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 1oc2_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQFKNIIVTG GAGFIGSNFV HYVYNNHPDV HVTVLDKLTY AGNKANLEAI DATA SEQUENCE LGDRVELVVG DIADAELVDK LAAKADAIVH YAAESHNDNS LNDPSPFIHT DATA SEQUENCE NFIGTYTLLE AARKYDIRFH HVSTDEVYGD LPLREDLPGH GEGPGEKFTA DATA SEQUENCE ETNYNPSSPY SSTKAASDLI VKAWVRSFGV KATISNCSNN YGPYQHIEKF DATA SEQUENCE IPRQITNILA GIKPKLYGEG KNVRDWIHTN DHSTGVWAIL TKGRMGETYL DATA SEQUENCE IGADGEKNNK EVLELILEKM GQPKDAYDHV TDRAGHDLRY AIDASKLRDE DATA SEQUENCE LGWTPQFTDF SEGLEETIQW YTDNQDWWKA EKEAVEANYA KTQEVIK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.595 174.600 -0.008 0.000 1.055 2 S CA 0.000 58.302 58.200 0.170 0.000 1.107 2 S CB 0.000 63.293 63.200 0.156 0.000 0.593 3 Q N 0.135 119.804 119.800 -0.219 0.000 2.291 3 Q HA 0.074 4.413 4.340 -0.001 0.000 0.206 3 Q C -0.251 175.442 176.000 -0.511 0.000 0.976 3 Q CA 1.002 56.530 55.803 -0.459 0.000 0.875 3 Q CB -0.314 27.969 28.738 -0.758 0.000 0.927 3 Q HN 0.562 nan 8.270 nan 0.000 0.450 4 F N 0.887 120.862 119.950 0.042 0.000 2.411 4 F HA 0.351 4.877 4.527 -0.001 0.000 0.352 4 F C 0.870 176.731 175.800 0.102 0.000 1.123 4 F CA -1.043 56.989 58.000 0.054 0.000 1.044 4 F CB 1.483 40.499 39.000 0.027 0.000 1.135 4 F HN -0.234 nan 8.300 nan 0.000 0.461 5 K N 1.300 121.846 120.400 0.243 0.000 2.367 5 K HA 0.200 4.519 4.320 -0.001 0.000 0.195 5 K C -0.216 176.502 176.600 0.197 0.000 1.060 5 K CA 0.340 56.735 56.287 0.180 0.000 1.022 5 K CB 0.334 32.902 32.500 0.113 0.000 0.894 5 K HN 0.485 nan 8.250 nan 0.000 0.540 6 N N 1.474 120.296 118.700 0.204 0.000 2.675 6 N HA 0.200 4.940 4.740 -0.001 0.000 0.254 6 N C -0.664 174.948 175.510 0.169 0.000 1.224 6 N CA -0.212 52.956 53.050 0.198 0.000 0.777 6 N CB 1.599 40.168 38.487 0.136 0.000 1.256 6 N HN 0.130 nan 8.380 nan 0.000 0.531 7 I N -1.319 119.352 120.570 0.169 0.000 2.488 7 I HA 0.616 4.786 4.170 -0.001 0.000 0.299 7 I C -0.365 175.812 176.117 0.100 0.000 0.984 7 I CA -0.764 60.609 61.300 0.122 0.000 1.250 7 I CB 1.257 39.352 38.000 0.158 0.000 1.389 7 I HN 0.063 nan 8.210 nan 0.000 0.488 8 I N 5.524 126.133 120.570 0.066 0.000 2.359 8 I HA 0.334 4.503 4.170 -0.001 0.000 0.294 8 I C -0.553 175.613 176.117 0.080 0.000 0.987 8 I CA -0.839 60.498 61.300 0.062 0.000 1.225 8 I CB 1.834 39.856 38.000 0.037 0.000 1.366 8 I HN 0.358 nan 8.210 nan 0.000 0.466 9 V N 5.056 125.035 119.914 0.109 0.000 2.313 9 V HA 0.232 4.352 4.120 -0.001 0.000 0.278 9 V C 0.415 176.585 176.094 0.127 0.000 1.017 9 V CA -0.638 61.759 62.300 0.162 0.000 0.823 9 V CB 1.393 33.361 31.823 0.243 0.000 1.010 9 V HN 0.865 nan 8.190 nan 0.000 0.443 10 T N 1.157 115.793 114.554 0.137 0.000 2.913 10 T HA 0.515 4.865 4.350 -0.001 0.000 0.297 10 T C 1.183 175.962 174.700 0.131 0.000 1.029 10 T CA 0.436 62.619 62.100 0.138 0.000 1.104 10 T CB 1.379 70.383 68.868 0.228 0.000 0.964 10 T HN 1.773 nan 8.240 nan 0.000 0.532 11 G N 1.254 110.100 108.800 0.078 0.000 2.179 11 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.257 11 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.257 11 G C 0.894 175.790 174.900 -0.008 0.000 1.010 11 G CA 0.209 45.332 45.100 0.038 0.000 0.736 11 G HN 1.482 nan 8.290 nan 0.000 0.513 12 G N -0.584 108.213 108.800 -0.004 0.000 2.848 12 G HA2 0.406 4.365 3.960 -0.001 0.000 0.208 12 G HA3 0.406 4.365 3.960 -0.001 0.000 0.208 12 G C 1.325 176.198 174.900 -0.044 0.000 1.152 12 G CA 1.295 46.362 45.100 -0.056 0.000 0.789 12 G HN 1.494 nan 8.290 nan 0.000 0.531 13 A N -0.105 122.708 122.820 -0.013 0.000 2.345 13 A HA 0.618 4.937 4.320 -0.001 0.000 0.225 13 A C 1.443 179.057 177.584 0.050 0.000 1.243 13 A CA 0.572 52.619 52.037 0.017 0.000 0.875 13 A CB 0.064 19.079 19.000 0.025 0.000 0.929 13 A HN 0.430 nan 8.150 nan 0.000 0.502 14 G N -1.721 107.095 108.800 0.026 0.000 2.531 14 G HA2 0.380 4.340 3.960 -0.001 0.000 0.281 14 G HA3 0.380 4.340 3.960 -0.001 0.000 0.281 14 G C 0.619 175.609 174.900 0.151 0.000 1.382 14 G CA -0.040 45.111 45.100 0.085 0.000 1.045 14 G HN 0.142 nan 8.290 nan 0.000 0.533 15 F N -0.105 119.875 119.950 0.050 0.000 2.022 15 F HA 0.058 4.585 4.527 -0.001 0.000 0.293 15 F C 2.407 178.175 175.800 -0.053 0.000 1.142 15 F CA 1.325 59.359 58.000 0.057 0.000 1.177 15 F CB -0.576 38.494 39.000 0.116 0.000 0.982 15 F HN 0.185 nan 8.300 nan 0.000 0.473 16 I N 0.384 120.629 120.570 -0.541 0.000 2.286 16 I HA -0.119 4.050 4.170 -0.001 0.000 0.245 16 I C 2.719 178.430 176.117 -0.677 0.000 1.104 16 I CA 1.217 62.082 61.300 -0.726 0.000 1.397 16 I CB -1.318 36.432 38.000 -0.417 0.000 1.072 16 I HN 0.352 nan 8.210 nan 0.000 0.417 17 G N 0.822 109.176 108.800 -0.742 0.000 2.418 17 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.217 17 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.217 17 G C 1.829 176.492 174.900 -0.395 0.000 1.158 17 G CA 1.144 45.665 45.100 -0.966 0.000 0.771 17 G HN 0.501 nan 8.290 nan 0.000 0.545 18 S N 0.850 116.420 115.700 -0.218 0.000 2.383 18 S HA -0.133 4.336 4.470 -0.001 0.000 0.227 18 S C 2.120 176.705 174.600 -0.025 0.000 1.026 18 S CA 1.490 59.636 58.200 -0.089 0.000 0.981 18 S CB -0.440 62.713 63.200 -0.079 0.000 0.818 18 S HN 0.299 nan 8.310 nan 0.000 0.472 19 N N 1.113 119.722 118.700 -0.151 0.000 2.166 19 N HA -0.047 4.692 4.740 -0.001 0.000 0.186 19 N C 1.297 176.818 175.510 0.019 0.000 1.019 19 N CA 1.310 54.293 53.050 -0.112 0.000 0.856 19 N CB -0.730 37.630 38.487 -0.212 0.000 0.993 19 N HN 0.526 nan 8.380 nan 0.000 0.426 20 F N 0.647 120.477 119.950 -0.200 0.000 2.146 20 F HA -0.069 4.458 4.527 -0.001 0.000 0.298 20 F C 2.049 177.894 175.800 0.075 0.000 1.096 20 F CA 0.841 58.808 58.000 -0.055 0.000 1.275 20 F CB -0.397 38.489 39.000 -0.190 0.000 1.008 20 F HN -0.151 nan 8.300 nan 0.000 0.480 21 V N 0.183 120.081 119.914 -0.027 0.000 2.332 21 V HA -0.351 3.768 4.120 -0.001 0.000 0.248 21 V C 2.257 178.248 176.094 -0.171 0.000 1.055 21 V CA 2.508 64.731 62.300 -0.130 0.000 1.038 21 V CB -1.101 30.658 31.823 -0.107 0.000 0.651 21 V HN 0.381 nan 8.190 nan 0.000 0.450 22 H N -1.617 117.378 119.070 -0.124 0.000 2.353 22 H HA -0.189 4.366 4.556 -0.001 0.000 0.300 22 H C 2.052 177.331 175.328 -0.080 0.000 1.090 22 H CA 2.285 58.278 56.048 -0.092 0.000 1.327 22 H CB -0.415 29.280 29.762 -0.111 0.000 1.383 22 H HN 0.566 nan 8.280 nan 0.000 0.508 23 Y N 0.830 121.079 120.300 -0.086 0.000 2.114 23 Y HA -0.280 4.270 4.550 -0.001 0.000 0.282 23 Y C 2.251 177.966 175.900 -0.308 0.000 1.165 23 Y CA 1.538 59.529 58.100 -0.181 0.000 1.148 23 Y CB -0.629 37.727 38.460 -0.173 0.000 0.972 23 Y HN -0.003 nan 8.280 nan 0.000 0.504 24 V N -0.195 119.409 119.914 -0.517 0.000 2.307 24 V HA -0.296 3.823 4.120 -0.001 0.000 0.245 24 V C 2.099 177.944 176.094 -0.416 0.000 1.045 24 V CA 2.171 64.139 62.300 -0.553 0.000 1.024 24 V CB -1.165 30.418 31.823 -0.400 0.000 0.651 24 V HN 0.623 nan 8.190 nan 0.000 0.449 25 Y N 1.841 121.927 120.300 -0.357 0.000 2.128 25 Y HA -0.239 4.310 4.550 -0.001 0.000 0.284 25 Y C 2.498 178.225 175.900 -0.288 0.000 1.154 25 Y CA 2.146 60.081 58.100 -0.276 0.000 1.149 25 Y CB -0.251 38.057 38.460 -0.253 0.000 0.976 25 Y HN 0.288 nan 8.280 nan 0.000 0.505 26 N N 0.055 118.632 118.700 -0.205 0.000 2.331 26 N HA -0.123 4.616 4.740 -0.001 0.000 0.180 26 N C 0.711 175.948 175.510 -0.455 0.000 1.019 26 N CA 1.266 54.163 53.050 -0.255 0.000 0.881 26 N CB -0.194 38.233 38.487 -0.101 0.000 0.972 26 N HN 0.566 nan 8.380 nan 0.000 0.435 27 N N -0.476 117.786 118.700 -0.730 0.000 2.210 27 N HA 0.033 4.772 4.740 -0.001 0.000 0.203 27 N C -0.501 174.293 175.510 -1.194 0.000 1.175 27 N CA 0.156 52.623 53.050 -0.971 0.000 0.894 27 N CB 0.645 38.325 38.487 -1.345 0.000 1.041 27 N HN 0.292 nan 8.380 nan 0.000 0.506 28 H N 0.358 119.075 119.070 -0.589 0.000 2.538 28 H HA 0.187 4.742 4.556 -0.001 0.000 0.239 28 H C -1.848 173.286 175.328 -0.323 0.000 1.401 28 H CA -1.067 54.713 56.048 -0.446 0.000 1.499 28 H CB 1.596 30.990 29.762 -0.614 0.000 1.624 28 H HN 0.027 nan 8.280 nan 0.000 0.524 29 P HA -0.133 nan 4.420 nan 0.000 0.230 29 P C 0.592 177.829 177.300 -0.106 0.000 1.158 29 P CA 0.891 63.858 63.100 -0.222 0.000 0.769 29 P CB 0.476 32.037 31.700 -0.232 0.000 0.807 30 D N -0.450 119.929 120.400 -0.034 0.000 2.349 30 D HA 0.002 4.641 4.640 -0.001 0.000 0.224 30 D C 0.402 176.740 176.300 0.062 0.000 1.029 30 D CA 0.005 54.015 54.000 0.017 0.000 0.879 30 D CB -0.406 40.417 40.800 0.039 0.000 0.906 30 D HN 0.033 nan 8.370 nan 0.000 0.528 31 V N 1.151 121.100 119.914 0.059 0.000 2.370 31 V HA 0.185 4.305 4.120 -0.001 0.000 0.283 31 V C -0.492 175.658 176.094 0.095 0.000 1.023 31 V CA -0.944 61.426 62.300 0.117 0.000 0.857 31 V CB 1.085 32.998 31.823 0.150 0.000 0.985 31 V HN 0.179 nan 8.190 nan 0.000 0.443 32 H N 4.000 123.107 119.070 0.062 0.000 2.527 32 H HA 0.627 5.182 4.556 -0.002 0.000 0.321 32 H C -0.822 174.548 175.328 0.069 0.000 1.087 32 H CA -0.219 55.860 56.048 0.052 0.000 1.337 32 H CB 1.463 31.250 29.762 0.042 0.000 1.440 32 H HN 0.424 nan 8.280 nan 0.000 0.490 33 V N 5.359 124.952 119.914 -0.534 0.000 2.448 33 V HA 0.262 4.381 4.120 -0.001 0.000 0.295 33 V C -0.112 175.794 176.094 -0.313 0.000 1.025 33 V CA -0.771 61.380 62.300 -0.250 0.000 0.859 33 V CB 1.798 33.543 31.823 -0.130 0.000 0.988 33 V HN 0.914 nan 8.190 nan 0.000 0.431 34 T N 4.485 119.004 114.554 -0.059 0.000 2.756 34 T HA 0.455 4.805 4.350 -0.001 0.000 0.290 34 T C -0.159 174.552 174.700 0.018 0.000 0.985 34 T CA -0.266 61.839 62.100 0.008 0.000 0.955 34 T CB 1.278 70.200 68.868 0.089 0.000 0.930 34 T HN 0.349 nan 8.240 nan 0.000 0.451 35 V N 4.898 124.815 119.914 0.004 0.000 2.498 35 V HA 0.379 4.498 4.120 -0.001 0.000 0.279 35 V C -0.077 176.034 176.094 0.028 0.000 1.048 35 V CA -0.753 61.559 62.300 0.019 0.000 0.967 35 V CB 1.242 33.064 31.823 -0.003 0.000 0.988 35 V HN 0.637 nan 8.190 nan 0.000 0.473 36 L N 5.482 126.730 121.223 0.041 0.000 2.298 36 L HA 0.685 5.024 4.340 -0.001 0.000 0.284 36 L C -0.687 176.208 176.870 0.042 0.000 1.013 36 L CA 0.531 55.395 54.840 0.040 0.000 0.824 36 L CB 1.093 43.178 42.059 0.043 0.000 1.221 36 L HN 0.739 nan 8.230 nan 0.000 0.418 37 D N 3.275 123.694 120.400 0.033 0.000 2.947 37 D HA 0.154 4.793 4.640 -0.001 0.000 0.224 37 D C -0.294 176.020 176.300 0.025 0.000 1.230 37 D CA -0.324 53.692 54.000 0.027 0.000 0.871 37 D CB 2.385 43.195 40.800 0.017 0.000 1.671 37 D HN 0.628 nan 8.370 nan 0.000 0.507 38 K N 2.797 123.212 120.400 0.024 0.000 2.418 38 K HA 0.180 4.499 4.320 -0.001 0.000 0.195 38 K C 0.533 177.142 176.600 0.016 0.000 1.035 38 K CA 0.096 56.400 56.287 0.028 0.000 1.003 38 K CB -0.017 32.508 32.500 0.042 0.000 0.793 38 K HN 0.551 nan 8.250 nan 0.000 0.494 39 L N 2.615 123.839 121.223 0.001 0.000 3.795 39 L HA -0.250 4.089 4.340 -0.001 0.000 0.489 39 L C 0.479 177.341 176.870 -0.014 0.000 1.259 39 L CA 0.372 55.207 54.840 -0.008 0.000 0.765 39 L CB -2.503 39.561 42.059 0.008 0.000 1.519 39 L HN 0.455 nan 8.230 nan 0.000 0.842 40 T N -2.817 111.709 114.554 -0.047 0.000 2.681 40 T HA 0.101 4.450 4.350 -0.001 0.000 0.333 40 T C 1.309 175.957 174.700 -0.086 0.000 1.049 40 T CA 0.487 62.563 62.100 -0.040 0.000 1.002 40 T CB 0.242 69.062 68.868 -0.079 0.000 1.161 40 T HN 0.414 nan 8.240 nan 0.000 0.519 41 Y N -0.236 120.046 120.300 -0.030 0.000 2.241 41 Y HA 0.008 4.558 4.550 -0.001 0.000 0.286 41 Y C 2.416 178.284 175.900 -0.055 0.000 1.166 41 Y CA 0.969 59.050 58.100 -0.032 0.000 1.203 41 Y CB -1.205 37.220 38.460 -0.058 0.000 0.977 41 Y HN 0.606 nan 8.280 nan 0.000 0.529 42 A N 1.194 123.279 122.820 -1.225 0.000 2.081 42 A HA 0.314 4.633 4.320 -0.001 0.000 0.214 42 A C 1.714 179.152 177.584 -0.244 0.000 1.158 42 A CA 0.422 51.948 52.037 -0.853 0.000 0.724 42 A CB -1.049 17.371 19.000 -0.967 0.000 0.826 42 A HN 0.548 nan 8.150 nan 0.000 0.463 43 G N -0.012 108.678 108.800 -0.182 0.000 2.415 43 G HA2 0.420 4.379 3.960 -0.001 0.000 0.269 43 G HA3 0.420 4.379 3.960 -0.001 0.000 0.269 43 G C -0.675 174.233 174.900 0.012 0.000 1.209 43 G CA -0.270 44.804 45.100 -0.043 0.000 0.835 43 G HN 0.195 nan 8.290 nan 0.000 0.534 44 N N 0.966 119.708 118.700 0.071 0.000 2.549 44 N HA 0.092 4.831 4.740 -0.001 0.000 0.290 44 N C 0.716 176.299 175.510 0.122 0.000 1.122 44 N CA -0.687 52.418 53.050 0.092 0.000 0.885 44 N CB 1.975 40.541 38.487 0.130 0.000 1.455 44 N HN 0.492 nan 8.380 nan 0.000 0.521 45 K N 2.313 122.762 120.400 0.083 0.000 2.211 45 K HA -0.083 4.236 4.320 -0.001 0.000 0.204 45 K C 1.409 178.083 176.600 0.123 0.000 1.047 45 K CA 1.657 57.990 56.287 0.078 0.000 0.935 45 K CB 0.080 32.611 32.500 0.051 0.000 0.728 45 K HN 0.580 nan 8.250 nan 0.000 0.452 46 A N 1.192 124.124 122.820 0.187 0.000 2.070 46 A HA -0.155 4.164 4.320 -0.001 0.000 0.220 46 A C 1.450 179.255 177.584 0.368 0.000 1.159 46 A CA 1.572 53.783 52.037 0.290 0.000 0.656 46 A CB -0.434 18.797 19.000 0.385 0.000 0.800 46 A HN 0.377 nan 8.150 nan 0.000 0.453 47 N N -0.528 118.377 118.700 0.340 0.000 2.512 47 N HA 0.034 4.773 4.740 -0.001 0.000 0.183 47 N C 1.135 176.670 175.510 0.043 0.000 1.073 47 N CA 0.861 53.977 53.050 0.111 0.000 0.911 47 N CB -0.089 38.475 38.487 0.128 0.000 0.964 47 N HN 0.538 nan 8.380 nan 0.000 0.447 48 L N -0.791 120.478 121.223 0.076 0.000 2.749 48 L HA 0.186 4.525 4.340 -0.001 0.000 0.242 48 L C 1.848 178.691 176.870 -0.045 0.000 1.103 48 L CA 0.055 54.881 54.840 -0.023 0.000 0.906 48 L CB 0.214 42.237 42.059 -0.060 0.000 1.228 48 L HN -0.114 nan 8.230 nan 0.000 0.517 49 E N 1.752 121.972 120.200 0.033 0.000 2.114 49 E HA -0.261 4.088 4.350 -0.001 0.000 0.199 49 E C 2.143 178.728 176.600 -0.026 0.000 1.008 49 E CA 1.939 58.349 56.400 0.016 0.000 0.810 49 E CB -0.015 29.723 29.700 0.063 0.000 0.739 49 E HN 0.383 nan 8.360 nan 0.000 0.456 50 A N 0.606 123.422 122.820 -0.006 0.000 1.978 50 A HA -0.152 4.168 4.320 -0.001 0.000 0.220 50 A C 2.242 179.709 177.584 -0.195 0.000 1.170 50 A CA 1.787 53.793 52.037 -0.051 0.000 0.636 50 A CB -0.878 18.130 19.000 0.013 0.000 0.810 50 A HN 0.553 nan 8.150 nan 0.000 0.448 51 I N -3.509 116.867 120.570 -0.324 0.000 3.956 51 I HA 0.326 4.495 4.170 -0.001 0.000 0.333 51 I C -0.020 175.896 176.117 -0.335 0.000 1.302 51 I CA -0.409 60.551 61.300 -0.566 0.000 1.122 51 I CB -0.095 37.347 38.000 -0.929 0.000 1.013 51 I HN -0.025 nan 8.210 nan 0.000 0.405 52 L N 2.986 124.091 121.223 -0.196 0.000 2.453 52 L HA 0.537 4.876 4.340 -0.001 0.000 0.272 52 L C 0.818 177.649 176.870 -0.065 0.000 1.182 52 L CA 0.811 55.585 54.840 -0.111 0.000 0.858 52 L CB 0.520 42.539 42.059 -0.066 0.000 1.120 52 L HN 0.519 nan 8.230 nan 0.000 0.474 53 G N 1.913 110.700 108.800 -0.022 0.000 2.491 53 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.183 53 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.183 53 G C -0.321 174.617 174.900 0.064 0.000 1.221 53 G CA -0.275 44.836 45.100 0.018 0.000 0.996 53 G HN 0.429 nan 8.290 nan 0.000 0.474 54 D N -0.322 120.129 120.400 0.085 0.000 2.219 54 D HA 0.027 4.666 4.640 -0.001 0.000 0.205 54 D C 2.229 178.659 176.300 0.217 0.000 0.970 54 D CA 0.843 54.918 54.000 0.125 0.000 0.851 54 D CB 0.173 41.027 40.800 0.090 0.000 0.943 54 D HN 0.276 nan 8.370 nan 0.000 0.488 55 R N -0.240 120.356 120.500 0.159 0.000 2.189 55 R HA 0.133 4.473 4.340 -0.001 0.000 0.203 55 R C -0.342 175.874 176.300 -0.141 0.000 1.012 55 R CA 0.508 56.681 56.100 0.123 0.000 1.015 55 R CB 0.641 31.041 30.300 0.167 0.000 0.938 55 R HN -0.115 nan 8.270 nan 0.000 0.472 56 V N 1.067 120.920 119.914 -0.103 0.000 2.569 56 V HA 0.335 4.454 4.120 -0.001 0.000 0.301 56 V C -1.060 174.973 176.094 -0.101 0.000 1.044 56 V CA -0.989 61.193 62.300 -0.197 0.000 0.874 56 V CB 1.629 33.356 31.823 -0.159 0.000 1.002 56 V HN 0.151 nan 8.190 nan 0.000 0.424 57 E N 3.475 123.620 120.200 -0.092 0.000 2.183 57 E HA 0.628 4.977 4.350 -0.001 0.000 0.271 57 E C -1.628 174.966 176.600 -0.009 0.000 0.919 57 E CA -0.908 55.494 56.400 0.005 0.000 0.781 57 E CB 2.165 31.924 29.700 0.099 0.000 1.140 57 E HN 0.571 nan 8.360 nan 0.000 0.402 58 L N 5.239 126.461 121.223 -0.001 0.000 2.272 58 L HA 0.378 4.717 4.340 -0.001 0.000 0.289 58 L C -1.488 175.392 176.870 0.017 0.000 1.032 58 L CA -0.525 54.317 54.840 0.004 0.000 0.810 58 L CB 1.472 43.531 42.059 -0.001 0.000 1.205 58 L HN 0.342 nan 8.230 nan 0.000 0.422 59 V N 6.204 126.131 119.914 0.021 0.000 2.357 59 V HA 0.370 4.490 4.120 -0.001 0.000 0.284 59 V C -0.229 175.879 176.094 0.024 0.000 1.018 59 V CA -0.768 61.547 62.300 0.025 0.000 0.841 59 V CB 1.687 33.527 31.823 0.028 0.000 0.991 59 V HN 0.506 nan 8.190 nan 0.000 0.437 60 V N 5.174 125.102 119.914 0.023 0.000 2.408 60 V HA 0.844 4.964 4.120 -0.001 0.000 0.267 60 V C 0.802 176.913 176.094 0.028 0.000 1.047 60 V CA 0.695 63.010 62.300 0.024 0.000 0.937 60 V CB 0.547 32.383 31.823 0.022 0.000 0.999 60 V HN 1.103 nan 8.190 nan 0.000 0.472 61 G N 3.705 112.525 108.800 0.032 0.000 2.441 61 G HA2 0.364 4.323 3.960 -0.001 0.000 0.294 61 G HA3 0.364 4.323 3.960 -0.001 0.000 0.294 61 G C -2.103 172.826 174.900 0.047 0.000 1.393 61 G CA -0.589 44.534 45.100 0.038 0.000 0.796 61 G HN 0.465 nan 8.290 nan 0.000 0.494 62 D N -0.025 120.409 120.400 0.057 0.000 2.193 62 D HA 0.340 4.979 4.640 -0.001 0.000 0.244 62 D C 1.964 178.290 176.300 0.044 0.000 1.064 62 D CA -0.680 53.364 54.000 0.074 0.000 0.845 62 D CB 1.618 42.492 40.800 0.123 0.000 1.148 62 D HN 0.479 nan 8.370 nan 0.000 0.464 63 I N 0.911 121.500 120.570 0.031 0.000 2.700 63 I HA -0.061 4.108 4.170 -0.001 0.000 0.261 63 I C 1.435 177.523 176.117 -0.049 0.000 1.219 63 I CA 0.856 62.155 61.300 -0.002 0.000 1.463 63 I CB -0.097 37.916 38.000 0.023 0.000 1.092 63 I HN 0.228 nan 8.210 nan 0.000 0.452 64 A N 0.465 123.251 122.820 -0.057 0.000 2.251 64 A HA -0.006 4.313 4.320 -0.001 0.000 0.209 64 A C 0.841 178.432 177.584 0.012 0.000 1.187 64 A CA 0.186 52.179 52.037 -0.072 0.000 0.823 64 A CB -0.440 18.433 19.000 -0.211 0.000 0.846 64 A HN 0.471 nan 8.150 nan 0.000 0.486 65 D N 0.662 121.078 120.400 0.027 0.000 2.453 65 D HA 0.473 5.112 4.640 -0.001 0.000 0.223 65 D C 1.194 177.500 176.300 0.010 0.000 1.183 65 D CA 0.445 54.467 54.000 0.036 0.000 0.933 65 D CB 0.868 41.694 40.800 0.044 0.000 1.038 65 D HN 0.140 nan 8.370 nan 0.000 0.513 66 A N 3.928 126.750 122.820 0.004 0.000 1.933 66 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 66 A C 1.947 179.532 177.584 0.002 0.000 1.175 66 A CA 1.462 53.490 52.037 -0.016 0.000 0.628 66 A CB -0.365 18.623 19.000 -0.020 0.000 0.814 66 A HN 0.673 nan 8.150 nan 0.000 0.444 67 E N -0.693 119.516 120.200 0.014 0.000 2.072 67 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 67 E C 1.904 178.516 176.600 0.020 0.000 0.985 67 E CA 1.243 57.655 56.400 0.020 0.000 0.801 67 E CB -0.176 29.537 29.700 0.022 0.000 0.750 67 E HN 0.459 nan 8.360 nan 0.000 0.452 68 L N 0.411 121.644 121.223 0.018 0.000 2.027 68 L HA -0.120 4.220 4.340 -0.001 0.000 0.206 68 L C 2.252 179.127 176.870 0.009 0.000 1.074 68 L CA 1.347 56.196 54.840 0.015 0.000 0.745 68 L CB -0.535 41.535 42.059 0.019 0.000 0.898 68 L HN 0.035 nan 8.230 nan 0.000 0.433 69 V N 0.111 120.028 119.914 0.005 0.000 2.392 69 V HA -0.327 3.792 4.120 -0.001 0.000 0.249 69 V C 2.330 178.430 176.094 0.010 0.000 1.059 69 V CA 2.032 64.331 62.300 -0.001 0.000 1.051 69 V CB -0.801 31.009 31.823 -0.022 0.000 0.658 69 V HN 0.611 nan 8.190 nan 0.000 0.455 70 D N -0.082 120.339 120.400 0.036 0.000 2.117 70 D HA -0.228 4.411 4.640 -0.001 0.000 0.197 70 D C 2.240 178.552 176.300 0.021 0.000 0.987 70 D CA 1.549 55.609 54.000 0.100 0.000 0.829 70 D CB -0.157 40.710 40.800 0.113 0.000 0.961 70 D HN 0.376 nan 8.370 nan 0.000 0.460 71 K N -0.232 120.169 120.400 0.001 0.000 2.057 71 K HA -0.109 4.211 4.320 -0.001 0.000 0.207 71 K C 2.164 178.721 176.600 -0.072 0.000 1.049 71 K CA 1.009 57.279 56.287 -0.027 0.000 0.931 71 K CB -0.092 32.405 32.500 -0.005 0.000 0.714 71 K HN 0.228 nan 8.250 nan 0.000 0.440 72 L N 0.146 121.335 121.223 -0.056 0.000 2.072 72 L HA -0.052 4.287 4.340 -0.001 0.000 0.205 72 L C 2.609 179.407 176.870 -0.120 0.000 1.079 72 L CA 1.012 55.817 54.840 -0.058 0.000 0.752 72 L CB -0.511 41.538 42.059 -0.017 0.000 0.906 72 L HN 0.234 nan 8.230 nan 0.000 0.436 73 A N 0.217 122.940 122.820 -0.162 0.000 2.015 73 A HA -0.047 4.272 4.320 -0.001 0.000 0.219 73 A C 2.461 179.668 177.584 -0.629 0.000 1.163 73 A CA 1.363 53.253 52.037 -0.245 0.000 0.646 73 A CB -0.509 18.441 19.000 -0.083 0.000 0.806 73 A HN 0.377 nan 8.150 nan 0.000 0.448 74 A N -0.415 121.917 122.820 -0.814 0.000 2.121 74 A HA -0.050 4.269 4.320 -0.001 0.000 0.218 74 A C 1.796 179.136 177.584 -0.406 0.000 1.154 74 A CA 1.441 52.897 52.037 -0.969 0.000 0.679 74 A CB -0.220 18.468 19.000 -0.521 0.000 0.795 74 A HN 0.510 nan 8.150 nan 0.000 0.458 75 K N -0.894 119.355 120.400 -0.251 0.000 2.414 75 K HA 0.452 4.772 4.320 -0.001 0.000 0.204 75 K C 0.094 176.657 176.600 -0.062 0.000 1.026 75 K CA 0.284 56.500 56.287 -0.117 0.000 1.108 75 K CB 0.745 33.198 32.500 -0.078 0.000 0.855 75 K HN 0.372 nan 8.250 nan 0.000 0.517 76 A N 1.545 124.319 122.820 -0.077 0.000 2.354 76 A HA 0.335 4.654 4.320 -0.001 0.000 0.321 76 A C -0.398 177.203 177.584 0.028 0.000 1.125 76 A CA -0.668 51.366 52.037 -0.004 0.000 0.799 76 A CB 0.815 19.809 19.000 -0.010 0.000 1.293 76 A HN 0.196 nan 8.150 nan 0.000 0.452 77 D N -0.771 119.677 120.400 0.081 0.000 2.433 77 D HA 0.503 5.143 4.640 -0.001 0.000 0.211 77 D C 0.067 176.396 176.300 0.049 0.000 1.114 77 D CA 0.702 54.782 54.000 0.134 0.000 0.837 77 D CB 0.542 41.485 40.800 0.239 0.000 0.984 77 D HN 0.858 nan 8.370 nan 0.000 0.505 78 A N -0.118 122.667 122.820 -0.058 0.000 2.597 78 A HA 0.649 4.969 4.320 -0.001 0.000 0.292 78 A C -1.841 175.673 177.584 -0.116 0.000 1.057 78 A CA -0.850 51.046 52.037 -0.235 0.000 0.674 78 A CB 0.921 19.509 19.000 -0.686 0.000 1.278 78 A HN 0.101 nan 8.150 nan 0.000 0.416 79 I N 1.145 121.635 120.570 -0.133 0.000 2.466 79 I HA 0.471 4.640 4.170 -0.001 0.000 0.289 79 I C -0.957 174.978 176.117 -0.305 0.000 1.026 79 I CA -0.984 60.239 61.300 -0.129 0.000 1.078 79 I CB 2.131 40.117 38.000 -0.023 0.000 1.249 79 I HN 0.333 nan 8.210 nan 0.000 0.429 80 V N 5.060 124.839 119.914 -0.225 0.000 2.357 80 V HA 0.228 4.347 4.120 -0.001 0.000 0.284 80 V C -0.515 175.382 176.094 -0.328 0.000 1.018 80 V CA -0.634 61.458 62.300 -0.346 0.000 0.841 80 V CB 1.067 32.760 31.823 -0.216 0.000 0.991 80 V HN 0.585 nan 8.190 nan 0.000 0.437 81 H N 4.459 123.105 119.070 -0.706 0.000 2.724 81 H HA 0.416 4.972 4.556 -0.001 0.000 0.278 81 H C -0.353 174.642 175.328 -0.554 0.000 1.159 81 H CA -0.583 55.163 56.048 -0.504 0.000 1.254 81 H CB 0.458 29.923 29.762 -0.494 0.000 1.412 81 H HN 0.600 nan 8.280 nan 0.000 0.488 82 Y N 2.547 122.587 120.300 -0.433 0.000 2.481 82 Y HA 0.350 4.899 4.550 -0.001 0.000 0.258 82 Y C 1.547 177.219 175.900 -0.381 0.000 1.103 82 Y CA 0.349 58.196 58.100 -0.422 0.000 1.287 82 Y CB 0.224 38.518 38.460 -0.276 0.000 1.108 82 Y HN 0.664 nan 8.280 nan 0.000 0.529 83 A N 1.508 124.222 122.820 -0.178 0.000 2.522 83 A HA 0.525 4.844 4.320 -0.001 0.000 0.256 83 A C 0.259 177.778 177.584 -0.108 0.000 1.086 83 A CA 0.711 52.713 52.037 -0.058 0.000 0.763 83 A CB -0.753 18.302 19.000 0.093 0.000 1.024 83 A HN 0.345 nan 8.150 nan 0.000 0.502 84 A N 2.878 125.672 122.820 -0.043 0.000 2.605 84 A HA 0.607 4.926 4.320 -0.001 0.000 0.294 84 A C -0.727 176.835 177.584 -0.035 0.000 1.062 84 A CA -0.741 51.294 52.037 -0.003 0.000 0.682 84 A CB 0.756 19.788 19.000 0.054 0.000 1.278 84 A HN 0.698 nan 8.150 nan 0.000 0.410 85 E N 1.360 121.481 120.200 -0.132 0.000 2.257 85 E HA 0.260 4.609 4.350 -0.001 0.000 0.278 85 E C 0.741 177.329 176.600 -0.021 0.000 1.049 85 E CA 0.662 56.834 56.400 -0.381 0.000 0.876 85 E CB 1.214 30.166 29.700 -1.246 0.000 1.035 85 E HN 0.730 nan 8.360 nan 0.000 0.419 86 S N 1.987 117.720 115.700 0.055 0.000 2.559 86 S HA 0.008 4.477 4.470 -0.001 0.000 0.226 86 S C 0.404 174.830 174.600 -0.291 0.000 1.000 86 S CA -0.215 57.958 58.200 -0.045 0.000 0.948 86 S CB 0.132 63.361 63.200 0.048 0.000 0.870 86 S HN 0.569 nan 8.310 nan 0.000 0.497 87 H N 1.547 120.612 119.070 -0.008 0.000 2.551 87 H HA 0.411 4.967 4.556 -0.001 0.000 0.321 87 H C 0.321 175.650 175.328 0.001 0.000 1.028 87 H CA -0.752 55.297 56.048 0.001 0.000 1.215 87 H CB 0.753 30.609 29.762 0.156 0.000 1.414 87 H HN 0.111 nan 8.280 nan 0.000 0.480 88 N N 3.591 122.145 118.700 -0.243 0.000 2.094 88 N HA -0.189 4.550 4.740 -0.001 0.000 0.191 88 N C 0.749 