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 3o6h_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANKTVVVTTI LESPYVMMKK NHEMLEGNER YEGYCVDLAA EIAKHCGFKY DATA SEQUENCE KLTIVGDGKY GARDADTKIW NGMVGELVYG KADIAIAPLT ITLVREEVID DATA SEQUENCE FSKPFMSLGI SIMIKKGTPI ESAEDLSKQT EIAYGTLDSG STKEFFRRSK DATA SEQUENCE IAVFDKMWTY MRSAEPSVFV RTTAEGVARV RKSKGKYAYL LESTMNEYIE DATA SEQUENCE QRKPcDTMKV GGNLDSKGYG IATPKGSSLG TPVNLAVLKL SEQGVLDKLK DATA SEQUENCE NKWWYDKGEc G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.010 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 N N 1.735 120.447 118.700 0.019 0.000 1.548 3 N HA -0.130 4.604 4.740 -0.011 0.000 0.363 3 N C 0.098 175.625 175.510 0.028 0.000 1.241 3 N CA 2.108 55.177 53.050 0.032 0.000 0.777 3 N CB 0.087 38.602 38.487 0.048 0.000 0.997 3 N HN 0.867 nan 8.380 nan 0.000 0.526 4 K N -0.447 119.965 120.400 0.020 0.000 2.399 4 K HA 0.458 4.771 4.320 -0.011 0.000 0.260 4 K C -0.786 175.827 176.600 0.022 0.000 1.049 4 K CA -0.912 55.386 56.287 0.018 0.000 0.890 4 K CB 0.460 32.961 32.500 0.000 0.000 1.430 4 K HN 0.026 nan 8.250 nan 0.000 0.459 5 T N 1.324 115.893 114.554 0.025 0.000 2.779 5 T HA 0.212 4.555 4.350 -0.011 0.000 0.296 5 T C -0.303 174.401 174.700 0.008 0.000 0.938 5 T CA -0.582 61.545 62.100 0.046 0.000 1.119 5 T CB 0.402 69.294 68.868 0.039 0.000 0.891 5 T HN 0.326 nan 8.240 nan 0.000 0.526 6 V N 5.197 125.114 119.914 0.004 0.000 2.488 6 V HA 0.128 4.242 4.120 -0.011 0.000 0.277 6 V C 0.472 176.561 176.094 -0.008 0.000 1.046 6 V CA -0.546 61.685 62.300 -0.114 0.000 0.986 6 V CB 1.161 32.718 31.823 -0.443 0.000 0.989 6 V HN 0.646 nan 8.190 nan 0.000 0.475 7 V N 6.650 126.540 119.914 -0.040 0.000 2.408 7 V HA 0.212 4.325 4.120 -0.011 0.000 0.267 7 V C 0.126 176.204 176.094 -0.027 0.000 1.047 7 V CA -0.245 62.048 62.300 -0.012 0.000 0.937 7 V CB 1.338 33.147 31.823 -0.023 0.000 0.999 7 V HN 0.614 nan 8.190 nan 0.000 0.472 8 V N 4.466 124.390 119.914 0.017 0.000 2.370 8 V HA 0.323 4.437 4.120 -0.011 0.000 0.279 8 V C 0.476 176.548 176.094 -0.036 0.000 1.029 8 V CA -0.246 62.051 62.300 -0.005 0.000 0.870 8 V CB 1.684 33.546 31.823 0.064 0.000 0.984 8 V HN 0.895 nan 8.190 nan 0.000 0.451 9 T N 3.916 118.431 114.554 -0.065 0.000 2.845 9 T HA 0.571 4.914 4.350 -0.011 0.000 0.288 9 T C -0.153 174.482 174.700 -0.107 0.000 0.980 9 T CA 0.158 62.208 62.100 -0.084 0.000 1.071 9 T CB 1.171 69.992 68.868 -0.079 0.000 0.941 9 T HN 0.924 nan 8.240 nan 0.000 0.487 10 T N 3.493 117.961 114.554 -0.142 0.000 2.681 10 T HA 0.697 5.040 4.350 -0.011 0.000 0.296 10 T C -1.708 172.868 174.700 -0.207 0.000 1.157 10 T CA -0.663 61.335 62.100 -0.171 0.000 1.025 10 T CB 1.155 69.917 68.868 -0.178 0.000 1.441 10 T HN 0.655 nan 8.240 nan 0.000 0.504 11 I N 1.456 121.891 120.570 -0.225 0.000 2.686 11 I HA 0.516 4.679 4.170 -0.011 0.000 0.295 11 I C -1.041 174.973 176.117 -0.171 0.000 1.114 11 I CA -1.241 59.910 61.300 -0.247 0.000 1.038 11 I CB 1.737 39.471 38.000 -0.444 0.000 1.238 11 I HN 0.574 nan 8.210 nan 0.000 0.420 12 L N 6.036 127.184 121.223 -0.125 0.000 2.485 12 L HA 0.248 4.581 4.340 -0.011 0.000 0.279 12 L C -0.596 176.263 176.870 -0.017 0.000 1.124 12 L CA 0.479 55.282 54.840 -0.062 0.000 0.888 12 L CB -0.054 41.984 42.059 -0.034 0.000 1.217 12 L HN 0.495 nan 8.230 nan 0.000 0.464 13 E N 2.278 122.487 120.200 0.016 0.000 2.367 13 E HA 0.230 4.573 4.350 -0.011 0.000 0.292 13 E C -1.145 175.499 176.600 0.073 0.000 0.900 13 E CA -0.311 56.148 56.400 0.098 0.000 0.807 13 E CB 1.371 31.177 29.700 0.176 0.000 1.337 13 E HN 0.393 nan 8.360 nan 0.000 0.394 14 S N 5.621 121.317 115.700 -0.005 0.000 2.564 14 S HA 0.227 4.691 4.470 -0.011 0.000 0.278 14 S C -1.812 172.471 174.600 -0.528 0.000 1.333 14 S CA -0.742 57.316 58.200 -0.236 0.000 1.048 14 S CB 0.862 64.015 63.200 -0.077 0.000 0.900 14 S HN 0.508 nan 8.310 nan 0.000 0.505 15 P HA 0.161 nan 4.420 nan 0.000 0.254 15 P C -0.095 176.689 177.300 -0.860 0.000 1.494 15 P CA 0.064 62.462 63.100 -1.170 0.000 0.961 15 P CB -0.023 30.661 31.700 -1.693 0.000 1.493 16 Y N 0.143 120.206 120.300 -0.396 0.000 2.153 16 Y HA 0.021 4.562 4.550 -0.014 0.000 0.289 16 Y C 1.447 177.190 175.900 -0.262 0.000 1.119 16 Y CA 1.042 59.012 58.100 -0.217 0.000 1.116 16 Y CB -0.201 38.217 38.460 -0.070 0.000 1.004 16 Y HN -0.266 nan 8.280 nan 0.000 0.501 17 V N 1.455 121.339 119.914 -0.049 0.000 2.569 17 V HA 0.385 4.498 4.120 -0.011 0.000 0.301 17 V C -0.661 175.385 176.094 -0.079 0.000 1.044 17 V CA -0.879 61.359 62.300 -0.102 0.000 0.874 17 V CB 1.687 33.440 31.823 -0.117 0.000 1.002 17 V HN 0.094 nan 8.190 nan 0.000 0.424 18 M N 4.830 124.397 119.600 -0.056 0.000 2.446 18 M HA 0.601 5.074 4.480 -0.011 0.000 0.294 18 M C -0.912 175.433 176.300 0.076 0.000 1.158 18 M CA -0.753 54.542 55.300 -0.007 0.000 0.899 18 M CB 2.424 34.999 32.600 -0.042 0.000 1.687 18 M HN 0.357 nan 8.290 nan 0.000 0.455 19 M N 2.558 122.189 119.600 0.052 0.000 2.246 19 M HA 0.221 4.695 4.480 -0.011 0.000 0.350 19 M C 0.027 176.350 176.300 0.039 0.000 1.406 19 M CA 0.435 55.724 55.300 -0.018 0.000 1.089 19 M CB -0.359 32.109 32.600 -0.220 0.000 1.782 19 M HN 0.551 nan 8.290 nan 0.000 0.457 20 K N 1.930 122.362 120.400 0.053 0.000 2.440 20 K HA -0.038 4.276 4.320 -0.011 0.000 0.270 20 K C 1.078 177.767 176.600 0.149 0.000 0.980 20 K CA 0.023 56.366 56.287 0.095 0.000 0.953 20 K CB 0.910 33.453 32.500 0.072 0.000 0.925 20 K HN 0.527 nan 8.250 nan 0.000 0.497 21 K N 1.747 122.217 120.400 0.117 0.000 2.148 21 K HA -0.129 4.184 4.320 -0.011 0.000 0.204 21 K C 0.889 177.530 176.600 0.068 0.000 1.050 21 K CA 1.410 57.764 56.287 0.113 0.000 0.942 21 K CB 0.092 32.635 32.500 0.071 0.000 0.724 21 K HN 0.563 nan 8.250 nan 0.000 0.446 22 N N 0.444 119.162 118.700 0.031 0.000 2.378 22 N HA -0.070 4.663 4.740 -0.011 0.000 0.243 22 N C 0.673 176.138 175.510 -0.076 0.000 1.137 22 N CA 0.027 53.052 53.050 -0.042 0.000 0.862 22 N CB -0.446 38.028 38.487 -0.022 0.000 1.116 22 N HN 0.426 nan 8.380 nan 0.000 0.499 23 H N -0.374 118.667 119.070 -0.048 0.000 2.421 23 H HA 0.050 4.600 4.556 -0.011 0.000 0.298 23 H C 1.133 176.412 175.328 -0.082 0.000 1.087 23 H CA 1.283 57.276 56.048 -0.092 0.000 1.330 23 H CB -0.167 29.521 29.762 -0.123 0.000 1.388 23 H HN 0.294 nan 8.280 nan 0.000 0.526 24 E N 0.159 120.018 120.200 -0.568 0.000 2.267 24 E HA -0.159 4.184 4.350 -0.011 0.000 0.197 24 E C 1.579 178.094 176.600 -0.142 0.000 0.998 24 E CA 1.294 57.510 56.400 -0.307 0.000 0.830 24 E CB -0.094 29.414 29.700 -0.319 0.000 0.751 24 E HN 0.637 nan 8.360 nan 0.000 0.491 25 M N 0.149 119.675 119.600 -0.123 0.000 2.556 25 M HA 0.109 4.582 4.480 -0.011 0.000 0.245 25 M C 0.179 176.450 176.300 -0.049 0.000 1.128 25 M CA 0.340 55.597 55.300 -0.070 0.000 1.069 25 M CB 0.502 33.066 32.600 -0.060 0.000 1.469 25 M HN -0.051 nan 8.290 nan 0.000 0.494 26 L N -0.634 120.560 121.223 -0.049 0.000 2.319 26 L HA 0.494 4.827 4.340 -0.011 0.000 0.267 26 L C -0.445 176.396 176.870 -0.049 0.000 1.011 26 L CA -0.800 54.014 54.840 -0.044 0.000 0.818 26 L CB 1.976 44.006 42.059 -0.047 0.000 1.316 26 L HN -0.058 nan 8.230 nan 0.000 0.432 27 E N -0.347 119.825 120.200 -0.046 0.000 2.277 27 E HA 0.601 4.944 4.350 -0.011 0.000 0.266 27 E C 0.004 176.577 176.600 -0.044 0.000 0.901 27 E CA -0.122 56.255 56.400 -0.040 0.000 0.782 27 E CB 2.143 31.828 29.700 -0.025 0.000 1.228 27 E HN 0.773 nan 8.360 nan 0.000 0.424 28 G N 2.261 111.046 108.800 -0.025 0.000 2.566 28 G HA2 -0.369 3.584 3.960 -0.011 0.000 0.280 28 G HA3 -0.369 3.584 3.960 -0.011 0.000 0.280 28 G C 0.564 175.483 174.900 0.032 0.000 1.225 28 G CA 0.380 45.481 45.100 0.003 0.000 0.966 28 G HN 0.616 nan 8.290 nan 0.000 0.560 29 N N 1.437 120.159 118.700 0.037 0.000 2.364 29 N HA -0.030 4.703 4.740 -0.011 0.000 0.183 29 N C 1.893 177.460 175.510 0.095 0.000 1.022 29 N CA 1.467 54.587 53.050 0.116 0.000 0.883 29 N CB -0.193 38.282 38.487 -0.019 0.000 0.965 29 N HN 0.615 nan 8.380 nan 0.000 0.438 30 E N 0.691 120.893 120.200 0.003 0.000 2.409 30 E HA -0.055 4.289 4.350 -0.011 0.000 0.198 30 E C 1.525 178.077 176.600 -0.080 0.000 1.024 30 E CA 0.228 56.621 56.400 -0.011 0.000 0.861 30 E CB -0.044 29.648 29.700 -0.014 0.000 0.788 30 E HN 0.469 nan 8.360 nan 0.000 0.521 31 R N -0.155 120.197 120.500 -0.245 0.000 2.189 31 R HA -0.071 4.262 4.340 -0.011 0.000 0.223 31 R C 0.243 176.245 176.300 -0.497 0.000 1.092 31 R CA 0.786 56.612 56.100 -0.455 0.000 0.989 31 R CB -0.043 29.799 30.300 -0.763 0.000 0.876 31 R HN 0.111 nan 8.270 nan 0.000 0.457 32 Y N 0.484 120.797 120.300 0.022 0.000 2.509 32 Y HA 0.301 4.844 4.550 -0.011 0.000 0.341 32 Y C 0.146 176.051 175.900 0.008 0.000 1.038 32 Y CA -1.516 56.582 58.100 -0.004 0.000 1.089 32 Y CB 1.364 39.813 38.460 -0.018 0.000 1.241 32 Y HN -0.004 nan 8.280 nan 0.000 0.468 33 E N 0.383 120.659 120.200 0.127 0.000 2.416 33 E HA 0.865 5.208 4.350 -0.011 0.000 0.273 33 E C -0.556 175.875 176.600 -0.281 0.000 0.935 33 E CA -1.199 55.222 56.400 0.035 0.000 0.784 33 E CB 2.752 32.560 29.700 0.180 0.000 1.301 33 E HN 0.879 nan 8.360 nan 0.000 0.454 34 G N 0.066 108.439 108.800 -0.712 0.000 2.346 