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 3nj8_1_A DATA FIRST_RESID 3 DATA SEQUENCE FPIDLRGQTA FVAGVADSHG YGWAIAKHLA SAGARVALGT WPPVLGLFQK DATA SEQUENCE SLQSGRLDED RKLPDGSLIE FAGVYPLDAA FDKPEDVPQD IKDNKRYAGV DATA SEQUENCE DGYTIKEVAV KVKQDLGNID ILVHSLANGP EVTKPLLETS RKGYLAASSN DATA SEQUENCE SAYSFVSLLQ HFGPIMNEGG SAVTLSYLAA ERVVPGYGGG MSSAKAALES DATA SEQUENCE DTRTLAWEAG QKYGVRVNAI SAGPLKSRAA SAIGXXXEKS FIDYAIDYSY DATA SEQUENCE NNAPLRRDLH SDDVGGAALF LLSPLARAVS GVTLYVDNGL HAMGQAVDSR DATA SEQUENCE SMPP 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.817 175.800 0.029 0.000 0.967 3 F CA 0.000 58.014 58.000 0.023 0.000 1.383 3 F CB 0.000 39.012 39.000 0.019 0.000 1.145 4 P HA 0.223 nan 4.420 nan 0.000 0.219 4 P C 0.191 177.522 177.300 0.052 0.000 1.150 4 P CA 1.267 64.392 63.100 0.042 0.000 0.814 4 P CB 0.588 32.314 31.700 0.043 0.000 0.787 5 I N 0.029 120.629 120.570 0.050 0.000 2.495 5 I HA 0.234 4.405 4.170 0.000 0.000 0.277 5 I C -0.845 175.295 176.117 0.040 0.000 1.045 5 I CA -0.672 60.660 61.300 0.053 0.000 1.135 5 I CB 1.402 39.445 38.000 0.070 0.000 1.241 5 I HN -0.207 nan 8.210 nan 0.000 0.469 6 D N 6.899 127.318 120.400 0.031 0.000 2.481 6 D HA 0.423 5.063 4.640 0.000 0.000 0.246 6 D C -0.143 176.170 176.300 0.021 0.000 1.109 6 D CA -0.242 53.773 54.000 0.024 0.000 0.845 6 D CB 1.854 42.667 40.800 0.021 0.000 1.160 6 D HN 0.394 nan 8.370 nan 0.000 0.534 7 L N 3.324 124.559 121.223 0.021 0.000 3.110 7 L HA 0.335 4.676 4.340 0.000 0.000 0.266 7 L C 0.802 177.684 176.870 0.019 0.000 1.257 7 L CA -0.371 54.481 54.840 0.020 0.000 1.038 7 L CB 0.182 42.254 42.059 0.022 0.000 1.395 7 L HN 0.071 nan 8.230 nan 0.000 0.566 8 R N 0.531 121.041 120.500 0.016 0.000 2.489 8 R HA 0.313 4.653 4.340 0.000 0.000 0.287 8 R C 1.203 177.513 176.300 0.018 0.000 1.053 8 R CA 0.828 56.937 56.100 0.015 0.000 1.036 8 R CB 0.550 30.857 30.300 0.011 0.000 0.966 8 R HN 0.357 nan 8.270 nan 0.000 0.432 9 G N 1.913 110.726 108.800 0.021 0.000 2.268 9 G HA2 -0.289 3.671 3.960 0.000 0.000 0.240 9 G HA3 -0.289 3.671 3.960 0.000 0.000 0.240 9 G C 0.112 175.030 174.900 0.030 0.000 1.010 9 G CA -0.293 44.822 45.100 0.024 0.000 0.618 9 G HN 0.568 nan 8.290 nan 0.000 0.516 10 Q N 0.926 120.745 119.800 0.031 0.000 2.259 10 Q HA 0.572 4.912 4.340 0.000 0.000 0.249 10 Q C -0.503 175.528 176.000 0.051 0.000 0.914 10 Q CA 0.277 56.102 55.803 0.038 0.000 0.904 10 Q CB 1.269 30.026 28.738 0.032 0.000 1.213 10 Q HN 0.223 nan 8.270 nan 0.000 0.428 11 T N 1.027 115.622 114.554 0.068 0.000 2.856 11 T HA 0.663 5.013 4.350 0.000 0.000 0.283 11 T C -1.055 173.714 174.700 0.114 0.000 1.008 11 T CA -0.597 61.560 62.100 0.095 0.000 0.997 11 T CB 1.456 70.392 68.868 0.114 0.000 0.992 11 T HN 0.648 nan 8.240 nan 0.000 0.454 12 A N 2.395 125.294 122.820 0.131 0.000 2.386 12 A HA 0.823 5.143 4.320 0.000 0.000 0.311 12 A C -1.509 176.196 177.584 0.202 0.000 1.068 12 A CA -0.676 51.444 52.037 0.137 0.000 0.743 12 A CB 1.026 20.075 19.000 0.082 0.000 1.258 12 A HN 0.805 nan 8.150 nan 0.000 0.429 13 F N 2.878 122.854 119.950 0.043 0.000 2.427 13 F HA 0.553 5.080 4.527 0.000 0.000 0.348 13 F C -0.740 175.035 175.800 -0.041 0.000 1.125 13 F CA -0.524 57.493 58.000 0.027 0.000 0.989 13 F CB 1.719 40.723 39.000 0.007 0.000 1.165 13 F HN 0.282 nan 8.300 nan 0.000 0.442 14 V N 6.742 126.393 119.914 -0.438 0.000 2.288 14 V HA 0.509 4.630 4.120 0.000 0.000 0.266 14 V C 0.317 176.155 176.094 -0.426 0.000 1.048 14 V CA -0.691 61.431 62.300 -0.297 0.000 0.842 14 V CB 0.520 32.222 31.823 -0.202 0.000 1.064 14 V HN 0.894 nan 8.190 nan 0.000 0.472 15 A N 3.675 126.375 122.820 -0.202 0.000 2.354 15 A HA 0.665 4.986 4.320 0.000 0.000 0.281 15 A C 1.052 178.567 177.584 -0.116 0.000 1.174 15 A CA 0.447 52.441 52.037 -0.071 0.000 0.828 15 A CB 0.051 19.157 19.000 0.176 0.000 1.099 15 A HN 1.964 nan 8.150 nan 0.000 0.516 16 G N 1.059 109.794 108.800 -0.107 0.000 2.754 16 G HA2 0.122 4.083 3.960 0.000 0.000 0.215 16 G HA3 0.122 4.083 3.960 0.000 0.000 0.215 16 G C -0.648 174.166 174.900 -0.142 0.000 1.121 16 G CA -0.135 44.891 45.100 -0.122 0.000 0.954 16 G HN 1.452 nan 8.290 nan 0.000 0.511 17 V N 0.200 120.004 119.914 -0.183 0.000 2.447 17 V HA 0.734 4.854 4.120 0.000 0.000 0.292 17 V C 0.705 176.471 176.094 -0.547 0.000 1.021 17 V CA 0.439 62.575 62.300 -0.274 0.000 0.850 17 V CB 1.244 32.917 31.823 -0.249 0.000 1.005 17 V HN 1.254 nan 8.190 nan 0.000 0.426 18 A N 3.979 126.472 122.820 -0.545 0.000 2.211 18 A HA 0.456 4.777 4.320 0.000 0.000 0.208 18 A C 0.507 177.630 177.584 -0.768 0.000 1.250 18 A CA 0.912 52.545 52.037 -0.674 0.000 0.935 18 A CB 0.235 19.108 19.000 -0.212 0.000 0.982 18 A HN 0.823 nan 8.150 nan 0.000 0.490 19 D N -2.228 117.894 120.400 -0.465 0.000 3.076 19 D HA 0.448 5.088 4.640 0.000 0.000 0.301 19 D C 0.084 176.271 176.300 -0.189 0.000 1.260 19 D CA 0.363 54.249 54.000 -0.189 0.000 1.027 19 D CB 0.359 41.115 40.800 -0.072 0.000 1.370 19 D HN 0.036 nan 8.370 nan 0.000 0.602 20 S N -2.255 113.281 115.700 -0.273 0.000 2.902 20 S HA 0.323 4.793 4.470 0.000 0.000 0.250 20 S C -0.558 173.676 174.600 -0.609 0.000 1.046 20 S CA -0.418 57.234 58.200 -0.914 0.000 1.069 20 S CB -0.499 61.853 63.200 -1.414 0.000 0.967 20 S HN 0.482 nan 8.310 nan 0.000 0.530 21 H N 0.795 119.711 119.070 -0.257 0.000 3.091 21 H HA 0.434 4.991 4.556 0.000 0.000 0.249 21 H C 1.455 176.701 175.328 -0.137 0.000 0.985 21 H CA 0.268 56.215 56.048 -0.168 0.000 1.177 21 H CB -0.018 29.652 29.762 -0.154 0.000 1.456 21 H HN 0.534 nan 8.280 nan 0.000 0.467 22 G N -0.838 107.975 108.800 0.021 0.000 2.539 22 G HA2 0.023 3.984 3.960 0.000 0.000 0.258 22 G HA3 0.023 3.984 3.960 0.000 0.000 0.258 22 G C 0.034 174.942 174.900 0.012 0.000 1.202 22 G CA -0.328 44.748 45.100 -0.041 0.000 0.851 22 G HN 0.198 nan 8.290 nan 0.000 0.556 23 Y N 1.481 121.810 120.300 0.049 0.000 2.193 23 Y HA -0.181 4.369 4.550 0.000 0.000 0.285 23 Y C 2.908 178.841 175.900 0.055 0.000 1.166 23 Y CA 1.623 59.747 58.100 0.040 0.000 1.181 23 Y CB -0.719 37.741 38.460 -0.000 0.000 0.976 23 Y HN 0.587 nan 8.280 nan 0.000 0.520 24 G N 0.073 108.982 108.800 0.181 0.000 2.599 24 G HA2 -0.345 3.615 3.960 0.000 0.000 0.219 24 G HA3 -0.345 3.615 3.960 0.000 0.000 0.219 24 G C 1.643 176.621 174.900 0.129 0.000 1.193 24 G CA 1.031 46.187 45.100 0.093 0.000 0.778 24 G HN 0.606 nan 8.290 nan 0.000 0.589 25 W N 1.820 123.119 121.300 -0.002 0.000 2.301 25 W HA -0.233 4.428 4.660 0.000 0.000 0.325 25 W C 2.739 179.309 176.519 0.086 0.000 1.250 25 W CA 2.786 60.156 57.345 0.041 0.000 1.261 25 W CB -0.715 28.762 29.460 0.029 0.000 1.157 25 W HN 0.363 nan 8.180 nan 0.000 0.473 26 A N 0.491 123.487 122.820 0.293 0.000 1.997 26 A HA -0.238 4.082 4.320 0.000 0.000 0.221 26 A C 2.045 179.755 177.584 0.211 0.000 1.172 26 A CA 2.313 54.492 52.037 0.238 0.000 0.645 26 A CB -1.001 18.147 19.000 0.248 0.000 0.813 26 A HN 0.448 nan 8.150 nan 0.000 0.454 27 I N -0.878 119.766 120.570 0.123 0.000 2.235 27 I HA -0.146 4.024 4.170 0.000 0.000 0.241 27 I C 2.966 179.099 176.117 0.027 0.000 1.085 27 I CA 0.802 62.158 61.300 0.094 0.000 1.378 27 I CB -0.526 37.502 38.000 0.047 0.000 1.076 27 I HN 0.307 nan 8.210 nan 0.000 0.415 28 A N 1.039 123.828 122.820 -0.053 0.000 1.927 28 A HA -0.324 3.997 4.320 0.000 0.000 0.220 28 A C 2.372 179.875 177.584 -0.135 0.000 1.185 28 A CA 2.354 54.348 52.037 -0.072 0.000 0.639 28 A CB -0.683 18.269 19.000 -0.080 0.000 0.820 28 A HN 0.399 nan 8.150 nan 0.000 0.451 29 K N -1.819 118.424 120.400 -0.262 0.000 2.148 29 K HA -0.166 4.155 4.320 0.000 0.000 0.204 29 K C 1.749 178.211 176.600 -0.231 0.000 1.050 29 K CA 1.578 57.681 56.287 -0.307 0.000 0.942 29 K CB -0.189 32.093 32.500 -0.363 0.000 0.724 29 K HN 0.707 nan 8.250 nan 0.000 0.446 30 H N -0.356 118.673 119.070 -0.069 0.000 2.465 30 H HA 0.115 4.672 4.556 0.000 0.000 0.289 30 H C 1.661 176.976 175.328 -0.021 0.000 1.022 30 H CA 0.794 56.826 56.048 -0.027 0.000 1.340 30 H CB 0.315 30.074 29.762 -0.005 0.000 1.437 30 H HN 0.047 nan 8.280 nan 0.000 0.539 31 L N -0.276 120.995 121.223 0.080 0.000 2.275 31 L HA -0.083 4.257 4.340 0.000 0.000 0.215 31 L C 2.274 179.152 176.870 0.013 0.000 1.119 31 L CA 0.920 55.786 54.840 0.045 0.000 0.790 31 L CB -0.170 41.908 42.059 0.032 0.000 0.919 31 L HN 0.347 nan 8.230 nan 0.000 0.443 32 A N -0.565 122.239 122.820 -0.027 0.000 2.014 32 A HA -0.045 4.275 4.320 0.000 0.000 0.210 32 A C 2.416 179.964 177.584 -0.059 0.000 1.188 32 A CA 0.813 52.815 52.037 -0.058 0.000 0.731 32 A CB -0.233 18.695 19.000 -0.121 0.000 0.858 32 A HN 0.398 nan 8.150 nan 0.000 0.464 33 S N 0.627 116.290 115.700 -0.063 0.000 2.399 33 S HA 0.030 4.501 4.470 0.000 0.000 0.231 33 S C 1.871 176.464 174.600 -0.011 0.000 1.022 33 S CA 1.022 59.194 58.200 -0.047 0.000 0.983 33 S CB -0.553 62.612 63.200 -0.058 0.000 0.803 33 S HN 0.837 nan 8.310 nan 0.000 0.480 34 A N 1.063 123.889 122.820 0.010 0.000 2.248 34 A HA 0.460 4.780 4.320 0.000 0.000 0.210 34 A C 1.919 179.509 177.584 0.011 0.000 1.174 34 A CA 0.879 52.930 52.037 0.023 0.000 0.750 34 A CB -1.337 17.687 19.000 0.039 0.000 0.780 34 A HN 1.514 nan 8.150 nan 0.000 0.478 35 G N -2.247 106.551 108.800 -0.004 0.000 2.176 35 G HA2 0.064 4.025 3.960 0.000 0.000 0.253 35 G HA3 0.064 4.025 3.960 0.000 0.000 0.253 35 G C 0.510 175.409 174.900 -0.001 0.000 0.979 35 G CA 0.341 45.437 45.100 -0.007 0.000 0.641 35 G HN 1.656 nan 8.290 nan 0.000 0.530 36 A N 0.106 122.931 122.820 0.007 0.000 2.483 36 A HA 0.587 4.907 4.320 0.000 0.000 0.238 36 A C 0.828 178.423 177.584 0.019 0.000 1.070 36 A CA 0.743 52.792 52.037 0.020 0.000 0.770 36 A CB 0.194 19.212 19.000 0.028 0.000 1.008 36 A HN 0.763 nan 8.150 nan 0.000 0.497 37 R N 1.643 122.165 120.500 0.037 0.000 2.298 37 R HA 0.455 4.795 4.340 0.000 0.000 0.310 37 R C -1.263 175.087 176.300 0.083 0.000 1.068 37 R CA -0.153 55.977 56.100 0.050 0.000 0.957 37 R CB 0.383 30.720 30.300 0.060 0.000 1.003 37 R HN 0.480 nan 8.270 nan 0.000 0.454 38 V N 3.696 123.670 119.914 0.100 0.000 2.495 38 V HA 0.667 4.787 4.120 0.000 0.000 0.298 38 V C -0.225 175.993 176.094 0.207 0.000 1.031 38 V CA -0.763 61.624 62.300 0.145 0.000 0.871 38 V CB 1.546 33.462 31.823 0.154 0.000 0.988 38 V HN 0.956 nan 8.190 nan 0.000 0.432 39 A N 5.132 128.036 122.820 0.139 0.000 2.384 39 A HA 0.980 5.300 4.320 0.000 0.000 0.312 39 A C -1.126 176.309 177.584 -0.248 0.000 1.113 