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 3h4v_1_E DATA FIRST_RESID 6 DATA SEQUENCE VPVALVTGAA KRLGRSIAEG LHAEGYAVCL HYHRSAAEAN ALSATLNARR DATA SEQUENCE PNSAITVQAD LSNVATAPXX XXXXXAPVTL FTRCAELVAA CYTHWGRCDV DATA SEQUENCE LVNNASSFYP TPLLRXXXXX XXXXXGDREA METATADLFG SNAIAPYFLI DATA SEQUENCE KAFAHRVAGT PAKHRGTNYS IINMVDAMTN QPLLGYTIYT MAKGALEGLT DATA SEQUENCE RSAALELAPL QIRVNGVGPG LSVLVDDMPP AVWEGHRSKV PLYQRDSSAA DATA SEQUENCE EVSDVVIFLC SSKAKYITGT CVKVDGGYSL TRA 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 175.933 176.094 -0.268 0.000 1.182 6 V CA 0.000 62.162 62.300 -0.230 0.000 1.235 6 V CB 0.000 31.695 31.823 -0.214 0.000 1.184 7 P HA 0.565 nan 4.420 nan 0.000 0.276 7 P C -0.969 176.227 177.300 -0.174 0.000 1.252 7 P CA -0.283 62.648 63.100 -0.280 0.000 0.802 7 P CB 1.532 32.957 31.700 -0.459 0.000 1.035 8 V N 0.498 120.401 119.914 -0.018 0.000 2.540 8 V HA 0.641 4.761 4.120 0.000 0.000 0.302 8 V C 0.019 176.191 176.094 0.130 0.000 1.035 8 V CA -0.764 61.503 62.300 -0.056 0.000 0.873 8 V CB 1.478 33.235 31.823 -0.111 0.000 0.992 8 V HN 0.811 nan 8.190 nan 0.000 0.428 9 A N 4.708 127.563 122.820 0.059 0.000 2.318 9 A HA 0.828 5.148 4.320 0.000 0.000 0.317 9 A C -1.040 176.586 177.584 0.070 0.000 1.159 9 A CA -0.514 51.518 52.037 -0.009 0.000 0.799 9 A CB 1.161 20.036 19.000 -0.208 0.000 1.194 9 A HN 0.883 nan 8.150 nan 0.000 0.479 10 L N 4.007 125.303 121.223 0.122 0.000 2.257 10 L HA 0.663 5.003 4.340 0.000 0.000 0.290 10 L C -1.004 175.920 176.870 0.091 0.000 1.044 10 L CA -0.025 54.901 54.840 0.143 0.000 0.810 10 L CB 1.282 43.453 42.059 0.186 0.000 1.193 10 L HN 0.368 nan 8.230 nan 0.000 0.425 11 V N 4.060 124.037 119.914 0.106 0.000 2.409 11 V HA 0.498 4.618 4.120 0.000 0.000 0.291 11 V C 0.295 176.485 176.094 0.160 0.000 1.020 11 V CA -0.395 61.961 62.300 0.092 0.000 0.848 11 V CB 1.716 33.583 31.823 0.075 0.000 0.990 11 V HN 0.893 nan 8.190 nan 0.000 0.430 12 T N 0.714 115.353 114.554 0.141 0.000 2.909 12 T HA 0.541 4.892 4.350 0.000 0.000 0.289 12 T C 1.048 175.947 174.700 0.332 0.000 1.005 12 T CA 0.221 62.478 62.100 0.263 0.000 1.084 12 T CB 1.382 70.254 68.868 0.007 0.000 0.975 12 T HN 1.788 nan 8.240 nan 0.000 0.509 13 G N 0.944 110.060 108.800 0.527 0.000 2.366 13 G HA2 -0.075 3.885 3.960 0.000 0.000 0.299 13 G HA3 -0.075 3.885 3.960 0.000 0.000 0.299 13 G C 0.815 175.818 174.900 0.173 0.000 1.020 13 G CA 0.090 45.347 45.100 0.262 0.000 1.026 13 G HN 1.488 nan 8.290 nan 0.000 0.512 14 A N -0.873 122.047 122.820 0.168 0.000 2.235 14 A HA 0.578 4.898 4.320 0.000 0.000 0.208 14 A C 2.532 180.163 177.584 0.080 0.000 1.172 14 A CA 1.503 53.611 52.037 0.119 0.000 0.786 14 A CB -0.224 18.853 19.000 0.129 0.000 0.804 14 A HN 1.742 nan 8.150 nan 0.000 0.479 15 A N 0.296 123.161 122.820 0.075 0.000 1.930 15 A HA 0.054 4.374 4.320 0.000 0.000 0.217 15 A C 1.198 178.794 177.584 0.019 0.000 1.175 15 A CA 1.298 53.352 52.037 0.029 0.000 0.627 15 A CB -0.060 18.945 19.000 0.009 0.000 0.815 15 A HN 0.564 nan 8.150 nan 0.000 0.443 16 K N -2.331 118.091 120.400 0.037 0.000 2.466 16 K HA 0.671 4.991 4.320 0.000 0.000 0.260 16 K C -0.199 176.425 176.600 0.040 0.000 1.011 16 K CA -1.028 55.278 56.287 0.031 0.000 0.871 16 K CB 1.816 34.333 32.500 0.029 0.000 1.404 16 K HN 0.208 nan 8.250 nan 0.000 0.450 17 R N -0.763 119.757 120.500 0.034 0.000 3.964 17 R HA -0.267 4.073 4.340 0.000 0.000 0.391 17 R C 1.552 177.873 176.300 0.036 0.000 0.241 17 R CA 1.228 57.350 56.100 0.036 0.000 1.259 17 R CB -1.745 28.580 30.300 0.042 0.000 1.039 17 R HN 0.621 nan 8.270 nan 0.000 0.544 18 L N 0.173 121.417 121.223 0.035 0.000 2.079 18 L HA -0.125 4.215 4.340 0.000 0.000 0.210 18 L C 2.470 179.363 176.870 0.039 0.000 1.081 18 L CA 2.017 56.877 54.840 0.033 0.000 0.752 18 L CB -0.889 41.187 42.059 0.027 0.000 0.896 18 L HN 0.885 nan 8.230 nan 0.000 0.433 19 G N -0.393 108.437 108.800 0.050 0.000 2.443 19 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 19 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 19 G C 1.814 176.747 174.900 0.054 0.000 1.131 19 G CA 0.360 45.496 45.100 0.059 0.000 0.775 19 G HN 0.263 nan 8.290 nan 0.000 0.547 20 R N 0.235 120.762 120.500 0.045 0.000 2.057 20 R HA -0.012 4.328 4.340 0.000 0.000 0.229 20 R C 2.677 178.995 176.300 0.031 0.000 1.136 20 R CA 1.493 57.614 56.100 0.034 0.000 0.952 20 R CB -0.510 29.804 30.300 0.025 0.000 0.848 20 R HN 0.297 nan 8.270 nan 0.000 0.430 21 S N -0.046 115.673 115.700 0.031 0.000 2.442 21 S HA -0.067 4.403 4.470 0.000 0.000 0.236 21 S C 1.774 176.395 174.600 0.035 0.000 1.007 21 S CA 0.940 59.158 58.200 0.031 0.000 0.965 21 S CB -0.150 63.068 63.200 0.030 0.000 0.773 21 S HN 0.338 nan 8.310 nan 0.000 0.504 22 I N 0.905 121.494 120.570 0.032 0.000 2.296 22 I HA 0.002 4.172 4.170 0.000 0.000 0.242 22 I C 2.794 178.925 176.117 0.024 0.000 1.087 22 I CA 0.790 62.104 61.300 0.024 0.000 1.393 22 I CB -0.680 37.330 38.000 0.017 0.000 1.093 22 I HN 0.326 nan 8.210 nan 0.000 0.421 23 A N 0.848 123.689 122.820 0.034 0.000 1.896 23 A HA -0.317 4.003 4.320 0.000 0.000 0.220 23 A C 2.169 179.797 177.584 0.074 0.000 1.206 23 A CA 2.346 54.412 52.037 0.048 0.000 0.647 23 A CB -0.847 18.184 19.000 0.051 0.000 0.828 23 A HN 0.490 nan 8.150 nan 0.000 0.455 24 E N -1.274 118.960 120.200 0.057 0.000 2.072 24 E HA -0.084 4.266 4.350 0.000 0.000 0.191 24 E C 2.192 178.860 176.600 0.114 0.000 0.985 24 E CA 0.754 57.197 56.400 0.072 0.000 0.801 24 E CB -0.370 29.354 29.700 0.039 0.000 0.750 24 E HN 0.633 nan 8.360 nan 0.000 0.452 25 G N 0.861 109.709 108.800 0.081 0.000 2.408 25 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 25 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 25 G C 1.555 176.511 174.900 0.094 0.000 1.150 25 G CA 0.284 45.431 45.100 0.078 0.000 0.776 25 G HN 0.056 nan 8.290 nan 0.000 0.542 26 L N -0.674 120.594 121.223 0.074 0.000 2.005 26 L HA -0.069 4.271 4.340 0.000 0.000 0.207 26 L C 2.642 179.641 176.870 0.215 0.000 1.072 26 L CA 1.242 56.131 54.840 0.082 0.000 0.744 26 L CB -0.608 41.370 42.059 -0.135 0.000 0.895 26 L HN 0.263 nan 8.230 nan 0.000 0.433 27 H N 0.468 119.593 119.070 0.090 0.000 2.357 27 H HA -0.247 4.309 4.556 0.000 0.000 0.296 27 H C 2.025 177.394 175.328 0.068 0.000 1.108 27 H CA 1.798 57.894 56.048 0.079 0.000 1.273 27 H CB 0.288 30.081 29.762 0.052 0.000 1.367 27 H HN 0.377 nan 8.280 nan 0.000 0.498 28 A N 0.736 123.648 122.820 0.155 0.000 2.070 28 A HA -0.115 4.205 4.320 0.000 0.000 0.220 28 A C 2.046 179.650 177.584 0.032 0.000 1.159 28 A CA 1.383 53.469 52.037 0.083 0.000 0.656 28 A CB -0.078 18.978 19.000 0.094 0.000 0.800 28 A HN 0.395 nan 8.150 nan 0.000 0.453 29 E N -1.668 118.570 120.200 0.063 0.000 2.479 29 E HA 0.222 4.572 4.350 0.000 0.000 0.193 29 E C 1.249 177.811 176.600 -0.064 0.000 1.049 29 E CA 0.725 57.154 56.400 0.048 0.000 0.870 29 E CB 0.261 30.057 29.700 0.159 0.000 0.944 29 E HN 0.750 nan 8.360 nan 0.000 0.492 30 G N 0.470 109.195 108.800 -0.126 0.000 2.211 30 G HA2 -0.236 3.724 3.960 0.000 0.000 0.201 30 G HA3 -0.236 3.724 3.960 0.000 0.000 0.201 30 G C -0.072 174.639 174.900 -0.314 0.000 0.997 30 G CA -0.439 44.511 45.100 -0.249 0.000 0.652 30 G HN 0.181 nan 8.290 nan 0.000 0.500 31 Y N 1.659 121.841 120.300 -0.197 0.000 2.497 31 Y HA 0.471 5.021 4.550 0.000 0.000 0.334 31 Y C 1.126 176.859 175.900 -0.278 0.000 1.199 31 Y CA 0.534 58.508 58.100 -0.209 0.000 1.425 31 Y CB 0.792 39.176 38.460 -0.127 0.000 1.291 31 Y HN 0.445 nan 8.280 nan 0.000 0.562 32 A N 2.621 125.269 122.820 -0.286 0.000 2.316 32 A HA 0.644 4.964 4.320 0.000 0.000 0.284 32 A C -0.959 176.371 177.584 -0.422 0.000 1.115 32 A CA -0.574 51.127 52.037 -0.560 0.000 0.812 32 A CB 0.395 18.537 19.000 -1.431 0.000 1.064 32 A HN 0.524 nan 8.150 nan 0.000 0.489 33 V N 1.646 121.462 119.914 -0.162 0.000 2.443 33 V HA 0.239 4.359 4.120 0.000 0.000 0.293 33 V C -0.273 175.985 176.094 0.274 0.000 1.021 33 V CA -0.712 61.634 62.300 0.076 0.000 0.848 33 V CB 1.226 33.126 31.823 0.129 0.000 0.998 33 V HN 1.010 nan 8.190 nan 0.000 0.424 34 C N 7.612 127.091 119.300 0.299 0.000 2.322 34 C HA 0.554 5.014 4.460 0.000 0.000 0.343 34 C C 0.196 175.322 174.990 0.227 0.000 1.190 34 C CA -0.511 58.700 59.018 0.323 0.000 1.704 34 C CB -1.514 26.415 27.740 0.315 0.000 2.293 34 C HN 0.772 nan 8.230 nan 0.000 0.523 35 L N 8.056 129.406 121.223 0.211 0.000 2.255 35 L HA 0.393 4.733 4.340 0.000 0.000 0.289 35 L C 0.701 177.717 176.870 0.243 0.000 1.046 35 L CA -0.074 54.883 54.840 0.195 0.000 0.816 35 L CB 0.205 42.354 42.059 0.149 0.000 1.197 35 L HN 0.703 nan 8.230 nan 0.000 0.427 36 H N 4.627 123.791 119.070 0.156 0.000 2.472 36 H HA 0.462 5.018 4.556 0.000 0.000 0.335 36 H C -1.497 173.957 175.328 0.209 0.000 1.136 36 H CA -0.416 55.711 56.048 0.131 0.000 1.264 36 H CB 1.735 31.537 29.762 0.067 0.000 1.486 36 H HN 0.594 nan 8.280 nan 0.000 0.517 37 Y N 1.783 121.570 120.300 -0.855 0.000 2.638 37 Y HA 0.271 4.821 4.550 0.000 0.000 0.335 37 Y C -0.010 175.619 175.900 -0.452 0.000 1.155 37 Y CA -0.868 56.901 58.100 -0.550 0.000 1.046 37 Y CB 1.156 39.503 38.460 -0.189 