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 3inr_1_B DATA FIRST_RESID 2 DATA SEQUENCE KSKKILIVGA GFSGAVIGRQ LAEKGHQVHI IDQRDHIGGN SYDARDSETN DATA SEQUENCE VMVHVYGPHI FHTDNETVWN YINKHAEMMP YVNRVKATVN GQVFSLPINL DATA SEQUENCE HTINQFFSKT CSPDEARALI AEKGDSTXXX XXTFEEQALR FIGKELYEAF DATA SEQUENCE FKGYTIKQWG MQPSELPASI LKRLPVRFNY DDNYFNHKFQ GMPKCGYTQM DATA SEQUENCE IKSILNHENI KVDLQREFIV DERTHYDHVF YSGPLDAFYG YQYGRLGYRT DATA SEQUENCE LDFKKFIYQG DYQGCAVMNY CSVDVPYTRI TEHKYFSPWE QHDGSVCYKE DATA SEQUENCE YSRACEENDI PYYPIRQMGE MALLEKYLSL AENETNITFV GRLGTYRYLD DATA SEQUENCE MDVTIAEALK TAEVYLNSLT DNQPMPVFTV SVG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.677 176.600 0.128 0.000 0.988 2 K CA 0.000 56.328 56.287 0.069 0.000 0.838 2 K CB 0.000 32.544 32.500 0.074 0.000 1.064 3 S N 2.920 118.685 115.700 0.109 0.000 2.489 3 S HA 0.425 4.896 4.470 0.001 0.000 0.277 3 S C -0.075 174.717 174.600 0.320 0.000 1.230 3 S CA -0.769 57.550 58.200 0.198 0.000 1.053 3 S CB 0.718 63.953 63.200 0.059 0.000 0.955 3 S HN 0.284 nan 8.310 nan 0.000 0.488 4 K N 2.761 123.486 120.400 0.540 0.000 2.118 4 K HA 0.314 4.635 4.320 0.001 0.000 0.264 4 K C -0.130 176.638 176.600 0.281 0.000 1.000 4 K CA -0.422 56.045 56.287 0.300 0.000 0.929 4 K CB 0.781 33.407 32.500 0.209 0.000 1.021 4 K HN 0.671 nan 8.250 nan 0.000 0.463 5 K N 2.404 122.946 120.400 0.236 0.000 2.285 5 K HA 0.334 4.654 4.320 0.001 0.000 0.286 5 K C -0.088 176.741 176.600 0.383 0.000 1.072 5 K CA -0.295 56.161 56.287 0.282 0.000 0.913 5 K CB 0.598 33.217 32.500 0.198 0.000 1.067 5 K HN 0.308 nan 8.250 nan 0.000 0.479 6 I N 4.438 125.219 120.570 0.351 0.000 2.406 6 I HA 0.241 4.412 4.170 0.001 0.000 0.290 6 I C -0.569 175.605 176.117 0.096 0.000 0.999 6 I CA -1.048 60.388 61.300 0.227 0.000 1.124 6 I CB 1.344 39.448 38.000 0.173 0.000 1.289 6 I HN 0.449 nan 8.210 nan 0.000 0.441 7 L N 8.087 129.157 121.223 -0.254 0.000 2.295 7 L HA 0.614 4.955 4.340 0.001 0.000 0.285 7 L C -0.742 175.988 176.870 -0.234 0.000 1.035 7 L CA -0.008 54.487 54.840 -0.575 0.000 0.806 7 L CB 1.082 42.412 42.059 -1.215 0.000 1.214 7 L HN 0.379 nan 8.230 nan 0.000 0.426 8 I N 5.674 126.133 120.570 -0.186 0.000 2.447 8 I HA 0.331 4.501 4.170 0.001 0.000 0.287 8 I C -0.961 175.048 176.117 -0.181 0.000 1.023 8 I CA -0.900 60.337 61.300 -0.105 0.000 1.083 8 I CB 2.106 40.070 38.000 -0.060 0.000 1.245 8 I HN 0.217 nan 8.210 nan 0.000 0.434 9 V N 5.338 125.120 119.914 -0.220 0.000 2.333 9 V HA 0.792 4.913 4.120 0.001 0.000 0.274 9 V C 0.449 176.349 176.094 -0.322 0.000 1.028 9 V CA -0.232 61.887 62.300 -0.301 0.000 0.851 9 V CB 0.635 32.161 31.823 -0.496 0.000 1.000 9 V HN 1.066 nan 8.190 nan 0.000 0.456 10 G N 4.121 112.771 108.800 -0.251 0.000 3.055 10 G HA2 0.336 4.297 3.960 0.001 0.000 0.685 10 G HA3 0.336 4.297 3.960 0.001 0.000 0.685 10 G C -0.240 174.552 174.900 -0.180 0.000 1.212 10 G CA -0.268 44.695 45.100 -0.228 0.000 0.822 10 G HN 1.344 nan 8.290 nan 0.000 0.610 11 A N 1.202 123.918 122.820 -0.174 0.000 2.713 11 A HA 0.783 5.104 4.320 0.001 0.000 0.296 11 A C 1.318 178.803 177.584 -0.166 0.000 1.255 11 A CA 1.147 53.095 52.037 -0.149 0.000 0.955 11 A CB -0.175 18.745 19.000 -0.133 0.000 1.149 11 A HN 2.089 nan 8.150 nan 0.000 0.538 12 G N -1.487 107.211 108.800 -0.170 0.000 2.510 12 G HA2 0.423 4.384 3.960 0.001 0.000 0.280 12 G HA3 0.423 4.384 3.960 0.001 0.000 0.280 12 G C 0.578 175.365 174.900 -0.188 0.000 1.386 12 G CA -0.553 44.431 45.100 -0.192 0.000 1.047 12 G HN 0.168 nan 8.290 nan 0.000 0.527 13 F N -0.153 119.765 119.950 -0.053 0.000 2.091 13 F HA -0.178 4.350 4.527 0.001 0.000 0.299 13 F C 3.232 178.990 175.800 -0.070 0.000 1.103 13 F CA 1.951 59.926 58.000 -0.041 0.000 1.228 13 F CB -0.052 38.936 39.000 -0.020 0.000 0.984 13 F HN 0.277 nan 8.300 nan 0.000 0.477 14 S N -0.227 115.530 115.700 0.095 0.000 2.353 14 S HA -0.166 4.304 4.470 0.001 0.000 0.222 14 S C 2.380 176.943 174.600 -0.061 0.000 1.035 14 S CA 1.335 59.538 58.200 0.006 0.000 1.025 14 S CB -1.105 62.086 63.200 -0.015 0.000 0.902 14 S HN 0.525 nan 8.310 nan 0.000 0.440 15 G N 1.002 109.752 108.800 -0.083 0.000 2.402 15 G HA2 -0.017 3.944 3.960 0.001 0.000 0.216 15 G HA3 -0.017 3.944 3.960 0.001 0.000 0.216 15 G C 1.556 176.392 174.900 -0.107 0.000 1.162 15 G CA 0.909 45.940 45.100 -0.115 0.000 0.777 15 G HN 0.571 nan 8.290 nan 0.000 0.539 16 A N 0.050 122.819 122.820 -0.085 0.000 1.902 16 A HA 0.106 4.426 4.320 0.001 0.000 0.217 16 A C 2.589 180.148 177.584 -0.042 0.000 1.181 16 A CA 1.864 53.857 52.037 -0.073 0.000 0.623 16 A CB -0.543 18.395 19.000 -0.103 0.000 0.818 16 A HN 0.250 nan 8.150 nan 0.000 0.443 17 V N 0.013 119.919 119.914 -0.013 0.000 2.346 17 V HA -0.191 3.930 4.120 0.001 0.000 0.244 17 V C 2.402 178.437 176.094 -0.098 0.000 1.037 17 V CA 1.695 63.986 62.300 -0.014 0.000 1.029 17 V CB -0.660 31.141 31.823 -0.036 0.000 0.663 17 V HN 0.547 nan 8.190 nan 0.000 0.454 18 I N 1.036 121.502 120.570 -0.173 0.000 2.163 18 I HA -0.217 3.954 4.170 0.001 0.000 0.243 18 I C 2.589 178.553 176.117 -0.254 0.000 1.085 18 I CA 1.925 63.042 61.300 -0.305 0.000 1.347 18 I CB -0.899 36.781 38.000 -0.534 0.000 1.044 18 I HN 0.416 nan 8.210 nan 0.000 0.408 19 G N 0.337 109.026 108.800 -0.184 0.000 2.422 19 G HA2 -0.294 3.667 3.960 0.001 0.000 0.218 19 G HA3 -0.294 3.667 3.960 0.001 0.000 0.218 19 G C 1.721 176.569 174.900 -0.087 0.000 1.146 19 G CA 0.748 45.776 45.100 -0.120 0.000 0.769 19 G HN 0.190 nan 8.290 nan 0.000 0.547 20 R N 0.238 120.700 120.500 -0.063 0.000 2.073 20 R HA -0.036 4.304 4.340 0.001 0.000 0.234 20 R C 2.708 178.983 176.300 -0.041 0.000 1.134 20 R CA 1.434 57.508 56.100 -0.044 0.000 0.952 20 R CB -0.519 29.802 30.300 0.036 0.000 0.850 20 R HN 0.238 nan 8.270 nan 0.000 0.433 21 Q N 0.245 120.034 119.800 -0.018 0.000 2.152 21 Q HA -0.145 4.195 4.340 0.001 0.000 0.206 21 Q C 2.154 178.158 176.000 0.007 0.000 0.985 21 Q CA 1.637 57.440 55.803 -0.001 0.000 0.863 21 Q CB -0.216 28.507 28.738 -0.025 0.000 0.904 21 Q HN 0.435 nan 8.270 nan 0.000 0.422 22 L N -0.612 120.608 121.223 -0.005 0.000 2.202 22 L HA 0.071 4.412 4.340 0.001 0.000 0.205 22 L C 2.427 179.349 176.870 0.087 0.000 1.083 22 L CA 0.621 55.531 54.840 0.116 0.000 0.790 22 L CB -0.651 41.473 42.059 0.109 0.000 0.942 22 L HN 0.042 nan 8.230 nan 0.000 0.452 23 A N 0.407 123.181 122.820 -0.077 0.000 1.940 23 A HA -0.231 4.089 4.320 0.001 0.000 0.219 23 A C 2.138 179.482 177.584 -0.399 0.000 1.176 23 A CA 1.718 53.588 52.037 -0.278 0.000 0.631 23 A CB -0.426 18.263 19.000 -0.518 0.000 0.814 23 A HN 0.454 nan 8.150 nan 0.000 0.446 24 E N -0.776 119.253 120.200 -0.284 0.000 2.347 24 E HA -0.076 4.274 4.350 0.001 0.000 0.196 24 E C 0.774 177.369 176.600 -0.009 0.000 1.008 24 E CA 0.541 56.887 56.400 -0.090 0.000 0.852 24 E CB 0.081 29.788 29.700 0.011 0.000 0.783 24 E HN 0.259 nan 8.360 nan 0.000 0.505 25 K N -0.439 119.949 120.400 -0.021 0.000 2.437 25 K HA 0.129 4.450 4.320 0.001 0.000 0.205 25 K C 0.727 177.204 176.600 -0.205 0.000 1.026 25 K CA 0.376 56.641 56.287 -0.036 0.000 1.153 25 K CB 1.128 33.666 32.500 0.063 0.000 0.863 25 K HN 0.236 nan 8.250 nan 0.000 0.502 26 G N 1.181 109.881 108.800 -0.167 0.000 2.175 26 G HA2 -0.212 3.748 3.960 0.001 0.000 0.244 26 G HA3 -0.212 3.748 3.960 0.001 0.000 0.244 26 G C 0.059 174.802 174.900 -0.260 0.000 0.982 26 G CA -0.172 44.807 45.100 -0.201 0.000 0.641 26 G HN 0.401 nan 8.290 nan 0.000 0.527 27 H N 0.831 119.934 119.070 0.055 0.000 2.615 27 H HA 0.404 4.960 4.556 0.001 0.000 0.363 27 H C 0.661 176.036 175.328 0.078 0.000 1.148 27 H CA 0.326 56.425 56.048 0.086 0.000 1.401 27 H CB 0.535 30.373 29.762 0.128 0.000 1.461 27 H HN 0.470 nan 8.280 nan 0.000 0.588 28 Q N 1.285 121.225 119.800 0.234 0.000 2.322 28 Q HA 0.400 4.740 4.340 0.001 0.000 0.256 28 Q C -0.699 175.420 176.000 0.198 0.000 0.960 28 Q CA -0.477 55.430 55.803 0.174 0.000 0.934 28 Q CB 1.432 30.261 28.738 0.151 0.000 1.200 28 Q HN 0.239 nan 8.270 nan 0.000 0.435 29 V N 2.794 122.805 119.914 0.162 0.000 2.378 29 V HA 0.215 4.335 4.120 0.001 0.000 0.288 29 V C -0.705 175.509 176.094 0.201 0.000 1.016 29 V CA -0.687 61.707 62.300 0.157 0.000 0.840 29 V CB 1.232 33.105 31.823 0.082 0.000 0.994 29 V HN 0.782 nan 8.190 nan 0.000 0.431 30 H N 5.753 124.873 119.070 0.084 0.000 2.595 30 H HA 0.590 5.147 4.556 0.001 0.000 0.313 30 H C -1.002 174.317 175.328 -0.015 0.000 1.023 30 H CA -0.755 55.330 56.048 0.060 0.000 1.218 30 H CB 1.079 30.929 29.762 0.148 0.000 1.403 30 H HN 0.550 nan 8.280 nan 0.000 0.477 31 I N 7.597 128.181 120.570 0.022 0.000 2.377 31 I HA 0.274 4.444 4.170 0.001 0.000 0.293 31 I C 0.091 176.090 176.117 -0.196 0.000 0.987 31 I CA -0.752 60.480 61.300 -0.114 0.000 1.185 31 I CB 1.595 39.565 38.000 -0.051 0.000 1.341 31 I HN 0.511 nan 8.210 nan 0.000 0.455 32 I N 2.133 122.556 120.570 -0.245 0.000 3.042 32 I HA 0.703 4.874 4.170 0.001 0.000 0.310 32 I C -1.478 174.540 176.117 -0.165 0.000 1.117 32 I CA -0.594 60.582 61.300 -0.206 0.000 1.003 32 I CB 2.697 40.555 38.000 -0.237 0.000 1.228 32 I HN 0.437 nan 8.210 nan 0.000 0.443 33 D N 2.391 122.705 120.400 -0.144 0.000 2.886 33 D HA 0.095 4.735 4.640 0.001 0.000 0.216 33 D C -0.172 176.037 176.300 -0.152 0.000 1.256 33 D CA -0.308 53.590 54.000 -0.170 0.000 0.844 33 D CB 2.345 43.024 40.800 -0.202 0.000 1.669 33 D HN 0.876 nan 8.370 nan 0.000 0.513 34 Q N 1.793 121.504 119.800 -0.149 0.000 2.436 34 Q HA 0.064 4.404 4.340 0.001 0.000 0.209 34 Q C 0.409 176.315 176.000 -0.157 0.000 0.965 34 Q CA 0.407 56.138 55.803 -0.120 0.000 0.910 34 Q CB 0.513 29.197 28.738 -0.091 0.000 0.980 34 Q HN 0.165 nan 8.270 nan 0.000 0.491 35 R N 1.530 121.883 120.500 -0.245 0.000 2.580 35 R HA 0.037 4.377 4.340 0.001 0.000 0.267 35 R C 0.135 176.244 176.300 -0.318 0.000 1.125 35 R CA 0.239 56.138 56.100 -0.335 0.000 1.188 35 R CB 0.396 30.331 30.300 -0.609 0.000 1.155 35 R HN 0.285 nan 8.270 nan 0.000 0.586 36 D N -0.493 119.731 120.400 -0.292 0.000 2.319 36 D HA -0.004 4.637 4.640 0.001 0.000 0.230 36 D C -0.363 175.855 176.300 -0.136 0.000 1.094 36 D CA 0.160 54.068 54.000 -0.153 0.000 0.856 36 D CB -0.191 40.586 40.800 -0.039 0.000 0.915 36 D HN 0.574 nan 8.370 nan 0.000 0.517 37 H N -1.812 117.135 119.070 -0.205 0.000 3.017 37 H HA 0.504 5.061 4.556 0.001 0.000 0.346 37 H C 0.056 175.241 175.328 -0.238 0.000 1.286 37 H CA -1.369 54.519 56.048 -0.267 0.000 1.120 37 H CB 0.488 29.875 29.762 -0.625 0.000 1.860 37 H HN -0.041 nan 8.280 nan 0.000 0.542 38 I N -1.420 119.168 120.570 0.030 0.000 3.276 38 I HA 0.633 4.804 4.170 0.001 0.000 0.306 38 I C 1.194 177.382 176.117 0.119 0.000 1.060 38 I CA -0.060 61.246 61.300 0.009 0.000 1.133 38 I CB 0.541 38.547 38.000 0.010 0.000 1.473 38 I HN 1.090 nan 8.210 nan 0.000 0.649 39 G N 0.474 109.267 108.800 -0.011 0.000 2.254 39 G HA2 0.016 3.977 3.960 0.001 0.000 0.225 39 G HA3 0.016 3.977 3.960 0.001 0.000 0.225 39 G C 0.935 175.787 174.900 -0.080 0.000 1.003 39 G CA 0.130 45.208 45.100 -0.038 0.000 0.622 39 G HN 2.173 nan 8.290 nan 0.000 0.507 40 G N 0.545 109.303 108.800 -0.069 0.000 2.566 40 G HA2 -0.284 3.676 3.960 0.001 0.000 0.280 40 G HA3 -0.284 3.676 3.960 0.001 0.000 0.280 40 G C 0.527 175.333 174.900 -0.156 0.000 1.225 40 G CA 0.885 45.890 45.100 -0.158 0.000 0.966 40 G HN 1.275 nan 8.290 nan 0.000 0.560 41 N N 0.809 119.379 118.700 -0.218 0.000 2.571 41 N HA 0.160 4.901 4.740 0.001 0.000 0.189 41 N C 2.106 177.519 175.510 -0.160 0.000 1.154 41 N CA 1.227 54.155 53.050 -0.203 0.000 0.907 41 N CB 0.075 38.469 38.487 -0.156 0.000 0.977 41 N HN 0.377 nan 8.380 nan 0.000 0.449 42 S N -0.675 114.888 115.700 -0.228 0.000 2.593 42 S HA -0.003 4.468 4.470 0.001 0.000 0.217 42 S C 0.156 174.593 174.600 -0.271 0.000 0.966 42 S CA -0.377 57.520 58.200 -0.505 0.000 0.914 42 S CB -0.295 62.759 63.200 -0.244 0.000 0.776 42 S HN 0.421 nan 8.310 nan 0.000 0.523 43 Y N 4.542 124.759 120.300 -0.139 0.000 2.620 43 Y HA 0.220 4.770 4.550 0.001 0.000 0.330 43 Y C -0.150 175.659 175.900 -0.151 0.000 1.186 43 Y CA -0.778 57.266 58.100 -0.093 0.000 1.467 43 Y CB 0.126 38.564 38.460 -0.038 0.000 1.262 43 Y HN 0.190 nan 8.280 nan 0.000 0.550 44 D N 3.978 123.985 120.400 -0.655 0.000 2.490 44 D HA 0.795 5.436 4.640 0.001 0.000 0.232 44 D C -1.532 174.267 176.300 -0.836 0.000 1.053 44 D CA -0.807 52.841 54.000 -0.587 0.000 0.914 44 D CB 1.750 42.436 40.800 -0.190 0.000 1.431 44 D HN 0.717 nan 8.370 nan 0.000 0.483 45 A N 0.284 122.791 122.820 -0.522 0.000 2.605 45 A HA 0.591 4.912 4.320 0.001 0.000 0.294 45 A C -0.962 176.499 177.584 -0.204 0.000 1.062 45 A CA -1.041 50.768 52.037 -0.380 0.000 0.682 45 A CB 1.341 20.097 19.000 -0.408 0.000 1.278 45 A HN 0.419 nan 8.150 nan 0.000 0.410 46 R N 1.392 121.809 120.500 -0.138 0.000 2.296 46 R HA 0.150 4.491 4.340 0.001 0.000 0.323 46 R C -0.714 175.525 176.300 -0.101 0.000 1.067 46 R CA -0.247 55.788 56.100 -0.109 0.000 0.946 46 R CB 0.431 30.689 30.300 -0.071 0.000 0.991 46 R HN 0.827 nan 8.270 nan 0.000 0.448 47 D N 1.416 121.745 120.400 -0.119 0.000 2.488 47 D HA -0.054 4.587 4.640 0.001 0.000 0.238 47 D C 0.606 176.860 176.300 -0.076 0.000 1.138 47 D CA 0.382 