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 1a7k_1_A DATA FIRST_RESID 1 DATA SEQUENCE APIKVGINGF GRIGRMVFQA ICDQGLIGTE IDVVAVVDMS TNAEYFAYQM DATA SEQUENCE KHDTVHGRPK YTVEAVKSSP SVETADVLVV NGHRIKCVKA QRNPADLPWG DATA SEQUENCE KLGVDYVIES TGLFTDKLKA EGHIKGGAKK VVISAPASGG AKTIVMGVNQ DATA SEQUENCE HEYSPASHHV VSNASCTTNC LAPIVHVLTK ENFGIETGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSLKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTK GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFRATRDTSI QEIDKAIKKA AQTYMKGILG FTDEELVSAD DATA SEQUENCE FINDNRSSVY DSKATLQNNL PGEKRFFKVV SWYDNEWAYS HRVVDLVRYM DATA SEQUENCE AAKDAASS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.563 177.584 -0.035 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 P HA 0.381 nan 4.420 nan 0.000 0.267 2 P C -0.436 176.840 177.300 -0.040 0.000 1.209 2 P CA 0.142 63.210 63.100 -0.054 0.000 0.763 2 P CB 0.120 31.784 31.700 -0.060 0.000 0.816 3 I N 3.748 124.275 120.570 -0.073 0.000 2.598 3 I HA 0.003 4.173 4.170 -0.000 0.000 0.284 3 I C 0.938 177.041 176.117 -0.022 0.000 1.140 3 I CA -0.057 61.192 61.300 -0.086 0.000 1.420 3 I CB 0.219 38.077 38.000 -0.236 0.000 1.387 3 I HN 0.093 nan 8.210 nan 0.000 0.553 4 K N 7.455 127.897 120.400 0.069 0.000 2.284 4 K HA 0.413 4.733 4.320 -0.000 0.000 0.287 4 K C -0.396 176.257 176.600 0.089 0.000 1.081 4 K CA -0.322 56.013 56.287 0.080 0.000 0.910 4 K CB 1.248 33.802 32.500 0.091 0.000 1.088 4 K HN 0.530 nan 8.250 nan 0.000 0.478 5 V N -1.166 118.765 119.914 0.028 0.000 3.001 5 V HA 0.972 5.092 4.120 -0.000 0.000 0.314 5 V C 0.008 176.061 176.094 -0.068 0.000 1.099 5 V CA -0.948 61.337 62.300 -0.026 0.000 0.989 5 V CB 2.161 33.961 31.823 -0.038 0.000 1.040 5 V HN 0.710 nan 8.190 nan 0.000 0.434 6 G N 2.119 110.796 108.800 -0.205 0.000 2.667 6 G HA2 0.708 4.668 3.960 -0.000 0.000 0.298 6 G HA3 0.708 4.668 3.960 -0.000 0.000 0.298 6 G C -1.473 173.318 174.900 -0.183 0.000 1.377 6 G CA -0.767 44.203 45.100 -0.215 0.000 0.964 6 G HN 0.714 nan 8.290 nan 0.000 0.493 7 I N 1.206 121.783 120.570 0.012 0.000 2.433 7 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 7 I C -0.429 175.813 176.117 0.210 0.000 1.001 7 I CA -0.856 60.505 61.300 0.100 0.000 1.119 7 I CB 1.750 39.885 38.000 0.226 0.000 1.289 7 I HN 0.522 nan 8.210 nan 0.000 0.438 8 N N 4.535 123.371 118.700 0.226 0.000 2.469 8 N HA 0.477 5.217 4.740 -0.000 0.000 0.253 8 N C -0.070 175.628 175.510 0.314 0.000 0.970 8 N CA -0.050 53.207 53.050 0.346 0.000 0.940 8 N CB 1.182 39.928 38.487 0.432 0.000 1.128 8 N HN 0.970 nan 8.380 nan 0.000 0.503 9 G N 3.336 112.331 108.800 0.325 0.000 2.780 9 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.364 9 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.364 9 G C -0.802 174.312 174.900 0.358 0.000 1.045 9 G CA -0.778 44.499 45.100 0.296 0.000 1.202 9 G HN 0.564 nan 8.290 nan 0.000 0.534 10 F N 3.466 123.524 119.950 0.180 0.000 2.669 10 F HA 0.520 5.047 4.527 -0.000 0.000 0.353 10 F C 1.189 177.055 175.800 0.109 0.000 1.192 10 F CA -0.008 58.091 58.000 0.166 0.000 1.317 10 F CB -0.072 39.101 39.000 0.288 0.000 1.652 10 F HN 0.550 nan 8.300 nan 0.000 0.608 11 G N 1.720 110.572 108.800 0.087 0.000 3.227 11 G HA2 0.136 4.096 3.960 -0.000 0.000 0.171 11 G HA3 0.136 4.096 3.960 -0.000 0.000 0.171 11 G C 1.216 176.096 174.900 -0.034 0.000 1.463 11 G CA -0.246 44.868 45.100 0.023 0.000 1.016 11 G HN 0.132 nan 8.290 nan 0.000 0.594 12 R N -0.429 120.088 120.500 0.028 0.000 2.064 12 R HA 0.056 4.396 4.340 -0.000 0.000 0.228 12 R C 2.471 178.803 176.300 0.053 0.000 1.144 12 R CA 0.702 56.834 56.100 0.053 0.000 0.932 12 R CB -1.139 29.219 30.300 0.097 0.000 0.833 12 R HN 0.365 nan 8.270 nan 0.000 0.429 13 I N 0.417 121.035 120.570 0.080 0.000 2.361 13 I HA -0.112 4.058 4.170 -0.000 0.000 0.251 13 I C 2.299 178.464 176.117 0.080 0.000 1.133 13 I CA 1.355 62.721 61.300 0.109 0.000 1.413 13 I CB -1.706 36.384 38.000 0.149 0.000 1.073 13 I HN 0.230 nan 8.210 nan 0.000 0.424 14 G N 1.010 109.847 108.800 0.062 0.000 2.434 14 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.214 14 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.214 14 G C 1.853 176.715 174.900 -0.063 0.000 1.202 14 G CA 0.237 45.390 45.100 0.087 0.000 0.788 14 G HN 0.295 nan 8.290 nan 0.000 0.539 15 R N -0.628 119.673 120.500 -0.332 0.000 2.120 15 R HA 0.047 4.387 4.340 -0.000 0.000 0.234 15 R C 2.602 178.868 176.300 -0.058 0.000 1.123 15 R CA 1.010 56.855 56.100 -0.424 0.000 0.975 15 R CB -0.259 29.736 30.300 -0.508 0.000 0.866 15 R HN 0.286 nan 8.270 nan 0.000 0.446 16 M N 0.018 119.601 119.600 -0.029 0.000 2.200 16 M HA -0.075 4.405 4.480 -0.000 0.000 0.265 16 M C 2.326 178.545 176.300 -0.136 0.000 1.066 16 M CA 1.138 56.410 55.300 -0.046 0.000 1.127 16 M CB -0.573 32.018 32.600 -0.015 0.000 1.379 16 M HN -0.048 nan 8.290 nan 0.000 0.420 17 V N -0.015 119.861 119.914 -0.063 0.000 2.295 17 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 17 V C 2.246 178.301 176.094 -0.064 0.000 1.049 17 V CA 1.720 63.961 62.300 -0.098 0.000 1.024 17 V CB -0.856 30.963 31.823 -0.006 0.000 0.648 17 V HN 0.294 nan 8.190 nan 0.000 0.447 18 F N 0.356 120.268 119.950 -0.064 0.000 2.171 18 F HA -0.197 4.330 4.527 -0.000 0.000 0.300 18 F C 2.533 178.283 175.800 -0.083 0.000 1.090 18 F CA 1.985 59.972 58.000 -0.021 0.000 1.293 18 F CB -0.237 38.847 39.000 0.141 0.000 1.013 18 F HN 0.094 nan 8.300 nan 0.000 0.486 19 Q N -0.025 119.799 119.800 0.040 0.000 2.119 19 Q HA -0.125 4.215 4.340 -0.000 0.000 0.201 19 Q C 2.331 178.216 176.000 -0.192 0.000 0.972 19 Q CA 1.284 57.124 55.803 0.061 0.000 0.847 19 Q CB -0.305 28.552 28.738 0.199 0.000 0.903 19 Q HN 0.499 nan 8.270 nan 0.000 0.433 20 A N 0.292 122.858 122.820 -0.424 0.000 2.067 20 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 20 A C 1.891 179.223 177.584 -0.420 0.000 1.158 20 A CA 0.691 52.338 52.037 -0.650 0.000 0.661 20 A CB -0.350 17.961 19.000 -1.148 0.000 0.801 20 A HN 0.351 nan 8.150 nan 0.000 0.452 21 I N -1.260 119.082 120.570 -0.379 0.000 2.406 21 I HA -0.215 3.955 4.170 -0.000 0.000 0.249 21 I C 2.200 178.118 176.117 -0.332 0.000 1.122 21 I CA 0.673 61.769 61.300 -0.341 0.000 1.431 21 I CB -0.191 37.601 38.000 -0.347 0.000 1.087 21 I HN 0.357 nan 8.210 nan 0.000 0.424 22 C N 0.443 119.495 119.300 -0.412 0.000 2.486 22 C HA -0.087 4.373 4.460 -0.000 0.000 0.279 22 C C 2.348 177.296 174.990 -0.071 0.000 1.302 22 C CA 0.532 59.368 59.018 -0.303 0.000 1.720 22 C CB -0.835 26.612 27.740 -0.489 0.000 2.030 22 C HN 0.484 nan 8.230 nan 0.000 0.490 23 D N 0.560 120.954 120.400 -0.010 0.000 2.144 23 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 23 D C 2.154 178.462 176.300 0.013 0.000 0.978 23 D CA 1.076 55.109 54.000 0.055 0.000 0.833 23 D CB -0.452 40.420 40.800 0.119 0.000 0.961 23 D HN 0.562 nan 8.370 nan 0.000 0.470 24 Q N -0.683 119.091 119.800 -0.044 0.000 2.515 24 Q HA 0.138 4.478 4.340 -0.000 0.000 0.212 24 Q C 1.162 177.135 176.000 -0.045 0.000 0.970 24 Q CA 0.636 56.418 55.803 -0.036 0.000 0.941 24 Q CB 0.376 29.073 28.738 -0.068 0.000 0.998 24 Q HN 0.351 nan 8.270 nan 0.000 0.518 25 G N 0.119 108.885 108.800 -0.056 0.000 2.179 25 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 25 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 25 G C 0.586 175.436 174.900 -0.084 0.000 0.977 25 G CA 0.242 45.309 45.100 -0.056 0.000 0.641 25 G HN 0.264 nan 8.290 nan 0.000 0.533 26 L N 0.269 121.426 121.223 -0.110 0.000 2.191 26 L HA 0.286 4.626 4.340 -0.000 0.000 0.212 26 L C 1.837 178.623 176.870 -0.140 0.000 1.103 26 L CA 0.864 55.630 54.840 -0.123 0.000 0.769 26 L CB -0.705 41.270 42.059 -0.140 0.000 0.908 26 L HN 0.561 nan 8.230 nan 0.000 0.438 27 I N 0.125 120.595 120.570 -0.166 0.000 2.880 27 I HA 0.249 4.419 4.170 -0.000 0.000 0.296 27 I C 1.552 177.568 176.117 -0.169 0.000 1.220 27 I CA 1.064 62.264 61.300 -0.167 0.000 1.435 27 I CB 0.331 38.214 38.000 -0.195 0.000 1.339 27 I HN 0.433 nan 8.210 nan 0.000 0.583 28 G N 3.651 112.293 108.800 -0.263 0.000 2.779 28 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.230 28 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.230 28 G C 0.855 175.605 174.900 -0.249 0.000 1.243 28 G CA 1.288 46.142 45.100 -0.409 0.000 0.769 28 G HN 0.984 nan 8.290 nan 0.000 0.516 29 T N -2.505 111.951 114.554 -0.162 0.000 3.401 29 T HA 0.356 4.706 4.350 -0.000 0.000 0.225 29 T C 1.695 176.333 174.700 -0.103 0.000 0.961 29 T CA 1.352 63.382 62.100 -0.116 0.000 1.429 29 T CB -0.218 68.597 68.868 -0.088 0.000 1.213 29 T HN 0.169 nan 8.240 nan 0.000 0.440 30 E N 1.119 121.261 120.200 -0.097 0.000 2.038 30 E HA 0.033 4.383 4.350 -0.000 0.000 0.195 30 E C 0.714 177.250 176.600 -0.108 0.000 1.000 30 E CA 0.867 57.210 56.400 -0.094 0.000 0.803 30 E CB -0.145 29.500 29.700 -0.092 0.000 0.750 30 E HN 0.570 nan 8.360 nan 0.000 0.448 31 I N 0.417 120.916 120.570 -0.119 0.000 2.648 31 I HA 0.155 4.325 4.170 -0.000 0.000 0.304 31 I C -0.578 175.484 176.117 -0.093 0.000 1.009 31 I CA -0.643 60.588 61.300 -0.115 0.000 1.114 31 I CB 1.757 39.678 38.000 -0.131 0.000 1.293 31 I HN -0.156 nan 8.210 nan 0.000 0.449 32 D N 4.098 124.472 120.400 -0.044 0.000 2.421 32 D HA 0.300 4.940 4.640 -0.000 0.000 0.254 32 D C -1.072 175.308 176.300 0.134 0.000 1.238 32 D CA -0.282 53.736 54.000 0.029 0.000 0.919 32 D CB 1.415 42.218 40.800 0.005 0.000 1.152 32 D HN 0.066 nan 8.370 nan 0.000 0.552 33 V N 4.902 124.968 119.914 0.254 0.000 2.397 33 V HA 0.056 4.176 4.120 -0.000 0.000 0.262 33 V C 1.494 177.663 176.094 0.125 0.000 1.047 33 V CA -0.247 62.165 62.300 0.186 0.000 1.003 33 V CB 0.902 32.888 31.823 0.271 0.000 1.037 33 V HN 0.521 nan 8.190 nan 0.000 0.480 34 V N 4.116 124.082 119.914 0.087 0.000 2.302 34 V HA 0.199 4.319 4.120 -0.000 0.000 0.243 34 V C 0.986 177.087 176.094 0.012 0.000 1.036 34 V CA 1.732 64.072 62.300 0.067 0.000 1.020 34 V CB -0.203 31.685 31.823 0.108 0.000 0.657 34 V HN 0.933 nan 8.190 nan 0.000 0.453 35 A N -0.441 122.406 122.820 0.044 0.000 2.594 35 A HA 0.694 5.014 4.320 -0.000 0.000 0.295 35 A C -1.047 176.514 177.584 -0.039 0.000 1.071 35 A CA -0.170 51.861 52.037 -0.011 0.000 0.685 35 A CB 1.937 20.988 19.000 0.084 0.000 1.285 35 A HN 0.614 nan 8.150 nan 0.000 0.405 36 V N -0.679 119.082 119.914 -0.255 0.000 2.667 36 V HA 0.928 5.048 4.120 -0.000 0.000 0.308 36 V C -0.644 175.330 176.094 -0.201 0.000 1.048 36 V CA -0.744 61.344 62.300 -0.354 0.000 0.928 36 V CB 1.418 32.610 31.823 -1.051 0.000 1.004 36 V HN 0.888 nan 8.190 nan 0.000 0.444 37 V N 3.557 123.488 119.914 0.029 0.000 2.531 37 V HA 0.685 4.805 4.120 -0.000 0.000 0.301 37 V C -0.554 175.696 176.094 0.260 0.000 1.034 37 V CA -0.132 62.249 62.300 0.136 0.000 0.865 37 V CB 1.258 33.208 31.823 0.211 0.000 0.995 37 V HN 1.137 nan 8.190 nan 0.000 0.424 38 D N 2.553 123.138 120.400 0.310 0.000 2.677 38 D HA 0.362 5.002 4.640 -0.000 0.000 0.298 38 D C 0.746 177.193 176.300 0.246 0.000 1.250 38 D CA -0.600 53.595 54.000 0.325 0.000 0.888 38 D CB 2.051 43.093 40.800 0.402 0.000 1.397 38 D HN 0.228 nan 8.370 nan 0.000 0.461 39 M N 0.095 119.804 119.600 0.182 0.000 2.151 39 M HA -0.136 4.344 4.480 -0.000 0.000 0.256 39 M C 1.420 177.798 176.300 0.130 0.000 1.072 39 M CA 1.666 57.043 55.300 0.127 0.000 1.090 39 M CB -1.670 30.983 32.600 0.089 0.000 1.294 39 M HN 0.237 nan 8.290 nan 0.000 0.415 40 S N -0.498 115.296 115.700 0.157 0.000 2.707 40 S HA 0.344 4.814 4.470 -0.000 0.000 0.276 40 S C 0.779 175.579 174.600 0.334 0.000 1.179 40 S CA -0.024 58.283 58.200 0.177 0.000 0.992 40 S CB 1.185 64.460 63.200 0.124 0.000 1.030 40 S HN 0.503 nan 8.310 nan 0.000 0.554 41 T N -0.819 113.905 114.554 0.284 0.000 3.275 41 T HA 0.312 4.662 4.350 -0.000 0.000 0.298 41 T C -0.004 174.848 174.700 0.253 0.000 0.988 41 T CA -0.441 61.807 62.100 0.248 0.000 0.936 41 T CB -1.054 67.862 68.868 0.081 0.000 1.159 41 T HN 0.586 nan 8.240 nan 0.000 0.519 42 N N 1.207 120.124 118.700 0.362 0.000 2.402 42 N HA 0.400 5.140 4.740 -0.000 0.000 0.259 42 N C 1.563 177.360 175.510 0.478 0.000 1.167 42 N CA -0.007 53.224 53.050 0.303 0.000 0.949 42 N CB 0.555 39.179 38.487 0.229 0.000 1.212 42 N HN 0.384 nan 8.380 nan 0.000 0.493 43 A N 3.659 126.644 122.820 0.274 0.000 2.024 43 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 43 A C 1.807 179.574 177.584 0.304 0.000 1.164 43 A CA 1.296 53.467 52.037 0.223 0.000 0.643 43 A CB -0.210 18.814 19.000 0.040 0.000 0.806 43 A HN 0.824 nan 8.150 nan 0.000 0.451 44 E N -1.761 118.599 120.200 0.266 0.000 2.072 44 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 44 E C 1.876 178.672 176.600 0.327 0.000 0.985 44 E CA 1.414 57.962 56.400 0.246 