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 3lcm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKILIVYTHP NPTSFNAEIL KQVQTNLSKE HTVSTLDLYA EHFDPVLQFN DATA SEQUENCE ETHKRRDLAK VAEMEKYRDL VTWADHLIFI FPIWWSGMPA ILKGFIDRVF DATA SEQUENCE VADFAYSYKK VGLEGHLQGK SAWIITTHNT PSFAMPFVQD YGKVLKKQIL DATA SEQUENCE KPCAISPVKL TELTSIEKIS DDERQKLLHK VAQITRNI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.355 55.300 0.091 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 K N 1.505 121.765 120.400 -0.233 0.000 2.262 2 K HA 0.705 5.047 4.320 0.037 0.000 0.282 2 K C -1.305 175.056 176.600 -0.398 0.000 1.066 2 K CA -0.202 55.755 56.287 -0.549 0.000 0.901 2 K CB 1.079 32.802 32.500 -1.294 0.000 1.089 2 K HN 0.449 nan 8.250 nan 0.000 0.476 3 I N 4.548 125.040 120.570 -0.130 0.000 2.406 3 I HA 0.233 4.425 4.170 0.037 0.000 0.290 3 I C -0.903 175.344 176.117 0.217 0.000 0.999 3 I CA -1.175 60.147 61.300 0.037 0.000 1.124 3 I CB 1.424 39.436 38.000 0.020 0.000 1.289 3 I HN 0.340 nan 8.210 nan 0.000 0.441 4 L N 8.484 129.807 121.223 0.167 0.000 2.298 4 L HA 0.560 4.922 4.340 0.037 0.000 0.284 4 L C -0.711 176.147 176.870 -0.020 0.000 1.013 4 L CA -0.063 54.879 54.840 0.170 0.000 0.824 4 L CB 1.029 43.219 42.059 0.219 0.000 1.221 4 L HN 0.392 nan 8.230 nan 0.000 0.418 5 I N 6.147 126.699 120.570 -0.029 0.000 2.304 5 I HA 0.273 4.465 4.170 0.037 0.000 0.291 5 I C -0.487 175.533 176.117 -0.161 0.000 1.018 5 I CA -0.718 60.515 61.300 -0.111 0.000 1.260 5 I CB 1.324 39.287 38.000 -0.062 0.000 1.390 5 I HN 0.274 nan 8.210 nan 0.000 0.475 6 V N 7.501 127.221 119.914 -0.324 0.000 2.334 6 V HA 0.149 4.292 4.120 0.037 0.000 0.267 6 V C -0.492 175.518 176.094 -0.141 0.000 1.040 6 V CA -0.631 61.454 62.300 -0.358 0.000 0.866 6 V CB 0.377 31.791 31.823 -0.682 0.000 1.019 6 V HN 0.483 nan 8.190 nan 0.000 0.468 7 Y N 3.945 124.133 120.300 -0.186 0.000 2.330 7 Y HA 0.627 5.195 4.550 0.029 0.000 0.336 7 Y C 0.214 176.089 175.900 -0.043 0.000 1.036 7 Y CA -0.397 57.648 58.100 -0.092 0.000 1.125 7 Y CB 1.789 40.199 38.460 -0.084 0.000 1.194 7 Y HN 0.563 nan 8.280 nan 0.000 0.469 8 T N 7.125 121.324 114.554 -0.591 0.000 2.934 8 T HA 0.300 4.672 4.350 0.037 0.000 0.328 8 T C -1.672 172.700 174.700 -0.547 0.000 1.068 8 T CA -0.471 61.355 62.100 -0.457 0.000 1.018 8 T CB -0.112 68.612 68.868 -0.240 0.000 1.009 8 T HN 0.693 nan 8.240 nan 0.000 0.471 9 H N 3.195 121.823 119.070 -0.737 0.000 3.121 9 H HA 0.224 4.787 4.556 0.012 0.000 0.337 9 H C -2.745 172.053 175.328 -0.884 0.000 1.198 9 H CA -1.290 54.372 56.048 -0.644 0.000 1.274 9 H CB 2.743 32.258 29.762 -0.412 0.000 1.954 9 H HN 0.177 nan 8.280 nan 0.000 0.531 10 P HA -0.036 nan 4.420 nan 0.000 0.225 10 P C 0.167 177.368 177.300 -0.164 0.000 1.156 10 P CA 0.705 63.206 63.100 -0.998 0.000 0.787 10 P CB 0.443 31.762 31.700 -0.636 0.000 0.802 11 N N -0.090 118.752 118.700 0.238 0.000 2.469 11 N HA 0.193 4.955 4.740 0.037 0.000 0.253 11 N C -2.030 173.555 175.510 0.124 0.000 0.970 11 N CA -2.653 50.512 53.050 0.191 0.000 0.940 11 N CB 0.928 39.556 38.487 0.235 0.000 1.128 11 N HN -0.227 nan 8.380 nan 0.000 0.503 12 P HA -0.065 nan 4.420 nan 0.000 0.223 12 P C 0.247 177.551 177.300 0.005 0.000 1.144 12 P CA 1.312 64.447 63.100 0.057 0.000 0.783 12 P CB 0.152 31.878 31.700 0.043 0.000 0.771 13 T N -4.852 109.705 114.554 0.005 0.000 3.248 13 T HA 0.270 4.642 4.350 0.037 0.000 0.271 13 T C 0.585 175.270 174.700 -0.026 0.000 1.005 13 T CA -0.493 61.600 62.100 -0.012 0.000 0.902 13 T CB -0.681 68.191 68.868 0.006 0.000 1.102 13 T HN 0.055 nan 8.240 nan 0.000 0.548 14 S N 0.295 115.941 115.700 -0.091 0.000 2.634 14 S HA 0.433 4.925 4.470 0.037 0.000 0.261 14 S C 0.766 175.317 174.600 -0.082 0.000 1.271 14 S CA -0.782 57.312 58.200 -0.177 0.000 0.985 14 S CB 0.303 63.056 63.200 -0.746 0.000 0.968 14 S HN 0.159 nan 8.310 nan 0.000 0.568 15 F N 1.361 121.206 119.950 -0.175 0.000 2.206 15 F HA 0.005 4.549 4.527 0.028 0.000 0.298 15 F C 2.184 177.917 175.800 -0.112 0.000 1.090 15 F CA 1.458 59.392 58.000 -0.109 0.000 1.323 15 F CB -0.694 38.263 39.000 -0.072 0.000 1.028 15 F HN 0.643 nan 8.300 nan 0.000 0.492 16 N N 0.473 119.087 118.700 -0.144 0.000 2.104 16 N HA -0.218 4.545 4.740 0.037 0.000 0.190 16 N C 2.038 177.510 175.510 -0.063 0.000 1.024 16 N CA 1.318 54.298 53.050 -0.116 0.000 0.853 16 N CB -0.382 38.100 38.487 -0.009 0.000 1.008 16 N HN 0.386 nan 8.380 nan 0.000 0.424 17 A N 1.294 124.070 122.820 -0.072 0.000 1.908 17 A HA -0.212 4.131 4.320 0.037 0.000 0.218 17 A C 2.127 179.556 177.584 -0.258 0.000 1.181 17 A CA 1.658 53.591 52.037 -0.172 0.000 0.627 17 A CB -0.520 18.412 19.000 -0.114 0.000 0.818 17 A HN 0.256 nan 8.150 nan 0.000 0.445 18 E N 0.331 120.365 120.200 -0.276 0.000 2.077 18 E HA -0.129 4.243 4.350 0.037 0.000 0.193 18 E C 1.721 178.101 176.600 -0.367 0.000 0.989 18 E CA 1.361 57.574 56.400 -0.312 0.000 0.800 18 E CB -0.422 29.066 29.700 -0.354 0.000 0.746 18 E HN 0.647 nan 8.360 nan 0.000 0.452 19 I N 0.157 120.440 120.570 -0.478 0.000 2.208 19 I HA -0.261 3.931 4.170 0.037 0.000 0.245 19 I C 2.303 178.261 176.117 -0.265 0.000 1.097 19 I CA 0.761 61.832 61.300 -0.382 0.000 1.363 19 I CB -0.344 37.433 38.000 -0.372 0.000 1.051 19 I HN 0.220 nan 8.210 nan 0.000 0.413 20 L N 1.761 122.823 121.223 -0.267 0.000 2.012 20 L HA -0.247 4.115 4.340 0.037 0.000 0.210 20 L C 2.807 179.538 176.870 -0.231 0.000 1.073 20 L CA 2.788 57.456 54.840 -0.288 0.000 0.748 20 L CB -1.075 40.652 42.059 -0.553 0.000 0.891 20 L HN 0.175 nan 8.230 nan 0.000 0.431 21 K N -1.177 119.088 120.400 -0.225 0.000 2.032 21 K HA -0.203 4.139 4.320 0.037 0.000 0.209 21 K C 1.961 178.494 176.600 -0.112 0.000 1.048 21 K CA 1.806 57.999 56.287 -0.157 0.000 0.927 21 K CB -1.115 31.300 32.500 -0.143 0.000 0.712 21 K HN 0.601 nan 8.250 nan 0.000 0.441 22 Q N 0.214 119.942 119.800 -0.120 0.000 2.077 22 Q HA -0.111 4.251 4.340 0.037 0.000 0.206 22 Q C 2.335 178.312 176.000 -0.038 0.000 0.989 22 Q CA 1.735 57.493 55.803 -0.075 0.000 0.853 22 Q CB -0.817 27.870 28.738 -0.084 0.000 0.907 22 Q HN 0.435 nan 8.270 nan 0.000 0.418 23 V N 1.364 121.247 119.914 -0.052 0.000 2.261 23 V HA -0.282 3.861 4.120 0.037 0.000 0.246 23 V C 2.448 178.549 176.094 0.012 0.000 1.047 23 V CA 1.946 64.249 62.300 0.006 0.000 1.015 23 V CB -0.641 31.158 31.823 -0.039 0.000 0.642 23 V HN 0.400 nan 8.190 nan 0.000 0.446 24 Q N 0.130 119.910 119.800 -0.033 0.000 2.096 24 Q HA -0.216 4.146 4.340 0.037 0.000 0.204 24 Q C 2.334 178.333 