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 3cnq_1_S DATA FIRST_RESID 3 DATA SEQUENCE cVSYGVAQIK APALHSQGYT GSNVKVAVLA SGIDSSHPDL NVAGGASFVP DATA SEQUENCE SETNPFQDNN SHGTHVAGTV LAXXXXXXXX XVAPSASLYA VKVLGADGSG DATA SEQUENCE QASWIINGIE WAIANNMDVI NMSLGSPSGS AALKAAVDKA VASGVVVVAA DATA SEQUENCE AGNSGTSGSS STVSYPAKYP SVIAVGAVDS SNQRAPFSSV GPELDVMAPG DATA SEQUENCE VSIcSTLPGG KYGALSGTAM ASPHVAGAAA LILSKHPNWT NTQVRSSLEN DATA SEQUENCE TATKLGDSFY YGKGLINVEA AAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 174.046 174.090 -0.073 0.000 1.270 3 c CA 0.000 56.090 56.329 -0.398 0.000 1.963 3 c CB 0.000 42.323 42.510 -0.311 0.000 2.134 4 V N 5.927 125.830 119.914 -0.019 0.000 2.540 4 V HA 0.595 4.712 4.120 -0.005 0.000 0.302 4 V C 0.517 176.635 176.094 0.040 0.000 1.035 4 V CA -0.253 62.062 62.300 0.024 0.000 0.873 4 V CB 2.461 34.297 31.823 0.020 0.000 0.992 4 V HN 1.021 nan 8.190 nan 0.000 0.428 5 S N 4.062 119.772 115.700 0.015 0.000 2.546 5 S HA -0.024 4.443 4.470 -0.005 0.000 0.290 5 S C 0.992 175.579 174.600 -0.021 0.000 1.290 5 S CA 0.195 58.367 58.200 -0.046 0.000 1.069 5 S CB -0.158 62.996 63.200 -0.078 0.000 0.846 5 S HN 0.929 nan 8.310 nan 0.000 0.495 6 Y N 1.473 121.831 120.300 0.097 0.000 2.425 6 Y HA 0.009 4.556 4.550 -0.005 0.000 0.285 6 Y C 1.853 177.797 175.900 0.073 0.000 1.170 6 Y CA 0.664 58.805 58.100 0.070 0.000 1.304 6 Y CB -1.334 37.157 38.460 0.052 0.000 0.972 6 Y HN 0.667 nan 8.280 nan 0.000 0.558 7 G N 0.690 109.275 108.800 -0.359 0.000 2.422 7 G HA2 -0.166 3.790 3.960 -0.005 0.000 0.218 7 G HA3 -0.166 3.790 3.960 -0.005 0.000 0.218 7 G C 1.591 176.512 174.900 0.035 0.000 1.140 7 G CA 1.153 46.094 45.100 -0.266 0.000 0.775 7 G HN 0.412 nan 8.290 nan 0.000 0.545 8 V N 1.596 121.572 119.914 0.102 0.000 2.255 8 V HA -0.174 3.943 4.120 -0.005 0.000 0.247 8 V C 3.310 179.439 176.094 0.060 0.000 1.051 8 V CA 2.133 64.495 62.300 0.103 0.000 1.018 8 V CB -0.938 30.939 31.823 0.091 0.000 0.641 8 V HN 0.452 nan 8.190 nan 0.000 0.445 9 A N -0.971 121.890 122.820 0.068 0.000 1.930 9 A HA -0.278 4.039 4.320 -0.005 0.000 0.217 9 A C 2.246 179.865 177.584 0.057 0.000 1.175 9 A CA 1.928 53.998 52.037 0.054 0.000 0.627 9 A CB -0.527 18.515 19.000 0.071 0.000 0.815 9 A HN 0.605 nan 8.150 nan 0.000 0.443 10 Q N 0.004 119.855 119.800 0.085 0.000 2.124 10 Q HA -0.122 4.214 4.340 -0.005 0.000 0.202 10 Q C 1.770 177.797 176.000 0.046 0.000 0.977 10 Q CA 1.755 57.608 55.803 0.083 0.000 0.850 10 Q CB -0.329 28.490 28.738 0.135 0.000 0.901 10 Q HN 0.874 nan 8.270 nan 0.000 0.429 11 I N -3.080 117.511 120.570 0.035 0.000 3.684 11 I HA 0.123 4.289 4.170 -0.005 0.000 0.304 11 I C -0.234 175.896 176.117 0.022 0.000 1.278 11 I CA 0.180 61.500 61.300 0.033 0.000 1.272 11 I CB 0.088 38.118 38.000 0.050 0.000 1.029 11 I HN 0.043 nan 8.210 nan 0.000 0.458 12 K N 0.436 120.841 120.400 0.009 0.000 3.230 12 K HA -0.218 4.098 4.320 -0.005 0.000 0.285 12 K C 1.243 177.806 176.600 -0.062 0.000 1.196 12 K CA 0.447 56.726 56.287 -0.013 0.000 0.838 12 K CB -1.837 30.665 32.500 0.003 0.000 1.262 12 K HN 0.631 nan 8.250 nan 0.000 0.492 13 A N 0.549 123.312 122.820 -0.096 0.000 1.940 13 A HA -0.095 4.222 4.320 -0.005 0.000 0.219 13 A C -0.645 176.614 177.584 -0.542 0.000 1.176 13 A CA 1.376 53.273 52.037 -0.233 0.000 0.631 13 A CB -0.652 18.248 19.000 -0.167 0.000 0.814 13 A HN 0.277 nan 8.150 nan 0.000 0.446 14 P HA -0.016 nan 4.420 nan 0.000 0.230 14 P C 1.485 178.698 177.300 -0.146 0.000 1.158 14 P CA 1.265 64.165 63.100 -0.333 0.000 0.769 14 P CB -0.034 31.611 31.700 -0.091 0.000 0.807 15 A N -0.197 122.562 122.820 -0.102 0.000 1.908 15 A HA -0.165 4.151 4.320 -0.005 0.000 0.218 15 A C 2.082 179.673 177.584 0.012 0.000 1.181 15 A CA 1.356 53.378 52.037 -0.024 0.000 0.627 15 A CB -1.443 17.552 19.000 -0.007 0.000 0.818 15 A HN 0.087 nan 8.150 nan 0.000 0.445 16 L N -0.989 120.227 121.223 -0.011 0.000 2.072 16 L HA -0.134 4.203 4.340 -0.005 0.000 0.205 16 L C 2.404 179.395 176.870 0.203 0.000 1.079 16 L CA 2.020 56.929 54.840 0.115 0.000 0.752 16 L CB -1.749 40.377 42.059 0.112 0.000 0.906 16 L HN 0.612 nan 8.230 nan 0.000 0.436 17 H N -1.032 118.070 119.070 0.054 0.000 2.352 17 H HA -0.134 4.419 4.556 -0.006 0.000 0.299 17 H C 2.436 177.754 175.328 -0.016 0.000 1.097 17 H CA 1.167 57.223 56.048 0.014 0.000 1.311 17 H CB 0.148 29.916 29.762 0.011 0.000 1.377 17 H HN 0.259 nan 8.280 nan 0.000 0.504 18 S N 0.646 116.415 115.700 0.115 0.000 2.399 18 S HA -0.163 4.304 4.470 -0.005 0.000 0.231 18 S C 1.889 176.495 174.600 0.009 0.000 1.022 18 S CA 1.095 59.323 58.200 0.048 0.000 0.983 18 S CB -0.114 63.108 63.200 0.036 0.000 0.803 18 S HN 0.492 nan 8.310 nan 0.000 0.480 19 Q N -0.248 119.567 119.800 0.024 0.000 2.472 19 Q HA 0.186 4.523 4.340 -0.005 0.000 0.208 19 Q C 1.312 177.142 176.000 -0.284 0.000 0.958 19 Q CA 0.478 56.268 55.803 -0.021 0.000 0.932 19 Q CB 0.137 28.969 28.738 0.158 0.000 1.007 19 Q HN 0.613 nan 8.270 nan 0.000 0.508 20 G N -0.038 108.593 108.800 -0.282 0.000 2.134 20 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.209 20 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.209 20 G C -0.702 173.829 174.900 -0.615 0.000 0.993 20 G CA -0.500 44.333 45.100 -0.445 0.000 0.669 20 G HN 0.254 nan 8.290 nan 0.000 0.519 21 Y N 0.730 121.030 120.300 0.000 0.000 2.334 21 Y HA 0.574 5.121 4.550 -0.005 0.000 0.336 21 Y C 1.167 177.098 175.900 0.051 0.000 0.960 21 Y CA -0.318 57.776 58.100 -0.010 0.000 1.164 21 Y CB 2.091 40.520 38.460 -0.051 0.000 1.155 21 Y HN 0.272 nan 8.280 nan 0.000 0.478 22 T N -1.925 112.696 114.554 0.112 0.000 3.170 22 T HA 0.427 4.773 4.350 -0.005 0.000 0.288 22 T C 1.116 175.833 174.700 0.028 0.000 0.992 22 T CA 0.081 62.183 62.100 0.005 0.000 0.909 22 T CB 0.003 68.770 68.868 -0.168 0.000 1.133 22 T HN 1.060 nan 8.240 nan 0.000 0.530 23 G N 1.260 110.103 108.800 0.072 0.000 2.159 23 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.227 23 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.227 23 G C 0.115 175.038 174.900 0.039 0.000 0.986 23 G CA -0.206 44.925 45.100 0.052 0.000 0.651 23 G HN 0.694 nan 8.290 nan 0.000 0.523 24 S N 0.256 115.977 115.700 0.035 0.000 2.563 24 S HA 0.282 4.749 4.470 -0.005 0.000 0.294 24 S C 1.248 175.869 174.600 0.035 0.000 1.279 24 S CA 1.004 59.219 58.200 0.026 0.000 1.069 24 S CB 0.051 63.262 63.200 0.019 0.000 0.828 24 S HN 0.837 nan 8.310 nan 0.000 0.497 25 N N -1.166 117.557 118.700 0.038 0.000 2.965 25 N HA -0.156 4.581 4.740 -0.005 0.000 0.232 25 N C -0.737 174.809 175.510 0.060 0.000 0.913 25 N CA 0.483 53.561 53.050 0.047 0.000 0.981 25 N CB -1.112 37.396 38.487 0.034 0.000 1.077 25 N HN 0.332 nan 8.380 nan 0.000 0.589 26 V N 1.390 121.342 119.914 0.064 0.000 2.439 26 V HA 0.230 4.347 4.120 -0.005 0.000 0.282 26 V C 0.490 176.657 176.094 0.121 0.000 1.039 26 V CA -0.200 62.144 62.300 0.073 0.000 0.913 26 V CB 1.651 33.508 31.823 0.058 0.000 0.983 26 V HN 0.039 nan 8.190 nan 0.000 0.460 27 K N 3.836 124.315 120.400 0.132 0.000 2.253 27 K HA 0.570 4.887 4.320 -0.005 0.000 0.277 27 K C -1.104 175.608 176.600 0.187 0.000 1.053 27 K CA -0.409 56.010 56.287 0.219 0.000 0.892 27 K CB 1.674 34.220 32.500 0.076 0.000 1.102 27 K HN 0.469 nan 8.250 nan 0.000 0.469 28 V N 2.675 122.752 119.914 0.271 0.000 2.357 28 V HA 0.341 4.458 4.120 -0.005 0.000 0.284 28 V C -0.098 176.170 176.094 0.289 0.000 1.018 28 V CA -1.019 61.407 62.300 0.210 0.000 0.841 28 V CB 1.380 33.289 31.823 0.144 0.000 0.991 28 V HN 0.831 nan 8.190 nan 0.000 0.437 29 A N 5.008 127.970 122.820 0.237 0.000 2.309 29 A HA 0.647 4.964 4.320 -0.005 0.000 0.290 29 A C -0.243 177.453 177.584 0.186 0.000 1.206 29 A CA -0.327 51.872 52.037 0.271 0.000 0.850 29 A CB 0.574 19.735 19.000 0.268 0.000 1.118 29 A HN 0.705 nan 8.150 nan 0.000 0.523 30 V N 4.892 124.903 119.914 0.163 0.000 2.304 30 V HA 0.133 4.250 4.120 -0.005 0.000 0.262 30 V C -0.357 175.787 176.094 0.082 0.000 1.061 30 V CA -0.170 62.186 62.300 0.094 0.000 0.872 30 V CB 0.336 32.186 31.823 0.044 0.000 1.077 30 V HN 0.693 nan 8.190 nan 0.000 0.480 31 L N 5.606 126.891 121.223 0.103 0.000 2.334 31 L HA 0.675 5.012 4.340 -0.005 0.000 0.286 31 L C 0.505 177.451 176.870 0.125 0.000 1.108 31 L CA 0.990 55.898 54.840 0.114 0.000 0.875 31 L CB 0.245 42.383 42.059 0.131 0.000 1.246 31 L HN 0.822 nan 8.230 nan 0.000 0.439 32 A N 1.452 124.328 122.820 0.094 0.000 4.812 32 A HA 0.557 4.874 4.320 -0.005 0.000 0.246 32 A C 0.396 178.033 177.584 0.089 0.000 0.986 32 A CA 0.291 52.396 52.037 0.113 0.000 0.616 32 A CB 0.249 19.082 19.000 -0.279 0.000 1.826 32 A HN 0.373 nan 8.150 nan 0.000 0.887 33 S N -0.283 115.428 115.700 0.018 0.000 2.614 33 S HA 0.508 4.975 4.470 -0.005 0.000 0.230 33 S C 0.903 175.488 174.600 -0.025 0.000 0.952 33 S CA 1.058 59.294 58.200 0.059 0.000 0.949 33 S CB -0.752 62.534 63.200 0.143 0.000 0.786 33 S HN 2.630 nan 8.310 nan 0.000 0.478 34 G N 0.778 109.540 108.800 -0.064 0.000 2.603 34 G HA2 -0.008 3.949 3.960 -0.005 0.000 0.686 34 G HA3 -0.008 3.949 3.960 -0.005 0.000 0.686 34 G C -1.117 173.750 174.900 -0.055 0.000 1.286 34 G CA -0.668 44.382 45.100 -0.083 0.000 