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 3f9g_1_B DATA FIRST_RESID 3 DATA SEQUENCE FRKMAFPSGK VEGCMVQVTC GTTTLNGLWL DDTVYCPRHV ICTAEDMLNP DATA SEQUENCE NYEDLLIRKS NHSFLVQAGN VQLRVIGHSM QNCLLRLKVD TSNPKTPKYK DATA SEQUENCE FVRIQPGQTF SVLACYNGSP SGVYQCAMRP NHTIKGSAXX XSCGSVGFNI DATA SEQUENCE DYDCVSFCYM HHMELPTGVH AGTDLEGKFY GPFVDRQTAQ AAGTDTTITL DATA SEQUENCE NVLAWLYAAV INGDRWFLNR FTTTLNDFNL VAMKYNYEPL TQDHVDILGP DATA SEQUENCE LSAQTGIAVL DMCAALKELL QNGMNGRTIL GSTILEDEFT PFDVVRQC 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.844 175.800 0.074 0.000 0.967 3 F CA 0.000 57.983 58.000 -0.029 0.000 1.383 3 F CB 0.000 38.908 39.000 -0.153 0.000 1.145 4 R N 2.969 123.454 120.500 -0.026 0.000 2.594 4 R HA 0.271 4.532 4.340 -0.131 0.000 0.272 4 R C 1.519 177.965 176.300 0.244 0.000 1.074 4 R CA -0.007 56.153 56.100 0.101 0.000 1.105 4 R CB 0.662 30.967 30.300 0.010 0.000 1.008 4 R HN 0.401 nan 8.270 nan 0.000 0.472 5 K N 2.460 123.033 120.400 0.287 0.000 1.980 5 K HA -0.188 4.053 4.320 -0.131 0.000 0.223 5 K C 0.213 176.815 176.600 0.005 0.000 1.052 5 K CA 1.690 58.057 56.287 0.135 0.000 0.974 5 K CB -0.343 32.136 32.500 -0.035 0.000 0.734 5 K HN 0.803 nan 8.250 nan 0.000 0.447 6 M N -1.313 118.259 119.600 -0.046 0.000 4.043 6 M HA -0.226 4.176 4.480 -0.131 0.000 0.157 6 M C -0.532 175.651 176.300 -0.195 0.000 1.532 6 M CA 0.374 55.612 55.300 -0.104 0.000 1.096 6 M CB -0.221 32.306 32.600 -0.121 0.000 1.346 6 M HN 0.342 nan 8.290 nan 0.000 0.195 7 A N 4.511 127.237 122.820 -0.158 0.000 2.249 7 A HA 0.811 5.052 4.320 -0.131 0.000 0.281 7 A C -0.497 176.952 177.584 -0.224 0.000 1.127 7 A CA -0.309 51.612 52.037 -0.194 0.000 0.833 7 A CB 0.335 19.279 19.000 -0.093 0.000 1.140 7 A HN 0.645 nan 8.150 nan 0.000 0.502 8 F N -0.222 119.669 119.950 -0.099 0.000 2.382 8 F HA 0.390 4.839 4.527 -0.131 0.000 0.331 8 F C -1.714 174.151 175.800 0.108 0.000 1.121 8 F CA -1.582 56.424 58.000 0.010 0.000 1.183 8 F CB 0.226 39.242 39.000 0.027 0.000 1.207 8 F HN 0.240 nan 8.300 nan 0.000 0.555 9 P HA 0.013 nan 4.420 nan 0.000 0.262 9 P C 0.236 177.703 177.300 0.280 0.000 1.199 9 P CA 0.257 63.497 63.100 0.233 0.000 0.763 9 P CB 0.576 32.380 31.700 0.175 0.000 0.790 10 S N 1.935 117.778 115.700 0.239 0.000 2.527 10 S HA -0.021 4.370 4.470 -0.131 0.000 0.222 10 S C 2.127 176.768 174.600 0.068 0.000 0.985 10 S CA 0.565 58.899 58.200 0.224 0.000 0.921 10 S CB -1.025 62.310 63.200 0.226 0.000 0.772 10 S HN 0.461 nan 8.310 nan 0.000 0.529 11 G N 2.715 111.555 108.800 0.066 0.000 2.599 11 G HA2 -0.310 3.572 3.960 -0.131 0.000 0.219 11 G HA3 -0.310 3.572 3.960 -0.131 0.000 0.219 11 G C 1.485 176.379 174.900 -0.010 0.000 1.193 11 G CA 1.174 46.293 45.100 0.031 0.000 0.778 11 G HN 0.594 nan 8.290 nan 0.000 0.589 12 K N -0.259 120.117 120.400 -0.040 0.000 2.211 12 K HA 0.047 4.288 4.320 -0.131 0.000 0.203 12 K C 2.496 179.035 176.600 -0.101 0.000 1.050 12 K CA 0.878 57.123 56.287 -0.069 0.000 0.945 12 K CB -0.017 32.434 32.500 -0.081 0.000 0.732 12 K HN 0.313 nan 8.250 nan 0.000 0.451 13 V N 1.113 120.913 119.914 -0.190 0.000 2.599 13 V HA -0.123 3.918 4.120 -0.131 0.000 0.245 13 V C 1.795 177.857 176.094 -0.052 0.000 1.046 13 V CA 1.217 63.410 62.300 -0.177 0.000 1.065 13 V CB -0.285 31.216 31.823 -0.536 0.000 0.703 13 V HN 0.262 nan 8.190 nan 0.000 0.464 14 E N 1.087 121.271 120.200 -0.028 0.000 2.086 14 E HA -0.246 4.026 4.350 -0.131 0.000 0.200 14 E C 2.219 178.835 176.600 0.026 0.000 1.012 14 E CA 1.596 58.009 56.400 0.021 0.000 0.812 14 E CB -0.506 29.215 29.700 0.035 0.000 0.743 14 E HN 0.632 nan 8.360 nan 0.000 0.453 15 G N -0.204 108.599 108.800 0.006 0.000 2.625 15 G HA2 -0.201 3.680 3.960 -0.131 0.000 0.214 15 G HA3 -0.201 3.680 3.960 -0.131 0.000 0.214 15 G C 1.213 176.109 174.900 -0.006 0.000 1.132 15 G CA 0.584 45.685 45.100 0.002 0.000 0.782 15 G HN 0.295 nan 8.290 nan 0.000 0.538 16 C N 0.511 119.807 119.300 -0.006 0.000 2.906 16 C HA 0.427 4.808 4.460 -0.131 0.000 0.274 16 C C 0.571 175.602 174.990 0.068 0.000 1.257 16 C CA -0.751 58.259 59.018 -0.013 0.000 1.695 16 C CB -0.746 26.943 27.740 -0.084 0.000 1.958 16 C HN 0.232 nan 8.230 nan 0.000 0.619 17 M N 2.505 122.151 119.600 0.077 0.000 2.084 17 M HA 0.382 4.783 4.480 -0.131 0.000 0.351 17 M C -0.064 176.291 176.300 0.091 0.000 1.240 17 M CA 0.045 55.387 55.300 0.070 0.000 1.083 17 M CB 0.359 32.994 32.600 0.058 0.000 1.593 17 M HN 0.205 nan 8.290 nan 0.000 0.463 18 V N 1.757 121.710 119.914 0.064 0.000 3.166 18 V HA 0.676 4.718 4.120 -0.131 0.000 0.317 18 V C -0.626 175.446 176.094 -0.036 0.000 1.136 18 V CA -1.023 61.285 62.300 0.014 0.000 1.035 18 V CB 2.042 33.841 31.823 -0.039 0.000 1.110 18 V HN 0.825 nan 8.190 nan 0.000 0.450 19 Q N 0.665 120.424 119.800 -0.067 0.000 2.307 19 Q HA 0.702 4.963 4.340 -0.131 0.000 0.262 19 Q C -1.804 174.141 176.000 -0.093 0.000 0.961 19 Q CA -0.585 55.169 55.803 -0.081 0.000 0.882 19 Q CB 2.063 30.752 28.738 -0.081 0.000 1.264 19 Q HN 0.779 nan 8.270 nan 0.000 0.446 20 V N 3.309 123.172 119.914 -0.086 0.000 2.495 20 V HA 0.530 4.571 4.120 -0.131 0.000 0.298 20 V C -0.557 175.511 176.094 -0.045 0.000 1.031 20 V CA -0.532 61.727 62.300 -0.069 0.000 0.871 20 V CB 2.024 33.798 31.823 -0.082 0.000 0.988 20 V HN 0.867 nan 8.190 nan 0.000 0.432 21 T N 3.305 117.849 114.554 -0.017 0.000 2.879 21 T HA 0.473 4.744 4.350 -0.131 0.000 0.290 21 T C -0.979 173.729 174.700 0.015 0.000 0.993 21 T CA -0.377 61.716 62.100 -0.012 0.000 0.975 21 T CB 1.398 70.246 68.868 -0.034 0.000 0.981 21 T HN 0.837 nan 8.240 nan 0.000 0.439 22 C N 3.287 122.594 119.300 0.012 0.000 2.481 22 C HA 0.813 5.195 4.460 -0.131 0.000 0.324 22 C C 1.304 176.265 174.990 -0.048 0.000 1.170 22 C CA 0.996 59.991 59.018 -0.037 0.000 1.361 22 C CB -0.330 27.425 27.740 0.024 0.000 1.977 22 C HN 1.319 nan 8.230 nan 0.000 0.459 23 G N 4.766 113.515 108.800 -0.085 0.000 2.591 23 G HA2 -0.319 3.562 3.960 -0.131 0.000 0.298 23 G HA3 -0.319 3.562 3.960 -0.131 0.000 0.298 23 G C 1.014 175.894 174.900 -0.033 0.000 1.195 23 G CA 0.992 46.057 45.100 -0.059 0.000 0.989 23 G HN 1.421 nan 8.290 nan 0.000 0.551 24 T N 1.050 115.595 114.554 -0.015 0.000 3.065 24 T HA 0.398 4.669 4.350 -0.131 0.000 0.252 24 T C 1.218 175.920 174.700 0.004 0.000 1.099 24 T CA 1.881 63.977 62.100 -0.006 0.000 1.063 24 T CB -0.580 68.288 68.868 0.000 0.000 0.948 24 T HN 1.368 nan 8.240 nan 0.000 0.506 25 T N 0.461 115.022 114.554 0.011 0.000 2.829 25 T HA 0.627 4.898 4.350 -0.131 0.000 0.282 25 T C -0.336 174.364 174.700 -0.000 0.000 0.990 25 T CA -0.624 61.489 62.100 0.021 0.000 1.028 25 T CB 1.652 70.554 68.868 0.057 0.000 0.951 25 T HN -0.067 nan 8.240 nan 0.000 0.460 26 T N 4.299 118.843 114.554 -0.018 0.000 2.855 26 T HA 0.721 4.992 4.350 -0.131 0.000 0.281 26 T C -0.552 174.111 174.700 -0.062 0.000 1.007 26 T CA -0.654 61.413 62.100 -0.054 0.000 1.009 26 T CB 0.919 69.732 68.868 -0.093 0.000 0.983 26 T HN 0.827 nan 8.240 nan 0.000 0.455 27 L N 0.264 121.441 121.223 -0.077 0.000 2.801 27 L HA 0.693 4.954 4.340 -0.131 0.000 0.264 27 L C -0.967 175.849 176.870 -0.090 0.000 1.086 27 L CA -1.223 53.569 54.840 -0.080 0.000 0.920 27 L CB 0.617 42.636 42.059 -0.067 0.000 1.529 27 L HN 0.281 nan 8.230 nan 0.000 0.399 28 N N -0.127 118.528 118.700 -0.075 0.000 2.524 28 N HA 0.687 5.349 4.740 -0.131 0.000 0.283 28 N C -0.330 175.132 175.510 -0.079 0.000 1.142 28 N CA 0.217 53.230 53.050 -0.061 0.000 0.984 28 N CB 1.693 40.167 38.487 -0.021 0.000 1.155 28 N HN 1.024 nan 8.380 nan 0.000 0.467 29 G N -0.000 108.761 108.800 -0.065 0.000 2.574 29 G HA2 0.552 4.433 3.960 -0.131 0.000 0.299 29 G HA3 0.552 4.433 3.960 -0.131 0.000 0.299 29 G C -1.239 173.643 174.900 -0.030 0.000 1.298 29 G CA -0.570 44.490 45.100 -0.067 0.000 0.952 29 G HN 0.411 nan 8.290 nan 0.000 0.477 30 L N 1.341 122.552 121.223 -0.021 0.000 2.280 30 L HA 0.423 4.684 4.340 -0.131 0.000 0.287 30 L C -1.104 175.834 176.870 0.112 0.000 1.023 30 L CA -0.979 53.839 54.840 -0.037 0.000 0.819 30 L CB 1.108 43.035 42.059 -0.221 0.000 1.212 30 L HN 0.633 nan 8.230 nan 0.000 0.420 31 W N 8.037 129.267 121.300 -0.117 0.000 2.288 31 W HA 0.503 5.094 4.660 -0.114 0.000 0.325 31 W C -1.690 174.759 176.519 -0.117 0.000 1.019 31 W CA -1.054 56.237 57.345 -0.090 0.000 1.403 31 W CB 0.429 29.843 29.460 -0.076 0.000 1.226 31 W HN 0.237 nan 8.180 nan 0.000 0.391 32 L N 7.930 129.160 121.223 0.012 0.000 2.356 32 L HA 0.301 4.562 4.340 -0.131 0.000 0.277 32 L C 0.635 177.474 176.870 -0.052 0.000 0.996 32 L CA -0.774 53.931 54.840 -0.225 0.000 0.822 32 L CB 1.656 43.398 42.059 -0.529 0.000 1.256 32 L HN 0.421 nan 8.230 nan 0.000 0.413 33 D N 1.698 122.027 120.400 -0.119 0.000 3.608 33 D HA -0.275 4.286 4.640 -0.131 0.000 0.152 33 D C 0.263 176.609 176.300 0.076 0.000 0.971 33 D CA 2.095 56.086 54.000 -0.015 0.000 1.072 33 D CB -0.237 40.621 40.800 0.097 0.000 0.507 33 D HN 0.941 nan 8.370 nan 0.000 0.520 34 D N 0.972 121.455 120.400 0.138 0.000 2.587 34 D HA 0.178 4.739 4.640 -0.131 0.000 0.233 34 D C -0.481 175.899 176.300 0.134 0.000 1.213 34 D CA 0.064 54.179 54.000 0.193 0.000 0.827 34 D CB -0.085 40.781 40.800 0.110 0.000 1.006 34 D HN 0.137 nan 8.370 nan 0.000 0.490 35 T N -0.708 113.939 114.554 0.156 0.000 2.912 35 T HA 0.448 4.719 4.350 -0.131 0.000 0.299 35 T C -0.597 174.097 174.700 -0.011 0.000 1.052 35 T CA -0.651 61.422 62.100 -0.046 0.000 0.996 35 T CB 2.430 71.166 68.868 -0.219 0.000 1.070 35 T HN -0.105 nan 8.240 nan 0.000 0.465 36 V N 3.272 123.065 119.914 -0.201 0.000 2.417 36 V HA 0.466 4.507 4.120 -0.131 0.000 0.291 36 V C -1.201 174.698 176.094 -0.325 0.000 1.024 36 V CA -0.902 61.303 62.300 -0.158 0.000 0.861 36 V CB 0.744 32.453 31.823 -0.190 0.000 0.985 36 V HN 0.822 nan 8.190 nan 0.000 0.436 37 Y N 3.645 123.871 120.300 -0.124 0.000 2.361 37 Y HA 0.700 5.161 4.550 -0.148 0.000 0.332 37 Y C 0.505 176.286 175.900 -0.199 0.000 1.101 37 Y CA -0.525 57.472 58.100 -0.171 0.000 1.137 37 Y CB 1.759 40.091 38.460 -0.213 0.000 1.207 37 Y HN 0.895 nan 8.280 nan 0.000 0.463 38 C N 1.247 120.498 119.300 -0.080 0.000 3.312 38 C HA 0.617 4.999 4.460 -0.131 0.000 0.332 38 C C -3.106 171.745 174.990 -0.232 0.000 1.340 38 C CA -2.603 56.311 59.018 -0.173 0.000 1.265 38 C CB 