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 3lbo_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRILLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPCGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSCTSHKDYP FHEEF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.615 177.584 0.052 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 S N 1.539 117.231 115.700 -0.013 0.000 2.470 2 S HA 0.184 4.669 4.470 0.026 0.000 0.225 2 S C 0.795 175.411 174.600 0.027 0.000 1.006 2 S CA 0.430 58.618 58.200 -0.019 0.000 0.934 2 S CB 0.052 63.128 63.200 -0.206 0.000 0.778 2 S HN 0.723 nan 8.310 nan 0.000 0.517 3 R N -0.131 120.367 120.500 -0.004 0.000 2.795 3 R HA 0.647 5.003 4.340 0.026 0.000 0.275 3 R C -1.480 174.796 176.300 -0.039 0.000 0.981 3 R CA -0.701 55.381 56.100 -0.031 0.000 0.917 3 R CB 1.976 32.254 30.300 -0.037 0.000 1.202 3 R HN 0.269 nan 8.270 nan 0.000 0.469 4 I N 2.330 122.858 120.570 -0.070 0.000 2.441 4 I HA 0.246 4.432 4.170 0.026 0.000 0.295 4 I C -0.897 175.179 176.117 -0.068 0.000 0.994 4 I CA -1.251 60.010 61.300 -0.065 0.000 1.144 4 I CB 1.512 39.470 38.000 -0.071 0.000 1.314 4 I HN 0.422 nan 8.210 nan 0.000 0.445 5 L N 8.193 129.390 121.223 -0.043 0.000 2.360 5 L HA 0.368 4.723 4.340 0.026 0.000 0.276 5 L C -0.834 176.020 176.870 -0.027 0.000 1.121 5 L CA 0.347 55.170 54.840 -0.028 0.000 0.845 5 L CB 0.468 42.516 42.059 -0.018 0.000 1.143 5 L HN 0.482 nan 8.230 nan 0.000 0.452 6 L N 4.117 125.332 121.223 -0.012 0.000 2.439 6 L HA 0.337 4.693 4.340 0.026 0.000 0.259 6 L C 1.141 178.018 176.870 0.012 0.000 1.129 6 L CA -0.691 54.151 54.840 0.002 0.000 0.803 6 L CB 0.643 42.721 42.059 0.033 0.000 1.161 6 L HN 0.751 nan 8.230 nan 0.000 0.462 7 N N 0.480 119.190 118.700 0.017 0.000 2.571 7 N HA -0.155 4.600 4.740 0.026 0.000 0.189 7 N C 0.617 176.150 175.510 0.039 0.000 1.154 7 N CA 0.402 53.467 53.050 0.024 0.000 0.907 7 N CB -0.550 37.951 38.487 0.023 0.000 0.977 7 N HN 0.653 nan 8.380 nan 0.000 0.449 8 N N -0.625 118.096 118.700 0.035 0.000 2.280 8 N HA 0.117 4.872 4.740 0.026 0.000 0.192 8 N C 1.088 176.605 175.510 0.012 0.000 1.109 8 N CA 0.513 53.575 53.050 0.020 0.000 0.855 8 N CB -0.205 38.278 38.487 -0.008 0.000 0.974 8 N HN 0.280 nan 8.380 nan 0.000 0.482 9 G N -0.946 107.865 108.800 0.017 0.000 2.176 9 G HA2 -0.183 3.793 3.960 0.026 0.000 0.253 9 G HA3 -0.183 3.793 3.960 0.026 0.000 0.253 9 G C 0.201 175.112 174.900 0.019 0.000 0.979 9 G CA 0.258 45.366 45.100 0.012 0.000 0.641 9 G HN 0.832 nan 8.290 nan 0.000 0.530 10 A N -0.216 122.627 122.820 0.039 0.000 2.282 10 A HA 0.788 5.123 4.320 0.026 0.000 0.319 10 A C 0.265 177.891 177.584 0.070 0.000 1.121 10 A CA -0.257 51.824 52.037 0.072 0.000 0.836 10 A CB 0.791 19.867 19.000 0.126 0.000 1.146 10 A HN 0.314 nan 8.150 nan 0.000 0.494 11 K N 0.666 121.110 120.400 0.074 0.000 2.159 11 K HA 0.497 4.833 4.320 0.026 0.000 0.266 11 K C -0.909 175.650 176.600 -0.069 0.000 0.975 11 K CA -0.105 56.184 56.287 0.005 0.000 0.865 11 K CB 1.843 34.347 32.500 0.006 0.000 1.087 11 K HN 0.754 nan 8.250 nan 0.000 0.446 12 M N 4.431 123.856 119.600 -0.292 0.000 2.243 12 M HA 0.349 4.845 4.480 0.026 0.000 0.324 12 M C -2.561 173.480 176.300 -0.431 0.000 1.031 12 M CA -2.101 52.724 55.300 -0.791 0.000 0.949 12 M CB 1.723 33.752 32.600 -0.953 0.000 1.615 12 M HN 0.200 nan 8.290 nan 0.000 0.430 13 P HA 0.036 nan 4.420 nan 0.000 0.267 13 P C 0.536 177.880 177.300 0.072 0.000 1.205 13 P CA 0.071 63.160 63.100 -0.019 0.000 0.765 13 P CB 0.158 31.941 31.700 0.139 0.000 0.828 14 I N 0.940 121.567 120.570 0.095 0.000 2.830 14 I HA 0.053 4.239 4.170 0.026 0.000 0.263 14 I C 0.242 176.435 176.117 0.127 0.000 1.230 14 I CA 0.998 62.350 61.300 0.087 0.000 1.480 14 I CB -0.098 37.927 38.000 0.042 0.000 1.095 14 I HN 0.095 nan 8.210 nan 0.000 0.455 15 L N 2.062 123.404 121.223 0.198 0.000 2.333 15 L HA 0.867 5.223 4.340 0.026 0.000 0.280 15 L C -0.095 176.895 176.870 0.200 0.000 1.004 15 L CA -0.257 54.676 54.840 0.154 0.000 0.820 15 L CB 1.318 43.437 42.059 0.101 0.000 1.247 15 L HN 0.148 nan 8.230 nan 0.000 0.416 16 G N 3.621 112.429 108.800 0.012 0.000 2.658 16 G HA2 0.550 4.526 3.960 0.026 0.000 0.292 16 G HA3 0.550 4.526 3.960 0.026 0.000 0.292 16 G C -2.014 172.962 174.900 0.127 0.000 1.320 16 G CA -0.771 44.230 45.100 -0.165 0.000 0.933 16 G HN 0.602 nan 8.290 nan 0.000 0.476 17 L N 1.351 122.636 121.223 0.103 0.000 2.264 17 L HA 0.702 5.058 4.340 0.026 0.000 0.289 17 L C 0.822 177.701 176.870 0.014 0.000 1.044 17 L CA -0.242 54.601 54.840 0.005 0.000 0.807 17 L CB 0.869 42.787 42.059 -0.234 0.000 1.192 17 L HN 0.645 nan 8.230 nan 0.000 0.425 18 G N 1.966 110.795 108.800 0.048 0.000 2.503 18 G HA2 0.416 4.391 3.960 0.026 0.000 0.257 18 G HA3 0.416 4.391 3.960 0.026 0.000 0.257 18 G C 0.431 175.368 174.900 0.062 0.000 1.214 18 G CA 0.310 45.462 45.100 0.087 0.000 0.839 18 G HN 0.809 nan 8.290 nan 0.000 0.559 19 T N -2.739 111.882 114.554 0.111 0.000 3.087 19 T HA 0.056 4.422 4.350 0.026 0.000 0.283 19 T C 0.108 174.816 174.700 0.012 0.000 0.956 19 T CA -0.517 61.636 62.100 0.088 0.000 0.894 19 T CB -0.087 68.881 68.868 0.166 0.000 1.160 19 T HN 0.450 nan 8.240 nan 0.000 0.532 20 W N 3.908 124.933 121.300 -0.459 0.000 2.308 20 W HA 0.445 5.123 4.660 0.030 0.000 0.324 20 W C 0.544 176.844 176.519 -0.364 0.000 1.387 20 W CA -0.424 56.407 57.345 -0.856 0.000 1.250 20 W CB 0.071 28.875 29.460 -1.093 0.000 1.257 20 W HN 0.437 nan 8.180 nan 0.000 0.554 21 K N 2.046 122.182 120.400 -0.441 0.000 3.548 21 K HA -0.186 4.150 4.320 0.026 0.000 0.296 21 K C 0.299 176.760 176.600 -0.232 0.000 1.324 21 K CA 1.046 57.058 56.287 -0.459 0.000 0.976 21 K CB -1.871 30.165 32.500 -0.774 0.000 1.294 21 K HN 0.367 nan 8.250 nan 0.000 0.464 22 S N 2.610 118.227 115.700 -0.140 0.000 2.481 22 S HA 0.185 4.670 4.470 0.026 0.000 0.282 22 S C -2.161 172.412 174.600 -0.044 0.000 1.243 22 S CA -0.769 57.382 58.200 -0.081 0.000 1.078 22 S CB 0.502 63.677 63.200 -0.043 0.000 0.916 22 S HN 0.005 nan 8.310 nan 0.000 0.495 23 P HA 0.089 nan 4.420 nan 0.000 0.269 23 P C -1.694 175.603 177.300 -0.004 0.000 1.209 23 P CA -1.300 61.785 63.100 -0.025 0.000 0.776 23 P CB 0.129 31.809 31.700 -0.033 0.000 0.876 24 P HA -0.127 nan 4.420 nan 0.000 0.220 24 P C 1.249 178.554 177.300 0.008 0.000 1.148 24 P CA 1.673 64.784 63.100 0.019 0.000 0.803 24 P CB -0.316 31.400 31.700 0.028 0.000 0.782 25 G N -0.681 108.120 108.800 0.001 0.000 2.920 25 G HA2 -0.095 3.881 3.960 0.026 0.000 0.208 25 G HA3 -0.095 3.881 3.960 0.026 0.000 0.208 25 G C 1.321 176.216 174.900 -0.009 0.000 1.159 25 G CA 0.164 45.263 45.100 -0.002 0.000 0.784 25 G HN 0.331 nan 8.290 nan 0.000 0.535 26 Q N -1.126 118.666 119.800 -0.013 0.000 2.245 26 Q HA 0.233 4.588 4.340 0.026 0.000 0.250 26 Q C 2.102 178.089 176.000 -0.022 0.000 0.830 26 Q CA -0.152 55.639 55.803 -0.020 0.000 0.950 26 Q CB 0.760 29.481 28.738 -0.028 0.000 1.124 26 Q HN 0.232 nan 8.270 nan 0.000 0.502 27 V N 0.581 120.486 119.914 -0.015 0.000 2.667 27 V HA -0.177 3.958 4.120 0.026 0.000 0.252 27 V C 1.764 177.849 176.094 -0.015 0.000 1.065 27 V CA 2.100 64.391 62.300 -0.014 0.000 1.083 27 V CB -0.071 31.755 31.823 0.004 0.000 0.692 27 V HN 0.389 nan 8.190 nan 0.000 0.468 28 T N 0.055 114.603 114.554 -0.009 0.000 2.708 28 T HA -0.205 4.161 4.350 0.026 0.000 0.266 28 T C 1.781 176.469 174.700 -0.020 0.000 1.037 28 T CA 1.918 64.012 62.100 -0.010 0.000 1.146 28 T CB -0.199 68.666 68.868 -0.005 0.000 0.865 28 T HN 0.573 nan 8.240 nan 0.000 0.435 29 E N 1.413 121.600 120.200 -0.021 0.000 2.110 29 E HA -0.016 4.350 4.350 0.026 0.000 0.193 29 E C 2.190 178.766 176.600 -0.040 0.000 0.988 29 E CA 1.247 57.632 56.400 -0.026 0.000 0.804 29 E CB -0.540 29.148 29.700 -0.021 0.000 0.745 29 E HN 0.430 nan 8.360 nan 0.000 0.458 30 A N -0.026 122.766 122.820 -0.048 0.000 1.877 30 A HA -0.154 4.182 4.320 0.026 0.000 0.216 30 A C 2.483 180.004 177.584 -0.104 0.000 1.186 30 A CA 1.767 53.759 52.037 -0.074 0.000 0.620 30 A CB -0.774 18.181 19.000 -0.075 0.000 0.822 30 A HN 0.207 nan 8.150 nan 0.000 0.443 31 V N -0.010 119.856 119.914 -0.080 0.000 2.453 31 V HA -0.231 3.904 4.120 0.026 0.000 0.247 31 V C 2.409 178.460 176.094 -0.071 0.000 1.048 31 V CA 2.200 64.449 62.300 -0.086 0.000 1.049 31 V CB -0.666 31.131 31.823 -0.044 0.000 0.672 31 V HN 0.532 nan 8.190 nan 0.000 0.457 32 K N -0.143 120.227 120.400 -0.049 0.000 2.032 32 K HA -0.160 4.175 4.320 0.026 0.000 0.209 32 K C 2.101 178.675 176.600 -0.043 0.000 1.048 32 K CA 1.566 57.831 56.287 -0.036 0.000 0.927 32 K CB -0.487 31.998 32.500 -0.025 0.000 0.712 32 K HN 0.309 nan 8.250 nan 0.000 0.441 33 V N 1.410 121.293 119.914 -0.052 0.000 2.295 33 V HA -0.289 3.846 4.120 0.026 0.000 0.246 33 V C 2.374 178.431 176.094 -0.063 0.000 1.049 33 V CA 2.061 64.333 62.300 -0.047 0.000 1.024 33 V CB -0.738 31.059 31.823 -0.043 0.000 0.648 33 V HN 0.396 nan 8.190 nan 0.000 0.447 34 A N -0.006 122.729 122.820 -0.141 0.000 1.865 34 A HA -0.232 4.103 4.320 0.026 0.000 0.217 34 A C 2.176 179.736 177.584 -0.041 0.000 1.191 34 A CA 2.276 54.170 52.037 -0.238 0.000 0.623 34 A CB -0.624 18.018 19.000 -0.598 0.000 0.826 34 A HN 0.513 nan 8.150 nan 0.000 0.444 35 I N -0.208 120.335 120.570 -0.045 0.000 2.226 35 I HA -0.237 3.948 4.170 0.026 0.000 0.245 35 I C 1.794 177.893 176.117 -0.030 0.000 1.100 35 I CA 1.472 62.764 61.300 -0.013 0.000 1.374 35 I CB -0.495 37.501 38.000 -0.006 0.000 1.057 35 I HN 0.249 nan 8.210 nan 0.000 0.413 36 D N 0.395 120.778 120.400 -0.029 0.000 2.182 36 D HA -0.134 4.522 4.640 0.026 0.000 0.201 36 D C 2.031 178.309 176.300 -0.037 0.000 0.986 36 D CA 1.545 55.530 54.000 -0.025 0.000 0.847 36 D CB -0.106 40.685 40.800 -0.016 0.000 0.942 36 D HN 0.380 nan 8.370 nan 0.000 0.467 37 V N -3.977 115.907 119.914 -0.051 0.000 3.647 37 V HA 0.577 4.712 4.120 0.026 0.000 0.279 37 V C 1.316 177.227 176.094 -0.305 0.000 1.314 37 V CA 0.777 63.032 62.300 -0.076 0.000 1.125 37 V CB 0.452 32.283 31.823 0.013 0.000 0.907 37 V HN 0.216 nan 8.190 nan 0.000 0.434 38 G N -1.151 107.420 108.800 -0.382 0.000 2.367 38 G HA2 -0.185 3.790 3.960 0.026 0.000 0.181 38 G HA3 -0.185 3.790 3.960 0.026 0.000 0.181 38 G C -0.247 174.227 174.900 -0.709 0.000 1.000 38 G CA -0.149 44.593 45.100 -0.597 0.000 0.693 38 G HN 0.473 nan 8.290 nan 0.000 0.480 39 Y N 1.219 121.082 120.300 -0.727 0.000 2.610 39 Y HA 0.511 5.076 4.550 0.025 0.000 0.332 39 Y C 1.720 177.596 175.900 -0.040 0.000 1.201 39 Y CA 0.200 58.149 58.100 -0.251 0.000 1.465 39 Y CB 0.630 39.027 38.460 -0.106 0.000 1.283 39 Y HN -0.001 nan 8.280 nan 0.000 0.563 40 R N 1.105 121.761 120.500 0.260 0.000 2.531 40 R HA 0.079 4.434 4.340 0.026 0.000 0.316 40 R C -0.705 175.797 176.300 0.336 0.000 0.955 40 R CA -0.083 56.155 56.100 0.229 0.000 1.120 40 R CB 0.093 30.502 30.300 0.182 0.000 1.361 40 R HN 0.794 nan 8.270 