0.000 1.303 37 Y HN 0.739 nan 8.280 nan 0.000 0.460 38 H N 0.677 119.646 119.070 -0.169 0.000 2.247 38 H HA 0.432 4.988 4.556 0.000 0.000 0.267 38 H C 0.834 176.230 175.328 0.114 0.000 0.952 38 H CA 0.109 56.106 56.048 -0.086 0.000 1.250 38 H CB 0.756 30.542 29.762 0.040 0.000 1.441 38 H HN 0.785 nan 8.280 nan 0.000 0.553 39 R N 0.215 120.698 120.500 -0.027 0.000 2.225 39 R HA 0.207 4.547 4.340 0.000 0.000 0.194 39 R C 0.539 176.868 176.300 0.049 0.000 0.957 39 R CA 0.306 56.352 56.100 -0.090 0.000 1.042 39 R CB 0.690 30.874 30.300 -0.193 0.000 1.004 39 R HN 0.003 nan 8.270 nan 0.000 0.509 40 S N 1.493 117.249 115.700 0.094 0.000 3.983 40 S HA 0.180 4.650 4.470 0.000 0.000 0.194 40 S C 0.931 175.370 174.600 -0.269 0.000 1.464 40 S CA -0.217 57.965 58.200 -0.032 0.000 1.021 40 S CB 0.874 64.073 63.200 -0.003 0.000 1.424 40 S HN 0.336 nan 8.310 nan 0.000 0.473 41 A N 2.089 124.694 122.820 -0.358 0.000 1.902 41 A HA -0.010 4.310 4.320 0.000 0.000 0.217 41 A C 2.289 179.587 177.584 -0.476 0.000 1.181 41 A CA 1.646 53.236 52.037 -0.745 0.000 0.623 41 A CB -0.772 18.059 19.000 -0.283 0.000 0.818 41 A HN 0.695 nan 8.150 nan 0.000 0.443 42 A N -0.405 122.264 122.820 -0.251 0.000 1.897 42 A HA -0.037 4.283 4.320 0.000 0.000 0.215 42 A C 1.893 179.385 177.584 -0.154 0.000 1.181 42 A CA 1.747 53.687 52.037 -0.162 0.000 0.620 42 A CB -0.432 18.507 19.000 -0.102 0.000 0.821 42 A HN 0.496 nan 8.150 nan 0.000 0.443 43 E N 0.276 120.386 120.200 -0.150 0.000 2.017 43 E HA -0.039 4.311 4.350 0.000 0.000 0.193 43 E C 2.314 178.835 176.600 -0.131 0.000 0.997 43 E CA 1.452 57.786 56.400 -0.110 0.000 0.804 43 E CB -0.514 29.142 29.700 -0.074 0.000 0.757 43 E HN 0.538 nan 8.360 nan 0.000 0.448 44 A N 1.589 124.285 122.820 -0.207 0.000 1.873 44 A HA -0.281 4.040 4.320 0.000 0.000 0.218 44 A C 1.878 179.371 177.584 -0.151 0.000 1.193 44 A CA 1.998 53.925 52.037 -0.183 0.000 0.629 44 A CB -0.830 17.993 19.000 -0.296 0.000 0.826 44 A HN 0.186 nan 8.150 nan 0.000 0.447 45 N N 0.500 119.073 118.700 -0.212 0.000 2.137 45 N HA -0.169 4.571 4.740 0.000 0.000 0.190 45 N C 1.818 177.282 175.510 -0.077 0.000 1.017 45 N CA 1.673 54.649 53.050 -0.123 0.000 0.859 45 N CB -0.605 37.803 38.487 -0.131 0.000 1.002 45 N HN 0.529 nan 8.380 nan 0.000 0.428 46 A N 0.977 123.749 122.820 -0.081 0.000 1.930 46 A HA -0.044 4.276 4.320 0.000 0.000 0.217 46 A C 2.225 179.780 177.584 -0.048 0.000 1.175 46 A CA 0.783 52.786 52.037 -0.056 0.000 0.627 46 A CB -0.566 18.401 19.000 -0.054 0.000 0.815 46 A HN 0.229 nan 8.150 nan 0.000 0.443 47 L N -0.230 120.962 121.223 -0.051 0.000 2.056 47 L HA -0.070 4.270 4.340 0.000 0.000 0.207 47 L C 2.478 179.320 176.870 -0.047 0.000 1.078 47 L CA 2.588 57.401 54.840 -0.045 0.000 0.749 47 L CB -0.948 41.090 42.059 -0.033 0.000 0.901 47 L HN 0.316 nan 8.230 nan 0.000 0.433 48 S N -0.603 115.078 115.700 -0.031 0.000 2.359 48 S HA -0.206 4.264 4.470 0.000 0.000 0.224 48 S C 2.195 176.787 174.600 -0.014 0.000 1.035 48 S CA 1.396 59.590 58.200 -0.009 0.000 1.018 48 S CB -0.583 62.622 63.200 0.009 0.000 0.876 48 S HN 0.708 nan 8.310 nan 0.000 0.448 49 A N 0.612 123.421 122.820 -0.018 0.000 1.873 49 A HA -0.141 4.179 4.320 0.000 0.000 0.218 49 A C 2.395 179.968 177.584 -0.017 0.000 1.193 49 A CA 2.574 54.604 52.037 -0.011 0.000 0.629 49 A CB -1.775 17.215 19.000 -0.016 0.000 0.826 49 A HN 0.603 nan 8.150 nan 0.000 0.447 50 T N 0.528 115.061 114.554 -0.035 0.000 2.665 50 T HA -0.139 4.211 4.350 0.000 0.000 0.268 50 T C 1.815 176.473 174.700 -0.070 0.000 1.035 50 T CA 1.609 63.683 62.100 -0.043 0.000 1.151 50 T CB -0.409 68.428 68.868 -0.052 0.000 0.862 50 T HN 0.377 nan 8.240 nan 0.000 0.438 51 L N 0.841 121.979 121.223 -0.141 0.000 2.056 51 L HA -0.069 4.271 4.340 0.000 0.000 0.207 51 L C 2.676 179.516 176.870 -0.051 0.000 1.078 51 L CA 1.006 55.656 54.840 -0.318 0.000 0.749 51 L CB -0.659 41.096 42.059 -0.507 0.000 0.901 51 L HN 0.248 nan 8.230 nan 0.000 0.433 52 N N 0.616 119.330 118.700 0.024 0.000 2.084 52 N HA -0.161 4.579 4.740 0.000 0.000 0.190 52 N C 1.920 177.480 175.510 0.084 0.000 1.030 52 N CA 1.600 54.709 53.050 0.097 0.000 0.849 52 N CB -0.200 38.339 38.487 0.087 0.000 1.012 52 N HN 0.279 nan 8.380 nan 0.000 0.423 53 A N 1.332 124.181 122.820 0.048 0.000 1.948 53 A HA -0.189 4.131 4.320 0.000 0.000 0.220 53 A C 2.258 179.878 177.584 0.061 0.000 1.177 53 A CA 1.533 53.596 52.037 0.044 0.000 0.636 53 A CB -0.559 18.456 19.000 0.024 0.000 0.815 53 A HN 0.278 nan 8.150 nan 0.000 0.449 54 R N -1.421 119.126 120.500 0.078 0.000 2.148 54 R HA 0.064 4.404 4.340 0.000 0.000 0.223 54 R C 0.470 176.855 176.300 0.142 0.000 1.088 54 R CA 0.975 57.144 56.100 0.114 0.000 0.985 54 R CB 0.056 30.450 30.300 0.155 0.000 0.880 54 R HN 0.409 nan 8.270 nan 0.000 0.451 55 R N 0.046 120.646 120.500 0.167 0.000 2.983 55 R HA 0.226 4.566 4.340 0.000 0.000 0.290 55 R C -2.841 173.559 176.300 0.167 0.000 1.327 55 R CA -1.582 54.609 56.100 0.151 0.000 1.062 55 R CB 1.448 31.833 30.300 0.142 0.000 1.307 55 R HN -0.079 nan 8.270 nan 0.000 0.389 56 P HA -0.045 nan 4.420 nan 0.000 0.264 56 P C -0.415 177.001 177.300 0.193 0.000 1.179 56 P CA 0.634 63.814 63.100 0.134 0.000 0.763 56 P CB 0.454 32.213 31.700 0.098 0.000 0.806 57 N N 1.347 120.182 118.700 0.226 0.000 2.708 57 N HA -0.208 4.532 4.740 0.000 0.000 0.249 57 N C 0.000 175.850 175.510 0.567 0.000 1.097 57 N CA 1.269 54.531 53.050 0.353 0.000 0.710 57 N CB -1.539 37.147 38.487 0.332 0.000 1.032 57 N HN 0.327 nan 8.380 nan 0.000 0.551 58 S N -2.079 113.887 115.700 0.442 0.000 2.574 58 S HA 0.707 5.177 4.470 0.000 0.000 0.242 58 S C 0.254 175.129 174.600 0.457 0.000 0.982 58 S CA 0.185 58.627 58.200 0.403 0.000 0.977 58 S CB 0.595 63.992 63.200 0.327 0.000 0.814 58 S HN 0.868 nan 8.310 nan 0.000 0.464 59 A N 1.228 124.393 122.820 0.575 0.000 2.582 59 A HA 0.687 5.007 4.320 0.000 0.000 0.297 59 A C -1.031 176.722 177.584 0.280 0.000 1.059 59 A CA -1.002 51.305 52.037 0.450 0.000 0.705 59 A CB 0.660 19.783 19.000 0.205 0.000 1.279 59 A HN 0.942 nan 8.150 nan 0.000 0.404 60 I N -1.030 119.674 120.570 0.223 0.000 2.865 60 I HA 0.920 5.090 4.170 0.000 0.000 0.302 60 I C -0.223 175.940 176.117 0.077 0.000 1.140 60 I CA -0.659 60.631 61.300 -0.017 0.000 1.021 60 I CB 2.578 40.366 38.000 -0.353 0.000 1.233 60 I HN 0.718 nan 8.210 nan 0.000 0.427 61 T N 1.771 116.368 114.554 0.072 0.000 2.797 61 T HA 0.796 5.146 4.350 0.000 0.000 0.279 61 T C -0.656 174.158 174.700 0.191 0.000 0.991 61 T CA -0.599 61.611 62.100 0.183 0.000 0.979 61 T CB 1.560 70.554 68.868 0.210 0.000 0.943 61 T HN 0.533 nan 8.240 nan 0.000 0.444 62 V N 3.538 123.555 119.914 0.170 0.000 2.735 62 V HA 0.558 4.678 4.120 0.000 0.000 0.310 62 V C -0.462 175.492 176.094 -0.233 0.000 1.061 62 V CA -0.921 61.401 62.300 0.037 0.000 0.913 62 V CB 1.945 33.802 31.823 0.057 0.000 1.005 62 V HN 0.984 nan 8.190 nan 0.000 0.428 63 Q N 2.574 122.139 119.800 -0.391 0.000 2.245 63 Q HA 0.819 5.159 4.340 0.000 0.000 0.256 63 Q C -0.956 174.929 176.000 -0.190 0.000 0.942 63 Q CA -0.499 54.884 55.803 -0.701 0.000 0.896 63 Q CB 2.012 30.293 28.738 -0.762 0.000 1.272 63 Q HN 0.993 nan 8.270 nan 0.000 0.442 64 A N 3.397 126.187 122.820 -0.051 0.000 2.512 64 A HA 0.280 4.600 4.320 0.000 0.000 0.294 64 A C -1.465 176.186 177.584 0.111 0.000 1.054 64 A CA -0.753 51.340 52.037 0.094 0.000 0.756 64 A CB 1.272 20.342 19.000 0.116 0.000 1.293 64 A HN 0.709 nan 8.150 nan 0.000 0.395 65 D N 2.141 122.517 120.400 -0.040 0.000 2.371 65 D HA 0.309 4.949 4.640 0.000 0.000 0.256 65 D C 0.485 176.702 176.300 -0.139 0.000 1.193 65 D CA 0.121 53.907 54.000 -0.356 0.000 0.881 65 D CB 0.632 41.306 40.800 -0.211 0.000 1.143 65 D HN 0.418 nan 8.370 nan 0.000 0.473 66 L N 2.518 123.666 121.223 -0.125 0.000 2.667 66 L HA 0.105 4.445 4.340 0.000 0.000 0.232 66 L C 1.107 177.994 176.870 0.029 0.000 1.138 66 L CA -0.228 54.603 54.840 -0.015 0.000 0.921 66 L CB 0.024 42.083 42.059 -0.001 0.000 1.180 66 L HN 0.272 nan 8.230 nan 0.000 0.487 67 S N 0.607 116.306 115.700 -0.001 0.000 2.572 67 S HA -0.018 4.452 4.470 0.000 0.000 0.279 67 S C 0.625 175.282 174.600 0.094 0.000 1.341 67 S CA -0.413 57.824 58.200 0.063 0.000 1.043 67 S CB 0.526 63.761 63.200 0.059 0.000 0.887 67 S HN 0.322 nan 8.310 nan 0.000 0.516 68 N N 3.074 121.850 118.700 0.128 0.000 3.027 68 N HA 0.193 4.933 4.740 0.000 0.000 0.309 68 N C -0.642 174.937 175.510 0.115 0.000 1.222 68 N CA -0.113 53.024 53.050 0.146 0.000 1.187 68 N CB -0.708 37.872 38.487 0.155 0.000 1.458 68 N HN 0.520 nan 8.380 nan 0.000 0.535 69 V N -1.306 118.665 119.914 0.094 0.000 3.049 69 V HA 0.879 4.999 4.120 0.000 0.000 0.309 69 V C 0.086 176.216 176.094 0.059 0.000 1.148 69 V CA -1.539 60.805 62.300 0.073 0.000 0.990 69 V CB 1.100 32.963 31.823 0.067 0.000 1.039 69 V HN 0.266 nan 8.190 nan 0.000 0.430 70 A N 2.533 125.382 122.820 0.049 0.000 2.407 70 A HA 0.764 5.084 4.320 0.000 0.000 0.248 70 A C 0.600 178.204 177.584 0.033 0.000 1.082 70 A CA 0.467 52.525 52.037 0.035 0.000 0.785 70 A CB 0.102 19.120 19.000 0.029 0.000 1.020 70 A HN 1.725 nan 8.150 nan 0.000 0.489 71 