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 3a8i_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQQTPLYEQH TLCGARMVDF HGWMMPLHYG SQIDEHHAVR TDAGMFDVSH DATA SEQUENCE MTIVDLRGSR TREFLRYLLA NDVAKLTKSG KALYSGMLNA SGGVIDDLIV DATA SEQUENCE YYFTEDFFRL VVNSATREKD LSWITQHAEP FGIEITVRDD LSMIAVQGPN DATA SEQUENCE AQAKAATLFN DAQRQAVEGM KPFFGVQAGD LFIATTGYTG EAGYEIALPN DATA SEQUENCE EKAADFWRAL VEAGVKPCGL GARDTLRLEA GMNLYGQEMD ETISPLAANM DATA SEQUENCE GWTIAWEPAD RDFIGREALE VQREHGTEKL VGLVMTEKGV LRNELPVRFT DATA SEQUENCE DAQGNQHEGI ITSGTFSPTL GYSIALARVP EGIGETAIVQ IRNREMPVKV DATA SEQUENCE TKPVFVRNGK AVA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.555 177.584 -0.049 0.000 1.274 1 A CA 0.000 52.062 52.037 0.041 0.000 0.836 1 A CB 0.000 19.040 19.000 0.066 0.000 0.831 2 Q N 0.934 120.672 119.800 -0.104 0.000 2.397 2 Q HA 0.569 4.814 4.340 -0.160 0.000 0.193 2 Q C 0.216 175.895 176.000 -0.535 0.000 1.083 2 Q CA -0.093 55.456 55.803 -0.423 0.000 1.108 2 Q CB 0.417 28.744 28.738 -0.686 0.000 1.172 2 Q HN 0.914 nan 8.270 nan 0.000 0.617 3 Q N -1.527 117.827 119.800 -0.742 0.000 2.590 3 Q HA 0.605 4.850 4.340 -0.160 0.000 0.295 3 Q C -0.881 174.726 176.000 -0.656 0.000 0.973 3 Q CA -0.882 54.630 55.803 -0.485 0.000 0.768 3 Q CB 1.407 30.017 28.738 -0.214 0.000 1.479 3 Q HN 0.596 nan 8.270 nan 0.000 0.419 4 T N -2.200 112.224 114.554 -0.216 0.000 2.927 4 T HA 0.399 4.653 4.350 -0.160 0.000 0.281 4 T C -1.731 172.956 174.700 -0.021 0.000 0.998 4 T CA -1.779 60.281 62.100 -0.068 0.000 1.019 4 T CB 0.688 69.743 68.868 0.311 0.000 1.061 4 T HN 0.433 nan 8.240 nan 0.000 0.518 5 P HA -0.035 nan 4.420 nan 0.000 0.221 5 P C 1.090 178.373 177.300 -0.030 0.000 1.141 5 P CA 1.058 64.161 63.100 0.004 0.000 0.794 5 P CB -0.092 31.630 31.700 0.037 0.000 0.764 6 L N -3.735 117.438 121.223 -0.084 0.000 2.607 6 L HA 0.069 4.313 4.340 -0.160 0.000 0.228 6 L C 2.187 178.801 176.870 -0.426 0.000 1.123 6 L CA -0.167 54.451 54.840 -0.371 0.000 0.890 6 L CB -0.602 41.033 42.059 -0.707 0.000 1.103 6 L HN -0.106 nan 8.230 nan 0.000 0.468 7 Y N 1.712 121.906 120.300 -0.177 0.000 2.096 7 Y HA -0.419 4.034 4.550 -0.161 0.000 0.278 7 Y C 2.539 178.386 175.900 -0.087 0.000 1.192 7 Y CA 2.461 60.527 58.100 -0.057 0.000 1.143 7 Y CB 0.164 38.592 38.460 -0.053 0.000 0.963 7 Y HN 0.260 nan 8.280 nan 0.000 0.505 8 E N -0.597 119.639 120.200 0.059 0.000 2.031 8 E HA -0.243 4.011 4.350 -0.160 0.000 0.193 8 E C 2.257 178.798 176.600 -0.099 0.000 0.994 8 E CA 1.542 57.950 56.400 0.013 0.000 0.800 8 E CB -0.202 29.523 29.700 0.042 0.000 0.752 8 E HN 0.432 nan 8.360 nan 0.000 0.447 9 Q N -0.205 119.478 119.800 -0.195 0.000 2.112 9 Q HA -0.215 4.029 4.340 -0.160 0.000 0.206 9 Q C 2.143 178.027 176.000 -0.193 0.000 0.987 9 Q CA 1.515 57.191 55.803 -0.211 0.000 0.858 9 Q CB -0.459 28.051 28.738 -0.379 0.000 0.905 9 Q HN 0.553 nan 8.270 nan 0.000 0.420 10 H N -0.290 118.633 119.070 -0.245 0.000 2.352 10 H HA -0.082 4.378 4.556 -0.160 0.000 0.299 10 H C 2.335 177.620 175.328 -0.072 0.000 1.097 10 H CA 2.071 58.049 56.048 -0.116 0.000 1.311 10 H CB -0.619 28.952 29.762 -0.318 0.000 1.377 10 H HN 0.464 nan 8.280 nan 0.000 0.504 11 T N -0.643 113.861 114.554 -0.083 0.000 2.904 11 T HA -0.080 4.174 4.350 -0.160 0.000 0.267 11 T C 2.107 176.820 174.700 0.022 0.000 1.059 11 T CA 0.786 62.838 62.100 -0.080 0.000 1.137 11 T CB -0.548 68.249 68.868 -0.119 0.000 0.879 11 T HN 0.103 nan 8.240 nan 0.000 0.467 12 L N 0.953 122.201 121.223 0.041 0.000 2.191 12 L HA 0.181 4.425 4.340 -0.160 0.000 0.212 12 L C 2.030 178.972 176.870 0.121 0.000 1.103 12 L CA 0.949 55.832 54.840 0.072 0.000 0.769 12 L CB -0.984 41.114 42.059 0.065 0.000 0.908 12 L HN 0.463 nan 8.230 nan 0.000 0.438 13 C N 0.418 119.839 119.300 0.201 0.000 2.697 13 C HA 0.548 4.912 4.460 -0.160 0.000 0.267 13 C C 1.614 176.802 174.990 0.330 0.000 1.278 13 C CA 0.113 59.296 59.018 0.275 0.000 1.708 13 C CB -1.557 26.421 27.740 0.397 0.000 1.860 13 C HN 0.841 nan 8.230 nan 0.000 0.589 14 G N 0.941 109.870 108.800 0.215 0.000 2.142 14 G HA2 0.004 3.868 3.960 -0.160 0.000 0.225 14 G HA3 0.004 3.868 3.960 -0.160 0.000 0.225 14 G C 0.091 175.020 174.900 0.050 0.000 1.015 14 G CA 0.124 45.307 45.100 0.138 0.000 0.716 14 G HN 0.881 nan 8.290 nan 0.000 0.508 15 A N -0.482 122.290 122.820 -0.079 0.000 2.445 15 A HA 0.713 4.938 4.320 -0.160 0.000 0.242 15 A C 0.681 178.040 177.584 -0.375 0.000 1.075 15 A CA 0.245 51.983 52.037 -0.498 0.000 0.777 15 A CB 0.315 18.949 19.000 -0.611 0.000 1.013 15 A HN 0.469 nan 8.150 nan 0.000 0.493 16 R N 2.042 122.244 120.500 -0.498 0.000 2.233 16 R HA 0.356 4.600 4.340 -0.160 0.000 0.334 16 R C -0.320 175.759 176.300 -0.368 0.000 1.037 16 R CA -0.268 55.591 56.100 -0.402 0.000 0.920 16 R CB 0.538 30.503 30.300 -0.560 0.000 1.137 16 R HN 0.683 nan 8.270 nan 0.000 0.492 17 M N 2.790 122.241 119.600 -0.247 0.000 2.235 17 M HA 0.339 4.723 4.480 -0.160 0.000 0.351 17 M C 0.223 176.465 176.300 -0.097 0.000 1.178 17 M CA -0.576 54.615 55.300 -0.181 0.000 1.143 17 M CB 1.060 33.602 32.600 -0.097 0.000 1.530 17 M HN 0.361 nan 8.290 nan 0.000 0.461 18 V N -1.145 118.733 119.914 -0.060 0.000 3.130 18 V HA 0.578 4.602 4.120 -0.160 0.000 0.310 18 V C -0.709 175.428 176.094 0.071 0.000 1.158 18 V CA -1.146 61.155 62.300 0.002 0.000 1.029 18 V CB 2.173 33.990 31.823 -0.009 0.000 1.057 18 V HN 0.736 nan 8.190 nan 0.000 0.436 19 D N 1.484 121.939 120.400 0.092 0.000 2.336 19 D HA 0.275 4.820 4.640 -0.160 0.000 0.249 19 D C -1.295 175.118 176.300 0.188 0.000 1.213 19 D CA 0.033 54.112 54.000 0.131 0.000 0.870 19 D CB 0.753 41.606 40.800 0.089 0.000 1.076 19 D HN 0.559 nan 8.370 nan 0.000 0.483 20 F N 4.681 124.657 119.950 0.044 0.000 2.359 20 F HA 0.235 4.654 4.527 -0.180 0.000 0.369 20 F C -0.199 175.644 175.800 0.072 0.000 1.084 20 F CA -0.642 57.340 58.000 -0.032 0.000 1.096 20 F CB -0.198 38.794 39.000 -0.013 0.000 1.335 20 F HN 0.539 nan 8.300 nan 0.000 0.457 21 H N 2.993 121.935 119.070 -0.213 0.000 2.672 21 H HA -0.111 4.347 4.556 -0.163 0.000 0.325 21 H C 1.353 176.697 175.328 0.028 0.000 1.158 21 H CA 0.836 56.770 56.048 -0.190 0.000 1.134 21 H CB -1.047 28.480 29.762 -0.392 0.000 1.553 21 H HN 1.111 nan 8.280 nan 0.000 0.419 22 G N -1.727 107.193 108.800 0.200 0.000 2.155 22 G HA2 -0.304 3.560 3.960 -0.160 0.000 0.257 22 G HA3 -0.304 3.560 3.960 -0.160 0.000 0.257 22 G C -0.295 174.907 174.900 0.504 0.000 0.983 22 G CA 0.436 45.707 45.100 0.285 0.000 0.676 22 G HN 0.465 nan 8.290 nan 0.000 0.528 23 W N -0.311 121.056 121.300 0.111 0.000 2.839 23 W HA 0.771 5.347 4.660 -0.140 0.000 0.334 23 W C 0.049 176.639 176.519 0.118 0.000 1.064 23 W CA -1.532 55.885 57.345 0.120 0.000 1.236 23 W CB 1.012 30.561 29.460 0.148 0.000 1.405 23 W HN -0.082 nan 8.180 nan 0.000 0.478 24 M N 5.366 125.119 119.600 0.255 0.000 2.220 24 M HA 0.268 4.652 4.480 -0.160 0.000 0.343 24 M C -0.382 176.035 176.300 0.194 0.000 1.470 24 M CA 0.307 55.737 55.300 0.216 0.000 1.161 24 M CB -0.381 32.378 32.600 0.264 0.000 1.737 24 M HN 0.224 nan 8.290 nan 0.000 0.464 25 M N 5.260 124.910 119.600 0.082 0.000 2.644 25 M HA 0.538 4.923 4.480 -0.160 0.000 0.304 25 M C -2.402 173.756 176.300 -0.236 0.000 1.215 25 M CA -2.254 52.998 55.300 -0.079 0.000 0.871 25 M CB 2.035 34.587 32.600 -0.080 0.000 1.740 25 M HN 0.160 nan 8.290 nan 0.000 0.464 26 P HA 0.112 nan 4.420 nan 0.000 0.271 26 P C 0.567 177.655 177.300 -0.353 0.000 1.233 26 P CA -0.233 62.547 63.100 -0.532 0.000 0.764 26 P CB 0.600 31.779 31.700 -0.867 0.000 0.825 27 L N 4.577 125.598 121.223 -0.336 0.000 2.109 27 L HA 0.009 4.253 4.340 -0.160 0.000 0.207 27 L C 0.745 177.574 176.870 -0.069 0.000 1.086 27 L CA 1.921 56.644 54.840 -0.196 0.000 0.760 27 L CB -0.682 41.270 42.059 -0.178 0.000 0.910 27 L HN 0.695 nan 8.230 nan 0.000 0.437 28 H N -6.256 112.704 119.070 -0.184 0.000 2.904 28 H HA 0.297 4.756 4.556 -0.162 0.000 0.290 28 H C -1.458 173.707 175.328 -0.272 0.000 1.437 28 H CA -1.009 54.991 56.048 -0.080 0.000 1.147 28 H CB -0.283 29.492 29.762 0.022 0.000 1.824 28 H HN -0.121 nan 8.280 nan 0.000 0.505 29 Y N 0.565 121.012 120.300 0.244 0.000 2.734 29 Y HA 0.560 5.012 4.550 -0.164 0.000 0.278 29 Y C 1.392 177.435 175.900 0.238 0.000 1.108 29 Y CA 0.381 58.580 58.100 0.164 0.000 1.211 29 Y CB 1.094 39.622 38.460 0.112 0.000 1.182 29 Y HN 1.169 nan 8.280 nan 0.000 0.547 30 G N -0.323 108.830 108.800 0.588 0.000 3.330 30 G HA2 -0.169 3.695 3.960 -0.160 0.000 0.197 30 G HA3 -0.169 3.695 3.960 -0.160 0.000 0.197 30 G C -0.043 174.840 174.900 -0.028 0.000 1.284 30 G CA -0.000 45.245 45.100 0.242 0.000 0.921 30 G HN 0.345 nan 8.290 nan 0.000 0.466 31 S N 0.686 116.363 115.700 -0.038 0.000 2.750 31 S HA 0.482 4.856 4.470 -0.160 0.000 0.276 31 S C 0.986 175.548 174.600 -0.064 0.000 1.165 31 S CA 0.784 58.894 58.200 -0.150 0.000 1.047 31 S CB 1.333 64.497 63.200 -0.059 0.000 1.056 31 S HN 0.913 nan 8.310 nan 0.000 0.481 32 Q N 4.631 124.356 119.800 -0.126 0.000 2.226 32 Q HA -0.080 4.164 4.340 -0.160 0.000 0.204 32 Q C 1.146 177.206 176.000 0.101 0.000 0.975 32 Q CA 1.378 57.214 55.803 0.056 0.000 0.866 32 Q CB -0.207 28.575 28.738 0.074 0.000 0.915 32 Q HN 0.725 nan 8.270 nan 0.000 0.440 33 I N 1.730 122.324 120.570 0.041 0.000 2.286 33 I HA -0.199 3.875 4.170 -0.160 0.000 0.245 33 I C 2.093 178.287 176.117 0.128 0.000 1.104 33 I CA 1.295 62.637 61.300 0.070 0.000 1.397 33 I CB -1.092 36.908 38.000 0.000 0.000 1.072 33 I HN 0.380 nan 8.210 nan 0.000 0.417 34 D N 0.972 121.419 120.400 0.078 0.000 2.149 34 D HA -0.199 4.345 4.640 -0.160 0.000 0.198 34 D C 1.958 178.349 176.300 0.153 0.000 0.990 34 D CA 1.219 55.281 54.000 0.103 0.000 0.839 34 D CB 0.279 41.109 40.800 0.051 0.000 0.948 34 D HN 0.455 nan 8.370 nan 0.000 0.460 35 E N -0.717 119.568 120.200 0.141 0.000 2.072 35 E HA -0.186 4.068 4.350 -0.160 0.000 0.191 35 E C 1.997 178.697 176.600 0.165 0.000 0.985 35 E CA 0.723 57.195 56.400 0.119 0.000 0.801 35 E CB -0.157 29.626 29.700 0.138 0.000 0.750 35 E HN 0.445 nan 8.360 nan 0.000 0.452 36 H N -0.278 118.874 119.070 0.137 0.000 2.353 36 H HA -0.182 4.278 4.556 -0.159 0.000 0.300 36 H C 2.188 177.592 175.328 0.125 0.000 1.090 36 H CA 2.104 58.240 56.048 0.147 0.000 1.327 36 H CB 0.011 29.854 29.762 0.136 0.000 1.383 36 H HN 0.182 nan 8.280 nan 0.000 0.508 37 H N -0.228 118.976 119.070 0.223 0.000 2.387 37 H HA -0.034 4.427 4.556 -0.159 0.000 0.299 37 H C 2.183 177.540 175.328 0.048 0.000 1.090 37 H CA 1.679 57.811 56.048 0.139 0.000 1.332 37 H CB -0.401 29.418 29.762 0.096 0.000 1.386 37 H HN 0.463 nan 8.280 nan 0.000 0.516 38 A N -0.114 122.734 122.820 0.046 0.000 1.933 38 A HA -0.117 4.108 4.320 -0.160 0.000 0.218 38 A C 2.643 180.168 177.584 -0.099 0.000 1.175 38 A CA 1.681 53.687 52.037 -0.052 0.000 0.628 38 A CB -0.874 18.111 19.000 -0.026 0.000 0.814 38 A HN 0.342 nan 8.150 nan 0.000 0.444 39 V N 0.015 119.888 119.914 -0.068 0.000 2.358 39 V HA -0.185 3.839 4.120 -0.160 0.000 0.246 39 V C 2.647 178.678 176.094 -0.105 0.000 1.047 39 V CA 1.820 64.089 62.300 -0.053 0.000 1.035 39 V CB -0.732 31.111 31.823 0.033 0.000 0.658 39 V HN 0.456 nan 8.190 nan 0.000 0.452 40 R N 0.564 120.968 120.500 -0.161 0.000 2.148 40 R HA -0.077 4.167 4.340 -0.160 0.000 0.227 40 R C 2.151 178.349 176.300 -0.170 0.000 1.103 40 R CA 1.830 57.838 56.100 -0.154 0.000 0.983 40 R CB -0.590 29.639 30.300 -0.118 0.000 0.874 40 R HN 0.730 nan 8.270 nan 0.000 0.451 41 T N -3.748 110.657 114.554 -0.250 0.000 3.003 41 T HA 0.130 4.384 4.350 -0.160 0.000 0.261 41 T C 0.520 175.126 174.700 -0.156 0.000 1.003 41 T CA 0.064 62.019 62.100 -0.241 0.000 0.917 41 T CB 0.596 69.213 68.868 -0.418 0.000 1.084 41 T HN 0.024 nan 8.240 nan 0.000 0.522 42 D N 1.242 121.562 120.400 -0.134 0.000 2.295 42 D HA 0.542 5.086 4.640 -0.160 0.000 0.088 42 D C -1.310 174.935 176.300 -0.092 0.000 1.406 42 D CA 0.605 54.544 54.000 -0.101 0.000 1.347 42 D CB 0.674 41.420 40.800 -0.090 0.000 2.470 42 D HN 0.430 nan 8.370 nan 0.000 0.195 43 A N -0.135 122.628 122.820 -0.095 0.000 2.513 43 A HA 0.705 4.929 4.320 -0.160 0.000 0.296 43 A C -0.397 177.115 177.584 -0.119 0.000 1.052 43 A CA 0.045 52.025 52.037 -0.095 0.000 0.714 43 A CB 1.574 20.513 19.000 -0.102 0.000 1.279 43 A HN 0.539 nan 8.150 nan 0.000 0.397 44 G N 0.722 109.455 108.800 -0.112 0.000 2.642 44 G HA2 0.836 4.701 3.960 -0.160 0.000 0.293 44 G HA3 0.836 4.701 3.960 -0.160 0.000 0.293 44 G C -0.701 174.040 174.900 -0.265 0.000 1.341 44 G CA -0.291 44.677 45.100 -0.220 0.000 0.916 44 G HN 1.621 nan 8.290 nan 0.000 0.474 45 M N -0.637 118.666 119.600 -0.496 0.000 2.569 45 M HA 0.838 5.222 4.480 -0.160 0.000 0.279 45 M C -2.101 173.954 176.300 -0.407 0.000 1.253 45 M CA -0.840 54.272 55.300 -0.313 0.000 0.867 45 M CB 2.521 34.942 32.600 -0.299 0.000 1.727 45 M HN 0.300 nan 8.290 nan 0.000 0.467 46 F N -0.000 120.130 119.950 0.300 0.000 2.565 46 F HA 0.446 4.907 4.527 -0.110 0.000 0.313 46 F C -0.523 175.610 175.800 0.556 0.000 1.091 46 F CA -0.572 57.685 58.000 0.428 0.000 0.915 46 F CB 1.595 40.773 39.000 0.296 0.000 1.208 46 F HN 0.635 nan 8.300 nan 0.000 0.453 47 D N 2.036 122.870 120.400 0.724 0.000 2.339 47 D HA 0.279 4.823 4.640 -0.160 0.000 0.241 47 D C 0.171 176.782 176.300 0.518 0.000 1.183 47 D CA -0.045 54.298 54.000 0.572 0.000 0.859 47 D CB 1.392 42.446 40.800 0.423 0.000 1.067 47 D HN 0.371 nan 8.370 nan 0.000 0.484 48 V N 1.494 121.697 119.914 0.481 0.000 3.043 48 V HA 0.229 4.254 4.120 -0.160 0.000 0.357 48 V C 1.275 177.577 176.094 0.346 0.000 1.372 48 V CA -0.389 62.169 62.300 0.429 0.000 1.214 48 V CB -0.009 31.976 31.823 0.269 0.000 1.224 48 V HN 0.320 nan 8.190 nan 0.000 0.507 49 S N 1.877 117.849 115.700 0.453 0.000 2.481 49 S HA -0.092 4.283 4.470 -0.160 0.000 0.231 49 S C 1.738 176.494 174.600 0.259 0.000 0.996 49 S CA 1.464 59.886 58.200 0.370 0.000 0.942 49 S CB -0.460 63.013 63.200 0.454 0.000 0.768 49 S HN 1.019 nan 8.310 nan 0.000 0.520 50 H N 0.082 119.077 119.070 -0.124 0.000 2.547 50 H HA 0.293 4.758 4.556 -0.152 0.000 0.266 50 H C 0.443 175.493 175.328 -0.464 0.000 0.988 50 H CA -0.154 55.385 56.048 -0.849 0.000 1.147 50 H CB -0.690 28.439 29.762 -1.055 0.000 1.365 50 H HN 0.345 nan 8.280 nan 0.000 0.589 51 M N 1.653 120.937 119.600 -0.527 0.000 2.243 51 M HA 0.112 4.496 4.480 -0.160 0.000 0.341 51 M C -0.027 176.163 176.300 -0.184 0.000 1.130 51 M CA 0.363 55.447 55.300 -0.360 0.000 1.162 51 M CB 0.876 33.333 32.600 -0.238 0.000 1.497 51 M HN -0.019 nan 8.290 nan 0.000 0.456 52 T N 3.697 118.165 114.554 -0.144 0.000 2.845 52 T HA 0.583 4.838 4.350 -0.160 0.000 0.288 52 T C -0.186 174.502 174.700 -0.021 0.000 0.980 52 T CA -0.399 61.662 62.100 -0.065 0.000 1.071 52 T CB 0.441 69.273 68.868 -0.060 0.000 0.941 52 T HN 0.400 nan 8.240 nan 0.000 0.487 53 I N 3.045 123.620 120.570 0.008 0.000 2.433 53 I HA 0.468 4.542 4.170 -0.160 0.000 0.292 53 I C -0.659 175.483 176.117 0.041 0.000 1.001 53 I CA -0.987 60.326 61.300 0.023 0.000 1.119 53 I CB 1.912 39.914 38.000 0.003 0.000 1.289 53 I HN 0.235 nan 8.210 nan 0.000 0.438 54 V N 4.860 124.814 119.914 0.067 0.000 2.407 54 V HA 0.321 4.346 4.120 -0.160 0.000 0.291 54 V C -0.721 175.463 176.094 0.150 0.000 1.018 54 V CA -0.700 61.658 62.300 0.095 0.000 0.842 54 V CB 1.648 33.529 31.823 0.096 0.000 0.996 54 V HN 0.579 nan 8.190 nan 0.000 0.426 55 D N 4.584 125.089 120.400 0.176 0.000 2.210 55 D HA 0.620 5.164 4.640 -0.160 0.000 0.249 55 D C -0.458 176.004 176.300 0.271 0.000 1.078 55 D CA 0.021 54.206 54.000 0.309 0.000 0.875 55 D CB 1.907 42.896 40.800 0.315 0.000 1.175 55 D HN 0.332 nan 8.370 nan 0.000 0.440 56 L N 2.669 124.119 121.223 0.377 0.000 2.381 56 L HA 0.547 4.791 4.340 -0.160 0.000 0.274 56 L C 0.093 177.170 176.870 0.346 0.000 0.988 56 L CA -0.696 54.318 54.840 0.290 0.000 0.824 56 L CB 1.734 43.967 42.059 0.290 0.000 1.263 56 L HN 0.091 nan 8.230 nan 0.000 0.410 57 R N 1.763 122.381 120.500 0.196 0.000 2.744 57 R HA 0.884 5.128 4.340 -0.160 0.000 0.279 57 R C -0.537 175.834 176.300 0.118 0.000 0.977 57 R CA -0.892 55.306 56.100 0.163 0.000 0.906 57 R CB 2.543 32.844 30.300 0.002 0.000 1.197 57 R HN 0.817 nan 8.270 nan 0.000 0.463 58 G N -0.225 108.657 108.800 0.138 0.000 2.334 58 G HA2 -0.120 3.744 3.960 -0.160 0.000 0.566 58 G HA3 -0.120 3.744 3.960 -0.160 0.000 0.566 58 G C 0.180 175.165 174.900 0.142 0.000 1.413 58 G CA -0.274 44.889 45.100 0.105 0.000 0.993 58 G HN 0.547 nan 8.290 nan 0.000 0.642 59 S N -0.636 115.136 115.700 0.119 0.000 2.507 59 S HA -0.024 4.351 4.470 -0.160 0.000 0.235 59 S C 1.606 176.294 174.600 0.147 0.000 0.988 59 S CA 1.200 59.480 58.200 0.133 0.000 0.944 59 S CB -0.007 63.254 63.200 0.101 0.000 0.762 59 S HN 0.646 nan 8.310 nan 0.000 0.526 60 R N 0.726 121.314 120.500 0.148 0.000 2.388 60 R HA 0.209 4.454 4.340 -0.160 0.000 0.247 60 R C 1.186 177.567 176.300 0.134 0.000 0.931 60 R CA 0.458 56.661 56.100 0.173 0.000 1.082 60 R CB -0.235 30.215 30.300 0.249 0.000 1.135 60 R HN 0.406 nan 8.270 nan 0.000 0.525 61 T N 0.896 115.530 114.554 0.132 0.000 2.708 61 T HA -0.177 4.077 4.350 -0.160 0.000 0.266 61 T C 1.781 176.386 174.700 -0.158 0.000 1.037 61 T CA 1.130 63.274 62.100 0.074 0.000 1.146 61 T CB -0.050 68.938 68.868 0.200 0.000 0.865 61 T HN 0.296 nan 8.240 nan 0.000 0.435 62 R N 0.958 121.397 120.500 -0.102 0.000 2.073 62 R HA -0.122 4.123 4.340 -0.160 0.000 0.234 62 R C 2.529 178.712 176.300 -0.195 0.000 1.134 62 R CA 1.793 57.749 56.100 -0.240 0.000 0.952 62 R CB -0.222 30.132 30.300 0.091 0.000 0.850 62 R HN 0.553 nan 8.270 nan 0.000 0.433 63 E N -0.347 119.816 120.200 -0.061 0.000 2.070 63 E HA -0.257 3.997 4.350 -0.160 0.000 0.197 63 E C 1.785 178.258 176.600 -0.211 0.000 1.004 63 E CA 1.576 57.951 56.400 -0.043 0.000 0.805 63 E CB -0.316 29.446 29.700 0.103 0.000 0.744 63 E HN 0.375 nan 8.360 nan 0.000 0.451 64 F N 1.372 120.980 119.950 -0.571 0.000 2.095 64 F HA -0.151 4.282 4.527 -0.157 0.000 0.298 64 F C 1.895 177.396 175.800 -0.498 0.000 1.104 64 F CA 1.446 58.853 58.000 -0.989 0.000 1.232 64 F CB -0.408 38.092 39.000 -0.834 0.000 0.987 64 F HN 0.022 nan 8.300 nan 0.000 0.475 65 L N 0.015 120.833 121.223 -0.675 0.000 2.156 65 L HA -0.120 4.124 4.340 -0.160 0.000 0.208 65 L C 2.600 179.169 176.870 -0.502 0.000 1.095 65 L CA 0.975 55.367 54.840 -0.746 0.000 0.770 65 L CB -0.552 41.103 42.059 -0.674 0.000 0.914 65 L HN 0.054 nan 8.230 nan 0.000 0.439 66 R N -1.166 119.126 120.500 -0.347 0.000 2.152 66 R HA -0.218 4.026 4.340 -0.160 0.000 0.232 66 R C 2.096 178.359 176.300 -0.062 0.000 1.117 66 R CA 1.483 57.475 56.100 -0.181 0.000 0.981 66 R CB -0.328 29.919 30.300 -0.088 0.000 0.870 66 R HN 0.324 nan 8.270 nan 0.000 0.451 67 Y N 0.587 120.738 120.300 -0.248 0.000 2.347 67 Y HA -0.029 4.427 4.550 -0.156 0.000 0.294 67 Y C 1.902 177.675 175.900 -0.211 0.000 1.117 67 Y CA 0.560 58.574 58.100 -0.143 0.000 1.184 67 Y CB -0.052 38.366 38.460 -0.070 0.000 1.047 67 Y HN -0.074 nan 8.280 nan 0.000 0.546 68 L N 0.177 121.077 121.223 -0.540 0.000 2.072 68 L HA 0.078 4.322 4.340 -0.160 0.000 0.205 68 L C 0.151 176.768 176.870 -0.422 0.000 1.079 68 L CA 1.373 55.843 54.840 -0.617 0.000 0.752 68 L CB -0.354 41.174 42.059 -0.886 0.000 0.906 68 L HN 0.078 nan 8.230 nan 0.000 0.436 69 L N -1.597 119.363 121.223 -0.439 0.000 2.334 69 L HA 0.457 4.701 4.340 -0.160 0.000 0.272 69 L C 1.242 177.673 176.870 -0.732 0.000 1.020 69 L CA -0.059 54.493 54.840 -0.481 0.000 0.812 69 L CB 1.383 43.169 42.059 -0.455 0.000 1.264 69 L HN -0.051 nan 8.230 nan 0.000 0.439 70 A N 1.289 123.560 122.820 -0.914 0.000 2.021 70 A HA -0.005 4.220 4.320 -0.160 0.000 0.216 70 A C 1.058 177.953 177.584 -1.149 0.000 1.163 70 A CA 0.570 51.689 52.037 -1.530 0.000 0.676 70 A CB -0.264 18.121 19.000 -1.026 0.000 0.818 70 A HN 0.761 nan 8.150 nan 0.000 0.453 71 N N 0.381 118.624 118.700 -0.762 0.000 2.327 71 N HA 0.185 4.829 4.740 -0.160 0.000 0.257 71 N C -1.398 173.831 175.510 -0.469 0.000 1.281 71 N CA -0.105 52.602 53.050 -0.573 0.000 0.942 71 N CB 0.661 38.861 38.487 -0.480 0.000 1.199 71 N HN 0.150 nan 8.380 nan 0.000 0.532 72 D N 0.272 120.478 120.400 -0.323 0.000 2.469 72 D HA 0.133 4.677 4.640 -0.160 0.000 0.251 72 D C 0.899 177.090 176.300 -0.182 0.000 1.173 72 D CA -0.583 53.273 54.000 -0.240 0.000 0.882 72 D CB 0.798 41.498 40.800 -0.167 0.000 1.129 72 D HN 0.254 nan 8.370 nan 0.000 0.549 73 V N 2.324 122.130 119.914 -0.180 0.000 3.186 73 V HA -0.023 4.002 4.120 -0.160 0.000 0.270 73 V C 1.894 177.950 176.094 -0.064 0.000 1.149 73 V CA 1.552 63.795 62.300 -0.095 0.000 1.160 73 V CB -1.036 30.738 31.823 -0.081 0.000 0.758 73 V HN 0.483 nan 8.190 nan 0.000 0.516 74 A N 0.471 123.240 122.820 -0.086 0.000 2.067 74 A HA -0.095 4.129 4.320 -0.160 0.000 0.219 74 A C 2.240 179.767 177.584 -0.095 0.000 1.158 74 A CA 1.548 53.541 52.037 -0.074 0.000 0.661 74 A CB -0.511 18.459 19.000 -0.050 0.000 0.801 74 A HN 0.599 nan 8.150 nan 0.000 0.452 75 K N -0.360 119.981 120.400 -0.099 0.000 2.281 75 K HA -0.026 4.198 4.320 -0.160 0.000 0.203 75 K C -0.210 176.314 176.600 -0.126 0.000 1.046 75 K CA 0.438 56.666 56.287 -0.098 0.000 0.938 75 K CB -0.356 32.084 32.500 -0.099 0.000 0.737 75 K HN 0.465 nan 8.250 nan 0.000 0.458 76 L N 2.132 123.253 121.223 -0.170 0.000 2.312 76 L HA 0.079 4.324 4.340 -0.160 0.000 0.287 76 L C 0.955 177.556 176.870 -0.448 0.000 1.091 76 L CA -0.186 54.505 54.840 -0.248 0.000 0.846 76 L CB 0.479 42.416 42.059 -0.204 0.000 1.219 76 L HN 0.126 nan 8.230 nan 0.000 0.439 77 T N -1.853 112.560 114.554 -0.236 0.000 3.043 77 T HA 0.139 4.393 4.350 -0.160 0.000 0.272 77 T C 0.476 175.187 174.700 0.018 0.000 0.990 77 T CA -0.316 61.670 62.100 -0.190 0.000 0.897 77 T CB 0.485 69.309 68.868 -0.074 0.000 1.111 77 T HN 0.275 nan 8.240 nan 0.000 0.529 78 K N 1.828 122.316 120.400 0.146 0.000 2.221 78 K HA 0.506 4.731 4.320 -0.160 0.000 0.258 78 K C -0.424 176.473 176.600 0.495 0.000 0.944 78 K CA -0.473 56.007 56.287 0.321 0.000 0.823 78 K CB 1.844 34.576 32.500 0.387 0.000 1.113 78 K HN 0.075 nan 8.250 nan 0.000 0.431 79 S N 1.402 117.352 115.700 0.417 0.000 2.784 79 S HA 0.068 4.442 4.470 -0.160 0.000 0.322 79 S C 1.078 175.892 174.600 0.357 0.000 1.234 79 S CA 1.789 60.145 58.200 0.259 0.000 1.064 79 S CB -0.333 62.957 63.200 0.150 0.000 0.787 79 S HN 0.918 nan 8.310 nan 0.000 0.506 80 G N 3.292 112.243 108.800 0.250 0.000 2.176 80 G HA2 -0.257 3.607 3.960 -0.160 0.000 0.253 80 G HA3 -0.257 3.607 3.960 -0.160 0.000 0.253 80 G C 0.073 175.123 174.900 0.250 0.000 0.979 80 G CA 0.410 45.731 45.100 0.369 0.000 0.641 80 G HN 0.756 nan 8.290 nan 0.000 0.530 81 K N 1.379 121.804 120.400 0.041 0.000 2.448 81 K HA 0.633 4.857 4.320 -0.160 0.000 0.278 81 K C 0.471 176.941 176.600 -0.217 0.000 1.009 81 K CA 0.846 56.847 56.287 -0.477 0.000 0.995 81 K CB 0.554 32.842 32.500 -0.353 0.000 0.917 81 K HN 0.986 nan 8.250 nan 0.000 0.481 82 A N 3.881 126.560 122.820 -0.234 0.000 2.356 82 A HA 0.759 4.983 4.320 -0.160 0.000 0.323 82 A C -1.450 176.136 177.584 0.003 0.000 1.119 82 A CA -0.827 51.128 52.037 -0.138 0.000 0.790 82 A CB 0.610 19.435 19.000 -0.292 0.000 1.273 82 A HN 0.636 nan 8.150 nan 0.000 0.452 83 L N -1.293 119.911 121.223 -0.033 0.000 2.359 83 L HA 0.786 5.030 4.340 -0.160 0.000 0.256 83 L C -0.721 176.186 176.870 0.062 0.000 1.026 83 L CA -1.002 53.810 54.840 -0.046 0.000 0.828 83 L CB 0.864 42.838 42.059 -0.141 0.000 1.406 83 L HN 0.652 nan 8.230 nan 0.000 0.413 84 Y N 0.240 120.473 120.300 -0.112 0.000 2.320 84 Y HA 0.785 5.255 4.550 -0.133 0.000 0.324 84 Y C -0.053 175.695 175.900 -0.252 0.000 1.190 84 Y CA -0.127 57.926 58.100 -0.078 0.000 1.215 84 Y CB 1.598 40.065 38.460 0.011 0.000 1.221 84 Y HN 0.964 nan 8.280 nan 0.000 0.486 85 S N 2.871 118.150 115.700 -0.701 0.000 2.550 85 S HA 0.716 5.090 4.470 -0.160 0.000 0.270 85 S C -0.719 173.428 174.600 -0.754 0.000 1.145 85 S CA -0.240 57.523 58.200 -0.729 0.000 0.852 85 S CB 0.893 63.801 63.200 -0.488 0.000 1.119 85 S HN 1.233 nan 8.310 nan 0.000 0.465 86 G N 1.622 110.021 108.800 -0.668 0.000 2.477 86 G HA2 0.604 4.468 3.960 -0.160 0.000 0.304 86 G HA3 0.604 4.468 3.960 -0.160 0.000 0.304 86 G C -0.823 173.830 174.900 -0.412 0.000 1.175 86 G CA -0.559 44.254 45.100 -0.477 0.000 0.907 86 G HN 0.715 nan 8.290 nan 0.000 0.509 87 M N 1.869 121.270 119.600 -0.332 0.000 2.093 87 M HA 0.493 4.877 4.480 -0.160 0.000 0.297 87 M C -1.300 174.820 176.300 -0.301 0.000 0.938 87 M CA -0.590 54.531 55.300 -0.299 0.000 0.920 87 M CB 1.002 33.447 32.600 -0.259 0.000 1.517 87 M HN 0.278 nan 8.290 nan 0.000 0.427 88 L N 3.488 124.563 121.223 -0.246 0.000 2.344 88 L HA 0.542 4.787 4.340 -0.160 0.000 0.272 88 L C 0.118 176.828 176.870 -0.266 0.000 1.035 88 L CA -1.155 53.557 54.840 -0.214 0.000 0.807 88 L CB 1.343 43.345 42.059 -0.096 0.000 1.237 88 L HN 0.737 nan 8.230 nan 0.000 0.442 89 N N 0.808 119.328 118.700 -0.299 0.000 2.364 89 N HA 0.208 4.852 4.740 -0.160 0.000 0.264 89 N C 0.636 176.127 175.510 -0.032 0.000 1.263 89 N CA -0.055 52.839 53.050 -0.259 0.000 0.959 89 N CB 0.549 38.851 38.487 -0.308 0.000 1.204 89 N HN 0.644 nan 8.380 nan 0.000 0.550 90 A N -0.568 122.297 122.820 0.075 0.000 2.070 90 A HA -0.091 4.133 4.320 -0.160 0.000 0.220 90 A C 1.581 179.179 177.584 0.024 0.000 1.159 90 A CA 1.339 53.421 52.037 0.075 0.000 0.656 90 A CB -0.947 18.132 19.000 0.131 0.000 0.800 90 A HN 0.655 nan 8.150 nan 0.000 0.453 91 S N -1.500 114.203 115.700 0.004 0.000 2.605 91 S HA 0.371 