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 3gaa_1_A DATA FIRST_RESID 4 DATA SEQUENCE MIMVNKKASE SQVMELEKRN YNNPVVLCGF AGSTPTGVLA ASYIVETLGM DATA SEQUENCE HQVAHLISQH IPPVAVFVGG KLRHPFRIYA NNSNTVLVAM CEVPISSAHI DATA SEQUENCE YEISNTLMNW IDQVGASEIV IMEGSPANGI PEERPVFAVA EKPKLDKFKK DATA SEQUENCE AGIQPADSAI IAGMGGGILN ECLVRKITGL SFITPTSVDI PDPGAVLSII DATA SEQUENCE EAINKAYNLK IKTDLLEEQV KALDEQIKKI EEQYKELQEK QKE 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.301 176.300 0.001 0.000 1.140 4 M CA 0.000 55.301 55.300 0.001 0.000 0.988 4 M CB 0.000 32.601 32.600 0.001 0.000 1.302 5 I N 4.972 125.543 120.570 0.001 0.000 2.417 5 I HA 0.463 4.633 4.170 -0.000 0.000 0.283 5 I C -0.042 176.075 176.117 0.001 0.000 1.121 5 I CA -0.789 60.511 61.300 0.001 0.000 1.211 5 I CB 0.382 38.382 38.000 0.000 0.000 1.492 5 I HN 0.422 nan 8.210 nan 0.000 0.522 6 M N 2.596 122.196 119.600 0.001 0.000 2.371 6 M HA 0.648 5.128 4.480 -0.000 0.000 0.301 6 M C -0.199 176.101 176.300 0.001 0.000 1.173 6 M CA -0.902 54.399 55.300 0.001 0.000 1.020 6 M CB 1.102 33.703 32.600 0.002 0.000 1.490 6 M HN -0.098 nan 8.290 nan 0.000 0.485 7 V N 1.758 121.672 119.914 0.001 0.000 2.370 7 V HA 0.304 4.424 4.120 -0.000 0.000 0.279 7 V C -0.396 175.699 176.094 0.001 0.000 1.029 7 V CA -0.555 61.745 62.300 0.000 0.000 0.870 7 V CB 1.125 32.948 31.823 0.000 0.000 0.984 7 V HN 0.858 nan 8.190 nan 0.000 0.451 8 N N 5.277 123.978 118.700 0.000 0.000 2.417 8 N HA 0.311 5.051 4.740 -0.000 0.000 0.274 8 N C -0.687 174.824 175.510 0.000 0.000 0.987 8 N CA -0.599 52.452 53.050 0.001 0.000 0.912 8 N CB 1.458 39.945 38.487 0.001 0.000 1.177 8 N HN 0.513 nan 8.380 nan 0.000 0.490 9 K N 2.481 122.882 120.400 0.001 0.000 2.118 9 K HA 0.201 4.521 4.320 -0.000 0.000 0.264 9 K C 0.955 177.555 176.600 0.000 0.000 1.000 9 K CA -0.575 55.713 56.287 0.001 0.000 0.929 9 K CB 1.457 33.959 32.500 0.002 0.000 1.021 9 K HN 0.466 nan 8.250 nan 0.000 0.463 10 K N 0.666 121.065 120.400 -0.001 0.000 2.296 10 K HA -0.043 4.277 4.320 -0.000 0.000 0.200 10 K C 1.570 178.168 176.600 -0.003 0.000 1.048 10 K CA 0.674 56.959 56.287 -0.003 0.000 0.966 10 K CB 0.111 32.608 32.500 -0.005 0.000 0.754 10 K HN 0.600 nan 8.250 nan 0.000 0.466 11 A N 1.367 124.187 122.820 -0.001 0.000 2.132 11 A HA -0.018 4.302 4.320 -0.000 0.000 0.213 11 A C 1.496 179.084 177.584 0.005 0.000 1.154 11 A CA 0.757 52.794 52.037 0.000 0.000 0.753 11 A CB 0.044 19.045 19.000 0.002 0.000 0.826 11 A HN 0.244 nan 8.150 nan 0.000 0.469 12 S N -0.660 115.044 115.700 0.007 0.000 2.741 12 S HA 0.216 4.686 4.470 -0.000 0.000 0.247 12 S C 0.619 175.225 174.600 0.011 0.000 1.050 12 S CA -0.231 57.977 58.200 0.013 0.000 1.025 12 S CB 0.041 63.249 63.200 0.015 0.000 0.897 12 S HN 0.543 nan 8.310 nan 0.000 0.508 13 E N 2.477 122.679 120.200 0.005 0.000 2.051 13 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 13 E C 2.023 178.624 176.600 0.003 0.000 0.991 13 E CA 1.535 57.935 56.400 0.001 0.000 0.799 13 E CB -0.331 29.367 29.700 -0.004 0.000 0.748 13 E HN 0.750 nan 8.360 nan 0.000 0.449 14 S N 0.579 116.281 115.700 0.003 0.000 2.465 14 S HA -0.197 4.273 4.470 -0.000 0.000 0.241 14 S C 1.910 176.518 174.600 0.014 0.000 1.000 14 S CA 1.110 59.313 58.200 0.005 0.000 0.964 14 S CB 0.047 63.251 63.200 0.007 0.000 0.763 14 S HN 0.147 nan 8.310 nan 0.000 0.512 15 Q N 0.067 119.880 119.800 0.021 0.000 2.442 15 Q HA 0.188 4.528 4.340 -0.000 0.000 0.228 15 Q C 2.122 178.133 176.000 0.019 0.000 0.902 15 Q CA 0.675 56.495 55.803 0.029 0.000 0.933 15 Q CB 0.132 28.896 28.738 0.042 0.000 1.071 15 Q HN 0.514 nan 8.270 nan 0.000 0.562 16 V N 0.994 120.916 119.914 0.013 0.000 2.469 16 V HA -0.221 3.899 4.120 -0.000 0.000 0.251 16 V C 1.891 177.989 176.094 0.006 0.000 1.064 16 V CA 1.459 63.764 62.300 0.009 0.000 1.066 16 V CB -0.277 31.549 31.823 0.006 0.000 0.667 16 V HN 0.266 nan 8.190 nan 0.000 0.461 17 M N -0.919 118.683 119.600 0.004 0.000 2.333 17 M HA 0.239 4.719 4.480 -0.000 0.000 0.257 17 M C 0.579 176.876 176.300 -0.004 0.000 1.078 17 M CA 0.028 55.327 55.300 -0.001 0.000 1.005 17 M CB 0.039 32.637 32.600 -0.003 0.000 1.444 17 M HN 0.242 nan 8.290 nan 0.000 0.496 18 E N -0.193 120.005 120.200 -0.004 0.000 2.539 18 E HA -0.258 4.092 4.350 -0.000 0.000 0.253 18 E C 0.412 176.998 176.600 -0.024 0.000 1.145 18 E CA 0.743 57.134 56.400 -0.014 0.000 0.738 18 E CB -2.473 27.218 29.700 -0.015 0.000 1.308 18 E HN 0.635 nan 8.360 nan 0.000 0.409 19 L N -0.621 120.591 121.223 -0.017 0.000 2.848 19 L HA 0.213 4.553 4.340 -0.000 0.000 0.240 19 L C 1.618 178.478 176.870 -0.018 0.000 1.232 19 L CA 0.116 54.946 54.840 -0.017 0.000 1.031 19 L CB 0.231 42.282 42.059 -0.012 0.000 1.338 19 L HN -0.070 nan 8.230 nan 0.000 0.509 20 E N 0.840 121.023 120.200 -0.028 0.000 2.158 20 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 20 E C 2.266 178.895 176.600 0.048 0.000 0.982 20 E CA 1.700 58.092 56.400 -0.013 0.000 0.823 20 E CB 0.162 29.807 29.700 -0.092 0.000 0.766 20 E HN 0.461 nan 8.360 nan 0.000 0.468 21 K N 1.194 121.590 120.400 -0.006 0.000 2.173 21 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 21 K C 2.127 178.763 176.600 0.060 0.000 1.046 21 K CA 1.816 58.120 56.287 0.028 0.000 0.929 21 K CB -0.905 31.584 32.500 -0.019 0.000 0.720 21 K HN 0.242 nan 8.250 nan 0.000 0.453 22 R N 1.436 121.945 120.500 0.015 0.000 2.091 22 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 22 R C 1.001 177.277 176.300 -0.040 0.000 1.136 22 R CA 1.902 57.996 56.100 -0.010 0.000 0.959 22 R CB -0.212 30.076 30.300 -0.020 0.000 0.856 22 R HN 0.721 nan 8.270 nan 0.000 0.437 23 N N -0.716 117.924 118.700 -0.099 0.000 2.455 23 N HA -0.006 4.734 4.740 -0.000 0.000 0.258 23 N C -1.479 173.720 175.510 -0.518 0.000 1.158 23 N CA 0.020 52.923 53.050 -0.245 0.000 0.893 23 N CB 0.096 38.426 38.487 -0.262 0.000 1.173 23 N HN 0.133 nan 8.380 nan 0.000 0.503 24 Y N -0.419 119.866 120.300 -0.025 0.000 2.396 24 Y HA 0.355 4.905 4.550 0.000 0.000 0.332 24 Y C -0.498 175.392 175.900 -0.017 0.000 1.034 24 Y CA -1.219 56.868 58.100 -0.021 0.000 1.057 24 Y CB 1.494 39.917 38.460 -0.060 0.000 1.220 24 Y HN 0.052 nan 8.280 nan 0.000 0.440 25 N N 3.677 122.467 118.700 0.150 0.000 3.188 25 N HA 0.048 4.788 4.740 -0.000 0.000 0.279 25 N C -0.476 175.089 175.510 0.092 0.000 1.213 25 N CA -0.080 53.025 53.050 0.091 0.000 1.138 25 N CB -0.070 38.455 38.487 0.065 0.000 1.417 25 N HN 0.743 nan 8.380 nan 0.000 0.526 26 N N 0.273 119.022 118.700 0.082 0.000 2.738 26 N HA -0.115 4.625 4.740 -0.000 0.000 0.249 26 N C -2.663 172.865 175.510 0.029 0.000 1.047 26 N CA 0.220 53.295 53.050 0.042 0.000 0.707 26 N CB -0.297 38.212 38.487 0.038 0.000 0.937 26 N HN 0.399 nan 8.380 nan 0.000 0.545 27 P HA 0.137 nan 4.420 nan 0.000 0.274 27 P C -0.252 177.035 177.300 -0.023 0.000 1.231 27 P CA -0.248 62.860 63.100 0.013 0.000 0.790 27 P CB 1.243 32.945 31.700 0.003 0.000 0.951 28 V N 3.204 123.096 119.914 -0.037 0.000 2.407 28 V HA 0.251 4.371 4.120 -0.000 0.000 0.278 28 V C -0.567 175.471 176.094 -0.093 0.000 1.037 28 V CA -0.516 61.717 62.300 -0.113 0.000 0.900 28 V CB 1.098 32.780 31.823 -0.234 0.000 0.983 28 V HN 0.205 nan 8.190 nan 0.000 0.459 29 V N 8.163 128.025 119.914 -0.086 0.000 2.370 29 V HA 0.461 4.581 4.120 -0.000 0.000 0.283 29 V C 0.013 176.080 176.094 -0.044 0.000 1.023 29 V CA -0.461 61.819 62.300 -0.033 0.000 0.857 29 V CB 1.225 33.060 31.823 0.020 0.000 0.985 29 V HN 0.784 nan 8.190 nan 0.000 0.443 30 L N 4.641 125.843 121.223 -0.036 0.000 2.317 30 L HA 0.651 4.991 4.340 -0.000 0.000 0.281 30 L C -0.498 176.339 176.870 -0.055 0.000 1.024 30 L CA -0.228 54.590 54.840 -0.036 0.000 0.810 30 L CB 1.627 43.669 42.059 -0.029 0.000 1.240 30 L HN 0.580 nan 8.230 nan 0.000 0.427 31 C N 1.707 120.967 119.300 -0.067 0.000 2.561 31 C HA 0.901 5.361 4.460 -0.000 0.000 0.319 31 C C 0.515 175.291 174.990 -0.358 0.000 1.198 31 C CA -0.780 58.100 59.018 -0.229 0.000 1.665 31 C CB 1.320 29.031 27.740 -0.048 0.000 2.258 31 C HN 0.952 nan 8.230 nan 0.000 0.493 32 G N 1.647 110.014 108.800 -0.722 0.000 2.739 32 G HA2 0.735 4.695 3.960 -0.000 0.000 0.291 32 G HA3 0.735 4.695 3.960 -0.000 0.000 0.291 32 G C -1.285 173.050 174.900 -0.942 0.000 1.478 32 G CA -0.133 44.619 45.100 -0.580 0.000 1.062 32 G HN 0.475 nan 8.290 nan 0.000 0.532 33 F N 0.950 120.845 119.950 -0.092 0.000 2.594 33 F HA 0.696 5.223 4.527 -0.000 0.000 0.335 33 F C 0.719 176.471 175.800 -0.081 0.000 1.058 33 F CA -1.150 56.779 58.000 -0.118 0.000 0.981 33 F CB 2.338 41.283 39.000 -0.093 0.000 