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 3l53_1_B DATA FIRST_RESID 2 DATA SEQUENCE AELILNQRPY PRDLGKIVCV GRNYAAHAKE LNNPIPSSPI LFIKPASSAV DATA SEQUENCE PFGPVFSIPK DQGSVHHELE IAILIGKALS RASTEQVAES IAGIGLGLDL DATA SEQUENCE TLRDVQDQLK EKGHPWERAK SFDGACPLTE FVAVNLASED EWQAIGLTLE DATA SEQUENCE KNGQFQQQGS SAEXLFPILP LIAHXSEHFS LQPGDVILTG TPAGVGPLEV DATA SEQUENCE GDSLSAKLSL EDNVLLTCDG VVI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.615 177.584 0.051 0.000 1.274 2 A CA 0.000 52.064 52.037 0.045 0.000 0.836 2 A CB 0.000 19.027 19.000 0.045 0.000 0.831 3 E N 1.331 121.571 120.200 0.066 0.000 2.433 3 E HA 0.761 5.110 4.350 -0.001 0.000 0.278 3 E C -1.540 175.125 176.600 0.108 0.000 0.976 3 E CA -0.973 55.474 56.400 0.078 0.000 0.793 3 E CB 1.499 31.240 29.700 0.067 0.000 1.311 3 E HN 0.548 nan 8.360 nan 0.000 0.460 4 L N 1.348 122.648 121.223 0.130 0.000 2.343 4 L HA 0.524 4.863 4.340 -0.001 0.000 0.275 4 L C -0.192 176.792 176.870 0.190 0.000 1.056 4 L CA -0.856 54.085 54.840 0.168 0.000 0.804 4 L CB 0.982 43.099 42.059 0.098 0.000 1.203 4 L HN 0.459 nan 8.230 nan 0.000 0.440 5 I N 3.311 124.015 120.570 0.223 0.000 2.404 5 I HA 0.378 4.547 4.170 -0.001 0.000 0.293 5 I C -0.971 175.287 176.117 0.235 0.000 0.992 5 I CA -0.558 60.856 61.300 0.190 0.000 1.149 5 I CB 2.107 40.186 38.000 0.132 0.000 1.315 5 I HN 0.324 nan 8.210 nan 0.000 0.446 6 L N 6.726 128.069 121.223 0.199 0.000 2.406 6 L HA 0.479 4.818 4.340 -0.001 0.000 0.270 6 L C -0.418 176.535 176.870 0.139 0.000 0.982 6 L CA -0.053 54.898 54.840 0.185 0.000 0.843 6 L CB 0.809 42.984 42.059 0.194 0.000 1.225 6 L HN 0.639 nan 8.230 nan 0.000 0.412 7 N N 4.127 122.892 118.700 0.107 0.000 2.714 7 N HA -0.260 4.479 4.740 -0.001 0.000 0.253 7 N C -0.068 175.480 175.510 0.064 0.000 1.024 7 N CA 1.176 54.269 53.050 0.072 0.000 0.726 7 N CB -0.751 37.776 38.487 0.066 0.000 0.908 7 N HN 0.846 nan 8.380 nan 0.000 0.542 8 Q N -4.295 115.544 119.800 0.064 0.000 2.362 8 Q HA -0.296 4.043 4.340 -0.001 0.000 0.220 8 Q C -0.360 175.676 176.000 0.060 0.000 0.713 8 Q CA 1.410 57.245 55.803 0.054 0.000 1.345 8 Q CB -0.836 27.925 28.738 0.037 0.000 1.570 8 Q HN 0.640 nan 8.270 nan 0.000 0.701 9 R N 1.026 121.572 120.500 0.077 0.000 2.732 9 R HA 0.481 4.821 4.340 -0.001 0.000 0.278 9 R C -2.501 173.857 176.300 0.096 0.000 0.976 9 R CA -2.039 54.104 56.100 0.073 0.000 0.963 9 R CB 0.902 31.241 30.300 0.066 0.000 1.150 9 R HN -0.125 nan 8.270 nan 0.000 0.478 10 P HA -0.061 nan 4.420 nan 0.000 0.276 10 P C -1.230 176.138 177.300 0.113 0.000 1.243 10 P CA -0.021 63.135 63.100 0.093 0.000 0.768 10 P CB 0.325 32.060 31.700 0.058 0.000 0.856 11 Y N 7.486 127.801 120.300 0.026 0.000 2.411 11 Y HA 0.107 4.656 4.550 -0.001 0.000 0.333 11 Y C -0.963 174.936 175.900 -0.002 0.000 1.186 11 Y CA -1.396 56.708 58.100 0.006 0.000 1.381 11 Y CB 0.242 38.693 38.460 -0.015 0.000 1.273 11 Y HN 0.357 nan 8.280 nan 0.000 0.546 12 P HA -0.051 nan 4.420 nan 0.000 0.230 12 P C -0.385 176.780 