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 3h6w_1_B DATA FIRST_RESID 1 DATA SEQUENCE GANKTVVVTT ILESPYVMMK KNHEMLEGNE RYEGYCVDLA AEIAKHCGFK DATA SEQUENCE YKLTIVGDGK YGARDADTKI WNGMVGELVY GKADIAIAPL TITLVREEVI DATA SEQUENCE DFSKPFMSLG ISIMIKKGTP IESAEDLSKQ TEIAYGTLDS GSTKEFFRRS DATA SEQUENCE KIAVFDKMWT YMRSAEPSVF VRTTAEGVAR VRKSKGKYAY LLESTMNEYI DATA SEQUENCE EQRKPcDTMK VGGNLDSKGY GIATPKGSSL GNAVNLAVLK LSEQGLLDKL DATA SEQUENCE KNKWWYDKGE cGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 A N 0.038 122.861 122.820 0.006 0.000 2.477 2 A HA 0.548 4.868 4.320 -0.000 0.000 0.246 2 A C 0.437 178.029 177.584 0.013 0.000 1.078 2 A CA -0.227 51.816 52.037 0.010 0.000 0.770 2 A CB -0.074 18.931 19.000 0.008 0.000 1.011 2 A HN 0.567 nan 8.150 nan 0.000 0.494 3 N N 1.115 119.827 118.700 0.021 0.000 2.454 3 N HA 0.242 4.981 4.740 -0.000 0.000 0.260 3 N C 0.058 175.584 175.510 0.027 0.000 1.218 3 N CA 0.512 53.581 53.050 0.031 0.000 0.904 3 N CB 0.506 39.021 38.487 0.047 0.000 1.065 3 N HN 0.734 nan 8.380 nan 0.000 0.462 4 K N -0.592 119.821 120.400 0.022 0.000 2.350 4 K HA 0.519 4.839 4.320 -0.000 0.000 0.241 4 K C -0.786 175.830 176.600 0.026 0.000 0.994 4 K CA -0.834 55.464 56.287 0.017 0.000 0.839 4 K CB 0.795 33.296 32.500 0.001 0.000 1.244 4 K HN 0.138 nan 8.250 nan 0.000 0.443 5 T N 1.634 116.205 114.554 0.028 0.000 2.834 5 T HA 0.143 4.493 4.350 -0.000 0.000 0.298 5 T C -0.179 174.533 174.700 0.021 0.000 0.966 5 T CA -0.578 61.552 62.100 0.050 0.000 1.141 5 T CB 0.522 69.412 68.868 0.037 0.000 0.905 5 T HN 0.345 nan 8.240 nan 0.000 0.535 6 V N 5.031 124.959 119.914 0.024 0.000 2.508 6 V HA 0.111 4.231 4.120 -0.000 0.000 0.281 6 V C 0.471 176.561 176.094 -0.006 0.000 1.041 6 V CA -0.483 61.755 62.300 -0.102 0.000 1.016 6 V CB 1.065 32.626 31.823 -0.438 0.000 0.984 6 V HN 0.649 nan 8.190 nan 0.000 0.478 7 V N 6.546 126.434 119.914 -0.043 0.000 2.385 7 V HA 0.226 4.346 4.120 -0.000 0.000 0.269 7 V C 0.104 176.183 176.094 -0.025 0.000 1.043 7 V CA -0.325 61.969 62.300 -0.010 0.000 0.906 7 V CB 1.372 33.182 31.823 -0.021 0.000 0.995 7 V HN 0.612 nan 8.190 nan 0.000 0.467 8 V N 4.456 124.384 119.914 0.022 0.000 2.350 8 V HA 0.288 4.408 4.120 -0.000 0.000 0.276 8 V C 0.550 176.625 176.094 -0.032 0.000 1.028 8 V CA -0.200 62.099 62.300 -0.000 0.000 0.860 8 V CB 1.582 33.443 31.823 0.062 0.000 0.990 8 V HN 0.903 nan 8.190 nan 0.000 0.453 9 T N 4.105 118.624 114.554 -0.058 0.000 2.856 9 T HA 0.537 4.887 4.350 -0.000 0.000 0.292 9 T C -0.097 174.544 174.700 -0.099 0.000 0.980 9 T CA 0.241 62.295 62.100 -0.077 0.000 1.091 9 T CB 1.051 69.876 68.868 -0.071 0.000 0.936 9 T HN 0.923 nan 8.240 nan 0.000 0.503 10 T N 3.504 117.976 114.554 -0.137 0.000 2.671 10 T HA 0.693 5.043 4.350 -0.000 0.000 0.300 10 T C -1.756 172.820 174.700 -0.207 0.000 1.238 10 T CA -0.666 61.335 62.100 -0.164 0.000 1.020 10 T CB 1.127 69.895 68.868 -0.166 0.000 1.503 10 T HN 0.671 nan 8.240 nan 0.000 0.497 11 I N 1.324 121.760 120.570 -0.222 0.000 2.722 11 I HA 0.520 4.690 4.170 -0.000 0.000 0.295 11 I C -1.172 174.843 176.117 -0.171 0.000 1.161 11 I CA -1.200 59.953 61.300 -0.245 0.000 1.032 11 I CB 1.731 39.472 38.000 -0.432 0.000 1.244 11 I HN 0.578 nan 8.210 nan 0.000 0.421 12 L N 6.169 127.315 121.223 -0.128 0.000 2.515 12 L HA 0.277 4.617 4.340 -0.000 0.000 0.281 12 L C -0.593 176.265 176.870 -0.020 0.000 1.131 12 L CA 0.434 55.235 54.840 -0.065 0.000 0.905 12 L CB -0.233 41.803 42.059 -0.038 0.000 1.246 12 L HN 0.486 nan 8.230 nan 0.000 0.463 13 E N 2.100 122.307 120.200 0.012 0.000 2.287 13 E HA 0.298 4.648 4.350 -0.000 0.000 0.274 13 E C -1.184 175.464 176.600 0.079 0.000 0.896 13 E CA -0.383 56.072 56.400 0.092 0.000 0.788 13 E CB 1.561 31.354 29.700 0.154 0.000 1.244 13 E HN 0.345 nan 8.360 nan 0.000 0.408 14 S N 5.530 121.229 115.700 -0.000 0.000 2.565 14 S HA 0.341 4.811 4.470 -0.000 0.000 0.274 14 S C -1.952 172.333 174.600 -0.525 0.000 1.309 14 S CA -0.993 57.057 58.200 -0.250 0.000 1.043 14 S CB 1.097 64.206 63.200 -0.151 0.000 0.939 14 S HN 0.505 nan 8.310 nan 0.000 0.504 15 P HA 0.209 nan 4.420 nan 0.000 0.254 15 P C -0.169 176.578 177.300 -0.922 0.000 1.620 15 P CA -0.074 62.320 63.100 -1.177 0.000 1.050 15 P CB -0.104 30.593 31.700 -1.672 0.000 1.539 16 Y N -0.009 120.049 120.300 -0.403 0.000 2.176 16 Y HA 0.028 4.577 4.550 -0.000 0.000 0.291 16 Y C 1.380 177.111 175.900 -0.281 0.000 1.122 16 Y CA 1.005 58.968 58.100 -0.229 0.000 1.128 16 Y CB -0.083 38.330 38.460 -0.080 0.000 1.005 16 Y HN -0.243 nan 8.280 nan 0.000 0.509 17 V N 1.199 121.063 119.914 -0.082 0.000 2.612 17 V HA 0.363 4.483 4.120 -0.000 0.000 0.301 17 V C -0.688 175.354 176.094 -0.087 0.000 1.059 17 V CA -0.981 61.248 62.300 -0.120 0.000 0.886 17 V CB 1.798 33.544 31.823 -0.128 0.000 1.007 17 V HN 0.074 nan 8.190 nan 0.000 0.426 18 M N 4.697 124.263 119.600 -0.057 0.000 2.501 18 M HA 0.630 5.110 4.480 -0.000 0.000 0.293 18 M C -0.918 175.420 176.300 0.062 0.000 1.192 18 M CA -0.799 54.495 55.300 -0.011 0.000 0.886 18 M CB 2.446 35.024 32.600 -0.037 0.000 1.710 18 M HN 0.364 nan 8.290 nan 0.000 0.457 19 M N 2.309 121.918 119.600 0.015 0.000 2.217 19 M HA 0.253 4.733 4.480 -0.000 0.000 0.352 19 M C -0.065 176.247 176.300 0.020 0.000 1.376 19 M CA 0.345 55.597 55.300 -0.079 0.000 1.107 19 M CB -0.393 31.980 32.600 -0.378 0.000 1.723 19 M HN 0.540 nan 8.290 nan 0.000 0.461 20 K N 1.802 122.226 120.400 0.040 0.000 2.336 20 K HA 0.057 4.377 4.320 -0.000 0.000 0.262 20 K C 0.345 177.029 176.600 0.139 0.000 0.992 20 K CA -0.136 56.205 56.287 0.089 0.000 0.927 20 K CB 0.595 33.133 32.500 0.065 0.000 0.956 20 K HN 0.474 nan 8.250 nan 0.000 0.495 21 K N 2.266 122.730 120.400 0.107 0.000 2.511 21 K HA -0.177 4.143 4.320 -0.000 0.000 0.280 21 K C -0.274 176.359 176.600 0.055 0.000 1.008 21 K CA 0.393 56.733 56.287 0.088 0.000 1.050 21 K CB 0.134 32.669 32.500 0.057 0.000 0.889 21 K HN 0.554 nan 8.250 nan 0.000 0.484 22 N N 2.178 120.878 118.700 -0.000 0.000 2.754 22 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 22 N C 0.191 175.631 175.510 -0.117 0.000 1.093 22 N CA 1.314 54.307 53.050 -0.095 0.000 0.699 22 N CB -1.558 36.899 38.487 -0.050 0.000 1.016 22 N HN 0.827 nan 8.380 nan 0.000 0.552 23 H N -1.325 117.719 119.070 -0.042 0.000 2.489 23 H HA 0.048 4.604 4.556 -0.000 0.000 0.293 23 H C 1.486 176.768 175.328 -0.077 0.000 1.066 23 H CA 1.415 57.414 56.048 -0.081 0.000 1.305 23 H CB -0.052 29.643 29.762 -0.112 0.000 1.386 23 H HN 0.417 nan 8.280 nan 0.000 0.551 24 E N 0.424 120.360 120.200 -0.440 0.000 2.265 24 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 24 E C 1.324 177.857 176.600 -0.111 0.000 0.996 24 E CA 1.244 57.503 56.400 -0.235 0.000 0.832 24 E CB -0.064 29.476 29.700 -0.267 0.000 0.756 24 E HN 0.660 nan 8.360 nan 0.000 0.491 25 M N 0.408 119.948 119.600 -0.100 0.000 2.495 25 M HA 0.136 4.616 4.480 -0.000 0.000 0.237 25 M C 0.231 176.505 176.300 -0.044 0.000 1.131 25 M CA 0.301 55.565 55.300 -0.060 0.000 1.032 25 M CB 0.399 32.968 32.600 -0.052 0.000 1.513 25 M HN -0.055 nan 8.290 nan 0.000 0.488 26 L N -0.090 121.106 121.223 -0.045 0.000 2.332 26 L HA 0.553 4.893 4.340 -0.000 0.000 0.269 26 L C -0.068 176.771 176.870 -0.051 0.000 1.016 26 L CA -0.817 53.996 54.840 -0.044 0.000 0.809 26 L CB 1.529 43.558 42.059 -0.050 0.000 1.280 26 L HN 0.065 nan 8.230 nan 0.000 0.447 27 E N -0.093 120.075 120.200 -0.054 0.000 2.340 27 E HA 0.516 4.865 4.350 -0.000 0.000 0.273 27 E C -0.183 176.386 176.600 -0.052 0.000 0.891 27 E CA -0.340 56.032 56.400 -0.046 0.000 0.757 27 E CB 2.425 32.108 29.700 -0.027 0.000 1.231 27 E HN 0.771 nan 8.360 nan 0.000 0.439 28 G N 2.712 111.493 108.800 -0.031 0.000 2.566 28 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.280 28 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.280 28 G C 0.569 175.486 174.900 0.027 0.000 1.225 28 G CA 0.451 45.555 45.100 0.007 0.000 0.966 28 G HN 0.594 nan 8.290 nan 0.000 0.560 29 N N 1.397 120.126 118.700 0.048 0.000 2.364 29 N HA -0.025 4.715 4.740 -0.000 0.000 0.183 29 N C 1.916 177.478 175.510 0.086 0.000 1.022 29 N CA 1.444 54.574 53.050 0.134 0.000 0.883 29 N CB -0.193 38.306 38.487 0.019 0.000 0.965 29 N HN 0.575 nan 8.380 nan 0.000 0.438 30 E N 0.631 120.826 120.200 -0.009 0.000 2.409 30 E HA -0.073 4.277 4.350 -0.000 0.000 0.198 30 E C 1.523 178.064 176.600 -0.099 0.000 1.024 30 E CA 0.315 56.700 56.400 -0.026 0.000 0.861 30 E CB -0.095 29.590 29.700 -0.026 0.000 0.788 30 E HN 0.444 nan 8.360 nan 0.000 0.521 31 R N -0.340 119.986 120.500 -0.291 0.000 2.237 31 R HA -0.040 4.300 4.340 -0.000 0.000 0.219 31 R C 0.129 176.125 176.300 -0.506 0.000 1.080 31 R CA 0.652 56.452 56.100 -0.500 0.000 0.995 31 R CB 0.071 29.840 30.300 -0.886 0.000 0.875 31 R HN 0.112 nan 8.270 nan 0.000 0.462 32 Y N 0.233 120.542 120.300 0.014 0.000 2.524 32 Y HA 0.312 4.861 4.550 -0.000 0.000 0.344 32 Y C 0.011 175.911 175.900 0.001 0.000 1.012 32 Y CA -1.580 56.513 58.100 -0.012 0.000 1.068 32 Y CB 1.461 39.906 38.460 -0.024 0.000 1.249 32 Y HN -0.020 nan 8.280 nan 0.000 0.468 33 E N 0.400 120.676 120.200 0.126 0.000 2.408 33 E HA 0.857 5.207 4.350 -0.000 0.000 0.275 33 E C -0.622 175.821 176.600 -0.262 0.000 0.935 33 E CA -1.215 55.211 56.400 0.044 0.000 0.775 33 E CB 2.792 32.599 29.700 0.178 0.000 1.277 33 E HN 0.900 nan 8.360 nan 0.000 0.455 34 G N 