176.052 175.510 -0.344 0.000 1.023 88 N CA 1.347 54.267 53.050 -0.215 0.000 0.857 88 N CB 0.139 38.593 38.487 -0.055 0.000 1.013 88 N HN 0.734 nan 8.380 nan 0.000 0.426 89 D N 0.760 120.778 120.400 -0.636 0.000 2.144 89 D HA -0.072 4.567 4.640 -0.001 0.000 0.200 89 D C 1.431 177.579 176.300 -0.253 0.000 0.978 89 D CA 0.681 54.449 54.000 -0.388 0.000 0.833 89 D CB -0.329 40.341 40.800 -0.217 0.000 0.961 89 D HN 0.253 nan 8.370 nan 0.000 0.470 90 N N 0.711 119.286 118.700 -0.209 0.000 2.166 90 N HA -0.131 4.609 4.740 -0.001 0.000 0.186 90 N C 1.921 177.426 175.510 -0.008 0.000 1.019 90 N CA 1.159 54.231 53.050 0.037 0.000 0.856 90 N CB -0.436 38.212 38.487 0.269 0.000 0.993 90 N HN 0.189 nan 8.380 nan 0.000 0.426 91 S N 0.518 116.005 115.700 -0.355 0.000 2.423 91 S HA 0.014 4.483 4.470 -0.001 0.000 0.231 91 S C 1.967 176.349 174.600 -0.362 0.000 1.014 91 S CA 0.475 58.164 58.200 -0.851 0.000 0.965 91 S CB -0.446 61.921 63.200 -1.389 0.000 0.785 91 S HN 0.235 nan 8.310 nan 0.000 0.495 92 L N 1.081 122.165 121.223 -0.232 0.000 2.240 92 L HA 0.093 4.432 4.340 -0.001 0.000 0.211 92 L C 2.787 179.605 176.870 -0.088 0.000 1.106 92 L CA 0.780 55.537 54.840 -0.138 0.000 0.793 92 L CB -0.532 41.458 42.059 -0.115 0.000 0.927 92 L HN 0.332 nan 8.230 nan 0.000 0.446 93 N N -0.630 118.027 118.700 -0.072 0.000 2.290 93 N HA -0.086 4.653 4.740 -0.001 0.000 0.179 93 N C -0.046 175.459 175.510 -0.009 0.000 1.016 93 N CA 0.993 54.022 53.050 -0.035 0.000 0.871 93 N CB 0.393 38.861 38.487 -0.032 0.000 0.987 93 N HN 0.154 nan 8.380 nan 0.000 0.431 94 D N -1.077 119.333 120.400 0.016 0.000 2.318 94 D HA 0.219 4.859 4.640 -0.001 0.000 0.233 94 D C -2.339 174.044 176.300 0.138 0.000 1.348 94 D CA -1.278 52.761 54.000 0.065 0.000 0.983 94 D CB 1.308 42.154 40.800 0.078 0.000 1.416 94 D HN -0.069 nan 8.370 nan 0.000 0.558 95 P HA -0.073 nan 4.420 nan 0.000 0.226 95 P C 1.455 178.922 177.300 0.278 0.000 1.153 95 P CA 0.454 63.623 63.100 0.114 0.000 0.777 95 P CB 0.402 32.109 31.700 0.011 0.000 0.794 96 S N 1.021 116.844 115.700 0.204 0.000 2.365 96 S HA -0.092 4.378 4.470 -0.001 0.000 0.225 96 S C -0.385 174.349 174.600 0.224 0.000 1.039 96 S CA 1.843 60.148 58.200 0.175 0.000 1.033 96 S CB -1.748 61.515 63.200 0.105 0.000 0.887 96 S HN 0.158 nan 8.310 nan 0.000 0.447 97 P HA -0.015 nan 4.420 nan 0.000 0.223 97 P C 0.886 178.268 177.300 0.136 0.000 1.151 97 P CA 0.872 64.064 63.100 0.154 0.000 0.787 97 P CB -0.295 31.432 31.700 0.045 0.000 0.788 98 F N 0.044 120.094 119.950 0.166 0.000 2.146 98 F HA -0.114 4.412 4.527 -0.001 0.000 0.298 98 F C 2.566 178.465 175.800 0.165 0.000 1.096 98 F CA 0.948 59.053 58.000 0.174 0.000 1.275 98 F CB -1.102 37.997 39.000 0.164 0.000 1.008 98 F HN -0.219 nan 8.300 nan 0.000 0.480 99 I N -0.211 120.559 120.570 0.334 0.000 2.163 99 I HA -0.339 3.830 4.170 -0.001 0.000 0.243 99 I C 2.579 178.856 176.117 0.267 0.000 1.085 99 I CA 1.892 63.338 61.300 0.244 0.000 1.347 99 I CB -1.430 36.675 38.000 0.176 0.000 1.044 99 I HN 0.327 nan 8.210 nan 0.000 0.408 100 H N 0.731 119.895 119.070 0.156 0.000 2.293 100 H HA -0.132 4.424 4.556 -0.001 0.000 0.300 100 H C 2.055 177.459 175.328 0.126 0.000 1.082 100 H CA 2.328 58.453 56.048 0.128 0.000 1.308 100 H CB 0.315 30.131 29.762 0.091 0.000 1.375 100 H HN 0.204 nan 8.280 nan 0.000 0.495 101 T N 1.011 115.601 114.554 0.059 0.000 2.809 101 T HA -0.065 4.284 4.350 -0.001 0.000 0.260 101 T C 1.830 176.564 174.700 0.057 0.000 1.039 101 T CA 1.035 63.122 62.100 -0.021 0.000 1.141 101 T CB -0.081 68.817 68.868 0.050 0.000 0.869 101 T HN 0.383 nan 8.240 nan 0.000 0.437 102 N N 0.486 119.271 118.700 0.141 0.000 2.216 102 N HA 0.068 4.807 4.740 -0.001 0.000 0.183 102 N C 1.279 176.924 175.510 0.224 0.000 1.017 102 N CA 0.778 53.944 53.050 0.193 0.000 0.861 102 N CB -0.261 38.362 38.487 0.228 0.000 0.986 102 N HN 0.309 nan 8.380 nan 0.000 0.428 103 F N 0.826 120.810 119.950 0.055 0.000 2.390 103 F HA 0.220 4.747 4.527 -0.001 0.000 0.281 103 F C 1.882 177.681 175.800 -0.000 0.000 1.016 103 F CA 0.195 58.207 58.000 0.020 0.000 1.286 103 F CB -0.123 38.885 39.000 0.012 0.000 1.134 103 F HN -0.215 nan 8.300 nan 0.000 0.597 104 I N 0.897 121.513 120.570 0.075 0.000 2.286 104 I HA -0.178 3.992 4.170 -0.001 0.000 0.248 104 I C 2.699 178.762 176.117 -0.091 0.000 1.115 104 I CA 1.588 62.877 61.300 -0.017 0.000 1.392 104 I CB -2.287 35.732 38.000 0.031 0.000 1.065 104 I HN 0.321 nan 8.210 nan 0.000 0.418 105 G N 0.452 109.168 108.800 -0.139 0.000 2.421 105 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.216 105 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.216 105 G C 1.688 176.489 174.900 -0.165 0.000 1.171 105 G CA 1.394 46.414 45.100 -0.133 0.000 0.775 105 G HN 0.325 nan 8.290 nan 0.000 0.543 106 T N 0.028 114.499 114.554 -0.137 0.000 2.746 106 T HA -0.183 4.167 4.350 -0.001 0.000 0.267 106 T C 1.961 176.382 174.700 -0.465 0.000 1.039 106 T CA 1.387 63.332 62.100 -0.257 0.000 1.142 106 T CB -0.379 68.418 68.868 -0.117 0.000 0.866 106 T HN 0.390 nan 8.240 nan 0.000 0.444 107 Y N 2.295 122.215 120.300 -0.633 0.000 2.114 107 Y HA -0.239 4.310 4.550 -0.001 0.000 0.282 107 Y C 2.466 178.071 175.900 -0.492 0.000 1.165 107 Y CA 1.789 59.467 58.100 -0.703 0.000 1.148 107 Y CB -0.993 37.087 38.460 -0.634 0.000 0.972 107 Y HN 0.117 nan 8.280 nan 0.000 0.504 108 T N 1.370 115.596 114.554 -0.547 0.000 2.746 108 T HA -0.151 4.198 4.350 -0.001 0.000 0.267 108 T C 2.004 176.441 174.700 -0.439 0.000 1.039 108 T CA 1.766 63.550 62.100 -0.527 0.000 1.142 108 T CB -0.463 68.257 68.868 -0.246 0.000 0.866 108 T HN 0.340 nan 8.240 nan 0.000 0.444 109 L N 0.269 121.260 121.223 -0.386 0.000 2.109 109 L HA 0.035 4.375 4.340 -0.001 0.000 0.207 109 L C 2.430 179.037 176.870 -0.438 0.000 1.086 109 L CA 0.840 55.508 54.840 -0.288 0.000 0.760 109 L CB -0.562 41.379 42.059 -0.198 0.000 0.910 109 L HN 0.237 nan 8.230 nan 0.000 0.437 110 L N -0.550 120.231 121.223 -0.737 0.000 2.042 110 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 110 L C 2.735 179.318 176.870 -0.479 0.000 1.076 110 L CA 1.109 55.431 54.840 -0.863 0.000 0.749 110 L CB -0.490 40.806 42.059 -1.270 0.000 0.893 110 L HN 0.268 nan 8.230 nan 0.000 0.432 111 E N 0.049 119.965 120.200 -0.473 0.000 2.150 111 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 111 E C 2.259 178.735 176.600 -0.207 0.000 0.985 111 E CA 1.274 57.503 56.400 -0.285 0.000 0.814 111 E CB -0.118 29.329 29.700 -0.422 0.000 0.752 111 E HN 0.480 nan 8.360 nan 0.000 0.466 112 A N 1.403 124.116 122.820 -0.179 0.000 1.898 112 A HA -0.045 4.274 4.320 -0.001 0.000 0.216 112 A C 2.415 180.033 177.584 0.056 0.000 1.181 112 A CA 1.815 53.844 52.037 -0.012 0.000 0.620 112 A CB -0.487 18.535 19.000 0.037 0.000 0.819 112 A HN 0.258 nan 8.150 nan 0.000 0.442 113 A N -0.252 122.552 122.820 -0.027 0.000 1.933 113 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 113 A C 2.228 179.817 177.584 0.008 0.000 1.175 113 A CA 1.757 53.807 52.037 0.023 0.000 0.628 113 A CB -0.455 18.522 19.000 -0.039 0.000 0.814 113 A HN 0.580 nan 8.150 nan 0.000 0.444 114 R N -0.082 120.388 120.500 -0.050 0.000 2.075 114 R HA -0.115 4.224 4.340 -0.001 0.000 0.232 114 R C 2.258 178.480 176.300 -0.130 0.000 1.126 114 R CA 1.763 57.822 56.100 -0.069 0.000 0.963 114 R CB -0.280 29.951 30.300 -0.115 0.000 0.858 114 R HN 0.512 nan 8.270 nan 0.000 0.435 115 K N -0.495 119.784 120.400 -0.202 0.000 2.032 115 K HA -0.194 4.126 4.320 -0.001 0.000 0.209 115 K C 1.181 177.509 176.600 -0.453 0.000 1.048 115 K CA 1.737 57.796 56.287 -0.380 0.000 0.927 115 K CB -0.103 32.074 32.500 -0.538 0.000 0.712 115 K HN 0.314 nan 8.250 nan 0.000 0.441 116 Y N 0.147 120.428 120.300 -0.032 0.000 2.457 116 Y HA 0.059 4.609 4.550 -0.001 0.000 0.263 116 Y C -0.023 175.882 175.900 0.007 0.000 1.164 116 Y CA 0.133 58.228 58.100 -0.009 0.000 1.274 116 Y CB 0.464 38.923 38.460 -0.003 0.000 1.097 116 Y HN 0.227 nan 8.280 nan 0.000 0.523 117 D N 1.408 121.862 120.400 0.090 0.000 2.705 117 D HA -0.200 4.439 4.640 -0.001 0.000 0.240 117 D C -0.498 175.869 176.300 0.113 0.000 1.137 117 D CA 0.689 54.736 54.000 0.080 0.000 0.677 117 D CB -1.246 39.590 40.800 0.059 0.000 1.049 117 D HN 0.561 nan 8.370 nan 0.000 0.427 118 I N -3.124 117.521 120.570 0.124 0.000 2.863 118 I HA 0.685 4.854 4.170 -0.001 0.000 0.311 118 I C 0.539 176.715 176.117 0.100 0.000 1.026 118 I CA -1.561 59.808 61.300 0.116 0.000 1.077 118 I CB 1.380 39.445 38.000 0.108 0.000 1.262 118 I HN -0.124 nan 8.210 nan 0.000 0.461 119 R N 2.277 122.802 120.500 0.042 0.000 2.537 119 R HA 0.332 4.671 4.340 -0.001 0.000 0.280 119 R C -1.652 174.655 176.300 0.012 0.000 1.058 119 R CA 0.339 56.424 56.100 -0.026 0.000 1.057 119 R CB 0.248 30.367 30.300 -0.301 0.000 0.973 119 R HN 0.653 nan 8.270 nan 0.000 0.438 120 F N 4.405 124.305 119.950 -0.083 0.000 2.539 120 F HA 0.311 4.838 4.527 -0.001 0.000 0.318 120 F C -1.251 174.557 175.800 0.014 0.000 1.135 120 F CA -0.630 57.336 58.000 -0.056 0.000 0.915 120 F CB 1.276 40.251 39.000 -0.043 0.000 1.176 120 F HN 0.602 nan 8.300 nan 0.000 0.440 121 H N 5.823 124.544 119.070 -0.583 0.000 2.587 121 H HA 0.217 4.772 4.556 -0.001 0.000 0.325 121 H C -1.258 173.730 175.328 -0.567 0.000 1.012 121 H CA -0.682 55.114 56.048 -0.419 0.000 1.213 121 H CB 0.848 30.387 29.762 -0.371 0.000 1.431 121 H HN 0.753 nan 8.280 nan 0.000 0.492 122 H N 5.843 124.643 119.070 -0.449 0.000 2.652 122 H HA 0.173 4.729 4.556 -0.001 0.000 0.298 122 H C -0.894 174.074 175.328 -0.600 0.000 1.076 122 H CA -0.633 55.184 56.048 -0.385 0.000 1.360 122 H CB 0.924 30.743 29.762 0.096 0.000 1.421 122 H HN 0.322 nan 8.280 nan 0.000 0.464 123 V N 5.410 124.660 119.914 -1.106 0.000 2.368 123 V HA 0.120 4.240 4.120 -0.001 0.000 0.266 123 V C 0.446 176.086 176.094 -0.755 0.000 1.045 123 V CA -0.001 61.730 62.300 -0.948 0.000 0.899 123 V CB 0.879 32.013 31.823 -1.149 0.000 1.006 123 V HN 0.718 nan 8.190 nan 0.000 0.470 124 S N 3.353 118.774 115.700 -0.465 0.000 2.851 124 S HA 0.771 5.240 4.470 -0.001 0.000 0.317 124 S C -0.343 174.141 174.600 -0.194 0.000 1.144 124 S CA -0.264 57.739 58.200 -0.329 0.000 0.862 124 S CB 2.294 65.346 63.200 -0.247 0.000 1.259 124 S HN 0.793 nan 8.310 nan 0.000 0.564 125 T N -0.114 114.311 114.554 -0.214 0.000 2.906 125 T HA 0.367 4.717 4.350 -0.001 0.000 0.295 125 T C 0.117 174.649 174.700 -0.279 0.000 1.075 125 T CA -0.250 61.735 62.100 -0.192 0.000 1.005 125 T CB 1.168 69.965 68.868 -0.119 0.000 1.136 125 T HN 0.704 nan 8.240 nan 0.000 0.498 126 D N 1.654 121.921 120.400 -0.222 0.000 2.310 126 D HA -0.101 4.538 4.640 -0.001 0.000 0.212 126 D C 1.149 177.159 176.300 -0.484 0.000 0.965 126 D CA 1.002 54.889 54.000 -0.189 0.000 0.879 126 D CB -0.082 40.740 40.800 0.038 0.000 0.921 126 D HN 0.794 nan 8.370 nan 0.000 0.510 127 E N 0.435 120.296 120.200 -0.564 0.000 2.338 127 E HA -0.097 4.253 4.350 -0.001 0.000 0.197 127 E C 2.285 178.599 176.600 -0.477 0.000 1.007 127 E CA 0.952 57.043 56.400 -0.515 0.000 0.849 127 E CB -0.066 29.477 29.700 -0.261 0.000 0.774 127 E HN 0.436 nan 8.360 nan 0.000 0.506 128 V N -1.531 117.945 119.914 -0.730 0.000 2.720 128 V HA -0.243 3.876 4.120 -0.001 0.000 0.256 128 V C 1.496 177.027 176.094 -0.939 0.000 1.082 128 V CA 1.406 63.119 62.300 -0.979 0.000 1.101 128 V CB -1.012 29.907 31.823 -1.507 0.000 0.693 128 V HN 0.231 nan 8.190 nan 0.000 0.479 129 Y N 1.799 121.725 120.300 -0.623 0.000 2.466 129 Y HA 0.547 5.096 4.550 -0.001 0.000 0.272 129 Y C 1.835 177.547 175.900 -0.313 0.000 1.169 129 Y CA 0.310 58.061 58.100 -0.581 0.000 1.285 129 Y CB 0.123 37.810 38.460 -1.290 0.000 1.078 129 Y HN 0.586 nan 8.280 nan 0.000 0.523 130 G N 1.160 109.925 108.800 -0.058 0.000 2.499 130 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.232 130 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.232 130 G C -1.180 173.973 174.900 0.422 0.000 1.251 130 G CA -0.233 44.959 45.100 0.153 0.000 0.917 130 G HN 0.322 nan 8.290 nan 0.000 0.580 131 D N -0.032 120.578 120.400 0.351 0.000 2.299 131 D HA 0.731 5.370 4.640 -0.001 0.000 0.243 131 D C 0.033 176.493 176.300 0.267 0.000 0.982 131 D CA -0.698 53.477 54.000 0.292 0.000 0.924 131 D CB 1.460 42.323 40.800 0.106 0.000 1.238 131 D HN 0.697 nan 8.370 