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 2bfm_1_A 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 0.000 175.932 176.094 -0.270 0.000 1.182 6 V CA 0.000 62.169 62.300 -0.218 0.000 1.235 6 V CB 0.000 31.707 31.823 -0.194 0.000 1.184 7 P HA 0.493 nan 4.420 nan 0.000 0.274 7 P C -0.607 176.568 177.300 -0.210 0.000 1.231 7 P CA -0.090 62.814 63.100 -0.327 0.000 0.790 7 P CB 1.942 33.301 31.700 -0.568 0.000 0.951 8 V N 1.487 121.368 119.914 -0.055 0.000 2.581 8 V HA 0.679 4.800 4.120 0.000 0.000 0.303 8 V C 0.222 176.409 176.094 0.155 0.000 1.041 8 V CA -0.679 61.596 62.300 -0.043 0.000 0.907 8 V CB 1.463 33.226 31.823 -0.099 0.000 0.994 8 V HN 0.828 nan 8.190 nan 0.000 0.442 9 A N 4.380 127.254 122.820 0.089 0.000 2.356 9 A HA 0.847 5.167 4.320 0.000 0.000 0.310 9 A C -1.279 176.353 177.584 0.080 0.000 1.075 9 A CA -0.537 51.524 52.037 0.040 0.000 0.746 9 A CB 1.435 20.328 19.000 -0.179 0.000 1.221 9 A HN 0.854 nan 8.150 nan 0.000 0.443 10 L N 3.471 124.765 121.223 0.118 0.000 2.280 10 L HA 0.699 5.039 4.340 0.000 0.000 0.287 10 L C -1.150 175.773 176.870 0.087 0.000 1.023 10 L CA -0.179 54.745 54.840 0.140 0.000 0.819 10 L CB 1.498 43.667 42.059 0.182 0.000 1.212 10 L HN 0.370 nan 8.230 nan 0.000 0.420 11 V N 4.039 124.012 119.914 0.098 0.000 2.350 11 V HA 0.419 4.539 4.120 0.000 0.000 0.285 11 V C 0.365 176.536 176.094 0.127 0.000 1.014 11 V CA -0.390 61.957 62.300 0.077 0.000 0.831 11 V CB 1.360 33.221 31.823 0.063 0.000 1.000 11 V HN 0.881 nan 8.190 nan 0.000 0.433 12 T N 0.861 115.464 114.554 0.082 0.000 2.907 12 T HA 0.504 4.854 4.350 0.000 0.000 0.298 12 T C 1.060 175.899 174.700 0.232 0.000 1.017 12 T CA 0.383 62.548 62.100 0.108 0.000 1.118 12 T CB 1.283 70.079 68.868 -0.120 0.000 0.948 12 T HN 1.891 nan 8.240 nan 0.000 0.531 13 G N 1.347 110.433 108.800 0.477 0.000 2.338 13 G HA2 -0.029 3.931 3.960 0.000 0.000 0.296 13 G HA3 -0.029 3.931 3.960 0.000 0.000 0.296 13 G C 0.724 175.738 174.900 0.190 0.000 1.040 13 G CA -0.010 45.268 45.100 0.297 0.000 1.004 13 G HN 1.525 nan 8.290 nan 0.000 0.509 14 A N -0.783 122.152 122.820 0.191 0.000 2.251 14 A HA 0.642 4.963 4.320 0.000 0.000 0.209 14 A C 2.525 180.160 177.584 0.085 0.000 1.187 14 A CA 1.428 53.539 52.037 0.124 0.000 0.823 14 A CB -0.226 18.851 19.000 0.129 0.000 0.846 14 A HN 1.817 nan 8.150 nan 0.000 0.486 15 A N 0.518 123.391 122.820 0.088 0.000 1.933 15 A HA 0.011 4.331 4.320 0.000 0.000 0.218 15 A C 1.282 178.879 177.584 0.021 0.000 1.175 15 A CA 1.606 53.665 52.037 0.037 0.000 0.628 15 A CB -0.151 18.867 19.000 0.030 0.000 0.814 15 A HN 0.633 nan 8.150 nan 0.000 0.444 16 K N -3.677 116.747 120.400 0.038 0.000 2.428 16 K HA 0.597 4.917 4.320 0.000 0.000 0.279 16 K C -0.029 176.590 176.600 0.033 0.000 1.041 16 K CA -0.752 55.551 56.287 0.027 0.000 0.887 16 K CB 1.268 33.782 32.500 0.024 0.000 1.535 16 K HN 0.130 nan 8.250 nan 0.000 0.417 17 R N -0.722 119.794 120.500 0.026 0.000 3.772 17 R HA -0.286 4.054 4.340 0.000 0.000 0.480 17 R C 1.700 178.015 176.300 0.025 0.000 0.241 17 R CA 1.751 57.867 56.100 0.026 0.000 1.508 17 R CB -1.927 28.391 30.300 0.030 0.000 0.956 17 R HN 0.610 nan 8.270 nan 0.000 0.583 18 L N 0.244 121.481 121.223 0.024 0.000 2.083 18 L HA -0.092 4.248 4.340 0.000 0.000 0.209 18 L C 2.598 179.484 176.870 0.026 0.000 1.083 18 L CA 1.744 56.596 54.840 0.021 0.000 0.752 18 L CB -0.868 41.199 42.059 0.014 0.000 0.899 18 L HN 0.847 nan 8.230 nan 0.000 0.433 19 G N 0.107 108.930 108.800 0.038 0.000 2.422 19 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 19 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 19 G C 1.796 176.721 174.900 0.042 0.000 1.146 19 G CA 0.756 45.885 45.100 0.048 0.000 0.769 19 G HN 0.292 nan 8.290 nan 0.000 0.547 20 R N 0.111 120.632 120.500 0.035 0.000 2.066 20 R HA -0.012 4.328 4.340 0.000 0.000 0.232 20 R C 2.660 178.971 176.300 0.017 0.000 1.131 20 R CA 1.647 57.761 56.100 0.023 0.000 0.955 20 R CB -0.566 29.743 30.300 0.014 0.000 0.851 20 R HN 0.304 nan 8.270 nan 0.000 0.432 21 S N 0.229 115.940 115.700 0.018 0.000 2.383 21 S HA -0.095 4.375 4.470 0.000 0.000 0.229 21 S C 1.881 176.492 174.600 0.018 0.000 1.030 21 S CA 1.256 59.467 58.200 0.017 0.000 1.002 21 S CB -0.166 63.044 63.200 0.017 0.000 0.829 21 S HN 0.355 nan 8.310 nan 0.000 0.467 22 I N 1.191 121.770 120.570 0.015 0.000 2.202 22 I HA -0.130 4.040 4.170 0.000 0.000 0.242 22 I C 2.711 178.829 176.117 0.001 0.000 1.091 22 I CA 1.087 62.390 61.300 0.004 0.000 1.368 22 I CB -0.475 37.525 38.000 -0.001 0.000 1.058 22 I HN 0.333 nan 8.210 nan 0.000 0.410 23 A N 0.418 123.247 122.820 0.015 0.000 1.877 23 A HA -0.245 4.076 4.320 0.000 0.000 0.216 23 A C 2.200 179.814 177.584 0.050 0.000 1.186 23 A CA 1.832 53.885 52.037 0.027 0.000 0.620 23 A CB -0.649 18.373 19.000 0.036 0.000 0.822 23 A HN 0.448 nan 8.150 nan 0.000 0.443 24 E N -0.758 119.463 120.200 0.035 0.000 2.077 24 E HA -0.110 4.240 4.350 0.000 0.000 0.193 24 E C 2.145 178.799 176.600 0.089 0.000 0.989 24 E CA 0.762 57.191 56.400 0.048 0.000 0.800 24 E CB -0.371 29.341 29.700 0.020 0.000 0.746 24 E HN 0.618 nan 8.360 nan 0.000 0.452 25 G N 1.205 110.039 108.800 0.057 0.000 2.421 25 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 25 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 25 G C 1.574 176.513 174.900 0.064 0.000 1.171 25 G CA 0.455 45.588 45.100 0.055 0.000 0.775 25 G HN 0.082 nan 8.290 nan 0.000 0.543 26 L N -0.578 120.662 121.223 0.027 0.000 2.093 26 L HA -0.073 4.267 4.340 0.000 0.000 0.208 26 L C 2.663 179.630 176.870 0.163 0.000 1.085 26 L CA 1.136 55.969 54.840 -0.011 0.000 0.755 26 L CB -0.517 41.394 42.059 -0.247 0.000 0.904 26 L HN 0.309 nan 8.230 nan 0.000 0.435 27 H N 0.472 119.577 119.070 0.058 0.000 2.387 27 H HA -0.156 4.400 4.556 -0.000 0.000 0.299 27 H C 2.036 177.402 175.328 0.063 0.000 1.099 27 H CA 1.575 57.662 56.048 0.065 0.000 1.315 27 H CB 0.375 30.159 29.762 0.036 0.000 1.380 27 H HN 0.335 nan 8.280 nan 0.000 0.513 28 A N 0.719 123.630 122.820 0.150 0.000 2.121 28 A HA -0.081 4.239 4.320 0.000 0.000 0.218 28 A C 1.951 179.558 177.584 0.039 0.000 1.154 28 A CA 1.052 53.141 52.037 0.087 0.000 0.679 28 A CB -0.043 19.015 19.000 0.097 0.000 0.795 28 A HN 0.338 nan 8.150 nan 0.000 0.458 29 E N -1.384 118.860 120.200 0.073 0.000 2.479 29 E HA 0.214 4.564 4.350 0.000 0.000 0.193 29 E C 1.201 177.786 176.600 -0.024 0.000 1.049 29 E CA 0.666 57.110 56.400 0.073 0.000 0.870 29 E CB 0.131 29.944 29.700 0.188 0.000 0.944 29 E HN 0.744 nan 8.360 nan 0.000 0.492 30 G N 0.530 109.277 108.800 -0.089 0.000 2.184 30 G HA2 -0.257 3.703 3.960 0.000 0.000 0.206 30 G HA3 -0.257 3.703 3.960 0.000 0.000 0.206 30 G C -0.112 174.627 174.900 -0.268 0.000 0.995 30 G CA -0.380 44.594 45.100 -0.210 0.000 0.651 30 G HN 0.210 nan 8.290 nan 0.000 0.511 31 Y N 1.435 121.605 120.300 -0.216 0.000 2.346 31 Y HA 0.510 5.060 4.550 0.000 0.000 0.330 31 Y C 1.047 176.776 175.900 -0.285 0.000 1.178 31 Y CA 0.504 58.472 58.100 -0.218 0.000 1.331 31 Y CB 1.113 39.492 38.460 -0.134 0.000 1.253 31 Y HN 0.435 nan 8.280 nan 0.000 0.529 32 A N 3.086 125.747 122.820 -0.265 0.000 2.331 32 A HA 0.620 4.940 4.320 0.000 0.000 0.283 32 A C -0.987 176.358 177.584 -0.398 0.000 1.142 32 A CA -0.530 51.183 52.037 -0.540 0.000 0.812 32 A CB 0.271 18.460 19.000 -1.352 0.000 1.074 32 A HN 0.522 nan 8.150 nan 0.000 0.497 33 V N 1.978 121.797 119.914 -0.158 0.000 2.487 33 V HA 0.267 4.387 4.120 0.000 0.000 0.298 33 V C -0.205 176.026 176.094 0.228 0.000 1.028 33 V CA -0.717 61.609 62.300 0.044 0.000 0.860 33 V CB 1.332 33.222 31.823 0.111 0.000 0.991 33 V HN 1.007 nan 8.190 nan 0.000 0.427 34 C N 7.569 127.030 119.300 0.269 0.000 2.256 34 C HA 0.546 5.006 4.460 0.000 0.000 0.333 34 C C 0.211 175.336 174.990 0.224 0.000 1.183 34 C CA -0.616 58.594 59.018 0.319 0.000 1.692 34 C CB -1.564 26.379 27.740 0.337 0.000 2.274 34 C HN 0.786 nan 8.230 nan 0.000 0.509 35 L N 7.963 129.309 121.223 0.206 0.000 2.283 35 L HA 0.349 4.689 4.340 0.000 0.000 0.287 35 L C 0.834 177.856 176.870 0.253 0.000 1.073 35 L CA 0.050 55.005 54.840 0.191 0.000 0.822 35 L CB 0.013 42.154 42.059 0.136 0.000 1.186 35 L HN 0.706 nan 8.230 nan 0.000 0.436 36 H N 4.752 123.924 119.070 0.170 0.000 2.481 36 H HA 0.420 4.976 4.556 0.000 0.000 0.339 36 H C -1.411 174.066 175.328 0.248 0.000 1.131 36 H CA -0.397 55.751 56.048 0.166 0.000 1.301 36 H CB 1.637 31.453 29.762 0.091 0.000 1.476 36 H HN 0.560 nan 8.280 nan 0.000 0.529 37 Y N 1.559 121.356 120.300 -0.837 0.000 2.625 37 Y HA 0.276 4.826 4.550 0.000 0.000 0.338 37 Y C 0.091 175.685 175.900 -0.510 0.000 1.123 37 Y CA -0.947 56.836 58.100 -0.529 0.000 1.046 37 Y CB 1.061 39.412 38.460 -0.181 0.000 1.299 37 Y HN 0.734 nan 8.280 nan 0.000 0.464 38 H N 0.548 119.506 119.070 -0.187 0.000 2.329 38 H HA 0.394 4.950 4.556 0.000 0.000 0.285 38 H C 0.978 176.338 175.328 0.054 0.000 1.062 38 H CA 0.261 56.239 56.048 -0.116 0.000 1.511 38 H CB 0.728 30.516 29.762 0.044 0.000 1.471 38 H HN 0.759 nan 8.280 nan 0.000 0.613 39 R N 0.150 120.649 120.500 -0.003 