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 1dml_1_G DATA FIRST_RESID 28 DATA SEQUENCE GAPCQVVLQG AELNGILQAF APLRTSLLDS LLVMGDRGIL IHNTIFGEQV DATA SEQUENCE FLPLEHSQFS RYRWRGPTAA FLSLVDQKRS LLSVFRANQY PDLRRVELAI DATA SEQUENCE TGQAPFRTLV QRIWTTTSDG EAVELASETL MKRELTSFVV LVPQGTPDVQ DATA SEQUENCE LRLTRPQLTK VLNATGADSA TPTTFELGVN GKFSVFTTST CVTFAAREEG DATA SEQUENCE VSSSTSTXXX XXXXXXXXXX XXXXNAKTVY GENTHRTFSV VVDDCSMRAV DATA SEQUENCE LRRLQVGGGT LKFFLTTPVP SLCVTATGPN AVSAVFLLKP QK 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 28 G HA2 0.000 nan 3.960 nan 0.000 0.244 28 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 28 G C 0.000 174.873 174.900 -0.045 0.000 0.946 28 G CA 0.000 45.082 45.100 -0.031 0.000 0.502 29 A N 0.223 123.010 122.820 -0.054 0.000 2.401 29 A HA 0.655 4.975 4.320 0.000 0.000 0.259 29 A C -0.887 176.630 177.584 -0.111 0.000 1.103 29 A CA -0.614 51.376 52.037 -0.079 0.000 0.789 29 A CB 0.430 19.381 19.000 -0.080 0.000 1.035 29 A HN 0.335 nan 8.150 nan 0.000 0.491 30 P HA -0.083 nan 4.420 nan 0.000 0.216 30 P C -0.061 177.094 177.300 -0.241 0.000 1.153 30 P CA 1.052 64.045 63.100 -0.178 0.000 0.858 30 P CB 0.073 31.648 31.700 -0.208 0.000 0.789 31 C N 0.088 119.205 119.300 -0.305 0.000 2.303 31 C HA 0.573 5.033 4.460 0.000 0.000 0.326 31 C C -0.072 174.789 174.990 -0.214 0.000 1.285 31 C CA -0.333 58.478 59.018 -0.345 0.000 1.675 31 C CB 0.017 27.385 27.740 -0.619 0.000 2.289 31 C HN 0.211 nan 8.230 nan 0.000 0.512 32 Q N 2.465 122.146 119.800 -0.199 0.000 2.275 32 Q HA 0.580 4.920 4.340 0.000 0.000 0.258 32 Q C -1.787 174.078 176.000 -0.226 0.000 0.960 32 Q CA -0.153 55.550 55.803 -0.165 0.000 0.801 32 Q CB 1.849 30.526 28.738 -0.102 0.000 1.302 32 Q HN 0.641 nan 8.270 nan 0.000 0.433 33 V N 3.598 123.376 119.914 -0.227 0.000 2.513 33 V HA 0.639 4.759 4.120 0.000 0.000 0.299 33 V C -0.424 175.659 176.094 -0.018 0.000 1.035 33 V CA -0.604 61.556 62.300 -0.234 0.000 0.889 33 V CB 1.837 33.426 31.823 -0.390 0.000 0.988 33 V HN 0.565 nan 8.190 nan 0.000 0.440 34 V N 5.722 125.687 119.914 0.085 0.000 2.709 34 V HA 0.562 4.682 4.120 0.000 0.000 0.308 34 V C -0.647 175.568 176.094 0.202 0.000 1.062 34 V CA -0.551 61.816 62.300 0.112 0.000 0.901 34 V CB 2.105 33.950 31.823 0.035 0.000 1.003 34 V HN 0.661 nan 8.190 nan 0.000 0.425 35 L N 4.527 125.851 121.223 0.168 0.000 2.372 35 L HA 0.599 4.940 4.340 0.000 0.000 0.273 35 L C -0.390 176.529 176.870 0.081 0.000 0.989 35 L CA -0.171 54.766 54.840 0.162 0.000 0.841 35 L CB 1.817 44.014 42.059 0.231 0.000 1.225 35 L HN 0.677 nan 8.230 nan 0.000 0.414 36 Q N 1.151 120.979 119.800 0.046 0.000 2.552 36 Q HA 0.483 4.823 4.340 0.000 0.000 0.289 36 Q C 0.161 176.170 176.000 0.015 0.000 1.097 36 Q CA -1.066 54.743 55.803 0.011 0.000 0.812 36 Q CB 2.151 30.877 28.738 -0.021 0.000 1.460 36 Q HN 0.709 nan 8.270 nan 0.000 0.452 37 G N -0.000 108.805 108.800 0.008 0.000 2.109 37 G HA2 0.206 4.166 3.960 0.000 0.000 0.249 37 G HA3 0.206 4.166 3.960 0.000 0.000 0.249 37 G C 0.519 175.421 174.900 0.003 0.000 1.126 37 G CA 0.822 45.927 45.100 0.009 0.000 0.923 37 G HN 0.863 nan 8.290 nan 0.000 0.439 38 A N 1.668 124.488 122.820 0.000 0.000 3.260 38 A HA -0.132 4.189 4.320 0.000 0.000 0.198 38 A C 1.767 179.339 177.584 -0.021 0.000 1.294 38 A CA 0.932 52.964 52.037 -0.008 0.000 1.163 38 A CB -1.250 17.747 19.000 -0.006 0.000 0.968 38 A HN 0.705 nan 8.150 nan 0.000 0.472 39 E N 0.952 121.139 120.200 -0.021 0.000 2.299 39 E HA 0.078 4.428 4.350 0.000 0.000 0.193 39 E C 1.808 178.366 176.600 -0.069 0.000 0.998 39 E CA 1.281 57.648 56.400 -0.054 0.000 0.851 39 E CB -0.194 29.481 29.700 -0.041 0.000 0.795 39 E HN 0.876 nan 8.360 nan 0.000 0.492 40 L N 2.267 123.480 121.223 -0.016 0.000 2.072 40 L HA -0.012 4.329 4.340 0.000 0.000 0.205 40 L C 1.981 178.852 176.870 0.001 0.000 1.079 40 L CA 1.681 56.527 54.840 0.011 0.000 0.752 40 L CB -0.783 41.312 42.059 0.061 0.000 0.906 40 L HN 0.023 nan 8.230 nan 0.000 0.436 41 N N -0.057 118.645 118.700 0.005 0.000 2.120 41 N HA -0.168 4.573 4.740 0.000 0.000 0.188 41 N C 1.796 177.298 175.510 -0.012 0.000 1.024 41 N CA 1.460 54.516 53.050 0.010 0.000 0.852 41 N CB -0.220 38.272 38.487 0.009 0.000 1.003 41 N HN 0.537 nan 8.380 nan 0.000 0.424 42 G N 1.860 110.635 108.800 -0.041 0.000 2.446 42 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 42 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 42 G C 1.656 176.507 174.900 -0.081 0.000 1.168 42 G CA 0.405 45.468 45.100 -0.062 0.000 0.771 42 G HN 0.245 nan 8.290 nan 0.000 0.551 43 I N 0.419 120.905 120.570 -0.140 0.000 2.179 43 I HA -0.088 4.082 4.170 0.000 0.000 0.242 43 I C 2.766 178.836 176.117 -0.078 0.000 1.088 43 I CA 0.782 61.959 61.300 -0.205 0.000 1.357 43 I CB -0.982 36.730 38.000 -0.480 0.000 1.051 43 I HN 0.059 nan 8.210 nan 0.000 0.409 44 L N 0.560 121.761 121.223 -0.037 0.000 1.989 44 L HA -0.229 4.112 4.340 0.000 0.000 0.211 44 L C 2.656 179.580 176.870 0.089 0.000 1.071 44 L CA 1.761 56.644 54.840 0.072 0.000 0.749 44 L CB -1.251 40.863 42.059 0.091 0.000 0.890 44 L HN 0.336 nan 8.230 nan 0.000 0.431 45 Q N -1.380 118.445 119.800 0.043 0.000 2.152 45 Q HA -0.239 4.101 4.340 0.000 0.000 0.206 45 Q C 2.200 178.218 176.000 0.031 0.000 0.985 45 Q CA 1.783 57.605 55.803 0.032 0.000 0.863 45 Q CB -0.266 28.476 28.738 0.006 0.000 0.904 45 Q HN 0.604 nan 8.270 nan 0.000 0.422 46 A N -0.016 122.819 122.820 0.026 0.000 1.897 46 A HA -0.108 4.212 4.320 0.000 0.000 0.215 46 A C 1.641 179.211 177.584 -0.023 0.000 1.181 46 A CA 0.892 52.919 52.037 -0.017 0.000 0.620 46 A CB -0.547 18.422 19.000 -0.052 0.000 0.821 46 A HN 0.301 nan 8.150 nan 0.000 0.443 47 F N 0.210 120.117 119.950 -0.071 0.000 2.558 47 F HA 0.104 4.631 4.527 0.000 0.000 0.298 47 F C 2.548 178.361 175.800 0.022 0.000 1.119 47 F CA 0.265 58.254 58.000 -0.019 0.000 1.451 47 F CB -0.285 38.721 39.000 0.011 0.000 1.091 47 F HN 0.270 nan 8.300 nan 0.000 0.563 48 A N 1.657 124.579 122.820 0.170 0.000 1.859 48 A HA -0.213 4.108 4.320 0.000 0.000 0.218 48 A C 0.055 177.683 177.584 0.073 0.000 1.209 48 A CA 2.103 54.210 52.037 0.116 0.000 0.639 48 A CB -2.213 16.835 19.000 0.080 0.000 0.835 48 A HN 0.239 nan 8.150 nan 0.000 0.450 49 P HA -0.060 nan 4.420 nan 0.000 0.226 49 P C 1.305 178.607 177.300 0.004 0.000 1.153 49 P CA 0.795 63.905 63.100 0.017 0.000 0.777 49 P CB -0.151 31.551 31.700 0.003 0.000 0.794 50 L N -1.361 119.853 121.223 -0.015 0.000 2.376 50 L HA -0.063 4.277 4.340 0.000 0.000 0.219 50 L C 1.893 178.772 176.870 0.016 0.000 1.133 50 L CA 0.587 55.402 54.840 -0.043 0.000 0.816 50 L CB -0.581 41.383 42.059 -0.158 0.000 0.933 50 L HN -0.070 nan 8.230 nan 0.000 0.449 51 R N -0.457 120.080 120.500 0.061 0.000 3.830 51 R HA -0.321 4.019 4.340 0.000 0.000 0.431 51 R C 1.378 177.729 176.300 0.085 0.000 0.243 51 R CA 2.384 58.527 56.100 0.072 0.000 1.371 51 R CB -1.772 28.553 30.300 0.041 0.000 0.946 51 R HN 0.405 nan 8.270 nan 0.000 0.585 52 T N -1.850 112.733 114.554 0.049 0.000 3.092 52 T HA 0.153 4.503 4.350 0.000 0.000 0.258 52 T C 1.353 176.063 174.700 0.015 0.000 1.031 52 T CA 0.484 62.610 62.100 0.043 0.000 0.925 52 T CB 0.315 69.198 68.868 0.024 0.000 1.036 52 T HN 0.532 nan 8.240 nan 0.000 0.544 53 S N 1.857 117.554 115.700 -0.005 0.000 2.419 53 S HA 0.036 4.506 4.470 0.000 0.000 0.235 53 S C 1.597 176.168 174.600 -0.047 0.000 1.019 53 S CA 0.687 58.857 58.200 -0.050 0.000 0.982 53 S CB -0.648 62.511 63.200 -0.067 0.000 0.789 53 S HN 0.587 nan 8.310 nan 0.000 0.490 54 L N 0.099 121.325 121.223 0.005 0.000 2.766 54 L HA 0.375 4.715 4.340 0.000 0.000 0.242 54 L C 1.701 178.612 176.870 0.070 0.000 1.136 54 L CA -0.059 54.796 54.840 0.025 0.000 0.933 54 L CB -0.247 41.842 42.059 0.051 0.000 1.241 54 L HN 0.213 nan 8.230 nan 0.000 0.522 55 L N -0.032 121.237 121.223 0.076 0.000 2.197 55 L HA -0.194 4.146 4.340 0.000 0.000 0.215 55 L C 0.831 177.724 176.870 0.038 0.000 1.095 55 L CA 1.215 56.098 54.840 0.072 0.000 0.764 55 L CB -0.303 41.787 42.059 0.051 0.000 0.897 55 L HN 0.291 nan 8.230 nan 0.000 0.436 56 D N 0.227 120.631 120.400 0.007 0.000 2.441 56 D HA 0.345 4.985 4.640 0.000 0.000 0.231 56 D C -0.559 175.720 176.300 -0.035 0.000 1.073 56 D CA 0.138 54.130 54.000 -0.013 0.000 0.850 56 D CB 1.061 41.843 40.800 -0.031 0.000 1.062 56 D HN 0.146 nan 8.370 nan 0.000 0.524 57 S N 2.377 118.066 115.700 -0.019 0.000 2.683 57 S HA 0.479 4.949 4.470 0.000 0.000 0.269 57 S C -1.548 173.043 174.600 -0.016 0.000 1.165 57 S CA -1.003 57.169 58.200 -0.047 0.000 0.840 57 S CB 1.166 64.351 63.200 -0.025 0.000 1.169 57 S HN 0.233 nan 8.310 nan 0.000 0.490 58 L N 1.395 122.604 121.223 -0.025 0.000 2.280 58 L HA 0.609 4.949 4.340 0.000 0.000 0.287 58 L C -1.248 175.665 176.870 0.071 0.000 1.023 58 L CA -0.814 54.036 54.840 0.016 0.000 0.819 58 L CB 0.681 42.744 42.059 0.007 0.000 1.212 58 L HN 0.729 nan 8.230 nan 0.000 0.420 59 L N 6.714 127.999 121.223 0.102 0.000 2.282 59 L HA 0.375 4.716 4.340 0.000 0.000 0.287 59 L C -0.521 176.418 176.870 0.115 0.000 1.075 59 L CA -0.685 54.245 54.840 0.150 0.000 0.839 59 L CB 1.072 43.250 42.059 0.198 0.000 1.219 59 L HN 0.324 nan 8.230 nan 0.000 0.434 60 V N 5.634 125.584 119.914 0.060 0.000 2.334 60 V HA 0.332 4.452 4.120 0.000 0.000 0.267 60 V C 0.447 176.533 176.094 -0.013 0.000 1.040 60 V CA -0.259 62.019 62.300 -0.036 0.000 0.866 60 V CB 1.015 32.843 31.823 0.008 0.000 1.019 60 V HN 0.745 nan 8.190 nan 0.000 0.468 61 M N 3.711 123.285 119.600 -0.043 0.000 2.724 61 