1.289 33 F HN 0.527 nan 8.300 nan 0.000 0.490 34 A N 1.027 123.918 122.820 0.118 0.000 3.078 34 A HA 0.574 4.894 4.320 -0.000 0.000 0.279 34 A C 0.543 178.163 177.584 0.060 0.000 1.594 34 A CA 0.145 52.204 52.037 0.037 0.000 1.301 34 A CB -1.308 17.678 19.000 -0.022 0.000 1.162 34 A HN 0.876 nan 8.150 nan 0.000 0.585 35 G N 0.457 109.303 108.800 0.077 0.000 2.783 35 G HA2 0.324 4.284 3.960 -0.000 0.000 0.182 35 G HA3 0.324 4.284 3.960 -0.000 0.000 0.182 35 G C 1.346 176.275 174.900 0.048 0.000 1.516 35 G CA 0.575 45.715 45.100 0.066 0.000 1.079 35 G HN 0.623 nan 8.290 nan 0.000 0.573 36 S N -0.230 115.496 115.700 0.043 0.000 2.343 36 S HA -0.044 4.426 4.470 -0.000 0.000 0.212 36 S C 1.778 176.398 174.600 0.033 0.000 1.033 36 S CA 1.467 59.688 58.200 0.036 0.000 1.004 36 S CB -1.341 61.877 63.200 0.030 0.000 0.977 36 S HN 1.060 nan 8.310 nan 0.000 0.427 37 T N 1.375 115.948 114.554 0.032 0.000 2.795 37 T HA 0.226 4.576 4.350 -0.000 0.000 0.314 37 T C -1.927 172.786 174.700 0.023 0.000 1.069 37 T CA -1.071 61.044 62.100 0.026 0.000 1.071 37 T CB 0.417 69.302 68.868 0.028 0.000 0.988 37 T HN 0.185 nan 8.240 nan 0.000 0.543 38 P HA 0.100 nan 4.420 nan 0.000 0.255 38 P C 1.377 178.674 177.300 -0.005 0.000 1.248 38 P CA 0.288 63.389 63.100 0.003 0.000 0.807 38 P CB -0.174 31.525 31.700 -0.002 0.000 1.150 39 T N -2.377 112.178 114.554 0.002 0.000 2.904 39 T HA -0.036 4.314 4.350 -0.000 0.000 0.267 39 T C 2.040 176.734 174.700 -0.010 0.000 1.059 39 T CA 1.595 63.691 62.100 -0.007 0.000 1.137 39 T CB -1.266 67.600 68.868 -0.003 0.000 0.879 39 T HN 0.053 nan 8.240 nan 0.000 0.467 40 G N 1.684 110.483 108.800 -0.002 0.000 2.459 40 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 40 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 40 G C 1.791 176.643 174.900 -0.080 0.000 1.183 40 G CA 1.753 46.837 45.100 -0.027 0.000 0.776 40 G HN 0.775 nan 8.290 nan 0.000 0.552 41 V N -0.711 119.152 119.914 -0.084 0.000 2.515 41 V HA 0.008 4.128 4.120 -0.000 0.000 0.250 41 V C 2.747 178.800 176.094 -0.068 0.000 1.058 41 V CA 1.385 63.621 62.300 -0.106 0.000 1.064 41 V CB -0.636 31.131 31.823 -0.093 0.000 0.675 41 V HN 0.314 nan 8.190 nan 0.000 0.461 42 L N 0.655 121.853 121.223 -0.042 0.000 2.046 42 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 42 L C 3.047 179.914 176.870 -0.004 0.000 1.077 42 L CA 1.644 56.470 54.840 -0.023 0.000 0.747 42 L CB -0.890 41.152 42.059 -0.028 0.000 0.896 42 L HN 0.425 nan 8.230 nan 0.000 0.432 43 A N 0.165 122.975 122.820 -0.017 0.000 1.858 43 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 43 A C 2.568 180.166 177.584 0.024 0.000 1.190 43 A CA 1.782 53.827 52.037 0.013 0.000 0.617 43 A CB -0.839 18.159 19.000 -0.003 0.000 0.827 43 A HN 0.388 nan 8.150 nan 0.000 0.443 44 A N -0.304 122.487 122.820 -0.048 0.000 1.869 44 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 44 A C 2.483 180.003 177.584 -0.106 0.000 1.203 44 A CA 2.592 54.570 52.037 -0.098 0.000 0.638 44 A CB -1.230 17.674 19.000 -0.161 0.000 0.831 44 A HN 0.499 nan 8.150 nan 0.000 0.450 45 S N -1.853 113.795 115.700 -0.088 0.000 2.359 45 S HA -0.207 4.263 4.470 -0.000 0.000 0.224 45 S C 1.801 176.353 174.600 -0.079 0.000 1.035 45 S CA 1.569 59.706 58.200 -0.105 0.000 1.018 45 S CB -0.693 62.471 63.200 -0.059 0.000 0.876 45 S HN 0.648 nan 8.310 nan 0.000 0.448 46 Y N 2.307 122.540 120.300 -0.113 0.000 2.069 46 Y HA -0.289 4.261 4.550 0.000 0.000 0.278 46 Y C 2.212 178.049 175.900 -0.106 0.000 1.175 46 Y CA 1.992 60.035 58.100 -0.095 0.000 1.134 46 Y CB -0.427 37.989 38.460 -0.073 0.000 0.965 46 Y HN 0.331 nan 8.280 nan 0.000 0.498 47 I N -1.081 119.452 120.570 -0.061 0.000 2.353 47 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 47 I C 1.946 177.918 176.117 -0.241 0.000 1.119 47 I CA 1.364 62.575 61.300 -0.149 0.000 1.417 47 I CB -1.083 36.917 38.000 -0.000 0.000 1.078 47 I HN 0.102 nan 8.210 nan 0.000 0.421 48 V N 1.450 121.201 119.914 -0.272 0.000 2.252 48 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 48 V C 2.817 178.708 176.094 -0.339 0.000 1.056 48 V CA 2.512 64.575 62.300 -0.396 0.000 1.022 48 V CB -1.018 30.403 31.823 -0.669 0.000 0.641 48 V HN 0.623 nan 8.190 nan 0.000 0.445 49 E N 0.057 120.064 120.200 -0.322 0.000 2.051 49 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 49 E C 2.407 178.834 176.600 -0.287 0.000 0.991 49 E CA 2.138 58.375 56.400 -0.271 0.000 0.799 49 E CB -0.295 29.257 29.700 -0.246 0.000 0.748 49 E HN 0.677 nan 8.360 nan 0.000 0.449 50 T N -0.819 113.482 114.554 -0.423 0.000 3.014 50 T HA 0.020 4.370 4.350 -0.000 0.000 0.263 50 T C 1.972 176.542 174.700 -0.217 0.000 1.078 50 T CA 0.401 62.266 62.100 -0.392 0.000 1.135 50 T CB -0.087 68.374 68.868 -0.677 0.000 0.895 50 T HN 0.126 nan 8.240 nan 0.000 0.480 51 L N 0.585 121.700 121.223 -0.180 0.000 2.591 51 L HA 0.343 4.683 4.340 -0.000 0.000 0.228 51 L C 1.711 178.539 176.870 -0.070 0.000 1.133 51 L CA 0.327 55.110 54.840 -0.096 0.000 0.880 51 L CB -0.479 41.540 42.059 -0.068 0.000 1.033 51 L HN 0.548 nan 8.230 nan 0.000 0.450 52 G N 1.075 109.817 108.800 -0.097 0.000 2.272 52 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.280 52 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.280 52 G C 0.181 175.081 174.900 -0.000 0.000 1.067 52 G CA 0.065 45.135 45.100 -0.050 0.000 0.902 52 G HN 0.234 nan 8.290 nan 0.000 0.500 53 M N 0.582 120.155 119.600 -0.045 0.000 2.163 53 M HA 0.466 4.946 4.480 -0.000 0.000 0.305 53 M C 0.990 177.359 176.300 0.115 0.000 1.166 53 M CA -0.355 54.940 55.300 -0.009 0.000 1.132 53 M CB 0.637 33.185 32.600 -0.086 0.000 1.413 53 M HN 0.544 nan 8.290 nan 0.000 0.478 54 H N -0.561 118.635 119.070 0.209 0.000 2.747 54 H HA 0.386 4.942 4.556 0.000 0.000 0.371 54 H C -1.537 173.943 175.328 0.253 0.000 1.161 54 H CA -1.049 55.129 56.048 0.218 0.000 1.167 54 H CB 1.174 31.000 29.762 0.105 0.000 1.732 54 H HN 0.634 nan 8.280 nan 0.000 0.544 55 Q N 0.964 120.882 119.800 0.195 0.000 2.352 55 Q HA 0.219 4.559 4.340 -0.000 0.000 0.260 55 Q C -0.413 175.548 176.000 -0.065 0.000 0.976 55 Q CA -0.176 55.478 55.803 -0.249 0.000 0.881 55 Q CB 1.423 29.966 28.738 -0.325 0.000 1.235 55 Q HN 0.568 nan 8.270 nan 0.000 0.419 56 V N 1.405 121.204 119.914 -0.191 0.000 3.332 56 V HA 0.420 4.540 4.120 -0.000 0.000 0.263 56 V C -0.735 175.333 176.094 -0.044 0.000 1.562 56 V CA 0.763 63.071 62.300 0.013 0.000 1.040 56 V CB 1.344 33.235 31.823 0.114 0.000 0.857 56 V HN 0.789 nan 8.190 nan 0.000 0.428 57 A N -1.078 121.574 122.820 -0.279 0.000 2.599 57 A HA 0.736 5.056 4.320 -0.000 0.000 0.294 57 A C -1.521 175.754 177.584 -0.515 0.000 1.055 57 A CA -0.508 51.336 52.037 -0.322 0.000 0.683 57 A CB 1.107 19.818 19.000 -0.482 0.000 1.278 57 A HN 0.278 nan 8.150 nan 0.000 0.412 58 H N 0.226 119.102 119.070 -0.323 0.000 2.621 58 H HA 0.556 5.112 4.556 -0.000 0.000 0.360 58 H C -1.205 173.879 175.328 -0.407 0.000 1.163 58 H CA -0.542 55.291 56.048 -0.358 0.000 1.194 58 H CB 2.164 31.647 29.762 -0.465 0.000 1.649 58 H HN 0.590 nan 8.280 nan 0.000 0.532 59 L N 3.730 124.763 121.223 -0.316 0.000 2.262 59 L HA 0.377 4.717 4.340 -0.000 0.000 0.288 59 L C -0.673 176.036 176.870 -0.267 0.000 1.035 59 L CA -0.408 54.140 54.840 -0.487 0.000 0.820 59 L CB 0.125 41.511 42.059 -1.121 0.000 1.204 59 L HN 0.422 nan 8.230 nan 0.000 0.424 60 I N 4.075 124.532 120.570 -0.189 0.000 2.396 60 I HA 0.440 4.610 4.170 -0.000 0.000 0.292 60 I C 0.003 176.073 176.117 -0.077 0.000 0.999 60 I CA -0.005 61.243 61.300 -0.088 0.000 1.310 60 I CB 1.762 39.704 38.000 -0.096 0.000 1.404 60 I HN 0.642 nan 8.210 nan 0.000 0.496 61 S N 4.234 119.911 115.700 -0.038 0.000 2.606 61 S HA 0.048 4.518 4.470 -0.000 0.000 0.290 61 S C 0.049 174.584 174.600 -0.109 0.000 1.103 61 S CA -0.652 57.507 58.200 -0.068 0.000 0.870 61 S CB 1.561 64.734 63.200 -0.046 0.000 1.077 61 S HN 0.762 nan 8.310 nan 0.000 0.448 62 Q N 1.607 121.269 119.800 -0.231 0.000 2.364 62 Q HA -0.097 4.243 4.340 -0.000 0.000 0.209 62 Q C 0.278 175.996 176.000 -0.469 0.000 0.977 62 Q CA 1.623 57.200 55.803 -0.377 0.000 0.885 62 Q CB -0.173 28.229 28.738 -0.560 0.000 0.941 62 Q HN 0.866 nan 8.270 nan 0.000 0.464 63 H N -0.827 118.157 119.070 -0.144 0.000 2.487 63 H HA 0.347 4.903 4.556 0.000 0.000 0.290 63 H C -0.640 174.653 175.328 -0.058 0.000 1.081 63 H CA -0.431 55.471 56.048 -0.243 0.000 1.116 63 H CB 0.573 30.021 29.762 -0.524 0.000 1.560 63 H HN 0.093 nan 8.280 nan 0.000 0.548 64 I N 2.073 122.688 120.570 0.074 0.000 2.378 64 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 