39 A CA -0.657 51.438 52.037 0.097 0.000 0.779 39 A CB 1.406 20.624 19.000 0.363 0.000 1.307 39 A HN 0.764 nan 8.150 nan 0.000 0.436 40 L N 0.754 121.794 121.223 -0.305 0.000 2.370 40 L HA 0.707 5.047 4.340 0.000 0.000 0.266 40 L C 0.390 177.057 176.870 -0.338 0.000 1.002 40 L CA -0.797 53.762 54.840 -0.467 0.000 0.818 40 L CB 2.523 44.331 42.059 -0.418 0.000 1.325 40 L HN 0.841 nan 8.230 nan 0.000 0.418 41 G N 0.348 108.923 108.800 -0.374 0.000 2.437 41 G HA2 0.585 4.545 3.960 0.000 0.000 0.315 41 G HA3 0.585 4.545 3.960 0.000 0.000 0.315 41 G C -0.760 174.167 174.900 0.044 0.000 1.210 41 G CA -0.165 44.964 45.100 0.048 0.000 0.943 41 G HN 0.414 nan 8.290 nan 0.000 0.471 42 T N 2.227 116.852 114.554 0.118 0.000 2.779 42 T HA 0.199 4.550 4.350 0.000 0.000 0.280 42 T C -0.514 174.278 174.700 0.153 0.000 0.987 42 T CA -0.397 61.758 62.100 0.092 0.000 0.966 42 T CB 1.220 70.158 68.868 0.117 0.000 0.933 42 T HN 0.534 nan 8.240 nan 0.000 0.442 43 W N 6.591 127.862 121.300 -0.048 0.000 2.534 43 W HA 0.114 4.774 4.660 0.000 0.000 0.340 43 W C -2.049 174.396 176.519 -0.124 0.000 1.352 43 W CA -1.445 55.859 57.345 -0.067 0.000 1.305 43 W CB 0.156 29.562 29.460 -0.090 0.000 1.299 43 W HN 0.583 nan 8.180 nan 0.000 0.572 44 P HA -0.264 nan 4.420 nan 0.000 0.217 44 P C -1.142 175.672 177.300 -0.811 0.000 1.158 44 P CA 2.869 65.573 63.100 -0.660 0.000 0.887 44 P CB -0.882 30.269 31.700 -0.916 0.000 0.792 45 P HA -0.082 nan 4.420 nan 0.000 0.223 45 P C 0.683 177.694 177.300 -0.482 0.000 1.144 45 P CA 1.283 63.759 63.100 -1.039 0.000 0.783 45 P CB -0.301 30.500 31.700 -1.498 0.000 0.771 46 V N -5.449 114.286 119.914 -0.298 0.000 2.991 46 V HA 0.257 4.377 4.120 0.000 0.000 0.355 46 V C 1.320 177.430 176.094 0.026 0.000 1.384 46 V CA -0.266 62.000 62.300 -0.056 0.000 1.171 46 V CB -0.413 31.457 31.823 0.078 0.000 1.190 46 V HN -0.093 nan 8.190 nan 0.000 0.540 47 L N 2.393 123.601 121.223 -0.024 0.000 2.109 47 L HA 0.328 4.668 4.340 0.000 0.000 0.207 47 L C 2.293 179.202 176.870 0.064 0.000 1.086 47 L CA 2.593 57.476 54.840 0.072 0.000 0.760 47 L CB -0.840 41.227 42.059 0.014 0.000 0.910 47 L HN 0.361 nan 8.230 nan 0.000 0.437 48 G N -0.339 108.461 108.800 0.001 0.000 2.433 48 G HA2 -0.299 3.661 3.960 0.000 0.000 0.216 48 G HA3 -0.299 3.661 3.960 0.000 0.000 0.216 48 G C 1.562 176.474 174.900 0.019 0.000 1.186 48 G CA 0.961 46.058 45.100 -0.005 0.000 0.779 48 G HN 0.396 nan 8.290 nan 0.000 0.543 49 L N -0.323 120.923 121.223 0.038 0.000 2.131 49 L HA 0.121 4.461 4.340 0.000 0.000 0.210 49 L C 2.421 179.367 176.870 0.128 0.000 1.092 49 L CA 1.641 56.517 54.840 0.060 0.000 0.759 49 L CB -0.508 41.581 42.059 0.051 0.000 0.903 49 L HN 0.315 nan 8.230 nan 0.000 0.435 50 F N -0.421 119.523 119.950 -0.010 0.000 2.098 50 F HA -0.200 4.327 4.527 0.000 0.000 0.294 50 F C 2.470 178.282 175.800 0.020 0.000 1.107 50 F CA 1.326 59.330 58.000 0.007 0.000 1.234 50 F CB -0.069 38.937 39.000 0.010 0.000 1.002 50 F HN 0.083 nan 8.300 nan 0.000 0.472 51 Q N 0.503 120.185 119.800 -0.196 0.000 2.152 51 Q HA -0.265 4.075 4.340 0.000 0.000 0.206 51 Q C 2.024 177.919 176.000 -0.174 0.000 0.985 51 Q CA 2.065 57.703 55.803 -0.275 0.000 0.863 51 Q CB -0.157 28.505 28.738 -0.126 0.000 0.904 51 Q HN 0.462 nan 8.270 nan 0.000 0.422 52 K N -0.276 120.073 120.400 -0.085 0.000 2.103 52 K HA -0.026 4.294 4.320 0.000 0.000 0.204 52 K C 2.292 178.866 176.600 -0.044 0.000 1.052 52 K CA 1.108 57.366 56.287 -0.050 0.000 0.945 52 K CB 0.057 32.544 32.500 -0.021 0.000 0.722 52 K HN -0.025 nan 8.250 nan 0.000 0.443 53 S N 1.339 117.020 115.700 -0.031 0.000 2.383 53 S HA -0.096 4.374 4.470 0.000 0.000 0.229 53 S C 1.810 176.391 174.600 -0.032 0.000 1.030 53 S CA 0.999 59.194 58.200 -0.008 0.000 1.002 53 S CB -0.162 63.069 63.200 0.052 0.000 0.829 53 S HN 0.182 nan 8.310 nan 0.000 0.467 54 L N 0.830 121.990 121.223 -0.105 0.000 1.973 54 L HA -0.150 4.190 4.340 0.000 0.000 0.208 54 L C 2.990 179.834 176.870 -0.042 0.000 1.073 54 L CA 1.522 56.316 54.840 -0.076 0.000 0.746 54 L CB -0.956 40.994 42.059 -0.183 0.000 0.891 54 L HN 0.288 nan 8.230 nan 0.000 0.433 55 Q N -0.140 119.622 119.800 -0.063 0.000 2.173 55 Q HA -0.251 4.090 4.340 0.000 0.000 0.208 55 Q C 2.497 178.483 176.000 -0.024 0.000 0.989 55 Q CA 2.177 57.956 55.803 -0.039 0.000 0.872 55 Q CB -0.557 28.155 28.738 -0.043 0.000 0.909 55 Q HN 0.823 nan 8.270 nan 0.000 0.420 56 S N -2.078 113.608 115.700 -0.023 0.000 2.371 56 S HA 0.198 4.668 4.470 0.000 0.000 0.224 56 S C 1.811 176.407 174.600 -0.008 0.000 1.029 56 S CA 1.406 59.598 58.200 -0.014 0.000 0.978 56 S CB -0.135 63.057 63.200 -0.012 0.000 0.833 56 S HN 1.383 nan 8.310 nan 0.000 0.466 57 G N 0.796 109.594 108.800 -0.003 0.000 2.205 57 G HA2 -0.179 3.782 3.960 0.000 0.000 0.180 57 G HA3 -0.179 3.782 3.960 0.000 0.000 0.180 57 G C 0.824 175.727 174.900 0.005 0.000 1.004 57 G CA 0.141 45.244 45.100 0.004 0.000 0.670 57 G HN 0.434 nan 8.290 nan 0.000 0.496 58 R N -0.213 120.287 120.500 0.000 0.000 2.159 58 R HA 0.092 4.433 4.340 0.000 0.000 0.237 58 R C 1.897 178.189 176.300 -0.013 0.000 1.131 58 R CA 1.446 57.543 56.100 -0.005 0.000 0.982 58 R CB -0.226 30.072 30.300 -0.004 0.000 0.868 58 R HN 0.493 nan 8.270 nan 0.000 0.453 59 L N 0.005 121.228 121.223 -0.001 0.000 2.700 59 L HA 0.097 4.437 4.340 0.000 0.000 0.234 59 L C 0.579 177.482 176.870 0.054 0.000 1.156 59 L CA -0.260 54.569 54.840 -0.017 0.000 0.946 59 L CB 0.234 42.269 42.059 -0.041 0.000 1.216 59 L HN -0.022 nan 8.230 nan 0.000 0.493 60 D N 0.510 120.937 120.400 0.046 0.000 2.149 60 D HA -0.212 4.428 4.640 0.000 0.000 0.198 60 D C 2.149 178.480 176.300 0.051 0.000 0.990 60 D CA 1.179 55.211 54.000 0.053 0.000 0.839 60 D CB 0.186 41.001 40.800 0.024 0.000 0.948 60 D HN 0.137 nan 8.370 nan 0.000 0.460 61 E N 0.365 120.579 120.200 0.024 0.000 2.153 61 E HA -0.148 4.203 4.350 0.000 0.000 0.194 61 E C 0.990 177.614 176.600 0.039 0.000 0.988 61 E CA 1.176 57.584 56.400 0.014 0.000 0.811 61 E CB -0.198 29.493 29.700 -0.015 0.000 0.746 61 E HN 0.327 nan 8.360 nan 0.000 0.466 62 D N -0.890 119.543 120.400 0.055 0.000 2.333 62 D HA 0.112 4.752 4.640 0.000 0.000 0.208 62 D C 1.772 178.313 176.300 0.402 0.000 0.984 62 D CA 0.367 54.450 54.000 0.138 0.000 0.873 62 D CB -0.134 40.592 40.800 -0.122 0.000 0.935 62 D HN 0.235 nan 8.370 nan 0.000 0.521 63 R N 0.279 120.972 120.500 0.322 0.000 2.317 63 R HA 0.158 4.499 4.340 0.000 0.000 0.208 63 R C 0.253 176.606 176.300 0.088 0.000 0.914 63 R CA 0.024 56.288 56.100 0.274 0.000 1.060 63 R CB 0.562 30.994 30.300 0.221 0.000 1.015 63 R HN -0.035 nan 8.270 nan 0.000 0.498 64 K N 1.755 122.201 120.400 0.078 0.000 2.297 64 K HA 0.189 4.509 4.320 0.000 0.000 0.286 64 K C -0.094 176.509 176.600 0.006 0.000 1.053 64 K CA -0.053 56.249 56.287 0.025 0.000 0.940 64 K CB 1.062 33.575 32.500 0.023 0.000 1.019 64 K HN -0.029 nan 8.250 nan 0.000 0.475 65 L N 4.156 125.363 121.223 -0.026 0.000 2.488 65 L HA 0.239 4.579 4.340 0.000 0.000 0.249 65 L C -1.022 175.834 176.870 -0.024 0.000 1.151 65 L CA -1.925 52.888 54.840 -0.044 0.000 0.806 65 L CB -0.085 41.935 42.059 -0.064 0.000 1.261 65 L HN 0.457 nan 8.230 nan 0.000 0.484 66 P HA -0.226 nan 4.420 nan 0.000 0.214 66 P C 0.815 178.112 177.300 -0.006 0.000 1.169 66 P CA 1.700 64.796 63.100 -0.007 0.000 0.908 66 P CB -0.214 31.485 31.700 -0.002 0.000 0.791 67 D N -0.808 119.585 120.400 -0.011 0.000 2.309 67 D HA -0.073 4.567 4.640 0.000 0.000 0.212 67 D C 1.342 177.635 176.300 -0.011 0.000 0.968 67 D CA 1.441 55.435 54.000 -0.010 0.000 0.882 67 D CB -1.009 39.784 40.800 -0.012 0.000 0.918 67 D HN 0.394 nan 8.370 nan 0.000 0.503 68 G N 0.043 108.835 108.800 -0.013 0.000 2.141 68 G HA2 -0.188 3.772 3.960 0.000 0.000 0.195 68 G HA3 -0.188 3.772 3.960 0.000 0.000 0.195 68 G C 0.153 175.043 174.900 -0.017 0.000 1.012 68 G CA 0.337 45.430 45.100 -0.012 0.000 0.696 68 G HN 0.829 nan 8.290 nan 0.000 0.508 69 S N -1.005 114.680 115.700 -0.025 0.000 2.739 69 S HA 0.887 5.357 4.470 0.000 0.000 0.306 69 S C -0.059 174.514 174.600 -0.044 0.000 1.115 69 S CA -1.070 57.110 58.200 -0.034 0.000 0.985 69 S CB 2.357 65.534 63.200 -0.038 0.000 1.133 69 S HN 0.640 nan 8.310 nan 0.000 0.541 70 L N 1.286 122.475 121.223 -0.056 0.000 2.317 70 L HA 0.533 4.874 4.340 0.000 0.000 0.281 70 L C -0.040 176.750 176.870 -0.134 0.000 1.024 70 L CA -0.879 53.918 54.840 -0.071 0.000 0.810 70 L CB 1.444 43.471 42.059 -0.054 0.000 1.240 70 L HN 0.688 nan 8.230 nan 0.000 0.427 71 I N 2.979 123.436 120.570 -0.188 0.000 2.533 71 I HA 0.096 4.266 4.170 0.000 0.000 0.284 71 I C -0.031 175.781 176.117 -0.510 0.000 1.109 71 I CA 0.192 61.285 61.300 -0.346 0.000 1.412 71 I CB 0.433 38.174 38.000 -0.433 0.000 1.396 71 I HN 0.698 nan 8.210 nan 0.000 0.543 72 E N 6.585 126.487 120.200 -0.497 0.000 2.249 72 E HA 0.451 4.802 4.350 0.000 0.000 0.263 72 E C -1.548 174.680 176.600 -0.621 0.000 0.950 72 E CA -0.708 55.397 56.400 -0.493 0.000 0.827 72 E CB 2.131 31.703 29.700 -0.212 0.000 1.220 72 E HN 0.417 nan 8.360 nan 0.000 0.411 73 F N -0.142 119.779 119.950 -0.048 0.000 2.495 73 F HA 0.362 4.889 4.527 0.001 0.000 0.327 73 F C 0.918 176.699 175.800 -0.032 0.000 1.103 73 F CA -0.762 57.211 58.000 -0.046 0.000 0.949 73 F CB 1.622 40.593 39.000 -0.049 0.000 1.142 73 F HN 0.592 nan 8.300 nan 0.000 0.457 74 A N 2.337 125.269 122.820 0.186 0.000 2.119 74 A HA 0.467 4.787 4.320 0.000 0.000 0.217 74 A C 0.903 178.539 177.584 0.086 0.000 1.153 74 A CA 1.033 53.143 52.037 0.122 0.000 0.692 74 A CB -0.542 18.543 19.000 0.142 0.000 0.799 74 A HN 0.989 nan 8.150 nan 0.000 0.458 75 G N -1.817 107.013 108.800 0.049 0.000 2.503 75 G HA2 0.443 4.403 3.960 0.000 0.000 0.305 75 G HA3 0.443 4.403 3.960 0.000 0.000 0.305 75 G C -1.458 173.265 174.900 -0.295 0.000 1.575 75 G CA -0.369 44.608 45.100 -0.205 0.000 0.890 75 G HN 0.391 nan 8.290 nan 0.000 0.612 76 V N 2.451 122.160 119.914 -0.343 0.000 2.311 76 V HA 0.404 4.525 4.120 0.000 0.000 0.275 76 V C -0.768 175.193 176.094 -0.222 0.000 1.022 76 V CA -0.623 61.549 62.300 -0.213 0.000 0.830 76 V CB 0.191 31.949 31.823 -0.108 0.000 1.012 76 V HN 0.613 nan 8.190 nan 0.000 0.452 77 Y N 6.613 126.993 120.300 0.133 0.000 2.328 77 Y HA 0.408 4.958 4.550 0.000 0.000 0.337 77 Y C -1.864 174.156 175.900 0.200 0.000 1.008 77 Y CA -2.797 55.428 58.100 0.209 0.000 1.129 77 Y CB 1.785 40.462 38.460 0.361 0.000 1.185 77 Y HN 