nan 0.000 0.534 41 H N 0.489 119.717 119.070 0.264 0.000 2.689 41 H HA 0.424 4.995 4.556 0.025 0.000 0.346 41 H C -1.012 174.470 175.328 0.256 0.000 1.037 41 H CA -0.667 55.551 56.048 0.284 0.000 1.234 41 H CB 1.298 31.207 29.762 0.245 0.000 1.572 41 H HN -0.189 nan 8.280 nan 0.000 0.524 42 I N 4.250 125.081 120.570 0.435 0.000 2.465 42 I HA 0.122 4.308 4.170 0.026 0.000 0.291 42 I C -0.406 175.888 176.117 0.296 0.000 1.014 42 I CA -0.587 60.853 61.300 0.232 0.000 1.093 42 I CB 1.466 39.550 38.000 0.141 0.000 1.267 42 I HN 0.729 nan 8.210 nan 0.000 0.431 43 D N 5.124 125.644 120.400 0.200 0.000 2.274 43 D HA 0.539 5.195 4.640 0.026 0.000 0.239 43 D C -0.849 175.590 176.300 0.231 0.000 1.104 43 D CA 0.121 54.262 54.000 0.235 0.000 0.840 43 D CB 0.975 41.901 40.800 0.211 0.000 1.100 43 D HN 0.527 nan 8.370 nan 0.000 0.477 44 C N 2.766 122.177 119.300 0.186 0.000 2.973 44 C HA 1.046 5.521 4.460 0.026 0.000 0.329 44 C C -0.417 174.533 174.990 -0.066 0.000 1.327 44 C CA -0.629 58.482 59.018 0.155 0.000 1.632 44 C CB 0.985 28.789 27.740 0.106 0.000 2.098 44 C HN 0.796 nan 8.230 nan 0.000 0.469 45 A N -0.809 121.855 122.820 -0.261 0.000 2.577 45 A HA 0.580 4.916 4.320 0.026 0.000 0.297 45 A C -0.045 177.381 177.584 -0.262 0.000 1.060 45 A CA -0.253 51.499 52.037 -0.474 0.000 0.697 45 A CB 0.186 18.498 19.000 -1.147 0.000 1.281 45 A HN 1.077 nan 8.150 nan 0.000 0.402 46 H N 1.484 120.457 119.070 -0.162 0.000 2.353 46 H HA -0.135 4.436 4.556 0.026 0.000 0.298 46 H C 1.647 176.842 175.328 -0.222 0.000 1.103 46 H CA 3.204 59.189 56.048 -0.104 0.000 1.293 46 H CB 0.279 30.010 29.762 -0.052 0.000 1.372 46 H HN 0.484 nan 8.280 nan 0.000 0.501 47 V N 0.185 119.788 119.914 -0.518 0.000 2.867 47 V HA -0.215 3.921 4.120 0.026 0.000 0.260 47 V C 1.292 177.229 176.094 -0.263 0.000 1.099 47 V CA 1.391 63.133 62.300 -0.929 0.000 1.122 47 V CB -0.778 30.158 31.823 -1.479 0.000 0.708 47 V HN 0.519 nan 8.190 nan 0.000 0.490 48 Y N 0.254 120.493 120.300 -0.103 0.000 2.571 48 Y HA 0.076 4.643 4.550 0.027 0.000 0.294 48 Y C 1.827 177.769 175.900 0.069 0.000 1.141 48 Y CA -0.048 58.098 58.100 0.077 0.000 1.308 48 Y CB -0.887 37.670 38.460 0.163 0.000 1.002 48 Y HN 0.472 nan 8.280 nan 0.000 0.551 49 Q N 0.027 119.900 119.800 0.121 0.000 2.489 49 Q HA -0.251 4.104 4.340 0.026 0.000 0.259 49 Q C -0.108 175.955 176.000 0.105 0.000 0.934 49 Q CA 0.805 56.663 55.803 0.091 0.000 1.131 49 Q CB -1.971 26.849 28.738 0.136 0.000 1.472 49 Q HN 0.680 nan 8.270 nan 0.000 0.560 50 N N -1.837 116.939 118.700 0.127 0.000 2.232 50 N HA 0.092 4.847 4.740 0.026 0.000 0.240 50 N C 0.505 176.074 175.510 0.099 0.000 1.307 50 N CA -0.061 53.054 53.050 0.108 0.000 0.859 50 N CB 0.315 38.870 38.487 0.114 0.000 1.260 50 N HN 0.198 nan 8.380 nan 0.000 0.501 51 E N 0.487 120.746 120.200 0.098 0.000 2.110 51 E HA -0.171 4.195 4.350 0.026 0.000 0.193 51 E C 0.995 177.631 176.600 0.062 0.000 0.988 51 E CA 0.870 57.321 56.400 0.085 0.000 0.804 51 E CB -0.047 29.707 29.700 0.091 0.000 0.745 51 E HN 0.351 nan 8.360 nan 0.000 0.458 52 N N 1.249 119.985 118.700 0.060 0.000 2.104 52 N HA -0.198 4.558 4.740 0.026 0.000 0.190 52 N C 1.468 176.997 175.510 0.032 0.000 1.024 52 N CA 1.530 54.606 53.050 0.043 0.000 0.853 52 N CB 0.071 38.585 38.487 0.045 0.000 1.008 52 N HN 0.068 nan 8.380 nan 0.000 0.424 53 E N -0.671 119.551 120.200 0.037 0.000 2.107 53 E HA -0.026 4.339 4.350 0.026 0.000 0.191 53 E C 2.078 178.692 176.600 0.023 0.000 0.982 53 E CA 0.595 57.011 56.400 0.027 0.000 0.809 53 E CB -0.201 29.516 29.700 0.028 0.000 0.756 53 E HN 0.108 nan 8.360 nan 0.000 0.459 54 V N 0.715 120.650 119.914 0.034 0.000 2.287 54 V HA -0.242 3.893 4.120 0.026 0.000 0.248 54 V C 2.266 178.369 176.094 0.015 0.000 1.053 54 V CA 2.108 64.425 62.300 0.029 0.000 1.027 54 V CB -1.115 30.739 31.823 0.051 0.000 0.646 54 V HN 0.459 nan 8.190 nan 0.000 0.447 55 G N -0.450 108.359 108.800 0.015 0.000 2.422 55 G HA2 -0.195 3.781 3.960 0.026 0.000 0.218 55 G HA3 -0.195 3.781 3.960 0.026 0.000 0.218 55 G C 1.666 176.563 174.900 -0.004 0.000 1.146 55 G CA 1.113 46.213 45.100 -0.001 0.000 0.769 55 G HN 0.383 nan 8.290 nan 0.000 0.547 56 V N 1.545 121.459 119.914 0.001 0.000 2.332 56 V HA -0.194 3.941 4.120 0.026 0.000 0.248 56 V C 3.315 179.405 176.094 -0.005 0.000 1.055 56 V CA 2.125 64.424 62.300 -0.002 0.000 1.038 56 V CB -0.874 30.950 31.823 0.002 0.000 0.651 56 V HN 0.489 nan 8.190 nan 0.000 0.450 57 A N -0.089 122.728 122.820 -0.005 0.000 1.877 57 A HA -0.167 4.169 4.320 0.026 0.000 0.216 57 A C 2.174 179.752 177.584 -0.011 0.000 1.186 57 A CA 1.960 53.991 52.037 -0.010 0.000 0.620 57 A CB -0.541 18.451 19.000 -0.013 0.000 0.822 57 A HN 0.498 nan 8.150 nan 0.000 0.443 58 I N -0.706 119.858 120.570 -0.011 0.000 2.163 58 I HA -0.309 3.877 4.170 0.026 0.000 0.243 58 I C 2.790 178.895 176.117 -0.020 0.000 1.085 58 I CA 1.942 63.233 61.300 -0.015 0.000 1.347 58 I CB -0.345 37.642 38.000 -0.022 0.000 1.044 58 I HN 0.425 nan 8.210 nan 0.000 0.408 59 Q N 1.176 120.964 119.800 -0.021 0.000 2.124 59 Q HA -0.266 4.089 4.340 0.026 0.000 0.202 59 Q C 1.933 177.924 176.000 -0.014 0.000 0.977 59 Q CA 1.829 57.620 55.803 -0.021 0.000 0.850 59 Q CB -0.161 28.566 28.738 -0.020 0.000 0.901 59 Q HN 0.366 nan 8.270 nan 0.000 0.429 60 E N -0.110 120.084 120.200 -0.011 0.000 2.072 60 E HA -0.140 4.225 4.350 0.026 0.000 0.191 60 E C 1.467 178.062 176.600 -0.008 0.000 0.985 60 E CA 1.271 57.666 56.400 -0.009 0.000 0.801 60 E CB 0.009 29.704 29.700 -0.008 0.000 0.750 60 E HN 0.177 nan 8.360 nan 0.000 0.452 61 K N 0.050 120.444 120.400 -0.009 0.000 2.148 61 K HA -0.038 4.297 4.320 0.026 0.000 0.204 61 K C 2.231 178.828 176.600 -0.006 0.000 1.050 61 K CA 0.719 57.002 56.287 -0.007 0.000 0.942 61 K CB -0.331 32.165 32.500 -0.007 0.000 0.724 61 K HN 0.274 nan 8.250 nan 0.000 0.446 62 L N 0.359 121.577 121.223 -0.009 0.000 2.027 62 L HA -0.095 4.261 4.340 0.026 0.000 0.206 62 L C 2.824 179.690 176.870 -0.006 0.000 1.074 62 L CA 1.156 55.991 54.840 -0.008 0.000 0.745 62 L CB -0.402 41.647 42.059 -0.016 0.000 0.898 62 L HN 0.153 nan 8.230 nan 0.000 0.433 63 R N 0.660 121.155 120.500 -0.007 0.000 2.081 63 R HA -0.175 4.180 4.340 0.026 0.000 0.235 63 R C 1.980 178.278 176.300 -0.004 0.000 1.131 63 R CA 1.566 57.663 56.100 -0.006 0.000 0.960 63 R CB -0.085 30.211 30.300 -0.006 0.000 0.856 63 R HN 0.409 nan 8.270 nan 0.000 0.436 64 E N 0.391 120.589 120.200 -0.004 0.000 2.409 64 E HA -0.142 4.223 4.350 0.026 0.000 0.198 64 E C -0.098 176.501 176.600 -0.001 0.000 1.024 64 E CA 0.403 56.802 56.400 -0.003 0.000 0.861 64 E CB 0.167 29.865 29.700 -0.003 0.000 0.788 64 E HN 0.344 nan 8.360 nan 0.000 0.521 65 Q N -1.135 118.665 119.800 -0.001 0.000 2.487 65 Q HA -0.201 4.154 4.340 0.026 0.000 0.279 65 Q C 0.888 176.890 176.000 0.002 0.000 1.228 65 Q CA 0.211 56.015 55.803 0.001 0.000 0.873 65 Q CB -1.970 26.769 28.738 0.002 0.000 1.260 65 Q HN 0.192 nan 8.270 nan 0.000 0.471 66 V N -1.239 118.676 119.914 0.001 0.000 2.548 66 V HA -0.027 4.108 4.120 0.026 0.000 0.249 66 V C 0.931 177.028 176.094 0.004 0.000 1.055 66 V CA 1.724 64.025 62.300 0.001 0.000 1.065 66 V CB 0.633 32.454 31.823 -0.002 0.000 0.681 66 V HN 0.358 nan 8.190 nan 0.000 0.462 67 V N -1.230 118.687 119.914 0.006 0.000 3.147 67 V HA 0.730 4.865 4.120 0.026 0.000 0.306 67 V C -0.305 175.797 176.094 0.013 0.000 1.209 67 V CA -0.243 62.065 62.300 0.013 0.000 1.023 67 V CB 2.120 33.954 31.823 0.018 0.000 1.059 67 V HN 0.217 nan 8.190 nan 0.000 0.435 68 K N 2.332 122.744 120.400 0.020 0.000 2.098 68 K HA 0.588 4.924 4.320 0.026 0.000 0.261 68 K C 0.649 177.266 176.600 0.028 0.000 0.987 68 K CA 0.142 56.442 56.287 0.023 0.000 0.916 68 K CB 0.826 33.342 32.500 0.027 0.000 1.039 68 K HN 0.852 nan 8.250 nan 0.000 0.455 69 R N 0.700 121.216 120.500 0.026 0.000 2.105 69 R HA -0.134 4.221 4.340 0.026 0.000 0.239 69 R C 2.384 178.725 176.300 0.069 0.000 1.135 69 R CA 2.945 59.058 56.100 0.022 0.000 0.967 69 R CB -0.711 29.600 30.300 0.019 0.000 0.861 69 R HN 0.932 nan 8.270 nan 0.000 0.442 70 E N 0.854 121.109 120.200 0.092 0.000 2.265 70 E HA -0.166 4.199 4.350 0.026 0.000 0.196 70 E C 1.644 178.303 176.600 0.098 0.000 0.996 70 E CA 1.591 58.056 56.400 0.108 0.000 0.832 70 E CB -0.547 29.196 29.700 0.072 0.000 0.756 70 E HN 0.785 nan 8.360 nan 0.000 0.491 71 E N -0.930 119.318 120.200 0.080 0.000 2.442 71 E HA 0.214 4.580 4.350 0.026 0.000 0.195 71 E C 0.366 177.033 176.600 0.113 0.000 1.030 71 E CA -0.307 56.145 56.400 0.085 0.000 0.869 71 E CB 0.178 29.913 29.700 0.059 0.000 0.857 71 E HN 0.448 nan 8.360 nan 0.000 0.505 72 L N 0.624 121.907 121.223 0.101 0.000 2.379 72 L HA 0.340 4.696 4.340 0.026 0.000 0.269 72 L C -0.560 176.402 176.870 0.152 0.000 1.084 72 L CA -0.680 54.231 54.840 0.119 0.000 0.802 72 L CB 0.827 42.915 42.059 0.048 0.000 1.175 72 L HN -0.032 nan 8.230 nan 0.000 0.448 73 F N 3.879 123.863 119.950 0.056 0.000 2.532 73 F HA 0.464 5.006 4.527 0.025 0.000 0.365 73 F C -0.611 175.211 175.800 0.036 0.000 1.112 73 F CA -0.641 57.369 58.000 0.017 0.000 1.082 73 F CB 0.656 39.628 39.000 -0.047 0.000 1.319 73 F HN 0.076 nan 8.300 nan 0.000 0.457 74 I N 6.593 127.080 120.570 -0.138 0.000 2.354 74 I HA 0.411 4.597 4.170 0.026 0.000 0.292 74 I C -0.467 175.614 176.117 -0.061 0.000 0.989 74 I CA -0.940 60.346 61.300 -0.023 0.000 1.188 74 I CB 1.252 39.200 38.000 -0.087 0.000 1.342 74 I HN 0.107 nan 8.210 nan 0.000 0.457 75 V N 5.215 125.196 119.914 0.112 0.000 2.495 75 V HA 0.650 4.786 4.120 0.026 0.000 0.298 75 V C 0.162 176.324 176.094 0.114 0.000 1.031 75 V CA -0.327 62.050 62.300 0.129 0.000 0.871 75 V CB 1.856 33.832 31.823 0.254 0.000 0.988 75 V HN 0.907 nan 8.190 nan 0.000 0.432 76 S N 3.590 119.368 115.700 0.131 0.000 2.806 76 S HA 0.785 5.270 4.470 0.026 0.000 0.306 76 S C -1.485 173.156 174.600 0.069 0.000 1.167 76 S CA -0.822 57.451 58.200 0.122 0.000 0.847 76 S CB 2.054 65.353 63.200 0.165 0.000 1.216 76 S HN 0.726 nan 8.310 nan 0.000 0.532 77 K N 1.100 121.462 120.400 -0.062 0.000 2.501 77 K HA 0.443 4.779 4.320 0.026 0.000 0.252 77 K C -1.701 174.762 176.600 -0.228 0.000 0.934 77 K CA -0.770 55.318 56.287 -0.332 0.000 0.797 77 K CB 1.946 34.174 32.500 -0.453 0.000 1.270 77 K HN 0.430 nan 8.250 nan 0.000 0.431 78 L N 3.483 124.406 121.223 -0.500 0.000 2.361 78 L HA 0.216 4.571 4.340 0.026 0.000 0.278 78 L C -0.284 176.686 176.870 0.166 0.000 1.113 78 L CA 0.013 54.754 54.840 -0.165 0.000 0.849 78 L CB 0.200 42.066 42.059 -0.321 0.000 1.155 78 L HN 0.651 nan 8.230 nan 0.000 0.452 79 W N 5.888 127.277 121.300 0.147 0.000 2.161 79 W HA 0.098 4.781 4.660 0.037 0.000 0.344 79 W C 0.814 177.391 176.519 0.096 0.000 1.262 79 W CA -0.901 56.515 57.345 0.118 0.000 1.270 79 W CB 1.351 30.857 29.460 0.075 0.000 1.126 79 W HN 0.670 nan 8.180 nan 0.000 0.598 80 C N 1.435 119.673 119.300 -1.770 