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 3hko_1_A DATA FIRST_RESID -4 DATA SEQUENCE LYFQGGSLLE LQKKYHLKGA IGQGSYGVVR VAIENQTRAI RAIKIMNKNK DATA SEQUENCE IRQXXXKDVE RIKTEVRLMK KLHHPNIARL YEVYEDEQYI CLVMELCHGG DATA SEQUENCE HLLDKLNVFI DDSTGKCAMD VVKTQICPCP ECNEEAINGS IXXFRESLDF DATA SEQUENCE VQREKLISNI MRQIFSALHY LHNQGICHRD IKPENFLFST NKSFEIKLVD DATA SEQUENCE FGLSKEFYKL NNGXXXXXXX XAGTPYFVAP EVLNTTNESY GPKCDAWSAG DATA SEQUENCE VLLHLLLMGA VPFPGVNDAD TISQVLNKKL CFENPNYNVL SPLARDLLSN DATA SEQUENCE LLNRNVDERF DAMRALQHPW ISQFSDKIYK MS 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -4 L C 0.000 176.958 176.870 0.147 0.000 1.165 -4 L CA 0.000 54.855 54.840 0.025 0.000 0.813 -4 L CB 0.000 42.159 42.059 0.166 0.000 0.961 -3 Y N -0.299 119.879 120.300 -0.204 0.000 2.350 -3 Y HA 0.496 5.050 4.550 0.006 0.000 0.338 -3 Y C -0.098 175.660 175.900 -0.236 0.000 0.961 -3 Y CA -0.486 57.580 58.100 -0.056 0.000 1.100 -3 Y CB 1.293 39.731 38.460 -0.036 0.000 1.179 -3 Y HN 0.218 nan 8.280 nan 0.000 0.454 -2 F N 3.148 122.726 119.950 -0.620 0.000 2.683 -2 F HA 0.201 4.731 4.527 0.005 0.000 0.306 -2 F C 1.204 176.655 175.800 -0.582 0.000 1.102 -2 F CA 0.669 58.400 58.000 -0.447 0.000 1.244 -2 F CB 0.497 39.352 39.000 -0.242 0.000 1.029 -2 F HN 0.732 nan 8.300 nan 0.000 0.545 -1 Q N 0.778 119.971 119.800 -1.012 0.000 2.453 -1 Q HA -0.144 4.200 4.340 0.006 0.000 0.294 -1 Q C 0.508 176.347 176.000 -0.270 0.000 1.295 -1 Q CA 0.798 56.247 55.803 -0.591 0.000 0.853 -1 Q CB -2.626 25.976 28.738 -0.226 0.000 1.193 -1 Q HN 0.639 nan 8.270 nan 0.000 0.461 0 G N -0.977 107.673 108.800 -0.249 0.000 2.562 0 G HA2 0.754 4.717 3.960 0.006 0.000 0.275 0 G HA3 0.754 4.717 3.960 0.006 0.000 0.275 0 G C 0.907 175.754 174.900 -0.088 0.000 1.196 0 G CA 0.224 45.229 45.100 -0.158 0.000 0.908 0 G HN 1.417 nan 8.290 nan 0.000 0.524 1 G N -0.667 108.005 108.800 -0.213 0.000 2.651 1 G HA2 0.427 4.391 3.960 0.006 0.000 0.260 1 G HA3 0.427 4.391 3.960 0.006 0.000 0.260 1 G C 0.656 175.702 174.900 0.242 0.000 1.216 1 G CA 0.481 45.575 45.100 -0.010 0.000 0.913 1 G HN 1.196 nan 8.290 nan 0.000 0.535 2 S N -0.783 115.089 115.700 0.287 0.000 2.601 2 S HA 0.201 4.674 4.470 0.006 0.000 0.271 2 S C 1.145 175.905 174.600 0.266 0.000 1.305 2 S CA -0.730 57.615 58.200 0.242 0.000 1.022 2 S CB 1.388 64.685 63.200 0.162 0.000 0.940 2 S HN 0.241 nan 8.310 nan 0.000 0.525 3 L N 1.238 122.564 121.223 0.172 0.000 2.275 3 L HA 0.074 4.417 4.340 0.006 0.000 0.215 3 L C 2.138 179.024 176.870 0.027 0.000 1.119 3 L CA 0.996 55.885 54.840 0.081 0.000 0.790 3 L CB -1.460 40.640 42.059 0.070 0.000 0.919 3 L HN 0.826 nan 8.230 nan 0.000 0.443 4 L N -0.190 121.067 121.223 0.057 0.000 2.017 4 L HA -0.207 4.137 4.340 0.006 0.000 0.208 4 L C 2.504 179.389 176.870 0.024 0.000 1.073 4 L CA 1.773 56.634 54.840 0.035 0.000 0.745 4 L CB -0.669 41.418 42.059 0.046 0.000 0.894 4 L HN 0.422 nan 8.230 nan 0.000 0.432 5 E N -0.609 119.631 120.200 0.067 0.000 2.051 5 E HA -0.276 4.077 4.350 0.006 0.000 0.192 5 E C 2.343 178.909 176.600 -0.057 0.000 0.991 5 E CA 1.620 58.064 56.400 0.073 0.000 0.799 5 E CB -0.303 29.532 29.700 0.225 0.000 0.748 5 E HN 0.570 nan 8.360 nan 0.000 0.449 6 L N 1.168 122.243 121.223 -0.247 0.000 1.990 6 L HA -0.292 4.052 4.340 0.006 0.000 0.213 6 L C 2.821 179.618 176.870 -0.122 0.000 1.072 6 L CA 2.248 56.801 54.840 -0.477 0.000 0.755 6 L CB -0.455 41.223 42.059 -0.635 0.000 0.889 6 L HN 0.295 nan 8.230 nan 0.000 0.432 7 Q N -1.011 118.741 119.800 -0.081 0.000 2.291 7 Q HA -0.256 4.087 4.340 0.006 0.000 0.205 7 Q C 1.917 177.899 176.000 -0.030 0.000 0.970 7 Q CA 1.381 57.164 55.803 -0.033 0.000 0.876 7 Q CB -0.202 28.518 28.738 -0.031 0.000 0.935 7 Q HN 0.339 nan 8.270 nan 0.000 0.455 8 K N 1.136 121.511 120.400 -0.042 0.000 2.167 8 K HA 0.008 4.332 4.320 0.006 0.000 0.203 8 K C 1.801 178.347 176.600 -0.091 0.000 1.052 8 K CA 1.125 57.381 56.287 -0.052 0.000 0.956 8 K CB 0.159 32.638 32.500 -0.035 0.000 0.735 8 K HN 0.160 nan 8.250 nan 0.000 0.451 9 K N -1.156 119.166 120.400 -0.129 0.000 2.211 9 K HA 0.052 4.375 4.320 0.006 0.000 0.201 9 K C -0.478 175.802 176.600 -0.534 0.000 1.052 9 K CA 0.550 56.644 56.287 -0.322 0.000 0.973 9 K CB 0.378 32.667 32.500 -0.351 0.000 0.766 9 K HN -0.022 nan 8.250 nan 0.000 0.466 10 Y N -0.512 119.746 120.300 -0.070 0.000 2.446 10 Y HA 0.241 4.794 4.550 0.005 0.000 0.345 10 Y C -0.541 175.380 175.900 0.036 0.000 0.984 10 Y CA -1.334 56.749 58.100 -0.028 0.000 1.058 10 Y CB 1.426 39.845 38.460 -0.069 0.000 1.220 10 Y HN -0.014 nan 8.280 nan 0.000 0.455 11 H N 3.586 122.710 119.070 0.091 0.000 2.597 11 H HA 0.367 4.927 4.556 0.005 0.000 0.303 11 H C -1.412 173.945 175.328 0.047 0.000 1.057 11 H CA -1.185 54.888 56.048 0.042 0.000 1.261 11 H CB 0.367 30.139 29.762 0.016 0.000 1.397 11 H HN 0.449 nan 8.280 nan 0.000 0.461 12 L N 5.664 127.018 121.223 0.218 0.000 2.331 12 L HA 0.255 4.599 4.340 0.006 0.000 0.278 12 L C 0.795 177.617 176.870 -0.080 0.000 1.106 12 L CA 0.143 55.002 54.840 0.031 0.000 0.824 12 L CB 0.497 42.570 42.059 0.024 0.000 1.142 12 L HN 0.688 nan 8.230 nan 0.000 0.443 13 K N 1.540 121.867 120.400 -0.123 0.000 1.966 13 K HA 0.647 4.971 4.320 0.006 0.000 0.252 13 K C 0.089 176.645 176.600 -0.073 0.000 1.033 13 K CA -0.930 55.275 56.287 -0.137 0.000 1.000 13 K CB 0.032 32.423 32.500 -0.181 0.000 1.778 13 K HN 0.575 nan 8.250 nan 0.000 0.750 14 G N 0.259 109.022 108.800 -0.062 0.000 2.569 14 G HA2 0.392 4.355 3.960 0.006 0.000 0.249 14 G HA3 0.392 4.355 3.960 0.006 0.000 0.249 14 G C -0.373 174.505 174.900 -0.037 0.000 1.216 14 G CA -0.324 44.752 45.100 -0.040 0.000 0.845 14 G HN 0.539 nan 8.290 nan 0.000 0.568 15 A N 0.631 123.436 122.820 -0.026 0.000 2.462 15 A HA 0.399 4.723 4.320 0.006 0.000 0.243 15 A C 0.908 178.480 177.584 -0.020 0.000 1.076 15 A CA -0.211 51.813 52.037 -0.022 0.000 0.773 15 A CB 0.405 19.397 19.000 -0.013 0.000 1.010 15 A HN 0.850 nan 8.150 nan 0.000 0.493 16 I N 0.478 121.035 120.570 -0.021 0.000 4.227 16 I HA 0.411 4.584 4.170 0.006 0.000 0.334 16 I C 0.671 176.787 176.117 -0.002 0.000 1.341 16 I CA 0.694 61.984 61.300 -0.016 0.000 1.123 16 I CB 0.318 38.298 38.000 -0.033 0.000 1.097 16 I HN 0.798 nan 8.210 nan 0.000 0.399 17 G N 0.724 109.523 108.800 -0.002 0.000 2.523 17 G HA2 0.286 4.250 3.960 0.006 0.000 0.291 17 G HA3 0.286 4.250 3.960 0.006 0.000 0.291 17 G C -2.054 172.849 174.900 0.004 0.000 1.450 17 G CA -0.429 44.676 45.100 0.008 0.000 0.790 17 G HN 0.013 nan 8.290 nan 0.000 0.496 18 Q N 0.043 119.846 119.800 0.006 0.000 2.323 18 Q HA 0.625 4.969 4.340 0.006 0.000 0.271 18 Q C -0.112 175.881 176.000 -0.012 0.000 1.048 18 Q CA -0.652 55.150 55.803 -0.000 0.000 0.792 18 Q CB 1.950 30.688 28.738 -0.000 0.000 1.280 18 Q HN 0.943 nan 8.270 nan 0.000 0.441 19 G N 0.870 109.658 108.800 -0.019 0.000 2.642 19 G HA2 0.271 4.234 3.960 0.006 0.000 0.291 19 G HA3 0.271 4.234 3.960 0.006 0.000 0.291 19 G C 0.288 175.113 174.900 -0.125 0.000 1.345 19 G CA -0.363 44.703 45.100 -0.057 0.000 1.043 19 G HN 0.645 nan 8.290 nan 0.000 0.528 20 S N -1.141 114.387 115.700 -0.286 0.000 2.447 20 S HA -0.052 4.422 4.470 0.006 0.000 0.233 20 S C 1.227 175.521 174.600 -0.511 0.000 1.006 20 S CA 1.196 59.087 58.200 -0.516 0.000 0.957 20 S CB -0.254 62.398 63.200 -0.913 0.000 0.773 20 S HN 0.512 nan 8.310 nan 0.000 0.507 21 Y N 0.381 120.696 120.300 0.025 0.000 2.500 21 Y HA 0.520 5.073 4.550 0.005 0.000 0.246 21 Y C 1.149 177.083 175.900 0.057 0.000 1.146 21 Y CA -0.306 57.815 58.100 0.035 0.000 1.230 21 Y CB 0.507 38.985 38.460 0.030 0.000 1.214 21 Y HN 0.249 nan 8.280 nan 0.000 0.526 22 G N -0.429 108.452 108.800 0.136 0.000 2.324 22 G HA2 0.372 4.336 3.960 0.006 0.000 0.293 22 G HA3 0.372 4.336 3.960 0.006 0.000 0.293 22 G C -1.431 173.502 174.900 0.055 0.000 1.297 22 G CA -0.437 44.730 45.100 0.112 0.000 0.853 22 G HN 0.197 nan 8.290 nan 0.000 0.535 23 V N -1.868 118.068 119.914 0.036 0.000 2.997 23 V HA 0.855 4.978 4.120 0.006 0.000 0.311 23 V C 0.249 176.343 176.094 0.001 0.000 1.066 23 V CA -0.904 61.403 62.300 0.011 0.000 1.039 23 V CB 1.499 33.322 31.823 -0.001 0.000 1.081 23 V HN 0.956 nan 8.190 nan 0.000 0.467 24 V N 3.346 123.255 119.914 -0.008 0.000 2.384 24 V HA 0.576 4.699 4.120 0.006 0.000 0.287 24 V C 0.201 176.276 176.094 -0.032 0.000 1.020 24 V CA -0.502 61.786 62.300 -0.021 0.000 0.850 24 V CB 1.084 32.898 31.823 -0.015 0.000 0.987 24 V HN 0.961 nan 8.190 nan 0.000 0.436 25 R N 2.915 123.387 120.500 -0.047 0.000 2.637 25 R HA 0.660 5.004 4.340 0.006 0.000 0.291 25 R C -0.953 175.308 176.300 -0.065 0.000 0.963 25 R CA -0.882 55.186 56.100 -0.053 0.000 0.901 25 R CB 2.362 32.627 30.300 -0.058 0.000 1.160 25 R HN 0.500 nan 8.270 nan 0.000 0.457 26 V N 1.919 121.794 119.914 -0.065 0.000 2.763 26 V HA 0.294 4.418 4.120 0.006 0.000 0.306 26 V C 0.272 176.327 176.094 -0.065 0.000 1.059 26 V CA 0.405 62.663 62.300 -0.069 0.000 1.138 26 V CB 1.105 32.888 31.823 -0.067 0.000 0.940 26 V HN 0.942 nan 8.190 nan 0.000 0.489 27 A N 5.931 128.726 122.820 -0.042 0.000 2.486 27 A HA 0.806 5.129 4.320 0.006 0.000 0.300 27 A C -1.180 176.453 177.584 0.081 0.000 1.048 27 A CA -0.611 51.428 52.037 0.005 0.000 0.696 27 A CB 1.378 20.364 19.000 -0.023 0.000 1.278 27 A HN 0.532 nan 8.150 nan 0.000 0.405 28 I N 1.453 122.090 120.570 0.111 0.000 2.321 28 I HA 0.311 4.484 4.170 0.006 0.000 0.291 28 I C 0.548 176.768 176.117 0.172 0.000 0.998 28 I CA -0.338 61.034 61.300 0.120 0.000 1.227 28 I CB 1.060 39.099 38.000 0.065 0.000 1.368 28 I HN 0.881 nan 8.210 nan 0.000 0.466 29 E N 5.410 125.684 120.200 0.123 0.000 2.265 29 E HA 0.031 4.385 4.350 0.006 0.000 0.272 29 E C 0.739 177.260 176.600 -0.132 0.000 1.067 29 E CA -0.196 56.116 56.400 -0.146 0.000 0.900 29 E CB 0.688 30.312 29.700 -0.126 0.000 1.017 29 E HN 0.382 nan 8.360 nan 0.000 0.431 30 N N 3.388 121.975 118.700 -0.189 0.000 2.104 30 N HA -0.223 4.520 4.740 0.006 0.000 0.190 30 N C 1.804 177.262 175.510 -0.087 0.000 1.024 30 N CA 1.882 54.872 53.050 -0.100 0.000 0.853 30 N CB -0.271 38.150 38.487 -0.110 0.000 1.008 30 N HN 0.701 nan 8.380 nan 0.000 0.424 31 Q N 0.053 119.782 119.800 -0.118 0.000 2.331 31 Q HA 0.030 4.373 4.340 0.006 0.000 0.203 31 Q C 1.923 177.885 176.000 -0.063 0.000 0.944 31 Q CA 1.537 57.290 55.803 -0.083 0.000 0.892 31 Q CB -0.747 27.938 28.738 -0.088 0.000 0.983 31 Q HN 0.669 nan 8.270 nan 0.000 0.482 32 T N -4.699 109.814 114.554 -0.070 0.000 2.971 32 T HA 0.180 4.533 4.350 0.006 0.000 0.252 32 T C 0.920 175.603 174.700 -0.029 0.000 1.022 32 T CA 0.428 62.499 62.100 -0.048 0.000 0.980 32 T CB 0.367 69.201 68.868 -0.057 0.000 1.044 32 T HN 0.480 nan 8.240 nan 0.000 0.501 33 R N 0.524 121.009 120.500 -0.025 0.000 3.994 33 R HA -0.102 4.242 4.340 0.006 0.000 0.403 33 R C 0.502 176.810 176.300 0.013 0.000 1.126 33 R CA 0.781 56.881 56.100 -0.001 0.000 1.143 33 R CB -2.901 27.401 30.300 0.002 0.000 1.695 