34 G HA2 -0.158 3.795 3.960 -0.011 0.000 0.294 34 G HA3 -0.158 3.795 3.960 -0.011 0.000 0.294 34 G C -0.622 173.500 174.900 -1.296 0.000 1.294 34 G CA -0.285 43.852 45.100 -1.606 0.000 0.962 34 G HN 0.612 nan 8.290 nan 0.000 0.508 35 Y N -0.032 119.476 120.300 -1.320 0.000 2.145 35 Y HA -0.046 4.499 4.550 -0.008 0.000 0.286 35 Y C 2.973 178.781 175.900 -0.153 0.000 1.145 35 Y CA 3.031 60.814 58.100 -0.529 0.000 1.148 35 Y CB -0.435 37.951 38.460 -0.124 0.000 0.981 35 Y HN 0.539 nan 8.280 nan 0.000 0.507 36 C N -0.882 118.495 119.300 0.129 0.000 2.448 36 C HA -0.058 4.395 4.460 -0.011 0.000 0.280 36 C C 2.738 177.679 174.990 -0.082 0.000 1.398 36 C CA 0.791 59.841 59.018 0.053 0.000 1.774 36 C CB -1.130 26.683 27.740 0.122 0.000 1.888 36 C HN 0.503 nan 8.230 nan 0.000 0.519 37 V N 1.222 121.081 119.914 -0.093 0.000 2.307 37 V HA -0.184 3.929 4.120 -0.011 0.000 0.245 37 V C 2.111 178.206 176.094 0.001 0.000 1.045 37 V CA 2.202 64.490 62.300 -0.020 0.000 1.024 37 V CB -0.680 31.148 31.823 0.009 0.000 0.651 37 V HN 0.422 nan 8.190 nan 0.000 0.449 38 D N -0.009 120.376 120.400 -0.025 0.000 2.117 38 D HA -0.145 4.488 4.640 -0.011 0.000 0.197 38 D C 1.939 178.176 176.300 -0.106 0.000 0.987 38 D CA 1.061 55.063 54.000 0.004 0.000 0.829 38 D CB -0.372 40.490 40.800 0.103 0.000 0.961 38 D HN 0.307 nan 8.370 nan 0.000 0.460 39 L N 0.897 121.978 121.223 -0.236 0.000 2.046 39 L HA -0.070 4.263 4.340 -0.011 0.000 0.208 39 L C 2.097 178.832 176.870 -0.225 0.000 1.077 39 L CA 1.638 56.310 54.840 -0.281 0.000 0.747 39 L CB -0.859 40.955 42.059 -0.408 0.000 0.896 39 L HN -0.015 nan 8.230 nan 0.000 0.432 40 A N -0.557 122.137 122.820 -0.210 0.000 1.908 40 A HA -0.151 4.162 4.320 -0.011 0.000 0.218 40 A C 2.461 179.793 177.584 -0.420 0.000 1.181 40 A CA 1.953 53.803 52.037 -0.312 0.000 0.627 40 A CB -1.163 17.687 19.000 -0.251 0.000 0.818 40 A HN 0.566 nan 8.150 nan 0.000 0.445 41 A N -0.486 122.240 122.820 -0.156 0.000 1.902 41 A HA -0.151 4.162 4.320 -0.011 0.000 0.217 41 A C 1.974 179.511 177.584 -0.077 0.000 1.181 41 A CA 1.660 53.685 52.037 -0.019 0.000 0.623 41 A CB -0.419 18.644 19.000 0.105 0.000 0.818 41 A HN 0.494 nan 8.150 nan 0.000 0.443 42 E N -0.153 120.005 120.200 -0.070 0.000 2.072 42 E HA -0.124 4.219 4.350 -0.011 0.000 0.191 42 E C 2.011 178.610 176.600 -0.002 0.000 0.985 42 E CA 1.067 57.468 56.400 0.002 0.000 0.801 42 E CB -0.358 29.320 29.700 -0.037 0.000 0.750 42 E HN 0.730 nan 8.360 nan 0.000 0.452 43 I N 1.234 121.715 120.570 -0.149 0.000 2.202 43 I HA -0.237 3.926 4.170 -0.011 0.000 0.242 43 I C 2.556 178.440 176.117 -0.388 0.000 1.091 43 I CA 1.041 62.236 61.300 -0.174 0.000 1.368 43 I CB -0.342 37.576 38.000 -0.138 0.000 1.058 43 I HN -0.010 nan 8.210 nan 0.000 0.410 44 A N 0.663 123.085 122.820 -0.663 0.000 1.908 44 A HA -0.289 4.024 4.320 -0.011 0.000 0.218 44 A C 2.377 179.557 177.584 -0.673 0.000 1.181 44 A CA 2.083 53.386 52.037 -1.224 0.000 0.627 44 A CB -0.577 17.950 19.000 -0.788 0.000 0.818 44 A HN 0.370 nan 8.150 nan 0.000 0.445 45 K N -1.545 118.667 120.400 -0.313 0.000 2.097 45 K HA -0.198 4.115 4.320 -0.011 0.000 0.206 45 K C 1.684 178.131 176.600 -0.255 0.000 1.049 45 K CA 1.721 57.881 56.287 -0.211 0.000 0.933 45 K CB -0.207 32.212 32.500 -0.134 0.000 0.717 45 K HN 0.653 nan 8.250 nan 0.000 0.442 46 H N -1.823 117.129 119.070 -0.197 0.000 2.544 46 H HA 0.106 4.656 4.556 -0.010 0.000 0.269 46 H C 1.158 176.422 175.328 -0.107 0.000 0.970 46 H CA 0.851 56.826 56.048 -0.122 0.000 1.219 46 H CB 0.415 30.122 29.762 -0.092 0.000 1.421 46 H HN 0.198 nan 8.280 nan 0.000 0.555 47 C N -0.409 118.840 119.300 -0.085 0.000 3.038 47 C HA 0.420 4.874 4.460 -0.011 0.000 0.279 47 C C 1.525 176.521 174.990 0.011 0.000 1.276 47 C CA 0.354 59.374 59.018 0.004 0.000 1.697 47 C CB -0.500 27.327 27.740 0.145 0.000 2.032 47 C HN 0.786 nan 8.230 nan 0.000 0.636 48 G N 2.127 110.864 108.800 -0.106 0.000 2.272 48 G HA2 -0.236 3.717 3.960 -0.011 0.000 0.280 48 G HA3 -0.236 3.717 3.960 -0.011 0.000 0.280 48 G C -0.337 174.603 174.900 0.067 0.000 1.067 48 G CA 0.650 45.727 45.100 -0.038 0.000 0.902 48 G HN 0.776 nan 8.290 nan 0.000 0.500 49 F N -1.396 118.578 119.950 0.040 0.000 2.593 49 F HA 0.908 5.428 4.527 -0.012 0.000 0.320 49 F C -0.256 175.620 175.800 0.126 0.000 1.060 49 F CA -2.563 55.473 58.000 0.061 0.000 0.940 49 F CB 1.389 40.416 39.000 0.045 0.000 1.268 49 F HN 0.240 nan 8.300 nan 0.000 0.475 50 K N 1.778 122.460 120.400 0.471 0.000 2.123 50 K HA 0.668 4.981 4.320 -0.011 0.000 0.259 50 K C -1.935 174.962 176.600 0.496 0.000 0.960 50 K CA -0.506 56.007 56.287 0.375 0.000 0.872 50 K CB 1.639 34.236 32.500 0.162 0.000 1.079 50 K HN 0.885 nan 8.250 nan 0.000 0.440 51 Y N -0.744 119.680 120.300 0.207 0.000 2.571 51 Y HA 0.599 5.143 4.550 -0.011 0.000 0.341 51 Y C -1.724 174.232 175.900 0.094 0.000 1.076 51 Y CA -1.360 56.841 58.100 0.168 0.000 1.029 51 Y CB 1.443 40.075 38.460 0.286 0.000 1.308 51 Y HN 0.434 nan 8.280 nan 0.000 0.461 52 K N 2.922 123.383 120.400 0.102 0.000 2.358 52 K HA 0.514 4.827 4.320 -0.011 0.000 0.260 52 K C -1.269 175.396 176.600 0.110 0.000 0.956 52 K CA -0.583 55.721 56.287 0.028 0.000 0.834 52 K CB 1.360 33.871 32.500 0.019 0.000 1.102 52 K HN 0.826 nan 8.250 nan 0.000 0.431 53 L N 3.065 124.353 121.223 0.109 0.000 2.367 53 L HA 0.366 4.700 4.340 -0.011 0.000 0.275 53 L C 0.329 177.198 176.870 -0.003 0.000 1.129 53 L CA -0.162 54.715 54.840 0.062 0.000 0.839 53 L CB 0.776 42.860 42.059 0.041 0.000 1.133 53 L HN 0.718 nan 8.230 nan 0.000 0.453 54 T N 1.016 115.528 114.554 -0.071 0.000 2.921 54 T HA 0.523 4.866 4.350 -0.011 0.000 0.297 54 T C -0.470 174.149 174.700 -0.136 0.000 1.013 54 T CA -0.872 61.189 62.100 -0.066 0.000 0.990 54 T CB 1.544 70.399 68.868 -0.021 0.000 1.023 54 T HN 0.138 nan 8.240 nan 0.000 0.447 55 I N 3.608 124.098 120.570 -0.134 0.000 2.416 55 I HA 0.209 4.372 4.170 -0.011 0.000 0.288 55 I C 1.151 177.217 176.117 -0.085 0.000 1.051 55 I CA -1.103 60.112 61.300 -0.142 0.000 1.375 55 I CB 0.942 38.876 38.000 -0.110 0.000 1.407 55 I HN 0.691 nan 8.210 nan 0.000 0.516 56 V N 7.648 127.502 119.914 -0.100 0.000 2.644 56 V HA 0.034 4.148 4.120 -0.011 0.000 0.305 56 V C 1.598 177.664 176.094 -0.047 0.000 1.053 56 V CA 0.937 63.195 62.300 -0.071 0.000 1.186 56 V CB 0.999 32.766 31.823 -0.093 0.000 0.895 56 V HN 1.032 nan 8.190 nan 0.000 0.490 57 G N 4.794 113.581 108.800 -0.021 0.000 2.422 57 G HA2 -0.213 3.740 3.960 -0.011 0.000 0.218 57 G HA3 -0.213 3.740 3.960 -0.011 0.000 0.218 57 G C 0.904 175.801 174.900 -0.005 0.000 1.146 57 G CA 0.882 45.977 45.100 -0.008 0.000 0.769 57 G HN 0.994 nan 8.290 nan 0.000 0.547 58 D N -0.827 119.572 120.400 -0.001 0.000 2.349 58 D HA 0.199 4.833 4.640 -0.011 0.000 0.215 58 D C 1.731 178.030 176.300 -0.001 0.000 1.016 58 D CA 0.612 54.617 54.000 0.008 0.000 0.870 58 D CB -0.641 40.174 40.800 0.024 0.000 0.917 58 D HN 0.488 nan 8.370 nan 0.000 0.524 59 G N 0.202 108.984 108.800 -0.029 0.000 2.160 59 G HA2 -0.321 3.632 3.960 -0.011 0.000 0.251 59 G HA3 -0.321 3.632 3.960 -0.011 0.000 0.251 59 G C 0.045 174.905 174.900 -0.066 0.000 1.008 59 G CA 0.477 45.545 45.100 -0.054 0.000 0.724 59 G HN 0.500 nan 8.290 nan 0.000 0.514 60 K N -1.717 118.650 120.400 -0.054 0.000 2.238 60 K HA 0.627 4.940 4.320 -0.011 0.000 0.239 60 K C 0.620 177.176 176.600 -0.073 0.000 0.987 60 K CA -1.067 55.220 56.287 -0.001 0.000 0.857 60 K CB 1.198 33.745 32.500 0.078 0.000 1.154 60 K HN 0.005 nan 8.250 nan 0.000 0.439 61 Y N 0.357 120.695 120.300 0.063 0.000 2.177 61 Y HA 0.102 4.646 4.550 -0.009 0.000 0.291 61 Y C 1.089 177.046 175.900 0.096 0.000 1.117 61 Y CA 1.095 59.231 58.100 0.060 0.000 1.114 61 Y CB 0.592 39.089 38.460 0.061 0.000 1.017 61 Y HN 0.772 nan 8.280 nan 0.000 0.505 62 G N -0.681 108.303 108.800 0.307 0.000 2.026 62 G HA2 0.486 4.439 3.960 -0.011 0.000 0.208 62 G HA3 0.486 4.439 3.960 -0.011 0.000 0.208 62 G C -1.781 173.355 174.900 0.392 0.000 1.640 62 G CA -0.375 44.928 45.100 0.340 0.000 0.946 62 G HN 0.401 nan 8.290 nan 0.000 0.709 63 A N 2.385 125.388 122.820 0.304 0.000 2.515 63 A HA 0.953 5.266 4.320 -0.011 0.000 0.296 63 A C -0.216 177.189 177.584 -0.299 0.000 1.094 63 A CA -0.861 51.214 52.037 0.065 0.000 0.718 63 A CB 1.849 20.854 19.000 0.007 0.000 1.307 63 A HN 1.036 nan 8.150 nan 0.000 0.408 64 R N 1.238 121.237 120.500 -0.834 0.000 2.312 64 R HA 0.260 4.593 4.340 -0.011 0.000 0.311 64 R C -1.006 175.021 176.300 -0.456 0.000 1.004 64 R CA -0.467 55.023 56.100 -1.017 0.000 0.902 64 R CB 0.799 30.169 30.300 -1.550 0.000 1.073 64 R HN 0.851 nan 8.270 nan 0.000 0.457 65 D N 3.323 123.543 120.400 -0.300 0.000 2.383 65 D HA 0.033 4.666 4.640 -0.011 0.000 0.252 65 D C 0.635 176.844 176.300 -0.153 0.000 1.166 65 D CA 0.171 54.072 54.000 -0.165 0.000 0.879 65 D CB 1.602 42.343 40.800 -0.098 0.000 1.164 65 D HN 0.713 nan 8.370 nan 0.000 0.462 66 A N 4.348 127.100 122.820 -0.114 0.000 1.972 66 A HA -0.187 4.126 4.320 -0.011 0.000 0.219 66 A C 1.651 179.198 177.584 -0.062 0.000 1.169 66 A CA 1.377 53.361 52.037 -0.089 0.000 0.635 66 A CB -0.050 18.913 19.000 -0.061 0.000 0.810 66 A HN 0.601 nan 