0.000 2.410 80 C HA -0.207 4.269 4.460 0.026 0.000 0.281 80 C C 2.493 176.850 174.990 -1.055 0.000 1.318 80 C CA 1.884 59.850 59.018 -1.754 0.000 1.776 80 C CB -1.795 24.196 27.740 -2.915 0.000 1.942 80 C HN 0.741 nan 8.230 nan 0.000 0.508 81 T N -3.316 110.868 114.554 -0.617 0.000 3.194 81 T HA 0.021 4.386 4.350 0.026 0.000 0.251 81 T C 0.532 174.970 174.700 -0.437 0.000 1.132 81 T CA 0.670 62.564 62.100 -0.344 0.000 1.028 81 T CB -0.555 68.224 68.868 -0.147 0.000 0.976 81 T HN 0.635 nan 8.240 nan 0.000 0.535 82 Y N -0.034 120.292 120.300 0.043 0.000 2.682 82 Y HA 0.336 4.902 4.550 0.025 0.000 0.251 82 Y C 0.772 176.762 175.900 0.150 0.000 1.172 82 Y CA -1.284 56.881 58.100 0.110 0.000 1.186 82 Y CB -0.218 38.313 38.460 0.119 0.000 1.216 82 Y HN 0.461 nan 8.280 nan 0.000 0.540 83 H N 1.924 121.000 119.070 0.009 0.000 2.966 83 H HA 0.173 4.736 4.556 0.012 0.000 0.217 83 H C -0.415 174.928 175.328 0.025 0.000 1.906 83 H CA -0.121 55.929 56.048 0.003 0.000 1.351 83 H CB -0.021 29.711 29.762 -0.050 0.000 1.722 83 H HN 0.262 nan 8.280 nan 0.000 0.562 84 E N 0.796 121.089 120.200 0.154 0.000 2.292 84 E HA 0.133 4.498 4.350 0.026 0.000 0.272 84 E C 0.900 177.550 176.600 0.083 0.000 0.881 84 E CA -0.510 55.952 56.400 0.103 0.000 0.754 84 E CB 1.513 31.266 29.700 0.089 0.000 1.201 84 E HN 0.464 nan 8.360 nan 0.000 0.425 85 K N 1.945 122.381 120.400 0.060 0.000 2.077 85 K HA -0.172 4.164 4.320 0.026 0.000 0.213 85 K C 1.705 178.331 176.600 0.044 0.000 1.051 85 K CA 2.295 58.607 56.287 0.042 0.000 0.929 85 K CB -1.090 31.429 32.500 0.032 0.000 0.715 85 K HN 0.582 nan 8.250 nan 0.000 0.451 86 G N -0.613 108.218 108.800 0.051 0.000 2.920 86 G HA2 0.271 4.247 3.960 0.026 0.000 0.208 86 G HA3 0.271 4.247 3.960 0.026 0.000 0.208 86 G C 1.350 176.291 174.900 0.067 0.000 1.159 86 G CA 0.501 45.630 45.100 0.048 0.000 0.784 86 G HN 0.410 nan 8.290 nan 0.000 0.535 87 L N -0.315 120.966 121.223 0.098 0.000 2.609 87 L HA 0.151 4.507 4.340 0.026 0.000 0.230 87 L C 2.464 179.415 176.870 0.134 0.000 1.087 87 L CA -0.057 54.873 54.840 0.150 0.000 0.874 87 L CB 0.255 42.460 42.059 0.243 0.000 1.114 87 L HN -0.004 nan 8.230 nan 0.000 0.488 88 V N 0.784 120.757 119.914 0.099 0.000 2.295 88 V HA -0.312 3.823 4.120 0.026 0.000 0.246 88 V C 2.581 178.692 176.094 0.028 0.000 1.049 88 V CA 2.021 64.369 62.300 0.080 0.000 1.024 88 V CB -0.429 31.425 31.823 0.052 0.000 0.648 88 V HN 0.426 nan 8.190 nan 0.000 0.447 89 K N 0.159 120.559 120.400 0.001 0.000 2.057 89 K HA -0.144 4.191 4.320 0.026 0.000 0.207 89 K C 2.149 178.710 176.600 -0.066 0.000 1.049 89 K CA 1.643 57.904 56.287 -0.043 0.000 0.931 89 K CB -0.580 31.898 32.500 -0.037 0.000 0.714 89 K HN 0.497 nan 8.250 nan 0.000 0.440 90 G N 0.241 109.017 108.800 -0.040 0.000 2.422 90 G HA2 -0.219 3.757 3.960 0.026 0.000 0.218 90 G HA3 -0.219 3.757 3.960 0.026 0.000 0.218 90 G C 1.530 176.346 174.900 -0.139 0.000 1.140 90 G CA 0.823 45.886 45.100 -0.061 0.000 0.775 90 G HN 0.430 nan 8.290 nan 0.000 0.545 91 A N -0.035 122.671 122.820 -0.189 0.000 1.902 91 A HA -0.113 4.223 4.320 0.026 0.000 0.217 91 A C 2.579 180.006 177.584 -0.262 0.000 1.181 91 A CA 1.780 53.573 52.037 -0.407 0.000 0.623 91 A CB -1.203 17.488 19.000 -0.516 0.000 0.818 91 A HN 0.493 nan 8.150 nan 0.000 0.443 92 C N -0.580 118.606 119.300 -0.191 0.000 2.429 92 C HA -0.127 4.348 4.460 0.026 0.000 0.277 92 C C 2.793 177.603 174.990 -0.299 0.000 1.262 92 C CA 1.604 60.390 59.018 -0.387 0.000 1.733 92 C CB -1.459 25.968 27.740 -0.522 0.000 2.010 92 C HN 0.692 nan 8.230 nan 0.000 0.483 93 Q N 0.260 119.937 119.800 -0.206 0.000 2.124 93 Q HA -0.221 4.135 4.340 0.026 0.000 0.202 93 Q C 2.210 178.133 176.000 -0.129 0.000 0.977 93 Q CA 1.916 57.629 55.803 -0.150 0.000 0.850 93 Q CB -0.183 28.492 28.738 -0.105 0.000 0.901 93 Q HN 0.567 nan 8.270 nan 0.000 0.429 94 K N 0.410 120.724 120.400 -0.144 0.000 2.026 94 K HA -0.106 4.229 4.320 0.026 0.000 0.208 94 K C 1.940 178.492 176.600 -0.081 0.000 1.048 94 K CA 1.895 58.115 56.287 -0.112 0.000 0.929 94 K CB -0.659 31.741 32.500 -0.166 0.000 0.713 94 K HN 0.027 nan 8.250 nan 0.000 0.439 95 T N 1.375 115.859 114.554 -0.116 0.000 2.684 95 T HA -0.084 4.281 4.350 0.026 0.000 0.267 95 T C 1.705 176.358 174.700 -0.079 0.000 1.036 95 T CA 1.613 63.679 62.100 -0.057 0.000 1.148 95 T CB -0.234 68.603 68.868 -0.052 0.000 0.863 95 T HN 0.139 nan 8.240 nan 0.000 0.436 96 L N 0.632 121.775 121.223 -0.133 0.000 2.042 96 L HA -0.124 4.232 4.340 0.026 0.000 0.210 96 L C 2.869 179.689 176.870 -0.082 0.000 1.076 96 L CA 1.125 55.889 54.840 -0.125 0.000 0.749 96 L CB -0.547 41.425 42.059 -0.144 0.000 0.893 96 L HN 0.234 nan 8.230 nan 0.000 0.432 97 S N -0.507 115.154 115.700 -0.064 0.000 2.368 97 S HA -0.175 4.311 4.470 0.026 0.000 0.225 97 S C 1.519 176.107 174.600 -0.020 0.000 1.030 97 S CA 1.305 59.482 58.200 -0.039 0.000 0.999 97 S CB -0.268 62.914 63.200 -0.030 0.000 0.844 97 S HN 0.430 nan 8.310 nan 0.000 0.459 98 D N 1.531 121.928 120.400 -0.005 0.000 2.117 98 D HA -0.005 4.651 4.640 0.026 0.000 0.197 98 D C 1.642 177.945 176.300 0.004 0.000 0.987 98 D CA 0.798 54.809 54.000 0.018 0.000 0.829 98 D CB -0.290 40.543 40.800 0.056 0.000 0.961 98 D HN 0.313 nan 8.370 nan 0.000 0.460 99 L N -0.355 120.859 121.223 -0.015 0.000 2.552 99 L HA 0.001 4.357 4.340 0.026 0.000 0.227 99 L C 0.268 177.111 176.870 -0.045 0.000 1.146 99 L CA 0.086 54.910 54.840 -0.027 0.000 0.858 99 L CB -0.070 41.963 42.059 -0.044 0.000 0.969 99 L HN -0.074 nan 8.230 nan 0.000 0.451 100 K N 0.279 120.652 120.400 -0.046 0.000 3.167 100 K HA -0.133 4.203 4.320 0.026 0.000 0.272 100 K C -0.816 175.738 176.600 -0.077 0.000 1.137 100 K CA 0.676 56.934 56.287 -0.049 0.000 0.800 100 K CB -1.733 30.746 32.500 -0.035 0.000 1.253 100 K HN 0.215 nan 8.250 nan 0.000 0.497 101 L N -0.343 120.818 121.223 -0.104 0.000 2.319 101 L HA 0.441 4.796 4.340 0.026 0.000 0.267 101 L C 1.087 177.880 176.870 -0.128 0.000 1.011 101 L CA -0.716 54.029 54.840 -0.159 0.000 0.818 101 L CB 1.581 43.497 42.059 -0.237 0.000 1.316 101 L HN 0.154 nan 8.230 nan 0.000 0.432 102 D N -1.105 119.223 120.400 -0.121 0.000 2.398 102 D HA 0.069 4.725 4.640 0.026 0.000 0.210 102 D C -0.446 175.881 176.300 0.046 0.000 1.094 102 D CA 0.251 54.235 54.000 -0.026 0.000 0.839 102 D CB 0.186 41.003 40.800 0.028 0.000 0.963 102 D HN 0.388 nan 8.370 nan 0.000 0.506 103 Y N -1.946 118.284 120.300 -0.118 0.000 2.624 103 Y HA 0.555 5.120 4.550 0.025 0.000 0.334 103 Y C -1.746 174.054 175.900 -0.167 0.000 1.155 103 Y CA -1.612 56.398 58.100 -0.150 0.000 1.046 103 Y CB 0.835 39.209 38.460 -0.143 0.000 1.316 103 Y HN -0.243 nan 8.280 nan 0.000 0.457 104 L N 2.919 124.080 121.223 -0.104 0.000 2.325 104 L HA 0.361 4.716 4.340 0.026 0.000 0.279 104 L C 0.408 177.235 176.870 -0.071 0.000 1.054 104 L CA -0.619 54.118 54.840 -0.172 0.000 0.804 104 L CB 1.284 43.245 42.059 -0.163 0.000 1.200 104 L HN 0.833 nan 8.230 nan 0.000 0.436 105 D N 1.457 121.687 120.400 -0.283 0.000 2.183 105 D HA 0.002 4.657 4.640 0.026 0.000 0.203 105 D C -0.025 176.017 176.300 -0.431 0.000 0.969 105 D CA 1.390 55.080 54.000 -0.515 0.000 0.842 105 D CB 0.600 40.565 40.800 -1.392 0.000 0.957 105 D HN 0.089 nan 8.370 nan 0.000 0.484 106 L N -0.175 120.897 121.223 -0.252 0.000 2.526 106 L HA 0.317 4.672 4.340 0.026 0.000 0.263 106 L C -2.094 174.833 176.870 0.094 0.000 0.943 106 L CA -0.887 53.942 54.840 -0.019 0.000 0.859 106 L CB 2.131 44.269 42.059 0.132 0.000 1.313 106 L HN -0.232 nan 8.230 nan 0.000 0.406 107 Y N 5.086 125.345 120.300 -0.069 0.000 2.361 107 Y HA 0.743 5.307 4.550 0.024 0.000 0.337 107 Y C -1.452 174.415 175.900 -0.055 0.000 0.965 107 Y CA -0.999 57.057 58.100 -0.074 0.000 1.091 107 Y CB 1.504 39.903 38.460 -0.102 0.000 1.182 107 Y HN 0.575 nan 8.280 nan 0.000 0.450 108 L N 6.522 127.568 121.223 -0.296 0.000 2.334 108 L HA 0.533 4.888 4.340 0.026 0.000 0.273 108 L C -0.348 176.303 176.870 -0.365 0.000 1.013 108 L CA -1.096 53.594 54.840 -0.251 0.000 0.816 108 L CB 1.979 43.927 42.059 -0.185 0.000 1.278 108 L HN 0.525 nan 8.230 nan 0.000 0.431 109 I N 1.730 122.180 120.570 -0.199 0.000 2.494 109 I HA -0.055 4.130 4.170 0.026 0.000 0.289 109 I C 1.309 177.433 176.117 0.011 0.000 1.106 109 I CA 0.189 61.426 61.300 -0.104 0.000 1.369 109 I CB 0.443 38.457 38.000 0.024 0.000 1.410 109 I HN 0.719 nan 8.210 nan 0.000 0.523 110 H N 5.891 124.917 119.070 -0.073 0.000 2.321 110 H HA -0.068 4.503 4.556 0.025 0.000 0.300 110 H C -0.286 174.885 175.328 -0.263 0.000 1.087 110 H CA 1.254 57.249 56.048 -0.089 0.000 1.319 110 H CB 0.428 30.257 29.762 0.112 0.000 1.379 110 H HN 0.536 nan 8.280 nan 0.000 0.501 111 W N -1.377 119.964 121.300 0.068 0.000 3.033 111 W HA 0.251 4.923 4.660 0.020 0.000 0.336 111 W C -1.737 174.738 176.519 -0.074 0.000 1.173 111 W CA -2.107 55.194 57.345 -0.072 0.000 1.185 111 W CB 1.339 30.575 29.460 -0.373 0.000 1.425 111 W HN -0.131 nan 8.180 nan 0.000 0.536 112 P HA -0.085 nan 4.420 nan 0.000 0.220 112 P C 0.319 177.501 177.300 -0.197 0.000 1.148 112 P CA 0.933 63.779 63.100 -0.424 0.000 0.803 112 P CB 0.072 31.135 31.700 -1.061 0.000 0.782 113 C N 1.367 120.442 119.300 -0.376 0.000 2.576 113 C HA 0.542 5.018 4.460 0.026 0.000 0.401 113 C C 1.472 175.912 174.990 -0.917 0.000 1.314 113 C CA -0.482 58.099 59.018 -0.728 0.000 1.855 113 C CB -0.240 26.936 27.740 -0.938 0.000 2.537 113 C HN 0.197 nan 8.230 nan 0.000 0.578 114 G N 2.861 111.332 108.800 -0.548 0.000 2.377 114 G HA2 0.650 4.626 3.960 0.026 0.000 0.299 114 G HA3 0.650 4.626 3.960 0.026 0.000 0.299 114 G C -0.874 173.978 174.900 -0.080 0.000 1.150 114 G CA -0.113 44.587 45.100 -0.667 0.000 0.847 114 G HN 0.508 nan 8.290 nan 0.000 0.501 115 F N -0.008 119.739 119.950 -0.339 0.000 2.556 115 F HA 0.502 5.040 4.527 0.018 0.000 0.327 115 F C 0.690 176.412 175.800 -0.130 0.000 1.059 115 F CA -2.141 55.749 58.000 -0.183 0.000 0.953 115 F CB 1.809 40.667 39.000 -0.236 0.000 1.227 115 F HN 0.352 nan 8.300 nan 0.000 0.478 116 K N 2.873 123.351 120.400 0.129 0.000 2.491 116 K HA 0.068 4.403 4.320 0.026 0.000 0.279 116 K C -2.502 174.116 176.600 0.030 0.000 1.026 116 K CA -0.943 55.376 56.287 0.052 0.000 1.070 116 K CB 0.199 32.719 32.500 0.032 0.000 0.887 116 K HN 0.194 nan 8.250 nan 0.000 0.481 117 P HA 0.181 nan 4.420 nan 0.000 0.272 117 P C -0.354 176.939 177.300 -0.013 0.000 1.223 117 P CA -0.129 62.941 63.100 -0.048 0.000 0.784 117 P CB 1.148 32.827 31.700 -0.034 0.000 0.923 118 G N -0.485 108.302 108.800 -0.020 0.000 2.352 118 G HA2 0.033 4.008 3.960 0.026 0.000 0.283 118 G HA3 0.033 4.008 3.960 0.026 0.000 0.283 118 G C 0.339 175.259 174.900 0.033 0.000 1.308 118 G CA -0.522 44.589 45.100 0.017 0.000 0.892 118 G HN 0.113 nan 8.290 nan 0.000 0.504 119 K N -0.094 120.321 120.400 0.026 0.000 2.103 119 K HA 0.160 4.495 4.320 0.026 0.000 0.204 119 K C 1.046 177.603 