M HA 1.045 5.525 4.480 0.000 0.000 0.310 61 M C 0.163 176.051 176.300 -0.686 0.000 1.217 61 M CA -0.408 54.767 55.300 -0.209 0.000 0.894 61 M CB 2.518 35.083 32.600 -0.058 0.000 1.719 61 M HN 0.556 nan 8.290 nan 0.000 0.479 62 G N 0.271 108.397 108.800 -1.123 0.000 2.393 62 G HA2 0.299 4.260 3.960 0.000 0.000 0.264 62 G HA3 0.299 4.260 3.960 0.000 0.000 0.264 62 G C -1.992 172.174 174.900 -1.224 0.000 1.221 62 G CA -0.298 43.669 45.100 -1.890 0.000 0.912 62 G HN 0.919 nan 8.290 nan 0.000 0.483 63 D N -0.864 119.104 120.400 -0.719 0.000 2.384 63 D HA 0.496 5.136 4.640 0.000 0.000 0.244 63 D C 1.108 177.249 176.300 -0.265 0.000 1.251 63 D CA 0.228 54.088 54.000 -0.234 0.000 0.961 63 D CB 1.216 41.981 40.800 -0.059 0.000 1.116 63 D HN 0.868 nan 8.370 nan 0.000 0.484 64 R N -1.111 119.219 120.500 -0.284 0.000 3.471 64 R HA -0.125 4.215 4.340 0.000 0.000 0.317 64 R C 0.409 176.635 176.300 -0.124 0.000 0.656 64 R CA 2.945 58.968 56.100 -0.128 0.000 1.624 64 R CB -1.706 28.541 30.300 -0.087 0.000 1.657 64 R HN 1.599 nan 8.270 nan 0.000 0.468 65 G N -2.073 106.548 108.800 -0.297 0.000 2.340 65 G HA2 0.215 4.175 3.960 0.000 0.000 0.282 65 G HA3 0.215 4.175 3.960 0.000 0.000 0.282 65 G C -1.144 173.720 174.900 -0.059 0.000 1.312 65 G CA -0.473 44.461 45.100 -0.277 0.000 0.942 65 G HN 0.344 nan 8.290 nan 0.000 0.495 66 I N 0.684 121.316 120.570 0.103 0.000 2.336 66 I HA 0.472 4.642 4.170 0.000 0.000 0.292 66 I C -0.233 175.968 176.117 0.139 0.000 0.991 66 I CA -0.667 60.716 61.300 0.139 0.000 1.227 66 I CB 1.583 39.736 38.000 0.255 0.000 1.366 66 I HN 0.433 nan 8.210 nan 0.000 0.466 67 L N 8.868 130.153 121.223 0.103 0.000 2.277 67 L HA 0.517 4.857 4.340 0.000 0.000 0.284 67 L C -0.520 176.451 176.870 0.167 0.000 1.028 67 L CA 0.009 54.924 54.840 0.125 0.000 0.835 67 L CB 0.454 42.572 42.059 0.099 0.000 1.215 67 L HN 0.397 nan 8.230 nan 0.000 0.425 68 I N 5.409 126.086 120.570 0.178 0.000 2.352 68 I HA 0.228 4.398 4.170 0.000 0.000 0.290 68 I C -0.019 176.194 176.117 0.161 0.000 1.036 68 I CA -0.148 61.250 61.300 0.164 0.000 1.336 68 I CB 0.406 38.501 38.000 0.158 0.000 1.407 68 I HN 0.649 nan 8.210 nan 0.000 0.497 69 H N 7.417 126.474 119.070 -0.022 0.000 2.524 69 H HA 0.511 5.067 4.556 0.000 0.000 0.353 69 H C -1.373 173.826 175.328 -0.215 0.000 1.136 69 H CA -0.664 55.259 56.048 -0.209 0.000 1.193 69 H CB 1.943 31.605 29.762 -0.167 0.000 1.558 69 H HN 0.742 nan 8.280 nan 0.000 0.515 70 N N 1.649 120.047 118.700 -0.504 0.000 3.316 70 N HA 0.250 4.990 4.740 0.000 0.000 0.300 70 N C -1.743 173.466 175.510 -0.503 0.000 1.567 70 N CA -0.524 52.231 53.050 -0.492 0.000 0.821 70 N CB 2.768 41.108 38.487 -0.245 0.000 1.748 70 N HN 0.416 nan 8.380 nan 0.000 0.603 71 T N 0.986 115.347 114.554 -0.321 0.000 3.143 71 T HA 0.477 4.827 4.350 0.000 0.000 0.312 71 T C -1.405 173.188 174.700 -0.179 0.000 0.986 71 T CA -0.307 61.662 62.100 -0.218 0.000 1.024 71 T CB 0.340 69.099 68.868 -0.181 0.000 1.030 71 T HN 0.249 nan 8.240 nan 0.000 0.448 72 I N 4.234 124.709 120.570 -0.158 0.000 2.418 72 I HA 0.398 4.568 4.170 0.000 0.000 0.287 72 I C -0.028 176.043 176.117 -0.076 0.000 1.008 72 I CA -0.840 60.311 61.300 -0.249 0.000 1.104 72 I CB 1.052 38.879 38.000 -0.289 0.000 1.264 72 I HN 0.879 nan 8.210 nan 0.000 0.438 73 F N 4.955 124.911 119.950 0.011 0.000 3.093 73 F HA -0.298 4.229 4.527 0.000 0.000 0.287 73 F C 1.591 177.411 175.800 0.033 0.000 0.882 73 F CA 0.510 58.527 58.000 0.029 0.000 1.063 73 F CB -1.397 37.635 39.000 0.052 0.000 1.097 73 F HN 0.893 nan 8.300 nan 0.000 0.604 74 G N -1.105 107.781 108.800 0.144 0.000 2.184 74 G HA2 -0.302 3.659 3.960 0.000 0.000 0.264 74 G HA3 -0.302 3.659 3.960 0.000 0.000 0.264 74 G C 0.071 175.013 174.900 0.071 0.000 0.975 74 G CA 0.524 45.677 45.100 0.089 0.000 0.642 74 G HN 0.408 nan 8.290 nan 0.000 0.536 75 E N 0.880 121.130 120.200 0.083 0.000 2.277 75 E HA 0.412 4.762 4.350 0.000 0.000 0.274 75 E C 0.308 176.858 176.600 -0.083 0.000 1.022 75 E CA -0.610 55.803 56.400 0.022 0.000 0.853 75 E CB 0.629 30.379 29.700 0.084 0.000 1.086 75 E HN 0.317 nan 8.360 nan 0.000 0.397 76 Q N 1.025 120.751 119.800 -0.124 0.000 2.271 76 Q HA 0.212 4.552 4.340 0.000 0.000 0.273 76 Q C -0.373 175.486 176.000 -0.235 0.000 1.051 76 Q CA -0.011 55.711 55.803 -0.136 0.000 0.901 76 Q CB 0.674 29.416 28.738 0.006 0.000 1.174 76 Q HN 0.182 nan 8.270 nan 0.000 0.385 77 V N 4.668 124.373 119.914 -0.348 0.000 2.540 77 V HA 0.560 4.680 4.120 0.000 0.000 0.302 77 V C -0.694 175.116 176.094 -0.473 0.000 1.035 77 V CA -0.646 61.486 62.300 -0.280 0.000 0.873 77 V CB 1.195 32.904 31.823 -0.190 0.000 0.992 77 V HN 0.548 nan 8.190 nan 0.000 0.428 78 F N 4.102 124.041 119.950 -0.019 0.000 2.578 78 F HA 0.645 5.172 4.527 0.000 0.000 0.311 78 F C -0.339 175.434 175.800 -0.045 0.000 1.094 78 F CA -0.648 57.342 58.000 -0.017 0.000 0.923 78 F CB 2.069 41.022 39.000 -0.078 0.000 1.230 78 F HN 0.240 nan 8.300 nan 0.000 0.450 79 L N 5.802 127.111 121.223 0.142 0.000 2.427 79 L HA 0.503 4.843 4.340 0.000 0.000 0.264 79 L C -2.759 174.154 176.870 0.072 0.000 0.989 79 L CA -1.861 53.001 54.840 0.036 0.000 0.865 79 L CB 2.152 44.172 42.059 -0.066 0.000 1.209 79 L HN 0.281 nan 8.230 nan 0.000 0.430 80 P HA 0.235 nan 4.420 nan 0.000 0.292 80 P C -1.006 176.317 177.300 0.039 0.000 1.326 80 P CA -0.328 62.800 63.100 0.047 0.000 0.787 80 P CB 1.182 32.886 31.700 0.007 0.000 0.903 81 L N 3.724 125.008 121.223 0.103 0.000 2.287 81 L HA 0.275 4.615 4.340 0.000 0.000 0.280 81 L C 1.007 177.982 176.870 0.175 0.000 1.055 81 L CA -0.595 54.319 54.840 0.124 0.000 0.863 81 L CB 0.407 42.630 42.059 0.273 0.000 1.245 81 L HN 0.218 nan 8.230 nan 0.000 0.432 82 E N 2.940 123.161 120.200 0.036 0.000 2.414 82 E HA -0.080 4.270 4.350 0.000 0.000 0.263 82 E C 1.205 177.821 176.600 0.027 0.000 1.000 82 E CA 0.032 56.421 56.400 -0.019 0.000 0.914 82 E CB 0.747 30.375 29.700 -0.120 0.000 0.948 82 E HN 0.516 nan 8.360 nan 0.000 0.444 83 H N 1.955 120.948 119.070 -0.128 0.000 2.426 83 H HA -0.152 4.404 4.556 0.000 0.000 0.298 83 H C 1.339 176.746 175.328 0.132 0.000 1.107 83 H CA 1.717 57.627 56.048 -0.229 0.000 1.298 83 H CB -0.264 29.045 29.762 -0.754 0.000 1.377 83 H HN 0.374 nan 8.280 nan 0.000 0.519 84 S N 0.493 115.819 115.700 -0.623 0.000 2.493 84 S HA -0.159 4.311 4.470 0.000 0.000 0.243 84 S C 1.750 176.277 174.600 -0.121 0.000 0.991 84 S CA 1.105 59.096 58.200 -0.349 0.000 0.957 84 S CB -0.310 62.654 63.200 -0.393 0.000 0.756 84 S HN 0.584 nan 8.310 nan 0.000 0.521 85 Q N -0.317 119.419 119.800 -0.107 0.000 2.403 85 Q HA 0.288 4.628 4.340 0.000 0.000 0.203 85 Q C -0.708 175.096 176.000 -0.326 0.000 0.932 85 Q CA 0.115 55.773 55.803 -0.242 0.000 0.945 85 Q CB 0.158 28.671 28.738 -0.376 0.000 1.045 85 Q HN 0.591 nan 8.270 nan 0.000 0.511 86 F N -1.166 118.809 119.950 0.040 0.000 2.440 86 F HA 0.201 4.728 4.527 0.000 0.000 0.328 86 F C 1.500 177.355 175.800 0.091 0.000 1.070 86 F CA -0.650 57.414 58.000 0.107 0.000 1.011 86 F CB 1.328 40.477 39.000 0.248 0.000 1.226 86 F HN -0.214 nan 8.300 nan 0.000 0.491 87 S N 0.155 116.008 115.700 0.254 0.000 2.368 87 S HA -0.114 4.356 4.470 0.000 0.000 0.225 87 S C 0.671 175.373 174.600 0.169 0.000 1.030 87 S CA 1.104 59.394 58.200 0.150 0.000 0.999 87 S CB -0.117 63.142 63.200 0.098 0.000 0.844 87 S HN 0.548 nan 8.310 nan 0.000 0.459 88 R N -0.934 119.696 120.500 0.217 0.000 2.626 88 R HA 0.460 4.800 4.340 0.000 0.000 0.274 88 R C -2.310 174.133 176.300 0.237 0.000 1.031 88 R CA -0.615 55.596 56.100 0.186 0.000 0.898 88 R CB 1.309 31.665 30.300 0.092 0.000 1.222 88 R HN 0.226 nan 8.270 nan 0.000 0.455 89 Y N 3.670 124.030 120.300 0.099 0.000 2.301 89 Y HA 0.379 4.929 4.550 0.000 0.000 0.325 89 Y C -1.453 174.482 175.900 0.059 0.000 1.103 89 Y CA -0.658 57.471 58.100 0.048 0.000 1.182 89 Y CB 1.179 39.682 38.460 0.072 0.000 1.139 89 Y HN 0.509 nan 8.280 nan 0.000 0.443 90 R N 6.346 126.819 120.500 -0.045 0.000 2.534 90 R HA 0.327 4.668 4.340 0.000 0.000 0.301 90 R C -1.893 174.431 176.300 0.040 0.000 0.961 90 R CA -0.436 55.692 56.100 0.046 0.000 0.871 90 R CB 1.340 31.634 30.300 -0.009 0.000 1.170 90 R HN 0.780 nan 8.270 nan 0.000 0.446 91 W N 5.371 126.653 121.300 -0.030 0.000 2.950 91 W HA 0.536 5.196 4.660 0.000 0.000 0.340 91 W C -1.415 175.105 176.519 0.001 0.000 1.139 91 W CA -0.690 56.642 57.345 -0.021 0.000 1.188 91 W CB 2.051 31.563 29.460 0.087 0.000 1.426 91 W HN 0.632 nan 8.180 nan 0.000 0.531 92 R N 1.861 121.961 120.500 -0.667 0.000 2.629 92 R HA 0.565 4.905 4.340 0.000 0.000 0.266 92 R C -0.171 175.835 176.300 -0.491 0.000 1.051 92 R CA -0.277 55.626 56.100 -0.329 0.000 0.895 92 R CB 1.574 31.734 30.300 -0.232 0.000 1.246 92 R HN 0.840 nan 8.270 nan 0.000 0.459 93 G N 1.919 110.656 108.800 -0.105 0.000 2.712 93 G HA2 -0.148 3.812 3.960 0.000 0.000 0.683 93 G HA3 -0.148 3.812 3.960 0.000 0.000 0.683 93 G C -2.721 172.326 174.900 0.244 0.000 1.320 93 G CA -1.262 43.831 45.100 -0.012 0.000 0.847 93 G HN 0.400 nan 8.290 nan 0.000 0.553 94 P HA 0.344 nan 4.420 nan 0.000 0.271 94 P C 0.886 178.444 177.300 0.430 0.000 1.233 94 P CA 0.633 63.882 63.100 0.248 0.000 0.795 94 P CB 0.215 32.002 31.700 0.144 0.000 0.936 95 T N -1.337 113.398 114.554 0.302 0.000 2.919 95 T HA 0.518 4.868 4.350 0.000 0.000 0.302 95 T C -0.222 174.634 174.700 0.260 0.000 1.031 95 T CA -0.531 61.710 62.100 0.234 0.000 1.127 95 T CB -0.012 68.919 68.868 0.105 0.000 0.952 95 T HN 0.436 nan 8.240 nan 0.000 0.540 96 A N 2.452 125.392 122.820 0.201 