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 2qc8_1_J DATA FIRST_RESID 10 DATA SEQUENCE NKGIKQVYMS LPQGEKVQAM YIWIDGTGEG LRCKTRTLDS EPKCVEELPE DATA SEQUENCE WNFDGSSTLQ SEGSNSDMYL VPAAMFRDPF RKDPNKLVLC EVFKYNRRPA DATA SEQUENCE ETNLRHTCKR IMDMVSNQHP WFGMEQEYTL MGTDGHPFGW PSNGFPGPQG DATA SEQUENCE PYYCGVGADR AYGRDIVEAH YRACLYAGVK IAGTNAEVMP AQWEFQIGPC DATA SEQUENCE EGISMGDHLW VARFILHRVC EDFGVIATFD PKPIPGNWNG AGCHTNFSTK DATA SEQUENCE AMREENGLKY IEEAIEKLSK RHQYHIRAYD PKGGLDNARR LTGFHETSNI DATA SEQUENCE NDFSAGVANR SASIRIPRTV GQEKKGYFED RRPSANCDPF SVTEALIRTC DATA SEQUENCE LLNETG 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.498 175.510 -0.020 0.000 1.280 10 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 10 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 11 K N 1.099 121.477 120.400 -0.038 0.000 2.296 11 K HA 0.062 4.384 4.320 0.003 0.000 0.200 11 K C 1.606 178.192 176.600 -0.023 0.000 1.048 11 K CA 0.963 57.221 56.287 -0.048 0.000 0.966 11 K CB -0.100 32.342 32.500 -0.097 0.000 0.754 11 K HN 0.671 nan 8.250 nan 0.000 0.466 12 G N 1.585 110.378 108.800 -0.013 0.000 2.403 12 G HA2 -0.144 3.818 3.960 0.003 0.000 0.216 12 G HA3 -0.144 3.818 3.960 0.003 0.000 0.216 12 G C 1.639 176.551 174.900 0.020 0.000 1.154 12 G CA 0.160 45.258 45.100 -0.003 0.000 0.784 12 G HN 0.130 nan 8.290 nan 0.000 0.538 13 I N 0.492 121.087 120.570 0.042 0.000 2.142 13 I HA -0.171 4.001 4.170 0.003 0.000 0.240 13 I C 2.669 178.902 176.117 0.194 0.000 1.078 13 I CA 1.477 62.837 61.300 0.100 0.000 1.343 13 I CB -0.275 37.794 38.000 0.115 0.000 1.046 13 I HN 0.116 nan 8.210 nan 0.000 0.405 14 K N 0.738 121.223 120.400 0.142 0.000 2.044 14 K HA -0.313 4.009 4.320 0.003 0.000 0.210 14 K C 2.287 178.974 176.600 0.144 0.000 1.049 14 K CA 1.948 58.325 56.287 0.149 0.000 0.927 14 K CB -0.111 32.411 32.500 0.037 0.000 0.713 14 K HN 0.101 nan 8.250 nan 0.000 0.443 15 Q N 0.620 120.460 119.800 0.067 0.000 2.181 15 Q HA -0.105 4.236 4.340 0.003 0.000 0.205 15 Q C 1.871 177.887 176.000 0.028 0.000 0.980 15 Q CA 1.420 57.243 55.803 0.034 0.000 0.862 15 Q CB -0.178 28.561 28.738 0.001 0.000 0.905 15 Q HN 0.223 nan 8.270 nan 0.000 0.429 16 V N -0.236 119.682 119.914 0.008 0.000 2.295 16 V HA -0.278 3.844 4.120 0.003 0.000 0.246 16 V C 1.754 177.790 176.094 -0.096 0.000 1.049 16 V CA 1.974 64.228 62.300 -0.077 0.000 1.024 16 V CB -0.795 30.926 31.823 -0.170 0.000 0.648 16 V HN 0.369 nan 8.190 nan 0.000 0.447 17 Y N -1.102 119.194 120.300 -0.007 0.000 2.256 17 Y HA -0.177 4.374 4.550 0.003 0.000 0.288 17 Y C 2.484 178.384 175.900 0.001 0.000 1.155 17 Y CA 1.199 59.298 58.100 -0.002 0.000 1.203 17 Y CB -0.332 38.126 38.460 -0.002 0.000 0.980 17 Y HN 0.166 nan 8.280 nan 0.000 0.530 18 M N -1.292 118.398 119.600 0.149 0.000 2.595 18 M HA -0.040 4.441 4.480 0.003 0.000 0.248 18 M C 1.553 177.881 176.300 0.047 0.000 1.119 18 M CA 0.855 56.208 55.300 0.087 0.000 1.079 18 M CB -0.654 31.984 32.600 0.064 0.000 1.472 18 M HN 0.079 nan 8.290 nan 0.000 0.501 19 S N 0.388 116.104 115.700 0.027 0.000 2.558 19 S HA 0.216 4.688 4.470 0.003 0.000 0.217 19 S C 0.866 175.469 174.600 0.006 0.000 0.975 19 S CA -0.089 58.114 58.200 0.006 0.000 0.912 19 S CB -0.026 63.165 63.200 -0.014 0.000 0.776 19 S HN 0.380 nan 8.310 nan 0.000 0.526 20 L N 4.152 125.386 121.223 0.017 0.000 2.477 20 L HA 0.185 4.527 4.340 0.003 0.000 0.272 20 L C -2.004 174.883 176.870 0.028 0.000 1.157 20 L CA -1.563 53.288 54.840 0.019 0.000 0.889 20 L CB -0.136 41.947 42.059 0.039 0.000 1.158 20 L HN 0.030 nan 8.230 nan 0.000 0.473 21 P HA -0.029 nan 4.420 nan 0.000 0.267 21 P C -0.164 177.153 177.300 0.029 0.000 1.209 21 P CA -0.238 62.876 63.100 0.023 0.000 0.763 21 P CB 0.671 32.381 31.700 0.016 0.000 0.816 22 Q N 2.441 122.261 119.800 0.033 0.000 2.432 22 Q HA 0.222 4.564 4.340 0.003 0.000 0.205 22 Q C 0.834 176.852 176.000 0.030 0.000 0.945 22 Q CA 0.383 56.208 55.803 0.036 0.000 0.924 22 Q CB -0.106 28.658 28.738 0.043 0.000 1.016 22 Q HN 0.602 nan 8.270 nan 0.000 0.503 23 G N 0.439 109.254 108.800 0.025 0.000 2.548 23 G HA2 -0.296 3.666 3.960 0.003 0.000 0.208 23 G HA3 -0.296 3.666 3.960 0.003 0.000 0.208 23 G C 0.032 174.943 174.900 0.018 0.000 1.308 23 G CA -0.060 45.052 45.100 0.020 0.000 0.924 23 G HN 0.098 nan 8.290 nan 0.000 0.540 24 E N 0.755 120.964 120.200 0.014 0.000 2.285 24 E HA 0.080 4.432 4.350 0.003 0.000 0.194 24 E C 1.257 177.865 176.600 0.012 0.000 0.997 24 E CA 1.422 57.829 56.400 0.012 0.000 0.845 24 E CB -0.070 29.634 29.700 0.008 0.000 0.782 24 E HN 0.560 nan 8.360 nan 0.000 0.491 25 K N 0.626 121.034 120.400 0.014 0.000 2.219 25 K HA 0.409 4.730 4.320 0.003 0.000 0.258 25 K C -0.017 176.596 176.600 0.021 0.000 1.008 25 K CA -0.158 56.136 56.287 0.013 0.000 0.928 25 K CB 1.454 33.961 32.500 0.011 0.000 0.983 25 K HN 0.013 nan 8.250 nan 0.000 0.484 26 V N 1.974 121.901 119.914 0.021 0.000 2.709 26 V HA 0.213 4.335 4.120 0.003 0.000 0.308 26 V C -0.486 175.633 176.094 0.042 0.000 1.062 26 V CA -0.974 61.347 62.300 0.034 0.000 0.901 26 V CB 1.931 33.772 31.823 0.030 0.000 1.003 26 V HN 0.617 nan 8.190 nan 0.000 0.425 27 Q N 2.458 122.297 119.800 0.065 0.000 2.257 27 Q HA 0.767 5.108 4.340 0.003 0.000 0.255 27 Q C -0.342 175.729 176.000 0.118 0.000 0.920 27 Q CA -0.425 55.429 55.803 0.085 0.000 0.927 27 Q CB 2.149 30.947 28.738 0.101 0.000 1.229 27 Q HN 0.916 nan 8.270 nan 0.000 0.433 28 A N 3.319 126.228 122.820 0.149 0.000 2.319 28 A HA 0.557 4.878 4.320 0.003 0.000 0.310 28 A C -0.895 176.907 177.584 0.363 0.000 1.152 28 A CA -0.646 51.532 52.037 0.236 0.000 0.783 28 A CB 0.785 19.962 19.000 0.294 0.000 1.184 28 A HN 0.839 nan 8.150 nan 0.000 0.474 29 M N 3.544 123.338 119.600 0.323 0.000 2.061 29 M HA 0.512 4.994 4.480 0.003 0.000 0.346 29 M C -1.753 174.775 176.300 0.380 0.000 1.112 29 M CA -0.362 55.147 55.300 0.349 0.000 1.021 29 M CB 0.278 33.016 32.600 0.230 0.000 1.530 29 M HN 0.642 nan 8.290 nan 0.000 0.437 30 Y N 5.280 125.738 120.300 0.264 0.000 2.304 30 Y HA 0.532 5.084 4.550 0.003 0.000 0.328 30 Y C -0.246 175.815 175.900 0.268 0.000 1.123 30 Y CA -0.511 57.762 58.100 0.289 0.000 1.218 30 Y CB 0.842 39.563 38.460 0.434 0.000 1.207 30 Y HN 0.564 nan 8.280 nan 0.000 0.495 31 I N 3.608 124.335 120.570 0.261 0.000 2.545 31 I HA 0.417 4.589 4.170 0.003 0.000 0.292 31 I C -1.221 175.024 176.117 0.213 0.000 1.040 31 I CA -0.670 60.629 61.300 -0.002 0.000 1.068 31 I CB 1.582 39.349 38.000 -0.388 0.000 1.251 31 I HN 0.742 nan 8.210 nan 0.000 0.424 32 W N 5.478 126.654 121.300 -0.208 0.000 3.118 32 W HA 0.787 5.449 4.660 0.003 0.000 0.328 32 W C -2.108 174.246 176.519 -0.275 0.000 1.239 32 W CA -1.012 56.187 57.345 -0.244 0.000 1.176 32 W CB 0.388 29.678 29.460 -0.284 0.000 1.433 32 W HN 0.106 nan 8.180 nan 0.000 0.562 33 I N 3.471 123.941 120.570 -0.167 0.000 2.428 33 I HA 0.198 4.370 4.170 0.003 0.000 0.289 33 I C 0.380 176.450 176.117 -0.078 0.000 1.019 33 I CA -0.184 60.944 61.300 -0.287 0.000 1.351 33 I CB 0.600 38.322 38.000 -0.464 0.000 1.412 33 I HN 0.526 nan 8.210 nan 0.000 0.513 34 D N 3.917 124.257 120.400 -0.100 0.000 2.564 34 D HA 0.229 4.871 4.640 0.003 0.000 0.273 34 D C 1.300 177.630 176.300 0.049 0.000 1.192 34 D CA -0.579 53.423 54.000 0.004 0.000 1.080 34 D CB 0.317 41.070 40.800 -0.078 0.000 1.160 34 D HN 0.515 nan 8.370 nan 0.000 0.607 35 G N -1.616 107.231 108.800 0.079 0.000 2.470 35 G HA2 -0.203 3.758 3.960 0.003 0.000 0.220 35 G HA3 -0.203 3.758 3.960 0.003 0.000 0.220 35 G C 1.344 176.276 174.900 0.053 0.000 1.121 35 G CA 1.485 46.629 45.100 0.074 0.000 0.766 35 G HN 0.704 nan 8.290 nan 0.000 0.553 36 T N -2.642 111.938 114.554 0.042 0.000 3.085 36 T HA 0.306 4.657 4.350 0.003 0.000 0.263 36 T C 2.150 176.891 174.700 0.069 0.000 1.127 36 T CA 0.971 63.100 62.100 0.048 0.000 1.103 36 T CB -0.174 68.716 68.868 0.038 0.000 0.921 36 T HN 1.227 nan 8.240 nan 0.000 0.510 37 G N 1.103 109.943 108.800 0.066 0.000 2.205 37 G HA2 -0.328 3.634 3.960 0.003 0.000 0.269 37 G HA3 -0.328 3.634 3.960 0.003 0.000 0.269 37 G C 0.696 175.708 174.900 0.186 0.000 0.977 37 G CA 0.831 45.991 45.100 0.099 0.000 0.652 37 G HN 0.620 nan 8.290 nan 0.000 0.539 38 E N -0.636 119.669 120.200 0.175 0.000 2.391 38 E HA 0.275 4.626 4.350 0.003 0.000 0.206 38 E C 1.630 178.380 176.600 0.251 0.000 0.851 38 E CA 0.180 56.750 56.400 0.284 0.000 1.059 38 E CB 0.471 30.293 29.700 0.203 0.000 1.065 38 E HN 0.432 nan 8.360 nan 0.000 0.512 39 G N 1.387 110.239 108.800 0.087 0.000 2.415 39 G HA2 0.481 4.443 3.960 0.003 0.000 0.269 39 G HA3 0.481 4.443 3.960 0.003 0.000 0.269 39 G C -0.607 174.248 174.900 -0.074 0.000 1.209 39 G CA -0.380 44.720 45.100 -0.000 0.000 0.835 39 G HN -0.055 nan 8.290 nan 0.000 0.534 40 L N 1.813 122.992 121.223 -0.074 0.000 2.325 40 L HA 0.654 4.996 4.340 0.003 0.000 0.278 40 L C 0.121 176.803 176.870 -0.314 0.000 1.023 40 L CA -0.974 53.791 54.840 -0.126 0.000 0.811 40 L CB 1.685 43.857 42.059 0.188 0.000 1.249 40 L HN 0.380 nan 8.230 nan 0.000 0.431 41 R N 1.699 121.795 120.500 -0.673 0.000 2.771 41 R HA 0.734 5.076 4.340 0.003 0.000 0.274 41 R C -1.236 174.356 176.300 -1.180 0.000 0.987 41 R CA -0.581 54.902 56.100 -1.028 0.000 0.908 41 R CB 1.983 31.302 30.300 -1.636 0.000 1.213 41 R HN 0.872 nan 8.270 nan 0.000 0.468 42 C N -0.758 118.092 119.300 -0.750 0.000 3.318 42 C HA 0.874 5.336 4.460 0.003 0.000 0.322 42 C C -1.235 173.756 174.990 0.001 0.000 1.398 42 C CA -0.956 57.874 59.018 -0.313 0.000 1.339 42 C CB 2.327 30.028 27.740 -0.065 0.000 1.668 42 C HN 0.983 nan 8.230 nan 0.000 0.462 43 K N 0.079 120.643 120.400 0.273 0.000 2.607 43 K HA 0.769 5.091 4.320 0.003 0.000 0.287 43 K C -1.333 175.509 176.600 0.402 0.000 0.996 43 K CA -0.296 56.150 56.287 0.266 0.000 0.876 43 K CB 1.470 34.081 32.500 0.185 0.000 1.496 43 K HN 0.734 nan 8.250 nan 0.000 0.415 44 T N 1.249 116.023 114.554 0.366 0.000 2.856 44 T HA 0.560 4.912 4.350 0.003 0.000 0.283 44 T C -0.839 174.034 174.700 0.289 0.000 1.008 44 T CA -0.992 61.307 62.100 0.332 0.000 0.997 44 T CB 1.041 70.034 68.868 0.208 0.000 0.992 44 T HN 0.685 nan 8.240 nan 0.000 0.454 45 R N 0.182 120.709 120.500 0.044 0.000 2.854 45 R HA 0.745 5.087 4.340 0.003 0.000 0.271 45 R C -1.221 175.023 176.300 -0.094 0.000 0.994 45 R CA -0.875 55.117 56.100 -0.180 0.000 0.945 45 R CB 0.932 30.768 30.300 -0.773 0.000 1.194 45 R HN 0.457 nan 8.270 nan 0.000 0.476 46 T N 2.453 116.951 114.554 -0.093 0.000 2.837 46 T HA 0.447 4.799 4.350 0.003 0.000 0.285 46 T C -0.009 174.645 174.700 -0.077 0.000 0.984 46 T CA -0.574 61.498 62.100 -0.046 0.000 1.049 46 T CB 0.792 69.645 68.868 -0.025 0.000 0.947 46 T HN 0.306 nan 8.240 nan 0.000 0.472 47 L N 1.887 123.086 121.223 -0.041 0.000 2.333 47 L HA 0.463 4.805 4.340 0.003 0.000 0.269 47 L C 0.783 177.639 176.870 -0.023 0.000 1.010 47 L CA -1.026 53.788 54.840 -0.043 0.000 0.818 47 L CB 1.472 43.517 42.059 -0.023 0.000 1.306 47 L HN 0.489 nan 8.230 nan 0.000 0.430 48 D N -0.072 120.313 120.400 -0.025 0.000 2.219 48 D HA -0.042 4.599 4.640 0.003 0.000 0.205 48 D C 0.693 176.989 176.300 -0.007 0.000 0.970 48 D CA 0.988 54.979 54.000 -0.015 0.000 0.851 48 D CB 0.335 41.125 40.800 -0.017 0.000 0.943 48 D HN 0.576 nan 8.370 nan 0.000 0.488 49 S N -1.373 114.323 115.700 -0.006 0.000 2.688 49 S HA 0.300 4.772 4.470 0.003 0.000 0.275 49 S C -0.798 173.803 174.600 0.003 0.000 1.175 49 S CA -1.034 57.166 58.200 -0.000 0.000 0.818 49 S CB 2.494 65.693 63.200 -0.003 0.000 1.157 49 S HN -0.059 nan 8.310 nan 0.000 0.482 50 E N 1.931 122.133 120.200 0.004 0.000 2.259 50 E HA 0.383 4.735 4.350 0.003 0.000 0.281 50 E C -2.255 174.345 176.600 -0.001 0.000 1.037 50 E CA -2.086 54.318 56.400 0.006 0.000 0.854 50 E CB 0.520 30.223 29.700 0.006 0.000 1.051 50 E HN 0.419 nan 8.360 nan 0.000 0.409 51 P HA 0.133 nan 4.420 nan 0.000 0.280 51 P C -0.518 176.771 177.300 -0.018 0.000 1.244 51 P CA -0.260 62.834 63.100 -0.009 0.000 0.784 51 P CB 1.273 32.969 31.700 -0.007 0.000 0.913 52 K N 0.833 121.220 120.400 -0.022 0.000 2.356 52 K HA 0.143 4.465 4.320 0.003 0.000 0.195 52 K C 0.364 176.941 176.600 -0.039 0.000 1.037 52 K CA 0.544 56.814 56.287 -0.028 0.000 1.014 52 K CB -0.128 32.358 32.500 -0.023 0.000 0.815 52 K HN 0.745 nan 8.250 nan 0.000 0.507 53 C N -5.041 114.235 119.300 -0.040 0.000 3.312 53 C HA 0.298 4.759 4.460 0.003 0.000 0.332 53 C C 1.531 