T N -0.981 113.588 114.554 0.025 0.000 2.926 71 T HA 0.718 5.068 4.350 0.000 0.000 0.289 71 T C 0.152 174.865 174.700 0.021 0.000 1.054 71 T CA -0.150 61.966 62.100 0.028 0.000 1.015 71 T CB 1.274 70.159 68.868 0.028 0.000 1.167 71 T HN 1.685 nan 8.240 nan 0.000 0.526 72 A N 2.458 125.292 122.820 0.024 0.000 2.561 72 A HA 0.446 4.766 4.320 0.000 0.000 0.251 72 A C -1.572 176.019 177.584 0.012 0.000 1.062 72 A CA -0.705 51.343 52.037 0.018 0.000 0.761 72 A CB -1.463 17.550 19.000 0.021 0.000 0.986 72 A HN 0.756 nan 8.150 nan 0.000 0.510 82 P HA 0.396 nan 4.420 nan 0.000 0.271 82 P C -0.450 176.850 177.300 0.000 0.000 1.216 82 P CA -0.225 62.879 63.100 0.006 0.000 0.776 82 P CB 0.885 32.592 31.700 0.011 0.000 0.881 83 V N 3.124 123.037 119.914 -0.003 0.000 2.406 83 V HA 0.184 4.304 4.120 0.000 0.000 0.272 83 V C 0.975 177.061 176.094 -0.012 0.000 1.043 83 V CA -0.379 61.911 62.300 -0.016 0.000 0.915 83 V CB 0.580 32.388 31.823 -0.024 0.000 0.988 83 V HN 0.741 nan 8.190 nan 0.000 0.466 84 T N 2.805 117.348 114.554 -0.019 0.000 2.856 84 T HA 0.165 4.515 4.350 0.000 0.000 0.306 84 T C 1.144 175.827 174.700 -0.029 0.000 1.062 84 T CA -0.397 61.697 62.100 -0.010 0.000 1.083 84 T CB 0.824 69.688 68.868 -0.007 0.000 0.984 84 T HN 0.378 nan 8.240 nan 0.000 0.542 85 L N 1.781 123.012 121.223 0.014 0.000 2.051 85 L HA -0.020 4.320 4.340 0.000 0.000 0.214 85 L C 2.055 178.883 176.870 -0.071 0.000 1.076 85 L CA 1.907 56.771 54.840 0.039 0.000 0.758 85 L CB -1.601 40.571 42.059 0.189 0.000 0.890 85 L HN 0.835 nan 8.230 nan 0.000 0.433 86 F N 0.182 119.857 119.950 -0.459 0.000 2.095 86 F HA -0.247 4.280 4.527 0.000 0.000 0.298 86 F C 2.332 177.919 175.800 -0.354 0.000 1.104 86 F CA 2.327 59.839 58.000 -0.812 0.000 1.232 86 F CB -1.114 37.184 39.000 -1.169 0.000 0.987 86 F HN 0.122 nan 8.300 nan 0.000 0.475 87 T N 1.308 115.551 114.554 -0.518 0.000 2.684 87 T HA -0.206 4.144 4.350 0.000 0.000 0.267 87 T C 2.064 176.564 174.700 -0.334 0.000 1.036 87 T CA 1.848 63.666 62.100 -0.469 0.000 1.148 87 T CB -0.313 68.422 68.868 -0.220 0.000 0.863 87 T HN 0.290 nan 8.240 nan 0.000 0.436 88 R N 0.130 120.508 120.500 -0.203 0.000 2.127 88 R HA -0.062 4.278 4.340 0.000 0.000 0.238 88 R C 2.721 178.943 176.300 -0.132 0.000 1.134 88 R CA 1.314 57.339 56.100 -0.126 0.000 0.975 88 R CB -0.824 29.439 30.300 -0.063 0.000 0.865 88 R HN 0.407 nan 8.270 nan 0.000 0.447 89 C N 0.009 119.212 119.300 -0.162 0.000 2.466 89 C HA 0.034 4.494 4.460 0.000 0.000 0.278 89 C C 2.964 177.860 174.990 -0.157 0.000 1.288 89 C CA 0.563 59.519 59.018 -0.103 0.000 1.722 89 C CB -0.848 26.906 27.740 0.023 0.000 2.017 89 C HN 0.577 nan 8.230 nan 0.000 0.488 90 A N 0.889 123.493 122.820 -0.359 0.000 1.883 90 A HA -0.232 4.088 4.320 0.000 0.000 0.217 90 A C 1.976 179.460 177.584 -0.167 0.000 1.186 90 A CA 1.811 53.644 52.037 -0.340 0.000 0.624 90 A CB -0.631 17.999 19.000 -0.616 0.000 0.822 90 A HN 0.714 nan 8.150 nan 0.000 0.444 91 E N -0.235 119.869 120.200 -0.161 0.000 2.204 91 E HA -0.128 4.222 4.350 0.000 0.000 0.195 91 E C 1.902 178.493 176.600 -0.016 0.000 0.990 91 E CA 0.787 57.140 56.400 -0.078 0.000 0.821 91 E CB -0.266 29.386 29.700 -0.080 0.000 0.750 91 E HN 0.628 nan 8.360 nan 0.000 0.477 92 L N 0.327 121.542 121.223 -0.012 0.000 1.994 92 L HA -0.187 4.153 4.340 0.000 0.000 0.208 92 L C 2.453 179.383 176.870 0.101 0.000 1.071 92 L CA 0.973 55.837 54.840 0.040 0.000 0.745 92 L CB -0.418 41.649 42.059 0.013 0.000 0.892 92 L HN 0.082 nan 8.230 nan 0.000 0.431 93 V N -0.013 119.970 119.914 0.115 0.000 2.307 93 V HA -0.263 3.857 4.120 0.000 0.000 0.245 93 V C 2.767 179.015 176.094 0.256 0.000 1.045 93 V CA 1.661 64.090 62.300 0.215 0.000 1.024 93 V CB -0.937 31.022 31.823 0.226 0.000 0.651 93 V HN 0.480 nan 8.190 nan 0.000 0.449 94 A N 0.351 123.257 122.820 0.144 0.000 1.927 94 A HA -0.272 4.048 4.320 0.000 0.000 0.220 94 A C 2.466 180.156 177.584 0.178 0.000 1.185 94 A CA 2.562 54.684 52.037 0.141 0.000 0.639 94 A CB -1.003 18.013 19.000 0.026 0.000 0.820 94 A HN 0.643 nan 8.150 nan 0.000 0.451 95 A N -1.100 121.795 122.820 0.125 0.000 1.958 95 A HA -0.263 4.057 4.320 0.000 0.000 0.221 95 A C 2.298 179.967 177.584 0.141 0.000 1.178 95 A CA 1.979 54.077 52.037 0.102 0.000 0.642 95 A CB -1.379 17.665 19.000 0.073 0.000 0.816 95 A HN 0.676 nan 8.150 nan 0.000 0.453 96 C N -2.701 116.723 119.300 0.206 0.000 2.450 96 C HA 0.012 4.472 4.460 0.000 0.000 0.279 96 C C 2.436 177.515 174.990 0.148 0.000 1.335 96 C CA 0.712 59.878 59.018 0.247 0.000 1.749 96 C CB -1.588 26.270 27.740 0.197 0.000 1.963 96 C HN 0.701 nan 8.230 nan 0.000 0.501 97 Y N 1.064 121.453 120.300 0.150 0.000 2.201 97 Y HA -0.117 4.433 4.550 0.000 0.000 0.292 97 Y C 2.811 178.762 175.900 0.085 0.000 1.119 97 Y CA 1.829 59.996 58.100 0.113 0.000 1.127 97 Y CB -1.150 37.344 38.460 0.057 0.000 1.019 97 Y HN 0.160 nan 8.280 nan 0.000 0.514 98 T N -1.192 113.485 114.554 0.206 0.000 2.680 98 T HA -0.336 4.014 4.350 0.000 0.000 0.268 98 T C 1.509 176.228 174.700 0.032 0.000 1.033 98 T CA 2.404 64.562 62.100 0.097 0.000 1.152 98 T CB -0.476 68.435 68.868 0.072 0.000 0.859 98 T HN 0.494 nan 8.240 nan 0.000 0.452 99 H N -1.878 117.138 119.070 -0.090 0.000 2.476 99 H HA 0.134 4.690 4.556 0.000 0.000 0.292 99 H C 1.085 176.215 175.328 -0.329 0.000 1.019 99 H CA 0.625 56.481 56.048 -0.319 0.000 1.330 99 H CB 0.353 29.747 29.762 -0.613 0.000 1.451 99 H HN 0.301 nan 8.280 nan 0.000 0.535 100 W N -0.054 121.285 121.300 0.064 0.000 2.518 100 W HA 0.382 5.042 4.660 0.000 0.000 0.352 100 W C 0.979 177.470 176.519 -0.046 0.000 0.952 100 W CA 0.513 57.859 57.345 0.000 0.000 1.624 100 W CB 0.180 29.670 29.460 0.051 0.000 1.135 100 W HN 0.431 nan 8.180 nan 0.000 0.540 101 G N 2.882 111.769 108.800 0.145 0.000 2.244 101 G HA2 -0.327 3.633 3.960 0.000 0.000 0.274 101 G HA3 -0.327 3.633 3.960 0.000 0.000 0.274 101 G C 0.398 175.282 174.900 -0.026 0.000 1.002 101 G CA 1.280 46.447 45.100 0.112 0.000 0.740 101 G HN 0.377 nan 8.290 nan 0.000 0.516 102 R N -2.604 117.724 120.500 -0.287 0.000 2.747 102 R HA 0.705 5.045 4.340 0.000 0.000 0.272 102 R C -1.529 174.328 176.300 -0.738 0.000 1.032 102 R CA -0.442 55.274 56.100 -0.640 0.000 0.896 102 R CB 0.967 31.157 30.300 -0.183 0.000 1.253 102 R HN 0.715 nan 8.270 nan 0.000 0.461 103 C N 1.291 120.262 119.300 -0.548 0.000 2.887 103 C HA 0.390 4.850 4.460 0.000 0.000 0.379 103 C C -0.234 174.795 174.990 0.065 0.000 1.064 103 C CA -0.390 58.536 59.018 -0.153 0.000 1.282 103 C CB 0.844 28.534 27.740 -0.083 0.000 1.749 103 C HN 0.940 nan 8.230 nan 0.000 0.489 104 D N 2.308 122.828 120.400 0.199 0.000 2.379 104 D HA 0.135 4.775 4.640 0.000 0.000 0.218 104 D C 0.267 176.912 176.300 0.576 0.000 1.006 104 D CA 0.842 55.016 54.000 0.289 0.000 0.893 104 D CB 0.989 41.829 40.800 0.066 0.000 1.019 104 D HN 0.380 nan 8.370 nan 0.000 0.503 105 V N 1.848 122.014 119.914 0.419 0.000 2.604 105 V HA 0.380 4.500 4.120 0.000 0.000 0.305 105 V C -0.931 175.260 176.094 0.162 0.000 1.043 105 V CA -0.865 61.552 62.300 0.196 0.000 0.888 105 V CB 2.704 34.451 31.823 -0.126 0.000 0.995 105 V HN -0.013 nan 8.190 nan 0.000 0.429 106 L N 6.047 127.222 121.223 -0.080 0.000 2.409 106 L HA 0.773 5.113 4.340 0.000 0.000 0.272 106 L C -1.024 175.763 176.870 -0.138 0.000 0.980 106 L CA -0.124 54.641 54.840 -0.126 0.000 0.826 106 L CB 2.039 43.878 42.059 -0.366 0.000 1.268 106 L HN 0.402 nan 8.230 nan 0.000 0.407 107 V N 4.918 124.793 119.914 -0.066 0.000 2.357 107 V HA 0.483 4.603 4.120 0.000 0.000 0.284 107 V C -0.283 175.796 176.094 -0.026 0.000 1.018 107 V CA -0.656 61.613 62.300 -0.052 0.000 0.841 107 V CB 1.385 33.187 31.823 -0.034 0.000 0.991 107 V HN 0.732 nan 8.190 nan 0.000 0.437 108 N N 3.988 122.668 118.700 -0.034 0.000 2.602 108 N HA 0.156 4.896 4.740 0.000 0.000 0.238 108 N C 0.633 176.151 175.510 0.012 0.000 1.084 108 N CA 0.085 53.127 53.050 -0.013 0.000 0.952 108 N CB 0.946 39.420 38.487 -0.023 0.000 1.244 108 N HN 0.801 nan 8.380 nan 0.000 0.512 109 N N 1.188 119.911 118.700 0.039 0.000 2.460 109 N HA 0.085 4.825 4.740 0.000 0.000 0.193 109 N C 0.205 175.769 175.510 0.089 0.000 1.080 109 N CA -0.184 52.901 53.050 0.058 0.000 0.869 109 N CB 0.324 38.849 38.487 0.063 0.000 1.201 109 N HN 0.373 nan 8.380 nan 0.000 0.457 110 A N 0.369 123.260 122.820 0.119 0.000 2.540 110 A HA 0.421 4.741 4.320 0.000 0.000 0.239 110 A C -0.001 177.666 177.584 0.138 0.000 1.061 110 A CA 0.492 52.626 52.037 0.162 0.000 0.758 110 A CB -0.111 19.022 19.000 0.222 0.000 0.991 110 A HN 0.341 nan 8.150 nan 0.000 0.502 111 S N 1.497 117.296 115.700 0.164 0.000 2.582 111 S HA 0.481 4.951 4.470 0.000 0.000 0.296 111 S C -0.445 174.288 174.600 0.221 0.000 1.118 111 S CA -0.052 58.252 58.200 0.174 0.000 0.947 111 S CB 0.337 63.639 63.200 0.170 0.000 1.131 111 S HN 1.837 nan 8.310 nan 0.000 0.453 112 S N 3.396 119.230 115.700 0.223 0.000 2.610 112 S HA 0.835 5.305 4.470 0.000 0.000 0.273 112 S C -0.627 174.126 174.600 0.256 0.000 1.274 112 S CA -0.599 57.761 58.200 0.267 0.000 1.023 112 S CB 0.959 64.345 63.200 0.310 0.000 0.962 112 S HN 1.391 nan 8.310 