0.000 0.801 44 E CB -0.302 29.507 29.700 0.181 0.000 0.750 44 E HN 0.773 nan 8.360 nan 0.000 0.452 45 Y N 0.360 120.779 120.300 0.198 0.000 2.200 45 Y HA -0.186 4.364 4.550 -0.000 0.000 0.290 45 Y C 1.744 177.763 175.900 0.198 0.000 1.137 45 Y CA 1.124 59.317 58.100 0.155 0.000 1.163 45 Y CB -0.352 38.126 38.460 0.031 0.000 0.988 45 Y HN -0.050 nan 8.280 nan 0.000 0.518 46 F N -0.113 119.935 119.950 0.163 0.000 2.095 46 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 46 F C 2.650 178.515 175.800 0.110 0.000 1.104 46 F CA 1.736 59.804 58.000 0.114 0.000 1.232 46 F CB -1.098 37.962 39.000 0.100 0.000 0.987 46 F HN 0.108 nan 8.300 nan 0.000 0.475 47 A N -0.937 122.083 122.820 0.333 0.000 1.940 47 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 47 A C 2.050 179.761 177.584 0.211 0.000 1.176 47 A CA 1.817 54.006 52.037 0.253 0.000 0.631 47 A CB -1.467 17.669 19.000 0.226 0.000 0.814 47 A HN 0.548 nan 8.150 nan 0.000 0.446 48 Y N 0.523 120.879 120.300 0.092 0.000 2.163 48 Y HA -0.205 4.345 4.550 -0.000 0.000 0.288 48 Y C 2.431 178.347 175.900 0.027 0.000 1.136 48 Y CA 2.214 60.370 58.100 0.093 0.000 1.147 48 Y CB -0.468 38.033 38.460 0.069 0.000 0.987 48 Y HN 0.428 nan 8.280 nan 0.000 0.509 49 Q N -0.493 119.162 119.800 -0.240 0.000 2.226 49 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 49 Q C 2.182 178.067 176.000 -0.191 0.000 0.975 49 Q CA 1.793 57.388 55.803 -0.346 0.000 0.866 49 Q CB -0.154 28.371 28.738 -0.356 0.000 0.915 49 Q HN 0.589 nan 8.270 nan 0.000 0.440 50 M N -0.061 119.513 119.600 -0.043 0.000 2.236 50 M HA -0.089 4.391 4.480 -0.000 0.000 0.266 50 M C 1.665 177.933 176.300 -0.053 0.000 1.070 50 M CA 1.287 56.626 55.300 0.064 0.000 1.137 50 M CB 0.154 32.923 32.600 0.282 0.000 1.378 50 M HN -0.037 nan 8.290 nan 0.000 0.426 51 K N -0.808 119.496 120.400 -0.160 0.000 2.365 51 K HA 0.022 4.342 4.320 -0.000 0.000 0.197 51 K C -0.408 175.745 176.600 -0.745 0.000 1.042 51 K CA 0.653 56.691 56.287 -0.415 0.000 0.987 51 K CB 0.098 32.357 32.500 -0.402 0.000 0.779 51 K HN 0.385 nan 8.250 nan 0.000 0.484 52 H N -0.039 118.892 119.070 -0.232 0.000 3.013 52 H HA 0.214 4.770 4.556 -0.000 0.000 0.326 52 H C -1.431 173.777 175.328 -0.200 0.000 0.973 52 H CA -0.784 55.132 56.048 -0.219 0.000 1.369 52 H CB 1.398 30.986 29.762 -0.290 0.000 1.598 52 H HN -0.059 nan 8.280 nan 0.000 0.518 53 D N 2.169 122.554 120.400 -0.025 0.000 2.391 53 D HA 0.125 4.765 4.640 -0.000 0.000 0.245 53 D C 0.644 176.937 176.300 -0.012 0.000 1.069 53 D CA -0.357 53.639 54.000 -0.006 0.000 0.831 53 D CB 2.115 42.951 40.800 0.060 0.000 1.204 53 D HN 0.491 nan 8.370 nan 0.000 0.503 54 T N 2.188 116.730 114.554 -0.020 0.000 2.684 54 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 54 T C 1.766 176.410 174.700 -0.093 0.000 1.036 54 T CA 1.098 63.176 62.100 -0.037 0.000 1.148 54 T CB 0.215 69.072 68.868 -0.018 0.000 0.863 54 T HN 0.295 nan 8.240 nan 0.000 0.436 55 V N 0.172 119.986 119.914 -0.168 0.000 2.825 55 V HA 0.019 4.139 4.120 -0.000 0.000 0.246 55 V C 1.685 177.478 176.094 -0.502 0.000 1.068 55 V CA 0.991 63.071 62.300 -0.366 0.000 1.088 55 V CB -0.266 31.241 31.823 -0.527 0.000 0.733 55 V HN 0.566 nan 8.190 nan 0.000 0.468 56 H N -0.320 118.704 119.070 -0.076 0.000 2.672 56 H HA 0.442 4.998 4.556 -0.000 0.000 0.277 56 H C 1.289 176.543 175.328 -0.123 0.000 1.074 56 H CA 0.733 56.697 56.048 -0.140 0.000 1.173 56 H CB 0.499 30.205 29.762 -0.092 0.000 1.558 56 H HN 0.437 nan 8.280 nan 0.000 0.539 57 G N 2.018 110.809 108.800 -0.016 0.000 2.697 57 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.240 57 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.240 57 G C -0.321 174.553 174.900 -0.043 0.000 1.346 57 G CA -0.703 44.376 45.100 -0.035 0.000 0.887 57 G HN 0.379 nan 8.290 nan 0.000 0.569 58 R N 1.464 121.914 120.500 -0.083 0.000 2.389 58 R HA 0.375 4.715 4.340 -0.000 0.000 0.295 58 R C -1.520 174.687 176.300 -0.155 0.000 1.075 58 R CA -0.681 55.325 56.100 -0.156 0.000 1.005 58 R CB 0.539 30.737 30.300 -0.171 0.000 0.987 58 R HN 0.542 nan 8.270 nan 0.000 0.452 59 P HA 0.030 nan 4.420 nan 0.000 0.272 59 P C -0.448 176.657 177.300 -0.326 0.000 1.240 59 P CA -0.234 62.676 63.100 -0.317 0.000 0.791 59 P CB 0.902 32.145 31.700 -0.762 0.000 0.978 60 K N 0.115 120.410 120.400 -0.175 0.000 2.167 60 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 60 K C 1.211 177.778 176.600 -0.055 0.000 1.052 60 K CA 1.029 57.274 56.287 -0.070 0.000 0.956 60 K CB -0.441 32.082 32.500 0.038 0.000 0.735 60 K HN 0.550 nan 8.250 nan 0.000 0.451 61 Y N 1.287 121.609 120.300 0.036 0.000 2.183 61 Y HA 0.131 4.681 4.550 -0.000 0.000 0.380 61 Y C 0.431 176.362 175.900 0.052 0.000 1.308 61 Y CA -0.833 57.291 58.100 0.039 0.000 1.813 61 Y CB -0.340 38.144 38.460 0.041 0.000 1.584 61 Y HN -0.161 nan 8.280 nan 0.000 0.665 62 T N -0.666 114.128 114.554 0.399 0.000 2.861 62 T HA 0.612 4.962 4.350 -0.000 0.000 0.287 62 T C -1.298 173.621 174.700 0.365 0.000 1.003 62 T CA -0.778 61.477 62.100 0.259 0.000 0.977 62 T CB 1.208 70.165 68.868 0.148 0.000 0.996 62 T HN 0.986 nan 8.240 nan 0.000 0.448 63 V N 1.668 121.763 119.914 0.301 0.000 2.735 63 V HA 0.773 4.893 4.120 -0.000 0.000 0.310 63 V C -1.385 174.813 176.094 0.175 0.000 1.061 63 V CA -0.551 61.914 62.300 0.275 0.000 0.913 63 V CB 1.972 34.014 31.823 0.366 0.000 1.005 63 V HN 1.109 nan 8.190 nan 0.000 0.428 64 E N 3.455 123.737 120.200 0.137 0.000 2.356 64 E HA 0.760 5.110 4.350 -0.000 0.000 0.275 64 E C -1.194 175.458 176.600 0.086 0.000 0.904 64 E CA -0.841 55.623 56.400 0.107 0.000 0.757 64 E CB 2.312 32.064 29.700 0.086 0.000 1.232 64 E HN 0.969 nan 8.360 nan 0.000 0.442 65 A N 1.725 124.598 122.820 0.088 0.000 2.271 65 A HA 0.639 4.959 4.320 -0.000 0.000 0.317 65 A C -0.563 177.053 177.584 0.053 0.000 1.245 65 A CA -0.594 51.486 52.037 0.072 0.000 0.857 65 A CB 0.449 19.514 19.000 0.108 0.000 1.175 65 A HN 0.343 nan 8.150 nan 0.000 0.512 66 V N 0.690 120.621 119.914 0.030 0.000 2.709 66 V HA 0.709 4.829 4.120 -0.000 0.000 0.308 66 V C -0.452 175.649 176.094 0.012 0.000 1.062 66 V CA -1.125 61.189 62.300 0.024 0.000 0.901 66 V CB 1.540 33.374 31.823 0.019 0.000 1.003 66 V HN 0.949 nan 8.190 nan 0.000 0.425 67 K N 2.416 122.826 120.400 0.016 0.000 2.234 67 K HA 0.505 4.825 4.320 -0.000 0.000 0.282 67 K C 0.960 177.562 176.600 0.003 0.000 1.039 67 K CA 0.249 56.542 56.287 0.009 0.000 0.928 67 K CB 1.646 34.154 32.500 0.014 0.000 1.039 67 K HN 0.860 nan 8.250 nan 0.000 0.470 68 S N 2.955 118.652 115.700 -0.005 0.000 2.436 68 S HA -0.155 4.315 4.470 -0.000 0.000 0.208 68 S C 0.848 175.447 174.600 -0.000 0.000 1.063 68 S CA 0.775 58.972 58.200 -0.005 0.000 1.120 68 S CB -0.854 62.339 63.200 -0.012 0.000 1.053 68 S HN 0.808 nan 8.310 nan 0.000 0.407 69 S N 2.467 118.166 115.700 -0.002 0.000 2.499 69 S HA 0.401 4.871 4.470 -0.000 0.000 0.275 69 S C -2.312 172.290 174.600 0.003 0.000 1.257 69 S CA -1.243 56.958 58.200 0.001 0.000 1.050 69 S CB 0.840 64.039 63.200 -0.001 0.000 0.937 69 S HN 0.160 nan 8.310 nan 0.000 0.490 70 P HA -0.104 nan 4.420 nan 0.000 0.227 70 P C 1.252 178.555 177.300 0.006 0.000 1.145 70 P CA 1.024 64.128 63.100 0.007 0.000 0.769 70 P CB -0.157 31.547 31.700 0.007 0.000 0.769 71 S N -1.918 113.784 115.700 0.004 0.000 2.436 71 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 71 S C 0.984 175.586 174.600 0.003 0.000 1.014 71 S CA 0.113 58.315 58.200 0.003 0.000 0.950 71 S CB -1.358 61.843 63.200 0.001 0.000 0.784 71 S HN 0.102 nan 8.310 nan 0.000 0.504 72 V N 1.864 121.781 119.914 0.004 0.000 2.530 72 V HA 0.389 4.509 4.120 -0.000 0.000 0.282 72 V C 1.517 177.617 176.094 0.009 0.000 1.048 72 V CA -0.571 61.732 62.300 0.005 0.000 0.997 72 V CB 1.016 32.841 31.823 0.003 0.000 0.987 72 V HN 0.354 nan 8.190 nan 0.000 0.477 73 E N 4.272 124.478 120.200 0.011 0.000 2.016 73 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 73 E C 0.967 177.579 176.600 0.021 0.000 0.985 73 E CA 1.530 57.938 56.400 0.014 0.000 0.802 73 E CB -1.067 28.640 29.700 0.012 0.000 0.762 73 E HN 0.889 nan 8.360 nan 0.000 0.448 74 T N -0.143 114.426 114.554 0.025 0.000 2.897 74 T HA 0.643 4.993 4.350 -0.000 0.000 0.294 74 T C 0.355 175.078 174.700 0.039 0.000 1.004 74 T CA -0.315 61.808 62.100 0.039 0.000 1.106 74 T CB 1.512 70.409 68.868 0.048 0.000 0.949 74 T HN 0.431 nan 8.240 nan 0.000 0.520 75 A N 2.527 125.377 122.820 0.051 0.000 2.483 75 A HA 0.400 4.720 4.320 -0.000 0.000 0.238 75 A C 1.007 178.611 177.584 0.032 0.000 1.070 75 A CA -0.195 51.867 52.037 0.041 0.000 0.770 75 A CB -0.009 19.024 19.000 0.056 0.000 1.008 75 A HN 1.016 nan 8.150 nan 0.000 0.497 76 D N 0.045 120.443 120.400 -0.004 0.000 2.602 76 D HA 0.217 4.857 4.640 -0.000 0.000 0.265 76 D C -0.796 175.445 176.300 -0.099 0.000 1.454 76 D CA 0.105 54.079 54.000 -0.044 0.000 0.795 76 D CB -0.198 40.581 40.800 -0.036 0.000 1.140 76 D HN 0.178 nan 8.370 nan 0.000 0.486 77 V N 1.655 121.519 119.914 -0.084 0.000 2.612 77 V HA 0.270 4.390 4.120 -0.000 0.000 0.301 77 V C -0.668 175.370 176.094 -0.094 0.000 1.059 77 V CA -0.877 61.357 62.300 -0.110 0.000 0.886 77 V CB 2.288 34.068 31.823 -0.072 0.000 1.007 77 V HN 0.080 nan 8.190 nan 0.000 0.426 78 L N 4.955 126.088 121.223 -0.150 0.000 2.350 78 L HA 0.528 4.868 4.340 -0.000 0.000 0.275 78 L C 0.110 176.943 176.870 -0.061 0.000 1.099 78 L CA -0.097 54.685 54.840 -0.096 0.000 0.808 78 L CB 1.523 43.482 42.059 -0.167 0.000 1.149 78 L HN 0.429 nan 8.230 nan 0.000 0.442 79 V N 4.268 124.188 119.914 0.011 0.000 2.276 79 V HA 0.261 4.380 4.120 -0.000 0.000 0.268 79 V C 0.062 176.209 176.094 0.088 0.000 1.032 79 V CA -0.614 61.707 62.300 0.034 0.000 0.810 79 V CB 1.576 33.426 31.823 0.045 0.000 1.060 79 V HN 0.445 nan 8.190 nan 0.000 0.446 80 V N 4.022 123.994 119.914 0.097 0.000 2.385 80 V HA 0.308 4.428 4.120 -0.000 0.000 0.269 80 V C 1.009 177.178 176.094 0.125 0.000 1.043 80 V CA -0.413 61.969 62.300 0.137 0.000 0.906 80 V CB 0.526 32.433 31.823 0.141 0.000 0.995 80 V HN 1.041 nan 8.190 nan 0.000 0.467 81 N N 3.896 122.677 118.700 0.134 0.000 2.707 81 N HA -0.203 4.537 4.740 -0.000 0.000 0.253 81 N C 0.713 176.279 175.510 0.094 0.000 0.998 81 N CA 0.358 53.471 53.050 0.105 0.000 0.751 81 N CB -0.563 37.970 38.487 0.077 0.000 0.920 81 N HN 1.385 nan 8.380 nan 0.000 0.539 82 G N 0.918 109.779 108.800 0.102 0.000 2.438 82 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.272 82 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.272 82 G C -0.643 174.353 174.900 0.160 0.000 0.991 82 G CA 0.694 45.852 45.100 0.097 0.000 1.348 82 G HN 0.872 nan 8.290 nan 0.000 0.483 83 H N 0.305 119.388 119.070 0.022 0.000 3.163 83 H HA 0.219 4.775 4.556 -0.000 0.000 0.298 83 H C -0.048 175.293 175.328 0.021 0.000 1.187 83 H CA -0.995 55.062 56.048 0.016 0.000 1.525 83 H CB 0.786 30.553 29.762 0.008 0.000 2.172 83 H HN 0.489 nan 8.280 nan 0.000 0.397 84 R N 5.100 125.589 120.500 -0.018 0.000 2.316 84 R HA 0.342 4.682 4.340 -0.000 0.000 0.314 84 R C -0.300 175.816 176.300 -0.307 0.000 1.069 84 R CA -0.015 56.010 56.100 -0.125 0.000 0.959 84 R CB 0.644 30.925 30.300 -0.032 0.000 0.987 84 R HN 0.304 nan 8.270 nan 0.000 0.446 85 I N 3.164 123.560 120.570 -0.291 0.000 2.433 85 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 85 I C 0.010 175.984 176.117 -0.238 0.000 1.001 85 I CA -0.785 60.336 61.300 -0.298 0.000 1.119 85 I CB 1.931 39.742 38.000 -0.314 0.000 1.289 85 I HN 0.310 nan 8.210 nan 0.000 0.438 86 K N 4.168 124.450 120.400 -0.197 0.000 2.118 86 K HA 0.469 4.789 4.320 -0.000 0.000 0.267 86 K C -1.102 175.336 176.600 -0.269 0.000 0.991 86 K CA -0.612 55.565 56.287 -0.185 0.000 0.916 86 K CB 1.537 33.973 32.500 -0.107 0.000 1.041 86 K HN 0.554 nan 8.250 nan 0.000 0.455 87 C N 3.301 122.428 119.300 -0.287 0.000 2.168 87 C HA 0.235 4.695 4.460 -0.000 0.000 0.333 87 C C 0.442 175.311 174.990 -0.201 0.000 1.106 87 C CA -0.989 57.801 59.018 -0.381 0.000 1.574 87 C CB -0.853 26.623 27.740 -0.439 0.000 2.055 87 C HN 0.448 nan 8.230 nan 0.000 0.473 88 V N 3.732 123.547 119.914 -0.164 0.000 2.732 88 V HA 0.221 4.341 4.120 -0.000 0.000 0.297 88 V C 0.376 176.442 176.094 -0.048 0.000 1.060 88 V CA -0.246 61.990 62.300 -0.107 0.000 1.038 88 V CB 1.264 33.006 31.823 -0.136 0.000 1.003 88 V HN 0.699 nan 8.190 nan 0.000 0.481 89 K N 3.836 124.213 120.400 -0.038 0.000 2.298 89 K HA 0.513 4.833 4.320 -0.000 0.000 0.280 89 K C 0.093 176.700 176.600 0.012 0.000 1.032 89 K CA 0.126 56.417 56.287 0.008 0.000 0.958 89 K CB 0.770 33.268 32.500 -0.002 0.000 0.978 89 K HN 0.844 nan 8.250 nan 0.000 0.472 90 A N 4.553 127.413 122.820 0.066 0.000 2.531 90 A HA 0.154 4.474 4.320 -0.000 0.000 0.236 90 A C -0.513 