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 1r6x_1_A DATA FIRST_RESID 2 DATA SEQUENCE PAPHGGILQD LIARDALKKN ELLSEAQSSD ILVWNLTPRQ LCDIELILNG DATA SEQUENCE GFSPLTGFLN ENDYSSVVTD SRLADGTLWT IPITLDVDEA FANQIKPDTR DATA SEQUENCE IALFQDDEIP IAILTVQDVY KPNKTIEAEK VFRGDPEHPA ISYLFNVAGD DATA SEQUENCE YYVGGSLEAI QLPQHYDYPG LRKTPAQLRL EFQSRQWDRV VAFQTRNPMH DATA SEQUENCE RAHRELTVRA AREANAKVLI HPVVGLTKPG DIDHHTRVRV YQEIIKRYPN DATA SEQUENCE GIAFLSLLPL AMRMSGDREA VWHAIIRKNY GASHFIVGRD HAGPGKNSKG DATA SEQUENCE VDFYGPYDAQ ELVESYKHEL DIEVVPFRMV TYLPDEDRYA PIDQIDTTKT DATA SEQUENCE RTLNISGTEL RRRLRVGGEI PEWFSYPEVV KILRES 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.341 177.300 0.068 0.000 1.155 2 P CA 0.000 63.143 63.100 0.072 0.000 0.800 2 P CB 0.000 31.741 31.700 0.068 0.000 0.726 3 A N 1.252 124.107 122.820 0.059 0.000 2.407 3 A HA 0.606 4.926 4.320 -0.000 0.000 0.248 3 A C -2.243 175.385 177.584 0.073 0.000 1.082 3 A CA -0.783 51.287 52.037 0.054 0.000 0.785 3 A CB -0.760 18.266 19.000 0.044 0.000 1.020 3 A HN 0.344 nan 8.150 nan 0.000 0.489 4 P HA 0.085 nan 4.420 nan 0.000 0.271 4 P C -0.411 176.974 177.300 0.142 0.000 1.233 4 P CA 0.106 63.261 63.100 0.092 0.000 0.789 4 P CB 0.261 31.993 31.700 0.054 0.000 0.951 5 H N 0.764 119.880 119.070 0.076 0.000 2.975 5 H HA 0.324 4.880 4.556 -0.000 0.000 0.303 5 H C 1.518 176.893 175.328 0.079 0.000 1.023 5 H CA 1.820 57.925 56.048 0.094 0.000 1.473 5 H CB -0.744 29.112 29.762 0.156 0.000 1.498 5 H HN 0.684 nan 8.280 nan 0.000 0.549 6 G N 2.703 111.377 108.800 -0.210 0.000 2.194 6 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.236 6 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.236 6 G C 1.251 176.111 174.900 -0.067 0.000 0.987 6 G CA 0.678 45.672 45.100 -0.178 0.000 0.635 6 G HN 1.738 nan 8.290 nan 0.000 0.520 7 G N -0.892 107.897 108.800 -0.019 0.000 2.268 7 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.240 7 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.240 7 G C 0.296 175.195 174.900 -0.002 0.000 1.010 7 G CA 0.617 45.715 45.100 -0.003 0.000 0.618 7 G HN 1.469 nan 8.290 nan 0.000 0.516 8 I N 0.963 121.528 120.570 -0.008 0.000 2.465 8 I HA 0.516 4.686 4.170 -0.000 0.000 0.291 8 I C -0.186 175.925 176.117 -0.009 0.000 1.014 8 I CA -1.114 60.179 61.300 -0.012 0.000 1.093 8 I CB 1.955 39.942 38.000 -0.023 0.000 1.267 8 I HN 0.067 nan 8.210 nan 0.000 0.431 9 L N 6.691 127.903 121.223 -0.018 0.000 2.342 9 L HA 0.188 4.528 4.340 -0.000 0.000 0.285 9 L C 0.372 177.217 176.870 -0.041 0.000 1.095 9 L CA 0.241 55.062 54.840 -0.031 0.000 0.843 9 L CB 0.133 42.160 42.059 -0.053 0.000 1.201 9 L HN 0.497 nan 8.230 nan 0.000 0.445 10 Q N 3.350 123.128 119.800 -0.036 0.000 3.254 10 Q HA 0.054 4.394 4.340 -0.000 0.000 0.315 10 Q C -0.559 175.404 176.000 -0.062 0.000 1.405 10 Q CA 0.030 55.806 55.803 -0.045 0.000 0.966 10 Q CB -0.316 28.397 28.738 -0.040 0.000 1.706 10 Q HN 0.547 nan 8.270 nan 0.000 0.525 11 D N 1.618 121.976 120.400 -0.068 0.000 2.435 11 D HA 0.035 4.675 4.640 -0.000 0.000 0.230 11 D C 0.915 177.176 176.300 -0.065 0.000 1.215 11 D CA -0.086 53.866 54.000 -0.080 0.000 0.947 11 D CB 0.287 41.037 40.800 -0.084 0.000 1.048 11 D HN 0.327 nan 8.370 nan 0.000 0.512 12 L N 3.348 124.532 121.223 -0.065 0.000 2.275 12 L HA -0.124 4.216 4.340 -0.000 0.000 0.215 12 L C 2.074 178.915 176.870 -0.049 0.000 1.119 12 L CA 0.202 55.009 54.840 -0.054 0.000 0.790 12 L CB -0.192 41.834 42.059 -0.054 0.000 0.919 12 L HN 0.456 nan 8.230 nan 0.000 0.443 13 I N 0.785 121.322 120.570 -0.056 0.000 2.179 13 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 13 I C 2.851 178.941 176.117 -0.045 0.000 1.088 13 I CA 1.709 62.979 61.300 -0.050 0.000 1.357 13 I CB -1.218 36.750 38.000 -0.054 0.000 1.051 13 I HN 0.186 nan 8.210 nan 0.000 0.409 14 A N 0.489 123.279 122.820 -0.049 0.000 1.898 14 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 14 A C 2.538 180.100 177.584 -0.038 0.000 1.181 14 A CA 1.419 53.429 52.037 -0.044 0.000 0.620 14 A CB -0.630 18.340 19.000 -0.050 0.000 0.819 14 A HN 0.324 nan 8.150 nan 0.000 0.442 15 R N -0.297 120.179 120.500 -0.039 0.000 2.081 15 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 15 R C 0.264 176.547 176.300 -0.028 0.000 1.131 15 R CA 1.806 57.887 56.100 -0.033 0.000 0.960 15 R CB -0.181 30.098 30.300 -0.034 0.000 0.856 15 R HN 0.397 nan 8.270 nan 0.000 0.436 16 D N -0.235 120.148 120.400 -0.029 0.000 2.342 16 D HA 0.114 4.753 4.640 -0.000 0.000 0.221 16 D C 1.164 177.449 176.300 -0.024 0.000 1.101 16 D CA 0.412 54.398 54.000 -0.024 0.000 0.837 16 D CB 0.727 41.513 40.800 -0.023 0.000 0.938 16 D HN 0.282 nan 8.370 nan 0.000 0.508 17 A N 0.823 123.627 122.820 -0.026 0.000 1.917 17 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 17 A C 2.045 179.617 177.584 -0.021 0.000 1.182 17 A CA 0.989 53.011 52.037 -0.025 0.000 0.633 17 A CB -0.690 18.294 19.000 -0.027 0.000 0.819 17 A HN 0.303 nan 8.150 nan 0.000 0.448 18 L N -0.825 120.387 121.223 -0.018 0.000 2.622 18 L HA -0.064 4.276 4.340 -0.000 0.000 0.233 18 L C 1.554 178.417 176.870 -0.012 0.000 1.156 18 L CA 1.363 56.194 54.840 -0.015 0.000 0.866 18 L CB -0.276 41.775 42.059 -0.014 0.000 0.980 18 L HN 0.636 nan 8.230 nan 0.000 0.448 19 K N -1.060 119.332 120.400 -0.013 0.000 2.592 19 K HA 0.108 4.428 4.320 -0.000 0.000 0.203 19 K C 1.323 177.916 176.600 -0.012 0.000 1.070 19 K CA -0.295 55.986 56.287 -0.010 0.000 1.062 19 K CB 0.346 32.841 32.500 -0.008 0.000 0.814 19 K HN -0.072 nan 8.250 nan 0.000 0.502 20 K N 1.750 122.141 120.400 -0.016 0.000 2.032 20 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 20 K C 1.312 177.902 176.600 -0.016 0.000 1.048 20 K CA 1.812 58.088 56.287 -0.020 0.000 0.927 20 K CB 0.003 32.489 32.500 -0.023 0.000 0.712 20 K HN 0.174 nan 8.250 nan 0.000 0.441 21 N N 1.052 119.745 118.700 -0.012 0.000 2.104 21 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 21 N C 1.696 177.204 175.510 -0.003 0.000 1.024 21 N CA 1.280 54.326 53.050 -0.007 0.000 0.853 21 N CB -0.185 38.299 38.487 -0.005 0.000 1.008 21 N HN 0.421 nan 8.380 nan 0.000 0.424 22 E N 0.833 121.032 120.200 -0.002 0.000 2.072 22 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 22 E C 2.040 178.643 176.600 0.005 0.000 0.985 22 E CA 0.597 56.999 56.400 0.003 0.000 0.801 22 E CB 0.019 29.720 29.700 0.002 0.000 0.750 22 E HN 0.262 nan 8.360 nan 0.000 0.452 23 L N 0.541 121.763 121.223 -0.001 0.000 2.093 23 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 23 L C 2.630 179.496 176.870 -0.007 0.000 1.085 23 L CA 0.313 55.151 54.840 -0.002 0.000 0.755 23 L CB -0.343 41.710 42.059 -0.010 0.000 0.904 23 L HN 0.261 nan 8.230 nan 0.000 0.435 24 L N -0.664 120.550 121.223 -0.016 0.000 2.017 24 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 24 L C 2.742 179.616 176.870 0.006 0.000 1.073 24 L CA 1.957 56.784 54.840 -0.022 0.000 0.745 24 L CB -0.668 41.377 42.059 -0.024 0.000 0.894 24 L HN 0.172 nan 8.230 nan 0.000 0.432 25 S N -0.859 114.850 115.700 0.014 0.000 2.359 25 S HA -0.297 4.173 4.470 -0.000 0.000 0.224 25 S C 2.088 176.714 174.600 0.042 0.000 1.035 25 S CA 1.707 59.923 58.200 0.028 0.000 1.018 25 S CB -0.437 62.776 63.200 0.021 0.000 0.876 25 S HN 0.668 nan 8.310 nan 0.000 0.448 26 E N 0.357 120.580 120.200 0.039 0.000 2.077 26 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 26 E C 2.087 178.738 176.600 0.085 0.000 0.989 26 E CA 1.068 57.500 56.400 0.053 0.000 0.800 26 E CB -0.486 29.240 29.700 0.043 0.000 0.746 26 E HN 0.601 nan 8.360 nan 0.000 0.452 27 A N 0.647 123.516 122.820 0.081 0.000 2.019 27 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 27 A C 1.905 179.652 177.584 0.272 0.000 1.164 27 A CA 1.492 53.614 52.037 0.142 0.000 0.644 27 A CB -0.333 18.658 19.000 -0.014 0.000 0.805 27 A HN 0.385 nan 8.150 nan 0.000 0.449 28 Q N 0.497 120.408 119.800 0.185 0.000 2.360 28 Q HA 0.085 4.425 4.340 -0.000 0.000 0.202 28 Q C 0.481 176.555 176.000 0.124 0.000 0.915 28 Q CA 0.249 56.172 55.803 0.199 0.000 0.943 28 Q CB 0.131 28.951 28.738 0.137 0.000 1.064 28 Q HN 0.731 nan 8.270 nan 0.000 0.511 29 S N 0.100 115.863 115.700 0.104 0.000 2.579 29 S HA 0.050 4.520 4.470 -0.000 0.000 0.275 29 S C 1.238 175.874 174.600 0.060 0.000 1.345 29 S CA -0.071 58.170 58.200 0.069 0.000 1.031 29 S CB 1.420 64.656 63.200 0.060 0.000 0.892 29 S HN 0.270 nan 8.310 nan 0.000 0.529 30 S N 0.194 115.917 115.700 0.038 0.000 2.489 30 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 30 S C 1.091 175.706 174.600 0.024 0.000 0.995 30 S CA 0.594 58.809 58.200 0.024 0.000 0.934 30 S CB -0.537 62.672 63.200 0.015 0.000 0.771 30 S HN 0.905 nan 8.310 nan 0.000 0.522 31 D N 0.489 120.907 120.400 0.030 0.000 2.350 31 D HA 0.143 4.782 4.640 -0.000 0.000 0.213 31 D C 0.674 176.996 176.300 0.037 0.000 1.031 31 D CA -0.323 53.693 54.000 0.027 0.000 0.861 31 D CB -0.113 40.700 40.800 0.022 0.000 0.926 31 D HN 0.491 nan 8.370 nan 0.000 0.520 32 I N 1.361 121.965 120.570 0.057 0.000 2.519 32 I HA 0.098 4.268 4.170 -0.000 0.000 0.287 32 I C -0.266 175.907 176.117 0.093 0.000 1.047 32 I CA -0.818 60.529 61.300 0.078 0.000 1.381 32 I CB 1.199 39.264 38.000 0.108 0.000 1.417 32 I HN -0.163 nan 8.210 nan 0.000 0.540 33 L N 8.269 129.551 121.223 0.099 0.000 2.453 33 L HA 0.252 4.592 4.340 -0.000 0.000 0.272 33 L C -0.733 176.282 176.870 0.242 0.000 1.182 33 L CA 0.498 55.421 54.840 0.137 0.000 0.858 33 L CB 0.939 43.044 42.059 0.075 0.000 1.120 33 L HN 0.349 nan 8.230 nan 0.000 0.474 34 V N 5.597 125.675 119.914 0.272 0.000 2.555 34 V HA 0.411 4.531 4.120 -0.000 0.000 0.302 34 V C -0.885 175.408 176.094 0.332 0.000 1.038 34 V CA -0.682 61.768 62.300 0.250 0.000 0.887 34 V CB 1.809 33.601 31.823 -0.051 0.000 0.991 34 V HN 0.844 nan 8.190 nan 0.000 0.434 35 W N 5.692 127.046 121.300 0.091 0.000 2.619 35 W HA 0.402 5.062 4.660 -0.000 0.000 0.327 35 W C -0.805 175.681 176.519 -0.054 0.000 1.027 35 W CA -0.731 56.514 57.345 -0.166 0.000 1.233 35 W CB 1.682 30.994 29.460 -0.248 0.000 1.370 35 W HN 0.690 nan 8.180 nan 0.000 0.453 36 N N 6.128 124.323 118.700 -0.842 0.000 2.408 36 N HA 0.178 4.917 4.740 -0.000 0.000 0.257 36 N C -0.268 174.801 175.510 -0.736 0.000 1.064 36 N CA -0.299 52.412 53.050 -0.565 0.000 0.952 36 N CB 0.714 38.907 38.487 -0.490 0.000 1.093 36 N HN 0.428 nan 8.380 nan 0.000 0.490 37 L N 2.687 123.787 121.223 -0.206 0.000 2.490 37 L HA 0.047 4.387 4.340 -0.000 0.000 0.274 37 L C 1.403 178.266 176.870 -0.012 0.000 1.201 37 L CA -0.157 54.696 54.840 0.022 0.000 0.869 37 L CB 0.428 42.574 42.059 0.146 0.000 1.123 37 L HN 0.582 nan 8.230 nan 0.000 0.484 38 T N -0.342 114.269 114.554 0.095 0.000 2.816 38 T HA 0.241 4.591 4.350 -0.000 0.000 0.282 38 T C -1.822 172.949 174.700 0.117 0.000 0.993 38 T CA -1.697 60.456 62.100 0.089 0.000 0.994 38 T CB 1.162 70.130 68.868 0.167 0.000 1.025 38 T HN 0.340 nan 8.240 nan 0.000 0.529 39 P HA -0.098 nan 4.420 nan 0.000 0.215 39 P C 1.705 179.083 177.300 0.130 0.000 1.157 39 P CA 1.063 64.229 63.100 0.110 0.000 0.874 39 P CB 0.052 31.816 31.700 0.108 0.000 0.790 40 R N -0.234 120.363 120.500 0.162 0.000 2.092 40 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 40 R C 2.288 178.698 176.300 0.183 0.000 1.119 40 R CA 1.437 57.616 56.100 0.132 0.000 0.970 40 R CB -0.385 29.941 30.300 0.043 0.000 0.864 40 R HN 0.219 nan 8.270 nan 0.000 0.440 41 Q N 0.027 119.954 119.800 0.211 0.000 2.170 41 Q HA -0.167 4.173 4.340 -0.000 0.000 0.203 41 Q C 2.008 178.165 176.000 0.262 0.000 0.976 41 Q CA 1.115 57.076 55.803 0.264 0.000 0.858 41 Q CB -0.037 28.840 28.738 0.231 0.000 0.907 41 Q HN 0.231 nan 8.270 nan 0.000 0.433 42 L N -0.140 121.191 121.223 0.180 0.000 2.093 42 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 42 L C 2.036 178.977 176.870 0.117 0.000 1.085 42 L CA 1.550 56.467 54.840 0.129 0.000 0.755 42 L CB -0.428 41.676 42.059 0.076 0.000 0.904 42 L HN 0.287 nan 8.230 nan 0.000 0.435 43 C N -0.565 118.813 119.300 0.130 0.000 2.453 43 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 43 C C 2.356 177.413 174.990 0.111 0.000 1.262 43 C CA 0.627 59.711 59.018 0.110 0.000 1.718 43 C CB -0.945 26.863 27.740 0.114 0.000 2.031 43 C HN 0.553 nan 8.230 nan 0.000 0.480 44 D N 0.596 121.132 120.400 0.227 0.000 2.097 44 D HA -0.096 4.544 4.640 -0.000 0.000 0.195 44 D C 1.880 178.243 176.300 0.104 0.000 0.989 44 D CA 0.949 55.143 54.000 0.323 0.000 0.827 44 D CB -0.496 40.614 40.800 0.516 0.000 0.966 44 D HN 0.453 nan 8.370 nan 0.000 0.456 45 I N 0.727 121.390 120.570 0.155 0.000 2.394 45 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 45 I C 2.221 178.304 176.117 -0.056 0.000 1.136 45 I CA 1.062 62.392 61.300 0.049 0.000 1.425 45 I CB 0.101 38.231 38.000 0.217 0.000 1.079 45 I HN -0.023 nan 8.210 nan 0.000 0.425 46 E N 0.787 120.959 120.200 -0.047 0.000 2.077 46 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 46 E C 2.211 178.702 176.600 -0.181 0.000 0.989 46 E CA 1.213 57.569 56.400 -0.074 0.000 0.800 46 E CB -0.068 29.629 29.700 -0.005 0.000 0.746 46 E HN 0.526 nan 8.360 nan 0.000 0.452 47 L N 0.510 121.516 121.223 -0.361 0.000 2.291 47 L HA -0.076 4.264 4.340 -0.000 0.000 0.214 47 L C 2.340 178.856 176.870 -0.590 0.000 1.120 47 L CA 0.448 54.898 54.840 -0.650 0.000 0.799 47 L CB -0.229 41.008 42.059 -1.370 0.000 0.925 47 L HN 0.264 nan 8.230 nan 0.000 0.446 48 I N -0.230 120.097 120.570 -0.406 0.000 2.193 48 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 48 I C 2.356 178.384 176.117 -0.147 0.000 1.084 48 I CA 1.142 62.337 61.300 -0.176 0.000 1.365 48 I CB -0.161 37.718 38.000 -0.201 0.000 1.064 48 