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 3m2r_1_C DATA FIRST_RESID 2 DATA SEQUENCE AQYYPGTTKV AQNRRNFCNP EYELEKLREI SDEDVVKILG HRAPGEEYPS DATA SEQUENCE VHPPLEEMDE PEDAIREMVE PIDGAKAGDR VRYIQFTDSM YFAPAQPYVR DATA SEQUENCE SRAYLCRYRG ADAGTLSGRQ IIETRERDLE KISKELLETE FFDPARSGVR DATA SEQUENCE GKSVHGHSLR LDEDGMMFDM LRRQIYNKDT GRVEMVKNQI GDELDEPVDL DATA SEQUENCE GEPLDEETLM EKTTIYRVDG EAYRDDVEAV EIMQRIHVLR SQGGFN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.280 177.584 -0.506 0.000 1.274 2 A CA 0.000 51.776 52.037 -0.436 0.000 0.836 2 A CB 0.000 18.574 19.000 -0.711 0.000 0.831 3 Q N -0.378 119.155 119.800 -0.445 0.000 2.259 3 Q HA 0.134 4.466 4.340 -0.013 0.000 0.201 3 Q C 0.150 176.107 176.000 -0.071 0.000 0.938 3 Q CA 1.244 56.931 55.803 -0.193 0.000 0.872 3 Q CB 0.126 28.805 28.738 -0.097 0.000 0.971 3 Q HN 0.864 nan 8.270 nan 0.000 0.494 4 Y N -2.394 117.951 120.300 0.074 0.000 2.742 4 Y HA -0.372 4.170 4.550 -0.013 0.000 0.485 4 Y C 0.178 176.201 175.900 0.205 0.000 1.119 4 Y CA 1.679 59.852 58.100 0.122 0.000 2.917 4 Y CB -1.199 37.329 38.460 0.114 0.000 0.951 4 Y HN 0.358 nan 8.280 nan 0.000 0.562 5 Y N 1.777 122.184 120.300 0.179 0.000 2.521 5 Y HA 0.579 5.122 4.550 -0.012 0.000 0.332 5 Y C -2.738 173.226 175.900 0.106 0.000 1.121 5 Y CA -2.502 55.678 58.100 0.133 0.000 1.037 5 Y CB 1.854 40.396 38.460 0.137 0.000 1.330 5 Y HN -0.178 nan 8.280 nan 0.000 0.452 6 P HA 0.714 nan 4.420 nan 0.000 0.278 6 P C -0.520 176.756 177.300 -0.040 0.000 1.266 6 P CA 0.066 63.059 63.100 -0.178 0.000 0.807 6 P CB 1.838 33.402 31.700 -0.227 0.000 1.094 7 G N -0.611 108.218 108.800 0.048 0.000 2.362 7 G HA2 0.188 4.140 3.960 -0.013 0.000 0.656 7 G HA3 0.188 4.140 3.960 -0.013 0.000 0.656 7 G C -0.182 174.793 174.900 0.125 0.000 1.376 7 G CA -0.032 45.147 45.100 0.131 0.000 0.971 7 G HN 0.715 nan 8.290 nan 0.000 0.636 8 T N -2.544 112.084 114.554 0.123 0.000 3.231 8 T HA 0.527 4.870 4.350 -0.013 0.000 0.292 8 T C 0.975 175.734 174.700 0.099 0.000 1.001 8 T CA 1.024 63.176 62.100 0.087 0.000 0.920 8 T CB -0.009 68.893 68.868 0.057 0.000 1.140 8 T HN 1.573 nan 8.240 nan 0.000 0.525 9 T N -0.327 114.316 114.554 0.148 0.000 2.881 9 T HA 0.458 4.801 4.350 -0.013 0.000 0.278 9 T C 1.164 175.906 174.700 0.071 0.000 0.982 9 T CA -0.894 61.287 62.100 0.135 0.000 0.989 9 T CB 1.717 70.731 68.868 0.243 0.000 1.058 9 T HN 0.044 nan 8.240 nan 0.000 0.529 10 K N -0.016 120.407 120.400 0.039 0.000 2.063 10 K HA -0.078 4.234 4.320 -0.013 0.000 0.208 10 K C 2.255 178.822 176.600 -0.056 0.000 1.048 10 K CA 1.069 57.350 56.287 -0.010 0.000 0.928 10 K CB -0.729 31.761 32.500 -0.016 0.000 0.713 10 K HN 0.352 nan 8.250 nan 0.000 0.442 11 V N 1.678 121.538 119.914 -0.089 0.000 2.252 11 V HA -0.338 3.774 4.120 -0.013 0.000 0.249 11 V C 2.427 178.406 176.094 -0.192 0.000 1.056 11 V CA 2.260 64.406 62.300 -0.256 0.000 1.022 11 V CB -0.784 30.648 31.823 -0.652 0.000 0.641 11 V HN 0.435 nan 8.190 nan 0.000 0.445 12 A N -0.879 121.924 122.820 -0.028 0.000 1.902 12 A HA -0.297 4.016 4.320 -0.013 0.000 0.217 12 A C 2.151 179.779 177.584 0.074 0.000 1.181 12 A CA 2.179 54.301 52.037 0.141 0.000 0.623 12 A CB -0.563 18.637 19.000 0.333 0.000 0.818 12 A HN 0.563 nan 8.150 nan 0.000 0.443 13 Q N 0.492 120.301 119.800 0.015 0.000 2.119 13 Q HA -0.143 4.190 4.340 -0.013 0.000 0.201 13 Q C 1.706 177.609 176.000 -0.162 0.000 0.972 13 Q CA 2.010 57.787 55.803 -0.043 0.000 0.847 13 Q CB -0.375 28.334 28.738 -0.048 0.000 0.903 13 Q HN 0.660 nan 8.270 nan 0.000 0.433 14 N N 0.120 118.713 118.700 -0.178 0.000 2.120 14 N HA -0.135 4.597 4.740 -0.013 0.000 0.188 14 N C 1.612 177.003 175.510 -0.200 0.000 1.024 14 N CA 1.381 54.270 53.050 -0.269 0.000 0.852 14 N CB -0.253 38.128 38.487 -0.176 0.000 1.003 14 N HN 0.301 nan 8.380 nan 0.000 0.424 15 R N 0.759 121.186 120.500 -0.123 0.000 2.091 15 R HA 0.019 4.351 4.340 -0.013 0.000 0.238 15 R C 2.279 178.518 176.300 -0.101 0.000 1.136 15 R CA 1.052 57.084 56.100 -0.115 0.000 0.959 15 R CB -0.157 29.951 30.300 -0.319 0.000 0.856 15 R HN 0.280 nan 8.270 nan 0.000 0.437 16 R N 0.302 120.760 120.500 -0.071 0.000 2.081 16 R HA -0.065 4.267 4.340 -0.013 0.000 0.235 16 R C 1.968 178.098 176.300 -0.283 0.000 1.131 16 R CA 1.326 57.393 56.100 -0.055 0.000 0.960 16 R CB -0.302 30.043 30.300 0.075 0.000 0.856 16 R HN 0.244 nan 8.270 nan 0.000 0.436 17 N N 0.437 118.877 118.700 -0.434 0.000 2.120 17 N HA -0.141 4.591 4.740 -0.013 0.000 0.188 17 N C 1.562 176.691 175.510 -0.635 0.000 1.024 17 N CA 1.292 53.834 53.050 -0.847 0.000 0.852 17 N CB -0.388 37.108 38.487 -1.652 0.000 1.003 17 N HN 0.084 nan 8.380 nan 0.000 0.424 18 F N 0.790 120.462 119.950 -0.463 0.000 2.216 18 F HA -0.124 4.395 4.527 -0.014 0.000 0.300 18 F C 2.396 178.051 175.800 -0.242 0.000 1.085 18 F CA 0.508 58.296 58.000 -0.352 0.000 1.326 18 F CB -0.575 38.205 39.000 -0.367 0.000 1.027 18 F HN 0.073 nan 8.300 nan 0.000 0.497 19 C N -0.800 118.395 119.300 -0.175 0.000 2.464 19 C HA -0.004 4.448 4.460 -0.013 0.000 0.278 19 C C 1.225 175.853 174.990 -0.604 0.000 1.375 19 C CA -0.125 58.669 59.018 -0.372 0.000 1.761 19 C CB -1.290 26.077 27.740 -0.621 0.000 1.944 19 C HN 0.235 nan 8.230 nan 0.000 0.509 20 N N 1.341 119.680 118.700 -0.602 0.000 2.401 20 N HA 0.126 4.858 4.740 -0.013 0.000 0.255 20 N C -1.857 173.625 175.510 -0.046 0.000 1.110 20 N CA -1.770 51.064 53.050 -0.360 0.000 0.949 20 N CB 1.157 39.570 38.487 -0.124 0.000 1.110 20 N HN 0.145 nan 8.380 nan 0.000 0.490 21 P HA -0.020 nan 4.420 nan 0.000 0.226 21 P C 0.477 177.812 177.300 0.058 0.000 1.153 21 P CA 0.942 64.061 63.100 0.033 0.000 0.777 21 P CB 0.417 32.137 31.700 0.033 0.000 0.794 22 E N -1.649 118.602 120.200 0.084 0.000 2.204 22 E HA -0.140 4.203 4.350 -0.013 0.000 0.194 22 E C 0.387 177.025 176.600 0.062 0.000 0.989 22 E CA 0.264 56.708 56.400 0.074 0.000 0.824 22 E CB -0.314 29.441 29.700 0.092 0.000 0.756 22 E HN 0.284 nan 8.360 nan 0.000 0.477 23 Y N 2.200 122.479 120.300 -0.035 0.000 2.402 23 Y HA 0.028 4.571 4.550 -0.012 0.000 0.333 23 Y C -0.045 175.816 175.900 -0.065 0.000 1.076 23 Y CA -0.453 57.608 58.100 -0.065 0.000 1.299 23 Y CB 0.502 38.890 38.460 -0.119 0.000 1.197 23 Y HN -0.190 nan 8.280 nan 0.000 0.517 24 E N 7.438 127.199 120.200 -0.732 0.000 2.070 24 E HA 0.198 4.540 4.350 -0.013 0.000 0.282 24 E C -0.885 175.270 176.600 -0.742 0.000 1.104 24 E CA -0.487 55.600 56.400 -0.521 0.000 0.876 24 E CB 0.298 29.788 29.700 -0.350 0.000 1.055 24 E HN 0.794 nan 8.360 nan 0.000 0.401 25 L N 4.093 125.116 121.223 -0.334 0.000 2.525 25 L HA -0.017 4.315 4.340 -0.013 0.000 0.278 25 L C 0.867 177.662 176.870 -0.125 0.000 1.218 25 L CA 0.595 55.351 54.840 -0.140 0.000 0.878 25 L CB 0.212 42.324 42.059 0.088 0.000 1.127 25 L HN 0.621 nan 8.230 nan 0.000 0.492 26 E N 4.057 124.208 120.200 -0.083 0.000 2.290 26 E HA 0.044 4.387 4.350 -0.013 0.000 0.277 26 E C -0.359 176.253 176.600 0.020 0.000 1.035 26 E CA -0.545 55.828 56.400 -0.045 0.000 0.873 26 E CB 0.726 30.415 29.700 -0.019 0.000 1.029 26 E HN 0.335 nan 8.360 nan 0.000 0.419 27 K N 4.938 125.348 120.400 0.018 0.000 2.312 27 K HA 0.129 4.441 4.320 -0.013 0.000 0.287 27 K C 0.295 176.927 176.600 0.054 0.000 1.062 27 K CA -0.138 56.178 56.287 0.050 0.000 0.934 27 K CB 0.502 33.024 32.500 0.037 0.000 1.027 27 K HN 0.647 nan 8.250 nan 0.000 0.478 28 L N 4.499 125.771 121.223 0.081 0.000 2.672 28 L HA 0.217 4.550 4.340 -0.013 0.000 0.236 28 L C 0.501 177.420 176.870 0.082 0.000 1.092 28 L CA -0.228 54.659 54.840 0.079 0.000 0.887 28 L CB 0.138 42.257 42.059 0.100 0.000 1.168 28 L HN 0.658 nan 8.230 nan 0.000 0.502 29 R N -0.301 120.253 120.500 0.090 0.000 2.692 29 R HA 0.530 4.862 4.340 -0.013 0.000 0.269 29 R C -1.411 174.930 176.300 0.069 0.000 1.030 29 R CA -0.790 55.361 56.100 0.084 0.000 0.882 29 R CB 1.804 32.174 30.300 0.117 0.000 1.250 29 R HN -0.252 nan 8.270 nan 0.000 0.465 30 E N 2.061 122.292 120.200 0.052 0.000 2.166 30 E HA 0.522 4.864 4.350 -0.013 0.000 0.275 30 E C -1.213 175.408 176.600 0.034 0.000 0.941 30 E CA -0.647 55.776 56.400 0.039 0.000 0.784 30 E CB 1.314 31.030 29.700 0.027 0.000 1.115 30 E HN 0.553 nan 8.360 nan 0.000 0.399 31 I N 3.335 123.920 120.570 0.025 0.000 2.533 31 I HA 0.274 4.437 4.170 -0.013 0.000 0.290 31 I C -0.084 176.034 176.117 0.001 0.000 1.056 31 I CA -1.047 60.260 61.300 0.012 0.000 1.057 31 I CB 2.082 40.086 38.000 0.007 0.000 1.240 31 I HN 0.615 nan 8.210 nan 0.000 0.423 32 S N 2.686 118.384 115.700 -0.004 0.000 2.584 32 S HA 0.103 4.565 4.470 -0.013 0.000 0.270 32 S C 