nan 0.000 0.484 132 L N -0.271 121.029 121.223 0.128 0.000 2.333 132 L HA 0.527 4.867 4.340 -0.001 0.000 0.263 132 L C -2.410 174.441 176.870 -0.031 0.000 1.014 132 L CA -2.306 52.552 54.840 0.030 0.000 0.820 132 L CB 2.476 44.479 42.059 -0.095 0.000 1.352 132 L HN 0.229 nan 8.230 nan 0.000 0.421 133 P HA 0.146 nan 4.420 nan 0.000 0.272 133 P C -0.623 176.641 177.300 -0.060 0.000 1.230 133 P CA -0.326 62.748 63.100 -0.043 0.000 0.788 133 P CB 0.430 32.111 31.700 -0.031 0.000 0.949 134 L N 1.829 123.018 121.223 -0.056 0.000 2.482 134 L HA 0.109 4.448 4.340 -0.001 0.000 0.273 134 L C 2.168 179.022 176.870 -0.027 0.000 1.228 134 L CA 0.034 54.844 54.840 -0.049 0.000 0.827 134 L CB 0.025 42.059 42.059 -0.041 0.000 1.099 134 L HN 0.426 nan 8.230 nan 0.000 0.494 135 R N 0.889 121.383 120.500 -0.010 0.000 2.096 135 R HA -0.181 4.158 4.340 -0.001 0.000 0.235 135 R C 1.939 178.286 176.300 0.078 0.000 1.127 135 R CA 1.809 57.927 56.100 0.030 0.000 0.968 135 R CB -0.181 30.148 30.300 0.048 0.000 0.861 135 R HN 0.757 nan 8.270 nan 0.000 0.440 136 E N 0.427 120.670 120.200 0.072 0.000 2.333 136 E HA -0.172 4.178 4.350 -0.001 0.000 0.198 136 E C 0.366 176.984 176.600 0.031 0.000 1.007 136 E CA 1.161 57.619 56.400 0.098 0.000 0.845 136 E CB 0.038 29.772 29.700 0.057 0.000 0.766 136 E HN 0.251 nan 8.360 nan 0.000 0.507 137 D N 0.616 121.013 120.400 -0.005 0.000 2.368 137 D HA 0.217 4.856 4.640 -0.001 0.000 0.218 137 D C -0.128 176.139 176.300 -0.055 0.000 1.112 137 D CA 0.105 54.087 54.000 -0.030 0.000 0.834 137 D CB 0.502 41.287 40.800 -0.025 0.000 0.953 137 D HN 0.193 nan 8.370 nan 0.000 0.505 138 L N 1.472 122.647 121.223 -0.081 0.000 2.346 138 L HA 0.272 4.611 4.340 -0.001 0.000 0.276 138 L C -1.354 175.404 176.870 -0.185 0.000 1.006 138 L CA -1.847 52.934 54.840 -0.099 0.000 0.817 138 L CB 2.579 44.597 42.059 -0.068 0.000 1.272 138 L HN -0.302 nan 8.230 nan 0.000 0.421 139 P HA -0.101 nan 4.420 nan 0.000 0.220 139 P C 0.982 178.159 177.300 -0.206 0.000 1.148 139 P CA 0.924 63.919 63.100 -0.174 0.000 0.803 139 P CB 0.320 31.963 31.700 -0.095 0.000 0.782 140 G N -2.270 106.445 108.800 -0.141 0.000 3.337 140 G HA2 0.026 3.985 3.960 -0.001 0.000 0.246 140 G HA3 0.026 3.985 3.960 -0.001 0.000 0.246 140 G C -0.230 174.673 174.900 0.004 0.000 1.131 140 G CA -0.252 44.806 45.100 -0.070 0.000 0.773 140 G HN 0.282 nan 8.290 nan 0.000 0.544 141 H N -1.534 117.526 119.070 -0.016 0.000 2.820 141 H HA -0.222 4.334 4.556 -0.001 0.000 0.295 141 H C 1.868 177.181 175.328 -0.025 0.000 1.187 141 H CA 0.850 56.887 56.048 -0.019 0.000 1.144 141 H CB -1.143 28.612 29.762 -0.012 0.000 1.354 141 H HN 0.922 nan 8.280 nan 0.000 0.395 142 G N -0.825 108.003 108.800 0.047 0.000 2.217 142 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.246 142 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.246 142 G C 0.904 175.806 174.900 0.003 0.000 0.990 142 G CA 0.393 45.498 45.100 0.008 0.000 0.627 142 G HN 0.462 nan 8.290 nan 0.000 0.522 143 E N 0.797 121.012 120.200 0.025 0.000 2.481 143 E HA 0.269 4.618 4.350 -0.001 0.000 0.198 143 E C 1.516 178.123 176.600 0.012 0.000 1.027 143 E CA 0.580 56.993 56.400 0.021 0.000 0.900 143 E CB 0.622 30.344 29.700 0.037 0.000 0.993 143 E HN 0.603 nan 8.360 nan 0.000 0.482 144 G N 2.904 111.705 108.800 0.002 0.000 2.528 144 G HA2 0.331 4.290 3.960 -0.001 0.000 0.289 144 G HA3 0.331 4.290 3.960 -0.001 0.000 0.289 144 G C -2.424 172.472 174.900 -0.007 0.000 1.192 144 G CA -1.099 43.999 45.100 -0.004 0.000 0.921 144 G HN -0.128 nan 8.290 nan 0.000 0.512 145 P HA 0.174 nan 4.420 nan 0.000 0.267 145 P C 0.811 178.110 177.300 -0.003 0.000 1.205 145 P CA 1.118 64.217 63.100 -0.002 0.000 0.765 145 P CB 1.052 32.753 31.700 0.001 0.000 0.828 146 G N 3.244 112.044 108.800 -0.001 0.000 2.179 146 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.260 146 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.260 146 G C 0.692 175.588 174.900 -0.007 0.000 0.977 146 G CA 0.121 45.226 45.100 0.009 0.000 0.641 146 G HN 0.582 nan 8.290 nan 0.000 0.533 147 E N -0.097 120.084 120.200 -0.033 0.000 2.479 147 E HA 0.161 4.510 4.350 -0.001 0.000 0.193 147 E C 0.930 177.454 176.600 -0.127 0.000 1.049 147 E CA 0.451 56.814 56.400 -0.063 0.000 0.870 147 E CB 0.303 29.976 29.700 -0.045 0.000 0.944 147 E HN 0.492 nan 8.360 nan 0.000 0.492 148 K N 0.194 120.517 120.400 -0.129 0.000 2.444 148 K HA 0.384 4.704 4.320 -0.001 0.000 0.252 148 K C -0.774 175.737 176.600 -0.148 0.000 0.993 148 K CA -0.743 55.406 56.287 -0.230 0.000 0.847 148 K CB 1.672 34.097 32.500 -0.125 0.000 1.340 148 K HN -0.135 nan 8.250 nan 0.000 0.446 149 F N 1.272 121.162 119.950 -0.099 0.000 2.471 149 F HA 0.149 4.675 4.527 -0.001 0.000 0.353 149 F C 1.278 176.934 175.800 -0.240 0.000 1.113 149 F CA -0.035 57.807 58.000 -0.263 0.000 1.262 149 F CB 1.048 39.823 39.000 -0.374 0.000 1.146 149 F HN 0.525 nan 8.300 nan 0.000 0.578 150 T N -0.981 113.517 114.554 -0.094 0.000 2.831 150 T HA 0.588 4.937 4.350 -0.001 0.000 0.287 150 T C 0.576 175.190 174.700 -0.143 0.000 1.070 150 T CA -0.453 61.601 62.100 -0.078 0.000 1.010 150 T CB 1.569 70.417 68.868 -0.033 0.000 1.264 150 T HN 0.566 nan 8.240 nan 0.000 0.532 151 A N -0.306 122.484 122.820 -0.050 0.000 2.172 151 A HA 0.105 4.424 4.320 -0.001 0.000 0.216 151 A C 1.635 179.216 177.584 -0.004 0.000 1.154 151 A CA 1.058 53.090 52.037 -0.008 0.000 0.701 151 A CB -0.876 18.098 19.000 -0.043 0.000 0.789 151 A HN 0.801 nan 8.150 nan 0.000 0.465 152 E N -0.375 119.806 120.200 -0.031 0.000 2.474 152 E HA 0.095 4.444 4.350 -0.001 0.000 0.195 152 E C 0.073 176.669 176.600 -0.008 0.000 1.039 152 E CA 0.116 56.505 56.400 -0.018 0.000 0.881 152 E CB 0.071 29.761 29.700 -0.018 0.000 0.970 152 E HN 0.367 nan 8.360 nan 0.000 0.486 153 T N 1.590 116.111 114.554 -0.055 0.000 2.901 153 T HA 0.058 4.408 4.350 -0.001 0.000 0.301 153 T C 0.368 175.166 174.700 0.163 0.000 1.012 153 T CA -0.493 61.586 62.100 -0.035 0.000 1.135 153 T CB 0.422 69.107 68.868 -0.305 0.000 0.936 153 T HN 0.016 nan 8.240 nan 0.000 0.539 154 N N 1.541 120.337 118.700 0.160 0.000 2.407 154 N HA -0.019 4.720 4.740 -0.001 0.000 0.250 154 N C -0.711 175.026 175.510 0.379 0.000 1.236 154 N CA 0.164 53.329 53.050 0.193 0.000 0.879 154 N CB 0.092 38.654 38.487 0.125 0.000 1.088 154 N HN 0.378 nan 8.380 nan 0.000 0.450 155 Y N 1.733 122.072 120.300 0.065 0.000 2.425 155 Y HA 0.125 4.674 4.550 -0.001 0.000 0.331 155 Y C 0.979 176.865 175.900 -0.023 0.000 1.157 155 Y CA -0.246 57.831 58.100 -0.038 0.000 1.372 155 Y CB 0.276 38.679 38.460 -0.095 0.000 1.253 155 Y HN 0.510 nan 8.280 nan 0.000 0.536 156 N N 3.712 122.442 118.700 0.050 0.000 2.635 156 N HA 0.151 4.890 4.740 -0.001 0.000 0.252 156 N C -3.213 172.284 175.510 -0.023 0.000 1.589 156 N CA -1.242 51.826 53.050 0.031 0.000 0.828 156 N CB 0.747 39.277 38.487 0.073 0.000 1.403 156 N HN 0.167 nan 8.380 nan 0.000 0.518 157 P HA 0.189 nan 4.420 nan 0.000 0.271 157 P C 0.074 177.351 177.300 -0.038 0.000 1.218 157 P CA -0.051 62.984 63.100 -0.107 0.000 0.780 157 P CB 1.610 33.198 31.700 -0.186 0.000 0.901 158 S N 0.149 115.848 115.700 -0.002 0.000 2.483 158 S HA 0.050 4.520 4.470 -0.001 0.000 0.221 158 S C 1.099 175.702 174.600 0.005 0.000 1.030 158 S CA 0.231 58.445 58.200 0.024 0.000 0.925 158 S CB -0.046 63.199 63.200 0.075 0.000 0.795 158 S HN 0.764 nan 8.310 nan 0.000 0.511 159 S N 0.489 116.185 115.700 -0.007 0.000 2.715 159 S HA 0.536 5.005 4.470 -0.001 0.000 0.307 159 S C -2.697 171.861 174.600 -0.070 0.000 1.119 159 S CA -1.414 56.770 58.200 -0.026 0.000 0.937 159 S CB 1.351 64.558 63.200 0.011 0.000 1.150 159 S HN -0.191 nan 8.310 nan 0.000 0.521 160 P HA -0.084 nan 4.420 nan 0.000 0.216 160 P C 1.135 178.350 177.300 -0.142 0.000 1.150 160 P CA 0.986 63.998 63.100 -0.146 0.000 0.837 160 P CB -0.195 31.378 31.700 -0.212 0.000 0.786 161 Y N 1.423 121.528 120.300 -0.324 0.000 2.114 161 Y HA -0.232 4.318 4.550 -0.001 0.000 0.284 161 Y C 2.361 178.266 175.900 0.008 0.000 1.143 161 Y CA 2.341 60.373 58.100 -0.113 0.000 1.135 161 Y CB -1.118 37.303 38.460 -0.066 0.000 0.980 161 Y HN -0.001 nan 8.280 nan 0.000 0.499 162 S N -0.730 114.786 115.700 -0.307 0.000 2.428 162 S HA -0.126 4.344 4.470 -0.001 0.000 0.230 162 S C 2.058 176.454 174.600 -0.341 0.000 1.014 162 S CA 0.890 58.809 58.200 -0.468 0.000 0.957 162 S CB -1.064 62.014 63.200 -0.204 0.000 0.784 162 S HN 0.595 nan 8.310 nan 0.000 0.499 163 S N 2.285 117.862 115.700 -0.205 0.000 2.414 163 S HA -0.111 4.358 4.470 -0.001 0.000 0.227 163 S C 2.090 176.615 174.600 -0.124 0.000 1.022 163 S CA 1.179 59.287 58.200 -0.154 0.000 0.958 163 S CB -1.463 61.674 63.200 -0.105 0.000 0.797 163 S HN 0.787 nan 8.310 nan 0.000 0.493 164 T N 0.223 114.723 114.554 -0.090 0.000 2.857 164 T HA 0.076 4.425 4.350 -0.001 0.000 0.266 164 T C 1.805 176.514 174.700 0.015 0.000 1.048 164 T CA 0.631 62.738 62.100 0.012 0.000 1.139 164 T CB -0.309 68.644 68.868 0.142 0.000 0.874 164 T HN 0.154 nan 8.240 nan 0.000 0.455 165 K N 1.970 122.277 120.400 -0.155 0.000 2.002 165 K HA 0.123 4.442 4.320 -0.001 0.000 0.209 165 K C 2.800 179.337 176.600 -0.105 0.000 1.048 165 K CA 1.554 57.741 56.287 -0.166 0.000 0.930 165 K CB -1.206 31.040 32.500 -0.424 0.000 0.714 165 K HN 0.504 nan 8.250 nan 0.000 0.438 166 A N 1.611 124.293 122.820 -0.230 0.000 1.908 166 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 166 A C 2.458 180.083 177.584 0.067 0.000 1.181 166 A CA 2.467 54.369 52.037 -0.224 0.000 0.627 166 A CB -0.754 18.036 19.000 -0.349 0.000 0.818 166 A HN 0.341 nan 8.150 nan 0.000 0.445 167 A N 0.277 123.136 122.820 0.064 0.000 1.908 167 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 167 A C 2.546 180.324 177.584 0.325 0.000 1.181 167 A CA 2.603 54.740 52.037 0.167 0.000 0.627 167 A CB -1.072 17.932 19.000 0.008 0.000 0.818 167 A HN 1.100 nan 8.150 nan 0.000 0.445 168 S N 0.312 116.175 115.700 0.272 0.000 2.368 168 S HA -0.203 4.267 4.470 -0.001 0.000 0.225 168 S C 1.431 175.968 174.600 -0.105 0.000 1.030 168 S CA 1.566 59.819 58.200 0.089 0.000 0.999 168 S CB -0.618 62.681 63.200 0.165 0.000 0.844 168 S HN 0.497 nan 8.310 nan 0.000 0.459 169 D N 1.968 122.399 120.400 0.051 0.000 2.144 169 D HA -0.003 4.636 4.640 -0.001 0.000 0.199 169 D C 1.978 178.318 176.300 0.066 0.000 0.984 169 D CA 1.038 55.081 54.000 0.072 0.000 0.834 169 D CB -0.465 40.518 40.800 0.306 0.000 0.955 169 D HN 0.393 nan 8.370 nan 0.000 0.465 170 L N 0.744 122.044 121.223 0.128 0.000 2.093 170 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 170 L C 2.522 179.443 176.870 0.086 0.000 1.085 170 L CA 0.836 55.729 54.840 0.090 0.000 0.755 170 L CB -0.583 41.545 42.059 0.115 0.000 0.904 170 L HN 0.144 nan 8.230 nan 0.000 0.435 171 I N -3.583 117.024 120.570 0.062 0.000 2.439 171 I HA -0.122 4.047 4.170 -0.001 0.000 0.251 171 I C 2.374 178.469 176.117 -0.037 0.000 1.139 171 I CA 0.733 62.054 61.300 0.035 0.000 1.438 171 I CB -0.496 37.373 38.000 -0.219 0.000 1.085 171 I HN -0.116 nan 8.210 nan 0.000 0.427 172 V N 2.000 121.808 119.914 -0.177 0.000 2.287 172 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 172 V C 2.712 178.833 176.094 0.045 0.000 1.053 172 V CA 2.329 64.537 62.300 -0.154 0.000 1.027 172 V CB -0.903 30.793 31.823 -0.211 0.000 0.646 172 V HN 0.441 nan 8.190 nan 0.000 0.447 173 K N 0.166 120.596 120.400 0.050 0.000 2.097 173 K HA -0.081 4.238 4.320 -0.001 0.000 0.206 173 K C 2.267 178.919 176.600 0.086 0.000 1.049 173 K CA 1.410 57.733 56.287 0.060 0.000 0.933 173 K CB -0.413 32.096 32.500 0.016 0.000 0.717 173 K HN 0.479 nan 8.250 nan 0.000 0.442 174 A N 0.710 123.613 122.820 0.138 0.000 1.969 174 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 174 A C 1.807 179.463 177.584 0.121 0.000 1.169 174 A CA 0.767 52.873 52.037 0.113 0.000 0.635 174 A CB -0.725 18.378 19.000 0.171 0.000 0.810 174 A HN 0.451 nan 8.150 nan 0.000 0.445 175 W N 0.028 121.306 121.300 -0.038 0.000 2.402 175 W HA -0.128 4.532 4.660 -0.001 0.000 0.286 175 W C 2.031 178.569 176.519 0.031 0.000 1.221 175 W CA 1.230 58.609 57.345 0.058 0.000 1.257 175 W CB -0.055 29.433 29.460 0.048 0.000 1.120 175 W HN 0.215 nan 8.180 nan 0.000 0.551 176 V N 0.511 120.542 119.914 0.195 0.000 2.261 176 V HA -0.320 3.800 