0.000 2.350 96 A HA 0.853 5.173 4.320 0.000 0.000 0.324 96 A C -0.003 177.299 177.584 -0.471 0.000 1.118 96 A CA -0.723 51.267 52.037 -0.078 0.000 0.783 96 A CB 1.282 20.341 19.000 0.098 0.000 1.236 96 A HN 1.474 nan 8.150 nan 0.000 0.457 97 A N 1.266 123.527 122.820 -0.931 0.000 2.337 97 A HA 0.889 5.209 4.320 0.000 0.000 0.329 97 A C -1.186 175.871 177.584 -0.879 0.000 1.146 97 A CA -0.363 51.090 52.037 -0.973 0.000 0.800 97 A CB 0.434 18.370 19.000 -1.773 0.000 1.220 97 A HN 0.797 nan 8.150 nan 0.000 0.472 98 F N 1.093 120.934 119.950 -0.183 0.000 2.581 98 F HA 0.458 4.985 4.527 0.000 0.000 0.311 98 F C -0.124 175.640 175.800 -0.060 0.000 1.113 98 F CA -0.576 57.373 58.000 -0.084 0.000 0.935 98 F CB 1.683 40.665 39.000 -0.030 0.000 1.232 98 F HN 0.400 nan 8.300 nan 0.000 0.445 99 L N 2.142 123.445 121.223 0.134 0.000 2.417 99 L HA 0.196 4.537 4.340 0.000 0.000 0.268 99 L C 1.418 178.342 176.870 0.090 0.000 1.158 99 L CA -0.072 54.813 54.840 0.075 0.000 0.819 99 L CB 1.407 43.493 42.059 0.045 0.000 1.112 99 L HN 0.933 nan 8.230 nan 0.000 0.458 100 S N 2.599 118.336 115.700 0.062 0.000 2.406 100 S HA 0.032 4.502 4.470 0.000 0.000 0.228 100 S C 0.710 175.330 174.600 0.034 0.000 1.020 100 S CA 0.130 58.363 58.200 0.055 0.000 0.965 100 S CB -0.218 63.018 63.200 0.061 0.000 0.798 100 S HN 0.421 nan 8.310 nan 0.000 0.488 101 L N 2.342 123.581 121.223 0.027 0.000 2.380 101 L HA 0.411 4.751 4.340 0.000 0.000 0.273 101 L C -0.900 175.981 176.870 0.018 0.000 1.138 101 L CA -0.521 54.330 54.840 0.017 0.000 0.832 101 L CB 1.204 43.269 42.059 0.011 0.000 1.124 101 L HN 0.091 nan 8.230 nan 0.000 0.454 102 V N 3.002 122.922 119.914 0.009 0.000 2.439 102 V HA 0.190 4.310 4.120 0.000 0.000 0.277 102 V C -0.296 175.799 176.094 0.002 0.000 1.008 102 V CA -0.480 61.825 62.300 0.007 0.000 0.846 102 V CB 1.118 32.941 31.823 -0.001 0.000 1.031 102 V HN 0.921 nan 8.190 nan 0.000 0.441 103 D N 4.032 124.435 120.400 0.005 0.000 3.585 103 D HA -0.170 4.470 4.640 0.000 0.000 0.251 103 D C 0.876 177.175 176.300 -0.001 0.000 1.065 103 D CA 1.361 55.362 54.000 0.001 0.000 1.048 103 D CB -0.099 40.700 40.800 -0.003 0.000 0.952 103 D HN 0.955 nan 8.370 nan 0.000 0.421 104 Q N 1.164 120.965 119.800 0.001 0.000 2.561 104 Q HA -0.368 3.972 4.340 0.000 0.000 0.449 104 Q C -0.126 175.873 176.000 -0.002 0.000 0.575 104 Q CA 2.671 58.473 55.803 -0.001 0.000 1.008 104 Q CB -0.680 28.056 28.738 -0.002 0.000 1.835 104 Q HN 0.619 nan 8.270 nan 0.000 1.046 105 K N 1.653 122.050 120.400 -0.005 0.000 3.277 105 K HA 0.191 4.511 4.320 0.000 0.000 0.280 105 K C -0.652 175.942 176.600 -0.009 0.000 1.182 105 K CA 0.250 56.533 56.287 -0.007 0.000 1.219 105 K CB 0.049 32.543 32.500 -0.010 0.000 1.373 105 K HN 0.155 nan 8.250 nan 0.000 0.392 106 R N 0.157 120.654 120.500 -0.006 0.000 2.518 106 R HA 0.176 4.516 4.340 0.000 0.000 0.287 106 R C -1.191 175.107 176.300 -0.004 0.000 1.135 106 R CA -0.414 55.682 56.100 -0.007 0.000 0.967 106 R CB 1.902 32.196 30.300 -0.010 0.000 1.212 106 R HN 0.035 nan 8.270 nan 0.000 0.422 107 S N 2.355 118.053 115.700 -0.003 0.000 2.566 107 S HA 0.403 4.874 4.470 0.000 0.000 0.298 107 S C 0.905 175.491 174.600 -0.022 0.000 1.083 107 S CA -0.801 57.399 58.200 0.001 0.000 0.978 107 S CB 1.246 64.459 63.200 0.022 0.000 1.073 107 S HN 0.682 nan 8.310 nan 0.000 0.491 108 L N 3.143 124.353 121.223 -0.021 0.000 2.456 108 L HA 0.078 4.419 4.340 0.000 0.000 0.224 108 L C 1.263 178.080 176.870 -0.089 0.000 1.148 108 L CA 0.848 55.651 54.840 -0.062 0.000 0.825 108 L CB -0.216 41.818 42.059 -0.042 0.000 0.937 108 L HN 0.671 nan 8.230 nan 0.000 0.450 109 L N -2.312 118.905 121.223 -0.011 0.000 2.616 109 L HA 0.076 4.416 4.340 0.000 0.000 0.229 109 L C 2.296 179.155 176.870 -0.019 0.000 1.110 109 L CA -0.083 54.775 54.840 0.030 0.000 0.884 109 L CB 0.163 42.372 42.059 0.251 0.000 1.115 109 L HN 0.063 nan 8.230 nan 0.000 0.481 110 S N 0.339 116.026 115.700 -0.022 0.000 2.387 110 S HA -0.174 4.296 4.470 0.000 0.000 0.230 110 S C 2.073 176.674 174.600 0.001 0.000 1.035 110 S CA 1.401 59.608 58.200 0.011 0.000 1.014 110 S CB -0.281 62.926 63.200 0.012 0.000 0.836 110 S HN 0.240 nan 8.310 nan 0.000 0.466 111 V N 0.829 120.662 119.914 -0.134 0.000 2.453 111 V HA -0.217 3.903 4.120 0.000 0.000 0.252 111 V C 1.647 177.620 176.094 -0.202 0.000 1.068 111 V CA 1.712 63.896 62.300 -0.192 0.000 1.070 111 V CB -1.065 30.363 31.823 -0.659 0.000 0.664 111 V HN 0.538 nan 8.190 nan 0.000 0.461 112 F N -0.708 119.194 119.950 -0.081 0.000 2.776 112 F HA 0.249 4.776 4.527 0.000 0.000 0.300 112 F C 1.489 177.298 175.800 0.015 0.000 1.116 112 F CA -0.674 57.231 58.000 -0.158 0.000 1.375 112 F CB 0.029 38.625 39.000 -0.674 0.000 1.109 112 F HN 0.012 nan 8.300 nan 0.000 0.585 113 R N 1.684 122.300 120.500 0.193 0.000 2.697 113 R HA 0.061 4.401 4.340 0.000 0.000 0.265 113 R C 1.326 177.712 176.300 0.142 0.000 1.009 113 R CA 0.569 56.768 56.100 0.165 0.000 1.099 113 R CB 0.312 30.667 30.300 0.091 0.000 0.965 113 R HN 0.208 nan 8.270 nan 0.000 0.428 114 A N 3.694 126.588 122.820 0.124 0.000 1.883 114 A HA -0.356 3.964 4.320 0.000 0.000 0.232 114 A C 1.116 178.748 177.584 0.079 0.000 1.671 114 A CA 2.720 54.814 52.037 0.095 0.000 0.748 114 A CB -0.780 18.259 19.000 0.067 0.000 0.850 114 A HN 0.904 nan 8.150 nan 0.000 0.488 115 N N -2.364 116.365 118.700 0.049 0.000 2.232 115 N HA 0.203 4.943 4.740 0.000 0.000 0.240 115 N C 0.950 176.450 175.510 -0.016 0.000 1.307 115 N CA 0.019 53.089 53.050 0.033 0.000 0.859 115 N CB 0.509 39.008 38.487 0.020 0.000 1.260 115 N HN 0.522 nan 8.380 nan 0.000 0.501 116 Q N -0.478 119.290 119.800 -0.054 0.000 2.248 116 Q HA -0.121 4.219 4.340 0.000 0.000 0.208 116 Q C -0.456 175.271 176.000 -0.454 0.000 0.984 116 Q CA 1.335 56.982 55.803 -0.259 0.000 0.875 116 Q CB 0.069 28.628 28.738 -0.299 0.000 0.910 116 Q HN 0.457 nan 8.270 nan 0.000 0.433 117 Y N -0.676 119.622 120.300 -0.003 0.000 2.592 117 Y HA 0.215 4.766 4.550 0.000 0.000 0.354 117 Y C -1.912 173.996 175.900 0.013 0.000 1.063 117 Y CA -2.141 55.956 58.100 -0.004 0.000 1.205 117 Y CB 1.256 39.706 38.460 -0.018 0.000 1.106 117 Y HN 0.032 nan 8.280 nan 0.000 0.649 118 P HA 0.030 nan 4.420 nan 0.000 0.285 118 P C -0.350 177.004 177.300 0.089 0.000 1.521 118 P CA 0.917 64.069 63.100 0.086 0.000 0.792 118 P CB 0.347 32.076 31.700 0.048 0.000 1.613 119 D N -1.634 118.836 120.400 0.117 0.000 2.475 119 D HA 0.038 4.678 4.640 0.000 0.000 0.306 119 D C 0.377 176.731 176.300 0.090 0.000 1.304 119 D CA -0.369 53.687 54.000 0.092 0.000 0.862 119 D CB 0.061 40.913 40.800 0.086 0.000 1.306 119 D HN 0.071 nan 8.370 nan 0.000 0.494 120 L N 2.501 123.785 121.223 0.102 0.000 2.706 120 L HA -0.117 4.223 4.340 0.000 0.000 0.282 120 L C 1.323 178.232 176.870 0.065 0.000 1.219 120 L CA 0.958 55.832 54.840 0.056 0.000 0.935 120 L CB 0.337 42.431 42.059 0.058 0.000 1.204 120 L HN -0.109 nan 8.230 nan 0.000 0.491 121 R N 3.500 124.046 120.500 0.077 0.000 2.164 121 R HA 0.291 4.631 4.340 0.000 0.000 0.198 121 R C 0.327 176.667 176.300 0.067 0.000 1.028 121 R CA 0.300 56.445 56.100 0.076 0.000 1.083 121 R CB 0.218 30.576 30.300 0.096 0.000 1.026 121 R HN 0.660 nan 8.270 nan 0.000 0.514 122 R N 0.160 120.736 120.500 0.126 0.000 2.643 122 R HA 0.435 4.775 4.340 0.000 0.000 0.269 122 R C -1.840 174.601 176.300 0.235 0.000 1.037 122 R CA -0.404 55.761 56.100 0.107 0.000 0.894 122 R CB 2.229 32.469 30.300 -0.100 0.000 1.238 122 R HN -0.150 nan 8.270 nan 0.000 0.459 123 V N 2.792 122.819 119.914 0.188 0.000 2.668 123 V HA 0.428 4.548 4.120 0.000 0.000 0.304 123 V C -0.816 175.395 176.094 0.195 0.000 1.071 123 V CA -0.780 61.624 62.300 0.175 0.000 0.894 123 V CB 1.953 33.824 31.823 0.080 0.000 1.008 123 V HN 0.787 nan 8.190 nan 0.000 0.425 124 E N 4.201 124.538 120.200 0.227 0.000 2.299 124 E HA 0.766 5.116 4.350 0.000 0.000 0.265 124 E C -1.536 175.106 176.600 0.070 0.000 0.911 124 E CA -0.906 55.592 56.400 0.163 0.000 0.789 124 E CB 3.077 32.921 29.700 0.239 0.000 1.246 124 E HN 0.456 nan 8.360 nan 0.000 0.427 125 L N 1.146 122.375 121.223 0.010 0.000 2.410 125 L HA 0.749 5.089 4.340 0.000 0.000 0.270 125 L C -0.949 175.873 176.870 -0.080 0.000 0.983 125 L CA -0.916 53.889 54.840 -0.058 0.000 0.822 125 L CB 1.941 43.950 42.059 -0.083 0.000 1.285 125 L HN 0.560 nan 8.230 nan 0.000 0.409 126 A N 3.983 126.751 122.820 -0.088 0.000 2.375 126 A HA 0.825 5.145 4.320 0.000 0.000 0.295 126 A C -1.174 176.354 177.584 -0.093 0.000 1.066 126 A CA -0.346 51.639 52.037 -0.086 0.000 0.722 126 A CB 1.129 20.098 19.000 -0.051 0.000 1.206 126 A HN 0.502 nan 8.150 nan 0.000 0.435 127 I N 2.677 123.182 120.570 -0.109 0.000 2.355 127 I HA 0.520 4.690 4.170 0.000 0.000 0.288 127 I C 0.622 176.679 176.117 -0.099 0.000 0.999 127 I CA 0.153 61.410 61.300 -0.072 0.000 1.163 127 I CB 1.894 39.866 38.000 -0.047 0.000 1.316 127 I HN 0.690 nan 8.210 nan 0.000 0.454 128 T N 1.922 116.452 114.554 -0.041 0.000 2.930 128 T HA 0.988 5.338 4.350 0.000 0.000 0.290 128 T C 0.097 174.793 174.700 -0.007 0.000 1.052 128 T CA -0.352 61.722 62.100 -0.043 0.000 1.017 128 T CB 1.896 70.745 68.868 -0.030 0.000 1.137 128 T HN 1.236 nan 8.240 nan 0.000 0.511 129 G N 0.592 109.385 108.800 -0.012 0.000 2.466 129 G HA2 0.157 4.118 3.960 0.000 0.000 0.316 129 G HA3 0.157 4.118 3.960 0.000 0.000 0.316 129 G C -1.664 173.249 174.900 0.021 0.000 1.270 129 G CA -0.917 44.197 45.100 0.022 0.000 0.982 129 G HN 0.871 nan 8.290 nan 0.000 0.506 130 Q N -0.241 119.601 119.800 