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 2gcu_1_C DATA FIRST_RESID 12 DATA SEQUENCE MKLLFRQLFE NESSTFTYLL ADVSHPDKPA LLIDPVDKTV DRDLKLIDEL DATA SEQUENCE GLKLIYAMNT HVHADHVTGT GLLKTKLPGV KSVISKASGS KADLFLEPGD DATA SEQUENCE KVSIGDIYLE VRATPGHTAG CVTYVTGEGA DQPQPRMAFT GDAVLIRGCG DATA SEQUENCE RTDFQEGSSD QLYESVHSQI FTLPKDTLIY PAHDYKGFEV STVGEEMQHN DATA SEQUENCE PRLTKDKETF KTIMSNLNLS YPKMIDVAVP ANMVXGLQDV PSQA 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 12 M HA 0.000 nan 4.480 nan 0.000 0.227 12 M C 0.000 176.325 176.300 0.042 0.000 1.140 12 M CA 0.000 55.332 55.300 0.053 0.000 0.988 12 M CB 0.000 32.626 32.600 0.043 0.000 1.302 13 K N 4.530 124.957 120.400 0.046 0.000 2.545 13 K HA 0.549 4.869 4.320 0.000 0.000 0.252 13 K C -1.784 174.842 176.600 0.043 0.000 0.948 13 K CA -0.687 55.624 56.287 0.039 0.000 0.827 13 K CB 1.842 34.365 32.500 0.038 0.000 1.128 13 K HN 0.736 nan 8.250 nan 0.000 0.429 14 L N 5.641 126.889 121.223 0.041 0.000 2.305 14 L HA 0.408 4.748 4.340 0.000 0.000 0.281 14 L C -1.168 175.749 176.870 0.078 0.000 1.085 14 L CA -0.207 54.667 54.840 0.056 0.000 0.813 14 L CB 0.978 43.063 42.059 0.045 0.000 1.157 14 L HN 0.687 nan 8.230 nan 0.000 0.436 15 L N 5.817 127.091 121.223 0.085 0.000 2.282 15 L HA 0.557 4.897 4.340 0.000 0.000 0.288 15 L C -1.505 175.462 176.870 0.161 0.000 1.033 15 L CA -0.408 54.489 54.840 0.094 0.000 0.807 15 L CB 1.052 43.139 42.059 0.047 0.000 1.209 15 L HN 0.704 nan 8.230 nan 0.000 0.423 16 F N 5.609 125.556 119.950 -0.006 0.000 2.557 16 F HA 0.657 5.184 4.527 0.000 0.000 0.316 16 F C -1.187 174.606 175.800 -0.012 0.000 1.141 16 F CA -0.572 57.422 58.000 -0.011 0.000 0.922 16 F CB 1.123 40.119 39.000 -0.007 0.000 1.194 16 F HN 0.375 nan 8.300 nan 0.000 0.443 17 R N 4.477 124.504 120.500 -0.787 0.000 2.628 17 R HA 0.302 4.642 4.340 0.000 0.000 0.288 17 R C -1.388 174.382 176.300 -0.882 0.000 0.980 17 R CA -0.848 54.834 56.100 -0.697 0.000 0.891 17 R CB 2.142 32.251 30.300 -0.319 0.000 1.188 17 R HN 0.850 nan 8.270 nan 0.000 0.450 18 Q N 3.251 122.643 119.800 -0.680 0.000 2.293 18 Q HA 0.590 4.930 4.340 0.000 0.000 0.261 18 Q C -1.138 174.718 176.000 -0.240 0.000 0.960 18 Q CA -0.511 55.011 55.803 -0.468 0.000 0.882 18 Q CB 1.168 29.735 28.738 -0.284 0.000 1.275 18 Q HN 0.509 nan 8.270 nan 0.000 0.445 19 L N 3.374 124.483 121.223 -0.190 0.000 2.388 19 L HA 0.626 4.966 4.340 0.000 0.000 0.264 19 L C -1.107 175.845 176.870 0.137 0.000 0.998 19 L CA -0.976 53.844 54.840 -0.032 0.000 0.817 19 L CB 1.810 43.800 42.059 -0.115 0.000 1.338 19 L HN 0.620 nan 8.230 nan 0.000 0.414 20 F N 1.667 121.592 119.950 -0.042 0.000 2.532 20 F HA 0.477 5.004 4.527 -0.000 0.000 0.321 20 F C -0.336 175.370 175.800 -0.158 0.000 1.089 20 F CA -0.464 57.475 58.000 -0.102 0.000 0.926 20 F CB 1.857 40.829 39.000 -0.047 0.000 1.168 20 F HN 0.352 nan 8.300 nan 0.000 0.459 21 E N 4.834 124.576 120.200 -0.763 0.000 2.141 21 E HA 0.138 4.488 4.350 0.000 0.000 0.259 21 E C 0.044 176.073 176.600 -0.952 0.000 0.883 21 E CA -0.278 55.739 56.400 -0.639 0.000 0.744 21 E CB 0.698 30.107 29.700 -0.485 0.000 1.150 21 E HN 0.835 nan 8.360 nan 0.000 0.420 22 N N 4.277 122.564 118.700 -0.688 0.000 2.459 22 N HA -0.159 4.581 4.740 0.000 0.000 0.181 22 N C 0.817 176.150 175.510 -0.295 0.000 1.046 22 N CA 0.838 53.555 53.050 -0.556 0.000 0.904 22 N CB 0.087 38.505 38.487 -0.115 0.000 0.964 22 N HN 0.458 nan 8.380 nan 0.000 0.444 23 E N 0.250 120.309 120.200 -0.234 0.000 2.072 23 E HA -0.078 4.272 4.350 0.000 0.000 0.191 23 E C 1.239 177.782 176.600 -0.095 0.000 0.985 23 E CA 1.657 57.984 56.400 -0.121 0.000 0.801 23 E CB -0.011 29.635 29.700 -0.090 0.000 0.750 23 E HN 0.635 nan 8.360 nan 0.000 0.452 24 S N -0.730 114.880 115.700 -0.149 0.000 2.540 24 S HA 0.119 4.589 4.470 0.000 0.000 0.218 24 S C 0.680 175.272 174.600 -0.013 0.000 0.977 24 S CA -0.011 58.174 58.200 -0.026 0.000 0.918 24 S CB 0.648 63.875 63.200 0.044 0.000 0.806 24 S HN 0.016 nan 8.310 nan 0.000 0.496 25 S N 0.905 116.415 115.700 -0.316 0.000 3.641 25 S HA -0.145 4.325 4.470 0.000 0.000 0.346 25 S C 0.136 174.486 174.600 -0.417 0.000 1.074 25 S CA 0.976 58.915 58.200 -0.436 0.000 1.026 25 S CB -2.490 60.675 63.200 -0.057 0.000 0.908 25 S HN 0.888 nan 8.310 nan 0.000 0.479 26 T N 0.729 114.925 114.554 -0.597 0.000 2.837 26 T HA 0.650 5.000 4.350 0.000 0.000 0.285 26 T C -0.320 174.040 174.700 -0.568 0.000 0.984 26 T CA -0.389 61.339 62.100 -0.620 0.000 1.049 26 T CB 0.125 68.601 68.868 -0.653 0.000 0.947 26 T HN 0.123 nan 8.240 nan 0.000 0.472 27 F N 2.968 122.770 119.950 -0.247 0.000 2.408 27 F HA 0.429 4.956 4.527 0.000 0.000 0.344 27 F C 1.128 176.644 175.800 -0.473 0.000 1.112 27 F CA -0.584 57.243 58.000 -0.288 0.000 1.096 27 F CB 1.644 40.521 39.000 -0.204 0.000 1.129 27 F HN 0.435 nan 8.300 nan 0.000 0.486 28 T N 3.301 117.659 114.554 -0.328 0.000 2.859 28 T HA 0.495 4.845 4.350 0.000 0.000 0.281 28 T C -1.237 173.098 174.700 -0.609 0.000 1.005 28 T CA -0.458 61.432 62.100 -0.349 0.000 1.025 28 T CB 0.638 69.367 68.868 -0.231 0.000 0.977 28 T HN 0.206 nan 8.240 nan 0.000 0.458 29 Y N 1.711 121.952 120.300 -0.099 0.000 2.364 29 Y HA 0.621 5.171 4.550 0.000 0.000 0.340 29 Y C -0.343 175.412 175.900 -0.242 0.000 0.975 29 Y CA -1.283 56.686 58.100 -0.218 0.000 1.089 29 Y CB 1.405 39.717 38.460 -0.248 0.000 1.192 29 Y HN 0.399 nan 8.280 nan 0.000 0.454 30 L N 4.837 125.972 121.223 -0.147 0.000 2.305 30 L HA 0.710 5.050 4.340 0.000 0.000 0.284 30 L C -1.831 175.010 176.870 -0.048 0.000 1.013 30 L CA -0.607 54.164 54.840 -0.115 0.000 0.819 30 L CB 0.763 42.739 42.059 -0.138 0.000 1.227 30 L HN 0.535 nan 8.230 nan 0.000 0.417 31 L N 5.223 126.438 121.223 -0.012 0.000 2.365 31 L HA 0.970 5.310 4.340 0.000 0.000 0.273 31 L C -0.446 176.436 176.870 0.019 0.000 1.000 31 L CA -0.135 54.741 54.840 0.059 0.000 0.819 31 L CB 1.938 44.016 42.059 0.032 0.000 1.284 31 L HN 0.812 nan 8.230 nan 0.000 0.418 32 A N 0.978 123.819 122.820 0.035 0.000 2.572 32 A HA 0.624 4.944 4.320 0.000 0.000 0.295 32 A C -1.672 175.927 177.584 0.025 0.000 1.072 32 A CA -0.527 51.516 52.037 0.010 0.000 0.691 32 A CB 1.501 20.500 19.000 -0.002 0.000 1.291 32 A HN 0.560 nan 8.150 nan 0.000 0.404 33 D N 1.936 122.343 120.400 0.011 0.000 2.456 33 D HA 0.303 4.943 4.640 0.000 0.000 0.219 33 D C 1.049 177.381 176.300 0.055 0.000 1.126 33 D CA 0.077 54.100 54.000 0.038 0.000 0.890 33 D CB 1.023 41.851 40.800 0.047 0.000 1.025 33 D HN 0.598 nan 8.370 nan 0.000 0.511 34 V N 1.903 121.849 119.914 0.053 0.000 3.573 34 V HA 0.021 4.141 4.120 0.000 0.000 0.270 34 V C 1.541 177.674 176.094 0.065 0.000 1.221 34 V CA 1.010 63.342 62.300 0.054 0.000 1.163 34 V CB -0.636 31.210 31.823 0.038 0.000 0.847 34 V HN 0.458 nan 8.190 nan 0.000 0.468 35 S N -1.050 114.696 115.700 0.078 0.000 2.527 35 S HA 0.001 4.471 4.470 0.000 0.000 0.222 35 S C 1.005 175.662 174.600 0.095 0.000 0.985 35 S CA -0.003 58.240 58.200 0.071 0.000 0.921 35 S CB -0.642 62.594 63.200 0.061 0.000 0.772 35 S HN 0.783 nan 8.310 nan 0.000 0.529 36 H N 2.484 121.561 119.070 0.013 0.000 2.502 36 H HA 0.329 4.885 4.556 0.000 0.000 0.327 36 H C -2.148 173.183 175.328 0.004 0.000 1.099 36 H CA -1.716 54.337 56.048 0.010 0.000 1.323 36 H CB 1.772 31.541 29.762 0.012 0.000 1.450 36 H HN -0.027 nan 8.280 nan 0.000 0.502 37 P HA -0.136 nan 4.420 nan 0.000 0.217 37 P C 0.490 177.884 177.300 0.157 0.000 1.148 37 P CA 1.273 64.398 63.100 0.042 0.000 0.828 37 P CB 0.411 32.074 31.700 -0.061 0.000 0.783 38 D N -1.231 119.396 120.400 0.379 0.000 2.349 38 D HA 0.017 4.657 4.640 0.000 0.000 0.215 38 D C 0.209 176.553 176.300 0.072 0.000 1.016 38 D CA 0.203 54.312 54.000 0.180 0.000 0.870 38 D CB -0.391 40.486 40.800 0.128 0.000 0.917 38 D HN 0.132 nan 8.370 nan 0.000 0.524 39 K N 0.739 121.198 120.400 0.100 0.000 3.451 39 K HA -0.146 4.174 4.320 0.000 0.000 0.273 39 K C -2.499 174.060 176.600 -0.068 0.000 0.944 39 K CA 0.082 56.377 56.287 0.014 0.000 0.734 39 K CB -1.153 31.358 32.500 0.017 0.000 1.437 39 K HN 0.285 nan 8.250 nan 0.000 0.454 40 P HA 0.126 nan 4.420 nan 0.000 0.268 40 P C -0.658 176.572 177.300 -0.116 0.000 1.204 40 P CA 0.162 63.141 63.100 -0.201 0.000 0.768 40 P CB 1.458 32.951 31.700 -0.345 0.000 0.842 41 A N 3.186 125.947 122.820 -0.098 0.000 2.527 41 A HA 0.828 5.148 4.320 0.000 0.000 0.293 41 A C -0.940 176.617 