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 1gp5_1_A DATA FIRST_RESID 2 DATA SEQUENCE VAVERVESLA KSGIISIPKE YIRPKEELES INDVFLEEKK EDGPQVPTID DATA SEQUENCE LKNIESDDEK IRENCIEELK KASLDWGVMH LINHGIPADL MERVKKAGEE DATA SEQUENCE FFSLSVEEKE KYANDQATGK IQGYGSKLAN NASGQLEWED YFFHLAYPEE DATA SEQUENCE KRDLSIWPKT PSDYIEATSE YAKCLRLLAT KVFKALSVGL GLEPDRLEKE DATA SEQUENCE VGGLEELLLQ MKINYYPKCP QPELALGVEA HTDVSALTFI LHNMVPGLQL DATA SEQUENCE FYEGKWVTAK CVPDSIVMHI GDTLEILSNG KYKSILHRGL VNKEKVRISW DATA SEQUENCE AVFCEPPKDK IVLKPLPEMV SVESPAKFPP RTFAQHIEHK LFGKEQE 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.089 176.094 -0.008 0.000 1.182 2 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 2 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 3 A N 2.115 124.930 122.820 -0.008 0.000 2.306 3 A HA 0.934 5.253 4.320 -0.002 0.000 0.330 3 A C -0.437 177.140 177.584 -0.012 0.000 1.146 3 A CA -0.776 51.257 52.037 -0.006 0.000 0.827 3 A CB 1.781 20.780 19.000 -0.002 0.000 1.178 3 A HN 1.824 nan 8.150 nan 0.000 0.490 4 V N 2.834 122.742 119.914 -0.011 0.000 2.313 4 V HA 0.310 4.428 4.120 -0.002 0.000 0.278 4 V C -0.248 175.834 176.094 -0.019 0.000 1.017 4 V CA -0.390 61.898 62.300 -0.021 0.000 0.823 4 V CB 0.972 32.786 31.823 -0.014 0.000 1.010 4 V HN 0.874 nan 8.190 nan 0.000 0.443 5 E N 4.818 125.001 120.200 -0.029 0.000 2.145 5 E HA 0.486 4.834 4.350 -0.002 0.000 0.270 5 E C -0.711 175.856 176.600 -0.056 0.000 0.906 5 E CA -0.785 55.601 56.400 -0.024 0.000 0.761 5 E CB 1.847 31.549 29.700 0.004 0.000 1.116 5 E HN 0.426 nan 8.360 nan 0.000 0.408 6 R N 2.124 122.588 120.500 -0.059 0.000 2.532 6 R HA 0.259 4.598 4.340 -0.002 0.000 0.295 6 R C 1.177 177.400 176.300 -0.129 0.000 0.968 6 R CA -0.625 55.419 56.100 -0.094 0.000 0.916 6 R CB 1.094 31.381 30.300 -0.021 0.000 1.124 6 R HN 0.260 nan 8.270 nan 0.000 0.463 7 V N 1.721 121.511 119.914 -0.208 0.000 2.490 7 V HA -0.220 3.898 4.120 -0.002 0.000 0.250 7 V C 2.323 178.207 176.094 -0.349 0.000 1.061 7 V CA 1.798 63.830 62.300 -0.446 0.000 1.064 7 V CB -0.413 31.015 31.823 -0.658 0.000 0.670 7 V HN 0.757 nan 8.190 nan 0.000 0.461 8 E N 0.366 120.506 120.200 -0.101 0.000 2.077 8 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 8 E C 2.366 178.968 176.600 0.003 0.000 0.989 8 E CA 1.662 58.085 56.400 0.039 0.000 0.800 8 E CB -0.045 29.760 29.700 0.175 0.000 0.746 8 E HN 0.642 nan 8.360 nan 0.000 0.452 9 S N 0.896 116.587 115.700 -0.015 0.000 2.356 9 S HA -0.181 4.288 4.470 -0.002 0.000 0.223 9 S C 1.884 176.467 174.600 -0.030 0.000 1.032 9 S CA 0.919 59.113 58.200 -0.010 0.000 1.005 9 S CB -0.331 62.864 63.200 -0.007 0.000 0.867 9 S HN 0.220 nan 8.310 nan 0.000 0.449 10 L N 1.964 123.132 121.223 -0.091 0.000 2.042 10 L HA -0.034 4.305 4.340 -0.002 0.000 0.210 10 L C 2.360 179.213 176.870 -0.029 0.000 1.076 10 L CA 1.848 56.627 54.840 -0.101 0.000 0.749 10 L CB -0.941 40.962 42.059 -0.260 0.000 0.893 10 L HN 0.283 nan 8.230 nan 0.000 0.432 11 A N -0.998 121.800 122.820 -0.037 0.000 2.121 11 A HA -0.065 4.254 4.320 -0.002 0.000 0.218 11 A C 2.281 179.924 177.584 0.098 0.000 1.154 11 A CA 1.833 53.943 52.037 0.122 0.000 0.679 11 A CB -0.753 18.341 19.000 0.156 0.000 0.795 11 A HN 0.438 nan 8.150 nan 0.000 0.458 12 K N -0.186 120.248 120.400 0.057 0.000 2.358 12 K HA 0.246 4.564 4.320 -0.002 0.000 0.200 12 K C 1.618 178.242 176.600 0.039 0.000 1.030 12 K CA 1.002 57.321 56.287 0.052 0.000 1.097 12 K CB -0.869 31.659 32.500 0.048 0.000 0.862 12 K HN 0.791 nan 8.250 nan 0.000 0.534 13 S N -1.376 114.344 115.700 0.033 0.000 2.547 13 S HA 0.264 4.733 4.470 -0.002 0.000 0.235 13 S C 1.975 176.594 174.600 0.031 0.000 0.980 13 S CA 1.064 59.280 58.200 0.027 0.000 0.941 13 S CB -0.254 62.959 63.200 0.022 0.000 0.763 13 S HN 1.522 nan 8.310 nan 0.000 0.532 14 G N 2.104 110.928 108.800 0.039 0.000 2.399 14 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.216 14 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.216 14 G C 0.310 175.232 174.900 0.037 0.000 1.096 14 G CA -0.305 44.816 45.100 0.035 0.000 0.650 14 G HN 1.310 nan 8.290 nan 0.000 0.512 15 I N -0.313 120.281 120.570 0.039 0.000 3.221 15 I HA 0.233 4.402 4.170 -0.002 0.000 0.337 15 I C 1.713 177.850 176.117 0.034 0.000 1.175 15 I CA 1.275 62.598 61.300 0.039 0.000 1.488 15 I CB 0.091 38.122 38.000 0.051 0.000 1.280 15 I HN 0.920 nan 8.210 nan 0.000 0.533 16 I N 3.714 124.296 120.570 0.019 0.000 4.018 16 I HA 0.322 4.491 4.170 -0.002 0.000 0.337 16 I C 1.042 177.155 176.117 -0.008 0.000 1.327 16 I CA 0.800 62.103 61.300 0.005 0.000 1.100 16 I CB -0.267 37.735 38.000 0.003 0.000 1.025 16 I HN 0.796 nan 8.210 nan 0.000 0.396 17 S N 0.859 116.560 115.700 0.003 0.000 2.538 17 S HA 0.741 5.209 4.470 -0.002 0.000 0.288 17 S C -0.452 174.156 174.600 0.014 0.000 1.108 17 S CA -0.519 57.678 58.200 -0.004 0.000 0.971 17 S CB 1.218 64.421 63.200 0.005 0.000 1.041 17 S HN 0.839 nan 8.310 nan 0.000 0.483 18 I N 2.107 122.675 120.570 -0.003 0.000 2.581 18 I HA 0.593 4.762 4.170 -0.002 0.000 0.288 18 I C -2.474 173.709 176.117 0.110 0.000 1.047 18 I CA -2.188 59.139 61.300 0.044 0.000 1.374 18 I CB 0.164 38.146 38.000 -0.030 0.000 1.423 18 I HN 0.348 nan 8.210 nan 0.000 0.549 19 P HA 0.109 nan 4.420 nan 0.000 0.268 19 P C 0.596 178.043 177.300 0.246 0.000 1.208 19 P CA 0.117 63.354 63.100 0.229 0.000 0.777 19 P CB 0.593 32.493 31.700 0.334 0.000 0.875 20 K N 1.736 122.228 120.400 0.152 0.000 2.152 20 K HA -0.204 4.114 4.320 -0.002 0.000 0.206 20 K C 1.612 178.267 176.600 0.093 0.000 1.048 20 K CA 1.843 58.191 56.287 0.101 0.000 0.933 20 K CB -1.323 31.210 32.500 0.057 0.000 0.721 20 K HN 0.557 nan 8.250 nan 0.000 0.447 21 E N -0.739 119.516 120.200 0.091 0.000 2.338 21 E HA -0.051 4.298 4.350 -0.002 0.000 0.197 21 E C 1.065 177.573 176.600 -0.155 0.000 1.007 21 E CA 0.932 57.294 56.400 -0.064 0.000 0.849 21 E CB -0.244 29.354 29.700 -0.170 0.000 0.774 21 E HN 0.837 nan 8.360 nan 0.000 0.506 22 Y N -0.587 119.762 120.300 0.081 0.000 2.458 22 Y HA 0.279 4.827 4.550 -0.003 0.000 0.256 22 Y C 0.428 176.362 175.900 0.057 0.000 1.159 22 Y CA -0.348 57.821 58.100 0.115 0.000 1.261 22 Y CB 0.354 38.964 38.460 0.250 0.000 1.119 22 Y HN -0.093 nan 8.280 nan 0.000 0.524 23 I N 2.201 122.855 120.570 0.140 0.000 2.371 23 I HA 0.151 4.320 4.170 -0.002 0.000 0.290 23 I C 0.090 176.220 176.117 0.023 0.000 1.028 23 I CA -0.773 60.566 61.300 0.064 0.000 1.345 23 I CB 0.531 38.557 38.000 0.043 0.000 1.407 23 I HN -0.057 nan 8.210 nan 0.000 0.501 24 R N 5.882 126.384 120.500 0.003 0.000 2.707 24 R HA 0.323 4.661 4.340 -0.002 0.000 0.270 24 R C -2.303 173.985 176.300 -0.020 0.000 1.083 24 R CA -2.041 54.048 56.100 -0.019 0.000 1.182 24 R CB -0.647 29.630 30.300 -0.038 0.000 1.084 24 R HN 0.263 nan 8.270 nan 0.000 0.528 25 P HA 0.050 nan 4.420 nan 0.000 0.270 25 P C 0.698 177.986 177.300 -0.019 0.000 1.223 25 P CA 0.317 63.404 63.100 -0.022 0.000 0.785 25 P CB 0.416 32.101 31.700 -0.025 0.000 0.923 26 K N 1.959 122.351 120.400 -0.014 0.000 2.074 26 K HA -0.258 4.061 4.320 -0.002 0.000 0.209 26 K C 1.698 178.293 176.600 -0.008 0.000 1.048 26 K CA 2.279 58.560 56.287 -0.011 0.000 0.926 26 K CB -1.718 30.777 32.500 -0.008 0.000 0.713 26 K HN 0.603 nan 8.250 nan 0.000 0.444 27 E N 0.038 120.234 120.200 -0.007 0.000 2.153 27 E HA -0.134 4.215 4.350 -0.002 0.000 0.194 27 E C 2.019 178.620 176.600 0.002 0.000 0.988 27 E CA 1.414 57.814 56.400 -0.000 0.000 0.811 27 E CB -0.042 29.658 29.700 -0.001 0.000 0.746 27 E HN 0.842 nan 8.360 nan 0.000 0.466 28 E N 0.317 120.510 120.200 -0.012 0.000 2.170 28 E HA -0.059 4.290 4.350 -0.002 0.000 0.191 28 E C 1.766 178.344 176.600 -0.036 0.000 0.981 28 E CA 0.216 56.602 56.400 -0.023 0.000 0.830 28 E CB 0.024 29.698 29.700 -0.043 0.000 0.775 28 E HN 0.215 nan 8.360 nan 0.000 0.470 29 L N 1.050 122.253 121.223 -0.032 0.000 2.127 29 L HA -0.194 4.144 4.340 -0.002 0.000 0.211 29 L C 2.189 179.043 176.870 -0.026 0.000 1.089 29 L CA 1.282 56.099 54.840 -0.038 0.000 0.757 29 L CB -0.370 41.672 42.059 -0.029 0.000 0.899 29 L HN 0.193 nan 8.230 nan 0.000 0.434 30 E N -0.166 120.031 120.200 -0.005 0.000 2.160 30 E HA -0.201 4.147 4.350 -0.002 0.000 0.195 30 E C 2.101 178.716 176.600 0.025 0.000 0.991 30 E CA 1.551 57.959 56.400 0.012 0.000 0.810 30 E CB -0.095 29.621 29.700 0.027 0.000 0.742 30 E HN 0.561 nan 8.360 nan 0.000 0.466 31 S N 0.213 115.929 115.700 0.026 0.000 2.593 31 S HA 0.091 4.559 4.470 -0.002 0.000 0.217 31 S C 0.783 175.365 174.600 -0.030 0.000 0.966 31 S CA -0.208 58.024 58.200 0.053 0.000 0.914 31 S CB -0.151 63.128 63.200 0.132 0.000 0.776 31 S HN 0.046 nan 8.310 nan 0.000 0.523 32 I N 3.113 123.641 120.570 -0.069 0.000 2.304 32 I HA 0.393 4.562 4.170 -0.002 0.000 0.291 32 I C -0.140 175.939 176.117 -0.064 0.000 1.018 32 I CA -0.533 60.705 61.300 -0.104 0.000 1.260 32 I CB 0.596 38.519 38.000 -0.128 0.000 1.390 32 I HN 0.158 nan 8.210 nan 0.000 0.475 33 N N 4.046 122.712 118.700 -0.057 0.000 3.002 33 N HA 0.217 4.955 4.740 -0.002 0.000 0.331 33 N C -0.894 174.584 175.510 -0.052 0.000 1.384 33 N CA -0.668 52.361 53.050 -0.034 0.000 0.780 33 N CB 0.905 39.391 38.487 -0.001 0.000 1.492 33 N HN 0.487 nan 8.380 nan 0.000 0.608 34 D N 1.384 121.769 120.400 -0.024 0.000 2.346 34 D HA -0.009 4.629 4.640 -0.002 0.000 0.260 34 D C 1.121 177.392 176.300 -0.050 0.000 1.252 34 D CA 0.013 54.002 54.000 -0.018 0.000 0.895 34 D CB 1.072 41.899 40.800 0.045 0.000 1.097 34 D HN 0.184 nan 8.370 nan 0.000 0.489 35 V N 5.414 125.229 119.914 -0.164 0.000 2.469 35 V HA -0.258 3.860 4.120 -0.002 0.000 0.251 35 V C 1.700 177.654 176.094 -0.232 0.000 1.064 35 V CA 1.684 63.831 62.300 -0.254 0.000 1.066 35 V CB -0.543 31.022 31.823 -0.430 0.000 0.667 35 V HN 0.571 nan 8.190 nan 0.000 0.461 36 F N -0.698 119.234 119.950 -0.029 0.000 2.259 36 F HA -0.054 4.472 4.527 -0.002 0.000 0.298 36 F C 2.076 177.871 175.800 -0.009 0.000 1.088 36 F CA 1.374 59.362 58.000 -0.020 0.000 1.358 36 F CB -0.158 38.829 39.000 -0.021 0.000 1.040 36 F HN 0.137 nan 8.300 nan 0.000 0.505 37 L N -0.557 120.761 121.223 0.159 0.000 2.131 37 L HA -0.097 4.242 4.340 -0.002 0.000 0.206 37 L C 2.384 179.293 176.870 0.066 0.000 1.087 37 L CA 0.810 55.708 54.840 0.097 0.000 0.767 37 L CB -0.544 41.558 42.059 0.072 0.000 0.917 37 L HN 0.049 nan 8.230 nan 0.000 0.441 38 E N 0.403 120.630 120.200 0.045 0.000 2.110 38 E HA -0.291 4.057 4.350 -0.002 0.000 0.193 38 E C 1.905 178.531 176.600 0.043 0.000 0.988 38 E CA 1.225 57.650 56.400 0.041 0.000 0.804 38 E CB -0.104 29.610 29.700 0.024 0.000 0.745 38 E HN 0.530 nan 8.360 nan 0.000 0.458 39 E N 0.976 121.197 120.200 0.035 0.000 2.204 39 E HA -0.187 4.162 4.350 -0.002 0.000 0.195 39 E C 2.088 178.718 176.600 0.050 0.000 0.990 39 E CA 1.606 58.029 56.400 0.038 0.000 0.821 39 E CB 0.072 29.796 29.700 0.041 0.000 0.750 39 E HN 0.173 nan 8.360 nan 0.000 0.477 40 K N 1.515 121.950 120.400 0.058 0.000 2.243 40 K HA 0.041 4.360 4.320 -0.002 0.000 0.201 40 K C 1.034 177.658 176.600 0.040 0.000 1.051 40 K CA 0.623 56.939 56.287 0.049 0.000 0.970 40 K CB -0.388 32.144 32.500 0.052 0.000 0.755 40 K HN 0.028 nan 8.250 nan 0.000 0.465 41 K N 0.795 121.222 120.400 0.044 0.000 2.484 41 K HA 0.196 4.515 4.320 -0.002 0.000 0.280 41 K C 0.845 177.468 176.600 0.040 0.000 1.013 41 K CA 0.617 56.930 56.287 0.043 0.000 1.029 41 K CB 0.942 33.474 32.500 0.052 0.000 0.902 41 K HN 0.533 nan 8.250 nan 0.000 0.481 42 E N 3.328 123.548 120.200 0.034 0.000 2.548 42 E HA -0.014 4.335 4.350 -0.002 0.000 0.206 42 E C -0.251 176.370 176.600 0.034 0.000 1.005 42 E CA -0.063 56.354 56.400 0.029 0.000 0.951 42 E CB -0.124 29.588 29.700 0.020 0.000 1.035 42 E HN 0.689 nan 8.360 nan 0.000 0.470 43 D N -0.846 119.580 120.400 0.043 0.000 2.198 43 D HA 0.563 5.201 4.640 -0.002 0.000 0.247 43 D C 0.780 177.119 176.300 0.066 0.000 1.010 43 D CA -0.084 53.945 54.000 0.048 0.000 0.880 43 D CB 1.592 42.417 40.800 0.043 0.000 1.209 43 D HN 0.688 nan 8.370 nan 0.000 0.451 44 G N 1.361 110.204 108.800 0.072 0.000 2.655 44 G HA2 -0.088 3.870 3.960 -0.002 0.000 0.680 44 G HA3 -0.088 3.870 3.960 -0.002 0.000 0.680 44 G C -2.887 172.092 174.900 0.131 0.000 1.302 44 G CA -1.111 44.048 45.100 0.099 0.000 0.872 44 G HN 0.570 nan 8.290 nan 0.000 0.540 45 P HA 0.398 nan 4.420 nan 0.000 0.269 45 P C -0.520 176.918 177.300 0.231 0.000 1.215 45 P CA 0.014 63.280 63.100 0.276 0.000 0.780 45 P CB 0.687 32.650 31.700 0.439 0.000 0.898 46 Q N 0.552 120.407 119.800 0.091 0.000 2.394 46 Q HA 0.347 4.685 4.340 -0.002 0.000 0.273 46 Q C -0.799 174.819 176.000 -0.637 0.000 1.089 46 Q CA -1.040 54.681 55.803 -0.136 0.000 0.812 46 Q CB 1.873 30.557 28.738 -0.091 0.000 1.353 46 Q HN 0.121 nan 8.270 nan 0.000 0.438 47 V N 4.415 123.859 119.914 -0.783 0.000 2.617 47 V HA 0.039 4.158 4.120 -0.002 0.000 0.304 47 V C -1.672 173.994 176.094 -0.713 0.000 1.040 47 V CA -0.457 61.159 62.300 -1.140 0.000 1.149 47 V CB -0.123 31.341 31.823 -0.599 0.000 0.914 47 V HN 0.615 nan 8.190 nan 0.000 0.487 48 P HA 0.182 nan 4.420 nan 0.000 0.274 48 P C -0.438 176.742 177.300 -0.199 0.000 1.231 48 P CA -0.209 62.642 63.100 -0.415 0.000 0.790 48 P CB 0.669 32.134 31.700 -0.392 0.000 0.951 49 T N 3.365 117.856 114.554 -0.105 0.000 2.770 49 T HA 0.425 4.774 4.350 -0.002 0.000 0.283 49 T C 0.032 174.708 174.700 -0.040 0.000 0.988 49 T CA -0.314 61.767 62.100 -0.031 0.000 0.957 49 T CB 0.230 69.075 68.868 -0.038 0.000 0.930 49 T HN 0.190 nan 8.240 nan 0.000 0.443 50 I N 3.282 123.838 120.570 -0.024 0.000 2.378 50 I HA 0.318 4.486 4.170 -0.002 0.000 0.291 50 I C 0.112 176.226 176.117 -0.004 0.000 0.992 50 I CA -0.864 60.424 61.300 -0.020 0.000 1.154 50 I CB 1.643 39.626 38.000 -0.028 0.000 1.315 50 I HN 0.573 nan 8.210 nan 0.000 0.448 51 D N 6.895 127.289 120.400 -0.010 0.000 2.280 51 D HA 0.268 4.907 4.640 -0.002 0.000 0.243 51 D C 0.431 176.726 176.300 -0.008 0.000 1.129 51 D CA -0.196 53.797 54.000 -0.013 0.000 0.848 51 D CB 1.365 42.152 40.800 -0.021 0.000 1.107 51 D HN 0.427 nan 8.370 nan 0.000 0.471 52 L N 4.061 125.281 121.223 -0.005 0.000 2.700 52 L HA 0.137 4.476 4.340 -0.002 0.000 0.234 52 L C 2.217 179.080 176.870 -0.012 0.000 1.156 52 L CA -0.235 54.605 54.840 0.001 0.000 0.946 52 L CB 0.077 42.151 42.059 0.024 0.000 1.216 52 L HN 0.369 nan 8.230 nan 0.000 0.493 53 K N 1.249 121.633 120.400 -0.026 0.000 2.059 53 K HA -0.187 4.132 4.320 -0.002 0.000 0.212 53 K C 0.994 177.583 176.600 -0.019 0.000 1.050 53 K CA 1.666 57.935 56.287 -0.031 0.000 0.927 53 K CB 0.163 32.642 32.500 -0.035 0.000 0.714 53 K HN 0.370 nan 8.250 nan 0.000 0.447 54 N N 0.955 119.648 118.700 -0.012 0.000 2.279 54 N HA 0.008 4.746 4.740 -0.002 0.000 0.226 54 N C 1.138 176.648 175.510 -0.000 0.000 1.126 54 N CA 0.078 53.125 53.050 -0.006 0.000 0.846 54 N CB 0.322 38.807 38.487 -0.004 0.000 1.050 54 N HN 0.308 nan 8.380 nan 0.000 0.502 55 I N 0.465 121.036 120.570 0.001 0.000 2.423 55 I HA -0.180 3.989 4.170 -0.002 0.000 0.254 55 I C 0.435 176.558 176.117 0.009 0.000 1.151 55 I CA 1.555 62.859 61.300 0.007 0.000 1.421 55 I CB 0.368 38.373 38.000 0.008 0.000 1.079 55 I HN 0.017 nan 8.210 nan 0.000 0.431 56 E N 0.058 120.261 120.200 0.005 0.000 3.385 56 E HA 0.136 4.485 4.350 -0.002 0.000 0.206 56 E C -0.403 176.199 176.600 0.004 0.000 0.997 56 E CA -0.246 56.158 56.400 0.007 0.000 1.278 56 E CB 0.631 30.334 29.700 0.005 0.000 1.165 56 E HN 0.181 nan 8.360 nan 0.000 0.452 57 S N -0.502 115.200 115.700 0.003 0.000 2.584 57 S HA 0.208 4.676 4.470 -0.002 0.000 0.273 57 S C 1.148 175.750 174.600 0.004 0.000 1.311 57 S CA 0.576 58.776 58.200 0.001 0.000 1.034 57 S CB 1.141 64.341 63.200 -0.000 0.000 0.939 57 S HN 0.439 nan 8.310 nan 0.000 0.513 58 D N 2.359 122.760 120.400 0.002 0.000 2.144 58 D HA -0.086 4.553 4.640 -0.002 0.000 0.199 58 D C 0.714 177.016 176.300 0.004 0.000 0.984 58 D CA 1.127 55.129 54.000 0.003 0.000 0.834 58 D CB -0.473 40.328 40.800 0.002 0.000 0.955 58 D HN 0.745 nan 8.370 nan 0.000 0.465 59 D N 0.113 120.515 120.400 0.003 0.000 2.389 59 D HA 0.293 4.932 4.640 -0.002 0.000 0.263 59 D C 1.566 177.870 176.300 0.006 0.000 1.255 59 D CA 0.803 54.805 54.000 0.004 0.000 0.914 59 D CB 0.971 41.772 40.800 0.002 0.000 1.116 59 D HN 0.470 nan 8.370 nan 0.000 0.502 60 E N 4.293 124.497 120.200 0.007 0.000 2.023 60 E HA -0.278 4.070 4.350 -0.002 0.000 0.196 60 E C 2.151 178.757 176.600 0.010 0.000 1.003 60 E CA 2.495 58.901 56.400 0.010 0.000 0.809 60 E CB -1.013 28.693 29.700 0.010 0.000 0.755 60 E HN 0.671 nan 8.360 nan 0.000 0.449 61 K N 0.499 120.904 120.400 0.009 0.000 2.063 61 K HA 0.030 4.348 4.320 -0.002 0.000 0.208 61 K C 2.330 178.935 176.600 0.009 0.000 1.048 61 K CA 1.558 57.851 56.287 0.009 0.000 0.928 61 K CB -0.833 31.672 32.500 0.008 0.000 0.713 61 K HN 0.555 nan 8.250 nan 0.000 0.442 62 I N -0.184 120.390 120.570 0.007 0.000 2.252 62 I HA -0.207 3.962 4.170 -0.002 0.000 0.245 62 I C 2.929 179.051 176.117 0.007 0.000 1.102 62 I CA 1.503 62.806 61.300 0.005 0.000 1.385 62 I CB -0.150 37.851 38.000 0.002 0.000 1.064 62 I HN 0.390 nan 8.210 nan 0.000 0.414 63 R N 1.369 121.874 120.500 0.009 0.000 2.081 63 R HA -0.179 4.159 4.340 -0.002 0.000 0.235 63 R C 2.086 178.396 176.300 0.016 0.000 1.131 63 R CA 1.616 57.723 56.100 0.011 0.000 0.960 63 R CB -0.082 30.226 30.300 0.012 0.000 0.856 63 R HN 0.392 nan 8.270 nan 0.000 0.436 64 E N 0.063 120.274 120.200 0.017 0.000 2.106 64 E HA -0.153 4.196 4.350 -0.002 0.000 0.192 64 E C 1.717 178.331 176.600 0.022 0.000 0.984 64 E CA 0.934 57.347 56.400 0.022 0.000 0.806 64 E CB -0.094 29.619 29.700 0.021 0.000 0.750 64 E HN 0.429 nan 8.360 nan 0.000 0.458 65 N N 0.884 119.595 118.700 0.017 0.000 2.166 65 N HA -0.155 4.584 4.740 -0.002 0.000 0.186 65 N C 1.977 177.497 175.510 0.017 0.000 1.019 65 N CA 0.869 53.929 53.050 0.017 0.000 0.856 65 N CB -0.653 37.841 38.487 0.012 0.000 0.993 65 N HN 0.210 nan 8.380 nan 0.000 0.426 66 C N 1.194 120.502 119.300 0.014 0.000 2.462 66 C HA 0.057 4.516 4.460 -0.002 0.000 0.278 66 C C 2.737 177.738 174.990 0.018 0.000 1.253 66 C CA 0.104 59.129 59.018 0.012 0.000 1.713 66 C CB -1.125 26.620 27.740 0.008 0.000 2.049 66 C HN 0.349 nan 8.230 nan 0.000 0.477 67 I N 0.865 121.450 120.570 0.024 0.000 2.194 67 I HA -0.193 3.976 4.170 -0.002 0.000 0.246 67 I C 2.591 178.735 176.117 0.044 0.000 1.093 67 I CA 2.161 63.482 61.300 0.034 0.000 1.355 67 I CB -0.599 37.425 38.000 0.041 0.000 1.046 67 I HN 0.447 nan 8.210 nan 0.000 0.413 68 E N 1.070 121.296 120.200 0.042 0.000 2.106 68 E HA -0.219 4.130 4.350 -0.002 0.000 0.192 68 E C 2.028 178.658 176.600 0.049 0.000 0.984 68 E CA 1.344 57.773 56.400 0.049 0.000 0.806 68 E CB -0.016 29.708 29.700 0.040 0.000 0.750 68 E HN 0.302 nan 8.360 nan 0.000 0.458 69 E N 0.015 120.236 120.200 0.034 0.000 2.072 69 E HA -0.141 4.207 4.350 -0.002 0.000 0.191 69 E C 2.116 178.732 176.600 0.028 0.000 0.985 69 E CA 0.771 57.188 56.400 0.029 0.000 0.801 69 E CB -0.432 29.277 29.700 0.014 0.000 0.750 69 E HN 0.292 nan 8.360 nan 0.000 0.452 70 L N 1.814 123.049 121.223 0.020 0.000 2.046 70 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 70 L C 2.322 179.203 176.870 0.019 0.000 1.077 70 L CA 1.933 56.774 54.840 0.001 0.000 0.747 70 L CB -0.452 41.599 42.059 -0.012 0.000 0.896 70 L HN -0.039 nan 8.230 nan 0.000 0.432 71 K N -0.282 120.158 120.400 0.066 0.000 2.009 71 K HA -0.237 4.082 4.320 -0.002 0.000 0.210 71 K C 2.149 178.857 176.600 0.179 0.000 1.049 71 K CA 1.907 58.287 56.287 0.156 0.000 0.929 71 K CB -0.137 32.466 32.500 0.171 0.000 0.714 71 K HN 0.345 nan 8.250 nan 0.000 0.440 72 K N 0.026 120.502 120.400 0.125 0.000 2.032 72 K HA -0.146 4.173 4.320 -0.002 0.000 0.209 72 K C 2.225 178.912 176.600 0.145 0.000 1.048 72 K CA 1.387 57.750 56.287 0.126 0.000 0.927 72 K CB -0.220 32.337 32.500 0.095 0.000 0.712 72 K HN 0.259 nan 8.250 nan 0.000 0.441 73 A N 1.102 123.989 122.820 0.112 0.000 1.933 73 A HA -0.138 4.180 4.320 -0.002 0.000 0.218 73 A C 2.200 179.874 177.584 0.150 0.000 1.175 73 A CA 1.788 53.899 52.037 0.122 0.000 0.628 73 A CB -0.420 18.595 19.000 0.025 0.000 0.814 73 A HN 0.181 nan 8.150 nan 0.000 0.444 74 S N -0.244 115.519 115.700 0.105 0.000 2.402 74 S HA -0.006 4.463 4.470 -0.002 0.000 0.229 74 S C 1.713 176.480 174.600 0.279 0.000 1.021 74 S CA 1.205 59.463 58.200 0.097 0.000 0.974 74 S CB -0.325 62.778 63.200 -0.163 0.000 0.800 74 S HN 0.516 nan 8.310 nan 0.000 0.484 75 L N 0.776 122.187 121.223 0.313 0.000 2.240 75 L HA -0.026 4.313 4.340 -0.002 0.000 0.211 75 L C 2.262 179.239 176.870 0.179 0.000 1.106 75 L CA 0.949 55.945 54.840 0.259 0.000 0.793 75 L CB -0.283 41.887 42.059 0.185 0.000 0.927 75 L HN 0.236 nan 8.230 nan 0.000 0.446 76 D N -0.849 119.668 120.400 0.194 0.000 2.394 76 D HA -0.124 4.514 4.640 -0.002 0.000 0.237 76 D C 1.928 178.331 176.300 0.171 0.000 1.028 76 D CA 1.121 55.226 54.000 0.174 0.000 0.937 76 D CB -0.075 40.864 40.800 0.232 0.000 1.072 76 D HN 0.087 nan 8.370 nan 0.000 0.457 77 W N 0.180 121.541 121.300 0.102 0.000 2.480 77 W HA 0.269 4.928 4.660 -0.003 0.000 0.299 77 W C 1.786 178.337 176.519 0.053 0.000 1.187 77 W CA 1.514 58.891 57.345 0.052 0.000 1.347 77 W CB -0.187 29.200 29.460 -0.122 0.000 1.121 77 W HN 0.345 nan 8.180 nan 0.000 0.533 78 G N -0.149 108.807 108.800 0.260 0.000 2.179 78 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.260 78 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.260 78 G C -0.335 174.608 174.900 0.072 0.000 0.977 78 G CA 0.210 45.406 45.100 0.160 0.000 0.641 78 G HN 0.446 nan 8.290 nan 0.000 0.533 79 V N 1.545 121.480 119.914 0.035 0.000 3.087 79 V HA 0.943 5.062 4.120 -0.002 0.000 0.306 79 V C -0.425 175.506 176.094 -0.270 0.000 1.187 79 V CA 0.200 62.362 62.300 -0.230 0.000 0.999 79 V CB 2.111 33.719 31.823 -0.359 0.000 1.049 79 V HN 1.253 nan 8.190 nan 0.000 0.431 80 M N 3.301 122.669 119.600 -0.386 0.000 2.853 80 M HA 0.547 5.025 4.480 -0.002 0.000 0.273 80 M C -2.191 173.895 176.300 -0.356 0.000 1.128 80 M CA -0.722 54.362 55.300 -0.360 0.000 0.814 80 M CB 1.924 34.393 32.600 -0.219 0.000 1.667 80 M HN 0.721 nan 8.290 nan 0.000 0.519 81 H N 1.537 120.507 119.070 -0.166 0.000 2.640 81 H HA 0.649 5.204 4.556 -0.002 0.000 0.297 81 H C -1.019 174.279 175.328 -0.050 0.000 1.073 81 H CA -0.259 55.733 56.048 -0.093 0.000 1.305 81 H CB 1.057 30.768 29.762 -0.085 0.000 1.404 81 H HN 0.395 nan 8.280 nan 0.000 0.459 82 L N 5.742 127.030 121.223 0.108 0.000 2.312 82 L HA 0.427 4.765 4.340 -0.002 0.000 0.281 82 L C 0.100 177.087 176.870 0.195 0.000 1.070 82 L CA -0.580 54.335 54.840 0.125 0.000 0.805 82 L CB 0.691 42.838 42.059 0.147 0.000 1.174 82 L HN 0.584 nan 8.230 nan 0.000 0.434 83 I N -0.340 120.292 120.570 0.102 0.000 2.934 83 I HA 0.528 4.697 4.170 -0.002 0.000 0.306 83 I C -0.318 175.734 176.117 -0.109 0.000 1.110 83 I CA -0.896 60.407 61.300 0.005 0.000 1.019 83 I CB 2.028 40.011 38.000 -0.028 0.000 1.227 83 I HN 0.568 nan 8.210 nan 0.000 0.434 84 N N 2.483 121.006 118.700 -0.296 0.000 2.738 84 N HA -0.245 4.493 4.740 -0.002 0.000 0.249 84 N C 0.290 175.671 175.510 -0.216 0.000 1.047 84 N CA 1.410 54.300 53.050 -0.266 0.000 0.707 84 N CB -1.381 37.030 38.487 -0.127 0.000 0.937 84 N HN 0.975 nan 8.380 nan 0.000 0.545 85 H N -2.537 116.521 119.070 -0.020 0.000 2.539 85 H HA 0.396 4.951 4.556 -0.002 0.000 0.267 85 H C 1.681 176.981 175.328 -0.046 0.000 0.982 85 H CA 0.750 56.783 56.048 -0.025 0.000 1.146 85 H CB 0.028 29.782 29.762 -0.013 0.000 1.382 85 H HN 0.362 nan 8.280 nan 0.000 0.577 86 G N 0.503 109.305 108.800 0.004 0.000 2.179 86 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.260 86 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.260 86 G C -0.134 174.825 174.900 0.098 0.000 0.977 86 G CA 0.214 45.335 45.100 0.034 0.000 0.641 86 G HN 0.328 nan 8.290 nan 0.000 0.533 87 I N 1.631 122.382 120.570 0.302 0.000 2.315 87 I HA 0.308 4.476 4.170 -0.002 0.000 0.291 87 I C -1.921 174.292 176.117 0.161 0.000 1.006 87 I CA -2.975 58.432 61.300 0.178 0.000 1.265 87 I CB 0.689 38.749 38.000 0.100 0.000 1.387 87 I HN -0.167 nan 8.210 nan 0.000 0.475 88 P HA -0.012 nan 4.420 nan 0.000 0.260 88 P C 0.710 178.024 177.300 0.024 0.000 1.172 88 P CA 0.217 63.333 63.100 0.028 0.000 0.760 