0.070 0.000 2.337 130 Q HA 0.652 4.993 4.340 0.000 0.000 0.266 130 Q C 0.427 176.496 176.000 0.114 0.000 1.023 130 Q CA -0.164 55.684 55.803 0.075 0.000 0.829 130 Q CB 2.116 30.908 28.738 0.090 0.000 1.306 130 Q HN 1.413 nan 8.270 nan 0.000 0.449 131 A N 3.554 126.406 122.820 0.053 0.000 2.445 131 A HA 0.287 4.607 4.320 0.000 0.000 0.242 131 A C -1.684 175.905 177.584 0.008 0.000 1.075 131 A CA -0.719 51.317 52.037 -0.001 0.000 0.777 131 A CB -0.130 18.868 19.000 -0.002 0.000 1.013 131 A HN 0.488 nan 8.150 nan 0.000 0.493 132 P HA 0.272 nan 4.420 nan 0.000 0.241 132 P C -0.809 176.027 177.300 -0.774 0.000 1.783 132 P CA 0.308 63.103 63.100 -0.508 0.000 1.052 132 P CB -0.305 31.045 31.700 -0.583 0.000 1.594 133 F N -0.432 119.523 119.950 0.008 0.000 2.818 133 F HA 0.394 4.922 4.527 0.000 0.000 0.369 133 F C 1.118 176.930 175.800 0.021 0.000 1.327 133 F CA -0.713 57.294 58.000 0.012 0.000 1.211 133 F CB 0.469 39.475 39.000 0.010 0.000 1.036 133 F HN -0.280 nan 8.300 nan 0.000 0.510 134 R N 0.190 120.755 120.500 0.109 0.000 2.583 134 R HA 0.662 5.002 4.340 0.000 0.000 0.268 134 R C 0.396 176.799 176.300 0.173 0.000 1.101 134 R CA -0.282 55.887 56.100 0.115 0.000 1.180 134 R CB 1.088 31.437 30.300 0.081 0.000 1.128 134 R HN 0.216 nan 8.270 nan 0.000 0.568 135 T N -0.433 114.230 114.554 0.183 0.000 2.916 135 T HA 0.434 4.784 4.350 0.000 0.000 0.305 135 T C -1.545 173.238 174.700 0.139 0.000 1.119 135 T CA -0.903 61.324 62.100 0.211 0.000 1.008 135 T CB 1.364 70.304 68.868 0.119 0.000 1.129 135 T HN 0.243 nan 8.240 nan 0.000 0.480 136 L N 3.726 124.979 121.223 0.049 0.000 2.322 136 L HA 0.850 5.191 4.340 0.000 0.000 0.279 136 L C -1.199 175.592 176.870 -0.132 0.000 1.036 136 L CA -0.545 54.178 54.840 -0.194 0.000 0.807 136 L CB 1.607 43.247 42.059 -0.699 0.000 1.226 136 L HN 0.637 nan 8.230 nan 0.000 0.433 137 V N 5.048 124.888 119.914 -0.122 0.000 2.443 137 V HA 0.411 4.531 4.120 0.000 0.000 0.293 137 V C -0.471 175.562 176.094 -0.101 0.000 1.021 137 V CA -0.552 61.691 62.300 -0.094 0.000 0.848 137 V CB 1.382 33.167 31.823 -0.064 0.000 0.998 137 V HN 0.838 nan 8.190 nan 0.000 0.424 138 Q N 5.413 125.144 119.800 -0.115 0.000 2.368 138 Q HA 0.483 4.823 4.340 0.000 0.000 0.256 138 Q C -0.598 175.315 176.000 -0.146 0.000 0.980 138 Q CA -0.597 55.133 55.803 -0.120 0.000 0.887 138 Q CB 0.885 29.535 28.738 -0.148 0.000 1.221 138 Q HN 0.645 nan 8.270 nan 0.000 0.458 139 R N 4.334 124.758 120.500 -0.126 0.000 2.460 139 R HA 0.532 4.872 4.340 0.000 0.000 0.303 139 R C -0.598 175.531 176.300 -0.284 0.000 0.968 139 R CA -0.619 55.309 56.100 -0.286 0.000 0.889 139 R CB 1.302 31.386 30.300 -0.360 0.000 1.123 139 R HN 0.613 nan 8.270 nan 0.000 0.455 140 I N 2.154 122.455 120.570 -0.449 0.000 2.406 140 I HA 0.360 4.530 4.170 0.000 0.000 0.290 140 I C -0.327 175.561 176.117 -0.382 0.000 0.999 140 I CA -0.640 60.458 61.300 -0.338 0.000 1.124 140 I CB 1.698 39.412 38.000 -0.478 0.000 1.289 140 I HN 0.321 nan 8.210 nan 0.000 0.441 141 W N 4.585 125.791 121.300 -0.156 0.000 2.573 141 W HA 0.513 5.173 4.660 0.000 0.000 0.326 141 W C 0.194 176.658 176.519 -0.093 0.000 1.049 141 W CA -0.315 56.971 57.345 -0.099 0.000 1.220 141 W CB 2.345 31.767 29.460 -0.063 0.000 1.373 141 W HN 0.394 nan 8.180 nan 0.000 0.507 142 T N 0.203 114.839 114.554 0.137 0.000 2.693 142 T HA 0.409 4.759 4.350 0.000 0.000 0.278 142 T C -0.529 174.232 174.700 0.102 0.000 0.994 142 T CA -0.315 61.839 62.100 0.091 0.000 1.033 142 T CB 1.347 70.249 68.868 0.057 0.000 1.342 142 T HN 0.265 nan 8.240 nan 0.000 0.538 143 T N 1.294 115.893 114.554 0.076 0.000 2.811 143 T HA 0.637 4.987 4.350 0.000 0.000 0.309 143 T C 0.039 174.771 174.700 0.053 0.000 1.005 143 T CA -0.581 61.557 62.100 0.064 0.000 0.955 143 T CB 0.327 69.225 68.868 0.051 0.000 0.970 143 T HN 0.545 nan 8.240 nan 0.000 0.496 144 T N 1.505 116.090 114.554 0.051 0.000 2.819 144 T HA 0.374 4.724 4.350 0.000 0.000 0.271 144 T C 1.914 176.632 174.700 0.031 0.000 0.986 144 T CA -0.307 61.816 62.100 0.037 0.000 0.989 144 T CB 0.720 69.606 68.868 0.030 0.000 1.396 144 T HN 0.633 nan 8.240 nan 0.000 0.597 145 S N 0.106 115.820 115.700 0.023 0.000 2.413 145 S HA -0.169 4.302 4.470 0.000 0.000 0.237 145 S C 0.375 174.988 174.600 0.021 0.000 1.044 145 S CA 1.300 59.511 58.200 0.019 0.000 1.024 145 S CB -1.001 62.207 63.200 0.013 0.000 0.829 145 S HN 0.678 nan 8.310 nan 0.000 0.475 146 D N 1.317 121.734 120.400 0.027 0.000 2.352 146 D HA 0.456 5.096 4.640 0.000 0.000 0.238 146 D C 1.421 177.738 176.300 0.028 0.000 1.286 146 D CA 0.749 54.767 54.000 0.029 0.000 0.923 146 D CB 0.020 40.844 40.800 0.041 0.000 1.146 146 D HN 0.253 nan 8.370 nan 0.000 0.471 147 G N -1.014 107.801 108.800 0.025 0.000 2.848 147 G HA2 0.055 4.016 3.960 0.000 0.000 0.208 147 G HA3 0.055 4.016 3.960 0.000 0.000 0.208 147 G C 0.569 175.483 174.900 0.023 0.000 1.152 147 G CA 0.481 45.594 45.100 0.021 0.000 0.789 147 G HN 0.321 nan 8.290 nan 0.000 0.531 148 E N -1.211 119.008 120.200 0.032 0.000 2.245 148 E HA 0.696 5.046 4.350 0.000 0.000 0.199 148 E C -0.026 176.608 176.600 0.057 0.000 0.951 148 E CA -0.184 56.237 56.400 0.034 0.000 0.866 148 E CB 0.193 29.908 29.700 0.026 0.000 2.026 148 E HN 0.076 nan 8.360 nan 0.000 0.436 149 A N -0.039 122.825 122.820 0.073 0.000 2.296 149 A HA 0.603 4.923 4.320 0.000 0.000 0.264 149 A C -0.771 176.938 177.584 0.207 0.000 1.097 149 A CA -0.216 51.904 52.037 0.138 0.000 0.811 149 A CB 0.458 19.543 19.000 0.142 0.000 1.072 149 A HN 0.261 nan 8.150 nan 0.000 0.495 150 V N 0.613 120.677 119.914 0.250 0.000 2.777 150 V HA 0.249 4.369 4.120 0.000 0.000 0.306 150 V C -0.107 175.986 176.094 -0.002 0.000 1.112 150 V CA -0.690 61.712 62.300 0.171 0.000 0.917 150 V CB 1.638 33.499 31.823 0.063 0.000 1.018 150 V HN 1.017 nan 8.190 nan 0.000 0.426 151 E N 4.201 124.277 120.200 -0.206 0.000 2.271 151 E HA 0.121 4.471 4.350 0.000 0.000 0.255 151 E C -0.267 176.058 176.600 -0.458 0.000 1.177 151 E CA -0.281 55.647 56.400 -0.786 0.000 0.946 151 E CB 0.369 29.665 29.700 -0.673 0.000 1.009 151 E HN 0.619 nan 8.360 nan 0.000 0.451 152 L N 5.192 126.159 121.223 -0.427 0.000 2.530 152 L HA -0.005 4.335 4.340 0.000 0.000 0.247 152 L C 1.725 178.439 176.870 -0.262 0.000 1.416 152 L CA -0.257 54.432 54.840 -0.251 0.000 1.202 152 L CB -0.515 41.433 42.059 -0.184 0.000 1.415 152 L HN 0.666 nan 8.230 nan 0.000 0.443 153 A N 1.162 123.833 122.820 -0.247 0.000 2.009 153 A HA -0.294 4.027 4.320 0.000 0.000 0.222 153 A C 2.493 179.988 177.584 -0.147 0.000 1.175 153 A CA 2.391 54.304 52.037 -0.206 0.000 0.651 153 A CB -0.422 18.488 19.000 -0.150 0.000 0.815 153 A HN 0.725 nan 8.150 nan 0.000 0.459 154 S N -0.807 114.826 115.700 -0.111 0.000 2.423 154 S HA -0.103 4.367 4.470 0.000 0.000 0.231 154 S C 1.450 176.006 174.600 -0.073 0.000 1.014 154 S CA 1.189 59.343 58.200 -0.076 0.000 0.965 154 S CB -0.241 62.928 63.200 -0.052 0.000 0.785 154 S HN 0.549 nan 8.310 nan 0.000 0.495 155 E N 1.665 121.810 120.200 -0.092 0.000 2.358 155 E HA 0.076 4.426 4.350 0.000 0.000 0.195 155 E C 0.355 176.887 176.600 -0.114 0.000 1.010 155 E CA 0.280 56.634 56.400 -0.075 0.000 0.856 155 E CB -0.834 28.816 29.700 -0.084 0.000 0.795 155 E HN 0.484 nan 8.360 nan 0.000 0.504 156 T N 2.507 116.972 114.554 -0.149 0.000 2.903 156 T HA -0.000 4.350 4.350 0.000 0.000 0.299 156 T C 0.103 174.741 174.700 -0.103 0.000 1.041 156 T CA 0.434 62.445 62.100 -0.148 0.000 1.138 156 T CB 0.328 69.109 68.868 -0.145 0.000 1.040 156 T HN -0.100 nan 8.240 nan 0.000 0.524 157 L N 3.772 124.934 121.223 -0.103 0.000 2.381 157 L HA 0.593 4.933 4.340 0.000 0.000 0.268 157 L C 0.033 176.859 176.870 -0.072 0.000 0.997 157 L CA -0.469 54.324 54.840 -0.078 0.000 0.818 157 L CB 1.707 43.717 42.059 -0.081 0.000 1.310 157 L HN 0.677 nan 8.230 nan 0.000 0.416 158 M N 2.490 122.062 119.600 -0.047 0.000 2.535 158 M HA 0.531 5.012 4.480 0.000 0.000 0.314 158 M C -0.878 175.419 176.300 -0.005 0.000 1.153 158 M CA -0.895 54.387 55.300 -0.030 0.000 0.924 158 M CB 2.797 35.389 32.600 -0.014 0.000 1.710 158 M HN 0.335 nan 8.290 nan 0.000 0.451 159 K N 1.947 122.360 120.400 0.022 0.000 2.565 159 K HA 0.401 4.721 4.320 0.000 0.000 0.251 159 K C -1.473 175.245 176.600 0.197 0.000 0.956 159 K CA -0.545 55.796 56.287 0.090 0.000 0.809 159 K CB 1.555 34.105 32.500 0.083 0.000 1.267 159 K HN 0.472 nan 8.250 nan 0.000 0.438 160 R N 1.846 122.452 120.500 0.176 0.000 2.539 160 R HA 0.151 4.491 4.340 0.000 0.000 0.275 160 R C 0.038 176.447 176.300 0.181 0.000 1.077 160 R CA -0.474 55.735 56.100 0.181 0.000 1.097 160 R CB 0.676 31.049 30.300 0.121 0.000 1.018 160 R HN 0.814 nan 8.270 nan 0.000 0.483 161 E N 1.390 121.634 120.200 0.075 0.000 2.442 161 E HA -0.089 4.261 4.350 0.000 0.000 0.260 161 E C 0.528 177.011 176.600 -0.194 0.000 1.148 161 E CA -0.112 56.126 56.400 -0.271 0.000 0.976 161 E CB 0.552 30.094 29.700 -0.262 0.000 0.967 161 E HN 0.456 nan 8.360 nan 0.000 0.454 162 L N 2.602 123.662 121.223 -0.272 0.000 2.610 162 L HA -0.074 4.266 4.340 0.000 0.000 0.232 162 L C 1.307 178.132 176.870 -0.076 0.000 1.149 162 L CA 0.695 55.461 54.840 -0.123 0.000 0.872 162 L CB -0.371 41.627 42.059 -0.103 0.000 0.992 162 L HN 0.911 nan 8.230 nan 0.000 0.447 163 T N -1.735 112.724 114.554 -0.157 0.000 12.892 163 T HA -0.318 4.032 4.350 0.000 0.000 0.418 163 T C 0.539 175.183 174.700 -0.094 0.000 1.450 163 T CA 1.726 63.692 62.100 -0.222 0.000 2.382 163 T CB -0.692 68.077 68.868 -0.166 0.000 2.816 163 T HN 0.416 nan 8.240 nan 0.000 