4.120 -0.001 0.000 0.246 176 V C 2.303 178.407 176.094 0.018 0.000 1.047 176 V CA 2.287 64.647 62.300 0.100 0.000 1.015 176 V CB -0.915 30.959 31.823 0.084 0.000 0.642 176 V HN 0.111 nan 8.190 nan 0.000 0.446 177 R N -0.265 120.216 120.500 -0.031 0.000 2.090 177 R HA -0.098 4.241 4.340 -0.001 0.000 0.228 177 R C 2.318 178.513 176.300 -0.175 0.000 1.110 177 R CA 1.771 57.819 56.100 -0.086 0.000 0.973 177 R CB -0.184 30.064 30.300 -0.086 0.000 0.869 177 R HN 0.467 nan 8.270 nan 0.000 0.440 178 S N -0.967 114.534 115.700 -0.332 0.000 2.439 178 S HA 0.127 4.596 4.470 -0.001 0.000 0.224 178 S C 0.896 175.115 174.600 -0.635 0.000 1.029 178 S CA 0.559 58.378 58.200 -0.636 0.000 0.946 178 S CB 0.209 62.732 63.200 -1.129 0.000 0.797 178 S HN 0.342 nan 8.310 nan 0.000 0.504 179 F N -0.088 119.751 119.950 -0.184 0.000 2.767 179 F HA 0.328 4.855 4.527 -0.001 0.000 0.323 179 F C 1.561 177.316 175.800 -0.075 0.000 1.091 179 F CA -0.027 57.872 58.000 -0.168 0.000 1.192 179 F CB 0.838 39.678 39.000 -0.266 0.000 1.056 179 F HN 0.265 nan 8.300 nan 0.000 0.571 180 G N 1.694 110.554 108.800 0.099 0.000 2.160 180 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.251 180 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.251 180 G C 0.122 175.085 174.900 0.104 0.000 1.008 180 G CA 0.052 45.200 45.100 0.079 0.000 0.724 180 G HN 0.115 nan 8.290 nan 0.000 0.514 181 V N 0.178 120.180 119.914 0.148 0.000 2.694 181 V HA 0.070 4.189 4.120 -0.001 0.000 0.306 181 V C 1.334 177.498 176.094 0.117 0.000 1.054 181 V CA 0.842 63.223 62.300 0.135 0.000 1.161 181 V CB 1.006 32.929 31.823 0.167 0.000 0.916 181 V HN 0.379 nan 8.190 nan 0.000 0.490 182 K N 4.127 124.595 120.400 0.114 0.000 2.502 182 K HA 0.478 4.798 4.320 -0.001 0.000 0.244 182 K C 0.070 176.758 176.600 0.147 0.000 1.249 182 K CA 0.001 56.358 56.287 0.117 0.000 1.193 182 K CB 0.315 32.882 32.500 0.111 0.000 1.674 182 K HN 0.782 nan 8.250 nan 0.000 0.302 183 A N 1.225 124.143 122.820 0.163 0.000 2.325 183 A HA 0.604 4.923 4.320 -0.001 0.000 0.333 183 A C 0.110 177.809 177.584 0.192 0.000 1.155 183 A CA -0.568 51.609 52.037 0.233 0.000 0.814 183 A CB 0.917 20.070 19.000 0.254 0.000 1.206 183 A HN 0.416 nan 8.150 nan 0.000 0.482 184 T N -1.060 113.627 114.554 0.223 0.000 2.907 184 T HA 0.798 5.147 4.350 -0.001 0.000 0.290 184 T C -0.511 174.410 174.700 0.369 0.000 1.066 184 T CA -0.546 61.688 62.100 0.223 0.000 1.012 184 T CB 1.115 70.042 68.868 0.099 0.000 1.184 184 T HN 0.478 nan 8.240 nan 0.000 0.522 185 I N 1.623 122.397 120.570 0.339 0.000 2.582 185 I HA 0.511 4.680 4.170 -0.001 0.000 0.292 185 I C -0.278 176.038 176.117 0.332 0.000 1.066 185 I CA -0.956 60.546 61.300 0.336 0.000 1.053 185 I CB 2.569 40.730 38.000 0.268 0.000 1.241 185 I HN 0.938 nan 8.210 nan 0.000 0.421 186 S N 3.423 119.292 115.700 0.281 0.000 2.503 186 S HA 0.628 5.097 4.470 -0.001 0.000 0.301 186 S C -0.895 173.731 174.600 0.043 0.000 1.087 186 S CA -0.910 57.407 58.200 0.195 0.000 1.042 186 S CB 1.637 64.978 63.200 0.234 0.000 1.043 186 S HN 0.603 nan 8.310 nan 0.000 0.489 187 N N 0.592 119.320 118.700 0.046 0.000 2.442 187 N HA 0.555 5.295 4.740 -0.001 0.000 0.274 187 N C -1.464 174.027 175.510 -0.031 0.000 1.002 187 N CA -0.441 52.604 53.050 -0.008 0.000 0.910 187 N CB 1.681 40.211 38.487 0.071 0.000 1.244 187 N HN 0.767 nan 8.380 nan 0.000 0.492 188 C N 2.101 121.323 119.300 -0.129 0.000 2.529 188 C HA 0.719 5.178 4.460 -0.001 0.000 0.329 188 C C 0.775 175.681 174.990 -0.140 0.000 1.194 188 C CA -0.390 58.496 59.018 -0.220 0.000 1.779 188 C CB 0.384 27.747 27.740 -0.629 0.000 2.322 188 C HN 0.884 nan 8.230 nan 0.000 0.500 189 S N 3.855 119.502 115.700 -0.089 0.000 2.641 189 S HA 0.275 4.744 4.470 -0.001 0.000 0.261 189 S C -0.175 174.389 174.600 -0.060 0.000 1.257 189 S CA -0.267 57.901 58.200 -0.054 0.000 0.983 189 S CB 0.023 63.225 63.200 0.004 0.000 0.990 189 S HN 0.818 nan 8.310 nan 0.000 0.572 190 N N 1.922 120.555 118.700 -0.111 0.000 2.414 190 N HA 0.103 4.842 4.740 -0.001 0.000 0.268 190 N C -0.252 175.388 175.510 0.216 0.000 1.286 190 N CA 0.461 53.452 53.050 -0.098 0.000 0.896 190 N CB -0.395 37.676 38.487 -0.694 0.000 1.093 190 N HN 0.518 nan 8.380 nan 0.000 0.480 191 N N 1.412 120.319 118.700 0.345 0.000 2.515 191 N HA 0.306 5.045 4.740 -0.001 0.000 0.279 191 N C -0.882 175.099 175.510 0.785 0.000 1.164 191 N CA -0.349 52.984 53.050 0.472 0.000 0.982 191 N CB 0.912 39.580 38.487 0.301 0.000 1.170 191 N HN 0.533 nan 8.380 nan 0.000 0.474 192 Y N -1.957 118.658 120.300 0.525 0.000 2.615 192 Y HA 0.788 5.338 4.550 -0.001 0.000 0.341 192 Y C -0.110 175.843 175.900 0.088 0.000 1.089 192 Y CA -0.769 57.537 58.100 0.344 0.000 1.049 192 Y CB 1.379 39.966 38.460 0.212 0.000 1.296 192 Y HN 0.709 nan 8.280 nan 0.000 0.470 193 G N 0.364 109.097 108.800 -0.110 0.000 2.357 193 G HA2 0.293 4.252 3.960 -0.001 0.000 0.289 193 G HA3 0.293 4.252 3.960 -0.001 0.000 0.289 193 G C -3.503 171.208 174.900 -0.314 0.000 1.302 193 G CA -1.194 43.660 45.100 -0.408 0.000 0.936 193 G HN 0.552 nan 8.290 nan 0.000 0.513 194 P HA 0.434 nan 4.420 nan 0.000 0.269 194 P C -0.480 176.186 177.300 -1.056 0.000 1.215 194 P CA 0.794 63.005 63.100 -1.481 0.000 0.780 194 P CB -0.036 30.533 31.700 -1.884 0.000 0.898 195 Y N -2.435 116.797 120.300 -1.779 0.000 4.841 195 Y HA -0.248 4.302 4.550 -0.001 0.000 0.242 195 Y C 0.759 176.537 175.900 -0.204 0.000 1.002 195 Y CA 0.474 58.003 58.100 -0.951 0.000 2.011 195 Y CB -2.216 35.993 38.460 -0.418 0.000 1.554 195 Y HN 0.412 nan 8.280 nan 0.000 0.618 196 Q N 1.104 120.630 119.800 -0.456 0.000 2.304 196 Q HA 0.196 4.535 4.340 -0.001 0.000 0.260 196 Q C 0.287 176.399 176.000 0.187 0.000 0.965 196 Q CA -0.535 54.878 55.803 -0.650 0.000 0.898 196 Q CB 0.536 28.474 28.738 -1.333 0.000 1.196 196 Q HN 0.377 nan 8.270 nan 0.000 0.402 197 H N 3.092 122.267 119.070 0.175 0.000 3.001 197 H HA -0.057 4.498 4.556 -0.001 0.000 0.334 197 H C 1.092 176.492 175.328 0.120 0.000 1.034 197 H CA 0.747 56.930 56.048 0.224 0.000 1.420 197 H CB 0.556 30.404 29.762 0.144 0.000 1.405 197 H HN 0.700 nan 8.280 nan 0.000 0.593 198 I N 1.880 122.332 120.570 -0.196 0.000 3.334 198 I HA -0.058 4.111 4.170 -0.001 0.000 0.282 198 I C 1.417 177.551 176.117 0.028 0.000 1.313 198 I CA 0.959 62.178 61.300 -0.135 0.000 1.396 198 I CB -0.366 37.515 38.000 -0.199 0.000 1.054 198 I HN 0.729 nan 8.210 nan 0.000 0.495 199 E N 1.628 121.978 120.200 0.249 0.000 2.285 199 E HA -0.020 4.329 4.350 -0.001 0.000 0.194 199 E C 0.404 177.086 176.600 0.137 0.000 0.997 199 E CA 0.247 56.806 56.400 0.265 0.000 0.845 199 E CB 0.089 29.878 29.700 0.148 0.000 0.782 199 E HN 0.395 nan 8.360 nan 0.000 0.491 200 K N 0.453 120.890 120.400 0.061 0.000 2.090 200 K HA 0.077 4.396 4.320 -0.001 0.000 0.250 200 K C 0.598 177.271 176.600 0.121 0.000 1.004 200 K CA -0.507 55.834 56.287 0.090 0.000 0.919 200 K CB 0.460 33.020 32.500 0.100 0.000 1.045 200 K HN -0.026 nan 8.250 nan 0.000 0.471 201 F N 1.794 121.769 119.950 0.041 0.000 2.025 201 F HA -0.225 4.301 4.527 -0.001 0.000 0.297 201 F C 1.913 177.643 175.800 -0.118 0.000 1.132 201 F CA 1.631 59.612 58.000 -0.032 0.000 1.191 201 F CB -0.369 38.679 39.000 0.080 0.000 0.963 201 F HN 0.469 nan 8.300 nan 0.000 0.481 202 I N 0.946 121.315 120.570 -0.335 0.000 2.142 202 I HA -0.223 3.946 4.170 -0.001 0.000 0.240 202 I C -0.508 175.269 176.117 -0.566 0.000 1.078 202 I CA 1.537 62.465 61.300 -0.620 0.000 1.343 202 I CB -1.845 35.862 38.000 -0.488 0.000 1.046 202 I HN 0.153 nan 8.210 nan 0.000 0.405 203 P HA -0.175 nan 4.420 nan 0.000 0.218 203 P C 1.508 178.432 177.300 -0.628 0.000 1.149 203 P CA 1.442 64.060 63.100 -0.804 0.000 0.817 203 P CB -0.242 31.047 31.700 -0.685 0.000 0.785 204 R N 0.005 120.277 120.500 -0.380 0.000 2.091 204 R HA -0.176 4.164 4.340 -0.001 0.000 0.238 204 R C 2.333 178.435 176.300 -0.330 0.000 1.136 204 R CA 1.605 57.539 56.100 -0.278 0.000 0.959 204 R CB -0.297 29.932 30.300 -0.118 0.000 0.856 204 R HN 0.079 nan 8.270 nan 0.000 0.437 205 Q N 0.412 119.972 119.800 -0.400 0.000 2.049 205 Q HA -0.090 4.249 4.340 -0.001 0.000 0.198 205 Q C 2.250 178.041 176.000 -0.347 0.000 0.971 205 Q CA 1.361 56.949 55.803 -0.359 0.000 0.833 205 Q CB -0.326 28.129 28.738 -0.473 0.000 0.896 205 Q HN 0.440 nan 8.270 nan 0.000 0.434 206 I N 1.206 121.514 120.570 -0.437 0.000 2.163 206 I HA -0.296 3.873 4.170 -0.001 0.000 0.243 206 I C 2.372 178.256 176.117 -0.389 0.000 1.085 206 I CA 1.927 62.995 61.300 -0.388 0.000 1.347 206 I CB -0.668 37.055 38.000 -0.462 0.000 1.044 206 I HN 0.305 nan 8.210 nan 0.000 0.408 207 T N -2.178 112.011 114.554 -0.608 0.000 2.985 207 T HA -0.028 4.321 4.350 -0.001 0.000 0.266 207 T C 1.679 176.139 174.700 -0.399 0.000 1.076 207 T CA 0.885 62.488 62.100 -0.828 0.000 1.135 207 T CB -0.381 67.499 68.868 -1.645 0.000 0.890 207 T HN 0.163 nan 8.240 nan 0.000 0.480 208 N N 1.669 120.208 118.700 -0.269 0.000 2.084 208 N HA 0.073 4.812 4.740 -0.001 0.000 0.190 208 N C 1.769 177.245 175.510 -0.056 0.000 1.030 208 N CA 1.166 54.150 53.050 -0.109 0.000 0.849 208 N CB -0.502 37.930 38.487 -0.092 0.000 1.012 208 N HN 0.457 nan 8.380 nan 0.000 0.423 209 I N 0.486 121.004 120.570 -0.087 0.000 2.226 209 I HA -0.236 3.934 4.170 -0.001 0.000 0.245 209 I C 1.914 178.039 176.117 0.014 0.000 1.100 209 I CA 0.818 62.095 61.300 -0.039 0.000 1.374 209 I CB -0.188 37.773 38.000 -0.064 0.000 1.057 209 I HN 0.102 nan 8.210 nan 0.000 0.413 210 L N 0.325 121.569 121.223 0.036 0.000 2.131 210 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 210 L C 2.450 179.444 176.870 0.207 0.000 1.092 210 L CA 1.159 56.091 54.840 0.154 0.000 0.759 210 L CB -0.523 41.719 42.059 0.306 0.000 0.903 210 L HN 0.240 nan 8.230 nan 0.000 0.435 211 A N -0.670 122.278 122.820 0.215 0.000 2.251 211 A HA 0.324 4.643 4.320 -0.001 0.000 0.209 211 A C 1.611 179.258 177.584 0.105 0.000 1.187 211 A CA 0.596 52.755 52.037 0.203 0.000 0.823 211 A CB -0.300 18.859 19.000 0.265 0.000 0.846 211 A HN 0.477 nan 8.150 nan 0.000 0.486 212 G N -0.557 108.286 108.800 0.072 0.000 2.198 212 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.257 212 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.257 212 G C -0.064 174.859 174.900 0.038 0.000 1.042 212 G CA 0.516 45.643 45.100 0.046 0.000 0.791 212 G HN 0.497 nan 8.290 nan 0.000 0.502 213 I N -0.324 120.267 120.570 0.035 0.000 2.603 213 I HA 0.372 4.541 4.170 -0.001 0.000 0.300 213 I C 0.672 176.797 176.117 0.015 0.000 1.017 213 I CA -1.080 60.237 61.300 0.029 0.000 1.098 213 I CB 1.596 39.619 38.000 0.037 0.000 1.279 213 I HN -0.129 nan 8.210 nan 0.000 0.437 214 K N 5.211 125.623 120.400 0.020 0.000 2.412 214 K HA 0.230 4.549 4.320 -0.001 0.000 0.281 214 K C -2.341 174.272 176.600 0.022 0.000 1.027 214 K CA -1.355 54.947 56.287 0.024 0.000 0.989 214 K CB 0.294 32.810 32.500 0.026 0.000 0.935 214 K HN 0.184 nan 8.250 nan 0.000 0.475 215 P HA -0.028 nan 4.420 nan 0.000 0.269 215 P C -0.865 176.477 177.300 0.071 0.000 1.217 215 P CA 0.267 63.368 63.100 0.002 0.000 0.783 215 P CB 0.506 32.191 31.700 -0.026 0.000 0.898 216 K N 1.778 122.211 120.400 0.055 0.000 2.507 216 K HA 0.472 4.791 4.320 -0.001 0.000 0.252 216 K C -1.167 175.529 176.600 0.159 0.000 0.943 216 K CA -0.754 55.601 56.287 0.113 0.000 0.808 216 K CB 1.795 34.338 32.500 0.072 0.000 1.142 216 K HN 0.283 nan 8.250 nan 0.000 0.426 217 L N 3.491 124.832 121.223 0.196 0.000 2.305 217 L HA 0.399 4.738 4.340 -0.001 0.000 0.284 217 L C -1.183 175.889 176.870 0.337 0.000 1.013 217 L CA -0.579 54.368 54.840 0.179 0.000 0.819 217 L CB 0.618 42.692 42.059 0.025 0.000 1.227 217 L HN 0.335 nan 8.230 nan 0.000 0.417 218 Y N 5.296 125.638 120.300 0.070 0.000 2.496 218 Y HA 0.473 5.022 4.550 -0.001 0.000 0.334 218 Y C 1.332 177.314 175.900 0.138 0.000 1.080 218 Y CA 0.144 58.296 58.100 0.088 0.000 1.355 218 Y CB 0.172 38.669 38.460 0.062 0.000 1.193 218 Y HN 0.894 nan 8.280 nan 0.000 0.523 219 G N 3.873 112.838 108.800 0.276 0.000 2.582 219 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.288 219 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.288 219 G C 0.870 175.948 174.900 0.297 0.000 1.247 219 G CA 0.353 45.581 45.100 0.212 0.000 0.972 219 G HN 0.545 nan 8.290 nan 0.000 0.557 220 E N 