64 I C -2.287 173.872 176.117 0.070 0.000 0.992 64 I CA -2.490 58.877 61.300 0.112 0.000 1.154 64 I CB 2.023 40.105 38.000 0.136 0.000 1.315 64 I HN -0.085 nan 8.210 nan 0.000 0.448 65 P HA 0.008 nan 4.420 nan 0.000 0.262 65 P C -2.231 175.089 177.300 0.033 0.000 1.182 65 P CA -0.667 62.494 63.100 0.101 0.000 0.761 65 P CB -0.097 31.698 31.700 0.158 0.000 0.795 66 P HA 0.073 nan 4.420 nan 0.000 0.226 66 P C -0.587 176.707 177.300 -0.010 0.000 1.758 66 P CA 0.234 63.328 63.100 -0.010 0.000 0.896 66 P CB 0.264 31.964 31.700 -0.000 0.000 1.784 67 V N 0.887 120.791 119.914 -0.017 0.000 2.581 67 V HA 0.637 4.757 4.120 -0.000 0.000 0.303 67 V C 0.246 176.317 176.094 -0.038 0.000 1.041 67 V CA -0.905 61.403 62.300 0.014 0.000 0.907 67 V CB 1.976 33.847 31.823 0.080 0.000 0.994 67 V HN 0.278 nan 8.190 nan 0.000 0.442 68 A N 4.068 126.883 122.820 -0.008 0.000 2.306 68 A HA 0.741 5.061 4.320 -0.000 0.000 0.314 68 A C -0.415 177.203 177.584 0.057 0.000 1.164 68 A CA -0.416 51.622 52.037 0.002 0.000 0.822 68 A CB 1.495 20.500 19.000 0.008 0.000 1.130 68 A HN 1.177 nan 8.150 nan 0.000 0.496 69 V N 2.590 122.551 119.914 0.078 0.000 2.465 69 V HA 0.694 4.814 4.120 -0.000 0.000 0.279 69 V C -0.580 175.653 176.094 0.231 0.000 1.045 69 V CA -0.151 62.222 62.300 0.121 0.000 0.938 69 V CB 0.985 32.852 31.823 0.072 0.000 0.986 69 V HN 0.948 nan 8.190 nan 0.000 0.467 70 F N 5.667 125.632 119.950 0.025 0.000 2.811 70 F HA 0.475 5.002 4.527 -0.000 0.000 0.342 70 F C -0.055 175.759 175.800 0.024 0.000 1.203 70 F CA -0.429 57.587 58.000 0.026 0.000 1.173 70 F CB 0.545 39.560 39.000 0.025 0.000 1.094 70 F HN 0.475 nan 8.300 nan 0.000 0.510 71 V N 1.288 121.174 119.914 -0.045 0.000 2.715 71 V HA 0.446 4.566 4.120 -0.000 0.000 0.299 71 V C 1.197 177.171 176.094 -0.199 0.000 1.054 71 V CA 1.159 63.393 62.300 -0.111 0.000 1.077 71 V CB 0.842 32.644 31.823 -0.035 0.000 0.972 71 V HN 0.746 nan 8.190 nan 0.000 0.484 72 G N 4.357 113.026 108.800 -0.218 0.000 2.283 72 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.280 72 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.280 72 G C 1.178 175.864 174.900 -0.358 0.000 1.029 72 G CA 0.643 45.610 45.100 -0.221 0.000 0.840 72 G HN 2.515 nan 8.290 nan 0.000 0.505 73 G N -1.106 107.245 108.800 -0.749 0.000 2.296 73 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.282 73 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.282 73 G C 0.283 174.876 174.900 -0.512 0.000 1.014 73 G CA 1.187 45.617 45.100 -1.116 0.000 0.812 73 G HN 1.271 nan 8.290 nan 0.000 0.508 74 K N -0.197 120.018 120.400 -0.309 0.000 2.389 74 K HA 0.541 4.861 4.320 -0.000 0.000 0.261 74 K C -0.148 176.581 176.600 0.214 0.000 1.014 74 K CA -1.131 55.166 56.287 0.016 0.000 0.920 74 K CB 2.076 34.579 32.500 0.006 0.000 1.149 74 K HN 0.089 nan 8.250 nan 0.000 0.444 75 L N 4.384 125.854 121.223 0.411 0.000 2.462 75 L HA 0.128 4.468 4.340 -0.000 0.000 0.272 75 L C -0.606 176.397 176.870 0.221 0.000 1.166 75 L CA 0.681 55.751 54.840 0.383 0.000 0.880 75 L CB -0.158 42.046 42.059 0.241 0.000 1.142 75 L HN 0.591 nan 8.230 nan 0.000 0.473 76 R N 2.881 123.501 120.500 0.200 0.000 2.710 76 R HA 0.430 4.770 4.340 -0.000 0.000 0.270 76 R C -0.908 175.510 176.300 0.198 0.000 1.021 76 R CA -0.832 55.386 56.100 0.197 0.000 0.889 76 R CB 0.280 30.699 30.300 0.198 0.000 1.243 76 R HN 0.531 nan 8.270 nan 0.000 0.464 77 H N 3.167 122.322 119.070 0.141 0.000 2.732 77 H HA 0.125 4.681 4.556 0.000 0.000 0.351 77 H C -1.368 174.051 175.328 0.151 0.000 1.090 77 H CA -1.576 54.551 56.048 0.131 0.000 1.431 77 H CB 1.433 31.277 29.762 0.137 0.000 1.447 77 H HN 0.415 nan 8.280 nan 0.000 0.582 78 P HA -0.134 nan 4.420 nan 0.000 0.220 78 P C 0.027 177.438 177.300 0.185 0.000 1.148 78 P CA 0.964 64.076 63.100 0.020 0.000 0.803 78 P CB 0.229 31.866 31.700 -0.105 0.000 0.782 79 F N 1.295 121.419 119.950 0.290 0.000 2.445 79 F HA 0.480 5.007 4.527 -0.000 0.000 0.348 79 F C 0.120 176.001 175.800 0.135 0.000 1.125 79 F CA -1.430 56.695 58.000 0.208 0.000 0.983 79 F CB 1.042 40.164 39.000 0.203 0.000 1.198 79 F HN -0.326 nan 8.300 nan 0.000 0.436 80 R N 5.828 126.505 120.500 0.295 0.000 2.744 80 R HA 0.723 5.063 4.340 -0.000 0.000 0.279 80 R C -1.410 174.808 176.300 -0.136 0.000 0.977 80 R CA -0.945 55.099 56.100 -0.093 0.000 0.906 80 R CB 2.814 33.002 30.300 -0.187 0.000 1.197 80 R HN 0.538 nan 8.270 nan 0.000 0.463 81 I N 2.442 122.773 120.570 -0.399 0.000 2.498 81 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 81 I C -1.069 174.804 176.117 -0.405 0.000 1.032 81 I CA -0.802 60.320 61.300 -0.297 0.000 1.073 81 I CB 1.469 39.212 38.000 -0.430 0.000 1.251 81 I HN 0.465 nan 8.210 nan 0.000 0.426 82 Y N 3.598 123.822 120.300 -0.127 0.000 2.562 82 Y HA 0.793 5.343 4.550 -0.000 0.000 0.343 82 Y C 0.209 176.031 175.900 -0.130 0.000 1.025 82 Y CA -0.886 57.129 58.100 -0.141 0.000 1.082 82 Y CB 2.130 40.508 38.460 -0.138 0.000 1.264 82 Y HN 0.576 nan 8.280 nan 0.000 0.478 83 A N 1.560 124.321 122.820 -0.098 0.000 2.401 83 A HA 0.524 4.844 4.320 -0.000 0.000 0.310 83 A C -0.745 176.687 177.584 -0.254 0.000 1.075 83 A CA -0.948 51.009 52.037 -0.133 0.000 0.746 83 A CB 0.718 19.663 19.000 -0.092 0.000 1.277 83 A HN 0.942 nan 8.150 nan 0.000 0.425 84 N N 0.472 119.147 118.700 -0.043 0.000 2.322 84 N HA 0.088 4.828 4.740 -0.000 0.000 0.270 84 N C 0.604 176.196 175.510 0.137 0.000 1.286 84 N CA -0.070 52.996 53.050 0.026 0.000 0.948 84 N CB 0.397 38.906 38.487 0.037 0.000 1.164 84 N HN 0.656 nan 8.380 nan 0.000 0.551 85 N N -1.212 117.579 118.700 0.152 0.000 2.216 85 N HA -0.066 4.674 4.740 -0.000 0.000 0.183 85 N C 0.771 176.357 175.510 0.127 0.000 1.017 85 N CA 0.896 54.052 53.050 0.177 0.000 0.861 85 N CB 0.120 38.671 38.487 0.106 0.000 0.986 85 N HN 0.537 nan 8.380 nan 0.000 0.428 86 S N 0.359 116.116 115.700 0.095 0.000 2.603 86 S HA 0.076 4.546 4.470 -0.000 0.000 0.220 86 S C 0.104 174.759 174.600 0.092 0.000 0.967 86 S CA -0.109 58.135 58.200 0.074 0.000 0.920 86 S CB -0.196 63.040 63.200 0.061 0.000 0.773 86 S HN 0.339 nan 8.310 nan 0.000 0.529 87 N N 1.405 120.186 118.700 0.135 0.000 2.727 87 N HA -0.142 4.598 4.740 -0.000 0.000 0.249 87 N C 0.255 175.891 175.510 0.208 0.000 1.048 87 N CA 1.198 54.375 53.050 0.212 0.000 0.714 87 N CB -1.492 37.081 38.487 0.143 0.000 0.959 87 N HN 0.738 nan 8.380 nan 0.000 0.544 88 T N -4.372 110.261 114.554 0.131 0.000 3.010 88 T HA 0.322 4.672 4.350 -0.000 0.000 0.257 88 T C 0.498 175.237 174.700 0.066 0.000 1.020 88 T CA 0.041 62.197 62.100 0.094 0.000 0.938 88 T CB 0.991 69.903 68.868 0.073 0.000 1.049 88 T HN 0.011 nan 8.240 nan 0.000 0.522 89 V N 2.098 122.051 119.914 0.065 0.000 2.668 89 V HA 0.509 4.629 4.120 -0.000 0.000 0.304 89 V C -0.803 175.316 176.094 0.041 0.000 1.071 89 V CA -1.033 61.285 62.300 0.031 0.000 0.894 89 V CB 2.156 33.990 31.823 0.018 0.000 1.008 89 V HN 0.346 nan 8.190 nan 0.000 0.425 90 L N 4.286 125.528 121.223 0.031 0.000 2.334 90 L HA 0.800 5.140 4.340 -0.000 0.000 0.272 90 L C -0.784 176.105 176.870 0.032 0.000 1.020 90 L CA -1.044 53.828 54.840 0.054 0.000 0.812 90 L CB 2.221 44.329 42.059 0.083 0.000 1.264 90 L HN 0.340 nan 8.230 nan 0.000 0.439 91 V N 1.081 121.026 119.914 0.052 0.000 2.588 91 V HA 0.672 4.792 4.120 -0.000 0.000 0.304 91 V C -0.230 175.890 176.094 0.044 0.000 1.042 91 V CA -0.560 61.754 62.300 0.023 0.000 0.877 91 V CB 1.778 33.592 31.823 -0.016 0.000 0.996 91 V HN 0.844 nan 8.190 nan 0.000 0.425 92 A N 7.073 129.875 122.820 -0.030 0.000 2.287 92 A HA 0.967 5.287 4.320 -0.000 0.000 0.317 92 A C -0.470 176.955 177.584 -0.266 0.000 1.220 92 A CA -0.556 51.455 52.037 -0.045 0.000 0.835 92 A CB 1.033 20.065 19.000 0.053 0.000 1.180 92 A HN 1.037 nan 8.150 nan 0.000 0.500 93 M N 1.504 120.931 119.600 -0.288 0.000 2.446 93 M HA 0.716 5.196 4.480 -0.000 0.000 0.294 93 M C -1.354 174.565 176.300 -0.635 0.000 1.158 93 M CA -0.503 54.502 55.300 -0.491 0.000 0.899 93 M CB 1.896 34.346 32.600 -0.250 0.000 1.687 93 M HN 0.508 nan 8.290 nan 0.000 0.455 94 C N 2.629 121.510 119.300 -0.697 0.000 2.397 94 C HA 0.438 4.898 4.460 -0.000 0.000 0.325 94 C C 0.777 175.631 174.990 -0.228 0.000 1.201 94 C CA -0.148 58.553 59.018 -0.527 0.000 1.377 94 C CB 1.422 28.774 27.740 -0.647 0.000 2.038 94 C HN 1.115 nan 8.230 nan 0.000 0.457 95 E N 2.707 122.822 120.200 -0.141 0.000 2.489 95 E HA 0.092 4.442 4.350 -0.000 0.000 0.193 95 E C 0.366 176.896 176.600 -0.118 0.000 1.057 95 E CA 0.384 56.723 56.400 -0.101 0.000 0.866 95 E CB 0.472 30.137 29.700 -0.059 0.000 0.916 95 E HN 0.670 nan 8.360 nan 0.000 0.500 96 V N -1.593 118.232 119.914 -0.148 0.000 2.925 96 V HA 0.522 4.642 4.120 -0.000 0.000 0.311 96 V C -2.963 173.003 176.094 -0.214 0.000 1.104 96 V CA -2.859 59.272 62.300 -0.283 0.000 0.954 96 V CB 2.239 33.812 31.823 -0.415 0.000 1.022 96 V HN -0.194 nan 8.190 nan 0.000 0.427 97 P HA 0.506 nan 4.420 nan 0.000 0.278 97 P C -0.650 176.655 177.300 0.008 0.000 1.238 97 P CA -0.183 62.882 63.100 -0.058 0.000 0.794 97 P CB 1.186 32.890 31.700 0.007 0.000 0.955 98 I N 1.457 122.063 120.570 0.059 0.000 2.325 98 I HA 0.097 4.267 4.170 -0.000 0.000 0.291 98 I C 1.286 177.464 176.117 0.101 0.000 1.019 98 I CA -0.359 61.005 61.300 0.107 0.000 1.302 98 I CB 0.909 38.968 38.000 0.098 0.000 1.401 98 I HN 0.341 nan 8.210 nan 0.000 0.485 99 S N 4.068 119.858 115.700 0.150 0.000 2.558 99 S HA -0.061 4.409 4.470 -0.000 0.000 0.291 99 S C 1.533 176.125 174.600 -0.014 0.000 1.306 99 S CA 0.218 58.464 58.200 0.077 0.000 1.056 99 S CB 0.713 63.969 63.200 0.093 0.000 0.836 99 S HN 0.803 nan 8.310 nan 0.000 0.504 100 S N 4.221 119.887 115.700 -0.056 0.000 2.428 100 S HA -0.030 4.440 4.470 -0.000 0.000 0.230 100 S C 2.050 176.561 174.600 -0.148 0.000 1.014 100 S CA 0.816 58.971 58.200 -0.074 0.000 0.957 100 S CB -0.930 62.240 63.200 -0.051 0.000 0.784 100 S HN 1.157 nan 8.310 nan 0.000 0.499 101 A N 1.118 123.767 122.820 -0.284 0.000 2.139 101 A HA -0.114 4.206 4.320 -0.000 0.000 0.221 101 A C 1.476 178.732 177.584 -0.546 0.000 1.159 101 A CA 1.663 53.425 52.037 -0.459 0.000 0.662 101 A CB -0.803 17.813 19.000 -0.641 0.000 0.796 101 A HN 0.891 nan 8.150 nan 0.000 0.463 102 H N -2.473 116.564 119.070 -0.056 0.000 2.785 102 H HA 0.377 4.933 4.556 0.000 0.000 0.268 102 H C 1.334 176.656 175.328 -0.009 0.000 1.153 102 H CA -0.411 55.596 56.048 -0.068 0.000 1.111 102 H CB 0.220 29.918 29.762 -0.107 0.000 1.633 102 H HN 0.354 nan 8.280 nan 0.000 0.576 103 I N 0.429 121.033 120.570 0.056 0.000 2.087 103 I HA -0.418 3.752 4.170 -0.000 0.000 0.240 103 I C 2.194 178.334 176.117 0.039 0.000 1.054 103 I CA 1.868 63.179 61.300 0.018 0.000 1.311 103 I CB -0.265 37.729 38.000 -0.009 0.000 1.024 103 I HN 0.353 nan 8.210 nan 0.000 0.402 104 Y N 1.590 121.881 120.300 -0.014 0.000 2.081 104 Y HA -0.384 4.166 4.550 -0.000 0.000 0.280 104 Y C 2.633 178.542 175.900 0.014 0.000 1.163 104 Y CA 2.434 60.532 58.100 -0.004 0.000 1.135 104 Y CB -0.260 38.196 38.460 -0.007 0.000 0.970 104 Y HN 0.387 nan 8.280 nan 0.000 0.498 105 E N -0.426 119.874 120.200 0.167 0.000 2.046 105 E HA -0.184 4.166 4.350 -0.000 0.000 0.190 105 E C 1.962 178.564 176.600 0.002 0.000 0.982 105 E CA 1.633 58.088 56.400 0.091 0.000 0.800 105 E CB -0.593 29.203 29.700 0.161 0.000 0.756 105 E HN 0.343 nan 8.360 nan 0.000 0.449 106 I N 1.996 122.587 120.570 0.034 0.000 2.151 106 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 106 I C 2.387 178.480 176.117 -0.040 0.000 1.080 106 I CA 1.440 62.747 61.300 0.012 0.000 1.339 106 I CB -1.442 36.605 38.000 0.079 0.000 1.039 106 I HN 0.173 nan 8.210 nan 0.000 0.409 107 S N 0.802 116.446 115.700 -0.094 0.000 2.382 107 S HA -0.208 4.262 4.470 -0.000 0.000 0.228 107 S C 1.807 176.321 174.600 -0.143 0.000 1.027 107 S CA 1.746 59.873 58.200 -0.123 0.000 0.991 107 S CB -0.490 62.603 63.200 -0.178 0.000 0.823 107 S HN 0.504 nan 8.310 nan 0.000 0.469 108 N N 0.800 119.359 118.700 -0.236 0.000 2.171 108 N HA -0.062 4.678 4.740 -0.000 0.000 0.184 108 N C 1.649 177.106 175.510 -0.089 0.000 1.021 108 N CA 1.651 54.566 53.050 -0.225 0.000 0.854 108 N CB -0.325 37.947 38.487 -0.357 0.000 0.994 108 N HN 0.210 nan 8.380 nan 0.000 0.426 109 T N 0.862 115.377 114.554 -0.065 0.000 2.652 109 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 109 T C 1.746 176.442 174.700 -0.006 0.000 1.039 109 T CA 1.158 63.237 62.100 -0.034 0.000 1.153 109 T CB -0.520 68.308 68.868 -0.066 0.000 0.863 109 T HN 0.148 nan 8.240 nan 0.000 0.428 110 L N 0.879 122.088 121.223 -0.025 0.000 2.013 110 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 110 L C 2.215 179.153 176.870 0.115 0.000 1.073 110 L CA 1.845 56.709 54.840 0.040 0.000 0.753 110 L CB -0.589 41.533 42.059 0.106 0.000 0.890 110 L HN 0.201 nan 8.230 nan 0.000 0.432 111 M N -1.237 118.398 119.600 0.058 0.000 2.394 111 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 111 M C 1.971 178.306 176.300 0.058 0.000 1.073 111 M CA 1.160 56.493 55.300 0.055 0.000 1.111 111 M CB -1.480 31.122 32.600 0.004 0.000 1.401 111 M HN 0.425 nan 8.290 nan 0.000 0.448 112 N N -0.810 117.926 118.700 0.060 0.000 2.142 112 N HA -0.209 4.531 4.740 -0.000 0.000 0.186 112 N C 1.515 177.087 175.510 0.103 0.000 1.023 112 N CA 1.244 54.331 53.050 0.061 0.000 0.852 112 N CB -0.142 38.377 38.487 0.054 0.000 0.998 112 N HN 0.404 nan 8.380 nan 0.000 0.424 113 W N 1.507 122.778 121.300 -0.048 0.000 2.381 113 W HA 0.075 4.735 4.660 -0.000 0.000 0.301 113 W C 1.634 178.111 176.519 -0.070 0.000 1.205 113 W CA 0.843 58.156 57.345 -0.053 0.000 1.285 113 W CB -0.099 29.325 29.460 -0.060 0.000 1.133 113 W HN -0.033 nan 8.180 nan 0.000 0.521 114 I N 0.239 120.974 120.570 0.275 0.000 2.315 114 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 114 I C 2.235 178.304 176.117 -0.080 0.000 1.117 114 I CA 1.655 63.019 61.300 0.108 0.000 1.404 114 I CB -0.611 37.502 38.000 0.188 0.000 1.071 114 I HN -0.068 nan 8.210 nan 0.000 0.419 115 D N 0.563 120.939 120.400 -0.040 0.000 2.117 115 D HA -0.227 4.413 4.640 -0.000 0.000 0.197 115 D C 2.146 178.375 176.300 -0.118 0.000 0.987 115 D CA 1.472 55.436 54.000 -0.060 0.000 0.829 115 D CB 0.116 40.900 40.800 -0.028 0.000 0.961 115 D HN 0.189 nan 8.370 nan 0.000 0.460 116 Q N -0.534 119.164 119.800 -0.170 0.000 2.245 116 Q HA 0.057 4.397 4.340 -0.000 0.000 0.201 116 Q C 2.004 177.827 176.000 -0.295 0.000 0.955 116 Q CA 0.188 55.868 55.803 -0.203 0.000 0.870 116 Q CB 0.089 28.711 28.738 -0.194 0.000 0.945 116 Q HN 0.104 nan 8.270 nan 0.000 0.461 117 V N -0.810 118.805 119.914 -0.499 0.000 3.078 117 V HA -0.024 4.096 4.120 -0.000 0.000 0.265 117 V C 1.227 177.142 176.094 -0.298 0.000 1.122 117 V CA 1.360 63.312 62.300 -0.580 0.000 1.141 117 V CB -0.453 30.663 31.823 -1.178 0.000 0.735 117 V HN 0.606 nan 8.190 nan 0.000 0.498 118 G N -0.346 108.334 108.800 -0.200 0.000 2.131 118 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.223 118 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.223 118 G C 0.239 175.089 174.900 -0.083 0.000 0.990 118 G CA 0.093 45.133 45.100 -0.101 0.000 0.671 118 G HN 1.056 nan 8.290 nan 0.000 0.521 119 A N 0.316 123.069 122.820 -0.113 0.000 2.540 119 A HA 0.615 4.935 4.320 -0.000 0.000 0.239 119 A C 1.661 179.224 177.584 -0.035 0.000 1.061 119 A CA 1.304 53.297 52.037 -0.074 0.000 0.758 119 A CB 0.282 19.241 19.000 -0.068 0.000 0.991 119 A HN 1.579 nan 8.150 nan 0.000 0.502 120 S N 1.513 117.203 115.700 -0.018 0.000 2.387 120 S HA 0.107 4.577 4.470 -0.000 0.000 0.221 120 S C 0.368 174.975 174.600 0.011 0.000 1.041 120 S CA 0.619 58.823 58.200 0.007 0.000 0.959 120 S CB -0.056 63.162 63.200 0.030 0.000 0.843 120 S HN 0.773 nan 8.310 nan 0.000 0.488 121 E N 0.424 120.614 120.200 -0.016 0.000 2.308 121 E HA 0.524 4.874 4.350 -0.000 0.000 0.275 121 E C -1.554 174.999 176.600 -0.079 0.000 0.890 121 E CA -0.432 55.953 56.400 -0.024 0.000 0.754 121 E CB 2.254 31.946 29.700 -0.013 0.000 1.207 121 E HN 0.238 nan 8.360 nan 0.000 0.426 122 I N 1.750 122.297 120.570 -0.039 0.000 2.378 122 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 122 I C -0.504 175.591 176.117 -0.037 0.000 0.992 122 I CA -1.088 60.194 61.300 -0.031 0.000 1.154 122 I CB 1.804 39.814 38.000 0.017 0.000 1.315 122 I HN 0.138 nan 8.210 nan 0.000 0.448 123 V N 7.280 127.163 119.914 -0.051 0.000 2.448 123 V HA 0.460 4.580 4.120 -0.000 0.000 0.295 123 V C -0.119 175.983 176.094 0.013 0.000 1.025 123 V CA -0.532 61.744 62.300 -0.040 0.000 0.859 123 V CB 1.921 33.725 31.823 -0.032 0.000 0.988 123 V HN 0.461 nan 8.190 nan 0.000 0.431 124 I N 5.205 125.790 120.570 0.025 0.000 2.321 124 I HA 0.442 4.612 4.170 -0.000 0.000 0.291 124 I C 0.000 176.176 176.117 0.098 0.000 0.998 124 I CA -0.106 61.249 61.300 0.093 0.000 1.227 124 I CB 1.493 39.573 38.000 0.134 0.000 1.368 124 I HN 0.466 nan 8.210 nan 0.000 0.466 125 M N 7.203 126.860 119.600 0.096 0.000 2.157 125 M HA 0.408 4.888 4.480 -0.000 0.000 0.354 125 M C -0.368 175.991 176.300 0.099 0.000 1.170 125 M CA -0.044 55.320 55.300 0.105 0.000 1.060 125 M CB 0.909 33.542 32.600 0.056 0.000 1.615 