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 1ti2_1_H DATA FIRST_RESID 1 DATA SEQUENCE MEQYYMVIDV AKCQDCNNCF MGCMDEHELN EWPGYTASMQ RGHRWMNIER DATA SEQUENCE RERGTYPRND INYRPTPCMH CENAPCVAKG NGAVYQREDG IVLIDPEKAK DATA SEQUENCE GKKELLDTCP YGVMYWNEEE NVAQKCTMCA HLLDDESWAP KMPRCAHNCG DATA SEQUENCE SFVYEFLKTT PEAMAKKVEE EGLEVIKPEL GTKPRVYYKN LYRFEKNYVT DATA SEQUENCE AGILVQGDCF EGAKVVLKSG GKEVASAETN FFGEFKFDAL DNGEYTVEID DATA SEQUENCE ADGKSYSDTV VIDDKSVDLG FIKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 E N 1.798 121.962 120.200 -0.061 0.000 2.283 2 E HA 0.357 4.707 4.350 -0.000 0.000 0.278 2 E C -0.876 175.620 176.600 -0.174 0.000 1.027 2 E CA -0.077 56.270 56.400 -0.089 0.000 0.843 2 E CB 1.184 30.816 29.700 -0.112 0.000 1.062 2 E HN 0.555 nan 8.360 nan 0.000 0.401 3 Q N 2.211 121.929 119.800 -0.138 0.000 2.297 3 Q HA 0.302 4.642 4.340 -0.000 0.000 0.268 3 Q C -1.205 174.527 176.000 -0.446 0.000 1.045 3 Q CA -0.837 54.793 55.803 -0.290 0.000 0.861 3 Q CB 1.642 30.211 28.738 -0.283 0.000 1.344 3 Q HN 0.534 nan 8.270 nan 0.000 0.452 4 Y N 0.449 120.493 120.300 -0.427 0.000 2.310 4 Y HA 0.362 4.912 4.550 -0.000 0.000 0.326 4 Y C -0.659 174.791 175.900 -0.749 0.000 1.151 4 Y CA -0.104 57.702 58.100 -0.490 0.000 1.195 4 Y CB 0.767 39.036 38.460 -0.317 0.000 1.210 4 Y HN 0.468 nan 8.280 nan 0.000 0.483 5 Y N 1.620 121.803 120.300 -0.195 0.000 2.588 5 Y HA 0.572 5.122 4.550 -0.000 0.000 0.343 5 Y C -0.517 175.309 175.900 -0.123 0.000 1.065 5 Y CA -1.369 56.689 58.100 -0.069 0.000 1.038 5 Y CB 2.180 40.648 38.460 0.014 0.000 1.297 5 Y HN 0.448 nan 8.280 nan 0.000 0.467 6 M N 2.285 122.016 119.600 0.219 0.000 2.267 6 M HA 0.701 5.181 4.480 -0.000 0.000 0.289 6 M C -2.315 174.095 176.300 0.184 0.000 1.043 6 M CA -0.719 54.721 55.300 0.233 0.000 0.928 6 M CB 1.446 34.228 32.600 0.303 0.000 1.613 6 M HN 0.473 nan 8.290 nan 0.000 0.450 7 V N 6.121 126.130 119.914 0.160 0.000 2.448 7 V HA 0.564 4.684 4.120 -0.000 0.000 0.295 7 V C -0.516 175.594 176.094 0.025 0.000 1.025 7 V CA -0.522 61.828 62.300 0.083 0.000 0.859 7 V CB 1.822 33.691 31.823 0.077 0.000 0.988 7 V HN 0.765 nan 8.190 nan 0.000 0.431 8 I N 3.410 123.936 120.570 -0.074 0.000 2.389 8 I HA 0.367 4.537 4.170 -0.000 0.000 0.288 8 I C -0.622 175.527 176.117 0.053 0.000 0.999 8 I CA -0.390 60.852 61.300 -0.096 0.000 1.129 8 I CB 1.907 39.840 38.000 -0.112 0.000 1.288 8 I HN 0.504 nan 8.210 nan 0.000 0.444 9 D N 6.202 126.613 120.400 0.018 0.000 2.441 9 D HA 0.157 4.796 4.640 -0.000 0.000 0.221 9 D C 0.995 177.333 176.300 0.062 0.000 1.156 9 D CA -0.149 53.893 54.000 0.070 0.000 0.896 9 D CB 1.452 42.294 40.800 0.071 0.000 1.028 9 D HN 0.257 nan 8.370 nan 0.000 0.509 10 V N 4.096 124.059 119.914 0.081 0.000 2.324 10 V HA -0.297 3.823 4.120 -0.000 0.000 0.250 10 V C 2.441 178.562 176.094 0.045 0.000 1.060 10 V CA 2.230 64.556 62.300 0.044 0.000 1.042 10 V CB -0.730 31.091 31.823 -0.003 0.000 0.650 10 V HN 0.702 nan 8.190 nan 0.000 0.450 11 A N -1.033 121.805 122.820 0.029 0.000 2.234 11 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 11 A C 2.095 179.722 177.584 0.071 0.000 1.167 11 A CA 1.539 53.595 52.037 0.032 0.000 0.698 11 A CB -0.366 18.657 19.000 0.038 0.000 0.779 11 A HN 0.615 nan 8.150 nan 0.000 0.475 12 K N -1.919 118.532 120.400 0.084 0.000 2.374 12 K HA 0.150 4.470 4.320 -0.000 0.000 0.202 12 K C -0.228 176.437 176.600 0.109 0.000 1.040 12 K CA -0.280 56.069 56.287 0.103 0.000 1.085 12 K CB 0.280 32.848 32.500 0.113 0.000 0.873 12 K HN 0.362 nan 8.250 nan 0.000 0.539 13 C N 2.759 122.134 119.300 0.126 0.000 2.585 13 C HA 0.076 4.536 4.460 -0.000 0.000 0.406 13 C C 1.463 176.572 174.990 0.199 0.000 1.312 13 C CA -0.060 59.044 59.018 0.144 0.000 1.924 13 C CB 0.016 27.871 27.740 0.193 0.000 2.578 13 C HN 0.560 nan 8.230 nan 0.000 0.580 14 Q N 1.641 121.462 119.800 0.036 0.000 2.189 14 Q HA 0.204 4.544 4.340 -0.000 0.000 0.223 14 Q C 0.118 175.896 176.000 -0.372 0.000 0.828 14 Q CA 0.152 55.934 55.803 -0.034 0.000 0.967 14 Q CB 0.114 28.863 28.738 0.019 0.000 1.139 14 Q HN 0.735 nan 8.270 nan 0.000 0.497 15 D N 0.232 120.341 120.400 -0.485 0.000 2.746 15 D HA -0.179 4.461 4.640 -0.000 0.000 0.236 15 D C 0.413 176.566 176.300 -0.246 0.000 1.129 15 D CA 0.945 54.617 54.000 -0.548 0.000 0.691 15 D CB -1.344 38.732 40.800 -1.206 0.000 1.077 15 D HN 0.664 nan 8.370 nan 0.000 0.432 16 C N -1.360 117.868 119.300 -0.121 0.000 2.539 16 C HA 0.264 4.724 4.460 -0.000 0.000 0.268 16 C C 1.465 176.449 174.990 -0.011 0.000 1.395 16 C CA 0.214 59.200 59.018 -0.054 0.000 1.757 16 C CB -0.718 27.003 27.740 -0.030 0.000 1.851 16 C HN 0.638 nan 8.230 nan 0.000 0.545 17 N N 1.291 119.997 118.700 0.011 0.000 2.782 17 N HA -0.179 4.561 4.740 -0.000 0.000 0.251 17 N C 0.024 175.592 175.510 0.096 0.000 1.101 17 N CA 0.836 53.943 53.050 0.095 0.000 0.764 17 N CB -1.467 37.111 38.487 0.152 0.000 1.122 17 N HN 0.628 nan 8.380 nan 0.000 0.561 18 N N 0.376 119.106 118.700 0.050 0.000 2.289 18 N HA -0.047 4.693 4.740 -0.000 0.000 0.184 18 N C 1.761 177.292 175.510 0.036 0.000 1.016 18 N CA 1.513 54.575 53.050 0.020 0.000 0.872 18 N CB -0.237 38.246 38.487 -0.007 0.000 0.973 18 N HN 0.500 nan 8.380 nan 0.000 0.433 19 C N 0.050 119.405 119.300 0.093 0.000 2.581 19 C HA -0.071 4.389 4.460 -0.000 0.000 0.287 19 C C 2.315 177.390 174.990 0.141 0.000 1.241 19 C CA -0.058 59.020 59.018 0.100 0.000 1.747 19 C CB -1.599 26.252 27.740 0.186 0.000 2.090 19 C HN 0.366 nan 8.230 nan 0.000 0.460 20 F N 1.678 121.632 119.950 0.006 0.000 2.063 20 F HA -0.282 4.244 4.527 -0.000 0.000 0.297 20 F C 2.310 178.080 175.800 -0.050 0.000 1.099 20 F CA 2.245 60.235 58.000 -0.017 0.000 1.220 20 F CB -0.829 38.162 39.000 -0.014 0.000 0.972 20 F HN 0.120 nan 8.300 nan 0.000 0.487 21 M N 0.271 119.807 119.600 -0.106 0.000 2.460 21 M HA 0.028 4.508 4.480 -0.000 0.000 0.263 21 M C 2.220 178.421 176.300 -0.164 0.000 1.071 21 M CA 1.321 56.478 55.300 -0.238 0.000 1.096 21 M CB -1.021 31.490 32.600 -0.149 0.000 1.408 21 M HN 0.215 nan 8.290 nan 0.000 0.463 22 G N -1.240 107.509 108.800 -0.086 0.000 2.404 22 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.214 22 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.214 22 G C 1.572 176.405 174.900 -0.112 0.000 1.189 22 G CA 0.781 45.832 45.100 -0.081 0.000 0.789 22 G HN 0.484 nan 8.290 nan 0.000 0.533 23 C N 0.735 120.005 119.300 -0.050 0.000 2.418 23 C HA -0.081 4.379 4.460 -0.000 0.000 0.280 23 C C 3.046 177.943 174.990 -0.154 0.000 1.223 23 C CA 1.267 60.284 59.018 -0.001 0.000 1.736 23 C CB -0.833 26.971 27.740 0.106 0.000 2.056 23 C HN 0.441 nan 8.230 nan 0.000 0.459 24 M N 0.420 119.877 119.600 -0.238 0.000 2.103 24 M HA -0.249 4.231 4.480 -0.000 0.000 0.255 24 M C 1.785 177.945 176.300 -0.234 0.000 1.074 24 M CA 2.472 57.589 55.300 -0.305 0.000 1.090 24 M CB -1.322 31.013 32.600 -0.442 0.000 1.325 24 M HN 0.525 nan 8.290 nan 0.000 0.403 25 D N -0.161 120.113 120.400 -0.210 0.000 2.178 25 D HA -0.194 4.446 4.640 -0.000 0.000 0.201 25 D C 1.846 178.048 176.300 -0.163 0.000 0.980 25 D CA 1.398 55.299 54.000 -0.166 0.000 0.842 25 D CB 0.113 40.832 40.800 -0.135 0.000 0.948 25 D HN 0.309 nan 8.370 nan 0.000 0.472 26 E N -1.339 118.717 120.200 -0.241 0.000 2.190 26 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 26 E C 1.406 177.851 176.600 -0.260 0.000 0.978 26 E CA 1.054 57.276 56.400 -0.297 0.000 0.839 26 E CB 0.073 29.439 29.700 -0.557 0.000 0.787 26 E HN 0.456 nan 8.360 nan 0.000 0.473 27 H N -1.101 117.958 119.070 -0.018 0.000 2.788 27 H HA 0.160 4.716 4.556 -0.000 0.000 0.262 27 H C 1.549 176.775 175.328 -0.171 0.000 0.968 27 H CA 0.505 56.515 56.048 -0.062 0.000 1.218 27 H CB 0.227 29.831 29.762 -0.263 0.000 1.443 27 H HN 0.132 nan 8.280 nan 0.000 0.478 28 E N 1.638 121.762 120.200 -0.126 0.000 2.058 28 E HA -0.099 4.250 4.350 -0.000 0.000 0.194 28 E C 1.588 178.107 176.600 -0.135 0.000 0.997 28 E CA 0.759 57.064 56.400 -0.158 0.000 0.801 28 E CB -0.003 29.582 29.700 -0.192 0.000 0.746 28 E HN 0.335 nan 8.360 nan 0.000 0.450 29 L N 0.952 122.092 121.223 -0.138 0.000 2.728 29 L HA 0.141 4.481 4.340 -0.000 0.000 0.238 29 L C -0.144 176.612 176.870 -0.190 0.000 1.143 29 L CA -0.098 54.656 54.840 -0.144 0.000 0.937 29 L CB 0.213 42.195 42.059 -0.128 0.000 1.225 29 L HN -0.066 nan 8.230 nan 0.000 0.507 30 N N 0.355 118.918 118.700 -0.229 0.000 2.292 30 N HA 0.364 5.104 4.740 -0.000 0.000 0.303 30 N C -1.009 174.178 175.510 -0.538 0.000 1.140 30 N CA -0.420 52.364 53.050 -0.445 0.000 0.788 30 N CB 1.952 40.120 38.487 -0.532 0.000 1.361 30 N HN 0.011 nan 8.380 nan 0.000 0.489 31 E N 0.431 120.187 120.200 -0.739 0.000 2.199 31 E HA 0.323 4.673 4.350 -0.000 0.000 0.265 31 E C -1.070 175.072 176.600 -0.762 0.000 0.882 31 E CA -0.484 55.597 56.400 -0.531 0.000 0.759 31 E CB 1.695 31.224 29.700 -0.286 0.000 1.148 31 E HN 0.410 nan 8.360 nan 0.000 0.412 32 W N 4.584 125.870 121.300 -0.025 0.000 2.394 32 W HA 0.319 4.979 4.660 -0.000 0.000 0.312 32 W C -2.267 174.328 176.519 0.126 0.000 0.981 32 W CA -2.170 55.161 57.345 -0.023 0.000 1.519 32 W CB 1.104 30.419 29.460 -0.242 0.000 1.304 32 W HN 0.312 nan 8.180 nan 0.000 0.412 33 P HA 0.035 nan 4.420 nan 0.000 0.257 33 P C 0.981 178.428 177.300 0.245 0.000 1.189 33 P CA 1.618 64.838 63.100 0.199 0.000 0.780 33 P CB 0.448 32.230 31.700 0.136 0.000 0.772 34 G N 2.001 110.873 108.800 0.120 0.000 2.213 34 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.226 34 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.226 34 G C 0.429 175.179 174.900 -0.250 0.000 0.992 34 G CA -0.133 44.917 45.100 -0.083 0.000 0.632 34 G HN 0.470 nan 