I HN 0.171 nan 8.210 nan 0.000 0.410 49 L N 1.093 122.230 121.223 -0.144 0.000 2.131 49 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 49 L C 1.945 178.751 176.870 -0.106 0.000 1.092 49 L CA 1.807 56.584 54.840 -0.104 0.000 0.759 49 L CB -0.831 41.180 42.059 -0.080 0.000 0.903 49 L HN 0.534 nan 8.230 nan 0.000 0.435 50 N N -0.835 117.785 118.700 -0.133 0.000 2.322 50 N HA 0.045 4.785 4.740 -0.000 0.000 0.194 50 N C 1.271 176.675 175.510 -0.177 0.000 1.126 50 N CA 0.585 53.549 53.050 -0.143 0.000 0.845 50 N CB 0.626 39.033 38.487 -0.135 0.000 0.976 50 N HN 0.237 nan 8.380 nan 0.000 0.475 51 G N -0.099 108.614 108.800 -0.144 0.000 2.176 51 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.253 51 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.253 51 G C 0.921 175.762 174.900 -0.098 0.000 0.979 51 G CA 0.098 45.132 45.100 -0.110 0.000 0.641 51 G HN 0.520 nan 8.290 nan 0.000 0.530 52 G N -0.126 108.575 108.800 -0.165 0.000 2.448 52 G HA2 0.065 4.025 3.960 -0.000 0.000 0.219 52 G HA3 0.065 4.025 3.960 -0.000 0.000 0.219 52 G C 1.165 176.269 174.900 0.340 0.000 1.127 52 G CA 1.039 46.105 45.100 -0.057 0.000 0.766 52 G HN 0.601 nan 8.290 nan 0.000 0.552 53 F N 1.454 121.507 119.950 0.173 0.000 2.668 53 F HA 0.257 4.783 4.527 -0.000 0.000 0.297 53 F C 0.812 176.736 175.800 0.207 0.000 1.124 53 F CA -0.982 57.242 58.000 0.374 0.000 1.353 53 F CB 0.440 39.642 39.000 0.336 0.000 0.992 53 F HN -0.080 nan 8.300 nan 0.000 0.524 54 S N 3.085 118.973 115.700 0.312 0.000 2.558 54 S HA -0.039 4.431 4.470 -0.000 0.000 0.291 54 S C -1.172 173.588 174.600 0.267 0.000 1.306 54 S CA -0.694 57.609 58.200 0.172 0.000 1.056 54 S CB 0.512 63.786 63.200 0.123 0.000 0.836 54 S HN 0.201 nan 8.310 nan 0.000 0.504 55 P HA 0.074 nan 4.420 nan 0.000 0.245 55 P C -0.201 177.015 177.300 -0.140 0.000 1.212 55 P CA 0.027 63.092 63.100 -0.059 0.000 0.774 55 P CB 0.058 31.697 31.700 -0.101 0.000 0.999 56 L N 1.507 122.587 121.223 -0.239 0.000 2.525 56 L HA 0.033 4.373 4.340 -0.000 0.000 0.278 56 L C 1.647 178.434 176.870 -0.138 0.000 1.218 56 L CA 1.466 56.147 54.840 -0.265 0.000 0.878 56 L CB -0.095 41.752 42.059 -0.354 0.000 1.127 56 L HN 0.037 nan 8.230 nan 0.000 0.492 57 T N -1.328 113.145 114.554 -0.136 0.000 3.231 57 T HA 0.654 5.004 4.350 -0.000 0.000 0.292 57 T C 0.325 174.961 174.700 -0.106 0.000 1.001 57 T CA 0.098 62.138 62.100 -0.100 0.000 0.920 57 T CB 0.066 68.891 68.868 -0.073 0.000 1.140 57 T HN 0.827 nan 8.240 nan 0.000 0.525 58 G N 0.576 109.283 108.800 -0.156 0.000 2.341 58 G HA2 0.486 4.446 3.960 -0.000 0.000 0.299 58 G HA3 0.486 4.446 3.960 -0.000 0.000 0.299 58 G C -1.948 172.805 174.900 -0.245 0.000 1.274 58 G CA -1.046 43.956 45.100 -0.163 0.000 0.853 58 G HN 0.145 nan 8.290 nan 0.000 0.493 59 F N 0.813 120.771 119.950 0.012 0.000 2.385 59 F HA 0.519 5.046 4.527 -0.000 0.000 0.336 59 F C 1.151 176.955 175.800 0.007 0.000 1.100 59 F CA -0.585 57.418 58.000 0.006 0.000 1.116 59 F CB 1.319 40.313 39.000 -0.010 0.000 1.166 59 F HN 0.130 nan 8.300 nan 0.000 0.511 60 L N 3.781 125.110 121.223 0.177 0.000 2.499 60 L HA 0.004 4.344 4.340 -0.000 0.000 0.273 60 L C 0.175 177.186 176.870 0.235 0.000 1.195 60 L CA -0.424 54.504 54.840 0.147 0.000 0.882 60 L CB -0.164 41.989 42.059 0.157 0.000 1.133 60 L HN 0.680 nan 8.230 nan 0.000 0.483 61 N N 1.342 120.138 118.700 0.161 0.000 2.347 61 N HA -0.011 4.729 4.740 -0.000 0.000 0.253 61 N C 0.563 176.073 175.510 0.001 0.000 1.274 61 N CA -0.588 52.551 53.050 0.147 0.000 0.941 61 N CB 0.494 39.016 38.487 0.057 0.000 1.200 61 N HN 0.589 nan 8.380 nan 0.000 0.514 62 E N -0.528 119.400 120.200 -0.454 0.000 2.153 62 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 62 E C 1.255 177.749 176.600 -0.176 0.000 0.988 62 E CA 0.893 56.869 56.400 -0.706 0.000 0.811 62 E CB -0.111 28.882 29.700 -1.179 0.000 0.746 62 E HN 0.692 nan 8.360 nan 0.000 0.466 63 N N 0.082 118.708 118.700 -0.122 0.000 2.058 63 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 63 N C 1.394 176.891 175.510 -0.022 0.000 1.037 63 N CA 1.465 54.479 53.050 -0.060 0.000 0.848 63 N CB 0.021 38.478 38.487 -0.050 0.000 1.021 63 N HN 0.170 nan 8.380 nan 0.000 0.422 64 D N -0.307 120.094 120.400 0.001 0.000 2.123 64 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 64 D C 1.698 178.031 176.300 0.055 0.000 0.976 64 D CA 0.646 54.652 54.000 0.010 0.000 0.831 64 D CB -0.375 40.418 40.800 -0.011 0.000 0.974 64 D HN 0.393 nan 8.370 nan 0.000 0.469 65 Y N 1.727 122.022 120.300 -0.007 0.000 2.128 65 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 65 Y C 2.542 178.456 175.900 0.024 0.000 1.154 65 Y CA 1.947 60.079 58.100 0.053 0.000 1.149 65 Y CB -0.527 38.037 38.460 0.173 0.000 0.976 65 Y HN -0.154 nan 8.280 nan 0.000 0.505 66 S N -0.856 114.779 115.700 -0.109 0.000 2.370 66 S HA -0.208 4.262 4.470 -0.000 0.000 0.226 66 S C 2.247 176.735 174.600 -0.186 0.000 1.033 66 S CA 1.723 59.797 58.200 -0.210 0.000 1.011 66 S CB -0.703 62.455 63.200 -0.070 0.000 0.852 66 S HN 0.617 nan 8.310 nan 0.000 0.457 67 S N 0.423 116.060 115.700 -0.105 0.000 2.383 67 S HA -0.038 4.432 4.470 -0.000 0.000 0.227 67 S C 1.865 176.415 174.600 -0.083 0.000 1.026 67 S CA 1.221 59.377 58.200 -0.074 0.000 0.981 67 S CB -0.370 62.808 63.200 -0.036 0.000 0.818 67 S HN 0.412 nan 8.310 nan 0.000 0.472 68 V N 1.356 121.216 119.914 -0.090 0.000 2.307 68 V HA -0.130 3.990 4.120 -0.000 0.000 0.245 68 V C 2.306 178.298 176.094 -0.170 0.000 1.045 68 V CA 1.372 63.631 62.300 -0.069 0.000 1.024 68 V CB -0.683 31.151 31.823 0.019 0.000 0.651 68 V HN 0.321 nan 8.190 nan 0.000 0.449 69 V N -0.211 119.522 119.914 -0.302 0.000 2.287 69 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 69 V C 2.490 178.457 176.094 -0.212 0.000 1.053 69 V CA 2.823 64.921 62.300 -0.336 0.000 1.027 69 V CB -0.819 30.701 31.823 -0.506 0.000 0.646 69 V HN 0.606 nan 8.190 nan 0.000 0.447 70 T N -1.238 113.217 114.554 -0.166 0.000 2.983 70 T HA -0.027 4.323 4.350 -0.000 0.000 0.250 70 T C 1.259 175.921 174.700 -0.063 0.000 1.037 70 T CA 1.064 63.104 62.100 -0.101 0.000 1.142 70 T CB -0.093 68.727 68.868 -0.081 0.000 0.876 70 T HN 0.453 nan 8.240 nan 0.000 0.455 71 D N 0.752 121.119 120.400 -0.055 0.000 2.398 71 D HA 0.225 4.865 4.640 -0.000 0.000 0.210 71 D C 0.351 176.649 176.300 -0.004 0.000 1.094 71 D CA 0.086 54.076 54.000 -0.017 0.000 0.839 71 D CB 0.381 41.175 40.800 -0.010 0.000 0.963 71 D HN 0.054 nan 8.370 nan 0.000 0.506 72 S N 0.520 116.198 115.700 -0.036 0.000 3.587 72 S HA -0.225 4.245 4.470 -0.000 0.000 0.337 72 S C 0.239 174.822 174.600 -0.028 0.000 1.119 72 S CA 0.769 58.939 58.200 -0.050 0.000 0.976 72 S CB -0.867 62.316 63.200 -0.029 0.000 0.922 72 S HN 0.424 nan 8.310 nan 0.000 0.503 73 R N -0.874 119.634 120.500 0.013 0.000 2.707 73 R HA 0.619 4.959 4.340 -0.000 0.000 0.272 73 R C -0.298 176.034 176.300 0.054 0.000 1.011 73 R CA -0.985 55.145 56.100 0.050 0.000 0.893 73 R CB 1.048 31.364 30.300 0.028 0.000 1.233 73 R HN 0.115 nan 8.270 nan 0.000 0.464 74 L N 1.049 122.310 121.223 0.063 0.000 2.476 74 L HA 0.181 4.521 4.340 -0.000 0.000 0.255 74 L C 1.668 178.533 176.870 -0.009 0.000 1.218 74 L CA 0.143 54.986 54.840 0.004 0.000 0.819 74 L CB 0.537 42.571 42.059 -0.042 0.000 1.119 74 L HN 0.902 nan 8.230 nan 0.000 0.485 75 A N 0.833 123.640 122.820 -0.023 0.000 2.024 75 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 75 A C 1.554 179.126 177.584 -0.019 0.000 1.164 75 A CA 1.810 53.834 52.037 -0.022 0.000 0.643 75 A CB -0.660 18.324 19.000 -0.026 0.000 0.806 75 A HN 0.932 nan 8.150 nan 0.000 0.451 76 D N -2.332 118.053 120.400 -0.024 0.000 2.349 76 D HA 0.273 4.912 4.640 -0.000 0.000 0.224 76 D C 1.145 177.437 176.300 -0.014 0.000 1.029 76 D CA 0.983 54.969 54.000 -0.022 0.000 0.879 76 D CB -0.517 40.263 40.800 -0.033 0.000 0.906 76 D HN 0.787 nan 8.370 nan 0.000 0.528 77 G N -0.644 108.153 108.800 -0.005 0.000 2.194 77 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.236 77 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.236 77 G C 0.382 175.292 174.900 0.016 0.000 0.987 77 G CA 0.185 45.289 45.100 0.008 0.000 0.635 77 G HN 0.445 nan 8.290 nan 0.000 0.520 78 T N 2.101 116.659 114.554 0.007 0.000 2.870 78 T HA 0.430 4.779 4.350 -0.000 0.000 0.300 78 T C 0.541 175.309 174.700 0.115 0.000 0.989 78 T CA -0.085 62.023 62.100 0.014 0.000 1.139 78 T CB 1.623 70.459 68.868 -0.053 0.000 0.920 78 T HN 0.678 nan 8.240 nan 0.000 0.537 79 L N 4.963 126.279 121.223 0.156 0.000 2.559 79 L HA 0.210 4.550 4.340 -0.000 0.000 0.274 79 L C -0.692 176.363 176.870 0.309 0.000 1.205 79 L CA 0.440 55.349 54.840 0.115 0.000 0.907 79 L CB -0.285 41.758 42.059 -0.026 0.000 1.153 79 L HN 0.734 nan 8.230 nan 0.000 0.490 80 W N 5.723 126.974 121.300 -0.081 0.000 3.698 80 W HA 0.118 4.778 4.660 -0.000 0.000 0.315 80 W C 0.021 176.439 176.519 -0.168 0.000 1.129 80 W CA 0.120 57.411 57.345 -0.089 0.000 1.299 80 W CB 1.664 31.093 29.460 -0.053 0.000 1.181 80 W HN 0.716 nan 8.180 nan 0.000 0.423 81 T N 1.041 115.249 114.554 -0.577 0.000 3.037 81 T HA 0.248 4.598 4.350 -0.000 0.000 0.252 81 T C 0.583 174.995 174.700 -0.482 0.000 1.073 81 T CA 0.422 62.271 62.100 -0.417 0.000 1.091 81 T CB 0.703 69.372 68.868 -0.332 0.000 0.935 81 T HN 0.146 nan 8.240 nan 0.000 0.488 82 I N 3.933 124.027 120.570 -0.792 0.000 2.382 82 I HA 0.412 4.582 4.170 -0.000 0.000 0.286 82 I C -2.655 173.254 176.117 -0.345 0.000 1.002 82 I CA -3.290 57.572 61.300 -0.729 0.000 1.135 82 I CB 1.531 38.674 38.000 -1.428 0.000 1.288 82 I HN -0.005 nan 8.210 nan 0.000 0.448 83 P HA 0.197 nan 4.420 nan 0.000 0.271 83 P C -0.727 176.616 177.300 0.072 0.000 1.226 83 P CA -0.118 63.042 63.100 0.100 0.000 0.765 83 P CB 1.141 32.969 31.700 0.213 0.000 0.835 84 I N 4.315 124.965 120.570 0.134 0.000 2.405 84 I HA 0.257 4.427 4.170 -0.000 0.000 0.280 84 I C 0.870 177.115 176.117 0.212 0.000 1.027 84 I CA -0.214 61.184 61.300 0.163 0.000 1.161 84 I CB 0.802 38.917 38.000 0.192 0.000 1.300 84 I HN 0.363 nan 8.210 nan 0.000 0.463 85 T N 3.147 117.752 114.554 0.085 0.000 2.916 85 T HA 0.642 4.992 4.350 -0.000 0.000 0.292 85 T C -0.615 173.906 174.700 -0.299 0.000 1.064 85 T CA -0.831 61.195 62.100 -0.123 0.000 1.011 85 T CB 2.484 70.848 68.868 -0.840 0.000 1.152 85 T HN 0.215 nan 8.240 nan 0.000 0.510 86 L N 3.399 124.285 121.223 -0.561 0.000 2.288 86 L HA 0.354 4.694 4.340 -0.000 0.000 0.283 86 L C -0.446 176.107 176.870 -0.528 0.000 1.072 86 L CA -0.411 53.928 54.840 -0.835 0.000 0.862 86 L CB -0.026 41.373 42.059 -1.099 0.000 1.245 86 L HN 0.750 nan 8.230 nan 0.000 0.432 87 D N 5.171 125.355 120.400 -0.359 0.000 2.277 87 D HA 0.375 5.015 4.640 -0.000 0.000 0.249 87 D C -0.097 176.092 176.300 -0.185 0.000 1.134 87 D CA -0.334 53.604 54.000 -0.104 0.000 0.863 87 D CB 1.944 42.791 40.800 0.078 0.000 1.143 87 D HN 0.312 nan 8.370 nan 0.000 0.458 88 V N -0.807 118.990 119.914 -0.195 0.000 3.141 88 V HA 0.511 4.631 4.120 -0.000 0.000 0.312 88 V C -0.310 175.820 176.094 0.061 0.000 1.157 88 V CA -1.124 60.988 62.300 -0.312 0.000 1.041 88 V CB 2.060 33.461 31.823 -0.702 0.000 1.071 88 V HN 0.684 nan 8.190 nan 0.000 0.441 89 D N -0.003 120.494 120.400 0.162 0.000 2.354 89 D HA 0.113 4.753 4.640 -0.000 0.000 0.247 89 D C 0.725 177.045 176.300 0.034 0.000 1.138 89 D CA 0.083 54.188 54.000 0.174 0.000 0.958 89 D CB 2.160 43.070 40.800 0.184 0.000 1.144 89 D HN 0.871 nan 8.370 nan 0.000 0.458 90 E N 0.662 120.821 120.200 -0.068 0.000 2.070 90 E HA -0.268 4.082 4.350 -0.000 0.000 0.197 90 E C 1.990 178.402 176.600 -0.314 0.000 1.004 90 E CA 1.619 57.725 56.400 -0.490 0.000 0.805 90 E CB -0.242 29.329 29.700 -0.216 0.000 0.744 90 E HN 0.594 nan 8.360 nan 0.000 0.451 91 A N 0.363 123.130 122.820 -0.087 0.000 1.902 91 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 91 A C 2.036 179.618 177.584 -0.003 0.000 1.181 91 A CA 1.424 53.441 52.037 -0.034 0.000 0.623 91 A CB -0.927 18.094 19.000 0.035 0.000 0.818 91 A HN 0.518 nan 8.150 nan 0.000 0.443 92 F N 0.843 120.760 119.950 -0.056 0.000 2.134 92 F HA -0.035 4.492 4.527 -0.000 0.000 0.299 92 F C 2.538 178.268 175.800 -0.116 0.000 1.097 92 F CA 1.022 59.011 58.000 -0.019 0.000 1.264 92 F CB -0.400 38.657 39.000 0.096 0.000 1.001 92 F HN 0.244 nan 8.300 nan 0.000 0.479 93 A N 0.114 122.847 122.820 -0.146 0.000 1.972 93 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 93 A C 1.896 179.315 177.584 -0.274 0.000 1.169 93 A CA 2.002 53.883 52.037 -0.260 0.000 0.635 93 A CB -1.008 17.744 19.000 -0.413 0.000 0.810 93 A HN 0.509 nan 8.150 nan 0.000 0.446 94 N N 0.030 118.572 118.700 -0.263 0.000 2.289 94 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 94 N C 1.604 177.006 175.510 -0.180 0.000 1.016 94 N CA 1.347 54.281 53.050 -0.193 0.000 0.872 94 N CB -0.209 38.185 38.487 -0.154 0.000 0.973 94 N HN 0.685 nan 8.380 nan 0.000 0.433 95 Q N -0.365 119.286 119.800 -0.248 0.000 2.403 95 Q HA 0.178 4.518 4.340 -0.000 0.000 0.203 95 Q C -0.150 175.696 176.000 -0.256 0.000 0.932 95 Q CA 0.335 55.990 55.803 -0.246 0.000 0.945 95 Q CB 0.586 29.139 28.738 -0.309 0.000 1.045 95 Q HN 0.402 nan 8.270 nan 0.000 0.511 96 I N 2.319 122.731 120.570 -0.262 0.000 2.437 96 I HA 0.299 4.469 4.170 -0.000 0.000 0.298 96 I C -0.089 175.964 176.117 -0.107 0.000 0.984 96 I CA -0.873 60.308 61.300 -0.197 0.000 1.214 96 I CB 1.174 39.046 38.000 -0.214 0.000 1.365 96 I HN -0.071 nan 8.210 nan 0.000 0.469 97 K N 4.314 124.672 120.400 -0.070 0.000 2.509 97 K HA 0.624 4.944 4.320 -0.000 0.000 0.266 97 K C -3.240 173.351 176.600 -0.016 0.000 0.987 97 K CA -2.169 54.097 56.287 -0.035 0.000 