176.600 -0.071 0.000 1.052 119 K CA 1.593 57.879 56.287 -0.001 0.000 0.945 119 K CB -0.361 32.128 32.500 -0.017 0.000 0.722 119 K HN 0.561 nan 8.250 nan 0.000 0.443 120 E N 0.024 120.216 120.200 -0.013 0.000 2.316 120 E HA 0.150 4.515 4.350 0.026 0.000 0.275 120 E C 0.194 176.907 176.600 0.189 0.000 1.029 120 E CA -0.398 56.007 56.400 0.009 0.000 0.871 120 E CB 0.469 30.208 29.700 0.065 0.000 1.022 120 E HN 0.103 nan 8.360 nan 0.000 0.418 121 F N 1.227 121.289 119.950 0.187 0.000 2.325 121 F HA 0.015 4.555 4.527 0.023 0.000 0.299 121 F C 0.749 176.700 175.800 0.253 0.000 1.090 121 F CA 0.545 58.682 58.000 0.228 0.000 1.392 121 F CB 0.005 38.979 39.000 -0.043 0.000 1.053 121 F HN 0.351 nan 8.300 nan 0.000 0.521 122 F N 1.601 121.809 119.950 0.431 0.000 2.550 122 F HA 0.340 4.886 4.527 0.030 0.000 0.348 122 F C -2.307 173.509 175.800 0.026 0.000 1.219 122 F CA -2.646 55.474 58.000 0.201 0.000 1.203 122 F CB 0.282 39.360 39.000 0.130 0.000 1.436 122 F HN -0.280 nan 8.300 nan 0.000 0.541 123 P HA 0.154 nan 4.420 nan 0.000 0.271 123 P C -0.636 176.648 177.300 -0.028 0.000 1.226 123 P CA 0.273 63.397 63.100 0.040 0.000 0.765 123 P CB 1.404 33.122 31.700 0.030 0.000 0.835 124 L N 2.756 123.972 121.223 -0.011 0.000 2.333 124 L HA 0.394 4.749 4.340 0.026 0.000 0.269 124 L C 0.894 177.743 176.870 -0.034 0.000 1.010 124 L CA -1.089 53.728 54.840 -0.037 0.000 0.818 124 L CB 1.567 43.611 42.059 -0.025 0.000 1.306 124 L HN 0.358 nan 8.230 nan 0.000 0.430 125 D N 0.275 120.648 120.400 -0.045 0.000 2.433 125 D HA 0.195 4.851 4.640 0.026 0.000 0.255 125 D C 0.916 177.198 176.300 -0.030 0.000 1.226 125 D CA 0.065 54.044 54.000 -0.035 0.000 1.015 125 D CB 0.541 41.317 40.800 -0.041 0.000 1.091 125 D HN 0.610 nan 8.370 nan 0.000 0.527 126 E N -0.825 119.360 120.200 -0.025 0.000 2.338 126 E HA -0.056 4.310 4.350 0.026 0.000 0.197 126 E C 1.640 178.226 176.600 -0.024 0.000 1.007 126 E CA 1.194 57.582 56.400 -0.021 0.000 0.849 126 E CB -0.616 29.074 29.700 -0.017 0.000 0.774 126 E HN 0.385 nan 8.360 nan 0.000 0.506 127 S N -1.373 114.309 115.700 -0.030 0.000 2.557 127 S HA 0.455 4.940 4.470 0.026 0.000 0.223 127 S C 1.618 176.194 174.600 -0.040 0.000 0.969 127 S CA 0.330 58.511 58.200 -0.032 0.000 0.927 127 S CB 0.701 63.882 63.200 -0.032 0.000 0.806 127 S HN 1.207 nan 8.310 nan 0.000 0.489 128 G N 2.329 111.103 108.800 -0.044 0.000 2.175 128 G HA2 -0.213 3.763 3.960 0.026 0.000 0.244 128 G HA3 -0.213 3.763 3.960 0.026 0.000 0.244 128 G C -0.251 174.606 174.900 -0.071 0.000 0.982 128 G CA -0.569 44.499 45.100 -0.053 0.000 0.641 128 G HN 0.473 nan 8.290 nan 0.000 0.527 129 N N 0.285 118.941 118.700 -0.073 0.000 2.529 129 N HA 0.379 5.134 4.740 0.026 0.000 0.278 129 N C 0.424 175.867 175.510 -0.112 0.000 1.146 129 N CA -0.145 52.850 53.050 -0.092 0.000 0.980 129 N CB 2.296 40.734 38.487 -0.081 0.000 1.124 129 N HN 0.168 nan 8.380 nan 0.000 0.458 130 V N 2.040 121.858 119.914 -0.160 0.000 2.763 130 V HA -0.020 4.116 4.120 0.026 0.000 0.306 130 V C -0.048 175.928 176.094 -0.197 0.000 1.059 130 V CA -0.150 61.992 62.300 -0.263 0.000 1.138 130 V CB 0.874 32.378 31.823 -0.531 0.000 0.940 130 V HN 0.312 nan 8.190 nan 0.000 0.489 131 V N 9.595 129.401 119.914 -0.182 0.000 2.368 131 V HA 0.289 4.424 4.120 0.026 0.000 0.266 131 V C -2.054 174.015 176.094 -0.042 0.000 1.045 131 V CA -1.384 60.861 62.300 -0.093 0.000 0.899 131 V CB 0.935 32.726 31.823 -0.054 0.000 1.006 131 V HN 0.846 nan 8.190 nan 0.000 0.470 132 P HA 0.230 nan 4.420 nan 0.000 0.274 132 P C -0.322 177.012 177.300 0.057 0.000 1.246 132 P CA -0.195 62.938 63.100 0.055 0.000 0.795 132 P CB 0.611 32.179 31.700 -0.220 0.000 1.006 133 S N -0.490 115.273 115.700 0.105 0.000 2.608 133 S HA 0.321 4.806 4.470 0.026 0.000 0.291 133 S C 0.573 175.194 174.600 0.036 0.000 1.146 133 S CA -0.469 57.762 58.200 0.052 0.000 1.043 133 S CB 0.842 64.070 63.200 0.048 0.000 1.037 133 S HN 0.470 nan 8.310 nan 0.000 0.520 134 D N 0.241 120.653 120.400 0.020 0.000 2.363 134 D HA 0.011 4.666 4.640 0.026 0.000 0.220 134 D C 0.211 176.534 176.300 0.038 0.000 0.994 134 D CA 0.241 54.249 54.000 0.013 0.000 0.890 134 D CB -0.808 39.994 40.800 0.004 0.000 0.906 134 D HN 0.465 nan 8.370 nan 0.000 0.530 135 T N 1.697 116.289 114.554 0.063 0.000 2.834 135 T HA 0.205 4.570 4.350 0.026 0.000 0.298 135 T C 0.318 175.082 174.700 0.106 0.000 0.966 135 T CA -0.598 61.551 62.100 0.082 0.000 1.141 135 T CB 0.451 69.380 68.868 0.103 0.000 0.905 135 T HN 0.391 nan 8.240 nan 0.000 0.535 136 N N 2.920 121.673 118.700 0.089 0.000 2.434 136 N HA 0.217 4.972 4.740 0.026 0.000 0.266 136 N C 1.340 176.914 175.510 0.108 0.000 1.223 136 N CA -1.103 51.999 53.050 0.086 0.000 0.972 136 N CB 0.312 38.832 38.487 0.054 0.000 1.207 136 N HN 0.629 nan 8.380 nan 0.000 0.525 137 I N -2.659 117.967 120.570 0.094 0.000 2.454 137 I HA -0.136 4.050 4.170 0.026 0.000 0.254 137 I C 1.354 177.577 176.117 0.177 0.000 1.156 137 I CA 1.098 62.480 61.300 0.137 0.000 1.433 137 I CB -0.358 37.707 38.000 0.108 0.000 1.082 137 I HN 0.372 nan 8.210 nan 0.000 0.432 138 L N 0.958 122.261 121.223 0.133 0.000 2.056 138 L HA -0.117 4.239 4.340 0.026 0.000 0.207 138 L C 2.232 179.205 176.870 0.170 0.000 1.078 138 L CA 1.234 56.167 54.840 0.155 0.000 0.749 138 L CB -0.813 41.301 42.059 0.093 0.000 0.901 138 L HN 0.238 nan 8.230 nan 0.000 0.433 139 D N -0.498 119.972 120.400 0.116 0.000 2.149 139 D HA -0.120 4.536 4.640 0.026 0.000 0.201 139 D C 2.191 178.540 176.300 0.082 0.000 0.972 139 D CA 1.407 55.460 54.000 0.089 0.000 0.835 139 D CB -0.125 40.715 40.800 0.067 0.000 0.966 139 D HN 0.230 nan 8.370 nan 0.000 0.476 140 T N 0.278 114.883 114.554 0.085 0.000 2.746 140 T HA -0.165 4.201 4.350 0.026 0.000 0.267 140 T C 1.657 176.390 174.700 0.055 0.000 1.039 140 T CA 0.652 62.763 62.100 0.019 0.000 1.142 140 T CB -0.277 68.528 68.868 -0.105 0.000 0.866 140 T HN 0.371 nan 8.240 nan 0.000 0.444 141 W N 1.902 123.189 121.300 -0.023 0.000 2.338 141 W HA -0.160 4.509 4.660 0.015 0.000 0.304 141 W C 2.554 179.078 176.519 0.008 0.000 1.212 141 W CA 1.178 58.517 57.345 -0.010 0.000 1.264 141 W CB -0.377 29.089 29.460 0.010 0.000 1.142 141 W HN 0.306 nan 8.180 nan 0.000 0.512 142 A N 0.846 123.693 122.820 0.046 0.000 1.940 142 A HA -0.136 4.200 4.320 0.026 0.000 0.219 142 A C 2.112 179.631 177.584 -0.107 0.000 1.176 142 A CA 2.629 54.642 52.037 -0.040 0.000 0.631 142 A CB -1.271 17.745 19.000 0.027 0.000 0.814 142 A HN 0.315 nan 8.150 nan 0.000 0.446 143 A N -0.905 121.865 122.820 -0.083 0.000 1.930 143 A HA -0.092 4.243 4.320 0.026 0.000 0.217 143 A C 2.169 179.668 177.584 -0.141 0.000 1.175 143 A CA 1.827 53.816 52.037 -0.080 0.000 0.627 143 A CB -0.459 18.518 19.000 -0.038 0.000 0.815 143 A HN 0.443 nan 8.150 nan 0.000 0.443 144 M N -0.284 119.162 119.600 -0.258 0.000 2.117 144 M HA -0.153 4.343 4.480 0.026 0.000 0.262 144 M C 1.877 177.952 176.300 -0.375 0.000 1.065 144 M CA 1.532 56.617 55.300 -0.357 0.000 1.114 144 M CB -1.510 30.704 32.600 -0.642 0.000 1.361 144 M HN 0.535 nan 8.290 nan 0.000 0.408 145 E N 0.088 120.028 120.200 -0.433 0.000 2.118 145 E HA -0.245 4.121 4.350 0.026 0.000 0.195 145 E C 1.928 178.509 176.600 -0.033 0.000 0.992 145 E CA 1.349 57.653 56.400 -0.160 0.000 0.804 145 E CB -0.185 29.450 29.700 -0.109 0.000 0.741 145 E HN 0.556 nan 8.360 nan 0.000 0.458 146 E N 0.877 121.033 120.200 -0.072 0.000 2.153 146 E HA -0.182 4.183 4.350 0.026 0.000 0.194 146 E C 1.996 178.562 176.600 -0.056 0.000 0.988 146 E CA 0.683 57.060 56.400 -0.039 0.000 0.811 146 E CB -0.002 29.672 29.700 -0.043 0.000 0.746 146 E HN 0.214 nan 8.360 nan 0.000 0.466 147 L N -0.113 121.057 121.223 -0.090 0.000 2.083 147 L HA -0.176 4.179 4.340 0.026 0.000 0.209 147 L C 2.419 179.216 176.870 -0.123 0.000 1.083 147 L CA 0.653 55.429 54.840 -0.106 0.000 0.752 147 L CB -0.440 41.550 42.059 -0.115 0.000 0.899 147 L HN 0.118 nan 8.230 nan 0.000 0.433 148 V N -0.224 119.600 119.914 -0.149 0.000 2.295 148 V HA -0.293 3.843 4.120 0.026 0.000 0.246 148 V C 1.967 177.979 176.094 -0.137 0.000 1.049 148 V CA 1.960 64.131 62.300 -0.215 0.000 1.024 148 V CB -0.515 31.040 31.823 -0.446 0.000 0.648 148 V HN 0.438 nan 8.190 nan 0.000 0.447 149 D N -0.315 120.062 120.400 -0.038 0.000 2.310 149 D HA -0.103 4.552 4.640 0.026 0.000 0.212 149 D C 1.951 178.232 176.300 -0.030 0.000 0.965 149 D CA 0.796 54.798 54.000 0.003 0.000 0.879 149 D CB -0.029 40.808 40.800 0.061 0.000 0.921 149 D HN 0.599 nan 8.370 nan 0.000 0.510 150 E N -0.705 119.464 120.200 -0.052 0.000 2.472 150 E HA 0.222 4.587 4.350 0.026 0.000 0.196 150 E C 1.223 177.781 176.600 -0.069 0.000 1.033 150 E CA 0.251 56.618 56.400 -0.055 0.000 0.886 150 E CB 0.669 30.336 29.700 -0.055 0.000 0.944 150 E HN 0.189 nan 8.360 nan 0.000 0.492 151 G N 1.100 109.847 108.800 -0.089 0.000 2.159 151 G HA2 -0.283 3.693 3.960 0.026 0.000 0.256 151 G HA3 -0.283 3.693 3.960 0.026 0.000 0.256 151 G C 0.791 175.639 174.900 -0.087 0.000 0.977 151 G CA 0.253 45.293 45.100 -0.101 0.000 0.652 151 G HN 0.182 nan 8.290 nan 0.000 0.531 152 L N -0.015 121.151 121.223 -0.096 0.000 2.240 152 L HA 0.391 4.746 4.340 0.026 0.000 0.211 152 L C 1.567 178.378 176.870 -0.098 0.000 1.106 152 L CA 1.942 56.722 54.840 -0.101 0.000 0.793 152 L CB 0.178 42.144 42.059 -0.155 0.000 0.927 152 L HN 0.858 nan 8.230 nan 0.000 0.446 153 V N -5.575 114.270 119.914 -0.115 0.000 2.925 153 V HA 0.474 4.609 4.120 0.026 0.000 0.311 153 V C 0.510 176.528 176.094 -0.126 0.000 1.104 153 V CA -0.869 61.370 62.300 -0.103 0.000 0.954 153 V CB 2.146 33.894 31.823 -0.124 0.000 1.022 153 V HN -0.106 nan 8.190 nan 0.000 0.427 154 K N 2.045 122.379 120.400 -0.111 0.000 2.262 154 K HA 0.564 4.900 4.320 0.026 0.000 0.200 154 K C 0.556 177.066 176.600 -0.150 0.000 1.049 154 K CA 1.301 57.492 56.287 -0.161 0.000 0.979 154 K CB 0.896 33.302 32.500 -0.156 0.000 0.773 154 K HN 1.121 nan 8.250 nan 0.000 0.474 155 A N 1.263 124.019 122.820 -0.107 0.000 2.572 155 A HA 0.687 5.022 4.320 0.026 0.000 0.295 155 A C -0.823 176.743 177.584 -0.030 0.000 1.072 155 A CA -0.896 51.105 52.037 -0.061 0.000 0.691 155 A CB 1.240 20.260 19.000 0.032 0.000 1.291 155 A HN 0.171 nan 8.150 nan 0.000 0.404 156 I N -1.048 119.518 120.570 -0.007 0.000 2.740 156 I HA 1.003 5.189 4.170 0.026 0.000 0.303 156 I C 0.165 176.407 176.117 0.209 0.000 1.044 156 I CA -0.801 60.511 61.300 0.020 0.000 1.064 156 I CB 2.288 40.147 38.000 -0.236 0.000 1.249 156 I HN 0.946 nan 8.210 nan 0.000 0.433 157 G N 3.706 112.634 108.800 0.214 0.000 2.634 157 G HA2 0.697 4.672 3.960 0.026 0.000 0.309 157 G HA3 0.697 4.672 3.960 0.026 0.000 0.309 157 G C -1.328 173.591 174.900 0.032 0.000 1.299 157 G CA -0.792 44.415 45.100 0.179 0.000 0.798 157 G HN 0.992 nan 8.290 nan 0.000 0.490 158 I N -2.815 117.627 120.570 -0.214 0.000 3.042 158 I HA 0.905 5.091 4.170 0.026 0.000 0.310 