54.321 54.000 -0.101 0.000 0.873 47 D CB 1.000 41.724 40.800 -0.126 0.000 1.183 47 D HN 0.378 nan 8.370 nan 0.000 0.458 48 S N 2.981 118.649 115.700 -0.053 0.000 2.345 48 S HA -0.209 4.261 4.470 0.001 0.000 0.220 48 S C 1.718 176.297 174.600 -0.034 0.000 1.031 48 S CA 0.955 59.134 58.200 -0.035 0.000 0.996 48 S CB -0.408 62.779 63.200 -0.022 0.000 0.882 48 S HN 0.764 nan 8.310 nan 0.000 0.445 49 E N 1.083 121.259 120.200 -0.041 0.000 2.051 49 E HA -0.173 4.177 4.350 0.001 0.000 0.192 49 E C 1.929 178.508 176.600 -0.037 0.000 0.991 49 E CA 1.707 58.086 56.400 -0.036 0.000 0.799 49 E CB -0.110 29.566 29.700 -0.039 0.000 0.748 49 E HN 0.716 nan 8.360 nan 0.000 0.449 50 T N -2.724 111.793 114.554 -0.061 0.000 3.040 50 T HA 0.086 4.437 4.350 0.001 0.000 0.250 50 T C 0.779 175.432 174.700 -0.079 0.000 1.058 50 T CA 0.462 62.521 62.100 -0.067 0.000 0.988 50 T CB 0.002 68.799 68.868 -0.118 0.000 0.993 50 T HN 0.237 nan 8.240 nan 0.000 0.519 51 N N 0.212 118.862 118.700 -0.083 0.000 2.678 51 N HA -0.147 4.594 4.740 0.001 0.000 0.250 51 N C -0.582 174.738 175.510 -0.316 0.000 1.136 51 N CA 0.647 53.645 53.050 -0.086 0.000 0.757 51 N CB -1.874 36.655 38.487 0.070 0.000 1.135 51 N HN 0.472 nan 8.380 nan 0.000 0.565 52 V N 1.128 120.773 119.914 -0.449 0.000 2.530 52 V HA 0.212 4.332 4.120 0.001 0.000 0.282 52 V C 0.981 176.909 176.094 -0.278 0.000 1.048 52 V CA -0.339 61.611 62.300 -0.584 0.000 0.997 52 V CB 1.248 32.813 31.823 -0.431 0.000 0.987 52 V HN 0.291 nan 8.190 nan 0.000 0.477 53 M N 7.185 126.667 119.600 -0.197 0.000 2.251 53 M HA 0.260 4.741 4.480 0.001 0.000 0.346 53 M C -0.665 175.634 176.300 -0.002 0.000 1.499 53 M CA 0.485 55.743 55.300 -0.070 0.000 1.128 53 M CB 0.450 33.054 32.600 0.006 0.000 1.809 53 M HN 0.379 nan 8.290 nan 0.000 0.464 54 V N 6.571 126.454 119.914 -0.052 0.000 2.427 54 V HA 0.247 4.368 4.120 0.001 0.000 0.286 54 V C -0.047 176.065 176.094 0.031 0.000 1.034 54 V CA -0.606 61.626 62.300 -0.114 0.000 0.893 54 V CB 1.075 32.725 31.823 -0.289 0.000 0.982 54 V HN 0.697 nan 8.190 nan 0.000 0.452 55 H N 3.665 122.762 119.070 0.046 0.000 3.109 55 H HA 0.137 4.694 4.556 0.001 0.000 0.266 55 H C 0.905 176.062 175.328 -0.285 0.000 1.334 55 H CA -0.639 55.370 56.048 -0.064 0.000 1.456 55 H CB 1.168 30.917 29.762 -0.021 0.000 1.587 55 H HN 0.503 nan 8.280 nan 0.000 0.500 56 V N 3.077 122.796 119.914 -0.325 0.000 2.392 56 V HA -0.293 3.828 4.120 0.001 0.000 0.249 56 V C 0.826 176.468 176.094 -0.754 0.000 1.059 56 V CA 1.752 63.680 62.300 -0.620 0.000 1.051 56 V CB -0.408 31.048 31.823 -0.612 0.000 0.658 56 V HN 0.750 nan 8.190 nan 0.000 0.455 57 Y N 0.122 120.394 120.300 -0.047 0.000 2.683 57 Y HA 0.551 5.101 4.550 0.001 0.000 0.297 57 Y C 1.088 177.141 175.900 0.255 0.000 1.147 57 Y CA 0.309 58.536 58.100 0.211 0.000 1.274 57 Y CB 0.146 38.782 38.460 0.292 0.000 1.143 57 Y HN 0.315 nan 8.280 nan 0.000 0.527 58 G N 0.386 109.115 108.800 -0.119 0.000 2.663 58 G HA2 -0.162 3.798 3.960 0.001 0.000 0.686 58 G HA3 -0.162 3.798 3.960 0.001 0.000 0.686 58 G C -3.098 171.955 174.900 0.255 0.000 1.288 58 G CA -1.656 43.456 45.100 0.020 0.000 0.836 58 G HN -0.049 nan 8.290 nan 0.000 0.584 59 P HA 0.296 nan 4.420 nan 0.000 0.264 59 P C -0.439 176.925 177.300 0.106 0.000 1.193 59 P CA 0.506 63.575 63.100 -0.051 0.000 0.763 59 P CB 0.277 31.971 31.700 -0.010 0.000 0.810 60 H N 2.873 121.914 119.070 -0.048 0.000 2.800 60 H HA 0.369 4.926 4.556 0.001 0.000 0.322 60 H C -0.331 175.021 175.328 0.041 0.000 0.979 60 H CA -0.370 55.610 56.048 -0.113 0.000 1.277 60 H CB 0.476 29.976 29.762 -0.437 0.000 1.484 60 H HN 0.195 nan 8.280 nan 0.000 0.512 61 I N 3.546 124.214 120.570 0.163 0.000 2.339 61 I HA 0.146 4.316 4.170 0.001 0.000 0.290 61 I C 0.029 176.247 176.117 0.169 0.000 0.994 61 I CA -0.720 60.760 61.300 0.298 0.000 1.191 61 I CB 0.361 38.643 38.000 0.470 0.000 1.343 61 I HN 0.462 nan 8.210 nan 0.000 0.458 62 F N 7.354 127.427 119.950 0.204 0.000 2.467 62 F HA 0.280 4.808 4.527 0.001 0.000 0.362 62 F C 0.270 176.095 175.800 0.041 0.000 1.090 62 F CA 0.378 58.416 58.000 0.064 0.000 1.202 62 F CB 0.174 39.330 39.000 0.261 0.000 1.113 62 F HN 0.616 nan 8.300 nan 0.000 0.541 63 H N 1.489 120.332 119.070 -0.377 0.000 2.974 63 H HA 0.670 5.227 4.556 0.001 0.000 0.366 63 H C -1.043 174.047 175.328 -0.396 0.000 1.155 63 H CA -1.109 54.752 56.048 -0.311 0.000 1.186 63 H CB 1.819 31.130 29.762 -0.751 0.000 1.799 63 H HN 0.466 nan 8.280 nan 0.000 0.541 64 T N 0.751 115.382 114.554 0.128 0.000 2.893 64 T HA 0.178 4.529 4.350 0.001 0.000 0.337 64 T C -0.858 174.118 174.700 0.461 0.000 1.587 64 T CA -0.628 61.649 62.100 0.295 0.000 1.066 64 T CB 1.369 70.429 68.868 0.320 0.000 1.414 64 T HN 0.747 nan 8.240 nan 0.000 0.488 65 D N 1.753 122.403 120.400 0.416 0.000 2.349 65 D HA 0.127 4.767 4.640 0.001 0.000 0.214 65 D C 0.218 176.713 176.300 0.324 0.000 1.063 65 D CA 0.086 54.256 54.000 0.285 0.000 0.847 65 D CB 0.334 41.217 40.800 0.139 0.000 0.933 65 D HN 0.362 nan 8.370 nan 0.000 0.513 66 N N 1.626 120.526 118.700 0.332 0.000 2.500 66 N HA -0.018 4.722 4.740 0.001 0.000 0.236 66 N C 0.726 176.375 175.510 0.232 0.000 1.022 66 N CA 0.045 53.244 53.050 0.247 0.000 0.935 66 N CB 1.244 39.837 38.487 0.177 0.000 1.147 66 N HN -0.012 nan 8.380 nan 0.000 0.512 67 E N 1.837 122.165 120.200 0.214 0.000 2.208 67 E HA -0.081 4.269 4.350 0.001 0.000 0.193 67 E C 0.590 177.239 176.600 0.083 0.000 0.988 67 E CA 0.915 57.364 56.400 0.081 0.000 0.828 67 E CB 0.445 30.251 29.700 0.178 0.000 0.763 67 E HN 0.587 nan 8.360 nan 0.000 0.478 68 T N 0.210 114.830 114.554 0.110 0.000 2.788 68 T HA -0.131 4.220 4.350 0.001 0.000 0.268 68 T C 1.859 176.639 174.700 0.133 0.000 1.044 68 T CA 1.167 63.330 62.100 0.104 0.000 1.139 68 T CB -0.082 68.837 68.868 0.085 0.000 0.867 68 T HN 0.020 nan 8.240 nan 0.000 0.454 69 V N 0.372 120.375 119.914 0.149 0.000 2.283 69 V HA -0.099 4.021 4.120 0.001 0.000 0.243 69 V C 2.051 178.280 176.094 0.225 0.000 1.039 69 V CA 1.193 63.603 62.300 0.183 0.000 1.016 69 V CB -0.640 31.299 31.823 0.194 0.000 0.650 69 V HN 0.662 nan 8.190 nan 0.000 0.449 70 W N 1.268 122.539 121.300 -0.048 0.000 2.302 70 W HA -0.292 4.368 4.660 0.000 0.000 0.320 70 W C 2.353 178.750 176.519 -0.203 0.000 1.241 70 W CA 2.262 59.468 57.345 -0.232 0.000 1.264 70 W CB -0.370 28.689 29.460 -0.669 0.000 1.154 70 W HN 0.346 nan 8.180 nan 0.000 0.483 71 N N -0.324 118.361 118.700 -0.024 0.000 2.223 71 N HA -0.226 4.515 4.740 0.001 0.000 0.185 71 N C 1.387 176.832 175.510 -0.108 0.000 1.016 71 N CA 1.762 54.751 53.050 -0.101 0.000 0.863 71 N CB -1.229 37.258 38.487 -0.000 0.000 0.983 71 N HN 0.388 nan 8.380 nan 0.000 0.429 72 Y N 2.052 122.290 120.300 -0.105 0.000 2.163 72 Y HA -0.091 4.459 4.550 0.001 0.000 0.288 72 Y C 2.237 178.102 175.900 -0.058 0.000 1.136 72 Y CA 1.420 59.492 58.100 -0.047 0.000 1.147 72 Y CB -0.262 38.209 38.460 0.019 0.000 0.987 72 Y HN 0.065 nan 8.280 nan 0.000 0.509 73 I N -1.606 118.940 120.570 -0.040 0.000 2.493 73 I HA -0.216 3.954 4.170 0.001 0.000 0.254 73 I C 1.576 177.459 176.117 -0.391 0.000 1.160 73 I CA 1.544 62.721 61.300 -0.206 0.000 1.445 73 I CB -0.652 37.106 38.000 -0.404 0.000 1.086 73 I HN 0.207 nan 8.210 nan 0.000 0.433 74 N N 1.940 120.328 118.700 -0.521 0.000 2.520 74 N HA -0.141 4.599 4.740 0.001 0.000 0.185 74 N C 1.598 176.871 175.510 -0.395 0.000 1.068 74 N CA 0.881 53.621 53.050 -0.516 0.000 0.911 74 N CB -0.058 38.069 38.487 -0.600 0.000 0.961 74 N HN 0.540 nan 8.380 nan 0.000 0.446 75 K N -0.085 120.053 120.400 -0.436 0.000 2.459 75 K HA -0.004 4.316 4.320 0.001 0.000 0.193 75 K C 0.524 176.688 176.600 -0.726 0.000 1.030 75 K CA 0.673 56.629 56.287 -0.552 0.000 1.026 75 K CB 0.257 32.377 32.500 -0.633 0.000 0.809 75 K HN 0.235 nan 8.250 nan 0.000 0.504 76 H N -1.724 117.169 119.070 -0.296 0.000 3.398 76 H HA 0.359 4.915 4.556 0.001 0.000 0.260 76 H C -0.555 174.658 175.328 -0.192 0.000 1.189 76 H CA 0.327 56.240 56.048 -0.225 0.000 1.145 76 H CB 1.453 31.088 29.762 -0.211 0.000 1.599 76 H HN 0.138 nan 8.280 nan 0.000 0.615 77 A N 0.632 123.351 122.820 -0.168 0.000 2.586 77 A HA 0.345 4.665 4.320 0.001 0.000 0.291 77 A C -1.359 176.076 177.584 -0.249 0.000 1.062 77 A CA -0.750 51.174 52.037 -0.187 0.000 0.666 77 A CB 1.846 20.722 19.000 -0.207 0.000 1.281 77 A HN 0.128 nan 8.150 nan 0.000 0.421 78 E N 1.586 121.642 120.200 -0.240 0.000 2.081 78 E HA 0.449 4.800 4.350 0.001 0.000 0.276 78 E C -0.798 175.616 176.600 -0.310 0.000 0.950 78 E CA -0.685 55.557 56.400 -0.262 0.000 0.776 78 E CB 0.470 30.037 29.700 -0.223 0.000 1.094 78 E HN 0.547 nan 8.360 nan 0.000 0.402 79 M N 4.500 123.895 119.600 -0.343 0.000 2.146 79 M HA 0.225 4.706 4.480 0.001 0.000 0.352 79 M C -0.299 175.903 176.300 -0.163 0.000 1.343 79 M CA -0.040 55.080 55.300 -0.300 0.000 1.115 79 M CB 0.584 32.879 32.600 -0.509 0.000 1.657 79 M HN 0.500 nan 8.290 nan 0.000 0.471 80 M N 5.982 125.459 119.600 -0.204 0.000 2.277 80 M HA 0.441 4.921 4.480 0.001 0.000 0.350 80 M C -2.035 174.342 176.300 0.127 0.000 1.180 80 M CA -2.513 52.656 55.300 -0.219 0.000 1.103 80 M CB 0.640 32.747 32.600 -0.822 0.000 1.577 80 M HN 0.258 nan 8.290 nan 0.000 0.459 81 P HA 0.242 nan 4.420 nan 0.000 0.272 81 P C -1.528 176.040 177.300 0.446 0.000 1.223 81 P CA 0.137 63.423 63.100 0.311 0.000 0.784 81 P CB 0.575 32.410 31.700 0.224 0.000 0.923 82 Y N 0.773 121.261 120.300 0.313 0.000 2.465 82 Y HA 0.372 4.923 4.550 0.001 0.000 0.323 82 Y C -1.972 174.124 175.900 0.326 0.000 1.191 82 Y CA -0.728 57.583 58.100 0.352 0.000 1.082 82 Y CB 1.251 39.978 38.460 0.445 0.000 1.334 82 Y HN 0.146 nan 8.280 nan 0.000 0.449 83 V N 6.229 125.902 119.914 -0.402 0.000 2.443 83 V HA 0.293 4.413 4.120 0.001 0.000 0.293 83 V C -0.281 175.591 176.094 -0.369 0.000 1.021 83 V CA -1.044 61.164 62.300 -0.152 0.000 0.848 83 V CB 1.601 33.395 31.823 -0.049 0.000 0.998 83 V HN 0.831 nan 8.190 nan 0.000 0.424 84 N N 4.853 123.614 118.700 0.102 0.000 2.452 84 N HA 0.198 4.938 4.740 0.001 0.000 0.266 84 N C -0.404 175.163 175.510 0.095 0.000 1.209 84 N CA -0.151 53.050 53.050 0.252 0.000 0.929 84 N CB 0.500 39.350 38.487 0.605 0.000 1.063 84 N HN 0.584 nan 8.380 nan 0.000 0.472 85 R N 3.129 123.642 120.500 0.022 0.000 2.487 85 R HA 0.246 4.587 4.340 0.001 0.000 0.288 85 R C -0.811 175.473 176.300 -0.026 0.000 1.394 85 R CA -0.648 55.452 56.100 0.000 0.000 1.155 85 R CB 1.464 31.745 30.300 -0.032 0.000 1.156 85 R HN 0.243 nan 8.270 nan 0.000 0.553 86 V N 3.697 123.589 119.914 -0.037 0.000 2.572 86 V HA 0.130 4.250 4.120 0.001 0.000 0.291 86 V C 0.530 176.581 176.094 -0.071 0.000 1.039 86 V CA -0.004 62.240 62.300 -0.094 0.000 1.055 86 V CB 0.707 32.394 31.823 -0.227 0.000 0.969 86 V HN 0.446 nan 8.190 nan 0.000 0.482 87 K N 2.991 123.338 120.400 -0.089 0.000 2.166 87 K HA 0.868 5.188 4.320 0.001 0.000 0.245 87 K C -0.419 176.124 176.600 -0.094 0.000 0.967 87 K CA -0.535 55.702 56.287 -0.083 0.000 0.863 87 K CB 2.365 34.800 32.500 -0.108 0.000 1.107 87 K HN 0.756 nan 8.250 nan 0.000 0.436 88 A N 1.053 123.845 122.820 -0.046 0.000 2.398 88 A HA 0.524 4.845 4.320 0.001 0.000 0.301 88 A C -0.835 176.738 177.584 -0.019 0.000 1.041 88 A CA -0.595 51.416 52.037 -0.044 0.000 0.711 88 A CB 1.162 20.198 19.000 0.060 0.000 1.240 88 A HN 0.497 nan 8.150 nan 0.000 0.420 89 T N 1.626 116.040 114.554 -0.234 0.000 2.749 89 T HA 0.594 4.944 4.350 0.001 0.000 0.287 89 T C -0.775 173.894 174.700 -0.051 0.000 0.970 89 T CA -0.293 61.686 62.100 -0.202 0.000 0.980 89 T CB 0.904 69.496 68.868 -0.461 0.000 0.924 89 T HN 1.106 nan 8.240 nan 0.000 0.456 90 V N 4.277 124.239 119.914 0.080 0.000 3.098 90 V HA 0.381 4.501 4.120 0.001 0.000 0.294 90 V C -1.169 174.979 176.094 0.090 0.000 1.351 90 V CA -0.880 61.452 62.300 0.054 0.000 0.999 90 V CB 2.068 33.851 31.823 -0.067 0.000 1.104 90 V HN 0.898 nan 8.190 nan 0.000 0.438 91 N N 3.591 122.307 118.700 0.026 0.000 2.740 91 N HA -0.171 4.570 4.740 0.001 0.000 0.248 91 N C 0.910 176.421 175.510 0.002 0.000 1.062 91 N CA 2.142 55.199 53.050 0.012 0.000 0.704 91 N CB -1.243 37.248 38.487 0.007 0.000 0.968 91 N HN 1.987 nan 8.380 nan 0.000 0.547 92 G N -1.378 107.419 108.800 -0.005 0.000 2.166 92 G HA2 -0.343 3.618 3.960 0.001 0.000 0.260 92 G HA3 -0.343 3.618 3.960 0.001 0.000 0.260 92 G C -0.064 174.785 174.900 -0.085 0.000 0.986 92 G CA 1.012 46.091 45.100 -0.035 0.000 0.683 92 G HN 0.611 nan 8.290 nan 0.000 0.527 93 Q N -1.551 118.179 119.800 -0.117 0.000 2.484 93 Q HA 0.694 5.034 4.340 0.001 0.000 0.285 93 Q C -0.740 175.034 176.000 -0.376 0.000 1.097 93 Q CA -1.041 54.575 55.803 -0.313 0.000 0.802 93 Q CB 2.976 31.396 28.738 -0.530 0.000 1.444 93 Q HN 0.195 nan 8.270 nan 0.000 0.429 94 V N 1.583 121.193 119.914 -0.506 0.000 2.459 94 V HA 0.576 4.696 4.120 0.001 0.000 0.295 94 V C -1.024 174.750 176.094 -0.533 0.000 1.029 94 V CA -0.468 61.600 62.300 -0.387 0.000 0.874 94 V CB 0.735 32.413 31.823 -0.241 0.000 0.985 94 V HN 0.548 nan 8.190 nan 0.000 0.438 95 F N 1.155 121.072 119.950 -0.055 0.000 2.611 95 F HA 0.618 5.146 4.527 0.001 0.000 0.324 95 F C 0.565 176.295 175.800 -0.117 0.000 1.061 95 F CA -0.751 57.208 58.000 -0.069 0.000 0.954 95 F CB 2.173 41.211 39.000 0.064 0.000 1.301 95 F HN 0.484 nan 8.300 nan 0.000 0.482 96 S N 1.893 117.631 115.700 0.063 0.000 2.562 96 S HA 0.756 5.226 4.470 0.001 0.000 0.275 96 S C -0.835 173.716 174.600 -0.082 0.000 1.281 96 S CA -0.691 57.506 58.200 -0.005 0.000 1.045 96 S CB 0.724 63.932 63.200 0.013 0.000 0.962 96 S HN 0.550 nan 8.310 nan 0.000 0.503 97 L N 2.466 123.637 121.223 -0.087 0.000 2.313 97 L HA 0.618 4.959 4.340 0.001 0.000 0.268 97 L C -2.129 174.718 176.870 -0.038 0.000 1.010 97 L CA -2.860 51.902 54.840 -0.131 0.000 0.814 97 L CB 1.895 43.897 42.059 -0.096 0.000 1.304 97 L HN 0.492 nan 8.230 nan 0.000 0.441 98 P HA 0.141 nan 4.420 nan 0.000 0.274 98 P C -0.458 176.654 177.300 -0.315 0.000 1.256 98 P CA -0.448 62.492 63.100 -0.267 0.000 0.795 98 P CB 0.629 32.078 31.700 -0.418 0.000 1.038 99 I N 1.928 122.263 120.570 -0.393 0.000 2.821 99 I HA -0.110 4.060 4.170 0.001 0.000 0.294 99 I C 1.220 177.120 176.117 -0.362 0.000 1.210 99 I CA 1.524 62.553 61.300 -0.452 0.000 1.430 99 I CB -0.946 36.793 38.000 -0.436 0.000 1.356 99 I HN 0.526 nan 8.210 nan 0.000 0.563 100 N N 4.267 122.787 118.700 -0.300 0.000 3.278 100 N HA 0.334 5.075 4.740 0.001 0.000 0.307 100 N C 0.175 175.556 175.510 -0.215 0.000 1.551 100 N CA -0.908 51.983 53.050 -0.265 0.000 0.794 100 N CB 0.203 38.589 38.487 -0.168 0.000 1.770 100 N HN 0.239 nan 8.380 nan 0.000 0.612 101 L N -0.309 120.752 121.223 -0.271 0.000 2.201 101 L HA 0.037 4.377 4.340 0.001 0.000 0.212 101 L C 1.993 178.857 176.870 -0.009 0.000 1.105 101 L CA 1.817 56.483 54.840 -0.290 0.000 0.775 101 L CB -1.060 40.581 42.059 -0.696 0.000 0.913 101 L HN 0.809 nan 8.230 nan 0.000 0.440 102 H N -1.530 117.588 119.070 0.081 0.000 2.353 102 H HA -0.163 4.394 4.556 0.001 0.000 0.300 102 H C 1.785 177.239 175.328 0.210 0.000 1.090 102 H CA 1.530 57.765 56.048 0.311 0.000 1.327 102 H CB 0.341 30.299 29.762 0.327 0.000 1.383 102 H HN 0.386 nan 8.280 nan 0.000 0.508 103 T N 0.892 115.535 114.554 0.147 0.000 2.684 103 T HA -0.184 4.166 4.350 0.001 0.000 0.267 103 T C 2.096 176.860 174.700 0.106 0.000 1.036 103 T CA 1.558 63.682 62.100 0.040 0.000 1.148 103 T CB -0.234 68.454 68.868 -0.301 0.000 0.863 103 T HN 0.288 nan 8.240 nan 0.000 0.436 104 I N 1.272 121.901 120.570 0.099 0.000 2.163 104 I HA -0.164 4.006 4.170 0.001 0.000 0.240 104 I C 2.566 178.908 176.117 0.375 0.000 1.081 104 I CA 0.973 62.415 61.300 0.236 0.000 1.353 104 I CB -0.365 37.764 38.000 0.215 0.000 1.054 104 I HN 0.156 nan 8.210 nan 0.000 0.407 105 N N 0.600 119.499 118.700 0.330 0.000 2.104 105 N HA -0.273 4.467 4.740 0.001 0.000 0.190 105 N C 1.778 177.494 175.510 0.342 0.000 1.024 105 N CA 1.417 54.675 53.050 0.348 0.000 0.853 105 N CB -0.388 38.309 38.487 0.349 0.000 1.008 105 N HN 0.493 nan 8.380 nan 0.000 0.424 106 Q N -0.576 119.438 119.800 0.357 0.000 2.123 106 Q HA -0.089 4.251 4.340 0.001 0.000 0.199 106 Q C 1.954 178.169 176.000 0.357 0.000 0.966 106 Q CA 0.770 56.759 55.803 0.311 0.000 0.845 106 Q CB -0.184 28.686 28.738 0.220 0.000 0.907 106 Q HN 0.288 nan 8.270 nan 0.000 0.439 107 F N 0.097 120.191 119.950 0.239 0.000 2.102 107 F HA -0.124 4.403 4.527 0.001 0.000 0.298 107 F C 1.187 176.891 175.800 -0.159 0.000 1.105 107 F CA 1.516 59.519 58.000 0.006 0.000 1.239 107 F CB -0.097 38.681 39.000 -0.370 0.000 0.991 107 F HN 0.074 nan 8.300 nan 0.000 0.474 108 F N -0.208 119.909 119.950 0.278 0.000 2.765 108 F HA 0.183 4.711 4.527 0.000 0.000 0.302 108 F C 1.189 177.048 175.800 0.098 0.000 1.111 108 F CA 0.419 58.511 58.000 0.153 0.000 1.359 108 F CB -0.253 38.881 39.000 0.223 0.000 1.097 108 F HN -0.233 nan 8.300 nan 0.000 0.577 109 S N 0.938 116.778 115.700 0.233 0.000 3.783 109 S HA -0.151 4.319 4.470 0.001 0.000 0.360 109 S C -0.221 174.484 174.600 0.175 0.000 1.006 109 S CA 0.330 58.629 58.200 0.165 0.000 1.115 109 S CB -1.294 61.968 63.200 0.103 0.000 0.893 109 S HN 0.282 nan 8.310 nan 0.000 0.475 110 K N 0.319 120.848 120.400 0.215 0.000 2.378 110 K HA 0.678 4.998 4.320 0.001 0.000 0.244 110 K C 0.657 177.361 176.600 0.173 0.000 1.039 110 K CA -0.568 55.827 56.287 0.181 0.000 0.863 110 K CB 1.272 33.891 32.500 0.198 0.000 1.326 110 K HN 0.273 nan 8.250 nan 0.000 0.460 111 T N -2.617 112.020 114.554 0.139 0.000 3.374 111 T HA 0.205 4.556 4.350 0.001 0.000 0.267 111 T C 0.428 175.207 174.700 0.132 0.000 0.996 111 T CA -0.586 61.596 62.100 0.137 0.000 0.977 111 T CB -1.105 67.822 68.868 0.098 0.000 1.149 111 T HN 0.385 nan 8.240 nan 0.000 0.517 112 C N 3.632 123.017 119.300 0.142 0.000 2.611 112 C HA 0.471 4.931 4.460 0.001 0.000 0.416 112 C C 1.678 176.733 174.990 0.108 0.000 1.366 112 C CA -0.448 58.636 59.018 0.110 0.000 1.761 112 C CB -0.636 27.171 27.740 0.111 0.000 2.619 112 C HN 0.895 nan 8.230 nan 0.000 0.606 113 S N 3.579 119.324 115.700 0.073 0.000 2.608 113 S HA 0.184 4.655 4.470 0.001 0.000 0.261 113 S C -1.747 172.869 174.600 0.026 0.000 1.314 113 S CA -0.686 57.549 58.200 0.057 0.000 0.992 113 S CB 0.230 63.452 63.200 0.036 0.000 0.935 113 S HN 0.566 nan 8.310 nan 0.000 0.564 114 P HA -0.084 nan 4.420 nan 0.000 0.215 114 P C 0.707 177.962 177.300 -0.076 0.000 1.157 114 P CA 1.350 64.453 63.100 0.005 0.000 0.874 114 P CB -0.069 31.635 31.700 0.006 0.000 0.790 115 D N -0.833 119.514 120.400 -0.089 0.000 2.149 115 D HA -0.107 4.533 4.640 0.001 0.000 0.201 115 D C 1.883 178.108 176.300 -0.126 0.000 0.972 115 D CA 0.912 54.827 54.000 -0.143 0.000 0.835 115 D CB -0.461 40.280 40.800 -0.099 0.000 0.966 115 D HN 0.313 nan 8.370 nan 0.000 0.476 116 E N 0.776 120.939 120.200 -0.061 0.000 2.077 116 E HA -0.136 4.214 4.350 0.001 0.000 0.193 116 E C 2.067 178.648 176.600 -0.032 0.000 0.989 116 E CA 1.039 57.417 56.400 -0.036 0.000 0.800 116 E CB -0.015 29.685 29.700 0.001 0.000 0.746 116 E HN 0.185 nan 8.360 nan 0.000 0.452 117 A N 1.340 124.159 122.820 -0.001 0.000 1.930 117 A HA -0.172 4.148 4.320 0.001 0.000 0.217 117 A C 2.018 179.590 177.584 -0.020 0.000 1.175 117 A CA 1.073 53.157 52.037 0.079 0.000 0.627 117 A CB -0.338 18.805 19.000 0.239 0.000 0.815 117 A HN 0.071 nan 8.150 nan 0.000 0.443 118 R N -0.536 119.718 120.500 -0.410 0.000 2.096 118 R HA -0.200 4.140 4.340 0.001 0.000 0.240 118 R C 2.402 178.549 176.300 -0.255 0.000 1.139 118 R CA 1.476 57.182 56.100 -0.657 0.000 0.952 118 R CB -0.486 29.361 30.300 -0.756 0.000 0.854 118 R HN 0.528 nan 8.270 nan 0.000 0.436 119 A N 0.747 123.467 122.820 -0.167 0.000 1.969 119 A HA -0.117 4.203 4.320 0.001 0.000 0.218 119 A C 2.028 179.574 177.584 -0.063 0.000 1.169 119 A CA 0.834 52.813 52.037 -0.097 0.000 0.635 119 A CB -0.273 18.680 19.000 -0.078 0.000 0.810 119 A HN 0.237 nan 8.150 nan 0.000 0.445 120 L N -0.291 120.901 121.223 -0.051 0.000 2.044 120 L HA -0.053 4.287 4.340 0.001 0.000 0.205 120 L C 2.031 178.874 176.870 -0.044 0.000 1.075 120 L CA 1.569 56.372 54.840 -0.062 0.000 0.747 120 L CB -0.323 41.703 42.059 -0.055 0.000 0.903 120 L HN 0.286 nan 8.230 nan 0.000 0.435 121 I N 0.178 120.774 120.570 0.043 0.000 2.252 121 I HA -0.179 3.991 4.170 0.001 0.000 0.245 121 I C 2.729 178.890 176.117 0.074 0.000 1.102 121 I CA 1.292 62.656 61.300 0.107 0.000 1.385 121 I CB -2.057 36.103 38.000 0.266 0.000 1.064 121 I HN 0.332 nan 8.210 nan 0.000 0.414 122 A N 0.652 123.495 122.820 0.038 0.000 1.873 122 A HA -0.275 4.045 4.320 0.001 0.000 0.218 122 A C 2.341 179.931 177.584 0.009 0.000 1.193 122 A CA 2.065 54.120 52.037 0.030 0.000 0.629 122 A CB -0.807 18.187 19.000 -0.010 0.000 0.826 122 A HN 0.429 nan 8.150 nan 0.000 0.447 123 E N 0.111 120.303 120.200 -0.015 0.000 2.086 123 E HA -0.253 4.098 4.350 0.001 0.000 0.200 123 E C 1.907 178.499 176.600 -0.013 0.000 1.012 123 E CA 1.980 58.366 56.400 -0.023 0.000 0.812 123 E CB -0.201 29.473 29.700 -0.044 0.000 0.743 123 E HN 0.681 nan 8.360 nan 0.000 0.453 124 K N -0.372 120.023 120.400 -0.007 0.000 2.296 124 K HA 0.053 4.374 4.320 0.001 0.000 0.200 124 K C 1.060 177.686 176.600 0.044 0.000 1.048 124 K CA 0.421 56.717 56.287 0.016 0.000 0.966 124 K CB 0.014 32.523 32.500 0.016 0.000 0.754 124 K HN 0.055 nan 8.250 nan 0.000 0.466 125 G N 0.792 109.618 108.800 0.044 0.000 2.594 125 G HA2 -0.112 3.849 3.960 0.001 0.000 0.243 125 G HA3 -0.112 3.849 3.960 0.001 0.000 0.243 125 G C -0.037 174.856 174.900 -0.012 0.000 1.229 125 G CA -0.326 44.791 45.100 0.028 0.000 0.843 125 G HN 0.014 nan 8.290 nan 0.000 0.578 126 D N -0.508 119.864 120.400 -0.046 0.000 2.087 126 D HA -0.083 4.558 4.640 0.001 0.000 0.203 126 D C 2.167 178.425 176.300 -0.071 0.000 0.976 126 D CA 1.951 55.917 54.000 -0.057 0.000 0.865 126 D CB 0.074 40.827 40.800 -0.078 0.000 1.005 126 D HN 0.399 nan 8.370 nan 0.000 0.449 127 S N -2.380 113.253 115.700 -0.111 0.000 2.378 127 S HA -0.232 4.239 4.470 0.001 0.000 0.240 127 S C 0.823 175.372 174.600 -0.085 0.000 1.229 127 S CA 1.485 59.620 58.200 -0.109 0.000 1.607 127 S CB -1.813 61.337 63.200 -0.083 0.000 2.074 127 S HN 0.461 nan 8.310 nan 0.000 0.620 135 F N 1.253 121.157 119.950 -0.078 0.000 2.060 135 F HA 0.156 4.683 4.527 0.001 0.000 0.295 135 F C 2.505 178.200 175.800 -0.175 0.000 1.120 135 F CA 1.872 59.823 58.000 -0.083 0.000 1.205 135 F CB 0.087 39.079 39.000 -0.013 0.000 0.986 135 F HN 0.887 nan 8.300 nan 0.000 0.470 136 E N -0.018 120.267 120.200 0.142 0.000 2.265 136 E HA -0.246 4.105 4.350 0.001 0.000 0.196 136 E C 1.915 178.366 176.600 -0.248 0.000 0.996 136 E CA 1.284 57.590 56.400 -0.157 0.000 0.832 136 E CB -0.053 29.619 29.700 -0.046 0.000 0.756 136 E HN 0.566 nan 8.360 nan 0.000 0.491 137 E N -0.128 119.988 120.200 -0.139 0.000 2.033 137 E HA -0.215 4.136 4.350 0.001 0.000 0.189 137 E C 2.065 178.548 176.600 -0.194 0.000 0.979 137 E CA 1.082 57.392 56.400 -0.151 0.000 0.802 137 E CB 0.030 29.666 29.700 -0.106 0.000 0.763 137 E HN 0.143 nan 8.360 nan 0.000 0.449 138 Q N 0.731 120.416 119.800 -0.191 0.000 2.119 138 Q HA -0.128 4.212 4.340 0.001 0.000 0.201 138 Q C 1.818 177.699 176.000 -0.198 0.000 0.972 138 Q CA 1.761 57.452 55.803 -0.186 0.000 0.847 138 Q CB -0.184 28.448 28.738 -0.177 0.000 0.903 138 Q HN 0.225 nan 8.270 nan 0.000 0.433 139 A N 0.526 123.158 122.820 -0.313 0.000 1.858 139 A HA -0.137 4.184 4.320 0.001 0.000 0.216 139 A C 2.112 179.557 177.584 -0.231 0.000 1.190 139 A CA 1.560 53.386 52.037 -0.351 0.000 0.617 139 A CB -0.887 17.796 19.000 -0.529 0.000 0.827 139 A HN 0.465 nan 8.150 nan 0.000 0.443 140 L N -1.094 119.958 121.223 -0.284 0.000 2.093 140 L HA -0.165 4.176 4.340 0.001 0.000 0.208 140 L C 2.768 179.574 176.870 -0.106 0.000 1.085 140 L CA 1.675 56.424 54.840 -0.151 0.000 0.755 140 L CB -0.442 41.529 42.059 -0.147 0.000 0.904 140 L HN 0.458 nan 8.230 nan 0.000 0.435 141 R N 0.081 120.481 120.500 -0.167 0.000 2.075 141 R HA -0.158 4.182 4.340 0.001 0.000 0.232 141 R C 1.960 178.160 176.300 -0.166 0.000 1.126 141 R CA 1.857 57.822 56.100 -0.225 0.000 0.963 141 R CB -0.488 29.585 30.300 -0.378 0.000 0.858 141 R HN 0.110 nan 8.270 nan 0.000 0.435 142 F N -0.306 119.577 119.950 -0.111 0.000 2.530 142 F HA 0.233 4.761 4.527 0.001 0.000 0.292 142 F C 1.787 177.556 175.800 -0.051 0.000 1.109 142 F CA 0.511 58.458 58.000 -0.089 0.000 1.450 142 F CB 0.264 39.190 39.000 -0.123 0.000 1.114 142 F HN 0.200 nan 8.300 nan 0.000 0.560 143 I N -3.912 116.737 120.570 0.130 0.000 4.557 143 I HA 0.578 4.748 4.170 0.001 0.000 0.333 143 I C 0.653 176.851 176.117 0.136 0.000 1.332 143 I CA 0.271 61.634 61.300 0.106 0.000 1.240 143 I CB 0.384 38.398 38.000 0.023 0.000 1.312 143 I HN 0.031 nan 8.210 nan 0.000 0.457 144 G N 2.601 111.467 108.800 0.110 0.000 2.712 144 G HA2 -0.238 3.722 3.960 0.001 0.000 0.686 144 G HA3 -0.238 3.722 3.960 0.001 0.000 0.686 144 G C 0.157 175.181 174.900 0.206 0.000 1.321 144 G CA 0.127 45.311 45.100 0.140 0.000 0.813 144 G HN 0.374 nan 8.290 nan 0.000 0.599 145 K N 0.131 120.656 120.400 0.208 0.000 2.044 145 K HA -0.169 4.152 4.320 0.001 0.000 0.210 145 K C 2.319 179.083 176.600 0.274 0.000 1.049 145 K CA 2.413 58.860 56.287 0.266 0.000 0.927 145 K CB -0.171 32.447 32.500 0.197 0.000 0.713 145 K HN 0.686 nan 8.250 nan 0.000 0.443 146 E N 0.408 120.778 120.200 0.284 0.000 2.031 146 E HA -0.185 4.165 4.350 0.001 0.000 0.193 146 E C 2.161 178.867 176.600 0.176 0.000 0.994 146 E CA 1.347 57.938 56.400 0.319 0.000 0.800 146 E CB -0.074 29.950 29.700 0.539 0.000 0.752 146 E HN 0.251 nan 8.360 nan 0.000 0.447 147 L N 0.140 121.428 121.223 0.108 0.000 2.017 147 L HA -0.210 4.130 4.340 0.001 0.000 0.208 147 L C 2.614 179.631 176.870 0.244 0.000 1.073 147 L CA 1.296 56.119 54.840 -0.029 0.000 0.745 147 L CB -0.540 41.559 42.059 0.067 0.000 0.894 147 L HN 0.243 nan 8.230 nan 0.000 0.432 148 Y N 1.252 121.655 120.300 0.172 0.000 2.128 148 Y HA -0.292 4.259 4.550 0.001 0.000 0.284 148 Y C 2.368 178.417 175.900 0.248 0.000 1.154 148 Y CA 1.841 60.075 58.100 0.223 0.000 1.149 148 Y CB -0.337 38.182 38.460 0.098 0.000 0.976 148 Y HN 0.213 nan 8.280 nan 0.000 0.505 149 E N -0.117 119.980 120.200 -0.173 0.000 2.152 149 E HA -0.068 4.282 4.350 0.001 0.000 0.192 149 E C 2.317 178.799 176.600 -0.196 0.000 0.983 149 E CA 0.673 56.893 56.400 -0.301 