0.587 175.177 174.600 -0.017 0.000 1.346 32 S CA -0.456 57.738 58.200 -0.009 0.000 1.018 32 S CB 1.073 64.266 63.200 -0.012 0.000 0.899 32 S HN 0.578 nan 8.310 nan 0.000 0.542 33 D N 0.982 121.373 120.400 -0.016 0.000 2.104 33 D HA -0.153 4.479 4.640 -0.013 0.000 0.194 33 D C 1.746 178.028 176.300 -0.031 0.000 0.994 33 D CA 1.852 55.840 54.000 -0.020 0.000 0.830 33 D CB -0.466 40.326 40.800 -0.013 0.000 0.959 33 D HN 0.893 nan 8.370 nan 0.000 0.452 34 E N 0.340 120.521 120.200 -0.032 0.000 2.085 34 E HA -0.199 4.143 4.350 -0.013 0.000 0.194 34 E C 1.257 177.829 176.600 -0.048 0.000 0.994 34 E CA 1.260 57.635 56.400 -0.041 0.000 0.801 34 E CB 0.153 29.831 29.700 -0.037 0.000 0.743 34 E HN 0.103 nan 8.360 nan 0.000 0.453 35 D N -0.251 120.125 120.400 -0.041 0.000 2.178 35 D HA -0.112 4.520 4.640 -0.013 0.000 0.202 35 D C 1.971 178.233 176.300 -0.063 0.000 0.974 35 D CA 0.629 54.601 54.000 -0.046 0.000 0.841 35 D CB 0.017 40.798 40.800 -0.030 0.000 0.953 35 D HN 0.105 nan 8.370 nan 0.000 0.478 36 V N 0.450 120.328 119.914 -0.060 0.000 2.358 36 V HA -0.179 3.934 4.120 -0.013 0.000 0.246 36 V C 2.593 178.628 176.094 -0.099 0.000 1.047 36 V CA 0.884 63.137 62.300 -0.079 0.000 1.035 36 V CB -0.283 31.502 31.823 -0.063 0.000 0.658 36 V HN 0.062 nan 8.190 nan 0.000 0.452 37 V N -0.239 119.626 119.914 -0.081 0.000 2.343 37 V HA -0.285 3.827 4.120 -0.013 0.000 0.247 37 V C 2.410 178.428 176.094 -0.126 0.000 1.051 37 V CA 2.038 64.282 62.300 -0.093 0.000 1.036 37 V CB -0.694 31.085 31.823 -0.074 0.000 0.654 37 V HN 0.531 nan 8.190 nan 0.000 0.451 38 K N -0.136 120.199 120.400 -0.109 0.000 2.002 38 K HA -0.103 4.210 4.320 -0.013 0.000 0.209 38 K C 2.062 178.574 176.600 -0.146 0.000 1.048 38 K CA 1.687 57.907 56.287 -0.111 0.000 0.930 38 K CB -0.326 32.127 32.500 -0.079 0.000 0.714 38 K HN 0.353 nan 8.250 nan 0.000 0.438 39 I N 1.169 121.652 120.570 -0.145 0.000 2.208 39 I HA -0.310 3.852 4.170 -0.013 0.000 0.245 39 I C 2.164 178.121 176.117 -0.267 0.000 1.097 39 I CA 1.213 62.409 61.300 -0.173 0.000 1.363 39 I CB -0.242 37.663 38.000 -0.159 0.000 1.051 39 I HN 0.156 nan 8.210 nan 0.000 0.413 40 L N 0.371 121.405 121.223 -0.315 0.000 2.046 40 L HA -0.136 4.197 4.340 -0.013 0.000 0.208 40 L C 1.802 178.194 176.870 -0.795 0.000 1.077 40 L CA 1.355 55.867 54.840 -0.546 0.000 0.747 40 L CB -0.901 40.893 42.059 -0.442 0.000 0.896 40 L HN 0.540 nan 8.230 nan 0.000 0.432 41 G N -1.493 107.001 108.800 -0.509 0.000 2.143 41 G HA2 -0.271 3.681 3.960 -0.013 0.000 0.248 41 G HA3 -0.271 3.681 3.960 -0.013 0.000 0.248 41 G C 0.560 175.251 174.900 -0.348 0.000 0.991 41 G CA 0.497 45.372 45.100 -0.375 0.000 0.689 41 G HN 0.444 nan 8.290 nan 0.000 0.522 42 H N -0.220 118.786 119.070 -0.108 0.000 2.516 42 H HA 0.167 4.715 4.556 -0.013 0.000 0.284 42 H C 1.714 177.009 175.328 -0.054 0.000 0.999 42 H CA 1.415 57.417 56.048 -0.077 0.000 1.303 42 H CB 0.524 30.232 29.762 -0.089 0.000 1.452 42 H HN 0.853 nan 8.280 nan 0.000 0.530 43 R N -0.175 120.340 120.500 0.025 0.000 2.774 43 R HA 0.733 5.065 4.340 -0.013 0.000 0.272 43 R C -1.066 175.197 176.300 -0.060 0.000 1.000 43 R CA -0.906 55.183 56.100 -0.018 0.000 0.906 43 R CB 1.730 32.009 30.300 -0.035 0.000 1.227 43 R HN -0.026 nan 8.270 nan 0.000 0.468 44 A N 2.062 124.844 122.820 -0.064 0.000 2.286 44 A HA 0.547 4.860 4.320 -0.013 0.000 0.286 44 A C -2.140 175.395 177.584 -0.083 0.000 1.097 44 A CA -1.834 50.163 52.037 -0.066 0.000 0.821 44 A CB 0.046 19.014 19.000 -0.053 0.000 1.076 44 A HN 0.689 nan 8.150 nan 0.000 0.490 45 P HA 0.207 nan 4.420 nan 0.000 0.271 45 P C 0.799 178.050 177.300 -0.081 0.000 1.216 45 P CA 1.382 64.434 63.100 -0.079 0.000 0.771 45 P CB 0.959 32.622 31.700 -0.062 0.000 0.864 46 G N 1.857 110.598 108.800 -0.099 0.000 2.184 46 G HA2 -0.286 3.667 3.960 -0.013 0.000 0.264 46 G HA3 -0.286 3.667 3.960 -0.013 0.000 0.264 46 G C 0.179 175.016 174.900 -0.106 0.000 0.975 46 G CA 0.345 45.389 45.100 -0.094 0.000 0.642 46 G HN 0.722 nan 8.290 nan 0.000 0.536 47 E N 1.217 121.344 120.200 -0.122 0.000 2.316 47 E HA 0.321 4.663 4.350 -0.013 0.000 0.275 47 E C 0.339 176.823 176.600 -0.193 0.000 1.029 47 E CA -0.542 55.784 56.400 -0.123 0.000 0.871 47 E CB 0.350 29.990 29.700 -0.100 0.000 1.022 47 E HN 0.328 nan 8.360 nan 0.000 0.418 48 E N 2.874 122.987 120.200 -0.146 0.000 2.415 48 E HA -0.054 4.288 4.350 -0.013 0.000 0.262 48 E C -0.636 175.874 176.600 -0.150 0.000 1.038 48 E CA 0.290 56.597 56.400 -0.155 0.000 0.921 48 E CB 0.178 29.847 29.700 -0.052 0.000 0.950 48 E HN 0.414 nan 8.360 nan 0.000 0.438 49 Y N 1.842 122.125 120.300 -0.029 0.000 2.721 49 Y HA 0.034 4.576 4.550 -0.013 0.000 0.329 49 Y C -1.544 174.331 175.900 -0.041 0.000 1.211 49 Y CA -1.034 57.044 58.100 -0.037 0.000 1.512 49 Y CB -0.521 37.913 38.460 -0.044 0.000 1.249 49 Y HN 0.259 nan 8.280 nan 0.000 0.549 50 P HA 0.220 nan 4.420 nan 0.000 0.274 50 P C -0.824 176.486 177.300 0.017 0.000 1.246 50 P CA -0.365 62.758 63.100 0.038 0.000 0.795 50 P CB 0.917 32.629 31.700 0.020 0.000 1.006 51 S N -0.168 115.523 115.700 -0.015 0.000 2.568 51 S HA 0.291 4.753 4.470 -0.013 0.000 0.302 51 S C 0.571 175.126 174.600 -0.074 0.000 1.082 51 S CA -0.600 57.559 58.200 -0.067 0.000 1.009 51 S CB 1.756 64.918 63.200 -0.063 0.000 1.069 51 S HN 0.286 nan 8.310 nan 0.000 0.500 52 V N 1.728 121.557 119.914 -0.141 0.000 3.431 52 V HA 0.223 4.335 4.120 -0.013 0.000 0.253 52 V C -0.238 175.850 176.094 -0.009 0.000 1.184 52 V CA 1.244 63.500 62.300 -0.075 0.000 1.104 52 V CB -0.410 31.380 31.823 -0.056 0.000 0.799 52 V HN 1.022 nan 8.190 nan 0.000 0.462 53 H N -2.220 116.848 119.070 -0.003 0.000 2.990 53 H HA 0.703 5.251 4.556 -0.013 0.000 0.336 53 H C -3.220 172.107 175.328 -0.002 0.000 1.306 53 H CA -2.537 53.510 56.048 -0.002 0.000 1.118 53 H CB 0.351 30.110 29.762 -0.004 0.000 1.856 53 H HN -0.195 nan 8.280 nan 0.000 0.538 54 P HA 0.185 nan 4.420 nan 0.000 0.272 54 P C -2.559 174.855 177.300 0.189 0.000 1.240 54 P CA -1.126 62.056 63.100 0.137 0.000 0.791 54 P CB -0.192 31.564 31.700 0.092 0.000 0.978 55 P HA 0.049 nan 4.420 nan 0.000 0.267 55 P C 0.967 178.323 177.300 0.093 0.000 1.200 55 P CA 0.280 63.428 63.100 0.079 0.000 0.772 55 P CB 0.252 31.974 31.700 0.036 0.000 0.855 56 L N 1.398 122.676 121.223 0.091 0.000 2.079 56 L HA -0.201 4.131 4.340 -0.013 0.000 0.210 56 L C 2.167 179.054 176.870 0.028 0.000 1.081 56 L CA 1.571 56.444 54.840 0.056 0.000 0.752 56 L CB -0.729 41.355 42.059 0.043 0.000 0.896 56 L HN 0.479 nan 8.230 nan 0.000 0.433 57 E N 0.423 120.640 120.200 0.027 0.000 2.209 57 E HA -0.220 4.122 4.350 -0.013 0.000 0.196 57 E C 1.784 178.393 176.600 0.016 0.000 0.993 57 E CA 1.116 57.527 56.400 0.017 0.000 0.819 57 E CB -0.018 29.691 29.700 0.016 0.000 0.745 57 E HN 0.611 nan 8.360 nan 0.000 0.477 58 E N -0.593 119.621 120.200 0.023 0.000 2.481 58 E HA 0.042 4.384 4.350 -0.013 0.000 0.195 58 E C 1.554 178.163 176.600 0.015 0.000 1.047 58 E CA 0.066 56.478 56.400 0.020 0.000 0.867 58 E CB 0.143 29.858 29.700 0.026 0.000 0.858 58 E HN 0.206 nan 8.360 nan 0.000 0.513 59 M N 0.005 119.612 119.600 0.011 0.000 2.441 59 M HA 0.017 4.490 4.480 -0.013 0.000 0.244 59 M C -0.073 176.224 176.300 -0.006 0.000 1.122 59 M CA 0.149 55.448 55.300 -0.000 0.000 1.041 59 M CB 0.336 32.928 32.600 -0.014 0.000 1.438 59 M HN -0.112 nan 8.290 nan 0.000 0.484 60 D N 3.039 123.438 120.400 -0.003 0.000 2.697 60 D HA -0.154 4.478 4.640 -0.013 0.000 0.238 60 D C -0.645 175.649 176.300 -0.008 0.000 1.152 60 D CA 0.587 54.585 54.000 -0.004 0.000 0.666 60 D CB -0.237 40.562 40.800 -0.002 0.000 1.037 60 D HN 0.505 nan 8.370 nan 0.000 0.423 61 E N 0.481 120.674 120.200 -0.012 0.000 2.383 61 E HA 0.388 4.730 4.350 -0.013 0.000 0.264 61 E C -1.635 174.958 176.600 -0.011 0.000 1.050 61 E CA -1.501 54.889 56.400 -0.016 0.000 0.896 61 E CB 0.189 29.876 29.700 -0.023 0.000 0.982 61 E HN 0.263 nan 8.360 nan 0.000 0.424 62 P HA -0.052 nan 4.420 nan 0.000 0.271 62 P C -0.334 176.963 177.300 -0.007 0.000 1.244 62 P CA -0.211 62.884 63.100 -0.008 0.000 0.793 62 P CB 0.479 32.174 31.700 -0.008 0.000 0.984 63 E N 0.260 120.458 120.200 -0.004 0.000 2.398 63 E HA 0.138 4.481 4.350 -0.013 0.000 0.263 63 E C -0.701 175.897 176.600 -0.003 0.000 1.046 63 E CA -0.080 56.318 56.400 -0.003 0.000 0.908 63 E CB 0.235 29.934 29.700 -0.002 0.000 0.963 63 E HN 0.401 nan 8.360 nan 0.000 0.431 64 D N 2.399 122.797 120.400 -0.002 0.000 2.614 64 D HA 0.130 4.763 4.640 -0.013 0.000 0.203 64 D C -0.235 176.065 176.300 -0.000 0.000 1.312 64 D CA 0.058 54.057 54.000 -0.002 0.000 