176.000 -0.001 0.000 0.982 24 Q CA 2.280 58.071 55.803 -0.020 0.000 0.850 24 Q CB -0.418 28.285 28.738 -0.058 0.000 0.901 24 Q HN 0.863 nan 8.270 nan 0.000 0.422 25 T N -2.122 112.424 114.554 -0.013 0.000 3.023 25 T HA 0.019 4.391 4.350 0.037 0.000 0.266 25 T C 1.344 176.051 174.700 0.011 0.000 1.093 25 T CA 0.754 62.851 62.100 -0.005 0.000 1.129 25 T CB 0.010 68.868 68.868 -0.017 0.000 0.899 25 T HN 0.173 nan 8.240 nan 0.000 0.491 26 N N 0.495 119.208 118.700 0.021 0.000 2.325 26 N HA 0.241 5.003 4.740 0.037 0.000 0.182 26 N C -0.032 175.515 175.510 0.061 0.000 1.088 26 N CA -0.072 52.996 53.050 0.031 0.000 0.879 26 N CB 0.377 38.879 38.487 0.024 0.000 0.983 26 N HN 0.398 nan 8.380 nan 0.000 0.471 27 L N 1.741 123.016 121.223 0.086 0.000 2.462 27 L HA 0.035 4.397 4.340 0.037 0.000 0.272 27 L C 1.060 178.021 176.870 0.151 0.000 1.166 27 L CA 0.037 54.964 54.840 0.146 0.000 0.880 27 L CB 0.732 42.879 42.059 0.147 0.000 1.142 27 L HN -0.011 nan 8.230 nan 0.000 0.473 28 S N 2.344 118.152 115.700 0.179 0.000 2.559 28 S HA 0.005 4.497 4.470 0.037 0.000 0.282 28 S C 1.236 175.848 174.600 0.019 0.000 1.336 28 S CA 0.412 58.635 58.200 0.038 0.000 1.037 28 S CB 0.890 64.032 63.200 -0.096 0.000 0.853 28 S HN 0.684 nan 8.310 nan 0.000 0.523 29 K N 1.892 122.281 120.400 -0.018 0.000 2.525 29 K HA 0.172 4.514 4.320 0.037 0.000 0.192 29 K C 1.861 178.440 176.600 -0.035 0.000 1.029 29 K CA 1.368 57.653 56.287 -0.004 0.000 1.029 29 K CB -1.535 30.962 32.500 -0.004 0.000 0.814 29 K HN 0.894 nan 8.250 nan 0.000 0.503 30 E N 0.584 120.709 120.200 -0.125 0.000 2.358 30 E HA -0.004 4.368 4.350 0.037 0.000 0.195 30 E C 0.733 177.233 176.600 -0.167 0.000 1.010 30 E CA 0.084 56.382 56.400 -0.170 0.000 0.856 30 E CB -0.450 29.101 29.700 -0.249 0.000 0.795 30 E HN 0.796 nan 8.360 nan 0.000 0.504 31 H N -0.117 118.960 119.070 0.012 0.000 2.551 31 H HA 0.420 4.998 4.556 0.037 0.000 0.358 31 H C -0.421 174.941 175.328 0.057 0.000 1.151 31 H CA 0.033 56.093 56.048 0.021 0.000 1.374 31 H CB 1.310 31.088 29.762 0.026 0.000 1.473 31 H HN 0.137 nan 8.280 nan 0.000 0.574 32 T N 2.655 117.343 114.554 0.224 0.000 2.771 32 T HA 0.392 4.764 4.350 0.037 0.000 0.281 32 T C -0.014 174.888 174.700 0.337 0.000 0.982 32 T CA -0.663 61.590 62.100 0.255 0.000 0.978 32 T CB 0.808 69.858 68.868 0.304 0.000 0.930 32 T HN 0.200 nan 8.240 nan 0.000 0.447 33 V N 2.769 122.858 119.914 0.292 0.000 2.540 33 V HA 0.616 4.759 4.120 0.037 0.000 0.302 33 V C -0.145 176.073 176.094 0.208 0.000 1.035 33 V CA -0.752 61.705 62.300 0.262 0.000 0.873 33 V CB 2.139 34.053 31.823 0.153 0.000 0.992 33 V HN 0.905 nan 8.190 nan 0.000 0.428 34 S N 2.102 117.931 115.700 0.216 0.000 2.500 34 S HA 0.644 5.136 4.470 0.037 0.000 0.301 34 S C -0.208 174.420 174.600 0.046 0.000 1.092 34 S CA -0.492 57.740 58.200 0.054 0.000 1.030 34 S CB 1.873 65.016 63.200 -0.096 0.000 1.031 34 S HN 0.793 nan 8.310 nan 0.000 0.483 35 T N 3.372 117.927 114.554 0.002 0.000 2.771 35 T HA 0.445 4.817 4.350 0.037 0.000 0.281 35 T C -0.904 173.790 174.700 -0.009 0.000 0.982 35 T CA -0.419 61.672 62.100 -0.013 0.000 0.978 35 T CB 0.836 69.680 68.868 -0.040 0.000 0.930 35 T HN 0.313 nan 8.240 nan 0.000 0.447 36 L N 4.021 125.233 121.223 -0.020 0.000 2.277 36 L HA 0.468 4.830 4.340 0.037 0.000 0.284 36 L C -0.601 176.260 176.870 -0.015 0.000 1.028 36 L CA -0.630 54.196 54.840 -0.023 0.000 0.835 36 L CB 0.805 42.816 42.059 -0.080 0.000 1.215 36 L HN 0.498 nan 8.230 nan 0.000 0.425 37 D N 4.767 125.199 120.400 0.053 0.000 2.467 37 D HA 0.161 4.824 4.640 0.037 0.000 0.220 37 D C 1.145 177.477 176.300 0.054 0.000 1.103 37 D CA -0.149 53.944 54.000 0.154 0.000 0.886 37 D CB 0.741 41.660 40.800 0.198 0.000 1.025 37 D HN 0.624 nan 8.370 nan 0.000 0.514 38 L N 3.075 124.261 121.223 -0.061 0.000 2.042 38 L HA -0.218 4.144 4.340 0.037 0.000 0.210 38 L C 1.684 178.507 176.870 -0.079 0.000 1.076 38 L CA 1.052 55.798 54.840 -0.158 0.000 0.749 38 L CB -0.386 41.461 42.059 -0.353 0.000 0.893 38 L HN 0.478 nan 8.230 nan 0.000 0.432 39 Y N -0.283 119.968 120.300 -0.082 0.000 2.200 39 Y HA -0.225 4.361 4.550 0.060 0.000 0.290 39 Y C 2.639 178.434 175.900 -0.174 0.000 1.137 39 Y CA 1.291 59.346 58.100 -0.074 0.000 1.163 39 Y CB -0.427 38.005 38.460 -0.047 0.000 0.988 39 Y HN 0.126 nan 8.280 nan 0.000 0.518 40 A N -0.089 122.751 122.820 0.034 0.000 2.015 40 A HA -0.140 4.202 4.320 0.037 0.000 0.219 40 A C 1.929 179.395 177.584 -0.197 0.000 1.163 40 A CA 1.464 53.443 52.037 -0.096 0.000 0.646 40 A CB -0.358 18.662 19.000 0.032 0.000 0.806 40 A HN 0.382 nan 8.150 nan 0.000 0.448 41 E N -0.564 119.607 120.200 -0.049 0.000 2.482 41 E HA -0.079 4.293 4.350 0.037 0.000 0.196 41 E C -0.472 176.220 176.600 0.153 0.000 1.047 41 E CA 0.349 56.809 56.400 0.100 0.000 0.869 41 E CB -0.296 29.536 29.700 0.220 0.000 0.836 41 E HN 0.715 nan 8.360 nan 0.000 0.520 42 H N -0.718 118.427 119.070 0.124 0.000 2.713 42 H HA -0.212 4.365 4.556 0.035 0.000 0.311 42 H C -0.128 175.240 175.328 0.068 0.000 1.175 42 H CA 0.636 56.730 56.048 0.077 0.000 1.143 42 H CB -2.637 27.163 29.762 0.064 0.000 1.434 42 H HN 0.154 nan 8.280 nan 0.000 0.418 43 F N 2.272 122.206 119.950 -0.027 0.000 2.578 43 F HA 0.117 4.664 4.527 0.034 0.000 0.376 43 F C 0.788 176.548 175.800 -0.067 0.000 1.085 43 F CA -0.208 57.750 58.000 -0.070 0.000 1.260 43 F CB 0.563 39.452 39.000 -0.186 0.000 1.095 43 F HN 0.132 nan 8.300 nan 0.000 0.573 44 D N 8.277 128.236 120.400 -0.736 0.000 2.412 44 D HA 0.276 4.938 4.640 0.037 0.000 0.224 44 D C -2.061 173.830 176.300 -0.681 0.000 1.093 44 D CA -2.460 51.236 54.000 -0.506 0.000 0.850 44 D CB 1.280 41.875 40.800 -0.342 0.000 1.046 44 D HN 0.266 nan 8.370 nan 0.000 0.507 45 P HA 0.053 nan 4.420 nan 0.000 0.261 45 P C -0.144 177.154 177.300 -0.003 0.000 1.268 45 P CA -0.140 62.970 63.100 0.015 0.000 0.833 45 P CB 0.420 32.207 31.700 0.145 0.000 1.231 46 V N 2.578 122.452 119.914 -0.067 0.000 2.372 46 V HA 0.080 4.222 4.120 0.037 0.000 0.261 46 V C 0.685 176.767 176.094 -0.019 0.000 1.055 46 V CA -0.735 61.546 62.300 -0.032 0.000 0.930 46 V CB 0.556 32.353 31.823 -0.043 0.000 1.031 46 V HN -0.009 nan 8.190 nan 0.000 0.479 47 L N 6.414 127.655 121.223 0.030 0.000 2.410 47 L HA 0.299 4.661 4.340 0.037 0.000 0.273 47 L C 0.098 177.002 176.870 0.058 0.000 1.144 47 L CA 0.804 55.695 54.840 0.085 0.000 0.863 47 L CB 0.508 42.669 42.059 0.170 0.000 1.140 47 L HN 0.590 nan 8.230 nan 0.000 0.463 48 Q N 6.442 126.291 119.800 0.081 0.000 2.331 48 Q