nan 0.000 0.523 113 F N 2.660 122.648 119.950 0.063 0.000 2.991 113 F HA 0.553 5.080 4.527 0.000 0.000 0.355 113 F C -1.841 174.035 175.800 0.125 0.000 1.262 113 F CA -0.656 57.305 58.000 -0.066 0.000 1.127 113 F CB 0.641 39.547 39.000 -0.156 0.000 1.447 113 F HN 0.846 nan 8.300 nan 0.000 0.584 114 Y N 3.296 123.387 120.300 -0.348 0.000 2.662 114 Y HA 0.730 5.280 4.550 0.000 0.000 0.334 114 Y C -3.325 172.161 175.900 -0.690 0.000 1.185 114 Y CA -3.010 54.835 58.100 -0.425 0.000 1.074 114 Y CB 0.356 38.702 38.460 -0.191 0.000 1.330 114 Y HN 0.258 nan 8.280 nan 0.000 0.458 115 P HA 0.231 nan 4.420 nan 0.000 0.268 115 P C -0.353 176.728 177.300 -0.364 0.000 1.205 115 P CA -0.021 62.505 63.100 -0.956 0.000 0.771 115 P CB 0.721 32.010 31.700 -0.686 0.000 0.858 116 T N -0.392 113.983 114.554 -0.299 0.000 3.317 116 T HA 0.424 4.774 4.350 0.000 0.000 0.361 116 T C -2.724 171.924 174.700 -0.087 0.000 1.499 116 T CA -2.255 59.772 62.100 -0.122 0.000 1.529 116 T CB -0.258 68.563 68.868 -0.080 0.000 0.997 116 T HN 0.082 nan 8.240 nan 0.000 0.624 117 P HA 0.257 nan 4.420 nan 0.000 0.269 117 P C 0.617 177.906 177.300 -0.019 0.000 1.209 117 P CA -0.526 62.544 63.100 -0.050 0.000 0.776 117 P CB 0.770 32.441 31.700 -0.048 0.000 0.876 118 L N 1.309 122.529 121.223 -0.005 0.000 2.554 118 L HA 0.139 4.479 4.340 0.000 0.000 0.226 118 L C 0.541 177.413 176.870 0.004 0.000 1.137 118 L CA 0.617 55.460 54.840 0.004 0.000 0.863 118 L CB -0.337 41.729 42.059 0.012 0.000 0.985 118 L HN 0.262 nan 8.230 nan 0.000 0.451 119 L N 0.553 121.776 121.223 -0.000 0.000 2.438 119 L HA 0.398 4.738 4.340 0.000 0.000 0.270 119 L C 0.169 177.037 176.870 -0.002 0.000 0.972 119 L CA -0.823 54.018 54.840 0.001 0.000 0.831 119 L CB 1.836 43.898 42.059 0.005 0.000 1.273 119 L HN 0.150 nan 8.230 nan 0.000 0.405 132 D N 0.281 120.683 120.400 0.002 0.000 2.095 132 D HA -0.128 4.512 4.640 0.000 0.000 0.192 132 D C 2.068 178.374 176.300 0.011 0.000 0.990 132 D CA 1.432 55.435 54.000 0.004 0.000 0.836 132 D CB 0.177 40.979 40.800 0.003 0.000 0.979 132 D HN 0.352 nan 8.370 nan 0.000 0.447 133 R N -0.335 120.173 120.500 0.013 0.000 2.275 133 R HA 0.084 4.424 4.340 0.000 0.000 0.199 133 R C 2.007 178.321 176.300 0.024 0.000 0.989 133 R CA 0.222 56.333 56.100 0.019 0.000 1.016 133 R CB 0.105 30.415 30.300 0.017 0.000 0.918 133 R HN 0.325 nan 8.270 nan 0.000 0.473 134 E N 0.990 121.204 120.200 0.022 0.000 2.107 134 E HA -0.072 4.278 4.350 0.000 0.000 0.191 134 E C 1.932 178.553 176.600 0.034 0.000 0.982 134 E CA 0.912 57.328 56.400 0.027 0.000 0.809 134 E CB 0.083 29.796 29.700 0.021 0.000 0.756 134 E HN 0.266 nan 8.360 nan 0.000 0.459 135 A N 1.515 124.350 122.820 0.026 0.000 1.873 135 A HA -0.227 4.093 4.320 0.000 0.000 0.218 135 A C 2.211 179.830 177.584 0.057 0.000 1.193 135 A CA 1.788 53.843 52.037 0.030 0.000 0.629 135 A CB -0.485 18.521 19.000 0.011 0.000 0.826 135 A HN 0.173 nan 8.150 nan 0.000 0.447 136 M N -1.268 118.362 119.600 0.050 0.000 2.117 136 M HA -0.140 4.340 4.480 0.000 0.000 0.262 136 M C 2.065 178.410 176.300 0.075 0.000 1.065 136 M CA 2.024 57.361 55.300 0.062 0.000 1.114 136 M CB -1.092 31.536 32.600 0.046 0.000 1.361 136 M HN 0.599 nan 8.290 nan 0.000 0.408 137 E N 0.143 120.382 120.200 0.064 0.000 2.051 137 E HA -0.145 4.205 4.350 0.000 0.000 0.192 137 E C 1.871 178.526 176.600 0.092 0.000 0.991 137 E CA 2.384 58.827 56.400 0.071 0.000 0.799 137 E CB -0.145 29.588 29.700 0.055 0.000 0.748 137 E HN 0.587 nan 8.360 nan 0.000 0.449 138 T N -2.063 112.545 114.554 0.090 0.000 2.904 138 T HA 0.059 4.409 4.350 0.000 0.000 0.267 138 T C 1.984 176.777 174.700 0.156 0.000 1.059 138 T CA 1.060 63.225 62.100 0.108 0.000 1.137 138 T CB -0.371 68.550 68.868 0.087 0.000 0.879 138 T HN 0.173 nan 8.240 nan 0.000 0.467 139 A N 1.676 124.599 122.820 0.172 0.000 1.902 139 A HA -0.016 4.304 4.320 0.000 0.000 0.217 139 A C 2.621 180.302 177.584 0.163 0.000 1.181 139 A CA 2.124 54.310 52.037 0.248 0.000 0.623 139 A CB -1.525 17.626 19.000 0.251 0.000 0.818 139 A HN 0.535 nan 8.150 nan 0.000 0.443 140 T N 0.344 114.992 114.554 0.156 0.000 2.622 140 T HA -0.070 4.280 4.350 0.000 0.000 0.266 140 T C 2.277 177.137 174.700 0.268 0.000 1.047 140 T CA 1.916 64.148 62.100 0.221 0.000 1.159 140 T CB -0.591 68.403 68.868 0.211 0.000 0.863 140 T HN 0.615 nan 8.240 nan 0.000 0.422 141 A N 1.301 124.238 122.820 0.195 0.000 1.917 141 A HA -0.209 4.111 4.320 0.000 0.000 0.219 141 A C 2.088 179.775 177.584 0.171 0.000 1.182 141 A CA 2.404 54.546 52.037 0.175 0.000 0.633 141 A CB -0.869 18.208 19.000 0.129 0.000 0.819 141 A HN 0.596 nan 8.150 nan 0.000 0.448 142 D N -0.670 119.829 120.400 0.165 0.000 2.110 142 D HA -0.046 4.594 4.640 0.000 0.000 0.202 142 D C 1.888 178.258 176.300 0.116 0.000 0.975 142 D CA 1.142 55.240 54.000 0.163 0.000 0.839 142 D CB -0.172 40.774 40.800 0.244 0.000 0.996 142 D HN 0.390 nan 8.370 nan 0.000 0.464 143 L N -0.672 120.571 121.223 0.032 0.000 2.005 143 L HA -0.092 4.248 4.340 0.000 0.000 0.207 143 L C 2.307 179.118 176.870 -0.097 0.000 1.072 143 L CA 0.801 55.575 54.840 -0.110 0.000 0.744 143 L CB -0.530 41.346 42.059 -0.305 0.000 0.895 143 L HN 0.073 nan 8.230 nan 0.000 0.433 144 F N 0.378 120.334 119.950 0.010 0.000 2.234 144 F HA -0.094 4.433 4.527 0.000 0.000 0.299 144 F C 2.399 178.204 175.800 0.010 0.000 1.087 144 F CA 1.220 59.217 58.000 -0.004 0.000 1.340 144 F CB -1.173 37.822 39.000 -0.010 0.000 1.031 144 F HN 0.005 nan 8.300 nan 0.000 0.500 145 G N -0.409 108.523 108.800 0.219 0.000 2.484 145 G HA2 -0.285 3.675 3.960 0.000 0.000 0.215 145 G HA3 -0.285 3.675 3.960 0.000 0.000 0.215 145 G C 1.842 176.815 174.900 0.121 0.000 1.219 145 G CA 1.343 46.540 45.100 0.162 0.000 0.791 145 G HN 0.430 nan 8.290 nan 0.000 0.550 146 S N 0.821 116.582 115.700 0.102 0.000 2.368 146 S HA -0.099 4.371 4.470 0.000 0.000 0.224 146 S C 2.034 176.679 174.600 0.074 0.000 1.029 146 S CA 1.435 59.688 58.200 0.088 0.000 0.988 146 S CB -0.418 62.847 63.200 0.108 0.000 0.838 146 S HN 0.359 nan 8.310 nan 0.000 0.462 147 N N 1.618 120.354 118.700 0.059 0.000 2.409 147 N HA 0.223 4.963 4.740 0.000 0.000 0.179 147 N C 1.391 176.916 175.510 0.026 0.000 1.032 147 N CA 1.226 54.290 53.050 0.022 0.000 0.898 147 N CB 0.028 38.486 38.487 -0.048 0.000 0.971 147 N HN 0.667 nan 8.380 nan 0.000 0.441 148 A N -0.167 122.694 122.820 0.067 0.000 1.703 148 A HA 0.197 4.517 4.320 0.000 0.000 0.211 148 A C 1.558 179.164 177.584 0.037 0.000 1.773 148 A CA -0.114 51.963 52.037 0.066 0.000 1.186 148 A CB 0.040 19.126 19.000 0.143 0.000 1.117 148 A HN -0.041 nan 8.150 nan 0.000 0.501 149 I N 1.400 121.994 120.570 0.041 0.000 2.286 149 I HA -0.059 4.111 4.170 0.000 0.000 0.245 149 I C 2.835 178.948 176.117 -0.007 0.000 1.104 149 I CA 1.575 62.839 61.300 -0.061 0.000 1.397 149 I CB -1.665 36.326 38.000 -0.015 0.000 1.072 149 I HN 0.355 nan 8.210 nan 0.000 0.417 150 A N 1.485 124.373 122.820 0.113 0.000 1.898 150 A HA -0.083 4.237 4.320 0.000 0.000 0.216 150 A C 0.303 177.959 177.584 0.120 0.000 1.181 150 A CA 1.440 53.581 52.037 0.173 0.000 0.620 150 A CB -1.977 17.091 19.000 0.113 0.000 0.819 150 A HN 0.261 nan 8.150 nan 0.000 0.442 151 P HA -0.239 nan 4.420 nan 0.000 0.216 151 P C 1.513 178.845 177.300 0.054 0.000 1.157 151 P CA 1.625 64.750 63.100 0.041 0.000 0.880 151 P CB -0.217 31.500 31.700 0.028 0.000 0.791 152 Y N -0.793 119.452 120.300 -0.091 0.000 2.145 152 Y HA -0.225 4.325 4.550 0.000 0.000 0.286 152 Y C 1.968 177.865 175.900 -0.005 0.000 1.145 152 Y CA 1.587 59.605 58.100 -0.137 0.000 1.148 152 Y CB -1.060 37.206 38.460 -0.322 0.000 0.981 152 Y HN -0.177 nan 8.280 nan 0.000 0.507 153 F N -0.157 119.797 119.950 0.007 0.000 2.234 153 F HA -0.135 4.392 4.527 0.000 0.000 0.299 153 F C 2.184 178.008 175.800 0.040 0.000 1.087 153 F CA 0.988 59.014 58.000 0.043 0.000 1.340 153 F CB -1.022 38.159 39.000 0.302 0.000 1.031 153 F HN 0.094 nan 8.300 nan 0.000 0.500 154 L N -0.459 120.877 121.223 0.188 0.000 2.005 154 L HA -0.217 4.123 4.340 0.000 0.000 0.207 154 L C 2.459 179.394 176.870 0.108 0.000 1.072 154 L CA 1.164 56.076 54.840 0.120 0.000 0.744 154 L CB -0.667 41.427 42.059 0.059 0.000 0.895 154 L HN 0.048 nan 8.230 nan 0.000 0.433 155 I N 0.003 120.583 120.570 0.018 0.000 2.194 155 I HA -0.366 3.804 4.170 0.000 0.000 0.246 155 I C 2.659 178.816 176.117 0.066 0.000 1.093 155 I CA 1.541 62.833 61.300 -0.013 0.000 1.355 155 I CB -0.461 37.496 38.000 -0.072 0.000 1.046 155 I HN 0.308 nan 8.210 nan 0.000 0.413 156 K N 1.375 121.766 120.400 -0.015 0.000 2.020 156 K HA -0.220 4.100 4.320 0.000 0.000 0.212 156 K C 2.221 179.002 176.600 0.300 0.000 1.050 156 K CA 1.891 58.236 56.287 0.096 0.000 0.929 156 K CB -0.187 32.313 32.500 -0.000 0.000 0.714 156 K HN 0.294 nan 8.250 nan 0.000 0.443 157 A N 0.311 123.281 122.820 0.251 0.000 1.902 157 A HA -0.154 4.166 4.320 0.000 0.000 0.217 157 A C 2.078 179.792 177.584 0.217 0.000 1.181 157 A CA 1.464 53.609 52.037 0.180 0.000 0.623 157 A CB -0.888 18.157 19.000 0.075 0.000 0.818 157 A HN 0.534 nan 8.150 nan 0.000 0.443 158 F N 0.833 120.837 119.950 0.091 0.000 2.171 