0.000 0.818 149 E CB -0.202 29.431 29.700 -0.111 0.000 0.758 149 E HN 0.588 nan 8.360 nan 0.000 0.467 150 A N 0.522 123.227 122.820 -0.192 0.000 1.854 150 A HA -0.075 4.246 4.320 0.001 0.000 0.214 150 A C 1.681 178.953 177.584 -0.520 0.000 1.192 150 A CA 1.038 52.825 52.037 -0.418 0.000 0.611 150 A CB -0.438 18.156 19.000 -0.677 0.000 0.832 150 A HN 0.187 nan 8.150 nan 0.000 0.442 151 F N -3.240 116.605 119.950 -0.174 0.000 2.678 151 F HA 0.286 4.813 4.527 0.001 0.000 0.291 151 F C 1.522 177.098 175.800 -0.373 0.000 1.123 151 F CA 0.146 57.944 58.000 -0.336 0.000 1.395 151 F CB 0.349 39.018 39.000 -0.551 0.000 1.121 151 F HN 0.173 nan 8.300 nan 0.000 0.592 152 F N -0.611 119.408 119.950 0.114 0.000 2.619 152 F HA 0.207 4.734 4.527 0.001 0.000 0.281 152 F C 2.125 177.972 175.800 0.078 0.000 1.065 152 F CA 0.119 58.247 58.000 0.213 0.000 1.304 152 F CB -0.202 39.076 39.000 0.464 0.000 1.059 152 F HN -0.368 nan 8.300 nan 0.000 0.648 153 K N 0.727 121.114 120.400 -0.022 0.000 1.991 153 K HA -0.033 4.288 4.320 0.001 0.000 0.207 153 K C 2.335 178.902 176.600 -0.054 0.000 1.045 153 K CA 1.422 57.590 56.287 -0.199 0.000 0.937 153 K CB -0.761 31.356 32.500 -0.639 0.000 0.720 153 K HN 0.270 nan 8.250 nan 0.000 0.438 154 G N 0.128 108.897 108.800 -0.051 0.000 2.476 154 G HA2 -0.318 3.642 3.960 0.001 0.000 0.218 154 G HA3 -0.318 3.642 3.960 0.001 0.000 0.218 154 G C 1.448 176.369 174.900 0.035 0.000 1.164 154 G CA 1.138 46.231 45.100 -0.010 0.000 0.768 154 G HN 0.449 nan 8.290 nan 0.000 0.560 155 Y N 1.580 121.855 120.300 -0.041 0.000 2.200 155 Y HA -0.082 4.468 4.550 0.001 0.000 0.290 155 Y C 3.189 179.071 175.900 -0.031 0.000 1.137 155 Y CA 2.064 60.143 58.100 -0.036 0.000 1.163 155 Y CB -0.291 38.150 38.460 -0.033 0.000 0.988 155 Y HN 0.195 nan 8.280 nan 0.000 0.518 156 T N 1.048 115.698 114.554 0.160 0.000 2.684 156 T HA -0.232 4.118 4.350 0.001 0.000 0.267 156 T C 1.952 176.673 174.700 0.035 0.000 1.036 156 T CA 2.106 64.268 62.100 0.104 0.000 1.148 156 T CB -0.501 68.314 68.868 -0.088 0.000 0.863 156 T HN 0.326 nan 8.240 nan 0.000 0.436 157 I N 0.459 121.024 120.570 -0.009 0.000 2.208 157 I HA -0.208 3.962 4.170 0.001 0.000 0.245 157 I C 2.548 178.630 176.117 -0.058 0.000 1.097 157 I CA 1.460 62.753 61.300 -0.011 0.000 1.363 157 I CB -0.212 37.779 38.000 -0.015 0.000 1.051 157 I HN 0.181 nan 8.210 nan 0.000 0.413 158 K N -0.018 120.302 120.400 -0.133 0.000 2.103 158 K HA -0.230 4.090 4.320 0.001 0.000 0.204 158 K C 2.129 178.542 176.600 -0.312 0.000 1.052 158 K CA 1.282 57.450 56.287 -0.199 0.000 0.945 158 K CB -0.079 32.275 32.500 -0.244 0.000 0.722 158 K HN 0.194 nan 8.250 nan 0.000 0.443 159 Q N -0.484 119.026 119.800 -0.483 0.000 2.083 159 Q HA -0.128 4.213 4.340 0.001 0.000 0.198 159 Q C 1.116 176.636 176.000 -0.801 0.000 0.969 159 Q CA 1.596 56.943 55.803 -0.760 0.000 0.838 159 Q CB -0.028 28.114 28.738 -0.992 0.000 0.900 159 Q HN 0.370 nan 8.270 nan 0.000 0.436 160 W N -1.072 120.155 121.300 -0.122 0.000 3.013 160 W HA 0.422 5.082 4.660 0.001 0.000 0.280 160 W C 0.983 177.486 176.519 -0.027 0.000 1.249 160 W CA 0.113 57.421 57.345 -0.062 0.000 1.577 160 W CB 0.533 29.955 29.460 -0.063 0.000 1.057 160 W HN 0.274 nan 8.180 nan 0.000 0.613 161 G N 1.268 110.135 108.800 0.111 0.000 2.160 161 G HA2 -0.286 3.675 3.960 0.001 0.000 0.244 161 G HA3 -0.286 3.675 3.960 0.001 0.000 0.244 161 G C -0.263 174.692 174.900 0.093 0.000 1.022 161 G CA 0.175 45.321 45.100 0.077 0.000 0.741 161 G HN 0.191 nan 8.290 nan 0.000 0.508 162 M N -0.538 119.125 119.600 0.106 0.000 2.520 162 M HA 0.358 4.838 4.480 0.001 0.000 0.283 162 M C -0.235 176.094 176.300 0.048 0.000 1.237 162 M CA -0.968 54.377 55.300 0.076 0.000 0.885 162 M CB 1.846 34.496 32.600 0.083 0.000 1.727 162 M HN 0.033 nan 8.290 nan 0.000 0.468 163 Q N 1.350 121.171 119.800 0.036 0.000 2.392 163 Q HA 0.146 4.487 4.340 0.001 0.000 0.262 163 Q C -1.877 174.132 176.000 0.015 0.000 1.003 163 Q CA -1.064 54.758 55.803 0.032 0.000 0.888 163 Q CB 0.378 29.142 28.738 0.044 0.000 1.260 163 Q HN 0.324 nan 8.270 nan 0.000 0.435 164 P HA -0.107 nan 4.420 nan 0.000 0.225 164 P C 1.158 178.499 177.300 0.069 0.000 1.156 164 P CA 1.107 64.189 63.100 -0.030 0.000 0.787 164 P CB 0.151 31.870 31.700 0.032 0.000 0.802 165 S N -0.248 115.498 115.700 0.078 0.000 2.528 165 S HA -0.164 4.307 4.470 0.001 0.000 0.244 165 S C 1.182 175.805 174.600 0.039 0.000 0.982 165 S CA 1.008 59.241 58.200 0.056 0.000 0.953 165 S CB -1.042 62.190 63.200 0.053 0.000 0.754 165 S HN 0.332 nan 8.310 nan 0.000 0.529 166 E N 0.279 120.499 120.200 0.034 0.000 2.558 166 E HA 0.420 4.771 4.350 0.001 0.000 0.205 166 E C -0.450 176.157 176.600 0.013 0.000 1.006 166 E CA -0.148 56.265 56.400 0.021 0.000 0.961 166 E CB 0.330 30.042 29.700 0.020 0.000 1.044 166 E HN 0.474 nan 8.360 nan 0.000 0.465 167 L N 1.527 122.770 121.223 0.032 0.000 2.376 167 L HA 0.466 4.806 4.340 0.001 0.000 0.258 167 L C -2.545 174.362 176.870 0.061 0.000 1.013 167 L CA -2.523 52.333 54.840 0.027 0.000 0.822 167 L CB 2.709 44.772 42.059 0.008 0.000 1.388 167 L HN -0.160 nan 8.230 nan 0.000 0.413 168 P HA 0.120 nan 4.420 nan 0.000 0.278 168 P C 0.039 177.332 177.300 -0.012 0.000 1.238 168 P CA -0.330 62.770 63.100 -0.001 0.000 0.794 168 P CB 1.485 33.166 31.700 -0.031 0.000 0.955 169 A N 3.126 125.917 122.820 -0.048 0.000 1.958 169 A HA -0.169 4.151 4.320 0.001 0.000 0.221 169 A C 1.377 178.882 177.584 -0.131 0.000 1.178 169 A CA 1.968 53.944 52.037 -0.102 0.000 0.642 169 A CB -1.671 17.283 19.000 -0.076 0.000 0.816 169 A HN 0.768 nan 8.150 nan 0.000 0.453 170 S N -2.007 113.644 115.700 -0.083 0.000 2.592 170 S HA 0.330 4.801 4.470 0.001 0.000 0.256 170 S C 1.000 175.547 174.600 -0.088 0.000 1.369 170 S CA 0.485 58.639 58.200 -0.077 0.000 0.984 170 S CB 0.507 63.677 63.200 -0.050 0.000 0.919 170 S HN 1.108 nan 8.310 nan 0.000 0.576 171 I N -2.721 117.814 120.570 -0.059 0.000 4.572 171 I HA -0.282 3.888 4.170 0.001 0.000 0.049 171 I C 1.425 177.515 176.117 -0.044 0.000 0.618 171 I CA 1.229 62.523 61.300 -0.009 0.000 0.928 171 I CB -1.352 36.690 38.000 0.069 0.000 0.840 171 I HN 0.608 nan 8.210 nan 0.000 0.160 172 L N 1.401 122.488 121.223 -0.228 0.000 2.095 172 L HA 0.004 4.345 4.340 0.001 0.000 0.204 172 L C 2.242 178.979 176.870 -0.221 0.000 1.080 172 L CA 2.572 57.214 54.840 -0.330 0.000 0.759 172 L CB -0.729 40.842 42.059 -0.814 0.000 0.914 172 L HN 0.258 nan 8.230 nan 0.000 0.439 173 K N -0.147 120.139 120.400 -0.190 0.000 2.160 173 K HA -0.142 4.179 4.320 0.001 0.000 0.206 173 K C 2.116 178.648 176.600 -0.112 0.000 1.047 173 K CA 1.401 57.608 56.287 -0.133 0.000 0.930 173 K CB -0.111 32.336 32.500 -0.088 0.000 0.720 173 K HN 0.284 nan 8.250 nan 0.000 0.450 174 R N -0.486 119.962 120.500 -0.085 0.000 2.307 174 R HA 0.071 4.412 4.340 0.001 0.000 0.199 174 R C -0.074 176.180 176.300 -0.076 0.000 1.000 174 R CA 0.464 56.529 56.100 -0.059 0.000 1.023 174 R CB 0.132 30.422 30.300 -0.017 0.000 0.908 174 R HN 0.142 nan 8.270 nan 0.000 0.473 175 L N 2.420 123.588 121.223 -0.093 0.000 2.556 175 L HA 0.316 4.657 4.340 0.001 0.000 0.243 175 L C -2.261 174.520 176.870 -0.148 0.000 1.331 175 L CA -1.765 53.010 54.840 -0.108 0.000 0.927 175 L CB 1.550 43.594 42.059 -0.025 0.000 1.219 175 L HN -0.156 nan 8.230 nan 0.000 0.490 176 P HA 0.096 nan 4.420 nan 0.000 0.275 176 P C 0.132 177.268 177.300 -0.274 0.000 1.228 176 P CA -0.178 62.782 63.100 -0.233 0.000 0.786 176 P CB 1.372 32.943 31.700 -0.215 0.000 0.927 177 V N 4.261 123.972 119.914 -0.339 0.000 2.681 177 V HA -0.094 4.026 4.120 0.001 0.000 0.306 177 V C 1.384 177.076 176.094 -0.671 0.000 1.077 177 V CA 0.684 62.666 62.300 -0.531 0.000 1.224 177 V CB -0.763 30.642 31.823 -0.697 0.000 0.879 177 V HN 0.466 nan 8.190 nan 0.000 0.494 178 R N 4.293 124.436 120.500 -0.596 0.000 2.207 178 R HA 0.342 4.682 4.340 0.001 0.000 0.334 178 R C -0.684 175.289 176.300 -0.544 0.000 1.013 178 R CA -0.296 55.530 56.100 -0.457 0.000 0.858 178 R CB 0.721 30.846 30.300 -0.292 0.000 1.094 178 R HN 0.612 nan 8.270 nan 0.000 0.457 179 F N 3.749 123.611 119.950 -0.148 0.000 2.871 179 F HA 0.127 4.654 4.527 0.000 0.000 0.317 179 F C 0.373 176.053 175.800 -0.199 0.000 1.193 179 F CA -0.487 57.415 58.000 -0.163 0.000 1.311 179 F CB -0.298 38.628 39.000 -0.124 0.000 1.380 179 F HN 0.552 nan 8.300 nan 0.000 0.557 180 N N -2.066 116.530 118.700 -0.173 0.000 3.243 180 N HA 0.167 4.907 4.740 0.001 0.000 0.280 180 N C -0.781 174.553 175.510 -0.293 0.000 1.545 180 N CA -0.991 51.935 53.050 -0.207 0.000 0.854 180 N CB 0.426 38.877 38.487 -0.061 0.000 1.612 180 N HN 0.001 nan 8.380 nan 0.000 0.577 181 Y N -1.251 119.043 120.300 -0.009 0.000 2.532 181 Y HA 0.230 4.781 4.550 0.002 0.000 0.283 181 Y C 0.047 175.936 175.900 -0.019 0.000 1.181 181 Y CA -0.476 57.617 58.100 -0.013 0.000 1.256 181 Y CB 0.190 38.631 38.460 -0.032 0.000 1.112 181 Y HN 0.522 nan 8.280 nan 0.000 0.521 182 D N 1.445 121.882 120.400 0.060 0.000 2.325 182 D HA -0.028 4.613 4.640 0.001 0.000 0.251 182 D C 0.231 176.529 176.300 -0.003 0.000 1.196 182 D CA -0.065 53.951 54.000 0.026 0.000 0.866 182 D CB 0.680 41.474 40.800 -0.010 0.000 1.101 182 D HN 0.356 nan 8.370 nan 0.000 0.476 183 D N 1.954 122.365 120.400 0.018 0.000 2.462 183 D HA -0.030 4.610 4.640 0.001 0.000 0.221 183 D C 0.077 176.374 176.300 -0.005 0.000 1.173 183 D CA -0.586 53.413 54.000 -0.001 0.000 0.831 183 D CB -0.531 40.291 40.800 0.037 0.000 1.001 183 D HN 0.137 nan 8.370 nan 0.000 0.499 184 N N 0.897 119.593 118.700 -0.006 0.000 2.440 184 N HA -0.129 4.612 4.740 0.001 0.000 0.265 184 N C 0.373 175.857 175.510 -0.042 0.000 1.239 184 N CA -0.139 52.922 53.050 0.017 0.000 0.909 184 N CB 0.247 38.759 38.487 0.042 0.000 1.066 184 N HN 0.038 nan 8.380 nan 0.000 0.474 185 Y N 3.788 123.963 120.300 -0.209 0.000 2.274 185 Y HA 0.007 4.557 4.550 0.000 0.000 0.290 185 Y C -0.021 175.490 175.900 -0.648 0.000 1.145 185 Y CA 1.409 59.210 58.100 -0.499 0.000 1.203 185 Y CB 0.085 38.091 38.460 -0.757 0.000 0.984 185 Y HN 0.483 nan 8.280 nan 0.000 0.533 186 F N -0.353 119.647 119.950 0.083 0.000 2.467 186 F HA 0.298 4.826 4.527 0.001 0.000 0.336 186 F C 0.889 176.748 175.800 0.099 0.000 1.123 186 F CA -0.922 57.112 58.000 0.056 0.000 0.964 186 F CB 0.783 39.779 39.000 -0.007 0.000 1.136 186 F HN -0.260 nan 8.300 nan 0.000 0.447 187 N N 1.324 120.155 118.700 0.217 0.000 2.434 187 N HA -0.024 4.716 4.740 0.001 0.000 0.196 187 N C -0.271 175.246 175.510 0.011 0.000 1.183 187 N CA 0.183 53.259 53.050 0.043 0.000 0.849 187 N CB -0.364 38.069 38.487 -0.089 0.000 0.992 187 N HN 0.584 nan 8.380 nan 0.000 0.460 188 H N 0.068 119.181 119.070 0.071 0.000 2.562 188 H HA 0.104 4.660 4.556 0.001 0.000 0.352 188 H C 1.343 176.635 175.328 -0.060 0.000 1.125 188 H CA -0.091 55.981 56.048 0.040 0.000 1.379 188 H CB 1.523 31.362 29.762 0.128 0.000 1.464 188 H HN -0.105 nan 8.280 nan 0.000 0.563 189 K N 1.653 122.008 120.400 -0.075 0.000 2.020 189 K HA -0.077 4.243 4.320 0.001 0.000 0.212 189 K C -0.412 175.803 176.600 -0.641 0.000 1.050 189 K CA 1.308 57.334 56.287 -0.435 0.000 0.929 189 K CB 0.122 32.204 32.500 -0.697 0.000 0.714 189 K HN 0.391 nan 8.250 nan 0.000 0.443 190 F N 0.540 120.360 119.950 -0.216 0.000 2.436 190 F HA 0.361 4.889 4.527 0.001 0.000 0.340 190 F C -0.166 175.464 175.800 -0.283 0.000 1.113 190 F CA -0.625 57.003 58.000 -0.620 0.000 1.022 190 F CB 1.870 40.112 39.000 -1.263 0.000 1.128 190 F HN 0.024 nan 8.300 nan 0.000 0.466 191 Q N 2.311 122.118 119.800 0.013 0.000 2.320 191 Q HA 0.691 5.031 4.340 0.001 0.000 0.272 191 Q C -1.084 175.243 176.000 0.546 0.000 1.023 191 Q CA -0.634 55.380 55.803 0.351 0.000 0.855 191 Q CB 2.625 31.567 28.738 0.340 0.000 1.367 191 Q HN 0.952 nan 8.270 nan 0.000 0.406 192 G N 2.070 111.290 108.800 0.700 0.000 2.430 192 G HA2 0.504 4.464 3.960 0.001 0.000 0.300 192 G HA3 0.504 4.464 3.960 0.001 0.000 0.300 192 G C -1.729 173.474 174.900 0.505 0.000 1.330 192 G CA -0.681 44.800 45.100 0.635 0.000 0.813 192 G HN 0.377 nan 8.290 nan 0.000 0.487 193 M N 1.276 121.083 119.600 0.344 0.000 2.457 193 M HA 0.424 4.904 4.480 0.001 0.000 0.300 193 M C -2.758 173.540 176.300 -0.003 0.000 1.141 193 M CA -2.223 53.203 55.300 0.209 0.000 0.901 193 M CB 2.082 34.904 32.600 0.369 0.000 1.687 193 M HN 0.302 nan 8.290 nan 0.000 0.449 194 P HA 0.210 nan 4.420 nan 0.000 0.280 194 P C 0.115 177.335 177.300 -0.135 0.000 1.244 194 P CA -0.161 62.776 63.100 -0.272 0.000 0.784 194 P CB 1.407 32.860 31.700 -0.411 0.000 0.913 195 K N 2.184 122.453 120.400 -0.218 0.000 2.057 195 K HA -0.102 4.218 4.320 0.001 0.000 0.207 195 K C 0.686 177.376 176.600 0.149 0.000 1.049 195 K CA 1.592 57.777 56.287 -0.169 0.000 0.931 195 K CB -0.194 32.111 32.500 -0.325 0.000 0.714 195 K HN 0.437 nan 8.250 nan 0.000 0.440 196 C N 0.961 120.271 119.300 0.017 0.000 2.693 196 C HA 0.403 4.863 4.460 0.001 0.000 0.286 196 C C 0.560 175.544 174.990 -0.011 0.000 1.277 196 C CA -0.172 58.867 59.018 0.035 0.000 1.705 196 C CB -1.014 26.723 27.740 -0.005 0.000 1.879 196 C HN 0.744 nan 8.230 nan 0.000 0.607 197 G N -0.357 108.404 108.800 -0.064 0.000 2.699 197 G HA2 -0.211 3.750 3.960 0.001 0.000 0.686 197 G HA3 -0.211 3.750 3.960 0.001 0.000 0.686 197 G C -0.211 174.555 174.900 -0.223 0.000 1.301 197 G CA -0.454 44.550 45.100 -0.159 0.000 0.816 197 G HN 0.294 nan 8.290 nan 0.000 0.595 198 Y N 0.376 120.640 120.300 -0.059 0.000 2.293 198 Y HA -0.074 4.476 4.550 0.001 0.000 0.291 198 Y C 3.327 179.166 175.900 -0.102 0.000 1.137 198 Y CA 2.127 60.202 58.100 -0.042 0.000 1.202 198 Y CB -0.300 38.134 38.460 -0.043 0.000 0.990 198 Y HN 0.643 nan 8.280 nan 0.000 0.537 199 T N -0.242 114.319 114.554 0.013 0.000 2.708 199 T HA -0.200 4.150 4.350 0.001 0.000 0.266 199 T C 1.832 176.527 174.700 -0.009 0.000 1.037 199 T CA 1.448 63.546 62.100 -0.002 0.000 1.146 199 T CB -0.232 68.601 68.868 -0.059 0.000 0.865 199 T HN 0.291 nan 8.240 nan 0.000 0.435 200 Q N 0.633 120.418 119.800 -0.025 0.000 2.096 200 Q HA -0.040 4.301 4.340 0.001 0.000 0.204 200 Q C 2.282 178.270 176.000 -0.020 0.000 0.982 200 Q CA 1.135 56.925 55.803 -0.021 0.000 0.850 200 Q CB -0.614 28.107 28.738 -0.028 0.000 0.901 200 Q HN 0.547 nan 8.270 nan 0.000 0.422 201 M N -0.112 119.476 119.600 -0.020 0.000 2.159 201 M HA -0.157 4.324 4.480 0.001 0.000 0.263 201 M C 1.766 178.054 176.300 -0.019 0.000 1.063 201 M CA 1.429 56.734 55.300 0.009 0.000 1.110 201 M CB 0.024 32.661 32.600 0.062 0.000 1.374 201 M HN 0.119 nan 8.290 nan 0.000 0.411 202 I N -0.088 120.438 120.570 -0.073 0.000 2.584 202 I HA -0.216 3.955 4.170 0.001 0.000 0.255 202 I C 2.370 178.428 176.117 -0.099 0.000 1.145 202 I CA 0.789 61.993 61.300 -0.161 0.000 1.462 202 I CB -0.334 37.477 38.000 -0.314 0.000 1.102 202 I HN 0.308 nan 8.210 nan 0.000 0.433 203 K N 0.604 120.974 120.400 -0.050 0.000 2.063 203 K HA -0.241 4.080 4.320 0.001 0.000 0.208 203 K C 2.328 178.919 176.600 -0.014 0.000 1.048 203 K CA 1.919 58.193 56.287 -0.021 0.000 0.928 203 K CB -0.132 32.368 32.500 0.000 0.000 0.713 203 K HN 0.193 nan 8.250 nan 0.000 0.442 204 S N 0.259 115.955 115.700 -0.007 0.000 2.387 204 S HA -0.060 4.410 4.470 0.001 0.000 0.226 204 S C 1.903 176.489 174.600 -0.024 0.000 1.026 204 S CA 0.901 59.131 58.200 0.049 0.000 0.972 204 S CB -0.264 63.021 63.200 0.143 0.000 0.814 204 S HN 0.372 nan 8.310 nan 0.000 0.477 205 I N 1.175 121.597 120.570 -0.247 0.000 2.286 205 I HA -0.129 4.042 4.170 0.001 0.000 0.248 205 I C 1.874 177.925 176.117 -0.110 0.000 1.115 205 I CA 1.068 62.128 61.300 -0.400 0.000 1.392 205 I CB -0.243 37.566 38.000 -0.319 0.000 1.065 205 I HN 0.305 nan 8.210 nan 0.000 0.418 206 L N 0.213 121.399 121.223 -0.061 0.000 2.552 206 L HA -0.044 4.297 4.340 0.001 0.000 0.227 206 L C 0.853 177.749 176.870 0.044 0.000 1.146 206 L CA 0.101 54.935 54.840 -0.009 0.000 0.858 206 L CB -0.548 41.500 42.059 -0.018 0.000 0.969 206 L HN 0.205 nan 8.230 nan 0.000 0.451 207 N N 1.093 119.825 118.700 0.054 0.000 2.605 207 N HA 0.016 4.756 4.740 0.001 0.000 0.258 207 N C -0.935 174.649 175.510 0.122 0.000 1.156 207 N CA 0.396 53.486 53.050 0.068 0.000 1.008 207 N CB -0.239 38.275 38.487 0.045 0.000 1.354 207 N HN 0.125 nan 8.380 nan 0.000 0.509 208 H N 0.970 120.052 119.070 0.020 0.000 3.079 208 H HA 0.077 4.633 4.556 0.001 0.000 0.356 208 H C 0.184 175.526 175.328 0.022 0.000 1.221 208 H CA -0.380 55.683 56.048 0.024 0.000 1.185 208 H CB 1.525 31.307 29.762 0.033 0.000 1.882 208 H HN 0.538 nan 8.280 nan 0.000 0.543 209 E N 2.460 122.664 120.200 0.007 0.000 2.153 209 E HA -0.141 4.209 4.350 0.001 0.000 0.194 209 E C 0.056 176.775 176.600 0.197 0.000 0.988 209 E CA 0.860 57.295 56.400 0.058 0.000 0.811 209 E CB 0.252 29.914 29.700 -0.064 0.000 0.746 209 E HN 0.410 nan 8.360 nan 0.000 0.466 210 N N 0.343 119.299 118.700 0.427 0.000 2.370 210 N HA 0.111 4.851 4.740 0.001 0.000 0.198 210 N C -0.418 175.176 175.510 0.140 0.000 1.156 210 N CA 0.422 53.604 53.050 0.220 0.000 0.839 210 N CB 0.445 39.026 38.487 0.157 0.000 0.989 210 N HN 0.216 nan 8.380 nan 0.000 0.468 211 I N 0.780 121.440 120.570 0.149 0.000 2.389 211 I HA 0.195 4.366 4.170 0.001 0.000 0.288 211 I C -0.069 176.106 176.117 0.096 0.000 0.999 211 I CA -0.909 60.453 61.300 0.103 0.000 1.129 211 I CB 1.629 39.678 38.000 0.083 0.000 1.288 211 I HN -0.315 nan 8.210 nan 0.000 0.444 212 K N 5.955 126.421 120.400 0.110 0.000 2.244 212 K HA 0.605 4.926 4.320 0.001 0.000 0.260 212 K C -1.465 175.242 176.600 0.178 0.000 0.951 212 K CA -0.468 55.882 56.287 0.106 0.000 0.826 212 K CB 1.626 34.148 32.500 0.037 0.000 1.108 212 K HN 0.326 nan 8.250 nan 0.000 0.433 213 V N 4.435 124.419 119.914 0.118 0.000 2.417 213 V HA 0.424 4.545 4.120 0.001 0.000 0.291 213 V C -0.908 175.241 176.094 0.091 0.000 1.024 213 V CA -0.781 61.572 62.300 0.088 0.000 0.861 213 V CB 1.718 33.559 31.823 0.031 0.000 0.985 213 V HN 0.782 nan 8.190 nan 0.000 0.436 214 D N 4.852 125.305 120.400 0.088 0.000 2.492 214 D HA 0.546 5.187 4.640 0.001 0.000 0.248 214 D C -0.398 175.896 176.300 -0.009 0.000 1.101 214 D CA -0.218 53.821 54.000 0.066 0.000 0.840 214 D CB 2.540 43.433 40.800 0.155 0.000 1.209 214 D HN 0.284 nan 8.370 nan 0.000 0.524 215 L N 1.161 122.370 121.223 -0.023 0.000 2.448 215 L HA 0.282 4.622 4.340 0.001 0.000 0.258 215 L C 1.024 177.861 176.870 -0.055 0.000 1.104 215 L CA -0.649 54.154 54.840 -0.063 0.000 0.800 215 L CB 0.446 42.465 42.059 -0.066 0.000 1.241 215 L HN 0.404 nan 8.230 nan 0.000 0.472 216 Q N -0.151 119.600 119.800 -0.082 0.000 2.457 216 Q HA -0.230 4.110 4.340 0.001 0.000 0.283 216 Q C -0.241 175.731 176.000 -0.046 0.000 1.234 216 Q CA 0.761 56.526 55.803 -0.064 0.000 0.877 216 Q CB -1.089 27.623 28.738 -0.042 0.000 1.250 216 Q HN 0.412 nan 8.270 nan 0.000 0.481 217 R N 1.002 121.469 120.500 -0.055 0.000 2.476 217 R HA 0.219 4.559 4.340 0.001 0.000 0.305 217 R C -0.716 175.562 176.300 -0.037 0.000 0.965 217 R CA -0.560 55.517 56.100 -0.037 0.000 0.867 217 R CB 1.020 31.302 30.300 -0.029 0.000 1.176 217 R HN 0.018 nan 8.270 nan 0.000 0.447 218 E N 3.749 123.937 120.200 -0.020 0.000 2.283 218 E HA 0.022 4.372 4.350 0.001 0.000 0.278 218 E C -0.450 176.172 176.600 0.036 0.000 1.027 218 E CA -0.368 56.037 56.400 0.008 0.000 0.843 218 E CB 0.913 30.613 29.700 -0.000 0.000 1.062 218 E HN 0.372 nan 8.360 nan 0.000 0.401 219 F N 2.946 122.877 119.950 -0.031 0.000 2.563 219 F HA 0.141 4.669 4.527 0.001 0.000 0.363 219 F C -0.149 175.657 175.800 0.010 0.000 1.123 219 F CA 0.220 58.227 58.000 0.012 0.000 1.307 219 F CB 0.302 39.374 39.000 0.120 0.000 1.115 219 F HN 0.302 nan 8.300 nan 0.000 0.592 220 I N 7.421 127.423 120.570 -0.947 0.000 2.478 220 I HA 0.107 4.278 4.170 0.001 0.000 0.287 220 I C 0.777 176.231 176.117 -1.105 0.000 1.042 220 I CA -0.825 60.057 61.300 -0.696 0.000 1.067 220 I CB 2.018 39.815 38.000 -0.339 0.000 1.233 220 I HN 0.678 nan 8.210 nan 0.000 0.431 221 V N 1.031 120.487 119.914 -0.763 0.000 2.453 221 V HA -0.248 3.872 4.120 0.001 0.000 0.252 221 V C 1.386 177.319 176.094 -0.270 0.000 1.068 221 V CA 1.983 64.011 62.300 -0.453 0.000 1.070 221 V CB -0.796 30.890 31.823 -0.229 0.000 0.664 221 V HN 0.777 nan 8.190 nan 0.000 0.461 222 D N 0.605 120.869 120.400 -0.227 0.000 2.221 222 D HA -0.151 4.489 4.640 0.001 0.000 0.204 222 D C 2.125 178.382 176.300 -0.072 0.000 0.982 222 D CA 1.637 55.564 54.000 -0.122 0.000 0.857 222 D CB -0.332 40.420 40.800 -0.080 0.000 0.934 222 D HN 0.662 nan 8.370 nan 0.000 0.475 223 E N 0.205 120.362 120.200 -0.071 0.000 2.204 223 E HA -0.096 4.254 4.350 0.001 0.000 0.194 223 E C 1.965 178.709 176.600 0.240 0.000 0.989 223 E CA 0.265 56.773 56.400 0.179 0.000 0.824 223 E CB 0.040 29.825 29.700 0.142 0.000 0.756 223 E HN 0.267 nan 8.360 nan 0.000 0.477 224 R N 0.137 120.712 120.500 0.125 0.000 2.133 224 R HA -0.164 4.177 4.340 0.001 0.000 0.247 224 R C 2.504 178.882 176.300 0.130 0.000 1.151 224 R CA 1.933 58.152 56.100 0.198 0.000 0.971 224 R CB -0.587 29.791 30.300 0.130 0.000 0.866 224 R HN 0.286 nan 8.270 nan 0.000 0.447 225 T N -3.213 111.291 114.554 -0.084 0.000 3.085 225 T HA -0.055 4.296 4.350 0.001 0.000 0.263 225 T C 1.041 175.582 174.700 -0.265 0.000 1.127 225 T CA 0.866 62.853 62.100 -0.189 0.000 1.103 225 T CB -0.248 68.455 68.868 -0.275 0.000 0.921 225 T HN 0.434 nan 8.240 nan 0.000 0.510 226 H N -0.053 118.984 119.070 -0.055 0.000 2.553 226 H HA 0.311 4.867 4.556 0.001 0.000 0.269 226 H C -0.640 174.331 175.328 -0.595 0.000 1.011 226 H CA 0.144 55.996 56.048 -0.327 0.000 1.150 226 H CB -0.211 29.282 29.762 -0.449 0.000 1.339 226 H HN 0.443 nan 8.280 nan 0.000 0.604 227 Y N -0.949 119.407 120.300 0.093 0.000 2.524 227 Y HA 0.139 4.689 4.550 0.001 0.000 0.347 227 Y C 0.509 176.434 175.900 0.041 0.000 1.005 227 Y CA -1.286 56.862 58.100 0.081 0.000 1.025 227 Y CB 1.631 40.137 38.460 0.076 0.000 1.275 227 Y HN -0.023 nan 8.280 nan 0.000 0.460 228 D N -0.064 120.471 120.400 0.225 0.000 2.224 228 D HA -0.079 4.562 4.640 0.001 0.000 0.205 228 D C -0.037 176.364 176.300 0.167 0.000 0.965 228 D CA 1.684 55.786 54.000 0.171 0.000 0.852 228 D CB 0.341 41.255 40.800 0.190 0.000 0.947 228 D HN 0.570 nan 8.370 nan 0.000 0.494 229 H N -1.483 117.592 119.070 0.008 0.000 3.064 229 H HA 0.369 4.925 4.556 0.001 0.000 0.352 229 H C -1.666 173.457 175.328 -0.343 0.000 1.260 229 H CA -0.629 55.275 56.048 -0.240 0.000 1.160 229 H CB 1.784 31.271 29.762 -0.457 0.000 1.879 229 H HN -0.345 nan 8.280 nan 0.000 0.544 230 V N 3.967 123.447 119.914 -0.722 0.000 2.604 230 V HA 0.396 4.517 4.120 0.001 0.000 0.305 230 V C -0.926 174.735 176.094 -0.722 0.000 1.043 230 V CA -0.622 61.356 62.300 -0.536 0.000 0.888 230 V CB 1.425 32.993 31.823 -0.425 0.000 0.995 230 V HN 0.546 nan 8.190 nan 0.000 0.429 231 F N 3.705 123.517 119.950 -0.230 0.000 2.426 231 F HA 0.527 5.055 4.527 0.001 0.000 0.348 231 F C -0.529 175.117 175.800 -0.256 0.000 1.124 231 F CA -0.528 57.331 58.000 -0.235 0.000 1.008 231 F CB 1.422 40.306 39.000 -0.193 0.000 1.139 231 F HN 0.477 nan 8.300 nan 0.000 0.452 232 Y N 2.349 122.453 120.300 -0.326 0.000 2.328 232 Y HA 0.334 4.884 4.550 0.001 0.000 0.333 232 Y C 0.562 176.380 175.900 -0.137 0.000 0.958 232 Y CA -0.589 57.300 58.100 -0.352 0.000 1.167 232 Y CB 1.579 39.651 38.460 -0.648 0.000 1.151 232 Y HN 0.597 nan 8.280 nan 0.000 0.470 233 S N 2.348 117.829 115.700 -0.366 0.000 2.593 233 S HA 0.395 4.865 4.470 0.001 0.000 0.236 233 S C 0.632 175.061 174.600 -0.285 0.000 0.991 233 S CA -0.066 58.019 58.200 -0.192 0.000 0.963 233 S CB -0.021 63.096 63.200 -0.138 0.000 0.865 233 S HN 0.779 nan 8.310 nan 0.000 0.488 234 G N 2.113 110.514 108.800 -0.666 0.000 2.547 234 G HA2 0.569 4.529 3.960 0.001 0.000 0.291 234 G HA3 0.569 4.529 3.960 0.001 0.000 0.291 234 G C -3.051 171.878 174.900 0.048 0.000 1.211 234 G CA -2.020 42.836 45.100 -0.407 0.000 0.950 234 G HN 0.206 nan 8.290 nan 0.000 0.504 235 P HA 0.009 nan 4.420 nan 0.000 0.264 235 P C 0.913 178.288 177.300 0.126 0.000 1.193 235 P CA -0.452 62.717 63.100 0.115 0.000 0.763 235 P CB 0.983 32.722 31.700 0.065 0.000 0.810 236 L N 4.314 125.552 121.223 0.025 0.000 2.046 236 L HA -0.188 4.153 4.340 0.001 0.000 0.208 236 L C 1.735 178.399 176.870 -0.343 0.000 1.077 236 L CA 2.200 56.925 54.840 -0.192 0.000 0.747 236 L CB -1.162 40.799 42.059 -0.163 0.000 0.896 236 L HN 0.355 nan 8.230 nan 0.000 0.432 237 D N -0.256 119.842 120.400 -0.503 0.000 2.144 237 D HA -0.199 4.441 4.640 0.001 0.000 0.199 237 D C 1.943 177.781 176.300 -0.770 0.000 0.984 237 D CA 1.463 54.909 54.000 -0.924 0.000 0.834 237 D CB -0.683 39.714 40.800 -0.672 0.000 0.955 237 D HN 0.423 nan 8.370 nan 0.000 0.465 238 A N 0.133 122.503 122.820 -0.751 0.000 1.930 238 A HA -0.038 4.282 4.320 0.001 0.000 0.217 238 A C 2.104 179.409 177.584 -0.466 0.000 1.175 238 A CA 1.052 52.511 52.037 -0.962 0.000 0.627 238 A CB -1.262 17.498 19.000 -0.400 0.000 0.815 238 A HN 0.234 nan 8.150 nan 0.000 0.443 239 F N -0.395 119.291 119.950 -0.440 0.000 2.115 239 F HA -0.235 4.292 4.527 0.001 0.000 0.300 239 F C 1.412 176.874 175.800 -0.562 0.000 1.092 239 F CA 1.683 59.348 58.000 -0.558 0.000 1.245 239 F CB -0.252 38.205 39.000 -0.906 0.000 0.995 239 F HN 0.330 nan 8.300 nan 0.000 0.481 240 Y N -0.007 120.203 120.300 -0.150 0.000 2.645 240 Y HA 0.315 4.865 4.550 0.001 0.000 0.307 240 Y C 1.475 177.285 175.900 -0.150 0.000 1.151 240 Y CA 0.022 58.063 58.100 -0.098 0.000 1.291 240 Y CB 0.082 38.625 38.460 0.139 0.000 1.135 240 Y HN 0.200 nan 8.280 nan 0.000 0.523 241 G N -0.659 108.031 108.800 -0.183 0.000 2.153 241 G HA2 -0.403 3.558 3.960 0.001 0.000 0.252 241 G HA3 -0.403 3.558 3.960 0.001 0.000 0.252 241 G C 0.044 174.968 174.900 0.040 0.000 0.994 241 G CA 0.249 45.286 45.100 -0.105 0.000 0.698 241 G HN 0.569 nan 8.290 nan 0.000 0.521 242 Y N -1.788 118.575 120.300 0.104 0.000 3.721 242 Y HA -0.357 4.194 4.550 0.001 0.000 0.218 242 Y C 2.093 178.099 175.900 0.177 0.000 1.188 242 Y CA 2.011 60.212 58.100 0.167 0.000 1.607 242 Y CB -2.296 36.222 38.460 0.097 0.000 1.496 242 Y HN 0.820 nan 8.280 nan 0.000 0.626 243 Q N -0.993 118.907 119.800 0.168 0.000 2.364 243 Q HA -0.174 4.166 4.340 0.001 0.000 0.209 243 Q C 0.898 176.797 176.000 -0.168 0.000 0.977 243 Q CA 2.088 57.829 55.803 -0.104 0.000 0.885 243 Q CB -0.396 28.142 28.738 -0.333 0.000 