8.150 nan 0.000 0.446 67 D N -0.698 119.671 120.400 -0.051 0.000 2.084 67 D HA -0.075 4.559 4.640 -0.011 0.000 0.199 67 D C 2.360 178.639 176.300 -0.034 0.000 0.981 67 D CA 2.349 56.328 54.000 -0.035 0.000 0.841 67 D CB -0.419 40.364 40.800 -0.027 0.000 0.997 67 D HN 0.532 nan 8.370 nan 0.000 0.454 68 T N -2.142 112.389 114.554 -0.040 0.000 3.088 68 T HA 0.024 4.367 4.350 -0.011 0.000 0.259 68 T C 0.814 175.497 174.700 -0.028 0.000 1.122 68 T CA 0.232 62.314 62.100 -0.030 0.000 1.095 68 T CB 0.105 68.956 68.868 -0.028 0.000 0.930 68 T HN -0.128 nan 8.240 nan 0.000 0.508 69 K N 0.197 120.560 120.400 -0.062 0.000 3.274 69 K HA -0.122 4.192 4.320 -0.011 0.000 0.300 69 K C -0.103 176.456 176.600 -0.068 0.000 1.230 69 K CA 0.384 56.621 56.287 -0.084 0.000 0.884 69 K CB -2.581 29.908 32.500 -0.019 0.000 1.242 69 K HN 0.623 nan 8.250 nan 0.000 0.467 70 I N 0.412 120.957 120.570 -0.042 0.000 2.395 70 I HA 0.113 4.276 4.170 -0.011 0.000 0.289 70 I C 0.682 176.818 176.117 0.033 0.000 1.023 70 I CA -0.599 60.756 61.300 0.093 0.000 1.350 70 I CB 0.447 38.478 38.000 0.053 0.000 1.409 70 I HN -0.031 nan 8.210 nan 0.000 0.507 71 W N 6.380 127.839 121.300 0.266 0.000 2.287 71 W HA 0.200 4.852 4.660 -0.013 0.000 0.313 71 W C 0.480 177.118 176.519 0.198 0.000 1.267 71 W CA -0.185 57.258 57.345 0.163 0.000 1.201 71 W CB 0.534 30.008 29.460 0.024 0.000 1.196 71 W HN 0.520 nan 8.180 nan 0.000 0.536 72 N N 1.727 120.633 118.700 0.342 0.000 2.725 72 N HA 0.781 5.514 4.740 -0.011 0.000 0.312 72 N C 0.599 176.244 175.510 0.224 0.000 1.295 72 N CA 0.088 53.279 53.050 0.236 0.000 0.914 72 N CB -0.014 38.554 38.487 0.135 0.000 1.177 72 N HN 0.689 nan 8.380 nan 0.000 0.601 73 G N -0.775 108.107 108.800 0.138 0.000 2.645 73 G HA2 -0.307 3.646 3.960 -0.011 0.000 0.246 73 G HA3 -0.307 3.646 3.960 -0.011 0.000 0.246 73 G C 0.623 175.555 174.900 0.054 0.000 1.322 73 G CA 0.484 45.635 45.100 0.085 0.000 0.898 73 G HN 0.668 nan 8.290 nan 0.000 0.573 74 M N -0.542 119.059 119.600 0.003 0.000 2.213 74 M HA -0.081 4.392 4.480 -0.011 0.000 0.263 74 M C 2.766 179.036 176.300 -0.050 0.000 1.062 74 M CA 1.871 57.148 55.300 -0.039 0.000 1.105 74 M CB -0.442 32.115 32.600 -0.073 0.000 1.385 74 M HN 0.382 nan 8.290 nan 0.000 0.417 75 V N 0.098 120.000 119.914 -0.020 0.000 2.295 75 V HA -0.202 3.912 4.120 -0.011 0.000 0.246 75 V C 2.557 178.541 176.094 -0.183 0.000 1.049 75 V CA 2.218 64.428 62.300 -0.151 0.000 1.024 75 V CB -1.608 30.116 31.823 -0.165 0.000 0.648 75 V HN 0.621 nan 8.190 nan 0.000 0.447 76 G N -0.488 108.330 108.800 0.031 0.000 2.422 76 G HA2 -0.206 3.747 3.960 -0.011 0.000 0.218 76 G HA3 -0.206 3.747 3.960 -0.011 0.000 0.218 76 G C 1.445 176.380 174.900 0.058 0.000 1.146 76 G CA 0.644 45.802 45.100 0.097 0.000 0.769 76 G HN 0.522 nan 8.290 nan 0.000 0.547 77 E N 0.358 120.580 120.200 0.037 0.000 2.118 77 E HA -0.076 4.267 4.350 -0.011 0.000 0.195 77 E C 2.627 179.192 176.600 -0.058 0.000 0.992 77 E CA 0.603 57.011 56.400 0.014 0.000 0.804 77 E CB -0.213 29.478 29.700 -0.014 0.000 0.741 77 E HN 0.451 nan 8.360 nan 0.000 0.458 78 L N 0.331 121.471 121.223 -0.139 0.000 2.044 78 L HA -0.118 4.215 4.340 -0.011 0.000 0.205 78 L C 2.621 179.345 176.870 -0.244 0.000 1.075 78 L CA 0.590 55.316 54.840 -0.191 0.000 0.747 78 L CB -0.505 41.406 42.059 -0.247 0.000 0.903 78 L HN -0.036 nan 8.230 nan 0.000 0.435 79 V N -0.876 118.805 119.914 -0.388 0.000 2.392 79 V HA -0.297 3.816 4.120 -0.011 0.000 0.249 79 V C 1.811 177.614 176.094 -0.485 0.000 1.059 79 V CA 1.796 63.762 62.300 -0.557 0.000 1.051 79 V CB -0.591 30.707 31.823 -0.875 0.000 0.658 79 V HN 0.377 nan 8.190 nan 0.000 0.455 80 Y N -0.089 120.189 120.300 -0.037 0.000 2.457 80 Y HA 0.479 5.023 4.550 -0.011 0.000 0.263 80 Y C 1.791 177.676 175.900 -0.025 0.000 1.164 80 Y CA -0.042 58.050 58.100 -0.013 0.000 1.274 80 Y CB -0.118 38.350 38.460 0.013 0.000 1.097 80 Y HN 0.287 nan 8.280 nan 0.000 0.523 81 G N 0.152 108.972 108.800 0.033 0.000 2.136 81 G HA2 -0.277 3.676 3.960 -0.011 0.000 0.242 81 G HA3 -0.277 3.676 3.960 -0.011 0.000 0.242 81 G C 1.229 176.134 174.900 0.009 0.000 0.989 81 G CA 0.389 45.492 45.100 0.004 0.000 0.682 81 G HN 0.231 nan 8.290 nan 0.000 0.522 82 K N -0.275 120.138 120.400 0.021 0.000 2.305 82 K HA 0.503 4.816 4.320 -0.011 0.000 0.199 82 K C 1.196 177.787 176.600 -0.015 0.000 1.047 82 K CA 1.261 57.556 56.287 0.013 0.000 0.976 82 K CB 0.225 32.744 32.500 0.031 0.000 0.765 82 K HN 1.194 nan 8.250 nan 0.000 0.474 83 A N 0.711 123.509 122.820 -0.038 0.000 2.515 83 A HA 0.457 4.770 4.320 -0.011 0.000 0.296 83 A C -0.451 177.082 177.584 -0.085 0.000 1.094 83 A CA -0.658 51.343 52.037 -0.059 0.000 0.718 83 A CB 1.276 20.237 19.000 -0.065 0.000 1.307 83 A HN -0.076 nan 8.150 nan 0.000 0.408 84 D N -0.160 120.181 120.400 -0.100 0.000 2.355 84 D HA 0.224 4.857 4.640 -0.011 0.000 0.206 84 D C -0.065 176.144 176.300 -0.152 0.000 1.010 84 D CA 1.115 55.036 54.000 -0.131 0.000 0.875 84 D CB 0.846 41.553 40.800 -0.156 0.000 0.966 84 D HN 0.462 nan 8.370 nan 0.000 0.512 85 I N -0.091 120.396 120.570 -0.139 0.000 2.785 85 I HA 0.391 4.554 4.170 -0.011 0.000 0.293 85 I C -2.048 174.004 176.117 -0.108 0.000 1.446 85 I CA -0.736 60.484 61.300 -0.134 0.000 1.028 85 I CB 2.032 39.947 38.000 -0.143 0.000 1.349 85 I HN -0.206 nan 8.210 nan 0.000 0.438 86 A N 8.080 130.836 122.820 -0.106 0.000 2.271 86 A HA 0.791 5.104 4.320 -0.011 0.000 0.317 86 A C -0.952 176.604 177.584 -0.047 0.000 1.245 86 A CA -0.423 51.565 52.037 -0.083 0.000 0.857 86 A CB 0.565 19.511 19.000 -0.091 0.000 1.175 86 A HN 0.567 nan 8.150 nan 0.000 0.512 87 I N 2.587 123.123 120.570 -0.057 0.000 2.464 87 I HA 0.601 4.764 4.170 -0.011 0.000 0.277 87 I C 0.207 176.287 176.117 -0.062 0.000 1.040 87 I CA 0.066 61.325 61.300 -0.069 0.000 1.153 87 I CB 1.153 39.086 38.000 -0.111 0.000 1.274 87 I HN 0.794 nan 8.210 nan 0.000 0.469 88 A N 7.519 130.335 122.820 -0.006 0.000 2.566 88 A HA 0.674 4.987 4.320 -0.011 0.000 0.290 88 A C -2.819 174.708 177.584 -0.096 0.000 1.071 88 A CA -0.948 51.056 52.037 -0.055 0.000 0.658 88 A CB 1.291 20.240 19.000 -0.084 0.000 1.285 88 A HN 0.341 nan 8.150 nan 0.000 0.427 89 P HA 0.261 nan 4.420 nan 0.000 0.235 89 P C -0.800 176.030 177.300 -0.783 0.000 1.765 89 P CA 0.297 62.620 63.100 -1.295 0.000 1.034 89 P CB -0.445 30.246 31.700 -1.682 0.000 1.984 90 L N 2.188 123.264 121.223 -0.244 0.000 2.262 90 L HA 0.346 4.679 4.340 -0.011 0.000 0.288 90 L C 0.061 177.059 176.870 0.213 0.000 1.035 90 L CA -0.009 54.903 54.840 0.119 0.000 0.820 90 L CB 0.986 43.204 42.059 0.264 0.000 1.204 90 L HN -0.056 nan 8.230 nan 0.000 0.424 91 T N 6.222 120.869 114.554 0.156 0.000 2.870 91 T HA 0.342 4.685 4.350 -0.011 0.000 0.300 91 T C 0.559 175.146 174.700 -0.188 0.000 0.989 91 T CA 0.016 62.154 62.100 0.063 0.000 1.139 91 T CB 0.134 69.005 68.868 0.006 0.000 0.920 91 T HN 0.395 nan 8.240 nan 0.000 0.537 92 I N 4.526 124.810 120.570 -0.476 0.000 2.494 92 I HA 0.178 4.341 4.170 -0.011 0.000 0.289 92 I C 1.156 177.014 176.117 -0.432 0.000 1.106 92 I CA -0.011 60.745 61.300 -0.907 0.000 1.369 92 I CB -0.008 37.521 38.000 -0.785 0.000 1.410 92 I HN 0.698 nan 8.210 nan 0.000 0.523 93 T N 2.858 117.234 114.554 -0.296 0.000 2.901 93 T HA 0.336 4.679 4.350 -0.011 0.000 0.293 93 T C 0.496 175.184 174.700 -0.020 0.000 1.084 93 T CA -0.902 61.141 62.100 -0.094 0.000 1.008 93 T CB 1.901 70.770 68.868 0.003 0.000 1.170 93 T HN 0.365 nan 8.240 nan 0.000 0.509 94 L N 2.688 123.912 121.223 0.002 0.000 1.994 94 L HA -0.005 4.328 4.340 -0.011 0.000 0.208 94 L C 2.714 179.631 176.870 0.079 0.000 1.071 94 L CA 2.635 57.491 54.840 0.026 0.000 0.745 94 L CB -1.035 41.032 42.059 0.014 0.000 0.892 94 L HN 0.794 nan 8.230 nan 0.000 0.431 95 V N -1.955 118.027 119.914 0.112 0.000 2.332 95 V HA -0.264 3.849 4.120 -0.011 0.000 0.248 95 V C 2.582 178.826 176.094 0.250 0.000 1.055 95 V CA 2.073 64.494 62.300 0.201 0.000 1.038 95 V CB -1.071 30.892 31.823 0.233 0.000 0.651 95 V HN 0.508 nan 8.190 nan 0.000 0.450 96 R N 0.412 121.040 120.500 0.214 0.000 2.073 96 R HA -0.092 4.242 4.340 -0.011 0.000 0.229 96 R C 2.431 178.811 176.300 0.133 0.000 1.120 96 R CA 1.553 57.719 56.100 0.110 0.000 0.967 96 R CB -0.402 30.067 30.300 0.282 0.000 0.862 96 R HN 0.658 nan 8.270 nan 0.000 0.436 97 E N 1.449 121.791 120.200 0.238 0.000 2.204 97 E HA -0.190 4.153 4.350 -0.011 0.000 0.195 97 E C 1.292 177.938 176.600 0.077 0.000 0.990 97 E CA 1.355 57.892 56.400 0.229 0.000 0.821 97 E CB 0.084 29.881 29.700 0.162 0.000 0.750 97 E HN 0.334 nan 8.360 nan 0.000 0.477 98 E N -0.700 119.530 120.200 0.051 0.000 2.204 98 E HA -0.122 4.221 4.350 -0.011 0.000 0.194 98 E C 1.853 178.432 176.600 -0.035 0.000 0.989 98 E CA 1.396 57.810 56.400 0.023 0.000 0.824 98 E CB 0.206 29.941 29.700 0.059 0.000 0.756 98 E HN 0.408 nan 8.360 nan 0.000 0.477 99 V N -1.457 118.385 119.914 -0.120 0.000 3.635 99 V HA 0.267 4.380 4.120 -0.011 0.000 0.266 99 V C 0.709 176.610 176.094 -0.321 0.000 1.316 99 V CA -0.287 61.867 62.300 -0.243 0.000 1.060 99 V CB -0.223 31.350 31.823 -0.416 0.000 0.820 99 V HN 0.125 nan 8.190 nan 0.000 0.447 100 I N -2.319 