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 2xhd_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLRTP VNLAVLKLSE QGVLDKLKNK DATA SEQUENCE WWYDXXXcG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.621 176.600 0.035 0.000 0.988 4 K CA 0.000 56.298 56.287 0.019 0.000 0.838 4 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 5 T N 2.228 116.800 114.554 0.030 0.000 2.761 5 T HA 0.425 4.774 4.350 -0.001 0.000 0.296 5 T C 0.279 174.995 174.700 0.026 0.000 0.934 5 T CA -0.358 61.774 62.100 0.052 0.000 1.091 5 T CB 0.718 69.609 68.868 0.037 0.000 0.896 5 T HN 0.537 nan 8.240 nan 0.000 0.515 6 V N 5.072 125.008 119.914 0.036 0.000 2.508 6 V HA 0.111 4.230 4.120 -0.001 0.000 0.281 6 V C 0.484 176.586 176.094 0.012 0.000 1.041 6 V CA -0.507 61.743 62.300 -0.083 0.000 1.016 6 V CB 1.002 32.580 31.823 -0.408 0.000 0.984 6 V HN 0.646 nan 8.190 nan 0.000 0.478 7 V N 6.655 126.552 119.914 -0.029 0.000 2.389 7 V HA 0.196 4.315 4.120 -0.001 0.000 0.264 7 V C 0.149 176.236 176.094 -0.011 0.000 1.049 7 V CA -0.271 62.030 62.300 0.001 0.000 0.932 7 V CB 1.296 33.110 31.823 -0.015 0.000 1.011 7 V HN 0.615 nan 8.190 nan 0.000 0.475 8 V N 4.516 124.452 119.914 0.038 0.000 2.350 8 V HA 0.283 4.403 4.120 -0.001 0.000 0.276 8 V C 0.556 176.636 176.094 -0.024 0.000 1.028 8 V CA -0.189 62.117 62.300 0.011 0.000 0.860 8 V CB 1.584 33.450 31.823 0.072 0.000 0.990 8 V HN 0.900 nan 8.190 nan 0.000 0.453 9 T N 4.096 118.618 114.554 -0.053 0.000 2.856 9 T HA 0.533 4.882 4.350 -0.001 0.000 0.292 9 T C -0.106 174.535 174.700 -0.098 0.000 0.980 9 T CA 0.208 62.264 62.100 -0.074 0.000 1.091 9 T CB 1.063 69.890 68.868 -0.068 0.000 0.936 9 T HN 0.918 nan 8.240 nan 0.000 0.503 10 T N 3.526 117.998 114.554 -0.136 0.000 2.681 10 T HA 0.690 5.039 4.350 -0.001 0.000 0.296 10 T C -1.672 172.902 174.700 -0.210 0.000 1.157 10 T CA -0.676 61.324 62.100 -0.166 0.000 1.025 10 T CB 1.157 69.921 68.868 -0.172 0.000 1.441 10 T HN 0.651 nan 8.240 nan 0.000 0.504 11 I N 1.495 121.925 120.570 -0.233 0.000 2.647 11 I HA 0.528 4.698 4.170 -0.001 0.000 0.295 11 I C -1.040 174.966 176.117 -0.186 0.000 1.078 11 I CA -1.217 59.927 61.300 -0.260 0.000 1.048 11 I CB 1.683 39.406 38.000 -0.461 0.000 1.239 11 I HN 0.573 nan 8.210 nan 0.000 0.421 12 L N 6.347 127.484 121.223 -0.143 0.000 2.515 12 L HA 0.247 4.586 4.340 -0.001 0.000 0.281 12 L C -0.618 176.229 176.870 -0.038 0.000 1.131 12 L CA 0.473 55.264 54.840 -0.081 0.000 0.905 12 L CB -0.135 41.895 42.059 -0.049 0.000 1.246 12 L HN 0.485 nan 8.230 nan 0.000 0.463 13 E N 2.203 122.396 120.200 -0.012 0.000 2.334 13 E HA 0.255 4.604 4.350 -0.001 0.000 0.280 13 E C -1.138 175.485 176.600 0.038 0.000 0.899 13 E CA -0.335 56.104 56.400 0.064 0.000 0.813 13 E CB 1.395 31.168 29.700 0.123 0.000 1.318 13 E HN 0.342 nan 8.360 nan 0.000 0.399 14 S N 5.606 121.276 115.700 -0.049 0.000 2.549 14 S HA 0.287 4.757 4.470 -0.001 0.000 0.279 14 S C -1.905 172.281 174.600 -0.690 0.000 1.321 14 S CA -0.822 57.193 58.200 -0.309 0.000 1.054 14 S CB 0.923 64.026 63.200 -0.162 0.000 0.899 14 S HN 0.494 nan 8.310 nan 0.000 0.497 15 P HA 0.224 nan 4.420 nan 0.000 0.254 15 P C -0.129 176.644 177.300 -0.878 0.000 1.620 15 P CA -0.108 62.328 63.100 -1.106 0.000 1.050 15 P CB -0.050 30.805 31.700 -1.408 0.000 1.539 16 Y N 0.108 120.146 120.300 -0.436 0.000 2.153 16 Y HA 0.001 4.550 4.550 -0.001 0.000 0.289 16 Y C 1.396 177.122 175.900 -0.291 0.000 1.127 16 Y CA 1.126 59.083 58.100 -0.238 0.000 1.131 16 Y CB -0.152 38.252 38.460 -0.092 0.000 0.995 16 Y HN -0.238 nan 8.280 nan 0.000 0.505 17 V N 1.097 120.953 119.914 -0.098 0.000 2.668 17 V HA 0.386 4.505 4.120 -0.001 0.000 0.304 17 V C -0.624 175.401 176.094 -0.114 0.000 1.071 17 V CA -0.947 61.268 62.300 -0.141 0.000 0.894 17 V CB 1.825 33.561 31.823 -0.145 0.000 1.008 17 V HN 0.081 nan 8.190 nan 0.000 0.425 18 M N 4.529 124.077 119.600 -0.087 0.000 2.550 18 M HA 0.628 5.107 4.480 -0.001 0.000 0.292 18 M C -1.009 175.309 176.300 0.029 0.000 1.221 18 M CA -0.800 54.476 55.300 -0.039 0.000 0.873 18 M CB 2.472 35.032 32.600 -0.067 0.000 1.727 18 M HN 0.360 nan 8.290 nan 0.000 0.459 19 M N 2.239 121.822 119.600 -0.029 0.000 2.217 19 M HA 0.275 4.755 4.480 -0.001 0.000 0.352 19 M C -0.117 176.159 176.300 -0.040 0.000 1.376 19 M CA 0.289 55.496 55.300 -0.156 0.000 1.107 19 M CB -0.369 31.915 32.600 -0.528 0.000 1.723 19 M HN 0.528 nan 8.290 nan 0.000 0.461 20 K N 2.185 122.589 120.400 0.006 0.000 2.336 20 K HA 0.115 4.435 4.320 -0.001 0.000 0.262 20 K C 0.307 176.991 176.600 0.139 0.000 0.992 20 K CA -0.384 55.950 56.287 0.078 0.000 0.927 20 K CB 0.596 33.135 32.500 0.065 0.000 0.956 20 K HN 0.392 nan 8.250 nan 0.000 0.495 21 K N 2.562 123.029 120.400 0.112 0.000 2.485 21 K HA -0.086 4.233 4.320 -0.001 0.000 0.277 21 K C 0.175 176.817 176.600 0.070 0.000 0.990 21 K CA 0.332 56.678 56.287 0.098 0.000 0.994 21 K CB 0.102 32.641 32.500 0.065 0.000 0.906 21 K HN 0.646 nan 8.250 nan 0.000 0.488 22 N N 1.179 119.892 118.700 0.022 0.000 2.714 22 N HA -0.220 4.520 4.740 -0.001 0.000 0.250 22 N C 0.830 176.286 175.510 -0.089 0.000 1.117 22 N CA 1.380 54.395 53.050 -0.059 0.000 0.719 22 N CB -1.566 36.902 38.487 -0.032 0.000 1.081 22 N HN 0.811 nan 8.380 nan 0.000 0.557 23 H N -0.733 118.312 119.070 -0.042 0.000 2.489 23 H HA 0.014 4.570 4.556 -0.001 0.000 0.295 23 H C 1.450 176.733 175.328 -0.076 0.000 1.082 23 H CA 1.534 57.534 56.048 -0.079 0.000 1.295 23 H CB -0.041 29.657 29.762 -0.107 0.000 1.380 23 H HN 0.380 nan 8.280 nan 0.000 0.548 24 E N 0.690 120.571 120.200 -0.530 0.000 2.265 24 E HA -0.151 4.198 4.350 -0.001 0.000 0.196 24 E C 1.732 178.250 176.600 -0.137 0.000 0.996 24 E CA 1.505 57.718 56.400 -0.313 0.000 0.832 24 E CB -0.110 29.395 29.700 -0.323 0.000 0.756 24 E HN 0.867 nan 8.360 nan 0.000 0.491 25 M N -0.911 118.621 119.600 -0.112 0.000 2.371 25 M HA 0.256 4.736 4.480 -0.001 0.000 0.246 25 M C 0.227 176.497 176.300 -0.049 0.000 1.103 25 M CA 0.187 55.448 55.300 -0.066 0.000 1.010 25 M CB 0.377 32.943 32.600 -0.056 0.000 1.457 25 M HN -0.193 nan 8.290 nan 0.000 0.486 26 L N 1.779 122.972 121.223 -0.050 0.000 2.400 26 L HA 0.605 4.944 4.340 -0.001 0.000 0.264 26 L C -0.248 176.590 176.870 -0.053 0.000 1.061 26 L CA -0.867 53.945 54.840 -0.045 0.000 0.799 26 L CB 1.350 43.382 42.059 -0.046 0.000 1.240 26 L HN 0.256 nan 8.230 nan 0.000 0.461 27 E N -0.271 119.896 120.200 -0.055 0.000 2.367 27 E HA 0.702 5.052 4.350 -0.001 0.000 0.273 27 E C 0.020 176.589 176.600 -0.052 0.000 0.903 27 E CA -0.170 56.200 56.400 -0.048 0.000 0.764 27 E CB 1.588 31.270 29.700 -0.029 0.000 1.252 27 E HN 0.752 nan 8.360 nan 0.000 0.446 28 G N 2.511 111.293 108.800 -0.031 0.000 2.582 28 G HA2 -0.407 3.552 3.960 -0.001 0.000 0.288 28 G HA3 -0.407 3.552 3.960 -0.001 0.000 0.288 28 G C 0.534 175.449 174.900 0.024 0.000 1.247 28 G CA 0.413 45.514 45.100 0.003 0.000 0.972 28 G HN 0.626 nan 8.290 nan 0.000 0.557 29 N N 1.592 120.315 118.700 0.037 0.000 2.453 29 N HA -0.012 4.728 4.740 -0.001 0.000 0.183 29 N C 1.864 177.423 175.510 0.081 0.000 1.041 29 N CA 1.429 54.551 53.050 0.120 0.000 0.900 29 N CB -0.170 38.320 38.487 0.004 0.000 0.961 29 N HN 0.588 nan 8.380 nan 0.000 0.443 30 E N 0.591 120.783 120.200 -0.013 0.000 2.418 30 E HA -0.037 4.312 4.350 -0.001 0.000 0.197 30 E C 1.553 178.093 176.600 -0.099 0.000 1.026 30 E CA 0.218 56.601 56.400 -0.027 0.000 0.862 30 E CB -0.068 29.616 29.700 -0.026 0.000 0.799 30 E HN 0.429 nan 8.360 nan 0.000 0.518 31 R N -0.247 120.083 120.500 -0.284 0.000 2.189 31 R HA -0.042 4.298 4.340 -0.001 0.000 0.223 31 R C 0.186 176.184 176.300 -0.505 0.000 1.092 31 R CA 0.749 56.551 56.100 -0.496 0.000 0.989 31 R CB 0.060 29.814 30.300 -0.909 0.000 0.876 31 R HN 0.132 nan 8.270 nan 0.000 0.457 32 Y N 0.355 120.658 120.300 0.005 0.000 2.487 32 Y HA 0.314 4.863 4.550 -0.001 0.000 0.337 32 Y C 0.057 175.951 175.900 -0.011 0.000 1.076 32 Y CA -1.452 56.633 58.100 -0.025 0.000 1.115 32 Y CB 1.327 39.765 38.460 -0.036 0.000 1.235 32 Y HN -0.006 nan 8.280 nan 0.000 0.468 33 E N 0.283 120.549 120.200 0.109 0.000 2.408 33 E HA 0.855 5.204 4.350 -0.001 0.000 0.275 33 E C -0.669 175.739 176.600 -0.320 0.000 0.935 33 E CA -1.256 55.155 56.400 0.019 0.000 0.775 33 E CB 2.707 32.508 29.700 0.170 0.000 1.277 33 E HN 0.919 nan 8.360 nan 0.000 0.455 34 G N 0.060 108.377 108.800 -0.805 0.000 2.361 34 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.331 34 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.331 34 G C -0.601 173.485 174.900 -1.356 0.000 1.324 34 G CA -0.321 43.782 45.100 -1.662 0.000 0.984 34 G HN 0.619 nan 8.290 nan 0.000 0.586 35 Y N -0.123 119.294 120.300 -1.471 0.000 2.128 35 Y HA -0.141 4.409 4.550 -0.000 0.000 0.284 35 Y C 2.978 178.776 175.900 -0.170 0.000 1.154 35 Y CA 3.160 60.930 58.100 -0.550 0.000 1.149 35 Y CB -0.367 38.010 38.460 -0.138 0.000 0.976 35 Y HN 0.556 nan 8.280 nan 0.000 0.505 36 C N -1.107 118.244 