88 P CB 0.734 32.438 31.700 0.006 0.000 0.773 89 A N 4.526 127.351 122.820 0.008 0.000 1.933 89 A HA -0.205 4.113 4.320 -0.002 0.000 0.218 89 A C 1.809 179.363 177.584 -0.050 0.000 1.175 89 A CA 1.888 53.918 52.037 -0.012 0.000 0.628 89 A CB -0.842 18.146 19.000 -0.020 0.000 0.814 89 A HN 0.648 nan 8.150 nan 0.000 0.444 90 D N -0.071 120.302 120.400 -0.045 0.000 2.224 90 D HA -0.121 4.518 4.640 -0.002 0.000 0.205 90 D C 1.762 178.015 176.300 -0.079 0.000 0.965 90 D CA 1.172 55.138 54.000 -0.057 0.000 0.852 90 D CB -0.540 40.236 40.800 -0.040 0.000 0.947 90 D HN 0.362 nan 8.370 nan 0.000 0.494 91 L N 0.155 121.335 121.223 -0.071 0.000 2.056 91 L HA 0.004 4.342 4.340 -0.002 0.000 0.207 91 L C 2.532 179.290 176.870 -0.188 0.000 1.078 91 L CA 1.414 56.202 54.840 -0.087 0.000 0.749 91 L CB -0.546 41.496 42.059 -0.030 0.000 0.901 91 L HN -0.104 nan 8.230 nan 0.000 0.433 92 M N -0.795 118.675 119.600 -0.217 0.000 2.159 92 M HA -0.196 4.283 4.480 -0.002 0.000 0.263 92 M C 2.043 178.117 176.300 -0.376 0.000 1.063 92 M CA 1.797 56.865 55.300 -0.385 0.000 1.110 92 M CB -0.326 32.100 32.600 -0.290 0.000 1.374 92 M HN 0.304 nan 8.290 nan 0.000 0.411 93 E N -0.106 119.952 120.200 -0.236 0.000 2.110 93 E HA -0.171 4.177 4.350 -0.002 0.000 0.193 93 E C 2.082 178.565 176.600 -0.196 0.000 0.988 93 E CA 0.907 57.189 56.400 -0.196 0.000 0.804 93 E CB -0.147 29.485 29.700 -0.114 0.000 0.745 93 E HN 0.489 nan 8.360 nan 0.000 0.458 94 R N 0.530 120.924 120.500 -0.176 0.000 2.115 94 R HA -0.064 4.275 4.340 -0.002 0.000 0.230 94 R C 2.419 178.604 176.300 -0.192 0.000 1.111 94 R CA 0.801 56.817 56.100 -0.140 0.000 0.976 94 R CB -0.227 30.012 30.300 -0.101 0.000 0.870 94 R HN 0.064 nan 8.270 nan 0.000 0.445 95 V N 1.575 121.292 119.914 -0.327 0.000 2.307 95 V HA -0.243 3.876 4.120 -0.002 0.000 0.245 95 V C 2.183 177.984 176.094 -0.489 0.000 1.045 95 V CA 1.715 63.756 62.300 -0.432 0.000 1.024 95 V CB -0.331 31.076 31.823 -0.694 0.000 0.651 95 V HN 0.294 nan 8.190 nan 0.000 0.449 96 K N 0.126 120.103 120.400 -0.706 0.000 2.057 96 K HA -0.228 4.090 4.320 -0.002 0.000 0.207 96 K C 2.244 178.789 176.600 -0.093 0.000 1.049 96 K CA 1.519 57.326 56.287 -0.800 0.000 0.931 96 K CB -0.241 31.750 32.500 -0.847 0.000 0.714 96 K HN 0.220 nan 8.250 nan 0.000 0.440 97 K N 1.620 121.977 120.400 -0.072 0.000 2.063 97 K HA -0.134 4.185 4.320 -0.002 0.000 0.208 97 K C 1.864 178.545 176.600 0.136 0.000 1.048 97 K CA 1.736 58.055 56.287 0.053 0.000 0.928 97 K CB -0.475 32.031 32.500 0.011 0.000 0.713 97 K HN 0.122 nan 8.250 nan 0.000 0.442 98 A N -0.017 122.874 122.820 0.119 0.000 1.902 98 A HA -0.011 4.308 4.320 -0.002 0.000 0.217 98 A C 2.452 180.260 177.584 0.373 0.000 1.181 98 A CA 1.866 54.033 52.037 0.215 0.000 0.623 98 A CB -1.341 17.767 19.000 0.180 0.000 0.818 98 A HN 0.504 nan 8.150 nan 0.000 0.443 99 G N -0.390 108.714 108.800 0.506 0.000 2.408 99 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.217 99 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.217 99 G C 1.392 176.665 174.900 0.622 0.000 1.150 99 G CA 0.920 46.456 45.100 0.728 0.000 0.776 99 G HN 0.675 nan 8.290 nan 0.000 0.542 100 E N 0.438 120.962 120.200 0.539 0.000 2.106 100 E HA -0.087 4.262 4.350 -0.002 0.000 0.192 100 E C 2.334 179.096 176.600 0.270 0.000 0.984 100 E CA 0.880 57.522 56.400 0.402 0.000 0.806 100 E CB -0.082 29.822 29.700 0.341 0.000 0.750 100 E HN 0.559 nan 8.360 nan 0.000 0.458 101 E N 0.265 120.600 120.200 0.225 0.000 2.106 101 E HA -0.157 4.192 4.350 -0.002 0.000 0.192 101 E C 1.802 178.440 176.600 0.063 0.000 0.984 101 E CA 0.650 57.127 56.400 0.129 0.000 0.806 101 E CB -0.126 29.645 29.700 0.119 0.000 0.750 101 E HN 0.172 nan 8.360 nan 0.000 0.458 102 F N 0.627 120.549 119.950 -0.047 0.000 2.075 102 F HA -0.166 4.359 4.527 -0.003 0.000 0.297 102 F C 1.733 177.324 175.800 -0.349 0.000 1.113 102 F CA 1.372 59.207 58.000 -0.275 0.000 1.218 102 F CB -0.326 38.390 39.000 -0.473 0.000 0.984 102 F HN -0.098 nan 8.300 nan 0.000 0.472 103 F N -0.257 119.523 119.950 -0.284 0.000 2.546 103 F HA -0.085 4.440 4.527 -0.003 0.000 0.298 103 F C 2.699 178.229 175.800 -0.450 0.000 1.120 103 F CA 1.153 58.839 58.000 -0.523 0.000 1.456 103 F CB -0.582 38.124 39.000 -0.491 0.000 1.088 103 F HN 0.071 nan 8.300 nan 0.000 0.572 104 S N -0.096 115.533 115.700 -0.118 0.000 2.522 104 S HA 0.070 4.539 4.470 -0.002 0.000 0.227 104 S C 0.886 175.391 174.600 -0.158 0.000 0.986 104 S CA -0.012 58.148 58.200 -0.067 0.000 0.929 104 S CB -0.327 62.879 63.200 0.010 0.000 0.769 104 S HN 0.111 nan 8.310 nan 0.000 0.529 105 L N 2.316 123.349 121.223 -0.316 0.000 2.476 105 L HA 0.274 4.612 4.340 -0.002 0.000 0.255 105 L C 1.031 177.724 176.870 -0.293 0.000 1.218 105 L CA -0.567 54.084 54.840 -0.314 0.000 0.819 105 L CB 0.215 41.999 42.059 -0.458 0.000 1.119 105 L HN 0.251 nan 8.230 nan 0.000 0.485 106 S N -0.219 115.355 115.700 -0.211 0.000 2.584 106 S HA 0.113 4.582 4.470 -0.002 0.000 0.270 106 S C 1.039 175.513 174.600 -0.211 0.000 1.346 106 S CA -0.902 57.203 58.200 -0.159 0.000 1.018 106 S CB 1.332 64.473 63.200 -0.099 0.000 0.899 106 S HN 0.342 nan 8.310 nan 0.000 0.542 107 V N 1.719 121.551 119.914 -0.138 0.000 2.392 107 V HA -0.174 3.945 4.120 -0.002 0.000 0.249 107 V C 2.754 178.788 176.094 -0.100 0.000 1.059 107 V CA 2.350 64.582 62.300 -0.114 0.000 1.051 107 V CB -1.294 30.533 31.823 0.005 0.000 0.658 107 V HN 1.067 nan 8.190 nan 0.000 0.455 108 E N -0.163 119.996 120.200 -0.069 0.000 2.110 108 E HA -0.252 4.096 4.350 -0.002 0.000 0.193 108 E C 2.219 178.782 176.600 -0.063 0.000 0.988 108 E CA 1.265 57.639 56.400 -0.044 0.000 0.804 108 E CB -0.013 29.667 29.700 -0.033 0.000 0.745 108 E HN 0.533 nan 8.360 nan 0.000 0.458 109 E N 0.750 120.887 120.200 -0.106 0.000 2.072 109 E HA -0.134 4.215 4.350 -0.002 0.000 0.191 109 E C 1.953 178.501 176.600 -0.087 0.000 0.985 109 E CA 0.926 57.269 56.400 -0.094 0.000 0.801 109 E CB -0.007 29.613 29.700 -0.133 0.000 0.750 109 E HN 0.288 nan 8.360 nan 0.000 0.452 110 K N 0.637 120.858 120.400 -0.297 0.000 2.211 110 K HA -0.078 4.240 4.320 -0.002 0.000 0.203 110 K C 1.746 178.246 176.600 -0.166 0.000 1.050 110 K CA 0.535 56.544 56.287 -0.463 0.000 0.945 110 K CB 0.090 31.826 32.500 -1.273 0.000 0.732 110 K HN 0.013 nan 8.250 nan 0.000 0.451 111 E N 1.232 121.404 120.200 -0.047 0.000 2.333 111 E HA -0.146 4.203 4.350 -0.002 0.000 0.198 111 E C 1.330 178.002 176.600 0.120 0.000 1.007 111 E CA 0.943 57.428 56.400 0.143 0.000 0.845 111 E CB 0.040 29.800 29.700 0.100 0.000 0.766 111 E HN 0.306 nan 8.360 nan 0.000 0.507 112 K N -0.279 120.161 120.400 0.065 0.000 2.442 112 K HA -0.096 4.223 4.320 -0.002 0.000 0.198 112 K C 0.743 177.254 176.600 -0.148 0.000 1.042 112 K CA 0.661 56.905 56.287 -0.071 0.000 0.958 112 K CB 0.044 32.437 32.500 -0.179 0.000 0.766 112 K HN 0.192 nan 8.250 nan 0.000 0.474 113 Y N 0.054 120.434 120.300 0.134 0.000 2.584 113 Y HA 0.310 4.858 4.550 -0.003 0.000 0.254 113 Y C 0.523 176.523 175.900 0.166 0.000 1.177 113 Y CA -0.900 57.322 58.100 0.202 0.000 1.216 113 Y CB 0.192 38.904 38.460 0.419 0.000 1.172 113 Y HN -0.109 nan 8.280 nan 0.000 0.529 114 A N 1.852 124.835 122.820 0.272 0.000 2.565 114 A HA 0.079 4.397 4.320 -0.002 0.000 0.237 114 A C 0.472 178.107 177.584 0.086 0.000 1.053 114 A CA -0.232 51.922 52.037 0.196 0.000 0.755 114 A CB -0.293 18.794 19.000 0.144 0.000 0.980 114 A HN 0.575 nan 8.150 nan 0.000 0.506 115 N N 0.697 119.412 118.700 0.026 0.000 2.408 115 N HA 0.482 5.220 4.740 -0.002 0.000 0.260 115 N C -0.959 174.559 175.510 0.012 0.000 1.242 115 N CA -0.476 52.582 53.050 0.014 0.000 0.959 115 N CB 0.790 39.279 38.487 0.004 0.000 1.201 115 N HN 0.480 nan 8.380 nan 0.000 0.511 116 D N -1.544 118.869 120.400 0.021 0.000 2.381 116 D HA 0.170 4.809 4.640 -0.002 0.000 0.245 116 D C -0.139 176.171 176.300 0.017 0.000 1.297 116 D CA -0.307 53.701 54.000 0.014 0.000 0.931 116 D CB 0.646 41.457 40.800 0.018 0.000 1.334 116 D HN 0.547 nan 8.370 nan 0.000 0.535 117 Q N 1.533 121.338 119.800 0.009 0.000 2.226 117 Q HA -0.067 4.271 4.340 -0.002 0.000 0.204 117 Q C 1.961 177.965 176.000 0.007 0.000 0.975 117 Q CA 1.499 57.307 55.803 0.009 0.000 0.866 117 Q CB 0.168 28.903 28.738 -0.004 0.000 0.915 117 Q HN 0.597 nan 8.270 nan 0.000 0.440 118 A N 0.502 123.324 122.820 0.003 0.000 2.024 118 A HA -0.153 4.166 4.320 -0.002 0.000 0.220 118 A C 1.977 179.566 177.584 0.008 0.000 1.164 118 A CA 1.759 53.798 52.037 0.002 0.000 0.643 118 A CB -0.453 18.547 19.000 -0.000 0.000 0.806 118 A HN 0.451 nan 8.150 nan 0.000 0.451 119 T N -5.538 109.025 114.554 0.014 0.000 3.228 119 T HA 0.465 4.814 4.350 -0.002 0.000 0.278 119 T C 1.111 175.827 174.700 0.026 0.000 1.014 119 T CA 0.884 62.994 62.100 0.018 0.000 0.904 119 T CB 0.130 69.009 68.868 0.018 0.000 1.110 119 T HN 1.672 nan 8.240 nan 0.000 0.541 120 G N 2.038 110.855 108.800 0.029 0.000 2.162 120 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.260 120 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.260 120 G C 0.022 174.956 174.900 0.057 0.000 0.976 120 G CA -0.014 45.110 45.100 0.041 0.000 0.655 120 G HN 0.621 nan 8.290 nan 0.000 0.533 121 K N 0.975 121.407 120.400 0.054 0.000 2.150 121 K HA 0.440 4.759 4.320 -0.002 0.000 0.261 121 K C 1.790 178.440 176.600 0.083 0.000 1.127 121 K CA 0.015 56.344 56.287 0.071 0.000 0.989 121 K CB 0.123 32.658 32.500 0.058 0.000 1.475 121 K HN 0.594 nan 8.250 nan 0.000 0.391 122 I N -1.474 119.168 120.570 0.119 0.000 3.419 122 I HA -0.049 4.119 4.170 -0.002 0.000 0.286 122 I C 0.191 176.461 176.117 0.255 0.000 1.268 122 I CA 0.005 61.398 61.300 0.155 0.000 1.414 122 I CB 0.089 38.189 38.000 0.167 0.000 1.074 122 I HN 0.306 nan 8.210 nan 0.000 0.457 123 Q N 2.374 122.306 119.800 0.220 0.000 2.259 123 Q HA 0.607 4.946 4.340 -0.002 0.000 0.249 123 Q C 0.195 176.205 176.000 0.016 0.000 0.914 123 Q CA 0.244 56.161 55.803 0.190 0.000 0.904 123 Q CB 1.612 30.447 28.738 0.162 0.000 1.213 123 Q HN 0.551 nan 8.270 nan 0.000 0.428 124 G N 0.725 109.367 108.800 -0.264 0.000 2.316 124 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.349 124 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.349 124 G C -2.108 172.282 174.900 -0.849 0.000 1.274 124 G CA -0.989 43.692 45.100 -0.698 0.000 1.018 124 G HN 0.494 nan 8.290 nan 0.000 0.486 125 Y N 1.601 121.531 120.300 -0.617 0.000 2.359 125 Y HA 0.578 5.127 4.550 -0.001 0.000 0.330 125 Y C 0.768 176.555 175.900 -0.188 0.000 1.143 125 Y CA 1.094 59.076 58.100 -0.198 0.000 1.318 125 Y CB 1.056 39.595 38.460 0.132 0.000 1.234 125 Y HN 1.564 nan 8.280 nan 0.000 0.522 126 G N 1.995 110.311 108.800 -0.805 0.000 2.489 126 G HA2 0.478 4.437 3.960 -0.002 0.000 0.305 126 G HA3 0.478 4.437 3.960 -0.002 0.000 0.305 126 G C -1.825 172.372 174.900 -1.173 0.000 1.311 126 G CA -0.605 43.965 45.100 -0.883 0.000 0.813 126 G HN 0.711 nan 8.290 nan 0.000 0.480 127 S N -0.949 114.276 115.700 -0.791 0.000 2.533 127 S HA 0.494 4.963 4.470 -0.002 0.000 0.271 127 S C -0.830 173.655 174.600 -0.192 0.000 1.143 127 S CA -0.659 57.229 58.200 -0.520 0.000 0.891 127 S CB 1.595 64.594 63.200 -0.336 0.000 1.105 127 S HN 0.693 nan 8.310 nan 0.000 0.468 128 K N 3.401 123.820 120.400 0.032 0.000 2.436 128 K HA 0.139 4.458 4.320 -0.002 0.000 0.282 128 K C -0.830 175.747 176.600 -0.038 0.000 1.044 128 K CA -0.105 56.211 56.287 0.049 0.000 1.028 128 K CB 0.060 32.595 32.500 0.058 0.000 0.919 128 K HN 0.427 nan 8.250 nan 0.000 0.474 129 L N 3.210 124.404 121.223 -0.047 0.000 2.375 129 L HA 0.235 4.574 4.340 -0.002 0.000 0.271 129 L C 0.373 177.201 176.870 -0.069 0.000 1.107 129 L CA 0.156 54.958 54.840 -0.063 0.000 0.806 129 L CB 0.993 43.020 42.059 -0.055 0.000 1.146 129 L HN 0.674 nan 8.230 nan 0.000 0.447 130 A N 2.454 125.226 122.820 -0.079 0.000 2.511 130 A HA 0.265 4.584 4.320 -0.002 0.000 0.242 130 A C 0.588 178.132 177.584 -0.066 0.000 1.069 130 A CA 0.026 52.014 52.037 -0.081 0.000 0.763 130 A CB -0.335 18.615 19.000 -0.084 0.000 1.001 130 A HN 0.856 nan 8.150 nan 0.000 0.498 131 N N 0.616 119.276 118.700 -0.067 0.000 2.299 131 N HA 0.143 4.881 4.740 -0.002 0.000 0.246 131 N C -0.720 174.756 175.510 -0.056 0.000 1.254 131 N CA -0.045 52.970 53.050 -0.059 0.000 0.879 131 N CB -0.243 38.206 38.487 -0.063 0.000 1.214 131 N HN 0.754 nan 8.380 nan 0.000 0.510 132 N N -2.319 116.346 118.700 -0.059 0.000 3.261 132 N HA 0.454 5.192 4.740 -0.002 0.000 0.248 132 N C 0.422 175.899 175.510 -0.055 0.000 1.498 132 N CA -0.295 52.720 53.050 -0.058 0.000 0.884 132 N CB 0.295 38.740 38.487 -0.070 0.000 1.428 132 N HN -0.128 nan 8.380 nan 0.000 0.517 133 A N 0.325 123.113 122.820 -0.053 0.000 1.927 133 A HA -0.230 4.089 4.320 -0.002 0.000 0.220 133 A C 2.126 179.681 177.584 -0.049 0.000 1.185 133 A CA 3.145 55.153 52.037 -0.048 0.000 0.639 133 A CB -1.701 17.270 19.000 -0.048 0.000 0.820 133 A HN 1.011 nan 8.150 nan 0.000 0.451 134 S N -1.234 114.433 115.700 -0.055 0.000 2.370 134 S HA 0.157 4.626 4.470 -0.002 0.000 0.226 134 S C 1.751 176.315 174.600 -0.059 0.000 1.033 134 S CA 1.693 59.860 58.200 -0.055 0.000 1.011 134 S CB -1.131 62.033 63.200 -0.060 0.000 0.852 134 S HN 2.198 nan 8.310 nan 0.000 0.457 135 G N 0.522 109.281 108.800 -0.068 0.000 2.147 135 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.244 135 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.244 135 G C -0.163 174.672 174.900 -0.108 0.000 1.005 135 G CA 0.356 45.409 45.100 -0.079 0.000 0.713 135 G HN 0.891 nan 8.290 nan 0.000 0.515 136 Q N -0.458 119.278 119.800 -0.107 0.000 2.373 136 Q HA 0.695 5.033 4.340 -0.002 0.000 0.255 136 Q C 0.341 176.230 176.000 -0.185 0.000 0.980 136 Q CA 0.076 55.801 55.803 -0.131 0.000 0.882 136 Q CB 0.454 29.136 28.738 -0.092 0.000 1.249 136 Q HN 0.487 nan 8.270 nan 0.000 0.438 137 L N 2.449 123.497 121.223 -0.292 0.000 2.371 137 L HA 0.564 4.903 4.340 -0.002 0.000 0.262 137 L C -0.698 176.046 176.870 -0.209 0.000 1.006 137 L CA -1.121 53.492 54.840 -0.379 0.000 0.818 137 L CB 2.307 43.869 42.059 -0.827 0.000 1.354 137 L HN 0.597 nan 8.230 nan 0.000 0.415 138 E N 0.250 120.444 120.200 -0.010 0.000 2.202 138 E HA 0.175 4.524 4.350 -0.002 0.000 0.272 138 E C -1.074 175.769 176.600 0.405 0.000 0.951 138 E CA -0.373 56.148 56.400 0.201 0.000 0.813 138 E CB 1.741 31.524 29.700 0.139 0.000 1.151 138 E HN 0.413 nan 8.360 nan 0.000 0.398 139 W N 5.043 126.513 121.300 0.284 0.000 1.371 139 W HA 0.083 4.741 4.660 -0.002 0.000 0.482 139 W C -0.574 176.071 176.519 0.210 0.000 0.640 139 W CA 0.383 57.868 57.345 0.234 0.000 2.164 139 W CB -0.350 29.189 29.460 0.131 0.000 1.613 139 W HN 0.578 nan 8.180 nan 0.000 0.212 140 E N 1.335 121.578 120.200 0.072 0.000 2.388 140 E HA 0.260 4.609 4.350 -0.002 0.000 0.280 140 E C -1.680 174.880 176.600 -0.066 0.000 1.019 140 E CA -0.810 55.566 56.400 -0.040 0.000 0.806 140 E CB 1.644 31.304 29.700 -0.068 0.000 1.246 140 E HN -0.140 nan 8.360 nan 0.000 0.443 141 D N 0.412 120.771 120.400 -0.069 0.000 2.414 141 D HA 0.558 5.197 4.640 -0.002 0.000 0.241 141 D C -0.930 175.407 176.300 0.061 0.000 1.008 141 D CA -0.116 53.833 54.000 -0.086 0.000 1.001 141 D CB 1.509 42.358 40.800 0.081 0.000 1.277 141 D HN 0.543 nan 8.370 nan 0.000 0.538 142 Y N -1.887 118.516 120.300 0.171 0.000 2.750 142 Y HA 0.654 5.203 4.550 -0.002 0.000 0.335 142 Y C -2.096 174.115 175.900 0.519 0.000 1.252 142 Y CA -1.551 56.740 58.100 0.319 0.000 1.064 142 Y CB 1.070 39.592 38.460 0.102 0.000 1.321 142 Y HN 0.264 nan 8.280 nan 0.000 0.451 143 F N 2.298 122.662 119.950 0.690 0.000 2.557 143 F HA 0.697 5.223 4.527 -0.001 0.000 0.316 143 F C -2.003 174.080 175.800 0.471 0.000 1.141 143 F CA -1.237 57.052 58.000 0.482 0.000 0.922 143 F CB 1.475 40.613 39.000 0.230 0.000 1.194 143 F HN 0.577 nan 8.300 nan 0.000 0.443 144 F N 6.305 126.323 119.950 0.113 0.000 2.540 144 F HA 0.636 5.163 4.527 -0.002 0.000 0.317 144 F C -1.280 174.595 175.800 0.125 0.000 1.104 144 F CA -0.318 57.759 58.000 0.128 0.000 0.913 144 F CB 1.027 40.088 39.000 0.101 0.000 1.170 144 F HN 0.655 nan 8.300 nan 0.000 0.450 145 H N 3.908 122.642 119.070 -0.559 0.000 3.068 145 H HA 0.393 4.947 4.556 -0.003 0.000 0.342 145 H C -2.070 172.992 175.328 -0.443 0.000 1.284 145 H CA -1.259 54.521 56.048 -0.446 0.000 1.181 145 H CB 0.752 30.380 29.762 -0.223 0.000 1.898 145 H HN 0.871 nan 8.280 nan 0.000 0.540 146 L N 1.887 123.100 121.223 -0.017 0.000 2.410 146 L HA 0.541 4.880 4.340 -0.002 0.000 0.273 146 L C 0.408 177.499 176.870 0.368 0.000 1.152 146 L CA 0.371 55.265 54.840 0.090 0.000 0.855 146 L CB 0.650 42.801 42.059 0.154 0.000 1.129 146 L HN 0.970 nan 8.230 nan 0.000 0.463 147 A N 4.843 127.825 122.820 0.270 0.000 2.324 147 A HA 0.202 4.521 4.320 -0.002 0.000 0.220 147 A C -0.247 177.611 177.584 0.457 0.000 1.209 147 A CA 0.060 52.354 52.037 0.428 0.000 0.918 147 A CB 0.233 19.357 19.000 0.206 0.000 0.959 147 A HN 0.716 nan 8.150 nan 0.000 0.507 148 Y N -1.032 119.372 120.300 0.174 0.000 2.521 148 Y HA 0.440 4.989 4.550 -0.002 0.000 0.326 148 Y C -3.151 172.805 175.900 0.092 0.000 1.176 148 Y CA -2.012 56.157 58.100 0.116 0.000 1.079 148 Y CB 1.571 40.071 38.460 0.066 0.000 1.341 148 Y HN -0.059 nan 8.280 nan 0.000 0.456 149 P HA 0.164 nan 4.420 nan 0.000 0.272 149 P C 0.120 177.156 177.300 -0.439 0.000 1.223 149 P CA 0.261 62.825 63.100 -0.894 0.000 0.784 149 P CB 0.841 32.236 31.700 -0.509 0.000 0.923 150 E N 1.381 121.302 120.200 -0.465 0.000 2.097 150 E HA -0.275 4.073 4.350 -0.002 0.000 0.196 150 E C 1.399 177.925 176.600 -0.124 0.000 1.000 150 E CA 1.696 57.994 56.400 -0.170 0.000 0.804 150 E CB -0.122 29.506 29.700 -0.119 0.000 0.740 150 E HN 0.638 nan 8.360 nan 0.000 0.454 151 E N 0.868 120.986 120.200 -0.137 0.000 2.338 151 E HA -0.128 4.220 4.350 -0.002 0.000 0.197 151 E C 1.335 177.901 176.600 -0.055 0.000 1.007 151 E CA 0.887 57.234 56.400 -0.087 0.000 0.849 151 E CB -0.047 29.606 29.700 -0.079 0.000 0.774 151 E HN 0.105 nan 8.360 nan 0.000 0.506 152 K N 0.574 120.945 120.400 -0.049 0.000 2.393 152 K HA 0.153 4.472 4.320 -0.002 0.000 0.193 152 K C 0.317 176.947 176.600 0.050 0.000 1.026 152 K CA -0.215 56.074 56.287 0.002 0.000 1.064 152 K CB 0.322 32.828 32.500 0.009 0.000 0.833 152 K HN 0.012 nan 8.250 nan 0.000 0.521 153 R N 1.361 121.890 120.500 0.048 0.000 2.738 153 R HA 0.027 4.366 4.340 -0.002 0.000 0.268 153 R C -0.270 176.062 176.300 0.054 0.000 1.062 153 R CA 0.042 56.213 56.100 0.118 0.000 1.158 153 R CB 0.295 30.631 30.300 0.059 0.000 1.046 153 R HN -0.081 nan 8.270 nan 0.000 0.493 154 D N 2.177 122.659 120.400 0.136 0.000 2.434 154 D HA 0.128 4.767 4.640 -0.002 0.000 0.275 154 D C 0.695 176.993 176.300 -0.003 0.000 1.172 154 D CA -0.223 53.823 54.000 0.077 0.000 0.916 154 D CB 0.424 41.313 40.800 0.149 0.000 1.041 154 D HN 0.442 nan 8.370 nan 0.000 0.501 155 L N 1.435 122.482 121.223 -0.294 0.000 2.261 155 L HA -0.154 4.185 4.340 -0.002 0.000 0.216 155 L C 2.339 179.119 176.870 -0.151 0.000 1.114 155 L CA 1.228 55.733 54.840 -0.559 0.000 0.777 155 L CB -0.535 41.214 42.059 -0.517 0.000 0.910 155 L HN 0.394 nan 8.230 nan 0.000 0.440 156 S N 1.044 116.732 115.700 -0.019 0.000 2.419 156 S HA -0.167 4.302 4.470 -0.002 0.000 0.235 156 S C 1.649 176.342 174.600 0.155 0.000 1.019 156 S CA 1.255 59.485 58.200 0.051 0.000 0.982 156 S CB -0.590 62.631 63.200 0.035 0.000 0.789 156 S HN 0.559 nan 8.310 nan 0.000 0.490 157 I N -4.076 116.658 120.570 0.273 0.000 3.883 157 I HA 0.497 4.666 4.170 -0.002 0.000 0.326 157 I C -0.127 176.335 176.117 0.576 0.000 1.283 157 I CA -1.633 59.905 61.300 0.396 0.000 1.161 157 I CB -0.680 37.520 38.000 0.334 0.000 1.012 157 I HN 0.072 nan 8.210 nan 0.000 0.421 158 W N 3.099 124.449 121.300 0.084 0.000 2.218 158 W HA 0.456 5.115 4.660 -0.002 0.000 0.326 158 W C -2.086 174.303 176.519 -0.217 0.000 1.276 158 W CA -2.126 55.135 57.345 -0.140 0.000 1.210 158 W CB -0.414 28.972 29.460 -0.124 0.000 1.143 158 W HN -0.122 nan 8.180 nan 0.000 0.563 159 P HA -0.083 nan 4.420 nan 0.000 0.263 159 P C 0.229 177.427 177.300 -0.169 0.000 1.175 159 P CA 0.636 63.213 63.100 -0.872 0.000 0.761 159 P CB 0.550 31.192 31.700 -1.763 0.000 0.794 160 K N 0.276 120.725 120.400 0.082 0.000 2.353 160 K HA 0.130 4.449 4.320 -0.002 0.000 0.195 160 K C 0.035 176.697 176.600 0.103 0.000 1.031 160 K CA 0.498 56.867 56.287 0.137 0.000 1.079 160 K CB 0.433 33.041 32.500 0.180 0.000 0.857 160 K HN 0.397 nan 8.250 nan 0.000 0.535 161 T N 3.479 118.080 114.554 0.079 0.000 2.840 161 T HA 0.250 4.599 4.350 -0.002 0.000 0.287 161 T C -2.706 172.043 174.700 0.082 0.000 0.991 161 T CA -1.598 60.549 62.100 0.080 0.000 0.964 161 T CB 2.239 71.149 68.868 0.071 0.000 0.954 161 T HN -0.043 nan 8.240 nan 0.000 0.438 162 P HA 0.151 nan 4.420 nan 0.000 0.274 162 P C 1.020 178.392 177.300 0.119 0.000 1.237 162 P CA -0.411 62.754 63.100 0.108 0.000 0.793 162 P CB 0.836 32.607 31.700 0.118 0.000 0.977 163 S N 0.220 115.974 115.700 0.089 0.000 2.420 163 S HA -0.188 4.280 4.470 -0.002 0.000 0.237 163 S C 1.086 175.741 174.600 0.092 0.000 1.023 163 S CA 1.521 59.770 58.200 0.082 0.000 0.991 163 S CB -1.012 62.221 63.200 0.056 0.000 0.792 163 S HN 0.658 nan 8.310 nan 0.000 0.488 164 D N -0.830 119.627 120.400 0.095 0.000 2.342 164 D HA 0.005 4.644 4.640 -0.002 0.000 0.221 164 D C 1.207 177.565 176.300 0.097 0.000 1.101 164 D CA -0.454 53.593 54.000 0.078 0.000 0.837 164 D CB -0.598 40.228 40.800 0.043 0.000 0.938 164 D HN 0.478 nan 8.370 nan 0.000 0.508 165 Y N 1.839 122.171 120.300 0.052 0.000 2.097 165 Y HA -0.190 4.359 4.550 -0.001 0.000 0.282 165 Y C 2.112 178.105 175.900 0.154 0.000 1.152 165 Y CA 1.806 59.945 58.100 0.065 0.000 1.136 165 Y CB -0.227 38.235 38.460 0.003 0.000 0.975 165 Y HN -0.123 nan 8.280 nan 0.000 0.498 166 I N 0.219 120.970 120.570 0.302 0.000 2.208 166 I HA -0.315 3.853 4.170 -0.002 0.000 0.245 166 I C 2.529 178.725 176.117 0.131 0.000 1.097 166 I CA 1.978 63.462 61.300 0.306 0.000 1.363 166 I CB -0.572 37.524 38.000 0.160 0.000 1.051 166 I HN 0.381 nan 8.210 nan 0.000 0.413 167 E N 1.451 121.689 120.200 0.064 0.000 2.051 167 E HA -0.249 4.100 4.350 -0.002 0.000 0.192 167 E C 2.258 178.869 176.600 0.018 0.000 0.991 167 E CA 1.528 57.947 56.400 0.033 0.000 0.799 167 E CB -0.055 29.658 29.700 0.022 0.000 0.748 167 E HN 0.466 nan 8.360 nan 0.000 0.449 168 A N 0.169 122.974 122.820 -0.025 0.000 1.897 168 A HA -0.110 4.209 4.320 -0.002 0.000 0.215 168 A C 2.402 179.958 177.584 -0.046 0.000 1.181 168 A CA 1.836 53.840 52.037 -0.055 0.000 0.620 168 A CB -0.853 18.083 19.000 -0.105 0.000 0.821 168 A HN 0.356 nan 8.150 nan 0.000 0.443 169 T N 0.697 115.179 114.554 -0.120 0.000 2.746 169 T HA -0.141 4.207 4.350 -0.002 0.000 0.267 169 T C 2.339 177.139 174.700 0.168 0.000 1.039 169 T CA 1.952 64.018 62.100 -0.056 0.000 1.142 169 T CB -0.406 68.266 68.868 -0.326 0.000 0.866 169 T HN 0.773 nan 8.240 nan 0.000 0.444 170 S N 1.492 117.330 115.700 0.231 0.000 2.402 170 S HA -0.094 4.375 4.470 -0.002 0.000 0.229 170 S C 1.976 176.659 174.600 0.139 0.000 1.021 170 S CA 1.241 59.588 58.200 0.245 0.000 0.974 170 S CB -0.287 63.024 63.200 0.184 0.000 0.800 170 S HN 0.430 nan 8.310 nan 0.000 0.484 171 E N 0.944 121.200 120.200 0.093 0.000 2.072 171 E HA -0.117 4.232 4.350 -0.002 0.000 0.190 171 E C 1.827 178.455 176.600 0.047 0.000 0.982 171 E CA 1.055 57.487 56.400 0.055 0.000 0.803 171 E CB -0.747 28.976 29.700 0.038 0.000 0.755 171 E HN 0.648 nan 8.360 nan 0.000 0.453 172 Y N 0.589 120.849 120.300 -0.066 0.000 2.181 172 Y HA -0.107 4.442 4.550 -0.003 0.000 0.288 172 Y C 2.040 177.867 175.900 -0.120 0.000 1.146 172 Y CA 1.773 59.808 58.100 -0.109 0.000 1.164 172 Y CB -0.850 37.531 38.460 -0.132 0.000 0.982 172 Y HN 0.108 nan 8.280 nan 0.000 0.515 173 A N 0.359 123.067 122.820 -0.186 0.000 1.933 173 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 173 A C 2.347 179.705 177.584 -0.377 0.000 1.175 173 A CA 1.924 53.795 52.037 -0.277 0.000 0.628 173 A CB -0.777 18.239 19.000 0.027 0.000 0.814 173 A HN 0.522 nan 8.150 nan 0.000 0.444 174 K N -0.673 119.588 120.400 -0.232 0.000 2.057 174 K HA -0.160 4.159 4.320 -0.002 0.000 0.207 174 K C 1.967 178.385 176.600 -0.305 0.000 1.049 174 K CA 1.731 57.857 56.287 -0.267 0.000 0.931 174 K CB -0.409 32.052 32.500 -0.065 0.000 0.714 174 K HN 0.546 nan 8.250 nan 0.000 0.440 175 C N 0.728 119.867 119.300 -0.268 0.000 2.446 175 C HA -0.017 4.442 4.460 -0.002 0.000 0.277 175 C C 2.490 177.246 174.990 -0.390 0.000 1.275 175 C CA 0.347 59.211 59.018 -0.257 0.000 1.727 175 C CB -0.784 26.855 27.740 -0.169 0.000 2.010 175 C HN 0.494 nan 8.230 nan 0.000 0.486 176 L N 0.565 121.440 121.223 -0.580 0.000 2.083 176 L HA -0.153 4.186 4.340 -0.002 0.000 0.209 176 L C 2.844 179.366 176.870 -0.579 0.000 1.083 176 L CA 1.270 55.680 54.840 -0.717 0.000 0.752 176 L CB -0.606 40.936 42.059 -0.861 0.000 0.899 176 L HN 0.263 nan 8.230 nan 0.000 0.433 177 R N 0.666 120.858 120.500 -0.513 0.000 2.091 177 R HA -0.156 4.183 4.340 -0.002 0.000 0.238 177 R C 2.119 178.256 176.300 -0.271 0.000 1.136 177 R CA 1.601 57.444 56.100 -0.429 0.000 0.959 177 R CB -0.548 29.331 30.300 -0.701 0.000 0.856 177 R HN 0.274 nan 8.270 nan 0.000 0.437 178 L N -0.245 120.823 121.223 -0.258 0.000 2.056 178 L HA -0.113 4.226 4.340 -0.002 0.000 0.207 178 L C 2.190 178.966 176.870 -0.157 0.000 1.078 178 L CA 0.736 55.481 54.840 -0.158 0.000 0.749 178 L CB -0.572 41.407 42.059 -0.133 0.000 0.901 178 L HN 0.237 nan 8.230 nan 0.000 0.433 179 L N 0.322 121.396 121.223 -0.249 0.000 2.131 179 L HA -0.104 4.235 4.340 -0.002 0.000 0.210 179 L C 2.580 179.314 176.870 -0.226 0.000 1.092 179 L CA 1.878 56.567 54.840 -0.251 0.000 0.759 179 L CB -0.688 41.130 42.059 -0.403 0.000 0.903 179 L HN 0.126 nan 8.230 nan 0.000 0.435 180 A N -1.427 121.224 122.820 -0.281 0.000 1.902 180 A HA -0.191 4.127 4.320 -0.002 0.000 0.217 180 A C 2.266 179.778 177.584 -0.121 0.000 1.181 180 A CA 2.216 54.117 52.037 -0.227 0.000 0.623 180 A CB -1.222 17.690 19.000 -0.147 0.000 0.818 180 A HN 0.491 nan 8.150 nan 0.000 0.443 181 T N 0.062 114.642 114.554 0.045 0.000 2.759 181 T HA -0.139 4.210 4.350 -0.002 0.000 0.269 181 T C 1.881 176.650 174.700 0.115 0.000 1.042 181 T CA 1.798 64.001 62.100 0.170 0.000 1.140 181 T CB -0.198 68.728 68.868 0.095 0.000 0.864 181 T HN 0.568 nan 8.240 nan 0.000 0.455 182 K N 0.466 120.882 120.400 0.026 0.000 2.057 182 K HA 0.003 4.322 4.320 -0.002 0.000 0.206 182 K C 2.314 178.928 176.600 0.023 0.000 1.050 182 K CA 0.843 57.143 56.287 0.022 0.000 0.935 182 K CB -0.282 32.214 32.500 -0.007 0.000 0.715 182 K HN 0.162 nan 8.250 nan 0.000 0.439 183 V N 0.948 120.846 119.914 -0.027 0.000 2.358 183 V HA -0.203 3.916 4.120 -0.002 0.000 0.246 183 V C 1.945 178.030 176.094 -0.014 0.000 1.047 183 V CA 1.638 63.900 62.300 -0.062 0.000 1.035 183 V CB -0.558 31.188 31.823 -0.128 0.000 0.658 183 V HN 0.223 nan 8.190 nan 0.000 0.452 184 F N 1.032 121.002 119.950 0.034 0.000 2.171 184 F HA -0.211 4.314 4.527 -0.003 0.000 0.300 184 F C 2.652 178.472 175.800 0.033 0.000 1.090 184 F CA 1.613 59.630 58.000 0.029 0.000 1.293 184 F CB -0.355 38.665 39.000 0.035 0.000 1.013 184 F HN 0.199 nan 8.300 nan 0.000 0.486 185 K N 0.417 120.948 120.400 0.219 0.000 2.062 185 K HA 0.079 4.398 4.320 -0.002 0.000 0.205 185 K C 2.082 178.747 176.600 0.109 0.000 1.051 185 K CA 1.068 57.436 56.287 0.136 0.000 0.941 185 K CB -1.470 31.089 32.500 0.097 0.000 0.719 185 K HN 0.289 nan 8.250 nan 0.000 0.440 186 A N 0.907 123.780 122.820 0.087 0.000 1.933 186 A HA 0.033 4.352 4.320 -0.002 0.000 0.218 186 A C 2.439 180.078 177.584 0.091 0.000 1.175 186 A CA 1.501 53.579 52.037 0.068 0.000 0.628 186 A CB -0.338 18.685 19.000 0.038 0.000 0.814 186 A HN 0.425 nan 8.150 nan 0.000 0.444 187 L N -0.686 120.595 121.223 0.097 0.000 2.109 187 L HA -0.115 4.224 4.340 -0.002 0.000 0.207 187 L C 2.819 179.842 176.870 0.255 0.000 1.086 187 L CA 1.223 56.146 54.840 0.137 0.000 0.760 187 L CB -0.438 41.633 42.059 0.019 0.000 0.910 187 L HN 0.333 nan 8.230 nan 0.000 0.437 188 S N -0.207 115.610 115.700 0.195 0.000 2.348 188 S HA -0.158 4.310 4.470 -0.002 0.000 0.221 188 S C 2.054 176.731 174.600 0.127 0.000 1.033 188 S CA 1.274 59.569 58.200 0.158 0.000 1.010 188 S CB -0.300 62.968 63.200 0.113 0.000 0.891 188 S HN 0.150 nan 8.310 nan 0.000 0.442 189 V N 1.877 121.856 119.914 0.109 0.000 2.380 189 V HA -0.199 3.920 4.120 -0.002 0.000 0.251 189 V C 2.601 178.752 176.094 0.095 0.000 1.063 189 V CA 1.960 64.311 62.300 0.085 0.000 1.055 189 V CB -1.566 30.300 31.823 0.071 0.000 0.657 189 V HN 0.610 nan 8.190 nan 0.000 0.455 190 G N -0.415 108.467 108.800 0.136 0.000 2.422 190 G HA2 -0.187 3.771 3.960 -0.002 0.000 0.218 190 G HA3 -0.187 3.771 3.960 -0.002 0.000 0.218 190 G C 1.418 176.385 174.900 0.113 0.000 1.146 190 G CA 0.620 45.812 45.100 0.153 0.000 0.769 190 G HN 0.518 nan 8.290 nan 0.000 0.547 191 L N 0.441 121.729 121.223 0.108 0.000 2.591 191 L HA 0.256 4.595 4.340 -0.002 0.000 0.228 191 L C 1.899 178.783 176.870 0.022 0.000 1.133 191 L CA 0.356 55.207 54.840 0.019 0.000 0.880 191 L CB -0.055 42.004 42.059 0.001 0.000 1.033 191 L HN 0.367 nan 8.230 nan 0.000 0.450 192 G N 0.594 109.419 108.800 0.042 0.000 2.147 192 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.244 192 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.244 192 G C 0.032 174.951 174.900 0.030 0.000 1.005 192 G CA -0.021 45.098 45.100 0.031 0.000 0.713 192 G HN 0.247 nan 8.290 nan 0.000 0.515 193 L N -0.340 120.908 121.223 0.041 0.000 2.365 193 L HA 0.611 4.950 4.340 -0.002 0.000 0.267 193 L C 0.666 177.558 176.870 0.038 0.000 1.033 193 L CA -1.388 53.473 54.840 0.036 0.000 0.802 193 L CB 0.607 42.691 42.059 0.042 0.000 1.267 193 L HN -0.052 nan 8.230 nan 0.000 0.457 194 E N 1.138 121.355 120.200 0.029 0.000 2.415 194 E HA 0.027 4.376 4.350 -0.002 0.000 0.262 194 E C -1.673 174.948 176.600 0.036 0.000 1.038 194 E CA -1.581 54.835 56.400 0.028 0.000 0.921 194 E CB 0.411 30.122 29.700 0.019 0.000 0.950 194 E HN 0.298 nan 8.360 nan 0.000 0.438 195 P HA -0.190 nan 4.420 nan 0.000 0.217 195 P C 0.271 177.601 177.300 0.050 0.000 1.158 195 P CA 1.507 64.636 63.100 0.048 0.000 0.887 195 P CB 0.261 31.985 31.700 0.041 0.000 0.792 196 D N -2.207 118.212 120.400 0.031 0.000 2.328 196 D HA 0.013 4.652 4.640 -0.002 0.000 0.221 196 D C 1.830 178.125 176.300 -0.008 0.000 1.072 196 D CA 0.088 54.099 54.000 0.017 0.000 0.850 196 D CB -0.053 40.754 40.800 0.011 0.000 0.922 196 D HN -0.012 nan 8.370 nan 0.000 0.516 197 R N 1.306 121.807 120.500 0.002 0.000 2.088 197 R HA -0.087 4.252 4.340 -0.002 0.000 0.232 197 R C 2.204 178.473 176.300 -0.052 0.000 1.136 197 R CA 1.250 57.341 56.100 -0.014 0.000 0.926 197 R CB -0.891 29.415 30.300 0.009 0.000 0.837 197 R HN 0.131 nan 8.270 nan 0.000 0.429 198 L N 0.165 121.361 121.223 -0.045 0.000 2.012 198 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 198 L C 2.611 179.252 176.870 -0.381 0.000 1.073 198 L CA 2.064 56.830 54.840 -0.123 0.000 0.748 198 L CB -0.652 41.412 42.059 0.008 0.000 0.891 198 L HN 0.439 nan 8.230 nan 0.000 0.431 199 E N 0.593 120.509 120.200 -0.473 0.000 2.153 199 E HA -0.278 4.070 4.350 -0.002 0.000 0.194 199 E C 2.241 178.641 176.600 -0.334 0.000 0.988 199 E CA 1.204 57.203 56.400 -0.669 0.000 0.811 199 E CB 0.083 29.581 29.700 -0.336 0.000 0.746 199 E HN 0.307 nan 8.360 nan 0.000 0.466 200 K N 0.331 120.618 120.400 -0.189 0.000 2.057 200 K HA -0.151 4.168 4.320 -0.002 0.000 0.206 200 K C 1.786 178.317 176.600 -0.115 0.000 1.050 200 K CA 1.313 57.531 56.287 -0.114 0.000 0.935 200 K CB 0.098 32.559 32.500 -0.066 0.000 0.715 200 K HN 0.069 nan 8.250 nan 0.000 0.439 201 E N 0.542 120.666 120.200 -0.128 0.000 2.338 201 E HA -0.106 4.242 4.350 -0.002 0.000 0.197 201 E C 1.699 178.229 176.600 -0.117 0.000 1.007 201 E CA 1.137 57.477 56.400 -0.100 0.000 0.849 201 E CB 0.222 29.874 29.700 -0.080 0.000 0.774 201 E HN 0.373 nan 8.360 nan 0.000 0.506 202 V N -3.790 116.014 119.914 -0.184 0.000 3.596 202 V HA 0.524 4.643 4.120 -0.002 0.000 0.289 202 V C 1.205 177.225 176.094 -0.123 0.000 1.336 202 V CA 0.556 62.756 62.300 -0.166 0.000 1.137 202 V CB 0.243 31.931 31.823 -0.226 0.000 0.966 202 V HN 0.200 nan 8.190 nan 0.000 0.428 203 G N -1.339 107.400 108.800 -0.102 0.000 2.296 203 G HA2 0.212 4.171 3.960 -0.002 0.000 0.188 203 G HA3 0.212 4.171 3.960 -0.002 0.000 0.188 203 G C 1.168 176.044 174.900 -0.041 0.000 1.000 203 G CA 0.122 45.187 45.100 -0.058 0.000 0.672 203 G HN 2.027 nan 8.290 nan 0.000 0.483 204 G N -0.207 108.555 108.800 -0.064 0.000 2.692 204 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.248 204 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.248 204 G C 1.028 175.942 174.900 0.024 0.000 1.340 204 G CA 0.200 45.283 45.100 -0.029 0.000 0.896 204 G HN 1.139 nan 8.290 nan 0.000 0.570 205 L N 0.050 121.299 121.223 0.044 0.000 2.191 205 L HA -0.044 4.294 4.340 -0.002 0.000 0.212 205 L C 2.849 179.761 176.870 0.070 0.000 1.103 205 L CA 2.191 57.082 54.840 0.084 0.000 0.769 205 L CB -0.433 41.673 42.059 0.079 0.000 0.908 205 L HN 0.679 nan 8.230 nan 0.000 0.438 206 E N -0.297 119.923 120.200 0.034 0.000 2.051 206 E HA -0.131 4.218 4.350 -0.002 0.000 0.189 206 E C 2.056 178.665 176.600 0.014 0.000 0.979 206 E CA 0.861 57.270 56.400 0.015 0.000 0.803 206 E CB 0.004 29.708 29.700 0.006 0.000 0.761 206 E HN 0.277 nan 8.360 nan 0.000 0.451 207 E N 0.120 120.329 120.200 0.014 0.000 2.364 207 E HA 0.055 4.404 4.350 -0.002 0.000 0.196 207 E C 0.595 177.207 176.600 0.020 0.000 0.990 207 E CA -0.154 56.252 56.400 0.011 0.000 0.886 207 E CB 0.101 29.799 29.700 -0.003 0.000 0.866 207 E HN 0.141 nan 8.360 nan 0.000 0.493 208 L N 2.304 123.551 121.223 0.039 0.000 2.499 208 L HA 0.113 4.452 4.340 -0.002 0.000 0.273 208 L C -0.324 176.615 176.870 0.115 0.000 1.195 208 L CA 0.448 55.328 54.840 0.066 0.000 0.882 208 L CB -0.045 42.075 42.059 0.103 0.000 1.133 208 L HN -0.033 nan 8.230 nan 0.000 0.483 209 L N 5.957 127.242 121.223 0.102 0.000 2.342 209 L HA 0.524 4.863 4.340 -0.002 0.000 0.271 209 L C -0.588 176.388 176.870 0.176 0.000 1.008 209 L CA -0.779 54.145 54.840 0.141 0.000 0.818 209 L CB 2.093 44.216 42.059 0.106 0.000 1.296 209 L HN 0.486 nan 8.230 nan 0.000 0.427 210 L N 2.997 124.344 121.223 0.206 0.000 2.319 210 L HA 0.439 4.778 4.340 -0.002 0.000 0.281 210 L C -0.679 176.282 176.870 0.153 0.000 1.005 210 L CA -0.626 54.320 54.840 0.178 0.000 0.828 210 L CB 1.653 43.794 42.059 0.136 0.000 1.227 210 L HN 0.548 nan 8.230 nan 0.000 0.415 211 Q N 3.520 123.432 119.800 0.188 0.000 2.282 211 Q HA 0.507 4.846 4.340 -0.002 0.000 0.260 211 Q C -0.715 175.325 176.000 0.068 0.000 0.964 211 Q CA -0.754 55.111 55.803 0.103 0.000 0.880 211 Q CB 3.063 32.009 28.738 0.347 0.000 1.286 211 Q HN 0.477 nan 8.270 nan 0.000 0.445 212 M N 2.400 121.870 119.600 -0.218 0.000 2.205 212 M HA 0.338 4.817 4.480 -0.002 0.000 0.344 212 M C -1.284 174.999 176.300 -0.029 0.000 1.085 212 M CA 0.004 55.193 55.300 -0.185 0.000 1.001 212 M CB 1.067 33.411 32.600 -0.427 0.000 1.626 212 M HN 0.402 nan 8.290 nan 0.000 0.442 213 K N 6.090 126.614 120.400 0.206 0.000 2.502 213 K HA 0.538 4.857 4.320 -0.002 0.000 0.254 213 K C -1.731 174.996 176.600 0.212 0.000 0.947 213 K CA -0.409 56.098 56.287 0.367 0.000 0.834 213 K CB 1.031 33.868 32.500 0.562 0.000 1.112 213 K HN 0.870 nan 8.250 nan 0.000 0.427 214 I N 4.074 124.786 120.570 0.237 0.000 2.315 214 I HA 0.192 4.361 4.170 -0.002 0.000 0.291 214 I C -0.238 175.892 176.117 0.021 0.000 1.006 214 I CA -0.837 60.475 61.300 0.021 0.000 1.265 214 I CB 1.130 39.225 38.000 0.160 0.000 1.387 214 I HN 0.454 nan 8.210 nan 0.000 0.475 215 N N 6.209 124.785 118.700 -0.206 0.000 2.425 215 N HA 0.219 4.958 4.740 -0.002 0.000 0.268 215 N C -1.220 173.921 175.510 -0.614 0.000 0.991 215 N CA -0.391 52.461 53.050 -0.330 0.000 0.931 215 N CB 1.954 40.271 38.487 -0.283 0.000 1.130 215 N HN 0.456 nan 8.380 nan 0.000 0.493 216 Y N 2.824 122.622 120.300 -0.836 0.000 2.334 216 Y HA 0.316 4.864 4.550 -0.003 0.000 0.336 216 Y C -1.278 174.258 175.900 -0.607 0.000 0.960 216 Y CA -0.898 56.707 58.100 -0.826 0.000 1.164 216 Y CB 0.425 38.193 38.460 -1.153 0.000 1.155 216 Y HN 0.387 nan 8.280 nan 0.000 0.478 217 Y N 7.949 127.946 120.300 -0.506 0.000 2.478 217 Y HA 0.441 4.989 4.550 -0.002 0.000 0.329 217 Y C -2.308 173.370 