0.702 164 S N 0.968 116.669 115.700 0.003 0.000 2.548 164 S HA 0.725 5.195 4.470 0.000 0.000 0.276 164 S C -1.571 173.118 174.600 0.148 0.000 1.129 164 S CA -0.383 57.835 58.200 0.030 0.000 0.931 164 S CB 1.206 64.394 63.200 -0.020 0.000 1.068 164 S HN 0.878 nan 8.310 nan 0.000 0.480 165 F N 1.959 121.873 119.950 -0.060 0.000 2.744 165 F HA 0.808 5.335 4.527 0.000 0.000 0.311 165 F C -1.940 173.845 175.800 -0.025 0.000 1.144 165 F CA -0.949 57.027 58.000 -0.040 0.000 0.938 165 F CB 1.020 39.991 39.000 -0.048 0.000 1.292 165 F HN 0.475 nan 8.300 nan 0.000 0.444 166 V N 3.210 123.064 119.914 -0.100 0.000 2.711 166 V HA 0.793 4.913 4.120 0.000 0.000 0.304 166 V C -1.962 174.187 176.094 0.091 0.000 1.097 166 V CA -0.527 61.672 62.300 -0.168 0.000 0.906 166 V CB 2.007 33.750 31.823 -0.133 0.000 1.015 166 V HN 0.978 nan 8.190 nan 0.000 0.427 167 V N 7.206 127.192 119.914 0.121 0.000 2.531 167 V HA 0.526 4.646 4.120 0.000 0.000 0.301 167 V C -0.209 175.931 176.094 0.076 0.000 1.034 167 V CA -0.720 61.689 62.300 0.182 0.000 0.865 167 V CB 1.759 33.755 31.823 0.289 0.000 0.995 167 V HN 0.763 nan 8.190 nan 0.000 0.424 168 L N 4.647 125.904 121.223 0.057 0.000 2.313 168 L HA 0.565 4.905 4.340 0.000 0.000 0.282 168 L C -0.195 176.667 176.870 -0.013 0.000 1.092 168 L CA -0.202 54.641 54.840 0.004 0.000 0.831 168 L CB 1.468 43.533 42.059 0.010 0.000 1.159 168 L HN 0.531 nan 8.230 nan 0.000 0.442 169 V N 6.236 126.088 119.914 -0.102 0.000 2.680 169 V HA 0.594 4.715 4.120 0.000 0.000 0.309 169 V C -1.912 173.960 176.094 -0.368 0.000 1.052 169 V CA -1.654 60.478 62.300 -0.279 0.000 0.908 169 V CB 2.348 34.020 31.823 -0.251 0.000 1.001 169 V HN 0.647 nan 8.190 nan 0.000 0.431 170 P HA 0.298 nan 4.420 nan 0.000 0.269 170 P C -1.385 175.666 177.300 -0.415 0.000 1.209 170 P CA -0.011 62.781 63.100 -0.513 0.000 0.776 170 P CB 0.699 32.018 31.700 -0.635 0.000 0.876 171 Q N -0.065 119.516 119.800 -0.365 0.000 2.630 171 Q HA 0.639 4.979 4.340 0.000 0.000 0.295 171 Q C -0.665 175.220 176.000 -0.193 0.000 0.944 171 Q CA -0.913 54.749 55.803 -0.236 0.000 0.766 171 Q CB 1.358 29.994 28.738 -0.170 0.000 1.471 171 Q HN 0.774 nan 8.270 nan 0.000 0.416 172 G N 0.097 108.854 108.800 -0.071 0.000 2.612 172 G HA2 -0.014 3.946 3.960 0.000 0.000 0.686 172 G HA3 -0.014 3.946 3.960 0.000 0.000 0.686 172 G C -1.041 173.955 174.900 0.161 0.000 1.274 172 G CA -0.443 44.672 45.100 0.025 0.000 0.849 172 G HN 0.679 nan 8.290 nan 0.000 0.595 173 T N 3.686 118.337 114.554 0.162 0.000 2.767 173 T HA 0.647 4.998 4.350 0.000 0.000 0.288 173 T C -1.780 172.972 174.700 0.087 0.000 0.963 173 T CA -0.481 61.697 62.100 0.131 0.000 1.019 173 T CB 1.754 70.649 68.868 0.046 0.000 0.923 173 T HN 0.657 nan 8.240 nan 0.000 0.468 174 P HA 0.171 nan 4.420 nan 0.000 0.268 174 P C 0.143 177.246 177.300 -0.328 0.000 1.204 174 P CA -0.213 62.467 63.100 -0.699 0.000 0.768 174 P CB 1.043 32.220 31.700 -0.873 0.000 0.842 175 D N 0.899 121.115 120.400 -0.307 0.000 2.144 175 D HA -0.014 4.626 4.640 0.000 0.000 0.200 175 D C 0.681 176.887 176.300 -0.157 0.000 0.978 175 D CA 1.398 55.295 54.000 -0.172 0.000 0.833 175 D CB 0.292 40.998 40.800 -0.157 0.000 0.961 175 D HN 0.165 nan 8.370 nan 0.000 0.470 176 V N 0.130 119.937 119.914 -0.179 0.000 3.007 176 V HA 0.330 4.450 4.120 0.000 0.000 0.311 176 V C -0.804 175.264 176.094 -0.044 0.000 1.120 176 V CA -0.837 61.414 62.300 -0.080 0.000 0.980 176 V CB 2.784 34.606 31.823 -0.002 0.000 1.033 176 V HN -0.109 nan 8.190 nan 0.000 0.429 177 Q N 2.856 122.642 119.800 -0.023 0.000 2.331 177 Q HA 0.708 5.049 4.340 0.000 0.000 0.272 177 Q C -1.811 174.173 176.000 -0.027 0.000 1.062 177 Q CA -0.618 55.168 55.803 -0.028 0.000 0.806 177 Q CB 3.125 31.828 28.738 -0.059 0.000 1.312 177 Q HN 0.578 nan 8.270 nan 0.000 0.431 178 L N 2.230 123.430 121.223 -0.038 0.000 2.406 178 L HA 0.520 4.860 4.340 0.000 0.000 0.270 178 L C -0.545 176.289 176.870 -0.060 0.000 0.982 178 L CA -0.483 54.295 54.840 -0.103 0.000 0.843 178 L CB 1.911 43.784 42.059 -0.309 0.000 1.225 178 L HN 0.389 nan 8.230 nan 0.000 0.412 179 R N 3.169 123.661 120.500 -0.013 0.000 2.234 179 R HA 0.589 4.930 4.340 0.000 0.000 0.324 179 R C -1.262 175.040 176.300 0.003 0.000 1.054 179 R CA -0.463 55.641 56.100 0.007 0.000 0.912 179 R CB 0.628 30.949 30.300 0.036 0.000 1.030 179 R HN 0.402 nan 8.270 nan 0.000 0.455 180 L N 3.169 124.378 121.223 -0.022 0.000 2.330 180 L HA 0.426 4.767 4.340 0.000 0.000 0.271 180 L C 0.489 177.356 176.870 -0.006 0.000 1.013 180 L CA -0.374 54.435 54.840 -0.051 0.000 0.816 180 L CB 1.936 43.936 42.059 -0.099 0.000 1.287 180 L HN 0.792 nan 8.230 nan 0.000 0.435 181 T N -1.920 112.638 114.554 0.007 0.000 2.847 181 T HA 0.300 4.650 4.350 0.000 0.000 0.279 181 T C 1.247 175.967 174.700 0.034 0.000 0.984 181 T CA -0.420 61.697 62.100 0.029 0.000 0.988 181 T CB 0.836 69.734 68.868 0.051 0.000 1.040 181 T HN 0.633 nan 8.240 nan 0.000 0.528 182 R N 1.147 121.669 120.500 0.037 0.000 2.115 182 R HA -0.102 4.239 4.340 0.000 0.000 0.239 182 R C -0.614 175.722 176.300 0.059 0.000 1.133 182 R CA 2.042 58.168 56.100 0.043 0.000 0.935 182 R CB -1.589 28.734 30.300 0.038 0.000 0.853 182 R HN 0.624 nan 8.270 nan 0.000 0.433 183 P HA -0.157 nan 4.420 nan 0.000 0.217 183 P C 0.775 178.149 177.300 0.124 0.000 1.150 183 P CA 1.539 64.692 63.100 0.088 0.000 0.832 183 P CB -0.158 31.595 31.700 0.087 0.000 0.787 184 Q N -0.576 119.297 119.800 0.122 0.000 2.124 184 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 184 Q C 2.426 178.484 176.000 0.097 0.000 0.977 184 Q CA 0.884 56.769 55.803 0.137 0.000 0.850 184 Q CB -0.531 28.177 28.738 -0.051 0.000 0.901 184 Q HN 0.264 nan 8.270 nan 0.000 0.429 185 L N 0.846 122.108 121.223 0.065 0.000 2.109 185 L HA -0.128 4.212 4.340 0.000 0.000 0.207 185 L C 2.329 179.265 176.870 0.110 0.000 1.086 185 L CA 1.727 56.617 54.840 0.084 0.000 0.760 185 L CB -0.522 41.577 42.059 0.066 0.000 0.910 185 L HN 0.409 nan 8.230 nan 0.000 0.437 186 T N -2.910 111.703 114.554 0.099 0.000 2.821 186 T HA -0.262 4.089 4.350 0.000 0.000 0.267 186 T C 1.846 176.607 174.700 0.103 0.000 1.046 186 T CA 1.301 63.455 62.100 0.090 0.000 1.139 186 T CB -0.246 68.667 68.868 0.074 0.000 0.871 186 T HN 0.220 nan 8.240 nan 0.000 0.454 187 K N 0.668 121.152 120.400 0.140 0.000 2.097 187 K HA -0.010 4.310 4.320 0.000 0.000 0.206 187 K C 2.148 178.845 176.600 0.161 0.000 1.049 187 K CA 0.910 57.290 56.287 0.155 0.000 0.933 187 K CB -0.282 32.355 32.500 0.228 0.000 0.717 187 K HN 0.249 nan 8.250 nan 0.000 0.442 188 V N 1.356 121.396 119.914 0.209 0.000 2.453 188 V HA -0.202 3.918 4.120 0.000 0.000 0.247 188 V C 2.124 178.279 176.094 0.101 0.000 1.048 188 V CA 1.366 63.775 62.300 0.183 0.000 1.049 188 V CB -0.269 31.706 31.823 0.254 0.000 0.672 188 V HN 0.303 nan 8.190 nan 0.000 0.457 189 L N 0.066 121.349 121.223 0.101 0.000 2.109 189 L HA -0.094 4.246 4.340 0.000 0.000 0.207 189 L C 2.282 179.174 176.870 0.037 0.000 1.086 189 L CA 1.195 56.075 54.840 0.067 0.000 0.760 189 L CB -0.682 41.418 42.059 0.068 0.000 0.910 189 L HN 0.345 nan 8.230 nan 0.000 0.437 190 N N 0.387 119.111 118.700 0.040 0.000 2.453 190 N HA -0.088 4.652 4.740 0.000 0.000 0.183 190 N C 1.594 177.107 175.510 0.005 0.000 1.041 190 N CA 1.217 54.280 53.050 0.022 0.000 0.900 190 N CB -0.010 38.494 38.487 0.028 0.000 0.961 190 N HN 0.295 nan 8.380 nan 0.000 0.443 191 A N 0.130 122.950 122.820 -0.000 0.000 2.238 191 A HA 0.052 4.372 4.320 0.000 0.000 0.210 191 A C 0.997 178.547 177.584 -0.056 0.000 1.179 191 A CA 0.172 52.191 52.037 -0.030 0.000 0.827 191 A CB -0.329 18.645 19.000 -0.043 0.000 0.856 191 A HN 0.303 nan 8.150 nan 0.000 0.488 192 T N -1.807 112.720 114.554 -0.044 0.000 2.909 192 T HA 0.523 4.873 4.350 0.000 0.000 0.289 192 T C 0.438 175.117 174.700 -0.036 0.000 1.005 192 T CA -0.027 62.042 62.100 -0.051 0.000 1.084 192 T CB 1.573 70.431 68.868 -0.017 0.000 0.975 192 T HN 0.399 nan 8.240 nan 0.000 0.509 193 G N 0.591 109.368 108.800 -0.038 0.000 2.333 193 G HA2 0.515 4.475 3.960 0.000 0.000 0.290 193 G HA3 0.515 4.475 3.960 0.000 0.000 0.290 193 G C 0.546 175.430 174.900 -0.028 0.000 1.150 193 G CA -0.733 44.350 45.100 -0.029 0.000 0.895 193 G HN 1.163 nan 8.290 nan 0.000 0.444 194 A N 3.395 126.196 122.820 -0.030 0.000 2.840 194 A HA 0.453 4.773 4.320 0.000 0.000 0.269 194 A C 0.369 177.930 177.584 -0.038 0.000 1.439 194 A CA -0.220 51.793 52.037 -0.040 0.000 1.083 194 A CB -0.513 18.456 19.000 -0.050 0.000 1.019 194 A HN 0.779 nan 8.150 nan 0.000 0.607 195 D N -2.618 117.767 120.400 -0.026 0.000 2.694 195 D HA 0.030 4.670 4.640 0.000 0.000 0.260 195 D C 0.523 176.818 176.300 -0.008 0.000 1.250 195 D CA 0.252 54.240 54.000 -0.019 0.000 0.763 195 D CB 0.270 41.059 40.800 -0.019 0.000 1.311 195 D HN 0.125 nan 8.370 nan 0.000 0.420 196 S N -0.599 115.100 115.700 -0.002 0.000 2.447 196 S HA -0.011 4.459 4.470 0.000 0.000 0.233 196 S C 1.914 176.516 174.600 0.005 0.000 1.006 196 S CA 1.056 59.259 58.200 0.005 0.000 0.957 196 S CB -0.371 62.834 63.200 0.009 0.000 0.773 196 S HN 0.650 nan 8.310 nan 0.000 0.507 197 A N 2.058 124.878 122.820 0.001 0.000 1.898 197 A HA 0.089 4.410 4.320 0.000 0.000 0.216 197 A C 1.787 179.372 177.584 0.002 0.000 1.181 197 A CA 1.427 53.465 52.037 0.002 0.000 0.620 197 A CB -1.135 17.865 19.000 -0.001 0.000 0.819 197 A HN 0.712 nan 8.150 nan 0.000 0.442 198 T N -0.380 114.172 114.554 -0.002 0.000 3.145 198 T HA 0.519 4.869 4.350 0.000 0.000 0.362 198 T C -2.679 172.015 174.700 -0.010 0.000 1.340 198 T CA -2.137 59.960 62.100 -0.004 0.000 1.069 198 T CB 1.079 69.942 68.868 -0.008 0.000 1.129 198 T HN 0.194 nan 8.240 nan 0.000 0.585 199 P HA 0.255 nan 4.420 nan 0.000 0.272 199 P C -0.481 176.790 177.300 -0.049 0.000 1.223 199 P CA -0.113 62.979 63.100 -0.012 0.000 0.784 199 P CB 0.740 32.440 31.700 -0.001 0.000 0.923 200 T N 1.345 115.868 114.554 -0.051 0.000 2.823 200 T HA 0.430 4.780 4.350 0.000 0.000 0.279 200 T C -0.164 174.428 174.700 -0.179 0.000 0.998 200 T CA -0.259 61.759 62.100 -0.137 0.000 0.994 200 T CB 0.898 69.723 68.868 -0.071 0.000 0.960 200 T HN 0.273 nan 8.240 nan 0.000 0.448 201 T N 2.918 117.154 114.554 -0.529 0.000 2.823 201 T HA 0.601 4.951 4.350 0.000 0.000 0.279 201 T C -0.961 173.390 174.700 -0.581 0.000 0.998 201 T CA -0.419 61.334 62.100 -0.578 0.000 0.994 201 T CB 0.400 68.563 68.868 -1.175 0.000 0.960 201 T HN 0.337 nan 8.240 nan 0.000 0.448 202 F N 2.137 122.023 119.950 -0.108 0.000 2.426 202 F HA 0.497 5.024 4.527 0.000 0.000 0.348 202 F C 0.553 176.399 175.800 0.078 0.000 1.124 202 F CA -0.850 57.204 58.000 0.090 0.000 1.008 202 F CB 1.502 40.785 39.000 0.472 0.000 1.139 202 F HN 0.489 nan 8.300 nan 0.000 0.452 203 E N 4.340 124.560 120.200 0.034 0.000 2.272 203 E HA 0.465 4.815 4.350 0.000 0.000 0.269 203 E C -1.949 174.466 176.600 -0.310 0.000 0.877 203 E CA -0.718 55.589 56.400 -0.154 0.000 0.755 203 E CB 2.068 31.788 29.700 0.033 0.000 1.192 203 E HN 0.618 nan 8.360 nan 0.000 0.422 204 L N 4.525 125.270 121.223 -0.797 0.000 2.316 204 L HA 0.642 4.982 4.340 0.000 0.000 0.280 204 L C -0.116 176.541 176.870 -0.356 0.000 1.006 204 L CA -0.243 54.248 54.840 -0.581 0.000 0.836 204 L CB 0.942 42.371 42.059 -1.049 0.000 1.221 204 L HN 0.787 nan 8.230 nan 0.000 0.418 205 G N 3.419 112.122 108.800 -0.160 0.000 2.971 205 G HA2 0.483 4.443 3.960 0.000 0.000 0.235 205 G HA3 0.483 4.443 3.960 0.000 0.000 0.235 205 G C -0.416 174.446 174.900 -0.063 0.000 1.351 205 G CA -0.569 44.469 45.100 -0.104 0.000 1.039 205 G HN 0.312 nan 8.290 nan 0.000 0.563 206 V N 1.597 121.486 119.914 -0.041 0.000 2.901 206 V HA 0.010 4.130 4.120 0.000 0.000 0.307 206 V C 0.502 176.586 176.094 -0.016 0.000 1.084 206 V CA 0.211 62.498 62.300 -0.022 0.000 1.184 206 V CB 0.598 32.410 31.823 -0.018 0.000 0.941 206 V HN 0.837 nan 8.190 nan 0.000 0.493 207 N N 2.747 121.444 118.700 -0.005 0.000 2.716 207 N HA -0.214 4.526 4.740 0.000 0.000 0.250 207 N C 1.022 176.531 175.510 -0.001 0.000 1.033 207 N CA 1.177 54.226 53.050 -0.002 0.000 0.727 207 N CB -1.332 37.151 38.487 -0.006 0.000 0.950 207 N HN 1.571 nan 8.380 nan 0.000 0.541 208 G N -0.356 108.443 108.800 -0.001 0.000 2.258 208 G HA2 -0.396 3.564 3.960 0.000 0.000 0.274 208 G HA3 -0.396 3.564 3.960 0.000 0.000 0.274 208 G C 0.077 175.000 174.900 0.039 0.000 1.021 208 G CA 0.921 46.024 45.100 0.005 0.000 0.798 208 G HN 0.705 nan 8.290 nan 0.000 0.507 209 K N -0.127 120.288 120.400 0.026 0.000 2.349 209 K HA 0.454 4.775 4.320 0.000 0.000 0.289 209 K C -0.608 176.057 176.600 0.109 0.000 1.064 209 K CA -0.762 55.553 56.287 0.046 0.000 0.947 209 K CB 0.019 32.514 32.500 -0.008 0.000 1.007 209 K HN 0.076 nan 8.250 nan 0.000 0.478 210 F N 3.138 123.095 119.950 0.012 0.000 2.444 210 F HA 0.378 4.905 4.527 0.000 0.000 0.342 210 F C -0.972 174.892 175.800 0.106 0.000 1.121 210 F CA -0.475 57.551 58.000 0.043 0.000 0.997 210 F CB 1.417 40.493 39.000 0.127 0.000 1.130 210 F HN 0.341 nan 8.300 nan 0.000 0.454 211 S N 4.069 119.458 115.700 -0.519 0.000 2.548 211 S HA 0.773 5.243 4.470 0.000 0.000 0.286 211 S C -1.341 172.930 174.600 -0.548 0.000 1.098 211 S CA -0.749 57.202 58.200 -0.415 0.000 0.930 211 S CB 2.093 65.235 63.200 -0.097 0.000 1.070 211 S HN 0.402 nan 8.310 nan 0.000 0.480 212 V N 4.083 123.742 119.914 -0.425 0.000 2.409 212 V HA 0.658 4.778 4.120 0.000 0.000 0.290 212 V C -1.033 174.916 176.094 -0.243 0.000 1.017 212 V CA -0.597 61.367 62.300 -0.560 0.000 0.841 212 V CB 0.329 31.801 31.823 -0.585 0.000 1.003 212 V HN 0.831 nan 8.190 nan 0.000 0.426 213 F N 2.128 121.881 119.950 -0.329 0.000 2.650 213 F HA 0.998 5.525 4.527 0.000 0.000 0.320 213 F C -0.109 175.601 175.800 -0.151 0.000 1.091 213 F CA -0.624 57.250 58.000 -0.209 0.000 0.962 213 F CB 1.980 40.879 39.000 -0.168 0.000 1.363 213 F HN 0.466 nan 8.300 nan 0.000 0.482 214 T N -3.798 110.826 114.554 0.118 0.000 2.804 214 T HA 0.337 4.687 4.350 0.000 0.000 0.290 214 T C 0.725 175.509 174.700 0.141 0.000 1.099 214 T CA -0.027 62.105 62.100 0.053 0.000 1.011 214 T CB 0.903 69.766 68.868 -0.009 0.000 1.291 214 T HN 1.047 nan 8.240 nan 0.000 0.523 215 T N -0.926 113.677 114.554 0.083 0.000 2.897 215 T HA -0.046 4.304 4.350 0.000 0.000 0.271 215 T C 1.531 176.251 174.700 0.034 0.000 1.084 215 T CA 1.477 63.616 62.100 0.065 0.000 1.123 215 T CB -0.677 68.213 68.868 0.036 0.000 0.865 215 T HN 1.022 nan 8.240 nan 0.000 0.496 216 S N -0.202 115.513 115.700 0.026 0.000 2.847 216 S HA 0.325 4.795 4.470 0.000 0.000 0.254 216 S C 0.457 175.056 174.600 -0.002 0.000 1.039 216 S CA -0.173 58.030 58.200 0.005 0.000 1.113 216 S CB 0.340 63.538 63.200 -0.002 0.000 1.092 216 S HN 0.765 nan 8.310 nan 0.000 0.620 217 T N -1.385 113.175 114.554 0.010 0.000 2.887 217 T HA 0.783 5.133 4.350 0.000 0.000 0.292 217 T C -0.933 173.771 174.700 0.007 0.000 1.087 217 T CA -0.863 61.233 62.100 -0.006 0.000 1.009 217 T CB 1.532 70.388 68.868 -0.019 0.000 1.203 217 T HN 0.565 nan 8.240 nan 0.000 0.518 218 C N 1.378 120.659 119.300 -0.032 0.000 3.199 218 C HA 0.676 5.136 4.460 0.000 0.000 0.392 218 C C -1.975 172.945 174.990 -0.116 0.000 1.050 218 C CA -0.206 58.781 59.018 -0.051 0.000 1.222 218 C CB 0.355 28.046 27.740 -0.080 0.000 1.595 218 C HN 1.045 nan 8.230 nan 0.000 0.560 219 V N 4.607 124.423 119.914 -0.163 0.000 2.733 219 V HA 0.825 4.945 4.120 0.000 0.000 0.306 219 V C -0.074 175.788 176.094 -0.387 0.000 1.084 219 V CA -0.277 61.849 62.300 -0.291 0.000 0.905 219 V CB 2.153 33.861 31.823 -0.191 0.000 1.010 219 V HN 1.025 nan 8.190 nan 0.000 0.424 220 T N 0.855 115.079 114.554 -0.550 0.000 2.886 220 T HA 0.869 5.219 4.350 0.000 0.000 0.292 220 T C -1.108 173.243 174.700 -0.581 0.000 1.012 220 T CA -0.470 61.384 62.100 -0.410 0.000 0.982 220 T CB 1.673 70.399 68.868 -0.235 0.000 1.018 220 T HN 0.234 nan 8.240 nan 0.000 0.451 221 F N 0.539 120.505 119.950 0.026 0.000 2.631 221 F HA 0.811 5.338 4.527 0.000 0.000 0.328 221 F C 0.213 176.056 175.800 0.071 0.000 1.067 221 F CA -1.394 56.654 58.000 0.080 0.000 0.969 221 F CB 1.920 41.029 39.000 0.181 0.000 1.332 221 F HN 0.897 nan 8.300 nan 0.000 0.490 222 A N 1.025 123.983 122.820 0.230 0.000 2.267 222 A HA 0.787 5.107 4.320 0.000 0.000 0.315 222 A C -0.707 176.901 177.584 0.039 0.000 1.297 222 A CA -0.613 51.483 52.037 0.098 0.000 0.865 222 A CB 0.104 19.124 19.000 0.033 0.000 1.165 222 A HN 0.894 nan 8.150 nan 0.000 0.513 223 A N 3.362 126.199 122.820 0.028 0.000 2.366 223 A HA 0.625 4.945 4.320 0.000 0.000 0.272 223 A C 0.392 177.908 177.584 -0.114 0.000 1.135 223 A CA -0.343 51.657 52.037 -0.062 0.000 0.804 223 A CB 0.255 19.233 19.000 -0.037 0.000 1.064 223 A HN 0.822 nan 8.150 nan 0.000 0.499 224 R N 1.391 121.752 120.500 -0.231 0.000 2.393 224 R HA 0.322 4.662 4.340 0.000 0.000 0.310 224 R C -0.667 175.599 176.300 -0.057 0.000 0.968 224 R CA -0.692 55.304 56.100 -0.174 0.000 0.867 224 R CB 1.390 31.508 30.300 -0.304 0.000 1.124 224 R HN 0.818 nan 8.270 nan 0.000 0.450 225 E N 1.821 122.025 120.200 0.006 0.000 2.360 225 E HA -0.039 4.312 4.350 0.000 0.000 0.269 225 E C -0.142 176.506 176.600 0.080 0.000 1.022 225 E CA 0.665 57.093 56.400 0.046 0.000 0.887 225 E CB 0.751 30.480 29.700 0.050 0.000 0.990 225 E HN 0.537 nan 8.360 nan 0.000 0.426 226 E N 2.047 122.298 120.200 0.085 0.000 2.541 226 E HA 0.195 4.545 4.350 0.000 0.000 0.219 226 E C 0.341 176.973 176.600 0.054 0.000 0.922 226 E CA 0.050 56.501 56.400 0.084 0.000 1.095 226 E CB 0.881 30.640 29.700 0.098 0.000 1.112 226 E HN 0.553 nan 8.360 nan 0.000 0.516 227 G N 1.236 110.067 108.800 0.051 0.000 2.406 227 G HA2 0.168 4.128 3.960 0.000 0.000 0.251 227 G HA3 0.168 4.128 3.960 0.000 0.000 0.251 227 G C 1.055 175.975 174.900 0.032 0.000 1.271 227 G CA -0.458 44.666 45.100 0.041 0.000 0.859 227 G HN -0.064 nan 8.290 nan 0.000 0.540 228 V N 2.256 122.183 119.914 0.021 0.000 2.261 228 V HA -0.201 3.919 4.120 0.000 0.000 0.246 228 V C 3.038 179.135 176.094 0.005 0.000 1.047 228 V CA 2.474 64.781 62.300 0.013 0.000 1.015 228 V CB -0.604 31.224 31.823 0.008 0.000 0.642 228 V HN 0.779 nan 8.190 nan 0.000 0.446 229 S N -0.556 115.146 115.700 0.005 0.000 2.359 229 S HA -0.274 4.196 4.470 0.000 0.000 0.222 229 S C 2.360 176.939 174.600 -0.035 0.000 1.038 229 S CA 2.428 60.621 58.200 -0.011 0.000 1.051 229 S CB -0.524 62.675 63.200 -0.003 0.000 0.944 229 S HN 0.586 nan 8.310 nan 0.000 0.433 230 S N 0.023 115.713 115.700 -0.015 0.000 2.368 230 S HA -0.100 4.370 4.470 0.000 0.000 0.225 230 S C 2.151 176.734 174.600 -0.028 0.000 1.030 230 S CA 1.962 60.135 58.200 -0.045 0.000 0.999 230 S CB -0.846 62.435 63.200 0.134 0.000 0.844 230 S HN 0.623 nan 8.310 nan 0.000 0.459 231 S N 0.250 115.953 115.700 0.006 0.000 2.368 231 S HA -0.117 4.353 4.470 0.000 0.000 0.224 231 S C 2.131 176.727 174.600 -0.007 0.000 1.029 231 S CA 2.186 60.391 58.200 0.009 0.000 0.988 231 S CB -0.937 62.275 63.200 0.021 0.000 0.838 231 S HN 0.871 nan 8.310 nan 0.000 0.462 232 T N -1.685 112.861 114.554 -0.014 0.000 3.067 232 T HA 0.179 4.529 4.350 0.000 