0.868 97 K CB 1.202 33.682 32.500 -0.033 0.000 1.421 97 K HN 0.048 nan 8.250 nan 0.000 0.444 98 P HA 0.060 nan 4.420 nan 0.000 0.265 98 P C -0.568 176.735 177.300 0.006 0.000 1.187 98 P CA 0.747 63.853 63.100 0.010 0.000 0.766 98 P CB 0.202 31.910 31.700 0.012 0.000 0.820 99 D N -1.368 119.039 120.400 0.012 0.000 2.748 99 D HA -0.120 4.520 4.640 -0.000 0.000 0.189 99 D C -0.224 176.082 176.300 0.011 0.000 0.982 99 D CA 1.132 55.139 54.000 0.012 0.000 1.017 99 D CB -1.909 38.896 40.800 0.008 0.000 1.076 99 D HN 0.354 nan 8.370 nan 0.000 0.446 100 T N 1.640 116.197 114.554 0.004 0.000 2.916 100 T HA 0.236 4.586 4.350 -0.000 0.000 0.303 100 T C 0.778 175.492 174.700 0.023 0.000 1.025 100 T CA 0.174 62.275 62.100 0.001 0.000 1.142 100 T CB 0.907 69.760 68.868 -0.026 0.000 0.947 100 T HN 0.046 nan 8.240 nan 0.000 0.544 101 R N 2.635 123.156 120.500 0.034 0.000 2.346 101 R HA 0.568 4.907 4.340 -0.000 0.000 0.311 101 R C -0.418 175.933 176.300 0.085 0.000 0.983 101 R CA -0.495 55.640 56.100 0.058 0.000 0.880 101 R CB 1.036 31.369 30.300 0.054 0.000 1.100 101 R HN 0.556 nan 8.270 nan 0.000 0.453 102 I N 1.836 122.478 120.570 0.120 0.000 2.465 102 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 102 I C -0.069 176.180 176.117 0.220 0.000 1.014 102 I CA -0.968 60.445 61.300 0.188 0.000 1.093 102 I CB 2.137 40.275 38.000 0.231 0.000 1.267 102 I HN 0.599 nan 8.210 nan 0.000 0.431 103 A N 7.714 130.701 122.820 0.278 0.000 2.309 103 A HA 0.661 4.981 4.320 -0.000 0.000 0.290 103 A C -0.453 177.387 177.584 0.425 0.000 1.206 103 A CA -0.347 51.883 52.037 0.321 0.000 0.850 103 A CB 0.160 19.438 19.000 0.463 0.000 1.118 103 A HN 0.690 nan 8.150 nan 0.000 0.523 104 L N 3.109 124.505 121.223 0.289 0.000 2.264 104 L HA 0.496 4.836 4.340 -0.000 0.000 0.289 104 L C -0.914 176.076 176.870 0.200 0.000 1.044 104 L CA -0.215 54.814 54.840 0.315 0.000 0.807 104 L CB 0.639 42.854 42.059 0.260 0.000 1.192 104 L HN 0.612 nan 8.230 nan 0.000 0.425 105 F N 1.303 121.285 119.950 0.055 0.000 2.523 105 F HA 0.456 4.983 4.527 -0.000 0.000 0.329 105 F C 0.324 176.112 175.800 -0.020 0.000 1.061 105 F CA -0.554 57.450 58.000 0.007 0.000 0.967 105 F CB 1.788 40.775 39.000 -0.022 0.000 1.218 105 F HN 0.391 nan 8.300 nan 0.000 0.480 106 Q N 1.369 121.258 119.800 0.148 0.000 2.316 106 Q HA 0.272 4.612 4.340 -0.000 0.000 0.264 106 Q C -0.953 175.101 176.000 0.090 0.000 0.987 106 Q CA -0.517 55.328 55.803 0.071 0.000 0.852 106 Q CB 1.178 29.919 28.738 0.006 0.000 1.287 106 Q HN 0.745 nan 8.270 nan 0.000 0.448 107 D N 3.369 123.797 120.400 0.047 0.000 2.811 107 D HA -0.225 4.414 4.640 -0.000 0.000 0.231 107 D C -0.315 176.004 176.300 0.033 0.000 1.157 107 D CA 1.675 55.696 54.000 0.035 0.000 0.716 107 D CB -0.853 39.984 40.800 0.062 0.000 1.077 107 D HN 0.989 nan 8.370 nan 0.000 0.428 108 D N -1.062 119.354 120.400 0.026 0.000 2.955 108 D HA -0.239 4.401 4.640 -0.000 0.000 0.226 108 D C 0.838 177.157 176.300 0.032 0.000 1.178 108 D CA 1.857 55.837 54.000 -0.034 0.000 0.808 108 D CB -0.095 40.642 40.800 -0.106 0.000 1.099 108 D HN 0.561 nan 8.370 nan 0.000 0.421 109 E N -1.315 119.019 120.200 0.223 0.000 2.640 109 E HA 0.236 4.586 4.350 -0.000 0.000 0.197 109 E C 0.614 177.430 176.600 0.360 0.000 0.925 109 E CA -0.015 56.542 56.400 0.261 0.000 1.604 109 E CB 0.482 30.255 29.700 0.121 0.000 1.769 109 E HN 0.332 nan 8.360 nan 0.000 0.965 110 I N 4.301 125.018 120.570 0.245 0.000 2.312 110 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 110 I C -2.503 173.434 176.117 -0.300 0.000 1.008 110 I CA -2.095 59.215 61.300 0.017 0.000 1.226 110 I CB 1.324 39.322 38.000 -0.004 0.000 1.371 110 I HN -0.331 nan 8.210 nan 0.000 0.468 111 P HA 0.123 nan 4.420 nan 0.000 0.271 111 P C 0.321 177.367 177.300 -0.423 0.000 1.233 111 P CA 0.015 62.550 63.100 -0.942 0.000 0.764 111 P CB 0.819 32.108 31.700 -0.686 0.000 0.825 112 I N 2.075 122.446 120.570 -0.332 0.000 3.039 112 I HA 0.320 4.490 4.170 -0.000 0.000 0.270 112 I C 1.029 177.093 176.117 -0.089 0.000 1.150 112 I CA 0.589 61.801 61.300 -0.147 0.000 1.448 112 I CB -0.810 37.152 38.000 -0.064 0.000 1.197 112 I HN 0.287 nan 8.210 nan 0.000 0.450 113 A N 0.512 123.296 122.820 -0.061 0.000 2.540 113 A HA 0.658 4.978 4.320 -0.000 0.000 0.291 113 A C -1.575 176.030 177.584 0.034 0.000 1.083 113 A CA -0.408 51.627 52.037 -0.004 0.000 0.650 113 A CB 1.348 20.373 19.000 0.042 0.000 1.292 113 A HN -0.057 nan 8.150 nan 0.000 0.435 114 I N 1.127 121.727 120.570 0.050 0.000 2.406 114 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 114 I C -0.853 175.321 176.117 0.094 0.000 0.999 114 I CA -0.393 60.953 61.300 0.077 0.000 1.124 114 I CB 1.153 39.186 38.000 0.055 0.000 1.289 114 I HN 0.631 nan 8.210 nan 0.000 0.441 115 L N 6.470 127.768 121.223 0.124 0.000 2.295 115 L HA 0.522 4.862 4.340 -0.000 0.000 0.285 115 L C -0.001 176.926 176.870 0.096 0.000 1.035 115 L CA 0.318 55.235 54.840 0.128 0.000 0.806 115 L CB 1.549 43.708 42.059 0.166 0.000 1.214 115 L HN 0.548 nan 8.230 nan 0.000 0.426 116 T N 4.762 119.363 114.554 0.077 0.000 2.753 116 T HA 0.375 4.725 4.350 -0.000 0.000 0.297 116 T C -0.177 174.558 174.700 0.058 0.000 0.981 116 T CA -0.359 61.775 62.100 0.057 0.000 0.956 116 T CB 0.755 69.648 68.868 0.041 0.000 0.936 116 T HN 0.389 nan 8.240 nan 0.000 0.463 117 V N 4.927 124.871 119.914 0.050 0.000 2.585 117 V HA 0.038 4.158 4.120 -0.000 0.000 0.296 117 V C 1.144 177.265 176.094 0.045 0.000 1.035 117 V CA 0.418 62.747 62.300 0.048 0.000 1.084 117 V CB 0.898 32.737 31.823 0.027 0.000 0.953 117 V HN 0.919 nan 8.190 nan 0.000 0.483 118 Q N 2.021 121.857 119.800 0.060 0.000 2.442 118 Q HA 0.170 4.510 4.340 -0.000 0.000 0.228 118 Q C -0.142 175.895 176.000 0.062 0.000 0.902 118 Q CA 0.519 56.354 55.803 0.052 0.000 0.933 118 Q CB 0.676 29.447 28.738 0.053 0.000 1.071 118 Q HN 1.014 nan 8.270 nan 0.000 0.562 119 D N -1.500 118.960 120.400 0.100 0.000 2.671 119 D HA 0.360 5.000 4.640 -0.000 0.000 0.273 119 D C -1.178 175.238 176.300 0.192 0.000 1.264 119 D CA -0.760 53.321 54.000 0.135 0.000 0.788 119 D CB 1.427 42.307 40.800 0.133 0.000 1.324 119 D HN -0.166 nan 8.370 nan 0.000 0.424 120 V N 0.894 120.930 119.914 0.203 0.000 2.569 120 V HA 0.657 4.777 4.120 -0.000 0.000 0.301 120 V C -1.334 174.911 176.094 0.252 0.000 1.044 120 V CA -0.712 61.679 62.300 0.151 0.000 0.874 120 V CB 0.938 32.789 31.823 0.047 0.000 1.002 120 V HN 0.702 nan 8.190 nan 0.000 0.424 121 Y N 1.468 121.797 120.300 0.048 0.000 2.615 121 Y HA 0.730 5.280 4.550 -0.000 0.000 0.341 121 Y C -0.645 175.177 175.900 -0.131 0.000 1.089 121 Y CA -1.830 56.266 58.100 -0.006 0.000 1.049 121 Y CB 1.824 40.258 38.460 -0.044 0.000 1.296 121 Y HN 0.480 nan 8.280 nan 0.000 0.470 122 K N 4.315 124.635 120.400 -0.133 0.000 2.347 122 K HA 0.430 4.750 4.320 -0.000 0.000 0.262 122 K C -2.698 173.700 176.600 -0.337 0.000 1.052 122 K CA -2.026 53.943 56.287 -0.531 0.000 0.946 122 K CB 0.697 32.847 32.500 -0.583 0.000 1.220 122 K HN 0.608 nan 8.250 nan 0.000 0.450 123 P HA 0.008 nan 4.420 nan 0.000 0.274 123 P C -0.972 176.210 177.300 -0.197 0.000 1.231 123 P CA -0.409 62.507 63.100 -0.308 0.000 0.790 123 P CB 0.656 31.898 31.700 -0.763 0.000 0.951 124 N N 2.384 121.075 118.700 -0.016 0.000 2.415 124 N HA 0.020 4.760 4.740 -0.000 0.000 0.250 124 N C 0.778 176.300 175.510 0.019 0.000 1.127 124 N CA 0.011 53.063 53.050 0.003 0.000 0.945 124 N CB 0.212 38.724 38.487 0.042 0.000 1.196 124 N HN 0.259 nan 8.380 nan 0.000 0.499 125 K N 1.370 121.743 120.400 -0.044 0.000 2.283 125 K HA -0.048 4.272 4.320 -0.000 0.000 0.202 125 K C 1.264 177.883 176.600 0.033 0.000 1.048 125 K CA 1.101 57.308 56.287 -0.134 0.000 0.948 125 K CB 0.285 32.487 32.500 -0.495 0.000 0.742 125 K HN 0.464 nan 8.250 nan 0.000 0.458 126 T N 1.646 116.334 114.554 0.224 0.000 2.777 126 T HA -0.048 4.302 4.350 -0.000 0.000 0.266 126 T C 1.846 176.642 174.700 0.160 0.000 1.040 126 T CA 0.913 63.195 62.100 0.303 0.000 1.141 126 T CB -0.081 68.921 68.868 0.223 0.000 0.868 126 T HN 0.140 nan 8.240 nan 0.000 0.444 127 I N 0.867 121.493 120.570 0.094 0.000 2.252 127 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 127 I C 2.729 178.853 176.117 0.012 0.000 1.102 127 I CA 1.307 62.633 61.300 0.043 0.000 1.385 127 I CB -0.343 37.670 38.000 0.021 0.000 1.064 127 I HN 0.328 nan 8.210 nan 0.000 0.414 128 E N 1.305 121.525 120.200 0.032 0.000 2.051 128 E HA -0.245 4.104 4.350 -0.000 0.000 0.192 128 E C 2.297 178.885 176.600 -0.020 0.000 0.991 128 E CA 1.384 57.778 56.400 -0.011 0.000 0.799 128 E CB -0.024 29.752 29.700 0.128 0.000 0.748 128 E HN 0.471 nan 8.360 nan 0.000 0.449 129 A N 1.230 124.125 122.820 0.125 0.000 1.902 129 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 129 A C 2.030 179.707 177.584 0.154 0.000 1.181 129 A CA 1.569 53.761 52.037 0.258 0.000 0.623 129 A CB -0.446 18.783 19.000 0.382 0.000 0.818 129 A HN 0.239 nan 8.150 nan 0.000 0.443 130 E N 0.125 120.385 120.200 0.101 0.000 2.028 130 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 130 E C 2.045 178.644 176.600 -0.002 0.000 0.988 130 E CA 1.331 57.767 56.400 0.060 0.000 0.799 130 E CB -0.336 29.397 29.700 0.055 0.000 0.755 130 E HN 0.640 nan 8.360 nan 0.000 0.447 131 K N 0.413 120.782 120.400 -0.052 0.000 2.062 131 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 131 K C 2.247 178.744 176.600 -0.172 0.000 1.051 131 K CA 0.894 57.125 56.287 -0.094 0.000 0.941 131 K CB 0.123 32.559 32.500 -0.107 0.000 0.719 131 K HN -0.055 nan 8.250 nan 0.000 0.440 132 V N 0.028 119.740 119.914 -0.336 0.000 2.500 132 V HA -0.076 4.044 4.120 -0.000 0.000 0.243 132 V C 1.358 177.100 176.094 -0.586 0.000 1.039 132 V CA 1.375 63.309 62.300 -0.610 0.000 1.053 132 V CB -0.240 30.913 31.823 -1.117 0.000 0.695 132 V HN 0.182 nan 8.190 nan 0.000 0.463 133 F N -0.783 119.118 119.950 -0.082 0.000 2.661 133 F HA 0.416 4.943 4.527 -0.000 0.000 0.306 133 F C 1.337 177.071 175.800 -0.109 0.000 1.094 133 F CA -0.361 57.524 58.000 -0.192 0.000 1.254 133 F CB 0.226 38.934 39.000 -0.487 0.000 1.040 133 F HN -0.092 nan 8.300 nan 0.000 0.562 134 R N -0.357 120.194 120.500 0.084 0.000 3.892 134 R HA -0.204 4.136 4.340 -0.000 0.000 0.441 134 R C 1.477 177.836 176.300 0.099 0.000 1.052 134 R CA 0.420 56.559 56.100 0.064 0.000 1.190 134 R CB -2.264 28.035 30.300 -0.001 0.000 1.808 134 R HN 0.598 nan 8.270 nan 0.000 0.538 135 G N 0.473 109.354 108.800 0.135 0.000 2.220 135 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.269 135 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.269 135 G C -0.066 174.939 174.900 0.174 0.000 0.977 135 G CA 0.479 45.670 45.100 0.152 0.000 0.634 135 G HN 0.499 nan 8.290 nan 0.000 0.539 136 D N 1.226 121.762 120.400 0.227 0.000 2.358 136 D HA 0.315 4.955 4.640 -0.000 0.000 0.258 136 D C -0.511 175.960 176.300 0.285 0.000 1.223 136 D CA -1.583 52.572 54.000 0.258 0.000 0.886 136 D CB 1.106 42.131 40.800 0.375 0.000 1.120 136 D HN 0.124 nan 8.370 nan 0.000 0.482 137 P HA -0.132 nan 4.420 nan 0.000 0.220 137 P C 0.830 178.251 177.300 0.202 0.000 1.144 137 P CA 0.866 64.064 63.100 0.163 0.000 0.800 137 P CB 0.268 32.012 31.700 0.073 0.000 0.772 138 E N -1.630 118.734 120.200 0.273 0.000 2.478 138 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 138 E C 0.657 177.413 176.600 0.260 0.000 1.045 138 E CA -0.168 56.407 56.400 0.291 0.000 0.868 138 E CB -0.153 29.753 29.700 0.344 0.000 0.885 138 E HN 0.237 nan 8.360 nan 0.000 0.505 139 H N 1.099 120.247 119.070 0.130 0.000 3.004 139 H HA 0.001 4.557 4.556 -0.000 0.000 0.316 139 H C -1.880 173.344 175.328 -0.174 0.000 1.014 139 H CA -1.428 54.465 56.048 -0.259 0.000 1.454 139 H CB 1.411 31.108 29.762 -0.109 0.000 1.472 139 H HN 0.026 nan 8.280 nan 0.000 0.571 140 P HA -0.163 nan 4.420 nan 0.000 0.216 140 P C 1.038 178.376 177.300 0.062 0.000 1.150 140 P CA 2.288 65.389 63.100 0.001 0.000 0.843 140 P CB 0.099 31.737 31.700 -0.104 0.000 0.787 141 A N -1.253 121.601 122.820 0.057 0.000 1.968 141 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 141 A C 2.151 179.496 177.584 -0.397 0.000 1.169 141 A CA 1.160 52.917 52.037 -0.466 0.000 0.638 141 A CB -1.383 16.747 19.000 -1.451 0.000 0.812 141 A HN 0.134 nan 8.150 nan 0.000 0.446 142 I N -0.718 119.741 120.570 -0.185 0.000 2.406 142 I HA -0.142 4.027 4.170 -0.000 0.000 0.249 142 I C 2.529 178.794 176.117 0.246 0.000 1.122 142 I CA 1.063 62.416 61.300 0.088 0.000 1.431 142 I CB -0.233 37.894 38.000 0.213 0.000 1.087 142 I HN 0.193 nan 8.210 nan 0.000 0.424 143 S N 0.173 115.991 115.700 0.197 0.000 2.368 143 S HA -0.235 4.235 4.470 -0.000 0.000 0.225 143 S C 1.960 176.666 174.600 0.176 0.000 1.030 143 S CA 1.383 59.699 58.200 0.194 0.000 0.999 143 S CB -0.436 62.849 63.200 0.140 0.000 0.844 143 S HN 0.427 nan 8.310 nan 0.000 0.459 144 Y N 1.824 122.148 120.300 0.040 0.000 2.163 144 Y HA -0.135 4.415 4.550 -0.000 0.000 0.288 144 Y C 2.200 178.116 175.900 0.028 0.000 1.136 144 Y CA 1.281 59.397 58.100 0.027 0.000 1.147 144 Y CB -0.451 38.001 38.460 -0.013 0.000 0.987 144 Y HN 0.172 nan 8.280 nan 0.000 0.509 145 L N -0.394 120.957 121.223 0.214 0.000 2.013 145 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 145 L C 1.899 178.692 176.870 -0.127 0.000 1.073 145 L CA 2.071 56.941 54.840 0.050 0.000 0.753 145 L CB -0.982 41.034 42.059 -0.071 0.000 0.890 145 L HN 0.288 nan 8.230 nan 0.000 0.432 146 F N -0.955 119.035 119.950 0.067 0.000 2.270 146 F HA -0.035 4.492 4.527 -0.000 0.000 0.295 146 F C 2.257 178.051 175.800 -0.009 0.000 1.087 146 F CA 0.883 58.902 58.000 0.032 0.000 1.365 146 F CB -0.300 38.724 39.000 0.039 0.000 