0.889 64 D CB 0.954 41.752 40.800 -0.004 0.000 1.615 64 D HN 0.398 nan 8.370 nan 0.000 0.567 65 A N 4.240 127.061 122.820 0.001 0.000 1.972 65 A HA -0.087 4.225 4.320 -0.013 0.000 0.219 65 A C 1.980 179.566 177.584 0.004 0.000 1.169 65 A CA 0.947 52.986 52.037 0.003 0.000 0.635 65 A CB -0.297 18.705 19.000 0.003 0.000 0.810 65 A HN 0.646 nan 8.150 nan 0.000 0.446 66 I N -0.660 119.912 120.570 0.004 0.000 2.233 66 I HA -0.134 4.028 4.170 -0.013 0.000 0.243 66 I C 2.511 178.632 176.117 0.006 0.000 1.093 66 I CA 1.272 62.576 61.300 0.006 0.000 1.380 66 I CB -1.218 36.786 38.000 0.006 0.000 1.067 66 I HN 0.403 nan 8.210 nan 0.000 0.413 67 R N 1.315 121.816 120.500 0.003 0.000 2.091 67 R HA -0.206 4.127 4.340 -0.013 0.000 0.238 67 R C 2.039 178.341 176.300 0.004 0.000 1.136 67 R CA 1.640 57.742 56.100 0.003 0.000 0.959 67 R CB -0.083 30.216 30.300 -0.002 0.000 0.856 67 R HN 0.431 nan 8.270 nan 0.000 0.437 68 E N -0.313 119.889 120.200 0.004 0.000 2.153 68 E HA -0.177 4.166 4.350 -0.013 0.000 0.194 68 E C 1.888 178.492 176.600 0.007 0.000 0.988 68 E CA 1.426 57.829 56.400 0.005 0.000 0.811 68 E CB -0.001 29.702 29.700 0.004 0.000 0.746 68 E HN 0.392 nan 8.360 nan 0.000 0.466 69 M N 0.181 119.786 119.600 0.008 0.000 2.541 69 M HA 0.039 4.512 4.480 -0.013 0.000 0.252 69 M C -0.071 176.236 176.300 0.012 0.000 1.125 69 M CA 0.303 55.609 55.300 0.010 0.000 1.091 69 M CB 0.956 33.562 32.600 0.010 0.000 1.420 69 M HN -0.173 nan 8.290 nan 0.000 0.486 70 V N 1.387 121.309 119.914 0.012 0.000 2.347 70 V HA 0.171 4.283 4.120 -0.013 0.000 0.280 70 V C -0.253 175.850 176.094 0.015 0.000 1.021 70 V CA -0.776 61.533 62.300 0.015 0.000 0.847 70 V CB 1.258 33.091 31.823 0.016 0.000 0.990 70 V HN 0.138 nan 8.190 nan 0.000 0.444 71 E N 8.685 128.895 120.200 0.016 0.000 2.290 71 E HA 0.296 4.638 4.350 -0.013 0.000 0.277 71 E C -2.148 174.461 176.600 0.015 0.000 1.035 71 E CA -1.370 55.038 56.400 0.014 0.000 0.873 71 E CB 0.838 30.547 29.700 0.015 0.000 1.029 71 E HN 0.481 nan 8.360 nan 0.000 0.419 72 P HA 0.075 nan 4.420 nan 0.000 0.271 72 P C 0.121 177.425 177.300 0.007 0.000 1.218 72 P CA -0.213 62.895 63.100 0.013 0.000 0.780 72 P CB 0.414 32.123 31.700 0.016 0.000 0.901 73 I N -1.036 119.535 120.570 0.002 0.000 2.938 73 I HA 0.059 4.221 4.170 -0.013 0.000 0.285 73 I C 0.778 176.878 176.117 -0.029 0.000 1.182 73 I CA -0.185 61.108 61.300 -0.011 0.000 1.388 73 I CB 0.102 38.092 38.000 -0.016 0.000 1.390 73 I HN 0.117 nan 8.210 nan 0.000 0.600 74 D N 3.669 124.042 120.400 -0.045 0.000 2.149 74 D HA -0.101 4.532 4.640 -0.013 0.000 0.198 74 D C 2.132 178.375 176.300 -0.096 0.000 0.990 74 D CA 1.827 55.790 54.000 -0.061 0.000 0.839 74 D CB -0.371 40.388 40.800 -0.069 0.000 0.948 74 D HN 0.904 nan 8.370 nan 0.000 0.460 75 G N 0.422 109.144 108.800 -0.131 0.000 2.443 75 G HA2 -0.094 3.858 3.960 -0.013 0.000 0.219 75 G HA3 -0.094 3.858 3.960 -0.013 0.000 0.219 75 G C 1.657 176.487 174.900 -0.116 0.000 1.131 75 G CA 0.922 45.917 45.100 -0.174 0.000 0.775 75 G HN 0.389 nan 8.290 nan 0.000 0.547 76 A N 1.063 123.850 122.820 -0.056 0.000 1.897 76 A HA 0.074 4.386 4.320 -0.013 0.000 0.215 76 A C 2.269 179.875 177.584 0.035 0.000 1.181 76 A CA 1.700 53.741 52.037 0.007 0.000 0.620 76 A CB -0.304 18.715 19.000 0.032 0.000 0.821 76 A HN 0.335 nan 8.150 nan 0.000 0.443 77 K N -0.204 120.199 120.400 0.006 0.000 2.113 77 K HA -0.130 4.183 4.320 -0.013 0.000 0.208 77 K C 2.044 178.648 176.600 0.008 0.000 1.047 77 K CA 1.304 57.600 56.287 0.015 0.000 0.928 77 K CB -0.279 32.218 32.500 -0.004 0.000 0.716 77 K HN 0.454 nan 8.250 nan 0.000 0.446 78 A N 0.101 122.899 122.820 -0.037 0.000 2.123 78 A HA 0.172 4.484 4.320 -0.013 0.000 0.214 78 A C 1.471 179.001 177.584 -0.089 0.000 1.152 78 A CA 0.929 52.933 52.037 -0.055 0.000 0.728 78 A CB -0.117 18.828 19.000 -0.091 0.000 0.814 78 A HN 0.411 nan 8.150 nan 0.000 0.464 79 G N 0.048 108.755 108.800 -0.153 0.000 2.137 79 G HA2 -0.194 3.758 3.960 -0.013 0.000 0.237 79 G HA3 -0.194 3.758 3.960 -0.013 0.000 0.237 79 G C -0.464 174.190 174.900 -0.410 0.000 1.002 79 G CA 0.125 44.949 45.100 -0.460 0.000 0.702 79 G HN 0.450 nan 8.290 nan 0.000 0.515 80 D N 0.229 120.477 120.400 -0.253 0.000 2.419 80 D HA 0.234 4.867 4.640 -0.013 0.000 0.236 80 D C 1.393 177.586 176.300 -0.179 0.000 1.165 80 D CA 0.141 54.027 54.000 -0.190 0.000 0.882 80 D CB 0.446 41.116 40.800 -0.218 0.000 1.201 80 D HN 0.454 nan 8.370 nan 0.000 0.443 81 R N 0.136 120.567 120.500 -0.116 0.000 2.734 81 R HA 0.179 4.511 4.340 -0.013 0.000 0.266 81 R C -0.377 175.865 176.300 -0.097 0.000 1.044 81 R CA -0.371 55.674 56.100 -0.092 0.000 1.128 81 R CB 0.394 30.655 30.300 -0.066 0.000 1.010 81 R HN 0.160 nan 8.270 nan 0.000 0.461 82 V N 4.295 124.164 119.914 -0.075 0.000 2.461 82 V HA 0.252 4.364 4.120 -0.013 0.000 0.275 82 V C 0.399 176.433 176.094 -0.100 0.000 1.047 82 V CA -0.091 62.167 62.300 -0.070 0.000 0.955 82 V CB 0.945 32.752 31.823 -0.028 0.000 0.988 82 V HN 0.632 nan 8.190 nan 0.000 0.471 83 R N 3.020 123.426 120.500 -0.158 0.000 2.987 83 R HA 0.626 4.958 4.340 -0.013 0.000 0.248 83 R C -1.076 175.147 176.300 -0.129 0.000 1.264 83 R CA -0.802 55.121 56.100 -0.295 0.000 1.026 83 R CB 1.928 31.747 30.300 -0.800 0.000 1.286 83 R HN 0.710 nan 8.270 nan 0.000 0.483 84 Y N -1.722 118.467 120.300 -0.184 0.000 2.605 84 Y HA 0.816 5.359 4.550 -0.013 0.000 0.343 84 Y C -0.823 175.135 175.900 0.096 0.000 1.036 84 Y CA -1.268 56.828 58.100 -0.007 0.000 1.065 84 Y CB 1.550 40.008 38.460 -0.003 0.000 1.288 84 Y HN 0.500 nan 8.280 nan 0.000 0.481 85 I N 1.931 122.538 120.570 0.061 0.000 2.686 85 I HA 0.446 4.608 4.170 -0.013 0.000 0.295 85 I C -1.665 174.524 176.117 0.120 0.000 1.114 85 I CA -0.758 60.511 61.300 -0.051 0.000 1.038 85 I CB 2.250 40.174 38.000 -0.126 0.000 1.238 85 I HN 0.931 nan 8.210 nan 0.000 0.420 86 Q N 5.773 125.552 119.800 -0.035 0.000 2.331 86 Q HA 0.544 4.877 4.340 -0.013 0.000 0.272 86 Q C -2.175 173.657 176.000 -0.280 0.000 1.062 86 Q CA -0.520 55.291 55.803 0.013 0.000 0.806 86 Q CB 2.142 30.947 28.738 0.112 0.000 1.312 86 Q HN 0.585 nan 8.270 nan 0.000 0.431 87 F N 0.502 120.509 119.950 0.095 0.000 2.563 87 F HA 0.539 5.058 4.527 -0.013 0.000 0.316 87 F C -0.163 175.683 175.800 0.076 0.000 1.076 87 F CA -0.603 57.462 58.000 0.107 0.000 0.921 87 F CB 2.765 41.846 39.000 0.135 0.000 1.209 87 F HN 0.339 nan 8.300 nan 0.000 0.462 88 T N 1.701 116.422 114.554 0.278 0.000 2.797 88 T HA 0.390 4.733 4.350 -0.013 0.000 0.279 88 T C -1.340 173.476 174.700 0.194 0.000 0.991 88 T CA -0.777 61.433 62.100 0.183 0.000 0.979 88 T CB 1.060 70.024 68.868 0.160 0.000 0.943 88 T HN 0.324 nan 8.240 nan 0.000 0.444 89 D N 1.682 122.155 120.400 0.122 0.000 2.502 89 D HA 0.271 4.903 4.640 -0.013 0.000 0.249 89 D C -0.188 176.161 176.300 0.081 0.000 1.092 89 D CA -0.317 53.737 54.000 0.091 0.000 0.839 89 D CB 2.084 42.902 40.800 0.031 0.000 1.264 89 D HN 0.427 nan 8.370 nan 0.000 0.511 90 S N 1.631 117.376 115.700 0.075 0.000 2.560 90 S HA 0.042 4.505 4.470 -0.013 0.000 0.284 90 S C 1.551 176.118 174.600 -0.056 0.000 1.327 90 S CA -0.199 58.036 58.200 0.058 0.000 1.055 90 S CB 0.498 63.767 63.200 0.115 0.000 0.868 90 S HN 0.374 nan 8.310 nan 0.000 0.506 91 M N 3.653 123.142 119.600 -0.184 0.000 2.630 91 M HA -0.001 4.471 4.480 -0.013 0.000 0.254 91 M C -0.394 175.468 176.300 -0.729 0.000 1.092 91 M CA 0.815 55.863 55.300 -0.419 0.000 1.087 91 M CB -0.199 32.122 32.600 -0.464 0.000 1.453 91 M HN 0.665 nan 8.290 nan 0.000 0.509 92 Y N 0.197 120.372 120.300 -0.208 0.000 2.830 92 Y HA 0.156 4.698 4.550 -0.012 0.000 0.371 92 Y C -0.394 175.456 175.900 -0.083 0.000 1.246 92 Y CA -0.597 57.358 58.100 -0.242 0.000 1.890 92 Y CB -1.272 37.165 38.460 -0.037 0.000 1.995 92 Y HN 0.117 nan 8.280 nan 0.000 0.430 93 F N -1.631 118.336 119.950 0.029 0.000 2.965 93 F HA -0.272 4.247 4.527 -0.014 0.000 0.287 93 F C 1.162 176.972 175.800 0.016 0.000 0.790 93 F CA -0.305 57.708 58.000 0.020 0.000 1.279 93 F CB -1.804 37.222 39.000 0.042 0.000 1.409 93 F HN 0.314 nan 8.300 nan 0.000 0.446 94 A N 0.936 123.811 122.820 0.091 0.000 2.507 94 A HA 0.395 4.708 4.320 -0.013 0.000 0.235 94 A C -0.634 176.990 177.584 0.065 0.000 1.070 94 A CA -0.202 51.876 52.037 0.067 0.000 0.768 94 A CB 0.076 19.095 19.000 0.030 0.000 1.011 94 A HN 0.111 nan 8.150 nan 0.000 0.502 95 P HA -0.010 nan 4.420 nan 0.000 0.214 95 P C 0.671 178.009 177.300 0.064 0.000 1.162 95 P CA 1.823 64.995 63.100 0.119 0.000 0.874 95 P CB 0.027 31.830 31.700 0.171 0.000 0.784 96 A N -0.203 122.577 122.820 -0.067 0.000 2.264 96 A HA 0.550 4.862 4.320 -0.013 0.000 0.304 96 A C 0.097 177.590 177.584 -0.151 0.000 1.100 96 A CA -0.177 51.681 52.037 -0.299 0.000 0.839 96 A CB 0.678 19.494 19.000 -0.306 0.000 1.121 96 A HN 0.009 nan 8.150 nan 0.000 0.496 97 Q N -0.889 118.794 119.800 -0.196 0.000 2.565 97 Q HA 0.316 4.649 4.340 -0.013 0.000 0.294 97 Q C -2.361 173.526 176.000 -0.190 0.000 1.005 97 Q CA -1.582 54.133 55.803 -0.148 0.000 0.771 97 Q CB 1.072 29.732 28.738 -0.130 0.000 1.486 97 Q HN 0.320 nan 8.270 nan 0.000 0.422 98 P HA -0.123 nan 4.420 nan 0.000 0.214 98 P C 0.917 177.986 177.300 -0.385 0.000 1.163 98 P CA 1.656 64.563 63.100 -0.321 0.000 0.883 98 P CB 0.067 31.524 31.700 -0.406 0.000 0.788 99 Y N -1.332 118.875 120.300 -0.154 0.000 2.395 99 Y HA -0.084 4.458 4.550 -0.012 0.000 0.293 99 Y C 2.336 178.132 175.900 -0.173 0.000 1.123 99 Y CA 0.493 58.507 58.100 -0.144 0.000 1.227 99 Y CB -1.325 37.072 38.460 -0.105 0.000 1.012 99 Y HN -0.264 nan 8.280 nan 0.000 0.552 100 V N 0.185 120.044 119.914 -0.092 0.000 2.332 100 V HA -0.351 3.762 4.120 -0.013 0.000 0.248 100 V C 2.305 178.283 176.094 -0.194 0.000 1.055 100 V CA 2.005 64.207 62.300 -0.164 0.000 1.038 100 V CB -0.421 31.253 31.823 -0.247 0.000 0.651 100 V HN 0.356 nan 8.190 nan 0.000 0.450 101 R N -0.421 119.905 120.500 -0.290 0.000 2.073 101 R HA -0.127 4.206 4.340 -0.013 0.000 0.234 101 R C 2.579 178.433 176.300 -0.745 0.000 1.134 101 R CA 1.791 57.575 56.100 -0.527 0.000 0.952 101 R CB -0.535 29.359 30.300 -0.675 0.000 0.850 101 R HN 0.428 nan 8.270 nan 0.000 0.433 102 S N 0.340 115.764 115.700 -0.460 0.000 2.383 102 S HA -0.065 4.397 4.470 -0.013 0.000 0.227 102 S C 1.827 176.390 174.600 -0.062 0.000 1.026 102 S CA 0.984 59.010 58.200 -0.290 0.000 0.981 102 S CB -0.085 63.046 63.200 -0.115 0.000 0.818 102 S HN 0.279 nan 8.310 nan 0.000 0.472 103 R N 1.259 121.750 120.500 -0.015 0.000 2.083 103 R HA -0.072 4.261 4.340 -0.013 0.000 0.237 103 R C 2.588 178.929 176.300 0.069 0.000 1.137 103 R CA 1.466 57.599 56.100 0.056 0.000 0.951 103 R CB -0.552 29.782 30.300 0.058 0.000 0.851 103 R HN 0.402 nan 8.270 nan 0.000 0.434 104 A N 0.417 123.272 122.820 0.058 0.000 1.933 104 A HA -0.167 4.145 4.320 -0.013 0.000 0.218 104 A C 1.803 179.514 177.584 0.212 0.000 1.175 104 A CA 1.150 53.276 52.037 0.148 0.000 0.628 104 A CB -0.612 18.582 19.000 0.322 0.000 0.814 104 A HN 0.281 nan 8.150 nan 0.000 0.444 105 Y N -0.814 119.521 120.300 0.059 0.000 2.181 105 Y HA -0.090 4.453 4.550 -0.012 0.000 0.288 105 Y C 1.985 177.911 175.900 0.043 0.000 1.146 105 Y CA 0.728 58.877 58.100 0.082 0.000 1.164 105 Y CB -0.903 37.677 38.460 0.201 0.000 0.982 105 Y HN 0.192 nan 8.280 nan 0.000 0.515 106 L N -1.747 119.612 121.223 0.227 0.000 2.554 106 L HA -0.052 4.280 4.340 -0.013 0.000 0.226 106 L C 1.990 178.924 176.870 0.106 0.000 1.137 106 L CA 0.695 55.629 54.840 0.157 0.000 0.863 106 L CB -0.604 41.539 42.059 0.140 0.000 0.985 106 L HN 0.213 nan 8.230 nan 0.000 0.451 107 C N -1.377 117.970 119.300 0.079 0.000 2.507 107 C HA 0.035 4.487 4.460 -0.013 0.000 0.280 107 C C 2.726 177.704 174.990 -0.020 0.000 1.345 107 C CA 0.114 59.169 59.018 0.062 0.000 1.736 107 C CB -0.380 27.396 27.740 0.060 0.000 2.060 107 C HN 0.460 nan 8.230 nan 0.000 0.498 108 R N -1.342 119.052 120.500 -0.176 0.000 2.156 108 R HA 0.120 4.452 4.340 -0.013 0.000 0.207 108 R C -0.444 175.636 176.300 -0.366 0.000 1.040 108 R CA 0.780 56.641 56.100 -0.399 0.000 1.013 108 R CB 0.125 29.933 30.300 -0.820 0.000 0.931 108 R HN 0.424 nan 8.270 nan 0.000 0.465 109 Y N 0.457 120.801 120.300 0.072 0.000 2.446 109 Y HA 0.405 4.947 4.550 -0.012 0.000 0.345 109 Y C 0.141 176.061 175.900 0.034 0.000 0.984 109 Y CA -1.487 56.626 58.100 0.022 0.000 1.058 109 Y CB 1.002 39.437 38.460 -0.042 0.000 1.220 109 Y HN -0.275 nan 8.280 nan 0.000 0.455 110 R N 0.310 120.923 120.500 0.189 0.000 2.560 110 R HA 0.461 4.793 4.340 -0.013 0.000 0.270 110 R C 0.654 177.010 176.300 0.092 0.000 1.074 110 R CA 0.021 56.189 56.100 0.114 0.000 1.140 110 R CB 0.427 30.774 30.300 0.078 0.000 1.073 110 R HN 0.988 nan 8.270 nan 0.000 0.527 111 G N 0.267 109.110 108.800 0.072 0.000 2.323 111 G HA2 -0.252 3.700 3.960 -0.013 0.000 0.292 111 G HA3 -0.252 3.700 3.960 -0.013 0.000 0.292 111 G C -0.238 174.696 174.900 0.057 0.000 1.040 111 G CA 0.402 45.533 45.100 0.052 0.000 0.942 111 G HN 0.764 nan 8.290 nan 0.000 0.506 112 A N -0.193 122.679 122.820 0.087 0.000 2.318 112 A HA 0.674 4.986 4.320 -0.013 0.000 0.324 112 A C -0.268 177.380 177.584 0.106 0.000 1.170 112 A CA -0.165 51.935 52.037 0.106 0.000 0.810 112 A CB 1.342 20.450 19.000 0.179 0.000 1.198 112 A HN 0.429 nan 8.150 nan 0.000 0.484 113 D N 2.138 122.596 120.400 0.096 0.000 2.460 113 D HA 0.551 5.183 4.640 -0.013 0.000 0.232 113 D C -0.215 176.156 176.300 0.118 0.000 1.079 113 D CA 0.038 54.092 54.000 0.090 0.000 0.864 113 D CB 1.117 41.955 40.800 0.062 0.000 1.048 113 D HN 0.647 nan 8.370 nan 0.000 0.523 114 A N 2.647 125.547 122.820 0.133 0.000 2.317 114 A HA 0.787 5.099 4.320 -0.013 0.000 0.327 114 A C 0.298 177.919 177.584 0.061 0.000 1.178 114 A CA -0.443 51.678 52.037 0.140 0.000 0.817 114 A CB 1.358 20.460 19.000 0.169 0.000 1.189 114 A HN 0.538 nan 8.150 nan 0.000 0.489 115 G N 0.575 109.392 108.800 0.027 0.000 2.566 115 G HA2 0.572 4.524 3.960 -0.013 0.000 0.311 115 G HA3 0.572 4.524 3.960 -0.013 0.000 0.311 115 G C -0.733 174.115 174.900 -0.088 0.000 1.322 115 G CA -0.346 44.744 45.100 -0.017 0.000 0.969 115 G HN 0.656 nan 8.290 nan 0.000 0.490 116 T N 1.701 116.166 114.554 -0.147 0.000 2.797 116 T HA 0.668 5.010 4.350 -0.013 0.000 0.279 116 T C -0.428 174.102 174.700 -0.283 0.000 0.991 116 T CA -0.173 61.734 62.100 -0.321 0.000 0.979 116 T CB 1.280 69.732 68.868 -0.695 0.000 0.943 116 T HN 0.301 nan 8.240 nan 0.000 0.444 117 L N 1.243 122.297 121.223 -0.283 0.000 2.322 117 L HA 0.520 4.853 4.340 -0.013 0.000 0.252 117 L C 1.595 178.298 176.870 -0.279 0.000 1.055 117 L CA -0.813 53.899 54.840 -0.214 0.000 0.849 117 L CB 1.201 43.180 42.059 -0.133 0.000 1.446 117 L HN 0.646 nan 8.230 nan 0.000 0.416 118 S N -0.898 114.647 115.700 -0.258 0.000 2.383 118 S HA -0.041 4.422 4.470 -0.013 0.000 0.227 118 S C 1.318 175.447 174.600 -0.784 0.000 1.026 118 S CA 0.914 58.861 58.200 -0.421 0.000 0.981 118 S CB -0.543 62.488 63.200 -0.280 0.000 0.818 118 S HN 0.842 nan 8.310 nan 0.000 0.472 119 G N 1.469 109.965 108.800 -0.507 0.000 3.126 119 G HA2 0.476 4.429 3.960 -0.013 0.000 0.224 119 G HA3 0.476 4.429 3.960 -0.013 0.000 0.224 119 G C 0.234 175.059 174.900 -0.124 0.000 1.142 119 G CA -0.677 44.218 45.100 -0.342 0.000 0.759 119 G HN 0.703 nan 8.290 nan 0.000 0.550 120 R N -1.270 119.152 120.500 -0.130 0.000 2.687 120 R HA 0.617 4.949 4.340 -0.013 0.000 0.265 120 R C -2.053 174.201 176.300 -0.076 0.000 1.048 120 R CA -0.966 55.105 56.100 -0.048 0.000 0.884 120 R CB 0.909 31.194 30.300 -0.024 0.000 1.258 120 R HN -0.032 nan 8.270 nan 0.000 0.469 121 Q N 2.319 122.113 119.800 -0.011 0.000 2.284 121 Q HA 0.514 4.846 4.340 -0.013 0.000 0.269 121 Q C -1.780 174.268 176.000 0.079 0.000 1.026 121 Q CA -0.705 55.077 55.803 -0.035 0.000 0.831 121 Q CB 2.652 31.328 28.738 -0.103 0.000 1.322 121 Q HN 0.795 nan 8.270 nan 0.000 0.419 122 I N 4.229 124.845 120.570 0.078 0.000 2.730 122 I HA 0.591 4.753 4.170 -0.013 0.000 0.298 122 I C -1.358 174.892 176.117 0.223 0.000 1.089 122 I CA -1.105 60.289 61.300 0.156 0.000 1.041 122 I CB 2.046 40.090 38.000 0.074 0.000 1.235 122 I HN 0.777 nan 8.210 nan 0.000 0.423 123 I N 6.089 126.823 120.570 0.273 0.000 2.509 123 I HA 0.449 4.611 4.170 -0.013 0.000 0.293 123 I C -1.227 174.976 176.117 0.143 0.000 1.020 123 I CA -0.278 61.158 61.300 0.227 0.000 1.088 123 I CB 1.609 39.727 38.000 0.197 0.000 1.267 123 I HN 0.616 nan 8.210 nan 0.000 0.430 124 E N 5.287 125.549 120.200 0.104 0.000 2.176 124 E HA 0.500 4.843 4.350 -0.013 0.000 0.267 124 E C -1.059 175.556 176.600 0.025 0.000 0.893 124 E CA -0.580 55.861 56.400 0.070 0.000 0.761 124 E CB 2.453 32.193 29.700 0.066 0.000 1.133 124 E HN 0.570 nan 8.360 nan 0.000 0.409 125 T N 0.801 115.344 114.554 -0.018 0.000 2.711 125 T HA 0.229 4.571 4.350 -0.013 0.000 0.302 125 T C -1.177 173.481 174.700 -0.070 0.000 1.373 125 T CA -0.886 61.191 62.100 -0.038 0.000 1.000 125 T CB 0.989 69.826 68.868 -0.051 0.000 1.483 125 T HN 0.268 nan 8.240 nan 0.000 0.499 126 R N 2.145 122.600 120.500 -0.075 0.000 2.583 126 R HA 0.059 4.391 4.340 -0.013 0.000 0.274 126 R C 1.401 177.615 176.300 -0.145 0.000 0.998 126 R CA 0.256 