175.900 -0.369 0.000 0.967 217 Y CA -2.698 55.237 58.100 -0.275 0.000 1.255 217 Y CB 0.779 39.184 38.460 -0.092 0.000 1.103 217 Y HN 0.568 nan 8.280 nan 0.000 0.497 218 P HA 0.104 nan 4.420 nan 0.000 0.274 218 P C -0.579 176.900 177.300 0.299 0.000 1.246 218 P CA -0.714 62.368 63.100 -0.030 0.000 0.795 218 P CB 0.827 32.542 31.700 0.025 0.000 1.006 219 K N 0.200 120.721 120.400 0.200 0.000 2.469 219 K HA 0.157 4.475 4.320 -0.002 0.000 0.274 219 K C -0.181 176.551 176.600 0.220 0.000 0.983 219 K CA 0.225 56.608 56.287 0.161 0.000 0.974 219 K CB 0.032 32.596 32.500 0.106 0.000 0.913 219 K HN 0.438 nan 8.250 nan 0.000 0.493 220 C N 4.987 124.231 119.300 -0.092 0.000 2.345 220 C HA 0.375 4.834 4.460 -0.002 0.000 0.323 220 C C -1.341 173.453 174.990 -0.326 0.000 1.276 220 C CA -2.196 56.514 59.018 -0.513 0.000 1.543 220 C CB 0.731 27.807 27.740 -1.106 0.000 2.211 220 C HN 0.720 nan 8.230 nan 0.000 0.493 221 P HA -0.053 nan 4.420 nan 0.000 0.226 221 P C -0.117 177.077 177.300 -0.177 0.000 1.153 221 P CA 1.344 64.351 63.100 -0.155 0.000 0.777 221 P CB 0.250 31.899 31.700 -0.085 0.000 0.794 222 Q N 0.001 119.635 119.800 -0.277 0.000 3.394 222 Q HA 0.183 4.522 4.340 -0.002 0.000 0.285 222 Q C -1.960 173.876 176.000 -0.273 0.000 0.866 222 Q CA -1.509 54.166 55.803 -0.215 0.000 0.844 222 Q CB 1.356 29.994 28.738 -0.167 0.000 1.472 222 Q HN 0.173 nan 8.270 nan 0.000 0.401 223 P HA -0.201 nan 4.420 nan 0.000 0.222 223 P C 0.199 177.380 177.300 -0.198 0.000 1.142 223 P CA 1.236 64.175 63.100 -0.268 0.000 0.788 223 P CB 0.422 32.001 31.700 -0.202 0.000 0.767 224 E N -0.922 119.188 120.200 -0.149 0.000 2.419 224 E HA 0.196 4.544 4.350 -0.002 0.000 0.190 224 E C 1.333 177.873 176.600 -0.100 0.000 1.040 224 E CA -0.142 56.190 56.400 -0.114 0.000 0.900 224 E CB -0.003 29.649 29.700 -0.081 0.000 1.054 224 E HN 0.320 nan 8.360 nan 0.000 0.462 225 L N -0.471 120.683 121.223 -0.114 0.000 2.920 225 L HA 0.394 4.733 4.340 -0.002 0.000 0.257 225 L C 0.611 177.446 176.870 -0.059 0.000 1.150 225 L CA -0.152 54.642 54.840 -0.077 0.000 0.959 225 L CB 0.768 42.788 42.059 -0.066 0.000 1.321 225 L HN -0.020 nan 8.230 nan 0.000 0.555 226 A N 0.179 122.944 122.820 -0.092 0.000 2.486 226 A HA 0.859 5.178 4.320 -0.002 0.000 0.289 226 A C -1.308 176.248 177.584 -0.047 0.000 1.176 226 A CA -0.425 51.596 52.037 -0.026 0.000 0.757 226 A CB 1.722 20.734 19.000 0.019 0.000 1.337 226 A HN 0.012 nan 8.150 nan 0.000 0.423 227 L N -0.143 121.099 121.223 0.032 0.000 2.401 227 L HA 0.515 4.854 4.340 -0.002 0.000 0.266 227 L C 1.411 178.358 176.870 0.128 0.000 0.991 227 L CA -0.570 54.272 54.840 0.002 0.000 0.818 227 L CB 2.353 44.388 42.059 -0.041 0.000 1.321 227 L HN 0.963 nan 8.230 nan 0.000 0.413 228 G N 1.920 110.771 108.800 0.085 0.000 2.394 228 G HA2 0.070 4.029 3.960 -0.002 0.000 0.214 228 G HA3 0.070 4.029 3.960 -0.002 0.000 0.214 228 G C 0.306 175.406 174.900 0.334 0.000 1.176 228 G CA 0.613 45.875 45.100 0.270 0.000 0.786 228 G HN 0.291 nan 8.290 nan 0.000 0.533 229 V N 0.743 120.764 119.914 0.178 0.000 2.709 229 V HA 0.400 4.518 4.120 -0.002 0.000 0.308 229 V C -0.275 175.864 176.094 0.075 0.000 1.062 229 V CA -1.319 61.072 62.300 0.152 0.000 0.901 229 V CB 1.729 33.679 31.823 0.211 0.000 1.003 229 V HN 0.630 nan 8.190 nan 0.000 0.425 230 E N 3.439 123.663 120.200 0.040 0.000 2.410 230 E HA 0.572 4.920 4.350 -0.002 0.000 0.255 230 E C 0.207 176.877 176.600 0.117 0.000 1.194 230 E CA -0.411 56.002 56.400 0.022 0.000 0.955 230 E CB 0.763 30.456 29.700 -0.012 0.000 0.988 230 E HN 0.921 nan 8.360 nan 0.000 0.461 231 A N 2.105 124.959 122.820 0.056 0.000 2.488 231 A HA 0.307 4.626 4.320 -0.002 0.000 0.249 231 A C -0.182 177.476 177.584 0.123 0.000 1.083 231 A CA 0.053 52.151 52.037 0.101 0.000 0.768 231 A CB -0.264 18.816 19.000 0.134 0.000 1.017 231 A HN 0.822 nan 8.150 nan 0.000 0.496 232 H N -0.303 118.699 119.070 -0.113 0.000 2.904 232 H HA 0.610 5.165 4.556 -0.001 0.000 0.290 232 H C -1.122 174.095 175.328 -0.186 0.000 1.437 232 H CA -0.118 55.845 56.048 -0.142 0.000 1.147 232 H CB 0.446 30.104 29.762 -0.174 0.000 1.824 232 H HN 0.772 nan 8.280 nan 0.000 0.505 233 T N -0.512 114.012 114.554 -0.050 0.000 2.885 233 T HA 0.346 4.695 4.350 -0.002 0.000 0.285 233 T C -0.643 174.173 174.700 0.193 0.000 1.019 233 T CA -0.879 61.246 62.100 0.041 0.000 1.010 233 T CB 1.852 70.804 68.868 0.141 0.000 1.022 233 T HN 0.414 nan 8.240 nan 0.000 0.466 234 D N 1.666 122.215 120.400 0.248 0.000 2.351 234 D HA 0.224 4.863 4.640 -0.002 0.000 0.251 234 D C 1.581 178.013 176.300 0.220 0.000 1.137 234 D CA -0.526 53.623 54.000 0.249 0.000 0.879 234 D CB 1.542 42.504 40.800 0.270 0.000 1.181 234 D HN 0.534 nan 8.370 nan 0.000 0.448 235 V N 0.384 120.414 119.914 0.194 0.000 3.573 235 V HA 0.001 4.119 4.120 -0.002 0.000 0.270 235 V C 1.009 177.360 176.094 0.427 0.000 1.221 235 V CA 0.170 62.640 62.300 0.284 0.000 1.163 235 V CB -0.917 31.011 31.823 0.174 0.000 0.847 235 V HN 0.413 nan 8.190 nan 0.000 0.468 236 S N 0.821 116.735 115.700 0.357 0.000 2.633 236 S HA 0.650 5.119 4.470 -0.002 0.000 0.257 236 S C 1.376 176.111 174.600 0.225 0.000 1.265 236 S CA 0.140 58.534 58.200 0.324 0.000 0.980 236 S CB 1.228 64.647 63.200 0.366 0.000 1.017 236 S HN 0.755 nan 8.310 nan 0.000 0.577 237 A N -0.070 122.864 122.820 0.192 0.000 1.887 237 A HA 0.508 4.827 4.320 -0.002 0.000 0.212 237 A C 0.732 178.415 177.584 0.165 0.000 1.198 237 A CA 0.303 52.463 52.037 0.206 0.000 0.628 237 A CB -0.490 18.696 19.000 0.311 0.000 0.847 237 A HN 0.703 nan 8.150 nan 0.000 0.449 238 L N -0.956 120.340 121.223 0.121 0.000 2.434 238 L HA 0.497 4.836 4.340 -0.002 0.000 0.260 238 L C -1.343 175.502 176.870 -0.042 0.000 0.983 238 L CA -0.611 54.183 54.840 -0.076 0.000 0.820 238 L CB 2.729 44.625 42.059 -0.272 0.000 1.361 238 L HN -0.019 nan 8.230 nan 0.000 0.410 239 T N 1.321 115.754 114.554 -0.202 0.000 2.879 239 T HA 0.609 4.958 4.350 -0.002 0.000 0.290 239 T C -1.061 173.420 174.700 -0.364 0.000 0.993 239 T CA -0.365 61.673 62.100 -0.103 0.000 0.975 239 T CB 1.028 69.969 68.868 0.123 0.000 0.981 239 T HN 0.122 nan 8.240 nan 0.000 0.439 240 F N 2.960 122.871 119.950 -0.065 0.000 2.449 240 F HA 0.651 5.177 4.527 -0.002 0.000 0.342 240 F C 0.079 175.868 175.800 -0.018 0.000 1.127 240 F CA -0.998 56.967 58.000 -0.058 0.000 0.975 240 F CB 1.026 39.964 39.000 -0.104 0.000 1.146 240 F HN 0.325 nan 8.300 nan 0.000 0.444 241 I N 4.410 125.079 120.570 0.164 0.000 2.569 241 I HA 0.528 4.697 4.170 -0.002 0.000 0.296 241 I C -0.799 175.426 176.117 0.180 0.000 1.028 241 I CA -0.745 60.664 61.300 0.181 0.000 1.082 241 I CB 2.119 40.231 38.000 0.186 0.000 1.264 241 I HN 0.394 nan 8.210 nan 0.000 0.429 242 L N 4.538 125.901 121.223 0.234 0.000 2.323 242 L HA 0.675 5.014 4.340 -0.002 0.000 0.265 242 L C -0.919 176.176 176.870 0.375 0.000 1.012 242 L CA -0.808 54.116 54.840 0.140 0.000 0.820 242 L CB 2.055 44.108 42.059 -0.010 0.000 1.334 242 L HN 0.729 nan 8.230 nan 0.000 0.427 243 H N -1.148 118.117 119.070 0.326 0.000 2.960 243 H HA 0.311 4.865 4.556 -0.002 0.000 0.323 243 H C -0.955 174.581 175.328 0.347 0.000 1.326 243 H CA -1.248 55.043 56.048 0.405 0.000 1.124 243 H CB 0.546 30.461 29.762 0.256 0.000 1.853 243 H HN 0.454 nan 8.280 nan 0.000 0.536 244 N N 1.585 120.668 118.700 0.638 0.000 2.758 244 N HA 0.052 4.790 4.740 -0.002 0.000 0.293 244 N C -0.220 175.518 175.510 0.380 0.000 1.273 244 N CA -0.261 53.055 53.050 0.443 0.000 1.022 244 N CB -0.213 38.507 38.487 0.389 0.000 1.334 244 N HN 0.723 nan 8.380 nan 0.000 0.519 245 M N -1.527 118.426 119.600 0.589 0.000 2.612 245 M HA -0.170 4.308 4.480 -0.002 0.000 0.194 245 M C -1.086 175.302 176.300 0.146 0.000 0.530 245 M CA 0.403 55.916 55.300 0.355 0.000 0.548 245 M CB -2.625 30.112 32.600 0.228 0.000 2.013 245 M HN 0.126 nan 8.290 nan 0.000 0.711 246 V N 2.013 121.956 119.914 0.047 0.000 2.417 246 V HA 0.501 4.620 4.120 -0.002 0.000 0.291 246 V C -1.510 174.479 176.094 -0.175 0.000 1.024 246 V CA -1.300 61.000 62.300 0.000 0.000 0.861 246 V CB 2.035 33.880 31.823 0.037 0.000 0.985 246 V HN 0.123 nan 8.190 nan 0.000 0.436 247 P HA 0.330 nan 4.420 nan 0.000 0.272 247 P C 0.433 177.559 177.300 -0.290 0.000 1.223 247 P CA 0.356 63.314 63.100 -0.238 0.000 0.784 247 P CB 1.726 33.312 31.700 -0.191 0.000 0.923 248 G N 1.116 109.774 108.800 -0.236 0.000 4.242 248 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.159 248 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.159 248 G C -0.438 174.371 174.900 -0.152 0.000 0.921 248 G CA -0.181 44.769 45.100 -0.250 0.000 0.910 248 G HN 0.537 nan 8.290 nan 0.000 0.419 249 L N 2.465 123.646 121.223 -0.070 0.000 2.360 249 L HA 0.647 4.986 4.340 -0.002 0.000 0.276 249 L C -0.160 176.771 176.870 0.102 0.000 1.121 249 L CA 0.097 54.967 54.840 0.051 0.000 0.845 249 L CB 0.864 42.984 42.059 0.101 0.000 1.143 249 L HN 0.277 nan 8.230 nan 0.000 0.452 250 Q N 5.106 125.021 119.800 0.193 0.000 2.375 250 Q HA 0.589 4.928 4.340 -0.002 0.000 0.271 250 Q C -1.594 174.751 176.000 0.575 0.000 1.074 250 Q CA -0.992 55.008 55.803 0.329 0.000 0.808 250 Q CB 2.515 31.418 28.738 0.276 0.000 1.327 250 Q HN 0.462 nan 8.270 nan 0.000 0.441 251 L N 2.002 123.568 121.223 0.571 0.000 2.341 251 L HA 0.436 4.774 4.340 -0.002 0.000 0.278 251 L C -0.631 176.428 176.870 0.316 0.000 1.005 251 L CA -0.484 54.666 54.840 0.516 0.000 0.818 251 L CB 0.707 43.035 42.059 0.447 0.000 1.259 251 L HN 0.661 nan 8.230 nan 0.000 0.418 252 F N 4.581 124.368 119.950 -0.272 0.000 2.462 252 F HA 0.269 4.796 4.527 -0.001 0.000 0.354 252 F C -0.548 175.056 175.800 -0.326 0.000 1.192 252 F CA -0.489 57.034 58.000 -0.796 0.000 1.173 252 F CB -0.023 38.211 39.000 -1.277 0.000 1.402 252 F HN 0.336 nan 8.300 nan 0.000 0.595 253 Y N 4.421 124.329 120.300 -0.653 0.000 2.335 253 Y HA 0.310 4.858 4.550 -0.002 0.000 0.338 253 Y C 0.459 175.942 175.900 -0.695 0.000 0.977 253 Y CA -1.206 56.481 58.100 -0.688 0.000 1.114 253 Y CB 0.721 38.697 38.460 -0.807 0.000 1.182 253 Y HN 0.684 nan 8.280 nan 0.000 0.463 254 E N 4.032 123.554 120.200 -1.130 0.000 2.328 254 E HA -0.284 4.065 4.350 -0.002 0.000 0.233 254 E C 0.994 177.185 176.600 -0.682 0.000 1.219 254 E CA 0.855 56.739 56.400 -0.859 0.000 0.717 254 E CB -1.462 27.758 29.700 -0.801 0.000 1.210 254 E HN 1.227 nan 8.360 nan 0.000 0.381 255 G N -0.081 108.135 108.800 -0.973 0.000 2.162 255 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.260 255 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.260 255 G C 0.096 174.501 174.900 -0.824 0.000 0.976 255 G CA 0.997 45.536 45.100 -0.933 0.000 0.655 255 G HN 0.299 nan 8.290 nan 0.000 0.533 256 K N -1.294 118.603 120.400 -0.839 0.000 2.426 256 K HA 0.447 4.766 4.320 -0.002 0.000 0.251 256 K C -1.012 175.447 176.600 -0.234 0.000 0.941 256 K CA -1.017 55.079 56.287 -0.320 0.000 0.808 256 K CB 1.570 34.006 32.500 -0.106 0.000 1.265 256 K HN 0.102 nan 8.250 nan 0.000 0.432 257 W N 2.292 123.714 121.300 0.204 0.000 2.437 257 W HA 0.236 4.895 4.660 -0.002 0.000 0.312 257 W C -0.139 176.482 176.519 0.170 0.000 1.242 257 W CA -0.533 56.960 57.345 0.247 0.000 1.340 257 W CB 0.722 30.319 29.460 0.228 0.000 1.327 257 W HN 0.076 nan 8.180 nan 0.000 0.476 258 V N 3.862 124.013 119.914 0.396 0.000 2.539 258 V HA 0.368 4.487 4.120 -0.002 0.000 0.292 258 V C 0.321 176.587 176.094 0.287 0.000 1.045 258 V CA -0.646 61.841 62.300 0.312 0.000 0.945 258 V CB 1.607 33.638 31.823 0.346 0.000 0.993 258 V HN 0.359 nan 8.190 nan 0.000 0.464 259 T N 4.112 118.780 114.554 0.191 0.000 2.767 259 T HA 0.587 4.936 4.350 -0.002 0.000 0.284 259 T C 0.211 174.969 174.700 0.096 0.000 0.973 259 T CA -0.190 61.988 62.100 0.129 0.000 0.996 259 T CB 1.326 70.239 68.868 0.075 0.000 0.927 259 T HN 0.927 nan 8.240 nan 0.000 0.456 260 A N 4.142 127.014 122.820 0.087 0.000 2.401 260 A HA 0.454 4.773 4.320 -0.002 0.000 0.259 260 A C 0.374 178.013 177.584 0.091 0.000 1.103 260 A CA -0.392 51.701 52.037 0.093 0.000 0.789 260 A CB 0.225 19.274 19.000 0.082 0.000 1.035 260 A HN 0.802 nan 8.150 nan 0.000 0.491 261 K N 0.640 121.106 120.400 0.111 0.000 2.087 261 