0.871 34 G HN 0.526 nan 8.290 nan 0.000 0.568 35 I N 0.450 121.019 120.570 -0.002 0.000 2.478 35 I HA 0.292 4.459 4.170 -0.005 0.000 0.287 35 I C -0.577 175.582 176.117 0.070 0.000 1.042 35 I CA -0.708 60.604 61.300 0.019 0.000 1.067 35 I CB 2.053 40.075 38.000 0.037 0.000 1.233 35 I HN 0.583 nan 8.210 nan 0.000 0.431 36 D N 3.134 123.559 120.400 0.042 0.000 2.383 36 D HA 0.062 4.699 4.640 -0.005 0.000 0.252 36 D C 1.326 177.666 176.300 0.068 0.000 1.166 36 D CA 0.251 54.288 54.000 0.063 0.000 0.879 36 D CB 1.151 41.985 40.800 0.056 0.000 1.164 36 D HN 0.582 nan 8.370 nan 0.000 0.462 37 S N 1.190 116.930 115.700 0.066 0.000 2.507 37 S HA -0.180 4.287 4.470 -0.005 0.000 0.235 37 S C 1.820 176.416 174.600 -0.006 0.000 0.988 37 S CA 0.730 58.938 58.200 0.013 0.000 0.944 37 S CB -0.371 62.831 63.200 0.004 0.000 0.762 37 S HN 0.451 nan 8.310 nan 0.000 0.526 38 S N 0.358 116.057 115.700 -0.002 0.000 2.537 38 S HA -0.068 4.399 4.470 -0.005 0.000 0.240 38 S C 0.547 175.070 174.600 -0.128 0.000 0.981 38 S CA 0.152 58.315 58.200 -0.063 0.000 0.948 38 S CB -0.765 62.388 63.200 -0.078 0.000 0.759 38 S HN 0.652 nan 8.310 nan 0.000 0.531 39 H N 2.246 121.281 119.070 -0.059 0.000 2.594 39 H HA 0.295 4.848 4.556 -0.005 0.000 0.304 39 H C -1.777 173.520 175.328 -0.052 0.000 1.068 39 H CA -1.817 54.190 56.048 -0.068 0.000 1.308 39 H CB 1.737 31.433 29.762 -0.110 0.000 1.409 39 H HN 0.141 nan 8.280 nan 0.000 0.460 40 P HA -0.190 nan 4.420 nan 0.000 0.215 40 P C 0.990 178.325 177.300 0.059 0.000 1.157 40 P CA 1.673 64.796 63.100 0.037 0.000 0.874 40 P CB 0.416 32.139 31.700 0.038 0.000 0.790 41 D N -1.519 118.950 120.400 0.114 0.000 2.201 41 D HA -0.057 4.579 4.640 -0.005 0.000 0.209 41 D C 0.767 177.080 176.300 0.021 0.000 0.961 41 D CA 0.131 54.172 54.000 0.068 0.000 0.861 41 D CB -1.020 39.843 40.800 0.105 0.000 0.997 41 D HN 0.000 nan 8.370 nan 0.000 0.486 42 L N 1.832 123.064 121.223 0.016 0.000 2.615 42 L HA -0.001 4.336 4.340 -0.005 0.000 0.271 42 L C 0.340 177.181 176.870 -0.049 0.000 1.183 42 L CA 0.151 54.963 54.840 -0.046 0.000 0.933 42 L CB -0.099 41.914 42.059 -0.077 0.000 1.199 42 L HN 0.354 nan 8.230 nan 0.000 0.487 43 N N 3.608 122.268 118.700 -0.066 0.000 2.438 43 N HA 0.322 5.059 4.740 -0.005 0.000 0.282 43 N C -1.302 174.138 175.510 -0.116 0.000 1.037 43 N CA -0.448 52.549 53.050 -0.088 0.000 0.942 43 N CB 1.854 40.293 38.487 -0.080 0.000 1.136 43 N HN 0.211 nan 8.380 nan 0.000 0.481 44 V N 3.058 122.878 119.914 -0.157 0.000 2.443 44 V HA 0.352 4.469 4.120 -0.005 0.000 0.293 44 V C 1.020 176.946 176.094 -0.279 0.000 1.021 44 V CA -0.621 61.561 62.300 -0.196 0.000 0.848 44 V CB 1.022 32.755 31.823 -0.151 0.000 0.998 44 V HN 0.856 nan 8.190 nan 0.000 0.424 45 A N 3.584 126.156 122.820 -0.414 0.000 2.016 45 A HA 0.606 4.923 4.320 -0.005 0.000 0.217 45 A C 1.133 178.508 177.584 -0.348 0.000 1.162 45 A CA 1.296 53.054 52.037 -0.465 0.000 0.662 45 A CB -0.087 18.481 19.000 -0.720 0.000 0.812 45 A HN 1.367 nan 8.150 nan 0.000 0.450 46 G N -4.015 104.613 108.800 -0.287 0.000 2.325 46 G HA2 0.599 4.556 3.960 -0.005 0.000 0.295 46 G HA3 0.599 4.556 3.960 -0.005 0.000 0.295 46 G C -0.345 174.856 174.900 0.501 0.000 1.274 46 G CA 0.053 45.296 45.100 0.239 0.000 0.857 46 G HN 1.645 nan 8.290 nan 0.000 0.499 47 G N -2.034 107.086 108.800 0.534 0.000 2.341 47 G HA2 0.756 4.713 3.960 -0.005 0.000 0.293 47 G HA3 0.756 4.713 3.960 -0.005 0.000 0.293 47 G C -0.997 173.666 174.900 -0.395 0.000 1.298 47 G CA 0.943 46.058 45.100 0.026 0.000 0.868 47 G HN 2.467 nan 8.290 nan 0.000 0.540 48 A N -1.084 121.265 122.820 -0.785 0.000 2.605 48 A HA 0.926 5.243 4.320 -0.005 0.000 0.294 48 A C -0.537 176.484 177.584 -0.939 0.000 1.062 48 A CA 0.470 51.968 52.037 -0.898 0.000 0.682 48 A CB 1.418 19.686 19.000 -1.218 0.000 1.278 48 A HN 2.109 nan 8.150 nan 0.000 0.410 49 S N -0.161 114.951 115.700 -0.981 0.000 2.472 49 S HA 0.751 5.218 4.470 -0.005 0.000 0.303 49 S C -0.906 172.986 174.600 -1.180 0.000 1.099 49 S CA -0.345 57.353 58.200 -0.836 0.000 1.077 49 S CB 0.168 63.037 63.200 -0.551 0.000 1.031 49 S HN 0.644 nan 8.310 nan 0.000 0.487 50 F N 2.982 122.767 119.950 -0.275 0.000 2.735 50 F HA 0.351 4.879 4.527 0.002 0.000 0.308 50 F C -0.038 175.450 175.800 -0.519 0.000 1.112 50 F CA -0.356 57.481 58.000 -0.272 0.000 1.235 50 F CB 0.765 39.696 39.000 -0.114 0.000 1.027 50 F HN 0.264 nan 8.300 nan 0.000 0.528 51 V N 2.612 122.232 119.914 -0.490 0.000 2.334 51 V HA 0.168 4.285 4.120 -0.005 0.000 0.267 51 V C -1.473 174.217 176.094 -0.674 0.000 1.040 51 V CA -1.316 60.498 62.300 -0.810 0.000 0.866 51 V CB 1.344 32.895 31.823 -0.452 0.000 1.019 51 V HN -0.015 nan 8.190 nan 0.000 0.468 52 P HA -0.150 nan 4.420 nan 0.000 0.216 52 P C 1.581 178.719 177.300 -0.269 0.000 1.150 52 P CA 1.558 64.416 63.100 -0.404 0.000 0.843 52 P CB 0.224 31.746 31.700 -0.296 0.000 0.787 53 S N -2.125 113.423 115.700 -0.252 0.000 2.575 53 S HA 0.084 4.551 4.470 -0.005 0.000 0.215 53 S C 0.488 175.001 174.600 -0.145 0.000 0.966 53 S CA 0.007 58.119 58.200 -0.147 0.000 0.911 53 S CB -0.535 62.615 63.200 -0.084 0.000 0.780 53 S HN 0.138 nan 8.310 nan 0.000 0.514 54 E N 1.618 121.699 120.200 -0.199 0.000 2.731 54 E HA 0.159 4.505 4.350 -0.005 0.000 0.248 54 E C 0.068 176.535 176.600 -0.223 0.000 1.084 54 E CA -0.100 56.195 56.400 -0.175 0.000 0.776 54 E CB 1.177 30.789 29.700 -0.147 0.000 1.404 54 E HN 0.491 nan 8.360 nan 0.000 0.395 55 T N -0.980 113.451 114.554 -0.204 0.000 3.085 55 T HA -0.057 4.290 4.350 -0.005 0.000 0.263 55 T C 0.784 175.321 174.700 -0.272 0.000 1.127 55 T CA 0.201 62.156 62.100 -0.240 0.000 1.103 55 T CB -0.022 68.734 68.868 -0.186 0.000 0.921 55 T HN 0.055 nan 8.240 nan 0.000 0.510 56 N N 2.612 121.168 118.700 -0.240 0.000 2.457 56 N HA 0.296 5.033 4.740 -0.005 0.000 0.250 56 N C -1.923 173.364 175.510 -0.372 0.000 0.982 56 N CA -2.679 50.209 53.050 -0.270 0.000 0.941 56 N CB 2.047 40.451 38.487 -0.138 0.000 1.120 56 N HN 0.015 nan 8.380 nan 0.000 0.505 57 P HA 0.015 nan 4.420 nan 0.000 0.233 57 P C 0.132 177.100 177.300 -0.553 0.000 1.167 57 P CA 0.659 63.363 63.100 -0.660 0.000 0.770 57 P CB -0.012 31.160 31.700 -0.881 0.000 0.837 58 F N -0.203 119.691 119.950 -0.094 0.000 2.660 58 F HA 0.345 4.871 4.527 -0.002 0.000 0.302 58 F C 1.179 176.944 175.800 -0.059 0.000 1.103 58 F CA -0.545 57.412 58.000 -0.072 0.000 1.340 58 F CB -0.417 38.544 39.000 -0.064 0.000 1.048 58 F HN -0.048 nan 8.300 nan 0.000 0.551 59 Q N 1.226 121.033 119.800 0.012 0.000 2.325 59 Q HA 0.255 4.591 4.340 -0.005 0.000 0.270 59 Q C -1.574 174.414 176.000 -0.020 0.000 1.020 59 Q CA -0.588 55.217 55.803 0.004 0.000 0.785 59 Q CB 1.499 30.226 28.738 -0.018 0.000 1.259 59 Q HN 0.042 nan 8.270 nan 0.000 0.452 60 D N 3.107 123.506 120.400 -0.001 0.000 2.441 60 D HA 0.195 4.832 4.640 -0.005 0.000 0.231 60 D C -0.221 176.083 176.300 0.006 0.000 1.073 60 D CA -0.333 53.665 54.000 -0.004 0.000 0.850 60 D CB 0.836 41.634 40.800 -0.003 0.000 1.062 60 D HN 0.531 nan 8.370 nan 0.000 0.524 61 N N 3.128 121.831 118.700 0.005 0.000 2.383 61 N HA -0.048 4.689 4.740 -0.005 0.000 0.192 61 N C 0.734 176.259 175.510 0.025 0.000 1.141 61 N CA 0.039 53.096 53.050 0.011 0.000 0.851 61 N CB 0.408 38.897 38.487 0.003 0.000 0.976 61 N HN 0.524 nan 8.380 nan 0.000 0.465 62 N N 0.343 119.066 118.700 0.039 0.000 2.557 62 N HA -0.098 4.638 4.740 -0.005 0.000 0.217 62 N C 0.726 176.270 175.510 0.057 0.000 1.062 62 N CA 1.425 54.508 53.050 0.056 0.000 0.863 62 N CB 0.571 39.115 38.487 0.096 0.000 1.390 62 N HN 0.082 nan 8.380 nan 0.000 0.445 63 S N -1.049 114.685 115.700 0.056 0.000 1.513 63 S HA -0.218 4.249 4.470 -0.005 0.000 0.248 63 S C 1.342 175.985 174.600 0.072 0.000 0.861 63 S CA 1.009 59.241 58.200 0.053 0.000 1.179 63 S CB -2.476 60.752 63.200 0.046 0.000 1.374 63 S HN 0.665 nan 8.310 nan 0.000 0.512 64 H N 2.203 121.281 119.070 0.014 0.000 2.289 64 H HA -0.035 4.517 4.556 -0.007 0.000 0.296 64 H C 2.166 177.525 175.328 0.052 0.000 1.091 64 H CA 2.482 58.542 56.048 0.020 0.000 1.274 64 H CB -1.140 28.622 29.762 0.000 0.000 1.364 64 H HN 0.678 nan 8.280 nan 0.000 0.490 65 G N -0.305 108.210 108.800 -0.475 0.000 2.422 65 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.218 65 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.218 65 G C 1.745 176.529 174.900 -0.194 0.000 1.146 65 G CA 1.264 46.097 45.100 -0.445 0.000 0.769 65 G HN 0.507 nan 8.290 nan 0.000 0.547 66 T N -0.400 114.091 114.554 -0.105 0.000 2.821 66 T HA -0.079 4.267 4.350 -0.005 0.000 0.267 66 T C 2.005 176.638 174.700 -0.112 0.000 1.046 66 T CA 1.101 63.147 62.100 -0.090 0.000 1.139 66 T CB -0.339 68.498 68.868 -0.053 0.000 0.871 66 T HN 0.372 nan 8.240 nan 0.000 0.454 67 H N 0.749 119.738 119.070 -0.134 0.000 2.293 67 H HA -0.032 4.520 4.556 -0.006 0.000 0.300 67 H C 2.306 177.575 175.328 -0.099 0.000 1.082 67 H CA 1.477 57.460 56.048 -0.108 0.000 1.308 67 H CB -0.322 29.416 29.762 -0.040 0.000 1.375 67 H HN 0.134 nan 8.280 nan 0.000 0.495 68 V N 1.429 121.370 119.914 0.046 0.000 2.255 68 V HA -0.316 3.801 4.120 -0.005 0.000 0.247 68 V C 3.064 179.109 176.094 -0.081 0.000 