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 3m2v_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 SQGGFNLE 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 0.000 177.309 177.584 -0.459 0.000 1.274 2 A CA 0.000 51.793 52.037 -0.407 0.000 0.836 2 A CB 0.000 18.581 19.000 -0.699 0.000 0.831 3 Q N 0.171 119.743 119.800 -0.381 0.000 2.378 3 Q HA 0.266 4.598 4.340 -0.013 0.000 0.216 3 Q C 0.567 176.566 176.000 -0.002 0.000 0.892 3 Q CA 1.026 56.749 55.803 -0.134 0.000 0.931 3 Q CB 0.001 28.710 28.738 -0.047 0.000 1.086 3 Q HN 1.086 nan 8.270 nan 0.000 0.528 4 Y N -1.354 118.993 120.300 0.078 0.000 2.742 4 Y HA -0.378 4.164 4.550 -0.014 0.000 0.485 4 Y C 0.031 176.059 175.900 0.212 0.000 1.119 4 Y CA 1.874 60.050 58.100 0.126 0.000 2.917 4 Y CB -1.371 37.158 38.460 0.114 0.000 0.951 4 Y HN 0.445 nan 8.280 nan 0.000 0.562 5 Y N 1.824 122.228 120.300 0.174 0.000 2.480 5 Y HA 0.568 5.111 4.550 -0.012 0.000 0.329 5 Y C -2.721 173.243 175.900 0.106 0.000 1.127 5 Y CA -2.573 55.607 58.100 0.133 0.000 1.037 5 Y CB 1.733 40.276 38.460 0.137 0.000 1.320 5 Y HN -0.165 nan 8.280 nan 0.000 0.446 6 P HA 0.727 nan 4.420 nan 0.000 0.278 6 P C -0.508 176.762 177.300 -0.050 0.000 1.266 6 P CA 0.025 63.025 63.100 -0.167 0.000 0.807 6 P CB 1.661 33.231 31.700 -0.215 0.000 1.094 7 G N -0.873 107.950 108.800 0.038 0.000 2.375 7 G HA2 0.182 4.134 3.960 -0.013 0.000 0.663 7 G HA3 0.182 4.134 3.960 -0.013 0.000 0.663 7 G C -0.080 174.894 174.900 0.124 0.000 1.391 7 G CA -0.024 45.147 45.100 0.117 0.000 0.949 7 G HN 0.728 nan 8.290 nan 0.000 0.646 8 T N -2.455 112.172 114.554 0.121 0.000 3.132 8 T HA 0.517 4.859 4.350 -0.013 0.000 0.274 8 T C 1.067 175.829 174.700 0.104 0.000 1.011 8 T CA 1.109 63.264 62.100 0.092 0.000 0.899 8 T CB -0.027 68.877 68.868 0.060 0.000 1.089 8 T HN 1.564 nan 8.240 nan 0.000 0.543 9 T N -0.314 114.331 114.554 0.152 0.000 2.881 9 T HA 0.458 4.800 4.350 -0.013 0.000 0.278 9 T C 1.091 175.837 174.700 0.077 0.000 0.982 9 T CA -0.928 61.255 62.100 0.139 0.000 0.989 9 T CB 1.735 70.747 68.868 0.240 0.000 1.058 9 T HN 0.055 nan 8.240 nan 0.000 0.529 10 K N 0.029 120.454 120.400 0.042 0.000 2.097 10 K HA -0.055 4.257 4.320 -0.013 0.000 0.206 10 K C 2.247 178.820 176.600 -0.045 0.000 1.049 10 K CA 0.938 57.223 56.287 -0.002 0.000 0.933 10 K CB -0.680 31.814 32.500 -0.008 0.000 0.717 10 K HN 0.349 nan 8.250 nan 0.000 0.442 11 V N 1.762 121.626 119.914 -0.084 0.000 2.252 11 V HA -0.331 3.781 4.120 -0.013 0.000 0.249 11 V C 2.434 178.423 176.094 -0.174 0.000 1.056 11 V CA 2.237 64.393 62.300 -0.240 0.000 1.022 11 V CB -0.789 30.644 31.823 -0.650 0.000 0.641 11 V HN 0.419 nan 8.190 nan 0.000 0.445 12 A N -0.772 122.046 122.820 -0.003 0.000 1.902 12 A HA -0.290 4.022 4.320 -0.013 0.000 0.217 12 A C 2.166 179.797 177.584 0.079 0.000 1.181 12 A CA 2.130 54.268 52.037 0.169 0.000 0.623 12 A CB -0.555 18.655 19.000 0.349 0.000 0.818 12 A HN 0.555 nan 8.150 nan 0.000 0.443 13 Q N 0.628 120.442 119.800 0.023 0.000 2.084 13 Q HA -0.165 4.167 4.340 -0.013 0.000 0.202 13 Q C 1.737 177.649 176.000 -0.147 0.000 0.978 13 Q CA 2.153 57.935 55.803 -0.035 0.000 0.844 13 Q CB -0.398 28.317 28.738 -0.037 0.000 0.898 13 Q HN 0.662 nan 8.270 nan 0.000 0.426 14 N N 0.095 118.697 118.700 -0.164 0.000 2.104 14 N HA -0.146 4.586 4.740 -0.013 0.000 0.190 14 N C 1.658 177.070 175.510 -0.163 0.000 1.024 14 N CA 1.414 54.322 53.050 -0.237 0.000 0.853 14 N CB -0.259 38.142 38.487 -0.144 0.000 1.008 14 N HN 0.314 nan 8.380 nan 0.000 0.424 15 R N 0.814 121.246 120.500 -0.114 0.000 2.073 15 R HA 0.044 4.377 4.340 -0.013 0.000 0.234 15 R C 2.312 178.534 176.300 -0.131 0.000 1.134 15 R CA 0.962 56.987 56.100 -0.125 0.000 0.952 15 R CB -0.165 29.937 30.300 -0.331 0.000 0.850 15 R HN 0.270 nan 8.270 nan 0.000 0.433 16 R N 0.456 120.896 120.500 -0.099 0.000 2.083 16 R HA -0.099 4.233 4.340 -0.013 0.000 0.237 16 R C 1.982 178.085 176.300 -0.328 0.000 1.137 16 R CA 1.499 57.536 56.100 -0.104 0.000 0.951 16 R CB -0.376 29.949 30.300 0.042 0.000 0.851 16 R HN 0.264 nan 8.270 nan 0.000 0.434 17 N N 0.356 118.780 118.700 -0.460 0.000 2.120 17 N HA -0.141 4.591 4.740 -0.013 0.000 0.188 17 N C 1.594 176.693 175.510 -0.685 0.000 1.024 17 N CA 1.252 53.775 53.050 -0.879 0.000 0.852 17 N CB -0.396 37.108 38.487 -1.638 0.000 1.003 17 N HN 0.086 nan 8.380 nan 0.000 0.424 18 F N 0.913 120.558 119.950 -0.508 0.000 2.216 18 F HA -0.128 4.391 4.527 -0.014 0.000 0.300 18 F C 2.407 178.048 175.800 -0.266 0.000 1.085 18 F CA 0.478 58.245 58.000 -0.387 0.000 1.326 18 F CB -0.547 38.230 39.000 -0.372 0.000 1.027 18 F HN 0.071 nan 8.300 nan 0.000 0.497 19 C N -0.896 118.286 119.300 -0.196 0.000 2.467 19 C HA -0.012 4.440 4.460 -0.013 0.000 0.279 19 C C 1.267 175.941 174.990 -0.528 0.000 1.347 19 C CA -0.098 58.702 59.018 -0.364 0.000 1.748 19 C CB -1.189 26.168 27.740 -0.639 0.000 1.977 19 C HN 0.238 nan 8.230 nan 0.000 0.501 20 N N 1.529 119.873 118.700 -0.592 0.000 2.406 20 N HA 0.090 4.822 4.740 -0.013 0.000 0.265 20 N C -1.810 173.679 175.510 -0.036 0.000 1.203 20 N CA -1.540 51.308 53.050 -0.336 0.000 0.945 20 N CB 0.902 39.293 38.487 -0.159 0.000 1.165 20 N HN 0.198 nan 8.380 nan 0.000 0.485 21 P HA -0.065 nan 4.420 nan 0.000 0.225 21 P C 0.231 177.568 177.300 0.061 0.000 1.148 21 P CA 1.101 64.222 63.100 0.035 0.000 0.779 21 P CB 0.332 32.056 31.700 0.040 0.000 0.780 22 E N -2.397 117.855 120.200 0.086 0.000 2.481 22 E HA -0.067 4.275 4.350 -0.013 0.000 0.195 22 E C 0.143 176.787 176.600 0.074 0.000 1.047 22 E CA -0.159 56.286 56.400 0.074 0.000 0.867 22 E CB -0.209 29.542 29.700 0.085 0.000 0.858 22 E HN 0.317 nan 8.360 nan 0.000 0.513 23 Y N 2.210 122.488 120.300 -0.037 0.000 2.393 23 Y HA 0.057 4.600 4.550 -0.012 0.000 0.338 23 Y C 0.033 175.893 175.900 -0.068 0.000 1.029 23 Y CA -0.440 57.619 58.100 -0.069 0.000 1.239 23 Y CB 0.521 38.909 38.460 -0.121 0.000 1.170 23 Y HN -0.189 nan 8.280 nan 0.000 0.515 24 E N 7.391 127.257 120.200 -0.556 0.000 2.070 24 E HA 0.161 4.503 4.350 -0.013 0.000 0.282 24 E C -0.829 175.445 176.600 -0.543 0.000 1.104 24 E CA -0.441 55.721 56.400 -0.396 0.000 0.876 24 E CB 0.347 29.872 29.700 -0.291 0.000 1.055 24 E HN 0.763 nan 8.360 nan 0.000 0.401 25 L N 4.233 125.352 121.223 -0.174 0.000 2.559 25 L HA -0.015 4.317 4.340 -0.013 0.000 0.274 25 L C 0.930 177.758 176.870 -0.070 0.000 1.205 25 L CA 0.523 55.338 54.840 -0.042 0.000 0.907 25 L CB 0.146 42.263 42.059 0.098 0.000 1.153 25 L HN 0.577 nan 8.230 nan 0.000 0.490 26 E N 4.382 124.545 120.200 -0.062 0.000 2.415 26 E HA -0.045 4.298 4.350 -0.013 0.000 0.260 26 E C -0.213 176.399 176.600 0.019 0.000 1.016 26 E CA -0.154 56.222 56.400 -0.041 0.000 0.924 26 E CB 0.542 30.227 29.700 -0.024 0.000 0.961 26 E HN 0.324 nan 8.360 nan 0.000 0.459 27 K N 4.866 125.277 120.400 0.018 0.000 2.258 27 K HA 0.134 4.446 4.320 -0.013 0.000 0.284 27 K C 0.351 176.982 176.600 0.052 0.000 1.051 27 K CA -0.219 56.098 56.287 0.050 0.000 0.923 27 K CB 0.548 33.072 32.500 0.039 0.000 1.046 27 K HN 0.623 nan 8.250 nan 0.000 0.474 28 L N 4.375 125.646 121.223 0.080 0.000 2.642 28 L HA 0.222 4.554 4.340 -0.013 0.000 0.233 28 L C 0.478 177.396 176.870 0.080 0.000 1.077 28 L CA -0.231 54.655 54.840 0.078 0.000 0.879 28 L CB 0.147 42.264 42.059 0.097 0.000 1.151 28 L HN 0.640 nan 8.230 nan 0.000 0.495 29 R N -0.146 120.407 120.500 0.088 0.000 2.680 29 R HA 0.520 4.852 4.340 -0.013 0.000 0.269 29 R C -1.345 174.995 176.300 0.067 0.000 1.026 29 R CA -0.778 55.371 56.100 0.082 0.000 0.889 29 R CB 1.798 32.167 30.300 0.115 0.000 1.241 29 R HN -0.236 nan 8.270 nan 0.000 0.463 30 E N 2.388 122.618 120.200 0.050 0.000 2.197 30 E HA 0.483 4.826 4.350 -0.013 0.000 0.281 30 E C -1.111 175.508 176.600 0.032 0.000 0.995 30 E CA -0.580 55.842 56.400 0.037 0.000 0.808 30 E CB 1.178 30.893 29.700 0.025 0.000 1.093 30 E HN 0.548 nan 8.360 nan 0.000 0.394 31 I N 3.473 124.056 120.570 0.022 0.000 2.498 31 I HA 0.263 4.425 4.170 -0.013 0.000 0.290 31 I C -0.194 175.922 176.117 -0.002 0.000 1.032 31 I CA -1.068 60.237 61.300 0.009 0.000 1.073 31 I CB 2.053 40.054 38.000 0.001 0.000 1.251 31 I HN 0.595 nan 8.210 nan 0.000 0.426 32 S N 2.618 118.314 115.700 -0.008 0.000 2.585 32 S HA 0.121 4.583 4.470 -0.013 0.000 0.273 32 S C 0.624 175.212 174.600 -0.020 0.000 1.339 32 S CA -0.536 57.657 58.200 -0.012 0.000 1.028 32 S CB 1.201 64.393 63.200 -0.014 0.000 0.906 32 S HN 0.584 nan 8.310 nan 0.000 0.528 33 D N 1.269 121.658 120.400 -0.018 0.000 2.154 33 D HA -0.205 4.428 4.640 -0.013 0.000 0.190 33 D C 1.694 177.973 176.300 -0.034 0.000 1.003 33 D CA 