8.290 nan 0.000 0.511 35 Y N -0.223 120.164 120.300 0.145 0.000 2.736 35 Y HA 0.590 5.140 4.550 -0.000 0.000 0.272 35 Y C 1.343 177.300 175.900 0.094 0.000 1.118 35 Y CA 0.925 59.101 58.100 0.128 0.000 1.248 35 Y CB 0.874 39.414 38.460 0.132 0.000 1.437 35 Y HN 0.445 nan 8.280 nan 0.000 0.481 36 T N -0.620 114.118 114.554 0.306 0.000 2.831 36 T HA 0.675 5.025 4.350 -0.000 0.000 0.333 36 T C -1.441 173.374 174.700 0.191 0.000 1.684 36 T CA -0.277 61.944 62.100 0.202 0.000 1.049 36 T CB 0.573 69.558 68.868 0.195 0.000 1.518 36 T HN 0.282 nan 8.240 nan 0.000 0.491 37 A N 1.817 124.716 122.820 0.132 0.000 2.257 37 A HA 0.810 5.129 4.320 -0.000 0.000 0.290 37 A C 0.770 178.422 177.584 0.114 0.000 1.201 37 A CA 0.102 52.183 52.037 0.073 0.000 0.863 37 A CB 0.017 19.034 19.000 0.029 0.000 1.256 37 A HN 1.689 nan 8.150 nan 0.000 0.506 38 S N 0.130 115.846 115.700 0.027 0.000 2.572 38 S HA 0.319 4.789 4.470 -0.000 0.000 0.279 38 S C 0.359 174.995 174.600 0.060 0.000 1.341 38 S CA -0.247 57.962 58.200 0.015 0.000 1.043 38 S CB -0.004 63.155 63.200 -0.069 0.000 0.887 38 S HN 0.804 nan 8.310 nan 0.000 0.516 39 M N 2.081 121.686 119.600 0.009 0.000 2.245 39 M HA 0.126 4.606 4.480 -0.000 0.000 0.330 39 M C 0.155 176.371 176.300 -0.139 0.000 1.098 39 M CA -0.042 55.218 55.300 -0.068 0.000 1.172 39 M CB 0.561 32.848 32.600 -0.521 0.000 1.467 39 M HN 0.912 nan 8.290 nan 0.000 0.454 40 Q N 3.280 122.945 119.800 -0.225 0.000 2.243 40 Q HA 0.286 4.626 4.340 -0.000 0.000 0.252 40 Q C -0.902 174.860 176.000 -0.397 0.000 0.909 40 Q CA -0.555 54.992 55.803 -0.426 0.000 0.922 40 Q CB 1.044 29.278 28.738 -0.840 0.000 1.215 40 Q HN 0.699 nan 8.270 nan 0.000 0.427 41 R N 1.444 121.795 120.500 -0.248 0.000 2.538 41 R HA 0.085 4.425 4.340 -0.000 0.000 0.282 41 R C 0.871 177.103 176.300 -0.112 0.000 1.009 41 R CA 1.388 57.391 56.100 -0.161 0.000 1.063 41 R CB 0.190 30.422 30.300 -0.113 0.000 0.945 41 R HN 1.056 nan 8.270 nan 0.000 0.414 42 G N 1.256 110.048 108.800 -0.014 0.000 2.258 42 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.233 42 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.233 42 G C 0.028 175.002 174.900 0.123 0.000 1.006 42 G CA -0.290 44.858 45.100 0.079 0.000 0.620 42 G HN 0.747 nan 8.290 nan 0.000 0.511 43 H N 0.608 119.632 119.070 -0.077 0.000 2.707 43 H HA 0.481 5.037 4.556 -0.000 0.000 0.359 43 H C 0.624 175.711 175.328 -0.401 0.000 1.113 43 H CA -0.140 55.711 56.048 -0.328 0.000 1.422 43 H CB 0.474 30.141 29.762 -0.158 0.000 1.443 43 H HN 0.156 nan 8.280 nan 0.000 0.591 44 R N 3.164 123.195 120.500 -0.781 0.000 2.868 44 R HA -0.004 4.336 4.340 -0.000 0.000 0.289 44 R C -0.021 176.255 176.300 -0.039 0.000 1.443 44 R CA -0.393 55.488 56.100 -0.366 0.000 1.651 44 R CB 0.316 30.440 30.300 -0.293 0.000 1.242 44 R HN 0.693 nan 8.270 nan 0.000 0.621 45 W N 0.680 121.907 121.300 -0.120 0.000 2.325 45 W HA -0.139 4.521 4.660 -0.000 0.000 0.299 45 W C 0.943 177.515 176.519 0.088 0.000 1.215 45 W CA 0.566 57.938 57.345 0.045 0.000 1.244 45 W CB -0.144 29.347 29.460 0.052 0.000 1.140 45 W HN 0.227 nan 8.180 nan 0.000 0.523 46 M N 1.717 121.494 119.600 0.295 0.000 2.047 46 M HA 0.232 4.712 4.480 -0.000 0.000 0.342 46 M C -0.914 175.406 176.300 0.035 0.000 1.058 46 M CA -0.538 54.882 55.300 0.199 0.000 0.991 46 M CB 0.248 32.987 32.600 0.231 0.000 1.474 46 M HN -0.222 nan 8.290 nan 0.000 0.419 47 N N 5.940 124.675 118.700 0.059 0.000 2.501 47 N HA 0.344 5.083 4.740 -0.000 0.000 0.245 47 N C -1.499 174.008 175.510 -0.004 0.000 0.974 47 N CA -0.287 52.756 53.050 -0.013 0.000 0.941 47 N CB 0.435 38.976 38.487 0.090 0.000 1.122 47 N HN 0.809 nan 8.380 nan 0.000 0.507 48 I N 2.851 123.390 120.570 -0.051 0.000 2.278 48 I HA 0.102 4.272 4.170 -0.000 0.000 0.296 48 I C 0.859 177.000 176.117 0.040 0.000 1.121 48 I CA -0.410 60.891 61.300 0.002 0.000 1.267 48 I CB 0.251 38.250 38.000 -0.002 0.000 1.447 48 I HN 0.205 nan 8.210 nan 0.000 0.509 49 E N 6.858 127.072 120.200 0.024 0.000 2.392 49 E HA 0.349 4.699 4.350 -0.000 0.000 0.259 49 E C -0.181 176.595 176.600 0.293 0.000 1.108 49 E CA -0.103 56.361 56.400 0.106 0.000 0.916 49 E CB 1.010 30.712 29.700 0.002 0.000 0.989 49 E HN 0.483 nan 8.360 nan 0.000 0.432 50 R N 1.189 121.912 120.500 0.372 0.000 2.744 50 R HA 0.579 4.919 4.340 -0.000 0.000 0.279 50 R C -0.121 176.285 176.300 0.176 0.000 0.977 50 R CA -0.781 55.530 56.100 0.351 0.000 0.906 50 R CB 2.449 32.934 30.300 0.310 0.000 1.197 50 R HN 0.282 nan 8.270 nan 0.000 0.463 51 R N 1.815 122.267 120.500 -0.081 0.000 2.542 51 R HA 0.149 4.489 4.340 -0.000 0.000 0.284 51 R C -1.289 174.831 176.300 -0.301 0.000 1.167 51 R CA -0.327 55.575 56.100 -0.329 0.000 1.000 51 R CB 1.739 31.478 30.300 -0.935 0.000 1.229 51 R HN 0.701 nan 8.270 nan 0.000 0.416 52 E N 3.392 123.473 120.200 -0.198 0.000 2.266 52 E HA 0.364 4.714 4.350 -0.000 0.000 0.277 52 E C -0.540 175.969 176.600 -0.152 0.000 1.018 52 E CA -0.574 55.739 56.400 -0.146 0.000 0.840 52 E CB 1.596 31.248 29.700 -0.080 0.000 1.082 52 E HN 0.349 nan 8.360 nan 0.000 0.395 53 R N 0.863 121.295 120.500 -0.113 0.000 2.807 53 R HA 0.617 4.956 4.340 -0.000 0.000 0.276 53 R C -0.069 176.176 176.300 -0.092 0.000 0.979 53 R CA -0.448 55.566 56.100 -0.143 0.000 0.928 53 R CB 2.014 32.215 30.300 -0.164 0.000 1.191 53 R HN 0.782 nan 8.270 nan 0.000 0.471 54 G N 0.755 109.450 108.800 -0.175 0.000 2.796 54 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.226 54 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.226 54 G C -0.538 174.333 174.900 -0.049 0.000 1.381 54 G CA -0.268 44.766 45.100 -0.110 0.000 0.867 54 G HN 0.775 nan 8.290 nan 0.000 0.552 55 T N -2.664 111.871 114.554 -0.032 0.000 2.907 55 T HA 0.593 4.943 4.350 -0.000 0.000 0.292 55 T C -0.144 174.560 174.700 0.007 0.000 1.043 55 T CA -0.138 61.962 62.100 -0.001 0.000 1.003 55 T CB 2.072 70.936 68.868 -0.007 0.000 1.084 55 T HN 1.618 nan 8.240 nan 0.000 0.483 56 Y N 3.877 124.143 120.300 -0.057 0.000 2.805 56 Y HA 0.268 4.818 4.550 -0.000 0.000 0.337 56 Y C -1.332 174.515 175.900 -0.089 0.000 1.252 56 Y CA -1.011 57.050 58.100 -0.065 0.000 1.515 56 Y CB 0.769 39.199 38.460 -0.051 0.000 1.305 56 Y HN 0.508 nan 8.280 nan 0.000 0.600 57 P HA 0.160 nan 4.420 nan 0.000 0.268 57 P C -0.525 176.458 177.300 -0.528 0.000 1.329 57 P CA 0.396 62.801 63.100 -1.158 0.000 0.899 57 P CB 0.389 31.278 31.700 -1.352 0.000 1.378 58 R N 1.148 121.440 120.500 -0.346 0.000 3.130 58 R HA 0.209 4.549 4.340 -0.000 0.000 0.348 58 R C 0.078 176.321 176.300 -0.094 0.000 1.241 58 R CA -0.315 55.637 56.100 -0.248 0.000 1.141 58 R CB -0.117 30.022 30.300 -0.268 0.000 1.453 58 R HN 0.359 nan 8.270 nan 0.000 0.590 59 N N -0.005 118.653 118.700 -0.071 0.000 2.476 59 N HA 0.320 5.060 4.740 -0.000 0.000 0.276 59 N C -0.652 174.866 175.510 0.014 0.000 1.204 59 N CA -0.693 52.371 53.050 0.024 0.000 0.974 59 N CB 0.942 39.440 38.487 0.017 0.000 1.204 59 N HN -0.019 nan 8.380 nan 0.000 0.543 60 D N -1.236 119.193 120.400 0.048 0.000 2.768 60 D HA 0.510 5.150 4.640 -0.000 0.000 0.327 60 D C -1.245 175.033 176.300 -0.036 0.000 1.302 60 D CA -0.635 53.366 54.000 0.001 0.000 0.897 60 D CB 0.955 41.748 40.800 -0.012 0.000 1.420 60 D HN 0.645 nan 8.370 nan 0.000 0.494 61 I N -0.775 119.741 120.570 -0.090 0.000 2.918 61 I HA 0.497 4.667 4.170 -0.000 0.000 0.301 61 I C -1.940 173.984 176.117 -0.323 0.000 1.312 61 I CA -0.590 60.583 61.300 -0.212 0.000 1.007 61 I CB 1.958 39.829 38.000 -0.216 0.000 1.281 61 I HN 0.432 nan 8.210 nan 0.000 0.440 62 N N 4.126 122.543 118.700 -0.473 0.000 2.396 62 N HA 0.456 5.196 4.740 -0.000 0.000 0.275 62 N C -2.052 173.197 175.510 -0.435 0.000 1.218 62 N CA -0.442 52.374 53.050 -0.390 0.000 0.812 62 N CB 2.061 40.492 38.487 -0.093 0.000 1.592 62 N HN 0.394 nan 8.380 nan 0.000 0.480 63 Y N -0.235 120.170 120.300 0.174 0.000 2.524 63 Y HA 0.522 5.071 4.550 -0.000 0.000 0.344 63 Y C 0.437 176.296 175.900 -0.068 0.000 1.012 63 Y CA -0.919 57.257 58.100 0.127 0.000 1.068 63 Y CB 2.185 40.685 38.460 0.066 0.000 1.249 63 Y HN 0.207 nan 8.280 nan 0.000 0.468 64 R N 2.980 123.388 120.500 -0.154 0.000 2.415 64 R HA 0.426 4.766 4.340 -0.000 0.000 0.292 64 R C -3.212 172.973 176.300 -0.192 0.000 1.295 64 R CA -1.944 53.903 56.100 -0.422 0.000 1.137 64 R CB 1.066 30.665 30.300 -1.169 0.000 1.135 64 R HN 0.354 nan 8.270 nan 0.000 0.560 65 P HA 0.032 nan 4.420 nan 0.000 0.263 65 P C -1.059 176.327 177.300 0.143 0.000 1.195 65 P CA 0.419 63.571 63.100 0.086 0.000 0.762 65 P CB 0.958 32.731 31.700 0.121 0.000 0.799 66 T N 6.009 120.634 114.554 0.118 0.000 3.064 66 T HA 0.338 4.688 4.350 -0.000 0.000 0.367 66 T C -2.247 172.551 174.700 0.164 0.000 1.202 66 T CA -1.379 60.809 62.100 0.148 0.000 1.133 66 T CB 0.963 69.871 68.868 0.068 0.000 1.074 66 T HN 0.297 nan 8.240 nan 0.000 0.519 67 P HA 0.371 nan 4.420 nan 0.000 0.338 67 P C -0.143 177.242 177.300 0.142 0.000 1.308 67 P CA -0.657 62.561 63.100 0.197 0.000 0.753 67 P CB 0.867 32.700 31.700 0.222 0.000 1.579 68 C N 0.874 120.264 119.300 0.151 0.000 2.527 68 C HA 0.237 4.697 4.460 -0.000 0.000 0.396 68 C C 2.256 177.291 174.990 0.075 0.000 1.289 68 C CA -0.491 58.531 59.018 0.007 0.000 2.047 68 C CB -1.242 26.364 27.740 -0.224 0.000 2.568 68 C HN 0.350 nan 8.230 nan 0.000 0.573 69 M N 2.743 122.260 119.600 -0.138 0.000 2.460 69 M HA -0.012 4.468 4.480 -0.000 0.000 0.263 69 M C 1.032 177.328 176.300 -0.006 0.000 1.071 69 M CA 1.091 56.286 55.300 -0.175 0.000 1.096 69 M CB -1.561 30.721 32.600 -0.530 0.000 1.408 69 M HN 0.940 nan 8.290 nan 0.000 0.463 70 H N -0.922 118.077 119.070 -0.118 0.000 2.594 70 H HA -0.143 4.413 4.556 -0.000 0.000 