0.941 243 Q HN 0.803 nan 8.270 nan 0.000 0.464 244 Y N 0.114 120.480 120.300 0.109 0.000 2.481 244 Y HA 0.433 4.984 4.550 0.001 0.000 0.247 244 Y C 0.915 176.863 175.900 0.081 0.000 1.151 244 Y CA -0.226 57.849 58.100 -0.041 0.000 1.238 244 Y CB 1.488 39.716 38.460 -0.387 0.000 1.179 244 Y HN 0.307 nan 8.280 nan 0.000 0.524 245 G N 1.115 110.125 108.800 0.350 0.000 2.497 245 G HA2 -0.077 3.883 3.960 0.001 0.000 0.686 245 G HA3 -0.077 3.883 3.960 0.001 0.000 0.686 245 G C -1.283 173.854 174.900 0.394 0.000 1.288 245 G CA -1.311 43.965 45.100 0.292 0.000 0.899 245 G HN 0.125 nan 8.290 nan 0.000 0.608 246 R N -0.312 120.337 120.500 0.247 0.000 2.294 246 R HA 0.527 4.868 4.340 0.001 0.000 0.319 246 R C 0.544 176.960 176.300 0.193 0.000 0.984 246 R CA -0.740 55.496 56.100 0.227 0.000 0.861 246 R CB 1.170 31.483 30.300 0.020 0.000 1.104 246 R HN 0.469 nan 8.270 nan 0.000 0.451 247 L N 2.264 123.589 121.223 0.170 0.000 2.499 247 L HA 0.086 4.427 4.340 0.001 0.000 0.273 247 L C 1.200 178.199 176.870 0.215 0.000 1.195 247 L CA 0.066 54.904 54.840 -0.003 0.000 0.882 247 L CB 0.357 42.205 42.059 -0.352 0.000 1.133 247 L HN 0.745 nan 8.230 nan 0.000 0.483 248 G N 2.914 111.826 108.800 0.187 0.000 2.378 248 G HA2 0.297 4.257 3.960 0.001 0.000 0.255 248 G HA3 0.297 4.257 3.960 0.001 0.000 0.255 248 G C -1.132 173.956 174.900 0.313 0.000 1.270 248 G CA -0.032 45.230 45.100 0.270 0.000 0.876 248 G HN 0.398 nan 8.290 nan 0.000 0.521 249 Y N 0.468 120.951 120.300 0.305 0.000 2.576 249 Y HA 0.502 5.053 4.550 0.001 0.000 0.346 249 Y C 0.674 176.751 175.900 0.296 0.000 1.018 249 Y CA -1.004 57.297 58.100 0.335 0.000 1.050 249 Y CB 1.951 40.581 38.460 0.284 0.000 1.280 249 Y HN 0.358 nan 8.280 nan 0.000 0.474 250 R N 0.850 121.657 120.500 0.511 0.000 2.404 250 R HA 0.438 4.778 4.340 0.001 0.000 0.291 250 R C -0.335 176.221 176.300 0.426 0.000 1.025 250 R CA -0.424 55.900 56.100 0.373 0.000 0.991 250 R CB 1.774 32.224 30.300 0.250 0.000 1.053 250 R HN 0.668 nan 8.270 nan 0.000 0.479 251 T N 1.485 116.217 114.554 0.296 0.000 2.938 251 T HA 0.688 5.038 4.350 0.001 0.000 0.285 251 T C -0.716 174.024 174.700 0.067 0.000 1.028 251 T CA -0.647 61.651 62.100 0.330 0.000 1.005 251 T CB 0.892 69.920 68.868 0.266 0.000 1.157 251 T HN 0.307 nan 8.240 nan 0.000 0.550 252 L N 2.221 123.338 121.223 -0.178 0.000 2.408 252 L HA 0.548 4.889 4.340 0.001 0.000 0.268 252 L C -0.983 175.562 176.870 -0.542 0.000 0.986 252 L CA -1.084 53.435 54.840 -0.535 0.000 0.820 252 L CB 2.241 43.653 42.059 -1.079 0.000 1.303 252 L HN 0.588 nan 8.230 nan 0.000 0.411 253 D N 2.342 122.510 120.400 -0.386 0.000 2.192 253 D HA 0.468 5.109 4.640 0.001 0.000 0.246 253 D C -0.993 175.151 176.300 -0.261 0.000 1.042 253 D CA 0.002 53.858 54.000 -0.240 0.000 0.847 253 D CB 2.052 42.840 40.800 -0.020 0.000 1.186 253 D HN 0.118 nan 8.370 nan 0.000 0.461 254 F N 1.075 121.157 119.950 0.220 0.000 2.426 254 F HA 0.276 4.803 4.527 0.001 0.000 0.348 254 F C 0.914 176.933 175.800 0.363 0.000 1.124 254 F CA -0.995 57.183 58.000 0.296 0.000 1.008 254 F CB 1.737 40.839 39.000 0.169 0.000 1.139 254 F HN -0.100 nan 8.300 nan 0.000 0.452 255 K N 4.946 125.688 120.400 0.571 0.000 2.264 255 K HA 0.218 4.538 4.320 0.001 0.000 0.277 255 K C -0.373 176.405 176.600 0.296 0.000 1.067 255 K CA -0.649 55.872 56.287 0.390 0.000 0.900 255 K CB 0.704 33.422 32.500 0.363 0.000 1.124 255 K HN 0.595 nan 8.250 nan 0.000 0.469 256 K N 5.082 125.568 120.400 0.143 0.000 2.298 256 K HA 0.168 4.488 4.320 0.001 0.000 0.280 256 K C -0.911 175.659 176.600 -0.050 0.000 1.032 256 K CA -0.319 55.809 56.287 -0.264 0.000 0.958 256 K CB 0.370 32.748 32.500 -0.203 0.000 0.978 256 K HN 0.498 nan 8.250 nan 0.000 0.472 257 F N 1.675 121.403 119.950 -0.369 0.000 2.643 257 F HA 0.602 5.130 4.527 0.001 0.000 0.314 257 F C -1.146 174.515 175.800 -0.231 0.000 1.096 257 F CA -1.366 56.487 58.000 -0.244 0.000 0.953 257 F CB 0.967 39.841 39.000 -0.210 0.000 1.345 257 F HN 0.169 nan 8.300 nan 0.000 0.468 258 I N 2.115 122.688 120.570 0.005 0.000 2.406 258 I HA 0.314 4.485 4.170 0.001 0.000 0.290 258 I C -1.603 174.596 176.117 0.137 0.000 0.999 258 I CA -0.860 60.412 61.300 -0.048 0.000 1.124 258 I CB 1.895 39.864 38.000 -0.052 0.000 1.289 258 I HN 0.658 nan 8.210 nan 0.000 0.441 259 Y N 5.537 125.828 120.300 -0.015 0.000 2.352 259 Y HA 0.349 4.899 4.550 0.000 0.000 0.339 259 Y C -0.218 175.720 175.900 0.062 0.000 0.992 259 Y CA -0.644 57.517 58.100 0.102 0.000 1.100 259 Y CB 1.326 39.927 38.460 0.236 0.000 1.192 259 Y HN 0.409 nan 8.280 nan 0.000 0.458 260 Q N 4.904 124.475 119.800 -0.381 0.000 2.423 260 Q HA 0.476 4.816 4.340 0.001 0.000 0.235 260 Q C 0.273 176.106 176.000 -0.279 0.000 1.100 260 Q CA 0.515 56.160 55.803 -0.262 0.000 0.908 260 Q CB 0.609 29.209 28.738 -0.229 0.000 1.312 260 Q HN 1.036 nan 8.270 nan 0.000 0.497 261 G N 2.804 111.625 108.800 0.035 0.000 2.265 261 G HA2 -0.112 3.848 3.960 0.001 0.000 0.246 261 G HA3 -0.112 3.848 3.960 0.001 0.000 0.246 261 G C -1.636 173.493 174.900 0.383 0.000 1.299 261 G CA -0.930 44.301 45.100 0.218 0.000 1.117 261 G HN 0.443 nan 8.290 nan 0.000 0.485 262 D N 0.017 120.656 120.400 0.398 0.000 2.441 262 D HA 0.448 5.088 4.640 0.001 0.000 0.231 262 D C 0.405 176.804 176.300 0.165 0.000 1.073 262 D CA -0.439 53.745 54.000 0.307 0.000 0.850 262 D CB 1.496 42.451 40.800 0.258 0.000 1.062 262 D HN 0.435 nan 8.370 nan 0.000 0.524 263 Y N 2.844 123.116 120.300 -0.046 0.000 2.263 263 Y HA -0.198 4.353 4.550 0.001 0.000 0.292 263 Y C 1.880 177.647 175.900 -0.221 0.000 1.130 263 Y CA 1.965 59.801 58.100 -0.441 0.000 1.179 263 Y CB 0.562 38.863 38.460 -0.265 0.000 0.998 263 Y HN 0.446 nan 8.280 nan 0.000 0.532 264 Q N -3.034 116.699 119.800 -0.111 0.000 2.167 264 Q HA 0.303 4.643 4.340 0.001 0.000 0.251 264 Q C 1.219 177.104 176.000 -0.193 0.000 0.768 264 Q CA 0.546 56.234 55.803 -0.191 0.000 0.944 264 Q CB 0.748 29.463 28.738 -0.039 0.000 1.179 264 Q HN 0.259 nan 8.270 nan 0.000 0.478 265 G N 1.410 110.075 108.800 -0.225 0.000 2.130 265 G HA2 -0.247 3.713 3.960 0.001 0.000 0.216 265 G HA3 -0.247 3.713 3.960 0.001 0.000 0.216 265 G C -0.018 174.327 174.900 -0.925 0.000 0.999 265 G CA -0.046 44.797 45.100 -0.428 0.000 0.686 265 G HN 1.003 nan 8.290 nan 0.000 0.515 266 C N -3.560 115.081 119.300 -1.100 0.000 3.302 266 C HA 0.862 5.322 4.460 0.001 0.000 0.347 266 C C 1.709 176.345 174.990 -0.591 0.000 1.218 266 C CA -0.115 58.380 59.018 -0.872 0.000 1.234 266 C CB 1.183 28.680 27.740 -0.404 0.000 1.551 266 C HN 1.739 nan 8.230 nan 0.000 0.501 267 A N 1.122 123.708 122.820 -0.391 0.000 1.908 267 A HA 0.245 4.566 4.320 0.001 0.000 0.218 267 A C 0.799 178.224 177.584 -0.264 0.000 1.181 267 A CA 2.280 54.037 52.037 -0.466 0.000 0.627 267 A CB -0.469 18.085 19.000 -0.743 0.000 0.818 267 A HN 1.600 nan 8.150 nan 0.000 0.445 268 V N -0.474 119.367 119.914 -0.122 0.000 2.524 268 V HA 0.464 4.584 4.120 0.001 0.000 0.297 268 V C -0.767 175.312 176.094 -0.025 0.000 1.035 268 V CA -0.279 62.017 62.300 -0.007 0.000 0.867 268 V CB 1.365 33.214 31.823 0.043 0.000 1.004 268 V HN 0.517 nan 8.190 nan 0.000 0.426 269 M N 5.303 124.925 119.600 0.037 0.000 2.114 269 M HA 0.613 5.093 4.480 0.001 0.000 0.332 269 M C -0.636 175.702 176.300 0.062 0.000 1.014 269 M CA -0.081 55.215 55.300 -0.007 0.000 0.956 269 M CB 1.030 33.634 32.600 0.006 0.000 1.551 269 M HN 0.544 nan 8.290 nan 0.000 0.427 270 N N 3.602 122.284 118.700 -0.030 0.000 2.524 270 N HA 0.313 5.053 4.740 0.001 0.000 0.283 270 N C -1.756 173.706 175.510 -0.081 0.000 1.142 270 N CA 0.105 53.200 53.050 0.074 0.000 0.984 270 N CB 0.533 38.970 38.487 -0.084 0.000 1.155 270 N HN 0.560 nan 8.380 nan 0.000 0.467 271 Y N 0.138 120.551 120.300 0.189 0.000 2.464 271 Y HA 0.245 4.795 4.550 0.001 0.000 0.326 271 Y C 0.637 176.629 175.900 0.153 0.000 0.969 271 Y CA -0.806 57.372 58.100 0.130 0.000 1.270 271 Y CB 0.838 39.346 38.460 0.080 0.000 1.103 271 Y HN 0.585 nan 8.280 nan 0.000 0.491 272 C N 0.034 119.437 119.300 0.172 0.000 2.539 272 C HA 0.006 4.467 4.460 0.001 0.000 0.268 272 C C 1.462 176.503 174.990 0.085 0.000 1.395 272 C CA 0.086 59.196 59.018 0.153 0.000 1.757 272 C CB -0.587 27.154 27.740 0.001 0.000 1.851 272 C HN 0.774 nan 8.230 nan 0.000 0.545 273 S N 0.595 116.330 115.700 0.060 0.000 2.531 273 S HA 0.128 4.599 4.470 0.001 0.000 0.279 273 S C 1.087 175.682 174.600 -0.007 0.000 1.305 273 S CA -0.072 58.134 58.200 0.010 0.000 1.058 273 S CB 0.915 64.123 63.200 0.012 0.000 0.899 273 S HN 0.302 nan 8.310 nan 0.000 0.493 274 V N 4.418 124.317 119.914 -0.025 0.000 2.594 274 V HA -0.098 4.023 4.120 0.001 0.000 0.253 274 V C 1.379 177.441 176.094 -0.053 0.000 1.069 274 V CA 2.139 64.415 62.300 -0.040 0.000 1.082 274 V CB -0.414 31.388 31.823 -0.034 0.000 0.680 274 V HN 0.887 nan 8.190 nan 0.000 0.469 275 D N -0.270 120.100 120.400 -0.049 0.000 2.363 275 D HA 0.038 4.679 4.640 0.001 0.000 0.220 275 D C 0.593 176.833 176.300 -0.100 0.000 0.994 275 D CA 0.390 54.356 54.000 -0.057 0.000 0.890 275 D CB 0.277 41.054 40.800 -0.038 0.000 0.906 275 D HN 0.372 nan 8.370 nan 0.000 0.530 276 V N 3.075 122.902 119.914 -0.145 0.000 2.407 276 V HA 0.103 4.224 4.120 0.001 0.000 0.278 276 V C -1.197 174.657 176.094 -0.400 0.000 1.037 276 V CA -1.143 60.962 62.300 -0.327 0.000 0.900 276 V CB 2.257 33.869 31.823 -0.353 0.000 0.983 276 V HN -0.066 nan 8.190 nan 0.000 0.459 277 P HA -0.007 nan 4.420 nan 0.000 0.222 277 P C 0.150 177.366 177.300 -0.139 0.000 1.157 277 P CA 0.593 63.604 63.100 -0.149 0.000 0.816 277 P CB 0.153 31.906 31.700 0.088 0.000 0.813 278 Y N -1.731 118.445 120.300 -0.207 0.000 2.357 278 Y HA 0.405 4.955 4.550 0.001 0.000 0.340 278 Y C 1.977 177.728 175.900 -0.248 0.000 1.260 278 Y CA -0.441 57.316 58.100 -0.571 0.000 1.425 278 Y CB -0.931 36.990 38.460 -0.897 0.000 1.326 278 Y HN -0.359 nan 8.280 nan 0.000 0.580 279 T N 0.409 114.926 114.554 -0.062 0.000 3.009 279 T HA 0.145 4.496 4.350 0.001 0.000 0.258 279 T C 0.035 174.904 174.700 0.282 0.000 1.063 279 T CA 0.489 62.575 62.100 -0.025 0.000 1.139 279 T CB -0.125 68.607 68.868 -0.227 0.000 0.890 279 T HN 0.824 nan 8.240 nan 0.000 0.471 280 R N -0.604 120.080 120.500 0.306 0.000 2.728 280 R HA 0.521 4.861 4.340 0.001 0.000 0.274 280 R C -1.969 174.519 176.300 0.314 0.000 1.030 280 R CA -0.877 55.475 56.100 0.420 0.000 0.876 280 R CB 0.557 31.058 30.300 0.335 0.000 1.259 280 R HN 0.117 nan 8.270 nan 0.000 0.468 281 I N 1.585 122.366 120.570 0.351 0.000 2.406 281 I HA 0.347 4.518 4.170 0.001 0.000 0.290 281 I C -0.286 175.956 176.117 0.208 0.000 0.999 281 I CA -0.902 60.541 61.300 0.239 0.000 1.124 281 I CB 2.419 40.580 38.000 0.267 0.000 1.289 281 I HN 0.764 nan 8.210 nan 0.000 0.441 282 T N 1.516 116.183 114.554 0.188 0.000 2.823 282 T HA 0.458 4.808 4.350 0.001 0.000 0.279 282 T C -0.562 174.184 174.700 0.077 0.000 0.998 282 T CA -0.784 61.383 62.100 0.112 0.000 0.994 282 T CB 1.958 70.901 68.868 0.125 0.000 0.960 282 T HN 0.663 nan 8.240 nan 0.000 0.448 283 E N 1.800 121.977 120.200 -0.038 0.000 2.149 283 E HA 0.200 4.550 4.350 0.001 0.000 0.255 283 E C 0.445 177.002 176.600 -0.072 0.000 0.888 283 E CA -0.784 55.630 56.400 0.022 0.000 0.742 283 E CB 0.460 30.235 29.700 0.126 0.000 1.164 283 E HN 0.782 nan 8.360 nan 0.000 0.422 284 H N 4.248 123.298 119.070 -0.034 0.000 2.456 284 H HA -0.128 4.429 4.556 0.001 0.000 0.296 284 H C 1.619 176.872 175.328 -0.124 0.000 1.079 284 H CA 1.752 57.799 56.048 -0.002 0.000 1.322 284 H CB 0.429 30.228 29.762 0.063 0.000 1.388 284 H HN 0.535 nan 8.280 nan 0.000 0.538 285 K N 0.512 120.860 120.400 -0.087 0.000 2.211 285 K HA -0.145 4.175 4.320 0.001 0.000 0.203 285 K C 1.326 177.727 176.600 -0.331 0.000 1.050 285 K CA 1.188 57.344 56.287 -0.217 0.000 0.945 285 K CB -0.465 31.898 32.500 -0.229 0.000 0.732 285 K HN 0.247 nan 8.250 nan 0.000 0.451 286 Y N 0.556 120.706 120.300 -0.249 0.000 2.569 286 Y HA -0.056 4.494 4.550 0.000 0.000 0.293 286 Y C 1.312 177.073 175.900 -0.232 0.000 1.144 286 Y CA 0.843 58.794 58.100 -0.249 0.000 1.321 286 Y CB -0.282 38.020 38.460 -0.264 0.000 0.982 286 Y HN -0.001 nan 8.280 nan 0.000 0.558 287 F N -1.926 118.003 119.950 -0.034 0.000 2.661 287 F HA -0.003 4.524 4.527 0.001 0.000 0.298 287 F C 1.095 176.726 175.800 -0.282 0.000 1.137 287 F CA 0.366 58.230 58.000 -0.226 0.000 1.454 287 F CB 0.097 38.854 39.000 -0.404 0.000 1.103 287 F HN -0.279 nan 8.300 nan 0.000 0.577 288 S N 1.162 116.678 115.700 -0.307 0.000 2.143 288 S HA 0.170 4.641 4.470 0.001 0.000 0.188 288 S C -1.692 172.392 174.600 -0.860 0.000 1.431 288 S CA -0.932 56.656 58.200 -1.021 0.000 1.253 288 S CB 0.295 62.950 63.200 -0.908 0.000 1.137 288 S HN -0.009 nan 8.310 nan 0.000 0.457 289 P HA -0.077 nan 4.420 nan 0.000 0.225 289 P C 1.039 178.331 177.300 -0.014 0.000 1.148 289 P CA 0.699 63.764 63.100 -0.058 0.000 0.779 289 P CB -0.273 31.553 31.700 0.209 0.000 0.780 290 W N 0.328 121.679 121.300 0.085 0.000 3.077 290 W HA 0.273 4.933 4.660 0.000 0.000 0.245 290 W C 0.182 176.707 176.519 0.009 0.000 1.316 290 W CA -0.441 56.934 57.345 0.050 0.000 1.537 290 W CB -0.835 28.661 29.460 0.060 0.000 1.131 290 W