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 1mi3_1_C DATA FIRST_RESID 4 DATA SEQUENCE SIPDIKLSSG HLMPSIGFGC WKLANATAGE QVYQAIKAGY RLFDGAEDYG DATA SEQUENCE NEKEVGDGVK RAIDEGLVKR EEIFLTSKLW NNYHDPKNVE TALNKTLADL DATA SEQUENCE KVDYVDLFLI HFPIAFKFVP IEEKYPPGFY CGDGNNFVYE DVPILETWKA DATA SEQUENCE LEKLVAAGKI KSIGVSNFPG ALLLDLLRGA TIKPAVLQVE HHPYLQQPKL DATA SEQUENCE IEFAQKAGVT ITAYSSFGPQ SFVEMNQGRA LNTPTLFAHD TIKAIAAKYN DATA SEQUENCE KTPAEVLLRW AAQRGIAVIP KSNLPERLVQ NRSFNTFDLT KEDFEEIAKL DATA SEQUENCE DIGLRFNDPW DWDNIPIFV 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.527 174.600 -0.122 0.000 1.055 4 S CA 0.000 58.147 58.200 -0.089 0.000 1.107 4 S CB 0.000 63.145 63.200 -0.091 0.000 0.593 5 I N 4.357 124.849 120.570 -0.130 0.000 2.363 5 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 5 I C -2.399 173.652 176.117 -0.110 0.000 1.075 5 I CA -1.891 59.318 61.300 -0.152 0.000 1.333 5 I CB 1.019 38.918 38.000 -0.169 0.000 1.415 5 I HN 0.216 nan 8.210 nan 0.000 0.502 6 P HA 0.056 nan 4.420 nan 0.000 0.266 6 P C -0.910 176.347 177.300 -0.072 0.000 1.195 6 P CA -0.064 62.988 63.100 -0.080 0.000 0.768 6 P CB 0.512 32.163 31.700 -0.080 0.000 0.838 7 D N 1.704 122.071 120.400 -0.056 0.000 2.277 7 D HA 0.400 5.040 4.640 -0.000 0.000 0.250 7 D C 0.210 176.478 176.300 -0.053 0.000 1.032 7 D CA -0.061 53.907 54.000 -0.054 0.000 0.947 7 D CB 1.255 42.040 40.800 -0.025 0.000 1.159 7 D HN 0.203 nan 8.370 nan 0.000 0.460 8 I N 1.036 121.569 120.570 -0.062 0.000 2.433 8 I HA 0.173 4.343 4.170 -0.000 0.000 0.292 8 I C 0.374 176.473 176.117 -0.030 0.000 1.001 8 I CA -0.780 60.488 61.300 -0.054 0.000 1.119 8 I CB 1.808 39.765 38.000 -0.070 0.000 1.289 8 I HN -0.048 nan 8.210 nan 0.000 0.438 9 K N 7.275 127.663 120.400 -0.020 0.000 2.285 9 K HA 0.450 4.770 4.320 -0.000 0.000 0.286 9 K C -0.688 175.913 176.600 0.002 0.000 1.072 9 K CA -0.460 55.827 56.287 -0.000 0.000 0.913 9 K CB 0.646 33.139 32.500 -0.011 0.000 1.067 9 K HN 0.557 nan 8.250 nan 0.000 0.479 10 L N 2.696 123.941 121.223 0.037 0.000 2.466 10 L HA 0.038 4.378 4.340 -0.000 0.000 0.257 10 L C 1.823 178.709 176.870 0.026 0.000 1.189 10 L CA -0.233 54.635 54.840 0.046 0.000 0.813 10 L CB 1.157 43.289 42.059 0.122 0.000 1.118 10 L HN 0.823 nan 8.230 nan 0.000 0.471 11 S N -1.355 114.358 115.700 0.022 0.000 2.469 11 S HA -0.152 4.317 4.470 -0.000 0.000 0.238 11 S C 1.593 176.201 174.600 0.014 0.000 0.998 11 S CA 0.933 59.138 58.200 0.008 0.000 0.957 11 S CB -0.452 62.753 63.200 0.008 0.000 0.764 11 S HN 0.792 nan 8.310 nan 0.000 0.514 12 S N 0.240 115.966 115.700 0.043 0.000 2.562 12 S HA 0.442 4.912 4.470 -0.000 0.000 0.221 12 S C 1.714 176.245 174.600 -0.114 0.000 0.975 12 S CA 0.484 58.701 58.200 0.029 0.000 0.918 12 S CB -0.519 62.778 63.200 0.160 0.000 0.772 12 S HN 1.324 nan 8.310 nan 0.000 0.531 13 G N 0.854 109.594 108.800 -0.100 0.000 2.234 13 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.235 13 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.235 13 G C 0.012 174.797 174.900 -0.191 0.000 0.997 13 G CA 0.072 45.068 45.100 -0.173 0.000 0.623 13 G HN 0.639 nan 8.290 nan 0.000 0.514 14 H N 0.495 119.601 119.070 0.059 0.000 2.562 14 H HA 0.499 5.055 4.556 -0.000 0.000 0.352 14 H C 0.945 176.347 175.328 0.124 0.000 1.125 14 H CA -0.017 56.089 56.048 0.098 0.000 1.379 14 H CB 0.923 30.765 29.762 0.133 0.000 1.464 14 H HN 0.213 nan 8.280 nan 0.000 0.563 15 L N 3.088 124.464 121.223 0.255 0.000 2.371 15 L HA 0.293 4.633 4.340 -0.000 0.000 0.272 15 L C 0.535 177.505 176.870 0.166 0.000 1.124 15 L CA -0.041 54.890 54.840 0.153 0.000 0.816 15 L CB 0.679 42.803 42.059 0.109 0.000 1.129 15 L HN 0.382 nan 8.230 nan 0.000 0.448 16 M N 5.000 124.572 119.600 -0.047 0.000 2.259 16 M HA 0.466 4.946 4.480 -0.000 0.000 0.304 16 M C -2.599 173.505 176.300 -0.327 0.000 1.019 16 M CA -1.730 53.304 55.300 -0.444 0.000 0.922 16 M CB 2.621 34.879 32.600 -0.570 0.000 1.600 16 M HN 0.162 nan 8.290 nan 0.000 0.433 17 P HA 0.040 nan 4.420 nan 0.000 0.265 17 P C 0.002 177.204 177.300 -0.164 0.000 1.193 17 P CA 0.118 63.111 63.100 -0.179 0.000 0.765 17 P CB 0.702 32.325 31.700 -0.128 0.000 0.823 18 S N 2.526 118.164 115.700 -0.102 0.000 2.522 18 S HA 0.072 4.542 4.470 -0.000 0.000 0.227 18 S C 0.593 175.194 174.600 0.002 0.000 0.986 18 S CA 0.449 58.613 58.200 -0.060 0.000 0.929 18 S CB -0.554 62.618 63.200 -0.046 0.000 0.769 18 S HN 0.335 nan 8.310 nan 0.000 0.529 19 I N 0.964 121.531 120.570 -0.005 0.000 2.499 19 I HA 0.667 4.837 4.170 -0.000 0.000 0.288 19 I C 0.359 176.526 176.117 0.085 0.000 1.048 19 I CA -0.795 60.554 61.300 0.082 0.000 1.062 19 I CB 2.103 40.139 38.000 0.059 0.000 1.238 19 I HN 0.228 nan 8.210 nan 0.000 0.426 20 G N 4.173 113.077 108.800 0.174 0.000 3.015 20 G HA2 0.653 4.613 3.960 -0.000 0.000 0.281 20 G HA3 0.653 4.613 3.960 -0.000 0.000 0.281 20 G C -2.029 173.047 174.900 0.293 0.000 1.386 20 G CA -0.516 44.696 45.100 0.185 0.000 0.959 20 G HN 0.346 nan 8.290 nan 0.000 0.522 21 F N 1.097 120.976 119.950 -0.119 0.000 2.427 21 F HA 0.626 5.153 4.527 -0.000 0.000 0.348 21 F C 0.562 176.363 175.800 0.003 0.000 1.125 21 F CA -0.728 57.138 58.000 -0.223 0.000 0.989 21 F CB 1.425 40.095 39.000 -0.550 0.000 1.165 21 F HN 0.599 nan 8.300 nan 0.000 0.442 22 G N 4.078 112.735 108.800 -0.237 0.000 2.403 22 G HA2 0.271 4.231 3.960 -0.000 0.000 0.259 22 G HA3 0.271 4.231 3.960 -0.000 0.000 0.259 22 G C -0.104 174.736 174.900 -0.100 0.000 1.244 22 G CA -0.476 44.587 45.100 -0.062 0.000 0.849 22 G HN 0.947 nan 8.290 nan 0.000 0.532 23 C N 2.410 121.811 119.300 0.168 0.000 3.038 23 C HA 0.180 4.640 4.460 -0.000 0.000 0.279 23 C C 0.610 175.615 174.990 0.024 0.000 1.276 23 C CA -1.275 57.873 59.018 0.217 0.000 1.697 23 C CB -1.403 26.604 27.740 0.444 0.000 2.032 23 C HN 0.739 nan 8.230 nan 0.000 0.636 24 W N 2.467 123.446 121.300 -0.536 0.000 2.251 24 W HA 0.300 4.960 4.660 -0.000 0.000 0.327 24 W C 0.919 177.146 176.519 -0.487 0.000 1.361 24 W CA -0.277 56.424 57.345 -1.073 0.000 1.234 24 W CB 0.029 28.878 29.460 -1.018 0.000 1.212 24 W HN 0.391 nan 8.180 nan 0.000 0.557 25 K N 2.899 123.022 120.400 -0.462 0.000 3.407 25 K HA -0.254 4.066 4.320 -0.000 0.000 0.312 25 K C 0.120 176.586 176.600 -0.225 0.000 1.302 25 K CA 0.599 56.611 56.287 -0.457 0.000 0.931 25 K CB -1.801 30.227 32.500 -0.788 0.000 1.257 25 K HN 0.468 nan 8.250 nan 0.000 0.454 26 L N 1.479 122.642 121.223 -0.100 0.000 2.418 26 L HA 0.201 4.541 4.340 -0.000 0.000 0.274 26 L C 0.980 177.850 176.870 -0.001 0.000 1.135 26 L CA -0.183 54.650 54.840 -0.012 0.000 0.870 26 L CB 0.625 42.743 42.059 0.098 0.000 1.154 26 L HN 0.203 nan 8.230 nan 0.000 0.462 27 A N 3.594 126.407 122.820 -0.013 0.000 2.511 27 A HA 0.041 4.361 4.320 -0.000 0.000 0.242 27 A C 0.992 178.586 177.584 0.017 0.000 1.069 27 A CA -0.241 51.790 52.037 -0.010 0.000 0.763 27 A CB 0.074 19.063 19.000 -0.018 0.000 1.001 27 A HN 0.873 nan 8.150 nan 0.000 0.498 28 N N 1.928 120.638 118.700 0.016 0.000 2.104 28 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 28 N C 1.873 177.395 175.510 0.020 0.000 1.024 28 N CA 2.126 55.192 53.050 0.027 0.000 0.853 28 N CB -0.344 38.157 38.487 0.022 0.000 1.008 28 N HN 0.795 nan 8.380 nan 0.000 0.424 29 A N -0.303 122.523 122.820 0.010 0.000 1.972 29 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 29 A C 1.998 179.588 177.584 0.010 0.000 1.169 29 A CA 2.098 54.139 52.037 0.005 0.000 0.635 29 A CB -0.727 18.272 19.000 -0.001 0.000 0.810 29 A HN 0.496 nan 8.150 nan 0.000 0.446 30 T N -4.792 109.773 114.554 0.019 0.000 3.040 30 T HA 0.567 4.917 4.350 -0.000 0.000 0.266 30 T C 1.516 176.246 174.700 0.050 0.000 1.005 30 T CA 0.790 62.908 62.100 0.030 0.000 0.906 30 T CB 0.315 69.203 68.868 0.033 0.000 1.082 30 T HN 0.429 nan 8.240 nan 0.000 0.531 31 A N 1.911 124.763 122.820 0.054 0.000 1.902 31 A HA 0.269 4.589 4.320 -0.000 0.000 0.217 31 A C 2.494 180.111 177.584 0.055 0.000 1.181 31 A CA 1.655 53.742 52.037 0.083 0.000 0.623 31 A CB -1.522 17.533 19.000 0.091 0.000 0.818 31 A HN 0.588 nan 8.150 nan 0.000 0.443 32 G N -0.389 108.424 108.800 0.023 0.000 2.446 32 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 32 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 32 G C 1.478 176.386 174.900 0.014 0.000 1.168 32 G CA 1.398 46.494 45.100 -0.007 0.000 0.771 32 G HN 0.582 nan 8.290 nan 0.000 0.551 33 E N 0.571 120.789 120.200 0.030 0.000 2.072 33 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 33 E C 2.572 179.236 176.600 0.107 0.000 0.985 33 E CA 1.393 57.841 56.400 0.079 0.000 0.801 33 E CB -0.314 29.420 29.700 0.058 0.000 0.750 33 E HN 0.592 nan 8.360 nan 0.000 0.452 34 Q N -0.455 119.394 119.800 0.081 0.000 2.124 34 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 34 Q C 2.291 178.244 176.000 -0.078 0.000 0.977 34 Q CA 1.572 57.426 55.803 0.084 0.000 0.850 34 Q CB -0.002 28.861 28.738 0.208 0.000 0.901 34 Q HN 0.216 nan 8.270 nan 0.000 0.429 35 V N 0.212 120.059 119.914 -0.110 0.000 2.307 35 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 35 V C 1.951 177.888 176.094 -0.261 0.000 1.045 35 V CA 1.939 64.026 62.300 -0.356 0.000 1.024 35 V CB -0.685 30.884 31.823 -0.422 0.000 0.651 35 V HN 0.391 nan 8.190 nan 0.000 0.449 36 Y N 1.098 121.272 120.300 -0.211 0.000 2.128 36 Y HA -0.285 4.264 4.550 -0.000 0.000 0.284 36 Y C 2.696 178.554 175.900 -0.070 0.000 1.154 36 Y CA 2.001 60.025 58.100 -0.127 0.000 1.149 36 Y CB -0.323 38.085 38.460 -0.086 0.000 0.976 36 Y HN 0.220 nan 8.280 nan 0.000 0.505 37 Q N 0.165 119.895 119.800 -0.116 0.000 2.124 37 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 37 Q C 2.561 178.484 176.000 -0.128 0.000 0.977 37 Q CA 1.396 57.109 55.803 -0.150 0.000 0.850 37 Q CB -0.848 27.889 28.738 -0.002 0.000 0.901 37 Q HN 0.653 nan 8.270 nan 0.000 0.429 38 A N 0.861 123.575 122.820 -0.176 0.000 1.933 38 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 38 A C 2.170 179.827 177.584 0.122 0.000 1.175 38 A CA 1.002 52.947 52.037 -0.154 0.000 0.628 38 A CB -0.613 17.921 19.000 -0.777 0.000 0.814 38 A HN 0.303 nan 8.150 nan 0.000 0.444 39 I N -0.555 120.065 120.570 0.083 0.000 2.226 39 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 39 I C 2.412 178.520 176.117 -0.014 0.000 1.100 39 I CA 1.575 62.940 61.300 0.109 0.000 1.374 39 I CB -0.272 37.737 38.000 0.015 0.000 1.057 39 I HN 0.302 nan 8.210 nan 0.000 0.413 40 K N 0.811 121.112 120.400 -0.165 0.000 2.147 40 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 40 K C 1.925 178.504 176.600 -0.034 0.000 1.049 40 K CA 1.371 57.568 56.287 -0.152 0.000 0.936 40 K CB -0.185 32.162 32.500 -0.254 0.000 0.722 40 K HN 0.298 nan 8.250 nan 0.000 0.446 41 A N 0.199 123.039 122.820 0.033 0.000 2.235 41 A HA 0.163 4.483 4.320 -0.000 0.000 0.208 41 A C 1.397 179.030 177.584 0.081 0.000 1.172 41 A CA 0.960 53.057 52.037 0.100 0.000 0.786 41 A CB -0.286 18.840 19.000 0.210 0.000 0.804 41 A HN 0.439 nan 8.150 nan 0.000 0.479 42 G N -2.636 106.201 108.800 0.061 0.000 2.195 42 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.224 42 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.224 42 G C 0.006 174.874 174.900 -0.053 0.000 0.990 42 G CA 0.039 45.127 45.100 -0.019 0.000 0.639 42 G HN 0.377 nan 8.290 nan 