119.300 0.086 0.000 2.446 36 C HA -0.060 4.400 4.460 -0.001 0.000 0.279 36 C C 2.739 177.674 174.990 -0.093 0.000 1.366 36 C CA 0.762 59.804 59.018 0.040 0.000 1.763 36 C CB -1.096 26.717 27.740 0.122 0.000 1.929 36 C HN 0.504 nan 8.230 nan 0.000 0.509 37 V N 1.223 121.070 119.914 -0.111 0.000 2.307 37 V HA -0.193 3.926 4.120 -0.001 0.000 0.245 37 V C 2.112 178.195 176.094 -0.017 0.000 1.045 37 V CA 2.203 64.480 62.300 -0.038 0.000 1.024 37 V CB -0.669 31.147 31.823 -0.011 0.000 0.651 37 V HN 0.433 nan 8.190 nan 0.000 0.449 38 D N -0.087 120.290 120.400 -0.037 0.000 2.117 38 D HA -0.136 4.503 4.640 -0.001 0.000 0.197 38 D C 1.943 178.176 176.300 -0.111 0.000 0.987 38 D CA 1.057 55.057 54.000 -0.001 0.000 0.829 38 D CB -0.328 40.540 40.800 0.113 0.000 0.961 38 D HN 0.325 nan 8.370 nan 0.000 0.460 39 L N 0.982 122.062 121.223 -0.238 0.000 2.017 39 L HA -0.080 4.260 4.340 -0.001 0.000 0.208 39 L C 2.111 178.842 176.870 -0.232 0.000 1.073 39 L CA 1.843 56.507 54.840 -0.293 0.000 0.745 39 L CB -0.911 40.891 42.059 -0.429 0.000 0.894 39 L HN -0.015 nan 8.230 nan 0.000 0.432 40 A N -0.419 122.268 122.820 -0.223 0.000 1.908 40 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 40 A C 2.472 179.798 177.584 -0.430 0.000 1.181 40 A CA 2.096 53.939 52.037 -0.323 0.000 0.627 40 A CB -1.263 17.561 19.000 -0.294 0.000 0.818 40 A HN 0.606 nan 8.150 nan 0.000 0.445 41 A N -0.437 122.268 122.820 -0.191 0.000 1.883 41 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 41 A C 1.984 179.496 177.584 -0.119 0.000 1.186 41 A CA 1.758 53.758 52.037 -0.061 0.000 0.624 41 A CB -0.482 18.559 19.000 0.068 0.000 0.822 41 A HN 0.513 nan 8.150 nan 0.000 0.444 42 E N -0.142 120.001 120.200 -0.095 0.000 2.051 42 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 42 E C 2.107 178.701 176.600 -0.010 0.000 0.991 42 E CA 1.050 57.438 56.400 -0.020 0.000 0.799 42 E CB -0.392 29.307 29.700 -0.001 0.000 0.748 42 E HN 0.562 nan 8.360 nan 0.000 0.449 43 I N 1.233 121.728 120.570 -0.126 0.000 2.163 43 I HA -0.236 3.933 4.170 -0.001 0.000 0.243 43 I C 2.505 178.415 176.117 -0.344 0.000 1.085 43 I CA 1.195 62.411 61.300 -0.140 0.000 1.347 43 I CB -1.474 36.458 38.000 -0.114 0.000 1.044 43 I HN -0.039 nan 8.210 nan 0.000 0.408 44 A N 0.557 122.994 122.820 -0.638 0.000 1.933 44 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 44 A C 2.472 179.687 177.584 -0.616 0.000 1.175 44 A CA 1.906 53.250 52.037 -1.156 0.000 0.628 44 A CB -0.576 17.886 19.000 -0.897 0.000 0.814 44 A HN 0.404 nan 8.150 nan 0.000 0.444 45 K N -1.277 118.924 120.400 -0.332 0.000 2.025 45 K HA -0.185 4.134 4.320 -0.001 0.000 0.207 45 K C 1.931 178.360 176.600 -0.285 0.000 1.049 45 K CA 1.445 57.574 56.287 -0.263 0.000 0.933 45 K CB -0.300 32.053 32.500 -0.244 0.000 0.714 45 K HN 0.654 nan 8.250 nan 0.000 0.438 46 H N -0.798 118.175 119.070 -0.161 0.000 2.462 46 H HA -0.043 4.513 4.556 0.000 0.000 0.292 46 H C 1.997 177.273 175.328 -0.087 0.000 1.049 46 H CA 1.274 57.261 56.048 -0.100 0.000 1.334 46 H CB 0.145 29.862 29.762 -0.075 0.000 1.404 46 H HN 0.324 nan 8.280 nan 0.000 0.544 47 C N -0.405 118.869 119.300 -0.045 0.000 2.673 47 C HA 0.264 4.723 4.460 -0.001 0.000 0.264 47 C C 1.577 176.576 174.990 0.015 0.000 1.304 47 C CA 0.544 59.575 59.018 0.021 0.000 1.727 47 C CB -0.367 27.465 27.740 0.154 0.000 1.932 47 C HN 0.780 nan 8.230 nan 0.000 0.563 48 G N 1.859 110.586 108.800 -0.123 0.000 2.289 48 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.280 48 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.280 48 G C -0.356 174.578 174.900 0.057 0.000 1.089 48 G CA 0.459 45.528 45.100 -0.052 0.000 0.939 48 G HN 0.748 nan 8.290 nan 0.000 0.499 49 F N -1.556 118.422 119.950 0.046 0.000 2.577 49 F HA 0.870 5.397 4.527 -0.001 0.000 0.318 49 F C -0.076 175.807 175.800 0.137 0.000 1.065 49 F CA -2.474 55.567 58.000 0.068 0.000 0.929 49 F CB 1.254 40.285 39.000 0.052 0.000 1.237 49 F HN 0.041 nan 8.300 nan 0.000 0.468 50 K N 1.942 122.586 120.400 0.405 0.000 2.144 50 K HA 0.476 4.796 4.320 -0.001 0.000 0.270 50 K C -1.530 175.359 176.600 0.481 0.000 1.005 50 K CA -0.674 55.805 56.287 0.320 0.000 0.932 50 K CB 1.335 33.914 32.500 0.132 0.000 1.021 50 K HN 0.820 nan 8.250 nan 0.000 0.462 51 Y N -1.381 119.045 120.300 0.210 0.000 2.588 51 Y HA 0.517 5.067 4.550 -0.001 0.000 0.343 51 Y C -1.282 174.680 175.900 0.102 0.000 1.065 51 Y CA -1.462 56.751 58.100 0.188 0.000 1.038 51 Y CB 1.417 40.064 38.460 0.312 0.000 1.297 51 Y HN 0.398 nan 8.280 nan 0.000 0.467 52 K N 3.291 123.765 120.400 0.123 0.000 2.450 52 K HA 0.544 4.864 4.320 -0.001 0.000 0.257 52 K C -1.683 174.998 176.600 0.134 0.000 0.953 52 K CA -0.586 55.727 56.287 0.044 0.000 0.844 52 K CB 1.021 33.538 32.500 0.029 0.000 1.103 52 K HN 0.897 nan 8.250 nan 0.000 0.429 53 L N 3.855 125.165 121.223 0.144 0.000 2.410 53 L HA 0.243 4.583 4.340 -0.001 0.000 0.273 53 L C 0.323 177.197 176.870 0.008 0.000 1.152 53 L CA -0.083 54.808 54.840 0.084 0.000 0.855 53 L CB 0.884 42.972 42.059 0.048 0.000 1.129 53 L HN 0.746 nan 8.230 nan 0.000 0.463 54 T N 0.806 115.325 114.554 -0.058 0.000 2.886 54 T HA 0.555 4.904 4.350 -0.001 0.000 0.292 54 T C -0.379 174.242 174.700 -0.132 0.000 1.012 54 T CA -0.879 61.186 62.100 -0.059 0.000 0.982 54 T CB 1.622 70.481 68.868 -0.015 0.000 1.018 54 T HN 0.167 nan 8.240 nan 0.000 0.451 55 I N 3.405 123.897 120.570 -0.130 0.000 2.416 55 I HA 0.182 4.352 4.170 -0.001 0.000 0.288 55 I C 1.182 177.247 176.117 -0.087 0.000 1.051 55 I CA -0.934 60.280 61.300 -0.144 0.000 1.375 55 I CB 1.052 38.985 38.000 -0.111 0.000 1.407 55 I HN 0.679 nan 8.210 nan 0.000 0.516 56 V N 7.866 127.718 119.914 -0.104 0.000 2.625 56 V HA -0.030 4.090 4.120 -0.001 0.000 0.305 56 V C 1.668 177.734 176.094 -0.047 0.000 1.055 56 V CA 1.004 63.259 62.300 -0.076 0.000 1.209 56 V CB 0.807 32.568 31.823 -0.104 0.000 0.877 56 V HN 1.051 nan 8.190 nan 0.000 0.489 57 G N 5.168 113.954 108.800 -0.022 0.000 2.469 57 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.219 57 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.219 57 G C 0.884 175.781 174.900 -0.005 0.000 1.150 57 G CA 0.994 46.089 45.100 -0.008 0.000 0.763 57 G HN 1.036 nan 8.290 nan 0.000 0.561 58 D N -0.873 119.525 120.400 -0.002 0.000 2.349 58 D HA 0.235 4.875 4.640 -0.001 0.000 0.214 58 D C 1.623 177.923 176.300 -0.001 0.000 1.063 58 D CA 0.416 54.419 54.000 0.006 0.000 0.847 58 D CB -0.625 40.187 40.800 0.021 0.000 0.933 58 D HN 0.521 nan 8.370 nan 0.000 0.513 59 G N 0.420 109.203 108.800 -0.029 0.000 2.225 59 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.267 59 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.267 59 G C 0.037 174.901 174.900 -0.061 0.000 1.024 59 G CA 0.545 45.613 45.100 -0.052 0.000 0.784 59 G HN 0.494 nan 8.290 nan 0.000 0.507 60 K N -1.833 118.536 120.400 -0.052 0.000 2.281 60 K HA 0.609 4.929 4.320 -0.001 0.000 0.242 60 K C 0.664 177.224 176.600 -0.067 0.000 0.971 60 K CA -1.093 55.197 56.287 0.004 0.000 0.834 60 K CB 1.169 33.718 32.500 0.082 0.000 1.181 60 K HN -0.003 nan 8.250 nan 0.000 0.435 61 Y N 0.450 120.786 120.300 0.060 0.000 2.153 61 Y HA 0.076 4.625 4.550 -0.001 0.000 0.289 61 Y C 1.124 177.085 175.900 0.101 0.000 1.119 61 Y CA 1.196 59.332 58.100 0.059 0.000 1.116 61 Y CB 0.473 38.967 38.460 0.056 0.000 1.004 61 Y HN 0.766 nan 8.280 nan 0.000 0.501 62 G N -0.752 108.234 108.800 0.309 0.000 2.177 62 G HA2 0.476 4.436 3.960 -0.001 0.000 0.202 62 G HA3 0.476 4.436 3.960 -0.001 0.000 0.202 62 G C -1.745 173.393 174.900 0.396 0.000 1.581 62 G CA -0.462 44.836 45.100 0.331 0.000 0.983 62 G HN 0.429 nan 8.290 nan 0.000 0.689 63 A N 2.619 125.628 122.820 0.315 0.000 2.539 63 A HA 0.938 5.257 4.320 -0.001 0.000 0.296 63 A C -0.187 177.264 177.584 -0.222 0.000 1.073 63 A CA -0.833 51.266 52.037 0.103 0.000 0.700 63 A CB 1.856 20.875 19.000 0.031 0.000 1.296 63 A HN 1.012 nan 8.150 nan 0.000 0.405 64 R N 1.343 121.391 120.500 -0.755 0.000 2.229 64 R HA 0.290 4.630 4.340 -0.001 0.000 0.328 64 R C -1.048 174.972 176.300 -0.467 0.000 1.009 64 R CA -0.374 55.111 56.100 -1.026 0.000 0.864 64 R CB 0.655 29.947 30.300 -1.680 0.000 1.085 64 R HN 0.857 nan 8.270 nan 0.000 0.453 65 D N 3.224 123.442 120.400 -0.305 0.000 2.458 65 D HA 0.020 4.659 4.640 -0.001 0.000 0.243 65 D C 1.045 177.248 176.300 -0.162 0.000 1.146 65 D CA 0.489 54.387 54.000 -0.170 0.000 0.877 65 D CB 1.340 42.078 40.800 -0.104 0.000 1.176 65 D HN 0.587 nan 8.370 nan 0.000 0.461 66 A N 4.120 126.871 122.820 -0.114 0.000 1.933 66 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 66 A C 1.701 179.247 177.584 -0.063 0.000 1.175 66 A CA 1.514 53.499 52.037 -0.087 0.000 0.628 66 A CB -0.303 18.665 19.000 -0.052 0.000 0.814 66 A HN 0.760 nan 8.150 nan 0.000 0.444 67 D N -0.406 119.964 120.400 -0.051 0.000 2.084 67 D HA -0.115 4.525 4.640 -0.001 0.000 0.199 67 D C 2.181 178.459 176.300 -0.036 0.000 0.981 67 D CA 2.230 56.209 