 0.000 0.440 251 S N -1.607 114.105 115.700 0.021 0.000 2.517 251 S HA 0.271 4.742 4.470 0.000 0.000 0.214 251 S C 1.531 176.154 174.600 0.039 0.000 0.991 251 S CA 0.133 58.339 58.200 0.010 0.000 0.906 251 S CB -0.119 63.070 63.200 -0.020 0.000 0.789 251 S HN 0.426 nan 8.310 nan 0.000 0.513 252 G N 2.313 111.153 108.800 0.066 0.000 2.992 252 G HA2 0.205 4.165 3.960 0.000 0.000 0.195 252 G HA3 0.205 4.165 3.960 0.000 0.000 0.195 252 G C 1.021 175.972 174.900 0.084 0.000 2.032 252 G CA -0.306 44.834 45.100 0.067 0.000 0.831 252 G HN 0.174 nan 8.290 nan 0.000 0.647 253 K N 0.061 120.520 120.400 0.097 0.000 2.209 253 K HA -0.001 4.319 4.320 0.000 0.000 0.204 253 K C 2.033 178.710 176.600 0.127 0.000 1.048 253 K CA 0.412 56.759 56.287 0.100 0.000 0.940 253 K CB -0.456 32.103 32.500 0.099 0.000 0.729 253 K HN 0.384 nan 8.250 nan 0.000 0.451 254 F N 2.000 121.950 119.950 0.001 0.000 2.027 254 F HA -0.296 4.231 4.527 0.000 0.000 0.297 254 F C 2.030 177.758 175.800 -0.119 0.000 1.129 254 F CA 1.539 59.472 58.000 -0.112 0.000 1.195 254 F CB -0.297 38.603 39.000 -0.165 0.000 0.960 254 F HN -0.110 nan 8.300 nan 0.000 0.485 255 L N 0.014 121.061 121.223 -0.293 0.000 2.127 255 L HA -0.244 4.097 4.340 0.000 0.000 0.211 255 L C 2.144 178.986 176.870 -0.048 0.000 1.089 255 L CA 1.528 56.194 54.840 -0.290 0.000 0.757 255 L CB -0.817 41.183 42.059 -0.098 0.000 0.899 255 L HN 0.299 nan 8.230 nan 0.000 0.434 256 D N 0.346 120.745 120.400 -0.002 0.000 2.077 256 D HA -0.145 4.495 4.640 0.000 0.000 0.196 256 D C 2.308 178.666 176.300 0.096 0.000 0.986 256 D CA 1.311 55.354 54.000 0.072 0.000 0.829 256 D CB -0.042 40.799 40.800 0.067 0.000 0.983 256 D HN 0.170 nan 8.370 nan 0.000 0.453 257 L N -0.359 120.897 121.223 0.055 0.000 2.083 257 L HA -0.120 4.221 4.340 0.000 0.000 0.209 257 L C 2.523 179.574 176.870 0.302 0.000 1.083 257 L CA 0.793 55.736 54.840 0.171 0.000 0.752 257 L CB -0.595 41.630 42.059 0.276 0.000 0.899 257 L HN 0.060 nan 8.230 nan 0.000 0.433 258 F N 1.023 120.823 119.950 -0.251 0.000 2.095 258 F HA -0.289 4.238 4.527 0.001 0.000 0.298 258 F C 2.572 178.358 175.800 -0.023 0.000 1.104 258 F CA 2.186 59.987 58.000 -0.331 0.000 1.232 258 F CB -0.338 38.132 39.000 -0.883 0.000 0.987 258 F HN -0.093 nan 8.300 nan 0.000 0.475 259 T N 0.022 114.749 114.554 0.288 0.000 2.803 259 T HA -0.232 4.119 4.350 0.000 0.000 0.269 259 T C 1.820 176.686 174.700 0.277 0.000 1.052 259 T CA 1.780 64.026 62.100 0.242 0.000 1.136 259 T CB -0.233 68.739 68.868 0.173 0.000 0.864 259 T HN 0.448 nan 8.240 nan 0.000 0.467 260 Q N 0.123 120.100 119.800 0.296 0.000 2.187 260 Q HA -0.007 4.333 4.340 0.000 0.000 0.199 260 Q C 2.627 178.805 176.000 0.296 0.000 0.957 260 Q CA 1.159 57.169 55.803 0.346 0.000 0.857 260 Q CB -0.130 28.881 28.738 0.454 0.000 0.929 260 Q HN 0.574 nan 8.270 nan 0.000 0.453 261 V N -2.349 117.725 119.914 0.267 0.000 3.041 261 V HA -0.149 3.971 4.120 0.000 0.000 0.260 261 V C 1.852 177.972 176.094 0.043 0.000 1.105 261 V CA 1.602 63.972 62.300 0.118 0.000 1.125 261 V CB -0.553 31.340 31.823 0.118 0.000 0.730 261 V HN 0.386 nan 8.190 nan 0.000 0.479 262 H N 0.374 119.377 119.070 -0.111 0.000 2.436 262 H HA -0.045 4.511 4.556 0.000 0.000 0.294 262 H C 2.035 177.466 175.328 0.172 0.000 1.048 262 H CA 1.272 57.226 56.048 -0.157 0.000 1.353 262 H CB 0.394 29.980 29.762 -0.294 0.000 1.414 262 H HN 0.558 nan 8.280 nan 0.000 0.536 263 E N 0.532 120.891 120.200 0.265 0.000 2.511 263 E HA -0.022 4.329 4.350 0.000 0.000 0.196 263 E C 1.615 178.274 176.600 0.099 0.000 1.066 263 E CA 0.022 56.536 56.400 0.190 0.000 0.871 263 E CB -0.030 29.790 29.700 0.199 0.000 0.863 263 E HN 0.586 nan 8.360 nan 0.000 0.520 264 L N -1.240 120.040 121.223 0.094 0.000 2.624 264 L HA 0.236 4.577 4.340 0.000 0.000 0.222 264 L C 1.545 178.452 176.870 0.062 0.000 1.046 264 L CA 0.090 54.959 54.840 0.048 0.000 0.872 264 L CB 0.098 42.159 42.059 0.003 0.000 1.190 264 L HN 0.154 nan 8.230 nan 0.000 0.487 265 L N -0.543 120.724 121.223 0.072 0.000 2.007 265 L HA -0.100 4.241 4.340 0.000 0.000 0.205 265 L C 0.937 177.984 176.870 0.294 0.000 1.073 265 L CA 1.253 56.150 54.840 0.094 0.000 0.744 265 L CB -0.322 41.707 42.059 -0.050 0.000 0.898 265 L HN 0.099 nan 8.230 nan 0.000 0.435 266 F N 0.682 120.713 119.950 0.135 0.000 2.705 266 F HA 0.076 4.603 4.527 0.000 0.000 0.355 266 F C 0.833 176.647 175.800 0.024 0.000 1.172 266 F CA 0.039 58.103 58.000 0.107 0.000 1.332 266 F CB 0.013 39.126 39.000 0.188 0.000 1.621 266 F HN 0.269 nan 8.300 nan 0.000 0.605 267 E N 0.594 120.907 120.200 0.188 0.000 3.601 267 E HA 0.139 4.489 4.350 0.000 0.000 0.142 267 E C -1.101 175.531 176.600 0.054 0.000 0.966 267 E CA 0.033 56.474 56.400 0.070 0.000 1.527 267 E CB 0.418 30.137 29.700 0.031 0.000 1.089 267 E HN 0.331 nan 8.360 nan 0.000 0.383 277 V N 4.389 124.333 119.914 0.051 0.000 2.434 277 V HA 0.098 4.218 4.120 0.000 0.000 0.281 277 V C -1.643 174.469 176.094 0.029 0.000 1.005 277 V CA -0.193 62.129 62.300 0.036 0.000 1.089 277 V CB -0.230 31.600 31.823 0.011 0.000 0.978 277 V HN 0.458 nan 8.190 nan 0.000 0.474 278 P HA 0.228 nan 4.420 nan 0.000 0.274 278 P C -0.791 176.496 177.300 -0.021 0.000 1.246 278 P CA -0.245 62.867 63.100 0.021 0.000 0.795 278 P CB 1.452 33.179 31.700 0.045 0.000 1.006 279 V N 2.932 122.838 119.914 -0.014 0.000 2.304 279 V HA 0.228 4.348 4.120 0.000 0.000 0.278 279 V C 0.484 176.613 176.094 0.059 0.000 1.018 279 V CA -0.531 61.791 62.300 0.036 0.000 0.814 279 V CB 0.606 32.456 31.823 0.045 0.000 1.021 279 V HN 0.351 nan 8.190 nan 0.000 0.440 280 L N 5.799 127.023 121.223 0.002 0.000 2.326 280 L HA 0.590 4.930 4.340 0.000 0.000 0.278 280 L C -0.379 176.537 176.870 0.077 0.000 1.092 280 L CA -0.271 54.533 54.840 -0.060 0.000 0.810 280 L CB 1.193 43.140 42.059 -0.187 0.000 1.153 280 L HN 0.443 nan 8.230 nan 0.000 0.439 281 I N 4.417 124.988 120.570 0.002 0.000 2.439 281 I HA 0.284 4.454 4.170 0.000 0.000 0.283 281 I C -0.926 175.108 176.117 -0.139 0.000 1.023 281 I CA -0.413 60.871 61.300 -0.027 0.000 1.100 281 I CB 1.851 39.798 38.000 -0.087 0.000 1.238 281 I HN 0.388 nan 8.210 nan 0.000 0.445 282 L N 6.095 127.241 121.223 -0.127 0.000 2.277 282 L HA 0.538 4.879 4.340 0.000 0.000 0.284 282 L C 0.005 176.754 176.870 -0.201 0.000 1.028 282 L CA 0.072 54.809 54.840 -0.171 0.000 0.835 282 L CB 1.364 43.342 42.059 -0.136 0.000 1.215 282 L HN 0.512 nan 8.230 nan 0.000 0.425 283 S N 0.841 116.398 115.700 -0.238 0.000 2.533 283 S HA 0.413 4.883 4.470 0.000 0.000 0.271 283 S C 0.443 174.958 174.600 -0.142 0.000 1.143 283 S CA -0.502 57.584 58.200 -0.191 0.000 0.891 283 S CB 0.691 63.751 63.200 -0.233 0.000 1.105 283 S HN 0.485 nan 8.310 nan 0.000 0.468 284 Y N 2.383 122.680 120.300 -0.005 0.000 2.403 284 Y HA 0.007 4.557 4.550 0.000 0.000 0.291 284 Y C 2.387 178.339 175.900 0.086 0.000 1.143 284 Y CA 1.416 59.582 58.100 0.110 0.000 1.257 284 Y CB -0.004 38.515 38.460 0.098 0.000 0.984 284 Y HN 0.787 nan 8.280 nan 0.000 0.550 285 A N -0.455 122.429 122.820 0.106 0.000 2.251 285 A HA 0.096 4.416 4.320 0.000 0.000 0.209 285 A C 1.316 178.846 177.584 -0.090 0.000 1.187 285 A CA 0.089 52.129 52.037 0.004 0.000 0.823 285 A CB -0.218 18.750 19.000 -0.054 0.000 0.846 285 A HN 0.372 nan 8.150 nan 0.000 0.486 286 R N -2.271 118.154 120.500 -0.126 0.000 3.869 286 R HA -0.275 4.066 4.340 0.000 0.000 0.424 286 R C 1.485 177.547 176.300 -0.397 0.000 0.241 286 R CA 1.571 57.519 56.100 -0.254 0.000 1.351 286 R CB -1.790 28.378 30.300 -0.220 0.000 0.979 286 R HN 0.625 nan 8.270 nan 0.000 0.572 287 G N 0.811 109.277 108.800 -0.555 0.000 2.712 287 G HA2 -0.107 3.854 3.960 0.000 0.000 0.212 287 G HA3 -0.107 3.854 3.960 0.000 0.000 0.212 287 G C 1.292 175.934 174.900 -0.429 0.000 1.142 287 G CA 0.497 45.101 45.100 -0.827 0.000 0.789 287 G HN 0.311 nan 8.290 nan 0.000 0.535 288 R N 0.260 120.564 120.500 -0.326 0.000 2.154 288 R HA -0.118 4.222 4.340 0.000 0.000 0.248 288 R C 2.457 178.576 176.300 -0.302 0.000 1.155 288 R CA 1.744 57.627 56.100 -0.363 0.000 0.979 288 R CB -0.889 29.199 30.300 -0.354 0.000 0.869 288 R HN 0.265 nan 8.270 nan 0.000 0.452 289 T N 1.586 116.020 114.554 -0.199 0.000 2.833 289 T HA -0.051 4.299 4.350 0.000 0.000 0.269 289 T C 1.945 176.550 174.700 -0.158 0.000 1.054 289 T CA 0.889 62.926 62.100 -0.105 0.000 1.135 289 T CB -0.041 68.756 68.868 -0.118 0.000 0.869 289 T HN 0.168 nan 8.240 nan 0.000 0.466 290 L N 0.444 121.555 121.223 -0.186 0.000 2.095 290 L HA -0.057 4.283 