0.316 70 H C 0.555 175.835 175.328 -0.079 0.000 1.107 70 H CA 0.392 56.389 56.048 -0.085 0.000 1.133 70 H CB -2.376 27.346 29.762 -0.068 0.000 1.459 70 H HN 0.589 nan 8.280 nan 0.000 0.411 71 C N -1.440 117.852 119.300 -0.014 0.000 2.741 71 C HA 0.031 4.491 4.460 -0.000 0.000 0.403 71 C C 2.166 177.170 174.990 0.023 0.000 1.282 71 C CA -0.314 58.704 59.018 -0.000 0.000 2.053 71 C CB 0.752 28.504 27.740 0.020 0.000 2.731 71 C HN 0.682 nan 8.230 nan 0.000 0.680 72 E N 0.635 120.857 120.200 0.036 0.000 2.106 72 E HA -0.162 4.187 4.350 -0.000 0.000 0.192 72 E C 0.954 177.579 176.600 0.042 0.000 0.984 72 E CA 1.057 57.484 56.400 0.045 0.000 0.806 72 E CB -0.104 29.636 29.700 0.066 0.000 0.750 72 E HN 0.805 nan 8.360 nan 0.000 0.458 73 N N 0.539 119.266 118.700 0.045 0.000 3.040 73 N HA 0.255 4.995 4.740 -0.000 0.000 0.305 73 N C -1.124 174.409 175.510 0.039 0.000 1.611 73 N CA -0.416 52.659 53.050 0.041 0.000 1.049 73 N CB 0.493 39.006 38.487 0.044 0.000 1.342 73 N HN -0.030 nan 8.380 nan 0.000 0.497 74 A N 2.109 124.947 122.820 0.030 0.000 2.515 74 A HA 0.165 4.485 4.320 -0.000 0.000 0.263 74 A C -1.461 176.134 177.584 0.019 0.000 1.096 74 A CA -0.849 51.202 52.037 0.023 0.000 0.769 74 A CB 0.296 19.295 19.000 -0.002 0.000 1.040 74 A HN 0.474 nan 8.150 nan 0.000 0.505 75 P HA -0.141 nan 4.420 nan 0.000 0.215 75 P C 1.507 178.809 177.300 0.002 0.000 1.157 75 P CA 1.848 64.954 63.100 0.010 0.000 0.863 75 P CB -0.150 31.553 31.700 0.005 0.000 0.787 76 C N -2.698 116.600 119.300 -0.003 0.000 2.437 76 C HA 0.046 4.506 4.460 -0.000 0.000 0.283 76 C C 2.495 177.482 174.990 -0.005 0.000 1.424 76 C CA -0.137 58.875 59.018 -0.010 0.000 1.782 76 C CB -1.861 25.864 27.740 -0.024 0.000 1.833 76 C HN 0.053 nan 8.230 nan 0.000 0.532 77 V N 1.630 121.543 119.914 -0.001 0.000 2.535 77 V HA 0.005 4.125 4.120 -0.000 0.000 0.246 77 V C 3.017 179.123 176.094 0.020 0.000 1.045 77 V CA 1.919 64.226 62.300 0.012 0.000 1.058 77 V CB -1.072 30.760 31.823 0.014 0.000 0.689 77 V HN 0.590 nan 8.190 nan 0.000 0.461 78 A N -0.356 122.473 122.820 0.015 0.000 1.930 78 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 78 A C 1.942 179.532 177.584 0.011 0.000 1.175 78 A CA 1.410 53.456 52.037 0.015 0.000 0.627 78 A CB -0.192 18.816 19.000 0.013 0.000 0.815 78 A HN 0.503 nan 8.150 nan 0.000 0.443 79 K N -0.721 119.683 120.400 0.007 0.000 2.699 79 K HA 0.204 4.524 4.320 -0.000 0.000 0.210 79 K C 0.785 177.389 176.600 0.006 0.000 1.076 79 K CA 0.365 56.654 56.287 0.004 0.000 1.109 79 K CB 0.508 33.006 32.500 -0.002 0.000 0.862 79 K HN 0.343 nan 8.250 nan 0.000 0.470 80 G N 1.032 109.839 108.800 0.013 0.000 3.337 80 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.246 80 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.246 80 G C 0.482 175.397 174.900 0.025 0.000 1.131 80 G CA -0.312 44.799 45.100 0.018 0.000 0.773 80 G HN 0.362 nan 8.290 nan 0.000 0.544 81 N N 0.595 119.307 118.700 0.020 0.000 2.701 81 N HA -0.261 4.479 4.740 -0.000 0.000 0.257 81 N C 1.571 177.096 175.510 0.025 0.000 0.969 81 N CA 1.510 54.572 53.050 0.020 0.000 0.786 81 N CB -1.175 37.321 38.487 0.015 0.000 0.917 81 N HN 0.965 nan 8.380 nan 0.000 0.541 82 G N -1.810 107.010 108.800 0.034 0.000 2.205 82 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.261 82 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.261 82 G C 0.930 175.864 174.900 0.057 0.000 0.980 82 G CA 0.904 46.028 45.100 0.040 0.000 0.632 82 G HN 1.065 nan 8.290 nan 0.000 0.533 83 A N -0.791 122.063 122.820 0.056 0.000 2.167 83 A HA 0.611 4.931 4.320 -0.000 0.000 0.214 83 A C 0.916 178.554 177.584 0.090 0.000 1.151 83 A CA 1.614 53.690 52.037 0.066 0.000 0.735 83 A CB 0.274 19.306 19.000 0.054 0.000 0.802 83 A HN 1.161 nan 8.150 nan 0.000 0.467 84 V N 0.252 120.224 119.914 0.096 0.000 2.686 84 V HA 0.509 4.629 4.120 -0.000 0.000 0.306 84 V C -0.739 175.447 176.094 0.152 0.000 1.065 84 V CA -0.897 61.453 62.300 0.083 0.000 0.894 84 V CB 1.153 32.978 31.823 0.003 0.000 1.004 84 V HN 0.449 nan 8.190 nan 0.000 0.424 85 Y N 1.519 121.810 120.300 -0.014 0.000 2.686 85 Y HA 0.854 5.404 4.550 -0.000 0.000 0.330 85 Y C -0.449 175.455 175.900 0.006 0.000 1.082 85 Y CA -1.549 56.549 58.100 -0.004 0.000 1.158 85 Y CB 1.631 40.087 38.460 -0.007 0.000 1.333 85 Y HN 0.584 nan 8.280 nan 0.000 0.519 86 Q N 1.603 121.482 119.800 0.132 0.000 2.304 86 Q HA 0.479 4.819 4.340 -0.000 0.000 0.270 86 Q C -1.401 174.676 176.000 0.127 0.000 1.035 86 Q CA -0.900 54.925 55.803 0.037 0.000 0.781 86 Q CB 1.742 30.506 28.738 0.042 0.000 1.261 86 Q HN 0.897 nan 8.270 nan 0.000 0.444 87 R N 2.303 122.857 120.500 0.091 0.000 2.532 87 R HA 0.206 4.546 4.340 -0.000 0.000 0.272 87 R C 0.499 176.853 176.300 0.091 0.000 1.032 87 R CA -0.520 55.661 56.100 0.136 0.000 1.089 87 R CB 0.784 31.173 30.300 0.148 0.000 1.098 87 R HN 0.734 nan 8.270 nan 0.000 0.526 88 E N 1.252 121.502 120.200 0.083 0.000 2.097 88 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 88 E C 0.945 177.561 176.600 0.027 0.000 1.000 88 E CA 1.880 58.310 56.400 0.050 0.000 0.804 88 E CB -0.056 29.669 29.700 0.042 0.000 0.740 88 E HN 0.638 nan 8.360 nan 0.000 0.454 89 D N -0.936 119.492 120.400 0.046 0.000 2.392 89 D HA -0.057 4.583 4.640 -0.000 0.000 0.228 89 D C 1.303 177.615 176.300 0.020 0.000 1.003 89 D CA 0.985 54.993 54.000 0.012 0.000 0.917 89 D CB -0.009 40.861 40.800 0.117 0.000 0.890 89 D HN 0.304 nan 8.370 nan 0.000 0.532 90 G N 0.011 108.826 108.800 0.025 0.000 2.234 90 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.235 90 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.235 90 G C 0.284 175.211 174.900 0.045 0.000 0.997 90 G CA -0.034 45.063 45.100 -0.004 0.000 0.623 90 G HN 0.434 nan 8.290 nan 0.000 0.514 91 I N 2.054 122.675 120.570 0.084 0.000 2.662 91 I HA 0.229 4.399 4.170 -0.000 0.000 0.285 91 I C 0.712 176.875 176.117 0.077 0.000 1.161 91 I CA -0.010 61.352 61.300 0.103 0.000 1.415 91 I CB 0.964 39.004 38.000 0.066 0.000 1.385 91 I HN -0.072 nan 8.210 nan 0.000 0.552 92 V N 8.415 128.440 119.914 0.186 0.000 2.383 92 V HA 0.391 4.511 4.120 -0.000 0.000 0.275 92 V C 0.147 176.116 176.094 -0.207 0.000 1.036 92 V CA -0.377 61.870 62.300 -0.088 0.000 0.889 92 V CB 1.132 32.863 31.823 -0.152 0.000 0.985 92 V HN 0.461 nan 8.190 nan 0.000 0.459 93 L N 5.683 126.635 121.223 -0.451 0.000 2.381 93 L HA 0.614 4.954 4.340 -0.000 0.000 0.268 93 L C -0.472 176.165 176.870 -0.388 0.000 0.997 93 L CA -0.602 53.962 54.840 -0.459 0.000 0.818 93 L CB 2.448 44.154 42.059 -0.589 0.000 1.310 93 L HN 0.433 nan 8.230 nan 0.000 0.416 94 I N 1.724 122.179 120.570 -0.192 0.000 2.474 94 I HA 0.081 4.251 4.170 -0.000 0.000 0.287 94 I C 0.254 176.395 176.117 0.040 0.000 1.048 94 I CA -0.133 61.125 61.300 -0.071 0.000 1.383 94 I CB 0.985 38.930 38.000 -0.091 0.000 1.412 94 I HN 0.589 nan 8.210 nan 0.000 0.531 95 D N 8.725 129.205 120.400 0.133 0.000 2.338 95 D HA 0.102 4.742 4.640 -0.000 0.000 0.255 95 D C -1.671 174.670 176.300 0.067 0.000 1.237 95 D CA -1.609 52.483 54.000 0.153 0.000 0.883 95 D CB 1.624 42.500 40.800 0.126 0.000 1.087 95 D HN 0.227 nan 8.370 nan 0.000 0.485 96 P HA -0.188 nan 4.420 nan 0.000 0.218 96 P C 0.938 178.250 177.300 0.020 0.000 1.154 96 P CA 1.252 64.370 63.100 0.030 0.000 0.872 96 P CB 0.451 32.178 31.700 0.044 0.000 0.790 97 E N -0.688 119.525 120.200 0.022 0.000 2.057 97 E HA -0.025 4.325 4.350 -0.000 0.000 0.190 97 E C 1.898 178.512 176.600 0.024 0.000 0.969 97 E CA 0.864 57.273 56.400 0.016 0.000 0.812 97 E CB -0.557 29.148 29.700 0.008 0.000 0.777 97 E HN 0.295 nan 8.360 nan 0.000 0.455 98 K N 0.969 121.385 120.400 0.026 0.000 2.152 98 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 98 K C 1.950 178.578 176.600 0.047 0.000 1.048 98 K CA 1.142 57.448 56.287 0.031 0.000 0.933 98 K CB -0.066 32.451 32.500 0.028 0.000 0.721 98 K HN 0.018 nan 8.250 nan 0.000 0.447 99 A N 1.467 124.319 122.820 0.054 0.000 2.167 99 A HA -0.039 4.281 4.320 -0.000 0.000 0.214 99 A C 0.291 177.936 177.584 0.102 0.000 1.151 99 A CA 0.328 52.410 52.037 0.075 0.000 0.735 99 A CB -0.093 18.945 19.000 0.063 0.000 0.802 99 A HN 0.129 nan 8.150 nan 0.000 0.467 100 K N 0.023 120.465 120.400 0.070 0.000 2.466 100 K HA 0.248 4.568 4.320 -0.000 0.000 0.278 100 K C 0.931 177.620 176.600 0.147 0.000 1.048 100 K CA 0.770 57.104 56.287 0.078 0.000 1.088 100 K CB -0.150 32.374 32.500 0.041 0.000 0.884 100 K HN 0.646 nan 8.250 nan 0.000 0.478 101 G N 3.111 112.076 108.800 0.275 0.000 2.142 101 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.225 101 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.225 101 G C -0.344 174.708 174.900 0.254 0.000 1.015 101 G CA -0.183 45.102 45.100 0.309 0.000 0.716 101 G HN 0.577 nan 8.290 nan 0.000 0.508 102 K N -0.062 120.543 120.400 0.340 0.000 2.752 102 K HA 0.310 4.630 4.320 -0.000 0.000 0.199 102 K C 1.171 177.820 176.600 0.082 0.000 1.069 102 K CA -0.670 55.703 56.287 0.144 0.000 1.033 102 K CB 0.955 33.526 32.500 0.118 0.000 1.229 102 K HN 0.130 nan 8.250 nan 0.000 0.572 103 K N 0.999 121.200 120.400 -0.332 0.000 2.209 103 K HA -0.193 4.127 4.320 -0.000 0.000 0.204 103 K C 0.858 177.350 176.600 -0.180 0.000 1.048 103 K CA 1.425 57.396 56.287 -0.528 0.000 0.940 103 K CB 0.197 32.202 32.500 -0.825 0.000 0.729 103 K HN 0.351 nan 8.250 nan 0.000 0.451 104 E N 1.209 121.335 120.200 -0.122 0.000 2.114 104 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 104 E C 1.763 178.342 176.600 -0.035 0.000 1.008 104 E CA 1.167 57.525 56.400 -0.071 0.000 0.810 104 E CB -0.455 29.216 29.700 -0.047 0.000 0.739 104 E HN 0.254 nan 8.360 nan 0.000 0.456 105 L N 0.265 