177.107 177.584 0.060 0.000 1.062 90 A CA 0.046 52.138 52.037 0.091 0.000 0.760 90 A CB 0.072 19.152 19.000 0.133 0.000 0.995 90 A HN 0.705 nan 8.150 nan 0.000 0.501 91 Q N 1.024 120.864 119.800 0.067 0.000 2.342 91 Q HA 0.339 4.679 4.340 -0.000 0.000 0.267 91 Q C 0.550 176.610 176.000 0.100 0.000 1.038 91 Q CA -0.841 54.982 55.803 0.034 0.000 0.832 91 Q CB 1.599 30.311 28.738 -0.045 0.000 1.323 91 Q HN 0.800 nan 8.270 nan 0.000 0.448 92 R N 0.680 121.229 120.500 0.082 0.000 2.189 92 R HA 0.006 4.346 4.340 -0.000 0.000 0.223 92 R C 0.468 176.845 176.300 0.128 0.000 1.092 92 R CA 0.563 56.745 56.100 0.136 0.000 0.989 92 R CB 0.249 30.600 30.300 0.085 0.000 0.876 92 R HN 0.532 nan 8.270 nan 0.000 0.457 93 N N 0.085 118.772 118.700 -0.022 0.000 2.295 93 N HA 0.130 4.870 4.740 -0.000 0.000 0.293 93 N C -2.467 172.856 175.510 -0.311 0.000 1.040 93 N CA -1.812 51.128 53.050 -0.183 0.000 0.840 93 N CB 2.669 41.085 38.487 -0.118 0.000 1.468 93 N HN -0.317 nan 8.380 nan 0.000 0.478 94 P HA -0.092 nan 4.420 nan 0.000 0.216 94 P C 0.916 177.996 177.300 -0.366 0.000 1.153 94 P CA 1.453 64.170 63.100 -0.639 0.000 0.858 94 P CB 0.191 31.198 31.700 -1.155 0.000 0.789 95 A N -0.562 122.088 122.820 -0.283 0.000 2.178 95 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 95 A C 1.588 179.088 177.584 -0.140 0.000 1.157 95 A CA 1.570 53.513 52.037 -0.157 0.000 0.689 95 A CB -1.061 17.868 19.000 -0.118 0.000 0.787 95 A HN 0.108 nan 8.150 nan 0.000 0.465 96 D N -0.502 119.798 120.400 -0.167 0.000 2.348 96 D HA 0.124 4.764 4.640 -0.000 0.000 0.211 96 D C 0.362 176.536 176.300 -0.211 0.000 0.998 96 D CA 0.202 54.112 54.000 -0.150 0.000 0.873 96 D CB -0.030 40.700 40.800 -0.116 0.000 0.925 96 D HN 0.395 nan 8.370 nan 0.000 0.524 97 L N 2.815 123.851 121.223 -0.312 0.000 2.367 97 L HA 0.147 4.487 4.340 -0.000 0.000 0.275 97 L C -1.566 174.943 176.870 -0.603 0.000 1.129 97 L CA -1.336 53.161 54.840 -0.572 0.000 0.839 97 L CB 0.605 42.121 42.059 -0.905 0.000 1.133 97 L HN -0.205 nan 8.230 nan 0.000 0.453 98 P HA -0.072 nan 4.420 nan 0.000 0.249 98 P C 0.521 177.711 177.300 -0.183 0.000 1.686 98 P CA 0.197 63.125 63.100 -0.287 0.000 0.873 98 P CB -0.198 31.378 31.700 -0.207 0.000 1.828 99 W N 1.113 122.425 121.300 0.021 0.000 2.329 99 W HA -0.131 4.529 4.660 -0.000 0.000 0.324 99 W C 2.675 179.202 176.519 0.013 0.000 1.222 99 W CA 0.953 58.313 57.345 0.025 0.000 1.270 99 W CB -1.413 28.074 29.460 0.046 0.000 1.167 99 W HN 0.130 nan 8.180 nan 0.000 0.467 100 G N 0.540 109.493 108.800 0.255 0.000 2.469 100 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.219 100 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.219 100 G C 1.572 176.530 174.900 0.098 0.000 1.150 100 G CA 1.434 46.619 45.100 0.142 0.000 0.763 100 G HN 0.024 nan 8.290 nan 0.000 0.561 101 K N 0.663 121.106 120.400 0.070 0.000 1.985 101 K HA 0.032 4.352 4.320 -0.000 0.000 0.210 101 K C 2.625 179.260 176.600 0.059 0.000 1.047 101 K CA 1.097 57.409 56.287 0.041 0.000 0.932 101 K CB -0.781 31.722 32.500 0.006 0.000 0.716 101 K HN 0.367 nan 8.250 nan 0.000 0.439 102 L N -0.209 121.063 121.223 0.082 0.000 2.129 102 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 102 L C 1.228 178.166 176.870 0.113 0.000 1.087 102 L CA 1.366 56.267 54.840 0.102 0.000 0.757 102 L CB -0.525 41.632 42.059 0.164 0.000 0.896 102 L HN 0.673 nan 8.230 nan 0.000 0.434 103 G N -0.241 108.635 108.800 0.128 0.000 2.288 103 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.205 103 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.205 103 G C -0.338 174.627 174.900 0.109 0.000 1.071 103 G CA -0.220 44.941 45.100 0.100 0.000 0.788 103 G HN 0.055 nan 8.290 nan 0.000 0.491 104 V N 0.622 120.621 119.914 0.143 0.000 2.370 104 V HA 0.422 4.542 4.120 -0.000 0.000 0.283 104 V C 0.625 176.716 176.094 -0.005 0.000 1.023 104 V CA -0.275 62.068 62.300 0.073 0.000 0.857 104 V CB 1.643 33.509 31.823 0.072 0.000 0.985 104 V HN 0.323 nan 8.190 nan 0.000 0.443 105 D N 2.399 122.788 120.400 -0.019 0.000 2.394 105 D HA 0.067 4.707 4.640 -0.000 0.000 0.226 105 D C -0.312 175.773 176.300 -0.359 0.000 0.990 105 D CA 1.108 55.023 54.000 -0.143 0.000 0.902 105 D CB 0.580 41.330 40.800 -0.083 0.000 1.038 105 D HN 0.525 nan 8.370 nan 0.000 0.499 106 Y N 1.074 121.276 120.300 -0.163 0.000 2.334 106 Y HA 0.358 4.908 4.550 -0.000 0.000 0.336 106 Y C 0.037 175.735 175.900 -0.336 0.000 0.960 106 Y CA -0.710 57.271 58.100 -0.199 0.000 1.164 106 Y CB 1.748 40.119 38.460 -0.147 0.000 1.155 106 Y HN -0.373 nan 8.280 nan 0.000 0.478 107 V N 5.555 125.274 119.914 -0.325 0.000 2.439 107 V HA 0.337 4.457 4.120 -0.000 0.000 0.282 107 V C 0.097 175.999 176.094 -0.321 0.000 1.039 107 V CA -0.777 61.188 62.300 -0.559 0.000 0.913 107 V CB 1.485 32.761 31.823 -0.912 0.000 0.983 107 V HN 0.613 nan 8.190 nan 0.000 0.460 108 I N 3.815 124.233 120.570 -0.254 0.000 2.306 108 I HA 0.287 4.457 4.170 -0.000 0.000 0.288 108 I C 0.051 176.134 176.117 -0.057 0.000 1.036 108 I CA -0.470 60.770 61.300 -0.101 0.000 1.221 108 I CB 1.349 39.331 38.000 -0.031 0.000 1.385 108 I HN 0.580 nan 8.210 nan 0.000 0.472 109 E N 5.359 125.548 120.200 -0.018 0.000 1.941 109 E HA 0.136 4.486 4.350 -0.000 0.000 0.275 109 E C 0.084 176.783 176.600 0.166 0.000 1.113 109 E CA -0.175 56.293 56.400 0.112 0.000 0.878 109 E CB 0.414 30.228 29.700 0.190 0.000 1.070 109 E HN 0.539 nan 8.360 nan 0.000 0.399 110 S N 1.203 117.014 115.700 0.186 0.000 2.902 110 S HA 0.051 4.521 4.470 -0.000 0.000 0.250 110 S C 0.963 175.658 174.600 0.159 0.000 1.046 110 S CA 0.017 58.318 58.200 0.167 0.000 1.069 110 S CB -0.113 63.184 63.200 0.162 0.000 0.967 110 S HN 0.411 nan 8.310 nan 0.000 0.530 111 T N -2.315 112.337 114.554 0.163 0.000 3.035 111 T HA 0.433 4.783 4.350 -0.000 0.000 0.259 111 T C 1.848 176.543 174.700 -0.009 0.000 1.078 111 T CA 1.023 63.179 62.100 0.093 0.000 1.132 111 T CB -0.519 68.396 68.868 0.077 0.000 0.900 111 T HN 1.363 nan 8.240 nan 0.000 0.480 112 G N 1.101 109.888 108.800 -0.021 0.000 2.195 112 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.246 112 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.246 112 G C 0.744 175.553 174.900 -0.152 0.000 0.984 112 G CA 0.331 45.402 45.100 -0.047 0.000 0.633 112 G HN 0.534 nan 8.290 nan 0.000 0.525 113 L N -0.830 120.162 121.223 -0.385 0.000 2.375 113 L HA 0.352 4.692 4.340 -0.000 0.000 0.215 113 L C 0.992 177.459 176.870 -0.670 0.000 1.108 113 L CA 0.590 55.030 54.840 -0.667 0.000 0.830 113 L CB -0.021 41.368 42.059 -1.116 0.000 0.959 113 L HN 0.206 nan 8.230 nan 0.000 0.457 114 F N -1.159 118.850 119.950 0.100 0.000 2.798 114 F HA 0.171 4.698 4.527 -0.000 0.000 0.333 114 F C 1.698 177.557 175.800 0.099 0.000 1.324 114 F CA -0.663 57.396 58.000 0.099 0.000 1.183 114 F CB -0.717 38.360 39.000 0.128 0.000 1.132 114 F HN -0.128 nan 8.300 nan 0.000 0.521 115 T N -4.203 110.445 114.554 0.157 0.000 3.098 115 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 115 T C 0.408 175.184 174.700 0.126 0.000 1.145 115 T CA 0.349 62.524 62.100 0.126 0.000 1.092 115 T CB -0.246 68.664 68.868 0.070 0.000 0.908 115 T HN 0.172 nan 8.240 nan 0.000 0.526 116 D N 1.109 121.596 120.400 0.145 0.000 2.304 116 D HA 0.205 4.845 4.640 -0.000 0.000 0.250 116 D C 1.157 177.532 176.300 0.124 0.000 1.107 116 D CA -0.503 53.568 54.000 0.117 0.000 0.885 116 D CB 1.378 42.243 40.800 0.108 0.000 1.192 116 D HN 0.151 nan 8.370 nan 0.000 0.436 117 K N 3.036 123.495 120.400 0.098 0.000 2.044 117 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 117 K C 1.703 178.356 176.600 0.089 0.000 1.049 117 K CA 1.232 57.578 56.287 0.097 0.000 0.927 117 K CB -0.099 32.450 32.500 0.082 0.000 0.713 117 K HN 0.535 nan 8.250 nan 0.000 0.443 118 L N 0.830 122.096 121.223 0.072 0.000 2.056 118 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 118 L C 2.618 179.513 176.870 0.041 0.000 1.078 118 L CA 1.057 55.928 54.840 0.051 0.000 0.749 118 L CB -0.325 41.759 42.059 0.042 0.000 0.901 118 L HN 0.080 nan 8.230 nan 0.000 0.433 119 K N 0.146 120.587 120.400 0.069 0.000 2.148 119 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 119 K C 2.079 178.669 176.600 -0.016 0.000 1.050 119 K CA 1.362 57.682 56.287 0.055 0.000 0.942 119 K CB -0.240 32.381 32.500 0.200 0.000 0.724 119 K HN 0.291 nan 8.250 nan 0.000 0.446 120 A N 1.090 123.964 122.820 0.090 0.000 2.067 120 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 120 A C 1.778 179.438 177.584 0.127 0.000 1.156 120 A CA 0.716 52.845 52.037 0.153 0.000 0.683 120 A CB -0.132 19.007 19.000 0.231 0.000 0.808 120 A HN 0.267 nan 8.150 nan 0.000 0.455 121 E N -0.149 120.090 120.200 0.065 0.000 2.333 121 E HA -0.122 4.228 4.350 -0.000 0.000 0.198 121 E C 1.994 178.601 176.600 0.012 0.000 1.007 121 E CA 0.579 57.013 56.400 0.056 0.000 0.845 121 E CB -0.274 29.447 29.700 0.035 0.000 0.766 121 E HN 0.640 nan 8.360 nan 0.000 0.507 122 G N 1.363 110.112 108.800 -0.085 0.000 2.469 122 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 122 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 122 G C 1.274 176.115 174.900 -0.098 0.000 1.136 122 G CA 0.811 45.817 45.100 -0.156 0.000 0.759 122 G HN 0.363 nan 8.290 nan 0.000 0.562 123 H N 0.406 119.526 119.070 0.084 0.000 2.387 123 H HA -0.006 4.550 4.556 -0.000 0.000 0.299 123 H C 2.684 178.122 175.328 0.183 0.000 1.090 123 H CA 1.207 57.399 56.048 0.240 0.000 1.332 123 H CB -0.093 29.761 29.762 0.154 0.000 1.386 123 H HN 0.390 nan 8.280 nan 0.000 0.516 124 I N 0.713 121.396 120.570 0.189 0.000 2.252 124 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 124 I C 2.243 178.407 176.117 0.079 0.000 1.102 124 I CA 0.983 62.346 61.300 0.106 0.000 1.385 124 I CB -0.098 37.937 38.000 0.059 0.000 1.064 124 I HN -0.024 nan 8.210 nan 0.000 0.414 125 K N 1.172 121.603 120.400 0.051 0.000 2.280 125 K HA -0.048 4.272 4.320 -0.000 0.000 0.202 125 K C 1.784 178.404 176.600 0.033 0.000 1.047 125 K CA 0.942 57.240 56.287 0.019 0.000 0.942 125 K CB -0.764 31.728 32.500 -0.014 0.000 0.739 125 K HN 0.371 nan 8.250 nan 0.000 0.457 126 G N -1.526 107.324 108.800 0.084 0.000 2.985 126 G HA2 0.252 4.212 3.960 -0.000 0.000 0.209 126 G HA3 0.252 4.212 3.960 -0.000 0.000 0.209 126 G C 0.703 175.694 174.900 0.151 0.000 1.165 126 G CA 0.344 45.495 45.100 0.086 0.000 0.776 126 G HN 0.368 nan 8.290 nan 0.000 0.541 127 G N -1.792 107.104 108.800 0.159 0.000 2.159 127 G HA2 0.245 4.205 3.960 -0.000 0.000 0.170 127 G HA3 0.245 4.205 3.960 -0.000 0.000 0.170 127 G C 0.225 175.220 174.900 0.157 0.000 1.007 127 G CA -0.012 45.176 45.100 0.146 0.000 0.672 127 G HN 1.174 nan 8.290 nan 0.000 0.507 128 A N -0.131 122.783 122.820 0.157 0.000 2.312 128 A HA 0.853 5.173 4.320 -0.000 0.000 0.328 128 A C 1.011 178.580 177.584 -0.025 0.000 1.158 128 A CA 0.550 52.607 52.037 0.033 0.000 0.821 128 A CB 1.347 20.309 19.000 -0.063 0.000 1.170 128 A HN 0.285 nan 8.150 nan 0.000 0.490 129 K N 0.485 120.809 120.400 -0.127 0.000 1.995 129 K HA 0.028 4.348 4.320 -0.000 0.000 0.207 129 K C 0.018 176.547 176.600 -0.119 0.000 1.041 129 K CA 1.002 57.208 56.287 -0.136 0.000 0.942 129 K CB -0.069 32.275 32.500 -0.260 0.000 0.731 129 K HN 0.582 nan 8.250 nan 0.000 0.439 130 K N 0.781 120.985 120.400 -0.326 0.000 2.328 130 K HA 0.397 4.717 4.320 -0.000 0.000 0.246 130 K C -1.211 175.315 176.600 -0.123 0.000 0.955 130 K CA -0.799 55.376 56.287 -0.186 0.000 0.817 130 K CB 2.534 34.879 32.500 -0.258 0.000 1.208 130 K HN -0.088 nan 8.250 nan 0.000 0.432 131 V N 1.576 121.481 119.914 -0.015 0.000 2.577 131 V HA 0.331 4.451 4.120 -0.000 0.000 0.303 131 V C -0.769 175.333 176.094 0.012 0.000 1.042 131 V CA -0.967 61.313 62.300 -0.033 0.000 0.872 131 V CB 2.203 34.045 31.823 0.031 0.000 0.998 131 V HN 0.435 nan 8.190 nan 0.000 0.423 132 V N 6.196 126.102 119.914 -0.014 0.000 2.334 132 V HA 0.479 4.599 4.120 -0.000 0.000 0.281 132 V C -0.053 176.059 176.094 0.030 0.000 1.016 132 V CA -0.400 61.903 62.300 0.005 0.000 0.832 132 V CB 1.553 33.362 31.823 -0.023 0.000 0.999 132 V HN 0.679 nan 8.190 nan 0.000 0.439 133 I N 4.246 124.857 120.570 0.068 0.000 2.337 133 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 133 I C 1.186 177.381 176.117 0.131 0.000 1.046 133 I CA 0.029 61.395 61.300 0.109 0.000 1.324 133 I CB 1.600 39.675 38.000 0.125 0.000 1.409 133 I HN 0.721 nan 8.210 nan 0.000 0.494 134 S N 5.449 121.248 115.700 0.165 0.000 3.227 134 S HA 0.564 5.034 4.470 -0.000 0.000 0.249 134 S C 0.133 174.883 174.600 0.249 0.000 1.322 134 S CA -0.152 58.216 58.200 0.279 0.000 1.253 134 S CB -0.464 62.903 63.200 0.278 0.000 1.076 134 S HN 0.805 nan 8.310 nan 0.000 0.471 135 A N 0.807 123.743 122.820 0.193 0.000 2.489 135 