0.000 2.195 39 R HA 0.185 4.525 4.340 0.000 0.000 0.197 39 R C 0.825 177.175 176.300 0.084 0.000 0.990 39 R CA 0.305 56.372 56.100 -0.054 0.000 1.048 39 R CB 0.608 30.825 30.300 -0.138 0.000 0.997 39 R HN 0.015 nan 8.270 nan 0.000 0.502 40 S N 1.348 117.121 115.700 0.122 0.000 4.085 40 S HA 0.127 4.597 4.470 0.000 0.000 0.189 40 S C 0.968 175.459 174.600 -0.182 0.000 1.392 40 S CA -0.026 58.181 58.200 0.012 0.000 0.972 40 S CB 0.530 63.743 63.200 0.022 0.000 1.482 40 S HN 0.384 nan 8.310 nan 0.000 0.446 41 A N 2.342 125.032 122.820 -0.218 0.000 1.877 41 A HA 0.005 4.325 4.320 0.000 0.000 0.216 41 A C 2.354 179.703 177.584 -0.391 0.000 1.186 41 A CA 1.563 53.271 52.037 -0.548 0.000 0.620 41 A CB -0.989 17.917 19.000 -0.156 0.000 0.822 41 A HN 0.693 nan 8.150 nan 0.000 0.443 42 A N -0.111 122.589 122.820 -0.199 0.000 1.865 42 A HA -0.188 4.132 4.320 0.000 0.000 0.217 42 A C 1.894 179.393 177.584 -0.142 0.000 1.191 42 A CA 2.051 54.004 52.037 -0.140 0.000 0.623 42 A CB -0.624 18.326 19.000 -0.085 0.000 0.826 42 A HN 0.543 nan 8.150 nan 0.000 0.444 43 E N 0.015 120.135 120.200 -0.133 0.000 2.077 43 E HA -0.017 4.333 4.350 0.000 0.000 0.193 43 E C 2.250 178.773 176.600 -0.128 0.000 0.989 43 E CA 1.297 57.636 56.400 -0.103 0.000 0.800 43 E CB -0.432 29.227 29.700 -0.068 0.000 0.746 43 E HN 0.592 nan 8.360 nan 0.000 0.452 44 A N 1.454 124.145 122.820 -0.216 0.000 1.877 44 A HA -0.231 4.089 4.320 0.000 0.000 0.216 44 A C 1.864 179.338 177.584 -0.183 0.000 1.186 44 A CA 1.732 53.632 52.037 -0.228 0.000 0.620 44 A CB -0.573 18.150 19.000 -0.462 0.000 0.822 44 A HN 0.155 nan 8.150 nan 0.000 0.443 45 N N 0.425 118.991 118.700 -0.223 0.000 2.223 45 N HA -0.091 4.649 4.740 0.000 0.000 0.185 45 N C 1.820 177.277 175.510 -0.088 0.000 1.016 45 N CA 1.468 54.435 53.050 -0.139 0.000 0.863 45 N CB -0.546 37.857 38.487 -0.140 0.000 0.983 45 N HN 0.493 nan 8.380 nan 0.000 0.429 46 A N 0.882 123.649 122.820 -0.088 0.000 1.930 46 A HA -0.053 4.267 4.320 0.000 0.000 0.217 46 A C 2.211 179.762 177.584 -0.056 0.000 1.175 46 A CA 0.797 52.796 52.037 -0.062 0.000 0.627 46 A CB -0.540 18.425 19.000 -0.058 0.000 0.815 46 A HN 0.223 nan 8.150 nan 0.000 0.443 47 L N -0.477 120.709 121.223 -0.061 0.000 2.093 47 L HA -0.036 4.304 4.340 0.000 0.000 0.208 47 L C 2.519 179.355 176.870 -0.058 0.000 1.085 47 L CA 2.416 57.222 54.840 -0.056 0.000 0.755 47 L CB -0.744 41.287 42.059 -0.046 0.000 0.904 47 L HN 0.311 nan 8.230 nan 0.000 0.435 48 S N -0.710 114.964 115.700 -0.043 0.000 2.368 48 S HA -0.185 4.285 4.470 0.000 0.000 0.225 48 S C 2.177 176.765 174.600 -0.020 0.000 1.030 48 S CA 1.264 59.453 58.200 -0.020 0.000 0.999 48 S CB -0.474 62.722 63.200 -0.007 0.000 0.844 48 S HN 0.672 nan 8.310 nan 0.000 0.459 49 A N 0.606 123.410 122.820 -0.026 0.000 1.865 49 A HA -0.114 4.206 4.320 0.000 0.000 0.217 49 A C 2.388 179.959 177.584 -0.021 0.000 1.191 49 A CA 2.463 54.490 52.037 -0.017 0.000 0.623 49 A CB -1.692 17.295 19.000 -0.022 0.000 0.826 49 A HN 0.589 nan 8.150 nan 0.000 0.444 50 T N 0.625 115.154 114.554 -0.040 0.000 2.684 50 T HA -0.125 4.226 4.350 0.000 0.000 0.267 50 T C 1.830 176.483 174.700 -0.078 0.000 1.036 50 T CA 1.627 63.697 62.100 -0.050 0.000 1.148 50 T CB -0.453 68.379 68.868 -0.059 0.000 0.863 50 T HN 0.383 nan 8.240 nan 0.000 0.436 51 L N 1.034 122.169 121.223 -0.146 0.000 2.027 51 L HA -0.070 4.270 4.340 0.000 0.000 0.206 51 L C 2.590 179.439 176.870 -0.036 0.000 1.074 51 L CA 1.014 55.674 54.840 -0.300 0.000 0.745 51 L CB -0.638 41.124 42.059 -0.495 0.000 0.898 51 L HN 0.214 nan 8.230 nan 0.000 0.433 52 N N 0.267 118.984 118.700 0.028 0.000 2.381 52 N HA -0.115 4.625 4.740 0.000 0.000 0.182 52 N C 1.794 177.350 175.510 0.076 0.000 1.025 52 N CA 1.345 54.451 53.050 0.093 0.000 0.888 52 N CB -0.008 38.529 38.487 0.083 0.000 0.965 52 N HN 0.337 nan 8.380 nan 0.000 0.438 53 A N 1.239 124.085 122.820 0.043 0.000 1.898 53 A HA -0.011 4.309 4.320 0.000 0.000 0.214 53 A C 2.267 179.884 177.584 0.055 0.000 1.183 53 A CA 0.712 52.773 52.037 0.040 0.000 0.622 53 A CB -0.215 18.797 19.000 0.019 0.000 0.824 53 A HN 0.154 nan 8.150 nan 0.000 0.444 54 R N -1.489 119.052 120.500 0.068 0.000 2.092 54 R HA 0.044 4.385 4.340 0.000 0.000 0.231 54 R C 0.752 177.127 176.300 0.126 0.000 1.119 54 R CA 1.110 57.271 56.100 0.101 0.000 0.970 54 R CB 0.023 30.412 30.300 0.148 0.000 0.864 54 R HN 0.352 nan 8.270 nan 0.000 0.440 55 R N 0.409 121.007 120.500 0.164 0.000 2.569 55 R HA 0.250 4.590 4.340 0.000 0.000 0.293 55 R C -2.828 173.562 176.300 0.150 0.000 1.186 55 R CA -1.946 54.238 56.100 0.140 0.000 0.956 55 R CB 1.734 32.107 30.300 0.122 0.000 1.196 55 R HN -0.167 nan 8.270 nan 0.000 0.444 56 P HA -0.027 nan 4.420 nan 0.000 0.264 56 P C -0.552 176.851 177.300 0.172 0.000 1.183 56 P CA 0.500 63.673 63.100 0.122 0.000 0.763 56 P CB 0.461 32.215 31.700 0.089 0.000 0.807 57 N N 1.404 120.233 118.700 0.215 0.000 2.735 57 N HA -0.187 4.553 4.740 0.000 0.000 0.248 57 N C 0.110 175.916 175.510 0.493 0.000 1.083 57 N CA 1.226 54.482 53.050 0.343 0.000 0.703 57 N CB -1.560 37.124 38.487 0.328 0.000 1.005 57 N HN 0.347 nan 8.380 nan 0.000 0.550 58 S N -2.197 113.730 115.700 0.379 0.000 2.568 58 S HA 0.693 5.163 4.470 0.000 0.000 0.232 58 S C 0.316 175.143 174.600 0.378 0.000 0.975 58 S CA 0.245 58.639 58.200 0.324 0.000 0.949 58 S CB 0.736 64.108 63.200 0.287 0.000 0.829 58 S HN 0.803 nan 8.310 nan 0.000 0.479 59 A N 1.260 124.365 122.820 0.474 0.000 2.566 59 A HA 0.754 5.074 4.320 0.000 0.000 0.297 59 A C -0.887 176.854 177.584 0.263 0.000 1.059 59 A CA -0.984 51.280 52.037 0.378 0.000 0.691 59 A CB 0.905 20.010 19.000 0.175 0.000 1.282 59 A HN 0.917 nan 8.150 nan 0.000 0.401 60 I N -1.271 119.429 120.570 0.217 0.000 3.191 60 I HA 0.951 5.121 4.170 0.000 0.000 0.313 60 I C -0.432 175.728 176.117 0.072 0.000 1.193 60 I CA -0.757 60.537 61.300 -0.011 0.000 0.968 60 I CB 2.617 40.410 38.000 -0.344 0.000 1.262 60 I HN 0.700 nan 8.210 nan 0.000 0.456 61 T N 0.826 115.415 114.554 0.058 0.000 2.841 61 T HA 0.771 5.121 4.350 0.000 0.000 0.285 61 T C -0.787 174.028 174.700 0.191 0.000 0.991 61 T CA -0.637 61.558 62.100 0.158 0.000 0.966 61 T CB 1.445 70.393 68.868 0.134 0.000 0.962 61 T HN 0.542 nan 8.240 nan 0.000 0.438 62 V N 3.406 123.436 119.914 0.194 0.000 2.540 62 V HA 0.563 4.683 4.120 0.000 0.000 0.302 62 V C -0.280 175.698 176.094 -0.192 0.000 1.035 62 V CA -0.857 61.486 62.300 0.072 0.000 0.873 62 V CB 1.756 33.634 31.823 0.092 0.000 0.992 62 V HN 0.937 nan 8.190 nan 0.000 0.428 63 Q N 2.643 122.214 119.800 -0.381 0.000 2.256 63 Q HA 0.812 5.152 4.340 0.000 0.000 0.257 63 Q C -0.754 175.085 176.000 -0.269 0.000 0.936 63 Q CA -0.346 54.992 55.803 -0.775 0.000 0.903 63 Q CB 1.916 30.233 28.738 -0.702 0.000 1.263 63 Q HN 1.028 nan 8.270 nan 0.000 0.440 64 A N 3.356 126.071 122.820 -0.175 0.000 2.565 64 A HA 0.296 4.616 4.320 0.000 0.000 0.298 64 A C -1.689 175.958 177.584 0.105 0.000 1.062 64 A CA -0.754 51.330 52.037 0.078 0.000 0.723 64 A CB 1.269 20.372 19.000 0.172 0.000 1.282 64 A HN 0.651 nan 8.150 nan 0.000 0.400 65 D N 2.051 122.439 120.400 -0.019 0.000 2.313 65 D HA 0.444 5.084 4.640 0.000 0.000 0.239 65 D C 0.457 176.679 176.300 -0.129 0.000 1.142 65 D CA -0.120 53.697 54.000 -0.305 0.000 0.847 65 D CB 0.771 41.504 40.800 -0.112 0.000 1.082 65 D HN 0.394 nan 8.370 nan 0.000 0.480 66 L N 2.396 123.536 121.223 -0.138 0.000 2.629 66 L HA 0.116 4.456 4.340 0.000 0.000 0.230 66 L C 1.135 178.018 176.870 0.021 0.000 1.151 66 L CA -0.190 54.635 54.840 -0.025 0.000 0.924 66 L CB -0.084 41.958 42.059 -0.028 0.000 1.137 66 L HN 0.262 nan 8.230 nan 0.000 0.457 67 S N 0.621 116.318 115.700 -0.004 0.000 2.572 67 S HA 0.003 4.473 4.470 0.000 0.000 0.279 67 S C 0.743 175.399 174.600 0.094 0.000 1.341 67 S CA -0.456 57.780 58.200 0.059 0.000 1.043 67 S CB 0.511 63.746 63.200 0.058 0.000 0.887 67 S HN 0.287 nan 8.310 nan 0.000 0.516 68 N N 3.120 121.894 118.700 0.124 0.000 3.127 68 N HA 0.143 4.884 4.740 0.000 0.000 0.317 68 N C -0.571 175.005 175.510 0.111 0.000 1.242 68 N CA -0.080 53.054 53.050 0.140 0.000 1.203 68 N CB -0.909 37.663 38.487 0.143 0.000 1.462 68 N HN 0.493 nan 8.380 nan 0.000 0.546 69 V N -2.086 117.884 119.914 0.095 0.000 3.078 69 V HA 0.891 5.011 4.120 0.000 0.000 0.311 69 V C -0.073 176.059 176.094 0.063 0.000 1.138 69 V CA -1.559 60.786 62.300 0.074 0.000 1.007 69 V CB 1.192 33.056 31.823 0.069 0.000 1.045 69 V HN 0.185 nan 8.190 nan 0.000 0.432 70 A N 1.775 124.625 122.820 0.051 0.000 2.354 70 A HA 0.788 5.109 4.320 0.000 0.000 0.269 70 A C 0.531 178.136 177.584 0.035 0.000 1.109 70 A CA 0.268 52.328 52.037 0.039 0.000 0.800 70 A CB 0.346 19.366 19.000 0.033 0.000 1.045 70 A HN 1.647 nan 8.150 nan 0.000 0.489 71 T N -0.335 114.235 114.554 0.027 0.000 2.944 71 T HA 0.688 5.038 4.350 0.000 0.000 0.284 71 T C 0.389 175.101 174.700 0.020 0.000 1.010 71 T CA -0.113 62.004 62.100 0.027 0.000 1.025 71 T CB 1.227 70.111 68.868 0.027 0.000 1.079 71 T HN 1.619 nan 8.240 nan 0.000 0.516 72 A N 2.812 125.645 122.820 0.022 0.000 2.561 