0.184 108.584 108.800 -0.667 0.000 2.369 34 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.295 34 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.295 34 G C -0.614 173.492 174.900 -1.323 0.000 1.298 34 G CA -0.305 43.860 45.100 -1.557 0.000 0.940 34 G HN 0.616 nan 8.290 nan 0.000 0.536 35 Y N -0.128 119.267 120.300 -1.508 0.000 2.165 35 Y HA -0.086 4.464 4.550 -0.000 0.000 0.286 35 Y C 2.906 178.685 175.900 -0.202 0.000 1.155 35 Y CA 3.085 60.790 58.100 -0.658 0.000 1.164 35 Y CB -0.350 37.965 38.460 -0.241 0.000 0.978 35 Y HN 0.529 nan 8.280 nan 0.000 0.513 36 C N -1.131 118.210 119.300 0.068 0.000 2.464 36 C HA -0.022 4.438 4.460 -0.000 0.000 0.278 36 C C 2.731 177.664 174.990 -0.094 0.000 1.375 36 C CA 0.655 59.698 59.018 0.041 0.000 1.761 36 C CB -1.031 26.791 27.740 0.137 0.000 1.944 36 C HN 0.491 nan 8.230 nan 0.000 0.509 37 V N 1.420 121.266 119.914 -0.114 0.000 2.295 37 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 37 V C 2.111 178.188 176.094 -0.029 0.000 1.049 37 V CA 2.231 64.506 62.300 -0.042 0.000 1.024 37 V CB -0.645 31.172 31.823 -0.010 0.000 0.648 37 V HN 0.447 nan 8.190 nan 0.000 0.447 38 D N -0.136 120.229 120.400 -0.058 0.000 2.117 38 D HA -0.132 4.507 4.640 -0.000 0.000 0.197 38 D C 1.943 178.170 176.300 -0.122 0.000 0.987 38 D CA 1.051 55.040 54.000 -0.019 0.000 0.829 38 D CB -0.320 40.532 40.800 0.085 0.000 0.961 38 D HN 0.337 nan 8.370 nan 0.000 0.460 39 L N 0.910 121.981 121.223 -0.254 0.000 2.046 39 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 39 L C 2.095 178.826 176.870 -0.232 0.000 1.077 39 L CA 1.629 56.292 54.840 -0.294 0.000 0.747 39 L CB -0.798 40.998 42.059 -0.438 0.000 0.896 39 L HN -0.028 nan 8.230 nan 0.000 0.432 40 A N -0.329 122.358 122.820 -0.221 0.000 1.883 40 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 40 A C 2.477 179.804 177.584 -0.428 0.000 1.186 40 A CA 2.052 53.899 52.037 -0.316 0.000 0.624 40 A CB -1.264 17.563 19.000 -0.288 0.000 0.822 40 A HN 0.583 nan 8.150 nan 0.000 0.444 41 A N -0.547 122.151 122.820 -0.203 0.000 1.908 41 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 41 A C 1.977 179.484 177.584 -0.127 0.000 1.181 41 A CA 1.729 53.718 52.037 -0.079 0.000 0.627 41 A CB -0.427 18.616 19.000 0.073 0.000 0.818 41 A HN 0.520 nan 8.150 nan 0.000 0.445 42 E N -0.168 119.971 120.200 -0.102 0.000 2.072 42 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 42 E C 2.080 178.668 176.600 -0.020 0.000 0.985 42 E CA 0.880 57.265 56.400 -0.024 0.000 0.801 42 E CB -0.343 29.360 29.700 0.005 0.000 0.750 42 E HN 0.549 nan 8.360 nan 0.000 0.452 43 I N 1.296 121.786 120.570 -0.133 0.000 2.179 43 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 43 I C 2.495 178.397 176.117 -0.358 0.000 1.088 43 I CA 1.112 62.326 61.300 -0.142 0.000 1.357 43 I CB -1.476 36.459 38.000 -0.110 0.000 1.051 43 I HN -0.050 nan 8.210 nan 0.000 0.409 44 A N 0.765 123.186 122.820 -0.665 0.000 1.902 44 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 44 A C 2.468 179.640 177.584 -0.686 0.000 1.181 44 A CA 2.021 53.294 52.037 -1.274 0.000 0.623 44 A CB -0.623 17.776 19.000 -1.002 0.000 0.818 44 A HN 0.421 nan 8.150 nan 0.000 0.443 45 K N -1.141 119.042 120.400 -0.363 0.000 2.032 45 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 45 K C 1.848 178.266 176.600 -0.304 0.000 1.048 45 K CA 2.038 58.156 56.287 -0.281 0.000 0.927 45 K CB -0.323 32.021 32.500 -0.259 0.000 0.712 45 K HN 0.659 nan 8.250 nan 0.000 0.441 46 H N -1.302 117.660 119.070 -0.179 0.000 2.462 46 H HA 0.011 4.567 4.556 -0.000 0.000 0.292 46 H C 1.799 177.069 175.328 -0.097 0.000 1.049 46 H CA 1.379 57.360 56.048 -0.112 0.000 1.334 46 H CB 0.217 29.929 29.762 -0.082 0.000 1.404 46 H HN 0.245 nan 8.280 nan 0.000 0.544 47 C N -0.732 118.530 119.300 -0.064 0.000 2.634 47 C HA 0.342 4.801 4.460 -0.000 0.000 0.268 47 C C 1.550 176.548 174.990 0.012 0.000 1.322 47 C CA 0.620 59.648 59.018 0.016 0.000 1.737 47 C CB -0.486 27.343 27.740 0.148 0.000 1.976 47 C HN 0.828 nan 8.230 nan 0.000 0.547 48 G N 1.798 110.522 108.800 -0.126 0.000 2.291 48 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.271 48 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.271 48 G C -0.375 174.560 174.900 0.059 0.000 1.099 48 G CA 0.376 45.445 45.100 -0.051 0.000 0.919 48 G HN 0.737 nan 8.290 nan 0.000 0.496 49 F N -1.612 118.363 119.950 0.042 0.000 2.588 49 F HA 0.871 5.398 4.527 -0.000 0.000 0.314 49 F C -0.095 175.784 175.800 0.131 0.000 1.069 49 F CA -2.354 55.685 58.000 0.065 0.000 0.931 49 F CB 1.285 40.316 39.000 0.052 0.000 1.260 49 F HN 0.029 nan 8.300 nan 0.000 0.465 50 K N 1.782 122.417 120.400 0.392 0.000 2.118 50 K HA 0.480 4.800 4.320 -0.000 0.000 0.267 50 K C -1.532 175.352 176.600 0.473 0.000 0.991 50 K CA -0.697 55.778 56.287 0.314 0.000 0.916 50 K CB 1.470 34.047 32.500 0.128 0.000 1.041 50 K HN 0.828 nan 8.250 nan 0.000 0.455 51 Y N -1.365 119.060 120.300 0.208 0.000 2.625 51 Y HA 0.504 5.054 4.550 -0.000 0.000 0.338 51 Y C -1.343 174.618 175.900 0.102 0.000 1.123 51 Y CA -1.428 56.784 58.100 0.187 0.000 1.046 51 Y CB 1.385 40.034 38.460 0.315 0.000 1.299 51 Y HN 0.386 nan 8.280 nan 0.000 0.464 52 K N 3.376 123.853 120.400 0.128 0.000 2.545 52 K HA 0.516 4.836 4.320 -0.000 0.000 0.252 52 K C -1.777 174.902 176.600 0.132 0.000 0.948 52 K CA -0.554 55.759 56.287 0.044 0.000 0.827 52 K CB 1.059 33.576 32.500 0.028 0.000 1.128 52 K HN 0.913 nan 8.250 nan 0.000 0.429 53 L N 3.613 124.922 121.223 0.144 0.000 2.410 53 L HA 0.248 4.588 4.340 -0.000 0.000 0.273 53 L C -0.211 176.661 176.870 0.004 0.000 1.152 53 L CA 0.070 54.955 54.840 0.075 0.000 0.855 53 L CB 1.116 43.193 42.059 0.030 0.000 1.129 53 L HN 0.679 nan 8.230 nan 0.000 0.463 54 T N 3.523 118.039 114.554 -0.064 0.000 2.881 54 T HA 0.466 4.816 4.350 -0.000 0.000 0.290 54 T C -0.178 174.445 174.700 -0.129 0.000 1.000 54 T CA -0.593 61.472 62.100 -0.057 0.000 0.978 54 T CB 1.848 70.705 68.868 -0.018 0.000 0.997 54 T HN 0.146 nan 8.240 nan 0.000 0.443 55 I N 2.898 123.393 120.570 -0.126 0.000 2.416 55 I HA 0.146 4.316 4.170 -0.000 0.000 0.288 55 I C 1.012 177.078 176.117 -0.085 0.000 1.051 55 I CA -0.735 60.481 61.300 -0.141 0.000 1.375 55 I CB 0.896 38.836 38.000 -0.099 0.000 1.407 55 I HN 0.432 nan 8.210 nan 0.000 0.516 56 V N 7.723 127.575 119.914 -0.103 0.000 2.644 56 V HA 0.012 4.132 4.120 -0.000 0.000 0.305 56 V C 1.626 177.692 176.094 -0.048 0.000 1.053 56 V CA 0.946 63.201 62.300 -0.075 0.000 1.186 56 V CB 1.039 32.800 31.823 -0.103 0.000 0.895 56 V HN 1.039 nan 8.190 nan 0.000 0.490 57 G N 4.834 113.619 108.800 -0.024 0.000 2.440 57 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 57 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 57 G C 0.903 175.799 174.900 -0.008 0.000 1.154 57 G CA 0.919 46.013 45.100 -0.010 0.000 0.767 57 G HN 1.002 nan 8.290 nan 0.000 0.552 58 D N -0.888 119.508 120.400 -0.006 0.000 2.339 58 D HA 0.227 4.867 4.640 -0.000 0.000 0.217 58 D C 1.673 177.970 176.300 -0.005 0.000 1.050 58 D CA 0.552 54.553 54.000 0.002 0.000 0.856 58 D CB -0.546 40.263 40.800 0.015 0.000 0.922 58 D HN 0.520 nan 8.370 nan 0.000 0.518 59 G N 0.166 108.947 108.800 -0.032 0.000 2.153 59 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.252 59 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.252 59 G C 0.058 174.916 174.900 -0.071 0.000 0.994 59 G CA 0.469 45.538 45.100 -0.051 0.000 0.698 59 G HN 0.511 nan 8.290 nan 0.000 0.521 60 K N -1.558 118.802 120.400 -0.067 0.000 2.281 60 K HA 0.637 4.957 4.320 -0.000 0.000 0.242 60 K C 0.620 177.156 176.600 -0.107 0.000 0.971 60 K CA -1.096 55.177 56.287 -0.024 0.000 0.834 60 K CB 1.238 33.779 32.500 0.068 0.000 1.181 60 K HN -0.011 nan 8.250 nan 0.000 0.435 61 Y N 0.603 120.938 120.300 0.058 0.000 2.114 61 Y HA 0.068 4.618 4.550 -0.000 0.000 0.284 61 Y C 1.175 177.138 175.900 0.105 0.000 1.119 61 Y CA 1.262 59.398 58.100 0.060 0.000 1.108 61 Y CB 0.359 38.853 38.460 0.057 0.000 0.995 61 Y HN 0.783 nan 8.280 nan 0.000 0.491 62 G N -0.942 108.047 108.800 0.314 0.000 2.220 62 G HA2 0.488 4.447 3.960 -0.000 0.000 0.232 62 G HA3 0.488 4.447 3.960 -0.000 0.000 0.232 62 G C -1.829 173.319 174.900 0.414 0.000 1.680 62 G CA -0.462 44.843 45.100 0.343 0.000 0.922 62 G HN 0.452 nan 8.290 nan 0.000 0.723 63 A N 2.174 125.181 122.820 0.312 0.000 2.556 63 A HA 0.935 5.255 4.320 -0.000 0.000 0.294 63 A C -0.188 177.196 177.584 -0.334 0.000 1.091 63 A CA -0.817 51.255 52.037 0.059 0.000 0.704 63 A CB 1.802 20.802 19.000 -0.000 0.000 1.300 63 A HN 1.066 nan 8.150 nan 0.000 0.406 64 R N 1.504 121.460 120.500 -0.908 0.000 2.221 64 R HA 0.200 4.540 4.340 -0.000 0.000 0.327 64 R C -0.818 175.195 176.300 -0.479 0.000 1.033 64 R CA -0.428 55.017 56.100 -1.091 0.000 0.887 64 R CB 0.547 29.954 30.300 -1.489 0.000 1.057 64 R HN 0.845 nan 8.270 nan 0.000 0.455 65 D N 3.512 123.725 120.400 -0.312 0.000 2.417 65 D HA -0.023 4.617 4.640 -0.000 0.000 0.250 65 D C 0.621 176.829 176.300 -0.154 0.000 1.166 65 D CA 0.240 54.138 54.000 -0.170 0.000 0.881 65 D CB 1.472 42.209 40.800 -0.105 0.000 1.164 65 D HN 0.711 nan 8.370 nan 0.000 0.467 66 A N 4.622 127.376 122.820 -0.110 0.000 1.969 66 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 66 A C 1.635 179.184 177.584 -0.059 0.000 1.169 66 A CA 1.148 53.135 52.037 -0.084 0.000 0.635 66 A CB 0.058 19.028 19.000 -0.051 0.000 0.810 66 A HN 0.662 nan 8.150 nan 0.000 0.445 67 D N -0.589 119.781 120.400 -0.050 0.000 2.146 67 D HA -0.089 4.550 4.640 -0.000 0.000 0.209 67 D C 2.199 178.477 176.300 -0.036 0.000 0.973 67 D CA 2.107 56.087 54.000 -0.034 0.000 0.860 67 D CB -0.689 40.097 40.800 -0.024 0.000 1.015 67 D HN 0.582 nan 8.370 nan 0.000 0.465 68 T N -1.133 113.394 114.554 -0.044 0.000 3.067 68 T HA -0.020 4.330 4.350 -0.000 0.000 0.261 68 T C 0.923 175.600 174.700 -0.037 0.000 1.110 68 T CA 0.210 62.289 62.100 -0.035 0.000 1.113 68 T CB 0.130 68.977 68.868 -0.034 0.000 0.917 68 T HN -0.109 nan 8.240 nan 0.000 0.499 69 K N 0.491 120.846 120.400 -0.075 0.000 3.130 69 K HA -0.141 4.179 4.320 -0.000 0.000 0.282 69 K C -0.149 176.396 176.600 -0.093 0.000 1.145 69 K CA 0.446 56.669 56.287 -0.107 0.000 0.831 69 K CB -2.674 29.798 32.500 -0.045 0.000 1.226 69 K HN 0.591 nan 8.250 nan 0.000 0.478 70 I N 0.341 120.872 120.570 -0.065 0.000 2.365 70 I HA 0.176 4.345 4.170 -0.000 0.000 0.291 70 I C 0.642 176.767 176.117 0.014 0.000 1.004 70 I CA -0.725 60.614 61.300 0.064 0.000 1.311 70 I CB 0.513 38.531 38.000 0.030 0.000 1.401 70 I HN -0.027 nan 8.210 nan 0.000 0.491 71 W N 6.524 127.966 121.300 0.238 0.000 2.287 71 W HA 0.161 4.822 4.660 0.000 0.000 0.313 71 W C 0.567 177.203 176.519 0.195 0.000 1.267 71 W CA -0.123 57.329 57.345 0.178 0.000 1.201 71 W CB 0.464 29.995 29.460 0.118 0.000 1.196 71 W HN 0.526 nan 8.180 nan 0.000 0.536 72 N N 1.905 120.801 118.700 0.326 0.000 2.725 72 N HA 0.766 5.506 4.740 -0.000 0.000 0.312 72 N C 0.637 176.284 175.510 0.228 0.000 1.295 72 N CA 0.122 53.306 53.050 0.224 0.000 0.914 72 N CB -0.151 38.407 38.487 0.118 0.000 1.177 72 N HN 0.676 nan 8.380 nan 0.000 0.601 73 G N -0.733 108.149 108.800 0.137 0.000 2.601 73 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.252 73 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.252 73 G C 0.677 175.614 174.900 0.063 0.000 1.294 73 G CA 0.511 45.663 45.100 0.088 0.000 0.912 73 G HN 0.655 nan 8.290 nan 0.000 0.574 74 M N -0.506 119.101 119.600 0.012 0.000 2.159 74 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 74 M C 2.786 179.074 176.300 -0.021 0.000 1.063 74 M CA 1.962 57.248 55.300 -0.023 0.000 1.110 74 M CB -0.495 32.069 32.600 -0.059 0.000 1.374 74 M HN 0.394 nan 8.290 nan 0.000 0.411 75 V N 0.183 120.103 119.914 0.010 0.000 2.287 75 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 75 V C 2.563 178.613 176.094 -0.074 0.000 1.053 75 V CA 2.233 64.477 62.300 -0.094 0.000 1.027 75 V CB -1.689 30.073 31.823 -0.103 0.000 0.646 75 V HN 0.628 nan 8.190 nan 0.000 0.447 76 G N -0.734 108.144 108.800 0.131 0.000 2.418 76 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 76 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 76 G C 1.460 176.484 174.900 0.206 0.000 1.158 76 G CA 0.791 46.055 45.100 0.274 0.000 0.771 76 G HN 0.567 nan 8.290 nan 0.000 0.545 77 E N -0.023 120.240 120.200 0.106 0.000 2.118 77 E HA -0.069 4.281 4.350 -0.000 0.000 0.195 77 E C 2.545 179.138 176.600 -0.010 0.000 0.992 77 E CA 0.553 56.989 56.400 0.061 0.000 0.804 77 E CB -0.153 29.557 29.700 0.017 0.000 0.741 77 E HN 0.423 nan 8.360 nan 0.000 0.458 78 L N 0.212 121.384 121.223 -0.087 0.000 2.072 78 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 78 L C 2.466 179.213 176.870 -0.204 0.000 1.079 78 L CA 0.554 55.303 54.840 -0.151 0.000 0.752 78 L CB -0.322 41.610 42.059 -0.211 0.000 0.906 78 L HN 0.021 nan 8.230 nan 0.000 0.436 79 V N -1.072 118.659 119.914 -0.306 0.000 2.407 79 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 79 V C 1.726 177.495 176.094 -0.542 0.000 1.055 79 V CA 1.724 63.721 62.300 -0.506 0.000 1.049 79 V CB -0.597 30.782 31.823 -0.740 0.000 0.662 79 V HN 0.373 nan 8.190 nan 0.000 0.455 80 Y N 0.087 120.373 120.300 -0.023 0.000 2.468 80 Y HA 0.478 5.028 4.550 -0.000 0.000 0.268 80 Y C 1.813 177.701 175.900 -0.020 0.000 1.177 80 Y CA 0.265 58.360 58.100 -0.007 0.000 1.265 80 Y CB 0.014 38.482 38.460 0.013 0.000 1.103 80 Y HN 0.291 nan 8.280 nan 0.000 0.522 81 G N 0.047 108.861 108.800 0.022 0.000 2.157 81 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.248 81 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.248 81 G C 1.272 176.176 174.900 0.007 0.000 0.979 81 G CA 0.385 45.485 45.100 -0.001 0.000 0.650 81 G HN 0.408 nan 8.290 nan 0.000 0.529 82 K N -0.060 120.357 120.400 0.027 0.000 2.296 82 K HA 0.462 4.782 4.320 -0.000 0.000 0.200 82 K C 1.122 177.717 176.600 -0.009 0.000 1.048 82 K CA 1.134 57.432 56.287 0.019 0.000 0.966 82 K CB 0.382 32.907 32.500 0.041 0.000 0.754 82 K HN 0.828 nan 8.250 nan 0.000 0.466 83 A N 0.758 123.560 122.820 -0.030 0.000 2.515 83 A HA 0.331 4.651 4.320 -0.000 0.000 0.296 83 A C -0.711 176.826 177.584 -0.079 0.000 1.094 83 A CA -0.757 51.249 52.037 -0.051 0.000 0.718 83 A CB 1.341 20.309 19.000 -0.054 0.000 1.307 83 A HN -0.070 nan 8.150 nan 0.000 0.408 84 D N -0.087 120.254 120.400 -0.098 0.000 2.355 84 D HA 0.219 4.859 4.640 -0.000 0.000 0.206 84 D C 0.034 176.242 176.300 -0.154 0.000 1.010 84 D CA 1.136 55.056 54.000 -0.132 0.000 0.875 84 D CB 0.785 41.488 40.800 -0.162 0.000 0.966 84 D HN 0.476 nan 8.370 nan 0.000 0.512 85 I N -0.329 120.158 120.570 -0.138 0.000 2.828 85 I HA 0.424 4.594 4.170 -0.000 0.000 0.295 85 I C -2.053 174.005 176.117 -0.098 0.000 1.459 85 I CA -0.814 60.408 61.300 -0.130 0.000 1.015 85 I CB 2.041 39.951 38.000 -0.149 0.000 1.345 85 I HN -0.197 nan 8.210 nan 0.000 0.449 86 A N 7.815 130.582 122.820 -0.088 0.000 2.303 86 A HA 0.805 5.125 4.320 -0.000 0.000 0.320 86 A C -1.016 176.555 177.584 -0.021 0.000 1.192 86 A CA -0.418 51.582 52.037 -0.061 0.000 0.821 86 A CB 0.644 19.605 19.000 -0.064 0.000 1.188 86 A HN 0.565 nan 8.150 nan 0.000 0.492 87 I N 2.572 123.123 120.570 -0.032 0.000 2.464 87 I HA 0.594 4.764 4.170 -0.000 0.000 0.277 87 I C 0.209 176.316 176.117 -0.017 0.000 1.040 87 I CA 0.084 61.365 61.300 -0.031 0.000 1.153 87 I CB 1.194 39.141 38.000 -0.088 0.000 1.274 87 I HN 0.792 nan 8.210 nan 0.000 0.469 88 A N 7.528 130.385 122.820 0.061 0.000 2.564 88 A HA 0.730 5.050 4.320 -0.000 0.000 0.291 88 A C -2.824 174.741 177.584 -0.032 0.000 1.102 88 A CA -0.990 51.046 52.037 -0.003 0.000 0.660 88 A CB 1.438 20.403 19.000 -0.058 0.000 1.283 88 A HN 0.331 nan 8.150 nan 0.000 0.430 89 P HA 0.289 nan 4.420 nan 0.000 0.230 89 P C -0.872 175.952 177.300 -0.793 0.000 1.791 89 P CA 0.193 62.516 63.100 -1.296 0.000 1.020 89 P CB -0.336 30.244 31.700 -1.867 0.000 1.977 90 L N 2.414 123.499 121.223 -0.230 0.000 2.262 90 L HA 0.347 4.687 4.340 -0.000 0.000 0.288 90 L C 0.049 177.032 176.870 0.188 0.000 1.035 90 L CA 0.029 54.944 54.840 0.125 0.000 0.820 90 L CB 0.902 43.131 42.059 0.283 0.000 1.204 90 L HN -0.033 nan 8.230 nan 0.000 0.424 91 T N 6.286 120.921 114.554 0.135 0.000 2.870 91 T HA 0.330 4.680 4.350 -0.000 0.000 0.300 91 T C 0.545 175.074 174.700 -0.284 0.000 0.989 91 T CA 0.030 62.144 62.100 0.022 0.000 1.139 91 T CB 0.030 68.887 68.868 -0.018 0.000 0.920 91 T HN 0.407 nan 8.240 nan 0.000 0.537 92 I N 4.348 124.563 120.570 -0.591 0.000 2.517 92 I HA 0.206 4.376 4.170 -0.000 0.000 0.285 92 I C 1.105 176.895 176.117 -0.546 0.000 1.106 92 I CA 0.102 60.722 61.300 -1.133 0.000 1.402 92 I CB 0.108 37.600 38.000 -0.846 0.000 1.399 92 I HN 0.703 nan 8.210 nan 0.000 0.535 93 T N 2.931 117.250 114.554 -0.392 0.000 2.903 93 T HA 0.327 4.677 4.350 -0.000 0.000 0.299 93 T C 0.426 175.121 174.700 -0.008 0.000 1.093 93 T CA -0.890 61.143 62.100 -0.113 0.000 1.002 93 T CB 1.753 70.618 68.868 -0.005 0.000 1.127 93 T HN 0.357 nan 8.240 nan 0.000 0.488 94 L N 2.906 124.132 121.223 0.006 0.000 2.012 94 L HA -0.028 4.312 4.340 -0.000 0.000 0.210 94 L C 2.767 179.689 176.870 0.087 0.000 1.073 94 L CA 2.621 57.483 54.840 0.037 0.000 0.748 94 L CB -0.848 41.222 42.059 0.018 0.000 0.891 94 L HN 0.809 nan 8.230 nan 0.000 0.431 95 V N -2.612 117.377 119.914 0.124 0.000 2.407 95 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 95 V C 2.556 178.795 176.094 0.241 0.000 1.055 95 V CA 1.865 64.295 62.300 0.216 0.000 1.049 95 V CB -1.085 30.902 31.823 0.273 0.000 0.662 95 V HN 0.444 nan 8.190 nan 0.000 0.455 96 R N 0.327 120.937 120.500 0.184 0.000 2.092 96 R HA -0.076 4.263 4.340 -0.000 0.000 0.231 96 R C 2.410 178.704 176.300 -0.010 0.000 1.119 96 R CA 1.589 57.682 56.100 -0.011 0.000 0.970 96 R CB -0.309 30.116 30.300 0.209 0.000 0.864 96 R HN 0.652 nan 8.270 nan 0.000 0.440 97 E N 0.527 120.817 120.200 0.150 0.000 2.418 97 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 97 E C 1.233 177.837 176.600 0.008 0.000 1.026 97 E CA 0.524 56.996 56.400 0.119 0.000 0.862 97 E CB 0.262 30.069 29.700 0.179 0.000 0.799 97 E HN 0.176 nan 8.360 nan 0.000 0.518 98 E N -0.705 119.499 120.200 0.006 0.000 2.085 98 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 98 E C 1.867 178.423 176.600 -0.073 0.000 0.994 98 E CA 1.678 58.077 56.400 -0.000 0.000 0.801 98 E CB 0.226 29.969 29.700 0.071 0.000 0.743 98 E HN 0.334 nan 8.360 nan 0.000 0.453 99 V N -2.052 117.746 119.914 -0.193 0.000 3.635 99 V HA 0.327 4.447 4.120 -0.000 0.000 0.266 99 V C 0.808 176.692 176.094 -0.350 0.000 1.316 99 V CA -0.005 62.115 62.300 -0.299 0.000 1.060 99 V CB -0.429 31.097 31.823 -0.494 0.000 0.820 99 V HN 0.174 nan 8.190 nan 0.000 0.447 100 I N -2.781 117.573 120.570 -0.361 0.000 3.074 100 I HA 0.737 4.907 4.170 -0.000 0.000 0.310 100 I C -1.535 174.385 176.117 -0.328 0.000 1.153 100 I CA -0.813 60.257 61.300 -0.384 0.000 0.993 100 I CB 2.269 39.948 38.000 -0.534 0.000 1.237 100 I HN -0.199 nan 8.210 nan 0.000 0.443 101 D N 2.289 122.500 120.400 -0.314 0.000 2.193 101 D HA 0.525 5.165 4.640 -0.000 0.000 0.249 101 D C -1.231 174.875 176.300 -0.324 0.000 1.034 101 D CA 0.310 54.190 54.000 -0.200 0.000 0.902 101 D CB 1.775 42.507 40.800 -0.114 0.000 1.182 101 D HN 0.305 nan 8.370 nan 0.000 0.436 102 F N 0.361 120.293 119.950 -0.029 0.000 2.508 102 F HA 0.228 4.754 4.527 -0.000 0.000 0.325 102 F C 1.149 176.960 175.800 0.017 0.000 1.090 102 F CA -0.868 57.132 58.000 -0.000 0.000 0.945 102 F CB 1.463 40.462 39.000 -0.001 0.000 1.156 102 F HN 0.138 nan 8.300 nan 0.000 0.463 103 S N 1.801 117.654 115.700 0.255 0.000 2.596 103 S HA 0.292 4.762 4.470 -0.000 0.000 0.260 103 S C -0.085 174.617 174.600 0.169 0.000 1.336 103 S CA -0.930 57.380 58.200 0.184 0.000 0.993 103 S CB 0.417 63.732 63.200 0.191 0.000 0.923 103 S HN 0.588 nan 8.310 nan 0.000 0.567 104 K N 1.814 122.282 120.400 0.114 0.000 2.494 104 K HA 0.139 4.459 4.320 -0.000 0.000 0.273 104 K C -2.187 174.471 176.600 0.097 0.000 0.970 104 K CA -0.927 55.405 56.287 0.075 0.000 0.963 104 K CB -0.214 32.319 32.500 0.055 0.000 0.913 104 K HN 0.545 nan 8.250 nan 0.000 0.502 105 P HA -0.037 nan 4.420 nan 0.000 0.271 105 P C -0.330 176.993 177.300 0.039 0.000 1.216 105 P CA 0.053 63.122 63.100 -0.051 0.000 0.776 105 P CB 0.317 31.920 31.700 -0.162 0.000 0.881 106 F N 0.566 120.576 119.950 0.101 0.000 2.721 106 F HA 0.526 5.053 4.527 -0.000 0.000 0.301 106 F C 0.532 176.413 175.800 0.135 0.000 1.096 106 F CA -0.405 57.677 58.000 0.137 0.000 1.308 106 F CB 0.266 39.391 39.000 0.208 0.000 1.086 106 F HN 0.123 nan 8.300 nan 0.000 0.587 107 M N 0.372 119.797 119.600 -0.292 0.000 2.471 107 M HA 0.476 4.956 4.480 -0.000 0.000 0.284 107 M C -1.549 174.493 176.300 -0.430 0.000 1.203 107 M CA -0.334 54.825 55.300 -0.235 0.000 0.915 107 M CB 2.162 34.692 32.600 -0.117 0.000 1.734 107 M HN -0.094 nan 8.290 nan 0.000 0.485 108 S N 4.470 119.956 115.700 -0.357 0.000 2.651 108 S HA 0.918 5.387 4.470 -0.000 0.000 0.291 108 S C -1.150 173.181 174.600 -0.449 0.000 1.141 108 S CA -0.824 57.144 58.200 -0.386 0.000 1.027 108 S CB 1.640 64.692 63.200 -0.246 0.000 1.043 108 S HN 0.614 nan 8.310 nan 0.000 0.530 109 L N -1.045 119.908 121.223 -0.450 0.000 2.838 109 L HA 0.989 5.329 4.340 -0.000 0.000 0.266 109 L C -0.678 176.010 176.870 -0.305 0.000 1.040 109 L CA -0.639 53.971 54.840 -0.384 0.000 0.906 109 L CB 1.122 42.869 42.059 -0.521 0.000 1.501 109 L HN 0.802 nan 8.230 nan 0.000 0.407 110 G N 0.462 109.117 108.800 -0.242 0.000 2.690 110 G HA2 0.625 4.585 3.960 -0.000 0.000 0.293 110 G HA3 0.625 4.585 3.960 -0.000 0.000 0.293 110 G C -1.033 173.721 174.900 -0.244 0.000 1.399 110 G CA -0.878 44.069 45.100 -0.255 0.000 0.890 110 G HN 0.673 nan 8.290 nan 0.000 0.485 111 I N 1.460 121.825 120.570 -0.342 0.000 2.752 111 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 111 I C 0.914 176.904 176.117 -0.211 0.000 1.188 111 I CA 0.559 61.667 61.300 -0.319 0.000 1.427 111 I CB 1.109 38.778 38.000 -0.552 0.000 1.365 111 I HN 0.622 nan 8.210 nan 0.000 0.585 112 S N 6.158 121.782 115.700 -0.128 0.000 2.671 112 S HA 0.701 5.171 4.470 -0.000 0.000 0.277 112 S C -0.903 173.667 174.600 -0.050 0.000 1.165 112 S CA -0.976 57.181 58.200 -0.071 0.000 0.822 112 S CB 1.658 64.834 63.200 -0.041 0.000 1.150 112 S HN 0.397 nan 8.310 nan 0.000 0.479 113 I N 1.568 122.123 120.570 -0.026 0.000 2.404 113 I HA 0.446 4.616 4.170 -0.000 0.000 0.293 113 I C -0.341 175.784 176.117 0.014 0.000 0.992 113 I CA -0.579 60.706 61.300 -0.025 0.000 1.149 113 I CB 1.852 39.829 38.000 -0.038 0.000 1.315 113 I HN 0.690 nan 8.210 nan 0.000 0.446 114 M N 8.270 127.898 119.600 0.047 0.000 2.268 114 M HA 0.642 5.122 4.480 -0.000 0.000 0.344 114 M C -1.176 175.173 176.300 0.081 0.000 1.106 114 M CA -0.547 54.809 55.300 0.093 0.000 1.010 114 M CB 1.433 34.142 32.600 0.181 0.000 1.649 114 M HN 0.621 nan 8.290 nan 0.000 0.443 115 I N 0.970 121.579 120.570 0.065 0.000 2.785 115 I HA 0.622 4.792 4.170 -0.000 0.000 0.302 115 I C -0.918 175.239 176.117 0.066 0.000 1.069 115 I CA -1.199 60.135 61.300 0.057 0.000 1.045 115 I CB 1.805 39.824 38.000 0.030 0.000 1.236 115 I HN 0.617 nan 8.210 nan 0.000 0.429 116 K N 3.378 123.819 120.400 0.068 0.000 2.401 116 K HA 0.178 4.498 4.320 -0.000 0.000 0.278 116 K C -0.400 176.225 176.600 0.042 0.000 1.018 116 K CA 0.027 56.349 56.287 0.057 0.000 0.981 116 K CB 0.557 33.093 32.500 0.060 0.000 0.933 116 K HN 0.561 nan 8.250 nan 0.000 0.477 117 K N 2.304 122.725 120.400 0.035 0.000 2.511 117 K HA 0.014 4.334 4.320 -0.000 0.000 0.280 117 K C 0.859 177.473 176.600 0.024 0.000 1.008 117 K CA 1.124 57.427 56.287 0.027 0.000 1.050 117 K CB 0.198 32.712 32.500 0.023 0.000 0.889 117 K HN 0.924 nan 8.250 nan 0.000 0.484 118 G N 2.086 110.898 108.800 0.020 0.000 2.213 118 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.236 118 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.236 118 G C 0.256 175.166 174.900 0.017 0.000 0.991 118 G CA 0.018 45.129 45.100 0.018 0.000 0.629 118 G HN 0.588 nan 8.290 nan 0.000 0.517 119 T N 4.121 118.688 114.554 0.021 0.000 2.871 119 T HA 0.417 4.766 4.350 -0.000 0.000 0.296 119 T C -1.562 173.144 174.700 0.010 0.000 0.998 119 T CA 0.526 62.637 62.100 0.019 0.000 1.162 119 T CB 1.388 70.270 68.868 0.024 0.000 0.947 119 T HN 0.245 nan 8.240 nan 0.000 0.536 120 P HA 0.313 nan 4.420 nan 0.000 0.230 120 P C -0.904 176.392 177.300 -0.007 0.000 1.791 120 P CA -0.087 63.014 63.100 0.001 0.000 1.020 120 P CB -0.257 31.445 31.700 0.003 0.000 1.977 121 I N 1.271 121.835 120.570 -0.010 0.000 2.571 121 I HA 0.215 4.384 4.170 -0.000 0.000 0.289 121 I C 0.846 176.952 176.117 -0.017 0.000 1.115 121 I CA -0.522 60.764 61.300 -0.023 0.000 1.045 121 I CB 2.463 40.438 38.000 -0.040 0.000 1.238 121 I HN 0.060 nan 8.210 nan 0.000 0.424 122 E N 2.752 122.942 120.200 -0.017 0.000 2.490 122 E HA 0.134 4.484 4.350 -0.000 0.000 0.209 122 E C 0.031 176.627 176.600 -0.007 0.000 0.971 122 E CA 0.095 56.490 56.400 -0.009 0.000 0.988 122 E CB 1.042 30.740 29.700 -0.004 0.000 1.029 122 E HN 0.695 nan 8.360 nan 0.000 0.496 123 S N -1.493 114.198 115.700 -0.016 0.000 2.587 123 S HA 0.549 5.019 4.470 -0.000 0.000 0.269 123 S C 0.550 175.142 174.600 -0.012 0.000 1.154 123 S CA -0.360 57.840 58.200 0.000 0.000 0.824 123 S CB 1.238 64.445 63.200 0.012 0.000 1.118 123 S HN -0.035 nan 8.310 nan 0.000 0.462 124 A N 0.815 123.662 122.820 0.045 0.000 1.933 124 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 124 A C 1.933 179.543 177.584 0.044 0.000 1.175 124 A CA 2.007 54.089 52.037 0.076 0.000 0.628 124 A CB -1.235 17.964 19.000 0.330 0.000 0.814 124 A HN 0.991 nan 8.150 nan 0.000 0.444 125 E N -0.156 120.073 120.200 0.049 0.000 2.085 125 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 125 E C 1.368 177.957 176.600 -0.018 0.000 0.994 125 E CA 1.477 57.885 56.400 0.013 0.000 0.801 125 E CB -0.128 29.573 29.700 0.001 0.000 0.743 125 E HN 0.535 nan 8.360 nan 0.000 0.453 126 D N 0.393 120.775 120.400 -0.031 0.000 2.104 126 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 126 D C 2.070 178.320 176.300 -0.082 0.000 0.994 126 D CA 0.959 54.931 54.000 -0.046 0.000 0.830 126 D CB -0.309 40.465 40.800 -0.043 0.000 0.959 126 D HN 0.242 nan 8.370 nan 0.000 0.452 127 L N 0.856 121.983 121.223 -0.159 0.000 2.042 127 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 127 L C 2.484 179.238 176.870 -0.192 0.000 1.076 127 L CA 1.552 56.206 54.840 -0.310 0.000 0.749 127 L CB -0.563 41.044 42.059 -0.753 0.000 0.893 127 L HN 0.101 nan 8.230 nan 0.000 0.432 128 S N -0.831 114.805 115.700 -0.107 0.000 2.474 128 S HA -0.142 4.328 4.470 -0.000 0.000 0.235 128 S C 1.598 176.211 174.600 0.021 0.000 0.997 128 S CA 0.707 58.920 58.200 0.023 0.000 0.949 128 S CB -0.193 63.050 63.200 0.072 0.000 0.766 128 S HN 0.402 nan 8.310 nan 0.000 0.517 129 K N 0.950 121.345 120.400 -0.008 0.000 2.437 129 K HA 0.209 4.529 4.320 -0.000 0.000 0.205 129 K C -0.044 176.548 176.600 -0.014 0.000 1.026 129 K CA -0.162 56.122 56.287 -0.006 0.000 1.153 129 K CB 0.402 32.898 32.500 -0.007 0.000 0.863 129 K HN 0.677 nan 8.250 nan 0.000 0.502 130 Q N -1.784 118.002 119.800 -0.023 0.000 2.565 130 Q HA 0.274 4.614 4.340 -0.000 0.000 0.294 130 Q C 0.218 176.185 176.000 -0.056 0.000 1.005 130 Q CA -0.897 54.888 55.803 -0.029 0.000 0.771 130 Q CB 1.204 29.927 28.738 -0.023 0.000 1.486 130 Q HN -0.023 nan 8.270 nan 0.000 0.422 131 T N -3.973 110.547 114.554 -0.056 0.000 3.016 131 T HA 0.150 4.500 4.350 -0.000 0.000 0.271 131 T C 1.039 175.709 174.700 -0.050 0.000 0.968 131 T CA 0.508 62.553 62.100 -0.092 0.000 0.891 131 T CB 0.148 68.979 68.868 -0.061 0.000 1.149 131 T HN 0.550 nan 8.240 nan 0.000 0.524 132 E N 2.072 122.261 120.200 -0.019 0.000 2.077 132 E HA 0.062 4.412 4.350 -0.000 0.000 0.193 132 E C 0.225 176.837 176.600 0.020 0.000 0.989 132 E CA 0.817 57.219 56.400 0.003 0.000 0.800 132 E CB -0.445 29.259 29.700 0.007 0.000 0.746 132 E HN 0.706 nan 8.360 nan 0.000 0.452 133 I N 1.529 122.113 120.570 0.023 0.000 2.312 133 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 