158 I C -0.879 175.049 176.117 -0.316 0.000 1.117 158 I CA -1.097 59.878 61.300 -0.542 0.000 1.003 158 I CB 2.279 39.484 38.000 -1.325 0.000 1.228 158 I HN 0.650 nan 8.210 nan 0.000 0.443 159 S N 2.106 117.677 115.700 -0.215 0.000 2.546 159 S HA 0.410 4.895 4.470 0.026 0.000 0.272 159 S C -0.370 174.247 174.600 0.029 0.000 1.140 159 S CA -0.511 57.649 58.200 -0.067 0.000 0.920 159 S CB 0.852 63.975 63.200 -0.129 0.000 1.083 159 S HN 0.937 nan 8.310 nan 0.000 0.476 160 N N 1.294 119.995 118.700 0.002 0.000 2.741 160 N HA -0.154 4.601 4.740 0.026 0.000 0.250 160 N C -1.125 174.463 175.510 0.130 0.000 1.115 160 N CA 0.886 53.919 53.050 -0.029 0.000 0.724 160 N CB -1.422 36.687 38.487 -0.631 0.000 1.090 160 N HN 0.441 nan 8.380 nan 0.000 0.558 161 F N 1.850 121.755 119.950 -0.076 0.000 2.404 161 F HA 0.251 4.792 4.527 0.023 0.000 0.345 161 F C 1.457 177.259 175.800 0.004 0.000 1.110 161 F CA -1.252 56.712 58.000 -0.060 0.000 1.130 161 F CB 0.635 39.596 39.000 -0.065 0.000 1.129 161 F HN 0.087 nan 8.300 nan 0.000 0.500 162 N N 1.572 120.323 118.700 0.085 0.000 2.364 162 N HA 0.001 4.756 4.740 0.026 0.000 0.264 162 N C 1.321 176.874 175.510 0.073 0.000 1.263 162 N CA -0.073 53.033 53.050 0.093 0.000 0.959 162 N CB -0.153 38.347 38.487 0.021 0.000 1.204 162 N HN 0.709 nan 8.380 nan 0.000 0.550 163 H N -0.307 118.696 119.070 -0.111 0.000 2.319 163 H HA -0.082 4.491 4.556 0.028 0.000 0.297 163 H C 1.384 176.526 175.328 -0.311 0.000 1.097 163 H CA 1.764 57.643 56.048 -0.282 0.000 1.285 163 H CB 0.056 29.396 29.762 -0.704 0.000 1.368 163 H HN 0.483 nan 8.280 nan 0.000 0.495 164 L N 0.424 121.318 121.223 -0.549 0.000 2.141 164 L HA -0.174 4.182 4.340 0.026 0.000 0.209 164 L C 2.833 179.546 176.870 -0.261 0.000 1.094 164 L CA 1.093 55.635 54.840 -0.498 0.000 0.763 164 L CB -0.364 41.489 42.059 -0.344 0.000 0.908 164 L HN 0.404 nan 8.230 nan 0.000 0.437 165 Q N -0.663 119.042 119.800 -0.159 0.000 2.123 165 Q HA -0.130 4.225 4.340 0.026 0.000 0.199 165 Q C 2.372 178.438 176.000 0.110 0.000 0.966 165 Q CA 1.134 56.899 55.803 -0.064 0.000 0.845 165 Q CB -0.051 28.571 28.738 -0.193 0.000 0.907 165 Q HN 0.332 nan 8.270 nan 0.000 0.439 166 V N 1.299 121.298 119.914 0.141 0.000 2.287 166 V HA -0.299 3.836 4.120 0.026 0.000 0.248 166 V C 2.176 178.321 176.094 0.086 0.000 1.053 166 V CA 2.205 64.594 62.300 0.148 0.000 1.027 166 V CB -0.604 31.386 31.823 0.278 0.000 0.646 166 V HN 0.421 nan 8.190 nan 0.000 0.447 167 E N -0.501 119.725 120.200 0.043 0.000 2.085 167 E HA -0.253 4.113 4.350 0.026 0.000 0.194 167 E C 2.322 178.900 176.600 -0.036 0.000 0.994 167 E CA 1.466 57.876 56.400 0.016 0.000 0.801 167 E CB -0.077 29.507 29.700 -0.193 0.000 0.743 167 E HN 0.369 nan 8.360 nan 0.000 0.453 168 M N 0.559 120.121 119.600 -0.065 0.000 2.080 168 M HA -0.186 4.309 4.480 0.026 0.000 0.260 168 M C 2.307 178.571 176.300 -0.060 0.000 1.068 168 M CA 1.134 56.401 55.300 -0.055 0.000 1.109 168 M CB -0.754 31.815 32.600 -0.052 0.000 1.342 168 M HN 0.257 nan 8.290 nan 0.000 0.405 169 I N 0.218 120.732 120.570 -0.094 0.000 2.142 169 I HA -0.284 3.902 4.170 0.026 0.000 0.240 169 I C 2.476 178.469 176.117 -0.206 0.000 1.078 169 I CA 1.413 62.568 61.300 -0.242 0.000 1.343 169 I CB -1.338 36.365 38.000 -0.494 0.000 1.046 169 I HN 0.303 nan 8.210 nan 0.000 0.405 170 L N 0.635 121.777 121.223 -0.134 0.000 2.131 170 L HA -0.198 4.157 4.340 0.026 0.000 0.210 170 L C 1.523 178.368 176.870 -0.042 0.000 1.092 170 L CA 1.128 55.920 54.840 -0.081 0.000 0.759 170 L CB -0.607 41.436 42.059 -0.026 0.000 0.903 170 L HN 0.317 nan 8.230 nan 0.000 0.435 171 N N -0.056 118.624 118.700 -0.033 0.000 2.322 171 N HA -0.004 4.752 4.740 0.026 0.000 0.194 171 N C 0.385 175.886 175.510 -0.016 0.000 1.126 171 N CA 0.188 53.228 53.050 -0.018 0.000 0.845 171 N CB 0.067 38.545 38.487 -0.014 0.000 0.976 171 N HN 0.246 nan 8.380 nan 0.000 0.475 172 K N 2.334 122.720 120.400 -0.023 0.000 2.472 172 K HA 0.058 4.393 4.320 0.026 0.000 0.280 172 K C -2.406 174.202 176.600 0.014 0.000 1.028 172 K CA -1.087 55.201 56.287 0.002 0.000 1.045 172 K CB 0.435 32.947 32.500 0.021 0.000 0.902 172 K HN -0.111 nan 8.250 nan 0.000 0.478 173 P HA 0.017 nan 4.420 nan 0.000 0.264 173 P C 0.072 177.383 177.300 0.020 0.000 1.193 173 P CA 0.638 63.746 63.100 0.014 0.000 0.763 173 P CB 0.734 32.441 31.700 0.012 0.000 0.810 174 G N 2.151 110.957 108.800 0.009 0.000 2.153 174 G HA2 -0.280 3.695 3.960 0.026 0.000 0.252 174 G HA3 -0.280 3.695 3.960 0.026 0.000 0.252 174 G C 0.014 174.918 174.900 0.007 0.000 0.994 174 G CA -0.313 44.788 45.100 0.002 0.000 0.698 174 G HN 0.606 nan 8.290 nan 0.000 0.521 175 L N 0.159 121.398 121.223 0.027 0.000 2.640 175 L HA 0.347 4.702 4.340 0.026 0.000 0.280 175 L C 1.483 178.351 176.870 -0.005 0.000 1.229 175 L CA 1.871 56.748 54.840 0.062 0.000 0.919 175 L CB 0.529 42.618 42.059 0.050 0.000 1.168 175 L HN 0.312 nan 8.230 nan 0.000 0.496 176 K N 3.537 123.910 120.400 -0.045 0.000 2.240 176 K HA 0.104 4.439 4.320 0.026 0.000 0.202 176 K C -0.601 175.713 176.600 -0.476 0.000 1.053 176 K CA 0.262 56.346 56.287 -0.339 0.000 0.973 176 K CB 0.285 32.480 32.500 -0.509 0.000 0.924 176 K HN 0.564 nan 8.250 nan 0.000 0.477 177 Y N 1.716 122.124 120.300 0.180 0.000 2.350 177 Y HA 0.348 4.913 4.550 0.024 0.000 0.338 177 Y C -0.564 175.545 175.900 0.348 0.000 0.961 177 Y CA -1.167 57.050 58.100 0.195 0.000 1.100 177 Y CB 1.527 40.056 38.460 0.114 0.000 1.179 177 Y HN -0.213 nan 8.280 nan 0.000 0.454 178 K N 4.616 125.221 120.400 0.340 0.000 2.319 178 K HA 0.201 4.537 4.320 0.026 0.000 0.265 178 K C -2.432 174.338 176.600 0.283 0.000 1.000 178 K CA -1.582 54.826 56.287 0.202 0.000 0.943 178 K CB 0.140 32.688 32.500 0.080 0.000 0.950 178 K HN 0.328 nan 8.250 nan 0.000 0.485 179 P HA -0.057 nan 4.420 nan 0.000 0.268 179 P C -0.476 176.865 177.300 0.068 0.000 1.204 179 P CA 0.252 63.394 63.100 0.069 0.000 0.768 179 P CB 1.010 32.522 31.700 -0.313 0.000 0.842 180 A N 3.557 126.445 122.820 0.113 0.000 1.975 180 A HA 0.173 4.508 4.320 0.026 0.000 0.215 180 A C 0.780 178.379 177.584 0.024 0.000 1.170 180 A CA 1.156 53.232 52.037 0.065 0.000 0.656 180 A CB 0.040 19.092 19.000 0.087 0.000 0.821 180 A HN 0.437 nan 8.150 nan 0.000 0.449 181 V N 0.154 120.077 119.914 0.016 0.000 2.971 181 V HA 0.380 4.516 4.120 0.026 0.000 0.309 181 V C -1.497 174.569 176.094 -0.048 0.000 1.130 181 V CA -0.982 61.316 62.300 -0.005 0.000 0.964 181 V CB 2.048 33.888 31.823 0.028 0.000 1.029 181 V HN 0.383 nan 8.190 nan 0.000 0.427 182 N N 2.858 121.531 118.700 -0.045 0.000 2.443 182 N HA 0.307 5.063 4.740 0.026 0.000 0.269 182 N C -0.788 174.719 175.510 -0.005 0.000 0.985 182 N CA -0.360 52.657 53.050 -0.055 0.000 0.921 182 N CB 1.853 40.322 38.487 -0.031 0.000 1.195 182 N HN 0.805 nan 8.380 nan 0.000 0.492 183 Q N 4.682 124.489 119.800 0.013 0.000 2.331 183 Q HA 0.503 4.858 4.340 0.026 0.000 0.257 183 Q C -0.626 175.445 176.000 0.118 0.000 0.957 183 Q CA -0.545 55.310 55.803 0.087 0.000 0.923 183 Q CB 0.515 29.323 28.738 0.117 0.000 1.212 183 Q HN 0.734 nan 8.270 nan 0.000 0.443 184 I N -0.293 120.282 120.570 0.009 0.000 2.969 184 I HA 0.536 4.721 4.170 0.026 0.000 0.307 184 I C -0.724 174.932 176.117 -0.768 0.000 1.149 184 I CA -1.241 59.921 61.300 -0.231 0.000 1.008 184 I CB 2.088 40.023 38.000 -0.109 0.000 1.232 184 I HN 0.534 nan 8.210 nan 0.000 0.435 185 E N 2.552 122.006 120.200 -1.244 0.000 2.376 185 E HA 0.287 4.652 4.350 0.026 0.000 0.266 185 E C -1.471 174.835 176.600 -0.490 0.000 1.009 185 E CA -0.116 55.641 56.400 -1.073 0.000 0.902 185 E CB 0.977 30.301 29.700 -0.626 0.000 0.972 185 E HN 0.734 nan 8.360 nan 0.000 0.439 186 C N 5.499 124.605 119.300 -0.323 0.000 2.931 186 C HA 0.593 5.069 4.460 0.026 0.000 0.370 186 C C -1.786 173.129 174.990 -0.125 0.000 1.071 186 C CA -0.363 58.484 59.018 -0.285 0.000 1.266 186 C CB 0.134 27.758 27.740 -0.193 0.000 1.691 186 C HN 1.065 nan 8.230 nan 0.000 0.511 187 H N 2.322 121.455 119.070 0.105 0.000 2.887 187 H HA 0.476 5.047 4.556 0.026 0.000 0.290 187 H C -2.987 172.500 175.328 0.267 0.000 1.429 187 H CA -1.181 54.982 56.048 0.192 0.000 1.137 187 H CB -0.076 29.767 29.762 0.134 0.000 1.824 187 H HN 0.087 nan 8.280 nan 0.000 0.520 188 P HA -0.119 nan 4.420 nan 0.000 0.221 188 P C 0.333 177.891 177.300 0.429 0.000 1.145 188 P CA 1.382 64.648 63.100 0.277 0.000 0.795 188 P CB -0.004 31.699 31.700 0.004 0.000 0.775 189 Y N -1.933 118.707 120.300 0.566 0.000 2.511 189 Y HA 0.329 4.894 4.550 0.025 0.000 0.279 189 Y C 1.034 177.169 175.900 0.391 0.000 1.157 189 Y CA -0.522 57.881 58.100 0.505 0.000 1.300 189 Y CB -0.263 38.568 38.460 0.617 0.000 1.052 189 Y HN -0.126 nan 8.280 nan 0.000 0.529 190 L N 0.421 121.790 121.223 0.243 0.000 2.457 190 L HA 0.275 4.631 4.340 0.026 0.000 0.259 190 L C 0.907 177.705 176.870 -0.119 0.000 1.377 190 L CA 0.067 54.879 54.840 -0.045 0.000 0.887 190 L CB 0.285 42.176 42.059 -0.280 0.000 1.085 190 L HN 0.068 nan 8.230 nan 0.000 0.509 191 T N -2.110 112.456 114.554 0.021 0.000 3.067 191 T HA 0.014 4.379 4.350 0.026 0.000 0.261 191 T C 0.693 175.363 174.700 -0.051 0.000 1.110 191 T CA 0.517 62.632 62.100 0.025 0.000 1.113 191 T CB -0.117 68.816 68.868 0.108 0.000 0.917 191 T HN 0.539 nan 8.240 nan 0.000 0.499 192 Q N -0.018 119.747 119.800 -0.059 0.000 2.494 192 Q HA -0.219 4.136 4.340 0.026 0.000 0.272 192 Q C 0.560 176.502 176.000 -0.097 0.000 1.145 192 Q CA 1.003 56.762 55.803 -0.074 0.000 0.943 192 Q CB -1.845 26.839 28.738 -0.090 0.000 1.338 192 Q HN 0.672 nan 8.270 nan 0.000 0.492 193 E N 0.688 120.824 120.200 -0.107 0.000 2.077 193 E HA -0.135 4.230 4.350 0.026 0.000 0.193 193 E C 1.780 178.255 176.600 -0.208 0.000 0.989 193 E CA 1.529 57.851 56.400 -0.131 0.000 0.800 193 E CB 0.078 29.710 29.700 -0.114 0.000 0.746 193 E HN 0.398 nan 8.360 nan 0.000 0.452 194 K N -0.011 120.176 120.400 -0.355 0.000 2.002 194 K HA -0.138 4.197 4.320 0.026 0.000 0.209 194 K C 2.136 178.443 176.600 -0.489 0.000 1.048 194 K CA 1.052 56.906 56.287 -0.722 0.000 0.930 194 K CB -0.302 31.265 32.500 -1.556 0.000 0.714 194 K HN 0.074 nan 8.250 nan 0.000 0.438 195 L N 1.659 122.776 121.223 -0.176 0.000 2.093 195 L HA -0.085 4.270 4.340 0.026 0.000 0.208 195 L C 1.971 178.916 176.870 0.125 0.000 1.085 195 L CA 1.367 56.325 54.840 0.195 0.000 0.755 195 L CB -0.231 41.981 42.059 0.255 0.000 0.904 195 L HN 0.138 nan 8.230 nan 0.000 0.435 196 I N -0.825 119.747 120.570 0.004 0.000 2.226 196 I HA -0.299 3.887 4.170 0.026 0.000 0.245 196 I C 2.502 178.608 176.117 -0.019 0.000 1.100 196 I CA 1.368 62.657 61.300 -0.019 0.000 1.374 196 I CB -0.256 37.700 38.000 -0.072 0.000 1.057 196 I HN 0.381 nan 8.210 nan 0.000 0.413 197 Q N 0.524 120.300 119.800 -0.040 0.000 2.084 197 Q HA -0.273 4.083 4.340 0.026 0.000 0.202 197 Q C 2.116 178.126 176.000 0.017 0.000 0.978 197 Q CA 1.850 57.632 55.803 -0.036 0.000 0.844 197 Q CB -0.606 28.094 28.738 -0.064 0.000 0.898 197 Q HN 0.547 nan 8.270 nan 0.000 0.426 198 Y N -0.245 120.040 120.300 -0.024 0.000 2.097 198 Y HA -0.292 4.273 4.550 0.025 0.000 0.282 198 Y C 2.236 178.168 175.900 0.053 0.000 1.152 198 Y CA 1.911 60.041 58.100 0.051 0.000 1.136 198 Y CB -0.765 37.788 38.460 0.154 0.000 0.975 198 Y HN 0.285 nan 8.280 nan 0.000 0.498 199 C N 0.518 119.810 119.300 -0.013 0.000 2.429 199 C HA -0.203 4.273 4.460 0.026 0.000 0.277 199 C C 2.638 177.539 174.990 -0.148 0.000 1.262 199 C CA 1.438 60.390 59.018 -0.110 0.000 1.733 199 C CB -1.191 26.557 27.740 0.014 0.000 2.010 199 C HN 0.637 nan 8.230 nan 0.000 0.483 200 Q N 0.960 120.701 119.800 -0.098 0.000 2.119 200 Q HA -0.161 4.194 4.340 0.026 0.000 0.201 200 Q C 2.387 178.319 176.000 -0.112 0.000 0.972 200 Q CA 1.896 57.643 55.803 -0.092 0.000 0.847 200 Q CB -0.336 28.359 28.738 -0.073 0.000 0.903 200 Q HN 0.852 nan 8.270 nan 0.000 0.433 201 S N 0.471 116.090 115.700 -0.134 0.000 2.442 201 S HA -0.089 4.396 4.470 0.026 0.000 0.236 201 S C 1.548 176.050 174.600 -0.164 0.000 1.007 201 S CA 0.831 58.953 58.200 -0.131 0.000 0.965 201 S CB 0.060 63.194 63.200 -0.109 0.000 0.773 201 S HN 0.114 nan 8.310 nan 0.000 0.504 202 K N 0.636 120.893 120.400 -0.238 0.000 2.374 202 K HA 0.296 4.631 4.320 0.026 0.000 0.196 202 K C 1.310 177.830 176.600 -0.133 0.000 1.023 202 K CA 0.547 56.704 56.287 -0.216 0.000 1.103 202 K CB -0.142 32.152 32.500 -0.343 0.000 0.848 202 K HN 0.580 nan 8.250 nan 0.000 0.528 203 G N 1.949 110.684 108.800 -0.108 0.000 2.143 203 G HA2 -0.257 3.719 3.960 0.026 0.000 0.248 203 G HA3 -0.257 3.719 3.960 0.026 0.000 0.248 203 G C 0.100 174.963 174.900 -0.062 0.000 0.991 203 G CA -0.054 45.004 45.100 -0.071 0.000 0.689 203 G HN 0.299 nan 8.290 nan 0.000 0.522 204 I N 1.002 121.524 120.570 -0.080 0.000 2.342 204 I HA 0.336 4.521 4.170 0.026 0.000 0.291 204 I C 0.885 176.970 176.117 -0.054 0.000 1.010 204 I CA -0.921 60.341 61.300 -0.064 0.000 1.308 204 I CB 1.534 39.487 38.000 -0.079 0.000 1.400 204 I HN -0.125 nan 8.210 nan 0.000 0.488 205 V N 7.633 127.523 119.914 -0.040 0.000 2.583 205 V HA 0.136 4.271 4.120 0.026 0.000 0.287 205 V C 0.287 176.362 176.094 -0.032 0.000 1.051 205 V CA -0.411 61.864 62.300 -0.041 0.000 1.010 205 V CB 1.545 33.343 31.823 -0.042 0.000 0.988 205 V HN 0.373 nan 8.190 nan 0.000 0.478 206 V N 4.397 124.289 119.914 -0.036 0.000 2.427 206 V HA 0.354 4.489 4.120 0.026 0.000 0.286 206 V C 0.374 176.458 176.094 -0.016 0.000 1.034 206 V CA -0.308 61.976 62.300 -0.027 0.000 0.893 206 V CB 1.837 33.636 31.823 -0.039 0.000 0.982 206 V HN 0.964 nan 8.190 nan 0.000 0.452 207 T N 4.457 119.021 114.554 0.016 0.000 2.767 207 T HA 0.590 4.955 4.350 0.026 0.000 0.284 207 T C 0.151 174.880 174.700 0.048 0.000 0.973 207 T CA -0.224 61.909 62.100 0.055 0.000 0.996 207 T CB 1.383 70.321 68.868 0.118 0.000 0.927 207 T HN 0.872 nan 8.240 nan 0.000 0.456 208 A N 3.957 126.797 122.820 0.035 0.000 2.269 208 A HA 0.601 4.937 4.320 0.026 0.000 0.302 208 A C -0.325 177.341 177.584 0.137 0.000 1.266 208 A CA -0.660 51.385 52.037 0.013 0.000 0.894 208 A CB -0.307 18.680 19.000 -0.022 0.000 1.147 208 A HN 0.816 nan 8.150 nan 0.000 0.537 209 Y N 1.067 121.427 120.300 0.100 0.000 2.458 209 Y HA 0.565 5.130 4.550 0.025 0.000 0.322 209 Y C 0.581 176.602 175.900 0.202 0.000 1.259 209 Y CA -1.425 56.765 58.100 0.150 0.000 1.302 209 Y CB 0.356 38.910 38.460 0.158 0.000 1.314 209 Y HN 0.765 nan 8.280 nan 0.000 0.509 210 S N 1.321 117.365 115.700 0.575 0.000 3.559 210 S HA -0.130 4.355 4.470 0.026 0.000 0.369 210 S C -1.766 173.038 174.600 0.340 0.000 0.987 210 S CA 0.681 59.150 58.200 0.448 0.000 1.187 210 S CB -1.347 62.186 63.200 0.556 0.000 0.914 210 S HN 0.854 nan 8.310 nan 0.000 0.480 211 P HA -0.000 nan 4.420 nan 0.000 0.226 211 P C 0.889 178.292 177.300 0.173 0.000 1.153 211 P CA 0.731 63.967 63.100 0.227 0.000 0.777 211 P CB -0.014 31.785 31.700 0.166 0.000 0.794 212 L N -1.683 119.613 121.223 0.121 0.000 2.628 212 L HA 0.378 4.734 4.340 0.026 0.000 0.229 212 L C 1.447 178.325 176.870 0.013 0.000 1.137 212 L CA 0.466 55.340 54.840 0.057 0.000 0.909 212 L CB -0.802 41.289 42.059 0.052 0.000 1.137 212 L HN 0.052 nan 8.230 nan 0.000 0.470 213 G N -0.145 108.648 108.800 -0.012 0.000 2.143 213 G HA2 -0.343 3.633 3.960 0.026 0.000 0.249 213 G HA3 -0.343 3.633 3.960 0.026 0.000 0.249 213 G C 0.534 175.475 174.900 0.069 0.000 0.981 213 G CA 0.348 45.420 45.100 -0.046 0.000 0.665 213 G HN 0.327 nan 8.290 nan 0.000 0.528 214 S N -0.220 115.524 115.700 0.073 0.000 3.524 214 S HA -0.154 4.332 4.470 0.026 0.000 0.377 214 S C 0.132 174.700 174.600 -0.052 0.000 0.949 214 S CA 1.143 59.354 58.200 0.017 0.000 1.264 214 S CB -0.327 62.929 63.200 0.094 0.000 0.918 214 S HN 0.670 nan 8.310 nan 0.000 0.517 215 P HA -0.095 nan 4.420 nan 0.000 0.221 215 P C 0.814 178.043 177.300 -0.119 0.000 1.145 215 P CA 1.527 64.605 63.100 -0.038 0.000 0.795 215 P CB -0.156 31.531 31.700 -0.021 0.000 0.775 216 D N -0.408 119.871 120.400 -0.201 0.000 2.328 216 D HA -0.046 4.609 4.640 0.026 0.000 0.221 216 D C 0.717 176.746 176.300 -0.452 0.000 1.072 216 D CA -0.282 53.549 54.000 -0.282 0.000 0.850 216 D CB -0.694 39.937 40.800 -0.282 0.000 0.922 216 D HN 0.244 nan 8.370 nan 0.000 0.516 217 R N 0.994 121.180 120.500 -0.524 0.000 2.583 217 R HA 0.074 4.430 4.340 0.026 0.000 0.274 217 R C -1.675 174.170 176.300 -0.759 0.000 0.998 217 R CA -0.709 54.886 56.100 -0.843 0.000 1.081 217 R CB -0.295 29.457 30.300 -0.913 0.000 0.940 217 R HN -0.125 nan 8.270 nan 0.000 0.413 218 P HA -0.099 nan 4.420 nan 0.000 0.226 218 P C 0.189 177.447 177.300 -0.071 0.000 1.153 218 P CA 0.999 63.937 63.100 -0.271 0.000 0.777 218 P CB -0.110 31.554 31.700 -0.060 0.000 0.794 219 W N -1.053 120.293 121.300 0.077 0.000 3.223 219 W HA 0.688 5.364 4.660 0.027 0.000 0.389 219 W C 0.076 176.650 176.519 0.092 0.000 1.118 219 W CA -1.008 56.385 57.345 0.080 0.000 1.902 219 W CB -1.201 28.314 29.460 0.093 0.000 1.094 219 W HN -0.149 nan 8.180 nan 0.000 0.666 220 A N 2.529 125.354 122.820 0.009 0.000 2.531 220 A HA 0.333 4.668 4.320 0.026 0.000 0.236 220 A C 0.441 178.109 177.584 0.139 0.000 1.062 220 A CA 0.063 52.152 52.037 0.087 0.000 0.760 220 A CB 0.319 19.316 19.000 -0.005 0.000 0.995 220 A HN 0.287 nan 8.150 nan 0.000 0.501 221 K N 2.901 123.405 120.400 0.174 0.000 2.259 221 K HA 0.354 4.690 4.320 0.026 0.000 0.252 221 K C -2.100 174.558 176.600 0.096 0.000 0.936 221 K CA -1.836 54.530 56.287 0.132 0.000 0.810 221 K CB 1.644 34.235 32.500 0.152 0.000 1.143 221 K HN 0.374 nan 8.250 nan 0.000 0.427 222 P HA -0.250 nan 4.420 nan 0.000 0.217 222 P C 1.162 178.479 177.300 0.028 0.000 1.151 222 P CA 1.705 64.827 63.100 0.037 0.000 0.849 222 P CB 0.191 31.906 31.700 0.025 0.000 0.787 223 E N 0.125 120.346 120.200 0.034 0.000 2.427 223 E HA -0.074 4.291 4.350 0.026 0.000 0.196 223 E C 0.765 177.355 176.600 -0.017 0.000 1.028 223 E CA 0.514 56.919 56.400 0.008 0.000 0.864 223 E CB -0.884 28.826 29.700 0.017 0.000 0.813 223 E HN 0.336 nan 8.360 nan 0.000 0.514 224 D N 1.118 121.537 120.400 0.032 0.000 2.382 224 D HA 0.204 4.860 4.640 0.026 0.000 0.240 224 D C -2.019 174.150 176.300 -0.219 0.000 1.146 224 D CA -1.699 52.308 54.000 0.011 0.000 0.897 224 D CB 1.001 41.993 40.800 0.320 0.000 1.197 224 D HN 0.161 nan 8.370 nan 0.000 0.432 225 P HA 0.062 nan 4.420 nan 0.000 0.269 225 P C -0.678 176.464 177.300 -0.262 0.000 1.215 225 P CA -0.323 62.416 63.100 -0.601 0.000 0.780 225 P CB 0.623 31.621 31.700 -1.170 0.000 0.898 226 S N 1.511 117.196 115.700 -0.025 0.000 2.733 226 S HA 0.276 4.762 4.470 0.026 0.000 0.307 226 S C 1.122 175.779 174.600 0.094 0.000 1.127 226 S CA -0.707 57.532 58.200 0.065 0.000 1.097 226 S CB -0.301 62.908 63.200 0.015 0.000 1.003 226 S HN 0.288 nan 8.310 nan 0.000 0.477 227 L N 4.354 125.597 121.223 0.034 0.000 2.012 227 L HA -0.118 4.237 4.340 0.026 0.000 0.210 227 L C 2.125 178.957 176.870 -0.063 0.000 1.073 227 L CA 1.540 56.292 54.840 -0.147 0.000 0.748 227 L CB -0.368 41.533 42.059 -0.262 0.000 0.891 227 L HN 0.651 nan 8.230 nan 0.000 0.431 228 L N -0.736 120.471 121.223 -0.026 0.000 2.275 228 L HA -0.175 4.181 4.340 0.026 0.000 0.215 228 L C 1.889 178.750 176.870 -0.014 0.000 1.119 228 L CA 1.061 55.891 54.840 -0.016 0.000 0.790 228 L CB -0.252 41.804 42.059 -0.005 0.000 0.919 228 L HN 0.305 nan 8.230 nan 0.000 0.443 229 E N -1.282 118.911 120.200 -0.011 0.000 2.481 229 E HA -0.021 4.345 4.350 0.026 0.000 0.198 229 E C 0.091 176.678 176.600 -0.021 0.000 1.027 229 E CA -0.275 56.116 56.400 -0.015 0.000 0.900 229 E CB 0.272 29.963 29.700 -0.014 0.000 0.993 229 E HN 0.207 nan 8.360 nan 0.000 0.482 230 D N 2.133 122.521 120.400 -0.020 0.000 2.358 230 D HA -0.011 4.644 4.640 0.026 0.000 0.258 230 D C -1.391 174.876 176.300 -0.055 0.000 1.223 230 D CA -1.941 52.037 54.000 -0.037 0.000 0.886 230 D CB 1.272 42.057 40.800 -0.025 0.000 1.120 230 D HN -0.035 nan 8.370 nan 0.000 0.482 231 P HA -0.099 nan 4.420 nan 0.000 0.222 231 P C 1.022 178.297 177.300 -0.041 0.000 1.147 231 P CA 0.746 63.819 63.100 -0.045 0.000 0.790 231 P CB 0.421 32.094 31.700 -0.045 0.000 0.780 232 R N -0.352 120.100 120.500 -0.079 0.000 2.090 232 R HA 0.047 4.403 4.340 0.026 0.000 0.228 232 R C 2.536 178.861 176.300 0.042 0.000 1.110 232 R CA 1.037 57.114 56.100 -0.039 0.000 0.973 232 R CB -0.669 29.529 30.300 -0.170 0.000 0.869 232 R HN 0.252 nan 8.270 nan 0.000 0.440 233 I N 1.005 121.584 120.570 0.015 0.000 2.353 233 I HA -0.197 3.989 4.170 0.026 0.000 0.248 233 I C 1.886 178.020 176.117 0.029 0.000 1.119 233 I CA 1.184 62.514 61.300 0.050 0.000 1.417 233 I CB -0.251 37.757 38.000 0.014 0.000 1.078 233 I HN 0.084 nan 8.210 nan 0.000 0.421 234 K N 1.416 121.819 120.400 0.006 0.000 2.103 234 K HA -0.159 4.177 4.320 0.026 0.000 0.207 234 K C 2.285 178.892 176.600 0.012 0.000 1.048 234 K CA 1.598 57.887 56.287 0.003 0.000 0.930 234 K CB -0.306 32.188 32.500 -0.009 0.000 0.716 234 K HN 0.320 nan 8.250 nan 0.000 0.444 235 A N 1.491 124.321 122.820 0.017 0.000 1.898 235 A HA -0.122 4.213 4.320 0.026 0.000 0.216 235 A C 2.138 179.743 177.584 0.036 0.000 1.181 235 A CA 1.181 53.229 52.037 0.019 0.000 0.620 235 A CB -0.522 18.490 19.000 0.019 0.000 0.819 235 A HN 0.165 nan 8.150 nan 0.000 0.442 236 I N -0.212 120.399 120.570 0.068 0.000 2.226 236 I HA -0.281 3.904 4.170 0.026 0.000 0.245 236 I C 2.983 179.198 176.117 0.162 0.000 1.100 236 I CA 1.037 62.410 61.300 0.122 0.000 1.374 236 I CB -0.347 37.733 38.000 0.134 0.000 1.057 236 I HN 0.357 nan 8.210 nan 0.000 0.413 237 A N 0.806 123.683 122.820 0.095 0.000 1.883 237 A HA -0.209 4.127 4.320 0.026 0.000 0.217 237 A C 2.551 180.149 177.584 0.023 0.000 1.186 237 A CA 2.011 54.081 52.037 0.056 0.000 0.624 237 A CB -0.926 18.081 19.000 0.011 0.000 0.822 237 A HN 0.439 