33 R HN 0.816 nan 8.270 nan 0.000 0.555 34 A N 1.418 124.241 122.820 0.006 0.000 2.511 34 A HA 0.400 4.723 4.320 0.006 0.000 0.242 34 A C 0.837 178.457 177.584 0.059 0.000 1.069 34 A CA 0.142 52.191 52.037 0.020 0.000 0.763 34 A CB 0.130 19.119 19.000 -0.018 0.000 1.001 34 A HN 0.273 nan 8.150 nan 0.000 0.498 35 I N 3.609 124.222 120.570 0.072 0.000 2.315 35 I HA 0.344 4.518 4.170 0.006 0.000 0.291 35 I C 0.359 176.517 176.117 0.068 0.000 1.006 35 I CA -0.474 60.873 61.300 0.078 0.000 1.265 35 I CB 0.697 38.759 38.000 0.103 0.000 1.387 35 I HN 0.623 nan 8.210 nan 0.000 0.475 36 R N 4.277 124.809 120.500 0.054 0.000 2.902 36 R HA 0.816 5.160 4.340 0.006 0.000 0.258 36 R C -0.793 175.494 176.300 -0.022 0.000 1.071 36 R CA -1.147 54.979 56.100 0.043 0.000 1.024 36 R CB 1.899 32.230 30.300 0.051 0.000 1.184 36 R HN 0.635 nan 8.270 nan 0.000 0.492 37 A N 1.654 124.462 122.820 -0.021 0.000 2.304 37 A HA 0.643 4.966 4.320 0.006 0.000 0.323 37 A C -0.245 177.299 177.584 -0.065 0.000 1.195 37 A CA -0.628 51.378 52.037 -0.052 0.000 0.826 37 A CB 0.437 19.410 19.000 -0.044 0.000 1.184 37 A HN 0.571 nan 8.150 nan 0.000 0.496 38 I N 2.380 122.895 120.570 -0.092 0.000 2.355 38 I HA 0.289 4.462 4.170 0.006 0.000 0.288 38 I C 0.138 176.212 176.117 -0.071 0.000 0.999 38 I CA -0.459 60.775 61.300 -0.111 0.000 1.163 38 I CB 1.755 39.648 38.000 -0.177 0.000 1.316 38 I HN 0.692 nan 8.210 nan 0.000 0.454 39 K N 7.733 128.101 120.400 -0.052 0.000 2.262 39 K HA 0.547 4.870 4.320 0.006 0.000 0.282 39 K C -0.987 175.601 176.600 -0.020 0.000 1.066 39 K CA -0.406 55.864 56.287 -0.027 0.000 0.901 39 K CB 0.810 33.299 32.500 -0.018 0.000 1.089 39 K HN 0.545 nan 8.250 nan 0.000 0.476 40 I N 5.809 126.380 120.570 0.000 0.000 2.321 40 I HA 0.286 4.460 4.170 0.006 0.000 0.291 40 I C -0.244 175.940 176.117 0.111 0.000 0.998 40 I CA -0.478 60.840 61.300 0.029 0.000 1.227 40 I CB 1.481 39.464 38.000 -0.028 0.000 1.368 40 I HN 0.487 nan 8.210 nan 0.000 0.466 41 M N 5.745 125.435 119.600 0.150 0.000 2.253 41 M HA 0.329 4.813 4.480 0.006 0.000 0.314 41 M C -0.510 175.904 176.300 0.190 0.000 1.019 41 M CA -0.619 54.787 55.300 0.177 0.000 0.932 41 M CB 1.938 34.589 32.600 0.086 0.000 1.606 41 M HN 0.448 nan 8.290 nan 0.000 0.430 42 N N 2.968 121.766 118.700 0.163 0.000 2.411 42 N HA 0.129 4.872 4.740 0.006 0.000 0.259 42 N C 0.269 175.697 175.510 -0.138 0.000 1.103 42 N CA 0.297 53.309 53.050 -0.062 0.000 0.954 42 N CB 1.119 39.602 38.487 -0.007 0.000 1.085 42 N HN 0.675 nan 8.380 nan 0.000 0.485 43 K N 2.568 122.855 120.400 -0.188 0.000 2.148 43 K HA -0.063 4.260 4.320 0.006 0.000 0.204 43 K C 1.143 177.663 176.600 -0.133 0.000 1.050 43 K CA 0.999 57.204 56.287 -0.136 0.000 0.942 43 K CB 0.214 32.671 32.500 -0.070 0.000 0.724 43 K HN 0.525 nan 8.250 nan 0.000 0.446 44 N N 1.170 119.787 118.700 -0.137 0.000 2.142 44 N HA -0.160 4.583 4.740 0.006 0.000 0.186 44 N C 1.612 177.089 175.510 -0.056 0.000 1.023 44 N CA 1.112 54.108 53.050 -0.089 0.000 0.852 44 N CB -0.057 38.377 38.487 -0.088 0.000 0.998 44 N HN 0.182 nan 8.380 nan 0.000 0.424 45 K N 0.902 121.281 120.400 -0.035 0.000 2.097 45 K HA 0.056 4.379 4.320 0.006 0.000 0.205 45 K C 2.062 178.675 176.600 0.021 0.000 1.050 45 K CA 0.507 56.831 56.287 0.061 0.000 0.938 45 K CB 0.001 32.615 32.500 0.190 0.000 0.718 45 K HN 0.056 nan 8.250 nan 0.000 0.442 46 I N 0.602 121.008 120.570 -0.273 0.000 2.099 46 I HA -0.326 3.847 4.170 0.006 0.000 0.239 46 I C 2.366 178.380 176.117 -0.172 0.000 1.066 46 I CA 1.443 62.430 61.300 -0.523 0.000 1.324 46 I CB -0.235 37.397 38.000 -0.614 0.000 1.037 46 I HN 0.143 nan 8.210 nan 0.000 0.401 47 R N 0.659 121.092 120.500 -0.112 0.000 2.127 47 R HA -0.158 4.185 4.340 0.006 0.000 0.238 47 R C 1.565 177.854 176.300 -0.018 0.000 1.134 47 R CA 1.275 57.343 56.100 -0.053 0.000 0.975 47 R CB -0.656 29.617 30.300 -0.044 0.000 0.865 47 R HN 0.508 nan 8.270 nan 0.000 0.447 53 D N 1.777 122.202 120.400 0.041 0.000 2.378 53 D HA 0.057 4.700 4.640 0.006 0.000 0.222 53 D C 1.635 177.950 176.300 0.025 0.000 0.980 53 D CA 1.092 55.128 54.000 0.060 0.000 0.907 53 D CB 0.295 41.177 40.800 0.136 0.000 0.899 53 D HN 0.308 nan 8.370 nan 0.000 0.527 54 V N 1.099 121.011 119.914 -0.002 0.000 2.261 54 V HA -0.267 3.857 4.120 0.006 0.000 0.246 54 V C 2.774 178.871 176.094 0.006 0.000 1.047 54 V CA 2.521 64.819 62.300 -0.003 0.000 1.015 54 V CB -1.065 30.743 31.823 -0.024 0.000 0.642 54 V HN 0.388 nan 8.190 nan 0.000 0.446 55 E N 0.400 120.597 120.200 -0.005 0.000 2.077 55 E HA -0.288 4.065 4.350 0.006 0.000 0.193 55 E C 2.188 178.794 176.600 0.011 0.000 0.989 55 E CA 1.741 58.134 56.400 -0.012 0.000 0.800 55 E CB -0.615 29.075 29.700 -0.017 0.000 0.746 55 E HN 0.695 nan 8.360 nan 0.000 0.452 56 R N -0.456 120.061 120.500 0.027 0.000 2.096 56 R HA -0.030 4.314 4.340 0.006 0.000 0.235 56 R C 2.425 178.767 176.300 0.071 0.000 1.127 56 R CA 1.408 57.533 56.100 0.042 0.000 0.968 56 R CB -0.360 29.968 30.300 0.046 0.000 0.861 56 R HN 0.357 nan 8.270 nan 0.000 0.440 57 I N 1.442 122.068 120.570 0.094 0.000 2.202 57 I HA -0.210 3.963 4.170 0.006 0.000 0.242 57 I C 2.082 178.336 176.117 0.230 0.000 1.091 57 I CA 1.438 62.828 61.300 0.150 0.000 1.368 57 I CB -0.894 37.203 38.000 0.163 0.000 1.058 57 I HN 0.130 nan 8.210 nan 0.000 0.410 58 K N 0.194 120.707 120.400 0.189 0.000 2.063 58 K HA -0.163 4.160 4.320 0.006 0.000 0.208 58 K C 2.080 178.726 176.600 0.076 0.000 1.048 58 K CA 1.915 58.266 56.287 0.107 0.000 0.928 58 K CB -0.246 32.175 32.500 -0.132 0.000 0.713 58 K HN 0.318 nan 8.250 nan 0.000 0.442 59 T N 0.842 115.424 114.554 0.046 0.000 2.737 59 T HA -0.175 4.178 4.350 0.006 0.000 0.265 59 T C 1.784 176.507 174.700 0.039 0.000 1.038 59 T CA 1.458 63.574 62.100 0.027 0.000 1.144 59 T CB -0.141 68.737 68.868 0.016 0.000 0.866 59 T HN 0.391 nan 8.240 nan 0.000 0.434 60 E N 0.482 120.725 120.200 0.073 0.000 2.058 60 E HA -0.153 4.200 4.350 0.006 0.000 0.194 60 E C 2.176 178.794 176.600 0.030 0.000 0.997 60 E CA 1.313 57.766 56.400 0.087 0.000 0.801 60 E CB -0.154 29.615 29.700 0.115 0.000 0.746 60 E HN 0.247 nan 8.360 nan 0.000 0.450 61 V N 0.998 120.951 119.914 0.066 0.000 2.261 61 V HA -0.251 3.873 4.120 0.006 0.000 0.246 61 V C 2.645 178.742 176.094 0.004 0.000 1.047 61 V CA 2.192 64.518 62.300 0.043 0.000 1.015 61 V CB -0.684 31.226 31.823 0.144 0.000 0.642 61 V HN 0.307 nan 8.190 nan 0.000 0.446 62 R N -0.310 120.207 120.500 0.028 0.000 2.091 62 R HA -0.162 4.182 4.340 0.006 0.000 0.238 62 R C 2.263 178.521 176.300 -0.070 0.000 1.136 62 R CA 1.709 57.801 56.100 -0.014 0.000 0.959 62 R CB -0.266 30.028 30.300 -0.009 0.000 0.856 62 R HN 0.462 nan 8.270 nan 0.000 0.437 63 L N -0.150 121.009 121.223 -0.107 0.000 2.005 63 L HA -0.158 4.185 4.340 0.006 0.000 0.207 63 L C 2.676 179.348 176.870 -0.330 0.000 1.072 63 L CA 1.305 56.019 54.840 -0.209 0.000 0.744 63 L CB -0.381 41.532 42.059 -0.243 0.000 0.895 63 L HN 0.262 nan 8.230 nan 0.000 0.433 64 M N -0.321 119.056 119.600 -0.372 0.000 2.202 64 M HA -0.241 4.242 4.480 0.006 0.000 0.262 64 M C 2.327 178.449 176.300 -0.298 0.000 1.063 64 M CA 1.597 56.656 55.300 -0.402 0.000 1.097 64 M CB -0.422 32.019 32.600 -0.265 0.000 1.382 64 M HN 0.180 nan 8.290 nan 0.000 0.413 65 K N 1.501 121.777 120.400 -0.207 0.000 2.097 65 K HA -0.192 4.131 4.320 0.006 0.000 0.206 65 K C 1.888 178.382 176.600 -0.175 0.000 1.049 65 K CA 1.558 57.746 56.287 -0.165 0.000 0.933 65 K CB 0.053 32.502 32.500 -0.084 0.000 0.717 65 K HN 0.403 nan 8.250 nan 0.000 0.442 66 K N -0.066 120.246 120.400 -0.147 0.000 2.379 66 K HA 0.086 4.409 4.320 0.006 0.000 0.194 66 K C 0.272 176.826 176.600 -0.077 0.000 1.031 66 K CA 0.041 56.299 56.287 -0.049 0.000 1.037 66 K CB 0.107 32.600 32.500 -0.011 0.000 0.824 66 K HN -0.004 nan 8.250 nan 0.000 0.516 67 L N 2.535 123.621 121.223 -0.228 0.000 2.349 67 L HA 0.229 4.572 4.340 0.006 0.000 0.275 67 L C -0.777 175.872 176.870 -0.369 0.000 1.115 67 L CA -0.623 54.166 54.840 -0.084 0.000 0.820 67 L CB 0.658 42.670 42.059 -0.079 0.000 1.135 67 L HN 0.219 nan 8.230 nan 0.000 0.445 68 H N 2.039 121.177 119.070 0.112 0.000 3.036 68 H HA 0.445 5.004 4.556 0.005 0.000 0.295 68 H C -1.012 174.160 175.328 -0.259 0.000 1.124 68 H CA -0.395 55.630 56.048 -0.039 0.000 1.507 68 H CB 0.515 30.282 29.762 0.009 0.000 1.591 68 H HN 0.425 nan 8.280 nan 0.000 0.510 69 H N 3.293 122.194 119.070 -0.282 0.000 3.029 69 H HA 0.135 4.693 4.556 0.004 0.000 0.358 69 H C -2.416 172.826 175.328 -0.144 0.000 1.129 69 H CA -2.038 53.783 56.048 -0.379 0.000 1.230 69 H CB 2.971 32.335 29.762 -0.663 0.000 1.827 69 H HN 0.358 nan 8.280 nan 0.000 0.530 70 P HA -0.018 nan 4.420 nan 0.000 0.230 70 P C -0.041 177.287 177.300 0.047 0.000 1.158 70 P CA 0.857 63.875 63.100 -0.136 0.000 0.769 70 P CB 0.380 31.964 31.700 -0.194 0.000 0.807 71 N N -0.657 118.214 118.700 0.285 0.000 2.238 71 N HA 0.235 4.978 4.740 0.006 0.000 0.222 71 N C -0.005 175.658 175.510 0.255 0.000 1.133 71 N CA -0.100 53.125 53.050 0.293 0.000 0.854 71 N CB 0.279 38.954 38.487 0.313 0.000 1.041 71 N HN 0.149 nan 8.380 nan 0.000 0.510 72 I N 0.750 121.457 120.570 0.228 0.000 2.466 72 I HA 0.413 4.586 4.170 0.006 0.000 0.289 72 I C -0.234 175.937 176.117 0.090 0.000 1.026 72 I CA -1.221 60.185 61.300 0.177 0.000 1.078 72 I CB 1.782 39.906 38.000 0.206 0.000 1.249 72 I HN -0.047 nan 8.210 nan 0.000 0.429 73 A N 6.991 129.859 122.820 0.080 0.000 2.524 73 A HA 0.289 4.612 4.320 0.006 0.000 0.250 73 A C 0.265 177.790 177.584 -0.098 0.000 1.078 73 A CA -0.142 51.899 52.037 0.008 0.000 0.761 73 A CB 0.058 19.070 19.000 0.020 0.000 1.012 73 A HN 0.614 nan 8.150 nan 0.000 0.500 74 R N 0.969 121.336 120.500 -0.221 0.000 2.490 74 R HA 0.233 4.576 4.340 0.006 0.000 0.280 74 R C -0.687 175.266 176.300 -0.578 0.000 1.077 74 R CA -0.572 55.242 56.100 -0.476 0.000 1.065 74 R CB 0.868 30.721 30.300 -0.745 0.000 1.003 74 R HN 0.586 nan 8.270 nan 0.000 0.470 75 L N 3.765 124.694 121.223 -0.491 0.000 2.280 75 L HA 0.244 4.587 4.340 0.006 0.000 0.287 75 L C -0.314 176.352 176.870 -0.340 0.000 1.023 75 L CA -0.077 54.550 54.840 -0.355 0.000 0.819 75 L CB 0.857 42.796 42.059 -0.200 0.000 1.212 75 L HN 0.562 nan 8.230 nan 0.000 0.420 76 Y N 2.355 122.649 120.300 -0.010 0.000 2.262 76 Y HA 0.291 4.845 4.550 0.006 0.000 0.295 76 Y C 0.544 176.453 175.900 0.015 0.000 1.121 76 Y CA 0.191 58.304 58.100 0.022 0.000 1.144 76 Y CB 0.462 38.962 38.460 0.066 0.000 1.043 76 Y HN 0.503 nan 8.280 nan 0.000 0.528 77 E N -0.638 119.665 120.200 0.171 0.000 2.408 77 E HA 0.552 4.906 4.350 0.006 0.000 0.275 77 E C -1.715 174.857 176.600 -0.046 0.000 0.935 77 E CA -0.829 55.598 56.400 0.044 0.000 0.775 77 E CB 3.155 32.943 29.700 0.146 0.000 1.277 77 E HN -0.290 nan 8.360 nan 0.000 0.455 78 V N 1.917 121.691 119.914 -0.232 0.000 2.588 78 V HA 0.463 4.586 4.120 0.006 0.000 0.304 78 V C -1.438 174.408 176.094 -0.413 0.000 1.042 78 V CA -0.784 