1.051 68 V CA 1.799 64.098 62.300 -0.003 0.000 1.018 68 V CB -1.300 30.511 31.823 -0.019 0.000 0.641 68 V HN 0.574 nan 8.190 nan 0.000 0.445 69 A N 0.531 123.291 122.820 -0.099 0.000 1.892 69 A HA -0.198 4.119 4.320 -0.005 0.000 0.218 69 A C 2.440 179.942 177.584 -0.136 0.000 1.188 69 A CA 2.293 54.271 52.037 -0.098 0.000 0.631 69 A CB -1.409 17.535 19.000 -0.093 0.000 0.822 69 A HN 0.574 nan 8.150 nan 0.000 0.447 70 G N -1.567 107.111 108.800 -0.205 0.000 2.450 70 G HA2 -0.142 3.814 3.960 -0.005 0.000 0.220 70 G HA3 -0.142 3.814 3.960 -0.005 0.000 0.220 70 G C 1.532 176.311 174.900 -0.203 0.000 1.130 70 G CA 1.662 46.620 45.100 -0.238 0.000 0.760 70 G HN 0.461 nan 8.290 nan 0.000 0.557 71 T N 0.756 115.170 114.554 -0.233 0.000 2.812 71 T HA -0.064 4.283 4.350 -0.005 0.000 0.264 71 T C 2.584 177.149 174.700 -0.224 0.000 1.042 71 T CA 1.014 62.952 62.100 -0.270 0.000 1.140 71 T CB -0.184 68.486 68.868 -0.330 0.000 0.870 71 T HN 0.074 nan 8.240 nan 0.000 0.445 72 V N 1.678 121.505 119.914 -0.146 0.000 2.282 72 V HA -0.150 3.966 4.120 -0.005 0.000 0.249 72 V C 2.438 178.497 176.094 -0.057 0.000 1.057 72 V CA 1.616 63.867 62.300 -0.081 0.000 1.032 72 V CB -0.646 31.157 31.823 -0.033 0.000 0.645 72 V HN 0.437 nan 8.190 nan 0.000 0.447 73 L N -0.525 120.657 121.223 -0.068 0.000 2.240 73 L HA 0.109 4.446 4.340 -0.005 0.000 0.211 73 L C 1.706 178.554 176.870 -0.036 0.000 1.106 73 L CA 0.414 55.225 54.840 -0.048 0.000 0.793 73 L CB -0.508 41.514 42.059 -0.061 0.000 0.927 73 L HN 0.366 nan 8.230 nan 0.000 0.446 85 A N 0.833 123.712 122.820 0.099 0.000 2.842 85 A HA 0.741 5.058 4.320 -0.005 0.000 0.339 85 A C -2.001 175.577 177.584 -0.009 0.000 1.177 85 A CA -1.026 51.054 52.037 0.072 0.000 0.797 85 A CB 0.722 19.762 19.000 0.066 0.000 1.094 85 A HN 0.267 nan 8.150 nan 0.000 0.474 86 P HA -0.097 nan 4.420 nan 0.000 0.219 86 P C 1.219 178.478 177.300 -0.069 0.000 1.146 86 P CA 1.442 64.487 63.100 -0.091 0.000 0.808 86 P CB 0.405 32.007 31.700 -0.163 0.000 0.779 87 S N -1.580 114.084 115.700 -0.061 0.000 2.556 87 S HA 0.323 4.790 4.470 -0.005 0.000 0.216 87 S C 0.937 175.531 174.600 -0.010 0.000 0.970 87 S CA -0.295 57.882 58.200 -0.037 0.000 0.912 87 S CB -0.324 62.854 63.200 -0.037 0.000 0.790 87 S HN 0.126 nan 8.310 nan 0.000 0.504 88 A N 1.608 124.429 122.820 0.001 0.000 2.425 88 A HA 0.463 4.779 4.320 -0.005 0.000 0.242 88 A C 0.324 177.921 177.584 0.021 0.000 1.077 88 A CA -0.081 51.973 52.037 0.028 0.000 0.781 88 A CB 0.211 19.235 19.000 0.041 0.000 1.020 88 A HN 0.257 nan 8.150 nan 0.000 0.494 89 S N 1.244 116.982 115.700 0.064 0.000 2.422 89 S HA 0.445 4.912 4.470 -0.005 0.000 0.298 89 S C -0.257 174.364 174.600 0.035 0.000 1.118 89 S CA -0.308 57.909 58.200 0.028 0.000 1.083 89 S CB 0.104 63.385 63.200 0.135 0.000 0.971 89 S HN 0.484 nan 8.310 nan 0.000 0.478 90 L N 3.951 125.106 121.223 -0.113 0.000 2.312 90 L HA 0.469 4.805 4.340 -0.005 0.000 0.281 90 L C -1.091 175.646 176.870 -0.221 0.000 1.070 90 L CA -0.642 54.172 54.840 -0.043 0.000 0.805 90 L CB 0.520 42.555 42.059 -0.041 0.000 1.174 90 L HN 0.600 nan 8.230 nan 0.000 0.434 91 Y N 1.171 121.555 120.300 0.140 0.000 2.341 91 Y HA 0.469 5.016 4.550 -0.005 0.000 0.338 91 Y C 0.401 176.371 175.900 0.116 0.000 0.965 91 Y CA -0.864 57.352 58.100 0.195 0.000 1.108 91 Y CB 1.847 40.514 38.460 0.345 0.000 1.180 91 Y HN 0.582 nan 8.280 nan 0.000 0.458 92 A N 3.709 126.639 122.820 0.183 0.000 2.539 92 A HA 0.529 4.845 4.320 -0.005 0.000 0.306 92 A C -0.746 176.776 177.584 -0.103 0.000 1.392 92 A CA -0.436 51.629 52.037 0.046 0.000 1.060 92 A CB -0.647 18.399 19.000 0.076 0.000 1.134 92 A HN 0.541 nan 8.150 nan 0.000 0.542 93 V N 4.065 123.945 119.914 -0.057 0.000 2.277 93 V HA 0.188 4.305 4.120 -0.005 0.000 0.269 93 V C 0.442 176.515 176.094 -0.035 0.000 1.036 93 V CA -0.500 61.736 62.300 -0.106 0.000 0.821 93 V CB 0.707 32.544 31.823 0.024 0.000 1.052 93 V HN 0.843 nan 8.190 nan 0.000 0.462 94 K N 3.809 124.134 120.400 -0.124 0.000 2.310 94 K HA 0.345 4.661 4.320 -0.005 0.000 0.290 94 K C 0.601 177.224 176.600 0.039 0.000 1.077 94 K CA -0.161 56.080 56.287 -0.076 0.000 0.922 94 K CB 0.934 33.320 32.500 -0.190 0.000 1.057 94 K HN 0.610 nan 8.250 nan 0.000 0.479 95 V N 2.448 122.444 119.914 0.136 0.000 3.451 95 V HA 0.324 4.440 4.120 -0.005 0.000 0.288 95 V C -0.183 176.114 176.094 0.338 0.000 1.502 95 V CA -0.400 62.056 62.300 0.260 0.000 1.026 95 V CB -0.196 31.780 31.823 0.255 0.000 0.840 95 V HN 0.457 nan 8.190 nan 0.000 0.437 96 L N 1.367 122.737 121.223 0.244 0.000 2.362 96 L HA 0.909 5.245 4.340 -0.005 0.000 0.271 96 L C 0.831 177.817 176.870 0.192 0.000 1.002 96 L CA -0.278 54.718 54.840 0.259 0.000 0.818 96 L CB 1.668 43.857 42.059 0.216 0.000 1.298 96 L HN 0.216 nan 8.230 nan 0.000 0.420 97 G N 0.290 109.222 108.800 0.220 0.000 2.525 97 G HA2 0.428 4.385 3.960 -0.005 0.000 0.287 97 G HA3 0.428 4.385 3.960 -0.005 0.000 0.287 97 G C 0.950 175.905 174.900 0.092 0.000 1.350 97 G CA 0.150 45.325 45.100 0.125 0.000 1.039 97 G HN 0.780 nan 8.290 nan 0.000 0.513 98 A N -0.098 122.757 122.820 0.057 0.000 1.948 98 A HA -0.130 4.187 4.320 -0.005 0.000 0.220 98 A C 1.882 179.495 177.584 0.048 0.000 1.177 98 A CA 2.430 54.494 52.037 0.044 0.000 0.636 98 A CB -0.532 18.483 19.000 0.026 0.000 0.815 98 A HN 0.655 nan 8.150 nan 0.000 0.449 99 D N -1.996 118.436 120.400 0.053 0.000 2.349 99 D HA 0.246 4.883 4.640 -0.005 0.000 0.224 99 D C 1.170 177.488 176.300 0.030 0.000 1.029 99 D CA 0.984 55.007 54.000 0.037 0.000 0.879 99 D CB -0.731 40.089 40.800 0.034 0.000 0.906 99 D HN 0.875 nan 8.370 nan 0.000 0.528 100 G N -0.034 108.796 108.800 0.051 0.000 2.179 100 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.260 100 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.260 100 G C 0.305 175.216 174.900 0.018 0.000 0.977 100 G CA 0.547 45.664 45.100 0.028 0.000 0.641 100 G HN 0.899 nan 8.290 nan 0.000 0.533 101 S N -0.751 114.978 115.700 0.049 0.000 2.638 101 S HA 0.912 5.379 4.470 -0.005 0.000 0.298 101 S C 0.098 174.751 174.600 0.088 0.000 1.111 101 S CA 0.248 58.464 58.200 0.027 0.000 1.027 101 S CB 2.718 65.910 63.200 -0.015 0.000 1.064 101 S HN 1.832 nan 8.310 nan 0.000 0.525 102 G N 0.422 109.217 108.800 -0.007 0.000 2.690 102 G HA2 0.517 4.474 3.960 -0.005 0.000 0.293 102 G HA3 0.517 4.474 3.960 -0.005 0.000 0.293 102 G C -1.600 173.027 174.900 -0.456 0.000 1.399 102 G CA -0.881 44.170 45.100 -0.081 0.000 0.890 102 G HN 0.743 nan 8.290 nan 0.000 0.485 103 Q N 0.032 119.136 119.800 -1.160 0.000 2.354 103 Q HA 0.447 4.784 4.340 -0.005 0.000 0.244 103 Q C 1.549 177.278 176.000 -0.451 0.000 0.969 103 Q CA 0.046 55.309 55.803 -0.901 0.000 0.885 103 Q CB 1.826 29.786 28.738 -1.296 0.000 1.241 103 Q HN 0.689 nan 8.270 nan 0.000 0.461 104 A N 1.542 124.205 122.820 -0.261 0.000 1.927 104 A HA -0.270 4.047 4.320 -0.005 0.000 0.220 104 A C 2.104 179.652 177.584 -0.059 0.000 1.185 104 A CA 2.399 54.368 52.037 -0.112 0.000 0.639 104 A CB -0.870 18.080 19.000 -0.084 0.000 0.820 104 A HN 0.851 nan 8.150 nan 0.000 0.451 105 S N -1.430 114.221 115.700 -0.082 0.000 2.383 105 S HA -0.181 4.286 4.470 -0.005 0.000 0.227 105 S C 1.727 176.445 174.600 0.197 0.000 1.026 105 S CA 1.171 59.398 58.200 0.045 0.000 0.981 105 S CB -0.726 62.519 63.200 0.074 0.000 0.818 105 S HN 0.694 nan 8.310 nan 0.000 0.472 106 W N 1.901 123.214 121.300 0.022 0.000 2.358 106 W HA 0.158 4.811 4.660 -0.012 0.000 0.303 106 W C 2.181 178.706 176.519 0.009 0.000 1.208 106 W CA -0.551 56.824 57.345 0.049 0.000 1.274 106 W CB -1.385 28.123 29.460 0.080 0.000 1.138 106 W HN 0.328 nan 8.180 nan 0.000 0.515 107 I N -0.052 120.648 120.570 0.216 0.000 2.179 107 I HA -0.302 3.864 4.170 -0.005 0.000 0.242 107 I C 2.324 178.469 176.117 0.047 0.000 1.088 107 I CA 1.348 62.722 61.300 0.123 0.000 1.357 107 I CB -0.766 37.292 38.000 0.096 0.000 1.051 107 I HN -0.194 nan 8.210 nan 0.000 0.409 108 I N 1.070 121.658 120.570 0.030 0.000 2.145 108 I HA -0.367 3.799 4.170 -0.005 0.000 0.244 108 I C 2.258 178.322 176.117 -0.088 0.000 1.075 108 I CA 1.494 62.786 61.300 -0.013 0.000 1.332 108 I CB -0.643 37.353 38.000 -0.007 0.000 1.033 108 I HN 0.329 nan 8.210 nan 0.000 0.410 109 N N 1.102 119.715 118.700 -0.146 0.000 2.104 109 N HA -0.148 4.589 4.740 -0.005 0.000 0.190 109 N C 1.896 176.925 175.510 -0.803 0.000 1.024 109 N CA 1.716 54.492 53.050 -0.456 0.000 0.853 109 N CB -0.874 37.334 38.487 -0.465 0.000 1.008 109 N HN 0.484 nan 8.380 nan 0.000 0.424 110 G N 1.069 109.549 108.800 -0.535 0.000 2.418 110 G HA2 -0.153 3.803 3.960 -0.005 0.000 0.217 110 G HA3 -0.153 3.803 3.960 -0.005 0.000 0.217 110 G C 1.682 176.581 174.900 -0.001 0.000 1.158 110 G CA 0.390 45.346 45.100 -0.239 0.000 0.771 110 G HN 0.276 nan 8.290 nan 0.000 0.545 111 I N 0.457 121.022 120.570 -0.008 0.000 2.226 111 I HA -0.128 4.039 4.170 -0.005 0.000 0.245 111 I C 2.765 178.896 176.117 0.024 0.000 1.100 111 I CA 1.138 62.460 61.300 0.038 0.000 1.374 111 I CB -0.203 37.810 38.000 0.023 0.000 1.057 111 I HN 0.241 nan 8.210 nan 0.000 0.413 112 E N -0.216 119.968 120.200 -0.027 0.000 2.072 112 E HA -0.273 4.074 4.350 -0.005 0.000 0.191 112 E C 1.922 178.528 176.600 0.010 0.000 0.985 112 E CA 1.416 57.799 56.400 -0.029 0.000 0.801 112 E CB -0.231 29.436 29.700 -0.054 0.000 0.750 112 E HN 0.551 nan 8.360 nan 0.000 0.452 113 W N 1.638 122.836 121.300 -0.171 0.000 2.338 113 W HA -0.239 4.413 4.660 -0.013 0.000 0.304 113 W C 2.409 178.912 176.519 -0.027 0.000 1.212 113 W CA 2.250 59.561 57.345 -0.056 0.000 1.264 113 W CB -0.193 29.284 29.460 0.027 0.000 1.142 113 W HN 0.029 nan 8.180 nan 0.000 0.512 114 A N 0.186 123.164 122.820 0.263 0.000 1.902 114 A HA -0.185 4.132 4.320 -0.005 0.000 0.217 114 A C 1.964 179.486 177.584 -0.103 0.000 1.181 114 A CA 1.942 54.035 52.037 0.093 0.000 0.623 114 A CB -0.969 18.134 19.000 0.171 0.000 0.818 114 A HN 0.397 nan 8.150 nan 0.000 0.443 115 I N -0.248 120.280 120.570 -0.070 0.000 2.113 115 I HA -0.290 3.877 4.170 -0.005 0.000 0.238 115 I C 2.994 179.017 176.117 -0.156 0.000 1.070 115 I CA 1.183 62.428 61.300 -0.090 0.000 1.332 115 I CB -0.467 37.499 38.000 -0.056 0.000 1.044 115 I HN 0.347 nan 8.210 nan 0.000 0.402 116 A N 0.474 123.180 122.820 -0.190 0.000 1.986 116 A HA -0.196 4.121 4.320 -0.005 0.000 0.220 116 A C 1.803 179.190 177.584 -0.328 0.000 1.171 116 A CA 1.796 53.697 52.037 -0.225 0.000 0.640 116 A CB -0.591 18.281 19.000 -0.214 0.000 0.811 116 A HN 0.513 nan 8.150 nan 0.000 0.451 117 N N -0.351 118.047 118.700 -0.503 0.000 2.251 117 N HA 0.042 4.779 4.740 -0.005 0.000 0.217 117 N C -0.657 174.600 175.510 -0.422 0.000 1.124 117 N CA 0.307 52.999 53.050 -0.597 0.000 0.843 117 N CB -0.022 37.768 38.487 -1.161 0.000 1.024 117 N HN 0.560 nan 8.380 nan 0.000 0.501 118 N N 0.366 118.897 118.700 -0.282 0.000 2.754 118 N HA -0.143 4.593 4.740 -0.005 0.000 0.248 118 N C -0.541 174.863 175.510 -0.176 0.000 1.093 118 N CA 0.385 53.326 53.050 -0.182 0.000 0.699 118 N CB -0.632 37.768 38.487 -0.145 0.000 1.016 118 N HN 0.188 nan 8.380 nan 0.000 0.552 119 M N 0.444 119.927 119.600 -0.194 0.000 2.252 119 M HA 0.017 4.493 4.480 -0.005 0.000 0.333 119 M C 1.351 177.627 176.300 -0.040 0.000 1.111 119 M CA 0.757 55.982 55.300 -0.124 0.000 1.140 119 M CB 0.251 32.815 32.600 -0.061 0.000 1.538 119 M HN 0.124 nan 8.290 nan 0.000 0.448 120 D N 0.995 121.397 120.400 0.003 0.000 2.240 120 D HA 0.093 4.730 4.640 -0.005 0.000 0.206 120 D C 0.042 176.371 176.300 0.048 0.000 0.963 120 D CA 1.001 55.018 54.000 0.028 0.000 0.863 120 D CB 0.666 41.491 40.800 0.041 0.000 0.973 120 D HN 0.296 nan 8.370 nan 0.000 0.501 121 V N 1.464 121.416 119.914 0.063 0.000 2.760 121 V HA 0.376 4.492 4.120 -0.005 0.000 0.309 121 V C -0.431 175.717 176.094 0.091 0.000 1.077 121 V CA -0.740 61.606 62.300 0.076 0.000 0.910 121 V CB 2.895 34.768 31.823 0.083 0.000 1.008 121 V HN -0.106 nan 8.190 nan 0.000 0.424 122 I N 3.381 124.005 120.570 0.089 0.000 2.378 122 I HA 0.448 4.615 4.170 -0.005 0.000 0.291 122 I C -0.407 175.770 176.117 0.099 0.000 0.992 122 I CA -0.379 60.982 61.300 0.102 0.000 1.154 122 I CB 1.876 39.934 38.000 0.097 0.000 1.315 122 I HN 0.684 nan 8.210 nan 0.000 0.448 123 N N 6.910 125.673 118.700 0.106 0.000 2.392 123 N HA 0.535 5.272 4.740 -0.005 0.000 0.283 123 N C -1.223 174.354 175.510 0.111 0.000 1.003 123 N CA -0.453 52.657 53.050 0.100 0.000 0.892 123 N CB 1.167 39.708 38.487 0.090 0.000 1.193 123 N HN 0.492 nan 8.380 nan 0.000 0.487 124 M N 2.427 122.094 119.600 0.112 0.000 2.016 124 M HA 0.224 4.700 4.480 -0.005 0.000 0.315 124 M C -0.404 175.969 176.300 0.122 0.000 0.930 124 M CA -0.376 54.998 55.300 0.122 0.000 0.899 124 M CB 1.331 33.998 32.600 0.112 0.000 1.401 124 M HN 0.426 nan 8.290 nan 0.000 0.386 125 S N 4.182 119.982 115.700 0.168 0.000 3.149 125 S HA 0.401 4.867 4.470 -0.005 0.000 0.228 125 S C -0.475 174.175 174.600 0.083 0.000 1.393 125 S CA -0.456 57.840 58.200 0.160 0.000 1.224 125 S CB -0.854 62.496 63.200 0.251 0.000 1.112 125 S HN 0.553 nan 8.310 nan 0.000 0.502 126 L N -2.403 118.852 121.223 0.052 0.000 2.479 126 L HA 1.092 5.428 4.340 -0.005 0.000 0.255 126 L C -0.367 176.509 176.870 0.009 0.000 1.026 126 L CA -0.800 54.041 54.840 0.002 0.000 0.842 126 L CB 1.212 43.290 42.059 0.032 0.000 1.444 126 L HN 0.063 nan 8.230 nan 0.000 0.409 127 G N -0.691 108.104 108.800 -0.009 0.000 2.646 127 G HA2 0.636 4.593 3.960 -0.005 0.000 0.291 127 G HA3 0.636 4.593 3.960 -0.005 0.000 0.291 127 G C -2.020 172.883 174.900 0.004 0.000 1.445 127 G CA -0.167 44.934 45.100 0.002 0.000 0.814 127 G HN 0.872 nan 8.290 nan 0.000 0.495 128 S N -0.133 115.588 115.700 0.035 0.000 2.541 128 S HA 0.746 5.213 4.470 -0.005 0.000 0.271 128 S C -1.975 172.684 174.600 0.099 0.000 1.133 128 S CA -1.121 57.102 58.200 0.039 0.000 0.876 128 S CB 2.452 65.667 63.200 0.026 0.000 1.105 128 S HN 0.324 nan 8.310 nan 0.000 0.470 129 P HA 0.068 nan 4.420 nan 0.000 0.223 129 P C -0.011 177.417 177.300 0.214 0.000 1.151 129 P CA 0.498 63.659 63.100 0.102 0.000 0.787 129 P CB 0.010 31.737 31.700 0.044 0.000 0.788 130 S N -0.703 115.063 115.700 0.109 0.000 2.568 130 S HA 0.643 5.110 4.470 -0.005 0.000 0.302 130 S C 0.455 174.796 174.600 -0.431 0.000 1.082 130 S CA -0.634 57.514 58.200 -0.087 0.000 1.009 130 S CB 2.010 65.158 63.200 -0.087 0.000 1.069 130 S HN 0.115 nan 8.310 nan 0.000 0.500 131 G N 0.512 108.713 108.800 -0.998 0.000 2.531 131 G HA2 0.596 4.553 3.960 -0.005 0.000 0.313 131 G HA3 0.596 4.553 3.960 -0.005 0.000 0.313 131 G C -0.794 173.921 174.900 -0.309 0.000 1.238 131 G CA -0.582 43.947 45.100 -0.952 0.000 0.994 131 G HN 0.694 nan 8.290 nan 0.000 0.493 132 S N -1.389 114.258 115.700 -0.088 0.000 2.557 132 S HA 0.541 5.008 4.470 -0.005 0.000 0.291 132 S C 1.116 175.699 174.600 -0.028 0.000 1.116 132 S CA 0.338 58.509 58.200 -0.049 0.000 0.992 132 S CB 1.581 64.761 63.200 -0.032 0.000 1.028 132 S HN 1.261 nan 8.310 nan 0.000 0.484 133 A N 4.333 127.121 122.820 -0.052 0.000 1.940 133 A HA 0.145 4.462 4.320 -0.005 0.000 0.219 133 A C 2.260 179.790 177.584 -0.090 0.000 1.176 133 A CA 1.987 53.981 52.037 -0.071 0.000 0.631 133 A CB -1.306 17.662 19.000 -0.053 0.000 0.814 133 A HN 1.381 nan 8.150 nan 0.000 0.446 134 A N -0.815 121.967 122.820 -0.064 0.000 1.930 134 A HA 0.058 4.375 4.320 -0.005 0.000 0.217 134 A C 2.097 179.642 177.584 -0.065 0.000 1.175 134 A CA 1.580 53.583 52.037 -0.058 0.000 0.627 134 A CB -0.494 18.484 19.000 -0.037 0.000 0.815 134 A HN 0.620 nan 8.150 nan 0.000 0.443 135 L N -0.035 121.159 121.223 -0.048 0.000 2.056 135 L HA -0.058 4.279 4.340 -0.005 0.000 0.207 135 L C 2.244 179.033 176.870 -0.135 0.000 1.078 135 L CA 2.437 57.265 54.840 -0.019 0.000 0.749 135 L CB -0.529 41.582 42.059 0.087 0.000 0.901 135 L HN 0.435 nan 8.230 nan 0.000 0.433 136 K N -0.589 119.598 120.400 -0.355 0.000 2.063 136 K HA -0.210 4.106 4.320 -0.005 0.000 0.208 136 K C 1.998 178.377 176.600 -0.369 0.000 1.048 136 K CA 1.476 57.299 56.287 -0.772 0.000 0.928 136 K CB -0.262 31.694 32.500 -0.907 0.000 0.713 136 K HN 0.449 nan 8.250 nan 0.000 0.442 137 A N 1.021 123.711 122.820 -0.217 0.000 1.908 137 A HA -0.158 4.159 4.320 -0.005 0.000 0.218 137 A C 2.331 179.855 177.584 -0.100 0.000 1.181 137 A CA 2.046 54.004 52.037 -0.132 0.000 0.627 137 A CB -0.891 18.055 19.000 -0.091 0.000 0.818 137 A HN 0.511 nan 8.150 nan 0.000 0.445 138 A N -0.070 122.699 122.820 -0.085 0.000 1.865 138 A HA -0.050 4.266 4.320 -0.005 0.000 0.217 138 A C 2.386 179.948 177.584 -0.038 0.000 1.191 138 A CA 2.655 54.663 52.037 -0.049 0.000 0.623 138 A CB -1.379 17.603 19.000 -0.029 0.000 0.826 138 A HN 1.187 nan 8.150 nan 0.000 0.444 139 V N -1.638 118.249 119.914 -0.044 0.000 2.358 139 V HA -0.195 3.922 4.120 -0.005 0.000 0.246 139 V C 1.794 177.873 176.094 -0.025 0.000 1.047 139 V CA 2.394 64.689 62.300 -0.008 0.000 1.035 139 V CB -1.113 30.738 31.823 0.047 0.000 0.658 139 V HN 0.386 nan 8.190 nan 0.000 0.452 140 D N 0.723 121.080 120.400 -0.072 0.000 2.123 140 D HA -0.128 4.508 4.640 -0.005 0.000 0.196 140 D C 2.234 178.513 176.300 -0.035 0.000 0.992 140 D CA 1.714 55.681 54.000 -0.055 0.000 0.833 140 D CB -0.290 40.459 40.800 -0.085 0.000 0.954 140 D HN 0.510 nan 8.370 nan 0.000 0.455 141 K N 0.407 120.783 120.400 -0.040 0.000 2.057 141 K HA -0.029 4.288 4.320 -0.005 0.000 0.207 141 K C 2.121 178.709 176.600 -0.019 0.000 1.049 141 K CA 1.032 57.301 56.287 -0.030 0.000 0.931 141 K CB -0.089 32.391 32.500 -0.033 0.000 0.714 141 K HN 0.041 nan 8.250 nan 0.000 0.440 142 A N 1.054 123.866 122.820 -0.012 0.000 1.902 142 A HA -0.124 4.193 4.320 -0.005 0.000 0.217 142 A C 2.355 179.942 177.584 0.004 0.000 1.181 142 A CA 1.426 53.462 52.037 -0.002 0.000 0.623 142 A CB -0.588 18.420 19.000 0.013 0.000 0.818 142 A HN 0.074 nan 8.150 nan 0.000 0.443 143 V N -0.257 119.661 119.914 0.007 0.000 2.358 143 V HA -0.194 3.922 4.120 -0.005 0.000 0.246 143 V C 3.021 179.117 176.094 0.004 0.000 1.047 143 V CA 1.738 64.045 62.300 0.012 0.000 1.035 143 V CB -1.142 30.691 31.823 0.017 0.000 0.658 143 V HN 0.603 nan 8.190 nan 0.000 0.452 144 A N -0.450 122.368 122.820 -0.004 0.000 2.019 144 A HA -0.180 4.137 4.320 -0.005 0.000 0.219 144 A C 2.320 179.900 177.584 -0.007 0.000 1.164 144 A CA 2.103 54.136 52.037 -0.008 0.000 0.644 