2.074 56.061 54.000 -0.022 0.000 0.849 33 D CB -0.415 40.376 40.800 -0.015 0.000 0.942 33 D HN 0.902 nan 8.370 nan 0.000 0.446 34 E N 0.132 120.311 120.200 -0.036 0.000 2.085 34 E HA -0.193 4.149 4.350 -0.013 0.000 0.194 34 E C 1.325 177.893 176.600 -0.053 0.000 0.994 34 E CA 1.227 57.600 56.400 -0.046 0.000 0.801 34 E CB 0.146 29.822 29.700 -0.040 0.000 0.743 34 E HN 0.138 nan 8.360 nan 0.000 0.453 35 D N -0.277 120.096 120.400 -0.045 0.000 2.178 35 D HA -0.107 4.525 4.640 -0.013 0.000 0.202 35 D C 1.998 178.256 176.300 -0.070 0.000 0.974 35 D CA 0.593 54.562 54.000 -0.051 0.000 0.841 35 D CB -0.003 40.775 40.800 -0.036 0.000 0.953 35 D HN 0.089 nan 8.370 nan 0.000 0.478 36 V N 0.530 120.403 119.914 -0.067 0.000 2.295 36 V HA -0.205 3.907 4.120 -0.013 0.000 0.246 36 V C 2.653 178.682 176.094 -0.108 0.000 1.049 36 V CA 1.008 63.256 62.300 -0.086 0.000 1.024 36 V CB -0.473 31.310 31.823 -0.067 0.000 0.648 36 V HN 0.058 nan 8.190 nan 0.000 0.447 37 V N -0.198 119.662 119.914 -0.089 0.000 2.332 37 V HA -0.335 3.777 4.120 -0.013 0.000 0.248 37 V C 2.440 178.450 176.094 -0.139 0.000 1.055 37 V CA 2.248 64.485 62.300 -0.104 0.000 1.038 37 V CB -0.756 31.017 31.823 -0.083 0.000 0.651 37 V HN 0.544 nan 8.190 nan 0.000 0.450 38 K N -0.393 119.937 120.400 -0.117 0.000 2.057 38 K HA -0.108 4.204 4.320 -0.013 0.000 0.207 38 K C 2.032 178.541 176.600 -0.152 0.000 1.049 38 K CA 1.588 57.804 56.287 -0.118 0.000 0.931 38 K CB -0.295 32.154 32.500 -0.085 0.000 0.714 38 K HN 0.384 nan 8.250 nan 0.000 0.440 39 I N 0.955 121.431 120.570 -0.156 0.000 2.315 39 I HA -0.280 3.882 4.170 -0.013 0.000 0.248 39 I C 2.027 177.981 176.117 -0.272 0.000 1.117 39 I CA 1.109 62.301 61.300 -0.180 0.000 1.404 39 I CB -0.114 37.785 38.000 -0.168 0.000 1.071 39 I HN 0.121 nan 8.210 nan 0.000 0.419 40 L N 0.225 121.248 121.223 -0.334 0.000 2.046 40 L HA -0.090 4.242 4.340 -0.013 0.000 0.208 40 L C 1.836 178.224 176.870 -0.803 0.000 1.077 40 L CA 1.229 55.720 54.840 -0.583 0.000 0.747 40 L CB -0.887 40.860 42.059 -0.519 0.000 0.896 40 L HN 0.508 nan 8.230 nan 0.000 0.432 41 G N -1.318 107.184 108.800 -0.497 0.000 2.153 41 G HA2 -0.282 3.670 3.960 -0.013 0.000 0.252 41 G HA3 -0.282 3.670 3.960 -0.013 0.000 0.252 41 G C 0.609 175.337 174.900 -0.287 0.000 0.994 41 G CA 0.564 45.459 45.100 -0.342 0.000 0.698 41 G HN 0.430 nan 8.290 nan 0.000 0.521 42 H N -0.078 118.927 119.070 -0.108 0.000 2.465 42 H HA 0.152 4.700 4.556 -0.013 0.000 0.289 42 H C 1.749 177.046 175.328 -0.050 0.000 1.022 42 H CA 1.509 57.513 56.048 -0.074 0.000 1.340 42 H CB 0.393 30.105 29.762 -0.083 0.000 1.437 42 H HN 0.862 nan 8.280 nan 0.000 0.539 43 R N -0.197 120.314 120.500 0.018 0.000 2.774 43 R HA 0.711 5.043 4.340 -0.013 0.000 0.272 43 R C -1.046 175.214 176.300 -0.066 0.000 1.000 43 R CA -0.860 55.227 56.100 -0.023 0.000 0.906 43 R CB 1.685 31.964 30.300 -0.035 0.000 1.227 43 R HN -0.017 nan 8.270 nan 0.000 0.468 44 A N 2.286 125.066 122.820 -0.067 0.000 2.351 44 A HA 0.475 4.787 4.320 -0.013 0.000 0.257 44 A C -2.072 175.459 177.584 -0.088 0.000 1.087 44 A CA -1.660 50.335 52.037 -0.070 0.000 0.798 44 A CB -0.124 18.843 19.000 -0.055 0.000 1.033 44 A HN 0.675 nan 8.150 nan 0.000 0.488 45 P HA 0.217 nan 4.420 nan 0.000 0.271 45 P C 0.839 178.090 177.300 -0.082 0.000 1.216 45 P CA 1.361 64.412 63.100 -0.082 0.000 0.771 45 P CB 0.967 32.629 31.700 -0.064 0.000 0.864 46 G N 1.931 110.673 108.800 -0.096 0.000 2.234 46 G HA2 -0.281 3.672 3.960 -0.013 0.000 0.260 46 G HA3 -0.281 3.672 3.960 -0.013 0.000 0.260 46 G C 0.203 175.041 174.900 -0.104 0.000 0.987 46 G CA 0.337 45.383 45.100 -0.090 0.000 0.625 46 G HN 0.709 nan 8.290 nan 0.000 0.532 47 E N 1.205 121.334 120.200 -0.119 0.000 2.360 47 E HA 0.347 4.689 4.350 -0.013 0.000 0.269 47 E C 0.189 176.678 176.600 -0.185 0.000 1.022 47 E CA -0.447 55.881 56.400 -0.120 0.000 0.887 47 E CB 0.356 29.996 29.700 -0.100 0.000 0.990 47 E HN 0.317 nan 8.360 nan 0.000 0.426 48 E N 2.687 122.804 120.200 -0.138 0.000 2.373 48 E HA 0.019 4.361 4.350 -0.013 0.000 0.263 48 E C -0.758 175.759 176.600 -0.138 0.000 1.073 48 E CA -0.094 56.217 56.400 -0.149 0.000 0.894 48 E CB 0.285 29.954 29.700 -0.051 0.000 1.008 48 E HN 0.425 nan 8.360 nan 0.000 0.420 49 Y N 2.020 122.305 120.300 -0.025 0.000 2.770 49 Y HA 0.036 4.578 4.550 -0.013 0.000 0.342 49 Y C -1.565 174.313 175.900 -0.036 0.000 1.221 49 Y CA -1.108 56.973 58.100 -0.032 0.000 1.560 49 Y CB -0.721 37.716 38.460 -0.038 0.000 1.213 49 Y HN 0.219 nan 8.280 nan 0.000 0.525 50 P HA 0.132 nan 4.420 nan 0.000 0.271 50 P C -0.637 176.676 177.300 0.022 0.000 1.233 50 P CA -0.197 62.930 63.100 0.045 0.000 0.789 50 P CB 0.800 32.516 31.700 0.026 0.000 0.951 51 S N -0.259 115.435 115.700 -0.011 0.000 2.532 51 S HA 0.318 4.781 4.470 -0.013 0.000 0.301 51 S C 0.491 175.049 174.600 -0.069 0.000 1.083 51 S CA -0.598 57.564 58.200 -0.062 0.000 1.025 51 S CB 1.807 64.974 63.200 -0.056 0.000 1.056 51 S HN 0.299 nan 8.310 nan 0.000 0.494 52 V N 1.846 121.679 119.914 -0.134 0.000 3.379 52 V HA 0.245 4.357 4.120 -0.013 0.000 0.249 52 V C -0.347 175.748 176.094 0.002 0.000 1.184 52 V CA 1.076 63.336 62.300 -0.067 0.000 1.106 52 V CB -0.179 31.609 31.823 -0.057 0.000 0.826 52 V HN 1.012 nan 8.190 nan 0.000 0.465 53 H N -1.763 117.306 119.070 -0.002 0.000 2.985 53 H HA 0.735 5.283 4.556 -0.013 0.000 0.360 53 H C -3.120 172.208 175.328 -0.000 0.000 1.221 53 H CA -2.810 53.237 56.048 -0.001 0.000 1.121 53 H CB 0.356 30.116 29.762 -0.003 0.000 1.854 53 H HN -0.142 nan 8.280 nan 0.000 0.551 54 P HA 0.083 nan 4.420 nan 0.000 0.270 54 P C -2.497 174.925 177.300 0.203 0.000 1.221 54 P CA -0.705 62.481 63.100 0.143 0.000 0.788 54 P CB -0.225 31.533 31.700 0.097 0.000 0.904 55 P HA 0.061 nan 4.420 nan 0.000 0.269 55 P C 0.986 178.351 177.300 0.108 0.000 1.215 55 P CA 0.152 63.307 63.100 0.092 0.000 0.780 55 P CB 0.280 32.006 31.700 0.044 0.000 0.898 56 L N 1.240 122.525 121.223 0.104 0.000 2.043 56 L HA -0.224 4.108 4.340 -0.013 0.000 0.212 56 L C 1.999 178.886 176.870 0.028 0.000 1.075 56 L CA 1.854 56.728 54.840 0.056 0.000 0.752 56 L CB -0.805 41.281 42.059 0.044 0.000 0.891 56 L HN 0.493 nan 8.230 nan 0.000 0.432 57 E N -0.081 120.136 120.200 0.028 0.000 2.409 57 E HA -0.168 4.174 4.350 -0.013 0.000 0.198 57 E C 1.235 177.845 176.600 0.016 0.000 1.024 57 E CA 0.576 56.987 56.400 0.017 0.000 0.861 57 E CB 0.027 29.737 29.700 0.016 0.000 0.788 57 E HN 0.574 nan 8.360 nan 0.000 0.521 58 E N -0.413 119.801 120.200 0.023 0.000 2.444 58 E HA 0.116 4.458 4.350 -0.013 0.000 0.191 58 E C 1.254 177.863 176.600 0.015 0.000 1.041 58 E CA -0.066 56.346 56.400 0.020 0.000 0.883 58 E CB 0.358 30.074 29.700 0.027 0.000 1.024 58 E HN 0.243 nan 8.360 nan 0.000 0.470 59 M N -0.157 119.448 119.600 0.010 0.000 2.538 59 M HA 0.027 4.499 4.480 -0.013 0.000 0.259 59 M C -0.095 176.200 176.300 -0.007 0.000 1.217 59 M CA 0.101 55.399 55.300 -0.003 0.000 1.131 59 M CB 0.405 32.993 32.600 -0.019 0.000 1.382 59 M HN -0.066 nan 8.290 nan 0.000 0.520 60 D N 3.753 124.151 120.400 -0.004 0.000 3.003 60 D HA -0.166 4.466 4.640 -0.013 0.000 0.223 60 D C -0.564 175.730 176.300 -0.009 0.000 1.204 60 D CA 0.665 54.663 54.000 -0.005 0.000 0.828 60 D CB -0.153 40.646 40.800 -0.002 0.000 0.918 60 D HN 0.573 nan 8.370 nan 0.000 0.401 61 E N 1.628 121.820 120.200 -0.013 0.000 2.277 61 E HA 0.591 4.933 4.350 -0.013 0.000 0.274 61 E C -1.828 174.765 176.600 -0.012 0.000 1.022 61 E CA -1.866 54.524 56.400 -0.017 0.000 0.853 61 E CB 0.556 30.241 29.700 -0.026 0.000 1.086 61 E HN 0.206 nan 8.360 nan 0.000 0.397 62 P HA -0.046 nan 4.420 nan 0.000 0.271 62 P C -0.348 176.947 177.300 -0.007 0.000 1.244 62 P CA -0.169 62.926 63.100 -0.008 0.000 0.793 62 P CB 0.494 32.189 31.700 -0.008 0.000 0.984 63 E N 0.331 120.528 120.200 -0.005 0.000 2.465 63 E HA -0.003 4.340 4.350 -0.013 0.000 0.260 63 E C -0.493 176.105 176.600 -0.003 0.000 0.980 63 E CA 0.596 56.994 56.400 -0.003 0.000 0.927 63 E CB 0.091 29.790 29.700 -0.002 0.000 0.934 63 E HN 0.306 nan 8.360 nan 0.000 0.459 64 D N 2.867 123.265 120.400 -0.003 0.000 2.333 64 D HA 0.160 4.792 4.640 -0.013 0.000 0.225 64 D C 0.047 176.347 176.300 -0.000 0.000 1.345 64 D CA -0.136 53.863 54.000 -0.002 0.000 0.971 64 D CB 0.914 41.712 40.800 -0.004 0.000 1.451 64 D HN 0.373 nan 8.370 nan 0.000 0.561 65 A N 4.151 126.971 122.820 0.001 0.000 2.024 65 A HA -0.143 4.169 4.320 -0.013 0.000 0.220 65 A C 1.928 179.514 177.584 0.004 0.000 1.164 65 A CA 0.957 52.996 52.037 0.003 0.000 0.643 65 A CB -0.276 18.725 19.000 0.003 0.000 0.806 65 A HN 0.636 nan 8.150 nan 0.000 