2.052 122.364 120.200 0.187 0.000 2.489 220 E HA 0.247 4.597 4.350 -0.001 0.000 0.193 220 E C 1.901 178.612 176.600 0.184 0.000 1.057 220 E CA 1.283 57.807 56.400 0.208 0.000 0.866 220 E CB -0.228 29.519 29.700 0.078 0.000 0.916 220 E HN 2.015 nan 8.360 nan 0.000 0.500 221 G N 2.931 111.808 108.800 0.129 0.000 2.176 221 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.252 221 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.252 221 G C 0.940 175.836 174.900 -0.005 0.000 1.024 221 G CA 0.878 46.005 45.100 0.046 0.000 0.755 221 G HN 0.424 nan 8.290 nan 0.000 0.507 222 K N -0.229 120.157 120.400 -0.022 0.000 2.432 222 K HA 0.029 4.348 4.320 -0.001 0.000 0.196 222 K C 0.636 177.174 176.600 -0.104 0.000 1.038 222 K CA 0.458 56.715 56.287 -0.048 0.000 0.986 222 K CB 0.012 32.488 32.500 -0.040 0.000 0.782 222 K HN 0.404 nan 8.250 nan 0.000 0.485 223 N N 1.173 119.773 118.700 -0.167 0.000 2.441 223 N HA 0.044 4.783 4.740 -0.001 0.000 0.251 223 N C -1.166 174.240 175.510 -0.173 0.000 1.242 223 N CA -0.098 52.800 53.050 -0.253 0.000 0.898 223 N CB 1.220 39.458 38.487 -0.416 0.000 1.100 223 N HN -0.098 nan 8.380 nan 0.000 0.443 224 V N 2.250 122.049 119.914 -0.192 0.000 2.487 224 V HA 0.474 4.594 4.120 -0.001 0.000 0.298 224 V C -0.127 175.864 176.094 -0.173 0.000 1.028 224 V CA -0.732 61.488 62.300 -0.133 0.000 0.860 224 V CB 1.211 32.966 31.823 -0.113 0.000 0.991 224 V HN 0.587 nan 8.190 nan 0.000 0.427 225 R N 2.146 122.550 120.500 -0.159 0.000 2.740 225 R HA 0.472 4.811 4.340 -0.001 0.000 0.282 225 R C -1.093 174.939 176.300 -0.447 0.000 0.969 225 R CA -0.837 55.060 56.100 -0.338 0.000 0.918 225 R CB 2.097 32.020 30.300 -0.629 0.000 1.175 225 R HN 0.658 nan 8.270 nan 0.000 0.464 226 D N 1.798 121.980 120.400 -0.363 0.000 2.443 226 D HA 0.182 4.821 4.640 -0.001 0.000 0.221 226 D C -0.784 175.405 176.300 -0.185 0.000 1.097 226 D CA -0.400 53.485 54.000 -0.191 0.000 0.865 226 D CB 0.356 41.127 40.800 -0.048 0.000 1.034 226 D HN 0.224 nan 8.370 nan 0.000 0.511 227 W N 4.073 125.415 121.300 0.069 0.000 2.316 227 W HA 0.454 5.113 4.660 -0.001 0.000 0.311 227 W C 0.455 177.186 176.519 0.353 0.000 1.217 227 W CA -0.701 56.762 57.345 0.196 0.000 1.199 227 W CB 0.940 30.394 29.460 -0.010 0.000 1.202 227 W HN 0.212 nan 8.180 nan 0.000 0.528 228 I N 2.504 123.468 120.570 0.658 0.000 2.582 228 I HA 0.261 4.431 4.170 -0.001 0.000 0.292 228 I C -0.544 175.804 176.117 0.385 0.000 1.066 228 I CA -1.168 60.443 61.300 0.519 0.000 1.053 228 I CB 1.511 39.705 38.000 0.323 0.000 1.241 228 I HN 0.442 nan 8.210 nan 0.000 0.421 229 H N 4.170 123.289 119.070 0.081 0.000 2.764 229 H HA 0.053 4.609 4.556 -0.001 0.000 0.341 229 H C 1.166 176.345 175.328 -0.248 0.000 1.072 229 H CA 0.975 56.740 56.048 -0.471 0.000 1.444 229 H CB 1.487 30.890 29.762 -0.599 0.000 1.458 229 H HN 0.721 nan 8.280 nan 0.000 0.572 230 T N 2.537 116.914 114.554 -0.295 0.000 2.822 230 T HA -0.209 4.140 4.350 -0.001 0.000 0.270 230 T C 1.518 176.216 174.700 -0.003 0.000 1.064 230 T CA 2.193 64.211 62.100 -0.136 0.000 1.131 230 T CB -0.280 68.356 68.868 -0.387 0.000 0.858 230 T HN 0.741 nan 8.240 nan 0.000 0.483 231 N N 0.228 118.961 118.700 0.055 0.000 2.166 231 N HA -0.107 4.632 4.740 -0.001 0.000 0.186 231 N C 1.367 176.924 175.510 0.079 0.000 1.019 231 N CA 1.283 54.305 53.050 -0.045 0.000 0.856 231 N CB -0.071 38.188 38.487 -0.380 0.000 0.993 231 N HN 0.434 nan 8.380 nan 0.000 0.426 232 D N -0.131 120.367 120.400 0.163 0.000 2.194 232 D HA -0.114 4.525 4.640 -0.001 0.000 0.204 232 D C 1.747 178.348 176.300 0.501 0.000 0.964 232 D CA 0.798 55.044 54.000 0.410 0.000 0.846 232 D CB -0.194 40.884 40.800 0.464 0.000 0.962 232 D HN 0.299 nan 8.370 nan 0.000 0.490 233 H N 0.973 120.157 119.070 0.190 0.000 2.353 233 H HA -0.002 4.553 4.556 -0.001 0.000 0.300 233 H C 1.918 177.290 175.328 0.073 0.000 1.090 233 H CA 1.458 57.557 56.048 0.084 0.000 1.327 233 H CB -0.089 29.686 29.762 0.023 0.000 1.383 233 H HN -0.099 nan 8.280 nan 0.000 0.508 234 S N -0.751 115.005 115.700 0.093 0.000 2.356 234 S HA -0.165 4.304 4.470 -0.001 0.000 0.223 234 S C 2.258 176.821 174.600 -0.061 0.000 1.032 234 S CA 1.855 60.090 58.200 0.059 0.000 1.005 234 S CB -0.476 62.709 63.200 -0.025 0.000 0.867 234 S HN 0.836 nan 8.310 nan 0.000 0.449 235 T N -0.120 114.402 114.554 -0.053 0.000 2.904 235 T HA 0.035 4.384 4.350 -0.001 0.000 0.267 235 T C 1.959 176.815 174.700 0.260 0.000 1.059 235 T CA 1.244 63.384 62.100 0.067 0.000 1.137 235 T CB -0.856 68.185 68.868 0.290 0.000 0.879 235 T HN 0.350 nan 8.240 nan 0.000 0.467 236 G N 1.378 110.236 108.800 0.097 0.000 2.433 236 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.216 236 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.216 236 G C 1.640 176.423 174.900 -0.196 0.000 1.186 236 G CA 0.961 45.770 45.100 -0.486 0.000 0.779 236 G HN 0.457 nan 8.290 nan 0.000 0.543 237 V N 0.010 119.914 119.914 -0.017 0.000 2.332 237 V HA -0.167 3.952 4.120 -0.001 0.000 0.248 237 V C 2.302 178.419 176.094 0.039 0.000 1.055 237 V CA 1.771 64.075 62.300 0.005 0.000 1.038 237 V CB -0.567 31.194 31.823 -0.103 0.000 0.651 237 V HN 0.625 nan 8.190 nan 0.000 0.450 238 W N 0.801 122.178 121.300 0.127 0.000 2.335 238 W HA -0.264 4.395 4.660 -0.001 0.000 0.311 238 W C 2.496 179.058 176.519 0.072 0.000 1.213 238 W CA 2.210 59.684 57.345 0.214 0.000 1.274 238 W CB -0.285 29.373 29.460 0.330 0.000 1.148 238 W HN 0.321 nan 8.180 nan 0.000 0.498 239 A N 0.623 123.493 122.820 0.084 0.000 1.908 239 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 239 A C 1.992 179.410 177.584 -0.277 0.000 1.181 239 A CA 2.141 54.152 52.037 -0.043 0.000 0.627 239 A CB -1.033 17.988 19.000 0.034 0.000 0.818 239 A HN 0.351 nan 8.150 nan 0.000 0.445 240 I N -1.114 119.212 120.570 -0.407 0.000 2.233 240 I HA -0.163 4.006 4.170 -0.001 0.000 0.243 240 I C 2.360 178.168 176.117 -0.515 0.000 1.093 240 I CA 0.901 61.849 61.300 -0.587 0.000 1.380 240 I CB -0.288 37.290 38.000 -0.703 0.000 1.067 240 I HN 0.377 nan 8.210 nan 0.000 0.413 241 L N 0.853 121.747 121.223 -0.549 0.000 2.013 241 L HA -0.246 4.093 4.340 -0.001 0.000 0.212 241 L C 2.583 179.288 176.870 -0.276 0.000 1.073 241 L CA 2.697 57.266 54.840 -0.452 0.000 0.753 241 L CB -0.944 40.834 42.059 -0.468 0.000 0.890 241 L HN 0.472 nan 8.230 nan 0.000 0.432 242 T N -4.867 109.450 114.554 -0.395 0.000 3.054 242 T HA 0.026 4.375 4.350 -0.001 0.000 0.259 242 T C 1.599 176.213 174.700 -0.143 0.000 1.092 242 T CA 0.791 62.738 62.100 -0.254 0.000 1.121 242 T CB -0.063 68.565 68.868 -0.401 0.000 0.912 242 T HN 0.389 nan 8.240 nan 0.000 0.489 243 K N 0.504 120.808 120.400 -0.160 0.000 2.481 243 K HA 0.312 4.632 4.320 -0.001 0.000 0.210 243 K C 1.127 177.662 176.600 -0.108 0.000 1.161 243 K CA -0.206 56.020 56.287 -0.101 0.000 1.023 243 K CB 1.045 33.502 32.500 -0.073 0.000 0.971 243 K HN 0.348 nan 8.250 nan 0.000 0.577 244 G N 1.657 110.346 108.800 -0.184 0.000 2.491 244 G HA2 0.066 4.025 3.960 -0.001 0.000 0.238 244 G HA3 0.066 4.025 3.960 -0.001 0.000 0.238 244 G C -0.451 174.490 174.900 0.068 0.000 1.277 244 G CA -0.216 44.802 45.100 -0.135 0.000 0.851 244 G HN 0.141 nan 8.290 nan 0.000 0.573 245 R N 0.864 121.494 120.500 0.216 0.000 2.389 245 R HA 0.173 4.513 4.340 -0.001 0.000 0.295 245 R C 0.430 176.812 176.300 0.137 0.000 1.075 245 R CA -0.757 55.435 56.100 0.153 0.000 1.005 245 R CB 0.691 31.077 30.300 0.143 0.000 0.987 245 R HN 0.382 nan 8.270 nan 0.000 0.452 246 M N 1.904 121.559 119.600 0.093 0.000 2.251 246 M HA 0.050 4.529 4.480 -0.001 0.000 0.343 246 M C 1.242 177.588 176.300 0.076 0.000 1.245 246 M CA 1.003 56.355 55.300 0.086 0.000 1.061 246 M CB 0.324 32.968 32.600 0.073 0.000 1.723 246 M HN 0.910 nan 8.290 nan 0.000 0.449 247 G N 2.322 111.173 108.800 0.085 0.000 2.205 247 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.261 247 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.261 247 G C 0.160 175.083 174.900 0.039 0.000 0.980 247 G CA 0.067 45.205 45.100 0.064 0.000 0.632 247 G HN 0.615 nan 8.290 nan 0.000 0.533 248 E N 0.674 120.894 120.200 0.034 0.000 2.318 248 E HA 0.528 4.877 4.350 -0.001 0.000 0.265 248 E C -0.107 176.438 176.600 -0.090 0.000 1.069 248 E CA -0.018 56.329 56.400 -0.089 0.000 0.893 248 E CB 1.116 30.690 29.700 -0.211 0.000 1.076 248 E HN 0.146 nan 8.360 nan 0.000 0.414 249 T N 2.030 116.464 114.554 -0.201 0.000 2.824 249 T HA 0.458 4.807 4.350 -0.001 0.000 0.280 249 T C -0.812 173.677 174.700 -0.353 0.000 0.995 249 T CA -0.373 61.666 62.100 -0.102 0.000 1.009 249 T CB 0.185 69.059 68.868 0.009 0.000 0.955 249 T HN 0.195 nan 8.240 nan 0.000 0.452 250 Y N 1.774 122.100 120.300 0.043 0.000 2.446 250 Y HA 0.598 5.148 4.550 -0.001 0.000 0.345 250 Y C -0.497 175.410 175.900 0.011 0.000 0.984 250 Y CA -1.292 56.812 58.100 0.007 0.000 1.058 250 Y CB 1.206 39.635 38.460 -0.051 0.000 1.220 250 Y HN 0.347 nan 8.280 nan 0.000 0.455 251 L N 4.251 125.560 121.223 0.143 0.000 2.322 251 L HA 0.537 4.876 4.340 -0.001 0.000 0.279 251 L C -0.551 176.326 176.870 0.011 0.000 1.036 251 L CA -0.535 54.361 54.840 0.093 0.000 0.807 251 L CB 1.136 43.261 42.059 0.109 0.000 1.226 251 L HN 0.477 nan 8.230 nan 0.000 0.433 252 I N 1.975 122.511 120.570 -0.056 0.000 2.436 252 I HA 0.795 4.965 4.170 -0.001 0.000 0.289 252 I C 0.239 176.347 176.117 -0.016 0.000 1.010 252 I CA -0.355 60.836 61.300 -0.182 0.000 1.098 252 I CB 1.862 39.672 38.000 -0.316 0.000 1.266 252 I HN 0.660 nan 8.210 nan 0.000 0.434 253 G N 3.323 112.214 108.800 0.152 0.000 2.601 253 G HA2 0.597 4.556 3.960 -0.001 0.000 0.291 253 G HA3 0.597 4.556 3.960 -0.001 0.000 0.291 253 G C -0.905 174.221 174.900 0.377 0.000 1.456 253 G CA -0.128 45.108 45.100 0.226 0.000 0.804 253 G HN 0.645 nan 8.290 nan 0.000 0.499 254 A N 0.144 123.148 122.820 0.306 0.000 2.609 254 A HA 0.579 4.898 4.320 -0.001 0.000 0.286 254 A C 0.483 178.190 177.584 0.205 0.000 1.138 254 A CA 0.967 53.176 52.037 0.287 0.000 0.960 254 A CB -0.102 19.095 19.000 0.329 0.000 1.208 254 A HN 1.523 nan 8.150 nan 0.000 0.541 255 D N -0.813 119.687 120.400 0.166 0.000 2.746 255 D HA -0.139 4.500 4.640 -0.001 0.000 0.241 255 D C 0.585 176.954 176.300 0.115 0.000 1.140 255 D CA 1.294 55.362 54.000 0.115 0.000 0.707 255 D CB -1.310 39.549 40.800 0.098 0.000 1.034 255 D HN 0.556 nan 8.370 nan 0.000 0.423 256 G N 1.392 110.263 108.800 0.119 0.000 4.637 256 G HA2 0.290 4.249 3.960 -0.001 0.000 0.294 256 G HA3 0.290 4.249 3.960 -0.001 0.000 0.294 256 G C 0.021 174.953 174.900 0.053 0.000 1.215 256 G CA -0.548 44.621 45.100 0.114 0.000 0.943 256 G HN 0.305 nan 8.290 nan 0.000 0.572 257 E N 1.049 121.261 120.200 0.021 0.000 2.417 257 E HA 0.301 4.650 4.350 -0.001 0.000 0.261 257 E C -0.224 176.378 176.600 0.004 0.000 1.000 257 E CA 0.677 57.072 56.400 -0.008 0.000 0.919 257 E CB 0.810 30.496 29.700 -0.023 0.000 0.955 257 E HN 0.174 nan 8.360 nan 0.000 0.455 258 K N 2.122 122.548 120.400 0.043 0.000 2.527 258 K HA 0.178 4.497 4.320 -0.001 0.000 0.260 258 K C -0.940 175.709 176.600 0.082 0.000 0.937 258 K CA -0.994 55.319 56.287 0.043 0.000 0.826 258 K CB 1.428 33.913 32.500 -0.026 0.000 1.359 258 K HN 0.490 nan 8.250 nan 0.000 0.434 259 N N 0.095 118.820 118.700 0.041 0.000 2.483 259 N HA 0.078 4.817 4.740 -0.001 0.000 0.269 259 N C 0.071 175.624 175.510 0.072 0.000 1.209 259 N CA -0.119 52.947 53.050 0.027 0.000 0.969 259 N CB 0.375 38.857 38.487 -0.009 0.000 1.173 259 N HN 0.561 nan 8.380 nan 0.000 0.475 260 N N -0.140 118.573 118.700 0.022 0.000 2.166 260 N HA -0.218 4.521 4.740 -0.001 0.000 0.186 260 N C 1.125 176.703 175.510 0.112 0.000 1.019 260 N CA 0.906 53.970 53.050 0.024 0.000 0.856 260 N CB -0.097 38.217 38.487 -0.289 0.000 0.993 260 N HN 0.559 nan 8.380 nan 0.000 0.426 261 K N 2.107 122.522 120.400 0.025 0.000 2.063 261 K HA -0.213 4.106 4.320 -0.001 0.000 0.208 261 K C 1.880 178.471 176.600 -0.016 0.000 1.048 261 K CA 1.526 57.800 56.287 -0.021 0.000 0.928 261 K CB -0.172 32.329 32.500 0.002 0.000 0.713 261 K HN 0.398 nan 8.250 nan 0.000 0.442 262 E N -0.413 119.798 120.200 0.020 0.000 2.106 262 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 262 E C 1.732 178.347 176.600 0.024 0.000 0.984 262 E CA 1.452 57.863 56.400 0.019 0.000 0.806 262 E CB -0.318 