1.056 146 F HN 0.171 nan 8.300 nan 0.000 0.506 147 N N -0.248 118.534 118.700 0.136 0.000 2.336 147 N HA -0.020 4.720 4.740 -0.000 0.000 0.177 147 N C 1.796 177.255 175.510 -0.085 0.000 1.018 147 N CA 1.105 54.174 53.050 0.032 0.000 0.878 147 N CB -0.167 38.335 38.487 0.026 0.000 0.997 147 N HN 0.115 nan 8.380 nan 0.000 0.433 148 V N 1.063 120.818 119.914 -0.266 0.000 2.690 148 V HA 0.278 4.398 4.120 -0.000 0.000 0.240 148 V C 1.005 176.894 176.094 -0.342 0.000 1.078 148 V CA 0.232 62.272 62.300 -0.433 0.000 1.102 148 V CB -0.583 30.668 31.823 -0.954 0.000 0.800 148 V HN 0.170 nan 8.190 nan 0.000 0.479 149 A N 1.138 123.754 122.820 -0.340 0.000 2.531 149 A HA 0.480 4.800 4.320 -0.000 0.000 0.236 149 A C 0.952 178.567 177.584 0.052 0.000 1.062 149 A CA 0.577 52.612 52.037 -0.003 0.000 0.760 149 A CB -0.372 18.742 19.000 0.190 0.000 0.995 149 A HN 0.497 nan 8.150 nan 0.000 0.501 150 G N 0.626 109.495 108.800 0.114 0.000 2.554 150 G HA2 0.305 4.265 3.960 -0.000 0.000 0.238 150 G HA3 0.305 4.265 3.960 -0.000 0.000 0.238 150 G C 0.091 175.044 174.900 0.089 0.000 1.259 150 G CA -0.189 44.984 45.100 0.121 0.000 0.843 150 G HN 0.701 nan 8.290 nan 0.000 0.582 151 D N -0.563 119.881 120.400 0.074 0.000 2.349 151 D HA 0.064 4.704 4.640 -0.000 0.000 0.224 151 D C -0.281 175.747 176.300 -0.454 0.000 1.029 151 D CA 0.886 54.802 54.000 -0.140 0.000 0.879 151 D CB 0.160 40.899 40.800 -0.103 0.000 0.906 151 D HN 0.339 nan 8.370 nan 0.000 0.528 152 Y N -0.407 119.783 120.300 -0.183 0.000 2.446 152 Y HA 0.322 4.872 4.550 -0.000 0.000 0.345 152 Y C -0.304 175.469 175.900 -0.211 0.000 0.984 152 Y CA -1.105 56.831 58.100 -0.273 0.000 1.058 152 Y CB 1.168 39.525 38.460 -0.172 0.000 1.220 152 Y HN -0.212 nan 8.280 nan 0.000 0.455 153 Y N 1.212 121.170 120.300 -0.570 0.000 2.409 153 Y HA 0.616 5.165 4.550 -0.000 0.000 0.339 153 Y C -0.434 175.090 175.900 -0.627 0.000 1.033 153 Y CA -2.073 55.594 58.100 -0.721 0.000 1.094 153 Y CB 1.655 39.436 38.460 -1.131 0.000 1.210 153 Y HN 0.215 nan 8.280 nan 0.000 0.456 154 V N 2.809 122.594 119.914 -0.214 0.000 2.350 154 V HA 0.589 4.709 4.120 -0.000 0.000 0.285 154 V C 0.422 176.532 176.094 0.026 0.000 1.014 154 V CA -0.991 61.253 62.300 -0.093 0.000 0.831 154 V CB 1.207 32.949 31.823 -0.135 0.000 1.000 154 V HN 0.917 nan 8.190 nan 0.000 0.433 155 G N 2.677 111.588 108.800 0.185 0.000 2.395 155 G HA2 0.724 4.684 3.960 -0.000 0.000 0.283 155 G HA3 0.724 4.684 3.960 -0.000 0.000 0.283 155 G C 0.025 175.016 174.900 0.152 0.000 1.178 155 G CA 0.114 45.346 45.100 0.220 0.000 0.837 155 G HN 1.218 nan 8.290 nan 0.000 0.518 156 G N -0.405 108.487 108.800 0.154 0.000 2.387 156 G HA2 0.569 4.529 3.960 -0.000 0.000 0.294 156 G HA3 0.569 4.529 3.960 -0.000 0.000 0.294 156 G C -0.507 174.457 174.900 0.106 0.000 1.509 156 G CA 0.003 45.173 45.100 0.117 0.000 0.806 156 G HN 1.333 nan 8.290 nan 0.000 0.546 157 S N -0.546 115.195 115.700 0.067 0.000 2.585 157 S HA 0.797 5.267 4.470 -0.000 0.000 0.277 157 S C -0.042 174.589 174.600 0.051 0.000 1.241 157 S CA -0.665 57.558 58.200 0.037 0.000 1.041 157 S CB 1.455 64.665 63.200 0.016 0.000 0.987 157 S HN 0.646 nan 8.310 nan 0.000 0.512 158 L N 1.587 122.825 121.223 0.025 0.000 2.331 158 L HA 0.582 4.922 4.340 -0.000 0.000 0.275 158 L C 0.210 177.086 176.870 0.010 0.000 1.022 158 L CA -0.541 54.319 54.840 0.033 0.000 0.812 158 L CB 1.538 43.604 42.059 0.012 0.000 1.257 158 L HN 0.736 nan 8.230 nan 0.000 0.435 159 E N 1.273 121.484 120.200 0.018 0.000 2.199 159 E HA 0.558 4.907 4.350 -0.000 0.000 0.265 159 E C -0.994 175.604 176.600 -0.004 0.000 0.882 159 E CA -0.720 55.681 56.400 0.003 0.000 0.759 159 E CB 2.280 31.985 29.700 0.008 0.000 1.148 159 E HN 0.653 nan 8.360 nan 0.000 0.412 160 A N 3.459 126.267 122.820 -0.019 0.000 2.327 160 A HA 0.419 4.739 4.320 -0.000 0.000 0.283 160 A C 0.365 177.927 177.584 -0.035 0.000 1.127 160 A CA -0.125 51.895 52.037 -0.029 0.000 0.810 160 A CB 0.296 19.272 19.000 -0.039 0.000 1.066 160 A HN 0.776 nan 8.150 nan 0.000 0.492 161 I N -0.415 120.126 120.570 -0.048 0.000 3.366 161 I HA 0.146 4.316 4.170 -0.000 0.000 0.267 161 I C 0.686 176.765 176.117 -0.062 0.000 1.149 161 I CA 0.402 61.666 61.300 -0.060 0.000 1.436 161 I CB 0.264 38.211 38.000 -0.089 0.000 1.379 161 I HN 0.865 nan 8.210 nan 0.000 0.460 162 Q N 0.672 120.430 119.800 -0.071 0.000 2.578 162 Q HA 0.443 4.783 4.340 -0.000 0.000 0.284 162 Q C -1.546 174.411 176.000 -0.071 0.000 0.960 162 Q CA -0.768 54.994 55.803 -0.069 0.000 0.809 162 Q CB 2.004 30.697 28.738 -0.075 0.000 1.462 162 Q HN 0.063 nan 8.270 nan 0.000 0.392 163 L N 1.324 122.507 121.223 -0.066 0.000 2.452 163 L HA 0.406 4.746 4.340 -0.000 0.000 0.267 163 L C -2.010 174.797 176.870 -0.105 0.000 1.188 163 L CA -1.913 52.888 54.840 -0.065 0.000 0.821 163 L CB 0.171 42.207 42.059 -0.038 0.000 1.102 163 L HN 0.493 nan 8.230 nan 0.000 0.470 164 P HA -0.054 nan 4.420 nan 0.000 0.265 164 P C -0.853 176.202 177.300 -0.409 0.000 1.187 164 P CA -0.042 62.920 63.100 -0.231 0.000 0.766 164 P CB 0.416 31.986 31.700 -0.216 0.000 0.820 165 Q N 3.092 122.643 119.800 -0.415 0.000 2.286 165 Q HA 0.146 4.486 4.340 -0.000 0.000 0.257 165 Q C -0.664 174.838 176.000 -0.830 0.000 0.941 165 Q CA 0.514 56.012 55.803 -0.509 0.000 0.912 165 Q CB 0.183 28.679 28.738 -0.403 0.000 1.192 165 Q HN 0.433 nan 8.270 nan 0.000 0.410 166 H N 3.682 122.469 119.070 -0.471 0.000 2.524 166 H HA 0.194 4.750 4.556 -0.000 0.000 0.353 166 H C -0.638 174.373 175.328 -0.528 0.000 1.136 166 H CA -0.330 55.468 56.048 -0.417 0.000 1.193 166 H CB 1.198 30.863 29.762 -0.163 0.000 1.558 166 H HN 0.814 nan 8.280 nan 0.000 0.515 167 Y N -0.501 119.882 120.300 0.138 0.000 2.481 167 Y HA 0.135 4.685 4.550 -0.000 0.000 0.247 167 Y C 0.120 176.053 175.900 0.055 0.000 1.151 167 Y CA -0.322 57.823 58.100 0.075 0.000 1.238 167 Y CB 1.089 39.581 38.460 0.052 0.000 1.179 167 Y HN 0.376 nan 8.280 nan 0.000 0.524 168 D N -0.540 119.957 120.400 0.162 0.000 2.342 168 D HA 0.188 4.828 4.640 -0.000 0.000 0.243 168 D C -0.611 175.713 176.300 0.040 0.000 1.019 168 D CA -0.709 53.314 54.000 0.038 0.000 0.864 168 D CB 1.180 42.058 40.800 0.131 0.000 1.315 168 D HN 0.085 nan 8.370 nan 0.000 0.468 169 Y N -0.514 119.833 120.300 0.079 0.000 2.961 169 Y HA -0.202 4.348 4.550 -0.000 0.000 0.184 169 Y C -1.773 174.135 175.900 0.013 0.000 1.515 169 Y CA -0.504 57.617 58.100 0.035 0.000 0.883 169 Y CB -1.578 36.887 38.460 0.009 0.000 1.412 169 Y HN 0.142 nan 8.280 nan 0.000 0.362 170 P HA 0.202 nan 4.420 nan 0.000 0.271 170 P C 1.123 178.463 177.300 0.066 0.000 1.216 170 P CA 1.102 64.243 63.100 0.068 0.000 0.771 170 P CB 1.597 33.325 31.700 0.046 0.000 0.864 171 G N 2.137 110.967 108.800 0.050 0.000 2.184 171 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.264 171 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.264 171 G C 0.550 175.478 174.900 0.045 0.000 0.975 171 G CA 0.326 45.451 45.100 0.043 0.000 0.642 171 G HN 0.534 nan 8.290 nan 0.000 0.536 172 L N 0.320 121.573 121.223 0.050 0.000 2.375 172 L HA 0.406 4.746 4.340 -0.000 0.000 0.215 172 L C 1.796 178.670 176.870 0.007 0.000 1.108 172 L CA 0.843 55.697 54.840 0.024 0.000 0.830 172 L CB 0.000 42.081 42.059 0.037 0.000 0.959 172 L HN 0.298 nan 8.230 nan 0.000 0.457 173 R N 1.291 121.791 120.500 0.001 0.000 3.570 173 R HA 0.148 4.488 4.340 -0.000 0.000 0.233 173 R C -0.332 176.000 176.300 0.053 0.000 1.492 173 R CA -0.434 55.659 56.100 -0.012 0.000 1.504 173 R CB 0.078 30.325 30.300 -0.089 0.000 1.314 173 R HN -0.039 nan 8.270 nan 0.000 0.687 174 K N 1.834 122.292 120.400 0.097 0.000 2.436 174 K HA 0.013 4.333 4.320 -0.000 0.000 0.275 174 K C 0.932 177.633 176.600 0.169 0.000 0.999 174 K CA 0.218 56.568 56.287 0.104 0.000 0.980 174 K CB 0.586 33.152 32.500 0.109 0.000 0.919 174 K HN 0.401 nan 8.250 nan 0.000 0.484 175 T N -0.491 114.102 114.554 0.065 0.000 2.816 175 T HA 0.188 4.538 4.350 -0.000 0.000 0.282 175 T C -1.718 172.898 174.700 -0.139 0.000 0.993 175 T CA -1.687 60.412 62.100 -0.001 0.000 0.994 175 T CB 0.837 69.657 68.868 -0.080 0.000 1.025 175 T HN 0.148 nan 8.240 nan 0.000 0.529 176 P HA -0.049 nan 4.420 nan 0.000 0.215 176 P C 1.689 178.814 177.300 -0.292 0.000 1.153 176 P CA 1.634 64.367 63.100 -0.612 0.000 0.853 176 P CB -0.335 30.922 31.700 -0.737 0.000 0.788 177 A N -0.467 122.217 122.820 -0.226 0.000 1.902 177 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 177 A C 2.243 179.724 177.584 -0.172 0.000 1.181 177 A CA 1.660 53.598 52.037 -0.165 0.000 0.623 177 A CB -1.326 17.597 19.000 -0.128 0.000 0.818 177 A HN 0.196 nan 8.150 nan 0.000 0.443 178 Q N -0.582 119.121 119.800 -0.162 0.000 2.050 178 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 178 Q C 2.146 177.974 176.000 -0.286 0.000 0.980 178 Q CA 1.314 57.016 55.803 -0.169 0.000 0.840 178 Q CB -0.279 28.397 28.738 -0.103 0.000 0.898 178 Q HN 0.645 nan 8.270 nan 0.000 0.424 179 L N 0.200 121.226 121.223 -0.328 0.000 2.046 179 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 179 L C 2.503 178.838 176.870 -0.893 0.000 1.077 179 L CA 1.222 55.664 54.840 -0.664 0.000 0.747 179 L CB -0.272 41.496 42.059 -0.484 0.000 0.896 179 L HN 0.213 nan 8.230 nan 0.000 0.432 180 R N -0.558 119.663 120.500 -0.465 0.000 2.105 180 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 180 R C 2.112 178.276 176.300 -0.226 0.000 1.135 180 R CA 1.260 57.205 56.100 -0.259 0.000 0.967 180 R CB -0.378 29.851 30.300 -0.119 0.000 0.861 180 R HN 0.179 nan 8.270 nan 0.000 0.442 181 L N 1.089 122.163 121.223 -0.249 0.000 2.093 181 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 181 L C 2.080 178.795 176.870 -0.258 0.000 1.085 181 L CA 1.816 56.539 54.840 -0.195 0.000 0.755 181 L CB -0.408 41.553 42.059 -0.164 0.000 0.904 181 L HN 0.022 nan 8.230 nan 0.000 0.435 182 E N -0.340 119.603 120.200 -0.428 0.000 2.077 182 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 182 E C 2.061 178.396 176.600 -0.441 0.000 0.989 182 E CA 1.876 57.952 56.400 -0.541 0.000 0.800 182 E CB -0.521 28.633 29.700 -0.911 0.000 0.746 182 E HN 0.596 nan 8.360 nan 0.000 0.452 183 F N 0.234 119.950 119.950 -0.390 0.000 2.113 183 F HA -0.158 4.369 4.527 -0.000 0.000 0.297 183 F C 2.760 178.455 175.800 -0.176 0.000 1.103 183 F CA 0.904 58.744 58.000 -0.266 0.000 1.248 183 F CB -0.258 38.721 39.000 -0.036 0.000 0.999 183 F HN 0.162 nan 8.300 nan 0.000 0.475 184 Q N 0.546 120.383 119.800 0.061 0.000 2.124 184 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 184 Q C 2.085 178.062 176.000 -0.039 0.000 0.977 184 Q CA 1.829 57.645 55.803 0.023 0.000 0.850 184 Q CB -0.070 28.666 28.738 -0.003 0.000 0.901 184 Q HN 0.241 nan 8.270 nan 0.000 0.429 185 S N 0.212 115.846 115.700 -0.110 0.000 2.442 185 S HA -0.066 4.404 4.470 -0.000 0.000 0.236 185 S C 1.311 175.822 174.600 -0.149 0.000 1.007 185 S CA 0.976 59.100 58.200 -0.127 0.000 0.965 185 S CB -0.041 63.063 63.200 -0.161 0.000 0.773 185 S HN 0.369 nan 8.310 nan 0.000 0.504 186 R N 0.375 120.733 120.500 -0.237 0.000 2.397 186 R HA 0.238 4.578 4.340 -0.000 0.000 0.241 186 R C -0.161 176.136 176.300 -0.006 0.000 0.914 186 R CA -0.036 55.896 56.100 -0.280 0.000 1.071 186 R CB 0.129 29.885 30.300 -0.907 0.000 1.116 186 R HN 0.321 nan 8.270 nan 0.000 0.524 187 Q N -0.519 119.310 119.800 0.048 0.000 2.494 187 Q HA -0.175 4.165 4.340 -0.000 0.000 0.272 187 Q C -1.246 174.928 176.000 0.290 0.000 1.145 187 Q CA 0.508 56.395 55.803 0.141 0.000 0.943 187 Q CB -1.288 27.519 28.738 0.115 0.000 1.338 187 Q HN 0.334 nan 8.270 nan 0.000 0.492 188 W N 2.261 123.557 121.300 -0.008 0.000 2.247 188 W HA 0.160 4.820 4.660 -0.000 0.000 0.394 188 W C 0.828 177.301 176.519 -0.076 0.000 0.939 188 W CA -0.415 56.886 57.345 -0.074 0.000 1.548 188 W CB -0.116 29.253 29.460 -0.152 0.000 1.610 188 W HN 0.250 nan 8.180 nan 0.000 0.336 189 D N 0.755 121.228 120.400 0.122 0.000 2.333 189 D HA -0.038 4.602 4.640 -0.000 0.000 0.208 189 D C 0.273 176.590 176.300 0.027 0.000 0.984 189 D CA 0.452 54.497 54.000 0.075 0.000 0.873 189 D CB 0.157 40.994 40.800 0.062 0.000 0.935 189 D HN 0.211 nan 8.370 nan 0.000 0.521 190 R N 0.351 120.825 120.500 -0.042 0.000 2.409 190 R HA 0.623 4.963 4.340 -0.000 0.000 0.313 190 R C -1.355 174.810 176.300 -0.225 0.000 0.953 190 R CA -0.666 55.385 56.100 -0.081 0.000 0.849 190 R CB 2.648 32.883 30.300 -0.107 0.000 1.171 190 R HN -0.123 nan 8.270 nan 0.000 0.458 191 V N 3.472 123.277 119.914 -0.182 0.000 2.577 191 V HA 0.261 4.381 4.120 -0.000 0.000 0.303 191 V C -0.621 175.408 176.094 -0.108 0.000 1.042 191 V CA -0.911 61.213 62.300 -0.293 0.000 0.872 191 V CB 2.326 33.825 31.823 -0.540 0.000 0.998 191 V HN 0.488 nan 8.190 nan 0.000 0.423 192 V N 5.346 125.184 119.914 -0.126 0.000 2.370 192 V HA 0.851 4.971 4.120 -0.000 0.000 0.279 192 V C 0.481 176.639 176.094 0.106 0.000 1.029 192 V CA -0.084 62.234 62.300 0.030 0.000 0.870 192 V CB 1.242 33.039 31.823 -0.043 0.000 0.984 192 V HN 1.097 nan 8.190 nan 0.000 0.451 193 A N 6.672 129.641 122.820 0.249 0.000 2.310 193 A HA 0.756 5.076 4.320 -0.000 0.000 0.299 193 A C -0.953 176.891 177.584 0.435 0.000 1.147 193 A CA -0.451 51.782 52.037 0.327 0.000 0.818 193 A CB 0.735 19.949 19.000 0.357 0.000 1.096 193 A HN 1.021 nan 8.150 nan 0.000 0.495 194 F N 1.931 121.996 119.950 0.192 0.000 2.449 194 F HA 0.537 5.063 4.527 -0.000 0.000 0.342 194 F C -0.015 175.877 175.800 0.153 0.000 1.127 194 F CA -0.720 57.363 58.000 0.138 0.000 0.975 194 F CB 1.848 40.899 39.000 0.084 0.000 1.146 194 F HN 0.661 nan 8.300 nan 0.000 0.444 195 Q N 4.424 124.009 119.800 -0.358 0.000 2.243 195 Q HA 0.614 