177.584 -0.045 0.000 1.117 41 A CA -0.627 51.375 52.037 -0.058 0.000 0.723 41 A CB 1.197 20.164 19.000 -0.054 0.000 1.313 41 A HN 0.519 nan 8.150 nan 0.000 0.411 42 L N -1.589 119.620 121.223 -0.024 0.000 2.415 42 L HA 0.914 5.254 4.340 0.000 0.000 0.256 42 L C -1.237 175.601 176.870 -0.054 0.000 1.010 42 L CA -0.597 54.239 54.840 -0.007 0.000 0.826 42 L CB 1.339 43.425 42.059 0.045 0.000 1.405 42 L HN 0.552 nan 8.230 nan 0.000 0.410 43 L N 1.935 123.128 121.223 -0.051 0.000 2.346 43 L HA 0.655 4.995 4.340 0.000 0.000 0.274 43 L C -0.864 175.961 176.870 -0.076 0.000 1.007 43 L CA -0.523 54.276 54.840 -0.068 0.000 0.818 43 L CB 2.184 44.214 42.059 -0.048 0.000 1.284 43 L HN 0.582 nan 8.230 nan 0.000 0.424 44 I N 2.222 122.752 120.570 -0.067 0.000 2.406 44 I HA 0.270 4.440 4.170 0.000 0.000 0.290 44 I C -0.721 175.455 176.117 0.098 0.000 0.999 44 I CA -0.547 60.751 61.300 -0.003 0.000 1.124 44 I CB 1.648 39.624 38.000 -0.040 0.000 1.289 44 I HN 0.610 nan 8.210 nan 0.000 0.441 45 D N 4.549 125.047 120.400 0.164 0.000 2.737 45 D HA -0.116 4.524 4.640 0.000 0.000 0.238 45 D C -2.294 173.990 176.300 -0.028 0.000 1.157 45 D CA 0.355 54.442 54.000 0.145 0.000 0.694 45 D CB -0.855 40.062 40.800 0.195 0.000 1.021 45 D HN 0.275 nan 8.370 nan 0.000 0.420 46 P HA 0.174 nan 4.420 nan 0.000 0.275 46 P C -0.007 177.245 177.300 -0.080 0.000 1.227 46 P CA -0.391 62.666 63.100 -0.072 0.000 0.781 46 P CB 1.292 32.972 31.700 -0.033 0.000 0.906 47 V N 3.354 123.170 119.914 -0.163 0.000 2.547 47 V HA 0.099 4.219 4.120 0.000 0.000 0.299 47 V C 1.689 177.739 176.094 -0.073 0.000 1.040 47 V CA -0.320 61.881 62.300 -0.164 0.000 0.913 47 V CB 1.352 32.958 31.823 -0.362 0.000 0.992 47 V HN 0.630 nan 8.190 nan 0.000 0.449 48 D N 3.409 123.803 120.400 -0.009 0.000 2.133 48 D HA -0.243 4.397 4.640 0.000 0.000 0.195 48 D C 1.457 177.736 176.300 -0.034 0.000 0.997 48 D CA 1.570 55.564 54.000 -0.009 0.000 0.840 48 D CB -0.019 40.790 40.800 0.014 0.000 0.947 48 D HN 0.606 nan 8.370 nan 0.000 0.452 49 K N -0.314 120.055 120.400 -0.051 0.000 2.211 49 K HA -0.080 4.240 4.320 0.000 0.000 0.204 49 K C 1.591 178.149 176.600 -0.070 0.000 1.047 49 K CA 1.709 57.959 56.287 -0.061 0.000 0.935 49 K CB -0.263 32.189 32.500 -0.080 0.000 0.728 49 K HN 0.455 nan 8.250 nan 0.000 0.452 50 T N -2.157 112.345 114.554 -0.088 0.000 3.129 50 T HA 0.166 4.516 4.350 0.000 0.000 0.267 50 T C 1.601 176.258 174.700 -0.071 0.000 1.018 50 T CA -0.339 61.708 62.100 -0.088 0.000 0.903 50 T CB 0.274 69.069 68.868 -0.121 0.000 1.067 50 T HN -0.185 nan 8.240 nan 0.000 0.549 51 V N 2.421 122.301 119.914 -0.057 0.000 2.332 51 V HA -0.195 3.925 4.120 0.000 0.000 0.248 51 V C 2.436 178.505 176.094 -0.041 0.000 1.055 51 V CA 2.081 64.354 62.300 -0.045 0.000 1.038 51 V CB -0.441 31.362 31.823 -0.032 0.000 0.651 51 V HN 0.490 nan 8.190 nan 0.000 0.450 52 D N -0.498 119.880 120.400 -0.038 0.000 2.144 52 D HA -0.170 4.470 4.640 0.000 0.000 0.199 52 D C 2.266 178.545 176.300 -0.036 0.000 0.984 52 D CA 1.201 55.181 54.000 -0.033 0.000 0.834 52 D CB -0.302 40.481 40.800 -0.028 0.000 0.955 52 D HN 0.367 nan 8.370 nan 0.000 0.465 53 R N 0.818 121.292 120.500 -0.042 0.000 2.073 53 R HA -0.152 4.188 4.340 0.000 0.000 0.234 53 R C 1.289 177.560 176.300 -0.048 0.000 1.134 53 R CA 1.583 57.656 56.100 -0.044 0.000 0.952 53 R CB 0.048 30.317 30.300 -0.050 0.000 0.850 53 R HN 0.009 nan 8.270 nan 0.000 0.433 54 D N 0.633 120.999 120.400 -0.056 0.000 2.117 54 D HA -0.139 4.501 4.640 0.000 0.000 0.198 54 D C 2.036 178.306 176.300 -0.050 0.000 0.982 54 D CA 1.034 54.998 54.000 -0.060 0.000 0.828 54 D CB -0.217 40.542 40.800 -0.068 0.000 0.967 54 D HN 0.271 nan 8.370 nan 0.000 0.464 55 L N 0.487 121.684 121.223 -0.043 0.000 2.083 55 L HA -0.142 4.198 4.340 0.000 0.000 0.209 55 L C 2.435 179.285 176.870 -0.034 0.000 1.083 55 L CA 1.040 55.858 54.840 -0.037 0.000 0.752 55 L CB -0.283 41.757 42.059 -0.032 0.000 0.899 55 L HN 0.004 nan 8.230 nan 0.000 0.433 56 K N 0.341 120.722 120.400 -0.032 0.000 2.057 56 K HA -0.221 4.099 4.320 0.000 0.000 0.206 56 K C 2.168 178.750 176.600 -0.030 0.000 1.050 56 K CA 1.195 57.465 56.287 -0.028 0.000 0.935 56 K CB -0.050 32.435 32.500 -0.026 0.000 0.715 56 K HN 0.067 nan 8.250 nan 0.000 0.439 57 L N 1.616 122.817 121.223 -0.036 0.000 2.017 57 L HA -0.108 4.232 4.340 0.000 0.000 0.208 57 L C 1.955 178.803 176.870 -0.037 0.000 1.073 57 L CA 1.531 56.348 54.840 -0.038 0.000 0.745 57 L CB -0.313 41.717 42.059 -0.049 0.000 0.894 57 L HN 0.238 nan 8.230 nan 0.000 0.432 58 I N -0.307 120.239 120.570 -0.040 0.000 2.208 58 I HA -0.327 3.843 4.170 0.000 0.000 0.245 58 I C 2.200 178.298 176.117 -0.031 0.000 1.097 58 I CA 1.887 63.164 61.300 -0.038 0.000 1.363 58 I CB -0.389 37.585 38.000 -0.042 0.000 1.051 58 I HN 0.406 nan 8.210 nan 0.000 0.413 59 D N 0.632 121.015 120.400 -0.028 0.000 2.117 59 D HA -0.201 4.439 4.640 0.000 0.000 0.198 59 D C 2.079 178.368 176.300 -0.019 0.000 0.982 59 D CA 1.286 55.272 54.000 -0.023 0.000 0.828 59 D CB 0.069 40.856 40.800 -0.021 0.000 0.967 59 D HN 0.285 nan 8.370 nan 0.000 0.464 60 E N -0.413 119.775 120.200 -0.020 0.000 2.118 60 E HA -0.134 4.216 4.350 0.000 0.000 0.195 60 E C 1.976 178.567 176.600 -0.014 0.000 0.992 60 E CA 0.667 57.057 56.400 -0.016 0.000 0.804 60 E CB -0.021 29.669 29.700 -0.018 0.000 0.741 60 E HN 0.418 nan 8.360 nan 0.000 0.458 61 L N -0.557 120.655 121.223 -0.017 0.000 2.558 61 L HA 0.135 4.475 4.340 0.000 0.000 0.225 61 L C 1.196 178.060 176.870 -0.010 0.000 1.128 61 L CA 0.254 55.085 54.840 -0.014 0.000 0.868 61 L CB 0.080 42.128 42.059 -0.019 0.000 1.006 61 L HN 0.248 nan 8.230 nan 0.000 0.454 62 G N 1.009 109.801 108.800 -0.012 0.000 2.198 62 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 62 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 62 G C 0.058 174.952 174.900 -0.010 0.000 1.042 62 G CA -0.043 45.051 45.100 -0.009 0.000 0.791 62 G HN 0.237 nan 8.290 nan 0.000 0.502 63 L N -0.969 120.242 121.223 -0.020 0.000 2.399 63 L HA 0.596 4.936 4.340 0.000 0.000 0.265 63 L C 0.802 177.650 176.870 -0.038 0.000 1.089 63 L CA -0.856 53.967 54.840 -0.027 0.000 0.802 63 L CB 1.312 43.350 42.059 -0.034 0.000 1.180 63 L HN 0.126 nan 8.230 nan 0.000 0.454 64 K N 2.309 122.677 120.400 -0.053 0.000 2.404 64 K HA 0.329 4.649 4.320 0.000 0.000 0.257 64 K C -1.020 175.522 176.600 -0.096 0.000 1.026 64 K CA -0.793 55.452 56.287 -0.070 0.000 0.951 64 K CB 1.038 33.493 32.500 -0.074 0.000 1.203 64 K HN 0.365 nan 8.250 nan 0.000 0.446 65 L N 6.423 127.593 121.223 -0.087 0.000 2.418 65 L HA 0.070 4.410 4.340 0.000 0.000 0.274 65 L C 0.570 177.350 176.870 -0.150 0.000 1.135 65 L CA 0.332 55.113 54.840 -0.098 0.000 0.870 65 L CB 0.480 42.496 42.059 -0.071 0.000 1.154 65 L HN 0.739 nan 8.230 nan 0.000 0.462 66 I N 4.645 125.083 120.570 -0.221 0.000 2.947 66 I HA 0.107 4.277 4.170 0.000 0.000 0.263 66 I C -0.193 175.620 176.117 -0.506 0.000 1.130 66 I CA 0.471 61.503 61.300 -0.446 0.000 1.448 66 I CB -0.669 36.929 38.000 -0.669 0.000 1.222 66 I HN 0.414 nan 8.210 nan 0.000 0.453 67 Y N 0.470 120.732 120.300 -0.063 0.000 2.477 67 Y HA 0.705 5.255 4.550 0.000 0.000 0.347 67 Y C -0.061 175.798 175.900 -0.069 0.000 0.981 67 Y CA -1.556 56.506 58.100 -0.064 0.000 1.033 67 Y CB 1.683 40.098 38.460 -0.076 0.000 1.245 67 Y HN -0.024 nan 8.280 nan 0.000 0.455 68 A N 4.837 127.731 122.820 0.123 0.000 2.310 68 A HA 0.830 5.151 4.320 0.000 0.000 0.304 68 A C -0.832 176.784 177.584 0.054 0.000 1.231 68 A CA -0.655 51.414 52.037 0.053 0.000 0.799 68 A CB 0.236 19.257 19.000 0.034 0.000 1.162 68 A HN 0.736 nan 8.150 nan 0.000 0.486 69 M N 1.618 121.230 119.600 0.019 0.000 2.664 69 M HA 0.438 4.918 4.480 0.000 0.000 0.314 69 M C -0.680 175.700 176.300 0.134 0.000 1.200 69 M CA -0.528 54.789 55.300 0.028 0.000 0.916 69 M CB 2.141 34.639 32.600 -0.169 0.000 1.717 69 M HN 0.722 nan 8.290 nan 0.000 0.470 70 N N -0.521 118.319 118.700 0.234 0.000 2.269 70 N HA 0.339 5.079 4.740 0.000 0.000 0.304 70 N C 0.574 176.343 175.510 0.431 0.000 1.072 70 N CA -0.358 52.888 53.050 0.327 0.000 0.802 70 N CB 2.180 40.805 38.487 0.229 0.000 1.348 70 N HN 0.722 nan 8.380 nan 0.000 0.484 71 T N -2.234 112.613 114.554 0.488 0.000 2.951 71 T HA -0.078 4.272 4.350 0.000 0.000 0.268 71 T C 0.492 175.377 174.700 0.308 0.000 1.073 71 T CA 1.107 63.455 62.100 0.413 