118.064 120.570 -0.311 0.000 3.042 100 I HA 0.717 4.880 4.170 -0.011 0.000 0.310 100 I C -1.566 174.386 176.117 -0.277 0.000 1.117 100 I CA -0.786 60.301 61.300 -0.354 0.000 1.003 100 I CB 2.263 39.946 38.000 -0.530 0.000 1.228 100 I HN -0.163 nan 8.210 nan 0.000 0.443 101 D N 2.732 122.972 120.400 -0.266 0.000 2.210 101 D HA 0.538 5.171 4.640 -0.011 0.000 0.249 101 D C -1.248 174.905 176.300 -0.244 0.000 1.062 101 D CA 0.449 54.358 54.000 -0.152 0.000 0.891 101 D CB 1.561 42.303 40.800 -0.097 0.000 1.186 101 D HN 0.303 nan 8.370 nan 0.000 0.432 102 F N 0.498 120.433 119.950 -0.026 0.000 2.520 102 F HA 0.221 4.743 4.527 -0.009 0.000 0.322 102 F C 0.932 176.742 175.800 0.016 0.000 1.103 102 F CA -0.878 57.121 58.000 -0.001 0.000 0.926 102 F CB 1.524 40.521 39.000 -0.004 0.000 1.154 102 F HN 0.151 nan 8.300 nan 0.000 0.453 103 S N 2.833 118.682 115.700 0.249 0.000 2.596 103 S HA 0.304 4.767 4.470 -0.011 0.000 0.260 103 S C 0.071 174.767 174.600 0.161 0.000 1.336 103 S CA -0.994 57.312 58.200 0.177 0.000 0.993 103 S CB 0.515 63.822 63.200 0.178 0.000 0.923 103 S HN 0.412 nan 8.310 nan 0.000 0.567 104 K N 1.437 121.899 120.400 0.104 0.000 2.494 104 K HA 0.193 4.506 4.320 -0.011 0.000 0.273 104 K C -2.473 174.173 176.600 0.078 0.000 0.970 104 K CA -1.393 54.931 56.287 0.062 0.000 0.963 104 K CB -0.765 31.760 32.500 0.042 0.000 0.913 104 K HN 0.495 nan 8.250 nan 0.000 0.502 105 P HA 0.009 nan 4.420 nan 0.000 0.268 105 P C 0.176 177.478 177.300 0.003 0.000 1.204 105 P CA 0.026 63.078 63.100 -0.079 0.000 0.768 105 P CB 0.109 31.704 31.700 -0.176 0.000 0.842 106 F N 0.803 120.808 119.950 0.090 0.000 2.731 106 F HA 0.514 5.035 4.527 -0.009 0.000 0.298 106 F C 0.429 176.302 175.800 0.121 0.000 1.106 106 F CA -0.133 57.941 58.000 0.124 0.000 1.329 106 F CB 0.182 39.298 39.000 0.193 0.000 1.100 106 F HN 0.108 nan 8.300 nan 0.000 0.592 107 M N 0.418 119.803 119.600 -0.359 0.000 2.413 107 M HA 0.459 4.932 4.480 -0.011 0.000 0.287 107 M C -1.391 174.634 176.300 -0.457 0.000 1.186 107 M CA -0.388 54.744 55.300 -0.280 0.000 0.927 107 M CB 2.234 34.735 32.600 -0.165 0.000 1.715 107 M HN -0.077 nan 8.290 nan 0.000 0.478 108 S N 4.543 120.027 115.700 -0.361 0.000 2.654 108 S HA 0.906 5.369 4.470 -0.011 0.000 0.283 108 S C -1.074 173.265 174.600 -0.436 0.000 1.180 108 S CA -0.823 57.150 58.200 -0.378 0.000 1.021 108 S CB 1.561 64.614 63.200 -0.246 0.000 1.018 108 S HN 0.596 nan 8.310 nan 0.000 0.532 109 L N -1.234 119.730 121.223 -0.432 0.000 2.838 109 L HA 0.967 5.301 4.340 -0.011 0.000 0.266 109 L C -0.601 176.090 176.870 -0.298 0.000 1.040 109 L CA -0.667 53.953 54.840 -0.366 0.000 0.906 109 L CB 0.988 42.761 42.059 -0.477 0.000 1.501 109 L HN 0.796 nan 8.230 nan 0.000 0.407 110 G N 0.213 108.871 108.800 -0.237 0.000 2.672 110 G HA2 0.662 4.616 3.960 -0.011 0.000 0.292 110 G HA3 0.662 4.616 3.960 -0.011 0.000 0.292 110 G C -1.013 173.742 174.900 -0.242 0.000 1.375 110 G CA -0.888 44.061 45.100 -0.252 0.000 0.890 110 G HN 0.666 nan 8.290 nan 0.000 0.476 111 I N 1.561 121.930 120.570 -0.335 0.000 2.648 111 I HA 0.293 4.456 4.170 -0.011 0.000 0.284 111 I C 0.897 176.890 176.117 -0.207 0.000 1.153 111 I CA 0.496 61.608 61.300 -0.312 0.000 1.426 111 I CB 1.032 38.709 38.000 -0.538 0.000 1.381 111 I HN 0.591 nan 8.210 nan 0.000 0.571 112 S N 6.304 121.928 115.700 -0.126 0.000 2.685 112 S HA 0.709 5.172 4.470 -0.011 0.000 0.282 112 S C -0.824 173.744 174.600 -0.054 0.000 1.159 112 S CA -0.970 57.186 58.200 -0.073 0.000 0.833 112 S CB 1.749 64.922 63.200 -0.044 0.000 1.151 112 S HN 0.400 nan 8.310 nan 0.000 0.485 113 I N 1.549 122.101 120.570 -0.031 0.000 2.378 113 I HA 0.412 4.576 4.170 -0.011 0.000 0.291 113 I C -0.376 175.742 176.117 0.002 0.000 0.992 113 I CA -0.521 60.760 61.300 -0.032 0.000 1.154 113 I CB 1.783 39.759 38.000 -0.039 0.000 1.315 113 I HN 0.671 nan 8.210 nan 0.000 0.448 114 M N 8.602 128.218 119.600 0.027 0.000 2.205 114 M HA 0.612 5.085 4.480 -0.011 0.000 0.344 114 M C -1.116 175.228 176.300 0.073 0.000 1.085 114 M CA -0.536 54.812 55.300 0.080 0.000 1.001 114 M CB 1.247 33.946 32.600 0.166 0.000 1.626 114 M HN 0.600 nan 8.290 nan 0.000 0.442 115 I N 1.222 121.828 120.570 0.059 0.000 2.740 115 I HA 0.614 4.777 4.170 -0.011 0.000 0.303 115 I C -0.761 175.395 176.117 0.065 0.000 1.044 115 I CA -1.216 60.116 61.300 0.053 0.000 1.064 115 I CB 1.699 39.715 38.000 0.026 0.000 1.249 115 I HN 0.624 nan 8.210 nan 0.000 0.433 116 K N 3.658 124.099 120.400 0.070 0.000 2.448 116 K HA 0.109 4.422 4.320 -0.011 0.000 0.278 116 K C -0.347 176.278 176.600 0.042 0.000 1.009 116 K CA 0.206 56.528 56.287 0.059 0.000 0.995 116 K CB 0.455 32.993 32.500 0.063 0.000 0.917 116 K HN 0.575 nan 8.250 nan 0.000 0.481 117 K N 2.535 122.955 120.400 0.035 0.000 2.491 117 K HA 0.000 4.314 4.320 -0.011 0.000 0.279 117 K C 0.810 177.423 176.600 0.023 0.000 1.026 117 K CA 1.236 57.538 56.287 0.026 0.000 1.070 117 K CB 0.108 32.621 32.500 0.021 0.000 0.887 117 K HN 0.920 nan 8.250 nan 0.000 0.481 118 G N 2.279 111.090 108.800 0.019 0.000 2.194 118 G HA2 -0.241 3.713 3.960 -0.011 0.000 0.236 118 G HA3 -0.241 3.713 3.960 -0.011 0.000 0.236 118 G C 0.172 175.081 174.900 0.016 0.000 0.987 118 G CA -0.035 45.074 45.100 0.016 0.000 0.635 118 G HN 0.580 nan 8.290 nan 0.000 0.520 119 T N 3.841 118.406 114.554 0.019 0.000 2.853 119 T HA 0.445 4.788 4.350 -0.011 0.000 0.298 119 T C -1.560 173.145 174.700 0.008 0.000 0.978 119 T CA 0.098 62.208 62.100 0.017 0.000 1.152 119 T CB 1.584 70.465 68.868 0.022 0.000 0.914 119 T HN 0.213 nan 8.240 nan 0.000 0.539 120 P HA 0.286 nan 4.420 nan 0.000 0.226 120 P C -0.907 176.388 177.300 -0.009 0.000 1.783 120 P CA -0.101 62.998 63.100 -0.001 0.000 0.980 120 P CB -0.271 31.430 31.700 0.000 0.000 1.967 121 I N 1.323 121.886 120.570 -0.013 0.000 2.571 121 I HA 0.194 4.358 4.170 -0.011 0.000 0.289 121 I C 0.863 176.967 176.117 -0.022 0.000 1.115 121 I CA -0.606 60.678 61.300 -0.027 0.000 1.045 121 I CB 2.371 40.344 38.000 -0.044 0.000 1.238 121 I HN 0.052 nan 8.210 nan 0.000 0.424 122 E N 2.853 123.039 120.200 -0.022 0.000 2.490 122 E HA 0.159 4.503 4.350 -0.011 0.000 0.209 122 E C -0.015 176.577 176.600 -0.014 0.000 0.971 122 E CA 0.081 56.472 56.400 -0.014 0.000 0.988 122 E CB 0.983 30.678 29.700 -0.009 0.000 1.029 122 E HN 0.691 nan 8.360 nan 0.000 0.496 123 S N -1.541 114.145 115.700 -0.024 0.000 2.615 123 S HA 0.522 4.985 4.470 -0.011 0.000 0.268 123 S C 0.432 175.016 174.600 -0.026 0.000 1.146 123 S CA -0.372 57.822 58.200 -0.011 0.000 0.818 123 S CB 1.051 64.251 63.200 -0.000 0.000 1.111 123 S HN -0.039 nan 8.310 nan 0.000 0.465 124 A N 0.493 123.328 122.820 0.024 0.000 1.968 124 A HA 0.054 4.367 4.320 -0.011 0.000 0.217 124 A C 1.887 179.477 177.584 0.010 0.000 1.169 124 A CA 1.667 53.732 52.037 0.046 0.000 0.638 124 A CB -1.059 18.105 19.000 0.273 0.000 0.812 124 A HN 0.927 nan 8.150 nan 0.000 0.446 125 E N -0.005 120.202 120.200 0.012 0.000 2.058 125 E HA -0.261 4.082 4.350 -0.011 0.000 0.194 125 E C 1.321 177.899 176.600 -0.035 0.000 0.997 125 E CA 1.507 57.898 56.400 -0.015 0.000 0.801 125 E CB -0.124 29.565 29.700 -0.019 0.000 0.746 125 E HN 0.533 nan 8.360 nan 0.000 0.450 126 D N 0.497 120.871 120.400 -0.045 0.000 2.092 126 D HA -0.186 4.448 4.640 -0.011 0.000 0.193 126 D C 2.088 178.335 176.300 -0.088 0.000 0.994 126 D CA 0.872 54.839 54.000 -0.055 0.000 0.828 126 D CB -0.355 40.415 40.800 -0.051 0.000 0.963 126 D HN 0.217 nan 8.370 nan 0.000 0.450 127 L N 0.776 121.899 121.223 -0.166 0.000 2.042 127 L HA -0.203 4.130 4.340 -0.011 0.000 0.210 127 L C 2.425 179.174 176.870 -0.202 0.000 1.076 127 L CA 1.622 56.267 54.840 -0.325 0.000 0.749 127 L CB -0.574 41.041 42.059 -0.740 0.000 0.893 127 L HN 0.127 nan 8.230 nan 0.000 0.432 128 S N -1.100 114.531 115.700 -0.115 0.000 2.515 128 S HA -0.110 4.354 4.470 -0.011 0.000 0.231 128 S C 1.561 176.171 174.600 0.017 0.000 0.987 128 S CA 0.526 58.740 58.200 0.023 0.000 0.936 128 S CB -0.137 63.100 63.200 0.060 0.000 0.766 128 S HN 0.393 nan 8.310 nan 0.000 0.528 129 K N 0.770 121.162 120.400 -0.014 0.000 2.397 129 K HA 0.198 4.511 4.320 -0.011 0.000 0.202 129 K C -0.000 176.589 176.600 -0.018 0.000 1.022 129 K CA -0.100 56.180 56.287 -0.011 0.000 1.141 129 K CB 0.387 32.879 32.500 -0.014 0.000 0.857 129 K HN 0.672 nan 8.250 nan 0.000 0.514 130 Q N -2.446 117.338 119.800 -0.026 0.000 2.565 130 Q HA 0.255 4.588 4.340 -0.011 0.000 0.294 130 Q C 0.140 176.102 176.000 -0.063 0.000 1.005 130 Q CA -0.854 54.929 55.803 -0.032 0.000 0.771 130 Q CB 1.410 30.133 28.738 -0.025 0.000 1.486 130 Q HN -0.134 nan 8.270 nan 0.000 0.422 131 T N -1.476 113.041 114.554 -0.060 0.000 2.966 131 T HA 0.088 4.431 4.350 -0.011 0.000 0.254 131 T C 0.939 175.607 174.700 -0.053 0.000 0.961 131 T CA 0.822 62.867 62.100 -0.092 0.000 0.915 131 T CB 0.141 68.979 68.868 -0.051 0.000 1.186 131 T HN 0.680 nan 8.240 nan 0.000 0.505 132 E N 0.810 120.998 120.200 -0.020 0.000 2.106 132 E HA 0.072 4.415 4.350 -0.011 0.000 0.192 132 E C 0.111 176.723 176.600 0.021 0.000 0.984 132 E CA 0.908 57.310 56.400 0.003 0.000 0.806 132 E CB -0.089 29.616 29.700 0.007 0.000 