72 A HA 0.436 4.756 4.320 0.000 0.000 0.234 72 A C -1.394 176.196 177.584 0.011 0.000 1.055 72 A CA -0.818 51.229 52.037 0.017 0.000 0.756 72 A CB -1.447 17.564 19.000 0.018 0.000 0.986 72 A HN 0.822 nan 8.150 nan 0.000 0.505 82 P HA 0.553 nan 4.420 nan 0.000 0.282 82 P C -0.690 176.614 177.300 0.005 0.000 1.249 82 P CA -0.358 62.748 63.100 0.010 0.000 0.806 82 P CB 1.262 32.971 31.700 0.015 0.000 0.984 83 V N 2.285 122.201 119.914 0.003 0.000 2.370 83 V HA 0.294 4.415 4.120 0.000 0.000 0.279 83 V C 1.061 177.153 176.094 -0.003 0.000 1.029 83 V CA -0.384 61.911 62.300 -0.008 0.000 0.870 83 V CB 0.827 32.640 31.823 -0.017 0.000 0.984 83 V HN 0.772 nan 8.190 nan 0.000 0.451 84 T N 2.293 116.842 114.554 -0.009 0.000 2.828 84 T HA 0.283 4.633 4.350 0.000 0.000 0.290 84 T C 1.062 175.752 174.700 -0.018 0.000 1.019 84 T CA -0.368 61.733 62.100 0.002 0.000 1.031 84 T CB 1.012 69.888 68.868 0.013 0.000 1.001 84 T HN 0.391 nan 8.240 nan 0.000 0.531 85 L N 0.870 122.107 121.223 0.022 0.000 2.083 85 L HA 0.077 4.417 4.340 0.000 0.000 0.209 85 L C 2.069 178.905 176.870 -0.056 0.000 1.083 85 L CA 1.684 56.556 54.840 0.054 0.000 0.752 85 L CB -1.426 40.757 42.059 0.207 0.000 0.899 85 L HN 0.786 nan 8.230 nan 0.000 0.433 86 F N 0.407 120.054 119.950 -0.505 0.000 2.069 86 F HA -0.230 4.297 4.527 0.000 0.000 0.298 86 F C 2.284 177.872 175.800 -0.353 0.000 1.113 86 F CA 2.295 59.786 58.000 -0.848 0.000 1.214 86 F CB -1.139 37.173 39.000 -1.146 0.000 0.978 86 F HN 0.118 nan 8.300 nan 0.000 0.474 87 T N 1.429 115.681 114.554 -0.505 0.000 2.635 87 T HA -0.224 4.126 4.350 0.000 0.000 0.267 87 T C 2.096 176.596 174.700 -0.333 0.000 1.040 87 T CA 1.896 63.709 62.100 -0.478 0.000 1.156 87 T CB -0.351 68.384 68.868 -0.222 0.000 0.863 87 T HN 0.275 nan 8.240 nan 0.000 0.430 88 R N 0.087 120.471 120.500 -0.193 0.000 2.117 88 R HA -0.089 4.251 4.340 0.000 0.000 0.243 88 R C 2.740 178.978 176.300 -0.104 0.000 1.143 88 R CA 1.401 57.437 56.100 -0.107 0.000 0.968 88 R CB -0.895 29.378 30.300 -0.045 0.000 0.863 88 R HN 0.411 nan 8.270 nan 0.000 0.444 89 C N -0.186 119.037 119.300 -0.129 0.000 2.466 89 C HA 0.028 4.488 4.460 0.000 0.000 0.278 89 C C 2.941 177.858 174.990 -0.120 0.000 1.288 89 C CA 0.583 59.561 59.018 -0.066 0.000 1.722 89 C CB -0.832 26.945 27.740 0.062 0.000 2.017 89 C HN 0.577 nan 8.230 nan 0.000 0.488 90 A N 0.516 123.147 122.820 -0.315 0.000 1.933 90 A HA -0.217 4.103 4.320 0.000 0.000 0.218 90 A C 1.981 179.477 177.584 -0.145 0.000 1.175 90 A CA 1.691 53.552 52.037 -0.294 0.000 0.628 90 A CB -0.577 18.088 19.000 -0.558 0.000 0.814 90 A HN 0.706 nan 8.150 nan 0.000 0.444 91 E N -0.272 119.844 120.200 -0.140 0.000 2.153 91 E HA -0.126 4.224 4.350 0.000 0.000 0.194 91 E C 1.893 178.493 176.600 0.001 0.000 0.988 91 E CA 0.859 57.221 56.400 -0.063 0.000 0.811 91 E CB -0.219 29.442 29.700 -0.064 0.000 0.746 91 E HN 0.623 nan 8.360 nan 0.000 0.466 92 L N 0.236 121.465 121.223 0.010 0.000 2.056 92 L HA -0.163 4.177 4.340 0.000 0.000 0.207 92 L C 2.407 179.344 176.870 0.111 0.000 1.078 92 L CA 0.842 55.720 54.840 0.063 0.000 0.749 92 L CB -0.362 41.724 42.059 0.044 0.000 0.901 92 L HN 0.095 nan 8.230 nan 0.000 0.433 93 V N 0.019 120.001 119.914 0.114 0.000 2.379 93 V HA -0.216 3.904 4.120 0.000 0.000 0.245 93 V C 2.762 179.006 176.094 0.250 0.000 1.044 93 V CA 1.578 63.998 62.300 0.200 0.000 1.036 93 V CB -0.760 31.177 31.823 0.191 0.000 0.664 93 V HN 0.450 nan 8.190 nan 0.000 0.453 94 A N 0.306 123.212 122.820 0.143 0.000 1.908 94 A HA -0.195 4.125 4.320 0.000 0.000 0.218 94 A C 2.420 180.106 177.584 0.170 0.000 1.181 94 A CA 2.196 54.315 52.037 0.137 0.000 0.627 94 A CB -0.823 18.198 19.000 0.034 0.000 0.818 94 A HN 0.595 nan 8.150 nan 0.000 0.445 95 A N -1.286 121.611 122.820 0.128 0.000 2.024 95 A HA -0.169 4.151 4.320 0.000 0.000 0.220 95 A C 2.256 179.924 177.584 0.139 0.000 1.164 95 A CA 1.708 53.806 52.037 0.102 0.000 0.643 95 A CB -1.146 17.898 19.000 0.073 0.000 0.806 95 A HN 0.616 nan 8.150 nan 0.000 0.451 96 C N -2.515 116.915 119.300 0.216 0.000 2.476 96 C HA -0.019 4.441 4.460 0.000 0.000 0.278 96 C C 2.448 177.556 174.990 0.196 0.000 1.274 96 C CA 0.840 60.018 59.018 0.267 0.000 1.713 96 C CB -1.517 26.353 27.740 0.217 0.000 2.039 96 C HN 0.725 nan 8.230 nan 0.000 0.484 97 Y N 0.896 121.286 120.300 0.149 0.000 2.242 97 Y HA -0.157 4.393 4.550 0.000 0.000 0.291 97 Y C 2.833 178.778 175.900 0.075 0.000 1.137 97 Y CA 1.890 60.054 58.100 0.108 0.000 1.181 97 Y CB -0.959 37.535 38.460 0.056 0.000 0.989 97 Y HN 0.241 nan 8.280 nan 0.000 0.527 98 T N -1.555 113.116 114.554 0.194 0.000 2.708 98 T HA -0.252 4.098 4.350 0.000 0.000 0.266 98 T C 1.556 176.263 174.700 0.012 0.000 1.037 98 T CA 2.066 64.218 62.100 0.086 0.000 1.146 98 T CB -0.391 68.513 68.868 0.061 0.000 0.865 98 T HN 0.447 nan 8.240 nan 0.000 0.435 99 H N -1.422 117.568 119.070 -0.134 0.000 2.415 99 H HA 0.052 4.609 4.556 0.000 0.000 0.297 99 H C 1.289 176.388 175.328 -0.382 0.000 1.048 99 H CA 1.232 57.050 56.048 -0.383 0.000 1.365 99 H CB 0.201 29.508 29.762 -0.758 0.000 1.421 99 H HN 0.339 nan 8.280 nan 0.000 0.533 100 W N -0.933 120.414 121.300 0.079 0.000 2.714 100 W HA 0.370 5.030 4.660 0.000 0.000 0.353 100 W C 1.080 177.572 176.519 -0.044 0.000 0.999 100 W CA 0.726 58.075 57.345 0.007 0.000 1.629 100 W CB 0.334 29.823 29.460 0.048 0.000 1.106 100 W HN 0.453 nan 8.180 nan 0.000 0.545 101 G N 2.396 111.285 108.800 0.147 0.000 2.162 101 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 101 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 101 G C 0.274 175.157 174.900 -0.029 0.000 0.976 101 G CA 0.782 45.942 45.100 0.099 0.000 0.655 101 G HN 0.358 nan 8.290 nan 0.000 0.533 102 R N -2.385 117.950 120.500 -0.274 0.000 2.712 102 R HA 0.683 5.023 4.340 0.000 0.000 0.272 102 R C -1.543 174.370 176.300 -0.645 0.000 1.032 102 R CA -0.459 55.303 56.100 -0.564 0.000 0.874 102 R CB 0.976 31.174 30.300 -0.170 0.000 1.256 102 R HN 0.685 nan 8.270 nan 0.000 0.468 103 C N 1.944 120.911 119.300 -0.555 0.000 2.892 103 C HA 0.374 4.834 4.460 0.000 0.000 0.360 103 C C -0.485 174.559 174.990 0.089 0.000 1.054 103 C CA -0.360 58.552 59.018 -0.176 0.000 1.326 103 C CB 0.411 28.063 27.740 -0.147 0.000 1.806 103 C HN 1.006 nan 8.230 nan 0.000 0.490 104 D N 2.032 122.565 120.400 0.222 0.000 2.324 104 D HA 0.192 4.832 4.640 0.000 0.000 0.212 104 D C 0.241 176.880 176.300 0.565 0.000 0.984 104 D CA 0.745 54.958 54.000 0.355 0.000 0.885 104 D CB 0.461 41.333 40.800 0.119 0.000 0.996 104 D HN 0.375 nan 8.370 nan 0.000 0.505 105 V N 1.291 121.458 119.914 0.421 0.000 2.656 105 V HA 0.451 4.571 4.120 0.000 0.000 0.307 105 V C -1.268 174.925 176.094 0.164 0.000 1.051 105 V CA -1.002 61.429 62.300 0.218 0.000 0.893 105 V CB 2.495 34.294 31.823 -0.040 0.000 0.999 105 V HN -0.037 nan 8.190 nan 0.000 0.426 106 L N 6.017 127.202 121.223 -0.063 0.000 2.356 106 L HA 0.791 5.131 4.340 0.000 0.000 0.277 106 L C -0.891 175.908 176.870 -0.119 0.000 0.996 106 L CA -0.181 54.596 54.840 -0.105 0.000 0.822 106 L CB 2.004 43.868 42.059 -0.324 0.000 1.256 106 L HN 0.411 nan 8.230 nan 0.000 0.413 107 V N 5.169 125.047 119.914 -0.061 0.000 2.325 107 V HA 0.432 4.552 4.120 0.000 0.000 0.280 107 V C -0.276 175.796 176.094 -0.036 0.000 1.016 107 V CA -0.729 61.538 62.300 -0.055 0.000 0.818 107 V CB 1.187 32.983 31.823 -0.044 0.000 1.019 107 V HN 0.723 nan 8.190 nan 0.000 0.434 108 N N 3.800 122.472 118.700 -0.047 0.000 2.508 108 N HA 0.087 4.827 4.740 0.000 0.000 0.253 108 N C 0.729 176.230 175.510 -0.015 0.000 1.145 108 N CA 0.176 53.205 53.050 -0.035 0.000 0.973 108 N CB 0.860 39.322 38.487 -0.043 0.000 1.305 108 N HN 0.762 nan 8.380 nan 0.000 0.506 109 N N 1.293 119.997 118.700 0.007 0.000 2.460 109 N HA 0.065 4.805 4.740 0.000 0.000 0.193 109 N C 0.191 175.733 175.510 0.053 0.000 1.080 109 N CA -0.200 52.866 53.050 0.027 0.000 0.869 109 N CB 0.311 38.820 38.487 0.037 0.000 1.201 109 N HN 0.401 nan 8.380 nan 0.000 0.457 110 A N 0.295 123.157 122.820 0.069 0.000 2.565 110 A HA 0.400 4.720 4.320 0.000 0.000 0.237 110 A C 0.037 177.677 177.584 0.093 0.000 1.053 110 A CA 0.529 52.631 52.037 0.108 0.000 0.755 110 A CB -0.124 18.951 19.000 0.125 0.000 0.980 110 A HN 0.310 nan 8.150 nan 0.000 0.506 111 S N 1.300 117.077 115.700 0.128 0.000 2.582 111 S HA 0.480 4.950 4.470 0.000 0.000 0.296 111 S C -0.490 174.228 174.600 0.196 0.000 1.118 111 S CA -0.068 58.219 58.200 0.145 0.000 0.947 111 S CB 0.371 63.657 63.200 0.144 0.000 1.131 111 S HN 1.702 nan 8.310 nan 0.000 0.453 112 S N 3.574 119.393 115.700 0.197 0.000 2.584 112 S HA 0.785 5.255 4.470 0.000 0.000 0.273 112 S C -0.714 174.008 174.600 0.203 0.000 1.311 112 S CA -0.571 57.763 58.200 0.223 0.000 1.034 112 S CB 0.884 64.228 63.200 0.240 0.000 0.939 112 S HN 1.005 nan 8.310 nan 0.000 0.513 113 F N 3.496 123.434 119.950 -0.021 0.000 3.034 113 F HA 0.544 5.071 4.527 0.000 0.000 0.371 113 F C -1.683 174.136 175.800 0.032 0.000 1.233 113 F CA -0.855 57.046 58.000 -0.164 0.000 1.134 113 F CB 0.646 39.504 39.000 -0.236 0.000 