121.490 121.223 0.004 0.000 2.137 105 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 105 L C 2.307 179.173 176.870 -0.007 0.000 1.085 105 L CA 0.994 55.842 54.840 0.013 0.000 0.760 105 L CB -0.653 41.436 42.059 0.049 0.000 0.893 105 L HN 0.213 nan 8.230 nan 0.000 0.434 106 L N -0.508 120.710 121.223 -0.008 0.000 2.083 106 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 106 L C 2.004 178.839 176.870 -0.059 0.000 1.083 106 L CA 1.180 55.996 54.840 -0.039 0.000 0.752 106 L CB -0.641 41.391 42.059 -0.045 0.000 0.899 106 L HN 0.335 nan 8.230 nan 0.000 0.433 107 D N -0.601 119.765 120.400 -0.056 0.000 2.348 107 D HA -0.100 4.540 4.640 -0.000 0.000 0.216 107 D C 1.956 178.227 176.300 -0.048 0.000 0.970 107 D CA 1.596 55.562 54.000 -0.057 0.000 0.889 107 D CB 0.068 40.834 40.800 -0.057 0.000 0.912 107 D HN 0.450 nan 8.370 nan 0.000 0.524 108 T N -2.417 112.113 114.554 -0.039 0.000 3.129 108 T HA 0.061 4.411 4.350 -0.000 0.000 0.251 108 T C 0.867 175.549 174.700 -0.031 0.000 1.117 108 T CA -0.390 61.691 62.100 -0.031 0.000 1.034 108 T CB -0.348 68.507 68.868 -0.021 0.000 0.968 108 T HN -0.041 nan 8.240 nan 0.000 0.526 109 C N 2.945 122.222 119.300 -0.037 0.000 2.264 109 C HA 0.558 5.018 4.460 -0.000 0.000 0.324 109 C C -1.160 173.799 174.990 -0.052 0.000 1.267 109 C CA -1.666 57.339 59.018 -0.021 0.000 1.618 109 C CB 1.069 28.798 27.740 -0.018 0.000 2.278 109 C HN 0.351 nan 8.230 nan 0.000 0.499 110 P HA -0.014 nan 4.420 nan 0.000 0.222 110 P C 0.405 177.505 177.300 -0.333 0.000 1.153 110 P CA 1.258 64.208 63.100 -0.250 0.000 0.798 110 P CB 0.076 31.553 31.700 -0.372 0.000 0.796 111 Y N -1.156 119.125 120.300 -0.031 0.000 2.490 111 Y HA 0.278 4.828 4.550 -0.000 0.000 0.285 111 Y C 1.753 177.629 175.900 -0.040 0.000 1.117 111 Y CA 0.643 58.730 58.100 -0.022 0.000 1.262 111 Y CB -0.647 37.808 38.460 -0.009 0.000 1.043 111 Y HN -0.086 nan 8.280 nan 0.000 0.553 112 G N 0.840 109.667 108.800 0.046 0.000 2.298 112 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.287 112 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.287 112 G C 0.648 175.497 174.900 -0.086 0.000 1.075 112 G CA 0.512 45.578 45.100 -0.058 0.000 0.960 112 G HN 0.544 nan 8.290 nan 0.000 0.502 113 V N -2.535 117.366 119.914 -0.021 0.000 3.608 113 V HA 0.539 4.659 4.120 -0.000 0.000 0.269 113 V C 1.412 177.515 176.094 0.015 0.000 1.245 113 V CA 1.321 63.646 62.300 0.041 0.000 1.138 113 V CB -0.448 31.412 31.823 0.061 0.000 0.841 113 V HN 0.774 nan 8.190 nan 0.000 0.451 114 M N 0.125 119.637 119.600 -0.147 0.000 2.367 114 M HA 0.715 5.195 4.480 -0.000 0.000 0.339 114 M C -1.288 174.836 176.300 -0.294 0.000 1.177 114 M CA -0.574 54.656 55.300 -0.117 0.000 1.068 114 M CB 1.341 33.875 32.600 -0.111 0.000 1.602 114 M HN 0.014 nan 8.290 nan 0.000 0.457 115 Y N 0.368 120.570 120.300 -0.164 0.000 2.499 115 Y HA 0.413 4.963 4.550 -0.000 0.000 0.347 115 Y C -0.998 174.836 175.900 -0.110 0.000 0.987 115 Y CA -1.006 56.932 58.100 -0.269 0.000 1.044 115 Y CB 1.434 39.377 38.460 -0.861 0.000 1.245 115 Y HN 0.742 nan 8.280 nan 0.000 0.461 116 W N 5.090 126.408 121.300 0.029 0.000 2.311 116 W HA 0.198 4.858 4.660 -0.000 0.000 0.310 116 W C -0.695 176.053 176.519 0.381 0.000 1.274 116 W CA -0.258 57.180 57.345 0.155 0.000 1.215 116 W CB 1.005 30.528 29.460 0.105 0.000 1.227 116 W HN 0.551 nan 8.180 nan 0.000 0.523 117 N N 4.967 123.454 118.700 -0.356 0.000 2.439 117 N HA -0.029 4.711 4.740 -0.000 0.000 0.249 117 N C 0.942 176.128 175.510 -0.540 0.000 1.003 117 N CA 0.174 53.095 53.050 -0.215 0.000 0.942 117 N CB 1.039 39.458 38.487 -0.114 0.000 1.115 117 N HN 0.461 nan 8.380 nan 0.000 0.505 118 E N 2.750 122.839 120.200 -0.185 0.000 2.023 118 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 118 E C 1.067 177.632 176.600 -0.059 0.000 1.003 118 E CA 1.304 57.688 56.400 -0.027 0.000 0.809 118 E CB -0.015 29.736 29.700 0.085 0.000 0.755 118 E HN 0.782 nan 8.360 nan 0.000 0.449 119 E N 0.420 120.577 120.200 -0.071 0.000 2.058 119 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 119 E C 1.597 178.150 176.600 -0.079 0.000 0.997 119 E CA 1.097 57.463 56.400 -0.057 0.000 0.801 119 E CB 0.171 29.836 29.700 -0.059 0.000 0.746 119 E HN 0.089 nan 8.360 nan 0.000 0.450 120 E N 0.496 120.616 120.200 -0.133 0.000 2.481 120 E HA -0.028 4.322 4.350 -0.000 0.000 0.195 120 E C -0.047 176.427 176.600 -0.211 0.000 1.047 120 E CA 0.041 56.357 56.400 -0.139 0.000 0.867 120 E CB -0.039 29.586 29.700 -0.124 0.000 0.858 120 E HN 0.301 nan 8.360 nan 0.000 0.513 121 N N 0.604 119.105 118.700 -0.331 0.000 2.705 121 N HA -0.187 4.553 4.740 -0.000 0.000 0.255 121 N C -0.721 174.398 175.510 -0.651 0.000 1.008 121 N CA 0.708 53.517 53.050 -0.402 0.000 0.742 121 N CB -1.120 37.402 38.487 0.057 0.000 0.906 121 N HN 0.057 nan 8.380 nan 0.000 0.541 122 V N -0.886 118.402 119.914 -1.043 0.000 3.120 122 V HA 0.740 4.860 4.120 -0.000 0.000 0.303 122 V C -0.829 174.963 176.094 -0.504 0.000 1.238 122 V CA -0.449 61.516 62.300 -0.559 0.000 1.008 122 V CB 2.170 33.872 31.823 -0.201 0.000 1.064 122 V HN 0.343 nan 8.190 nan 0.000 0.434 123 A N 4.279 127.073 122.820 -0.044 0.000 2.388 123 A HA 0.779 5.099 4.320 -0.000 0.000 0.257 123 A C -0.313 177.247 177.584 -0.039 0.000 1.095 123 A CA -0.136 51.953 52.037 0.086 0.000 0.791 123 A CB 0.510 19.612 19.000 0.169 0.000 1.029 123 A HN 0.852 nan 8.150 nan 0.000 0.489 124 Q N 0.168 119.937 119.800 -0.051 0.000 2.456 124 Q HA 0.641 4.981 4.340 -0.000 0.000 0.283 124 Q C -1.083 174.643 176.000 -0.456 0.000 1.084 124 Q CA -0.966 54.706 55.803 -0.218 0.000 0.801 124 Q CB 2.707 31.468 28.738 0.039 0.000 1.434 124 Q HN 0.877 nan 8.270 nan 0.000 0.419 125 K N -1.846 117.927 120.400 -1.045 0.000 2.872 125 K HA 0.309 4.629 4.320 -0.000 0.000 0.291 125 K C -1.374 174.524 176.600 -1.170 0.000 1.000 125 K CA -0.759 54.897 56.287 -1.052 0.000 0.750 125 K CB -0.103 32.160 32.500 -0.394 0.000 1.415 125 K HN 0.578 nan 8.250 nan 0.000 0.361 126 C N 2.160 121.190 119.300 -0.451 0.000 2.592 126 C HA 0.247 4.706 4.460 -0.000 0.000 0.408 126 C C 1.485 176.443 174.990 -0.053 0.000 1.436 126 C CA 1.019 59.984 59.018 -0.087 0.000 1.595 126 C CB -1.174 26.661 27.740 0.158 0.000 2.487 126 C HN 0.724 nan 8.230 nan 0.000 0.610 127 T N 2.441 117.002 114.554 0.011 0.000 3.054 127 T HA 0.110 4.460 4.350 -0.000 0.000 0.255 127 T C 1.002 175.769 174.700 0.111 0.000 1.035 127 T CA 0.388 62.537 62.100 0.081 0.000 0.941 127 T CB -0.283 68.615 68.868 0.049 0.000 1.026 127 T HN 1.022 nan 8.240 nan 0.000 0.533 128 M N 1.031 120.673 119.600 0.070 0.000 2.682 128 M HA -0.249 4.231 4.480 -0.000 0.000 0.196 128 M C 0.129 176.320 176.300 -0.181 0.000 0.542 128 M CA 0.494 55.721 55.300 -0.121 0.000 0.593 128 M CB -2.323 30.079 32.600 -0.330 0.000 2.183 128 M HN 0.634 nan 8.290 nan 0.000 0.663 129 C N -1.051 118.222 119.300 -0.046 0.000 3.592 129 C HA -0.167 4.293 4.460 -0.000 0.000 0.281 129 C C 2.060 176.794 174.990 -0.425 0.000 1.400 129 C CA 0.516 59.416 59.018 -0.196 0.000 2.104 129 C CB -3.224 24.238 27.740 -0.463 0.000 1.369 129 C HN 0.976 nan 8.230 nan 0.000 0.597 130 A N 1.061 123.773 122.820 -0.179 0.000 2.024 130 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 130 A C 2.082 179.457 177.584 -0.349 0.000 1.164 130 A CA 2.015 53.967 52.037 -0.141 0.000 0.643 130 A CB -0.612 18.489 19.000 0.168 0.000 0.806 130 A HN 1.047 nan 8.150 nan 0.000 0.451 131 H N -0.780 117.749 119.070 -0.902 0.000 2.456 131 H HA 0.016 4.572 4.556 -0.000 0.000 0.296 131 H C 1.714 176.593 175.328 -0.749 0.000 1.079 131 H CA 1.475 56.759 56.048 -1.274 0.000 1.322 131 H CB -0.642 28.127 29.762 -1.654 0.000 1.388 131 H HN 0.473 nan 8.280 nan 0.000 0.538 132 L N 0.242 120.665 121.223 -1.332 0.000 2.202 132 L HA 0.024 4.364 4.340 -0.000 0.000 0.205 132 L C 2.736 179.355 176.870 -0.419 0.000 1.083 132 L CA 0.270 54.481 54.840 -1.048 0.000 0.790 132 L CB -0.098 41.075 42.059 -1.477 0.000 0.942 132 L HN 0.138 nan 8.230 nan 0.000 0.452 133 L N -0.493 120.524 121.223 -0.344 0.000 2.217 133 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 133 L C 1.258 178.134 176.870 0.010 0.000 1.107 133 L CA 0.684 55.461 54.840 -0.106 0.000 0.783 133 L CB -0.401 41.525 42.059 -0.221 0.000 0.919 133 L HN 0.229 nan 8.230 nan 0.000 0.442 134 D N -0.715 119.661 120.400 -0.039 0.000 2.340 134 D HA -0.004 4.636 4.640 -0.000 0.000 0.220 134 D C 0.293 176.614 176.300 0.034 0.000 1.039 134 D CA 0.574 54.608 54.000 0.057 0.000 0.866 134 D CB 0.058 40.937 40.800 0.132 0.000 0.913 134 D HN 0.139 nan 8.370 nan 0.000 0.523 135 D N 0.549 120.941 120.400 -0.013 0.000 2.391 135 D HA 0.064 4.703 4.640 -0.000 0.000 0.245 135 D C 0.872 177.209 176.300 0.063 0.000 1.069 135 D CA -0.302 53.705 54.000 0.012 0.000 0.831 135 D CB 1.665 42.436 40.800 -0.048 0.000 1.204 135 D HN -0.262 nan 8.370 nan 0.000 0.503 136 E N 1.491 121.726 120.200 0.058 0.000 2.106 136 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 136 E C 1.672 178.301 176.600 0.049 0.000 0.984 136 E CA 0.662 57.092 56.400 0.051 0.000 0.806 136 E CB 0.139 29.862 29.700 0.039 0.000 0.750 136 E HN 0.419 nan 8.360 nan 0.000 0.458 137 S N 0.420 116.157 115.700 0.061 0.000 2.402 137 S HA -0.167 4.303 4.470 -0.000 0.000 0.233 137 S C 0.747 175.410 174.600 0.105 0.000 1.030 137 S CA 0.416 58.655 58.200 0.066 0.000 1.003 137 S CB -0.364 62.879 63.200 0.071 0.000 0.813 137 S HN 0.459 nan 8.310 nan 0.000 0.477 138 W N 3.051 124.282 121.300 -0.115 0.000 2.429 138 W HA 0.326 4.986 4.660 -0.000 0.000 0.431 138 W C 1.187 177.619 176.519 -0.145 0.000 1.038 138 W CA -0.568 56.678 57.345 -0.166 0.000 1.635 138 W CB -0.161 29.156 29.460 -0.239 0.000 1.721 138 W HN 0.277 nan 8.180 nan 0.000 0.366 139 A N 6.757 129.331 122.820 -0.410 0.000 1.884 139 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 139 A C -0.281 176.941 177.584 -0.603 0.000 1.197 139 A CA 1.822 53.607 52.037 -0.421 0.000 0.637 139 A CB -1.882 16.923 19.000 -0.325 0.000 0.827 139 A HN 0.479 nan 8.150 nan 0.000 0.450 140 P HA -0.180 nan 4.420 nan 0.000 0.217 140 P C -0.031 176.947 177.300 -0.537 0.000 1.151 140 P CA 1.573 64.134 63.100 -0.898 0.000 0.849 140 P CB -0.210 30.564 31.700 -1.543 0.000 0.787 141 K N -1.378 118.668 120.400 -0.590 0.000 3.150 141 K HA -0.184 4.136 4.320 -0.000 0.000 0.267 141 K C 0.185 176.793 176.600 0.013 0.000 1.028 141 K CA 0.642 56.868 56.287 -0.102 0.000 0.753 141 K CB -2.065 30.427 32.500 -0.013 0.000 1.288 141 K HN 0.414 nan 8.250 nan 0.000 0.473 142 M N -3.996 115.574 119.600 -0.049 0.000 2.603 142 M HA 0.512 4.992 4.480 -0.000 0.000 0.275 142 M C -3.100 173.015 176.300 -0.309 0.000 1.226 142 M CA -2.408 52.706 55.300 -0.309 0.000 0.870 142 M CB 2.041 34.567 32.600 -0.124 0.000 1.716 142 M HN -0.330 nan 8.290 nan 0.000 0.482 143 P HA 0.157 nan 4.420 nan 0.000 0.269 143 P C 0.055 177.216 177.300 -0.233 0.000 1.217 143 P CA -0.309 62.505 63.100 -0.477 0.000 0.783 143 P CB 0.466 31.829 31.700 -0.561 0.000 0.898 144 R N 1.115 121.501 120.500 -0.191 0.000 2.081 144 R HA -0.101 4.238 4.340 -0.000 0.000 0.235 144 R C 1.977 178.211 176.300 -0.111 0.000 1.131 144 R CA 1.651 57.697 56.100 -0.091 0.000 0.960 144 R CB -1.853 28.364 30.300 -0.137 0.000 0.856 144 R HN 0.612 nan 8.270 nan 0.000 0.436 145 C N -0.297 118.877 119.300 -0.210 0.000 2.435 145 C HA 0.161 4.621 4.460 -0.000 0.000 0.279 145 C C 2.771 177.382 174.990 -0.632 0.000 1.321 145 C CA 0.040 58.864 59.018 -0.322 0.000 1.752 145 C CB -1.258 26.299 27.740 -0.305 0.000 1.959 145 C HN 0.405 nan 8.230 nan 0.000 0.500 146 A N 0.364 122.757 122.820 -0.712 0.000 1.873 146 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 146 A C 2.300 179.769 177.584 -0.191 0.000 1.186 146 A CA 1.747 53.420 52.037 -0.607 0.000 0.616 146 A CB -1.176 17.637 19.000 -0.312 0.000 0.823 146 A HN 0.808 nan 8.150 nan 0.000 0.442 147 H N -0.711 118.245 119.070 -0.190 0.000 2.462 147 H HA -0.032 4.524 4.556 -0.000 0.000 0.292 147 H C 1.455 176.731 175.328 -0.086 0.000 1.049 147 H CA 1.409 57.400 56.048 -0.095 0.000 1.334 147 H CB 0.096 29.854 29.762 -0.007 0.000 1.404 147 H HN 0.439 nan 8.280 nan 0.000 0.544 148 N N -0.088 118.539 118.700 -0.121 0.000 2.446 148 N HA -0.039 4.701 4.740 -0.000 0.000 0.179 148 N C 0.301 175.726 175.510 -0.141 0.000 1.054 148 N CA 0.037 53.006 53.050 -0.135 0.000 0.905 148 N CB -0.056 38.392 38.487 -0.064 0.000 0.973 148 N HN 0.149 nan 8.380 nan 0.000 0.448 149 C N -0.552 118.675 119.300 -0.122 0.000 2.665 149 C HA 0.339 4.799 4.460 -0.000 0.000 0.416 149 C C 1.768 176.627 174.990 -0.218 0.000 1.305 149 C CA 0.218 59.191 59.018 -0.074 0.000 1.903 149 C CB 0.039 27.817 27.740 0.063 0.000 2.704 149 C HN 0.572 nan 8.230 nan 0.000 0.629 150 G N 1.192 109.857 108.800 -0.226 0.000 3.829 150 G HA2 0.168 4.127 3.960 -0.000 0.000 0.279 150 G HA3 0.168 4.127 3.960 -0.000 0.000 0.279 150 G C 0.685 175.354 174.900 -0.385 0.000 1.008 150 G CA 0.078 44.974 45.100 -0.339 0.000 0.840 150 G HN 0.682 nan 8.290 nan 0.000 0.474 151 S N 0.474 116.008 115.700 -0.277 0.000 2.629 151 S HA 0.241 4.711 4.470 -0.000 0.000 0.236 151 S C 0.397 175.096 174.600 0.165 0.000 1.010 151 S CA -0.656 57.535 58.200 -0.014 0.000 0.981 151 S CB -0.129 63.108 63.200 0.062 0.000 0.919 151 S HN 0.400 nan 8.310 nan 0.000 0.514 152 F N 0.233 120.233 119.950 0.082 0.000 3.067 152 F HA -0.225 4.302 4.527 -0.000 0.000 0.279 152 F C 1.051 176.901 175.800 0.083 0.000 0.945 152 F CA -0.157 57.895 58.000 0.088 0.000 0.948 152 F CB -2.394 36.643 39.000 0.062 0.000 0.898 152 F HN 0.094 nan 8.300 nan 0.000 0.746 153 V N -2.143 117.870 119.914 0.165 0.000 2.725 153 V HA -0.091 4.029 4.120 -0.000 0.000 0.247 153 V C 1.026 177.081 176.094 -0.064 0.000 1.058 153 V CA 1.125 63.433 62.300 0.015 0.000 1.080 153 V CB -0.243 31.493 31.823 -0.144 0.000 0.713 153 V HN 0.329 nan 8.190 nan 0.000 0.465 154 Y N 0.126 120.494 120.300 0.115 0.000 2.335 154 Y HA 0.581 5.131 4.550 -0.000 0.000 0.323 154 Y C 0.406 176.395 175.900 0.148 0.000 1.224 154 Y CA -0.879 57.298 58.100 0.128 0.000 1.241 154 Y CB 0.917 39.448 38.460 0.118 0.000 1.235 154 Y HN 0.050 nan 8.280 nan 0.000 0.492 155 E N 2.398 122.801 120.200 0.338 0.000 2.528 155 E HA 0.218 4.568 4.350 -0.000 0.000 0.277 155 E C -2.056 174.720 176.600 0.294 0.000 0.980 155 E CA -0.408 56.145 56.400 0.256 0.000 0.796 155 E CB 0.579 30.375 29.700 0.160 0.000 1.427 155 E HN 0.505 nan 8.360 nan 0.000 0.394 156 F N 5.835 125.884 119.950 0.164 0.000 2.410 156 F HA 0.494 5.021 4.527 -0.000 0.000 0.349 156 F C -1.355 174.542 175.800 0.161 0.000 1.117 156 F CA -0.522 57.572 58.000 0.157 0.000 1.104 156 F CB 0.455 39.523 39.000 0.113 0.000 1.122 156 F HN 0.330 nan 8.300 nan 0.000 0.483 157 L N 3.316 124.337 121.223 -0.336 0.000 2.415 157 L HA 0.586 4.926 4.340 -0.000 0.000 0.256 157 L C -1.299 175.449 176.870 -0.202 0.000 1.010 157 L CA -1.465 53.281 54.840 -0.156 0.000 0.826 157 L CB 1.699 43.739 42.059 -0.030 0.000 1.405 157 L HN 0.486 nan 8.230 nan 0.000 0.410 158 K N 0.362 120.703 120.400 -0.098 0.000 2.521 158 K HA 0.727 5.047 4.320 -0.000 0.000 0.248 158 K C -1.093 175.465 176.600 -0.070 0.000 0.978 158 K CA -0.051 56.124 56.287 -0.187 0.000 0.947 158 K CB 1.258 33.539 32.500 -0.365 0.000 1.165 158 K HN 0.934 nan 8.250 nan 0.000 0.445 159 T N 0.666 115.256 114.554 0.059 0.000 2.696 159 T HA 0.359 4.709 4.350 -0.000 0.000 0.291 159 T C -0.745 174.016 174.700 0.101 0.000 1.095 159 T CA -0.468 61.652 62.100 0.032 0.000 1.026 159 T CB 1.235 70.079 68.868 -0.039 0.000 1.390 159 T HN 0.620 nan 8.240 nan 0.000 0.513 160 T N 0.873 115.437 114.554 0.016 0.000 2.899 160 T HA 0.381 4.731 4.350 -0.000 0.000 0.295 160 T C -1.907 172.791 174.700 -0.004 0.000 1.033 160 T CA -1.103 61.013 62.100 0.026 0.000 1.084 160 T CB 0.691 69.554 68.868 -0.008 0.000 0.979 160 T HN 0.301 nan 8.240 nan 0.000 0.532 161 P HA -0.061 nan 4.420 nan 0.000 0.216 161 P C 1.251 178.504 177.300 -0.078 0.000 1.150 161 P CA 0.951 64.061 63.100 0.017 0.000 0.837 161 P CB 0.074 31.825 31.700 0.085 0.000 0.786 162 E N -0.359 119.810 120.200 -0.052 0.000 2.077 162 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 162 E C 2.124 178.662 176.600 -0.103 0.000 0.989 162 E CA 1.593 57.956 56.400 -0.062 0.000 0.800 162 E CB -1.198 28.479 29.700 -0.039 0.000 0.746 162 E HN 0.146 nan 8.360 nan 0.000 0.452 163 A N 0.349 123.097 122.820 -0.120 0.000 1.877 163 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 163 A C 2.171 179.617 177.584 -0.229 0.000 1.186 163 A CA 1.812 53.762 52.037 -0.145 0.000 0.620 163 A CB -0.477 18.449 19.000 -0.124 0.000 0.822 163 A HN 0.243 nan 8.150 nan 0.000 0.443 164 M N 0.172 119.554 119.600 -0.363 0.000 2.132 164 M HA 0.014 4.494 4.480 -0.000 0.000 0.263 164 M C 2.181 178.236 176.300 -0.408 0.000 1.065 164 M CA 1.571 56.546 55.300 -0.541 0.000 1.122 164 M CB -0.705 31.257 32.600 -1.064 0.000 1.365 164 M HN 0.386 nan 8.290 nan 0.000 0.411 165 A N -0.155 122.499 122.820 -0.277 0.000 1.908 165 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 165 A C 2.279 179.769 177.584 -0.157 0.000 1.181 165 A CA 2.243 54.174 52.037 -0.178 0.000 0.627 165 A CB -0.896 18.048 19.000 -0.094 0.000 0.818 165 A HN 0.609 nan 8.150 nan 0.000 0.445 166 K N -0.249 120.065 120.400 -0.144 0.000 2.057 166 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 166 K C 2.192 178.717 176.600 -0.126 0.000 1.049 166 K CA 1.769 57.990 56.287 -0.110 0.000 0.931 166 K CB -0.212 32.232 32.500 -0.092 0.000 0.714 166 K HN 0.442 nan 8.250 nan 0.000 0.440 167 K N 0.454 120.750 120.400 -0.172 0.000 2.057 167 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 167 K C 1.946 178.433 176.600 -0.188 0.000 1.049 167 K CA 1.345 57.528 56.287 -0.173 0.000 0.931 167 K CB -0.007 32.362 32.500 -0.218 0.000 0.714 167 K HN 0.000 nan 8.250 nan 0.000 0.440 168 V N 1.606 121.359 119.914 -0.268 0.000 2.252 168 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 168 V C 2.391 178.422 176.094 -0.106 0.000 1.056 168 V CA 2.402 64.552 62.300 -0.250 0.000 1.022 168 V CB -0.528 31.126 31.823 -0.283 0.000 0.641 168 V HN 0.512 nan 8.190 nan 0.000 0.445 169 E N -0.216 119.935 120.200 -0.082 0.000 2.072 169 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 169 E C 2.188 178.769 176.600 -0.031 0.000 0.985 169 E CA 1.424 57.800 56.400 -0.039 0.000 0.801 169 E CB -0.098 29.582 29.700 -0.033 0.000 0.750 169 E HN 0.716 nan 8.360 nan 0.000 0.452 170 E N 0.205 120.378 120.200 -0.045 0.000 2.118 170 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 170 E C 1.274 177.862 176.600 -0.019 0.000 0.992 170 E CA 1.205 57.586 56.400 -0.032 0.000 0.804 170 E CB 0.024 29.700 29.700 -0.041 0.000 0.741 170 E HN 0.358 nan 8.360 nan 0.000 0.458 171 E N -0.640 119.545 120.200 -0.025 0.000 2.501 171 E HA 0.145 4.495 4.350 -0.000 0.000 0.200 171 E C 0.457 177.071 176.600 0.024 0.000 1.016 171 E CA 0.108 56.508 56.400 -0.001 0.000 0.921 171 E CB 1.022 30.716 29.700 -0.010 0.000 1.034 171 E HN 0.291 nan 8.360 nan 0.000 0.468 172 G N 2.200 111.011 108.800 0.020 0.000 2.321 172 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.287 172 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.287 172 G C 0.290 175.241 174.900 0.085 0.000 1.018 172 G CA 0.166 45.296 45.100 0.050 0.000 0.855 172 G HN 0.240 nan 8.290 nan 0.000 0.507 173 L N -0.623 