176.490 174.990 -0.053 0.000 1.340 53 C CA -1.261 57.725 59.018 -0.053 0.000 1.265 53 C CB 0.615 28.328 27.740 -0.045 0.000 1.563 53 C HN -0.071 nan 8.230 nan 0.000 0.471 54 V N 1.273 121.146 119.914 -0.069 0.000 2.370 54 V HA -0.222 3.900 4.120 0.003 0.000 0.252 54 V C 2.312 178.384 176.094 -0.036 0.000 1.068 54 V CA 3.009 65.270 62.300 -0.064 0.000 1.061 54 V CB -0.575 31.207 31.823 -0.069 0.000 0.656 54 V HN 1.007 nan 8.190 nan 0.000 0.455 55 E N -0.072 120.112 120.200 -0.027 0.000 2.265 55 E HA -0.172 4.180 4.350 0.003 0.000 0.196 55 E C 2.120 178.714 176.600 -0.009 0.000 0.996 55 E CA 1.306 57.697 56.400 -0.014 0.000 0.832 55 E CB -0.169 29.523 29.700 -0.014 0.000 0.756 55 E HN 0.738 nan 8.360 nan 0.000 0.491 56 E N -0.241 119.952 120.200 -0.012 0.000 2.442 56 E HA 0.042 4.394 4.350 0.003 0.000 0.195 56 E C 0.005 176.608 176.600 0.005 0.000 1.030 56 E CA -0.090 56.306 56.400 -0.006 0.000 0.869 56 E CB 0.206 29.900 29.700 -0.010 0.000 0.857 56 E HN 0.236 nan 8.360 nan 0.000 0.505 57 L N 3.546 124.774 121.223 0.008 0.000 2.380 57 L HA 0.180 4.522 4.340 0.003 0.000 0.273 57 L C -1.845 175.073 176.870 0.080 0.000 1.138 57 L CA -1.811 53.055 54.840 0.043 0.000 0.832 57 L CB 0.087 42.148 42.059 0.003 0.000 1.124 57 L HN -0.090 nan 8.230 nan 0.000 0.454 58 P HA 0.148 nan 4.420 nan 0.000 0.274 58 P C -0.638 176.786 177.300 0.208 0.000 1.246 58 P CA -0.565 62.593 63.100 0.097 0.000 0.795 58 P CB 0.735 32.446 31.700 0.017 0.000 1.006 59 E N -0.299 120.011 120.200 0.183 0.000 2.409 59 E HA 0.145 4.497 4.350 0.003 0.000 0.257 59 E C -0.612 176.201 176.600 0.354 0.000 1.150 59 E CA 0.264 56.828 56.400 0.274 0.000 0.942 59 E CB 0.367 30.191 29.700 0.207 0.000 0.979 59 E HN 0.450 nan 8.360 nan 0.000 0.447 60 W N 0.412 121.794 121.300 0.138 0.000 3.265 60 W HA 0.283 4.945 4.660 0.003 0.000 0.413 60 W C -1.372 175.149 176.519 0.003 0.000 1.047 60 W CA -0.230 57.112 57.345 -0.004 0.000 1.210 60 W CB 0.460 29.788 29.460 -0.219 0.000 1.476 60 W HN 0.725 nan 8.180 nan 0.000 0.624 61 N N 0.340 118.907 118.700 -0.221 0.000 3.261 61 N HA 0.515 5.257 4.740 0.003 0.000 0.248 61 N C -1.545 173.648 175.510 -0.528 0.000 1.498 61 N CA -0.349 52.501 53.050 -0.333 0.000 0.884 61 N CB 2.371 40.664 38.487 -0.323 0.000 1.428 61 N HN 0.494 nan 8.380 nan 0.000 0.517 62 F N -2.249 117.361 119.950 -0.567 0.000 2.817 62 F HA 0.437 4.965 4.527 0.003 0.000 0.317 62 F C -1.491 174.151 175.800 -0.264 0.000 1.168 62 F CA -1.063 56.651 58.000 -0.477 0.000 0.911 62 F CB 0.802 39.459 39.000 -0.572 0.000 1.337 62 F HN 0.312 nan 8.300 nan 0.000 0.464 63 D N 1.260 121.624 120.400 -0.059 0.000 2.416 63 D HA 0.260 4.901 4.640 0.003 0.000 0.240 63 D C 1.397 177.690 176.300 -0.010 0.000 1.250 63 D CA 0.623 54.566 54.000 -0.095 0.000 0.967 63 D CB 0.971 41.775 40.800 0.006 0.000 1.059 63 D HN 0.871 nan 8.370 nan 0.000 0.512 64 G N 2.302 110.896 108.800 -0.344 0.000 2.485 64 G HA2 -0.308 3.653 3.960 0.003 0.000 0.221 64 G HA3 -0.308 3.653 3.960 0.003 0.000 0.221 64 G C 1.491 176.420 174.900 0.049 0.000 1.115 64 G CA 1.106 46.144 45.100 -0.104 0.000 0.751 64 G HN 0.548 nan 8.290 nan 0.000 0.567 65 S N -0.418 115.278 115.700 -0.007 0.000 2.515 65 S HA 0.079 4.551 4.470 0.003 0.000 0.231 65 S C 1.973 176.598 174.600 0.041 0.000 0.987 65 S CA 1.411 59.614 58.200 0.007 0.000 0.936 65 S CB -0.007 63.177 63.200 -0.027 0.000 0.766 65 S HN 0.135 nan 8.310 nan 0.000 0.528 66 S N 0.812 116.561 115.700 0.082 0.000 2.539 66 S HA 0.161 4.632 4.470 0.003 0.000 0.221 66 S C 1.234 175.900 174.600 0.110 0.000 0.987 66 S CA 0.378 58.627 58.200 0.082 0.000 0.929 66 S CB 0.637 63.884 63.200 0.077 0.000 0.832 66 S HN 0.877 nan 8.310 nan 0.000 0.492 67 T N -0.999 113.660 114.554 0.175 0.000 3.132 67 T HA 0.362 4.714 4.350 0.003 0.000 0.274 67 T C 0.538 175.322 174.700 0.141 0.000 1.011 67 T CA -0.337 61.871 62.100 0.180 0.000 0.899 67 T CB -0.045 69.041 68.868 0.365 0.000 1.089 67 T HN 0.040 nan 8.240 nan 0.000 0.543 68 L N 0.066 121.353 121.223 0.106 0.000 4.140 68 L HA -0.185 4.157 4.340 0.003 0.000 0.406 68 L C 0.854 177.777 176.870 0.088 0.000 1.175 68 L CA 1.148 56.034 54.840 0.076 0.000 0.939 68 L CB -1.750 40.343 42.059 0.056 0.000 2.105 68 L HN 0.525 nan 8.230 nan 0.000 0.803 69 Q N -1.739 118.129 119.800 0.114 0.000 2.189 69 Q HA 0.435 4.776 4.340 0.003 0.000 0.223 69 Q C 0.590 176.626 176.000 0.059 0.000 0.828 69 Q CA 0.579 56.447 55.803 0.108 0.000 0.967 69 Q CB 1.060 29.911 28.738 0.188 0.000 1.139 69 Q HN 0.684 nan 8.270 nan 0.000 0.497 70 S N -1.041 114.676 115.700 0.028 0.000 2.703 70 S HA 0.395 4.867 4.470 0.003 0.000 0.273 70 S C -1.460 173.125 174.600 -0.025 0.000 1.178 70 S CA -1.114 57.083 58.200 -0.006 0.000 0.838 70 S CB 1.497 64.669 63.200 -0.048 0.000 1.178 70 S HN -0.043 nan 8.310 nan 0.000 0.494 71 E N 0.182 120.350 120.200 -0.053 0.000 2.231 71 E HA 0.377 4.729 4.350 0.003 0.000 0.277 71 E C 1.253 177.810 176.600 -0.073 0.000 0.999 71 E CA -0.331 56.035 56.400 -0.058 0.000 0.827 71 E CB 1.182 30.838 29.700 -0.074 0.000 1.101 71 E HN 0.882 nan 8.360 nan 0.000 0.393 72 G N 1.937 110.702 108.800 -0.057 0.000 2.469 72 G HA2 -0.323 3.639 3.960 0.003 0.000 0.220 72 G HA3 -0.323 3.639 3.960 0.003 0.000 0.220 72 G C 1.409 176.264 174.900 -0.075 0.000 1.136 72 G CA 1.360 46.424 45.100 -0.060 0.000 0.759 72 G HN 0.514 nan 8.290 nan 0.000 0.562 73 S N -0.740 114.912 115.700 -0.079 0.000 2.489 73 S HA 0.063 4.535 4.470 0.003 0.000 0.228 73 S C 1.079 175.610 174.600 -0.114 0.000 0.995 73 S CA 0.656 58.805 58.200 -0.085 0.000 0.934 73 S CB 0.129 63.283 63.200 -0.076 0.000 0.771 73 S HN 0.268 nan 8.310 nan 0.000 0.522 74 N N 1.011 119.626 118.700 -0.142 0.000 2.733 74 N HA 0.309 5.051 4.740 0.003 0.000 0.271 74 N C 0.318 175.724 175.510 -0.174 0.000 1.720 74 N CA 0.199 53.138 53.050 -0.185 0.000 0.803 74 N CB 1.045 39.356 38.487 -0.293 0.000 1.208 74 N HN 0.260 nan 8.380 nan 0.000 0.498 75 S N -1.087 114.518 115.700 -0.159 0.000 2.499 75 S HA 0.149 4.621 4.470 0.003 0.000 0.225 75 S C 0.221 174.666 174.600 -0.257 0.000 1.050 75 S CA -0.091 58.007 58.200 -0.170 0.000 0.928 75 S CB -0.022 63.097 63.200 -0.136 0.000 0.803 75 S HN 0.247 nan 8.310 nan 0.000 0.506 76 D N 2.367 122.602 120.400 -0.275 0.000 2.488 76 D HA 0.352 4.994 4.640 0.003 0.000 0.238 76 D C -0.261 175.733 176.300 -0.509 0.000 1.138 76 D CA 1.003 54.764 54.000 -0.400 0.000 0.873 76 D CB 0.193 40.783 40.800 -0.350 0.000 1.183 76 D HN 0.333 nan 8.370 nan 0.000 0.458 77 M N 1.291 120.431 119.600 -0.765 0.000 2.457 77 M HA 0.296 4.777 4.480 0.003 0.000 0.300 77 M C -0.975 174.993 176.300 -0.554 0.000 1.141 77 M CA -0.985 53.892 55.300 -0.704 0.000 0.901 77 M CB 1.707 33.766 32.600 -0.902 0.000 1.687 77 M HN 0.226 nan 8.290 nan 0.000 0.449 78 Y N 1.985 122.214 120.300 -0.119 0.000 2.336 78 Y HA 0.409 4.960 4.550 0.003 0.000 0.331 78 Y C -0.172 175.806 175.900 0.129 0.000 1.211 78 Y CA 0.088 58.205 58.100 0.028 0.000 1.346 78 Y CB 0.564 39.086 38.460 0.104 0.000 1.271 78 Y HN 0.460 nan 8.280 nan 0.000 0.538 79 L N 3.556 124.972 121.223 0.322 0.000 2.343 79 L HA 0.501 4.843 4.340 0.003 0.000 0.278 79 L C -1.258 175.822 176.870 0.350 0.000 0.996 79 L CA -0.802 54.206 54.840 0.281 0.000 0.831 79 L CB 1.415 43.592 42.059 0.197 0.000 1.232 79 L HN 0.304 nan 8.230 nan 0.000 0.413 80 V N 4.666 124.779 119.914 0.332 0.000 2.357 80 V HA 0.333 4.455 4.120 0.003 0.000 0.284 80 V C -2.100 174.103 176.094 0.182 0.000 1.018 80 V CA -1.970 60.484 62.300 0.256 0.000 0.841 80 V CB 1.512 33.498 31.823 0.272 0.000 0.991 80 V HN 0.548 nan 8.190 nan 0.000 0.437 81 P HA 0.048 nan 4.420 nan 0.000 0.263 81 P C 0.266 177.590 177.300 0.040 0.000 1.175 81 P CA 0.625 63.724 63.100 -0.000 0.000 0.761 81 P CB 0.927 32.595 31.700 -0.053 0.000 0.794 82 A N 2.903 125.746 122.820 0.037 0.000 1.964 82 A HA 0.635 4.957 4.320 0.003 0.000 0.198 82 A C 0.486 178.101 177.584 0.053 0.000 1.599 82 A CA 0.926 53.001 52.037 0.064 0.000 0.968 82 A CB -0.020 19.036 19.000 0.092 0.000 1.029 82 A HN 0.557 nan 8.150 nan 0.000 0.508 83 A N -0.257 122.600 122.820 0.062 0.000 2.427 83 A HA 0.696 5.018 4.320 0.003 0.000 0.298 83 A C -0.772 176.790 177.584 -0.037 0.000 1.036 83 A CA -0.192 51.850 52.037 0.009 0.000 0.701 83 A CB 0.863 19.946 19.000 0.138 0.000 1.250 83 A HN 0.476 nan 8.150 nan 0.000 0.412 84 M N 2.498 121.958 119.600 -0.233 0.000 2.300 84 M HA 0.789 5.271 4.480 0.003 0.000 0.348 84 M C -1.863 174.152 176.300 -0.474 0.000 1.151 84 M CA -0.285 54.894 55.300 -0.202 0.000 1.046 84 M CB 0.658 33.160 32.600 -0.165 0.000 1.647 84 M HN 0.658 nan 8.290 nan 0.000 0.451 85 F N 1.605 121.521 119.950 -0.057 0.000 2.640 85 F HA 0.587 5.116 4.527 0.003 0.000 0.324 85 F C -0.136 175.642 175.800 -0.037 0.000 1.077 85 F CA -0.918 57.044 58.000 -0.064 0.000 0.965 85 F CB 1.556 40.510 39.000 -0.078 0.000 1.351 85 F HN 0.441 nan 8.300 nan 0.000 0.487 86 R N 0.555 121.145 120.500 0.151 0.000 2.441 86 R HA 0.179 4.520 4.340 0.003 0.000 0.284 86 R C -0.987 175.420 176.300 0.178 0.000 1.070 86 R CA -0.578 55.576 56.100 0.089 0.000 1.047 86 R CB 0.419 30.662 30.300 -0.095 0.000 1.016 86 R HN 0.415 nan 8.270 nan 0.000 0.477 87 D N 3.839 124.362 120.400 0.205 0.000 2.347 87 D HA 0.091 4.733 4.640 0.003 0.000 0.235 87 D C -1.610 174.759 176.300 0.115 0.000 1.149 87 D CA -2.167 51.941 54.000 0.180 0.000 0.850 87 D CB 1.434 42.359 40.800 0.209 0.000 1.061 87 D HN 0.264 nan 8.370 nan 0.000 0.487 88 P HA -0.014 nan 4.420 nan 0.000 0.236 88 P C 1.033 177.994 177.300 -0.565 0.000 1.177 88 P CA 0.335 63.169 63.100 -0.443 0.000 0.773 88 P CB 0.078 31.459 31.700 -0.532 0.000 0.878 89 F N 0.428 120.380 119.950 0.003 0.000 2.387 89 F HA 0.200 4.729 4.527 0.003 0.000 0.294 89 F C 2.454 178.249 175.800 -0.008 0.000 1.093 89 F CA 0.792 58.786 58.000 -0.010 0.000 1.420 89 F CB -0.609 38.410 39.000 0.033 0.000 1.086 89 F HN -0.196 nan 8.300 nan 0.000 0.531 90 R N -0.338 120.261 120.500 0.166 0.000 2.373 90 R HA 0.199 4.540 4.340 0.003 0.000 0.221 90 R C -0.296 176.048 176.300 0.074 0.000 0.893 90 R CA -0.102 56.070 56.100 0.120 0.000 1.049 90 R CB 0.430 30.823 30.300 0.154 0.000 1.119 90 R HN -0.018 nan 8.270 nan 0.000 0.535 91 K N 1.027 121.459 120.400 0.053 0.000 3.761 91 K HA -0.128 4.193 4.320 0.003 0.000 0.608 91 K C -1.301 175.423 176.600 0.207 0.000 2.573 91 K CA 0.308 56.655 56.287 0.100 0.000 1.978 91 K CB -0.237 32.268 32.500 0.007 0.000 2.706 91 K HN 0.067 nan 8.250 nan 0.000 0.171 92 D N 2.303 122.885 120.400 0.303 0.000 2.571 92 D HA -0.033 4.609 4.640 0.003 0.000 0.231 92 D C -1.410 174.956 176.300 0.110 0.000 1.133 92 D CA -0.320 53.778 54.000 0.163 0.000 0.862 92 D CB 0.415 41.290 40.800 0.125 0.000 1.179 92 D HN 0.227 nan 8.370 nan 0.000 0.474 93 P HA 0.107 nan 4.420 nan 0.000 0.278 93 P C -0.400 176.941 177.300 0.067 0.000 1.502 93 P CA -0.337 62.798 63.100 0.059 0.000 1.114 93 P CB 0.618 32.343 31.700 0.042 0.000 1.541 94 N N 1.570 120.326 118.700 0.094 0.000 2.467 94 N HA 0.204 4.946 4.740 0.003 0.000 0.262 94 N C 0.350 175.930 175.510 0.116 0.000 1.234 94 N CA 0.215 53.328 53.050 0.105 0.000 0.952 94 N CB 0.998 39.558 38.487 0.121 0.000 1.158 94 N HN 0.016 nan 8.380 nan 0.000 0.463 95 K N 0.940 121.412 120.400 0.119 0.000 2.443 95 K HA 0.531 4.852 4.320 0.003 0.000 0.251 95 K C -0.552 176.133 176.600 0.141 0.000 0.972 95 K CA -0.585 55.770 56.287 0.112 0.000 0.833 95 K CB 1.885 34.425 32.500 0.066 0.000 1.317 95 K HN 0.360 nan 8.250 nan 0.000 0.441 96 L N 1.344 122.652 121.223 0.142 0.000 2.329 96 L HA 0.567 4.909 4.340 0.003 0.000 0.279 96 L C -0.696 176.224 176.870 0.084 0.000 1.014 96 L CA -1.246 53.668 54.840 0.124 0.000 0.814 96 L CB 1.915 44.068 42.059 0.158 0.000 1.257 96 L HN 0.172 nan 8.230 nan 0.000 0.424 97 V N 3.969 123.875 119.914 -0.013 0.000 2.488 97 V HA 0.263 4.385 4.120 0.003 0.000 0.293 97 V C -0.302 175.753 176.094 -0.065 0.000 1.027 97 V CA -0.536 61.702 62.300 -0.103 0.000 0.862 97 V CB 1.939 33.505 31.823 -0.428 0.000 1.008 97 V HN 0.465 nan 8.190 nan 0.000 0.428 98 L N 5.328 126.576 121.223 0.042 0.000 2.380 98 L HA 0.568 4.910 4.340 0.003 0.000 0.273 98 L C -0.138 176.769 176.870 0.062 0.000 1.138 98 L CA 0.794 55.677 54.840 0.073 0.000 0.832 98 L CB 0.581 42.742 42.059 0.170 0.000 1.124 98 L HN 0.817 nan 8.230 nan 0.000 0.454 99 C N 3.429 122.785 119.300 0.094 0.000 2.614 99 C HA 0.499 4.961 4.460 0.003 0.000 