HA 0.556 4.918 4.340 0.037 0.000 0.267 48 Q C -1.213 174.892 176.000 0.174 0.000 1.006 48 Q CA -0.276 55.544 55.803 0.028 0.000 0.818 48 Q CB 2.287 31.034 28.738 0.015 0.000 1.276 48 Q HN 0.633 nan 8.270 nan 0.000 0.450 49 F N 0.275 120.254 119.950 0.049 0.000 2.693 49 F HA 0.745 5.294 4.527 0.037 0.000 0.309 49 F C -0.922 174.909 175.800 0.051 0.000 1.129 49 F CA -0.980 57.059 58.000 0.065 0.000 0.948 49 F CB 1.235 40.271 39.000 0.060 0.000 1.315 49 F HN 0.579 nan 8.300 nan 0.000 0.447 50 N N -1.188 117.675 118.700 0.272 0.000 3.352 50 N HA 0.144 4.906 4.740 0.037 0.000 0.325 50 N C -0.238 175.344 175.510 0.119 0.000 1.375 50 N CA -0.450 52.680 53.050 0.133 0.000 0.842 50 N CB 0.118 38.613 38.487 0.013 0.000 1.810 50 N HN 0.469 nan 8.380 nan 0.000 0.418 51 E N -0.132 120.095 120.200 0.045 0.000 2.150 51 E HA -0.013 4.359 4.350 0.037 0.000 0.193 51 E C 1.070 177.652 176.600 -0.031 0.000 0.985 51 E CA 1.922 58.332 56.400 0.017 0.000 0.814 51 E CB -0.582 29.117 29.700 -0.001 0.000 0.752 51 E HN 0.705 nan 8.360 nan 0.000 0.466 52 T N -0.062 114.437 114.554 -0.092 0.000 2.668 52 T HA -0.097 4.275 4.350 0.037 0.000 0.262 52 T C 0.463 174.963 174.700 -0.333 0.000 1.045 52 T CA 1.161 63.108 62.100 -0.255 0.000 1.152 52 T CB -0.301 68.340 68.868 -0.379 0.000 0.864 52 T HN 0.256 nan 8.240 nan 0.000 0.419 53 H N 1.440 120.543 119.070 0.055 0.000 2.690 53 H HA 0.569 5.148 4.556 0.038 0.000 0.280 53 H C 0.273 175.664 175.328 0.104 0.000 1.138 53 H CA -0.649 55.438 56.048 0.065 0.000 1.241 53 H CB 0.188 29.985 29.762 0.059 0.000 1.394 53 H HN 0.251 nan 8.280 nan 0.000 0.489 54 K N 1.846 122.341 120.400 0.158 0.000 2.295 54 K HA 0.092 4.435 4.320 0.037 0.000 0.270 54 K C 1.288 177.931 176.600 0.072 0.000 1.011 54 K CA -0.350 56.008 56.287 0.117 0.000 0.953 54 K CB 0.396 32.932 32.500 0.060 0.000 0.956 54 K HN 0.838 nan 8.250 nan 0.000 0.477 55 R N 0.409 120.889 120.500 -0.033 0.000 2.159 55 R HA -0.185 4.178 4.340 0.037 0.000 0.237 55 R C 2.504 178.726 176.300 -0.130 0.000 1.131 55 R CA 2.444 58.378 56.100 -0.275 0.000 0.982 55 R CB -0.345 29.538 30.300 -0.695 0.000 0.868 55 R HN 0.756 nan 8.270 nan 0.000 0.453 56 R N 0.831 121.299 120.500 -0.054 0.000 2.152 56 R HA -0.083 4.279 4.340 0.037 0.000 0.232 56 R C 1.129 177.427 176.300 -0.003 0.000 1.117 56 R CA 1.841 57.932 56.100 -0.014 0.000 0.981 56 R CB -0.939 29.363 30.300 0.003 0.000 0.870 56 R HN 0.420 nan 8.270 nan 0.000 0.451 57 D N -0.197 120.208 120.400 0.008 0.000 2.358 57 D HA 0.174 4.837 4.640 0.037 0.000 0.224 57 D C 1.401 177.706 176.300 0.008 0.000 1.123 57 D CA -0.163 53.846 54.000 0.016 0.000 0.833 57 D CB 0.295 41.118 40.800 0.039 0.000 0.946 57 D HN 0.361 nan 8.370 nan 0.000 0.505 58 L N 0.535 121.755 121.223 -0.004 0.000 2.191 58 L HA -0.117 4.245 4.340 0.037 0.000 0.212 58 L C 2.174 179.030 176.870 -0.023 0.000 1.103 58 L CA 0.925 55.764 54.840 -0.002 0.000 0.769 58 L CB -0.222 41.833 42.059 -0.006 0.000 0.908 58 L HN 0.042 nan 8.230 nan 0.000 0.438 59 A N -0.072 122.728 122.820 -0.034 0.000 2.209 59 A HA -0.048 4.295 4.320 0.037 0.000 0.212 59 A C 2.187 179.721 177.584 -0.082 0.000 1.158 59 A CA 1.574 53.574 52.037 -0.062 0.000 0.742 59 A CB -0.497 18.491 19.000 -0.020 0.000 0.790 59 A HN 0.369 nan 8.150 nan 0.000 0.472 60 K N -0.728 119.642 120.400 -0.050 0.000 2.402 60 K HA 0.546 4.888 4.320 0.037 0.000 0.204 60 K C 0.207 176.780 176.600 -0.044 0.000 1.056 60 K CA 0.340 56.600 56.287 -0.046 0.000 1.069 60 K CB -0.468 32.019 32.500 -0.022 0.000 0.888 60 K HN 0.205 nan 8.250 nan 0.000 0.546 61 V N 2.200 122.088 119.914 -0.043 0.000 2.458 61 V HA 0.190 4.332 4.120 0.037 0.000 0.287 61 V C 1.984 178.051 176.094 -0.044 0.000 1.009 61 V CA 0.359 62.632 62.300 -0.045 0.000 1.091 61 V CB 0.105 31.909 31.823 -0.032 0.000 0.960 61 V HN 0.571 nan 8.190 nan 0.000 0.476 62 A N 4.440 127.231 122.820 -0.048 0.000 1.865 62 A HA -0.206 4.137 4.320 0.037 0.000 0.217 62 A C 2.180 179.749 177.584 -0.026 0.000 1.191 62 A CA 1.859 53.871 52.037 -0.042 0.000 0.623 62 A CB -0.490 18.485 19.000 -0.043 0.000 0.826 62 A HN 0.926 nan 8.150 nan 0.000 0.444 63 E N -1.097 119.095 120.200 -0.013 0.000 2.187 63 E HA -0.220 4.152 4.350 0.037 0.000 0.199 63 E C 1.407 178.075 176.600 0.113 0.000 1.004 63 E CA 1.460 57.876 56.400 0.027 0.000 0.813 63 E CB -0.125 29.579 29.700 0.006 0.000 0.736 63 E HN 0.487 nan 8.360 nan 0.000 0.468 64 M N -0.226 119.437 119.600 0.106 0.000 2.495 64 M HA 0.018 4.521 4.480 0.037 0.000 0.237 64 M C 2.105 178.460 176.300 0.092 0.000 1.131 64 M CA 1.014 56.449 55.300 0.226 0.000 1.032 64 M CB -0.256 32.428 32.600 0.140 0.000 1.513 64 M HN 0.211 nan 8.290 nan 0.000 0.488 65 E N 1.759 121.941 120.200 -0.030 0.000 2.051 65 E HA -0.242 4.130 4.350 0.037 0.000 0.192 65 E C 1.981 178.496 176.600 -0.142 0.000 0.991 65 E CA 1.964 58.301 56.400 -0.104 0.000 0.799 65 E CB -0.689 28.954 29.700 -0.094 0.000 0.748 65 E HN 0.643 nan 8.360 nan 0.000 0.449 66 K N -1.022 119.238 120.400 -0.233 0.000 2.089 66 K HA -0.233 4.110 4.320 0.037 0.000 0.210 66 K C 2.087 178.498 176.600 -0.315 0.000 1.048 66 K CA 2.203 58.267 56.287 -0.372 0.000 0.926 66 K CB -0.476 31.632 32.500 -0.654 0.000 0.714 66 K HN 0.528 nan 8.250 nan 0.000 0.448 67 Y N 0.374 120.722 120.300 0.080 0.000 2.243 67 Y HA 0.042 4.614 4.550 0.038 0.000 0.293 67 Y C 2.452 178.403 175.900 0.085 0.000 1.124 67 Y CA 0.854 59.050 58.100 0.160 0.000 1.159 67 Y CB -0.303 38.334 38.460 0.296 0.000 1.008 67 Y HN -0.011 nan 8.280 nan 0.000 0.527 68 R N 0.352 120.860 120.500 0.012 0.000 2.103 68 R HA -0.194 4.169 4.340 0.037 0.000 0.242 68 R C 1.510 177.811 176.300 0.002 0.000 1.142 68 R CA 1.855 57.768 56.100 -0.311 0.000 0.960 68 R CB -0.441 29.400 30.300 -0.765 0.000 0.858 68 R HN 0.376 nan 8.270 nan 0.000 0.439 69 D N 0.599 121.000 120.400 0.002 0.000 2.117 69 D HA -0.113 4.549 4.640 0.037 0.000 0.198 69 D C 2.012 178.416 176.300 0.172 0.000 0.982 69 D CA 0.902 54.945 54.000 0.071 0.000 0.828 69 D CB -0.187 40.605 40.800 -0.015 0.000 0.967 69 D HN 0.171 nan 8.370 nan 0.000 0.464 70 L N 0.338 121.652 121.223 0.153 0.000 2.083 70 L HA -0.148 4.215 4.340 0.037 0.000 0.209 70 L C 2.459 179.567 176.870 0.397 0.000 1.083 70 L CA 0.598 55.578 54.840 0.233 0.000 0.752 70 L CB -0.163 42.008 42.059 0.187 0.000 0.899 70 L HN -0.047 nan 8.230 nan 0.000 0.433 71 V N -0.943 119.195 119.914 0.373 0.000 2.307 71 V HA -0.255 3.887 4.120 0.037 0.000 0.245 71 V C 2.506 178.775 176.094 0.292 0.000 1.045 71 V CA 2.260 64.772 62.300 