1.536 29.170 27.740 -0.177 0.000 1.563 38 C HN 0.502 nan 8.230 nan 0.000 0.471 39 P HA 0.239 nan 4.420 nan 0.000 0.268 39 P C 0.691 177.830 177.300 -0.267 0.000 1.205 39 P CA 0.029 62.865 63.100 -0.441 0.000 0.771 39 P CB 0.464 31.704 31.700 -0.766 0.000 0.858 40 R N 3.583 124.025 120.500 -0.097 0.000 2.189 40 R HA -0.134 4.127 4.340 -0.131 0.000 0.218 40 R C 1.743 178.142 176.300 0.164 0.000 1.074 40 R CA 1.143 57.224 56.100 -0.031 0.000 0.991 40 R CB -1.035 29.186 30.300 -0.130 0.000 0.883 40 R HN 0.620 nan 8.270 nan 0.000 0.457 41 H N 0.416 119.635 119.070 0.249 0.000 2.567 41 H HA 0.010 4.505 4.556 -0.101 0.000 0.276 41 H C 1.631 177.088 175.328 0.214 0.000 1.016 41 H CA 0.829 57.102 56.048 0.375 0.000 1.186 41 H CB -0.017 29.947 29.762 0.337 0.000 1.351 41 H HN 0.163 nan 8.280 nan 0.000 0.605 42 V N 2.661 122.528 119.914 -0.079 0.000 2.490 42 V HA -0.221 3.820 4.120 -0.131 0.000 0.250 42 V C 2.529 178.692 176.094 0.116 0.000 1.061 42 V CA 1.614 63.910 62.300 -0.007 0.000 1.064 42 V CB -0.690 31.095 31.823 -0.063 0.000 0.670 42 V HN 0.643 nan 8.190 nan 0.000 0.461 43 I N -1.570 119.110 120.570 0.182 0.000 3.176 43 I HA 0.022 4.113 4.170 -0.131 0.000 0.275 43 I C 0.775 176.958 176.117 0.110 0.000 1.298 43 I CA 0.150 61.555 61.300 0.175 0.000 1.445 43 I CB -0.983 37.166 38.000 0.249 0.000 1.075 43 I HN 0.224 nan 8.210 nan 0.000 0.482 44 C N 2.299 121.681 119.300 0.135 0.000 2.358 44 C HA 0.555 4.936 4.460 -0.131 0.000 0.342 44 C C 1.320 176.353 174.990 0.071 0.000 1.234 44 C CA -0.251 58.815 59.018 0.080 0.000 1.969 44 C CB 1.103 28.899 27.740 0.093 0.000 2.346 44 C HN 0.586 nan 8.230 nan 0.000 0.525 45 T N 0.254 114.826 114.554 0.031 0.000 2.891 45 T HA 0.515 4.786 4.350 -0.131 0.000 0.294 45 T C 1.282 175.997 174.700 0.026 0.000 1.065 45 T CA 0.174 62.290 62.100 0.026 0.000 0.936 45 T CB 0.523 69.395 68.868 0.007 0.000 1.415 45 T HN 0.741 nan 8.240 nan 0.000 0.572 46 A N 0.355 123.187 122.820 0.019 0.000 1.845 46 A HA -0.072 4.169 4.320 -0.131 0.000 0.215 46 A C 2.296 179.884 177.584 0.007 0.000 1.195 46 A CA 1.870 53.917 52.037 0.016 0.000 0.616 46 A CB -1.359 17.649 19.000 0.013 0.000 0.832 46 A HN 0.951 nan 8.150 nan 0.000 0.443 47 E N -0.303 119.897 120.200 -0.000 0.000 2.110 47 E HA -0.184 4.087 4.350 -0.131 0.000 0.193 47 E C 1.532 178.123 176.600 -0.016 0.000 0.988 47 E CA 1.038 57.434 56.400 -0.007 0.000 0.804 47 E CB -0.227 29.468 29.700 -0.009 0.000 0.745 47 E HN 0.522 nan 8.360 nan 0.000 0.458 48 D N 0.406 120.794 120.400 -0.021 0.000 2.149 48 D HA -0.165 4.397 4.640 -0.131 0.000 0.198 48 D C 1.688 177.954 176.300 -0.055 0.000 0.990 48 D CA 0.994 54.966 54.000 -0.047 0.000 0.839 48 D CB -0.083 40.686 40.800 -0.051 0.000 0.948 48 D HN 0.132 nan 8.370 nan 0.000 0.460 49 M N -0.002 119.586 119.600 -0.020 0.000 2.549 49 M HA -0.009 4.393 4.480 -0.131 0.000 0.260 49 M C 1.998 178.297 176.300 -0.002 0.000 1.076 49 M CA 0.504 55.802 55.300 -0.003 0.000 1.090 49 M CB -0.513 32.098 32.600 0.019 0.000 1.418 49 M HN 0.090 nan 8.290 nan 0.000 0.486 50 L N -0.570 120.647 121.223 -0.009 0.000 2.131 50 L HA -0.087 4.174 4.340 -0.131 0.000 0.206 50 L C 0.882 177.748 176.870 -0.006 0.000 1.087 50 L CA 0.825 55.663 54.840 -0.004 0.000 0.767 50 L CB -0.273 41.783 42.059 -0.005 0.000 0.917 50 L HN 0.308 nan 8.230 nan 0.000 0.441 51 N N -0.269 118.418 118.700 -0.022 0.000 2.697 51 N HA 0.178 4.839 4.740 -0.131 0.000 0.253 51 N C -2.693 172.780 175.510 -0.060 0.000 1.604 51 N CA -1.389 51.647 53.050 -0.023 0.000 0.772 51 N CB 0.728 39.206 38.487 -0.014 0.000 1.267 51 N HN -0.133 nan 8.380 nan 0.000 0.510 52 P HA 0.223 nan 4.420 nan 0.000 0.276 52 P C -0.804 176.345 177.300 -0.251 0.000 1.230 52 P CA -0.190 62.743 63.100 -0.278 0.000 0.776 52 P CB 0.835 32.203 31.700 -0.553 0.000 0.888 53 N N 2.267 120.839 118.700 -0.214 0.000 2.816 53 N HA 0.114 4.775 4.740 -0.131 0.000 0.236 53 N C 0.560 176.030 175.510 -0.067 0.000 1.076 53 N CA -0.469 52.532 53.050 -0.081 0.000 0.902 53 N CB -0.213 38.256 38.487 -0.029 0.000 1.149 53 N HN 0.237 nan 8.380 nan 0.000 0.506 54 Y N 1.141 121.480 120.300 0.065 0.000 2.165 54 Y HA -0.211 4.259 4.550 -0.135 0.000 0.286 54 Y C 2.195 178.140 175.900 0.074 0.000 1.155 54 Y CA 1.496 59.642 58.100 0.078 0.000 1.164 54 Y CB 0.253 38.765 38.460 0.087 0.000 0.978 54 Y HN 0.546 nan 8.280 nan 0.000 0.513 55 E N 0.259 120.581 120.200 0.204 0.000 2.077 55 E HA -0.257 4.014 4.350 -0.131 0.000 0.193 55 E C 1.407 178.068 176.600 0.101 0.000 0.989 55 E CA 1.689 58.169 56.400 0.135 0.000 0.800 55 E CB -0.692 29.067 29.700 0.099 0.000 0.746 55 E HN 0.561 nan 8.360 nan 0.000 0.452 56 D N 0.953 121.397 120.400 0.073 0.000 2.144 56 D HA -0.080 4.482 4.640 -0.131 0.000 0.200 56 D C 2.189 178.516 176.300 0.046 0.000 0.978 56 D CA 0.791 54.819 54.000 0.047 0.000 0.833 56 D CB -0.054 40.760 40.800 0.024 0.000 0.961 56 D HN 0.134 nan 8.370 nan 0.000 0.470 57 L N -0.164 121.085 121.223 0.043 0.000 2.217 57 L HA -0.027 4.234 4.340 -0.131 0.000 0.211 57 L C 2.122 179.044 176.870 0.086 0.000 1.107 57 L CA 0.194 55.057 54.840 0.038 0.000 0.783 57 L CB -0.139 41.920 42.059 0.001 0.000 0.919 57 L HN 0.208 nan 8.230 nan 0.000 0.442 58 L N -0.545 120.761 121.223 0.140 0.000 2.162 58 L HA -0.058 4.203 4.340 -0.131 0.000 0.205 58 L C 2.159 179.143 176.870 0.190 0.000 1.086 58 L CA 1.205 56.168 54.840 0.205 0.000 0.778 58 L CB -0.118 42.090 42.059 0.248 0.000 0.928 58 L HN 0.054 nan 8.230 nan 0.000 0.446 59 I N -0.371 120.280 120.570 0.136 0.000 2.454 59 I HA -0.240 3.851 4.170 -0.131 0.000 0.254 59 I C 2.140 178.313 176.117 0.093 0.000 1.156 59 I CA 1.428 62.797 61.300 0.116 0.000 1.433 59 I CB -0.184 37.862 38.000 0.076 0.000 1.082 59 I HN 0.171 nan 8.210 nan 0.000 0.432 60 R N 0.028 120.565 120.500 0.062 0.000 2.334 60 R HA 0.134 4.396 4.340 -0.131 0.000 0.220 60 R C -0.139 176.160 176.300 -0.001 0.000 0.917 60 R CA -0.004 56.113 56.100 0.028 0.000 1.073 60 R CB 0.214 30.520 30.300 0.010 0.000 1.056 60 R HN 0.053 nan 8.270 nan 0.000 0.506 61 K N 1.005 121.410 120.400 0.007 0.000 2.182 61 K HA 0.238 4.479 4.320 -0.131 0.000 0.262 61 K C -0.066 176.471 176.600 -0.105 0.000 0.957 61 K CA -0.192 56.028 56.287 -0.112 0.000 0.842 61 K CB 2.049 34.441 32.500 -0.179 0.000 1.099 61 K HN 0.016 nan 8.250 nan 0.000 0.438 62 S N 1.114 116.712 115.700 -0.170 0.000 2.739 62 S HA 0.308 4.700 4.470 -0.131 0.000 0.306 62 S C 0.880 175.340 174.600 -0.232 0.000 1.115 62 S CA -0.734 57.414 58.200 -0.086 0.000 0.985 62 S CB 0.928 64.181 63.200 0.088 0.000 1.133 62 S HN 0.433 nan 8.310 nan 0.000 0.541 63 N N 1.010 119.613 118.700 -0.161 0.000 2.192 63 N HA -0.145 4.516 4.740 -0.131 0.000 0.188 63 N C 1.331 176.717 175.510 -0.207 0.000 1.013 63 N CA 1.762 54.724 53.050 -0.146 0.000 0.863 63 N CB -0.878 37.477 38.487 -0.220 0.000 0.990 63 N HN 0.757 nan 8.380 nan 0.000 0.430 64 H N -0.385 118.647 119.070 -0.064 0.000 2.521 64 H HA 0.140 4.619 4.556 -0.128 0.000 0.286 64 H C 1.935 177.162 175.328 -0.170 0.000 1.034 64 H CA 1.026 57.022 56.048 -0.087 0.000 1.278 64 H CB 0.023 29.740 29.762 -0.075 0.000 1.386 64 H HN 0.142 nan 8.280 nan 0.000 0.567 65 S N 0.240 115.789 115.700 -0.252 0.000 2.402 65 S HA -0.057 4.334 4.470 -0.131 0.000 0.229 65 S C 0.117 174.409 174.600 -0.514 0.000 1.021 65 S CA 0.601 58.514 58.200 -0.477 0.000 0.974 65 S CB -0.102 62.619 63.200 -0.799 0.000 0.800 65 S HN 0.171 nan 8.310 nan 0.000 0.484 66 F N 1.560 121.439 119.950 -0.118 0.000 2.411 66 F HA 0.496 4.951 4.527 -0.120 0.000 0.355 66 F C -0.204 175.531 175.800 -0.109 0.000 1.117 66 F CA -0.898 57.029 58.000 -0.120 0.000 1.139 66 F CB 0.327 39.239 39.000 -0.147 0.000 1.120 66 F HN -0.114 nan 8.300 nan 0.000 0.493 67 L N 4.873 126.128 121.223 0.053 0.000 2.276 67 L HA 0.550 4.811 4.340 -0.131 0.000 0.286 67 L C -0.691 176.154 176.870 -0.041 0.000 1.024 67 L CA -0.569 54.264 54.840 -0.011 0.000 0.826 67 L CB 1.222 43.263 42.059 -0.030 0.000 1.211 67 L HN 0.341 nan 8.230 nan 0.000 0.422 68 V N 3.305 123.169 119.914 -0.083 0.000 2.483 68 V HA 0.483 4.524 4.120 -0.131 0.000 0.295 68 V C -0.318 175.679 176.094 -0.162 0.000 1.035 68 V CA -0.555 61.657 62.300 -0.147 0.000 0.896 68 V CB 1.717 33.403 31.823 -0.228 0.000 0.986 68 V HN 0.747 nan 8.190 nan 0.000 0.447 69 Q N 2.610 122.317 119.800 -0.154 0.000 2.274 69 Q HA 0.710 4.972 4.340 -0.131 0.000 0.268 69 Q C -0.971 174.958 176.000 -0.118 0.000 1.015 69 Q CA -0.565 55.161 55.803 -0.128 0.000 0.775 69 Q CB 1.995 30.686 28.738 -0.079 0.000 1.256 69 Q HN 0.927 nan 8.270 nan 0.000 0.442 70 A N 3.284 126.032 122.820 -0.120 0.000 2.412 70 A HA 0.718 4.959 4.320 -0.131 0.000 0.334 70 A C 0.755 178.358 177.584 0.032 0.000 1.419 70 A CA 0.476 52.498 52.037 -0.024 0.000 0.930 70 A CB -0.013 18.985 19.000 -0.005 0.000 1.149 70 A HN 1.137 nan 8.150 nan 0.000 0.515 71 G N 3.168 111.989 108.800 0.034 0.000 2.595 71 G HA2 -0.368 3.513 3.960 -0.131 0.000 0.297 71 G HA3 -0.368 3.513 3.960 -0.131 0.000 0.297 71 G C 0.320 175.228 174.900 0.014 0.000 1.181 71 G CA 0.872 45.993 45.100 0.035 0.000 0.963 71 G HN 1.812 nan 8.290 nan 0.000 0.541 72 N N -0.252 118.457 118.700 0.016 0.000 2.416 72 N HA 0.478 5.139 4.740 -0.131 0.000 0.267 72 N C -0.532 174.978 175.510 -0.000 0.000 1.294 72 N CA 0.311 53.364 53.050 0.005 0.000 0.891 72 N CB 1.241 39.734 38.487 0.010 0.000 1.238 72 N HN 0.655 nan 8.380 nan 0.000 0.508 73 V N 0.701 120.612 119.914 -0.006 0.000 2.384 73 V HA 0.308 4.349 4.120 -0.131 0.000 0.287 73 V C -0.144 175.915 176.094 -0.060 0.000 1.020 73 V CA -0.758 61.532 62.300 -0.017 0.000 0.850 73 V CB 1.546 33.374 31.823 0.009 0.000 0.987 73 V HN 0.345 nan 8.190 nan 0.000 0.436 74 Q N 3.894 123.659 119.800 -0.060 0.000 2.337 74 Q HA 0.414 4.676 4.340 -0.131 0.000 0.255 74 Q C -0.992 174.941 176.000 -0.112 0.000 0.997 74 Q CA -0.712 55.040 55.803 -0.085 0.000 0.925 74 Q CB 0.937 29.641 28.738 -0.057 0.000 1.212 74 Q HN 0.582 nan 8.270 nan 0.000 0.436 75 L N 3.361 124.472 121.223 -0.188 0.000 2.439 75 L HA 0.262 4.523 4.340 -0.131 0.000 0.269 75 L C 0.414 177.189 176.870 -0.158 0.000 1.179 75 L CA 0.593 55.295 54.840 -0.231 0.000 0.828 75 L CB 0.798 42.587 42.059 -0.450 0.000 1.106 75 L HN 0.551 nan 8.230 nan 0.000 0.467 76 R N 2.044 122.472 120.500 -0.120 