4.340 0.000 0.000 0.204 290 L C 2.911 179.673 176.870 -0.180 0.000 1.080 290 L CA 1.009 55.702 54.840 -0.245 0.000 0.759 290 L CB -0.926 41.073 42.059 -0.101 0.000 0.914 290 L HN 0.247 nan 8.230 nan 0.000 0.439 291 T N -0.937 113.559 114.554 -0.096 0.000 2.595 291 T HA -0.253 4.098 4.350 0.000 0.000 0.264 291 T C 1.757 176.396 174.700 -0.101 0.000 1.058 291 T CA 1.612 63.651 62.100 -0.101 0.000 1.166 291 T CB -0.566 68.192 68.868 -0.183 0.000 0.863 291 T HN 0.248 nan 8.240 nan 0.000 0.415 292 Y N 1.261 121.476 120.300 -0.143 0.000 2.139 292 Y HA -0.253 4.297 4.550 0.000 0.000 0.282 292 Y C 2.882 178.653 175.900 -0.215 0.000 1.179 292 Y CA 0.609 58.608 58.100 -0.169 0.000 1.161 292 Y CB -0.378 37.966 38.460 -0.193 0.000 0.970 292 Y HN 0.241 nan 8.280 nan 0.000 0.511 293 A N 0.312 123.023 122.820 -0.182 0.000 1.902 293 A HA -0.226 4.095 4.320 0.000 0.000 0.217 293 A C 2.037 179.479 177.584 -0.237 0.000 1.181 293 A CA 1.850 53.615 52.037 -0.454 0.000 0.623 293 A CB -0.501 17.756 19.000 -1.239 0.000 0.818 293 A HN 0.425 nan 8.150 nan 0.000 0.443 294 K N 0.424 120.748 120.400 -0.128 0.000 2.209 294 K HA -0.085 4.235 4.320 0.000 0.000 0.204 294 K C 1.712 178.371 176.600 0.099 0.000 1.048 294 K CA 1.427 57.771 56.287 0.095 0.000 0.940 294 K CB -0.149 32.394 32.500 0.071 0.000 0.729 294 K HN 0.623 nan 8.250 nan 0.000 0.451 295 S N 0.380 116.120 115.700 0.066 0.000 2.597 295 S HA 0.098 4.568 4.470 0.000 0.000 0.224 295 S C 1.047 175.709 174.600 0.103 0.000 0.955 295 S CA -0.478 57.773 58.200 0.085 0.000 0.933 295 S CB -0.211 63.038 63.200 0.082 0.000 0.788 295 S HN 0.339 nan 8.310 nan 0.000 0.488 296 M N -0.851 118.819 119.600 0.115 0.000 2.875 296 M HA 0.483 4.964 4.480 0.000 0.000 0.403 296 M C 0.250 176.728 176.300 0.297 0.000 1.304 296 M CA -0.291 55.119 55.300 0.183 0.000 0.854 296 M CB -0.078 32.514 32.600 -0.014 0.000 1.415 296 M HN -0.001 nan 8.290 nan 0.000 0.505 297 L N 1.276 122.647 121.223 0.248 0.000 2.127 297 L HA -0.182 4.158 4.340 0.000 0.000 0.211 297 L C 2.501 179.498 176.870 0.211 0.000 1.089 297 L CA 2.112 57.095 54.840 0.239 0.000 0.757 297 L CB -0.701 41.469 42.059 0.185 0.000 0.899 297 L HN 0.680 nan 8.230 nan 0.000 0.434 298 E N -0.724 119.590 120.200 0.190 0.000 2.463 298 E HA -0.228 4.122 4.350 0.000 0.000 0.201 298 E C 1.565 178.144 176.600 -0.035 0.000 1.045 298 E CA 0.913 57.343 56.400 0.050 0.000 0.872 298 E CB -0.245 29.436 29.700 -0.033 0.000 0.797 298 E HN 0.507 nan 8.360 nan 0.000 0.538 299 W N 1.256 122.597 121.300 0.068 0.000 2.942 299 W HA 0.319 4.979 4.660 0.000 0.000 0.263 299 W C 0.490 177.079 176.519 0.116 0.000 1.296 299 W CA -0.351 57.049 57.345 0.091 0.000 1.504 299 W CB 0.275 29.761 29.460 0.043 0.000 1.096 299 W HN -0.074 nan 8.180 nan 0.000 0.639 300 L N 1.002 122.395 121.223 0.284 0.000 2.439 300 L HA 0.309 4.649 4.340 0.000 0.000 0.259 300 L C 1.202 178.148 176.870 0.126 0.000 1.129 300 L CA -0.984 53.981 54.840 0.207 0.000 0.803 300 L CB 0.336 42.525 42.059 0.216 0.000 1.161 300 L HN -0.241 nan 8.230 nan 0.000 0.462 301 S N -0.189 115.563 115.700 0.087 0.000 2.560 301 S HA 0.125 4.595 4.470 0.000 0.000 0.284 301 S C -1.982 172.646 174.600 0.047 0.000 1.327 301 S CA -0.951 57.275 58.200 0.043 0.000 1.055 301 S CB 0.846 64.049 63.200 0.005 0.000 0.868 301 S HN 0.407 nan 8.310 nan 0.000 0.506 302 P HA -0.125 nan 4.420 nan 0.000 0.217 302 P C 1.852 179.171 177.300 0.033 0.000 1.150 302 P CA 1.544 64.663 63.100 0.032 0.000 0.832 302 P CB -0.196 31.514 31.700 0.015 0.000 0.787 303 S N 0.410 116.121 115.700 0.018 0.000 2.359 303 S HA -0.210 4.261 4.470 0.000 0.000 0.223 303 S C 1.921 176.540 174.600 0.032 0.000 1.039 303 S CA 1.244 59.450 58.200 0.011 0.000 1.042 303 S CB -1.829 61.368 63.200 -0.004 0.000 0.915 303 S HN 0.038 nan 8.310 nan 0.000 0.439 304 L N 1.848 123.107 121.223 0.060 0.000 2.012 304 L HA -0.058 4.282 4.340 0.000 0.000 0.210 304 L C 2.415 179.403 176.870 0.197 0.000 1.073 304 L CA 1.909 56.827 54.840 0.131 0.000 0.748 304 L CB -1.176 40.955 42.059 0.121 0.000 0.891 304 L HN 0.414 nan 8.230 nan 0.000 0.431 305 L N 0.358 121.664 121.223 0.139 0.000 2.012 305 L HA -0.274 4.066 4.340 0.000 0.000 0.210 305 L C 2.854 179.805 176.870 0.134 0.000 1.073 305 L CA 2.126 57.053 54.840 0.145 0.000 0.748 305 L CB -0.680 41.441 42.059 0.103 0.000 0.891 305 L HN 0.406 nan 8.230 nan 0.000 0.431 306 K N -0.507 119.937 120.400 0.074 0.000 2.057 306 K HA -0.125 4.195 4.320 0.000 0.000 0.206 306 K C 1.897 178.495 176.600 -0.003 0.000 1.050 306 K CA 1.765 58.074 56.287 0.037 0.000 0.935 306 K CB -0.688 31.819 32.500 0.012 0.000 0.715 306 K HN 0.048 nan 8.250 nan 0.000 0.439 307 T N 0.636 115.161 114.554 -0.048 0.000 2.721 307 T HA -0.163 4.187 4.350 0.000 0.000 0.268 307 T C 0.986 175.466 174.700 -0.368 0.000 1.038 307 T CA 1.946 63.913 62.100 -0.221 0.000 1.145 307 T CB -0.260 68.434 68.868 -0.291 0.000 0.858 307 T HN 0.496 nan 8.240 nan 0.000 0.459 308 W N 1.026 122.313 121.300 -0.022 0.000 2.942 308 W HA 0.243 4.904 4.660 0.000 0.000 0.263 308 W C 2.243 178.764 176.519 0.004 0.000 1.296 308 W CA -0.398 56.938 57.345 -0.015 0.000 1.504 308 W CB 0.092 29.539 29.460 -0.020 0.000 1.096 308 W HN 0.314 nan 8.180 nan 0.000 0.639 309 E N 0.594 120.892 120.200 0.164 0.000 2.072 309 E HA -0.174 4.176 4.350 0.000 0.000 0.190 309 E C 1.734 178.371 176.600 0.061 0.000 0.982 309 E CA 0.962 57.429 56.400 0.112 0.000 0.803 309 E CB -0.364 29.383 29.700 0.077 0.000 0.755 309 E HN 0.199 nan 8.360 nan 0.000 0.453 310 N N 1.040 119.747 118.700 0.011 0.000 2.247 310 N HA -0.125 4.615 4.740 0.000 0.000 0.189 310 N C 0.977 176.480 175.510 -0.012 0.000 1.009 310 N CA 0.981 54.020 53.050 -0.018 0.000 0.872 310 N CB -0.120 38.331 38.487 -0.061 0.000 0.980 310 N HN 0.099 nan 8.380 nan 0.000 0.436 311 R N 1.021 121.526 120.500 0.008 0.000 2.879 311 R HA 0.129 4.469 4.340 0.000 0.000 0.219 311 R C 1.125 177.463 176.300 0.064 0.000 1.167 311 R CA -0.577 55.542 56.100 0.031 0.000 1.062 311 R CB -0.904 29.452 30.300 0.093 0.000 1.093 311 R HN 0.140 nan 8.270 nan 0.000 0.510 312 N N 1.096 119.844 118.700 0.080 0.000 2.260 312 N HA -0.113 4.628 4.740 0.000 0.000 0.270 312 N C 0.193 175.762 175.510 0.099 0.000 1.281 312 N CA 0.143 53.236 53.050 0.071 0.000 0.918 312 N CB -0.039 38.485 38.487 0.062 0.000 1.028 312 N HN 0.444 nan 8.380 nan 0.000 0.482 313 N N -0.465 118.286 118.700 0.087 0.000 2.542 313 N HA -0.010 4.730 4.740 0.000 0.000 0.234 313 N C -0.743 174.838 175.510 0.118 0.000 1.257 313 N CA -0.161 52.943 53.050 0.091 0.000 0.883 313 N CB -0.090 38.436 38.487 0.066 0.000 1.197 313 N HN 0.312 nan 8.380 nan 0.000 0.488 314 T N 0.653 115.309 114.554 0.170 0.000 2.834 314 T HA 0.027 4.378 4.350 0.000 0.000 0.298 314 T C 0.566 175.379 174.700 0.187 0.000 0.966 314 T CA -0.393 61.839 62.100 0.219 0.000 1.141 314 T CB 1.070 70.156 68.868 0.363 0.000 0.905 314 T HN 0.305 nan 8.240 nan 0.000 0.535 315 S N 3.756 119.502 115.700 0.077 0.000 2.617 315 S HA 0.288 4.758 4.470 0.000 0.000 0.269 315 S C -1.981 172.410 174.600 -0.348 0.000 1.292 315 S CA -1.392 56.784 58.200 -0.040 0.000 1.010 315 S CB 1.018 64.229 63.200 0.019 0.000 0.944 315 S HN 0.297 nan 8.310 nan 0.000 0.536 316 P HA 0.127 nan 4.420 nan 0.000 0.229 316 P C -0.042 176.708 177.300 -0.917 0.000 1.160 316 P CA 0.836 63.118 63.100 -1.364 0.000 0.777 316 P CB -0.116 30.828 31.700 -1.260 0.000 0.814 317 F N -0.354 119.476 119.950 -0.200 0.000 2.837 317 F HA 0.290 4.817 4.527 0.000 0.000 0.298 317 F C 0.589 176.340 175.800 -0.081 0.000 1.161 317 F CA -0.301 57.612 58.000 -0.146 0.000 1.353 317 F CB 0.171 39.024 39.000 -0.245 0.000 0.951 317 F HN -0.217 nan 8.300 nan 0.000 0.508 318 E N 1.147 121.317 120.200 -0.049 0.000 2.290 318 E HA 0.510 4.860 4.350 0.000 0.000 0.274 318 E C -0.760 175.680 176.600 -0.266 0.000 0.889 318 E CA -0.557 55.818 56.400 -0.042 0.000 0.760 318 E CB 2.747 32.462 29.700 0.025 0.000 1.206 318 E HN 0.145 nan 8.360 nan 0.000 0.419 319 I N 2.848 123.291 120.570 -0.211 0.000 2.782 319 I HA 0.280 4.450 4.170 0.000 0.000 0.279 319 I C 0.828 176.955 176.117 0.016 0.000 1.247 319 I CA -0.560 60.521 61.300 -0.365 0.000 1.062 319 I CB 0.736 38.311 38.000 -0.709 0.000 1.421 319 I HN 0.813 nan 8.210 nan 0.000 0.558 320 G N 3.932 112.914 108.800 0.303 0.000 2.632 320 G HA2 -0.388 3.573 3.960 0.000 0.000 0.322 320 G HA3 -0.388 3.573 3.960 0.000 0.000 0.322 320 G C 0.785 175.774 174.900 0.149 0.000 1.326 320 G CA 0.780 46.052 45.100 0.286 0.000 0.986 