0.354 0.000 1.024 71 V CB -0.723 31.312 31.823 0.354 0.000 0.651 71 V HN 0.457 nan 8.190 nan 0.000 0.449 72 T N -0.980 113.783 114.554 0.349 0.000 2.720 72 T HA -0.285 4.088 4.350 0.037 0.000 0.268 72 T C 1.446 176.284 174.700 0.229 0.000 1.037 72 T CA 2.107 64.358 62.100 0.252 0.000 1.144 72 T CB -0.435 68.613 68.868 0.300 0.000 0.864 72 T HN 0.743 nan 8.240 nan 0.000 0.444 73 W N 2.694 124.047 121.300 0.089 0.000 2.358 73 W HA 0.189 4.871 4.660 0.037 0.000 0.303 73 W C 1.090 177.648 176.519 0.064 0.000 1.208 73 W CA 0.488 57.872 57.345 0.065 0.000 1.274 73 W CB -0.390 29.105 29.460 0.058 0.000 1.138 73 W HN 0.184 nan 8.180 nan 0.000 0.515 74 A N 1.237 124.113 122.820 0.093 0.000 2.425 74 A HA 0.066 4.408 4.320 0.037 0.000 0.242 74 A C 0.799 178.282 177.584 -0.169 0.000 1.077 74 A CA 0.647 52.577 52.037 -0.179 0.000 0.781 74 A CB 0.178 19.249 19.000 0.119 0.000 1.020 74 A HN 0.390 nan 8.150 nan 0.000 0.494 75 D N -1.242 119.043 120.400 -0.192 0.000 2.422 75 D HA 0.113 4.775 4.640 0.037 0.000 0.218 75 D C -0.317 176.020 176.300 0.062 0.000 1.047 75 D CA 1.097 55.052 54.000 -0.075 0.000 0.885 75 D CB 0.261 40.997 40.800 -0.107 0.000 1.035 75 D HN 0.669 nan 8.370 nan 0.000 0.502 76 H N -0.209 118.821 119.070 -0.067 0.000 2.934 76 H HA 0.415 4.994 4.556 0.038 0.000 0.340 76 H C -1.631 173.709 175.328 0.019 0.000 1.008 76 H CA -0.585 55.456 56.048 -0.011 0.000 1.317 76 H CB 0.720 30.449 29.762 -0.055 0.000 1.670 76 H HN -0.271 nan 8.280 nan 0.000 0.516 77 L N 6.099 127.157 121.223 -0.275 0.000 2.307 77 L HA 0.444 4.806 4.340 0.037 0.000 0.284 77 L C -0.329 176.318 176.870 -0.372 0.000 1.023 77 L CA -0.190 54.493 54.840 -0.261 0.000 0.810 77 L CB 1.311 43.295 42.059 -0.124 0.000 1.231 77 L HN 0.606 nan 8.230 nan 0.000 0.423 78 I N 3.381 123.759 120.570 -0.321 0.000 2.355 78 I HA 0.334 4.526 4.170 0.037 0.000 0.288 78 I C -0.849 175.096 176.117 -0.286 0.000 0.999 78 I CA -0.286 60.898 61.300 -0.194 0.000 1.163 78 I CB 0.866 38.823 38.000 -0.071 0.000 1.316 78 I HN 0.331 nan 8.210 nan 0.000 0.454 79 F N 6.853 126.757 119.950 -0.077 0.000 2.410 79 F HA 0.533 5.081 4.527 0.035 0.000 0.349 79 F C 0.212 175.971 175.800 -0.069 0.000 1.117 79 F CA -0.418 57.580 58.000 -0.002 0.000 1.104 79 F CB 1.156 40.236 39.000 0.133 0.000 1.122 79 F HN 0.202 nan 8.300 nan 0.000 0.483 80 I N 5.568 126.229 120.570 0.151 0.000 2.418 80 I HA 0.490 4.683 4.170 0.037 0.000 0.287 80 I C -1.086 175.098 176.117 0.112 0.000 1.008 80 I CA -0.721 60.583 61.300 0.006 0.000 1.104 80 I CB 1.230 39.245 38.000 0.024 0.000 1.264 80 I HN 0.480 nan 8.210 nan 0.000 0.438 81 F N 5.948 125.830 119.950 -0.112 0.000 2.703 81 F HA 0.692 5.238 4.527 0.032 0.000 0.308 81 F C -3.240 172.461 175.800 -0.165 0.000 1.126 81 F CA -2.344 55.538 58.000 -0.196 0.000 0.959 81 F CB 1.046 39.894 39.000 -0.253 0.000 1.297 81 F HN 0.053 nan 8.300 nan 0.000 0.441 82 P HA 0.257 nan 4.420 nan 0.000 0.281 82 P C -0.447 176.829 177.300 -0.040 0.000 1.249 82 P CA -0.270 62.790 63.100 -0.067 0.000 0.810 82 P CB 1.362 33.086 31.700 0.041 0.000 1.008 83 I N 2.629 123.222 120.570 0.039 0.000 2.505 83 I HA 0.027 4.219 4.170 0.037 0.000 0.287 83 I C 0.035 176.250 176.117 0.163 0.000 1.104 83 I CA 0.198 61.513 61.300 0.024 0.000 1.387 83 I CB -0.950 36.941 38.000 -0.180 0.000 1.404 83 I HN 0.289 nan 8.210 nan 0.000 0.528 84 W N 6.686 127.946 121.300 -0.067 0.000 2.361 84 W HA 0.273 4.947 4.660 0.024 0.000 0.314 84 W C -0.273 176.228 176.519 -0.030 0.000 1.041 84 W CA -1.565 55.709 57.345 -0.118 0.000 1.241 84 W CB 0.432 29.886 29.460 -0.010 0.000 1.279 84 W HN 0.575 nan 8.180 nan 0.000 0.436 85 W N 2.521 123.879 121.300 0.096 0.000 6.486 85 W HA -0.273 4.408 4.660 0.036 0.000 0.411 85 W C 1.194 177.680 176.519 -0.056 0.000 1.595 85 W CA 1.125 58.478 57.345 0.014 0.000 1.075 85 W CB -1.738 27.743 29.460 0.034 0.000 2.798 85 W HN 0.522 nan 8.180 nan 0.000 1.534 86 S N -2.795 112.840 115.700 -0.108 0.000 2.857 86 S HA -0.115 4.378 4.470 0.037 0.000 0.268 86 S C 0.692 175.156 174.600 -0.226 0.000 1.297 86 S CA 1.528 59.525 58.200 -0.339 0.000 1.280 86 S CB -1.451 61.782 63.200 0.056 0.000 1.562 86 S HN 1.363 nan 8.310 nan 0.000 0.661 87 G N -0.388 108.363 108.800 -0.082 0.000 2.731 87 G HA2 0.661 4.643 3.960 0.037 0.000 0.309 87 G HA3 0.661 4.643 3.960 0.037 0.000 0.309 87 G C -0.958 173.929 174.900 -0.022 0.000 1.273 87 G CA -0.851 44.236 45.100 -0.022 0.000 0.798 87 G HN 0.206 nan 8.290 nan 0.000 0.509 88 M N 1.853 121.335 119.600 -0.196 0.000 2.239 88 M HA 0.210 4.713 4.480 0.037 0.000 0.348 88 M C -2.075 174.075 176.300 -0.250 0.000 1.239 88 M CA -0.908 54.099 55.300 -0.489 0.000 1.114 88 M CB 0.620 32.824 32.600 -0.661 0.000 1.641 88 M HN 0.138 nan 8.290 nan 0.000 0.453 89 P HA -0.059 nan 4.420 nan 0.000 0.267 89 P C -0.036 177.220 177.300 -0.073 0.000 1.195 89 P CA 0.185 63.165 63.100 -0.200 0.000 0.773 89 P CB 0.497 31.778 31.700 -0.698 0.000 0.837 90 A N 3.143 126.023 122.820 0.100 0.000 1.948 90 A HA -0.219 4.124 4.320 0.037 0.000 0.220 90 A C 2.058 179.647 177.584 0.007 0.000 1.177 90 A CA 1.633 53.706 52.037 0.060 0.000 0.636 90 A CB -1.482 17.584 19.000 0.110 0.000 0.815 90 A HN 0.665 nan 8.150 nan 0.000 0.449 91 I N -1.209 119.339 120.570 -0.037 0.000 2.286 91 I HA -0.202 3.990 4.170 0.037 0.000 0.248 91 I C 2.207 178.293 176.117 -0.050 0.000 1.115 91 I CA 1.328 62.591 61.300 -0.061 0.000 1.392 91 I CB 0.029 37.849 38.000 -0.299 0.000 1.065 91 I HN 0.393 nan 8.210 nan 0.000 0.418 92 L N 0.873 122.001 121.223 -0.158 0.000 2.131 92 L HA -0.132 4.231 4.340 0.037 0.000 0.206 92 L C 2.291 179.091 176.870 -0.117 0.000 1.087 92 L CA 1.707 56.429 54.840 -0.196 0.000 0.767 92 L CB -0.774 41.058 42.059 -0.379 0.000 0.917 92 L HN 0.044 nan 8.230 nan 0.000 0.441 93 K N 0.175 120.496 120.400 -0.132 0.000 2.063 93 K HA -0.085 4.257 4.320 0.037 0.000 0.208 93 K C 1.934 178.537 176.600 0.004 0.000 1.048 93 K CA 1.856 58.088 56.287 -0.091 0.000 0.928 93 K CB -1.114 31.346 32.500 -0.065 0.000 0.713 93 K HN 0.386 nan 8.250 nan 0.000 0.442 94 G N -0.819 108.032 108.800 0.084 0.000 2.511 94 G HA2 -0.167 3.815 3.960 0.037 0.000 0.217 94 G HA3 -0.167 3.815 3.960 0.037 0.000 0.217 94 G C 1.415 176.509 174.900 0.325 0.000 1.133 94 G CA 0.396 45.601 45.100 0.176 0.000 0.792 94 G HN 0.376 nan 8.290 nan 0.000 0.539 95 F N 1.685 121.695 119.950 0.100 0.000 2.102 95 F HA -0.077 4.474 4.527 0.040 0.000 0.298 95 F C 2.307 178.137 175.800 0.050 0.000 1.105 95 F CA 0.976 58.909 58.000 -0.111 0.000 1.239 