0.000 0.514 43 Y N 0.561 120.859 120.300 -0.003 0.000 2.411 43 Y HA 0.604 5.154 4.550 -0.000 0.000 0.333 43 Y C 1.763 177.640 175.900 -0.040 0.000 1.186 43 Y CA -0.013 58.041 58.100 -0.078 0.000 1.381 43 Y CB 0.756 39.099 38.460 -0.196 0.000 1.273 43 Y HN -0.012 nan 8.280 nan 0.000 0.546 44 R N 1.485 122.014 120.500 0.049 0.000 2.492 44 R HA 0.218 4.558 4.340 -0.000 0.000 0.219 44 R C -0.585 175.800 176.300 0.142 0.000 0.886 44 R CA -0.164 56.032 56.100 0.160 0.000 1.003 44 R CB 0.183 30.562 30.300 0.132 0.000 1.345 44 R HN 0.619 nan 8.270 nan 0.000 0.631 45 L N 1.226 122.411 121.223 -0.064 0.000 2.289 45 L HA 0.499 4.838 4.340 -0.000 0.000 0.285 45 L C -1.296 175.383 176.870 -0.319 0.000 1.049 45 L CA -0.476 54.380 54.840 0.027 0.000 0.804 45 L CB 0.683 42.737 42.059 -0.008 0.000 1.195 45 L HN -0.204 nan 8.230 nan 0.000 0.428 46 F N 2.901 123.049 119.950 0.329 0.000 2.499 46 F HA 0.259 4.786 4.527 -0.000 0.000 0.333 46 F C -0.280 175.707 175.800 0.312 0.000 1.138 46 F CA -0.761 57.435 58.000 0.327 0.000 0.945 46 F CB 1.543 40.700 39.000 0.262 0.000 1.181 46 F HN 0.443 nan 8.300 nan 0.000 0.435 47 D N 2.629 123.258 120.400 0.381 0.000 2.380 47 D HA 0.516 5.156 4.640 -0.000 0.000 0.230 47 D C 0.212 176.755 176.300 0.406 0.000 1.154 47 D CA 0.141 54.340 54.000 0.332 0.000 0.859 47 D CB 0.620 41.572 40.800 0.254 0.000 1.045 47 D HN 0.672 nan 8.370 nan 0.000 0.495 48 G N 1.858 110.859 108.800 0.335 0.000 3.108 48 G HA2 0.864 4.824 3.960 -0.000 0.000 0.268 48 G HA3 0.864 4.824 3.960 -0.000 0.000 0.268 48 G C -1.260 173.579 174.900 -0.101 0.000 1.361 48 G CA -0.496 44.789 45.100 0.308 0.000 1.047 48 G HN 0.730 nan 8.290 nan 0.000 0.540 49 A N -1.520 121.097 122.820 -0.338 0.000 2.590 49 A HA 0.589 4.909 4.320 -0.000 0.000 0.294 49 A C 0.293 177.738 177.584 -0.231 0.000 1.046 49 A CA -0.170 51.561 52.037 -0.510 0.000 0.684 49 A CB 0.562 18.776 19.000 -1.310 0.000 1.279 49 A HN 0.568 nan 8.150 nan 0.000 0.415 50 E N 0.168 120.384 120.200 0.027 0.000 2.085 50 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 50 E C 0.933 177.470 176.600 -0.104 0.000 0.994 50 E CA 1.772 58.255 56.400 0.138 0.000 0.801 50 E CB 0.026 29.970 29.700 0.405 0.000 0.743 50 E HN 0.789 nan 8.360 nan 0.000 0.453 51 D N -0.661 119.618 120.400 -0.201 0.000 2.309 51 D HA -0.166 4.474 4.640 -0.000 0.000 0.212 51 D C 1.093 177.332 176.300 -0.101 0.000 0.968 51 D CA 0.764 54.483 54.000 -0.469 0.000 0.882 51 D CB 0.071 40.364 40.800 -0.844 0.000 0.918 51 D HN 0.182 nan 8.370 nan 0.000 0.503 52 Y N -0.119 120.169 120.300 -0.020 0.000 2.509 52 Y HA 0.198 4.748 4.550 -0.000 0.000 0.293 52 Y C 2.262 178.176 175.900 0.023 0.000 1.133 52 Y CA 0.618 58.769 58.100 0.086 0.000 1.283 52 Y CB -0.760 37.809 38.460 0.182 0.000 1.001 52 Y HN 0.069 nan 8.280 nan 0.000 0.555 53 G N 1.384 110.247 108.800 0.104 0.000 2.203 53 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.263 53 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.263 53 G C 0.348 175.311 174.900 0.105 0.000 1.012 53 G CA 0.727 45.849 45.100 0.037 0.000 0.749 53 G HN 0.545 nan 8.290 nan 0.000 0.512 54 N N -1.017 117.778 118.700 0.158 0.000 2.305 54 N HA 0.149 4.889 4.740 -0.000 0.000 0.248 54 N C 0.925 176.521 175.510 0.144 0.000 1.290 54 N CA 0.343 53.477 53.050 0.140 0.000 0.873 54 N CB 0.122 38.696 38.487 0.146 0.000 1.261 54 N HN 0.410 nan 8.380 nan 0.000 0.504 55 E N 0.908 121.201 120.200 0.155 0.000 2.153 55 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 55 E C 1.300 177.950 176.600 0.083 0.000 0.988 55 E CA 0.786 57.265 56.400 0.132 0.000 0.811 55 E CB 0.181 29.968 29.700 0.145 0.000 0.746 55 E HN 0.447 nan 8.360 nan 0.000 0.466 56 K N 1.179 121.626 120.400 0.079 0.000 2.057 56 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 56 K C 1.739 178.353 176.600 0.023 0.000 1.049 56 K CA 1.491 57.802 56.287 0.041 0.000 0.931 56 K CB 0.167 32.692 32.500 0.042 0.000 0.714 56 K HN -0.052 nan 8.250 nan 0.000 0.440 57 E N -0.178 120.044 120.200 0.037 0.000 2.112 57 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 57 E C 1.855 178.460 176.600 0.008 0.000 0.979 57 E CA 0.752 57.164 56.400 0.020 0.000 0.814 57 E CB 0.086 29.807 29.700 0.034 0.000 0.762 57 E HN 0.027 nan 8.360 nan 0.000 0.460 58 V N 0.661 120.593 119.914 0.031 0.000 2.343 58 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 58 V C 2.256 178.308 176.094 -0.069 0.000 1.051 58 V CA 2.063 64.358 62.300 -0.009 0.000 1.036 58 V CB -1.051 30.810 31.823 0.064 0.000 0.654 58 V HN 0.454 nan 8.190 nan 0.000 0.451 59 G N -0.405 108.375 108.800 -0.035 0.000 2.442 59 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 59 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 59 G C 1.247 176.108 174.900 -0.066 0.000 1.141 59 G CA 1.055 46.122 45.100 -0.056 0.000 0.763 59 G HN 0.505 nan 8.290 nan 0.000 0.554 60 D N 0.729 121.098 120.400 -0.052 0.000 2.117 60 D HA -0.080 4.560 4.640 -0.000 0.000 0.197 60 D C 2.660 178.917 176.300 -0.072 0.000 0.987 60 D CA 1.337 55.302 54.000 -0.058 0.000 0.829 60 D CB -0.768 40.004 40.800 -0.047 0.000 0.961 60 D HN 0.317 nan 8.370 nan 0.000 0.460 61 G N 0.770 109.524 108.800 -0.077 0.000 2.421 61 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 61 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 61 G C 1.890 176.751 174.900 -0.066 0.000 1.171 61 G CA 0.793 45.854 45.100 -0.065 0.000 0.775 61 G HN 0.237 nan 8.290 nan 0.000 0.543 62 V N 0.840 120.667 119.914 -0.145 0.000 2.343 62 V HA -0.143 3.977 4.120 -0.000 0.000 0.247 62 V C 2.654 178.717 176.094 -0.053 0.000 1.051 62 V CA 2.237 64.460 62.300 -0.128 0.000 1.036 62 V CB -0.391 31.338 31.823 -0.157 0.000 0.654 62 V HN 0.448 nan 8.190 nan 0.000 0.451 63 K N 0.342 120.707 120.400 -0.057 0.000 2.097 63 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 63 K C 2.393 178.976 176.600 -0.027 0.000 1.049 63 K CA 1.576 57.837 56.287 -0.044 0.000 0.933 63 K CB -0.150 32.319 32.500 -0.053 0.000 0.717 63 K HN 0.360 nan 8.250 nan 0.000 0.442 64 R N 0.177 120.655 120.500 -0.037 0.000 2.075 64 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 64 R C 2.077 178.416 176.300 0.065 0.000 1.126 64 R CA 1.400 57.464 56.100 -0.060 0.000 0.963 64 R CB -0.321 29.846 30.300 -0.221 0.000 0.858 64 R HN 0.247 nan 8.270 nan 0.000 0.435 65 A N 0.989 123.919 122.820 0.182 0.000 1.930 65 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 65 A C 2.129 179.774 177.584 0.102 0.000 1.175 65 A CA 1.210 53.380 52.037 0.221 0.000 0.627 65 A CB -0.376 18.712 19.000 0.145 0.000 0.815 65 A HN 0.379 nan 8.150 nan 0.000 0.443 66 I N -0.397 120.204 120.570 0.052 0.000 2.286 66 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 66 I C 1.647 177.779 176.117 0.025 0.000 1.104 66 I CA 1.218 62.536 61.300 0.030 0.000 1.397 66 I CB -0.394 37.610 38.000 0.006 0.000 1.072 66 I HN 0.188 nan 8.210 nan 0.000 0.417 67 D N 0.916 121.325 120.400 0.016 0.000 2.178 67 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 67 D C 1.757 178.068 176.300 0.018 0.000 0.980 67 D CA 1.136 55.139 54.000 0.006 0.000 0.842 67 D CB -0.114 40.678 40.800 -0.014 0.000 0.948 67 D HN 0.407 nan 8.370 nan 0.000 0.472 68 E N -0.605 119.620 120.200 0.043 0.000 2.489 68 E HA 0.194 4.544 4.350 -0.000 0.000 0.193 68 E C 1.055 177.688 176.600 0.054 0.000 1.057 68 E CA 0.212 56.646 56.400 0.056 0.000 0.866 68 E CB 0.353 30.118 29.700 0.108 0.000 0.916 68 E HN 0.235 nan 8.360 nan 0.000 0.500 69 G N 1.307 110.134 108.800 0.045 0.000 2.153 69 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.252 69 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.252 69 G C 0.827 175.752 174.900 0.041 0.000 0.994 69 G CA 0.372 45.495 45.100 0.037 0.000 0.698 69 G HN 0.300 nan 8.290 nan 0.000 0.521 70 L N -0.877 120.377 121.223 0.052 0.000 2.217 70 L HA 0.251 4.591 4.340 -0.000 0.000 0.211 70 L C 1.470 178.362 176.870 0.037 0.000 1.107 70 L CA 1.529 56.393 54.840 0.040 0.000 0.783 70 L CB -0.415 41.665 42.059 0.034 0.000 0.919 70 L HN 0.606 nan 8.230 nan 0.000 0.442 71 V N -4.867 115.073 119.914 0.044 0.000 3.232 71 V HA 0.453 4.573 4.120 -0.000 0.000 0.303 71 V C -1.043 175.078 176.094 0.045 0.000 1.311 71 V CA -1.292 61.037 62.300 0.049 0.000 1.061 71 V CB 2.162 34.025 31.823 0.066 0.000 1.085 71 V HN -0.068 nan 8.190 nan 0.000 0.447 72 K N 0.093 120.523 120.400 0.049 0.000 2.185 72 K HA 0.560 4.880 4.320 -0.000 0.000 0.240 72 K C 0.728 177.356 176.600 0.047 0.000 0.983 72 K CA -0.911 55.402 56.287 0.042 0.000 0.873 72 K CB 2.096 34.623 32.500 0.045 0.000 1.118 72 K HN 0.786 nan 8.250 nan 0.000 0.441 73 R N 1.606 122.125 120.500 0.030 0.000 2.113 73 R HA -0.214 4.126 4.340 -0.000 0.000 0.244 73 R C 1.032 177.371 176.300 0.065 0.000 1.142 73 R CA 2.104 58.212 56.100 0.013 0.000 0.953 73 R CB -0.287 29.997 30.300 -0.027 0.000 0.860 73 R HN 0.615 nan 8.270 nan 0.000 0.438 74 E N 0.245 120.506 120.200 0.102 0.000 2.401 74 E HA -0.145 4.205 4.350 -0.000 0.000 0.199 74 E C 1.266 177.943 176.600 0.127 0.000 1.023 74 E CA 1.432 57.914 56.400 0.136 0.000 0.859 74 E CB 0.015 29.783 29.700 0.113 0.000 0.780 74 E HN 0.591 nan 8.360 nan 0.000 0.523 75 E N -0.343 119.925 120.200 0.112 0.000 2.474 75 E HA 0.049 4.399 4.350 -0.000 0.000 0.194 75 E C 0.027 176.725 176.600 0.164 0.000 1.041 75 E CA -0.012 56.462 56.400 0.123 0.000 0.874 75 E CB 0.553 30.311 29.700 0.096 0.000 0.914 75 E HN 0.130 nan 8.360 nan 0.000 0.498 76 I N 0.839 121.513 120.570 0.172 0.000 2.460 76 I HA 0.228 4.397 4.170 -0.000 0.000 0.298 76 I C -0.591 175.686 176.117 0.266 0.000 0.989 76 I CA -0.784 60.662 61.300 0.242 0.000 1.173 76 I CB 0.994 39.111 38.000 0.196 0.000 1.338 76 I HN -0.092 nan 8.210 nan 0.000 0.456 77 F N 6.858 126.925 119.950 0.195 0.000 2.375 77 F HA 0.497 5.024 4.527 -0.000 0.000 0.361 77 F C -0.779 175.148 175.800 0.211 0.000 1.117 77 F CA -0.565 57.536 58.000 0.169 0.000 1.037 77 F CB 0.766 39.844 39.000 0.130 0.000 1.192 77 F HN 0.186 nan 8.300 nan 0.000 0.452 78 L N 5.933 127.198 121.223 0.069 0.000 2.282 78 L HA 0.480 4.820 4.340 -0.000 0.000 0.288 78 L C -0.088 176.863 176.870 0.137 0.000 1.033 78 L CA -0.478 54.466 54.840 0.173 0.000 0.807 78 L CB 1.638 43.731 42.059 0.057 0.000 1.209 78 L HN 0.499 nan 8.230 nan 0.000 0.423 79 T N 1.560 116.297 114.554 0.306 0.000 2.794 79 T HA 0.458 4.808 4.350 -0.000 0.000 0.280 79 T C -0.249 174.593 174.700 0.236 0.000 0.987 79 T CA -0.325 61.949 62.100 0.289 0.000 0.993 79 T CB 1.912 70.986 68.868 0.343 0.000 0.939 79 T HN 0.586 nan 8.240 nan 0.000 0.449 80 S N 2.109 117.970 115.700 0.269 0.000 2.704 80 S HA 0.766 5.236 4.470 -0.000 0.000 0.296 80 S C -1.620 173.078 174.600 0.164 0.000 1.138 80 S CA -0.870 57.492 58.200 0.270 0.000 0.875 80 S CB 1.078 64.516 63.200 0.397 0.000 1.151 80 S HN 0.615 nan 8.310 nan 0.000 0.500 81 K N 1.310 121.704 120.400 -0.010 0.000 2.501 81 K HA 0.408 4.728 4.320 -0.000 0.000 0.252 81 K C -1.699 174.797 176.600 -0.174 0.000 0.934 81 K CA -0.755 55.346 56.287 -0.310 0.000 0.797 81 K CB 1.935 34.159 32.500 -0.461 0.000 1.270 81 K HN 0.445 nan 8.250 nan 0.000 0.431 82 L N 3.819 124.746 121.223 -0.493 0.000 2.369 82 L HA 0.197 4.537 4.340 -0.000 0.000 0.279 82 L C -0.201 176.905 176.870 0.393 0.000 1.108 82 L CA 0.060 54.879 54.840 -0.036 0.000 0.852 82 L CB 0.145 