0.441 nan 8.280 nan 0.000 0.476 78 P HA 0.057 nan 4.420 nan 0.000 0.267 78 P C -0.996 176.516 177.300 0.354 0.000 1.205 78 P CA 0.089 63.351 63.100 0.270 0.000 0.765 78 P CB 1.334 33.190 31.700 0.259 0.000 0.828 79 L N 2.882 124.282 121.223 0.296 0.000 2.661 79 L HA 0.456 4.796 4.340 0.000 0.000 0.263 79 L C -1.728 175.338 176.870 0.326 0.000 0.956 79 L CA -0.285 54.766 54.840 0.352 0.000 0.918 79 L CB 1.788 44.077 42.059 0.384 0.000 1.280 79 L HN 0.141 nan 8.230 nan 0.000 0.416 80 D N 3.783 124.414 120.400 0.384 0.000 2.349 80 D HA 0.533 5.173 4.640 0.000 0.000 0.232 80 D C 0.663 177.132 176.300 0.282 0.000 1.071 80 D CA 0.299 54.528 54.000 0.381 0.000 0.832 80 D CB 2.356 43.399 40.800 0.406 0.000 1.086 80 D HN 0.761 nan 8.370 nan 0.000 0.504 81 A N 3.221 126.169 122.820 0.213 0.000 2.206 81 A HA 0.135 4.455 4.320 0.000 0.000 0.211 81 A C 1.816 179.453 177.584 0.088 0.000 1.158 81 A CA 1.078 53.213 52.037 0.165 0.000 0.761 81 A CB -0.012 19.079 19.000 0.151 0.000 0.801 81 A HN 0.571 nan 8.150 nan 0.000 0.473 82 A N -0.986 121.776 122.820 -0.096 0.000 2.119 82 A HA 0.381 4.701 4.320 0.000 0.000 0.216 82 A C 0.537 177.983 177.584 -0.231 0.000 1.152 82 A CA 0.270 52.144 52.037 -0.272 0.000 0.708 82 A CB -0.280 18.381 19.000 -0.565 0.000 0.805 82 A HN 0.430 nan 8.150 nan 0.000 0.460 83 F N -1.480 118.590 119.950 0.201 0.000 2.556 83 F HA 0.404 4.931 4.527 0.000 0.000 0.327 83 F C 0.543 176.422 175.800 0.131 0.000 1.059 83 F CA -1.172 56.923 58.000 0.158 0.000 0.953 83 F CB 1.694 40.792 39.000 0.163 0.000 1.227 83 F HN 0.001 nan 8.300 nan 0.000 0.478 84 D N 0.089 120.669 120.400 0.301 0.000 2.531 84 D HA 0.124 4.764 4.640 0.000 0.000 0.263 84 D C -0.185 176.123 176.300 0.012 0.000 1.057 84 D CA 0.591 54.658 54.000 0.113 0.000 0.909 84 D CB 0.798 41.707 40.800 0.181 0.000 1.236 84 D HN 0.406 nan 8.370 nan 0.000 0.494 85 K N 0.490 120.922 120.400 0.053 0.000 2.426 85 K HA 0.319 4.640 4.320 0.000 0.000 0.251 85 K C -2.220 174.342 176.600 -0.064 0.000 0.941 85 K CA -1.813 54.468 56.287 -0.011 0.000 0.808 85 K CB 3.120 35.627 32.500 0.012 0.000 1.265 85 K HN -0.378 nan 8.250 nan 0.000 0.432 86 P HA -0.288 nan 4.420 nan 0.000 0.218 86 P C 0.788 177.992 177.300 -0.161 0.000 1.152 86 P CA 1.492 64.496 63.100 -0.161 0.000 0.857 86 P CB 0.215 31.834 31.700 -0.134 0.000 0.787 87 E N -1.013 119.123 120.200 -0.107 0.000 2.418 87 E HA -0.138 4.212 4.350 0.000 0.000 0.197 87 E C 0.742 177.277 176.600 -0.108 0.000 1.026 87 E CA 0.923 57.267 56.400 -0.093 0.000 0.862 87 E CB -0.901 28.767 29.700 -0.053 0.000 0.799 87 E HN 0.280 nan 8.360 nan 0.000 0.518 88 D N 1.083 121.407 120.400 -0.126 0.000 2.347 88 D HA 0.032 4.672 4.640 0.000 0.000 0.213 88 D C 0.205 176.280 176.300 -0.376 0.000 0.985 88 D CA 0.210 54.131 54.000 -0.131 0.000 0.879 88 D CB 0.450 41.257 40.800 0.012 0.000 0.919 88 D HN 0.007 nan 8.370 nan 0.000 0.526 89 V N 3.768 123.385 119.914 -0.495 0.000 2.461 89 V HA 0.206 4.327 4.120 0.000 0.000 0.275 89 V C -1.900 173.976 176.094 -0.363 0.000 1.047 89 V CA -1.301 60.576 62.300 -0.705 0.000 0.955 89 V CB 1.113 32.587 31.823 -0.582 0.000 0.988 89 V HN 0.003 nan 8.190 nan 0.000 0.471 90 P HA 0.252 nan 4.420 nan 0.000 0.284 90 P C 0.117 177.350 177.300 -0.112 0.000 1.253 90 P CA -0.520 62.499 63.100 -0.136 0.000 0.800 90 P CB 1.489 33.154 31.700 -0.059 0.000 0.961 91 Q N 1.360 121.116 119.800 -0.073 0.000 2.234 91 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 91 Q C 1.140 177.117 176.000 -0.038 0.000 0.980 91 Q CA 1.791 57.562 55.803 -0.053 0.000 0.869 91 Q CB -0.631 28.086 28.738 -0.035 0.000 0.912 91 Q HN 0.387 nan 8.270 nan 0.000 0.436 92 D N -0.511 119.872 120.400 -0.029 0.000 2.154 92 D HA -0.217 4.423 4.640 0.000 0.000 0.190 92 D C 1.544 177.829 176.300 -0.024 0.000 1.003 92 D CA 1.517 55.511 54.000 -0.010 0.000 0.849 92 D CB -0.110 40.696 40.800 0.010 0.000 0.942 92 D HN 0.314 nan 8.370 nan 0.000 0.446 93 I N 0.663 121.185 120.570 -0.081 0.000 2.429 93 I HA -0.147 4.023 4.170 0.000 0.000 0.247 93 I C 2.352 178.393 176.117 -0.126 0.000 1.099 93 I CA 0.526 61.711 61.300 -0.192 0.000 1.422 93 I CB -0.419 37.335 38.000 -0.410 0.000 1.112 93 I HN -0.226 nan 8.210 nan 0.000 0.430 94 K N 0.303 120.647 120.400 -0.094 0.000 2.227 94 K HA -0.233 4.087 4.320 0.000 0.000 0.208 94 K C 1.097 177.709 176.600 0.020 0.000 1.045 94 K CA 1.627 57.896 56.287 -0.030 0.000 0.931 94 K CB -2.020 30.449 32.500 -0.052 0.000 0.721 94 K HN 0.756 nan 8.250 nan 0.000 0.469 95 D N 0.347 120.755 120.400 0.012 0.000 2.861 95 D HA 0.240 4.880 4.640 0.000 0.000 0.357 95 D C -0.619 175.712 176.300 0.052 0.000 1.250 95 D CA -0.542 53.480 54.000 0.037 0.000 0.802 95 D CB -0.090 40.722 40.800 0.021 0.000 1.141 95 D HN 0.175 nan 8.370 nan 0.000 0.489 96 N N 0.746 119.500 118.700 0.090 0.000 2.425 96 N HA 0.164 4.904 4.740 0.000 0.000 0.268 96 N C 1.213 176.800 175.510 0.128 0.000 0.991 96 N CA -0.281 52.846 53.050 0.128 0.000 0.931 96 N CB 1.469 40.087 38.487 0.218 0.000 1.130 96 N HN 0.281 nan 8.380 nan 0.000 0.493 97 K N 2.563 123.007 120.400 0.073 0.000 2.127 97 K HA -0.217 4.104 4.320 0.000 0.000 0.212 97 K C 1.336 177.945 176.600 0.016 0.000 1.050 97 K CA 1.615 57.927 56.287 0.040 0.000 0.929 97 K CB 0.090 32.604 32.500 0.024 0.000 0.715 97 K HN 0.514 nan 8.250 nan 0.000 0.457 98 R N -0.634 119.864 120.500 -0.004 0.000 2.193 98 R HA -0.042 4.298 4.340 0.000 0.000 0.213 98 R C 1.494 177.662 176.300 -0.219 0.000 1.055 98 R CA 0.878 56.904 56.100 -0.124 0.000 0.995 98 R CB -0.028 30.158 30.300 -0.190 0.000 0.893 98 R HN 0.269 nan 8.270 nan 0.000 0.459 99 Y N 0.426 120.653 120.300 -0.120 0.000 2.490 99 Y HA 0.232 4.782 4.550 0.000 0.000 0.281 99 Y C 1.005 176.884 175.900 -0.035 0.000 1.174 99 Y CA -0.320 57.697 58.100 -0.138 0.000 1.295 99 Y CB 0.320 38.716 38.460 -0.106 0.000 1.062 99 Y HN 0.001 nan 8.280 nan 0.000 0.522 100 A N -0.419 122.460 122.820 0.098 0.000 2.351 100 A HA 0.489 4.809 4.320 0.000 0.000 0.257 100 A C 1.491 179.108 177.584 0.055 0.000 1.087 100 A CA 0.489 52.577 52.037 0.085 0.000 0.798 100 A CB -0.416 18.618 19.000 0.057 0.000 1.033 100 A HN 0.778 nan 8.150 nan 0.000 0.488 101 G N -0.755 108.086 108.800 0.068 0.000 2.157 101 G HA2 0.064 4.024 3.960 0.000 0.000 0.239 101 G HA3 0.064 4.024 3.960 0.000 0.000 0.239 101 G C 0.140 175.087 174.900 0.078 0.000 0.982 101 G CA 0.547 45.679 45.100 0.053 0.000 0.650 101 G HN 2.324 nan 8.290 nan 0.000 0.527 102 V N -1.954 118.041 119.914 0.135 0.000 3.012 102 V HA 0.908 5.028 4.120 0.000 0.000 0.307 102 V C -0.705 175.570 176.094 0.301 0.000 1.166 102 V CA -0.354 62.068 62.300 0.205 0.000 0.974 102 V CB 2.175 34.123 31.823 0.208 0.000 1.040 102 V HN 0.831 nan 8.190 nan 0.000 0.428 103 D N 0.574 121.111 120.400 0.228 0.000 2.752 103 D HA 0.668 5.308 4.640 0.000 0.000 0.313 103 D C 0.563 176.861 176.300 -0.002 0.000 1.225 103 D CA -0.125 53.904 54.000 0.048 0.000 0.976 103 D CB 1.004 41.787 40.800 -0.028 0.000 1.443 103 D HN 2.054 nan 8.370 nan 0.000 0.515 104 G N -0.540 108.145 108.800 -0.191 0.000 2.338 104 G HA2 -0.241 3.719 3.960 0.000 0.000 0.296 104 G HA3 -0.241 3.719 3.960 0.000 0.000 0.296 104 G C 0.087 174.996 174.900 0.016 0.000 1.040 104 G CA 0.911 45.951 45.100 -0.100 0.000 1.004 104 G HN 0.881 nan 8.290 nan 0.000 0.509 105 Y N -0.886 119.484 120.300 0.117 0.000 2.636 105 Y HA 0.528 5.078 4.550 0.000 0.000 0.260 105 Y C 1.137 177.154 175.900 0.195 0.000 1.177 105 Y CA -0.729 57.473 58.100 0.170 0.000 1.209 105 Y CB -1.009 37.570 38.460 0.199 0.000 1.166 105 Y HN 0.417 nan 8.280 nan 0.000 0.531 106 T N -2.615 112.053 114.554 0.189 0.000 2.847 106 T HA 0.366 4.716 4.350 0.000 0.000 0.279 106 T C 1.320 176.088 174.700 0.113 0.000 0.984 106 T CA -0.532 61.695 62.100 0.213 0.000 0.988 106 T CB 1.312 70.233 68.868 0.088 0.000 1.040 106 T HN 0.252 nan 8.240 nan 0.000 0.528 107 I N 0.700 121.308 120.570 0.064 0.000 2.090 107 I HA -0.142 4.028 4.170 0.000 0.000 0.236 107 I C 2.877 178.853 176.117 -0.236 0.000 1.064 107 I CA 1.723 63.006 61.300 -0.029 0.000 1.324 107 I CB -0.459 37.504 38.000 -0.063 0.000 1.044 107 I HN 0.829 nan 8.210 nan 0.000 0.399 108 K N 1.156 121.266 120.400 -0.483 0.000 2.173 108 K HA -0.261 4.059 4.320 0.000 0.000 0.207 108 K C 1.860 178.343 176.600 -0.195 0.000 1.046 108 K CA 1.893 57.957 56.287 -0.372 0.000 0.929 108 K CB -0.056 32.306 32.500 -0.230 0.000 0.720 108 K HN 0.411 nan 8.250 nan 0.000 0.453 109 E N -0.022 120.090 120.200 -0.146 0.000 2.028 109 E HA -0.133 4.218 4.350 0.000 0.000 0.190 109 E C 2.084 178.598 176.600 -0.142 0.000 0.984 109 E CA 1.282 57.615 56.400 -0.113 0.000 0.800 109 E CB 0.014 29.668 29.700 -0.076 0.000 0.758 109 E HN 0.095 nan 8.360 nan 0.000 0.448 110 V N 1.882 121.727 119.914 -0.115 0.000 2.231 110 V HA -0.349 3.771 4.120 0.000 0.000 0.250 110 V C 2.442 178.276 176.094 -0.433 0.000 1.058 110 V CA 2.110 64.299 62.300 -0.185 0.000 1.022 110 V CB -0.984 30.840 31.823 0.003 0.000 0.640 110 V HN 0.352 nan 8.190 nan 0.000 0.445 111 A N -0.644 121.815 122.820 -0.602 0.000 1.986 111 A HA -0.192 4.128 4.320 0.000 0.000 0.220 111 A C 2.379 179.616 177.584 -0.578 0.000 1.171 111 A CA 2.319 53.733 52.037 -1.039 0.000 0.640 111 A CB -0.703 17.662 19.000 -1.058 0.000 0.811 111 A HN 0.362 nan 8.150 nan 0.000 0.451 112 V N -0.208 119.494 119.914 -0.353 0.000 2.255 112 V HA -0.249 3.872 4.120 0.000 0.000 0.243 112 V C 2.417 178.392 176.094 -0.198 0.000 1.038 112 V CA 2.331 64.498 62.300 -0.222 0.000 1.008 112 V CB -0.636 31.102 31.823 -0.141 0.000 0.645 112 V HN 0.569 nan 8.190 nan 0.000 0.449 113 K N -0.263 120.019 120.400 -0.196 0.000 2.113 113 K HA -0.170 4.150 4.320 0.000 0.000 0.208 113 K C 1.967 178.471 176.600 -0.160 0.000 1.047 113 K CA 1.446 57.654 56.287 -0.132 0.000 0.928 113 K CB -0.426 32.017 32.500 -0.094 0.000 0.716 113 K HN 0.324 nan 8.250 nan 0.000 0.446 114 V N 1.431 121.141 119.914 -0.339 0.000 2.427 114 V HA -0.230 3.890 4.120 0.000 0.000 0.248 114 V C 2.245 178.289 176.094 -0.084 0.000 1.051 114 V CA 1.661 63.831 62.300 -0.218 0.000 1.048 114 V CB -0.320 31.332 31.823 -0.286 0.000 0.666 114 V HN 0.243 nan 8.190 nan 0.000 0.456 115 K N 0.342 120.655 120.400 -0.145 0.000 2.097 115 K HA -0.156 4.164 4.320 0.000 0.000 0.205 115 K C 2.130 178.709 176.600 -0.035 0.000 1.050 115 K CA 1.519 57.753 56.287 -0.088 0.000 0.938 115 K CB -0.314 32.112 32.500 -0.123 0.000 0.718 115 K HN 0.505 nan 8.250 