1.495 113 F HN 0.772 nan 8.300 nan 0.000 0.563 114 Y N 3.203 123.340 120.300 -0.270 0.000 2.656 114 Y HA 0.826 5.376 4.550 0.000 0.000 0.334 114 Y C -3.240 172.352 175.900 -0.514 0.000 1.179 114 Y CA -3.380 54.524 58.100 -0.327 0.000 1.050 114 Y CB 0.432 38.798 38.460 -0.156 0.000 1.308 114 Y HN 0.206 nan 8.280 nan 0.000 0.456 115 P HA 0.244 nan 4.420 nan 0.000 0.271 115 P C -0.469 176.673 177.300 -0.265 0.000 1.218 115 P CA -0.164 62.451 63.100 -0.807 0.000 0.780 115 P CB 0.808 32.093 31.700 -0.693 0.000 0.901 116 T N -0.607 113.811 114.554 -0.226 0.000 3.209 116 T HA 0.440 4.790 4.350 0.000 0.000 0.366 116 T C -2.799 171.862 174.700 -0.065 0.000 1.293 116 T CA -2.292 59.767 62.100 -0.068 0.000 1.417 116 T CB -0.025 68.841 68.868 -0.004 0.000 1.013 116 T HN 0.074 nan 8.240 nan 0.000 0.572 117 P HA 0.302 nan 4.420 nan 0.000 0.271 117 P C 0.679 177.971 177.300 -0.013 0.000 1.216 117 P CA -0.618 62.454 63.100 -0.047 0.000 0.776 117 P CB 0.893 32.565 31.700 -0.048 0.000 0.881 118 L N 1.086 122.309 121.223 0.000 0.000 2.492 118 L HA 0.118 4.458 4.340 0.000 0.000 0.223 118 L C 0.660 177.534 176.870 0.006 0.000 1.132 118 L CA 0.642 55.488 54.840 0.010 0.000 0.850 118 L CB -0.278 41.791 42.059 0.017 0.000 0.966 118 L HN 0.272 nan 8.230 nan 0.000 0.454 119 L N -0.557 120.667 121.223 0.002 0.000 2.386 119 L HA 0.438 4.778 4.340 0.000 0.000 0.271 119 L C -0.190 176.678 176.870 -0.003 0.000 0.993 119 L CA -0.981 53.859 54.840 0.002 0.000 0.819 119 L CB 1.838 43.900 42.059 0.004 0.000 1.294 119 L HN -0.067 nan 8.230 nan 0.000 0.414 132 D N -0.309 120.092 120.400 0.002 0.000 2.123 132 D HA 0.067 4.707 4.640 0.000 0.000 0.323 132 D C 1.718 178.022 176.300 0.007 0.000 1.075 132 D CA -0.186 53.815 54.000 0.002 0.000 0.892 132 D CB 0.483 41.283 40.800 0.001 0.000 1.716 132 D HN 0.216 nan 8.370 nan 0.000 0.531 133 R N 0.640 121.146 120.500 0.010 0.000 2.357 133 R HA 0.007 4.347 4.340 0.000 0.000 0.202 133 R C 1.471 177.783 176.300 0.020 0.000 1.047 133 R CA 0.596 56.705 56.100 0.015 0.000 1.034 133 R CB 0.247 30.556 30.300 0.014 0.000 0.875 133 R HN 0.118 nan 8.270 nan 0.000 0.473 134 E N 0.641 120.851 120.200 0.016 0.000 2.014 134 E HA -0.024 4.326 4.350 0.000 0.000 0.190 134 E C 1.665 178.278 176.600 0.022 0.000 0.980 134 E CA 1.429 57.840 56.400 0.018 0.000 0.807 134 E CB -0.406 29.300 29.700 0.010 0.000 0.770 134 E HN 0.246 nan 8.360 nan 0.000 0.451 135 A N 0.069 122.895 122.820 0.011 0.000 2.277 135 A HA -0.079 4.242 4.320 0.000 0.000 0.208 135 A C 1.908 179.515 177.584 0.037 0.000 1.202 135 A CA 1.213 53.256 52.037 0.009 0.000 0.762 135 A CB -0.529 18.462 19.000 -0.015 0.000 0.770 135 A HN 0.280 nan 8.150 nan 0.000 0.487 136 M N -1.582 118.042 119.600 0.040 0.000 2.508 136 M HA 0.192 4.672 4.480 0.000 0.000 0.238 136 M C 1.765 178.102 176.300 0.062 0.000 1.210 136 M CA 1.412 56.740 55.300 0.047 0.000 1.231 136 M CB 0.009 32.628 32.600 0.031 0.000 1.201 136 M HN 0.292 nan 8.290 nan 0.000 0.491 137 E N -0.612 119.620 120.200 0.052 0.000 2.152 137 E HA -0.147 4.203 4.350 0.000 0.000 0.192 137 E C 1.671 178.318 176.600 0.078 0.000 0.983 137 E CA 1.683 58.117 56.400 0.057 0.000 0.818 137 E CB 0.047 29.772 29.700 0.042 0.000 0.758 137 E HN 0.757 nan 8.360 nan 0.000 0.467 138 T N -1.743 112.860 114.554 0.081 0.000 2.904 138 T HA 0.058 4.408 4.350 0.000 0.000 0.267 138 T C 1.967 176.759 174.700 0.154 0.000 1.059 138 T CA 0.803 62.963 62.100 0.101 0.000 1.137 138 T CB 0.014 68.929 68.868 0.078 0.000 0.879 138 T HN 0.114 nan 8.240 nan 0.000 0.467 139 A N 1.731 124.657 122.820 0.175 0.000 1.873 139 A HA 0.009 4.329 4.320 0.000 0.000 0.215 139 A C 2.621 180.339 177.584 0.225 0.000 1.186 139 A CA 1.995 54.201 52.037 0.282 0.000 0.616 139 A CB -1.502 17.682 19.000 0.306 0.000 0.823 139 A HN 0.503 nan 8.150 nan 0.000 0.442 140 T N 0.365 115.029 114.554 0.183 0.000 2.652 140 T HA -0.106 4.244 4.350 0.000 0.000 0.267 140 T C 2.215 177.054 174.700 0.231 0.000 1.039 140 T CA 1.981 64.208 62.100 0.210 0.000 1.153 140 T CB -0.495 68.456 68.868 0.139 0.000 0.863 140 T HN 0.595 nan 8.240 nan 0.000 0.428 141 A N 1.067 123.987 122.820 0.167 0.000 1.969 141 A HA -0.110 4.210 4.320 0.000 0.000 0.218 141 A C 2.084 179.770 177.584 0.170 0.000 1.169 141 A CA 2.022 54.153 52.037 0.156 0.000 0.635 141 A CB -0.690 18.379 19.000 0.114 0.000 0.810 141 A HN 0.531 nan 8.150 nan 0.000 0.445 142 D N -0.119 120.388 120.400 0.179 0.000 2.077 142 D HA -0.093 4.547 4.640 0.000 0.000 0.196 142 D C 1.858 178.249 176.300 0.151 0.000 0.986 142 D CA 1.308 55.417 54.000 0.182 0.000 0.829 142 D CB -0.236 40.720 40.800 0.261 0.000 0.983 142 D HN 0.364 nan 8.370 nan 0.000 0.453 143 L N -0.818 120.477 121.223 0.119 0.000 2.046 143 L HA -0.100 4.240 4.340 0.000 0.000 0.208 143 L C 2.326 179.189 176.870 -0.012 0.000 1.077 143 L CA 0.777 55.621 54.840 0.006 0.000 0.747 143 L CB -0.393 41.610 42.059 -0.092 0.000 0.896 143 L HN 0.065 nan 8.230 nan 0.000 0.432 144 F N -0.056 119.908 119.950 0.022 0.000 2.259 144 F HA -0.036 4.491 4.527 0.000 0.000 0.298 144 F C 2.277 178.079 175.800 0.004 0.000 1.088 144 F CA 1.204 59.204 58.000 -0.000 0.000 1.358 144 F CB -0.574 38.422 39.000 -0.007 0.000 1.040 144 F HN -0.020 nan 8.300 nan 0.000 0.505 145 G N -0.882 108.043 108.800 0.209 0.000 2.404 145 G HA2 -0.213 3.747 3.960 0.000 0.000 0.213 145 G HA3 -0.213 3.747 3.960 0.000 0.000 0.213 145 G C 1.812 176.772 174.900 0.100 0.000 1.189 145 G CA 0.905 46.096 45.100 0.152 0.000 0.796 145 G HN 0.408 nan 8.290 nan 0.000 0.532 146 S N 1.039 116.787 115.700 0.080 0.000 2.368 146 S HA -0.105 4.365 4.470 0.000 0.000 0.225 146 S C 1.973 176.592 174.600 0.031 0.000 1.030 146 S CA 1.423 59.657 58.200 0.056 0.000 0.999 146 S CB -0.405 62.842 63.200 0.077 0.000 0.844 146 S HN 0.343 nan 8.310 nan 0.000 0.459 147 N N 1.276 119.977 118.700 0.002 0.000 2.424 147 N HA 0.302 5.042 4.740 0.000 0.000 0.178 147 N C 1.273 176.742 175.510 -0.068 0.000 1.060 147 N CA 1.025 54.041 53.050 -0.058 0.000 0.901 147 N CB 0.355 38.751 38.487 -0.152 0.000 0.979 147 N HN 0.657 nan 8.380 nan 0.000 0.451 148 A N -0.052 122.760 122.820 -0.014 0.000 1.703 148 A HA 0.245 4.565 4.320 0.000 0.000 0.211 148 A C 1.752 179.354 177.584 0.031 0.000 1.773 148 A CA -0.148 51.897 52.037 0.013 0.000 1.186 148 A CB -0.251 18.782 19.000 0.054 0.000 1.117 148 A HN -0.025 nan 8.150 nan 0.000 0.501 149 I N 1.463 122.063 120.570 0.050 0.000 2.179 149 I HA -0.189 3.981 4.170 0.000 0.000 0.242 149 I C 2.878 178.977 176.117 -0.031 0.000 1.088 149 I CA 1.610 62.875 61.300 -0.059 0.000 1.357 149 I CB -0.321 37.658 38.000 -0.035 0.000 1.051 149 I HN 0.362 nan 8.210 nan 0.000 0.409 150 A N 0.904 123.784 122.820 0.101 0.000 1.865 150 A HA -0.132 4.188 4.320 0.000 0.000 0.217 150 A C 0.235 177.881 177.584 0.102 0.000 1.191 150 A CA 1.943 54.078 52.037 0.163 0.000 0.623 150 A CB -2.106 16.957 19.000 0.105 0.000 0.826 150 A HN 0.264 nan 8.150 nan 0.000 0.444 151 P HA -0.223 nan 4.420 nan 0.000 0.216 151 P C 1.497 178.811 177.300 0.023 0.000 1.154 151 P CA 1.566 64.677 63.100 0.017 0.000 0.865 151 P CB -0.225 31.476 31.700 0.001 0.000 0.789 152 Y N -0.560 119.673 120.300 -0.112 0.000 2.097 152 Y HA -0.240 4.310 4.550 0.000 0.000 0.282 152 Y C 2.052 177.912 175.900 -0.067 0.000 1.152 152 Y CA 1.629 59.631 58.100 -0.164 0.000 1.136 152 Y CB -1.176 37.091 38.460 -0.323 0.000 0.975 152 Y HN -0.193 nan 8.280 nan 0.000 0.498 153 F N 0.054 119.956 119.950 -0.079 0.000 2.171 153 F HA -0.194 4.333 4.527 0.000 0.000 0.300 153 F C 2.303 178.074 175.800 -0.049 0.000 1.090 153 F CA 1.245 59.204 58.000 -0.067 0.000 1.293 153 F CB -1.152 37.984 39.000 0.228 0.000 1.013 153 F HN 0.101 nan 8.300 nan 0.000 0.486 154 L N -0.613 120.702 121.223 0.154 0.000 2.046 154 L HA -0.231 4.109 4.340 0.000 0.000 0.208 154 L C 2.421 179.330 176.870 0.064 0.000 1.077 154 L CA 1.180 56.077 54.840 0.095 0.000 0.747 154 L CB -0.601 41.490 42.059 0.054 0.000 0.896 154 L HN 0.092 nan 8.230 nan 0.000 0.432 155 I N -0.273 120.278 120.570 -0.032 0.000 2.179 155 I HA -0.334 3.836 4.170 0.000 0.000 0.242 155 I C 2.666 178.762 176.117 -0.035 0.000 1.088 155 I CA 1.353 62.619 61.300 -0.057 0.000 1.357 155 I CB -0.293 37.641 38.000 -0.110 0.000 1.051 155 I HN 0.225 nan 8.210 nan 0.000 0.409 156 K N 1.172 121.454 120.400 -0.197 0.000 2.020 156 K HA -0.244 4.076 4.320 0.000 0.000 0.212 156 K C 2.190 178.641 176.600 -0.248 0.000 1.050 156 K CA 1.865 57.979 56.287 -0.288 0.000 0.929 156 K CB -0.204 32.034 32.500 -0.437 0.000 0.714 156 K HN 0.317 nan 8.250 nan 0.000 0.443 157 A N 0.465 123.249 122.820 -0.061 0.000 1.883 157 A HA -0.188 4.132 4.320 0.000 0.000 0.217 157 A C 2.061 179.708 177.584 0.105 0.000 1.186 157 A CA 1.597 53.644 52.037 0.017 0.000 0.624 157 A CB -0.912 18.118 19.000 0.051 0.000 0.822 157 A HN 0.522 nan 8.150 nan 0.000 0.444 158 F N 0.984 120.940 119.950 0.009 0.000 2.095 158 F HA -0.125 4.402 4.527 0.000 0.000 0.298 158 F C 2.515 178.329 175.800 0.022 0.000 1.104 158 F CA 1.432 59.465 58.000 0.054 0.000 1.232 158 F CB -0.429 38.599 39.000 0.045 0.000 0.987 158 