56.291 56.100 -0.110 0.000 1.081 126 R CB 0.114 30.348 30.300 -0.111 0.000 0.940 126 R HN 0.870 nan 8.270 nan 0.000 0.413 127 E N 3.546 123.650 120.200 -0.159 0.000 2.049 127 E HA -0.282 4.061 4.350 -0.013 0.000 0.198 127 E C 1.795 178.291 176.600 -0.174 0.000 1.007 127 E CA 1.962 58.284 56.400 -0.130 0.000 0.809 127 E CB 0.139 29.815 29.700 -0.040 0.000 0.749 127 E HN 0.571 nan 8.360 nan 0.000 0.450 128 R N 0.203 120.451 120.500 -0.421 0.000 2.115 128 R HA -0.103 4.229 4.340 -0.013 0.000 0.230 128 R C 1.476 177.660 176.300 -0.194 0.000 1.111 128 R CA 1.633 57.479 56.100 -0.424 0.000 0.976 128 R CB -0.258 29.567 30.300 -0.792 0.000 0.870 128 R HN 0.174 nan 8.270 nan 0.000 0.445 129 D N 1.367 121.656 120.400 -0.185 0.000 2.149 129 D HA -0.120 4.513 4.640 -0.013 0.000 0.201 129 D C 1.995 178.201 176.300 -0.156 0.000 0.972 129 D CA 0.801 54.716 54.000 -0.142 0.000 0.835 129 D CB -0.078 40.649 40.800 -0.122 0.000 0.966 129 D HN 0.168 nan 8.370 nan 0.000 0.476 130 L N 1.790 122.924 121.223 -0.148 0.000 2.042 130 L HA -0.194 4.139 4.340 -0.013 0.000 0.210 130 L C 1.953 178.742 176.870 -0.135 0.000 1.076 130 L CA 1.784 56.531 54.840 -0.154 0.000 0.749 130 L CB -0.440 41.550 42.059 -0.113 0.000 0.893 130 L HN -0.073 nan 8.230 nan 0.000 0.432 131 E N -0.633 119.522 120.200 -0.076 0.000 2.110 131 E HA -0.229 4.113 4.350 -0.013 0.000 0.193 131 E C 2.114 178.668 176.600 -0.077 0.000 0.988 131 E CA 1.346 57.716 56.400 -0.049 0.000 0.804 131 E CB -0.106 29.611 29.700 0.028 0.000 0.745 131 E HN 0.538 nan 8.360 nan 0.000 0.458 132 K N 0.447 120.794 120.400 -0.089 0.000 2.097 132 K HA -0.075 4.237 4.320 -0.013 0.000 0.205 132 K C 2.176 178.688 176.600 -0.147 0.000 1.050 132 K CA 0.842 57.075 56.287 -0.090 0.000 0.938 132 K CB -0.073 32.381 32.500 -0.077 0.000 0.718 132 K HN 0.127 nan 8.250 nan 0.000 0.442 133 I N 1.084 121.499 120.570 -0.260 0.000 2.226 133 I HA -0.275 3.887 4.170 -0.013 0.000 0.245 133 I C 2.163 178.071 176.117 -0.348 0.000 1.100 133 I CA 1.140 62.158 61.300 -0.469 0.000 1.374 133 I CB -0.171 37.373 38.000 -0.761 0.000 1.057 133 I HN 0.044 nan 8.210 nan 0.000 0.413 134 S N 0.351 115.910 115.700 -0.236 0.000 2.399 134 S HA -0.218 4.244 4.470 -0.013 0.000 0.231 134 S C 1.916 176.459 174.600 -0.096 0.000 1.022 134 S CA 1.329 59.440 58.200 -0.148 0.000 0.983 134 S CB -0.209 62.923 63.200 -0.114 0.000 0.803 134 S HN 0.276 nan 8.310 nan 0.000 0.480 135 K N 1.938 122.286 120.400 -0.086 0.000 2.032 135 K HA -0.125 4.187 4.320 -0.013 0.000 0.209 135 K C 2.050 178.642 176.600 -0.015 0.000 1.048 135 K CA 1.787 58.049 56.287 -0.043 0.000 0.927 135 K CB -0.321 32.161 32.500 -0.031 0.000 0.712 135 K HN 0.446 nan 8.250 nan 0.000 0.441 136 E N -0.020 120.168 120.200 -0.019 0.000 2.106 136 E HA -0.151 4.192 4.350 -0.013 0.000 0.192 136 E C 1.882 178.535 176.600 0.089 0.000 0.984 136 E CA 1.112 57.549 56.400 0.062 0.000 0.806 136 E CB -0.094 29.666 29.700 0.099 0.000 0.750 136 E HN 0.345 nan 8.360 nan 0.000 0.458 137 L N 0.411 121.596 121.223 -0.064 0.000 2.131 137 L HA -0.172 4.161 4.340 -0.013 0.000 0.210 137 L C 2.388 179.212 176.870 -0.076 0.000 1.092 137 L CA 0.780 55.520 54.840 -0.166 0.000 0.759 137 L CB -0.243 41.604 42.059 -0.353 0.000 0.903 137 L HN 0.263 nan 8.230 nan 0.000 0.435 138 L N -1.197 120.001 121.223 -0.041 0.000 2.249 138 L HA -0.037 4.295 4.340 -0.013 0.000 0.207 138 L C 2.275 179.187 176.870 0.071 0.000 1.090 138 L CA 0.645 55.420 54.840 -0.108 0.000 0.802 138 L CB -0.092 41.883 42.059 -0.140 0.000 0.947 138 L HN 0.188 nan 8.230 nan 0.000 0.453 139 E N -0.645 119.613 120.200 0.096 0.000 2.318 139 E HA -0.034 4.309 4.350 -0.013 0.000 0.193 139 E C 0.866 177.567 176.600 0.169 0.000 0.998 139 E CA 0.674 57.149 56.400 0.126 0.000 0.859 139 E CB 0.348 30.098 29.700 0.083 0.000 0.812 139 E HN 0.460 nan 8.360 nan 0.000 0.492 140 T N -1.471 113.213 114.554 0.218 0.000 2.910 140 T HA 0.104 4.446 4.350 -0.013 0.000 0.279 140 T C 0.978 175.847 174.700 0.282 0.000 0.989 140 T CA -0.716 61.523 62.100 0.232 0.000 0.968 140 T CB 1.317 70.342 68.868 0.262 0.000 1.135 140 T HN 0.067 nan 8.240 nan 0.000 0.562 141 E N -0.272 120.058 120.200 0.216 0.000 2.515 141 E HA -0.044 4.298 4.350 -0.013 0.000 0.201 141 E C 0.772 177.581 176.600 0.349 0.000 1.071 141 E CA 0.331 56.856 56.400 0.208 0.000 0.880 141 E CB -0.670 29.081 29.700 0.084 0.000 0.828 141 E HN 0.608 nan 8.360 nan 0.000 0.540 142 F N 0.765 120.937 119.950 0.370 0.000 2.333 142 F HA 0.037 4.557 4.527 -0.013 0.000 0.300 142 F C 0.690 176.551 175.800 0.101 0.000 1.083 142 F CA 0.841 58.947 58.000 0.176 0.000 1.395 142 F CB 0.034 39.061 39.000 0.045 0.000 1.056 142 F HN 0.082 nan 8.300 nan 0.000 0.529 143 F N -0.002 120.046 119.950 0.163 0.000 2.529 143 F HA 0.382 4.902 4.527 -0.013 0.000 0.320 143 F C -0.890 174.979 175.800 0.115 0.000 1.118 143 F CA -1.666 56.383 58.000 0.082 0.000 0.915 143 F CB 1.222 40.264 39.000 0.069 0.000 1.161 143 F HN -0.238 nan 8.300 nan 0.000 0.445 144 D N 6.947 127.047 120.400 -0.501 0.000 2.505 144 D HA 0.465 5.098 4.640 -0.013 0.000 0.249 144 D C -2.220 173.585 176.300 -0.825 0.000 1.082 144 D CA -2.272 51.474 54.000 -0.423 0.000 0.839 144 D CB 2.823 43.518 40.800 -0.176 0.000 1.317 144 D HN 0.224 nan 8.370 nan 0.000 0.497 145 P HA 0.048 nan 4.420 nan 0.000 0.236 145 P C 0.458 177.671 177.300 -0.144 0.000 1.177 145 P CA 0.346 63.233 63.100 -0.356 0.000 0.773 145 P CB 0.527 32.244 31.700 0.029 0.000 0.878 146 A N 0.585 123.334 122.820 -0.119 0.000 1.920 146 A HA 0.083 4.396 4.320 -0.013 0.000 0.209 146 A C 2.134 179.689 177.584 -0.048 0.000 1.229 146 A CA 0.491 52.494 52.037 -0.056 0.000 0.671 146 A CB -0.300 18.661 19.000 -0.065 0.000 0.886 146 A HN -0.072 nan 8.150 nan 0.000 0.461 147 R N 0.635 121.095 120.500 -0.066 0.000 2.317 147 R HA 0.263 4.596 4.340 -0.013 0.000 0.208 147 R C -0.338 175.959 176.300 -0.005 0.000 0.914 147 R CA 0.314 56.413 56.100 -0.002 0.000 1.060 147 R CB -0.272 30.047 30.300 0.032 0.000 1.015 147 R HN 0.477 nan 8.270 nan 0.000 0.498 148 S N -1.091 114.561 115.700 -0.080 0.000 2.671 148 S HA 0.830 5.292 4.470 -0.013 0.000 0.299 148 S C -0.110 174.599 174.600 0.182 0.000 1.116 148 S CA -0.783 57.449 58.200 0.053 0.000 0.912 148 S CB 2.740 65.958 63.200 0.029 0.000 1.130 148 S HN 0.242 nan 8.310 nan 0.000 0.501 149 G N 0.090 109.145 108.800 0.424 0.000 2.719 149 G HA2 0.547 4.499 3.960 -0.013 0.000 0.298 149 G HA3 0.547 4.499 3.960 -0.013 0.000 0.298 149 G C -1.367 173.748 174.900 0.359 0.000 1.411 149 G CA -0.655 44.684 45.100 0.400 0.000 0.991 149 G HN 0.666 nan 8.290 nan 0.000 0.509 150 V N 1.361 121.368 119.914 0.155 0.000 2.389 150 V HA 0.581 4.694 4.120 -0.013 0.000 0.264 150 V C 0.195 176.201 176.094 -0.145 0.000 1.049 150 V CA -0.528 61.597 62.300 -0.292 0.000 0.932 150 V CB 0.208 31.784 31.823 -0.411 0.000 1.011 150 V HN 0.696 nan 8.190 nan 0.000 0.475 151 R N 3.188 123.612 120.500 -0.127 0.000 2.531 151 R HA 0.417 4.749 4.340 -0.013 0.000 0.293 151 R C 0.959 177.274 176.300 0.025 0.000 1.124 151 R CA -0.359 55.732 56.100 -0.015 0.000 0.945 151 R CB 1.871 32.192 30.300 0.035 0.000 1.195 151 R HN 0.790 nan 8.270 nan 0.000 0.433 152 G N 2.419 111.268 108.800 0.083 0.000 2.623 152 G HA2 -0.085 3.868 3.960 -0.013 0.000 0.214 152 G HA3 -0.085 3.868 3.960 -0.013 0.000 0.214 152 G C 0.210 175.111 174.900 0.001 0.000 1.138 152 G CA 0.526 45.712 45.100 0.144 0.000 0.794 152 G HN 0.494 nan 8.290 nan 0.000 0.535 153 K N -2.184 118.227 120.400 0.017 0.000 2.578 153 K HA 0.471 4.783 4.320 -0.013 0.000 0.287 153 K C -0.607 176.012 176.600 0.032 0.000 1.010 153 K CA -0.397 55.894 56.287 0.007 0.000 0.889 153 K CB 0.616 33.117 32.500 0.002 0.000 1.514 153 K HN 0.024 nan 8.250 nan 0.000 0.424 154 S N -0.388 115.338 115.700 0.044 0.000 3.667 154 S HA -0.133 4.329 4.470 -0.013 0.000 0.405 154 S C 0.575 175.249 174.600 0.123 0.000 0.913 154 S CA 0.646 58.891 58.200 0.076 0.000 1.288 154 S CB -1.991 61.242 63.200 0.055 0.000 0.905 154 S HN 0.944 nan 8.310 nan 0.000 0.550 155 V N -1.868 118.133 119.914 0.145 0.000 3.506 155 V HA 0.232 4.344 4.120 -0.013 0.000 0.263 155 V C 0.934 177.188 176.094 0.266 0.000 1.203 155 V CA 0.863 63.262 62.300 0.165 0.000 1.133 155 V CB -0.490 31.398 31.823 0.108 0.000 0.802 155 V HN 0.729 nan 8.190 nan 0.000 0.459 156 H N 1.566 120.757 119.070 0.202 0.000 3.177 156 H HA 0.352 4.900 4.556 -0.012 0.000 0.313 156 H C 1.251 176.782 175.328 0.340 0.000 0.983 156 H CA 1.969 58.158 56.048 0.236 0.000 1.358 156 H CB 0.373 30.274 29.762 0.230 0.000 1.294 156 H HN 0.573 nan 8.280 nan 0.000 