54.000 -0.035 0.000 0.841 67 D CB -0.813 39.971 40.800 -0.027 0.000 0.997 67 D HN 0.600 nan 8.370 nan 0.000 0.454 68 T N -1.620 112.909 114.554 -0.042 0.000 3.054 68 T HA 0.053 4.402 4.350 -0.001 0.000 0.259 68 T C 0.938 175.618 174.700 -0.034 0.000 1.092 68 T CA 0.283 62.364 62.100 -0.031 0.000 1.121 68 T CB 0.087 68.939 68.868 -0.027 0.000 0.912 68 T HN 0.122 nan 8.240 nan 0.000 0.489 69 K N 0.340 120.694 120.400 -0.077 0.000 3.281 69 K HA -0.119 4.201 4.320 -0.001 0.000 0.295 69 K C -0.488 176.056 176.600 -0.093 0.000 1.233 69 K CA 0.435 56.653 56.287 -0.116 0.000 0.866 69 K CB -2.176 30.294 32.500 -0.051 0.000 1.265 69 K HN 0.544 nan 8.250 nan 0.000 0.482 70 I N 0.732 121.270 120.570 -0.053 0.000 2.395 70 I HA 0.149 4.319 4.170 -0.001 0.000 0.289 70 I C 0.555 176.695 176.117 0.038 0.000 1.023 70 I CA -0.490 60.864 61.300 0.090 0.000 1.350 70 I CB 0.457 38.493 38.000 0.061 0.000 1.409 70 I HN 0.012 nan 8.210 nan 0.000 0.507 71 W N 6.228 127.676 121.300 0.247 0.000 2.272 71 W HA 0.199 4.859 4.660 -0.001 0.000 0.318 71 W C 0.476 177.119 176.519 0.207 0.000 1.255 71 W CA -0.175 57.277 57.345 0.179 0.000 1.200 71 W CB 0.466 29.981 29.460 0.091 0.000 1.170 71 W HN 0.517 nan 8.180 nan 0.000 0.549 72 N N 1.553 120.457 118.700 0.340 0.000 2.725 72 N HA 0.779 5.518 4.740 -0.001 0.000 0.312 72 N C 0.623 176.270 175.510 0.229 0.000 1.295 72 N CA 0.053 53.243 53.050 0.233 0.000 0.914 72 N CB -0.162 38.403 38.487 0.131 0.000 1.177 72 N HN 0.685 nan 8.380 nan 0.000 0.601 73 G N -0.770 108.116 108.800 0.142 0.000 2.601 73 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.261 73 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.261 73 G C 0.669 175.610 174.900 0.068 0.000 1.289 73 G CA 0.544 45.700 45.100 0.093 0.000 0.920 73 G HN 0.674 nan 8.290 nan 0.000 0.571 74 M N -0.590 119.020 119.600 0.017 0.000 2.149 74 M HA -0.120 4.359 4.480 -0.001 0.000 0.261 74 M C 2.800 179.089 176.300 -0.017 0.000 1.064 74 M CA 2.109 57.399 55.300 -0.017 0.000 1.102 74 M CB -0.575 31.994 32.600 -0.052 0.000 1.369 74 M HN 0.403 nan 8.290 nan 0.000 0.408 75 V N 0.272 120.194 119.914 0.014 0.000 2.287 75 V HA -0.231 3.889 4.120 -0.001 0.000 0.248 75 V C 2.590 178.624 176.094 -0.100 0.000 1.053 75 V CA 2.238 64.479 62.300 -0.098 0.000 1.027 75 V CB -1.811 29.957 31.823 -0.092 0.000 0.646 75 V HN 0.639 nan 8.190 nan 0.000 0.447 76 G N -0.453 108.416 108.800 0.116 0.000 2.446 76 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.217 76 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.217 76 G C 1.448 176.456 174.900 0.180 0.000 1.168 76 G CA 0.970 46.218 45.100 0.246 0.000 0.771 76 G HN 0.590 nan 8.290 nan 0.000 0.551 77 E N 0.027 120.286 120.200 0.100 0.000 2.153 77 E HA -0.053 4.296 4.350 -0.001 0.000 0.194 77 E C 2.570 179.161 176.600 -0.015 0.000 0.988 77 E CA 0.506 56.943 56.400 0.061 0.000 0.811 77 E CB -0.147 29.564 29.700 0.019 0.000 0.746 77 E HN 0.437 nan 8.360 nan 0.000 0.466 78 L N 0.271 121.435 121.223 -0.098 0.000 2.068 78 L HA -0.124 4.215 4.340 -0.001 0.000 0.204 78 L C 2.513 179.250 176.870 -0.221 0.000 1.076 78 L CA 0.534 55.276 54.840 -0.163 0.000 0.753 78 L CB -0.421 41.505 42.059 -0.221 0.000 0.910 78 L HN 0.005 nan 8.230 nan 0.000 0.439 79 V N -0.757 118.949 119.914 -0.345 0.000 2.332 79 V HA -0.307 3.812 4.120 -0.001 0.000 0.248 79 V C 1.851 177.624 176.094 -0.535 0.000 1.055 79 V CA 1.899 63.870 62.300 -0.548 0.000 1.038 79 V CB -0.630 30.694 31.823 -0.832 0.000 0.651 79 V HN 0.383 nan 8.190 nan 0.000 0.450 80 Y N -0.113 120.168 120.300 -0.032 0.000 2.457 80 Y HA 0.473 5.023 4.550 -0.001 0.000 0.263 80 Y C 1.811 177.697 175.900 -0.024 0.000 1.164 80 Y CA 0.200 58.292 58.100 -0.012 0.000 1.274 80 Y CB -0.078 38.389 38.460 0.011 0.000 1.097 80 Y HN 0.292 nan 8.280 nan 0.000 0.523 81 G N 0.189 109.009 108.800 0.033 0.000 2.136 81 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.242 81 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.242 81 G C 1.229 176.138 174.900 0.015 0.000 0.989 81 G CA 0.401 45.504 45.100 0.005 0.000 0.682 81 G HN 0.234 nan 8.290 nan 0.000 0.522 82 K N -0.290 120.130 120.400 0.034 0.000 2.305 82 K HA 0.488 4.808 4.320 -0.001 0.000 0.199 82 K C 1.206 177.803 176.600 -0.005 0.000 1.047 82 K CA 1.280 57.581 56.287 0.023 0.000 0.976 82 K CB 0.237 32.763 32.500 0.043 0.000 0.765 82 K HN 1.182 nan 8.250 nan 0.000 0.474 83 A N 0.649 123.453 122.820 -0.025 0.000 2.515 83 A HA 0.443 4.763 4.320 -0.001 0.000 0.296 83 A C -0.471 177.068 177.584 -0.075 0.000 1.094 83 A CA -0.660 51.349 52.037 -0.047 0.000 0.718 83 A CB 1.240 20.210 19.000 -0.050 0.000 1.307 83 A HN -0.079 nan 8.150 nan 0.000 0.408 84 D N -0.164 120.181 120.400 -0.092 0.000 2.355 84 D HA 0.221 4.861 4.640 -0.001 0.000 0.206 84 D C -0.021 176.190 176.300 -0.149 0.000 1.010 84 D CA 1.162 55.086 54.000 -0.126 0.000 0.875 84 D CB 0.796 41.504 40.800 -0.153 0.000 0.966 84 D HN 0.461 nan 8.370 nan 0.000 0.512 85 I N -0.230 120.261 120.570 -0.132 0.000 2.828 85 I HA 0.401 4.570 4.170 -0.001 0.000 0.295 85 I C -2.036 174.023 176.117 -0.097 0.000 1.459 85 I CA -0.775 60.448 61.300 -0.129 0.000 1.015 85 I CB 2.063 39.977 38.000 -0.144 0.000 1.345 85 I HN -0.205 nan 8.210 nan 0.000 0.449 86 A N 7.938 130.703 122.820 -0.092 0.000 2.287 86 A HA 0.798 5.118 4.320 -0.001 0.000 0.317 86 A C -1.015 176.556 177.584 -0.023 0.000 1.220 86 A CA -0.388 51.611 52.037 -0.064 0.000 0.835 86 A CB 0.541 19.500 19.000 -0.069 0.000 1.180 86 A HN 0.558 nan 8.150 nan 0.000 0.500 87 I N 2.607 123.157 120.570 -0.034 0.000 2.464 87 I HA 0.609 4.778 4.170 -0.001 0.000 0.277 87 I C 0.215 176.318 176.117 -0.025 0.000 1.040 87 I CA 0.095 61.374 61.300 -0.035 0.000 1.153 87 I CB 1.237 39.182 38.000 -0.092 0.000 1.274 87 I HN 0.791 nan 8.210 nan 0.000 0.469 88 A N 7.383 130.233 122.820 0.050 0.000 2.566 88 A HA 0.686 5.005 4.320 -0.001 0.000 0.290 88 A C -2.824 174.737 177.584 -0.038 0.000 1.071 88 A CA -0.956 51.075 52.037 -0.011 0.000 0.658 88 A CB 1.294 20.251 19.000 -0.071 0.000 1.285 88 A HN 0.331 nan 8.150 nan 0.000 0.427 89 P HA 0.269 nan 4.420 nan 0.000 0.235 89 P C -0.796 176.027 177.300 -0.794 0.000 1.765 89 P CA 0.241 62.569 63.100 -1.286 0.000 1.034 89 P CB -0.431 30.203 31.700 -1.777 0.000 1.984 90 L N 2.119 123.212 121.223 -0.218 0.000 2.265 90 L HA 0.344 4.684 4.340 -0.001 0.000 0.289 90 L C 0.050 177.028 176.870 0.180 0.000 1.033 90 L CA -0.005 54.914 54.840 0.132 0.000 0.814 90 L CB 0.911 43.147 42.059 0.295 0.000 1.203 90 L HN -0.061 nan 8.230 nan 0.000 0.423 91 T N 6.282 120.911 114.554 0.126 0.000 2.870 91 T HA 0.315 4.665 4.350 -0.001 0.000 0.300 91 T C 0.563 175.054 174.700 -0.348 0.000 0.989 91 T CA 0.063 62.158 62.100 -0.009 0.000 1.139 91 T CB 0.046 68.892 68.868 -0.036 0.000 0.920 91 T HN 0.416 nan 8.240 nan 0.000 0.537 92 I N 4.475 124.671 120.570 -0.625 0.000 2.505 92 I HA 0.200 4.369 4.170 -0.001 0.000 0.287 92 I C 1.116 176.949 176.117 -0.474 0.000 1.104 92 I CA -0.057 60.627 61.300 -1.027 0.000 1.387 92 I CB -0.023 37.503 38.000 -0.791 0.000 1.404 92 I HN 0.708 nan 8.210 nan 0.000 0.528 93 T N 2.766 117.129 114.554 -0.318 0.000 2.906 93 T HA 0.335 4.684 4.350 -0.001 0.000 0.295 93 T C 0.467 175.167 174.700 0.000 0.000 1.075 93 T CA -0.896 61.148 62.100 -0.093 0.000 1.005 93 T CB 1.945 70.812 68.868 -0.002 0.000 1.136 93 T HN 0.354 nan 8.240 nan 0.000 0.498 94 L N 2.699 123.929 121.223 0.012 0.000 1.989 94 L HA -0.023 4.317 4.340 -0.001 0.000 0.211 94 L C 2.731 179.654 176.870 0.089 0.000 1.071 94 L CA 2.640 57.503 54.840 0.039 0.000 0.749 94 L CB -1.009 41.061 42.059 0.018 0.000 0.890 94 L HN 0.800 nan 8.230 nan 0.000 0.431 95 V N -2.303 117.687 119.914 0.127 0.000 2.469 95 V HA -0.250 3.870 4.120 -0.001 0.000 0.251 95 V C 2.569 178.812 176.094 0.247 0.000 1.064 95 V CA 1.982 64.417 62.300 0.225 0.000 1.066 95 V CB -1.085 30.909 31.823 0.285 0.000 0.667 95 V HN 0.485 nan 8.190 nan 0.000 0.461 96 R N 0.304 120.917 120.500 0.189 0.000 2.073 96 R HA -0.061 4.279 4.340 -0.001 0.000 0.229 96 R C 2.414 178.742 176.300 0.048 0.000 1.120 96 R CA 1.478 57.603 56.100 0.041 0.000 0.967 96 R CB -0.353 30.099 30.300 0.254 0.000 0.862 96 R HN 0.588 nan 8.270 nan 0.000 0.436 97 E N 1.197 121.507 120.200 0.184 0.000 2.265 97 E HA -0.179 4.171 4.350 -0.001 0.000 0.196 97 E C 1.152 177.772 176.600 0.033 0.000 0.996 97 E CA 1.163 57.654 56.400 0.151 0.000 0.832 97 E CB 0.141 29.935 29.700 0.156 0.000 0.756 97 E HN 0.325 nan 8.360 nan 0.000 0.491 98 E N -0.990 119.224 120.200 0.025 0.000 2.358 98 E HA -0.089 4.260 4.350 -0.001 0.000 0.195 98 E C 1.691 178.262 176.600 -0.049 0.000 1.010 98 E CA 1.089 57.495 56.400 0.010 0.000 0.856 98 E CB 0.425 30.161 29.700 0.060 0.000 0.795 98 E HN 0.366 nan 8.360 nan 0.000 0.504 99 V N -1.756 118.068 119.914 -0.150 0.000 3.572 99 V HA 0.277 4.397 4.120 -0.001 0.000 0.260 99 V C 0.713 176.615 176.094 -0.320 0.000 1.324 99 V CA -0.316 61.826 62.300 -0.262 0.000 