61.390 62.300 -0.211 0.000 0.877 78 V CB 0.918 32.640 31.823 -0.168 0.000 0.996 78 V HN 0.574 nan 8.190 nan 0.000 0.425 79 Y N 2.447 122.723 120.300 -0.040 0.000 2.499 79 Y HA 0.743 5.297 4.550 0.006 0.000 0.347 79 Y C 0.189 176.092 175.900 0.005 0.000 0.987 79 Y CA -0.737 57.365 58.100 0.004 0.000 1.044 79 Y CB 2.230 40.701 38.460 0.018 0.000 1.245 79 Y HN 0.790 nan 8.280 nan 0.000 0.461 80 E N 0.583 120.906 120.200 0.206 0.000 2.407 80 E HA 0.509 4.863 4.350 0.006 0.000 0.279 80 E C -2.025 174.706 176.600 0.218 0.000 1.012 80 E CA -1.002 55.510 56.400 0.187 0.000 0.800 80 E CB 2.626 32.423 29.700 0.162 0.000 1.276 80 E HN 0.502 nan 8.360 nan 0.000 0.452 81 D N 0.165 120.694 120.400 0.215 0.000 2.801 81 D HA 0.142 4.785 4.640 0.006 0.000 0.277 81 D C 0.431 176.825 176.300 0.157 0.000 1.125 81 D CA -0.615 53.498 54.000 0.189 0.000 1.102 81 D CB 0.418 41.323 40.800 0.174 0.000 1.400 81 D HN 0.532 nan 8.370 nan 0.000 0.601 82 E N -1.031 119.232 120.200 0.104 0.000 2.267 82 E HA -0.165 4.189 4.350 0.006 0.000 0.197 82 E C 1.276 177.878 176.600 0.004 0.000 0.998 82 E CA 1.236 57.669 56.400 0.054 0.000 0.830 82 E CB 0.192 29.907 29.700 0.026 0.000 0.751 82 E HN 0.396 nan 8.360 nan 0.000 0.491 83 Q N -1.700 118.084 119.800 -0.028 0.000 2.353 83 Q HA 0.110 4.453 4.340 0.006 0.000 0.240 83 Q C -0.460 175.257 176.000 -0.471 0.000 0.868 83 Q CA 0.119 55.765 55.803 -0.262 0.000 0.944 83 Q CB 0.908 29.441 28.738 -0.341 0.000 1.104 83 Q HN 0.123 nan 8.270 nan 0.000 0.531 84 Y N -0.120 120.207 120.300 0.045 0.000 2.477 84 Y HA 0.493 5.046 4.550 0.005 0.000 0.347 84 Y C -0.601 175.307 175.900 0.012 0.000 0.981 84 Y CA -1.129 56.986 58.100 0.026 0.000 1.033 84 Y CB 1.639 40.113 38.460 0.024 0.000 1.245 84 Y HN -0.136 nan 8.280 nan 0.000 0.455 85 I N 2.488 123.130 120.570 0.120 0.000 2.377 85 I HA 0.464 4.637 4.170 0.006 0.000 0.293 85 I C -0.994 175.113 176.117 -0.018 0.000 0.987 85 I CA -0.448 60.821 61.300 -0.052 0.000 1.185 85 I CB 1.154 38.959 38.000 -0.324 0.000 1.341 85 I HN 0.483 nan 8.210 nan 0.000 0.455 86 C N 6.921 126.213 119.300 -0.014 0.000 2.340 86 C HA 0.608 5.071 4.460 0.006 0.000 0.323 86 C C -0.396 174.588 174.990 -0.010 0.000 1.260 86 C CA -0.621 58.396 59.018 -0.001 0.000 1.464 86 C CB 0.641 28.397 27.740 0.027 0.000 2.156 86 C HN 0.434 nan 8.230 nan 0.000 0.476 87 L N 4.292 125.484 121.223 -0.051 0.000 2.280 87 L HA 0.497 4.840 4.340 0.006 0.000 0.287 87 L C 0.012 176.861 176.870 -0.036 0.000 1.023 87 L CA -0.058 54.749 54.840 -0.055 0.000 0.819 87 L CB 1.202 43.211 42.059 -0.084 0.000 1.212 87 L HN 0.433 nan 8.230 nan 0.000 0.420 88 V N 5.322 125.238 119.914 0.004 0.000 2.368 88 V HA 0.515 4.638 4.120 0.006 0.000 0.266 88 V C 0.425 176.578 176.094 0.099 0.000 1.045 88 V CA -0.319 61.979 62.300 -0.004 0.000 0.899 88 V CB 0.590 32.408 31.823 -0.008 0.000 1.006 88 V HN 0.835 nan 8.190 nan 0.000 0.470 89 M N 1.891 121.537 119.600 0.076 0.000 2.755 89 M HA 0.692 5.175 4.480 0.006 0.000 0.298 89 M C -0.253 176.153 176.300 0.178 0.000 1.251 89 M CA -0.917 54.413 55.300 0.050 0.000 0.817 89 M CB 1.791 34.364 32.600 -0.045 0.000 1.760 89 M HN 0.393 nan 8.290 nan 0.000 0.473 90 E N 1.367 121.635 120.200 0.114 0.000 2.415 90 E HA 0.171 4.524 4.350 0.006 0.000 0.263 90 E C -1.506 175.148 176.600 0.091 0.000 0.995 90 E CA -0.360 56.166 56.400 0.210 0.000 0.915 90 E CB 0.790 30.550 29.700 0.100 0.000 0.951 90 E HN 0.538 nan 8.360 nan 0.000 0.449 91 L N 5.743 127.006 121.223 0.067 0.000 2.305 91 L HA 0.257 4.600 4.340 0.006 0.000 0.281 91 L C -1.227 175.601 176.870 -0.071 0.000 1.085 91 L CA -0.291 54.508 54.840 -0.068 0.000 0.813 91 L CB 0.840 42.779 42.059 -0.200 0.000 1.157 91 L HN 0.588 nan 8.230 nan 0.000 0.436 92 C N 5.001 124.263 119.300 -0.063 0.000 2.281 92 C HA 0.412 4.875 4.460 0.006 0.000 0.325 92 C C 1.402 176.386 174.990 -0.009 0.000 1.282 92 C CA -0.445 58.597 59.018 0.041 0.000 1.640 92 C CB 0.104 27.892 27.740 0.080 0.000 2.288 92 C HN 0.872 nan 8.230 nan 0.000 0.507 93 H N 1.303 120.414 119.070 0.067 0.000 2.562 93 H HA 0.048 4.608 4.556 0.005 0.000 0.267 93 H C 1.992 177.351 175.328 0.051 0.000 0.959 93 H CA 0.810 56.885 56.048 0.046 0.000 1.204 93 H CB 0.412 30.190 29.762 0.026 0.000 1.430 93 H HN 0.862 nan 8.280 nan 0.000 0.545 94 G N 0.464 109.396 108.800 0.221 0.000 2.880 94 G HA2 0.316 4.279 3.960 0.006 0.000 0.209 94 G HA3 0.316 4.279 3.960 0.006 0.000 0.209 94 G C 0.788 175.793 174.900 0.174 0.000 1.157 94 G CA 0.399 45.609 45.100 0.182 0.000 0.779 94 G HN 0.634 nan 8.290 nan 0.000 0.539 95 G N 0.032 108.928 108.800 0.160 0.000 2.757 95 G HA2 0.057 4.021 3.960 0.006 0.000 0.638 95 G HA3 0.057 4.021 3.960 0.006 0.000 0.638 95 G C -0.090 174.928 174.900 0.198 0.000 1.344 95 G CA -0.159 45.001 45.100 0.101 0.000 0.855 95 G HN 1.255 nan 8.290 nan 0.000 0.537 96 H N -0.899 118.277 119.070 0.176 0.000 2.597 96 H HA 0.644 5.203 4.556 0.005 0.000 0.370 96 H C 1.787 177.274 175.328 0.266 0.000 1.281 96 H CA -0.056 56.092 56.048 0.166 0.000 1.422 96 H CB 0.466 30.287 29.762 0.098 0.000 1.524 96 H HN 0.844 nan 8.280 nan 0.000 0.607 97 L N 0.430 121.909 121.223 0.427 0.000 2.021 97 L HA -0.176 4.167 4.340 0.006 0.000 0.215 97 L C 1.735 178.899 176.870 0.489 0.000 1.074 97 L CA 1.800 56.864 54.840 0.375 0.000 0.760 97 L CB -0.771 41.384 42.059 0.159 0.000 0.889 97 L HN 0.802 nan 8.230 nan 0.000 0.433 98 L N -1.188 120.360 121.223 0.542 0.000 2.591 98 L HA 0.003 4.347 4.340 0.006 0.000 0.228 98 L C 1.659 178.680 176.870 0.251 0.000 1.133 98 L CA -0.094 54.983 54.840 0.395 0.000 0.880 98 L CB -0.556 41.720 42.059 0.362 0.000 1.033 98 L HN 0.235 nan 8.230 nan 0.000 0.450 99 D N 0.778 121.176 120.400 -0.003 0.000 2.103 99 D HA -0.170 4.473 4.640 0.006 0.000 0.199 99 D C 2.084 178.384 176.300 -0.001 0.000 0.978 99 D CA 1.239 55.135 54.000 -0.174 0.000 0.829 99 D CB 0.294 40.858 40.800 -0.395 0.000 0.981 99 D HN 0.210 nan 8.370 nan 0.000 0.464 100 K N -0.133 120.316 120.400 0.082 0.000 2.166 100 K HA 0.061 4.384 4.320 0.006 0.000 0.201 100 K C 0.400 177.035 176.600 0.057 0.000 1.052 100 K CA 0.243 56.526 56.287 -0.007 0.000 0.969 100 K CB 0.230 32.564 32.500 -0.277 0.000 0.761 100 K HN 0.026 nan 8.250 nan 0.000 0.459 101 L N 2.787 124.117 121.223 0.179 0.000 2.257 101 L HA 0.235 4.578 4.340 0.006 0.000 0.290 101 L C -0.642 176.330 176.870 0.170 0.000 1.044 101 L CA -0.888 54.057 54.840 0.175 0.000 0.810 101 L CB 1.044 43.236 42.059 0.222 0.000 1.193 101 L HN 0.090 nan 8.230 nan 0.000 0.425 102 N N 3.505 122.303 118.700 0.163 0.000 2.500 102 N HA 0.330 5.073 4.740 0.006 0.000 0.236 102 N C -1.128 174.559 175.510 0.296 0.000 1.022 102 N CA -0.321 52.854 53.050 0.208 0.000 0.935 102 N CB 1.154 39.748 38.487 0.177 0.000 1.147 102 N HN 0.265 nan 8.380 nan 0.000 0.512 103 V N 5.110 125.181 119.914 0.261 0.000 2.398 103 V HA 0.664 4.788 4.120 0.006 0.000 0.286 103 V C -0.415 175.854 176.094 0.291 0.000 1.026 103 V CA -0.606 61.810 62.300 0.193 0.000 0.868 103 V CB -0.036 31.853 31.823 0.110 0.000 0.982 103 V HN 0.580 nan 8.190 nan 0.000 0.443 104 F N 2.726 122.691 119.950 0.025 0.000 2.693 104 F HA 0.717 5.247 4.527 0.006 0.000 0.309 104 F C -1.183 174.621 175.800 0.007 0.000 1.129 104 F CA -1.363 56.647 58.000 0.017 0.000 0.948 104 F CB 1.303 40.316 39.000 0.021 0.000 1.315 104 F HN 0.238 nan 8.300 nan 0.000 0.447 105 I N 2.534 123.149 120.570 0.076 0.000 2.337 105 I HA 0.132 4.305 4.170 0.006 0.000 0.291 105 I C -0.249 175.915 176.117 0.077 0.000 1.046 105 I CA -0.191 61.093 61.300 -0.025 0.000 1.324 105 I CB 0.486 38.486 38.000 0.000 0.000 1.409 105 I HN 0.528 nan 8.210 nan 0.000 0.494 106 D N 7.027 127.392 120.400 -0.060 0.000 2.363 106 D HA -0.079 4.564 4.640 0.006 0.000 0.263 106 D C 1.234 177.573 176.300 0.064 0.000 1.258 106 D CA -0.067 53.978 54.000 0.075 0.000 0.907 106 D CB 0.763 41.555 40.800 -0.013 0.000 1.107 106 D HN 0.602 nan 8.370 nan 0.000 0.495 107 D N 1.800 122.258 120.400 0.098 0.000 2.182 107 D HA -0.229 4.414 4.640 0.006 0.000 0.201 107 D C 1.301 177.620 176.300 0.032 0.000 0.986 107 D CA 1.245 55.278 54.000 0.055 0.000 0.847 107 D CB -0.153 40.681 40.800 0.055 0.000 0.942 107 D HN 0.384 nan 8.370 nan 0.000 0.467 108 S N 0.291 116.013 115.700 0.037 0.000 2.428 108 S HA -0.106 4.368 4.470 0.006 0.000 0.230 108 S C 2.085 176.690 174.600 0.008 0.000 1.014 108 S CA 1.504 59.718 58.200 0.022 0.000 0.957 108 S CB -0.468 62.749 63.200 0.027 0.000 0.784 108 S HN 0.508 nan 8.310 nan 0.000 0.499 109 T N -3.939 110.616 114.554 0.002 0.000 2.971 109 T HA 0.524 4.877 4.350 0.006 0.000 0.252 109 T C 1.643 176.328 174.700 -0.025 0.000 1.022 109 T CA 0.675 62.768 62.100 -0.013 0.000 0.980 109 T CB -0.069 68.790 68.868 -0.016 0.000 1.044 109 T HN 1.148 nan 8.240 nan 0.000 0.501 110 G N 1.635 110.421 108.800 -0.024 0.000 2.162 110 G HA2 -0.262 3.702 3.960 0.006 0.000 0.260 110 G HA3 -0.262 3.702 3.960 0.006 0.000 0.260 110 G C -0.072 174.793 174.900 -0.058 0.000 0.976 110 G CA 0.445 45.523 45.100 -0.037 0.000 0.655 110 G HN 0.692 nan 8.290 nan 0.000 0.533 111 K N -0.498 119.865 120.400 -0.062 0.000 2.118 111 K HA 0.567 4.890 4.320 0.006 0.000 0.254 111 K C 0.749 177.275 176.600 -0.124 0.000 0.961 111 K CA -0.485 55.757 56.287 -0.077 0.000 0.876 111 K CB 1.733 34.203 32.500 -0.050 0.000 1.077 111 K HN 0.290 nan 8.250 nan 0.000 0.440 112 C N 1.981 121.202 119.300 -0.131 0.000 2.657 112 C HA 0.497 4.960 4.460 0.006 0.000 0.420 112 C C 0.195 175.024 174.990 -0.268 0.000 1.323 112 C CA -0.226 58.675 59.018 -0.195 0.000 1.894 112 C CB -1.133 26.522 27.740 -0.142 0.000 2.681 112 C HN 0.752 nan 8.230 nan 0.000 0.613 113 A N 6.894 129.404 122.820 -0.518 0.000 2.423 113 A HA 0.855 5.178 4.320 0.006 0.000 0.304 113 A C -0.757 176.533 177.584 -0.491 0.000 1.104 113 A CA -0.656 51.024 52.037 -0.594 0.000 0.757 113 A CB 1.335 19.726 19.000 -1.015 0.000 1.313 113 A HN 1.051 nan 8.150 nan 0.000 0.423 114 M N 1.745 121.219 119.600 -0.211 0.000 2.267 114 M HA 0.410 4.893 4.480 0.006 0.000 0.289 114 M C -2.077 174.269 176.300 0.077 0.000 1.043 114 M CA -0.496 54.786 55.300 -0.029 0.000 0.928 114 M CB 1.815 34.397 32.600 -0.029 0.000 1.613 114 M HN 0.699 nan 8.290 nan 0.000 0.450 115 D N 3.527 124.035 120.400 0.180 0.000 2.248 115 D HA 0.454 5.098 4.640 0.006 0.000 0.246 115 D C -0.854 175.512 176.300 0.110 0.000 1.027 115 D CA -0.244 53.847 54.000 0.152 0.000 0.853 115 D CB 2.631 43.542 40.800 0.186 0.000 1.243 115 D HN 0.341 nan 8.370 nan 0.000 0.462 116 V N 1.960 121.926 119.914 0.086 0.000 2.407 116 V HA 0.249 4.372 4.120 0.006 0.000 0.278 116 V C 0.285 176.403 176.094 0.040 0.000 1.037 116 V CA -0.652 61.697 62.300 0.082 0.000 0.900 116 V CB 1.539 33.448 31.823 0.143 0.000 0.983 116 V HN 0.260 nan 8.190 nan 0.000 0.459 117 V N 4.624 124.544 119.914 0.010 0.000 2.472 117 V HA 0.399 4.522 4.120 0.006 0.000 0.290 117 V C 0.107 176.167 176.094 -0.058 0.000 1.037 117 V CA -1.055 61.237 62.300 -0.014 