0.320 99 C C -0.055 174.990 174.990 0.092 0.000 1.200 99 C CA -0.974 58.110 59.018 0.109 0.000 1.700 99 C CB 1.609 29.445 27.740 0.161 0.000 2.275 99 C HN 0.775 nan 8.230 nan 0.000 0.492 100 E N 0.694 120.946 120.200 0.087 0.000 2.301 100 E HA 0.423 4.775 4.350 0.003 0.000 0.275 100 E C -0.954 175.617 176.600 -0.048 0.000 1.030 100 E CA -0.236 56.143 56.400 -0.035 0.000 0.852 100 E CB 1.242 30.913 29.700 -0.048 0.000 1.060 100 E HN 0.417 nan 8.360 nan 0.000 0.401 101 V N 4.451 124.249 119.914 -0.194 0.000 2.439 101 V HA 0.320 4.442 4.120 0.003 0.000 0.282 101 V C -0.506 175.375 176.094 -0.355 0.000 1.039 101 V CA -0.235 62.022 62.300 -0.071 0.000 0.913 101 V CB 0.172 32.033 31.823 0.064 0.000 0.983 101 V HN 0.489 nan 8.190 nan 0.000 0.460 102 F N 2.635 122.643 119.950 0.097 0.000 2.579 102 F HA 0.608 5.137 4.527 0.003 0.000 0.324 102 F C 0.524 176.387 175.800 0.105 0.000 1.058 102 F CA -0.986 57.047 58.000 0.055 0.000 0.944 102 F CB 1.746 40.741 39.000 -0.009 0.000 1.245 102 F HN 0.311 nan 8.300 nan 0.000 0.477 103 K N 0.207 120.741 120.400 0.224 0.000 2.362 103 K HA 0.177 4.499 4.320 0.003 0.000 0.245 103 K C 0.809 177.503 176.600 0.156 0.000 1.040 103 K CA -0.469 55.888 56.287 0.116 0.000 0.961 103 K CB 0.330 32.833 32.500 0.005 0.000 1.252 103 K HN 0.740 nan 8.250 nan 0.000 0.503 104 Y N 0.541 120.873 120.300 0.053 0.000 2.193 104 Y HA -0.243 4.309 4.550 0.003 0.000 0.285 104 Y C 1.161 177.145 175.900 0.141 0.000 1.166 104 Y CA 1.556 59.678 58.100 0.037 0.000 1.181 104 Y CB -0.668 37.773 38.460 -0.031 0.000 0.976 104 Y HN 0.565 nan 8.280 nan 0.000 0.520 105 N N 0.854 119.207 118.700 -0.578 0.000 2.322 105 N HA 0.027 4.769 4.740 0.003 0.000 0.216 105 N C 0.113 175.517 175.510 -0.176 0.000 1.144 105 N CA 0.261 53.069 53.050 -0.403 0.000 0.830 105 N CB -0.406 37.675 38.487 -0.676 0.000 1.034 105 N HN 0.564 nan 8.380 nan 0.000 0.484 106 R N -1.657 118.814 120.500 -0.049 0.000 4.016 106 R HA -0.165 4.176 4.340 0.003 0.000 0.385 106 R C -0.488 175.771 176.300 -0.068 0.000 1.158 106 R CA 0.854 56.859 56.100 -0.159 0.000 1.117 106 R CB -1.117 28.995 30.300 -0.314 0.000 1.635 106 R HN 0.308 nan 8.270 nan 0.000 0.560 107 R N 0.932 121.418 120.500 -0.023 0.000 2.500 107 R HA 0.294 4.636 4.340 0.003 0.000 0.275 107 R C -2.197 174.171 176.300 0.114 0.000 1.051 107 R CA -2.416 53.694 56.100 0.016 0.000 1.088 107 R CB 0.075 30.337 30.300 -0.063 0.000 1.063 107 R HN -0.113 nan 8.270 nan 0.000 0.511 108 P HA -0.007 nan 4.420 nan 0.000 0.267 108 P C -0.588 176.613 177.300 -0.165 0.000 1.200 108 P CA 0.096 63.032 63.100 -0.273 0.000 0.772 108 P CB 0.435 31.912 31.700 -0.372 0.000 0.855 109 A N 2.675 125.376 122.820 -0.200 0.000 2.386 109 A HA 0.072 4.394 4.320 0.003 0.000 0.248 109 A C 1.348 178.898 177.584 -0.057 0.000 1.082 109 A CA -0.043 51.949 52.037 -0.074 0.000 0.789 109 A CB -0.114 18.867 19.000 -0.032 0.000 1.025 109 A HN 0.507 nan 8.150 nan 0.000 0.490 110 E N 0.266 120.461 120.200 -0.008 0.000 2.171 110 E HA -0.152 4.200 4.350 0.003 0.000 0.197 110 E C 1.722 178.330 176.600 0.014 0.000 0.997 110 E CA 2.283 58.688 56.400 0.008 0.000 0.810 110 E CB -0.296 29.420 29.700 0.027 0.000 0.738 110 E HN 0.830 nan 8.360 nan 0.000 0.467 111 T N -1.966 112.598 114.554 0.015 0.000 3.145 111 T HA 0.101 4.453 4.350 0.003 0.000 0.255 111 T C 0.573 175.272 174.700 -0.002 0.000 1.039 111 T CA -0.437 61.679 62.100 0.027 0.000 0.928 111 T CB -0.161 68.732 68.868 0.040 0.000 1.029 111 T HN -0.121 nan 8.240 nan 0.000 0.554 112 N N 2.021 120.686 118.700 -0.059 0.000 2.605 112 N HA 0.184 4.925 4.740 0.003 0.000 0.258 112 N C 0.679 176.147 175.510 -0.070 0.000 1.156 112 N CA -0.448 52.527 53.050 -0.125 0.000 1.008 112 N CB -0.156 38.158 38.487 -0.288 0.000 1.354 112 N HN 0.449 nan 8.380 nan 0.000 0.509 113 L N 1.830 123.056 121.223 0.006 0.000 2.509 113 L HA 0.137 4.478 4.340 0.003 0.000 0.222 113 L C 2.272 179.087 176.870 -0.091 0.000 1.123 113 L CA 0.063 54.937 54.840 0.056 0.000 0.856 113 L CB -0.086 42.097 42.059 0.206 0.000 0.985 113 L HN 0.446 nan 8.230 nan 0.000 0.456 114 R N -0.155 120.099 120.500 -0.411 0.000 2.120 114 R HA -0.221 4.120 4.340 0.003 0.000 0.234 114 R C 2.241 178.328 176.300 -0.355 0.000 1.123 114 R CA 1.492 57.062 56.100 -0.883 0.000 0.975 114 R CB -0.119 29.544 30.300 -1.062 0.000 0.866 114 R HN 0.335 nan 8.270 nan 0.000 0.446 115 H N -0.585 118.337 119.070 -0.247 0.000 2.326 115 H HA -0.029 4.529 4.556 0.003 0.000 0.301 115 H C 1.673 176.967 175.328 -0.058 0.000 1.081 115 H CA 2.449 58.427 56.048 -0.116 0.000 1.334 115 H CB -0.043 29.673 29.762 -0.078 0.000 1.385 115 H HN 0.089 nan 8.280 nan 0.000 0.504 116 T N -0.936 113.642 114.554 0.039 0.000 2.821 116 T HA -0.184 4.168 4.350 0.003 0.000 0.267 116 T C 2.325 177.017 174.700 -0.012 0.000 1.046 116 T CA 1.114 63.225 62.100 0.019 0.000 1.139 116 T CB -0.824 68.079 68.868 0.058 0.000 0.871 116 T HN 0.522 nan 8.240 nan 0.000 0.454 117 C N 1.546 120.830 119.300 -0.027 0.000 2.429 117 C HA 0.019 4.481 4.460 0.003 0.000 0.277 117 C C 2.708 177.696 174.990 -0.005 0.000 1.262 117 C CA 0.791 59.816 59.018 0.010 0.000 1.733 117 C CB -0.853 26.918 27.740 0.052 0.000 2.010 117 C HN 0.474 nan 8.230 nan 0.000 0.483 118 K N 0.045 120.396 120.400 -0.081 0.000 2.097 118 K HA -0.110 4.212 4.320 0.003 0.000 0.205 118 K C 2.351 178.924 176.600 -0.046 0.000 1.050 118 K CA 1.218 57.470 56.287 -0.058 0.000 0.938 118 K CB -0.241 32.192 32.500 -0.112 0.000 0.718 118 K HN 0.544 nan 8.250 nan 0.000 0.442 119 R N 0.358 120.809 120.500 -0.082 0.000 2.081 119 R HA -0.074 4.268 4.340 0.003 0.000 0.235 119 R C 2.294 178.593 176.300 -0.001 0.000 1.131 119 R CA 1.186 57.255 56.100 -0.051 0.000 0.960 119 R CB -0.223 30.041 30.300 -0.060 0.000 0.856 119 R HN 0.186 nan 8.270 nan 0.000 0.436 120 I N 0.638 121.219 120.570 0.019 0.000 2.252 120 I HA -0.223 3.948 4.170 0.003 0.000 0.245 120 I C 2.266 178.427 176.117 0.073 0.000 1.102 120 I CA 1.356 62.687 61.300 0.051 0.000 1.385 120 I CB -0.700 37.340 38.000 0.067 0.000 1.064 120 I HN 0.196 nan 8.210 nan 0.000 0.414 121 M N 0.095 119.746 119.600 0.085 0.000 2.159 121 M HA -0.172 4.310 4.480 0.003 0.000 0.263 121 M C 1.788 178.133 176.300 0.075 0.000 1.063 121 M CA 1.425 56.795 55.300 0.117 0.000 1.110 121 M CB -1.278 31.410 32.600 0.148 0.000 1.374 121 M HN 0.165 nan 8.290 nan 0.000 0.411 122 D N 0.245 120.671 120.400 0.043 0.000 2.144 122 D HA -0.087 4.555 4.640 0.003 0.000 0.199 122 D C 1.974 178.284 176.300 0.016 0.000 0.984 122 D CA 1.067 55.081 54.000 0.023 0.000 0.834 122 D CB -0.216 40.587 40.800 0.005 0.000 0.955 122 D HN 0.362 nan 8.370 nan 0.000 0.465 123 M N 0.143 119.756 119.600 0.022 0.000 2.629 123 M HA -0.089 4.393 4.480 0.003 0.000 0.257 123 M C 1.208 177.519 176.300 0.018 0.000 1.071 123 M CA 0.750 56.062 55.300 0.020 0.000 1.077 123 M CB 0.348 32.965 32.600 0.028 0.000 1.423 123 M HN -0.036 nan 8.290 nan 0.000 0.508 124 V N -3.961 115.966 119.914 0.022 0.000 3.070 124 V HA 0.219 4.341 4.120 0.003 0.000 0.355 124 V C 1.358 177.427 176.094 -0.042 0.000 1.400 124 V CA 0.229 62.534 62.300 0.008 0.000 1.170 124 V CB -0.353 31.503 31.823 0.054 0.000 1.169 124 V HN 0.306 nan 8.190 nan 0.000 0.554 125 S N 1.206 116.865 115.700 -0.067 0.000 2.440 125 S HA -0.218 4.254 4.470 0.003 0.000 0.238 125 S C 1.541 175.886 174.600 -0.425 0.000 1.010 125 S CA 2.050 60.151 58.200 -0.164 0.000 0.972 125 S CB -0.764 62.382 63.200 -0.091 0.000 0.774 125 S HN 0.650 nan 8.310 nan 0.000 0.501 126 N N 1.923 120.463 118.700 -0.267 0.000 2.223 126 N HA -0.044 4.698 4.740 0.003 0.000 0.185 126 N C 1.631 176.990 175.510 -0.252 0.000 1.016 126 N CA 1.377 54.275 53.050 -0.254 0.000 0.863 126 N CB -0.402 38.024 38.487 -0.102 0.000 0.983 126 N HN 0.697 nan 8.380 nan 0.000 0.429 127 Q N -0.377 119.306 119.800 -0.196 0.000 2.319 127 Q HA 0.102 4.443 4.340 0.003 0.000 0.202 127 Q C -0.703 175.256 176.000 -0.068 0.000 0.896 127 Q CA -0.168 55.572 55.803 -0.106 0.000 0.942 127 Q CB 0.224 28.922 28.738 -0.067 0.000 1.083 127 Q HN 0.393 nan 8.270 nan 0.000 0.510 128 H N 0.755 119.810 119.070 -0.026 0.000 2.499 128 H HA -0.102 4.455 4.556 0.003 0.000 0.321 128 H C -2.356 172.936 175.328 -0.060 0.000 1.026 128 H CA 0.236 56.286 56.048 0.003 0.000 1.077 128 H CB -1.156 28.585 29.762 -0.035 0.000 1.612 128 H HN 0.327 nan 8.280 nan 0.000 0.374 129 P HA -0.017 nan 4.420 nan 0.000 0.271 129 P C -0.016 177.357 177.300 0.122 0.000 1.233 129 P CA 0.249 63.386 63.100 0.061 0.000 0.764 129 P CB 0.423 32.232 31.700 0.181 0.000 0.825 130 W N 4.157 125.279 121.300 -0.296 0.000 2.520 130 W HA 0.480 5.142 4.660 0.003 0.000 0.323 130 W C -0.413 175.862 176.519 -0.406 0.000 1.062 130 W CA -0.355 56.848 57.345 -0.237 0.000 1.215 130 W CB 0.556 29.928 29.460 -0.147 0.000 1.340 130 W HN 0.238 nan 8.180 nan 0.000 0.516 131 F N 1.040 121.137 119.950 0.246 0.000 2.563 131 F HA 0.756 5.285 4.527 0.003 0.000 0.316 131 F C 0.731 176.525 175.800 -0.009 0.000 1.076 131 F CA -1.244 56.830 58.000 0.122 0.000 0.921 131 F CB 2.122 41.167 39.000 0.075 0.000 1.209 131 F HN 0.319 nan 8.300 nan 0.000 0.462 132 G N 2.394 111.271 108.800 0.127 0.000 2.666 132 G HA2 0.672 4.634 3.960 0.003 0.000 0.303 132 G HA3 0.672 4.634 3.960 0.003 0.000 0.303 132 G C -1.440 173.462 174.900 0.002 0.000 1.412 132 G CA -0.712 44.391 45.100 0.006 0.000 0.979 132 G HN 0.476 nan 8.290 nan 0.000 0.507 133 M N 1.446 121.020 119.600 -0.042 0.000 2.456 133 M HA 0.374 4.856 4.480 0.003 0.000 0.324 133 M C -0.645 175.562 176.300 -0.154 0.000 1.124 133 M CA -0.548 54.688 55.300 -0.106 0.000 0.959 133 M CB 3.024 35.514 32.600 -0.182 0.000 1.692 133 M HN 0.423 nan 8.290 nan 0.000 0.444 134 E N 2.255 122.342 120.200 -0.188 0.000 2.070 134 E HA 0.191 4.543 4.350 0.003 0.000 0.261 134 E C -0.968 175.389 176.600 -0.404 0.000 0.926 134 E CA -0.530 55.720 56.400 -0.251 0.000 0.760 134 E CB 1.075 30.664 29.700 -0.185 0.000 1.133 134 E HN 0.319 nan 8.360 nan 0.000 0.420 135 Q N 3.257 122.696 119.800 -0.602 0.000 2.369 135 Q HA 0.049 4.391 4.340 0.003 0.000 0.247 135 Q C -0.732 174.988 176.000 -0.467 0.000 1.083 135 Q CA 0.306 55.673 55.803 -0.728 0.000 0.905 135 Q CB 0.264 28.224 28.738 -1.296 0.000 1.305 135 Q HN 0.349 nan 8.270 nan 0.000 0.465 136 E N 3.125 123.159 120.200 -0.276 0.000 2.319 136 E HA 0.423 4.775 4.350 0.003 0.000 0.268 136 E C -0.944 175.734 176.600 0.129 0.000 1.050 136 E CA -0.514 55.814 56.400 -0.120 0.000 0.878 136 E CB 0.852 30.455 29.700 -0.161 0.000 1.066 136 E HN 0.642 nan 8.360 nan 0.000 0.406 137 Y N -2.496 117.836 120.300 0.053 0.000 2.677 137 Y HA 0.481 5.032 4.550 0.003 0.000 0.334 137 Y C -1.161 174.795 175.900 0.094 0.000 1.196 137 Y CA -1.159 57.031 58.100 0.149 0.000 1.059 137 Y CB 1.158 39.777 38.460 0.266 0.000 1.315 137 Y HN 0.214 nan 8.280 nan 0.000 0.455 138 T N 3.032 117.673 114.554 0.146 0.000 2.841 138 T HA 0.536 4.888 4.350 0.003 0.000 0.283 138 T C -0.830 173.924 174.700 0.090 0.000 1.000 138 T CA -0.666 61.450 62.100 0.028 0.000 0.977 138 T CB 1.197 70.026 68.868 -0.064 0.000 0.979 138 T HN 0.629 nan 8.240 nan 0.000 0.446 139 L N 4.322 125.612 121.223 0.112 0.000 2.281 139 L HA 0.490 4.832 4.340 0.003 0.000 0.285 139 L C 0.073 176.951 176.870 0.013 0.000 1.074 139 L CA -0.434 54.453 54.840 0.078 0.000 0.817 139 L CB 0.517 42.629 42.059 0.087 0.000 1.168 139 L HN 0.368 nan 8.230 nan 0.000 0.434 140 M N 2.080 121.657 119.600 -0.039 0.000 2.598 140 M HA 0.433 4.915 4.480 0.003 0.000 0.317 140 M C 0.348 176.652 176.300 0.007 0.000 1.179 140 M CA -0.468 54.793 55.300 -0.065 0.000 0.936 140 M CB 1.708 34.240 32.600 -0.113 0.000 1.713 140 M HN 0.531 nan 8.290 nan 0.000 0.460 141 G N 0.244 109.067 108.800 0.037 0.000 2.539 141 G HA2 0.229 4.191 3.960 0.003 0.000 0.258 141 G HA3 0.229 4.191 3.960 0.003 0.000 0.258 141 G C 0.856 175.758 174.900 0.002 0.000 1.202 141 G CA -0.082 45.056 45.100 0.064 0.000 0.851 141 G HN 0.873 nan 8.290 nan 0.000 0.556 142 T N 0.090 114.646 114.554 0.002 0.000 2.755 142 T HA -0.281 4.071 4.350 0.003 0.000 0.266 142 T C 1.759 176.444 174.700 -0.024 0.000 1.041 142 T CA 2.507 64.596 62.100 -0.019 0.000 1.147 142 T CB -0.428 68.433 68.868 -0.011 0.000 0.847 142 T HN 0.708 nan 8.240 nan 0.000 0.478 143 D N -0.664 119.728 120.400 -0.014 0.000 2.336 143 D HA 0.224 4.865 4.640 0.003 0.000 0.229 143 D C 1.489 177.775 176.300 -0.023 0.000 1.061 143 D CA 