A HA 0.631 4.951 4.320 -0.000 0.000 0.293 135 A C -3.428 174.209 177.584 0.089 0.000 1.004 135 A CA -1.381 50.712 52.037 0.095 0.000 0.626 135 A CB -0.121 18.906 19.000 0.044 0.000 1.345 135 A HN 0.278 nan 8.150 nan 0.000 0.447 136 P HA 0.402 nan 4.420 nan 0.000 0.265 136 P C -0.285 177.044 177.300 0.048 0.000 1.222 136 P CA 0.704 63.830 63.100 0.044 0.000 0.767 136 P CB 0.832 32.544 31.700 0.020 0.000 0.801 137 A N 3.543 126.396 122.820 0.055 0.000 2.304 137 A HA 0.627 4.947 4.320 -0.000 0.000 0.301 137 A C 0.483 178.098 177.584 0.052 0.000 1.132 137 A CA -0.181 51.895 52.037 0.065 0.000 0.819 137 A CB 0.441 19.488 19.000 0.078 0.000 1.094 137 A HN 0.526 nan 8.150 nan 0.000 0.492 138 S N 0.153 115.887 115.700 0.057 0.000 2.767 138 S HA 0.738 5.208 4.470 -0.000 0.000 0.300 138 S C 0.810 175.443 174.600 0.054 0.000 1.123 138 S CA -0.004 58.225 58.200 0.047 0.000 0.992 138 S CB 1.128 64.353 63.200 0.042 0.000 1.138 138 S HN 2.548 nan 8.310 nan 0.000 0.550 139 G N -0.617 108.210 108.800 0.046 0.000 2.136 139 G HA2 0.240 4.200 3.960 -0.000 0.000 0.242 139 G HA3 0.240 4.200 3.960 -0.000 0.000 0.242 139 G C 1.004 175.934 174.900 0.049 0.000 0.989 139 G CA 0.228 45.357 45.100 0.048 0.000 0.682 139 G HN 2.356 nan 8.290 nan 0.000 0.522 140 G N -1.043 107.783 108.800 0.043 0.000 2.367 140 G HA2 0.275 4.235 3.960 -0.000 0.000 0.295 140 G HA3 0.275 4.235 3.960 -0.000 0.000 0.295 140 G C 0.629 175.559 174.900 0.051 0.000 1.019 140 G CA 1.059 46.184 45.100 0.042 0.000 1.224 140 G HN 2.220 nan 8.290 nan 0.000 0.510 141 A N -0.041 122.808 122.820 0.048 0.000 2.252 141 A HA 0.851 5.171 4.320 -0.000 0.000 0.305 141 A C 0.654 178.242 177.584 0.006 0.000 1.097 141 A CA -0.224 51.844 52.037 0.052 0.000 0.849 141 A CB 0.715 19.753 19.000 0.064 0.000 1.142 141 A HN 0.855 nan 8.150 nan 0.000 0.499 142 K N 1.024 121.404 120.400 -0.033 0.000 2.310 142 K HA 0.294 4.614 4.320 -0.000 0.000 0.290 142 K C -0.636 175.908 176.600 -0.095 0.000 1.077 142 K CA 0.394 56.585 56.287 -0.160 0.000 0.922 142 K CB -0.431 31.824 32.500 -0.407 0.000 1.057 142 K HN 0.527 nan 8.250 nan 0.000 0.479 143 T N 6.089 120.597 114.554 -0.078 0.000 2.729 143 T HA 0.395 4.745 4.350 -0.000 0.000 0.296 143 T C 0.147 174.802 174.700 -0.075 0.000 0.928 143 T CA -0.280 61.790 62.100 -0.051 0.000 1.045 143 T CB -0.037 68.814 68.868 -0.029 0.000 0.902 143 T HN 0.439 nan 8.240 nan 0.000 0.500 144 I N 3.039 123.563 120.570 -0.077 0.000 2.498 144 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 144 I C -0.625 175.420 176.117 -0.119 0.000 1.032 144 I CA -1.134 60.100 61.300 -0.111 0.000 1.073 144 I CB 2.284 40.214 38.000 -0.117 0.000 1.251 144 I HN 0.252 nan 8.210 nan 0.000 0.426 145 V N 6.610 126.438 119.914 -0.143 0.000 2.325 145 V HA 0.293 4.413 4.120 -0.000 0.000 0.280 145 V C 0.348 176.328 176.094 -0.191 0.000 1.016 145 V CA -0.736 61.479 62.300 -0.141 0.000 0.818 145 V CB 1.318 33.074 31.823 -0.110 0.000 1.019 145 V HN 0.630 nan 8.190 nan 0.000 0.434 146 M N 3.355 122.833 119.600 -0.204 0.000 2.286 146 M HA 0.131 4.611 4.480 -0.000 0.000 0.365 146 M C 1.448 177.630 176.300 -0.197 0.000 1.443 146 M CA 1.576 56.736 55.300 -0.234 0.000 0.951 146 M CB -0.743 31.728 32.600 -0.216 0.000 1.961 146 M HN 1.040 nan 8.290 nan 0.000 0.468 147 G N 2.685 111.360 108.800 -0.210 0.000 2.175 147 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.244 147 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.244 147 G C 0.426 175.165 174.900 -0.267 0.000 0.982 147 G CA 0.170 45.171 45.100 -0.165 0.000 0.641 147 G HN 0.563 nan 8.290 nan 0.000 0.527 148 V N -0.055 119.668 119.914 -0.319 0.000 3.159 148 V HA 0.261 4.381 4.120 -0.000 0.000 0.234 148 V C 1.192 177.088 176.094 -0.330 0.000 1.313 148 V CA 1.509 63.532 62.300 -0.462 0.000 1.271 148 V CB 0.617 32.238 31.823 -0.335 0.000 1.053 148 V HN 0.748 nan 8.190 nan 0.000 0.476 149 N N 0.104 118.588 118.700 -0.360 0.000 2.228 149 N HA -0.052 4.688 4.740 -0.000 0.000 0.237 149 N C 1.326 176.458 175.510 -0.631 0.000 1.382 149 N CA 0.317 53.004 53.050 -0.606 0.000 0.787 149 N CB -0.342 37.942 38.487 -0.338 0.000 1.320 149 N HN 0.413 nan 8.380 nan 0.000 0.507 150 Q N 1.583 121.104 119.800 -0.465 0.000 2.234 150 Q HA -0.256 4.084 4.340 -0.000 0.000 0.206 150 Q C 1.115 177.036 176.000 -0.132 0.000 0.980 150 Q CA 2.195 57.764 55.803 -0.389 0.000 0.869 150 Q CB -1.201 27.074 28.738 -0.772 0.000 0.912 150 Q HN 0.776 nan 8.270 nan 0.000 0.436 151 H N 0.510 119.611 119.070 0.052 0.000 2.457 151 H HA 0.046 4.602 4.556 -0.000 0.000 0.297 151 H C 1.165 176.624 175.328 0.219 0.000 1.092 151 H CA 1.409 57.583 56.048 0.209 0.000 1.309 151 H CB -0.488 29.343 29.762 0.116 0.000 1.382 151 H HN 0.437 nan 8.280 nan 0.000 0.535 152 E N 0.025 120.232 120.200 0.012 0.000 2.515 152 E HA -0.124 4.226 4.350 -0.000 0.000 0.201 152 E C -0.341 176.421 176.600 0.270 0.000 1.071 152 E CA -0.043 56.454 56.400 0.162 0.000 0.880 152 E CB -0.130 29.580 29.700 0.016 0.000 0.828 152 E HN 0.507 nan 8.360 nan 0.000 0.540 153 Y N 1.440 121.856 120.300 0.193 0.000 2.511 153 Y HA 0.012 4.562 4.550 -0.000 0.000 0.332 153 Y C -0.111 175.940 175.900 0.250 0.000 1.177 153 Y CA -0.496 57.772 58.100 0.280 0.000 1.422 153 Y CB 0.927 39.551 38.460 0.273 0.000 1.271 153 Y HN -0.294 nan 8.280 nan 0.000 0.550 154 S N 7.933 123.368 115.700 -0.443 0.000 2.667 154 S HA 0.406 4.876 4.470 -0.000 0.000 0.304 154 S C -2.054 171.953 174.600 -0.990 0.000 1.135 154 S CA -1.646 56.133 58.200 -0.701 0.000 1.125 154 S CB 1.111 63.879 63.200 -0.720 0.000 0.996 154 S HN 0.594 nan 8.310 nan 0.000 0.474 155 P HA -0.053 nan 4.420 nan 0.000 0.220 155 P C 1.050 178.124 177.300 -0.377 0.000 1.144 155 P CA 1.165 63.936 63.100 -0.548 0.000 0.800 155 P CB 0.217 31.761 31.700 -0.260 0.000 0.772 156 A N -1.762 120.877 122.820 -0.301 0.000 1.924 156 A HA 0.024 4.344 4.320 -0.000 0.000 0.211 156 A C 2.225 179.797 177.584 -0.020 0.000 1.198 156 A CA 1.357 53.326 52.037 -0.113 0.000 0.657 156 A CB -0.849 18.090 19.000 -0.102 0.000 0.852 156 A HN 0.062 nan 8.150 nan 0.000 0.454 157 S N -0.465 115.100 115.700 -0.225 0.000 2.341 157 S HA 0.031 4.501 4.470 -0.000 0.000 0.216 157 S C 0.389 174.989 174.600 0.000 0.000 1.034 157 S CA 0.139 58.230 58.200 -0.181 0.000 0.964 157 S CB -0.457 62.471 63.200 -0.455 0.000 0.882 157 S HN 0.724 nan 8.310 nan 0.000 0.469 158 H N 0.878 119.932 119.070 -0.027 0.000 3.086 158 H HA 0.196 4.752 4.556 -0.000 0.000 0.265 158 H C 0.244 175.564 175.328 -0.014 0.000 1.092 158 H CA -0.032 56.047 56.048 0.052 0.000 1.487 158 H CB 0.334 30.158 29.762 0.103 0.000 1.514 158 H HN 0.358 nan 8.280 nan 0.000 0.497 159 H N 1.298 120.499 119.070 0.219 0.000 3.058 159 H HA 0.209 4.765 4.556 -0.000 0.000 0.258 159 H C -0.228 175.178 175.328 0.129 0.000 1.015 159 H CA 0.059 56.197 56.048 0.150 0.000 1.210 159 H CB 1.092 30.898 29.762 0.073 0.000 1.481 159 H HN 0.297 nan 8.280 nan 0.000 0.492 160 V N 2.275 122.332 119.914 0.238 0.000 2.340 160 V HA 0.272 4.392 4.120 -0.000 0.000 0.277 160 V C -0.530 175.642 176.094 0.129 0.000 1.017 160 V CA -0.740 61.656 62.300 0.161 0.000 0.820 160 V CB 1.479 33.391 31.823 0.149 0.000 1.028 160 V HN -0.046 nan 8.190 nan 0.000 0.436 161 V N 2.891 122.863 119.914 0.097 0.000 2.617 161 V HA 0.644 4.764 4.120 -0.000 0.000 0.298 161 V C 0.380 176.493 176.094 0.031 0.000 1.048 161 V CA -0.343 61.986 62.300 0.048 0.000 0.964 161 V CB 1.988 33.816 31.823 0.007 0.000 1.004 161 V HN 0.759 nan 8.190 nan 0.000 0.466 162 S N 2.084 117.793 115.700 0.015 0.000 2.502 162 S HA 0.299 4.769 4.470 -0.000 0.000 0.304 162 S C 0.385 174.993 174.600 0.014 0.000 1.097 162 S CA -0.730 57.490 58.200 0.033 0.000 1.045 162 S CB 0.816 64.041 63.200 0.042 0.000 1.019 162 S HN 0.862 nan 8.310 nan 0.000 0.481 163 N N 3.560 122.281 118.700 0.036 0.000 2.375 163 N HA 0.260 5.000 4.740 -0.000 0.000 0.220 163 N C 0.705 176.282 175.510 0.111 0.000 1.170 163 N CA 0.452 53.501 53.050 -0.002 0.000 0.833 163 N CB -0.316 38.103 38.487 -0.115 0.000 1.069 163 N HN 0.911 nan 8.380 nan 0.000 0.479 164 A N 0.318 123.205 122.820 0.113 0.000 6.204 164 A HA -0.247 4.073 4.320 -0.000 0.000 0.272 164 A C 0.279 178.000 177.584 0.228 0.000 2.040 164 A CA 0.850 52.961 52.037 0.123 0.000 0.717 164 A CB -1.778 17.264 19.000 0.070 0.000 1.126 164 A HN 0.651 nan 8.150 nan 0.000 0.378 165 S N -1.917 113.865 115.700 0.137 0.000 2.739 165 S HA 0.540 5.010 4.470 -0.000 0.000 0.306 165 S C 1.397 176.035 174.600 0.064 0.000 1.115 165 S CA 0.143 58.350 58.200 0.012 0.000 0.985 165 S CB 0.949 64.125 63.200 -0.040 0.000 1.133 165 S HN 2.310 nan 8.310 nan 0.000 0.541 166 C N -0.138 119.095 119.300 -0.112 0.000 2.429 166 C HA -0.008 4.452 4.460 -0.000 0.000 0.277 166 C C 2.555 177.562 174.990 0.028 0.000 1.262 166 C CA 1.229 60.320 59.018 0.122 0.000 1.733 166 C CB -2.306 25.552 27.740 0.197 0.000 2.010 166 C HN 0.901 nan 8.230 nan 0.000 0.483 167 T N 1.232 115.804 114.554 0.030 0.000 2.867 167 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 167 T C 1.839 176.431 174.700 -0.180 0.000 1.057 167 T CA 2.212 64.218 62.100 -0.155 0.000 1.136 167 T CB -0.586 68.296 68.868 0.024 0.000 0.874 167 T HN 0.705 nan 8.240 nan 0.000 0.466 168 T N 2.291 116.802 114.554 -0.071 0.000 2.821 168 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 168 T C 1.858 176.518 174.700 -0.066 0.000 1.046 168 T CA 0.709 62.776 62.100 -0.055 0.000 1.139 168 T CB -0.276 68.586 68.868 -0.009 0.000 0.871 168 T HN 0.413 nan 8.240 nan 0.000 0.454 169 N N 0.320 119.005 118.700 -0.025 0.000 2.573 169 N HA -0.050 4.690 4.740 -0.000 0.000 0.187 169 N C 1.830 177.274 175.510 -0.110 0.000 1.107 169 N CA 0.544 53.576 53.050 -0.029 0.000 0.918 169 N CB -0.084 38.448 38.487 0.076 0.000 0.966 169 N HN 0.413 nan 8.380 nan 0.000 0.448 170 C N -0.538 118.618 119.300 -0.241 0.000 2.535 170 C HA 0.230 4.690 4.460 -0.000 0.000 0.310 170 C C 2.365 177.230 174.990 -0.207 0.000 1.344 170 C CA -0.294 58.545 59.018 -0.299 0.000 1.831 170 C CB -0.823 26.488 27.740 -0.715 0.000 2.284 170 C HN 0.267 nan 8.230 nan 0.000 0.523 171 L N 2.209 123.315 121.223 -0.195 0.000 2.095 171 L HA 0.322 4.662 4.340 -0.000 0.000 0.204 171 L C 2.660 179.465 176.870 -0.109 0.000 1.080 171 L CA 2.310 57.065 54.840 -0.142 0.000 0.759 171 L CB -0.960 41.025 42.059 -0.124 0.000 0.914 171 L HN 0.346 nan 8.230 nan 0.000 0.439 172 A N 0.429 123.195 122.820 -0.091 0.000 1.873 172 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 172 A C 0.077 177.638 177.584 -0.037 0.000 1.193 172 A CA 2.264 54.264 52.037 -0.062 0.000 0.629 172 A CB -2.116 16.844 19.000 -0.066 0.000 0.826 172 A HN 0.420 nan 8.150 nan 0.000 0.447 173 P HA -0.143 nan 4.420 nan 0.000 0.216 173 P C 1.373 178.672 177.300 -0.003 0.000 1.150 173 P CA 0.940 64.029 63.100 -0.018 0.000 0.837 173 P CB -0.071 31.602 31.700 -0.045 0.000 0.786 174 I N -1.118 119.412 120.570 -0.067 0.000 2.179 174 I HA -0.155 4.015 4.170 -0.000 0.000 0.242 174 I C 2.233 178.271 176.117 -0.131 0.000 1.088 174 I CA 1.569 62.793 61.300 -0.127 0.000 1.357 174 I CB -1.515 36.384 38.000 -0.168 0.000 1.051 174 I HN -0.129 nan 8.210 nan 0.000 0.409 175 V N 0.604 120.452 119.914 -0.110 0.000 2.407 175 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 175 V C 2.569 178.661 176.094 -0.002 0.000 1.055 175 V CA 2.045 64.284 62.300 -0.101 0.000 1.049 175 V CB -1.084 30.693 31.823 -0.077 0.000 0.662 175 V HN 0.447 nan 8.190 nan 0.000 0.455 176 H N 0.837 119.880 119.070 -0.046 0.000 2.270 176 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 176 H C 2.248 177.611 175.328 0.058 0.000 1.077 176 H CA 2.567 58.624 56.048 0.015 0.000 1.294 176 H CB -0.362 29.419 29.762 0.033 0.000 1.371 176 H HN 0.269 nan 8.280 nan 0.000 0.491 177 V N -0.391 119.544 119.914 0.035 0.000 2.515 177 V HA -0.137 3.983 4.120 -0.000 0.000 0.250 177 V C 2.311 178.421 176.094 0.026 0.000 1.058 177 V CA 1.793 64.109 62.300 0.026 0.000 1.064 177 V CB -0.819 31.007 31.823 0.006 0.000 0.675 177 V HN 0.441 nan 8.190 nan 0.000 0.461 178 L N 1.330 122.535 121.223 -0.030 0.000 2.083 178 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 178 L C 2.931 179.880 176.870 0.131 0.000 1.083 178 L CA 2.257 57.113 54.840 0.027 0.000 0.752 178 L CB -0.803 41.172 42.059 -0.141 0.000 0.899 178 L HN 0.697 nan 8.230 nan 0.000 0.433 179 T N -3.341 111.231 114.554 0.032 0.000 2.852 179 T HA -0.182 4.168 4.350 -0.000 0.000 0.256 179 T C 1.873 176.561 174.700 -0.021 0.000 1.038 179 T CA 0.690 62.803 62.100 0.021 0.000 1.141 179 T CB -0.168 68.699 68.868 -0.002 0.000 0.869 179 T HN 0.111 nan 8.240 nan 0.000 0.439 180 K N 0.945 121.283 120.400 -0.104 0.000 2.152 180 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 180 K