F HN 0.243 nan 8.300 nan 0.000 0.475 159 A N -0.790 122.202 122.820 0.287 0.000 1.930 159 A HA -0.181 4.139 4.320 0.000 0.000 0.217 159 A C 2.112 179.780 177.584 0.139 0.000 1.175 159 A CA 1.727 53.873 52.037 0.182 0.000 0.627 159 A CB -1.354 17.746 19.000 0.167 0.000 0.815 159 A HN 0.662 nan 8.150 nan 0.000 0.443 160 H N -0.958 118.106 119.070 -0.011 0.000 2.321 160 H HA -0.093 4.464 4.556 0.000 0.000 0.300 160 H C 2.367 177.627 175.328 -0.115 0.000 1.087 160 H CA 1.100 57.123 56.048 -0.042 0.000 1.319 160 H CB 0.121 29.881 29.762 -0.004 0.000 1.379 160 H HN 0.270 nan 8.280 nan 0.000 0.501 161 R N 0.576 121.042 120.500 -0.056 0.000 2.081 161 R HA -0.091 4.249 4.340 0.000 0.000 0.235 161 R C 2.465 178.648 176.300 -0.196 0.000 1.131 161 R CA 0.638 56.574 56.100 -0.273 0.000 0.960 161 R CB -0.949 29.013 30.300 -0.564 0.000 0.856 161 R HN 0.205 nan 8.270 nan 0.000 0.436 162 V N 1.464 121.254 119.914 -0.206 0.000 2.261 162 V HA -0.232 3.888 4.120 0.000 0.000 0.246 162 V C 2.584 178.606 176.094 -0.120 0.000 1.047 162 V CA 1.967 64.120 62.300 -0.246 0.000 1.015 162 V CB -1.024 30.476 31.823 -0.539 0.000 0.642 162 V HN 0.321 nan 8.190 nan 0.000 0.446 163 A N 0.558 123.322 122.820 -0.092 0.000 1.940 163 A HA -0.117 4.203 4.320 0.000 0.000 0.219 163 A C 2.345 179.896 177.584 -0.056 0.000 1.176 163 A CA 1.995 53.997 52.037 -0.059 0.000 0.631 163 A CB -1.117 17.850 19.000 -0.055 0.000 0.814 163 A HN 0.570 nan 8.150 nan 0.000 0.446 164 G N -1.343 107.414 108.800 -0.073 0.000 2.572 164 G HA2 0.157 4.117 3.960 0.000 0.000 0.216 164 G HA3 0.157 4.117 3.960 0.000 0.000 0.216 164 G C 0.683 175.568 174.900 -0.025 0.000 1.133 164 G CA 0.927 45.988 45.100 -0.065 0.000 0.791 164 G HN 0.409 nan 8.290 nan 0.000 0.538 165 T N 3.029 117.583 114.554 0.000 0.000 2.814 165 T HA 0.373 4.723 4.350 0.000 0.000 0.297 165 T C -2.417 172.329 174.700 0.077 0.000 0.956 165 T CA -0.840 61.305 62.100 0.074 0.000 1.123 165 T CB 1.655 70.605 68.868 0.137 0.000 0.902 165 T HN -0.068 nan 8.240 nan 0.000 0.528 166 P HA 0.133 nan 4.420 nan 0.000 0.264 166 P C 0.646 177.953 177.300 0.012 0.000 1.193 166 P CA -0.136 62.986 63.100 0.037 0.000 0.763 166 P CB 0.382 32.099 31.700 0.029 0.000 0.810 167 A N 5.541 128.360 122.820 -0.003 0.000 1.971 167 A HA -0.298 4.022 4.320 0.000 0.000 0.222 167 A C 1.912 179.484 177.584 -0.020 0.000 1.182 167 A CA 2.264 54.306 52.037 0.008 0.000 0.649 167 A CB -1.121 17.880 19.000 0.001 0.000 0.818 167 A HN 0.694 nan 8.150 nan 0.000 0.458 168 K N -1.011 119.317 120.400 -0.120 0.000 2.362 168 K HA -0.157 4.163 4.320 0.000 0.000 0.200 168 K C 0.750 177.224 176.600 -0.209 0.000 1.046 168 K CA 1.816 57.981 56.287 -0.204 0.000 0.952 168 K CB -0.390 31.927 32.500 -0.306 0.000 0.753 168 K HN 0.731 nan 8.250 nan 0.000 0.466 169 H N -0.270 118.828 119.070 0.048 0.000 2.674 169 H HA 0.285 4.841 4.556 0.000 0.000 0.274 169 H C -0.278 175.099 175.328 0.082 0.000 1.121 169 H CA -0.793 55.287 56.048 0.054 0.000 1.132 169 H CB 0.659 30.456 29.762 0.058 0.000 1.606 169 H HN -0.005 nan 8.280 nan 0.000 0.558 170 R N 0.745 121.355 120.500 0.182 0.000 2.531 170 R HA 0.268 4.608 4.340 0.000 0.000 0.273 170 R C 0.734 177.097 176.300 0.106 0.000 1.070 170 R CA -0.268 55.970 56.100 0.230 0.000 1.112 170 R CB 0.822 31.291 30.300 0.282 0.000 1.049 170 R HN 0.235 nan 8.270 nan 0.000 0.508 171 G N -0.559 108.225 108.800 -0.028 0.000 2.634 171 G HA2 0.067 4.027 3.960 0.000 0.000 0.255 171 G HA3 0.067 4.027 3.960 0.000 0.000 0.255 171 G C 0.664 175.364 174.900 -0.334 0.000 1.205 171 G CA -0.315 44.589 45.100 -0.327 0.000 0.884 171 G HN 0.687 nan 8.290 nan 0.000 0.549 172 T N -2.735 111.663 114.554 -0.261 0.000 3.054 172 T HA 0.185 4.535 4.350 0.000 0.000 0.255 172 T C 0.621 175.243 174.700 -0.131 0.000 1.035 172 T CA -0.187 61.829 62.100 -0.139 0.000 0.941 172 T CB 0.151 68.972 68.868 -0.077 0.000 1.026 172 T HN 0.373 nan 8.240 nan 0.000 0.533 173 N N 0.671 119.232 118.700 -0.233 0.000 2.697 173 N HA 0.230 4.970 4.740 0.000 0.000 0.253 173 N C -1.898 173.574 175.510 -0.063 0.000 1.604 173 N CA -0.610 52.379 53.050 -0.101 0.000 0.772 173 N CB 0.046 38.497 38.487 -0.059 0.000 1.267 173 N HN 0.215 nan 8.380 nan 0.000 0.510 174 Y N 0.508 120.885 120.300 0.129 0.000 2.402 174 Y HA 0.383 4.933 4.550 0.000 0.000 0.333 174 Y C 0.912 176.899 175.900 0.145 0.000 1.076 174 Y CA -0.023 58.206 58.100 0.215 0.000 1.299 174 Y CB 1.102 39.727 38.460 0.276 0.000 1.197 174 Y HN 0.209 nan 8.280 nan 0.000 0.517 175 S N 4.816 120.681 115.700 0.275 0.000 2.619 175 S HA 0.692 5.162 4.470 0.000 0.000 0.280 175 S C -1.220 173.334 174.600 -0.076 0.000 1.150 175 S CA -0.651 57.591 58.200 0.071 0.000 0.978 175 S CB 0.336 63.557 63.200 0.035 0.000 1.041 175 S HN 0.538 nan 8.310 nan 0.000 0.485 176 I N 5.226 125.702 120.570 -0.157 0.000 2.406 176 I HA 0.498 4.668 4.170 0.000 0.000 0.290 176 I C -0.720 175.313 176.117 -0.139 0.000 0.999 176 I CA -0.812 60.342 61.300 -0.243 0.000 1.124 176 I CB 1.594 39.382 38.000 -0.352 0.000 1.289 176 I HN 0.486 nan 8.210 nan 0.000 0.441 177 I N 5.605 126.103 120.570 -0.120 0.000 2.378 177 I HA 0.342 4.512 4.170 0.000 0.000 0.291 177 I C -0.454 175.621 176.117 -0.071 0.000 0.992 177 I CA -0.619 60.634 61.300 -0.078 0.000 1.154 177 I CB 1.468 39.432 38.000 -0.060 0.000 1.315 177 I HN 0.513 nan 8.210 nan 0.000 0.448 178 N N 6.895 125.560 118.700 -0.058 0.000 2.424 178 N HA 0.363 5.104 4.740 0.000 0.000 0.271 178 N C -0.428 175.059 175.510 -0.039 0.000 0.985 178 N CA -0.654 52.366 53.050 -0.051 0.000 0.921 178 N CB 1.827 40.283 38.487 -0.052 0.000 1.149 178 N HN 0.348 nan 8.380 nan 0.000 0.492 179 M N 2.744 122.324 119.600 -0.033 0.000 2.156 179 M HA 0.145 4.625 4.480 0.000 0.000 0.345 179 M C 0.743 177.021 176.300 -0.037 0.000 1.398 179 M CA -0.395 54.890 55.300 -0.025 0.000 1.148 179 M CB -0.213 32.380 32.600 -0.011 0.000 1.663 179 M HN 0.330 nan 8.290 nan 0.000 0.464 180 V N 0.066 119.957 119.914 -0.040 0.000 4.862 180 V HA 0.716 4.836 4.120 0.000 0.000 0.277 180 V C -0.322 175.744 176.094 -0.046 0.000 1.408 180 V CA -0.571 61.692 62.300 -0.061 0.000 0.789 180 V CB 1.514 33.300 31.823 -0.062 0.000 1.327 180 V HN 0.683 nan 8.190 nan 0.000 0.433 181 D N -1.410 118.961 120.400 -0.048 0.000 2.890 181 D HA 0.601 5.241 4.640 0.000 0.000 0.233 181 D C 0.451 176.742 176.300 -0.016 0.000 1.306 181 D CA 0.151 54.140 54.000 -0.018 0.000 0.929 181 D CB 2.127 42.927 40.800 0.001 0.000 1.512 181 D HN 0.819 nan 8.370 nan 0.000 0.568 182 A N 3.728 126.547 122.820 -0.002 0.000 2.015 182 A HA -0.104 4.216 4.320 0.000 0.000 0.219 182 A C 1.614 179.186 177.584 -0.021 0.000 1.163 182 A CA 1.017 53.051 52.037 -0.005 0.000 0.646 182 A CB -0.112 18.896 19.000 0.015 0.000 0.806 182 A HN 0.553 nan 8.150 nan 0.000 0.448 183 M N 0.212 119.803 119.600 -0.015 0.000 2.428 183 M HA 0.019 4.499 4.480 0.000 0.000 0.239 183 M C 1.780 178.062 176.300 -0.029 0.000 1.121 183 M CA 1.296 56.565 55.300 -0.052 0.000 1.019 183 M CB -1.277 31.291 32.600 -0.052 0.000 1.485 183 M HN 0.593 nan 8.290 nan 0.000 0.484 184 T N -2.179 112.369 114.554 -0.010 0.000 3.007 184 T HA -0.079 4.271 4.350 0.000 0.000 0.270 184 T C 1.512 176.202 174.700 -0.017 0.000 1.107 184 T CA 1.255 63.353 62.100 -0.004 0.000 1.118 184 T CB -0.375 68.471 68.868 -0.037 0.000 0.889 184 T HN 0.185 nan 8.240 nan 0.000 0.506 185 N N 1.527 120.208 118.700 -0.032 0.000 2.512 185 N HA 0.055 4.795 4.740 0.000 0.000 0.183 185 N C 0.331 175.820 175.510 -0.036 0.000 1.073 185 N CA 0.516 53.546 53.050 -0.032 0.000 0.911 185 N CB 0.009 38.474 38.487 -0.038 0.000 0.964 185 N HN 0.618 nan 8.380 nan 0.000 0.447 186 Q N -0.032 119.741 119.800 -0.046 0.000 3.122 186 Q HA 0.324 4.664 4.340 0.000 0.000 0.282 186 Q C -2.573 173.410 176.000 -0.028 0.000 0.947 186 Q CA -1.594 54.176 55.803 -0.054 0.000 0.812 186 Q CB 1.677 30.349 28.738 -0.110 0.000 1.333 186 Q HN 0.088 nan 8.270 nan 0.000 0.430 187 P HA -0.089 nan 4.420 nan 0.000 0.267 187 P C -0.797 176.545 177.300 0.070 0.000 1.200 187 P CA -0.432 62.701 63.100 0.055 0.000 0.772 187 P CB 0.574 32.315 31.700 0.067 0.000 0.855 188 L N 3.949 125.236 121.223 0.106 0.000 2.313 188 L HA 0.188 4.528 4.340 0.000 0.000 0.282 188 L C -0.240 176.764 176.870 0.225 0.000 1.092 188 L CA -0.513 54.394 54.840 0.111 0.000 0.831 188 L CB -0.269 41.766 42.059 -0.040 0.000 1.159 188 L HN 0.232 nan 8.230 nan 0.000 0.442 189 L N 6.393 127.731 121.223 0.191 0.000 2.628 189 L HA 0.316 4.656 4.340 0.000 0.000 0.274 189 L C 1.207 178.213 176.870 0.227 0.000 1.209 189 L CA 1.653 56.597 54.840 0.174 0.000 0.930 189 L CB 0.174 42.304 42.059 0.118 0.000 1.183 189 L HN 0.914 nan 8.230 nan 0.000 0.492 190 G N 3.146 112.027 108.800 0.135 0.000 2.175 190 G HA2 -0.332 3.628 3.960 0.000 0.000 0.244 190 G HA3 -0.332 3.628 3.960 0.000 0.000 0.244 190 G C 0.192 175.015 174.900 -0.129 0.000 0.982 190 G CA 0.317 45.412 45.100 -0.008 0.000 0.641 190 G HN 0.602 nan 8.290 nan 0.000 0.527 191 Y N 1.566 121.873 120.300 0.011 0.000 2.801 191 Y HA 0.360 4.910 4.550 0.000 0.000 0.318 191 Y C 2.279 178.227 175.900 