120.637 121.223 0.061 0.000 2.485 173 L HA 0.339 4.679 4.340 -0.000 0.000 0.275 173 L C 0.882 177.885 176.870 0.221 0.000 1.207 173 L CA 0.592 55.507 54.840 0.125 0.000 0.855 173 L CB 0.338 42.404 42.059 0.011 0.000 1.114 173 L HN 0.384 nan 8.230 nan 0.000 0.485 174 E N 1.182 121.558 120.200 0.293 0.000 2.410 174 E HA 0.673 5.023 4.350 -0.000 0.000 0.269 174 E C -1.224 175.560 176.600 0.307 0.000 0.937 174 E CA -0.827 55.744 56.400 0.285 0.000 0.793 174 E CB 2.703 32.544 29.700 0.234 0.000 1.314 174 E HN 0.381 nan 8.360 nan 0.000 0.447 175 V N -2.000 118.050 119.914 0.226 0.000 3.074 175 V HA 0.591 4.710 4.120 -0.000 0.000 0.314 175 V C -0.307 175.919 176.094 0.221 0.000 1.117 175 V CA -1.067 61.336 62.300 0.171 0.000 1.014 175 V CB 1.304 33.121 31.823 -0.010 0.000 1.057 175 V HN 0.600 nan 8.190 nan 0.000 0.438 176 I N 1.789 122.510 120.570 0.251 0.000 2.496 176 I HA 0.294 4.464 4.170 -0.000 0.000 0.285 176 I C 0.620 176.941 176.117 0.339 0.000 1.080 176 I CA -0.336 61.128 61.300 0.274 0.000 1.404 176 I CB 0.801 38.990 38.000 0.314 0.000 1.403 176 I HN 0.824 nan 8.210 nan 0.000 0.539 177 K N 4.222 124.750 120.400 0.214 0.000 3.689 177 K HA -0.183 4.137 4.320 -0.000 0.000 0.276 177 K C -2.160 174.518 176.600 0.130 0.000 0.932 177 K CA -0.262 56.099 56.287 0.124 0.000 0.758 177 K CB -0.986 31.516 32.500 0.003 0.000 1.500 177 K HN 0.479 nan 8.250 nan 0.000 0.448 178 P HA -0.265 nan 4.420 nan 0.000 0.215 178 P C 1.391 178.737 177.300 0.076 0.000 1.157 178 P CA 1.402 64.565 63.100 0.106 0.000 0.868 178 P CB 0.050 31.811 31.700 0.102 0.000 0.788 179 E N 0.693 120.926 120.200 0.056 0.000 2.284 179 E HA -0.199 4.151 4.350 -0.000 0.000 0.200 179 E C 1.681 178.294 176.600 0.023 0.000 1.008 179 E CA 1.263 57.684 56.400 0.036 0.000 0.829 179 E CB -1.404 28.311 29.700 0.025 0.000 0.744 179 E HN 0.320 nan 8.360 nan 0.000 0.491 180 L N 0.133 121.366 121.223 0.017 0.000 2.376 180 L HA 0.078 4.418 4.340 -0.000 0.000 0.219 180 L C 1.673 178.557 176.870 0.023 0.000 1.133 180 L CA 0.588 55.426 54.840 -0.003 0.000 0.816 180 L CB -0.750 41.277 42.059 -0.054 0.000 0.933 180 L HN 0.359 nan 8.230 nan 0.000 0.449 181 G N 0.737 109.566 108.800 0.048 0.000 2.198 181 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 181 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 181 G C 0.903 175.841 174.900 0.063 0.000 1.025 181 G CA 0.737 45.869 45.100 0.054 0.000 0.769 181 G HN 0.447 nan 8.290 nan 0.000 0.507 182 T N -2.823 111.784 114.554 0.089 0.000 3.054 182 T HA 0.286 4.635 4.350 -0.000 0.000 0.259 182 T C 0.969 175.720 174.700 0.084 0.000 1.092 182 T CA 1.033 63.192 62.100 0.099 0.000 1.121 182 T CB 0.027 68.996 68.868 0.169 0.000 0.912 182 T HN 0.867 nan 8.240 nan 0.000 0.489 183 K N 1.501 121.949 120.400 0.081 0.000 4.326 183 K HA -0.085 4.235 4.320 -0.000 0.000 0.299 183 K C -2.885 173.710 176.600 -0.008 0.000 1.005 183 K CA -0.148 56.169 56.287 0.050 0.000 0.935 183 K CB -1.191 31.353 32.500 0.073 0.000 1.551 183 K HN 0.375 nan 8.250 nan 0.000 0.438 184 P HA -0.048 nan 4.420 nan 0.000 0.269 184 P C 0.166 177.290 177.300 -0.294 0.000 1.209 184 P CA -0.060 62.922 63.100 -0.197 0.000 0.776 184 P CB 0.498 32.028 31.700 -0.284 0.000 0.876 185 R N 0.781 121.178 120.500 -0.172 0.000 2.427 185 R HA 0.251 4.591 4.340 -0.000 0.000 0.262 185 R C -0.680 175.588 176.300 -0.053 0.000 0.943 185 R CA -0.107 55.970 56.100 -0.038 0.000 1.081 185 R CB -0.160 30.132 30.300 -0.014 0.000 1.166 185 R HN 0.128 nan 8.270 nan 0.000 0.534 186 V N 2.352 122.107 119.914 -0.266 0.000 2.328 186 V HA 0.324 4.444 4.120 -0.000 0.000 0.278 186 V C -0.980 174.815 176.094 -0.498 0.000 1.021 186 V CA -0.713 61.445 62.300 -0.235 0.000 0.838 186 V CB 0.417 32.112 31.823 -0.213 0.000 0.999 186 V HN 0.101 nan 8.190 nan 0.000 0.447 187 Y N 3.669 123.809 120.300 -0.267 0.000 2.496 187 Y HA 0.667 5.217 4.550 -0.000 0.000 0.331 187 Y C -0.444 175.175 175.900 -0.469 0.000 1.140 187 Y CA -0.788 57.156 58.100 -0.261 0.000 1.166 187 Y CB 1.565 39.980 38.460 -0.075 0.000 1.249 187 Y HN 0.500 nan 8.280 nan 0.000 0.479 188 Y N 0.753 121.170 120.300 0.195 0.000 2.376 188 Y HA 0.412 4.962 4.550 -0.000 0.000 0.340 188 Y C -0.203 175.770 175.900 0.120 0.000 0.965 188 Y CA -1.401 56.764 58.100 0.108 0.000 1.078 188 Y CB 1.819 40.312 38.460 0.055 0.000 1.193 188 Y HN 0.355 nan 8.280 nan 0.000 0.452 189 K N 2.894 123.439 120.400 0.242 0.000 2.185 189 K HA 0.310 4.630 4.320 -0.000 0.000 0.269 189 K C -0.221 176.489 176.600 0.182 0.000 0.987 189 K CA -0.281 56.115 56.287 0.182 0.000 0.865 189 K CB 0.442 33.018 32.500 0.126 0.000 1.090 189 K HN 0.812 nan 8.250 nan 0.000 0.450 190 N N 2.869 121.701 118.700 0.219 0.000 2.754 190 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 190 N C 0.374 175.923 175.510 0.064 0.000 1.093 190 N CA 0.458 53.649 53.050 0.235 0.000 0.699 190 N CB -0.920 37.646 38.487 0.131 0.000 1.016 190 N HN 0.566 nan 8.380 nan 0.000 0.552 191 L N 0.502 121.831 121.223 0.176 0.000 2.450 191 L HA -0.093 4.247 4.340 -0.000 0.000 0.224 191 L C 2.138 179.071 176.870 0.105 0.000 1.149 191 L CA 1.457 56.364 54.840 0.112 0.000 0.816 191 L CB -0.624 41.537 42.059 0.170 0.000 0.932 191 L HN 0.437 nan 8.230 nan 0.000 0.449 192 Y N -2.385 117.983 120.300 0.113 0.000 2.352 192 Y HA -0.060 4.490 4.550 -0.000 0.000 0.292 192 Y C 2.247 178.210 175.900 0.105 0.000 1.136 192 Y CA 0.528 58.690 58.100 0.103 0.000 1.227 192 Y CB -0.790 37.726 38.460 0.093 0.000 0.991 192 Y HN -0.044 nan 8.280 nan 0.000 0.545 193 R N 0.017 120.094 120.500 -0.705 0.000 2.139 193 R HA -0.176 4.164 4.340 -0.000 0.000 0.243 193 R C 1.882 178.114 176.300 -0.112 0.000 1.145 193 R CA 1.634 57.470 56.100 -0.440 0.000 0.976 193 R CB -1.114 28.947 30.300 -0.398 0.000 0.866 193 R HN 0.529 nan 8.270 nan 0.000 0.449 194 F N 1.013 120.855 119.950 -0.179 0.000 2.343 194 F HA 0.054 4.581 4.527 -0.000 0.000 0.286 194 F C 1.961 177.716 175.800 -0.075 0.000 1.057 194 F CA 0.762 58.685 58.000 -0.128 0.000 1.365 194 F CB 0.301 39.211 39.000 -0.151 0.000 1.114 194 F HN -0.051 nan 8.300 nan 0.000 0.545 195 E N -0.266 120.024 120.200 0.151 0.000 2.318 195 E HA -0.006 4.343 4.350 -0.000 0.000 0.193 195 E C 0.474 177.106 176.600 0.053 0.000 0.998 195 E CA 0.370 56.831 56.400 0.102 0.000 0.859 195 E CB 0.273 30.060 29.700 0.145 0.000 0.812 195 E HN 0.113 nan 8.360 nan 0.000 0.492 196 K N 0.602 121.050 120.400 0.080 0.000 2.450 196 K HA 0.390 4.710 4.320 -0.000 0.000 0.248 196 K C 0.136 176.756 176.600 0.033 0.000 1.056 196 K CA -0.594 55.747 56.287 0.089 0.000 0.974 196 K CB 0.653 33.265 32.500 0.187 0.000 1.334 196 K HN -0.103 nan 8.250 nan 0.000 0.516 197 N N -0.644 118.074 118.700 0.030 0.000 3.102 197 N HA 0.423 5.163 4.740 -0.000 0.000 0.299 197 N C -1.118 174.403 175.510 0.018 0.000 1.482 197 N CA -0.376 52.624 53.050 -0.082 0.000 0.785 197 N CB 1.809 40.190 38.487 -0.177 0.000 1.680 197 N HN 0.460 nan 8.380 nan 0.000 0.594 198 Y N -2.668 117.626 120.300 -0.011 0.000 2.728 198 Y HA 0.787 5.337 4.550 -0.000 0.000 0.330 198 Y C -1.308 174.575 175.900 -0.028 0.000 1.234 198 Y CA -1.091 57.008 58.100 -0.002 0.000 1.070 198 Y CB 0.629 39.101 38.460 0.019 0.000 1.300 198 Y HN 0.182 nan 8.280 nan 0.000 0.467 199 V N 0.678 120.808 119.914 0.359 0.000 2.841 199 V HA 0.809 4.929 4.120 -0.000 0.000 0.310 199 V C -1.151 175.032 176.094 0.148 0.000 1.090 199 V CA 0.178 62.616 62.300 0.231 0.000 0.930 199 V CB 1.922 33.868 31.823 0.205 0.000 1.014 199 V HN 1.218 nan 8.190 nan 0.000 0.425 200 T N 3.992 118.497 114.554 -0.082 0.000 2.816 200 T HA 0.947 5.297 4.350 -0.000 0.000 0.299 200 T C -0.877 173.414 174.700 -0.683 0.000 1.230 200 T CA 0.322 62.090 62.100 -0.553 0.000 1.007 200 T CB 1.755 70.389 68.868 -0.391 0.000 1.289 200 T HN 1.916 nan 8.240 nan 0.000 0.508 201 A N 0.296 122.502 122.820 -1.022 0.000 2.511 201 A HA 0.837 5.157 4.320 -0.000 0.000 0.293 201 A C -0.671 176.626 177.584 -0.478 0.000 1.098 201 A CA -0.301 51.360 52.037 -0.626 0.000 0.643 201 A CB 0.768 19.540 19.000 -0.380 0.000 1.302 201 A HN 1.375 nan 8.150 nan 0.000 0.446 202 G N -0.012 108.651 108.800 -0.227 0.000 2.683 202 G HA2 0.591 4.551 3.960 -0.000 0.000 0.299 202 G HA3 0.591 4.551 3.960 -0.000 0.000 0.299 202 G C -1.356 173.635 174.900 0.151 0.000 1.432 202 G CA -0.304 44.786 45.100 -0.016 0.000 0.978 202 G HN 0.485 nan 8.290 nan 0.000 0.513 203 I N 1.894 122.569 120.570 0.175 0.000 2.365 203 I HA 0.414 4.584 4.170 -0.000 0.000 0.291 203 I C 0.088 176.306 176.117 0.169 0.000 1.004 203 I CA -0.344 61.051 61.300 0.158 0.000 1.311 203 I CB 1.505 39.622 38.000 0.195 0.000 1.401 203 I HN 0.229 nan 8.210 nan 0.000 0.491 204 L N 6.486 127.759 121.223 0.083 0.000 2.365 204 L HA 0.671 5.011 4.340 -0.000 0.000 0.273 204 L C -1.017 175.840 176.870 -0.022 0.000 1.000 204 L CA -0.921 53.944 54.840 0.041 0.000 0.819 204 L CB 2.056 44.090 42.059 -0.042 0.000 1.284 204 L HN 0.154 nan 8.230 nan 0.000 0.418 205 V N 2.623 122.530 119.914 -0.011 0.000 2.443 205 V HA 0.247 4.367 4.120 -0.000 0.000 0.293 205 V C 0.011 176.086 176.094 -0.033 0.000 1.021 205 V CA -0.349 61.894 62.300 -0.095 0.000 0.848 205 V CB 1.296 32.959 31.823 -0.267 0.000 0.998 205 V HN 0.916 nan 8.190 nan 0.000 0.424 206 Q N 3.492 123.266 119.800 -0.044 0.000 2.481 206 Q HA -0.283 4.057 4.340 -0.000 0.000 0.272 206 Q C 1.206 177.193 176.000 -0.021 0.000 1.157 206 Q CA 0.933 56.720 55.803 -0.026 0.000 0.935 206 Q CB -1.411 27.319 28.738 -0.013 0.000 1.338 206 Q HN 1.586 nan 8.270 nan 0.000 0.494 207 G N -1.244 107.534 108.800 -0.036 0.000 2.194 207 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.236 207 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.236 