nan 8.150 nan 0.000 0.444 238 A N -0.252 122.571 122.820 0.006 0.000 1.933 238 A HA -0.193 4.143 4.320 0.026 0.000 0.218 238 A C 2.127 179.689 177.584 -0.037 0.000 1.175 238 A CA 2.073 54.099 52.037 -0.018 0.000 0.628 238 A CB -0.480 18.509 19.000 -0.017 0.000 0.814 238 A HN 0.588 nan 8.150 nan 0.000 0.444 239 K N -1.240 119.131 120.400 -0.049 0.000 2.147 239 K HA -0.194 4.142 4.320 0.026 0.000 0.205 239 K C 1.360 177.824 176.600 -0.228 0.000 1.049 239 K CA 1.566 57.769 56.287 -0.141 0.000 0.936 239 K CB -0.223 32.172 32.500 -0.175 0.000 0.722 239 K HN 0.658 nan 8.250 nan 0.000 0.446 240 H N -0.371 118.679 119.070 -0.034 0.000 2.551 240 H HA 0.037 4.609 4.556 0.026 0.000 0.271 240 H C 0.137 175.375 175.328 -0.149 0.000 0.984 240 H CA 0.267 56.276 56.048 -0.065 0.000 1.164 240 H CB 0.202 29.930 29.762 -0.057 0.000 1.437 240 H HN 0.287 nan 8.280 nan 0.000 0.550 241 N N 1.588 120.259 118.700 -0.048 0.000 2.725 241 N HA -0.179 4.577 4.740 0.026 0.000 0.251 241 N C -0.837 174.588 175.510 -0.141 0.000 1.031 241 N CA 0.541 53.546 53.050 -0.075 0.000 0.720 241 N CB -0.453 38.000 38.487 -0.057 0.000 0.930 241 N HN 0.247 nan 8.380 nan 0.000 0.543 242 K N -0.861 119.431 120.400 -0.180 0.000 2.378 242 K HA 0.519 4.854 4.320 0.026 0.000 0.244 242 K C 0.359 176.877 176.600 -0.137 0.000 1.039 242 K CA -0.302 55.829 56.287 -0.261 0.000 0.863 242 K CB 0.926 33.067 32.500 -0.599 0.000 1.326 242 K HN 0.273 nan 8.250 nan 0.000 0.460 243 T N -2.431 112.060 114.554 -0.106 0.000 2.849 243 T HA 0.056 4.421 4.350 0.026 0.000 0.284 243 T C 1.542 176.226 174.700 -0.027 0.000 1.004 243 T CA 0.113 62.185 62.100 -0.048 0.000 1.021 243 T CB 0.809 69.663 68.868 -0.023 0.000 1.013 243 T HN 0.686 nan 8.240 nan 0.000 0.527 244 T N -0.714 113.835 114.554 -0.009 0.000 2.788 244 T HA -0.085 4.281 4.350 0.026 0.000 0.268 244 T C 2.312 177.024 174.700 0.019 0.000 1.044 244 T CA 1.110 63.214 62.100 0.005 0.000 1.139 244 T CB -1.044 67.823 68.868 -0.002 0.000 0.867 244 T HN 0.849 nan 8.240 nan 0.000 0.454 245 A N 1.532 124.365 122.820 0.021 0.000 1.908 245 A HA -0.140 4.196 4.320 0.026 0.000 0.218 245 A C 2.475 180.093 177.584 0.058 0.000 1.181 245 A CA 1.819 53.880 52.037 0.040 0.000 0.627 245 A CB -0.906 18.118 19.000 0.041 0.000 0.818 245 A HN 0.689 nan 8.150 nan 0.000 0.445 246 Q N -0.653 119.177 119.800 0.050 0.000 2.084 246 Q HA -0.107 4.249 4.340 0.026 0.000 0.202 246 Q C 2.142 178.254 176.000 0.187 0.000 0.978 246 Q CA 1.598 57.452 55.803 0.085 0.000 0.844 246 Q CB -0.331 28.407 28.738 -0.000 0.000 0.898 246 Q HN 0.495 nan 8.270 nan 0.000 0.426 247 V N 1.061 121.066 119.914 0.152 0.000 2.343 247 V HA -0.260 3.876 4.120 0.026 0.000 0.247 247 V C 2.130 178.308 176.094 0.139 0.000 1.051 247 V CA 1.558 63.971 62.300 0.189 0.000 1.036 247 V CB -0.462 31.427 31.823 0.109 0.000 0.654 247 V HN 0.362 nan 8.190 nan 0.000 0.451 248 L N -0.884 120.401 121.223 0.104 0.000 2.191 248 L HA -0.151 4.204 4.340 0.026 0.000 0.212 248 L C 2.214 179.177 176.870 0.155 0.000 1.103 248 L CA 1.441 56.359 54.840 0.130 0.000 0.769 248 L CB -0.398 41.713 42.059 0.086 0.000 0.908 248 L HN 0.302 nan 8.230 nan 0.000 0.438 249 I N -0.972 119.657 120.570 0.099 0.000 2.400 249 I HA -0.167 4.018 4.170 0.026 0.000 0.248 249 I C 2.679 178.780 176.117 -0.027 0.000 1.109 249 I CA 0.455 61.779 61.300 0.040 0.000 1.425 249 I CB -0.092 37.919 38.000 0.018 0.000 1.094 249 I HN 0.116 nan 8.210 nan 0.000 0.425 250 R N 1.120 121.601 120.500 -0.031 0.000 2.115 250 R HA -0.202 4.153 4.340 0.026 0.000 0.230 250 R C 2.144 178.390 176.300 -0.090 0.000 1.111 250 R CA 1.430 57.421 56.100 -0.182 0.000 0.976 250 R CB -0.806 29.284 30.300 -0.351 0.000 0.870 250 R HN 0.259 nan 8.270 nan 0.000 0.445 251 F N 2.452 122.326 119.950 -0.127 0.000 2.025 251 F HA -0.106 4.437 4.527 0.026 0.000 0.297 251 F C -1.010 174.730 175.800 -0.100 0.000 1.132 251 F CA 1.405 59.344 58.000 -0.101 0.000 1.191 251 F CB -1.243 37.727 39.000 -0.049 0.000 0.963 251 F HN 0.089 nan 8.300 nan 0.000 0.481 252 P HA -0.186 nan 4.420 nan 0.000 0.218 252 P C 1.998 179.149 177.300 -0.248 0.000 1.149 252 P CA 1.989 64.865 63.100 -0.374 0.000 0.817 252 P CB -0.389 31.185 31.700 -0.210 0.000 0.785 253 M N -0.432 119.050 119.600 -0.196 0.000 2.108 253 M HA -0.187 4.308 4.480 0.026 0.000 0.261 253 M C 2.261 178.452 176.300 -0.182 0.000 1.066 253 M CA 1.903 57.089 55.300 -0.190 0.000 1.107 253 M CB -0.935 31.514 32.600 -0.252 0.000 1.356 253 M HN -0.028 nan 8.290 nan 0.000 0.406 254 Q N -0.250 119.434 119.800 -0.193 0.000 2.472 254 Q HA -0.030 4.325 4.340 0.026 0.000 0.208 254 Q C 1.214 177.121 176.000 -0.155 0.000 0.958 254 Q CA 0.518 56.225 55.803 -0.160 0.000 0.932 254 Q CB 0.084 28.738 28.738 -0.140 0.000 1.007 254 Q HN 0.512 nan 8.270 nan 0.000 0.508 255 R N 0.283 120.661 120.500 -0.204 0.000 2.356 255 R HA 0.116 4.471 4.340 0.026 0.000 0.234 255 R C -0.253 175.956 176.300 -0.152 0.000 0.929 255 R CA 0.051 56.032 56.100 -0.199 0.000 1.084 255 R CB -0.004 30.117 30.300 -0.298 0.000 1.105 255 R HN 0.295 nan 8.270 nan 0.000 0.515 256 N N 0.322 118.943 118.700 -0.132 0.000 2.776 256 N HA -0.167 4.589 4.740 0.026 0.000 0.249 256 N C -0.962 174.488 175.510 -0.099 0.000 1.111 256 N CA 0.222 53.211 53.050 -0.101 0.000 0.711 256 N CB -1.084 37.352 38.487 -0.084 0.000 1.065 256 N HN 0.176 nan 8.380 nan 0.000 0.556 257 L N -0.120 121.033 121.223 -0.117 0.000 2.352 257 L HA 0.642 4.997 4.340 0.026 0.000 0.269 257 L C 0.777 177.606 176.870 -0.068 0.000 1.034 257 L CA -1.225 53.558 54.840 -0.096 0.000 0.806 257 L CB 1.074 43.058 42.059 -0.126 0.000 1.244 257 L HN -0.190 nan 8.230 nan 0.000 0.447 258 V N 1.752 121.649 119.914 -0.029 0.000 2.686 258 V HA 0.417 4.552 4.120 0.026 0.000 0.295 258 V C -0.057 176.059 176.094 0.037 0.000 1.057 258 V CA -0.433 61.881 62.300 0.022 0.000 1.012 258 V CB 2.028 33.889 31.823 0.063 0.000 1.006 258 V HN 0.476 nan 8.190 nan 0.000 0.477 259 V N 5.938 125.882 119.914 0.051 0.000 2.841 259 V HA 0.621 4.757 4.120 0.026 0.000 0.310 259 V C -0.586 175.548 176.094 0.067 0.000 1.090 259 V CA -0.551 61.781 62.300 0.053 0.000 0.930 259 V CB 2.068 33.900 31.823 0.015 0.000 1.014 259 V HN 0.807 nan 8.190 nan 0.000 0.425 260 I N 4.148 124.775 120.570 0.096 0.000 2.956 260 I HA 0.545 4.731 4.170 0.026 0.000 0.311 260 I C -2.588 173.606 176.117 0.128 0.000 1.436 260 I CA -1.758 59.590 61.300 0.079 0.000 0.872 260 I CB 1.310 39.349 38.000 0.065 0.000 2.099 260 I HN 0.375 nan 8.210 nan 0.000 0.624 261 P HA 0.011 nan 4.420 nan 0.000 0.268 261 P C -0.621 176.746 177.300 0.112 0.000 1.205 261 P CA 0.091 63.272 63.100 0.135 0.000 0.771 261 P CB 1.199 32.984 31.700 0.142 0.000 0.858 262 K N 2.086 122.532 120.400 0.076 0.000 2.156 262 K HA 0.462 4.798 4.320 0.026 0.000 0.271 262 K C -0.892 175.708 176.600 -0.000 0.000 0.995 262 K CA -0.368 55.933 56.287 0.024 0.000 0.890 262 K CB 0.916 33.416 32.500 -0.000 0.000 1.073 262 K HN 0.486 nan 8.250 nan 0.000 0.454 263 S N 2.134 117.818 115.700 -0.026 0.000 2.537 263 S HA 0.337 4.823 4.470 0.026 0.000 0.270 263 S C -0.203 174.361 174.600 -0.059 0.000 1.142 263 S CA -0.526 57.653 58.200 -0.036 0.000 0.870 263 S CB 1.192 64.389 63.200 -0.005 0.000 1.112 263 S HN 0.418 nan 8.310 nan 0.000 0.466 264 V N 0.815 120.695 119.914 -0.057 0.000 3.427 264 V HA 0.452 4.587 4.120 0.026 0.000 0.305 264 V C 0.295 176.365 176.094 -0.041 0.000 1.412 264 V CA 0.007 62.275 62.300 -0.055 0.000 1.086 264 V CB 0.008 31.798 31.823 -0.056 0.000 0.964 264 V HN 0.694 nan 8.190 nan 0.000 0.439 265 T N 3.590 118.126 114.554 -0.031 0.000 2.727 265 T HA 0.366 4.731 4.350 0.026 0.000 0.298 265 T C -1.727 172.968 174.700 -0.009 0.000 0.942 265 T CA -0.686 61.403 62.100 -0.018 0.000 0.997 265 T CB 1.600 70.461 68.868 -0.012 0.000 0.917 265 T HN 0.202 nan 8.240 nan 0.000 0.487 266 P HA -0.170 nan 4.420 nan 0.000 0.216 266 P C 1.450 178.763 177.300 0.023 0.000 1.153 266 P CA 0.908 64.008 63.100 0.000 0.000 0.858 266 P CB 0.332 32.031 31.700 -0.002 0.000 0.789 267 E N -0.295 119.919 120.200 0.023 0.000 2.106 267 E HA -0.182 4.184 4.350 0.026 0.000 0.192 267 E C 2.024 178.657 176.600 0.055 0.000 0.984 267 E CA 1.026 57.448 56.400 0.037 0.000 0.806 267 E CB -0.200 29.516 29.700 0.026 0.000 0.750 267 E HN 0.073 nan 8.360 nan 0.000 0.458 268 R N 0.063 120.590 120.500 0.046 0.000 2.090 268 R HA -0.011 4.345 4.340 0.026 0.000 0.228 268 R C 2.461 178.826 176.300 0.108 0.000 1.110 268 R CA 1.316 57.454 56.100 0.063 0.000 0.973 268 R CB -0.285 30.039 30.300 0.040 0.000 0.869 268 R HN 0.284 nan 8.270 nan 0.000 0.440 269 I N 0.793 121.417 120.570 0.090 0.000 2.151 269 I HA -0.327 3.858 4.170 0.026 0.000 0.243 269 I C 2.611 178.906 176.117 0.295 0.000 1.080 269 I CA 1.557 62.937 61.300 0.133 0.000 1.339 269 I CB -0.427 37.563 38.000 -0.017 0.000 1.039 269 I HN 0.208 nan 8.210 nan 0.000 0.409 270 A N -0.045 122.896 122.820 0.202 0.000 1.873 270 A HA -0.246 4.089 4.320 0.026 0.000 0.215 270 A C 2.359 180.082 177.584 0.230 0.000 1.186 270 A CA 1.707 53.878 52.037 0.223 0.000 0.616 270 A CB -0.659 18.421 19.000 0.133 0.000 0.823 270 A HN 0.471 nan 8.150 nan 0.000 0.442 271 E N 0.162 120.460 120.200 0.163 0.000 2.085 271 E HA -0.255 4.110 4.350 0.026 0.000 0.194 271 E C 1.465 178.156 176.600 0.152 0.000 0.994 271 E CA 1.569 58.047 56.400 0.130 0.000 0.801 271 E CB -0.219 29.531 29.700 0.083 0.000 0.743 271 E HN 0.542 nan 8.360 nan 0.000 0.453 272 N N -0.108 118.711 118.700 0.198 0.000 2.364 272 N HA -0.135 4.621 4.740 0.026 0.000 0.183 272 N C 1.309 176.933 175.510 0.189 0.000 1.022 272 N CA 0.595 53.763 53.050 0.196 0.000 0.883 272 N CB -0.395 38.243 38.487 0.252 0.000 0.965 272 N HN 0.187 nan 8.380 nan 0.000 0.438 273 F N 1.279 121.273 119.950 0.072 0.000 2.615 273 F HA 0.128 4.670 4.527 0.025 0.000 0.297 273 F C 0.578 176.437 175.800 0.099 0.000 1.124 273 F CA 0.437 58.417 58.000 -0.033 0.000 1.451 273 F CB 0.233 39.154 39.000 -0.132 0.000 1.103 273 F HN -0.193 nan 8.300 nan 0.000 0.569 274 K N 1.026 121.504 120.400 0.130 0.000 2.751 274 K HA 0.181 4.517 4.320 0.026 0.000 0.252 274 K C 0.374 177.018 176.600 0.073 0.000 1.277 274 K CA 0.093 56.449 56.287 0.114 0.000 1.226 274 K CB 0.122 32.696 32.500 0.123 0.000 1.658 274 K HN 0.174 nan 8.250 nan 0.000 0.303 275 V N -2.826 117.056 119.914 -0.052 0.000 3.252 275 V HA 0.220 4.356 4.120 0.026 0.000 0.320 275 V C 0.402 176.277 176.094 -0.365 0.000 1.459 275 V CA -0.222 62.016 62.300 -0.103 0.000 1.095 275 V CB -0.585 31.075 31.823 -0.272 0.000 0.997 275 V HN 0.279 nan 8.190 nan 0.000 0.469 276 F N 2.470 122.362 119.950 -0.098 0.000 2.664 276 F HA 0.361 4.904 4.527 0.025 0.000 0.303 276 F C 1.380 177.155 175.800 -0.043 0.000 1.092 276 F CA 0.199 58.123 58.000 -0.126 0.000 1.305 276 F CB 0.520 39.413 39.000 -0.179 0.000 1.054 276 F HN 0.403 nan 8.300 nan 0.000 0.565 277 D N -0.397 120.112 120.400 0.181 0.000 2.535 