0.587 157 G N 3.345 112.114 108.800 -0.053 0.000 3.033 157 G HA2 -0.241 3.712 3.960 -0.013 0.000 0.208 157 G HA3 -0.241 3.712 3.960 -0.013 0.000 0.208 157 G C 1.265 176.159 174.900 -0.010 0.000 1.006 157 G CA 0.259 45.389 45.100 0.050 0.000 0.808 157 G HN 0.866 nan 8.290 nan 0.000 0.499 158 H N 1.741 120.790 119.070 -0.036 0.000 2.456 158 H HA 0.033 4.581 4.556 -0.013 0.000 0.296 158 H C 1.978 177.258 175.328 -0.079 0.000 1.079 158 H CA 2.049 58.075 56.048 -0.037 0.000 1.322 158 H CB -0.272 29.462 29.762 -0.046 0.000 1.388 158 H HN 0.609 nan 8.280 nan 0.000 0.538 159 S N -0.092 115.130 115.700 -0.797 0.000 2.539 159 S HA 0.254 4.716 4.470 -0.013 0.000 0.221 159 S C 0.483 174.920 174.600 -0.273 0.000 0.987 159 S CA -0.668 57.153 58.200 -0.631 0.000 0.929 159 S CB 0.093 62.786 63.200 -0.845 0.000 0.832 159 S HN 0.019 nan 8.310 nan 0.000 0.492 160 L N 2.437 123.534 121.223 -0.210 0.000 2.421 160 L HA 0.456 4.789 4.340 -0.013 0.000 0.263 160 L C 0.758 177.662 176.870 0.057 0.000 1.122 160 L CA -0.353 54.412 54.840 -0.124 0.000 0.804 160 L CB 0.458 42.384 42.059 -0.222 0.000 1.150 160 L HN 0.116 nan 8.230 nan 0.000 0.457 161 R N 1.273 121.761 120.500 -0.021 0.000 2.679 161 R HA 0.238 4.570 4.340 -0.013 0.000 0.268 161 R C -0.604 175.636 176.300 -0.100 0.000 1.044 161 R CA -0.283 55.740 56.100 -0.128 0.000 1.105 161 R CB 0.126 30.355 30.300 -0.119 0.000 0.989 161 R HN 0.427 nan 8.270 nan 0.000 0.447 162 L N 2.138 123.234 121.223 -0.210 0.000 2.453 162 L HA 0.073 4.405 4.340 -0.013 0.000 0.261 162 L C 0.683 177.514 176.870 -0.065 0.000 1.179 162 L CA -0.450 54.332 54.840 -0.097 0.000 0.813 162 L CB 0.376 42.351 42.059 -0.140 0.000 1.110 162 L HN 0.723 nan 8.230 nan 0.000 0.466 163 D N -0.031 120.356 120.400 -0.021 0.000 2.433 163 D HA -0.005 4.627 4.640 -0.013 0.000 0.255 163 D C 0.613 176.884 176.300 -0.049 0.000 1.226 163 D CA -0.406 53.587 54.000 -0.013 0.000 1.015 163 D CB 0.487 41.299 40.800 0.021 0.000 1.091 163 D HN 0.328 nan 8.370 nan 0.000 0.527 164 E N -0.627 119.551 120.200 -0.035 0.000 2.333 164 E HA -0.099 4.244 4.350 -0.013 0.000 0.198 164 E C 0.572 177.126 176.600 -0.076 0.000 1.007 164 E CA 0.706 57.079 56.400 -0.045 0.000 0.845 164 E CB -0.167 29.520 29.700 -0.021 0.000 0.766 164 E HN 0.477 nan 8.360 nan 0.000 0.507 165 D N -0.551 119.783 120.400 -0.110 0.000 2.339 165 D HA 0.076 4.708 4.640 -0.013 0.000 0.217 165 D C 1.085 177.198 176.300 -0.312 0.000 1.050 165 D CA 0.709 54.569 54.000 -0.234 0.000 0.856 165 D CB 0.633 41.263 40.800 -0.283 0.000 0.922 165 D HN 0.260 nan 8.370 nan 0.000 0.518 166 G N 1.044 109.734 108.800 -0.183 0.000 2.143 166 G HA2 -0.249 3.704 3.960 -0.013 0.000 0.249 166 G HA3 -0.249 3.704 3.960 -0.013 0.000 0.249 166 G C 0.310 175.136 174.900 -0.123 0.000 0.981 166 G CA -0.144 44.867 45.100 -0.149 0.000 0.665 166 G HN 0.105 nan 8.290 nan 0.000 0.528 167 M N 0.404 119.936 119.600 -0.112 0.000 2.233 167 M HA 0.491 4.964 4.480 -0.013 0.000 0.355 167 M C 0.872 177.180 176.300 0.013 0.000 1.191 167 M CA -0.803 54.467 55.300 -0.050 0.000 1.101 167 M CB 1.262 33.843 32.600 -0.032 0.000 1.592 167 M HN 0.370 nan 8.290 nan 0.000 0.461 168 M N 2.373 122.000 119.600 0.045 0.000 2.252 168 M HA 0.110 4.583 4.480 -0.013 0.000 0.333 168 M C -0.503 175.880 176.300 0.138 0.000 1.111 168 M CA -0.043 55.321 55.300 0.107 0.000 1.140 168 M CB 0.487 33.156 32.600 0.114 0.000 1.538 168 M HN 0.527 nan 8.290 nan 0.000 0.448 169 F N 3.991 123.954 119.950 0.022 0.000 2.602 169 F HA 0.107 4.626 4.527 -0.013 0.000 0.367 169 F C -0.323 175.513 175.800 0.060 0.000 1.126 169 F CA 0.616 58.638 58.000 0.036 0.000 1.321 169 F CB 0.363 39.383 39.000 0.032 0.000 1.094 169 F HN 0.553 nan 8.300 nan 0.000 0.594 170 D N 6.551 126.499 120.400 -0.754 0.000 2.736 170 D HA 0.078 4.711 4.640 -0.013 0.000 0.243 170 D C 0.524 176.292 176.300 -0.886 0.000 1.304 170 D CA -0.466 53.197 54.000 -0.563 0.000 0.934 170 D CB 1.449 42.124 40.800 -0.209 0.000 1.382 170 D HN 0.813 nan 8.370 nan 0.000 0.571 171 M N 3.425 122.598 119.600 -0.710 0.000 2.267 171 M HA -0.083 4.389 4.480 -0.013 0.000 0.263 171 M C 0.478 176.660 176.300 -0.196 0.000 1.063 171 M CA 1.540 56.630 55.300 -0.349 0.000 1.090 171 M CB 0.253 32.888 32.600 0.059 0.000 1.392 171 M HN 0.478 nan 8.290 nan 0.000 0.422 172 L N -0.728 120.407 121.223 -0.146 0.000 2.640 172 L HA 0.203 4.535 4.340 -0.013 0.000 0.230 172 L C 0.267 177.086 176.870 -0.085 0.000 1.123 172 L CA -0.241 54.550 54.840 -0.083 0.000 0.900 172 L CB -0.110 41.925 42.059 -0.041 0.000 1.146 172 L HN 0.241 nan 8.230 nan 0.000 0.484 173 R N 0.958 121.380 120.500 -0.131 0.000 3.188 173 R HA -0.216 4.116 4.340 -0.013 0.000 0.247 173 R C 1.004 177.279 176.300 -0.040 0.000 0.918 173 R CA 0.203 56.250 56.100 -0.088 0.000 0.629 173 R CB -1.332 28.922 30.300 -0.077 0.000 1.087 173 R HN 0.437 nan 8.270 nan 0.000 0.462 174 R N 0.468 120.953 120.500 -0.026 0.000 2.153 174 R HA -0.018 4.315 4.340 -0.013 0.000 0.218 174 R C 0.459 176.775 176.300 0.026 0.000 1.072 174 R CA 1.105 57.204 56.100 -0.002 0.000 0.990 174 R CB 0.201 30.503 30.300 0.003 0.000 0.889 174 R HN 0.389 nan 8.270 nan 0.000 0.452 175 Q N 0.551 120.377 119.800 0.043 0.000 2.325 175 Q HA 0.354 4.687 4.340 -0.013 0.000 0.270 175 Q C -1.248 174.796 176.000 0.073 0.000 1.020 175 Q CA -0.501 55.351 55.803 0.081 0.000 0.785 175 Q CB 2.465 31.280 28.738 0.128 0.000 1.259 175 Q HN 0.007 nan 8.270 nan 0.000 0.452 176 I N 2.964 123.580 120.570 0.077 0.000 2.355 176 I HA 0.180 4.343 4.170 -0.013 0.000 0.288 176 I C -0.480 175.715 176.117 0.129 0.000 0.999 176 I CA -0.805 60.544 61.300 0.082 0.000 1.163 176 I CB 0.578 38.606 38.000 0.046 0.000 1.316 176 I HN 0.675 nan 8.210 nan 0.000 0.454 177 Y N 6.626 126.936 120.300 0.015 0.000 2.526 177 Y HA 0.038 4.580 4.550 -0.012 0.000 0.330 177 Y C 0.695 176.603 175.900 0.013 0.000 1.156 177 Y CA 0.296 58.406 58.100 0.016 0.000 1.419 177 Y CB 0.511 38.979 38.460 0.013 0.000 1.250 177 Y HN 0.650 nan 8.280 nan 0.000 0.540 178 N N 5.260 123.704 118.700 -0.427 0.000 2.469 178 N HA 0.110 4.842 4.740 -0.013 0.000 0.239 178 N C 0.245 175.415 175.510 -0.567 0.000 1.053 178 N CA -0.474 52.372 53.050 -0.339 0.000 0.937 178 N CB 0.611 38.963 38.487 -0.225 0.000 1.163 178 N HN 0.679 nan 8.380 nan 0.000 0.509 179 K N 1.498 121.709 120.400 -0.314 0.000 2.281 179 K HA -0.135 4.177 4.320 -0.013 0.000 0.203 179 K C 0.413 176.940 176.600 -0.123 0.000 1.046 179 K CA 1.010 57.200 56.287 -0.161 0.000 0.938 179 K CB 0.199 32.717 32.500 0.031 0.000 0.737 179 K HN 0.580 nan 8.250 nan 0.000 0.458 180 D N -0.100 120.227 120.400 -0.123 0.000 2.183 180 D HA -0.076 4.557 4.640 -0.013 0.000 0.205 180 D C 2.068 178.313 176.300 -0.091 0.000 0.962 180 D CA 1.734 55.688 54.000 -0.077 0.000 0.849 180 D CB 0.016 40.781 40.800 -0.058 0.000 0.978 180 D HN 0.352 nan 8.370 nan 0.000 0.488 181 T N -3.168 111.303 114.554 -0.139 0.000 3.031 181 T HA 0.291 4.634 4.350 -0.013 0.000 0.254 181 T C 1.717 176.337 174.700 -0.134 0.000 1.060 181 T CA 0.880 62.913 62.100 -0.113 0.000 1.135 181 T CB 0.544 69.351 68.868 -0.101 0.000 0.896 181 T HN 0.181 nan 8.240 nan 0.000 0.472 182 G N 1.707 110.336 108.800 -0.285 0.000 2.132 182 G HA2 -0.208 3.745 3.960 -0.013 0.000 0.234 182 G HA3 -0.208 3.745 3.960 -0.013 0.000 0.234 182 G C 0.032 174.821 174.900 -0.185 0.000 0.989 182 G CA -0.082 44.863 45.100 -0.258 0.000 0.676 182 G HN 0.721 nan 8.290 nan 0.000 0.522 183 R N -1.163 119.178 120.500 -0.264 0.000 2.828 183 R HA 0.736 5.068 4.340 -0.013 0.000 0.264 183 R C -0.295 175.944 176.300 -0.101 0.000 1.022 183 R CA -0.890 55.156 56.100 -0.091 0.000 1.021 183 R CB 2.057 32.329 30.300 -0.046 0.000 1.163 183 R HN 0.065 nan 8.270 nan 0.000 0.494 184 V N 1.287 121.233 119.914 0.053 0.000 2.532 184 V HA 0.229 4.341 4.120 -0.013 0.000 0.295 184 V C -0.167 175.971 176.094 0.072 0.000 1.041 184 V CA -0.549 61.811 62.300 0.101 0.000 0.926 184 V CB 1.662 33.591 31.823 0.177 0.000 0.992 184 V HN 0.648 nan 8.190 nan 0.000 0.457 185 E N 3.486 123.721 120.200 0.058 0.000 2.133 185 E HA 0.366 4.709 4.350 -0.013 0.000 0.274 185 E C -0.717 175.920 176.600 0.062 0.000 0.930 185 E CA -0.628 55.799 56.400 0.045 0.000 0.770 185 E CB 2.024 31.734 29.700 0.017 0.000 1.104 185 E HN 0.600 nan 8.360 nan 0.000 0.403 186 M N 4.541 124.178 119.600 0.062 0.000 2.156 186 M HA 0.022 4.495 4.480 -0.013 0.000 0.345 186 M C 0.530 176.840 176.300 0.017 0.000 1.398 186 M CA -0.065 55.264 55.300 0.048 0.000 1.148 186 M CB 0.513 33.141 32.600 0.047 0.000 1.663 186 M HN 0.448 nan 8.290 nan 0.000 0.464 187 V N 1.415 