4.746 4.470 -0.160 0.000 0.217 91 S C 1.388 175.980 174.600 -0.013 0.000 0.958 91 S CA 0.667 58.864 58.200 -0.006 0.000 0.919 91 S CB 0.035 63.229 63.200 -0.011 0.000 0.780 91 S HN 1.548 nan 8.310 nan 0.000 0.507 92 G N 1.320 110.108 108.800 -0.019 0.000 2.159 92 G HA2 -0.198 3.666 3.960 -0.160 0.000 0.256 92 G HA3 -0.198 3.666 3.960 -0.160 0.000 0.256 92 G C 0.367 175.247 174.900 -0.032 0.000 0.977 92 G CA -0.195 44.897 45.100 -0.013 0.000 0.652 92 G HN 0.812 nan 8.290 nan 0.000 0.531 93 G N -1.040 107.729 108.800 -0.051 0.000 2.572 93 G HA2 0.569 4.434 3.960 -0.160 0.000 0.261 93 G HA3 0.569 4.434 3.960 -0.160 0.000 0.261 93 G C 0.131 174.981 174.900 -0.083 0.000 1.197 93 G CA 0.155 45.221 45.100 -0.056 0.000 0.870 93 G HN 0.945 nan 8.290 nan 0.000 0.548 94 V N 1.851 121.739 119.914 -0.043 0.000 2.406 94 V HA 0.149 4.174 4.120 -0.160 0.000 0.272 94 V C 1.175 177.290 176.094 0.035 0.000 1.043 94 V CA -0.222 62.068 62.300 -0.017 0.000 0.915 94 V CB 1.046 32.911 31.823 0.070 0.000 0.988 94 V HN 0.677 nan 8.190 nan 0.000 0.466 95 I N 1.996 122.446 120.570 -0.200 0.000 2.277 95 I HA 0.091 4.166 4.170 -0.160 0.000 0.243 95 I C 0.698 176.484 176.117 -0.553 0.000 1.094 95 I CA 1.249 62.334 61.300 -0.358 0.000 1.393 95 I CB 0.237 37.850 38.000 -0.646 0.000 1.078 95 I HN 0.627 nan 8.210 nan 0.000 0.417 96 D N -0.606 119.496 120.400 -0.498 0.000 2.653 96 D HA 0.172 4.716 4.640 -0.160 0.000 0.258 96 D C -1.909 174.210 176.300 -0.302 0.000 1.252 96 D CA -0.525 53.089 54.000 -0.644 0.000 0.777 96 D CB 1.718 42.186 40.800 -0.553 0.000 1.339 96 D HN 0.022 nan 8.370 nan 0.000 0.422 97 D N 0.373 120.664 120.400 -0.182 0.000 2.272 97 D HA 0.688 5.232 4.640 -0.160 0.000 0.247 97 D C -0.230 176.011 176.300 -0.099 0.000 0.990 97 D CA -0.481 53.427 54.000 -0.153 0.000 0.931 97 D CB 1.598 42.406 40.800 0.014 0.000 1.195 97 D HN 0.397 nan 8.370 nan 0.000 0.477 98 L N -3.186 117.984 121.223 -0.087 0.000 2.999 98 L HA 0.601 4.846 4.340 -0.160 0.000 0.274 98 L C -1.475 175.417 176.870 0.037 0.000 1.044 98 L CA -1.054 53.768 54.840 -0.030 0.000 0.943 98 L CB 1.068 43.068 42.059 -0.099 0.000 1.522 98 L HN 0.432 nan 8.230 nan 0.000 0.400 99 I N 1.313 121.899 120.570 0.026 0.000 2.509 99 I HA 0.753 4.828 4.170 -0.160 0.000 0.293 99 I C -0.959 175.072 176.117 -0.143 0.000 1.020 99 I CA -1.185 60.089 61.300 -0.042 0.000 1.088 99 I CB 2.134 40.077 38.000 -0.094 0.000 1.267 99 I HN 0.571 nan 8.210 nan 0.000 0.430 100 V N 7.136 126.917 119.914 -0.221 0.000 2.604 100 V HA 0.558 4.582 4.120 -0.160 0.000 0.305 100 V C -1.656 174.294 176.094 -0.239 0.000 1.043 100 V CA -0.266 61.962 62.300 -0.119 0.000 0.888 100 V CB 1.991 33.790 31.823 -0.041 0.000 0.995 100 V HN 0.535 nan 8.190 nan 0.000 0.429 101 Y N 5.582 125.818 120.300 -0.107 0.000 2.409 101 Y HA 0.560 5.013 4.550 -0.160 0.000 0.343 101 Y C -0.578 174.936 175.900 -0.644 0.000 0.973 101 Y CA -0.768 57.135 58.100 -0.329 0.000 1.064 101 Y CB 1.747 39.978 38.460 -0.383 0.000 1.207 101 Y HN 0.753 nan 8.280 nan 0.000 0.452 102 Y N 2.876 122.785 120.300 -0.652 0.000 2.330 102 Y HA 0.483 4.935 4.550 -0.163 0.000 0.336 102 Y C -0.954 174.424 175.900 -0.869 0.000 1.036 102 Y CA -1.226 56.253 58.100 -1.036 0.000 1.125 102 Y CB 0.502 38.559 38.460 -0.671 0.000 1.194 102 Y HN 0.576 nan 8.280 nan 0.000 0.469 103 F N 1.352 120.581 119.950 -1.201 0.000 2.536 103 F HA 0.276 4.707 4.527 -0.159 0.000 0.278 103 F C 0.872 176.075 175.800 -0.995 0.000 0.945 103 F CA 0.771 58.221 58.000 -0.916 0.000 1.244 103 F CB -0.194 38.316 39.000 -0.817 0.000 1.118 103 F HN 0.491 nan 8.300 nan 0.000 0.725 104 T N -2.885 111.305 114.554 -0.607 0.000 2.864 104 T HA 0.318 4.572 4.350 -0.160 0.000 0.299 104 T C 0.512 175.178 174.700 -0.057 0.000 1.166 104 T CA -0.470 61.473 62.100 -0.262 0.000 1.007 104 T CB 2.239 71.135 68.868 0.047 0.000 1.219 104 T HN -0.013 nan 8.240 nan 0.000 0.506 105 E N 0.462 120.788 120.200 0.210 0.000 2.253 105 E HA -0.196 4.059 4.350 -0.160 0.000 0.202 105 E C 0.637 177.484 176.600 0.412 0.000 1.014 105 E CA 1.998 58.623 56.400 0.374 0.000 0.823 105 E CB -0.291 29.571 29.700 0.270 0.000 0.736 105 E HN 0.661 nan 8.360 nan 0.000 0.478 106 D N -1.350 119.244 120.400 0.322 0.000 2.462 106 D HA 0.124 4.668 4.640 -0.160 0.000 0.221 106 D C -1.007 175.557 176.300 0.441 0.000 1.173 106 D CA -0.056 54.148 54.000 0.341 0.000 0.831 106 D CB 0.255 41.183 40.800 0.214 0.000 1.001 106 D HN 0.059 nan 8.370 nan 0.000 0.499 107 F N 1.301 121.405 119.950 0.257 0.000 2.831 107 F HA 0.412 4.845 4.527 -0.157 0.000 0.346 107 F C -2.012 173.887 175.800 0.166 0.000 1.224 107 F CA -1.475 56.669 58.000 0.240 0.000 1.048 107 F CB 0.231 39.331 39.000 0.167 0.000 1.339 107 F HN -0.344 nan 8.300 nan 0.000 0.514 108 F N 4.318 124.414 119.950 0.243 0.000 2.611 108 F HA 0.704 5.132 4.527 -0.165 0.000 0.324 108 F C -0.271 175.511 175.800 -0.028 0.000 1.061 108 F CA -0.938 57.005 58.000 -0.094 0.000 0.954 108 F CB 2.068 41.078 39.000 0.017 0.000 1.301 108 F HN 0.443 nan 8.300 nan 0.000 0.482 109 R N 2.035 122.557 120.500 0.037 0.000 2.628 109 R HA 0.781 5.026 4.340 -0.160 0.000 0.288 109 R C -2.212 174.210 176.300 0.204 0.000 0.980 109 R CA -0.547 55.641 56.100 0.147 0.000 0.891 109 R CB 1.515 31.856 30.300 0.069 0.000 1.188 109 R HN 0.763 nan 8.270 nan 0.000 0.450 110 L N 3.403 124.729 121.223 0.171 0.000 2.334 110 L HA 0.660 4.904 4.340 -0.160 0.000 0.273 110 L C -0.747 176.205 176.870 0.137 0.000 1.013 110 L CA -1.349 53.570 54.840 0.132 0.000 0.816 110 L CB 2.164 44.263 42.059 0.066 0.000 1.278 110 L HN 0.324 nan 8.230 nan 0.000 0.431 111 V N 2.729 122.724 119.914 0.135 0.000 2.483 111 V HA 0.508 4.533 4.120 -0.160 0.000 0.297 111 V C -0.114 175.990 176.094 0.017 0.000 1.027 111 V CA -0.611 61.749 62.300 0.101 0.000 0.855 111 V CB 2.150 34.093 31.823 0.200 0.000 0.995 111 V HN 0.562 nan 8.190 nan 0.000 0.424 112 V N 2.333 122.225 119.914 -0.037 0.000 3.103 112 V HA 0.708 4.733 4.120 -0.160 0.000 0.318 112 V C 0.109 176.115 176.094 -0.147 0.000 1.114 112 V CA -1.018 61.225 62.300 -0.095 0.000 1.020 112 V CB 2.088 33.847 31.823 -0.106 0.000 1.085 112 V HN 0.708 nan 8.190 nan 0.000 0.446 113 N N 1.232 119.822 118.700 -0.183 0.000 2.371 113 N HA 0.113 4.758 4.740 -0.160 0.000 0.243 113 N C 1.415 176.772 175.510 -0.254 0.000 1.287 113 N CA 0.686 53.610 53.050 -0.211 0.000 0.911 113 N CB 1.365 39.746 38.487 -0.177 0.000 1.142 113 N HN 1.013 nan 8.380 nan 0.000 0.451 114 S N -0.208 115.313 115.700 -0.299 0.000 2.388 114 S HA -0.010 4.364 4.470 -0.160 0.000 0.223 114 S C 1.806 176.211 174.600 -0.325 0.000 1.034 114 S CA 0.618 58.615 58.200 -0.339 0.000 0.963 114 S CB -0.285 62.712 63.200 -0.338 0.000 0.827 114 S HN 0.615 nan 8.310 nan 0.000 0.481 115 A N 1.988 124.548 122.820 -0.432 0.000 2.070 115 A HA 0.022 4.246 4.320 -0.160 0.000 0.220 115 A C 2.221 179.623 177.584 -0.303 0.000 1.159 115 A CA 1.722 53.417 52.037 -0.571 0.000 0.656 115 A CB -1.141 17.232 19.000 -1.044 0.000 0.800 115 A HN 0.761 nan 8.150 nan 0.000 0.453 116 T N -3.488 110.909 114.554 -0.261 0.000 3.134 116 T HA 0.194 4.448 4.350 -0.160 0.000 0.260 116 T C 1.446 176.043 174.700 -0.171 0.000 1.027 116 T CA 0.239 62.200 62.100 -0.231 0.000 0.913 116 T CB 0.029 68.677 68.868 -0.367 0.000 1.046 116 T HN 0.508 nan 8.240 nan 0.000 0.553 117 R N 1.568 121.979 120.500 -0.149 0.000 2.083 117 R HA -0.144 4.100 4.340 -0.160 0.000 0.237 117 R C 1.845 178.118 176.300 -0.046 0.000 1.137 117 R CA 1.664 57.705 56.100 -0.098 0.000 0.951 117 R CB -0.093 30.155 30.300 -0.087 0.000 0.851 117 R HN 0.269 nan 8.270 nan 0.000 0.434 118 E N 0.682 120.862 120.200 -0.033 0.000 2.051 118 E HA -0.159 4.096 4.350 -0.160 0.000 0.189 118 E C 1.840 178.453 176.600 0.021 0.000 0.979 118 E CA 0.952 57.356 56.400 0.006 0.000 0.803 118 E CB -0.239 29.469 29.700 0.014 0.000 0.761 118 E HN 0.371 nan 8.360 nan 0.000 0.451 119 K N 0.948 121.349 120.400 0.001 0.000 2.063 119 K HA -0.198 4.026 4.320 -0.160 0.000 0.208 119 K C 1.338 177.974 176.600 0.060 0.000 1.048 119 K CA 1.820 58.120 56.287 0.021 0.000 0.928 119 K CB 0.052 32.532 32.500 -0.034 0.000 0.713 119 K HN -0.091 nan 8.250 nan 0.000 0.442 120 D N 0.771 121.174 120.400 0.004 0.000 2.123 120 D HA -0.095 4.450 4.640 -0.160 0.000 0.200 120 D C 2.005 178.384 176.300 0.132 0.000 0.976 120 D CA 0.853 54.879 54.000 0.043 0.000 0.831 120 D CB -0.117 40.655 40.800 -0.047 0.000 0.974 120 D HN 0.213 nan 8.370 nan 0.000 0.469 121 L N 0.503 121.774 121.223 0.081 0.000 2.083 121 L HA -0.144 4.100 4.340 -0.160 0.000 0.209 121 L C 2.321 179.259 176.870 0.112 0.000 1.083 121 L CA 0.906 55.798 54.840 0.086 0.000 0.752 121 L CB -0.216 41.874 42.059 0.053 0.000 0.899 121 L HN -0.034 nan 8.230 nan 0.000 0.433 122 S N -1.383 114.393 115.700 0.128 0.000 2.395 122 S HA -0.164 4.211 4.470 -0.160 0.000 0.225 122 S C 1.582 176.292 174.600 0.184 0.000 1.027 122 S CA 0.640 58.915 58.200 0.126 0.000 0.965 122 S CB -0.308 62.962 63.200 0.117 0.000 0.812 122 S HN 0.523 nan 8.310 nan 0.000 0.482 123 W N 2.185 123.529 121.300 0.075 0.000 2.358 123 W HA -0.087 4.479 4.660 -0.156 0.000 0.303 123 W C 1.621 178.302 176.519 0.270 0.000 1.208 123 W CA 1.017 58.463 57.345 0.168 0.000 1.274 123 W CB -0.319 29.201 29.460 0.099 0.000 1.138 123 W HN 0.257 nan 8.180 nan 0.000 0.515 124 I N 0.935 121.686 120.570 0.302 0.000 2.202 124 I HA -0.325 3.750 4.170 -0.160 0.000 0.242 124 I C 2.660 178.869 176.117 0.153 0.000 1.091 124 I CA 2.089 63.555 61.300 0.276 0.000 1.368 124 I CB -0.814 37.334 38.000 0.246 0.000 1.058 124 I HN -0.071 nan 8.210 nan 0.000 0.410 125 T N -1.605 112.993 114.554 0.074 0.000 2.867 125 T HA -0.244 4.010 4.350 -0.160 0.000 0.268 125 T C 1.796 176.457 174.700 -0.065 0.000 1.057 125 T CA 1.145 63.242 62.100 -0.005 0.000 1.136 125 T CB -0.428 68.439 68.868 -0.000 0.000 0.874 125 T HN 0.400 nan 8.240 nan 0.000 0.466 126 Q N 0.509 120.248 119.800 -0.101 0.000 2.030 126 Q HA -0.237 4.008 4.340 -0.160 0.000 0.204 126 Q C 2.200 177.991 176.000 -0.347 0.000 0.986 126 Q CA 1.782 57.422 55.803 -0.272 0.000 0.843 126 Q CB -0.260 28.227 28.738 -0.419 0.000 0.904 126 Q HN 0.745 nan 8.270 nan 0.000 0.420 127 H N -1.192 117.798 119.070 -0.133 0.000 2.544 127 H HA 0.138 4.598 4.556 -0.159 0.000 0.269 127 H C 1.740 177.172 175.328 0.173 0.000 0.970 127 H CA 0.738 56.824 56.048 0.064 0.000 1.219 127 H CB 0.335 30.146 29.762 0.083 0.000 1.421 127 H HN 0.409 nan 8.280 nan 0.000 0.555 128 A N 1.138 123.878 122.820 -0.132 0.000 1.970 128 A HA -0.125 4.099 4.320 -0.160 0.000 0.216 128 A C 2.268 179.696 177.584 -0.261 0.000 1.170 128 A CA 1.041 52.596 52.037 -0.804 0.000 0.645 128 A CB -0.209 18.271 19.000 -0.867 0.000 0.816 128 A HN 0.380 nan 8.150 nan 0.000 0.447 129 E N 0.176 120.288 120.200 -0.146 0.000 2.065 129 E HA -0.192 4.063 4.350 -0.160 0.000 0.201 129 E C -0.677 175.857 176.600 -0.110 0.000 1.016 129 E CA 1.809 58.140 56.400 -0.115 0.000 0.818 129 E CB -0.562 29.073 29.700 -0.107 0.000 0.749 129 E HN 0.511 nan 8.360 nan 0.000 0.453 130 P HA -0.106 nan 4.420 nan 0.000 0.230 130 P C 0.462 177.545 177.300 -0.362 0.000 1.158 130 P CA 0.965 63.911 63.100 -0.256 0.000 0.769 130 P CB -0.136 31.358 31.700 -0.344 0.000 0.807 131 F N -0.012 119.854 119.950 -0.139 0.000 2.811 131 F HA 0.313 4.746 4.527 -0.156 0.000 0.301 131 F C 1.753 177.483 175.800 -0.117 0.000 1.151 131 F CA 0.656 58.586 58.000 -0.117 0.000 1.412 131 F CB -0.905 38.016 39.000 -0.132 0.000 1.113 131 F HN -0.018 nan 8.300 nan 0.000 0.579 132 G N 1.572 110.365 108.800 -0.011 0.000 2.323 132 G HA2 -0.278 3.586 3.960 -0.160 0.000 0.292 132 G HA3 -0.278 3.586 3.960 -0.160 0.000 0.292 132 G C 0.041 174.927 174.900 -0.023 0.000 1.040 132 G CA -0.285 44.800 45.100 -0.026 0.000 0.942 132 G HN 0.130 nan 8.290 nan 0.000 0.506 133 I N 0.269 120.797 120.570 -0.070 0.000 2.428 133 I HA 0.247 4.321 4.170 -0.160 0.000 0.289 133 I C 0.876 176.967 176.117 -0.044 0.000 1.019 133 I CA -1.097 60.164 61.300 -0.065 0.000 1.351 133 I CB 1.394 39.280 38.000 -0.190 0.000 1.412 133 I HN 0.355 nan 8.210 nan 0.000 0.513 134 E N 6.546 126.741 120.200 -0.008 0.000 2.129 134 E HA 0.272 4.527 4.350 -0.160 0.000 0.283 134 E C -0.965 175.641 176.600 0.010 0.000 1.080 134 E CA -0.358 56.037 56.400 -0.008 0.000 0.867 134 E CB 0.443 30.136 29.700 -0.012 0.000 1.056 134 E HN 0.393 nan 8.360 nan 0.000 0.404 135 I N 4.241 124.813 120.570 0.004 0.000 2.312 135 I HA 0.168 4.242 4.170 -0.160 0.000 0.290 135 I C -0.210 175.925 176.117 0.031 0.000 1.008 135 I CA -0.288 61.030 61.300 0.029 0.000 1.226 135 I CB 1.868 39.879 38.000 0.018 0.000 1.371 135 I HN 0.330 nan 8.210 nan 0.000 0.468 136 T N 5.714 120.298 114.554 0.049 0.000 2.786 136 T HA 0.376 4.630 4.350 -0.160 0.000 0.283 136 T C -0.145 