144 A CB -0.474 18.518 19.000 -0.014 0.000 0.805 144 A HN 0.516 nan 8.150 nan 0.000 0.449 145 S N -1.877 113.818 115.700 -0.009 0.000 2.593 145 S HA 0.362 4.829 4.470 -0.005 0.000 0.217 145 S C 1.338 175.935 174.600 -0.005 0.000 0.966 145 S CA 0.815 59.008 58.200 -0.012 0.000 0.914 145 S CB 0.186 63.373 63.200 -0.020 0.000 0.776 145 S HN 1.571 nan 8.310 nan 0.000 0.523 146 G N 0.747 109.550 108.800 0.004 0.000 2.179 146 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.220 146 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.220 146 G C 0.040 174.954 174.900 0.022 0.000 0.990 146 G CA -0.202 44.907 45.100 0.014 0.000 0.646 146 G HN 0.370 nan 8.290 nan 0.000 0.517 147 V N 1.416 121.341 119.914 0.019 0.000 2.583 147 V HA 0.467 4.583 4.120 -0.005 0.000 0.287 147 V C 1.181 177.300 176.094 0.042 0.000 1.051 147 V CA -0.627 61.690 62.300 0.028 0.000 1.010 147 V CB 1.780 33.616 31.823 0.022 0.000 0.988 147 V HN 0.238 nan 8.190 nan 0.000 0.478 148 V N 5.868 125.814 119.914 0.053 0.000 2.439 148 V HA 0.174 4.291 4.120 -0.005 0.000 0.271 148 V C 0.124 176.257 176.094 0.065 0.000 1.040 148 V CA -0.056 62.281 62.300 0.062 0.000 1.002 148 V CB 1.156 33.023 31.823 0.073 0.000 1.000 148 V HN 0.617 nan 8.190 nan 0.000 0.477 149 V N 6.430 126.382 119.914 0.064 0.000 2.384 149 V HA 0.491 4.608 4.120 -0.005 0.000 0.287 149 V C -0.166 175.972 176.094 0.075 0.000 1.020 149 V CA -0.485 61.858 62.300 0.071 0.000 0.850 149 V CB 1.830 33.695 31.823 0.071 0.000 0.987 149 V HN 0.600 nan 8.190 nan 0.000 0.436 150 V N 3.730 123.692 119.914 0.079 0.000 2.540 150 V HA 0.930 5.047 4.120 -0.005 0.000 0.302 150 V C 0.122 176.264 176.094 0.080 0.000 1.035 150 V CA -0.461 61.885 62.300 0.077 0.000 0.873 150 V CB 1.718 33.589 31.823 0.080 0.000 0.992 150 V HN 1.006 nan 8.190 nan 0.000 0.428 151 A N 3.125 125.987 122.820 0.070 0.000 2.475 151 A HA 0.935 5.252 4.320 -0.005 0.000 0.301 151 A C -0.018 177.598 177.584 0.053 0.000 1.059 151 A CA -0.333 51.743 52.037 0.066 0.000 0.710 151 A CB 1.585 20.620 19.000 0.059 0.000 1.288 151 A HN 1.538 nan 8.150 nan 0.000 0.408 152 A N 0.654 123.509 122.820 0.060 0.000 2.540 152 A HA 0.467 4.783 4.320 -0.005 0.000 0.239 152 A C 1.352 178.945 177.584 0.015 0.000 1.061 152 A CA 0.475 52.543 52.037 0.052 0.000 0.758 152 A CB -0.119 18.916 19.000 0.058 0.000 0.991 152 A HN 2.139 nan 8.150 nan 0.000 0.502 153 A N 2.223 125.045 122.820 0.004 0.000 2.119 153 A HA 0.468 4.785 4.320 -0.005 0.000 0.217 153 A C 1.399 178.950 177.584 -0.054 0.000 1.153 153 A CA 1.447 53.457 52.037 -0.045 0.000 0.692 153 A CB -0.761 18.202 19.000 -0.062 0.000 0.799 153 A HN 2.806 nan 8.150 nan 0.000 0.458 154 G N -1.571 107.224 108.800 -0.009 0.000 2.428 154 G HA2 0.063 4.020 3.960 -0.005 0.000 0.681 154 G HA3 0.063 4.020 3.960 -0.005 0.000 0.681 154 G C -0.780 174.154 174.900 0.057 0.000 1.340 154 G CA -0.318 44.778 45.100 -0.007 0.000 0.915 154 G HN 0.114 nan 8.290 nan 0.000 0.645 155 N N -0.006 118.728 118.700 0.056 0.000 2.389 155 N HA 0.274 5.010 4.740 -0.005 0.000 0.260 155 N C 1.210 176.790 175.510 0.115 0.000 1.191 155 N CA 0.308 53.442 53.050 0.140 0.000 0.885 155 N CB 1.132 39.616 38.487 -0.006 0.000 1.162 155 N HN 0.357 nan 8.380 nan 0.000 0.512 156 S N -0.515 115.223 115.700 0.064 0.000 2.577 156 S HA 0.295 4.762 4.470 -0.005 0.000 0.219 156 S C 1.323 175.952 174.600 0.048 0.000 0.962 156 S CA 0.154 58.377 58.200 0.039 0.000 0.921 156 S CB 0.231 63.434 63.200 0.005 0.000 0.789 156 S HN 0.639 nan 8.310 nan 0.000 0.497 157 G N 2.113 110.953 108.800 0.067 0.000 2.574 157 G HA2 -0.302 3.654 3.960 -0.005 0.000 0.286 157 G HA3 -0.302 3.654 3.960 -0.005 0.000 0.286 157 G C 0.086 175.019 174.900 0.056 0.000 1.212 157 G CA 0.209 45.345 45.100 0.060 0.000 0.979 157 G HN 0.836 nan 8.290 nan 0.000 0.557 158 T N -3.206 111.399 114.554 0.084 0.000 2.925 158 T HA 0.686 5.033 4.350 -0.005 0.000 0.285 158 T C 0.046 174.806 174.700 0.100 0.000 1.021 158 T CA 0.564 62.743 62.100 0.132 0.000 1.042 158 T CB 2.069 71.052 68.868 0.192 0.000 1.037 158 T HN 1.719 nan 8.240 nan 0.000 0.481 159 S N 1.402 117.172 115.700 0.116 0.000 2.317 159 S HA 0.562 5.028 4.470 -0.005 0.000 0.144 159 S C 0.986 175.644 174.600 0.096 0.000 1.660 159 S CA 0.214 58.464 58.200 0.085 0.000 1.273 159 S CB -0.948 62.289 63.200 0.062 0.000 1.330 159 S HN 1.677 nan 8.310 nan 0.000 0.395 160 G N 2.861 111.718 108.800 0.095 0.000 2.629 160 G HA2 -0.299 3.657 3.960 -0.005 0.000 0.313 160 G HA3 -0.299 3.657 3.960 -0.005 0.000 0.313 160 G C 0.815 175.749 174.900 0.056 0.000 1.217 160 G CA 0.626 45.765 45.100 0.066 0.000 0.994 160 G HN 0.951 nan 8.290 nan 0.000 0.549 161 S N 0.928 116.623 115.700 -0.008 0.000 2.597 161 S HA 0.502 4.969 4.470 -0.005 0.000 0.224 161 S C 0.721 175.368 174.600 0.079 0.000 0.955 161 S CA 0.678 58.803 58.200 -0.124 0.000 0.933 161 S CB 0.250 63.353 63.200 -0.162 0.000 0.788 161 S HN 0.670 nan 8.310 nan 0.000 0.488 162 S N 1.596 117.395 115.700 0.165 0.000 2.616 162 S HA 0.373 4.840 4.470 -0.005 0.000 0.277 162 S C 0.204 174.920 174.600 0.194 0.000 1.234 162 S CA -0.497 57.795 58.200 0.154 0.000 1.028 162 S CB 1.502 64.748 63.200 0.076 0.000 0.988 162 S HN 0.328 nan 8.310 nan 0.000 0.522 163 S N 1.072 116.819 115.700 0.078 0.000 2.562 163 S HA 0.220 4.687 4.470 -0.005 0.000 0.281 163 S C 0.983 175.532 174.600 -0.086 0.000 1.333 163 S CA -0.078 58.072 58.200 -0.083 0.000 1.052 163 S CB 0.184 63.313 63.200 -0.118 0.000 0.884 163 S HN 0.863 nan 8.310 nan 0.000 0.506 164 T N 1.200 115.669 114.554 -0.142 0.000 3.145 164 T HA 0.265 4.612 4.350 -0.005 0.000 0.281 164 T C 0.066 174.680 174.700 -0.143 0.000 1.003 164 T CA -0.337 61.701 62.100 -0.102 0.000 0.901 164 T CB -0.240 68.594 68.868 -0.056 0.000 1.112 164 T HN 0.336 nan 8.240 nan 0.000 0.535 165 V N 4.186 123.975 119.914 -0.209 0.000 2.599 165 V HA 0.324 4.440 4.120 -0.005 0.000 0.300 165 V C 1.056 176.975 176.094 -0.292 0.000 1.034 165 V CA -0.195 61.963 62.300 -0.237 0.000 1.115 165 V CB 0.394 32.055 31.823 -0.272 0.000 0.934 165 V HN 0.784 nan 8.190 nan 0.000 0.485 166 S N 4.969 120.530 115.700 -0.231 0.000 2.632 166 S HA 0.562 5.029 4.470 -0.005 0.000 0.267 166 S C -0.745 173.644 174.600 -0.353 0.000 1.276 166 S CA -0.625 57.447 58.200 -0.215 0.000 0.998 166 S CB 0.539 63.688 63.200 -0.085 0.000 0.953 166 S HN 0.416 nan 8.310 nan 0.000 0.547 167 Y N 1.361 121.548 120.300 -0.188 0.000 2.320 167 Y HA 0.369 4.923 4.550 0.006 0.000 0.324 167 Y C -1.244 174.580 175.900 -0.128 0.000 1.190 167 Y CA -2.039 55.892 58.100 -0.283 0.000 1.215 167 Y CB 0.966 39.216 38.460 -0.349 0.000 1.221 167 Y HN 0.520 nan 8.280 nan 0.000 0.486 168 P HA -0.005 nan 4.420 nan 0.000 0.249 168 P C 0.750 178.046 177.300 -0.007 0.000 1.229 168 P CA 0.921 64.090 63.100 0.116 0.000 0.788 168 P CB 0.170 32.038 31.700 0.281 0.000 1.072 169 A N 1.232 124.003 122.820 -0.082 0.000 1.972 169 A HA -0.172 4.144 4.320 -0.005 0.000 0.219 169 A C 2.315 179.790 177.584 -0.181 0.000 1.169 169 A CA 1.431 53.414 52.037 -0.089 0.000 0.635 169 A CB -1.130 17.814 19.000 -0.093 0.000 0.810 169 A HN 0.123 nan 8.150 nan 0.000 0.446 170 K N -1.488 118.663 120.400 -0.415 0.000 2.362 170 K HA -0.087 4.230 4.320 -0.005 0.000 0.200 170 K C -0.611 175.826 176.600 -0.271 0.000 1.046 170 K CA 0.165 56.147 56.287 -0.508 0.000 0.952 170 K CB -0.169 31.700 32.500 -1.052 0.000 0.753 170 K HN 0.490 nan 8.250 nan 0.000 0.466 171 Y N 0.990 121.285 120.300 -0.009 0.000 2.425 171 Y HA 0.074 4.619 4.550 -0.008 0.000 0.331 171 Y C -1.553 174.359 175.900 0.019 0.000 1.157 171 Y CA -2.623 55.514 58.100 0.062 0.000 1.372 171 Y CB 0.444 38.965 38.460 0.102 0.000 1.253 171 Y HN 0.041 nan 8.280 nan 0.000 0.536 172 P HA -0.215 nan 4.420 nan 0.000 0.217 172 P C 1.365 178.716 177.300 0.084 0.000 1.148 172 P CA 2.274 65.433 63.100 0.097 0.000 0.828 172 P CB 0.133 31.879 31.700 0.076 0.000 0.783 173 S N -2.097 113.663 115.700 0.100 0.000 2.481 173 S HA 0.004 4.471 4.470 -0.005 0.000 0.231 173 S C 0.837 175.482 174.600 0.076 0.000 0.996 173 S CA 0.206 58.446 58.200 0.067 0.000 0.942 173 S CB -0.995 62.231 63.200 0.044 0.000 0.768 173 S HN -0.105 nan 8.310 nan 0.000 0.520 174 V N 2.547 122.524 119.914 0.105 0.000 2.439 174 V HA 0.383 4.499 4.120 -0.005 0.000 0.282 174 V C 0.139 176.269 176.094 0.061 0.000 1.039 174 V CA -0.915 61.442 62.300 0.095 0.000 0.913 174 V CB 1.194 33.097 31.823 0.134 0.000 0.983 174 V HN 0.389 nan 8.190 nan 0.000 0.460 175 I N 4.133 124.736 120.570 0.055 0.000 2.517 175 I HA 0.337 4.504 4.170 -0.005 0.000 0.285 175 I C 0.758 176.894 176.117 0.031 0.000 1.106 175 I CA 0.353 61.678 61.300 0.041 0.000 1.402 175 I CB 0.869 38.899 38.000 0.050 0.000 1.399 175 I HN 0.715 nan 8.210 nan 0.000 0.535 176 A N 7.322 130.147 122.820 0.007 0.000 2.252 176 A HA 0.620 4.937 4.320 -0.005 0.000 0.309 176 A C -0.455 177.126 177.584 -0.006 0.000 1.285 176 A CA -0.436 51.592 52.037 -0.015 0.000 0.900 176 A CB 0.562 19.526 19.000 -0.060 0.000 1.157 176 A HN 0.479 nan 8.150 nan 0.000 0.536 177 V N 3.394 123.315 119.914 0.011 0.000 2.357 177 V HA 0.583 4.699 4.120 -0.005 0.000 0.284 177 V C 1.021 177.128 176.094 0.022 0.000 