121.336 119.914 0.011 0.000 3.565 187 V HA 0.381 4.493 4.120 -0.013 0.000 0.260 187 V C 0.376 176.462 176.094 -0.012 0.000 1.231 187 V CA 0.479 62.779 62.300 -0.001 0.000 1.100 187 V CB -0.423 31.401 31.823 0.001 0.000 0.807 187 V HN 0.745 nan 8.190 nan 0.000 0.454 188 K N 1.817 122.208 120.400 -0.015 0.000 2.400 188 K HA 0.473 4.786 4.320 -0.013 0.000 0.246 188 K C -0.558 176.017 176.600 -0.042 0.000 0.995 188 K CA -0.635 55.636 56.287 -0.027 0.000 0.840 188 K CB 1.547 34.033 32.500 -0.023 0.000 1.293 188 K HN 0.420 nan 8.250 nan 0.000 0.445 189 N N 0.030 118.695 118.700 -0.059 0.000 2.327 189 N HA -0.081 4.651 4.740 -0.013 0.000 0.257 189 N C 0.655 176.114 175.510 -0.085 0.000 1.281 189 N CA -0.080 52.914 53.050 -0.094 0.000 0.942 189 N CB 0.191 38.604 38.487 -0.122 0.000 1.199 189 N HN 0.667 nan 8.380 nan 0.000 0.532 190 Q N -1.599 118.123 119.800 -0.129 0.000 2.364 190 Q HA -0.038 4.294 4.340 -0.013 0.000 0.207 190 Q C 0.875 176.863 176.000 -0.020 0.000 0.970 190 Q CA 0.938 56.682 55.803 -0.098 0.000 0.888 190 Q CB -0.251 28.387 28.738 -0.166 0.000 0.951 190 Q HN 0.592 nan 8.270 nan 0.000 0.469 191 I N 0.442 121.006 120.570 -0.010 0.000 3.793 191 I HA 0.246 4.408 4.170 -0.013 0.000 0.315 191 I C 0.988 177.108 176.117 0.005 0.000 1.275 191 I CA 1.039 62.357 61.300 0.030 0.000 1.214 191 I CB 0.273 38.309 38.000 0.060 0.000 1.018 191 I HN 0.465 nan 8.210 nan 0.000 0.439 192 G N 0.189 108.981 108.800 -0.014 0.000 2.176 192 G HA2 -0.210 3.743 3.960 -0.013 0.000 0.232 192 G HA3 -0.210 3.743 3.960 -0.013 0.000 0.232 192 G C -0.061 174.828 174.900 -0.018 0.000 0.986 192 G CA 0.035 45.125 45.100 -0.015 0.000 0.643 192 G HN 0.355 nan 8.290 nan 0.000 0.522 193 D N 1.518 121.904 120.400 -0.023 0.000 2.304 193 D HA 0.390 5.022 4.640 -0.013 0.000 0.250 193 D C 0.733 177.016 176.300 -0.028 0.000 1.107 193 D CA -0.043 53.943 54.000 -0.024 0.000 0.885 193 D CB 0.785 41.570 40.800 -0.025 0.000 1.192 193 D HN 0.440 nan 8.370 nan 0.000 0.436 194 E N 1.245 121.431 120.200 -0.023 0.000 2.384 194 E HA 0.109 4.451 4.350 -0.013 0.000 0.266 194 E C 0.049 176.633 176.600 -0.027 0.000 1.012 194 E CA -0.069 56.318 56.400 -0.022 0.000 0.901 194 E CB 0.995 30.685 29.700 -0.017 0.000 0.967 194 E HN 0.271 nan 8.360 nan 0.000 0.435 195 L N 2.963 124.169 121.223 -0.028 0.000 2.375 195 L HA 0.012 4.344 4.340 -0.013 0.000 0.271 195 L C 1.597 178.452 176.870 -0.026 0.000 1.107 195 L CA -0.601 54.220 54.840 -0.032 0.000 0.806 195 L CB 0.637 42.677 42.059 -0.032 0.000 1.146 195 L HN 0.640 nan 8.230 nan 0.000 0.447 196 D N 0.729 121.113 120.400 -0.027 0.000 2.144 196 D HA -0.150 4.482 4.640 -0.013 0.000 0.199 196 D C 0.041 176.329 176.300 -0.020 0.000 0.984 196 D CA 1.315 55.301 54.000 -0.023 0.000 0.834 196 D CB 0.090 40.875 40.800 -0.024 0.000 0.955 196 D HN 0.548 nan 8.370 nan 0.000 0.465 197 E N 0.222 120.410 120.200 -0.021 0.000 2.290 197 E HA 0.367 4.709 4.350 -0.013 0.000 0.274 197 E C -2.575 174.015 176.600 -0.017 0.000 0.889 197 E CA -2.102 54.288 56.400 -0.017 0.000 0.760 197 E CB 2.966 32.656 29.700 -0.017 0.000 1.206 197 E HN 0.033 nan 8.360 nan 0.000 0.419 198 P HA 0.036 nan 4.420 nan 0.000 0.270 198 P C -0.547 176.750 177.300 -0.005 0.000 1.223 198 P CA -0.279 62.817 63.100 -0.007 0.000 0.785 198 P CB 0.769 32.467 31.700 -0.003 0.000 0.923 199 V N 1.791 121.706 119.914 0.002 0.000 2.370 199 V HA 0.155 4.267 4.120 -0.013 0.000 0.283 199 V C 0.415 176.525 176.094 0.026 0.000 1.023 199 V CA -0.405 61.899 62.300 0.007 0.000 0.857 199 V CB 0.926 32.749 31.823 -0.000 0.000 0.985 199 V HN 0.561 nan 8.190 nan 0.000 0.443 200 D N 3.547 123.962 120.400 0.025 0.000 2.390 200 D HA 0.241 4.874 4.640 -0.013 0.000 0.249 200 D C 0.609 176.951 176.300 0.070 0.000 1.144 200 D CA 0.078 54.100 54.000 0.038 0.000 0.880 200 D CB 0.879 41.692 40.800 0.023 0.000 1.182 200 D HN 0.492 nan 8.370 nan 0.000 0.451 201 L N 3.343 124.627 121.223 0.102 0.000 2.728 201 L HA 0.408 4.741 4.340 -0.013 0.000 0.238 201 L C 1.158 178.121 176.870 0.156 0.000 1.143 201 L CA -0.042 54.900 54.840 0.171 0.000 0.937 201 L CB -0.541 41.686 42.059 0.281 0.000 1.225 201 L HN 0.757 nan 8.230 nan 0.000 0.507 202 G N 0.866 109.726 108.800 0.100 0.000 2.728 202 G HA2 -0.184 3.768 3.960 -0.013 0.000 0.294 202 G HA3 -0.184 3.768 3.960 -0.013 0.000 0.294 202 G C -0.618 174.335 174.900 0.088 0.000 1.342 202 G CA -0.784 44.367 45.100 0.085 0.000 0.866 202 G HN 0.217 nan 8.290 nan 0.000 0.534 203 E N 1.138 121.387 120.200 0.083 0.000 2.301 203 E HA 0.422 4.765 4.350 -0.013 0.000 0.275 203 E C -2.173 174.495 176.600 0.113 0.000 1.030 203 E CA -1.469 54.996 56.400 0.109 0.000 0.852 203 E CB 0.966 30.719 29.700 0.089 0.000 1.060 203 E HN 0.297 nan 8.360 nan 0.000 0.401 204 P HA -0.082 nan 4.420 nan 0.000 0.265 204 P C -0.509 176.819 177.300 0.047 0.000 1.187 204 P CA 0.289 63.430 63.100 0.068 0.000 0.766 204 P CB 0.411 32.135 31.700 0.041 0.000 0.820 205 L N 2.932 124.168 121.223 0.022 0.000 2.514 205 L HA 0.025 4.357 4.340 -0.013 0.000 0.280 205 L C 1.203 178.081 176.870 0.014 0.000 1.223 205 L CA -0.100 54.753 54.840 0.021 0.000 0.864 205 L CB -0.163 41.907 42.059 0.018 0.000 1.118 205 L HN 0.504 nan 8.230 nan 0.000 0.494 206 D N 1.209 121.615 120.400 0.011 0.000 2.371 206 D HA -0.011 4.621 4.640 -0.013 0.000 0.242 206 D C 0.689 176.980 176.300 -0.014 0.000 1.218 206 D CA -0.360 53.640 54.000 0.000 0.000 0.945 206 D CB 0.568 41.368 40.800 0.001 0.000 1.137 206 D HN 0.513 nan 8.370 nan 0.000 0.464 207 E N -0.688 119.496 120.200 -0.026 0.000 2.110 207 E HA -0.229 4.113 4.350 -0.013 0.000 0.193 207 E C 1.689 178.240 176.600 -0.081 0.000 0.988 207 E CA 1.302 57.670 56.400 -0.053 0.000 0.804 207 E CB -0.059 29.607 29.700 -0.057 0.000 0.745 207 E HN 0.763 nan 8.360 nan 0.000 0.458 208 E N 0.474 120.638 120.200 -0.060 0.000 2.072 208 E HA -0.169 4.174 4.350 -0.013 0.000 0.191 208 E C 1.637 178.206 176.600 -0.053 0.000 0.985 208 E CA 1.605 57.967 56.400 -0.063 0.000 0.801 208 E CB 0.050 29.725 29.700 -0.041 0.000 0.750 208 E HN 0.097 nan 8.360 nan 0.000 0.452 209 T N 1.395 115.930 114.554 -0.032 0.000 2.904 209 T HA -0.023 4.319 4.350 -0.013 0.000 0.267 209 T C 1.896 176.587 174.700 -0.016 0.000 1.059 209 T CA 0.806 62.894 62.100 -0.019 0.000 1.137 209 T CB -0.111 68.755 68.868 -0.004 0.000 0.879 209 T HN 0.135 nan 8.240 nan 0.000 0.467 210 L N 0.400 121.613 121.223 -0.017 0.000 2.042 210 L HA -0.105 4.227 4.340 -0.013 0.000 0.210 210 L C 2.644 179.499 176.870 -0.024 0.000 1.076 210 L CA 0.964 55.809 54.840 0.008 0.000 0.749 210 L CB -0.515 41.566 42.059 0.037 0.000 0.893 210 L HN 0.244 nan 8.230 nan 0.000 0.432 211 M N -0.711 118.817 119.600 -0.119 0.000 2.229 211 M HA -0.154 4.318 4.480 -0.013 0.000 0.264 211 M C 2.090 178.346 176.300 -0.073 0.000 1.063 211 M CA 1.463 56.663 55.300 -0.167 0.000 1.114 211 M CB -1.003 31.458 32.600 -0.232 0.000 1.387 211 M HN 0.262 nan 8.290 nan 0.000 0.420 212 E N 0.096 120.264 120.200 -0.053 0.000 2.110 212 E HA -0.166 4.176 4.350 -0.013 0.000 0.193 212 E C 1.715 178.294 176.600 -0.036 0.000 0.988 212 E CA 0.996 57.373 56.400 -0.039 0.000 0.804 212 E CB 0.007 29.688 29.700 -0.031 0.000 0.745 212 E HN 0.504 nan 8.360 nan 0.000 0.458 213 K N 0.091 120.480 120.400 -0.018 0.000 2.354 213 K HA 0.082 4.395 4.320 -0.013 0.000 0.194 213 K C 0.765 177.382 176.600 0.029 0.000 1.038 213 K CA 0.024 56.302 56.287 -0.015 0.000 1.052 213 K CB 0.736 33.242 32.500 0.009 0.000 0.861 213 K HN -0.070 nan 8.250 nan 0.000 0.535 214 T N 1.016 115.599 114.554 0.048 0.000 2.898 214 T HA 0.025 4.367 4.350 -0.013 0.000 0.301 214 T C 1.098 175.808 174.700 0.018 0.000 1.049 214 T CA 0.104 62.258 62.100 0.090 0.000 1.095 214 T CB 0.957 69.948 68.868 0.204 0.000 0.976 214 T HN 0.294 nan 8.240 nan 0.000 0.539 215 T N 2.512 117.059 114.554 -0.011 0.000 3.134 215 T HA 0.349 4.692 4.350 -0.013 0.000 0.260 215 T C 0.595 175.175 174.700 -0.199 0.000 1.027 215 T CA -0.380 61.645 62.100 -0.126 0.000 0.913 215 T CB -0.269 68.545 68.868 -0.090 0.000 1.046 215 T HN 0.544 nan 8.240 nan 0.000 0.553 216 I N 1.884 122.379 120.570 -0.125 0.000 2.385 216 I HA 0.441 4.603 4.170 -0.013 0.000 0.294 216 I C -0.937 175.142 176.117 -0.064 0.000 0.988 216 I CA -1.536 59.691 61.300 -0.120 0.000 1.265 216 I CB 1.088 39.005 38.000 -0.138 0.000 1.388 216 I HN 0.126 nan 8.210 nan 0.000 0.480 217 Y N 7.106 127.403 120.300 -0.005 0.000 2.335 217 Y HA 0.487 5.031 4.550 -0.009 0.000 0.331 217 Y C 0.169 176.085 175.900 0.027 0.000 1.094 217 Y CA -0.125 58.010 58.100 0.059 0.000 1.253 217 Y CB 0.730 39.251 38.460 