95 F CB -0.018 38.675 39.000 -0.511 0.000 0.991 95 F HN 0.002 nan 8.300 nan 0.000 0.474 96 I N 0.871 121.383 120.570 -0.097 0.000 2.113 96 I HA -0.280 3.912 4.170 0.037 0.000 0.238 96 I C 2.175 178.288 176.117 -0.007 0.000 1.070 96 I CA 1.477 62.648 61.300 -0.215 0.000 1.332 96 I CB -1.714 36.118 38.000 -0.280 0.000 1.044 96 I HN 0.129 nan 8.210 nan 0.000 0.402 97 D N 0.786 121.207 120.400 0.035 0.000 2.133 97 D HA -0.214 4.449 4.640 0.037 0.000 0.192 97 D C 2.409 178.786 176.300 0.127 0.000 1.001 97 D CA 1.472 55.529 54.000 0.094 0.000 0.844 97 D CB -0.215 40.644 40.800 0.098 0.000 0.944 97 D HN 0.394 nan 8.370 nan 0.000 0.447 98 R N -0.363 120.214 120.500 0.128 0.000 2.140 98 R HA 0.104 4.467 4.340 0.037 0.000 0.213 98 R C 2.131 178.491 176.300 0.101 0.000 1.059 98 R CA 0.272 56.450 56.100 0.130 0.000 1.000 98 R CB 0.344 30.743 30.300 0.164 0.000 0.910 98 R HN 0.102 nan 8.270 nan 0.000 0.455 99 V N -0.193 119.755 119.914 0.057 0.000 2.795 99 V HA 0.036 4.178 4.120 0.037 0.000 0.243 99 V C 0.351 176.561 176.094 0.194 0.000 1.069 99 V CA 0.725 63.037 62.300 0.020 0.000 1.089 99 V CB 0.009 31.675 31.823 -0.260 0.000 0.756 99 V HN 0.043 nan 8.190 nan 0.000 0.471 100 F N 2.563 122.521 119.950 0.014 0.000 2.640 100 F HA 0.386 4.936 4.527 0.038 0.000 0.354 100 F C 0.285 176.200 175.800 0.192 0.000 1.213 100 F CA -0.876 57.212 58.000 0.147 0.000 1.314 100 F CB -0.114 38.933 39.000 0.077 0.000 1.679 100 F HN -0.026 nan 8.300 nan 0.000 0.622 101 V N -0.627 119.419 119.914 0.221 0.000 2.850 101 V HA 0.889 5.031 4.120 0.037 0.000 0.315 101 V C 0.481 176.377 176.094 -0.330 0.000 1.064 101 V CA -1.605 60.726 62.300 0.052 0.000 0.979 101 V CB 1.109 32.951 31.823 0.032 0.000 1.039 101 V HN 0.428 nan 8.190 nan 0.000 0.452 102 A N 1.896 124.329 122.820 -0.645 0.000 2.561 102 A HA 0.366 4.709 4.320 0.037 0.000 0.234 102 A C 0.868 178.191 177.584 -0.436 0.000 1.055 102 A CA 0.946 52.359 52.037 -1.040 0.000 0.756 102 A CB -0.697 17.963 19.000 -0.566 0.000 0.986 102 A HN 1.477 nan 8.150 nan 0.000 0.505 103 D N -1.073 119.109 120.400 -0.363 0.000 2.911 103 D HA -0.206 4.457 4.640 0.037 0.000 0.199 103 D C 0.113 176.458 176.300 0.075 0.000 1.041 103 D CA 2.184 56.151 54.000 -0.054 0.000 1.013 103 D CB -1.396 39.388 40.800 -0.028 0.000 1.093 103 D HN 0.642 nan 8.370 nan 0.000 0.431 104 F N 0.024 119.878 119.950 -0.161 0.000 2.423 104 F HA 0.532 5.081 4.527 0.037 0.000 0.269 104 F C 1.976 177.720 175.800 -0.092 0.000 0.880 104 F CA 1.267 59.202 58.000 -0.108 0.000 1.134 104 F CB -0.491 38.424 39.000 -0.141 0.000 1.143 104 F HN -0.089 nan 8.300 nan 0.000 0.802 105 A N -0.822 121.764 122.820 -0.390 0.000 2.132 105 A HA 0.287 4.629 4.320 0.037 0.000 0.213 105 A C -0.397 177.089 177.584 -0.163 0.000 1.154 105 A CA 1.199 52.981 52.037 -0.426 0.000 0.753 105 A CB -0.861 18.013 19.000 -0.210 0.000 0.826 105 A HN 0.697 nan 8.150 nan 0.000 0.469 106 Y N -3.371 116.709 120.300 -0.368 0.000 2.818 106 Y HA 0.564 5.136 4.550 0.037 0.000 0.341 106 Y C -0.704 174.765 175.900 -0.717 0.000 1.283 106 Y CA -0.952 56.743 58.100 -0.675 0.000 1.075 106 Y CB 0.270 38.480 38.460 -0.417 0.000 1.370 106 Y HN 0.316 nan 8.280 nan 0.000 0.448 107 S N -0.523 114.844 115.700 -0.555 0.000 2.596 107 S HA 0.662 5.155 4.470 0.037 0.000 0.270 107 S C -2.157 172.333 174.600 -0.184 0.000 1.155 107 S CA -0.969 57.016 58.200 -0.358 0.000 0.827 107 S CB 1.226 64.424 63.200 -0.005 0.000 1.130 107 S HN 0.683 nan 8.310 nan 0.000 0.467 108 Y N 1.119 121.490 120.300 0.117 0.000 2.316 108 Y HA 0.625 5.197 4.550 0.037 0.000 0.331 108 Y C 1.085 177.021 175.900 0.060 0.000 1.083 108 Y CA 0.007 58.166 58.100 0.098 0.000 1.206 108 Y CB 0.325 38.838 38.460 0.088 0.000 1.195 108 Y HN 1.058 nan 8.280 nan 0.000 0.497 109 K N 1.200 121.708 120.400 0.180 0.000 2.177 109 K HA 0.664 5.006 4.320 0.037 0.000 0.238 109 K C 1.326 177.986 176.600 0.099 0.000 1.015 109 K CA -0.156 56.199 56.287 0.112 0.000 0.922 109 K CB -0.260 32.283 32.500 0.072 0.000 1.127 109 K HN 0.702 nan 8.250 nan 0.000 0.469 110 K N -0.443 119.997 120.400 0.068 0.000 2.077 110 K HA 0.168 4.510 4.320 0.037 0.000 0.213 110 K C 1.222 177.849 176.600 0.045 0.000 1.051 110 K CA 2.772 59.089 56.287 0.049 0.000 0.929 110 K CB -1.506 31.016 32.500 0.036 0.000 0.715 110 K HN 1.943 nan 8.250 nan 0.000 0.451 111 V N -2.195 117.746 119.914 0.046 0.000 2.841 111 V HA 0.673 4.815 4.120 0.037 0.000 0.310 111 V C 0.871 176.994 176.094 0.047 0.000 1.090 111 V CA -0.174 62.151 62.300 0.041 0.000 0.930 111 V CB 1.190 33.029 31.823 0.026 0.000 1.014 111 V HN 1.504 nan 8.190 nan 0.000 0.425 112 G N 2.124 110.955 108.800 0.051 0.000 2.698 112 G HA2 0.238 4.220 3.960 0.037 0.000 0.233 112 G HA3 0.238 4.220 3.960 0.037 0.000 0.233 112 G C -0.831 174.104 174.900 0.058 0.000 1.352 112 G CA 0.273 45.398 45.100 0.041 0.000 0.879 112 G HN 1.850 nan 8.290 nan 0.000 0.567 113 L N 0.827 122.049 121.223 -0.002 0.000 2.334 113 L HA 0.739 5.101 4.340 0.037 0.000 0.273 113 L C 0.761 177.602 176.870 -0.048 0.000 1.013 113 L CA 0.337 55.149 54.840 -0.047 0.000 0.816 113 L CB 1.248 43.192 42.059 -0.192 0.000 1.278 113 L HN 1.318 nan 8.230 nan 0.000 0.431 114 E N 1.882 122.043 120.200 -0.065 0.000 2.092 114 E HA 0.619 4.991 4.350 0.037 0.000 0.271 114 E C 0.200 176.670 176.600 -0.217 0.000 0.919 114 E CA -0.414 55.939 56.400 -0.078 0.000 0.760 114 E CB 0.867 30.565 29.700 -0.003 0.000 1.106 114 E HN 0.874 nan 8.360 nan 0.000 0.408 115 G N 0.684 109.413 108.800 -0.117 0.000 2.442 115 G HA2 0.348 4.331 3.960 0.037 0.000 0.249 115 G HA3 0.348 4.331 3.960 0.037 0.000 0.249 115 G C 0.152 175.021 174.900 -0.051 0.000 1.263 115 G CA -0.238 44.794 45.100 -0.113 0.000 0.846 115 G HN 0.702 nan 8.290 nan 0.000 0.555 116 H N 1.545 120.574 119.070 -0.068 0.000 2.755 116 H HA 0.164 4.742 4.556 0.037 0.000 0.273 116 H C 1.523 176.750 175.328 -0.168 0.000 1.055 116 H CA -0.099 55.873 56.048 -0.128 0.000 1.191 116 H CB 0.548 30.198 29.762 -0.187 0.000 1.536 116 H HN 0.310 nan 8.280 nan 0.000 0.529 117 L N 1.959 123.154 121.223 -0.046 0.000 2.851 117 L HA 0.145 4.508 4.340 0.037 0.000 0.237 117 L C -0.077 176.783 176.870 -0.016 0.000 1.257 117 L CA -0.345 54.443 54.840 -0.086 0.000 1.061 117 L CB -0.217 41.771 42.059 -0.119 0.000 1.372 117 L HN 0.018 nan 8.230 nan 0.000 0.493 118 Q N 0.061 119.862 119.800 0.002 0.000 2.432 118 Q HA 0.379 4.742 4.340 0.037 0.000 0.264 118 Q C 1.333 177.336 176.000 0.005 0.000 1.035 118 Q CA 0.728 56.539 55.803 0.013 0.000 0.908 118 Q CB 