0.000 2.207 76 R HA 0.387 4.648 4.340 -0.131 0.000 0.334 76 R C -1.151 175.095 176.300 -0.090 0.000 1.013 76 R CA -0.462 55.590 56.100 -0.080 0.000 0.858 76 R CB 1.142 31.415 30.300 -0.044 0.000 1.094 76 R HN 0.460 nan 8.270 nan 0.000 0.457 77 V N 8.577 128.438 119.914 -0.088 0.000 2.368 77 V HA 0.137 4.178 4.120 -0.131 0.000 0.266 77 V C 0.984 177.036 176.094 -0.071 0.000 1.045 77 V CA -0.312 61.937 62.300 -0.085 0.000 0.899 77 V CB 0.910 32.691 31.823 -0.069 0.000 1.006 77 V HN 0.791 nan 8.190 nan 0.000 0.470 78 I N 4.929 125.466 120.570 -0.055 0.000 3.956 78 I HA 0.551 4.643 4.170 -0.131 0.000 0.333 78 I C 0.387 176.493 176.117 -0.018 0.000 1.302 78 I CA 0.556 61.831 61.300 -0.042 0.000 1.122 78 I CB -0.101 37.882 38.000 -0.028 0.000 1.013 78 I HN 0.629 nan 8.210 nan 0.000 0.405 79 G N 2.052 110.849 108.800 -0.005 0.000 2.673 79 G HA2 0.569 4.450 3.960 -0.131 0.000 0.292 79 G HA3 0.569 4.450 3.960 -0.131 0.000 0.292 79 G C -1.730 173.196 174.900 0.042 0.000 1.450 79 G CA -0.451 44.658 45.100 0.015 0.000 0.837 79 G HN 0.621 nan 8.290 nan 0.000 0.505 80 H N -1.449 117.557 119.070 -0.105 0.000 3.038 80 H HA 0.824 5.298 4.556 -0.136 0.000 0.362 80 H C -0.944 174.311 175.328 -0.123 0.000 1.167 80 H CA -0.490 55.450 56.048 -0.180 0.000 1.197 80 H CB 1.568 31.191 29.762 -0.232 0.000 1.840 80 H HN 1.080 nan 8.280 nan 0.000 0.540 81 S N 3.273 118.866 115.700 -0.179 0.000 2.596 81 S HA 0.543 4.934 4.470 -0.131 0.000 0.270 81 S C -0.796 173.744 174.600 -0.101 0.000 1.155 81 S CA -1.103 57.001 58.200 -0.160 0.000 0.827 81 S CB 2.633 65.749 63.200 -0.141 0.000 1.130 81 S HN 0.769 nan 8.310 nan 0.000 0.467 82 M N 2.122 121.686 119.600 -0.060 0.000 2.243 82 M HA 0.452 4.854 4.480 -0.131 0.000 0.324 82 M C -1.413 174.867 176.300 -0.033 0.000 1.031 82 M CA -0.244 55.032 55.300 -0.040 0.000 0.949 82 M CB 1.747 34.348 32.600 0.002 0.000 1.615 82 M HN 0.913 nan 8.290 nan 0.000 0.430 83 Q N 5.134 124.914 119.800 -0.033 0.000 2.339 83 Q HA 0.297 4.558 4.340 -0.131 0.000 0.268 83 Q C -0.290 175.691 176.000 -0.031 0.000 1.027 83 Q CA -0.299 55.494 55.803 -0.017 0.000 0.759 83 Q CB 0.976 29.722 28.738 0.013 0.000 1.244 83 Q HN 1.063 nan 8.270 nan 0.000 0.464 84 N N 1.637 120.317 118.700 -0.032 0.000 1.276 84 N HA -0.309 4.353 4.740 -0.131 0.000 0.137 84 N C 0.311 175.775 175.510 -0.075 0.000 0.642 84 N CA 2.121 55.144 53.050 -0.045 0.000 0.986 84 N CB -1.125 37.329 38.487 -0.054 0.000 1.277 84 N HN 0.699 nan 8.380 nan 0.000 0.495 85 C N 1.654 120.896 119.300 -0.096 0.000 2.693 85 C HA 0.468 4.849 4.460 -0.131 0.000 0.286 85 C C 0.935 175.904 174.990 -0.035 0.000 1.277 85 C CA -0.454 58.496 59.018 -0.113 0.000 1.705 85 C CB -1.392 26.253 27.740 -0.159 0.000 1.879 85 C HN 0.171 nan 8.230 nan 0.000 0.607 86 L N 0.385 121.580 121.223 -0.047 0.000 2.334 86 L HA 0.536 4.797 4.340 -0.131 0.000 0.270 86 L C -0.284 176.549 176.870 -0.061 0.000 1.018 86 L CA -0.502 54.323 54.840 -0.023 0.000 0.811 86 L CB 1.326 43.388 42.059 0.005 0.000 1.271 86 L HN 0.040 nan 8.230 nan 0.000 0.443 87 L N 2.477 123.642 121.223 -0.096 0.000 2.282 87 L HA 0.454 4.715 4.340 -0.131 0.000 0.288 87 L C -0.499 176.245 176.870 -0.210 0.000 1.033 87 L CA -0.559 54.188 54.840 -0.155 0.000 0.807 87 L CB 1.049 42.982 42.059 -0.209 0.000 1.209 87 L HN 0.602 nan 8.230 nan 0.000 0.423 88 R N 6.082 126.443 120.500 -0.233 0.000 2.229 88 R HA 0.482 4.743 4.340 -0.131 0.000 0.332 88 R C -1.165 174.942 176.300 -0.321 0.000 0.989 88 R CA -0.510 55.381 56.100 -0.347 0.000 0.842 88 R CB 1.017 31.153 30.300 -0.275 0.000 1.119 88 R HN 0.530 nan 8.270 nan 0.000 0.456 89 L N 3.491 124.499 121.223 -0.359 0.000 2.276 89 L HA 0.368 4.630 4.340 -0.131 0.000 0.286 89 L C 0.117 176.852 176.870 -0.225 0.000 1.024 89 L CA -0.614 54.047 54.840 -0.298 0.000 0.826 89 L CB 1.367 43.223 42.059 -0.338 0.000 1.211 89 L HN 0.395 nan 8.230 nan 0.000 0.422 90 K N 3.589 123.894 120.400 -0.159 0.000 2.349 90 K HA 0.388 4.630 4.320 -0.131 0.000 0.289 90 K C -0.411 176.138 176.600 -0.085 0.000 1.064 90 K CA -0.423 55.803 56.287 -0.102 0.000 0.947 90 K CB 0.790 33.245 32.500 -0.075 0.000 1.007 90 K HN 0.464 nan 8.250 nan 0.000 0.478 91 V N 0.937 120.811 119.914 -0.067 0.000 2.975 91 V HA 0.280 4.321 4.120 -0.131 0.000 0.318 91 V C 0.876 176.964 176.094 -0.010 0.000 1.077 91 V CA -0.596 61.660 62.300 -0.075 0.000 1.000 91 V CB 1.710 33.429 31.823 -0.173 0.000 1.066 91 V HN 0.886 nan 8.190 nan 0.000 0.452 92 D N 0.503 120.893 120.400 -0.016 0.000 2.312 92 D HA -0.035 4.526 4.640 -0.131 0.000 0.211 92 D C 0.633 176.967 176.300 0.056 0.000 0.964 92 D CA 0.887 54.895 54.000 0.013 0.000 0.877 92 D CB -0.166 40.633 40.800 -0.000 0.000 0.924 92 D HN 0.687 nan 8.370 nan 0.000 0.515 93 T N -0.413 114.203 114.554 0.103 0.000 2.885 93 T HA 0.405 4.676 4.350 -0.131 0.000 0.285 93 T C -0.573 174.315 174.700 0.313 0.000 1.019 93 T CA -0.790 61.424 62.100 0.190 0.000 1.010 93 T CB 2.040 71.048 68.868 0.233 0.000 1.022 93 T HN -0.061 nan 8.240 nan 0.000 0.466 94 S N 2.024 117.848 115.700 0.208 0.000 2.475 94 S HA 0.249 4.640 4.470 -0.131 0.000 0.281 94 S C 0.209 174.788 174.600 -0.035 0.000 1.198 94 S CA -0.743 57.531 58.200 0.123 0.000 1.063 94 S CB -0.062 63.163 63.200 0.042 0.000 0.972 94 S HN 0.624 nan 8.310 nan 0.000 0.486 95 N N 5.397 123.834 118.700 -0.440 0.000 2.386 95 N HA 0.074 4.735 4.740 -0.131 0.000 0.273 95 N C -1.855 173.342 175.510 -0.522 0.000 1.331 95 N CA -1.378 50.986 53.050 -1.143 0.000 0.891 95 N CB 0.977 38.392 38.487 -1.788 0.000 1.139 95 N HN 0.372 nan 8.380 nan 0.000 0.487 96 P HA -0.021 nan 4.420 nan 0.000 0.233 96 P C -0.031 177.167 177.300 -0.171 0.000 1.167 96 P CA 1.133 64.128 63.100 -0.175 0.000 0.770 96 P CB 0.279 31.926 31.700 -0.087 0.000 0.837 97 K N -1.231 119.016 120.400 -0.254 0.000 2.399 97 K HA 0.156 4.397 4.320 -0.131 0.000 0.204 97 K C -0.004 176.493 176.600 -0.172 0.000 1.023 97 K CA 0.010 56.191 56.287 -0.176 0.000 1.127 97 K CB 0.063 32.474 32.500 -0.149 0.000 0.856 97 K HN 0.006 nan 8.250 nan 0.000 0.514 98 T N 4.671 119.100 114.554 -0.208 0.000 2.792 98 T HA 0.043 4.314 4.350 -0.131 0.000 0.286 98 T C -1.881 172.816 174.700 -0.005 0.000 0.970 98 T CA -0.695 61.334 62.100 -0.119 0.000 1.187 98 T CB 0.295 69.110 68.868 -0.088 0.000 0.915 98 T HN 0.166 nan 8.240 nan 0.000 0.529 99 P HA 0.409 nan 4.420 nan 0.000 0.284 99 P C -0.823 176.562 177.300 0.143 0.000 1.292 99 P CA -1.030 62.111 63.100 0.069 0.000 0.800 99 P CB 0.796 32.521 31.700 0.043 0.000 1.188 100 K N 0.499 120.938 120.400 0.065 0.000 2.402 100 K HA 0.214 4.455 4.320 -0.131 0.000 0.285 100 K C -0.132 176.517 176.600 0.081 0.000 1.054 100 K CA 0.397 56.699 56.287 0.024 0.000 1.001 100 K CB -0.792 31.699 32.500 -0.015 0.000 0.946 100 K HN 0.463 nan 8.250 nan 0.000 0.473 101 Y N -0.590 119.689 120.300 -0.036 0.000 2.576 101 Y HA 0.677 5.158 4.550 -0.115 0.000 0.346 101 Y C -0.854 175.003 175.900 -0.072 0.000 1.018 101 Y CA -1.352 56.744 58.100 -0.007 0.000 1.050 101 Y CB 1.812 40.392 38.460 0.199 0.000 1.280 101 Y HN 0.270 nan 8.280 nan 0.000 0.474 102 K N 2.334 122.814 120.400 0.134 0.000 2.508 102 K HA 0.494 4.735 4.320 -0.131 0.000 0.260 102 K C -1.984 174.801 176.600 0.309 0.000 0.949 102 K CA -0.791 55.509 56.287 0.021 0.000 0.834 102 K CB 2.583 35.084 32.500 0.002 0.000 1.365 102 K HN 0.733 nan 8.250 nan 0.000 0.437 103 F N 2.484 122.516 119.950 0.137 0.000 2.388 103 F HA 0.367 4.815 4.527 -0.133 0.000 0.358 103 F C 0.321 176.148 175.800 0.045 0.000 1.122 103 F CA -1.173 56.885 58.000 0.096 0.000 1.056 103 F CB 1.574 40.598 39.000 0.040 0.000 1.155 103 F HN 0.123 nan 8.300 nan 0.000 0.461 104 V N 1.534 121.587 119.914 0.231 0.000 2.914 104 V HA 0.642 4.683 4.120 -0.131 0.000 0.314 104 V C -0.868 175.295 176.094 0.116 0.000 1.084 104 V CA -1.181 61.196 62.300 0.129 0.000 0.963 104 V CB 2.056 33.926 31.823 0.079 0.000 1.025 104 V HN 0.829 nan 8.190 nan 0.000 0.432 105 R N 2.480 123.043 120.500 0.106 0.000 2.393 105 R HA 0.770 5.031 4.340 -0.131 0.000 0.310 105 R C -0.478 175.937 176.300 0.192 0.000 0.968 105 R CA -0.653 55.544 56.100 0.162 0.000 0.867 105 R CB 1.438 31.774 30.300 0.060 0.000 1.124 105 R HN 0.978 nan 8.270 nan 0.000 0.450 106 I N 0.057 120.798 120.570 0.285 0.000 2.707 106 I HA 0.426 4.517 4.170 -0.131 0.000 0.309 106 I C -0.448 175.788 176.117 0.198 0.000 1.001 106 I CA -1.168 60.223 61.300 0.151 0.000 1.129 106 I CB 1.812 39.828 38.000 0.025 0.000 1.308 106 I HN 0.375 nan 8.210 nan 0.000 0.466 107 Q N 2.342 122.211 119.800 0.115 0.000 2.260 107 Q HA 0.455 4.716 4.340 -0.131 0.000 0.238 107 Q C -2.425 173.599 176.000 0.039 0.000 0.948 107 Q CA -1.922 53.947 55.803 0.109 0.000 0.895 107 Q CB 0.317 29.108 28.738 0.090 0.000 1.218 107 Q HN 0.444 nan 8.270 nan 0.000 0.470 108 P HA 0.090 nan 4.420 nan 0.000 0.268 108 P C 0.605 177.866 177.300 -0.065 0.000 1.204 108 P CA 0.885 63.911 63.100 -0.123 0.000 0.768 108 P CB 0.436 31.979 31.700 -0.263 0.000 0.842 109 G N 1.280 110.032 108.800 -0.081 0.000 2.254 109 G HA2 -0.222 3.659 3.960 -0.131 0.000 0.225 109 G HA3 -0.222 3.659 3.960 -0.131 0.000 0.225 109 G C 0.270 175.143 174.900 -0.046 0.000 1.003 109 G CA -0.354 44.705 45.100 -0.068 0.000 0.622 109 G HN 0.561 nan 8.290 nan 0.000 0.507 110 Q N 1.179 120.969 119.800 -0.016 0.000 2.443 110 Q HA 0.531 4.792 4.340 -0.131 0.000 0.232 110 Q C 0.698 176.709 176.000 0.019 0.000 1.026 110 Q CA 0.781 56.594 55.803 0.017 0.000 0.924 110 Q CB 0.750 29.510 28.738 0.038 0.000 1.256 110 Q HN 0.560 nan 8.270 nan 0.000 0.519 111 T N -1.294 113.282 114.554 0.038 0.000 2.932 111 T HA 0.794 5.065 4.350 -0.131 0.000 0.289 111 T C -0.700 174.068 174.700 0.112 0.000 1.039 111 T CA -0.769 61.300 62.100 -0.051 0.000 1.024 111 T CB 0.933 69.731 68.868 -0.117 0.000 1.090 111 T HN 0.537 nan 8.240 nan 0.000 0.496 112 F N -1.944 117.927 119.950 -0.132 0.000 2.773 112 F HA 0.765 5.213 4.527 -0.131 0.000 0.314 112 F C -1.110 174.535 175.800 -0.258 0.000 1.160 112 F CA -1.280 56.630 58.000 -0.151 0.000 0.920 112 F CB 0.870 39.760 39.000 -0.183 0.000 1.323 112 F HN 0.590 nan 8.300 nan 0.000 0.457 113 S N 0.873 116.433 115.700 -0.234 0.000 2.525 113 S HA 0.773 5.164 4.470 -0.131 0.000 0.290 113 S C -0.911 173.421 174.600 -0.445 0.000 1.152 113 S CA -0.744 