42.051 42.059 -0.254 0.000 1.169 82 L HN 0.641 nan 8.230 nan 0.000 0.452 83 W N 5.270 126.824 121.300 0.424 0.000 2.129 83 W HA 0.028 4.688 4.660 -0.000 0.000 0.349 83 W C 0.712 177.355 176.519 0.206 0.000 1.279 83 W CA -0.753 56.773 57.345 0.301 0.000 1.306 83 W CB 0.816 30.408 29.460 0.219 0.000 1.140 83 W HN 0.670 nan 8.180 nan 0.000 0.613 84 N N 2.089 120.053 118.700 -1.227 0.000 2.205 84 N HA -0.212 4.528 4.740 -0.000 0.000 0.186 84 N C 0.830 176.004 175.510 -0.559 0.000 1.015 84 N CA 1.606 54.011 53.050 -1.074 0.000 0.862 84 N CB -0.406 36.860 38.487 -2.035 0.000 0.986 84 N HN 0.427 nan 8.380 nan 0.000 0.429 85 N N -0.354 118.070 118.700 -0.459 0.000 2.521 85 N HA -0.045 4.695 4.740 -0.000 0.000 0.188 85 N C -0.235 175.317 175.510 0.069 0.000 1.146 85 N CA 0.424 53.380 53.050 -0.157 0.000 0.893 85 N CB -0.002 38.351 38.487 -0.224 0.000 0.975 85 N HN 0.360 nan 8.380 nan 0.000 0.451 86 Y N -1.261 119.300 120.300 0.436 0.000 2.734 86 Y HA 0.292 4.841 4.550 -0.000 0.000 0.278 86 Y C 0.910 177.030 175.900 0.368 0.000 1.108 86 Y CA -0.866 57.501 58.100 0.444 0.000 1.211 86 Y CB -0.850 37.881 38.460 0.451 0.000 1.182 86 Y HN 0.297 nan 8.280 nan 0.000 0.547 87 H N -1.145 118.066 119.070 0.235 0.000 2.512 87 H HA -0.036 4.520 4.556 -0.000 0.000 0.279 87 H C 0.249 175.663 175.328 0.144 0.000 0.999 87 H CA 0.188 56.340 56.048 0.173 0.000 1.283 87 H CB 0.561 30.395 29.762 0.120 0.000 1.421 87 H HN 0.212 nan 8.280 nan 0.000 0.554 88 D N 1.103 121.651 120.400 0.247 0.000 2.450 88 D HA -0.024 4.616 4.640 -0.000 0.000 0.247 88 D C -1.633 174.717 176.300 0.083 0.000 1.162 88 D CA -1.969 52.110 54.000 0.132 0.000 0.879 88 D CB 1.432 42.275 40.800 0.072 0.000 1.163 88 D HN 0.042 nan 8.370 nan 0.000 0.472 89 P HA -0.214 nan 4.420 nan 0.000 0.216 89 P C 0.989 178.293 177.300 0.006 0.000 1.154 89 P CA 2.054 65.179 63.100 0.042 0.000 0.865 89 P CB 0.004 31.726 31.700 0.037 0.000 0.789 90 K N -1.578 118.807 120.400 -0.025 0.000 2.442 90 K HA -0.052 4.268 4.320 -0.000 0.000 0.198 90 K C 1.072 177.600 176.600 -0.121 0.000 1.042 90 K CA 1.271 57.518 56.287 -0.066 0.000 0.958 90 K CB -0.480 31.972 32.500 -0.081 0.000 0.766 90 K HN 0.129 nan 8.250 nan 0.000 0.474 91 N N 0.464 119.089 118.700 -0.125 0.000 2.227 91 N HA 0.022 4.762 4.740 -0.000 0.000 0.196 91 N C 1.535 177.065 175.510 0.034 0.000 1.142 91 N CA 0.220 53.174 53.050 -0.160 0.000 0.887 91 N CB 0.523 38.807 38.487 -0.337 0.000 1.022 91 N HN -0.029 nan 8.380 nan 0.000 0.500 92 V N 1.771 121.733 119.914 0.080 0.000 2.287 92 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 92 V C 2.419 178.569 176.094 0.093 0.000 1.053 92 V CA 1.829 64.214 62.300 0.143 0.000 1.027 92 V CB -0.371 31.524 31.823 0.119 0.000 0.646 92 V HN 0.344 nan 8.190 nan 0.000 0.447 93 E N -0.211 120.005 120.200 0.025 0.000 2.106 93 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 93 E C 2.194 178.773 176.600 -0.035 0.000 0.984 93 E CA 1.659 58.050 56.400 -0.015 0.000 0.806 93 E CB -0.110 29.572 29.700 -0.030 0.000 0.750 93 E HN 0.642 nan 8.360 nan 0.000 0.458 94 T N 0.511 115.046 114.554 -0.033 0.000 2.720 94 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 94 T C 1.829 176.475 174.700 -0.090 0.000 1.037 94 T CA 1.389 63.462 62.100 -0.045 0.000 1.144 94 T CB -0.296 68.566 68.868 -0.011 0.000 0.864 94 T HN 0.339 nan 8.240 nan 0.000 0.444 95 A N 1.195 123.952 122.820 -0.105 0.000 1.873 95 A HA 0.055 4.375 4.320 -0.000 0.000 0.215 95 A C 2.236 179.817 177.584 -0.005 0.000 1.186 95 A CA 1.142 53.081 52.037 -0.163 0.000 0.616 95 A CB -0.789 18.102 19.000 -0.181 0.000 0.823 95 A HN 0.399 nan 8.150 nan 0.000 0.442 96 L N 0.506 121.732 121.223 0.005 0.000 2.083 96 L HA -0.159 4.180 4.340 -0.000 0.000 0.209 96 L C 1.709 178.473 176.870 -0.177 0.000 1.083 96 L CA 2.195 56.917 54.840 -0.198 0.000 0.752 96 L CB -0.878 40.970 42.059 -0.351 0.000 0.899 96 L HN 0.312 nan 8.230 nan 0.000 0.433 97 N N -0.008 118.618 118.700 -0.124 0.000 2.166 97 N HA -0.205 4.535 4.740 -0.000 0.000 0.186 97 N C 1.822 177.265 175.510 -0.112 0.000 1.019 97 N CA 1.235 54.216 53.050 -0.114 0.000 0.856 97 N CB -0.242 38.191 38.487 -0.089 0.000 0.993 97 N HN 0.302 nan 8.380 nan 0.000 0.426 98 K N 0.648 120.974 120.400 -0.123 0.000 2.026 98 K HA 0.027 4.347 4.320 -0.000 0.000 0.208 98 K C 1.855 178.407 176.600 -0.080 0.000 1.048 98 K CA 1.432 57.625 56.287 -0.156 0.000 0.929 98 K CB -0.844 31.480 32.500 -0.292 0.000 0.713 98 K HN 0.000 nan 8.250 nan 0.000 0.439 99 T N 1.310 115.850 114.554 -0.022 0.000 2.684 99 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 99 T C 1.673 176.344 174.700 -0.048 0.000 1.036 99 T CA 1.647 63.761 62.100 0.024 0.000 1.148 99 T CB -0.206 68.692 68.868 0.050 0.000 0.863 99 T HN 0.139 nan 8.240 nan 0.000 0.436 100 L N 0.577 121.737 121.223 -0.106 0.000 2.056 100 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 100 L C 3.015 179.831 176.870 -0.091 0.000 1.078 100 L CA 1.171 55.941 54.840 -0.118 0.000 0.749 100 L CB -0.638 41.339 42.059 -0.137 0.000 0.901 100 L HN 0.222 nan 8.230 nan 0.000 0.433 101 A N -0.177 122.594 122.820 -0.081 0.000 1.930 101 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 101 A C 1.915 179.467 177.584 -0.053 0.000 1.175 101 A CA 1.851 53.847 52.037 -0.069 0.000 0.627 101 A CB -0.433 18.523 19.000 -0.074 0.000 0.815 101 A HN 0.329 nan 8.150 nan 0.000 0.443 102 D N 0.106 120.483 120.400 -0.039 0.000 2.097 102 D HA -0.084 4.556 4.640 -0.000 0.000 0.197 102 D C 1.858 178.151 176.300 -0.012 0.000 0.984 102 D CA 1.010 55.006 54.000 -0.008 0.000 0.826 102 D CB -0.358 40.467 40.800 0.041 0.000 0.973 102 D HN 0.417 nan 8.370 nan 0.000 0.460 103 L N -0.099 121.111 121.223 -0.022 0.000 2.362 103 L HA -0.032 4.308 4.340 -0.000 0.000 0.219 103 L C 0.419 177.249 176.870 -0.068 0.000 1.134 103 L CA 0.493 55.310 54.840 -0.038 0.000 0.807 103 L CB -0.246 41.785 42.059 -0.047 0.000 0.927 103 L HN 0.047 nan 8.230 nan 0.000 0.447 104 K N -0.144 120.213 120.400 -0.072 0.000 3.181 104 K HA -0.132 4.188 4.320 -0.000 0.000 0.269 104 K C -0.717 175.817 176.600 -0.109 0.000 1.097 104 K CA 0.489 56.729 56.287 -0.079 0.000 0.783 104 K CB -1.750 30.711 32.500 -0.064 0.000 1.267 104 K HN 0.311 nan 8.250 nan 0.000 0.484 105 V N -4.205 115.625 119.914 -0.140 0.000 3.130 105 V HA 0.476 4.596 4.120 -0.000 0.000 0.310 105 V C 0.566 176.545 176.094 -0.191 0.000 1.158 105 V CA -0.808 61.366 62.300 -0.211 0.000 1.029 105 V CB 2.164 33.795 31.823 -0.320 0.000 1.057 105 V HN -0.031 nan 8.190 nan 0.000 0.436 106 D N -0.048 120.227 120.400 -0.209 0.000 2.305 106 D HA 0.182 4.822 4.640 -0.000 0.000 0.206 106 D C -0.025 176.252 176.300 -0.038 0.000 0.974 106 D CA 1.843 55.791 54.000 -0.086 0.000 0.871 106 D CB 0.243 41.055 40.800 0.021 0.000 0.947 106 D HN 0.797 nan 8.370 nan 0.000 0.516 107 Y N -1.475 118.755 120.300 -0.117 0.000 2.609 107 Y HA 0.519 5.069 4.550 -0.000 0.000 0.336 107 Y C -0.814 174.986 175.900 -0.168 0.000 1.129 107 Y CA -1.826 56.183 58.100 -0.152 0.000 1.040 107 Y CB 0.774 39.145 38.460 -0.149 0.000 1.310 107 Y HN -0.245 nan 8.280 nan 0.000 0.460 108 V N -1.147 118.762 119.914 -0.009 0.000 2.732 108 V HA 0.465 4.585 4.120 -0.000 0.000 0.310 108 V C 0.045 176.149 176.094 0.016 0.000 1.053 108 V CA -0.526 61.735 62.300 -0.066 0.000 0.957 108 V CB 1.977 33.747 31.823 -0.088 0.000 1.018 108 V HN 0.997 nan 8.190 nan 0.000 0.452 109 D N 0.839 121.125 120.400 -0.189 0.000 2.162 109 D HA 0.090 4.730 4.640 -0.000 0.000 0.203 109 D C 0.088 176.160 176.300 -0.380 0.000 0.967 109 D CA 1.425 55.111 54.000 -0.523 0.000 0.840 109 D CB 0.669 40.608 40.800 -1.436 0.000 0.972 109 D HN 0.413 nan 8.370 nan 0.000 0.482 110 L N -0.049 121.094 121.223 -0.133 0.000 2.464 110 L HA 0.418 4.758 4.340 -0.000 0.000 0.266 110 L C -1.975 175.046 176.870 0.253 0.000 0.965 110 L CA -0.757 54.167 54.840 0.142 0.000 0.833 110 L CB 2.317 44.607 42.059 0.385 0.000 1.296 110 L HN -0.297 nan 8.230 nan 0.000 0.405 111 F N 5.584 125.549 119.950 0.025 0.000 2.507 111 F HA 0.700 5.227 4.527 -0.000 0.000 0.328 111 F C -1.404 174.416 175.800 0.034 0.000 1.136 111 F CA -0.880 57.130 58.000 0.018 0.000 0.930 111 F CB 1.393 40.383 39.000 -0.016 0.000 1.166 111 F HN 0.335 nan 8.300 nan 0.000 0.436 112 L N 6.314 127.408 121.223 -0.214 0.000 2.334 112 L HA 0.525 4.865 4.340 -0.000 0.000 0.273 112 L C -0.204 176.498 176.870 -0.279 0.000 1.013 112 L CA -1.085 53.654 54.840 -0.169 0.000 0.816 112 L CB 2.133 44.134 42.059 -0.098 0.000 1.278 112 L HN 0.436 nan 8.230 nan 0.000 0.431 113 I N 1.801 122.308 120.570 -0.106 0.000 2.505 113 I HA -0.060 4.110 4.170 -0.000 0.000 0.287 113 I C 1.339 177.525 176.117 0.114 0.000 1.104 113 I CA 0.267 61.557 61.300 -0.016 0.000 1.387 113 I CB 0.561 38.628 38.000 0.111 0.000 1.404 113 I HN 0.718 nan 8.210 nan 0.000 0.528 114 H N 6.013 125.121 119.070 0.064 0.000 2.353 114 H HA 0.012 4.568 4.556 -0.000 0.000 0.300 114 H C -0.274 175.027 175.328 -0.045 0.000 1.090 114 H CA 1.186 57.283 56.048 0.081 0.000 1.327 114 H CB 0.416 30.374 29.762 0.326 0.000 1.383 114 H HN 0.426 nan 8.280 nan 0.000 0.508 115 F N -1.321 118.813 119.950 0.307 0.000 2.631 115 F HA 0.281 4.808 4.527 -0.000 0.000 0.308 115 F C -2.194 173.719 175.800 0.188 0.000 1.097 115 F CA -2.428 55.689 58.000 0.195 0.000 0.952 115 F CB 2.012 40.997 39.000 -0.026 0.000 1.307 115 F HN -0.113 nan 8.300 nan 0.000 0.450 116 P HA 0.289 nan 4.420 nan 0.000 0.218 116 P C -0.739 176.489 177.300 -0.121 0.000 1.793 116 P CA 0.655 63.710 63.100 -0.076 0.000 0.941 116 P CB -0.068 31.223 31.700 -0.682 0.000 1.919 117 I N 0.399 120.889 120.570 -0.133 0.000 2.607 117 I HA 0.503 4.673 4.170 -0.000 0.000 0.290 117 I C -0.443 175.287 176.117 -0.645 0.000 1.129 117 I CA -1.125 59.983 61.300 -0.320 0.000 1.042 117 I CB 2.676 40.459 38.000 -0.361 0.000 1.242 117 I HN -0.039 nan 8.210 nan 0.000 0.421 118 A N 6.448 129.043 122.820 -0.376 0.000 2.399 118 A HA 0.682 5.002 4.320 -0.000 0.000 0.327 118 A C -0.827 176.814 177.584 0.095 0.000 1.367 118 A CA -0.329 51.483 52.037 -0.375 0.000 0.842 118 A CB 0.050 18.972 19.000 -0.130 0.000 1.142 118 A HN 0.419 nan 8.150 nan 0.000 0.495 119 F N 1.042 120.908 119.950 -0.139 0.000 2.410 119 F HA 0.368 4.895 4.527 -0.000 0.000 0.334 119 F C 0.999 176.750 175.800 -0.081 0.000 1.134 119 F CA -0.885 57.038 58.000 -0.129 0.000 1.227 119 F CB 0.865 39.756 39.000 -0.183 0.000 1.194 119 F HN 0.573 nan 8.300 nan 0.000 0.571 120 K N 2.192 122.630 120.400 0.063 0.000 2.489 120 K HA -0.010 4.310 4.320 -0.000 0.000 0.278 120 K C -0.619 176.055 176.600 0.124 0.000 1.000 120 K CA 0.030 56.352 56.287 0.059 0.000 1.012 120 K CB -0.155 32.301 32.500 -0.073 0.000 0.903 120 K HN 0.341 nan 8.250 nan 0.000 0.485 121 F N 4.850 124.840 119.950 0.067 0.000 2.607 121 F HA 0.217 4.744 4.527 -0.000 0.000 0.374 121 F C -0.608 175.261 175.800 0.114 0.000 1.104 121 F CA 0.089 58.169 58.000 0.133 0.000 1.296 121 F CB 0.451 39.556 39.000 0.175 0.000 1.085 121 F HN 0.186 nan 8.300 nan 0.000 0.584 122 V N 7.992 127.512 119.914 -0.658 0.000 2.483 122 V HA 0.316 4.436 4.120 -0.000 0.000 0.297 122 V C -2.158 173.426 176.094 -0.850 0.000 1.027 122 V CA -1.937 60.057 62.300 -0.511 0.000 0.855 122 V CB 1.673 33.433 31.823 -0.105 0.000 0.995 122 V HN 0.664 nan 8.190 nan 0.000 