133 I C 0.137 176.304 176.117 0.083 0.000 1.031 133 I CA -0.644 60.692 61.300 0.060 0.000 1.293 133 I CB 1.280 39.310 38.000 0.050 0.000 1.403 133 I HN 0.100 nan 8.210 nan 0.000 0.484 134 A N 7.088 129.976 122.820 0.113 0.000 2.332 134 A HA 0.644 4.964 4.320 -0.000 0.000 0.258 134 A C -0.818 176.823 177.584 0.095 0.000 1.087 134 A CA 0.079 52.191 52.037 0.125 0.000 0.802 134 A CB 0.338 19.492 19.000 0.257 0.000 1.042 134 A HN 0.717 nan 8.150 nan 0.000 0.489 135 Y N -2.409 117.901 120.300 0.017 0.000 2.609 135 Y HA 0.756 5.306 4.550 0.000 0.000 0.336 135 Y C 0.015 175.852 175.900 -0.105 0.000 1.129 135 Y CA -0.529 57.394 58.100 -0.296 0.000 1.040 135 Y CB 0.673 38.997 38.460 -0.227 0.000 1.310 135 Y HN 1.175 nan 8.280 nan 0.000 0.460 136 G N -0.097 108.702 108.800 -0.002 0.000 2.650 136 G HA2 0.643 4.603 3.960 -0.000 0.000 0.310 136 G HA3 0.643 4.603 3.960 -0.000 0.000 0.310 136 G C -1.231 173.804 174.900 0.225 0.000 1.270 136 G CA -0.323 44.837 45.100 0.100 0.000 0.810 136 G HN 1.330 nan 8.290 nan 0.000 0.493 137 T N -2.789 112.018 114.554 0.422 0.000 2.754 137 T HA 0.633 4.983 4.350 -0.000 0.000 0.296 137 T C -1.289 173.739 174.700 0.547 0.000 1.205 137 T CA -0.609 61.678 62.100 0.312 0.000 1.009 137 T CB 1.545 70.595 68.868 0.302 0.000 1.368 137 T HN 1.059 nan 8.240 nan 0.000 0.509 138 L N 2.076 123.521 121.223 0.369 0.000 2.367 138 L HA 0.421 4.761 4.340 -0.000 0.000 0.275 138 L C -0.245 176.764 176.870 0.233 0.000 1.129 138 L CA 0.122 55.175 54.840 0.355 0.000 0.839 138 L CB -0.041 42.188 42.059 0.282 0.000 1.133 138 L HN 0.636 nan 8.230 nan 0.000 0.453 139 D N 2.919 123.441 120.400 0.203 0.000 2.423 139 D HA 0.075 4.714 4.640 -0.000 0.000 0.238 139 D C 0.633 176.996 176.300 0.104 0.000 1.142 139 D CA 0.772 54.823 54.000 0.084 0.000 0.884 139 D CB 0.727 41.584 40.800 0.095 0.000 1.199 139 D HN 0.706 nan 8.370 nan 0.000 0.438 140 S N -0.511 115.222 115.700 0.055 0.000 3.635 140 S HA -0.094 4.376 4.470 -0.000 0.000 0.328 140 S C 0.425 175.116 174.600 0.150 0.000 1.135 140 S CA 0.705 58.961 58.200 0.094 0.000 0.942 140 S CB -1.383 61.888 63.200 0.119 0.000 0.930 140 S HN 0.794 nan 8.310 nan 0.000 0.512 141 G N 0.542 109.403 108.800 0.101 0.000 2.818 141 G HA2 0.652 4.612 3.960 -0.000 0.000 0.286 141 G HA3 0.652 4.612 3.960 -0.000 0.000 0.286 141 G C 0.605 175.523 174.900 0.031 0.000 1.364 141 G CA 0.082 45.222 45.100 0.066 0.000 0.938 141 G HN 0.654 nan 8.290 nan 0.000 0.490 142 S N -1.189 114.504 115.700 -0.012 0.000 2.406 142 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 142 S C 2.026 176.628 174.600 0.003 0.000 1.020 142 S CA 2.030 60.227 58.200 -0.006 0.000 0.965 142 S CB -0.469 62.707 63.200 -0.040 0.000 0.798 142 S HN 0.460 nan 8.310 nan 0.000 0.488 143 T N 2.223 116.774 114.554 -0.004 0.000 2.777 143 T HA -0.028 4.322 4.350 -0.000 0.000 0.266 143 T C 1.748 176.589 174.700 0.236 0.000 1.040 143 T CA 1.580 63.717 62.100 0.063 0.000 1.141 143 T CB -0.287 68.604 68.868 0.038 0.000 0.868 143 T HN 0.540 nan 8.240 nan 0.000 0.444 144 K N 0.802 121.300 120.400 0.164 0.000 2.057 144 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 144 K C 2.358 178.937 176.600 -0.035 0.000 1.049 144 K CA 1.525 57.899 56.287 0.145 0.000 0.931 144 K CB -0.053 32.461 32.500 0.024 0.000 0.714 144 K HN 0.173 nan 8.250 nan 0.000 0.440 145 E N 0.161 120.328 120.200 -0.055 0.000 2.110 145 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 145 E C 1.646 178.153 176.600 -0.155 0.000 0.988 145 E CA 1.209 57.526 56.400 -0.140 0.000 0.804 145 E CB -0.369 29.296 29.700 -0.058 0.000 0.745 145 E HN 0.377 nan 8.360 nan 0.000 0.458 146 F N -0.274 119.544 119.950 -0.220 0.000 2.095 146 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 146 F C 1.636 177.188 175.800 -0.413 0.000 1.104 146 F CA 1.708 59.510 58.000 -0.330 0.000 1.232 146 F CB -0.370 38.373 39.000 -0.428 0.000 0.987 146 F HN 0.064 nan 8.300 nan 0.000 0.475 147 F N 0.433 120.303 119.950 -0.132 0.000 2.206 147 F HA -0.032 4.495 4.527 -0.000 0.000 0.298 147 F C 2.674 178.119 175.800 -0.592 0.000 1.090 147 F CA 1.616 59.511 58.000 -0.175 0.000 1.323 147 F CB -0.848 38.269 39.000 0.195 0.000 1.028 147 F HN -0.139 nan 8.300 nan 0.000 0.492 148 R N 0.301 120.216 120.500 -0.974 0.000 2.105 148 R HA -0.125 4.215 4.340 -0.000 0.000 0.239 148 R C 1.804 177.682 176.300 -0.703 0.000 1.135 148 R CA 1.311 56.454 56.100 -1.594 0.000 0.967 148 R CB 0.038 29.583 30.300 -1.257 0.000 0.861 148 R HN 0.015 nan 8.270 nan 0.000 0.442 149 R N -0.074 120.142 120.500 -0.474 0.000 2.312 149 R HA 0.146 4.486 4.340 -0.000 0.000 0.205 149 R C 0.541 176.671 176.300 -0.283 0.000 0.904 149 R CA 0.100 56.017 56.100 -0.305 0.000 1.052 149 R CB 0.105 30.256 30.300 -0.249 0.000 1.014 149 R HN 0.033 nan 8.270 nan 0.000 0.503 150 S N 1.144 116.629 115.700 -0.360 0.000 2.549 150 S HA 0.097 4.567 4.470 -0.000 0.000 0.283 150 S C 0.712 175.242 174.600 -0.117 0.000 1.320 150 S CA -0.042 57.967 58.200 -0.320 0.000 1.058 150 S CB 0.743 63.722 63.200 -0.369 0.000 0.882 150 S HN 0.108 nan 8.310 nan 0.000 0.498 151 K N 3.483 123.826 120.400 -0.095 0.000 2.399 151 K HA 0.301 4.621 4.320 -0.000 0.000 0.204 151 K C -0.346 176.229 176.600 -0.040 0.000 1.023 151 K CA -0.200 56.061 56.287 -0.043 0.000 1.127 151 K CB 0.274 32.747 32.500 -0.045 0.000 0.856 151 K HN 0.526 nan 8.250 nan 0.000 0.514 152 I N 1.184 121.723 120.570 -0.052 0.000 2.441 152 I HA 0.057 4.227 4.170 -0.000 0.000 0.287 152 I C 1.556 177.606 176.117 -0.113 0.000 1.049 152 I CA 0.104 61.325 61.300 -0.131 0.000 1.381 152 I CB 1.076 38.903 38.000 -0.288 0.000 1.409 152 I HN 0.126 nan 8.210 nan 0.000 0.523 153 A N 6.566 129.319 122.820 -0.110 0.000 1.883 153 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 153 A C 2.167 179.744 177.584 -0.012 0.000 1.186 153 A CA 1.632 53.646 52.037 -0.038 0.000 0.624 153 A CB -0.529 18.448 19.000 -0.037 0.000 0.822 153 A HN 0.592 nan 8.150 nan 0.000 0.444 154 V N -0.847 118.997 119.914 -0.117 0.000 2.343 154 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 154 V C 2.345 178.567 176.094 0.213 0.000 1.051 154 V CA 2.070 64.350 62.300 -0.033 0.000 1.036 154 V CB -0.994 30.730 31.823 -0.165 0.000 0.654 154 V HN 0.563 nan 8.190 nan 0.000 0.451 155 F N 0.144 120.221 119.950 0.212 0.000 2.259 155 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 155 F C 2.356 178.396 175.800 0.399 0.000 1.088 155 F CA 0.895 59.117 58.000 0.370 0.000 1.358 155 F CB -1.043 38.054 39.000 0.161 0.000 1.040 155 F HN 0.257 nan 8.300 nan 0.000 0.505 156 D N 0.768 121.406 120.400 0.397 0.000 2.117 156 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 156 D C 1.953 178.459 176.300 0.344 0.000 0.987 156 D CA 1.121 55.330 54.000 0.348 0.000 0.829 156 D CB 0.092 41.012 40.800 0.200 0.000 0.961 156 D HN 0.249 nan 8.370 nan 0.000 0.460 157 K N -0.322 120.243 120.400 0.275 0.000 2.057 157 K HA -0.094 4.225 4.320 -0.000 0.000 0.207 157 K C 2.443 179.235 176.600 0.319 0.000 1.049 157 K CA 0.978 57.407 56.287 0.236 0.000 0.931 157 K CB -0.058 32.544 32.500 0.170 0.000 0.714 157 K HN 0.224 nan 8.250 nan 0.000 0.440 158 M N -0.323 119.529 119.600 0.421 0.000 2.117 158 M HA -0.203 4.277 4.480 -0.000 0.000 0.262 158 M C 2.120 178.704 176.300 0.474 0.000 1.065 158 M CA 1.521 57.131 55.300 0.516 0.000 1.114 158 M CB -0.370 32.521 32.600 0.485 0.000 1.361 158 M HN 0.412 nan 8.290 nan 0.000 0.408 159 W N 1.182 122.672 121.300 0.317 0.000 2.358 159 W HA -0.193 4.467 4.660 0.000 0.000 0.303 159 W C 1.697 178.320 176.519 0.173 0.000 1.208 159 W CA 1.829 59.328 57.345 0.257 0.000 1.274 159 W CB -0.379 29.260 29.460 0.298 0.000 1.138 159 W HN 0.170 nan 8.180 nan 0.000 0.515 160 T N 0.503 115.061 114.554 0.006 0.000 2.720 160 T HA -0.329 4.021 4.350 -0.000 0.000 0.268 160 T C 1.346 175.944 174.700 -0.171 0.000 1.037 160 T CA 2.110 64.128 62.100 -0.136 0.000 1.144 160 T CB -0.984 67.910 68.868 0.043 0.000 0.864 160 T HN 0.408 nan 8.240 nan 0.000 0.444 161 Y N 1.506 121.726 120.300 -0.133 0.000 2.163 161 Y HA -0.056 4.494 4.550 -0.000 0.000 0.288 161 Y C 2.271 177.976 175.900 -0.326 0.000 1.136 161 Y CA 1.245 59.227 58.100 -0.196 0.000 1.147 161 Y CB -0.462 37.900 38.460 -0.163 0.000 0.987 161 Y HN 0.103 nan 8.280 nan 0.000 0.509 162 M N 0.711 119.876 119.600 -0.725 0.000 2.132 162 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 162 M C 2.333 178.166 176.300 -0.778 0.000 1.065 162 M CA 2.181 56.928 55.300 -0.922 0.000 1.122 162 M CB -0.381 31.974 32.600 -0.408 0.000 1.365 162 M HN 0.367 nan 8.290 nan 0.000 0.411 163 R N -0.471 119.600 120.500 -0.715 0.000 2.148 163 R HA -0.003 4.337 4.340 -0.000 0.000 0.227 163 R C 1.631 177.713 176.300 -0.364 0.000 1.103 163 R CA 1.657 57.428 56.100 -0.549 0.000 0.983 163 R CB -0.551 29.156 30.300 -0.988 0.000 0.874 163 R HN 0.125 nan 8.270 nan 0.000 0.451 164 S N 0.800 116.247 115.700 -0.422 0.000 2.470 164 S HA 0.213 4.683 4.470 -0.000 0.000 0.225 164 S C 0.896 175.313 174.600 -0.304 0.000 1.006 164 S CA 0.222 58.245 58.200 -0.296 0.000 0.934 164 S CB 0.276 63.331 63.200 -0.243 0.000 0.778 164 S HN 0.548 nan 8.310 nan 0.000 0.517 165 A N 2.280 124.813 122.820 -0.477 0.000 2.520 165 A HA 0.317 4.636 4.320 -0.000 0.000 0.245 165 A C 0.190 177.625 177.584 -0.249 0.000 1.072 165 A CA 0.319 52.103 52.037 -0.421 0.000 0.761 165 A CB 0.188 18.801 19.000 -0.646 0.000 1.004 