57.160 58.200 -0.493 0.000 1.072 113 S CB 1.830 64.690 63.200 -0.566 0.000 1.027 113 S HN 0.563 nan 8.310 nan 0.000 0.500 114 V N 3.214 122.827 119.914 -0.501 0.000 2.459 114 V HA 0.378 4.419 4.120 -0.131 0.000 0.295 114 V C -0.568 175.479 176.094 -0.078 0.000 1.029 114 V CA -0.738 61.422 62.300 -0.233 0.000 0.874 114 V CB 1.483 33.067 31.823 -0.398 0.000 0.985 114 V HN 0.715 nan 8.190 nan 0.000 0.438 115 L N 5.418 126.796 121.223 0.260 0.000 2.358 115 L HA 0.636 4.897 4.340 -0.131 0.000 0.274 115 L C 0.800 177.802 176.870 0.220 0.000 1.136 115 L CA -0.047 54.947 54.840 0.258 0.000 0.970 115 L CB 0.215 42.455 42.059 0.301 0.000 1.314 115 L HN 0.772 nan 8.230 nan 0.000 0.427 116 A N 4.173 127.132 122.820 0.232 0.000 2.524 116 A HA 0.369 4.611 4.320 -0.131 0.000 0.250 116 A C -0.059 177.641 177.584 0.192 0.000 1.078 116 A CA -0.056 52.129 52.037 0.248 0.000 0.761 116 A CB -0.394 18.785 19.000 0.297 0.000 1.012 116 A HN 0.753 nan 8.150 nan 0.000 0.500 117 C N 1.762 121.167 119.300 0.175 0.000 2.563 117 C HA 0.606 4.987 4.460 -0.131 0.000 0.314 117 C C -0.610 174.493 174.990 0.189 0.000 1.199 117 C CA -0.513 58.599 59.018 0.156 0.000 1.564 117 C CB 1.129 28.936 27.740 0.111 0.000 2.173 117 C HN 0.814 nan 8.230 nan 0.000 0.485 118 Y N 3.110 123.442 120.300 0.053 0.000 2.328 118 Y HA 0.346 4.828 4.550 -0.113 0.000 0.337 118 Y C 0.614 176.534 175.900 0.033 0.000 0.966 118 Y CA -0.193 57.931 58.100 0.040 0.000 1.136 118 Y CB 0.480 38.962 38.460 0.037 0.000 1.170 118 Y HN 0.837 nan 8.280 nan 0.000 0.470 119 N N 4.303 122.700 118.700 -0.505 0.000 2.708 119 N HA -0.231 4.430 4.740 -0.131 0.000 0.251 119 N C 0.969 176.383 175.510 -0.161 0.000 1.017 119 N CA 1.752 54.558 53.050 -0.407 0.000 0.742 119 N CB -1.190 36.938 38.487 -0.599 0.000 0.943 119 N HN 1.292 nan 8.380 nan 0.000 0.539 120 G N -2.127 106.627 108.800 -0.077 0.000 2.284 120 G HA2 -0.291 3.590 3.960 -0.131 0.000 0.230 120 G HA3 -0.291 3.590 3.960 -0.131 0.000 0.230 120 G C 0.085 175.002 174.900 0.027 0.000 1.021 120 G CA 0.441 45.529 45.100 -0.020 0.000 0.619 120 G HN 0.845 nan 8.290 nan 0.000 0.510 121 S N 2.948 118.675 115.700 0.046 0.000 2.465 121 S HA 0.598 4.989 4.470 -0.131 0.000 0.279 121 S C -2.330 172.334 174.600 0.107 0.000 1.201 121 S CA -1.012 57.236 58.200 0.080 0.000 1.053 121 S CB 1.085 64.342 63.200 0.095 0.000 0.953 121 S HN 0.189 nan 8.310 nan 0.000 0.488 122 P HA 0.114 nan 4.420 nan 0.000 0.267 122 P C -0.011 177.359 177.300 0.115 0.000 1.209 122 P CA 0.097 63.263 63.100 0.111 0.000 0.763 122 P CB 1.038 32.797 31.700 0.098 0.000 0.816 123 S N 2.399 118.177 115.700 0.130 0.000 2.502 123 S HA 0.408 4.799 4.470 -0.131 0.000 0.228 123 S C 0.611 175.277 174.600 0.111 0.000 1.061 123 S CA 0.715 58.985 58.200 0.117 0.000 0.935 123 S CB -0.124 63.151 63.200 0.124 0.000 0.809 123 S HN 0.594 nan 8.310 nan 0.000 0.510 124 G N 0.053 108.937 108.800 0.140 0.000 2.556 124 G HA2 0.468 4.349 3.960 -0.131 0.000 0.294 124 G HA3 0.468 4.349 3.960 -0.131 0.000 0.294 124 G C -2.117 172.899 174.900 0.194 0.000 1.516 124 G CA -0.169 45.021 45.100 0.150 0.000 0.824 124 G HN 0.468 nan 8.290 nan 0.000 0.535 125 V N 1.871 121.890 119.914 0.175 0.000 2.495 125 V HA 0.912 4.953 4.120 -0.131 0.000 0.298 125 V C -1.022 175.167 176.094 0.158 0.000 1.031 125 V CA -0.790 61.597 62.300 0.145 0.000 0.871 125 V CB 1.112 33.022 31.823 0.145 0.000 0.988 125 V HN 1.248 nan 8.190 nan 0.000 0.432 126 Y N 3.131 123.439 120.300 0.013 0.000 2.588 126 Y HA 0.808 5.279 4.550 -0.133 0.000 0.343 126 Y C -0.746 175.080 175.900 -0.123 0.000 1.065 126 Y CA -1.342 56.727 58.100 -0.052 0.000 1.038 126 Y CB 1.624 40.053 38.460 -0.052 0.000 1.297 126 Y HN 0.589 nan 8.280 nan 0.000 0.467 127 Q N 2.024 121.797 119.800 -0.045 0.000 2.241 127 Q HA 0.713 4.974 4.340 -0.131 0.000 0.254 127 Q C -0.850 175.046 176.000 -0.174 0.000 0.917 127 Q CA -0.308 55.360 55.803 -0.224 0.000 0.919 127 Q CB 1.378 29.962 28.738 -0.256 0.000 1.237 127 Q HN 1.030 nan 8.270 nan 0.000 0.434 128 C N 0.623 119.679 119.300 -0.406 0.000 3.285 128 C HA 1.052 5.433 4.460 -0.131 0.000 0.320 128 C C -0.917 173.711 174.990 -0.602 0.000 1.411 128 C CA -0.632 58.138 59.018 -0.413 0.000 1.429 128 C CB 0.978 28.537 27.740 -0.302 0.000 1.812 128 C HN 0.972 nan 8.230 nan 0.000 0.454 129 A N 0.991 123.536 122.820 -0.458 0.000 2.386 129 A HA 0.755 4.996 4.320 -0.131 0.000 0.311 129 A C -0.531 176.879 177.584 -0.289 0.000 1.068 129 A CA -0.424 51.392 52.037 -0.368 0.000 0.743 129 A CB 1.179 20.034 19.000 -0.242 0.000 1.258 129 A HN 1.374 nan 8.150 nan 0.000 0.429 130 M N 3.344 122.845 119.600 -0.164 0.000 2.364 130 M HA 0.168 4.569 4.480 -0.131 0.000 0.342 130 M C 0.519 176.746 176.300 -0.122 0.000 1.601 130 M CA 0.191 55.429 55.300 -0.103 0.000 1.156 130 M CB -0.242 32.307 32.600 -0.086 0.000 1.912 130 M HN 0.624 nan 8.290 nan 0.000 0.460 131 R N 5.831 126.271 120.500 -0.100 0.000 2.734 131 R HA 0.072 4.334 4.340 -0.131 0.000 0.266 131 R C -1.721 174.512 176.300 -0.112 0.000 1.044 131 R CA -1.151 54.898 56.100 -0.085 0.000 1.128 131 R CB -0.523 29.756 30.300 -0.035 0.000 1.010 131 R HN 0.488 nan 8.270 nan 0.000 0.461 132 P HA -0.138 nan 4.420 nan 0.000 0.221 132 P C 0.632 177.882 177.300 -0.084 0.000 1.145 132 P CA 1.260 64.295 63.100 -0.109 0.000 0.795 132 P CB 0.115 31.785 31.700 -0.051 0.000 0.775 133 N N -1.651 117.065 118.700 0.027 0.000 2.322 133 N HA -0.110 4.552 4.740 -0.131 0.000 0.194 133 N C 0.175 175.935 175.510 0.417 0.000 1.126 133 N CA 0.032 53.205 53.050 0.205 0.000 0.845 133 N CB -1.116 37.479 38.487 0.180 0.000 0.976 133 N HN 0.257 nan 8.380 nan 0.000 0.475 134 H N -1.533 117.662 119.070 0.209 0.000 3.257 134 H HA -0.139 4.337 4.556 -0.133 0.000 0.222 134 H C -0.356 175.141 175.328 0.282 0.000 1.143 134 H CA 1.239 57.461 56.048 0.291 0.000 1.152 134 H CB -2.334 27.696 29.762 0.446 0.000 1.188 134 H HN 0.604 nan 8.280 nan 0.000 0.315 135 T N -0.861 113.837 114.554 0.239 0.000 2.927 135 T HA 0.672 4.944 4.350 -0.131 0.000 0.281 135 T C 0.521 175.264 174.700 0.072 0.000 0.998 135 T CA -0.964 61.206 62.100 0.116 0.000 1.019 135 T CB 2.414 71.318 68.868 0.060 0.000 1.061 135 T HN 0.158 nan 8.240 nan 0.000 0.518 136 I N 1.320 121.964 120.570 0.122 0.000 2.410 136 I HA 0.379 4.470 4.170 -0.131 0.000 0.286 136 I C 0.224 176.475 176.117 0.223 0.000 1.009 136 I CA -0.949 60.424 61.300 0.121 0.000 1.111 136 I CB 1.452 39.525 38.000 0.122 0.000 1.262 136 I HN 0.799 nan 8.210 nan 0.000 0.443 137 K N 4.088 124.551 120.400 0.105 0.000 2.383 137 K HA 0.514 4.755 4.320 -0.131 0.000 0.286 137 K C 0.304 176.965 176.600 0.101 0.000 1.051 137 K CA 0.071 56.416 56.287 0.096 0.000 0.974 137 K CB 0.928 33.427 32.500 -0.002 0.000 0.968 137 K HN 0.943 nan 8.250 nan 0.000 0.475 138 G N 0.702 109.613 108.800 0.186 0.000 2.870 138 G HA2 0.132 4.013 3.960 -0.131 0.000 0.299 138 G HA3 0.132 4.013 3.960 -0.131 0.000 0.299 138 G C -0.022 174.861 174.900 -0.029 0.000 1.324 138 G CA -0.545 44.530 45.100 -0.043 0.000 0.808 138 G HN 0.472 nan 8.290 nan 0.000 0.535 139 S N -0.435 115.145 115.700 -0.201 0.000 2.425 139 S HA 0.429 4.820 4.470 -0.131 0.000 0.225 139 S C 1.311 175.905 174.600 -0.011 0.000 1.024 139 S CA 1.376 59.505 58.200 -0.120 0.000 0.951 139 S CB -0.482 62.625 63.200 -0.156 0.000 0.796 139 S HN 2.151 nan 8.310 nan 0.000 0.498 145 C N 0.918 120.275 119.300 0.095 0.000 1.143 145 C HA 0.287 4.669 4.460 -0.131 0.000 0.182 145 C C 1.526 176.522 174.990 0.011 0.000 0.512 145 C CA 1.100 60.173 59.018 0.093 0.000 2.768 145 C CB -1.924 25.897 27.740 0.134 0.000 2.407 145 C HN 2.504 nan 8.230 nan 0.000 0.669 146 G N 2.457 111.227 108.800 -0.050 0.000 2.217 146 G HA2 -0.184 3.697 3.960 -0.131 0.000 0.246 146 G HA3 -0.184 3.697 3.960 -0.131 0.000 0.246 146 G C 0.136 175.019 174.900 -0.029 0.000 0.990 146 G CA 0.438 45.474 45.100 -0.107 0.000 0.627 146 G HN 1.588 nan 8.290 nan 0.000 0.522 147 S N 0.759 116.506 115.700 0.079 0.000 2.525 147 S HA 0.443 4.835 4.470 -0.131 0.000 0.285 147 S C 0.761 175.447 174.600 0.143 0.000 1.283 147 S CA 0.256 58.551 58.200 0.159 0.000 1.072 147 S CB 1.350 64.717 63.200 0.278 0.000 0.867 147 S HN 1.556 nan 8.310 nan 0.000 0.492 148 V N 1.650 121.656 119.914 0.154 0.000 2.834 148 V HA 0.991 5.033 4.120 -0.131 0.000 0.313 148 V C 0.498 176.809 176.094 0.361 0.000 1.060 148 V CA -0.785 61.615 62.300 0.167 0.000 0.989 148 V CB 1.352 33.253 31.823 0.129 0.000 1.041 148 V HN 0.774 nan 8.190 nan 0.000 0.459 149 G N 2.652 111.655 108.800 0.338 0.000 2.452 149 G HA2 0.818 4.699 3.960 -0.131 0.000 0.324 149 G HA3 0.818 4.699 3.960 -0.131 0.000 0.324 149 G C -1.238 173.827 174.900 0.275 0.000 1.214 149 G CA -0.652 44.648 45.100 0.334 0.000 0.947 149 G HN 1.483 nan 8.290 nan 0.000 0.478 150 F N -0.329 119.676 119.950 0.093 0.000 2.668 150 F HA 0.651 5.100 4.527 -0.130 0.000 0.309 150 F C -1.159 174.569 175.800 -0.120 0.000 1.117 150 F CA -1.561 56.378 58.000 -0.102 0.000 0.951 150 F CB 1.487 40.311 39.000 -0.294 0.000 1.323 150 F HN 0.303 nan 8.300 nan 0.000 0.451 151 N N 1.454 120.033 118.700 -0.202 0.000 2.292 151 N HA 0.611 5.272 4.740 -0.131 0.000 0.303 151 N C -1.540 173.563 175.510 -0.677 0.000 1.140 151 N CA -0.543 52.145 53.050 -0.603 0.000 0.788 151 N CB 2.878 41.199 38.487 -0.275 0.000 1.361 151 N HN 0.690 nan 8.380 nan 0.000 0.489 152 I N 1.477 121.282 120.570 -1.275 0.000 2.390 152 I HA 0.186 4.277 4.170 -0.131 0.000 0.283 152 I C -0.836 175.108 176.117 -0.289 0.000 1.016 152 I CA -0.685 60.270 61.300 -0.575 0.000 1.151 152 I CB 1.060 38.849 38.000 -0.352 0.000 1.293 152 I HN 0.159 nan 8.210 nan 0.000 0.458 153 D N 6.747 127.057 120.400 -0.150 0.000 2.280 153 D HA 0.334 4.895 4.640 -0.131 0.000 0.236 153 D C 0.220 176.536 176.300 0.026 0.000 1.082 153 D CA -0.111 53.834 54.000 -0.091 0.000 0.834 153 D CB 0.926 41.700 40.800 -0.043 0.000 1.100 153 D HN 0.374 nan 8.370 nan 0.000 0.486 154 Y N 1.156 121.494 120.300 0.062 0.000 2.778 154 Y HA -0.446 4.025 4.550 -0.132 0.000 0.474 154 Y C 1.669 177.583 175.900 0.023 0.000 1.113 154 Y CA 1.954 60.081 58.100 0.045 0.000 2.828 154 Y CB -1.060 37.418 38.460 0.030 0.000 1.132 154 Y HN 0.529 nan 8.280 nan 0.000 0.612 155 D N -0.865 119.660 120.400 0.208 0.000 2.433 155 D HA 0.190 4.751 4.640 -0.131 0.000 0.211 155 D C -0.016 176.309 176.300 0.041 0.000 1.114 155 D CA 0.558 54.612 54.000 0.091 0.000 0.837 155 D CB -0.302 40.536 40.800 0.065 0.000 0.984 155 D HN 0.339 nan 8.370 nan 0.000 0.505 156 C N 1.323 120.650 119.300 0.045 0.000 2.319 156 C HA 0.613 4.994 4.460 -0.131 0.000 0.335 156 C C -0.004 174.940 174.990 -0.077 0.000 1.274 156 C CA -0.414 58.600 59.018 -0.006 0.000 1.806 156 C CB 0.476 28.222 27.740 0.010 0.000 2.329 156 C HN 0.099 nan 8.230 nan 0.000 0.524 157 V N 6.475 126.312 119.914 -0.128 0.000 2.406 157 V HA 0.310 4.351 4.120 -0.131 0.000 0.272 157 V C 0.400 176.318 176.094 -0.293 0.000 1.043 157 V CA 0.128 62.237 62.300 -0.318 0.000 0.915 157 V CB 1.565 33.029 31.823 -0.599 0.000 0.988 157 V HN 0.965 nan 8.190 nan 0.000 0.466 158 S N 5.862 121.410 115.700 -0.253 0.000 2.695 158 S HA 0.481 4.872 4.470 -0.131 0.000 0.275 158 S C -0.302 174.260 174.600 -0.063 0.000 1.203 158 S CA -0.390 57.754 58.200 -0.093 0.000 1.061 158 S CB -0.377 62.784 63.200 -0.064 0.000 1.152 158 S HN 0.467 nan 8.310 nan 0.000 0.495 159 F N 1.736 121.790 119.950 0.174 0.000 2.541 159 F HA 0.105 4.569 4.527 -0.104 0.000 0.378 159 F C 1.675 177.499 175.800 0.040 0.000 1.068 159 F CA -0.674 57.398 58.000 0.121 0.000 1.199 159 F CB 0.106 39.161 39.000 0.092 0.000 1.091 159 F HN 0.653 nan 8.300 nan 0.000 0.555 160 C N 1.816 121.176 119.300 0.099 0.000 3.757 160 C HA 0.423 4.804 4.460 -0.131 0.000 0.358 160 C C -0.389 174.590 174.990 -0.018 0.000 1.484 160 C CA -0.670 58.343 59.018 -0.007 0.000 1.862 160 C CB -1.077 26.593 27.740 -0.116 0.000 2.654 160 C HN 0.717 nan 8.230 nan 0.000 0.699 161 Y N 0.976 121.121 120.300 -0.258 0.000 2.571 161 Y HA 0.718 5.197 4.550 -0.118 0.000 0.341 161 Y C -1.156 174.649 175.900 -0.159 0.000 1.076 161 Y CA -1.199 56.736 58.100 -0.274 0.000 1.029 161 Y CB 1.617 39.661 38.460 -0.693 0.000 1.308 161 Y HN 0.281 nan 8.280 nan 0.000 0.461 162 M N 5.351 124.364 119.600 -0.979 0.000 2.322 162 M HA 0.358 4.759 4.480 -0.131 0.000 0.286 162 M C -1.920 173.835 176.300 -0.908 0.000 1.111 162 M CA -0.548 54.325 55.300 -0.711 0.000 0.941 162 M CB 1.299 33.680 32.600 -0.365 0.000 1.671 162 M HN 0.793 nan 8.290 nan 0.000 0.470 163 H N 4.588 123.401 119.070 -0.428 0.000 2.803 163 H HA 0.202 4.675 4.556 -0.138 0.000 0.330 163 H C 0.050 175.362 175.328 -0.026 0.000 1.057 163 H CA 0.762 56.755 56.048 -0.091 0.000 1.458 163 H CB 0.734 30.567 29.762 0.119 0.000 1.470 163 H HN 0.747 nan 8.280 nan 0.000 0.560 164 H N 1.639 120.822 119.070 0.189 0.000 2.274 164 H HA 0.232 4.721 4.556 -0.112 0.000 0.271 164 H C 0.301 175.810 175.328 0.301 0.000 0.945 164 H CA 0.334 56.533 56.048 0.251 0.000 1.200 164 H CB 1.130 30.995 29.762 0.171 0.000 1.456 164 H HN 0.404 nan 8.280 nan 0.000 0.536 165 M N 1.120 120.967 119.600 0.413 0.000 2.457 165 M HA 0.227 4.628 4.480 -0.131 0.000 0.300 165 M C -0.633 175.783 176.300 0.193 0.000 1.141 165 M CA -0.418 55.021 55.300 0.231 0.000 0.901 165 M CB 3.159 35.879 32.600 0.201 0.000 1.687 165 M HN 0.133 nan 8.290 nan 0.000 0.449 166 E N 3.005 123.267 120.200 0.103 0.000 2.115 166 E HA 0.358 4.630 4.350 -0.131 0.000 0.282 166 E C -1.089 175.471 176.600 -0.067 0.000 0.987 166 E CA -0.653 55.732 56.400 -0.025 0.000 0.797 166 E CB 0.973 30.656 29.700 -0.029 0.000 1.086 166 E HN 0.427 nan 8.360 nan 0.000 0.397 167 L N 6.267 127.417 121.223 -0.121 0.000 2.452 167 L HA 0.137 4.398 4.340 -0.131 0.000 0.267 167 L C -1.352 175.475 176.870 -0.072 0.000 1.188 167 L CA -1.828 52.962 54.840 -0.083 0.000 0.821 167 L CB 0.033 42.029 42.059 -0.105 0.000 1.102 167 L HN 0.559 nan 8.230 nan 0.000 0.470 168 P HA -0.180 nan 4.420 nan 0.000 0.218 168 P C 1.331 178.611 177.300 -0.033 0.000 1.150 168 P CA 1.654 64.740 63.100 -0.023 0.000 0.841 168 P CB 0.046 31.745 31.700 -0.002 0.000 0.784 169 T N -5.379 109.153 114.554 -0.038 0.000 3.035 169 T HA 0.197 4.469 4.350 -0.131 0.000 0.268 169 T C 1.635 176.294 174.700 -0.068 0.000 1.109 169 T CA 0.881 62.957 62.100 -0.039 0.000 1.119 169 T CB -0.691 68.164 68.868 -0.021 0.000 0.900 169 T HN 0.280 nan 8.240 nan 0.000 0.503 170 G N 0.842 109.573 108.800 -0.116 0.000 2.179 170 G HA2 -0.192 3.689 3.960 -0.131 0.000 0.220 170 G HA3 -0.192 3.689 3.960 -0.131 0.000 0.220 170 G C 0.125 174.846 174.900 -0.298 0.000 0.990 170 G CA -0.138 44.861 45.100 -0.169 0.000 0.646 170 G HN 1.099 nan 8.290 nan 0.000 0.517 171 V N -1.888 117.868 119.914 -0.264 0.000 3.134 171 V HA 0.879 4.920 4.120 -0.131 0.000 0.313 171 V C 0.197 176.042 176.094 -0.415 0.000 1.069 171 V CA -1.274 60.862 62.300 -0.273 0.000 1.048 171 V CB 1.248 33.018 31.823 -0.087 0.000 1.119 171 V HN 0.310 nan 8.190 nan 0.000 0.461 172 H N 0.621 119.720 119.070 0.047 0.000 2.489 172 H HA 0.825 5.303 4.556 -0.131 0.000 0.343 172 H C 0.221 175.658 175.328 0.181 0.000 1.086 172 H CA 0.349 56.481 56.048 0.141 0.000 1.198 172 H CB 1.565 31.462 29.762 0.225 0.000 1.490 172 H HN 1.144 nan 8.280 nan 0.000 0.504 173 A N 2.422 125.379 122.820 0.228 0.000 2.281 173 A HA 0.893 5.134 4.320 -0.131 0.000 0.329 173 A C 0.356 178.260 177.584 0.534 0.000 1.122 173 A CA 0.063 52.228 52.037 0.213 0.000 0.850 173 A CB 0.896 19.816 19.000 -0.132 0.000 1.207 173 A HN 0.866 nan 8.150 nan 0.000 0.495 174 G N -1.327 107.799 108.800 0.543 0.000 2.488 174 G HA2 0.625 4.506 3.960 -0.131 0.000 0.301 174 G HA3 0.625 4.506 3.960 -0.131 0.000 0.301 174 G C -0.560 174.219 174.900 -0.201 0.000 1.339 174 G CA 0.294 45.452 45.100 0.098 0.000 0.803 174 G HN 1.459 nan 8.290 nan 0.000 0.482 175 T N -1.917 112.321 114.554 -0.526 0.000 2.927 175 T HA 0.696 4.967 4.350 -0.131 0.000 0.286 175 T C -0.269 174.325 174.700 -0.177 0.000 1.040 175 T CA -0.112 61.672 62.100 -0.527 0.000 1.010 175 T CB 1.762 70.125 68.868 -0.840 0.000 1.177 175 T HN 0.779 nan 8.240 nan 0.000 0.546 176 D N 0.115 120.351 120.400 -0.275 0.000 2.433 176 D HA 0.184 4.746 4.640 -0.131 0.000 0.255 176 D C 0.844 176.960 176.300 -0.307 0.000 1.226 176 D CA -0.999 52.898 54.000 -0.172 0.000 1.015 176 D CB 0.223 40.890 40.800 -0.221 0.000 1.091 176 D HN 0.258 nan 8.370 nan 0.000 0.527 177 L N 0.036 121.001 121.223 -0.429 0.000 2.713 177 L HA 0.075 4.336 4.340 -0.131 0.000 0.245 177 L C 0.863 177.326 176.870 -0.678 0.000 1.169 177 L CA 1.014 55.361 54.840 -0.821 0.000 0.962 177 L CB -1.289 39.775 42.059 -1.657 0.000 1.161 177 L HN 0.537 nan 8.230 nan 0.000 0.427 178 E N -1.200 118.805 120.200 -0.326 0.000 2.514 178 E HA 0.196 4.467 4.350 -0.131 0.000 0.215 178 E C 1.387 177.912 176.600 -0.125 0.000 0.946 178 E CA 0.605 56.918 56.400 -0.144 0.000 1.038 178 E CB 1.058 30.721 29.700 -0.061 0.000 1.069 178 E HN 0.436 nan 8.360 nan 0.000 0.503 179 G N 2.054 110.737 108.800 -0.195 0.000 2.238 179 G HA2 -0.229 3.653 3.960 -0.131 0.000 0.217 179 G HA3 -0.229 3.653 3.960 -0.131 0.000 0.217 179 G C 0.141 174.896 174.900 -0.241 0.000 0.996 179 G CA -0.287 44.694 45.100 -0.197 0.000 0.632 179 G HN 0.055 nan 8.290 nan 0.000 0.503 180 K N 0.786 121.057 120.400 -0.215 0.000 2.379 180 K HA 0.549 4.790 4.320 -0.131 0.000 0.284 180 K C 0.263 176.699 176.600 -0.273 0.000 1.044 180 K CA -0.330 55.847 56.287 -0.183 0.000 0.974 180 K CB 0.273 32.671 32.500 -0.170 0.000 0.962 180 K HN 0.169 nan 8.250 nan 0.000 0.474 181 F N 1.878 121.704 119.950 -0.206 0.000 2.490 181 F HA 0.066 4.519 4.527 -0.124 0.000 0.336 181 F C 0.315 176.026 175.800 -0.147 0.000 1.178 181 F CA 0.322 58.243 58.000 -0.132 0.000 1.301 181 F CB 0.436 39.421 39.000 -0.025 0.000 1.175 181 F HN 0.394 nan 8.300 nan 0.000 0.593 182 Y N 1.783 122.313 120.300 0.383 0.000 2.353 182 Y HA 0.489 4.957 4.550 -0.136 0.000 0.340 182 Y C 0.653 176.789 175.900 0.393 0.000 0.972 182 Y CA -0.013 58.307 58.100 0.367 0.000 1.157 182 Y CB 0.822 39.538 38.460 0.425 0.000 1.157 182 Y HN 0.816 nan 8.280 nan 0.000 0.495 183 G N 4.591 113.392 108.800 0.002 0.000 2.760 183 G HA2 -0.171 3.710 3.960 -0.131 0.000 0.246 183 G HA3 -0.171 3.710 3.960 -0.131 0.000 0.246 183 G C -2.765 171.876 174.900 -0.433 0.000 1.359 183 G CA -1.115 43.729 45.100 -0.427 0.000 0.861 183 G HN 0.484 nan 8.290 nan 0.000 0.541 184 P HA 0.489 nan 4.420 nan 0.000 0.212 184 P C -0.792 176.005 177.300 -0.839 0.000 1.816 184 P CA -0.008 62.688 63.100 -0.673 0.000 0.944 184 P CB -0.693 30.684 31.700 -0.537 0.000 1.896 185 F N 0.276 120.055 119.950 -0.287 0.000 2.546 185 F HA 0.545 4.993 4.527 -0.131 0.000 0.320 185 F C 0.710 175.869 175.800 -1.069 0.000 1.076 185 F CA -1.274 56.423 58.000 -0.506 0.000 0.928 185 F CB 1.842 40.633 39.000 -0.347 0.000 1.189 185 F HN -0.126 nan 8.300 nan 0.000 0.465 186 V N -1.739 117.810 119.914 -0.610 0.000 3.102 186 V HA 0.628 4.670 4.120 -0.131 0.000 0.312 186 V C -1.135 174.816 176.094 -0.239 0.000 1.135 186 V CA -1.132 60.844 62.300 -0.540 0.000 1.022 186 V CB 2.040 33.756 31.823 -0.180 0.000 1.056 186 V HN 0.698 nan 8.190 nan 0.000 0.436 187 D N 1.376 121.823 120.400 0.079 0.000 2.639 187 D HA 0.389 4.950 4.640 -0.131 0.000 0.233 187 D C 0.136 176.601 176.300 0.274 0.000 1.161 187 D CA -0.291 53.882 54.000 0.289 0.000 1.003 187 D CB -0.196 40.885 40.800 0.468 0.000 1.034 187 D HN 0.864 nan 8.370 nan 0.000 0.514 188 R N -0.627 119.958 120.500 0.142 0.000 2.594 188 R HA 0.307 4.568 4.340 -0.131 0.000 0.265 188 R C -0.973 175.357 176.300 0.049 0.000 1.070 188 R CA -0.941 55.220 56.100 0.103 0.000 0.909 188 R CB 0.783 31.140 30.300 0.096 0.000 1.243 188 R HN -0.191 nan 8.270 nan 0.000 0.455 189 Q N 2.033 121.851 119.800 0.030 0.000 2.337 189 Q HA 0.143 4.404 4.340 -0.131 0.000 0.255 189 Q C -0.554 175.456 176.000 0.017 0.000 1.205 189 Q CA 0.721 56.534 55.803 0.016 0.000 0.902 189 Q CB 0.960 29.703 28.738 0.008 0.000 1.433 189 Q HN 0.720 nan 8.270 nan 0.000 0.471 190 T N -0.454 114.112 114.554 0.019 0.000 2.762 190 T HA 0.624 4.895 4.350 -0.131 0.000 0.301 190 T C -1.436 173.277 174.700 0.021 0.000 1.299 190 T CA -0.305 61.805 62.100 0.017 0.000 1.005 190 T CB 1.175 70.052 68.868 0.015 0.000 1.377 190 T HN 0.455 nan 8.240 nan 0.000 0.504 191 A N 2.130 124.961 122.820 0.018 0.000 2.454 191 A HA 0.564 4.805 4.320 -0.131 0.000 0.260 191 A C -0.142 177.461 177.584 0.032 0.000 1.106 191 A CA 0.072 52.123 52.037 0.023 0.000 0.780 191 A CB -0.110 18.899 19.000 0.015 0.000 1.044 191 A HN 0.690 