0.870 54.856 54.000 -0.023 0.000 0.875 143 D CB -0.950 39.835 40.800 -0.026 0.000 0.904 143 D HN 0.586 nan 8.370 nan 0.000 0.525 144 G N -0.162 108.620 108.800 -0.029 0.000 2.184 144 G HA2 -0.318 3.644 3.960 0.003 0.000 0.264 144 G HA3 -0.318 3.644 3.960 0.003 0.000 0.264 144 G C -0.013 174.861 174.900 -0.043 0.000 0.975 144 G CA 0.487 45.560 45.100 -0.045 0.000 0.642 144 G HN 0.689 nan 8.290 nan 0.000 0.536 145 H N 1.383 120.348 119.070 -0.174 0.000 2.463 145 H HA 0.583 5.141 4.556 0.003 0.000 0.332 145 H C -2.299 172.831 175.328 -0.330 0.000 1.127 145 H CA -1.749 54.142 56.048 -0.262 0.000 1.238 145 H CB 1.632 31.280 29.762 -0.190 0.000 1.478 145 H HN 0.084 nan 8.280 nan 0.000 0.499 146 P HA -0.042 nan 4.420 nan 0.000 0.269 146 P C -0.630 176.407 177.300 -0.439 0.000 1.209 146 P CA -0.037 62.557 63.100 -0.844 0.000 0.776 146 P CB 0.188 30.813 31.700 -1.793 0.000 0.876 147 F N 2.600 122.394 119.950 -0.261 0.000 2.608 147 F HA 0.294 4.823 4.527 0.003 0.000 0.380 147 F C 1.574 177.351 175.800 -0.038 0.000 1.083 147 F CA 1.801 59.747 58.000 -0.091 0.000 1.266 147 F CB -0.397 38.594 39.000 -0.015 0.000 1.076 147 F HN 0.683 nan 8.300 nan 0.000 0.574 148 G N 3.581 111.921 108.800 -0.767 0.000 2.205 148 G HA2 -0.341 3.621 3.960 0.003 0.000 0.261 148 G HA3 -0.341 3.621 3.960 0.003 0.000 0.261 148 G C -0.074 174.521 174.900 -0.509 0.000 0.980 148 G CA -0.005 44.557 45.100 -0.898 0.000 0.632 148 G HN 0.643 nan 8.290 nan 0.000 0.533 149 W N 1.522 122.561 121.300 -0.435 0.000 2.202 149 W HA 0.578 5.240 4.660 0.002 0.000 0.332 149 W C -1.701 174.728 176.519 -0.150 0.000 1.263 149 W CA -2.191 54.993 57.345 -0.269 0.000 1.223 149 W CB -0.149 29.074 29.460 -0.394 0.000 1.128 149 W HN -0.012 nan 8.180 nan 0.000 0.573 150 P HA 0.032 nan 4.420 nan 0.000 0.269 150 P C -0.301 177.070 177.300 0.118 0.000 1.209 150 P CA -0.115 63.015 63.100 0.050 0.000 0.776 150 P CB 0.513 32.226 31.700 0.023 0.000 0.876 151 S N 1.999 117.710 115.700 0.018 0.000 2.528 151 S HA 0.196 4.667 4.470 0.003 0.000 0.277 151 S C 0.514 175.007 174.600 -0.179 0.000 1.297 151 S CA -0.300 57.852 58.200 -0.079 0.000 1.052 151 S CB -0.413 62.739 63.200 -0.080 0.000 0.917 151 S HN 0.470 nan 8.310 nan 0.000 0.492 152 N N 0.760 119.200 118.700 -0.434 0.000 2.800 152 N HA -0.108 4.634 4.740 0.003 0.000 0.250 152 N C 0.002 175.387 175.510 -0.208 0.000 1.078 152 N CA 1.703 54.551 53.050 -0.337 0.000 0.804 152 N CB -1.398 36.983 38.487 -0.176 0.000 1.135 152 N HN 1.125 nan 8.380 nan 0.000 0.565 153 G N -2.237 106.470 108.800 -0.155 0.000 2.706 153 G HA2 0.681 4.642 3.960 0.003 0.000 0.307 153 G HA3 0.681 4.642 3.960 0.003 0.000 0.307 153 G C -1.624 173.119 174.900 -0.262 0.000 1.307 153 G CA -0.812 44.206 45.100 -0.137 0.000 0.790 153 G HN 0.016 nan 8.290 nan 0.000 0.503 154 F N 1.149 121.140 119.950 0.067 0.000 2.551 154 F HA 0.617 5.145 4.527 0.003 0.000 0.316 154 F C -1.703 173.954 175.800 -0.239 0.000 1.089 154 F CA -1.551 56.344 58.000 -0.174 0.000 0.915 154 F CB 2.524 41.520 39.000 -0.007 0.000 1.186 154 F HN 0.269 nan 8.300 nan 0.000 0.456 155 P HA 0.273 nan 4.420 nan 0.000 0.289 155 P C -0.119 177.239 177.300 0.097 0.000 1.299 155 P CA -0.324 62.679 63.100 -0.162 0.000 0.766 155 P CB 0.525 31.991 31.700 -0.391 0.000 1.226 156 G N -0.069 108.849 108.800 0.197 0.000 2.636 156 G HA2 0.309 4.271 3.960 0.003 0.000 0.246 156 G HA3 0.309 4.271 3.960 0.003 0.000 0.246 156 G C -2.353 172.739 174.900 0.320 0.000 1.216 156 G CA -0.746 44.480 45.100 0.211 0.000 0.854 156 G HN 0.351 nan 8.290 nan 0.000 0.572 157 P HA 0.024 nan 4.420 nan 0.000 0.267 157 P C 0.172 177.546 177.300 0.125 0.000 1.201 157 P CA 0.105 63.202 63.100 -0.006 0.000 0.775 157 P CB 0.405 32.045 31.700 -0.100 0.000 0.854 158 Q N 0.539 120.369 119.800 0.048 0.000 2.428 158 Q HA 0.299 4.641 4.340 0.003 0.000 0.276 158 Q C 1.140 177.154 176.000 0.024 0.000 1.059 158 Q CA 1.095 57.016 55.803 0.196 0.000 0.923 158 Q CB 0.011 28.813 28.738 0.107 0.000 1.283 158 Q HN 0.809 nan 8.270 nan 0.000 0.447 159 G N 1.242 110.045 108.800 0.005 0.000 4.241 159 G HA2 -0.149 3.813 3.960 0.003 0.000 0.193 159 G HA3 -0.149 3.813 3.960 0.003 0.000 0.193 159 G C -1.724 173.098 174.900 -0.129 0.000 1.789 159 G CA 0.051 45.104 45.100 -0.078 0.000 1.025 159 G HN 0.617 nan 8.290 nan 0.000 0.346 160 P HA 0.266 nan 4.420 nan 0.000 0.251 160 P C 0.730 177.820 177.300 -0.350 0.000 1.223 160 P CA 0.659 63.536 63.100 -0.372 0.000 0.796 160 P CB -0.022 31.366 31.700 -0.521 0.000 1.068 161 Y N -1.337 118.934 120.300 -0.049 0.000 2.389 161 Y HA 0.082 4.634 4.550 0.003 0.000 0.292 161 Y C 1.376 177.198 175.900 -0.130 0.000 1.117 161 Y CA -0.666 57.353 58.100 -0.135 0.000 1.195 161 Y CB -1.362 36.996 38.460 -0.169 0.000 1.076 161 Y HN -0.176 nan 8.280 nan 0.000 0.548 162 Y N 1.192 121.484 120.300 -0.013 0.000 2.865 162 Y HA -0.038 4.513 4.550 0.003 0.000 0.338 162 Y C 0.838 176.690 175.900 -0.079 0.000 1.269 162 Y CA -0.414 57.646 58.100 -0.067 0.000 1.585 162 Y CB -0.103 38.341 38.460 -0.028 0.000 1.224 162 Y HN 0.377 nan 8.280 nan 0.000 0.554 163 C N 4.148 123.135 119.300 -0.523 0.000 4.274 163 C HA -0.200 4.262 4.460 0.003 0.000 0.297 163 C C 1.221 176.105 174.990 -0.178 0.000 1.446 163 C CA 0.584 59.357 59.018 -0.408 0.000 2.016 163 C CB -2.399 25.033 27.740 -0.513 0.000 1.273 163 C HN 1.244 nan 8.230 nan 0.000 0.782 164 G N -0.953 107.761 108.800 -0.144 0.000 2.547 164 G HA2 0.575 4.537 3.960 0.003 0.000 0.291 164 G HA3 0.575 4.537 3.960 0.003 0.000 0.291 164 G C -0.784 174.110 174.900 -0.009 0.000 1.211 164 G CA 0.374 45.434 45.100 -0.066 0.000 0.950 164 G HN 1.055 nan 8.290 nan 0.000 0.504 165 V N -0.688 119.236 119.914 0.018 0.000 2.888 165 V HA 0.894 5.016 4.120 0.003 0.000 0.309 165 V C 0.045 176.178 176.094 0.064 0.000 1.114 165 V CA 0.885 63.223 62.300 0.063 0.000 0.940 165 V CB 1.460 33.318 31.823 0.059 0.000 1.021 165 V HN 2.272 nan 8.190 nan 0.000 0.426 166 G N 3.786 112.646 108.800 0.099 0.000 2.402 166 G HA2 0.468 4.430 3.960 0.003 0.000 0.666 166 G HA3 0.468 4.430 3.960 0.003 0.000 0.666 166 G C 0.371 175.362 174.900 0.152 0.000 1.402 166 G CA -0.143 45.017 45.100 0.101 0.000 0.920 166 G HN 1.879 nan 8.290 nan 0.000 0.651 167 A N 0.214 123.126 122.820 0.153 0.000 2.019 167 A HA 0.095 4.416 4.320 0.003 0.000 0.219 167 A C 1.939 179.694 177.584 0.285 0.000 1.164 167 A CA 2.437 54.592 52.037 0.197 0.000 0.644 167 A CB -0.308 18.772 19.000 0.133 0.000 0.805 167 A HN 1.297 nan 8.150 nan 0.000 0.449 168 D N -0.781 119.755 120.400 0.227 0.000 2.340 168 D HA -0.062 4.580 4.640 0.003 0.000 0.220 168 D C 1.356 177.798 176.300 0.238 0.000 1.039 168 D CA 0.711 54.875 54.000 0.273 0.000 0.866 168 D CB -0.219 40.672 40.800 0.152 0.000 0.913 168 D HN 0.733 nan 8.370 nan 0.000 0.523 169 R N -0.793 119.787 120.500 0.133 0.000 2.646 169 R HA 0.386 4.728 4.340 0.003 0.000 0.226 169 R C 0.236 176.448 176.300 -0.146 0.000 0.928 169 R CA -0.155 55.938 56.100 -0.011 0.000 1.010 169 R CB 0.217 30.500 30.300 -0.027 0.000 1.516 169 R HN 0.026 nan 8.270 nan 0.000 0.621 170 A N 2.260 125.118 122.820 0.064 0.000 2.294 170 A HA 0.538 4.859 4.320 0.003 0.000 0.316 170 A C -1.403 176.479 177.584 0.498 0.000 1.359 170 A CA -0.464 51.701 52.037 0.213 0.000 0.956 170 A CB -0.025 19.171 19.000 0.326 0.000 1.155 170 A HN 0.237 nan 8.150 nan 0.000 0.544 171 Y N 1.196 121.769 120.300 0.455 0.000 2.504 171 Y HA 0.493 5.045 4.550 0.003 0.000 0.339 171 Y C 1.210 177.535 175.900 0.709 0.000 0.974 171 Y CA -0.534 57.858 58.100 0.486 0.000 1.232 171 Y CB 0.898 39.574 38.460 0.360 0.000 1.108 171 Y HN 1.102 nan 8.280 nan 0.000 0.509 172 G N 2.396 111.594 108.800 0.663 0.000 2.173 172 G HA2 -0.238 3.723 3.960 0.003 0.000 0.174 172 G HA3 -0.238 3.723 3.960 0.003 0.000 0.174 172 G C 1.291 176.004 174.900 -0.312 0.000 1.025 172 G CA 0.058 45.261 45.100 0.171 0.000 0.706 172 G HN 0.595 nan 8.290 nan 0.000 0.499 173 R N 0.027 120.420 120.500 -0.178 0.000 2.105 173 R HA -0.110 4.232 4.340 0.003 0.000 0.239 173 R C 2.065 178.124 176.300 -0.401 0.000 1.135 173 R CA 1.933 57.775 56.100 -0.429 0.000 0.967 173 R CB -0.205 30.055 30.300 -0.066 0.000 0.861 173 R HN 0.413 nan 8.270 nan 0.000 0.442 174 D N 0.525 120.734 120.400 -0.318 0.000 2.149 174 D HA -0.214 4.428 4.640 0.003 0.000 0.194 174 D C 1.794 177.710 176.300 -0.639 0.000 1.001 174 D CA 1.385 55.161 54.000 -0.372 0.000 0.849 174 D CB -0.215 40.387 40.800 -0.330 0.000 0.939 174 D HN 0.232 nan 8.370 nan 0.000 0.449 175 I N 0.358 120.390 120.570 -0.897 0.000 2.163 175 I HA -0.239 3.933 4.170 0.003 0.000 0.243 175 I C 2.552 178.445 176.117 -0.374 0.000 1.085 175 I CA 0.720 61.563 61.300 -0.762 0.000 1.347 175 I CB -0.415 37.175 38.000 -0.684 0.000 1.044 175 I HN -0.107 nan 8.210 nan 0.000 0.408 176 V N 0.292 119.943 119.914 -0.438 0.000 2.295 176 V HA -0.255 3.867 4.120 0.003 0.000 0.246 176 V C 2.524 178.601 176.094 -0.027 0.000 1.049 176 V CA 1.801 63.952 62.300 -0.248 0.000 1.024 176 V CB -0.688 30.825 31.823 -0.516 0.000 0.648 176 V HN 0.406 nan 8.190 nan 0.000 0.447 177 E N 0.372 120.527 120.200 -0.076 0.000 2.051 177 E HA -0.193 4.159 4.350 0.003 0.000 0.192 177 E C 2.392 179.022 176.600 0.050 0.000 0.991 177 E CA 1.576 57.986 56.400 0.016 0.000 0.799 177 E CB -0.610 29.076 29.700 -0.024 0.000 0.748 177 E HN 0.561 nan 8.360 nan 0.000 0.449 178 A N 1.529 124.373 122.820 0.039 0.000 1.883 178 A HA -0.240 4.082 4.320 0.003 0.000 0.217 178 A C 2.168 179.798 177.584 0.075 0.000 1.186 178 A CA 1.885 53.980 52.037 0.097 0.000 0.624 178 A CB -0.934 18.209 19.000 0.238 0.000 0.822 178 A HN 0.387 nan 8.150 nan 0.000 0.444 179 H N -2.423 116.625 119.070 -0.037 0.000 2.353 179 H HA -0.188 4.369 4.556 0.003 0.000 0.300 179 H C 1.979 177.252 175.328 -0.092 0.000 1.090 179 H CA 2.040 58.022 56.048 -0.109 0.000 1.327 179 H CB -0.328 29.310 29.762 -0.208 0.000 1.383 179 H HN 0.648 nan 8.280 nan 0.000 0.508 180 Y N 0.791 120.993 120.300 -0.165 0.000 2.114 180 Y HA -0.307 4.245 4.550 0.003 0.000 0.282 180 Y C 2.956 178.746 175.900 -0.183 0.000 1.165 180 Y CA 1.842 59.839 58.100 -0.171 0.000 1.148 180 Y CB 0.050 38.483 38.460 -0.045 0.000 0.972 180 Y HN 0.119 nan 8.280 nan 0.000 0.504 181 R N 0.306 120.863 120.500 0.095 0.000 2.075 181 R HA -0.007 4.335 4.340 0.003 0.000 0.226 181 R C 2.275 178.552 176.300 -0.038 0.000 1.114 181 R CA 1.222 57.338 56.100 0.027 0.000 0.972 181 R CB -0.950 29.346 30.300 -0.006 0.000 0.869 181 R HN 0.363 nan 8.270 nan 0.000 0.437 182 A N -0.069 122.674 122.820 -0.128 0.000 1.884 182 A HA -0.267 4.054 4.320 0.003 0.000 0.219 182 A C 2.479 179.937 177.584 -0.209 0.000 1.197 182 A CA 2.013 53.912 52.037 -0.230 0.000 0.637 182 A CB -1.310 17.509 19.000 -0.303 0.000 0.827 182 A HN 0.535 nan 8.150 nan 0.000 0.450 183 C N -1.037 118.074 119.300 -0.314 0.000 2.429 183 C HA -0.013 4.449 4.460 0.003 0.000 0.277 183 C C 2.654 177.582 174.990 -0.104 0.000 1.262 183 C CA 0.904 59.746 59.018 -0.293 0.000 1.733 183 C CB -1.589 25.873 27.740 -0.463 0.000 2.010 183 C HN 0.626 nan 8.230 nan 0.000 0.483 184 L N -0.605 120.605 121.223 -0.021 0.000 2.012 184 L HA -0.211 4.131 4.340 0.003 0.000 0.210 184 L C 2.538 179.439 176.870 0.051 0.000 1.073 184 L CA 1.979 56.847 54.840 0.047 0.000 0.748 184 L CB -0.796 41.319 42.059 0.093 0.000 0.891 184 L HN 0.376 nan 8.230 nan 0.000 0.431 185 Y N 0.451 120.716 120.300 -0.059 0.000 2.145 185 Y HA -0.311 4.241 4.550 0.003 0.000 0.286 185 Y C 2.492 178.369 175.900 -0.040 0.000 1.145 185 Y CA 1.496 59.563 58.100 -0.056 0.000 1.148 185 Y CB -0.245 38.162 38.460 -0.089 0.000 0.981 185 Y HN 0.133 nan 8.280 nan 0.000 0.507 186 A N -0.424 122.451 122.820 0.093 0.000 1.940 186 A HA 0.047 4.368 4.320 0.003 0.000 0.219 186 A C 2.040 179.709 177.584 0.142 0.000 1.176 186 A CA 1.860 53.941 52.037 0.073 0.000 0.631 186 A CB -1.395 17.587 19.000 -0.030 0.000 0.814 186 A HN 1.087 nan 8.150 nan 0.000 0.446 187 G N -2.809 106.055 108.800 0.107 0.000 2.154 187 G HA2 -0.107 3.854 3.960 0.003 0.000 0.186 187 G HA3 -0.107 3.854 3.960 0.003 0.000 0.186 187 G C 0.082 175.153 174.900 0.283 0.000 1.000 187 G CA -0.030 45.179 45.100 0.180 0.000 0.664 187 G HN 0.802 nan 8.290 nan 0.000 0.513 188 V N 1.007 120.964 119.914 0.071 0.000 2.614 188 V HA 0.287 4.409 4.120 0.003 0.000 0.291 188 V C 1.246 177.443 176.094 0.173 0.000 1.049 188 V CA 0.307 62.587 62.300 -0.033 0.000 1.038 