158 F HA -0.079 4.448 4.527 0.000 0.000 0.300 158 F C 2.413 178.237 175.800 0.040 0.000 1.090 158 F CA 1.192 59.251 58.000 0.098 0.000 1.293 158 F CB -0.179 38.871 39.000 0.082 0.000 1.013 158 F HN 0.250 nan 8.300 nan 0.000 0.486 159 A N -0.765 122.237 122.820 0.304 0.000 1.874 159 A HA -0.125 4.195 4.320 0.000 0.000 0.214 159 A C 2.156 179.739 177.584 -0.001 0.000 1.189 159 A CA 1.328 53.439 52.037 0.123 0.000 0.615 159 A CB -1.234 17.817 19.000 0.085 0.000 0.830 159 A HN 0.532 nan 8.150 nan 0.000 0.443 160 H N -0.466 118.598 119.070 -0.010 0.000 2.387 160 H HA -0.090 4.466 4.556 0.000 0.000 0.299 160 H C 2.138 177.401 175.328 -0.110 0.000 1.099 160 H CA 1.618 57.642 56.048 -0.041 0.000 1.315 160 H CB 0.113 29.871 29.762 -0.008 0.000 1.380 160 H HN 0.238 nan 8.280 nan 0.000 0.513 161 R N 0.410 120.885 120.500 -0.043 0.000 2.115 161 R HA -0.041 4.299 4.340 0.000 0.000 0.226 161 R C 2.453 178.620 176.300 -0.222 0.000 1.100 161 R CA 0.381 56.331 56.100 -0.249 0.000 0.980 161 R CB -0.707 29.328 30.300 -0.441 0.000 0.875 161 R HN 0.189 nan 8.270 nan 0.000 0.445 162 V N 0.998 120.777 119.914 -0.225 0.000 2.323 162 V HA -0.112 4.008 4.120 0.000 0.000 0.244 162 V C 2.510 178.515 176.094 -0.148 0.000 1.041 162 V CA 1.607 63.752 62.300 -0.258 0.000 1.025 162 V CB -0.888 30.587 31.823 -0.580 0.000 0.656 162 V HN 0.245 nan 8.190 nan 0.000 0.451 163 A N 0.889 123.628 122.820 -0.135 0.000 1.948 163 A HA -0.158 4.162 4.320 0.000 0.000 0.220 163 A C 2.316 179.866 177.584 -0.056 0.000 1.177 163 A CA 2.069 54.050 52.037 -0.095 0.000 0.636 163 A CB -1.172 17.753 19.000 -0.125 0.000 0.815 163 A HN 0.563 nan 8.150 nan 0.000 0.449 164 G N -1.452 107.314 108.800 -0.057 0.000 2.598 164 G HA2 0.185 4.145 3.960 0.000 0.000 0.215 164 G HA3 0.185 4.145 3.960 0.000 0.000 0.215 164 G C 0.579 175.469 174.900 -0.016 0.000 1.131 164 G CA 0.941 46.018 45.100 -0.038 0.000 0.785 164 G HN 0.413 nan 8.290 nan 0.000 0.539 165 T N 2.947 117.502 114.554 0.002 0.000 2.749 165 T HA 0.405 4.755 4.350 0.000 0.000 0.295 165 T C -2.476 172.285 174.700 0.101 0.000 0.936 165 T CA -1.031 61.114 62.100 0.075 0.000 1.060 165 T CB 1.851 70.798 68.868 0.133 0.000 0.904 165 T HN -0.086 nan 8.240 nan 0.000 0.500 166 P HA 0.139 nan 4.420 nan 0.000 0.265 166 P C 0.528 177.887 177.300 0.098 0.000 1.193 166 P CA -0.172 63.009 63.100 0.136 0.000 0.765 166 P CB 0.385 32.220 31.700 0.224 0.000 0.823 167 A N 4.467 127.310 122.820 0.040 0.000 2.139 167 A HA -0.225 4.095 4.320 0.000 0.000 0.221 167 A C 1.502 179.072 177.584 -0.023 0.000 1.159 167 A CA 1.478 53.531 52.037 0.026 0.000 0.662 167 A CB -0.841 18.167 19.000 0.013 0.000 0.796 167 A HN 0.522 nan 8.150 nan 0.000 0.463 168 K N -1.408 118.911 120.400 -0.135 0.000 2.444 168 K HA 0.077 4.397 4.320 0.000 0.000 0.193 168 K C 0.236 176.539 176.600 -0.495 0.000 1.024 168 K CA 0.674 56.774 56.287 -0.311 0.000 1.077 168 K CB 0.011 32.296 32.500 -0.358 0.000 0.833 168 K HN 0.772 nan 8.250 nan 0.000 0.517 169 H N -0.841 118.258 119.070 0.048 0.000 3.233 169 H HA 0.203 4.759 4.556 0.000 0.000 0.263 169 H C -0.070 175.302 175.328 0.074 0.000 1.168 169 H CA -0.481 55.598 56.048 0.053 0.000 1.159 169 H CB 0.701 30.498 29.762 0.059 0.000 1.593 169 H HN -0.127 nan 8.280 nan 0.000 0.580 170 R N 1.307 121.905 120.500 0.163 0.000 2.643 170 R HA 0.200 4.540 4.340 0.000 0.000 0.270 170 R C 0.813 177.170 176.300 0.096 0.000 1.061 170 R CA 0.165 56.397 56.100 0.219 0.000 1.107 170 R CB 0.599 31.051 30.300 0.253 0.000 0.999 170 R HN 0.286 nan 8.270 nan 0.000 0.460 171 G N -0.258 108.517 108.800 -0.041 0.000 2.683 171 G HA2 0.032 3.992 3.960 0.000 0.000 0.260 171 G HA3 0.032 3.992 3.960 0.000 0.000 0.260 171 G C 0.640 175.382 174.900 -0.265 0.000 1.238 171 G CA 0.021 44.927 45.100 -0.323 0.000 0.934 171 G HN 0.685 nan 8.290 nan 0.000 0.534 172 T N -3.491 110.915 114.554 -0.246 0.000 3.043 172 T HA 0.207 4.557 4.350 0.000 0.000 0.272 172 T C 0.576 175.219 174.700 -0.095 0.000 0.990 172 T CA -0.177 61.858 62.100 -0.108 0.000 0.897 172 T CB 0.276 69.104 68.868 -0.066 0.000 1.111 172 T HN 0.384 nan 8.240 nan 0.000 0.529 173 N N 0.622 119.212 118.700 -0.184 0.000 2.636 173 N HA 0.229 4.969 4.740 0.000 0.000 0.287 173 N C -1.621 173.879 175.510 -0.017 0.000 1.817 173 N CA -0.620 52.393 53.050 -0.062 0.000 0.842 173 N CB -0.077 38.388 38.487 -0.038 0.000 1.353 173 N HN 0.252 nan 8.380 nan 0.000 0.500 174 Y N 0.527 120.904 120.300 0.127 0.000 2.632 174 Y HA 0.236 4.786 4.550 0.000 0.000 0.329 174 Y C 1.026 177.025 175.900 0.165 0.000 1.174 174 Y CA 0.459 58.688 58.100 0.216 0.000 1.469 174 Y CB 0.666 39.278 38.460 0.253 0.000 1.242 174 Y HN 0.078 nan 8.280 nan 0.000 0.540 175 S N 4.586 120.477 115.700 0.318 0.000 2.575 175 S HA 0.720 5.190 4.470 0.000 0.000 0.278 175 S C -1.158 173.416 174.600 -0.043 0.000 1.139 175 S CA -0.655 57.605 58.200 0.099 0.000 0.954 175 S CB 0.444 63.669 63.200 0.041 0.000 1.054 175 S HN 0.528 nan 8.310 nan 0.000 0.483 176 I N 5.063 125.557 120.570 -0.127 0.000 2.436 176 I HA 0.513 4.683 4.170 0.000 0.000 0.289 176 I C -0.884 175.155 176.117 -0.131 0.000 1.010 176 I CA -0.769 60.392 61.300 -0.231 0.000 1.098 176 I CB 1.733 39.529 38.000 -0.340 0.000 1.266 176 I HN 0.473 nan 8.210 nan 0.000 0.434 177 I N 5.493 125.994 120.570 -0.115 0.000 2.433 177 I HA 0.375 4.545 4.170 0.000 0.000 0.292 177 I C -0.591 175.490 176.117 -0.060 0.000 1.001 177 I CA -0.642 60.616 61.300 -0.069 0.000 1.119 177 I CB 1.702 39.671 38.000 -0.051 0.000 1.289 177 I HN 0.508 nan 8.210 nan 0.000 0.438 178 N N 6.900 125.574 118.700 -0.043 0.000 2.372 178 N HA 0.433 5.173 4.740 0.000 0.000 0.291 178 N C -0.562 174.937 175.510 -0.018 0.000 1.024 178 N CA -0.641 52.390 53.050 -0.032 0.000 0.873 178 N CB 2.108 40.576 38.487 -0.032 0.000 1.206 178 N HN 0.365 nan 8.380 nan 0.000 0.486 179 M N 2.484 122.079 119.600 -0.008 0.000 2.077 179 M HA 0.229 4.709 4.480 0.000 0.000 0.348 179 M C 0.686 176.983 176.300 -0.004 0.000 1.252 179 M CA -0.586 54.714 55.300 0.001 0.000 1.096 179 M CB 0.207 32.816 32.600 0.014 0.000 1.568 179 M HN 0.359 nan 8.290 nan 0.000 0.456 180 V N -0.142 119.765 119.914 -0.011 0.000 5.548 180 V HA 0.729 4.849 4.120 0.000 0.000 0.276 180 V C -0.545 175.541 176.094 -0.012 0.000 1.512 180 V CA -0.509 61.774 62.300 -0.028 0.000 0.718 180 V CB 1.647 33.449 31.823 -0.035 0.000 1.393 180 V HN 0.714 nan 8.190 nan 0.000 0.415 181 D N -1.342 119.047 120.400 -0.017 0.000 2.764 181 D HA 0.575 5.215 4.640 0.000 0.000 0.227 181 D C 0.520 176.818 176.300 -0.002 0.000 1.347 181 D CA 0.162 54.167 54.000 0.009 0.000 0.953 181 D CB 2.046 42.872 40.800 0.043 0.000 1.476 181 D HN 0.846 nan 8.370 nan 0.000 0.585 182 A N 3.817 126.638 122.820 0.002 0.000 2.024 182 A HA -0.139 4.181 4.320 0.000 0.000 0.220 182 A C 1.562 179.129 177.584 -0.029 0.000 1.164 182 A CA 1.130 53.162 52.037 -0.009 0.000 0.643 182 A CB -0.150 18.853 19.000 0.005 0.000 0.806 182 A HN 0.555 nan 8.150 nan 0.000 0.451 183 M N 0.245 119.832 119.600 -0.021 0.000 2.419 183 M HA 0.058 4.538 4.480 0.000 0.000 0.252 183 M C 1.364 177.644 176.300 -0.033 0.000 1.143 183 M CA 1.045 56.309 55.300 -0.059 0.000 0.985 183 M CB -0.986 31.584 32.600 -0.050 0.000 1.489 183 M HN 0.536 nan 8.290 nan 0.000 0.484 184 T N -2.819 111.727 114.554 -0.014 0.000 3.081 184 T HA 0.064 4.414 4.350 0.000 0.000 0.255 184 T C 1.351 176.041 174.700 -0.016 0.000 1.113 184 T CA 0.504 62.605 62.100 0.003 0.000 1.082 184 T CB -0.150 68.708 68.868 -0.015 0.000 0.939 184 T HN 0.166 nan 8.240 nan 0.000 0.506 185 N N 1.820 120.499 118.700 -0.034 0.000 2.512 185 N HA 0.039 4.779 4.740 0.000 0.000 0.183 185 N C 0.339 175.822 175.510 -0.045 0.000 1.073 185 N CA 0.523 53.550 53.050 -0.037 0.000 0.911 185 N CB -0.075 38.386 38.487 -0.042 0.000 0.964 185 N HN 0.602 nan 8.380 nan 0.000 0.447 186 Q N 0.342 120.106 119.800 -0.060 0.000 2.700 186 Q HA 0.335 4.675 4.340 0.000 0.000 0.249 186 Q C -2.553 173.420 176.000 -0.045 0.000 1.033 186 Q CA -1.705 54.054 55.803 -0.073 0.000 0.804 186 Q CB 1.607 30.262 28.738 -0.140 0.000 1.164 186 Q HN 0.096 nan 8.270 nan 0.000 0.500 187 P HA 0.024 nan 4.420 nan 0.000 0.275 187 P C -0.894 176.428 177.300 0.037 0.000 1.228 187 P CA -0.623 62.496 63.100 0.032 0.000 0.786 187 P CB 0.667 32.395 31.700 0.046 0.000 0.927 188 L N 3.565 124.825 121.223 0.062 0.000 2.331 188 L HA 0.245 4.585 4.340 0.000 0.000 0.278 188 L C -0.406 176.552 176.870 0.147 0.000 1.106 188 L CA -0.637 54.222 54.840 0.032 0.000 0.824 188 L CB 0.176 42.156 42.059 -0.132 0.000 1.142 188 L HN 0.203 nan 8.230 nan 0.000 0.443 189 L N 6.226 127.529 121.223 0.133 0.000 2.500 189 L HA 0.401 4.741 4.340 0.000 0.000 0.272 189 L C 1.108 178.097 176.870 0.199 0.000 1.149 189 L CA 1.354 56.275 54.840 0.135 0.000 0.897 189 L CB 0.226 42.337 42.059 0.088 0.000 1.178 189 L HN 0.874 nan 8.230 nan 0.000 0.473 190 G N 3.529 112.410 108.800 0.134 0.000 2.141 190 G HA2 -0.336 3.624 3.960 0.000 0.000 0.242 190 G HA3 -0.336 3.624 3.960 0.000 0.000 0.242 190 G C 0.166 175.030 174.900 -0.060 0.000 0.982 190 G CA 0.366 45.485 45.100 0.032 0.000 0.662 190 G HN 0.594 nan 8.290 nan 0.000 