0.750 132 E HN 0.590 nan 8.360 nan 0.000 0.458 133 I N 1.622 122.206 120.570 0.023 0.000 2.304 133 I HA 0.288 4.451 4.170 -0.011 0.000 0.291 133 I C 0.082 176.252 176.117 0.087 0.000 1.018 133 I CA -0.782 60.555 61.300 0.061 0.000 1.260 133 I CB 1.371 39.403 38.000 0.053 0.000 1.390 133 I HN 0.088 nan 8.210 nan 0.000 0.475 134 A N 7.077 129.971 122.820 0.123 0.000 2.366 134 A HA 0.628 4.942 4.320 -0.011 0.000 0.249 134 A C -0.833 176.810 177.584 0.098 0.000 1.084 134 A CA 0.092 52.217 52.037 0.146 0.000 0.794 134 A CB 0.313 19.482 19.000 0.282 0.000 1.034 134 A HN 0.727 nan 8.150 nan 0.000 0.491 135 Y N -2.186 118.121 120.300 0.011 0.000 2.558 135 Y HA 0.721 5.266 4.550 -0.007 0.000 0.333 135 Y C -0.068 175.759 175.900 -0.122 0.000 1.125 135 Y CA -0.476 57.454 58.100 -0.284 0.000 1.039 135 Y CB 0.684 39.014 38.460 -0.216 0.000 1.331 135 Y HN 1.177 nan 8.280 nan 0.000 0.456 136 G N 0.181 108.964 108.800 -0.029 0.000 2.619 136 G HA2 0.648 4.601 3.960 -0.011 0.000 0.305 136 G HA3 0.648 4.601 3.960 -0.011 0.000 0.305 136 G C -1.317 173.724 174.900 0.235 0.000 1.330 136 G CA -0.384 44.738 45.100 0.037 0.000 0.789 136 G HN 1.286 nan 8.290 nan 0.000 0.487 137 T N -2.609 112.187 114.554 0.404 0.000 2.812 137 T HA 0.662 5.005 4.350 -0.011 0.000 0.294 137 T C -0.890 174.194 174.700 0.639 0.000 1.159 137 T CA -0.609 61.749 62.100 0.429 0.000 1.008 137 T CB 1.582 70.681 68.868 0.385 0.000 1.289 137 T HN 1.044 nan 8.240 nan 0.000 0.514 138 L N 1.556 123.067 121.223 0.480 0.000 2.426 138 L HA 0.442 4.775 4.340 -0.011 0.000 0.271 138 L C -0.255 176.800 176.870 0.307 0.000 1.169 138 L CA 0.155 55.247 54.840 0.420 0.000 0.836 138 L CB 0.141 42.400 42.059 0.333 0.000 1.112 138 L HN 0.646 nan 8.230 nan 0.000 0.465 139 D N 2.380 122.930 120.400 0.251 0.000 2.345 139 D HA 0.206 4.839 4.640 -0.011 0.000 0.247 139 D C 0.328 176.708 176.300 0.133 0.000 1.108 139 D CA 0.577 54.655 54.000 0.129 0.000 0.894 139 D CB 1.096 41.963 40.800 0.111 0.000 1.203 139 D HN 0.680 nan 8.370 nan 0.000 0.430 140 S N -0.071 115.678 115.700 0.082 0.000 3.748 140 S HA -0.069 4.394 4.470 -0.011 0.000 0.329 140 S C 0.339 175.033 174.600 0.157 0.000 1.104 140 S CA 0.604 58.868 58.200 0.107 0.000 0.954 140 S CB -1.324 61.951 63.200 0.126 0.000 0.910 140 S HN 0.769 nan 8.310 nan 0.000 0.494 141 G N 0.482 109.349 108.800 0.112 0.000 2.733 141 G HA2 0.645 4.598 3.960 -0.011 0.000 0.288 141 G HA3 0.645 4.598 3.960 -0.011 0.000 0.288 141 G C 0.595 175.521 174.900 0.044 0.000 1.373 141 G CA 0.079 45.222 45.100 0.071 0.000 0.895 141 G HN 0.675 nan 8.290 nan 0.000 0.479 142 S N -0.949 114.752 115.700 0.002 0.000 2.419 142 S HA -0.124 4.339 4.470 -0.011 0.000 0.233 142 S C 2.002 176.614 174.600 0.020 0.000 1.016 142 S CA 2.143 60.347 58.200 0.006 0.000 0.974 142 S CB -0.460 62.724 63.200 -0.026 0.000 0.786 142 S HN 0.475 nan 8.310 nan 0.000 0.492 143 T N 2.151 116.719 114.554 0.023 0.000 2.737 143 T HA -0.010 4.333 4.350 -0.011 0.000 0.265 143 T C 1.746 176.609 174.700 0.272 0.000 1.038 143 T CA 1.492 63.651 62.100 0.099 0.000 1.144 143 T CB -0.297 68.618 68.868 0.078 0.000 0.866 143 T HN 0.529 nan 8.240 nan 0.000 0.434 144 K N 0.886 121.418 120.400 0.219 0.000 2.032 144 K HA -0.142 4.171 4.320 -0.011 0.000 0.209 144 K C 2.352 178.962 176.600 0.017 0.000 1.048 144 K CA 1.285 57.700 56.287 0.214 0.000 0.927 144 K CB 0.007 32.567 32.500 0.100 0.000 0.712 144 K HN 0.223 nan 8.250 nan 0.000 0.441 145 E N -0.231 119.955 120.200 -0.024 0.000 2.150 145 E HA -0.175 4.168 4.350 -0.011 0.000 0.193 145 E C 1.773 178.288 176.600 -0.141 0.000 0.985 145 E CA 0.742 57.067 56.400 -0.124 0.000 0.814 145 E CB -0.128 29.535 29.700 -0.062 0.000 0.752 145 E HN 0.327 nan 8.360 nan 0.000 0.466 146 F N 0.680 120.508 119.950 -0.204 0.000 2.069 146 F HA -0.254 4.270 4.527 -0.005 0.000 0.298 146 F C 1.931 177.494 175.800 -0.395 0.000 1.113 146 F CA 1.530 59.336 58.000 -0.323 0.000 1.214 146 F CB -0.382 38.353 39.000 -0.442 0.000 0.978 146 F HN -0.094 nan 8.300 nan 0.000 0.474 147 F N 0.461 120.347 119.950 -0.107 0.000 2.146 147 F HA -0.051 4.468 4.527 -0.014 0.000 0.298 147 F C 2.712 178.144 175.800 -0.613 0.000 1.096 147 F CA 1.663 59.571 58.000 -0.153 0.000 1.275 147 F CB -0.875 38.278 39.000 0.254 0.000 1.008 147 F HN -0.125 nan 8.300 nan 0.000 0.480 148 R N 0.404 120.312 120.500 -0.986 0.000 2.091 148 R HA -0.131 4.202 4.340 -0.011 0.000 0.238 148 R C 1.987 177.844 176.300 -0.738 0.000 1.136 148 R CA 1.350 56.477 56.100 -1.622 0.000 0.959 148 R CB -0.003 29.568 30.300 -1.215 0.000 0.856 148 R HN 0.080 nan 8.270 nan 0.000 0.437 149 R N 0.060 120.273 120.500 -0.478 0.000 2.280 149 R HA 0.120 4.453 4.340 -0.011 0.000 0.195 149 R C 0.699 176.831 176.300 -0.279 0.000 0.935 149 R CA 0.094 56.013 56.100 -0.303 0.000 1.033 149 R CB 0.013 30.170 30.300 -0.239 0.000 0.964 149 R HN 0.034 nan 8.270 nan 0.000 0.489 150 S N 1.954 117.431 115.700 -0.372 0.000 2.549 150 S HA 0.026 4.490 4.470 -0.011 0.000 0.286 150 S C 0.675 175.207 174.600 -0.114 0.000 1.314 150 S CA -0.143 57.865 58.200 -0.321 0.000 1.062 150 S CB 0.569 63.508 63.200 -0.435 0.000 0.865 150 S HN 0.180 nan 8.310 nan 0.000 0.498 151 K N 3.997 124.346 120.400 -0.084 0.000 2.387 151 K HA 0.392 4.706 4.320 -0.011 0.000 0.203 151 K C -0.112 176.475 176.600 -0.022 0.000 1.030 151 K CA 0.015 56.285 56.287 -0.028 0.000 1.099 151 K CB -0.349 32.132 32.500 -0.031 0.000 0.863 151 K HN 0.502 nan 8.250 nan 0.000 0.529 152 I N 1.774 122.327 120.570 -0.030 0.000 2.556 152 I HA 0.035 4.198 4.170 -0.011 0.000 0.284 152 I C 1.510 177.568 176.117 -0.098 0.000 1.114 152 I CA -0.299 60.956 61.300 -0.075 0.000 1.418 152 I CB 1.308 39.251 38.000 -0.095 0.000 1.394 152 I HN 0.255 nan 8.210 nan 0.000 0.552 153 A N 6.547 129.301 122.820 -0.110 0.000 1.869 153 A HA -0.208 4.105 4.320 -0.011 0.000 0.218 153 A C 2.230 179.779 177.584 -0.058 0.000 1.203 153 A CA 2.556 54.555 52.037 -0.063 0.000 0.638 153 A CB -1.063 17.899 19.000 -0.062 0.000 0.831 153 A HN 0.760 nan 8.150 nan 0.000 0.450 154 V N -3.489 116.309 119.914 -0.193 0.000 2.332 154 V HA -0.224 3.890 4.120 -0.011 0.000 0.248 154 V C 2.266 178.409 176.094 0.082 0.000 1.055 154 V CA 2.207 64.422 62.300 -0.142 0.000 1.038 154 V CB -1.447 30.197 31.823 -0.299 0.000 0.651 154 V HN 0.367 nan 8.190 nan 0.000 0.450 155 F N 1.209 121.284 119.950 0.207 0.000 2.234 155 F HA 0.071 4.588 4.527 -0.016 0.000 0.296 155 F C 2.423 178.451 175.800 0.379 0.000 1.089 155 F CA 0.772 58.985 58.000 0.356 0.000 1.343 155 F CB -1.203 37.872 39.000 0.124 0.000 1.040 155 F HN 0.237 nan 8.300 nan 0.000 0.498 156 D N 1.034 121.651 120.400 0.362 0.000 2.104 156 D HA -0.240 4.393 4.640 -0.011 0.000 0.194 156 D C 2.194 178.702 176.300 0.347 0.000 0.994 156 D CA 1.431 55.622 54.000 0.318 0.000 0.830 156 D CB -0.042 40.862 40.800 0.172 0.000 0.959 156 D HN 0.298 nan 8.370 nan 0.000 0.452 157 K N -0.326 120.235 120.400 0.268 0.000 2.057 157 K HA -0.111 4.202 4.320 -0.011 0.000 0.206 157 K C 2.524 179.315 176.600 0.319 0.000 1.050 157 K CA 0.947 57.374 56.287 0.233 0.000 0.935 157 K CB -0.053 32.540 32.500 0.155 0.000 0.715 157 K HN 0.119 nan 8.250 nan 0.000 0.439 158 M N -0.272 119.583 119.600 0.424 0.000 2.080 158 M HA -0.226 4.248 4.480 -0.011 0.000 0.260 158 M C 2.123 178.716 176.300 0.488 0.000 1.068 158 M CA 1.802 57.419 55.300 0.530 0.000 1.109 158 M CB -0.538 32.397 32.600 0.559 0.000 1.342 158 M HN 0.432 nan 8.290 nan 0.000 0.405 159 W N 1.171 122.675 121.300 0.340 0.000 2.358 159 W HA -0.193 4.460 4.660 -0.012 0.000 0.303 159 W C 1.749 178.375 176.519 0.177 0.000 1.208 159 W CA 1.853 59.357 57.345 0.266 0.000 1.274 159 W CB -0.364 29.277 29.460 0.302 0.000 1.138 159 W HN 0.189 nan 8.180 nan 0.000 0.515 160 T N 0.473 115.057 114.554 0.049 0.000 2.720 160 T HA -0.321 4.022 4.350 -0.011 0.000 0.268 160 T C 1.323 175.933 174.700 -0.150 0.000 1.037 160 T CA 2.063 64.102 62.100 -0.101 0.000 1.144 160 T CB -0.982 67.923 68.868 0.061 0.000 0.864 160 T HN 0.391 nan 8.240 nan 0.000 0.444 161 Y N 1.655 121.878 120.300 -0.128 0.000 2.089 161 Y HA -0.112 4.431 4.550 -0.012 0.000 0.282 161 Y C 2.364 178.079 175.900 -0.308 0.000 1.139 161 Y CA 1.325 59.314 58.100 -0.185 0.000 1.123 161 Y CB -0.556 37.807 38.460 -0.160 0.000 0.980 161 Y HN 0.069 nan 8.280 nan 0.000 0.493 162 M N 0.802 119.988 119.600 -0.691 0.000 2.108 162 M HA -0.236 4.237 4.480 -0.011 0.000 0.261 162 M C 2.377 178.240 176.300 -0.729 0.000 1.066 162 M CA 2.361 57.133 55.300 -0.880 0.000 1.107 162 M CB -0.432 31.940 32.600 -0.379 0.000 1.356 162 M HN 0.431 nan 8.290 nan 0.000 0.406 163 R N -0.146 119.903 120.500 -0.752 0.000 2.148 163 R HA -0.058 4.275 4.340 -0.011 0.000 0.227 163 R C 1.317 177.414 176.300 -0.339 0.000 1.103 163 R CA 1.803 57.532 56.100 -0.618 0.000 0.983 163 R CB -0.534 29.099 30.300 -1.112 0.000 0.874 163 R HN 0.338 nan 8.270 nan 0.000 0.451 164 S N -0.228 115.241 115.700 -0.384 0.000 2.559 164 S HA 0.426 4.889 4.470 -0.011 0.000 0.226 164 S C 0.609 175.034 174.600 -0.291 0.000 1.000 164 S CA -0.294 57.750 58.200 -0.260 0.000 0.948 164 S CB 0.811 63.899 63.200 -0.187 0.000 0.870 164 S HN 0.454 nan 8.310 nan 0.000 