0.224 28.973 28.738 0.018 0.000 1.280 118 Q HN 0.361 nan 8.270 nan 0.000 0.455 119 G N 0.157 108.964 108.800 0.013 0.000 2.195 119 G HA2 -0.268 3.714 3.960 0.037 0.000 0.246 119 G HA3 -0.268 3.714 3.960 0.037 0.000 0.246 119 G C -0.295 174.615 174.900 0.017 0.000 0.984 119 G CA 0.011 45.115 45.100 0.007 0.000 0.633 119 G HN 0.429 nan 8.290 nan 0.000 0.525 120 K N 0.903 121.325 120.400 0.036 0.000 2.207 120 K HA 0.665 5.007 4.320 0.037 0.000 0.255 120 K C 0.210 176.875 176.600 0.109 0.000 0.941 120 K CA -0.016 56.312 56.287 0.067 0.000 0.825 120 K CB 1.914 34.455 32.500 0.068 0.000 1.119 120 K HN 0.360 nan 8.250 nan 0.000 0.430 121 S N 0.329 116.131 115.700 0.171 0.000 2.726 121 S HA 0.896 5.388 4.470 0.037 0.000 0.308 121 S C -0.763 173.963 174.600 0.210 0.000 1.115 121 S CA -0.937 57.403 58.200 0.234 0.000 0.965 121 S CB 1.925 65.301 63.200 0.294 0.000 1.145 121 S HN 0.692 nan 8.310 nan 0.000 0.532 122 A N -0.183 122.747 122.820 0.183 0.000 2.609 122 A HA 0.709 5.051 4.320 0.037 0.000 0.291 122 A C -2.332 175.386 177.584 0.224 0.000 1.096 122 A CA -0.634 51.428 52.037 0.040 0.000 0.684 122 A CB 1.121 20.250 19.000 0.214 0.000 1.282 122 A HN 0.988 nan 8.150 nan 0.000 0.412 123 W N 1.736 123.006 121.300 -0.050 0.000 2.781 123 W HA 0.722 5.408 4.660 0.043 0.000 0.333 123 W C -2.026 174.569 176.519 0.126 0.000 1.047 123 W CA -1.446 55.943 57.345 0.074 0.000 1.236 123 W CB 1.070 30.595 29.460 0.107 0.000 1.394 123 W HN 0.547 nan 8.180 nan 0.000 0.466 124 I N 7.867 128.589 120.570 0.252 0.000 2.339 124 I HA 0.340 4.532 4.170 0.037 0.000 0.290 124 I C -0.163 175.816 176.117 -0.230 0.000 0.994 124 I CA -0.775 60.551 61.300 0.042 0.000 1.191 124 I CB 1.064 39.135 38.000 0.117 0.000 1.343 124 I HN 0.181 nan 8.210 nan 0.000 0.458 125 I N 5.431 125.737 120.570 -0.441 0.000 2.362 125 I HA 0.403 4.596 4.170 0.037 0.000 0.289 125 I C -0.013 175.819 176.117 -0.475 0.000 0.994 125 I CA -0.231 60.792 61.300 -0.462 0.000 1.158 125 I CB 1.853 39.482 38.000 -0.620 0.000 1.315 125 I HN 0.459 nan 8.210 nan 0.000 0.451 126 T N 3.871 118.193 114.554 -0.387 0.000 2.912 126 T HA 0.602 4.974 4.350 0.037 0.000 0.299 126 T C -0.499 174.089 174.700 -0.187 0.000 1.052 126 T CA -0.437 61.372 62.100 -0.485 0.000 0.996 126 T CB 1.458 69.938 68.868 -0.648 0.000 1.070 126 T HN 0.707 nan 8.240 nan 0.000 0.465 127 T N 1.672 116.147 114.554 -0.131 0.000 2.855 127 T HA 0.859 5.231 4.350 0.037 0.000 0.281 127 T C -0.683 174.048 174.700 0.052 0.000 1.007 127 T CA -0.703 61.371 62.100 -0.042 0.000 1.009 127 T CB 1.220 70.125 68.868 0.061 0.000 0.983 127 T HN 0.969 nan 8.240 nan 0.000 0.455 128 H N -0.207 118.880 119.070 0.028 0.000 2.948 128 H HA 0.592 5.170 4.556 0.036 0.000 0.315 128 H C -0.479 174.872 175.328 0.037 0.000 1.360 128 H CA -1.011 55.068 56.048 0.051 0.000 1.125 128 H CB 0.707 30.540 29.762 0.117 0.000 1.844 128 H HN 0.438 nan 8.280 nan 0.000 0.529 129 N N -0.529 118.292 118.700 0.201 0.000 2.238 129 N HA 0.156 4.919 4.740 0.037 0.000 0.222 129 N C -0.872 174.710 175.510 0.121 0.000 1.133 129 N CA 0.104 53.202 53.050 0.081 0.000 0.854 129 N CB 0.544 39.047 38.487 0.028 0.000 1.041 129 N HN 0.629 nan 8.380 nan 0.000 0.510 130 T N 1.841 116.593 114.554 0.329 0.000 2.799 130 T HA 0.387 4.760 4.350 0.037 0.000 0.286 130 T C -2.614 172.087 174.700 0.001 0.000 0.973 130 T CA -1.268 60.918 62.100 0.142 0.000 1.035 130 T CB 1.750 70.664 68.868 0.077 0.000 0.932 130 T HN 0.036 nan 8.240 nan 0.000 0.469 131 P HA 0.083 nan 4.420 nan 0.000 0.269 131 P C 0.842 177.873 177.300 -0.449 0.000 1.209 131 P CA -0.183 62.670 63.100 -0.412 0.000 0.776 131 P CB 0.485 31.679 31.700 -0.844 0.000 0.876 132 S N 2.609 118.164 115.700 -0.242 0.000 2.399 132 S HA -0.223 4.269 4.470 0.037 0.000 0.231 132 S C 1.696 176.227 174.600 -0.114 0.000 1.022 132 S CA 1.160 59.291 58.200 -0.116 0.000 0.983 132 S CB -1.613 61.578 63.200 -0.015 0.000 0.803 132 S HN 0.594 nan 8.310 nan 0.000 0.480 133 F N 1.865 121.816 119.950 0.003 0.000 2.408 133 F HA 0.315 4.865 4.527 0.039 0.000 0.300 133 F C 2.086 177.875 175.800 -0.020 0.000 1.090 133 F CA 0.301 58.297 58.000 -0.006 0.000 1.427 133 F CB -0.517 38.480 39.000 -0.003 0.000 1.070 133 F HN 0.292 nan 8.300 nan 0.000 0.549 134 A N 0.409 123.008 122.820 -0.369 0.000 2.195 134 A HA 0.160 4.502 4.320 0.037 0.000 0.210 134 A C 2.021 179.498 177.584 -0.179 0.000 1.165 134 A CA 0.350 52.262 52.037 -0.207 0.000 0.806 134 A CB -0.457 18.299 19.000 -0.408 0.000 0.847 134 A HN 0.336 nan 8.150 nan 0.000 0.482 135 M N -0.012 119.475 119.600 -0.189 0.000 2.213 135 M HA -0.042 4.460 4.480 0.037 0.000 0.263 135 M C -0.847 175.373 176.300 -0.133 0.000 1.062 135 M CA 1.045 56.218 55.300 -0.210 0.000 1.105 135 M CB -2.142 30.376 32.600 -0.137 0.000 1.385 135 M HN 0.152 nan 8.290 nan 0.000 0.417 136 P HA -0.048 nan 4.420 nan 0.000 0.229 136 P C 1.360 178.640 177.300 -0.033 0.000 1.160 136 P CA 1.104 64.186 63.100 -0.030 0.000 0.777 136 P CB -0.478 31.224 31.700 0.003 0.000 0.814 137 F N -0.554 119.369 119.950 -0.046 0.000 2.727 137 F HA 0.395 4.944 4.527 0.037 0.000 0.302 137 F C 0.989 176.754 175.800 -0.058 0.000 1.097 137 F CA -0.339 57.643 58.000 -0.031 0.000 1.330 137 F CB -0.640 38.360 39.000 0.001 0.000 1.084 137 F HN -0.159 nan 8.300 nan 0.000 0.578 138 V N -2.193 117.646 119.914 -0.125 0.000 2.715 138 V HA 0.540 4.683 4.120 0.037 0.000 0.310 138 V C -0.552 175.506 176.094 -0.060 0.000 1.054 138 V CA -1.217 60.998 62.300 -0.141 0.000 0.928 138 V CB 1.531 33.113 31.823 -0.402 0.000 1.007 138 V HN 0.368 nan 8.190 nan 0.000 0.437 139 Q N 2.038 121.863 119.800 0.042 0.000 2.293 139 Q HA 0.215 4.577 4.340 0.037 0.000 0.251 139 Q C 0.172 176.284 176.000 0.187 0.000 0.930 139 Q CA 0.602 56.458 55.803 0.089 0.000 0.893 139 Q CB 1.164 29.954 28.738 0.086 0.000 1.215 139 Q HN 1.118 nan 8.270 nan 0.000 0.425 140 D N 1.062 121.545 120.400 0.138 0.000 4.352 140 D HA -0.344 4.318 4.640 0.037 0.000 0.135 140 D C -0.489 175.953 176.300 0.238 0.000 0.758 140 D CA 1.951 56.038 54.000 0.146 0.000 1.133 140 D CB -1.050 39.815 40.800 0.108 0.000 0.571 140 D HN 0.836 nan 8.370 nan 0.000 0.555 141 Y N -0.216 120.080 120.300 -0.007 0.000 3.305 141 Y HA -0.110 4.464 4.550 0.040 0.000 0.212 141 Y C 1.513 177.427 175.900 0.022 0.000 1.248 141 Y CA 1.769 59.846 58.100 -0.040 0.000 1.359 141 Y CB -1.418 36.935 38.460 -0.177 0.000 1.407 141 Y HN 1.025 nan 8.280 nan 0.000 0.572 142 G N -1.269 107.630 108.800 0.165 0.000 2.254 142 G HA2 -0.332 3.650 3.960 0.037 