0.424 123 P HA 0.207 nan 4.420 nan 0.000 0.266 123 P C 1.139 178.412 177.300 -0.045 0.000 1.193 123 P CA 0.173 63.072 63.100 -0.335 0.000 0.770 123 P CB 0.761 32.449 31.700 -0.022 0.000 0.836 124 I N 1.390 122.006 120.570 0.076 0.000 2.264 124 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 124 I C 1.566 177.732 176.117 0.082 0.000 1.111 124 I CA 1.687 63.053 61.300 0.111 0.000 1.382 124 I CB -0.405 37.557 38.000 -0.063 0.000 1.060 124 I HN 0.410 nan 8.210 nan 0.000 0.418 125 E N 0.254 120.482 120.200 0.047 0.000 2.347 125 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 125 E C 1.817 178.443 176.600 0.043 0.000 1.008 125 E CA 0.570 56.992 56.400 0.036 0.000 0.852 125 E CB -0.066 29.651 29.700 0.029 0.000 0.783 125 E HN 0.396 nan 8.360 nan 0.000 0.505 126 E N 0.913 121.144 120.200 0.052 0.000 2.051 126 E HA 0.017 4.367 4.350 -0.000 0.000 0.189 126 E C 0.187 176.808 176.600 0.035 0.000 0.979 126 E CA 0.927 57.354 56.400 0.045 0.000 0.803 126 E CB 0.370 30.109 29.700 0.064 0.000 0.761 126 E HN -0.032 nan 8.360 nan 0.000 0.451 127 K N -0.906 119.547 120.400 0.088 0.000 2.561 127 K HA 0.228 4.548 4.320 -0.000 0.000 0.254 127 K C -2.208 174.512 176.600 0.201 0.000 0.942 127 K CA -0.737 55.589 56.287 0.064 0.000 0.818 127 K CB 1.006 33.478 32.500 -0.047 0.000 1.306 127 K HN 0.065 nan 8.250 nan 0.000 0.435 128 Y N 4.437 124.753 120.300 0.026 0.000 2.399 128 Y HA 0.394 4.944 4.550 -0.000 0.000 0.327 128 Y C -2.431 173.483 175.900 0.022 0.000 1.111 128 Y CA -1.418 56.721 58.100 0.064 0.000 1.047 128 Y CB 1.454 39.963 38.460 0.082 0.000 1.259 128 Y HN 0.533 nan 8.280 nan 0.000 0.434 129 P HA 0.302 nan 4.420 nan 0.000 0.275 129 P C -2.524 174.587 177.300 -0.314 0.000 1.228 129 P CA -1.322 61.288 63.100 -0.817 0.000 0.786 129 P CB 1.435 32.674 31.700 -0.768 0.000 0.927 130 P HA -0.061 nan 4.420 nan 0.000 0.227 130 P C 1.012 178.315 177.300 0.004 0.000 1.161 130 P CA 1.233 64.361 63.100 0.046 0.000 0.788 130 P CB -0.036 31.798 31.700 0.223 0.000 0.822 131 G N 1.077 109.747 108.800 -0.216 0.000 2.591 131 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.298 131 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.298 131 G C 0.333 175.433 174.900 0.333 0.000 1.195 131 G CA 0.368 45.316 45.100 -0.252 0.000 0.989 131 G HN 0.150 nan 8.290 nan 0.000 0.551 132 F N 0.786 120.771 119.950 0.058 0.000 2.765 132 F HA 0.363 4.890 4.527 -0.000 0.000 0.302 132 F C 1.076 176.595 175.800 -0.468 0.000 1.111 132 F CA -0.517 57.376 58.000 -0.178 0.000 1.359 132 F CB -0.740 38.078 39.000 -0.304 0.000 1.097 132 F HN 0.387 nan 8.300 nan 0.000 0.577 133 Y N -0.075 120.131 120.300 -0.156 0.000 2.442 133 Y HA 0.151 4.701 4.550 -0.000 0.000 0.330 133 Y C 0.526 176.264 175.900 -0.271 0.000 1.129 133 Y CA -0.635 57.320 58.100 -0.241 0.000 1.365 133 Y CB 0.638 39.014 38.460 -0.141 0.000 1.233 133 Y HN 0.057 nan 8.280 nan 0.000 0.529 134 C N 4.825 123.560 119.300 -0.941 0.000 2.976 134 C HA 0.389 4.849 4.460 -0.000 0.000 0.274 134 C C 1.346 175.837 174.990 -0.831 0.000 1.487 134 C CA 0.002 58.552 59.018 -0.779 0.000 1.789 134 C CB -0.542 26.771 27.740 -0.712 0.000 2.771 134 C HN 1.248 nan 8.230 nan 0.000 0.551 135 G N 1.808 109.704 108.800 -1.507 0.000 2.157 135 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.248 135 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.248 135 G C -0.336 174.318 174.900 -0.410 0.000 0.979 135 G CA 0.606 45.215 45.100 -0.817 0.000 0.650 135 G HN 0.521 nan 8.290 nan 0.000 0.529 136 D N -0.672 119.468 120.400 -0.432 0.000 2.586 136 D HA 0.558 5.198 4.640 -0.000 0.000 0.254 136 D C 1.233 177.471 176.300 -0.103 0.000 1.248 136 D CA 1.392 55.288 54.000 -0.174 0.000 0.843 136 D CB -0.038 40.657 40.800 -0.174 0.000 1.332 136 D HN 1.332 nan 8.370 nan 0.000 0.523 137 G N 2.909 111.739 108.800 0.051 0.000 2.634 137 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.309 137 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.309 137 G C 0.773 175.694 174.900 0.035 0.000 1.265 137 G CA 0.255 45.398 45.100 0.071 0.000 0.998 137 G HN 0.493 nan 8.290 nan 0.000 0.551 138 N N 2.281 120.956 118.700 -0.041 0.000 2.268 138 N HA 0.062 4.801 4.740 -0.000 0.000 0.204 138 N C 0.156 175.529 175.510 -0.228 0.000 1.124 138 N CA 0.019 53.001 53.050 -0.112 0.000 0.838 138 N CB -0.110 38.340 38.487 -0.062 0.000 0.994 138 N HN 0.406 nan 8.380 nan 0.000 0.489 139 N N 0.711 119.283 118.700 -0.212 0.000 2.530 139 N HA 0.127 4.867 4.740 -0.000 0.000 0.273 139 N C -0.313 174.957 175.510 -0.400 0.000 1.173 139 N CA 0.060 52.989 53.050 -0.202 0.000 0.967 139 N CB 0.576 38.983 38.487 -0.134 0.000 1.109 139 N HN -0.050 nan 8.380 nan 0.000 0.453 140 F N 0.688 120.435 119.950 -0.337 0.000 2.427 140 F HA 0.283 4.810 4.527 -0.000 0.000 0.352 140 F C 0.598 176.012 175.800 -0.644 0.000 1.100 140 F CA -0.332 57.309 58.000 -0.599 0.000 1.191 140 F CB 0.815 39.509 39.000 -0.510 0.000 1.128 140 F HN -0.010 nan 8.300 nan 0.000 0.533 141 V N 4.024 123.528 119.914 -0.683 0.000 2.760 141 V HA 0.436 4.556 4.120 -0.000 0.000 0.309 141 V C -0.994 174.734 176.094 -0.610 0.000 1.077 141 V CA -1.177 60.835 62.300 -0.479 0.000 0.910 141 V CB 1.810 33.464 31.823 -0.281 0.000 1.008 141 V HN 0.523 nan 8.190 nan 0.000 0.424 142 Y N 0.976 121.297 120.300 0.035 0.000 2.621 142 Y HA 0.687 5.237 4.550 -0.000 0.000 0.334 142 Y C 0.322 176.254 175.900 0.052 0.000 1.074 142 Y CA -1.056 57.089 58.100 0.075 0.000 1.149 142 Y CB 1.575 40.072 38.460 0.061 0.000 1.302 142 Y HN 0.564 nan 8.280 nan 0.000 0.501 143 E N 0.154 120.489 120.200 0.224 0.000 2.256 143 E HA 0.240 4.590 4.350 -0.000 0.000 0.267 143 E C -1.525 175.145 176.600 0.118 0.000 0.892 143 E CA -0.964 55.523 56.400 0.144 0.000 0.775 143 E CB 1.525 31.307 29.700 0.138 0.000 1.207 143 E HN 0.447 nan 8.360 nan 0.000 0.420 144 D N 1.889 122.343 120.400 0.090 0.000 2.608 144 D HA 0.135 4.775 4.640 -0.000 0.000 0.224 144 D C -0.967 175.377 176.300 0.073 0.000 1.123 144 D CA 0.189 54.228 54.000 0.066 0.000 1.030 144 D CB 0.257 41.088 40.800 0.051 0.000 1.093 144 D HN -0.001 nan 8.370 nan 0.000 0.497 145 V N 3.185 123.152 119.914 0.089 0.000 2.349 145 V HA 0.271 4.391 4.120 -0.000 0.000 0.284 145 V C -1.971 174.193 176.094 0.116 0.000 1.014 145 V CA -1.663 60.705 62.300 0.113 0.000 0.826 145 V CB 1.686 33.606 31.823 0.162 0.000 1.009 145 V HN 0.153 nan 8.190 nan 0.000 0.431 146 P HA 0.232 nan 4.420 nan 0.000 0.269 146 P C 1.238 178.618 177.300 0.134 0.000 1.215 146 P CA -0.382 62.769 63.100 0.085 0.000 0.780 146 P CB 0.706 32.445 31.700 0.065 0.000 0.898 147 I N 1.266 121.915 120.570 0.132 0.000 2.194 147 I HA -0.208 3.962 4.170 -0.000 0.000 0.246 147 I C 2.029 178.281 176.117 0.225 0.000 1.093 147 I CA 1.587 63.008 61.300 0.201 0.000 1.355 147 I CB -1.316 36.791 38.000 0.179 0.000 1.046 147 I HN 0.390 nan 8.210 nan 0.000 0.413 148 L N 0.922 122.248 121.223 0.172 0.000 2.131 148 L HA -0.169 4.170 4.340 -0.000 0.000 0.210 148 L C 2.441 179.439 176.870 0.213 0.000 1.092 148 L CA 1.761 56.721 54.840 0.200 0.000 0.759 148 L CB -0.611 41.523 42.059 0.126 0.000 0.903 148 L HN 0.157 nan 8.230 nan 0.000 0.435 149 E N -0.727 119.569 120.200 0.160 0.000 2.047 149 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 149 E C 2.113 178.797 176.600 0.139 0.000 0.987 149 E CA 1.785 58.263 56.400 0.131 0.000 0.799 149 E CB -0.585 29.180 29.700 0.109 0.000 0.752 149 E HN 0.505 nan 8.360 nan 0.000 0.449 150 T N 1.087 115.736 114.554 0.159 0.000 2.746 150 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 150 T C 1.430 176.213 174.700 0.137 0.000 1.039 150 T CA 0.995 63.165 62.100 0.117 0.000 1.142 150 T CB -0.332 68.562 68.868 0.044 0.000 0.866 150 T HN 0.382 nan 8.240 nan 0.000 0.444 151 W N 2.266 123.586 121.300 0.033 0.000 2.355 151 W HA -0.133 4.526 4.660 -0.000 0.000 0.309 151 W C 1.990 178.532 176.519 0.038 0.000 1.206 151 W CA 1.250 58.615 57.345 0.033 0.000 1.284 151 W CB -0.189 29.298 29.460 0.044 0.000 1.145 151 W HN 0.258 nan 8.180 nan 0.000 0.502 152 K N 0.065 120.552 120.400 0.145 0.000 2.103 152 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 152 K C 2.240 178.815 176.600 -0.042 0.000 1.048 152 K CA 1.579 57.890 56.287 0.039 0.000 0.930 152 K CB -0.520 32.034 32.500 0.090 0.000 0.716 152 K HN 0.088 nan 8.250 nan 0.000 0.444 153 A N 1.281 124.091 122.820 -0.017 0.000 1.933 153 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 153 A C 2.074 179.608 177.584 -0.083 0.000 1.175 153 A CA 1.247 53.268 52.037 -0.027 0.000 0.628 153 A CB -0.547 18.462 19.000 0.015 0.000 0.814 153 A HN 0.161 nan 8.150 nan 0.000 0.444 154 L N -0.838 120.282 121.223 -0.171 0.000 2.093 154 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 154 L C 2.526 179.209 176.870 -0.311 0.000 1.085 154 L CA 1.427 56.120 54.840 -0.246 0.000 0.755 154 L CB -0.629 41.165 42.059 -0.442 0.000 0.904 154 L HN 0.458 nan 8.230 nan 0.000 0.435 155 E N 0.411 120.376 120.200 -0.392 0.000 2.118 155 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 155 E C 2.128 178.645 176.600 -0.137 0.000 0.992 155 E CA 1.121 57.360 56.400 -0.267 0.000 0.804 155 E CB -0.029 29.557 29.700 -0.189 0.000 0.741 155 E HN 0.425 nan 8.360 nan 0.000 0.458 156 K N 0.455 120.792 120.400 -0.104 0.000 2.148 156 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 156 K C 2.095 178.654 176.600 -0.069 0.000 1.050 156 K CA 0.763 57.010 56.287 -0.065 0.000 0.942 156 K CB -0.018 32.455 32.500 -0.045 0.000 0.724 156 K HN 0.120 nan 8.250 nan 0.000 0.446 157 L N 0.338 121.511 121.223 -0.084 0.000 2.217 157 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 157 L C 2.157 178.974 176.870 -0.088 0.000 1.107 157 L CA 0.456 55.247 54.840 -0.083 0.000 0.783 157 L CB -0.184 41.824 42.059 -0.085 0.000 0.919 157 L HN -0.045 nan 8.230 nan 0.000 0.442 158 V N 0.057 119.912 119.914 -0.098 0.000 2.427 158 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 158 V C 2.714 178.769 176.094 -0.065 0.000 1.051 158 V CA 1.724 63.973 62.300 -0.084 0.000 1.048 158 V CB -0.735 31.037 31.823 -0.085 0.000 0.666 158 V HN 0.471 nan 8.190 nan 0.000 0.456 159 A N -0.004 122.781 122.820 -0.059 0.000 1.972 159 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 159 A C 2.233 179.791 177.584 -0.043 0.000 1.169 159 A CA 1.666 53.677 52.037 -0.043 0.000 0.635 159 A CB -0.526 18.453 19.000 -0.035 0.000 0.810 159 A HN 0.576 nan 8.150 nan 0.000 0.446 160 A N -1.716 121.074 122.820 -0.049 0.000 2.235 160 A HA 0.394 4.714 4.320 -0.000 0.000 0.208 160 A C 1.850 179.406 177.584 -0.047 0.000 1.172 160 A CA 1.207 53.217 52.037 -0.046 0.000 0.786 160 A CB -1.005 17.966 19.000 -0.048 0.000 0.804 160 A HN 1.839 nan 8.150 nan 0.000 0.479 161 G N -0.491 108.275 108.800 -0.057 0.000 2.162 161 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 161 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 161 G C 0.877 175.748 174.900 -0.047 0.000 0.976 161 G CA 0.844 45.905 45.100 -0.066 0.000 0.655 161 G HN 0.562 nan 8.290 nan 0.000 0.533 162 K N -0.600 119.769 120.400 -0.052 0.000 2.400 162 K HA 0.397 4.716 4.320 -0.000 0.000 0.194 162 K C 0.719 177.282 176.600 -0.062 0.000 1.033 162 K CA 0.637 56.896 56.287 -0.048 0.000 1.021 162 K CB 0.409 32.847 32.500 -0.103 0.000 0.808 162 K HN 0.533 nan 8.250 nan 0.000 0.505 163 I