0.080 0.000 1.073 191 Y CA 0.497 58.604 58.100 0.012 0.000 1.360 191 Y CB 0.061 38.526 38.460 0.009 0.000 1.220 191 Y HN 0.174 nan 8.280 nan 0.000 0.536 192 T N 0.157 114.791 114.554 0.134 0.000 2.653 192 T HA -0.254 4.096 4.350 0.000 0.000 0.268 192 T C 2.014 176.764 174.700 0.083 0.000 1.035 192 T CA 2.028 64.191 62.100 0.104 0.000 1.154 192 T CB -0.142 68.768 68.868 0.071 0.000 0.862 192 T HN 0.423 nan 8.240 nan 0.000 0.441 193 I N -0.389 120.222 120.570 0.068 0.000 2.252 193 I HA -0.129 4.042 4.170 0.000 0.000 0.245 193 I C 2.266 178.302 176.117 -0.134 0.000 1.102 193 I CA 1.310 62.620 61.300 0.017 0.000 1.385 193 I CB -0.430 37.614 38.000 0.073 0.000 1.064 193 I HN 0.246 nan 8.210 nan 0.000 0.414 194 Y N 1.880 122.103 120.300 -0.127 0.000 2.128 194 Y HA -0.321 4.229 4.550 0.000 0.000 0.284 194 Y C 2.656 178.501 175.900 -0.092 0.000 1.154 194 Y CA 2.334 60.373 58.100 -0.102 0.000 1.149 194 Y CB -0.703 37.808 38.460 0.086 0.000 0.976 194 Y HN 0.023 nan 8.280 nan 0.000 0.505 195 T N 1.187 115.740 114.554 -0.002 0.000 2.746 195 T HA -0.229 4.121 4.350 0.000 0.000 0.267 195 T C 1.918 176.497 174.700 -0.201 0.000 1.039 195 T CA 2.003 64.040 62.100 -0.104 0.000 1.142 195 T CB -0.323 68.595 68.868 0.083 0.000 0.866 195 T HN 0.392 nan 8.240 nan 0.000 0.444 196 M N 0.774 120.277 119.600 -0.161 0.000 2.117 196 M HA -0.079 4.401 4.480 0.000 0.000 0.262 196 M C 2.806 178.906 176.300 -0.333 0.000 1.065 196 M CA 1.628 56.848 55.300 -0.134 0.000 1.114 196 M CB -0.456 32.166 32.600 0.038 0.000 1.361 196 M HN 0.311 nan 8.290 nan 0.000 0.408 197 A N 0.236 122.622 122.820 -0.723 0.000 1.908 197 A HA -0.166 4.154 4.320 0.000 0.000 0.218 197 A C 2.130 179.444 177.584 -0.449 0.000 1.181 197 A CA 1.529 53.064 52.037 -0.836 0.000 0.627 197 A CB -0.429 18.035 19.000 -0.894 0.000 0.818 197 A HN 0.263 nan 8.150 nan 0.000 0.445 198 K N -0.447 119.662 120.400 -0.484 0.000 2.097 198 K HA -0.076 4.244 4.320 0.000 0.000 0.205 198 K C 2.095 178.566 176.600 -0.215 0.000 1.050 198 K CA 1.192 57.257 56.287 -0.370 0.000 0.938 198 K CB -1.113 31.101 32.500 -0.477 0.000 0.718 198 K HN 0.475 nan 8.250 nan 0.000 0.442 199 G N 1.116 109.807 108.800 -0.182 0.000 2.422 199 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 199 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 199 G C 1.690 176.548 174.900 -0.070 0.000 1.146 199 G CA 1.187 46.228 45.100 -0.099 0.000 0.769 199 G HN 0.378 nan 8.290 nan 0.000 0.547 200 A N 0.276 123.056 122.820 -0.066 0.000 1.898 200 A HA 0.112 4.432 4.320 0.000 0.000 0.216 200 A C 2.329 179.886 177.584 -0.045 0.000 1.181 200 A CA 1.548 53.572 52.037 -0.022 0.000 0.620 200 A CB -0.419 18.619 19.000 0.063 0.000 0.819 200 A HN 0.377 nan 8.150 nan 0.000 0.442 201 L N 0.196 121.373 121.223 -0.078 0.000 2.046 201 L HA -0.155 4.185 4.340 0.000 0.000 0.208 201 L C 2.188 179.024 176.870 -0.056 0.000 1.077 201 L CA 2.338 57.137 54.840 -0.068 0.000 0.747 201 L CB -0.753 41.248 42.059 -0.097 0.000 0.896 201 L HN 0.529 nan 8.230 nan 0.000 0.432 202 E N -0.925 119.237 120.200 -0.064 0.000 2.058 202 E HA -0.198 4.152 4.350 0.000 0.000 0.194 202 E C 2.067 178.644 176.600 -0.037 0.000 0.997 202 E CA 1.059 57.429 56.400 -0.050 0.000 0.801 202 E CB -0.536 29.133 29.700 -0.052 0.000 0.746 202 E HN 0.668 nan 8.360 nan 0.000 0.450 203 G N 1.377 110.156 108.800 -0.036 0.000 2.440 203 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 203 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 203 G C 1.540 176.427 174.900 -0.021 0.000 1.154 203 G CA 0.819 45.902 45.100 -0.028 0.000 0.767 203 G HN 0.184 nan 8.290 nan 0.000 0.552 204 L N 1.103 122.315 121.223 -0.018 0.000 2.046 204 L HA -0.022 4.318 4.340 0.000 0.000 0.208 204 L C 2.836 179.705 176.870 -0.003 0.000 1.077 204 L CA 2.738 57.581 54.840 0.005 0.000 0.747 204 L CB -1.189 40.882 42.059 0.020 0.000 0.896 204 L HN 0.195 nan 8.230 nan 0.000 0.432 205 T N -0.043 114.500 114.554 -0.020 0.000 2.665 205 T HA -0.233 4.117 4.350 0.000 0.000 0.268 205 T C 1.994 176.681 174.700 -0.022 0.000 1.035 205 T CA 2.037 64.121 62.100 -0.027 0.000 1.151 205 T CB -0.248 68.600 68.868 -0.032 0.000 0.862 205 T HN 0.411 nan 8.240 nan 0.000 0.438 206 R N 0.438 120.926 120.500 -0.019 0.000 2.073 206 R HA 0.049 4.390 4.340 0.000 0.000 0.229 206 R C 2.987 179.281 176.300 -0.011 0.000 1.120 206 R CA 1.242 57.331 56.100 -0.017 0.000 0.967 206 R CB -0.505 29.785 30.300 -0.017 0.000 0.862 206 R HN 0.242 nan 8.270 nan 0.000 0.436 207 S N 0.569 116.267 115.700 -0.004 0.000 2.356 207 S HA -0.125 4.345 4.470 0.000 0.000 0.223 207 S C 2.050 176.657 174.600 0.013 0.000 1.032 207 S CA 1.294 59.498 58.200 0.006 0.000 1.005 207 S CB -0.116 63.092 63.200 0.013 0.000 0.867 207 S HN 0.439 nan 8.310 nan 0.000 0.449 208 A N 1.236 124.064 122.820 0.013 0.000 1.930 208 A HA 0.218 4.538 4.320 0.000 0.000 0.217 208 A C 2.417 180.000 177.584 -0.003 0.000 1.175 208 A CA 1.778 53.821 52.037 0.009 0.000 0.627 208 A CB -1.290 17.708 19.000 -0.004 0.000 0.815 208 A HN 0.697 nan 8.150 nan 0.000 0.443 209 A N -0.388 122.424 122.820 -0.013 0.000 1.883 209 A HA -0.088 4.232 4.320 0.000 0.000 0.217 209 A C 2.178 179.753 177.584 -0.015 0.000 1.186 209 A CA 1.790 53.815 52.037 -0.020 0.000 0.624 209 A CB -0.648 18.335 19.000 -0.029 0.000 0.822 209 A HN 0.664 nan 8.150 nan 0.000 0.444 210 L N -0.356 120.860 121.223 -0.011 0.000 2.027 210 L HA -0.116 4.224 4.340 0.000 0.000 0.206 210 L C 2.381 179.252 176.870 0.002 0.000 1.074 210 L CA 2.622 57.457 54.840 -0.008 0.000 0.745 210 L CB -0.430 41.625 42.059 -0.007 0.000 0.898 210 L HN 0.588 nan 8.230 nan 0.000 0.433 211 E N -0.703 119.503 120.200 0.010 0.000 2.106 211 E HA -0.165 4.185 4.350 0.000 0.000 0.192 211 E C 1.933 178.547 176.600 0.023 0.000 0.984 211 E CA 1.103 57.515 56.400 0.020 0.000 0.806 211 E CB -0.081 29.637 29.700 0.031 0.000 0.750 211 E HN 0.583 nan 8.360 nan 0.000 0.458 212 L N -0.065 121.171 121.223 0.022 0.000 2.592 212 L HA 0.243 4.583 4.340 0.000 0.000 0.227 212 L C 2.281 179.167 176.870 0.027 0.000 1.127 212 L CA 0.201 55.058 54.840 0.029 0.000 0.884 212 L CB -0.057 42.024 42.059 0.036 0.000 1.065 212 L HN 0.146 nan 8.230 nan 0.000 0.457 213 A N 1.590 124.418 122.820 0.014 0.000 1.917 213 A HA -0.140 4.180 4.320 0.000 0.000 0.219 213 A C 0.007 177.603 177.584 0.020 0.000 1.182 213 A CA 1.690 53.732 52.037 0.008 0.000 0.633 213 A CB -1.681 17.312 19.000 -0.011 0.000 0.819 213 A HN 0.292 nan 8.150 nan 0.000 0.448 214 P HA -0.085 nan 4.420 nan 0.000 0.221 214 P C 0.861 178.182 177.300 0.035 0.000 1.145 214 P CA 0.840 63.955 63.100 0.025 0.000 0.795 214 P CB -0.079 31.633 31.700 0.019 0.000 0.775 215 L N -1.145 120.101 121.223 0.038 0.000 2.653 215 L HA 0.153 4.493 4.340 0.000 0.000 0.231 215 L C 0.450 177.375 176.870 0.092 0.000 1.153 215 L CA 0.093 54.960 54.840 0.045 0.000 0.933 215 L CB -0.625 41.438 42.059 0.007 0.000 1.175 215 L HN -0.027 nan 8.230 nan 0.000 0.473 216 Q N -0.216 119.639 119.800 0.092 0.000 2.494 216 Q HA -0.208 4.132 4.340 0.000 0.000 0.272 216 Q C -0.095 176.011 176.000 0.177 0.000 1.145 216 Q CA 0.743 56.620 55.803 0.123 0.000 0.943 216 Q CB -1.967 26.858 28.738 0.145 0.000 1.338 216 Q HN 0.508 nan 8.270 nan 0.000 0.492 217 I N 1.682 122.335 120.570 0.138 0.000 2.297 217 I HA 0.219 4.389 4.170 0.000 0.000 0.291 217 I C 0.647 176.813 176.117 0.083 0.000 1.033 217 I CA -0.260 61.140 61.300 0.167 0.000 1.253 217 I CB 0.772 38.858 38.000 0.143 0.000 1.396 217 I HN -0.003 nan 8.210 nan 0.000 0.476 218 R N 5.260 125.804 120.500 0.073 0.000 2.410 218 R HA 0.610 4.951 4.340 0.000 0.000 0.288 218 R C -1.001 175.285 176.300 -0.023 0.000 1.051 218 R CA -0.654 55.453 56.100 0.012 0.000 1.021 218 R CB 1.489 31.791 30.300 0.004 0.000 1.032 218 R HN 0.333 nan 8.270 nan 0.000 0.481 219 V N 3.405 123.296 119.914 -0.038 0.000 2.447 219 V HA 0.336 4.456 4.120 0.000 0.000 0.292 219 V C -0.428 175.639 176.094 -0.045 0.000 1.021 219 V CA -0.906 61.360 62.300 -0.056 0.000 0.850 219 V CB 1.344 33.132 31.823 -0.058 0.000 1.005 219 V HN 0.783 nan 8.190 nan 0.000 0.426 220 N N 2.083 120.756 118.700 -0.046 0.000 2.701 220 N HA 0.773 5.513 4.740 0.000 0.000 0.290 220 N C -0.312 175.180 175.510 -0.031 0.000 1.338 220 N CA -0.369 52.663 53.050 -0.030 0.000 0.799 220 N CB 2.804 41.281 38.487 -0.017 0.000 1.491 220 N HN 0.800 nan 8.380 nan 0.000 0.540 221 G N -0.416 108.373 108.800 -0.019 0.000 2.591 221 G HA2 0.565 4.526 3.960 0.000 0.000 0.306 221 G HA3 0.565 4.526 3.960 0.000 0.000 0.306 221 G C -1.334 173.562 174.900 -0.007 0.000 1.334 221 G CA -0.282 44.806 45.100 -0.020 0.000 0.981 221 G HN 0.247 nan 8.290 nan 0.000 0.491 222 V N 0.754 120.663 119.914 -0.009 0.000 2.448 222 V HA 0.762 4.882 4.120 0.000 0.000 0.295 222 V C 0.504 176.595 176.094 -0.006 0.000 1.025 222 V CA -0.442 61.859 62.300 0.002 0.000 0.859 222 V CB 1.819 33.647 31.823 0.009 0.000 0.988 222 V HN 1.021 nan 8.190 nan 0.000 0.431 223 G N 5.944 114.743 108.800 -0.002 0.000 2.671 223 G HA2 0.654 4.614 3.960 0.000 0.000 0.318 223 G HA3 0.654 4.614 3.960 0.000 0.000 0.318 223 G C -3.012 