0.527 191 Y N 1.123 121.408 120.300 -0.025 0.000 2.781 191 Y HA 0.349 4.899 4.550 0.000 0.000 0.326 191 Y C 2.245 178.164 175.900 0.031 0.000 1.019 191 Y CA 0.461 58.540 58.100 -0.034 0.000 1.372 191 Y CB 0.194 38.622 38.460 -0.052 0.000 1.260 191 Y HN 0.184 nan 8.280 nan 0.000 0.546 192 T N 0.285 114.892 114.554 0.088 0.000 2.635 192 T HA -0.192 4.158 4.350 0.000 0.000 0.267 192 T C 2.046 176.743 174.700 -0.006 0.000 1.040 192 T CA 1.596 63.728 62.100 0.054 0.000 1.156 192 T CB -0.010 68.877 68.868 0.033 0.000 0.863 192 T HN 0.305 nan 8.240 nan 0.000 0.430 193 I N 0.347 120.871 120.570 -0.077 0.000 2.226 193 I HA -0.134 4.036 4.170 0.000 0.000 0.245 193 I C 2.253 178.126 176.117 -0.407 0.000 1.100 193 I CA 1.453 62.581 61.300 -0.288 0.000 1.374 193 I CB -1.118 36.706 38.000 -0.294 0.000 1.057 193 I HN 0.327 nan 8.210 nan 0.000 0.413 194 Y N 2.334 122.472 120.300 -0.270 0.000 2.128 194 Y HA -0.284 4.266 4.550 0.000 0.000 0.284 194 Y C 2.705 178.539 175.900 -0.109 0.000 1.154 194 Y CA 2.494 60.491 58.100 -0.172 0.000 1.149 194 Y CB -0.697 37.785 38.460 0.035 0.000 0.976 194 Y HN 0.062 nan 8.280 nan 0.000 0.505 195 T N 1.313 115.795 114.554 -0.120 0.000 2.777 195 T HA -0.199 4.151 4.350 0.000 0.000 0.266 195 T C 1.886 176.484 174.700 -0.170 0.000 1.040 195 T CA 2.011 64.020 62.100 -0.152 0.000 1.141 195 T CB -0.338 68.568 68.868 0.062 0.000 0.868 195 T HN 0.379 nan 8.240 nan 0.000 0.444 196 M N 1.108 120.637 119.600 -0.119 0.000 2.108 196 M HA -0.064 4.416 4.480 0.000 0.000 0.261 196 M C 2.837 179.117 176.300 -0.032 0.000 1.066 196 M CA 1.665 56.954 55.300 -0.019 0.000 1.107 196 M CB -0.552 32.133 32.600 0.141 0.000 1.356 196 M HN 0.308 nan 8.290 nan 0.000 0.406 197 A N 0.677 123.330 122.820 -0.279 0.000 1.851 197 A HA -0.186 4.134 4.320 0.000 0.000 0.216 197 A C 2.152 179.645 177.584 -0.152 0.000 1.195 197 A CA 1.638 53.564 52.037 -0.185 0.000 0.622 197 A CB -0.551 18.194 19.000 -0.424 0.000 0.831 197 A HN 0.285 nan 8.150 nan 0.000 0.444 198 K N -0.433 119.777 120.400 -0.316 0.000 2.077 198 K HA -0.201 4.119 4.320 0.000 0.000 0.213 198 K C 2.068 178.587 176.600 -0.135 0.000 1.051 198 K CA 1.564 57.697 56.287 -0.257 0.000 0.929 198 K CB -1.437 30.819 32.500 -0.406 0.000 0.715 198 K HN 0.522 nan 8.250 nan 0.000 0.451 199 G N 1.176 109.910 108.800 -0.111 0.000 2.446 199 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 199 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 199 G C 1.762 176.645 174.900 -0.028 0.000 1.168 199 G CA 1.722 46.791 45.100 -0.052 0.000 0.771 199 G HN 0.417 nan 8.290 nan 0.000 0.551 200 A N 0.379 123.200 122.820 0.001 0.000 1.917 200 A HA -0.072 4.248 4.320 0.000 0.000 0.219 200 A C 2.391 179.966 177.584 -0.016 0.000 1.182 200 A CA 1.914 53.953 52.037 0.004 0.000 0.633 200 A CB -0.512 18.525 19.000 0.063 0.000 0.819 200 A HN 0.480 nan 8.150 nan 0.000 0.448 201 L N -0.325 120.885 121.223 -0.023 0.000 2.141 201 L HA -0.114 4.226 4.340 0.000 0.000 0.209 201 L C 2.167 179.020 176.870 -0.028 0.000 1.094 201 L CA 2.031 56.856 54.840 -0.025 0.000 0.763 201 L CB -0.519 41.517 42.059 -0.037 0.000 0.908 201 L HN 0.355 nan 8.230 nan 0.000 0.437 202 E N -0.263 119.916 120.200 -0.036 0.000 2.110 202 E HA -0.137 4.213 4.350 0.000 0.000 0.193 202 E C 2.126 178.711 176.600 -0.026 0.000 0.988 202 E CA 1.153 57.534 56.400 -0.031 0.000 0.804 202 E CB -0.732 28.947 29.700 -0.035 0.000 0.745 202 E HN 0.608 nan 8.360 nan 0.000 0.458 203 G N 1.520 110.304 108.800 -0.027 0.000 2.404 203 G HA2 -0.227 3.733 3.960 0.000 0.000 0.215 203 G HA3 -0.227 3.733 3.960 0.000 0.000 0.215 203 G C 1.598 176.487 174.900 -0.019 0.000 1.174 203 G CA 0.705 45.788 45.100 -0.027 0.000 0.780 203 G HN 0.247 nan 8.290 nan 0.000 0.537 204 L N 1.196 122.411 121.223 -0.013 0.000 2.079 204 L HA -0.028 4.313 4.340 0.000 0.000 0.210 204 L C 2.816 179.690 176.870 0.005 0.000 1.081 204 L CA 2.501 57.348 54.840 0.013 0.000 0.752 204 L CB -1.047 41.029 42.059 0.029 0.000 0.896 204 L HN 0.188 nan 8.230 nan 0.000 0.433 205 T N -0.482 114.066 114.554 -0.011 0.000 2.708 205 T HA -0.167 4.183 4.350 0.000 0.000 0.266 205 T C 2.016 176.705 174.700 -0.018 0.000 1.037 205 T CA 1.690 63.778 62.100 -0.019 0.000 1.146 205 T CB -0.125 68.730 68.868 -0.023 0.000 0.865 205 T HN 0.362 nan 8.240 nan 0.000 0.435 206 R N 0.640 121.130 120.500 -0.017 0.000 2.061 206 R HA -0.024 4.316 4.340 0.000 0.000 0.230 206 R C 2.984 179.275 176.300 -0.014 0.000 1.140 206 R CA 1.477 57.566 56.100 -0.018 0.000 0.940 206 R CB -0.675 29.614 30.300 -0.019 0.000 0.839 206 R HN 0.263 nan 8.270 nan 0.000 0.429 207 S N 0.483 116.178 115.700 -0.008 0.000 2.365 207 S HA -0.191 4.279 4.470 0.000 0.000 0.225 207 S C 2.032 176.638 174.600 0.010 0.000 1.039 207 S CA 1.509 59.709 58.200 0.001 0.000 1.033 207 S CB -0.187 63.016 63.200 0.006 0.000 0.887 207 S HN 0.456 nan 8.310 nan 0.000 0.447 208 A N 0.648 123.476 122.820 0.014 0.000 2.067 208 A HA 0.346 4.666 4.320 0.000 0.000 0.219 208 A C 2.324 179.904 177.584 -0.005 0.000 1.158 208 A CA 1.580 53.624 52.037 0.011 0.000 0.661 208 A CB -0.971 18.032 19.000 0.005 0.000 0.801 208 A HN 0.744 nan 8.150 nan 0.000 0.452 209 A N -0.724 122.088 122.820 -0.014 0.000 1.930 209 A HA 0.147 4.467 4.320 0.000 0.000 0.215 209 A C 2.024 179.594 177.584 -0.023 0.000 1.176 209 A CA 1.337 53.360 52.037 -0.022 0.000 0.632 209 A CB -0.453 18.528 19.000 -0.031 0.000 0.819 209 A HN 0.487 nan 8.150 nan 0.000 0.445 210 L N 0.047 121.258 121.223 -0.019 0.000 1.994 210 L HA -0.121 4.219 4.340 0.000 0.000 0.208 210 L C 2.275 179.138 176.870 -0.013 0.000 1.071 210 L CA 2.618 57.447 54.840 -0.018 0.000 0.745 210 L CB -0.477 41.573 42.059 -0.015 0.000 0.892 210 L HN 0.579 nan 8.230 nan 0.000 0.431 211 E N -1.196 119.000 120.200 -0.006 0.000 2.216 211 E HA -0.109 4.241 4.350 0.000 0.000 0.192 211 E C 1.974 178.569 176.600 -0.009 0.000 0.988 211 E CA 0.596 56.992 56.400 -0.005 0.000 0.834 211 E CB 0.038 29.740 29.700 0.003 0.000 0.772 211 E HN 0.538 nan 8.360 nan 0.000 0.479 212 L N -0.275 120.944 121.223 -0.006 0.000 2.554 212 L HA 0.247 4.587 4.340 0.000 0.000 0.225 212 L C 2.357 179.228 176.870 0.002 0.000 1.104 212 L CA 0.300 55.138 54.840 -0.002 0.000 0.866 212 L CB -0.126 41.939 42.059 0.011 0.000 1.047 212 L HN 0.137 nan 8.230 nan 0.000 0.468 213 A N 1.889 124.707 122.820 -0.005 0.000 1.909 213 A HA -0.203 4.117 4.320 0.000 0.000 0.221 213 A C -0.207 177.380 177.584 0.005 0.000 1.223 213 A CA 2.184 54.218 52.037 -0.005 0.000 0.658 213 A CB -1.924 17.063 19.000 -0.021 0.000 0.831 213 A HN 0.296 nan 8.150 nan 0.000 0.462 214 P HA -0.025 nan 4.420 nan 0.000 0.228 214 P C 0.900 178.205 177.300 0.009 0.000 1.151 214 P CA 0.743 63.845 63.100 0.004 0.000 0.770 214 P CB -0.028 31.670 31.700 -0.004 0.000 0.786 215 L N -1.497 119.730 121.223 0.006 0.000 2.640 215 L HA 0.179 4.519 4.340 0.000 0.000 0.230 215 L C 0.540 177.441 176.870 0.052 0.000 1.123 215 L CA 0.205 55.047 54.840 0.003 0.000 0.900 215 L CB -0.410 41.621 42.059 -0.046 0.000 1.146 215 L HN -0.068 nan 8.230 nan 0.000 0.484 216 Q N -0.141 119.696 119.800 0.062 0.000 2.489 216 Q HA -0.209 4.131 4.340 0.000 0.000 0.259 216 Q C -0.008 176.085 176.000 0.154 0.000 0.934 216 Q CA 0.621 56.485 55.803 0.101 0.000 1.131 216 Q CB -1.666 27.149 28.738 0.128 0.000 1.472 216 Q HN 0.483 nan 8.270 nan 0.000 0.560 217 I N 1.981 122.622 120.570 0.118 0.000 2.363 217 I HA 0.118 4.288 4.170 0.000 0.000 0.292 217 I C 0.819 176.986 176.117 0.083 0.000 1.075 217 I CA 0.115 61.508 61.300 0.155 0.000 1.333 217 I CB 0.361 38.443 38.000 0.136 0.000 1.415 217 I HN 0.015 nan 8.210 nan 0.000 0.502 218 R N 4.932 125.483 120.500 0.084 0.000 2.490 218 R HA 0.612 4.952 4.340 0.000 0.000 0.278 218 R C -0.885 175.409 176.300 -0.010 0.000 1.069 218 R CA -0.582 55.529 56.100 0.019 0.000 1.080 218 R CB 1.457 31.761 30.300 0.008 0.000 1.030 218 R HN 0.362 nan 8.270 nan 0.000 0.491 219 V N 3.264 123.160 119.914 -0.031 0.000 2.509 219 V HA 0.291 4.411 4.120 0.000 0.000 0.289 219 V C -0.667 175.403 176.094 -0.040 0.000 1.026 219 V CA -0.880 61.392 62.300 -0.048 0.000 0.872 219 V CB 1.390 33.185 31.823 -0.048 0.000 1.017 219 V HN 0.800 nan 8.190 nan 0.000 0.436 220 N N 2.148 120.823 118.700 -0.040 0.000 2.469 220 N HA 0.701 5.441 4.740 0.000 0.000 0.286 220 N C -0.185 175.310 175.510 -0.024 0.000 1.275 220 N CA -0.425 52.609 53.050 -0.026 0.000 0.790 220 N CB 2.995 41.472 38.487 -0.016 0.000 1.446 220 N HN 0.740 nan 8.380 nan 0.000 0.501 221 G N -0.426 108.366 108.800 -0.013 0.000 2.417 221 G HA2 0.573 4.533 3.960 0.000 0.000 0.334 221 G HA3 0.573 4.533 3.960 0.000 0.000 0.334 221 G C -0.994 173.907 174.900 0.002 0.000 1.150 221 G CA -0.337 44.756 45.100 -0.011 0.000 0.923 221 G HN 0.257 nan 8.290 nan 0.000 0.485 222 V N 0.569 120.485 119.914 0.004 0.000 2.483 222 V HA 0.676 4.796 4.120 0.000 0.000 0.297 222 V C 0.466 176.564 176.094 0.008 0.000 1.027 222 V CA -0.553 61.755 62.300 0.014 0.000 0.855 222 V CB 1.783 33.620 31.823 0.022 0.000 0.995 222 V HN 1.002 nan 8.190 nan 0.000 0.424 223 G N 5.853 114.658 108.800 0.008 0.000 2.547 223 G HA2 0.623 4.583 3.960 0.000 0.000 