nan 8.150 nan 0.000 0.498 192 Q N 1.419 121.254 119.800 0.059 0.000 2.290 192 Q HA 0.500 4.761 4.340 -0.131 0.000 0.269 192 Q C -0.628 175.442 176.000 0.117 0.000 1.016 192 Q CA -0.587 55.273 55.803 0.096 0.000 0.754 192 Q CB 2.161 31.009 28.738 0.183 0.000 1.247 192 Q HN 0.855 nan 8.270 nan 0.000 0.451 193 A N 2.142 124.992 122.820 0.050 0.000 2.457 193 A HA 0.545 4.786 4.320 -0.131 0.000 0.298 193 A C 0.123 177.741 177.584 0.055 0.000 1.288 193 A CA -0.142 51.917 52.037 0.036 0.000 0.956 193 A CB -0.127 18.866 19.000 -0.012 0.000 1.135 193 A HN 0.699 nan 8.150 nan 0.000 0.535 194 A N 2.978 125.891 122.820 0.154 0.000 2.331 194 A HA 0.645 4.886 4.320 -0.131 0.000 0.283 194 A C 0.965 178.625 177.584 0.127 0.000 1.142 194 A CA 0.172 52.347 52.037 0.230 0.000 0.812 194 A CB 0.244 19.418 19.000 0.290 0.000 1.074 194 A HN 1.323 nan 8.150 nan 0.000 0.497 195 G N 0.484 109.361 108.800 0.128 0.000 2.611 195 G HA2 0.431 4.313 3.960 -0.131 0.000 0.273 195 G HA3 0.431 4.313 3.960 -0.131 0.000 0.273 195 G C 0.127 175.079 174.900 0.087 0.000 1.305 195 G CA -0.172 44.983 45.100 0.091 0.000 1.010 195 G HN 0.709 nan 8.290 nan 0.000 0.509 196 T N 0.734 115.325 114.554 0.063 0.000 2.834 196 T HA 0.139 4.410 4.350 -0.131 0.000 0.298 196 T C 0.002 174.726 174.700 0.040 0.000 0.966 196 T CA 0.188 62.315 62.100 0.045 0.000 1.141 196 T CB 0.923 69.810 68.868 0.032 0.000 0.905 196 T HN 0.430 nan 8.240 nan 0.000 0.535 197 D N 3.937 124.353 120.400 0.027 0.000 2.435 197 D HA 0.106 4.667 4.640 -0.131 0.000 0.230 197 D C 0.626 176.909 176.300 -0.027 0.000 1.215 197 D CA -0.298 53.704 54.000 0.004 0.000 0.947 197 D CB 0.095 40.895 40.800 0.000 0.000 1.048 197 D HN 0.567 nan 8.370 nan 0.000 0.512 198 T N 0.203 114.734 114.554 -0.037 0.000 2.874 198 T HA 0.398 4.669 4.350 -0.131 0.000 0.281 198 T C 0.514 175.119 174.700 -0.160 0.000 0.994 198 T CA -0.752 61.305 62.100 -0.073 0.000 1.015 198 T CB 1.103 69.950 68.868 -0.035 0.000 1.028 198 T HN 0.125 nan 8.240 nan 0.000 0.523 199 T N 2.129 116.501 114.554 -0.304 0.000 2.869 199 T HA 0.330 4.601 4.350 -0.131 0.000 0.295 199 T C 0.531 174.999 174.700 -0.388 0.000 0.987 199 T CA -0.462 61.339 62.100 -0.499 0.000 1.109 199 T CB -0.060 68.134 68.868 -1.123 0.000 0.932 199 T HN 0.530 nan 8.240 nan 0.000 0.518 200 I N 3.864 124.274 120.570 -0.266 0.000 2.357 200 I HA 0.027 4.118 4.170 -0.131 0.000 0.300 200 I C 1.693 177.746 176.117 -0.107 0.000 1.159 200 I CA -0.227 60.977 61.300 -0.159 0.000 1.339 200 I CB -0.276 37.648 38.000 -0.127 0.000 1.458 200 I HN 0.727 nan 8.210 nan 0.000 0.577 201 T N 4.819 119.360 114.554 -0.022 0.000 2.684 201 T HA -0.205 4.066 4.350 -0.131 0.000 0.267 201 T C 1.846 176.605 174.700 0.097 0.000 1.036 201 T CA 1.272 63.480 62.100 0.181 0.000 1.148 201 T CB -0.114 68.971 68.868 0.361 0.000 0.863 201 T HN 0.553 nan 8.240 nan 0.000 0.436 202 L N 1.921 123.106 121.223 -0.063 0.000 2.079 202 L HA -0.108 4.153 4.340 -0.131 0.000 0.210 202 L C 1.772 178.653 176.870 0.019 0.000 1.081 202 L CA 1.763 56.548 54.840 -0.091 0.000 0.752 202 L CB -0.799 41.062 42.059 -0.331 0.000 0.896 202 L HN 0.090 nan 8.230 nan 0.000 0.433 203 N N -0.886 117.823 118.700 0.016 0.000 2.216 203 N HA -0.091 4.570 4.740 -0.131 0.000 0.183 203 N C 1.857 177.454 175.510 0.144 0.000 1.017 203 N CA 1.513 54.610 53.050 0.078 0.000 0.861 203 N CB -0.468 38.035 38.487 0.027 0.000 0.986 203 N HN 0.268 nan 8.380 nan 0.000 0.428 204 V N 1.446 121.434 119.914 0.123 0.000 2.295 204 V HA -0.181 3.860 4.120 -0.131 0.000 0.246 204 V C 2.285 178.502 176.094 0.205 0.000 1.049 204 V CA 1.278 63.688 62.300 0.183 0.000 1.024 204 V CB -0.623 31.339 31.823 0.232 0.000 0.648 204 V HN 0.235 nan 8.190 nan 0.000 0.447 205 L N 0.146 121.461 121.223 0.153 0.000 2.046 205 L HA -0.168 4.093 4.340 -0.131 0.000 0.208 205 L C 2.775 179.794 176.870 0.249 0.000 1.077 205 L CA 1.612 56.523 54.840 0.119 0.000 0.747 205 L CB -0.881 41.255 42.059 0.128 0.000 0.896 205 L HN 0.358 nan 8.230 nan 0.000 0.432 206 A N -0.568 122.407 122.820 0.258 0.000 1.908 206 A HA -0.289 3.952 4.320 -0.131 0.000 0.218 206 A C 2.022 179.698 177.584 0.153 0.000 1.181 206 A CA 1.818 53.997 52.037 0.237 0.000 0.627 206 A CB -1.123 17.982 19.000 0.174 0.000 0.818 206 A HN 0.639 nan 8.150 nan 0.000 0.445 207 W N 0.482 121.741 121.300 -0.068 0.000 2.363 207 W HA -0.099 4.482 4.660 -0.131 0.000 0.296 207 W C 1.737 178.088 176.519 -0.279 0.000 1.212 207 W CA 1.721 58.918 57.345 -0.247 0.000 1.260 207 W CB -0.286 29.088 29.460 -0.144 0.000 1.131 207 W HN 0.253 nan 8.180 nan 0.000 0.530 208 L N -0.771 120.340 121.223 -0.187 0.000 2.093 208 L HA -0.240 4.021 4.340 -0.131 0.000 0.208 208 L C 2.268 178.967 176.870 -0.286 0.000 1.085 208 L CA 1.129 55.702 54.840 -0.445 0.000 0.755 208 L CB -1.014 40.770 42.059 -0.459 0.000 0.904 208 L HN -0.024 nan 8.230 nan 0.000 0.435 209 Y N -0.050 120.151 120.300 -0.165 0.000 2.181 209 Y HA -0.256 4.215 4.550 -0.132 0.000 0.288 209 Y C 2.649 178.409 175.900 -0.232 0.000 1.146 209 Y CA 1.312 59.327 58.100 -0.140 0.000 1.164 209 Y CB -0.676 37.724 38.460 -0.100 0.000 0.982 209 Y HN 0.129 nan 8.280 nan 0.000 0.515 210 A N -0.126 122.551 122.820 -0.237 0.000 1.978 210 A HA -0.161 4.080 4.320 -0.131 0.000 0.220 210 A C 2.416 179.715 177.584 -0.475 0.000 1.170 210 A CA 1.777 53.525 52.037 -0.483 0.000 0.636 210 A CB -1.166 17.185 19.000 -1.082 0.000 0.810 210 A HN 0.421 nan 8.150 nan 0.000 0.448 211 A N -0.624 121.887 122.820 -0.516 0.000 1.898 211 A HA 0.047 4.288 4.320 -0.131 0.000 0.216 211 A C 2.198 179.677 177.584 -0.175 0.000 1.181 211 A CA 1.645 53.463 52.037 -0.366 0.000 0.620 211 A CB -0.797 17.976 19.000 -0.378 0.000 0.819 211 A HN 0.376 nan 8.150 nan 0.000 0.442 212 V N 0.311 120.143 119.914 -0.137 0.000 2.358 212 V HA -0.259 3.782 4.120 -0.131 0.000 0.246 212 V C 2.398 178.432 176.094 -0.100 0.000 1.047 212 V CA 1.959 64.171 62.300 -0.147 0.000 1.035 212 V CB -0.733 31.010 31.823 -0.133 0.000 0.658 212 V HN 0.572 nan 8.190 nan 0.000 0.452 213 I N 0.499 121.022 120.570 -0.077 0.000 2.264 213 I HA -0.279 3.812 4.170 -0.131 0.000 0.248 213 I C 2.174 178.263 176.117 -0.047 0.000 1.111 213 I CA 2.071 63.341 61.300 -0.049 0.000 1.382 213 I CB -0.508 37.470 38.000 -0.037 0.000 1.060 213 I HN 0.411 nan 8.210 nan 0.000 0.418 214 N N -0.566 118.097 118.700 -0.063 0.000 2.148 214 N HA 0.001 4.662 4.740 -0.131 0.000 0.186 214 N C 1.480 176.969 175.510 -0.034 0.000 1.031 214 N CA 1.329 54.358 53.050 -0.034 0.000 0.848 214 N CB 0.139 38.612 38.487 -0.023 0.000 1.005 214 N HN 0.403 nan 8.380 nan 0.000 0.427 215 G N -1.022 107.748 108.800 -0.051 0.000 4.178 215 G HA2 -0.072 3.809 3.960 -0.131 0.000 0.188 215 G HA3 -0.072 3.809 3.960 -0.131 0.000 0.188 215 G C -0.973 173.898 174.900 -0.048 0.000 0.968 215 G CA -0.450 44.627 45.100 -0.039 0.000 0.965 215 G HN 0.030 nan 8.290 nan 0.000 0.396 216 D N 1.364 121.744 120.400 -0.034 0.000 2.368 216 D HA 0.273 4.834 4.640 -0.131 0.000 0.268 216 D C 0.696 176.828 176.300 -0.279 0.000 1.298 216 D CA 0.424 54.424 54.000 0.000 0.000 0.938 216 D CB 0.932 41.807 40.800 0.126 0.000 1.101 216 D HN 0.354 nan 8.370 nan 0.000 0.509 217 R N 2.178 122.477 120.500 -0.334 0.000 2.549 217 R HA 0.071 4.332 4.340 -0.131 0.000 0.344 217 R C 1.793 177.714 176.300 -0.632 0.000 0.979 217 R CA -0.401 55.325 56.100 -0.624 0.000 1.140 217 R CB 0.439 30.538 30.300 -0.335 0.000 1.377 217 R HN 0.590 nan 8.270 nan 0.000 0.541 218 W N 1.163 122.208 121.300 -0.424 0.000 2.465 218 W HA -0.144 4.437 4.660 -0.132 0.000 0.268 218 W C 0.654 177.075 176.519 -0.164 0.000 1.242 218 W CA 0.565 57.783 57.345 -0.212 0.000 1.248 218 W CB -0.620 28.800 29.460 -0.068 0.000 1.118 218 W HN 0.018 nan 8.180 nan 0.000 0.587 219 F N 0.764 120.201 119.950 -0.854 0.000 2.615 219 F HA 0.351 4.800 4.527 -0.131 0.000 0.297 219 F C 1.130 176.709 175.800 -0.368 0.000 1.124 219 F CA -0.786 56.708 58.000 -0.843 0.000 1.451 219 F CB -1.462 36.799 39.000 -1.232 0.000 1.103 219 F HN -0.360 nan 8.300 nan 0.000 0.569 220 L N 2.605 123.523 121.223 -0.508 0.000 2.483 220 L HA 0.134 4.395 4.340 -0.131 0.000 0.275 220 L C -0.191 176.634 176.870 -0.075 0.000 1.220 220 L CA -0.055 54.637 54.840 -0.247 0.000 0.833 220 L CB 0.184 42.041 42.059 -0.336 0.000 1.102 220 L HN 0.438 nan 8.230 nan 0.000 0.490 221 N N 0.190 118.899 118.700 0.015 0.000 3.418 221 N HA 0.410 5.071 4.740 -0.131 0.000 0.316 221 N C -0.459 175.102 175.510 0.085 0.000 1.601 221 N CA -1.065 52.052 53.050 0.111 0.000 0.805 221 N CB 0.590 39.271 38.487 0.323 0.000 1.873 221 N HN 0.329 nan 8.380 nan 0.000 0.615 222 R N -1.115 119.421 120.500 0.061 0.000 2.393 222 R HA 0.453 4.714 4.340 -0.131 0.000 0.244 222 R C -0.610 175.650 176.300 -0.068 0.000 0.920 222 R CA -0.362 55.715 56.100 -0.039 0.000 1.076 222 R CB -1.044 29.191 30.300 -0.108 0.000 1.119 222 R HN 0.313 nan 8.270 nan 0.000 0.524 223 F N 0.675 120.621 119.950 -0.006 0.000 2.496 223 F HA 0.284 4.732 4.527 -0.131 0.000 0.344 223 F C 1.193 176.993 175.800 0.000 0.000 1.155 223 F CA 0.550 58.551 58.000 0.003 0.000 1.302 223 F CB 0.764 39.770 39.000 0.010 0.000 1.159 223 F HN -0.090 nan 8.300 nan 0.000 0.595 224 T N 0.945 115.617 114.554 0.196 0.000 2.906 224 T HA 0.605 4.876 4.350 -0.131 0.000 0.295 224 T C -0.788 173.985 174.700 0.122 0.000 1.061 224 T CA -0.355 61.814 62.100 0.115 0.000 1.000 224 T CB 1.587 70.491 68.868 0.060 0.000 1.103 224 T HN 0.761 nan 8.240 nan 0.000 0.486 225 T N 1.286 115.893 114.554 0.090 0.000 2.821 225 T HA 0.694 4.965 4.350 -0.131 0.000 0.306 225 T C -0.340 174.406 174.700 0.075 0.000 1.313 225 T CA -0.249 61.909 62.100 0.096 0.000 1.012 225 T CB 1.490 70.436 68.868 0.129 0.000 1.298 225 T HN 0.991 nan 8.240 nan 0.000 0.502 226 T N 0.928 115.535 114.554 0.088 0.000 2.910 226 T HA 0.518 4.789 4.350 -0.131 0.000 0.279 226 T C 1.341 176.106 174.700 0.108 0.000 0.989 226 T CA -0.721 61.425 62.100 0.078 0.000 0.968 226 T CB 0.807 69.716 68.868 0.068 0.000 1.135 226 T HN 0.385 nan 8.240 nan 0.000 0.562 227 L N 0.705 121.985 121.223 0.095 0.000 2.056 227 L HA 0.080 4.342 4.340 -0.131 0.000 0.207 227 L C 2.341 179.311 176.870 0.166 0.000 1.078 227 L CA 1.702 56.619 54.840 0.127 0.000 0.749 227 L CB -0.917 41.196 42.059 0.090 0.000 0.901 227 L HN 