174.585 174.700 0.050 0.000 0.992 136 T CA -0.487 61.635 62.100 0.037 0.000 0.954 136 T CB 1.591 70.472 68.868 0.023 0.000 0.934 136 T HN 0.132 nan 8.240 nan 0.000 0.440 137 V N 5.344 125.283 119.914 0.041 0.000 2.389 137 V HA 0.259 4.283 4.120 -0.160 0.000 0.264 137 V C 0.799 176.918 176.094 0.042 0.000 1.049 137 V CA -0.652 61.675 62.300 0.045 0.000 0.932 137 V CB 0.321 32.170 31.823 0.044 0.000 1.011 137 V HN 0.666 nan 8.190 nan 0.000 0.475 138 R N 3.190 123.715 120.500 0.041 0.000 4.496 138 R HA 0.160 4.405 4.340 -0.160 0.000 0.211 138 R C 0.221 176.552 176.300 0.051 0.000 1.738 138 R CA -0.196 55.925 56.100 0.035 0.000 1.528 138 R CB -0.265 30.046 30.300 0.018 0.000 1.414 138 R HN 0.615 nan 8.270 nan 0.000 0.812 139 D N 0.790 121.230 120.400 0.065 0.000 2.371 139 D HA -0.120 4.424 4.640 -0.160 0.000 0.221 139 D C 1.150 177.505 176.300 0.092 0.000 0.986 139 D CA 0.837 54.896 54.000 0.098 0.000 0.899 139 D CB 0.236 41.101 40.800 0.108 0.000 0.902 139 D HN 0.461 nan 8.370 nan 0.000 0.530 140 D N 0.017 120.454 120.400 0.061 0.000 2.348 140 D HA -0.112 4.433 4.640 -0.160 0.000 0.216 140 D C 0.636 176.968 176.300 0.054 0.000 0.970 140 D CA 0.204 54.234 54.000 0.050 0.000 0.889 140 D CB 0.249 41.066 40.800 0.028 0.000 0.912 140 D HN 0.214 nan 8.370 nan 0.000 0.524 141 L N 0.624 121.884 121.223 0.061 0.000 2.325 141 L HA 0.323 4.567 4.340 -0.160 0.000 0.278 141 L C 0.317 177.251 176.870 0.105 0.000 1.023 141 L CA -0.687 54.190 54.840 0.061 0.000 0.811 141 L CB 2.064 44.141 42.059 0.030 0.000 1.249 141 L HN -0.195 nan 8.230 nan 0.000 0.431 142 S N 2.328 118.096 115.700 0.112 0.000 2.745 142 S HA 0.753 5.127 4.470 -0.160 0.000 0.292 142 S C -0.594 174.097 174.600 0.151 0.000 1.133 142 S CA -0.626 57.670 58.200 0.161 0.000 0.998 142 S CB 1.752 65.050 63.200 0.164 0.000 1.087 142 S HN 0.581 nan 8.310 nan 0.000 0.551 143 M N 1.903 121.626 119.600 0.204 0.000 2.365 143 M HA 0.524 4.908 4.480 -0.160 0.000 0.287 143 M C -2.318 174.156 176.300 0.289 0.000 1.154 143 M CA -0.258 55.165 55.300 0.205 0.000 0.941 143 M CB 1.171 33.879 32.600 0.179 0.000 1.704 143 M HN 0.573 nan 8.290 nan 0.000 0.479 144 I N 3.327 124.076 120.570 0.298 0.000 2.436 144 I HA 0.631 4.706 4.170 -0.160 0.000 0.289 144 I C -0.271 176.056 176.117 0.350 0.000 1.010 144 I CA -0.811 60.730 61.300 0.402 0.000 1.098 144 I CB 2.114 40.395 38.000 0.468 0.000 1.266 144 I HN 0.773 nan 8.210 nan 0.000 0.434 145 A N 6.664 129.724 122.820 0.400 0.000 2.260 145 A HA 0.723 4.947 4.320 -0.160 0.000 0.308 145 A C -0.538 177.271 177.584 0.375 0.000 1.254 145 A CA -0.429 51.826 52.037 0.362 0.000 0.874 145 A CB 0.649 19.865 19.000 0.360 0.000 1.153 145 A HN 0.461 nan 8.150 nan 0.000 0.527 146 V N 4.092 124.175 119.914 0.282 0.000 2.384 146 V HA 0.490 4.514 4.120 -0.160 0.000 0.287 146 V C -0.512 175.668 176.094 0.144 0.000 1.020 146 V CA -0.545 61.868 62.300 0.190 0.000 0.850 146 V CB 1.112 33.038 31.823 0.171 0.000 0.987 146 V HN 0.913 nan 8.190 nan 0.000 0.436 147 Q N 2.681 122.559 119.800 0.131 0.000 2.331 147 Q HA 0.799 5.043 4.340 -0.160 0.000 0.272 147 Q C -0.033 175.989 176.000 0.037 0.000 1.062 147 Q CA -0.300 55.568 55.803 0.107 0.000 0.806 147 Q CB 2.869 31.741 28.738 0.224 0.000 1.312 147 Q HN 1.142 nan 8.270 nan 0.000 0.431 148 G N 1.904 110.695 108.800 -0.015 0.000 2.326 148 G HA2 0.013 3.877 3.960 -0.160 0.000 0.413 148 G HA3 0.013 3.877 3.960 -0.160 0.000 0.413 148 G C -2.600 172.258 174.900 -0.070 0.000 1.444 148 G CA -0.763 44.309 45.100 -0.048 0.000 1.002 148 G HN 0.307 nan 8.290 nan 0.000 0.649 149 P HA -0.026 nan 4.420 nan 0.000 0.222 149 P C 0.860 178.113 177.300 -0.079 0.000 1.147 149 P CA 1.029 64.085 63.100 -0.073 0.000 0.790 149 P CB 0.117 31.777 31.700 -0.066 0.000 0.780 150 N N -0.883 117.768 118.700 -0.082 0.000 2.238 150 N HA 0.173 4.818 4.740 -0.160 0.000 0.222 150 N C 1.341 176.794 175.510 -0.096 0.000 1.133 150 N CA 0.140 53.139 53.050 -0.084 0.000 0.854 150 N CB 0.020 38.461 38.487 -0.077 0.000 1.041 150 N HN 0.061 nan 8.380 nan 0.000 0.510 151 A N 1.033 123.791 122.820 -0.103 0.000 1.873 151 A HA -0.138 4.087 4.320 -0.160 0.000 0.215 151 A C 2.142 179.651 177.584 -0.125 0.000 1.186 151 A CA 1.085 53.062 52.037 -0.099 0.000 0.616 151 A CB -0.305 18.651 19.000 -0.074 0.000 0.823 151 A HN 0.215 nan 8.150 nan 0.000 0.442 152 Q N -0.601 119.061 119.800 -0.230 0.000 2.084 152 Q HA -0.135 4.109 4.340 -0.160 0.000 0.202 152 Q C 2.447 178.404 176.000 -0.072 0.000 0.978 152 Q CA 1.444 57.062 55.803 -0.308 0.000 0.844 152 Q CB -0.391 28.061 28.738 -0.477 0.000 0.898 152 Q HN 0.684 nan 8.270 nan 0.000 0.426 153 A N 1.527 124.296 122.820 -0.085 0.000 1.877 153 A HA -0.236 3.988 4.320 -0.160 0.000 0.216 153 A C 1.928 179.450 177.584 -0.103 0.000 1.186 153 A CA 1.661 53.656 52.037 -0.070 0.000 0.620 153 A CB -0.349 18.613 19.000 -0.064 0.000 0.822 153 A HN 0.204 nan 8.150 nan 0.000 0.443 154 K N -0.225 120.109 120.400 -0.109 0.000 2.032 154 K HA -0.089 4.136 4.320 -0.160 0.000 0.209 154 K C 2.347 178.839 176.600 -0.181 0.000 1.048 154 K CA 1.226 57.432 56.287 -0.134 0.000 0.927 154 K CB -0.422 32.002 32.500 -0.127 0.000 0.712 154 K HN 0.427 nan 8.250 nan 0.000 0.441 155 A N 1.744 124.477 122.820 -0.145 0.000 1.917 155 A HA -0.176 4.048 4.320 -0.160 0.000 0.219 155 A C 2.390 179.559 177.584 -0.691 0.000 1.182 155 A CA 2.037 53.949 52.037 -0.209 0.000 0.633 155 A CB -0.825 18.267 19.000 0.153 0.000 0.819 155 A HN 0.370 nan 8.150 nan 0.000 0.448 156 A N -0.363 122.062 122.820 -0.659 0.000 2.121 156 A HA -0.017 4.208 4.320 -0.160 0.000 0.218 156 A C 2.243 179.549 177.584 -0.464 0.000 1.154 156 A CA 2.112 53.611 52.037 -0.897 0.000 0.679 156 A CB -1.274 17.578 19.000 -0.247 0.000 0.795 156 A HN 0.835 nan 8.150 nan 0.000 0.458 157 T N -1.820 112.544 114.554 -0.315 0.000 2.962 157 T HA -0.010 4.244 4.350 -0.160 0.000 0.270 157 T C 1.503 176.097 174.700 -0.177 0.000 1.088 157 T CA 1.311 63.298 62.100 -0.188 0.000 1.127 157 T CB -0.481 68.295 68.868 -0.153 0.000 0.883 157 T HN 0.380 nan 8.240 nan 0.000 0.493 158 L N -0.780 120.285 121.223 -0.263 0.000 2.509 158 L HA 0.343 4.587 4.340 -0.160 0.000 0.222 158 L C 0.178 177.134 176.870 0.144 0.000 1.123 158 L CA -0.309 54.456 54.840 -0.125 0.000 0.856 158 L CB -0.351 41.539 42.059 -0.281 0.000 0.985 158 L HN 0.160 nan 8.230 nan 0.000 0.456 159 F N 1.834 121.815 119.950 0.050 0.000 2.412 159 F HA 0.155 4.585 4.527 -0.163 0.000 0.348 159 F C 0.974 176.790 175.800 0.027 0.000 1.102 159 F CA -1.998 56.031 58.000 0.049 0.000 1.196 159 F CB -0.139 38.873 39.000 0.021 0.000 1.144 159 F HN 0.111 nan 8.300 nan 0.000 0.541 160 N N 0.828 119.656 118.700 0.214 0.000 2.285 160 N HA 0.004 4.649 4.740 -0.160 0.000 0.262 160 N C 0.440 176.007 175.510 0.096 0.000 1.299 160 N CA -0.197 52.921 53.050 0.113 0.000 0.930 160 N CB 0.233 38.762 38.487 0.069 0.000 1.157 160 N HN 0.380 nan 8.380 nan 0.000 0.532 161 D N -0.798 119.636 120.400 0.057 0.000 2.117 161 D HA -0.095 4.449 4.640 -0.160 0.000 0.197 161 D C 1.809 178.123 176.300 0.023 0.000 0.987 161 D CA 2.090 56.115 54.000 0.042 0.000 0.829 161 D CB -0.763 40.053 40.800 0.026 0.000 0.961 161 D HN 0.677 nan 8.370 nan 0.000 0.460 162 A N 0.572 123.394 122.820 0.004 0.000 1.877 162 A HA -0.256 3.968 4.320 -0.160 0.000 0.216 162 A C 2.137 179.687 177.584 -0.056 0.000 1.186 162 A CA 1.709 53.732 52.037 -0.024 0.000 0.620 162 A CB -0.737 18.244 19.000 -0.032 0.000 0.822 162 A HN 0.215 nan 8.150 nan 0.000 0.443 163 Q N -0.846 118.907 119.800 -0.078 0.000 2.096 163 Q HA -0.167 4.078 4.340 -0.160 0.000 0.204 163 Q C 2.408 178.325 176.000 -0.138 0.000 0.982 163 Q CA 1.684 57.360 55.803 -0.212 0.000 0.850 163 Q CB -0.170 28.383 28.738 -0.310 0.000 0.901 163 Q HN 0.600 nan 8.270 nan 0.000 0.422 164 R N 0.003 120.536 120.500 0.055 0.000 2.081 164 R HA -0.132 4.112 4.340 -0.160 0.000 0.235 164 R C 2.378 178.709 176.300 0.051 0.000 1.131 164 R CA 1.057 57.239 56.100 0.138 0.000 0.960 164 R CB -0.079 30.316 30.300 0.159 0.000 0.856 164 R HN 0.310 nan 8.270 nan 0.000 0.436 165 Q N 0.153 119.961 119.800 0.013 0.000 2.061 165 Q HA -0.165 4.080 4.340 -0.160 0.000 0.204 165 Q C 2.184 178.166 176.000 -0.031 0.000 0.984 165 Q CA 1.887 57.687 55.803 -0.006 0.000 0.846 165 Q CB -0.326 28.404 28.738 -0.012 0.000 0.902 165 Q HN 0.344 nan 8.270 nan 0.000 0.421 166 A N 0.544 123.325 122.820 -0.066 0.000 1.948 166 A HA -0.159 4.065 4.320 -0.160 0.000 0.220 166 A C 2.062 179.590 177.584 -0.093 0.000 1.177 166 A CA 2.104 54.085 52.037 -0.094 0.000 0.636 166 A CB -0.534 18.378 19.000 -0.146 0.000 0.815 166 A HN 0.332 nan 8.150 nan 0.000 0.449 167 V N -2.207 117.661 119.914 -0.076 0.000 3.621 167 V HA 0.267 4.292 4.120 -0.160 0.000 0.285 167 V C 0.388 176.511 176.094 0.048 0.000 1.346 167 V CA 0.560 62.845 62.300 -0.025 0.000 1.104 167 V CB -0.561 31.237 31.823 -0.041 0.000 0.913 167 V HN 0.415 nan 8.190 nan 0.000 0.432 168 E N 1.954 122.170 120.200 0.027 0.000 2.324 168 E HA 0.467 4.721 4.350 -0.160 0.000 0.271 168 E C 1.224 177.833 176.600 0.015 0.000 1.028 168 E CA 0.983 57.408 56.400 0.043 0.000 0.890 168 E CB 0.319 30.036 29.700 0.028 0.000 1.004 168 E HN 0.801 nan 8.360 nan 0.000 0.431 169 G N 4.143 112.960 108.800 0.028 0.000 2.179 169 G HA2 -0.347 3.518 3.960 -0.160 0.000 0.260 169 G HA3 -0.347 3.518 3.960 -0.160 0.000 0.260 169 G C 0.342 175.233 174.900 -0.015 0.000 0.977 169 G CA 0.237 45.339 45.100 0.003 0.000 0.641 169 G HN 0.600 nan 8.290 nan 0.000 0.533 170 M N 1.509 121.113 119.600 0.007 0.000 2.268 170 M HA 0.328 4.712 4.480 -0.160 0.000 0.349 170 M C 0.786 177.114 176.300 0.048 0.000 1.485 170 M CA 0.072 55.355 55.300 -0.028 0.000 1.094 170 M CB 0.298 32.926 32.600 0.046 0.000 1.843 170 M HN -0.013 nan 8.290 nan 0.000 0.460 171 K N 5.432 125.849 120.400 0.029 0.000 2.149 171 K HA 0.367 4.592 4.320 -0.160 0.000 0.245 171 K C -2.446 174.360 176.600 0.342 0.000 1.024 171 K CA -1.445 54.951 56.287 0.180 0.000 0.899 171 K CB -0.199 32.433 32.500 0.219 0.000 1.038 171 K HN 0.390 nan 8.250 nan 0.000 0.496 172 P HA -0.019 nan 4.420 nan 0.000 0.267 172 P C -0.597 176.980 177.300 0.462 0.000 1.200 172 P CA 0.144 63.438 63.100 0.323 0.000 0.772 172 P CB 0.082 31.955 31.700 0.287 0.000 0.855 173 F N -0.851 119.185 119.950 0.142 0.000 2.905 173 F HA -0.195 4.213 4.527 -0.198 0.000 0.291 173 F C -0.303 175.434 175.800 -0.105 0.000 1.002 173 F CA 0.934 58.947 58.000 0.022 0.000 0.978 173 F CB -1.936 37.022 39.000 -0.071 0.000 1.036 173 F HN 0.148 nan 8.300 nan 0.000 0.820 174 F N -0.391 119.669 119.950 0.184 0.000 2.599 174 F HA 0.773 5.207 4.527 -0.156 0.000 0.311 174 F C 0.546 176.448 175.800 0.171 0.000 1.076 174 F CA -0.661 57.451 58.000 0.187 0.000 0.937 174 F CB 2.220 41.300 39.000 0.134 0.000 1.282 174 F HN 0.004 nan 8.300 nan 0.000 0.460 175 G N 0.783 109.822 108.800 0.398 0.000 2.620 175 G HA2 0.611 4.475 3.960 -0.160 0.000 0.301 175 G HA3 0.611 4.475 3.960 -0.160 0.000 0.301 175 G C -2.339 172.614 174.900 0.089 0.000 1.347 175 G CA -0.941 44.176 45.100 0.029 0.000 0.971 175 G HN 0.685 nan 8.290 nan 0.000 0.488 176 V N 1.102 120.848 119.914 -0.281 0.000 2.733 176 V HA 0.630 4.654 4.120 -0.160 0.000 0.306 176 V C -1.084 174.914 176.094 -0.161 0.000 1.084 176 V CA -0.827 61.412 62.300 -0.102 0.000 0.905 176 V CB 2.061 33.821 31.823 -0.105 0.000 1.010 176 V HN 0.850 nan 8.190 nan 0.000 0.424 177 Q N 4.539 124.301 119.800 -0.063 0.000 2.295 177 Q HA 0.728 4.972 4.340 -0.160 0.000 0.259 177 Q C -0.382 175.545 176.000 -0.122 0.000 0.976 177 Q CA 0.570 56.338 55.803 -0.059 0.000 0.923 177 Q CB 1.427 30.092 28.738 -0.122 0.000 1.185 177 Q HN 1.101 nan 8.270 nan 0.000 0.410 178 A N 4.245 126.973 122.820 -0.154 0.000 2.545 178 A HA 0.700 4.925 4.320 -0.160 0.000 0.300 178 A C 0.469 177.970 177.584 -0.139 0.000 1.252 178 A CA 0.031 51.969 52.037 -0.166 0.000 0.753 178 A CB 0.070 18.920 19.000 -0.249 0.000 1.144 178 A HN 1.141 nan 8.150 nan 0.000 0.457 179 G N 2.942 111.686 108.800 -0.093 0.000 2.574 179 G HA2 -0.319 3.546 3.960 -0.160 0.000 0.286 179 G HA3 -0.319 3.546 3.960 -0.160 0.000 0.286 179 G C 0.342 175.202 174.900 -0.065 0.000 1.212 179 G CA 1.123 46.183 45.100 -0.067 0.000 0.979 179 G HN 1.512 nan 8.290 nan 0.000 0.557 180 D N 0.494 120.861 120.400 -0.054 0.000 2.325 180 D HA 0.347 4.891 4.640 -0.160 0.000 0.225 180 D C 0.946 177.202 176.300 -0.072 0.000 1.096 180 D CA 0.009 53.980 54.000 -0.049 0.000 0.844 180 D CB -0.049 40.734 40.800 -0.027 0.000 0.925 180 D HN 0.549 nan 8.370 nan 0.000 0.513 181 L N 0.544 121.700 121.223 -0.111 0.000 2.295 181 L HA 0.429 4.674 4.340 -0.160 0.000 0.285 181 L C -0.841 175.964 176.870 -0.109 0.000 1.035 181 L CA -1.325 53.418 54.840 -0.162 0.000 0.806 181 L CB 1.275 43.170 42.059 -0.274 0.000 1.214 181 L HN -0.025 nan 8.230 nan 0.000 0.426 182 F N 5.035 124.849 119.950 -0.226 0.000 2.404 182 F HA 0.606 5.031 4.527 -0.170 0.000 0.354 182 F C -0.501 175.166 175.800 -0.222 0.000 1.122 182 F CA -0.580 57.286 58.000 -0.223 0.000 1.080 182 F CB 0.739 39.621 39.000 -0.197 0.000 1.131 182 F HN 0.201 nan 8.300 nan 0.000 0.471 183 I N 6.213 126.309 120.570 -0.790 0.000 2.406 183 I HA 0.705 4.779 4.170 -0.160 0.000 0.290 183 I C -0.564 175.135 176.117 -0.697 0.000 0.999 183 I CA -0.773 60.129 61.300 -0.664 0.000 1.124 183 I CB 1.629 39.203 38.000 -0.709 0.000 1.289 183 I HN 0.758 nan 8.210 nan 0.000 0.441 184 A N 2.967 125.543 122.820 -0.407 0.000 2.475 184 A HA 0.716 4.940 4.320 -0.160 0.000 0.301 184 A C -0.121 177.544 177.584 0.135 0.000 1.059 184 A CA -0.603 51.330 52.037 -0.174 0.000 0.710 184 A CB 1.389 20.307 19.000 -0.135 0.000 1.288 184 A HN 0.699 nan 8.150 nan 0.000 0.408 185 T N 0.305 114.964 114.554 0.175 0.000 3.540 185 T HA 0.495 4.749 4.350 -0.160 0.000 0.269 185 T C 0.238 174.906 174.700 -0.053 0.000 1.481 185 T CA 0.139 62.335 62.100 0.160 0.000 1.224 185 T CB -1.138 67.852 68.868 0.203 0.000 1.192 185 T HN 0.984 nan 8.240 nan 0.000 0.756 186 T N -1.566 112.935 114.554 -0.088 0.000 2.916 186 T HA 0.921 5.176 4.350 -0.160 0.000 0.292 186 T C -0.022 174.622 174.700 -0.093 0.000 1.064 186 T CA -0.737 61.173 62.100 -0.318 0.000 1.011 186 T CB 2.252 70.905 68.868 -0.358 0.000 1.152 186 T HN 0.744 nan 8.240 nan 0.000 0.510 187 G N -0.821 107.937 108.800 -0.071 0.000 2.349 187 G HA2 0.435 4.300 3.960 -0.160 0.000 0.294 187 G HA3 0.435 4.300 3.960 -0.160 0.000 0.294 187 G C -1.991 172.981 174.900 0.120 0.000 1.380 187 G CA -0.657 44.468 45.100 0.041 0.000 0.811 187 G HN 0.801 nan 8.290 nan 0.000 0.519 188 Y N 0.459 120.716 120.300 -0.071 0.000 2.750 188 Y HA 0.386 4.965 4.550 0.048 0.000 0.247 188 Y C 1.540 177.380 175.900 -0.100 0.000 1.098 188 Y CA 0.510 58.562 58.100 -0.081 0.000 1.120 188 Y CB 0.516 38.915 38.460 -0.102 0.000 1.210 188 Y HN 0.799 nan 8.280 nan 0.000 0.601 189 T N -5.039 109.493 114.554 -0.037 0.000 2.969 189 T HA 0.387 4.642 4.350 -0.160 0.000 0.258 189 T C 1.539 176.194 174.700 -0.074 0.000 0.962 189 T CA 0.495 62.535 62.100 -0.100 0.000 0.903 189 T CB 0.402 69.238 68.868 -0.053 0.000 1.177 189 T HN 0.587 nan 8.240 nan 0.000 0.511 190 G N 1.186 109.964 108.800 -0.036 0.000 2.175 190 G HA2 -0.162 3.702 3.960 -0.160 0.000 0.244 190 G HA3 -0.162 3.702 3.960 -0.160 0.000 0.244 190 G C -0.198 174.689 174.900 -0.021 0.000 0.982 190 G CA 0.099 45.183 45.100 -0.027 0.000 0.641 190 G HN 0.605 nan 8.290 nan 0.000 0.527 191 E N -0.068 120.120 120.200 -0.019 0.000 2.264 191 E HA 0.752 5.006 4.350 -0.160 0.000 0.260 191 E C 0.718 177.307 176.600 -0.018 0.000 0.961 191 E CA -0.010 56.375 56.400 -0.025 0.000 0.834 191 E CB 1.526 31.206 29.700 -0.032 0.000 1.230 191 E HN 0.680 nan 8.360 nan 0.000 0.412 192 A N -0.038 122.760 122.820 -0.036 0.000 2.327 192 A HA 0.664 4.888 4.320 -0.160 0.000 0.255 192 A C 0.545 178.073 177.584 -0.092 0.000 1.099 192 A CA 0.802 52.804 52.037 -0.058 0.000 0.801 192 A CB 0.253 19.208 19.000 -0.074 0.000 1.062 192 A HN 0.630 nan 8.150 nan 0.000 0.496 193 G N -1.587 107.114 108.800 -0.164 0.000 2.351 193 G HA2 0.450 4.315 3.960 -0.160 0.000 0.279 193 G HA3 0.450 4.315 3.960 -0.160 0.000 0.279 193 G C -1.791 172.944 174.900 -0.276 0.000 1.297 193 G CA -0.628 44.338 45.100 -0.224 0.000 0.886 193 G HN 0.808 nan 8.290 nan 0.000 0.493 194 Y N 0.246 120.597 120.300 0.085 0.000 2.576 194 Y HA 0.667 5.119 4.550 -0.164 0.000 0.346 194 Y C 0.092 176.053 175.900 0.102 0.000 1.018 194 Y CA -1.024 57.128 58.100 0.086 0.000 1.050 194 Y CB 2.164 40.703 38.460 0.133 0.000 1.280 194 Y HN 0.509 nan 8.280 nan 0.000 0.474 195 E N 2.312 122.668 120.200 0.260 0.000 2.166 195 E HA 0.569 4.823 4.350 -0.160 0.000 0.275 195 E C -1.202 175.477 176.600 0.132 0.000 0.941 195 E CA -0.453 56.070 56.400 0.205 0.000 0.784 195 E CB 1.733 31.543 29.700 0.182 0.000 1.115 195 E HN 0.426 nan 8.360 nan 0.000 0.399 196 I N 2.550 123.204 120.570 0.139 0.000 2.382 196 I HA 0.414 4.488 4.170 -0.160 0.000 0.286 196 I C -0.372 175.770 176.117 0.041 0.000 1.002 196 I CA -0.618 60.695 61.300 0.021 0.000 1.135 196 I CB 1.662 39.652 38.000 -0.018 0.000 1.288 196 I HN 0.466 nan 8.210 nan 0.000 0.448 197 A N 8.154 131.028 122.820 0.091 0.000 2.324 197 A HA 0.986 5.210 4.320 -0.160 0.000 0.330 197 A C -0.660 176.927 177.584 0.005 0.000 1.165 197 A CA -0.465 51.626 52.037 0.090 0.000 0.813 197 A CB 1.329 20.416 19.000 0.145 0.000 1.197 197 A HN 0.794 nan 8.150 nan 0.000 0.484 198 L N -0.845 120.369 121.223 -0.016 0.000 2.720 198 L HA 0.736 4.980 4.340 -0.160 0.000 0.261 198 L C -3.211 173.659 176.870 0.000 0.000 1.046 198 L CA -2.429 52.383 54.840 -0.047 0.000 0.886 198 L CB 1.714 43.685 42.059 -0.147 0.000 1.493 198 L HN 0.314 nan 8.230 nan 0.000 0.407 199 P HA 0.181 nan 4.420 nan 0.000 0.267 199 P C -0.154 177.174 177.300 0.046 0.000 1.200 199 P CA -0.103 63.011 63.100 0.024 0.000 0.772 199 P CB 0.482 32.193 31.700 0.018 0.000 0.855 200 N N 2.465 121.198 118.700 0.055 0.000 2.094 200 N HA -0.194 4.450 4.740 -0.160 0.000 0.191 200 N C 1.333 176.878 175.510 0.059 0.000 1.023 200 N CA 1.331 54.421 53.050 0.067 0.000 0.857 200 N CB -0.431 38.094 38.487 0.063 0.000 1.013 200 N HN 0.608 nan 8.380 nan 0.000 0.426 201 E N 0.872 121.101 120.200 0.048 0.000 2.478 201 E HA -0.101 4.153 4.350 -0.160 0.000 0.198 201 E C 0.617 177.254 176.600 0.062 0.000 1.046 201 E CA 0.831 57.259 56.400 0.046 0.000 0.870 201 E CB -0.070 29.651 29.700 0.035 0.000 0.818 201 E HN 0.362 nan 8.360 nan 0.000 0.527 202 K N -0.130 120.316 120.400 0.075 0.000 2.374 202 K HA 0.313 4.537 4.320 -0.160 0.000 0.202 202 K C 1.722 178.416 176.600 0.156 0.000 1.040 202 K CA 0.458 56.808 56.287 0.105 0.000 1.085 202 K CB 0.831 33.386 32.500 0.091 0.000 0.873 202 K HN 0.097 nan 8.250 nan 0.000 0.539 203 A N 1.765 124.667 122.820 0.137 0.000 1.897 203 A HA 0.002 4.226 4.320 -0.160 0.000 0.215 203 A C 2.390 180.118 177.584 0.239 0.000 1.181 203 A CA 1.570 53.721 52.037 0.190 0.000 0.620 203 A CB -0.460 18.629 19.000 0.149 0.000 0.821 203 A HN 0.240 nan 8.150 nan 0.000 0.443 204 A N 0.275 123.182 122.820 0.144 0.000 1.903 204 A HA -0.311 3.913 4.320 -0.160 0.000 0.219 204 A C 1.784 179.479 177.584 0.185 0.000 1.191 204 A CA 2.430 54.536 52.037 0.115 0.000 0.638 204 A CB -0.944 18.088 19.000 0.053 0.000 0.823 204 A HN 0.508 nan 8.150 nan 0.000 0.451 205 D N -2.089 118.415 120.400 0.173 0.000 2.144 205 D HA -0.059 4.485 4.640 -0.160 0.000 0.200 205 D C 1.565 177.977 176.300 0.187 0.000 0.978 205 D CA 1.075 55.170 54.000 0.158 0.000 0.833 205 D CB -0.188 40.691 40.800 0.131 0.000 0.961 205 D HN 0.438 nan 8.370 nan 0.000 0.470 206 F N -0.040 119.989 119.950 0.133 0.000 2.146 206 F HA -0.103 4.328 4.527 -0.160 0.000 0.298 206 F C 2.026 177.924 175.800 0.162 0.000 1.096 206 F CA 1.102 59.182 58.000 0.134 0.000 1.275 206 F CB -0.139 38.953 39.000 0.152 0.000 1.008 206 F HN 0.150 nan 8.300 nan 0.000 0.480 207 W N 1.881 123.297 121.300 0.194 0.000 2.333 207 W HA -0.248 4.311 4.660 -0.168 0.000 0.316 207 W C 2.547 179.054 176.519 -0.019 0.000 1.215 207 W CA 2.152 59.552 57.345 0.092 0.000 1.278 207 W CB -0.742 28.756 29.460 0.063 0.000 1.154 207 W HN 0.039 nan 8.180 nan 0.000 0.486 208 R N 0.961 121.602 120.500 0.234 0.000 2.094 208 R HA -0.221 4.024 4.340 -0.160 0.000 0.239 208 R C 2.308 178.565 176.300 -0.072 0.000 1.137 208 R CA 2.524 58.675 56.100 0.085 0.000 0.943 208 R CB -1.045 29.311 30.300 0.093 0.000 0.850 208 R HN 0.131 nan 8.270 nan 0.000 0.433 209 A N 1.158 123.906 122.820 -0.121 0.000 1.940 209 A HA -0.143 4.082 4.320 -0.160 0.000 0.219 209 A C 2.344 179.750 177.584 -0.297 0.000 1.176 209 A CA 1.385 53.292 52.037 -0.217 0.000 0.631 209 A CB -0.504 18.320 19.000 -0.294 0.000 0.814 209 A HN 0.394 nan 8.150 nan 0.000 0.446 210 L N -0.812 120.192 121.223 -0.367 0.000 2.056 210 L HA -0.157 4.087 4.340 -0.160 0.000 0.207 210 L C 2.551 179.213 176.870 -0.347 0.000 1.078 210 L CA 1.009 55.626 54.840 -0.372 0.000 0.749 210 L CB -0.548 41.289 42.059 -0.371 0.000 0.901 210 L HN 0.248 nan 8.230 nan 0.000 0.433 211 V N 0.046 119.731 119.914 -0.382 0.000 2.252 211 V HA -0.340 3.684 4.120 -0.160 0.000 0.249 211 V C 2.335 178.307 176.094 -0.203 0.000 1.056 211 V CA 2.113 64.224 62.300 -0.314 0.000 1.022 211 V CB -0.534 31.146 31.823 -0.239 0.000 0.641 211 V HN 0.486 nan 8.190 nan 0.000 0.445 212 E N 0.014 120.114 120.200 -0.166 0.000 2.265 212 E HA -0.130 4.124 4.350 -0.160 0.000 0.196 212 E C 1.980 178.500 176.600 -0.133 0.000 0.996 212 E CA 1.052 57.378 56.400 -0.124 0.000 0.832 212 E CB -0.251 29.389 29.700 -0.100 0.000 0.756 212 E HN 0.618 nan 8.360 nan 0.000 0.491 213 A N 0.196 122.914 122.820 -0.170 0.000 2.238 213 A HA 0.272 4.496 4.320 -0.160 0.000 0.208 213 A C 1.595 179.092 177.584 -0.145 0.000 1.177 213 A CA 0.721 52.662 52.037 -0.159 0.000 0.804 213 A CB -0.156 18.729 19.000 -0.191 0.000 0.823 213 A HN 0.307 nan 8.150 nan 0.000 0.482 214 G N -1.582 107.129 108.800 -0.149 0.000 2.131 214 G HA2 -0.171 3.693 3.960 -0.160 0.000 0.223 214 G HA3 -0.171 3.693 3.960 -0.160 0.000 0.223 214 G C 0.034 174.841 174.900 -0.156 0.000 0.990 214 G CA 0.007 45.026 45.100 -0.133 0.000 0.671 214 G HN 0.769 nan 8.290 nan 0.000 0.521 215 V N 1.238 121.029 119.914 -0.205 0.000 2.432 215 V HA 0.359 4.384 4.120 -0.160 0.000 0.271 215 V C 0.980 176.899 176.094 -0.292 0.000 1.046 215 V CA -0.453 61.706 62.300 -0.235 0.000 0.945 215 V CB 1.541 33.207 31.823 -0.262 0.000 0.992 215 V HN 0.381 nan 8.190 nan 0.000 0.471 216 K N 6.651 126.898 120.400 -0.253 0.000 2.379 216 K HA 0.238 4.462 4.320 -0.160 0.000 0.284 216 K C -2.484 173.870 176.600 -0.411 0.000 1.044 216 K CA -1.562 54.561 56.287 -0.274 0.000 0.974 216 K CB 0.779 33.172 32.500 -0.179 0.000 0.962 216 K HN 0.367 nan 8.250 nan 0.000 0.474 217 P HA 0.003 nan 4.420 nan 0.000 0.267 217 P C -1.061 175.864 177.300 -0.627 0.000 1.209 217 P CA -0.252 62.414 63.100 -0.723 0.000 0.763 217 P CB 0.520 31.544 31.700 -1.128 0.000 0.816 218 C N 3.661 122.712 119.300 -0.414 0.000 2.563 218 C HA 0.786 5.150 4.460 -0.160 0.000 0.314 218 C C 1.042 176.117 174.990 0.141 0.000 1.199 218 C CA -0.267 58.602 59.018 -0.247 0.000 1.564 218 C CB 1.572 28.825 27.740 -0.811 0.000 2.173 218 C HN 0.658 nan 8.230 nan 0.000 0.485 219 G N 0.822 109.846 108.800 0.374 0.000 2.671 219 G HA2 0.526 4.390 3.960 -0.160 0.000 0.275 219 G HA3 0.526 4.390 3.960 -0.160 0.000 0.275 219 G C 0.673 175.772 174.900 0.331 0.000 1.368 219 G CA -0.613 44.671 45.100 0.307 0.000 1.044 219 G HN 0.731 nan 8.290 nan 0.000 0.543 220 L N 0.326 121.615 121.223 0.110 0.000 2.131 220 L HA -0.002 4.242 4.340 -0.160 0.000 0.210 220 L C 3.057 179.970 176.870 0.072 0.000 1.092 220 L CA 1.139 55.980 54.840 0.002 0.000 0.759 220 L CB -0.572 41.311 42.059 -0.294 0.000 0.903 220 L HN 0.672 nan 8.230 nan 0.000 0.435 221 G N 0.007 108.876 108.800 0.115 0.000 2.459 221 G HA2 -0.278 3.587 3.960 -0.160 0.000 0.217 221 G HA3 -0.278 3.587 3.960 -0.160 0.000 0.217 221 G C 1.753 176.767 174.900 0.190 0.000 1.183 221 G CA 0.876 46.058 45.100 0.137 0.000 0.776 221 G HN 0.464 nan 8.290 nan 0.000 0.552 222 A N 0.408 123.397 122.820 0.281 0.000 1.968 222 A HA 0.096 4.321 4.320 -0.160 0.000 0.217 222 A C 2.292 180.075 177.584 0.330 0.000 1.169 222 A CA 1.717 53.966 52.037 0.353 0.000 0.638 222 A CB -0.412 18.832 19.000 0.407 0.000 0.812 222 A HN 0.378 nan 8.150 nan 0.000 0.446 223 R N 0.015 120.716 120.500 0.335 0.000 2.096 223 R HA -0.235 4.009 4.340 -0.160 0.000 0.240 223 R C 1.855 178.166 176.300 0.020 0.000 1.139 223 R CA 2.210 58.330 56.100 0.032 0.000 0.952 223 R CB -0.499 29.802 30.300 0.000 0.000 0.854 223 R HN 0.493 nan 8.270 nan 0.000 0.436 224 D N -0.937 119.511 120.400 0.080 0.000 2.104 224 D HA -0.153 4.391 4.640 -0.160 0.000 0.194 224 D C 1.830 178.161 176.300 0.051 0.000 0.994 224 D CA 2.286 56.323 54.000 0.062 0.000 0.830 224 D CB -0.067 40.783 40.800 0.082 0.000 0.959 224 D HN 0.491 nan 8.370 nan 0.000 0.452 225 T N -1.705 112.923 114.554 0.123 0.000 2.857 225 T HA -0.077 4.178 4.350 -0.160 0.000 0.266 225 T C 2.281 177.105 174.700 0.207 0.000 1.048 225 T CA 0.769 62.962 62.100 0.154 0.000 1.139 225 T CB -0.608 68.375 68.868 0.191 0.000 0.874 225 T HN 0.141 nan 8.240 nan 0.000 0.455 226 L N 1.473 122.789 121.223 0.156 0.000 1.994 226 L HA -0.067 4.178 4.340 -0.160 0.000 0.208 226 L C 3.093 179.900 176.870 -0.106 0.000 1.071 226 L CA 1.932 56.754 54.840 -0.030 0.000 0.745 226 L CB -0.560 41.424 42.059 -0.125 0.000 0.892 226 L HN 0.326 nan 8.230 nan 0.000 0.431 227 R N 0.277 120.636 120.500 -0.235 0.000 2.096 