125 M HN 0.586 nan 8.290 nan 0.000 0.460 126 E N 1.889 122.159 120.200 0.117 0.000 2.430 126 E HA 0.769 5.119 4.350 -0.000 0.000 0.279 126 E C -1.137 175.518 176.600 0.092 0.000 1.003 126 E CA -1.321 55.137 56.400 0.097 0.000 0.801 126 E CB 1.557 31.321 29.700 0.106 0.000 1.313 126 E HN 0.643 nan 8.360 nan 0.000 0.459 127 G N 0.063 108.906 108.800 0.071 0.000 2.454 127 G HA2 0.540 4.500 3.960 -0.000 0.000 0.329 127 G HA3 0.540 4.500 3.960 -0.000 0.000 0.329 127 G C -0.735 174.204 174.900 0.065 0.000 1.177 127 G CA -0.626 44.514 45.100 0.066 0.000 0.951 127 G HN 0.544 nan 8.290 nan 0.000 0.485 128 S N 0.923 116.663 115.700 0.067 0.000 2.503 128 S HA 0.746 5.216 4.470 -0.000 0.000 0.301 128 S C -3.072 171.551 174.600 0.039 0.000 1.087 128 S CA -1.552 56.677 58.200 0.048 0.000 1.042 128 S CB 2.550 65.774 63.200 0.041 0.000 1.043 128 S HN 0.305 nan 8.310 nan 0.000 0.489 129 P HA 0.588 nan 4.420 nan 0.000 0.280 129 P C -0.657 176.657 177.300 0.022 0.000 1.244 129 P CA -0.176 62.938 63.100 0.023 0.000 0.784 129 P CB 1.169 32.880 31.700 0.018 0.000 0.913 130 A N 3.341 126.175 122.820 0.023 0.000 2.681 130 A HA 0.791 5.111 4.320 -0.000 0.000 0.278 130 A C -1.331 176.263 177.584 0.016 0.000 1.272 130 A CA -0.635 51.415 52.037 0.022 0.000 0.750 130 A CB 1.012 20.030 19.000 0.030 0.000 1.351 130 A HN 0.660 nan 8.150 nan 0.000 0.514 131 N N -1.691 117.017 118.700 0.014 0.000 2.599 131 N HA 0.545 5.285 4.740 -0.000 0.000 0.283 131 N C -0.267 175.248 175.510 0.008 0.000 1.160 131 N CA -0.290 52.766 53.050 0.010 0.000 0.869 131 N CB 1.857 40.349 38.487 0.008 0.000 1.448 131 N HN 1.351 nan 8.380 nan 0.000 0.535 132 G N 1.033 109.837 108.800 0.006 0.000 2.601 132 G HA2 0.257 4.217 3.960 -0.000 0.000 0.080 132 G HA3 0.257 4.217 3.960 -0.000 0.000 0.080 132 G C -2.001 172.898 174.900 -0.001 0.000 1.046 132 G CA -0.440 44.662 45.100 0.004 0.000 1.143 132 G HN 0.348 nan 8.290 nan 0.000 0.507 133 I N 2.506 123.075 120.570 -0.002 0.000 2.478 133 I HA 0.497 4.667 4.170 -0.000 0.000 0.287 133 I C -2.234 173.882 176.117 -0.001 0.000 1.042 133 I CA -2.323 58.979 61.300 0.003 0.000 1.067 133 I CB 1.731 39.735 38.000 0.006 0.000 1.233 133 I HN 0.137 nan 8.210 nan 0.000 0.431 134 P HA -0.076 nan 4.420 nan 0.000 0.252 134 P C 0.959 178.254 177.300 -0.008 0.000 1.147 134 P CA 0.410 63.509 63.100 -0.001 0.000 0.779 134 P CB 0.373 32.076 31.700 0.005 0.000 0.733 135 E N 2.236 122.428 120.200 -0.013 0.000 2.324 135 E HA -0.252 4.098 4.350 -0.000 0.000 0.205 135 E C -0.044 176.539 176.600 -0.028 0.000 1.031 135 E CA 0.902 57.289 56.400 -0.022 0.000 0.836 135 E CB 0.158 29.844 29.700 -0.022 0.000 0.742 135 E HN 0.421 nan 8.360 nan 0.000 0.491 136 E N 1.143 121.328 120.200 -0.025 0.000 1.881 136 E HA -0.005 4.345 4.350 -0.000 0.000 0.264 136 E C -0.235 176.345 176.600 -0.034 0.000 1.243 136 E CA 0.332 56.713 56.400 -0.032 0.000 0.965 136 E CB 0.039 29.725 29.700 -0.023 0.000 1.055 136 E HN 0.174 nan 8.360 nan 0.000 0.412 137 R N 4.029 124.498 120.500 -0.052 0.000 2.265 137 R HA 0.362 4.702 4.340 -0.000 0.000 0.328 137 R C -2.276 173.958 176.300 -0.110 0.000 0.969 137 R CA -1.533 54.533 56.100 -0.056 0.000 0.832 137 R CB 0.838 31.109 30.300 -0.049 0.000 1.139 137 R HN 0.158 nan 8.270 nan 0.000 0.457 138 P HA 0.178 nan 4.420 nan 0.000 0.279 138 P C -1.002 176.034 177.300 -0.440 0.000 1.252 138 P CA -0.502 62.397 63.100 -0.335 0.000 0.811 138 P CB 1.489 32.915 31.700 -0.456 0.000 1.035 139 V N 2.023 121.631 119.914 -0.510 0.000 2.513 139 V HA 0.393 4.513 4.120 -0.000 0.000 0.299 139 V C -0.058 175.671 176.094 -0.608 0.000 1.035 139 V CA -0.320 61.725 62.300 -0.425 0.000 0.889 139 V CB 0.782 32.420 31.823 -0.308 0.000 0.988 139 V HN 0.390 nan 8.190 nan 0.000 0.440 140 F N 1.910 121.905 119.950 0.075 0.000 2.541 140 F HA 0.867 5.394 4.527 0.000 0.000 0.331 140 F C 0.436 176.365 175.800 0.215 0.000 1.057 140 F CA -0.743 57.329 58.000 0.120 0.000 0.975 140 F CB 1.774 40.827 39.000 0.089 0.000 1.246 140 F HN 0.551 nan 8.300 nan 0.000 0.484 141 A N 0.813 123.891 122.820 0.430 0.000 2.393 141 A HA 0.689 5.009 4.320 -0.000 0.000 0.306 141 A C -1.543 176.183 177.584 0.237 0.000 1.050 141 A CA -0.789 51.454 52.037 0.344 0.000 0.724 141 A CB 1.625 20.897 19.000 0.452 0.000 1.248 141 A HN 0.894 nan 8.150 nan 0.000 0.424 142 V N 1.381 121.379 119.914 0.140 0.000 2.347 142 V HA 0.892 5.012 4.120 -0.000 0.000 0.280 142 V C -0.057 176.080 176.094 0.071 0.000 1.021 142 V CA 0.553 62.910 62.300 0.095 0.000 0.847 142 V CB 0.399 32.260 31.823 0.063 0.000 0.990 142 V HN 2.058 nan 8.190 nan 0.000 0.444 143 A N 4.470 127.333 122.820 0.072 0.000 2.567 143 A HA 0.780 5.100 4.320 -0.000 0.000 0.289 143 A C -0.539 177.041 177.584 -0.007 0.000 1.177 143 A CA -0.945 51.108 52.037 0.025 0.000 0.694 143 A CB 1.192 20.197 19.000 0.010 0.000 1.292 143 A HN 0.831 nan 8.150 nan 0.000 0.425 144 E N 0.490 120.666 120.200 -0.039 0.000 2.349 144 E HA 0.194 4.544 4.350 -0.000 0.000 0.262 144 E C 0.321 176.881 176.600 -0.065 0.000 1.088 144 E CA -0.579 55.797 56.400 -0.040 0.000 0.899 144 E CB 0.949 30.626 29.700 -0.038 0.000 1.044 144 E HN 0.563 nan 8.360 nan 0.000 0.420 145 K N 1.438 121.813 120.400 -0.043 0.000 2.034 145 K HA -0.190 4.130 4.320 -0.000 0.000 0.214 145 K C -0.884 175.673 176.600 -0.072 0.000 1.051 145 K CA 1.869 58.131 56.287 -0.041 0.000 0.931 145 K CB -1.022 31.464 32.500 -0.024 0.000 0.715 145 K HN 0.335 nan 8.250 nan 0.000 0.446 146 P HA -0.180 nan 4.420 nan 0.000 0.215 146 P C 1.008 178.203 177.300 -0.175 0.000 1.153 146 P CA 1.314 64.357 63.100 -0.096 0.000 0.853 146 P CB 0.049 31.704 31.700 -0.075 0.000 0.788 147 K N -0.328 119.921 120.400 -0.252 0.000 2.002 147 K HA -0.070 4.250 4.320 -0.000 0.000 0.209 147 K C 2.187 178.408 176.600 -0.631 0.000 1.048 147 K CA 1.138 57.106 56.287 -0.531 0.000 0.930 147 K CB -1.220 30.954 32.500 -0.543 0.000 0.714 147 K HN 0.204 nan 8.250 nan 0.000 0.438 148 L N 1.244 122.279 121.223 -0.315 0.000 2.089 148 L HA -0.275 4.065 4.340 -0.000 0.000 0.213 148 L C 1.844 178.698 176.870 -0.026 0.000 1.079 148 L CA 1.434 56.221 54.840 -0.088 0.000 0.758 148 L CB -0.452 41.610 42.059 0.005 0.000 0.891 148 L HN 0.186 nan 8.230 nan 0.000 0.433 149 D N -0.491 119.867 120.400 -0.070 0.000 2.123 149 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 149 D C 2.197 178.490 176.300 -0.013 0.000 0.976 149 D CA 0.913 54.899 54.000 -0.024 0.000 0.831 149 D CB 0.030 40.810 40.800 -0.032 0.000 0.974 149 D HN 0.196 nan 8.370 nan 0.000 0.469 150 K N 0.069 120.426 120.400 -0.071 0.000 1.991 150 K HA -0.129 4.191 4.320 -0.000 0.000 0.212 150 K C 1.976 178.665 176.600 0.147 0.000 1.049 150 K CA 0.896 57.175 56.287 -0.013 0.000 0.932 150 K CB -0.384 32.063 32.500 -0.089 0.000 0.717 150 K HN 0.122 nan 8.250 nan 0.000 0.441 151 F N 1.770 121.735 119.950 0.025 0.000 2.287 151 F HA -0.165 4.362 4.527 -0.000 0.000 0.301 151 F C 2.242 178.059 175.800 0.029 0.000 1.069 151 F CA 0.993 59.020 58.000 0.045 0.000 1.372 151 F CB -0.680 38.383 39.000 0.106 0.000 1.056 151 F HN 0.057 nan 8.300 nan 0.000 0.523 152 K N 0.656 121.183 120.400 0.212 0.000 2.116 152 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 152 K C 1.869 178.514 176.600 0.075 0.000 1.052 152 K CA 0.841 57.202 56.287 0.122 0.000 0.952 152 K CB 0.044 32.598 32.500 0.089 0.000 0.729 152 K HN 0.048 nan 8.250 nan 0.000 0.446 153 K N -0.137 120.304 120.400 0.068 0.000 2.360 153 K HA -0.065 4.255 4.320 -0.000 0.000 0.201 153 K C 1.581 178.202 176.600 0.035 0.000 1.046 153 K CA 1.073 57.386 56.287 0.042 0.000 0.945 153 K CB 0.071 32.592 32.500 0.035 0.000 0.750 153 K HN 0.133 nan 8.250 nan 0.000 0.464 154 A N 0.199 123.052 122.820 0.055 0.000 2.251 154 A HA 0.263 4.583 4.320 -0.000 0.000 0.209 154 A C 1.541 179.109 177.584 -0.027 0.000 1.187 154 A CA 0.689 52.735 52.037 0.015 0.000 0.823 154 A CB -0.221 18.794 19.000 0.026 0.000 0.846 154 A HN 0.376 nan 8.150 nan 0.000 0.486 155 G N -0.773 108.020 108.800 -0.013 0.000 2.195 155 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.246 155 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.246 155 G C 0.172 175.028 174.900 -0.073 0.000 0.984 155 G CA 0.143 45.215 45.100 -0.046 0.000 0.633 155 G HN 0.480 nan 8.290 nan 0.000 0.525 156 I N 2.381 122.920 120.570 -0.051 0.000 2.396 156 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 156 I C 0.888 177.032 176.117 0.044 0.000 1.056 156 I CA -0.318 60.945 61.300 -0.062 0.000 1.365 156 I CB 0.803 38.772 38.000 -0.052 0.000 1.407 156 I HN 0.356 nan 8.210 nan 0.000 0.509 157 Q