320 G HN 0.783 nan 8.290 nan 0.000 0.541 321 S N 0.032 115.816 115.700 0.141 0.000 2.660 321 S HA 0.323 4.793 4.470 0.000 0.000 0.227 321 S C 1.837 176.497 174.600 0.100 0.000 0.948 321 S CA 0.852 59.114 58.200 0.103 0.000 0.948 321 S CB 0.578 63.835 63.200 0.094 0.000 0.779 321 S HN 0.619 nan 8.310 nan 0.000 0.487 322 R N 1.806 122.356 120.500 0.084 0.000 2.064 322 R HA 0.291 4.632 4.340 0.000 0.000 0.228 322 R C 0.606 176.943 176.300 0.061 0.000 1.144 322 R CA 0.925 57.054 56.100 0.049 0.000 0.932 322 R CB -0.808 29.468 30.300 -0.039 0.000 0.833 322 R HN 0.510 nan 8.270 nan 0.000 0.429 323 I N 2.157 122.782 120.570 0.092 0.000 2.845 323 I HA -0.120 4.051 4.170 0.000 0.000 0.296 323 I C 0.009 176.210 176.117 0.140 0.000 1.216 323 I CA 0.840 62.236 61.300 0.160 0.000 1.438 323 I CB 0.173 38.347 38.000 0.289 0.000 1.342 323 I HN 0.052 nan 8.210 nan 0.000 0.577 324 K N 6.806 127.246 120.400 0.067 0.000 2.507 324 K HA 0.503 4.823 4.320 0.000 0.000 0.251 324 K C -1.164 175.399 176.600 -0.061 0.000 0.943 324 K CA -0.802 55.487 56.287 0.002 0.000 0.794 324 K CB 2.342 34.755 32.500 -0.145 0.000 1.188 324 K HN 0.284 nan 8.250 nan 0.000 0.428 325 I N 4.925 125.452 120.570 -0.071 0.000 2.306 325 I HA 0.297 4.467 4.170 0.000 0.000 0.288 325 I C -0.161 175.868 176.117 -0.146 0.000 1.036 325 I CA -0.566 60.625 61.300 -0.181 0.000 1.221 325 I CB 0.310 38.109 38.000 -0.334 0.000 1.385 325 I HN 0.471 nan 8.210 nan 0.000 0.472 326 I N 3.417 123.891 120.570 -0.160 0.000 3.264 326 I HA 1.007 5.177 4.170 0.000 0.000 0.315 326 I C -0.286 175.736 176.117 -0.160 0.000 1.154 326 I CA -1.103 60.117 61.300 -0.133 0.000 0.962 326 I CB 1.408 39.355 38.000 -0.087 0.000 1.265 326 I HN 0.366 nan 8.210 nan 0.000 0.463 327 A N 1.421 124.159 122.820 -0.138 0.000 2.288 327 A HA 0.894 5.215 4.320 0.000 0.000 0.328 327 A C -2.110 175.418 177.584 -0.093 0.000 1.123 327 A CA -1.706 50.240 52.037 -0.152 0.000 0.861 327 A CB 0.307 19.211 19.000 -0.160 0.000 1.272 327 A HN 0.679 nan 8.150 nan 0.000 0.490 328 P HA -0.123 nan 4.420 nan 0.000 0.215 328 P C 0.629 177.917 177.300 -0.021 0.000 1.157 328 P CA 1.483 64.553 63.100 -0.051 0.000 0.868 328 P CB -0.073 31.597 31.700 -0.051 0.000 0.788 329 N N -0.503 118.186 118.700 -0.019 0.000 2.601 329 N HA -0.070 4.670 4.740 0.000 0.000 0.201 329 N C 0.667 176.181 175.510 0.007 0.000 1.355 329 N CA 0.179 53.227 53.050 -0.003 0.000 0.880 329 N CB -0.158 38.328 38.487 -0.001 0.000 1.071 329 N HN 0.332 nan 8.380 nan 0.000 0.454 330 E N -0.551 119.660 120.200 0.019 0.000 2.676 330 E HA 0.093 4.443 4.350 0.000 0.000 0.225 330 E C 1.247 177.928 176.600 0.135 0.000 0.944 330 E CA -0.116 56.323 56.400 0.064 0.000 1.156 330 E CB 0.525 30.264 29.700 0.064 0.000 1.117 330 E HN 0.292 nan 8.360 nan 0.000 0.523 331 L N 1.451 122.726 121.223 0.087 0.000 2.141 331 L HA -0.164 4.176 4.340 0.000 0.000 0.209 331 L C 2.535 179.489 176.870 0.140 0.000 1.094 331 L CA 1.482 56.392 54.840 0.116 0.000 0.763 331 L CB -0.215 41.869 42.059 0.041 0.000 0.908 331 L HN 0.184 nan 8.230 nan 0.000 0.437 332 S N -0.300 115.443 115.700 0.073 0.000 2.374 332 S HA -0.275 4.195 4.470 0.000 0.000 0.227 332 S C 1.837 176.437 174.600 0.001 0.000 1.037 332 S CA 1.205 59.425 58.200 0.032 0.000 1.024 332 S CB -0.446 62.758 63.200 0.007 0.000 0.861 332 S HN 0.403 nan 8.310 nan 0.000 0.456 333 K N 0.281 120.667 120.400 -0.024 0.000 2.286 333 K HA -0.093 4.228 4.320 0.000 0.000 0.203 333 K C -0.374 175.911 176.600 -0.525 0.000 1.045 333 K CA 1.044 57.175 56.287 -0.260 0.000 0.935 333 K CB -0.284 32.016 32.500 -0.334 0.000 0.737 333 K HN 0.573 nan 8.250 nan 0.000 0.460 334 Y N 0.121 120.416 120.300 -0.009 0.000 2.721 334 Y HA 0.185 4.736 4.550 0.000 0.000 0.328 334 Y C -1.924 173.970 175.900 -0.011 0.000 1.003 334 Y CA -2.803 55.292 58.100 -0.007 0.000 1.275 334 Y CB 0.966 39.423 38.460 -0.005 0.000 1.097 334 Y HN -0.045 nan 8.280 nan 0.000 0.514 335 P HA -0.136 nan 4.420 nan 0.000 0.208 335 P C 1.244 178.562 177.300 0.030 0.000 1.195 335 P CA 1.515 64.625 63.100 0.017 0.000 0.927 335 P CB 0.296 31.988 31.700 -0.013 0.000 0.778 336 G N -0.903 107.915 108.800 0.030 0.000 2.546 336 G HA2 0.166 4.126 3.960 0.000 0.000 0.239 336 G HA3 0.166 4.126 3.960 0.000 0.000 0.239 336 G C -0.262 174.657 174.900 0.031 0.000 1.476 336 G CA -0.261 44.853 45.100 0.023 0.000 1.064 336 G HN 0.114 nan 8.290 nan 0.000 0.561 337 S N 0.267 115.978 115.700 0.018 0.000 2.593 337 S HA 0.259 4.729 4.470 0.000 0.000 0.303 337 S C 0.045 174.657 174.600 0.020 0.000 1.267 337 S CA 0.979 59.184 58.200 0.008 0.000 1.047 337 S CB -0.107 63.094 63.200 0.002 0.000 0.777 337 S HN 0.729 nan 8.310 nan 0.000 0.498 338 K N 1.209 121.607 120.400 -0.004 0.000 2.622 338 K HA 0.328 4.648 4.320 0.000 0.000 0.263 338 K C -1.770 174.798 176.600 -0.054 0.000 0.947 338 K CA -0.639 55.640 56.287 -0.013 0.000 0.885 338 K CB 0.337 32.843 32.500 0.010 0.000 1.362 338 K HN 0.384 nan 8.250 nan 0.000 0.413 339 I N 2.422 122.949 120.570 -0.072 0.000 2.342 339 I HA 0.294 4.464 4.170 0.000 0.000 0.291 339 I C -0.558 175.486 176.117 -0.122 0.000 1.010 339 I CA -0.826 60.398 61.300 -0.127 0.000 1.308 339 I CB 1.285 39.200 38.000 -0.140 0.000 1.400 339 I HN 0.608 nan 8.210 nan 0.000 0.488 340 C N 6.657 125.854 119.300 -0.171 0.000 2.316 340 C HA 0.433 4.893 4.460 0.000 0.000 0.324 340 C C -0.164 174.753 174.990 -0.123 0.000 1.226 340 C CA -0.778 58.179 59.018 -0.102 0.000 1.450 340 C CB -0.375 27.320 27.740 -0.074 0.000 2.123 340 C HN 0.481 nan 8.230 nan 0.000 0.454 341 F N 2.678 122.684 119.950 0.093 0.000 2.404 341 F HA 0.472 4.999 4.527 0.001 0.000 0.358 341 F C 0.372 176.179 175.800 0.012 0.000 1.120 341 F CA -0.178 57.904 58.000 0.137 0.000 1.144 341 F CB 0.983 40.175 39.000 0.320 0.000 1.133 341 F HN 0.272 nan 8.300 nan 0.000 0.495 342 V N 2.934 122.950 119.914 0.170 0.000 2.417 342 V HA 0.231 4.351 4.120 0.000 0.000 0.291 342 V C 0.089 176.220 176.094 0.063 0.000 1.024 342 V CA -1.052 61.282 62.300 0.057 0.000 0.861 342 V CB 1.686 33.518 31.823 0.015 0.000 0.985 342 V HN 0.722 nan 8.190 nan 0.000 0.436 343 S N 3.351 119.050 115.700 -0.002 0.000 2.555 343 S HA -0.005 4.465 4.470 0.000 0.000 0.293 343 S C 1.097 175.740 174.600 0.072 0.000 1.248 343 S CA -0.280 57.931 58.200 0.017 0.000 1.096 343 S CB 0.030 63.228 63.200 -0.003 0.000 0.881 343 S HN 0.952 nan 8.310 nan 0.000 0.498 344 E N 3.751 124.022 120.200 0.119 0.000 2.902 344 E HA 0.025 4.376 4.350 0.000 0.000 0.231 344 E C -0.180 176.497 176.600 0.130 0.000 1.422 344 E CA -0.172 56.322 56.400 0.157 0.000 1.418 344 E CB -0.131 29.750 29.700 0.301 0.000 1.323 344 E HN 0.280 nan 8.360 nan 0.000 0.428 345 V N 1.251 121.226 119.914 0.102 0.000 2.435 345 V HA 0.296 4.416 4.120 0.000 0.000 0.290 345 V C 1.475 177.619 176.094 0.085 0.000 1.030 345 V CA 0.163 62.523 62.300 0.099 0.000 0.881 345 V CB 1.491 33.398 31.823 0.139 0.000 0.983 345 V HN 0.509 nan 8.190 nan 0.000 0.445 346 G N 4.585 113.418 108.800 0.056 0.000 2.545 346 G HA2 -0.307 3.653 3.960 0.000 0.000 0.222 346 G HA3 -0.307 3.653 3.960 0.000 0.000 0.222 346 G C 1.480 176.407 174.900 0.045 0.000 1.126 346 G CA 1.298 46.420 45.100 0.036 0.000 0.754 346 G HN 1.055 nan 8.290 nan 0.000 0.583 347 A N -0.187 122.684 122.820 0.084 0.000 2.015 347 A HA 0.265 4.585 4.320 0.000 0.000 0.219 347 A C 2.389 180.033 177.584 0.101 0.000 1.163 347 A CA 1.145 53.246 52.037 0.107 0.000 0.646 347 A CB -0.156 18.953 19.000 0.181 0.000 0.806 347 A HN 0.393 nan 8.150 nan 0.000 0.448 348 L N -0.884 120.396 121.223 0.095 0.000 2.200 348 L HA 0.024 4.365 4.340 0.000 0.000 0.200 348 L C 2.266 179.131 176.870 -0.009 0.000 1.072 348 L CA 0.120 54.962 54.840 0.003 0.000 0.787 348 L CB -0.401 41.628 42.059 -0.049 0.000 0.957 348 L HN 0.191 nan 8.230 nan 0.000 0.459 349 I N 0.968 121.541 120.570 0.004 0.000 2.151 349 I HA -0.312 3.859 4.170 0.000 0.000 0.243 349 I C 2.185 178.287 176.117 -0.025 0.000 1.080 349 I CA 1.628 62.916 61.300 -0.020 0.000 1.339 349 I CB -1.293 36.689 38.000 -0.030 0.000 1.039 349 I HN 0.346 nan 8.210 nan 0.000 0.409 350 N N 0.774 119.467 118.700 -0.012 0.000 2.223 350 N HA -0.172 4.568 4.740 0.000 0.000 0.185 350 N C 1.676 177.180 175.510 -0.010 0.000 1.016 350 N CA 0.982 54.025 53.050 -0.011 0.000 0.863 350 N CB -0.187 38.299 38.487 -0.002 0.000 0.983 350 N HN 0.368 nan 8.380 nan 0.000 0.429 351 E N 0.095 120.291 120.200 -0.008 0.000 2.152 351 E HA -0.010 4.340 4.350 0.000 0.000 0.192 351 E C 2.097 178.687 176.600 -0.017 