0.000 0.261 232 T C 1.603 176.286 174.700 -0.029 0.000 1.110 232 T CA 1.204 63.294 62.100 -0.016 0.000 1.113 232 T CB -0.251 68.609 68.868 -0.013 0.000 0.917 232 T HN 0.276 nan 8.240 nan 0.000 0.499 233 S N 0.598 116.267 115.700 -0.051 0.000 2.535 233 S HA 0.234 4.704 4.470 0.000 0.000 0.214 233 S C 0.677 175.233 174.600 -0.074 0.000 0.980 233 S CA -0.204 57.955 58.200 -0.070 0.000 0.907 233 S CB 0.257 63.393 63.200 -0.106 0.000 0.790 233 S HN 0.606 nan 8.310 nan 0.000 0.510 253 A N 0.155 123.023 122.820 0.079 0.000 2.259 253 A HA 0.147 4.467 4.320 0.000 0.000 0.208 253 A C 1.411 179.098 177.584 0.171 0.000 1.201 253 A CA 0.732 52.837 52.037 0.113 0.000 0.824 253 A CB -0.468 18.589 19.000 0.095 0.000 0.838 253 A HN 0.396 nan 8.150 nan 0.000 0.485 254 K N 0.330 120.816 120.400 0.143 0.000 2.356 254 K HA -0.004 4.316 4.320 0.000 0.000 0.195 254 K C 0.619 177.384 176.600 0.275 0.000 1.037 254 K CA 0.840 57.244 56.287 0.196 0.000 1.014 254 K CB 0.028 32.553 32.500 0.042 0.000 0.815 254 K HN 0.520 nan 8.250 nan 0.000 0.507 255 T N -0.674 113.967 114.554 0.145 0.000 2.919 255 T HA 0.322 4.672 4.350 0.000 0.000 0.302 255 T C 0.047 174.752 174.700 0.008 0.000 1.031 255 T CA -0.730 61.391 62.100 0.034 0.000 1.127 255 T CB 1.432 70.267 68.868 -0.055 0.000 0.952 255 T HN -0.153 nan 8.240 nan 0.000 0.540 256 V N 2.353 122.179 119.914 -0.146 0.000 3.130 256 V HA 0.515 4.636 4.120 0.000 0.000 0.310 256 V C -1.360 174.488 176.094 -0.411 0.000 1.158 256 V CA -1.212 61.009 62.300 -0.132 0.000 1.029 256 V CB 2.206 33.982 31.823 -0.078 0.000 1.057 256 V HN 0.925 nan 8.190 nan 0.000 0.436 257 Y N 0.527 120.817 120.300 -0.017 0.000 2.377 257 Y HA 0.833 5.383 4.550 0.000 0.000 0.339 257 Y C 0.626 176.505 175.900 -0.036 0.000 1.011 257 Y CA -0.311 57.780 58.100 -0.015 0.000 1.093 257 Y CB 2.221 40.674 38.460 -0.010 0.000 1.201 257 Y HN 0.803 nan 8.280 nan 0.000 0.455 258 G N 0.991 109.829 108.800 0.063 0.000 2.708 258 G HA2 0.543 4.503 3.960 0.000 0.000 0.289 258 G HA3 0.543 4.503 3.960 0.000 0.000 0.289 258 G C -1.935 172.983 174.900 0.030 0.000 1.416 258 G CA -0.927 44.184 45.100 0.017 0.000 0.829 258 G HN 0.490 nan 8.290 nan 0.000 0.480 259 E N 0.398 120.603 120.200 0.009 0.000 2.191 259 E HA 0.372 4.723 4.350 0.000 0.000 0.263 259 E C -0.422 176.184 176.600 0.010 0.000 0.881 259 E CA -0.672 55.739 56.400 0.018 0.000 0.757 259 E CB 0.512 30.215 29.700 0.004 0.000 1.147 259 E HN 0.427 nan 8.360 nan 0.000 0.414 260 N N 3.358 122.092 118.700 0.058 0.000 2.746 260 N HA -0.132 4.608 4.740 0.000 0.000 0.250 260 N C -0.011 175.440 175.510 -0.099 0.000 1.055 260 N CA 1.198 54.282 53.050 0.056 0.000 0.699 260 N CB -1.530 36.951 38.487 -0.011 0.000 0.919 260 N HN 0.546 nan 8.380 nan 0.000 0.548 261 T N -0.832 113.724 114.554 0.004 0.000 3.113 261 T HA -0.105 4.246 4.350 0.000 0.000 0.263 261 T C 1.645 176.321 174.700 -0.040 0.000 1.143 261 T CA 1.072 63.153 62.100 -0.031 0.000 1.090 261 T CB -0.202 68.664 68.868 -0.003 0.000 0.922 261 T HN 0.600 nan 8.240 nan 0.000 0.521 262 H N 0.287 119.362 119.070 0.009 0.000 2.502 262 H HA 0.151 4.708 4.556 0.000 0.000 0.283 262 H C 1.447 176.788 175.328 0.022 0.000 1.015 262 H CA 0.373 56.426 56.048 0.008 0.000 1.298 262 H CB -0.101 29.666 29.762 0.009 0.000 1.411 262 H HN 0.071 nan 8.280 nan 0.000 0.556 263 R N 3.795 123.909 120.500 -0.643 0.000 3.268 263 R HA 0.042 4.382 4.340 0.000 0.000 0.217 263 R C -0.227 176.054 176.300 -0.031 0.000 1.568 263 R CA 0.001 55.911 56.100 -0.318 0.000 1.322 263 R CB -1.314 28.780 30.300 -0.344 0.000 1.280 263 R HN 0.423 nan 8.270 nan 0.000 0.667 264 T N 0.423 114.954 114.554 -0.037 0.000 2.855 264 T HA 0.366 4.716 4.350 0.000 0.000 0.322 264 T C 0.166 174.884 174.700 0.030 0.000 1.088 264 T CA -0.038 62.008 62.100 -0.090 0.000 1.104 264 T CB 0.262 69.085 68.868 -0.074 0.000 0.996 264 T HN 0.495 nan 8.240 nan 0.000 0.549 265 F N -2.496 117.427 119.950 -0.046 0.000 2.878 265 F HA 0.677 5.204 4.527 0.000 0.000 0.322 265 F C -1.198 174.600 175.800 -0.004 0.000 1.154 265 F CA -1.168 56.810 58.000 -0.036 0.000 0.896 265 F CB 1.092 40.044 39.000 -0.081 0.000 1.313 265 F HN 0.756 nan 8.300 nan 0.000 0.451 266 S N 1.515 117.420 115.700 0.341 0.000 2.668 266 S HA 0.782 5.253 4.470 0.000 0.000 0.277 266 S C -1.584 173.203 174.600 0.311 0.000 1.170 266 S CA -0.085 58.269 58.200 0.258 0.000 0.994 266 S CB 1.027 64.309 63.200 0.137 0.000 1.051 266 S HN 1.916 nan 8.310 nan 0.000 0.484 267 V N 2.436 122.563 119.914 0.354 0.000 2.962 267 V HA 0.986 5.106 4.120 0.000 0.000 0.313 267 V C -0.444 175.795 176.094 0.242 0.000 1.099 267 V CA -0.770 61.691 62.300 0.268 0.000 0.971 267 V CB 1.483 33.466 31.823 0.267 0.000 1.028 267 V HN 0.973 nan 8.190 nan 0.000 0.430 268 V N 2.720 122.735 119.914 0.167 0.000 2.604 268 V HA 0.814 4.934 4.120 0.000 0.000 0.305 268 V C -0.595 175.582 176.094 0.137 0.000 1.043 268 V CA -0.383 61.998 62.300 0.134 0.000 0.888 268 V CB 1.824 33.679 31.823 0.053 0.000 0.995 268 V HN 1.689 nan 8.190 nan 0.000 0.429 269 V N 5.598 125.609 119.914 0.161 0.000 2.259 269 V HA 0.407 4.527 4.120 0.000 0.000 0.267 269 V C 0.919 177.058 176.094 0.075 0.000 1.051 269 V CA 0.080 62.449 62.300 0.114 0.000 0.830 269 V CB 0.642 32.532 31.823 0.111 0.000 1.080 269 V HN 1.095 nan 8.190 nan 0.000 0.467 270 D N 3.270 123.705 120.400 0.059 0.000 2.264 270 D HA -0.094 4.546 4.640 0.000 0.000 0.208 270 D C 0.936 177.257 176.300 0.035 0.000 0.966 270 D CA 0.750 54.774 54.000 0.040 0.000 0.864 270 D CB 0.381 41.204 40.800 0.039 0.000 0.933 270 D HN 0.735 nan 8.370 nan 0.000 0.499 271 D N -0.244 120.183 120.400 0.045 0.000 1.924 271 D HA -0.072 4.568 4.640 0.000 0.000 0.253 271 D C 0.850 177.162 176.300 0.020 0.000 1.154 271 D CA 0.763 54.789 54.000 0.044 0.000 0.945 271 D CB 0.189 41.034 40.800 0.075 0.000 1.297 271 D HN 0.272 nan 8.370 nan 0.000 0.502 272 C N -1.565 117.744 119.300 0.015 0.000 2.400 272 C HA 0.438 4.898 4.460 0.000 0.000 0.373 272 C C 0.365 175.343 174.990 -0.019 0.000 0.715 272 C CA -0.301 58.708 59.018 -0.015 0.000 0.906 272 C CB -0.989 26.738 27.740 -0.021 0.000 1.334 272 C HN 0.533 nan 8.230 nan 0.000 0.689 273 S N 0.218 115.909 115.700 -0.014 0.000 2.699 273 S HA 0.137 4.608 4.470 0.000 0.000 0.277 273 S C 1.452 176.080 174.600 0.047 0.000 1.062 273 S CA 0.521 58.751 58.200 0.051 0.000 1.116 273 S CB -0.521 62.804 63.200 0.209 0.000 0.977 273 S HN 0.464 nan 8.310 nan 0.000 0.498 274 M N 2.949 122.421 119.600 -0.214 0.000 2.405 274 M HA -0.311 4.169 4.480 0.000 0.000 0.256 274 M C 2.564 178.845 176.300 -0.032 0.000 1.067 274 M CA 2.931 57.992 55.300 -0.399 0.000 1.073 274 M CB -0.665 31.581 32.600 -0.589 0.000 1.273 274 M HN 0.581 nan 8.290 nan 0.000 0.443 275 R N 0.202 120.690 120.500 -0.019 0.000 2.120 275 R HA -0.036 4.304 4.340 0.000 0.000 0.234 275 R C 2.095 178.446 176.300 0.085 0.000 1.123 275 R CA 1.479 57.601 56.100 0.037 0.000 0.975 275 R CB -0.783 29.527 30.300 0.016 0.000 0.866 275 R HN 0.393 nan 8.270 nan 0.000 0.446 276 A N 1.726 124.595 122.820 0.083 0.000 1.841 276 A HA -0.039 4.281 4.320 0.000 0.000 0.214 276 A C 2.473 180.290 177.584 0.388 0.000 1.195 276 A CA 1.481 53.606 52.037 0.147 0.000 0.611 276 A CB -0.697 18.220 19.000 -0.138 0.000 0.835 276 A HN 0.139 nan 8.150 nan 0.000 0.443 277 V N 0.291 120.476 119.914 0.452 0.000 2.255 277 V HA -0.291 3.829 4.120 0.000 0.000 0.247 277 V C 2.602 178.836 176.094 0.234 0.000 1.051 277 V CA 2.164 64.696 62.300 0.387 0.000 1.018 277 V CB -0.841 31.230 31.823 0.412 0.000 0.641 277 V HN 0.557 nan 8.190 nan 0.000 0.445 278 L N -0.798 120.562 121.223 0.229 0.000 2.131 278 L HA -0.147 4.193 4.340 0.000 0.000 0.210 278 L C 2.730 179.670 176.870 0.117 0.000 1.092 278 L CA 1.469 56.407 54.840 0.162 0.000 0.759 278 L CB -0.497 41.659 42.059 0.161 0.000 0.903 278 L HN 0.257 nan 8.230 nan 0.000 0.435 279 R N -0.636 119.939 120.500 0.125 0.000 2.153 279 R HA -0.093 4.247 4.340 0.000 0.000 0.218 279 R C 2.349 178.706 176.300 0.096 0.000 1.072 279 R CA 0.604 56.763 56.100 0.100 0.000 0.990 279 R CB -0.160 30.198 30.300 0.096 0.000 0.889 279 R HN 0.272 nan 8.270 nan 0.000 0.452 280 R N 1.106 121.680 120.500 0.123 0.000 2.066 280 R HA -0.054 4.286 4.340 0.000 0.000 0.232 280 R C 1.852 178.169 176.300 0.030 0.000 1.131 280 R CA 1.188 57.335 56.100 0.079 0.000 0.955 280 R CB -0.128 30.203 30.300 0.051 0.000 0.851 280 R HN 0.166 nan 8.270 nan 0.000 0.432 281 L N 1.078 122.317 121.223 0.027 0.000 2.551 281 L HA 0.000 4.341 4.340 0.000 0.000 0.228 281 L C 0.399 177.274 176.870 0.008 0.000 1.153 281 L CA 0.513 55.353 54.840 -0.000 0.000 0.851 281 L CB -0.188 41.870 42.059 -0.002 0.000 0.959 281 L HN 0.344 nan 8.230 nan 0.000 0.451 282 Q N -0.232 119.586 119.800 0.031 0.000 2.451 282 Q HA -0.181 4.159 4.340 0.000 0.000 0.305 282 Q C -0.296 175.719 176.000 0.024 0.000 1.345 282 Q CA -0.018 55.803 55.803 0.031 0.000 0.854 282 Q CB -1.780 26.972 28.738 0.023 0.000 1.162 282 Q HN 0.232 nan 8.270 nan 0.000 0.440 283 V N 0.244 120.178 119.914 0.033 0.000 2.529 283 V HA 0.210 4.330 4.120 0.000 0.000 0.292 283 V C 1.322 177.435 176.094 0.033 0.000 1.028 283 V CA 1.086 63.403 62.300 0.028 0.000 1.074 283 V CB 1.369 33.219 31.823 0.044 0.000 0.958 283 V HN 0.447 nan 8.190 nan 0.000 0.481 284 G N 3.731 112.544 108.800 0.022 0.000 3.727 284 G HA2 0.548 4.508 3.960 0.000 0.000 0.301 284 G HA3 0.548 4.508 3.960 0.000 0.000 0.301 284 G C 0.479 175.394 174.900 0.025 0.000 1.128 284 G CA 0.225 45.341 45.100 0.026 0.000 1.545 284 G HN 1.439 nan 