nan 0.000 0.442 116 Q N -0.017 119.763 119.800 -0.033 0.000 2.046 116 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 116 Q C 1.422 177.446 176.000 0.040 0.000 0.975 116 Q CA 1.811 57.615 55.803 0.003 0.000 0.836 116 Q CB -0.008 28.734 28.738 0.005 0.000 0.896 116 Q HN 0.362 nan 8.270 nan 0.000 0.428 117 D N -0.431 120.014 120.400 0.076 0.000 2.183 117 D HA -0.012 4.629 4.640 0.000 0.000 0.205 117 D C 1.595 177.967 176.300 0.121 0.000 0.962 117 D CA 1.004 55.081 54.000 0.129 0.000 0.849 117 D CB 0.335 41.283 40.800 0.246 0.000 0.978 117 D HN 0.204 nan 8.370 nan 0.000 0.488 118 L N -1.268 120.026 121.223 0.118 0.000 2.717 118 L HA 0.353 4.694 4.340 0.000 0.000 0.239 118 L C 1.173 178.089 176.870 0.076 0.000 1.086 118 L CA 0.129 55.038 54.840 0.116 0.000 0.897 118 L CB 0.416 42.578 42.059 0.172 0.000 1.214 118 L HN 0.053 nan 8.230 nan 0.000 0.508 119 G N 1.077 109.906 108.800 0.049 0.000 2.725 119 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 119 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 119 G C -0.482 174.435 174.900 0.028 0.000 1.357 119 G CA -0.682 44.435 45.100 0.028 0.000 0.866 119 G HN 0.206 nan 8.290 nan 0.000 0.548 120 N N 0.094 118.806 118.700 0.019 0.000 2.232 120 N HA 0.295 5.035 4.740 0.000 0.000 0.251 120 N C 0.906 176.445 175.510 0.049 0.000 1.242 120 N CA 1.019 54.082 53.050 0.021 0.000 0.837 120 N CB 0.065 38.563 38.487 0.018 0.000 1.079 120 N HN 0.941 nan 8.380 nan 0.000 0.461 121 I N -1.879 118.728 120.570 0.062 0.000 2.793 121 I HA 0.495 4.665 4.170 0.000 0.000 0.313 121 I C -0.227 175.928 176.117 0.065 0.000 0.998 121 I CA -0.651 60.705 61.300 0.094 0.000 1.140 121 I CB 1.711 39.805 38.000 0.158 0.000 1.327 121 I HN 0.215 nan 8.210 nan 0.000 0.491 122 D N 2.167 122.606 120.400 0.065 0.000 2.469 122 D HA 0.383 5.023 4.640 0.000 0.000 0.240 122 D C 0.062 176.385 176.300 0.038 0.000 1.087 122 D CA 0.580 54.604 54.000 0.041 0.000 0.876 122 D CB 0.695 41.515 40.800 0.034 0.000 1.160 122 D HN 0.392 nan 8.370 nan 0.000 0.497 123 I N 0.955 121.561 120.570 0.060 0.000 2.608 123 I HA 0.447 4.617 4.170 0.000 0.000 0.295 123 I C -1.440 174.724 176.117 0.079 0.000 1.049 123 I CA -1.139 60.193 61.300 0.054 0.000 1.063 123 I CB 2.710 40.738 38.000 0.047 0.000 1.248 123 I HN -0.205 nan 8.210 nan 0.000 0.424 124 L N 6.701 127.960 121.223 0.060 0.000 2.470 124 L HA 0.598 4.938 4.340 0.000 0.000 0.268 124 L C -1.401 175.519 176.870 0.083 0.000 0.964 124 L CA -0.374 54.503 54.840 0.062 0.000 0.839 124 L CB 1.997 44.054 42.059 -0.002 0.000 1.276 124 L HN 0.304 nan 8.230 nan 0.000 0.403 125 V N 4.343 124.306 119.914 0.082 0.000 2.409 125 V HA 0.360 4.480 4.120 0.000 0.000 0.291 125 V C -0.530 175.619 176.094 0.092 0.000 1.020 125 V CA -0.571 61.769 62.300 0.067 0.000 0.848 125 V CB 1.405 33.232 31.823 0.007 0.000 0.990 125 V HN 0.744 nan 8.190 nan 0.000 0.430 126 H N 4.034 123.103 119.070 -0.001 0.000 2.746 126 H HA 0.362 4.919 4.556 0.000 0.000 0.269 126 H C -0.387 174.874 175.328 -0.111 0.000 1.248 126 H CA 0.013 56.038 56.048 -0.038 0.000 1.258 126 H CB 1.179 30.890 29.762 -0.084 0.000 1.441 126 H HN 0.594 nan 8.280 nan 0.000 0.508 127 S N 7.028 122.548 115.700 -0.299 0.000 2.217 127 S HA 0.419 4.890 4.470 0.000 0.000 0.168 127 S C -1.086 173.345 174.600 -0.282 0.000 1.526 127 S CA -0.704 57.361 58.200 -0.225 0.000 1.150 127 S CB -1.085 62.060 63.200 -0.091 0.000 1.158 127 S HN 0.629 nan 8.310 nan 0.000 0.473 128 L N 0.473 121.441 121.223 -0.426 0.000 2.710 128 L HA 1.080 5.420 4.340 0.000 0.000 0.260 128 L C -1.059 175.680 176.870 -0.219 0.000 0.993 128 L CA -0.827 53.826 54.840 -0.311 0.000 0.877 128 L CB 1.111 42.983 42.059 -0.313 0.000 1.461 128 L HN 0.324 nan 8.230 nan 0.000 0.413 129 A N 1.361 124.089 122.820 -0.153 0.000 2.583 129 A HA 0.814 5.134 4.320 0.000 0.000 0.292 129 A C -1.934 175.562 177.584 -0.146 0.000 1.045 129 A CA -0.328 51.656 52.037 -0.088 0.000 0.672 129 A CB 1.497 20.481 19.000 -0.028 0.000 1.283 129 A HN 1.065 nan 8.150 nan 0.000 0.419 130 N N 0.074 118.693 118.700 -0.134 0.000 2.697 130 N HA 0.491 5.231 4.740 0.000 0.000 0.271 130 N C -0.900 174.524 175.510 -0.144 0.000 1.149 130 N CA 0.546 53.490 53.050 -0.176 0.000 0.939 130 N CB 1.795 40.138 38.487 -0.240 0.000 1.534 130 N HN 1.477 nan 8.380 nan 0.000 0.556 131 G N 3.220 111.927 108.800 -0.155 0.000 2.866 131 G HA2 0.425 4.385 3.960 0.000 0.000 0.291 131 G HA3 0.425 4.385 3.960 0.000 0.000 0.291 131 G C -1.994 172.826 174.900 -0.134 0.000 1.476 131 G CA -1.311 43.700 45.100 -0.149 0.000 1.048 131 G HN 0.336 nan 8.290 nan 0.000 0.542 132 P HA -0.085 nan 4.420 nan 0.000 0.220 132 P C 0.855 178.111 177.300 -0.074 0.000 1.144 132 P CA 1.161 64.216 63.100 -0.075 0.000 0.800 132 P CB 0.479 32.154 31.700 -0.042 0.000 0.772 133 E N -1.441 118.710 120.200 -0.081 0.000 2.685 133 E HA 0.091 4.441 4.350 0.000 0.000 0.208 133 E C 1.028 177.561 176.600 -0.113 0.000 0.996 133 E CA -0.171 56.184 56.400 -0.074 0.000 1.054 133 E CB 0.070 29.748 29.700 -0.037 0.000 1.075 133 E HN -0.044 nan 8.360 nan 0.000 0.460 134 V N 1.514 121.332 119.914 -0.160 0.000 2.720 134 V HA -0.173 3.947 4.120 0.000 0.000 0.256 134 V C 2.130 178.085 176.094 -0.233 0.000 1.082 134 V CA 2.455 64.613 62.300 -0.235 0.000 1.101 134 V CB -0.285 31.366 31.823 -0.287 0.000 0.693 134 V HN 0.465 nan 8.190 nan 0.000 0.479 135 T N -2.746 111.698 114.554 -0.184 0.000 3.129 135 T HA 0.135 4.485 4.350 0.000 0.000 0.251 135 T C 0.607 175.223 174.700 -0.140 0.000 1.117 135 T CA -0.126 61.861 62.100 -0.189 0.000 1.034 135 T CB -0.096 68.687 68.868 -0.142 0.000 0.968 135 T HN 0.204 nan 8.240 nan 0.000 0.526 136 K N 2.636 122.969 120.400 -0.113 0.000 2.182 136 K HA 0.526 4.846 4.320 0.000 0.000 0.262 136 K C -2.922 173.645 176.600 -0.055 0.000 0.957 136 K CA -2.954 53.292 56.287 -0.069 0.000 0.842 136 K CB 1.582 34.056 32.500 -0.045 0.000 1.099 136 K HN 0.076 nan 8.250 nan 0.000 0.438 137 P HA 0.074 nan 4.420 nan 0.000 0.272 137 P C 0.937 178.244 177.300 0.012 0.000 1.240 137 P CA -0.560 62.536 63.100 -0.008 0.000 0.791 137 P CB 0.586 32.285 31.700 -0.002 0.000 0.978 138 L N 1.609 122.853 121.223 0.035 0.000 2.079 138 L HA -0.119 4.221 4.340 0.000 0.000 0.210 138 L C 1.884 178.775 176.870 0.036 0.000 1.081 138 L CA 1.715 56.590 54.840 0.060 0.000 0.752 138 L CB -1.048 41.059 42.059 0.079 0.000 0.896 138 L HN 0.348 nan 8.230 nan 0.000 0.433 139 L N -1.088 120.148 121.223 0.021 0.000 2.622 139 L HA -0.084 4.256 4.340 0.000 0.000 0.233 139 L C 1.151 178.024 176.870 0.005 0.000 1.156 139 L CA 0.623 55.468 54.840 0.010 0.000 0.866 139 L CB -0.215 41.849 42.059 0.008 0.000 0.980 139 L HN 0.382 nan 8.230 nan 0.000 0.448 140 E N -1.817 118.387 120.200 0.007 0.000 2.715 140 E HA 0.118 4.468 4.350 0.000 0.000 0.224 140 E C -0.064 176.540 176.600 0.006 0.000 0.962 140 E CA -0.124 56.277 56.400 0.002 0.000 1.145 140 E CB 0.886 30.583 29.700 -0.005 0.000 1.083 140 E HN 0.118 nan 8.360 nan 0.000 0.506 141 T N 1.801 116.367 114.554 0.020 0.000 2.817 141 T HA 0.183 4.533 4.350 0.000 0.000 0.293 141 T C 0.351 175.074 174.700 0.038 0.000 0.964 141 T CA -0.370 61.754 62.100 0.040 0.000 1.085 141 T CB 1.257 70.180 68.868 0.091 0.000 0.921 141 T HN 0.115 nan 8.240 nan 0.000 0.502 142 S N 3.200 118.924 115.700 0.039 0.000 2.614 142 S HA 0.263 4.733 4.470 0.000 0.000 0.265 142 S C 1.383 176.015 174.600 0.052 0.000 1.303 142 S CA -0.797 57.421 58.200 0.030 0.000 1.000 142 S CB 1.046 64.261 63.200 0.026 0.000 0.935 142 S HN 0.779 nan 8.310 nan 0.000 0.551 143 R N 1.187 121.699 120.500 0.019 0.000 2.062 143 R HA -0.085 4.255 4.340 0.000 0.000 0.231 143 R C 2.353 178.701 176.300 0.081 0.000 1.136 143 R CA 1.649 57.758 56.100 0.016 0.000 0.948 143 R CB -0.534 29.753 30.300 -0.022 0.000 0.845 143 R HN 0.870 nan 8.270 nan 0.000 0.430 144 K N -0.502 119.931 120.400 0.055 0.000 2.044 144 K HA -0.147 4.173 4.320 0.000 0.000 0.210 144 K C 1.908 178.550 176.600 0.071 0.000 1.049 144 K CA 1.966 58.288 56.287 0.058 0.000 0.927 144 K CB -0.457 32.067 32.500 0.039 0.000 0.713 144 K HN 0.370 nan 8.250 nan 0.000 0.443 145 G N -0.334 108.506 108.800 0.068 0.000 2.408 145 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 145 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 145 G C 1.375 176.317 174.900 0.071 0.000 1.150 145 G CA 0.773 45.903 45.100 0.050 0.000 0.776 145 G HN 0.498 nan 8.290 nan 0.000 0.542 146 Y N 0.972 121.262 120.300 -0.016 0.000 2.114 146 Y HA -0.028 4.523 4.550 0.000 0.000 0.284 146 Y C 2.578 178.477 175.900 -0.002 0.000 1.143 146 Y CA 1.373 59.466 58.100 -0.012 0.000 1.135 146 Y CB -0.180 38.276 38.460 -0.006 0.000 0.980 146 Y HN 0.082 nan 8.280 nan 0.000 0.499 147 L N -0.024 121.383 121.223 0.306 0.000 2.131 147 L HA -0.242 4.098 4.340 0.000 0.000 0.210 147 L C 2.771 179.676 176.870 0.058 0.000 1.092 147 L CA 1.046 55.999 54.840 0.189 0.000 0.759 147 L CB -0.871 41.279 42.059 0.151 0.000 0.903 147 L HN 0.401 nan 8.230 nan 0.000 0.435 148 A N 0.087 122.929 122.820 0.036 0.000 1.858 148 A HA -0.194 4.126 4.320 0.000 0.000 0.216 148 A C 2.587 180.148 177.584 -0.037 0.000 1.190 148 A CA 1.734 53.772 52.037 0.002 0.000 0.617 148 A CB -0.861 18.139 19.000 -0.000 0.000 0.827 148 A HN 0.381 nan 8.150 nan 0.000 0.443 149 A N -0.559 122.212 122.820 -0.082 0.000 1.884 149 A HA -0.246 4.074 4.320 0.000 0.000 0.219 149 A C 2.548 180.075 177.584 -0.096 0.000 1.197 149 A CA 2.750 54.711 52.037 -0.126 0.000 0.637 149 A CB -1.201 17.670 19.000 -0.215 0.000 0.827 149 A HN 0.692 nan 8.150 nan 0.000 0.450 150 S N -1.127 114.504 115.700 -0.115 0.000 2.383 150 S HA -0.130 4.341 4.470 0.000 0.000 0.227 150 S C 2.275 176.909 174.600 0.057 0.000 1.026 150 S CA 1.779 59.954 58.200 -0.043 0.000 0.981 150 S CB -0.458 62.714 63.200 -0.047 0.000 0.818 150 S HN 0.657 nan 8.310 nan 0.000 0.472 151 S N 1.015 116.745 115.700 0.049 0.000 2.423 151 S HA -0.020 4.450 4.470 0.000 0.000 0.231 151 S C 1.738 176.408 174.600 0.116 0.000 1.014 151 S CA 1.222 59.476 58.200 0.090 0.000 0.965 151 S CB -0.482 62.742 63.200 0.040 0.000 0.785 151 S HN 0.630 nan 8.310 nan 0.000 0.495 152 N N 0.314 119.047 118.700 0.055 0.000 2.368 152 N HA 0.167 4.907 4.740 0.000 0.000 0.178 152 N C 1.624 177.186 175.510 0.087 0.000 1.021 152 N CA 1.144 54.217 53.050 0.038 0.000 0.875 152 N CB -0.232 38.229 38.487 -0.044 0.000 1.020 152 N HN 0.341 nan 8.380 nan 0.000 0.433 153 S N 0.167 115.912 115.700 