165 A HN 0.136 nan 8.150 nan 0.000 0.499 166 E N 2.475 122.580 120.200 -0.158 0.000 2.246 166 E HA 0.455 4.805 4.350 -0.000 0.000 0.266 166 E C -2.189 174.366 176.600 -0.075 0.000 0.880 166 E CA -1.267 55.072 56.400 -0.101 0.000 0.762 166 E CB 1.516 31.172 29.700 -0.074 0.000 1.180 166 E HN 0.730 nan 8.360 nan 0.000 0.416 167 P HA 0.159 nan 4.420 nan 0.000 0.275 167 P C 0.102 177.348 177.300 -0.091 0.000 1.266 167 P CA -0.512 62.551 63.100 -0.062 0.000 0.793 167 P CB 0.599 32.271 31.700 -0.046 0.000 1.074 168 S N -0.940 114.718 115.700 -0.070 0.000 2.568 168 S HA 0.067 4.537 4.470 -0.000 0.000 0.282 168 S C 1.174 175.689 174.600 -0.142 0.000 1.338 168 S CA -0.276 57.869 58.200 -0.093 0.000 1.045 168 S CB -0.030 63.188 63.200 0.029 0.000 0.873 168 S HN 0.345 nan 8.310 nan 0.000 0.516 169 V N 2.530 122.262 119.914 -0.304 0.000 3.650 169 V HA 0.435 4.555 4.120 -0.000 0.000 0.271 169 V C 0.125 176.149 176.094 -0.116 0.000 1.281 169 V CA -0.065 62.118 62.300 -0.194 0.000 1.120 169 V CB -0.937 30.720 31.823 -0.277 0.000 0.856 169 V HN 0.597 nan 8.190 nan 0.000 0.443 170 F N 2.112 122.129 119.950 0.112 0.000 2.399 170 F HA 0.659 5.186 4.527 -0.001 0.000 0.342 170 F C 0.386 176.272 175.800 0.144 0.000 1.106 170 F CA -0.811 57.289 58.000 0.166 0.000 1.196 170 F CB 1.362 40.441 39.000 0.131 0.000 1.163 170 F HN 0.053 nan 8.300 nan 0.000 0.547 171 V N 0.903 121.055 119.914 0.396 0.000 2.919 171 V HA 0.592 4.711 4.120 -0.000 0.000 0.316 171 V C 0.565 176.790 176.094 0.219 0.000 1.077 171 V CA -1.101 61.337 62.300 0.230 0.000 0.977 171 V CB 2.055 33.967 31.823 0.148 0.000 1.039 171 V HN 0.773 nan 8.190 nan 0.000 0.441 172 R N 0.688 121.274 120.500 0.143 0.000 2.200 172 R HA 0.198 4.538 4.340 -0.000 0.000 0.208 172 R C 0.543 176.927 176.300 0.140 0.000 1.033 172 R CA 1.182 57.359 56.100 0.128 0.000 1.000 172 R CB 0.156 30.507 30.300 0.085 0.000 0.906 172 R HN 0.988 nan 8.270 nan 0.000 0.462 173 T N -4.529 110.105 114.554 0.133 0.000 2.903 173 T HA 0.218 4.568 4.350 -0.000 0.000 0.299 173 T C 0.778 175.571 174.700 0.155 0.000 1.093 173 T CA -0.858 61.328 62.100 0.142 0.000 1.002 173 T CB 2.087 71.007 68.868 0.087 0.000 1.127 173 T HN -0.199 nan 8.240 nan 0.000 0.488 174 T N 1.585 116.266 114.554 0.212 0.000 2.720 174 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 174 T C 2.421 177.164 174.700 0.073 0.000 1.037 174 T CA 1.819 64.056 62.100 0.228 0.000 1.144 174 T CB -0.828 68.210 68.868 0.284 0.000 0.864 174 T HN 0.886 nan 8.240 nan 0.000 0.444 175 A N 1.550 124.413 122.820 0.072 0.000 1.917 175 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 175 A C 2.209 179.773 177.584 -0.033 0.000 1.182 175 A CA 1.951 54.007 52.037 0.031 0.000 0.633 175 A CB -0.621 18.404 19.000 0.042 0.000 0.819 175 A HN 0.608 nan 8.150 nan 0.000 0.448 176 E N -0.932 119.242 120.200 -0.043 0.000 2.072 176 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 176 E C 2.191 178.669 176.600 -0.203 0.000 0.985 176 E CA 0.724 57.072 56.400 -0.087 0.000 0.801 176 E CB -0.381 29.293 29.700 -0.044 0.000 0.750 176 E HN 0.621 nan 8.360 nan 0.000 0.452 177 G N 0.786 109.362 108.800 -0.374 0.000 2.418 177 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 177 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 177 G C 1.724 176.310 174.900 -0.522 0.000 1.158 177 G CA 0.816 45.409 45.100 -0.845 0.000 0.771 177 G HN 0.129 nan 8.290 nan 0.000 0.545 178 V N 1.451 121.172 119.914 -0.321 0.000 2.358 178 V HA -0.073 4.047 4.120 -0.000 0.000 0.246 178 V C 3.304 179.378 176.094 -0.033 0.000 1.047 178 V CA 1.860 64.118 62.300 -0.069 0.000 1.035 178 V CB -0.754 31.083 31.823 0.022 0.000 0.658 178 V HN 0.469 nan 8.190 nan 0.000 0.452 179 A N -0.064 122.718 122.820 -0.063 0.000 1.933 179 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 179 A C 2.385 179.932 177.584 -0.062 0.000 1.175 179 A CA 2.078 54.088 52.037 -0.046 0.000 0.628 179 A CB -0.528 18.444 19.000 -0.048 0.000 0.814 179 A HN 0.489 nan 8.150 nan 0.000 0.444 180 R N -0.509 119.916 120.500 -0.125 0.000 2.066 180 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 180 R C 1.977 178.274 176.300 -0.004 0.000 1.131 180 R CA 1.572 57.558 56.100 -0.190 0.000 0.955 180 R CB -0.451 29.521 30.300 -0.545 0.000 0.851 180 R HN 0.287 nan 8.270 nan 0.000 0.432 181 V N 1.187 121.205 119.914 0.173 0.000 2.278 181 V HA -0.343 3.777 4.120 -0.000 0.000 0.251 181 V C 2.402 178.568 176.094 0.120 0.000 1.062 181 V CA 2.278 64.722 62.300 0.240 0.000 1.038 181 V CB -0.532 31.421 31.823 0.217 0.000 0.646 181 V HN 0.408 nan 8.190 nan 0.000 0.447 182 R N -0.186 120.354 120.500 0.067 0.000 2.057 182 R HA -0.135 4.204 4.340 -0.000 0.000 0.229 182 R C 2.478 178.795 176.300 0.029 0.000 1.136 182 R CA 1.558 57.684 56.100 0.043 0.000 0.952 182 R CB -0.392 29.925 30.300 0.028 0.000 0.848 182 R HN 0.425 nan 8.270 nan 0.000 0.430 183 K N 0.975 121.381 120.400 0.010 0.000 2.152 183 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 183 K C 1.819 178.425 176.600 0.010 0.000 1.048 183 K CA 1.742 58.028 56.287 -0.002 0.000 0.933 183 K CB 0.020 32.503 32.500 -0.027 0.000 0.721 183 K HN 0.191 nan 8.250 nan 0.000 0.447 184 S N 0.213 115.930 115.700 0.028 0.000 2.607 184 S HA 0.037 4.507 4.470 -0.000 0.000 0.224 184 S C 0.189 174.824 174.600 0.058 0.000 0.969 184 S CA 0.113 58.343 58.200 0.049 0.000 0.927 184 S CB 0.036 63.299 63.200 0.106 0.000 0.772 184 S HN 0.202 nan 8.310 nan 0.000 0.533 185 K N 0.310 120.740 120.400 0.049 0.000 3.088 185 K HA -0.191 4.129 4.320 -0.000 0.000 0.273 185 K C 0.941 177.573 176.600 0.053 0.000 1.111 185 K CA 0.747 57.060 56.287 0.043 0.000 0.803 185 K CB -2.455 30.064 32.500 0.032 0.000 1.226 185 K HN 1.239 nan 8.250 nan 0.000 0.485 186 G N -0.052 108.793 108.800 0.075 0.000 2.157 186 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.248 186 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.248 186 G C 0.602 175.555 174.900 0.089 0.000 0.979 186 G CA 0.478 45.625 45.100 0.079 0.000 0.650 186 G HN 0.231 nan 8.290 nan 0.000 0.529 187 K N -0.719 119.744 120.400 0.105 0.000 2.444 187 K HA 0.216 4.535 4.320 -0.000 0.000 0.193 187 K C 0.051 176.767 176.600 0.194 0.000 1.024 187 K CA 0.008 56.363 56.287 0.114 0.000 1.077 187 K CB 0.240 32.793 32.500 0.088 0.000 0.833 187 K HN 0.578 nan 8.250 nan 0.000 0.517 188 Y N 0.281 120.620 120.300 0.065 0.000 2.391 188 Y HA 0.473 5.023 4.550 -0.000 0.000 0.341 188 Y C -1.085 174.890 175.900 0.125 0.000 0.965 188 Y CA -1.216 56.943 58.100 0.098 0.000 1.067 188 Y CB 1.506 40.010 38.460 0.073 0.000 1.199 188 Y HN -0.024 nan 8.280 nan 0.000 0.450 189 A N 4.929 127.589 122.820 -0.267 0.000 2.337 189 A HA 0.691 5.010 4.320 -0.000 0.000 0.331 189 A C -2.382 175.019 177.584 -0.304 0.000 1.137 189 A CA -0.563 51.377 52.037 -0.161 0.000 0.807 189 A CB 0.980 19.926 19.000 -0.089 0.000 1.250 189 A HN 0.728 nan 8.150 nan 0.000 0.468 190 Y N 0.829 121.017 120.300 -0.187 0.000 2.442 190 Y HA 0.618 5.168 4.550 -0.000 0.000 0.344 190 Y C -1.305 174.593 175.900 -0.003 0.000 0.976 190 Y CA -1.118 56.931 58.100 -0.085 0.000 1.040 190 Y CB 1.667 40.197 38.460 0.116 0.000 1.228 190 Y HN 0.563 nan 8.280 nan 0.000 0.451 191 L N 7.906 128.823 121.223 -0.509 0.000 2.262 191 L HA 0.621 4.961 4.340 -0.000 0.000 0.288 191 L C -0.750 175.802 176.870 -0.530 0.000 1.035 191 L CA -0.478 54.151 54.840 -0.351 0.000 0.820 191 L CB 0.692 42.644 42.059 -0.178 0.000 1.204 191 L HN 0.665 nan 8.230 nan 0.000 0.424 192 L N -0.068 120.978 121.223 -0.295 0.000 2.600 192 L HA 0.640 4.980 4.340 -0.000 0.000 0.257 192 L C -0.926 175.904 176.870 -0.067 0.000 1.048 192 L CA -1.075 53.654 54.840 -0.186 0.000 0.869 192 L CB 1.958 43.975 42.059 -0.069 0.000 1.482 192 L HN 0.339 nan 8.230 nan 0.000 0.408 193 E N 0.520 120.711 120.200 -0.016 0.000 2.383 193 E HA 0.117 4.467 4.350 -0.000 0.000 0.264 193 E C 0.829 177.460 176.600 0.053 0.000 1.050 193 E CA 0.376 56.770 56.400 -0.010 0.000 0.896 193 E CB 1.364 31.082 29.700 0.029 0.000 0.982 193 E HN 0.751 nan 8.360 nan 0.000 0.424 194 S N 1.419 117.120 115.700 0.002 0.000 2.383 194 S HA -0.246 4.224 4.470 -0.000 0.000 0.229 194 S C 1.980 176.652 174.600 0.120 0.000 1.030 194 S CA 1.737 59.956 58.200 0.031 0.000 1.002 194 S CB -0.860 62.319 63.200 -0.035 0.000 0.829 194 S HN 0.731 nan 8.310 nan 0.000 0.467 195 T N 0.894 115.537 114.554 0.148 0.000 2.684 195 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 195 T C 1.772 176.823 174.700 0.585 0.000 1.036 195 T CA 1.736 64.029 62.100 0.321 0.000 1.148 195 T CB -0.657 68.456 68.868 0.409 0.000 0.863 195 T HN 0.325 nan 8.240 nan 0.000 0.436 196 M N 1.731 121.608 119.600 0.463 0.000 2.156 196 M HA 0.108 4.588 4.480 -0.000 0.000 0.264 196 M C 2.407 178.916 176.300 0.348 0.000 1.067 196 M CA 1.075 56.625 55.300 0.418 0.000 1.131 196 M CB -0.779 32.028 32.600 0.344 0.000 1.368 196 M HN 0.185 nan 8.290 nan 0.000 0.416 197 N N 0.606 119.468 118.700 0.269 0.000 2.069 197 N HA -0.188 4.552 4.740 -0.000 0.000 0.191 197 N C 1.515 177.145 175.510 0.201 0.000 1.031 197 N CA 1.711 54.884 53.050 0.205 0.000 0.852 197 N CB -0.061 38.511 38.487 0.141 0.000 1.018 197 N HN 0.459 nan 8.380 nan 0.000 0.423 198 E N -1.370 118.976 120.200 0.244 0.000 2.106 198 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 198 E C 1.664 178.429 176.600 0.275 0.000 0.984 198 E CA 0.758 57.299 56.400 