188 V CB 1.642 33.276 31.823 -0.314 0.000 0.980 188 V HN 0.293 nan 8.190 nan 0.000 0.481 189 K N 5.312 125.964 120.400 0.421 0.000 2.307 189 K HA 0.301 4.623 4.320 0.003 0.000 0.240 189 K C -0.125 176.516 176.600 0.068 0.000 1.214 189 K CA -0.253 56.136 56.287 0.171 0.000 1.149 189 K CB -0.097 32.427 32.500 0.039 0.000 1.668 189 K HN 0.673 nan 8.250 nan 0.000 0.314 190 I N 2.117 122.693 120.570 0.010 0.000 2.436 190 I HA 0.007 4.178 4.170 0.003 0.000 0.289 190 I C 0.861 176.956 176.117 -0.036 0.000 1.083 190 I CA 0.144 61.401 61.300 -0.073 0.000 1.372 190 I CB 1.028 38.861 38.000 -0.277 0.000 1.408 190 I HN 0.554 nan 8.210 nan 0.000 0.516 191 A N 5.642 128.453 122.820 -0.016 0.000 2.081 191 A HA 0.547 4.869 4.320 0.003 0.000 0.214 191 A C 0.947 178.570 177.584 0.066 0.000 1.158 191 A CA 0.859 52.912 52.037 0.026 0.000 0.724 191 A CB -0.220 18.787 19.000 0.012 0.000 0.826 191 A HN 0.884 nan 8.150 nan 0.000 0.463 192 G N -2.313 106.485 108.800 -0.003 0.000 2.320 192 G HA2 0.516 4.477 3.960 0.003 0.000 0.296 192 G HA3 0.516 4.477 3.960 0.003 0.000 0.296 192 G C -0.834 174.073 174.900 0.011 0.000 1.306 192 G CA 0.198 45.347 45.100 0.083 0.000 0.836 192 G HN 0.987 nan 8.290 nan 0.000 0.517 193 T N -1.614 113.045 114.554 0.175 0.000 2.889 193 T HA 0.751 5.103 4.350 0.003 0.000 0.315 193 T C -1.189 173.644 174.700 0.221 0.000 1.291 193 T CA -0.672 61.558 62.100 0.218 0.000 1.028 193 T CB 2.079 71.127 68.868 0.299 0.000 1.235 193 T HN 1.703 nan 8.240 nan 0.000 0.491 194 N N 0.188 119.015 118.700 0.212 0.000 2.446 194 N HA 0.478 5.220 4.740 0.003 0.000 0.272 194 N C -0.777 174.770 175.510 0.061 0.000 1.127 194 N CA -0.987 52.122 53.050 0.099 0.000 0.896 194 N CB 2.097 40.552 38.487 -0.054 0.000 1.658 194 N HN 1.044 nan 8.380 nan 0.000 0.483 195 A N 1.319 124.022 122.820 -0.195 0.000 2.511 195 A HA 0.208 4.530 4.320 0.003 0.000 0.242 195 A C 0.445 177.715 177.584 -0.522 0.000 1.069 195 A CA 0.160 51.672 52.037 -0.875 0.000 0.763 195 A CB 0.214 18.534 19.000 -1.134 0.000 1.001 195 A HN 0.712 nan 8.150 nan 0.000 0.498 196 E N 0.921 120.839 120.200 -0.469 0.000 2.700 196 E HA 0.356 4.707 4.350 0.003 0.000 0.253 196 E C 1.422 178.022 176.600 -0.001 0.000 1.175 196 E CA -0.522 55.805 56.400 -0.122 0.000 1.010 196 E CB 0.965 30.599 29.700 -0.109 0.000 1.284 196 E HN 0.282 nan 8.360 nan 0.000 0.557 197 V N 0.308 120.302 119.914 0.133 0.000 2.488 197 V HA -0.018 4.103 4.120 0.003 0.000 0.246 197 V C 1.543 177.759 176.094 0.204 0.000 1.046 197 V CA 0.945 63.360 62.300 0.192 0.000 1.053 197 V CB -0.182 31.724 31.823 0.138 0.000 0.679 197 V HN 0.489 nan 8.190 nan 0.000 0.458 198 M N 2.557 122.239 119.600 0.137 0.000 2.211 198 M HA 0.289 4.771 4.480 0.003 0.000 0.356 198 M C -2.456 173.799 176.300 -0.076 0.000 1.216 198 M CA -1.776 53.624 55.300 0.168 0.000 1.134 198 M CB 1.486 34.218 32.600 0.219 0.000 1.564 198 M HN -0.016 nan 8.290 nan 0.000 0.463 199 P HA 0.150 nan 4.420 nan 0.000 0.271 199 P C -0.355 176.985 177.300 0.067 0.000 1.216 199 P CA 0.595 63.352 63.100 -0.571 0.000 0.776 199 P CB 0.939 31.881 31.700 -1.262 0.000 0.881 200 A N 1.222 124.087 122.820 0.075 0.000 3.384 200 A HA -0.234 4.087 4.320 0.003 0.000 0.260 200 A C 0.531 178.188 177.584 0.122 0.000 1.168 200 A CA 0.994 53.212 52.037 0.302 0.000 1.253 200 A CB -2.559 16.611 19.000 0.283 0.000 1.122 200 A HN 0.631 nan 8.150 nan 0.000 0.934 201 Q N -1.202 118.506 119.800 -0.152 0.000 2.256 201 Q HA 0.547 4.889 4.340 0.003 0.000 0.257 201 Q C -0.724 174.957 176.000 -0.532 0.000 0.936 201 Q CA -0.588 55.079 55.803 -0.228 0.000 0.903 201 Q CB 0.766 29.415 28.738 -0.148 0.000 1.263 201 Q HN 0.534 nan 8.270 nan 0.000 0.440 202 W N 1.233 122.199 121.300 -0.555 0.000 3.060 202 W HA 0.505 5.167 4.660 0.003 0.000 0.346 202 W C -0.791 175.385 176.519 -0.572 0.000 1.194 202 W CA -0.521 56.499 57.345 -0.543 0.000 1.105 202 W CB 1.595 30.725 29.460 -0.550 0.000 1.487 202 W HN 0.538 nan 8.180 nan 0.000 0.592 203 E N 0.958 121.212 120.200 0.091 0.000 2.343 203 E HA 0.486 4.838 4.350 0.003 0.000 0.278 203 E C -1.768 174.989 176.600 0.262 0.000 0.910 203 E CA -0.717 55.729 56.400 0.075 0.000 0.757 203 E CB 1.811 31.507 29.700 -0.007 0.000 1.218 203 E HN 0.265 nan 8.360 nan 0.000 0.435 204 F N 0.517 120.565 119.950 0.162 0.000 2.588 204 F HA 0.628 5.157 4.527 0.003 0.000 0.314 204 F C -1.088 174.701 175.800 -0.019 0.000 1.069 204 F CA -0.910 57.117 58.000 0.046 0.000 0.931 204 F CB 1.373 40.404 39.000 0.052 0.000 1.260 204 F HN 0.205 nan 8.300 nan 0.000 0.465 205 Q N 2.782 122.665 119.800 0.137 0.000 2.331 205 Q HA 0.578 4.920 4.340 0.003 0.000 0.267 205 Q C -1.222 174.835 176.000 0.095 0.000 1.006 205 Q CA -0.620 55.207 55.803 0.040 0.000 0.818 205 Q CB 2.447 31.197 28.738 0.021 0.000 1.276 205 Q HN 0.515 nan 8.270 nan 0.000 0.450 206 I N 2.296 122.907 120.570 0.068 0.000 2.339 206 I HA 0.834 5.006 4.170 0.003 0.000 0.290 206 I C 0.606 176.722 176.117 -0.002 0.000 0.994 206 I CA -0.039 61.300 61.300 0.065 0.000 1.191 206 I CB 0.490 38.548 38.000 0.096 0.000 1.343 206 I HN 0.732 nan 8.210 nan 0.000 0.458 207 G N 7.792 116.573 108.800 -0.032 0.000 2.359 207 G HA2 0.284 4.246 3.960 0.003 0.000 0.293 207 G HA3 0.284 4.246 3.960 0.003 0.000 0.293 207 G C -3.476 171.346 174.900 -0.130 0.000 1.300 207 G CA -0.733 44.315 45.100 -0.087 0.000 0.888 207 G HN 0.261 nan 8.290 nan 0.000 0.541 208 P HA 0.545 nan 4.420 nan 0.000 0.286 208 P C -0.501 176.595 177.300 -0.340 0.000 1.269 208 P CA -0.311 62.647 63.100 -0.237 0.000 0.787 208 P CB 1.173 32.689 31.700 -0.307 0.000 0.920 209 C N 2.528 121.722 119.300 -0.176 0.000 2.382 209 C HA 0.368 4.830 4.460 0.003 0.000 0.327 209 C C 0.618 175.602 174.990 -0.011 0.000 1.250 209 C CA -0.440 58.474 59.018 -0.174 0.000 1.707 209 C CB 0.322 27.993 27.740 -0.114 0.000 2.272 209 C HN 0.577 nan 8.230 nan 0.000 0.506 210 E N 1.584 121.761 120.200 -0.038 0.000 2.259 210 E HA 0.450 4.802 4.350 0.003 0.000 0.281 210 E C 1.056 177.820 176.600 0.273 0.000 1.037 210 E CA 1.041 57.561 56.400 0.200 0.000 0.854 210 E CB 0.361 30.194 29.700 0.222 0.000 1.051 210 E HN 0.973 nan 8.360 nan 0.000 0.409 211 G N 4.382 113.429 108.800 0.411 0.000 2.622 211 G HA2 -0.398 3.564 3.960 0.003 0.000 0.307 211 G HA3 -0.398 3.564 3.960 0.003 0.000 0.307 211 G C 0.807 175.904 174.900 0.329 0.000 1.226 211 G CA 0.225 45.562 45.100 0.394 0.000 0.997 211 G HN 0.661 nan 8.290 nan 0.000 0.551 212 I N 2.344 123.063 120.570 0.248 0.000 2.454 212 I HA -0.081 4.091 4.170 0.003 0.000 0.254 212 I C 3.072 179.374 176.117 0.308 0.000 1.156 212 I CA 2.628 64.085 61.300 0.260 0.000 1.433 212 I CB -0.464 37.647 38.000 0.185 0.000 1.082 212 I HN 0.869 nan 8.210 nan 0.000 0.432 213 S N -0.491 115.356 115.700 0.244 0.000 2.442 213 S HA -0.246 4.226 4.470 0.003 0.000 0.236 213 S C 2.020 176.748 174.600 0.214 0.000 1.007 213 S CA 1.154 59.507 58.200 0.254 0.000 0.965 213 S CB -0.683 62.597 63.200 0.133 0.000 0.773 213 S HN 0.456 nan 8.310 nan 0.000 0.504 214 M N 2.966 122.657 119.600 0.152 0.000 2.082 214 M HA 0.061 4.543 4.480 0.003 0.000 0.258 214 M C 2.156 178.454 176.300 -0.003 0.000 1.071 214 M CA 2.072 57.408 55.300 0.061 0.000 1.103 214 M CB -1.481 31.129 32.600 0.016 0.000 1.307 214 M HN 0.352 nan 8.290 nan 0.000 0.409 215 G N -0.522 108.251 108.800 -0.046 0.000 2.459 215 G HA2 -0.260 3.702 3.960 0.003 0.000 0.217 215 G HA3 -0.260 3.702 3.960 0.003 0.000 0.217 215 G C 1.208 176.102 174.900 -0.010 0.000 1.183 215 G CA 1.253 46.116 45.100 -0.394 0.000 0.776 215 G HN 0.522 nan 8.290 nan 0.000 0.552 216 D N 0.011 120.655 120.400 0.406 0.000 2.116 216 D HA -0.109 4.532 4.640 0.003 0.000 0.193 216 D C 2.108 178.624 176.300 0.360 0.000 0.998 216 D CA 1.064 55.358 54.000 0.489 0.000 0.836 216 D CB -0.560 40.553 40.800 0.521 0.000 0.951 216 D HN 0.479 nan 8.370 nan 0.000 0.449 217 H N -0.567 118.612 119.070 0.182 0.000 2.363 217 H HA -0.042 4.515 4.556 0.003 0.000 0.301 217 H C 2.205 177.512 175.328 -0.036 0.000 1.074 217 H CA 0.536 56.626 56.048 0.070 0.000 1.354 217 H CB -0.020 29.797 29.762 0.093 0.000 1.397 217 H HN 0.053 nan 8.280 nan 0.000 0.516 218 L N 0.248 121.495 121.223 0.041 0.000 2.017 218 L HA -0.142 4.200 4.340 0.003 0.000 0.208 218 L C 2.051 178.843 176.870 -0.130 0.000 1.073 218 L CA 1.470 56.246 54.840 -0.108 0.000 0.745 218 L CB -0.713 41.152 42.059 -0.323 0.000 0.894 218 L HN 0.237 nan 8.230 nan 0.000 0.432 219 W N -1.034 120.212 121.300 -0.090 0.000 2.335 219 W HA -0.202 4.460 4.660 0.003 0.000 0.311 219 W C 2.465 178.997 176.519 0.021 0.000 1.213 219 W CA 1.488 58.815 57.345 -0.032 0.000 1.274 219 W CB -0.420 29.033 29.460 -0.011 0.000 1.148 219 W HN -0.055 nan 8.180 nan 0.000 0.498 220 V N 0.423 120.445 119.914 0.179 0.000 2.427 220 V HA -0.289 3.832 4.120 0.003 0.000 0.248 220 V C 2.335 178.419 176.094 -0.017 0.000 1.051 220 V CA 1.718 64.014 62.300 -0.006 0.000 1.048 220 V CB -1.745 29.804 31.823 -0.457 0.000 0.666 220 V HN 0.248 nan 8.190 nan 0.000 0.456 221 A N 0.566 123.334 122.820 -0.086 0.000 1.884 221 A HA -0.319 4.002 4.320 0.003 0.000 0.219 221 A C 2.408 180.027 177.584 0.059 0.000 1.197 221 A CA 2.501 54.493 52.037 -0.075 0.000 0.637 221 A CB -0.590 18.411 19.000 0.002 0.000 0.827 221 A HN 0.523 nan 8.150 nan 0.000 0.450 222 R N -2.246 118.332 120.500 0.131 0.000 2.081 222 R HA -0.095 4.247 4.340 0.003 0.000 0.235 222 R C 2.028 178.405 176.300 0.127 0.000 1.131 222 R CA 1.507 57.694 56.100 0.145 0.000 0.960 222 R CB -0.504 29.907 30.300 0.184 0.000 0.856 222 R HN 0.601 nan 8.270 nan 0.000 0.436 223 F N 1.468 121.510 119.950 0.155 0.000 2.095 223 F HA -0.182 4.347 4.527 0.003 0.000 0.298 223 F C 1.916 177.795 175.800 0.131 0.000 1.104 223 F CA 1.493 59.592 58.000 0.165 0.000 1.232 223 F CB -0.125 38.960 39.000 0.142 0.000 0.987 223 F HN -0.104 nan 8.300 nan 0.000 0.475 224 I N -0.411 120.293 120.570 0.223 0.000 2.361 224 I HA -0.255 3.916 4.170 0.003 0.000 0.251 224 I C 2.289 178.502 176.117 0.159 0.000 1.133 224 I CA 0.822 62.290 61.300 0.280 0.000 1.413 224 I CB -0.544 37.562 38.000 0.178 0.000 1.073 224 I HN 0.252 nan 8.210 nan 0.000 0.424 225 L N 0.508 121.690 121.223 -0.070 0.000 2.017 225 L HA -0.240 4.102 4.340 0.003 0.000 0.208 225 L C 2.656 179.325 176.870 -0.336 0.000 1.073 225 L CA 2.069 56.666 54.840 -0.404 0.000 0.745 225 L CB -0.880 40.739 42.059 -0.733 0.000 0.894 225 L HN 0.229 nan 8.230 nan 0.000 0.432 226 H N -0.695 118.215 119.070 -0.266 0.000 2.389 226 H HA -0.011 4.546 4.556 0.003 0.000 0.299 226 H C 2.382 177.481 175.328 -0.382 0.000 1.081 226 H CA 1.069 56.918 56.048 -0.331 0.000 1.345 226 H CB -0.035 29.523 29.762 -0.340 0.000 1.393 226 H HN 0.223 nan 8.280 nan 0.000 0.520 227 R N 0.637 120.896 120.500 -0.402 0.000 2.075 227 R HA -0.057 4.285 4.340 0.003 0.000 0.232 227 R C 2.481 178.584 176.300 -0.329 0.000 1.126 227 R CA 0.475 56.228 56.100 -0.579 0.000 0.963 227 R CB -0.731 28.898 30.300 -1.118 0.000 0.858 227 R HN 0.163 nan 8.270 nan 0.000 0.435 228 V N 0.107 120.002 119.914 -0.033 0.000 2.295 228 V HA -0.313 3.809 4.120 0.003 0.000 0.246 228 V C 2.571 178.751 176.094 0.144 0.000 1.049 228 V CA 1.761 64.164 62.300 0.172 0.000 1.024 228 V CB -0.534 31.436 31.823 0.245 0.000 0.648 228 V HN 0.327 nan 8.190 nan 0.000 0.447 229 C N -0.421 118.885 119.300 0.010 0.000 2.413 229 C HA -0.198 4.264 4.460 0.003 0.000 0.276 229 C C 2.741 177.728 174.990 -0.006 0.000 1.248 229 C CA 1.432 60.444 59.018 -0.010 0.000 1.742 229 C CB -0.978 26.693 27.740 -0.115 0.000 2.017 229 C HN 0.685 nan 8.230 nan 0.000 0.481 230 E N 0.820 120.968 120.200 -0.086 0.000 2.070 230 E HA -0.275 4.077 4.350 0.003 0.000 0.197 230 E C 1.475 178.012 176.600 -0.105 0.000 1.004 230 E CA 1.801 58.130 56.400 -0.119 0.000 0.805 230 E CB -0.154 29.431 29.700 -0.192 0.000 0.744 230 E HN 0.548 nan 8.360 nan 0.000 0.451 231 D N -0.450 119.879 120.400 -0.119 0.000 2.123 231 D HA -0.171 4.471 4.640 0.003 0.000 0.196 231 D C 1.309 177.456 176.300 -0.255 0.000 0.992 231 D CA 1.045 54.921 54.000 -0.206 0.000 0.833 231 D CB -0.276 40.355 40.800 -0.282 0.000 0.954 231 D HN 0.253 nan 8.370 nan 0.000 0.455 232 F N -0.485 119.402 119.950 -0.105 0.000 2.797 232 F HA 0.246 4.775 4.527 0.003 0.000 0.302 232 F C 1.798 177.535 175.800 -0.105 0.000 1.130 232 F CA 0.332 58.267 58.000 -0.108 0.000 1.387 232 F CB 0.231 39.133 39.000 -0.163 0.000 1.107 232 F HN -0.005 nan 8.300 