0.102 0.000 1.203 217 Y HN 0.442 nan 8.280 nan 0.000 0.508 218 R N 0.705 121.352 120.500 0.245 0.000 2.739 218 R HA 0.298 4.630 4.340 -0.013 0.000 0.271 218 R C 0.178 176.586 176.300 0.181 0.000 1.010 218 R CA -0.858 55.325 56.100 0.138 0.000 0.897 218 R CB 1.780 32.090 30.300 0.017 0.000 1.236 218 R HN 0.527 nan 8.270 nan 0.000 0.466 219 V N 1.253 121.244 119.914 0.128 0.000 2.568 219 V HA -0.210 3.902 4.120 -0.013 0.000 0.253 219 V C 0.871 177.052 176.094 0.145 0.000 1.072 219 V CA 2.699 65.070 62.300 0.118 0.000 1.084 219 V CB -0.308 31.563 31.823 0.079 0.000 0.676 219 V HN 0.868 nan 8.190 nan 0.000 0.469 220 D N -1.577 118.944 120.400 0.202 0.000 2.342 220 D HA 0.235 4.867 4.640 -0.013 0.000 0.221 220 D C 0.923 177.385 176.300 0.270 0.000 1.101 220 D CA 0.853 54.987 54.000 0.224 0.000 0.837 220 D CB 0.338 41.287 40.800 0.248 0.000 0.938 220 D HN 0.452 nan 8.370 nan 0.000 0.508 221 G N -0.153 108.838 108.800 0.318 0.000 3.244 221 G HA2 0.285 4.237 3.960 -0.013 0.000 0.197 221 G HA3 0.285 4.237 3.960 -0.013 0.000 0.197 221 G C -0.764 174.249 174.900 0.188 0.000 1.531 221 G CA -0.620 44.629 45.100 0.248 0.000 0.747 221 G HN 0.090 nan 8.290 nan 0.000 0.763 222 E N 0.818 121.156 120.200 0.230 0.000 2.134 222 E HA 0.557 4.899 4.350 -0.013 0.000 0.278 222 E C -0.357 176.445 176.600 0.338 0.000 0.959 222 E CA -0.549 55.997 56.400 0.243 0.000 0.783 222 E CB 1.857 31.708 29.700 0.252 0.000 1.095 222 E HN 0.514 nan 8.360 nan 0.000 0.399 223 A N 2.861 125.819 122.820 0.229 0.000 2.363 223 A HA 0.023 4.335 4.320 -0.013 0.000 0.270 223 A C 0.348 177.978 177.584 0.078 0.000 1.121 223 A CA -0.227 51.912 52.037 0.170 0.000 0.800 223 A CB 0.133 19.188 19.000 0.092 0.000 1.052 223 A HN 0.863 nan 8.150 nan 0.000 0.493 224 Y N 3.199 123.337 120.300 -0.270 0.000 2.207 224 Y HA -0.280 4.266 4.550 -0.005 0.000 0.287 224 Y C 2.422 178.108 175.900 -0.355 0.000 1.156 224 Y CA 2.564 60.212 58.100 -0.753 0.000 1.182 224 Y CB -0.120 37.930 38.460 -0.684 0.000 0.979 224 Y HN 0.818 nan 8.280 nan 0.000 0.521 225 R N -0.602 119.754 120.500 -0.239 0.000 2.193 225 R HA -0.120 4.212 4.340 -0.013 0.000 0.229 225 R C 0.857 177.032 176.300 -0.208 0.000 1.110 225 R CA 1.715 57.656 56.100 -0.267 0.000 0.988 225 R CB -0.498 29.726 30.300 -0.127 0.000 0.871 225 R HN 0.264 nan 8.270 nan 0.000 0.458 226 D N 0.619 120.939 120.400 -0.134 0.000 2.354 226 D HA -0.031 4.601 4.640 -0.013 0.000 0.209 226 D C -0.198 176.060 176.300 -0.070 0.000 1.015 226 D CA 0.542 54.499 54.000 -0.071 0.000 0.867 226 D CB -0.010 40.787 40.800 -0.006 0.000 0.933 226 D HN 0.147 nan 8.370 nan 0.000 0.520 227 D N 1.184 121.512 120.400 -0.120 0.000 2.619 227 D HA -0.010 4.622 4.640 -0.013 0.000 0.224 227 D C 1.757 177.969 176.300 -0.146 0.000 1.133 227 D CA -0.193 53.773 54.000 -0.057 0.000 1.017 227 D CB 0.377 41.224 40.800 0.078 0.000 1.077 227 D HN -0.092 nan 8.370 nan 0.000 0.503 228 V N 0.181 120.023 119.914 -0.119 0.000 2.594 228 V HA -0.150 3.962 4.120 -0.013 0.000 0.253 228 V C 1.643 177.667 176.094 -0.116 0.000 1.069 228 V CA 1.205 63.420 62.300 -0.142 0.000 1.082 228 V CB -0.449 31.318 31.823 -0.094 0.000 0.680 228 V HN 0.237 nan 8.190 nan 0.000 0.469 229 E N 1.207 121.365 120.200 -0.070 0.000 2.152 229 E HA 0.022 4.365 4.350 -0.013 0.000 0.192 229 E C 2.400 178.956 176.600 -0.073 0.000 0.983 229 E CA 1.117 57.483 56.400 -0.058 0.000 0.818 229 E CB -0.277 29.406 29.700 -0.028 0.000 0.758 229 E HN 0.721 nan 8.360 nan 0.000 0.467 230 A N 1.068 123.854 122.820 -0.057 0.000 1.898 230 A HA -0.114 4.199 4.320 -0.013 0.000 0.216 230 A C 2.484 180.027 177.584 -0.068 0.000 1.181 230 A CA 0.932 52.954 52.037 -0.024 0.000 0.620 230 A CB -0.564 18.553 19.000 0.195 0.000 0.819 230 A HN 0.095 nan 8.150 nan 0.000 0.442 231 V N 0.210 119.970 119.914 -0.257 0.000 2.343 231 V HA -0.279 3.834 4.120 -0.013 0.000 0.247 231 V C 2.523 178.535 176.094 -0.138 0.000 1.051 231 V CA 2.317 64.424 62.300 -0.322 0.000 1.036 231 V CB -0.728 30.797 31.823 -0.498 0.000 0.654 231 V HN 0.802 nan 8.190 nan 0.000 0.451 232 E N 0.113 120.244 120.200 -0.115 0.000 2.058 232 E HA -0.230 4.113 4.350 -0.013 0.000 0.194 232 E C 2.233 178.805 176.600 -0.047 0.000 0.997 232 E CA 1.618 57.975 56.400 -0.071 0.000 0.801 232 E CB -0.046 29.616 29.700 -0.064 0.000 0.746 232 E HN 0.446 nan 8.360 nan 0.000 0.450 233 I N 1.352 121.889 120.570 -0.055 0.000 2.226 233 I HA -0.271 3.892 4.170 -0.013 0.000 0.245 233 I C 2.566 178.677 176.117 -0.011 0.000 1.100 233 I CA 1.152 62.424 61.300 -0.046 0.000 1.374 233 I CB -1.127 36.817 38.000 -0.093 0.000 1.057 233 I HN 0.427 nan 8.210 nan 0.000 0.413 234 M N 0.828 120.436 119.600 0.013 0.000 2.086 234 M HA -0.237 4.235 4.480 -0.013 0.000 0.261 234 M C 2.167 178.502 176.300 0.058 0.000 1.067 234 M CA 1.837 57.173 55.300 0.060 0.000 1.116 234 M CB -0.563 32.122 32.600 0.141 0.000 1.348 234 M HN 0.311 nan 8.290 nan 0.000 0.407 235 Q N -0.622 119.196 119.800 0.030 0.000 2.167 235 Q HA -0.194 4.138 4.340 -0.013 0.000 0.202 235 Q C 2.165 178.210 176.000 0.075 0.000 0.970 235 Q CA 1.512 57.343 55.803 0.047 0.000 0.855 235 Q CB -0.281 28.458 28.738 0.002 0.000 0.911 235 Q HN 0.558 nan 8.270 nan 0.000 0.438 236 R N 1.007 121.528 120.500 0.036 0.000 2.083 236 R HA -0.165 4.168 4.340 -0.013 0.000 0.237 236 R C 2.087 178.409 176.300 0.036 0.000 1.137 236 R CA 1.417 57.533 56.100 0.026 0.000 0.951 236 R CB -0.257 30.044 30.300 0.002 0.000 0.851 236 R HN 0.207 nan 8.270 nan 0.000 0.434 237 I N -0.047 120.548 120.570 0.041 0.000 2.226 237 I HA -0.281 3.881 4.170 -0.013 0.000 0.245 237 I C 2.453 178.603 176.117 0.055 0.000 1.100 237 I CA 1.670 62.992 61.300 0.038 0.000 1.374 237 I CB -0.470 37.553 38.000 0.038 0.000 1.057 237 I HN 0.374 nan 8.210 nan 0.000 0.413 238 H N 0.634 119.705 119.070 0.002 0.000 2.289 238 H HA -0.175 4.373 4.556 -0.013 0.000 0.296 238 H C 2.149 177.479 175.328 0.004 0.000 1.091 238 H CA 2.292 58.341 56.048 0.003 0.000 1.274 238 H CB -0.172 29.591 29.762 0.002 0.000 1.364 238 H HN 0.061 nan 8.280 nan 0.000 0.490 239 V N 0.462 120.372 119.914 -0.006 0.000 2.358 239 V HA -0.209 3.904 4.120 -0.013 0.000 0.246 239 V C 2.659 178.712 176.094 -0.067 0.000 1.047 239 V CA 1.746 64.012 62.300 -0.057 0.000 1.035 239 V CB -0.517 31.320 31.823 0.022 0.000 0.658 239 V HN 0.410 nan 8.190 nan 0.000 0.452 240 L N -0.725 120.477 121.223 -0.035 0.000 2.093 240 L HA -0.118 4.214 4.340 -0.013 0.000 0.208 240 L C 2.739 179.587 176.870 -0.037 0.000 1.085 240 L CA 1.422 56.248 54.840 -0.025 0.000 0.755 240 L CB -0.564 41.489 42.059 -0.010 0.000 0.904 240 L HN 0.221 nan 8.230 nan 0.000 0.435 241 R N -0.492 119.972 120.500 -0.061 0.000 2.075 241 R HA -0.096 4.236 4.340 -0.013 0.000 0.232 241 R C 2.549 178.801 176.300 -0.081 0.000 1.126 241 R CA 1.463 57.526 56.100 -0.061 0.000 0.963 241 R CB -0.290 29.971 30.300 -0.066 0.000 0.858 241 R HN 0.244 nan 8.270 nan 0.000 0.435 242 S N 1.031 116.639 115.700 -0.155 0.000 2.359 242 S HA -0.199 4.264 4.470 -0.013 0.000 0.224 242 S C 1.894 176.482 174.600 -0.020 0.000 1.035 242 S CA 1.293 59.407 58.200 -0.142 0.000 1.018 242 S CB -0.146 62.908 63.200 -0.242 0.000 0.876 242 S HN 0.379 nan 8.310 nan 0.000 0.448 243 Q N 0.185 119.983 119.800 -0.004 0.000 2.079 243 Q HA -0.019 4.313 4.340 -0.013 0.000 0.200 243 Q C 2.543 178.596 176.000 0.088 0.000 0.974 243 Q CA 1.173 57.021 55.803 0.075 0.000 0.840 243 Q CB -0.484 28.282 28.738 0.046 0.000 0.898 243 Q HN 0.626 nan 8.270 nan 0.000 0.430 244 G N 0.367 109.185 108.800 0.030 0.000 2.422 244 G HA2 -0.217 3.736 3.960 -0.013 0.000 0.218 244 G HA3 -0.217 3.736 3.960 -0.013 0.000 0.218 244 G C 1.321 176.234 174.900 0.021 0.000 1.146 244 G CA 0.786 45.894 45.100 0.014 0.000 0.769 244 G HN 0.475 nan 8.290 nan 0.000 0.547 245 G N -0.171 108.652 108.800 0.039 0.000 2.484 245 G HA2 -0.055 3.898 3.960 -0.013 0.000 0.218 245 G HA3 -0.055 3.898 3.960 -0.013 0.000 0.218 245 G C 1.463 176.428 174.900 0.108 0.000 1.130 245 G CA 0.801 45.931 45.100 0.050 0.000 0.784 245 G HN 0.362 nan 8.290 nan 0.000 0.543 246 F N 2.266 122.200 119.950 -0.028 0.000 2.147 246 F HA 0.204 4.723 4.527 -0.012 0.000 0.291 246 F C 0.843 176.632 175.800 -0.017 0.000 1.093 246 F CA 0.813 58.800 58.000 -0.022 0.000 1.263 246 F CB 0.047 39.032 39.000 -0.024 0.000 1.036 246 F HN 0.331 nan 8.300 nan 0.000 0.481 247 N N 0.000 118.527 118.700 -0.288 0.000 1.763 247 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 247 N CA 0.000 52.791 53.050 -0.431 0.000 0.885 247 N CB 0.000 37.999 38.487 -0.814 0.000 1.341 247 N HN 0.000 nan 8.380 nan 0.000 0.667