1.018 177 V CA -0.137 62.179 62.300 0.028 0.000 0.841 177 V CB 1.144 33.004 31.823 0.061 0.000 0.991 177 V HN 1.056 nan 8.190 nan 0.000 0.437 178 G N 3.159 111.959 108.800 0.000 0.000 2.547 178 G HA2 0.662 4.619 3.960 -0.005 0.000 0.291 178 G HA3 0.662 4.619 3.960 -0.005 0.000 0.291 178 G C -0.367 174.536 174.900 0.005 0.000 1.211 178 G CA -0.155 44.934 45.100 -0.020 0.000 0.950 178 G HN 1.077 nan 8.290 nan 0.000 0.504 179 A N -0.523 122.281 122.820 -0.027 0.000 2.318 179 A HA 0.690 5.007 4.320 -0.005 0.000 0.317 179 A C -0.008 177.527 177.584 -0.082 0.000 1.159 179 A CA -0.463 51.571 52.037 -0.005 0.000 0.799 179 A CB 1.246 20.301 19.000 0.091 0.000 1.194 179 A HN 1.741 nan 8.150 nan 0.000 0.479 180 V N 0.319 120.231 119.914 -0.003 0.000 2.994 180 V HA 0.817 4.934 4.120 -0.005 0.000 0.318 180 V C -0.185 175.956 176.094 0.078 0.000 1.085 180 V CA -0.743 61.572 62.300 0.026 0.000 0.998 180 V CB 1.559 33.442 31.823 0.101 0.000 1.063 180 V HN 0.923 nan 8.190 nan 0.000 0.447 181 D N 0.809 121.251 120.400 0.069 0.000 2.511 181 D HA 0.274 4.910 4.640 -0.005 0.000 0.276 181 D C 1.335 177.675 176.300 0.066 0.000 1.220 181 D CA 0.105 54.164 54.000 0.098 0.000 1.077 181 D CB 0.567 41.381 40.800 0.023 0.000 1.126 181 D HN 0.754 nan 8.370 nan 0.000 0.583 182 S N -1.492 114.108 115.700 -0.166 0.000 2.507 182 S HA -0.088 4.378 4.470 -0.005 0.000 0.235 182 S C 1.104 175.625 174.600 -0.131 0.000 0.988 182 S CA 0.480 58.468 58.200 -0.352 0.000 0.944 182 S CB -0.618 62.049 63.200 -0.888 0.000 0.762 182 S HN 0.348 nan 8.310 nan 0.000 0.526 183 S N 1.976 117.632 115.700 -0.072 0.000 2.572 183 S HA 0.285 4.752 4.470 -0.005 0.000 0.228 183 S C 0.115 174.716 174.600 0.002 0.000 0.963 183 S CA -0.418 57.761 58.200 -0.035 0.000 0.939 183 S CB -0.255 62.923 63.200 -0.037 0.000 0.804 183 S HN 0.526 nan 8.310 nan 0.000 0.480 184 N N 1.736 120.456 118.700 0.033 0.000 2.741 184 N HA -0.167 4.569 4.740 -0.005 0.000 0.251 184 N C -0.369 175.214 175.510 0.123 0.000 1.112 184 N CA 0.736 53.828 53.050 0.069 0.000 0.750 184 N CB -1.144 37.361 38.487 0.030 0.000 1.119 184 N HN 0.611 nan 8.380 nan 0.000 0.561 185 Q N 0.268 120.129 119.800 0.102 0.000 2.243 185 Q HA 0.229 4.565 4.340 -0.005 0.000 0.252 185 Q C 0.617 176.682 176.000 0.107 0.000 0.909 185 Q CA -0.587 55.303 55.803 0.144 0.000 0.922 185 Q CB 1.420 30.190 28.738 0.054 0.000 1.215 185 Q HN 0.197 nan 8.270 nan 0.000 0.427 186 R N 1.676 122.230 120.500 0.090 0.000 2.538 186 R HA 0.136 4.473 4.340 -0.005 0.000 0.282 186 R C -0.742 175.411 176.300 -0.245 0.000 1.009 186 R CA -0.010 55.948 56.100 -0.237 0.000 1.063 186 R CB 0.371 30.307 30.300 -0.607 0.000 0.945 186 R HN 0.646 nan 8.270 nan 0.000 0.414 187 A N 6.316 128.910 122.820 -0.376 0.000 2.477 187 A HA 0.225 4.542 4.320 -0.005 0.000 0.246 187 A C -1.695 175.523 177.584 -0.609 0.000 1.078 187 A CA -1.390 50.290 52.037 -0.594 0.000 0.770 187 A CB 0.369 18.670 19.000 -1.166 0.000 1.011 187 A HN 0.745 nan 8.150 nan 0.000 0.494 188 P HA -0.148 nan 4.420 nan 0.000 0.219 188 P C 0.909 178.134 177.300 -0.126 0.000 1.146 188 P CA 1.398 64.388 63.100 -0.184 0.000 0.808 188 P CB -0.079 31.590 31.700 -0.051 0.000 0.779 189 F N -2.090 117.854 119.950 -0.009 0.000 2.615 189 F HA 0.217 4.740 4.527 -0.006 0.000 0.297 189 F C 0.986 176.772 175.800 -0.023 0.000 1.124 189 F CA -0.428 57.565 58.000 -0.012 0.000 1.451 189 F CB -1.444 37.551 39.000 -0.010 0.000 1.103 189 F HN -0.285 nan 8.300 nan 0.000 0.569 190 S N 1.328 116.853 115.700 -0.291 0.000 2.516 190 S HA 0.184 4.651 4.470 -0.005 0.000 0.282 190 S C 0.518 175.083 174.600 -0.058 0.000 1.286 190 S CA -0.474 57.650 58.200 -0.128 0.000 1.066 190 S CB -0.005 63.020 63.200 -0.292 0.000 0.884 190 S HN 0.374 nan 8.310 nan 0.000 0.491 191 S N 2.552 118.239 115.700 -0.021 0.000 2.576 191 S HA 0.403 4.869 4.470 -0.005 0.000 0.272 191 S C 0.025 174.519 174.600 -0.177 0.000 1.352 191 S CA -0.252 57.901 58.200 -0.079 0.000 1.021 191 S CB 0.782 63.931 63.200 -0.084 0.000 0.887 191 S HN 0.919 nan 8.310 nan 0.000 0.542 192 V N -1.534 118.218 119.914 -0.270 0.000 3.078 192 V HA 1.090 5.207 4.120 -0.005 0.000 0.311 192 V C -0.009 175.612 176.094 -0.789 0.000 1.138 192 V CA -0.067 61.909 62.300 -0.541 0.000 1.007 192 V CB 1.292 32.785 31.823 -0.549 0.000 1.045 192 V HN 1.287 nan 8.190 nan 0.000 0.432 193 G N 1.766 109.831 108.800 -1.224 0.000 2.361 193 G HA2 0.335 4.291 3.960 -0.005 0.000 0.305 193 G HA3 0.335 4.291 3.960 -0.005 0.000 0.305 193 G C -2.799 171.764 174.900 -0.562 0.000 1.367 193 G CA 0.078 44.561 45.100 -1.029 0.000 0.951 193 G HN 0.647 nan 8.290 nan 0.000 0.615 194 P HA 0.013 nan 4.420 nan 0.000 0.225 194 P C 0.976 178.210 177.300 -0.110 0.000 1.148 194 P CA 1.226 64.266 63.100 -0.100 0.000 0.779 194 P CB 0.251 31.947 31.700 -0.008 0.000 0.780 195 E N -0.640 119.469 120.200 -0.152 0.000 2.371 195 E HA 0.010 4.357 4.350 -0.005 0.000 0.194 195 E C 0.715 177.241 176.600 -0.123 0.000 1.012 195 E CA -0.147 56.178 56.400 -0.126 0.000 0.860 195 E CB -0.642 28.960 29.700 -0.162 0.000 0.811 195 E HN 0.123 nan 8.360 nan 0.000 0.502 196 L N 1.553 122.678 121.223 -0.163 0.000 2.559 196 L HA -0.047 4.290 4.340 -0.005 0.000 0.274 196 L C 0.420 177.249 176.870 -0.068 0.000 1.205 196 L CA 0.761 55.522 54.840 -0.131 0.000 0.907 196 L CB 0.536 42.483 42.059 -0.186 0.000 1.153 196 L HN -0.042 nan 8.230 nan 0.000 0.490 197 D N 3.334 123.712 120.400 -0.036 0.000 2.735 197 D HA 0.155 4.792 4.640 -0.005 0.000 0.267 197 D C 0.064 176.374 176.300 0.016 0.000 1.081 197 D CA 1.329 55.326 54.000 -0.005 0.000 0.980 197 D CB 0.349 41.153 40.800 0.006 0.000 1.129 197 D HN 0.405 nan 8.370 nan 0.000 0.459 198 V N -2.096 117.832 119.914 0.023 0.000 3.181 198 V HA 0.629 4.746 4.120 -0.005 0.000 0.308 198 V C -0.872 175.249 176.094 0.044 0.000 1.214 198 V CA -1.041 61.285 62.300 0.044 0.000 1.053 198 V CB 2.625 34.478 31.823 0.050 0.000 1.069 198 V HN -0.135 nan 8.190 nan 0.000 0.441 199 M N 1.555 121.193 119.600 0.064 0.000 2.598 199 M HA 0.944 5.421 4.480 -0.005 0.000 0.317 199 M C -0.170 176.158 176.300 0.048 0.000 1.179 199 M CA -0.406 54.930 55.300 0.059 0.000 0.936 199 M CB 1.664 34.325 32.600 0.102 0.000 1.713 199 M HN 1.281 nan 8.290 nan 0.000 0.460 200 A N 2.043 124.878 122.820 0.026 0.000 2.594 200 A HA 0.908 5.225 4.320 -0.005 0.000 0.291 200 A C -2.857 174.671 177.584 -0.095 0.000 1.105 200 A CA -1.514 50.501 52.037 -0.038 0.000 0.694 200 A CB 1.315 20.313 19.000 -0.004 0.000 1.291 200 A HN 0.503 nan 8.150 nan 0.000 0.410 201 P HA 0.293 nan 4.420 nan 0.000 0.263 201 P C 0.598 177.826 177.300 -0.119 0.000 1.195 201 P CA 0.899 63.871 63.100 -0.213 0.000 0.762 201 P CB 0.743 32.162 31.700 -0.468 0.000 0.799 202 G N 1.867 110.723 108.800 0.095 0.000 4.596 202 G HA2 0.252 4.209 3.960 -0.005 0.000 0.276 202 G HA3 0.252 4.209 3.960 -0.005 0.000 0.276 202 G C -0.697 174.391 174.900 0.315 0.000 1.013 202 G CA 0.035 45.261 45.100 0.211 0.000 0.778 202 G HN 0.382 nan 8.290 nan 0.000 0.389 203 V N 1.147 121.248 119.914 0.312 0.000 2.409 203 V HA 0.480 4.597 4.120 -0.005 0.000 0.291 203 V C 0.582 176.882 176.094 0.343 0.000 1.020 203 V CA -0.411 62.086 62.300 0.328 0.000 0.848 203 V CB 1.153 33.129 31.823 0.255 0.000 0.990 203 V HN 0.408 nan 8.190 nan 0.000 0.430 204 S N 4.397 120.254 115.700 0.261 0.000 3.628 204 S HA -0.129 4.337 4.470 -0.005 0.000 0.373 204 S C 0.048 174.832 174.600 0.305 0.000 0.968 204 S CA 0.130 58.479 58.200 0.249 0.000 1.215 204 S CB -1.123 62.211 63.200 0.223 0.000 0.912 204 S HN 0.524 nan 8.310 nan 0.000 0.495 205 I N 1.106 121.829 120.570 0.255 0.000 2.396 205 I HA 0.170 4.337 4.170 -0.005 0.000 0.289 205 I C 1.143 177.431 176.117 0.285 0.000 1.056 205 I CA -0.657 60.769 61.300 0.210 0.000 1.365 205 I CB 0.703 38.848 38.000 0.241 0.000 1.407 205 I HN 0.524 nan 8.210 nan 0.000 0.509 206 c N 6.167 124.881 118.600 0.191 0.000 2.435 206 c HA 0.636 5.203 4.570 -0.005 0.000 0.375 206 c C 0.739 174.869 174.090 0.067 0.000 1.281 206 c CA 0.302 56.752 56.329 0.201 0.000 1.963 206 c CB 0.141 42.754 42.510 0.173 0.000 2.490 206 c HN 0.956 nan 8.230 nan 0.000 0.557 207 S N 2.089 117.776 115.700 -0.023 0.000 2.703 207 S HA 0.639 5.106 4.470 -0.005 0.000 0.273 207 S C -0.536 173.848 174.600 -0.360 0.000 1.178 207 S CA -0.127 57.869 58.200 -0.340 0.000 0.838 207 S CB 1.319 63.895 63.200 -1.041 0.000 1.178 207 S HN 0.925 nan 8.310 nan 0.000 0.494 208 T N 1.464 115.623 114.554 -0.658 0.000 2.919 208 T HA 0.601 4.948 4.350 -0.005 0.000 0.302 208 T C -0.131 174.314 174.700 -0.426 0.000 1.031 208 T CA -0.250 61.262 62.100 -0.980 0.000 1.127 208 T CB -0.164 67.984 68.868 -1.199 0.000 0.952 208 T HN 0.465 nan 8.240 nan 0.000 0.540 209 L N 2.746 123.847 121.223 -0.203 0.000 2.327 209 L HA 0.550 4.886 4.340 -0.005 0.000 0.258 209 L C -2.491 174.450 176.870 0.117 0.000 1.024 209 L CA -3.184 51.669 54.840 0.021 0.000 0.825 209 L CB 2.437 44.546 42.059 0.084 0.000 1.386 209 L HN 0.392 nan 8.230 nan 0.000 0.417 210 P HA 0.105 nan 4.420 nan 0.000 0.268 210 P C 0.416 177.739 177.300 0.038 0.000 1.208 210 P CA 0.535 63.679 63.100 0.074 0.000 0.777 210 P CB 0.527 32.252 31.700 0.041 0.000 