227 R HA -0.176 4.069 4.340 -0.160 0.000 0.235 227 R C 2.036 178.204 176.300 -0.220 0.000 1.127 227 R CA 1.426 57.256 56.100 -0.449 0.000 0.968 227 R CB -1.220 28.426 30.300 -1.091 0.000 0.861 227 R HN 0.162 nan 8.270 nan 0.000 0.440 228 L N 1.314 122.476 121.223 -0.102 0.000 2.056 228 L HA -0.025 4.219 4.340 -0.160 0.000 0.207 228 L C 1.912 178.828 176.870 0.077 0.000 1.078 228 L CA 1.824 56.654 54.840 -0.017 0.000 0.749 228 L CB -0.695 41.341 42.059 -0.038 0.000 0.901 228 L HN 0.349 nan 8.230 nan 0.000 0.433 229 E N -0.546 119.685 120.200 0.053 0.000 2.085 229 E HA -0.230 4.025 4.350 -0.160 0.000 0.194 229 E C 1.990 178.728 176.600 0.230 0.000 0.994 229 E CA 1.245 57.743 56.400 0.162 0.000 0.801 229 E CB -0.269 29.506 29.700 0.125 0.000 0.743 229 E HN 0.612 nan 8.360 nan 0.000 0.453 230 A N 0.079 122.945 122.820 0.077 0.000 2.209 230 A HA 0.135 4.359 4.320 -0.160 0.000 0.212 230 A C 1.712 179.307 177.584 0.019 0.000 1.158 230 A CA 1.004 53.051 52.037 0.018 0.000 0.742 230 A CB -0.314 18.651 19.000 -0.057 0.000 0.790 230 A HN 0.368 nan 8.150 nan 0.000 0.472 231 G N -1.797 107.054 108.800 0.086 0.000 2.132 231 G HA2 -0.229 3.635 3.960 -0.160 0.000 0.228 231 G HA3 -0.229 3.635 3.960 -0.160 0.000 0.228 231 G C 0.007 174.934 174.900 0.045 0.000 1.000 231 G CA 0.353 45.495 45.100 0.069 0.000 0.693 231 G HN 0.404 nan 8.290 nan 0.000 0.515 232 M N 0.606 120.201 119.600 -0.008 0.000 2.300 232 M HA 0.387 4.771 4.480 -0.160 0.000 0.348 232 M C 0.217 176.559 176.300 0.070 0.000 1.151 232 M CA -0.882 54.416 55.300 -0.003 0.000 1.046 232 M CB 0.937 33.452 32.600 -0.143 0.000 1.647 232 M HN 0.072 nan 8.290 nan 0.000 0.451 233 N N 1.971 120.793 118.700 0.203 0.000 2.503 233 N HA 0.397 5.041 4.740 -0.160 0.000 0.267 233 N C -1.278 174.418 175.510 0.311 0.000 1.214 233 N CA -0.349 52.839 53.050 0.229 0.000 0.959 233 N CB 0.814 39.453 38.487 0.252 0.000 1.142 233 N HN 0.411 nan 8.380 nan 0.000 0.455 234 L N 2.510 123.880 121.223 0.246 0.000 2.343 234 L HA 0.336 4.580 4.340 -0.160 0.000 0.278 234 L C -1.066 175.919 176.870 0.191 0.000 0.996 234 L CA -0.861 54.151 54.840 0.286 0.000 0.831 234 L CB 0.456 42.669 42.059 0.256 0.000 1.232 234 L HN 0.432 nan 8.230 nan 0.000 0.413 235 Y N 5.557 125.929 120.300 0.120 0.000 2.712 235 Y HA 0.380 4.817 4.550 -0.187 0.000 0.333 235 Y C 1.436 177.362 175.900 0.045 0.000 1.225 235 Y CA 1.628 59.759 58.100 0.052 0.000 1.499 235 Y CB 0.843 39.301 38.460 -0.003 0.000 1.288 235 Y HN 0.942 nan 8.280 nan 0.000 0.575 236 G N 3.517 111.820 108.800 -0.828 0.000 2.234 236 G HA2 -0.277 3.587 3.960 -0.160 0.000 0.235 236 G HA3 -0.277 3.587 3.960 -0.160 0.000 0.235 236 G C 0.722 175.512 174.900 -0.184 0.000 0.997 236 G CA 0.671 45.538 45.100 -0.388 0.000 0.623 236 G HN 0.621 nan 8.290 nan 0.000 0.514 237 Q N -1.072 118.653 119.800 -0.125 0.000 2.618 237 Q HA 0.250 4.494 4.340 -0.160 0.000 0.209 237 Q C 2.051 178.027 176.000 -0.040 0.000 0.797 237 Q CA 0.559 56.340 55.803 -0.036 0.000 0.888 237 Q CB 0.157 28.918 28.738 0.038 0.000 1.244 237 Q HN 0.290 nan 8.270 nan 0.000 0.626 238 E N 0.435 120.625 120.200 -0.016 0.000 2.204 238 E HA -0.045 4.210 4.350 -0.160 0.000 0.194 238 E C 0.578 177.155 176.600 -0.039 0.000 0.989 238 E CA 0.925 57.330 56.400 0.007 0.000 0.824 238 E CB 0.343 30.082 29.700 0.066 0.000 0.756 238 E HN 0.234 nan 8.360 nan 0.000 0.477 239 M N -0.653 118.863 119.600 -0.139 0.000 2.682 239 M HA 0.522 4.906 4.480 -0.160 0.000 0.272 239 M C -1.809 174.230 176.300 -0.436 0.000 1.232 239 M CA -0.869 54.324 55.300 -0.178 0.000 0.849 239 M CB 1.975 34.532 32.600 -0.072 0.000 1.695 239 M HN -0.066 nan 8.290 nan 0.000 0.481 240 D N -0.596 119.621 120.400 -0.306 0.000 2.970 240 D HA 0.250 4.795 4.640 -0.160 0.000 0.344 240 D C -0.224 176.037 176.300 -0.065 0.000 1.365 240 D CA -0.381 53.406 54.000 -0.355 0.000 0.910 240 D CB 0.399 40.990 40.800 -0.348 0.000 1.445 240 D HN 0.663 nan 8.370 nan 0.000 0.532 241 E N -0.900 119.302 120.200 0.003 0.000 2.401 241 E HA -0.061 4.193 4.350 -0.160 0.000 0.199 241 E C 0.948 177.526 176.600 -0.037 0.000 1.023 241 E CA 1.621 58.011 56.400 -0.017 0.000 0.859 241 E CB -0.205 29.475 29.700 -0.033 0.000 0.780 241 E HN 0.607 nan 8.360 nan 0.000 0.523 242 T N -1.698 112.833 114.554 -0.038 0.000 3.086 242 T HA 0.153 4.407 4.350 -0.160 0.000 0.250 242 T C 0.668 175.351 174.700 -0.027 0.000 1.074 242 T CA -0.225 61.857 62.100 -0.030 0.000 0.988 242 T CB 0.246 69.099 68.868 -0.025 0.000 0.988 242 T HN -0.155 nan 8.240 nan 0.000 0.530 243 I N 2.094 122.642 120.570 -0.036 0.000 2.433 243 I HA 0.465 4.539 4.170 -0.160 0.000 0.292 243 I C 0.330 176.433 176.117 -0.022 0.000 1.001 243 I CA -1.191 60.093 61.300 -0.027 0.000 1.119 243 I CB 1.437 39.414 38.000 -0.040 0.000 1.289 243 I HN 0.145 nan 8.210 nan 0.000 0.438 244 S N 7.726 123.422 115.700 -0.007 0.000 2.580 244 S HA 0.328 4.703 4.470 -0.160 0.000 0.274 244 S C -1.332 173.264 174.600 -0.007 0.000 1.329 244 S CA -1.013 57.186 58.200 -0.002 0.000 1.036 244 S CB 0.928 64.142 63.200 0.022 0.000 0.919 244 S HN 0.457 nan 8.310 nan 0.000 0.515 245 P HA -0.072 nan 4.420 nan 0.000 0.219 245 P C 1.186 178.480 177.300 -0.010 0.000 1.146 245 P CA 1.103 64.174 63.100 -0.049 0.000 0.808 245 P CB -0.063 31.558 31.700 -0.130 0.000 0.779 246 L N -1.159 120.080 121.223 0.026 0.000 2.395 246 L HA 0.070 4.314 4.340 -0.160 0.000 0.218 246 L C 2.294 179.201 176.870 0.062 0.000 1.130 246 L CA 0.828 55.708 54.840 0.066 0.000 0.826 246 L CB -0.792 41.333 42.059 0.111 0.000 0.941 246 L HN -0.095 nan 8.230 nan 0.000 0.451 247 A N -0.193 122.654 122.820 0.046 0.000 2.278 247 A HA 0.429 4.654 4.320 -0.160 0.000 0.212 247 A C 1.576 179.185 177.584 0.042 0.000 1.213 247 A CA 0.807 52.870 52.037 0.043 0.000 0.840 247 A CB -0.231 18.790 19.000 0.035 0.000 0.866 247 A HN 0.284 nan 8.150 nan 0.000 0.489 248 A N -0.474 122.373 122.820 0.046 0.000 2.594 248 A HA 0.446 4.670 4.320 -0.160 0.000 0.292 248 A C 0.530 178.172 177.584 0.096 0.000 1.026 248 A CA 0.191 52.262 52.037 0.057 0.000 0.983 248 A CB -0.548 18.473 19.000 0.035 0.000 1.233 248 A HN 0.592 nan 8.150 nan 0.000 0.519 249 N N -0.533 118.233 118.700 0.109 0.000 2.727 249 N HA -0.205 4.440 4.740 -0.160 0.000 0.249 249 N C 0.324 175.988 175.510 0.257 0.000 1.048 249 N CA 1.701 54.859 53.050 0.180 0.000 0.714 249 N CB -1.519 37.071 38.487 0.170 0.000 0.959 249 N HN 0.619 nan 8.380 nan 0.000 0.544 250 M N -1.969 117.679 119.600 0.080 0.000 2.347 250 M HA 0.271 4.655 4.480 -0.160 0.000 0.302 250 M C 2.021 178.152 176.300 -0.282 0.000 1.051 250 M CA 0.345 55.540 55.300 -0.175 0.000 0.988 250 M CB 0.432 32.908 32.600 -0.206 0.000 1.475 250 M HN 0.268 nan 8.290 nan 0.000 0.530 251 G N 2.009 110.786 108.800 -0.039 0.000 2.547 251 G HA2 -0.248 3.616 3.960 -0.160 0.000 0.221 251 G HA3 -0.248 3.616 3.960 -0.160 0.000 0.221 251 G C 1.212 176.117 174.900 0.009 0.000 1.140 251 G CA 1.199 46.319 45.100 0.032 0.000 0.760 251 G HN 0.800 nan 8.290 nan 0.000 0.583 252 W N 1.775 123.076 121.300 0.001 0.000 2.525 252 W HA -0.011 4.530 4.660 -0.197 0.000 0.259 252 W C 1.635 178.110 176.519 -0.073 0.000 1.253 252 W CA 1.627 58.963 57.345 -0.014 0.000 1.262 252 W CB -1.235 28.219 29.460 -0.010 0.000 1.122 252 W HN 0.313 nan 8.180 nan 0.000 0.607 253 T N -1.212 112.780 114.554 -0.937 0.000 3.100 253 T HA 0.138 4.392 4.350 -0.160 0.000 0.253 253 T C 0.809 175.120 174.700 -0.648 0.000 1.118 253 T CA -0.053 61.462 62.100 -0.974 0.000 1.058 253 T CB -0.408 67.747 68.868 -1.188 0.000 0.953 253 T HN -0.139 nan 8.240 nan 0.000 0.515 254 I N 2.847 123.080 120.570 -0.562 0.000 2.363 254 I HA 0.402 4.476 4.170 -0.160 0.000 0.292 254 I C 0.679 176.405 176.117 -0.651 0.000 1.075 254 I CA -1.296 59.562 61.300 -0.737 0.000 1.333 254 I CB -0.274 37.174 38.000 -0.919 0.000 1.415 254 I HN 0.260 nan 8.210 nan 0.000 0.502 255 A N 7.023 129.508 122.820 -0.557 0.000 2.666 255 A HA 0.190 4.414 4.320 -0.160 0.000 0.312 255 A C 0.718 178.214 177.584 -0.147 0.000 1.471 255 A CA -0.523 51.343 52.037 -0.286 0.000 1.134 255 A CB -0.409 18.452 19.000 -0.231 0.000 1.129 255 A HN 0.829 nan 8.150 nan 0.000 0.539 256 W N 0.935 122.251 121.300 0.027 0.000 2.402 256 W HA -0.016 4.552 4.660 -0.153 0.000 0.286 256 W C 0.642 177.198 176.519 0.062 0.000 1.221 256 W CA 0.348 57.740 57.345 0.079 0.000 1.257 256 W CB 0.340 29.832 29.460 0.053 0.000 1.120 256 W HN 0.446 nan 8.180 nan 0.000 0.551 257 E N 1.215 121.565 120.200 0.249 0.000 2.216 257 E HA 0.189 4.443 4.350 -0.160 0.000 0.279 257 E C -2.007 174.645 176.600 0.086 0.000 0.997 257 E CA -2.518 53.970 56.400 0.146 0.000 0.817 257 E CB 0.029 29.796 29.700 0.112 0.000 1.096 257 E HN -0.145 nan 8.360 nan 0.000 0.393 258 P HA 0.099 nan 4.420 nan 0.000 0.271 258 P C 0.082 177.447 177.300 0.108 0.000 1.216 258 P CA -0.120 63.027 63.100 0.078 0.000 0.776 258 P CB 0.947 32.680 31.700 0.055 0.000 0.881 259 A N 2.908 125.791 122.820 0.104 0.000 2.121 259 A HA -0.157 4.067 4.320 -0.160 0.000 0.218 259 A C 1.335 178.973 177.584 0.089 0.000 1.154 259 A CA 1.492 53.598 52.037 0.116 0.000 0.679 259 A CB -0.967 18.084 19.000 0.085 0.000 0.795 259 A HN 0.630 nan 8.150 nan 0.000 0.458 260 D N -0.981 119.461 120.400 0.070 0.000 2.336 260 D HA -0.032 4.512 4.640 -0.160 0.000 0.229 260 D C 0.767 177.107 176.300 0.067 0.000 1.061 260 D CA -0.112 53.922 54.000 0.057 0.000 0.875 260 D CB -0.434 40.392 40.800 0.044 0.000 0.904 260 D HN 0.348 nan 8.370 nan 0.000 0.525 261 R N 1.084 121.640 120.500 0.093 0.000 2.235 261 R HA 0.151 4.395 4.340 -0.160 0.000 0.338 261 R C -0.883 175.495 176.300 0.130 0.000 1.087 261 R CA -0.577 55.594 56.100 0.119 0.000 0.948 261 R CB 0.173 30.551 30.300 0.130 0.000 1.099 261 R HN -0.062 nan 8.270 nan 0.000 0.483 262 D N 4.152 124.612 120.400 0.099 0.000 2.345 262 D HA 0.171 4.715 4.640 -0.160 0.000 0.247 262 D C -0.898 175.490 176.300 0.147 0.000 1.108 262 D CA 0.072 54.091 54.000 0.031 0.000 0.894 262 D CB 0.481 41.324 40.800 0.072 0.000 1.203 262 D HN 0.337 nan 8.370 nan 0.000 0.430 263 F N 0.651 120.627 119.950 0.043 0.000 2.626 263 F HA 0.512 4.947 4.527 -0.152 0.000 0.311 263 F C -0.506 175.183 175.800 -0.186 0.000 1.088 263 F CA -1.495 56.439 58.000 -0.109 0.000 0.949 263 F CB 0.374 39.250 39.000 -0.207 0.000 1.322 263 F HN 0.121 nan 8.300 nan 0.000 0.461 264 I N 2.419 122.849 120.570 -0.233 0.000 2.742 264 I HA 0.284 4.358 4.170 -0.160 0.000 0.287 264 I C 1.223 177.336 176.117 -0.006 0.000 1.186 264 I CA 1.452 62.639 61.300 -0.189 0.000 1.417 264 I CB -0.171 37.671 38.000 -0.263 0.000 1.377 264 I HN 1.131 nan 8.210 nan 0.000 0.556 265 G N 5.063 113.819 108.800 -0.073 0.000 2.213 265 G HA2 -0.316 3.549 3.960 -0.160 0.000 0.236 265 G HA3 -0.316 3.549 3.960 -0.160 0.000 0.236 265 G C 1.254 176.062 174.900 -0.153 0.000 0.991 265 G CA 0.414 45.487 45.100 -0.044 0.000 0.629 265 G HN 0.685 nan 8.290 nan 0.000 0.517 266 R N 0.936 121.092 120.500 -0.573 0.000 2.081 266 R HA -0.033 4.212 4.340 -0.160 0.000 0.235 266 R C 2.190 178.352 176.300 -0.230 0.000 1.131 266 R CA 2.128 57.742 56.100 -0.809 0.000 0.960 266 R CB -0.391 29.041 30.300 -1.446 0.000 0.856 266 R HN 0.591 nan 8.270 nan 0.000 0.436 267 E N -0.255 119.839 120.200 -0.178 0.000 2.051 267 E HA -0.197 4.057 4.350 -0.160 0.000 0.192 267 E C 1.825 178.424 176.600 -0.002 0.000 0.991 267 E CA 1.268 57.635 56.400 -0.055 0.000 0.799 267 E CB -0.153 29.522 29.700 -0.042 0.000 0.748 267 E HN 0.499 nan 8.360 nan 0.000 0.449 268 A N 0.715 123.529 122.820 -0.009 0.000 1.933 268 A HA -0.168 4.056 4.320 -0.160 0.000 0.218 268 A C 2.083 179.699 177.584 0.052 0.000 1.175 268 A CA 1.033 53.076 52.037 0.010 0.000 0.628 268 A CB -0.541 18.458 19.000 -0.001 0.000 0.814 268 A HN 0.329 nan 8.150 nan 0.000 0.444 269 L N -0.187 121.091 121.223 0.092 0.000 2.046 269 L HA -0.139 4.106 4.340 -0.160 0.000 0.208 269 L C 2.382 179.426 176.870 0.289 0.000 1.077 269 L CA 2.502 57.466 54.840 0.207 0.000 0.747 269 L CB -0.694 41.523 42.059 0.264 0.000 0.896 269 L HN 0.577 nan 8.230 nan 0.000 0.432 270 E N -1.065 119.289 120.200 0.257 0.000 2.077 270 E HA -0.178 4.077 4.350 -0.160 0.000 0.193 270 E C 2.092 178.733 176.600 0.069 0.000 0.989 270 E CA 1.612 58.093 56.400 0.135 0.000 0.800 270 E CB -0.212 29.537 29.700 0.083 0.000 0.746 270 E HN 0.281 nan 8.360 nan 0.000 0.452 271 V N 0.648 120.609 119.914 0.079 0.000 2.427 271 V HA -0.257 3.768 4.120 -0.160 0.000 0.248 271 V C 2.350 178.523 176.094 0.131 0.000 1.051 271 V CA 2.156 64.511 62.300 0.092 0.000 1.048 271 V CB -0.560 31.279 31.823 0.026 0.000 0.666 271 V HN 0.337 nan 8.190 nan 0.000 0.456 272 Q N -0.395 119.461 119.800 0.093 0.000 2.079 272 Q HA -0.203 4.041 4.340 -0.160 0.000 0.200 272 Q C 2.466 178.540 176.000 0.122 0.000 0.974 272 Q