K HA 0.400 4.719 4.320 -0.002 0.000 0.255 261 K C -0.913 175.712 176.600 0.042 0.000 0.988 261 K CA -0.490 55.819 56.287 0.038 0.000 0.915 261 K CB 1.212 33.700 32.500 -0.020 0.000 1.043 261 K HN 0.686 nan 8.250 nan 0.000 0.457 262 C N 2.329 121.651 119.300 0.037 0.000 2.373 262 C HA 0.282 4.741 4.460 -0.002 0.000 0.354 262 C C -0.009 174.976 174.990 -0.007 0.000 1.249 262 C CA -0.906 58.182 59.018 0.117 0.000 1.784 262 C CB -0.673 27.164 27.740 0.161 0.000 2.408 262 C HN 0.360 nan 8.230 nan 0.000 0.542 263 V N 6.704 126.565 119.914 -0.089 0.000 2.334 263 V HA 0.275 4.393 4.120 -0.002 0.000 0.281 263 V C -2.137 173.920 176.094 -0.062 0.000 1.016 263 V CA -1.486 60.718 62.300 -0.161 0.000 0.832 263 V CB 1.333 32.929 31.823 -0.378 0.000 0.999 263 V HN 0.696 nan 8.190 nan 0.000 0.439 264 P HA 0.112 nan 4.420 nan 0.000 0.261 264 P C 0.108 177.395 177.300 -0.022 0.000 1.183 264 P CA 0.621 63.707 63.100 -0.024 0.000 0.761 264 P CB 0.200 31.888 31.700 -0.020 0.000 0.785 265 D N -0.417 119.972 120.400 -0.018 0.000 3.046 265 D HA -0.148 4.491 4.640 -0.002 0.000 0.210 265 D C 0.161 176.532 176.300 0.119 0.000 1.124 265 D CA 1.659 55.672 54.000 0.022 0.000 0.986 265 D CB -1.619 39.182 40.800 0.002 0.000 1.118 265 D HN 0.520 nan 8.370 nan 0.000 0.416 266 S N -0.490 115.255 115.700 0.075 0.000 2.693 266 S HA 0.719 5.187 4.470 -0.002 0.000 0.276 266 S C 0.262 174.922 174.600 0.100 0.000 1.192 266 S CA -0.788 57.500 58.200 0.147 0.000 0.994 266 S CB 2.067 65.332 63.200 0.107 0.000 1.012 266 S HN 0.210 nan 8.310 nan 0.000 0.550 267 I N 1.484 122.120 120.570 0.109 0.000 2.447 267 I HA 0.298 4.467 4.170 -0.002 0.000 0.287 267 I C -0.875 175.279 176.117 0.062 0.000 1.023 267 I CA -1.085 60.235 61.300 0.032 0.000 1.083 267 I CB 2.090 40.035 38.000 -0.092 0.000 1.245 267 I HN 0.413 nan 8.210 nan 0.000 0.434 268 V N 6.906 126.841 119.914 0.035 0.000 2.614 268 V HA 0.250 4.369 4.120 -0.002 0.000 0.291 268 V C 0.173 176.184 176.094 -0.138 0.000 1.049 268 V CA 0.067 62.310 62.300 -0.096 0.000 1.038 268 V CB 1.322 33.086 31.823 -0.098 0.000 0.980 268 V HN 0.681 nan 8.190 nan 0.000 0.481 269 M N 5.071 124.506 119.600 -0.276 0.000 2.326 269 M HA 0.491 4.970 4.480 -0.002 0.000 0.306 269 M C -1.290 174.767 176.300 -0.405 0.000 1.054 269 M CA -0.467 54.587 55.300 -0.409 0.000 0.922 269 M CB 1.514 33.837 32.600 -0.462 0.000 1.632 269 M HN 0.684 nan 8.290 nan 0.000 0.436 270 H N 4.617 123.498 119.070 -0.316 0.000 2.469 270 H HA 0.451 5.006 4.556 -0.002 0.000 0.342 270 H C -0.703 174.525 175.328 -0.166 0.000 1.115 270 H CA -0.535 55.400 56.048 -0.189 0.000 1.204 270 H CB 2.046 31.737 29.762 -0.117 0.000 1.492 270 H HN 0.576 nan 8.280 nan 0.000 0.499 271 I N 2.330 122.927 120.570 0.045 0.000 2.395 271 I HA 0.131 4.299 4.170 -0.002 0.000 0.289 271 I C 1.223 177.413 176.117 0.123 0.000 1.023 271 I CA 0.155 61.473 61.300 0.029 0.000 1.350 271 I CB 1.013 39.040 38.000 0.044 0.000 1.409 271 I HN 0.595 nan 8.210 nan 0.000 0.507 272 G N 3.860 112.733 108.800 0.122 0.000 2.552 272 G HA2 0.272 4.231 3.960 -0.002 0.000 0.324 272 G HA3 0.272 4.231 3.960 -0.002 0.000 0.324 272 G C 0.457 175.436 174.900 0.131 0.000 1.217 272 G CA -0.315 44.880 45.100 0.158 0.000 0.989 272 G HN 0.567 nan 8.290 nan 0.000 0.490 273 D N -0.100 120.380 120.400 0.134 0.000 2.149 273 D HA -0.140 4.498 4.640 -0.002 0.000 0.194 273 D C 2.591 178.839 176.300 -0.087 0.000 1.001 273 D CA 1.939 55.961 54.000 0.037 0.000 0.849 273 D CB -0.286 40.575 40.800 0.101 0.000 0.939 273 D HN 0.346 nan 8.370 nan 0.000 0.449 274 T N 0.680 115.235 114.554 0.002 0.000 2.720 274 T HA -0.097 4.252 4.350 -0.002 0.000 0.268 274 T C 2.098 176.785 174.700 -0.021 0.000 1.037 274 T CA 0.628 62.712 62.100 -0.026 0.000 1.144 274 T CB -0.191 68.710 68.868 0.054 0.000 0.864 274 T HN 0.168 nan 8.240 nan 0.000 0.444 275 L N 0.346 121.604 121.223 0.059 0.000 2.240 275 L HA 0.054 4.393 4.340 -0.002 0.000 0.211 275 L C 2.726 179.658 176.870 0.104 0.000 1.106 275 L CA 0.948 55.858 54.840 0.117 0.000 0.793 275 L CB -0.370 41.804 42.059 0.191 0.000 0.927 275 L HN 0.357 nan 8.230 nan 0.000 0.446 276 E N 1.050 121.275 120.200 0.043 0.000 2.072 276 E HA -0.214 4.135 4.350 -0.002 0.000 0.191 276 E C 2.264 178.772 176.600 -0.153 0.000 0.985 276 E CA 1.131 57.548 56.400 0.028 0.000 0.801 276 E CB 0.057 29.782 29.700 0.043 0.000 0.750 276 E HN 0.445 nan 8.360 nan 0.000 0.452 277 I N 0.886 121.194 120.570 -0.436 0.000 2.202 277 I HA -0.276 3.893 4.170 -0.002 0.000 0.242 277 I C 2.437 178.429 176.117 -0.209 0.000 1.091 277 I CA 0.841 61.729 61.300 -0.687 0.000 1.368 277 I CB -0.188 37.378 38.000 -0.723 0.000 1.058 277 I HN 0.200 nan 8.210 nan 0.000 0.410 278 L N 0.384 121.539 121.223 -0.113 0.000 2.079 278 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 278 L C 2.414 179.290 176.870 0.010 0.000 1.081 278 L CA 1.747 56.570 54.840 -0.029 0.000 0.752 278 L CB -0.625 41.432 42.059 -0.004 0.000 0.896 278 L HN 0.391 nan 8.230 nan 0.000 0.433 279 S N -1.506 114.209 115.700 0.026 0.000 2.631 279 S HA -0.009 4.459 4.470 -0.002 0.000 0.217 279 S C 0.909 175.522 174.600 0.022 0.000 0.958 279 S CA 0.149 58.347 58.200 -0.004 0.000 0.920 279 S CB -0.338 62.819 63.200 -0.071 0.000 0.776 279 S HN 0.536 nan 8.310 nan 0.000 0.517 280 N N 0.980 119.737 118.700 0.095 0.000 2.735 280 N HA -0.181 4.558 4.740 -0.002 0.000 0.248 280 N C 0.837 176.485 175.510 0.231 0.000 1.083 280 N CA 1.264 54.437 53.050 0.205 0.000 0.703 280 N CB -1.580 36.974 38.487 0.111 0.000 1.005 280 N HN 1.144 nan 8.380 nan 0.000 0.550 281 G N -1.611 107.352 108.800 0.272 0.000 2.194 281 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.236 281 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.236 281 G C 1.027 175.989 174.900 0.102 0.000 0.987 281 G CA 0.738 45.975 45.100 0.229 0.000 0.635 281 G HN 0.560 nan 8.290 nan 0.000 0.520 282 K N -0.637 119.769 120.400 0.009 0.000 2.002 282 K HA 0.026 4.344 4.320 -0.002 0.000 0.209 282 K C 0.739 177.320 176.600 -0.032 0.000 1.048 282 K CA 1.055 57.284 56.287 -0.097 0.000 0.930 282 K CB -0.053 32.277 32.500 -0.284 0.000 0.714 282 K HN 0.499 nan 8.250 nan 0.000 0.438 283 Y N 1.613 121.961 120.300 0.081 0.000 2.316 283 Y HA 0.099 4.647 4.550 -0.002 0.000 0.331 283 Y C 0.299 176.255 175.900 0.093 0.000 1.083 283 Y CA -1.075 57.074 58.100 0.081 0.000 1.206 283 Y CB 0.848 39.353 38.460 0.075 0.000 1.195 283 Y HN -0.204 nan 8.280 nan 0.000 0.497 284 K N 2.217 122.781 120.400 0.273 0.000 2.201 284 K HA 0.182 4.501 4.320 -0.002 0.000 0.278 284 K C -0.394 176.322 176.600 0.194 0.000 1.027 284 K CA -0.392 56.017 56.287 0.203 0.000 0.909 284 K CB 1.814 34.415 32.500 0.168 0.000 1.062 284 K HN 0.481 nan 8.250 nan 0.000 0.465 285 S N 4.373 120.188 115.700 0.191 0.000 2.466 285 S HA 0.307 4.776 4.470 -0.002 0.000 0.313 285 S C 0.060 174.788 174.600 0.214 0.000 1.078 285 S CA -0.733 57.587 58.200 0.200 0.000 1.115 285 S CB -0.254 63.054 63.200 0.181 0.000 1.006 285 S HN 0.543 nan 8.310 nan 0.000 0.487 286 I N 5.030 125.752 120.570 0.252 0.000 2.638 286 I HA 0.285 4.454 4.170 -0.002 0.000 0.286 286 I C -0.326 175.988 176.117 0.329 0.000 1.088 286 I CA -0.690 60.769 61.300 0.264 0.000 1.397 286 I CB 0.707 38.876 38.000 0.283 0.000 1.414 286 I HN 0.560 nan 8.210 nan 0.000 0.566 287 L N 7.703 129.077 121.223 0.251 0.000 2.331 287 L HA 0.295 4.634 4.340 -0.002 0.000 0.278 287 L C -0.148 176.927 176.870 0.342 0.000 1.106 287 L CA -0.063 54.891 54.840 0.190 0.000 0.824 287 L CB 0.266 42.392 42.059 0.112 0.000 1.142 287 L HN 0.651 nan 8.230 nan 0.000 0.443 288 H N 3.298 122.456 119.070 0.146 0.000 2.990 288 H HA 0.765 5.320 4.556 -0.002 0.000 0.343 288 H C -1.297 174.158 175.328 0.212 0.000 1.270 288 H CA -1.252 55.001 56.048 0.342 0.000 1.118 288 H CB 1.749 31.650 29.762 0.233 0.000 1.861 288 H HN 0.651 nan 8.280 nan 0.000 0.544 289 R N 0.184 120.849 120.500 0.274 0.000 2.781 289 R HA 0.691 5.030 4.340 -0.002 0.000 0.268 289 R C -1.314 175.018 176.300 0.054 0.000 1.047 289 R CA -0.959 55.166 56.100 0.041 0.000 0.925 289 R CB 1.523 31.657 30.300 -0.277 0.000 1.246 289 R HN 0.794 nan 8.270 nan 0.000 0.456 290 G N 1.136 109.918 108.800 -0.029 0.000 2.687 290 G HA2 0.553 4.511 3.960 -0.002 0.000 0.301 290 G HA3 0.553 4.511 3.960 -0.002 0.000 0.301 290 G C -1.023 173.747 174.900 -0.217 0.000 1.416 290 G CA -0.916 44.112 45.100 -0.119 0.000 1.005 290 G HN 0.323 nan 8.290 nan 0.000 0.509 291 L N 1.553 122.618 121.223 -0.262 0.000 2.360 291 L HA 0.722 5.061 4.340 -0.002 0.000 0.271 291 L C 0.635 177.316 176.870 -0.316 0.000 1.057 291 L CA -1.091 53.592 54.840 -0.262 0.000 0.803 291 L CB 1.733 43.646 42.059 -0.244 0.000 1.207 291 L HN 0.462 nan 8.230 nan 0.000 0.445 292 V N -0.530 119.233 119.914 -0.252 0.000 3.166 292 V HA 0.758 4.877 4.120 -0.002 0.000 0.317 292 V C -0.808 175.145 176.094 -0.234 0.000 1.136 292 V CA -0.659 61.508 62.300 -0.222 0.000 1.035 292 V CB 1.855 33.594 31.823 -0.140 0.000 1.110 292 V HN 1.023 nan 8.190 nan 0.000 0.450 293 N N -0.794 117.799 118.700 -0.178 0.000 2.853 293 N HA 0.449 5.188 4.740 -0.002 0.000 0.258 293 N C -0.291 175.190 175.510 -0.049 0.000 1.444 293 N CA -0.462 52.518 53.050 -0.117 0.000 0.837 293 N CB 1.673 40.101 38.487 -0.098 0.000 1.489 293 N HN 0.789 nan 8.380 nan 0.000 0.529 294 K N -1.296 119.109 120.400 0.009 0.000 2.358 294 K HA 0.299 4.618 4.320 -0.002 0.000 0.197 294 K C -0.054 176.582 176.600 0.060 0.000 1.025 294 K CA 0.234 56.526 56.287 0.009 0.000 1.104 294 K CB 0.237 32.725 32.500 -0.020 0.000 0.855 294 K HN 0.606 nan 8.250 nan 0.000 0.531 295 E N 0.781 121.058 120.200 0.129 0.000 2.434 295 E HA 0.151 4.500 4.350 -0.002 0.000 0.207 295 E C -0.500 176.171 176.600 0.118 0.000 0.929 295 E CA 0.200 56.663 56.400 0.104 0.000 1.001 295 E CB 0.683 30.417 29.700 0.056 0.000 1.016 295 E HN 0.113 nan 8.360 nan 0.000 0.502 296 K N 1.031 121.531 120.400 0.167 0.000 2.525 296 K HA 0.360 4.679 4.320 -0.002 0.000 0.254 296 K C -1.112 175.541 176.600 0.088 0.000 0.934 296 K CA -0.610 55.760 56.287 0.138 0.000 0.802 296 K CB 3.271 35.891 32.500 0.199 0.000 1.295 296 K HN -0.194 nan 8.250 nan 0.000 0.433 297 V N 2.802 122.750 119.914 0.058 0.000 2.572 297 V HA 0.167 4.285 4.120 -0.002 0.000 0.291 297 V C 0.385 176.480 176.094 0.002 0.000 1.039 297 V CA -0.022 62.266 62.300 -0.020 0.000 1.055 297 V CB 0.690 32.481 31.823 -0.053 0.000 0.969 297 V HN 0.639 nan 8.190 nan 0.000 0.482 298 R N 4.885 125.381 120.500 -0.007 0.000 2.589 298 R HA 0.786 5.124 4.340 -0.002 0.000 0.293 298 R C -1.273 175.093 176.300 0.109 0.000 0.963 298 R CA -0.592 55.550 56.100 0.070 0.000 0.905 298 R CB 1.262 31.572 30.300 0.017 0.000 1.144 298 R HN 0.707 nan 8.270 nan 0.000 0.459 299 I N 2.224 122.858 120.570 0.107 0.000 2.686 299 I HA 0.330 4.499 4.170 -0.002 0.000 0.295 299 I C -0.842 175.257 176.117 -0.029 0.000 1.114 299 I CA -0.747 60.505 61.300 -0.080 0.000 1.038 299 I CB 2.492 40.359 38.000 -0.222 0.000 1.238 299 I HN 0.796 nan 8.210 nan 0.000 0.420 300 S N 3.470 119.049 115.700 -0.201 0.000 2.564 300 S HA 0.614 5.082 4.470 -0.002 0.000 0.274 300 S C -1.904 172.609 174.600 -0.144 0.000 1.124 300 S CA -0.769 57.479 58.200 0.080 0.000 0.869 300 S CB 2.010 65.375 63.200 0.275 0.000 1.105 300 S HN 0.624 nan 8.310 nan 0.000 0.472 301 W N 1.476 122.859 121.300 0.138 0.000 2.391 301 W HA 0.624 5.284 4.660 -0.001 0.000 0.312 301 W C -0.292 176.263 176.519 0.060 0.000 1.003 301 W CA -0.861 56.545 57.345 0.102 0.000 1.375 301 W CB 1.764 31.260 29.460 0.060 0.000 1.253 301 W HN 0.988 nan 8.180 nan 0.000 0.416 302 A N 2.839 125.735 122.820 0.126 0.000 2.304 302 A HA 0.721 5.040 4.320 -0.002 0.000 0.323 302 A C -0.784 176.577 177.584 -0.372 0.000 1.195 302 A CA -0.480 51.471 52.037 -0.143 0.000 0.826 302 A CB 1.313 20.136 19.000 -0.295 0.000 1.184 302 A HN 0.288 nan 8.150 nan 0.000 0.496 303 V N 3.419 123.148 119.914 -0.309 0.000 2.334 303 V HA 0.364 4.483 4.120 -0.002 0.000 0.281 303 V C -1.060 174.888 176.094 -0.244 0.000 1.016 303 V CA -0.163 62.011 62.300 -0.211 0.000 0.832 303 V CB 0.413 32.228 31.823 -0.013 0.000 0.999 303 V HN 0.688 nan 8.190 nan 0.000 0.439 