0.000 1.134 71 T CB -0.422 68.746 68.868 0.500 0.000 0.884 71 T HN 0.735 nan 8.240 nan 0.000 0.479 72 H N -1.995 117.058 119.070 -0.027 0.000 2.887 72 H HA 0.429 4.985 4.556 0.000 0.000 0.290 72 H C -1.762 173.380 175.328 -0.311 0.000 1.429 72 H CA -1.109 54.870 56.048 -0.114 0.000 1.137 72 H CB 0.930 30.670 29.762 -0.036 0.000 1.824 72 H HN -0.037 nan 8.280 nan 0.000 0.520 73 V N 3.302 123.095 119.914 -0.202 0.000 2.439 73 V HA 0.105 4.225 4.120 0.000 0.000 0.271 73 V C 0.484 176.299 176.094 -0.465 0.000 1.040 73 V CA -0.165 61.971 62.300 -0.273 0.000 1.002 73 V CB -0.334 31.443 31.823 -0.078 0.000 1.000 73 V HN 0.551 nan 8.190 nan 0.000 0.477 74 H N 3.902 122.772 119.070 -0.334 0.000 2.582 74 H HA 0.317 4.873 4.556 0.000 0.000 0.345 74 H C 0.784 175.985 175.328 -0.213 0.000 1.104 74 H CA 0.206 56.027 56.048 -0.379 0.000 1.390 74 H CB 1.624 30.983 29.762 -0.673 0.000 1.461 74 H HN 0.679 nan 8.280 nan 0.000 0.551 75 A N 2.087 124.919 122.820 0.020 0.000 2.267 75 A HA -0.046 4.274 4.320 0.000 0.000 0.213 75 A C 1.304 178.861 177.584 -0.045 0.000 1.192 75 A CA 0.516 52.530 52.037 -0.038 0.000 0.851 75 A CB 0.210 19.172 19.000 -0.063 0.000 0.881 75 A HN 0.786 nan 8.150 nan 0.000 0.494 76 D N -1.263 119.137 120.400 0.000 0.000 2.474 76 D HA 0.110 4.750 4.640 0.000 0.000 0.213 76 D C 0.200 176.562 176.300 0.103 0.000 1.120 76 D CA 0.520 54.548 54.000 0.046 0.000 0.836 76 D CB -0.142 40.725 40.800 0.112 0.000 1.019 76 D HN 0.663 nan 8.370 nan 0.000 0.507 77 H N -2.205 116.889 119.070 0.042 0.000 3.014 77 H HA 0.577 5.133 4.556 0.000 0.000 0.337 77 H C -1.607 173.727 175.328 0.010 0.000 1.320 77 H CA -1.077 54.968 56.048 -0.005 0.000 1.128 77 H CB 1.195 30.922 29.762 -0.059 0.000 1.862 77 H HN -0.223 nan 8.280 nan 0.000 0.536 78 V N 1.638 121.619 119.914 0.113 0.000 2.465 78 V HA 0.258 4.378 4.120 0.000 0.000 0.279 78 V C 0.849 177.052 176.094 0.182 0.000 1.045 78 V CA -0.265 62.080 62.300 0.074 0.000 0.938 78 V CB 1.225 33.079 31.823 0.051 0.000 0.986 78 V HN 0.962 nan 8.190 nan 0.000 0.467 79 T N 3.647 118.276 114.554 0.126 0.000 2.946 79 T HA 0.163 4.513 4.350 0.000 0.000 0.311 79 T C 1.252 176.009 174.700 0.095 0.000 1.063 79 T CA 0.550 62.744 62.100 0.157 0.000 1.139 79 T CB 0.818 69.769 68.868 0.139 0.000 0.994 79 T HN 0.975 nan 8.240 nan 0.000 0.547 80 G N 2.103 110.944 108.800 0.068 0.000 3.042 80 G HA2 -0.007 3.953 3.960 0.000 0.000 0.212 80 G HA3 -0.007 3.953 3.960 0.000 0.000 0.212 80 G C 1.536 176.451 174.900 0.025 0.000 1.166 80 G CA 0.591 45.707 45.100 0.027 0.000 0.767 80 G HN 0.888 nan 8.290 nan 0.000 0.546 81 T N -1.077 113.504 114.554 0.045 0.000 2.720 81 T HA -0.070 4.280 4.350 0.000 0.000 0.268 81 T C 2.463 177.179 174.700 0.026 0.000 1.037 81 T CA 1.674 63.797 62.100 0.038 0.000 1.144 81 T CB -0.658 68.244 68.868 0.057 0.000 0.864 81 T HN 0.151 nan 8.240 nan 0.000 0.444 82 G N 1.563 110.380 108.800 0.028 0.000 2.421 82 G HA2 -0.069 3.891 3.960 0.000 0.000 0.216 82 G HA3 -0.069 3.891 3.960 0.000 0.000 0.216 82 G C 1.575 176.480 174.900 0.009 0.000 1.171 82 G CA 0.783 45.894 45.100 0.018 0.000 0.775 82 G HN 0.513 nan 8.290 nan 0.000 0.543 83 L N -0.137 121.091 121.223 0.008 0.000 2.046 83 L HA -0.017 4.323 4.340 0.000 0.000 0.208 83 L C 2.927 179.794 176.870 -0.006 0.000 1.077 83 L CA 0.534 55.374 54.840 -0.000 0.000 0.747 83 L CB -0.307 41.750 42.059 -0.002 0.000 0.896 83 L HN 0.198 nan 8.230 nan 0.000 0.432 84 L N -0.541 120.679 121.223 -0.006 0.000 2.046 84 L HA -0.251 4.089 4.340 0.000 0.000 0.208 84 L C 2.610 179.472 176.870 -0.013 0.000 1.077 84 L CA 1.390 56.223 54.840 -0.012 0.000 0.747 84 L CB -0.437 41.616 42.059 -0.011 0.000 0.896 84 L HN 0.187 nan 8.230 nan 0.000 0.432 85 K N -0.713 119.683 120.400 -0.007 0.000 2.063 85 K HA -0.167 4.153 4.320 0.000 0.000 0.208 85 K C 2.078 178.670 176.600 -0.012 0.000 1.048 85 K CA 1.948 58.229 56.287 -0.010 0.000 0.928 85 K CB -0.243 32.254 32.500 -0.004 0.000 0.713 85 K HN 0.286 nan 8.250 nan 0.000 0.442 86 T N 0.891 115.439 114.554 -0.009 0.000 2.770 86 T HA -0.078 4.272 4.350 0.000 0.000 0.263 86 T C 1.626 176.318 174.700 -0.012 0.000 1.039 86 T CA 1.208 63.303 62.100 -0.009 0.000 1.142 86 T CB -0.004 68.861 68.868 -0.006 0.000 0.868 86 T HN 0.202 nan 8.240 nan 0.000 0.435 87 K N 0.312 120.704 120.400 -0.014 0.000 2.228 87 K HA 0.157 4.477 4.320 0.000 0.000 0.202 87 K C 0.339 176.926 176.600 -0.020 0.000 1.051 87 K CA 0.667 56.944 56.287 -0.017 0.000 0.960 87 K CB 0.128 32.618 32.500 -0.017 0.000 0.743 87 K HN 0.262 nan 8.250 nan 0.000 0.458 88 L N 2.233 123.442 121.223 -0.023 0.000 2.457 88 L HA 0.319 4.659 4.340 0.000 0.000 0.252 88 L C -2.613 174.238 176.870 -0.031 0.000 1.132 88 L CA -2.193 52.629 54.840 -0.029 0.000 0.938 88 L CB 1.266 43.303 42.059 -0.036 0.000 1.246 88 L HN -0.225 nan 8.230 nan 0.000 0.476 89 P HA 0.142 nan 4.420 nan 0.000 0.265 89 P C 0.930 178.209 177.300 -0.035 0.000 1.193 89 P CA 0.689 63.773 63.100 -0.026 0.000 0.765 89 P CB 1.098 32.785 31.700 -0.021 0.000 0.823 90 G N 1.088 109.866 108.800 -0.038 0.000 2.307 90 G HA2 -0.213 3.747 3.960 0.000 0.000 0.210 90 G HA3 -0.213 3.747 3.960 0.000 0.000 0.210 90 G C 0.069 174.927 174.900 -0.070 0.000 1.005 90 G CA -0.228 44.841 45.100 -0.051 0.000 0.634 90 G HN 0.534 nan 8.290 nan 0.000 0.496 91 V N 2.239 122.114 119.914 -0.065 0.000 2.673 91 V HA 0.322 4.442 4.120 0.000 0.000 0.303 91 V C 0.709 176.783 176.094 -0.034 0.000 1.046 91 V CA 0.710 62.968 62.300 -0.069 0.000 1.126 91 V CB 1.170 32.964 31.823 -0.049 0.000 0.934 91 V HN 0.391 nan 8.190 nan 0.000 0.487 92 K N 3.105 123.501 120.400 -0.007 0.000 2.182 92 K HA 0.494 4.814 4.320 0.000 0.000 0.262 92 K C 0.002 176.662 176.600 0.100 0.000 0.957 92 K CA -0.336 55.987 56.287 0.060 0.000 0.842 92 K CB 1.638 34.219 32.500 0.134 0.000 1.099 92 K HN 0.820 nan 8.250 nan 0.000 0.438 93 S N 0.627 116.353 115.700 0.044 0.000 2.584 93 S HA 0.510 4.980 4.470 0.000 0.000 0.273 93 S C -0.084 174.527 174.600 0.018 0.000 1.311 93 S CA -0.765 57.459 58.200 0.040 0.000 1.034 93 S CB 1.045 64.257 63.200 0.021 0.000 0.939 93 S HN 0.242 nan 8.310 nan 0.000 0.513 94 V N 3.358 123.294 119.914 0.036 0.000 2.686 94 V HA 0.686 4.806 4.120 0.000 0.000 0.306 94 V C -0.404 175.758 176.094 0.114 0.000 1.065 94 V CA -0.633 61.682 62.300 0.024 0.000 0.894 94 V CB 1.451 33.251 31.823 -0.038 0.000 1.004 94 V HN 1.042 nan 8.190 nan 0.000 0.424 95 I N 2.182 122.855 120.570 0.173 0.000 3.093 95 I HA 0.517 4.687 4.170 0.000 0.000 0.308 95 I C 0.181 176.473 176.117 0.291 0.000 1.303 95 I CA -0.404 61.042 61.300 0.244 0.000 0.975 95 I CB 2.744 40.880 38.000 0.226 0.000 1.286 95 I HN 0.810 nan 8.210 nan 0.000 0.459 96 S N 3.120 118.941 115.700 0.202 0.000 2.560 96 S HA 0.065 4.535 4.470 0.000 0.000 0.284 96 S C 0.837 175.492 174.600 0.092 0.000 1.327 96 S CA -0.124 58.158 58.200 0.138 0.000 1.055 96 S CB 1.392 64.625 63.200 0.055 0.000 0.868 96 S HN 0.721 nan 8.310 nan 0.000 0.506 97 K N 2.873 123.283 120.400 0.016 0.000 2.103 97 K HA -0.046 4.274 4.320 0.000 0.000 0.207 97 K C 2.106 178.574 176.600 -0.220 0.000 1.048 97 K CA 1.750 57.879 56.287 -0.264 0.000 0.930 97 K CB -1.066 31.344 32.500 -0.150 0.000 0.716 97 K HN 0.837 nan 8.250 nan 0.000 0.444 98 A N 0.181 122.944 122.820 -0.096 0.000 2.070 98 A HA -0.126 4.194 4.320 0.000 0.000 0.220 98 A C 2.046 179.592 177.584 -0.063 0.000 1.159 98 A CA 1.835 53.829 52.037 -0.073 0.000 0.656 98 A CB -0.860 18.118 19.000 -0.037 0.000 0.800 98 A HN 0.549 nan 8.150 nan 0.000 0.453 99 S N -1.596 114.074 115.700 -0.050 0.000 2.423 99 S HA 0.243 4.713 4.470 0.000 0.000 0.231 99 S C 1.713 176.288 174.600 -0.042 0.000 1.014 99 S CA 1.265 59.453 58.200 -0.020 0.000 0.965 99 S CB -0.689 62.527 63.200 0.026 0.000 0.785 99 S HN 1.887 nan 8.310 nan 0.000 0.495 100 G N 0.775 109.513 108.800 -0.104 0.000 2.189 100 G HA2 -0.310 3.650 3.960 0.000 0.000 0.267 100 G HA3 -0.310 3.650 3.960 0.000 0.000 0.267 100 G C 0.235 175.107 174.900 -0.046 0.000 0.975 100 G CA 0.575 45.612 45.100 -0.106 0.000 0.644 100 G HN 0.977 nan 8.290 nan 0.000 0.537 101 S N -0.337 115.372 115.700 0.015 0.000 2.632 101 S HA 0.594 5.064 4.470 0.000 0.000 0.267 101 S C 0.679 175.427 174.600 0.248 0.000 1.276 101 S CA -0.077 58.185 58.200 0.104 0.000 0.998 101 S CB 0.598 63.864 63.200 0.109 0.000 0.953 101 S HN 0.395 nan 8.310 nan 0.000 0.547 102 K N 1.221 121.758 