1.068 99 V CB -0.135 31.415 31.823 -0.455 0.000 0.837 99 V HN 0.117 nan 8.190 nan 0.000 0.450 100 I N -2.452 117.921 120.570 -0.328 0.000 3.239 100 I HA 0.734 4.903 4.170 -0.001 0.000 0.314 100 I C -1.572 174.368 176.117 -0.294 0.000 1.126 100 I CA -0.819 60.270 61.300 -0.353 0.000 0.973 100 I CB 2.276 39.979 38.000 -0.494 0.000 1.252 100 I HN -0.165 nan 8.210 nan 0.000 0.463 101 D N 1.797 122.014 120.400 -0.304 0.000 2.185 101 D HA 0.512 5.152 4.640 -0.001 0.000 0.247 101 D C -1.327 174.786 176.300 -0.313 0.000 1.027 101 D CA 0.174 54.055 54.000 -0.197 0.000 0.861 101 D CB 2.130 42.863 40.800 -0.111 0.000 1.202 101 D HN 0.279 nan 8.370 nan 0.000 0.453 102 F N 0.659 120.593 119.950 -0.026 0.000 2.480 102 F HA 0.204 4.731 4.527 -0.001 0.000 0.329 102 F C 1.274 177.086 175.800 0.019 0.000 1.091 102 F CA -0.778 57.224 58.000 0.003 0.000 0.972 102 F CB 1.475 40.476 39.000 0.001 0.000 1.150 102 F HN 0.138 nan 8.300 nan 0.000 0.467 103 S N 2.560 118.411 115.700 0.251 0.000 2.596 103 S HA 0.256 4.725 4.470 -0.001 0.000 0.260 103 S C 0.027 174.732 174.600 0.174 0.000 1.336 103 S CA -1.030 57.279 58.200 0.183 0.000 0.993 103 S CB 0.438 63.752 63.200 0.190 0.000 0.923 103 S HN 0.403 nan 8.310 nan 0.000 0.567 104 K N 1.923 122.394 120.400 0.118 0.000 2.469 104 K HA 0.183 4.503 4.320 -0.001 0.000 0.274 104 K C -2.294 174.366 176.600 0.100 0.000 0.983 104 K CA -1.446 54.889 56.287 0.080 0.000 0.974 104 K CB -0.554 31.981 32.500 0.058 0.000 0.913 104 K HN 0.552 nan 8.250 nan 0.000 0.493 105 P HA 0.017 nan 4.420 nan 0.000 0.271 105 P C 0.158 177.473 177.300 0.025 0.000 1.216 105 P CA -0.039 63.026 63.100 -0.057 0.000 0.771 105 P CB 0.161 31.760 31.700 -0.168 0.000 0.864 106 F N 0.773 120.784 119.950 0.102 0.000 2.746 106 F HA 0.490 5.017 4.527 -0.000 0.000 0.297 106 F C 0.601 176.482 175.800 0.134 0.000 1.113 106 F CA -0.319 57.762 58.000 0.135 0.000 1.367 106 F CB 0.190 39.311 39.000 0.201 0.000 1.111 106 F HN 0.113 nan 8.300 nan 0.000 0.590 107 M N 1.289 120.722 119.600 -0.278 0.000 2.413 107 M HA 0.422 4.902 4.480 -0.001 0.000 0.287 107 M C -1.262 174.798 176.300 -0.401 0.000 1.186 107 M CA -0.632 54.536 55.300 -0.221 0.000 0.927 107 M CB 2.073 34.613 32.600 -0.100 0.000 1.715 107 M HN 0.094 nan 8.290 nan 0.000 0.478 108 S N 5.101 120.609 115.700 -0.320 0.000 2.617 108 S HA 0.923 5.392 4.470 -0.001 0.000 0.283 108 S C -0.792 173.563 174.600 -0.409 0.000 1.189 108 S CA -0.725 57.265 58.200 -0.350 0.000 1.036 108 S CB 1.735 64.801 63.200 -0.224 0.000 1.014 108 S HN 0.806 nan 8.310 nan 0.000 0.522 109 L N -1.753 119.214 121.223 -0.428 0.000 2.838 109 L HA 0.996 5.336 4.340 -0.001 0.000 0.266 109 L C -0.525 176.162 176.870 -0.304 0.000 1.040 109 L CA -0.557 54.058 54.840 -0.374 0.000 0.906 109 L CB 0.985 42.733 42.059 -0.518 0.000 1.501 109 L HN 1.019 nan 8.230 nan 0.000 0.407 110 G N 0.347 109.000 108.800 -0.245 0.000 2.660 110 G HA2 0.643 4.602 3.960 -0.001 0.000 0.294 110 G HA3 0.643 4.602 3.960 -0.001 0.000 0.294 110 G C -1.013 173.731 174.900 -0.259 0.000 1.369 110 G CA -0.869 44.076 45.100 -0.258 0.000 0.912 110 G HN 0.667 nan 8.290 nan 0.000 0.479 111 I N 1.582 121.932 120.570 -0.367 0.000 2.710 111 I HA 0.281 4.450 4.170 -0.001 0.000 0.286 111 I C 0.924 176.894 176.117 -0.244 0.000 1.181 111 I CA 0.539 61.624 61.300 -0.359 0.000 1.430 111 I CB 0.949 38.578 38.000 -0.618 0.000 1.367 111 I HN 0.590 nan 8.210 nan 0.000 0.577 112 S N 6.066 121.675 115.700 -0.152 0.000 2.685 112 S HA 0.727 5.197 4.470 -0.001 0.000 0.282 112 S C -0.787 173.777 174.600 -0.059 0.000 1.159 112 S CA -0.994 57.155 58.200 -0.084 0.000 0.833 112 S CB 1.686 64.858 63.200 -0.047 0.000 1.151 112 S HN 0.390 nan 8.310 nan 0.000 0.485 113 I N 1.467 122.020 120.570 -0.028 0.000 2.404 113 I HA 0.423 4.592 4.170 -0.001 0.000 0.293 113 I C -0.304 175.822 176.117 0.015 0.000 0.992 113 I CA -0.540 60.746 61.300 -0.022 0.000 1.149 113 I CB 1.760 39.741 38.000 -0.031 0.000 1.315 113 I HN 0.655 nan 8.210 nan 0.000 0.446 114 M N 8.388 128.016 119.600 0.047 0.000 2.205 114 M HA 0.632 5.112 4.480 -0.001 0.000 0.344 114 M C -1.118 175.235 176.300 0.088 0.000 1.085 114 M CA -0.514 54.845 55.300 0.098 0.000 1.001 114 M CB 1.264 33.974 32.600 0.185 0.000 1.626 114 M HN 0.623 nan 8.290 nan 0.000 0.442 115 I N 0.965 121.578 120.570 0.070 0.000 2.892 115 I HA 0.589 4.759 4.170 -0.001 0.000 0.306 115 I C -0.938 175.221 176.117 0.070 0.000 1.078 115 I CA -1.127 60.209 61.300 0.061 0.000 1.032 115 I CB 1.873 39.891 38.000 0.030 0.000 1.229 115 I HN 0.687 nan 8.210 nan 0.000 0.435 116 K N 3.115 123.558 120.400 0.072 0.000 2.350 116 K HA 0.221 4.541 4.320 -0.001 0.000 0.279 116 K C -0.349 176.278 176.600 0.045 0.000 1.027 116 K CA -0.354 55.971 56.287 0.062 0.000 0.969 116 K CB 0.678 33.217 32.500 0.065 0.000 0.954 116 K HN 0.576 nan 8.250 nan 0.000 0.474 117 K N 2.004 122.427 120.400 0.039 0.000 2.491 117 K HA -0.067 4.252 4.320 -0.001 0.000 0.279 117 K C 0.771 177.387 176.600 0.027 0.000 1.026 117 K CA 1.183 57.488 56.287 0.031 0.000 1.070 117 K CB 0.262 32.779 32.500 0.028 0.000 0.887 117 K HN 0.977 nan 8.250 nan 0.000 0.481 118 G N 2.290 111.103 108.800 0.022 0.000 2.213 118 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.236 118 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.236 118 G C 0.234 175.145 174.900 0.017 0.000 0.991 118 G CA -0.050 45.061 45.100 0.018 0.000 0.629 118 G HN 0.583 nan 8.290 nan 0.000 0.517 119 T N 4.021 118.588 114.554 0.020 0.000 2.871 119 T HA 0.416 4.766 4.350 -0.001 0.000 0.296 119 T C -1.628 173.077 174.700 0.007 0.000 0.998 119 T CA 0.480 62.590 62.100 0.017 0.000 1.162 119 T CB 1.396 70.277 68.868 0.022 0.000 0.947 119 T HN 0.238 nan 8.240 nan 0.000 0.536 120 P HA 0.305 nan 4.420 nan 0.000 0.230 120 P C -0.884 176.408 177.300 -0.012 0.000 1.791 120 P CA -0.098 63.001 63.100 -0.003 0.000 1.020 120 P CB -0.266 31.433 31.700 -0.002 0.000 1.977 121 I N 1.358 121.919 120.570 -0.015 0.000 2.534 121 I HA 0.225 4.395 4.170 -0.001 0.000 0.288 121 I C 0.929 177.033 176.117 -0.022 0.000 1.077 121 I CA -0.506 60.776 61.300 -0.030 0.000 1.051 121 I CB 2.419 40.389 38.000 -0.049 0.000 1.234 121 I HN 0.075 nan 8.210 nan 0.000 0.425 122 E N 2.770 122.957 120.200 -0.022 0.000 2.465 122 E HA 0.125 4.475 4.350 -0.001 0.000 0.209 122 E C 0.114 176.708 176.600 -0.010 0.000 0.951 122 E CA 0.172 56.566 56.400 -0.012 0.000 0.997 122 E CB 1.061 30.756 29.700 -0.007 0.000 1.025 122 E HN 0.728 nan 8.360 nan 0.000 0.500 123 S N -1.556 114.133 115.700 -0.019 0.000 2.636 123 S HA 0.545 5.015 4.470 -0.001 0.000 0.268 123 S C 0.634 175.226 174.600 -0.014 0.000 1.159 123 S CA -0.331 57.868 58.200 -0.003 0.000 0.815 123 S CB 1.138 64.343 63.200 0.008 0.000 1.130 123 S HN -0.040 nan 8.310 nan 0.000 0.471 124 A N 0.814 123.662 122.820 0.047 0.000 1.902 124 A HA -0.029 4.291 4.320 -0.001 0.000 0.217 124 A C 1.876 179.477 177.584 0.028 0.000 1.181 124 A CA 1.836 53.924 52.037 0.086 0.000 0.623 124 A CB -1.263 17.947 19.000 0.350 0.000 0.818 124 A HN 0.887 nan 8.150 nan 0.000 0.443 125 E N -0.166 120.047 120.200 0.022 0.000 2.070 125 E HA -0.240 4.109 4.350 -0.001 0.000 0.197 125 E C 1.602 178.181 176.600 -0.034 0.000 1.004 125 E CA 1.394 57.788 56.400 -0.010 0.000 0.805 125 E CB -0.294 29.395 29.700 -0.018 0.000 0.744 125 E HN 0.551 nan 8.360 nan 0.000 0.451 126 D N 0.715 121.088 120.400 -0.045 0.000 2.116 126 D HA -0.165 4.474 4.640 -0.001 0.000 0.193 126 D C 2.061 178.302 176.300 -0.099 0.000 0.998 126 D CA 0.851 54.816 54.000 -0.059 0.000 0.836 126 D CB -0.323 40.445 40.800 -0.054 0.000 0.951 126 D HN 0.137 nan 8.370 nan 0.000 0.449 127 L N 0.775 121.889 121.223 -0.181 0.000 2.042 127 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 127 L C 2.504 179.243 176.870 -0.218 0.000 1.076 127 L CA 1.483 56.109 54.840 -0.355 0.000 0.749 127 L CB -0.529 41.050 42.059 -0.800 0.000 0.893 127 L HN 0.115 nan 8.230 nan 0.000 0.432 128 S N -0.681 114.956 115.700 -0.105 0.000 2.428 128 S HA -0.133 4.336 4.470 -0.001 0.000 0.230 128 S C 1.603 176.208 174.600 0.009 0.000 1.014 128 S CA 0.580 58.796 58.200 0.027 0.000 0.957 128 S CB -0.201 63.040 63.200 0.069 0.000 0.784 128 S HN 0.374 nan 8.310 nan 0.000 0.499 129 K N 1.422 121.811 120.400 -0.019 0.000 2.520 129 K HA 0.192 4.512 4.320 -0.001 0.000 0.205 129 K C -0.049 176.535 176.600 -0.027 0.000 1.035 129 K CA -0.123 56.153 56.287 -0.017 0.000 1.188 129 K CB 0.156 32.646 32.500 -0.017 0.000 0.894 129 K HN 0.695 nan 8.250 nan 0.000 0.497 130 Q N -2.543 117.233 119.800 -0.039 0.000 2.565 130 Q HA 0.339 4.678 4.340 -0.001 0.000 0.294 130 Q C -0.089 175.864 176.000 -0.079 0.000 1.005 130 Q CA -0.859 54.917 55.803 -0.045 0.000 0.771 130 Q CB 1.297 30.013 28.738 -0.037 0.000 1.486 130 Q HN -0.124 nan 8.270 nan 0.000 0.422 131 T N -1.061 113.449 114.554 -0.073 0.000 2.969 131 T HA 0.080 4.429 4.350 -0.001 0.000 0.258 131 T C 0.814 175.478 174.700 -0.060 0.000 0.962 131 T CA 0.484 