0.875 211 G N 1.331 110.124 108.800 -0.013 0.000 2.149 211 G HA2 -0.063 3.894 3.960 -0.005 0.000 0.235 211 G HA3 -0.063 3.894 3.960 -0.005 0.000 0.235 211 G C 0.757 175.580 174.900 -0.129 0.000 1.018 211 G CA 0.392 45.460 45.100 -0.053 0.000 0.728 211 G HN 1.014 nan 8.290 nan 0.000 0.508 212 G N -1.087 107.515 108.800 -0.329 0.000 2.283 212 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.280 212 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.280 212 G C 0.376 175.150 174.900 -0.210 0.000 1.029 212 G CA 1.467 46.179 45.100 -0.647 0.000 0.840 212 G HN 0.996 nan 8.290 nan 0.000 0.505 213 K N -1.463 118.956 120.400 0.032 0.000 2.132 213 K HA 0.731 5.048 4.320 -0.005 0.000 0.241 213 K C -0.611 176.096 176.600 0.179 0.000 1.000 213 K CA -0.764 55.607 56.287 0.141 0.000 0.911 213 K CB 1.162 33.724 32.500 0.103 0.000 1.093 213 K HN 0.148 nan 8.250 nan 0.000 0.460 214 Y N -1.098 119.289 120.300 0.145 0.000 2.512 214 Y HA 0.594 5.141 4.550 -0.005 0.000 0.348 214 Y C 0.212 176.176 175.900 0.107 0.000 0.990 214 Y CA -0.306 57.861 58.100 0.112 0.000 1.033 214 Y CB 2.851 41.361 38.460 0.083 0.000 1.259 214 Y HN 0.764 nan 8.280 nan 0.000 0.461 215 G N 0.332 109.312 108.800 0.299 0.000 2.368 215 G HA2 0.551 4.508 3.960 -0.005 0.000 0.293 215 G HA3 0.551 4.508 3.960 -0.005 0.000 0.293 215 G C -2.092 172.984 174.900 0.293 0.000 1.467 215 G CA -0.402 44.841 45.100 0.238 0.000 0.804 215 G HN 0.739 nan 8.290 nan 0.000 0.535 216 A N -0.177 122.769 122.820 0.210 0.000 2.310 216 A HA 0.896 5.213 4.320 -0.005 0.000 0.299 216 A C -0.303 177.321 177.584 0.066 0.000 1.147 216 A CA -0.321 51.840 52.037 0.207 0.000 0.818 216 A CB 0.664 19.763 19.000 0.165 0.000 1.096 216 A HN 0.849 nan 8.150 nan 0.000 0.495 217 L N 1.057 122.264 121.223 -0.025 0.000 2.376 217 L HA 0.578 4.914 4.340 -0.005 0.000 0.258 217 L C -0.144 176.704 176.870 -0.036 0.000 1.013 217 L CA -0.536 54.192 54.840 -0.187 0.000 0.822 217 L CB 2.639 44.343 42.059 -0.592 0.000 1.388 217 L HN 0.706 nan 8.230 nan 0.000 0.413 218 S N -0.203 115.464 115.700 -0.055 0.000 2.566 218 S HA 0.971 5.438 4.470 -0.005 0.000 0.298 218 S C -0.301 174.201 174.600 -0.164 0.000 1.083 218 S CA -0.392 57.809 58.200 0.001 0.000 0.978 218 S CB 2.174 65.401 63.200 0.045 0.000 1.073 218 S HN 1.003 nan 8.310 nan 0.000 0.491 219 G N 0.332 109.086 108.800 -0.078 0.000 2.333 219 G HA2 0.201 4.157 3.960 -0.005 0.000 0.330 219 G HA3 0.201 4.157 3.960 -0.005 0.000 0.330 219 G C 0.368 175.376 174.900 0.180 0.000 1.465 219 G CA -0.040 44.919 45.100 -0.236 0.000 0.996 219 G HN 0.792 nan 8.290 nan 0.000 0.655 220 T N -1.562 113.135 114.554 0.239 0.000 2.897 220 T HA 0.110 4.457 4.350 -0.005 0.000 0.271 220 T C 2.543 177.320 174.700 0.129 0.000 1.084 220 T CA 2.162 64.380 62.100 0.198 0.000 1.123 220 T CB -0.196 68.765 68.868 0.155 0.000 0.865 220 T HN 1.883 nan 8.240 nan 0.000 0.496 221 A N 1.357 124.228 122.820 0.085 0.000 1.978 221 A HA 0.042 4.359 4.320 -0.005 0.000 0.220 221 A C 2.221 179.902 177.584 0.162 0.000 1.170 221 A CA 1.731 53.835 52.037 0.111 0.000 0.636 221 A CB -0.711 18.337 19.000 0.080 0.000 0.810 221 A HN 0.498 nan 8.150 nan 0.000 0.448 222 M N -0.775 118.928 119.600 0.171 0.000 2.388 222 M HA 0.188 4.665 4.480 -0.005 0.000 0.265 222 M C 2.250 178.730 176.300 0.300 0.000 1.088 222 M CA 1.191 56.630 55.300 0.232 0.000 1.134 222 M CB -0.456 32.288 32.600 0.240 0.000 1.384 222 M HN 0.390 nan 8.290 nan 0.000 0.447 223 A N -1.183 121.787 122.820 0.249 0.000 1.874 223 A HA -0.090 4.227 4.320 -0.005 0.000 0.214 223 A C 2.323 180.051 177.584 0.240 0.000 1.189 223 A CA 1.759 53.941 52.037 0.242 0.000 0.615 223 A CB -1.098 17.986 19.000 0.140 0.000 0.830 223 A HN 0.407 nan 8.150 nan 0.000 0.443 224 S N 0.267 116.069 115.700 0.170 0.000 2.368 224 S HA -0.126 4.341 4.470 -0.005 0.000 0.226 224 S C -0.081 174.595 174.600 0.126 0.000 1.044 224 S CA 1.915 60.194 58.200 0.133 0.000 1.062 224 S CB -0.904 62.364 63.200 0.112 0.000 0.931 224 S HN 0.480 nan 8.310 nan 0.000 0.440 225 P HA -0.088 nan 4.420 nan 0.000 0.222 225 P C 0.515 177.805 177.300 -0.017 0.000 1.147 225 P CA 1.390 64.504 63.100 0.024 0.000 0.790 225 P CB -0.343 31.339 31.700 -0.030 0.000 0.780 226 H N -0.659 118.436 119.070 0.041 0.000 2.389 226 H HA -0.056 4.497 4.556 -0.006 0.000 0.299 226 H C 1.984 177.338 175.328 0.043 0.000 1.081 226 H CA 1.265 57.332 56.048 0.032 0.000 1.345 226 H CB -0.760 29.015 29.762 0.022 0.000 1.393 226 H HN -0.083 nan 8.280 nan 0.000 0.520 227 V N 0.329 120.347 119.914 0.173 0.000 2.488 227 V HA -0.166 3.950 4.120 -0.005 0.000 0.246 227 V C 2.524 178.675 176.094 0.095 0.000 1.046 227 V CA 1.358 63.730 62.300 0.120 0.000 1.053 227 V CB -0.859 31.027 31.823 0.105 0.000 0.679 227 V HN 0.552 nan 8.190 nan 0.000 0.458 228 A N 0.861 123.732 122.820 0.085 0.000 1.902 228 A HA -0.104 4.213 4.320 -0.005 0.000 0.217 228 A C 2.410 180.034 177.584 0.066 0.000 1.181 228 A CA 2.007 54.088 52.037 0.074 0.000 0.623 228 A CB -1.213 17.828 19.000 0.069 0.000 0.818 228 A HN 0.516 nan 8.150 nan 0.000 0.443 229 G N -0.675 108.156 108.800 0.052 0.000 2.408 229 G HA2 0.040 3.997 3.960 -0.005 0.000 0.217 229 G HA3 0.040 3.997 3.960 -0.005 0.000 0.217 229 G C 1.718 176.661 174.900 0.070 0.000 1.150 229 G CA 1.370 46.500 45.100 0.050 0.000 0.776 229 G HN 0.783 nan 8.290 nan 0.000 0.542 230 A N 1.308 124.176 122.820 0.080 0.000 1.902 230 A HA 0.237 4.554 4.320 -0.005 0.000 0.217 230 A C 2.837 180.465 177.584 0.074 0.000 1.181 230 A CA 2.293 54.378 52.037 0.080 0.000 0.623 230 A CB -0.866 18.187 19.000 0.088 0.000 0.818 230 A HN 0.781 nan 8.150 nan 0.000 0.443 231 A N -0.060 122.808 122.820 0.079 0.000 1.883 231 A HA 0.095 4.412 4.320 -0.005 0.000 0.217 231 A C 2.531 180.153 177.584 0.062 0.000 1.186 231 A CA 2.348 54.433 52.037 0.080 0.000 0.624 231 A CB -1.123 17.927 19.000 0.084 0.000 0.822 231 A HN 1.139 nan 8.150 nan 0.000 0.444 232 A N -0.306 122.551 122.820 0.061 0.000 1.908 232 A HA -0.083 4.234 4.320 -0.005 0.000 0.218 232 A C 2.187 179.794 177.584 0.037 0.000 1.181 232 A CA 1.577 53.645 52.037 0.052 0.000 0.627 232 A CB -0.625 18.411 19.000 0.060 0.000 0.818 232 A HN 0.494 nan 8.150 nan 0.000 0.445 233 L N -0.818 120.435 121.223 0.049 0.000 2.046 233 L HA -0.188 4.149 4.340 -0.005 0.000 0.208 233 L C 2.515 179.357 176.870 -0.047 0.000 1.077 233 L CA 1.381 56.248 54.840 0.045 0.000 0.747 233 L CB -0.541 41.566 42.059 0.081 0.000 0.896 233 L HN 0.380 nan 8.230 nan 0.000 0.432 234 I N -0.332 120.212 120.570 -0.044 0.000 2.226 234 I HA -0.309 3.858 4.170 -0.005 0.000 0.245 234 I C 2.402 178.393 176.117 -0.211 0.000 1.100 234 I CA 1.312 62.539 61.300 -0.122 0.000 1.374 234 I CB -0.167 37.837 38.000 0.008 0.000 1.057 234 I HN 0.207 nan 8.210 nan 0.000 0.413 235 L N 0.252 121.419 121.223 -0.094 0.000 2.141 235 L HA -0.171 4.166 4.340 -0.005 0.000 0.209 235 L C 2.761 179.554 176.870 -0.129 0.000 1.094 235 L CA 1.453 56.242 54.840 -0.086 0.000 0.763 235 L CB -0.555 41.504 42.059 0.001 0.000 0.908 235 L HN 0.376 nan 8.230 nan 0.000 0.437 236 S N -0.385 115.247 115.700 -0.112 0.000 2.406 236 S HA -0.231 4.236 4.470 -0.005 0.000 0.228 236 S C 1.997 176.465 174.600 -0.220 0.000 1.020 236 S CA 1.085 59.239 58.200 -0.076 0.000 0.965 236 S CB -0.174 63.045 63.200 0.031 0.000 0.798 236 S HN 0.379 nan 8.310 nan 0.000 0.488 237 K N 0.539 120.591 120.400 -0.581 0.000 2.116 237 K HA -0.030 4.287 4.320 -0.005 0.000 0.203 237 K C 0.174 176.142 176.600 -1.054 0.000 1.052 237 K CA 0.943 56.447 56.287 -1.304 0.000 0.952 237 K CB 0.026 31.527 32.500 -1.664 0.000 0.729 237 K HN 0.456 nan 8.250 nan 0.000 0.446 238 H N 0.345 119.027 119.070 -0.647 0.000 2.348 238 H HA 0.185 4.738 4.556 -0.006 0.000 0.232 238 H C -2.173 172.910 175.328 -0.408 0.000 1.419 238 H CA -2.069 53.538 56.048 -0.735 0.000 1.416 238 H CB 1.449 30.163 29.762 -1.747 0.000 1.510 238 H HN 0.225 nan 8.280 nan 0.000 0.507 239 P HA -0.082 nan 4.420 nan 0.000 0.225 239 P C 0.880 178.206 177.300 0.043 0.000 1.148 239 P CA 0.803 63.884 63.100 -0.032 0.000 0.779 239 P CB 0.624 32.313 31.700 -0.019 0.000 0.780 240 N N -1.751 117.001 118.700 0.087 0.000 2.336 240 N HA -0.009 4.728 4.740 -0.005 0.000 0.189 240 N C 0.158 175.843 175.510 0.292 0.000 1.113 240 N CA 0.140 53.287 53.050 0.160 0.000 0.858 240 N CB -0.233 38.342 38.487 0.146 0.000 0.970 240 N HN 0.142 nan 8.380 nan 0.000 0.471 241 W N 2.488 123.800 121.300 0.021 0.000 2.190 241 W HA 0.125 4.782 4.660 -0.007 0.000 0.330 241 W C 1.276 177.795 176.519 0.001 0.000 1.299 241 W CA -1.027 56.315 57.345 -0.006 0.000 1.215 241 W CB -0.342 29.107 29.460 -0.019 0.000 1.147 241 W HN -0.140 nan 8.180 nan 0.000 0.563 242 T N 0.030 114.692 114.554 0.180 0.000 2.828 242 T HA 0.026 4.373 4.350 -0.005 0.000 0.290 242 T C 1.372 176.137 174.700 0.108 0.000 1.019 242 T CA -0.258 61.904 62.100 0.102 0.000 1.031 242 T CB 0.749 69.638 68.868 0.035 0.000 1.001 242 T HN 0.452 nan 8.240 nan 0.000 0.531 243 N N 1.329 120.075 118.700 0.078 0.000 2.137 243 N HA -0.183 4.553 4.740 -0.005 0.000 0.190 243 N C 1.485 177.028 175.510 0.055 0.000 1.017 243 N CA 2.159 55.252 53.050 0.072 0.000 0.859 243 N CB -1.807 36.712 38.487 0.054 0.000 1.002 243 N HN 0.711 nan 8.380 nan 0.000 0.428 244 T N 0.923 115.493 114.554 0.027 0.000 2.720 244 T HA -0.158 4.189 4.350 -0.005 0.000 0.268 244 T C 1.937 176.624 174.700 -0.020 0.000 1.037 244 T CA 1.646 63.746 62.100 0.000 0.000 1.144 244 T CB -0.288 68.569 68.868 -0.019 0.000 0.864 244 T HN 0.385 nan 8.240 nan 0.000 0.444 245 Q N 0.113 119.889 119.800 -0.040 0.000 2.083 245 Q HA -0.025 4.312 4.340 -0.005 0.000 0.198 245 Q C 2.611 178.597 176.000 -0.022 0.000 0.969 245 Q CA 0.931 56.650 55.803 -0.141 0.000 0.838 245 Q CB -0.305 28.255 28.738 -0.296 0.000 0.900 245 Q HN 0.331 nan 8.270 nan 0.000 0.436 246 V N 0.878 120.884 119.914 0.153 0.000 2.295 246 V HA -0.310 3.807 4.120 -0.005 0.000 0.246 246 V C 2.314 178.488 176.094 0.132 0.000 1.049 246 V CA 2.166 64.606 62.300 0.234 0.000 1.024 246 V CB -0.592 31.361 31.823 0.217 0.000 0.648 246 V HN 0.328 nan 8.190 nan 0.000 0.447 247 R N 0.071 120.619 120.500 0.081 0.000 2.080 247 R HA -0.175 4.162 4.340 -0.005 0.000 0.236 247 R C 2.536 178.858 176.300 0.037 0.000 1.137 247 R CA 2.080 58.214 56.100 0.057 0.000 0.943 247 R CB -0.427 29.898 30.300 0.041 0.000 0.846 247 R HN 0.487 nan 8.270 nan 0.000 0.431 248 S N 0.248 115.952 115.700 0.006 0.000 2.370 248 S HA -0.196 4.271 4.470 -0.005 0.000 0.226 248 S C 1.991 176.586 174.600 -0.009 0.000 1.033 248 S CA 1.622 59.810 58.200 -0.021 0.000 1.011 248 S CB -0.302 62.857 63.200 -0.069 0.000 0.852 248 S HN 0.663 nan 8.310 nan 0.000 0.457 249 S N 1.865 117.568 115.700 0.005 0.000 2.368 249 S HA -0.040 4.427 4.470 -0.005 0.000 0.225 249 S C 1.857 176.504 174.600 0.079 0.000 1.030 249 S CA 1.044 59.275 58.200 0.051 0.000 0.999 249 S CB -0.721 62.581 63.200 0.170 0.000 0.844 249 S HN 0.441 nan 8.310 nan 0.000 0.459 250 L N 1.031 122.307 121.223 0.088 0.000 2.056 250 L HA -0.031 4.306 4.340 -0.005 0.000 0.207 250 L C 3.005 179.909 176.870 0.056 0.000 1.078 250 L CA 1.683 56.571 54.840 0.080 0.000 0.749 250 L CB -0.502 41.607 42.059 0.084 0.000 0.901 250 L HN 0.418 nan 8.230 nan 0.000 0.433 251 E N -0.201 120.025 120.200 0.043 0.000 2.046 251 E HA -0.156 4.191 4.350 -0.005 0.000 0.190 251 E C 1.869 178.484 176.600 0.026 0.000 0.982 251 E CA 0.920 57.340 56.400 0.033 0.000 0.800 251 E CB -0.022 29.692 29.700 0.024 0.000 0.756 251 E HN 0.425 nan 8.360 nan 0.000 0.449 252 N N 0.265 118.976 118.700 0.018 0.000 2.244 252 N HA -0.097 4.639 4.740 -0.005 0.000 0.183 252 N C 1.719 177.239 175.510 0.017 0.000 1.016 252 N CA 1.634 54.690 53.050 0.010 0.000 0.866 252 N CB -0.196 38.286 38.487 -0.007 0.000 0.980 252 N HN 0.239 nan 8.380 nan 0.000 0.430 253 T N -2.844 111.727 114.554 0.029 0.000 3.105 253 T HA 0.524 4.870 4.350 -0.005 0.000 0.253 253 T C 0.585 175.306 174.700 0.036 0.000 1.047 253 T CA -0.493 61.628 62.100 0.034 0.000 0.944 253 T CB 0.003 68.900 68.868 0.049 0.000 1.016 253 T HN 0.137 nan 8.240 nan 0.000 0.544 254 A N 1.652 124.493 122.820 0.035 0.000 2.445 254 A HA 0.487 4.804 4.320 -0.005 0.000 0.242 254 A C 0.587 178.188 177.584 0.027 0.000 1.075 254 A CA -0.239 51.820 52.037 0.037 0.000 0.777 254 A CB -0.135 18.890 19.000 0.042 0.000 1.013 254 A HN 0.411 nan 8.150 nan 0.000 0.493 255 T N 3.874 118.443 114.554 0.024 0.000 2.737 255 T HA 0.191 4.538 4.350 -0.005 0.000 0.296 255 T C 0.215 174.914 174.700 -0.001 0.000 0.922 255 T CA -0.105 62.001 62.100 0.010 0.000 1.079 255 T CB 0.038 68.911 68.868 0.008 0.000 0.892 255 T HN 0.552 nan 8.240 nan 0.000 0.514 256 K N 3.253 123.647 120.400 -0.012 0.000 2.448 256 K HA 0.141 4.458 4.320 -0.005 0.000 0.278 256 K C 0.546 177.092 176.600 -0.091 0.000 1.009 256 K CA 0.014 56.283 56.287 -0.030 0.000 0.995 256 K CB 0.597 33.083 32.500 -0.025 0.000 0.917 256 K HN 0.566 nan 8.250 nan 0.000 0.481 257 L N 1.218 122.337 121.223 -0.173 0.000 3.086 257 L HA 0.213 4.550 4.340 -0.005 0.000 0.274 257 L C 0.747 177.168 176.870 -0.748 0.000 1.184 257 L CA -0.182 54.414 54.840 -0.406 0.000 1.002 257 L CB 0.773 42.572 42.059 -0.435 0.000 1.383 257 L HN 1.017 nan 8.230 nan 0.000 0.582 258 G N -0.395 108.134 108.800 -0.452 0.000 2.340 258 G HA2 -0.119 3.838 3.960 -0.005 0.000 0.282 258 G HA3 -0.119 3.838 3.960 -0.005 0.000 0.282 258 G C -1.716 173.206 174.900 0.037 0.000 1.312 258 G CA -0.791 44.115 45.100 -0.324 0.000 0.942 258 G HN -0.103 nan 8.290 nan 0.000 0.495 259 D N 0.495 121.043 120.400 0.246 0.000 2.487 259 D HA 0.239 4.876 4.640 -0.005 0.000 0.243 259 D C 2.010 178.546 176.300 0.393 0.000 1.154 259 D CA 0.778 54.974 54.000 0.327 0.000 0.876 259 D CB 1.242 42.310 40.800 0.447 0.000 1.161 259 D HN 0.651 nan 8.370 nan 0.000 0.478 260 S N 3.730 119.574 115.700 0.241 0.000 2.442 260 S HA -0.209 4.257 4.470 -0.005 0.000 0.236 260 S C 1.968 176.643 174.600 0.124 0.000 1.007 260 S CA 0.264 58.572 58.200 0.179 0.000 0.965 260 S CB -0.476 62.790 63.200 0.109 0.000 0.773 260 S HN 0.627 nan 8.310 nan 0.000 0.504 261 F N 1.284 121.195 119.950 -0.065 0.000 2.202 261 F HA -0.058 4.466 4.527 -0.005 0.000 0.301 261 F C 1.613 177.151 175.800 -0.437 0.000 1.082 261 F CA 1.323 59.139 58.000 -0.306 0.000 1.313 261 F CB -0.091 38.609 39.000 -0.500 0.000 1.024 261 F HN 0.193 nan 8.300 nan 0.000 0.495 262 Y N -3.350 117.013 120.300 0.105 0.000 2.524 262 Y HA 0.091 4.639 4.550 -0.005 0.000 0.270 262 Y C 0.890 176.587 175.900 -0.338 0.000 1.094 262 Y CA 0.463 58.488 58.100 -0.124 0.000 1.276 262 Y CB -0.192 38.226 38.460 -0.070 0.000 1.130 262 Y HN -0.002 nan 8.280 nan 0.000 0.536 263 Y N -0.955 119.407 120.300 0.103 0.000 2.527 263 Y HA 0.411 4.958 4.550 -0.005 0.000 0.247 263 Y C 1.656 177.564 175.900 0.014 0.000 1.138 263 Y CA -0.174 57.959 58.100 0.053 0.000 1.228 263 Y CB 0.530 39.032 38.460 0.070 0.000 1.252 263 Y HN 0.098 nan 8.280 nan 0.000 0.531 264 G N 1.317 110.180 108.800 0.105 0.000 2.596 264 G HA2 -0.365 3.592 3.960 -0.005 0.000 0.295 264 G HA3 -0.365 3.592 3.960 -0.005 0.000 0.295 264 G C 1.106 176.057 174.900 0.086 0.000 1.240 264 G CA 0.560 45.693 45.100 0.055 0.000 0.985 264 G HN 0.214 nan 8.290 nan 0.000 0.555 265 K N 2.382 122.819 120.400 0.061 0.000 2.504 265 K HA 0.296 4.612 4.320 -0.005 0.000 0.195 265 K C 1.482 178.119 176.600 0.062 0.000 1.036 265 K CA 1.486 57.805 56.287 0.054 0.000 0.984 265 K CB -0.313 32.209 32.500 0.038 0.000 0.788 265 K HN 2.042 nan 8.250 nan 0.000 0.488 266 G N 1.258 110.114 108.800 0.092 0.000 2.428 266 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.202 266 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.202 266 G C -1.439 173.514 174.900 0.088 0.000 1.247 266 G CA -0.560 44.597 45.100 0.096 0.000 1.020 266 G HN 0.141 nan 8.290 nan 0.000 0.529 267 L N 1.551 122.816 121.223 0.069 0.000 2.331 267 L HA 0.692 5.029 4.340 -0.005 0.000 0.278 267 L C 1.224 178.124 176.870 0.050 0.000 1.106 267 L CA -0.539 54.338 54.840 0.062 0.000 0.824 267 L CB 0.524 42.614 42.059 0.051 0.000 1.142 267 L HN 0.896 nan 8.230 nan 0.000 0.443 268 I N 1.943 122.544 120.570 0.052 0.000 2.872 268 I HA 0.212 4.379 4.170 -0.005 0.000 0.291 268 I C -0.056 176.089 176.117 0.047 0.000 1.216 268 I CA 0.229 61.561 61.300 0.054 0.000 1.424 268 I CB 0.214 38.252 38.000 0.064 0.000 1.351 268 I HN 0.740 nan 8.210 nan 0.000 0.592 269 N N 5.189 123.919 118.700 0.049 0.000 2.576 269 N HA 0.156 4.893 4.740 -0.005 0.000 0.269 269 N C -0.071 175.469 175.510 0.051 0.000 1.058 269 N CA -0.592 52.484 53.050 0.043 0.000 0.860 269 N CB 1.866 40.376 38.487 0.039 0.000 1.249 269 N HN 0.675 nan 8.380 nan 0.000 0.525 270 V N 3.260 123.201 119.914 0.045 0.000 2.809 270 V HA -0.057 4.060 4.120 -0.005 0.000 0.256 270 V C 2.017 178.140 176.094 0.048 0.000 1.080 270 V CA 1.998 64.328 62.300 0.050 0.000 1.102 270 V CB -0.279 31.567 31.823 0.037 0.000 0.705 270 V HN 0.765 nan 8.190 nan 0.000 0.475 271 E N 0.357 120.579 120.200 0.037 0.000 2.023 271 E HA -0.224 4.123 4.350 -0.005 0.000 0.196 271 E C 2.189 178.827 176.600 0.063 0.000 1.003 271 E CA 1.685 58.110 56.400 0.042 0.000 0.809 271 E CB -0.388 29.330 29.700 0.031 0.000 0.755 271 E HN 0.622 nan 8.360 nan 0.000 0.449 272 A N 1.168 124.025 122.820 0.061 0.000 1.902 272 A HA -0.113 4.204 4.320 -0.005 0.000 0.217 272 A C 2.411 180.055 177.584 0.100 0.000 1.181 272 A CA 2.022 54.100 52.037 0.069 0.000 0.623 272 A CB -0.851 18.181 19.000 0.053 0.000 0.818 272 A HN 0.455 nan 8.150 nan 0.000 0.443 273 A N -0.473 122.412 122.820 0.109 0.000 1.933 273 A HA 0.256 4.573 4.320 -0.005 0.000 0.218 273 A C 2.127 179.865 177.584 0.256 0.000 1.175 273 A CA 1.723 53.856 52.037 0.160 0.000 0.628 273 A CB -0.666 18.421 19.000 0.145 0.000 0.814 273 A HN 1.145 nan 8.150 nan 0.000 0.444 274 A N -0.118 122.813 122.820 0.185 0.000 2.370 274 A HA 0.368 4.684 4.320 -0.005 0.000 0.238 274 A C 0.772 178.506 177.584 0.250 0.000 1.289 274 A CA -0.022 52.117 52.037 0.170 0.000 0.885 274 A CB -0.574 18.436 19.000 0.016 0.000 0.961 274 A HN 0.704 nan 8.150 nan 0.000 0.499 275 Q N 0.000 119.955 119.800 0.258 0.000 2.315 275 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 275 Q CA 0.000 55.938 55.803 0.225 0.000 1.022 275 Q CB 0.000 28.845 28.738 0.178 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481