120.400 0.228 0.000 2.144 102 K HA 0.706 5.026 4.320 0.000 0.000 0.270 102 K C -0.476 176.235 176.600 0.186 0.000 1.005 102 K CA -0.367 56.085 56.287 0.274 0.000 0.932 102 K CB 1.403 33.990 32.500 0.145 0.000 1.021 102 K HN 0.686 nan 8.250 nan 0.000 0.462 103 A N 1.458 124.282 122.820 0.007 0.000 2.586 103 A HA 0.193 4.513 4.320 0.000 0.000 0.291 103 A C -0.532 176.830 177.584 -0.370 0.000 1.062 103 A CA -0.751 51.192 52.037 -0.157 0.000 0.666 103 A CB 0.825 19.765 19.000 -0.100 0.000 1.281 103 A HN 0.694 nan 8.150 nan 0.000 0.421 104 D N -0.182 120.080 120.400 -0.229 0.000 2.178 104 D HA 0.049 4.689 4.640 0.000 0.000 0.202 104 D C 0.233 176.347 176.300 -0.310 0.000 0.974 104 D CA 1.646 55.518 54.000 -0.213 0.000 0.841 104 D CB 0.053 40.802 40.800 -0.085 0.000 0.953 104 D HN 0.404 nan 8.370 nan 0.000 0.478 105 L N 0.242 121.263 121.223 -0.336 0.000 2.410 105 L HA 0.334 4.674 4.340 0.000 0.000 0.270 105 L C -1.036 175.653 176.870 -0.300 0.000 0.983 105 L CA -0.848 53.827 54.840 -0.275 0.000 0.822 105 L CB 2.027 44.031 42.059 -0.091 0.000 1.285 105 L HN -0.295 nan 8.230 nan 0.000 0.409 106 F N 3.049 123.017 119.950 0.030 0.000 2.421 106 F HA 0.574 5.101 4.527 0.000 0.000 0.337 106 F C 0.093 175.909 175.800 0.027 0.000 1.105 106 F CA -0.689 57.329 58.000 0.030 0.000 1.049 106 F CB 1.403 40.419 39.000 0.027 0.000 1.139 106 F HN 0.144 nan 8.300 nan 0.000 0.479 107 L N 3.415 124.791 121.223 0.255 0.000 2.322 107 L HA 0.513 4.853 4.340 0.000 0.000 0.279 107 L C -0.101 176.832 176.870 0.106 0.000 1.036 107 L CA -0.803 54.126 54.840 0.148 0.000 0.807 107 L CB 1.302 43.447 42.059 0.144 0.000 1.226 107 L HN 0.479 nan 8.230 nan 0.000 0.433 108 E N 2.052 122.296 120.200 0.074 0.000 2.235 108 E HA 0.438 4.788 4.350 0.000 0.000 0.265 108 E C -2.483 174.136 176.600 0.032 0.000 0.940 108 E CA -2.217 54.209 56.400 0.043 0.000 0.819 108 E CB 1.213 30.935 29.700 0.038 0.000 1.206 108 E HN 0.221 nan 8.360 nan 0.000 0.409 109 P HA 0.025 nan 4.420 nan 0.000 0.264 109 P C 0.770 178.082 177.300 0.020 0.000 1.183 109 P CA 0.955 64.061 63.100 0.009 0.000 0.763 109 P CB 0.314 32.014 31.700 0.000 0.000 0.807 110 G N 1.702 110.518 108.800 0.027 0.000 2.217 110 G HA2 -0.200 3.760 3.960 0.000 0.000 0.246 110 G HA3 -0.200 3.760 3.960 0.000 0.000 0.246 110 G C 0.081 175.008 174.900 0.045 0.000 0.990 110 G CA -0.163 44.958 45.100 0.035 0.000 0.627 110 G HN 0.503 nan 8.290 nan 0.000 0.522 111 D N 0.990 121.420 120.400 0.051 0.000 2.378 111 D HA 0.501 5.141 4.640 0.000 0.000 0.238 111 D C 0.683 177.030 176.300 0.078 0.000 1.180 111 D CA 0.524 54.556 54.000 0.055 0.000 0.895 111 D CB 0.544 41.379 40.800 0.059 0.000 1.192 111 D HN 0.378 nan 8.370 nan 0.000 0.438 112 K N 0.281 120.717 120.400 0.061 0.000 2.378 112 K HA 0.520 4.840 4.320 0.000 0.000 0.252 112 K C -1.207 175.427 176.600 0.056 0.000 0.931 112 K CA -0.881 55.461 56.287 0.093 0.000 0.794 112 K CB 2.357 34.876 32.500 0.031 0.000 1.181 112 K HN 0.074 nan 8.250 nan 0.000 0.425 113 V N 2.119 122.076 119.914 0.072 0.000 2.417 113 V HA 0.308 4.428 4.120 0.000 0.000 0.291 113 V C -0.437 175.719 176.094 0.104 0.000 1.024 113 V CA -0.640 61.641 62.300 -0.032 0.000 0.861 113 V CB 1.652 33.361 31.823 -0.191 0.000 0.985 113 V HN 0.734 nan 8.190 nan 0.000 0.436 114 S N 5.499 121.292 115.700 0.155 0.000 2.472 114 S HA 0.770 5.240 4.470 0.000 0.000 0.303 114 S C -0.388 174.340 174.600 0.212 0.000 1.099 114 S CA -0.489 57.829 58.200 0.196 0.000 1.077 114 S CB 1.385 64.675 63.200 0.150 0.000 1.031 114 S HN 0.679 nan 8.310 nan 0.000 0.487 115 I N 0.065 120.718 120.570 0.139 0.000 2.448 115 I HA 0.783 4.953 4.170 0.000 0.000 0.281 115 I C 0.654 176.776 176.117 0.008 0.000 1.027 115 I CA -0.619 60.709 61.300 0.047 0.000 1.111 115 I CB 0.646 38.664 38.000 0.031 0.000 1.236 115 I HN 0.805 nan 8.210 nan 0.000 0.452 116 G N 5.205 113.974 108.800 -0.051 0.000 2.591 116 G HA2 -0.322 3.638 3.960 0.000 0.000 0.298 116 G HA3 -0.322 3.638 3.960 0.000 0.000 0.298 116 G C 0.360 175.334 174.900 0.123 0.000 1.195 116 G CA 0.891 46.014 45.100 0.037 0.000 0.989 116 G HN 0.667 nan 8.290 nan 0.000 0.551 117 D N 0.833 121.315 120.400 0.137 0.000 2.340 117 D HA 0.242 4.882 4.640 0.000 0.000 0.220 117 D C 1.216 177.618 176.300 0.170 0.000 1.039 117 D CA 0.235 54.321 54.000 0.144 0.000 0.866 117 D CB 0.080 40.952 40.800 0.120 0.000 0.913 117 D HN 0.447 nan 8.370 nan 0.000 0.523 118 I N 1.217 121.868 120.570 0.134 0.000 2.396 118 I HA 0.181 4.352 4.170 0.000 0.000 0.292 118 I C -0.380 175.845 176.117 0.180 0.000 0.999 118 I CA -0.918 60.441 61.300 0.098 0.000 1.310 118 I CB 0.765 38.791 38.000 0.042 0.000 1.404 118 I HN -0.096 nan 8.210 nan 0.000 0.496 119 Y N 4.523 124.850 120.300 0.045 0.000 2.576 119 Y HA 0.808 5.358 4.550 0.000 0.000 0.346 119 Y C -1.613 174.322 175.900 0.058 0.000 1.018 119 Y CA -1.406 56.722 58.100 0.047 0.000 1.050 119 Y CB 1.149 39.636 38.460 0.045 0.000 1.280 119 Y HN 0.261 nan 8.280 nan 0.000 0.474 120 L N 2.895 124.227 121.223 0.181 0.000 2.341 120 L HA 0.490 4.830 4.340 0.000 0.000 0.278 120 L C -0.682 176.349 176.870 0.268 0.000 1.005 120 L CA -0.793 54.141 54.840 0.155 0.000 0.818 120 L CB 2.022 44.158 42.059 0.129 0.000 1.259 120 L HN 0.734 nan 8.230 nan 0.000 0.418 121 E N 2.007 122.353 120.200 0.243 0.000 2.266 121 E HA 0.384 4.734 4.350 0.000 0.000 0.277 121 E C -1.056 175.659 176.600 0.191 0.000 1.018 121 E CA -0.697 55.836 56.400 0.222 0.000 0.840 121 E CB 2.422 32.234 29.700 0.187 0.000 1.082 121 E HN 0.205 nan 8.360 nan 0.000 0.395 122 V N 3.917 123.917 119.914 0.143 0.000 2.350 122 V HA 0.280 4.400 4.120 0.000 0.000 0.276 122 V C 0.026 176.124 176.094 0.006 0.000 1.028 122 V CA -0.520 61.820 62.300 0.066 0.000 0.860 122 V CB 0.729 32.596 31.823 0.074 0.000 0.990 122 V HN 0.554 nan 8.190 nan 0.000 0.453 123 R N 3.350 123.824 120.500 -0.044 0.000 2.393 123 R HA 0.699 5.039 4.340 0.000 0.000 0.310 123 R C -0.071 176.185 176.300 -0.074 0.000 0.968 123 R CA -0.541 55.533 56.100 -0.045 0.000 0.867 123 R CB 1.925 32.201 30.300 -0.040 0.000 1.124 123 R HN 0.781 nan 8.270 nan 0.000 0.450 124 A N 1.853 124.642 122.820 -0.051 0.000 2.451 124 A HA 0.187 4.507 4.320 0.000 0.000 0.266 124 A C 0.569 178.120 177.584 -0.056 0.000 1.119 124 A CA -0.057 51.949 52.037 -0.052 0.000 0.786 124 A CB 0.011 18.992 19.000 -0.032 0.000 1.061 124 A HN 0.794 nan 8.150 nan 0.000 0.503 125 T N 1.196 115.712 114.554 -0.062 0.000 3.624 125 T HA 0.429 4.779 4.350 0.000 0.000 0.244 125 T C -2.547 172.130 174.700 -0.038 0.000 1.063 125 T CA -1.273 60.789 62.100 -0.063 0.000 1.252 125 T CB 0.231 69.047 68.868 -0.085 0.000 1.021 125 T HN 0.476 nan 8.240 nan 0.000 0.590 126 P HA 0.542 nan 4.420 nan 0.000 0.272 126 P C 0.851 178.164 177.300 0.023 0.000 1.230 126 P CA 0.516 63.616 63.100 0.000 0.000 0.788 126 P CB 1.236 32.936 31.700 -0.001 0.000 0.949 127 G N 0.373 109.202 108.800 0.049 0.000 4.172 127 G HA2 -0.193 3.767 3.960 0.000 0.000 0.204 127 G HA3 -0.193 3.767 3.960 0.000 0.000 0.204 127 G C 1.116 176.093 174.900 0.129 0.000 1.256 127 G CA 0.444 45.598 45.100 0.090 0.000 0.886 127 G HN 0.608 nan 8.290 nan 0.000 0.344 128 H N 1.914 120.997 119.070 0.021 0.000 2.321 128 H HA 0.210 4.766 4.556 0.000 0.000 0.300 128 H C 1.563 176.911 175.328 0.034 0.000 1.087 128 H CA 3.085 59.146 56.048 0.022 0.000 1.319 128 H CB -0.016 29.720 29.762 -0.044 0.000 1.379 128 H HN 0.693 nan 8.280 nan 0.000 0.501 129 T N -4.309 110.202 114.554 -0.072 0.000 2.864 129 T HA 0.628 4.978 4.350 0.000 0.000 0.289 129 T C 1.175 175.868 174.700 -0.011 0.000 1.082 129 T CA -0.439 61.616 62.100 -0.074 0.000 1.009 129 T CB 1.265 70.100 68.868 -0.054 0.000 1.234 129 T HN 0.227 nan 8.240 nan 0.000 0.526 130 A N -0.099 122.715 122.820 -0.010 0.000 2.067 130 A HA 0.335 4.655 4.320 0.000 0.000 0.219 130 A C 1.997 179.579 177.584 -0.003 0.000 1.158 130 A CA 1.301 53.335 52.037 -0.006 0.000 0.661 130 A CB -1.116 17.877 19.000 -0.012 0.000 0.801 130 A HN 1.199 nan 8.150 nan 0.000 0.452 131 G N -1.709 107.097 108.800 0.010 0.000 3.277 131 G HA2 0.277 4.237 3.960 0.000 0.000 0.243 131 G HA3 0.277 4.237 3.960 0.000 0.000 0.243 131 G C 0.257 175.180 174.900 0.037 0.000 1.107 131 G CA 0.025 45.136 45.100 0.019 0.000 0.771 131 G HN 0.383 nan 8.290 nan 0.000 0.544 132 C N 1.351 120.668 119.300 0.029 0.000 2.642 132 C HA 0.476 4.936 4.460 0.000 0.000 0.420 132 C C 0.848 