0.000 0.983 351 E CA 0.325 56.720 56.400 -0.009 0.000 0.818 351 E CB -0.326 29.368 29.700 -0.010 0.000 0.758 351 E HN 0.158 nan 8.360 nan 0.000 0.467 352 V N 1.464 121.364 119.914 -0.024 0.000 2.323 352 V HA -0.180 3.940 4.120 0.000 0.000 0.244 352 V C 2.420 178.498 176.094 -0.027 0.000 1.041 352 V CA 1.193 63.477 62.300 -0.028 0.000 1.025 352 V CB -0.428 31.374 31.823 -0.034 0.000 0.656 352 V HN 0.162 nan 8.190 nan 0.000 0.451 353 I N -0.206 120.346 120.570 -0.031 0.000 2.264 353 I HA -0.260 3.911 4.170 0.000 0.000 0.248 353 I C 2.222 178.325 176.117 -0.024 0.000 1.111 353 I CA 1.751 63.032 61.300 -0.032 0.000 1.382 353 I CB -0.246 37.732 38.000 -0.037 0.000 1.060 353 I HN 0.251 nan 8.210 nan 0.000 0.418 354 I N 0.339 120.899 120.570 -0.017 0.000 2.493 354 I HA -0.243 3.927 4.170 0.000 0.000 0.254 354 I C 2.183 178.293 176.117 -0.011 0.000 1.160 354 I CA 1.341 62.635 61.300 -0.010 0.000 1.445 354 I CB -0.223 37.776 38.000 -0.002 0.000 1.086 354 I HN 0.161 nan 8.210 nan 0.000 0.433 355 K N -0.519 119.873 120.400 -0.013 0.000 2.356 355 K HA 0.094 4.414 4.320 0.000 0.000 0.195 355 K C 1.401 177.992 176.600 -0.014 0.000 1.037 355 K CA 0.461 56.742 56.287 -0.011 0.000 1.014 355 K CB 0.853 33.349 32.500 -0.007 0.000 0.815 355 K HN 0.111 nan 8.250 nan 0.000 0.507 356 V N -0.544 119.358 119.914 -0.021 0.000 3.382 356 V HA 0.177 4.298 4.120 0.000 0.000 0.296 356 V C 1.152 177.227 176.094 -0.033 0.000 1.529 356 V CA 0.261 62.547 62.300 -0.024 0.000 1.048 356 V CB 1.065 32.875 31.823 -0.022 0.000 0.878 356 V HN 0.288 nan 8.190 nan 0.000 0.442 357 G N 0.422 109.200 108.800 -0.036 0.000 2.572 357 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 357 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 357 G C 1.148 176.012 174.900 -0.060 0.000 1.133 357 G CA 0.849 45.922 45.100 -0.045 0.000 0.791 357 G HN 0.537 nan 8.290 nan 0.000 0.538 358 N N -0.061 118.604 118.700 -0.058 0.000 2.416 358 N HA 0.018 4.759 4.740 0.000 0.000 0.177 358 N C 1.026 176.498 175.510 -0.064 0.000 1.036 358 N CA 0.206 53.213 53.050 -0.072 0.000 0.901 358 N CB 0.074 38.525 38.487 -0.061 0.000 0.976 358 N HN 0.122 nan 8.380 nan 0.000 0.444 359 S N -0.188 115.482 115.700 -0.051 0.000 2.565 359 S HA 0.062 4.532 4.470 0.000 0.000 0.274 359 S C 0.922 175.490 174.600 -0.052 0.000 1.309 359 S CA -0.490 57.683 58.200 -0.046 0.000 1.043 359 S CB 1.010 64.189 63.200 -0.034 0.000 0.939 359 S HN 0.366 nan 8.310 nan 0.000 0.504 360 E N 2.767 122.935 120.200 -0.053 0.000 2.435 360 E HA 0.071 4.421 4.350 0.000 0.000 0.195 360 E C 0.745 177.315 176.600 -0.050 0.000 1.029 360 E CA 0.506 56.871 56.400 -0.059 0.000 0.865 360 E CB 0.083 29.747 29.700 -0.060 0.000 0.833 360 E HN 0.588 nan 8.360 nan 0.000 0.510 361 K N 0.443 120.819 120.400 -0.041 0.000 2.504 361 K HA 0.093 4.413 4.320 0.000 0.000 0.199 361 K C -0.460 176.119 176.600 -0.035 0.000 1.028 361 K CA 0.140 56.406 56.287 -0.035 0.000 1.164 361 K CB 0.741 33.225 32.500 -0.028 0.000 0.877 361 K HN -0.079 nan 8.250 nan 0.000 0.508 362 T N 0.794 115.325 114.554 -0.039 0.000 2.797 362 T HA 0.216 4.567 4.350 0.000 0.000 0.279 362 T C -0.365 174.312 174.700 -0.039 0.000 0.991 362 T CA -0.351 61.726 62.100 -0.038 0.000 0.979 362 T CB 1.837 70.683 68.868 -0.038 0.000 0.943 362 T HN -0.153 nan 8.240 nan 0.000 0.444 363 T N 4.044 118.575 114.554 -0.037 0.000 2.833 363 T HA 0.405 4.755 4.350 0.000 0.000 0.297 363 T C -0.304 174.384 174.700 -0.021 0.000 1.015 363 T CA -0.521 61.562 62.100 -0.028 0.000 0.963 363 T CB 0.486 69.335 68.868 -0.032 0.000 0.955 363 T HN 0.394 nan 8.240 nan 0.000 0.449 364 L N 5.436 126.655 121.223 -0.006 0.000 2.278 364 L HA 0.500 4.840 4.340 0.000 0.000 0.287 364 L C -0.530 176.359 176.870 0.032 0.000 1.072 364 L CA -0.469 54.371 54.840 -0.000 0.000 0.819 364 L CB 0.269 42.325 42.059 -0.006 0.000 1.176 364 L HN 0.612 nan 8.230 nan 0.000 0.435 365 I N 6.494 127.092 120.570 0.047 0.000 2.307 365 I HA 0.241 4.411 4.170 0.000 0.000 0.289 365 I C -0.338 175.866 176.117 0.144 0.000 1.021 365 I CA -0.379 60.984 61.300 0.105 0.000 1.224 365 I CB 1.101 39.189 38.000 0.146 0.000 1.376 365 I HN 0.421 nan 8.210 nan 0.000 0.470 366 L N 6.344 127.665 121.223 0.163 0.000 2.265 366 L HA 0.301 4.641 4.340 0.000 0.000 0.289 366 L C 1.105 178.122 176.870 0.245 0.000 1.033 366 L CA -0.202 54.790 54.840 0.253 0.000 0.814 366 L CB 1.471 43.677 42.059 0.245 0.000 1.203 366 L HN 0.558 nan 8.230 nan 0.000 0.423 367 T N 1.732 116.440 114.554 0.257 0.000 3.113 367 T HA 0.028 4.378 4.350 0.000 0.000 0.256 367 T C 0.331 175.062 174.700 0.052 0.000 1.131 367 T CA 0.720 62.898 62.100 0.129 0.000 1.074 367 T CB -0.129 68.796 68.868 0.094 0.000 0.944 367 T HN 0.594 nan 8.240 nan 0.000 0.516 368 K N -0.449 119.968 120.400 0.027 0.000 2.556 368 K HA 0.420 4.741 4.320 0.000 0.000 0.274 368 K C -2.942 173.605 176.600 -0.089 0.000 0.966 368 K CA -1.837 54.387 56.287 -0.104 0.000 0.865 368 K CB 1.239 33.581 32.500 -0.263 0.000 1.444 368 K HN -0.364 nan 8.250 nan 0.000 0.433 369 P HA -0.229 nan 4.420 nan 0.000 0.217 369 P C -0.205 177.098 177.300 0.005 0.000 1.151 369 P CA 1.550 64.645 63.100 -0.007 0.000 0.849 369 P CB 0.120 31.815 31.700 -0.009 0.000 0.787 370 S N -3.068 112.553 115.700 -0.131 0.000 2.625 370 S HA 0.625 5.095 4.470 0.000 0.000 0.271 370 S C -1.447 172.958 174.600 -0.325 0.000 1.161 370 S CA -0.897 57.280 58.200 -0.038 0.000 0.820 370 S CB 0.879 64.087 63.200 0.013 0.000 1.137 370 S HN -0.191 nan 8.310 nan 0.000 0.470 371 F N 1.322 121.287 119.950 0.024 0.000 2.577 371 F HA 0.493 5.020 4.527 0.000 0.000 0.344 371 F C 1.232 177.042 175.800 0.016 0.000 1.145 371 F CA -0.782 57.232 58.000 0.024 0.000 0.996 371 F CB 1.803 40.820 39.000 0.027 0.000 1.248 371 F HN 0.638 nan 8.300 nan 0.000 0.447 372 E N 0.970 121.231 120.200 0.103 0.000 2.204 372 E HA -0.104 4.247 4.350 0.000 0.000 0.194 372 E C 1.233 177.869 176.600 0.060 0.000 0.989 372 E CA 0.984 57.423 56.400 0.065 0.000 0.824 372 E CB 0.078 29.794 29.700 0.027 0.000 0.756 372 E HN 0.595 nan 8.360 nan 0.000 0.477 373 C N -0.038 119.314 119.300 0.086 0.000 2.974 373 C HA 0.536 4.996 4.460 0.000 0.000 0.282 373 C C 0.960 175.989 174.990 0.064 0.000 1.292 373 C CA -0.375 58.672 59.018 0.048 0.000 1.710 373 C CB -0.333 27.429 27.740 0.037 0.000 2.036 373 C HN 0.176 nan 8.230 nan 0.000 0.629 374 A N 0.944 123.826 122.820 0.104 0.000 2.745 374 A HA 0.512 4.833 4.320 0.000 0.000 0.301 374 A C 1.072 178.685 177.584 0.050 0.000 1.188 374 A CA 0.178 52.251 52.037 0.060 0.000 0.746 374 A CB 0.380 19.399 19.000 0.033 0.000 1.207 374 A HN 0.384 nan 8.150 nan 0.000 0.432 375 S N 0.943 116.664 115.700 0.034 0.000 2.419 375 S HA -0.148 4.322 4.470 0.000 0.000 0.235 375 S C 1.717 176.324 174.600 0.011 0.000 1.019 375 S CA 2.022 60.241 58.200 0.032 0.000 0.982 375 S CB -0.293 62.921 63.200 0.023 0.000 0.789 375 S HN 0.582 nan 8.310 nan 0.000 0.490 376 S N 2.138 117.829 115.700 -0.015 0.000 2.368 376 S HA 0.129 4.599 4.470 0.000 0.000 0.225 376 S C 1.760 176.316 174.600 -0.073 0.000 1.030 376 S CA 1.307 59.486 58.200 -0.035 0.000 0.999 376 S CB -0.525 62.650 63.200 -0.042 0.000 0.844 376 S HN 0.500 nan 8.310 nan 0.000 0.459 377 L N 0.959 122.090 121.223 -0.153 0.000 2.141 377 L HA -0.100 4.240 4.340 0.000 0.000 0.209 377 L C 1.976 178.786 176.870 -0.101 0.000 1.094 377 L CA 0.967 55.630 54.840 -0.295 0.000 0.763 377 L CB -0.609 40.929 42.059 -0.868 0.000 0.908 377 L HN 0.185 nan 8.230 nan 0.000 0.437 378 D N 0.331 120.745 120.400 0.024 0.000 2.117 378 D HA -0.134 4.506 4.640 0.000 0.000 0.198 378 D C 2.218 178.546 176.300 0.048 0.000 0.982 378 D CA 1.030 55.089 54.000 0.099 0.000 0.828 378 D CB 0.085 40.951 40.800 0.110 0.000 0.967 378 D HN 0.142 nan 8.370 nan 0.000 0.464 379 K N 0.097 120.511 120.400 0.023 0.000 2.097 379 K HA -0.060 4.260 4.320 0.000 0.000 0.206 379 K C 2.130 178.740 176.600 0.016 0.000 1.049 379 K CA 0.694 56.993 56.287 0.020 0.000 0.933 379 K CB -0.061 32.450 32.500 0.018 0.000 0.717 379 K HN 0.219 nan 8.250 nan 0.000 0.442 380 I N 1.049 121.620 120.570 0.001 0.000 2.493 380 I HA -0.247 3.923 4.170 0.000 0.000 0.254 380 I C 2.080 178.205 176.117 0.013 0.000 1.160 380 I CA 0.889 62.193 61.300 0.006 0.000 1.445 380 I CB -0.124 37.862 38.000 -0.023 0.000 1.086 380 I HN 0.145 nan 8.210 nan 0.000 0.433 381 L N 0.299 121.536 121.223 0.022 0.000 2.027 381 L HA -0.193 4.147 4.340 0.000 0.000 0.206 381 L C 2.487 179.357 176.870 -0.000 0.000 1.074 381 L CA 1.445 56.306 54.840 