29.397 29.700 0.024 0.000 0.750 262 E HN 0.073 nan 8.360 nan 0.000 0.458 263 V N 1.166 121.117 119.914 0.061 0.000 2.307 263 V HA -0.212 3.907 4.120 -0.001 0.000 0.245 263 V C 2.436 178.493 176.094 -0.061 0.000 1.045 263 V CA 1.553 63.878 62.300 0.042 0.000 1.024 263 V CB -0.541 31.336 31.823 0.091 0.000 0.651 263 V HN 0.302 nan 8.190 nan 0.000 0.449 264 L N 0.573 121.771 121.223 -0.041 0.000 2.046 264 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 264 L C 2.407 179.174 176.870 -0.172 0.000 1.077 264 L CA 1.947 56.681 54.840 -0.177 0.000 0.747 264 L CB -0.828 41.109 42.059 -0.203 0.000 0.896 264 L HN 0.406 nan 8.230 nan 0.000 0.432 265 E N -0.750 119.374 120.200 -0.126 0.000 2.110 265 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 265 E C 2.146 178.710 176.600 -0.061 0.000 0.988 265 E CA 1.216 57.566 56.400 -0.084 0.000 0.804 265 E CB -0.333 29.340 29.700 -0.044 0.000 0.745 265 E HN 0.383 nan 8.360 nan 0.000 0.458 266 L N 1.305 122.496 121.223 -0.054 0.000 2.046 266 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 266 L C 2.119 178.930 176.870 -0.097 0.000 1.077 266 L CA 1.411 56.219 54.840 -0.053 0.000 0.747 266 L CB -0.309 41.740 42.059 -0.017 0.000 0.896 266 L HN 0.091 nan 8.230 nan 0.000 0.432 267 I N -1.301 119.183 120.570 -0.145 0.000 2.226 267 I HA -0.345 3.824 4.170 -0.001 0.000 0.245 267 I C 2.354 178.396 176.117 -0.125 0.000 1.100 267 I CA 1.258 62.452 61.300 -0.176 0.000 1.374 267 I CB -0.281 37.565 38.000 -0.257 0.000 1.057 267 I HN 0.252 nan 8.210 nan 0.000 0.413 268 L N 0.226 121.386 121.223 -0.104 0.000 2.017 268 L HA -0.239 4.101 4.340 -0.001 0.000 0.208 268 L C 2.580 179.424 176.870 -0.042 0.000 1.073 268 L CA 1.533 56.336 54.840 -0.062 0.000 0.745 268 L CB -0.522 41.516 42.059 -0.035 0.000 0.894 268 L HN 0.246 nan 8.230 nan 0.000 0.432 269 E N 0.408 120.583 120.200 -0.040 0.000 2.077 269 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 269 E C 2.119 178.699 176.600 -0.033 0.000 0.989 269 E CA 1.259 57.643 56.400 -0.027 0.000 0.800 269 E CB 0.155 29.842 29.700 -0.021 0.000 0.746 269 E HN 0.304 nan 8.360 nan 0.000 0.452 270 K N -0.502 119.868 120.400 -0.050 0.000 2.211 270 K HA -0.019 4.300 4.320 -0.001 0.000 0.203 270 K C 1.516 178.092 176.600 -0.041 0.000 1.050 270 K CA 1.011 57.268 56.287 -0.049 0.000 0.945 270 K CB 0.081 32.538 32.500 -0.072 0.000 0.732 270 K HN 0.262 nan 8.250 nan 0.000 0.451 271 M N -0.279 119.294 119.600 -0.044 0.000 2.453 271 M HA 0.145 4.624 4.480 -0.001 0.000 0.239 271 M C 0.426 176.714 176.300 -0.020 0.000 1.151 271 M CA 0.116 55.396 55.300 -0.034 0.000 0.989 271 M CB 0.979 33.550 32.600 -0.048 0.000 1.548 271 M HN 0.313 nan 8.290 nan 0.000 0.479 272 G N 1.284 110.074 108.800 -0.018 0.000 2.198 272 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.260 272 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.260 272 G C -0.142 174.756 174.900 -0.004 0.000 1.025 272 G CA 0.014 45.108 45.100 -0.009 0.000 0.769 272 G HN 0.453 nan 8.290 nan 0.000 0.507 273 Q N -0.404 119.393 119.800 -0.006 0.000 2.226 273 Q HA 0.470 4.809 4.340 -0.001 0.000 0.256 273 Q C -2.185 173.822 176.000 0.013 0.000 0.962 273 Q CA -1.734 54.071 55.803 0.003 0.000 0.887 273 Q CB 1.418 30.157 28.738 0.001 0.000 1.282 273 Q HN 0.194 nan 8.270 nan 0.000 0.449 274 P HA -0.018 nan 4.420 nan 0.000 0.269 274 P C 0.369 177.701 177.300 0.053 0.000 1.215 274 P CA 0.093 63.211 63.100 0.030 0.000 0.780 274 P CB 0.521 32.236 31.700 0.025 0.000 0.898 275 K N 1.478 121.914 120.400 0.060 0.000 2.362 275 K HA -0.126 4.193 4.320 -0.001 0.000 0.200 275 K C 0.506 177.217 176.600 0.185 0.000 1.046 275 K CA 1.421 57.764 56.287 0.094 0.000 0.952 275 K CB -0.312 32.231 32.500 0.072 0.000 0.753 275 K HN 0.381 nan 8.250 nan 0.000 0.466 276 D N 0.850 121.327 120.400 0.127 0.000 2.363 276 D HA 0.056 4.695 4.640 -0.001 0.000 0.214 276 D C 0.256 176.540 176.300 -0.026 0.000 1.093 276 D CA -0.220 53.820 54.000 0.068 0.000 0.837 276 D CB 0.339 41.135 40.800 -0.005 0.000 0.948 276 D HN 0.237 nan 8.370 nan 0.000 0.507 277 A N 0.744 123.616 122.820 0.087 0.000 3.063 277 A HA 0.457 4.776 4.320 -0.001 0.000 0.263 277 A C -0.821 176.838 177.584 0.126 0.000 1.736 277 A CA -0.541 51.523 52.037 0.046 0.000 1.408 277 A CB -1.382 17.645 19.000 0.044 0.000 1.108 277 A HN 0.459 nan 8.150 nan 0.000 0.621 278 Y N -2.272 118.000 120.300 -0.048 0.000 2.689 278 Y HA 0.673 5.223 4.550 -0.001 0.000 0.333 278 Y C -1.604 174.249 175.900 -0.079 0.000 1.208 278 Y CA -1.871 56.186 58.100 -0.071 0.000 1.055 278 Y CB 0.849 39.249 38.460 -0.100 0.000 1.304 278 Y HN 0.116 nan 8.280 nan 0.000 0.455 279 D N 0.661 121.068 120.400 0.012 0.000 2.256 279 D HA 0.252 4.891 4.640 -0.001 0.000 0.246 279 D C -1.100 175.235 176.300 0.059 0.000 1.042 279 D CA -0.437 53.535 54.000 -0.046 0.000 0.841 279 D CB 1.220 42.038 40.800 0.030 0.000 1.223 279 D HN 0.685 nan 8.370 nan 0.000 0.470 280 H N -0.455 118.687 119.070 0.120 0.000 2.683 280 H HA 0.390 4.946 4.556 -0.001 0.000 0.339 280 H C 0.449 175.843 175.328 0.110 0.000 1.081 280 H CA -0.274 55.881 56.048 0.178 0.000 1.432 280 H CB 0.906 30.747 29.762 0.132 0.000 1.462 280 H HN 0.101 nan 8.280 nan 0.000 0.557 281 V N -0.571 119.478 119.914 0.225 0.000 3.141 281 V HA 0.464 4.584 4.120 -0.001 0.000 0.312 281 V C 0.155 176.269 176.094 0.034 0.000 1.157 281 V CA -1.277 61.087 62.300 0.107 0.000 1.041 281 V CB 1.782 33.649 31.823 0.072 0.000 1.071 281 V HN 0.802 nan 8.190 nan 0.000 0.441 282 T N 2.565 117.095 114.554 -0.041 0.000 2.777 282 T HA -0.003 4.346 4.350 -0.001 0.000 0.273 282 T C -0.082 174.488 174.700 -0.216 0.000 1.016 282 T CA 0.940 62.981 62.100 -0.097 0.000 1.156 282 T CB -0.537 68.266 68.868 -0.109 0.000 1.019 282 T HN 0.969 nan 8.240 nan 0.000 0.503 283 D N 1.342 121.672 120.400 -0.116 0.000 2.344 283 D HA 0.126 4.765 4.640 -0.001 0.000 0.244 283 D C 0.521 176.710 176.300 -0.186 0.000 1.134 283 D CA -0.662 53.278 54.000 -0.099 0.000 0.930 283 D CB 0.656 41.493 40.800 0.063 0.000 1.175 283 D HN 0.417 nan 8.370 nan 0.000 0.437 284 R N 1.177 121.569 120.500 -0.179 0.000 2.390 284 R HA 0.463 4.802 4.340 -0.001 0.000 0.291 284 R C -0.642 175.627 176.300 -0.051 0.000 1.070 284 R CA -0.703 55.282 56.100 -0.192 0.000 1.014 284 R CB 0.557 30.691 30.300 -0.277 0.000 1.007 284 R HN 0.419 nan 8.270 nan 0.000 0.466 285 A N 2.800 125.585 122.820 -0.057 0.000 2.548 285 A HA 0.305 4.624 4.320 -0.001 0.000 0.247 285 A C 1.206 178.797 177.584 0.011 0.000 1.067 285 A CA 0.654 52.679 52.037 -0.019 0.000 0.757 285 A CB -0.275 18.704 19.000 -0.035 0.000 0.996 285 A HN 1.152 nan 8.150 nan 0.000 0.504 286 G N 1.357 110.179 108.800 0.036 0.000 2.187 286 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.261 286 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.261 286 G C 0.340 175.307 174.900 0.112 0.000 1.000 286 G CA 0.601 45.733 45.100 0.054 0.000 0.718 286 G HN 1.521 nan 8.290 nan 0.000 0.519 287 H N 1.559 120.634 119.070 0.008 0.000 3.167 287 H HA 0.190 4.745 4.556 -0.001 0.000 0.306 287 H C 0.312 175.629 175.328 -0.019 0.000 0.965 287 H CA 0.327 56.383 56.048 0.013 0.000 1.408 287 H CB 0.343 30.119 29.762 0.023 0.000 1.406 287 H HN 0.282 nan 8.280 nan 0.000 0.576 288 D N 4.935 125.494 120.400 0.266 0.000 2.390 288 D HA -0.072 4.567 4.640 -0.001 0.000 0.249 288 D C 1.345 177.468 176.300 -0.295 0.000 1.144 288 D CA -0.325 53.662 54.000 -0.022 0.000 0.880 288 D CB 1.242 42.008 40.800 -0.057 0.000 1.182 288 D HN 0.444 nan 8.370 nan 0.000 0.451 289 L N 3.638 124.698 121.223 -0.273 0.000 1.960 289 L HA 0.036 4.375 4.340 -0.001 0.000 0.209 289 L C 0.768 177.428 176.870 -0.350 0.000 1.090 289 L CA 1.599 56.258 54.840 -0.303 0.000 0.759 289 L CB -0.046 41.909 42.059 -0.173 0.000 0.892 289 L HN 0.384 nan 8.230 nan 0.000 0.436 290 R N -1.066 119.262 120.500 -0.288 0.000 2.621 290 R HA 0.367 4.706 4.340 -0.001 0.000 0.292 290 R C -1.885 174.282 176.300 -0.221 0.000 0.969 290 R CA -0.609 55.333 56.100 -0.264 0.000 0.887 290 R CB 1.131 31.332 30.300 -0.165 0.000 1.180 290 R HN 0.106 nan 8.270 nan 0.000 0.450 291 Y N 1.451 121.696 120.300 -0.093 0.000 2.429 291 Y HA 0.771 5.320 4.550 -0.001 0.000 0.342 291 Y C -0.186 175.558 175.900 -0.260 0.000 1.004 291 Y CA -0.965 57.077 58.100 -0.097 0.000 1.075 291 Y CB 2.538 41.056 38.460 0.097 0.000 1.214 291 Y HN 0.765 nan 8.280 nan 0.000 0.455 292 A N 3.520 126.140 122.820 -0.334 0.000 2.532 292 A HA 0.717 5.037 4.320 -0.001 0.000 0.296 292 A C -1.910 175.522 177.584 -0.252 0.000 1.058 292 A CA -0.548 51.337 52.037 -0.253 0.000 0.729 292 A CB 1.040 19.881 19.000 -0.266 0.000 1.285 292 A HN 0.555 nan 8.150 nan 0.000 0.396 293 I N 2.201 122.752 120.570 -0.031 0.000 2.433 293 I HA 0.309 4.479 4.170 -0.001 0.000 0.292 293 I C -0.895 175.253 176.117 0.052 0.000 1.001 293 I CA -0.226 61.114 61.300 0.067 0.000 1.119 293 I CB 1.957 40.032 38.000 0.125 0.000 1.289 293 I HN 0.797 nan 8.210 nan 0.000 0.438 294 D N 5.706 126.138 120.400 0.053 0.000 2.396 294 D HA 0.377 5.016 4.640 -0.001 0.000 0.225 294 D C 0.323 176.682 176.300 0.097 0.000 1.121 294 D CA -0.279 53.760 54.000 0.064 0.000 0.853 294 D CB 1.517 42.339 40.800 0.036 0.000 1.043 294 D HN 0.593 nan 8.370 nan 0.000 0.500 295 A N 3.216 126.120 122.820 0.140 0.000 2.532 295 A HA 0.151 4.470 4.320 -0.001 0.000 0.273 295 A C 1.906 179.610 177.584 0.200 0.000 1.342 295 A CA -0.245 51.901 52.037 0.182 0.000 0.929 295 A CB -0.129 19.036 19.000 0.276 0.000 1.051 295 A HN 0.502 nan 8.150 nan 0.000 0.521 296 S N 0.371 116.160 115.700 0.147 0.000 2.374 296 S HA -0.206 4.263 4.470 -0.001 0.000 0.227 296 S C 2.060 176.750 174.600 0.150 0.000 1.037 296 S CA 1.881 60.162 58.200 0.136 0.000 1.024 296 S CB -0.148 63.107 63.200 0.092 0.000 0.861 296 S HN 0.770 nan 8.310 nan 0.000 0.456 297 K N 0.526 121.010 120.400 0.141 0.000 2.026 297 K HA -0.107 4.212 4.320 -0.001 0.000 0.208 297 K C 2.173 178.930 176.600 0.261 0.000 1.048 297 K CA 1.233 57.616 56.287 0.159 0.000 0.929 297 K CB -0.291 32.264 32.500 0.092 0.000 0.713 297 K HN 0.235 nan 8.250 nan 0.000 0.439 298 L N 1.689 123.086 121.223 0.291 0.000 2.046 298 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 298 L C 2.196 179.235 176.870 0.282 0.000 1.077 298 L CA 1.611 56.604 54.840 0.256 0.000 0.747 298 L CB -0.399 41.717 42.059 0.095 0.000 0.896 298 L HN 0.112 nan 8.230 nan 0.000 0.432 299 R N -0.500 120.200 120.500 0.335 0.000 2.081 299 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 299 R C 1.829 178.252 176.300 0.205 0.000 1.131 299 R CA 1.608 57.899 56.100 0.318 0.000 0.960 299 R CB -0.396 30.065 30.300 0.269 0.000 0.856 299 R HN 0.438 nan 8.270 nan 0.000 0.436 300 D N -0.089 120.415 120.400 0.173 0.000 2.183 300 D HA -0.066 4.574 4.640 -0.001 0.000 0.205 300 D C 1.581 177.956 176.300 0.125 0.000 0.962 300 D CA 1.011 55.088 54.000 0.128 0.000 0.849 300 D CB 0.099 40.964 40.800 0.108 0.000 0.978 300 D HN 0.317 nan 8.370 nan 0.000 0.488 301 E N -0.121 120.169 120.200 0.151 0.000 2.140 301 E HA 0.112 4.461 4.350 -0.001 0.000 0.191 301 E C 1.707 178.376 176.600 0.114 0.000 0.973 301 E CA 0.357 56.842 56.400 0.142 0.000 0.829 301 E CB 0.450 30.272 29.700 0.204 0.000 0.781 301 E HN 0.215 nan 8.360 nan 0.000 0.466 302 L N -0.820 120.471 121.223 0.113 0.000 2.731 302 L HA 0.322 4.662 4.340 -0.001 0.000 0.240 302 L C 1.163 178.114 176.870 0.135 0.000 1.120 302 L CA 0.267 55.152 54.840 0.075 0.000 0.913 302 L CB 0.587 42.626 42.059 -0.034 0.000 1.213 302 L HN 0.237 nan 8.230 nan 0.000 0.515 303 G N 0.307 109.205 108.800 0.163 0.000 2.143 303 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.248 303 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.248 303 G C -0.152 174.871 174.900 0.204 0.000 0.991 303 G CA 0.130 45.323 45.100 0.155 0.000 0.689 303 G HN 0.439 nan 8.290 nan 0.000 0.522 304 W N 1.940 123.276 121.300 0.061 0.000 2.261 304 W HA 0.593 5.253 4.660 -0.001 0.000 0.323 304 W C 0.651 177.219 176.519 0.082 0.000 1.243 304 W CA 0.419 57.809 57.345 0.075 0.000 1.210 304 W CB 1.032 30.533 29.460 0.068 0.000 1.149 304 W HN 0.633 nan 8.180 nan 0.000 0.562 305 T N 4.615 118.696 114.554 -0.787 0.000 2.952 305 T HA 0.508 4.857 4.350 -0.001 0.000 0.305 305 T C -2.762 171.203 174.700 -1.226 0.000 1.064 305 T CA -2.135 59.421 62.100 -0.906 