nan 0.000 0.577 233 G N 1.105 109.924 108.800 0.033 0.000 2.160 233 G HA2 -0.214 3.748 3.960 0.003 0.000 0.251 233 G HA3 -0.214 3.748 3.960 0.003 0.000 0.251 233 G C 0.059 174.957 174.900 -0.003 0.000 1.008 233 G CA 0.317 45.419 45.100 0.005 0.000 0.724 233 G HN 0.502 nan 8.290 nan 0.000 0.514 234 V N -3.042 116.848 119.914 -0.040 0.000 3.158 234 V HA 0.925 5.046 4.120 0.003 0.000 0.315 234 V C 0.271 176.307 176.094 -0.096 0.000 1.148 234 V CA -1.881 60.364 62.300 -0.091 0.000 1.042 234 V CB 2.191 33.856 31.823 -0.262 0.000 1.101 234 V HN 0.305 nan 8.190 nan 0.000 0.448 235 I N 1.200 121.710 120.570 -0.099 0.000 2.509 235 I HA 0.759 4.931 4.170 0.003 0.000 0.293 235 I C 0.265 176.318 176.117 -0.106 0.000 1.020 235 I CA -0.691 60.546 61.300 -0.105 0.000 1.088 235 I CB 1.912 39.848 38.000 -0.107 0.000 1.267 235 I HN 0.989 nan 8.210 nan 0.000 0.430 236 A N 3.784 126.535 122.820 -0.116 0.000 2.301 236 A HA 0.682 5.004 4.320 0.003 0.000 0.298 236 A C -0.184 177.237 177.584 -0.271 0.000 1.185 236 A CA -0.288 51.636 52.037 -0.188 0.000 0.830 236 A CB 0.908 19.646 19.000 -0.436 0.000 1.112 236 A HN 0.619 nan 8.150 nan 0.000 0.508 237 T N 1.298 115.719 114.554 -0.222 0.000 2.841 237 T HA 0.573 4.925 4.350 0.003 0.000 0.283 237 T C -0.567 174.044 174.700 -0.149 0.000 1.000 237 T CA -0.333 61.633 62.100 -0.224 0.000 0.977 237 T CB 0.116 68.924 68.868 -0.101 0.000 0.979 237 T HN 0.347 nan 8.240 nan 0.000 0.446 238 F N 1.709 121.696 119.950 0.061 0.000 2.641 238 F HA 0.328 4.856 4.527 0.003 0.000 0.302 238 F C 1.325 177.130 175.800 0.009 0.000 1.098 238 F CA -1.154 56.862 58.000 0.026 0.000 1.318 238 F CB -0.117 38.881 39.000 -0.003 0.000 1.035 238 F HN 0.563 nan 8.300 nan 0.000 0.551 239 D N 3.362 123.845 120.400 0.137 0.000 2.455 239 D HA -0.019 4.622 4.640 0.003 0.000 0.241 239 D C -1.654 174.694 176.300 0.079 0.000 1.138 239 D CA -1.007 53.046 54.000 0.088 0.000 0.877 239 D CB 1.864 42.688 40.800 0.040 0.000 1.187 239 D HN 0.030 nan 8.370 nan 0.000 0.451 240 P HA 0.044 nan 4.420 nan 0.000 0.241 240 P C -0.006 177.330 177.300 0.060 0.000 1.191 240 P CA 0.537 63.675 63.100 0.062 0.000 0.771 240 P CB 0.356 32.092 31.700 0.060 0.000 0.929 241 K N 0.533 120.966 120.400 0.055 0.000 3.157 241 K HA 0.253 4.575 4.320 0.003 0.000 0.173 241 K C -2.058 174.566 176.600 0.040 0.000 1.127 241 K CA -1.585 54.735 56.287 0.056 0.000 0.849 241 K CB 0.409 32.952 32.500 0.071 0.000 1.038 241 K HN -0.190 nan 8.250 nan 0.000 0.603 242 P HA -0.069 nan 4.420 nan 0.000 0.218 242 P C 0.048 177.323 177.300 -0.043 0.000 1.149 242 P CA 0.686 63.767 63.100 -0.033 0.000 0.817 242 P CB 0.374 32.023 31.700 -0.085 0.000 0.785 243 I N 1.430 121.995 120.570 -0.007 0.000 2.382 243 I HA 0.331 4.503 4.170 0.003 0.000 0.286 243 I C -2.507 173.726 176.117 0.193 0.000 1.002 243 I CA -3.389 57.944 61.300 0.056 0.000 1.135 243 I CB 1.242 39.220 38.000 -0.037 0.000 1.288 243 I HN -0.190 nan 8.210 nan 0.000 0.448 244 P HA 0.468 nan 4.420 nan 0.000 0.274 244 P C 0.455 177.921 177.300 0.276 0.000 1.237 244 P CA 0.421 63.640 63.100 0.197 0.000 0.793 244 P CB 1.031 32.825 31.700 0.155 0.000 0.977 245 G N 1.601 110.503 108.800 0.170 0.000 2.475 245 G HA2 -0.236 3.725 3.960 0.003 0.000 0.223 245 G HA3 -0.236 3.725 3.960 0.003 0.000 0.223 245 G C 0.044 174.937 174.900 -0.011 0.000 1.201 245 G CA -0.196 44.966 45.100 0.103 0.000 0.962 245 G HN 0.599 nan 8.290 nan 0.000 0.586 246 N N 1.452 120.020 118.700 -0.219 0.000 2.878 246 N HA 0.300 5.042 4.740 0.003 0.000 0.282 246 N C -1.066 173.941 175.510 -0.838 0.000 1.284 246 N CA 0.077 52.889 53.050 -0.395 0.000 1.053 246 N CB -0.633 37.581 38.487 -0.455 0.000 1.382 246 N HN 0.417 nan 8.380 nan 0.000 0.529 247 W N -0.076 121.102 121.300 -0.202 0.000 2.915 247 W HA 0.411 5.073 4.660 0.003 0.000 0.337 247 W C 0.043 176.366 176.519 -0.328 0.000 1.102 247 W CA -1.010 56.260 57.345 -0.125 0.000 1.224 247 W CB 0.609 30.125 29.460 0.093 0.000 1.416 247 W HN -0.107 nan 8.180 nan 0.000 0.503 248 N N 0.721 119.452 118.700 0.050 0.000 2.453 248 N HA 0.399 5.141 4.740 0.003 0.000 0.253 248 N C 0.424 175.966 175.510 0.054 0.000 1.252 248 N CA 0.418 53.474 53.050 0.010 0.000 0.917 248 N CB 0.643 39.201 38.487 0.118 0.000 1.117 248 N HN 0.615 nan 8.380 nan 0.000 0.442 249 G N -1.048 107.785 108.800 0.054 0.000 2.568 249 G HA2 0.667 4.629 3.960 0.003 0.000 0.293 249 G HA3 0.667 4.629 3.960 0.003 0.000 0.293 249 G C -1.265 173.667 174.900 0.053 0.000 1.347 249 G CA -0.499 44.638 45.100 0.062 0.000 1.039 249 G HN 0.627 nan 8.290 nan 0.000 0.523 250 A N -0.861 121.984 122.820 0.042 0.000 2.304 250 A HA 0.825 5.147 4.320 0.003 0.000 0.314 250 A C 0.277 177.856 177.584 -0.008 0.000 1.187 250 A CA 0.102 52.146 52.037 0.012 0.000 0.810 250 A CB 1.229 20.253 19.000 0.040 0.000 1.183 250 A HN 1.371 nan 8.150 nan 0.000 0.487 251 G N -0.851 107.908 108.800 -0.069 0.000 2.932 251 G HA2 0.499 4.461 3.960 0.003 0.000 0.283 251 G HA3 0.499 4.461 3.960 0.003 0.000 0.283 251 G C -0.774 173.986 174.900 -0.233 0.000 1.336 251 G CA -0.243 44.805 45.100 -0.087 0.000 1.056 251 G HN 1.262 nan 8.290 nan 0.000 0.522 252 C N 1.156 120.329 119.300 -0.213 0.000 3.517 252 C HA 0.451 4.912 4.460 0.003 0.000 0.202 252 C C 0.180 175.067 174.990 -0.171 0.000 1.370 252 C CA -0.797 58.049 59.018 -0.286 0.000 1.308 252 C CB -2.157 25.386 27.740 -0.327 0.000 1.840 252 C HN 0.764 nan 8.230 nan 0.000 0.525 253 H N 1.843 120.842 119.070 -0.119 0.000 3.167 253 H HA 0.080 4.638 4.556 0.003 0.000 0.306 253 H C 0.548 175.829 175.328 -0.078 0.000 0.965 253 H CA 0.603 56.611 56.048 -0.068 0.000 1.408 253 H CB 0.588 30.344 29.762 -0.010 0.000 1.406 253 H HN 0.468 nan 8.280 nan 0.000 0.576 254 T N 5.105 119.696 114.554 0.061 0.000 2.770 254 T HA 0.126 4.477 4.350 0.003 0.000 0.297 254 T C 0.279 175.041 174.700 0.104 0.000 0.997 254 T CA -0.984 61.138 62.100 0.035 0.000 0.949 254 T CB 0.245 69.092 68.868 -0.035 0.000 0.941 254 T HN 0.561 nan 8.240 nan 0.000 0.457 255 N N 2.613 121.373 118.700 0.100 0.000 2.499 255 N HA 0.458 5.200 4.740 0.003 0.000 0.281 255 N C -1.170 174.405 175.510 0.108 0.000 1.098 255 N CA -0.271 52.825 53.050 0.076 0.000 0.979 255 N CB 1.346 39.801 38.487 -0.053 0.000 1.121 255 N HN 0.447 nan 8.380 nan 0.000 0.466 256 F N 1.249 121.052 119.950 -0.245 0.000 2.574 256 F HA 0.414 4.943 4.527 0.003 0.000 0.313 256 F C -0.998 174.628 175.800 -0.291 0.000 1.130 256 F CA -0.949 56.837 58.000 -0.356 0.000 0.936 256 F CB 1.263 39.998 39.000 -0.440 0.000 1.219 256 F HN 0.432 nan 8.300 nan 0.000 0.445 257 S N 2.990 118.215 115.700 -0.792 0.000 2.533 257 S HA 0.749 5.221 4.470 0.003 0.000 0.271 257 S C -0.792 173.349 174.600 -0.766 0.000 1.143 257 S CA -0.272 57.485 58.200 -0.738 0.000 0.891 257 S CB 1.432 64.480 63.200 -0.253 0.000 1.105 257 S HN 0.963 nan 8.310 nan 0.000 0.468 258 T N -0.429 113.741 114.554 -0.639 0.000 2.923 258 T HA 0.490 4.842 4.350 0.003 0.000 0.281 258 T C 1.000 175.463 174.700 -0.396 0.000 0.995 258 T CA -0.836 61.010 62.100 -0.424 0.000 0.985 258 T CB 1.315 70.014 68.868 -0.282 0.000 1.114 258 T HN 0.753 nan 8.240 nan 0.000 0.548 259 K N 0.039 120.242 120.400 -0.329 0.000 2.057 259 K HA -0.079 4.242 4.320 0.003 0.000 0.207 259 K C 2.424 178.879 176.600 -0.243 0.000 1.049 259 K CA 1.275 57.379 56.287 -0.305 0.000 0.931 259 K CB -0.836 31.563 32.500 -0.168 0.000 0.714 259 K HN 0.701 nan 8.250 nan 0.000 0.440 260 A N 1.179 123.841 122.820 -0.262 0.000 1.883 260 A HA -0.197 4.125 4.320 0.003 0.000 0.217 260 A C 2.091 179.614 177.584 -0.103 0.000 1.186 260 A CA 1.895 53.751 52.037 -0.302 0.000 0.624 260 A CB -0.504 18.049 19.000 -0.744 0.000 0.822 260 A HN 0.356 nan 8.150 nan 0.000 0.444 261 M N -1.200 118.334 119.600 -0.110 0.000 2.358 261 M HA -0.112 4.370 4.480 0.003 0.000 0.264 261 M C 2.179 178.451 176.300 -0.047 0.000 1.064 261 M CA 1.200 56.493 55.300 -0.011 0.000 1.093 261 M CB -0.179 32.382 32.600 -0.065 0.000 1.401 261 M HN 0.347 nan 8.290 nan 0.000 0.440 262 R N -0.150 120.271 120.500 -0.133 0.000 2.140 262 R HA 0.094 4.435 4.340 0.003 0.000 0.213 262 R C 0.481 176.737 176.300 -0.073 0.000 1.059 262 R CA 0.292 56.317 56.100 -0.125 0.000 1.000 262 R CB 0.015 30.151 30.300 -0.272 0.000 0.910 262 R HN 0.436 nan 8.270 nan 0.000 0.455 263 E N 1.465 121.625 120.200 -0.068 0.000 2.425 263 E HA -0.036 4.315 4.350 0.003 0.000 0.258 263 E C -0.211 176.395 176.600 0.010 0.000 1.151 263 E CA -0.186 56.197 56.400 -0.027 0.000 0.958 263 E CB 0.453 30.140 29.700 -0.022 0.000 0.968 263 E HN -0.017 nan 8.360 nan 0.000 0.451 264 E N 1.451 121.658 120.200 0.012 0.000 2.502 264 E HA -0.137 4.214 4.350 0.003 0.000 0.261 264 E C -0.212 176.403 176.600 0.024 0.000 0.974 264 E CA 0.483 56.891 56.400 0.013 0.000 0.936 264 E CB -0.024 29.681 29.700 0.009 0.000 0.926 264 E HN 0.523 nan 8.360 nan 0.000 0.459 265 N N 0.813 119.517 118.700 0.007 0.000 2.714 265 N HA -0.225 4.517 4.740 0.003 0.000 0.250 265 N C 0.964 176.474 175.510 -0.001 0.000 1.117 265 N CA 0.533 53.576 53.050 -0.011 0.000 0.719 265 N CB -0.891 37.579 38.487 -0.029 0.000 1.081 265 N HN 0.663 nan 8.380 nan 0.000 0.557 266 G N -0.166 108.665 108.800 0.052 0.000 2.559 266 G HA2 -0.157 3.804 3.960 0.003 0.000 0.216 266 G HA3 -0.157 3.804 3.960 0.003 0.000 0.216 266 G C 1.364 176.306 174.900 0.070 0.000 1.126 266 G CA 0.581 45.763 45.100 0.136 0.000 0.778 266 G HN 0.314 nan 8.290 nan 0.000 0.543 267 L N 0.976 122.200 121.223 0.000 0.000 2.081 267 L HA -0.081 4.260 4.340 0.003 0.000 0.212 267 L C 2.643 179.475 176.870 -0.064 0.000 1.080 267 L CA 2.387 57.213 54.840 -0.024 0.000 0.754 267 L CB -0.476 41.559 42.059 -0.040 0.000 0.893 267 L HN 0.291 nan 8.230 nan 0.000 0.433 268 K N -1.318 118.998 120.400 -0.141 0.000 2.032 268 K HA -0.291 4.030 4.320 0.003 0.000 0.218 268 K C 2.112 178.571 176.600 -0.236 0.000 1.054 268 K CA 2.568 58.699 56.287 -0.261 0.000 0.941 268 K CB -0.519 31.700 32.500 -0.468 0.000 0.720 268 K HN 0.397 nan 8.250 nan 0.000 0.449 269 Y N 0.657 120.943 120.300 -0.022 0.000 2.373 269 Y HA -0.060 4.491 4.550 0.003 0.000 0.293 269 Y C 2.069 177.968 175.900 -0.002 0.000 1.129 269 Y CA 0.768 58.860 58.100 -0.013 0.000 1.226 269 Y CB -0.158 38.291 38.460 -0.020 0.000 1.000 269 Y HN 0.085 nan 8.280 nan 0.000 0.549 270 I N 0.067 120.710 120.570 0.121 0.000 2.113 270 I HA -0.285 3.886 4.170 0.003 0.000 0.238 270 I C 2.077 178.150 176.117 -0.073 0.000 1.070 270 I CA 1.567 62.911 61.300 0.074 0.000 1.332 270 I CB -0.382 37.675 38.000 0.095 0.000 1.044 270 I HN 0.180 nan 8.210 nan 0.000 0.402 271 E N 0.459 120.617 120.200 -0.070 0.000 2.209 271 E HA -0.259 4.093 4.350 0.003 0.000 0.196 271 E C 2.012 178.570 176.600 -0.070 0.000 0.993 271 E CA 1.103 57.449 56.400 -0.090 0.000 0.819 271 E CB -0.068 29.586 29.700 -0.077 0.000 0.745 271 E HN 0.514 nan 8.360 nan 0.000 0.477 272 E N 0.217 120.399 120.200 -0.030 0.000 2.072 272 E HA -0.142 4.210 4.350 0.003 0.000 0.190 272 E C 2.106 178.717 176.600 0.019 0.000 0.982 272 E CA 0.783 57.188 56.400 0.008 0.000 0.803 272 E CB -0.047 29.695 29.700 0.070 0.000 0.755 272 E HN 0.237 nan 8.360 nan 0.000 0.453 273 A N 1.182 124.024 122.820 0.037 0.000 1.898 273 A HA -0.162 4.159 4.320 0.003 0.000 0.216 273 A C 2.145 179.694 177.584 -0.058 0.000 1.181 273 A CA 0.975 53.062 52.037 0.084 0.000 0.620 273 A CB -0.566 18.599 19.000 0.274 0.000 0.819 273 A HN 0.138 nan 8.150 nan 0.000 0.442 274 I N -0.513 119.907 120.570 -0.249 0.000 2.163 274 I HA -0.276 3.896 4.170 0.003 0.000 0.243 274 I C 2.578 178.643 176.117 -0.088 0.000 1.085 274 I CA 1.889 63.077 61.300 -0.186 0.000 1.347 274 I CB -0.282 37.596 38.000 -0.203 0.000 1.044 274 I HN 0.454 nan 8.210 nan 0.000 0.408 275 E N 1.692 121.837 120.200 -0.092 0.000 2.058 275 E HA -0.245 4.107 4.350 0.003 0.000 0.194 275 E C 2.030 178.548 176.600 -0.137 0.000 0.997 275 E CA 1.747 58.081 56.400 -0.109 0.000 0.801 275 E CB -0.083 29.576 29.700 -0.069 0.000 0.746 275 E HN 0.309 nan 8.360 nan 0.000 0.450 276 K N -0.173 120.181 120.400 -0.075 0.000 2.057 276 K HA -0.079 4.242 4.320 0.003 0.000 0.207 276 K C 2.265 178.803 176.600 -0.104 0.000 1.049 276 K CA 1.450 57.705 56.287 -0.054 0.000 0.931 276 K CB -0.230 32.285 32.500 0.026 0.000 0.714 276 K HN 0.188 nan 8.250 nan 0.000 0.440 277 L N 1.192 122.344 121.223 -0.118 0.000 2.141 277 L HA -0.171 4.171 4.340 0.003 0.000 0.209 277 L C 2.545 179.058 176.870 -0.595 0.000 1.094 277 L CA 1.186 55.908 54.840 -0.196 0.000 0.763 277 L CB -0.663 41.411 42.059 0.026 0.000 0.908 277 L HN 0.262 nan 8.230 nan 0.000 0.437 278 S N -0.050 115.070 115.700 -0.966 0.000 2.419 278 S HA -0.212 4.260 4.470 0.003 0.000 0.235 278 S C 1.759 175.978 174.600 -0.636 0.000 1.019 278 S CA 1.040 58.364 58.200 -1.460 0.000 0.982 278 S CB -0.333 62.314 63.200 -0.922 0.000 0.789 278 S HN 0.458 nan 8.310 nan 0.000 0.490 279 K N 0.374 120.563 120.400 -0.351 0.000 2.426 279 K HA 0.235 4.556 4.320 0.003 0.000 0.193 279 K C 0.909 177.460 176.600 -0.083 0.000 1.028 279 K CA 0.205 56.390 56.287 -0.171 0.000 1.047 279 K CB 0.150 32.577 32.500 -0.121 0.000 0.821 279 K HN 0.213 nan 8.250 nan 0.000 0.513 280 R N -0.007 120.454 120.500 -0.065 0.000 2.718 280 R HA 0.075 4.417 4.340 0.003 0.000 0.307 280 R C 0.319 176.728 176.300 0.183 0.000 1.244 280 R CA -0.049 56.101 56.100 0.083 0.000 1.348 280 R CB 0.140 30.508 30.300 0.115 0.000 1.304 280 R HN 0.143 nan 8.270 nan 0.000 0.663 281 H N 0.289 119.388 119.070 0.049 0.000 2.307 281 H HA -0.014 4.543 4.556 0.003 0.000 0.303 281 H C 1.646 177.057 175.328 0.138 0.000 1.073 281 H CA 1.733 57.858 56.048 0.130 0.000 1.338 281 H CB 0.646 30.510 29.762 0.170 0.000 1.389 281 H HN 0.108 nan 8.280 nan 0.000 0.503 282 Q N -0.221 119.612 119.800 0.056 0.000 2.061 282 Q HA -0.218 4.124 4.340 0.003 0.000 0.204 282 Q C 2.235 178.228 176.000 -0.012 0.000 0.984 282 Q CA 1.831 57.624 55.803 -0.016 0.000 0.846 282 Q CB -0.998 27.782 28.738 0.070 0.000 0.902 282 Q HN 0.633 nan 8.270 nan 0.000 0.421 283 Y N 0.906 121.188 120.300 -0.029 0.000 2.165 283 Y HA -0.276 4.276 4.550 0.003 0.000 0.286 283 Y C 2.260 178.061 175.900 -0.165 0.000 1.155 283 Y CA 1.903 59.973 58.100 -0.051 0.000 1.164 283 Y CB -0.262 38.203 38.460 0.007 0.000 0.978 283 Y HN 0.309 nan 8.280 nan 0.000 0.513 284 H N -1.023 117.881 119.070 -0.276 0.000 2.333 284 H HA -0.145 4.412 4.556 0.003 0.000 0.302 284 H C 2.281 177.067 175.328 -0.902 0.000 1.075 284 H CA 1.494 57.105 56.048 -0.729 0.000 1.348 284 H CB 0.024 29.399 29.762 -0.646 0.000 1.393 284 H HN 0.286 nan 8.280 nan 0.000 0.509 285 I N 1.277 121.587 120.570 -0.433 0.000 2.151 285 I HA -0.295 3.877 4.170 0.003 0.000 0.243 285 I C 2.435 178.449 176.117 -0.171 0.000 1.080 285 I CA 1.318 62.465 61.300 -0.254 0.000 1.339 285 I CB -0.865 36.994 38.000 -0.235 0.000 1.039 285 I HN 0.239 nan 8.210 nan 0.000 0.409 286 R N 0.387 120.761 120.500 -0.209 0.000 2.120 286 R HA -0.081 4.261 4.340 0.003 0.000 0.234 286 R C 2.043 178.229 176.300 -0.190 0.000 1.123 286 R CA 1.371 57.370 56.100 -0.167 0.000 0.975 286 R CB -0.291 29.906 30.300 -0.172 0.000 0.866 286 R HN 0.364 nan 8.270 nan 0.000 0.446 287 A N -0.449 122.177 122.820 -0.325 0.000 2.238 287 A HA -0.040 4.282 4.320 0.003 0.000 0.208 287 A C 0.776 178.431 177.584 0.119 0.000 1.177 287 A CA 0.574 52.480 52.037 -0.219 0.000 0.804 287 A CB 0.053 18.786 19.000 -0.444 0.000 0.823 287 A HN 0.232 nan 8.150 nan 0.000 0.482 288 Y N 0.030 120.276 120.300 -0.090 0.000 2.467 288 Y HA 0.233 4.784 4.550 0.003 0.000 0.250 288 Y C -0.143 175.737 175.900 -0.033 0.000 1.155 288 Y CA -0.823 57.248 58.100 -0.049 0.000 1.249 288 Y CB 0.152 38.606 38.460 -0.010 0.000 1.146 288 Y HN 0.645 nan 8.280 nan 0.000 0.524 289 D N -3.010 117.462 120.400 0.121 0.000 2.602 289 D HA 0.336 4.978 4.640 0.003 0.000 0.236 289 D C -2.757 173.580 176.300 0.061 0.000 1.209 289 D CA -2.054 51.988 54.000 0.071 0.000 0.831 289 D CB 1.961 42.801 40.800 0.068 0.000 1.478 289 D HN -0.323 nan 8.370 nan 0.000 0.438 290 P HA 0.102 nan 4.420 nan 0.000 0.245 290 P C -0.020 177.313 177.300 0.055 0.000 1.212 290 P CA 0.443 63.586 63.100 0.071 0.000 0.774 290 P CB 0.213 31.970 31.700 0.095 0.000 0.999 291 K N -0.428 120.002 120.400 0.048 0.000 2.726 291 K HA 0.355 4.677 4.320 0.003 0.000 0.209 291 K C 0.746 177.364 176.600 0.030 0.000 1.082 291 K CA 0.087 56.397 56.287 0.040 0.000 1.081 291 K CB -0.117 32.409 32.500 0.043 0.000 0.830 291 K HN 0.006 nan 8.250 nan 0.000 0.470 292 G N 0.764 109.576 108.800 0.020 0.000 2.203 292 G HA2 -0.317 3.644 3.960 0.003 0.000 0.263 292 G HA3 -0.317 3.644 3.960 0.003 0.000 0.263 292 G C 0.712 175.613 174.900 0.001 0.000 1.012 292 G CA 0.661 45.761 45.100 -0.001 0.000 0.749 292 G HN 0.620 nan 8.290 nan 0.000 0.512 293 G N -1.616 107.197 108.800 0.022 0.000 2.380 293 G HA2 -0.198 3.763 3.960 0.003 0.000 0.197 293 G HA3 -0.198 3.763 3.960 0.003 0.000 0.197 293 G C 1.240 176.165 174.900 0.043 0.000 1.001 293 G CA 0.549 45.667 45.100 0.029 0.000 0.668 293 G HN 0.955 nan 8.290 nan 0.000 0.483 294 L N 0.809 122.057 121.223 0.041 0.000 2.131 294 L HA 0.004 4.346 4.340 0.003 0.000 0.210 294 L C 2.417 179.318 176.870 0.052 0.000 1.092 294 L CA 1.819 56.686 54.840 0.045 0.000 0.759 294 L CB -0.377 41.706 42.059 0.040 0.000 0.903 294 L HN 0.159 nan 8.230 nan 0.000 0.435 295 D N -0.237 120.196 120.400 0.054 0.000 2.103 295 D HA -0.145 4.497 4.640 0.003 0.000 0.199 295 D C 1.951 178.291 176.300 0.067 0.000 0.978 295 D CA 0.892 54.927 54.000 0.059 0.000 0.829 295 D CB -0.210 40.625 40.800 0.059 0.000 0.981 295 D HN 0.184 nan 8.370 nan 0.000 0.464 296 N N 0.820 119.562 118.700 0.071 0.000 2.289 296 N HA -0.091 4.651 4.740 0.003 0.000 0.184 296 N C 1.702 177.263 175.510 0.085 0.000 1.016 296 N CA 0.845 53.944 53.050 0.083 0.000 0.872 296 N CB -0.129 38.416 38.487 0.096 0.000 0.973 296 N HN 0.079 nan 8.380 nan 0.000 0.433 297 A N 1.704 124.570 122.820 0.077 0.000 1.915 297 A HA -0.233 4.089 4.320 0.003 0.000 0.220 297 A C 2.160 179.796 177.584 0.088 0.000 1.198 297 A CA 1.695 53.779 52.037 0.078 0.000 0.647 297 A CB -0.615 18.426 19.000 0.068 0.000 0.825 297 A HN 0.366 nan 8.150 nan 0.000 0.456 298 R N -1.616 118.934 120.500 0.084 0.000 2.235 298 R HA -0.020 4.322 4.340 0.003 0.000 0.213 298 R C 2.349 178.712 176.300 0.105 0.000 1.059 298 R CA 1.282 57.437 56.100 0.091 0.000 0.997 298 R CB -0.146 30.201 30.300 0.079 0.000 0.884 298 R HN 0.666 nan 8.270 nan 0.000 0.462 299 R N 0.547 121.110 120.500 0.104 0.000 2.119 299 R HA 0.145 4.486 4.340 0.003 0.000 0.202 299 R C 0.409 176.787 176.300 0.130 0.000 1.114 299 R CA 0.083 56.252 56.100 0.116 0.000 1.089 299 R CB 0.321 30.680 30.300 0.099 0.000 1.000 299 R HN 0.046 nan 8.270 nan 0.000 0.487 300 L N 3.273 124.564 121.223 0.114 0.000 2.382 300 L HA 0.096 4.437 4.340 0.003 0.000 0.259 300 L C 0.769 177.692 176.870 0.089 0.000 1.291 300 L CA -0.031 54.871 54.840 0.103 0.000 1.176 300 L CB 0.739 42.864 42.059 0.109 0.000 1.373 300 L HN 0.446 nan 8.230 nan 0.000 0.426 301 T N -3.896 110.718 114.554 0.100 0.000 3.001 301 T HA 0.201 4.553 4.350 0.003 0.000 0.251 301 T C 1.441 176.092 174.700 -0.082 0.000 1.040 301 T CA 0.461 62.622 62.100 0.102 0.000 0.985 301 T CB 0.791 69.817 68.868 0.264 0.000 1.011 301 T HN 0.611 nan 8.240 nan 0.000 0.509 302 G N 0.794 109.504 108.800 -0.151 0.000 2.195 302 G HA2 -0.166 3.795 3.960 0.003 0.000 0.246 302 G HA3 -0.166 3.795 3.960 0.003 0.000 0.246 302 G C -0.083 174.469 174.900 -0.581 0.000 0.984 302 G CA 0.043 44.912 45.100 -0.385 0.000 0.633 302 G HN 0.573 nan 8.290 nan 0.000 0.525 303 F N -1.316 118.616 119.950 -0.030 0.000 2.518 303 F HA 0.679 5.208 4.527 0.003 0.000 0.338 303 F C 1.449 177.203 175.800 -0.076 0.000 1.065 303 F CA -0.328 57.580 58.000 -0.153 0.000 1.012 303 F CB 0.753 39.574 39.000 -0.298 0.000 1.297 303 F HN 0.219 nan 8.300 nan 0.000 0.489 304 H N -0.670 118.523 119.070 0.203 0.000 2.770 304 H HA -0.159 4.398 4.556 0.003 0.000 0.309 304 H C -0.302 175.071 175.328 0.076 0.000 1.206 304 H CA 0.545 56.659 56.048 0.110 0.000 1.147 304 H CB -1.834 27.999 29.762 0.119 0.000 1.422 304 H HN 0.644 nan 8.280 nan 0.000 0.420 305 E N -1.811 118.445 120.200 0.093 0.000 2.476 305 E HA -0.231 4.121 4.350 0.003 0.000 0.251 305 E C 0.164 176.799 176.600 0.058 0.000 1.130 305 E CA 0.913 57.342 56.400 0.049 0.000 0.736 305 E CB -1.489 28.243 29.700 0.053 0.000 1.298 305 E HN 0.725 nan 8.360 nan 0.000 0.400 306 T N -2.549 112.034 114.554 0.049 0.000 2.924 306 T HA 0.610 4.961 4.350 0.003 0.000 0.291 306 T C 0.220 174.900 174.700 -0.032 0.000 1.045 306 T CA -0.288 61.836 62.100 0.039 0.000 1.015 306 T CB 2.151 71.074 68.868 0.091 0.000 1.103 306 T HN 0.186 nan 8.240 nan 0.000 0.496 307 S N 1.829 117.510 115.700 -0.031 0.000 2.646 307 S HA 0.385 4.856 4.470 0.003 0.000 0.276 307 S C 0.091 174.671 174.600 -0.033 0.000 1.222 307 S CA -1.047 57.114 58.200 -0.064 0.000 1.014 307 S CB 0.529 63.684 63.200 -0.075 0.000 0.991 307 S HN 0.859 nan 8.310 nan 0.000 0.533 308 N N 0.542 119.205 118.700 -0.061 0.000 2.513 308 N HA 0.075 4.817 4.740 0.003 0.000 0.268 308 N C 0.942 176.487 175.510 0.059 0.000 1.180 308 N CA -0.171 52.863 53.050 -0.026 0.000 0.948 308 N CB 0.577 39.025 38.487 -0.065 0.000 1.083 308 N HN 0.801 nan 8.380 nan 0.000 0.455 309 I N 3.360 123.989 120.570 0.099 0.000 2.335 309 I HA -0.296 3.875 4.170 0.003 0.000 0.251 309 I C 1.120 177.404 176.117 0.279 0.000 1.129 309 I CA 1.093 62.496 61.300 0.173 0.000 1.402 309 I CB 0.052 38.127 38.000 0.125 0.000 1.069 309 I HN 0.542 nan 8.210 nan 0.000 0.424 310 N N 0.554 119.353 118.700 0.166 0.000 2.412 310 N HA 0.019 4.760 4.740 0.003 0.000 0.184 310 N C -0.538 174.996 175.510 0.039 0.000 1.101 310 N CA 0.558 53.699 53.050 0.150 0.000 0.881 310 N CB 0.086 38.621 38.487 0.081 0.000 0.969 310 N HN 0.328 nan 8.380 nan 0.000 0.459 311 D N 0.291 120.656 120.400 -0.058 0.000 2.549 311 D HA 0.163 4.804 4.640 0.003 0.000 0.251 311 D C -0.900 175.214 176.300 -0.309 0.000 1.153 311 D CA -0.483 53.417 54.000 -0.167 0.000 0.861 311 D CB 1.265 42.011 40.800 -0.090 0.000 1.207 311 D HN -0.061 nan 8.370 nan 0.000 0.543 312 F N 2.269 121.907 119.950 -0.520 0.000 2.399 312 F HA 0.364 4.893 4.527 0.003 0.000 0.342 312 F C 0.449 176.148 175.800 -0.167 0.000 1.106 312 F CA 0.305 58.093 58.000 -0.354 0.000 1.196 312 F CB 0.690 39.508 39.000 -0.303 0.000 1.163 312 F HN 0.308 nan 8.300 nan 0.000 0.547 313 S N 3.513 118.922 115.700 -0.485 0.000 2.587 313 S HA 0.900 5.372 4.470 0.003 0.000 0.269 313 S C -1.324 173.054 174.600 -0.370 0.000 1.154 313 S CA -0.582 57.481 58.200 -0.230 0.000 0.824 313 S CB 1.256 64.358 63.200 -0.164 0.000 1.118 313 S HN 1.237 nan 8.310 nan 0.000 0.462 314 A N -0.144 122.588 122.820 -0.146 0.000 2.594 314 A HA 1.036 5.357 4.320 0.003 0.000 0.295 314 A C -0.170 177.373 177.584 -0.068 0.000 1.071 314 A CA -0.345 51.622 52.037 -0.118 0.000 0.685 314 A CB 1.206 20.185 19.000 -0.036 0.000 1.285 314 A HN 2.338 nan 8.150 nan 0.000 0.405 315 G N -0.669 108.096 108.800 -0.060 0.000 2.556 315 G HA2 0.588 4.550 3.960 0.003 0.000 0.294 315 G HA3 0.588 4.550 3.960 0.003 0.000 0.294 315 G C -1.367 173.510 174.900 -0.038 0.000 1.516 315 G CA -0.356 44.716 45.100 -0.047 0.000 0.824 315 G HN 1.260 nan 8.290 nan 0.000 0.535 316 V N 1.575 121.469 119.914 -0.033 0.000 2.521 316 V HA 0.408 4.530 4.120 0.003 0.000 0.286 316 V C 1.577 177.654 176.094 -0.028 0.000 1.034 316 V CA 1.149 63.431 62.300 -0.029 0.000 1.045 316 V CB 0.568 32.374 31.823 -0.029 0.000 0.974 316 V HN 2.502 nan 8.190 nan 0.000 0.480 317 A N 4.234 127.040 122.820 -0.024 0.000 2.790 317 A HA -0.227 4.095 4.320 0.003 0.000 0.277 317 A C 0.751 178.317 177.584 -0.030 0.000 1.435 317 A CA 1.251 53.276 52.037 -0.020 0.000 0.877 317 A CB -1.857 17.133 19.000 -0.016 0.000 1.007 317 A HN 0.886 nan 8.150 nan 0.000 0.613 318 N N -0.126 118.550 118.700 -0.040 0.000 2.462 318 N HA 0.353 5.095 4.740 0.003 0.000 0.242 318 N C 0.927 176.397 175.510 -0.065 0.000 1.010 318 N CA -0.461 52.557 53.050 -0.053 0.000 0.939 318 N CB 0.386 38.838 38.487 -0.059 0.000 1.127 318 N HN 0.487 nan 8.380 nan 0.000 0.509 319 R N 1.174 121.636 120.500 -0.063 0.000 2.299 319 R HA 0.124 4.466 4.340 0.003 0.000 0.197 319 R C 0.806 177.062 176.300 -0.072 0.000 0.971 319 R CA 0.346 56.404 56.100 -0.070 0.000 1.030 319 R CB 0.349 30.617 30.300 -0.052 0.000 0.932 319 R HN 0.366 nan 8.270 nan 0.000 0.477 320 S N 0.308 115.962 115.700 -0.077 0.000 2.575 320 S HA 0.189 4.661 4.470 0.003 0.000 0.215 320 S C 0.457 174.992 174.600 -0.108 0.000 0.966 320 S CA -0.164 57.982 58.200 -0.091 0.000 0.911 320 S CB 0.580 63.721 63.200 -0.098 0.000 0.780 320 S HN 0.318 nan 8.310 nan 0.000 0.514 321 A N 0.652 123.404 122.820 -0.113 0.000 2.295 321 A HA 0.613 4.934 4.320 0.003 0.000 0.318 321 