0.000 0.908 117 V CB 1.731 33.551 31.823 -0.005 0.000 0.985 117 V HN 0.881 nan 8.190 nan 0.000 0.454 118 K N 3.818 124.185 120.400 -0.054 0.000 2.316 118 K HA 0.329 4.652 4.320 0.006 0.000 0.289 118 K C 0.281 176.847 176.600 -0.056 0.000 1.070 118 K CA -0.019 56.224 56.287 -0.073 0.000 0.928 118 K CB 0.480 32.943 32.500 -0.062 0.000 1.039 118 K HN 0.923 nan 8.250 nan 0.000 0.480 119 T N 1.752 116.269 114.554 -0.062 0.000 2.899 119 T HA 0.247 4.600 4.350 0.006 0.000 0.284 119 T C 0.011 174.696 174.700 -0.026 0.000 1.004 119 T CA -0.680 61.396 62.100 -0.041 0.000 1.043 119 T CB 0.939 69.784 68.868 -0.038 0.000 1.013 119 T HN 0.648 nan 8.240 nan 0.000 0.518 120 Q N 1.705 121.494 119.800 -0.018 0.000 2.943 120 Q HA 0.433 4.777 4.340 0.006 0.000 0.327 120 Q C 0.010 176.007 176.000 -0.004 0.000 0.937 120 Q CA -0.137 55.660 55.803 -0.010 0.000 0.914 120 Q CB 0.471 29.202 28.738 -0.011 0.000 1.339 120 Q HN 0.735 nan 8.270 nan 0.000 0.417 121 I N -1.206 119.366 120.570 0.003 0.000 3.971 121 I HA 0.093 4.267 4.170 0.006 0.000 0.303 121 I C 0.559 176.682 176.117 0.010 0.000 1.233 121 I CA 0.094 61.397 61.300 0.005 0.000 1.346 121 I CB 0.978 38.980 38.000 0.004 0.000 1.273 121 I HN 0.341 nan 8.210 nan 0.000 0.448 122 C N 4.110 123.425 119.300 0.025 0.000 2.347 122 C HA 0.386 4.849 4.460 0.006 0.000 0.353 122 C C -1.353 173.652 174.990 0.026 0.000 1.273 122 C CA -1.223 57.812 59.018 0.029 0.000 1.861 122 C CB 0.366 28.153 27.740 0.078 0.000 2.420 122 C HN 0.211 nan 8.230 nan 0.000 0.542 123 P HA 0.146 nan 4.420 nan 0.000 0.263 123 P C 0.491 177.793 177.300 0.003 0.000 1.448 123 P CA -0.046 63.055 63.100 0.002 0.000 0.983 123 P CB -0.709 30.984 31.700 -0.012 0.000 1.481 124 C N -0.720 118.595 119.300 0.026 0.000 2.649 124 C HA 0.376 4.839 4.460 0.006 0.000 0.377 124 C C -0.865 174.146 174.990 0.034 0.000 1.321 124 C CA -1.384 57.652 59.018 0.031 0.000 2.368 124 C CB 0.705 28.492 27.740 0.078 0.000 2.597 124 C HN 0.025 nan 8.230 nan 0.000 0.678 125 P HA -0.081 nan 4.420 nan 0.000 0.216 125 P C 1.446 178.757 177.300 0.017 0.000 1.150 125 P CA 1.689 64.797 63.100 0.012 0.000 0.837 125 P CB -0.032 31.672 31.700 0.007 0.000 0.786 126 E N -1.101 119.118 120.200 0.033 0.000 2.047 126 E HA -0.156 4.197 4.350 0.006 0.000 0.191 126 E C 2.001 178.596 176.600 -0.008 0.000 0.987 126 E CA 1.248 57.650 56.400 0.004 0.000 0.799 126 E CB -0.628 29.063 29.700 -0.014 0.000 0.752 126 E HN 0.209 nan 8.360 nan 0.000 0.449 127 C N 1.318 120.633 119.300 0.025 0.000 2.429 127 C HA -0.088 4.376 4.460 0.006 0.000 0.277 127 C C 2.366 177.359 174.990 0.005 0.000 1.262 127 C CA 0.404 59.433 59.018 0.018 0.000 1.733 127 C CB -1.131 26.650 27.740 0.068 0.000 2.010 127 C HN 0.443 nan 8.230 nan 0.000 0.483 128 N N 0.809 119.515 118.700 0.010 0.000 2.069 128 N HA -0.164 4.579 4.740 0.006 0.000 0.191 128 N C 1.716 177.223 175.510 -0.005 0.000 1.031 128 N CA 1.466 54.517 53.050 0.001 0.000 0.852 128 N CB -0.637 37.851 38.487 0.001 0.000 1.018 128 N HN 0.676 nan 8.380 nan 0.000 0.423 129 E N 0.838 121.034 120.200 -0.007 0.000 2.051 129 E HA -0.167 4.187 4.350 0.006 0.000 0.192 129 E C 1.470 178.060 176.600 -0.017 0.000 0.991 129 E CA 1.121 57.514 56.400 -0.011 0.000 0.799 129 E CB 0.065 29.758 29.700 -0.012 0.000 0.748 129 E HN 0.419 nan 8.360 nan 0.000 0.449 130 E N 0.006 120.192 120.200 -0.023 0.000 2.106 130 E HA -0.169 4.185 4.350 0.006 0.000 0.192 130 E C 1.981 178.565 176.600 -0.026 0.000 0.984 130 E CA 0.884 57.266 56.400 -0.030 0.000 0.806 130 E CB -0.104 29.570 29.700 -0.044 0.000 0.750 130 E HN 0.351 nan 8.360 nan 0.000 0.458 131 A N 1.699 124.507 122.820 -0.020 0.000 1.873 131 A HA -0.159 4.164 4.320 0.006 0.000 0.215 131 A C 2.299 179.874 177.584 -0.015 0.000 1.186 131 A CA 1.425 53.452 52.037 -0.018 0.000 0.616 131 A CB -0.802 18.190 19.000 -0.013 0.000 0.823 131 A HN 0.410 nan 8.150 nan 0.000 0.442 132 I N -3.256 117.307 120.570 -0.012 0.000 2.761 132 I HA -0.060 4.113 4.170 0.006 0.000 0.261 132 I C 1.358 177.468 176.117 -0.011 0.000 1.198 132 I CA 1.996 63.290 61.300 -0.010 0.000 1.482 132 I CB -0.439 37.556 38.000 -0.008 0.000 1.100 132 I HN 0.211 nan 8.210 nan 0.000 0.445 133 N N 0.993 119.685 118.700 -0.014 0.000 2.356 133 N HA 0.188 4.931 4.740 0.006 0.000 0.178 133 N C 0.992 176.492 175.510 -0.016 0.000 1.075 133 N CA 0.412 53.453 53.050 -0.014 0.000 0.889 133 N CB 0.466 38.944 38.487 -0.015 0.000 0.999 133 N HN 0.508 nan 8.380 nan 0.000 0.464 134 G N -0.830 107.959 108.800 -0.018 0.000 2.795 134 G HA2 0.654 4.618 3.960 0.006 0.000 0.267 134 G HA3 0.654 4.618 3.960 0.006 0.000 0.267 134 G C -0.876 174.012 174.900 -0.019 0.000 1.362 134 G CA -0.340 44.748 45.100 -0.021 0.000 1.048 134 G HN 0.005 nan 8.290 nan 0.000 0.547 135 S N -1.192 114.496 115.700 -0.021 0.000 2.540 135 S HA 0.583 5.057 4.470 0.006 0.000 0.275 135 S C -0.686 173.902 174.600 -0.021 0.000 1.123 135 S CA -0.336 57.853 58.200 -0.018 0.000 0.907 135 S CB 1.543 64.734 63.200 -0.015 0.000 1.081 135 S HN 0.469 nan 8.310 nan 0.000 0.476 140 R N 1.573 122.076 120.500 0.006 0.000 2.337 140 R HA 0.574 4.917 4.340 0.006 0.000 0.319 140 R C -0.535 175.785 176.300 0.033 0.000 0.954 140 R CA 0.117 56.230 56.100 0.021 0.000 0.840 140 R CB 1.248 31.562 30.300 0.023 0.000 1.164 140 R HN 1.173 nan 8.270 nan 0.000 0.472 141 E N 1.620 121.845 120.200 0.041 0.000 2.109 141 E HA 0.481 4.834 4.350 0.006 0.000 0.278 141 E C -0.112 176.524 176.600 0.060 0.000 0.954 141 E CA -0.492 55.935 56.400 0.046 0.000 0.779 141 E CB 1.379 31.106 29.700 0.044 0.000 1.093 141 E HN 0.776 nan 8.360 nan 0.000 0.401 142 S N 2.039 117.775 115.700 0.060 0.000 2.548 142 S HA 0.637 5.110 4.470 0.006 0.000 0.277 142 S C 0.247 174.872 174.600 0.042 0.000 1.315 142 S CA -0.308 57.932 58.200 0.067 0.000 1.050 142 S CB 0.007 63.251 63.200 0.074 0.000 0.918 142 S HN 0.567 nan 8.310 nan 0.000 0.497 143 L N 3.074 124.314 121.223 0.027 0.000 2.307 143 L HA 0.376 4.719 4.340 0.006 0.000 0.284 143 L C -0.069 176.805 176.870 0.006 0.000 1.023 143 L CA -1.146 53.696 54.840 0.004 0.000 0.810 143 L CB 1.680 43.723 42.059 -0.027 0.000 1.231 143 L HN 0.849 nan 8.230 nan 0.000 0.423 144 D N 0.766 121.178 120.400 0.020 0.000 2.393 144 D HA -0.046 4.598 4.640 0.006 0.000 0.246 144 D C 0.957 177.302 176.300 0.074 0.000 1.275 144 D CA -0.319 53.715 54.000 0.057 0.000 0.979 144 D CB 0.589 41.431 40.800 0.069 0.000 1.101 144 D HN 0.423 nan 8.370 nan 0.000 0.505 145 F N 0.224 120.171 119.950 -0.005 0.000 2.091 145 F HA -0.224 4.307 4.527 0.006 0.000 0.299 145 F C 1.893 177.709 175.800 0.026 0.000 1.103 145 F CA 1.613 59.618 58.000 0.008 0.000 1.228 145 F CB -0.252 38.755 39.000 0.012 0.000 0.984 145 F HN 0.147 nan 8.300 nan 0.000 0.477 146 V N 0.452 120.424 119.914 0.096 0.000 2.307 146 V HA -0.322 3.802 4.120 0.006 0.000 0.245 146 V C 2.327 178.362 176.094 -0.098 0.000 1.045 146 V CA 2.306 64.608 62.300 0.003 0.000 1.024 146 V CB -0.866 31.014 31.823 0.095 0.000 0.651 146 V HN 0.406 nan 8.190 nan 0.000 0.449 147 Q N -0.551 119.208 119.800 -0.069 0.000 2.084 147 Q HA -0.206 4.137 4.340 0.006 0.000 0.202 147 Q C 2.536 178.448 176.000 -0.147 0.000 0.978 147 Q CA 1.582 57.327 55.803 -0.096 0.000 0.844 147 Q CB -0.232 28.471 28.738 -0.058 0.000 0.898 147 Q HN 0.545 nan 8.270 nan 0.000 0.426 148 R N 0.623 121.033 120.500 -0.150 0.000 2.080 148 R HA -0.146 4.197 4.340 0.006 0.000 0.236 148 R C 2.144 178.346 176.300 -0.163 0.000 1.137 148 R CA 1.427 57.433 56.100 -0.157 0.000 0.943 148 R CB -0.143 30.067 30.300 -0.151 0.000 0.846 148 R HN 0.357 nan 8.270 nan 0.000 0.431 149 E N 0.367 120.429 120.200 -0.229 0.000 2.110 149 E HA -0.208 4.146 4.350 0.006 0.000 0.193 149 E C 1.987 178.458 176.600 -0.215 0.000 0.988 149 E CA 0.939 57.282 56.400 -0.096 0.000 0.804 149 E CB -0.005 29.628 29.700 -0.111 0.000 0.745 149 E HN 0.235 nan 8.360 nan 0.000 0.458 150 K N 0.807 121.074 120.400 -0.221 0.000 2.026 150 K HA -0.172 4.151 4.320 0.006 0.000 0.208 150 K C 2.248 178.689 176.600 -0.266 0.000 1.048 150 K CA 0.784 56.926 56.287 -0.242 0.000 0.929 150 K CB -0.082 32.307 32.500 -0.186 0.000 0.713 150 K HN -0.005 nan 8.250 nan 0.000 0.439 151 L N 1.421 122.488 121.223 -0.261 0.000 2.027 151 L HA -0.094 4.250 4.340 0.006 0.000 0.206 151 L C 1.888 178.616 176.870 -0.237 0.000 1.074 151 L CA 1.582 56.227 54.840 -0.326 0.000 0.745 151 L CB -0.354 41.439 42.059 -0.444 0.000 0.898 151 L HN 0.239 nan 8.230 nan 0.000 0.433 152 I N -0.401 120.077 120.570 -0.155 0.000 2.226 152 I HA -0.312 3.861 4.170 0.006 0.000 0.245 152 I C 2.624 178.690 176.117 -0.085 0.000 1.100 152 I CA 1.468 62.751 61.300 -0.029 0.000 1.374 152 I CB -0.632 37.456 38.000 0.145 0.000 1.057 152 I HN 0.474 nan 8.210 nan 0.000 0.413 153 S N 0.841 116.285 115.700 -0.428 0.000 2.370 153 S HA -0.270 4.203 4.470 0.006 0.000 0.226 153 S C 1.782 176.218 174.600 -0.273 0.000 1.033 153 S CA 1.889 59.660 58.200 -0.715 0.000 1.011 153 S CB -0.912 61.495 63.200 -1.320 0.000 0.852 153 S HN 0.487 nan 8.310 nan 0.000 0.457 154 N N 1.403 119.975 118.700 -0.213 0.000 2.120 154 N HA -0.042 4.701 4.740 0.006 0.000 0.188 154 N C 1.652 177.129 175.510 -0.055 0.000 1.024 154 N CA 1.582 54.571 53.050 -0.102 0.000 0.852 154 N CB -0.334 38.100 38.487 -0.088 0.000 1.003 154 N HN 0.328 nan 8.380 nan 0.000 0.424 155 I N 0.612 121.138 120.570 -0.074 0.000 2.163 155 I HA -0.229 3.944 4.170 0.006 0.000 0.243 155 I C 1.926 177.964 176.117 -0.132 0.000 1.085 155 I CA 1.195 62.438 61.300 -0.095 0.000 1.347 155 I CB -1.039 36.903 38.000 -0.096 0.000 1.044 155 I HN 0.330 nan 8.210 nan 0.000 0.408 156 M N -0.299 119.269 119.600 -0.053 0.000 2.229 156 M HA -0.148 4.335 4.480 0.006 0.000 0.264 156 M C 2.272 178.636 176.300 0.107 0.000 1.063 156 M CA 1.226 56.527 55.300 0.002 0.000 1.114 156 M CB -1.407 31.351 32.600 0.264 0.000 1.387 156 M HN 0.259 nan 8.290 nan 0.000 0.420 157 R N 0.576 121.141 120.500 0.108 0.000 2.091 157 R HA -0.189 4.154 4.340 0.006 0.000 0.238 157 R C 2.060 178.430 176.300 0.117 0.000 1.136 157 R CA 1.727 57.913 56.100 0.144 0.000 0.959 157 R CB -0.071 30.274 30.300 0.074 0.000 0.856 157 R HN 0.505 nan 8.270 nan 0.000 0.437 158 Q N 0.024 119.845 119.800 0.035 0.000 2.079 158 Q HA -0.121 4.222 4.340 0.006 0.000 0.200 158 Q C 2.259 178.249 176.000 -0.017 0.000 0.974 158 Q CA 1.596 57.421 55.803 0.037 0.000 0.840 158 Q CB -0.066 28.671 28.738 -0.001 0.000 0.898 158 Q HN 0.424 nan 8.270 nan 0.000 0.430 159 I N -0.059 120.389 120.570 -0.204 0.000 2.179 159 I HA -0.266 3.907 4.170 0.006 0.000 0.242 159 I C 1.782 177.759 176.117 -0.233 0.000 1.088 159 I CA 1.230 62.320 61.300 -0.350 0.000 1.357 159 I CB -0.223 37.359 38.000 -0.697 0.000 1.051 159 I HN 0.119 nan 8.210 nan 0.000 0.409 160 F N 0.237 120.201 119.950 0.023 0.000 2.234 160 F HA -0.177 4.353 4.527 0.004 0.000 0.299 160 F C 2.895 178.749 175.800 0.090 0.000 1.087 160 F CA 1.357 59.395 58.000 0.063 0.000 1.340 160 F CB -0.945 38.101 39.000 