8.290 nan 0.000 0.555 285 G N -0.571 108.249 108.800 0.034 0.000 2.764 285 G HA2 0.438 4.399 3.960 0.000 0.000 0.686 285 G HA3 0.438 4.399 3.960 0.000 0.000 0.686 285 G C 0.297 175.210 174.900 0.021 0.000 1.258 285 G CA -0.353 44.765 45.100 0.030 0.000 0.846 285 G HN 1.673 nan 8.290 nan 0.000 0.596 286 G N -0.583 108.229 108.800 0.020 0.000 2.650 286 G HA2 1.034 4.994 3.960 0.000 0.000 0.310 286 G HA3 1.034 4.994 3.960 0.000 0.000 0.310 286 G C -0.177 174.723 174.900 0.001 0.000 1.270 286 G CA 0.823 45.928 45.100 0.010 0.000 0.810 286 G HN 2.257 nan 8.290 nan 0.000 0.493 287 T N -0.666 113.882 114.554 -0.010 0.000 2.823 287 T HA 0.651 5.001 4.350 0.000 0.000 0.279 287 T C -0.317 174.353 174.700 -0.050 0.000 0.998 287 T CA -0.650 61.435 62.100 -0.025 0.000 0.994 287 T CB 1.084 69.934 68.868 -0.029 0.000 0.960 287 T HN 0.461 nan 8.240 nan 0.000 0.448 288 L N 3.938 125.120 121.223 -0.069 0.000 2.255 288 L HA 0.446 4.786 4.340 0.000 0.000 0.289 288 L C 0.312 177.022 176.870 -0.266 0.000 1.046 288 L CA -0.719 54.008 54.840 -0.188 0.000 0.816 288 L CB 0.799 42.792 42.059 -0.109 0.000 1.197 288 L HN 0.663 nan 8.230 nan 0.000 0.427 289 K N 4.457 124.642 120.400 -0.358 0.000 2.281 289 K HA 0.471 4.791 4.320 0.000 0.000 0.272 289 K C -1.062 175.145 176.600 -0.655 0.000 1.048 289 K CA -0.325 55.718 56.287 -0.406 0.000 0.898 289 K CB 1.068 33.398 32.500 -0.285 0.000 1.128 289 K HN 0.215 nan 8.250 nan 0.000 0.460 290 F N 2.817 122.437 119.950 -0.549 0.000 2.405 290 F HA 0.334 4.861 4.527 0.000 0.000 0.355 290 F C -0.139 175.241 175.800 -0.701 0.000 1.121 290 F CA -0.770 56.907 58.000 -0.538 0.000 1.112 290 F CB 0.589 39.201 39.000 -0.645 0.000 1.126 290 F HN 0.341 nan 8.300 nan 0.000 0.481 291 F N 4.679 124.582 119.950 -0.078 0.000 2.308 291 F HA 0.355 4.882 4.527 0.000 0.000 0.370 291 F C 0.590 176.344 175.800 -0.076 0.000 1.100 291 F CA -0.463 57.490 58.000 -0.078 0.000 1.108 291 F CB 0.709 39.658 39.000 -0.085 0.000 1.293 291 F HN 0.385 nan 8.300 nan 0.000 0.478 292 L N 0.726 121.949 121.223 -0.001 0.000 2.515 292 L HA -0.002 4.338 4.340 0.000 0.000 0.223 292 L C 2.351 179.230 176.870 0.016 0.000 1.079 292 L CA 0.646 55.471 54.840 -0.026 0.000 0.857 292 L CB -0.474 41.513 42.059 -0.120 0.000 1.050 292 L HN 0.658 nan 8.230 nan 0.000 0.476 293 T N -2.483 112.090 114.554 0.033 0.000 2.788 293 T HA -0.111 4.239 4.350 0.000 0.000 0.268 293 T C 1.250 175.970 174.700 0.033 0.000 1.044 293 T CA 1.031 63.151 62.100 0.033 0.000 1.139 293 T CB -1.034 67.856 68.868 0.036 0.000 0.867 293 T HN 0.412 nan 8.240 nan 0.000 0.454 294 T N 0.689 115.266 114.554 0.040 0.000 2.795 294 T HA 0.228 4.578 4.350 0.000 0.000 0.314 294 T C -1.168 173.545 174.700 0.022 0.000 1.069 294 T CA -1.077 61.036 62.100 0.022 0.000 1.071 294 T CB 0.545 69.418 68.868 0.009 0.000 0.988 294 T HN 0.080 nan 8.240 nan 0.000 0.543 295 P HA 0.012 nan 4.420 nan 0.000 0.220 295 P C 0.073 177.386 177.300 0.021 0.000 1.148 295 P CA 0.562 63.672 63.100 0.017 0.000 0.803 295 P CB 0.065 31.771 31.700 0.011 0.000 0.782 296 V N 3.175 123.100 119.914 0.018 0.000 2.380 296 V HA 0.275 4.395 4.120 0.000 0.000 0.286 296 V C -2.219 173.892 176.094 0.029 0.000 1.015 296 V CA -2.046 60.268 62.300 0.024 0.000 0.834 296 V CB 1.869 33.702 31.823 0.016 0.000 1.009 296 V HN 0.009 nan 8.190 nan 0.000 0.428 297 P HA 0.300 nan 4.420 nan 0.000 0.272 297 P C -0.489 176.851 177.300 0.067 0.000 1.230 297 P CA 0.011 63.148 63.100 0.062 0.000 0.788 297 P CB 1.367 33.101 31.700 0.056 0.000 0.949 298 S N 0.990 116.752 115.700 0.103 0.000 2.595 298 S HA 0.643 5.113 4.470 0.000 0.000 0.281 298 S C -1.094 173.582 174.600 0.127 0.000 1.117 298 S CA -0.838 57.414 58.200 0.086 0.000 0.873 298 S CB 1.457 64.654 63.200 -0.005 0.000 1.108 298 S HN 0.374 nan 8.310 nan 0.000 0.477 299 L N 1.742 122.985 121.223 0.034 0.000 2.342 299 L HA 0.679 5.020 4.340 0.000 0.000 0.276 299 L C -0.858 176.006 176.870 -0.010 0.000 0.997 299 L CA -0.536 54.213 54.840 -0.153 0.000 0.838 299 L CB 0.970 42.791 42.059 -0.397 0.000 1.224 299 L HN 1.077 nan 8.230 nan 0.000 0.416 300 C N 5.872 125.183 119.300 0.020 0.000 2.295 300 C HA 0.760 5.220 4.460 0.000 0.000 0.331 300 C C -0.149 174.829 174.990 -0.020 0.000 1.280 300 C CA -0.462 58.576 59.018 0.033 0.000 1.746 300 C CB 0.344 28.176 27.740 0.153 0.000 2.328 300 C HN 0.640 nan 8.230 nan 0.000 0.521 301 V N 7.141 127.073 119.914 0.030 0.000 2.294 301 V HA 0.311 4.431 4.120 0.000 0.000 0.272 301 V C 0.463 176.576 176.094 0.032 0.000 1.027 301 V CA -0.001 62.326 62.300 0.046 0.000 0.823 301 V CB 1.079 33.001 31.823 0.165 0.000 1.030 301 V HN 0.970 nan 8.190 nan 0.000 0.457 302 T N 4.973 119.530 114.554 0.005 0.000 2.733 302 T HA 0.568 4.918 4.350 0.000 0.000 0.294 302 T C 0.664 175.363 174.700 -0.002 0.000 0.956 302 T CA -0.079 62.021 62.100 -0.001 0.000 0.987 302 T CB 1.212 70.072 68.868 -0.012 0.000 0.920 302 T HN 0.871 nan 8.240 nan 0.000 0.470 303 A N 3.055 125.874 122.820 -0.002 0.000 2.547 303 A HA 0.343 4.663 4.320 0.000 0.000 0.233 303 A C 1.491 179.065 177.584 -0.016 0.000 1.067 303 A CA 0.227 52.260 52.037 -0.005 0.000 0.763 303 A CB 0.001 18.992 19.000 -0.015 0.000 1.007 303 A HN 0.941 nan 8.150 nan 0.000 0.506 304 T N -0.570 113.976 114.554 -0.013 0.000 3.040 304 T HA 0.406 4.756 4.350 0.000 0.000 0.266 304 T C 1.048 175.735 174.700 -0.022 0.000 1.005 304 T CA 0.640 62.728 62.100 -0.020 0.000 0.906 304 T CB -0.236 68.623 68.868 -0.015 0.000 1.082 304 T HN 1.069 nan 8.240 nan 0.000 0.531 305 G N 2.813 111.601 108.800 -0.019 0.000 2.467 305 G HA2 0.315 4.275 3.960 0.000 0.000 0.243 305 G HA3 0.315 4.275 3.960 0.000 0.000 0.243 305 G C -0.789 174.093 174.900 -0.030 0.000 1.521 305 G CA -0.255 44.834 45.100 -0.019 0.000 1.055 305 G HN 0.255 nan 8.290 nan 0.000 0.553 306 P HA -0.028 nan 4.420 nan 0.000 0.228 306 P C 0.060 177.326 177.300 -0.057 0.000 1.151 306 P CA 0.979 64.058 63.100 -0.036 0.000 0.770 306 P CB -0.165 31.521 31.700 -0.023 0.000 0.786 307 N N -1.092 117.567 118.700 -0.069 0.000 2.571 307 N HA 0.415 5.155 4.740 0.000 0.000 0.273 307 N C -1.009 174.454 175.510 -0.079 0.000 1.340 307 N CA -0.816 52.174 53.050 -0.099 0.000 0.789 307 N CB 1.672 40.065 38.487 -0.158 0.000 1.514 307 N HN -0.244 nan 8.380 nan 0.000 0.499 308 A N 0.756 123.526 122.820 -0.084 0.000 2.911 308 A HA 0.347 4.667 4.320 0.000 0.000 0.304 308 A C 0.566 178.119 177.584 -0.051 0.000 1.144 308 A CA -0.568 51.434 52.037 -0.058 0.000 0.988 308 A CB -0.968 18.001 19.000 -0.053 0.000 1.141 308 A HN 0.562 nan 8.150 nan 0.000 0.552 309 V N -2.048 117.827 119.914 -0.064 0.000 3.139 309 V HA 0.593 4.713 4.120 0.000 0.000 0.307 309 V C 0.212 176.301 176.094 -0.007 0.000 1.095 309 V CA -0.073 62.199 62.300 -0.046 0.000 1.160 309 V CB 0.913 32.692 31.823 -0.073 0.000 1.003 309 V HN 0.355 nan 8.190 nan 0.000 0.489 310 S N 1.337 117.053 115.700 0.027 0.000 2.569 310 S HA 0.878 5.349 4.470 0.000 0.000 0.280 310 S C -0.367 174.244 174.600 0.018 0.000 1.111 310 S CA -0.132 58.089 58.200 0.035 0.000 0.887 310 S CB 1.784 65.011 63.200 0.046 0.000 1.095 310 S HN 1.555 nan 8.310 nan 0.000 0.476 311 A N 1.679 124.460 122.820 -0.067 0.000 2.359 311 A HA 0.752 5.072 4.320 0.000 0.000 0.303 311 A C -1.120 176.125 177.584 -0.565 0.000 1.066 311 A CA -0.627 51.225 52.037 -0.308 0.000 0.730 311 A CB 0.893 19.741 19.000 -0.253 0.000 1.211 311 A HN 0.612 nan 8.150 nan 0.000 0.439 312 V N 2.995 122.570 119.914 -0.565 0.000 2.357 312 V HA 0.546 4.667 4.120 0.000 0.000 0.284 312 V C -0.955 174.787 176.094 -0.587 0.000 1.018 312 V CA -0.222 61.815 62.300 -0.439 0.000 0.841 312 V CB 0.396 32.131 31.823 -0.147 0.000 0.991 312 V HN 0.682 nan 8.190 nan 0.000 0.437 313 F N 4.144 124.085 119.950 -0.015 0.000 2.492 313 F HA 0.666 5.194 4.527 0.000 0.000 0.327 313 F C 0.105 175.891 175.800 -0.024 0.000 1.079 313 F CA -0.981 57.012 58.000 -0.012 0.000 0.967 313 F CB 1.315 40.302 39.000 -0.023 0.000 1.169 313 F HN 0.182 nan 8.300 nan 0.000 0.472 314 L N 3.385 124.709 121.223 0.169 0.000 2.334 314 L HA 0.535 4.875 4.340 0.000 0.000 0.277 314 L C -0.561 176.369 176.870 0.101 0.000 1.075 314 L CA -0.733 54.165 54.840 0.096 0.000 0.804 314 L CB 1.193 43.291 42.059 0.066 0.000 1.174 314 L HN 0.490 nan 8.230 nan 0.000 0.438 315 L N 2.241 123.512 121.223 0.078 0.000 2.325 315 L HA 0.393 4.733 4.340 0.000 0.000 0.278 315 L C 0.305 177.219 176.870 0.073 0.000 1.023 315 L CA -0.821 54.068 54.840 0.081 0.000 0.811 315 L CB 1.550 43.661 42.059 0.087 0.000 1.249 315 L HN 0.531 nan 8.230 nan 0.000 0.431 316 K N 4.547 124.991 120.400 0.074 0.000 2.441 316 K HA -0.020 4.300 4.320 0.000 0.000 0.273 316 K C -2.070 174.566 176.600 0.060 0.000 1.090 316 K CA -0.925 55.400 56.287 0.062 0.000 1.158 316 K CB 0.248 32.785 32.500 0.062 0.000 0.847 316 K HN 0.238 nan 8.250 nan 0.000 0.483 317 P HA -0.127 nan 4.420 nan 0.000 0.261 317 P C -0.446 176.883 177.300 0.047 0.000 1.183 317 P CA 0.306 63.433 63.100 0.045 0.000 0.761 317 P CB 0.924 32.646 31.700 0.036 0.000 0.785 318 Q N 2.929 122.759 119.800 0.051 0.000 2.461 318 Q HA 0.149 4.490 4.340 0.000 0.000 0.519 318 Q C 0.432 176.458 176.000 0.043 0.000 1.052 318 Q CA 0.168 56.003 55.803 0.053 0.000 0.623 318 Q CB -0.473 28.303 28.738 0.064 0.000 4.186 318 Q HN 0.358 nan 8.270 nan 0.000 0.313 319 K N 0.000 120.426 120.400 0.043 0.000 2.780 319 K HA 0.000 4.320 4.320 0.000 0.000 0.191 319 K CA 0.000 56.308 56.287 0.035 0.000 0.838 319 K CB 0.000 32.518 32.500 0.030 0.000 1.064 319 K HN 0.000 nan 8.250 nan 0.000 0.543