207 G C -0.230 174.639 174.900 -0.053 0.000 0.987 207 G CA 0.151 45.219 45.100 -0.054 0.000 0.635 207 G HN 0.367 nan 8.290 nan 0.000 0.520 208 D N -0.412 119.984 120.400 -0.008 0.000 2.419 208 D HA 0.494 5.133 4.640 -0.000 0.000 0.234 208 D C 0.486 176.829 176.300 0.073 0.000 1.014 208 D CA -0.226 53.787 54.000 0.021 0.000 0.919 208 D CB 1.612 42.442 40.800 0.049 0.000 1.366 208 D HN 0.158 nan 8.370 nan 0.000 0.490 209 C N 1.385 120.737 119.300 0.086 0.000 2.596 209 C HA 0.036 4.496 4.460 -0.000 0.000 0.414 209 C C 0.406 175.511 174.990 0.191 0.000 1.396 209 C CA -0.150 58.952 59.018 0.141 0.000 1.698 209 C CB -1.486 26.344 27.740 0.150 0.000 2.572 209 C HN 0.357 nan 8.230 nan 0.000 0.604 210 F N 3.527 123.506 119.950 0.048 0.000 2.361 210 F HA 0.357 4.883 4.527 -0.000 0.000 0.364 210 F C 0.283 176.115 175.800 0.052 0.000 1.117 210 F CA -0.518 57.507 58.000 0.043 0.000 1.071 210 F CB 0.396 39.418 39.000 0.036 0.000 1.188 210 F HN 0.685 nan 8.300 nan 0.000 0.464 211 E N 4.009 123.923 120.200 -0.476 0.000 2.259 211 E HA 0.472 4.822 4.350 -0.000 0.000 0.281 211 E C 0.815 177.084 176.600 -0.552 0.000 1.027 211 E CA 0.442 56.633 56.400 -0.349 0.000 0.838 211 E CB 0.846 30.434 29.700 -0.186 0.000 1.066 211 E HN 0.988 nan 8.360 nan 0.000 0.401 212 G N 2.618 111.266 108.800 -0.253 0.000 2.176 212 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.232 212 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.232 212 G C 0.269 175.163 174.900 -0.010 0.000 0.986 212 G CA -0.091 44.910 45.100 -0.164 0.000 0.643 212 G HN 0.842 nan 8.290 nan 0.000 0.522 213 A N 0.421 123.311 122.820 0.117 0.000 2.498 213 A HA 0.536 4.855 4.320 -0.000 0.000 0.239 213 A C 0.660 178.338 177.584 0.156 0.000 1.068 213 A CA 0.474 52.711 52.037 0.335 0.000 0.766 213 A CB 0.281 19.552 19.000 0.451 0.000 1.003 213 A HN 0.406 nan 8.150 nan 0.000 0.497 214 K N 1.676 122.154 120.400 0.130 0.000 2.248 214 K HA 0.461 4.780 4.320 -0.000 0.000 0.281 214 K C -1.071 175.547 176.600 0.031 0.000 1.054 214 K CA -0.310 56.019 56.287 0.071 0.000 0.903 214 K CB 1.265 33.805 32.500 0.066 0.000 1.077 214 K HN 0.404 nan 8.250 nan 0.000 0.474 215 V N 3.038 122.948 119.914 -0.007 0.000 2.604 215 V HA 0.403 4.523 4.120 -0.000 0.000 0.305 215 V C -0.257 175.862 176.094 0.042 0.000 1.043 215 V CA -1.030 61.216 62.300 -0.089 0.000 0.888 215 V CB 1.857 33.405 31.823 -0.458 0.000 0.995 215 V HN 0.427 nan 8.190 nan 0.000 0.429 216 V N 5.032 124.948 119.914 0.003 0.000 2.656 216 V HA 0.540 4.660 4.120 -0.000 0.000 0.307 216 V C -0.736 175.290 176.094 -0.112 0.000 1.051 216 V CA -0.645 61.628 62.300 -0.045 0.000 0.893 216 V CB 1.955 33.758 31.823 -0.032 0.000 0.999 216 V HN 0.692 nan 8.190 nan 0.000 0.426 217 L N 5.071 126.091 121.223 -0.338 0.000 2.305 217 L HA 0.629 4.969 4.340 -0.000 0.000 0.284 217 L C -0.308 176.483 176.870 -0.132 0.000 1.013 217 L CA 0.167 54.818 54.840 -0.315 0.000 0.819 217 L CB 0.986 42.558 42.059 -0.812 0.000 1.227 217 L HN 0.621 nan 8.230 nan 0.000 0.417 218 K N 2.716 123.115 120.400 -0.001 0.000 2.318 218 K HA 0.763 5.083 4.320 -0.000 0.000 0.249 218 K C -1.039 175.583 176.600 0.037 0.000 0.942 218 K CA -0.719 55.573 56.287 0.008 0.000 0.808 218 K CB 2.089 34.583 32.500 -0.010 0.000 1.189 218 K HN 0.644 nan 8.250 nan 0.000 0.428 219 S N -0.204 115.472 115.700 -0.041 0.000 2.672 219 S HA 0.560 5.030 4.470 -0.000 0.000 0.291 219 S C 0.609 175.130 174.600 -0.132 0.000 1.145 219 S CA -0.079 58.013 58.200 -0.179 0.000 1.013 219 S CB 1.401 64.401 63.200 -0.332 0.000 1.017 219 S HN 0.935 nan 8.310 nan 0.000 0.487 220 G N 1.916 110.640 108.800 -0.126 0.000 2.234 220 G HA2 0.074 4.034 3.960 -0.000 0.000 0.260 220 G HA3 0.074 4.034 3.960 -0.000 0.000 0.260 220 G C 1.205 176.070 174.900 -0.057 0.000 0.987 220 G CA 0.769 45.817 45.100 -0.087 0.000 0.625 220 G HN 2.445 nan 8.290 nan 0.000 0.532 221 G N -0.905 107.865 108.800 -0.050 0.000 2.336 221 G HA2 0.025 3.985 3.960 -0.000 0.000 0.194 221 G HA3 0.025 3.985 3.960 -0.000 0.000 0.194 221 G C 0.168 175.050 174.900 -0.030 0.000 0.999 221 G CA 0.790 45.869 45.100 -0.034 0.000 0.669 221 G HN 1.729 nan 8.290 nan 0.000 0.482 222 K N 1.107 121.486 120.400 -0.035 0.000 2.182 222 K HA 0.714 5.034 4.320 -0.000 0.000 0.262 222 K C -0.013 176.567 176.600 -0.035 0.000 0.957 222 K CA -0.741 55.527 56.287 -0.031 0.000 0.842 222 K CB 2.419 34.901 32.500 -0.030 0.000 1.099 222 K HN 0.164 nan 8.250 nan 0.000 0.438 223 E N 1.621 121.799 120.200 -0.037 0.000 2.565 223 E HA -0.127 4.223 4.350 -0.000 0.000 0.268 223 E C -0.156 176.410 176.600 -0.057 0.000 1.000 223 E CA 0.174 56.542 56.400 -0.053 0.000 0.964 223 E CB 0.576 30.246 29.700 -0.050 0.000 0.955 223 E HN 0.544 nan 8.360 nan 0.000 0.459 224 V N 2.202 122.063 119.914 -0.088 0.000 3.368 224 V HA 0.408 4.528 4.120 -0.000 0.000 0.255 224 V C -0.035 175.976 176.094 -0.140 0.000 1.466 224 V CA 0.525 62.780 62.300 -0.074 0.000 1.095 224 V CB 0.652 32.472 31.823 -0.004 0.000 0.899 224 V HN 0.726 nan 8.190 nan 0.000 0.440 225 A N 0.194 122.853 122.820 -0.267 0.000 2.608 225 A HA 0.849 5.169 4.320 -0.000 0.000 0.292 225 A C -0.744 176.608 177.584 -0.386 0.000 1.066 225 A CA 0.303 52.142 52.037 -0.331 0.000 0.676 225 A CB 1.712 20.417 19.000 -0.492 0.000 1.277 225 A HN 0.631 nan 8.150 nan 0.000 0.413 226 S N -0.503 115.137 115.700 -0.099 0.000 2.596 226 S HA 1.039 5.509 4.470 -0.000 0.000 0.270 226 S C -0.519 174.251 174.600 0.283 0.000 1.155 226 S CA 0.016 58.263 58.200 0.078 0.000 0.827 226 S CB 1.368 64.581 63.200 0.021 0.000 1.130 226 S HN 2.725 nan 8.310 nan 0.000 0.467 227 A N 0.682 123.654 122.820 0.253 0.000 2.515 227 A HA 0.744 5.064 4.320 -0.000 0.000 0.292 227 A C -1.882 175.750 177.584 0.081 0.000 1.065 227 A CA -0.894 51.240 52.037 0.162 0.000 0.641 227 A CB 0.750 19.852 19.000 0.171 0.000 1.306 227 A HN 0.839 nan 8.150 nan 0.000 0.441 228 E N 0.754 120.989 120.200 0.058 0.000 2.212 228 E HA 0.537 4.887 4.350 -0.000 0.000 0.268 228 E C -0.445 176.184 176.600 0.048 0.000 0.902 228 E CA -0.651 55.777 56.400 0.047 0.000 0.779 228 E CB 1.907 31.627 29.700 0.033 0.000 1.172 228 E HN 0.768 nan 8.360 nan 0.000 0.409 229 T N 0.514 115.107 114.554 0.065 0.000 2.919 229 T HA 0.096 4.446 4.350 -0.000 0.000 0.302 229 T C 0.377 175.092 174.700 0.024 0.000 1.031 229 T CA -0.967 61.181 62.100 0.079 0.000 1.127 229 T CB 0.284 69.237 68.868 0.141 0.000 0.952 229 T HN 0.488 nan 8.240 nan 0.000 0.540 230 N N 1.608 120.315 118.700 0.012 0.000 2.322 230 N HA 0.139 4.879 4.740 -0.000 0.000 0.270 230 N C 0.757 176.241 175.510 -0.043 0.000 1.286 230 N CA -1.144 51.902 53.050 -0.006 0.000 0.948 230 N CB -0.228 38.232 38.487 -0.045 0.000 1.164 230 N HN 0.712 nan 8.380 nan 0.000 0.551 231 F N -3.223 116.645 119.950 -0.136 0.000 2.583 231 F HA 0.214 4.741 4.527 -0.000 0.000 0.297 231 F C 0.797 176.448 175.800 -0.248 0.000 1.131 231 F CA 0.181 58.041 58.000 -0.232 0.000 1.467 231 F CB -0.650 38.154 39.000 -0.327 0.000 1.097 231 F HN 0.299 nan 8.300 nan 0.000 0.586 232 F N 0.847 120.502 119.950 -0.491 0.000 2.695 232 F HA 0.381 4.908 4.527 -0.000 0.000 0.303 232 F C 1.879 177.610 175.800 -0.115 0.000 1.091 232 F CA 0.184 57.981 58.000 -0.338 0.000 1.300 232 F CB 0.385 39.103 39.000 -0.470 0.000 1.071 232 F HN 0.183 nan 8.300 nan 0.000 0.578 233 G N 1.292 110.135 108.800 0.073 0.000 2.179 233 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 233 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 233 G C -0.119 174.846 174.900 0.109 0.000 1.010 233 G CA 0.024 45.198 45.100 0.124 0.000 0.736 233 G HN 0.431 nan 8.290 nan 0.000 0.513 234 E N -0.866 119.354 120.200 0.034 0.000 2.222 234 E HA 0.736 5.086 4.350 -0.000 0.000 0.267 234 E C -0.139 176.439 176.600 -0.037 0.000 0.963 234 E CA -0.863 55.493 56.400 -0.074 0.000 0.837 234 E CB 1.378 30.968 29.700 -0.182 0.000 1.183 234 E HN 0.539 nan 8.360 nan 0.000 0.403 235 F N -0.901 118.928 119.950 -0.201 0.000 2.613 235 F HA 0.691 5.218 4.527 -0.000 0.000 0.314 235 F C -1.035 174.515 175.800 -0.416 0.000 1.075 235 F CA -1.196 56.606 58.000 -0.329 0.000 0.945 235 F CB 1.653 40.405 39.000 -0.414 0.000 1.310 235 F HN 0.229 nan 8.300 nan 0.000 0.467 236 K N 2.931 123.139 120.400 -0.321 0.000 2.695 236 K HA 0.408 4.728 4.320 -0.000 0.000 0.255 236 K C -2.404 174.080 176.600 -0.193 0.000 1.016 236 K CA -0.394 55.692 56.287 -0.335 0.000 0.928 236 K CB 0.986 33.271 32.500 -0.359 0.000 1.235 236 K HN 0.773 nan 8.250 nan 0.000 0.467 237 F N 3.262 123.310 119.950 0.163 0.000 2.335 237 F HA 0.218 4.745 4.527 -0.000 0.000 0.365 237 F C 0.764 176.634 175.800 0.117 0.000 1.122 237 F CA -0.724 57.345 58.000 0.115 0.000 1.151 237 F CB 0.835 39.896 39.000 0.103 0.000 1.282 237 F HN 0.443 nan 8.300 nan 0.000 0.513 238 D N 1.908 122.473 120.400 0.274 0.000 2.437 238 D HA 0.530 5.170 4.640 -0.000 0.000 0.259 238 D C 0.351 176.760 176.300 0.181 0.000 1.118 238 D CA 0.332 54.509 54.000 0.295 0.000 1.017 238 D CB 1.735 42.752 40.800 0.362 0.000 1.120 238 D HN 0.625 nan 8.370 nan 0.000 0.541 239 A N 0.528 123.508 122.820 0.266 0.000 2.930 239 A HA -0.181 4.138 4.320 -0.000 0.000 0.273 239 A C -0.241 177.402 177.584 0.099 0.000 1.435 239 A CA 0.537 52.675 52.037 0.169 0.000 0.780 239 A CB -2.301 16.627 19.000 -0.119 0.000 1.034 239 A HN 0.383 nan 8.150 nan 0.000 0.562 240 L N 0.830 122.104 121.223 0.085 0.000 2.312 240 L HA 0.418 4.758 4.340 -0.000 0.000 0.281 240 L C 0.487 177.417 176.870 0.100 0.000 1.070 240 L CA -0.891 53.972 54.840 0.039 0.000 0.805 240 L CB 0.772 42.728 42.059 -0.172 0.000 1.174 240 L HN 0.326 nan 8.230 nan 0.000 0.434 241 D N 1.420 121.927 120.400 0.179 0.000 2.411 