62.519 62.100 -0.108 0.000 0.903 131 T CB 0.245 69.070 68.868 -0.070 0.000 1.177 131 T HN 0.657 nan 8.240 nan 0.000 0.511 132 E N 1.800 121.984 120.200 -0.027 0.000 2.051 132 E HA 0.028 4.377 4.350 -0.001 0.000 0.192 132 E C 0.166 176.778 176.600 0.021 0.000 0.991 132 E CA 0.908 57.308 56.400 0.000 0.000 0.799 132 E CB -0.180 29.522 29.700 0.003 0.000 0.748 132 E HN 0.490 nan 8.360 nan 0.000 0.449 133 I N 1.343 121.928 120.570 0.025 0.000 2.304 133 I HA 0.301 4.470 4.170 -0.001 0.000 0.291 133 I C 0.076 176.258 176.117 0.108 0.000 1.018 133 I CA -0.670 60.668 61.300 0.064 0.000 1.260 133 I CB 1.404 39.431 38.000 0.045 0.000 1.390 133 I HN 0.075 nan 8.210 nan 0.000 0.475 134 A N 6.939 129.845 122.820 0.142 0.000 2.332 134 A HA 0.701 5.021 4.320 -0.001 0.000 0.258 134 A C -0.864 176.788 177.584 0.113 0.000 1.087 134 A CA 0.009 52.151 52.037 0.175 0.000 0.802 134 A CB 0.393 19.554 19.000 0.268 0.000 1.042 134 A HN 0.721 nan 8.150 nan 0.000 0.489 135 Y N -2.397 117.896 120.300 -0.011 0.000 2.592 135 Y HA 0.724 5.273 4.550 -0.001 0.000 0.334 135 Y C -0.106 175.699 175.900 -0.158 0.000 1.136 135 Y CA -0.548 57.353 58.100 -0.332 0.000 1.042 135 Y CB 0.644 38.969 38.460 -0.226 0.000 1.325 135 Y HN 1.165 nan 8.280 nan 0.000 0.457 136 G N 0.059 108.836 108.800 -0.039 0.000 2.663 136 G HA2 0.647 4.606 3.960 -0.001 0.000 0.299 136 G HA3 0.647 4.606 3.960 -0.001 0.000 0.299 136 G C -1.349 173.702 174.900 0.251 0.000 1.372 136 G CA -0.437 44.672 45.100 0.014 0.000 0.781 136 G HN 1.221 nan 8.290 nan 0.000 0.491 137 T N -2.481 112.311 114.554 0.398 0.000 2.864 137 T HA 0.670 5.020 4.350 -0.001 0.000 0.289 137 T C -0.641 174.441 174.700 0.637 0.000 1.082 137 T CA -0.658 61.706 62.100 0.440 0.000 1.009 137 T CB 1.645 70.770 68.868 0.427 0.000 1.234 137 T HN 0.909 nan 8.240 nan 0.000 0.526 138 L N 1.646 123.149 121.223 0.465 0.000 2.426 138 L HA 0.384 4.723 4.340 -0.001 0.000 0.271 138 L C -0.144 176.909 176.870 0.306 0.000 1.169 138 L CA 0.217 55.302 54.840 0.409 0.000 0.836 138 L CB 0.011 42.257 42.059 0.311 0.000 1.112 138 L HN 0.634 nan 8.230 nan 0.000 0.465 139 D N 2.372 122.923 120.400 0.251 0.000 2.341 139 D HA 0.201 4.841 4.640 -0.001 0.000 0.245 139 D C 0.453 176.829 176.300 0.127 0.000 1.106 139 D CA 0.549 54.620 54.000 0.119 0.000 0.905 139 D CB 1.245 42.100 40.800 0.092 0.000 1.202 139 D HN 0.706 nan 8.370 nan 0.000 0.426 140 S N -0.545 115.201 115.700 0.076 0.000 3.586 140 S HA -0.093 4.377 4.470 -0.001 0.000 0.309 140 S C 0.405 175.100 174.600 0.157 0.000 1.195 140 S CA 0.697 58.961 58.200 0.107 0.000 0.895 140 S CB -1.375 61.901 63.200 0.125 0.000 0.983 140 S HN 0.774 nan 8.310 nan 0.000 0.563 141 G N 0.616 109.484 108.800 0.114 0.000 3.015 141 G HA2 0.651 4.610 3.960 -0.001 0.000 0.281 141 G HA3 0.651 4.610 3.960 -0.001 0.000 0.281 141 G C 0.592 175.515 174.900 0.038 0.000 1.386 141 G CA 0.107 45.249 45.100 0.070 0.000 0.959 141 G HN 0.670 nan 8.290 nan 0.000 0.522 142 S N -1.324 114.369 115.700 -0.012 0.000 2.428 142 S HA -0.076 4.393 4.470 -0.001 0.000 0.230 142 S C 1.979 176.580 174.600 0.001 0.000 1.014 142 S CA 1.928 60.124 58.200 -0.006 0.000 0.957 142 S CB -0.364 62.812 63.200 -0.040 0.000 0.784 142 S HN 0.449 nan 8.310 nan 0.000 0.499 143 T N 2.247 116.799 114.554 -0.004 0.000 2.737 143 T HA -0.006 4.343 4.350 -0.001 0.000 0.265 143 T C 1.739 176.582 174.700 0.239 0.000 1.038 143 T CA 1.461 63.593 62.100 0.052 0.000 1.144 143 T CB -0.268 68.622 68.868 0.037 0.000 0.866 143 T HN 0.500 nan 8.240 nan 0.000 0.434 144 K N 0.794 121.315 120.400 0.203 0.000 2.026 144 K HA -0.186 4.134 4.320 -0.001 0.000 0.208 144 K C 2.391 178.995 176.600 0.007 0.000 1.048 144 K CA 1.623 58.037 56.287 0.212 0.000 0.929 144 K CB -0.085 32.480 32.500 0.109 0.000 0.713 144 K HN 0.165 nan 8.250 nan 0.000 0.439 145 E N 0.242 120.421 120.200 -0.036 0.000 2.118 145 E HA -0.212 4.138 4.350 -0.001 0.000 0.195 145 E C 1.669 178.171 176.600 -0.164 0.000 0.992 145 E CA 1.350 57.672 56.400 -0.131 0.000 0.804 145 E CB -0.390 29.275 29.700 -0.058 0.000 0.741 145 E HN 0.383 nan 8.360 nan 0.000 0.458 146 F N -0.368 119.442 119.950 -0.233 0.000 2.095 146 F HA -0.206 4.321 4.527 -0.001 0.000 0.298 146 F C 1.640 177.185 175.800 -0.425 0.000 1.104 146 F CA 1.705 59.493 58.000 -0.353 0.000 1.232 146 F CB -0.331 38.386 39.000 -0.472 0.000 0.987 146 F HN 0.061 nan 8.300 nan 0.000 0.475 147 F N 0.382 120.292 119.950 -0.068 0.000 2.206 147 F HA -0.015 4.512 4.527 -0.001 0.000 0.298 147 F C 2.654 178.063 175.800 -0.651 0.000 1.090 147 F CA 1.490 59.414 58.000 -0.127 0.000 1.323 147 F CB -0.857 38.305 39.000 0.269 0.000 1.028 147 F HN -0.139 nan 8.300 nan 0.000 0.492 148 R N 0.298 120.158 120.500 -1.067 0.000 2.105 148 R HA -0.143 4.196 4.340 -0.001 0.000 0.239 148 R C 1.948 177.824 176.300 -0.707 0.000 1.135 148 R CA 1.326 56.469 56.100 -1.596 0.000 0.967 148 R CB 0.030 29.623 30.300 -1.177 0.000 0.861 148 R HN 0.039 nan 8.270 nan 0.000 0.442 149 R N -0.053 120.154 120.500 -0.489 0.000 2.265 149 R HA 0.144 4.484 4.340 -0.001 0.000 0.194 149 R C 0.677 176.797 176.300 -0.301 0.000 0.931 149 R CA 0.115 56.020 56.100 -0.325 0.000 1.032 149 R CB -0.156 29.981 30.300 -0.273 0.000 0.980 149 R HN 0.022 nan 8.270 nan 0.000 0.497 150 S N 1.229 116.694 115.700 -0.390 0.000 2.549 150 S HA 0.056 4.526 4.470 -0.001 0.000 0.286 150 S C 0.868 175.402 174.600 -0.109 0.000 1.314 150 S CA 0.089 58.092 58.200 -0.329 0.000 1.062 150 S CB 0.639 63.597 63.200 -0.402 0.000 0.865 150 S HN 0.135 nan 8.310 nan 0.000 0.498 151 K N 3.454 123.805 120.400 -0.081 0.000 2.358 151 K HA 0.261 4.580 4.320 -0.001 0.000 0.200 151 K C -0.200 176.391 176.600 -0.015 0.000 1.030 151 K CA 0.009 56.278 56.287 -0.029 0.000 1.097 151 K CB 0.214 32.692 32.500 -0.036 0.000 0.862 151 K HN 0.584 nan 8.250 nan 0.000 0.534 152 I N 1.498 122.061 120.570 -0.011 0.000 2.471 152 I HA -0.023 4.147 4.170 -0.001 0.000 0.286 152 I C 1.601 177.664 176.117 -0.089 0.000 1.079 152 I CA -0.287 60.970 61.300 -0.071 0.000 1.398 152 I CB 1.392 39.322 38.000 -0.117 0.000 1.403 152 I HN 0.098 nan 8.210 nan 0.000 0.530 153 A N 6.442 129.203 122.820 -0.097 0.000 1.869 153 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 153 A C 2.184 179.745 177.584 -0.038 0.000 1.203 153 A CA 2.207 54.215 52.037 -0.048 0.000 0.638 153 A CB -0.816 18.152 19.000 -0.053 0.000 0.831 153 A HN 0.622 nan 8.150 nan 0.000 0.450 154 V N -0.989 118.824 119.914 -0.169 0.000 2.287 154 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 154 V C 2.395 178.573 176.094 0.141 0.000 1.053 154 V CA 2.317 64.550 62.300 -0.111 0.000 1.027 154 V CB -1.068 30.582 31.823 -0.289 0.000 0.646 154 V HN 0.558 nan 8.190 nan 0.000 0.447 155 F N 0.475 120.572 119.950 0.245 0.000 2.206 155 F HA -0.052 4.474 4.527 -0.001 0.000 0.298 155 F C 2.272 178.335 175.800 0.440 0.000 1.090 155 F CA 1.149 59.404 58.000 0.426 0.000 1.323 155 F CB -1.123 38.030 39.000 0.254 0.000 1.028 155 F HN 0.250 nan 8.300 nan 0.000 0.492 156 D N 0.511 121.160 120.400 0.415 0.000 2.144 156 D HA -0.189 4.450 4.640 -0.001 0.000 0.199 156 D C 2.173 178.688 176.300 0.357 0.000 0.984 156 D CA 1.244 55.455 54.000 0.351 0.000 0.834 156 D CB -0.125 40.794 40.800 0.198 0.000 0.955 156 D HN 0.202 nan 8.370 nan 0.000 0.465 157 K N -0.702 119.867 120.400 0.282 0.000 2.097 157 K HA -0.073 4.246 4.320 -0.001 0.000 0.205 157 K C 2.250 179.033 176.600 0.305 0.000 1.050 157 K CA 0.830 57.258 56.287 0.235 0.000 0.938 157 K CB -0.037 32.559 32.500 0.161 0.000 0.718 157 K HN 0.171 nan 8.250 nan 0.000 0.442 158 M N -0.337 119.507 119.600 0.406 0.000 2.132 158 M HA -0.191 4.288 4.480 -0.001 0.000 0.263 158 M C 2.031 178.582 176.300 0.419 0.000 1.065 158 M CA 1.531 57.117 55.300 0.477 0.000 1.122 158 M CB -0.444 32.445 32.600 0.481 0.000 1.365 158 M HN 0.405 nan 8.290 nan 0.000 0.411 159 W N 1.376 122.843 121.300 0.279 0.000 2.335 159 W HA -0.224 4.436 4.660 -0.001 0.000 0.311 159 W C 1.743 178.354 176.519 0.153 0.000 1.213 159 W CA 1.970 59.450 57.345 0.226 0.000 1.274 159 W CB -0.453 29.180 29.460 0.287 0.000 1.148 159 W HN 0.176 nan 8.180 nan 0.000 0.498 160 T N 0.578 115.160 114.554 0.047 0.000 2.665 160 T HA -0.359 3.990 4.350 -0.001 0.000 0.268 160 T C 1.345 175.957 174.700 -0.145 0.000 1.035 160 T CA 2.296 64.335 62.100 -0.102 0.000 1.151 160 T CB -1.146 67.759 68.868 0.061 0.000 0.862 160 T HN 0.428 nan 8.240 nan 0.000 0.438 161 Y N 1.490 121.711 120.300 -0.133 0.000 2.145 161 Y HA -0.083 4.467 4.550 -0.001 0.000 0.286 161 Y C 2.324 178.046 175.900 -0.297 0.000 1.145 161 Y CA 1.263 59.251 58.100 -0.188 0.000 1.148 161 Y CB -0.514 37.845 38.460 -0.167 0.000 0.981 161 Y HN 0.117 nan 8.280 nan 0.000 0.507 162 M N 0.740 119.903 119.600 -0.728 0.000 2.132 162 M HA -0.174 4.306 4.480 -0.001 0.000 0.263 162 M C 2.309 178.240 176.300 -0.616 0.000 1.065 162 M CA 2.165 56.933 55.300 -0.886 0.000 1.122 162 M CB -0.360 31.982 32.600 -0.430 0.000 1.365 162 M HN 0.369 nan 