0.075 0.000 2.483 153 S HA 0.287 4.757 4.470 0.000 0.000 0.221 153 S C 1.739 176.429 174.600 0.151 0.000 1.030 153 S CA 0.387 58.655 58.200 0.114 0.000 0.925 153 S CB 0.591 63.819 63.200 0.045 0.000 0.795 153 S HN 0.391 nan 8.310 nan 0.000 0.511 154 A N 0.519 123.408 122.820 0.116 0.000 1.997 154 A HA 0.302 4.622 4.320 0.000 0.000 0.214 154 A C 1.747 179.414 177.584 0.138 0.000 1.458 154 A CA 0.260 52.359 52.037 0.104 0.000 0.692 154 A CB -1.233 17.826 19.000 0.099 0.000 1.145 154 A HN 0.356 nan 8.150 nan 0.000 0.515 155 Y N 2.592 122.937 120.300 0.075 0.000 2.151 155 Y HA -0.292 4.259 4.550 0.000 0.000 0.284 155 Y C 2.871 178.834 175.900 0.105 0.000 1.166 155 Y CA 2.248 60.397 58.100 0.082 0.000 1.163 155 Y CB -0.358 38.148 38.460 0.077 0.000 0.974 155 Y HN 0.441 nan 8.280 nan 0.000 0.511 156 S N -0.217 115.594 115.700 0.186 0.000 2.400 156 S HA -0.340 4.130 4.470 0.000 0.000 0.234 156 S C 1.955 176.608 174.600 0.089 0.000 1.049 156 S CA 1.583 59.893 58.200 0.183 0.000 1.039 156 S CB -1.553 61.840 63.200 0.322 0.000 0.856 156 S HN 0.509 nan 8.310 nan 0.000 0.465 157 F N 2.760 122.530 119.950 -0.300 0.000 2.146 157 F HA 0.007 4.535 4.527 0.000 0.000 0.298 157 F C 2.318 177.940 175.800 -0.297 0.000 1.096 157 F CA 0.592 58.293 58.000 -0.498 0.000 1.275 157 F CB -0.885 37.689 39.000 -0.711 0.000 1.008 157 F HN 0.086 nan 8.300 nan 0.000 0.480 158 V N -0.636 119.054 119.914 -0.374 0.000 2.214 158 V HA -0.320 3.800 4.120 0.000 0.000 0.245 158 V C 2.626 178.468 176.094 -0.420 0.000 1.047 158 V CA 2.154 64.162 62.300 -0.486 0.000 0.998 158 V CB -1.501 29.990 31.823 -0.553 0.000 0.633 158 V HN 0.453 nan 8.190 nan 0.000 0.446 159 S N -0.375 115.009 115.700 -0.526 0.000 2.407 159 S HA -0.244 4.226 4.470 0.000 0.000 0.235 159 S C 1.886 176.562 174.600 0.128 0.000 1.036 159 S CA 2.093 60.232 58.200 -0.102 0.000 1.013 159 S CB -0.448 62.770 63.200 0.030 0.000 0.820 159 S HN 0.397 nan 8.310 nan 0.000 0.476 160 L N 0.771 122.009 121.223 0.024 0.000 2.156 160 L HA 0.119 4.459 4.340 0.000 0.000 0.208 160 L C 2.103 179.003 176.870 0.051 0.000 1.095 160 L CA 1.246 56.154 54.840 0.113 0.000 0.770 160 L CB -0.349 41.773 42.059 0.106 0.000 0.914 160 L HN 0.317 nan 8.230 nan 0.000 0.439 161 L N -0.953 120.167 121.223 -0.171 0.000 2.095 161 L HA -0.143 4.198 4.340 0.000 0.000 0.204 161 L C 2.479 179.258 176.870 -0.153 0.000 1.080 161 L CA 1.473 56.179 54.840 -0.223 0.000 0.759 161 L CB -1.067 40.751 42.059 -0.402 0.000 0.914 161 L HN 0.430 nan 8.230 nan 0.000 0.439 162 Q N -0.970 118.745 119.800 -0.142 0.000 2.077 162 Q HA -0.237 4.103 4.340 0.000 0.000 0.206 162 Q C 1.998 177.849 176.000 -0.247 0.000 0.989 162 Q CA 1.671 57.355 55.803 -0.198 0.000 0.853 162 Q CB -0.104 28.477 28.738 -0.261 0.000 0.907 162 Q HN 0.618 nan 8.270 nan 0.000 0.418 163 H N -1.960 117.083 119.070 -0.045 0.000 2.497 163 H HA 0.027 4.583 4.556 0.000 0.000 0.282 163 H C 1.229 176.413 175.328 -0.240 0.000 1.003 163 H CA 0.675 56.656 56.048 -0.113 0.000 1.307 163 H CB 0.295 30.000 29.762 -0.095 0.000 1.437 163 H HN 0.216 nan 8.280 nan 0.000 0.544 164 F N 0.326 120.211 119.950 -0.109 0.000 2.749 164 F HA 0.170 4.697 4.527 0.000 0.000 0.300 164 F C 2.371 178.010 175.800 -0.269 0.000 1.103 164 F CA 0.203 58.093 58.000 -0.184 0.000 1.342 164 F CB 0.125 39.014 39.000 -0.185 0.000 1.098 164 F HN 0.092 nan 8.300 nan 0.000 0.586 165 G N 1.582 110.243 108.800 -0.232 0.000 2.484 165 G HA2 -0.204 3.756 3.960 0.000 0.000 0.215 165 G HA3 -0.204 3.756 3.960 0.000 0.000 0.215 165 G C -0.608 173.809 174.900 -0.806 0.000 1.219 165 G CA 0.742 45.432 45.100 -0.684 0.000 0.791 165 G HN 0.168 nan 8.290 nan 0.000 0.550 166 P HA -0.066 nan 4.420 nan 0.000 0.218 166 P C 1.698 178.980 177.300 -0.030 0.000 1.146 166 P CA 0.971 64.079 63.100 0.013 0.000 0.813 166 P CB -0.172 31.550 31.700 0.037 0.000 0.778 167 I N -6.689 113.813 120.570 -0.114 0.000 3.861 167 I HA 0.239 4.410 4.170 0.000 0.000 0.329 167 I C 0.526 176.615 176.117 -0.047 0.000 1.321 167 I CA 0.041 61.296 61.300 -0.075 0.000 1.126 167 I CB -0.567 37.362 38.000 -0.118 0.000 1.018 167 I HN -0.219 nan 8.210 nan 0.000 0.407 168 M N 1.819 121.370 119.600 -0.083 0.000 2.264 168 M HA 0.358 4.838 4.480 0.000 0.000 0.352 168 M C -0.389 175.909 176.300 -0.004 0.000 1.173 168 M CA -0.439 54.830 55.300 -0.051 0.000 1.075 168 M CB 1.083 33.613 32.600 -0.116 0.000 1.621 168 M HN 0.091 nan 8.290 nan 0.000 0.457 169 N N 2.034 120.743 118.700 0.015 0.000 2.508 169 N HA 0.056 4.796 4.740 0.000 0.000 0.264 169 N C -0.418 175.112 175.510 0.034 0.000 1.216 169 N CA -0.103 52.964 53.050 0.028 0.000 0.943 169 N CB 0.614 39.115 38.487 0.024 0.000 1.113 169 N HN 0.607 nan 8.380 nan 0.000 0.447 170 E N 0.022 120.246 120.200 0.041 0.000 2.529 170 E HA 0.089 4.439 4.350 0.000 0.000 0.259 170 E C 0.742 177.353 176.600 0.019 0.000 0.966 170 E CA 0.683 57.105 56.400 0.036 0.000 0.937 170 E CB 0.059 29.774 29.700 0.024 0.000 0.923 170 E HN 0.772 nan 8.360 nan 0.000 0.468 171 G N 2.738 111.546 108.800 0.014 0.000 2.175 171 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 171 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 171 G C 0.548 175.446 174.900 -0.004 0.000 0.982 171 G CA -0.051 45.050 45.100 0.002 0.000 0.641 171 G HN 0.901 nan 8.290 nan 0.000 0.527 172 G N -0.313 108.488 108.800 0.001 0.000 2.732 172 G HA2 0.492 4.452 3.960 0.000 0.000 0.244 172 G HA3 0.492 4.452 3.960 0.000 0.000 0.244 172 G C 0.100 174.991 174.900 -0.014 0.000 1.226 172 G CA 1.043 46.141 45.100 -0.005 0.000 0.860 172 G HN 1.056 nan 8.290 nan 0.000 0.583 173 S N -1.320 114.372 115.700 -0.013 0.000 2.569 173 S HA 0.781 5.251 4.470 0.000 0.000 0.280 173 S C -0.282 174.322 174.600 0.007 0.000 1.111 173 S CA 0.022 58.214 58.200 -0.015 0.000 0.887 173 S CB 2.015 65.194 63.200 -0.036 0.000 1.095 173 S HN 1.327 nan 8.310 nan 0.000 0.476 174 A N 1.229 124.066 122.820 0.029 0.000 2.475 174 A HA 0.903 5.223 4.320 0.000 0.000 0.301 174 A C -1.448 176.226 177.584 0.149 0.000 1.059 174 A CA -0.781 51.314 52.037 0.096 0.000 0.710 174 A CB 1.713 20.768 19.000 0.091 0.000 1.288 174 A HN 0.856 nan 8.150 nan 0.000 0.408 175 V N 1.023 121.032 119.914 0.159 0.000 2.733 175 V HA 0.748 4.868 4.120 0.000 0.000 0.306 175 V C -0.192 175.862 176.094 -0.066 0.000 1.084 175 V CA 0.287 62.624 62.300 0.062 0.000 0.905 175 V CB 2.041 33.859 31.823 -0.008 0.000 1.010 175 V HN 1.290 nan 8.190 nan 0.000 0.424 176 T N 5.993 120.359 114.554 -0.315 0.000 2.922 176 T HA 0.755 5.106 4.350 0.000 0.000 0.281 176 T C -0.901 173.640 174.700 -0.264 0.000 1.005 176 T CA -0.533 61.254 62.100 -0.522 0.000 0.982 176 T CB 1.217 69.342 68.868 -1.239 0.000 1.158 176 T HN 0.607 nan 8.240 nan 0.000 0.566 177 L N 1.700 122.808 121.223 -0.191 0.000 2.381 177 L HA 0.699 5.039 4.340 0.000 0.000 0.268 177 L C -0.301 176.509 176.870 -0.100 0.000 0.997 177 L CA -0.731 54.022 54.840 -0.146 0.000 0.818 177 L CB 2.138 44.127 42.059 -0.116 0.000 1.310 177 L HN 0.623 nan 8.230 nan 0.000 0.416 178 S N 1.073 116.714 115.700 -0.098 0.000 2.661 178 S HA 0.678 5.148 4.470 0.000 0.000 0.285 178 S C -1.863 172.758 174.600 0.036 0.000 1.138 178 S CA -0.387 57.792 58.200 -0.035 0.000 0.855 178 S CB 1.814 64.961 63.200 -0.088 0.000 1.136 178 S HN 0.406 nan 8.310 nan 0.000 0.484 179 Y N 1.938 122.175 120.300 -0.105 0.000 2.499 179 Y HA 0.498 5.049 4.550 0.000 0.000 0.347 179 Y C 0.566 176.398 175.900 -0.113 0.000 0.987 179 Y CA -1.206 56.805 58.100 -0.149 0.000 1.044 179 Y CB 1.406 39.678 38.460 -0.313 0.000 1.245 179 Y HN 0.629 nan 8.280 nan 0.000 0.461 180 L N 4.437 125.197 121.223 -0.770 0.000 2.270 180 L HA -0.118 4.222 4.340 0.000 0.000 0.217 180 L C 1.906 178.465 176.870 -0.519 0.000 1.107 180 L CA 2.484 57.008 54.840 -0.526 0.000 0.772 180 L CB -1.001 40.774 42.059 -0.473 0.000 0.902 180 L HN 0.848 nan 8.230 nan 0.000 0.439 181 A N -0.689 121.648 122.820 -0.806 0.000 2.131 181 A HA -0.110 4.210 4.320 0.000 0.000 0.220 181 A C 2.466 180.005 177.584 -0.075 0.000 1.158 181 A CA 1.539 53.384 52.037 -0.320 0.000 0.665 181 A CB -0.938 17.939 19.000 -0.205 0.000 0.795 181 A HN 0.618 nan 8.150 nan 0.000 0.460 182 A N -0.238 122.540 122.820 -0.070 0.000 1.902 182 A HA -0.150 4.170 4.320 0.000 0.000 0.217 182 A C 1.936 179.531 177.584 0.017 0.000 1.181 182 A CA 1.592 53.638 52.037 0.014 0.000 0.623 182 A CB -0.298 18.709 19.000 0.011 0.000 0.818 182 A HN 0.624 nan 8.150 nan 0.000 0.443 183 E N -1.414 118.786 120.200 0.000 0.000 2.389 183 E HA 0.107 4.457 4.350 0.000 0.000 0.199 183 E C 0.040 176.645 176.600 0.008 0.000 0.978 183 E CA 0.063 56.477 56.400 0.023 0.000 0.912 183 E CB 0.399 30.135 29.700 0.060 0.000 0.907 183 E HN 0.428 nan 8.360 nan 0.000 0.494 184 R N 0.783 121.271 120.500 -0.020 0.000 2.698 184 R HA 0.348 4.688 4.340 0.000 0.000 0.275 184 R C -0.804 175.484 176.300 -0.021 0.000 1.001 184 R CA -0.743 55.346 56.100 -0.018 0.000 0.896 184 R CB 2.440 32.723 30.300 -0.028 0.000 1.218 184 R HN -0.155 nan 8.270 nan 0.000 0.462 185 V N 2.587 122.505 119.914 0.007 0.000 2.509 185 V HA 0.019 4.139 4.120 0.000 0.000 0.297 185 V C 0.151 176.260 176.094 0.025 0.000 1.014 185 V CA 0.208 62.527 62.300 0.032 0.000 1.127 185 V CB 0.591 32.436 31.823 0.036 0.000 0.925 185 V HN 0.406 nan 8.190 nan 0.000 0.480 186 V N 7.660 127.615 119.914 0.068 0.000 2.325 186 V HA 0.312 4.432 4.120 0.000 0.000 0.280 186 V C -2.143 174.078 176.094 0.212 0.000 1.016 186 V CA -1.759 60.609 62.300 0.113 0.000 0.818 186 V CB 1.302 33.212 31.823 0.144 0.000 1.019 186 V HN 0.765 nan 8.190 nan 0.000 0.434 187 P HA 0.278 nan 4.420 nan 0.000 0.266 187 P C 1.134 178.586 177.300 0.252 0.000 1.195 187 P CA 1.326 64.520 63.100 0.155 0.000 0.768 187 P CB 0.765 32.523 31.700 0.096 0.000 0.838 188 G N 1.577 110.447 108.800 0.116 0.000 2.299 188 G HA2 -0.315 3.646 3.960 0.000 0.000 0.237 188 G HA3 -0.315 3.646 3.960 0.000 0.000 0.237 188 G C 0.048 174.818 174.900 -0.216 0.000 1.027 188 G CA -0.161 44.862 45.100 -0.129 0.000 0.619 188 G HN 0.568 nan 8.290 nan 0.000 0.513 189 Y N 3.298 123.613 120.300 0.025 0.000 2.636 189 Y HA 0.523 5.073 4.550 0.000 0.000 0.334 189 Y C 1.064 176.978 175.900 0.023 0.000 1.286 189 Y CA 0.371 58.509 58.100 0.064 0.000 1.688 189 Y CB -0.238 38.387 38.460 0.275 0.000 1.662 189 Y HN 0.397 nan 8.280 nan 0.000 0.465 190 G N 0.718 109.411 108.800 -0.178 0.000 3.008 190 G HA2 0.448 4.408 3.960 0.000 0.000 0.181 190 G HA3 