0.451 66 I N -0.828 119.744 120.570 0.004 0.000 2.277 66 I HA -0.112 4.050 4.170 -0.013 0.000 0.243 66 I C 2.491 178.611 176.117 0.006 0.000 1.094 66 I CA 1.180 62.483 61.300 0.006 0.000 1.393 66 I CB -1.239 36.764 38.000 0.006 0.000 1.078 66 I HN 0.397 nan 8.210 nan 0.000 0.417 67 R N 1.231 121.733 120.500 0.003 0.000 2.083 67 R HA -0.215 4.117 4.340 -0.013 0.000 0.237 67 R C 2.084 178.386 176.300 0.004 0.000 1.137 67 R CA 1.756 57.858 56.100 0.002 0.000 0.951 67 R CB -0.114 30.184 30.300 -0.003 0.000 0.851 67 R HN 0.398 nan 8.270 nan 0.000 0.434 68 E N -0.318 119.884 120.200 0.003 0.000 2.160 68 E HA -0.191 4.151 4.350 -0.013 0.000 0.195 68 E C 1.861 178.465 176.600 0.007 0.000 0.991 68 E CA 1.672 58.074 56.400 0.004 0.000 0.810 68 E CB -0.001 29.701 29.700 0.004 0.000 0.742 68 E HN 0.395 nan 8.360 nan 0.000 0.466 69 M N -0.032 119.572 119.600 0.008 0.000 2.509 69 M HA 0.062 4.534 4.480 -0.013 0.000 0.250 69 M C -0.184 176.124 176.300 0.012 0.000 1.132 69 M CA 0.218 55.524 55.300 0.010 0.000 1.080 69 M CB 1.077 33.683 32.600 0.010 0.000 1.408 69 M HN -0.181 nan 8.290 nan 0.000 0.484 70 V N 1.427 121.348 119.914 0.012 0.000 2.334 70 V HA 0.179 4.291 4.120 -0.013 0.000 0.281 70 V C -0.226 175.877 176.094 0.015 0.000 1.016 70 V CA -0.806 61.503 62.300 0.015 0.000 0.832 70 V CB 1.109 32.942 31.823 0.016 0.000 0.999 70 V HN 0.143 nan 8.190 nan 0.000 0.439 71 E N 8.114 128.324 120.200 0.016 0.000 2.328 71 E HA 0.225 4.567 4.350 -0.013 0.000 0.265 71 E C -2.235 174.374 176.600 0.016 0.000 1.057 71 E CA -1.031 55.378 56.400 0.015 0.000 0.916 71 E CB 0.607 30.316 29.700 0.016 0.000 0.993 71 E HN 0.459 nan 8.360 nan 0.000 0.446 72 P HA 0.124 nan 4.420 nan 0.000 0.272 72 P C -0.146 177.159 177.300 0.009 0.000 1.223 72 P CA -0.220 62.889 63.100 0.015 0.000 0.784 72 P CB 0.321 32.032 31.700 0.019 0.000 0.923 73 I N -1.382 119.191 120.570 0.005 0.000 2.882 73 I HA 0.132 4.294 4.170 -0.013 0.000 0.286 73 I C 0.601 176.703 176.117 -0.026 0.000 1.139 73 I CA -0.328 60.967 61.300 -0.008 0.000 1.379 73 I CB 0.270 38.263 38.000 -0.012 0.000 1.410 73 I HN 0.117 nan 8.210 nan 0.000 0.594 74 D N 3.659 124.034 120.400 -0.041 0.000 2.182 74 D HA -0.115 4.518 4.640 -0.013 0.000 0.201 74 D C 2.114 178.358 176.300 -0.093 0.000 0.986 74 D CA 1.754 55.719 54.000 -0.058 0.000 0.847 74 D CB -0.390 40.372 40.800 -0.063 0.000 0.942 74 D HN 0.912 nan 8.370 nan 0.000 0.467 75 G N 0.715 109.440 108.800 -0.124 0.000 2.408 75 G HA2 -0.140 3.812 3.960 -0.013 0.000 0.217 75 G HA3 -0.140 3.812 3.960 -0.013 0.000 0.217 75 G C 1.723 176.554 174.900 -0.115 0.000 1.150 75 G CA 1.050 46.047 45.100 -0.172 0.000 0.776 75 G HN 0.403 nan 8.290 nan 0.000 0.542 76 A N 1.233 124.020 122.820 -0.054 0.000 1.898 76 A HA 0.003 4.315 4.320 -0.013 0.000 0.216 76 A C 2.297 179.907 177.584 0.043 0.000 1.181 76 A CA 1.870 53.912 52.037 0.009 0.000 0.620 76 A CB -0.357 18.663 19.000 0.033 0.000 0.819 76 A HN 0.368 nan 8.150 nan 0.000 0.442 77 K N -0.162 120.247 120.400 0.015 0.000 2.074 77 K HA -0.178 4.134 4.320 -0.013 0.000 0.209 77 K C 2.093 178.704 176.600 0.018 0.000 1.048 77 K CA 1.485 57.786 56.287 0.024 0.000 0.926 77 K CB -0.364 32.137 32.500 0.001 0.000 0.713 77 K HN 0.454 nan 8.250 nan 0.000 0.444 78 A N 0.245 123.044 122.820 -0.035 0.000 2.072 78 A HA 0.181 4.493 4.320 -0.013 0.000 0.216 78 A C 1.541 179.067 177.584 -0.098 0.000 1.156 78 A CA 0.978 52.983 52.037 -0.054 0.000 0.701 78 A CB -0.145 18.799 19.000 -0.093 0.000 0.816 78 A HN 0.450 nan 8.150 nan 0.000 0.458 79 G N -0.036 108.654 108.800 -0.183 0.000 2.132 79 G HA2 -0.188 3.764 3.960 -0.013 0.000 0.228 79 G HA3 -0.188 3.764 3.960 -0.013 0.000 0.228 79 G C -0.512 174.146 174.900 -0.404 0.000 1.000 79 G CA 0.087 44.875 45.100 -0.520 0.000 0.693 79 G HN 0.434 nan 8.290 nan 0.000 0.515 80 D N 0.417 120.667 120.400 -0.250 0.000 2.506 80 D HA 0.186 4.818 4.640 -0.013 0.000 0.234 80 D C 1.426 177.628 176.300 -0.162 0.000 1.143 80 D CA 0.223 54.112 54.000 -0.184 0.000 0.871 80 D CB 0.443 41.115 40.800 -0.215 0.000 1.190 80 D HN 0.451 nan 8.370 nan 0.000 0.459 81 R N 0.430 120.869 120.500 -0.102 0.000 2.817 81 R HA 0.083 4.416 4.340 -0.013 0.000 0.264 81 R C -0.333 175.915 176.300 -0.087 0.000 1.009 81 R CA -0.153 55.900 56.100 -0.079 0.000 1.133 81 R CB 0.353 30.621 30.300 -0.053 0.000 1.013 81 R HN 0.181 nan 8.270 nan 0.000 0.453 82 V N 4.119 123.992 119.914 -0.068 0.000 2.465 82 V HA 0.264 4.376 4.120 -0.013 0.000 0.279 82 V C 0.380 176.416 176.094 -0.097 0.000 1.045 82 V CA -0.136 62.124 62.300 -0.066 0.000 0.938 82 V CB 1.167 32.973 31.823 -0.029 0.000 0.986 82 V HN 0.638 nan 8.190 nan 0.000 0.467 83 R N 2.951 123.363 120.500 -0.147 0.000 3.018 83 R HA 0.648 4.980 4.340 -0.013 0.000 0.243 83 R C -1.107 175.118 176.300 -0.126 0.000 1.315 83 R CA -0.808 55.111 56.100 -0.300 0.000 1.039 83 R CB 1.784 31.610 30.300 -0.789 0.000 1.315 83 R HN 0.720 nan 8.270 nan 0.000 0.492 84 Y N -1.819 118.341 120.300 -0.234 0.000 2.581 84 Y HA 0.797 5.339 4.550 -0.013 0.000 0.345 84 Y C -0.953 175.003 175.900 0.093 0.000 1.036 84 Y CA -1.265 56.820 58.100 -0.025 0.000 1.042 84 Y CB 1.578 40.026 38.460 -0.019 0.000 1.289 84 Y HN 0.498 nan 8.280 nan 0.000 0.471 85 I N 2.238 122.860 120.570 0.086 0.000 2.686 85 I HA 0.448 4.610 4.170 -0.013 0.000 0.295 85 I C -1.709 174.469 176.117 0.101 0.000 1.114 85 I CA -0.758 60.515 61.300 -0.044 0.000 1.038 85 I CB 2.246 40.157 38.000 -0.147 0.000 1.238 85 I HN 0.943 nan 8.210 nan 0.000 0.420 86 Q N 6.026 125.804 119.800 -0.036 0.000 2.356 86 Q HA 0.538 4.870 4.340 -0.013 0.000 0.270 86 Q C -2.177 173.672 176.000 -0.251 0.000 1.058 86 Q CA -0.530 55.282 55.803 0.015 0.000 0.802 86 Q CB 2.030 30.832 28.738 0.107 0.000 1.303 86 Q HN 0.595 nan 8.270 nan 0.000 0.444 87 F N 0.709 120.716 119.950 0.094 0.000 2.546 87 F HA 0.520 5.040 4.527 -0.013 0.000 0.320 87 F C -0.004 175.844 175.800 0.080 0.000 1.076 87 F CA -0.597 57.471 58.000 0.112 0.000 0.928 87 F CB 2.707 41.791 39.000 0.140 0.000 1.189 87 F HN 0.356 nan 8.300 nan 0.000 0.465 88 T N 1.797 116.530 114.554 0.299 0.000 2.855 88 T HA 0.394 4.736 4.350 -0.013 0.000 0.281 88 T C -1.311 173.507 174.700 0.197 0.000 1.007 88 T CA -0.765 61.449 62.100 0.189 0.000 1.009 88 T CB 1.063 70.032 68.868 0.168 0.000 0.983 88 T HN 0.348 nan 8.240 nan 0.000 0.455 89 D N 1.566 122.039 120.400 0.123 0.000 2.629 89 D HA 0.250 4.882 4.640 -0.013 0.000 0.250 89 D C -0.325 176.025 176.300 0.083 0.000 1.126 89 D CA -0.334 53.719 54.000 0.089 0.000 0.852 89 D CB 2.059 42.876 40.800 0.028 0.000 1.335 89 D HN 0.417 nan 8.370 nan 0.000 0.518 90 S N 1.713 117.459 115.700 0.077 0.000 2.549 90 S HA 0.035 4.497 4.470 -0.013 0.000 0.286 90 S C 1.587 176.163 174.600 -0.041 0.000 1.314 90 S CA -0.206 58.034 58.200 0.066 0.000 1.062 90 S CB 0.460 63.734 63.200 0.124 0.000 0.865 90 S HN 0.372 nan 8.310 nan 0.000 0.498 91 M N 4.063 123.567 119.600 -0.160 0.000 2.549 91 M HA -0.036 4.436 4.480 -0.013 0.000 0.260 91 M C -0.335 175.558 176.300 -0.678 0.000 1.076 91 M CA 0.954 56.020 55.300 -0.391 0.000 1.090 91 M CB -0.241 32.092 32.600 -0.445 0.000 1.418 91 M HN 0.683 nan 8.290 nan 0.000 0.486 92 Y N 0.151 120.343 120.300 -0.180 0.000 2.830 92 Y HA 0.147 4.689 4.550 -0.013 0.000 0.371 92 Y C -0.397 175.511 175.900 0.014 0.000 1.246 92 Y CA -0.478 57.513 58.100 -0.181 0.000 1.890 92 Y CB -1.270 37.196 38.460 0.010 0.000 1.995 92 Y HN 0.109 nan 8.280 nan 0.000 0.430 93 F N -1.615 118.350 119.950 0.026 0.000 2.965 93 F HA -0.265 4.253 4.527 -0.014 0.000 0.287 93 F C 1.146 176.955 175.800 0.016 0.000 0.790 93 F CA -0.264 57.749 58.000 0.021 0.000 1.279 93 F CB -1.736 37.291 39.000 0.045 0.000 1.409 93 F HN 0.319 nan 8.300 nan 0.000 0.446 94 A N 0.947 123.827 122.820 0.101 0.000 2.466 94 A HA 0.421 4.733 4.320 -0.013 0.000 0.238 94 A C -0.644 176.983 177.584 0.073 0.000 1.074 94 A CA -0.246 51.834 52.037 0.071 0.000 0.774 94 A CB 0.079 19.098 19.000 0.033 0.000 1.015 94 A HN 0.099 nan 8.150 nan 0.000 0.498 95 P HA -0.036 nan 4.420 nan 0.000 0.215 95 P C 0.668 178.023 177.300 0.093 0.000 1.157 95 P CA 1.910 65.091 63.100 0.135 0.000 0.859 95 P CB 0.022 31.832 31.700 0.182 0.000 0.786 96 A N -0.298 122.502 122.820 -0.033 0.000 2.269 96 A HA 0.558 4.870 4.320 -0.013 0.000 0.319 96 A C 0.083 177.575 177.584 -0.153 0.000 1.110 96 A CA -0.192 51.677 52.037 -0.281 0.000 0.847 96 A CB 0.716 19.572 19.000 -0.241 0.000 1.161 96 A HN 0.001 nan 8.150 nan 0.000 0.497 97 Q N -0.880 118.797 119.800 -0.206 0.000 2.565 97 Q HA 0.331 4.663 4.340 -0.013 0.000 0.294 97 Q C -2.354 173.532 176.000 -0.191 0.000 1.005 97 Q