0.497 165 A N 1.893 124.422 122.820 -0.485 0.000 2.498 165 A HA 0.435 4.748 4.320 -0.011 0.000 0.239 165 A C 0.236 177.657 177.584 -0.272 0.000 1.068 165 A CA 0.064 51.805 52.037 -0.492 0.000 0.766 165 A CB 0.174 18.621 19.000 -0.922 0.000 1.003 165 A HN 0.481 nan 8.150 nan 0.000 0.497 166 E N 1.847 121.950 120.200 -0.163 0.000 2.234 166 E HA 0.432 4.775 4.350 -0.011 0.000 0.266 166 E C -2.150 174.411 176.600 -0.066 0.000 0.877 166 E CA -1.550 54.791 56.400 -0.100 0.000 0.758 166 E CB 1.388 31.047 29.700 -0.069 0.000 1.170 166 E HN 0.742 nan 8.360 nan 0.000 0.415 167 P HA 0.034 nan 4.420 nan 0.000 0.275 167 P C -0.078 177.162 177.300 -0.101 0.000 1.270 167 P CA -0.515 62.545 63.100 -0.068 0.000 0.791 167 P CB 0.554 32.220 31.700 -0.056 0.000 1.089 168 S N -0.755 114.898 115.700 -0.079 0.000 2.558 168 S HA 0.023 4.486 4.470 -0.011 0.000 0.291 168 S C 1.150 175.655 174.600 -0.159 0.000 1.306 168 S CA -0.235 57.913 58.200 -0.087 0.000 1.056 168 S CB -0.153 63.066 63.200 0.032 0.000 0.836 168 S HN 0.347 nan 8.310 nan 0.000 0.504 169 V N 3.077 122.780 119.914 -0.352 0.000 3.647 169 V HA 0.434 4.548 4.120 -0.011 0.000 0.279 169 V C 0.047 175.998 176.094 -0.239 0.000 1.314 169 V CA -0.086 62.042 62.300 -0.288 0.000 1.125 169 V CB -1.071 30.512 31.823 -0.399 0.000 0.907 169 V HN 0.601 nan 8.190 nan 0.000 0.434 170 F N 1.711 121.721 119.950 0.100 0.000 2.385 170 F HA 0.727 5.247 4.527 -0.013 0.000 0.336 170 F C 0.253 176.119 175.800 0.109 0.000 1.100 170 F CA -0.862 57.225 58.000 0.145 0.000 1.116 170 F CB 1.669 40.740 39.000 0.118 0.000 1.166 170 F HN 0.043 nan 8.300 nan 0.000 0.511 171 V N 1.225 121.352 119.914 0.355 0.000 3.001 171 V HA 0.600 4.714 4.120 -0.011 0.000 0.314 171 V C 0.480 176.696 176.094 0.203 0.000 1.099 171 V CA -1.066 61.349 62.300 0.192 0.000 0.989 171 V CB 2.048 33.918 31.823 0.079 0.000 1.040 171 V HN 0.856 nan 8.190 nan 0.000 0.434 172 R N 1.032 121.611 120.500 0.132 0.000 2.173 172 R HA 0.220 4.553 4.340 -0.011 0.000 0.208 172 R C 0.588 176.973 176.300 0.142 0.000 1.035 172 R CA 0.942 57.118 56.100 0.127 0.000 1.004 172 R CB -0.146 30.204 30.300 0.084 0.000 0.917 172 R HN 0.917 nan 8.270 nan 0.000 0.462 173 T N -3.381 111.249 114.554 0.126 0.000 2.896 173 T HA 0.290 4.634 4.350 -0.011 0.000 0.297 173 T C 0.590 175.377 174.700 0.144 0.000 1.108 173 T CA -0.658 61.528 62.100 0.142 0.000 1.004 173 T CB 2.110 71.033 68.868 0.092 0.000 1.159 173 T HN -0.052 nan 8.240 nan 0.000 0.499 174 T N 1.440 116.117 114.554 0.206 0.000 2.720 174 T HA -0.080 4.263 4.350 -0.011 0.000 0.268 174 T C 2.410 177.163 174.700 0.088 0.000 1.037 174 T CA 1.740 63.977 62.100 0.228 0.000 1.144 174 T CB -0.843 68.199 68.868 0.290 0.000 0.864 174 T HN 0.871 nan 8.240 nan 0.000 0.444 175 A N 1.276 124.145 122.820 0.083 0.000 1.948 175 A HA -0.194 4.119 4.320 -0.011 0.000 0.220 175 A C 2.248 179.823 177.584 -0.014 0.000 1.177 175 A CA 1.858 53.922 52.037 0.046 0.000 0.636 175 A CB -0.563 18.467 19.000 0.051 0.000 0.815 175 A HN 0.568 nan 8.150 nan 0.000 0.449 176 E N -0.930 119.249 120.200 -0.036 0.000 2.072 176 E HA -0.088 4.255 4.350 -0.011 0.000 0.190 176 E C 2.174 178.660 176.600 -0.190 0.000 0.982 176 E CA 0.759 57.111 56.400 -0.079 0.000 0.803 176 E CB -0.303 29.372 29.700 -0.043 0.000 0.755 176 E HN 0.568 nan 8.360 nan 0.000 0.453 177 G N 0.643 109.230 108.800 -0.356 0.000 2.418 177 G HA2 -0.227 3.726 3.960 -0.011 0.000 0.217 177 G HA3 -0.227 3.726 3.960 -0.011 0.000 0.217 177 G C 1.664 176.294 174.900 -0.450 0.000 1.158 177 G CA 0.904 45.530 45.100 -0.789 0.000 0.771 177 G HN 0.183 nan 8.290 nan 0.000 0.545 178 V N 1.618 121.387 119.914 -0.241 0.000 2.343 178 V HA -0.151 3.962 4.120 -0.011 0.000 0.247 178 V C 3.331 179.421 176.094 -0.007 0.000 1.051 178 V CA 2.028 64.318 62.300 -0.016 0.000 1.036 178 V CB -0.917 30.939 31.823 0.055 0.000 0.654 178 V HN 0.476 nan 8.190 nan 0.000 0.451 179 A N -0.172 122.622 122.820 -0.042 0.000 1.933 179 A HA -0.257 4.057 4.320 -0.011 0.000 0.218 179 A C 2.410 179.966 177.584 -0.047 0.000 1.175 179 A CA 2.090 54.107 52.037 -0.033 0.000 0.628 179 A CB -0.537 18.438 19.000 -0.042 0.000 0.814 179 A HN 0.494 nan 8.150 nan 0.000 0.444 180 R N -0.548 119.892 120.500 -0.099 0.000 2.073 180 R HA -0.055 4.279 4.340 -0.011 0.000 0.229 180 R C 1.954 178.266 176.300 0.020 0.000 1.120 180 R CA 1.467 57.475 56.100 -0.153 0.000 0.967 180 R CB -0.365 29.666 30.300 -0.448 0.000 0.862 180 R HN 0.293 nan 8.270 nan 0.000 0.436 181 V N 1.175 121.191 119.914 0.170 0.000 2.287 181 V HA -0.293 3.820 4.120 -0.011 0.000 0.248 181 V C 2.382 178.546 176.094 0.116 0.000 1.053 181 V CA 2.097 64.533 62.300 0.226 0.000 1.027 181 V CB -0.507 31.448 31.823 0.219 0.000 0.646 181 V HN 0.392 nan 8.190 nan 0.000 0.447 182 R N -0.091 120.451 120.500 0.070 0.000 2.092 182 R HA -0.097 4.236 4.340 -0.011 0.000 0.231 182 R C 2.149 178.468 176.300 0.032 0.000 1.119 182 R CA 1.221 57.348 56.100 0.045 0.000 0.970 182 R CB -0.200 30.119 30.300 0.031 0.000 0.864 182 R HN 0.482 nan 8.270 nan 0.000 0.440 183 K N -0.016 120.396 120.400 0.019 0.000 2.367 183 K HA 0.051 4.364 4.320 -0.011 0.000 0.194 183 K C 1.339 177.945 176.600 0.010 0.000 1.027 183 K CA 0.580 56.871 56.287 0.006 0.000 1.075 183 K CB 0.714 33.205 32.500 -0.014 0.000 0.845 183 K HN 0.080 nan 8.250 nan 0.000 0.529 184 S N 0.659 116.377 115.700 0.031 0.000 2.577 184 S HA 0.116 4.579 4.470 -0.011 0.000 0.219 184 S C 0.143 174.777 174.600 0.056 0.000 0.962 184 S CA -0.406 57.819 58.200 0.042 0.000 0.921 184 S CB -0.191 63.054 63.200 0.076 0.000 0.789 184 S HN 0.175 nan 8.310 nan 0.000 0.497 185 K N 0.528 120.957 120.400 0.048 0.000 3.069 185 K HA -0.183 4.131 4.320 -0.011 0.000 0.267 185 K C 0.878 177.507 176.600 0.049 0.000 1.082 185 K CA 0.358 56.670 56.287 0.041 0.000 0.782 185 K CB -2.208 30.310 32.500 0.029 0.000 1.230 185 K HN 1.017 nan 8.250 nan 0.000 0.488 186 G N -0.255 108.585 108.800 0.066 0.000 2.176 186 G HA2 -0.285 3.668 3.960 -0.011 0.000 0.232 186 G HA3 -0.285 3.668 3.960 -0.011 0.000 0.232 186 G C 0.529 175.476 174.900 0.078 0.000 0.986 186 G CA 0.351 45.490 45.100 0.065 0.000 0.643 186 G HN 0.179 nan 8.290 nan 0.000 0.522 187 K N -0.632 119.827 120.400 0.099 0.000 2.417 187 K HA 0.310 4.623 4.320 -0.011 0.000 0.196 187 K C -0.162 176.555 176.600 0.194 0.000 1.023 187 K CA -0.130 56.224 56.287 0.112 0.000 1.122 187 K CB 0.362 32.914 32.500 0.087 0.000 0.850 187 K HN 0.565 nan 8.250 nan 0.000 0.521 188 Y N 0.202 120.538 120.300 0.061 0.000 2.421 188 Y HA 0.486 5.031 4.550 -0.009 0.000 0.339 188 Y C -1.464 174.507 175.900 0.117 0.000 0.996 188 Y CA -1.301 56.852 58.100 0.089 0.000 1.046 188 Y CB 1.627 40.124 38.460 0.062 0.000 1.226 188 Y HN -0.026 nan 8.280 nan 0.000 0.445 189 A N 5.097 127.707 122.820 -0.351 0.000 2.350 189 A HA 0.625 4.939 4.320 -0.011 0.000 0.324 189 A C -2.382 174.965 177.584 -0.395 0.000 1.118 189 A CA -0.547 51.355 52.037 -0.224 0.000 0.783 189 A CB 0.741 19.674 19.000 -0.111 0.000 1.236 189 A HN 0.691 nan 8.150 nan 0.000 0.457 190 Y N 2.263 122.424 120.300 -0.231 0.000 2.352 190 Y HA 0.612 5.156 4.550 -0.010 0.000 0.339 190 Y C -1.334 174.561 175.900 -0.009 0.000 0.992 190 Y CA -1.545 56.496 58.100 -0.099 0.000 1.100 190 Y CB 1.435 39.970 38.460 0.124 0.000 1.192 190 Y HN 0.466 nan 8.280 nan 0.000 0.458 191 L N 7.740 128.708 121.223 -0.425 0.000 2.257 191 L HA 0.580 4.913 4.340 -0.011 0.000 0.290 191 L C -0.583 175.957 176.870 -0.550 0.000 1.044 191 L CA -0.353 54.293 54.840 -0.324 0.000 0.810 191 L CB 0.722 42.718 42.059 -0.104 0.000 1.193 191 L HN 0.685 nan 8.230 nan 0.000 0.425 192 L N -0.296 120.715 121.223 -0.353 0.000 2.630 192 L HA 0.698 5.031 4.340 -0.011 0.000 0.258 192 L C -0.672 176.138 176.870 -0.099 0.000 1.072 192 L CA -1.058 53.627 54.840 -0.259 0.000 0.885 192 L CB 1.881 43.804 42.059 -0.226 0.000 1.502 192 L HN 0.338 nan 8.230 nan 0.000 0.406 193 E N 0.567 120.749 120.200 -0.031 0.000 2.373 193 E HA 0.119 4.463 4.350 -0.011 0.000 0.267 193 E C 0.824 177.455 176.600 0.052 0.000 1.032 193 E CA 0.392 56.786 56.400 -0.009 0.000 0.889 193 E CB 1.401 31.131 29.700 0.049 0.000 0.984 193 E HN 0.756 nan 8.360 nan 0.000 0.425 194 S N 1.685 117.384 115.700 -0.001 0.000 2.387 194 S HA -0.269 4.195 4.470 -0.011 0.000 0.230 194 S C 1.984 176.659 174.600 0.126 0.000 1.035 194 S CA 1.891 60.107 58.200 0.028 0.000 1.014 194 S CB -0.864 62.312 63.200 -0.040 0.000 0.836 194 S HN 0.740 nan 8.310 nan 0.000 0.466 195 T N 0.328 114.979 114.554 0.163 0.000 2.746 195 T HA -0.045 4.298 4.350 -0.011 0.000 0.267 195 T C 1.764 176.817 174.700 0.587 0.000 1.039 195 T CA 1.550 63.858 62.100 0.347 0.000 1.142 195 T CB -0.610 68.507 68.868 0.416 0.000 0.866 195 T HN 0.295 nan 8.240 nan 0.000 0.444 196 M N 1.834 121.709 119.600 0.459 0.000 2.132 196 M HA 0.075 4.548 4.480 -0.011 0.000 0.263 196 M C 2.387 178.899 176.300 0.353 0.000 1.065 196 M CA 1.147 56.695 55.300 0.412 0.000 1.122 196 M CB -0.809 31.997 32.600 0.343 0.000 1.365 196 M HN 0.192 nan 8.290 nan 0.000 0.411 197 N N 0.484 119.347 118.700 0.272 0.000 2.043 197 N HA -0.181 4.552 4.740 -0.011 0.000 0.193 197 N C 1.542 177.183 175.510 0.218 0.000 