0.700 nan 8.230 nan 0.000 0.433 228 N N -0.621 118.148 118.700 0.116 0.000 2.188 228 N HA -0.171 4.490 4.740 -0.131 0.000 0.184 228 N C 1.386 176.955 175.510 0.097 0.000 1.018 228 N CA 1.283 54.391 53.050 0.097 0.000 0.858 228 N CB -0.069 38.457 38.487 0.066 0.000 0.989 228 N HN 0.321 nan 8.380 nan 0.000 0.426 229 D N -0.745 119.720 120.400 0.108 0.000 2.117 229 D HA -0.126 4.435 4.640 -0.131 0.000 0.197 229 D C 1.447 177.816 176.300 0.115 0.000 0.987 229 D CA 0.697 54.756 54.000 0.098 0.000 0.829 229 D CB -0.131 40.730 40.800 0.102 0.000 0.961 229 D HN 0.205 nan 8.370 nan 0.000 0.460 230 F N 1.437 121.403 119.950 0.026 0.000 2.084 230 F HA -0.157 4.291 4.527 -0.132 0.000 0.296 230 F C 1.933 177.750 175.800 0.029 0.000 1.111 230 F CA 1.161 59.172 58.000 0.018 0.000 1.224 230 F CB -0.314 38.698 39.000 0.020 0.000 0.991 230 F HN -0.134 nan 8.300 nan 0.000 0.471 231 N N 0.833 119.560 118.700 0.045 0.000 2.094 231 N HA -0.203 4.458 4.740 -0.131 0.000 0.191 231 N C 1.810 177.262 175.510 -0.095 0.000 1.023 231 N CA 1.575 54.605 53.050 -0.034 0.000 0.857 231 N CB -0.721 37.825 38.487 0.098 0.000 1.013 231 N HN 0.266 nan 8.380 nan 0.000 0.426 232 L N 0.504 121.697 121.223 -0.051 0.000 2.131 232 L HA -0.077 4.184 4.340 -0.131 0.000 0.210 232 L C 2.199 179.021 176.870 -0.079 0.000 1.092 232 L CA 0.901 55.715 54.840 -0.044 0.000 0.759 232 L CB -0.600 41.452 42.059 -0.012 0.000 0.903 232 L HN -0.015 nan 8.230 nan 0.000 0.435 233 V N -1.350 118.483 119.914 -0.135 0.000 2.599 233 V HA -0.030 4.011 4.120 -0.131 0.000 0.245 233 V C 2.505 178.515 176.094 -0.140 0.000 1.046 233 V CA 1.085 63.316 62.300 -0.115 0.000 1.065 233 V CB -0.527 31.222 31.823 -0.124 0.000 0.703 233 V HN 0.417 nan 8.190 nan 0.000 0.464 234 A N -0.233 122.349 122.820 -0.396 0.000 1.873 234 A HA -0.183 4.058 4.320 -0.131 0.000 0.215 234 A C 2.179 179.733 177.584 -0.049 0.000 1.186 234 A CA 1.907 53.711 52.037 -0.387 0.000 0.616 234 A CB -0.465 18.132 19.000 -0.671 0.000 0.823 234 A HN 0.463 nan 8.150 nan 0.000 0.442 235 M N -0.747 118.823 119.600 -0.049 0.000 2.460 235 M HA -0.075 4.326 4.480 -0.131 0.000 0.263 235 M C 2.065 178.354 176.300 -0.018 0.000 1.071 235 M CA 0.967 56.273 55.300 0.009 0.000 1.096 235 M CB -0.111 32.489 32.600 0.002 0.000 1.408 235 M HN 0.298 nan 8.290 nan 0.000 0.463 236 K N 0.332 120.688 120.400 -0.073 0.000 2.155 236 K HA -0.110 4.131 4.320 -0.131 0.000 0.203 236 K C 0.458 176.885 176.600 -0.288 0.000 1.052 236 K CA 1.349 57.513 56.287 -0.205 0.000 0.948 236 K CB 0.099 32.416 32.500 -0.305 0.000 0.728 236 K HN 0.356 nan 8.250 nan 0.000 0.448 237 Y N 1.026 121.310 120.300 -0.027 0.000 2.625 237 Y HA 0.193 4.664 4.550 -0.132 0.000 0.285 237 Y C 0.369 176.371 175.900 0.169 0.000 1.168 237 Y CA -0.151 57.969 58.100 0.034 0.000 1.250 237 Y CB -0.301 38.130 38.460 -0.048 0.000 1.130 237 Y HN 0.216 nan 8.280 nan 0.000 0.526 238 N N -0.179 118.639 118.700 0.198 0.000 2.776 238 N HA -0.275 4.386 4.740 -0.131 0.000 0.250 238 N C -1.136 174.477 175.510 0.171 0.000 1.112 238 N CA -0.081 53.056 53.050 0.145 0.000 0.733 238 N CB -0.932 37.608 38.487 0.089 0.000 1.097 238 N HN 0.282 nan 8.380 nan 0.000 0.558 239 Y N 1.521 121.836 120.300 0.024 0.000 2.308 239 Y HA 0.238 4.710 4.550 -0.130 0.000 0.329 239 Y C 0.825 176.741 175.900 0.026 0.000 1.111 239 Y CA -0.438 57.673 58.100 0.020 0.000 1.179 239 Y CB 0.861 39.323 38.460 0.002 0.000 1.201 239 Y HN 0.042 nan 8.280 nan 0.000 0.483 240 E N 5.463 125.719 120.200 0.094 0.000 2.465 240 E HA 0.050 4.321 4.350 -0.131 0.000 0.260 240 E C -2.364 174.341 176.600 0.176 0.000 0.980 240 E CA -1.591 54.869 56.400 0.100 0.000 0.927 240 E CB 0.498 30.228 29.700 0.050 0.000 0.934 240 E HN 0.297 nan 8.360 nan 0.000 0.459 241 P HA -0.083 nan 4.420 nan 0.000 0.262 241 P C -0.709 176.758 177.300 0.278 0.000 1.182 241 P CA 0.182 63.392 63.100 0.184 0.000 0.761 241 P CB 0.322 32.100 31.700 0.131 0.000 0.795 242 L N 4.587 126.014 121.223 0.340 0.000 2.326 242 L HA 0.420 4.681 4.340 -0.131 0.000 0.278 242 L C 0.576 177.600 176.870 0.257 0.000 1.092 242 L CA 0.463 55.561 54.840 0.431 0.000 0.810 242 L CB 0.634 42.947 42.059 0.424 0.000 1.153 242 L HN 0.458 nan 8.230 nan 0.000 0.439 243 T N 0.533 115.159 114.554 0.120 0.000 2.938 243 T HA 0.294 4.566 4.350 -0.131 0.000 0.285 243 T C 0.521 175.177 174.700 -0.075 0.000 1.028 243 T CA -0.483 61.546 62.100 -0.118 0.000 1.005 243 T CB 1.359 69.998 68.868 -0.382 0.000 1.157 243 T HN 0.549 nan 8.240 nan 0.000 0.550 244 Q N 0.070 119.834 119.800 -0.060 0.000 2.167 244 Q HA -0.071 4.190 4.340 -0.131 0.000 0.202 244 Q C 1.533 177.516 176.000 -0.029 0.000 0.970 244 Q CA 1.758 57.549 55.803 -0.020 0.000 0.855 244 Q CB -0.690 28.043 28.738 -0.010 0.000 0.911 244 Q HN 0.737 nan 8.270 nan 0.000 0.438 245 D N -0.761 119.583 120.400 -0.095 0.000 2.117 245 D HA -0.171 4.390 4.640 -0.131 0.000 0.197 245 D C 1.626 177.945 176.300 0.031 0.000 0.987 245 D CA 1.193 55.157 54.000 -0.061 0.000 0.829 245 D CB -0.177 40.560 40.800 -0.105 0.000 0.961 245 D HN 0.436 nan 8.370 nan 0.000 0.460 246 H N 0.200 119.298 119.070 0.046 0.000 2.319 246 H HA -0.082 4.395 4.556 -0.132 0.000 0.299 246 H C 2.383 177.733 175.328 0.037 0.000 1.092 246 H CA 0.938 57.016 56.048 0.049 0.000 1.302 246 H CB -0.911 28.890 29.762 0.066 0.000 1.373 246 H HN 0.061 nan 8.280 nan 0.000 0.497 247 V N 1.447 121.451 119.914 0.150 0.000 2.515 247 V HA -0.180 3.861 4.120 -0.131 0.000 0.250 247 V C 1.627 177.751 176.094 0.050 0.000 1.058 247 V CA 2.115 64.464 62.300 0.081 0.000 1.064 247 V CB -0.202 31.653 31.823 0.053 0.000 0.675 247 V HN 0.222 nan 8.190 nan 0.000 0.461 248 D N 0.360 120.788 120.400 0.047 0.000 2.117 248 D HA -0.120 4.441 4.640 -0.131 0.000 0.197 248 D C 2.042 178.361 176.300 0.032 0.000 0.987 248 D CA 2.022 56.041 54.000 0.031 0.000 0.829 248 D CB -0.261 40.555 40.800 0.028 0.000 0.961 248 D HN 0.549 nan 8.370 nan 0.000 0.460 249 I N 0.494 121.099 120.570 0.058 0.000 2.335 249 I HA -0.227 3.864 4.170 -0.131 0.000 0.251 249 I C 1.980 178.108 176.117 0.017 0.000 1.129 249 I CA 0.784 62.119 61.300 0.059 0.000 1.402 249 I CB -0.087 37.975 38.000 0.103 0.000 1.069 249 I HN -0.050 nan 8.210 nan 0.000 0.424 250 L N 0.270 121.491 121.223 -0.003 0.000 2.591 250 L HA 0.118 4.379 4.340 -0.131 0.000 0.228 250 L C 2.398 179.173 176.870 -0.158 0.000 1.133 250 L CA 0.180 54.958 54.840 -0.103 0.000 0.880 250 L CB -0.609 41.413 42.059 -0.062 0.000 1.033 250 L HN 0.230 nan 8.230 nan 0.000 0.450 251 G N 1.675 110.432 108.800 -0.072 0.000 2.491 251 G HA2 -0.211 3.670 3.960 -0.131 0.000 0.218 251 G HA3 -0.211 3.670 3.960 -0.131 0.000 0.218 251 G C -0.644 174.203 174.900 -0.088 0.000 1.180 251 G CA 0.762 45.825 45.100 -0.061 0.000 0.774 251 G HN 0.313 nan 8.290 nan 0.000 0.562 252 P HA 0.010 nan 4.420 nan 0.000 0.218 252 P C 1.979 179.199 177.300 -0.133 0.000 1.149 252 P CA 0.538 63.592 63.100 -0.077 0.000 0.817 252 P CB -0.066 31.608 31.700 -0.045 0.000 0.785 253 L N -1.312 119.771 121.223 -0.233 0.000 2.156 253 L HA -0.107 4.154 4.340 -0.131 0.000 0.208 253 L C 2.535 179.138 176.870 -0.446 0.000 1.095 253 L CA 1.221 55.831 54.840 -0.384 0.000 0.770 253 L CB -0.705 40.981 42.059 -0.622 0.000 0.914 253 L HN 0.031 nan 8.230 nan 0.000 0.439 254 S N -0.523 114.950 115.700 -0.377 0.000 2.355 254 S HA -0.154 4.237 4.470 -0.131 0.000 0.222 254 S C 2.124 176.701 174.600 -0.037 0.000 1.031 254 S CA 1.237 59.354 58.200 -0.138 0.000 0.993 254 S CB -0.034 63.131 63.200 -0.058 0.000 0.859 254 S HN 0.477 nan 8.310 nan 0.000 0.453 255 A N 0.800 123.587 122.820 -0.056 0.000 1.902 255 A HA -0.154 4.087 4.320 -0.131 0.000 0.217 255 A C 2.125 179.695 177.584 -0.023 0.000 1.181 255 A CA 1.810 53.830 52.037 -0.028 0.000 0.623 255 A CB -0.847 18.136 19.000 -0.029 0.000 0.818 255 A HN 0.700 nan 8.150 nan 0.000 0.443 256 Q N -0.330 119.447 119.800 -0.039 0.000 2.016 256 Q HA -0.176 4.086 4.340 -0.131 0.000 0.200 256 Q C 2.213 178.209 176.000 -0.006 0.000 0.978 256 Q CA 2.560 58.347 55.803 -0.027 0.000 0.833 256 Q CB -0.291 28.422 28.738 -0.041 0.000 0.895 256 Q HN 0.775 nan 8.270 nan 0.000 0.427 257 T N -3.719 110.845 114.554 0.018 0.000 2.812 257 T HA 0.108 4.379 4.350 -0.131 0.000 0.264 257 T C 1.479 176.202 174.700 0.038 0.000 1.042 257 T CA 1.126 63.260 62.100 0.057 0.000 1.140 257 T CB -0.142 68.838 68.868 0.187 0.000 0.870 257 T HN 0.586 nan 8.240 nan 0.000 0.445 258 G N 0.971 109.798 108.800 0.045 0.000 2.176 258 G HA2 -0.141 3.741 3.960 -0.131 0.000 0.232 258 G HA3 -0.141 3.741 3.960 -0.131 0.000 0.232 258 G C -0.149 174.774 174.900 0.040 0.000 0.986 258 G CA -0.121 44.995 45.100 0.027 0.000 0.643 258 G HN 0.605 nan 8.290 nan 0.000 0.522 259 I N 2.042 122.668 120.570 0.093 0.000 2.330 259 I HA 0.662 4.754 4.170 -0.131 0.000 0.289 259 I C 0.890 177.097 176.117 0.151 0.000 1.001 259 I CA -0.286 61.063 61.300 0.081 0.000 1.193 259 I CB 1.513 39.515 38.000 0.002 0.000 1.345 259 I HN 0.377 nan 8.210 nan 0.000 0.461 260 A N 5.520 128.387 122.820 0.079 0.000 2.511 260 A HA 0.240 4.482 4.320 -0.131 0.000 0.242 260 A C 1.497 179.139 177.584 0.097 0.000 1.069 260 A CA -0.270 51.814 52.037 0.078 0.000 0.763 260 A CB 0.248 19.270 19.000 0.036 0.000 1.001 260 A HN 0.662 nan 8.150 nan 0.000 0.498 261 V N 3.222 123.210 119.914 0.123 0.000 2.278 261 V HA -0.317 3.724 4.120 -0.131 0.000 0.251 261 V C 2.377 178.463 176.094 -0.014 0.000 1.062 261 V CA 2.502 64.873 62.300 0.118 0.000 1.038 261 V CB -1.115 30.757 31.823 0.083 0.000 0.646 261 V HN 0.831 nan 8.190 nan 0.000 0.447 262 L N -0.378 120.831 121.223 -0.022 0.000 2.141 262 L HA -0.152 4.109 4.340 -0.131 0.000 0.209 262 L C 2.368 179.208 176.870 -0.051 0.000 1.094 262 L CA 1.390 56.197 54.840 -0.055 0.000 0.763 262 L CB -0.751 41.301 42.059 -0.012 0.000 0.908 262 L HN 0.339 nan 8.230 nan 0.000 0.437 263 D N -0.200 120.186 120.400 -0.024 0.000 2.144 263 D HA -0.208 4.354 4.640 -0.131 0.000 0.199 263 D C 2.107 178.373 176.300 -0.058 0.000 0.984 263 D CA 1.253 55.242 54.000 -0.018 0.000 0.834 263 D CB 0.001 40.796 40.800 -0.009 0.000 0.955 263 D HN 0.195 nan 8.370 nan 0.000 0.465 264 M N 0.327 119.862 119.600 -0.109 0.000 2.175 264 M HA -0.101 4.300 4.480 -0.131 0.000 0.264 264 M C 2.038 178.216 176.300 -0.204 0.000 1.063 264 