CA -1.612 54.100 55.803 -0.152 0.000 0.771 97 Q CB 1.069 29.727 28.738 -0.133 0.000 1.486 97 Q HN 0.324 nan 8.270 nan 0.000 0.422 98 P HA -0.123 nan 4.420 nan 0.000 0.214 98 P C 0.960 178.032 177.300 -0.380 0.000 1.163 98 P CA 1.653 64.563 63.100 -0.317 0.000 0.883 98 P CB 0.057 31.513 31.700 -0.407 0.000 0.788 99 Y N -0.995 119.211 120.300 -0.156 0.000 2.263 99 Y HA -0.126 4.416 4.550 -0.012 0.000 0.292 99 Y C 2.409 178.201 175.900 -0.179 0.000 1.130 99 Y CA 0.676 58.688 58.100 -0.146 0.000 1.179 99 Y CB -1.499 36.896 38.460 -0.108 0.000 0.998 99 Y HN -0.277 nan 8.280 nan 0.000 0.532 100 V N 0.329 120.192 119.914 -0.085 0.000 2.282 100 V HA -0.386 3.726 4.120 -0.013 0.000 0.249 100 V C 2.327 178.300 176.094 -0.202 0.000 1.057 100 V CA 2.212 64.408 62.300 -0.174 0.000 1.032 100 V CB -0.550 31.108 31.823 -0.274 0.000 0.645 100 V HN 0.360 nan 8.190 nan 0.000 0.447 101 R N -0.224 120.101 120.500 -0.291 0.000 2.070 101 R HA -0.131 4.201 4.340 -0.013 0.000 0.233 101 R C 2.597 178.456 176.300 -0.734 0.000 1.137 101 R CA 1.815 57.604 56.100 -0.519 0.000 0.945 101 R CB -0.614 29.284 30.300 -0.671 0.000 0.845 101 R HN 0.455 nan 8.270 nan 0.000 0.430 102 S N 0.455 115.867 115.700 -0.481 0.000 2.368 102 S HA -0.115 4.347 4.470 -0.013 0.000 0.225 102 S C 1.857 176.409 174.600 -0.080 0.000 1.030 102 S CA 1.182 59.205 58.200 -0.294 0.000 0.999 102 S CB -0.156 62.970 63.200 -0.124 0.000 0.844 102 S HN 0.293 nan 8.310 nan 0.000 0.459 103 R N 1.154 121.636 120.500 -0.029 0.000 2.073 103 R HA -0.023 4.309 4.340 -0.013 0.000 0.234 103 R C 2.645 178.980 176.300 0.058 0.000 1.134 103 R CA 1.355 57.481 56.100 0.043 0.000 0.952 103 R CB -0.562 29.765 30.300 0.045 0.000 0.850 103 R HN 0.407 nan 8.270 nan 0.000 0.433 104 A N 0.501 123.349 122.820 0.046 0.000 1.902 104 A HA -0.176 4.136 4.320 -0.013 0.000 0.217 104 A C 1.802 179.520 177.584 0.223 0.000 1.181 104 A CA 1.211 53.336 52.037 0.147 0.000 0.623 104 A CB -0.629 18.563 19.000 0.320 0.000 0.818 104 A HN 0.283 nan 8.150 nan 0.000 0.443 105 Y N -0.881 119.466 120.300 0.079 0.000 2.224 105 Y HA -0.065 4.478 4.550 -0.012 0.000 0.289 105 Y C 2.006 177.947 175.900 0.069 0.000 1.146 105 Y CA 0.665 58.840 58.100 0.125 0.000 1.182 105 Y CB -0.849 37.741 38.460 0.217 0.000 0.983 105 Y HN 0.191 nan 8.280 nan 0.000 0.524 106 L N -1.808 119.553 121.223 0.230 0.000 2.492 106 L HA -0.071 4.261 4.340 -0.013 0.000 0.223 106 L C 2.013 178.947 176.870 0.108 0.000 1.132 106 L CA 0.775 55.711 54.840 0.159 0.000 0.850 106 L CB -0.563 41.578 42.059 0.137 0.000 0.966 106 L HN 0.211 nan 8.230 nan 0.000 0.454 107 C N -1.491 117.859 119.300 0.083 0.000 2.519 107 C HA 0.042 4.494 4.460 -0.013 0.000 0.281 107 C C 2.733 177.713 174.990 -0.018 0.000 1.331 107 C CA 0.010 59.070 59.018 0.071 0.000 1.725 107 C CB -0.395 27.400 27.740 0.092 0.000 2.079 107 C HN 0.440 nan 8.230 nan 0.000 0.496 108 R N -0.995 119.400 120.500 -0.176 0.000 2.140 108 R HA 0.090 4.422 4.340 -0.013 0.000 0.213 108 R C -0.340 175.703 176.300 -0.427 0.000 1.059 108 R CA 0.854 56.700 56.100 -0.423 0.000 1.000 108 R CB 0.022 29.815 30.300 -0.845 0.000 0.910 108 R HN 0.474 nan 8.270 nan 0.000 0.455 109 Y N 0.326 120.675 120.300 0.083 0.000 2.468 109 Y HA 0.406 4.948 4.550 -0.013 0.000 0.342 109 Y C 0.239 176.164 175.900 0.041 0.000 1.021 109 Y CA -1.309 56.812 58.100 0.034 0.000 1.079 109 Y CB 0.925 39.370 38.460 -0.025 0.000 1.226 109 Y HN -0.281 nan 8.280 nan 0.000 0.460 110 R N 0.136 120.756 120.500 0.200 0.000 2.532 110 R HA 0.514 4.847 4.340 -0.013 0.000 0.272 110 R C 0.444 176.801 176.300 0.094 0.000 1.032 110 R CA -0.336 55.834 56.100 0.117 0.000 1.089 110 R CB 0.731 31.079 30.300 0.081 0.000 1.098 110 R HN 0.974 nan 8.270 nan 0.000 0.526 111 G N 0.274 109.118 108.800 0.074 0.000 2.338 111 G HA2 -0.212 3.740 3.960 -0.013 0.000 0.296 111 G HA3 -0.212 3.740 3.960 -0.013 0.000 0.296 111 G C -0.333 174.602 174.900 0.058 0.000 1.040 111 G CA 0.398 45.530 45.100 0.054 0.000 1.004 111 G HN 0.763 nan 8.290 nan 0.000 0.509 112 A N -0.078 122.793 122.820 0.085 0.000 2.343 112 A HA 0.686 4.998 4.320 -0.013 0.000 0.316 112 A C -0.417 177.230 177.584 0.104 0.000 1.104 112 A CA -0.236 51.864 52.037 0.104 0.000 0.768 112 A CB 1.520 20.624 19.000 0.173 0.000 1.213 112 A HN 0.438 nan 8.150 nan 0.000 0.456 113 D N 2.172 122.628 120.400 0.093 0.000 2.460 113 D HA 0.567 5.199 4.640 -0.013 0.000 0.232 113 D C -0.243 176.123 176.300 0.110 0.000 1.079 113 D CA 0.065 54.115 54.000 0.084 0.000 0.864 113 D CB 1.175 42.009 40.800 0.057 0.000 1.048 113 D HN 0.664 nan 8.370 nan 0.000 0.523 114 A N 2.673 125.565 122.820 0.121 0.000 2.304 114 A HA 0.782 5.094 4.320 -0.013 0.000 0.323 114 A C 0.289 177.905 177.584 0.053 0.000 1.195 114 A CA -0.491 51.620 52.037 0.124 0.000 0.826 114 A CB 1.402 20.488 19.000 0.144 0.000 1.184 114 A HN 0.528 nan 8.150 nan 0.000 0.496 115 G N 0.626 109.439 108.800 0.023 0.000 2.452 115 G HA2 0.575 4.527 3.960 -0.013 0.000 0.324 115 G HA3 0.575 4.527 3.960 -0.013 0.000 0.324 115 G C -0.637 174.206 174.900 -0.095 0.000 1.214 115 G CA -0.329 44.757 45.100 -0.023 0.000 0.947 115 G HN 0.650 nan 8.290 nan 0.000 0.478 116 T N 1.369 115.832 114.554 -0.152 0.000 2.823 116 T HA 0.687 5.029 4.350 -0.013 0.000 0.279 116 T C -0.470 174.060 174.700 -0.283 0.000 0.998 116 T CA -0.137 61.765 62.100 -0.330 0.000 0.994 116 T CB 1.345 69.806 68.868 -0.679 0.000 0.960 116 T HN 0.311 nan 8.240 nan 0.000 0.448 117 L N 1.033 122.082 121.223 -0.290 0.000 2.397 117 L HA 0.482 4.815 4.340 -0.013 0.000 0.251 117 L C 1.534 178.233 176.870 -0.285 0.000 1.064 117 L CA -0.821 53.887 54.840 -0.221 0.000 0.859 117 L CB 1.258 43.233 42.059 -0.139 0.000 1.468 117 L HN 0.657 nan 8.230 nan 0.000 0.411 118 S N -1.040 114.504 115.700 -0.261 0.000 2.402 118 S HA -0.039 4.423 4.470 -0.013 0.000 0.229 118 S C 1.278 175.411 174.600 -0.779 0.000 1.021 118 S CA 0.931 58.878 58.200 -0.422 0.000 0.974 118 S CB -0.466 62.554 63.200 -0.301 0.000 0.800 118 S HN 0.860 nan 8.310 nan 0.000 0.484 119 G N 1.388 109.887 108.800 -0.502 0.000 3.192 119 G HA2 0.466 4.418 3.960 -0.013 0.000 0.239 119 G HA3 0.466 4.418 3.960 -0.013 0.000 0.239 119 G C 0.246 175.081 174.900 -0.108 0.000 1.084 119 G CA -0.679 44.214 45.100 -0.346 0.000 0.784 119 G HN 0.670 nan 8.290 nan 0.000 0.540 120 R N -1.212 119.213 120.500 -0.125 0.000 2.690 120 R HA 0.644 4.976 4.340 -0.013 0.000 0.269 120 R C -2.052 174.205 176.300 -0.071 0.000 1.037 120 R CA -0.958 55.119 56.100 -0.039 0.000 0.877 120 R CB 0.944 31.235 30.300 -0.016 0.000 1.255 120 R HN -0.022 nan 8.270 nan 0.000 0.467 121 Q N 1.966 121.763 119.800 -0.005 0.000 2.345 121 Q HA 0.546 4.879 4.340 -0.013 0.000 0.275 121 Q C -1.764 174.287 176.000 0.085 0.000 1.063 121 Q CA -0.773 55.012 55.803 -0.029 0.000 0.819 121 Q CB 2.768 31.445 28.738 -0.102 0.000 1.356 121 Q HN 0.779 nan 8.270 nan 0.000 0.418 122 I N 3.967 124.584 120.570 0.077 0.000 2.769 122 I HA 0.605 4.767 4.170 -0.013 0.000 0.298 122 I C -1.532 174.710 176.117 0.209 0.000 1.128 122 I CA -1.014 60.375 61.300 0.149 0.000 1.031 122 I CB 2.085 40.126 38.000 0.069 0.000 1.235 122 I HN 0.781 nan 8.210 nan 0.000 0.423 123 I N 5.906 126.628 120.570 0.253 0.000 2.608 123 I HA 0.488 4.650 4.170 -0.013 0.000 0.295 123 I C -1.297 174.901 176.117 0.134 0.000 1.049 123 I CA -0.297 61.128 61.300 0.208 0.000 1.063 123 I CB 1.890 40.012 38.000 0.204 0.000 1.248 123 I HN 0.650 nan 8.210 nan 0.000 0.424 124 E N 4.587 124.845 120.200 0.096 0.000 2.222 124 E HA 0.557 4.899 4.350 -0.013 0.000 0.267 124 E C -1.156 175.457 176.600 0.022 0.000 0.884 124 E CA -0.572 55.866 56.400 0.064 0.000 0.764 124 E CB 2.510 32.245 29.700 0.058 0.000 1.169 124 E HN 0.596 nan 8.360 nan 0.000 0.413 125 T N 0.562 115.106 114.554 -0.016 0.000 2.693 125 T HA 0.223 4.565 4.350 -0.013 0.000 0.304 125 T C -1.356 173.306 174.700 -0.063 0.000 1.471 125 T CA -0.853 61.227 62.100 -0.033 0.000 0.993 125 T CB 0.961 69.802 68.868 -0.044 0.000 1.554 125 T HN 0.228 nan 8.240 nan 0.000 0.496 126 R N 2.074 122.532 120.500 -0.070 0.000 2.570 126 R HA 0.122 4.455 4.340 -0.013 0.000 0.277 126 R C 1.411 177.629 176.300 -0.137 0.000 1.039 126 R CA 0.279 56.318 56.100 -0.102 0.000 1.065 126 R CB 0.325 30.562 30.300 -0.105 0.000 0.964 126 R HN 0.906 nan 8.270 nan 0.000 0.428 127 E N 3.673 123.784 120.200 -0.148 0.000 2.082 127 E HA -0.337 4.006 4.350 -0.013 0.000 0.215 127 E C 1.708 178.206 176.600 -0.171 0.000 1.048 127 E CA 2.578 58.906 56.400 -0.121 0.000 0.869 127 E CB 0.059 29.749 29.700 -0.016 0.000 0.773 127 E HN 0.603 nan 8.360 nan 0.000 0.466 128 R N 0.064 120.294 120.500 -0.450 0.000 2.152 128 R HA -0.131 4.201 4.340 -0.013 0.000 0.232 128 R C 1.361 177.551 176.300 -0.182 0.000 1.117 128 R CA 1.757 57.598 56.100 -0.431 0.000 0.981 128 R CB -0.193 29.656 30.300 -0.751 0.000 0.870 128 R HN 0.261 nan 8.270 nan 0.000 0.451 129 D N 1.125 121.422 120.400 -0.172 0.000 2.183 129 D HA -0.077 4.555 4.640 -0.013 0.000 0.205 129 D C 1.986 178.203 176.300 -0.138 0.000 0.962 129 D CA 0.563 54.486 54.000 -0.129 0.000 0.849 129 D CB -0.036 40.699 40.800 -0.109 0.000 0.978 129 D HN 0.143 nan 8.370 nan 0.000 0.488 130 L N 2.038 123.183 121.223 -0.129 0.000 2.013 130 L HA -0.222 4.110 4.340 -0.013 0.000 0.212 130 L C 1.984 178.785 176.870 -0.114 0.000 1.073 130 L CA 1.856 56.619 54.840 -0.128 0.000 0.753 130 L CB -0.486 41.521 42.059 -0.088 0.000 0.890 130 L HN -0.058 nan 8.230 nan 0.000 0.432 131 E N -0.481 119.685 120.200 -0.058 0.000 2.070 131 E HA -0.278 4.064 4.350 -0.013 0.000 0.197 131 E C 2.135 178.697 176.600 -0.064 0.000 1.004 131 E CA 1.856 58.236 56.400 -0.034 0.000 0.805 131 E CB -0.198 29.528 29.700 0.044 0.000 0.744 131 E HN 0.559 nan 8.360 nan 0.000 0.451 132 K N 0.467 120.823 120.400 -0.074 0.000 2.025 132 K HA -0.101 4.211 4.320 -0.013 0.000 0.207 132 K C 2.252 178.771 176.600 -0.135 0.000 1.049 132 K CA 1.035 57.274 56.287 -0.079 0.000 0.933 132 K CB -0.190 32.273 32.500 -0.062 0.000 0.714 132 K HN 0.104 nan 8.250 nan 0.000 0.438 133 I N 1.275 121.700 120.570 -0.241 0.000 2.208 133 I HA -0.311 3.851 4.170 -0.013 0.000 0.245 133 I C 2.218 178.141 176.117 -0.324 0.000 1.097 133 I CA 1.235 62.270 61.300 -0.441 0.000 1.363 133 I CB -0.204 37.377 38.000 -0.698 0.000 1.051 133 I HN 0.072 nan 8.210 nan 0.000 0.413 134 S N 0.195 115.763 115.700 -0.220 0.000 2.399 134 S HA -0.221 4.241 4.470 -0.013 0.000 0.231 134 S C 1.910 176.457 174.600 -0.088 0.000 1.022 134 S CA 1.413 59.533 58.200 -0.132 0.000 0.983 134 S CB -0.198 62.936 63.200 -0.109 0.000 0.803 134 S HN 0.314 nan 8.310 nan 0.000 0.480 135 K N 1.923 122.274 120.400 -0.082 0.000 2.026 135 K HA -0.095 4.217 4.320 -0.013 0.000 0.208 135 K C 2.045 178.637 176.600 -0.013 0.000 1.048 135 K CA 1.677 57.938 56.287 -0.043 0.000 0.929 135 K CB -0.284 32.198 32.500 -0.031 0.000 0.713 135 K HN 0.402 nan 8.250 nan 0.000 0.439 136 E N 0.277 120.470 120.200 -0.012 0.000 2.077 136 E HA -0.185 4.157 4.350 -0.013 0.000 0.193 136 E C 1.929 178.580 176.600 0.085 0.000 0.989 136 E CA 1.375 57.812 56.400 0.061 0.000 0.800 136 E CB -0.140 29.621 29.700 0.101 0.000 0.746 136 E HN 0.353 nan 8.360 nan 0.000 0.452 137 L N 0.387 121.575 121.223 -0.058 0.000 2.079 137 L HA -0.218 4.114 4.340 -0.013 0.000 0.210 137 L C 2.447 179.270 176.870 -0.079 0.000 1.081 137 L CA 0.955 55.691 54.840 -0.173 0.000 0.752 137 L CB -0.318 41.555 42.059 -0.310 0.000 0.896 137 L HN 0.296 nan 8.230 nan 0.000 0.433 138 L N -1.309 119.889 121.223 -0.041 0.000 2.249 138 L HA -0.055 4.277 4.340 -0.013 0.000 0.207 138 L C 2.286 179.191 176.870 0.057 0.000 1.090 138 L CA 0.692 55.462 54.840 -0.115 0.000 0.802 138 L CB -0.204 41.758 42.059 -0.161 0.000 0.947 138 L HN 0.177 nan 8.230 nan 0.000 0.453 139 E N -0.436 119.818 120.200 0.090 0.000 2.318 139 E HA -0.032 4.310 4.350 -0.013 0.000 0.193 139 E C 0.898 177.597 176.600 0.165 0.000 0.998 139 E CA 0.730 57.202 56.400 0.120 0.000 0.859 139 E CB 0.289 30.037 29.700 0.080 0.000 0.812 139 E HN 0.497 nan 8.360 nan 0.000 0.492 140 T N -1.207 113.474 114.554 0.212 0.000 2.880 140 T HA 0.097 4.439 4.350 -0.013 0.000 0.279 140 T C 1.010 175.870 174.700 0.266 0.000 0.990 140 T CA -0.690 61.545 62.100 0.226 0.000 0.938 140 T CB 1.158 70.188 68.868 0.270 0.000 1.206 140 T HN 0.068 nan 8.240 nan 0.000 0.573 141 E N -0.376 119.942 120.200 0.196 0.000 2.516 141 E HA -0.019 4.323 4.350 -0.013 0.000 0.199 141 E C 0.849 177.645 176.600 0.328 0.000 1.069 141 E CA 0.245 56.754 56.400 0.181 0.000 0.876 141 E CB -0.624 29.107 29.700 0.051 0.000 0.843 141 E HN 0.581 nan 8.360 nan 0.000 0.530 142 F N 0.853 121.026 119.950 0.371 0.000 2.333 142 F HA 0.040 4.560 4.527 -0.013 0.000 0.300 142 F C 0.717 176.591 175.800 0.124 0.000 1.083 142 F CA 0.889 59.022 58.000 0.222 0.000 1.395 142 F CB 0.055 39.093 39.000 0.063 0.000 1.056 142 F HN 0.077 nan 8.300 nan 0.000 0.529 143 F N -0.134 119.920 119.950 0.174 0.000 2.540 143 F HA 0.397 4.916 4.527 -0.013 0.000 0.317 143 F C -0.980 174.893 175.800 0.121 0.000 1.104 143 F CA -1.439 56.618 58.000 0.095 0.000 0.913 143 F CB 1.243 40.286 39.000 0.072 0.000 1.170 143 F HN -0.271 nan 8.300 nan 0.000 0.450 144 D N 6.841 126.921 120.400 -0.535 0.000 2.649 144 D HA 0.448 5.080 4.640 -0.013 0.000 0.249 144 D C -2.231 173.597 176.300 -0.787 0.000 1.112 144 D CA -2.260 51.482 54.000 -0.430 0.000 0.850 144 D CB 2.819 43.508 40.800 -0.184 0.000 1.399 144 D HN 0.218 nan 8.370 nan 0.000 0.503 145 P HA 0.066 nan 4.420 nan 0.000 0.245 145 P C 0.393 177.619 177.300 -0.124 0.000 1.212 145 P CA 0.290 63.197 63.100 -0.323 0.000 0.774 145 P CB 0.577 32.311 31.700 0.057 0.000 0.999 146 A N 0.367 123.121 122.820 -0.111 0.000 1.942 146 A HA 0.113 4.425 4.320 -0.013 0.000 0.209 146 A C 2.131 179.692 177.584 -0.039 0.000 1.214 146 A CA 0.408 52.421 52.037 -0.040 0.000 0.686 146 A CB -0.141 18.840 19.000 -0.032 0.000 0.871 146 A HN -0.072 nan 8.150 nan 0.000 0.460 147 R N 0.404 120.865 120.500 -0.066 0.000 2.334 147 R HA 0.311 4.643 4.340 -0.013 0.000 0.216 147 R C -0.369 175.922 176.300 -0.015 0.000 0.905 147 R CA 0.254 56.352 56.100 -0.003 0.000 1.064 147 R CB -0.033 30.288 30.300 0.035 0.000 1.046 147 R HN 0.414 nan 8.270 nan 0.000 0.508 148 S N -0.871 114.760 115.700 -0.115 0.000 2.599 148 S HA 0.814 5.276 4.470 -0.013 0.000 0.294 148 S C -0.170 174.511 174.600 0.135 0.000 1.094 148 S CA -0.737 57.460 58.200 -0.005 0.000 0.931 148 S CB 2.725 65.847 63.200 -0.131 0.000 1.093 148 S HN 0.275 nan 8.310 nan 0.000 0.488 149 G N 0.257 109.302 108.800 0.408 0.000 2.731 149 G HA2 0.536 4.488 3.960 -0.013 0.000 0.298 149 G HA3 0.536 4.488 3.960 -0.013 0.000 0.298 149 G C -1.398 173.731 174.900 0.381 0.000 1.424 149 G CA -0.574 44.768 45.100 0.403 0.000 1.029 149 G HN 0.623 nan 8.290 nan 0.000 0.518 150 V N 1.904 121.937 119.914 0.198 0.000 2.368 150 V HA 0.570 4.682 4.120 -0.013 0.000 0.266 150 V C 0.160 176.176 176.094 -0.130 0.000 1.045 150 V CA -0.482 61.662 62.300 -0.259 0.000 0.899 150 V CB 0.106 31.685 31.823 -0.407 0.000 1.006 150 V HN 0.708 nan 8.190 nan 0.000 0.470 151 R N 3.345 123.778 120.500 -0.111 0.000 2.531 151 R HA 0.418 4.750 4.340 -0.013 0.000 0.293 151 R C 0.785 177.105 176.300 0.033 0.000 1.124 151 R CA -0.447 55.649 56.100 -0.007 0.000 0.945 151 R CB 1.824 32.150 30.300 0.043 0.000 1.195 151 R HN 0.758 nan 8.270 nan 0.000 0.433 152 G N 2.348 111.202 108.800 0.091 0.000 3.042 152 G HA2 -0.020 3.932 3.960 -0.013 0.000 0.212 152 G HA3 -0.020 3.932 3.960 -0.013 0.000 0.212 152 G C 0.163 175.081 174.900 0.030 0.000 1.166 152 G CA 0.303 45.502 45.100 0.165 0.000 0.767 152 G HN 0.517 nan 8.290 nan 0.000 0.546 153 K N -2.287 118.134 120.400 0.034 0.000 2.607 153 K HA 0.455 4.767 4.320 -0.013 0.000 0.287 153 K C -0.532 176.094 176.600 0.043 0.000 0.996 153 K CA -0.468 55.831 56.287 0.020 0.000 0.876 153 K CB 0.460 32.968 32.500 0.013 0.000 1.496 153 K HN 0.006 nan 8.250 nan 0.000 0.415 154 S N -0.292 115.440 115.700 0.052 0.000 3.572 154 S HA -0.134 4.328 4.470 -0.013 0.000 0.394 154 S C 0.528 175.208 174.600 0.133 0.000 0.923 154 S CA 0.669 58.920 58.200 0.085 0.000 1.291 154 S CB -1.890 61.348 63.200 0.063 0.000 0.914 154 S HN 1.021 nan 8.310 nan 0.000 0.545 155 V N -1.823 118.183 119.914 0.152 0.000 3.650 155 V HA 0.262 4.374 4.120 -0.013 0.000 0.271 155 V C 0.876 177.128 176.094 0.263 0.000 1.281 155 V CA 0.676 63.078 62.300 0.170 0.000 1.120 155 V CB -0.431 31.460 31.823 0.114 0.000 0.856 155 V HN 0.709 nan 8.190 nan 0.000 0.443 156 H N 1.691 120.883 119.070 0.204 0.000 3.201 156 H HA 0.347 4.896 4.556 -0.013 0.000 0.301 156 H C 1.228 176.757 175.328 0.335 0.000 0.948 156 H CA 1.823 58.010 56.048 0.231 0.000 1.369 156 H CB 0.351 30.257 29.762 0.240 0.000 1.293 156 H HN 0.568 nan 8.280 nan 0.000 0.575 157 G N 3.423 112.207 108.800 -0.026 0.000 3.509 157 G HA2 -0.224 3.728 3.960 -0.013 0.000 0.220 157 G HA3 -0.224 3.728 3.960 -0.013 0.000 0.220 157 G C 1.309 176.208 174.900 -0.002 0.000 0.951 157 G CA 0.258 45.409 45.100 0.085 0.000 0.844 157 G HN 0.837 nan 8.290 nan 0.000 0.568 158 H N 1.884 120.932 119.070 -0.037 0.000 2.387 158 H HA -0.007 4.541 4.556 -0.013 0.000 0.299 158 H C 1.949 177.234 175.328 -0.071 0.000 1.099 158 H CA 2.115 58.142 56.048 -0.035 0.000 