0.235 0.000 0.806 198 E CB -0.224 29.610 29.700 0.224 0.000 0.750 198 E HN 0.454 nan 8.360 nan 0.000 0.458 199 Y N 1.268 121.709 120.300 0.234 0.000 2.114 199 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 199 Y C 1.942 177.818 175.900 -0.040 0.000 1.143 199 Y CA 1.578 59.632 58.100 -0.076 0.000 1.135 199 Y CB -0.182 38.064 38.460 -0.357 0.000 0.980 199 Y HN -0.061 nan 8.280 nan 0.000 0.499 200 I N 0.262 120.851 120.570 0.032 0.000 2.286 200 I HA -0.279 3.890 4.170 -0.000 0.000 0.248 200 I C 2.453 178.518 176.117 -0.087 0.000 1.115 200 I CA 1.789 63.061 61.300 -0.046 0.000 1.392 200 I CB -0.472 37.595 38.000 0.112 0.000 1.065 200 I HN 0.312 nan 8.210 nan 0.000 0.418 201 E N 0.617 120.805 120.200 -0.019 0.000 2.209 201 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 201 E C 1.380 177.944 176.600 -0.059 0.000 0.993 201 E CA 1.001 57.394 56.400 -0.012 0.000 0.819 201 E CB 0.236 29.954 29.700 0.031 0.000 0.745 201 E HN 0.421 nan 8.360 nan 0.000 0.477 202 Q N 0.153 119.873 119.800 -0.134 0.000 2.188 202 Q HA 0.167 4.507 4.340 -0.000 0.000 0.212 202 Q C -0.310 175.561 176.000 -0.216 0.000 0.846 202 Q CA 0.107 55.823 55.803 -0.143 0.000 0.989 202 Q CB 0.843 29.505 28.738 -0.125 0.000 1.114 202 Q HN 0.045 nan 8.270 nan 0.000 0.488 203 R N 0.526 120.874 120.500 -0.254 0.000 2.778 203 R HA 0.434 4.773 4.340 -0.000 0.000 0.277 203 R C -0.023 176.208 176.300 -0.114 0.000 0.977 203 R CA -0.740 55.221 56.100 -0.231 0.000 0.950 203 R CB 1.538 31.620 30.300 -0.363 0.000 1.165 203 R HN -0.037 nan 8.270 nan 0.000 0.474 204 K N 2.301 122.657 120.400 -0.074 0.000 2.414 204 K HA 0.057 4.377 4.320 -0.000 0.000 0.272 204 K C -1.278 175.307 176.600 -0.026 0.000 0.993 204 K CA -0.906 55.359 56.287 -0.037 0.000 0.964 204 K CB 0.425 32.912 32.500 -0.022 0.000 0.925 204 K HN 0.308 nan 8.250 nan 0.000 0.487 205 P HA 0.044 nan 4.420 nan 0.000 0.253 205 P C -0.632 176.664 177.300 -0.007 0.000 1.281 205 P CA 0.071 63.167 63.100 -0.006 0.000 0.792 205 P CB -0.331 31.371 31.700 0.003 0.000 1.193 206 c N 1.118 119.709 118.600 -0.016 0.000 4.235 206 c HA -0.116 4.454 4.570 -0.000 0.000 0.301 206 c C 1.071 175.162 174.090 0.002 0.000 1.409 206 c CA 0.992 57.314 56.329 -0.012 0.000 2.024 206 c CB -3.031 39.472 42.510 -0.012 0.000 1.286 206 c HN 0.534 nan 8.230 nan 0.000 0.746 207 D N -0.541 119.865 120.400 0.009 0.000 2.469 207 D HA 0.175 4.815 4.640 -0.000 0.000 0.215 207 D C 0.466 176.783 176.300 0.029 0.000 1.154 207 D CA 0.783 54.794 54.000 0.019 0.000 0.832 207 D CB 0.076 40.887 40.800 0.020 0.000 1.008 207 D HN 0.685 nan 8.370 nan 0.000 0.506 208 T N -1.684 112.888 114.554 0.031 0.000 2.930 208 T HA 0.757 5.107 4.350 -0.000 0.000 0.290 208 T C 0.010 174.735 174.700 0.041 0.000 1.052 208 T CA -0.920 61.208 62.100 0.046 0.000 1.017 208 T CB 2.321 71.226 68.868 0.063 0.000 1.137 208 T HN 0.232 nan 8.240 nan 0.000 0.511 209 M N -0.477 119.152 119.600 0.049 0.000 2.603 209 M HA 0.577 5.057 4.480 -0.000 0.000 0.275 209 M C -1.330 175.000 176.300 0.050 0.000 1.226 209 M CA -1.153 54.174 55.300 0.045 0.000 0.870 209 M CB 2.276 34.897 32.600 0.034 0.000 1.716 209 M HN 0.668 nan 8.290 nan 0.000 0.482 210 K N 2.192 122.621 120.400 0.048 0.000 2.276 210 K HA 0.597 4.917 4.320 -0.000 0.000 0.283 210 K C -1.084 175.532 176.600 0.028 0.000 1.044 210 K CA -0.553 55.759 56.287 0.042 0.000 0.944 210 K CB 0.968 33.495 32.500 0.046 0.000 1.012 210 K HN 0.676 nan 8.250 nan 0.000 0.472 211 V N 0.713 120.638 119.914 0.018 0.000 2.735 211 V HA 0.890 5.010 4.120 -0.000 0.000 0.310 211 V C 0.094 176.191 176.094 0.005 0.000 1.061 211 V CA 0.059 62.365 62.300 0.010 0.000 0.913 211 V CB 0.770 32.596 31.823 0.006 0.000 1.005 211 V HN 1.093 nan 8.190 nan 0.000 0.428 212 G N 2.098 110.902 108.800 0.007 0.000 2.796 212 G HA2 0.362 4.322 3.960 -0.000 0.000 0.571 212 G HA3 0.362 4.322 3.960 -0.000 0.000 0.571 212 G C 0.138 175.042 174.900 0.006 0.000 1.370 212 G CA -0.119 44.987 45.100 0.009 0.000 0.856 212 G HN 2.117 nan 8.290 nan 0.000 0.538 213 G N -0.376 108.430 108.800 0.010 0.000 2.476 213 G HA2 0.525 4.485 3.960 -0.000 0.000 0.286 213 G HA3 0.525 4.485 3.960 -0.000 0.000 0.286 213 G C 0.154 175.045 174.900 -0.015 0.000 1.177 213 G CA -0.141 44.959 45.100 -0.001 0.000 0.870 213 G HN 0.827 nan 8.290 nan 0.000 0.528 214 N N -0.246 118.430 118.700 -0.041 0.000 2.407 214 N HA 0.020 4.760 4.740 -0.000 0.000 0.250 214 N C 1.484 176.941 175.510 -0.087 0.000 1.236 214 N CA -0.225 52.775 53.050 -0.084 0.000 0.879 214 N CB 1.236 39.660 38.487 -0.105 0.000 1.088 214 N HN 0.345 nan 8.380 nan 0.000 0.450 215 L N -0.006 121.115 121.223 -0.170 0.000 2.446 215 L HA 0.069 4.409 4.340 -0.000 0.000 0.219 215 L C 0.211 176.966 176.870 -0.191 0.000 1.116 215 L CA 0.563 55.302 54.840 -0.170 0.000 0.844 215 L CB -0.354 41.446 42.059 -0.433 0.000 0.970 215 L HN 0.615 nan 8.230 nan 0.000 0.457 216 D N -1.740 118.495 120.400 -0.275 0.000 2.692 216 D HA 0.244 4.884 4.640 -0.000 0.000 0.303 216 D C -0.812 175.370 176.300 -0.197 0.000 1.278 216 D CA -0.571 53.300 54.000 -0.215 0.000 0.852 216 D CB 1.240 41.857 40.800 -0.304 0.000 1.375 216 D HN -0.135 nan 8.370 nan 0.000 0.453 217 S N -1.066 114.537 115.700 -0.162 0.000 2.774 217 S HA 0.696 5.166 4.470 -0.000 0.000 0.297 217 S C -0.524 173.966 174.600 -0.183 0.000 1.143 217 S CA -0.879 57.224 58.200 -0.162 0.000 1.090 217 S CB 1.071 64.201 63.200 -0.117 0.000 1.019 217 S HN 0.518 nan 8.310 nan 0.000 0.482 218 K N 1.286 121.542 120.400 -0.241 0.000 2.263 218 K HA 0.885 5.205 4.320 -0.000 0.000 0.249 218 K C -0.302 176.091 176.600 -0.346 0.000 1.076 218 K CA -1.274 54.851 56.287 -0.269 0.000 0.884 218 K CB 2.056 34.388 32.500 -0.280 0.000 1.394 218 K HN 0.692 nan 8.250 nan 0.000 0.476 219 G N 0.147 108.720 108.800 -0.377 0.000 2.690 219 G HA2 0.526 4.486 3.960 -0.000 0.000 0.293 219 G HA3 0.526 4.486 3.960 -0.000 0.000 0.293 219 G C -1.852 172.775 174.900 -0.455 0.000 1.399 219 G CA -0.438 44.388 45.100 -0.457 0.000 0.890 219 G HN 0.237 nan 8.290 nan 0.000 0.485 220 Y N -0.049 119.963 120.300 -0.481 0.000 2.308 220 Y HA 0.659 5.209 4.550 -0.000 0.000 0.329 220 Y C 0.946 176.515 175.900 -0.551 0.000 1.111 220 Y CA -0.876 56.893 58.100 -0.550 0.000 1.179 220 Y CB 1.930 39.923 38.460 -0.778 0.000 1.201 220 Y HN 0.679 nan 8.280 nan 0.000 0.483 221 G N 2.446 111.289 108.800 0.071 0.000 2.533 221 G HA2 0.583 4.543 3.960 -0.000 0.000 0.304 221 G HA3 0.583 4.543 3.960 -0.000 0.000 0.304 221 G C -1.248 174.019 174.900 0.613 0.000 1.263 221 G CA -0.902 44.413 45.100 0.359 0.000 0.964 221 G HN 0.401 nan 8.290 nan 0.000 0.479 222 I N 1.406 122.293 120.570 0.527 0.000 2.471 222 I HA 0.378 4.548 4.170 -0.000 0.000 0.286 222 I C 0.833 177.041 176.117 0.151 0.000 1.079 222 I CA -0.492 60.986 61.300 0.296 0.000 1.398 222 I CB 0.569 38.673 38.000 0.173 0.000 1.403 222 I HN 0.487 nan 8.210 nan 0.000 0.530 223 A N 5.934 128.748 122.820 -0.010 0.000 2.325 223 A HA 0.860 5.180 4.320 -0.000 0.000 0.333 223 A C 0.126 177.579 177.584 -0.219 0.000 1.155 223 A CA -0.356 51.512 52.037 -0.281 0.000 0.814 223 A CB 1.104 19.768 19.000 -0.559 0.000 1.206 223 A HN 0.785 nan 8.150 nan 0.000 0.482 224 T N -0.373 114.028 114.554 -0.254 0.000 2.896 224 T HA 0.749 5.099 4.350 -0.000 0.000 0.297 224 T C -3.207 171.360 174.700 -0.223 0.000 1.108 224 T CA -2.013 59.971 62.100 -0.195 0.000 1.004 224 T CB 1.513 70.299 68.868 -0.136 0.000 1.159 224 T HN 0.328 nan 8.240 nan 0.000 0.499 225 P HA 0.206 nan 4.420 nan 0.000 0.269 225 P C -0.280 176.923 177.300 -0.162 0.000 1.215 225 P CA -0.546 62.440 63.100 -0.190 0.000 0.780 225 P CB 0.379 31.985 31.700 -0.156 0.000 0.898 226 K N 1.591 121.895 120.400 -0.161 0.000 2.489 226 K HA 0.158 4.477 4.320 -0.000 0.000 0.278 226 K C 1.656 178.201 176.600 -0.091 0.000 1.000 226 K CA 1.410 57.624 56.287 -0.120 0.000 1.012 226 K CB -0.661 31.773 32.500 -0.111 0.000 0.903 226 K HN 0.863 nan 8.250 nan 0.000 0.485 227 G N 1.723 110.480 108.800 -0.071 0.000 2.812 227 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.219 227 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.219 227 G C 0.338 175.206 174.900 -0.054 0.000 1.275 227 G CA 0.500 45.567 45.100 -0.055 0.000 0.769 227 G HN 0.767 nan 8.290 nan 0.000 0.527 228 S N 1.088 116.746 115.700 -0.069 0.000 3.082 228 S HA 0.110 4.580 4.470 -0.000 0.000 0.371 228 S C 2.007 176.575 174.600 -0.052 0.000 1.191 228 S CA 1.456 59.614 58.200 -0.070 0.000 0.962 228 S CB 0.275 63.420 63.200 -0.092 0.000 0.652 228 S HN 2.163 nan 8.310 nan 0.000 0.476 229 S N 4.862 120.533 115.700 -0.047 0.000 2.419 229 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 229 S C 1.639 176.226 174.600 -0.022 0.000 1.019 229 S CA 1.190 59.372 58.200 -0.030 0.000 0.982 229 S CB -0.357 62.828 63.200 -0.025 0.000 0.789 229 S HN 0.640 nan 8.310 nan 0.000 0.490 230 L N 2.335 123.531 121.223 -0.043 0.000 2.217 230 L HA 0.222 4.562 4.340 -0.000 0.000 0.211 230 L C 2.684 179.553 176.870 -0.001 0.000 1.107 230 L CA 1.197 56.019 54.840 -0.030 0.000 0.783 230 L CB -1.535 40.464 42.059 -0.099 0.000 0.919 230 L HN 0.469 nan 8.230 nan 0.000 0.442 231 G N -0.526 108.264 108.800 -0.018 0.000 2.476 231 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.218 231 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.218 231 G C 1.638 176.549 174.900 0.018 0.000 1.164 231 G CA 0.942 46.039 45.100 -0.006 0.000 0.768 231 G HN 0.403 nan 8.290 nan 0.000 0.560 232 N N 1.268 119.978 118.700 0.017 0.000 2.084 232 N HA -0.081 4.659 4.740 -0.000 0.000 0.190 232 N C 2.579 178.111 175.510 0.036 0.000 1.030 232 N CA 1.499 54.563 53.050 0.024 0.000 0.849 232 N CB -0.360 38.138 38.487 0.019 0.000 1.012 232 N HN 0.251 nan 8.380 nan 0.000 0.423 233 A N 0.698 123.547 122.820 0.048 0.000 1.933 233 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 233 A C 2.586 180.213 177.584 0.072 0.000 1.175 233 A CA 1.307 53.384 52.037 0.066 0.000 0.628 233 A CB -0.803 18.253 19.000 0.094 0.000 0.814 233 A HN 0.173 nan 8.150 nan 0.000 0.444 234 V N 0.915 120.877 119.914 0.080 0.000 2.287 234 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 234 V C 2.420 178.549 176.094 0.058 0.000 1.053 234 V CA 2.189 64.536 62.300 0.079 0.000 1.027 234 V CB -0.921 30.948 31.823 0.077 0.000 0.646 234 V HN 0.567 nan 8.190 nan 0.000 0.447 235 N N 0.128 118.861 118.700 0.055 0.000 2.069 235 N HA -0.130 4.609 4.740 -0.000 0.000 0.191 235 N C 1.782 177.311 175.510 0.032 0.000 1.031 235 N CA 1.542 54.623 53.050 0.051 0.000 0.852 235 N CB -0.399 38.115 38.487 0.045 0.000 1.018 235 N HN 0.396 nan 8.380 nan 0.000 0.423 236 L N 0.497 121.734 121.223 0.024 0.000 2.083 236 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 236 L C 2.418 179.273 176.870 -0.025 0.000 1.083 236 L CA 1.010 55.853 54.840 0.006 0.000 0.752 236 L CB -0.509 41.559 42.059 0.015 0.000 0.899 236 L HN 0.113 nan 8.230 nan 0.000 0.433 237 A N -0.105 122.701 122.820 -0.023 0.000 1.877 237 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 237 A C 2.337 179.860 177.584 -0.101 0.000 1.186 237 A CA 1.785 53.766 52.037 -0.093 0.000 0.620 237 A CB -0.815 18.165 19.000 -0.033 0.000 0.822 237 A HN 0.188 nan 8.150 nan 0.000 0.443 238 V N 0.308 120.210 119.914 -0.020 0.000 2.343 238 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 238 V C 2.569 178.668 176.094 0.009 0.000 1.051 238 V CA 1.934 64.247 62.300 0.021 0.000 1.036 238 V CB -0.790 31.093 31.823 0.099 0.000 0.654 238 V HN 0.562 nan 8.190 nan 0.000 0.451 239 L N -0.241 120.981 121.223 -0.001 0.000 2.017 239 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 239 L C 2.582 179.430 176.870 -0.036 0.000 1.073 239 L CA 2.086 56.923 54.840 -0.006 0.000 0.745 239 L CB -0.691 41.367 42.059 -0.003 0.000 0.894 239 L HN 0.326 nan 8.230 nan 0.000 0.432 240 K N 0.808 121.159 120.400 -0.082 0.000 2.009 240 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 240 K C 2.169 178.690 176.600 -0.131 0.000 1.049 240 K CA 1.391 57.602 56.287 -0.126 0.000 0.929 240 K CB -0.137 32.224 32.500 -0.233 0.000 0.714 240 K HN 0.172 nan 8.250 nan 0.000 0.440 241 L N 0.586 121.713 121.223 -0.161 0.000 2.079 241 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 241 L C 2.709 179.569 176.870 -0.018 0.000 1.081 241 L CA 1.396 56.177 54.840 -0.099 0.000 0.752 241 L CB -0.637 41.368 42.059 -0.089 0.000 0.896 241 L HN 0.352 nan 8.230 nan 0.000 0.433 242 S N 0.094 115.796 115.700 0.004 0.000 2.359 242 S HA -0.256 4.214 4.470 -0.000 0.000 0.223 242 S C 1.844 176.452 174.600 0.014 0.000 1.039 242 S CA 1.867 60.084 58.200 0.028 0.000 1.042 242 S CB -0.163 63.057 63.200 0.034 0.000 0.915 242 S HN 0.480 nan 8.310 nan 0.000 0.439 243 E N 0.116 120.314 120.200 -0.002 0.000 2.208 243 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 243 E C 2.312 178.913 176.600 0.001 0.000 0.988 243 E CA 0.761 57.161 56.400 -0.001 0.000 0.828 243 E CB -0.106 29.590 29.700 -0.006 0.000 0.763 243 E HN 0.669 nan 8.360 nan 0.000 0.478 244 Q N -0.670 119.128 119.800 -0.003 0.000 2.378 244 Q HA -0.007 4.333 4.340 -0.000 0.000 0.205 244 Q C 1.143 177.154 176.000 0.018 0.000 0.954 244 Q CA 0.648 56.455 55.803 0.007 0.000 0.901 244 Q CB 0.530 29.271 28.738 0.005 0.000 0.981 244 Q HN 0.417 nan 8.270 nan 0.000 0.483 245 G N 0.461 109.275 108.800 0.022 0.000 2.175 245 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 245 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 245 G C 0.531 175.461 174.900 0.050 0.000 0.982 245 G CA 0.237 45.357 45.100 0.034 0.000 0.641 245 G HN 0.348 nan 8.290 nan 0.000 0.527 246 L N 0.654 121.904 121.223 0.045 0.000 2.093 246 L HA 0.196 4.536 4.340 -0.000 0.000 0.208 246 L C 2.711 179.632 176.870 0.084 0.000 1.085 246 L CA 2.320 57.191 54.840 0.052 0.000 0.755 246 L CB -0.836 41.240 42.059 0.028 0.000 0.904 246 L HN 0.463 nan 8.230 nan 0.000 0.435 247 L N -0.366 120.920 121.223 0.105 0.000 2.083 247 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 247 L C 2.322 179.331 176.870 0.230 0.000 1.083 247 L CA 1.380 56.338 54.840 0.197 0.000 0.752 247 L CB -0.674 41.512 42.059 0.211 0.000 0.899 247 L HN 0.298 nan 8.230 nan 0.000 0.433 248 D N 0.027 120.516 120.400 0.149 0.000 2.149 248 D HA -0.175 4.465 4.640 -0.000 0.000 0.201 248 D C 2.112 178.507 176.300 0.158 0.000 0.972 248 D CA 0.961 55.040 54.000 0.132 0.000 0.835 248 D CB 0.097 40.939 40.800 0.069 0.000 0.966 248 D HN 0.272 nan 8.370 nan 0.000 0.476 249 K N 0.920 121.401 120.400 0.135 0.000 2.057 249 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 249 K C 2.338 179.054 176.600 0.193 0.000 1.049 249 K CA 0.637 56.999 56.287 0.126 0.000 0.931 249 K CB -0.030 32.521 32.500 0.085 0.000 0.714 249 K HN 0.099 nan 8.250 nan 0.000 0.440 250 L N 0.554 121.926 121.223 0.248 0.000 2.109 250 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 250 L C 2.528 179.831 176.870 0.723 0.000 1.086 250 L CA 0.939 56.011 54.840 0.387 0.000 0.760 250 L CB -0.352 41.772 42.059 0.109 0.000 0.910 250 L HN 0.134 nan 8.230 nan 0.000 0.437 251 K N 1.048 121.847 120.400 0.665 0.000 2.032 251 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 251 K C 1.825 178.817 176.600 0.653 0.000 1.048 251 K CA 1.957 58.596 56.287 0.586 0.000 0.927 251 K CB -0.281 32.365 32.500 0.244 0.000 0.712 251 K HN 0.124 nan 8.250 nan 0.000 0.441 252 N N 0.544 119.530 118.700 0.477 0.000 2.061 252 N HA -0.232 4.508 4.740 -0.000 0.000 0.193 252 N C 1.620 177.345 175.510 0.357 0.000 1.030 252 N CA 1.969 55.287 53.050 0.447 0.000 0.856 252 N CB -0.151 38.459 38.487 0.204 0.000 1.023 252 N HN 0.296 nan 8.380 nan 0.000 0.424 253 K N -1.119 119.406 120.400 0.208 0.000 2.063 253 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 253 K C 1.227 177.688 176.600 -0.231 0.000 1.048 253 K CA 1.642 57.868 56.287 -0.102 0.000 0.928 253 K CB -0.257 32.068 32.500 -0.293 0.000 0.713 253 K HN 0.373 nan 8.250 nan 0.000 0.442 254 W N -1.267 120.228 121.300 0.325 0.000 3.114 254 W HA 0.138 4.798 4.660 -0.000 0.000 0.279 254 W C 1.609 178.134 176.519 0.011 0.000 1.277 254 W CA -0.877 56.547 57.345 0.131 0.000 1.630 254 W CB 0.273 29.765 29.460 0.053 0.000 1.087 254 W HN 0.164 nan 8.180 nan 0.000 0.637 255 W N -1.850 119.578 121.300 0.214 0.000 3.653 255 W HA 0.001 4.661 4.660 -0.000 0.000 0.226 255 W C 1.817 178.260 176.519 -0.127 0.000 0.999 255 W CA 0.364 57.701 57.345 -0.014 0.000 2.473 255 W CB -1.292 27.935 29.460 -0.388 0.000 1.228 255 W HN -0.238 nan 8.180 nan 0.000 0.616 256 Y N 1.710 122.227 120.300 0.362 0.000 2.181 256 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 256 Y C 2.126 178.090 175.900 0.107 0.000 1.146 256 Y CA 1.508 59.724 58.100 0.192 0.000 1.164 256 Y CB -1.057 37.495 38.460 0.152 0.000 0.982 256 Y HN -0.068 nan 8.280 nan 0.000 0.515 257 D N -0.172 120.356 120.400 0.213 0.000 2.264 257 D HA -0.104 4.536 4.640 -0.000 0.000 0.208 257 D C 1.629 177.945 176.300 0.027 0.000 0.966 257 D CA 0.951 54.997 54.000 0.077 0.000 0.864 257 D CB -0.110 40.687 40.800 -0.005 0.000 0.933 257 D HN 0.235 nan 8.370 nan 0.000 0.499 258 K N 0.555 120.980 120.400 0.041 0.000 2.426 258 K HA 0.127 4.447 4.320 -0.000 0.000 0.193 258 K C 1.023 177.605 176.600 -0.030 0.000 1.028 258 K CA -0.101 56.201 56.287 0.025 0.000 1.047 258 K CB 0.188 32.772 32.500 0.141 0.000 0.821 258 K HN 0.012 nan 8.250 nan 0.000 0.513 259 G N 2.430 111.220 108.800 -0.016 0.000 2.353 259 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.239 259 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.239 259 G C 0.220 175.101 174.900 -0.032 0.000 1.295 259 G CA -0.090 44.985 45.100 -0.041 0.000 0.884 259 G HN 0.375 nan 8.290 nan 0.000 0.537 260 E N 0.053 120.222 120.200 -0.052 0.000 2.933 260 E HA 0.100 4.449 4.350 -0.000 0.000 0.175 260 E C 0.290 176.873 176.600 -0.028 0.000 0.932 260 E CA -0.381 56.000 56.400 -0.032 0.000 1.340 260 E CB -0.303 29.375 29.700 -0.036 0.000 1.025 260 E HN 0.306 nan 8.360 nan 0.000 0.461 261 c N 0.758 119.341 118.600 -0.027 0.000 2.974 261 c HA 0.501 5.071 4.570 -0.000 0.000 0.282 261 c C 1.711 175.801 174.090 -0.001 0.000 1.292 261 c CA 0.373 56.692 56.329 -0.017 0.000 1.710 261 c CB -0.484 42.012 42.510 -0.024 0.000 2.036 261 c HN 0.827 nan 8.230 nan 0.000 0.629 262 G N 2.024 110.827 108.800 0.005 0.000 2.143 262 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.248 262 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.248 262 G C 0.361 175.274 174.900 0.022 0.000 0.991 262 G CA 0.609 45.717 45.100 0.013 0.000 0.689 262 G HN 0.715 nan 8.290 nan 0.000 0.522 263 S N 0.000 115.717 115.700 0.028 0.000 2.498 263 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 263 S CA 0.000 58.224 58.200 0.040 0.000 1.107 263 S CB 0.000 63.231 63.200 0.052 0.000 0.593 263 S HN 0.000 nan 8.310 nan 0.000 0.517