CA 1.572 57.437 55.803 0.103 0.000 0.840 272 Q CB -0.271 28.520 28.738 0.088 0.000 0.898 272 Q HN 0.518 nan 8.270 nan 0.000 0.430 273 R N 1.110 121.680 120.500 0.117 0.000 2.105 273 R HA -0.200 4.044 4.340 -0.160 0.000 0.239 273 R C 1.609 177.923 176.300 0.023 0.000 1.135 273 R CA 1.704 57.842 56.100 0.062 0.000 0.967 273 R CB 0.090 30.374 30.300 -0.028 0.000 0.861 273 R HN 0.328 nan 8.270 nan 0.000 0.442 274 E N -1.254 118.970 120.200 0.040 0.000 2.158 274 E HA -0.129 4.126 4.350 -0.160 0.000 0.191 274 E C 1.709 178.304 176.600 -0.008 0.000 0.982 274 E CA 0.724 57.129 56.400 0.008 0.000 0.823 274 E CB -0.016 29.694 29.700 0.016 0.000 0.766 274 E HN 0.588 nan 8.360 nan 0.000 0.468 275 H N 0.022 119.091 119.070 -0.003 0.000 2.548 275 H HA 0.132 4.592 4.556 -0.160 0.000 0.268 275 H C 0.894 176.228 175.328 0.009 0.000 0.975 275 H CA 0.476 56.527 56.048 0.004 0.000 1.195 275 H CB 0.553 30.321 29.762 0.010 0.000 1.397 275 H HN 0.167 nan 8.280 nan 0.000 0.572 276 G N 1.286 110.149 108.800 0.105 0.000 2.733 276 G HA2 -0.203 3.661 3.960 -0.160 0.000 0.686 276 G HA3 -0.203 3.661 3.960 -0.160 0.000 0.686 276 G C -0.080 174.867 174.900 0.079 0.000 1.373 276 G CA -0.107 45.033 45.100 0.067 0.000 0.838 276 G HN 0.478 nan 8.290 nan 0.000 0.588 277 T N -1.746 112.846 114.554 0.064 0.000 2.864 277 T HA 0.736 4.990 4.350 -0.160 0.000 0.299 277 T C 0.182 174.913 174.700 0.053 0.000 1.166 277 T CA -0.066 62.071 62.100 0.061 0.000 1.007 277 T CB 2.111 71.016 68.868 0.062 0.000 1.219 277 T HN 0.888 nan 8.240 nan 0.000 0.506 278 E N 0.897 121.129 120.200 0.053 0.000 2.494 278 E HA 0.224 4.478 4.350 -0.160 0.000 0.262 278 E C -0.053 176.575 176.600 0.046 0.000 1.294 278 E CA 0.007 56.438 56.400 0.053 0.000 1.062 278 E CB 0.277 30.010 29.700 0.055 0.000 0.982 278 E HN 0.730 nan 8.360 nan 0.000 0.495 279 K N -0.570 119.856 120.400 0.042 0.000 2.536 279 K HA 0.515 4.740 4.320 -0.160 0.000 0.269 279 K C -1.532 175.089 176.600 0.035 0.000 0.965 279 K CA -0.915 55.394 56.287 0.036 0.000 0.860 279 K CB 0.960 33.473 32.500 0.023 0.000 1.423 279 K HN 0.249 nan 8.250 nan 0.000 0.438 280 L N 2.531 123.778 121.223 0.040 0.000 2.265 280 L HA 0.463 4.707 4.340 -0.160 0.000 0.288 280 L C -0.730 176.155 176.870 0.026 0.000 1.058 280 L CA -0.239 54.627 54.840 0.044 0.000 0.809 280 L CB 1.478 43.574 42.059 0.062 0.000 1.179 280 L HN 0.620 nan 8.230 nan 0.000 0.429 281 V N 1.934 121.862 119.914 0.024 0.000 3.113 281 V HA 0.966 4.991 4.120 -0.160 0.000 0.316 281 V C 0.214 176.329 176.094 0.034 0.000 1.125 281 V CA -0.359 61.939 62.300 -0.003 0.000 1.026 281 V CB 1.346 33.151 31.823 -0.030 0.000 1.080 281 V HN 0.815 nan 8.190 nan 0.000 0.444 282 G N 1.205 110.000 108.800 -0.008 0.000 2.377 282 G HA2 0.643 4.508 3.960 -0.160 0.000 0.299 282 G HA3 0.643 4.508 3.960 -0.160 0.000 0.299 282 G C -0.940 174.066 174.900 0.177 0.000 1.150 282 G CA -0.777 44.395 45.100 0.121 0.000 0.847 282 G HN 0.815 nan 8.290 nan 0.000 0.501 283 L N 1.507 122.909 121.223 0.299 0.000 2.346 283 L HA 0.569 4.814 4.340 -0.160 0.000 0.276 283 L C -0.636 176.341 176.870 0.179 0.000 1.006 283 L CA -1.101 53.837 54.840 0.163 0.000 0.817 283 L CB 2.337 44.450 42.059 0.090 0.000 1.272 283 L HN 0.159 nan 8.230 nan 0.000 0.421 284 V N 3.737 123.707 119.914 0.093 0.000 2.531 284 V HA 0.405 4.429 4.120 -0.160 0.000 0.301 284 V C -0.300 175.748 176.094 -0.077 0.000 1.034 284 V CA -0.350 61.961 62.300 0.018 0.000 0.865 284 V CB 2.022 33.867 31.823 0.036 0.000 0.995 284 V HN 0.785 nan 8.190 nan 0.000 0.424 285 M N 4.564 124.103 119.600 -0.101 0.000 2.060 285 M HA 0.253 4.637 4.480 -0.160 0.000 0.342 285 M C 1.136 177.321 176.300 -0.192 0.000 1.031 285 M CA -0.372 54.867 55.300 -0.102 0.000 0.981 285 M CB 1.308 33.893 32.600 -0.025 0.000 1.376 285 M HN 0.872 nan 8.290 nan 0.000 0.397 286 T N -0.132 114.201 114.554 -0.369 0.000 3.023 286 T HA 0.017 4.271 4.350 -0.160 0.000 0.266 286 T C 0.726 175.360 174.700 -0.110 0.000 1.093 286 T CA 0.415 62.120 62.100 -0.658 0.000 1.129 286 T CB -0.183 68.207 68.868 -0.797 0.000 0.899 286 T HN 0.717 nan 8.240 nan 0.000 0.491 287 E N 1.906 122.078 120.200 -0.047 0.000 2.371 287 E HA 0.152 4.407 4.350 -0.160 0.000 0.257 287 E C -0.325 176.326 176.600 0.084 0.000 1.134 287 E CA -0.659 55.761 56.400 0.034 0.000 0.919 287 E CB 0.830 30.538 29.700 0.012 0.000 1.025 287 E HN 0.285 nan 8.360 nan 0.000 0.438 288 K N 0.353 120.806 120.400 0.088 0.000 2.489 288 K HA 0.272 4.497 4.320 -0.160 0.000 0.278 288 K C 0.014 176.663 176.600 0.081 0.000 1.000 288 K CA 1.136 57.481 56.287 0.097 0.000 1.012 288 K CB -0.140 32.399 32.500 0.064 0.000 0.903 288 K HN 0.771 nan 8.250 nan 0.000 0.485 289 G N 0.704 109.562 108.800 0.098 0.000 2.359 289 G HA2 0.124 3.988 3.960 -0.160 0.000 0.303 289 G HA3 0.124 3.988 3.960 -0.160 0.000 0.303 289 G C -1.798 173.169 174.900 0.112 0.000 1.293 289 G CA -0.777 44.368 45.100 0.076 0.000 0.964 289 G HN 0.516 nan 8.290 nan 0.000 0.531 290 V N 0.399 120.364 119.914 0.084 0.000 2.668 290 V HA 0.545 4.569 4.120 -0.160 0.000 0.304 290 V C 0.368 176.498 176.094 0.061 0.000 1.071 290 V CA -0.725 61.635 62.300 0.100 0.000 0.894 290 V CB 1.577 33.463 31.823 0.104 0.000 1.008 290 V HN 0.808 nan 8.190 nan 0.000 0.425 291 L N 5.211 126.463 121.223 0.049 0.000 2.397 291 L HA 0.559 4.803 4.340 -0.160 0.000 0.271 291 L C 0.264 177.154 176.870 0.034 0.000 1.148 291 L CA -0.197 54.663 54.840 0.033 0.000 0.825 291 L CB 0.418 42.487 42.059 0.017 0.000 1.117 291 L HN 0.544 nan 8.230 nan 0.000 0.456 292 R N 1.406 121.926 120.500 0.034 0.000 2.854 292 R HA 0.375 4.619 4.340 -0.160 0.000 0.271 292 R C -0.835 175.487 176.300 0.036 0.000 0.994 292 R CA -1.354 54.767 56.100 0.035 0.000 0.945 292 R CB 0.893 31.214 30.300 0.034 0.000 1.194 292 R HN 0.455 nan 8.270 nan 0.000 0.476 293 N N 2.295 121.019 118.700 0.039 0.000 2.356 293 N HA -0.073 4.571 4.740 -0.160 0.000 0.252 293 N C 0.103 175.634 175.510 0.036 0.000 1.241 293 N CA 0.780 53.854 53.050 0.040 0.000 0.861 293 N CB 0.155 38.670 38.487 0.046 0.000 1.075 293 N HN 0.561 nan 8.380 nan 0.000 0.461 294 E N -2.224 117.997 120.200 0.035 0.000 3.628 294 E HA -0.232 4.023 4.350 -0.160 0.000 0.309 294 E C -0.708 175.911 176.600 0.032 0.000 0.839 294 E CA 0.226 56.645 56.400 0.032 0.000 1.123 294 E CB -1.111 28.606 29.700 0.029 0.000 1.568 294 E HN 0.250 nan 8.360 nan 0.000 0.440 295 L N 1.668 122.912 121.223 0.035 0.000 2.397 295 L HA 0.261 4.505 4.340 -0.160 0.000 0.271 295 L C -1.549 175.345 176.870 0.039 0.000 1.148 295 L CA -1.629 53.232 54.840 0.034 0.000 0.825 295 L CB -0.358 41.722 42.059 0.035 0.000 1.117 295 L HN -0.127 nan 8.230 nan 0.000 0.456 296 P HA 0.128 nan 4.420 nan 0.000 0.275 296 P C -1.054 176.280 177.300 0.057 0.000 1.227 296 P CA -0.178 62.948 63.100 0.043 0.000 0.781 296 P CB 1.074 32.793 31.700 0.032 0.000 0.906 297 V N 4.948 124.909 119.914 0.077 0.000 2.409 297 V HA 0.434 4.458 4.120 -0.160 0.000 0.291 297 V C 0.571 176.751 176.094 0.144 0.000 1.020 297 V CA -0.551 61.812 62.300 0.106 0.000 0.848 297 V CB 1.287 33.182 31.823 0.120 0.000 0.990 297 V HN 0.500 nan 8.190 nan 0.000 0.430 298 R N 4.124 124.707 120.500 0.138 0.000 2.637 298 R HA 0.833 5.077 4.340 -0.160 0.000 0.291 298 R C -1.215 175.217 176.300 0.220 0.000 0.963 298 R CA -0.511 55.658 56.100 0.115 0.000 0.901 298 R CB 2.438 32.764 30.300 0.043 0.000 1.160 298 R HN 0.736 nan 8.270 nan 0.000 0.457 299 F N -2.053 117.939 119.950 0.071 0.000 2.645 299 F HA 0.557 4.989 4.527 -0.160 0.000 0.310 299 F C -1.215 174.654 175.800 0.114 0.000 1.102 299 F CA -0.874 57.169 58.000 0.072 0.000 0.952 299 F CB 1.942 40.974 39.000 0.054 0.000 1.326 299 F HN 0.170 nan 8.300 nan 0.000 0.456 300 T N 2.170 116.843 114.554 0.199 0.000 2.815 300 T HA 0.353 4.607 4.350 -0.160 0.000 0.289 300 T C -0.878 173.958 174.700 0.226 0.000 1.000 300 T CA -0.596 61.567 62.100 0.105 0.000 0.958 300 T CB 0.858 69.763 68.868 0.061 0.000 0.944 300 T HN 0.761 nan 8.240 nan 0.000 0.442 301 D N 2.347 122.892 120.400 0.241 0.000 2.393 301 D HA 0.300 4.845 4.640 -0.160 0.000 0.246 301 D C 1.600 177.987 176.300 0.145 0.000 1.275 301 D CA -0.478 53.671 54.000 0.248 0.000 0.979 301 D CB 0.301 41.255 40.800 0.258 0.000 1.101 301 D HN 0.402 nan 8.370 nan 0.000 0.505 302 A N -0.335 122.553 122.820 0.112 0.000 1.986 302 A HA -0.276 3.948 4.320 -0.160 0.000 0.220 302 A C 1.954 179.573 177.584 0.058 0.000 1.171 302 A CA 1.800 53.880 52.037 0.071 0.000 0.640 302 A CB -0.777 18.254 19.000 0.053 0.000 0.811 302 A HN 0.512 nan 8.150 nan 0.000 0.451 303 Q N -1.921 117.918 119.800 0.066 0.000 2.451 303 Q HA 0.317 4.561 4.340 -0.160 0.000 0.206 303 Q C 1.260 177.277 176.000 0.029 0.000 0.947 303 Q CA 0.908 56.738 55.803 0.044 0.000 0.937 303 Q CB 0.123 28.890 28.738 0.047 0.000 1.025 303 Q HN 0.997 nan 8.270 nan 0.000 0.511 304 G N -0.122 108.698 108.800 0.033 0.000 2.159 304 G HA2 -0.207 3.658 3.960 -0.160 0.000 0.227 304 G HA3 -0.207 3.658 3.960 -0.160 0.000 0.227 304 G C -0.249 174.637 174.900 -0.023 0.000 0.986 304 G CA -0.333 44.773 45.100 0.009 0.000 0.651 304 G HN 0.233 nan 8.290 nan 0.000 0.523 305 N N 0.855 119.537 118.700 -0.028 0.000 2.434 305 N HA 0.391 5.035 4.740 -0.160 0.000 0.272 305 N C 0.128 175.473 175.510 -0.274 0.000 1.040 305 N CA -0.102 52.864 53.050 -0.139 0.000 0.956 305 N CB 1.424 39.834 38.487 -0.129 0.000 1.108 305 N HN 0.578 nan 8.380 nan 0.000 0.481 306 Q N 1.655 121.258 119.800 -0.328 0.000 2.293 306 Q HA 0.187 4.431 4.340 -0.160 0.000 0.251 306 Q C -0.761 174.837 176.000 -0.670 0.000 0.930 306 Q CA -0.170 55.409 55.803 -0.372 0.000 0.893 306 Q CB 0.607 29.218 28.738 -0.212 0.000 1.215 306 Q HN 0.538 nan 8.270 nan 0.000 0.425 307 H N 1.873 120.641 119.070 -0.503 0.000 2.821 307 H HA 0.392 4.853 4.556 -0.159 0.000 0.373 307 H C -1.217 173.876 175.328 -0.391 0.000 1.165 307 H CA -0.762 54.969 56.048 -0.529 0.000 1.154 307 H CB 2.051 31.291 29.762 -0.870 0.000 1.765 307 H HN 0.679 nan 8.280 nan 0.000 0.549 308 E N 1.070 121.247 120.200 -0.038 0.000 2.263 308 E HA 0.478 4.732 4.350 -0.160 0.000 0.268 308 E C -0.932 175.727 176.600 0.099 0.000 0.884 308 E CA -0.756 55.663 56.400 0.031 0.000 0.766 308 E CB 1.787 31.487 29.700 0.000 0.000 1.196 308 E HN 0.804 nan 8.360 nan 0.000 0.416 309 G N 3.344 112.229 108.800 0.143 0.000 2.938 309 G HA2 0.670 4.535 3.960 -0.160 0.000 0.258 309 G HA3 0.670 4.535 3.960 -0.160 0.000 0.258 309 G C -1.054 173.898 174.900 0.086 0.000 1.356 309 G CA -0.715 44.458 45.100 0.122 0.000 1.052 309 G HN 0.571 nan 8.290 nan 0.000 0.550 310 I N -0.721 119.893 120.570 0.073 0.000 2.769 310 I HA 0.459 4.533 4.170 -0.160 0.000 0.298 310 I C -0.671 175.480 176.117 0.057 0.000 1.128 310 I CA -1.200 60.134 61.300 0.057 0.000 1.031 310 I CB 2.210 40.236 38.000 0.043 0.000 1.235 310 I HN 0.305 nan 8.210 nan 0.000 0.423 311 I N 5.694 126.295 120.570 0.052 0.000 2.533 311 I HA 0.057 4.132 4.170 -0.160 0.000 0.284 311 I C 1.342 177.486 176.117 0.046 0.000 1.109 311 I CA 0.200 61.531 61.300 0.051 0.000 1.412 311 I CB 1.391 39.418 38.000 0.046 0.000 1.396 311 I HN 0.726 nan 8.210 nan 0.000 0.543 312 T N 0.458 115.042 114.554 0.049 0.000 3.010 312 T HA 0.108 4.362 4.350 -0.160 0.000 0.252 312 T C 0.681 175.410 174.700 0.048 0.000 1.047 312 T CA 0.076 62.201 62.100 0.042 0.000 1.140 312 T CB 0.236 69.129 68.868 0.040 0.000 0.885 312 T HN 0.465 nan 8.240 nan 0.000 0.464 313 S N -0.047 115.686 115.700 0.055 0.000 2.614 313 S HA 0.684 5.059 4.470 -0.160 0.000 0.275 313 S C -0.397 174.222 174.600 0.033 0.000 1.161 313 S CA -0.872 57.359 58.200 0.051 0.000 0.969 313 S CB 1.944 65.180 63.200 0.061 0.000 1.059 313 S HN 0.758 nan 8.310 nan 0.000 0.482 314 G N 0.680 109.495 108.800 0.025 0.000 2.524 314 G HA2 0.774 4.639 3.960 -0.160 0.000 0.310 314 G HA3 0.774 4.639 3.960 -0.160 0.000 0.310 314 G C -0.911 173.990 174.900 0.003 0.000 1.279 314 G CA -0.511 44.590 45.100 0.002 0.000 0.974 314 G HN 0.648 nan 8.290 nan 0.000 0.484 315 T N -0.454 114.085 114.554 -0.025 0.000 2.711 315 T HA 0.557 4.811 4.350 -0.160 0.000 0.302 315 T C -1.905 172.812 174.700 0.030 0.000 1.373 315 T CA -0.516 61.590 62.100 0.010 0.000 1.000 315 T CB 1.201 70.066 68.868 -0.004 0.000 1.483 315 T HN 0.486 nan 8.240 nan 0.000 0.499 316 F N 2.218 122.124 119.950 -0.074 0.000 2.408 316 F HA 0.656 5.087 4.527 -0.160 0.000 0.344 316 F C 0.293 176.016 175.800 -0.128 0.000 1.112 316 F CA -0.408 57.542 58.000 -0.083 0.000 1.096 316 F CB 1.342 40.300 39.000 -0.069 0.000 1.129 316 F HN 0.348 nan 8.300 nan 0.000 0.486 317 S N 7.767 123.029 115.700 -0.730 0.000 2.410 317 S HA 0.377 4.751 4.470 -0.160 0.000 0.304 317 S C -1.948 172.223 174.600 -0.715 0.000 1.095 317 S CA -1.504 56.361 58.200 -0.557 0.000 1.089 317 S CB 0.968 63.914 