1.315 158 H CB -0.365 29.370 29.762 -0.045 0.000 1.380 158 H HN 0.576 nan 8.280 nan 0.000 0.513 159 S N 0.029 115.256 115.700 -0.788 0.000 2.554 159 S HA 0.283 4.745 4.470 -0.013 0.000 0.226 159 S C 0.392 174.835 174.600 -0.262 0.000 0.980 159 S CA -0.699 57.144 58.200 -0.595 0.000 0.939 159 S CB 0.096 62.812 63.200 -0.807 0.000 0.832 159 S HN 0.017 nan 8.310 nan 0.000 0.486 160 L N 2.501 123.607 121.223 -0.195 0.000 2.421 160 L HA 0.449 4.781 4.340 -0.013 0.000 0.263 160 L C 0.788 177.699 176.870 0.069 0.000 1.122 160 L CA -0.325 54.451 54.840 -0.106 0.000 0.804 160 L CB 0.383 42.321 42.059 -0.202 0.000 1.150 160 L HN 0.136 nan 8.230 nan 0.000 0.457 161 R N 1.357 121.850 120.500 -0.012 0.000 2.698 161 R HA 0.199 4.531 4.340 -0.013 0.000 0.266 161 R C -0.546 175.693 176.300 -0.101 0.000 1.026 161 R CA -0.226 55.799 56.100 -0.125 0.000 1.102 161 R CB 0.058 30.287 30.300 -0.117 0.000 0.978 161 R HN 0.422 nan 8.270 nan 0.000 0.436 162 L N 1.874 122.975 121.223 -0.204 0.000 2.466 162 L HA 0.093 4.426 4.340 -0.013 0.000 0.257 162 L C 0.708 177.544 176.870 -0.058 0.000 1.189 162 L CA -0.550 54.233 54.840 -0.094 0.000 0.813 162 L CB 0.380 42.358 42.059 -0.134 0.000 1.118 162 L HN 0.727 nan 8.230 nan 0.000 0.471 163 D N -0.518 119.869 120.400 -0.021 0.000 2.433 163 D HA -0.026 4.607 4.640 -0.013 0.000 0.255 163 D C 0.812 177.078 176.300 -0.057 0.000 1.226 163 D CA -0.422 53.569 54.000 -0.016 0.000 1.015 163 D CB 0.343 41.153 40.800 0.016 0.000 1.091 163 D HN 0.686 nan 8.370 nan 0.000 0.527 164 E N -0.677 119.497 120.200 -0.044 0.000 2.204 164 E HA -0.214 4.128 4.350 -0.013 0.000 0.195 164 E C 0.321 176.860 176.600 -0.102 0.000 0.990 164 E CA 0.955 57.322 56.400 -0.055 0.000 0.821 164 E CB -0.351 29.334 29.700 -0.027 0.000 0.750 164 E HN 0.392 nan 8.360 nan 0.000 0.477 165 D N 0.647 120.956 120.400 -0.151 0.000 2.363 165 D HA 0.031 4.663 4.640 -0.013 0.000 0.226 165 D C 1.152 177.221 176.300 -0.384 0.000 1.020 165 D CA 0.975 54.761 54.000 -0.356 0.000 0.892 165 D CB 0.435 40.926 40.800 -0.515 0.000 0.900 165 D HN 0.467 nan 8.370 nan 0.000 0.531 166 G N 0.933 109.607 108.800 -0.210 0.000 2.155 166 G HA2 -0.287 3.666 3.960 -0.013 0.000 0.257 166 G HA3 -0.287 3.666 3.960 -0.013 0.000 0.257 166 G C 0.395 175.222 174.900 -0.122 0.000 0.983 166 G CA 0.063 45.070 45.100 -0.155 0.000 0.676 166 G HN 0.146 nan 8.290 nan 0.000 0.528 167 M N 0.136 119.663 119.600 -0.122 0.000 2.249 167 M HA 0.462 4.935 4.480 -0.013 0.000 0.351 167 M C 0.912 177.220 176.300 0.013 0.000 1.180 167 M CA -0.666 54.605 55.300 -0.048 0.000 1.127 167 M CB 1.183 33.767 32.600 -0.026 0.000 1.546 167 M HN 0.373 nan 8.290 nan 0.000 0.461 168 M N 2.264 121.893 119.600 0.048 0.000 2.243 168 M HA 0.160 4.632 4.480 -0.013 0.000 0.341 168 M C -0.541 175.841 176.300 0.136 0.000 1.130 168 M CA -0.170 55.195 55.300 0.107 0.000 1.162 168 M CB 0.519 33.190 32.600 0.117 0.000 1.497 168 M HN 0.518 nan 8.290 nan 0.000 0.456 169 F N 4.066 124.032 119.950 0.026 0.000 2.629 169 F HA 0.059 4.578 4.527 -0.013 0.000 0.377 169 F C -0.362 175.476 175.800 0.064 0.000 1.101 169 F CA 0.690 58.715 58.000 0.041 0.000 1.301 169 F CB 0.298 39.321 39.000 0.039 0.000 1.062 169 F HN 0.570 nan 8.300 nan 0.000 0.583 170 D N 6.814 126.749 120.400 -0.775 0.000 2.736 170 D HA 0.092 4.724 4.640 -0.013 0.000 0.243 170 D C 0.604 176.386 176.300 -0.864 0.000 1.304 170 D CA -0.508 53.155 54.000 -0.561 0.000 0.934 170 D CB 1.402 42.083 40.800 -0.199 0.000 1.382 170 D HN 0.792 nan 8.370 nan 0.000 0.571 171 M N 3.151 122.353 119.600 -0.664 0.000 2.144 171 M HA -0.142 4.330 4.480 -0.013 0.000 0.260 171 M C 0.703 176.897 176.300 -0.177 0.000 1.067 171 M CA 1.635 56.757 55.300 -0.297 0.000 1.095 171 M CB 0.211 32.864 32.600 0.089 0.000 1.365 171 M HN 0.516 nan 8.290 nan 0.000 0.406 172 L N -0.975 120.168 121.223 -0.133 0.000 2.607 172 L HA 0.163 4.495 4.340 -0.013 0.000 0.228 172 L C 0.309 177.131 176.870 -0.079 0.000 1.123 172 L CA -0.225 54.570 54.840 -0.075 0.000 0.890 172 L CB -0.206 41.833 42.059 -0.033 0.000 1.103 172 L HN 0.238 nan 8.230 nan 0.000 0.468 173 R N 1.035 121.460 120.500 -0.126 0.000 3.158 173 R HA -0.222 4.110 4.340 -0.013 0.000 0.244 173 R C 0.999 177.276 176.300 -0.038 0.000 0.900 173 R CA 0.182 56.228 56.100 -0.091 0.000 0.618 173 R CB -1.300 28.953 30.300 -0.080 0.000 1.061 173 R HN 0.432 nan 8.270 nan 0.000 0.471 174 R N 0.524 121.010 120.500 -0.024 0.000 2.153 174 R HA -0.032 4.300 4.340 -0.013 0.000 0.218 174 R C 0.386 176.701 176.300 0.025 0.000 1.072 174 R CA 1.077 57.176 56.100 -0.002 0.000 0.990 174 R CB 0.209 30.511 30.300 0.003 0.000 0.889 174 R HN 0.406 nan 8.270 nan 0.000 0.452 175 Q N 0.622 120.447 119.800 0.042 0.000 2.327 175 Q HA 0.364 4.696 4.340 -0.013 0.000 0.270 175 Q C -1.173 174.869 176.000 0.070 0.000 1.022 175 Q CA -0.410 55.440 55.803 0.078 0.000 0.773 175 Q CB 2.389 31.206 28.738 0.132 0.000 1.251 175 Q HN 0.014 nan 8.270 nan 0.000 0.457 176 I N 2.795 123.407 120.570 0.070 0.000 2.389 176 I HA 0.202 4.364 4.170 -0.013 0.000 0.288 176 I C -0.648 175.531 176.117 0.103 0.000 0.999 176 I CA -0.872 60.472 61.300 0.073 0.000 1.129 176 I CB 0.856 38.877 38.000 0.035 0.000 1.288 176 I HN 0.653 nan 8.210 nan 0.000 0.444 177 Y N 7.152 127.459 120.300 0.012 0.000 2.377 177 Y HA 0.178 4.721 4.550 -0.013 0.000 0.330 177 Y C 0.501 176.407 175.900 0.010 0.000 1.108 177 Y CA 0.071 58.179 58.100 0.014 0.000 1.308 177 Y CB 0.536 39.002 38.460 0.011 0.000 1.216 177 Y HN 0.554 nan 8.280 nan 0.000 0.518 178 N N 5.972 124.342 118.700 -0.551 0.000 2.439 178 N HA 0.105 4.837 4.740 -0.013 0.000 0.249 178 N C 0.293 175.487 175.510 -0.527 0.000 1.003 178 N CA -0.076 52.754 53.050 -0.367 0.000 0.942 178 N CB 0.927 39.275 38.487 -0.232 0.000 1.115 178 N HN 0.830 nan 8.380 nan 0.000 0.505 179 K N 1.802 122.082 120.400 -0.199 0.000 2.152 179 K HA -0.126 4.187 4.320 -0.013 0.000 0.206 179 K C 0.308 176.879 176.600 -0.048 0.000 1.048 179 K CA 1.322 57.603 56.287 -0.009 0.000 0.933 179 K CB 0.306 32.863 32.500 0.095 0.000 0.721 179 K HN 0.533 nan 8.250 nan 0.000 0.447 180 D N -0.589 119.764 120.400 -0.077 0.000 2.234 180 D HA -0.084 4.548 4.640 -0.013 0.000 0.205 180 D C 1.843 178.098 176.300 -0.074 0.000 0.962 180 D CA 1.477 55.445 54.000 -0.054 0.000 0.855 180 D CB 0.125 40.900 40.800 -0.042 0.000 0.951 180 D HN 0.366 nan 8.370 nan 0.000 0.500 181 T N -4.219 110.253 114.554 -0.137 0.000 2.971 181 T HA 0.333 4.675 4.350 -0.013 0.000 0.252 181 T C 1.706 176.319 174.700 -0.144 0.000 1.022 181 T CA 0.697 62.724 62.100 -0.121 0.000 0.980 181 T CB 0.720 69.519 68.868 -0.114 0.000 1.044 181 T HN 0.124 nan 8.240 nan 0.000 0.501 182 G N 2.211 110.845 108.800 -0.276 0.000 2.166 182 G HA2 -0.287 3.666 3.960 -0.013 0.000 0.260 182 G HA3 -0.287 3.666 3.960 -0.013 0.000 0.260 182 G C 0.100 174.891 174.900 -0.182 0.000 0.986 182 G CA 0.363 45.327 45.100 -0.225 0.000 0.683 182 G HN 0.745 nan 8.290 nan 0.000 0.527 183 R N -0.926 119.426 120.500 -0.247 0.000 2.720 183 R HA 0.667 4.999 4.340 -0.013 0.000 0.272 183 R C -0.342 175.881 176.300 -0.128 0.000 0.991 183 R CA -0.895 55.142 56.100 -0.107 0.000 1.010 183 R CB 2.078 32.344 30.300 -0.056 0.000 1.141 183 R HN 0.058 nan 8.270 nan 0.000 0.494 184 V N 1.683 121.609 119.914 0.020 0.000 2.472 184 V HA 0.258 4.371 4.120 -0.013 0.000 0.290 184 V C -0.046 176.083 176.094 0.058 0.000 1.037 184 V CA -0.538 61.804 62.300 0.071 0.000 0.908 184 V CB 1.582 33.496 31.823 0.152 0.000 0.985 184 V HN 0.697 nan 8.190 nan 0.000 0.454 185 E N 3.100 123.327 120.200 0.046 0.000 2.222 185 E HA 0.441 4.783 4.350 -0.013 0.000 0.267 185 E C -0.884 175.748 176.600 0.053 0.000 0.884 185 E CA -0.926 55.498 56.400 0.040 0.000 0.764 185 E CB 2.514 32.220 29.700 0.010 0.000 1.169 185 E HN 0.624 nan 8.360 nan 0.000 0.413 186 M N 3.836 123.468 119.600 0.053 0.000 2.156 186 M HA 0.037 4.509 4.480 -0.013 0.000 0.345 186 M C 0.278 176.585 176.300 0.011 0.000 1.398 186 M CA -0.013 55.311 55.300 0.041 0.000 1.148 186 M CB 0.552 33.173 32.600 0.034 0.000 1.663 186 M HN 0.456 nan 8.290 nan 0.000 0.464 187 V N 1.201 121.119 119.914 0.006 0.000 3.661 187 V HA 0.429 4.542 4.120 -0.013 0.000 0.271 187 V C 0.291 176.376 176.094 -0.015 0.000 1.315 187 V CA 0.328 62.625 62.300 -0.005 0.000 1.072 187 V CB -0.581 31.240 31.823 -0.003 0.000 0.830 187 V HN 0.755 nan 8.190 nan 0.000 0.443 188 K N 1.641 122.030 120.400 -0.018 0.000 2.480 188 K HA 0.482 4.795 4.320 -0.013 0.000 0.258 188 K C -0.679 175.894 176.600 -0.045 0.000 0.990 188 K CA -0.624 55.645 56.287 -0.029 0.000 0.857 188 K CB 1.760 34.246 32.500 -0.023 0.000 1.384 