175.816 174.990 -0.036 0.000 1.349 132 C CA -0.767 58.258 59.018 0.012 0.000 1.821 132 C CB -0.411 27.308 27.740 -0.035 0.000 2.637 132 C HN 0.395 nan 8.230 nan 0.000 0.605 133 V N 1.604 121.468 119.914 -0.083 0.000 3.040 133 V HA 0.815 4.935 4.120 0.000 0.000 0.312 133 V C -0.335 175.599 176.094 -0.267 0.000 1.115 133 V CA -0.300 61.880 62.300 -0.198 0.000 0.998 133 V CB 1.971 33.610 31.823 -0.307 0.000 1.042 133 V HN 0.749 nan 8.190 nan 0.000 0.433 134 T N 2.439 116.841 114.554 -0.254 0.000 2.797 134 T HA 0.663 5.013 4.350 0.000 0.000 0.279 134 T C -1.285 173.296 174.700 -0.198 0.000 0.991 134 T CA 0.038 62.039 62.100 -0.164 0.000 0.979 134 T CB 0.882 69.708 68.868 -0.070 0.000 0.943 134 T HN 0.606 nan 8.240 nan 0.000 0.444 135 Y N 1.722 122.126 120.300 0.173 0.000 2.326 135 Y HA 0.540 5.090 4.550 0.000 0.000 0.337 135 Y C 0.087 176.112 175.900 0.208 0.000 1.023 135 Y CA -0.947 57.269 58.100 0.193 0.000 1.143 135 Y CB 0.920 39.517 38.460 0.229 0.000 1.183 135 Y HN 0.263 nan 8.280 nan 0.000 0.485 136 V N 2.994 123.061 119.914 0.255 0.000 2.487 136 V HA 0.353 4.473 4.120 0.000 0.000 0.298 136 V C 0.046 176.180 176.094 0.066 0.000 1.028 136 V CA -1.245 61.117 62.300 0.105 0.000 0.860 136 V CB 1.744 33.584 31.823 0.029 0.000 0.991 136 V HN 0.884 nan 8.190 nan 0.000 0.427 137 T N 2.010 116.567 114.554 0.005 0.000 2.855 137 T HA 0.380 4.730 4.350 0.000 0.000 0.314 137 T C 0.796 175.367 174.700 -0.215 0.000 1.077 137 T CA 0.146 62.184 62.100 -0.103 0.000 1.095 137 T CB 0.884 69.693 68.868 -0.099 0.000 0.987 137 T HN 1.090 nan 8.240 nan 0.000 0.546 138 G N -0.099 108.390 108.800 -0.518 0.000 2.554 138 G HA2 0.153 4.113 3.960 0.000 0.000 0.238 138 G HA3 0.153 4.113 3.960 0.000 0.000 0.238 138 G C 0.499 175.275 174.900 -0.207 0.000 1.259 138 G CA -0.466 44.240 45.100 -0.657 0.000 0.843 138 G HN 0.962 nan 8.290 nan 0.000 0.582 139 E N 0.923 121.129 120.200 0.009 0.000 2.299 139 E HA 0.024 4.374 4.350 0.000 0.000 0.193 139 E C 1.725 178.366 176.600 0.068 0.000 0.998 139 E CA 0.166 56.589 56.400 0.038 0.000 0.851 139 E CB -0.165 29.577 29.700 0.070 0.000 0.795 139 E HN 0.588 nan 8.360 nan 0.000 0.492 140 G N 0.415 109.314 108.800 0.166 0.000 2.368 140 G HA2 0.020 3.980 3.960 0.000 0.000 0.233 140 G HA3 0.020 3.980 3.960 0.000 0.000 0.233 140 G C 0.873 175.818 174.900 0.075 0.000 1.267 140 G CA 0.302 45.500 45.100 0.164 0.000 0.873 140 G HN 0.250 nan 8.290 nan 0.000 0.539 141 A N 1.484 124.340 122.820 0.060 0.000 2.024 141 A HA -0.099 4.221 4.320 0.000 0.000 0.220 141 A C 1.984 179.584 177.584 0.028 0.000 1.164 141 A CA 1.988 54.045 52.037 0.033 0.000 0.643 141 A CB -0.147 18.870 19.000 0.028 0.000 0.806 141 A HN 0.746 nan 8.150 nan 0.000 0.451 142 D N -1.026 119.402 120.400 0.046 0.000 2.340 142 D HA -0.004 4.636 4.640 0.000 0.000 0.220 142 D C 0.366 176.680 176.300 0.024 0.000 1.039 142 D CA 0.081 54.105 54.000 0.040 0.000 0.866 142 D CB -0.129 40.707 40.800 0.060 0.000 0.913 142 D HN 0.316 nan 8.370 nan 0.000 0.523 143 Q N 0.775 120.575 119.800 -0.002 0.000 2.185 143 Q HA 0.397 4.737 4.340 0.000 0.000 0.225 143 Q C -2.319 173.646 176.000 -0.059 0.000 0.983 143 Q CA -1.986 53.782 55.803 -0.058 0.000 0.950 143 Q CB 0.066 28.714 28.738 -0.150 0.000 1.176 143 Q HN 0.038 nan 8.270 nan 0.000 0.510 144 P HA -0.019 nan 4.420 nan 0.000 0.264 144 P C -0.721 176.534 177.300 -0.075 0.000 1.183 144 P CA 0.497 63.553 63.100 -0.072 0.000 0.763 144 P CB 0.484 32.128 31.700 -0.094 0.000 0.807 145 Q N 2.875 122.638 119.800 -0.061 0.000 2.304 145 Q HA 0.382 4.722 4.340 0.000 0.000 0.270 145 Q C -2.051 173.913 176.000 -0.060 0.000 1.035 145 Q CA -1.660 54.107 55.803 -0.060 0.000 0.781 145 Q CB 1.323 30.036 28.738 -0.042 0.000 1.261 145 Q HN 0.426 nan 8.270 nan 0.000 0.444 146 P HA 0.268 nan 4.420 nan 0.000 0.272 146 P C -0.284 176.950 177.300 -0.109 0.000 1.240 146 P CA -0.411 62.636 63.100 -0.088 0.000 0.791 146 P CB 1.188 32.829 31.700 -0.098 0.000 0.978 147 R N 0.315 120.748 120.500 -0.112 0.000 2.738 147 R HA 0.385 4.725 4.340 0.000 0.000 0.268 147 R C 0.240 176.433 176.300 -0.178 0.000 1.062 147 R CA 0.032 56.053 56.100 -0.131 0.000 1.158 147 R CB 0.111 30.345 30.300 -0.110 0.000 1.046 147 R HN 0.507 nan 8.270 nan 0.000 0.493 148 M N 1.016 120.483 119.600 -0.221 0.000 2.326 148 M HA 0.427 4.907 4.480 0.000 0.000 0.306 148 M C -0.927 175.096 176.300 -0.463 0.000 1.054 148 M CA -0.618 54.458 55.300 -0.373 0.000 0.922 148 M CB 2.519 34.836 32.600 -0.471 0.000 1.632 148 M HN 0.597 nan 8.290 nan 0.000 0.436 149 A N 2.967 125.481 122.820 -0.510 0.000 2.304 149 A HA 0.825 5.145 4.320 0.000 0.000 0.314 149 A C -1.360 175.917 177.584 -0.512 0.000 1.187 149 A CA -0.500 51.310 52.037 -0.378 0.000 0.810 149 A CB 0.297 19.183 19.000 -0.190 0.000 1.183 149 A HN 0.724 nan 8.150 nan 0.000 0.487 150 F N 2.394 122.369 119.950 0.041 0.000 2.335 150 F HA 0.283 4.810 4.527 -0.000 0.000 0.365 150 F C 1.617 177.481 175.800 0.106 0.000 1.122 150 F CA -0.004 58.031 58.000 0.057 0.000 1.151 150 F CB 1.261 40.318 39.000 0.096 0.000 1.282 150 F HN 0.616 nan 8.300 nan 0.000 0.513 151 T N -0.513 114.146 114.554 0.174 0.000 3.086 151 T HA 0.445 4.795 4.350 0.000 0.000 0.250 151 T C 1.370 176.154 174.700 0.141 0.000 1.074 151 T CA 0.138 62.297 62.100 0.098 0.000 0.988 151 T CB -0.358 68.528 68.868 0.030 0.000 0.988 151 T HN 0.851 nan 8.240 nan 0.000 0.530 152 G N 2.252 111.218 108.800 0.277 0.000 2.583 152 G HA2 -0.301 3.659 3.960 0.000 0.000 0.292 152 G HA3 -0.301 3.659 3.960 0.000 0.000 0.292 152 G C 0.083 175.114 174.900 0.218 0.000 1.203 152 G CA 0.407 45.699 45.100 0.320 0.000 0.987 152 G HN 0.438 nan 8.290 nan 0.000 0.554 153 D N 1.213 121.607 120.400 -0.010 0.000 2.402 153 D HA 0.494 5.134 4.640 0.000 0.000 0.216 153 D C 2.126 178.307 176.300 -0.198 0.000 1.128 153 D CA 1.006 54.918 54.000 -0.147 0.000 0.833 153 D CB 0.177 40.619 40.800 -0.596 0.000 0.971 153 D HN 0.655 nan 8.370 nan 0.000 0.503 154 A N -0.078 122.683 122.820 -0.098 0.000 1.872 154 A HA 0.024 4.344 4.320 0.000 0.000 0.214 154 A C 1.096 178.659 177.584 -0.036 0.000 1.187 154 A CA 0.843 52.846 52.037 -0.057 0.000 0.614 154 A CB 0.297 19.257 19.000 -0.067 0.000 0.826 154 A HN 0.083 nan 8.150 nan 0.000 0.442 155 V N 0.763 120.666 119.914 -0.018 0.000 2.531 155 V HA 0.466 4.586 4.120 0.000 0.000 0.301 155 V C -0.453 175.686 176.094 0.075 0.000 1.034 155 V CA -0.434 61.869 62.300 0.005 0.000 0.865 155 V CB 1.449 33.248 31.823 -0.040 0.000 0.995 155 V HN 0.396 nan 8.190 nan 0.000 0.424 156 L N 4.047 125.339 121.223 0.115 0.000 2.331 156 L HA 0.619 4.959 4.340 0.000 0.000 0.268 156 L C -0.219 176.744 176.870 0.155 0.000 1.015 156 L CA -1.005 53.936 54.840 0.168 0.000 0.807 156 L CB 1.946 44.132 42.059 0.211 0.000 1.293 156 L HN 0.440 nan 8.230 nan 0.000 0.451 157 I N 2.740 123.419 120.570 0.180 0.000 2.483 157 I HA 0.034 4.204 4.170 0.000 0.000 0.291 157 I C 0.163 176.382 176.117 0.170 0.000 1.112 157 I CA 0.095 61.478 61.300 0.137 0.000 1.350 157 I CB -0.167 37.925 38.000 0.154 0.000 1.419 157 I HN 0.586 nan 8.210 nan 0.000 0.523 158 R N 3.419 123.992 120.500 0.122 0.000 3.651 158 R HA -0.163 4.177 4.340 0.000 0.000 0.292 158 R C 0.037 176.445 176.300 0.179 0.000 1.161 158 R CA 0.693 56.880 56.100 0.145 0.000 0.787 158 R CB -2.402 27.984 30.300 0.143 0.000 1.249 158 R HN 0.987 nan 8.270 nan 0.000 0.476 159 G N -1.549 107.360 108.800 0.182 0.000 2.588 159 G HA2 0.614 4.574 3.960 0.000 0.000 0.281 159 G HA3 0.614 4.574 3.960 0.000 0.000 0.281 159 G C -0.833 174.179 174.900 0.186 0.000 1.223 159 G CA -0.010 45.207 45.100 0.194 0.000 0.871 159 G HN 0.823 nan 8.290 nan 0.000 0.492 160 C N -1.711 117.701 119.300 0.187 0.000 3.292 160 C HA 0.839 5.299 4.460 0.000 0.000 0.338 160 C C 0.604 175.672 174.990 0.129 0.000 1.323 160 C CA -0.048 59.066 59.018 0.159 0.000 1.232 160 C CB 1.164 29.034 27.740 0.216 0.000 1.517 160 C HN 1.896 nan 8.230 nan 0.000 0.470 161 G N 1.189 110.012 108.800 0.038 0.000 2.569 161 G HA2 0.522 4.482 3.960 0.000 0.000 0.249 161 G HA3 0.522 4.482 3.960 0.000 0.000 0.249 161 G C 0.151 175.156 174.900 0.176 0.000 1.216 161 G CA -0.543 44.535 45.100 -0.037 0.000 0.845 161 G HN 1.201 nan 8.290 nan 0.000 0.568 162 R N -0.867 119.780 120.500 0.245 0.000 2.738 162 R HA 0.280 4.620 4.340 0.000 0.000 0.268 162 R C 0.342 176.822 176.300 0.299 0.000 1.062 162 R CA 0.441 56.683 56.100 