HN -0.104 nan 8.180 nan 0.000 0.695 291 E N 1.142 121.072 120.200 -0.448 0.000 2.235 291 E HA 0.278 4.628 4.350 0.001 0.000 0.265 291 E C -0.765 175.632 176.600 -0.337 0.000 0.940 291 E CA -1.183 55.009 56.400 -0.347 0.000 0.819 291 E CB 1.446 30.927 29.700 -0.364 0.000 1.206 291 E HN 0.015 nan 8.360 nan 0.000 0.409 292 Q N 1.907 121.440 119.800 -0.444 0.000 2.353 292 Q HA 0.358 4.699 4.340 0.001 0.000 0.268 292 Q C -1.566 174.049 176.000 -0.642 0.000 1.045 292 Q CA -0.497 55.071 55.803 -0.391 0.000 0.811 292 Q CB 1.363 29.981 28.738 -0.201 0.000 1.305 292 Q HN 0.458 nan 8.270 nan 0.000 0.447 293 H N 2.969 121.966 119.070 -0.121 0.000 2.856 293 H HA 0.236 4.792 4.556 0.001 0.000 0.355 293 H C -0.666 174.616 175.328 -0.077 0.000 1.079 293 H CA -0.593 55.396 56.048 -0.099 0.000 1.240 293 H CB 2.056 31.747 29.762 -0.119 0.000 1.701 293 H HN 0.793 nan 8.280 nan 0.000 0.527 294 D N 2.145 122.576 120.400 0.052 0.000 2.162 294 D HA 0.005 4.646 4.640 0.001 0.000 0.205 294 D C 1.306 177.625 176.300 0.032 0.000 0.964 294 D CA 0.664 54.678 54.000 0.025 0.000 0.847 294 D CB 0.432 41.234 40.800 0.004 0.000 0.988 294 D HN 0.629 nan 8.370 nan 0.000 0.480 295 G N 0.008 108.827 108.800 0.032 0.000 2.372 295 G HA2 0.354 4.314 3.960 0.001 0.000 0.283 295 G HA3 0.354 4.314 3.960 0.001 0.000 0.283 295 G C -0.603 174.298 174.900 0.002 0.000 1.177 295 G CA -0.116 44.988 45.100 0.007 0.000 0.842 295 G HN -0.008 nan 8.290 nan 0.000 0.503 296 S N 0.397 116.106 115.700 0.016 0.000 2.473 296 S HA 0.499 4.969 4.470 0.001 0.000 0.307 296 S C -0.148 174.383 174.600 -0.116 0.000 1.094 296 S CA -0.579 57.613 58.200 -0.013 0.000 1.070 296 S CB 1.284 64.544 63.200 0.100 0.000 1.019 296 S HN 0.463 nan 8.310 nan 0.000 0.480 297 V N 4.787 124.593 119.914 -0.180 0.000 2.432 297 V HA 0.436 4.557 4.120 0.001 0.000 0.275 297 V C 0.063 175.925 176.094 -0.387 0.000 1.043 297 V CA -0.527 61.581 62.300 -0.320 0.000 0.925 297 V CB 0.382 32.041 31.823 -0.275 0.000 0.985 297 V HN 0.990 nan 8.190 nan 0.000 0.466 298 C N 4.225 123.032 119.300 -0.822 0.000 2.719 298 C HA 0.781 5.241 4.460 0.001 0.000 0.327 298 C C -0.855 173.452 174.990 -1.138 0.000 1.238 298 C CA -1.070 57.408 59.018 -0.900 0.000 1.727 298 C CB 1.594 28.420 27.740 -1.523 0.000 2.256 298 C HN 0.780 nan 8.230 nan 0.000 0.489 299 Y N 0.501 120.682 120.300 -0.198 0.000 2.386 299 Y HA 0.412 4.962 4.550 0.001 0.000 0.334 299 Y C 0.202 176.172 175.900 0.116 0.000 1.002 299 Y CA -0.593 57.538 58.100 0.052 0.000 1.068 299 Y CB 1.100 39.652 38.460 0.154 0.000 1.203 299 Y HN 0.463 nan 8.280 nan 0.000 0.443 300 K N 2.539 123.086 120.400 0.245 0.000 2.249 300 K HA 0.254 4.575 4.320 0.001 0.000 0.280 300 K C -0.478 176.171 176.600 0.082 0.000 1.033 300 K CA -0.597 55.651 56.287 -0.064 0.000 0.946 300 K CB 1.374 33.659 32.500 -0.357 0.000 1.005 300 K HN 0.645 nan 8.250 nan 0.000 0.469 301 E N 3.084 123.234 120.200 -0.084 0.000 2.176 301 E HA 0.232 4.582 4.350 0.001 0.000 0.267 301 E C -1.534 174.894 176.600 -0.286 0.000 0.893 301 E CA -0.715 55.699 56.400 0.024 0.000 0.761 301 E CB 0.801 30.638 29.700 0.228 0.000 1.133 301 E HN 0.381 nan 8.360 nan 0.000 0.409 302 Y N 1.433 121.710 120.300 -0.038 0.000 2.409 302 Y HA 0.328 4.878 4.550 0.001 0.000 0.343 302 Y C 0.180 175.993 175.900 -0.145 0.000 0.973 302 Y CA -0.892 57.175 58.100 -0.055 0.000 1.064 302 Y CB 2.268 40.716 38.460 -0.020 0.000 1.207 302 Y HN 0.340 nan 8.280 nan 0.000 0.452 303 S N 3.797 119.495 115.700 -0.004 0.000 2.462 303 S HA 0.742 5.213 4.470 0.001 0.000 0.294 303 S C -0.501 174.087 174.600 -0.019 0.000 1.144 303 S CA -0.511 57.644 58.200 -0.075 0.000 1.088 303 S CB 0.347 63.431 63.200 -0.195 0.000 1.009 303 S HN 0.776 nan 8.310 nan 0.000 0.484 304 R N 1.528 122.032 120.500 0.006 0.000 2.855 304 R HA 0.640 4.980 4.340 0.001 0.000 0.266 304 R C -0.772 175.575 176.300 0.078 0.000 1.034 304 R CA -1.008 55.114 56.100 0.036 0.000 0.944 304 R CB 1.466 31.789 30.300 0.038 0.000 1.219 304 R HN 0.699 nan 8.270 nan 0.000 0.474 305 A N 0.745 123.617 122.820 0.087 0.000 2.520 305 A HA 0.054 4.374 4.320 0.001 0.000 0.245 305 A C 0.173 177.836 177.584 0.131 0.000 1.072 305 A CA -0.042 52.068 52.037 0.122 0.000 0.761 305 A CB -0.030 19.031 19.000 0.102 0.000 1.004 305 A HN 0.746 nan 8.150 nan 0.000 0.499 306 C N 4.393 123.804 119.300 0.185 0.000 2.520 306 C HA 0.332 4.792 4.460 0.001 0.000 0.369 306 C C 0.666 175.729 174.990 0.121 0.000 1.244 306 C CA -0.432 58.693 59.018 0.177 0.000 1.677 306 C CB -2.049 25.846 27.740 0.258 0.000 2.324 306 C HN 0.894 nan 8.230 nan 0.000 0.557 307 E N 2.396 122.643 120.200 0.078 0.000 2.359 307 E HA 0.099 4.450 4.350 0.001 0.000 0.255 307 E C 1.035 177.643 176.600 0.013 0.000 1.191 307 E CA -0.333 56.091 56.400 0.041 0.000 0.952 307 E CB 0.558 30.277 29.700 0.032 0.000 1.152 307 E HN 0.814 nan 8.360 nan 0.000 0.496 308 E N 0.825 121.012 120.200 -0.022 0.000 2.160 308 E HA -0.261 4.089 4.350 0.001 0.000 0.195 308 E C 0.728 177.310 176.600 -0.030 0.000 0.991 308 E CA 1.259 57.623 56.400 -0.060 0.000 0.810 308 E CB 0.062 29.713 29.700 -0.082 0.000 0.742 308 E HN 0.335 nan 8.360 nan 0.000 0.466 309 N N 1.088 119.786 118.700 -0.004 0.000 2.336 309 N HA 0.018 4.758 4.740 0.001 0.000 0.189 309 N C -0.660 174.865 175.510 0.026 0.000 1.113 309 N CA 0.280 53.336 53.050 0.010 0.000 0.858 309 N CB 0.299 38.795 38.487 0.015 0.000 0.970 309 N HN 0.180 nan 8.380 nan 0.000 0.471 310 D N 0.497 120.915 120.400 0.030 0.000 2.229 310 D HA 0.319 4.959 4.640 0.001 0.000 0.249 310 D C 0.625 176.939 176.300 0.025 0.000 1.027 310 D CA -0.380 53.655 54.000 0.059 0.000 0.923 310 D CB 1.833 42.684 40.800 0.085 0.000 1.174 310 D HN -0.078 nan 8.370 nan 0.000 0.443 311 I N 2.751 123.349 120.570 0.047 0.000 2.441 311 I HA 0.136 4.306 4.170 0.001 0.000 0.287 311 I C -1.976 174.029 176.117 -0.188 0.000 1.049 311 I CA -1.554 59.671 61.300 -0.124 0.000 1.381 311 I CB 1.037 38.937 38.000 -0.166 0.000 1.409 311 I HN 0.001 nan 8.210 nan 0.000 0.523 312 P HA 0.165 nan 4.420 nan 0.000 0.293 312 P C -0.960 176.092 177.300 -0.413 0.000 1.313 312 P CA 0.015 62.845 63.100 -0.450 0.000 0.787 312 P CB 0.987 32.004 31.700 -1.139 0.000 0.910 313 Y N 2.200 122.575 120.300 0.126 0.000 2.347 313 Y HA 0.173 4.724 4.550 0.001 0.000 0.274 313 Y C 0.811 176.837 175.900 0.211 0.000 1.124 313 Y CA 0.851 58.990 58.100 0.065 0.000 1.208 313 Y CB -0.365 38.052 38.460 -0.071 0.000 1.142 313 Y HN 0.194 nan 8.280 nan 0.000 0.506 314 Y N 2.871 123.569 120.300 0.663 0.000 2.353 314 Y HA 0.327 4.877 4.550 0.001 0.000 0.340 314 Y C -2.367 173.708 175.900 0.292 0.000 0.972 314 Y CA -3.312 55.086 58.100 0.498 0.000 1.157 314 Y CB 0.465 39.112 38.460 0.312 0.000 1.157 314 Y HN -0.043 nan 8.280 nan 0.000 0.495 315 P HA 0.105 nan 4.420 nan 0.000 0.271 315 P C 0.538 177.754 177.300 -0.140 0.000 1.220 315 P CA 0.216 62.911 63.100 -0.674 0.000 0.768 315 P CB 1.313 32.385 31.700 -1.046 0.000 0.848 316 I N 3.046 123.616 120.570 0.000 0.000 2.163 316 I HA -0.160 4.010 4.170 0.001 0.000 0.240 316 I C 1.267 177.366 176.117 -0.030 0.000 1.081 316 I CA 0.780 62.142 61.300 0.103 0.000 1.353 316 I CB -0.370 37.742 38.000 0.187 0.000 1.054 316 I HN 0.469 nan 8.210 nan 0.000 0.407 317 R N 0.533 121.067 120.500 0.056 0.000 3.532 317 R HA -0.151 4.190 4.340 0.001 0.000 0.284 317 R C -0.331 175.979 176.300 0.016 0.000 1.140 317 R CA 0.017 56.141 56.100 0.040 0.000 0.768 317 R CB -1.426 28.799 30.300 -0.125 0.000 1.252 317 R HN 0.375 nan 8.270 nan 0.000 0.454 318 Q N -0.086 119.736 119.800 0.036 0.000 2.364 318 Q HA 0.266 4.606 4.340 0.001 0.000 0.204 318 Q C 1.311 177.333 176.000 0.036 0.000 1.002 318 Q CA -0.649 55.159 55.803 0.009 0.000 1.012 318 Q CB 0.210 28.942 28.738 -0.009 0.000 1.188 318 Q HN 0.078 nan 8.270 nan 0.000 0.522 319 M N 0.472 120.084 119.600 0.020 0.000 2.082 319 M HA -0.137 4.344 4.480 0.001 0.000 0.258 319 M C 1.459 177.774 176.300 0.026 0.000 1.069 319 M CA 2.669 57.980 55.300 0.018 0.000 1.102 319 M CB -1.104 31.501 32.600 0.007 0.000 1.336 319 M HN 0.756 nan 8.290 nan 0.000 0.404 320 G N -0.439 108.380 108.800 0.032 0.000 2.418 320 G HA2 -0.229 3.732 3.960 0.001 0.000 0.217 320 G HA3 -0.229 3.732 3.960 0.001 0.000 0.217 320 G C 1.205 176.130 174.900 0.041 0.000 1.158 320 G CA 1.027 46.145 45.100 0.031 0.000 0.771 320 G HN 0.572 nan 8.290 nan 0.000 0.545 321 E N -0.046 120.197 120.200 0.073 0.000 2.106 321 E HA -0.013 4.338 4.350 0.001 0.000 0.192 321 E C 2.585 179.232 176.600 0.080 0.000 0.984 321 E CA 0.825 57.275 56.400 0.084 0.000 0.806 321 E CB -0.140 29.682 29.700 0.203 0.000 0.750 321 E HN 0.226 nan 8.360 nan 0.000 0.458 322 M N 0.014 119.679 119.600 0.109 0.000 2.229 322 M HA 0.041 4.522 4.480 0.001 0.000 0.264 322 M C 2.236 178.553 176.300 0.028 0.000 1.063 322 M CA 1.255 56.611 55.300 0.095 0.000 1.114 322 M CB -1.000 31.644 32.600 0.074 0.000 1.387 322 M HN 0.178 nan 8.290 nan 0.000 0.420 323 A N 0.102 122.924 122.820 0.003 0.000 1.897 323 A HA -0.105 4.215 4.320 0.001 0.000 0.215 323 A C 2.201 179.741 177.584 -0.072 0.000 1.181 323 A CA 1.106 53.119 52.037 -0.040 0.000 0.620 323 A CB -0.804 18.171 19.000 -0.041 0.000 0.821 323 A HN 0.400 nan 8.150 nan 0.000 0.443 324 L N -0.429 120.770 121.223 -0.040 0.000 2.017 324 L HA -0.117 4.224 4.340 0.001 0.000 0.208 324 L C 2.236 179.102 176.870 -0.006 0.000 1.073 324 L CA 2.168 56.981 54.840 -0.045 0.000 0.745 324 L CB -0.800 41.282 42.059 0.038 0.000 0.894 324 L HN 0.356 nan 8.230 nan 0.000 0.432 325 L N -0.095 121.145 121.223 0.028 0.000 2.013 325 L HA -0.244 4.097 4.340 0.001 0.000 0.212 325 L C 2.478 179.380 176.870 0.052 0.000 1.073 325 L CA 2.186 57.074 54.840 0.081 0.000 0.753 325 L CB -0.960 41.143 42.059 0.072 0.000 0.890 325 L HN 0.431 nan 8.230 nan 0.000 0.432 326 E N 0.142 120.329 120.200 -0.022 0.000 2.097 326 E HA -0.264 4.086 4.350 0.001 0.000 0.196 326 E C 2.106 178.630 176.600 -0.126 0.000 1.000 326 E CA 1.861 58.223 56.400 -0.063 0.000 0.804 326 E CB -0.168 29.488 29.700 -0.074 0.000 0.740 326 E HN 0.578 nan 8.360 nan 0.000 0.454 327 K N -1.166 119.079 120.400 -0.258 0.000 2.148 327 K HA -0.141 4.179 4.320 0.001 0.000 0.204 327 K C 2.134 178.547 176.600 -0.313 0.000 1.050 327 K CA 1.341 57.340 56.287 -0.480 0.000 0.942 327 K CB -0.228 31.623 32.500 -1.082 0.000 0.724 327 K HN 0.306 nan 8.250 nan 0.000 0.446 328 Y N 1.169 121.443 120.300 -0.042 0.000 2.286 328 Y HA -0.040 4.510 4.550 0.001 0.000 0.293 328 Y C 2.147 178.030 175.900 -0.028 0.000 1.124 328 Y CA 0.419 58.526 58.100 0.012 0.000 1.178 328 Y CB -0.158 38.353 38.460 0.085 0.000 1.010 328 Y HN -0.099 nan 8.280 nan 0.000 0.536 329 L N -0.383 120.920 121.223 0.133 0.000 2.081 329 L HA -0.288 4.052 4.340 0.001 0.000 0.212 329 L C 2.555 179.487 176.870 0.104 0.000 1.080 329 L CA 1.868 56.777 54.840 0.114 0.000 0.754 329 L CB -0.792 41.262 42.059 -0.008 0.000 0.893 329 L HN 0.296 nan 8.230 nan 0.000 0.433 330 S N 0.411 116.118 115.700 0.012 0.000 2.461 330 S HA -0.072 4.398 4.470 0.001 0.000 0.228 330 S C 1.810 176.410 174.600 -0.000 0.000 1.005 330 S CA 0.735 58.936 58.200 0.001 0.000 0.942 330 S CB -0.255 62.914 63.200 -0.051 0.000 0.776 330 S HN 0.402 nan 8.310 nan 0.000 0.514 331 L N 0.241 121.432 121.223 -0.053 0.000 2.307 331 L HA 0.587 4.928 4.340 0.001 0.000 0.211 331 L C 2.492 179.360 176.870 -0.004 0.000 1.099 331 L CA 1.098 55.874 54.840 -0.107 0.000 0.816 331 L CB -1.474 40.429 42.059 -0.259 0.000 0.952 331 L HN 0.195 nan 8.230 nan 0.000 0.455 332 A N 0.188 123.064 122.820 0.094 0.000 1.978 332 A HA -0.212 4.108 4.320 0.001 0.000 0.220 332 A C 2.223 179.958 177.584 0.252 0.000 1.170 332 A CA 1.723 53.948 52.037 0.313 0.000 0.636 332 A CB -0.693 18.478 19.000 0.284 0.000 0.810 332 A HN 0.498 nan 8.150 nan 0.000 0.448 333 E N 0.514 120.849 120.200 0.226 0.000 2.338 333 E HA -0.078 4.272 4.350 0.001 0.000 0.197 333 E C 0.590 177.264 176.600 0.122 0.000 1.007 333 E CA 0.798 57.312 56.400 0.191 0.000 0.849 333 E CB -0.097 29.706 29.700 0.171 0.000 0.774 333 E HN 0.578 nan 8.360 nan 0.000 0.506 334 N N 0.526 119.293 118.700 0.111 0.000 2.251 334 N HA 0.044 4.784 4.740 0.001 0.000 0.217 334 N C -0.378 175.187 175.510 0.093 0.000 1.124 334 N CA 0.016 53.117 53.050 0.086 0.000 0.843 334 N CB 0.534 39.063 38.487 0.071 0.000 1.024 334 N HN 0.110 nan 8.380 nan 0.000 0.501 335 E N 0.501 120.764 120.200 0.106 0.000 2.318 335 E HA 0.317 4.667 4.350 0.001 0.000 0.265 335 E C 0.079 176.679 176.600 0.001 0.000 1.069 335 E CA -0.291 56.154 56.400 0.076 0.000 0.893 335 E CB 0.872 30.629 29.700 0.096 0.000 1.076 335 E HN 0.209 nan 8.360 nan 0.000 0.414 336 T N 0.430 114.963 114.554 -0.035 0.000 2.916 336 T HA 0.395 4.745 4.350 0.001 0.000 0.292 336 T C -0.399 174.200 174.700 -0.168 0.000 1.055 336 T CA -0.848 61.212 62.100 -0.065 0.000 1.009 336 T CB 0.912 69.768 68.868 -0.020 0.000 1.118 336 T HN 0.517 nan 8.240 nan 0.000 0.497 337 N N -0.380 118.195 118.700 -0.208 0.000 2.714 337 N HA -0.156 4.584 4.740 0.001 0.000 0.250 337 N C -0.591 174.282 175.510 -1.061 0.000 1.117 337 N CA 0.980 53.752 53.050 -0.465 0.000 0.719 337 N CB -1.473 36.879 38.487 -0.225 0.000 1.081 337 N HN 0.921 nan 8.380 nan 