277 D HA 0.105 4.761 4.640 0.026 0.000 0.229 277 D C -0.121 176.326 176.300 0.245 0.000 1.238 277 D CA -0.083 54.023 54.000 0.176 0.000 0.824 277 D CB -0.552 40.343 40.800 0.157 0.000 1.045 277 D HN 0.159 nan 8.370 nan 0.000 0.500 278 F N -0.992 118.939 119.950 -0.032 0.000 2.662 278 F HA 0.790 5.333 4.527 0.026 0.000 0.312 278 F C -1.566 174.181 175.800 -0.088 0.000 1.113 278 F CA -1.390 56.585 58.000 -0.040 0.000 0.951 278 F CB 1.444 40.419 39.000 -0.043 0.000 1.344 278 F HN -0.197 nan 8.300 nan 0.000 0.462 279 E N 1.975 122.043 120.200 -0.219 0.000 2.292 279 E HA 0.557 4.922 4.350 0.026 0.000 0.272 279 E C -1.695 174.738 176.600 -0.279 0.000 0.881 279 E CA -0.814 55.366 56.400 -0.366 0.000 0.754 279 E CB 2.061 31.660 29.700 -0.169 0.000 1.201 279 E HN 0.825 nan 8.360 nan 0.000 0.425 280 L N 3.062 124.065 121.223 -0.367 0.000 2.416 280 L HA 0.231 4.587 4.340 0.026 0.000 0.272 280 L C 0.668 177.520 176.870 -0.030 0.000 1.161 280 L CA -0.269 54.456 54.840 -0.191 0.000 0.845 280 L CB 0.901 42.869 42.059 -0.151 0.000 1.119 280 L HN 0.601 nan 8.230 nan 0.000 0.464 281 S N 0.944 116.693 115.700 0.080 0.000 2.608 281 S HA 0.015 4.500 4.470 0.026 0.000 0.261 281 S C 1.241 175.857 174.600 0.027 0.000 1.314 281 S CA -0.081 58.154 58.200 0.059 0.000 0.992 281 S CB 1.419 64.669 63.200 0.083 0.000 0.935 281 S HN 0.666 nan 8.310 nan 0.000 0.564 282 S N -0.024 115.685 115.700 0.015 0.000 2.370 282 S HA -0.238 4.248 4.470 0.026 0.000 0.226 282 S C 1.968 176.573 174.600 0.008 0.000 1.033 282 S CA 1.859 60.064 58.200 0.007 0.000 1.011 282 S CB -0.775 62.425 63.200 0.001 0.000 0.852 282 S HN 0.825 nan 8.310 nan 0.000 0.457 283 Q N 0.109 119.916 119.800 0.012 0.000 2.084 283 Q HA -0.153 4.203 4.340 0.026 0.000 0.202 283 Q C 1.465 177.463 176.000 -0.004 0.000 0.978 283 Q CA 1.835 57.641 55.803 0.004 0.000 0.844 283 Q CB -0.233 28.512 28.738 0.011 0.000 0.898 283 Q HN 0.522 nan 8.270 nan 0.000 0.426 284 D N 0.055 120.468 120.400 0.022 0.000 2.123 284 D HA -0.188 4.468 4.640 0.026 0.000 0.196 284 D C 1.939 178.214 176.300 -0.043 0.000 0.992 284 D CA 1.185 55.193 54.000 0.014 0.000 0.833 284 D CB -0.096 40.755 40.800 0.085 0.000 0.954 284 D HN 0.335 nan 8.370 nan 0.000 0.455 285 M N 0.457 120.062 119.600 0.008 0.000 2.086 285 M HA -0.096 4.399 4.480 0.026 0.000 0.261 285 M C 2.275 178.594 176.300 0.032 0.000 1.067 285 M CA 1.220 56.567 55.300 0.078 0.000 1.116 285 M CB -1.359 31.301 32.600 0.099 0.000 1.348 285 M HN -0.047 nan 8.290 nan 0.000 0.407 286 T N 0.447 114.994 114.554 -0.012 0.000 2.821 286 T HA -0.098 4.268 4.350 0.026 0.000 0.267 286 T C 1.826 176.447 174.700 -0.131 0.000 1.046 286 T CA 1.832 63.908 62.100 -0.040 0.000 1.139 286 T CB -0.306 68.546 68.868 -0.027 0.000 0.871 286 T HN 0.409 nan 8.240 nan 0.000 0.454 287 T N 2.448 116.896 114.554 -0.177 0.000 2.746 287 T HA 0.034 4.399 4.350 0.026 0.000 0.267 287 T C 1.976 176.230 174.700 -0.742 0.000 1.039 287 T CA 0.887 62.791 62.100 -0.327 0.000 1.142 287 T CB -0.449 68.302 68.868 -0.194 0.000 0.866 287 T HN 0.249 nan 8.240 nan 0.000 0.444 288 L N 0.396 121.238 121.223 -0.634 0.000 2.046 288 L HA -0.037 4.319 4.340 0.026 0.000 0.208 288 L C 2.446 178.972 176.870 -0.572 0.000 1.077 288 L CA 1.049 55.380 54.840 -0.848 0.000 0.747 288 L CB -0.597 40.795 42.059 -1.112 0.000 0.896 288 L HN 0.239 nan 8.230 nan 0.000 0.432 289 L N -0.393 120.704 121.223 -0.210 0.000 2.131 289 L HA -0.201 4.155 4.340 0.026 0.000 0.210 289 L C 2.762 179.606 176.870 -0.044 0.000 1.092 289 L CA 1.423 56.282 54.840 0.033 0.000 0.759 289 L CB -0.560 41.550 42.059 0.086 0.000 0.903 289 L HN 0.414 nan 8.230 nan 0.000 0.435 290 S N -1.258 114.327 115.700 -0.192 0.000 2.507 290 S HA -0.157 4.329 4.470 0.026 0.000 0.235 290 S C 1.590 176.247 174.600 0.095 0.000 0.988 290 S CA 0.507 58.659 58.200 -0.081 0.000 0.944 290 S CB -0.444 62.693 63.200 -0.106 0.000 0.762 290 S HN 0.392 nan 8.310 nan 0.000 0.526 291 Y N 2.002 122.358 120.300 0.093 0.000 2.529 291 Y HA 0.372 4.937 4.550 0.025 0.000 0.290 291 Y C 0.957 177.004 175.900 0.245 0.000 1.177 291 Y CA -1.620 56.581 58.100 0.167 0.000 1.305 291 Y CB -1.630 36.956 38.460 0.209 0.000 1.047 291 Y HN 0.335 nan 8.280 nan 0.000 0.522 292 N N 1.758 120.645 118.700 0.313 0.000 2.357 292 N HA 0.143 4.898 4.740 0.026 0.000 0.257 292 N C 1.028 176.675 175.510 0.229 0.000 1.250 292 N CA 0.910 54.126 53.050 0.278 0.000 0.862 292 N CB 0.547 39.136 38.487 0.170 0.000 1.066 292 N HN 0.361 nan 8.380 nan 0.000 0.468 293 R N 2.025 122.676 120.500 0.253 0.000 2.566 293 R HA 0.179 4.535 4.340 0.026 0.000 0.388 293 R C 0.472 176.904 176.300 0.219 0.000 0.989 293 R CA 0.142 56.347 56.100 0.175 0.000 1.164 293 R CB -1.403 28.940 30.300 0.071 0.000 1.459 293 R HN 0.817 nan 8.270 nan 0.000 0.553 294 N N -0.578 118.256 118.700 0.223 0.000 2.721 294 N HA -0.178 4.577 4.740 0.026 0.000 0.249 294 N C -0.712 174.947 175.510 0.248 0.000 1.072 294 N CA 1.336 54.496 53.050 0.183 0.000 0.710 294 N CB -1.488 37.077 38.487 0.130 0.000 0.993 294 N HN 0.759 nan 8.380 nan 0.000 0.547 295 W N 1.911 123.304 121.300 0.155 0.000 2.357 295 W HA 0.314 4.991 4.660 0.028 0.000 0.317 295 W C 0.566 177.236 176.519 0.251 0.000 1.101 295 W CA -0.800 56.657 57.345 0.187 0.000 1.380 295 W CB 0.336 29.904 29.460 0.180 0.000 1.266 295 W HN 0.007 nan 8.180 nan 0.000 0.419 296 R N 5.587 125.929 120.500 -0.263 0.000 2.215 296 R HA 0.248 4.604 4.340 0.026 0.000 0.336 296 R C 0.827 176.904 176.300 -0.371 0.000 0.996 296 R CA -0.098 55.846 56.100 -0.261 0.000 0.847 296 R CB 1.052 31.216 30.300 -0.226 0.000 1.127 296 R HN 0.574 nan 8.270 nan 0.000 0.465 297 V N 1.540 121.285 119.914 -0.282 0.000 3.235 297 V HA 0.115 4.250 4.120 0.026 0.000 0.259 297 V C 0.535 176.879 176.094 0.417 0.000 1.133 297 V CA 0.245 62.502 62.300 -0.072 0.000 1.128 297 V CB 0.188 31.970 31.823 -0.069 0.000 0.757 297 V HN 0.662 nan 8.190 nan 0.000 0.469 298 C N 2.279 121.821 119.300 0.403 0.000 2.250 298 C HA 0.885 5.361 4.460 0.026 0.000 0.319 298 C C 0.298 175.574 174.990 0.476 0.000 1.124 298 C CA 0.227 59.609 59.018 0.606 0.000 1.527 298 C CB -1.123 27.101 27.740 0.807 0.000 2.001 298 C HN 0.926 nan 8.230 nan 0.000 0.435 299 A N 4.758 127.726 122.820 0.247 0.000 2.610 299 A HA 0.870 5.205 4.320 0.026 0.000 0.291 299 A C -1.982 175.577 177.584 -0.040 0.000 1.086 299 A CA -0.486 51.715 52.037 0.273 0.000 0.677 299 A CB 1.334 20.484 19.000 0.249 0.000 1.278 299 A HN 1.015 nan 8.150 nan 0.000 0.414 300 L N 1.295 122.550 121.223 0.053 0.000 2.661 300 L HA 0.439 4.794 4.340 0.026 0.000 0.263 300 L C 0.183 176.960 176.870 -0.154 0.000 0.956 300 L CA -0.462 54.280 54.840 -0.163 0.000 0.918 300 L CB 1.642 43.582 42.059 -0.198 0.000 1.280 300 L HN 0.845 nan 8.230 nan 0.000 0.416 301 L N 3.047 124.160 121.223 -0.183 0.000 2.042 301 L HA -0.116 4.240 4.340 0.026 0.000 0.210 301 L C 2.242 178.993 176.870 -0.198 0.000 1.076 301 L CA 2.515 57.249 54.840 -0.177 0.000 0.749 301 L CB -0.236 41.745 42.059 -0.130 0.000 0.893 301 L HN 0.913 nan 8.230 nan 0.000 0.432 302 S N -2.698 112.893 115.700 -0.182 0.000 2.442 302 S HA -0.186 4.299 4.470 0.026 0.000 0.236 302 S C 1.733 176.233 174.600 -0.168 0.000 1.007 302 S CA 1.113 59.216 58.200 -0.161 0.000 0.965 302 S CB -1.305 61.800 63.200 -0.158 0.000 0.773 302 S HN 0.541 nan 8.310 nan 0.000 0.504 303 C N 2.200 121.384 119.300 -0.193 0.000 2.906 303 C HA 0.292 4.767 4.460 0.026 0.000 0.274 303 C C 2.717 177.474 174.990 -0.388 0.000 1.257 303 C CA 0.157 59.083 59.018 -0.154 0.000 1.695 303 C CB -1.173 26.591 27.740 0.040 0.000 1.958 303 C HN 0.837 nan 8.230 nan 0.000 0.619 304 T N -1.951 112.216 114.554 -0.645 0.000 3.007 304 T HA -0.079 4.287 4.350 0.026 0.000 0.270 304 T C 1.422 175.976 174.700 -0.244 0.000 1.107 304 T CA 1.547 63.110 62.100 -0.895 0.000 1.118 304 T CB -0.263 68.307 68.868 -0.497 0.000 0.889 304 T HN 0.386 nan 8.240 nan 0.000 0.506 305 S N 0.121 115.753 115.700 -0.114 0.000 2.556 305 S HA 0.119 4.605 4.470 0.026 0.000 0.216 305 S C 0.538 175.155 174.600 0.029 0.000 0.970 305 S CA -0.595 57.611 58.200 0.011 0.000 0.912 305 S CB -0.398 62.788 63.200 -0.023 0.000 0.790 305 S HN 0.667 nan 8.310 nan 0.000 0.504 306 H N 3.152 122.187 119.070 -0.058 0.000 2.897 306 H HA 0.038 4.607 4.556 0.021 0.000 0.347 306 H C 1.426 176.751 175.328 -0.004 0.000 1.068 306 H CA 0.841 56.880 56.048 -0.014 0.000 1.426 306 H CB 0.632 30.415 29.762 0.034 0.000 1.410 306 H HN 0.225 nan 8.280 nan 0.000 0.597 307 K N 3.394 123.741 120.400 -0.088 0.000 2.127 307 K HA -0.179 4.156 4.320 0.026 0.000 0.208 307 K C 0.107 176.782 176.600 0.125 0.000 1.047 307 K CA 2.150 58.444 56.287 0.011 0.000 0.927 307 K CB 0.189 32.631 32.500 -0.095 0.000 0.716 307 K HN 0.515 nan 8.250 nan 0.000 0.450 308 D N -0.380 120.231 120.400 0.352 0.000 2.402 308 D HA -0.013 4.643 4.640 0.026 0.000 0.216 308 D C -0.596 175.649 176.300 -0.093 0.000 1.128 308 D CA -0.269 53.773 54.000 0.070 0.000 0.833 308 D CB -0.165 40.647 40.800 0.019 0.000 0.971 308 D HN 0.216 nan 8.370 nan 0.000 0.503 309 Y N 3.457 123.646 120.300 -0.184 0.000 2.721 309 Y HA 0.008 4.572 4.550 0.022 0.000 0.329 309 Y C -1.255 174.364 175.900 -0.469 0.000 1.211 309 Y CA -0.989 56.883 58.100 -0.380 0.000 1.512 309 Y CB 1.015 39.214 38.460 -0.435 0.000 1.249 309 Y HN -0.063 nan 8.280 nan 0.000 0.549 310 P HA -0.054 nan 4.420 nan 0.000 0.235 310 P C 0.315 177.340 177.300 -0.458 0.000 1.177 310 P CA 1.036 63.694 63.100 -0.735 0.000 0.785 310 P CB 0.224 31.417 31.700 -0.844 0.000 0.885 311 F N -1.522 118.263 119.950 -0.273 0.000 2.678 311 F HA 0.186 4.732 4.527 0.032 0.000 0.305 311 F C 2.191 178.172 175.800 0.301 0.000 1.090 311 F CA -0.497 57.528 58.000 0.041 0.000 1.272 311 F CB -1.254 37.785 39.000 0.065 0.000 1.060 311 F HN -0.094 nan 8.300 nan 0.000 0.576 312 H N 0.245 119.532 119.070 0.361 0.000 2.325 312 H HA -0.140 4.432 4.556 0.027 0.000 0.293 312 H C 1.502 176.920 175.328 0.151 0.000 1.106 312 H CA 1.345 57.527 56.048 0.224 0.000 1.247 312 H CB -0.446 29.415 29.762 0.164 0.000 1.359 312 H HN 0.107 nan 8.280 nan 0.000 0.488 313 E N -0.286 120.058 120.200 0.240 0.000 2.901 313 E HA -0.004 4.361 4.350 0.026 0.000 0.284 313 E C 1.877 178.566 176.600 0.149 0.000 1.473 313 E CA 0.829 57.309 56.400 0.133 0.000 1.292 313 E CB 0.254 29.978 29.700 0.039 0.000 1.013 313 E HN 0.596 nan 8.360 nan 0.000 0.654 314 E N -0.318 119.949 120.200 0.111 0.000 2.132 314 E HA 0.110 4.475 4.350 0.026 0.000 0.193 314 E C 0.772 177.550 176.600 0.296 0.000 0.951 314 E CA 1.229 57.739 56.400 0.183 0.000 0.843 314 E CB -0.215 29.597 29.700 0.188 0.000 0.807 314 E HN 0.325 nan 8.360 nan 0.000 0.467 315 F N 0.000 120.001 119.950 0.085 0.000 2.286 315 F HA 0.000 4.544 4.527 0.028 0.000 0.279 315 F CA 0.000 58.052 58.000 0.087 0.000 1.383 315 F CB 0.000 39.021 39.000 0.035 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574