1.037 197 N CA 1.673 54.849 53.050 0.210 0.000 0.851 197 N CB -0.098 38.472 38.487 0.138 0.000 1.027 197 N HN 0.446 nan 8.380 nan 0.000 0.422 198 E N -1.338 119.022 120.200 0.268 0.000 2.110 198 E HA -0.210 4.133 4.350 -0.011 0.000 0.193 198 E C 1.644 178.454 176.600 0.350 0.000 0.988 198 E CA 0.874 57.447 56.400 0.288 0.000 0.804 198 E CB -0.199 29.682 29.700 0.301 0.000 0.745 198 E HN 0.467 nan 8.360 nan 0.000 0.458 199 Y N 1.080 121.545 120.300 0.275 0.000 2.133 199 Y HA -0.189 4.351 4.550 -0.015 0.000 0.287 199 Y C 1.930 177.838 175.900 0.013 0.000 1.134 199 Y CA 1.478 59.581 58.100 0.006 0.000 1.133 199 Y CB -0.205 38.072 38.460 -0.304 0.000 0.987 199 Y HN -0.073 nan 8.280 nan 0.000 0.502 200 I N 0.416 121.009 120.570 0.039 0.000 2.208 200 I HA -0.317 3.847 4.170 -0.011 0.000 0.245 200 I C 2.482 178.559 176.117 -0.067 0.000 1.097 200 I CA 1.883 63.159 61.300 -0.040 0.000 1.363 200 I CB -0.522 37.547 38.000 0.116 0.000 1.051 200 I HN 0.322 nan 8.210 nan 0.000 0.413 201 E N 0.607 120.810 120.200 0.005 0.000 2.147 201 E HA -0.268 4.076 4.350 -0.011 0.000 0.199 201 E C 1.533 178.107 176.600 -0.042 0.000 1.005 201 E CA 1.212 57.616 56.400 0.007 0.000 0.810 201 E CB 0.155 29.884 29.700 0.049 0.000 0.736 201 E HN 0.429 nan 8.360 nan 0.000 0.460 202 Q N 0.200 119.943 119.800 -0.096 0.000 2.222 202 Q HA 0.112 4.445 4.340 -0.011 0.000 0.206 202 Q C -0.328 175.543 176.000 -0.215 0.000 0.877 202 Q CA 0.209 55.935 55.803 -0.130 0.000 0.958 202 Q CB 0.665 29.343 28.738 -0.101 0.000 1.075 202 Q HN 0.048 nan 8.270 nan 0.000 0.483 203 R N 0.719 121.076 120.500 -0.239 0.000 2.637 203 R HA 0.392 4.725 4.340 -0.011 0.000 0.291 203 R C 0.038 176.269 176.300 -0.115 0.000 0.963 203 R CA -0.671 55.291 56.100 -0.230 0.000 0.901 203 R CB 1.401 31.503 30.300 -0.329 0.000 1.160 203 R HN -0.022 nan 8.270 nan 0.000 0.457 204 K N 2.724 123.074 120.400 -0.083 0.000 2.469 204 K HA 0.026 4.339 4.320 -0.011 0.000 0.274 204 K C -1.390 175.192 176.600 -0.030 0.000 0.983 204 K CA -0.760 55.500 56.287 -0.045 0.000 0.974 204 K CB 0.408 32.889 32.500 -0.032 0.000 0.913 204 K HN 0.314 nan 8.250 nan 0.000 0.493 205 P HA 0.129 nan 4.420 nan 0.000 0.253 205 P C -0.762 176.531 177.300 -0.012 0.000 1.459 205 P CA -0.131 62.962 63.100 -0.012 0.000 0.908 205 P CB -0.335 31.364 31.700 -0.003 0.000 1.470 206 c N 1.025 119.612 118.600 -0.021 0.000 4.350 206 c HA -0.114 4.449 4.570 -0.011 0.000 0.302 206 c C 1.070 175.158 174.090 -0.003 0.000 1.390 206 c CA 1.113 57.431 56.329 -0.019 0.000 2.016 206 c CB -2.967 39.529 42.510 -0.022 0.000 1.271 206 c HN 0.539 nan 8.230 nan 0.000 0.760 207 D N -0.591 119.812 120.400 0.006 0.000 2.469 207 D HA 0.182 4.815 4.640 -0.011 0.000 0.215 207 D C 0.533 176.851 176.300 0.029 0.000 1.154 207 D CA 0.773 54.783 54.000 0.017 0.000 0.832 207 D CB 0.034 40.845 40.800 0.018 0.000 1.008 207 D HN 0.685 nan 8.370 nan 0.000 0.506 208 T N -2.886 111.687 114.554 0.032 0.000 2.940 208 T HA 0.726 5.069 4.350 -0.011 0.000 0.288 208 T C -0.326 174.399 174.700 0.042 0.000 1.045 208 T CA -0.959 61.170 62.100 0.048 0.000 1.018 208 T CB 2.482 71.391 68.868 0.068 0.000 1.151 208 T HN 0.079 nan 8.240 nan 0.000 0.529 209 M N 1.139 120.769 119.600 0.050 0.000 2.365 209 M HA 0.405 4.878 4.480 -0.011 0.000 0.288 209 M C -1.502 174.826 176.300 0.048 0.000 1.152 209 M CA -0.683 54.643 55.300 0.043 0.000 0.948 209 M CB 2.266 34.885 32.600 0.032 0.000 1.729 209 M HN 0.837 nan 8.290 nan 0.000 0.487 210 K N 3.878 124.307 120.400 0.048 0.000 2.339 210 K HA 0.550 4.863 4.320 -0.011 0.000 0.286 210 K C -1.247 175.368 176.600 0.025 0.000 1.050 210 K CA -0.370 55.941 56.287 0.041 0.000 0.956 210 K CB 0.649 33.178 32.500 0.048 0.000 0.990 210 K HN 0.543 nan 8.250 nan 0.000 0.475 211 V N 0.490 120.413 119.914 0.014 0.000 2.789 211 V HA 0.879 4.992 4.120 -0.011 0.000 0.311 211 V C -0.054 176.040 176.094 0.000 0.000 1.073 211 V CA 0.052 62.355 62.300 0.006 0.000 0.921 211 V CB 0.890 32.715 31.823 0.002 0.000 1.009 211 V HN 1.078 nan 8.190 nan 0.000 0.426 212 G N 2.001 110.801 108.800 0.001 0.000 2.756 212 G HA2 0.373 4.327 3.960 -0.011 0.000 0.678 212 G HA3 0.373 4.327 3.960 -0.011 0.000 0.678 212 G C 0.210 175.110 174.900 -0.000 0.000 1.349 212 G CA -0.057 45.044 45.100 0.002 0.000 0.847 212 G HN 2.171 nan 8.290 nan 0.000 0.548 213 G N -0.233 108.569 108.800 0.003 0.000 2.667 213 G HA2 0.460 4.413 3.960 -0.011 0.000 0.250 213 G HA3 0.460 4.413 3.960 -0.011 0.000 0.250 213 G C 0.276 175.166 174.900 -0.017 0.000 1.212 213 G CA -0.004 45.093 45.100 -0.006 0.000 0.874 213 G HN 0.844 nan 8.290 nan 0.000 0.561 214 N N -0.777 117.898 118.700 -0.041 0.000 2.508 214 N HA 0.114 4.847 4.740 -0.011 0.000 0.264 214 N C 1.128 176.588 175.510 -0.083 0.000 1.216 214 N CA -0.538 52.463 53.050 -0.082 0.000 0.943 214 N CB 1.582 40.002 38.487 -0.111 0.000 1.113 214 N HN 0.180 nan 8.380 nan 0.000 0.447 215 L N 0.529 121.651 121.223 -0.167 0.000 2.341 215 L HA 0.052 4.385 4.340 -0.011 0.000 0.214 215 L C 0.741 177.456 176.870 -0.259 0.000 1.115 215 L CA 1.089 55.815 54.840 -0.190 0.000 0.820 215 L CB -0.408 41.355 42.059 -0.493 0.000 0.944 215 L HN 0.677 nan 8.230 nan 0.000 0.452 216 D N -3.919 116.272 120.400 -0.347 0.000 2.825 216 D HA 0.330 4.963 4.640 -0.011 0.000 0.327 216 D C -0.901 175.260 176.300 -0.232 0.000 1.277 216 D CA -0.669 53.157 54.000 -0.290 0.000 0.950 216 D CB 1.284 41.783 40.800 -0.501 0.000 1.438 216 D HN -0.301 nan 8.370 nan 0.000 0.526 217 S N -0.852 114.731 115.700 -0.194 0.000 2.736 217 S HA 0.601 5.065 4.470 -0.011 0.000 0.285 217 S C -0.870 173.614 174.600 -0.193 0.000 1.163 217 S CA -0.825 57.267 58.200 -0.180 0.000 1.025 217 S CB 0.696 63.820 63.200 -0.127 0.000 1.030 217 S HN 0.659 nan 8.310 nan 0.000 0.486 218 K N 1.503 121.757 120.400 -0.243 0.000 2.395 218 K HA 0.841 5.154 4.320 -0.011 0.000 0.272 218 K C -0.546 175.846 176.600 -0.348 0.000 0.984 218 K CA -1.158 54.972 56.287 -0.263 0.000 0.816 218 K CB 0.826 33.175 32.500 -0.251 0.000 1.504 218 K HN 0.591 nan 8.250 nan 0.000 0.375 219 G N -0.229 108.344 108.800 -0.380 0.000 2.692 219 G HA2 0.559 4.512 3.960 -0.011 0.000 0.291 219 G HA3 0.559 4.512 3.960 -0.011 0.000 0.291 219 G C -2.016 172.613 174.900 -0.452 0.000 1.423 219 G CA -0.625 44.188 45.100 -0.479 0.000 0.843 219 G HN 0.284 nan 8.290 nan 0.000 0.486 220 Y N -0.096 119.909 120.300 -0.492 0.000 2.308 220 Y HA 0.667 5.213 4.550 -0.006 0.000 0.329 220 Y C 0.936 176.511 175.900 -0.541 0.000 1.111 220 Y CA -0.943 56.823 58.100 -0.556 0.000 1.179 220 Y CB 1.891 39.826 38.460 -0.875 0.000 1.201 220 Y HN 0.686 nan 8.280 nan 0.000 0.483 221 G N 2.328 111.192 108.800 0.107 0.000 2.498 221 G HA2 0.647 4.600 3.960 -0.011 0.000 0.312 221 G HA3 0.647 4.600 3.960 -0.011 0.000 0.312 221 G C -1.089 174.186 174.900 0.625 0.000 1.230 221 G CA -1.002 44.333 45.100 0.393 0.000 0.968 221 G HN 0.570 nan 8.290 nan 0.000 0.481 222 I N 1.031 121.906 120.570 0.509 0.000 2.529 222 I HA 0.433 4.596 4.170 -0.011 0.000 0.284 222 I C 0.704 176.891 176.117 0.118 0.000 1.082 222 I CA -0.134 61.326 61.300 0.265 0.000 1.406 222 I CB 1.466 39.555 38.000 0.148 0.000 1.405 222 I HN 0.487 nan 8.210 nan 0.000 0.548 223 A N 4.711 127.496 122.820 -0.058 0.000 2.355 223 A HA 0.833 5.147 4.320 -0.011 0.000 0.317 223 A C -0.230 177.208 177.584 -0.244 0.000 1.094 223 A CA -0.464 51.374 52.037 -0.332 0.000 0.764 223 A CB 1.339 19.959 19.000 -0.633 0.000 1.230 223 A HN 0.722 nan 8.150 nan 0.000 0.448 224 T N -0.084 114.314 114.554 -0.260 0.000 2.916 224 T HA 0.774 5.118 4.350 -0.011 0.000 0.292 224 T C -3.158 171.406 174.700 -0.227 0.000 1.055 224 T CA -2.234 59.746 62.100 -0.200 0.000 1.009 224 T CB 1.515 70.300 68.868 -0.137 0.000 1.118 224 T HN 0.303 nan 8.240 nan 0.000 0.497 225 P HA 0.161 nan 4.420 nan 0.000 0.267 225 P C -0.322 176.883 177.300 -0.159 0.000 1.200 225 P CA -0.395 62.591 63.100 -0.189 0.000 0.772 225 P CB 0.347 31.957 31.700 -0.151 0.000 0.855 226 K N 2.024 122.328 120.400 -0.160 0.000 2.453 226 K HA 0.172 4.485 4.320 -0.011 0.000 0.280 226 K C 1.223 177.771 176.600 -0.085 0.000 1.045 226 K CA 1.207 57.423 56.287 -0.118 0.000 1.059 226 K CB -0.776 31.657 32.500 -0.111 0.000 0.901 226 K HN 0.825 nan 8.250 nan 0.000 0.475 227 G N 2.152 110.911 108.800 -0.068 0.000 2.176 227 G HA2 -0.293 3.661 3.960 -0.011 0.000 0.253 227 G HA3 -0.293 3.661 3.960 -0.011 0.000 0.253 227 G C 0.159 175.028 174.900 -0.052 0.000 0.979 227 G CA 0.375 45.445 45.100 -0.050 0.000 0.641 227 G HN 0.655 nan 8.290 nan 0.000 0.530 228 S N 0.449 116.109 115.700 -0.067 0.000 2.558 228 S HA 0.400 4.864 4.470 -0.011 0.000 0.288 228 S C 2.026 176.595 174.600 -0.051 0.000 1.318 228 S CA 0.987 59.146 58.200 -0.068 0.000 1.056 228 S CB 0.723 63.868 63.200 -0.092 0.000 0.853 228 S HN 1.549 nan 8.310 nan 0.000 0.505 229 S N 4.894 120.567 115.700 -0.045 0.000 2.474 229 S HA -0.038 4.425 4.470 -0.011 0.000 0.235 229 S C 1.697 176.282 174.600 -0.024 0.000 0.997 229 S CA 0.629 58.811 58.200 -0.029 0.000 0.949 229 S CB -0.486 62.700 63.200 -0.023 0.000 0.766 229 S HN 0.738 nan 8.310 nan 0.000 0.517 230 L N 1.217 122.411 121.223 -0.050 0.000 2.291 230 L HA 0.061 4.394 