0.235 0.000 1.158 162 R CB 0.235 30.653 30.300 0.196 0.000 1.046 162 R HN 0.475 nan 8.270 nan 0.000 0.493 163 T N -3.150 111.502 114.554 0.164 0.000 3.145 163 T HA 0.046 4.396 4.350 0.000 0.000 0.281 163 T C 0.230 174.954 174.700 0.041 0.000 1.003 163 T CA -0.252 61.917 62.100 0.116 0.000 0.901 163 T CB 0.072 68.999 68.868 0.097 0.000 1.112 163 T HN 0.752 nan 8.240 nan 0.000 0.535 164 D N 0.203 120.631 120.400 0.047 0.000 2.349 164 D HA 0.187 4.827 4.640 0.000 0.000 0.214 164 D C 0.037 176.126 176.300 -0.352 0.000 1.063 164 D CA -0.319 53.603 54.000 -0.130 0.000 0.847 164 D CB -0.105 40.601 40.800 -0.157 0.000 0.933 164 D HN 0.441 nan 8.370 nan 0.000 0.513 165 F N -0.080 119.826 119.950 -0.074 0.000 2.654 165 F HA 0.352 4.879 4.527 -0.000 0.000 0.334 165 F C 0.695 176.430 175.800 -0.109 0.000 1.078 165 F CA -0.995 56.949 58.000 -0.094 0.000 0.986 165 F CB 1.078 40.000 39.000 -0.131 0.000 1.362 165 F HN -0.299 nan 8.300 nan 0.000 0.498 166 Q N 0.222 120.095 119.800 0.121 0.000 2.494 166 Q HA -0.262 4.078 4.340 0.000 0.000 0.272 166 Q C -0.442 175.553 176.000 -0.008 0.000 1.145 166 Q CA 0.915 56.735 55.803 0.028 0.000 0.943 166 Q CB -1.445 27.273 28.738 -0.035 0.000 1.338 166 Q HN 0.719 nan 8.270 nan 0.000 0.492 167 E N -3.374 116.820 120.200 -0.009 0.000 2.971 167 E HA -0.203 4.147 4.350 0.000 0.000 0.278 167 E C 0.548 177.138 176.600 -0.017 0.000 1.009 167 E CA 1.157 57.546 56.400 -0.018 0.000 0.862 167 E CB -1.694 27.998 29.700 -0.013 0.000 1.436 167 E HN 0.715 nan 8.360 nan 0.000 0.434 168 G N -0.076 108.712 108.800 -0.020 0.000 2.667 168 G HA2 0.398 4.358 3.960 0.000 0.000 0.250 168 G HA3 0.398 4.358 3.960 0.000 0.000 0.250 168 G C -0.268 174.640 174.900 0.013 0.000 1.212 168 G CA 0.369 45.469 45.100 0.001 0.000 0.874 168 G HN 0.429 nan 8.290 nan 0.000 0.561 169 S N -1.273 114.455 115.700 0.047 0.000 2.605 169 S HA 0.365 4.835 4.470 0.000 0.000 0.279 169 S C 0.895 175.564 174.600 0.115 0.000 1.166 169 S CA -0.041 58.191 58.200 0.054 0.000 0.975 169 S CB 1.294 64.519 63.200 0.043 0.000 1.111 169 S HN 0.490 nan 8.310 nan 0.000 0.465 170 S N 3.082 118.853 115.700 0.120 0.000 2.382 170 S HA -0.131 4.339 4.470 0.000 0.000 0.228 170 S C 1.538 176.343 174.600 0.341 0.000 1.027 170 S CA 1.423 59.774 58.200 0.251 0.000 0.991 170 S CB -0.387 62.851 63.200 0.063 0.000 0.823 170 S HN 0.880 nan 8.310 nan 0.000 0.469 171 D N 0.986 121.493 120.400 0.178 0.000 2.104 171 D HA -0.188 4.452 4.640 0.000 0.000 0.194 171 D C 2.089 178.482 176.300 0.153 0.000 0.994 171 D CA 1.311 55.396 54.000 0.142 0.000 0.830 171 D CB -0.146 40.693 40.800 0.064 0.000 0.959 171 D HN 0.473 nan 8.370 nan 0.000 0.452 172 Q N -0.317 119.554 119.800 0.118 0.000 2.079 172 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 172 Q C 2.450 178.507 176.000 0.094 0.000 0.974 172 Q CA 0.834 56.688 55.803 0.086 0.000 0.840 172 Q CB -0.115 28.658 28.738 0.059 0.000 0.898 172 Q HN 0.223 nan 8.270 nan 0.000 0.430 173 L N -0.037 121.274 121.223 0.147 0.000 2.046 173 L HA -0.191 4.149 4.340 0.000 0.000 0.208 173 L C 2.071 178.953 176.870 0.021 0.000 1.077 173 L CA 1.906 56.816 54.840 0.117 0.000 0.747 173 L CB -0.943 41.260 42.059 0.239 0.000 0.896 173 L HN 0.341 nan 8.230 nan 0.000 0.432 174 Y N 0.407 120.646 120.300 -0.100 0.000 2.128 174 Y HA -0.258 4.292 4.550 0.000 0.000 0.284 174 Y C 2.506 178.335 175.900 -0.117 0.000 1.154 174 Y CA 2.171 60.099 58.100 -0.286 0.000 1.149 174 Y CB -0.012 38.279 38.460 -0.281 0.000 0.976 174 Y HN 0.294 nan 8.280 nan 0.000 0.505 175 E N -0.448 119.814 120.200 0.104 0.000 2.077 175 E HA -0.177 4.173 4.350 0.000 0.000 0.193 175 E C 2.403 178.976 176.600 -0.045 0.000 0.989 175 E CA 1.389 57.815 56.400 0.044 0.000 0.800 175 E CB -0.483 29.255 29.700 0.063 0.000 0.746 175 E HN 0.407 nan 8.360 nan 0.000 0.452 176 S N 0.535 116.198 115.700 -0.062 0.000 2.356 176 S HA -0.107 4.363 4.470 0.000 0.000 0.223 176 S C 2.271 176.752 174.600 -0.198 0.000 1.032 176 S CA 1.046 59.187 58.200 -0.099 0.000 1.005 176 S CB -0.174 62.980 63.200 -0.076 0.000 0.867 176 S HN 0.048 nan 8.310 nan 0.000 0.449 177 V N 1.547 121.271 119.914 -0.317 0.000 2.295 177 V HA -0.179 3.941 4.120 0.000 0.000 0.246 177 V C 2.157 177.812 176.094 -0.732 0.000 1.049 177 V CA 1.631 63.569 62.300 -0.602 0.000 1.024 177 V CB -0.693 30.631 31.823 -0.831 0.000 0.648 177 V HN 0.583 nan 8.190 nan 0.000 0.447 178 H N 0.028 118.737 119.070 -0.602 0.000 2.462 178 H HA -0.058 4.498 4.556 0.000 0.000 0.292 178 H C 2.519 177.743 175.328 -0.173 0.000 1.049 178 H CA 1.734 57.547 56.048 -0.391 0.000 1.334 178 H CB 0.150 29.679 29.762 -0.389 0.000 1.404 178 H HN 0.618 nan 8.280 nan 0.000 0.544 179 S N -0.104 115.557 115.700 -0.065 0.000 2.439 179 S HA -0.023 4.447 4.470 0.000 0.000 0.224 179 S C 1.730 176.299 174.600 -0.051 0.000 1.029 179 S CA 0.318 58.498 58.200 -0.032 0.000 0.946 179 S CB 0.343 63.531 63.200 -0.019 0.000 0.797 179 S HN 0.226 nan 8.310 nan 0.000 0.504 180 Q N -0.220 119.521 119.800 -0.097 0.000 2.378 180 Q HA 0.397 4.737 4.340 0.000 0.000 0.229 180 Q C 1.574 177.520 176.000 -0.090 0.000 0.882 180 Q CA 0.230 55.985 55.803 -0.081 0.000 0.936 180 Q CB 0.306 28.993 28.738 -0.084 0.000 1.092 180 Q HN 0.474 nan 8.270 nan 0.000 0.535 181 I N -0.917 119.565 120.570 -0.146 0.000 3.136 181 I HA 0.011 4.181 4.170 0.000 0.000 0.262 181 I C 1.400 177.542 176.117 0.043 0.000 1.132 181 I CA 0.534 61.766 61.300 -0.114 0.000 1.450 181 I CB -0.699 37.152 38.000 -0.249 0.000 1.315 181 I HN -0.014 nan 8.210 nan 0.000 0.460 182 F N 2.142 121.961 119.950 -0.219 0.000 2.771 182 F HA -0.028 4.499 4.527 -0.000 0.000 0.299 182 F C 2.323 178.035 175.800 -0.147 0.000 1.177 182 F CA 0.827 58.690 58.000 -0.228 0.000 1.450 182 F CB -1.650 37.126 39.000 -0.373 0.000 1.114 182 F HN 0.176 nan 8.300 nan 0.000 0.587 183 T N -2.961 111.628 114.554 0.058 0.000 3.107 183 T HA 0.236 4.586 4.350 0.000 0.000 0.249 183 T C 0.743 175.441 174.700 -0.003 0.000 1.096 183 T CA 0.082 62.193 62.100 0.017 0.000 1.012 183 T CB -0.235 68.636 68.868 0.006 0.000 0.977 183 T HN -0.033 nan 8.240 nan 0.000 0.527 184 L N 1.534 122.754 121.223 -0.006 0.000 2.456 184 L HA 0.439 4.779 4.340 0.000 0.000 0.257 184 L C -2.131 174.714 176.870 -0.041 0.000 1.162 184 L CA -2.724 52.100 54.840 -0.027 0.000 0.808 184 L CB 0.306 42.342 42.059 -0.038 0.000 1.136 184 L HN -0.075 nan 8.230 nan 0.000 0.466 185 P HA 0.013 nan 4.420 nan 0.000 0.267 185 P C -0.149 177.104 177.300 -0.078 0.000 1.200 185 P CA -0.001 63.063 63.100 -0.059 0.000 0.772 185 P CB 0.459 32.125 31.700 -0.056 0.000 0.855 186 K N 1.510 121.858 120.400 -0.087 0.000 2.209 186 K HA -0.141 4.179 4.320 0.000 0.000 0.204 186 K C 1.014 177.548 176.600 -0.109 0.000 1.048 186 K CA 1.535 57.757 56.287 -0.109 0.000 0.940 186 K CB -0.216 32.214 32.500 -0.116 0.000 0.729 186 K HN 0.615 nan 8.250 nan 0.000 0.451 187 D N -0.150 120.192 120.400 -0.097 0.000 2.349 187 D HA -0.051 4.589 4.640 0.000 0.000 0.224 187 D C 0.075 176.304 176.300 -0.119 0.000 1.029 187 D CA 0.191 54.130 54.000 -0.101 0.000 0.879 187 D CB -0.423 40.327 40.800 -0.083 0.000 0.906 187 D HN -0.217 nan 8.370 nan 0.000 0.528 188 T N 1.578 116.059 114.554 -0.121 0.000 2.908 188 T HA 0.133 4.483 4.350 0.000 0.000 0.301 188 T C 0.616 175.200 174.700 -0.193 0.000 1.019 188 T CA -0.186 61.827 62.100 -0.144 0.000 1.152 188 T CB 0.577 69.369 68.868 -0.126 0.000 0.966 188 T HN 0.098 nan 8.240 nan 0.000 0.540 189 L N 4.080 125.154 121.223 -0.248 0.000 2.380 189 L HA 0.365 4.705 4.340 0.000 0.000 0.273 189 L C 0.292 176.894 176.870 -0.446 0.000 1.138 189 L CA -0.651 53.961 54.840 -0.380 0.000 0.832 189 L CB 0.403 42.194 42.059 -0.447 0.000 1.124 189 L HN 0.415 nan 8.230 nan 0.000 0.454 190 I N 3.332 123.616 120.570 -0.476 0.000 2.339 190 I HA 0.219 4.389 4.170 0.000 0.000 0.290 190 I C -0.785 175.035 176.117 -0.495 0.000 0.994 190 I CA -0.317 60.757 61.300 -0.377 0.000 1.191 190 I CB 1.000 38.884 38.000 -0.194 0.000 1.343 190 I HN 0.421 nan 8.210 nan 0.000 0.458 191 Y N 7.885 128.015 120.300 -0.284 0.000 2.464 191 Y HA 0.382 4.932 4.550 0.000 0.000 0.326 191 Y C -2.134 173.796 175.900 0.050 0.000 0.969 191 Y CA -2.259 55.725 58.100 -0.192 0.000 1.270 191 Y CB 1.449 39.575 38.460 -0.558 0.000 1.103 191 Y HN 0.396 nan 8.280 nan 0.000 0.491 192 P HA 0.260 nan 4.420 nan 0.000 0.281 192 P C 0.018 177.694 177.300 0.628 0.000 1.281 