C 1.692 178.254 176.600 -0.063 0.000 1.048 180 K CA 1.239 57.437 56.287 -0.148 0.000 0.933 180 K CB 0.005 32.319 32.500 -0.309 0.000 0.721 180 K HN 0.238 nan 8.250 nan 0.000 0.447 181 E N 0.936 121.168 120.200 0.052 0.000 2.445 181 E HA -0.008 4.342 4.350 -0.000 0.000 0.189 181 E C -0.356 176.174 176.600 -0.117 0.000 1.069 181 E CA 0.038 56.489 56.400 0.085 0.000 0.871 181 E CB -0.022 29.905 29.700 0.377 0.000 0.991 181 E HN 0.325 nan 8.360 nan 0.000 0.481 182 N N -0.026 118.626 118.700 -0.080 0.000 2.714 182 N HA -0.219 4.521 4.740 -0.000 0.000 0.250 182 N C 0.319 175.702 175.510 -0.212 0.000 1.117 182 N CA 0.607 53.570 53.050 -0.146 0.000 0.719 182 N CB -1.572 36.802 38.487 -0.189 0.000 1.081 182 N HN 0.215 nan 8.380 nan 0.000 0.557 183 F N 0.693 120.665 119.950 0.037 0.000 2.473 183 F HA 0.178 4.705 4.527 -0.000 0.000 0.294 183 F C 1.991 177.867 175.800 0.126 0.000 1.103 183 F CA 1.105 59.158 58.000 0.088 0.000 1.442 183 F CB 0.033 39.104 39.000 0.118 0.000 1.097 183 F HN 0.210 nan 8.300 nan 0.000 0.547 184 G N 1.746 110.703 108.800 0.262 0.000 3.051 184 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.686 184 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.686 184 G C -0.775 174.285 174.900 0.266 0.000 1.461 184 G CA -0.283 44.932 45.100 0.192 0.000 1.129 184 G HN 0.410 nan 8.290 nan 0.000 0.601 185 I N 1.422 122.112 120.570 0.199 0.000 2.411 185 I HA 0.446 4.616 4.170 -0.000 0.000 0.284 185 I C 1.064 177.278 176.117 0.161 0.000 1.012 185 I CA -0.772 60.681 61.300 0.254 0.000 1.119 185 I CB 1.186 39.287 38.000 0.169 0.000 1.261 185 I HN 0.941 nan 8.210 nan 0.000 0.448 186 E N 4.736 125.030 120.200 0.157 0.000 2.008 186 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 186 E C -0.165 176.488 176.600 0.088 0.000 0.986 186 E CA 1.309 57.769 56.400 0.100 0.000 0.807 186 E CB 0.276 30.024 29.700 0.080 0.000 0.766 186 E HN 0.695 nan 8.360 nan 0.000 0.450 187 T N -1.270 113.344 114.554 0.099 0.000 2.971 187 T HA 0.704 5.054 4.350 -0.000 0.000 0.304 187 T C -0.319 174.442 174.700 0.100 0.000 1.038 187 T CA -0.555 61.594 62.100 0.083 0.000 1.007 187 T CB 1.832 70.741 68.868 0.069 0.000 1.055 187 T HN 0.234 nan 8.240 nan 0.000 0.451 188 G N 1.599 110.448 108.800 0.081 0.000 2.638 188 G HA2 0.651 4.611 3.960 -0.000 0.000 0.302 188 G HA3 0.651 4.611 3.960 -0.000 0.000 0.302 188 G C -2.036 172.889 174.900 0.042 0.000 1.365 188 G CA -0.801 44.347 45.100 0.080 0.000 0.987 188 G HN 0.666 nan 8.290 nan 0.000 0.495 189 L N 1.403 122.647 121.223 0.035 0.000 2.410 189 L HA 0.832 5.172 4.340 -0.000 0.000 0.270 189 L C -0.113 176.770 176.870 0.022 0.000 0.983 189 L CA -0.849 54.007 54.840 0.027 0.000 0.822 189 L CB 1.928 44.011 42.059 0.040 0.000 1.285 189 L HN 0.839 nan 8.230 nan 0.000 0.409 190 M N 1.124 120.733 119.600 0.016 0.000 2.572 190 M HA 0.871 5.351 4.480 -0.000 0.000 0.299 190 M C -0.856 175.465 176.300 0.034 0.000 1.205 190 M CA -0.153 55.157 55.300 0.016 0.000 0.876 190 M CB 2.311 34.906 32.600 -0.009 0.000 1.728 190 M HN 0.305 nan 8.290 nan 0.000 0.458 191 T N 0.853 115.442 114.554 0.058 0.000 2.876 191 T HA 0.693 5.043 4.350 -0.000 0.000 0.289 191 T C -1.202 173.562 174.700 0.106 0.000 1.014 191 T CA -0.616 61.550 62.100 0.110 0.000 0.986 191 T CB 1.795 70.779 68.868 0.194 0.000 1.021 191 T HN 0.827 nan 8.240 nan 0.000 0.458 192 T N 2.736 117.373 114.554 0.138 0.000 2.847 192 T HA 0.530 4.880 4.350 -0.000 0.000 0.291 192 T C -0.659 174.163 174.700 0.203 0.000 0.998 192 T CA -0.624 61.572 62.100 0.159 0.000 0.967 192 T CB -0.054 68.943 68.868 0.214 0.000 0.954 192 T HN 0.320 nan 8.240 nan 0.000 0.441 193 I N 6.648 127.296 120.570 0.130 0.000 2.329 193 I HA 0.263 4.433 4.170 -0.000 0.000 0.295 193 I C 0.753 176.938 176.117 0.114 0.000 1.109 193 I CA -0.118 61.255 61.300 0.121 0.000 1.297 193 I CB -0.135 37.869 38.000 0.007 0.000 1.433 193 I HN 0.565 nan 8.210 nan 0.000 0.509 194 H N 4.586 123.684 119.070 0.047 0.000 2.472 194 H HA 0.447 5.003 4.556 -0.000 0.000 0.338 194 H C -0.174 175.142 175.328 -0.020 0.000 1.133 194 H CA -0.471 55.578 56.048 0.001 0.000 1.216 194 H CB 1.641 31.431 29.762 0.047 0.000 1.497 194 H HN 0.437 nan 8.280 nan 0.000 0.500 195 S N 2.437 118.017 115.700 -0.199 0.000 2.600 195 S HA 0.069 4.539 4.470 -0.000 0.000 0.265 195 S C -0.538 174.099 174.600 0.062 0.000 1.325 195 S CA -0.503 57.583 58.200 -0.190 0.000 1.002 195 S CB 0.118 63.122 63.200 -0.327 0.000 0.921 195 S HN 0.453 nan 8.310 nan 0.000 0.554 196 Y N 0.173 120.531 120.300 0.096 0.000 2.299 196 Y HA 0.639 5.189 4.550 -0.000 0.000 0.335 196 Y C 0.716 176.675 175.900 0.099 0.000 1.287 196 Y CA -1.112 57.054 58.100 0.109 0.000 1.424 196 Y CB -0.592 37.910 38.460 0.070 0.000 1.326 196 Y HN 0.632 nan 8.280 nan 0.000 0.567 197 T N -2.998 111.775 114.554 0.365 0.000 2.742 197 T HA 0.667 5.017 4.350 -0.000 0.000 0.282 197 T C 0.981 175.770 174.700 0.149 0.000 1.025 197 T CA -0.583 61.662 62.100 0.242 0.000 1.020 197 T CB 1.084 70.060 68.868 0.179 0.000 1.317 197 T HN 0.879 nan 8.240 nan 0.000 0.538 198 A N 0.582 123.467 122.820 0.109 0.000 2.024 198 A HA 0.013 4.332 4.320 -0.000 0.000 0.220 198 A C 2.230 179.838 177.584 0.040 0.000 1.164 198 A CA 2.136 54.212 52.037 0.065 0.000 0.643 198 A CB -1.690 17.347 19.000 0.062 0.000 0.806 198 A HN 1.121 nan 8.150 nan 0.000 0.451 199 T N -2.301 112.280 114.554 0.044 0.000 3.160 199 T HA 0.130 4.480 4.350 -0.000 0.000 0.257 199 T C 0.745 175.457 174.700 0.020 0.000 1.147 199 T CA 0.249 62.365 62.100 0.027 0.000 1.064 199 T CB -0.177 68.705 68.868 0.023 0.000 0.949 199 T HN 0.598 nan 8.240 nan 0.000 0.526 200 Q N 0.693 120.503 119.800 0.016 0.000 2.180 200 Q HA 0.492 4.832 4.340 -0.000 0.000 0.241 200 Q C -0.475 175.495 176.000 -0.049 0.000 0.970 200 Q CA -1.048 54.751 55.803 -0.008 0.000 0.919 200 Q CB 0.944 29.683 28.738 0.002 0.000 1.222 200 Q HN 0.093 nan 8.270 nan 0.000 0.482 201 K N 0.875 121.242 120.400 -0.056 0.000 2.207 201 K HA 0.197 4.517 4.320 -0.000 0.000 0.255 201 K C 0.811 177.352 176.600 -0.098 0.000 0.941 201 K CA -0.246 56.002 56.287 -0.064 0.000 0.825 201 K CB 1.522 34.000 32.500 -0.037 0.000 1.119 201 K HN 0.812 nan 8.250 nan 0.000 0.430 202 T N -2.051 112.445 114.554 -0.097 0.000 2.746 202 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 202 T C 1.197 175.857 174.700 -0.066 0.000 1.039 202 T CA 0.967 63.006 62.100 -0.103 0.000 1.142 202 T CB -0.339 68.483 68.868 -0.077 0.000 0.866 202 T HN 0.423 nan 8.240 nan 0.000 0.444 203 V N -1.320 118.566 119.914 -0.047 0.000 3.074 203 V HA 0.601 4.721 4.120 -0.000 0.000 0.314 203 V C -1.383 174.694 176.094 -0.030 0.000 1.117 203 V CA -1.701 60.579 62.300 -0.033 0.000 1.014 203 V CB 1.508 33.315 31.823 -0.027 0.000 1.057 203 V HN -0.001 nan 8.190 nan 0.000 0.438 204 D N 2.078 122.463 120.400 -0.025 0.000 2.554 204 D HA 0.457 5.097 4.640 -0.000 0.000 0.251 204 D C 0.542 176.822 176.300 -0.033 0.000 1.213 204 D CA 1.819 55.803 54.000 -0.027 0.000 0.900 204 D CB 0.488 41.271 40.800 -0.029 0.000 1.135 204 D HN 1.086 nan 8.370 nan 0.000 0.522 205 G N 0.606 109.387 108.800 -0.032 0.000 3.183 205 G HA2 0.543 4.503 3.960 -0.000 0.000 0.247 205 G HA3 0.543 4.503 3.960 -0.000 0.000 0.247 205 G C -0.918 173.961 174.900 -0.035 0.000 1.211 205 G CA -0.552 44.529 45.100 -0.032 0.000 0.835 205 G HN 0.327 nan 8.290 nan 0.000 0.604 206 V N 0.498 120.397 119.914 -0.024 0.000 2.539 206 V HA 0.638 4.758 4.120 -0.000 0.000 0.292 206 V C 0.267 176.367 176.094 0.010 0.000 1.045 206 V CA -0.035 62.255 62.300 -0.017 0.000 0.945 206 V CB 1.373 33.188 31.823 -0.013 0.000 0.993 206 V HN 0.851 nan 8.190 nan 0.000 0.464 207 S N 3.772 119.493 115.700 0.036 0.000 2.777 207 S HA 0.299 4.769 4.470 -0.000 0.000 0.140 207 S C 0.519 175.208 174.600 0.148 0.000 1.233 207 S CA -0.540 57.704 58.200 0.074 0.000 1.157 207 S CB -0.025 63.221 63.200 0.077 0.000 1.600 207 S HN 0.554 nan 8.310 nan 0.000 0.432 208 L N 2.067 123.369 121.223 0.131 0.000 2.187 208 L HA -0.117 4.223 4.340 -0.000 0.000 0.213 208 L C 2.553 179.553 176.870 0.216 0.000 1.100 208 L CA 1.252 56.214 54.840 0.203 0.000 0.765 208 L CB -0.317 41.820 42.059 0.129 0.000 0.904 208 L HN 0.509 nan 8.230 nan 0.000 0.437 209 K N -0.271 120.203 120.400 0.124 0.000 1.980 209 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 209 K C 0.485 177.106 176.600 0.033 0.000 1.043 209 K CA 0.965 57.286 56.287 0.056 0.000 0.938 209 K CB -0.072 32.445 32.500 0.029 0.000 0.724 209 K HN 0.080 nan 8.250 nan 0.000 0.438 210 D N -1.039 119.408 120.400 0.078 0.000 2.381 210 D HA 0.049 4.689 4.640 -0.000 0.000 0.235 210 D C 0.232 176.665 176.300 0.222 0.000 1.068 210 D CA -0.523 53.517 54.000 0.066 0.000 0.832 210 D CB 0.580 41.398 40.800 0.030 0.000 1.101 210 D HN -0.005 nan 8.370 nan 0.000 0.515 211 W N 3.546 124.839 121.300 -0.012 0.000 2.354 211 W HA -0.070 4.590 4.660 -0.000 0.000 0.315 211 W C 1.974 178.490 176.519 -0.006 0.000 1.206 211 W CA 0.569 57.909 57.345 -0.008 0.000 1.290 211 W CB -0.530 28.927 29.460 -0.006 0.000 1.152 211 W HN 0.515 nan 8.180 nan 0.000 0.489 212 R N -0.669 119.972 120.500 0.235 0.000 2.081 212 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 212 R C 2.339 178.695 176.300 0.094 0.000 1.131 212 R CA 1.505 57.684 56.100 0.132 0.000 0.960 212 R CB -1.534 28.819 30.300 0.089 0.000 0.856 212 R HN 0.222 nan 8.270 nan 0.000 0.436 213 G N 0.477 109.328 108.800 0.086 0.000 2.601 213 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.214 213 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.214 213 G C 1.137 176.069 174.900 0.054 0.000 1.132 213 G CA 0.806 45.943 45.100 0.061 0.000 0.761 213 G HN 0.486 nan 8.290 nan 0.000 0.550 214 G N -0.533 108.302 108.800 0.058 0.000 3.126 214 G HA2 0.161 4.121 3.960 -0.000 0.000 0.224 214 G HA3 0.161 4.121 3.960 -0.000 0.000 0.224 214 G C 0.940 175.846 174.900 0.010 0.000 1.142 214 G CA -0.545 44.572 45.100 0.029 0.000 0.759 214 G HN 0.169 nan 8.290 nan 0.000 0.550 215 R N 0.525 121.037 120.500 0.021 0.000 2.726 215 R HA 0.408 4.748 4.340 -0.000 0.000 0.272 215 R C 0.470 176.772 176.300 0.003 0.000 1.097 215 R CA -0.252 55.855 56.100 0.013 0.000 1.198 215 R CB 0.077 30.395 30.300 0.030 0.000 1.114 215 R HN 0.065 nan 8.270 nan 0.000 0.550 216 A N 1.478 124.296 122.820 -0.002 0.000 2.524 216 A HA 0.188 4.508 4.320 -0.000 0.000 0.271 216 A C 1.482 179.062 177.584 -0.008 0.000 1.097 216 A CA 0.720 52.748 52.037 -0.016 0.000 0.791 216 A CB -0.398 18.597 19.000 -0.007 0.000 1.028 216 A HN 0.808 nan 8.150 nan 0.000 0.518 217 A N 3.637 126.424 122.820 -0.055 0.000 1.869 217 A HA 0.036 4.356 4.320 -0.000 0.000 0.218 217 A C 2.087 179.697 177.584 0.044 0.000 1.203 217 A CA 2.035 54.036 52.037 -0.061 0.000 0.638 217 A CB -0.776 18.041 19.000 -0.306 0.000 0.831 217 A HN 1.865 nan 8.150 nan 0.000 0.450 218 A N -1.334 121.471 122.820 -0.024 0.000 2.346 218 A HA 0.471 4.791 4.320 -0.000 0.000 0.242 218 A C 0.917 178.563 177.584 0.105 0.000 1.323 218 A CA 0.782 52.909 52.037 0.150 0.000 0.940 218 A CB -0.209 18.867 19.000 0.127 0.000 0.943 218 A HN 0.555 nan 8.150 nan 0.000 0.501 219 V N -0.763 119.198 119.914 0.078 0.000 3.432 219 V HA 0.159 4.279 4.120 -0.000 0.000 0.290 219 V C -0.166 175.965 176.094 0.061 0.000 1.591 219 V CA -0.113 62.222 62.300 0.058 0.000 1.069 219 V CB -0.011 31.831 31.823 0.033 0.000 0.892 219 V HN 0.561 nan 8.190 nan 0.000 0.436 220 N N -0.227 118.520 118.700 0.078 0.000 2.509 220 N HA 0.577 5.317 4.740 -0.000 0.000 0.280 220 N C -1.120 174.454 175.510 0.106 0.000 1.306 220 N CA -0.493 52.605 53.050 0.080 0.000 0.782 220 N CB 2.860 41.392 38.487 0.075 0.000 1.493 220 N HN 0.007 nan 8.380 nan 0.000 0.498 221 I N 1.883 122.519 120.570 0.111 0.000 2.307 221 I HA 0.339 4.509 4.170 -0.000 0.000 0.287 221 I C -0.215 176.021 176.117 0.199 0.000 1.054 221 I CA -0.294 61.096 61.300 0.150 0.000 1.218 221 I CB 0.512 38.577 38.000 0.109 0.000 1.398 221 I HN 0.242 nan 8.210 nan 0.000 0.475 222 I N 8.917 129.605 120.570 0.196 0.000 2.306 222 I HA 0.290 4.460 4.170 -0.000 0.000 0.288 222 I C -2.218 173.970 176.117 0.118 0.000 1.036 222 I CA -1.900 59.489 61.300 0.149 0.000 1.221 222 I CB 0.953 39.019 38.000 0.109 0.000 1.385 222 I HN 0.202 nan 8.210 nan 0.000 0.472 223 P HA 0.122 nan 4.420 nan 0.000 0.268 223 P C -0.258 176.943 177.300 -0.166 0.000 1.205 223 P CA 0.269 63.227 63.100 -0.235 0.000 0.771 223 P CB 1.145 32.727 31.700 -0.196 0.000 0.858 224 S N 1.273 116.832 115.700 -0.235 0.000 3.211 224 S HA 0.687 5.157 4.470 -0.000 0.000 0.320 224 S C -1.024 173.478 174.600 -0.163 0.000 1.225 224 S CA -0.284 57.834 58.200 -0.138 0.000 1.044 224 S CB 0.881 64.034 63.200 -0.078 0.000 1.410 224 S HN 0.430 nan 8.310 nan 0.000 0.640 225 T N 