4.954 4.340 -0.000 0.000 0.252 195 Q C -1.075 174.423 176.000 -0.836 0.000 0.909 195 Q CA -0.003 55.575 55.803 -0.374 0.000 0.922 195 Q CB 1.680 30.443 28.738 0.042 0.000 1.215 195 Q HN 0.782 nan 8.270 nan 0.000 0.427 196 T N 2.384 116.589 114.554 -0.582 0.000 2.886 196 T HA 0.493 4.843 4.350 -0.000 0.000 0.330 196 T C -1.162 173.389 174.700 -0.249 0.000 1.488 196 T CA -0.553 61.271 62.100 -0.459 0.000 1.054 196 T CB 0.651 69.269 68.868 -0.417 0.000 1.348 196 T HN 0.840 nan 8.240 nan 0.000 0.489 197 R N 1.903 122.318 120.500 -0.142 0.000 2.590 197 R HA 0.444 4.784 4.340 -0.000 0.000 0.410 197 R C -0.385 175.919 176.300 0.007 0.000 1.010 197 R CA -0.614 55.451 56.100 -0.057 0.000 1.155 197 R CB -0.110 30.144 30.300 -0.076 0.000 1.455 197 R HN 0.407 nan 8.270 nan 0.000 0.567 198 N N 0.531 119.246 118.700 0.024 0.000 2.629 198 N HA 0.484 5.224 4.740 -0.000 0.000 0.279 198 N C -3.005 172.513 175.510 0.012 0.000 1.344 198 N CA -1.990 51.067 53.050 0.013 0.000 0.789 198 N CB 2.042 40.522 38.487 -0.011 0.000 1.508 198 N HN -0.154 nan 8.380 nan 0.000 0.516 199 P HA 0.202 nan 4.420 nan 0.000 0.272 199 P C -1.021 176.074 177.300 -0.342 0.000 1.240 199 P CA 0.178 63.135 63.100 -0.238 0.000 0.791 199 P CB 0.627 32.190 31.700 -0.229 0.000 0.978 200 M N 1.345 120.745 119.600 -0.333 0.000 2.383 200 M HA 0.352 4.832 4.480 -0.000 0.000 0.325 200 M C -0.026 176.086 176.300 -0.313 0.000 1.092 200 M CA -0.501 54.618 55.300 -0.302 0.000 0.961 200 M CB 1.575 34.217 32.600 0.070 0.000 1.672 200 M HN 0.416 nan 8.290 nan 0.000 0.438 201 H N 0.049 119.300 119.070 0.301 0.000 2.960 201 H HA 0.408 4.964 4.556 -0.000 0.000 0.302 201 H C 0.441 175.695 175.328 -0.124 0.000 1.515 201 H CA -0.772 55.255 56.048 -0.035 0.000 1.431 201 H CB 0.732 30.250 29.762 -0.406 0.000 1.890 201 H HN 0.522 nan 8.280 nan 0.000 0.762 202 R N 1.039 121.382 120.500 -0.262 0.000 2.103 202 R HA -0.118 4.222 4.340 -0.000 0.000 0.242 202 R C 1.940 178.009 176.300 -0.385 0.000 1.142 202 R CA 2.000 57.837 56.100 -0.439 0.000 0.960 202 R CB -1.026 28.904 30.300 -0.617 0.000 0.858 202 R HN 0.659 nan 8.270 nan 0.000 0.439 203 A N 0.076 122.703 122.820 -0.321 0.000 1.940 203 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 203 A C 1.916 179.273 177.584 -0.378 0.000 1.176 203 A CA 1.749 53.594 52.037 -0.319 0.000 0.631 203 A CB -0.826 18.011 19.000 -0.271 0.000 0.814 203 A HN 0.554 nan 8.150 nan 0.000 0.446 204 H N -1.204 117.786 119.070 -0.134 0.000 2.395 204 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 204 H C 2.263 177.421 175.328 -0.283 0.000 1.070 204 H CA 1.392 57.324 56.048 -0.193 0.000 1.356 204 H CB -0.174 29.551 29.762 -0.060 0.000 1.401 204 H HN 0.399 nan 8.280 nan 0.000 0.524 205 R N 1.534 121.949 120.500 -0.143 0.000 2.081 205 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 205 R C 1.678 177.731 176.300 -0.413 0.000 1.131 205 R CA 1.085 56.974 56.100 -0.352 0.000 0.960 205 R CB 0.115 30.216 30.300 -0.332 0.000 0.856 205 R HN 0.332 nan 8.270 nan 0.000 0.436 206 E N 1.077 121.058 120.200 -0.364 0.000 2.047 206 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 206 E C 2.108 178.554 176.600 -0.258 0.000 0.987 206 E CA 1.369 57.577 56.400 -0.320 0.000 0.799 206 E CB -0.412 29.079 29.700 -0.348 0.000 0.752 206 E HN 0.434 nan 8.360 nan 0.000 0.449 207 L N 0.381 121.431 121.223 -0.289 0.000 2.093 207 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 207 L C 2.312 179.014 176.870 -0.280 0.000 1.085 207 L CA 2.327 56.986 54.840 -0.303 0.000 0.755 207 L CB -1.651 40.142 42.059 -0.444 0.000 0.904 207 L HN 0.013 nan 8.230 nan 0.000 0.435 208 T N -3.130 111.246 114.554 -0.296 0.000 2.857 208 T HA -0.030 4.320 4.350 -0.000 0.000 0.266 208 T C 1.868 176.506 174.700 -0.103 0.000 1.048 208 T CA 1.192 63.164 62.100 -0.213 0.000 1.139 208 T CB -1.037 67.703 68.868 -0.213 0.000 0.874 208 T HN 0.177 nan 8.240 nan 0.000 0.455 209 V N 1.844 121.690 119.914 -0.113 0.000 2.358 209 V HA -0.100 4.020 4.120 -0.000 0.000 0.246 209 V C 2.975 179.004 176.094 -0.109 0.000 1.047 209 V CA 1.991 64.235 62.300 -0.093 0.000 1.035 209 V CB -0.749 30.978 31.823 -0.161 0.000 0.658 209 V HN 0.481 nan 8.190 nan 0.000 0.452 210 R N 0.321 120.745 120.500 -0.126 0.000 2.081 210 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 210 R C 2.282 178.520 176.300 -0.103 0.000 1.131 210 R CA 1.673 57.709 56.100 -0.107 0.000 0.960 210 R CB -0.439 29.797 30.300 -0.106 0.000 0.856 210 R HN 0.466 nan 8.270 nan 0.000 0.436 211 A N 0.844 123.595 122.820 -0.114 0.000 1.902 211 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 211 A C 2.382 179.891 177.584 -0.125 0.000 1.181 211 A CA 1.751 53.728 52.037 -0.100 0.000 0.623 211 A CB -0.827 18.120 19.000 -0.089 0.000 0.818 211 A HN 0.560 nan 8.150 nan 0.000 0.443 212 A N -0.267 122.470 122.820 -0.139 0.000 1.877 212 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 212 A C 2.256 179.733 177.584 -0.179 0.000 1.186 212 A CA 1.595 53.519 52.037 -0.187 0.000 0.620 212 A CB -0.484 18.408 19.000 -0.180 0.000 0.822 212 A HN 0.546 nan 8.150 nan 0.000 0.443 213 R N -0.361 120.059 120.500 -0.134 0.000 2.081 213 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 213 R C 2.101 178.341 176.300 -0.100 0.000 1.131 213 R CA 1.581 57.614 56.100 -0.112 0.000 0.960 213 R CB -0.312 29.937 30.300 -0.086 0.000 0.856 213 R HN 0.670 nan 8.270 nan 0.000 0.436 214 E N 0.036 120.182 120.200 -0.091 0.000 2.204 214 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 214 E C 1.357 177.912 176.600 -0.076 0.000 0.989 214 E CA 1.037 57.396 56.400 -0.068 0.000 0.824 214 E CB 0.094 29.764 29.700 -0.051 0.000 0.756 214 E HN 0.327 nan 8.360 nan 0.000 0.477 215 A N 0.995 123.737 122.820 -0.130 0.000 2.345 215 A HA 0.040 4.360 4.320 -0.000 0.000 0.225 215 A C 0.086 177.549 177.584 -0.202 0.000 1.243 215 A CA -0.311 51.619 52.037 -0.178 0.000 0.875 215 A CB 0.056 18.821 19.000 -0.393 0.000 0.929 215 A HN 0.142 nan 8.150 nan 0.000 0.502 216 N N -0.811 117.792 118.700 -0.162 0.000 2.714 216 N HA -0.184 4.556 4.740 -0.000 0.000 0.253 216 N C 0.033 175.416 175.510 -0.212 0.000 1.024 216 N CA 1.068 54.028 53.050 -0.150 0.000 0.726 216 N CB -1.406 37.024 38.487 -0.095 0.000 0.908 216 N HN 0.885 nan 8.380 nan 0.000 0.542 217 A N -0.602 122.046 122.820 -0.286 0.000 2.504 217 A HA 0.809 5.129 4.320 -0.000 0.000 0.285 217 A C -0.200 177.119 177.584 -0.443 0.000 1.261 217 A CA -0.619 51.196 52.037 -0.369 0.000 0.741 217 A CB 1.727 20.459 19.000 -0.447 0.000 1.327 217 A HN -0.004 nan 8.150 nan 0.000 0.441 218 K N -0.469 119.565 120.400 -0.609 0.000 2.245 218 K HA 0.689 5.009 4.320 -0.000 0.000 0.234 218 K C -1.038 175.247 176.600 -0.525 0.000 1.021 218 K CA -0.576 55.219 56.287 -0.820 0.000 0.898 218 K CB 1.666 33.052 32.500 -1.856 0.000 1.163 218 K HN 0.397 nan 8.250 nan 0.000 0.459 219 V N 1.956 121.627 119.914 -0.405 0.000 2.459 219 V HA 0.316 4.436 4.120 -0.000 0.000 0.295 219 V C -0.676 175.406 176.094 -0.019 0.000 1.029 219 V CA -0.985 61.217 62.300 -0.163 0.000 0.874 219 V CB 1.448 33.215 31.823 -0.092 0.000 0.985 219 V HN 0.492 nan 8.190 nan 0.000 0.438 220 L N 6.918 128.175 121.223 0.056 0.000 2.294 220 L HA 0.606 4.945 4.340 -0.000 0.000 0.283 220 L C -0.456 176.508 176.870 0.156 0.000 1.015 220 L CA 0.158 55.107 54.840 0.181 0.000 0.831 220 L CB 0.934 43.117 42.059 0.207 0.000 1.217 220 L HN 0.544 nan 8.230 nan 0.000 0.420 221 I N 5.224 125.852 120.570 0.098 0.000 2.337 221 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 221 I C 0.014 176.173 176.117 0.071 0.000 1.046 221 I CA 0.022 61.373 61.300 0.085 0.000 1.324 221 I CB 0.278 38.241 38.000 -0.062 0.000 1.409 221 I HN 0.642 nan 8.210 nan 0.000 0.494 222 H N 7.487 126.510 119.070 -0.077 0.000 2.317 222 H HA 0.320 4.876 4.556 -0.000 0.000 0.231 222 H C -2.477 172.666 175.328 -0.309 0.000 1.442 222 H CA -2.085 53.852 56.048 -0.185 0.000 1.336 222 H CB 0.775 30.454 29.762 -0.139 0.000 1.533 222 H HN 0.345 nan 8.280 nan 0.000 0.522 223 P HA -0.038 nan 4.420 nan 0.000 0.271 223 P C -0.323 176.734 177.300 -0.405 0.000 1.218 223 P CA -0.217 62.588 63.100 -0.491 0.000 0.780 223 P CB 1.461 32.636 31.700 -0.876 0.000 0.901 224 V N 3.868 123.586 119.914 -0.327 0.000 2.498 224 V HA 0.207 4.327 4.120 -0.000 0.000 0.279 224 V C 0.264 176.254 176.094 -0.174 0.000 1.048 224 V CA 0.012 62.140 62.300 -0.286 0.000 0.967 224 V CB 1.296 32.968 31.823 -0.252 0.000 0.988 224 V HN 0.234 nan 8.190 nan 0.000 0.473 225 V N 4.778 124.581 119.914 -0.185 0.000 2.439 225 V HA 0.786 4.906 4.120 -0.000 0.000 0.277 225 V C 0.498 176.493 176.094 -0.165 0.000 1.008 225 V CA 0.636 62.848 62.300 -0.146 0.000 0.846 225 V CB 0.703 32.438 31.823 -0.146 0.000 1.031 225 V HN 1.061 nan 8.190 nan 0.000 0.441 226 G N 4.381 113.106 108.800 -0.126 0.000 3.482 226 G HA2 0.301 4.261 3.960 -0.000 0.000 0.120 226 G HA3 0.301 4.261 3.960 -0.000 0.000 0.120 226 G C -0.848 174.024 174.900 -0.047 0.000 1.169 226 G CA -0.210 44.841 45.100 -0.082 0.000 1.382 226 G HN 0.361 nan 8.290 nan 0.000 0.629 227 L N 2.468 123.677 121.223 -0.023 0.000 2.441 227 L HA 0.566 4.906 4.340 -0.000 0.000 0.270 227 L C 0.479 177.348 176.870 -0.002 0.000 0.973 227 L CA -0.494 54.347 54.840 0.001 0.000 0.842 227 L CB 2.188 44.259 42.059 0.019 0.000 1.239 227 L HN 0.729 nan 8.230 nan 0.000 0.406 228 T N -0.959 113.594 114.554 -0.001 0.000 2.675 228 T HA 0.373 4.723 4.350 -0.000 0.000 0.241 228 T C -0.118 174.582 174.700 0.001 0.000 0.949 228 T CA -0.688 61.408 62.100 -0.006 0.000 1.077 228 T CB 1.248 70.108 68.868 -0.013 0.000 1.797 228 T HN 0.348 nan 8.240 nan 0.000 0.551 229 K N 1.871 122.267 120.400 -0.007 0.000 2.205 229 K HA 0.406 4.726 4.320 -0.000 0.000 0.279 229 K C -2.634 173.971 176.600 0.009 0.000 1.027 229 K CA -2.176 54.105 56.287 -0.010 0.000 0.932 229 K CB 0.449 32.935 32.500 -0.024 0.000 1.032 229 K HN 0.231 nan 8.250 nan 0.000 0.466 230 P HA -0.014 nan 4.420 nan 0.000 0.261 230 P C 0.038 177.356 177.300 0.030 0.000 1.183 230 P CA 0.940 64.058 63.100 0.030 0.000 0.761 230 P CB 0.588 32.308 31.700 0.032 0.000 0.785 231 G N 1.828 110.650 108.800 0.037 0.000 2.157 231 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.239 231 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.239 231 G C 0.060 174.982 174.900 0.036 0.000 0.982 231 G CA -0.414 44.708 45.100 0.037 0.000 0.650 231 G HN 0.465 nan 8.290 nan 0.000 0.527 232 D N 0.460 120.881 120.400 0.035 0.000 2.361 232 D HA 0.331 4.971 4.640 -0.000 0.000 0.239 232 D C 1.456 177.779 176.300 0.038 0.000 1.200 232 D CA -0.247 53.772 54.000 0.032 0.000 0.915 232 D CB 0.535 41.351 40.800 0.026 0.000 1.170 232 D HN 0.082 nan 8.370 nan 0.000 0.444 233 I N 1.302 121.890 120.570 0.029 0.000 2.710 233 I HA -0.099 4.071 4.170 -0.000 0.000 0.286 233 I C 1.223 177.356 176.117 0.027 0.000 1.181 233 I CA 0.138 61.450 61.300 0.020 0.000 1.430 233 I CB -0.213 37.786 38.000 -0.002 0.000 1.367 233 I HN 0.337 nan 8.210 nan 0.000 0.577 234 D N 6.402 126.817 120.400 0.026 0.000 2.629 234 D HA -0.156 4.484 4.640 -0.000 0.000 0.228 234 D C 1.634 177.930 176.300 -0.006 0.000 1.127 234 D CA 0.119 54.135 54.000 0.026 0.000 0.855 234 D CB 0.675 41.473 40.800 -0.004 0.000 1.180 234 D HN 0.628 nan 8.370 nan 0.000 0.484 235 H N 4.068 123.142 119.070 0.008 0.000 2.421 235 H HA -0.148 4.408 4.556 -0.000 0.000 0.298 235 H C 1.204 176.478 175.328 -0.091 0.000 1.087 235 H CA 1.204 57.214 56.048 -0.064 0.000 1.330 235 H CB -0.292 29.411 29.762 -0.099 0.000 1.388 235 H HN 0.572 nan 8.280 nan 0.000 0.526 236 H N 0.818 119.686 119.070 -0.338 0.000 2.357 236 H HA -0.038 4.518 4.556 -0.000 0.000 0.301 236 H C 1.980 177.267 175.328 -0.068 0.000 1.082 236 H CA 1.829 57.832 56.048 -0.075 0.000 1.342 236 H CB -0.042 29.645 29.762 -0.126 0.000 1.389 236 H HN 0.400 nan 8.280 nan 0.000 0.511 237 T N 1.106 115.663 114.554 0.005 0.000 2.708 237 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 237 T C 2.173 176.769 174.700 -0.173 0.000 1.037 237 T CA 1.001 63.069 62.100 -0.053 0.000 1.146 237 T CB 0.012 68.852 68.868 -0.046 0.000 0.865 237 T HN 0.353 nan 8.240 nan 0.000 0.435 238 R N 0.331 120.690 120.500 -0.235 0.000 2.073 238 R HA -0.041 4.299 4.340 -0.000 0.000 0.234 238 R C 2.548 178.366 176.300 -0.804 0.000 1.134 238 R CA 1.087 56.867 56.100 -0.533 0.000 0.952 238 R CB -0.817 29.279 30.300 -0.340 0.000 0.850 238 R HN 0.246 nan 8.270 nan 0.000 0.433 239 V N 1.122 120.797 119.914 -0.398 0.000 2.343 239 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 239 V C 2.358 178.284 176.094 -0.280 0.000 1.051 239 V CA 1.734 63.829 62.300 -0.342 0.000 1.036 239 V CB -0.518 30.851 31.823 -0.758 0.000 0.654 239 V HN 0.315 nan 8.190 nan 0.000 0.451 240 R N -0.548 119.841 120.500 -0.185 0.000 2.096 240 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 240 R C 2.253 178.478 176.300 -0.125 0.000 1.127 240 R CA 1.360 57.412 56.100 -0.080 0.000 0.968 240 R CB -0.512 29.784 30.300 -0.007 0.000 0.861 240 R HN 0.409 nan 8.270 nan 0.000 0.440 241 V N 0.285 120.052 119.914 -0.244 0.000 2.343 241 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 241 V C 1.883 177.886 176.094 -0.152 0.000 1.051 241 V CA 1.704 63.865 62.300 -0.232 0.000 1.036 241 V CB -0.550 31.056 31.823 -0.361 0.000 0.654 241 V HN 0.233 nan 8.190 nan 0.000 0.451 242 Y N 0.678 120.935 120.300 -0.073 0.000 2.181 242 Y HA -0.206 4.344 4.550 -0.000 0.000 0.288 242 Y C 2.641 178.490 175.900 -0.084 0.000 1.146 242 Y CA 1.098 59.153 58.100 -0.075 0.000 1.164 242 Y CB -1.077 37.317 38.460 -0.109 0.000 0.982 242 Y HN 0.315 nan 8.280 nan 0.000 0.515 243 Q N -0.367 119.459 119.800 0.043 0.000 2.124 