63.200 -0.423 0.000 0.968 317 S HN 0.528 nan 8.310 nan 0.000 0.480 318 P HA 0.007 nan 4.420 nan 0.000 0.221 318 P C 1.156 178.345 177.300 -0.184 0.000 1.150 318 P CA 0.861 63.814 63.100 -0.245 0.000 0.800 318 P CB 0.089 31.557 31.700 -0.386 0.000 0.787 319 T N -0.751 113.713 114.554 -0.150 0.000 2.896 319 T HA -0.011 4.244 4.350 -0.160 0.000 0.263 319 T C 1.450 176.106 174.700 -0.073 0.000 1.050 319 T CA 0.967 63.076 62.100 0.016 0.000 1.140 319 T CB -0.506 68.455 68.868 0.154 0.000 0.877 319 T HN -0.030 nan 8.240 nan 0.000 0.457 320 L N 0.208 121.332 121.223 -0.164 0.000 2.249 320 L HA 0.361 4.605 4.340 -0.160 0.000 0.207 320 L C 1.992 178.622 176.870 -0.400 0.000 1.090 320 L CA 1.084 55.820 54.840 -0.174 0.000 0.802 320 L CB -0.783 41.248 42.059 -0.047 0.000 0.947 320 L HN 0.465 nan 8.230 nan 0.000 0.453 321 G N -1.993 106.492 108.800 -0.525 0.000 2.137 321 G HA2 -0.294 3.570 3.960 -0.160 0.000 0.237 321 G HA3 -0.294 3.570 3.960 -0.160 0.000 0.237 321 G C -0.225 174.250 174.900 -0.707 0.000 1.002 321 G CA 0.064 44.832 45.100 -0.552 0.000 0.702 321 G HN 0.186 nan 8.290 nan 0.000 0.515 322 Y N -0.725 119.172 120.300 -0.673 0.000 2.597 322 Y HA 0.712 5.165 4.550 -0.162 0.000 0.340 322 Y C 0.302 175.885 175.900 -0.529 0.000 1.097 322 Y CA -1.146 56.732 58.100 -0.370 0.000 1.037 322 Y CB 1.462 39.803 38.460 -0.197 0.000 1.305 322 Y HN 0.258 nan 8.280 nan 0.000 0.463 323 S N 3.112 118.805 115.700 -0.012 0.000 2.548 323 S HA 0.717 5.091 4.470 -0.160 0.000 0.277 323 S C -0.490 174.032 174.600 -0.130 0.000 1.315 323 S CA -0.410 57.760 58.200 -0.050 0.000 1.050 323 S CB -0.460 62.786 63.200 0.077 0.000 0.918 323 S HN 0.538 nan 8.310 nan 0.000 0.497 324 I N 1.236 121.656 120.570 -0.250 0.000 3.002 324 I HA 0.993 5.067 4.170 -0.160 0.000 0.310 324 I C -0.626 175.313 176.117 -0.297 0.000 1.087 324 I CA -1.341 59.711 61.300 -0.413 0.000 1.017 324 I CB 1.973 39.364 38.000 -1.015 0.000 1.226 324 I HN 0.714 nan 8.210 nan 0.000 0.443 325 A N 4.066 126.764 122.820 -0.203 0.000 2.574 325 A HA 0.727 4.952 4.320 -0.160 0.000 0.297 325 A C -1.362 176.318 177.584 0.161 0.000 1.062 325 A CA -0.649 51.374 52.037 -0.024 0.000 0.686 325 A CB 1.598 20.610 19.000 0.020 0.000 1.285 325 A HN 0.747 nan 8.150 nan 0.000 0.403 326 L N 1.128 122.439 121.223 0.147 0.000 2.334 326 L HA 0.746 4.990 4.340 -0.160 0.000 0.277 326 L C 0.458 177.391 176.870 0.105 0.000 1.075 326 L CA -0.272 54.669 54.840 0.167 0.000 0.804 326 L CB 1.673 43.825 42.059 0.155 0.000 1.174 326 L HN 0.942 nan 8.230 nan 0.000 0.438 327 A N 3.363 126.239 122.820 0.093 0.000 2.520 327 A HA 0.619 4.843 4.320 -0.160 0.000 0.298 327 A C -1.054 176.568 177.584 0.063 0.000 1.051 327 A CA -0.707 51.373 52.037 0.072 0.000 0.690 327 A CB 1.715 20.759 19.000 0.073 0.000 1.281 327 A HN 0.740 nan 8.150 nan 0.000 0.402 328 R N 1.214 121.750 120.500 0.059 0.000 2.229 328 R HA 0.600 4.845 4.340 -0.160 0.000 0.328 328 R C -0.869 175.474 176.300 0.072 0.000 1.009 328 R CA -0.194 55.940 56.100 0.056 0.000 0.864 328 R CB 0.815 31.142 30.300 0.045 0.000 1.085 328 R HN 1.052 nan 8.270 nan 0.000 0.453 329 V N 2.061 122.020 119.914 0.076 0.000 2.925 329 V HA 0.669 4.693 4.120 -0.160 0.000 0.311 329 V C -2.796 173.372 176.094 0.122 0.000 1.104 329 V CA -2.952 59.419 62.300 0.120 0.000 0.954 329 V CB 1.954 33.843 31.823 0.110 0.000 1.022 329 V HN 0.656 nan 8.190 nan 0.000 0.427 330 P HA 0.160 nan 4.420 nan 0.000 0.268 330 P C -0.258 177.107 177.300 0.108 0.000 1.208 330 P CA 0.101 63.291 63.100 0.151 0.000 0.777 330 P CB 0.323 32.128 31.700 0.175 0.000 0.875 331 E N 0.932 121.163 120.200 0.052 0.000 2.437 331 E HA 0.163 4.418 4.350 -0.160 0.000 0.263 331 E C 1.422 178.018 176.600 -0.007 0.000 1.030 331 E CA 1.424 57.828 56.400 0.007 0.000 0.934 331 E CB -0.062 29.643 29.700 0.008 0.000 0.943 331 E HN 0.820 nan 8.360 nan 0.000 0.444 332 G N 2.682 111.445 108.800 -0.062 0.000 2.176 332 G HA2 -0.284 3.580 3.960 -0.160 0.000 0.232 332 G HA3 -0.284 3.580 3.960 -0.160 0.000 0.232 332 G C 0.449 175.238 174.900 -0.185 0.000 0.986 332 G CA 0.107 45.167 45.100 -0.066 0.000 0.643 332 G HN 0.551 nan 8.290 nan 0.000 0.522 333 I N 1.631 121.916 120.570 -0.476 0.000 2.872 333 I HA 0.453 4.527 4.170 -0.160 0.000 0.291 333 I C 1.350 177.124 176.117 -0.572 0.000 1.216 333 I CA 0.894 61.485 61.300 -1.183 0.000 1.424 333 I CB 0.547 37.923 38.000 -1.039 0.000 1.351 333 I HN 0.207 nan 8.210 nan 0.000 0.592 334 G N 4.525 113.020 108.800 -0.507 0.000 2.773 334 G HA2 0.180 4.044 3.960 -0.160 0.000 0.186 334 G HA3 0.180 4.044 3.960 -0.160 0.000 0.186 334 G C 0.388 175.172 174.900 -0.192 0.000 1.411 334 G CA -0.162 44.799 45.100 -0.231 0.000 1.054 334 G HN 0.743 nan 8.290 nan 0.000 0.579 335 E N -0.755 119.378 120.200 -0.111 0.000 2.358 335 E HA 0.089 4.343 4.350 -0.160 0.000 0.195 335 E C 0.729 177.288 176.600 -0.068 0.000 1.010 335 E CA 0.900 57.250 56.400 -0.083 0.000 0.856 335 E CB 0.222 29.889 29.700 -0.056 0.000 0.795 335 E HN 0.472 nan 8.360 nan 0.000 0.504 336 T N -2.485 112.033 114.554 -0.060 0.000 2.883 336 T HA 0.807 5.061 4.350 -0.160 0.000 0.296 336 T C -0.590 174.110 174.700 -0.001 0.000 1.117 336 T CA -0.707 61.378 62.100 -0.025 0.000 1.006 336 T CB 2.343 71.209 68.868 -0.003 0.000 1.191 336 T HN 0.008 nan 8.240 nan 0.000 0.508 337 A N 0.754 123.594 122.820 0.033 0.000 2.515 337 A HA 0.809 5.033 4.320 -0.160 0.000 0.299 337 A C -1.849 175.783 177.584 0.080 0.000 1.179 337 A CA -0.940 51.154 52.037 0.096 0.000 0.656 337 A CB 1.181 20.240 19.000 0.099 0.000 1.306 337 A HN 0.820 nan 8.150 nan 0.000 0.459 338 I N 0.775 121.404 120.570 0.099 0.000 2.545 338 I HA 0.518 4.592 4.170 -0.160 0.000 0.292 338 I C -1.002 175.154 176.117 0.064 0.000 1.040 338 I CA -0.567 60.773 61.300 0.067 0.000 1.068 338 I CB 1.576 39.613 38.000 0.062 0.000 1.251 338 I HN 0.339 nan 8.210 nan 0.000 0.424 339 V N 5.410 125.353 119.914 0.047 0.000 2.540 339 V HA 0.300 4.324 4.120 -0.160 0.000 0.302 339 V C 0.139 176.253 176.094 0.035 0.000 1.035 339 V CA -0.769 61.557 62.300 0.044 0.000 0.873 339 V CB 1.919 33.767 31.823 0.041 0.000 0.992 339 V HN 0.734 nan 8.190 nan 0.000 0.428 340 Q N 4.383 124.203 119.800 0.033 0.000 2.324 340 Q HA 0.426 4.671 4.340 -0.160 0.000 0.257 340 Q C -1.050 174.965 176.000 0.025 0.000 1.080 340 Q CA 0.086 55.905 55.803 0.026 0.000 0.907 340 Q CB 0.387 29.138 28.738 0.023 0.000 1.274 340 Q HN 0.671 nan 8.270 nan 0.000 0.434 341 I N 5.461 126.044 120.570 0.023 0.000 2.433 341 I HA 0.326 4.400 4.170 -0.160 0.000 0.292 341 I C 0.523 176.651 176.117 0.019 0.000 1.001 341 I CA -0.865 60.449 61.300 0.022 0.000 1.119 341 I CB 1.408 39.423 38.000 0.024 0.000 1.289 341 I HN 0.849 nan 8.210 nan 0.000 0.438 342 R N 4.278 124.788 120.500 0.017 0.000 3.692 342 R HA -0.292 3.953 4.340 -0.160 0.000 0.302 342 R C -0.080 176.228 176.300 0.014 0.000 0.595 342 R CA 1.964 58.073 56.100 0.015 0.000 1.154 342 R CB -1.197 29.110 30.300 0.013 0.000 0.832 342 R HN 0.847 nan 8.270 nan 0.000 0.575 343 N N 2.171 120.878 118.700 0.013 0.000 2.577 343 N HA 0.160 4.805 4.740 -0.160 0.000 0.285 343 N C -0.858 174.659 175.510 0.011 0.000 1.658 343 N CA -0.175 52.882 53.050 0.011 0.000 0.865 343 N CB 1.357 39.849 38.487 0.009 0.000 1.419 343 N HN 0.440 nan 8.380 nan 0.000 0.495 344 R N -0.471 120.037 120.500 0.013 0.000 2.698 344 R HA 0.463 4.707 4.340 -0.160 0.000 0.275 344 R C -1.184 175.126 176.300 0.016 0.000 1.001 344 R CA -0.852 55.256 56.100 0.014 0.000 0.896 344 R CB 1.530 31.837 30.300 0.013 0.000 1.218 344 R HN -0.176 nan 8.270 nan 0.000 0.462 345 E N 3.785 123.995 120.200 0.016 0.000 2.046 345 E HA 0.218 4.472 4.350 -0.160 0.000 0.279 345 E C -0.352 176.260 176.600 0.020 0.000 0.989 345 E CA -0.449 55.963 56.400 0.020 0.000 0.798 345 E CB 1.130 30.842 29.700 0.020 0.000 1.086 345 E HN 0.424 nan 8.360 nan 0.000 0.399 346 M N 4.884 124.497 119.600 0.022 0.000 2.108 346 M HA 0.278 4.663 4.480 -0.160 0.000 0.354 346 M C -2.206 174.105 176.300 0.018 0.000 1.229 346 M CA -2.616 52.695 55.300 0.018 0.000 1.081 346 M CB 0.683 33.294 32.600 0.019 0.000 1.606 346 M HN -0.032 nan 8.290 nan 0.000 0.467 347 P HA 0.204 nan 4.420 nan 0.000 0.268 347 P C -0.689 176.608 177.300 -0.005 0.000 1.205 347 P CA -0.134 62.970 63.100 0.007 0.000 0.771 347 P CB 0.630 32.330 31.700 -0.001 0.000 0.858 348 V N -0.158 119.755 119.914 -0.001 0.000 3.040 348 V HA 0.574 4.599 4.120 -0.160 0.000 0.312 348 V C -0.330 175.751 176.094 -0.021 0.000 1.115 348 V CA -1.311 60.980 62.300 -0.015 0.000 0.998 348 V CB 2.162 33.987 31.823 0.005 0.000 1.042 348 V HN 0.273 nan 8.190 nan 0.000 0.433 349 K N 1.614 121.993 120.400 -0.035 0.000 2.174 349 K HA 0.708 4.933 4.320 -0.160 0.000 0.275 349 K C -0.972 175.619 176.600 -0.015 0.000 1.015 349 K CA -0.565 55.702 56.287 -0.035 0.000 0.933 349 K CB 1.926 34.395 32.500 -0.050 0.000 1.025 349 K HN 0.624 nan 8.250 nan 0.000 0.463 350 V N 2.797 122.690 119.914 -0.034 0.000 2.427 350 V HA 0.333 4.357 4.120 -0.160 0.000 0.286 350 V C 0.279 176.340 176.094 -0.055 0.000 1.034 350 V CA -0.458 61.816 62.300 -0.043 0.000 0.893 350 V CB 1.255 33.022 31.823 -0.093 0.000 0.982 350 V HN 1.037 nan 8.190 nan 0.000 0.452 351 T N 1.743 116.262 114.554 -0.058 0.000 2.838 351 T HA 0.566 4.820 4.350 -0.160 0.000 0.292 351 T C -0.413 174.195 174.700 -0.153 0.000 1.113 351 T CA -1.089 60.948 62.100 -0.105 0.000 1.008 351 T CB 1.488 70.285 68.868 -0.119 0.000 1.259 351 T HN 0.430 nan 8.240 nan 0.000 0.520 352 K N 1.589 121.875 120.400 -0.190 0.000 2.397 352 K HA 0.204 4.428 4.320 -0.160 0.000 0.265 352 K C -2.078 174.322 176.600 -0.332 0.000 0.982 352 K CA -1.264 54.895 56.287 -0.212 0.000 0.931 352 K CB 0.103 32.480 32.500 -0.205 0.000 0.943 352 K HN 0.433 nan 8.250 nan 0.000 0.501 353 P HA 0.054 nan 4.420 nan 0.000 0.218 353 P C -1.100 175.983 177.300 -0.362 0.000 1.793 353 P CA 0.224 63.168 63.100 -0.260 0.000 0.941 353 P CB 0.155 31.816 31.700 -0.065 0.000 1.919 354 V N 0.700 120.181 119.914 -0.722 0.000 3.023 354 V HA 0.369 4.393 4.120 -0.160 0.000 0.294 354 V C -0.740 174.907 176.094 -0.745 0.000 1.324 354 V CA -0.473 61.513 62.300 -0.525 0.000 0.979 354 V CB 1.539 33.214 31.823 -0.247 0.000 1.093 354 V HN -0.031 nan 8.190 nan 0.000 0.434 355 F N 4.186 124.116 119.950 -0.034 0.000 2.699 355 F HA 0.538 4.963 4.527 -0.171 0.000 0.295 355 F C 0.351 176.139 175.800 -0.020 0.000 1.052 355 F CA 0.017 58.003 58.000 -0.024 0.000 1.239 355 F CB 1.053 40.042 39.000 -0.019 0.000 1.018 355 F HN 0.299 nan 8.300 nan 0.000 0.627 356 V N 1.372 121.369 119.914 0.139 0.000 2.623 356 V HA 0.528 4.552 4.120 -0.160 0.000 0.304 356 V C -0.693 175.412 176.094 0.018 0.000 1.054 356 V CA -0.853 61.492 62.300 0.074 0.000 0.882 356 V CB 2.393 34.270 31.823 0.090 0.000 1.002 356 V HN 0.043 nan 8.190 nan 0.000 0.424 357 R N 2.643 123.139 120.500 -0.007 0.000 2.621 357 R HA 0.442 4.687 4.340 -0.160 0.000 0.284 357 R C 0.245 176.529 176.300 -0.026 0.000 0.998 357 R CA -0.721 55.360 56.100 -0.032 0.000 0.895 357 R CB 1.686 31.952 30.300 -0.057 0.000 1.195 357 R HN 0.914 nan 8.270 nan 0.000 0.450 358 N N 1.149 119.831 118.700 -0.030 0.000 2.693 358 N HA -0.311 4.333 4.740 -0.160 0.000 0.250 358 N C 0.571 176.068 175.510 -0.022 0.000 1.033 358 N CA 0.767 53.802 53.050 -0.026 0.000 0.747 358 N CB -0.365 38.106 38.487 -0.027 0.000 0.964 358 N HN 1.043 nan 8.380 nan 0.000 0.540 359 G N -1.509 107.280 108.800 -0.018 0.000 2.391 359 G HA2 -0.236 3.629 3.960 -0.160 0.000 0.204 359 G HA3 -0.236 3.629 3.960 -0.160 0.000 0.204 359 G C -0.047 174.851 174.900 -0.003 0.000 1.012 359 G CA 0.296 45.386 45.100 -0.016 0.000 0.651 359 G HN 0.329 nan 8.290 nan 0.000 0.494 360 K N 0.496 120.896 120.400 0.001 0.000 2.400 360 K HA 0.817 5.041 4.320 -0.160 0.000 0.246 360 K C 0.326 176.939 176.600 0.022 0.000 0.995 360 K CA 0.071 56.365 56.287 0.011 0.000 0.840 360 K CB 1.869 34.371 32.500 0.004 0.000 1.293 360 K HN 0.839 nan 8.250 nan 0.000 0.445 361 A N 0.820 123.660 122.820 0.034 0.000 2.580 361 A HA 0.134 4.358 4.320 -0.160 0.000 0.244 361 A C 0.116 177.717 177.584 0.028 0.000 1.045 361 A CA -0.148 51.919 52.037 0.050 0.000 0.761 361 A CB -0.653 18.382 19.000 0.058 0.000 0.962 361 A HN 0.522 nan 8.150 nan 0.000 0.512 362 V N 1.707 121.632 119.914 0.019 0.000 2.258 362 V HA 0.603 4.627 4.120 -0.160 0.000 0.258 362 V C 0.721 176.808 176.094 -0.012 0.000 1.121 362 V CA -0.340 61.952 62.300 -0.015 0.000 0.942 362 V CB -0.741 31.053 31.823 -0.049 0.000 1.170 362 V HN 1.152 nan 8.190 nan 0.000 0.487 363 A N 0.000 122.823 122.820 0.005 0.000 2.254 363 A HA 0.000 4.224 4.320 -0.160 0.000 0.244 363 A CA 0.000 52.050 52.037 0.021 0.000 0.836 363 A CB 0.000 19.022 19.000 0.037 0.000 0.831 363 A HN 0.000 nan 8.150 nan 0.000 0.486