188 K HN 0.379 nan 8.250 nan 0.000 0.446 189 N N -0.020 118.644 118.700 -0.061 0.000 2.366 189 N HA -0.069 4.664 4.740 -0.013 0.000 0.277 189 N C 0.689 176.146 175.510 -0.088 0.000 1.275 189 N CA -0.138 52.856 53.050 -0.095 0.000 0.964 189 N CB 0.136 38.549 38.487 -0.124 0.000 1.167 189 N HN 0.665 nan 8.380 nan 0.000 0.568 190 Q N -1.666 118.056 119.800 -0.130 0.000 2.291 190 Q HA -0.054 4.278 4.340 -0.013 0.000 0.205 190 Q C 0.983 176.974 176.000 -0.015 0.000 0.970 190 Q CA 0.986 56.731 55.803 -0.096 0.000 0.876 190 Q CB -0.277 28.363 28.738 -0.164 0.000 0.935 190 Q HN 0.592 nan 8.270 nan 0.000 0.455 191 I N 0.476 121.044 120.570 -0.003 0.000 3.684 191 I HA 0.222 4.384 4.170 -0.013 0.000 0.304 191 I C 0.982 177.106 176.117 0.011 0.000 1.278 191 I CA 1.122 62.446 61.300 0.040 0.000 1.272 191 I CB 0.232 38.279 38.000 0.077 0.000 1.029 191 I HN 0.475 nan 8.210 nan 0.000 0.458 192 G N 0.253 109.047 108.800 -0.010 0.000 2.144 192 G HA2 -0.198 3.755 3.960 -0.013 0.000 0.218 192 G HA3 -0.198 3.755 3.960 -0.013 0.000 0.218 192 G C -0.140 174.750 174.900 -0.016 0.000 0.988 192 G CA 0.005 45.097 45.100 -0.012 0.000 0.659 192 G HN 0.348 nan 8.290 nan 0.000 0.522 193 D N 1.262 121.649 120.400 -0.022 0.000 2.255 193 D HA 0.393 5.025 4.640 -0.013 0.000 0.249 193 D C 0.716 176.999 176.300 -0.028 0.000 1.078 193 D CA -0.173 53.814 54.000 -0.022 0.000 0.896 193 D CB 0.852 41.639 40.800 -0.023 0.000 1.194 193 D HN 0.451 nan 8.370 nan 0.000 0.429 194 E N 1.071 121.258 120.200 -0.023 0.000 2.465 194 E HA 0.073 4.415 4.350 -0.013 0.000 0.260 194 E C -0.088 176.496 176.600 -0.028 0.000 0.980 194 E CA 0.083 56.470 56.400 -0.023 0.000 0.927 194 E CB 0.755 30.444 29.700 -0.018 0.000 0.934 194 E HN 0.243 nan 8.360 nan 0.000 0.459 195 L N 3.476 124.682 121.223 -0.029 0.000 2.350 195 L HA 0.027 4.360 4.340 -0.013 0.000 0.275 195 L C 1.570 178.424 176.870 -0.027 0.000 1.099 195 L CA -0.685 54.135 54.840 -0.034 0.000 0.808 195 L CB 0.739 42.777 42.059 -0.036 0.000 1.149 195 L HN 0.652 nan 8.230 nan 0.000 0.442 196 D N 1.374 121.757 120.400 -0.029 0.000 2.149 196 D HA -0.205 4.427 4.640 -0.013 0.000 0.194 196 D C -0.015 176.271 176.300 -0.022 0.000 1.001 196 D CA 1.522 55.507 54.000 -0.025 0.000 0.849 196 D CB 0.034 40.818 40.800 -0.026 0.000 0.939 196 D HN 0.609 nan 8.370 nan 0.000 0.449 197 E N 0.007 120.193 120.200 -0.023 0.000 2.290 197 E HA 0.438 4.780 4.350 -0.013 0.000 0.274 197 E C -2.687 173.901 176.600 -0.020 0.000 0.889 197 E CA -2.165 54.223 56.400 -0.020 0.000 0.760 197 E CB 2.540 32.229 29.700 -0.020 0.000 1.206 197 E HN 0.014 nan 8.360 nan 0.000 0.419 198 P HA 0.041 nan 4.420 nan 0.000 0.270 198 P C -0.809 176.486 177.300 -0.009 0.000 1.223 198 P CA -0.400 62.694 63.100 -0.011 0.000 0.785 198 P CB 0.552 32.248 31.700 -0.007 0.000 0.923 199 V N 1.403 121.315 119.914 -0.004 0.000 2.370 199 V HA 0.171 4.284 4.120 -0.013 0.000 0.283 199 V C 0.203 176.309 176.094 0.020 0.000 1.023 199 V CA -0.547 61.754 62.300 0.001 0.000 0.857 199 V CB 0.995 32.812 31.823 -0.009 0.000 0.985 199 V HN 0.550 nan 8.190 nan 0.000 0.443 200 D N 3.799 124.211 120.400 0.020 0.000 2.425 200 D HA 0.175 4.807 4.640 -0.013 0.000 0.247 200 D C 0.572 176.910 176.300 0.063 0.000 1.147 200 D CA 0.337 54.357 54.000 0.034 0.000 0.879 200 D CB 0.825 41.638 40.800 0.022 0.000 1.179 200 D HN 0.489 nan 8.370 nan 0.000 0.456 201 L N 3.109 124.389 121.223 0.096 0.000 2.858 201 L HA 0.410 4.742 4.340 -0.013 0.000 0.251 201 L C 1.177 178.138 176.870 0.151 0.000 1.149 201 L CA 0.077 55.014 54.840 0.162 0.000 0.955 201 L CB -0.317 41.898 42.059 0.260 0.000 1.289 201 L HN 0.791 nan 8.230 nan 0.000 0.542 202 G N 0.987 109.846 108.800 0.097 0.000 2.660 202 G HA2 -0.185 3.767 3.960 -0.013 0.000 0.247 202 G HA3 -0.185 3.767 3.960 -0.013 0.000 0.247 202 G C -0.628 174.321 174.900 0.080 0.000 1.328 202 G CA -0.762 44.387 45.100 0.082 0.000 0.884 202 G HN 0.192 nan 8.290 nan 0.000 0.531 203 E N 1.247 121.491 120.200 0.073 0.000 2.301 203 E HA 0.446 4.788 4.350 -0.013 0.000 0.275 203 E C -2.087 174.568 176.600 0.090 0.000 1.030 203 E CA -1.370 55.081 56.400 0.086 0.000 0.852 203 E CB 0.881 30.623 29.700 0.070 0.000 1.060 203 E HN 0.337 nan 8.360 nan 0.000 0.401 204 P HA -0.040 nan 4.420 nan 0.000 0.268 204 P C -0.555 176.771 177.300 0.043 0.000 1.208 204 P CA 0.070 63.208 63.100 0.064 0.000 0.777 204 P CB 0.442 32.180 31.700 0.062 0.000 0.875 205 L N 2.238 123.474 121.223 0.021 0.000 2.485 205 L HA 0.078 4.410 4.340 -0.013 0.000 0.275 205 L C 1.130 178.007 176.870 0.012 0.000 1.207 205 L CA -0.241 54.610 54.840 0.019 0.000 0.855 205 L CB -0.207 41.861 42.059 0.016 0.000 1.114 205 L HN 0.498 nan 8.230 nan 0.000 0.485 206 D N 1.608 122.013 120.400 0.008 0.000 2.371 206 D HA -0.002 4.630 4.640 -0.013 0.000 0.242 206 D C 0.742 177.029 176.300 -0.020 0.000 1.218 206 D CA -0.452 53.546 54.000 -0.003 0.000 0.945 206 D CB 0.658 41.456 40.800 -0.002 0.000 1.137 206 D HN 0.372 nan 8.370 nan 0.000 0.464 207 E N 0.357 120.536 120.200 -0.035 0.000 2.058 207 E HA -0.242 4.100 4.350 -0.013 0.000 0.194 207 E C 1.775 178.319 176.600 -0.093 0.000 0.997 207 E CA 1.712 58.072 56.400 -0.068 0.000 0.801 207 E CB -0.407 29.248 29.700 -0.075 0.000 0.746 207 E HN 0.875 nan 8.360 nan 0.000 0.450 208 E N 0.615 120.773 120.200 -0.069 0.000 2.110 208 E HA -0.132 4.210 4.350 -0.013 0.000 0.193 208 E C 1.819 178.384 176.600 -0.059 0.000 0.988 208 E CA 1.675 58.032 56.400 -0.071 0.000 0.804 208 E CB -0.378 29.293 29.700 -0.049 0.000 0.745 208 E HN 0.020 nan 8.360 nan 0.000 0.458 209 T N 1.482 116.014 114.554 -0.037 0.000 2.812 209 T HA -0.019 4.324 4.350 -0.013 0.000 0.264 209 T C 1.896 176.585 174.700 -0.019 0.000 1.042 209 T CA 1.075 63.162 62.100 -0.023 0.000 1.140 209 T CB -0.223 68.640 68.868 -0.008 0.000 0.870 209 T HN 0.102 nan 8.240 nan 0.000 0.445 210 L N 0.524 121.734 121.223 -0.020 0.000 2.013 210 L HA -0.140 4.193 4.340 -0.013 0.000 0.212 210 L C 2.735 179.590 176.870 -0.026 0.000 1.073 210 L CA 1.052 55.894 54.840 0.004 0.000 0.753 210 L CB -0.628 41.444 42.059 0.022 0.000 0.890 210 L HN 0.243 nan 8.230 nan 0.000 0.432 211 M N -0.685 118.838 119.600 -0.129 0.000 2.213 211 M HA -0.195 4.277 4.480 -0.013 0.000 0.263 211 M C 2.093 178.355 176.300 -0.064 0.000 1.062 211 M CA 1.584 56.782 55.300 -0.169 0.000 1.105 211 M CB -1.070 31.386 32.600 -0.241 0.000 1.385 211 M HN 0.301 nan 8.290 nan 0.000 0.417 212 E N 0.022 120.193 120.200 -0.048 0.000 2.106 212 E HA -0.140 4.202 4.350 -0.013 0.000 0.192 212 E C 1.643 178.228 176.600 -0.026 0.000 0.984 212 E CA 0.899 57.280 56.400 -0.032 0.000 0.806 212 E CB 0.081 29.765 29.700 -0.028 0.000 0.750 212 E HN 0.504 nan 8.360 nan 0.000 0.458 213 K N 0.091 120.485 120.400 -0.009 0.000 2.353 213 K HA 0.084 4.396 4.320 -0.013 0.000 0.195 213 K C 0.618 177.240 176.600 0.036 0.000 1.031 213 K CA -0.026 56.255 56.287 -0.009 0.000 1.079 213 K CB 0.830 33.335 32.500 0.009 0.000 0.857 213 K HN -0.094 nan 8.250 nan 0.000 0.535 214 T N 0.839 115.429 114.554 0.059 0.000 2.918 214 T HA 0.032 4.374 4.350 -0.013 0.000 0.302 214 T C 1.083 175.796 174.700 0.023 0.000 1.045 214 T CA 0.069 62.227 62.100 0.096 0.000 1.114 214 T CB 0.942 69.941 68.868 0.219 0.000 0.965 214 T HN 0.288 nan 8.240 nan 0.000 0.540 215 T N 2.534 117.084 114.554 -0.007 0.000 3.085 215 T HA 0.342 4.685 4.350 -0.013 0.000 0.264 215 T C 0.596 175.183 174.700 -0.189 0.000 1.019 215 T CA -0.384 61.650 62.100 -0.110 0.000 0.910 215 T CB -0.272 68.550 68.868 -0.076 0.000 1.059 215 T HN 0.551 nan 8.240 nan 0.000 0.542 216 I N 1.861 122.353 120.570 -0.130 0.000 2.396 216 I HA 0.438 4.601 4.170 -0.013 0.000 0.292 216 I C -0.935 175.118 176.117 -0.106 0.000 0.999 216 I CA -1.475 59.742 61.300 -0.138 0.000 1.310 216 I CB 1.009 38.916 38.000 -0.155 0.000 1.404 216 I HN 0.127 nan 8.210 nan 0.000 0.496 217 Y N 7.113 127.399 120.300 -0.024 0.000 2.335 217 Y HA 0.499 5.044 4.550 -0.009 0.000 0.331 217 Y C 0.172 176.073 175.900 0.001 0.000 1.094 217 Y CA -0.122 58.000 58.100 0.037 0.000 1.253 217 Y CB 0.749 39.262 38.460 0.087 0.000 1.203 217 Y HN 0.445 nan 8.280 nan 0.000 0.508 218 R N 0.814 121.443 120.500 0.216 0.000 2.707 218 R HA 0.286 4.618 4.340 -0.013 0.000 0.272 218 R C 0.200 176.598 176.300 0.164 0.000 1.011 218 R CA -0.814 55.352 56.100 0.111 0.000 0.893 218 R CB 1.896 32.180 30.300 -0.027 0.000 1.233 218 R HN 0.550 nan 8.270 nan 0.000 0.464 219 V N 1.400 121.384 119.914 0.117 0.000 2.469 219 V HA -0.225 3.888 4.120 -0.013 0.000 0.251 219 V C 1.070 177.248 176.094 0.140 0.000 1.064 219 V CA 2.733 65.101 62.300 0.113 0.000 1.066 219 V CB -0.274 