0.076 0.000 1.031 160 F HN -0.008 nan 8.300 nan 0.000 0.500 161 S N -0.077 115.777 115.700 0.258 0.000 2.356 161 S HA -0.181 4.293 4.470 0.006 0.000 0.223 161 S C 2.387 177.042 174.600 0.092 0.000 1.032 161 S CA 1.216 59.580 58.200 0.273 0.000 1.005 161 S CB -0.555 62.841 63.200 0.327 0.000 0.867 161 S HN 0.297 nan 8.310 nan 0.000 0.449 162 A N 1.430 124.201 122.820 -0.081 0.000 1.877 162 A HA 0.019 4.343 4.320 0.006 0.000 0.216 162 A C 2.245 179.762 177.584 -0.112 0.000 1.186 162 A CA 1.510 53.348 52.037 -0.332 0.000 0.620 162 A CB -0.867 18.082 19.000 -0.085 0.000 0.822 162 A HN 0.572 nan 8.150 nan 0.000 0.443 163 L N -1.613 119.580 121.223 -0.050 0.000 2.046 163 L HA -0.210 4.133 4.340 0.006 0.000 0.208 163 L C 2.686 179.429 176.870 -0.210 0.000 1.077 163 L CA 1.820 56.545 54.840 -0.192 0.000 0.747 163 L CB -0.701 41.300 42.059 -0.096 0.000 0.896 163 L HN 0.654 nan 8.230 nan 0.000 0.432 164 H N -0.726 118.342 119.070 -0.003 0.000 2.319 164 H HA -0.298 4.262 4.556 0.005 0.000 0.299 164 H C 2.102 177.500 175.328 0.115 0.000 1.092 164 H CA 2.253 58.361 56.048 0.101 0.000 1.302 164 H CB -0.343 29.514 29.762 0.158 0.000 1.373 164 H HN 0.347 nan 8.280 nan 0.000 0.497 165 Y N -0.105 120.126 120.300 -0.114 0.000 2.114 165 Y HA -0.187 4.367 4.550 0.007 0.000 0.284 165 Y C 2.363 178.204 175.900 -0.099 0.000 1.143 165 Y CA 1.671 59.693 58.100 -0.130 0.000 1.135 165 Y CB -0.784 37.613 38.460 -0.106 0.000 0.980 165 Y HN 0.310 nan 8.280 nan 0.000 0.499 166 L N 0.319 121.458 121.223 -0.139 0.000 2.012 166 L HA -0.273 4.071 4.340 0.006 0.000 0.210 166 L C 2.420 179.255 176.870 -0.059 0.000 1.073 166 L CA 2.367 57.130 54.840 -0.129 0.000 0.748 166 L CB -1.088 41.003 42.059 0.053 0.000 0.891 166 L HN 0.418 nan 8.230 nan 0.000 0.431 167 H N -1.681 117.402 119.070 0.021 0.000 2.387 167 H HA -0.099 4.459 4.556 0.003 0.000 0.299 167 H C 1.698 177.054 175.328 0.046 0.000 1.090 167 H CA 0.956 57.100 56.048 0.159 0.000 1.332 167 H CB 0.098 30.044 29.762 0.307 0.000 1.386 167 H HN 0.372 nan 8.280 nan 0.000 0.516 168 N N 0.364 119.068 118.700 0.006 0.000 2.396 168 N HA -0.100 4.643 4.740 0.006 0.000 0.180 168 N C 1.425 176.838 175.510 -0.162 0.000 1.028 168 N CA 0.669 53.664 53.050 -0.091 0.000 0.893 168 N CB 0.032 38.380 38.487 -0.232 0.000 0.967 168 N HN 0.378 nan 8.380 nan 0.000 0.440 169 Q N -0.389 119.235 119.800 -0.293 0.000 2.444 169 Q HA 0.169 4.512 4.340 0.006 0.000 0.206 169 Q C 0.585 176.406 176.000 -0.297 0.000 0.948 169 Q CA 0.335 55.948 55.803 -0.318 0.000 0.946 169 Q CB 0.059 28.521 28.738 -0.461 0.000 1.027 169 Q HN 0.384 nan 8.270 nan 0.000 0.513 170 G N 1.522 110.096 108.800 -0.377 0.000 2.182 170 G HA2 -0.256 3.707 3.960 0.006 0.000 0.248 170 G HA3 -0.256 3.707 3.960 0.006 0.000 0.248 170 G C -0.049 174.104 174.900 -1.245 0.000 1.042 170 G CA 0.040 44.651 45.100 -0.816 0.000 0.775 170 G HN 0.319 nan 8.290 nan 0.000 0.501 171 I N -0.290 119.766 120.570 -0.857 0.000 2.433 171 I HA 0.418 4.591 4.170 0.006 0.000 0.292 171 I C 0.469 176.561 176.117 -0.042 0.000 1.001 171 I CA -0.994 60.063 61.300 -0.405 0.000 1.119 171 I CB 2.041 39.985 38.000 -0.094 0.000 1.289 171 I HN 0.177 nan 8.210 nan 0.000 0.438 172 C N 5.859 125.279 119.300 0.199 0.000 2.307 172 C HA 0.255 4.719 4.460 0.006 0.000 0.340 172 C C 1.731 176.925 174.990 0.341 0.000 1.275 172 C CA -0.250 59.049 59.018 0.468 0.000 1.811 172 C CB -0.169 27.859 27.740 0.479 0.000 2.372 172 C HN 0.864 nan 8.230 nan 0.000 0.531 173 H N 3.798 123.045 119.070 0.296 0.000 2.317 173 H HA 0.029 4.588 4.556 0.004 0.000 0.304 173 H C 1.333 176.721 175.328 0.099 0.000 1.067 173 H CA 1.946 58.081 56.048 0.145 0.000 1.352 173 H CB 0.134 29.920 29.762 0.040 0.000 1.398 173 H HN 0.875 nan 8.280 nan 0.000 0.510 174 R N -0.461 120.178 120.500 0.231 0.000 3.922 174 R HA -0.179 4.164 4.340 0.006 0.000 0.447 174 R C -0.571 175.796 176.300 0.113 0.000 1.035 174 R CA 1.149 57.340 56.100 0.152 0.000 1.289 174 R CB -1.653 28.715 30.300 0.114 0.000 1.906 174 R HN 0.333 nan 8.270 nan 0.000 0.540 175 D N 0.286 120.808 120.400 0.203 0.000 3.078 175 D HA 0.201 4.844 4.640 0.006 0.000 0.363 175 D C -0.541 175.857 176.300 0.162 0.000 1.391 175 D CA -0.295 53.784 54.000 0.131 0.000 0.754 175 D CB 0.362 41.144 40.800 -0.029 0.000 1.238 175 D HN 0.051 nan 8.370 nan 0.000 0.500 176 I N 2.726 123.386 120.570 0.150 0.000 2.421 176 I HA 0.191 4.365 4.170 0.006 0.000 0.291 176 I C 0.527 176.559 176.117 -0.142 0.000 1.089 176 I CA 0.309 61.600 61.300 -0.015 0.000 1.354 176 I CB -0.135 37.915 38.000 0.083 0.000 1.413 176 I HN 0.232 nan 8.210 nan 0.000 0.513 177 K N 6.323 126.552 120.400 -0.285 0.000 2.597 177 K HA 0.498 4.821 4.320 0.006 0.000 0.282 177 K C -2.927 173.493 176.600 -0.299 0.000 0.975 177 K CA -1.351 54.494 56.287 -0.737 0.000 0.867 177 K CB 1.478 33.425 32.500 -0.920 0.000 1.465 177 K HN -0.130 nan 8.250 nan 0.000 0.417 178 P HA -0.157 nan 4.420 nan 0.000 0.218 178 P C 0.271 177.557 177.300 -0.022 0.000 1.148 178 P CA 1.364 64.463 63.100 -0.002 0.000 0.822 178 P CB 0.149 31.869 31.700 0.033 0.000 0.784 179 E N -0.840 119.253 120.200 -0.179 0.000 2.204 179 E HA -0.137 4.216 4.350 0.006 0.000 0.195 179 E C 1.348 177.847 176.600 -0.169 0.000 0.990 179 E CA 0.866 57.113 56.400 -0.256 0.000 0.821 179 E CB -0.736 28.815 29.700 -0.248 0.000 0.750 179 E HN 0.259 nan 8.360 nan 0.000 0.477 180 N N -0.356 118.207 118.700 -0.230 0.000 2.398 180 N HA 0.047 4.791 4.740 0.006 0.000 0.188 180 N C -0.772 174.394 175.510 -0.574 0.000 1.122 180 N CA 0.328 53.148 53.050 -0.383 0.000 0.866 180 N CB 0.271 38.473 38.487 -0.476 0.000 0.970 180 N HN 0.069 nan 8.380 nan 0.000 0.462 181 F N 0.554 120.415 119.950 -0.149 0.000 2.458 181 F HA 0.482 5.012 4.527 0.004 0.000 0.336 181 F C 0.168 175.899 175.800 -0.116 0.000 1.114 181 F CA -0.820 57.085 58.000 -0.159 0.000 0.987 181 F CB 1.540 40.407 39.000 -0.221 0.000 1.130 181 F HN -0.342 nan 8.300 nan 0.000 0.458 182 L N 3.100 124.361 121.223 0.064 0.000 2.342 182 L HA 0.511 4.854 4.340 0.006 0.000 0.271 182 L C -0.851 176.014 176.870 -0.009 0.000 1.008 182 L CA -0.931 53.949 54.840 0.066 0.000 0.818 182 L CB 1.830 43.944 42.059 0.092 0.000 1.296 182 L HN 0.431 nan 8.230 nan 0.000 0.427 183 F N 0.612 120.642 119.950 0.133 0.000 2.456 183 F HA 0.085 4.616 4.527 0.007 0.000 0.358 183 F C 1.709 177.571 175.800 0.104 0.000 1.095 183 F CA 0.295 58.362 58.000 0.111 0.000 1.216 183 F CB 1.323 40.374 39.000 0.085 0.000 1.125 183 F HN 0.546 nan 8.300 nan 0.000 0.549 184 S N 0.635 116.497 115.700 0.270 0.000 2.374 184 S HA -0.139 4.334 4.470 0.006 0.000 0.227 184 S C 0.858 175.609 174.600 0.251 0.000 1.037 184 S CA 1.734 60.071 58.200 0.227 0.000 1.024 184 S CB -0.336 62.966 63.200 0.170 0.000 0.861 184 S HN 0.856 nan 8.310 nan 0.000 0.456 185 T N -1.804 112.852 114.554 0.170 0.000 2.681 185 T HA 0.389 4.743 4.350 0.006 0.000 0.296 185 T C -0.085 174.596 174.700 -0.032 0.000 1.157 185 T CA -0.851 61.276 62.100 0.045 0.000 1.025 185 T CB 0.925 69.742 68.868 -0.086 0.000 1.441 185 T HN -0.119 nan 8.240 nan 0.000 0.504 186 N N -0.334 118.306 118.700 -0.100 0.000 2.398 186 N HA 0.150 4.893 4.740 0.006 0.000 0.188 186 N C 0.912 176.275 175.510 -0.245 0.000 1.122 186 N CA 0.248 53.188 53.050 -0.183 0.000 0.866 186 N CB 0.119 38.527 38.487 -0.132 0.000 0.970 186 N HN 0.541 nan 8.380 nan 0.000 0.462 187 K N -0.104 120.172 120.400 -0.207 0.000 2.374 187 K HA 0.094 4.417 4.320 0.006 0.000 0.196 187 K C 0.377 176.830 176.600 -0.245 0.000 1.023 187 K CA -0.062 56.104 56.287 -0.201 0.000 1.103 187 K CB 0.527 32.944 32.500 -0.140 0.000 0.848 187 K HN 0.048 nan 8.250 nan 0.000 0.528 188 S N -1.484 114.028 115.700 -0.314 0.000 2.636 188 S HA 0.329 4.802 4.470 0.006 0.000 0.268 188 S C -0.770 173.601 174.600 -0.381 0.000 1.159 188 S CA -0.872 57.146 58.200 -0.303 0.000 0.815 188 S CB 0.212 63.366 63.200 -0.077 0.000 1.130 188 S HN -0.007 nan 8.310 nan 0.000 0.471 189 F N 0.930 120.947 119.950 0.113 0.000 2.639 189 F HA 0.453 4.983 4.527 0.005 0.000 0.300 189 F C 0.888 176.885 175.800 0.328 0.000 1.109 189 F CA -0.452 57.718 58.000 0.283 0.000 1.335 189 F CB 0.086 39.204 39.000 0.195 0.000 1.014 189 F HN 0.720 nan 8.300 nan 0.000 0.537 190 E N 2.735 123.128 120.200 0.323 0.000 2.417 190 E HA 0.194 4.547 4.350 0.006 0.000 0.261 190 E C -0.080 176.629 176.600 0.182 0.000 1.000 190 E CA 0.044 56.569 56.400 0.208 0.000 0.919 190 E CB 0.367 30.149 29.700 0.137 0.000 0.955 190 E HN 0.459 nan 8.360 nan 0.000 0.455 191 I N 0.533 121.133 120.570 0.050 0.000 2.797 191 I HA 0.621 4.794 4.170 0.006 0.000 0.307 191 I C -0.698 175.457 176.117 0.063 0.000 1.033 191 I CA -1.181 60.080 61.300 -0.065 0.000 1.071 191 I CB 2.046 39.883 38.000 -0.270 0.000 1.255 191 I HN 0.264 nan 8.210 nan 0.000 0.445 192 K N 3.465 123.923 120.400 0.096 0.000 2.482 192 K HA 0.486 4.809 4.320 0.006 0.000 0.251 192 K C -1.450 175.219 176.600 0.116 0.000 0.936 192 K CA -0.788 55.577 56.287 0.130 0.000 0.791 192 K CB 2.548 35.105 32.500 0.094 0.000 1.213 192 K HN 0.533 nan 8.250 nan 0.000 0.428 193 L N 4.557 125.821 121.223 0.068 0.000 2.361 193 L HA 0.151 4.494 4.340 0.006 0.000 0.278 193 L C 0.321 177.120 176.870 -0.119 0.000 1.113 193 L CA 0.357 55.025 54.840 -0.286 0.000 0.849 193 L CB 1.135 42.989 42.059 -0.342 0.000 1.155 193 L HN 0.611 nan 8.230 nan 0.000 0.452 194 V N 0.248 120.041 119.914 -0.203 0.000 3.432 194 V HA 0.472 4.595 4.120 0.006 0.000 0.298 194 V C 0.007 176.100 176.094 -0.002 0.000 1.464 194 V CA -0.116 62.164 62.300 -0.033 0.000 1.046 194 V CB 0.273 32.076 31.823 -0.033 0.000 0.887 194 V HN 0.784 nan 8.190 nan 0.000 0.441 195 D N -0.059 120.261 120.400 -0.134 0.000 2.863 195 D HA 0.464 5.108 4.640 0.006 0.000 0.245 195 D C -1.176 174.973 176.300 -0.252 0.000 1.211 195 D CA -0.349 53.596 54.000 -0.091 0.000 0.888 195 D CB 2.123 42.839 40.800 -0.140 0.000 1.483 195 D HN 0.187 nan 8.370 nan 0.000 0.533 196 F N 1.204 121.136 119.950 -0.030 0.000 2.791 196 F HA 0.265 4.796 4.527 0.005 0.000 0.316 196 F C 1.905 177.623 175.800 -0.136 0.000 1.134 196 F CA -0.550 57.383 58.000 -0.111 0.000 1.222 196 F CB 1.386 40.361 39.000 -0.042 0.000 1.034 196 F HN 0.521 nan 8.300 nan 0.000 0.516 197 G N 0.243 109.034 108.800 -0.015 0.000 2.448 197 G HA2 -0.154 3.809 3.960 0.006 0.000 0.219 197 G HA3 -0.154 3.809 3.960 0.006 0.000 0.219 197 G C 1.351 176.233 174.900 -0.030 0.000 1.127 197 G CA 0.756 45.858 45.100 0.003 0.000 0.766 197 G HN 0.384 nan 8.290 nan 0.000 0.552 198 L N 0.856 122.011 121.223 -0.113 0.000 2.693 198 L HA 0.237 4.581 4.340 0.006 0.000 0.235 198 L C 0.696 177.515 176.870 -0.086 0.000 1.127 198 L CA -0.368 54.420 54.840 -0.086 0.000 0.914 198 L CB 0.425 42.431 42.059 -0.087 0.000 1.193 198 L HN -0.004 nan 8.230 nan 0.000 0.502 199 S N 0.912 116.547 115.700 -0.109 0.000 2.579 199 S HA 0.238 4.711 4.470 0.006 0.000 0.275 199 S C -0.012 174.605 174.600 0.029 0.000 1.345 199 S CA 0.155 58.338 58.200 -0.029 0.000 1.031 199 S CB 1.187 64.453 63.200 0.109 0.000 0.892 199 S HN 0.163 nan 8.310 nan 0.000 0.529 200 K N 1.157 121.590 120.400 0.055 0.000 2.525 200 K HA 0.243 4.567 4.320 0.006 0.000 0.254 200 K C -1.318 175.292 176.600 0.017 0.000 0.934 200 K CA -0.496 55.806 56.287 0.024 0.000 0.802 200 K CB 1.464 33.976 32.500 0.020 0.000 1.295 200 K HN 0.572 nan 8.250 nan 0.000 0.433 201 E N 3.055 123.234 120.200 -0.036 0.000 2.360 201 E HA 0.054 4.407 4.350 0.006 0.000 0.269 201 E C 0.312 176.936 176.600 0.039 0.000 1.022 201 E CA 0.136 56.507 56.400 -0.049 0.000 0.887 201 E CB 0.412 30.159 29.700 0.078 0.000 0.990 201 E HN 0.469 nan 8.360 nan 0.000 0.426 202 F N 1.202 121.196 119.950 0.073 0.000 2.120 202 F HA -0.305 4.221 4.527 -0.001 0.000 0.300 202 F C 2.086 177.902 175.800 0.026 0.000 1.095 202 F CA 0.776 58.793 58.000 0.029 0.000 1.249 202 F CB -0.426 38.600 39.000 0.044 0.000 0.995 202 F HN 0.687 nan 8.300 nan 0.000 0.480 203 Y N 0.767 121.147 120.300 0.133 0.000 2.574 203 Y HA 0.016 4.574 4.550 0.014 0.000 0.294 203 Y C 1.494 177.410 175.900 0.026 0.000 1.142 203 Y CA 0.636 58.774 58.100 0.063 0.000 1.314 203 Y CB -0.731 37.748 38.460 0.031 0.000 0.991 203 Y HN -0.049 nan 8.280 nan 0.000 0.555 204 K N 0.654 120.772 120.400 -0.470 0.000 2.354 204 K HA 0.253 4.577 4.320 0.006 0.000 0.194 204 K C 0.038 176.517 176.600 -0.202 0.000 1.038 204 K CA -0.214 55.807 56.287 -0.444 0.000 1.052 204 K CB 0.375 32.565 32.500 -0.516 0.000 0.861 204 K HN 0.228 nan 8.250 nan 0.000 0.535 205 L N 2.469 123.618 121.223 -0.124 0.000 2.525 205 L HA -0.059 4.285 4.340 0.006 0.000 0.278 205 L C 0.227 177.021 176.870 -0.127 0.000 1.218 205 L CA 0.211 54.973 54.840 -0.129 0.000 0.878 205 L CB -0.016 41.952 42.059 -0.153 0.000 1.127 205 L HN 0.371 nan 8.230 nan 0.000 0.492 206 N N 1.014 119.638 118.700 -0.127 0.000 2.878 206 N HA -0.195 4.548 4.740 0.006 0.000 0.247 206 N C 0.763 176.228 175.510 -0.076 0.000 1.021 206 N CA 1.170 54.163 53.050 -0.096 0.000 0.873 206 N CB -1.114 37.318 38.487 -0.091 0.000 1.128 206 N HN 0.869 nan 8.380 nan 0.000 0.571 207 N N 0.647 119.295 118.700 -0.087 0.000 2.521 207 N HA 0.163 4.906 4.740 0.006 0.000 0.188 207 N C 0.980 176.454 175.510 -0.061 0.000 1.146 207 N CA 1.452 54.454 53.050 -0.080 0.000 0.893 207 N CB -0.001 38.416 38.487 -0.116 0.000 0.975 207 N HN 0.632 nan 8.380 nan 0.000 0.451 218 G N -1.838 106.971 108.800 0.015 0.000 2.343 218 G HA2 0.467 4.431 3.960 0.006 0.000 0.465 218 G HA3 0.467 4.431 3.960 0.006 0.000 0.465 218 G C -0.465 174.465 174.900 0.050 0.000 1.282 218 G CA 0.108 45.232 45.100 0.039 0.000 0.996 218 G HN 1.258 nan 8.290 nan 0.000 0.521 219 T N 2.838 117.449 114.554 0.096 0.000 2.779 219 T HA 0.436 4.789 4.350 0.006 0.000 0.296 219 T C -0.994 173.798 174.700 0.154 0.000 0.938 219 T CA -0.129 62.039 62.100 0.113 0.000 1.119 219 T CB 1.486 70.461 68.868 0.178 0.000 0.891 219 T HN 0.293 nan 8.240 nan 0.000 0.526 220 P HA -0.147 nan 4.420 nan 0.000 0.217 220 P C 0.997 178.362 177.300 0.107 0.000 1.151 220 P CA 1.119 64.224 63.100 0.008 0.000 0.849 220 P CB -0.013 31.634 31.700 -0.088 0.000 0.787 221 Y N -2.065 118.289 120.300 0.089 0.000 2.241 221 Y HA -0.148 4.405 4.550 0.005 0.000 0.286 221 Y C 1.959 177.760 175.900 -0.165 0.000 1.166 221 Y CA 0.934 58.981 58.100 -0.088 0.000 1.203 221 Y CB -1.459 36.794 38.460 -0.344 0.000 0.977 221 Y HN 0.018 nan 8.280 nan 0.000 0.529 222 F N -1.490 118.675 119.950 0.357 0.000 2.721 222 F HA 0.181 4.711 4.527 0.005 0.000 0.301 222 F C 0.710 176.712 175.800 0.337 0.000 1.096 222 F CA -0.704 57.500 58.000 0.339 0.000 1.308 222 F CB -0.173 38.979 39.000 0.254 0.000 1.086 222 F HN -0.282 nan 8.300 nan 0.000 0.587 223 V N -0.033 120.076 119.914 0.325 0.000 2.614 223 V HA 0.677 4.801 4.120 0.006 0.000 0.291 223 V C 0.464 176.504 176.094 -0.090 0.000 1.049 223 V CA -1.578 60.792 62.300 0.117 0.000 1.038 223 V CB 0.256 32.079 31.823 -0.000 0.000 0.980 223 V HN 0.120 nan 8.190 nan 0.000 0.481 224 A N 6.187 128.815 122.820 -0.319 0.000 2.407 224 A HA 0.560 4.883 4.320 0.006 0.000 0.248 224 A C -0.719 176.383 177.584 -0.803 0.000 1.082 224 A CA -1.067 50.386 52.037 -0.973 0.000 0.785 224 A CB 0.025 18.631 19.000 -0.656 0.000 1.020 224 A HN 0.820 nan 8.150 nan 0.000 0.489 225 P HA -0.215 nan 4.420 nan 0.000 0.216 225 P C 1.134 178.182 177.300 -0.420 0.000 1.150 225 P CA 1.620 64.352 63.100 -0.615 0.000 0.837 225 P CB 0.033 31.366 31.700 -0.612 0.000 0.786 226 E N 0.465 120.420 120.200 -0.408 0.000 2.204 226 E HA -0.088 4.265 4.350 0.006 0.000 0.195 226 E C 1.852 178.291 176.600 -0.268 0.000 0.990 226 E CA 1.098 57.347 56.400 -0.252 0.000 0.821 226 E CB -1.411 28.191 29.700 -0.164 0.000 0.750 226 E HN 0.100 nan 8.360 nan 0.000 0.477 227 V N 1.960 121.601 119.914 -0.454 0.000 2.307 227 V HA -0.218 3.905 4.120 0.006 0.000 0.245 227 V C 2.733 178.647 176.094 -0.300 0.000 1.045 227 V CA 1.497 63.434 62.300 -0.605 0.000 1.024 227 V CB -0.580 30.804 31.823 -0.731 0.000 0.651 227 V HN 0.190 nan 8.190 nan 0.000 0.449 228 L N 0.392 121.455 121.223 -0.268 0.000 2.191 228 L HA -0.137 4.206 4.340 0.006 0.000 0.212 228 L C 1.984 178.774 176.870 -0.133 0.000 1.103 228 L CA 1.479 56.210 54.840 -0.181 0.000 0.769 228 L CB -0.535 41.407 42.059 -0.196 0.000 0.908 228 L HN 0.385 nan 8.230 nan 0.000 0.438 229 N N -0.892 117.723 118.700 -0.142 0.000 2.268 229 N HA 0.002 4.746 4.740 0.006 0.000 0.204 229 N C -0.396 175.083 175.510 -0.052 0.000 1.124 229 N CA 0.169 53.161 53.050 -0.096 0.000 0.838 229 N CB 0.311 38.732 38.487 -0.109 0.000 0.994 229 N HN 0.004 nan 8.380 nan 0.000 0.489 230 T N -0.870 113.668 114.554 -0.028 0.000 2.797 230 T HA 0.142 4.495 4.350 0.006 0.000 0.279 230 T C 1.433 176.154 174.700 0.034 0.000 0.991 230 T CA -0.497 61.621 62.100 0.031 0.000 0.979 230 T CB 1.635 70.583 68.868 0.133 0.000 0.943 230 T HN 0.240 nan 8.240 nan 0.000 0.444 231 T N 1.476 116.042 114.554 0.021 0.000 2.788 231 T HA -0.125 4.228 4.350 0.006 0.000 0.268 231 T C 1.111 175.826 174.700 0.026 0.000 1.044 231 T CA 1.259 63.367 62.100 0.014 0.000 1.139 231 T CB -0.222 68.647 68.868 0.002 0.000 0.867 231 T HN 0.647 nan 8.240 nan 0.000 0.454 232 N N 0.962 119.683 118.700 0.034 0.000 3.195 232 N HA 0.270 5.013 4.740 0.006 0.000 0.306 232 N C 0.179 175.715 175.510 0.045 0.000 1.454 232 N CA -0.727 52.336 53.050 0.021 0.000 0.752 232 N CB 0.255 38.732 38.487 -0.017 0.000 1.997 232 N HN 0.284 nan 8.380 nan 0.000 0.478 233 E N -0.722 119.429 120.200 -0.082 0.000 2.609 233 E HA 0.291 4.645 4.350 0.006 0.000 0.208 233 E C -0.723 175.556 176.600 -0.535 0.000 1.013 233 E CA -0.203 55.987 56.400 -0.350 0.000 1.093 233 E CB 0.299 29.808 29.700 -0.318 0.000 1.129 233 E HN 0.310 nan 8.360 nan 0.000 0.450 234 S N 1.575 117.143 115.700 -0.219 0.000 4.139 234 S HA 0.149 4.623 4.470 0.006 0.000 0.215 234 S C -0.753 173.816 174.600 -0.052 0.000 1.390 234 S CA -0.130 57.981 58.200 -0.148 0.000 0.885 234 S CB -0.745 62.425 63.200 -0.051 0.000 1.560 234 S HN 0.304 nan 8.310 nan 0.000 0.449 235 Y N -1.920 118.346 120.300 -0.057 0.000 2.638 235 Y HA 0.829 5.383 4.550 0.006 0.000 0.335 235 Y C 0.088 175.930 175.900 -0.096 0.000 1.155 235 Y CA -1.576 56.482 58.100 -0.070 0.000 1.046 235 Y CB 0.444 38.866 38.460 -0.064 0.000 1.303 235 Y HN 0.183 nan 8.280 nan 0.000 0.460 236 G N -0.147 108.713 108.800 0.099 0.000 2.820 236 G HA2 0.556 4.519 3.960 0.006 0.000 0.291 236 G HA3 0.556 4.519 3.960 0.006 0.000 0.291 236 G C -2.283 172.608 174.900 -0.016 0.000 1.323 236 G CA -2.135 42.911 45.100 -0.090 0.000 1.055 236 G HN 0.479 nan 8.290 nan 0.000 0.520 237 P HA -0.025 nan 4.420 nan 0.000 0.228 237 P C 1.072 178.345 177.300 -0.044 0.000 1.151 237 P CA 0.757 63.724 63.100 -0.222 0.000 0.770 237 P CB 0.282 31.547 31.700 -0.725 0.000 0.786 238 K N -0.056 120.362 120.400 0.029 0.000 2.442 238 K HA -0.107 4.216 4.320 0.006 0.000 0.198 238 K C 2.198 178.935 176.600 0.228 0.000 1.044 238 K CA 1.264 57.649 56.287 0.162 0.000 0.948 238 K CB -0.718 31.866 32.500 0.139 0.000 0.762 238 K HN 0.352 nan 8.250 nan 0.000 0.472 239 C N 0.365 119.769 119.300 0.173 0.000 2.425 239 C HA -0.093 4.370 4.460 0.006 0.000 0.277 239 C C 1.857 177.025 174.990 0.297 0.000 1.280 239 C CA 0.576 59.689 59.018 0.159 0.000 1.744 239 C CB -0.547 27.207 27.740 0.025 0.000 1.989 239 C HN 0.323 nan 8.230 nan 0.000 0.491 240 D N 1.672 122.278 120.400 0.345 0.000 2.149 240 D HA 0.030 4.674 4.640 0.006 0.000 0.201 240 D C 2.534 179.087 176.300 0.422 0.000 0.972 240 D CA 1.858 56.101 54.000 0.405 0.000 0.835 240 D CB -0.449 40.672 40.800 0.534 0.000 0.966 240 D HN 0.662 nan 8.370 nan 0.000 0.476 241 A N 1.121 124.225 122.820 0.474 0.000 1.902 241 A HA -0.172 4.151 4.320 0.006 0.000 0.217 241 A C 2.110 179.960 177.584 0.443 0.000 1.181 241 A CA 1.069 53.413 52.037 0.511 0.000 0.623 241 A CB -1.103 18.173 19.000 0.460 0.000 0.818 241 A HN 0.423 nan 8.150 nan 0.000 0.443 242 W N 1.481 122.921 121.300 0.235 0.000 2.335 242 W HA -0.168 4.494 4.660 0.004 0.000 0.311 242 W C 2.040 178.697 176.519 0.230 0.000 1.213 242 W CA 2.066 59.530 57.345 0.197 0.000 1.274 242 W CB -0.757 28.789 29.460 0.142 0.000 1.148 242 W HN 0.386 nan 8.180 nan 0.000 0.498 243 S N 1.045 117.075 115.700 0.550 0.000 2.370 243 S HA -0.181 4.293 4.470 0.006 0.000 0.226 243 S C 2.121 176.924 174.600 0.337 0.000 1.033 243 S CA 1.866 60.360 58.200 0.489 0.000 1.011 243 S CB -0.826 62.627 63.200 0.421 0.000 0.852 243 S HN 0.375 nan 8.310 nan 0.000 0.457 244 A N 1.386 124.342 122.820 0.227 0.000 1.930 244 A HA 0.100 4.423 4.320 0.006 0.000 0.217 244 A C 2.324 179.972 177.584 0.106 0.000 1.175 244 A CA 1.634 53.715 52.037 0.073 0.000 0.627 244 A CB -1.318 17.598 19.000 -0.140 0.000 0.815 244 A HN 0.521 nan 8.150 nan 0.000 0.443 245 G N -0.507 108.362 108.800 0.114 0.000 2.422 245 G HA2 -0.107 3.856 3.960 0.006 0.000 0.218 245 G HA3 -0.107 3.856 3.960 0.006 0.000 0.218 245 G C 1.485 176.358 174.900 -0.044 0.000 1.146 245 G CA 1.227 46.318 45.100 -0.015 0.000 0.769 245 G HN 0.313 nan 8.290 nan 0.000 0.547 246 V N 0.771 120.662 119.914 -0.039 0.000 2.343 246 V HA -0.124 3.999 4.120 0.006 0.000 0.247 246 V C 2.676 178.872 176.094 0.170 0.000 1.051 246 V CA 1.621 63.915 62.300 -0.011 0.000 1.036 246 V CB -0.445 31.382 31.823 0.006 0.000 0.654 246 V HN 0.400 nan 8.190 nan 0.000 0.451 247 L N -0.554 120.884 121.223 0.358 0.000 2.046 247 L HA -0.190 4.153 4.340 0.006 0.000 0.208 247 L C 2.366 179.332 176.870 0.159 0.000 1.077 247 L CA 1.705 56.750 54.840 0.341 0.000 0.747 247 L CB -0.254 41.915 42.059 0.184 0.000 0.896 247 L HN 0.337 nan 8.230 nan 0.000 0.432 248 L N -0.627 120.655 121.223 0.097 0.000 2.046 248 L HA -0.293 4.051 4.340 0.006 0.000 0.208 248 L C 2.633 179.527 176.870 0.041 0.000 1.077 248 L CA 2.028 56.902 54.840 0.057 0.000 0.747 248 L CB -1.113 40.965 42.059 0.033 0.000 0.896 248 L HN 0.413 nan 8.230 nan 0.000 0.432 249 H N -0.720 118.326 119.070 -0.040 0.000 