241 D HA 0.149 4.789 4.640 -0.000 0.000 0.251 241 D C -0.157 176.262 176.300 0.198 0.000 1.201 241 D CA -0.355 53.738 54.000 0.155 0.000 0.996 241 D CB 0.711 41.592 40.800 0.134 0.000 1.101 241 D HN 0.403 nan 8.370 nan 0.000 0.504 242 N N -0.378 118.399 118.700 0.128 0.000 2.482 242 N HA 0.465 5.205 4.740 -0.000 0.000 0.260 242 N C 0.597 176.185 175.510 0.131 0.000 1.236 242 N CA 0.180 53.306 53.050 0.126 0.000 0.938 242 N CB 1.223 39.748 38.487 0.062 0.000 1.128 242 N HN 0.637 nan 8.380 nan 0.000 0.448 243 G N -0.373 108.506 108.800 0.133 0.000 2.357 243 G HA2 0.018 3.978 3.960 -0.000 0.000 0.289 243 G HA3 0.018 3.978 3.960 -0.000 0.000 0.289 243 G C -1.649 173.260 174.900 0.014 0.000 1.302 243 G CA -0.797 44.306 45.100 0.005 0.000 0.936 243 G HN 0.552 nan 8.290 nan 0.000 0.513 244 E N -0.871 119.232 120.200 -0.163 0.000 2.214 244 E HA 0.734 5.084 4.350 -0.000 0.000 0.274 244 E C -1.256 175.165 176.600 -0.298 0.000 0.977 244 E CA -0.723 55.629 56.400 -0.080 0.000 0.827 244 E CB 1.173 30.839 29.700 -0.058 0.000 1.130 244 E HN 0.460 nan 8.360 nan 0.000 0.394 245 Y N 0.242 120.554 120.300 0.019 0.000 2.615 245 Y HA 0.410 4.960 4.550 -0.000 0.000 0.341 245 Y C -0.439 175.478 175.900 0.028 0.000 1.089 245 Y CA -0.854 57.258 58.100 0.019 0.000 1.049 245 Y CB 2.602 41.083 38.460 0.035 0.000 1.296 245 Y HN 0.340 nan 8.280 nan 0.000 0.470 246 T N 1.705 116.374 114.554 0.191 0.000 2.848 246 T HA 0.572 4.922 4.350 -0.000 0.000 0.285 246 T C -1.259 173.516 174.700 0.125 0.000 0.995 246 T CA -0.625 61.547 62.100 0.119 0.000 0.970 246 T CB 1.297 70.196 68.868 0.052 0.000 0.976 246 T HN 0.315 nan 8.240 nan 0.000 0.441 247 V N 3.847 123.847 119.914 0.144 0.000 2.398 247 V HA 0.437 4.557 4.120 -0.000 0.000 0.286 247 V C -0.084 176.082 176.094 0.119 0.000 1.026 247 V CA -0.684 61.709 62.300 0.154 0.000 0.868 247 V CB 1.518 33.499 31.823 0.263 0.000 0.982 247 V HN 0.838 nan 8.190 nan 0.000 0.443 248 E N 5.364 125.606 120.200 0.070 0.000 2.199 248 E HA 0.630 4.980 4.350 -0.000 0.000 0.265 248 E C -1.249 175.388 176.600 0.061 0.000 0.882 248 E CA -0.548 55.892 56.400 0.066 0.000 0.759 248 E CB 2.776 32.494 29.700 0.031 0.000 1.148 248 E HN 0.516 nan 8.360 nan 0.000 0.412 249 I N 1.790 122.431 120.570 0.117 0.000 2.509 249 I HA 0.308 4.478 4.170 -0.000 0.000 0.293 249 I C -0.620 175.553 176.117 0.093 0.000 1.020 249 I CA -0.687 60.672 61.300 0.098 0.000 1.088 249 I CB 1.910 39.994 38.000 0.140 0.000 1.267 249 I HN 0.425 nan 8.210 nan 0.000 0.430 250 D N 5.686 126.129 120.400 0.072 0.000 2.542 250 D HA 0.642 5.282 4.640 -0.000 0.000 0.252 250 D C -1.576 174.770 176.300 0.077 0.000 1.222 250 D CA -0.219 53.817 54.000 0.062 0.000 0.895 250 D CB 2.153 42.986 40.800 0.055 0.000 1.207 250 D HN 0.671 nan 8.370 nan 0.000 0.558 251 A N 3.483 126.306 122.820 0.005 0.000 2.408 251 A HA 0.516 4.836 4.320 -0.000 0.000 0.295 251 A C 0.086 177.523 177.584 -0.244 0.000 1.040 251 A CA -0.440 51.541 52.037 -0.093 0.000 0.707 251 A CB 1.263 20.061 19.000 -0.337 0.000 1.235 251 A HN 0.528 nan 8.150 nan 0.000 0.418 252 D N 1.028 121.351 120.400 -0.128 0.000 3.077 252 D HA -0.190 4.450 4.640 -0.000 0.000 0.217 252 D C 1.201 177.477 176.300 -0.040 0.000 1.162 252 D CA 3.305 57.252 54.000 -0.089 0.000 0.943 252 D CB -1.026 39.630 40.800 -0.239 0.000 1.122 252 D HN 2.205 nan 8.370 nan 0.000 0.413 253 G N -1.000 107.790 108.800 -0.016 0.000 2.175 253 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.244 253 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.244 253 G C 0.252 175.145 174.900 -0.011 0.000 0.982 253 G CA 0.412 45.510 45.100 -0.002 0.000 0.641 253 G HN 0.455 nan 8.290 nan 0.000 0.527 254 K N 1.204 121.583 120.400 -0.034 0.000 2.159 254 K HA 0.613 4.933 4.320 -0.000 0.000 0.266 254 K C 0.494 177.101 176.600 0.013 0.000 0.975 254 K CA 0.139 56.415 56.287 -0.019 0.000 0.865 254 K CB 1.498 33.968 32.500 -0.049 0.000 1.087 254 K HN 0.371 nan 8.250 nan 0.000 0.446 255 S N 1.851 117.577 115.700 0.044 0.000 2.681 255 S HA 0.554 5.024 4.470 -0.000 0.000 0.299 255 S C -1.147 173.550 174.600 0.161 0.000 1.113 255 S CA -0.733 57.514 58.200 0.079 0.000 1.013 255 S CB 0.977 64.205 63.200 0.047 0.000 1.076 255 S HN 0.653 nan 8.310 nan 0.000 0.534 256 Y N 0.398 120.706 120.300 0.013 0.000 2.424 256 Y HA 0.483 5.033 4.550 -0.000 0.000 0.323 256 Y C -1.349 174.571 175.900 0.035 0.000 1.174 256 Y CA -0.172 57.944 58.100 0.026 0.000 1.060 256 Y CB 1.511 39.994 38.460 0.038 0.000 1.314 256 Y HN 1.195 nan 8.280 nan 0.000 0.439 257 S N 3.963 119.452 115.700 -0.352 0.000 2.546 257 S HA 0.713 5.183 4.470 -0.000 0.000 0.272 257 S C -1.880 172.545 174.600 -0.292 0.000 1.140 257 S CA -0.640 57.464 58.200 -0.161 0.000 0.920 257 S CB 2.386 65.540 63.200 -0.077 0.000 1.083 257 S HN 0.671 nan 8.310 nan 0.000 0.476 258 D N 0.788 121.154 120.400 -0.057 0.000 2.570 258 D HA 0.709 5.349 4.640 -0.000 0.000 0.244 258 D C -0.767 175.575 176.300 0.069 0.000 1.178 258 D CA -0.144 53.849 54.000 -0.012 0.000 0.881 258 D CB 2.391 43.255 40.800 0.107 0.000 1.453 258 D HN 0.768 nan 8.370 nan 0.000 0.447 259 T N -1.373 113.219 114.554 0.063 0.000 2.895 259 T HA 0.685 5.035 4.350 -0.000 0.000 0.283 259 T C -0.657 174.109 174.700 0.110 0.000 1.014 259 T CA -0.729 61.421 62.100 0.084 0.000 1.037 259 T CB 1.371 70.268 68.868 0.049 0.000 1.006 259 T HN 0.204 nan 8.240 nan 0.000 0.468 260 V N 2.188 122.190 119.914 0.145 0.000 2.876 260 V HA 0.715 4.835 4.120 -0.000 0.000 0.312 260 V C -1.284 174.909 176.094 0.166 0.000 1.085 260 V CA -0.760 61.626 62.300 0.143 0.000 0.945 260 V CB 2.295 34.211 31.823 0.154 0.000 1.017 260 V HN 0.950 nan 8.190 nan 0.000 0.428 261 V N 7.045 127.029 119.914 0.116 0.000 2.378 261 V HA 0.505 4.625 4.120 -0.000 0.000 0.288 261 V C -0.361 175.789 176.094 0.093 0.000 1.016 261 V CA -0.571 61.798 62.300 0.114 0.000 0.840 261 V CB 1.590 33.451 31.823 0.064 0.000 0.994 261 V HN 0.632 nan 8.190 nan 0.000 0.431 262 I N 4.314 124.970 120.570 0.143 0.000 2.297 262 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 262 I C -0.187 175.967 176.117 0.062 0.000 1.033 262 I CA 0.071 61.418 61.300 0.079 0.000 1.253 262 I CB 1.179 39.244 38.000 0.108 0.000 1.396 262 I HN 0.665 nan 8.210 nan 0.000 0.476 263 D N 6.372 126.779 120.400 0.012 0.000 2.552 263 D HA 0.188 4.828 4.640 -0.000 0.000 0.285 263 D C -0.002 176.285 176.300 -0.023 0.000 1.206 263 D CA -0.182 53.821 54.000 0.004 0.000 0.826 263 D CB 0.307 41.109 40.800 0.004 0.000 1.179 263 D HN 0.429 nan 8.370 nan 0.000 0.508 264 D N 1.158 121.541 120.400 -0.028 0.000 2.983 264 D HA -0.208 4.431 4.640 -0.000 0.000 0.225 264 D C -0.429 175.816 176.300 -0.092 0.000 1.174 264 D CA 0.986 54.953 54.000 -0.054 0.000 0.831 264 D CB -0.445 40.330 40.800 -0.042 0.000 1.104 264 D HN 0.538 nan 8.370 nan 0.000 0.421 265 K N -0.129 120.209 120.400 -0.103 0.000 2.501 265 K HA 0.456 4.776 4.320 -0.000 0.000 0.252 265 K C -0.653 175.823 176.600 -0.206 0.000 0.934 265 K CA -0.553 55.648 56.287 -0.144 0.000 0.797 265 K CB 2.188 34.626 32.500 -0.102 0.000 1.270 265 K HN -0.201 nan 8.250 nan 0.000 0.431 266 S N 1.317 116.815 115.700 -0.336 0.000 2.562 266 S HA 0.426 4.896 4.470 -0.000 0.000 0.275 266 S C -0.180 174.211 174.600 -0.349 0.000 1.281 266 S CA -0.795 57.076 58.200 -0.547 0.000 1.045 266 S CB 1.227 63.673 63.200 -1.257 0.000 0.962 266 S HN 0.268 nan 8.310 nan 0.000 0.503 267 V N 2.059 121.828 119.914 -0.242 0.000 2.769 267 V HA 0.520 4.640 4.120 -0.000 0.000 0.312 267 V C -0.572 175.493 176.094 -0.049 0.000 1.058 267 V CA -0.812 61.425 62.300 -0.104 0.000 0.952 267 V CB 2.104 33.901 31.823 -0.043 0.000 1.019 267 V HN 0.844 nan 8.190 nan 0.000 0.445 268 D N 1.831 122.197 120.400 -0.056 0.000 2.593 268 D HA 0.421 5.061 4.640 -0.000 0.000 0.251 268 D C 0.257 176.506 176.300 -0.085 0.000 1.140 268 D CA -0.394 53.552 54.000 -0.091 0.000 0.855 268 D CB 1.738 42.464 40.800 -0.123 0.000 1.267 268 D HN 0.364 nan 8.370 nan 0.000 0.532 269 L N 3.018 124.187 121.223 -0.091 0.000 2.591 269 L HA 0.347 4.687 4.340 -0.000 0.000 0.228 269 L C 1.582 178.402 176.870 -0.083 0.000 1.133 269 L CA 0.266 55.086 54.840 -0.033 0.000 0.880 269 L CB -0.834 41.253 42.059 0.047 0.000 1.033 269 L HN 0.722 nan 8.230 nan 0.000 0.450 270 G N 0.532 109.215 108.800 -0.195 0.000 2.601 270 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.252 270 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.252 270 G C -0.309 174.409 174.900 -0.303 0.000 1.294 270 G CA -0.482 44.439 45.100 -0.298 0.000 0.912 270 G HN 0.076 nan 8.290 nan 0.000 0.574 271 F N 0.514 120.421 119.950 -0.073 0.000 2.445 271 F HA 0.514 5.041 4.527 -0.000 0.000 0.359 271 F C 1.186 176.930 175.800 -0.093 0.000 1.101 271 F CA -0.318 57.636 58.000 -0.076 0.000 1.177 271 F CB 0.766 39.734 39.000 -0.054 0.000 1.110 271 F HN 0.236 nan 8.300 nan 0.000 0.522 272 I N 5.137 125.739 120.570 0.054 0.000 2.297 272 I HA 0.180 4.350 4.170 -0.000 0.000 0.291 272 I C -0.406 175.641 176.117 -0.116 0.000 1.033 272 I CA -0.641 60.553 61.300 -0.176 0.000 1.253 272 I CB 0.744 38.489 38.000 -0.425 0.000 1.396 272 I HN 0.470 nan 8.210 nan 0.000 0.476 273 K N 7.685 128.038 120.400 -0.078 0.000 2.263 273 K HA 0.531 4.851 4.320 -0.000 0.000 0.282 273 K C -0.612 175.955 176.600 -0.056 0.000 1.089 273 K CA -0.235 56.023 56.287 -0.048 0.000 0.907 273 K CB 0.979 33.470 32.500 -0.015 0.000 1.148 273 K HN 0.503 nan 8.250 nan 0.000 0.470 274 L N 0.000 121.178 121.223 -0.075 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 274 L CA 0.000 54.798 54.840 -0.070 0.000 0.813 274 L CB 0.000 41.992 42.059 -0.112 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502