243 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 243 Q C 2.080 178.073 176.000 -0.012 0.000 0.977 243 Q CA 1.708 57.506 55.803 -0.009 0.000 0.850 243 Q CB -0.096 28.631 28.738 -0.018 0.000 0.901 243 Q HN 0.393 nan 8.270 nan 0.000 0.429 244 E N 1.093 121.287 120.200 -0.010 0.000 2.051 244 E HA -0.082 4.268 4.350 -0.000 0.000 0.189 244 E C 1.634 178.215 176.600 -0.032 0.000 0.979 244 E CA 0.626 57.013 56.400 -0.022 0.000 0.803 244 E CB -0.163 29.526 29.700 -0.018 0.000 0.761 244 E HN 0.322 nan 8.360 nan 0.000 0.451 245 I N 0.392 120.970 120.570 0.014 0.000 2.493 245 I HA -0.139 4.031 4.170 -0.000 0.000 0.254 245 I C 2.181 178.378 176.117 0.134 0.000 1.160 245 I CA 0.669 61.993 61.300 0.040 0.000 1.445 245 I CB 0.005 38.102 38.000 0.162 0.000 1.086 245 I HN 0.254 nan 8.210 nan 0.000 0.433 246 I N 0.717 121.342 120.570 0.092 0.000 2.614 246 I HA -0.286 3.884 4.170 -0.000 0.000 0.258 246 I C 1.982 178.148 176.117 0.081 0.000 1.189 246 I CA 1.319 62.640 61.300 0.035 0.000 1.462 246 I CB -0.167 37.751 38.000 -0.137 0.000 1.092 246 I HN 0.167 nan 8.210 nan 0.000 0.442 247 K N 0.192 120.599 120.400 0.011 0.000 2.439 247 K HA -0.031 4.289 4.320 -0.000 0.000 0.197 247 K C 1.479 178.052 176.600 -0.046 0.000 1.041 247 K CA 0.404 56.680 56.287 -0.019 0.000 0.970 247 K CB 0.071 32.540 32.500 -0.051 0.000 0.773 247 K HN 0.233 nan 8.250 nan 0.000 0.479 248 R N 0.080 120.524 120.500 -0.094 0.000 2.317 248 R HA 0.107 4.447 4.340 -0.000 0.000 0.208 248 R C -0.081 176.151 176.300 -0.113 0.000 0.914 248 R CA 0.143 56.090 56.100 -0.256 0.000 1.060 248 R CB -0.000 29.809 30.300 -0.817 0.000 1.015 248 R HN 0.124 nan 8.270 nan 0.000 0.498 249 Y N 1.359 121.598 120.300 -0.100 0.000 2.301 249 Y HA 0.233 4.783 4.550 -0.000 0.000 0.328 249 Y C -1.542 174.338 175.900 -0.033 0.000 1.242 249 Y CA -2.425 55.643 58.100 -0.053 0.000 1.323 249 Y CB -0.085 38.355 38.460 -0.035 0.000 1.266 249 Y HN -0.070 nan 8.280 nan 0.000 0.527 250 P HA -0.065 nan 4.420 nan 0.000 0.267 250 P C -0.859 176.494 177.300 0.088 0.000 1.201 250 P CA -0.025 63.110 63.100 0.057 0.000 0.775 250 P CB 0.386 32.102 31.700 0.026 0.000 0.854 251 N N 1.929 120.668 118.700 0.064 0.000 2.223 251 N HA -0.017 4.723 4.740 -0.000 0.000 0.271 251 N C 1.206 176.779 175.510 0.104 0.000 1.315 251 N CA 1.501 54.597 53.050 0.075 0.000 0.835 251 N CB -0.371 38.150 38.487 0.057 0.000 1.066 251 N HN 0.795 nan 8.380 nan 0.000 0.486 252 G N 2.195 111.082 108.800 0.144 0.000 2.395 252 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.300 252 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.300 252 G C 0.633 175.687 174.900 0.256 0.000 0.998 252 G CA 0.434 45.674 45.100 0.234 0.000 1.046 252 G HN 0.747 nan 8.290 nan 0.000 0.513 253 I N -1.353 119.314 120.570 0.161 0.000 4.323 253 I HA 0.596 4.766 4.170 -0.000 0.000 0.328 253 I C 1.201 177.272 176.117 -0.076 0.000 1.310 253 I CA 0.680 61.965 61.300 -0.024 0.000 1.186 253 I CB 0.290 38.283 38.000 -0.011 0.000 1.130 253 I HN 0.444 nan 8.210 nan 0.000 0.411 254 A N 0.197 123.089 122.820 0.120 0.000 2.423 254 A HA 0.668 4.988 4.320 -0.000 0.000 0.304 254 A C -1.700 176.084 177.584 0.334 0.000 1.104 254 A CA -0.367 51.709 52.037 0.065 0.000 0.757 254 A CB 1.364 20.112 19.000 -0.420 0.000 1.313 254 A HN 0.166 nan 8.150 nan 0.000 0.423 255 F N 0.475 120.521 119.950 0.160 0.000 2.578 255 F HA 0.649 5.176 4.527 -0.000 0.000 0.311 255 F C -1.360 174.465 175.800 0.042 0.000 1.094 255 F CA -0.866 57.228 58.000 0.157 0.000 0.923 255 F CB 2.044 41.236 39.000 0.319 0.000 1.230 255 F HN 0.568 nan 8.300 nan 0.000 0.450 256 L N 4.497 125.424 121.223 -0.493 0.000 2.322 256 L HA 0.800 5.140 4.340 -0.000 0.000 0.281 256 L C -1.087 175.637 176.870 -0.244 0.000 1.014 256 L CA 0.051 54.722 54.840 -0.282 0.000 0.815 256 L CB 1.579 43.469 42.059 -0.282 0.000 1.247 256 L HN 0.530 nan 8.230 nan 0.000 0.421 257 S N 4.528 120.226 115.700 -0.003 0.000 2.536 257 S HA 0.696 5.166 4.470 -0.000 0.000 0.271 257 S C -1.217 173.413 174.600 0.050 0.000 1.134 257 S CA -0.710 57.537 58.200 0.079 0.000 0.897 257 S CB 0.911 64.252 63.200 0.235 0.000 1.094 257 S HN 0.638 nan 8.310 nan 0.000 0.473 258 L N 3.538 124.731 121.223 -0.050 0.000 2.334 258 L HA 0.601 4.941 4.340 -0.000 0.000 0.277 258 L C -0.609 176.100 176.870 -0.269 0.000 1.075 258 L CA -0.918 53.817 54.840 -0.176 0.000 0.804 258 L CB 1.186 43.141 42.059 -0.173 0.000 1.174 258 L HN 0.517 nan 8.230 nan 0.000 0.438 259 L N 6.336 127.272 121.223 -0.478 0.000 2.298 259 L HA 0.467 4.807 4.340 -0.000 0.000 0.284 259 L C -2.123 174.524 176.870 -0.371 0.000 1.013 259 L CA -1.616 52.866 54.840 -0.596 0.000 0.824 259 L CB 1.253 42.680 42.059 -1.052 0.000 1.221 259 L HN 0.266 nan 8.230 nan 0.000 0.418 260 P HA 0.064 nan 4.420 nan 0.000 0.228 260 P C -0.494 176.733 177.300 -0.123 0.000 1.748 260 P CA -0.231 62.765 63.100 -0.174 0.000 0.909 260 P CB 0.091 31.716 31.700 -0.125 0.000 1.882 261 L N 0.947 122.068 121.223 -0.171 0.000 2.350 261 L HA 0.568 4.908 4.340 -0.000 0.000 0.275 261 L C 0.023 176.884 176.870 -0.014 0.000 1.099 261 L CA -0.549 54.227 54.840 -0.108 0.000 0.808 261 L CB 1.085 42.988 42.059 -0.259 0.000 1.149 261 L HN 0.072 nan 8.230 nan 0.000 0.442 262 A N 6.730 129.622 122.820 0.120 0.000 2.444 262 A HA 0.499 4.819 4.320 -0.000 0.000 0.332 262 A C 0.002 177.724 177.584 0.230 0.000 1.430 262 A CA -0.588 51.531 52.037 0.136 0.000 0.975 262 A CB -0.414 18.678 19.000 0.154 0.000 1.147 262 A HN 0.808 nan 8.150 nan 0.000 0.524 263 M N 1.112 120.802 119.600 0.150 0.000 2.248 263 M HA 0.177 4.656 4.480 -0.000 0.000 0.337 263 M C 1.121 177.532 176.300 0.186 0.000 1.121 263 M CA 0.155 55.595 55.300 0.234 0.000 1.155 263 M CB 0.614 33.294 32.600 0.133 0.000 1.514 263 M HN 0.642 nan 8.290 nan 0.000 0.452 264 R N 1.307 121.954 120.500 0.245 0.000 2.334 264 R HA 0.270 4.610 4.340 -0.000 0.000 0.212 264 R C -0.233 176.116 176.300 0.083 0.000 0.897 264 R CA 0.260 56.410 56.100 0.083 0.000 1.056 264 R CB 0.303 30.659 30.300 0.094 0.000 1.046 264 R HN 0.710 nan 8.270 nan 0.000 0.513 265 M N -0.185 119.472 119.600 0.095 0.000 2.360 265 M HA -0.196 4.284 4.480 -0.000 0.000 0.202 265 M C 0.243 176.602 176.300 0.099 0.000 0.390 265 M CA 0.600 55.904 55.300 0.007 0.000 0.470 265 M CB -2.913 29.615 32.600 -0.120 0.000 1.637 265 M HN 0.027 nan 8.290 nan 0.000 0.885 266 S N -0.326 115.485 115.700 0.185 0.000 2.582 266 S HA 0.459 4.929 4.470 -0.000 0.000 0.249 266 S C 1.634 176.165 174.600 -0.116 0.000 1.072 266 S CA 0.908 59.307 58.200 0.332 0.000 1.115 266 S CB -0.375 63.078 63.200 0.421 0.000 0.790 266 S HN 1.012 nan 8.310 nan 0.000 0.459 267 G N 3.058 111.486 108.800 -0.620 0.000 2.700 267 G HA2 -0.485 3.475 3.960 -0.000 0.000 0.350 267 G HA3 -0.485 3.475 3.960 -0.000 0.000 0.350 267 G C 0.730 175.335 174.900 -0.492 0.000 1.250 267 G CA 1.134 45.578 45.100 -1.094 0.000 0.978 267 G HN 0.666 nan 8.290 nan 0.000 0.551 268 D N 0.358 120.528 120.400 -0.383 0.000 2.117 268 D HA -0.085 4.555 4.640 -0.000 0.000 0.197 268 D C 2.328 178.615 176.300 -0.021 0.000 0.987 268 D CA 1.784 55.741 54.000 -0.070 0.000 0.829 268 D CB -0.645 40.199 40.800 0.073 0.000 0.961 268 D HN 0.612 nan 8.370 nan 0.000 0.460 269 R N 0.155 120.661 120.500 0.010 0.000 2.096 269 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 269 R C 2.396 178.666 176.300 -0.051 0.000 1.127 269 R CA 1.471 57.561 56.100 -0.017 0.000 0.968 269 R CB -0.259 30.020 30.300 -0.035 0.000 0.861 269 R HN 0.411 nan 8.270 nan 0.000 0.440 270 E N 0.488 120.665 120.200 -0.037 0.000 2.150 270 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 270 E C 1.824 178.308 176.600 -0.194 0.000 0.985 270 E CA 1.051 57.454 56.400 0.006 0.000 0.814 270 E CB 0.011 29.714 29.700 0.005 0.000 0.752 270 E HN 0.338 nan 8.360 nan 0.000 0.466 271 A N 0.336 123.051 122.820 -0.176 0.000 1.933 271 A HA -0.133 4.186 4.320 -0.000 0.000 0.218 271 A C 2.374 179.917 177.584 -0.067 0.000 1.175 271 A CA 1.452 53.367 52.037 -0.203 0.000 0.628 271 A CB -0.602 18.247 19.000 -0.252 0.000 0.814 271 A HN 0.230 nan 8.150 nan 0.000 0.444 272 V N -2.033 117.857 119.914 -0.039 0.000 2.358 272 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 272 V C 2.195 178.223 176.094 -0.110 0.000 1.047 272 V CA 1.811 64.083 62.300 -0.046 0.000 1.035 272 V CB -0.938 30.855 31.823 -0.051 0.000 0.658 272 V HN 0.885 nan 8.190 nan 0.000 0.452 273 W N 0.995 122.084 121.300 -0.353 0.000 2.358 273 W HA -0.172 4.488 4.660 -0.000 0.000 0.303 273 W C 2.501 178.880 176.519 -0.234 0.000 1.208 273 W CA 1.925 58.997 57.345 -0.454 0.000 1.274 273 W CB -0.795 28.393 29.460 -0.452 0.000 1.138 273 W HN 0.408 nan 8.180 nan 0.000 0.515 274 H N -0.842 118.086 119.070 -0.238 0.000 2.353 274 H HA -0.124 4.432 4.556 -0.000 0.000 0.300 274 H C 2.284 177.172 175.328 -0.733 0.000 1.090 274 H CA 1.186 56.960 56.048 -0.458 0.000 1.327 274 H CB -0.348 29.315 29.762 -0.166 0.000 1.383 274 H HN 0.207 nan 8.280 nan 0.000 0.508 275 A N 1.082 123.611 122.820 -0.485 0.000 1.902 275 A HA -0.139 4.180 4.320 -0.000 0.000 0.217 275 A C 2.405 179.793 177.584 -0.327 0.000 1.181 275 A CA 1.183 52.916 52.037 -0.507 0.000 0.623 275 A CB -0.623 18.293 19.000 -0.141 0.000 0.818 275 A HN 0.291 nan 8.150 nan 0.000 0.443 276 I N -0.391 120.005 120.570 -0.290 0.000 2.179 276 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 276 I C 2.320 178.382 176.117 -0.091 0.000 1.088 276 I CA 1.413 62.554 61.300 -0.265 0.000 1.357 276 I CB -0.325 37.453 38.000 -0.369 0.000 1.051 276 I HN 0.311 nan 8.210 nan 0.000 0.409 277 I N 0.194 120.695 120.570 -0.115 0.000 2.163 277 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 277 I C 2.643 178.836 176.117 0.128 0.000 1.085 277 I CA 1.315 62.643 61.300 0.046 0.000 1.347 277 I CB -0.332 37.600 38.000 -0.113 0.000 1.044 277 I HN 0.119 nan 8.210 nan 0.000 0.408 278 R N 0.822 121.267 120.500 -0.092 0.000 2.115 278 R HA -0.142 4.198 4.340 -0.000 0.000 0.230 278 R C 2.147 178.493 176.300 0.077 0.000 1.111 278 R CA 1.120 57.209 56.100 -0.019 0.000 0.976 278 R CB -0.457 29.692 30.300 -0.250 0.000 0.870 278 R HN 0.296 nan 8.270 nan 0.000 0.445 279 K N 0.246 120.658 120.400 0.019 0.000 2.057 279 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 279 K C 1.321 177.989 176.600 0.113 0.000 1.050 279 K CA 1.452 57.779 56.287 0.067 0.000 0.935 279 K CB -0.001 32.522 32.500 0.037 0.000 0.715 279 K HN 0.094 nan 8.250 nan 0.000 0.439 280 N N -0.011 118.764 118.700 0.124 0.000 2.223 280 N HA -0.155 4.585 4.740 -0.000 0.000 0.185 280 N C 1.094 176.609 175.510 0.008 0.000 1.016 280 N CA 1.099 54.198 53.050 0.082 0.000 0.863 280 N CB -0.173 38.371 38.487 0.095 0.000 0.983 280 N HN 0.294 nan 8.380 nan 0.000 0.429 281 Y N -0.244 120.079 120.300 0.037 0.000 2.529 281 Y HA 0.180 4.730 4.550 -0.000 0.000 0.290 281 Y C 1.708 177.637 175.900 0.048 0.000 1.177 281 Y CA 0.515 58.617 58.100 0.005 0.000 1.305 281 Y CB 0.150 38.603 38.460 -0.012 0.000 1.047 281 Y HN 0.166 nan 8.280 nan 0.000 0.522 282 G N -0.795 108.146 108.800 0.234 0.000 2.184 282 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.206 282 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.206 282 G C 0.281 175.383 174.900 0.335 0.000 0.995 282 G CA -0.267 45.027 45.100 0.323 0.000 0.651 282 G HN 0.533 nan 8.290 nan 0.000 0.511 283 A N 0.481 123.450 122.820 0.248 0.000 2.371 283 A HA 0.763 5.083 4.320 -0.000 0.000 0.257 283 A C 1.478 179.139 177.584 0.128 0.000 1.089 283 A CA 1.118 53.246 52.037 0.152 0.000 0.794 283 A CB 0.721 19.814 19.000 0.155 0.000 1.029 283 A HN 1.546 nan 8.150 nan 0.000 0.488 284 S N 0.440 116.227 115.700 0.145 0.000 2.506 284 S HA 0.246 4.716 4.470 -0.000 0.000 0.219 284 S C 0.292 174.955 174.600 0.105 0.000 1.031 284 S CA 0.224 58.513 58.200 0.148 0.000 0.911 284 S CB -0.174 63.155 63.200 0.214 0.000 0.812 284 S HN 0.781 nan 8.310 nan 0.000 0.497 285 H N -0.255 118.855 119.070 0.067 0.000 2.821 285 H HA 0.727 5.283 4.556 -0.000 0.000 0.373 285 H C -1.869 173.596 175.328 0.228 0.000 1.165 285 H CA -0.953 55.158 56.048 0.106 0.000 1.154 285 H CB 1.517 31.308 29.762 0.049 0.000 1.765 285 H HN 0.232 nan 8.280 nan 0.000 0.549 286 F N 2.094 122.133 119.950 0.148 0.000 2.573 286 F HA 0.478 5.005 4.527 -0.000 0.000 0.316 286 F C -1.355 174.537 175.800 0.154 0.000 1.148 286 F CA -1.010 57.070 58.000 0.134 0.000 0.940 286 F CB 0.962 40.011 39.000 0.081 0.000 1.214 286 F HN 0.464 nan 8.300 nan 0.000 0.448 287 I N 6.336 126.688 120.570 -0.363 0.000 2.416 287 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 287 I C -0.649 175.128 176.117 -0.567 0.000 1.051 287 I CA -0.560 60.597 61.300 -0.239 0.000 1.375 287 I CB 1.060 39.125 38.000 0.108 0.000 1.407 287 I HN 0.255 nan 8.210 nan 0.000 0.516 288 V N 6.349 126.134 119.914 -0.216 0.000 2.357 288 V HA 0.468 4.588 4.120 -0.000 0.000 0.284 288 V C 0.725 176.909 176.094 0.149 0.000 1.018 288 V CA -0.540 61.660 62.300 -0.167 0.000 0.841 288 V CB 1.256 32.985 31.823 -0.156 0.000 0.991 288 V HN 0.905 nan 8.190 nan 0.000 0.437 289 G N 3.452 112.440 108.800 0.313 0.000 2.580 289 G HA2 0.431 4.391 3.960 -0.000 0.000 0.278 289 G HA3 0.431 4.391 3.960 -0.000 0.000 0.278 289 G C -0.163 174.706 174.900 -0.051 0.000 1.212 289 G CA -0.700 44.420 45.100 0.033 0.000 0.939 289 G HN 0.707 nan 8.290 nan 0.000 0.513 290 R N -0.038 120.343 120.500 -0.198 0.000 2.442 290 R HA 0.163 4.503 4.340 -0.000 0.000 0.291 290 R C -0.015 176.158 176.300 -0.211 0.000 1.069 290 R CA 0.338 56.274 56.100 -0.274 0.000 1.022 290 R CB 0.136 30.260 30.300 -0.294 0.000 0.976 290 R HN 0.615 nan 8.270 nan 0.000 0.443 291 D N 2.007 122.311 120.400 -0.160 