N 0.397 120.919 120.570 -0.080 0.000 2.656 163 I HA 0.146 4.316 4.170 -0.000 0.000 0.292 163 I C 0.393 176.443 176.117 -0.111 0.000 1.144 163 I CA -0.767 60.484 61.300 -0.082 0.000 1.038 163 I CB 2.214 40.168 38.000 -0.076 0.000 1.244 163 I HN -0.275 nan 8.210 nan 0.000 0.420 164 K N 1.994 122.296 120.400 -0.163 0.000 2.099 164 K HA 0.252 4.572 4.320 -0.000 0.000 0.203 164 K C 0.270 176.833 176.600 -0.062 0.000 1.047 164 K CA 0.794 56.920 56.287 -0.268 0.000 0.963 164 K CB 0.187 32.306 32.500 -0.635 0.000 0.759 164 K HN 0.553 nan 8.250 nan 0.000 0.451 165 S N 0.524 116.218 115.700 -0.011 0.000 2.548 165 S HA 0.596 5.066 4.470 -0.000 0.000 0.286 165 S C -0.205 174.455 174.600 0.100 0.000 1.098 165 S CA -0.913 57.352 58.200 0.109 0.000 0.930 165 S CB 2.018 65.341 63.200 0.205 0.000 1.070 165 S HN 0.223 nan 8.310 nan 0.000 0.480 166 I N -0.732 119.899 120.570 0.102 0.000 2.740 166 I HA 1.048 5.218 4.170 -0.000 0.000 0.303 166 I C 0.197 176.480 176.117 0.278 0.000 1.044 166 I CA -0.875 60.470 61.300 0.075 0.000 1.064 166 I CB 1.974 39.811 38.000 -0.272 0.000 1.249 166 I HN 0.755 nan 8.210 nan 0.000 0.433 167 G N 2.433 111.409 108.800 0.294 0.000 2.634 167 G HA2 0.658 4.618 3.960 -0.000 0.000 0.309 167 G HA3 0.658 4.618 3.960 -0.000 0.000 0.309 167 G C -1.297 173.677 174.900 0.124 0.000 1.299 167 G CA -0.247 45.013 45.100 0.267 0.000 0.798 167 G HN 1.070 nan 8.290 nan 0.000 0.490 168 V N -2.796 117.034 119.914 -0.139 0.000 3.040 168 V HA 0.940 5.060 4.120 -0.000 0.000 0.312 168 V C -0.359 175.604 176.094 -0.219 0.000 1.115 168 V CA -0.658 61.407 62.300 -0.392 0.000 0.998 168 V CB 1.466 32.519 31.823 -1.284 0.000 1.042 168 V HN 1.265 nan 8.190 nan 0.000 0.433 169 S N 1.896 117.541 115.700 -0.092 0.000 2.536 169 S HA 0.579 5.049 4.470 -0.000 0.000 0.287 169 S C -0.044 174.684 174.600 0.214 0.000 1.101 169 S CA -0.195 58.043 58.200 0.063 0.000 0.950 169 S CB 0.886 64.102 63.200 0.027 0.000 1.056 169 S HN 1.251 nan 8.310 nan 0.000 0.481 170 N N 1.185 120.047 118.700 0.270 0.000 2.754 170 N HA -0.151 4.589 4.740 -0.000 0.000 0.248 170 N C -1.371 174.414 175.510 0.458 0.000 1.093 170 N CA 0.805 54.089 53.050 0.391 0.000 0.699 170 N CB -1.484 37.087 38.487 0.141 0.000 1.016 170 N HN 0.434 nan 8.380 nan 0.000 0.552 171 F N 1.381 121.401 119.950 0.118 0.000 2.415 171 F HA 0.458 4.985 4.527 -0.000 0.000 0.348 171 F C -1.434 174.427 175.800 0.103 0.000 1.119 171 F CA -2.247 55.787 58.000 0.056 0.000 1.069 171 F CB 0.948 39.959 39.000 0.018 0.000 1.124 171 F HN -0.099 nan 8.300 nan 0.000 0.472 172 P HA 0.200 nan 4.420 nan 0.000 0.277 172 P C 0.684 178.038 177.300 0.091 0.000 1.271 172 P CA -0.237 62.951 63.100 0.147 0.000 0.795 172 P CB 0.890 32.624 31.700 0.057 0.000 1.101 173 G N 0.406 109.227 108.800 0.034 0.000 2.446 173 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 173 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 173 G C 1.588 176.404 174.900 -0.139 0.000 1.168 173 G CA 1.079 46.143 45.100 -0.060 0.000 0.771 173 G HN 0.592 nan 8.290 nan 0.000 0.551 174 A N -0.013 122.731 122.820 -0.127 0.000 1.972 174 A HA 0.114 4.434 4.320 -0.000 0.000 0.219 174 A C 2.336 179.866 177.584 -0.090 0.000 1.169 174 A CA 1.567 53.524 52.037 -0.134 0.000 0.635 174 A CB -0.304 18.625 19.000 -0.119 0.000 0.810 174 A HN 0.389 nan 8.150 nan 0.000 0.446 175 L N -1.113 120.069 121.223 -0.068 0.000 2.095 175 L HA 0.018 4.358 4.340 -0.000 0.000 0.204 175 L C 2.209 179.141 176.870 0.103 0.000 1.080 175 L CA 1.465 56.268 54.840 -0.062 0.000 0.759 175 L CB -0.434 41.476 42.059 -0.249 0.000 0.914 175 L HN 0.366 nan 8.230 nan 0.000 0.439 176 L N -0.970 120.375 121.223 0.203 0.000 2.046 176 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 176 L C 2.289 179.243 176.870 0.139 0.000 1.077 176 L CA 1.762 56.742 54.840 0.234 0.000 0.747 176 L CB -0.823 41.392 42.059 0.260 0.000 0.896 176 L HN 0.341 nan 8.230 nan 0.000 0.432 177 L N -0.217 121.062 121.223 0.093 0.000 2.012 177 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 177 L C 2.136 179.021 176.870 0.026 0.000 1.073 177 L CA 2.352 57.231 54.840 0.065 0.000 0.748 177 L CB -1.039 40.932 42.059 -0.146 0.000 0.891 177 L HN 0.458 nan 8.230 nan 0.000 0.431 178 D N -1.206 119.190 120.400 -0.007 0.000 2.144 178 D HA -0.209 4.431 4.640 -0.000 0.000 0.199 178 D C 2.117 178.406 176.300 -0.019 0.000 0.984 178 D CA 1.217 55.208 54.000 -0.015 0.000 0.834 178 D CB -0.116 40.667 40.800 -0.027 0.000 0.955 178 D HN 0.324 nan 8.370 nan 0.000 0.465 179 L N 0.190 121.400 121.223 -0.022 0.000 2.046 179 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 179 L C 1.979 178.749 176.870 -0.166 0.000 1.077 179 L CA 1.456 56.226 54.840 -0.117 0.000 0.747 179 L CB -0.577 41.372 42.059 -0.182 0.000 0.896 179 L HN 0.146 nan 8.230 nan 0.000 0.432 180 L N -0.742 120.423 121.223 -0.097 0.000 2.187 180 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 180 L C 2.684 179.535 176.870 -0.031 0.000 1.100 180 L CA 1.205 56.003 54.840 -0.070 0.000 0.765 180 L CB -0.472 41.590 42.059 0.006 0.000 0.904 180 L HN 0.264 nan 8.230 nan 0.000 0.437 181 R N -0.528 119.963 120.500 -0.015 0.000 2.115 181 R HA -0.048 4.292 4.340 -0.000 0.000 0.230 181 R C 2.099 178.401 176.300 0.004 0.000 1.111 181 R CA 1.116 57.216 56.100 0.000 0.000 0.976 181 R CB -0.355 29.947 30.300 0.002 0.000 0.870 181 R HN 0.385 nan 8.270 nan 0.000 0.445 182 G N -0.098 108.698 108.800 -0.006 0.000 3.020 182 G HA2 0.237 4.197 3.960 -0.000 0.000 0.217 182 G HA3 0.237 4.197 3.960 -0.000 0.000 0.217 182 G C 0.136 175.072 174.900 0.060 0.000 1.144 182 G CA 0.006 45.122 45.100 0.026 0.000 0.760 182 G HN 0.294 nan 8.290 nan 0.000 0.548 183 A N 0.096 122.925 122.820 0.016 0.000 2.401 183 A HA 0.564 4.884 4.320 -0.000 0.000 0.259 183 A C 1.308 178.991 177.584 0.165 0.000 1.103 183 A CA 0.331 52.440 52.037 0.119 0.000 0.789 183 A CB 0.658 19.615 19.000 -0.071 0.000 1.035 183 A HN 0.080 nan 8.150 nan 0.000 0.491 184 T N 2.188 116.883 114.554 0.235 0.000 2.953 184 T HA 0.170 4.520 4.350 -0.000 0.000 0.247 184 T C 0.674 175.472 174.700 0.163 0.000 1.029 184 T CA 0.811 63.000 62.100 0.149 0.000 1.144 184 T CB -0.149 68.788 68.868 0.115 0.000 0.870 184 T HN 0.533 nan 8.240 nan 0.000 0.446 185 I N 2.693 123.413 120.570 0.249 0.000 2.304 185 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 185 I C -0.112 176.232 176.117 0.380 0.000 1.018 185 I CA -0.925 60.517 61.300 0.236 0.000 1.260 185 I CB 0.966 39.065 38.000 0.165 0.000 1.390 185 I HN -0.122 nan 8.210 nan 0.000 0.475 186 K N 7.802 128.333 120.400 0.219 0.000 2.295 186 K HA 0.277 4.597 4.320 -0.000 0.000 0.270 186 K C -2.274 174.452 176.600 0.210 0.000 1.011 186 K CA -1.881 54.490 56.287 0.141 0.000 0.953 186 K CB 0.098 32.621 32.500 0.039 0.000 0.956 186 K HN 0.265 nan 8.250 nan 0.000 0.477 187 P HA 0.023 nan 4.420 nan 0.000 0.267 187 P C -0.190 177.153 177.300 0.073 0.000 1.209 187 P CA 0.118 63.265 63.100 0.079 0.000 0.763 187 P CB 0.704 32.197 31.700 -0.344 0.000 0.816 188 A N 3.844 126.754 122.820 0.150 0.000 2.072 188 A HA 0.173 4.493 4.320 -0.000 0.000 0.216 188 A C 0.794 178.407 177.584 0.048 0.000 1.156 188 A CA 0.997 53.089 52.037 0.093 0.000 0.701 188 A CB 0.129 19.214 19.000 0.141 0.000 0.816 188 A HN 0.432 nan 8.150 nan 0.000 0.458 189 V N -0.193 119.749 119.914 0.047 0.000 2.841 189 V HA 0.494 4.614 4.120 -0.000 0.000 0.310 189 V C -1.410 174.667 176.094 -0.028 0.000 1.090 189 V CA -0.656 61.654 62.300 0.015 0.000 0.930 189 V CB 1.918 33.777 31.823 0.060 0.000 1.014 189 V HN 0.347 nan 8.190 nan 0.000 0.425 190 L N 3.885 125.082 121.223 -0.044 0.000 2.343 190 L HA 0.614 4.954 4.340 -0.000 0.000 0.278 190 L C -0.474 176.391 176.870 -0.009 0.000 0.996 190 L CA 0.113 54.922 54.840 -0.051 0.000 0.831 190 L CB 1.589 43.621 42.059 -0.045 0.000 1.232 190 L HN 0.819 nan 8.230 nan 0.000 0.413 191 Q N 4.915 124.737 119.800 0.036 0.000 2.347 191 Q HA 0.729 5.069 4.340 -0.000 0.000 0.262 191 Q C -1.462 174.642 176.000 0.174 0.000 0.980 191 Q CA -0.683 55.185 55.803 0.109 0.000 0.867 191 Q CB 1.519 30.345 28.738 0.147 0.000 1.242 191 Q HN 0.695 nan 8.270 nan 0.000 0.453 192 V N 0.232 120.181 119.914 0.059 0.000 3.130 192 V HA 0.525 4.645 4.120 -0.000 0.000 0.310 192 V C -0.549 175.142 176.094 -0.671 0.000 1.158 192 V CA -1.242 60.990 62.300 -0.113 0.000 1.029 192 V CB 1.719 33.502 31.823 -0.066 0.000 1.057 192 V HN 0.889 nan 8.190 nan 0.000 0.436 193 E N 1.260 120.795 120.200 -1.108 0.000 2.415 193 E HA 0.254 4.604 4.350 -0.000 0.000 0.263 193 E C -1.116 175.258 176.600 -0.376 0.000 0.995 193 E CA 0.199 55.950 56.400 -1.083 0.000 0.915 193 E CB 0.260 29.662 29.700 -0.498 0.000 0.951 193 E HN 0.956 nan 8.360 nan 0.000 0.449 194 H N 3.706 122.593 119.070 -0.305 0.000 3.179 194 H HA 0.298 4.854 4.556 -0.000 0.000 0.331 194 H C -1.657 173.694 175.328 0.038 0.000 1.013 194 H CA -0.471 55.456 56.048 -0.201 0.000 1.430 194 H CB 0.520 30.202 29.762 -0.135 0.000 1.895 194 H HN 0.703 nan 8.280 nan 0.000 0.468 195 H N 1.559 120.524 119.070 -0.174 0.000 2.967 195 H HA 0.306 4.862 4.556 -0.000 0.000 0.318 195 H C -2.732 172.407 175.328 -0.315 0.000 1.375 195 H CA -2.362 53.608 56.048 -0.131 0.000 1.132 195 H CB 0.394 30.108 29.762 -0.079 0.000 1.848 195 H HN 0.247 nan 8.280 nan 0.000 0.524 196 P HA -0.166 nan 4.420 nan 0.000 0.220 196 P C 0.301 177.473 177.300 -0.213 0.000 1.144 196 P CA 1.494 64.183 63.100 -0.685 0.000 0.800 196 P CB -0.042 31.083 31.700 -0.958 0.000 0.772 197 Y N -2.207 118.168 120.300 0.126 0.000 2.523 197 Y HA 0.275 4.825 4.550 -0.000 0.000 0.279 197 Y C 1.119 177.008 175.900 -0.019 0.000 1.139 197 Y CA -0.251 57.908 58.100 0.100 0.000 1.296 197 Y CB -0.173 38.416 38.460 0.215 0.000 1.045 197 Y HN -0.131 nan 8.280 nan 0.000 0.538 198 L N 0.388 121.551 121.223 -0.100 0.000 2.470 198 L HA 0.333 4.673 4.340 -0.000 0.000 0.256 198 L C 0.342 177.057 176.870 -0.258 0.000 1.357 198 L CA 0.136 54.810 54.840 -0.276 0.000 0.902 198 L CB 0.772 42.519 42.059 -0.520 0.000 1.121 198 L HN -0.001 nan 8.230 nan 0.000 0.507 199 Q N 0.752 120.513 119.800 -0.065 0.000 2.302 199 Q HA 0.088 4.428 4.340 -0.000 0.000 0.202 199 Q C -0.084 175.989 176.000 0.122 0.000 0.936 199 Q CA 0.246 56.087 55.803 0.064 0.000 0.886 199 Q CB 0.168 29.027 28.738 0.201 0.000 0.986 199 Q HN 0.650 nan 8.270 nan 0.000 0.487 200 Q N 0.758 120.581 119.800 0.039 0.000 2.388 200 Q HA -0.189 4.151 4.340 -0.000 0.000 0.346 200 Q C -1.776 174.251 176.000 0.046 0.000 1.319 200 Q CA 0.207 56.027 55.803 0.027 0.000 1.023 200 Q CB -0.917 27.825 28.738 0.006 0.000 1.247 200 Q HN 0.414 nan 8.270 nan 0.000 0.411 201 P HA -0.208 nan 4.420 nan 0.000 0.218 201 P C 0.695 177.999 177.300 0.007 0.000 1.148 201 P CA 1.292 64.407 63.100 0.025 0.000 0.822 201 P CB 0.159 31.878 31.700 0.031 0.000 0.784 202 K N -0.723 119.686 120.400 0.015 0.000 2.097 202 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 202 K C 2.227 178.861 176.600 0.057 0.000 1.050 202 K CA 0.743 57.045 56.287 0.024 0.000 0.938 202 K CB -0.687 31.818 32.500 0.009 0.000 0.718 202 K HN 0.061 nan 8.250 nan 0.000 0.442 203 L N 1.487 122.738 121.223 0.047 0.000 2.017 203 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 203 L C 1.904 178.818 176.870 0.074 0.000 1.073 203 L CA 1.534 56.425 54.840 