177.300 -0.226 0.000 1.158 12 P CA 1.085 63.990 63.100 -0.325 0.000 0.769 12 P CB 0.304 31.796 31.700 -0.348 0.000 0.807 13 R N 1.020 121.389 120.500 -0.218 0.000 2.407 13 R HA 0.274 4.613 4.340 -0.001 0.000 0.303 13 R C -0.111 176.253 176.300 0.107 0.000 0.981 13 R CA -0.841 55.263 56.100 0.006 0.000 0.905 13 R CB 0.183 30.539 30.300 0.092 0.000 1.099 13 R HN -0.001 nan 8.270 nan 0.000 0.459 14 D N 1.334 121.768 120.400 0.056 0.000 2.419 14 D HA -0.047 4.592 4.640 -0.001 0.000 0.236 14 D C 0.215 176.549 176.300 0.057 0.000 1.165 14 D CA -0.226 53.807 54.000 0.055 0.000 0.882 14 D CB 0.601 41.419 40.800 0.030 0.000 1.201 14 D HN 0.156 nan 8.370 nan 0.000 0.443 15 L N 1.942 123.192 121.223 0.046 0.000 2.513 15 L HA 0.266 4.605 4.340 -0.001 0.000 0.272 15 L C 1.087 177.961 176.870 0.006 0.000 1.187 15 L CA 0.535 55.388 54.840 0.020 0.000 0.895 15 L CB 0.494 42.569 42.059 0.027 0.000 1.147 15 L HN 0.423 nan 8.230 nan 0.000 0.483 16 G N 5.279 114.074 108.800 -0.009 0.000 2.618 16 G HA2 0.153 4.112 3.960 -0.001 0.000 0.222 16 G HA3 0.153 4.112 3.960 -0.001 0.000 0.222 16 G C -0.164 174.718 174.900 -0.030 0.000 1.520 16 G CA 0.397 45.487 45.100 -0.016 0.000 0.930 16 G HN 0.761 nan 8.290 nan 0.000 0.547 17 K N -1.108 119.265 120.400 -0.046 0.000 2.480 17 K HA 0.700 5.020 4.320 -0.001 0.000 0.258 17 K C -1.815 174.740 176.600 -0.074 0.000 0.990 17 K CA -0.895 55.352 56.287 -0.066 0.000 0.857 17 K CB 2.261 34.706 32.500 -0.092 0.000 1.384 17 K HN 0.141 nan 8.250 nan 0.000 0.446 18 I N 2.114 122.632 120.570 -0.087 0.000 2.420 18 I HA 0.211 4.380 4.170 -0.001 0.000 0.282 18 I C -1.019 175.010 176.117 -0.146 0.000 1.019 18 I CA -1.003 60.245 61.300 -0.087 0.000 1.130 18 I CB 1.974 39.939 38.000 -0.058 0.000 1.262 18 I HN 0.336 nan 8.210 nan 0.000 0.454 19 V N 5.402 125.226 119.914 -0.151 0.000 2.439 19 V HA 0.399 4.519 4.120 -0.001 0.000 0.282 19 V C -0.161 175.784 176.094 -0.249 0.000 1.039 19 V CA -0.375 61.803 62.300 -0.203 0.000 0.913 19 V CB 1.230 32.989 31.823 -0.107 0.000 0.983 19 V HN 0.788 nan 8.190 nan 0.000 0.460 20 C N 4.231 123.256 119.300 -0.458 0.000 2.634 20 C HA 0.741 5.201 4.460 -0.001 0.000 0.313 20 C C 0.101 174.750 174.990 -0.569 0.000 1.198 20 C CA -0.768 57.869 59.018 -0.635 0.000 1.605 20 C CB 1.581 28.574 27.740 -1.244 0.000 2.196 20 C HN 0.715 nan 8.230 nan 0.000 0.486 21 V N 1.913 121.683 119.914 -0.240 0.000 2.732 21 V HA 0.915 5.034 4.120 -0.001 0.000 0.310 21 V C 0.287 176.523 176.094 0.237 0.000 1.053 21 V CA 0.316 62.611 62.300 -0.008 0.000 0.957 21 V CB 1.872 33.723 31.823 0.047 0.000 1.018 21 V HN 1.117 nan 8.190 nan 0.000 0.452 22 G N 3.251 112.290 108.800 0.400 0.000 2.420 22 G HA2 0.577 4.537 3.960 -0.001 0.000 0.331 22 G HA3 0.577 4.537 3.960 -0.001 0.000 0.331 22 G C -0.341 174.800 174.900 0.402 0.000 1.168 22 G CA -0.919 44.498 45.100 0.528 0.000 0.936 22 G HN 0.991 nan 8.290 nan 0.000 0.479 23 R N -0.045 120.713 120.500 0.431 0.000 3.264 23 R HA -0.189 4.150 4.340 -0.001 0.000 0.251 