A C 1.246 178.727 177.584 -0.173 0.000 1.134 321 A CA -0.482 51.466 52.037 -0.148 0.000 0.827 321 A CB 0.498 19.415 19.000 -0.139 0.000 1.136 321 A HN 0.181 nan 8.150 nan 0.000 0.493 322 S N 0.244 115.788 115.700 -0.261 0.000 2.374 322 S HA -0.082 4.390 4.470 0.003 0.000 0.227 322 S C 0.634 175.115 174.600 -0.199 0.000 1.037 322 S CA 1.238 59.276 58.200 -0.271 0.000 1.024 322 S CB -0.282 62.577 63.200 -0.568 0.000 0.861 322 S HN 0.566 nan 8.310 nan 0.000 0.456 323 I N 1.105 121.529 120.570 -0.243 0.000 2.466 323 I HA 0.397 4.568 4.170 0.003 0.000 0.289 323 I C -0.033 176.061 176.117 -0.038 0.000 1.026 323 I CA -0.632 60.635 61.300 -0.055 0.000 1.078 323 I CB 1.607 39.592 38.000 -0.024 0.000 1.249 323 I HN 0.094 nan 8.210 nan 0.000 0.429 324 R N 6.742 127.253 120.500 0.018 0.000 2.393 324 R HA 0.685 5.027 4.340 0.003 0.000 0.310 324 R C -1.247 175.092 176.300 0.065 0.000 0.968 324 R CA -0.486 55.618 56.100 0.006 0.000 0.867 324 R CB 1.318 31.602 30.300 -0.026 0.000 1.124 324 R HN 0.583 nan 8.270 nan 0.000 0.450 325 I N 7.056 127.641 120.570 0.025 0.000 2.297 325 I HA 0.283 4.455 4.170 0.003 0.000 0.291 325 I C -1.975 174.126 176.117 -0.027 0.000 1.033 325 I CA -2.609 58.698 61.300 0.012 0.000 1.253 325 I CB 1.635 39.627 38.000 -0.012 0.000 1.396 325 I HN 0.483 nan 8.210 nan 0.000 0.476 326 P HA 0.070 nan 4.420 nan 0.000 0.269 326 P C 0.580 177.846 177.300 -0.056 0.000 1.209 326 P CA -0.248 62.824 63.100 -0.047 0.000 0.776 326 P CB 0.698 32.357 31.700 -0.068 0.000 0.876 327 R N 1.344 121.829 120.500 -0.026 0.000 2.103 327 R HA -0.163 4.179 4.340 0.003 0.000 0.242 327 R C 1.704 177.986 176.300 -0.030 0.000 1.142 327 R CA 2.242 58.328 56.100 -0.022 0.000 0.960 327 R CB -0.857 29.439 30.300 -0.006 0.000 0.858 327 R HN 0.446 nan 8.270 nan 0.000 0.439 328 T N 0.155 114.693 114.554 -0.027 0.000 2.665 328 T HA -0.153 4.198 4.350 0.003 0.000 0.268 328 T C 1.733 176.399 174.700 -0.057 0.000 1.035 328 T CA 1.729 63.813 62.100 -0.026 0.000 1.151 328 T CB -0.162 68.703 68.868 -0.005 0.000 0.862 328 T HN 0.073 nan 8.240 nan 0.000 0.438 329 V N 0.967 120.810 119.914 -0.118 0.000 2.515 329 V HA -0.048 4.074 4.120 0.003 0.000 0.250 329 V C 2.772 178.818 176.094 -0.080 0.000 1.058 329 V CA 1.791 64.007 62.300 -0.139 0.000 1.064 329 V CB -1.194 30.472 31.823 -0.263 0.000 0.675 329 V HN 0.597 nan 8.190 nan 0.000 0.461 330 G N -1.099 107.662 108.800 -0.065 0.000 2.402 330 G HA2 -0.197 3.765 3.960 0.003 0.000 0.216 330 G HA3 -0.197 3.765 3.960 0.003 0.000 0.216 330 G C 1.508 176.388 174.900 -0.034 0.000 1.162 330 G CA 0.360 45.433 45.100 -0.044 0.000 0.777 330 G HN 0.425 nan 8.290 nan 0.000 0.539 331 Q N 0.406 120.188 119.800 -0.028 0.000 2.079 331 Q HA -0.019 4.323 4.340 0.003 0.000 0.200 331 Q C 2.265 178.255 176.000 -0.017 0.000 0.974 331 Q CA 1.095 56.887 55.803 -0.019 0.000 0.840 331 Q CB -0.160 28.571 28.738 -0.012 0.000 0.898 331 Q HN 0.619 nan 8.270 nan 0.000 0.430 332 E N 0.281 120.469 120.200 -0.020 0.000 2.442 332 E HA -0.002 4.349 4.350 0.003 0.000 0.195 332 E C -0.099 176.491 176.600 -0.017 0.000 1.030 332 E CA -0.089 56.303 56.400 -0.014 0.000 0.869 332 E CB 0.242 29.937 29.700 -0.008 0.000 0.857 332 E HN 0.187 nan 8.360 nan 0.000 0.505 333 K N 0.583 120.968 120.400 -0.026 0.000 3.209 333 K HA -0.248 4.074 4.320 0.003 0.000 0.289 333 K C -0.305 176.283 176.600 -0.021 0.000 1.191 333 K CA 1.225 57.495 56.287 -0.028 0.000 0.851 333 K CB -1.415 31.070 32.500 -0.026 0.000 1.242 333 K HN 0.238 nan 8.250 nan 0.000 0.480 334 K N -2.376 118.011 120.400 -0.022 0.000 2.533 334 K HA 0.728 5.050 4.320 0.003 0.000 0.284 334 K C 0.442 177.026 176.600 -0.026 0.000 1.025 334 K CA -0.710 55.571 56.287 -0.011 0.000 0.900 334 K CB 1.957 34.457 32.500 -0.001 0.000 1.519 334 K HN 0.113 nan 8.250 nan 0.000 0.432 335 G N -0.228 108.570 108.800 -0.002 0.000 2.344 335 G HA2 -0.002 3.960 3.960 0.003 0.000 0.215 335 G HA3 -0.002 3.960 3.960 0.003 0.000 0.215 335 G C -1.455 173.511 174.900 0.109 0.000 1.293 335 G CA 0.085 45.211 45.100 0.043 0.000 1.305 335 G HN 1.345 nan 8.290 nan 0.000 0.484 336 Y N -0.927 119.387 120.300 0.023 0.000 2.713 336 Y HA 0.744 5.296 4.550 0.003 0.000 0.335 336 Y C -0.750 175.229 175.900 0.131 0.000 1.222 336 Y CA -1.499 56.601 58.100 -0.000 0.000 1.061 336 Y CB 0.400 38.831 38.460 -0.048 0.000 1.314 336 Y HN 1.445 nan 8.280 nan 0.000 0.453 337 F N -0.607 119.480 119.950 0.228 0.000 2.611 337 F HA 0.788 5.316 4.527 0.003 0.000 0.324 337 F C -0.883 175.111 175.800 0.324 0.000 1.061 337 F CA -1.244 56.862 58.000 0.176 0.000 0.954 337 F CB 2.246 41.320 39.000 0.124 0.000 1.301 337 F HN 0.703 nan 8.300 nan 0.000 0.482 338 E N 1.541 121.983 120.200 0.403 0.000 2.129 338 E HA 0.127 4.478 4.350 0.003 0.000 0.268 338 E C -1.690 175.082 176.600 0.287 0.000 0.900 338 E CA -0.676 55.879 56.400 0.258 0.000 0.755 338 E CB 1.012 30.819 29.700 0.179 0.000 1.117 338 E HN 0.693 nan 8.360 nan 0.000 0.410 339 D N 4.268 124.819 120.400 0.251 0.000 2.393 339 D HA 0.103 4.745 4.640 0.003 0.000 0.232 339 D C 0.462 176.834 176.300 0.119 0.000 1.192 339 D CA -0.098 54.056 54.000 0.257 0.000 0.882 339 D CB 0.526 41.528 40.800 0.337 0.000 1.038 339 D HN 0.452 nan 8.370 nan 0.000 0.499 340 R N 2.509 123.030 120.500 0.035 0.000 2.313 340 R HA 0.121 4.463 4.340 0.003 0.000 0.199 340 R C 1.596 177.945 176.300 0.082 0.000 0.958 340 R CA 0.216 56.275 56.100 -0.068 0.000 1.047 340 R CB 0.551 30.704 30.300 -0.245 0.000 0.955 340 R HN 0.307 nan 8.270 nan 0.000 0.481 341 R N 0.367 120.950 120.500 0.138 0.000 2.100 341 R HA 0.046 4.388 4.340 0.003 0.000 0.220 341 R C -1.638 174.748 176.300 0.144 0.000 1.091 341 R CA 0.050 56.276 56.100 0.210 0.000 0.986 341 R CB -1.060 29.485 30.300 0.408 0.000 0.888 341 R HN 0.092 nan 8.270 nan 0.000 0.444 342 P HA -0.063 nan 4.420 nan 0.000 0.265 342 P C -0.274 176.964 177.300 -0.104 0.000 1.187 342 P CA 0.605 63.512 63.100 -0.322 0.000 0.766 342 P CB 0.890 32.227 31.700 -0.606 0.000 0.820 343 S N 2.419 118.081 115.700 -0.064 0.000 2.592 343 S HA 0.348 4.820 4.470 0.003 0.000 0.271 343 S C 1.643 176.178 174.600 -0.109 0.000 1.326 343 S CA 0.036 58.214 58.200 -0.037 0.000 1.024 343 S CB 0.203 63.410 63.200 0.011 0.000 0.921 343 S HN 0.438 nan 8.310 nan 0.000 0.527 344 A N 3.501 126.272 122.820 -0.082 0.000 1.958 344 A HA -0.179 4.143 4.320 0.003 0.000 0.221 344 A C 1.642 179.119 177.584 -0.179 0.000 1.178 344 A CA 2.130 54.087 52.037 -0.133 0.000 0.642 344 A CB -0.884 18.122 19.000 0.010 0.000 0.816 344 A HN 0.968 nan 8.150 nan 0.000 0.453 345 N N 0.013 118.688 118.700 -0.042 0.000 2.313 345 N HA 0.046 4.788 4.740 0.003 0.000 0.207 345 N C 0.479 175.957 175.510 -0.054 0.000 1.141 345 N CA 0.356 53.412 53.050 0.011 0.000 0.830 345 N CB -1.750 36.813 38.487 0.127 0.000 1.008 345 N HN 0.614 nan 8.380 nan 0.000 0.481 346 C N -0.562 118.650 119.300 -0.147 0.000 2.705 346 C HA 0.393 4.855 4.460 0.003 0.000 0.382 346 C C 0.494 175.370 174.990 -0.190 0.000 1.322 346 C CA -1.237 57.701 59.018 -0.133 0.000 2.290 346 C CB 0.237 27.865 27.740 -0.187 0.000 2.650 346 C HN 0.380 nan 8.230 nan 0.000 0.695 347 D N 2.621 122.986 120.400 -0.059 0.000 2.359 347 D HA 0.330 4.972 4.640 0.003 0.000 0.230 347 D C -1.141 175.072 176.300 -0.145 0.000 1.118 347 D CA -2.188 51.823 54.000 0.019 0.000 0.844 347 D CB 1.452 42.442 40.800 0.316 0.000 1.059 347 D HN 0.404 nan 8.370 nan 0.000 0.493 348 P HA -0.163 nan 4.420 nan 0.000 0.217 348 P C 1.395 178.519 177.300 -0.294 0.000 1.148 348 P CA 0.909 63.728 63.100 -0.468 0.000 0.828 348 P CB 0.036 31.323 31.700 -0.689 0.000 0.783 349 F N 0.571 120.545 119.950 0.041 0.000 2.171 349 F HA -0.102 4.427 4.527 0.003 0.000 0.300 349 F C 2.919 178.718 175.800 -0.001 0.000 1.090 349 F CA 1.408 59.430 58.000 0.036 0.000 1.293 349 F CB -1.744 37.331 39.000 0.125 0.000 1.013 349 F HN -0.002 nan 8.300 nan 0.000 0.486 350 S N -0.028 115.785 115.700 0.187 0.000 2.355 350 S HA -0.124 4.347 4.470 0.003 0.000 0.222 350 S C 2.237 176.866 174.600 0.048 0.000 1.031 350 S CA 1.436 59.696 58.200 0.100 0.000 0.993 350 S CB -0.624 62.629 63.200 0.089 0.000 0.859 350 S HN 0.087 nan 8.310 nan 0.000 0.453 351 V N 2.087 122.000 119.914 -0.001 0.000 2.270 351 V HA -0.138 3.983 4.120 0.003 0.000 0.245 351 V C 2.989 179.035 176.094 -0.081 0.000 1.043 351 V CA 2.212 64.510 62.300 -0.004 0.000 1.014 351 V CB -1.488 30.191 31.823 -0.240 0.000 0.645 351 V HN 0.863 nan 8.190 nan 0.000 0.447 352 T N -1.403 112.984 114.554 -0.278 0.000 2.684 352 T HA -0.315 4.037 4.350 0.003 0.000 0.267 352 T C 1.762 176.374 174.700 -0.147 0.000 1.036 352 T CA 1.955 63.747 62.100 -0.513 0.000 1.148 352 T CB -0.476 67.906 68.868 -0.810 0.000 0.863 352 T HN 0.603 nan 8.240 nan 0.000 0.436 353 E N 1.609 121.796 120.200 -0.022 0.000 2.051 353 E HA -0.118 4.234 4.350 0.003 0.000 0.192 353 E C 2.496 179.139 176.600 0.072 0.000 0.991 353 E CA 1.071 57.505 56.400 0.056 0.000 0.799 353 E CB -0.511 29.237 29.700 0.080 0.000 0.748 353 E HN 0.643 nan 8.360 nan 0.000 0.449 354 A N 1.021 123.867 122.820 0.043 0.000 1.902 354 A HA -0.164 4.157 4.320 0.003 0.000 0.217 354 A C 2.216 179.861 177.584 0.101 0.000 1.181 354 A CA 1.183 53.229 52.037 0.015 0.000 0.623 354 A CB -0.679 18.150 19.000 -0.285 0.000 0.818 354 A HN 0.326 nan 8.150 nan 0.000 0.443 355 L N -0.325 120.988 121.223 0.149 0.000 2.017 355 L HA -0.195 4.146 4.340 0.003 0.000 0.208 355 L C 2.464 179.396 176.870 0.103 0.000 1.073 355 L CA 0.933 55.886 54.840 0.187 0.000 0.745 355 L CB -0.453 41.578 42.059 -0.046 0.000 0.894 355 L HN 0.340 nan 8.230 nan 0.000 0.432 356 I N -0.268 120.352 120.570 0.083 0.000 2.179 356 I HA -0.268 3.903 4.170 0.003 0.000 0.242 356 I C 2.685 178.891 176.117 0.149 0.000 1.088 356 I CA 1.480 62.866 61.300 0.143 0.000 1.357 356 I CB -1.178 36.924 38.000 0.169 0.000 1.051 356 I HN 0.294 nan 8.210 nan 0.000 0.409 357 R N 0.113 120.692 120.500 0.131 0.000 2.096 357 R HA -0.175 4.167 4.340 0.003 0.000 0.240 357 R C 2.275 178.634 176.300 0.098 0.000 1.139 357 R CA 2.233 58.394 56.100 0.101 0.000 0.952 357 R CB -0.566 29.791 30.300 0.095 0.000 0.854 357 R HN 0.393 nan 8.270 nan 0.000 0.436 358 T N -0.409 114.244 114.554 0.164 0.000 2.809 358 T HA -0.070 4.281 4.350 0.003 0.000 0.260 358 T C 1.991 176.798 174.700 0.179 0.000 1.039 358 T CA 1.062 63.269 62.100 0.178 0.000 1.141 358 T CB -0.070 69.011 68.868 0.354 0.000 0.869 358 T HN 0.350 nan 8.240 nan 0.000 0.437 359 C N 0.468 119.915 119.300 0.244 0.000 2.504 359 C HA 0.368 4.829 4.460 0.003 0.000 0.279 359 C C 2.463 177.598 174.990 0.242 0.000 1.358 359 C CA 0.011 59.204 59.018 0.291 0.000 1.747 359 C CB -0.877 27.166 27.740 0.505 0.000 2.037 359 C HN 0.474 nan 8.230 nan 0.000 0.503 360 L N -0.711 120.639 121.223 0.212 0.000 2.526 360 L HA 0.220 4.561 4.340 0.003 0.000 0.210 360 L C 1.932 178.864 176.870 0.103 0.000 1.048 360 L CA 0.686 55.621 54.840 0.159 0.000 0.852 360 L CB -0.500 41.666 42.059 0.179 0.000 1.128 360 L HN 0.192 nan 8.230 nan 0.000 0.482 361 L N 0.091 121.372 121.223 0.096 0.000 2.554 361 L HA 0.089 4.431 4.340 0.003 0.000 0.226 361 L C 0.265 177.162 176.870 0.046 0.000 1.137 361 L CA 0.053 54.931 54.840 0.062 0.000 0.863 361 L CB -0.237 41.856 42.059 0.057 0.000 0.985 361 L HN 0.361 nan 8.230 nan 0.000 0.451 362 N N 0.636 119.369 118.700 0.055 0.000 2.725 362 N HA -0.193 4.548 4.740 0.003 0.000 0.249 362 N C -0.088 175.425 175.510 0.005 0.000 1.103 362 N CA 0.798 53.869 53.050 0.035 0.000 0.707 362 N CB -1.248 37.258 38.487 0.032 0.000 1.043 362 N HN 0.545 nan 8.380 nan 0.000 0.553 363 E N 0.518 120.712 120.200 -0.010 0.000 2.398 363 E HA 0.285 4.637 4.350 0.003 0.000 0.263 363 E C 0.761 177.309 176.600 -0.087 0.000 1.046 363 E CA 0.345 56.712 56.400 -0.056 0.000 0.908 363 E CB 0.616 30.261 29.700 -0.091 0.000 0.963 363 E HN 0.373 nan 8.360 nan 0.000 0.431 364 T N -0.944 113.552 114.554 -0.098 0.000 2.952 364 T HA 0.618 4.970 4.350 0.003 0.000 0.305 364 T C 0.222 174.860 174.700 -0.103 0.000 1.064 364 T CA -0.355 61.688 62.100 -0.094 0.000 1.008 364 T CB 1.646 70.481 68.868 -0.054 0.000 1.078 364 T HN 0.827 nan 8.240 nan 0.000 0.459 365 G N 0.000 108.736 108.800 -0.107 0.000 5.446 365 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 365 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 365 G CA 0.000 45.057 45.100 -0.072 0.000 0.502 365 G HN 0.000 nan 8.290 nan 0.000 0.925