0.035 0.000 0.745 381 L CB -0.489 41.625 42.059 0.092 0.000 0.898 381 L HN 0.209 nan 8.230 nan 0.000 0.433 382 E N 0.293 120.497 120.200 0.007 0.000 2.085 382 E HA -0.248 4.102 4.350 0.000 0.000 0.194 382 E C 2.239 178.815 176.600 -0.040 0.000 0.994 382 E CA 1.441 57.835 56.400 -0.009 0.000 0.801 382 E CB -0.160 29.545 29.700 0.008 0.000 0.743 382 E HN 0.475 nan 8.360 nan 0.000 0.453 383 I N 0.686 121.238 120.570 -0.030 0.000 2.163 383 I HA -0.293 3.878 4.170 0.000 0.000 0.243 383 I C 2.398 178.391 176.117 -0.205 0.000 1.085 383 I CA 0.978 62.252 61.300 -0.045 0.000 1.347 383 I CB -0.429 37.594 38.000 0.038 0.000 1.044 383 I HN 0.006 nan 8.210 nan 0.000 0.408 384 V N 0.830 120.579 119.914 -0.274 0.000 2.307 384 V HA -0.246 3.874 4.120 0.000 0.000 0.245 384 V C 2.261 178.110 176.094 -0.409 0.000 1.045 384 V CA 1.943 63.893 62.300 -0.584 0.000 1.024 384 V CB -0.746 30.886 31.823 -0.318 0.000 0.651 384 V HN 0.446 nan 8.190 nan 0.000 0.449 385 E N -0.158 119.922 120.200 -0.200 0.000 2.338 385 E HA -0.251 4.100 4.350 0.000 0.000 0.197 385 E C 2.066 178.597 176.600 -0.115 0.000 1.007 385 E CA 0.741 57.066 56.400 -0.126 0.000 0.849 385 E CB -0.094 29.571 29.700 -0.059 0.000 0.774 385 E HN 0.499 nan 8.360 nan 0.000 0.506 386 Q N 1.116 120.839 119.800 -0.129 0.000 2.451 386 Q HA -0.038 4.302 4.340 0.000 0.000 0.206 386 Q C -0.709 175.234 176.000 -0.095 0.000 0.947 386 Q CA 0.692 56.444 55.803 -0.084 0.000 0.937 386 Q CB 0.439 29.144 28.738 -0.055 0.000 1.025 386 Q HN 0.033 nan 8.270 nan 0.000 0.511 387 D N 1.413 121.707 120.400 -0.177 0.000 2.464 387 D HA 0.169 4.809 4.640 0.000 0.000 0.243 387 D C -0.770 175.464 176.300 -0.110 0.000 1.104 387 D CA -0.254 53.662 54.000 -0.141 0.000 0.883 387 D CB 0.586 41.256 40.800 -0.216 0.000 1.050 387 D HN 0.034 nan 8.370 nan 0.000 0.524 398 G N 2.058 110.882 108.800 0.040 0.000 2.200 398 G HA2 -0.168 3.792 3.960 0.000 0.000 0.145 398 G HA3 -0.168 3.792 3.960 0.000 0.000 0.145 398 G C 0.063 174.990 174.900 0.044 0.000 1.021 398 G CA -0.565 44.562 45.100 0.045 0.000 0.720 398 G HN 0.368 nan 8.290 nan 0.000 0.494 399 K N 1.121 121.551 120.400 0.049 0.000 2.448 399 K HA 0.372 4.692 4.320 0.000 0.000 0.278 399 K C 0.214 176.860 176.600 0.077 0.000 1.009 399 K CA 0.383 56.703 56.287 0.056 0.000 0.995 399 K CB 0.650 33.188 32.500 0.064 0.000 0.917 399 K HN 0.103 nan 8.250 nan 0.000 0.481 400 S N 3.533 119.269 115.700 0.060 0.000 2.955 400 S HA 0.066 4.536 4.470 0.000 0.000 0.294 400 S C -0.433 174.212 174.600 0.074 0.000 1.198 400 S CA -0.613 57.622 58.200 0.058 0.000 1.008 400 S CB -0.472 62.733 63.200 0.010 0.000 1.279 400 S HN 0.406 nan 8.310 nan 0.000 0.508 401 F N 4.420 124.371 119.950 0.001 0.000 2.571 401 F HA 0.245 4.773 4.527 0.000 0.000 0.384 401 F C -0.101 175.695 175.800 -0.007 0.000 1.058 401 F CA -0.983 57.017 58.000 0.000 0.000 1.200 401 F CB 0.198 39.201 39.000 0.005 0.000 1.077 401 F HN 0.337 nan 8.300 nan 0.000 0.558 402 L N 7.877 128.626 121.223 -0.791 0.000 2.319 402 L HA 0.305 4.646 4.340 0.000 0.000 0.280 402 L C -0.693 175.576 176.870 -1.003 0.000 1.099 402 L CA -0.073 54.377 54.840 -0.650 0.000 0.828 402 L CB 0.280 42.112 42.059 -0.379 0.000 1.150 402 L HN 0.782 nan 8.230 nan 0.000 0.442 403 C N 3.824 122.807 119.300 -0.530 0.000 2.466 403 C HA 0.449 4.909 4.460 0.000 0.000 0.379 403 C C 0.361 175.231 174.990 -0.200 0.000 1.251 403 C CA -0.320 58.516 59.018 -0.303 0.000 2.263 403 C CB 0.498 28.194 27.740 -0.074 0.000 2.511 403 C HN 0.862 nan 8.230 nan 0.000 0.573 404 D N 2.055 122.393 120.400 -0.104 0.000 3.285 404 D HA 0.227 4.868 4.640 0.000 0.000 0.273 404 D C -0.903 175.387 176.300 -0.017 0.000 1.295 404 D CA -0.071 53.882 54.000 -0.079 0.000 0.762 404 D CB -0.248 40.509 40.800 -0.071 0.000 1.379 404 D HN 0.707 nan 8.370 nan 0.000 0.612 405 N N 0.419 119.100 118.700 -0.032 0.000 2.396 405 N HA 0.235 4.976 4.740 0.000 0.000 0.275 405 N C -1.262 174.234 175.510 -0.024 0.000 1.218 405 N CA -0.507 52.562 53.050 0.030 0.000 0.812 405 N CB 1.348 39.890 38.487 0.092 0.000 1.592 405 N HN -0.006 nan 8.380 nan 0.000 0.480 406 Y N 0.831 121.145 120.300 0.023 0.000 2.376 406 Y HA 0.607 5.157 4.550 0.000 0.000 0.325 406 Y C 0.524 176.434 175.900 0.017 0.000 1.199 406 Y CA -0.514 57.595 58.100 0.016 0.000 1.206 406 Y CB 1.208 39.675 38.460 0.011 0.000 1.229 406 Y HN 0.382 nan 8.280 nan 0.000 0.480 407 I N -1.530 119.154 120.570 0.190 0.000 2.827 407 I HA 0.524 4.695 4.170 0.000 0.000 0.298 407 I C -1.014 175.159 176.117 0.094 0.000 1.235 407 I CA -0.963 60.402 61.300 0.109 0.000 1.021 407 I CB 2.275 40.312 38.000 0.061 0.000 1.259 407 I HN 0.263 nan 8.210 nan 0.000 0.427 408 S N 5.465 121.203 115.700 0.063 0.000 2.523 408 S HA 0.654 5.125 4.470 0.000 0.000 0.275 408 S C -0.233 174.386 174.600 0.032 0.000 1.281 408 S CA -0.353 57.874 58.200 0.045 0.000 1.050 408 S CB 0.446 63.664 63.200 0.030 0.000 0.937 408 S HN 0.351 nan 8.310 nan 0.000 0.492 409 I N 2.746 123.333 120.570 0.028 0.000 2.619 409 I HA 0.343 4.513 4.170 0.000 0.000 0.292 409 I C -0.830 175.295 176.117 0.013 0.000 1.100 409 I CA -0.798 60.513 61.300 0.017 0.000 1.043 409 I CB 2.226 40.235 38.000 0.014 0.000 1.239 409 I HN 0.399 nan 8.210 nan 0.000 0.420 410 D N 3.673 124.078 120.400 0.008 0.000 2.256 410 D HA 0.539 5.179 4.640 0.000 0.000 0.250 410 D C -0.226 176.075 176.300 0.003 0.000 1.093 410 D CA 0.378 54.381 54.000 0.005 0.000 0.882 410 D CB 1.510 42.311 40.800 0.001 0.000 1.185 410 D HN 0.398 nan 8.370 nan 0.000 0.437 411 T N 1.653 116.208 114.554 0.003 0.000 2.893 411 T HA 0.581 4.932 4.350 0.000 0.000 0.291 411 T C 0.090 174.789 174.700 -0.002 0.000 1.028 411 T CA -0.599 61.503 62.100 0.003 0.000 0.995 411 T CB 1.015 69.888 68.868 0.007 0.000 1.051 411 T HN 0.143 nan 8.240 nan 0.000 0.470 412 I N 2.339 122.907 120.570 -0.002 0.000 2.377 412 I HA 0.437 4.607 4.170 0.000 0.000 0.293 412 I C -0.012 176.107 176.117 0.002 0.000 0.987 412 I CA -0.733 60.561 61.300 -0.011 0.000 1.185 412 I CB 1.465 39.450 38.000 -0.025 0.000 1.341 412 I HN 0.286 nan 8.210 nan 0.000 0.455 413 K N 6.099 126.501 120.400 0.003 0.000 2.450 413 K HA 0.358 4.678 4.320 0.000 0.000 0.257 413 K C -0.962 175.652 176.600 0.023 0.000 0.953 413 K CA -0.637 55.660 56.287 0.017 0.000 0.844 413 K CB 1.733 34.242 32.500 0.015 0.000 1.103 413 K HN 0.514 nan 8.250 nan 0.000 0.429 414 E N 3.095 123.323 120.200 0.046 0.000 2.217 414 E HA 0.047 4.397 4.350 0.000 0.000 0.279 414 E C -0.581 176.060 176.600 0.068 0.000 1.068 414 E CA 0.081 56.526 56.400 0.075 0.000 0.882 414 E CB 0.924 30.707 29.700 0.139 0.000 1.039 414 E HN 0.374 nan 8.360 nan 0.000 0.418 415 E N 4.227 124.463 120.200 0.060 0.000 2.214 415 E HA 0.242 4.593 4.350 0.000 0.000 0.274 415 E C -2.221 174.413 176.600 0.056 0.000 0.977 415 E CA -2.319 54.109 56.400 0.048 0.000 0.827 415 E CB 1.247 30.968 29.700 0.034 0.000 1.130 415 E HN 0.309 nan 8.360 nan 0.000 0.394 416 P HA -0.070 nan 4.420 nan 0.000 0.265 416 P C -0.326 176.997 177.300 0.037 0.000 1.193 416 P CA -0.251 62.873 63.100 0.040 0.000 0.765 416 P CB 0.583 32.301 31.700 0.029 0.000 0.823 417 L N 3.482 124.728 121.223 0.037 0.000 2.536 417 L HA 0.078 4.419 4.340 0.000 0.000 0.282 417 L C 1.344 178.227 176.870 0.022 0.000 1.174 417 L CA 0.859 55.719 54.840 0.032 0.000 0.989 417 L CB -0.879 41.198 42.059 0.030 0.000 1.311 417 L HN 0.385 nan 8.230 nan 0.000 0.455 418 S N 2.711 118.424 115.700 0.021 0.000 2.520 418 S HA 0.174 4.644 4.470 0.000 0.000 0.219 418 S C 1.195 175.804 174.600 0.015 0.000 1.028 418 S CA -0.082 58.127 58.200 0.016 0.000 0.921 418 S CB 0.117 63.326 63.200 0.015 0.000 0.844 418 S HN 0.677 nan 8.310 nan 0.000 0.495 419 K N 2.077 122.487 120.400 0.017 0.000 3.277 419 K HA 0.106 4.427 4.320 0.000 0.000 0.291 419 K C -0.628 175.980 176.600 0.013 0.000 0.994 419 K CA 0.105 56.401 56.287 0.015 0.000 1.147 419 K CB -0.250 32.260 32.500 0.016 0.000 1.185 419 K HN 0.205 nan 8.250 nan 0.000 0.422 420 E N 0.595 120.802 120.200 0.012 0.000 7.284 420 E HA -0.166 4.185 4.350 0.000 0.000 0.335 420 E C -0.065 176.541 176.600 0.010 0.000 0.856 420 E CA 0.516 56.922 56.400 0.010 0.000 1.267 420 E CB -0.558 29.147 29.700 0.008 0.000 0.931 420 E HN 0.466 nan 8.360 nan 0.000 0.275 421 E N 0.577 120.782 120.200 0.008 0.000 2.170 421 E HA -0.001 4.349 4.350 0.000 0.000 0.191 421 E C 0.712 177.315 176.600 0.004 0.000 0.981 421 E CA 1.042 57.445 56.400 0.006 0.000 0.830 421 E CB 0.178 29.880 29.700 0.004 0.000 0.775 421 E HN 0.516 nan 8.360 