171.889 174.900 0.003 0.000 1.250 223 G CA -1.431 43.665 45.100 -0.006 0.000 1.028 223 G HN 0.490 nan 8.290 nan 0.000 0.501 224 P HA 0.247 nan 4.420 nan 0.000 0.274 224 P C 0.876 178.186 177.300 0.017 0.000 1.237 224 P CA -0.067 63.036 63.100 0.004 0.000 0.793 224 P CB 1.963 33.656 31.700 -0.012 0.000 0.977 225 G N 1.143 109.966 108.800 0.038 0.000 2.728 225 G HA2 0.249 4.209 3.960 0.000 0.000 0.223 225 G HA3 0.249 4.209 3.960 0.000 0.000 0.223 225 G C -0.475 174.463 174.900 0.063 0.000 1.379 225 G CA -0.049 45.114 45.100 0.105 0.000 0.870 225 G HN 0.379 nan 8.290 nan 0.000 0.591 226 L N 1.922 123.143 121.223 -0.004 0.000 2.377 226 L HA 0.531 4.871 4.340 0.000 0.000 0.270 226 L C -1.090 175.744 176.870 -0.060 0.000 0.991 226 L CA -0.357 54.442 54.840 -0.069 0.000 0.851 226 L CB 2.250 44.208 42.059 -0.168 0.000 1.218 226 L HN 0.084 nan 8.230 nan 0.000 0.420 227 S N 1.247 116.920 115.700 -0.045 0.000 2.532 227 S HA 0.389 4.860 4.470 0.000 0.000 0.299 227 S C 0.217 174.817 174.600 -0.000 0.000 1.105 227 S CA -0.634 57.554 58.200 -0.020 0.000 1.018 227 S CB 2.327 65.519 63.200 -0.013 0.000 1.021 227 S HN 0.381 nan 8.310 nan 0.000 0.483 228 V N 1.936 121.867 119.914 0.029 0.000 5.578 228 V HA -0.206 3.915 4.120 0.000 0.000 0.275 228 V C 0.277 176.432 176.094 0.100 0.000 0.642 228 V CA 0.182 62.523 62.300 0.068 0.000 0.613 228 V CB -1.862 29.988 31.823 0.046 0.000 0.301 228 V HN 0.765 nan 8.190 nan 0.000 0.782 229 L N 1.464 122.767 121.223 0.133 0.000 2.559 229 L HA 0.199 4.539 4.340 0.000 0.000 0.274 229 L C 0.568 177.633 176.870 0.325 0.000 1.205 229 L CA 0.775 55.725 54.840 0.183 0.000 0.907 229 L CB 0.948 43.070 42.059 0.104 0.000 1.153 229 L HN 0.229 nan 8.230 nan 0.000 0.490 230 V N 5.679 125.707 119.914 0.190 0.000 2.529 230 V HA 0.041 4.161 4.120 0.000 0.000 0.292 230 V C 0.763 176.907 176.094 0.084 0.000 1.028 230 V CA 0.081 62.450 62.300 0.114 0.000 1.074 230 V CB 0.652 32.520 31.823 0.075 0.000 0.958 230 V HN 0.915 nan 8.190 nan 0.000 0.481 231 D N 3.373 123.679 120.400 -0.157 0.000 2.434 231 D HA -0.054 4.586 4.640 0.000 0.000 0.232 231 D C 0.460 176.605 176.300 -0.259 0.000 1.166 231 D CA -0.271 53.428 54.000 -0.502 0.000 0.830 231 D CB -0.020 40.201 40.800 -0.964 0.000 0.960 231 D HN 0.714 nan 8.370 nan 0.000 0.497 232 D N 1.309 121.648 120.400 -0.102 0.000 2.801 232 D HA 0.084 4.724 4.640 0.000 0.000 0.232 232 D C 0.542 176.831 176.300 -0.019 0.000 1.128 232 D CA -0.238 53.728 54.000 -0.056 0.000 1.003 232 D CB -0.366 40.422 40.800 -0.019 0.000 1.110 232 D HN 0.438 nan 8.370 nan 0.000 0.477 233 M N -2.641 116.943 119.600 -0.026 0.000 3.147 233 M HA 0.491 4.971 4.480 0.000 0.000 0.276 233 M C -3.186 173.132 176.300 0.030 0.000 1.211 233 M CA -1.745 53.572 55.300 0.029 0.000 0.820 233 M CB 0.948 33.600 32.600 0.086 0.000 1.621 233 M HN -0.384 nan 8.290 nan 0.000 0.507 234 P HA 0.265 nan 4.420 nan 0.000 0.268 234 P C -2.121 175.244 177.300 0.109 0.000 1.204 234 P CA -0.805 62.333 63.100 0.064 0.000 0.768 234 P CB -0.096 31.646 31.700 0.071 0.000 0.842 235 P HA -0.276 nan 4.420 nan 0.000 0.217 235 P C 1.078 178.525 177.300 0.245 0.000 1.151 235 P CA 1.836 65.022 63.100 0.144 0.000 0.849 235 P CB -0.191 31.556 31.700 0.077 0.000 0.787 236 A N -0.348 122.570 122.820 0.163 0.000 1.898 236 A HA -0.088 4.232 4.320 0.000 0.000 0.216 236 A C 2.472 180.152 177.584 0.160 0.000 1.181 236 A CA 1.577 53.698 52.037 0.140 0.000 0.620 236 A CB -1.521 17.533 19.000 0.090 0.000 0.819 236 A HN 0.073 nan 8.150 nan 0.000 0.442 237 V N -2.190 117.836 119.914 0.186 0.000 2.515 237 V HA -0.234 3.886 4.120 0.000 0.000 0.250 237 V C 2.134 178.443 176.094 0.359 0.000 1.058 237 V CA 1.775 64.210 62.300 0.225 0.000 1.064 237 V CB -0.802 31.151 31.823 0.218 0.000 0.675 237 V HN 0.864 nan 8.190 nan 0.000 0.461 238 W N 0.995 122.373 121.300 0.131 0.000 2.418 238 W HA -0.072 4.588 4.660 0.000 0.000 0.292 238 W C 2.334 178.912 176.519 0.099 0.000 1.213 238 W CA 1.253 58.659 57.345 0.101 0.000 1.283 238 W CB 0.077 29.557 29.460 0.033 0.000 1.119 238 W HN 0.154 nan 8.180 nan 0.000 0.542 239 E N -0.366 119.920 120.200 0.143 0.000 2.274 239 E HA -0.061 4.289 4.350 0.000 0.000 0.194 239 E C 2.287 178.841 176.600 -0.077 0.000 0.996 239 E CA 1.198 57.566 56.400 -0.054 0.000 0.840 239 E CB -0.756 28.988 29.700 0.074 0.000 0.772 239 E HN 0.456 nan 8.360 nan 0.000 0.491 240 G N 0.471 109.272 108.800 0.002 0.000 2.402 240 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 240 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 240 G C 1.243 176.064 174.900 -0.133 0.000 1.162 240 G CA 0.805 45.874 45.100 -0.052 0.000 0.777 240 G HN 0.289 nan 8.290 nan 0.000 0.539 241 H N 0.972 119.960 119.070 -0.136 0.000 2.261 241 H HA -0.027 4.529 4.556 0.000 0.000 0.301 241 H C 2.806 177.955 175.328 -0.297 0.000 1.067 241 H CA 1.841 57.783 56.048 -0.176 0.000 1.297 241 H CB -0.134 29.532 29.762 -0.160 0.000 1.377 241 H HN 0.396 nan 8.280 nan 0.000 0.492 242 R N 0.487 120.818 120.500 -0.280 0.000 2.127 242 R HA -0.116 4.224 4.340 0.000 0.000 0.238 242 R C 2.198 178.338 176.300 -0.267 0.000 1.134 242 R CA 1.552 57.435 56.100 -0.363 0.000 0.975 242 R CB -0.627 29.349 30.300 -0.540 0.000 0.865 242 R HN 0.350 nan 8.270 nan 0.000 0.447 243 S N 0.427 116.004 115.700 -0.204 0.000 2.515 243 S HA 0.025 4.495 4.470 0.000 0.000 0.231 243 S C 1.365 175.891 174.600 -0.123 0.000 0.987 243 S CA 0.316 58.433 58.200 -0.137 0.000 0.936 243 S CB 0.094 63.237 63.200 -0.095 0.000 0.766 243 S HN 0.164 nan 8.310 nan 0.000 0.528 244 K N 1.371 121.676 120.400 -0.158 0.000 2.366 244 K HA 0.257 4.577 4.320 0.000 0.000 0.198 244 K C 0.339 176.866 176.600 -0.121 0.000 1.044 244 K CA 0.062 56.289 56.287 -0.099 0.000 0.973 244 K CB -0.763 31.716 32.500 -0.035 0.000 0.767 244 K HN 0.358 nan 8.250 nan 0.000 0.475 245 V N 4.056 123.808 119.914 -0.270 0.000 2.479 245 V HA 0.007 4.127 4.120 0.000 0.000 0.281 245 V C -1.477 174.557 176.094 -0.101 0.000 1.031 245 V CA -0.843 61.324 62.300 -0.222 0.000 1.038 245 V CB 0.854 32.517 31.823 -0.266 0.000 0.981 245 V HN 0.039 nan 8.190 nan 0.000 0.478 246 P HA -0.085 nan 4.420 nan 0.000 0.215 246 P C 0.350 177.577 177.300 -0.122 0.000 1.153 246 P CA 0.568 63.631 63.100 -0.061 0.000 0.853 246 P CB 0.212 31.889 31.700 -0.038 0.000 0.788 247 L N -0.227 120.880 121.223 -0.193 0.000 2.278 247 L HA 0.179 4.520 4.340 0.000 0.000 0.287 247 L C -0.013 176.619 176.870 -0.396 0.000 1.072 247 L CA -0.214 54.378 54.840 -0.414 0.000 0.819 247 L CB -0.924 40.804 42.059 -0.553 0.000 1.176 247 L HN 0.101 nan 8.230 nan 0.000 0.435 248 Y N 2.004 122.278 120.300 -0.044 0.000 4.784 248 Y HA -0.372 4.178 4.550 0.000 0.000 0.278 248 Y C 1.121 176.980 175.900 -0.068 0.000 0.980 248 Y CA 0.706 58.776 58.100 -0.050 0.000 1.845 248 Y CB -2.276 36.155 38.460 -0.049 0.000 1.177 248 Y HN 0.725 nan 8.280 nan 0.000 0.460 249 Q N -0.399 119.411 119.800 0.016 0.000 2.451 249 Q HA -0.209 4.131 4.340 0.000 0.000 0.305 249 Q C 0.258 176.213 176.000 -0.074 0.000 1.345 249 Q CA 1.712 57.486 55.803 -0.047 0.000 0.854 249 Q CB -1.128 27.588 28.738 -0.037 0.000 1.162 249 Q HN 0.840 nan 8.270 nan 0.000 0.440 250 R N -1.328 119.127 120.500 -0.075 0.000 2.712 250 R HA 0.570 4.910 4.340 0.000 0.000 0.272 250 R C -1.533 174.688 176.300 -0.131 0.000 1.032 250 R CA -0.866 55.158 56.100 -0.127 0.000 0.874 250 R CB 0.974 31.235 30.300 -0.065 0.000 1.256 250 R HN 0.016 nan 8.270 nan 0.000 0.468 251 D N 1.148 121.441 120.400 -0.178 0.000 2.360 251 D HA 0.104 4.744 4.640 0.000 0.000 0.242 251 D C -0.147 176.127 176.300 -0.044 0.000 1.184 251 D CA -0.308 53.615 54.000 -0.128 0.000 0.930 251 D CB 1.172 41.892 40.800 -0.134 0.000 1.161 251 D HN 0.617 nan 8.370 nan 0.000 0.447 252 S N -0.226 115.462 115.700 -0.020 0.000 2.632 252 S HA 0.385 4.855 4.470 0.000 0.000 0.267 252 S C 0.348 174.953 174.600 0.008 0.000 1.276 252 S CA -0.681 57.524 58.200 0.009 0.000 0.998 252 S CB 0.855 64.067 63.200 0.020 0.000 0.953 252 S HN 0.679 nan 8.310 nan 0.000 0.547 253 S N 0.938 116.643 115.700 0.008 0.000 2.645 253 S HA 0.593 5.063 4.470 0.000 0.000 0.266 253 S C 1.303 175.910 174.600 0.012 0.000 1.258 253 S CA -0.426 57.780 58.200 0.009 0.000 0.990 253 S CB 0.622 63.821 63.200 -0.002 0.000 0.967 253 S HN 1.324 nan 8.310 nan 0.000 0.556 254 A N 1.427 124.256 122.820 0.014 0.000 1.930 254 A HA 0.224 4.544 4.320 0.000 0.000 0.217 254 A C 2.366 179.958 177.584 0.015 0.000 1.175 254 A CA 1.564 53.609 52.037 0.015 0.000 0.627 254 A CB -1.640 17.369 19.000 0.016 0.000 0.815 254 A HN 1.327 nan 8.150 nan 0.000 0.443 255 A N -0.002 122.826 122.820 0.013 0.000 1.902 255 A HA -0.184 4.136 4.320 0.000 0.000 0.217 255 A C 1.838 179.432 177.584 0.017 0.000 1.181 255 A CA 1.646 53.692 52.037 0.015 0.000 0.623 255 A CB -0.596 18.411 19.000 0.011 0.000 0.818 255 A HN 0.611 nan 8.150 nan 0.000 0.443 256 E N -0.605 119.604 120.200 0.014 0.000 2.273 256 E HA -0.137 4.214 4.350 0.000 0.000 0.198 256 E C 1.762 178.376 176.600 0.024 0.000 1.002 256 E CA 1.303 57.715 56.400 0.020 0.000 0.828 256 E CB -0.143 29.572 