31.596 31.823 0.078 0.000 0.667 219 V HN 0.887 nan 8.190 nan 0.000 0.461 220 D N -1.441 119.075 120.400 0.192 0.000 2.328 220 D HA 0.195 4.827 4.640 -0.013 0.000 0.226 220 D C 1.019 177.490 176.300 0.285 0.000 1.066 220 D CA 0.933 55.071 54.000 0.230 0.000 0.861 220 D CB 0.258 41.213 40.800 0.257 0.000 0.912 220 D HN 0.475 nan 8.370 nan 0.000 0.521 221 G N -0.221 108.780 108.800 0.336 0.000 3.069 221 G HA2 0.295 4.247 3.960 -0.013 0.000 0.205 221 G HA3 0.295 4.247 3.960 -0.013 0.000 0.205 221 G C -0.725 174.297 174.900 0.204 0.000 1.771 221 G CA -0.592 44.681 45.100 0.289 0.000 0.739 221 G HN 0.106 nan 8.290 nan 0.000 0.784 222 E N 0.600 120.940 120.200 0.234 0.000 2.145 222 E HA 0.572 4.914 4.350 -0.013 0.000 0.270 222 E C -0.453 176.348 176.600 0.336 0.000 0.906 222 E CA -0.617 55.925 56.400 0.237 0.000 0.761 222 E CB 2.011 31.851 29.700 0.233 0.000 1.116 222 E HN 0.516 nan 8.360 nan 0.000 0.408 223 A N 2.559 125.522 122.820 0.239 0.000 2.354 223 A HA 0.048 4.360 4.320 -0.013 0.000 0.269 223 A C 0.235 177.896 177.584 0.127 0.000 1.109 223 A CA -0.250 51.905 52.037 0.197 0.000 0.800 223 A CB 0.182 19.243 19.000 0.102 0.000 1.045 223 A HN 0.853 nan 8.150 nan 0.000 0.489 224 Y N 2.776 122.935 120.300 -0.235 0.000 2.274 224 Y HA -0.239 4.308 4.550 -0.005 0.000 0.290 224 Y C 2.395 178.092 175.900 -0.338 0.000 1.145 224 Y CA 2.400 60.059 58.100 -0.735 0.000 1.203 224 Y CB -0.149 37.897 38.460 -0.691 0.000 0.984 224 Y HN 0.823 nan 8.280 nan 0.000 0.533 225 R N -0.678 119.687 120.500 -0.226 0.000 2.193 225 R HA -0.108 4.224 4.340 -0.013 0.000 0.229 225 R C 0.962 177.145 176.300 -0.195 0.000 1.110 225 R CA 1.684 57.631 56.100 -0.255 0.000 0.988 225 R CB -0.500 29.727 30.300 -0.121 0.000 0.871 225 R HN 0.235 nan 8.270 nan 0.000 0.458 226 D N 0.716 121.046 120.400 -0.117 0.000 2.348 226 D HA -0.045 4.587 4.640 -0.013 0.000 0.211 226 D C -0.149 176.118 176.300 -0.055 0.000 0.998 226 D CA 0.622 54.588 54.000 -0.057 0.000 0.873 226 D CB -0.057 40.749 40.800 0.009 0.000 0.925 226 D HN 0.155 nan 8.370 nan 0.000 0.524 227 D N 1.147 121.486 120.400 -0.101 0.000 2.619 227 D HA -0.006 4.627 4.640 -0.013 0.000 0.224 227 D C 1.738 177.952 176.300 -0.143 0.000 1.133 227 D CA -0.187 53.788 54.000 -0.041 0.000 1.017 227 D CB 0.374 41.237 40.800 0.105 0.000 1.077 227 D HN -0.097 nan 8.370 nan 0.000 0.503 228 V N 0.228 120.074 119.914 -0.114 0.000 2.626 228 V HA -0.154 3.958 4.120 -0.013 0.000 0.252 228 V C 1.691 177.715 176.094 -0.117 0.000 1.067 228 V CA 1.145 63.362 62.300 -0.140 0.000 1.081 228 V CB -0.514 31.253 31.823 -0.093 0.000 0.686 228 V HN 0.252 nan 8.190 nan 0.000 0.468 229 E N 1.386 121.543 120.200 -0.072 0.000 2.152 229 E HA -0.024 4.318 4.350 -0.013 0.000 0.192 229 E C 2.361 178.915 176.600 -0.077 0.000 0.983 229 E CA 1.198 57.562 56.400 -0.060 0.000 0.818 229 E CB -0.271 29.410 29.700 -0.030 0.000 0.758 229 E HN 0.727 nan 8.360 nan 0.000 0.467 230 A N 1.086 123.865 122.820 -0.069 0.000 1.897 230 A HA -0.084 4.228 4.320 -0.013 0.000 0.215 230 A C 2.505 180.043 177.584 -0.077 0.000 1.181 230 A CA 0.753 52.759 52.037 -0.052 0.000 0.620 230 A CB -0.521 18.578 19.000 0.164 0.000 0.821 230 A HN 0.087 nan 8.150 nan 0.000 0.443 231 V N 0.331 120.091 119.914 -0.257 0.000 2.332 231 V HA -0.308 3.805 4.120 -0.013 0.000 0.248 231 V C 2.523 178.532 176.094 -0.142 0.000 1.055 231 V CA 2.394 64.499 62.300 -0.325 0.000 1.038 231 V CB -0.808 30.721 31.823 -0.490 0.000 0.651 231 V HN 0.794 nan 8.190 nan 0.000 0.450 232 E N 0.017 120.145 120.200 -0.120 0.000 2.070 232 E HA -0.249 4.093 4.350 -0.013 0.000 0.197 232 E C 2.229 178.799 176.600 -0.049 0.000 1.004 232 E CA 1.818 58.174 56.400 -0.074 0.000 0.805 232 E CB -0.069 29.592 29.700 -0.065 0.000 0.744 232 E HN 0.444 nan 8.360 nan 0.000 0.451 233 I N 0.643 121.179 120.570 -0.058 0.000 2.226 233 I HA -0.238 3.924 4.170 -0.013 0.000 0.245 233 I C 2.539 178.646 176.117 -0.017 0.000 1.100 233 I CA 1.134 62.405 61.300 -0.049 0.000 1.374 233 I CB -0.988 36.958 38.000 -0.091 0.000 1.057 233 I HN 0.358 nan 8.210 nan 0.000 0.413 234 M N 0.908 120.509 119.600 0.003 0.000 2.108 234 M HA -0.240 4.232 4.480 -0.013 0.000 0.261 234 M C 2.255 178.587 176.300 0.054 0.000 1.066 234 M CA 1.866 57.196 55.300 0.050 0.000 1.107 234 M CB -0.471 32.201 32.600 0.120 0.000 1.356 234 M HN 0.205 nan 8.290 nan 0.000 0.406 235 Q N -1.075 118.741 119.800 0.026 0.000 2.167 235 Q HA -0.192 4.140 4.340 -0.013 0.000 0.202 235 Q C 2.241 178.284 176.000 0.073 0.000 0.970 235 Q CA 1.515 57.345 55.803 0.046 0.000 0.855 235 Q CB -0.365 28.372 28.738 -0.001 0.000 0.911 235 Q HN 0.580 nan 8.270 nan 0.000 0.438 236 R N 1.073 121.592 120.500 0.033 0.000 2.070 236 R HA -0.154 4.178 4.340 -0.013 0.000 0.233 236 R C 2.113 178.431 176.300 0.031 0.000 1.137 236 R CA 1.361 57.475 56.100 0.023 0.000 0.945 236 R CB -0.242 30.058 30.300 0.000 0.000 0.845 236 R HN 0.212 nan 8.270 nan 0.000 0.430 237 I N -0.029 120.563 120.570 0.035 0.000 2.208 237 I HA -0.295 3.868 4.170 -0.013 0.000 0.245 237 I C 2.462 178.602 176.117 0.038 0.000 1.097 237 I CA 1.701 63.019 61.300 0.030 0.000 1.363 237 I CB -0.452 37.568 38.000 0.033 0.000 1.051 237 I HN 0.384 nan 8.210 nan 0.000 0.413 238 H N 0.616 119.686 119.070 -0.000 0.000 2.319 238 H HA -0.149 4.398 4.556 -0.014 0.000 0.299 238 H C 2.121 177.451 175.328 0.003 0.000 1.092 238 H CA 2.129 58.178 56.048 0.002 0.000 1.302 238 H CB -0.173 29.590 29.762 0.001 0.000 1.373 238 H HN 0.053 nan 8.280 nan 0.000 0.497 239 V N 0.558 120.456 119.914 -0.026 0.000 2.307 239 V HA -0.222 3.891 4.120 -0.013 0.000 0.245 239 V C 2.702 178.753 176.094 -0.072 0.000 1.045 239 V CA 1.794 64.058 62.300 -0.059 0.000 1.024 239 V CB -0.588 31.249 31.823 0.024 0.000 0.651 239 V HN 0.406 nan 8.190 nan 0.000 0.449 240 L N -0.683 120.516 121.223 -0.040 0.000 2.093 240 L HA -0.149 4.183 4.340 -0.013 0.000 0.208 240 L C 2.781 179.626 176.870 -0.041 0.000 1.085 240 L CA 1.507 56.330 54.840 -0.029 0.000 0.755 240 L CB -0.593 41.457 42.059 -0.015 0.000 0.904 240 L HN 0.236 nan 8.230 nan 0.000 0.435 241 R N -0.456 120.005 120.500 -0.065 0.000 2.073 241 R HA -0.132 4.201 4.340 -0.013 0.000 0.234 241 R C 2.543 178.793 176.300 -0.084 0.000 1.134 241 R CA 1.672 57.731 56.100 -0.068 0.000 0.952 241 R CB -0.383 29.870 30.300 -0.077 0.000 0.850 241 R HN 0.262 nan 8.270 nan 0.000 0.433 242 S N 0.996 116.601 115.700 -0.158 0.000 2.348 242 S HA -0.197 4.265 4.470 -0.013 0.000 0.221 242 S C 1.923 176.514 174.600 -0.014 0.000 1.033 242 S CA 1.307 59.426 58.200 -0.135 0.000 1.010 242 S CB -0.177 62.885 63.200 -0.230 0.000 0.891 242 S HN 0.383 nan 8.310 nan 0.000 0.442 243 Q N 0.372 120.173 119.800 0.001 0.000 2.050 243 Q HA -0.056 4.276 4.340 -0.013 0.000 0.202 243 Q C 2.571 178.622 176.000 0.085 0.000 0.980 243 Q CA 1.310 57.162 55.803 0.081 0.000 0.840 243 Q CB -0.612 28.156 28.738 0.050 0.000 0.898 243 Q HN 0.625 nan 8.270 nan 0.000 0.424 244 G N 0.645 109.461 108.800 0.027 0.000 2.440 244 G HA2 -0.248 3.704 3.960 -0.013 0.000 0.218 244 G HA3 -0.248 3.704 3.960 -0.013 0.000 0.218 244 G C 1.358 176.266 174.900 0.014 0.000 1.154 244 G CA 0.856 45.960 45.100 0.007 0.000 0.767 244 G HN 0.484 nan 8.290 nan 0.000 0.552 245 G N -0.180 108.640 108.800 0.033 0.000 2.471 245 G HA2 -0.053 3.899 3.960 -0.013 0.000 0.219 245 G HA3 -0.053 3.899 3.960 -0.013 0.000 0.219 245 G C 1.472 176.429 174.900 0.095 0.000 1.125 245 G CA 0.885 46.011 45.100 0.044 0.000 0.775 245 G HN 0.380 nan 8.290 nan 0.000 0.548 246 F N 2.832 122.766 119.950 -0.028 0.000 2.123 246 F HA 0.088 4.608 4.527 -0.013 0.000 0.289 246 F C 1.531 177.320 175.800 -0.017 0.000 1.099 246 F CA 1.400 59.387 58.000 -0.021 0.000 1.234 246 F CB 0.116 39.102 39.000 -0.023 0.000 1.034 246 F HN 0.273 nan 8.300 nan 0.000 0.479 247 N N -0.582 117.882 118.700 -0.393 0.000 2.217 247 N HA 0.081 4.813 4.740 -0.013 0.000 0.239 247 N C 0.101 175.470 175.510 -0.235 0.000 1.330 247 N CA 0.252 52.981 53.050 -0.535 0.000 0.838 247 N CB -0.560 37.373 38.487 -0.924 0.000 1.287 247 N HN 0.413 nan 8.380 nan 0.000 0.498 248 L N -0.044 121.105 121.223 -0.123 0.000 3.865 248 L HA -0.266 4.066 4.340 -0.013 0.000 0.408 248 L C -0.583 176.253 176.870 -0.056 0.000 1.209 248 L CA 0.978 55.775 54.840 -0.072 0.000 0.940 248 L CB -0.938 41.077 42.059 -0.074 0.000 1.971 248 L HN 0.376 nan 8.230 nan 0.000 0.899 249 E N 0.000 120.176 120.200 -0.040 0.000 2.725 249 E HA 0.000 4.342 4.350 -0.013 0.000 0.291 249 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 249 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 249 E HN 0.000 nan 8.360 nan 0.000 0.440