N 7.189 126.990 119.800 0.002 0.000 2.204 157 Q HA 0.558 4.898 4.340 -0.000 0.000 0.254 157 Q C -2.649 173.563 176.000 0.352 0.000 0.981 157 Q CA -2.309 53.590 55.803 0.161 0.000 0.897 157 Q CB 0.548 29.389 28.738 0.173 0.000 1.273 157 Q HN 0.307 nan 8.270 nan 0.000 0.464 158 P HA 0.080 nan 4.420 nan 0.000 0.276 158 P C -0.934 176.527 177.300 0.267 0.000 1.235 158 P CA 0.118 63.377 63.100 0.265 0.000 0.772 158 P CB 0.751 32.547 31.700 0.160 0.000 0.871 159 A N 3.086 126.031 122.820 0.209 0.000 2.507 159 A HA 0.049 4.369 4.320 -0.000 0.000 0.235 159 A C 0.430 177.951 177.584 -0.105 0.000 1.070 159 A CA 0.409 52.437 52.037 -0.015 0.000 0.768 159 A CB -0.193 18.824 19.000 0.029 0.000 1.011 159 A HN 0.452 nan 8.150 nan 0.000 0.502 160 D N 1.029 121.276 120.400 -0.255 0.000 2.485 160 D HA 0.461 5.101 4.640 -0.000 0.000 0.221 160 D C -0.847 175.387 176.300 -0.110 0.000 1.112 160 D CA 0.387 54.298 54.000 -0.147 0.000 0.911 160 D CB 0.200 40.910 40.800 -0.150 0.000 1.019 160 D HN 0.576 nan 8.370 nan 0.000 0.516 161 S N 0.387 116.051 115.700 -0.060 0.000 2.535 161 S HA 0.564 5.034 4.470 -0.000 0.000 0.272 161 S C 0.589 175.177 174.600 -0.021 0.000 1.149 161 S CA -0.712 57.463 58.200 -0.041 0.000 0.888 161 S CB 1.533 64.710 63.200 -0.039 0.000 1.110 161 S HN 0.151 nan 8.310 nan 0.000 0.463 162 A N 1.583 124.393 122.820 -0.017 0.000 1.968 162 A HA 0.429 4.749 4.320 -0.000 0.000 0.217 162 A C 0.839 178.420 177.584 -0.005 0.000 1.169 162 A CA 1.192 53.224 52.037 -0.009 0.000 0.638 162 A CB -0.776 18.218 19.000 -0.009 0.000 0.812 162 A HN 1.213 nan 8.150 nan 0.000 0.446 163 I N -3.995 116.572 120.570 -0.006 0.000 2.934 163 I HA 0.637 4.807 4.170 -0.000 0.000 0.306 163 I C -1.312 174.805 176.117 -0.001 0.000 1.110 163 I CA -1.177 60.122 61.300 -0.002 0.000 1.019 163 I CB 2.090 40.089 38.000 -0.002 0.000 1.227 163 I HN -0.165 nan 8.210 nan 0.000 0.434 164 I N 3.698 124.270 120.570 0.004 0.000 2.411 164 I HA 0.687 4.857 4.170 -0.000 0.000 0.284 164 I C 0.445 176.564 176.117 0.004 0.000 1.012 164 I CA -0.334 60.970 61.300 0.007 0.000 1.119 164 I CB 0.754 38.762 38.000 0.013 0.000 1.261 164 I HN 0.978 nan 8.210 nan 0.000 0.448 165 A N 4.321 127.142 122.820 0.002 0.000 3.158 165 A HA 0.967 5.287 4.320 -0.000 0.000 0.217 165 A C 0.848 178.425 177.584 -0.011 0.000 1.469 165 A CA 0.018 52.052 52.037 -0.004 0.000 0.885 165 A CB -0.164 18.833 19.000 -0.005 0.000 1.662 165 A HN 1.075 nan 8.150 nan 0.000 0.512 166 G N -1.479 107.309 108.800 -0.020 0.000 2.578 166 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.284 166 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.284 166 G C 0.808 175.659 174.900 -0.082 0.000 1.283 166 G CA 0.613 45.688 45.100 -0.041 0.000 0.944 166 G HN 0.685 nan 8.290 nan 0.000 0.558 167 M N 1.261 120.763 119.600 -0.163 0.000 2.394 167 M HA 0.005 4.485 4.480 -0.000 0.000 0.264 167 M C 2.817 178.993 176.300 -0.207 0.000 1.073 167 M CA 2.030 57.140 55.300 -0.317 0.000 1.111 167 M CB -1.540 30.568 32.600 -0.821 0.000 1.401 167 M HN 0.758 nan 8.290 nan 0.000 0.448 168 G N 0.125 108.873 108.800 -0.086 0.000 2.421 168 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.216 168 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.216 168 G C 1.542 176.437 174.900 -0.009 0.000 1.171 168 G CA 1.012 46.111 45.100 -0.002 0.000 0.775 168 G HN 0.524 nan 8.290 nan 0.000 0.543 169 G N 0.733 109.524 108.800 -0.015 0.000 2.418 169 G HA2 0.071 4.031 3.960 -0.000 0.000 0.217 169 G HA3 0.071 4.031 3.960 -0.000 0.000 0.217 169 G C 1.761 176.656 174.900 -0.008 0.000 1.158 169 G CA 1.382 46.480 45.100 -0.004 0.000 0.771 169 G HN 0.592 nan 8.290 nan 0.000 0.545 170 G N 1.084 109.865 108.800 -0.032 0.000 2.421 170 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 170 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 170 G C 1.780 176.646 174.900 -0.056 0.000 1.171 170 G CA 0.849 45.925 45.100 -0.041 0.000 0.775 170 G HN 0.430 nan 8.290 nan 0.000 0.543 171 I N 0.153 120.689 120.570 -0.056 0.000 2.226 171 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 171 I C 2.526 178.642 176.117 -0.001 0.000 1.100 171 I CA 0.323 61.610 61.300 -0.021 0.000 1.374 171 I CB -0.187 37.826 38.000 0.020 0.000 1.057 171 I HN 0.048 nan 8.210 nan 0.000 0.413 172 L N 0.654 121.880 121.223 0.005 0.000 2.079 172 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 172 L C 2.206 179.082 176.870 0.010 0.000 1.081 172 L CA 1.774 56.621 54.840 0.011 0.000 0.752 172 L CB -1.463 40.604 42.059 0.013 0.000 0.896 172 L HN 0.296 nan 8.230 nan 0.000 0.433 173 N N -0.665 118.040 118.700 0.009 0.000 2.106 173 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 173 N C 1.742 177.260 175.510 0.013 0.000 1.029 173 N CA 0.840 53.903 53.050 0.021 0.000 0.848 173 N CB -0.090 38.423 38.487 0.044 0.000 1.007 173 N HN 0.308 nan 8.380 nan 0.000 0.423 174 E N 0.507 120.700 120.200 -0.011 0.000 2.097 174 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 174 E C 2.162 178.761 176.600 -0.003 0.000 1.000 174 E CA 0.661 57.049 56.400 -0.021 0.000 0.804 174 E CB -0.473 29.195 29.700 -0.053 0.000 0.740 174 E HN 0.349 nan 8.360 nan 0.000 0.454 175 C N 0.615 119.917 119.300 0.003 0.000 2.436 175 C HA -0.118 4.342 4.460 -0.000 0.000 0.277 175 C C 2.669 177.665 174.990 0.009 0.000 1.241 175 C CA 0.202 59.225 59.018 0.008 0.000 1.721 175 C CB -0.956 26.791 27.740 0.012 0.000 2.043 175 C HN 0.356 nan 8.230 nan 0.000 0.472 176 L N 0.664 121.894 121.223 0.011 0.000 2.042 176 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 176 L C 2.506 179.383 176.870 0.013 0.000 1.076 176 L CA 1.779 56.626 54.840 0.012 0.000 0.749 176 L CB -1.540 40.527 42.059 0.013 0.000 0.893 176 L HN 0.205 nan 8.230 nan 0.000 0.432 177 V N -0.671 119.253 119.914 0.016 0.000 2.379 177 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 177 V C 2.439 178.541 176.094 0.013 0.000 1.044 177 V CA 1.203 63.514 62.300 0.018 0.000 1.036 177 V CB -0.495 31.344 31.823 0.027 0.000 0.664 177 V HN 0.391 nan 8.190 nan 0.000 0.453 178 R N 0.019 120.525 120.500 0.009 0.000 2.316 178 R HA 0.050 4.390 4.340 -0.000 0.000 0.202 178 R C 0.636 176.939 176.300 0.004 0.000 1.029 178 R CA 0.061 56.164 56.100 0.006 0.000 1.018 178 R CB -0.138 30.163 30.300 0.002 0.000 0.888 178 R HN 0.369 nan 8.270 nan 0.000 0.471 179 K N 0.724 121.128 120.400 0.006 0.000 3.077 179 K HA -0.197 4.123 4.320 -0.000 0.000 0.264 179 K C -0.628 175.975 176.600 0.006 0.000 1.008 179 K CA 0.768 57.059 56.287 0.006 0.000 0.740 179 K CB -1.450 31.052 32.500 0.004 0.000 1.273 179 K HN 0.318 nan 8.250 nan 0.000 0.477 180 I N 0.483 121.057 120.570 0.007 0.000 2.498 180 I HA 0.107 4.277 4.170 -0.000 0.000 0.301 180 I C 0.928 177.054 176.117 0.015 0.000 0.984 180 I CA -0.735 60.571 61.300 0.009 0.000 1.204 180 I CB 1.760 39.763 38.000 0.006 0.000 1.362 180 I HN -0.094 nan 8.210 nan 0.000 0.471 181 T N 3.958 118.526 114.554 0.024 0.000 2.779 181 T HA 0.359 4.709 4.350 -0.000 0.000 0.296 181 T C 0.247 174.968 174.700 0.035 0.000 0.938 181 T CA -0.352 61.768 62.100 0.033 0.000 1.119 181 T CB 0.576 69.481 68.868 0.061 0.000 0.891 181 T HN 0.830 nan 8.240 nan 0.000 0.526 182 G N 4.025 112.842 108.800 0.027 0.000 2.609 182 G HA2 0.643 4.603 3.960 -0.000 0.000 0.308 182 G HA3 0.643 4.603 3.960 -0.000 0.000 0.308 182 G C -0.884 174.028 174.900 0.019 0.000 1.369 182 G CA -0.756 44.357 45.100 0.022 0.000 0.958 182 G HN 0.639 nan 8.290 nan 0.000 0.499 183 L N -0.182 121.044 121.223 0.005 0.000 2.303 183 L HA 0.959 5.299 4.340 -0.000 0.000 0.256 183 L C -0.566 176.240 176.870 -0.107 0.000 1.034 183 L CA -1.275 53.543 54.840 -0.037 0.000 0.832 183 L CB 1.155 43.205 42.059 -0.014 0.000 1.403 183 L HN 0.543 nan 8.230 nan 0.000 0.419 184 S N -0.122 115.494 115.700 -0.141 0.000 2.526 184 S HA 0.825 5.295 4.470 -0.000 0.000 0.293 184 S C -1.490 172.988 174.600 -0.203 0.000 1.092 184 S CA -0.308 57.820 58.200 -0.121 0.000 0.980 184 S CB 1.085 64.291 63.200 0.010 0.000 1.048 184 S HN 0.378 nan 8.310 nan 0.000 0.483 185 F N 3.218 123.225 119.950 0.095 0.000 2.469 185 F HA 0.674 5.201 4.527 -0.000 0.000 0.332 185 F C -0.169 175.681 175.800 0.084 0.000 1.103 185 F CA -0.945 57.095 58.000 0.068 0.000 0.979 185 F CB 1.477 40.480 39.000 0.004 0.000 1.137 185 F HN 0.400 nan 8.300 nan 0.000 0.463 186 I N 1.400 122.162 120.570 0.319 0.000 2.608 186 I HA 0.540 4.710 4.170 -0.000 0.000 0.295 186 I C -0.173 176.102 176.117 0.263 0.000 1.049 186 I CA -0.378 61.072 61.300 0.250 0.000 1.063 186 I CB 2.319 40.454 38.000 0.225 0.000 1.248 186 I HN 0.467 