0.000 2.708 291 D HA -0.255 4.385 4.640 -0.000 0.000 0.236 291 D C -0.839 175.404 176.300 -0.095 0.000 1.146 291 D CA 1.046 54.997 54.000 -0.082 0.000 0.662 291 D CB -1.451 39.318 40.800 -0.052 0.000 1.059 291 D HN 0.740 nan 8.370 nan 0.000 0.428 292 H N 0.083 119.052 119.070 -0.169 0.000 3.125 292 H HA 0.296 4.852 4.556 -0.000 0.000 0.310 292 H C 1.396 176.615 175.328 -0.182 0.000 0.980 292 H CA 1.317 57.270 56.048 -0.158 0.000 1.422 292 H CB 0.273 29.967 29.762 -0.114 0.000 1.432 292 H HN 0.416 nan 8.280 nan 0.000 0.577 293 A N 3.023 125.661 122.820 -0.303 0.000 2.798 293 A HA -0.183 4.137 4.320 -0.000 0.000 0.282 293 A C 0.994 178.475 177.584 -0.171 0.000 1.464 293 A CA 1.039 52.970 52.037 -0.176 0.000 0.844 293 A CB -1.999 16.935 19.000 -0.110 0.000 1.006 293 A HN 1.040 nan 8.150 nan 0.000 0.577 294 G N -1.462 107.244 108.800 -0.155 0.000 2.400 294 G HA2 0.534 4.494 3.960 -0.000 0.000 0.301 294 G HA3 0.534 4.494 3.960 -0.000 0.000 0.301 294 G C -1.142 173.735 174.900 -0.039 0.000 1.154 294 G CA -0.935 44.117 45.100 -0.080 0.000 0.852 294 G HN 0.158 nan 8.290 nan 0.000 0.511 295 P HA 0.158 nan 4.420 nan 0.000 0.236 295 P C 1.296 178.656 177.300 0.101 0.000 1.177 295 P CA 1.197 64.204 63.100 -0.154 0.000 0.773 295 P CB 0.492 31.768 31.700 -0.706 0.000 0.878 296 G N -0.610 108.341 108.800 0.251 0.000 2.826 296 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.233 296 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.233 296 G C -0.887 174.209 174.900 0.327 0.000 1.296 296 G CA -0.515 44.730 45.100 0.243 0.000 1.001 296 G HN 0.240 nan 8.290 nan 0.000 0.576 297 K N 1.392 121.910 120.400 0.196 0.000 2.328 297 K HA 0.466 4.786 4.320 -0.000 0.000 0.246 297 K C 0.470 177.001 176.600 -0.116 0.000 0.955 297 K CA -0.297 55.959 56.287 -0.052 0.000 0.817 297 K CB 1.985 34.460 32.500 -0.042 0.000 1.208 297 K HN 0.868 nan 8.250 nan 0.000 0.432 298 N N -1.034 117.371 118.700 -0.492 0.000 2.374 298 N HA -0.000 4.740 4.740 -0.000 0.000 0.284 298 N C 0.900 176.358 175.510 -0.087 0.000 1.280 298 N CA -0.367 52.504 53.050 -0.299 0.000 0.963 298 N CB 0.506 38.702 38.487 -0.485 0.000 1.141 298 N HN 0.509 nan 8.380 nan 0.000 0.565 299 S N -0.783 114.901 115.700 -0.027 0.000 2.442 299 S HA -0.126 4.344 4.470 -0.000 0.000 0.236 299 S C 1.102 175.686 174.600 -0.025 0.000 1.007 299 S CA 0.779 58.976 58.200 -0.004 0.000 0.965 299 S CB -0.363 62.846 63.200 0.015 0.000 0.773 299 S HN 0.553 nan 8.310 nan 0.000 0.504 300 K N 0.757 121.123 120.400 -0.056 0.000 2.410 300 K HA 0.321 4.641 4.320 -0.000 0.000 0.200 300 K C 0.993 177.557 176.600 -0.059 0.000 1.023 300 K CA 0.277 56.534 56.287 -0.050 0.000 1.149 300 K CB 0.073 32.541 32.500 -0.053 0.000 0.859 300 K HN 0.496 nan 8.250 nan 0.000 0.514 301 G N 1.292 110.052 108.800 -0.068 0.000 2.160 301 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.251 301 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.251 301 G C 0.047 174.895 174.900 -0.087 0.000 1.008 301 G CA 0.024 45.088 45.100 -0.060 0.000 0.724 301 G HN 0.151 nan 8.290 nan 0.000 0.514 302 V N 1.434 121.257 119.914 -0.151 0.000 2.407 302 V HA 0.333 4.453 4.120 -0.000 0.000 0.278 302 V C 0.309 176.243 176.094 -0.268 0.000 1.037 302 V CA -1.189 61.007 62.300 -0.174 0.000 0.900 302 V CB 1.525 33.240 31.823 -0.180 0.000 0.983 302 V HN 0.281 nan 8.190 nan 0.000 0.459 303 D N 3.532 123.842 120.400 -0.151 0.000 2.455 303 D HA 0.080 4.720 4.640 -0.000 0.000 0.241 303 D C 0.709 176.921 176.300 -0.145 0.000 1.138 303 D CA 0.306 54.250 54.000 -0.093 0.000 0.877 303 D CB 1.082 41.895 40.800 0.021 0.000 1.187 303 D HN 0.440 nan 8.370 nan 0.000 0.451 304 F N 0.625 120.573 119.950 -0.004 0.000 2.259 304 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 304 F C 0.615 176.189 175.800 -0.376 0.000 1.088 304 F CA 0.898 58.815 58.000 -0.139 0.000 1.358 304 F CB 0.048 38.999 39.000 -0.082 0.000 1.040 304 F HN 0.318 nan 8.300 nan 0.000 0.505 305 Y N -1.218 119.217 120.300 0.225 0.000 2.581 305 Y HA 0.560 5.110 4.550 -0.000 0.000 0.345 305 Y C 0.582 176.539 175.900 0.096 0.000 1.036 305 Y CA -1.953 56.238 58.100 0.152 0.000 1.042 305 Y CB 0.727 39.273 38.460 0.143 0.000 1.289 305 Y HN -0.215 nan 8.280 nan 0.000 0.471 306 G N 1.885 110.831 108.800 0.245 0.000 2.483 306 G HA2 0.274 4.234 3.960 -0.000 0.000 0.248 306 G HA3 0.274 4.234 3.960 -0.000 0.000 0.248 306 G C -1.635 173.350 174.900 0.141 0.000 1.248 306 G CA -1.161 44.040 45.100 0.168 0.000 0.838 306 G HN 0.459 nan 8.290 nan 0.000 0.566 307 P HA -0.167 nan 4.420 nan 0.000 0.217 307 P C 0.258 177.369 177.300 -0.315 0.000 1.148 307 P CA 1.479 64.498 63.100 -0.136 0.000 0.828 307 P CB 0.117 31.698 31.700 -0.199 0.000 0.783 308 Y N -0.896 119.454 120.300 0.083 0.000 2.507 308 Y HA 0.129 4.679 4.550 -0.000 0.000 0.254 308 Y C 1.787 177.730 175.900 0.071 0.000 1.171 308 Y CA -0.249 57.894 58.100 0.072 0.000 1.238 308 Y CB -0.361 38.136 38.460 0.061 0.000 1.148 308 Y HN -0.150 nan 8.280 nan 0.000 0.525 309 D N 0.865 121.374 120.400 0.180 0.000 2.104 309 D HA -0.216 4.424 4.640 -0.000 0.000 0.194 309 D C 2.264 178.632 176.300 0.113 0.000 0.994 309 D CA 1.650 55.746 54.000 0.160 0.000 0.830 309 D CB -0.199 40.729 40.800 0.213 0.000 0.959 309 D HN 0.345 nan 8.370 nan 0.000 0.452 310 A N 0.609 123.472 122.820 0.072 0.000 1.877 310 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 310 A C 2.132 179.740 177.584 0.040 0.000 1.186 310 A CA 1.923 53.975 52.037 0.025 0.000 0.620 310 A CB -0.792 18.203 19.000 -0.008 0.000 0.822 310 A HN 0.268 nan 8.150 nan 0.000 0.443 311 Q N -0.365 119.480 119.800 0.076 0.000 2.061 311 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 311 Q C 1.945 178.000 176.000 0.093 0.000 0.984 311 Q CA 2.106 57.968 55.803 0.100 0.000 0.846 311 Q CB -0.179 28.672 28.738 0.189 0.000 0.902 311 Q HN 0.791 nan 8.270 nan 0.000 0.421 312 E N 0.110 120.371 120.200 0.102 0.000 2.077 312 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 312 E C 2.006 178.616 176.600 0.015 0.000 0.989 312 E CA 1.075 57.512 56.400 0.061 0.000 0.800 312 E CB -0.070 29.671 29.700 0.069 0.000 0.746 312 E HN 0.245 nan 8.360 nan 0.000 0.452 313 L N 0.408 121.647 121.223 0.026 0.000 2.027 313 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 313 L C 2.165 179.056 176.870 0.035 0.000 1.074 313 L CA 1.319 56.153 54.840 -0.009 0.000 0.745 313 L CB -0.218 41.882 42.059 0.070 0.000 0.898 313 L HN -0.034 nan 8.230 nan 0.000 0.433 314 V N -0.440 119.533 119.914 0.098 0.000 2.358 314 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 314 V C 2.572 178.741 176.094 0.125 0.000 1.047 314 V CA 1.691 64.080 62.300 0.149 0.000 1.035 314 V CB -0.698 31.194 31.823 0.113 0.000 0.658 314 V HN 0.514 nan 8.190 nan 0.000 0.452 315 E N 1.472 121.719 120.200 0.077 0.000 2.085 315 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 315 E C 2.309 178.946 176.600 0.062 0.000 0.994 315 E CA 1.751 58.196 56.400 0.075 0.000 0.801 315 E CB -0.413 29.323 29.700 0.059 0.000 0.743 315 E HN 0.719 nan 8.360 nan 0.000 0.453 316 S N -1.184 114.494 115.700 -0.037 0.000 2.423 316 S HA -0.152 4.318 4.470 -0.000 0.000 0.231 316 S C 1.441 175.970 174.600 -0.119 0.000 1.014 316 S CA 0.903 59.017 58.200 -0.143 0.000 0.965 316 S CB -0.458 62.551 63.200 -0.318 0.000 0.785 316 S HN 0.369 nan 8.310 nan 0.000 0.495 317 Y N 2.583 122.926 120.300 0.071 0.000 2.458 317 Y HA 0.327 4.877 4.550 -0.000 0.000 0.256 317 Y C 2.075 178.037 175.900 0.104 0.000 1.159 317 Y CA -0.492 57.653 58.100 0.076 0.000 1.261 317 Y CB -0.172 38.315 38.460 0.045 0.000 1.119 317 Y HN 0.410 nan 8.280 nan 0.000 0.524 318 K N -0.371 120.180 120.400 0.252 0.000 2.059 318 K HA -0.293 4.027 4.320 -0.000 0.000 0.212 318 K C 1.115 177.795 176.600 0.134 0.000 1.050 318 K CA 2.524 58.909 56.287 0.164 0.000 0.927 318 K CB -0.721 31.844 32.500 0.108 0.000 0.714 318 K HN 0.293 nan 8.250 nan 0.000 0.447 319 H N 0.637 119.752 119.070 0.075 0.000 2.387 319 H HA -0.052 4.504 4.556 -0.000 0.000 0.299 319 H C 2.135 177.513 175.328 0.082 0.000 1.090 319 H CA 1.793 57.879 56.048 0.064 0.000 1.332 319 H CB -0.097 29.697 29.762 0.053 0.000 1.386 319 H HN 0.571 nan 8.280 nan 0.000 0.516 320 E N 0.478 120.826 120.200 0.247 0.000 2.152 320 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 320 E C 1.567 178.273 176.600 0.177 0.000 0.983 320 E CA 0.476 56.994 56.400 0.196 0.000 0.818 320 E CB 0.010 29.840 29.700 0.216 0.000 0.758 320 E HN 0.422 nan 8.360 nan 0.000 0.467 321 L N 0.417 121.734 121.223 0.157 0.000 2.418 321 L HA -0.007 4.332 4.340 -0.000 0.000 0.218 321 L C 0.576 177.502 176.870 0.092 0.000 1.125 321 L CA 0.377 55.287 54.840 0.117 0.000 0.835 321 L CB 0.063 42.151 42.059 0.047 0.000 0.953 321 L HN 0.177 nan 8.230 nan 0.000 0.454 322 D N 0.745 121.184 120.400 0.064 0.000 2.699 322 D HA -0.238 4.402 4.640 -0.000 0.000 0.239 322 D C -0.415 175.879 176.300 -0.010 0.000 1.136 322 D CA 0.622 54.633 54.000 0.019 0.000 0.668 322 D CB -0.898 39.928 40.800 0.044 0.000 1.060 322 D HN 0.305 nan 8.370 nan 0.000 0.429 323 I N -0.260 120.291 120.570 -0.031 0.000 2.865 323 I HA 0.457 4.627 4.170 -0.000 0.000 0.302 323 I C -0.606 175.445 176.117 -0.111 0.000 1.140 323 I CA -0.993 60.273 61.300 -0.056 0.000 1.021 323 I CB 1.874 39.875 38.000 0.002 0.000 1.233 323 I HN -0.084 nan 8.210 nan 0.000 0.427 324 E N 4.163 124.225 120.200 -0.230 0.000 2.191 324 E HA 0.472 4.822 4.350 -0.000 0.000 0.278 324 E C -1.611 174.958 176.600 -0.053 0.000 0.972 324 E CA -0.425 55.825 56.400 -0.251 0.000 0.804 324 E CB 1.779 31.098 29.700 -0.636 0.000 1.110 324 E HN 0.316 nan 8.360 nan 0.000 0.394 325 V N 4.683 124.607 119.914 0.016 0.000 2.439 325 V HA 0.352 4.472 4.120 -0.000 0.000 0.282 325 V C -0.495 175.649 176.094 0.082 0.000 1.039 325 V CA -0.774 61.573 62.300 0.078 0.000 0.913 325 V CB 1.564 33.434 31.823 0.078 0.000 0.983 325 V HN 0.539 nan 8.190 nan 0.000 0.460 326 V N 7.442 127.409 119.914 0.087 0.000 2.326 326 V HA 0.329 4.449 4.120 -0.000 0.000 0.281 326 V C -2.403 173.738 176.094 0.078 0.000 1.015 326 V CA -1.986 60.366 62.300 0.086 0.000 0.823 326 V CB 1.581 33.460 31.823 0.095 0.000 1.009 326 V HN 0.736 nan 8.190 nan 0.000 0.436 327 P HA 0.021 nan 4.420 nan 0.000 0.265 327 P C -0.324 177.080 177.300 0.174 0.000 1.193 327 P CA -0.033 63.155 63.100 0.147 0.000 0.765 327 P CB 0.258 32.048 31.700 0.151 0.000 0.823 328 F N 4.684 124.681 119.950 0.078 0.000 2.557 328 F HA 0.065 4.592 4.527 -0.000 0.000 0.384 328 F C 0.739 176.592 175.800 0.088 0.000 1.057 328 F CA 0.235 58.292 58.000 0.095 0.000 1.169 328 F CB 0.181 39.249 39.000 0.114 0.000 1.070 328 F HN 0.184 nan 8.300 nan 0.000 0.554 329 R N 6.979 127.349 120.500 -0.217 0.000 2.335 329 R HA 0.228 4.568 4.340 -0.000 0.000 0.302 329 R C -0.429 175.725 176.300 -0.244 0.000 1.147 329 R CA -1.052 54.983 56.100 -0.109 0.000 1.111 329 R CB 0.992 31.247 30.300 -0.076 0.000 1.122 329 R HN 0.599 nan 8.270 nan 0.000 0.557 330 M N 3.070 122.615 119.600 -0.092 0.000 2.250 330 M HA 0.025 4.505 4.480 -0.000 0.000 0.337 330 M C -0.268 176.009 176.300 -0.039 0.000 1.161 330 M CA -0.037 55.230 55.300 -0.054 0.000 1.088 330 M CB 0.772 33.501 32.600 0.214 0.000 1.639 330 M HN 0.367 nan 8.290 nan 0.000 0.447 331 V N 1.797 121.677 119.914 -0.057 0.000 2.919 331 V HA 0.961 5.080 4.120 -0.000 0.000 0.316 331 V C -0.336 175.816 176.094 0.096 0.000 1.077 331 V CA -0.554 61.753 62.300 0.012 0.000 0.977 331 V CB 1.679 33.502 31.823 -0.000 0.000 1.039 331 V HN 0.924 nan 8.190 nan 0.000 0.441 332 T N 1.185 115.819 114.554 0.134 0.000 2.887 332 T HA 0.575 4.925 4.350 -0.000 0.000 0.292 332 T C -1.758 173.029 174.700 0.146 0.000 1.087 332 T CA -0.400 61.796 62.100 0.160 0.000 1.009 332 T CB 1.663 70.575 68.868 0.072 0.000 1.203 332 T HN 0.932 nan 8.240 nan 0.000 0.518 333 Y N 2.404 122.639 120.300 -0.109 0.000 2.326 333 Y HA 0.631 5.181 4.550 -0.000 0.000 0.337 333 Y C -1.238 174.418 175.900 -0.408 0.000 1.023 333 Y CA -1.301 56.527 58.100 -0.454 0.000 1.143 333 Y CB 0.618 38.773 38.460 -0.509 0.000 1.183 333 Y HN 0.403 nan 8.280 nan 0.000 0.485 334 L N 10.043 130.655 121.223 -1.017 0.000 2.287 334 L HA 0.376 4.715 4.340 -0.000 0.000 0.280 334 L C -1.532 174.691 176.870 -1.077 0.000 1.055 334 L CA -1.961 52.404 54.840 -0.791 0.000 0.863 334 L CB 1.103 42.886 42.059 -0.461 0.000 1.245 334 L HN 0.545 nan 8.230 nan 0.000 0.432 335 P HA -0.184 nan 4.420 nan 0.000 0.215 335 P C 0.490 177.573 177.300 -0.362 0.000 1.153 335 P CA 1.297 64.017 63.100 -0.633 0.000 0.853 335 P CB 0.475 31.953 31.700 -0.370 0.000 0.788 336 D N -0.126 120.097 120.400 -0.295 0.000 2.310 336 D HA -0.096 4.544 4.640 -0.000 0.000 0.212 336 D C 1.361 177.556 176.300 -0.175 0.000 0.965 336 D CA 0.971 54.857 54.000 -0.190 0.000 0.879 336 D CB -0.029 40.679 40.800 -0.154 0.000 0.921 336 D HN 0.440 nan 8.370 nan 0.000 0.510 337 E N -0.038 120.021 120.200 -0.236 0.000 2.641 337 E HA -0.012 4.338 4.350 -0.000 0.000 0.224 337 E C -0.557 175.931 176.600 -0.187 0.000 0.951 337 E CA -0.200 56.092 56.400 -0.181 0.000 1.102 337 E CB 0.827 30.427 29.700 -0.166 0.000 1.091 337 E HN -0.112 nan 8.360 nan 0.000 0.507 338 D N 2.218 122.456 120.400 -0.269 0.000 2.740 338 D HA -0.216 4.424 4.640 -0.000 0.000 0.231 338 D C -0.630 175.610 176.300 -0.099 0.000 1.194 338 D CA 1.237 55.143 54.000 -0.156 0.000 0.673 338 D CB -0.685 40.121 40.800 0.010 0.000 0.995 338 D HN 0.423 nan 8.370 nan 0.000 0.411 339 R N -0.813 119.508 120.500 -0.297 0.000 2.752 339 R HA 0.583 4.923 4.340 -0.000 0.000 0.271 339 R C -1.218 174.903 176.300 -0.297 0.000 1.026 339 R CA -1.009 55.008 56.100 -0.138 0.000 0.901 339 R CB 0.650 30.907 