0.448 4.408 3.960 0.000 0.000 0.181 190 G C 0.668 175.456 174.900 -0.186 0.000 1.309 190 G CA -0.599 44.427 45.100 -0.124 0.000 1.009 190 G HN 0.965 nan 8.290 nan 0.000 0.584 191 G N -1.893 106.849 108.800 -0.098 0.000 2.166 191 G HA2 0.228 4.188 3.960 0.000 0.000 0.260 191 G HA3 0.228 4.188 3.960 0.000 0.000 0.260 191 G C 1.528 176.371 174.900 -0.095 0.000 0.986 191 G CA 1.287 46.336 45.100 -0.084 0.000 0.683 191 G HN 2.524 nan 8.290 nan 0.000 0.527 192 G N -1.623 107.131 108.800 -0.077 0.000 2.176 192 G HA2 -0.266 3.695 3.960 0.000 0.000 0.253 192 G HA3 -0.266 3.695 3.960 0.000 0.000 0.253 192 G C 1.323 176.059 174.900 -0.274 0.000 0.979 192 G CA 1.056 46.029 45.100 -0.212 0.000 0.641 192 G HN 0.656 nan 8.290 nan 0.000 0.530 193 M N 1.680 121.137 119.600 -0.238 0.000 2.108 193 M HA -0.105 4.375 4.480 0.000 0.000 0.261 193 M C 2.938 179.293 176.300 0.092 0.000 1.066 193 M CA 2.463 57.640 55.300 -0.206 0.000 1.107 193 M CB -1.441 30.801 32.600 -0.596 0.000 1.356 193 M HN 0.775 nan 8.290 nan 0.000 0.406 194 S N 0.218 116.044 115.700 0.210 0.000 2.359 194 S HA -0.140 4.331 4.470 0.000 0.000 0.224 194 S C 2.041 176.732 174.600 0.152 0.000 1.035 194 S CA 1.839 60.231 58.200 0.321 0.000 1.018 194 S CB -0.804 62.572 63.200 0.293 0.000 0.876 194 S HN 0.454 nan 8.310 nan 0.000 0.448 195 S N 3.185 118.932 115.700 0.078 0.000 2.353 195 S HA -0.018 4.452 4.470 0.000 0.000 0.222 195 S C 2.417 177.023 174.600 0.009 0.000 1.035 195 S CA 1.199 59.431 58.200 0.054 0.000 1.025 195 S CB -1.214 62.019 63.200 0.054 0.000 0.902 195 S HN 0.841 nan 8.310 nan 0.000 0.440 196 A N 2.209 124.983 122.820 -0.076 0.000 1.917 196 A HA -0.187 4.134 4.320 0.000 0.000 0.219 196 A C 2.081 179.683 177.584 0.030 0.000 1.182 196 A CA 1.533 53.539 52.037 -0.053 0.000 0.633 196 A CB -0.444 18.497 19.000 -0.099 0.000 0.819 196 A HN 0.282 nan 8.150 nan 0.000 0.448 197 K N -0.291 120.155 120.400 0.077 0.000 2.148 197 K HA 0.028 4.348 4.320 0.000 0.000 0.204 197 K C 2.211 178.842 176.600 0.052 0.000 1.050 197 K CA 1.161 57.498 56.287 0.082 0.000 0.942 197 K CB -0.648 31.936 32.500 0.141 0.000 0.724 197 K HN 0.484 nan 8.250 nan 0.000 0.446 198 A N 1.578 124.434 122.820 0.060 0.000 1.873 198 A HA -0.031 4.290 4.320 0.000 0.000 0.215 198 A C 2.447 180.063 177.584 0.053 0.000 1.186 198 A CA 1.823 53.891 52.037 0.052 0.000 0.616 198 A CB -0.633 18.404 19.000 0.062 0.000 0.823 198 A HN 0.259 nan 8.150 nan 0.000 0.442 199 A N -0.327 122.530 122.820 0.061 0.000 1.917 199 A HA -0.138 4.182 4.320 0.000 0.000 0.219 199 A C 2.152 179.778 177.584 0.071 0.000 1.182 199 A CA 1.945 54.025 52.037 0.071 0.000 0.633 199 A CB -0.697 18.350 19.000 0.079 0.000 0.819 199 A HN 0.739 nan 8.150 nan 0.000 0.448 200 L N 0.045 121.302 121.223 0.056 0.000 2.017 200 L HA -0.159 4.181 4.340 0.000 0.000 0.208 200 L C 2.172 179.068 176.870 0.044 0.000 1.073 200 L CA 2.546 57.414 54.840 0.046 0.000 0.745 200 L CB -0.775 41.279 42.059 -0.008 0.000 0.894 200 L HN 0.533 nan 8.230 nan 0.000 0.432 201 E N -1.299 118.912 120.200 0.018 0.000 2.153 201 E HA -0.204 4.146 4.350 0.000 0.000 0.194 201 E C 2.229 178.852 176.600 0.039 0.000 0.988 201 E CA 1.201 57.606 56.400 0.008 0.000 0.811 201 E CB -0.119 29.573 29.700 -0.012 0.000 0.746 201 E HN 0.556 nan 8.360 nan 0.000 0.466 202 S N 0.632 116.362 115.700 0.051 0.000 2.395 202 S HA -0.108 4.362 4.470 0.000 0.000 0.225 202 S C 1.308 175.951 174.600 0.071 0.000 1.027 202 S CA 0.871 59.105 58.200 0.055 0.000 0.965 202 S CB 0.003 63.235 63.200 0.054 0.000 0.812 202 S HN 0.125 nan 8.310 nan 0.000 0.482 203 D N 0.819 121.272 120.400 0.088 0.000 2.348 203 D HA 0.024 4.664 4.640 0.000 0.000 0.216 203 D C 1.523 177.892 176.300 0.115 0.000 0.970 203 D CA 0.778 54.835 54.000 0.094 0.000 0.889 203 D CB -0.363 40.497 40.800 0.101 0.000 0.912 203 D HN 0.396 nan 8.370 nan 0.000 0.524 204 T N -0.111 114.526 114.554 0.139 0.000 3.035 204 T HA 0.064 4.414 4.350 0.000 0.000 0.259 204 T C 1.950 176.715 174.700 0.108 0.000 1.078 204 T CA 0.271 62.471 62.100 0.167 0.000 1.132 204 T CB 0.463 69.421 68.868 0.149 0.000 0.900 204 T HN 0.107 nan 8.240 nan 0.000 0.480 205 R N 0.697 121.249 120.500 0.086 0.000 2.075 205 R HA 0.023 4.363 4.340 0.000 0.000 0.226 205 R C 2.635 179.001 176.300 0.111 0.000 1.114 205 R CA 1.392 57.541 56.100 0.081 0.000 0.972 205 R CB -0.431 29.901 30.300 0.053 0.000 0.869 205 R HN 0.278 nan 8.270 nan 0.000 0.437 206 T N 1.818 116.434 114.554 0.105 0.000 2.668 206 T HA -0.084 4.267 4.350 0.000 0.000 0.262 206 T C 1.948 176.752 174.700 0.174 0.000 1.045 206 T CA 1.000 63.184 62.100 0.141 0.000 1.152 206 T CB -0.268 68.662 68.868 0.104 0.000 0.864 206 T HN 0.083 nan 8.240 nan 0.000 0.419 207 L N 0.967 122.243 121.223 0.087 0.000 2.079 207 L HA -0.120 4.220 4.340 0.000 0.000 0.210 207 L C 3.116 180.012 176.870 0.044 0.000 1.081 207 L CA 1.141 55.995 54.840 0.023 0.000 0.752 207 L CB -0.794 41.206 42.059 -0.098 0.000 0.896 207 L HN 0.281 nan 8.230 nan 0.000 0.433 208 A N -0.081 122.789 122.820 0.083 0.000 1.948 208 A HA -0.290 4.030 4.320 0.000 0.000 0.220 208 A C 2.155 179.821 177.584 0.136 0.000 1.177 208 A CA 1.926 54.018 52.037 0.092 0.000 0.636 208 A CB -1.034 18.029 19.000 0.106 0.000 0.815 208 A HN 0.749 nan 8.150 nan 0.000 0.449 209 W N 0.544 121.846 121.300 0.004 0.000 2.380 209 W HA -0.137 4.523 4.660 0.000 0.000 0.317 209 W C 1.812 178.333 176.519 0.004 0.000 1.196 209 W CA 1.746 59.094 57.345 0.004 0.000 1.307 209 W CB -0.347 29.116 29.460 0.004 0.000 1.157 209 W HN 0.507 nan 8.180 nan 0.000 0.483 210 E N 0.694 120.803 120.200 -0.152 0.000 2.017 210 E HA -0.178 4.172 4.350 0.000 0.000 0.193 210 E C 2.470 178.951 176.600 -0.198 0.000 0.997 210 E CA 1.626 57.856 56.400 -0.284 0.000 0.804 210 E CB -0.610 29.061 29.700 -0.049 0.000 0.757 210 E HN 0.247 nan 8.360 nan 0.000 0.448 211 A N 1.006 123.789 122.820 -0.061 0.000 1.940 211 A HA -0.120 4.200 4.320 0.000 0.000 0.219 211 A C 2.389 179.971 177.584 -0.004 0.000 1.176 211 A CA 1.693 53.752 52.037 0.036 0.000 0.631 211 A CB -1.103 17.892 19.000 -0.008 0.000 0.814 211 A HN 0.376 nan 8.150 nan 0.000 0.446 212 G N -1.617 107.137 108.800 -0.076 0.000 2.470 212 G HA2 -0.118 3.843 3.960 0.000 0.000 0.220 212 G HA3 -0.118 3.843 3.960 0.000 0.000 0.220 212 G C 1.596 176.395 174.900 -0.169 0.000 1.121 212 G CA 0.911 45.962 45.100 -0.083 0.000 0.766 212 G HN 0.518 nan 8.290 nan 0.000 0.553 213 Q N -0.184 119.426 119.800 -0.316 0.000 2.263 213 Q HA 0.115 4.455 4.340 0.000 0.000 0.196 213 Q C 2.376 178.205 176.000 -0.285 0.000 0.965 213 Q CA 0.749 56.325 55.803 -0.378 0.000 0.851 213 Q CB -0.314 28.021 28.738 -0.670 0.000 0.948 213 Q HN 0.479 nan 8.270 nan 0.000 0.516 214 K N 0.020 120.235 120.400 -0.307 0.000 2.032 214 K HA -0.160 4.160 4.320 0.000 0.000 0.209 214 K C 1.452 177.771 176.600 -0.469 0.000 1.048 214 K CA 1.566 57.606 56.287 -0.412 0.000 0.927 214 K CB -0.004 32.194 32.500 -0.504 0.000 0.712 214 K HN 0.122 nan 8.250 nan 0.000 0.441 215 Y N -1.546 118.682 120.300 -0.121 0.000 2.462 215 Y HA 0.249 4.799 4.550 0.000 0.000 0.253 215 Y C 1.216 177.070 175.900 -0.077 0.000 1.095 215 Y CA 0.200 58.247 58.100 -0.088 0.000 1.283 215 Y CB 1.291 39.704 38.460 -0.079 0.000 1.138 215 Y HN 0.318 nan 8.280 nan 0.000 0.522 216 G N 1.062 109.884 108.800 0.036 0.000 2.160 216 G HA2 -0.254 3.707 3.960 0.000 0.000 0.251 216 G HA3 -0.254 3.707 3.960 0.000 0.000 0.251 216 G C -0.273 174.640 174.900 0.023 0.000 1.008 216 G CA 0.256 45.360 45.100 0.006 0.000 0.724 216 G HN 0.127 nan 8.290 nan 0.000 0.514 217 V N 0.323 120.262 119.914 0.042 0.000 2.539 217 V HA 0.577 4.697 4.120 0.000 0.000 0.292 217 V C 0.978 177.071 176.094 -0.002 0.000 1.045 217 V CA -0.702 61.605 62.300 0.013 0.000 0.945 217 V CB 1.511 33.328 31.823 -0.010 0.000 0.993 217 V HN 0.416 nan 8.190 nan 0.000 0.464 218 R N 2.270 122.764 120.500 -0.009 0.000 2.486 218 R HA 0.773 5.113 4.340 0.000 0.000 0.286 218 R C -1.358 174.944 176.300 0.003 0.000 0.999 218 R CA -0.589 55.508 56.100 -0.005 0.000 0.993 218 R CB 1.776 32.063 30.300 -0.022 0.000 1.084 218 R HN 0.512 nan 8.270 nan 0.000 0.487 219 V N 2.503 122.431 119.914 0.024 0.000 2.638 219 V HA 0.443 4.563 4.120 0.000 0.000 0.306 219 V C -0.600 175.539 176.094 0.075 0.000 1.052 219 V CA -0.968 61.371 62.300 0.065 0.000 0.885 219 V CB 1.936 33.793 31.823 0.055 0.000 0.999 219 V HN 0.775 nan 8.190 nan 0.000 0.424 220 N N 1.726 120.478 118.700 0.087 0.000 2.494 220 N HA 0.808 5.549 4.740 0.000 0.000 0.270 220 N C -1.004 174.504 175.510 -0.004 0.000 1.285 220 N CA -0.387 52.683 53.050 0.032 0.000 0.812 220 N CB 2.672 41.155 38.487 -0.007 0.000 1.557 220 N HN 0.870 nan 8.380 nan 0.000 0.487 221 A N 1.166 123.954 122.820 -0.052 0.000 2.355 221 A HA 0.719 5.039 4.320 0.000 0.000 0.317 221 A C -0.588 176.903 177.584 -0.156 0.000 1.094 221 A CA -0.560 51.405 52.037 -0.121 0.000 0.764 221 A CB 0.521 19.444 19.000 -0.128 0.000 1.230 221 A HN 0.596 nan 8.150 nan 0.000 0.448 222 I N 2.334 122.797 120.570 -0.178 0.000 2.337 222 I HA 0.168 4.339 4.170 0.000 0.000 0.285 222 I C 0.585 176.550 176.117 -0.254 0.000 1.041 222 I CA -0.181 60.996 61.300 -0.206 0.000 1.199 222 I CB 1.562 39.453 38.000 -0.181 0.000 1.370 222 I HN 0.571 nan 8.210 nan 0.000 0.470 223 S N 5.546 121.035 115.700 -0.352 0.000 2.414 223 S HA 0.547 5.018 4.470 0.000 0.000 0.290 223 S C 0.181 174.665 174.600 -0.192 0.000 1.160 223 S CA -0.512 57.483 58.200 -0.342 0.000 1.069 223 S CB 0.059 62.842 63.200 -0.696 0.000 1.012 223 S HN 0.648 nan 8.310 nan 0.000 0.510 224 A N 4.187 126.939 122.820 -0.113 0.000 2.281 224 A HA 0.854 5.174 4.320 0.000 0.000 0.329 224 A C 0.725 178.383 177.584 0.123 0.000 1.122 224 A CA -0.358 51.622 52.037 -0.095 0.000 0.850 224 A CB 0.668 19.419 19.000 -0.416 0.000 1.207 224 A HN 0.877 nan 8.150 nan 0.000 0.495 225 G N -0.305 108.588 108.800 0.156 0.000 2.563 225 G HA2 0.569 4.529 3.960 0.000 0.000 0.283 225 G HA3 0.569 4.529 3.960 0.000 0.000 0.283 225 G C -2.511 172.529 174.900 0.233 0.000 1.309 225 G CA -1.301 43.946 45.100 0.245 0.000 1.022 225 G HN 0.600 nan 8.290 nan 0.000 0.501 226 P HA 0.311 nan 4.420 nan 0.000 0.276 226 P C -1.023 176.334 177.300 0.095 0.000 1.230 226 P CA -0.113 63.027 63.100 0.067 0.000 0.776 226 P CB 1.577 33.290 31.700 0.022 0.000 0.888 227 L N 1.981 123.219 121.223 0.026 0.000 2.464 227 L HA 0.429 4.769 4.340 0.000 0.000 0.266 227 L C -0.228 176.577 