0.000 1.008 305 T CB 1.780 70.436 68.868 -0.353 0.000 1.078 305 T HN 0.346 nan 8.240 nan 0.000 0.459 306 P HA 0.272 nan 4.420 nan 0.000 0.275 306 P C 0.083 177.278 177.300 -0.176 0.000 1.227 306 P CA -0.270 62.534 63.100 -0.495 0.000 0.781 306 P CB 1.070 32.650 31.700 -0.201 0.000 0.906 307 Q N 1.062 120.867 119.800 0.009 0.000 2.339 307 Q HA 0.130 4.469 4.340 -0.001 0.000 0.205 307 Q C 0.234 176.190 176.000 -0.074 0.000 0.925 307 Q CA 1.039 56.818 55.803 -0.041 0.000 0.898 307 Q CB -0.055 28.645 28.738 -0.064 0.000 1.013 307 Q HN 0.507 nan 8.270 nan 0.000 0.504 308 F N 1.687 121.637 119.950 -0.001 0.000 2.508 308 F HA 0.178 4.704 4.527 -0.001 0.000 0.329 308 F C 1.161 177.054 175.800 0.154 0.000 1.198 308 F CA -0.190 57.837 58.000 0.044 0.000 1.268 308 F CB 0.336 39.328 39.000 -0.013 0.000 1.584 308 F HN -0.088 nan 8.300 nan 0.000 0.570 309 T N -4.298 110.387 114.554 0.217 0.000 3.081 309 T HA -0.004 4.345 4.350 -0.001 0.000 0.250 309 T C 0.536 175.375 174.700 0.232 0.000 1.100 309 T CA -0.052 62.181 62.100 0.222 0.000 1.038 309 T CB -0.060 68.881 68.868 0.121 0.000 0.962 309 T HN 0.156 nan 8.240 nan 0.000 0.516 310 D N 0.949 121.471 120.400 0.203 0.000 2.453 310 D HA 0.150 4.789 4.640 -0.001 0.000 0.223 310 D C 0.422 176.884 176.300 0.269 0.000 1.183 310 D CA -1.061 53.053 54.000 0.189 0.000 0.933 310 D CB 0.021 40.879 40.800 0.095 0.000 1.038 310 D HN 0.136 nan 8.370 nan 0.000 0.513 311 F N 3.185 123.224 119.950 0.149 0.000 2.171 311 F HA -0.180 4.346 4.527 -0.001 0.000 0.300 311 F C 2.315 178.136 175.800 0.034 0.000 1.090 311 F CA 1.516 59.583 58.000 0.111 0.000 1.293 311 F CB -0.162 38.861 39.000 0.038 0.000 1.013 311 F HN 0.373 nan 8.300 nan 0.000 0.486 312 S N -0.290 115.419 115.700 0.014 0.000 2.370 312 S HA -0.295 4.174 4.470 -0.001 0.000 0.226 312 S C 2.188 176.715 174.600 -0.120 0.000 1.033 312 S CA 1.730 59.868 58.200 -0.104 0.000 1.011 312 S CB -0.662 62.544 63.200 0.010 0.000 0.852 312 S HN 0.696 nan 8.310 nan 0.000 0.457 313 E N -0.109 120.079 120.200 -0.020 0.000 2.072 313 E HA -0.032 4.317 4.350 -0.001 0.000 0.191 313 E C 2.176 178.813 176.600 0.063 0.000 0.985 313 E CA 1.100 57.510 56.400 0.016 0.000 0.801 313 E CB -0.853 28.869 29.700 0.036 0.000 0.750 313 E HN 0.599 nan 8.360 nan 0.000 0.452 314 G N 1.423 110.310 108.800 0.145 0.000 2.418 314 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.217 314 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.217 314 G C 1.522 176.531 174.900 0.182 0.000 1.158 314 G CA 0.885 46.202 45.100 0.360 0.000 0.771 314 G HN 0.321 nan 8.290 nan 0.000 0.545 315 L N 0.622 121.674 121.223 -0.284 0.000 2.093 315 L HA 0.056 4.395 4.340 -0.001 0.000 0.208 315 L C 2.615 179.380 176.870 -0.175 0.000 1.085 315 L CA 2.381 56.958 54.840 -0.440 0.000 0.755 315 L CB -0.475 41.028 42.059 -0.927 0.000 0.904 315 L HN 0.288 nan 8.230 nan 0.000 0.435 316 E N 0.239 120.368 120.200 -0.118 0.000 2.058 316 E HA -0.263 4.086 4.350 -0.001 0.000 0.194 316 E C 2.028 178.643 176.600 0.025 0.000 0.997 316 E CA 2.016 58.390 56.400 -0.044 0.000 0.801 316 E CB -0.184 29.499 29.700 -0.028 0.000 0.746 316 E HN 0.658 nan 8.360 nan 0.000 0.450 317 E N -0.907 119.337 120.200 0.075 0.000 2.106 317 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 317 E C 2.038 178.734 176.600 0.160 0.000 0.984 317 E CA 1.452 57.929 56.400 0.128 0.000 0.806 317 E CB -0.070 29.736 29.700 0.176 0.000 0.750 317 E HN 0.265 nan 8.360 nan 0.000 0.458 318 T N 1.403 116.051 114.554 0.156 0.000 2.777 318 T HA -0.102 4.248 4.350 -0.001 0.000 0.266 318 T C 1.988 176.846 174.700 0.264 0.000 1.040 318 T CA 0.786 63.001 62.100 0.191 0.000 1.141 318 T CB -0.163 68.809 68.868 0.174 0.000 0.868 318 T HN 0.092 nan 8.240 nan 0.000 0.444 319 I N 1.001 121.646 120.570 0.125 0.000 2.163 319 I HA -0.231 3.938 4.170 -0.001 0.000 0.243 319 I C 2.825 179.027 176.117 0.142 0.000 1.085 319 I CA 1.280 62.640 61.300 0.099 0.000 1.347 319 I CB -0.318 37.677 38.000 -0.009 0.000 1.044 319 I HN 0.180 nan 8.210 nan 0.000 0.408 320 Q N 0.113 119.980 119.800 0.111 0.000 2.124 320 Q HA -0.262 4.077 4.340 -0.001 0.000 0.202 320 Q C 1.859 177.904 176.000 0.075 0.000 0.977 320 Q CA 1.842 57.692 55.803 0.078 0.000 0.850 320 Q CB -0.503 28.272 28.738 0.062 0.000 0.901 320 Q HN 0.569 nan 8.270 nan 0.000 0.429 321 W N -0.643 120.614 121.300 -0.071 0.000 2.355 321 W HA -0.224 4.435 4.660 -0.002 0.000 0.309 321 W C 1.409 177.780 176.519 -0.247 0.000 1.206 321 W CA 1.717 58.931 57.345 -0.219 0.000 1.284 321 W CB -0.398 28.842 29.460 -0.366 0.000 1.145 321 W HN 0.231 nan 8.180 nan 0.000 0.502 322 Y N -0.230 120.160 120.300 0.150 0.000 2.293 322 Y HA -0.196 4.354 4.550 -0.001 0.000 0.291 322 Y C 2.673 178.671 175.900 0.164 0.000 1.137 322 Y CA 2.015 60.194 58.100 0.132 0.000 1.202 322 Y CB -0.889 37.609 38.460 0.063 0.000 0.990 322 Y HN -0.194 nan 8.280 nan 0.000 0.537 323 T N -0.688 113.977 114.554 0.185 0.000 2.821 323 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 323 T C 1.064 175.753 174.700 -0.018 0.000 1.046 323 T CA 1.603 63.773 62.100 0.117 0.000 1.139 323 T CB -0.240 68.669 68.868 0.068 0.000 0.871 323 T HN 0.259 nan 8.240 nan 0.000 0.454 324 D N 1.195 121.505 120.400 -0.151 0.000 2.347 324 D HA 0.053 4.692 4.640 -0.001 0.000 0.213 324 D C 0.774 176.850 176.300 -0.373 0.000 0.985 324 D CA 0.510 54.366 54.000 -0.240 0.000 0.879 324 D CB -0.009 40.627 40.800 -0.273 0.000 0.919 324 D HN 0.315 nan 8.370 nan 0.000 0.526 325 N N 0.780 119.183 118.700 -0.495 0.000 2.599 325 N HA 0.089 4.828 4.740 -0.001 0.000 0.309 325 N C 0.744 176.049 175.510 -0.342 0.000 1.743 325 N CA -0.008 52.682 53.050 -0.601 0.000 0.918 325 N CB 1.032 38.671 38.487 -1.415 0.000 1.339 325 N HN 0.190 nan 8.380 nan 0.000 0.493 326 Q N 0.018 119.623 119.800 -0.325 0.000 2.167 326 Q HA -0.084 4.255 4.340 -0.001 0.000 0.202 326 Q C 0.469 176.004 176.000 -0.775 0.000 0.970 326 Q CA 1.024 56.407 55.803 -0.700 0.000 0.855 326 Q CB 0.200 28.637 28.738 -0.502 0.000 0.911 326 Q HN 0.229 nan 8.270 nan 0.000 0.438 327 D N -0.180 119.986 120.400 -0.389 0.000 2.263 327 D HA -0.158 4.481 4.640 -0.001 0.000 0.208 327 D C 1.172 177.388 176.300 -0.139 0.000 0.971 327 D CA 0.603 54.448 54.000 -0.258 0.000 0.867 327 D CB -0.252 40.458 40.800 -0.151 0.000 0.929 327 D HN 0.378 nan 8.370 nan 0.000 0.492 328 W N 0.806 121.938 121.300 -0.280 0.000 2.402 328 W HA -0.115 4.545 4.660 -0.001 0.000 0.286 328 W C 1.563 178.121 176.519 0.066 0.000 1.221 328 W CA 1.114 58.416 57.345 -0.073 0.000 1.257 328 W CB -0.027 29.407 29.460 -0.043 0.000 1.120 328 W HN 0.163 nan 8.180 nan 0.000 0.551 329 W N 0.862 122.253 121.300 0.151 0.000 2.868 329 W HA 0.250 4.909 4.660 -0.001 0.000 0.320 329 W C 1.676 178.184 176.519 -0.019 0.000 1.076 329 W CA 0.493 57.840 57.345 0.002 0.000 1.576 329 W CB -0.879 28.743 29.460 0.270 0.000 1.030 329 W HN -0.023 nan 8.180 nan 0.000 0.558 330 K N 1.794 121.919 120.400 -0.458 0.000 2.103 330 K HA -0.026 4.293 4.320 -0.001 0.000 0.207 330 K C 2.058 178.617 176.600 -0.068 0.000 1.048 330 K CA 1.965 58.009 56.287 -0.406 0.000 0.930 330 K CB -0.726 31.433 32.500 -0.569 0.000 0.716 330 K HN -0.019 nan 8.250 nan 0.000 0.444 331 A N 1.335 124.110 122.820 -0.075 0.000 2.119 331 A HA -0.065 4.254 4.320 -0.001 0.000 0.217 331 A C 1.772 179.366 177.584 0.016 0.000 1.153 331 A CA 0.952 52.970 52.037 -0.032 0.000 0.692 331 A CB -0.193 18.776 19.000 -0.052 0.000 0.799 331 A HN 0.447 nan 8.150 nan 0.000 0.458 332 E N -0.732 119.494 120.200 0.043 0.000 2.400 332 E HA -0.069 4.280 4.350 -0.001 0.000 0.195 332 E C 1.749 178.413 176.600 0.107 0.000 1.012 332 E CA 0.329 56.765 56.400 0.060 0.000 0.875 332 E CB 0.153 29.857 29.700 0.007 0.000 0.859 332 E HN 0.438 nan 8.360 nan 0.000 0.498 333 K N 2.046 122.550 120.400 0.173 0.000 2.009 333 K HA -0.236 4.083 4.320 -0.001 0.000 0.210 333 K C 1.830 178.510 176.600 0.133 0.000 1.049 333 K CA 1.939 58.343 56.287 0.195 0.000 0.929 333 K CB -0.270 32.420 32.500 0.317 0.000 0.714 333 K HN 0.056 nan 8.250 nan 0.000 0.440 334 E N -0.725 119.539 120.200 0.107 0.000 2.085 334 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 334 E C 1.705 178.350 176.600 0.075 0.000 0.994 334 E CA 1.325 57.776 56.400 0.083 0.000 0.801 334 E CB -0.254 29.483 29.700 0.061 0.000 0.743 334 E HN 0.410 nan 8.360 nan 0.000 0.453 335 A N 0.362 123.223 122.820 0.068 0.000 1.929 335 A HA -0.070 4.249 4.320 -0.001 0.000 0.216 335 A C 2.360 179.973 177.584 0.048 0.000 1.176 335 A CA 1.142 53.210 52.037 0.051 0.000 0.628 335 A CB -0.380 18.648 19.000 0.047 0.000 0.816 335 A HN 0.222 nan 8.150 nan 0.000 0.444 336 V N 0.289 120.249 119.914 0.077 0.000 2.358 336 V HA -0.167 3.952 4.120 -0.001 0.000 0.246 336 V C 2.493 178.669 176.094 0.137 0.000 1.047 336 V CA 1.965 64.309 62.300 0.074 0.000 1.035 336 V CB -0.632 31.272 31.823 0.135 0.000 0.658 336 V HN 0.487 nan 8.190 nan 0.000 0.452 337 E N 0.483 120.788 120.200 0.176 0.000 2.106 337 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 337 E C 2.361 179.061 176.600 0.167 0.000 0.984 337 E CA 1.398 57.929 56.400 0.218 0.000 0.806 337 E CB -0.511 29.281 29.700 0.153 0.000 0.750 337 E HN 0.558 nan 8.360 nan 0.000 0.458 338 A N 1.556 124.437 122.820 0.101 0.000 1.902 338 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 338 A C 2.078 179.694 177.584 0.054 0.000 1.181 338 A CA 1.900 53.979 52.037 0.070 0.000 0.623 338 A CB -0.719 18.309 19.000 0.046 0.000 0.818 338 A HN 0.277 nan 8.150 nan 0.000 0.443 339 N N -1.483 117.226 118.700 0.015 0.000 2.142 339 N HA -0.158 4.581 4.740 -0.001 0.000 0.186 339 N C 1.527 177.025 175.510 -0.021 0.000 1.023 339 N CA 1.706 54.726 53.050 -0.050 0.000 0.852 339 N CB -0.461 37.937 38.487 -0.149 0.000 0.998 339 N HN 0.600 nan 8.380 nan 0.000 0.424 340 Y N 0.075 120.410 120.300 0.060 0.000 2.224 340 Y HA -0.114 4.435 4.550 -0.001 0.000 0.289 340 Y C 2.368 178.292 175.900 0.041 0.000 1.146 340 Y CA 0.871 59.012 58.100 0.067 0.000 1.182 340 Y CB -0.182 38.340 38.460 0.104 0.000 0.983 340 Y HN 0.190 nan 8.280 nan 0.000 0.524 341 A N 0.240 123.175 122.820 0.192 0.000 2.070 341 A HA -0.182 4.137 4.320 -0.001 0.000 0.220 341 A C 2.067 179.696 177.584 0.075 0.000 1.159 341 A CA 1.322 53.428 52.037 0.115 0.000 0.656 341 A CB -0.395 18.658 19.000 0.087 0.000 0.800 341 A HN 0.383 nan 8.150 nan 0.000 0.453 342 K N -0.655 119.783 120.400 0.063 0.000 2.209 342 K HA -0.099 4.221 4.320 -0.001 0.000 0.204 342 K C 1.501 178.120 176.600 0.031 0.000 1.048 342 K CA 1.707 58.015 56.287 0.035 0.000 0.940 342 K CB -0.158 32.352 32.500 0.017 0.000 0.729 342 K HN 0.722 nan 8.250 nan 0.000 0.451 343 T N -3.049 111.534 114.554 0.047 0.000 3.043 343 T HA 0.155 4.504 4.350 -0.001 0.000 0.272 343 T C 0.367 175.076 174.700 0.014 0.000 0.990 343 T CA -0.439 61.676 62.100 0.025 0.000 0.897 343 T CB 0.481 69.361 68.868 0.019 0.000 1.111 343 T HN -0.059 nan 8.240 nan 0.000 0.529 344 Q N 1.647 121.471 119.800 0.040 0.000 2.321 344 Q HA 0.496 4.835 4.340 -0.001 0.000 0.270 344 Q C -1.075 174.938 176.000 0.021 0.000 1.032 344 Q CA -0.653 55.153 55.803 0.006 0.000 0.784 344 Q CB 2.318 31.064 28.738 0.014 0.000 1.264 344 Q HN 0.665 nan 8.270 nan 0.000 0.448 345 E N 0.295 120.499 120.200 0.007 0.000 2.299 345 E HA 0.554 4.903 4.350 -0.001 0.000 0.265 345 E C -0.821 175.795 176.600 0.026 0.000 0.911 345 E CA -1.028 55.383 56.400 0.019 0.000 0.789 345 E CB 1.453 31.161 29.700 0.013 0.000 1.246 345 E HN 0.152 nan 8.360 nan 0.000 0.427 346 V N 2.810 122.744 119.914 0.034 0.000 2.585 346 V HA -0.004 4.115 4.120 -0.001 0.000 0.296 346 V C 1.012 177.132 176.094 0.043 0.000 1.035 346 V CA 0.439 62.767 62.300 0.046 0.000 1.084 346 V CB 0.096 31.941 31.823 0.036 0.000 0.953 346 V HN 0.786 nan 8.190 nan 0.000 0.483 347 I N 1.049 121.658 120.570 0.065 0.000 4.403 347 I HA 0.623 4.793 4.170 -0.001 0.000 0.331 347 I C 0.435 176.576 176.117 0.040 0.000 1.327 347 I CA 0.350 61.676 61.300 0.044 0.000 1.175 347 I CB 0.088 38.110 38.000 0.037 0.000 1.165 347 I HN 0.587 nan 8.210 nan 0.000 0.413 348 K N 0.000 120.455 120.400 0.091 0.000 2.780 348 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 348 K CA 0.000 nan 56.287 nan 0.000 0.838 348 K CB 0.000 nan 32.500 nan 0.000 1.064 348 K HN 0.000 nan 8.250 nan 0.000 0.543