8.290 nan 0.000 0.411 163 R N -0.833 119.301 120.500 -0.611 0.000 2.189 163 R HA 0.000 4.340 4.340 -0.001 0.000 0.223 163 R C 1.319 177.439 176.300 -0.300 0.000 1.092 163 R CA 1.537 57.333 56.100 -0.506 0.000 0.989 163 R CB -0.430 29.261 30.300 -1.015 0.000 0.876 163 R HN 0.129 nan 8.270 nan 0.000 0.457 164 S N 0.124 115.613 115.700 -0.352 0.000 2.523 164 S HA 0.322 4.792 4.470 -0.001 0.000 0.217 164 S C 0.463 174.915 174.600 -0.247 0.000 0.996 164 S CA -0.089 57.968 58.200 -0.239 0.000 0.921 164 S CB 0.923 64.011 63.200 -0.187 0.000 0.829 164 S HN 0.506 nan 8.310 nan 0.000 0.495 165 A N 2.138 124.714 122.820 -0.408 0.000 2.511 165 A HA 0.359 4.678 4.320 -0.001 0.000 0.242 165 A C 0.240 177.695 177.584 -0.216 0.000 1.069 165 A CA 0.378 52.179 52.037 -0.392 0.000 0.763 165 A CB 0.221 18.785 19.000 -0.726 0.000 1.001 165 A HN 0.146 nan 8.150 nan 0.000 0.498 166 E N 2.293 122.416 120.200 -0.128 0.000 2.224 166 E HA 0.462 4.812 4.350 -0.001 0.000 0.265 166 E C -2.083 174.486 176.600 -0.052 0.000 0.878 166 E CA -1.332 55.022 56.400 -0.078 0.000 0.759 166 E CB 1.582 31.250 29.700 -0.053 0.000 1.164 166 E HN 0.729 nan 8.360 nan 0.000 0.414 167 P HA 0.106 nan 4.420 nan 0.000 0.273 167 P C 0.003 177.256 177.300 -0.079 0.000 1.250 167 P CA -0.475 62.594 63.100 -0.052 0.000 0.793 167 P CB 0.522 32.197 31.700 -0.042 0.000 1.011 168 S N -0.543 115.123 115.700 -0.057 0.000 2.573 168 S HA 0.012 4.481 4.470 -0.001 0.000 0.297 168 S C 1.125 175.649 174.600 -0.126 0.000 1.280 168 S CA -0.193 57.972 58.200 -0.058 0.000 1.061 168 S CB -0.166 63.069 63.200 0.057 0.000 0.812 168 S HN 0.339 nan 8.310 nan 0.000 0.500 169 V N 3.050 122.778 119.914 -0.311 0.000 3.647 169 V HA 0.436 4.556 4.120 -0.001 0.000 0.279 169 V C 0.077 176.035 176.094 -0.227 0.000 1.314 169 V CA -0.175 61.962 62.300 -0.272 0.000 1.125 169 V CB -1.057 30.523 31.823 -0.405 0.000 0.907 169 V HN 0.619 nan 8.190 nan 0.000 0.434 170 F N 1.998 122.008 119.950 0.100 0.000 2.385 170 F HA 0.683 5.210 4.527 -0.001 0.000 0.336 170 F C 0.314 176.181 175.800 0.111 0.000 1.100 170 F CA -0.936 57.153 58.000 0.148 0.000 1.116 170 F CB 1.483 40.557 39.000 0.123 0.000 1.166 170 F HN 0.020 nan 8.300 nan 0.000 0.511 171 V N 1.021 121.133 119.914 0.330 0.000 2.769 171 V HA 0.561 4.681 4.120 -0.001 0.000 0.312 171 V C 0.753 176.962 176.094 0.191 0.000 1.058 171 V CA -1.084 61.321 62.300 0.176 0.000 0.952 171 V CB 1.909 33.770 31.823 0.064 0.000 1.019 171 V HN 0.811 nan 8.190 nan 0.000 0.445 172 R N 1.056 121.631 120.500 0.125 0.000 2.119 172 R HA 0.117 4.456 4.340 -0.001 0.000 0.222 172 R C 0.680 177.062 176.300 0.137 0.000 1.088 172 R CA 1.390 57.562 56.100 0.119 0.000 0.984 172 R CB -0.027 30.319 30.300 0.077 0.000 0.884 172 R HN 0.972 nan 8.270 nan 0.000 0.447 173 T N -4.336 110.293 114.554 0.125 0.000 2.903 173 T HA 0.225 4.575 4.350 -0.001 0.000 0.299 173 T C 0.809 175.601 174.700 0.153 0.000 1.093 173 T CA -0.849 61.335 62.100 0.140 0.000 1.002 173 T CB 2.177 71.098 68.868 0.088 0.000 1.127 173 T HN -0.186 nan 8.240 nan 0.000 0.488 174 T N 1.574 116.258 114.554 0.217 0.000 2.720 174 T HA -0.091 4.258 4.350 -0.001 0.000 0.268 174 T C 2.422 177.187 174.700 0.108 0.000 1.037 174 T CA 1.810 64.061 62.100 0.252 0.000 1.144 174 T CB -0.854 68.196 68.868 0.302 0.000 0.864 174 T HN 0.882 nan 8.240 nan 0.000 0.444 175 A N 1.585 124.460 122.820 0.092 0.000 1.917 175 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 175 A C 2.204 179.778 177.584 -0.016 0.000 1.182 175 A CA 1.937 54.003 52.037 0.049 0.000 0.633 175 A CB -0.630 18.402 19.000 0.052 0.000 0.819 175 A HN 0.608 nan 8.150 nan 0.000 0.448 176 E N -0.965 119.214 120.200 -0.035 0.000 2.106 176 E HA -0.083 4.267 4.350 -0.001 0.000 0.192 176 E C 2.144 178.623 176.600 -0.201 0.000 0.984 176 E CA 0.655 57.003 56.400 -0.086 0.000 0.806 176 E CB -0.327 29.342 29.700 -0.051 0.000 0.750 176 E HN 0.632 nan 8.360 nan 0.000 0.458 177 G N 0.767 109.358 108.800 -0.347 0.000 2.402 177 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.216 177 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.216 177 G C 1.724 176.331 174.900 -0.488 0.000 1.162 177 G CA 0.630 45.243 45.100 -0.812 0.000 0.777 177 G HN 0.110 nan 8.290 nan 0.000 0.539 178 V N 1.605 121.375 119.914 -0.239 0.000 2.295 178 V HA -0.117 4.003 4.120 -0.001 0.000 0.246 178 V C 3.337 179.423 176.094 -0.013 0.000 1.049 178 V CA 2.006 64.295 62.300 -0.018 0.000 1.024 178 V CB -0.900 30.960 31.823 0.063 0.000 0.648 178 V HN 0.458 nan 8.190 nan 0.000 0.447 179 A N -0.173 122.620 122.820 -0.045 0.000 1.972 179 A HA -0.267 4.052 4.320 -0.001 0.000 0.219 179 A C 2.388 179.935 177.584 -0.062 0.000 1.169 179 A CA 2.116 54.130 52.037 -0.038 0.000 0.635 179 A CB -0.568 18.407 19.000 -0.042 0.000 0.810 179 A HN 0.498 nan 8.150 nan 0.000 0.446 180 R N -0.517 119.906 120.500 -0.128 0.000 2.075 180 R HA -0.079 4.260 4.340 -0.001 0.000 0.232 180 R C 1.951 178.226 176.300 -0.042 0.000 1.126 180 R CA 1.651 57.624 56.100 -0.210 0.000 0.963 180 R CB -0.391 29.590 30.300 -0.531 0.000 0.858 180 R HN 0.302 nan 8.270 nan 0.000 0.435 181 V N 0.982 120.972 119.914 0.127 0.000 2.287 181 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 181 V C 2.368 178.533 176.094 0.119 0.000 1.053 181 V CA 2.055 64.496 62.300 0.234 0.000 1.027 181 V CB -0.510 31.454 31.823 0.234 0.000 0.646 181 V HN 0.379 nan 8.190 nan 0.000 0.447 182 R N 0.383 120.924 120.500 0.068 0.000 2.092 182 R HA -0.096 4.244 4.340 -0.001 0.000 0.231 182 R C 2.324 178.643 176.300 0.030 0.000 1.119 182 R CA 1.694 57.821 56.100 0.045 0.000 0.970 182 R CB -0.332 29.986 30.300 0.031 0.000 0.864 182 R HN 0.563 nan 8.270 nan 0.000 0.440 183 K N 0.123 120.532 120.400 0.014 0.000 2.404 183 K HA 0.140 4.460 4.320 -0.001 0.000 0.194 183 K C 1.306 177.911 176.600 0.008 0.000 1.023 183 K CA 0.560 56.849 56.287 0.002 0.000 1.094 183 K CB 0.397 32.885 32.500 -0.020 0.000 0.841 183 K HN 0.024 nan 8.250 nan 0.000 0.523 184 S N 0.844 116.563 115.700 0.032 0.000 2.572 184 S HA 0.153 4.623 4.470 -0.001 0.000 0.228 184 S C -0.062 174.574 174.600 0.061 0.000 0.963 184 S CA -0.126 58.103 58.200 0.049 0.000 0.939 184 S CB -0.098 63.157 63.200 0.092 0.000 0.804 184 S HN 0.632 nan 8.310 nan 0.000 0.480 185 K N 0.623 121.052 120.400 0.049 0.000 3.016 185 K HA -0.234 4.086 4.320 -0.001 0.000 0.262 185 K C 0.837 177.468 176.600 0.051 0.000 1.043 185 K CA 0.377 56.690 56.287 0.043 0.000 0.761 185 K CB -2.200 30.319 32.500 0.032 0.000 1.230 185 K HN 0.574 nan 8.250 nan 0.000 0.485 186 G N -0.275 108.566 108.800 0.069 0.000 2.176 186 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.253 186 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.253 186 G C 0.568 175.516 174.900 0.081 0.000 0.979 186 G CA 0.443 45.584 45.100 0.069 0.000 0.641 186 G HN 0.211 nan 8.290 nan 0.000 0.530 187 K N -0.723 119.739 120.400 0.102 0.000 2.417 187 K HA 0.272 4.591 4.320 -0.001 0.000 0.196 187 K C -0.128 176.590 176.600 0.198 0.000 1.023 187 K CA -0.077 56.279 56.287 0.115 0.000 1.122 187 K CB 0.368 32.923 32.500 0.091 0.000 0.850 187 K HN 0.572 nan 8.250 nan 0.000 0.521 188 Y N 0.225 120.564 120.300 0.065 0.000 2.386 188 Y HA 0.467 5.016 4.550 -0.001 0.000 0.334 188 Y C -1.293 174.679 175.900 0.119 0.000 1.002 188 Y CA -1.167 56.989 58.100 0.094 0.000 1.068 188 Y CB 1.504 40.002 38.460 0.062 0.000 1.203 188 Y HN -0.017 nan 8.280 nan 0.000 0.443 189 A N 4.778 127.397 122.820 -0.335 0.000 2.337 189 A HA 0.674 4.994 4.320 -0.001 0.000 0.331 189 A C -2.390 174.983 177.584 -0.352 0.000 1.137 189 A CA -0.556 51.357 52.037 -0.207 0.000 0.807 189 A CB 0.916 19.848 19.000 -0.113 0.000 1.250 189 A HN 0.700 nan 8.150 nan 0.000 0.468 190 Y N 2.107 122.300 120.300 -0.179 0.000 2.350 190 Y HA 0.510 5.060 4.550 -0.001 0.000 0.338 190 Y C -1.088 174.824 175.900 0.020 0.000 0.961 190 Y CA -1.522 56.548 58.100 -0.050 0.000 1.100 190 Y CB 1.451 40.003 38.460 0.154 0.000 1.179 190 Y HN 0.447 nan 8.280 nan 0.000 0.454 191 L N 8.383 129.409 121.223 -0.330 0.000 2.261 191 L HA 0.458 4.797 4.340 -0.001 0.000 0.289 191 L C -0.376 176.164 176.870 -0.551 0.000 1.059 191 L CA -0.232 54.438 54.840 -0.282 0.000 0.816 191 L CB -0.084 41.946 42.059 -0.048 0.000 1.191 191 L HN 0.774 nan 8.230 nan 0.000 0.431 192 L N 0.699 121.699 121.223 -0.371 0.000 2.568 192 L HA 0.621 4.960 4.340 -0.001 0.000 0.257 192 L C -0.462 176.335 176.870 -0.122 0.000 1.024 192 L CA -1.021 53.641 54.840 -0.296 0.000 0.854 192 L CB 2.229 44.122 42.059 -0.277 0.000 1.460 192 L HN 0.350 nan 8.230 nan 0.000 0.409 193 E N 0.714 120.878 120.200 -0.060 0.000 2.392 193 E HA 0.083 4.433 4.350 -0.001 0.000 0.264 193 E C 0.896 177.516 176.600 0.033 0.000 1.024 193 E CA 0.457 56.835 56.400 -0.037 0.000 0.903 193 E CB 1.334 31.041 29.700 0.011 0.000 0.963 193 E HN 0.768 nan 8.360 nan 0.000 0.432 194 S N 1.749 117.441 115.700 -0.013 0.000 2.387 194 S HA -0.270 4.200 4.470 -0.001 0.000 0.230 194 S C 1.954 