2.319 249 H HA -0.190 4.369 4.556 0.005 0.000 0.299 249 H C 2.195 177.506 175.328 -0.029 0.000 1.092 249 H CA 2.296 58.320 56.048 -0.039 0.000 1.302 249 H CB -0.053 29.659 29.762 -0.083 0.000 1.373 249 H HN 0.397 nan 8.280 nan 0.000 0.497 250 L N 1.054 122.364 121.223 0.145 0.000 2.012 250 L HA -0.160 4.183 4.340 0.006 0.000 0.210 250 L C 2.562 179.459 176.870 0.045 0.000 1.073 250 L CA 1.406 56.302 54.840 0.093 0.000 0.748 250 L CB -0.944 41.193 42.059 0.131 0.000 0.891 250 L HN 0.247 nan 8.230 nan 0.000 0.431 251 L N -1.312 119.944 121.223 0.054 0.000 2.046 251 L HA -0.232 4.112 4.340 0.006 0.000 0.208 251 L C 2.518 179.380 176.870 -0.012 0.000 1.077 251 L CA 1.337 56.199 54.840 0.036 0.000 0.747 251 L CB -0.550 41.541 42.059 0.053 0.000 0.896 251 L HN 0.329 nan 8.230 nan 0.000 0.432 252 L N -1.345 119.848 121.223 -0.051 0.000 2.131 252 L HA -0.096 4.247 4.340 0.006 0.000 0.206 252 L C 2.283 179.076 176.870 -0.128 0.000 1.087 252 L CA 0.718 55.503 54.840 -0.091 0.000 0.767 252 L CB -0.126 41.851 42.059 -0.136 0.000 0.917 252 L HN 0.306 nan 8.230 nan 0.000 0.441 253 M N -1.488 117.995 119.600 -0.195 0.000 2.461 253 M HA 0.287 4.771 4.480 0.006 0.000 0.255 253 M C 1.536 177.756 176.300 -0.135 0.000 1.137 253 M CA 0.889 56.055 55.300 -0.223 0.000 1.086 253 M CB 0.009 32.342 32.600 -0.444 0.000 1.356 253 M HN 0.326 nan 8.290 nan 0.000 0.487 254 G N 1.269 110.019 108.800 -0.083 0.000 2.176 254 G HA2 -0.105 3.858 3.960 0.006 0.000 0.253 254 G HA3 -0.105 3.858 3.960 0.006 0.000 0.253 254 G C 0.183 175.078 174.900 -0.010 0.000 0.979 254 G CA 0.356 45.434 45.100 -0.038 0.000 0.641 254 G HN 0.856 nan 8.290 nan 0.000 0.530 255 A N -1.273 121.542 122.820 -0.009 0.000 2.604 255 A HA 0.915 5.238 4.320 0.006 0.000 0.295 255 A C 0.136 177.724 177.584 0.006 0.000 1.067 255 A CA 0.115 52.138 52.037 -0.023 0.000 0.683 255 A CB 1.193 20.168 19.000 -0.042 0.000 1.281 255 A HN 1.874 nan 8.150 nan 0.000 0.407 256 V N -0.428 119.378 119.914 -0.181 0.000 3.096 256 V HA 0.401 4.525 4.120 0.006 0.000 0.306 256 V C -1.548 174.277 176.094 -0.448 0.000 1.088 256 V CA -0.618 61.483 62.300 -0.331 0.000 1.129 256 V CB 0.283 31.730 31.823 -0.626 0.000 1.014 256 V HN 0.729 nan 8.190 nan 0.000 0.486 257 P HA 0.088 nan 4.420 nan 0.000 0.229 257 P C 0.016 176.634 177.300 -1.135 0.000 1.160 257 P CA 1.019 63.363 63.100 -1.261 0.000 0.777 257 P CB -0.037 30.580 31.700 -1.805 0.000 0.814 258 F N 1.769 121.598 119.950 -0.202 0.000 2.531 258 F HA 0.355 4.886 4.527 0.005 0.000 0.333 258 F C -2.312 173.464 175.800 -0.041 0.000 1.292 258 F CA -2.420 55.536 58.000 -0.073 0.000 1.184 258 F CB 1.257 40.265 39.000 0.012 0.000 1.426 258 F HN -0.181 nan 8.300 nan 0.000 0.559 259 P HA 0.185 nan 4.420 nan 0.000 0.219 259 P C 0.531 177.917 177.300 0.143 0.000 1.847 259 P CA 0.153 63.247 63.100 -0.010 0.000 1.059 259 P CB 0.631 32.268 31.700 -0.105 0.000 1.900 260 G N 0.969 109.930 108.800 0.267 0.000 2.544 260 G HA2 0.161 4.124 3.960 0.006 0.000 0.242 260 G HA3 0.161 4.124 3.960 0.006 0.000 0.242 260 G C 1.133 176.133 174.900 0.166 0.000 1.247 260 G CA -0.503 44.708 45.100 0.185 0.000 0.840 260 G HN 0.151 nan 8.290 nan 0.000 0.578 261 V N 1.516 121.489 119.914 0.099 0.000 2.809 261 V HA -0.001 4.122 4.120 0.006 0.000 0.256 261 V C 0.962 177.092 176.094 0.060 0.000 1.080 261 V CA 1.876 64.222 62.300 0.077 0.000 1.102 261 V CB -1.436 30.417 31.823 0.050 0.000 0.705 261 V HN 0.930 nan 8.190 nan 0.000 0.475 262 N N -2.820 115.907 118.700 0.045 0.000 3.039 262 N HA 0.223 4.966 4.740 0.006 0.000 0.257 262 N C -0.135 175.369 175.510 -0.011 0.000 1.497 262 N CA -0.567 52.489 53.050 0.010 0.000 0.861 262 N CB 0.348 38.838 38.487 0.005 0.000 1.479 262 N HN -0.274 nan 8.380 nan 0.000 0.547 263 D N -0.175 120.199 120.400 -0.043 0.000 2.123 263 D HA -0.093 4.551 4.640 0.006 0.000 0.196 263 D C 1.759 178.040 176.300 -0.031 0.000 0.992 263 D CA 2.143 56.108 54.000 -0.059 0.000 0.833 263 D CB -0.597 40.165 40.800 -0.064 0.000 0.954 263 D HN 0.659 nan 8.370 nan 0.000 0.455 264 A N 0.750 123.559 122.820 -0.019 0.000 1.902 264 A HA -0.226 4.097 4.320 0.006 0.000 0.217 264 A C 2.003 179.585 177.584 -0.003 0.000 1.181 264 A CA 2.057 54.086 52.037 -0.014 0.000 0.623 264 A CB -0.620 18.374 19.000 -0.010 0.000 0.818 264 A HN 0.158 nan 8.150 nan 0.000 0.443 265 D N -0.969 119.438 120.400 0.012 0.000 2.097 265 D HA -0.101 4.542 4.640 0.006 0.000 0.195 265 D C 1.993 178.322 176.300 0.049 0.000 0.989 265 D CA 1.932 55.951 54.000 0.031 0.000 0.827 265 D CB -0.327 40.500 40.800 0.045 0.000 0.966 265 D HN 0.348 nan 8.370 nan 0.000 0.456 266 T N 0.349 114.940 114.554 0.062 0.000 2.684 266 T HA -0.127 4.227 4.350 0.006 0.000 0.267 266 T C 2.159 176.877 174.700 0.030 0.000 1.036 266 T CA 1.208 63.369 62.100 0.103 0.000 1.148 266 T CB -0.327 68.602 68.868 0.102 0.000 0.863 266 T HN 0.199 nan 8.240 nan 0.000 0.436 267 I N 0.928 121.487 120.570 -0.017 0.000 2.208 267 I HA -0.204 3.969 4.170 0.006 0.000 0.245 267 I C 2.800 178.869 176.117 -0.080 0.000 1.097 267 I CA 1.119 62.380 61.300 -0.065 0.000 1.363 267 I CB -0.402 37.562 38.000 -0.061 0.000 1.051 267 I HN 0.248 nan 8.210 nan 0.000 0.413 268 S N 0.144 115.819 115.700 -0.042 0.000 2.368 268 S HA -0.243 4.230 4.470 0.006 0.000 0.225 268 S C 2.017 176.594 174.600 -0.038 0.000 1.030 268 S CA 1.534 59.712 58.200 -0.038 0.000 0.999 268 S CB -0.148 63.045 63.200 -0.012 0.000 0.844 268 S HN 0.443 nan 8.310 nan 0.000 0.459 269 Q N 0.005 119.805 119.800 -0.000 0.000 2.079 269 Q HA -0.063 4.281 4.340 0.006 0.000 0.200 269 Q C 2.316 178.241 176.000 -0.126 0.000 0.974 269 Q CA 1.654 57.491 55.803 0.056 0.000 0.840 269 Q CB -0.306 28.556 28.738 0.206 0.000 0.898 269 Q HN 0.465 nan 8.270 nan 0.000 0.430 270 V N 0.905 120.587 119.914 -0.387 0.000 2.287 270 V HA -0.253 3.871 4.120 0.006 0.000 0.248 270 V C 2.132 177.939 176.094 -0.478 0.000 1.053 270 V CA 1.337 63.127 62.300 -0.849 0.000 1.027 270 V CB -0.433 31.040 31.823 -0.585 0.000 0.646 270 V HN 0.303 nan 8.190 nan 0.000 0.447 271 L N 0.154 121.211 121.223 -0.277 0.000 2.093 271 L HA -0.076 4.267 4.340 0.006 0.000 0.208 271 L C 1.987 178.788 176.870 -0.116 0.000 1.085 271 L CA 1.948 56.673 54.840 -0.192 0.000 0.755 271 L CB -1.370 40.604 42.059 -0.141 0.000 0.904 271 L HN 0.454 nan 8.230 nan 0.000 0.435 272 N N -1.629 117.027 118.700 -0.073 0.000 2.432 272 N HA -0.024 4.719 4.740 0.006 0.000 0.174 272 N C 0.518 176.044 175.510 0.026 0.000 1.037 272 N CA -0.056 52.983 53.050 -0.019 0.000 0.892 272 N CB 0.452 38.935 38.487 -0.006 0.000 1.049 272 N HN 0.077 nan 8.380 nan 0.000 0.442 273 K N 2.440 122.882 120.400 0.070 0.000 2.349 273 K HA 0.083 4.406 4.320 0.006 0.000 0.289 273 K C -0.653 176.055 176.600 0.179 0.000 1.064 273 K CA -0.111 56.271 56.287 0.158 0.000 0.947 273 K CB 0.538 33.229 32.500 0.318 0.000 1.007 273 K HN -0.114 nan 8.250 nan 0.000 0.478 274 K N 6.032 126.496 120.400 0.106 0.000 2.284 274 K HA 0.162 4.485 4.320 0.006 0.000 0.287 274 K C -0.490 176.136 176.600 0.044 0.000 1.081 274 K CA -0.436 55.907 56.287 0.094 0.000 0.910 274 K CB 0.447 32.981 32.500 0.056 0.000 1.088 274 K HN 0.582 nan 8.250 nan 0.000 0.478 275 L N 3.635 124.874 121.223 0.027 0.000 2.410 275 L HA 0.134 4.477 4.340 0.006 0.000 0.273 275 L C 0.367 177.084 176.870 -0.255 0.000 1.152 275 L CA -0.386 54.327 54.840 -0.211 0.000 0.855 275 L CB 0.384 42.212 42.059 -0.386 0.000 1.129 275 L HN 0.832 nan 8.230 nan 0.000 0.463 276 C N 3.729 122.850 119.300 -0.298 0.000 2.301 276 C HA 0.480 4.943 4.460 0.006 0.000 0.313 276 C C 0.623 175.473 174.990 -0.234 0.000 1.121 276 C CA -0.603 58.316 59.018 -0.164 0.000 1.507 276 C CB -0.708 27.001 27.740 -0.052 0.000 1.975 276 C HN 0.764 nan 8.230 nan 0.000 0.425 277 F N 1.828 121.689 119.950 -0.148 0.000 2.754 277 F HA 0.255 4.786 4.527 0.006 0.000 0.303 277 F C 1.874 177.643 175.800 -0.051 0.000 1.196 277 F CA 1.549 59.367 58.000 -0.303 0.000 1.416 277 F CB -0.194 38.517 39.000 -0.482 0.000 1.092 277 F HN 0.754 nan 8.300 nan 0.000 0.541 278 E N -0.120 120.150 120.200 0.117 0.000 2.498 278 E HA 0.159 4.512 4.350 0.006 0.000 0.203 278 E C 0.715 177.376 176.600 0.102 0.000 1.013 278 E CA 0.472 56.934 56.400 0.103 0.000 0.927 278 E CB -1.482 28.254 29.700 0.059 0.000 1.012 278 E HN 0.493 nan 8.360 nan 0.000 0.482 279 N N 2.662 121.442 118.700 0.134 0.000 2.412 279 N HA 0.162 4.905 4.740 0.006 0.000 0.254 279 N C -0.837 174.729 175.510 0.093 0.000 1.232 279 N CA -0.409 52.697 53.050 0.094 0.000 0.880 279 N CB -0.036 38.497 38.487 0.076 0.000 1.076 279 N HN 0.141 nan 8.380 nan 0.000 0.458 280 P HA -0.118 nan 4.420 nan 0.000 0.226 280 P C 0.222 177.499 177.300 -0.037 0.000 1.153 280 P CA 0.606 63.709 63.100 0.005 0.000 0.777 280 P CB 0.191 31.882 31.700 -0.015 0.000 0.794 281 N N -0.178 118.446 118.700 -0.126 0.000 2.205 281 N HA -0.169 4.574 4.740 0.006 0.000 0.186 281 N C 1.408 176.756 175.510 -0.269 0.000 1.015 281 N CA 1.212 54.110 53.050 -0.253 0.000 0.862 281 N CB -0.849 37.386 38.487 -0.420 0.000 0.986 281 N HN 0.338 nan 8.380 nan 0.000 0.429 282 Y N 1.077 121.370 120.300 -0.012 0.000 2.578 282 Y HA 0.011 4.565 4.550 0.006 0.000 0.297 282 Y C 2.510 178.412 175.900 0.004 0.000 1.176 282 Y CA 0.434 58.540 58.100 0.010 0.000 1.315 282 Y CB -1.449 37.062 38.460 0.086 0.000 1.031 282 Y HN 0.227 nan 8.280 nan 0.000 0.524 283 N N 0.167 118.923 118.700 0.093 0.000 2.334 283 N HA -0.178 4.565 4.740 0.006 0.000 0.187 283 N C 2.011 177.534 175.510 0.022 0.000 1.016 283 N CA 1.410 54.486 53.050 0.043 0.000 0.879 283 N CB -0.942 37.548 38.487 0.005 0.000 0.965 283 N HN 0.294 nan 8.380 nan 0.000 0.438 284 V N -0.051 119.876 119.914 0.023 0.000 2.913 284 V HA 0.161 4.284 4.120 0.006 0.000 0.260 284 V C 0.734 176.930 176.094 0.171 0.000 1.098 284 V CA 0.549 62.871 62.300 0.037 0.000 1.121 284 V CB -0.448 31.383 31.823 0.014 0.000 0.714 284 V HN 0.581 nan 8.190 nan 0.000 0.487 285 L N 1.016 122.338 121.223 0.164 0.000 2.379 285 L HA 0.402 4.745 4.340 0.006 0.000 0.269 285 L C 0.800 177.795 176.870 0.208 0.000 1.084 285 L CA -0.106 54.854 54.840 0.200 0.000 0.802 285 L CB 1.347 43.439 42.059 0.055 0.000 1.175 285 L HN 0.267 nan 8.230 nan 0.000 0.448 286 S N 1.163 117.051 115.700 0.313 0.000 2.566 286 S HA 0.094 4.568 4.470 0.006 0.000 0.280 286 S C -1.888 172.757 174.600 0.074 0.000 1.343 286 S CA -0.881 57.471 58.200 0.254 0.000 1.036 286 S CB 0.662 64.071 63.200 0.349 0.000 0.866 286 S HN 0.435 nan 8.310 nan 0.000 0.526 287 P HA -0.102 nan 4.420 nan 0.000 0.216 287 P C 1.472 178.761 177.300 -0.018 0.000 1.150 287 P CA 1.103 64.211 63.100 0.014 0.000 0.843 287 P CB -0.046 31.673 31.700 0.031 0.000 0.787 288 L N -1.304 119.945 121.223 0.043 0.000 2.056 288 L HA -0.170 4.174 4.340 0.006 0.000 0.207 288 L C 2.483 179.215 176.870 -0.230 0.000 1.078 288 L CA 1.607 56.505 54.840 0.097 0.000 0.749 288 L CB -1.154 41.107 42.059 0.336 0.000 0.901 288 L HN -0.041 nan 8.230 nan 0.000 0.433 