0.180 114.660 114.554 -0.123 0.000 2.865 225 T HA 0.681 5.031 4.350 -0.000 0.000 0.294 225 T C -1.261 173.371 174.700 -0.113 0.000 1.119 225 T CA -0.133 61.898 62.100 -0.115 0.000 1.007 225 T CB 1.648 70.461 68.868 -0.092 0.000 1.225 225 T HN 0.697 nan 8.240 nan 0.000 0.515 226 T N 0.285 114.781 114.554 -0.096 0.000 2.887 226 T HA 0.587 4.937 4.350 -0.000 0.000 0.288 226 T C 1.385 176.045 174.700 -0.067 0.000 1.021 226 T CA 0.202 62.247 62.100 -0.092 0.000 1.000 226 T CB 1.014 69.840 68.868 -0.070 0.000 1.034 226 T HN 0.722 nan 8.240 nan 0.000 0.467 227 G N 2.004 110.765 108.800 -0.064 0.000 2.402 227 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.216 227 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.216 227 G C 1.790 176.670 174.900 -0.033 0.000 1.162 227 G CA 0.877 45.951 45.100 -0.043 0.000 0.777 227 G HN 1.043 nan 8.290 nan 0.000 0.539 228 A N 1.180 123.979 122.820 -0.035 0.000 2.093 228 A HA 0.099 4.419 4.320 -0.000 0.000 0.222 228 A C 2.739 180.303 177.584 -0.032 0.000 1.162 228 A CA 2.271 54.288 52.037 -0.034 0.000 0.655 228 A CB -0.658 18.316 19.000 -0.045 0.000 0.805 228 A HN 0.839 nan 8.150 nan 0.000 0.461 229 A N -0.054 122.746 122.820 -0.033 0.000 1.883 229 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 229 A C 2.154 179.725 177.584 -0.022 0.000 1.186 229 A CA 1.952 53.972 52.037 -0.029 0.000 0.624 229 A CB -0.374 18.607 19.000 -0.033 0.000 0.822 229 A HN 0.622 nan 8.150 nan 0.000 0.444 230 K N -0.850 119.538 120.400 -0.020 0.000 2.063 230 K HA 0.232 4.552 4.320 -0.000 0.000 0.204 230 K C 2.370 178.963 176.600 -0.011 0.000 1.039 230 K CA 0.769 57.048 56.287 -0.014 0.000 0.957 230 K CB -0.442 32.051 32.500 -0.011 0.000 0.764 230 K HN 0.330 nan 8.250 nan 0.000 0.447 231 A N 1.923 124.736 122.820 -0.011 0.000 2.009 231 A HA -0.205 4.115 4.320 -0.000 0.000 0.222 231 A C 2.364 179.939 177.584 -0.015 0.000 1.175 231 A CA 1.938 53.969 52.037 -0.009 0.000 0.651 231 A CB -1.085 17.913 19.000 -0.004 0.000 0.815 231 A HN 0.190 nan 8.150 nan 0.000 0.459 232 V N -0.039 119.863 119.914 -0.020 0.000 2.332 232 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 232 V C 2.392 178.477 176.094 -0.015 0.000 1.055 232 V CA 2.749 65.035 62.300 -0.024 0.000 1.038 232 V CB -0.964 30.840 31.823 -0.031 0.000 0.651 232 V HN 0.568 nan 8.190 nan 0.000 0.450 233 G N -0.969 107.825 108.800 -0.009 0.000 2.443 233 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 233 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 233 G C 1.479 176.379 174.900 0.000 0.000 1.131 233 G CA 0.857 45.956 45.100 -0.001 0.000 0.775 233 G HN 0.537 nan 8.290 nan 0.000 0.547 234 M N 0.431 120.028 119.600 -0.005 0.000 2.686 234 M HA 0.077 4.557 4.480 -0.000 0.000 0.246 234 M C 1.742 178.033 176.300 -0.015 0.000 1.096 234 M CA 0.395 55.691 55.300 -0.006 0.000 1.076 234 M CB 0.377 32.972 32.600 -0.008 0.000 1.504 234 M HN 0.147 nan 8.290 nan 0.000 0.524 235 V N -1.110 118.793 119.914 -0.018 0.000 3.013 235 V HA 0.161 4.281 4.120 -0.000 0.000 0.238 235 V C 0.971 177.060 176.094 -0.008 0.000 1.161 235 V CA 0.499 62.780 62.300 -0.031 0.000 1.170 235 V CB 0.546 32.340 31.823 -0.049 0.000 0.917 235 V HN 0.274 nan 8.190 nan 0.000 0.478 236 I N 1.637 122.212 120.570 0.008 0.000 2.555 236 I HA 0.269 4.439 4.170 -0.000 0.000 0.275 236 I C -2.035 174.099 176.117 0.027 0.000 1.082 236 I CA -1.556 59.765 61.300 0.035 0.000 1.167 236 I CB 1.904 39.930 38.000 0.043 0.000 1.312 236 I HN 0.095 nan 8.210 nan 0.000 0.493 237 P HA -0.140 nan 4.420 nan 0.000 0.219 237 P C 1.413 178.730 177.300 0.027 0.000 1.146 237 P CA 1.163 64.279 63.100 0.026 0.000 0.808 237 P CB 0.198 31.917 31.700 0.031 0.000 0.779 238 S N -1.017 114.703 115.700 0.033 0.000 2.419 238 S HA -0.145 4.325 4.470 -0.000 0.000 0.235 238 S C 1.777 176.393 174.600 0.027 0.000 1.019 238 S CA 1.898 60.117 58.200 0.031 0.000 0.982 238 S CB -1.596 61.625 63.200 0.036 0.000 0.789 238 S HN 0.391 nan 8.310 nan 0.000 0.490 239 T N -0.953 113.615 114.554 0.023 0.000 3.065 239 T HA 0.210 4.560 4.350 -0.000 0.000 0.252 239 T C 0.478 175.187 174.700 0.015 0.000 1.099 239 T CA -0.216 61.895 62.100 0.018 0.000 1.063 239 T CB -0.317 68.556 68.868 0.008 0.000 0.948 239 T HN 0.170 nan 8.240 nan 0.000 0.506 240 K N 1.531 121.940 120.400 0.015 0.000 2.473 240 K HA 0.234 4.554 4.320 -0.000 0.000 0.277 240 K C 1.407 178.015 176.600 0.013 0.000 1.052 240 K CA 1.116 57.410 56.287 0.012 0.000 1.114 240 K CB -0.489 32.018 32.500 0.013 0.000 0.869 240 K HN 0.493 nan 8.250 nan 0.000 0.481 241 G N 3.586 112.392 108.800 0.010 0.000 2.184 241 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.264 241 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.264 241 G C 0.461 175.371 174.900 0.016 0.000 0.975 241 G CA 0.763 45.870 45.100 0.012 0.000 0.642 241 G HN 0.712 nan 8.290 nan 0.000 0.536 242 K N -1.206 119.205 120.400 0.019 0.000 2.374 242 K HA 0.578 4.898 4.320 -0.000 0.000 0.202 242 K C -0.080 176.536 176.600 0.027 0.000 1.040 242 K CA -0.075 56.228 56.287 0.027 0.000 1.085 242 K CB 0.995 33.515 32.500 0.033 0.000 0.873 242 K HN 0.301 nan 8.250 nan 0.000 0.539 243 L N -0.150 121.082 121.223 0.015 0.000 2.505 243 L HA 0.463 4.803 4.340 -0.000 0.000 0.259 243 L C -1.234 175.636 176.870 0.001 0.000 0.952 243 L CA -0.054 54.791 54.840 0.008 0.000 0.840 243 L CB 2.481 44.537 42.059 -0.005 0.000 1.358 243 L HN -0.061 nan 8.230 nan 0.000 0.409 244 T N 1.815 116.369 114.554 0.000 0.000 2.718 244 T HA 0.896 5.246 4.350 -0.000 0.000 0.306 244 T C -1.001 173.695 174.700 -0.007 0.000 1.485 244 T CA 0.055 62.151 62.100 -0.007 0.000 0.997 244 T CB 1.468 70.333 68.868 -0.004 0.000 1.504 244 T HN 1.254 nan 8.240 nan 0.000 0.497 245 G N 0.965 109.755 108.800 -0.016 0.000 2.342 245 G HA2 0.571 4.531 3.960 -0.000 0.000 0.297 245 G HA3 0.571 4.531 3.960 -0.000 0.000 0.297 245 G C -1.363 173.514 174.900 -0.039 0.000 1.313 245 G CA -0.155 44.935 45.100 -0.016 0.000 0.830 245 G HN 1.029 nan 8.290 nan 0.000 0.506 246 M N -0.973 118.598 119.600 -0.048 0.000 2.745 246 M HA 0.908 5.388 4.480 -0.000 0.000 0.290 246 M C -0.549 175.691 176.300 -0.099 0.000 1.262 246 M CA -0.822 54.412 55.300 -0.110 0.000 0.795 246 M CB 2.170 34.656 32.600 -0.190 0.000 1.758 246 M HN 1.292 nan 8.290 nan 0.000 0.461 247 S N 0.028 115.623 115.700 -0.175 0.000 2.549 247 S HA 0.770 5.240 4.470 -0.000 0.000 0.280 247 S C -1.631 172.871 174.600 -0.165 0.000 1.109 247 S CA -0.650 57.504 58.200 -0.078 0.000 0.905 247 S CB 1.440 64.607 63.200 -0.055 0.000 1.081 247 S HN 0.591 nan 8.310 nan 0.000 0.477 248 F N 2.047 122.020 119.950 0.037 0.000 2.426 248 F HA 0.539 5.066 4.527 -0.000 0.000 0.348 248 F C 0.930 176.772 175.800 0.070 0.000 1.124 248 F CA -0.794 57.233 58.000 0.044 0.000 1.008 248 F CB 1.535 40.558 39.000 0.038 0.000 1.139 248 F HN 0.358 nan 8.300 nan 0.000 0.452 249 R N 3.051 123.690 120.500 0.232 0.000 2.340 249 R HA 0.563 4.903 4.340 -0.000 0.000 0.300 249 R C -0.575 175.850 176.300 0.208 0.000 1.069 249 R CA -0.391 55.836 56.100 0.210 0.000 0.984 249 R CB 1.282 31.687 30.300 0.174 0.000 1.003 249 R HN 0.546 nan 8.270 nan 0.000 0.459 250 V N 0.334 120.348 119.914 0.165 0.000 3.074 250 V HA 0.502 4.622 4.120 -0.000 0.000 0.314 250 V C -2.386 173.766 176.094 0.097 0.000 1.117 250 V CA -2.717 59.657 62.300 0.123 0.000 1.014 250 V CB 2.264 34.131 31.823 0.073 0.000 1.057 250 V HN 0.444 nan 8.190 nan 0.000 0.438 251 P HA 0.123 nan 4.420 nan 0.000 0.271 251 P C -0.123 177.136 177.300 -0.068 0.000 1.601 251 P CA 0.763 63.949 63.100 0.143 0.000 0.856 251 P CB -0.963 30.822 31.700 0.141 0.000 1.820 252 T N -3.607 110.733 114.554 -0.356 0.000 2.848 252 T HA 0.385 4.735 4.350 -0.000 0.000 0.285 252 T C -2.147 172.096 174.700 -0.762 0.000 0.995 252 T CA -2.513 59.355 62.100 -0.385 0.000 0.970 252 T CB 2.412 71.156 68.868 -0.206 0.000 0.976 252 T HN -0.169 nan 8.240 nan 0.000 0.441 253 P HA 0.118 nan 4.420 nan 0.000 0.223 253 P C -0.133 177.002 177.300 -0.276 0.000 1.151 253 P CA 0.954 63.789 63.100 -0.441 0.000 0.787 253 P CB 0.163 31.791 31.700 -0.119 0.000 0.788 254 D N -2.147 118.101 120.400 -0.254 0.000 2.683 254 D HA 0.336 4.976 4.640 -0.000 0.000 0.246 254 D C -1.532 174.659 176.300 -0.181 0.000 1.238 254 D CA -0.406 53.483 54.000 -0.184 0.000 0.759 254 D CB 1.452 42.167 40.800 -0.142 0.000 1.349 254 D HN -0.254 nan 8.370 nan 0.000 0.426 255 V N 0.612 120.411 119.914 -0.192 0.000 3.322 255 V HA 0.035 4.154 4.120 -0.000 0.000 0.477 255 V C -0.447 175.468 176.094 -0.299 0.000 0.682 255 V CA 0.340 62.526 62.300 -0.189 0.000 2.020 255 V CB -1.122 30.679 31.823 -0.037 0.000 2.473 255 V HN 0.644 nan 8.190 nan 0.000 0.500 256 S N 2.329 117.683 115.700 -0.577 0.000 2.704 256 S HA 0.923 5.393 4.470 -0.000 0.000 0.296 256 S C -0.509 173.798 174.600 -0.487 0.000 1.138 256 S CA -0.244 57.595 58.200 -0.602 0.000 0.875 256 S CB 2.558 65.198 63.200 -0.933 0.000 1.151 256 S HN 1.843 nan 8.310 nan 0.000 0.500 257 V N 1.371 121.120 119.914 -0.275 0.000 2.686 257 V HA 0.679 4.799 4.120 -0.000 0.000 0.306 257 V C -1.345 174.699 176.094 -0.083 0.000 1.065 257 V CA -0.487 61.599 62.300 -0.356 0.000 0.894 257 V CB 1.695 32.873 31.823 -1.075 0.000 1.004 257 V HN 0.678 nan 8.190 nan 0.000 0.424 258 V N 5.237 125.133 119.914 -0.031 0.000 2.481 258 V HA 0.496 4.616 4.120 -0.000 0.000 0.286 258 V C -0.358 175.682 176.094 -0.090 0.000 1.042 258 V CA -0.203 62.089 62.300 -0.014 0.000 0.928 258 V CB 1.675 33.475 31.823 -0.038 0.000 0.986 258 V HN 0.988 nan 8.190 nan 0.000 0.462 259 D N 4.168 124.541 120.400 -0.045 0.000 2.412 259 D HA 0.289 4.929 4.640 -0.000 0.000 0.276 259 D C -0.800 175.499 176.300 -0.002 0.000 1.196 259 D CA -0.444 53.533 54.000 -0.038 0.000 0.905 259 D CB 1.000 41.780 40.800 -0.034 0.000 1.081 259 D HN 0.327 nan 8.370 nan 0.000 0.502 260 L N 2.478 123.698 121.223 -0.005 0.000 2.349 260 L HA 0.587 4.927 4.340 -0.000 0.000 0.275 260 L C -0.517 176.395 176.870 0.070 0.000 1.115 260 L CA 0.358 55.203 54.840 0.007 0.000 0.820 260 L CB 1.496 43.521 42.059 -0.057 0.000 1.135 260 L HN 0.236 nan 8.230 nan 0.000 0.445 261 T N 6.419 121.011 114.554 0.063 0.000 2.879 261 T HA 0.679 5.029 4.350 -0.000 0.000 0.290 261 T C -0.968 173.766 174.700 0.056 0.000 0.993 261 T CA -0.124 61.972 62.100 -0.007 0.000 0.975 261 T CB 0.713 69.491 68.868 -0.150 0.000 0.981 261 T HN 0.478 nan 8.240 nan 0.000 0.439 262 F N 0.326 120.094 119.950 -0.304 0.000 2.715 262 F HA 0.815 5.342 4.527 -0.000 0.000 0.318 262 F C -0.992 174.661 175.800 -0.244 0.000 1.141 262 F CA -1.922 55.952 58.000 -0.210 0.000 0.950 262 F CB 1.506 40.460 39.000 -0.077 0.000 1.374 262 F HN 0.420 nan 8.300 nan 0.000 0.477 263 R N 1.606 122.005 120.500 -0.168 0.000 2.439 263 R HA 0.807 5.147 4.340 -0.000 0.000 0.310 263 R C -0.739 175.531 176.300 -0.050 0.000 0.955 263 R CA -0.708 55.269 56.100 -0.204 0.000 0.853 263 R CB 1.488 31.780 30.300 -0.013 0.000 1.171 263 R HN 1.129 nan 8.270 nan 0.000 0.449 264 A N 1.969 124.727 122.820 -0.105 0.000 2.366 264 A HA 0.171 4.491 4.320 -0.000 0.000 0.249 264 A C 1.258 178.910 177.584 0.114 0.000 1.084 264 A CA 0.059 52.176 52.037 0.133 0.000 0.794 264 A CB 0.582 19.727 19.000 0.242 0.000 1.034 264 A HN 0.937 nan 8.150 nan 0.000 0.491 265 T N -0.871 113.769 114.554 0.143 0.000 2.851 265 T HA 0.020 4.370 4.350 -0.000 0.000 0.262 265 T C 0.822 175.565 174.700 0.071 0.000 1.043 265 T CA 1.072 63.226 62.100 0.091 0.000 1.140 265 T CB -0.265 68.652 68.868 0.080 0.000 0.872 265 T HN 0.873 nan 8.240 nan 0.000 0.446 266 R N 0.923 121.476 120.500 0.088 0.000 2.787 266 R HA 0.617 4.957 4.340 -0.000 0.000 0.271 266 R C -1.659 174.703 176.300 0.103 0.000 0.993 266 R CA -0.881 55.258 56.100 0.066 0.000 0.993 266 R CB 0.576 30.892 30.300 0.026 0.000 1.155 266 R HN -0.102 nan 8.270 nan 0.000 0.486 267 D N 0.607 121.055 120.400 0.080 0.000 2.414 267 D HA 0.253 4.893 4.640 -0.000 0.000 0.242 267 D C -0.234 176.158 176.300 0.154 0.000 1.129 267 D CA 0.974 55.038 54.000 0.107 0.000 0.885 267 D CB 1.330 42.172 40.800 0.069 0.000 1.198 267 D HN 0.592 nan 8.370 nan 0.000 0.437 268 T N -0.555 114.145 114.554 0.242 0.000 2.658 268 T HA 0.592 4.942 4.350 -0.000 0.000 0.305 268 T C -1.528 173.344 174.700 0.287 0.000 1.551 268 T CA -0.576 61.683 62.100 0.266 0.000 0.985 268 T CB 0.453 69.552 68.868 0.386 0.000 1.731 268 T HN 0.327 nan 8.240 nan 0.000 0.486 269 S N 0.381 116.151 115.700 0.117 0.000 2.632 269 S HA 0.621 5.090 4.470 -0.000 0.000 0.289 269 S C 0.812 175.205 174.600 -0.345 0.000 1.115 269 S CA -0.675 57.531 58.200 0.011 0.000 0.889 269 S CB 1.321 64.553 63.200 0.052 0.000 1.116 269 S HN 0.670 nan 8.310 nan 0.000 0.486 270 I N 1.188 121.565 120.570 -0.321 0.000 2.394 270 I HA -0.069 