nan 0.000 0.470 627 F N -0.567 119.350 119.950 -0.055 0.000 2.796 627 F HA 0.317 4.844 4.527 0.000 0.000 0.427 627 F C -0.527 175.219 175.800 -0.090 0.000 0.906 627 F CA 0.154 58.113 58.000 -0.069 0.000 0.870 627 F CB 0.560 39.521 39.000 -0.066 0.000 1.345 627 F HN -0.056 nan 8.300 nan 0.000 0.553 628 D N -0.450 119.988 120.400 0.064 0.000 2.510 628 D HA 0.079 4.719 4.640 0.000 0.000 0.234 628 D C 0.106 176.395 176.300 -0.018 0.000 1.178 628 D CA 0.001 53.982 54.000 -0.032 0.000 0.816 628 D CB -0.052 40.723 40.800 -0.042 0.000 1.143 628 D HN 0.100 nan 8.370 nan 0.000 0.526 629 N N 1.815 120.525 118.700 0.017 0.000 2.452 629 N HA 0.023 4.764 4.740 0.000 0.000 0.266 629 N C 0.196 175.764 175.510 0.095 0.000 1.209 629 N CA 0.299 53.372 53.050 0.039 0.000 0.929 629 N CB 0.774 39.285 38.487 0.041 0.000 1.063 629 N HN 0.104 nan 8.380 nan 0.000 0.472 630 L N 2.700 123.985 121.223 0.103 0.000 3.202 630 L HA 0.208 4.549 4.340 0.000 0.000 0.278 630 L C 0.773 177.698 176.870 0.092 0.000 1.268 630 L CA -0.382 54.564 54.840 0.176 0.000 1.034 630 L CB 0.403 42.495 42.059 0.055 0.000 1.407 630 L HN 0.374 nan 8.230 nan 0.000 0.581 631 D N 0.701 121.167 120.400 0.112 0.000 2.221 631 D HA -0.235 4.406 4.640 0.000 0.000 0.204 631 D C 1.886 178.219 176.300 0.055 0.000 0.982 631 D CA 1.484 55.515 54.000 0.052 0.000 0.857 631 D CB 0.006 40.837 40.800 0.053 0.000 0.934 631 D HN 0.615 nan 8.370 nan 0.000 0.475 632 Y N 0.145 120.433 120.300 -0.019 0.000 2.403 632 Y HA -0.033 4.517 4.550 0.000 0.000 0.291 632 Y C 1.926 177.804 175.900 -0.036 0.000 1.143 632 Y CA 0.647 58.734 58.100 -0.021 0.000 1.257 632 Y CB -0.561 37.898 38.460 -0.002 0.000 0.984 632 Y HN -0.096 nan 8.280 nan 0.000 0.550 633 L N 0.449 121.268 121.223 -0.674 0.000 2.509 633 L HA 0.095 4.435 4.340 0.000 0.000 0.222 633 L C 0.821 177.506 176.870 -0.309 0.000 1.123 633 L CA 0.318 54.794 54.840 -0.607 0.000 0.856 633 L CB -0.122 41.587 42.059 -0.582 0.000 0.985 633 L HN 0.119 nan 8.230 nan 0.000 0.456 634 K N 0.484 120.763 120.400 -0.203 0.000 2.107 634 K HA 0.416 4.736 4.320 0.000 0.000 0.251 634 K C -0.298 176.225 176.600 -0.128 0.000 1.012 634 K CA -0.523 55.685 56.287 -0.132 0.000 0.920 634 K CB 1.395 33.849 32.500 -0.076 0.000 1.033 634 K HN -0.061 nan 8.250 nan 0.000 0.478 635 I N 1.788 122.298 120.570 -0.101 0.000 2.331 635 I HA 0.053 4.223 4.170 0.000 0.000 0.292 635 I C 0.293 176.377 176.117 -0.056 0.000 0.998 635 I CA -0.111 61.134 61.300 -0.091 0.000 1.267 635 I CB 1.033 38.985 38.000 -0.081 0.000 1.386 635 I HN 0.636 nan 8.210 nan 0.000 0.476 636 D N 3.835 124.206 120.400 -0.049 0.000 3.234 636 D HA 0.066 4.707 4.640 0.000 0.000 0.281 636 D C 1.264 177.551 176.300 -0.022 0.000 1.405 636 D CA 0.410 54.393 54.000 -0.028 0.000 1.115 636 D CB 0.776 41.564 40.800 -0.019 0.000 1.198 636 D HN 0.512 nan 8.370 nan 0.000 0.388 637 K N 0.041 120.427 120.400 -0.023 0.000 2.473 637 K HA 0.011 4.331 4.320 0.000 0.000 0.183 637 K C -0.793 175.797 176.600 -0.016 0.000 1.854 637 K CA 0.188 56.466 56.287 -0.016 0.000 1.084 637 K CB 0.772 33.267 32.500 -0.008 0.000 1.684 637 K HN 0.099 nan 8.250 nan 0.000 0.565 638 T N 0.695 115.236 114.554 -0.021 0.000 2.929 638 T HA 0.504 4.854 4.350 0.000 0.000 0.331 638 T C 0.066 174.743 174.700 -0.038 0.000 1.120 638 T CA -0.749 61.340 62.100 -0.017 0.000 0.973 638 T CB 0.510 69.374 68.868 -0.005 0.000 1.036 638 T HN 0.031 nan 8.240 nan 0.000 0.502 639 L N 2.359 123.565 121.223 -0.028 0.000 2.440 639 L HA 0.865 5.205 4.340 0.000 0.000 0.262 639 L C 0.459 177.341 176.870 0.019 0.000 1.072 639 L CA -0.861 53.956 54.840 -0.037 0.000 0.798 639 L CB 1.624 43.669 42.059 -0.022 0.000 1.307 639 L HN 0.957 nan 8.230 nan 0.000 0.475 640 S N -0.666 115.080 115.700 0.075 0.000 2.633 640 S HA 0.339 4.810 4.470 0.000 0.000 0.271 640 S C -1.329 173.390 174.600 0.199 0.000 1.112 640 S CA -1.076 57.203 58.200 0.132 0.000 0.828 640 S CB 1.738 65.030 63.200 0.153 0.000 1.086 640 S HN 0.533 nan 8.310 nan 0.000 0.461 641 K N 0.086 120.562 120.400 0.127 0.000 2.164 641 K HA 0.557 4.878 4.320 0.000 0.000 0.258 641 K C -0.878 175.747 176.600 0.041 0.000 0.951 641 K CA -0.786 55.552 56.287 0.085 0.000 0.844 641 K CB 1.121 33.649 32.500 0.046 0.000 1.099 641 K HN 0.642 nan 8.250 nan 0.000 0.435 642 R N 1.887 122.361 120.500 -0.043 0.000 2.204 642 R HA 0.188 4.528 4.340 0.000 0.000 0.341 642 R C -0.789 175.479 176.300 -0.052 0.000 1.035 642 R CA -0.292 55.750 56.100 -0.098 0.000 0.887 642 R CB 1.333 31.486 30.300 -0.245 0.000 1.114 642 R HN 0.450 nan 8.270 nan 0.000 0.473 643 T N 4.831 119.371 114.554 -0.023 0.000 2.743 643 T HA 0.354 4.705 4.350 0.000 0.000 0.293 643 T C 0.555 175.246 174.700 -0.015 0.000 0.945 643 T CA -0.358 61.734 62.100 -0.013 0.000 1.030 643 T CB 0.490 69.359 68.868 0.001 0.000 0.912 643 T HN 0.317 nan 8.240 nan 0.000 0.483 644 I N 3.172 123.732 120.570 -0.016 0.000 2.499 644 I HA 0.517 4.687 4.170 0.000 0.000 0.296 644 I C 0.485 176.599 176.117 -0.005 0.000 0.992 644 I CA -0.439 60.853 61.300 -0.013 0.000 1.297 644 I CB 1.418 39.409 38.000 -0.016 0.000 1.410 644 I HN 0.653 nan 8.210 nan 0.000 0.507 645 S N 1.907 117.606 115.700 -0.001 0.000 2.537 645 S HA 0.465 4.935 4.470 0.000 0.000 0.270 645 S C -0.750 173.852 174.600 0.005 0.000 1.142 645 S CA -0.878 57.324 58.200 0.002 0.000 0.870 645 S CB 1.660 64.863 63.200 0.004 0.000 1.112 645 S HN 0.492 nan 8.310 nan 0.000 0.466 646 T N 2.160 116.718 114.554 0.006 0.000 2.806 646 T HA 0.634 4.984 4.350 0.000 0.000 0.290 646 T C -0.281 174.426 174.700 0.013 0.000 0.966 646 T CA -0.408 61.698 62.100 0.009 0.000 1.060 646 T CB 1.164 70.037 68.868 0.008 0.000 0.927 646 T HN 0.617 nan 8.240 nan 0.000 0.485 647 V N 3.276 123.202 119.914 0.019 0.000 3.046 647 V HA 0.507 4.627 4.120 0.000 0.000 0.316 647 V C -0.326 175.796 176.094 0.046 0.000 1.104 647 V CA -1.046 61.271 62.300 0.028 0.000 1.006 647 V CB 2.363 34.202 31.823 0.027 0.000 1.058 647 V HN 0.788 nan 8.190 nan 0.000 0.440 648 N N 1.040 119.781 118.700 0.068 0.000 2.372 648 N HA 0.607 5.347 4.740 0.000 0.000 0.285 648 N C -1.559 174.059 175.510 0.179 0.000 1.008 648 N CA -0.129 52.998 53.050 0.128 0.000 0.880 648 N CB 2.100 40.653 38.487 0.110 0.000 1.239 648 N HN 0.334 nan 8.380 nan 0.000 0.484 649 V N 2.548 122.565 119.914 0.172 0.000 2.588 649 V HA 0.287 4.407 4.120 0.000 0.000 0.304 649 V C -0.026 176.036 176.094 -0.054 0.000 1.042 649 V CA -0.805 61.537 62.300 0.069 0.000 0.877 649 V CB 1.942 33.775 31.823 0.018 0.000 0.996 649 V HN 0.578 nan 8.190 nan 0.000 0.425 650 Q N 4.252 123.865 119.800 -0.312 0.000 2.349 650 Q HA 0.524 4.864 4.340 0.000 0.000 0.254 650 Q C -1.109 174.704 176.000 -0.311 0.000 0.980 650 Q CA -0.488 54.915 55.803 -0.667 0.000 0.924 650 Q CB 0.967 29.061 28.738 -1.073 0.000 1.209 650 Q HN 0.698 nan 8.270 nan 0.000 0.445 651 L N 4.480 125.575 121.223 -0.213 0.000 2.367 651 L HA 0.210 4.550 4.340 0.000 0.000 0.275 651 L C 0.744 177.533 176.870 -0.134 0.000 1.129 651 L CA 0.246 55.012 54.840 -0.123 0.000 0.839 651 L CB 0.617 42.643 42.059 -0.056 0.000 1.133 651 L HN 0.716 nan 8.230 nan 0.000 0.453 652 K N 1.305 121.635 120.400 -0.116 0.000 2.554 652 K HA 0.141 4.461 4.320 0.000 0.000 0.211 652 K C 0.299 176.835 176.600 -0.106 0.000 1.226 652 K CA -0.267 55.949 56.287 -0.118 0.000 1.025 652 K CB 0.673 33.107 32.500 -0.110 0.000 1.021 652 K HN 0.820 nan 8.250 nan 0.000 0.600 653 C N -0.329 118.920 119.300 -0.086 0.000 2.640 653 C HA 0.501 4.961 4.460 0.000 0.000 0.330 653 C C 0.967 175.910 174.990 -0.078 0.000 1.416 653 C CA -0.780 58.197 59.018 -0.069 0.000 2.396 653 C CB 0.970 28.681 27.740 -0.049 0.000 2.330 653 C HN 0.159 nan 8.230 nan 0.000 0.704 654 S N -0.665 115.001 115.700 -0.058 0.000 2.549 654 S HA 0.718 5.188 4.470 0.000 0.000 0.297 654 S C -0.900 173.705 174.600 0.009 0.000 1.115 654 S CA -0.478 57.693 58.200 -0.049 0.000 1.059 654 S CB 0.899 64.070 63.200 -0.047 0.000 1.046 654 S HN 0.832 nan 8.310 nan 0.000 0.506 655 V N 4.428 124.385 119.914 0.071 0.000 2.577 655 V HA 0.536 4.656 4.120 0.000 0.000 0.303 655 V C -0.759 175.412 176.094 0.128 0.000 1.042 655 V CA -0.643 61.724 62.300 0.112 0.000 0.872 655 V CB 1.777 33.704 31.823 0.174 0.000 0.998 655 V HN 0.723 nan 8.190 nan 0.000 0.423 656 V N 6.031 126.003 119.914 0.096 0.000 2.555 656 V HA 0.570 4.691 4.120 0.000 0.000 0.302 656 V C -0.341 175.817 176.094 0.106 0.000 1.038 656 V CA -0.504 61.855 62.300 0.097 0.000 0.887 656 V CB 2.073 33.945 31.823 0.081 0.000 0.991 656 