289 A N -0.105 122.337 122.820 -0.630 0.000 1.877 289 A HA -0.246 4.077 4.320 0.006 0.000 0.216 289 A C 2.395 179.553 177.584 -0.710 0.000 1.186 289 A CA 1.674 52.997 52.037 -1.190 0.000 0.620 289 A CB -0.570 17.798 19.000 -1.053 0.000 0.822 289 A HN 0.279 nan 8.150 nan 0.000 0.443 290 R N -0.694 119.545 120.500 -0.435 0.000 2.096 290 R HA -0.220 4.124 4.340 0.006 0.000 0.240 290 R C 1.974 177.947 176.300 -0.544 0.000 1.139 290 R CA 2.026 57.877 56.100 -0.416 0.000 0.952 290 R CB -0.378 29.802 30.300 -0.200 0.000 0.854 290 R HN 0.686 nan 8.270 nan 0.000 0.436 291 D N -0.398 119.779 120.400 -0.373 0.000 2.144 291 D HA -0.156 4.488 4.640 0.006 0.000 0.200 291 D C 1.799 177.787 176.300 -0.520 0.000 0.978 291 D CA 0.624 54.429 54.000 -0.325 0.000 0.833 291 D CB 0.073 40.846 40.800 -0.045 0.000 0.961 291 D HN 0.079 nan 8.370 nan 0.000 0.470 292 L N 0.297 121.129 121.223 -0.652 0.000 2.017 292 L HA -0.047 4.296 4.340 0.006 0.000 0.208 292 L C 2.079 178.541 176.870 -0.680 0.000 1.073 292 L CA 1.466 55.816 54.840 -0.818 0.000 0.745 292 L CB -0.688 40.931 42.059 -0.733 0.000 0.894 292 L HN 0.207 nan 8.230 nan 0.000 0.432 293 L N -0.607 120.187 121.223 -0.715 0.000 2.013 293 L HA -0.285 4.058 4.340 0.006 0.000 0.212 293 L C 2.736 179.033 176.870 -0.955 0.000 1.073 293 L CA 1.915 56.302 54.840 -0.755 0.000 0.753 293 L CB -0.666 40.882 42.059 -0.851 0.000 0.890 293 L HN 0.601 nan 8.230 nan 0.000 0.432 294 S N -0.906 114.062 115.700 -1.219 0.000 2.399 294 S HA -0.156 4.317 4.470 0.006 0.000 0.231 294 S C 1.620 175.922 174.600 -0.497 0.000 1.022 294 S CA 1.190 58.842 58.200 -0.914 0.000 0.983 294 S CB -0.416 62.377 63.200 -0.679 0.000 0.803 294 S HN 0.460 nan 8.310 nan 0.000 0.480 295 N N 1.106 119.430 118.700 -0.628 0.000 2.446 295 N HA 0.218 4.961 4.740 0.006 0.000 0.179 295 N C 1.490 176.702 175.510 -0.495 0.000 1.054 295 N CA 0.662 53.280 53.050 -0.720 0.000 0.905 295 N CB -0.112 37.468 38.487 -1.513 0.000 0.973 295 N HN 0.459 nan 8.380 nan 0.000 0.448 296 L N 0.044 121.046 121.223 -0.368 0.000 2.253 296 L HA 0.143 4.486 4.340 0.006 0.000 0.205 296 L C 1.132 177.940 176.870 -0.103 0.000 1.078 296 L CA 0.492 55.260 54.840 -0.121 0.000 0.805 296 L CB 0.049 42.072 42.059 -0.060 0.000 0.963 296 L HN -0.029 nan 8.230 nan 0.000 0.459 297 L N 0.916 121.992 121.223 -0.246 0.000 3.001 297 L HA 0.175 4.518 4.340 0.006 0.000 0.234 297 L C 0.032 176.927 176.870 0.042 0.000 1.321 297 L CA -0.293 54.305 54.840 -0.404 0.000 1.138 297 L CB -0.533 41.276 42.059 -0.416 0.000 1.503 297 L HN 0.155 nan 8.230 nan 0.000 0.487 298 N N 1.131 119.939 118.700 0.180 0.000 2.414 298 N HA 0.137 4.881 4.740 0.006 0.000 0.256 298 N C 1.021 176.764 175.510 0.388 0.000 1.029 298 N CA -0.066 53.120 53.050 0.226 0.000 0.948 298 N CB 1.077 39.619 38.487 0.093 0.000 1.102 298 N HN 0.196 nan 8.380 nan 0.000 0.496 299 R N 1.530 122.242 120.500 0.353 0.000 2.193 299 R HA -0.057 4.286 4.340 0.006 0.000 0.229 299 R C 0.316 176.674 176.300 0.096 0.000 1.110 299 R CA 0.578 56.805 56.100 0.212 0.000 0.988 299 R CB -0.061 30.322 30.300 0.138 0.000 0.871 299 R HN 0.478 nan 8.270 nan 0.000 0.458 300 N N 0.850 119.613 118.700 0.104 0.000 2.399 300 N HA -0.024 4.719 4.740 0.006 0.000 0.259 300 N C 0.845 176.404 175.510 0.082 0.000 1.160 300 N CA 0.135 53.227 53.050 0.069 0.000 0.946 300 N CB 1.241 39.765 38.487 0.061 0.000 1.156 300 N HN -0.181 nan 8.380 nan 0.000 0.489 301 V N 3.241 123.190 119.914 0.059 0.000 2.427 301 V HA -0.188 3.936 4.120 0.006 0.000 0.248 301 V C 1.595 177.734 176.094 0.074 0.000 1.051 301 V CA 1.480 63.821 62.300 0.069 0.000 1.048 301 V CB -0.328 31.516 31.823 0.035 0.000 0.666 301 V HN 0.621 nan 8.190 nan 0.000 0.456 302 D N -0.004 120.430 120.400 0.056 0.000 2.149 302 D HA -0.181 4.463 4.640 0.006 0.000 0.198 302 D C 2.153 178.499 176.300 0.077 0.000 0.990 302 D CA 1.447 55.480 54.000 0.055 0.000 0.839 302 D CB -0.025 40.799 40.800 0.040 0.000 0.948 302 D HN 0.592 nan 8.370 nan 0.000 0.460 303 E N 0.095 120.345 120.200 0.085 0.000 2.250 303 E HA 0.003 4.357 4.350 0.006 0.000 0.192 303 E C 1.087 177.771 176.600 0.140 0.000 0.986 303 E CA -0.265 56.195 56.400 0.100 0.000 0.849 303 E CB 0.404 30.148 29.700 0.073 0.000 0.797 303 E HN 0.086 nan 8.360 nan 0.000 0.482 304 R N 1.141 121.726 120.500 0.141 0.000 2.640 304 R HA -0.042 4.302 4.340 0.006 0.000 0.270 304 R C -0.440 176.036 176.300 0.294 0.000 1.024 304 R CA -0.249 55.954 56.100 0.172 0.000 1.085 304 R CB 0.240 30.662 30.300 0.203 0.000 0.963 304 R HN -0.159 nan 8.270 nan 0.000 0.426 305 F N 3.230 123.201 119.950 0.036 0.000 2.602 305 F HA -0.051 4.481 4.527 0.009 0.000 0.367 305 F C 0.870 176.705 175.800 0.059 0.000 1.126 305 F CA -0.305 57.700 58.000 0.009 0.000 1.321 305 F CB 0.119 39.075 39.000 -0.075 0.000 1.094 305 F HN 0.630 nan 8.300 nan 0.000 0.594 306 D N 0.994 121.499 120.400 0.175 0.000 2.529 306 D HA 0.452 5.095 4.640 0.006 0.000 0.273 306 D C 0.821 177.195 176.300 0.124 0.000 1.197 306 D CA -0.245 53.870 54.000 0.191 0.000 1.070 306 D CB 0.108 41.011 40.800 0.172 0.000 1.134 306 D HN 0.410 nan 8.370 nan 0.000 0.590 307 A N -0.298 122.681 122.820 0.264 0.000 1.940 307 A HA -0.198 4.126 4.320 0.006 0.000 0.219 307 A C 2.005 179.571 177.584 -0.030 0.000 1.176 307 A CA 2.404 54.573 52.037 0.220 0.000 0.631 307 A CB -0.857 18.403 19.000 0.433 0.000 0.814 307 A HN 0.552 nan 8.150 nan 0.000 0.446 308 M N -0.199 119.380 119.600 -0.034 0.000 2.117 308 M HA -0.081 4.402 4.480 0.006 0.000 0.262 308 M C 1.971 178.100 176.300 -0.285 0.000 1.065 308 M CA 1.512 56.670 55.300 -0.238 0.000 1.114 308 M CB -0.611 31.873 32.600 -0.193 0.000 1.361 308 M HN 0.311 nan 8.290 nan 0.000 0.408 309 R N -0.204 120.073 120.500 -0.370 0.000 2.092 309 R HA 0.002 4.345 4.340 0.006 0.000 0.231 309 R C 2.148 178.016 176.300 -0.720 0.000 1.119 309 R CA 1.397 57.073 56.100 -0.706 0.000 0.970 309 R CB -1.126 28.464 30.300 -1.183 0.000 0.864 309 R HN 0.542 nan 8.270 nan 0.000 0.440 310 A N 1.247 123.756 122.820 -0.517 0.000 1.902 310 A HA -0.111 4.212 4.320 0.006 0.000 0.217 310 A C 2.293 179.719 177.584 -0.265 0.000 1.181 310 A CA 1.055 52.836 52.037 -0.427 0.000 0.623 310 A CB -0.510 17.710 19.000 -1.301 0.000 0.818 310 A HN 0.183 nan 8.150 nan 0.000 0.443 311 L N -1.026 120.055 121.223 -0.236 0.000 2.141 311 L HA -0.208 4.136 4.340 0.006 0.000 0.209 311 L C 2.744 179.580 176.870 -0.056 0.000 1.094 311 L CA 1.301 56.092 54.840 -0.081 0.000 0.763 311 L CB -0.362 41.649 42.059 -0.080 0.000 0.908 311 L HN 0.497 nan 8.230 nan 0.000 0.437 312 Q N -1.702 118.034 119.800 -0.108 0.000 2.331 312 Q HA -0.064 4.279 4.340 0.006 0.000 0.203 312 Q C 0.723 176.705 176.000 -0.030 0.000 0.944 312 Q CA 0.040 55.790 55.803 -0.088 0.000 0.892 312 Q CB 0.064 28.716 28.738 -0.143 0.000 0.983 312 Q HN 0.399 nan 8.270 nan 0.000 0.482 313 H N 1.419 120.448 119.070 -0.068 0.000 2.928 313 H HA -0.017 4.542 4.556 0.005 0.000 0.338 313 H C -1.867 173.493 175.328 0.055 0.000 1.047 313 H CA -1.199 54.877 56.048 0.046 0.000 1.435 313 H CB 1.251 31.124 29.762 0.185 0.000 1.428 313 H HN -0.075 nan 8.280 nan 0.000 0.590 314 P HA -0.149 nan 4.420 nan 0.000 0.219 314 P C 1.274 178.627 177.300 0.088 0.000 1.146 314 P CA 1.009 64.051 63.100 -0.097 0.000 0.808 314 P CB -0.142 31.446 31.700 -0.187 0.000 0.779 315 W N 0.010 121.423 121.300 0.188 0.000 2.374 315 W HA -0.145 4.517 4.660 0.004 0.000 0.288 315 W C 1.679 178.257 176.519 0.098 0.000 1.218 315 W CA 1.316 58.751 57.345 0.150 0.000 1.245 315 W CB -0.354 29.218 29.460 0.187 0.000 1.126 315 W HN -0.164 nan 8.180 nan 0.000 0.545 316 I N -0.420 120.271 120.570 0.202 0.000 2.494 316 I HA -0.104 4.070 4.170 0.006 0.000 0.250 316 I C 2.429 178.547 176.117 0.001 0.000 1.112 316 I CA 1.690 63.022 61.300 0.054 0.000 1.438 316 I CB -1.662 36.424 38.000 0.143 0.000 1.111 316 I HN 0.074 nan 8.210 nan 0.000 0.431 317 S N 0.937 116.636 115.700 -0.001 0.000 2.548 317 S HA -0.075 4.399 4.470 0.006 0.000 0.215 317 S C 1.687 176.226 174.600 -0.102 0.000 0.976 317 S CA -0.073 58.107 58.200 -0.034 0.000 0.908 317 S CB -0.334 62.847 63.200 -0.032 0.000 0.781 317 S HN 0.592 nan 8.310 nan 0.000 0.519 318 Q N 0.167 119.830 119.800 -0.228 0.000 2.291 318 Q HA -0.021 4.322 4.340 0.006 0.000 0.206 318 Q C 0.625 176.311 176.000 -0.523 0.000 0.976 318 Q CA 1.083 56.634 55.803 -0.421 0.000 0.875 318 Q CB -0.738 27.639 28.738 -0.602 0.000 0.927 318 Q HN 0.634 nan 8.270 nan 0.000 0.450 319 F N 1.498 121.426 119.950 -0.036 0.000 2.693 319 F HA 0.244 4.774 4.527 0.005 0.000 0.303 319 F C 0.895 176.682 175.800 -0.021 0.000 1.097 319 F CA -0.328 57.654 58.000 -0.029 0.000 1.330 319 F CB 0.402 39.377 39.000 -0.042 0.000 1.067 319 F HN 0.097 nan 8.300 nan 0.000 0.565 320 S N -1.563 114.179 115.700 0.070 0.000 2.747 320 S HA 0.397 4.870 4.470 0.006 0.000 0.300 320 S C 0.022 174.630 174.600 0.013 0.000 1.121 320 S CA -0.601 57.626 58.200 0.045 0.000 0.995 320 S CB 1.465 64.683 63.200 0.029 0.000 1.113 320 S HN 0.224 nan 8.310 nan 0.000 0.547 321 D N 0.054 120.459 120.400 0.008 0.000 2.800 321 D HA -0.083 4.560 4.640 0.006 0.000 0.232 321 D C -0.678 175.617 176.300 -0.008 0.000 1.137 321 D CA 0.855 54.850 54.000 -0.008 0.000 0.718 321 D CB -0.845 39.943 40.800 -0.019 0.000 1.084 321 D HN 0.439 nan 8.370 nan 0.000 0.432 322 K N -0.193 120.210 120.400 0.005 0.000 2.087 322 K HA 0.506 4.830 4.320 0.006 0.000 0.255 322 K C 1.762 178.344 176.600 -0.030 0.000 0.988 322 K CA -0.635 55.657 56.287 0.008 0.000 0.915 322 K CB 1.360 33.886 32.500 0.045 0.000 1.043 322 K HN 0.035 nan 8.250 nan 0.000 0.457 323 I N 0.148 120.685 120.570 -0.055 0.000 2.834 323 I HA 0.006 4.179 4.170 0.006 0.000 0.239 323 I C 0.288 176.256 176.117 -0.249 0.000 1.073 323 I CA 0.251 61.431 61.300 -0.201 0.000 1.459 323 I CB -0.050 37.763 38.000 -0.312 0.000 1.288 323 I HN 0.355 nan 8.210 nan 0.000 0.455 324 Y N 1.700 122.007 120.300 0.013 0.000 2.309 324 Y HA 0.190 4.744 4.550 0.007 0.000 0.327 324 Y C 0.550 176.459 175.900 0.015 0.000 1.172 324 Y CA -0.282 57.825 58.100 0.012 0.000 1.280 324 Y CB 0.451 38.918 38.460 0.011 0.000 1.234 324 Y HN -0.034 nan 8.280 nan 0.000 0.512 325 K N 3.725 124.227 120.400 0.169 0.000 2.315 325 K HA 0.129 4.452 4.320 0.006 0.000 0.291 325 K C -0.383 176.274 176.600 0.095 0.000 1.074 325 K CA -0.138 56.209 56.287 0.100 0.000 0.936 325 K CB 0.201 32.743 32.500 0.069 0.000 1.049 325 K HN 0.666 nan 8.250 nan 0.000 0.471 326 M N 2.949 122.599 119.600 0.082 0.000 2.989 326 M HA 0.161 4.644 4.480 0.006 0.000 0.307 326 M C 0.041 176.365 176.300 0.038 0.000 1.224 326 M CA 0.128 55.465 55.300 0.062 0.000 0.984 326 M CB -0.227 32.417 32.600 0.072 0.000 1.264 326 M HN 0.610 nan 8.290 nan 0.000 0.525 327 S N 0.000 115.718 115.700 0.031 0.000 2.498 327 S HA 0.000 4.473 4.470 0.006 0.000 0.327 327 S CA 0.000 58.209 58.200 0.015 0.000 1.107 327 S CB 0.000 63.204 63.200 0.007 0.000 0.593 327 S HN 0.000 nan 8.310 nan 0.000 0.517