0.327 223 G HA3 0.623 4.583 3.960 0.000 0.000 0.327 223 G C -2.877 172.029 174.900 0.010 0.000 1.118 223 G CA -1.451 43.652 45.100 0.004 0.000 1.022 223 G HN 0.468 nan 8.290 nan 0.000 0.464 224 P HA 0.157 nan 4.420 nan 0.000 0.270 224 P C 0.934 178.244 177.300 0.016 0.000 1.223 224 P CA 0.103 63.209 63.100 0.009 0.000 0.785 224 P CB 1.639 33.337 31.700 -0.005 0.000 0.923 225 G N 1.172 109.992 108.800 0.033 0.000 2.571 225 G HA2 0.253 4.213 3.960 0.000 0.000 0.225 225 G HA3 0.253 4.213 3.960 0.000 0.000 0.225 225 G C -0.517 174.412 174.900 0.049 0.000 1.731 225 G CA -0.102 45.049 45.100 0.085 0.000 0.858 225 G HN 0.363 nan 8.290 nan 0.000 0.611 226 L N 1.820 123.043 121.223 -0.001 0.000 2.319 226 L HA 0.593 4.933 4.340 0.000 0.000 0.281 226 L C -0.880 175.956 176.870 -0.057 0.000 1.005 226 L CA -0.329 54.468 54.840 -0.072 0.000 0.828 226 L CB 2.083 44.037 42.059 -0.174 0.000 1.227 226 L HN 0.111 nan 8.230 nan 0.000 0.415 227 S N 0.924 116.598 115.700 -0.043 0.000 2.536 227 S HA 0.331 4.801 4.470 0.000 0.000 0.287 227 S C 0.193 174.797 174.600 0.006 0.000 1.101 227 S CA -0.674 57.516 58.200 -0.015 0.000 0.950 227 S CB 2.336 65.531 63.200 -0.010 0.000 1.056 227 S HN 0.656 nan 8.310 nan 0.000 0.481 228 V N 0.271 120.206 119.914 0.034 0.000 5.404 228 V HA -0.199 3.921 4.120 0.000 0.000 0.249 228 V C -0.046 176.110 176.094 0.103 0.000 0.682 228 V CA 0.263 62.604 62.300 0.069 0.000 0.608 228 V CB -2.239 29.616 31.823 0.052 0.000 0.311 228 V HN 0.689 nan 8.190 nan 0.000 0.680 229 L N 1.921 123.220 121.223 0.127 0.000 2.540 229 L HA 0.362 4.702 4.340 0.000 0.000 0.276 229 L C 0.634 177.716 176.870 0.354 0.000 1.212 229 L CA 0.737 55.686 54.840 0.181 0.000 0.893 229 L CB 0.995 43.099 42.059 0.075 0.000 1.138 229 L HN 0.428 nan 8.230 nan 0.000 0.491 230 V N 4.817 124.892 119.914 0.268 0.000 2.555 230 V HA 0.151 4.271 4.120 0.000 0.000 0.286 230 V C 0.399 176.656 176.094 0.272 0.000 1.044 230 V CA -0.200 62.231 62.300 0.217 0.000 1.026 230 V CB 1.052 32.973 31.823 0.163 0.000 0.981 230 V HN 0.888 nan 8.190 nan 0.000 0.480 231 D N 2.696 123.126 120.400 0.051 0.000 2.755 231 D HA -0.001 4.639 4.640 0.000 0.000 0.257 231 D C 0.241 176.465 176.300 -0.127 0.000 1.291 231 D CA -0.437 53.449 54.000 -0.190 0.000 0.836 231 D CB 0.119 40.264 40.800 -1.091 0.000 1.059 231 D HN 0.651 nan 8.370 nan 0.000 0.486 232 D N 1.293 121.692 120.400 -0.002 0.000 2.934 232 D HA 0.127 4.767 4.640 0.000 0.000 0.237 232 D C 0.614 176.926 176.300 0.021 0.000 1.158 232 D CA -0.255 53.745 54.000 0.000 0.000 0.971 232 D CB -0.445 40.373 40.800 0.031 0.000 1.123 232 D HN 0.523 nan 8.370 nan 0.000 0.467 233 M N -2.638 116.963 119.600 0.002 0.000 2.853 233 M HA 0.432 4.912 4.480 0.000 0.000 0.273 233 M C -3.217 173.084 176.300 0.002 0.000 1.128 233 M CA -1.473 53.841 55.300 0.023 0.000 0.814 233 M CB 1.288 33.926 32.600 0.063 0.000 1.667 233 M HN -0.380 nan 8.290 nan 0.000 0.519 234 P HA 0.209 nan 4.420 nan 0.000 0.266 234 P C -2.304 175.009 177.300 0.020 0.000 1.193 234 P CA -0.549 62.552 63.100 0.001 0.000 0.770 234 P CB -0.284 31.420 31.700 0.006 0.000 0.836 235 P HA -0.256 nan 4.420 nan 0.000 0.215 235 P C 1.273 178.653 177.300 0.134 0.000 1.163 235 P CA 2.357 65.491 63.100 0.058 0.000 0.894 235 P CB -0.291 31.422 31.700 0.022 0.000 0.791 236 A N -0.970 121.891 122.820 0.068 0.000 1.929 236 A HA -0.109 4.211 4.320 0.000 0.000 0.216 236 A C 2.283 179.876 177.584 0.016 0.000 1.176 236 A CA 1.445 53.512 52.037 0.050 0.000 0.628 236 A CB -1.603 17.414 19.000 0.028 0.000 0.816 236 A HN 0.023 nan 8.150 nan 0.000 0.444 237 V N -1.988 117.920 119.914 -0.010 0.000 2.392 237 V HA -0.273 3.847 4.120 0.000 0.000 0.249 237 V C 2.163 178.111 176.094 -0.245 0.000 1.059 237 V CA 1.984 64.210 62.300 -0.122 0.000 1.051 237 V CB -0.931 30.831 31.823 -0.102 0.000 0.658 237 V HN 0.890 nan 8.190 nan 0.000 0.455 238 W N 1.437 122.592 121.300 -0.241 0.000 2.443 238 W HA -0.099 4.561 4.660 0.000 0.000 0.296 238 W C 2.424 178.866 176.519 -0.128 0.000 1.202 238 W CA 1.396 58.615 57.345 -0.209 0.000 1.312 238 W CB 0.018 29.417 29.460 -0.102 0.000 1.120 238 W HN 0.306 nan 8.180 nan 0.000 0.536 239 E N -0.135 120.103 120.200 0.063 0.000 2.358 239 E HA 0.009 4.359 4.350 0.000 0.000 0.195 239 E C 2.240 178.750 176.600 -0.152 0.000 1.010 239 E CA 1.593 57.893 56.400 -0.168 0.000 0.856 239 E CB -0.672 29.082 29.700 0.090 0.000 0.795 239 E HN 0.221 nan 8.360 nan 0.000 0.504 240 G N -0.515 108.230 108.800 -0.092 0.000 2.408 240 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 240 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 240 G C 1.253 176.163 174.900 0.017 0.000 1.150 240 G CA 0.987 46.070 45.100 -0.030 0.000 0.776 240 G HN 0.415 nan 8.290 nan 0.000 0.542 241 H N 0.014 118.982 119.070 -0.170 0.000 2.333 241 H HA 0.055 4.611 4.556 0.000 0.000 0.302 241 H C 2.987 178.113 175.328 -0.337 0.000 1.075 241 H CA 0.541 56.460 56.048 -0.216 0.000 1.348 241 H CB 0.156 29.800 29.762 -0.196 0.000 1.393 241 H HN 0.203 nan 8.280 nan 0.000 0.509 242 R N 0.802 121.121 120.500 -0.301 0.000 2.113 242 R HA -0.124 4.216 4.340 0.000 0.000 0.244 242 R C 1.990 178.135 176.300 -0.258 0.000 1.142 242 R CA 1.630 57.511 56.100 -0.366 0.000 0.953 242 R CB -0.329 29.686 30.300 -0.475 0.000 0.860 242 R HN 0.248 nan 8.270 nan 0.000 0.438 243 S N 0.534 116.126 115.700 -0.180 0.000 2.871 243 S HA 0.133 4.603 4.470 0.000 0.000 0.254 243 S C 0.780 175.320 174.600 -0.099 0.000 1.088 243 S CA -0.078 58.054 58.200 -0.113 0.000 1.166 243 S CB 0.247 63.407 63.200 -0.067 0.000 0.826 243 S HN 0.143 nan 8.310 nan 0.000 0.471 244 K N 0.228 120.523 120.400 -0.176 0.000 2.380 244 K HA 0.225 4.545 4.320 0.000 0.000 0.200 244 K C 0.204 176.702 176.600 -0.169 0.000 1.201 244 K CA 0.150 56.355 56.287 -0.137 0.000 0.916 244 K CB -0.345 32.068 32.500 -0.145 0.000 1.187 244 K HN 0.336 nan 8.250 nan 0.000 0.498 245 V N 5.826 125.509 119.914 -0.384 0.000 2.546 245 V HA -0.066 4.054 4.120 0.000 0.000 0.279 245 V C -1.616 174.417 176.094 -0.101 0.000 0.968 245 V CA -0.045 62.117 62.300 -0.230 0.000 1.157 245 V CB -0.073 31.607 31.823 -0.238 0.000 0.938 245 V HN 0.097 nan 8.190 nan 0.000 0.464 246 P HA -0.071 nan 4.420 nan 0.000 0.218 246 P C 0.346 177.578 177.300 -0.113 0.000 1.149 246 P CA 0.514 63.584 63.100 -0.050 0.000 0.817 246 P CB 0.222 31.907 31.700 -0.026 0.000 0.785 247 L N -0.387 120.724 121.223 -0.188 0.000 2.281 247 L HA 0.182 4.522 4.340 0.000 0.000 0.285 247 L C 0.123 176.792 176.870 -0.335 0.000 1.074 247 L CA -0.357 54.240 54.840 -0.406 0.000 0.817 247 L CB -0.948 40.770 42.059 -0.568 0.000 1.168 247 L HN 0.094 nan 8.230 nan 0.000 0.434 248 Y N 2.411 122.689 120.300 -0.036 0.000 4.776 248 Y HA -0.392 4.158 4.550 0.000 0.000 0.268 248 Y C 1.344 177.209 175.900 -0.060 0.000 0.987 248 Y CA 0.951 59.026 58.100 -0.042 0.000 1.944 248 Y CB -2.236 36.200 38.460 -0.041 0.000 1.281 248 Y HN 0.755 nan 8.280 nan 0.000 0.480 249 Q N -1.000 118.817 119.800 0.028 0.000 2.494 249 Q HA -0.235 4.105 4.340 0.000 0.000 0.266 249 Q C 0.149 176.106 176.000 -0.072 0.000 1.053 249 Q CA 1.713 57.495 55.803 -0.035 0.000 1.029 249 Q CB -0.989 27.740 28.738 -0.015 0.000 1.423 249 Q HN 0.848 nan 8.270 nan 0.000 0.516 250 R N -1.102 119.367 120.500 -0.053 0.000 2.734 250 R HA 0.614 4.954 4.340 0.000 0.000 0.271 250 R C -1.208 175.028 176.300 -0.107 0.000 1.021 250 R CA -0.852 55.180 56.100 -0.113 0.000 0.893 250 R CB 0.916 31.184 30.300 -0.053 0.000 1.244 250 R HN -0.004 nan 8.270 nan 0.000 0.464 251 D N 1.042 121.346 120.400 -0.161 0.000 2.368 251 D HA 0.055 4.695 4.640 0.000 0.000 0.240 251 D C -0.101 176.184 176.300 -0.025 0.000 1.169 251 D CA -0.320 53.614 54.000 -0.109 0.000 0.906 251 D CB 1.088 41.814 40.800 -0.123 0.000 1.187 251 D HN 0.608 nan 8.370 nan 0.000 0.435 252 S N 0.115 115.814 115.700 -0.002 0.000 2.634 252 S HA 0.365 4.835 4.470 0.000 0.000 0.261 252 S C 0.307 174.921 174.600 0.025 0.000 1.271 252 S CA -0.583 57.634 58.200 0.028 0.000 0.985 252 S CB 0.640 63.860 63.200 0.033 0.000 0.968 252 S HN 0.687 nan 8.310 nan 0.000 0.568 253 S N 0.484 116.200 115.700 0.025 0.000 2.693 253 S HA 0.693 5.163 4.470 0.000 0.000 0.276 253 S C 1.315 175.931 174.600 0.026 0.000 1.192 253 S CA -0.478 57.737 58.200 0.025 0.000 0.994 253 S CB 0.775 63.985 63.200 0.016 0.000 1.012 253 S HN 1.272 nan 8.310 nan 0.000 0.550 254 A N 1.309 124.145 122.820 0.027 0.000 1.883 254 A HA 0.111 4.431 4.320 0.000 0.000 0.217 254 A C 2.365 179.964 177.584 0.027 0.000 1.186 254 A CA 1.908 53.961 52.037 0.026 0.000 0.624 254 A CB -1.734 17.282 19.000 0.027 0.000 0.822 254 A HN 1.379 nan 8.150 nan 0.000 0.444 255 A N -0.427 122.408 122.820 0.025 0.000 1.972 255 A HA -0.169 4.151 4.320 0.000 0.000 0.219 255 A C 1.838 179.438 177.584 0.027 0.000 1.169 255 A CA 1.624 53.677 52.037 0.027 0.000 0.635 255 A CB -0.546 18.468 19.000 0.023 0.000 0.810 255 A HN 0.657 nan 8.150 nan 0.000 0.446 256 E N -0.679 119.537 120.200 0.026 0.000 2.267 256 E HA -0.109 4.241 4.350 0.000 0.000 0.197 256 E C 1.715 178.336 176.600 0.034 0.000 0.998 256 E CA 1.164 57.583 56.400 0.031 0.000 0.830 256 E