176.629 174.600 0.125 0.000 1.035 194 S CA 1.881 60.098 58.200 0.027 0.000 1.014 194 S CB -0.859 62.321 63.200 -0.034 0.000 0.836 194 S HN 0.731 nan 8.310 nan 0.000 0.466 195 T N 1.214 115.861 114.554 0.155 0.000 2.652 195 T HA -0.073 4.277 4.350 -0.001 0.000 0.267 195 T C 1.910 176.955 174.700 0.574 0.000 1.039 195 T CA 1.651 63.950 62.100 0.332 0.000 1.153 195 T CB -0.714 68.405 68.868 0.418 0.000 0.863 195 T HN 0.435 nan 8.240 nan 0.000 0.428 196 M N 1.282 121.154 119.600 0.454 0.000 2.200 196 M HA 0.032 4.512 4.480 -0.001 0.000 0.265 196 M C 2.572 179.079 176.300 0.346 0.000 1.066 196 M CA 1.206 56.753 55.300 0.411 0.000 1.127 196 M CB -0.619 32.185 32.600 0.340 0.000 1.379 196 M HN 0.199 nan 8.290 nan 0.000 0.420 197 N N 1.041 119.901 118.700 0.266 0.000 2.069 197 N HA -0.184 4.556 4.740 -0.001 0.000 0.191 197 N C 1.410 177.050 175.510 0.217 0.000 1.031 197 N CA 1.733 54.908 53.050 0.209 0.000 0.852 197 N CB -0.087 38.484 38.487 0.140 0.000 1.018 197 N HN 0.408 nan 8.380 nan 0.000 0.423 198 E N -1.347 119.012 120.200 0.265 0.000 2.150 198 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 198 E C 1.653 178.436 176.600 0.304 0.000 0.985 198 E CA 0.721 57.290 56.400 0.281 0.000 0.814 198 E CB -0.211 29.672 29.700 0.306 0.000 0.752 198 E HN 0.461 nan 8.360 nan 0.000 0.466 199 Y N 1.339 121.768 120.300 0.215 0.000 2.145 199 Y HA -0.235 4.314 4.550 -0.001 0.000 0.286 199 Y C 1.943 177.824 175.900 -0.031 0.000 1.145 199 Y CA 1.321 59.376 58.100 -0.075 0.000 1.148 199 Y CB -0.049 38.197 38.460 -0.357 0.000 0.981 199 Y HN -0.025 nan 8.280 nan 0.000 0.507 200 I N 0.709 121.277 120.570 -0.004 0.000 2.286 200 I HA -0.256 3.913 4.170 -0.001 0.000 0.248 200 I C 2.310 178.384 176.117 -0.072 0.000 1.115 200 I CA 1.442 62.701 61.300 -0.069 0.000 1.392 200 I CB -1.371 36.687 38.000 0.097 0.000 1.065 200 I HN 0.393 nan 8.210 nan 0.000 0.418 201 E N 0.564 120.767 120.200 0.006 0.000 2.171 201 E HA -0.251 4.099 4.350 -0.001 0.000 0.197 201 E C 1.565 178.159 176.600 -0.011 0.000 0.997 201 E CA 1.173 57.587 56.400 0.024 0.000 0.810 201 E CB 0.004 29.750 29.700 0.077 0.000 0.738 201 E HN 0.619 nan 8.360 nan 0.000 0.467 202 Q N -0.190 119.569 119.800 -0.068 0.000 2.246 202 Q HA 0.100 4.440 4.340 -0.001 0.000 0.202 202 Q C -0.155 175.757 176.000 -0.147 0.000 0.883 202 Q CA -0.035 55.727 55.803 -0.069 0.000 0.952 202 Q CB 0.662 29.384 28.738 -0.025 0.000 1.078 202 Q HN -0.069 nan 8.270 nan 0.000 0.493 203 R N 1.080 121.462 120.500 -0.196 0.000 2.664 203 R HA 0.376 4.715 4.340 -0.001 0.000 0.286 203 R C -0.199 176.047 176.300 -0.090 0.000 0.967 203 R CA -0.635 55.352 56.100 -0.190 0.000 0.933 203 R CB 1.137 31.257 30.300 -0.299 0.000 1.146 203 R HN 0.008 nan 8.270 nan 0.000 0.468 204 K N 2.189 122.553 120.400 -0.060 0.000 2.469 204 K HA 0.055 4.375 4.320 -0.001 0.000 0.274 204 K C -1.544 175.043 176.600 -0.021 0.000 0.983 204 K CA -0.921 55.349 56.287 -0.028 0.000 0.974 204 K CB 0.305 32.795 32.500 -0.016 0.000 0.913 204 K HN 0.264 nan 8.250 nan 0.000 0.493 205 P HA 0.172 nan 4.420 nan 0.000 0.249 205 P C -0.849 176.452 177.300 0.001 0.000 1.544 205 P CA -0.246 62.853 63.100 -0.001 0.000 0.932 205 P CB -0.253 31.450 31.700 0.005 0.000 1.524 206 c N 0.844 119.441 118.600 -0.005 0.000 4.167 206 c HA -0.118 4.451 4.570 -0.001 0.000 0.302 206 c C 1.080 175.178 174.090 0.013 0.000 1.384 206 c CA 1.044 57.374 56.329 0.001 0.000 2.041 206 c CB -2.862 39.649 42.510 0.003 0.000 1.303 206 c HN 0.540 nan 8.230 nan 0.000 0.718 207 D N -0.648 119.763 120.400 0.018 0.000 2.469 207 D HA 0.171 4.811 4.640 -0.001 0.000 0.215 207 D C 0.500 176.822 176.300 0.037 0.000 1.154 207 D CA 0.745 54.760 54.000 0.026 0.000 0.832 207 D CB 0.069 40.883 40.800 0.025 0.000 1.008 207 D HN 0.689 nan 8.370 nan 0.000 0.506 208 T N -1.552 113.026 114.554 0.040 0.000 2.924 208 T HA 0.727 5.076 4.350 -0.001 0.000 0.291 208 T C -0.025 174.707 174.700 0.053 0.000 1.045 208 T CA -0.941 61.193 62.100 0.056 0.000 1.015 208 T CB 2.323 71.235 68.868 0.074 0.000 1.103 208 T HN 0.241 nan 8.240 nan 0.000 0.496 209 M N 0.025 119.660 119.600 0.058 0.000 2.578 209 M HA 0.601 5.081 4.480 -0.001 0.000 0.276 209 M C -1.308 175.027 176.300 0.058 0.000 1.245 209 M CA -1.102 54.232 55.300 0.056 0.000 0.871 209 M CB 2.366 34.993 32.600 0.044 0.000 1.722 209 M HN 0.692 nan 8.290 nan 0.000 0.473 210 K N 2.357 122.792 120.400 0.059 0.000 2.297 210 K HA 0.592 4.911 4.320 -0.001 0.000 0.286 210 K C -1.130 175.490 176.600 0.033 0.000 1.053 210 K CA -0.603 55.714 56.287 0.050 0.000 0.940 210 K CB 0.975 33.510 32.500 0.058 0.000 1.019 210 K HN 0.687 nan 8.250 nan 0.000 0.475 211 V N 0.828 120.755 119.914 0.021 0.000 2.680 211 V HA 0.880 4.999 4.120 -0.001 0.000 0.309 211 V C 0.144 176.243 176.094 0.007 0.000 1.052 211 V CA 0.040 62.348 62.300 0.012 0.000 0.908 211 V CB 0.716 32.543 31.823 0.006 0.000 1.001 211 V HN 1.100 nan 8.190 nan 0.000 0.431 212 G N 2.194 110.999 108.800 0.008 0.000 2.829 212 G HA2 0.338 4.298 3.960 -0.001 0.000 0.628 212 G HA3 0.338 4.298 3.960 -0.001 0.000 0.628 212 G C 0.191 175.094 174.900 0.007 0.000 1.412 212 G CA -0.127 44.978 45.100 0.009 0.000 0.864 212 G HN 2.072 nan 8.290 nan 0.000 0.544 213 G N -0.256 108.549 108.800 0.009 0.000 2.599 213 G HA2 0.504 4.464 3.960 -0.001 0.000 0.264 213 G HA3 0.504 4.464 3.960 -0.001 0.000 0.264 213 G C 0.233 175.125 174.900 -0.014 0.000 1.200 213 G CA -0.113 44.986 45.100 -0.001 0.000 0.896 213 G HN 0.869 nan 8.290 nan 0.000 0.536 214 N N -0.621 118.055 118.700 -0.040 0.000 2.479 214 N HA 0.056 4.796 4.740 -0.001 0.000 0.257 214 N C 1.083 176.540 175.510 -0.089 0.000 1.232 214 N CA -0.573 52.425 53.050 -0.086 0.000 0.920 214 N CB 1.422 39.841 38.487 -0.113 0.000 1.105 214 N HN 0.134 nan 8.380 nan 0.000 0.444 215 L N 0.633 121.745 121.223 -0.185 0.000 2.240 215 L HA 0.041 4.380 4.340 -0.001 0.000 0.211 215 L C 0.647 177.381 176.870 -0.226 0.000 1.106 215 L CA 1.317 56.027 54.840 -0.217 0.000 0.793 215 L CB -0.680 41.024 42.059 -0.592 0.000 0.927 215 L HN 0.687 nan 8.230 nan 0.000 0.446 216 D N -3.877 116.341 120.400 -0.303 0.000 2.752 216 D HA 0.365 5.004 4.640 -0.001 0.000 0.313 216 D C -0.790 175.397 176.300 -0.188 0.000 1.225 216 D CA -0.694 53.181 54.000 -0.208 0.000 0.976 216 D CB 1.420 42.070 40.800 -0.251 0.000 1.443 216 D HN -0.259 nan 8.370 nan 0.000 0.515 217 S N -0.979 114.631 115.700 -0.150 0.000 2.733 217 S HA 0.625 5.095 4.470 -0.001 0.000 0.294 217 S C -0.956 173.541 174.600 -0.171 0.000 1.149 217 S CA -0.690 57.416 58.200 -0.156 0.000 1.034 217 S CB 0.068 63.201 63.200 -0.112 0.000 1.015 217 S HN 0.660 nan 8.310 nan 0.000 0.486 218 K N 2.462 122.726 120.400 -0.227 0.000 2.308 218 K HA 0.844 5.164 4.320 -0.001 0.000 0.268 218 K C -0.332 176.067 176.600 -0.335 0.000 0.992 218 K CA -1.234 54.903 56.287 -0.251 0.000 0.836 218 K CB 0.748 33.100 32.500 -0.247 0.000 1.507 218 K HN 0.604 nan 8.250 nan 0.000 0.394 219 G N -0.222 108.354 108.800 -0.372 0.000 2.690 219 G HA2 0.556 4.516 3.960 -0.001 0.000 0.291 219 G HA3 0.556 4.516 3.960 -0.001 0.000 0.291 219 G C -1.945 172.672 174.900 -0.472 0.000 1.403 219 G CA -0.616 44.205 45.100 -0.464 0.000 0.864 219 G HN 0.291 nan 8.290 nan 0.000 0.480 220 Y N -0.186 119.807 120.300 -0.513 0.000 2.310 220 Y HA 0.670 5.219 4.550 -0.001 0.000 0.326 220 Y C 0.933 176.451 175.900 -0.636 0.000 1.151 220 Y CA -0.837 56.898 58.100 -0.608 0.000 1.195 220 Y CB 1.938 39.893 38.460 -0.840 0.000 1.210 220 Y HN 0.698 nan 8.280 nan 0.000 0.483 221 G N 2.134 110.954 108.800 0.035 0.000 2.574 221 G HA2 0.633 4.593 3.960 -0.001 0.000 0.299 221 G HA3 0.633 4.593 3.960 -0.001 0.000 0.299 221 G C -1.331 173.973 174.900 0.674 0.000 1.298 221 G CA -0.987 44.340 45.100 0.379 0.000 0.952 221 G HN 0.559 nan 8.290 nan 0.000 0.477 222 I N 1.378 122.281 120.570 0.556 0.000 2.416 222 I HA 0.418 4.587 4.170 -0.001 0.000 0.288 222 I C 0.764 176.962 176.117 0.134 0.000 1.051 222 I CA -0.190 61.292 61.300 0.303 0.000 1.375 222 I CB 1.409 39.510 38.000 0.168 0.000 1.407 222 I HN 0.496 nan 8.210 nan 0.000 0.516 223 A N 5.068 127.863 122.820 -0.042 0.000 2.324 223 A HA 0.845 5.164 4.320 -0.001 0.000 0.330 223 A C -0.129 177.306 177.584 -0.249 0.000 1.165 223 A CA -0.407 51.422 52.037 -0.347 0.000 0.813 223 A CB 1.092 19.715 19.000 -0.628 0.000 1.197 223 A HN 0.714 nan 8.150 nan 0.000 0.484 224 T N -0.021 114.368 114.554 -0.274 0.000 2.903 224 T HA 0.759 5.109 4.350 -0.001 0.000 0.299 224 T C -3.224 171.340 174.700 -0.228 0.000 1.093 224 T CA -2.030 59.947 62.100 -0.206 0.000 1.002 224 T CB 1.641 70.422 68.868 -0.146 0.000 1.127 224 T HN 0.340 nan 8.240 nan 0.000 0.488 225 P HA 0.239 nan 4.420 nan 0.000 0.272 225 P C -0.333 176.871 177.300 -0.159 0.000 1.223 225 P CA -0.583 62.401 63.100 -0.194 0.000 0.784 225 P CB 0.415 32.018 31.700 -0.162 0.000 0.923 226 K N 1.221 121.527 120.400 -0.156 0.000 2.485 226 K HA 0.216 4.536 4.320 -0.001 0.000 0.277 226 K C 1.308 177.853 