nan 8.210 nan 0.000 0.424 187 T N 5.704 120.364 114.554 0.177 0.000 2.886 187 T HA 0.578 4.928 4.350 -0.000 0.000 0.292 187 T C -2.827 171.950 174.700 0.127 0.000 1.012 187 T CA -1.919 60.260 62.100 0.132 0.000 0.982 187 T CB 1.663 70.551 68.868 0.032 0.000 1.018 187 T HN 0.180 nan 8.240 nan 0.000 0.451 188 P HA 0.297 nan 4.420 nan 0.000 0.268 188 P C -0.866 176.466 177.300 0.053 0.000 1.204 188 P CA -0.023 63.140 63.100 0.104 0.000 0.768 188 P CB 0.575 32.346 31.700 0.117 0.000 0.842 189 T N 0.493 115.071 114.554 0.040 0.000 2.952 189 T HA 0.379 4.729 4.350 -0.000 0.000 0.305 189 T C -0.539 174.171 174.700 0.017 0.000 1.064 189 T CA -0.658 61.454 62.100 0.021 0.000 1.008 189 T CB 0.714 69.591 68.868 0.015 0.000 1.078 189 T HN 0.199 nan 8.240 nan 0.000 0.459 190 S N 2.885 118.590 115.700 0.009 0.000 2.533 190 S HA 0.188 4.658 4.470 -0.000 0.000 0.282 190 S C 1.745 176.349 174.600 0.008 0.000 1.304 190 S CA -0.105 58.099 58.200 0.007 0.000 1.063 190 S CB 0.042 63.243 63.200 0.002 0.000 0.881 190 S HN 0.888 nan 8.310 nan 0.000 0.493 191 V N 2.846 122.766 119.914 0.010 0.000 2.346 191 V HA 0.025 4.145 4.120 -0.000 0.000 0.244 191 V C 1.787 177.886 176.094 0.008 0.000 1.037 191 V CA 1.587 63.894 62.300 0.010 0.000 1.029 191 V CB -1.164 30.666 31.823 0.012 0.000 0.663 191 V HN 0.694 nan 8.190 nan 0.000 0.454 192 D N 1.326 121.730 120.400 0.006 0.000 2.085 192 D HA 0.077 4.717 4.640 -0.000 0.000 0.199 192 D C 1.092 177.393 176.300 0.003 0.000 0.981 192 D CA 1.550 55.553 54.000 0.005 0.000 0.834 192 D CB -0.238 40.564 40.800 0.004 0.000 0.992 192 D HN 0.596 nan 8.370 nan 0.000 0.457 193 I N -0.906 119.664 120.570 0.001 0.000 2.566 193 I HA 0.432 4.602 4.170 -0.000 0.000 0.303 193 I C -2.613 173.501 176.117 -0.005 0.000 0.983 193 I CA -2.410 58.889 61.300 -0.002 0.000 1.235 193 I CB 0.356 38.354 38.000 -0.003 0.000 1.386 193 I HN -0.247 nan 8.210 nan 0.000 0.494 194 P HA 0.178 nan 4.420 nan 0.000 0.268 194 P C -0.850 176.440 177.300 -0.017 0.000 1.205 194 P CA 0.291 63.384 63.100 -0.012 0.000 0.771 194 P CB 0.366 32.059 31.700 -0.013 0.000 0.858 195 D N 2.702 123.089 120.400 -0.022 0.000 2.552 195 D HA 0.220 4.860 4.640 -0.000 0.000 0.285 195 D C -1.893 174.381 176.300 -0.043 0.000 1.206 195 D CA -1.912 52.072 54.000 -0.027 0.000 0.826 195 D CB 0.314 41.103 40.800 -0.018 0.000 1.179 195 D HN 0.031 nan 8.370 nan 0.000 0.508 196 P HA -0.000 nan 4.420 nan 0.000 0.219 196 P C 1.497 178.739 177.300 -0.097 0.000 1.146 196 P CA 0.719 63.770 63.100 -0.082 0.000 0.808 196 P CB 0.333 31.986 31.700 -0.079 0.000 0.779 197 G N -0.044 108.711 108.800 -0.076 0.000 2.470 197 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.220 197 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.220 197 G C 1.569 176.421 174.900 -0.079 0.000 1.121 197 G CA 0.767 45.819 45.100 -0.079 0.000 0.766 197 G HN 0.332 nan 8.290 nan 0.000 0.553 198 A N 0.397 123.179 122.820 -0.063 0.000 1.845 198 A HA 0.047 4.367 4.320 -0.000 0.000 0.215 198 A C 2.593 180.132 177.584 -0.075 0.000 1.195 198 A CA 1.818 53.824 52.037 -0.051 0.000 0.616 198 A CB -0.799 18.184 19.000 -0.028 0.000 0.832 198 A HN 0.236 nan 8.150 nan 0.000 0.443 199 V N 0.000 119.857 119.914 -0.094 0.000 2.332 199 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 199 V C 2.539 178.529 176.094 -0.173 0.000 1.055 199 V CA 2.063 64.286 62.300 -0.129 0.000 1.038 199 V CB -0.936 30.789 31.823 -0.164 0.000 0.651 199 V HN 0.610 nan 8.190 nan 0.000 0.450 200 L N 0.394 121.506 121.223 -0.186 0.000 2.012 200 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 200 L C 2.494 179.272 176.870 -0.152 0.000 1.073 200 L CA 2.385 57.112 54.840 -0.187 0.000 0.748 200 L CB -0.846 41.117 42.059 -0.160 0.000 0.891 200 L HN 0.305 nan 8.230 nan 0.000 0.431 201 S N -0.428 115.191 115.700 -0.136 0.000 2.368 201 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 201 S C 1.917 176.405 174.600 -0.187 0.000 1.030 201 S CA 1.598 59.706 58.200 -0.152 0.000 0.999 201 S CB -0.472 62.647 63.200 -0.137 0.000 0.844 201 S HN 0.400 nan 8.310 nan 0.000 0.459 202 I N 1.652 122.134 120.570 -0.146 0.000 2.226 202 I HA -0.110 4.060 4.170 -0.000 0.000 0.245 202 I C 1.771 177.801 176.117 -0.144 0.000 1.100 202 I CA 0.876 62.094 61.300 -0.137 0.000 1.374 202 I CB -0.364 37.614 38.000 -0.037 0.000 1.057 202 I HN 0.206 nan 8.210 nan 0.000 0.413 203 I N 0.191 120.693 120.570 -0.113 0.000 2.361 203 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 203 I C 2.380 178.440 176.117 -0.095 0.000 1.133 203 I CA 1.374 62.632 61.300 -0.070 0.000 1.413 203 I CB -1.261 36.704 38.000 -0.059 0.000 1.073 203 I HN 0.381 nan 8.210 nan 0.000 0.424 204 E N 0.640 120.753 120.200 -0.145 0.000 2.112 204 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 204 E C 2.349 178.810 176.600 -0.233 0.000 0.979 204 E CA 1.016 57.324 56.400 -0.153 0.000 0.814 204 E CB -0.007 29.601 29.700 -0.154 0.000 0.762 204 E HN 0.426 nan 8.360 nan 0.000 0.460 205 A N 1.802 124.395 122.820 -0.378 0.000 1.859 205 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 205 A C 2.201 179.476 177.584 -0.516 0.000 1.198 205 A CA 1.462 53.068 52.037 -0.718 0.000 0.629 205 A CB -0.840 17.387 19.000 -1.288 0.000 0.830 205 A HN 0.158 nan 8.150 nan 0.000 0.446 206 I N -0.060 120.363 120.570 -0.246 0.000 2.208 206 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 206 I C 2.126 178.302 176.117 0.098 0.000 1.097 206 I CA 1.350 62.704 61.300 0.090 0.000 1.363 206 I CB -0.470 37.610 38.000 0.135 0.000 1.051 206 I HN 0.342 nan 8.210 nan 0.000 0.413 207 N N 0.783 119.483 118.700 0.001 0.000 2.188 207 N HA -0.188 4.552 4.740 -0.000 0.000 0.184 207 N C 1.818 177.320 175.510 -0.013 0.000 1.018 207 N CA 1.109 54.169 53.050 0.015 0.000 0.858 207 N CB -0.206 38.277 38.487 -0.007 0.000 0.989 207 N HN 0.232 nan 8.380 nan 0.000 0.426 208 K N 1.024 121.376 120.400 -0.081 0.000 2.097 208 K HA 0.109 4.429 4.320 -0.000 0.000 0.205 208 K C 1.711 178.256 176.600 -0.092 0.000 1.050 208 K CA 1.059 57.288 56.287 -0.096 0.000 0.938 208 K CB -0.228 32.176 32.500 -0.160 0.000 0.718 208 K HN 0.106 nan 8.250 nan 0.000 0.442 209 A N -1.167 121.584 122.820 -0.116 0.000 1.935 209 A HA 0.005 4.325 4.320 -0.000 0.000 0.214 209 A C 1.084 178.369 177.584 -0.499 0.000 1.178 209 A CA 1.048 52.947 52.037 -0.230 0.000 0.640 209 A CB -0.250 18.652 19.000 -0.162 0.000 0.825 209 A HN 0.397 nan 8.150 nan 0.000 0.447 210 Y N -1.614 118.754 120.300 0.113 0.000 2.563 210 Y HA 0.263 4.813 4.550 -0.000 0.000 0.250 210 Y C 0.776 176.716 175.900 0.066 0.000 1.126 210 Y CA -0.404 57.756 58.100 0.101 0.000 1.231 210 Y CB 0.023 38.549 38.460 0.109 0.000 1.288 210 Y HN 0.475 nan 8.280 nan 0.000 0.537 211 N N 1.308 120.086 118.700 0.130 0.000 2.693 211 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 211 N C -0.493 175.078 175.510 0.103 0.000 1.119 211 N CA -0.042 53.061 53.050 0.089 0.000 0.717 211 N CB -0.719 37.807 38.487 0.064 0.000 1.071 211 N HN 0.295 nan 8.380 nan 0.000 0.555 212 L N 0.076 121.379 121.223 0.133 0.000 2.483 212 L HA 0.026 4.366 4.340 -0.000 0.000 0.277 212 L C 0.875 177.785 176.870 0.067 0.000 1.248 212 L CA 0.833 55.730 54.840 0.095 0.000 0.825 212 L CB 0.106 42.223 42.059 0.096 0.000 1.096 212 L HN 0.105 nan 8.230 nan 0.000 0.512 213 K N 2.108 122.537 120.400 0.048 0.000 2.877 213 K HA 0.435 4.755 4.320 -0.000 0.000 0.176 213 K C -0.724 175.896 176.600 0.033 0.000 1.075 213 K CA -0.111 56.198 56.287 0.036 0.000 0.939 213 K CB 0.468 32.985 32.500 0.028 0.000 1.237 213 K HN 0.345 nan 8.250 nan 0.000 0.607 214 I N 1.371 121.968 120.570 0.044 0.000 2.588 214 I HA -0.024 4.146 4.170 -0.000 0.000 0.283 214 I C 1.365 177.525 176.117 0.073 0.000 1.119 214 I CA 0.077 61.410 61.300 0.056 0.000 1.419 214 I CB 0.869 38.921 38.000 0.088 0.000 1.394 214 I HN 0.337 nan 8.210 nan 0.000 0.562 215 K N 2.099 122.547 120.400 0.079 0.000 2.098 215 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 215 K C 1.398 178.059 176.600 0.102 0.000 1.051 215 K CA 1.535 57.864 56.287 0.070 0.000 0.957 215 K CB -0.031 32.495 32.500 0.043 0.000 0.738 215 K HN 0.997 nan 8.250 nan 0.000 0.447 216 T N -0.754 113.926 114.554 0.210 0.000 7.578 216 T HA -0.211 4.139 4.350 -0.000 0.000 0.299 216 T C -0.307 174.451 174.700 0.097 0.000 2.097 216 T CA 1.267 63.448 62.100 0.134 0.000 3.248 216 T CB -2.194 66.679 68.868 0.010 0.000 2.014 216 T HN 0.253 nan 8.240 nan 0.000 1.198 217 D N 2.762 123.218 120.400 0.093 0.000 2.487 217 D HA 0.269 4.909 4.640 -0.000 0.000 0.243 217 D C 1.165 177.518 176.300 0.087 0.000 