4.101 4.170 -0.000 0.000 0.251 270 I C 2.170 178.153 176.117 -0.223 0.000 1.136 270 I CA 1.680 62.742 61.300 -0.397 0.000 1.425 270 I CB -0.792 37.121 38.000 -0.144 0.000 1.079 270 I HN 0.768 nan 8.210 nan 0.000 0.425 271 Q N 0.050 119.785 119.800 -0.109 0.000 2.172 271 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 271 Q C 2.193 178.152 176.000 -0.068 0.000 0.964 271 Q CA 1.398 57.168 55.803 -0.056 0.000 0.855 271 Q CB -0.300 28.432 28.738 -0.010 0.000 0.918 271 Q HN 0.527 nan 8.270 nan 0.000 0.444 272 E N 0.213 120.375 120.200 -0.063 0.000 2.051 272 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 272 E C 1.858 178.385 176.600 -0.121 0.000 0.991 272 E CA 0.954 57.370 56.400 0.026 0.000 0.799 272 E CB -0.052 29.767 29.700 0.199 0.000 0.748 272 E HN 0.373 nan 8.360 nan 0.000 0.449 273 I N 0.875 121.194 120.570 -0.418 0.000 2.142 273 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 273 I C 2.354 178.211 176.117 -0.433 0.000 1.078 273 I CA 1.483 62.361 61.300 -0.703 0.000 1.343 273 I CB -0.320 37.247 38.000 -0.721 0.000 1.046 273 I HN 0.121 nan 8.210 nan 0.000 0.405 274 D N 1.092 121.334 120.400 -0.263 0.000 2.116 274 D HA -0.245 4.395 4.640 -0.000 0.000 0.193 274 D C 2.140 178.358 176.300 -0.137 0.000 0.998 274 D CA 1.733 55.665 54.000 -0.112 0.000 0.836 274 D CB 0.088 40.907 40.800 0.032 0.000 0.951 274 D HN 0.176 nan 8.370 nan 0.000 0.449 275 K N -0.219 120.114 120.400 -0.112 0.000 2.057 275 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 275 K C 2.213 178.750 176.600 -0.106 0.000 1.049 275 K CA 1.093 57.327 56.287 -0.088 0.000 0.931 275 K CB -0.139 32.345 32.500 -0.026 0.000 0.714 275 K HN 0.176 nan 8.250 nan 0.000 0.440 276 A N 1.266 124.027 122.820 -0.098 0.000 1.930 276 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 276 A C 2.069 179.564 177.584 -0.149 0.000 1.175 276 A CA 1.112 53.121 52.037 -0.046 0.000 0.627 276 A CB -0.477 18.570 19.000 0.078 0.000 0.815 276 A HN 0.161 nan 8.150 nan 0.000 0.443 277 I N -0.696 119.700 120.570 -0.291 0.000 2.353 277 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 277 I C 2.312 178.230 176.117 -0.330 0.000 1.119 277 I CA 1.302 62.389 61.300 -0.356 0.000 1.417 277 I CB -0.266 37.353 38.000 -0.635 0.000 1.078 277 I HN 0.274 nan 8.210 nan 0.000 0.421 278 K N 0.869 121.012 120.400 -0.428 0.000 2.097 278 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 278 K C 2.167 178.551 176.600 -0.360 0.000 1.050 278 K CA 1.020 56.860 56.287 -0.745 0.000 0.938 278 K CB -0.086 31.854 32.500 -0.934 0.000 0.718 278 K HN 0.195 nan 8.250 nan 0.000 0.442 279 K N 1.128 121.405 120.400 -0.205 0.000 2.025 279 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 279 K C 2.178 178.730 176.600 -0.081 0.000 1.049 279 K CA 1.197 57.436 56.287 -0.080 0.000 0.933 279 K CB -0.106 32.386 32.500 -0.014 0.000 0.714 279 K HN 0.099 nan 8.250 nan 0.000 0.438 280 A N 1.082 123.807 122.820 -0.158 0.000 1.978 280 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 280 A C 2.272 179.627 177.584 -0.382 0.000 1.170 280 A CA 1.876 53.657 52.037 -0.427 0.000 0.636 280 A CB -0.680 18.040 19.000 -0.467 0.000 0.810 280 A HN 0.500 nan 8.150 nan 0.000 0.448 281 A N -0.802 121.904 122.820 -0.190 0.000 1.969 281 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 281 A C 2.032 179.630 177.584 0.022 0.000 1.169 281 A CA 1.517 53.532 52.037 -0.037 0.000 0.635 281 A CB -0.383 18.700 19.000 0.138 0.000 0.810 281 A HN 0.662 nan 8.150 nan 0.000 0.445 282 Q N -0.768 119.043 119.800 0.019 0.000 2.424 282 Q HA 0.015 4.355 4.340 -0.000 0.000 0.204 282 Q C 1.693 177.718 176.000 0.041 0.000 0.933 282 Q CA 1.164 57.004 55.803 0.061 0.000 0.929 282 Q CB 0.195 28.983 28.738 0.082 0.000 1.037 282 Q HN 0.876 nan 8.270 nan 0.000 0.511 283 T N -1.917 112.645 114.554 0.014 0.000 3.166 283 T HA -0.053 4.297 4.350 -0.000 0.000 0.182 283 T C 1.508 176.273 174.700 0.108 0.000 0.810 283 T CA 0.164 62.316 62.100 0.087 0.000 1.441 283 T CB -0.887 68.098 68.868 0.194 0.000 2.201 283 T HN 0.270 nan 8.240 nan 0.000 0.414 284 Y N 0.530 120.854 120.300 0.040 0.000 2.546 284 Y HA 0.501 5.051 4.550 -0.000 0.000 0.287 284 Y C 1.770 177.702 175.900 0.054 0.000 1.158 284 Y CA -0.160 57.969 58.100 0.048 0.000 1.307 284 Y CB -0.477 38.017 38.460 0.057 0.000 1.036 284 Y HN 0.061 nan 8.280 nan 0.000 0.532 285 M N 0.630 120.080 119.600 -0.249 0.000 2.313 285 M HA 0.189 4.669 4.480 -0.000 0.000 0.273 285 M C 0.301 176.560 176.300 -0.068 0.000 1.049 285 M CA -0.334 54.869 55.300 -0.162 0.000 1.004 285 M CB -0.249 32.192 32.600 -0.265 0.000 1.461 285 M HN 0.137 nan 8.290 nan 0.000 0.514 286 K N 0.962 121.341 120.400 -0.036 0.000 2.569 286 K HA 0.107 4.427 4.320 -0.000 0.000 0.280 286 K C 1.261 177.867 176.600 0.009 0.000 0.984 286 K CA 1.533 57.825 56.287 0.007 0.000 1.064 286 K CB 0.214 32.729 32.500 0.026 0.000 0.866 286 K HN 0.508 nan 8.250 nan 0.000 0.492 287 G N 3.390 112.201 108.800 0.019 0.000 2.253 287 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.251 287 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.251 287 G C 0.551 175.455 174.900 0.006 0.000 0.998 287 G CA 0.312 45.419 45.100 0.013 0.000 0.621 287 G HN 0.518 nan 8.290 nan 0.000 0.524 288 I N -0.319 120.250 120.570 -0.001 0.000 3.366 288 I HA 0.455 4.625 4.170 -0.000 0.000 0.267 288 I C 1.275 177.399 176.117 0.011 0.000 1.149 288 I CA 0.283 61.578 61.300 -0.009 0.000 1.436 288 I CB -0.627 37.350 38.000 -0.038 0.000 1.379 288 I HN 0.241 nan 8.210 nan 0.000 0.460 289 L N 0.961 122.188 121.223 0.007 0.000 2.307 289 L HA 0.702 5.042 4.340 -0.000 0.000 0.284 289 L C -0.115 176.813 176.870 0.097 0.000 1.023 289 L CA -0.213 54.649 54.840 0.037 0.000 0.810 289 L CB 1.642 43.690 42.059 -0.018 0.000 1.231 289 L HN 0.194 nan 8.230 nan 0.000 0.423 290 G N 2.581 111.485 108.800 0.173 0.000 2.949 290 G HA2 0.701 4.661 3.960 -0.000 0.000 0.285 290 G HA3 0.701 4.661 3.960 -0.000 0.000 0.285 290 G C -1.609 173.536 174.900 0.409 0.000 1.395 290 G CA -0.497 44.752 45.100 0.249 0.000 0.901 290 G HN 0.615 nan 8.290 nan 0.000 0.519 291 F N -2.304 117.727 119.950 0.134 0.000 2.789 291 F HA 0.885 5.412 4.527 -0.000 0.000 0.319 291 F C -0.810 175.051 175.800 0.101 0.000 1.168 291 F CA -1.284 56.810 58.000 0.158 0.000 0.934 291 F CB 1.734 40.869 39.000 0.226 0.000 1.375 291 F HN 0.720 nan 8.300 nan 0.000 0.480 292 T N -0.363 114.169 114.554 -0.036 0.000 2.982 292 T HA 0.322 4.672 4.350 -0.000 0.000 0.321 292 T C -1.253 173.435 174.700 -0.021 0.000 1.229 292 T CA -0.427 61.581 62.100 -0.153 0.000 1.044 292 T CB 1.507 70.361 68.868 -0.022 0.000 1.184 292 T HN 0.766 nan 8.240 nan 0.000 0.477 293 D N 2.364 122.730 120.400 -0.057 0.000 2.431 293 D HA 0.193 4.833 4.640 -0.000 0.000 0.213 293 D C 0.218 176.506 176.300 -0.020 0.000 1.130 293 D CA 0.102 54.112 54.000 0.017 0.000 0.834 293 D CB 0.899 41.734 40.800 0.059 0.000 0.985 293 D HN 0.597 nan 8.370 nan 0.000 0.504 294 E N 0.846 121.012 120.200 -0.057 0.000 2.250 294 E HA 0.163 4.513 4.350 -0.000 0.000 0.265 294 E C 0.050 176.618 176.600 -0.054 0.000 1.033 294 E CA -0.461 55.895 56.400 -0.072 0.000 0.888 294 E CB 1.337 30.960 29.700 -0.128 0.000 1.151 294 E HN -0.057 nan 8.360 nan 0.000 0.412 295 E N 2.112 122.277 120.200 -0.059 0.000 2.110 295 E HA 0.138 4.488 4.350 -0.000 0.000 0.300 295 E C -0.281 176.266 176.600 -0.089 0.000 1.278 295 E CA 0.028 56.405 56.400 -0.039 0.000 1.365 295 E CB -0.283 29.399 29.700 -0.030 0.000 1.283 295 E HN 0.262 nan 8.360 nan 0.000 0.490 296 L N 0.942 122.086 121.223 -0.131 0.000 2.421 296 L HA 0.441 4.781 4.340 -0.000 0.000 0.263 296 L C 0.642 177.356 176.870 -0.259 0.000 1.122 296 L CA -0.935 53.733 54.840 -0.287 0.000 0.804 296 L CB 1.012 42.742 42.059 -0.549 0.000 1.150 296 L HN 0.032 nan 8.230 nan 0.000 0.457 297 V N -2.157 117.545 119.914 -0.352 0.000 3.113 297 V HA 0.405 4.525 4.120 -0.000 0.000 0.316 297 V C 0.987 176.818 176.094 -0.438 0.000 1.125 297 V CA -0.007 62.114 62.300 -0.298 0.000 1.026 297 V CB 1.478 33.222 31.823 -0.132 0.000 1.080 297 V HN 0.925 nan 8.190 nan 0.000 0.444 298 S N 1.465 116.975 115.700 -0.318 0.000 2.390 298 S HA -0.291 4.179 4.470 -0.000 0.000 0.234 298 S C 1.965 176.501 174.600 -0.108 0.000 1.063 298 S CA 2.584 60.696 58.200 -0.148 0.000 1.108 298 S CB -1.298 61.945 63.200 0.072 0.000 0.975 298 S HN 2.015 nan 8.310 nan 0.000 0.442 299 A N 2.159 124.888 122.820 -0.153 0.000 2.024 299 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 299 A C 1.877 179.315 177.584 -0.243 0.000 1.164 299 A CA 1.710 53.645 52.037 -0.169 0.000 0.643 299 A CB -0.893 18.012 19.000 -0.157 0.000 0.806 299 A HN 0.658 nan 8.150 nan 0.000 0.451 300 D N -1.037 119.133 120.400 -0.383 0.000 2.350 300 D HA -0.071 4.569 4.640 -0.000 0.000 0.216 300 D C 0.705 176.585 176.300 -0.700 0.000 0.968 300 D CA 0.869 54.523 54.000 -0.577 0.000 0.894 300 D CB -0.241 40.107 40.800 -0.754 0.000 0.909 300 D HN 0.606 nan 8.370 nan 0.000 0.520 301 F N 0.466 120.241 119.950 -0.292 0.000 2.727 301 F HA 0.249 4.776 4.527 -0.000 0.000 0.302 301 F C 1.166 176.871 175.800 -0.158 0.000 1.097 301 F CA -0.430 57.447 58.000 -0.207 0.000 1.330 301 F CB 0.000 38.896 39.000 -0.174 0.000 1.084 301 F HN -0.246 nan 8.300 nan 0.000 0.578 302 I N 1.765 122.294 120.570 -0.069 0.000 2.683 302 I HA -0.130 4.040 4.170 -0.000 0.000 0.286 302 I C 0.330 176.304 176.117 -0.238 0.000 1.175 302 I CA 0.433 61.660 61.300 -0.122 0.000 1.429 302 I CB 0.031 37.922 38.000 -0.182 0.000 1.371 302 I HN 0.298 nan 8.210 nan 0.000 0.569 303 N N 2.585 121.045 118.700 -0.400 0.000 2.829 303 N HA -0.187 4.553 4.740 -0.000 0.000 0.250 303 N C -0.423 174.761 175.510 -0.544 0.000 1.090 303 N CA 0.792 53.222 53.050 -1.033 0.000 0.781 303 N CB -1.297 36.677 38.487 -0.855 0.000 1.124 303 N HN 0.630 nan 8.380 nan 0.000 0.559 304 D N 0.931 121.264 120.400 -0.111 0.000 2.359 304 D HA 0.174 4.814 4.640 -0.000 0.000 0.230 304 D C 0.996 177.457 176.300 0.270 0.000 1.118 304 D CA -0.389 53.671 54.000 0.099 0.000 0.844 304 D CB 0.154 41.049 40.800 0.158 0.000 1.059 304 D HN 0.374 nan 8.370 nan 0.000 0.493 305 N N 2.874 121.709 118.700 0.225 0.000 2.521 305 N HA -0.066 4.674 4.740 -0.000 0.000 0.188 305 N C 0.089 175.607 175.510 0.015 0.000 1.146 305 N CA -0.250 52.802 53.050 0.003 0.000 0.893 305 N CB 0.377 38.545 38.487 -0.532 0.000 0.975 305 N HN 0.034 nan 8.380 nan 0.000 0.451 306 R N 0.775 121.325 120.500 0.084 0.000 2.543 306 R HA 0.167 4.507 4.340 -0.000 0.000 0.277 306 R C 1.123 177.486 176.300 0.105 0.000 1.074 306 R CA -0.101 56.047 56.100 0.079 0.000 1.076 306 R CB 0.835 31.196 30.300 0.101 0.000 0.993 306 R HN -0.003 nan 8.270 nan 0.000 0.459 307 S N 0.167 115.907 115.700 0.066 0.000 2.419 307 S HA -0.098 4.372 4.470 -0.000 0.000 0.235 307 S C 0.519 175.158 174.600 0.065 0.000 1.019 307 S CA 1.366 59.604 58.200 0.063 0.000 0.982 307 S CB -0.010 63.192 63.200 0.004 0.000 0.789 307 S HN 0.602 nan 8.310 nan 0.000 0.490 308 S N -0.126 115.619 115.700 0.074 0.000 2.584 308 S HA 0.415 4.885 4.470 -0.000 0.000 0.280 308 S C -1.383 173.299 174.600 0.136 0.000 1.162 308 S CA -0.688 57.560 58.200 0.079 0.000 0.951 308 S CB 1.699 64.900 63.200 0.002 0.000 1.108 308 S HN 0.126 nan 8.310 nan 0.000 0.464 309 V N 7.283 127.305 119.914 0.180 0.000 2.325 309 V HA 0.579 4.699 4.120 -0.000 0.000 0.280 309 V C -0.758 175.512 176.094 0.293 0.000 1.016 309 V CA -0.578 61.867 62.300 0.242 0.000 0.818 309 V CB 0.541 32.525 31.823 0.268 0.000 1.019 309 V HN 0.941 nan 8.190 nan 0.000 0.434 310 Y N 5.036 125.451 120.300 0.192 0.000 2.811 310 Y HA 0.217 4.767 4.550 -0.000 0.000 0.334 310 Y C 0.399 176.461 175.900 0.269 0.000 1.247 310 Y CA 0.286 58.491 58.100 0.175 0.000 1.526 310 Y CB 0.659 39.200 38.460 0.134 0.000 1.284 310 Y HN 0.792 nan 8.280 nan 0.000 0.586 311 D N 4.405 124.620 120.400 -0.308 0.000 2.467 311 D HA 0.099 4.739 4.640 -0.000 0.000 0.220 311 D C 0.676 176.593 176.300 -0.639 0.000 1.103 311 D CA 0.157 54.030 54.000 -0.212 0.000 0.886 311 D CB 1.383 42.273 40.800 0.151 0.000 1.025 311 D HN 0.766 nan 8.370 nan 0.000 0.514 312 S N 3.667 119.005 115.700 -0.604 0.000 2.343 312 S HA -0.144 4.326 4.470 -0.000 0.000 0.219 312 S C 1.770 176.304 174.600 -0.110 0.000 1.033 312 S CA 1.027 58.990 58.200 -0.395 0.000 1.014 312 S CB 0.138 63.307 63.200 -0.051 0.000 0.915 312 S HN 0.420 nan 8.310 nan 0.000 0.435 313 K N 1.336 121.715 120.400 -0.035 0.000 2.032 313 K HA -0.025 4.295 4.320 -0.000 0.000 0.209 313 K C 2.371 178.989 176.600 0.029 0.000 1.048 313 K CA 1.286 57.582 56.287 0.015 0.000 0.927 313 K CB -0.934 31.582 32.500 0.027 0.000 0.712 313 K HN 0.459 nan 8.250 nan 0.000 0.441 314 A N 1.132 123.975 122.820 0.039 0.000 1.933 314 