192 P CA -0.304 63.046 63.100 0.417 0.000 0.811 192 P CB 1.820 33.731 31.700 0.351 0.000 1.154 193 A N 0.004 123.109 122.820 0.475 0.000 2.123 193 A HA 0.045 4.365 4.320 0.000 0.000 0.214 193 A C 0.277 177.761 177.584 -0.166 0.000 1.152 193 A CA 1.233 53.447 52.037 0.296 0.000 0.728 193 A CB -0.938 18.259 19.000 0.329 0.000 0.814 193 A HN 0.695 nan 8.150 nan 0.000 0.464 194 H N -2.214 117.022 119.070 0.277 0.000 3.016 194 H HA 0.607 5.163 4.556 0.000 0.000 0.362 194 H C -1.480 173.785 175.328 -0.104 0.000 1.233 194 H CA -0.768 55.234 56.048 -0.076 0.000 1.124 194 H CB 1.673 31.340 29.762 -0.157 0.000 1.850 194 H HN 0.220 nan 8.280 nan 0.000 0.549 195 D N 0.836 121.061 120.400 -0.292 0.000 2.837 195 D HA 0.091 4.731 4.640 0.000 0.000 0.220 195 D C -0.924 175.124 176.300 -0.420 0.000 1.236 195 D CA -0.327 53.553 54.000 -0.199 0.000 0.838 195 D CB 1.515 42.453 40.800 0.231 0.000 1.647 195 D HN 0.589 nan 8.370 nan 0.000 0.486 196 Y N 1.291 121.675 120.300 0.140 0.000 2.500 196 Y HA 0.296 4.846 4.550 0.000 0.000 0.246 196 Y C 1.648 177.552 175.900 0.007 0.000 1.146 196 Y CA -0.107 58.042 58.100 0.082 0.000 1.230 196 Y CB 0.841 39.344 38.460 0.072 0.000 1.214 196 Y HN 0.155 nan 8.280 nan 0.000 0.526 197 K N -0.419 120.000 120.400 0.032 0.000 2.374 197 K HA 0.350 4.670 4.320 0.000 0.000 0.202 197 K C 1.103 177.463 176.600 -0.400 0.000 1.040 197 K CA 0.529 56.705 56.287 -0.184 0.000 1.085 197 K CB 0.930 33.264 32.500 -0.276 0.000 0.873 197 K HN 0.253 nan 8.250 nan 0.000 0.539 198 G N 1.392 110.041 108.800 -0.253 0.000 2.141 198 G HA2 -0.231 3.729 3.960 0.000 0.000 0.242 198 G HA3 -0.231 3.729 3.960 0.000 0.000 0.242 198 G C -0.221 174.589 174.900 -0.149 0.000 0.982 198 G CA -0.336 44.618 45.100 -0.243 0.000 0.662 198 G HN 0.101 nan 8.290 nan 0.000 0.527 199 F N 0.173 120.159 119.950 0.059 0.000 2.403 199 F HA 0.660 5.187 4.527 0.000 0.000 0.326 199 F C 1.402 177.293 175.800 0.151 0.000 1.081 199 F CA -0.907 57.137 58.000 0.074 0.000 1.041 199 F CB 1.255 40.296 39.000 0.069 0.000 1.234 199 F HN 0.081 nan 8.300 nan 0.000 0.503 200 E N -0.144 120.226 120.200 0.284 0.000 2.500 200 E HA 0.252 4.602 4.350 0.000 0.000 0.217 200 E C -0.901 175.685 176.600 -0.024 0.000 0.848 200 E CA 0.207 56.657 56.400 0.083 0.000 1.217 200 E CB 1.931 31.654 29.700 0.038 0.000 1.217 200 E HN 0.254 nan 8.360 nan 0.000 0.573 201 V N -0.334 119.543 119.914 -0.061 0.000 3.178 201 V HA 0.565 4.685 4.120 0.000 0.000 0.302 201 V C -1.380 174.563 176.094 -0.252 0.000 1.262 201 V CA -0.429 61.691 62.300 -0.300 0.000 1.030 201 V CB 2.286 33.858 31.823 -0.419 0.000 1.074 201 V HN 0.085 nan 8.190 nan 0.000 0.438 202 S N 1.551 117.064 115.700 -0.312 0.000 2.911 202 S HA 0.900 5.370 4.470 0.000 0.000 0.319 202 S C -0.603 173.842 174.600 -0.258 0.000 1.154 202 S CA 0.244 58.300 58.200 -0.241 0.000 0.857 202 S CB 2.133 65.235 63.200 -0.163 0.000 1.279 202 S HN 1.506 nan 8.310 nan 0.000 0.593 203 T N -1.371 113.070 114.554 -0.188 0.000 2.901 203 T HA 0.566 4.916 4.350 0.000 0.000 0.293 203 T C 0.929 175.546 174.700 -0.138 0.000 1.084 203 T CA -0.502 61.492 62.100 -0.177 0.000 1.008 203 T CB 0.840 69.614 68.868 -0.157 0.000 1.170 203 T HN 0.278 nan 8.240 nan 0.000 0.509 204 V N 1.737 121.573 119.914 -0.129 0.000 2.287 204 V HA -0.046 4.074 4.120 0.000 0.000 0.248 204 V C 2.881 178.847 176.094 -0.213 0.000 1.053 204 V CA 2.703 64.935 62.300 -0.113 0.000 1.027 204 V CB -1.370 30.404 31.823 -0.082 0.000 0.646 204 V HN 1.115 nan 8.190 nan 0.000 0.447 205 G N -0.969 107.719 108.800 -0.187 0.000 2.422 205 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 205 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 205 G C 1.486 176.265 174.900 -0.202 0.000 1.146 205 G CA 0.878 45.855 45.100 -0.206 0.000 0.769 205 G HN 0.573 nan 8.290 nan 0.000 0.547 206 E N 0.097 120.217 120.200 -0.133 0.000 2.072 206 E HA -0.088 4.262 4.350 0.000 0.000 0.191 206 E C 2.504 179.062 176.600 -0.070 0.000 0.985 206 E CA 0.809 57.183 56.400 -0.042 0.000 0.801 206 E CB 0.018 29.696 29.700 -0.036 0.000 0.750 206 E HN 0.319 nan 8.360 nan 0.000 0.452 207 E N 0.332 120.460 120.200 -0.120 0.000 2.150 207 E HA -0.126 4.224 4.350 0.000 0.000 0.193 207 E C 1.974 178.401 176.600 -0.289 0.000 0.985 207 E CA 0.871 57.221 56.400 -0.084 0.000 0.814 207 E CB -0.125 29.620 29.700 0.075 0.000 0.752 207 E HN 0.364 nan 8.360 nan 0.000 0.466 208 M N 0.185 119.425 119.600 -0.600 0.000 2.374 208 M HA -0.145 4.335 4.480 0.000 0.000 0.264 208 M C 2.309 178.347 176.300 -0.437 0.000 1.067 208 M CA 1.200 56.018 55.300 -0.803 0.000 1.103 208 M CB -0.025 32.061 32.600 -0.856 0.000 1.402 208 M HN 0.033 nan 8.290 nan 0.000 0.444 209 Q N -0.833 118.727 119.800 -0.400 0.000 2.259 209 Q HA -0.067 4.273 4.340 0.000 0.000 0.201 209 Q C 1.232 176.920 176.000 -0.520 0.000 0.938 209 Q CA 0.762 56.262 55.803 -0.505 0.000 0.872 209 Q CB 0.549 28.853 28.738 -0.723 0.000 0.971 209 Q HN 0.565 nan 8.270 nan 0.000 0.494 210 H N -1.007 118.019 119.070 -0.074 0.000 3.170 210 H HA 0.169 4.725 4.556 0.000 0.000 0.264 210 H C -0.019 175.317 175.328 0.013 0.000 1.113 210 H CA -0.232 55.798 56.048 -0.029 0.000 1.194 210 H CB 0.389 30.124 29.762 -0.045 0.000 1.553 210 H HN 0.147 nan 8.280 nan 0.000 0.538 211 N N 4.274 123.041 118.700 0.111 0.000 2.438 211 N HA -0.021 4.719 4.740 0.000 0.000 0.267 211 N C -1.604 174.003 175.510 0.163 0.000 1.222 211 N CA -1.034 52.105 53.050 0.148 0.000 0.930 211 N CB 1.615 40.210 38.487 0.180 0.000 1.083 211 N HN 0.085 nan 8.380 nan 0.000 0.476 212 P HA -0.058 nan 4.420 nan 0.000 0.228 212 P C 0.466 177.886 177.300 0.199 0.000 1.151 212 P CA 1.128 64.325 63.100 0.161 0.000 0.770 212 P CB 0.547 32.333 31.700 0.142 0.000 0.786 213 R N -1.093 119.564 120.500 0.262 0.000 2.144 213 R HA 0.284 4.624 4.340 0.000 0.000 0.195 213 R C 2.302 178.896 176.300 0.489 0.000 1.077 213 R CA 0.075 56.415 56.100 0.399 0.000 1.120 213 R CB -0.550 30.033 30.300 0.471 0.000 1.060 213 R HN 0.093 nan 8.270 nan 0.000 0.520 214 L N 1.535 122.959 121.223 0.335 0.000 2.552 214 L HA 0.003 4.343 4.340 0.000 0.000 0.227 214 L C 1.926 179.010 176.870 0.356 0.000 1.146 214 L CA 0.968 55.931 54.840 0.204 0.000 0.858 214 L CB -0.156 41.919 42.059 0.026 0.000 0.969 214 L HN 0.350 nan 8.230 nan 0.000 0.451 215 T N -4.257 110.474 114.554 0.295 0.000 3.113 215 T HA 0.048 4.398 4.350 0.000 0.000 0.256 215 T C 1.013 175.862 174.700 0.247 0.000 1.131 215 T CA -0.064 62.175 62.100 0.233 0.000 1.074 215 T CB 0.032 68.964 68.868 0.107 0.000 0.944 215 T HN -0.086 nan 8.240 nan 0.000 0.516 216 K N 3.054 123.633 120.400 0.300 0.000 2.120 216 K HA 0.287 4.607 4.320 0.000 0.000 0.245 216 K C 0.159 176.914 176.600 0.259 0.000 1.024 216 K CA -0.479 55.955 56.287 0.245 0.000 0.906 216 K CB 0.407 33.058 32.500 0.252 0.000 1.051 216 K HN 0.624 nan 8.250 nan 0.000 0.491 217 D N -0.752 119.721 120.400 0.121 0.000 2.361 217 D HA 0.001 4.641 4.640 0.000 0.000 0.239 217 D C 0.940 177.104 176.300 -0.226 0.000 1.200 217 D CA -0.324 53.681 54.000 0.007 0.000 0.915 217 D CB 0.791 41.580 40.800 -0.019 0.000 1.170 217 D HN 0.409 nan 8.370 nan 0.000 0.444 218 K N -0.279 119.764 120.400 -0.596 0.000 2.063 218 K HA -0.215 4.105 4.320 0.000 0.000 0.208 218 K C 1.536 177.925 176.600 -0.352 0.000 1.048 218 K CA 1.175 56.846 56.287 -1.028 0.000 0.928 218 K CB 0.064 32.033 32.500 -0.885 0.000 0.713 218 K HN 0.412 nan 8.250 nan 0.000 0.442 219 E N 0.014 120.098 120.200 -0.192 0.000 2.106 219 E HA -0.105 4.245 4.350 0.000 0.000 0.192 219 E C 2.048 178.618 176.600 -0.049 0.000 0.984 219 E CA 1.353 57.696 56.400 -0.095 0.000 0.806 219 E CB -0.388 29.271 29.700 -0.069 0.000 0.750 219 E HN 0.357 nan 8.360 nan 0.000 0.458 220 T N 1.434 115.973 114.554 -0.024 0.000 2.746 220 T HA -0.136 4.214 4.350 0.000 0.000 0.267 220 T C 1.619 176.351 174.700 0.053 0.000 1.039 220 T CA 1.088 63.199 62.100 0.018 0.000 1.142 220 T CB -0.455 68.441 68.868 0.046 0.000 0.866 220 T HN 0.142 nan 8.240 nan 0.000 0.444 221 F N 2.316 122.232 119.950 -0.056 0.000 2.065 221 F HA -0.146 4.381 4.527 0.000 0.000 0.298 221 F C 2.147 177.943 175.800 -0.006 0.000 1.112 221 F CA 1.439 59.443 58.000 0.006 0.000 1.212 221 F CB -0.261 38.765 39.000 0.042 0.000 0.975 221 F HN -0.005 nan 8.300 nan 0.000 0.476 222 K N -0.580 119.775 120.400 -0.075 0.000 2.063 222 K HA -0.164 4.156 4.320 0.000 0.000 0.208 222 K C 2.000 