0.000 0.225 142 G HA3 -0.332 3.650 3.960 0.037 0.000 0.225 142 G C 1.108 176.068 174.900 0.100 0.000 1.003 142 G CA 0.288 45.489 45.100 0.169 0.000 0.622 142 G HN 0.435 nan 8.290 nan 0.000 0.507 143 K N 0.407 120.862 120.400 0.091 0.000 2.211 143 K HA 0.182 4.524 4.320 0.037 0.000 0.203 143 K C 2.449 179.065 176.600 0.026 0.000 1.050 143 K CA 1.326 57.648 56.287 0.058 0.000 0.945 143 K CB -0.069 32.465 32.500 0.057 0.000 0.732 143 K HN 0.352 nan 8.250 nan 0.000 0.451 144 V N 1.653 121.577 119.914 0.017 0.000 2.270 144 V HA -0.242 3.900 4.120 0.037 0.000 0.245 144 V C 2.175 178.233 176.094 -0.062 0.000 1.043 144 V CA 1.448 63.735 62.300 -0.021 0.000 1.014 144 V CB -0.403 31.402 31.823 -0.030 0.000 0.645 144 V HN 0.246 nan 8.190 nan 0.000 0.447 145 L N 0.591 121.761 121.223 -0.089 0.000 2.013 145 L HA -0.233 4.129 4.340 0.037 0.000 0.212 145 L C 2.438 179.238 176.870 -0.117 0.000 1.073 145 L CA 2.550 57.286 54.840 -0.174 0.000 0.753 145 L CB -0.811 41.102 42.059 -0.243 0.000 0.890 145 L HN 0.364 nan 8.230 nan 0.000 0.432 146 K N -0.615 119.761 120.400 -0.040 0.000 2.007 146 K HA -0.151 4.191 4.320 0.037 0.000 0.206 146 K C 2.158 178.759 176.600 0.002 0.000 1.047 146 K CA 2.057 58.346 56.287 0.003 0.000 0.937 146 K CB -0.161 32.366 32.500 0.044 0.000 0.718 146 K HN 0.291 nan 8.250 nan 0.000 0.438 147 K N 0.573 120.973 120.400 -0.001 0.000 2.262 147 K HA 0.040 4.382 4.320 0.037 0.000 0.200 147 K C 1.608 178.198 176.600 -0.017 0.000 1.049 147 K CA 1.106 57.393 56.287 0.000 0.000 0.979 147 K CB -0.113 32.392 32.500 0.008 0.000 0.773 147 K HN 0.436 nan 8.250 nan 0.000 0.474 148 Q N -1.438 118.342 119.800 -0.034 0.000 2.164 148 Q HA 0.441 4.803 4.340 0.037 0.000 0.226 148 Q C 0.979 176.933 176.000 -0.076 0.000 0.813 148 Q CA -0.014 55.760 55.803 -0.050 0.000 0.978 148 Q CB 0.693 29.406 28.738 -0.042 0.000 1.149 148 Q HN 0.523 nan 8.270 nan 0.000 0.489 149 I N -1.241 119.277 120.570 -0.086 0.000 3.669 149 I HA -0.031 4.161 4.170 0.037 0.000 0.255 149 I C 1.568 177.654 176.117 -0.053 0.000 1.144 149 I CA 0.080 61.313 61.300 -0.111 0.000 1.447 149 I CB 0.126 38.000 38.000 -0.209 0.000 1.622 149 I HN 0.053 nan 8.210 nan 0.000 0.435 150 L N 1.208 122.400 121.223 -0.050 0.000 2.027 150 L HA -0.126 4.236 4.340 0.037 0.000 0.206 150 L C 2.608 179.518 176.870 0.066 0.000 1.074 150 L CA 1.293 56.163 54.840 0.051 0.000 0.745 150 L CB -0.602 41.490 42.059 0.055 0.000 0.898 150 L HN 0.215 nan 8.230 nan 0.000 0.433 151 K N 0.151 120.569 120.400 0.029 0.000 2.002 151 K HA -0.132 4.210 4.320 0.037 0.000 0.209 151 K C -0.010 176.596 176.600 0.009 0.000 1.048 151 K CA 1.398 57.700 56.287 0.026 0.000 0.930 151 K CB -1.504 31.005 32.500 0.016 0.000 0.714 151 K HN 0.255 nan 8.250 nan 0.000 0.438 152 P HA -0.090 nan 4.420 nan 0.000 0.221 152 P C 0.789 178.063 177.300 -0.044 0.000 1.145 152 P CA 1.007 64.077 63.100 -0.051 0.000 0.795 152 P CB -0.025 31.615 31.700 -0.099 0.000 0.775 153 C N -1.835 117.471 119.300 0.011 0.000 2.626 153 C HA 0.564 5.046 4.460 0.037 0.000 0.266 153 C C 1.618 176.626 174.990 0.031 0.000 1.317 153 C CA 0.370 59.415 59.018 0.045 0.000 1.716 153 C CB -1.840 26.001 27.740 0.168 0.000 1.819 153 C HN 0.379 nan 8.230 nan 0.000 0.578 154 A N -0.001 122.836 122.820 0.029 0.000 3.250 154 A HA -0.208 4.134 4.320 0.037 0.000 0.256 154 A C 0.240 177.853 177.584 0.048 0.000 1.231 154 A CA 0.483 52.538 52.037 0.030 0.000 1.193 154 A CB -2.347 16.667 19.000 0.023 0.000 1.149 154 A HN 0.594 nan 8.150 nan 0.000 0.930 155 I N 1.428 122.044 120.570 0.075 0.000 2.421 155 I HA 0.404 4.596 4.170 0.037 0.000 0.291 155 I C 0.664 176.835 176.117 0.090 0.000 1.089 155 I CA 0.716 62.076 61.300 0.100 0.000 1.354 155 I CB 1.090 39.185 38.000 0.158 0.000 1.413 155 I HN 0.398 nan 8.210 nan 0.000 0.513 156 S N 7.683 123.432 115.700 0.082 0.000 2.543 156 S HA 0.617 5.110 4.470 0.037 0.000 0.271 156 S C -2.670 171.975 174.600 0.074 0.000 1.148 156 S CA -1.028 57.216 58.200 0.073 0.000 0.914 156 S CB 1.729 64.959 63.200 0.050 0.000 1.096 156 S HN 0.249 nan 8.310 nan 0.000 0.471 157 P HA 0.536 nan 4.420 nan 0.000 0.279 157 P C -1.386 175.985 177.300 0.119 0.000 1.276 157 P CA -0.665 62.483 63.100 0.080 0.000 0.801 157 P CB 0.614 32.349 31.700 0.058 0.000 1.127 158 V N 0.469 120.451 119.914 0.114 0.000 2.380 158 V HA 0.277 4.420 4.120 0.037 0.000 0.286 158 V C 0.109 176.294 176.094 0.152 0.000 1.015 158 V CA -0.714 61.676 62.300 0.150 0.000 0.834 158 V CB 1.106 33.005 31.823 0.127 0.000 1.009 158 V HN 0.458 nan 8.190 nan 0.000 0.428 159 K N 4.290 124.810 120.400 0.200 0.000 2.234 159 K HA 0.558 4.900 4.320 0.037 0.000 0.282 159 K C -1.127 175.667 176.600 0.323 0.000 1.039 159 K CA -0.598 55.810 56.287 0.201 0.000 0.928 159 K CB 1.232 33.782 32.500 0.084 0.000 1.039 159 K HN 0.494 nan 8.250 nan 0.000 0.470 160 L N 3.938 125.301 121.223 0.233 0.000 2.319 160 L HA 0.374 4.736 4.340 0.037 0.000 0.281 160 L C -1.231 175.766 176.870 0.211 0.000 1.005 160 L CA 0.146 55.112 54.840 0.211 0.000 0.828 160 L CB 1.762 43.902 42.059 0.135 0.000 1.227 160 L HN 0.587 nan 8.230 nan 0.000 0.415 161 T N 4.565 119.256 114.554 0.227 0.000 2.788 161 T HA 0.457 4.829 4.350 0.037 0.000 0.296 161 T C -0.588 174.158 174.700 0.077 0.000 1.009 161 T CA -0.471 61.747 62.100 0.198 0.000 0.949 161 T CB 0.588 69.663 68.868 0.346 0.000 0.946 161 T HN 0.589 nan 8.240 nan 0.000 0.453 162 E N 2.822 123.071 120.200 0.081 0.000 2.191 162 E HA 0.454 4.827 4.350 0.037 0.000 0.278 162 E C -0.669 175.923 176.600 -0.013 0.000 0.972 162 E CA -0.749 55.686 56.400 0.057 0.000 0.804 162 E CB 1.679 31.491 29.700 0.187 0.000 1.110 162 E HN 0.467 nan 8.360 nan 0.000 0.394 163 L N 3.262 124.428 121.223 -0.096 0.000 2.283 163 L HA 0.288 4.650 4.340 0.037 0.000 0.281 163 L C 0.394 177.079 176.870 -0.309 0.000 1.033 163 L CA -0.653 54.120 54.840 -0.112 0.000 0.848 163 L CB 0.755 42.811 42.059 -0.004 0.000 1.226 163 L HN 0.617 nan 8.230 nan 0.000 0.429 164 T N -1.814 112.559 114.554 -0.302 0.000 2.912 164 T HA 0.319 4.691 4.350 0.037 0.000 0.280 164 T C 0.789 175.353 174.700 -0.226 0.000 0.989 164 T CA -0.520 61.326 62.100 -0.422 0.000 0.995 164 T CB 1.480 70.222 68.868 -0.210 0.000 1.077 164 T HN 0.508 nan 8.240 nan 0.000 0.531 165 S N -0.010 115.592 115.700 -0.162 0.000 3.486 165 S HA -0.162 4.330 4.470 0.037 0.000 0.371 165 S C 0.799 175.328 174.600 -0.118 0.000 1.001 165 S CA 0.458 58.600 58.200 -0.097 0.000 1.164 165 S CB -1.764 61.394 63.200 -0.071 0.000 0.911 165 S HN 0.746 nan 8.310 nan 