176.870 -0.108 0.000 0.965 227 L CA -0.757 54.034 54.840 -0.081 0.000 0.833 227 L CB 2.096 43.929 42.059 -0.376 0.000 1.296 227 L HN 0.163 nan 8.230 nan 0.000 0.405 228 K N 3.344 123.698 120.400 -0.077 0.000 2.237 228 K HA 0.350 4.671 4.320 0.000 0.000 0.283 228 K C -0.544 176.017 176.600 -0.064 0.000 1.080 228 K CA 0.194 56.444 56.287 -0.062 0.000 0.965 228 K CB 0.015 32.490 32.500 -0.043 0.000 1.098 228 K HN 0.782 nan 8.250 nan 0.000 0.434 229 S N 2.642 118.290 115.700 -0.086 0.000 2.638 229 S HA 0.404 4.874 4.470 0.000 0.000 0.302 229 S C 1.011 175.545 174.600 -0.109 0.000 1.096 229 S CA -1.116 57.034 58.200 -0.083 0.000 0.953 229 S CB 1.748 64.878 63.200 -0.116 0.000 1.107 229 S HN 0.506 nan 8.310 nan 0.000 0.503 230 R N 1.021 121.428 120.500 -0.154 0.000 2.112 230 R HA -0.176 4.164 4.340 0.000 0.000 0.242 230 R C 2.430 178.661 176.300 -0.115 0.000 1.137 230 R CA 1.884 57.884 56.100 -0.167 0.000 0.944 230 R CB -1.728 28.463 30.300 -0.182 0.000 0.857 230 R HN 0.870 nan 8.270 nan 0.000 0.435 231 A N 1.200 123.957 122.820 -0.105 0.000 1.978 231 A HA -0.064 4.256 4.320 0.000 0.000 0.220 231 A C 2.436 179.984 177.584 -0.060 0.000 1.170 231 A CA 1.868 53.849 52.037 -0.093 0.000 0.636 231 A CB -0.466 18.477 19.000 -0.095 0.000 0.810 231 A HN 0.426 nan 8.150 nan 0.000 0.448 232 A N -0.589 122.204 122.820 -0.046 0.000 1.872 232 A HA 0.013 4.333 4.320 0.000 0.000 0.214 232 A C 2.334 179.920 177.584 0.003 0.000 1.187 232 A CA 1.699 53.732 52.037 -0.007 0.000 0.614 232 A CB -0.855 18.134 19.000 -0.019 0.000 0.826 232 A HN 0.460 nan 8.150 nan 0.000 0.442 233 S N 0.344 116.025 115.700 -0.032 0.000 2.465 233 S HA -0.018 4.452 4.470 0.000 0.000 0.241 233 S C 1.917 176.502 174.600 -0.024 0.000 1.000 233 S CA 0.977 59.158 58.200 -0.031 0.000 0.964 233 S CB -0.304 62.857 63.200 -0.064 0.000 0.763 233 S HN 0.761 nan 8.310 nan 0.000 0.512 234 A N 0.877 123.676 122.820 -0.036 0.000 2.123 234 A HA 0.278 4.598 4.320 0.000 0.000 0.214 234 A C 0.859 178.424 177.584 -0.031 0.000 1.152 234 A CA 0.023 52.035 52.037 -0.042 0.000 0.728 234 A CB -0.346 18.615 19.000 -0.065 0.000 0.814 234 A HN 0.456 nan 8.150 nan 0.000 0.464 235 I N 1.307 121.874 120.570 -0.005 0.000 2.671 235 I HA 0.292 4.462 4.170 0.000 0.000 0.285 235 I C 1.267 177.388 176.117 0.006 0.000 1.148 235 I CA 0.951 62.248 61.300 -0.006 0.000 1.386 235 I CB -0.668 37.381 38.000 0.082 0.000 1.406 235 I HN 0.528 nan 8.210 nan 0.000 0.540 241 K N 1.621 122.001 120.400 -0.032 0.000 2.263 241 K HA 0.429 4.749 4.320 0.000 0.000 0.272 241 K C -1.105 175.400 176.600 -0.159 0.000 1.033 241 K CA -0.273 55.915 56.287 -0.165 0.000 0.884 241 K CB 1.731 34.059 32.500 -0.286 0.000 1.107 241 K HN 0.427 nan 8.250 nan 0.000 0.460 242 S N 4.001 119.607 115.700 -0.156 0.000 2.552 242 S HA -0.031 4.439 4.470 0.000 0.000 0.289 242 S C 0.794 175.393 174.600 -0.002 0.000 1.304 242 S CA -0.307 57.863 58.200 -0.050 0.000 1.063 242 S CB 0.028 63.194 63.200 -0.057 0.000 0.848 242 S HN 0.648 nan 8.310 nan 0.000 0.499 243 F N 3.630 123.596 119.950 0.026 0.000 2.161 243 F HA -0.151 4.376 4.527 0.000 0.000 0.300 243 F C 1.710 177.559 175.800 0.082 0.000 1.089 243 F CA 1.439 59.508 58.000 0.114 0.000 1.282 243 F CB -0.251 38.801 39.000 0.087 0.000 1.010 243 F HN 0.630 nan 8.300 nan 0.000 0.485 244 I N 0.647 121.202 120.570 -0.025 0.000 2.315 244 I HA -0.237 3.934 4.170 0.000 0.000 0.248 244 I C 1.902 177.925 176.117 -0.156 0.000 1.117 244 I CA 1.727 62.950 61.300 -0.128 0.000 1.404 244 I CB -0.816 37.169 38.000 -0.025 0.000 1.071 244 I HN 0.042 nan 8.210 nan 0.000 0.419 245 D N -0.127 120.177 120.400 -0.159 0.000 2.097 245 D HA -0.224 4.416 4.640 0.000 0.000 0.195 245 D C 2.176 178.382 176.300 -0.157 0.000 0.989 245 D CA 1.797 55.685 54.000 -0.187 0.000 0.827 245 D CB -0.522 40.114 40.800 -0.272 0.000 0.966 245 D HN 0.492 nan 8.370 nan 0.000 0.456 246 Y N 1.323 121.562 120.300 -0.101 0.000 2.207 246 Y HA -0.232 4.318 4.550 0.000 0.000 0.287 246 Y C 2.542 178.394 175.900 -0.080 0.000 1.156 246 Y CA 0.906 58.957 58.100 -0.082 0.000 1.182 246 Y CB -0.136 38.264 38.460 -0.101 0.000 0.979 246 Y HN -0.060 nan 8.280 nan 0.000 0.521 247 A N 0.568 123.354 122.820 -0.057 0.000 1.845 247 A HA -0.199 4.122 4.320 0.000 0.000 0.215 247 A C 2.167 179.807 177.584 0.094 0.000 1.195 247 A CA 1.820 53.834 52.037 -0.039 0.000 0.616 247 A CB -1.106 17.774 19.000 -0.200 0.000 0.832 247 A HN 0.465 nan 8.150 nan 0.000 0.443 248 I N -0.033 120.559 120.570 0.036 0.000 2.145 248 I HA -0.329 3.841 4.170 0.000 0.000 0.244 248 I C 2.064 178.254 176.117 0.122 0.000 1.075 248 I CA 1.797 63.137 61.300 0.068 0.000 1.332 248 I CB -0.594 37.410 38.000 0.007 0.000 1.033 248 I HN 0.303 nan 8.210 nan 0.000 0.410 249 D N 0.026 120.495 120.400 0.116 0.000 2.087 249 D HA -0.246 4.394 4.640 0.000 0.000 0.192 249 D C 1.911 178.345 176.300 0.225 0.000 0.993 249 D CA 1.424 55.523 54.000 0.166 0.000 0.828 249 D CB -0.577 40.324 40.800 0.169 0.000 0.968 249 D HN 0.320 nan 8.370 nan 0.000 0.448 250 Y N 1.544 121.906 120.300 0.103 0.000 2.040 250 Y HA -0.330 4.220 4.550 0.000 0.000 0.275 250 Y C 2.692 178.641 175.900 0.082 0.000 1.171 250 Y CA 2.367 60.515 58.100 0.079 0.000 1.123 250 Y CB -0.814 37.678 38.460 0.054 0.000 0.963 250 Y HN -0.054 nan 8.280 nan 0.000 0.493 251 S N -1.004 114.801 115.700 0.176 0.000 2.359 251 S HA -0.337 4.133 4.470 0.000 0.000 0.223 251 S C 2.024 176.650 174.600 0.043 0.000 1.039 251 S CA 1.661 59.912 58.200 0.086 0.000 1.042 251 S CB -1.149 62.153 63.200 0.170 0.000 0.915 251 S HN 0.660 nan 8.310 nan 0.000 0.439 252 Y N 2.545 122.841 120.300 -0.006 0.000 2.315 252 Y HA -0.079 4.471 4.550 0.000 0.000 0.288 252 Y C 1.844 177.715 175.900 -0.049 0.000 1.154 252 Y CA 2.011 60.102 58.100 -0.014 0.000 1.229 252 Y CB -0.325 38.138 38.460 0.005 0.000 0.980 252 Y HN 0.384 nan 8.280 nan 0.000 0.540 253 N N -0.620 118.025 118.700 -0.091 0.000 2.325 253 N HA 0.011 4.751 4.740 0.000 0.000 0.182 253 N C 0.441 175.802 175.510 -0.248 0.000 1.088 253 N CA 0.862 53.804 53.050 -0.179 0.000 0.879 253 N CB 0.032 38.474 38.487 -0.075 0.000 0.983 253 N HN 0.516 nan 8.380 nan 0.000 0.471 254 N N -0.403 118.113 118.700 -0.307 0.000 2.239 254 N HA 0.215 4.955 4.740 0.000 0.000 0.208 254 N C -0.119 175.253 175.510 -0.230 0.000 1.200 254 N CA -0.163 52.681 53.050 -0.344 0.000 0.895 254 N CB 0.989 39.075 38.487 -0.667 0.000 1.085 254 N HN 0.004 nan 8.380 nan 0.000 0.500 255 A N 1.440 124.156 122.820 -0.172 0.000 2.354 255 A HA 0.361 4.682 4.320 0.000 0.000 0.269 255 A C -1.418 176.102 177.584 -0.106 0.000 1.109 255 A CA -1.129 50.846 52.037 -0.102 0.000 0.800 255 A CB 0.304 19.283 19.000 -0.034 0.000 1.045 255 A HN -0.065 nan 8.150 nan 0.000 0.489 256 P HA -0.166 nan 4.420 nan 0.000 0.216 256 P C 0.018 177.275 177.300 -0.071 0.000 1.167 256 P CA 1.210 64.262 63.100 -0.079 0.000 0.914 256 P CB -0.148 31.514 31.700 -0.064 0.000 0.793 257 L N -0.105 121.091 121.223 -0.045 0.000 2.342 257 L HA 0.196 4.536 4.340 0.000 0.000 0.285 257 L C 1.089 177.926 176.870 -0.056 0.000 1.095 257 L CA -0.388 54.432 54.840 -0.034 0.000 0.843 257 L CB -0.063 41.998 42.059 0.003 0.000 1.201 257 L HN -0.118 nan 8.230 nan 0.000 0.445 258 R N 6.053 126.487 120.500 -0.109 0.000 2.612 258 R HA 0.242 4.582 4.340 0.000 0.000 0.273 258 R C -0.389 175.867 176.300 -0.074 0.000 1.376 258 R CA -0.144 55.817 56.100 -0.231 0.000 1.171 258 R CB -0.041 30.059 30.300 -0.334 0.000 1.151 258 R HN 0.727 nan 8.270 nan 0.000 0.560 259 R N 0.791 121.349 120.500 0.097 0.000 2.716 259 R HA 0.308 4.649 4.340 0.000 0.000 0.271 259 R C -1.515 174.963 176.300 0.296 0.000 1.028 259 R CA -1.072 55.172 56.100 0.238 0.000 0.883 259 R CB 0.678 31.053 30.300 0.125 0.000 1.250 259 R HN 0.099 nan 8.270 nan 0.000 0.465 260 D N 1.060 121.583 120.400 0.205 0.000 2.372 260 D HA 0.121 4.761 4.640 0.000 0.000 0.243 260 D C -0.582 175.805 176.300 0.145 0.000 1.121 260 D CA -0.113 53.965 54.000 0.130 0.000 0.898 260 D CB 1.106 41.939 40.800 0.054 0.000 1.202 260 D HN 0.276 nan 8.370 nan 0.000 0.428 261 L N 4.009 125.318 121.223 0.144 0.000 2.288 261 L HA 0.143 4.484 4.340 0.000 0.000 0.283 261 L C -0.583 176.402 176.870 0.191 0.000 1.072 261 L CA -0.496 54.443 54.840 0.164 0.000 0.862 261 L CB -0.108 42.053 42.059 0.170 0.000 1.245 261 L HN 0.302 nan 8.230 nan 0.000 0.432 262 H N 1.674 120.797 119.070 0.088 0.000 2.582 262 H HA 0.236 4.792 4.556 0.000 0.000 0.345 262 H C 1.297 176.703 175.328 0.130 0.000 1.104 262 H CA 0.183 56.277 56.048 0.077 0.000 1.390 262 H CB 1.360 31.164 29.762 0.069 0.000 1.461 262 H HN 0.737 nan 8.280 nan 0.000 0.551 263 S N 2.370 117.912 115.700 -0.263 0.000 2.387 263 S HA -0.237 4.233 4.470 0.000 0.000 0.230 263 S C 1.478 175.993 174.600 -0.142 0.000 1.035 263 S CA 1.483 59.594 58.200 -0.149 0.000 1.014 263 S CB -0.184 62.914 63.200 -0.171 0.000 0.836 263 S HN 0.753 nan 8.310 nan 0.000 0.466 264 D N 2.291 122.370 120.400 -0.534 0.000 2.203 264 D HA -0.128 4.512 4.640 0.000 0.000 0.199 264 D C 1.465 177.728 176.300 -0.061 0.000 0.997 264 D CA 1.539 55.519 54.000 -0.033 0.000 0.863 264 D CB -0.662 40.190 40.800 0.086 0.000 0.928 264 D HN 0.470 nan 8.370 nan 0.000 0.458 265 D N -0.003 120.374 120.400 -0.038 0.000 2.108 265 D HA -0.138 4.502 4.640 0.000 0.000 0.190 265 D C 2.328 178.584 176.300 -0.075 0.000 0.995 265 D CA 0.844 54.834 54.000 -0.017 0.000 0.834 265 D CB -0.697 40.134 40.800 0.052 0.000 0.967 265 D HN 0.103 nan 8.370 nan 0.000 0.446 266 V N 1.030 120.925 119.914 -0.031 0.000 2.469 266 V HA -0.172 3.948 4.120 0.000 0.000 0.251 266 V C 2.506 178.524 176.094 -0.127 0.000 1.064 266 V CA 1.950 64.183 62.300 -0.111 0.000 1.066 266 V CB -1.236 30.424 31.823 -0.272 0.000 0.667 266 V HN 0.288 nan 8.190 nan 0.000 0.461 267 G N 0.593 109.324 108.800 -0.116 0.000 2.553 267 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 267 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 267 G C 1.628 176.142 174.900 -0.642 0.000 1.195 267 G CA 1.101 46.061 45.100 -0.232 0.000 0.779 267 G HN 0.592 nan 8.290 nan 0.000 0.577 268 G N 0.776 109.025 108.800 -0.918 0.000 2.422 268 G HA2 0.113 4.073 3.960 0.000 0.000 0.218 268 G HA3 0.113 4.073 3.960 0.000 0.000 0.218 268 G C 2.024 176.819 174.900 -0.174 0.000 1.140 268 G CA 1.447 46.226 45.100 -0.534 0.000 0.775 268 G HN 0.699 nan 8.290 nan 0.000 0.545 269 A N 1.252 123.990 122.820 -0.137 0.000 1.902 269 A HA 0.268 