178.499 176.600 -0.168 0.000 1.048 222 K CA 2.041 58.236 56.287 -0.152 0.000 0.928 222 K CB -0.609 31.865 32.500 -0.043 0.000 0.713 222 K HN 0.287 nan 8.250 nan 0.000 0.442 223 T N 1.500 115.988 114.554 -0.110 0.000 2.737 223 T HA -0.073 4.277 4.350 0.000 0.000 0.265 223 T C 1.899 176.535 174.700 -0.105 0.000 1.038 223 T CA 1.078 63.127 62.100 -0.085 0.000 1.144 223 T CB -0.189 68.650 68.868 -0.048 0.000 0.866 223 T HN 0.119 nan 8.240 nan 0.000 0.434 224 I N 1.023 121.520 120.570 -0.122 0.000 2.151 224 I HA -0.217 3.953 4.170 0.000 0.000 0.243 224 I C 2.477 178.494 176.117 -0.167 0.000 1.080 224 I CA 1.132 62.364 61.300 -0.114 0.000 1.339 224 I CB -0.333 37.616 38.000 -0.084 0.000 1.039 224 I HN 0.216 nan 8.210 nan 0.000 0.409 225 M N 0.249 119.661 119.600 -0.313 0.000 2.213 225 M HA -0.130 4.350 4.480 0.000 0.000 0.263 225 M C 2.579 178.791 176.300 -0.147 0.000 1.062 225 M CA 1.798 56.932 55.300 -0.276 0.000 1.105 225 M CB -1.437 30.898 32.600 -0.443 0.000 1.385 225 M HN 0.398 nan 8.290 nan 0.000 0.417 226 S N -0.165 115.457 115.700 -0.131 0.000 2.481 226 S HA -0.018 4.452 4.470 0.000 0.000 0.231 226 S C 1.220 175.786 174.600 -0.055 0.000 0.996 226 S CA 0.714 58.865 58.200 -0.081 0.000 0.942 226 S CB -0.268 62.889 63.200 -0.072 0.000 0.768 226 S HN 0.425 nan 8.310 nan 0.000 0.520 227 N N 0.651 119.318 118.700 -0.055 0.000 2.234 227 N HA 0.376 5.116 4.740 0.000 0.000 0.227 227 N C 0.920 176.418 175.510 -0.021 0.000 1.151 227 N CA -0.047 52.984 53.050 -0.032 0.000 0.865 227 N CB 0.232 38.702 38.487 -0.029 0.000 1.066 227 N HN 0.361 nan 8.380 nan 0.000 0.515 228 L N 0.208 121.417 121.223 -0.023 0.000 2.131 228 L HA -0.087 4.253 4.340 0.000 0.000 0.210 228 L C 0.356 177.228 176.870 0.003 0.000 1.092 228 L CA 0.591 55.426 54.840 -0.008 0.000 0.759 228 L CB -0.349 41.707 42.059 -0.004 0.000 0.903 228 L HN 0.200 nan 8.230 nan 0.000 0.435 229 N N 0.313 119.017 118.700 0.008 0.000 2.771 229 N HA -0.176 4.564 4.740 0.000 0.000 0.249 229 N C -0.762 174.760 175.510 0.021 0.000 1.069 229 N CA 0.395 53.454 53.050 0.016 0.000 0.688 229 N CB -1.354 37.139 38.487 0.010 0.000 0.928 229 N HN 0.206 nan 8.380 nan 0.000 0.551 230 L N 0.224 121.467 121.223 0.033 0.000 2.360 230 L HA 0.505 4.845 4.340 0.000 0.000 0.271 230 L C 1.249 178.154 176.870 0.057 0.000 1.057 230 L CA -0.846 54.011 54.840 0.030 0.000 0.803 230 L CB 1.417 43.492 42.059 0.026 0.000 1.207 230 L HN 0.346 nan 8.230 nan 0.000 0.445 231 S N 0.119 115.844 115.700 0.042 0.000 2.600 231 S HA 0.161 4.631 4.470 0.000 0.000 0.265 231 S C -0.431 174.231 174.600 0.103 0.000 1.325 231 S CA -0.547 57.701 58.200 0.079 0.000 1.002 231 S CB 0.386 63.618 63.200 0.053 0.000 0.921 231 S HN 0.401 nan 8.310 nan 0.000 0.554 232 Y N 2.414 122.734 120.300 0.034 0.000 2.712 232 Y HA 0.233 4.783 4.550 0.000 0.000 0.333 232 Y C -2.257 173.581 175.900 -0.104 0.000 1.225 232 Y CA -1.413 56.695 58.100 0.014 0.000 1.499 232 Y CB -0.022 38.461 38.460 0.037 0.000 1.288 232 Y HN 0.450 nan 8.280 nan 0.000 0.575 233 P HA 0.013 nan 4.420 nan 0.000 0.266 233 P C -0.324 176.853 177.300 -0.204 0.000 1.215 233 P CA -0.007 62.832 63.100 -0.436 0.000 0.763 233 P CB 0.605 31.895 31.700 -0.683 0.000 0.806 234 K N 2.851 123.213 120.400 -0.064 0.000 2.280 234 K HA -0.048 4.272 4.320 0.000 0.000 0.202 234 K C 0.991 177.600 176.600 0.015 0.000 1.047 234 K CA 1.223 57.523 56.287 0.021 0.000 0.942 234 K CB -0.176 32.330 32.500 0.010 0.000 0.739 234 K HN 0.262 nan 8.250 nan 0.000 0.457 235 M N 0.500 120.081 119.600 -0.031 0.000 2.308 235 M HA 0.199 4.679 4.480 0.000 0.000 0.269 235 M C 1.781 178.059 176.300 -0.037 0.000 1.040 235 M CA 0.053 55.342 55.300 -0.019 0.000 1.024 235 M CB 0.028 32.620 32.600 -0.014 0.000 1.465 235 M HN 0.190 nan 8.290 nan 0.000 0.517 236 I N 1.109 121.619 120.570 -0.100 0.000 2.264 236 I HA -0.318 3.852 4.170 0.000 0.000 0.248 236 I C 1.384 177.477 176.117 -0.042 0.000 1.111 236 I CA 1.653 62.868 61.300 -0.141 0.000 1.382 236 I CB 0.086 37.865 38.000 -0.368 0.000 1.060 236 I HN 0.174 nan 8.210 nan 0.000 0.418 237 D N -0.047 120.373 120.400 0.034 0.000 2.218 237 D HA -0.122 4.518 4.640 0.000 0.000 0.204 237 D C 2.154 178.475 176.300 0.035 0.000 0.976 237 D CA 1.070 55.110 54.000 0.066 0.000 0.853 237 D CB 0.068 40.933 40.800 0.109 0.000 0.939 237 D HN 0.301 nan 8.370 nan 0.000 0.481 238 V N 0.634 120.560 119.914 0.020 0.000 2.581 238 V HA 0.050 4.170 4.120 0.000 0.000 0.240 238 V C 2.377 178.473 176.094 0.003 0.000 1.054 238 V CA 1.198 63.506 62.300 0.013 0.000 1.076 238 V CB -0.325 31.506 31.823 0.013 0.000 0.748 238 V HN 0.125 nan 8.190 nan 0.000 0.474 239 A N -0.011 122.803 122.820 -0.011 0.000 1.898 239 A HA -0.106 4.214 4.320 0.000 0.000 0.216 239 A C 2.352 179.920 177.584 -0.026 0.000 1.181 239 A CA 1.847 53.869 52.037 -0.024 0.000 0.620 239 A CB -0.588 18.384 19.000 -0.047 0.000 0.819 239 A HN 0.280 nan 8.150 nan 0.000 0.442 240 V N 0.619 120.517 119.914 -0.026 0.000 2.261 240 V HA -0.154 3.966 4.120 0.000 0.000 0.246 240 V C -0.150 175.943 176.094 -0.001 0.000 1.047 240 V CA 2.523 64.811 62.300 -0.020 0.000 1.015 240 V CB -1.474 30.340 31.823 -0.016 0.000 0.642 240 V HN 0.371 nan 8.190 nan 0.000 0.446 241 P HA -0.162 nan 4.420 nan 0.000 0.216 241 P C 1.631 178.940 177.300 0.016 0.000 1.150 241 P CA 2.064 65.173 63.100 0.015 0.000 0.837 241 P CB -0.142 31.570 31.700 0.019 0.000 0.786 242 A N -0.370 122.457 122.820 0.012 0.000 1.898 242 A HA -0.183 4.137 4.320 0.000 0.000 0.216 242 A C 2.072 179.668 177.584 0.020 0.000 1.181 242 A CA 1.658 53.705 52.037 0.016 0.000 0.620 242 A CB -1.322 17.686 19.000 0.014 0.000 0.819 242 A HN 0.121 nan 8.150 nan 0.000 0.442 243 N N -0.272 118.435 118.700 0.012 0.000 2.331 243 N HA -0.062 4.678 4.740 0.000 0.000 0.180 243 N C 1.433 176.960 175.510 0.028 0.000 1.019 243 N CA 1.058 54.118 53.050 0.018 0.000 0.881 243 N CB -0.340 38.142 38.487 -0.008 0.000 0.972 243 N HN 0.340 nan 8.380 nan 0.000 0.435 244 M N 0.681 120.296 119.600 0.025 0.000 2.460 244 M HA 0.015 4.495 4.480 0.000 0.000 0.263 244 M C 0.895 177.226 176.300 0.052 0.000 1.071 244 M CA 0.431 55.753 55.300 0.038 0.000 1.096 244 M CB -0.712 31.905 32.600 0.028 0.000 1.408 244 M HN -0.061 nan 8.290 nan 0.000 0.463 248 L N 1.078 122.315 121.223 0.024 0.000 2.379 248 L HA 0.563 4.903 4.340 0.000 0.000 0.269 248 L C 0.222 177.102 176.870 0.016 0.000 1.084 248 L CA -1.005 53.845 54.840 0.018 0.000 0.802 248 L CB 1.234 43.304 42.059 0.017 0.000 1.175 248 L HN 0.017 nan 8.230 nan 0.000 0.448 249 Q N 0.965 120.772 119.800 0.012 0.000 2.193 249 Q HA 0.151 4.491 4.340 0.000 0.000 0.246 249 Q C -0.196 175.810 176.000 0.010 0.000 0.959 249 Q CA -0.479 55.330 55.803 0.011 0.000 0.904 249 Q CB 1.319 30.061 28.738 0.008 0.000 1.238 249 Q HN 0.632 nan 8.270 nan 0.000 0.469 250 D N -1.377 119.029 120.400 0.010 0.000 2.368 250 D HA 0.142 4.782 4.640 0.000 0.000 0.218 250 D C -0.173 176.132 176.300 0.008 0.000 1.112 250 D CA 0.013 54.019 54.000 0.010 0.000 0.834 250 D CB 0.366 41.172 40.800 0.011 0.000 0.953 250 D HN 0.070 nan 8.370 nan 0.000 0.505 251 V N 0.609 120.527 119.914 0.006 0.000 2.876 251 V HA 0.441 4.561 4.120 0.000 0.000 0.312 251 V C -2.229 173.867 176.094 0.004 0.000 1.085 251 V CA -1.721 60.582 62.300 0.005 0.000 0.945 251 V CB 1.913 33.738 31.823 0.004 0.000 1.017 251 V HN -0.085 nan 8.190 nan 0.000 0.428 252 P HA 0.228 nan 4.420 nan 0.000 0.269 252 P C -0.206 177.094 177.300 0.001 0.000 1.209 252 P CA -0.125 62.975 63.100 0.002 0.000 0.776 252 P CB 0.333 32.033 31.700 0.001 0.000 0.876 253 S N 1.391 117.090 115.700 -0.000 0.000 2.572 253 S HA 0.127 4.597 4.470 0.000 0.000 0.279 253 S C -0.043 174.556 174.600 -0.001 0.000 1.341 253 S CA -0.558 57.641 58.200 -0.001 0.000 1.043 253 S CB 0.313 63.512 63.200 -0.002 0.000 0.887 253 S HN 0.424 nan 8.310 nan 0.000 0.516 254 Q N 1.090 120.889 119.800 -0.002 0.000 2.235 254 Q HA 0.636 4.976 4.340 0.000 0.000 0.256 254 Q C 0.405 176.403 176.000 -0.003 0.000 0.951 254 Q CA -0.084 55.718 55.803 -0.002 0.000 0.890 254 Q CB 1.688 30.425 28.738 -0.002 0.000 1.279 254 Q HN 1.261 nan 8.270 nan 0.000 0.444 255 A N 0.000 122.818 122.820 -0.003 0.000 2.254 255 A HA 0.000 4.320 4.320 0.000 0.000 0.244 255 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 255 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 255 A HN 0.000 nan 8.150 nan 0.000 0.486