4.340 -0.011 0.000 0.214 230 L C 2.783 179.646 176.870 -0.013 0.000 1.120 230 L CA 0.737 55.551 54.840 -0.044 0.000 0.799 230 L CB -1.022 40.964 42.059 -0.123 0.000 0.925 230 L HN 0.532 nan 8.230 nan 0.000 0.446 231 G N -0.481 108.305 108.800 -0.023 0.000 2.446 231 G HA2 -0.266 3.687 3.960 -0.011 0.000 0.217 231 G HA3 -0.266 3.687 3.960 -0.011 0.000 0.217 231 G C 1.552 176.461 174.900 0.016 0.000 1.168 231 G CA 1.360 46.454 45.100 -0.010 0.000 0.771 231 G HN 0.246 nan 8.290 nan 0.000 0.551 232 T N 1.968 116.532 114.554 0.016 0.000 2.701 232 T HA -0.047 4.296 4.350 -0.011 0.000 0.263 232 T C 0.253 174.975 174.700 0.038 0.000 1.040 232 T CA 1.622 63.737 62.100 0.025 0.000 1.147 232 T CB -0.830 68.049 68.868 0.019 0.000 0.865 232 T HN 0.288 nan 8.240 nan 0.000 0.426 233 P HA 0.042 nan 4.420 nan 0.000 0.218 233 P C 1.612 178.958 177.300 0.077 0.000 1.149 233 P CA 0.636 63.776 63.100 0.066 0.000 0.817 233 P CB -0.239 31.513 31.700 0.087 0.000 0.785 234 V N 0.745 120.708 119.914 0.082 0.000 2.358 234 V HA -0.224 3.889 4.120 -0.011 0.000 0.246 234 V C 2.600 178.732 176.094 0.062 0.000 1.047 234 V CA 2.281 64.632 62.300 0.085 0.000 1.035 234 V CB -1.561 30.311 31.823 0.081 0.000 0.658 234 V HN 0.164 nan 8.190 nan 0.000 0.452 235 N N 0.334 119.069 118.700 0.058 0.000 2.084 235 N HA -0.145 4.588 4.740 -0.011 0.000 0.190 235 N C 1.684 177.220 175.510 0.044 0.000 1.030 235 N CA 1.691 54.776 53.050 0.059 0.000 0.849 235 N CB -0.290 38.228 38.487 0.053 0.000 1.012 235 N HN 0.436 nan 8.380 nan 0.000 0.423 236 L N -0.301 120.944 121.223 0.036 0.000 2.083 236 L HA -0.082 4.251 4.340 -0.011 0.000 0.209 236 L C 2.458 179.333 176.870 0.009 0.000 1.083 236 L CA 1.192 56.048 54.840 0.026 0.000 0.752 236 L CB -0.753 41.325 42.059 0.031 0.000 0.899 236 L HN 0.241 nan 8.230 nan 0.000 0.433 237 A N -0.068 122.757 122.820 0.008 0.000 1.908 237 A HA -0.154 4.159 4.320 -0.011 0.000 0.218 237 A C 2.350 179.888 177.584 -0.076 0.000 1.181 237 A CA 1.817 53.823 52.037 -0.052 0.000 0.627 237 A CB -0.823 18.160 19.000 -0.028 0.000 0.818 237 A HN 0.197 nan 8.150 nan 0.000 0.445 238 V N 0.195 120.103 119.914 -0.009 0.000 2.287 238 V HA -0.276 3.837 4.120 -0.011 0.000 0.248 238 V C 2.573 178.680 176.094 0.021 0.000 1.053 238 V CA 2.029 64.345 62.300 0.027 0.000 1.027 238 V CB -0.797 31.091 31.823 0.109 0.000 0.646 238 V HN 0.573 nan 8.190 nan 0.000 0.447 239 L N -0.374 120.859 121.223 0.017 0.000 2.056 239 L HA -0.204 4.130 4.340 -0.011 0.000 0.207 239 L C 2.581 179.444 176.870 -0.010 0.000 1.078 239 L CA 1.939 56.786 54.840 0.012 0.000 0.749 239 L CB -0.643 41.425 42.059 0.014 0.000 0.901 239 L HN 0.302 nan 8.230 nan 0.000 0.433 240 K N 0.721 121.100 120.400 -0.035 0.000 2.032 240 K HA -0.184 4.129 4.320 -0.011 0.000 0.209 240 K C 2.154 178.700 176.600 -0.089 0.000 1.048 240 K CA 1.379 57.632 56.287 -0.057 0.000 0.927 240 K CB -0.121 32.332 32.500 -0.078 0.000 0.712 240 K HN 0.168 nan 8.250 nan 0.000 0.441 241 L N 0.388 121.525 121.223 -0.143 0.000 2.083 241 L HA -0.191 4.142 4.340 -0.011 0.000 0.209 241 L C 2.672 179.518 176.870 -0.039 0.000 1.083 241 L CA 1.352 56.112 54.840 -0.133 0.000 0.752 241 L CB -0.543 41.419 42.059 -0.161 0.000 0.899 241 L HN 0.319 nan 8.230 nan 0.000 0.433 242 S N -0.004 115.693 115.700 -0.006 0.000 2.348 242 S HA -0.231 4.232 4.470 -0.011 0.000 0.221 242 S C 1.861 176.467 174.600 0.011 0.000 1.033 242 S CA 1.684 59.898 58.200 0.024 0.000 1.010 242 S CB -0.148 63.074 63.200 0.037 0.000 0.891 242 S HN 0.457 nan 8.310 nan 0.000 0.442 243 E N 0.395 120.595 120.200 0.000 0.000 2.110 243 E HA -0.146 4.197 4.350 -0.011 0.000 0.193 243 E C 2.328 178.928 176.600 0.000 0.000 0.988 243 E CA 1.093 57.493 56.400 0.000 0.000 0.804 243 E CB -0.190 29.509 29.700 -0.001 0.000 0.745 243 E HN 0.662 nan 8.360 nan 0.000 0.458 244 Q N -0.674 119.123 119.800 -0.006 0.000 2.500 244 Q HA -0.050 4.283 4.340 -0.011 0.000 0.213 244 Q C 1.145 177.149 176.000 0.006 0.000 0.974 244 Q CA 0.630 56.434 55.803 0.001 0.000 0.918 244 Q CB 0.323 29.058 28.738 -0.005 0.000 0.980 244 Q HN 0.464 nan 8.270 nan 0.000 0.505 245 G N -0.440 108.365 108.800 0.009 0.000 2.176 245 G HA2 -0.284 3.669 3.960 -0.011 0.000 0.253 245 G HA3 -0.284 3.669 3.960 -0.011 0.000 0.253 245 G C 0.816 175.732 174.900 0.027 0.000 0.979 245 G CA 0.322 45.432 45.100 0.017 0.000 0.641 245 G HN 0.275 nan 8.290 nan 0.000 0.530 246 V N 1.017 120.942 119.914 0.018 0.000 2.427 246 V HA -0.100 4.013 4.120 -0.011 0.000 0.248 246 V C 2.906 179.027 176.094 0.045 0.000 1.051 246 V CA 2.253 64.564 62.300 0.019 0.000 1.048 246 V CB -0.427 31.388 31.823 -0.013 0.000 0.666 246 V HN 0.510 nan 8.190 nan 0.000 0.456 247 L N -0.388 120.875 121.223 0.067 0.000 2.083 247 L HA -0.173 4.161 4.340 -0.011 0.000 0.209 247 L C 2.359 179.344 176.870 0.192 0.000 1.083 247 L CA 1.542 56.475 54.840 0.154 0.000 0.752 247 L CB -0.757 41.417 42.059 0.193 0.000 0.899 247 L HN 0.353 nan 8.230 nan 0.000 0.433 248 D N 0.140 120.610 120.400 0.116 0.000 2.117 248 D HA -0.183 4.450 4.640 -0.011 0.000 0.198 248 D C 2.094 178.460 176.300 0.110 0.000 0.982 248 D CA 1.071 55.128 54.000 0.095 0.000 0.828 248 D CB 0.040 40.867 40.800 0.046 0.000 0.967 248 D HN 0.229 nan 8.370 nan 0.000 0.464 249 K N 0.703 121.158 120.400 0.092 0.000 2.032 249 K HA -0.114 4.199 4.320 -0.011 0.000 0.209 249 K C 2.276 178.963 176.600 0.145 0.000 1.048 249 K CA 0.864 57.203 56.287 0.087 0.000 0.927 249 K CB -0.153 32.380 32.500 0.055 0.000 0.712 249 K HN 0.064 nan 8.250 nan 0.000 0.441 250 L N 0.524 121.863 121.223 0.192 0.000 2.141 250 L HA -0.150 4.183 4.340 -0.011 0.000 0.209 250 L C 2.497 179.747 176.870 0.634 0.000 1.094 250 L CA 1.017 56.051 54.840 0.324 0.000 0.763 250 L CB -0.304 41.810 42.059 0.092 0.000 0.908 250 L HN 0.158 nan 8.230 nan 0.000 0.437 251 K N 0.802 121.535 120.400 0.555 0.000 2.026 251 K HA -0.215 4.098 4.320 -0.011 0.000 0.208 251 K C 1.858 178.736 176.600 0.463 0.000 1.048 251 K CA 1.758 58.315 56.287 0.450 0.000 0.929 251 K CB -0.211 32.336 32.500 0.078 0.000 0.713 251 K HN 0.111 nan 8.250 nan 0.000 0.439 252 N N 0.498 119.375 118.700 0.295 0.000 2.069 252 N HA -0.199 4.534 4.740 -0.011 0.000 0.191 252 N C 1.582 177.262 175.510 0.283 0.000 1.031 252 N CA 1.689 54.898 53.050 0.265 0.000 0.852 252 N CB -0.088 38.469 38.487 0.118 0.000 1.018 252 N HN 0.238 nan 8.380 nan 0.000 0.423 253 K N -1.040 119.467 120.400 0.178 0.000 2.044 253 K HA -0.176 4.137 4.320 -0.011 0.000 0.210 253 K C 1.201 177.719 176.600 -0.138 0.000 1.049 253 K CA 1.795 58.037 56.287 -0.075 0.000 0.927 253 K CB -0.238 32.105 32.500 -0.261 0.000 0.713 253 K HN 0.375 nan 8.250 nan 0.000 0.443 254 W N -1.473 120.037 121.300 0.349 0.000 3.013 254 W HA 0.139 4.789 4.660 -0.016 0.000 0.280 254 W C 1.723 178.330 176.519 0.147 0.000 1.249 254 W CA -0.886 56.582 57.345 0.205 0.000 1.577 254 W CB 0.231 29.775 29.460 0.140 0.000 1.057 254 W HN 0.158 nan 8.180 nan 0.000 0.613 255 W N -1.552 119.961 121.300 0.354 0.000 3.185 255 W HA -0.020 4.639 4.660 -0.003 0.000 0.269 255 W C 2.250 178.912 176.519 0.238 0.000 0.966 255 W CA 0.399 57.943 57.345 0.333 0.000 2.064 255 W CB -1.496 28.119 29.460 0.259 0.000 1.203 255 W HN -0.265 nan 8.180 nan 0.000 0.555 256 Y N 2.357 122.882 120.300 0.374 0.000 2.097 256 Y HA -0.289 4.250 4.550 -0.018 0.000 0.282 256 Y C 2.028 178.002 175.900 0.122 0.000 1.152 256 Y CA 2.467 60.688 58.100 0.200 0.000 1.136 256 Y CB -0.656 37.892 38.460 0.146 0.000 0.975 256 Y HN -0.113 nan 8.280 nan 0.000 0.498 257 D N -0.015 120.542 120.400 0.262 0.000 2.263 257 D HA -0.132 4.501 4.640 -0.011 0.000 0.208 257 D C 1.604 177.889 176.300 -0.026 0.000 0.971 257 D CA 1.114 55.169 54.000 0.091 0.000 0.867 257 D CB -0.128 40.718 40.800 0.076 0.000 0.929 257 D HN 0.331 nan 8.370 nan 0.000 0.492 258 K N 0.529 120.944 120.400 0.025 0.000 2.444 258 K HA 0.128 4.441 4.320 -0.011 0.000 0.193 258 K C 0.901 177.465 176.600 -0.060 0.000 1.024 258 K CA -0.098 56.205 56.287 0.027 0.000 1.077 258 K CB 0.323 32.940 32.500 0.196 0.000 0.833 258 K HN -0.000 nan 8.250 nan 0.000 0.517 259 G N 1.576 110.298 108.800 -0.130 0.000 2.334 259 G HA2 -0.026 3.927 3.960 -0.011 0.000 0.261 259 G HA3 -0.026 3.927 3.960 -0.011 0.000 0.261 259 G C 0.108 174.920 174.900 -0.147 0.000 1.257 259 G CA -0.193 44.805 45.100 -0.170 0.000 0.935 259 G HN 0.211 nan 8.290 nan 0.000 0.480 260 E N 1.230 121.354 120.200 -0.127 0.000 2.548 260 E HA 0.087 4.430 4.350 -0.011 0.000 0.206 260 E C 0.518 177.072 176.600 -0.077 0.000 1.005 260 E CA -0.172 56.173 56.400 -0.092 0.000 0.951 260 E CB 0.639 30.290 29.700 -0.082 0.000 1.035 260 E HN 0.459 nan 8.360 nan 0.000 0.470 261 c N 0.860 119.411 118.600 -0.082 0.000 2.994 261 c HA 0.490 5.053 4.570 -0.011 0.000 0.284 261 c C 1.036 175.098 174.090 -0.047 0.000 1.404 261 c CA -0.059 56.235 56.329 -0.057 0.000 1.775 261 c CB -0.693 41.785 42.510 -0.054 0.000 2.458 261 c HN 0.602 nan 8.230 nan 0.000 0.593 262 G N 0.000 108.766 108.800 -0.057 0.000 5.446 262 G HA2 0.000 3.953 3.960 -0.011 0.000 0.244 262 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 262 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925