29.700 0.025 0.000 0.747 256 E HN 0.492 nan 8.360 nan 0.000 0.491 257 V N 0.111 120.038 119.914 0.021 0.000 2.521 257 V HA -0.161 3.959 4.120 0.000 0.000 0.239 257 V C 2.356 178.464 176.094 0.024 0.000 1.053 257 V CA 1.334 63.647 62.300 0.021 0.000 1.073 257 V CB -0.189 31.642 31.823 0.014 0.000 0.746 257 V HN 0.324 nan 8.190 nan 0.000 0.476 258 S N 0.407 116.120 115.700 0.022 0.000 2.383 258 S HA -0.296 4.174 4.470 0.000 0.000 0.229 258 S C 1.607 176.228 174.600 0.035 0.000 1.030 258 S CA 1.907 60.121 58.200 0.023 0.000 1.002 258 S CB -0.666 62.546 63.200 0.019 0.000 0.829 258 S HN 0.565 nan 8.310 nan 0.000 0.467 259 D N 1.380 121.805 120.400 0.041 0.000 2.182 259 D HA -0.048 4.592 4.640 0.000 0.000 0.201 259 D C 2.075 178.430 176.300 0.092 0.000 0.986 259 D CA 1.135 55.170 54.000 0.058 0.000 0.847 259 D CB -0.458 40.368 40.800 0.043 0.000 0.942 259 D HN 0.403 nan 8.370 nan 0.000 0.467 260 V N 0.529 120.490 119.914 0.078 0.000 2.358 260 V HA -0.180 3.940 4.120 0.000 0.000 0.246 260 V C 2.668 178.843 176.094 0.135 0.000 1.047 260 V CA 0.867 63.234 62.300 0.112 0.000 1.035 260 V CB -0.415 31.448 31.823 0.067 0.000 0.658 260 V HN 0.052 nan 8.190 nan 0.000 0.452 261 V N -0.025 119.933 119.914 0.072 0.000 2.343 261 V HA -0.239 3.881 4.120 0.000 0.000 0.247 261 V C 2.354 178.464 176.094 0.028 0.000 1.051 261 V CA 1.747 64.069 62.300 0.036 0.000 1.036 261 V CB -0.597 31.229 31.823 0.004 0.000 0.654 261 V HN 0.373 nan 8.190 nan 0.000 0.451 262 I N -0.306 120.291 120.570 0.045 0.000 2.179 262 I HA -0.222 3.949 4.170 0.000 0.000 0.242 262 I C 2.242 178.403 176.117 0.074 0.000 1.088 262 I CA 1.337 62.660 61.300 0.038 0.000 1.357 262 I CB -1.324 36.712 38.000 0.060 0.000 1.051 262 I HN 0.368 nan 8.210 nan 0.000 0.409 263 F N 1.288 121.245 119.950 0.011 0.000 2.126 263 F HA -0.204 4.323 4.527 0.000 0.000 0.299 263 F C 2.282 178.095 175.800 0.022 0.000 1.096 263 F CA 1.604 59.616 58.000 0.021 0.000 1.255 263 F CB -0.444 38.568 39.000 0.019 0.000 0.997 263 F HN -0.034 nan 8.300 nan 0.000 0.479 264 L N -0.752 120.437 121.223 -0.057 0.000 2.265 264 L HA -0.267 4.073 4.340 0.000 0.000 0.215 264 L C 2.312 179.078 176.870 -0.174 0.000 1.117 264 L CA 0.803 55.555 54.840 -0.147 0.000 0.782 264 L CB -0.793 41.276 42.059 0.016 0.000 0.914 264 L HN 0.328 nan 8.230 nan 0.000 0.441 265 C N -0.989 118.234 119.300 -0.128 0.000 2.533 265 C HA 0.041 4.501 4.460 0.000 0.000 0.272 265 C C 1.877 176.831 174.990 -0.060 0.000 1.371 265 C CA -0.132 58.839 59.018 -0.078 0.000 1.758 265 C CB -0.683 27.006 27.740 -0.085 0.000 1.972 265 C HN 0.571 nan 8.230 nan 0.000 0.522 266 S N 1.343 116.957 115.700 -0.143 0.000 2.579 266 S HA 0.101 4.572 4.470 0.000 0.000 0.275 266 S C 1.197 175.706 174.600 -0.152 0.000 1.345 266 S CA 0.436 58.562 58.200 -0.122 0.000 1.031 266 S CB 0.836 63.947 63.200 -0.149 0.000 0.892 266 S HN 0.607 nan 8.310 nan 0.000 0.529 267 S N 1.684 117.335 115.700 -0.081 0.000 2.469 267 S HA -0.106 4.364 4.470 0.000 0.000 0.238 267 S C 1.386 175.943 174.600 -0.072 0.000 0.998 267 S CA 0.792 58.955 58.200 -0.062 0.000 0.957 267 S CB -0.530 62.648 63.200 -0.037 0.000 0.764 267 S HN 0.791 nan 8.310 nan 0.000 0.514 268 K N 0.939 121.275 120.400 -0.107 0.000 2.442 268 K HA 0.187 4.507 4.320 0.000 0.000 0.198 268 K C 1.452 177.965 176.600 -0.145 0.000 1.042 268 K CA 0.784 57.027 56.287 -0.074 0.000 0.958 268 K CB -0.178 32.328 32.500 0.009 0.000 0.766 268 K HN 0.543 nan 8.250 nan 0.000 0.474 269 A N 1.254 123.891 122.820 -0.304 0.000 2.500 269 A HA 0.019 4.339 4.320 0.000 0.000 0.267 269 A C 1.424 178.961 177.584 -0.077 0.000 1.290 269 A CA -0.259 51.616 52.037 -0.270 0.000 0.928 269 A CB -0.117 18.540 19.000 -0.573 0.000 1.066 269 A HN 0.210 nan 8.150 nan 0.000 0.516 270 K N -1.107 119.279 120.400 -0.023 0.000 2.442 270 K HA -0.165 4.155 4.320 0.000 0.000 0.199 270 K C 0.941 177.603 176.600 0.104 0.000 1.044 270 K CA 1.374 57.681 56.287 0.033 0.000 0.941 270 K CB -0.309 32.215 32.500 0.040 0.000 0.759 270 K HN 0.450 nan 8.250 nan 0.000 0.472 271 Y N 1.305 121.601 120.300 -0.006 0.000 2.478 271 Y HA 0.313 4.863 4.550 0.000 0.000 0.261 271 Y C 0.398 176.306 175.900 0.015 0.000 1.127 271 Y CA -0.701 57.405 58.100 0.010 0.000 1.288 271 Y CB 0.468 38.939 38.460 0.018 0.000 1.084 271 Y HN -0.103 nan 8.280 nan 0.000 0.530 272 I N 0.694 121.290 120.570 0.043 0.000 2.371 272 I HA 0.244 4.414 4.170 0.000 0.000 0.290 272 I C 0.201 176.290 176.117 -0.047 0.000 1.028 272 I CA 0.234 61.537 61.300 0.005 0.000 1.345 272 I CB 1.124 39.156 38.000 0.053 0.000 1.407 272 I HN -0.094 nan 8.210 nan 0.000 0.501 273 T N 3.421 117.935 114.554 -0.067 0.000 2.957 273 T HA 0.495 4.845 4.350 0.000 0.000 0.336 273 T C 0.256 174.925 174.700 -0.051 0.000 1.462 273 T CA 0.192 62.254 62.100 -0.062 0.000 1.073 273 T CB 1.324 70.144 68.868 -0.081 0.000 1.319 273 T HN 0.982 nan 8.240 nan 0.000 0.485 274 G N 2.207 110.984 108.800 -0.038 0.000 2.155 274 G HA2 -0.187 3.774 3.960 0.000 0.000 0.257 274 G HA3 -0.187 3.774 3.960 0.000 0.000 0.257 274 G C 0.266 175.153 174.900 -0.021 0.000 0.983 274 G CA 1.156 46.238 45.100 -0.031 0.000 0.676 274 G HN 1.515 nan 8.290 nan 0.000 0.528 275 T N -2.255 112.291 114.554 -0.015 0.000 2.912 275 T HA 0.622 4.972 4.350 0.000 0.000 0.288 275 T C -0.001 174.698 174.700 -0.002 0.000 1.030 275 T CA -0.221 61.876 62.100 -0.004 0.000 1.020 275 T CB 2.300 71.174 68.868 0.009 0.000 1.056 275 T HN 0.631 nan 8.240 nan 0.000 0.480 276 C N 3.207 122.506 119.300 -0.002 0.000 2.322 276 C HA 0.689 5.149 4.460 0.000 0.000 0.324 276 C C -0.004 174.989 174.990 0.006 0.000 1.284 276 C CA -0.731 58.285 59.018 -0.003 0.000 1.606 276 C CB 0.426 28.158 27.740 -0.013 0.000 2.251 276 C HN 0.803 nan 8.230 nan 0.000 0.502 277 V N 4.576 124.498 119.914 0.014 0.000 2.350 277 V HA 0.264 4.384 4.120 0.000 0.000 0.276 277 V C 0.209 176.311 176.094 0.013 0.000 1.028 277 V CA -0.483 61.830 62.300 0.021 0.000 0.860 277 V CB 0.816 32.664 31.823 0.041 0.000 0.990 277 V HN 0.772 nan 8.190 nan 0.000 0.453 278 K N 3.397 123.802 120.400 0.008 0.000 2.339 278 K HA 0.402 4.722 4.320 0.000 0.000 0.286 278 K C -0.543 176.064 176.600 0.011 0.000 1.050 278 K CA -0.193 56.098 56.287 0.008 0.000 0.956 278 K CB 1.268 33.771 32.500 0.004 0.000 0.990 278 K HN 0.498 nan 8.250 nan 0.000 0.475 279 V N 4.508 124.431 119.914 0.015 0.000 2.271 279 V HA 0.049 4.169 4.120 0.000 0.000 0.259 279 V C -0.140 175.968 176.094 0.024 0.000 1.030 279 V CA -0.411 61.900 62.300 0.018 0.000 0.957 279 V CB 0.298 32.133 31.823 0.019 0.000 1.186 279 V HN 0.870 nan 8.190 nan 0.000 0.471 280 D N 1.279 121.696 120.400 0.028 0.000 2.525 280 D HA 0.140 4.780 4.640 0.000 0.000 0.231 280 D C 1.346 177.670 176.300 0.041 0.000 1.216 280 D CA 0.396 54.426 54.000 0.051 0.000 0.813 280 D CB 0.654 41.506 40.800 0.086 0.000 1.108 280 D HN 0.564 nan 8.370 nan 0.000 0.524 281 G N 0.688 109.490 108.800 0.003 0.000 2.258 281 G HA2 -0.075 3.885 3.960 0.000 0.000 0.274 281 G HA3 -0.075 3.885 3.960 0.000 0.000 0.274 281 G C 1.250 176.125 174.900 -0.042 0.000 1.021 281 G CA 0.754 45.824 45.100 -0.051 0.000 0.798 281 G HN 1.427 nan 8.290 nan 0.000 0.507 282 G N -1.970 106.831 108.800 0.002 0.000 2.143 282 G HA2 -0.308 3.652 3.960 0.000 0.000 0.249 282 G HA3 -0.308 3.652 3.960 0.000 0.000 0.249 282 G C 0.949 175.901 174.900 0.087 0.000 0.981 282 G CA 1.109 46.218 45.100 0.015 0.000 0.665 282 G HN 1.321 nan 8.290 nan 0.000 0.528 283 Y N 2.591 122.862 120.300 -0.048 0.000 2.165 283 Y HA -0.186 4.364 4.550 0.000 0.000 0.286 283 Y C 2.875 178.756 175.900 -0.032 0.000 1.155 283 Y CA 2.233 60.309 58.100 -0.040 0.000 1.164 283 Y CB -0.658 37.781 38.460 -0.035 0.000 0.978 283 Y HN 0.643 nan 8.280 nan 0.000 0.513 284 S N -0.658 115.026 115.700 -0.025 0.000 2.507 284 S HA -0.118 4.352 4.470 0.000 0.000 0.235 284 S C 1.692 176.242 174.600 -0.083 0.000 0.988 284 S CA 1.164 59.295 58.200 -0.114 0.000 0.944 284 S CB -0.887 62.274 63.200 -0.066 0.000 0.762 284 S HN 0.481 nan 8.310 nan 0.000 0.526 285 L N 2.083 123.282 121.223 -0.039 0.000 2.591 285 L HA 0.166 4.506 4.340 0.000 0.000 0.228 285 L C 1.344 178.195 176.870 -0.031 0.000 1.133 285 L CA 0.194 55.015 54.840 -0.031 0.000 0.880 285 L CB -0.919 41.130 42.059 -0.016 0.000 1.033 285 L HN 0.409 nan 8.230 nan 0.000 0.450 286 T N -0.596 113.933 114.554 -0.042 0.000 2.847 286 T HA 0.578 4.928 4.350 0.000 0.000 0.279 286 T C 0.032 174.697 174.700 -0.058 0.000 0.984 286 T CA -0.754 61.329 62.100 -0.029 0.000 0.988 286 T CB 1.654 70.537 68.868 0.026 0.000 1.040 286 T HN 0.344 nan 8.240 nan 0.000 0.528 287 R N -0.357 120.122 120.500 -0.035 0.000 2.774 287 R HA 0.774 5.114 4.340 0.000 0.000 0.272 287 R C -0.503 175.784 176.300 -0.022 0.000 1.000 287 R CA -1.255 54.823 56.100 -0.036 0.000 0.906 287 R CB 1.198 31.482 30.300 -0.028 0.000 1.227 287 R HN 0.796 nan 8.270 nan 0.000 0.468 288 A N 0.000 122.807 122.820 -0.021 0.000 2.254 288 A HA 0.000 4.320 4.320 0.000 0.000 0.244 288 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 288 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486