0.085 0.000 0.745 203 L CB -0.308 41.785 42.059 0.055 0.000 0.894 203 L HN 0.071 nan 8.230 nan 0.000 0.432 204 I N 0.043 120.608 120.570 -0.009 0.000 2.163 204 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 204 I C 2.577 178.649 176.117 -0.074 0.000 1.085 204 I CA 1.683 62.930 61.300 -0.089 0.000 1.347 204 I CB -1.406 36.500 38.000 -0.157 0.000 1.044 204 I HN 0.540 nan 8.210 nan 0.000 0.408 205 E N 0.543 120.722 120.200 -0.035 0.000 2.051 205 E HA -0.279 4.071 4.350 -0.000 0.000 0.192 205 E C 2.381 178.973 176.600 -0.012 0.000 0.991 205 E CA 1.315 57.693 56.400 -0.036 0.000 0.799 205 E CB -0.261 29.431 29.700 -0.012 0.000 0.748 205 E HN 0.344 nan 8.360 nan 0.000 0.449 206 F N 1.310 121.223 119.950 -0.061 0.000 2.102 206 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 206 F C 2.079 177.845 175.800 -0.058 0.000 1.105 206 F CA 1.799 59.768 58.000 -0.052 0.000 1.239 206 F CB -0.650 38.326 39.000 -0.041 0.000 0.991 206 F HN 0.075 nan 8.300 nan 0.000 0.474 207 A N 0.170 122.832 122.820 -0.262 0.000 1.902 207 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 207 A C 2.166 179.549 177.584 -0.335 0.000 1.181 207 A CA 1.825 53.642 52.037 -0.367 0.000 0.623 207 A CB -0.913 18.014 19.000 -0.120 0.000 0.818 207 A HN 0.633 nan 8.150 nan 0.000 0.443 208 Q N -0.676 118.984 119.800 -0.233 0.000 2.084 208 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 208 Q C 2.190 178.066 176.000 -0.207 0.000 0.978 208 Q CA 1.623 57.309 55.803 -0.195 0.000 0.844 208 Q CB -0.227 28.413 28.738 -0.162 0.000 0.898 208 Q HN 0.727 nan 8.270 nan 0.000 0.426 209 K N 0.634 120.899 120.400 -0.225 0.000 2.209 209 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 209 K C 1.661 178.111 176.600 -0.250 0.000 1.048 209 K CA 1.110 57.278 56.287 -0.199 0.000 0.940 209 K CB -0.041 32.366 32.500 -0.154 0.000 0.729 209 K HN 0.147 nan 8.250 nan 0.000 0.451 210 A N 0.140 122.717 122.820 -0.405 0.000 2.238 210 A HA 0.178 4.498 4.320 -0.000 0.000 0.208 210 A C 1.293 178.737 177.584 -0.234 0.000 1.177 210 A CA 0.842 52.652 52.037 -0.380 0.000 0.804 210 A CB -0.365 18.252 19.000 -0.639 0.000 0.823 210 A HN 0.559 nan 8.150 nan 0.000 0.482 211 G N -1.594 107.086 108.800 -0.200 0.000 2.143 211 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.249 211 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.249 211 G C 0.134 174.962 174.900 -0.118 0.000 0.981 211 G CA 0.140 45.160 45.100 -0.134 0.000 0.665 211 G HN 0.768 nan 8.290 nan 0.000 0.528 212 V N 1.335 121.157 119.914 -0.154 0.000 2.546 212 V HA 0.538 4.658 4.120 -0.000 0.000 0.284 212 V C 0.958 176.987 176.094 -0.108 0.000 1.050 212 V CA 0.179 62.407 62.300 -0.119 0.000 0.981 212 V CB 1.553 33.289 31.823 -0.145 0.000 0.990 212 V HN 0.288 nan 8.190 nan 0.000 0.474 213 T N 6.220 120.730 114.554 -0.073 0.000 2.817 213 T HA 0.456 4.806 4.350 -0.000 0.000 0.293 213 T C -0.034 174.618 174.700 -0.080 0.000 0.964 213 T CA -0.228 61.826 62.100 -0.076 0.000 1.085 213 T CB 0.453 69.291 68.868 -0.050 0.000 0.921 213 T HN 0.289 nan 8.240 nan 0.000 0.502 214 I N 3.424 123.928 120.570 -0.110 0.000 2.365 214 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 214 I C 0.726 176.784 176.117 -0.098 0.000 1.004 214 I CA -0.303 60.923 61.300 -0.123 0.000 1.311 214 I CB 0.874 38.749 38.000 -0.209 0.000 1.401 214 I HN 0.532 nan 8.210 nan 0.000 0.491 215 T N 5.612 120.135 114.554 -0.052 0.000 2.792 215 T HA 0.610 4.960 4.350 -0.000 0.000 0.280 215 T C 0.140 174.849 174.700 0.014 0.000 0.990 215 T CA -0.455 61.641 62.100 -0.007 0.000 0.960 215 T CB 1.607 70.502 68.868 0.045 0.000 0.939 215 T HN 0.724 nan 8.240 nan 0.000 0.439 216 A N 3.465 126.294 122.820 0.016 0.000 2.310 216 A HA 0.758 5.078 4.320 -0.000 0.000 0.299 216 A C -0.776 176.912 177.584 0.173 0.000 1.147 216 A CA -0.579 51.491 52.037 0.054 0.000 0.818 216 A CB 0.151 19.215 19.000 0.107 0.000 1.096 216 A HN 0.863 nan 8.150 nan 0.000 0.495 217 Y N -0.912 119.479 120.300 0.152 0.000 2.570 217 Y HA 0.622 5.172 4.550 -0.000 0.000 0.345 217 Y C 0.355 176.402 175.900 0.244 0.000 1.014 217 Y CA -1.227 56.974 58.100 0.168 0.000 1.063 217 Y CB 0.921 39.492 38.460 0.184 0.000 1.272 217 Y HN 0.842 nan 8.280 nan 0.000 0.477 218 S N 0.385 116.408 115.700 0.539 0.000 3.706 218 S HA -0.253 4.217 4.470 -0.000 0.000 0.363 218 S C 0.972 175.727 174.600 0.258 0.000 0.999 218 S CA 0.881 59.367 58.200 0.477 0.000 1.143 218 S CB -1.837 61.867 63.200 0.840 0.000 0.902 218 S HN 0.769 nan 8.310 nan 0.000 0.476 219 S N -0.405 115.290 115.700 -0.007 0.000 2.440 219 S HA -0.030 4.440 4.470 -0.000 0.000 0.238 219 S C 0.939 175.392 174.600 -0.245 0.000 1.010 219 S CA 1.057 59.163 58.200 -0.156 0.000 0.972 219 S CB -0.244 62.716 63.200 -0.401 0.000 0.774 219 S HN 0.753 nan 8.310 nan 0.000 0.501 220 F N 1.339 121.314 119.950 0.041 0.000 2.645 220 F HA 0.303 4.830 4.527 -0.000 0.000 0.300 220 F C 1.821 177.468 175.800 -0.256 0.000 1.115 220 F CA -0.273 57.625 58.000 -0.170 0.000 1.355 220 F CB -0.368 38.597 39.000 -0.060 0.000 1.026 220 F HN 0.305 nan 8.300 nan 0.000 0.536 221 G N 2.510 111.247 108.800 -0.106 0.000 2.591 221 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.298 221 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.298 221 G C -1.246 173.440 174.900 -0.357 0.000 1.195 221 G CA 0.185 45.011 45.100 -0.457 0.000 0.989 221 G HN 0.237 nan 8.290 nan 0.000 0.551 222 P HA -0.079 nan 4.420 nan 0.000 0.225 222 P C 1.511 178.681 177.300 -0.216 0.000 1.148 222 P CA 1.943 64.485 63.100 -0.929 0.000 0.779 222 P CB -0.061 31.214 31.700 -0.708 0.000 0.780 223 Q N 1.146 120.917 119.800 -0.048 0.000 2.029 223 Q HA -0.196 4.144 4.340 -0.000 0.000 0.209 223 Q C 2.522 178.549 176.000 0.046 0.000 0.999 223 Q CA 2.615 58.469 55.803 0.086 0.000 0.857 223 Q CB -1.445 27.448 28.738 0.258 0.000 0.926 223 Q HN 0.144 nan 8.270 nan 0.000 0.415 224 S N -1.368 114.353 115.700 0.035 0.000 2.387 224 S HA -0.145 4.325 4.470 -0.000 0.000 0.230 224 S C 1.462 175.829 174.600 -0.388 0.000 1.035 224 S CA 1.494 59.575 58.200 -0.198 0.000 1.014 224 S CB -0.374 62.678 63.200 -0.247 0.000 0.836 224 S HN 0.484 nan 8.310 nan 0.000 0.466 225 F N 1.057 121.005 119.950 -0.003 0.000 2.569 225 F HA 0.158 4.685 4.527 -0.000 0.000 0.295 225 F C 2.227 178.026 175.800 -0.002 0.000 1.115 225 F CA 0.533 58.556 58.000 0.039 0.000 1.450 225 F CB -0.614 38.448 39.000 0.104 0.000 1.107 225 F HN 0.160 nan 8.300 nan 0.000 0.563 226 V N -1.591 118.378 119.914 0.092 0.000 2.427 226 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 226 V C 1.677 177.784 176.094 0.021 0.000 1.051 226 V CA 1.640 63.975 62.300 0.059 0.000 1.048 226 V CB -0.996 30.848 31.823 0.035 0.000 0.666 226 V HN 0.280 nan 8.190 nan 0.000 0.456 227 E N 0.379 120.562 120.200 -0.029 0.000 2.401 227 E HA -0.029 4.321 4.350 -0.000 0.000 0.199 227 E C 1.709 178.255 176.600 -0.089 0.000 1.023 227 E CA 1.279 57.635 56.400 -0.074 0.000 0.859 227 E CB -0.245 29.378 29.700 -0.129 0.000 0.780 227 E HN 0.654 nan 8.360 nan 0.000 0.523 228 M N -0.191 119.376 119.600 -0.055 0.000 2.405 228 M HA 0.156 4.636 4.480 -0.000 0.000 0.292 228 M C 0.181 176.512 176.300 0.050 0.000 1.111 228 M CA -0.227 55.054 55.300 -0.030 0.000 0.979 228 M CB 0.393 32.979 32.600 -0.023 0.000 1.426 228 M HN -0.102 nan 8.290 nan 0.000 0.509 229 N N 2.502 121.235 118.700 0.055 0.000 2.735 229 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 229 N C -0.274 175.310 175.510 0.124 0.000 1.083 229 N CA 0.511 53.606 53.050 0.075 0.000 0.703 229 N CB -0.590 37.929 38.487 0.054 0.000 1.005 229 N HN 0.610 nan 8.380 nan 0.000 0.550 230 Q N -0.641 119.265 119.800 0.177 0.000 2.296 230 Q HA 0.345 4.685 4.340 -0.000 0.000 0.262 230 Q C 1.578 177.692 176.000 0.191 0.000 0.981 230 Q CA 0.409 56.351 55.803 0.232 0.000 0.905 230 Q CB 0.441 29.393 28.738 0.358 0.000 1.186 230 Q HN 0.428 nan 8.270 nan 0.000 0.399 231 G N 4.305 113.209 108.800 0.172 0.000 2.446 231 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.217 231 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.217 231 G C 1.263 176.256 174.900 0.155 0.000 1.168 231 G CA 0.882 46.067 45.100 0.142 0.000 0.771 231 G HN 0.792 nan 8.290 nan 0.000 0.551 232 R N 0.562 121.180 120.500 0.195 0.000 2.073 232 R HA 0.003 4.343 4.340 -0.000 0.000 0.234 232 R C 2.864 179.343 176.300 0.299 0.000 1.134 232 R CA 1.607 57.841 56.100 0.223 0.000 0.952 232 R CB -0.436 30.006 30.300 0.236 0.000 0.850 232 R HN 0.290 nan 8.270 nan 0.000 0.433 233 A N 0.986 123.986 122.820 0.300 0.000 1.902 233 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 233 A C 2.198 179.835 177.584 0.088 0.000 1.181 233 A CA 1.096 53.204 52.037 0.118 0.000 0.623 233 A CB -0.497 18.507 19.000 0.006 0.000 0.818 233 A HN 0.369 nan 8.150 nan 0.000 0.443 234 L N -0.130 121.157 121.223 0.108 0.000 2.265 234 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 234 L C 1.310 178.226 176.870 0.078 0.000 1.117 234 L CA 0.726 55.614 54.840 0.081 0.000 0.782 234 L CB -0.392 41.715 42.059 0.079 0.000 0.914 234 L HN 0.360 nan 8.230 nan 0.000 0.441 235 N N -0.874 117.883 118.700 0.094 0.000 2.383 235 N HA 0.017 4.757 4.740 -0.000 0.000 0.192 235 N C -0.032 175.520 175.510 0.070 0.000 1.141 235 N CA 0.318 53.412 53.050 0.075 0.000 0.851 235 N CB 0.275 38.805 38.487 0.072 0.000 0.976 235 N HN 0.153 nan 8.380 nan 0.000 0.465 236 T N 2.092 116.701 114.554 0.092 0.000 2.771 236 T HA 0.359 4.709 4.350 -0.000 0.000 0.281 236 T C -2.497 172.253 174.700 0.084 0.000 0.982 236 T CA -1.336 60.812 62.100 0.081 0.000 0.978 236 T CB 2.057 71.033 68.868 0.179 0.000 0.930 236 T HN -0.107 nan 8.240 nan 0.000 0.447 237 P HA 0.105 nan 4.420 nan 0.000 0.263 237 P C 0.403 177.835 177.300 0.219 0.000 1.195 237 P CA -0.164 63.010 63.100 0.122 0.000 0.762 237 P CB 0.067 31.837 31.700 0.116 0.000 0.799 238 T N 0.661 115.318 114.554 0.171 0.000 2.926 238 T HA 0.095 4.445 4.350 -0.000 0.000 0.307 238 T C 1.315 176.086 174.700 0.118 0.000 1.059 238 T CA -0.415 61.773 62.100 0.147 0.000 1.122 238 T CB 0.301 69.275 68.868 0.177 0.000 0.972 238 T HN 0.177 nan 8.240 nan 0.000 0.545 239 L N 0.894 122.044 121.223 -0.122 0.000 2.217 239 L HA 0.088 4.428 4.340 -0.000 0.000 0.211 239 L C 2.275 179.029 176.870 -0.193 0.000 1.107 239 L CA 0.994 55.664 54.840 -0.282 0.000 0.783 239 L CB -0.488 41.221 42.059 -0.582 0.000 0.919 239 L HN 0.714 nan 8.230 nan 0.000 0.442 240 F N -0.211 119.734 119.950 -0.008 0.000 2.216 240 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 240 F C 2.318 178.118 175.800 -0.000 0.000 1.085 240 F CA 0.794 58.773 58.000 -0.034 0.000 1.326 240 F CB -0.248 38.707 39.000 -0.074 0.000 1.027 240 F HN 0.031 nan 8.300 nan 0.000 0.497 241 A N -2.032 120.907 122.820 0.199 0.000 2.348 241 A HA 0.032 4.352 4.320 -0.000 0.000 0.224 241 A C 0.504 178.142 177.584 0.091 0.000 1.227 241 A CA -0.198 51.912 52.037 0.121 0.000 0.885 241 A CB -0.784 18.273 19.000 0.095 0.000 0.933 241 A HN 0.259 nan 8.150 nan 0.000 0.506 242 H N 1.032 120.122 119.070 0.033 0.000 2.886 242 H HA 0.020 4.576 4.556 -0.000 0.000 0.329 242 H C 0.103 175.435 175.328 0.008 0.000 1.044 242 H CA 0.222 56.283 56.048 0.022 0.000 1.456 242 H CB 0.768 30.526 29.762 -0.007 0.000 1.464 242 H HN 0.263 nan 8.280 nan 0.000 0.573 243 D N 3.128 123.408 120.400 -0.201 0.000 2.133 243 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 243 D C 1.643 177.992 176.300 0.081 0.000 0.997 243 D CA 1.712 55.676 54.000 -0.059 0.000 0.840 243 D CB -0.035 40.691 40.800 -0.124 0.000 0.947 243 D HN 0.611 nan 8.370 nan 0.000 0.452 244 T N 1.296 116.018 114.554 0.280 0.000 2.777 244 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 244 T C 2.009 176.771 174.700 0.103 0.000 1.040 244 T CA 0.457 62.676 62.100 0.199 0.000 1.141 244 T CB 0.068 69.057 68.868 0.203 0.000 0.868 244 T HN 0.087 nan 8.240 nan 0.000 0.444 245 I N 1.384 122.018 120.570 0.108 0.000 2.252 245 I HA -0.055 4.115 4.170 -0.000 0.000 0.245 245 I C 2.271 178.418 176.117 0.051 0.000 1.102 245 I CA 1.292 62.603 61.300 0.019 0.000 1.385 245 I CB -0.995 36.984 38.000 -0.035 0.000 1.064 245 I HN 0.279 nan 8.210 nan 0.000 0.414 246 K N 1.122 121.561 120.400 0.064 0.000 2.032 246 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 246 K C 2.269 178.881 176.600 0.019 0.000 1.048 246 K CA 1.690 58.001 56.287 0.041 0.000 0.927 246 K CB -0.239 32.281 32.500 0.033 0.000 0.712 246 K HN 0.285 nan 8.250 nan 0.000 0.441 247 A N 1.581 124.413 122.820 0.019 0.000 1.883 247 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 247 A C 2.145 179.719 177.584 -0.017 0.000 1.186 247 A CA 1.477 53.511 52.037 -0.004 0.000 0.624 247 A CB -0.662 18.340 19.000 0.003 0.000 0.822 247 A HN 0.203 nan 8.150 nan 0.000 0.444 248 I N -0.450 120.134 120.570 0.024 0.000 2.315 248 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 248 I C 2.952 179.126 176.117 0.095 0.000 1.117 248 I CA 0.878 62.223 61.300 0.075 0.000 1.404 248 I CB -0.336 37.753 38.000 0.149 0.000 1.071 248 I HN 0.383 nan 8.210 nan 0.000 0.419 249 A N 0.907 123.761 122.820 0.057 0.000 1.858 249 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 249 A C 2.572 180.135 177.584 -0.036 0.000 1.190 249 A CA 1.935 53.984 52.037 0.019 0.000 0.617 249 A CB -0.972 18.042 19.000 0.024 0.000 0.827 249 A HN 0.408 nan 8.150 nan 0.000 0.443 250 A N -0.159 122.634 122.820 -0.044 0.000 1.908 250 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 250 A C 2.130 179.641 177.584 -0.122 0.000 1.181 250 A CA 2.131 54.128 52.037 -0.067 0.000 0.627 250 A CB -0.527 18.441 19.000 -0.053 0.000 0.818 250 A HN 0.588 nan 8.150 nan 0.000 0.445 251 K N -2.147 118.142 120.400 -0.186 0.000 2.281 251 K HA -0.173 4.147 4.320 -0.000 0.000 0.203 251 K C 0.694 176.951 176.600 -0.573 0.000 1.046 251 K CA 1.617 57.682 56.287 -0.371 0.000 0.938 251 K CB -0.196 32.029 32.500 -0.459 0.000 0.737 251 K HN 0.588 nan 8.250 nan 0.000 0.458 252 Y N -0.617 119.600 120.300 -0.138 0.000 2.500 252 Y HA 0.188 4.738 4.550 -0.000 0.000 0.246 252 Y C -0.069 175.695 175.900 -0.226 0.000 1.146 252 Y CA -0.375 57.597 58.100 -0.214 0.000 1.230 252 Y CB 0.392 38.575 38.460 -0.462 0.000 1.214 252 Y HN 0.134 nan 8.280 nan 0.000 0.526 253 N N 1.123 119.777 118.700 -0.078 0.000 2.746 253 N HA -0.184 4.556 4.740 -0.000 0.000 0.250 253 N C -1.211 174.247 175.510 -0.087 0.000 1.055 253 N CA 0.462 53.473 53.050 -0.065 0.000 0.699 253 N CB -0.523 37.940 38.487 -0.040 0.000 0.919 253 N HN 0.035 nan 8.380 nan 0.000 0.548 254 K N -0.644 119.686 120.400 -0.118 0.000 2.409 254 K HA 0.572 4.892 4.320 -0.000 0.000 0.252 254 K C 0.398 176.974 176.600 -0.040 0.000 1.036 254 K CA -0.284 55.930 56.287 -0.121 0.000 0.871 254 K CB 0.683 32.983 32.500 -0.332 0.000 1.374 254 K HN 0.293 nan 8.250 nan 0.000 0.459 255 T N -2.215 112.345 114.554 0.010 0.000 2.874 255 T HA 0.273 4.622 4.350 -0.000 0.000 0.281 255 T C -1.885 172.858 174.700 0.071 0.000 0.994 255 T CA -1.457 60.660 62.100 0.028 0.000 1.015 255 T CB 1.121 70.002 68.868 0.021 0.000 1.028 255 T HN 0.092 nan 8.240 nan 0.000 0.523 256 P HA 0.038 nan 4.420 nan 0.000 0.217 256 P C 1.633 179.049 177.300 0.193 0.000 1.150 256 P CA 1.306 64.496 63.100 0.149 0.000 0.832 256 P CB -0.280 31.557 31.700 0.229 0.000 0.787 257 A N 0.091 123.035 122.820 0.207 0.000 1.933 257 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 257 A C 2.113 179.862 177.584 0.276 0.000 1.175 257 A CA 1.671 53.832 52.037 0.207 0.000 0.628 257 A CB -1.163 17.805 19.000 -0.053 0.000 0.814 257 A HN 0.193 nan 8.150 nan 0.000 0.444 258 E N -0.528 119.804 120.200 0.220 0.000 2.106 258 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 258 E C 1.930 178.726 176.600 0.326 0.000 0.984 258 E CA 1.109 57.676 56.400 0.278 0.000 0.806 258 E CB -0.187 29.711 29.700 0.330 0.000 0.750 258 E HN 0.411 nan 8.360 nan 0.000 0.458 259 V N 1.350 121.449 119.914 0.309 0.000 2.427 259 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 259 V C 2.229 178.446 176.094 0.205 0.000 1.051 259 V CA 1.295 63.801 62.300 0.344 0.000 1.048 259 V CB -0.313 31.643 31.823 0.220 0.000 0.666 259 V HN 0.254 nan 8.190 nan 0.000 0.456 260 L N -0.826 120.493 121.223 0.161 0.000 2.083 260 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 260 L C 2.313 179.263 176.870 0.134 0.000 1.083 260 L CA 1.457 56.379 54.840 0.135 0.000 0.752 260 L CB -0.424 41.759 42.059 0.206 0.000 0.899 260 L HN 0.299 nan 8.230 nan 0.000 0.433 261 L N -0.968 120.232 121.223 -0.038 0.000 2.131 261 L HA -0.121 4.219 4.340 -0.000 0.000 0.206 261 L C 2.729 179.362 176.870 -0.396 0.000 1.087 261 L CA 0.522 55.109 54.840 -0.422 0.000 0.767 261 L CB -0.327 41.088 42.059 -1.073 0.000 0.917 261 L HN 0.168 nan 8.230 nan 0.000 0.441 262 R N -0.056 120.320 120.500 -0.207 0.000 2.092 262 R HA -0.229 4.111 4.340 -0.000 0.000 0.231 262 R C 2.020 178.368 176.300 0.080 0.000 1.119 262 R CA 1.362 57.456 56.100 -0.010 0.000 0.970 262 R CB -0.829 29.342 30.300 -0.214 0.000 0.864 262 R HN 0.405 nan 8.270 nan 0.000 0.440 263 W N 0.474 121.747 121.300 -0.045 0.000 2.325 263 W HA -0.214 4.446 4.660 -0.000 0.000 0.299 263 W C 1.756 178.383 176.519 0.179 0.000 1.215 263 W CA 2.545 59.933 57.345 0.073 0.000 1.244 263 W CB -0.513 28.965 29.460 0.030 0.000 1.140 263 W HN 0.189 nan 8.180 nan 0.000 0.523 264 A N 0.250 123.106 122.820 0.060 0.000 1.861 264 A HA 0.147 4.467 4.320 -0.000 0.000 0.212 264 A C 2.108 179.649 177.584 -0.071 0.000 1.199 264 A CA 1.958 53.920 52.037 -0.124 0.000 0.613 264 A CB -1.523 17.498 19.000 0.035 0.000 0.846 264 A HN 0.371 nan 8.150 nan 0.000 0.446 265 A N -0.610 122.234 122.820 0.041 0.000 1.908 265 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 265 A C 2.156 179.756 177.584 0.027 0.000 1.181 265 A CA 1.940 54.031 52.037 0.089 0.000 0.627 265 A CB -0.664 18.526 19.000 0.316 0.000 0.818 265 A HN 0.639 nan 8.150 nan 0.000 0.445 266 Q N -0.716 119.108 119.800 0.040 0.000 2.291 266 Q HA -0.081 4.259 4.340 -0.000 0.000 0.206 266 Q C 1.496 177.479 176.000 -0.028 0.000 0.976 266 Q CA 0.974 56.798 55.803 0.036 0.000 0.875 266 Q CB -0.011 28.811 28.738 0.140 0.000 0.927 266 Q HN 0.642 nan 8.270 nan 0.000 0.450 267 R N -1.309 119.128 120.500 -0.105 0.000 2.426 267 R HA 0.141 4.481 4.340 -0.000 0.000 0.263 267 R C 0.623 176.814 176.300 -0.182 0.000 0.961 267 R CA 0.485 56.457 56.100 -0.213 0.000 1.086 267 R CB 0.575 30.663 30.300 -0.354 0.000 1.186 267 R HN 0.356 nan 8.270 nan 0.000 0.537 268 G N 1.410 110.135 108.800 -0.125 0.000 2.136 268 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.242 268 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.242 268 G C 0.123 174.950 174.900 -0.121 0.000 0.989 268 G CA -0.216 44.817 45.100 -0.112 0.000 0.682 268 G HN 0.271 nan 8.290 nan 0.000 0.522 269 I N 1.379 121.870 120.570 -0.133 0.000 2.331 269 I HA 0.571 4.741 4.170 -0.000 0.000 0.292 269 I C 0.985 177.060 176.117 -0.070 0.000 0.998 269 I CA -0.491 60.724 61.300 -0.143 0.000 1.267 269 I CB 1.598 39.461 38.000 -0.228 0.000 1.386 269 I HN 0.272 nan 8.210 nan 0.000 0.476 270 A N 6.645 129.429 122.820 -0.059 0.000 2.407 270 A HA 0.571 4.891 4.320 -0.000 0.000 0.248 270 A C -0.133 177.461 177.584 0.017 0.000 1.082 270 A CA -0.334 51.692 52.037 -0.019 0.000 0.785 270 A CB 0.578 19.551 19.000 -0.044 0.000 1.020 270 A HN 0.640 nan 8.150 nan 0.000 0.489 271 V N 0.015 119.968 119.914 0.065 0.000 2.864 271 V HA 0.795 4.915 4.120 -0.000 0.000 0.314 271 V C -0.248 175.909 176.094 0.105 0.000 1.073 271 V CA -0.553 61.795 62.300 0.079 0.000 0.956 271 V CB 1.623 33.487 31.823 0.068 0.000 1.023 271 V HN 1.032 nan 8.190 nan 0.000 0.435 272 I N -0.384 120.244 120.570 0.097 0.000 2.864 272 I HA 0.484 4.654 4.170 -0.000 0.000 0.328 272 I C -2.503 173.656 176.117 0.070 0.000 1.436 272 I CA -1.528 59.839 61.300 0.111 0.000 0.821 272 I CB 1.100 39.174 38.000 0.123 0.000 2.121 272 I HN 0.464 nan 8.210 nan 0.000 0.582 273 P HA -0.062 nan 4.420 nan 0.000 0.266 273 P C -0.412 176.870 177.300 -0.030 0.000 1.193 273 P CA 0.035 63.151 63.100 0.026 0.000 0.770 273 P CB 0.998 32.774 31.700 0.126 0.000 0.836 274 K N 2.063 122.447 120.400 -0.027 0.000 2.310 274 K HA 0.238 4.557 4.320 -0.000 0.000 0.290 274 K C -0.672 175.859 176.600 -0.115 0.000 1.077 274 K CA -0.046 56.134 56.287 -0.179 0.000 0.922 274 K CB -0.320 32.119 32.500 -0.102 0.000 1.057 274 K HN 0.197 nan 8.250 nan 0.000 0.479 275 S N 4.785 120.320 115.700 -0.275 0.000 2.488 275 S HA 0.115 4.585 4.470 -0.000 0.000 0.310 275 S C 0.201 174.788 174.600 -0.022 0.000 1.093 275 S CA -0.901 57.273 58.200 -0.045 0.000 1.129 275 S CB 0.091 63.330 63.200 0.065 0.000 0.989 275 S HN 0.785 nan 8.310 nan 0.000 0.479 276 N N 3.382 122.078 118.700 -0.007 0.000 2.270 276 N HA 0.125 4.865 4.740 -0.000 0.000 0.198 276 N C -0.219 175.312 175.510 0.034 0.000 1.117 276 N CA 0.026 53.078 53.050 0.004 0.000 0.845 276 N CB 0.175 38.640 38.487 -0.037 0.000 0.980 276 N HN 0.435 nan 8.380 nan 0.000 0.486 277 L N -0.560 120.695 121.223 0.053 0.000 2.434 277 L HA 0.382 4.722 4.340 -0.000 0.000 0.260 277 L C -1.896 175.023 176.870 0.081 0.000 0.983 277 L CA -2.017 52.853 54.840 0.050 0.000 0.820 277 L CB 2.894 44.964 42.059 0.019 0.000 1.361 277 L HN -0.347 nan 8.230 nan 0.000 0.410 278 P HA -0.187 nan 4.420 nan 0.000 0.216 278 P C 0.656 178.014 177.300 0.097 0.000 1.153 278 P CA 1.343 64.497 63.100 0.090 0.000 0.858 278 P CB 0.334 32.073 31.700 0.066 0.000 0.789 279 E N -0.672 119.572 120.200 0.072 0.000 2.106 279 E HA -0.107 4.242 4.350 -0.000 0.000 0.192 279 E C 2.013 178.670 176.600 0.095 0.000 0.984 279 E CA 0.964 57.407 56.400 0.070 0.000 0.806 279 E CB -0.688 29.035 29.700 0.038 0.000 0.750 279 E HN 0.238 nan 8.360 nan 0.000 0.458 280 R N 0.046 120.601 120.500 0.093 0.000 2.115 280 R HA -0.011 4.329 4.340 -0.000 0.000 0.226 280 R C 2.106 178.531 176.300 0.209 0.000 1.100 280 R CA 0.520 56.693 56.100 0.122 0.000 0.980 280 R CB -0.358 29.990 30.300 0.080 0.000 0.875 280 R HN 0.105 nan 8.270 nan 0.000 0.445 281 L N 0.624 121.976 121.223 0.214 0.000 1.990 281 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 281 L C 2.054 179.161 176.870 0.395 0.000 1.072 281 L CA 1.759 56.791 54.840 0.320 0.000 0.755 281 L CB -0.387 41.830 42.059 0.263 0.000 0.889 281 L HN -0.069 nan 8.230 nan 0.000 0.432 282 V N -0.822 119.243 119.914 0.252 0.000 2.379 282 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 282 V C 2.445 178.652 176.094 0.187 0.000 1.044 282 V CA 1.756 64.171 62.300 0.191 0.000 1.036 282 V CB -0.777 31.119 31.823 0.121 0.000 0.664 282 V HN 0.631 nan 8.190 nan 0.000 0.453 283 Q N 0.453 