M CA 1.137 56.323 55.300 -0.191 0.000 1.119 264 M CB -0.374 32.022 32.600 -0.340 0.000 1.377 264 M HN 0.001 nan 8.290 nan 0.000 0.415 265 C N -0.182 118.954 119.300 -0.274 0.000 2.429 265 C HA -0.019 4.362 4.460 -0.131 0.000 0.277 265 C C 2.816 177.733 174.990 -0.121 0.000 1.262 265 C CA 0.951 59.669 59.018 -0.500 0.000 1.733 265 C CB -1.799 25.467 27.740 -0.791 0.000 2.010 265 C HN 0.693 nan 8.230 nan 0.000 0.483 266 A N 0.115 122.910 122.820 -0.043 0.000 2.067 266 A HA 0.218 4.459 4.320 -0.131 0.000 0.219 266 A C 2.240 179.815 177.584 -0.016 0.000 1.158 266 A CA 1.689 53.746 52.037 0.034 0.000 0.661 266 A CB -0.473 18.582 19.000 0.093 0.000 0.801 266 A HN 0.566 nan 8.150 nan 0.000 0.452 267 A N -0.573 122.227 122.820 -0.033 0.000 1.903 267 A HA 0.150 4.391 4.320 -0.131 0.000 0.213 267 A C 2.092 179.625 177.584 -0.086 0.000 1.185 267 A CA 1.071 53.084 52.037 -0.040 0.000 0.628 267 A CB -0.438 18.570 19.000 0.012 0.000 0.830 267 A HN 0.449 nan 8.150 nan 0.000 0.446 268 L N -0.400 120.780 121.223 -0.072 0.000 2.056 268 L HA -0.162 4.099 4.340 -0.131 0.000 0.207 268 L C 2.606 179.442 176.870 -0.057 0.000 1.078 268 L CA 1.915 56.721 54.840 -0.057 0.000 0.749 268 L CB -0.291 41.806 42.059 0.063 0.000 0.901 268 L HN 0.514 nan 8.230 nan 0.000 0.433 269 K N 0.095 120.527 120.400 0.052 0.000 2.044 269 K HA -0.301 3.940 4.320 -0.131 0.000 0.210 269 K C 1.971 178.456 176.600 -0.192 0.000 1.049 269 K CA 2.075 58.329 56.287 -0.055 0.000 0.927 269 K CB -0.157 32.368 32.500 0.042 0.000 0.713 269 K HN 0.335 nan 8.250 nan 0.000 0.443 270 E N 0.446 120.511 120.200 -0.226 0.000 2.106 270 E HA -0.161 4.110 4.350 -0.131 0.000 0.192 270 E C 2.175 178.657 176.600 -0.196 0.000 0.984 270 E CA 0.783 57.019 56.400 -0.275 0.000 0.806 270 E CB 0.016 29.495 29.700 -0.368 0.000 0.750 270 E HN 0.357 nan 8.360 nan 0.000 0.458 271 L N 0.507 121.621 121.223 -0.182 0.000 2.093 271 L HA -0.180 4.081 4.340 -0.131 0.000 0.208 271 L C 2.489 179.217 176.870 -0.236 0.000 1.085 271 L CA 0.692 55.436 54.840 -0.160 0.000 0.755 271 L CB -0.167 41.782 42.059 -0.182 0.000 0.904 271 L HN 0.235 nan 8.230 nan 0.000 0.435 272 L N -1.083 119.910 121.223 -0.384 0.000 2.072 272 L HA -0.195 4.066 4.340 -0.131 0.000 0.205 272 L C 2.618 179.014 176.870 -0.791 0.000 1.079 272 L CA 1.179 55.598 54.840 -0.701 0.000 0.752 272 L CB -0.258 41.221 42.059 -0.966 0.000 0.906 272 L HN 0.324 nan 8.230 nan 0.000 0.436 273 Q N -0.480 119.043 119.800 -0.461 0.000 2.083 273 Q HA -0.113 4.148 4.340 -0.131 0.000 0.198 273 Q C 1.602 177.547 176.000 -0.092 0.000 0.969 273 Q CA 1.172 56.863 55.803 -0.187 0.000 0.838 273 Q CB 0.069 28.756 28.738 -0.085 0.000 0.900 273 Q HN 0.463 nan 8.270 nan 0.000 0.436 274 N N -0.598 118.040 118.700 -0.102 0.000 2.392 274 N HA 0.098 4.760 4.740 -0.131 0.000 0.177 274 N C 0.505 176.008 175.510 -0.012 0.000 1.066 274 N CA 0.961 53.992 53.050 -0.033 0.000 0.895 274 N CB 0.695 39.176 38.487 -0.011 0.000 0.988 274 N HN 0.258 nan 8.380 nan 0.000 0.457 275 G N 0.978 109.751 108.800 -0.045 0.000 2.796 275 G HA2 -0.292 3.589 3.960 -0.131 0.000 0.226 275 G HA3 -0.292 3.589 3.960 -0.131 0.000 0.226 275 G C 0.516 175.458 174.900 0.069 0.000 1.381 275 G CA 0.096 45.194 45.100 -0.003 0.000 0.867 275 G HN 0.168 nan 8.290 nan 0.000 0.552 276 M N 0.436 120.102 119.600 0.111 0.000 2.541 276 M HA 0.153 4.554 4.480 -0.131 0.000 0.252 276 M C 1.196 177.565 176.300 0.116 0.000 1.125 276 M CA 0.344 55.778 55.300 0.223 0.000 1.091 276 M CB -0.130 32.627 32.600 0.262 0.000 1.420 276 M HN 0.615 nan 8.290 nan 0.000 0.486 277 N N 1.905 120.639 118.700 0.057 0.000 2.688 277 N HA -0.193 4.468 4.740 -0.131 0.000 0.258 277 N C 0.782 176.269 175.510 -0.038 0.000 1.016 277 N CA 1.006 54.063 53.050 0.011 0.000 0.747 277 N CB -0.994 37.503 38.487 0.017 0.000 0.895 277 N HN 0.777 nan 8.380 nan 0.000 0.543 278 G N -0.771 108.010 108.800 -0.031 0.000 2.336 278 G HA2 -0.351 3.531 3.960 -0.131 0.000 0.233 278 G HA3 -0.351 3.531 3.960 -0.131 0.000 0.233 278 G C 0.271 175.112 174.900 -0.098 0.000 1.053 278 G CA 0.505 45.571 45.100 -0.058 0.000 0.625 278 G HN 0.574 nan 8.290 nan 0.000 0.511 279 R N 1.346 121.734 120.500 -0.187 0.000 2.615 279 R HA 0.538 4.799 4.340 -0.131 0.000 0.270 279 R C 0.577 176.837 176.300 -0.067 0.000 1.081 279 R CA 0.579 56.475 56.100 -0.339 0.000 1.154 279 R CB 0.495 30.183 30.300 -1.020 0.000 1.063 279 R HN 0.475 nan 8.270 nan 0.000 0.519 280 T N -1.604 112.948 114.554 -0.004 0.000 2.932 280 T HA 0.649 4.920 4.350 -0.131 0.000 0.289 280 T C 0.052 175.003 174.700 0.419 0.000 1.039 280 T CA -0.876 61.343 62.100 0.199 0.000 1.024 280 T CB 1.125 70.071 68.868 0.129 0.000 1.090 280 T HN 0.386 nan 8.240 nan 0.000 0.496 281 I N 2.193 122.998 120.570 0.392 0.000 2.418 281 I HA 0.338 4.429 4.170 -0.131 0.000 0.287 281 I C 0.050 176.252 176.117 0.141 0.000 1.008 281 I CA -1.059 60.400 61.300 0.265 0.000 1.104 281 I CB 1.528 39.538 38.000 0.017 0.000 1.264 281 I HN 0.753 nan 8.210 nan 0.000 0.438 282 L N 6.778 128.026 121.223 0.041 0.000 3.678 282 L HA -0.290 3.971 4.340 -0.131 0.000 0.425 282 L C 1.231 178.205 176.870 0.172 0.000 1.240 282 L CA 0.821 55.692 54.840 0.052 0.000 0.876 282 L CB -1.604 40.409 42.059 -0.077 0.000 1.766 282 L HN 1.159 nan 8.230 nan 0.000 0.917 283 G N -0.995 107.901 108.800 0.159 0.000 2.168 283 G HA2 -0.339 3.542 3.960 -0.131 0.000 0.263 283 G HA3 -0.339 3.542 3.960 -0.131 0.000 0.263 283 G C 0.235 175.240 174.900 0.174 0.000 0.977 283 G CA 0.620 45.807 45.100 0.145 0.000 0.659 283 G HN 0.744 nan 8.290 nan 0.000 0.533 284 S N -0.626 115.224 115.700 0.250 0.000 2.472 284 S HA 0.641 5.033 4.470 -0.131 0.000 0.303 284 S C 1.571 176.307 174.600 0.227 0.000 1.099 284 S CA 0.831 59.180 58.200 0.248 0.000 1.077 284 S CB 1.446 64.853 63.200 0.345 0.000 1.031 284 S HN 0.995 nan 8.310 nan 0.000 0.487 285 T N 1.992 116.632 114.554 0.143 0.000 3.067 285 T HA 0.166 4.437 4.350 -0.131 0.000 0.261 285 T C 0.665 175.432 174.700 0.112 0.000 1.110 285 T CA 0.482 62.653 62.100 0.119 0.000 1.113 285 T CB -0.788 68.122 68.868 0.070 0.000 0.917 285 T HN 0.618 nan 8.240 nan 0.000 0.499 286 I N -1.464 119.154 120.570 0.080 0.000 2.910 286 I HA 0.692 4.783 4.170 -0.131 0.000 0.310 286 I C -0.764 175.315 176.117 -0.064 0.000 1.043 286 I CA -2.042 59.268 61.300 0.016 0.000 1.053 286 I CB 0.741 38.720 38.000 -0.035 0.000 1.242 286 I HN -0.247 nan 8.210 nan 0.000 0.452 287 L N 2.606 123.765 121.223 -0.106 0.000 2.360 287 L HA 0.395 4.657 4.340 -0.131 0.000 0.276 287 L C 0.141 176.662 176.870 -0.582 0.000 1.121 287 L CA 0.438 55.112 54.840 -0.276 0.000 0.845 287 L CB -0.167 41.885 42.059 -0.012 0.000 1.143 287 L HN 0.667 nan 8.230 nan 0.000 0.452 288 E N 2.051 121.457 120.200 -1.322 0.000 2.216 288 E HA 0.276 4.548 4.350 -0.131 0.000 0.279 288 E C -0.214 176.057 176.600 -0.549 0.000 0.997 288 E CA -0.152 55.629 56.400 -1.033 0.000 0.817 288 E CB 0.968 29.739 29.700 -1.548 0.000 1.096 288 E HN 0.531 nan 8.360 nan 0.000 0.393 289 D N 2.815 123.035 120.400 -0.299 0.000 2.620 289 D HA 0.034 4.595 4.640 -0.131 0.000 0.260 289 D C -0.245 175.973 176.300 -0.137 0.000 1.367 289 D CA -0.020 53.883 54.000 -0.162 0.000 0.805 289 D CB 0.061 40.748 40.800 -0.189 0.000 1.096 289 D HN 0.482 nan 8.370 nan 0.000 0.488 290 E N -0.030 120.062 120.200 -0.180 0.000 2.569 290 E HA 0.195 4.466 4.350 -0.131 0.000 0.205 290 E C -0.787 175.570 176.600 -0.405 0.000 1.006 290 E CA -0.294 55.932 56.400 -0.291 0.000 0.985 290 E CB 0.428 29.901 29.700 -0.378 0.000 1.060 290 E HN 0.158 nan 8.360 nan 0.000 0.460 291 F N 1.045 120.995 119.950 0.001 0.000 2.449 291 F HA 0.173 4.623 4.527 -0.129 0.000 0.342 291 F C 0.972 176.826 175.800 0.090 0.000 1.127 291 F CA -1.008 57.050 58.000 0.097 0.000 0.975 291 F CB 1.470 40.606 39.000 0.227 0.000 1.146 291 F HN -0.193 nan 8.300 nan 0.000 0.444 292 T N 0.442 115.147 114.554 0.252 0.000 2.828 292 T HA 0.235 4.506 4.350 -0.131 0.000 0.290 292 T C -1.977 172.862 174.700 0.231 0.000 1.019 292 T CA -1.755 60.467 62.100 0.204 0.000 1.031 292 T CB 1.360 70.343 68.868 0.193 0.000 1.001 292 T HN 0.255 nan 8.240 nan 0.000 0.531 293 P HA -0.080 nan 4.420 nan 0.000 0.216 293 P C 1.149 178.548 177.300 0.166 0.000 1.150 293 P CA 0.859 64.040 63.100 0.135 0.000 0.843 293 P CB -0.139 31.620 31.700 0.100 0.000 0.787 294 F N 0.734 120.729 119.950 0.074 0.000 2.186 294 F HA -0.160 4.289 4.527 -0.131 0.000 0.299 294 F C 1.636 177.497 175.800 0.103 0.000 1.090 294 F CA 1.561 59.606 58.000 0.074 0.000 1.307 294 F CB -0.479 38.564 39.000 0.071 0.000 1.019 294 F HN -0.172 nan 8.300 nan 0.000 0.489 295 D N -0.074 120.492 120.400 0.277 0.000 2.144 295 D HA -0.152 4.409 4.640 -0.131 0.000 0.199 295 D C 2.542 178.978 176.300 0.226 0.000 0.984 295 D CA 1.442 55.590 54.000 0.245 0.000 0.834 295 D CB -0.609 40.426 40.800 0.392 0.000 0.955 295 D HN 0.236 nan 8.370 nan 0.000 0.465 296 V N 0.708 120.756 119.914 0.222 0.000 2.307 296 V HA -0.183 3.858 4.120 -0.131 0.000 0.245 296 V C 2.648 178.796 176.094 0.089 0.000 1.045 296 V CA 0.977 63.391 62.300 0.190 0.000 1.024 296 V CB -0.349 31.506 31.823 0.054 0.000 0.651 296 V HN 0.052 nan 8.190 nan 0.000 0.449 297 V N 0.200 120.101 119.914 -0.021 0.000 2.343 297 V HA -0.216 3.826 4.120 -0.131 0.000 0.247 297 V C 2.608 178.622 176.094 -0.133 0.000 1.051 297 V CA 2.113 64.361 62.300 -0.087 0.000 1.036 297 V CB -0.859 30.885 31.823 -0.131 0.000 0.654 297 V HN 0.460 nan 8.190 nan 0.000 0.451 298 R N 0.430 120.791 120.500 -0.231 0.000 2.090 298 R HA -0.095 4.166 4.340 -0.131 0.000 0.228 298 R C 1.842 178.063 176.300 -0.132 0.000 1.110 298 R CA 1.496 57.440 56.100 -0.260 0.000 0.973 298 R CB -0.148 29.895 30.300 -0.428 0.000 0.869 298 R HN 0.564 nan 8.270 nan 0.000 0.440 299 Q N -0.560 119.200 119.800 -0.067 0.000 2.247 299 Q HA 0.144 4.405 4.340 -0.131 0.000 0.205 299 Q C -0.204 175.752 176.000 -0.073 0.000 0.896 299 Q CA -0.399 55.335 55.803 -0.115 0.000 0.950 299 Q CB 0.589 29.195 28.738 -0.220 0.000 1.054 299 Q HN 0.228 nan 8.270 nan 0.000 0.482 300 C N 0.000 119.306 119.300 0.011 0.000 2.653 300 C HA 0.000 4.381 4.460 -0.131 0.000 0.325 300 C CA 0.000 59.045 59.018 0.045 0.000 1.963 300 C CB 0.000 27.792 27.740 0.087 0.000 2.134 300 C HN 0.000 nan 8.230 nan 0.000 0.568