304 F N 3.142 123.212 119.950 0.199 0.000 2.405 304 F HA 0.399 4.925 4.527 -0.002 0.000 0.355 304 F C 0.612 176.516 175.800 0.172 0.000 1.121 304 F CA -0.621 57.496 58.000 0.195 0.000 1.112 304 F CB 0.795 39.933 39.000 0.229 0.000 1.126 304 F HN 0.321 nan 8.300 nan 0.000 0.481 305 C N 3.615 123.103 119.300 0.314 0.000 2.227 305 C HA 0.358 4.817 4.460 -0.002 0.000 0.333 305 C C 0.121 175.219 174.990 0.179 0.000 1.145 305 C CA -0.978 58.186 59.018 0.243 0.000 1.643 305 C CB -1.540 26.358 27.740 0.263 0.000 2.185 305 C HN 0.758 nan 8.230 nan 0.000 0.497 306 E N 4.985 125.232 120.200 0.079 0.000 2.212 306 E HA 0.499 4.848 4.350 -0.002 0.000 0.270 306 E C -2.487 173.962 176.600 -0.251 0.000 0.956 306 E CA -1.716 54.562 56.400 -0.204 0.000 0.825 306 E CB 1.592 31.083 29.700 -0.349 0.000 1.167 306 E HN 0.404 nan 8.360 nan 0.000 0.400 307 P HA 0.213 nan 4.420 nan 0.000 0.280 307 P C -2.594 174.554 177.300 -0.253 0.000 1.272 307 P CA -1.988 60.956 63.100 -0.260 0.000 0.819 307 P CB 0.046 31.609 31.700 -0.228 0.000 1.122 308 P HA -0.012 nan 4.420 nan 0.000 0.265 308 P C 0.868 178.185 177.300 0.028 0.000 1.193 308 P CA 0.201 63.287 63.100 -0.023 0.000 0.765 308 P CB 0.640 32.342 31.700 0.003 0.000 0.823 309 K N 2.642 123.118 120.400 0.127 0.000 2.209 309 K HA -0.124 4.195 4.320 -0.002 0.000 0.204 309 K C 0.405 177.126 176.600 0.202 0.000 1.048 309 K CA 1.430 57.891 56.287 0.290 0.000 0.940 309 K CB -0.123 32.576 32.500 0.332 0.000 0.729 309 K HN 0.303 nan 8.250 nan 0.000 0.451 310 D N -0.259 120.214 120.400 0.121 0.000 2.473 310 D HA 0.017 4.655 4.640 -0.002 0.000 0.242 310 D C 1.988 178.325 176.300 0.062 0.000 1.106 310 D CA 0.581 54.634 54.000 0.088 0.000 0.854 310 D CB 0.531 41.372 40.800 0.069 0.000 1.192 310 D HN 0.328 nan 8.370 nan 0.000 0.503 311 K N 0.933 121.364 120.400 0.051 0.000 2.283 311 K HA 0.034 4.352 4.320 -0.002 0.000 0.202 311 K C 1.225 177.840 176.600 0.025 0.000 1.048 311 K CA 0.786 57.092 56.287 0.032 0.000 0.948 311 K CB -0.143 32.370 32.500 0.022 0.000 0.742 311 K HN 0.171 nan 8.250 nan 0.000 0.458 312 I N 0.474 121.062 120.570 0.030 0.000 2.545 312 I HA 0.275 4.444 4.170 -0.002 0.000 0.292 312 I C -0.938 175.199 176.117 0.033 0.000 1.040 312 I CA -1.368 59.944 61.300 0.020 0.000 1.068 312 I CB 2.691 40.690 38.000 -0.001 0.000 1.251 312 I HN -0.141 nan 8.210 nan 0.000 0.424 313 V N 7.006 126.934 119.914 0.023 0.000 2.348 313 V HA 0.299 4.417 4.120 -0.002 0.000 0.270 313 V C 0.168 176.270 176.094 0.012 0.000 1.037 313 V CA -0.445 61.870 62.300 0.025 0.000 0.872 313 V CB 1.016 32.850 31.823 0.019 0.000 1.002 313 V HN 0.429 nan 8.190 nan 0.000 0.464 314 L N 7.264 128.494 121.223 0.011 0.000 2.305 314 L HA 0.635 4.973 4.340 -0.002 0.000 0.281 314 L C 0.172 177.025 176.870 -0.030 0.000 1.085 314 L CA -0.091 54.737 54.840 -0.021 0.000 0.813 314 L CB 0.592 42.626 42.059 -0.041 0.000 1.157 314 L HN 0.748 nan 8.230 nan 0.000 0.436 315 K N 2.557 122.940 120.400 -0.029 0.000 2.642 315 K HA 0.554 4.873 4.320 -0.002 0.000 0.290 315 K C -3.128 173.475 176.600 0.006 0.000 1.006 315 K CA -1.920 54.367 56.287 0.000 0.000 0.869 315 K CB 1.240 33.754 32.500 0.023 0.000 1.499 315 K HN 0.028 nan 8.250 nan 0.000 0.403 316 P HA 0.053 nan 4.420 nan 0.000 0.265 316 P C -0.432 176.885 177.300 0.029 0.000 1.193 316 P CA -0.094 63.039 63.100 0.055 0.000 0.765 316 P CB 0.367 32.131 31.700 0.106 0.000 0.823 317 L N 6.111 127.344 121.223 0.017 0.000 2.483 317 L HA 0.033 4.372 4.340 -0.002 0.000 0.275 317 L C -1.038 175.840 176.870 0.013 0.000 1.220 317 L CA -1.239 53.607 54.840 0.010 0.000 0.833 317 L CB -0.054 42.009 42.059 0.006 0.000 1.102 317 L HN 0.357 nan 8.230 nan 0.000 0.490 318 P HA -0.182 nan 4.420 nan 0.000 0.215 318 P C 0.993 178.297 177.300 0.007 0.000 1.157 318 P CA 1.186 64.292 63.100 0.009 0.000 0.874 318 P CB 0.235 31.939 31.700 0.006 0.000 0.790 319 E N -1.378 118.826 120.200 0.005 0.000 2.209 319 E HA -0.127 4.222 4.350 -0.002 0.000 0.196 319 E C 1.573 178.173 176.600 0.001 0.000 0.993 319 E CA 1.088 57.490 56.400 0.003 0.000 0.819 319 E CB -0.588 29.114 29.700 0.003 0.000 0.745 319 E HN 0.225 nan 8.360 nan 0.000 0.477 320 M N 0.078 119.679 119.600 0.003 0.000 2.495 320 M HA 0.130 4.609 4.480 -0.002 0.000 0.237 320 M C -0.219 176.087 176.300 0.009 0.000 1.131 320 M CA 0.250 55.550 55.300 0.001 0.000 1.032 320 M CB 0.314 32.915 32.600 0.002 0.000 1.513 320 M HN -0.193 nan 8.290 nan 0.000 0.488 321 V N 0.494 120.414 119.914 0.011 0.000 2.604 321 V HA 0.647 4.766 4.120 -0.002 0.000 0.305 321 V C -0.006 176.092 176.094 0.006 0.000 1.043 321 V CA -0.512 61.795 62.300 0.012 0.000 0.888 321 V CB 1.983 33.818 31.823 0.019 0.000 0.995 321 V HN 0.462 nan 8.190 nan 0.000 0.429 322 S N 2.495 118.197 115.700 0.003 0.000 2.656 322 S HA 0.512 4.981 4.470 -0.002 0.000 0.273 322 S C 0.436 175.035 174.600 -0.001 0.000 1.168 322 S CA -0.348 57.852 58.200 0.001 0.000 0.817 322 S CB 1.496 64.696 63.200 -0.001 0.000 1.146 322 S HN 0.248 nan 8.310 nan 0.000 0.475 323 V N 1.408 121.320 119.914 -0.002 0.000 2.469 323 V HA -0.105 4.014 4.120 -0.002 0.000 0.251 323 V C 2.237 178.328 176.094 -0.006 0.000 1.064 323 V CA 2.103 64.401 62.300 -0.004 0.000 1.066 323 V CB -0.929 30.892 31.823 -0.003 0.000 0.667 323 V HN 0.834 nan 8.190 nan 0.000 0.461 324 E N -0.164 120.032 120.200 -0.006 0.000 2.371 324 E HA 0.064 4.413 4.350 -0.002 0.000 0.194 324 E C 0.899 177.493 176.600 -0.010 0.000 1.012 324 E CA 0.334 56.729 56.400 -0.008 0.000 0.860 324 E CB 0.278 29.973 29.700 -0.008 0.000 0.811 324 E HN 0.516 nan 8.360 nan 0.000 0.502 325 S N 2.725 118.420 115.700 -0.008 0.000 2.130 325 S HA 0.250 4.719 4.470 -0.002 0.000 0.165 325 S C -2.478 172.119 174.600 -0.006 0.000 1.677 325 S CA -1.092 57.102 58.200 -0.009 0.000 1.227 325 S CB 1.584 64.780 63.200 -0.007 0.000 1.115 325 S HN 0.045 nan 8.310 nan 0.000 0.452 326 P HA 0.181 nan 4.420 nan 0.000 0.270 326 P C -0.246 177.049 177.300 -0.008 0.000 1.223 326 P CA -0.272 62.823 63.100 -0.009 0.000 0.785 326 P CB 0.532 32.222 31.700 -0.017 0.000 0.923 327 A N 2.705 125.528 122.820 0.005 0.000 2.546 327 A HA -0.006 4.313 4.320 -0.002 0.000 0.243 327 A C 1.216 178.787 177.584 -0.022 0.000 1.063 327 A CA 0.245 52.298 52.037 0.026 0.000 0.757 327 A CB -0.431 18.597 19.000 0.046 0.000 0.991 327 A HN 0.501 nan 8.150 nan 0.000 0.503 328 K N 0.797 121.168 120.400 -0.047 0.000 2.393 328 K HA 0.199 4.518 4.320 -0.002 0.000 0.193 328 K C -1.114 175.111 176.600 -0.625 0.000 1.026 328 K CA 0.606 56.687 56.287 -0.342 0.000 1.064 328 K CB 0.160 32.373 32.500 -0.478 0.000 0.833 328 K HN 0.666 nan 8.250 nan 0.000 0.521 329 F N 0.780 120.730 119.950 -0.000 0.000 2.591 329 F HA 0.327 4.852 4.527 -0.003 0.000 0.309 329 F C -2.317 173.474 175.800 -0.015 0.000 1.098 329 F CA -2.760 55.236 58.000 -0.006 0.000 0.937 329 F CB 1.286 40.281 39.000 -0.008 0.000 1.250 329 F HN -0.190 nan 8.300 nan 0.000 0.447 330 P HA 0.376 nan 4.420 nan 0.000 0.278 330 P C -2.852 174.490 177.300 0.069 0.000 1.266 330 P CA -1.822 61.322 63.100 0.074 0.000 0.807 330 P CB 0.476 32.193 31.700 0.029 0.000 1.094 331 P HA 0.376 nan 4.420 nan 0.000 0.276 331 P C -0.305 177.010 177.300 0.025 0.000 1.235 331 P CA 0.156 63.274 63.100 0.030 0.000 0.772 331 P CB 0.574 32.288 31.700 0.024 0.000 0.871 332 R N 0.300 120.817 120.500 0.027 0.000 2.692 332 R HA 0.465 4.804 4.340 -0.002 0.000 0.269 332 R C -0.273 176.063 176.300 0.059 0.000 1.030 332 R CA -0.755 55.371 56.100 0.042 0.000 0.882 332 R CB 1.719 32.055 30.300 0.060 0.000 1.250 332 R HN 0.441 nan 8.270 nan 0.000 0.465 333 T N -1.754 112.848 114.554 0.081 0.000 2.847 333 T HA 0.213 4.562 4.350 -0.002 0.000 0.279 333 T C 0.975 175.789 174.700 0.189 0.000 0.984 333 T CA -0.573 61.598 62.100 0.117 0.000 0.988 333 T CB 0.555 69.487 68.868 0.106 0.000 1.040 333 T HN 0.442 nan 8.240 nan 0.000 0.528 334 F N 1.515 121.498 119.950 0.055 0.000 2.095 334 F HA -0.003 4.523 4.527 -0.001 0.000 0.298 334 F C 2.626 178.489 175.800 0.106 0.000 1.104 334 F CA 1.882 59.933 58.000 0.084 0.000 1.232 334 F CB -1.150 37.889 39.000 0.066 0.000 0.987 334 F HN 0.750 nan 8.300 nan 0.000 0.475 335 A N -0.124 122.758 122.820 0.104 0.000 1.908 335 A HA -0.255 4.064 4.320 -0.002 0.000 0.218 335 A C 2.121 179.687 177.584 -0.030 0.000 1.181 335 A CA 1.933 53.958 52.037 -0.020 0.000 0.627 335 A CB -0.907 18.125 19.000 0.054 0.000 0.818 335 A HN 0.628 nan 8.150 nan 0.000 0.445 336 Q N -1.831 117.989 119.800 0.034 0.000 2.167 336 Q HA -0.192 4.146 4.340 -0.002 0.000 0.202 336 Q C 2.034 178.075 176.000 0.068 0.000 0.970 336 Q CA 1.521 57.347 55.803 0.039 0.000 0.855 336 Q CB -0.297 28.471 28.738 0.051 0.000 0.911 336 Q HN 0.927 nan 8.270 nan 0.000 0.438 337 H N 0.909 119.967 119.070 -0.020 0.000 2.326 337 H HA -0.048 4.507 4.556 -0.001 0.000 0.301 337 H C 1.758 177.076 175.328 -0.017 0.000 1.081 337 H CA 1.569 57.615 56.048 -0.003 0.000 1.334 337 H CB -0.092 29.658 29.762 -0.019 0.000 1.385 337 H HN 0.133 nan 8.280 nan 0.000 0.504 338 I N 0.140 120.561 120.570 -0.248 0.000 2.179 338 I HA -0.215 3.954 4.170 -0.002 0.000 0.242 338 I C 2.420 178.426 176.117 -0.186 0.000 1.088 338 I CA 1.699 62.813 61.300 -0.311 0.000 1.357 338 I CB -0.241 37.546 38.000 -0.355 0.000 1.051 338 I HN 0.323 nan 8.210 nan 0.000 0.409 339 E N 0.510 120.648 120.200 -0.104 0.000 2.110 339 E HA -0.289 4.060 4.350 -0.002 0.000 0.193 339 E C 2.158 178.772 176.600 0.023 0.000 0.988 339 E CA 1.496 57.871 56.400 -0.042 0.000 0.804 339 E CB -0.357 29.324 29.700 -0.032 0.000 0.745 339 E HN 0.478 nan 8.360 nan 0.000 0.458 340 H N 0.415 119.453 119.070 -0.054 0.000 2.389 340 H HA -0.023 4.532 4.556 -0.001 0.000 0.299 340 H C 1.597 176.935 175.328 0.017 0.000 1.081 340 H CA 1.636 57.700 56.048 0.027 0.000 1.345 340 H CB 0.301 30.076 29.762 0.020 0.000 1.393 340 H HN 0.110 nan 8.280 nan 0.000 0.520 341 K N 0.257 120.583 120.400 -0.122 0.000 2.097 341 K HA -0.048 4.271 4.320 -0.002 0.000 0.205 341 K C 2.512 179.024 176.600 -0.146 0.000 1.050 341 K CA 0.920 57.105 56.287 -0.170 0.000 0.938 341 K CB 0.141 32.514 32.500 -0.213 0.000 0.718 341 K HN 0.260 nan 8.250 nan 0.000 0.442 342 L N -0.084 121.074 121.223 -0.108 0.000 2.156 342 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 342 L C 2.315 179.162 176.870 -0.037 0.000 1.095 342 L CA 0.682 55.474 54.840 -0.080 0.000 0.770 342 L CB -0.343 41.675 42.059 -0.068 0.000 0.914 342 L HN 0.095 nan 8.230 nan 0.000 0.439 343 F N 1.141 120.991 119.950 -0.168 0.000 2.293 343 F HA -0.023 4.502 4.527 -0.004 0.000 0.300 343 F C 2.075 177.769 175.800 -0.177 0.000 1.086 343 F CA 0.992 58.900 58.000 -0.155 0.000 1.375 343 F CB -0.507 38.403 39.000 -0.150 0.000 1.045 343 F HN -0.059 nan 8.300 nan 0.000 0.516 344 G N 0.131 108.731 108.800 -0.333 0.000 2.434 344 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.214 344 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.214 344 G C 1.852 176.568 174.900 -0.307 0.000 1.202 344 G CA 1.525 46.395 45.100 -0.384 0.000 0.788 344 G HN 0.507 nan 8.290 nan 0.000 0.539 345 K N 0.376 120.649 120.400 -0.211 0.000 2.026 345 K HA 0.034 4.353 4.320 -0.002 0.000 0.208 345 K C 2.504 179.000 176.600 -0.175 0.000 1.048 345 K CA 2.349 58.538 56.287 -0.163 0.000 0.929 345 K CB -1.517 30.910 32.500 -0.121 0.000 0.713 345 K HN 0.594 nan 8.250 nan 0.000 0.439 346 E N 0.028 120.119 120.200 -0.182 0.000 2.070 346 E HA -0.241 4.108 4.350 -0.002 0.000 0.197 346 E C 2.516 178.993 176.600 -0.206 0.000 1.004 346 E CA 2.781 59.087 56.400 -0.157 0.000 0.805 346 E CB -1.552 28.086 29.700 -0.103 0.000 0.744 346 E HN 0.882 nan 8.360 nan 0.000 0.451 347 Q N -0.735 118.850 119.800 -0.359 0.000 1.993 347 Q HA 0.340 4.679 4.340 -0.002 0.000 0.202 347 Q C 1.625 177.487 176.000 -0.229 0.000 0.984 347 Q CA 3.704 59.290 55.803 -0.363 0.000 0.837 347 Q CB -0.529 27.832 28.738 -0.628 0.000 0.902 347 Q HN 1.610 nan 8.270 nan 0.000 0.423 348 E N 0.000 120.068 120.200 -0.221 0.000 2.725 348 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 348 E CA 0.000 nan 56.400 nan 0.000 0.976 348 E CB 0.000 nan 29.700 nan 0.000 0.812 348 E HN 0.000 nan 8.360 nan 0.000 0.440