V HN 0.696 nan 8.190 nan 0.000 0.434 657 I N 5.919 126.548 120.570 0.099 0.000 2.410 657 I HA 0.524 4.694 4.170 0.000 0.000 0.286 657 I C -0.626 175.545 176.117 0.091 0.000 1.009 657 I CA -0.217 61.144 61.300 0.100 0.000 1.111 657 I CB 1.281 39.328 38.000 0.078 0.000 1.262 657 I HN 0.350 nan 8.210 nan 0.000 0.443 658 L N 4.939 126.224 121.223 0.103 0.000 2.257 658 L HA 0.588 4.928 4.340 0.000 0.000 0.257 658 L C -0.211 176.698 176.870 0.065 0.000 1.033 658 L CA -0.948 53.942 54.840 0.084 0.000 0.835 658 L CB 1.767 43.890 42.059 0.107 0.000 1.398 658 L HN 0.447 nan 8.230 nan 0.000 0.429 659 N N 1.286 120.013 118.700 0.045 0.000 2.800 659 N HA 0.255 4.995 4.740 0.000 0.000 0.240 659 N C -0.598 174.924 175.510 0.019 0.000 1.096 659 N CA -0.265 52.803 53.050 0.030 0.000 0.877 659 N CB 0.925 39.431 38.487 0.033 0.000 1.138 659 N HN 0.434 nan 8.380 nan 0.000 0.509 660 L N 1.699 122.923 121.223 0.002 0.000 2.741 660 L HA 0.284 4.624 4.340 0.000 0.000 0.237 660 L C 0.663 177.531 176.870 -0.005 0.000 1.178 660 L CA 0.194 55.021 54.840 -0.021 0.000 0.973 660 L CB -0.566 41.432 42.059 -0.102 0.000 1.255 660 L HN 0.419 nan 8.230 nan 0.000 0.498 661 Q N -0.304 119.494 119.800 -0.003 0.000 2.255 661 Q HA 0.045 4.385 4.340 0.000 0.000 0.280 661 Q C 0.534 176.538 176.000 0.005 0.000 1.068 661 Q CA 0.134 55.931 55.803 -0.010 0.000 0.911 661 Q CB 0.383 29.105 28.738 -0.028 0.000 1.157 661 Q HN 0.115 nan 8.270 nan 0.000 0.380 662 S N 3.993 119.698 115.700 0.008 0.000 4.085 662 S HA 0.181 4.651 4.470 0.000 0.000 0.189 662 S C -0.130 174.453 174.600 -0.030 0.000 1.392 662 S CA 0.027 58.232 58.200 0.008 0.000 0.972 662 S CB -0.423 62.786 63.200 0.015 0.000 1.482 662 S HN 0.356 nan 8.310 nan 0.000 0.446 663 L N 0.424 121.617 121.223 -0.049 0.000 2.333 663 L HA 0.566 4.906 4.340 0.000 0.000 0.263 663 L C 0.125 176.921 176.870 -0.124 0.000 1.014 663 L CA -1.078 53.685 54.840 -0.128 0.000 0.820 663 L CB 1.565 43.532 42.059 -0.153 0.000 1.352 663 L HN 0.036 nan 8.230 nan 0.000 0.421 664 V N 1.632 121.356 119.914 -0.317 0.000 2.599 664 V HA 0.001 4.121 4.120 0.000 0.000 0.300 664 V C -0.331 175.719 176.094 -0.074 0.000 1.034 664 V CA -0.186 61.949 62.300 -0.275 0.000 1.115 664 V CB 0.994 32.178 31.823 -1.066 0.000 0.934 664 V HN 0.874 nan 8.190 nan 0.000 0.485 665 D N 4.266 124.630 120.400 -0.059 0.000 2.360 665 D HA 0.129 4.769 4.640 0.000 0.000 0.242 665 D C 0.849 177.058 176.300 -0.152 0.000 1.184 665 D CA -0.188 53.799 54.000 -0.022 0.000 0.930 665 D CB 0.570 41.335 40.800 -0.058 0.000 1.161 665 D HN 0.632 nan 8.370 nan 0.000 0.447 666 Q N -0.102 119.442 119.800 -0.427 0.000 2.112 666 Q HA -0.230 4.110 4.340 0.000 0.000 0.206 666 Q C 1.969 177.749 176.000 -0.366 0.000 0.987 666 Q CA 1.218 56.560 55.803 -0.768 0.000 0.858 666 Q CB -0.228 27.999 28.738 -0.851 0.000 0.905 666 Q HN 0.378 nan 8.270 nan 0.000 0.420 667 R N 0.687 121.032 120.500 -0.259 0.000 2.070 667 R HA -0.064 4.276 4.340 0.000 0.000 0.232 667 R C 2.488 178.687 176.300 -0.168 0.000 1.138 667 R CA 1.826 57.821 56.100 -0.175 0.000 0.936 667 R CB -0.647 29.571 30.300 -0.137 0.000 0.839 667 R HN 0.135 nan 8.270 nan 0.000 0.429 668 S N 0.366 115.913 115.700 -0.255 0.000 2.387 668 S HA -0.208 4.262 4.470 0.000 0.000 0.230 668 S C 2.004 176.491 174.600 -0.188 0.000 1.035 668 S CA 1.237 59.255 58.200 -0.303 0.000 1.014 668 S CB -0.483 62.279 63.200 -0.730 0.000 0.836 668 S HN 0.520 nan 8.310 nan 0.000 0.466 669 A N 2.023 124.739 122.820 -0.173 0.000 1.883 669 A HA -0.135 4.185 4.320 0.000 0.000 0.217 669 A C 2.385 180.013 177.584 0.073 0.000 1.186 669 A CA 2.076 54.092 52.037 -0.034 0.000 0.624 669 A CB -1.041 18.028 19.000 0.114 0.000 0.822 669 A HN 0.650 nan 8.150 nan 0.000 0.444 670 S N -0.571 115.165 115.700 0.060 0.000 2.447 670 S HA -0.003 4.468 4.470 0.000 0.000 0.233 670 S C 1.688 176.343 174.600 0.090 0.000 1.006 670 S CA 1.337 59.598 58.200 0.102 0.000 0.957 670 S CB -0.514 62.710 63.200 0.040 0.000 0.773 670 S HN 0.489 nan 8.310 nan 0.000 0.507 671 I N 0.452 121.048 120.570 0.043 0.000 2.731 671 I HA 0.121 4.291 4.170 0.000 0.000 0.260 671 I C 2.156 178.312 176.117 0.064 0.000 1.138 671 I CA 0.550 61.873 61.300 0.040 0.000 1.461 671 I CB -0.090 37.910 38.000 -0.000 0.000 1.128 671 I HN 0.244 nan 8.210 nan 0.000 0.438 672 I N -0.391 120.213 120.570 0.056 0.000 2.235 672 I HA -0.227 3.943 4.170 0.000 0.000 0.241 672 I C 2.305 178.513 176.117 0.152 0.000 1.085 672 I CA 1.458 62.791 61.300 0.055 0.000 1.378 672 I CB -0.415 37.595 38.000 0.017 0.000 1.076 672 I HN 0.300 nan 8.210 nan 0.000 0.415 673 W N 2.201 123.545 121.300 0.074 0.000 2.308 673 W HA -0.180 4.480 4.660 0.000 0.000 0.301 673 W C -0.325 176.193 176.519 -0.002 0.000 1.220 673 W CA 0.545 57.894 57.345 0.007 0.000 1.240 673 W CB -1.331 28.166 29.460 0.061 0.000 1.142 673 W HN 0.186 nan 8.180 nan 0.000 0.521 674 P HA -0.075 nan 4.420 nan 0.000 0.229 674 P C 1.395 178.758 177.300 0.106 0.000 1.160 674 P CA 1.308 64.497 63.100 0.149 0.000 0.777 674 P CB 0.093 31.865 31.700 0.120 0.000 0.814 675 S N -0.655 115.112 115.700 0.112 0.000 2.493 675 S HA -0.035 4.435 4.470 0.000 0.000 0.243 675 S C 0.926 175.561 174.600 0.058 0.000 0.991 675 S CA 0.391 58.634 58.200 0.071 0.000 0.957 675 S CB -0.831 62.406 63.200 0.061 0.000 0.756 675 S HN 0.088 nan 8.310 nan 0.000 0.521 676 L N 2.238 123.504 121.223 0.073 0.000 2.275 676 L HA 0.382 4.722 4.340 0.000 0.000 0.288 676 L C 0.323 177.209 176.870 0.026 0.000 1.046 676 L CA -0.840 54.023 54.840 0.039 0.000 0.805 676 L CB 1.019 43.098 42.059 0.033 0.000 1.193 676 L HN -0.124 nan 8.230 nan 0.000 0.426 677 K N 2.048 122.457 120.400 0.016 0.000 2.978 677 K HA 0.065 4.386 4.320 0.000 0.000 0.261 677 K C 0.198 176.803 176.600 0.007 0.000 1.181 677 K CA 0.039 56.335 56.287 0.015 0.000 1.164 677 K CB -0.275 32.233 32.500 0.013 0.000 1.331 677 K HN 0.430 nan 8.250 nan 0.000 0.266 678 S N 0.558 116.258 115.700 -0.001 0.000 2.480 678 S HA 0.251 4.721 4.470 0.000 0.000 0.286 678 S C 1.120 175.717 174.600 -0.005 0.000 1.180 678 S CA -0.671 57.519 58.200 -0.017 0.000 1.075 678 S CB 0.945 64.108 63.200 -0.062 0.000 0.996 678 S HN 0.390 nan 8.310 nan 0.000 0.487 679 R N 2.518 123.021 120.500 0.005 0.000 2.127 679 R HA 0.159 4.499 4.340 0.000 0.000 0.217 679 R C 0.039 176.348 176.300 0.015 0.000 1.074 679 R CA 0.817 56.926 56.100 0.016 0.000 0.991 679 R CB 0.113 30.429 30.300 0.027 0.000 0.895 679 R HN 0.497 nan 8.270 nan 0.000 0.450 680 K N 0.665 121.068 120.400 0.005 0.000 2.375 680 K HA 0.483 4.803 4.320 0.000 0.000 0.249 680 K C -0.922 175.643 176.600 -0.059 0.000 0.942 680 K CA -0.525 55.767 56.287 0.008 0.000 0.806 680 K CB 2.784 35.325 32.500 0.068 0.000 1.227 680 K HN -0.118 nan 8.250 nan 0.000 0.430 681 I N 2.510 123.046 120.570 -0.057 0.000 2.439 681 I HA 0.232 4.402 4.170 0.000 0.000 0.285 681 I C -0.907 175.171 176.117 -0.066 0.000 1.021 681 I CA -1.120 60.099 61.300 -0.136 0.000 1.091 681 I CB 2.017 39.938 38.000 -0.133 0.000 1.242 681 I HN 0.218 nan 8.210 nan 0.000 0.439 682 V N 7.179 127.026 119.914 -0.112 0.000 2.394 682 V HA 0.438 4.558 4.120 0.000 0.000 0.282 682 V C 0.157 176.248 176.094 -0.005 0.000 1.031 682 V CA -0.530 61.752 62.300 -0.030 0.000 0.881 682 V CB 1.571 33.313 31.823 -0.136 0.000 0.982 682 V HN 0.470 nan 8.190 nan 0.000 0.451 683 L N 4.202 125.473 121.223 0.079 0.000 2.334 683 L HA 0.598 4.939 4.340 0.000 0.000 0.275 683 L C 0.864 177.829 176.870 0.159 0.000 1.036 683 L CA -0.214 54.688 54.840 0.102 0.000 0.807 683 L CB 1.914 44.036 42.059 0.105 0.000 1.231 683 L HN 0.819 nan 8.230 nan 0.000 0.438 684 S N 1.884 117.678 115.700 0.157 0.000 2.495 684 S HA 0.757 5.227 4.470 0.000 0.000 0.273 684 S C 0.680 175.351 174.600 0.118 0.000 1.156 684 S CA -0.026 58.280 58.200 0.176 0.000 1.032 684 S CB 0.990 64.298 63.200 0.180 0.000 1.160 684 S HN 1.076 nan 8.310 nan 0.000 0.489 685 A N 0.736 123.612 122.820 0.093 0.000 5.754 685 A HA -0.101 4.219 4.320 0.000 0.000 0.334 685 A C -2.653 174.963 177.584 0.055 0.000 1.792 685 A CA 0.838 52.912 52.037 0.061 0.000 0.815 685 A CB -2.982 16.054 19.000 0.059 0.000 1.351 685 A HN 0.778 nan 8.150 nan 0.000 0.418 686 P HA 0.434 nan 4.420 nan 0.000 0.285 686 P C 0.146 177.477 177.300 0.052 0.000 1.269 686 P CA -0.573 62.552 63.100 0.041 0.000 0.844 686 P CB 0.868 32.586 31.700 0.029 0.000 1.094 687 K N 0.829 121.259 120.400 0.050 0.000 2.009 687 K HA -0.227 4.093 4.320 0.000 0.000 0.210 687 K C 1.911 178.544 176.600 0.055 0.000 1.049 