CB -0.079 29.644 29.700 0.038 0.000 0.751 256 E HN 0.478 nan 8.360 nan 0.000 0.491 257 V N 0.208 120.141 119.914 0.031 0.000 2.521 257 V HA -0.147 3.974 4.120 0.000 0.000 0.239 257 V C 2.252 178.368 176.094 0.036 0.000 1.053 257 V CA 1.506 63.824 62.300 0.031 0.000 1.073 257 V CB 0.135 31.973 31.823 0.025 0.000 0.746 257 V HN 0.302 nan 8.190 nan 0.000 0.476 258 S N -0.319 115.402 115.700 0.035 0.000 2.447 258 S HA -0.198 4.272 4.470 0.000 0.000 0.233 258 S C 1.495 176.124 174.600 0.049 0.000 1.006 258 S CA 1.340 59.562 58.200 0.038 0.000 0.957 258 S CB -0.422 62.799 63.200 0.034 0.000 0.773 258 S HN 0.555 nan 8.310 nan 0.000 0.507 259 D N 1.651 122.082 120.400 0.052 0.000 2.178 259 D HA -0.007 4.633 4.640 0.000 0.000 0.202 259 D C 2.086 178.445 176.300 0.098 0.000 0.974 259 D CA 0.859 54.899 54.000 0.067 0.000 0.841 259 D CB -0.290 40.537 40.800 0.046 0.000 0.953 259 D HN 0.363 nan 8.370 nan 0.000 0.478 260 V N 0.836 120.801 119.914 0.085 0.000 2.261 260 V HA -0.220 3.900 4.120 0.000 0.000 0.246 260 V C 2.755 178.938 176.094 0.150 0.000 1.047 260 V CA 1.029 63.403 62.300 0.123 0.000 1.015 260 V CB -0.748 31.123 31.823 0.080 0.000 0.642 260 V HN 0.028 nan 8.190 nan 0.000 0.446 261 V N 0.015 119.980 119.914 0.086 0.000 2.250 261 V HA -0.331 3.790 4.120 0.000 0.000 0.250 261 V C 2.328 178.455 176.094 0.056 0.000 1.060 261 V CA 2.468 64.800 62.300 0.052 0.000 1.030 261 V CB -0.698 31.137 31.823 0.020 0.000 0.643 261 V HN 0.405 nan 8.190 nan 0.000 0.445 262 I N -1.006 119.608 120.570 0.074 0.000 2.179 262 I HA -0.207 3.963 4.170 0.000 0.000 0.242 262 I C 2.097 178.290 176.117 0.127 0.000 1.088 262 I CA 1.405 62.751 61.300 0.077 0.000 1.357 262 I CB -0.805 37.249 38.000 0.091 0.000 1.051 262 I HN 0.317 nan 8.210 nan 0.000 0.409 263 F N 1.231 121.197 119.950 0.026 0.000 2.015 263 F HA -0.292 4.235 4.527 0.000 0.000 0.297 263 F C 2.377 178.196 175.800 0.032 0.000 1.141 263 F CA 1.861 59.879 58.000 0.031 0.000 1.192 263 F CB -0.864 38.152 39.000 0.026 0.000 0.957 263 F HN -0.053 nan 8.300 nan 0.000 0.491 264 L N -0.269 120.920 121.223 -0.056 0.000 2.123 264 L HA -0.384 3.956 4.340 0.000 0.000 0.217 264 L C 2.410 179.172 176.870 -0.179 0.000 1.081 264 L CA 1.718 56.456 54.840 -0.170 0.000 0.772 264 L CB -1.267 40.792 42.059 0.000 0.000 0.890 264 L HN 0.377 nan 8.230 nan 0.000 0.437 265 C N -0.824 118.415 119.300 -0.102 0.000 2.562 265 C HA 0.048 4.508 4.460 0.000 0.000 0.266 265 C C 1.803 176.775 174.990 -0.030 0.000 1.382 265 C CA -0.138 58.844 59.018 -0.060 0.000 1.742 265 C CB -1.274 26.421 27.740 -0.074 0.000 1.812 265 C HN 0.568 nan 8.230 nan 0.000 0.559 266 S N 1.149 116.781 115.700 -0.113 0.000 2.601 266 S HA 0.248 4.718 4.470 0.000 0.000 0.271 266 S C 1.130 175.650 174.600 -0.133 0.000 1.305 266 S CA 0.299 58.451 58.200 -0.080 0.000 1.022 266 S CB 1.080 64.248 63.200 -0.054 0.000 0.940 266 S HN 0.540 nan 8.310 nan 0.000 0.525 267 S N 1.430 117.092 115.700 -0.064 0.000 2.442 267 S HA -0.127 4.343 4.470 0.000 0.000 0.236 267 S C 1.443 176.003 174.600 -0.066 0.000 1.007 267 S CA 0.939 59.108 58.200 -0.053 0.000 0.965 267 S CB -0.580 62.602 63.200 -0.030 0.000 0.773 267 S HN 0.802 nan 8.310 nan 0.000 0.504 268 K N 1.074 121.421 120.400 -0.087 0.000 2.515 268 K HA 0.178 4.498 4.320 0.000 0.000 0.196 268 K C 1.388 177.871 176.600 -0.195 0.000 1.038 268 K CA 0.744 56.993 56.287 -0.063 0.000 0.967 268 K CB -0.245 32.296 32.500 0.069 0.000 0.780 268 K HN 0.543 nan 8.250 nan 0.000 0.483 269 A N 0.728 123.338 122.820 -0.349 0.000 2.500 269 A HA 0.054 4.374 4.320 0.000 0.000 0.267 269 A C 0.906 178.416 177.584 -0.123 0.000 1.290 269 A CA -0.315 51.487 52.037 -0.392 0.000 0.928 269 A CB -0.009 18.567 19.000 -0.705 0.000 1.066 269 A HN 0.235 nan 8.150 nan 0.000 0.516 270 K N -1.906 118.472 120.400 -0.038 0.000 2.551 270 K HA 0.045 4.365 4.320 0.000 0.000 0.192 270 K C 0.661 177.329 176.600 0.113 0.000 1.027 270 K CA 0.870 57.172 56.287 0.026 0.000 1.059 270 K CB -0.464 32.056 32.500 0.033 0.000 0.831 270 K HN 0.348 nan 8.250 nan 0.000 0.508 271 Y N 0.698 120.985 120.300 -0.022 0.000 2.500 271 Y HA 0.419 4.969 4.550 0.000 0.000 0.246 271 Y C -0.340 175.561 175.900 0.002 0.000 1.146 271 Y CA -1.449 56.650 58.100 -0.002 0.000 1.230 271 Y CB 0.788 39.252 38.460 0.008 0.000 1.214 271 Y HN -0.098 nan 8.280 nan 0.000 0.526 272 I N 0.860 121.437 120.570 0.012 0.000 2.365 272 I HA 0.366 4.536 4.170 0.000 0.000 0.291 272 I C 0.103 176.182 176.117 -0.064 0.000 1.004 272 I CA -0.083 61.202 61.300 -0.025 0.000 1.311 272 I CB 1.406 39.416 38.000 0.017 0.000 1.401 272 I HN -0.070 nan 8.210 nan 0.000 0.491 273 T N 3.228 117.735 114.554 -0.079 0.000 2.977 273 T HA 0.488 4.838 4.350 0.000 0.000 0.345 273 T C 0.254 174.919 174.700 -0.058 0.000 1.562 273 T CA 0.270 62.329 62.100 -0.067 0.000 1.090 273 T CB 1.370 70.189 68.868 -0.082 0.000 1.383 273 T HN 1.011 nan 8.240 nan 0.000 0.484 274 G N 2.167 110.942 108.800 -0.042 0.000 2.148 274 G HA2 -0.205 3.755 3.960 0.000 0.000 0.254 274 G HA3 -0.205 3.755 3.960 0.000 0.000 0.254 274 G C 0.175 175.060 174.900 -0.025 0.000 0.981 274 G CA 0.769 45.848 45.100 -0.034 0.000 0.670 274 G HN 1.041 nan 8.290 nan 0.000 0.528 275 T N -0.810 113.733 114.554 -0.018 0.000 2.927 275 T HA 0.649 4.999 4.350 0.000 0.000 0.286 275 T C -0.073 174.627 174.700 -0.001 0.000 1.040 275 T CA -0.102 61.994 62.100 -0.006 0.000 1.010 275 T CB 2.279 71.150 68.868 0.004 0.000 1.177 275 T HN 0.398 nan 8.240 nan 0.000 0.546 276 C N 1.416 120.718 119.300 0.004 0.000 2.493 276 C HA 0.783 5.243 4.460 0.000 0.000 0.326 276 C C -0.331 174.669 174.990 0.018 0.000 1.200 276 C CA -0.636 58.386 59.018 0.006 0.000 1.739 276 C CB 1.156 28.895 27.740 -0.003 0.000 2.300 276 C HN 0.662 nan 8.230 nan 0.000 0.500 277 V N 3.162 123.090 119.914 0.023 0.000 2.376 277 V HA 0.283 4.403 4.120 0.000 0.000 0.287 277 V C -0.135 175.971 176.094 0.020 0.000 1.015 277 V CA -0.601 61.717 62.300 0.030 0.000 0.834 277 V CB 1.109 32.965 31.823 0.054 0.000 1.001 277 V HN 0.810 nan 8.190 nan 0.000 0.428 278 K N 3.251 123.658 120.400 0.012 0.000 2.412 278 K HA 0.306 4.626 4.320 0.000 0.000 0.284 278 K C -0.314 176.293 176.600 0.013 0.000 1.046 278 K CA -0.026 56.266 56.287 0.008 0.000 0.999 278 K CB 0.948 33.449 32.500 0.001 0.000 0.941 278 K HN 0.504 nan 8.250 nan 0.000 0.474 279 V N 4.929 124.853 119.914 0.017 0.000 2.217 279 V HA 0.069 4.189 4.120 0.000 0.000 0.264 279 V C -0.022 176.087 176.094 0.024 0.000 1.107 279 V CA -0.270 62.042 62.300 0.021 0.000 0.913 279 V CB 0.125 31.962 31.823 0.025 0.000 1.153 279 V HN 0.887 nan 8.190 nan 0.000 0.469 280 D N 1.848 122.262 120.400 0.024 0.000 2.562 280 D HA 0.112 4.752 4.640 0.000 0.000 0.246 280 D C 1.270 177.593 176.300 0.039 0.000 1.347 280 D CA 0.309 54.337 54.000 0.045 0.000 0.800 280 D CB 0.431 41.270 40.800 0.065 0.000 1.111 280 D HN 0.542 nan 8.370 nan 0.000 0.508 281 G N 0.802 109.598 108.800 -0.007 0.000 2.337 281 G HA2 -0.101 3.859 3.960 0.000 0.000 0.290 281 G HA3 -0.101 3.859 3.960 0.000 0.000 0.290 281 G C 1.301 176.170 174.900 -0.052 0.000 1.003 281 G CA 0.945 46.001 45.100 -0.073 0.000 0.825 281 G HN 1.477 nan 8.290 nan 0.000 0.509 282 G N -1.987 106.809 108.800 -0.006 0.000 2.179 282 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 282 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 282 G C 0.953 175.893 174.900 0.066 0.000 0.977 282 G CA 1.145 46.247 45.100 0.003 0.000 0.641 282 G HN 1.391 nan 8.290 nan 0.000 0.533 283 Y N 2.759 123.020 120.300 -0.065 0.000 2.193 283 Y HA -0.192 4.358 4.550 0.000 0.000 0.285 283 Y C 2.820 178.690 175.900 -0.050 0.000 1.166 283 Y CA 2.306 60.370 58.100 -0.060 0.000 1.181 283 Y CB -0.545 37.877 38.460 -0.063 0.000 0.976 283 Y HN 0.616 nan 8.280 nan 0.000 0.520 284 S N -0.496 115.133 115.700 -0.119 0.000 2.447 284 S HA -0.141 4.329 4.470 0.000 0.000 0.233 284 S C 1.826 176.344 174.600 -0.137 0.000 1.006 284 S CA 1.162 59.247 58.200 -0.191 0.000 0.957 284 S CB -1.012 62.116 63.200 -0.120 0.000 0.773 284 S HN 0.501 nan 8.310 nan 0.000 0.507 285 L N 2.435 123.611 121.223 -0.079 0.000 2.633 285 L HA 0.057 4.397 4.340 0.000 0.000 0.235 285 L C 1.293 178.129 176.870 -0.057 0.000 1.163 285 L CA 0.470 55.277 54.840 -0.056 0.000 0.859 285 L CB -1.442 40.598 42.059 -0.031 0.000 0.973 285 L HN 0.463 nan 8.230 nan 0.000 0.451 286 T N -0.815 113.685 114.554 -0.090 0.000 2.902 286 T HA 0.624 4.974 4.350 0.000 0.000 0.280 286 T C -0.023 174.628 174.700 -0.081 0.000 0.992 286 T CA -0.867 61.197 62.100 -0.060 0.000 1.015 286 T CB 1.945 70.809 68.868 -0.006 0.000 1.044 286 T HN 0.333 nan 8.240 nan 0.000 0.520 287 R N -0.280 120.193 120.500 -0.044 0.000 2.799 287 R HA 0.794 5.134 4.340 0.000 0.000 0.270 287 R C -0.422 175.866 176.300 -0.019 0.000 1.010 287 R CA -1.273 54.802 56.100 -0.042 0.000 0.916 287 R CB 1.122 31.403 30.300 -0.032 0.000 1.228 287 R HN 0.788 nan 8.270 nan 0.000 0.469 288 A N 0.000 122.809 122.820 -0.018 0.000 2.254 288 A HA 0.000 4.320 4.320 0.000 0.000 0.244 288 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 288 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486