4.588 4.320 0.000 0.000 0.217 269 A C 2.816 180.422 177.584 0.037 0.000 1.181 269 A CA 2.224 54.244 52.037 -0.028 0.000 0.623 269 A CB -0.794 18.172 19.000 -0.057 0.000 0.818 269 A HN 0.713 nan 8.150 nan 0.000 0.443 270 A N -0.358 122.441 122.820 -0.035 0.000 1.877 270 A HA -0.048 4.272 4.320 0.000 0.000 0.216 270 A C 2.126 179.714 177.584 0.007 0.000 1.186 270 A CA 1.719 53.744 52.037 -0.019 0.000 0.620 270 A CB -0.773 18.204 19.000 -0.038 0.000 0.822 270 A HN 0.797 nan 8.150 nan 0.000 0.443 271 L N -0.876 120.352 121.223 0.008 0.000 2.051 271 L HA -0.223 4.117 4.340 0.000 0.000 0.214 271 L C 2.221 179.131 176.870 0.066 0.000 1.076 271 L CA 2.681 57.546 54.840 0.042 0.000 0.758 271 L CB -0.766 41.331 42.059 0.063 0.000 0.890 271 L HN 0.510 nan 8.230 nan 0.000 0.433 272 F N -0.415 119.516 119.950 -0.032 0.000 2.046 272 F HA -0.260 4.267 4.527 0.000 0.000 0.297 272 F C 2.074 177.867 175.800 -0.013 0.000 1.123 272 F CA 2.037 60.025 58.000 -0.020 0.000 1.199 272 F CB -0.328 38.655 39.000 -0.028 0.000 0.972 272 F HN 0.040 nan 8.300 nan 0.000 0.474 273 L N 0.311 121.325 121.223 -0.348 0.000 2.191 273 L HA -0.192 4.148 4.340 0.000 0.000 0.212 273 L C 1.805 178.486 176.870 -0.314 0.000 1.103 273 L CA 0.913 55.470 54.840 -0.473 0.000 0.769 273 L CB -0.499 41.472 42.059 -0.146 0.000 0.908 273 L HN 0.314 nan 8.230 nan 0.000 0.438 274 L N -1.210 119.903 121.223 -0.183 0.000 2.628 274 L HA 0.118 4.459 4.340 0.000 0.000 0.229 274 L C 0.983 177.795 176.870 -0.096 0.000 1.137 274 L CA -0.285 54.493 54.840 -0.103 0.000 0.909 274 L CB -0.045 41.990 42.059 -0.040 0.000 1.137 274 L HN 0.180 nan 8.230 nan 0.000 0.470 275 S N -2.254 113.356 115.700 -0.150 0.000 2.664 275 S HA 0.500 4.971 4.470 0.000 0.000 0.304 275 S C -2.027 172.510 174.600 -0.104 0.000 1.099 275 S CA -1.364 56.783 58.200 -0.089 0.000 1.003 275 S CB 1.734 64.914 63.200 -0.034 0.000 1.092 275 S HN -0.230 nan 8.310 nan 0.000 0.525 276 P HA -0.082 nan 4.420 nan 0.000 0.218 276 P C 1.430 178.714 177.300 -0.026 0.000 1.146 276 P CA 0.587 63.669 63.100 -0.029 0.000 0.813 276 P CB -0.022 31.678 31.700 -0.001 0.000 0.778 277 L N -0.519 120.700 121.223 -0.006 0.000 2.079 277 L HA -0.112 4.228 4.340 0.000 0.000 0.210 277 L C 1.933 178.810 176.870 0.013 0.000 1.081 277 L CA 1.802 56.685 54.840 0.073 0.000 0.752 277 L CB -1.402 40.792 42.059 0.224 0.000 0.896 277 L HN -0.107 nan 8.230 nan 0.000 0.433 278 A N -0.694 121.966 122.820 -0.268 0.000 2.411 278 A HA 0.042 4.363 4.320 0.000 0.000 0.251 278 A C 1.865 179.339 177.584 -0.184 0.000 1.317 278 A CA -0.059 51.718 52.037 -0.433 0.000 0.904 278 A CB -0.843 17.553 19.000 -1.006 0.000 0.993 278 A HN 0.510 nan 8.150 nan 0.000 0.504 279 R N -1.073 119.376 120.500 -0.085 0.000 2.346 279 R HA 0.197 4.537 4.340 0.000 0.000 0.199 279 R C 0.687 176.976 176.300 -0.018 0.000 1.015 279 R CA 1.106 57.178 56.100 -0.048 0.000 1.058 279 R CB -0.164 30.122 30.300 -0.024 0.000 0.921 279 R HN 0.286 nan 8.270 nan 0.000 0.475 280 A N 0.438 123.255 122.820 -0.006 0.000 2.585 280 A HA 0.298 4.619 4.320 0.000 0.000 0.266 280 A C -0.225 177.374 177.584 0.025 0.000 1.178 280 A CA -0.381 51.667 52.037 0.018 0.000 0.966 280 A CB 1.019 20.040 19.000 0.034 0.000 1.170 280 A HN 0.089 nan 8.150 nan 0.000 0.558 281 V N 1.067 120.982 119.914 0.001 0.000 2.347 281 V HA 0.681 4.801 4.120 0.000 0.000 0.280 281 V C -0.004 176.086 176.094 -0.006 0.000 1.021 281 V CA -0.138 62.170 62.300 0.013 0.000 0.847 281 V CB 0.941 32.775 31.823 0.018 0.000 0.990 281 V HN 0.341 nan 8.190 nan 0.000 0.444 282 S N 3.233 118.946 115.700 0.022 0.000 2.537 282 S HA 0.668 5.138 4.470 0.000 0.000 0.270 282 S C 0.482 175.110 174.600 0.046 0.000 1.142 282 S CA 0.537 58.754 58.200 0.028 0.000 0.870 282 S CB 1.695 64.916 63.200 0.035 0.000 1.112 282 S HN 2.077 nan 8.310 nan 0.000 0.466 283 G N 1.100 109.930 108.800 0.049 0.000 2.148 283 G HA2 -0.194 3.766 3.960 0.000 0.000 0.254 283 G HA3 -0.194 3.766 3.960 0.000 0.000 0.254 283 G C 0.309 175.231 174.900 0.036 0.000 0.981 283 G CA 0.449 45.583 45.100 0.056 0.000 0.670 283 G HN 1.862 nan 8.290 nan 0.000 0.528 284 V N -1.999 117.928 119.914 0.023 0.000 2.837 284 V HA 0.910 5.030 4.120 0.000 0.000 0.310 284 V C 0.267 176.338 176.094 -0.039 0.000 1.059 284 V CA 0.037 62.341 62.300 0.006 0.000 1.004 284 V CB 1.989 33.825 31.823 0.022 0.000 1.045 284 V HN 0.374 nan 8.190 nan 0.000 0.465 285 T N 6.020 120.527 114.554 -0.078 0.000 2.788 285 T HA 0.535 4.885 4.350 0.000 0.000 0.296 285 T C -0.634 173.898 174.700 -0.280 0.000 1.009 285 T CA -0.052 61.923 62.100 -0.209 0.000 0.949 285 T CB 0.782 69.488 68.868 -0.270 0.000 0.946 285 T HN 0.769 nan 8.240 nan 0.000 0.453 286 L N 4.977 126.036 121.223 -0.274 0.000 2.265 286 L HA 0.458 4.798 4.340 0.000 0.000 0.289 286 L C -1.193 175.478 176.870 -0.332 0.000 1.033 286 L CA -0.759 53.957 54.840 -0.206 0.000 0.814 286 L CB 0.139 42.151 42.059 -0.078 0.000 1.203 286 L HN 0.565 nan 8.230 nan 0.000 0.423 287 Y N 4.956 125.124 120.300 -0.220 0.000 2.585 287 Y HA 0.290 4.840 4.550 0.000 0.000 0.354 287 Y C 0.357 176.179 175.900 -0.130 0.000 1.024 287 Y CA -0.386 57.575 58.100 -0.232 0.000 1.321 287 Y CB 0.561 38.717 38.460 -0.507 0.000 1.151 287 Y HN 0.295 nan 8.280 nan 0.000 0.525 288 V N 3.950 123.863 119.914 -0.003 0.000 2.174 288 V HA 0.132 4.252 4.120 0.000 0.000 0.259 288 V C -0.109 176.021 176.094 0.060 0.000 1.261 288 V CA -0.305 61.999 62.300 0.006 0.000 1.137 288 V CB -0.103 31.681 31.823 -0.065 0.000 1.290 288 V HN 0.820 nan 8.190 nan 0.000 0.486 289 D N 1.015 121.488 120.400 0.122 0.000 2.602 289 D HA 0.061 4.702 4.640 0.000 0.000 0.265 289 D C 0.473 176.856 176.300 0.139 0.000 1.454 289 D CA -0.517 53.577 54.000 0.157 0.000 0.795 289 D CB -0.230 40.701 40.800 0.218 0.000 1.140 289 D HN 0.259 nan 8.370 nan 0.000 0.486 290 N N 0.709 119.476 118.700 0.112 0.000 2.741 290 N HA -0.148 4.592 4.740 0.000 0.000 0.251 290 N C 1.210 176.763 175.510 0.072 0.000 1.112 290 N CA 1.546 54.646 53.050 0.083 0.000 0.750 290 N CB -1.515 37.019 38.487 0.078 0.000 1.119 290 N HN 0.756 nan 8.380 nan 0.000 0.561 291 G N -1.043 107.833 108.800 0.126 0.000 2.159 291 G HA2 -0.364 3.596 3.960 0.000 0.000 0.256 291 G HA3 -0.364 3.596 3.960 0.000 0.000 0.256 291 G C 0.844 175.750 174.900 0.010 0.000 0.977 291 G CA 0.548 45.715 45.100 0.111 0.000 0.652 291 G HN 0.461 nan 8.290 nan 0.000 0.531 292 L N 1.597 122.856 121.223 0.059 0.000 2.187 292 L HA -0.015 4.325 4.340 0.000 0.000 0.213 292 L C 2.774 179.608 176.870 -0.060 0.000 1.100 292 L CA 2.862 57.704 54.840 0.003 0.000 0.765 292 L CB -0.494 41.610 42.059 0.075 0.000 0.904 292 L HN 0.657 nan 8.230 nan 0.000 0.437 293 H N -1.160 117.825 119.070 -0.142 0.000 2.422 293 H HA -0.091 4.465 4.556 0.000 0.000 0.298 293 H C 1.721 176.883 175.328 -0.277 0.000 1.098 293 H CA 1.356 57.202 56.048 -0.337 0.000 1.315 293 H CB -0.520 28.711 29.762 -0.885 0.000 1.382 293 H HN 0.419 nan 8.280 nan 0.000 0.523 294 A N 1.845 124.071 122.820 -0.989 0.000 2.066 294 A HA 0.089 4.409 4.320 0.000 0.000 0.218 294 A C 1.449 178.827 177.584 -0.342 0.000 1.157 294 A CA 0.261 51.841 52.037 -0.762 0.000 0.670 294 A CB -0.219 18.382 19.000 -0.666 0.000 0.804 294 A HN 0.228 nan 8.150 nan 0.000 0.453 295 M N -0.424 119.030 119.600 -0.242 0.000 2.233 295 M HA 0.269 4.749 4.480 0.000 0.000 0.350 295 M C 1.386 177.626 176.300 -0.100 0.000 1.176 295 M CA -0.057 55.157 55.300 -0.143 0.000 1.150 295 M CB 0.383 32.916 32.600 -0.111 0.000 1.530 295 M HN 0.180 nan 8.290 nan 0.000 0.459 296 G N 1.937 110.691 108.800 -0.075 0.000 2.796 296 G HA2 0.105 4.065 3.960 0.000 0.000 0.210 296 G HA3 0.105 4.065 3.960 0.000 0.000 0.210 296 G C 0.394 175.281 174.900 -0.022 0.000 1.146 296 G CA 0.092 45.164 45.100 -0.047 0.000 0.779 296 G HN 0.630 nan 8.290 nan 0.000 0.535 297 Q N -0.350 119.435 119.800 -0.025 0.000 2.305 297 Q HA 0.583 4.924 4.340 0.000 0.000 0.271 297 Q C -0.802 175.191 176.000 -0.012 0.000 1.046 297 Q CA -0.868 54.931 55.803 -0.007 0.000 0.798 297 Q CB 2.625 31.353 28.738 -0.016 0.000 1.286 297 Q HN 0.179 nan 8.270 nan 0.000 0.435 298 A N 1.576 124.417 122.820 0.035 0.000 2.520 298 A HA 0.194 4.514 4.320 0.000 0.000 0.245 298 A C 1.031 178.591 177.584 -0.040 0.000 1.072 298 A CA 0.016 52.048 52.037 -0.008 0.000 0.761 298 A CB 0.077 19.170 19.000 0.156 0.000 1.004 298 A HN 0.709 nan 8.150 nan 0.000 0.499 299 V N -0.220 119.636 119.914 -0.096 0.000 3.235 299 V HA 0.044 4.164 4.120 0.000 0.000 0.259 299 V C 0.818 176.881 176.094 -0.053 0.000 1.133 299 V CA 1.416 63.673 62.300 -0.072 0.000 1.128 299 V CB -0.443 31.325 31.823 -0.091 0.000 0.757 299 V HN 0.821 nan 8.190 nan 0.000 0.469 300 D N 0.602 120.970 120.400 -0.054 0.000 2.587 300 D HA 0.168 4.809 4.640 0.000 0.000 0.233 300 D C 0.760 177.069 176.300 0.015 0.000 1.213 300 D CA 0.134 54.122 54.000 -0.021 0.000 0.827 300 D CB 0.096 40.881 40.800 -0.025 0.000 1.006 300 D HN 0.378 nan 8.370 nan 0.000 0.490 301 S N 0.227 115.939 115.700 0.020 0.000 2.566 301 S HA 0.028 4.498 4.470 0.000 0.000 0.280 301 S C 1.223 175.837 174.600 0.023 0.000 1.343 301 S CA -0.330 57.891 58.200 0.035 0.000 1.036 301 S CB 0.749 63.967 63.200 0.030 0.000 0.866 301 S HN 0.260 nan 8.310 nan 0.000 0.526 302 R N 2.051 122.565 120.500 0.024 0.000 2.307 302 R HA 0.038 4.379 4.340 0.000 0.000 0.199 302 R C 1.758 178.064 176.300 0.011 0.000 1.000 302 R CA 0.793 56.903 56.100 0.016 0.000 1.023 302 R CB -0.134 30.175 30.300 0.015 0.000 0.908 302 R HN 0.544 nan 8.270 nan 0.000 0.473 303 S N -0.071 115.636 115.700 0.012 0.000 2.501 303 S HA 0.135 4.606 4.470 0.000 0.000 0.220 303 S C 0.705 175.308 174.600 0.004 0.000 0.997 303 S CA 0.596 58.800 58.200 0.008 0.000 0.919 303 S CB 0.255 63.460 63.200 0.008 0.000 0.778 303 S HN 0.108 nan 8.310 nan 0.000 0.523 304 M N 1.566 121.169 119.600 0.004 0.000 2.598 304 M HA 0.491 4.971 4.480 0.000 0.000 0.317 304 M C -2.950 173.349 176.300 -0.002 0.000 1.201 304 M CA -2.982 52.318 55.300 -0.001 0.000 0.971 304 M CB -0.442 32.155 32.600 -0.005 0.000 1.657 304 M HN -0.271 nan 8.290 nan 0.000 0.470 305 P HA 0.415 nan 4.420 nan 0.000 0.276 305 P C -2.226 175.071 177.300 -0.006 0.000 1.230 305 P CA -0.598 62.499 63.100 -0.004 0.000 0.776 305 P CB -0.527 31.170 31.700 -0.005 0.000 0.888 306 P HA 0.000 nan 4.420 nan 0.000 0.216 306 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 306 P CB 0.000 31.701 31.700 0.002 0.000 0.726