687 K CA 1.793 58.113 56.287 0.056 0.000 0.929 687 K CB -0.384 32.145 32.500 0.048 0.000 0.714 687 K HN 0.591 nan 8.250 nan 0.000 0.440 688 Q N 0.980 120.807 119.800 0.045 0.000 2.366 688 Q HA -0.221 4.119 4.340 0.000 0.000 0.214 688 Q C 1.884 177.914 176.000 0.051 0.000 0.994 688 Q CA 1.982 57.811 55.803 0.043 0.000 0.909 688 Q CB -0.869 27.890 28.738 0.034 0.000 0.918 688 Q HN 0.634 nan 8.270 nan 0.000 0.436 689 I N -3.168 117.436 120.570 0.057 0.000 3.854 689 I HA 0.109 4.279 4.170 0.000 0.000 0.312 689 I C 0.158 176.327 176.117 0.087 0.000 1.273 689 I CA -0.461 60.878 61.300 0.064 0.000 1.298 689 I CB 0.185 38.216 38.000 0.052 0.000 1.071 689 I HN -0.127 nan 8.210 nan 0.000 0.428 690 Q N 3.413 123.268 119.800 0.091 0.000 2.281 690 Q HA 0.103 4.443 4.340 0.000 0.000 0.267 690 Q C -0.549 175.529 176.000 0.131 0.000 1.053 690 Q CA 0.175 56.049 55.803 0.119 0.000 0.905 690 Q CB 0.313 29.116 28.738 0.109 0.000 1.195 690 Q HN 0.332 nan 8.270 nan 0.000 0.398 691 N N 3.512 122.323 118.700 0.184 0.000 2.355 691 N HA -0.140 4.601 4.740 0.000 0.000 0.282 691 N C 1.207 176.780 175.510 0.104 0.000 1.374 691 N CA 0.164 53.308 53.050 0.157 0.000 0.929 691 N CB 0.561 39.172 38.487 0.207 0.000 1.278 691 N HN 0.367 nan 8.380 nan 0.000 0.491 692 E N 2.457 122.701 120.200 0.073 0.000 2.130 692 E HA -0.311 4.039 4.350 0.000 0.000 0.196 692 E C 1.064 177.689 176.600 0.042 0.000 0.998 692 E CA 1.317 57.750 56.400 0.054 0.000 0.806 692 E CB -0.301 29.424 29.700 0.041 0.000 0.738 692 E HN 0.748 nan 8.360 nan 0.000 0.459 693 E N 1.253 121.469 120.200 0.026 0.000 2.007 693 E HA -0.133 4.217 4.350 0.000 0.000 0.203 693 E C 2.267 178.873 176.600 0.010 0.000 1.020 693 E CA 1.933 58.335 56.400 0.004 0.000 0.845 693 E CB -0.434 29.248 29.700 -0.029 0.000 0.779 693 E HN 0.364 nan 8.360 nan 0.000 0.466 694 I N 0.512 121.086 120.570 0.007 0.000 2.399 694 I HA -0.294 3.876 4.170 0.000 0.000 0.254 694 I C 2.127 178.290 176.117 0.076 0.000 1.146 694 I CA 1.381 62.701 61.300 0.033 0.000 1.412 694 I CB -0.471 37.559 38.000 0.050 0.000 1.076 694 I HN 0.221 nan 8.210 nan 0.000 0.432 695 T N 0.790 115.393 114.554 0.081 0.000 2.746 695 T HA -0.155 4.195 4.350 0.000 0.000 0.267 695 T C 2.117 176.854 174.700 0.061 0.000 1.039 695 T CA 1.391 63.541 62.100 0.083 0.000 1.142 695 T CB -0.283 68.632 68.868 0.077 0.000 0.866 695 T HN 0.506 nan 8.240 nan 0.000 0.444 696 A N 2.192 125.039 122.820 0.046 0.000 1.842 696 A HA -0.230 4.091 4.320 0.000 0.000 0.217 696 A C 2.208 179.813 177.584 0.036 0.000 1.206 696 A CA 2.049 54.106 52.037 0.034 0.000 0.630 696 A CB -0.707 18.308 19.000 0.024 0.000 0.839 696 A HN 0.476 nan 8.150 nan 0.000 0.447 697 K N -0.613 119.807 120.400 0.034 0.000 2.077 697 K HA -0.222 4.098 4.320 0.000 0.000 0.213 697 K C 1.956 178.585 176.600 0.049 0.000 1.051 697 K CA 1.880 58.188 56.287 0.035 0.000 0.929 697 K CB -0.572 31.946 32.500 0.030 0.000 0.715 697 K HN 0.529 nan 8.250 nan 0.000 0.451 698 L N 0.545 121.808 121.223 0.067 0.000 2.005 698 L HA -0.161 4.179 4.340 0.000 0.000 0.207 698 L C 2.417 179.321 176.870 0.057 0.000 1.072 698 L CA 1.097 55.983 54.840 0.077 0.000 0.744 698 L CB -0.455 41.666 42.059 0.103 0.000 0.895 698 L HN 0.181 nan 8.230 nan 0.000 0.433 699 I N 0.030 120.630 120.570 0.050 0.000 2.335 699 I HA -0.336 3.835 4.170 0.000 0.000 0.251 699 I C 2.679 178.816 176.117 0.033 0.000 1.129 699 I CA 1.335 62.659 61.300 0.039 0.000 1.402 699 I CB -0.354 37.667 38.000 0.035 0.000 1.069 699 I HN 0.302 nan 8.210 nan 0.000 0.424 700 K N 1.988 122.408 120.400 0.033 0.000 1.984 700 K HA -0.146 4.174 4.320 0.000 0.000 0.209 700 K C 1.329 177.945 176.600 0.028 0.000 1.046 700 K CA 1.324 57.627 56.287 0.027 0.000 0.934 700 K CB 0.006 32.521 32.500 0.025 0.000 0.717 700 K HN 0.140 nan 8.250 nan 0.000 0.438 701 K N 1.672 122.093 120.400 0.035 0.000 3.120 701 K HA -0.060 4.260 4.320 0.000 0.000 0.275 701 K C -0.033 176.588 176.600 0.034 0.000 0.914 701 K CA 0.317 56.625 56.287 0.036 0.000 1.125 701 K CB -0.571 31.956 32.500 0.045 0.000 1.053 701 K HN 0.307 nan 8.250 nan 0.000 0.450 702 N N 0.905 119.623 118.700 0.029 0.000 2.725 702 N HA -0.200 4.541 4.740 0.000 0.000 0.249 702 N C -1.076 174.451 175.510 0.028 0.000 1.103 702 N CA 0.625 53.690 53.050 0.026 0.000 0.707 702 N CB -1.056 37.445 38.487 0.023 0.000 1.043 702 N HN 0.344 nan 8.380 nan 0.000 0.553 703 I N 0.606 121.195 120.570 0.033 0.000 2.354 703 I HA 0.154 4.324 4.170 0.000 0.000 0.292 703 I C 0.690 176.825 176.117 0.031 0.000 0.989 703 I CA -0.746 60.573 61.300 0.031 0.000 1.188 703 I CB 1.498 39.521 38.000 0.039 0.000 1.342 703 I HN 0.171 nan 8.210 nan 0.000 0.457 704 E N 6.201 126.418 120.200 0.028 0.000 2.257 704 E HA 0.271 4.621 4.350 0.000 0.000 0.278 704 E C -1.347 175.276 176.600 0.038 0.000 1.049 704 E CA -0.405 56.014 56.400 0.032 0.000 0.876 704 E CB 1.075 30.795 29.700 0.033 0.000 1.035 704 E HN 0.344 nan 8.360 nan 0.000 0.419 705 V N 5.833 125.773 119.914 0.043 0.000 2.347 705 V HA 0.193 4.313 4.120 0.000 0.000 0.280 705 V C -0.309 175.823 176.094 0.063 0.000 1.021 705 V CA -0.790 61.541 62.300 0.052 0.000 0.847 705 V CB 1.581 33.438 31.823 0.056 0.000 0.990 705 V HN 0.500 nan 8.190 nan 0.000 0.444 706 V N 5.245 125.212 119.914 0.089 0.000 2.333 706 V HA 0.343 4.463 4.120 0.000 0.000 0.274 706 V C 0.325 176.491 176.094 0.120 0.000 1.028 706 V CA -0.771 61.595 62.300 0.110 0.000 0.851 706 V CB 1.121 33.061 31.823 0.194 0.000 1.000 706 V HN 0.791 nan 8.190 nan 0.000 0.456 707 N N 5.747 124.502 118.700 0.092 0.000 2.402 707 N HA 0.260 5.001 4.740 0.000 0.000 0.252 707 N C -0.075 175.499 175.510 0.106 0.000 1.118 707 N CA -0.333 52.774 53.050 0.095 0.000 0.945 707 N CB 1.005 39.534 38.487 0.070 0.000 1.147 707 N HN 0.499 nan 8.380 nan 0.000 0.495 708 M N 3.391 123.079 119.600 0.146 0.000 2.248 708 M HA 0.187 4.667 4.480 0.000 0.000 0.337 708 M C -1.811 174.546 176.300 0.095 0.000 1.121 708 M CA -1.251 54.145 55.300 0.160 0.000 1.155 708 M CB -0.052 32.688 32.600 0.234 0.000 1.514 708 M HN 0.262 nan 8.290 nan 0.000 0.452 709 P HA 0.497 nan 4.420 nan 0.000 0.286 709 P C -1.205 176.105 177.300 0.018 0.000 1.292 709 P CA -0.671 62.450 63.100 0.035 0.000 0.842 709 P CB 1.187 32.901 31.700 0.022 0.000 1.207 710 L N 1.226 122.449 121.223 -0.000 0.000 2.307 710 L HA 0.309 4.649 4.340 0.000 0.000 0.282 710 L C 0.742 177.595 176.870 -0.029 0.000 1.051 710 L CA -0.491 54.336 54.840 -0.022 0.000 0.804 710 L CB -0.070 41.971 42.059 -0.031 0.000 1.197 710 L HN 0.442 nan 8.230 nan 0.000 0.431 711 N N 1.761 120.437 118.700 -0.040 0.000 2.721 711 N HA -0.217 4.524 4.740 0.000 0.000 0.249 711 N C -0.422 175.073 175.510 -0.024 0.000 1.072 711 N CA 1.030 54.065 53.050 -0.025 0.000 0.710 711 N CB -0.762 37.721 38.487 -0.006 0.000 0.993 711 N HN 0.583 nan 8.380 nan 0.000 0.547 712 K N 0.783 121.168 120.400 -0.026 0.000 2.545 712 K HA 0.369 4.689 4.320 0.000 0.000 0.252 712 K C 0.184 176.779 176.600 -0.008 0.000 0.948 712 K CA -0.581 55.696 56.287 -0.017 0.000 0.827 712 K CB 1.101 33.595 32.500 -0.010 0.000 1.128 712 K HN 0.043 nan 8.250 nan 0.000 0.429 713 I N 3.220 123.785 120.570 -0.009 0.000 2.872 713 I HA -0.022 4.148 4.170 0.000 0.000 0.291 713 I C -0.178 175.962 176.117 0.039 0.000 1.216 713 I CA -0.033 61.277 61.300 0.016 0.000 1.424 713 I CB 0.741 38.745 38.000 0.007 0.000 1.351 713 I HN 0.227 nan 8.210 nan 0.000 0.592 714 V N 5.491 125.474 119.914 0.115 0.000 2.532 714 V HA 0.174 4.294 4.120 0.000 0.000 0.294 714 V C -0.072 176.069 176.094 0.078 0.000 1.036 714 V CA -0.748 61.586 62.300 0.056 0.000 0.876 714 V CB 1.546 33.427 31.823 0.096 0.000 1.012 714 V HN 0.729 nan 8.190 nan 0.000 0.432 715 E N 3.804 123.951 120.200 -0.087 0.000 2.290 715 E HA 0.457 4.808 4.350 0.000 0.000 0.277 715 E C -1.402 175.020 176.600 -0.296 0.000 1.035 715 E CA -0.147 56.200 56.400 -0.088 0.000 0.873 715 E CB 0.644 30.288 29.700 -0.093 0.000 1.029 715 E HN 0.465 nan 8.360 nan 0.000 0.419 716 F N 1.593 121.300 119.950 -0.405 0.000 2.613 716 F HA 0.448 4.976 4.527 0.000 0.000 0.342 716 F C 0.629 176.138 175.800 -0.484 0.000 1.066 716 F CA -0.635 57.068 58.000 -0.496 0.000 1.002 716 F CB 1.865 40.385 39.000 -0.800 0.000 1.319 716 F HN 0.355 nan 8.300 nan 0.000 0.495 717 S N 0.000 115.632 115.700 -0.113 0.000 2.498 717 S HA 0.000 4.470 4.470 0.000 0.000 0.327 717 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 717 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 717 S HN 0.000 nan 8.310 nan 0.000 0.517