176.600 -0.090 0.000 0.990 226 K CA 1.017 57.235 56.287 -0.116 0.000 0.994 226 K CB -0.503 31.933 32.500 -0.107 0.000 0.906 226 K HN 0.875 nan 8.250 nan 0.000 0.488 227 G N 1.224 109.981 108.800 -0.071 0.000 2.179 227 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.260 227 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.260 227 G C 0.236 175.102 174.900 -0.058 0.000 0.977 227 G CA 0.488 45.555 45.100 -0.056 0.000 0.641 227 G HN 0.610 nan 8.290 nan 0.000 0.533 228 S N 0.450 116.106 115.700 -0.072 0.000 2.549 228 S HA 0.464 4.933 4.470 -0.001 0.000 0.283 228 S C 1.888 176.454 174.600 -0.058 0.000 1.320 228 S CA 0.903 59.058 58.200 -0.076 0.000 1.058 228 S CB 0.883 64.024 63.200 -0.099 0.000 0.882 228 S HN 1.494 nan 8.310 nan 0.000 0.498 229 S N 4.829 120.497 115.700 -0.054 0.000 2.515 229 S HA 0.036 4.505 4.470 -0.001 0.000 0.231 229 S C 1.416 176.000 174.600 -0.027 0.000 0.987 229 S CA 0.370 58.549 58.200 -0.034 0.000 0.936 229 S CB -0.453 62.730 63.200 -0.028 0.000 0.766 229 S HN 0.747 nan 8.310 nan 0.000 0.528 230 L N 0.584 121.776 121.223 -0.052 0.000 2.509 230 L HA 0.223 4.562 4.340 -0.001 0.000 0.222 230 L C 2.852 179.716 176.870 -0.010 0.000 1.123 230 L CA 0.223 55.041 54.840 -0.037 0.000 0.856 230 L CB -0.381 41.609 42.059 -0.116 0.000 0.985 230 L HN 0.310 nan 8.230 nan 0.000 0.456 231 R N 0.368 120.853 120.500 -0.025 0.000 2.082 231 R HA -0.183 4.157 4.340 -0.001 0.000 0.234 231 R C 2.091 178.397 176.300 0.010 0.000 1.136 231 R CA 2.378 58.469 56.100 -0.015 0.000 0.935 231 R CB -0.408 29.875 30.300 -0.028 0.000 0.842 231 R HN 0.202 nan 8.270 nan 0.000 0.430 232 T N 1.125 115.686 114.554 0.012 0.000 2.674 232 T HA -0.052 4.298 4.350 -0.001 0.000 0.265 232 T C -1.162 173.558 174.700 0.033 0.000 1.039 232 T CA 1.565 63.677 62.100 0.021 0.000 1.150 232 T CB -0.951 67.926 68.868 0.016 0.000 0.864 232 T HN 0.336 nan 8.240 nan 0.000 0.427 233 P HA -0.035 nan 4.420 nan 0.000 0.216 233 P C 1.663 179.005 177.300 0.069 0.000 1.153 233 P CA 0.626 63.764 63.100 0.062 0.000 0.858 233 P CB -0.237 31.517 31.700 0.090 0.000 0.789 234 V N -0.079 119.880 119.914 0.076 0.000 2.343 234 V HA -0.253 3.866 4.120 -0.001 0.000 0.247 234 V C 2.388 178.516 176.094 0.056 0.000 1.051 234 V CA 2.250 64.597 62.300 0.077 0.000 1.036 234 V CB -1.417 30.452 31.823 0.077 0.000 0.654 234 V HN 0.151 nan 8.190 nan 0.000 0.451 235 N N 0.319 119.050 118.700 0.052 0.000 2.069 235 N HA -0.163 4.577 4.740 -0.001 0.000 0.191 235 N C 1.667 177.197 175.510 0.034 0.000 1.031 235 N CA 1.737 54.818 53.050 0.052 0.000 0.852 235 N CB -0.314 38.201 38.487 0.046 0.000 1.018 235 N HN 0.439 nan 8.380 nan 0.000 0.423 236 L N -0.350 120.887 121.223 0.024 0.000 2.083 236 L HA -0.093 4.247 4.340 -0.001 0.000 0.209 236 L C 2.449 179.303 176.870 -0.025 0.000 1.083 236 L CA 1.151 55.995 54.840 0.006 0.000 0.752 236 L CB -0.660 41.407 42.059 0.013 0.000 0.899 236 L HN 0.235 nan 8.230 nan 0.000 0.433 237 A N -0.106 122.698 122.820 -0.027 0.000 1.877 237 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 237 A C 2.364 179.880 177.584 -0.114 0.000 1.186 237 A CA 1.802 53.777 52.037 -0.104 0.000 0.620 237 A CB -0.862 18.113 19.000 -0.042 0.000 0.822 237 A HN 0.174 nan 8.150 nan 0.000 0.443 238 V N 0.183 120.082 119.914 -0.025 0.000 2.332 238 V HA -0.283 3.836 4.120 -0.001 0.000 0.248 238 V C 2.578 178.680 176.094 0.013 0.000 1.055 238 V CA 2.076 64.389 62.300 0.022 0.000 1.038 238 V CB -0.766 31.121 31.823 0.107 0.000 0.651 238 V HN 0.572 nan 8.190 nan 0.000 0.450 239 L N -0.390 120.834 121.223 0.003 0.000 2.056 239 L HA -0.193 4.147 4.340 -0.001 0.000 0.207 239 L C 2.574 179.427 176.870 -0.029 0.000 1.078 239 L CA 1.871 56.711 54.840 0.000 0.000 0.749 239 L CB -0.609 41.452 42.059 0.003 0.000 0.901 239 L HN 0.311 nan 8.230 nan 0.000 0.433 240 K N 0.767 121.122 120.400 -0.076 0.000 2.026 240 K HA -0.168 4.151 4.320 -0.001 0.000 0.208 240 K C 2.173 178.701 176.600 -0.119 0.000 1.048 240 K CA 1.281 57.499 56.287 -0.114 0.000 0.929 240 K CB -0.092 32.288 32.500 -0.200 0.000 0.713 240 K HN 0.192 nan 8.250 nan 0.000 0.439 241 L N 0.651 121.783 121.223 -0.153 0.000 2.079 241 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 241 L C 2.707 179.571 176.870 -0.011 0.000 1.081 241 L CA 1.329 56.115 54.840 -0.090 0.000 0.752 241 L CB -0.540 41.467 42.059 -0.086 0.000 0.896 241 L HN 0.317 nan 8.230 nan 0.000 0.433 242 S N 0.032 115.739 115.700 0.011 0.000 2.348 242 S HA -0.226 4.244 4.470 -0.001 0.000 0.221 242 S C 1.849 176.463 174.600 0.022 0.000 1.033 242 S CA 1.662 59.885 58.200 0.038 0.000 1.010 242 S CB -0.130 63.097 63.200 0.046 0.000 0.891 242 S HN 0.465 nan 8.310 nan 0.000 0.442 243 E N 0.241 120.444 120.200 0.006 0.000 2.204 243 E HA -0.087 4.263 4.350 -0.001 0.000 0.194 243 E C 2.186 178.790 176.600 0.007 0.000 0.989 243 E CA 0.837 57.241 56.400 0.005 0.000 0.824 243 E CB -0.089 29.611 29.700 -0.001 0.000 0.756 243 E HN 0.656 nan 8.360 nan 0.000 0.477 244 Q N -0.720 119.082 119.800 0.003 0.000 2.444 244 Q HA 0.045 4.385 4.340 -0.001 0.000 0.206 244 Q C 0.984 176.998 176.000 0.023 0.000 0.948 244 Q CA 0.459 56.269 55.803 0.012 0.000 0.946 244 Q CB 0.761 29.506 28.738 0.011 0.000 1.027 244 Q HN 0.404 nan 8.270 nan 0.000 0.513 245 G N 0.005 108.821 108.800 0.028 0.000 2.157 245 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.248 245 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.248 245 G C 0.815 175.746 174.900 0.053 0.000 0.979 245 G CA 0.361 45.485 45.100 0.040 0.000 0.650 245 G HN 0.269 nan 8.290 nan 0.000 0.529 246 V N 0.969 120.911 119.914 0.046 0.000 2.358 246 V HA -0.115 4.005 4.120 -0.001 0.000 0.246 246 V C 2.925 179.065 176.094 0.075 0.000 1.047 246 V CA 2.253 64.583 62.300 0.050 0.000 1.035 246 V CB -0.505 31.336 31.823 0.030 0.000 0.658 246 V HN 0.501 nan 8.190 nan 0.000 0.452 247 L N -0.217 121.064 121.223 0.097 0.000 2.046 247 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 247 L C 2.396 179.404 176.870 0.231 0.000 1.077 247 L CA 1.593 56.544 54.840 0.185 0.000 0.747 247 L CB -0.842 41.348 42.059 0.219 0.000 0.896 247 L HN 0.349 nan 8.230 nan 0.000 0.432 248 D N 0.130 120.622 120.400 0.154 0.000 2.117 248 D HA -0.146 4.494 4.640 -0.001 0.000 0.197 248 D C 2.228 178.624 176.300 0.162 0.000 0.987 248 D CA 0.997 55.081 54.000 0.139 0.000 0.829 248 D CB -0.065 40.787 40.800 0.087 0.000 0.961 248 D HN 0.210 nan 8.370 nan 0.000 0.460 249 K N 0.593 121.073 120.400 0.134 0.000 2.057 249 K HA -0.059 4.261 4.320 -0.001 0.000 0.207 249 K C 2.409 179.111 176.600 0.170 0.000 1.049 249 K CA 0.394 56.754 56.287 0.122 0.000 0.931 249 K CB -0.422 32.126 32.500 0.079 0.000 0.714 249 K HN 0.252 nan 8.250 nan 0.000 0.440 250 L N 0.745 122.098 121.223 0.217 0.000 2.093 250 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 250 L C 2.560 179.818 176.870 0.647 0.000 1.085 250 L CA 1.030 56.072 54.840 0.336 0.000 0.755 250 L CB -0.381 41.728 42.059 0.084 0.000 0.904 250 L HN 0.089 nan 8.230 nan 0.000 0.435 251 K N 0.632 121.385 120.400 0.588 0.000 2.057 251 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 251 K C 1.869 178.742 176.600 0.455 0.000 1.049 251 K CA 1.466 58.014 56.287 0.434 0.000 0.931 251 K CB -0.092 32.474 32.500 0.109 0.000 0.714 251 K HN 0.178 nan 8.250 nan 0.000 0.440 252 N N 0.716 119.635 118.700 0.365 0.000 2.188 252 N HA -0.156 4.583 4.740 -0.001 0.000 0.184 252 N C 1.497 177.172 175.510 0.275 0.000 1.018 252 N CA 1.074 54.346 53.050 0.372 0.000 0.858 252 N CB -0.159 38.469 38.487 0.236 0.000 0.989 252 N HN 0.315 nan 8.380 nan 0.000 0.426 253 K N -0.228 120.268 120.400 0.161 0.000 2.026 253 K HA -0.118 4.201 4.320 -0.001 0.000 0.208 253 K C 1.350 177.837 176.600 -0.189 0.000 1.048 253 K CA 1.179 57.401 56.287 -0.108 0.000 0.929 253 K CB -0.106 32.218 32.500 -0.294 0.000 0.713 253 K HN 0.194 nan 8.250 nan 0.000 0.439 254 W N -1.131 120.334 121.300 0.275 0.000 3.077 254 W HA 0.087 4.746 4.660 -0.001 0.000 0.266 254 W C 1.802 178.314 176.519 -0.012 0.000 1.300 254 W CA -0.734 56.684 57.345 0.120 0.000 1.586 254 W CB 0.178 29.680 29.460 0.069 0.000 1.103 254 W HN 0.190 nan 8.180 nan 0.000 0.652 255 W N -2.128 119.206 121.300 0.057 0.000 2.780 255 W HA 0.036 4.695 4.660 -0.001 0.000 0.272 255 W C 1.313 177.632 176.519 -0.332 0.000 1.116 255 W CA 0.757 57.966 57.345 -0.227 0.000 1.600 255 W CB -0.725 28.284 29.460 -0.751 0.000 1.086 255 W HN -0.125 nan 8.180 nan 0.000 0.584 256 Y N 0.092 120.602 120.300 0.350 0.000 2.507 256 Y HA 0.057 4.607 4.550 -0.001 0.000 0.263 256 Y C 0.979 176.946 175.900 0.111 0.000 1.093 256 Y CA -0.106 58.112 58.100 0.197 0.000 1.285 256 Y CB -0.303 38.256 38.460 0.165 0.000 1.115 256 Y HN -0.365 nan 8.280 nan 0.000 0.533 262 G N 0.000 108.814 108.800 0.023 0.000 5.446 262 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 262 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 262 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925