1.154 217 D CA 0.556 54.593 54.000 0.062 0.000 0.876 217 D CB 0.658 41.481 40.800 0.038 0.000 1.161 217 D HN 0.417 nan 8.370 nan 0.000 0.478 218 L N 2.265 123.520 121.223 0.053 0.000 3.843 218 L HA -0.249 4.091 4.340 -0.000 0.000 0.411 218 L C 1.385 178.300 176.870 0.075 0.000 1.205 218 L CA 0.451 55.320 54.840 0.049 0.000 0.945 218 L CB -1.916 40.168 42.059 0.041 0.000 1.929 218 L HN 0.594 nan 8.230 nan 0.000 0.934 219 L N -1.080 120.176 121.223 0.054 0.000 2.141 219 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 219 L C 2.154 178.976 176.870 -0.081 0.000 1.094 219 L CA 1.657 56.480 54.840 -0.029 0.000 0.763 219 L CB 0.272 42.185 42.059 -0.245 0.000 0.908 219 L HN 0.378 nan 8.230 nan 0.000 0.437 220 E N -0.168 119.997 120.200 -0.059 0.000 2.072 220 E HA -0.169 4.181 4.350 -0.000 0.000 0.190 220 E C 2.145 178.728 176.600 -0.028 0.000 0.982 220 E CA 1.009 57.374 56.400 -0.058 0.000 0.803 220 E CB -0.086 29.585 29.700 -0.048 0.000 0.755 220 E HN 0.390 nan 8.360 nan 0.000 0.453 221 E N 0.517 120.713 120.200 -0.007 0.000 2.106 221 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 221 E C 2.062 178.670 176.600 0.014 0.000 0.984 221 E CA 0.928 57.330 56.400 0.002 0.000 0.806 221 E CB -0.147 29.557 29.700 0.006 0.000 0.750 221 E HN 0.374 nan 8.360 nan 0.000 0.458 222 Q N 0.554 120.379 119.800 0.042 0.000 2.119 222 Q HA -0.086 4.254 4.340 -0.000 0.000 0.201 222 Q C 2.048 178.079 176.000 0.052 0.000 0.972 222 Q CA 1.079 56.923 55.803 0.069 0.000 0.847 222 Q CB 0.257 29.092 28.738 0.161 0.000 0.903 222 Q HN 0.056 nan 8.270 nan 0.000 0.433 223 V N 0.736 120.662 119.914 0.020 0.000 2.649 223 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 223 V C 1.945 178.030 176.094 -0.017 0.000 1.054 223 V CA 1.447 63.742 62.300 -0.010 0.000 1.073 223 V CB -0.214 31.560 31.823 -0.081 0.000 0.699 223 V HN 0.300 nan 8.190 nan 0.000 0.463 224 K N 0.588 120.977 120.400 -0.018 0.000 2.063 224 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 224 K C 2.302 178.896 176.600 -0.010 0.000 1.048 224 K CA 1.563 57.840 56.287 -0.016 0.000 0.928 224 K CB -0.423 32.068 32.500 -0.015 0.000 0.713 224 K HN 0.465 nan 8.250 nan 0.000 0.442 225 A N 1.434 124.251 122.820 -0.005 0.000 1.883 225 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 225 A C 2.157 179.736 177.584 -0.008 0.000 1.186 225 A CA 1.364 53.397 52.037 -0.007 0.000 0.624 225 A CB -0.706 18.292 19.000 -0.004 0.000 0.822 225 A HN 0.170 nan 8.150 nan 0.000 0.444 226 L N -0.796 120.425 121.223 -0.003 0.000 2.046 226 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 226 L C 2.387 179.251 176.870 -0.010 0.000 1.077 226 L CA 1.831 56.667 54.840 -0.007 0.000 0.747 226 L CB -0.591 41.469 42.059 0.001 0.000 0.896 226 L HN 0.513 nan 8.230 nan 0.000 0.432 227 D N -0.398 119.996 120.400 -0.011 0.000 2.126 227 D HA -0.247 4.393 4.640 -0.000 0.000 0.190 227 D C 2.053 178.348 176.300 -0.007 0.000 1.001 227 D CA 1.503 55.497 54.000 -0.011 0.000 0.841 227 D CB 0.177 40.969 40.800 -0.013 0.000 0.949 227 D HN 0.172 nan 8.370 nan 0.000 0.446 228 E N 0.460 120.655 120.200 -0.008 0.000 2.049 228 E HA -0.235 4.115 4.350 -0.000 0.000 0.198 228 E C 2.287 178.883 176.600 -0.007 0.000 1.007 228 E CA 1.031 57.427 56.400 -0.007 0.000 0.809 228 E CB -0.630 29.065 29.700 -0.009 0.000 0.749 228 E HN 0.596 nan 8.360 nan 0.000 0.450 229 Q N -0.106 119.687 119.800 -0.012 0.000 2.014 229 Q HA -0.181 4.159 4.340 -0.000 0.000 0.207 229 Q C 2.327 178.323 176.000 -0.006 0.000 0.993 229 Q CA 1.351 57.146 55.803 -0.014 0.000 0.850 229 Q CB -0.332 28.393 28.738 -0.022 0.000 0.916 229 Q HN 0.191 nan 8.270 nan 0.000 0.417 230 I N 1.134 121.700 120.570 -0.007 0.000 2.264 230 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 230 I C 2.300 178.422 176.117 0.008 0.000 1.111 230 I CA 1.440 62.738 61.300 -0.003 0.000 1.382 230 I CB -0.425 37.570 38.000 -0.009 0.000 1.060 230 I HN 0.108 nan 8.210 nan 0.000 0.418 231 K N 0.616 121.021 120.400 0.008 0.000 2.057 231 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 231 K C 2.098 178.712 176.600 0.023 0.000 1.049 231 K CA 1.299 57.595 56.287 0.015 0.000 0.931 231 K CB -0.095 32.411 32.500 0.010 0.000 0.714 231 K HN 0.317 nan 8.250 nan 0.000 0.440 232 K N 0.251 120.662 120.400 0.019 0.000 2.103 232 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 232 K C 2.142 178.768 176.600 0.044 0.000 1.048 232 K CA 1.316 57.619 56.287 0.026 0.000 0.930 232 K CB -0.072 32.438 32.500 0.016 0.000 0.716 232 K HN 0.204 nan 8.250 nan 0.000 0.444 233 I N 0.333 120.929 120.570 0.043 0.000 2.585 233 I HA -0.142 4.028 4.170 -0.000 0.000 0.254 233 I C 1.953 178.127 176.117 0.095 0.000 1.129 233 I CA 0.578 61.917 61.300 0.064 0.000 1.455 233 I CB -0.098 37.924 38.000 0.038 0.000 1.111 233 I HN 0.126 nan 8.210 nan 0.000 0.433 234 E N 1.193 121.434 120.200 0.070 0.000 2.086 234 E HA -0.295 4.055 4.350 -0.000 0.000 0.200 234 E C 2.000 178.671 176.600 0.119 0.000 1.012 234 E CA 1.802 58.257 56.400 0.091 0.000 0.812 234 E CB -0.084 29.650 29.700 0.057 0.000 0.743 234 E HN 0.516 nan 8.360 nan 0.000 0.453 235 E N 0.305 120.554 120.200 0.082 0.000 2.072 235 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 235 E C 2.148 178.789 176.600 0.068 0.000 0.982 235 E CA 0.780 57.219 56.400 0.065 0.000 0.803 235 E CB 0.015 29.741 29.700 0.043 0.000 0.755 235 E HN 0.294 nan 8.360 nan 0.000 0.453 236 Q N -0.519 119.332 119.800 0.084 0.000 2.311 236 Q HA -0.130 4.210 4.340 -0.000 0.000 0.203 236 Q C 1.622 177.682 176.000 0.099 0.000 0.954 236 Q CA 0.713 56.562 55.803 0.077 0.000 0.885 236 Q CB -0.007 28.779 28.738 0.080 0.000 0.963 236 Q HN 0.323 nan 8.270 nan 0.000 0.471 237 Y N 1.498 121.811 120.300 0.023 0.000 2.263 237 Y HA -0.107 4.443 4.550 -0.000 0.000 0.292 237 Y C 1.868 177.781 175.900 0.022 0.000 1.130 237 Y CA 1.211 59.325 58.100 0.024 0.000 1.179 237 Y CB 0.256 38.732 38.460 0.026 0.000 0.998 237 Y HN -0.145 nan 8.280 nan 0.000 0.532 238 K N 0.206 120.615 120.400 0.015 0.000 2.026 238 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 238 K C 1.966 178.506 176.600 -0.100 0.000 1.048 238 K CA 1.886 58.141 56.287 -0.054 0.000 0.929 238 K CB -0.156 32.355 32.500 0.019 0.000 0.713 238 K HN 0.421 nan 8.250 nan 0.000 0.439 239 E N 0.697 120.864 120.200 -0.054 0.000 2.130 239 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 239 E C 2.030 178.578 176.600 -0.087 0.000 0.998 239 E CA 1.140 57.509 56.400 -0.051 0.000 0.806 239 E CB -0.131 29.558 29.700 -0.017 0.000 0.738 239 E HN 0.143 nan 8.360 nan 0.000 0.459 240 L N 1.122 122.263 121.223 -0.136 0.000 2.027 240 L HA -0.212 4.128 4.340 -0.000 0.000 0.206 240 L C 2.270 179.011 176.870 -0.214 0.000 1.074 240 L CA 1.760 56.501 54.840 -0.165 0.000 0.745 240 L CB -0.175 41.766 42.059 -0.196 0.000 0.898 240 L HN 0.039 nan 8.230 nan 0.000 0.433 241 Q N -1.026 118.576 119.800 -0.330 0.000 2.224 241 Q HA -0.242 4.098 4.340 -0.000 0.000 0.203 241 Q C 1.992 177.915 176.000 -0.128 0.000 0.970 241 Q CA 1.417 57.067 55.803 -0.256 0.000 0.865 241 Q CB 0.082 28.636 28.738 -0.308 0.000 0.922 241 Q HN 0.534 nan 8.270 nan 0.000 0.445 242 E N 1.220 121.359 120.200 -0.102 0.000 2.006 242 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 242 E C 1.567 178.138 176.600 -0.049 0.000 0.993 242 E CA 1.448 57.813 56.400 -0.059 0.000 0.808 242 E CB 0.105 29.779 29.700 -0.043 0.000 0.764 242 E HN 0.085 nan 8.360 nan 0.000 0.449 243 K N 0.015 120.386 120.400 -0.048 0.000 2.127 243 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 243 K C 2.359 178.938 176.600 -0.035 0.000 1.047 243 K CA 1.777 58.042 56.287 -0.036 0.000 0.927 243 K CB -0.196 32.283 32.500 -0.034 0.000 0.716 243 K HN 0.263 nan 8.250 nan 0.000 0.450 244 Q N 0.678 120.449 119.800 -0.049 0.000 2.297 244 Q HA -0.183 4.157 4.340 -0.000 0.000 0.208 244 Q C 1.513 177.499 176.000 -0.023 0.000 0.981 244 Q CA 1.241 57.021 55.803 -0.039 0.000 0.876 244 Q CB 0.028 28.733 28.738 -0.054 0.000 0.921 244 Q HN 0.275 nan 8.270 nan 0.000 0.446 245 K N 0.691 121.078 120.400 -0.022 0.000 2.001 245 K HA -0.207 4.113 4.320 -0.000 0.000 0.223 245 K C 0.735 177.330 176.600 -0.008 0.000 1.055 245 K CA 1.531 57.810 56.287 -0.013 0.000 0.965 245 K CB -0.128 32.364 32.500 -0.013 0.000 0.730 245 K HN 0.148 nan 8.250 nan 0.000 0.449 246 E N 0.000 120.194 120.200 -0.009 0.000 2.725 246 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 246 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 246 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 246 E HN 0.000 nan 8.360 nan 0.000 0.440