0.000 0.472 166 I N 1.013 121.492 120.570 -0.151 0.000 2.614 166 I HA -0.092 4.100 4.170 0.037 0.000 0.258 166 I C 1.847 177.840 176.117 -0.206 0.000 1.189 166 I CA 1.612 62.794 61.300 -0.197 0.000 1.462 166 I CB -0.124 37.759 38.000 -0.195 0.000 1.092 166 I HN 0.437 nan 8.210 nan 0.000 0.442 167 E N -0.836 119.285 120.200 -0.130 0.000 2.431 167 E HA -0.013 4.359 4.350 0.037 0.000 0.200 167 E C 1.914 178.461 176.600 -0.087 0.000 0.995 167 E CA 0.073 56.406 56.400 -0.112 0.000 0.915 167 E CB 0.206 29.864 29.700 -0.069 0.000 0.930 167 E HN 0.411 nan 8.360 nan 0.000 0.496 168 K N 1.055 121.411 120.400 -0.073 0.000 2.076 168 K HA 0.035 4.377 4.320 0.037 0.000 0.204 168 K C 1.613 178.179 176.600 -0.058 0.000 1.051 168 K CA 0.489 56.745 56.287 -0.052 0.000 0.949 168 K CB -0.254 32.227 32.500 -0.032 0.000 0.726 168 K HN 0.176 nan 8.250 nan 0.000 0.443 169 I N 0.307 120.831 120.570 -0.077 0.000 3.437 169 I HA -0.026 4.166 4.170 0.037 0.000 0.274 169 I C 0.556 176.624 176.117 -0.082 0.000 1.215 169 I CA -0.612 60.645 61.300 -0.073 0.000 1.215 169 I CB 0.416 38.368 38.000 -0.081 0.000 1.441 169 I HN -0.042 nan 8.210 nan 0.000 0.677 170 S N 0.787 116.448 115.700 -0.066 0.000 2.693 170 S HA 0.244 4.737 4.470 0.037 0.000 0.276 170 S C 0.450 175.009 174.600 -0.069 0.000 1.192 170 S CA -0.517 57.649 58.200 -0.058 0.000 0.994 170 S CB 1.568 64.747 63.200 -0.035 0.000 1.012 170 S HN 0.711 nan 8.310 nan 0.000 0.550 171 D N 1.088 121.456 120.400 -0.053 0.000 2.116 171 D HA -0.118 4.545 4.640 0.037 0.000 0.193 171 D C 1.313 177.604 176.300 -0.014 0.000 0.998 171 D CA 1.572 55.550 54.000 -0.037 0.000 0.836 171 D CB -0.533 40.258 40.800 -0.016 0.000 0.951 171 D HN 0.604 nan 8.370 nan 0.000 0.449 172 D N 0.233 120.625 120.400 -0.013 0.000 2.127 172 D HA -0.192 4.470 4.640 0.037 0.000 0.190 172 D C 2.281 178.579 176.300 -0.003 0.000 1.000 172 D CA 2.345 56.341 54.000 -0.006 0.000 0.839 172 D CB -0.536 40.257 40.800 -0.011 0.000 0.955 172 D HN 0.478 nan 8.370 nan 0.000 0.446 173 E N 1.013 121.203 120.200 -0.016 0.000 2.085 173 E HA -0.210 4.162 4.350 0.037 0.000 0.194 173 E C 2.155 178.752 176.600 -0.004 0.000 0.994 173 E CA 1.512 57.904 56.400 -0.014 0.000 0.801 173 E CB -0.676 29.006 29.700 -0.031 0.000 0.743 173 E HN 0.285 nan 8.360 nan 0.000 0.453 174 R N -0.526 119.949 120.500 -0.041 0.000 2.091 174 R HA -0.163 4.200 4.340 0.037 0.000 0.238 174 R C 2.791 179.188 176.300 0.162 0.000 1.136 174 R CA 1.838 57.919 56.100 -0.031 0.000 0.959 174 R CB -0.190 29.959 30.300 -0.251 0.000 0.856 174 R HN 0.525 nan 8.270 nan 0.000 0.437 175 Q N 0.085 119.956 119.800 0.118 0.000 2.224 175 Q HA -0.117 4.245 4.340 0.037 0.000 0.203 175 Q C 1.778 177.851 176.000 0.121 0.000 0.970 175 Q CA 1.285 57.168 55.803 0.133 0.000 0.865 175 Q CB 0.175 28.962 28.738 0.083 0.000 0.922 175 Q HN 0.248 nan 8.270 nan 0.000 0.445 176 K N 0.154 120.605 120.400 0.085 0.000 2.097 176 K HA -0.100 4.242 4.320 0.037 0.000 0.205 176 K C 1.904 178.589 176.600 0.142 0.000 1.050 176 K CA 0.930 57.267 56.287 0.084 0.000 0.938 176 K CB -0.027 32.497 32.500 0.040 0.000 0.718 176 K HN 0.189 nan 8.250 nan 0.000 0.442 177 L N 0.811 122.118 121.223 0.141 0.000 2.093 177 L HA -0.167 4.195 4.340 0.037 0.000 0.208 177 L C 2.295 179.264 176.870 0.165 0.000 1.085 177 L CA 0.968 55.901 54.840 0.155 0.000 0.755 177 L CB -0.464 41.697 42.059 0.170 0.000 0.904 177 L HN 0.168 nan 8.230 nan 0.000 0.435 178 L N -0.826 120.506 121.223 0.182 0.000 2.083 178 L HA -0.269 4.094 4.340 0.037 0.000 0.209 178 L C 2.656 179.589 176.870 0.105 0.000 1.083 178 L CA 1.330 56.226 54.840 0.094 0.000 0.752 178 L CB -0.600 41.502 42.059 0.071 0.000 0.899 178 L HN 0.325 nan 8.230 nan 0.000 0.433 179 H N -0.260 118.841 119.070 0.052 0.000 2.389 179 H HA -0.176 4.401 4.556 0.036 0.000 0.299 179 H C 2.448 177.809 175.328 0.055 0.000 1.081 179 H CA 1.942 58.017 56.048 0.044 0.000 1.345 179 H CB 0.196 29.981 29.762 0.039 0.000 1.393 179 H HN -0.046 nan 8.280 nan 0.000 0.520 180 K N -0.387 120.108 120.400 0.157 0.000 2.026 180 K HA -0.085 4.258 4.320 0.037 0.000 0.208 180 K C 2.272 178.928 176.600 0.093 0.000 1.048 180 K CA 1.262 57.614 56.287 0.108 0.000 0.929 180 K CB -0.935 31.641 32.500 0.128 0.000 0.713 180 K HN 0.291 nan 8.250 nan 0.000 0.439 181 V N 0.908 120.894 119.914 0.120 0.000 2.295 181 V HA -0.187 3.955 4.120 0.037 0.000 0.246 181 V C 2.751 178.943 176.094 0.163 0.000 1.049 181 V CA 2.150 64.561 62.300 0.186 0.000 1.024 181 V CB -1.134 30.738 31.823 0.081 0.000 0.648 181 V HN 0.664 nan 8.190 nan 0.000 0.447 182 A N -0.950 121.891 122.820 0.034 0.000 1.908 182 A HA -0.319 4.023 4.320 0.037 0.000 0.218 182 A C 2.275 179.833 177.584 -0.044 0.000 1.181 182 A CA 2.236 54.262 52.037 -0.018 0.000 0.627 182 A CB -0.543 18.399 19.000 -0.096 0.000 0.818 182 A HN 0.599 nan 8.150 nan 0.000 0.445 183 Q N -0.413 119.324 119.800 -0.106 0.000 2.083 183 Q HA -0.099 4.263 4.340 0.037 0.000 0.198 183 Q C 2.054 178.018 176.000 -0.060 0.000 0.969 183 Q CA 1.378 57.118 55.803 -0.106 0.000 0.838 183 Q CB -0.207 28.452 28.738 -0.132 0.000 0.900 183 Q HN 0.720 nan 8.270 nan 0.000 0.436 184 I N 0.635 121.186 120.570 -0.032 0.000 2.208 184 I HA -0.296 3.896 4.170 0.037 0.000 0.245 184 I C 2.212 178.207 176.117 -0.202 0.000 1.097 184 I CA 1.547 62.764 61.300 -0.137 0.000 1.363 184 I CB -0.553 37.364 38.000 -0.139 0.000 1.051 184 I HN 0.249 nan 8.210 nan 0.000 0.413 185 T N 0.578 115.130 114.554 -0.003 0.000 2.684 185 T HA -0.187 4.185 4.350 0.037 0.000 0.267 185 T C 1.982 176.687 174.700 0.008 0.000 1.036 185 T CA 1.342 63.489 62.100 0.077 0.000 1.148 185 T CB -0.280 68.715 68.868 0.212 0.000 0.863 185 T HN 0.344 nan 8.240 nan 0.000 0.436 186 R N 1.217 121.713 120.500 -0.006 0.000 2.120 186 R HA 0.016 4.378 4.340 0.037 0.000 0.234 186 R C 1.559 177.840 176.300 -0.032 0.000 1.123 186 R CA 1.030 57.124 56.100 -0.010 0.000 0.975 186 R CB -0.234 30.051 30.300 -0.025 0.000 0.866 186 R HN 0.301 nan 8.270 nan 0.000 0.446 187 N N 0.509 119.165 118.700 -0.074 0.000 2.449 187 N HA 0.075 4.837 4.740 0.037 0.000 0.191 187 N C 0.529 175.970 175.510 -0.115 0.000 1.161 187 N CA 0.391 53.387 53.050 -0.091 0.000 0.863 187 N CB 0.073 38.495 38.487 -0.108 0.000 0.980 187 N HN 0.193 nan 8.380 nan 0.000 0.458 188 I N 0.000 120.504 120.570 -0.110 0.000 2.984 188 I HA 0.000 4.192 4.170 0.037 0.000 0.288 188 I CA 0.000 61.212 61.300 -0.146 0.000 1.566 188 I CB 0.000 37.896 38.000 -0.174 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494