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 314 A C 2.387 180.002 177.584 0.053 0.000 1.175 314 A CA 2.180 54.253 52.037 0.059 0.000 0.628 314 A CB -0.870 18.185 19.000 0.091 0.000 0.814 314 A HN 0.314 nan 8.150 nan 0.000 0.444 315 T N 0.340 114.922 114.554 0.047 0.000 2.668 315 T HA -0.041 4.309 4.350 -0.000 0.000 0.258 315 T C 1.857 176.617 174.700 0.100 0.000 1.051 315 T CA 1.390 63.557 62.100 0.111 0.000 1.155 315 T CB -0.453 68.559 68.868 0.240 0.000 0.864 315 T HN 0.349 nan 8.240 nan 0.000 0.413 316 L N 0.959 122.234 121.223 0.085 0.000 2.043 316 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 316 L C 2.788 179.697 176.870 0.065 0.000 1.075 316 L CA 1.536 56.419 54.840 0.071 0.000 0.752 316 L CB -0.596 41.499 42.059 0.059 0.000 0.891 316 L HN 0.369 nan 8.230 nan 0.000 0.432 317 Q N -0.618 119.217 119.800 0.058 0.000 2.378 317 Q HA -0.018 4.322 4.340 -0.000 0.000 0.205 317 Q C 0.495 176.531 176.000 0.060 0.000 0.954 317 Q CA 0.502 56.338 55.803 0.054 0.000 0.901 317 Q CB 0.184 28.950 28.738 0.046 0.000 0.981 317 Q HN 0.499 nan 8.270 nan 0.000 0.483 318 N N 0.947 119.689 118.700 0.070 0.000 2.467 318 N HA 0.181 4.921 4.740 -0.000 0.000 0.278 318 N C -0.924 174.644 175.510 0.096 0.000 1.306 318 N CA 0.056 53.150 53.050 0.074 0.000 0.905 318 N CB 0.503 39.029 38.487 0.064 0.000 1.236 318 N HN 0.165 nan 8.380 nan 0.000 0.509 319 N N 0.339 119.105 118.700 0.110 0.000 2.312 319 N HA 0.404 5.144 4.740 -0.000 0.000 0.296 319 N C -0.364 175.224 175.510 0.130 0.000 1.193 319 N CA -0.552 52.588 53.050 0.149 0.000 0.773 319 N CB 2.358 40.965 38.487 0.200 0.000 1.435 319 N HN -0.029 nan 8.380 nan 0.000 0.484 320 L N 2.736 124.042 121.223 0.139 0.000 2.453 320 L HA 0.113 4.453 4.340 -0.000 0.000 0.272 320 L C -0.653 176.280 176.870 0.104 0.000 1.182 320 L CA -0.999 53.899 54.840 0.097 0.000 0.858 320 L CB 0.487 42.589 42.059 0.071 0.000 1.120 320 L HN 0.459 nan 8.230 nan 0.000 0.474 321 P HA -0.091 nan 4.420 nan 0.000 0.214 321 P C 0.620 177.962 177.300 0.071 0.000 1.162 321 P CA 0.889 64.030 63.100 0.069 0.000 0.879 321 P CB 0.168 31.896 31.700 0.047 0.000 0.786 322 G N 0.570 109.402 108.800 0.053 0.000 2.857 322 G HA2 0.353 4.312 3.960 -0.000 0.000 0.326 322 G HA3 0.353 4.312 3.960 -0.000 0.000 0.326 322 G C -0.876 174.052 174.900 0.048 0.000 0.950 322 G CA 0.156 45.284 45.100 0.046 0.000 1.400 322 G HN 0.088 nan 8.290 nan 0.000 0.473 323 E N 1.132 121.386 120.200 0.090 0.000 2.321 323 E HA 0.408 4.758 4.350 -0.000 0.000 0.281 323 E C 0.126 176.824 176.600 0.163 0.000 0.910 323 E CA -0.652 55.790 56.400 0.071 0.000 0.770 323 E CB 1.542 31.269 29.700 0.046 0.000 1.225 323 E HN 0.207 nan 8.360 nan 0.000 0.417 324 K N 2.550 122.978 120.400 0.046 0.000 2.438 324 K HA 0.327 4.647 4.320 -0.000 0.000 0.206 324 K C 0.948 177.559 176.600 0.018 0.000 1.081 324 K CA -0.171 56.219 56.287 0.172 0.000 1.053 324 K CB 0.998 33.566 32.500 0.114 0.000 0.908 324 K HN 0.204 nan 8.250 nan 0.000 0.556 325 R N -0.536 119.706 120.500 -0.429 0.000 2.977 325 R HA 0.173 4.513 4.340 -0.000 0.000 0.161 325 R C -0.004 175.695 176.300 -1.001 0.000 0.805 325 R CA 0.021 55.819 56.100 -0.503 0.000 1.044 325 R CB -0.353 29.833 30.300 -0.189 0.000 1.433 325 R HN -0.040 nan 8.270 nan 0.000 0.570 326 F N 2.883 122.269 119.950 -0.940 0.000 2.512 326 F HA 0.236 4.763 4.527 -0.000 0.000 0.350 326 F C -0.618 174.659 175.800 -0.871 0.000 1.212 326 F CA -0.183 57.375 58.000 -0.735 0.000 1.099 326 F CB -0.160 38.609 39.000 -0.386 0.000 1.238 326 F HN -0.183 nan 8.300 nan 0.000 0.600 327 F N 3.895 123.491 119.950 -0.591 0.000 2.575 327 F HA 0.527 5.054 4.527 -0.000 0.000 0.330 327 F C -0.177 175.473 175.800 -0.250 0.000 1.056 327 F CA -1.361 56.401 58.000 -0.396 0.000 0.964 327 F CB 1.554 40.290 39.000 -0.441 0.000 1.258 327 F HN 0.087 nan 8.300 nan 0.000 0.484 328 K N 0.953 121.471 120.400 0.198 0.000 2.378 328 K HA 0.787 5.107 4.320 -0.000 0.000 0.252 328 K C -2.158 174.565 176.600 0.205 0.000 0.931 328 K CA -0.552 55.831 56.287 0.160 0.000 0.794 328 K CB 2.072 34.631 32.500 0.098 0.000 1.181 328 K HN 0.514 nan 8.250 nan 0.000 0.425 329 V N 4.354 124.370 119.914 0.170 0.000 2.488 329 V HA 0.249 4.369 4.120 -0.000 0.000 0.293 329 V C -0.670 175.484 176.094 0.099 0.000 1.027 329 V CA -0.934 61.459 62.300 0.155 0.000 0.862 329 V CB 1.711 33.569 31.823 0.059 0.000 1.008 329 V HN 0.555 nan 8.190 nan 0.000 0.428 330 V N 3.856 123.836 119.914 0.110 0.000 2.465 330 V HA 0.691 4.811 4.120 -0.000 0.000 0.279 330 V C 0.296 176.376 176.094 -0.024 0.000 1.045 330 V CA 0.106 62.385 62.300 -0.035 0.000 0.938 330 V CB 1.705 33.474 31.823 -0.089 0.000 0.986 330 V HN 0.863 nan 8.190 nan 0.000 0.467 331 S N 3.768 119.369 115.700 -0.165 0.000 2.546 331 S HA 0.660 5.130 4.470 -0.000 0.000 0.272 331 S C -1.514 172.942 174.600 -0.240 0.000 1.140 331 S CA -0.643 57.506 58.200 -0.086 0.000 0.920 331 S CB 0.876 64.109 63.200 0.055 0.000 1.083 331 S HN 0.536 nan 8.310 nan 0.000 0.476 332 W N 3.122 124.316 121.300 -0.175 0.000 2.485 332 W HA 0.750 5.410 4.660 -0.000 0.000 0.364 332 W C -0.634 175.858 176.519 -0.045 0.000 1.171 332 W CA -0.305 56.833 57.345 -0.345 0.000 1.304 332 W CB 0.695 29.348 29.460 -1.346 0.000 1.335 332 W HN 0.686 nan 8.180 nan 0.000 0.643 333 Y N -1.331 118.963 120.300 -0.010 0.000 2.522 333 Y HA 0.242 4.792 4.550 -0.000 0.000 0.326 333 Y C -1.421 174.529 175.900 0.084 0.000 1.198 333 Y CA -2.087 56.040 58.100 0.045 0.000 1.112 333 Y CB 0.381 38.874 38.460 0.055 0.000 1.342 333 Y HN 0.345 nan 8.280 nan 0.000 0.460 334 D N 3.525 124.050 120.400 0.208 0.000 2.411 334 D HA 0.093 4.733 4.640 -0.000 0.000 0.225 334 D C 0.652 177.088 176.300 0.227 0.000 1.156 334 D CA -0.051 54.042 54.000 0.154 0.000 0.874 334 D CB 0.598 41.546 40.800 0.246 0.000 1.034 334 D HN 0.799 nan 8.370 nan 0.000 0.502 335 N N 3.298 122.040 118.700 0.071 0.000 2.430 335 N HA -0.202 4.538 4.740 -0.000 0.000 0.186 335 N C 0.609 176.264 175.510 0.242 0.000 1.032 335 N CA 1.027 54.191 53.050 0.189 0.000 0.893 335 N CB 0.134 38.619 38.487 -0.003 0.000 0.957 335 N HN 0.589 nan 8.380 nan 0.000 0.442 336 E N -0.849 119.514 120.200 0.272 0.000 2.244 336 E HA 0.024 4.374 4.350 -0.000 0.000 0.196 336 E C 1.484 178.287 176.600 0.338 0.000 0.939 336 E CA -0.240 56.337 56.400 0.295 0.000 0.884 336 E CB -0.101 29.798 29.700 0.331 0.000 0.850 336 E HN 0.344 nan 8.360 nan 0.000 0.481 337 W N 1.881 123.253 121.300 0.121 0.000 2.463 337 W HA -0.021 4.639 4.660 -0.000 0.000 0.316 337 W C 2.317 178.973 176.519 0.228 0.000 1.170 337 W CA 1.593 59.002 57.345 0.106 0.000 1.355 337 W CB -0.088 29.389 29.460 0.029 0.000 1.159 337 W HN 0.048 nan 8.180 nan 0.000 0.487 338 A N 0.083 123.128 122.820 0.375 0.000 1.859 338 A HA -0.333 3.987 4.320 -0.000 0.000 0.217 338 A C 1.842 179.536 177.584 0.184 0.000 1.198 338 A CA 2.066 54.230 52.037 0.211 0.000 0.629 338 A CB -1.917 17.231 19.000 0.247 0.000 0.830 338 A HN 0.545 nan 8.150 nan 0.000 0.446 339 Y N 1.355 121.738 120.300 0.139 0.000 2.114 339 Y HA -0.256 4.294 4.550 -0.000 0.000 0.282 339 Y C 2.792 178.717 175.900 0.041 0.000 1.165 339 Y CA 2.075 60.229 58.100 0.089 0.000 1.148 339 Y CB -0.365 38.166 38.460 0.118 0.000 0.972 339 Y HN 0.312 nan 8.280 nan 0.000 0.504 340 S N -0.721 115.065 115.700 0.143 0.000 2.382 340 S HA -0.209 4.261 4.470 -0.000 0.000 0.228 340 S C 1.727 176.201 174.600 -0.209 0.000 1.027 340 S CA 1.314 59.491 58.200 -0.039 0.000 0.991 340 S CB -0.530 62.631 63.200 -0.066 0.000 0.823 340 S HN 0.635 nan 8.310 nan 0.000 0.469 341 H N 0.774 119.681 119.070 -0.271 0.000 2.423 341 H HA 0.086 4.642 4.556 -0.000 0.000 0.297 341 H C 2.185 177.374 175.328 -0.231 0.000 1.075 341 H CA 0.875 56.755 56.048 -0.280 0.000 1.342 341 H CB 0.106 29.697 29.762 -0.284 0.000 1.395 341 H HN 0.166 nan 8.280 nan 0.000 0.530 342 R N 0.586 121.003 120.500 -0.138 0.000 2.092 342 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 342 R C 2.428 178.564 176.300 -0.273 0.000 1.119 342 R CA 0.396 56.367 56.100 -0.215 0.000 0.970 342 R CB -0.913 29.221 30.300 -0.277 0.000 0.864 342 R HN 0.172 nan 8.270 nan 0.000 0.440 343 V N 0.675 120.387 119.914 -0.338 0.000 2.343 343 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 343 V C 2.488 178.462 176.094 -0.199 0.000 1.051 343 V CA 1.393 63.530 62.300 -0.272 0.000 1.036 343 V CB -0.311 31.374 31.823 -0.230 0.000 0.654 343 V HN 0.019 nan 8.190 nan 0.000 0.451 344 V N 0.019 119.809 119.914 -0.207 0.000 2.427 344 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 344 V C 2.247 178.242 176.094 -0.166 0.000 1.051 344 V CA 2.060 64.244 62.300 -0.194 0.000 1.048 344 V CB -0.656 31.025 31.823 -0.237 0.000 0.666 344 V HN 0.569 nan 8.190 nan 0.000 0.456 345 D N -0.062 120.246 120.400 -0.153 0.000 2.092 345 D HA -0.169 4.471 4.640 -0.000 0.000 0.193 345 D C 1.982 178.223 176.300 -0.100 0.000 0.994 345 D CA 1.261 55.192 54.000 -0.116 0.000 0.828 345 D CB -0.442 40.287 40.800 -0.118 0.000 0.963 345 D HN 0.311 nan 8.370 nan 0.000 0.450 346 L N 0.770 121.912 121.223 -0.136 0.000 2.013 346 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 346 L C 2.309 179.116 176.870 -0.106 0.000 1.073 346 L CA 1.385 56.156 54.840 -0.116 0.000 0.753 346 L CB -0.552 41.412 42.059 -0.158 0.000 0.890 346 L HN -0.098 nan 8.230 nan 0.000 0.432 347 V N -0.042 119.779 119.914 -0.154 0.000 2.233 347 V HA -0.352 3.768 4.120 -0.000 0.000 0.247 347 V C 2.682 178.611 176.094 -0.276 0.000 1.050 347 V CA 2.399 64.565 62.300 -0.224 0.000 1.010 347 V CB -0.708 30.977 31.823 -0.230 0.000 0.637 347 V HN 0.471 nan 8.190 nan 0.000 0.444 348 R N -1.181 119.197 120.500 -0.203 0.000 2.127 348 R HA -0.212 4.128 4.340 -0.000 0.000 0.238 348 R C 2.310 178.545 176.300 -0.108 0.000 1.134 348 R CA 2.077 58.072 56.100 -0.174 0.000 0.975 348 R CB -0.521 29.706 30.300 -0.122 0.000 0.865 348 R HN 0.714 nan 8.270 nan 0.000 0.447 349 Y N 0.723 120.920 120.300 -0.172 0.000 2.220 349 Y HA -0.060 4.490 4.550 -0.000 0.000 0.291 349 Y C 2.125 177.948 175.900 -0.128 0.000 1.129 349 Y CA 1.287 59.313 58.100 -0.124 0.000 1.161 349 Y CB -0.040 38.350 38.460 -0.116 0.000 0.997 349 Y HN -0.115 nan 8.280 nan 0.000 0.522 350 M N -0.076 119.374 119.600 -0.250 0.000 2.117 350 M HA -0.179 4.301 4.480 -0.000 0.000 0.262 350 M C 2.422 178.625 176.300 -0.162 0.000 1.065 350 M CA 1.682 56.754 55.300 -0.380 0.000 1.114 350 M CB -0.414 31.947 32.600 -0.399 0.000 1.361 350 M HN 0.467 nan 8.290 nan 0.000 0.408 351 A N 0.141 122.824 122.820 -0.229 0.000 2.019 351 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 351 A C 2.291 179.812 177.584 -0.104 0.000 1.164 351 A CA 1.742 53.671 52.037 -0.180 0.000 0.644 351 A CB -0.731 18.038 19.000 -0.385 0.000 0.805 351 A HN 0.509 nan 8.150 nan 0.000 0.449 352 A N -0.136 122.584 122.820 -0.166 0.000 1.872 352 A HA -0.086 4.234 4.320 -0.000 0.000 0.214 352 A C 2.063 179.571 177.584 -0.127 0.000 1.187 352 A CA 1.500 53.451 52.037 -0.144 0.000 0.614 352 A CB -0.297 18.601 19.000 -0.171 0.000 0.826 352 A HN 0.344 nan 8.150 nan 0.000 0.442 353 K N -0.123 120.169 120.400 -0.179 0.000 2.288 353 K HA -0.091 4.229 4.320 -0.000 0.000 0.201 353 K C 0.918 177.520 176.600 0.003 0.000 1.048 353 K CA 1.261 57.498 56.287 -0.084 0.000 0.956 353 K CB -0.294 32.182 32.500 -0.040 0.000 0.746 353 K HN 0.396 nan 8.250 nan 0.000 0.461 354 D N 0.639 121.073 120.400 0.056 0.000 2.277 354 D HA -0.019 4.621 4.640 -0.000 0.000 0.208 354 D C 1.619 177.943 176.300 0.040 0.000 0.962 354 D CA 0.657 54.705 54.000 0.080 0.000 0.865 354 D CB 0.136 41.044 40.800 0.180 0.000 0.939 354 D HN 0.144 nan 8.370 nan 0.000 0.510 355 A N 0.396 123.226 122.820 0.017 0.000 1.970 355 A HA 0.208 4.528 4.320 -0.000 0.000 0.216 355 A C 2.163 179.743 177.584 -0.006 0.000 1.170 355 A CA 1.400 53.440 52.037 0.006 0.000 0.645 355 A CB -0.360 18.635 19.000 -0.008 0.000 0.816 355 A HN 0.199 nan 8.150 nan 0.000 0.447 356 A N -0.574 122.236 122.820 -0.016 0.000 1.840 356 A HA 0.110 4.430 4.320 -0.000 0.000 0.214 356 A C 2.215 179.788 177.584 -0.018 0.000 1.198 356 A CA 1.929 53.954 52.037 -0.019 0.000 0.608 356 A CB -0.637 18.347 19.000 -0.027 0.000 0.839 356 A HN 0.438 nan 8.150 nan 0.000 0.443 357 S N -1.661 114.025 115.700 -0.023 0.000 3.464 357 S HA 0.478 4.948 4.470 -0.000 0.000 0.176 357 S C 0.676 175.268 174.600 -0.014 0.000 0.824 357 S CA 0.200 58.383 58.200 -0.028 0.000 1.290 357 S CB 0.009 63.176 63.200 -0.055 0.000 0.644 357 S HN 0.975 nan 8.310 nan 0.000 0.659 358 S N 0.000 115.688 115.700 -0.021 0.000 2.498 358 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 358 S CA 0.000 58.200 58.200 0.001 0.000 1.107 358 S CB 0.000 63.208 63.200 0.013 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517