120.371 119.800 0.196 0.000 2.170 283 Q HA -0.216 4.124 4.340 -0.000 0.000 0.203 283 Q C 1.801 178.001 176.000 0.333 0.000 0.976 283 Q CA 1.567 57.498 55.803 0.215 0.000 0.858 283 Q CB -0.082 28.756 28.738 0.166 0.000 0.907 283 Q HN 0.602 nan 8.270 nan 0.000 0.433 284 N N 0.642 119.569 118.700 0.378 0.000 2.515 284 N HA -0.092 4.648 4.740 -0.000 0.000 0.185 284 N C 0.880 176.729 175.510 0.565 0.000 1.109 284 N CA 0.952 54.304 53.050 0.504 0.000 0.903 284 N CB 0.111 38.880 38.487 0.470 0.000 0.969 284 N HN 0.436 nan 8.380 nan 0.000 0.450 285 R N -1.910 118.774 120.500 0.307 0.000 2.535 285 R HA 0.379 4.719 4.340 -0.000 0.000 0.323 285 R C 0.217 176.406 176.300 -0.186 0.000 0.979 285 R CA -0.081 56.011 56.100 -0.014 0.000 1.120 285 R CB 0.110 30.188 30.300 -0.370 0.000 1.306 285 R HN -0.185 nan 8.270 nan 0.000 0.540 286 S N 0.784 116.462 115.700 -0.038 0.000 2.754 286 S HA 0.140 4.610 4.470 -0.000 0.000 0.247 286 S C 0.006 174.594 174.600 -0.021 0.000 1.031 286 S CA -0.781 57.370 58.200 -0.080 0.000 1.014 286 S CB -0.032 63.179 63.200 0.019 0.000 0.918 286 S HN 0.498 nan 8.310 nan 0.000 0.519 287 F N 0.010 120.027 119.950 0.111 0.000 2.765 287 F HA 0.440 4.967 4.527 -0.000 0.000 0.302 287 F C 0.357 176.237 175.800 0.134 0.000 1.111 287 F CA -0.604 57.502 58.000 0.176 0.000 1.359 287 F CB -0.467 38.661 39.000 0.213 0.000 1.097 287 F HN -0.020 nan 8.300 nan 0.000 0.577 288 N N 1.891 120.379 118.700 -0.353 0.000 3.178 288 N HA 0.042 4.782 4.740 -0.000 0.000 0.300 288 N C 0.708 176.189 175.510 -0.048 0.000 1.242 288 N CA 0.772 53.707 53.050 -0.192 0.000 1.192 288 N CB 0.042 38.344 38.487 -0.309 0.000 1.463 288 N HN 0.517 nan 8.380 nan 0.000 0.539 289 T N -2.843 111.789 114.554 0.131 0.000 3.091 289 T HA 0.264 4.614 4.350 -0.000 0.000 0.277 289 T C 0.069 174.945 174.700 0.293 0.000 0.996 289 T CA -0.385 61.825 62.100 0.185 0.000 0.897 289 T CB -0.336 68.655 68.868 0.206 0.000 1.109 289 T HN 0.172 nan 8.240 nan 0.000 0.534 290 F N -1.045 118.885 119.950 -0.033 0.000 2.741 290 F HA 0.832 5.359 4.527 -0.000 0.000 0.313 290 F C -2.160 173.541 175.800 -0.165 0.000 1.153 290 F CA -1.594 56.337 58.000 -0.116 0.000 0.931 290 F CB 0.715 39.585 39.000 -0.218 0.000 1.335 290 F HN -0.244 nan 8.300 nan 0.000 0.460 291 D N 2.086 122.357 120.400 -0.214 0.000 2.498 291 D HA 0.494 5.134 4.640 -0.000 0.000 0.247 291 D C -0.673 175.454 176.300 -0.287 0.000 1.070 291 D CA -0.190 53.649 54.000 -0.270 0.000 0.842 291 D CB 2.797 43.552 40.800 -0.075 0.000 1.361 291 D HN 0.559 nan 8.370 nan 0.000 0.484 292 L N 1.429 122.467 121.223 -0.309 0.000 2.371 292 L HA 0.271 4.611 4.340 -0.000 0.000 0.272 292 L C 1.294 178.113 176.870 -0.085 0.000 1.124 292 L CA -0.289 54.372 54.840 -0.298 0.000 0.816 292 L CB 0.888 42.510 42.059 -0.727 0.000 1.129 292 L HN 0.427 nan 8.230 nan 0.000 0.448 293 T N -1.654 112.924 114.554 0.040 0.000 2.881 293 T HA 0.171 4.521 4.350 -0.000 0.000 0.278 293 T C 0.935 175.773 174.700 0.231 0.000 0.982 293 T CA -0.824 61.367 62.100 0.151 0.000 0.989 293 T CB 1.456 70.423 68.868 0.165 0.000 1.058 293 T HN 0.675 nan 8.240 nan 0.000 0.529 294 K N 0.307 120.869 120.400 0.270 0.000 2.113 294 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 294 K C 1.680 178.432 176.600 0.252 0.000 1.047 294 K CA 1.995 58.461 56.287 0.298 0.000 0.928 294 K CB -0.205 32.398 32.500 0.173 0.000 0.716 294 K HN 0.650 nan 8.250 nan 0.000 0.446 295 E N 1.018 121.321 120.200 0.172 0.000 2.107 295 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 295 E C 1.715 178.392 176.600 0.128 0.000 0.982 295 E CA 1.277 57.758 56.400 0.134 0.000 0.809 295 E CB -0.145 29.614 29.700 0.099 0.000 0.756 295 E HN 0.378 nan 8.360 nan 0.000 0.459 296 D N -0.199 120.264 120.400 0.105 0.000 2.117 296 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 296 D C 1.645 177.969 176.300 0.040 0.000 0.987 296 D CA 0.882 54.905 54.000 0.040 0.000 0.829 296 D CB -0.249 40.536 40.800 -0.024 0.000 0.961 296 D HN 0.170 nan 8.370 nan 0.000 0.460 297 F N 1.715 121.767 119.950 0.170 0.000 2.171 297 F HA -0.082 4.445 4.527 -0.000 0.000 0.300 297 F C 2.411 178.306 175.800 0.158 0.000 1.090 297 F CA 0.894 59.017 58.000 0.205 0.000 1.293 297 F CB -0.396 38.704 39.000 0.167 0.000 1.013 297 F HN -0.011 nan 8.300 nan 0.000 0.486 298 E N -0.293 120.084 120.200 0.295 0.000 2.106 298 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 298 E C 2.027 178.709 176.600 0.137 0.000 0.984 298 E CA 1.097 57.610 56.400 0.188 0.000 0.806 298 E CB -0.195 29.589 29.700 0.140 0.000 0.750 298 E HN 0.336 nan 8.360 nan 0.000 0.458 299 E N 0.737 121.005 120.200 0.113 0.000 2.107 299 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 299 E C 2.134 178.757 176.600 0.038 0.000 0.982 299 E CA 0.618 57.061 56.400 0.071 0.000 0.809 299 E CB -0.050 29.684 29.700 0.056 0.000 0.756 299 E HN 0.359 nan 8.360 nan 0.000 0.459 300 I N 0.940 121.530 120.570 0.033 0.000 2.394 300 I HA -0.189 3.981 4.170 -0.000 0.000 0.251 300 I C 2.323 178.423 176.117 -0.027 0.000 1.136 300 I CA 0.802 62.047 61.300 -0.093 0.000 1.425 300 I CB -0.299 37.579 38.000 -0.205 0.000 1.079 300 I HN -0.034 nan 8.210 nan 0.000 0.425 301 A N 0.938 123.838 122.820 0.133 0.000 2.076 301 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 301 A C 2.187 179.815 177.584 0.074 0.000 1.160 301 A CA 1.430 53.555 52.037 0.146 0.000 0.653 301 A CB -0.449 18.656 19.000 0.175 0.000 0.801 301 A HN 0.370 nan 8.150 nan 0.000 0.455 302 K N -0.162 120.269 120.400 0.051 0.000 2.365 302 K HA 0.094 4.414 4.320 -0.000 0.000 0.199 302 K C 1.180 177.803 176.600 0.038 0.000 1.045 302 K CA 0.560 56.875 56.287 0.047 0.000 0.962 302 K CB -0.171 32.362 32.500 0.056 0.000 0.759 302 K HN 0.474 nan 8.250 nan 0.000 0.469 303 L N 0.777 121.995 121.223 -0.009 0.000 2.478 303 L HA -0.001 4.339 4.340 -0.000 0.000 0.223 303 L C 0.510 177.438 176.870 0.096 0.000 1.140 303 L CA 0.346 55.194 54.840 0.013 0.000 0.842 303 L CB -0.578 41.371 42.059 -0.182 0.000 0.953 303 L HN 0.117 nan 8.230 nan 0.000 0.452 304 D N 1.780 122.212 120.400 0.053 0.000 2.349 304 D HA 0.040 4.680 4.640 -0.000 0.000 0.266 304 D C 0.994 177.320 176.300 0.043 0.000 1.293 304 D CA 0.248 54.283 54.000 0.059 0.000 0.926 304 D CB 0.437 41.268 40.800 0.052 0.000 1.090 304 D HN 0.336 nan 8.370 nan 0.000 0.502 305 I N 0.251 120.846 120.570 0.041 0.000 4.081 305 I HA 0.403 4.573 4.170 -0.000 0.000 0.333 305 I C 1.195 177.280 176.117 -0.054 0.000 1.413 305 I CA -0.509 60.782 61.300 -0.016 0.000 1.110 305 I CB 0.179 38.148 38.000 -0.052 0.000 1.082 305 I HN 0.410 nan 8.210 nan 0.000 0.402 306 G N 2.761 111.530 108.800 -0.052 0.000 2.221 306 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.265 306 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.265 306 G C -0.299 174.507 174.900 -0.156 0.000 1.041 306 G CA 0.336 45.374 45.100 -0.103 0.000 0.807 306 G HN 0.416 nan 8.290 nan 0.000 0.502 307 L N 0.620 121.750 121.223 -0.155 0.000 2.261 307 L HA 0.668 5.008 4.340 -0.000 0.000 0.289 307 L C 0.607 177.194 176.870 -0.471 0.000 1.059 307 L CA -0.848 53.807 54.840 -0.309 0.000 0.816 307 L CB 0.770 42.638 42.059 -0.320 0.000 1.191 307 L HN 0.296 nan 8.230 nan 0.000 0.431 308 R N 4.028 124.214 120.500 -0.524 0.000 2.343 308 R HA 0.293 4.633 4.340 -0.000 0.000 0.320 308 R C -0.278 175.666 176.300 -0.594 0.000 0.956 308 R CA -0.422 55.384 56.100 -0.490 0.000 0.836 308 R CB 0.636 30.721 30.300 -0.357 0.000 1.151 308 R HN 0.635 nan 8.270 nan 0.000 0.450 309 F N 1.325 121.173 119.950 -0.170 0.000 2.619 309 F HA 0.186 4.713 4.527 -0.000 0.000 0.293 309 F C 0.808 176.348 175.800 -0.434 0.000 1.119 309 F CA -0.069 57.638 58.000 -0.488 0.000 1.445 309 F CB 0.160 38.480 39.000 -1.132 0.000 1.119 309 F HN 0.414 nan 8.300 nan 0.000 0.573 310 N N 0.860 119.581 118.700 0.034 0.000 2.707 310 N HA 0.130 4.870 4.740 -0.000 0.000 0.235 310 N C -1.854 173.885 175.510 0.382 0.000 1.028 310 N CA -0.105 53.199 53.050 0.423 0.000 0.906 310 N CB 0.159 39.105 38.487 0.765 0.000 1.131 310 N HN -0.122 nan 8.380 nan 0.000 0.509 311 D N 2.888 123.462 120.400 0.290 0.000 2.620 311 D HA 0.390 5.030 4.640 -0.000 0.000 0.252 311 D C -2.104 174.092 176.300 -0.173 0.000 1.207 311 D CA -2.067 52.054 54.000 0.200 0.000 0.884 311 D CB 2.309 43.208 40.800 0.166 0.000 1.262 311 D HN 0.201 nan 8.370 nan 0.000 0.552 312 P HA -0.044 nan 4.420 nan 0.000 0.228 312 P C 1.280 178.188 177.300 -0.652 0.000 1.151 312 P CA 0.413 62.611 63.100 -1.504 0.000 0.770 312 P CB 0.053 30.965 31.700 -1.315 0.000 0.786 313 W N 1.052 122.133 121.300 -0.364 0.000 2.374 313 W HA -0.143 4.517 4.660 -0.000 0.000 0.288 313 W C 0.616 177.051 176.519 -0.140 0.000 1.218 313 W CA 1.309 58.527 57.345 -0.211 0.000 1.245 313 W CB -0.241 29.154 29.460 -0.108 0.000 1.126 313 W HN 0.020 nan 8.180 nan 0.000 0.545 314 D N -0.513 119.881 120.400 -0.010 0.000 2.224 314 D HA -0.163 4.477 4.640 -0.000 0.000 0.205 314 D C 1.825 178.191 176.300 0.109 0.000 0.965 314 D CA 1.255 55.311 54.000 0.093 0.000 0.852 314 D CB -0.887 40.074 40.800 0.268 0.000 0.947 314 D HN 0.220 nan 8.370 nan 0.000 0.494 315 W N 0.788 121.963 121.300 -0.208 0.000 2.408 315 W HA 0.037 4.696 4.660 -0.000 0.000 0.311 315 W C 1.055 177.152 176.519 -0.702 0.000 1.190 315 W CA 0.457 57.550 57.345 -0.421 0.000 1.321 315 W CB -0.685 28.376 29.460 -0.665 0.000 1.143 315 W HN -0.018 nan 8.180 nan 0.000 0.501 316 D N -2.101 117.963 120.400 -0.559 0.000 3.120 316 D HA 0.041 4.681 4.640 -0.000 0.000 0.331 316 D C -0.633 175.257 176.300 -0.683 0.000 1.595 316 D CA -0.129 53.439 54.000 -0.720 0.000 0.771 316 D CB -1.075 38.988 40.800 -1.228 0.000 1.274 316 D HN 0.036 nan 8.370 nan 0.000 0.503 317 N N 0.667 118.794 118.700 -0.956 0.000 2.725 317 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 317 N C -0.560 174.386 175.510 -0.942 0.000 1.031 317 N CA 0.328 52.354 53.050 -1.706 0.000 0.720 317 N CB -0.747 36.826 38.487 -1.523 0.000 0.930 317 N HN 0.436 nan 8.380 nan 0.000 0.543 318 I N 1.440 121.693 120.570 -0.528 0.000 2.352 318 I HA 0.143 4.313 4.170 -0.000 0.000 0.290 318 I C -1.188 174.901 176.117 -0.047 0.000 1.036 318 I CA -1.777 59.333 61.300 -0.317 0.000 1.336 318 I CB 0.834 38.605 38.000 -0.381 0.000 1.407 318 I HN -0.053 nan 8.210 nan 0.000 0.497 319 P HA 0.026 nan 4.420 nan 0.000 0.258 319 P C 1.080 178.291 177.300 -0.149 0.000 1.559 319 P CA 0.098 63.232 63.100 0.057 0.000 0.855 319 P CB 0.090 31.815 31.700 0.041 0.000 1.594 320 I N -0.797 119.592 120.570 -0.301 0.000 2.226 320 I HA -0.157 4.012 4.170 -0.000 0.000 0.245 320 I C 1.384 177.112 176.117 -0.649 0.000 1.100 320 I CA 1.422 62.366 61.300 -0.592 0.000 1.374 320 I CB -1.386 36.062 38.000 -0.920 0.000 1.057 320 I HN -0.025 nan 8.210 nan 0.000 0.413 321 F N 0.525 120.434 119.950 -0.068 0.000 2.837 321 F HA 0.274 4.801 4.527 -0.000 0.000 0.298 321 F C 0.561 176.279 175.800 -0.136 0.000 1.161 321 F CA -0.670 57.278 58.000 -0.087 0.000 1.353 321 F CB -0.530 38.429 39.000 -0.069 0.000 0.951 321 F HN -0.190 nan 8.300 nan 0.000 0.508 322 V N 0.000 119.878 119.914 -0.059 0.000 2.409 322 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 322 V CA 0.000 62.216 62.300 -0.140 0.000 1.235 322 V CB 0.000 31.653 31.823 -0.283 0.000 1.184 322 V HN 0.000 nan 8.190 nan 0.000 0.556