0.000 0.557 338 I N -0.593 119.441 120.570 -0.893 0.000 2.722 338 I HA 0.340 4.510 4.170 0.001 0.000 0.295 338 I C -0.874 174.776 176.117 -0.778 0.000 1.161 338 I CA -0.344 60.351 61.300 -1.009 0.000 1.032 338 I CB 2.098 39.556 38.000 -0.903 0.000 1.244 338 I HN -0.074 nan 8.210 nan 0.000 0.421 339 T N 6.673 120.782 114.554 -0.742 0.000 2.841 339 T HA 0.507 4.857 4.350 0.001 0.000 0.285 339 T C -0.831 173.517 174.700 -0.588 0.000 0.991 339 T CA -0.186 61.619 62.100 -0.493 0.000 0.966 339 T CB 0.746 69.550 68.868 -0.106 0.000 0.962 339 T HN 0.216 nan 8.240 nan 0.000 0.438 340 F N 2.959 122.681 119.950 -0.381 0.000 2.404 340 F HA 0.595 5.123 4.527 0.001 0.000 0.345 340 F C 0.664 176.497 175.800 0.055 0.000 1.110 340 F CA -0.580 57.307 58.000 -0.189 0.000 1.130 340 F CB 1.124 39.982 39.000 -0.238 0.000 1.129 340 F HN 0.350 nan 8.300 nan 0.000 0.500 341 V N 0.254 120.320 119.914 0.254 0.000 3.130 341 V HA 1.049 5.169 4.120 0.001 0.000 0.310 341 V C -0.179 176.008 176.094 0.155 0.000 1.158 341 V CA -0.577 61.841 62.300 0.198 0.000 1.029 341 V CB 1.152 33.044 31.823 0.116 0.000 1.057 341 V HN 1.328 nan 8.190 nan 0.000 0.436 342 G N 2.495 111.364 108.800 0.115 0.000 2.707 342 G HA2 -0.102 3.858 3.960 0.001 0.000 0.686 342 G HA3 -0.102 3.858 3.960 0.001 0.000 0.686 342 G C 0.252 175.202 174.900 0.083 0.000 1.315 342 G CA 0.445 45.584 45.100 0.065 0.000 0.832 342 G HN 1.836 nan 8.290 nan 0.000 0.573 343 R N -0.366 120.157 120.500 0.038 0.000 2.117 343 R HA -0.056 4.284 4.340 0.001 0.000 0.243 343 R C 2.282 178.670 176.300 0.148 0.000 1.143 343 R CA 2.139 58.272 56.100 0.055 0.000 0.968 343 R CB -0.364 29.923 30.300 -0.021 0.000 0.863 343 R HN 0.488 nan 8.270 nan 0.000 0.444 344 L N 0.263 121.555 121.223 0.113 0.000 2.249 344 L HA 0.168 4.509 4.340 0.001 0.000 0.207 344 L C 2.632 179.624 176.870 0.202 0.000 1.090 344 L CA 0.836 55.767 54.840 0.152 0.000 0.802 344 L CB -0.377 41.693 42.059 0.018 0.000 0.947 344 L HN 0.442 nan 8.230 nan 0.000 0.453 345 G N -0.570 108.350 108.800 0.200 0.000 2.534 345 G HA2 -0.170 3.790 3.960 0.001 0.000 0.217 345 G HA3 -0.170 3.790 3.960 0.001 0.000 0.217 345 G C 1.426 176.517 174.900 0.319 0.000 1.128 345 G CA 1.294 46.570 45.100 0.292 0.000 0.784 345 G HN 0.434 nan 8.290 nan 0.000 0.542 346 T N -5.455 109.270 114.554 0.285 0.000 3.058 346 T HA 0.161 4.511 4.350 0.001 0.000 0.278 346 T C 0.716 175.570 174.700 0.257 0.000 0.974 346 T CA -0.109 62.142 62.100 0.252 0.000 0.893 346 T CB -0.015 68.979 68.868 0.211 0.000 1.138 346 T HN 0.529 nan 8.240 nan 0.000 0.529 347 Y N 2.223 122.608 120.300 0.140 0.000 3.477 347 Y HA -0.240 4.310 4.550 0.001 0.000 0.216 347 Y C -0.469 175.493 175.900 0.103 0.000 1.296 347 Y CA -0.008 58.176 58.100 0.140 0.000 1.535 347 Y CB -1.950 36.572 38.460 0.104 0.000 1.482 347 Y HN 0.507 nan 8.280 nan 0.000 0.597 348 R N 0.516 121.025 120.500 0.015 0.000 2.744 348 R HA 0.421 4.761 4.340 0.001 0.000 0.279 348 R C -1.243 175.092 176.300 0.058 0.000 0.977 348 R CA -1.070 55.020 56.100 -0.016 0.000 0.906 348 R CB 1.621 31.944 30.300 0.039 0.000 1.197 348 R HN 0.219 nan 8.270 nan 0.000 0.463 349 Y N 3.144 123.450 120.300 0.010 0.000 2.393 349 Y HA 0.344 4.895 4.550 0.001 0.000 0.338 349 Y C -1.026 174.917 175.900 0.071 0.000 1.029 349 Y CA -0.115 58.034 58.100 0.083 0.000 1.239 349 Y CB 0.473 39.028 38.460 0.158 0.000 1.170 349 Y HN 0.356 nan 8.280 nan 0.000 0.515 350 L N 6.617 127.634 121.223 -0.344 0.000 2.376 350 L HA 0.328 4.668 4.340 0.001 0.000 0.275 350 L C -0.434 176.240 176.870 -0.326 0.000 0.987 350 L CA -1.110 53.621 54.840 -0.181 0.000 0.828 350 L CB 1.442 43.443 42.059 -0.097 0.000 1.249 350 L HN 0.625 nan 8.230 nan 0.000 0.409 351 D N 2.264 122.594 120.400 -0.117 0.000 2.364 351 D HA 0.050 4.691 4.640 0.001 0.000 0.236 351 D C 1.081 177.188 176.300 -0.322 0.000 1.221 351 D CA 0.172 54.052 54.000 -0.199 0.000 0.891 351 D CB 0.987 41.691 40.800 -0.160 0.000 1.190 351 D HN 0.525 nan 8.370 nan 0.000 0.449 352 M N 0.476 119.789 119.600 -0.478 0.000 2.159 352 M HA -0.165 4.315 4.480 0.001 0.000 0.263 352 M C 1.716 177.689 176.300 -0.545 0.000 1.063 352 M CA 1.237 56.218 55.300 -0.531 0.000 1.110 352 M CB -0.228 32.011 32.600 -0.600 0.000 1.374 352 M HN 0.424 nan 8.290 nan 0.000 0.411 353 D N 0.390 120.373 120.400 -0.696 0.000 2.097 353 D HA -0.127 4.514 4.640 0.001 0.000 0.195 353 D C 1.837 178.034 176.300 -0.171 0.000 0.989 353 D CA 1.488 55.263 54.000 -0.376 0.000 0.827 353 D CB -0.920 39.656 40.800 -0.374 0.000 0.966 353 D HN 0.253 nan 8.370 nan 0.000 0.456 354 V N 1.187 121.008 119.914 -0.154 0.000 2.392 354 V HA -0.234 3.887 4.120 0.001 0.000 0.249 354 V C 2.774 178.824 176.094 -0.074 0.000 1.059 354 V CA 2.208 64.468 62.300 -0.067 0.000 1.051 354 V CB -1.069 30.739 31.823 -0.025 0.000 0.658 354 V HN 0.310 nan 8.190 nan 0.000 0.455 355 T N 0.285 114.769 114.554 -0.118 0.000 2.746 355 T HA -0.080 4.270 4.350 0.001 0.000 0.267 355 T C 1.822 176.475 174.700 -0.080 0.000 1.039 355 T CA 1.717 63.770 62.100 -0.079 0.000 1.142 355 T CB -0.247 68.580 68.868 -0.069 0.000 0.866 355 T HN 0.367 nan 8.240 nan 0.000 0.444 356 I N 1.278 121.768 120.570 -0.135 0.000 2.252 356 I HA -0.141 4.030 4.170 0.001 0.000 0.245 356 I C 2.957 178.989 176.117 -0.141 0.000 1.102 356 I CA 1.003 62.216 61.300 -0.144 0.000 1.385 356 I CB -0.554 37.347 38.000 -0.164 0.000 1.064 356 I HN 0.181 nan 8.210 nan 0.000 0.414 357 A N 0.719 123.486 122.820 -0.089 0.000 1.865 357 A HA -0.256 4.065 4.320 0.001 0.000 0.217 357 A C 2.234 179.788 177.584 -0.050 0.000 1.191 357 A CA 1.915 53.918 52.037 -0.058 0.000 0.623 357 A CB -0.698 18.295 19.000 -0.012 0.000 0.826 357 A HN 0.445 nan 8.150 nan 0.000 0.444 358 E N -0.520 119.661 120.200 -0.033 0.000 2.110 358 E HA -0.109 4.242 4.350 0.001 0.000 0.193 358 E C 2.301 178.881 176.600 -0.034 0.000 0.988 358 E CA 0.856 57.249 56.400 -0.011 0.000 0.804 358 E CB -0.264 29.444 29.700 0.014 0.000 0.745 358 E HN 0.634 nan 8.360 nan 0.000 0.458 359 A N 1.115 123.896 122.820 -0.066 0.000 1.898 359 A HA -0.141 4.180 4.320 0.001 0.000 0.216 359 A C 2.178 179.683 177.584 -0.133 0.000 1.181 359 A CA 0.924 52.899 52.037 -0.103 0.000 0.620 359 A CB -0.568 18.369 19.000 -0.105 0.000 0.819 359 A HN 0.118 nan 8.150 nan 0.000 0.442 360 L N -0.707 120.429 121.223 -0.145 0.000 2.046 360 L HA -0.204 4.136 4.340 0.001 0.000 0.208 360 L C 2.599 179.423 176.870 -0.075 0.000 1.077 360 L CA 1.828 56.584 54.840 -0.140 0.000 0.747 360 L CB -0.399 41.556 42.059 -0.173 0.000 0.896 360 L HN 0.339 nan 8.230 nan 0.000 0.432 361 K N 0.069 120.440 120.400 -0.048 0.000 2.057 361 K HA -0.122 4.199 4.320 0.001 0.000 0.206 361 K C 1.969 178.569 176.600 0.000 0.000 1.050 361 K CA 1.891 58.172 56.287 -0.011 0.000 0.935 361 K CB -0.573 31.931 32.500 0.007 0.000 0.715 361 K HN 0.114 nan 8.250 nan 0.000 0.439 362 T N 0.527 115.072 114.554 -0.014 0.000 2.652 362 T HA -0.154 4.197 4.350 0.001 0.000 0.267 362 T C 1.807 176.492 174.700 -0.026 0.000 1.039 362 T CA 1.718 63.818 62.100 -0.000 0.000 1.153 362 T CB -0.626 68.228 68.868 -0.023 0.000 0.863 362 T HN 0.398 nan 8.240 nan 0.000 0.428 363 A N 1.249 123.997 122.820 -0.120 0.000 1.908 363 A HA -0.190 4.130 4.320 0.001 0.000 0.218 363 A C 2.214 179.817 177.584 0.031 0.000 1.181 363 A CA 2.110 54.093 52.037 -0.090 0.000 0.627 363 A CB -0.675 18.252 19.000 -0.120 0.000 0.818 363 A HN 0.667 nan 8.150 nan 0.000 0.445 364 E N -0.243 119.965 120.200 0.014 0.000 2.077 364 E HA -0.142 4.209 4.350 0.001 0.000 0.193 364 E C 1.859 178.482 176.600 0.039 0.000 0.989 364 E CA 1.526 57.942 56.400 0.026 0.000 0.800 364 E CB -0.145 29.565 29.700 0.015 0.000 0.746 364 E HN 0.315 nan 8.360 nan 0.000 0.452 365 V N 0.595 120.542 119.914 0.055 0.000 2.407 365 V HA -0.238 3.882 4.120 0.001 0.000 0.248 365 V C 2.127 178.267 176.094 0.077 0.000 1.055 365 V CA 1.935 64.273 62.300 0.064 0.000 1.049 365 V CB -0.684 31.186 31.823 0.079 0.000 0.662 365 V HN 0.417 nan 8.190 nan 0.000 0.455 366 Y N 0.527 120.817 120.300 -0.015 0.000 2.163 366 Y HA -0.181 4.370 4.550 0.001 0.000 0.288 366 Y C 2.167 178.042 175.900 -0.042 0.000 1.136 366 Y CA 1.575 59.651 58.100 -0.040 0.000 1.147 366 Y CB -0.344 38.116 38.460 0.001 0.000 0.987 366 Y HN 0.156 nan 8.280 nan 0.000 0.509 367 L N 0.116 121.308 121.223 -0.050 0.000 2.083 367 L HA -0.263 4.077 4.340 0.001 0.000 0.209 367 L C 1.981 178.782 176.870 -0.116 0.000 1.083 367 L CA 1.517 56.295 54.840 -0.103 0.000 0.752 367 L CB -0.671 41.405 42.059 0.028 0.000 0.899 367 L HN 0.193 nan 8.230 nan 0.000 0.433 368 N N -0.599 118.061 118.700 -0.066 0.000 2.381 368 N HA -0.135 4.605 4.740 0.001 0.000 0.182 368 N C 2.101 177.564 175.510 -0.078 0.000 1.025 368 N CA 1.385 54.405 53.050 -0.050 0.000 0.888 368 N CB -0.225 38.254 38.487 -0.015 0.000 0.965 368 N HN 0.390 nan 8.380 nan 0.000 0.438 369 S N 0.160 115.783 115.700 -0.129 0.000 2.414 369 S HA 0.050 4.520 4.470 0.001 0.000 0.227 369 S C 1.933 176.425 174.600 -0.180 0.000 1.022 369 S CA 0.338 58.458 58.200 -0.132 0.000 0.958 369 S CB -0.408 62.718 63.200 -0.123 0.000 0.797 369 S HN 0.206 nan 8.310 nan 0.000 0.493 370 L N 1.828 122.880 121.223 -0.284 0.000 2.072 370 L HA -0.026 4.315 4.340 0.001 0.000 0.205 370 L C 3.300 180.111 176.870 -0.098 0.000 1.079 370 L CA 1.614 56.325 54.840 -0.215 0.000 0.752 370 L CB -1.304 40.596 42.059 -0.264 0.000 0.906 370 L HN 0.591 nan 8.230 nan 0.000 0.436 371 T N -3.440 111.068 114.554 -0.077 0.000 2.857 371 T HA -0.136 4.214 4.350 0.001 0.000 0.266 371 T C 1.380 176.062 174.700 -0.030 0.000 1.048 371 T CA 1.113 63.191 62.100 -0.037 0.000 1.139 371 T CB -0.247 68.609 68.868 -0.022 0.000 0.874 371 T HN 0.185 nan 8.240 nan 0.000 0.455 372 D N 1.926 122.304 120.400 -0.036 0.000 2.349 372 D HA 0.067 4.708 4.640 0.001 0.000 0.224 372 D C 0.283 176.569 176.300 -0.022 0.000 1.029 372 D CA 0.103 54.090 54.000 -0.023 0.000 0.879 372 D CB -0.472 40.318 40.800 -0.018 0.000 0.906 372 D HN 0.469 nan 8.370 nan 0.000 0.528 373 N N 1.999 120.680 118.700 -0.032 0.000 2.699 373 N HA -0.176 4.564 4.740 0.001 0.000 0.256 373 N C -0.474 175.025 175.510 -0.018 0.000 0.993 373 N CA 0.717 53.752 53.050 -0.025 0.000 0.759 373 N CB -0.437 38.043 38.487 -0.012 0.000 0.906 373 N HN 0.352 nan 8.380 nan 0.000 0.541 374 Q N -0.076 119.708 119.800 -0.026 0.000 2.351 374 Q HA 0.545 4.885 4.340 0.001 0.000 0.273 374 Q C -2.162 173.835 176.000 -0.004 0.000 1.077 374 Q CA -1.500 54.297 55.803 -0.010 0.000 0.843 374 Q CB 1.461 30.195 28.738 -0.005 0.000 1.367 374 Q HN 0.119 nan 8.270 nan 0.000 0.449 375 P HA 0.160 nan 4.420 nan 0.000 0.276 375 P C -0.606 176.724 177.300 0.050 0.000 1.230 375 P CA -0.502 62.620 63.100 0.038 0.000 0.776 375 P CB 0.482 32.206 31.700 0.040 0.000 0.888 376 M N 6.409 126.058 119.600 0.082 0.000 2.227 376 M HA 0.279 4.759 4.480 0.001 0.000 0.349 376 M C -2.243 174.115 176.300 0.097 0.000 1.443 376 M CA -1.964 53.396 55.300 0.101 0.000 1.110 376 M CB -0.188 32.487 32.600 0.125 0.000 1.773 376 M HN 0.188 nan 8.290 nan 0.000 0.463 377 P HA 0.085 nan 4.420 nan 0.000 0.274 377 P C 0.306 177.623 177.300 0.030 0.000 1.256 377 P CA -0.453 62.691 63.100 0.072 0.000 0.795 377 P CB 0.556 32.315 31.700 0.099 0.000 1.038 378 V N -0.818 119.082 119.914 -0.023 0.000 2.535 378 V HA -0.005 4.116 4.120 0.001 0.000 0.246 378 V C 0.674 176.496 176.094 -0.454 0.000 1.045 378 V CA 1.454 63.611 62.300 -0.239 0.000 1.058 378 V CB -0.799 30.895 31.823 -0.214 0.000 0.689 378 V HN 0.368 nan 8.190 nan 0.000 0.461 379 F N -0.282 119.745 119.950 0.128 0.000 2.546 379 F HA 0.451 4.978 4.527 0.001 0.000 0.320 379 F C 0.969 176.830 175.800 0.102 0.000 1.076 379 F CA -0.363 57.714 58.000 0.129 0.000 0.928 379 F CB 1.798 40.874 39.000 0.127 0.000 1.189 379 F HN -0.165 nan 8.300 nan 0.000 0.465 380 T N -1.553 113.173 114.554 0.287 0.000 3.085 380 T HA 0.377 4.728 4.350 0.001 0.000 0.264 380 T C -0.217 174.577 174.700 0.157 0.000 1.019 380 T CA -0.184 62.026 62.100 0.184 0.000 0.910 380 T CB -0.104 68.847 68.868 0.139 0.000 1.059 380 T HN 0.387 nan 8.240 nan 0.000 0.542 381 V N 1.721 121.746 119.914 0.185 0.000 3.141 381 V HA 0.780 4.900 4.120 0.001 0.000 0.312 381 V C -0.759 175.387 176.094 0.086 0.000 1.157 381 V CA -0.784 61.586 62.300 0.116 0.000 1.041 381 V CB 2.370 34.255 31.823 0.104 0.000 1.071 381 V HN 0.571 nan 8.190 nan 0.000 0.441 382 S N 2.325 118.047 115.700 0.037 0.000 2.586 382 S HA 0.594 5.065 4.470 0.001 0.000 0.274 382 S C -0.050 174.510 174.600 -0.067 0.000 1.281 382 S CA 0.141 58.335 58.200 -0.010 0.000 1.035 382 S CB 1.621 64.823 63.200 0.004 0.000 0.962 382 S HN 1.288 nan 8.310 nan 0.000 0.512 383 V N 1.461 121.287 119.914 -0.147 0.000 3.356 383 V HA 0.400 4.521 4.120 0.001 0.000 0.274 383 V C 0.752 176.775 176.094 -0.118 0.000 1.631 383 V CA 0.700 62.906 62.300 -0.157 0.000 1.025 383 V CB 0.076 31.744 31.823 -0.257 0.000 0.840 383 V HN 1.085 nan 8.190 nan 0.000 0.419 384 G N 0.000 108.733 108.800 -0.112 0.000 5.446 384 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 384 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 384 G CA 0.000 45.057 45.100 -0.071 0.000 0.502 384 G HN 0.000 nan 8.290 nan 0.000 0.925