30.300 -0.072 0.000 1.243 339 R HN -0.030 nan 8.270 nan 0.000 0.463 340 Y N -0.252 120.067 120.300 0.032 0.000 2.387 340 Y HA 0.792 5.342 4.550 -0.000 0.000 0.336 340 Y C 0.076 175.957 175.900 -0.031 0.000 1.067 340 Y CA -0.202 57.914 58.100 0.026 0.000 1.114 340 Y CB 2.516 41.001 38.460 0.041 0.000 1.208 340 Y HN 0.912 nan 8.280 nan 0.000 0.458 341 A N 3.526 126.397 122.820 0.085 0.000 2.572 341 A HA 0.733 5.053 4.320 -0.000 0.000 0.295 341 A C -3.164 174.432 177.584 0.020 0.000 1.072 341 A CA -2.112 49.939 52.037 0.024 0.000 0.691 341 A CB 1.448 20.431 19.000 -0.027 0.000 1.291 341 A HN 0.442 nan 8.150 nan 0.000 0.404 342 P HA 0.195 nan 4.420 nan 0.000 0.268 342 P C 0.777 178.083 177.300 0.010 0.000 1.204 342 P CA -0.017 63.082 63.100 -0.002 0.000 0.768 342 P CB 0.371 32.064 31.700 -0.012 0.000 0.842 343 I N 1.661 122.247 120.570 0.027 0.000 2.423 343 I HA -0.249 3.921 4.170 -0.000 0.000 0.254 343 I C 1.411 177.548 176.117 0.033 0.000 1.151 343 I CA 1.463 62.785 61.300 0.036 0.000 1.421 343 I CB -0.388 37.650 38.000 0.064 0.000 1.079 343 I HN 0.421 nan 8.210 nan 0.000 0.431 344 D N 0.430 120.853 120.400 0.038 0.000 2.117 344 D HA -0.231 4.409 4.640 -0.000 0.000 0.198 344 D C 2.076 178.385 176.300 0.015 0.000 0.982 344 D CA 1.139 55.160 54.000 0.035 0.000 0.828 344 D CB -0.234 40.591 40.800 0.042 0.000 0.967 344 D HN 0.289 nan 8.370 nan 0.000 0.464 345 Q N 0.216 120.020 119.800 0.006 0.000 2.248 345 Q HA -0.109 4.231 4.340 -0.000 0.000 0.208 345 Q C 0.291 176.284 176.000 -0.012 0.000 0.984 345 Q CA 0.737 56.536 55.803 -0.006 0.000 0.875 345 Q CB 0.083 28.813 28.738 -0.012 0.000 0.910 345 Q HN 0.151 nan 8.270 nan 0.000 0.433 346 I N 2.217 122.780 120.570 -0.011 0.000 2.260 346 I HA 0.099 4.269 4.170 -0.000 0.000 0.297 346 I C -0.058 176.054 176.117 -0.010 0.000 1.143 346 I CA -0.422 60.867 61.300 -0.019 0.000 1.271 346 I CB -0.614 37.371 38.000 -0.026 0.000 1.461 346 I HN 0.171 nan 8.210 nan 0.000 0.530 347 D N 4.099 124.492 120.400 -0.011 0.000 2.361 347 D HA -0.001 4.639 4.640 -0.000 0.000 0.239 347 D C 0.286 176.581 176.300 -0.009 0.000 1.200 347 D CA 0.154 54.150 54.000 -0.007 0.000 0.915 347 D CB 0.941 41.736 40.800 -0.009 0.000 1.170 347 D HN 0.374 nan 8.370 nan 0.000 0.444 348 T N 2.317 116.869 114.554 -0.004 0.000 3.333 348 T HA 0.188 4.538 4.350 -0.000 0.000 0.240 348 T C 0.225 174.918 174.700 -0.011 0.000 0.961 348 T CA 0.261 62.358 62.100 -0.005 0.000 1.215 348 T CB -0.626 68.242 68.868 -0.001 0.000 1.031 348 T HN 0.380 nan 8.240 nan 0.000 0.709 349 T N 0.714 115.258 114.554 -0.016 0.000 2.565 349 T HA 0.365 4.715 4.350 -0.000 0.000 0.253 349 T C -0.882 173.802 174.700 -0.026 0.000 0.868 349 T CA -0.718 61.370 62.100 -0.020 0.000 1.213 349 T CB 0.952 69.807 68.868 -0.022 0.000 1.518 349 T HN 0.093 nan 8.240 nan 0.000 0.474 350 K N 2.599 122.980 120.400 -0.031 0.000 2.403 350 K HA 0.418 4.737 4.320 -0.000 0.000 0.235 350 K C -1.226 175.345 176.600 -0.050 0.000 1.142 350 K CA -0.057 56.208 56.287 -0.037 0.000 1.114 350 K CB -0.496 31.983 32.500 -0.034 0.000 1.777 350 K HN 0.637 nan 8.250 nan 0.000 0.424 351 T N 2.457 116.978 114.554 -0.055 0.000 2.949 351 T HA 0.307 4.656 4.350 -0.000 0.000 0.300 351 T C -0.404 174.244 174.700 -0.087 0.000 0.988 351 T CA -0.614 61.441 62.100 -0.075 0.000 0.993 351 T CB 1.723 70.548 68.868 -0.072 0.000 0.984 351 T HN 0.363 nan 8.240 nan 0.000 0.442 352 R N 2.255 122.688 120.500 -0.112 0.000 2.410 352 R HA 0.681 5.021 4.340 -0.000 0.000 0.288 352 R C -0.152 176.042 176.300 -0.176 0.000 1.051 352 R CA -0.292 55.732 56.100 -0.127 0.000 1.021 352 R CB 0.601 30.823 30.300 -0.129 0.000 1.032 352 R HN 0.772 nan 8.270 nan 0.000 0.481 353 T N 1.076 115.533 114.554 -0.162 0.000 2.903 353 T HA 0.453 4.803 4.350 -0.000 0.000 0.299 353 T C -0.606 173.971 174.700 -0.206 0.000 1.093 353 T CA -0.949 61.032 62.100 -0.198 0.000 1.002 353 T CB 1.194 69.992 68.868 -0.118 0.000 1.127 353 T HN 0.360 nan 8.240 nan 0.000 0.488 354 L N 2.556 123.597 121.223 -0.303 0.000 2.322 354 L HA 0.642 4.982 4.340 -0.000 0.000 0.281 354 L C -0.235 176.525 176.870 -0.185 0.000 1.014 354 L CA -0.901 53.669 54.840 -0.449 0.000 0.815 354 L CB 1.336 42.688 42.059 -1.178 0.000 1.247 354 L HN 0.716 nan 8.230 nan 0.000 0.421 355 N N 4.184 122.957 118.700 0.123 0.000 2.494 355 N HA 0.600 5.339 4.740 -0.000 0.000 0.270 355 N C -1.288 174.433 175.510 0.351 0.000 1.285 355 N CA -0.522 52.745 53.050 0.363 0.000 0.812 355 N CB 3.109 41.719 38.487 0.205 0.000 1.557 355 N HN 0.381 nan 8.380 nan 0.000 0.487 356 I N 1.288 121.985 120.570 0.212 0.000 2.468 356 I HA 0.124 4.294 4.170 -0.000 0.000 0.284 356 I C 0.585 176.655 176.117 -0.077 0.000 1.038 356 I CA -0.555 60.655 61.300 -0.149 0.000 1.083 356 I CB 1.708 39.187 38.000 -0.869 0.000 1.223 356 I HN 0.528 nan 8.210 nan 0.000 0.443 357 S N 3.699 119.387 115.700 -0.021 0.000 2.589 357 S HA 0.172 4.642 4.470 -0.000 0.000 0.265 357 S C 1.413 176.022 174.600 0.015 0.000 1.342 357 S CA 0.048 58.268 58.200 0.033 0.000 1.005 357 S CB 1.413 64.632 63.200 0.031 0.000 0.909 357 S HN 0.814 nan 8.310 nan 0.000 0.555 358 G N 0.756 109.601 108.800 0.074 0.000 2.422 358 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 358 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 358 G C 1.241 176.164 174.900 0.038 0.000 1.146 358 G CA 1.177 46.328 45.100 0.085 0.000 0.769 358 G HN 0.752 nan 8.290 nan 0.000 0.547 359 T N 0.632 115.201 114.554 0.025 0.000 2.674 359 T HA -0.092 4.258 4.350 -0.000 0.000 0.265 359 T C 2.213 176.904 174.700 -0.015 0.000 1.039 359 T CA 1.627 63.734 62.100 0.011 0.000 1.150 359 T CB -0.163 68.714 68.868 0.014 0.000 0.864 359 T HN 0.400 nan 8.240 nan 0.000 0.427 360 E N 0.990 121.167 120.200 -0.037 0.000 2.077 360 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 360 E C 1.993 178.527 176.600 -0.110 0.000 0.989 360 E CA 0.734 57.091 56.400 -0.071 0.000 0.800 360 E CB -0.576 29.072 29.700 -0.088 0.000 0.746 360 E HN 0.337 nan 8.360 nan 0.000 0.452 361 L N 0.872 122.010 121.223 -0.142 0.000 2.017 361 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 361 L C 2.494 179.327 176.870 -0.062 0.000 1.073 361 L CA 2.178 56.920 54.840 -0.163 0.000 0.745 361 L CB -0.643 41.326 42.059 -0.150 0.000 0.894 361 L HN 0.104 nan 8.230 nan 0.000 0.432 362 R N -0.667 119.823 120.500 -0.017 0.000 2.083 362 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 362 R C 2.443 178.738 176.300 -0.008 0.000 1.137 362 R CA 1.876 57.980 56.100 0.006 0.000 0.951 362 R CB -0.179 30.133 30.300 0.020 0.000 0.851 362 R HN 0.373 nan 8.270 nan 0.000 0.434 363 R N -0.382 120.106 120.500 -0.019 0.000 2.092 363 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 363 R C 2.484 178.767 176.300 -0.029 0.000 1.119 363 R CA 1.383 57.471 56.100 -0.020 0.000 0.970 363 R CB -0.167 30.122 30.300 -0.020 0.000 0.864 363 R HN 0.249 nan 8.270 nan 0.000 0.440 364 R N 0.587 121.057 120.500 -0.049 0.000 2.075 364 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 364 R C 2.299 178.575 176.300 -0.040 0.000 1.126 364 R CA 1.084 57.151 56.100 -0.056 0.000 0.963 364 R CB -0.359 29.884 30.300 -0.094 0.000 0.858 364 R HN 0.206 nan 8.270 nan 0.000 0.435 365 L N 0.281 121.485 121.223 -0.032 0.000 2.191 365 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 365 L C 2.289 179.155 176.870 -0.007 0.000 1.103 365 L CA 1.303 56.135 54.840 -0.013 0.000 0.769 365 L CB -0.274 41.788 42.059 0.005 0.000 0.908 365 L HN 0.152 nan 8.230 nan 0.000 0.438 366 R N -0.470 120.026 120.500 -0.008 0.000 2.240 366 R HA -0.016 4.324 4.340 -0.000 0.000 0.203 366 R C 1.494 177.790 176.300 -0.007 0.000 1.011 366 R CA 0.881 56.979 56.100 -0.004 0.000 1.007 366 R CB 0.196 30.495 30.300 -0.001 0.000 0.911 366 R HN 0.368 nan 8.270 nan 0.000 0.468 367 V N -4.107 115.800 119.914 -0.012 0.000 3.380 367 V HA 0.467 4.586 4.120 -0.000 0.000 0.307 367 V C 0.783 176.869 176.094 -0.014 0.000 1.434 367 V CA 0.191 62.484 62.300 -0.012 0.000 1.075 367 V CB 0.418 32.233 31.823 -0.014 0.000 0.954 367 V HN 0.277 nan 8.190 nan 0.000 0.444 368 G N 0.305 109.096 108.800 -0.015 0.000 2.198 368 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.260 368 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.260 368 G C 0.549 175.435 174.900 -0.024 0.000 1.025 368 G CA 0.147 45.237 45.100 -0.017 0.000 0.769 368 G HN 1.500 nan 8.290 nan 0.000 0.507 369 G N -0.470 108.311 108.800 -0.033 0.000 2.432 369 G HA2 0.534 4.493 3.960 -0.000 0.000 0.257 369 G HA3 0.534 4.493 3.960 -0.000 0.000 0.257 369 G C 0.156 175.022 174.900 -0.057 0.000 1.238 369 G CA -0.264 44.810 45.100 -0.043 0.000 0.838 369 G HN 0.443 nan 8.290 nan 0.000 0.547 370 E N 0.030 120.195 120.200 -0.058 0.000 2.413 370 E HA 0.181 4.531 4.350 -0.000 0.000 0.263 370 E C 0.224 176.753 176.600 -0.118 0.000 1.015 370 E CA 0.316 56.673 56.400 -0.071 0.000 0.916 370 E CB 0.933 30.598 29.700 -0.058 0.000 0.947 370 E HN 0.138 nan 8.360 nan 0.000 0.440 371 I N 4.725 125.214 120.570 -0.134 0.000 2.418 371 I HA 0.240 4.410 4.170 -0.000 0.000 0.287 371 I C -2.087 173.875 176.117 -0.258 0.000 1.008 371 I CA -2.696 58.477 61.300 -0.212 0.000 1.104 371 I CB 1.011 38.931 38.000 -0.133 0.000 1.264 371 I HN 0.399 nan 8.210 nan 0.000 0.438 372 P HA 0.141 nan 4.420 nan 0.000 0.269 372 P C 0.376 177.351 177.300 -0.542 0.000 1.209 372 P CA -0.051 62.696 63.100 -0.588 0.000 0.776 372 P CB 1.278 32.301 31.700 -1.127 0.000 0.876 373 E N 1.517 121.517 120.200 -0.332 0.000 2.268 373 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 373 E C 1.654 178.121 176.600 -0.221 0.000 0.995 373 E CA 0.919 57.191 56.400 -0.212 0.000 0.836 373 E CB -0.173 29.475 29.700 -0.087 0.000 0.763 373 E HN 0.701 nan 8.360 nan 0.000 0.491 374 W N -0.109 121.080 121.300 -0.185 0.000 2.595 374 W HA -0.047 4.613 4.660 -0.000 0.000 0.257 374 W C 1.459 177.914 176.519 -0.108 0.000 1.267 374 W CA -0.045 57.098 57.345 -0.337 0.000 1.300 374 W CB -0.619 28.326 29.460 -0.858 0.000 1.120 374 W HN -0.038 nan 8.180 nan 0.000 0.618 375 F N 1.838 121.514 119.950 -0.456 0.000 2.274 375 F HA 0.284 4.811 4.527 -0.000 0.000 0.288 375 F C 0.766 176.421 175.800 -0.242 0.000 1.069 375 F CA 1.259 59.059 58.000 -0.335 0.000 1.343 375 F CB 0.038 38.592 39.000 -0.742 0.000 1.089 375 F HN -0.210 nan 8.300 nan 0.000 0.517 376 S N -1.643 113.858 115.700 -0.332 0.000 2.547 376 S HA 0.370 4.840 4.470 -0.000 0.000 0.270 376 S C -1.594 172.874 174.600 -0.219 0.000 1.150 376 S CA -0.682 57.329 58.200 -0.316 0.000 0.850 376 S CB 0.194 63.345 63.200 -0.082 0.000 1.118 376 S HN 0.065 nan 8.310 nan 0.000 0.461 377 Y N 2.604 122.884 120.300 -0.033 0.000 2.597 377 Y HA 0.172 4.722 4.550 -0.000 0.000 0.336 377 Y C -1.418 174.478 175.900 -0.006 0.000 1.216 377 Y CA -0.884 57.203 58.100 -0.022 0.000 1.463 377 Y CB 0.057 38.505 38.460 -0.020 0.000 1.303 377 Y HN 0.557 nan 8.280 nan 0.000 0.576 378 P HA -0.199 nan 4.420 nan 0.000 0.216 378 P C 0.761 178.107 177.300 0.075 0.000 1.153 378 P CA 1.774 64.918 63.100 0.074 0.000 0.858 378 P CB 0.296 32.029 31.700 0.055 0.000 0.789 379 E N -1.026 119.226 120.200 0.087 0.000 2.150 379 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 379 E C 1.933 178.568 176.600 0.058 0.000 0.985 379 E CA 0.800 57.232 56.400 0.054 0.000 0.814 379 E CB -0.906 28.811 29.700 0.028 0.000 0.752 379 E HN 0.064 nan 8.360 nan 0.000 0.466 380 V N 0.091 120.065 119.914 0.100 0.000 2.379 380 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 380 V C 2.165 178.313 176.094 0.090 0.000 1.044 380 V CA 1.088 63.445 62.300 0.094 0.000 1.036 380 V CB -0.276 31.642 31.823 0.158 0.000 0.664 380 V HN 0.142 nan 8.190 nan 0.000 0.453 381 V N 0.232 120.209 119.914 0.104 0.000 2.332 381 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 381 V C 2.505 178.631 176.094 0.054 0.000 1.055 381 V CA 2.316 64.670 62.300 0.089 0.000 1.038 381 V CB -0.697 31.164 31.823 0.063 0.000 0.651 381 V HN 0.512 nan 8.190 nan 0.000 0.450 382 K N 0.525 120.950 120.400 0.041 0.000 2.063 382 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 382 K C 1.771 178.383 176.600 0.020 0.000 1.048 382 K CA 1.730 58.032 56.287 0.025 0.000 0.928 382 K CB -0.516 31.997 32.500 0.021 0.000 0.713 382 K HN 0.485 nan 8.250 nan 0.000 0.442 383 I N 0.125 120.707 120.570 0.020 0.000 2.394 383 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 383 I C 1.717 177.837 176.117 0.006 0.000 1.136 383 I CA 0.957 62.261 61.300 0.006 0.000 1.425 383 I CB -0.082 37.913 38.000 -0.009 0.000 1.079 383 I HN 0.104 nan 8.210 nan 0.000 0.425 384 L N -0.065 121.173 121.223 0.024 0.000 2.446 384 L HA 0.026 4.365 4.340 -0.000 0.000 0.219 384 L C 1.193 178.080 176.870 0.028 0.000 1.116 384 L CA -0.158 54.702 54.840 0.033 0.000 0.844 384 L CB -0.210 41.896 42.059 0.078 0.000 0.970 384 L HN 0.072 nan 8.230 nan 0.000 0.457 385 R N 1.581 122.094 120.500 0.023 0.000 2.446 385 R HA -0.070 4.270 4.340 -0.000 0.000 0.314 385 R C 0.267 176.571 176.300 0.007 0.000 1.003 385 R CA 0.256 56.364 56.100 0.013 0.000 1.018 385 R CB -0.401 29.905 30.300 0.010 0.000 0.945 385 R HN 0.074 nan 8.270 nan 0.000 0.419 386 E N 1.277 121.480 120.200 0.005 0.000 2.494 386 E HA -0.259 4.091 4.350 -0.000 0.000 0.249 386 E C -0.484 176.117 176.600 0.002 0.000 1.184 386 E CA 1.460 57.862 56.400 0.002 0.000 0.727 386 E CB -1.351 28.349 29.700 -0.001 0.000 1.281 386 E HN 0.707 nan 8.360 nan 0.000 0.405 387 S N 0.000 115.703 115.700 0.004 0.000 2.498 387 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 387 S CA 0.000 58.200 58.200 0.001 0.000 1.107 387 S CB 0.000 63.201 63.200 0.001 0.000 0.593 387 S HN 0.000 nan 8.310 nan 0.000 0.517