23 R C 0.413 176.897 176.300 0.308 0.000 0.971 23 R CA 0.614 56.929 56.100 0.357 0.000 0.658 23 R CB -1.042 29.409 30.300 0.251 0.000 1.095 23 R HN 0.520 nan 8.270 nan 0.000 0.443 24 N N -0.157 118.724 118.700 0.301 0.000 2.299 24 N HA 0.031 4.770 4.740 -0.001 0.000 0.187 24 N C -0.834 174.597 175.510 -0.131 0.000 1.099 24 N CA 0.548 53.669 53.050 0.118 0.000 0.867 24 N CB 0.524 39.075 38.487 0.107 0.000 0.974 24 N HN 0.346 nan 8.380 nan 0.000 0.477 25 Y N 0.094 120.489 120.300 0.158 0.000 2.345 25 Y HA 0.484 5.033 4.550 -0.001 0.000 0.331 25 Y C 1.194 177.172 175.900 0.129 0.000 0.959 25 Y CA -0.757 57.417 58.100 0.124 0.000 1.204 25 Y CB 1.328 39.865 38.460 0.128 0.000 1.135 25 Y HN -0.043 nan 8.280 nan 0.000 0.477 26 A N 3.213 126.131 122.820 0.164 0.000 1.906 26 A HA -0.367 3.953 4.320 -0.001 0.000 0.222 26 A C 2.316 179.981 177.584 0.135 0.000 1.282 26 A CA 2.882 54.986 52.037 0.110 0.000 0.675 26 A CB -1.129 17.908 19.000 0.061 0.000 0.838 26 A HN 0.905 nan 8.150 nan 0.000 0.469 27 A N -2.066 120.854 122.820 0.167 0.000 2.070 27 A HA -0.101 4.218 4.320 -0.001 0.000 0.220 27 A C 1.935 179.625 177.584 0.176 0.000 1.159 27 A CA 2.135 54.258 52.037 0.144 0.000 0.656 27 A CB -0.732 18.350 19.000 0.136 0.000 0.800 27 A HN 0.855 nan 8.150 nan 0.000 0.453 28 H N -0.225 118.926 119.070 0.134 0.000 2.403 28 H HA 0.248 4.803 4.556 -0.001 0.000 0.298 28 H C 2.097 177.490 175.328 0.109 0.000 1.059 28 H CA 1.306 57.426 56.048 0.119 0.000 1.363 28 H CB -0.293 29.564 29.762 0.158 0.000 1.410 28 H HN 0.335 nan 8.280 nan 0.000 0.528 29 A N 1.532 124.338 122.820 -0.023 0.000 1.851 29 A HA -0.220 4.100 4.320 -0.001 0.000 0.216 29 A C 2.306 179.849 177.584 -0.068 0.000 1.195 29 A CA 1.898 53.891 52.037 -0.074 0.000 0.622 29 A CB -0.622 18.395 19.000 0.028 0.000 0.831 29 A HN 0.476 nan 8.150 nan 0.000 0.444 30 K N -0.256 120.141 120.400 -0.005 0.000 2.001 30 K HA -0.285 4.035 4.320 -0.001 0.000 0.223 30 K C 2.022 178.618 176.600 -0.008 0.000 1.055 30 K CA 2.231 58.521 56.287 0.005 0.000 0.965 30 K CB -0.468 32.051 32.500 0.032 0.000 0.730 30 K HN 0.851 nan 8.250 nan 0.000 0.449 31 E N 0.783 120.986 120.200 0.005 0.000 2.273 31 E HA -0.207 4.143 4.350 -0.001 0.000 0.198 31 E C 1.395 177.989 176.600 -0.010 0.000 1.002 31 E CA 1.319 57.729 56.400 0.017 0.000 0.828 31 E CB -0.277 29.462 29.700 0.065 0.000 0.747 31 E HN 0.321 nan 8.360 nan 0.000 0.491 32 L N -0.465 120.717 121.223 -0.069 0.000 2.728 32 L HA 0.362 4.701 4.340 -0.001 0.000 0.238 32 L C 0.587 177.423 176.870 -0.057 0.000 1.143 32 L CA 0.111 54.909 54.840 -0.070 0.000 0.937 32 L CB 0.024 42.010 42.059 -0.122 0.000 1.225 32 L HN 0.098 nan 8.230 nan 0.000 0.507 33 N N -0.338 118.337 118.700 -0.041 0.000 2.926 33 N HA -0.186 4.553 4.740 -0.001 0.000 0.192 33 N C -0.018 175.483 175.510 -0.015 0.000 1.055 33 N CA 1.340 54.377 53.050 -0.021 0.000 1.022 33 N CB -1.076 37.400 38.487 -0.018 0.000 0.974 33 N HN 0.623 nan 8.380 nan 0.000 0.569 34 N N 1.598 120.286 118.700 -0.021 0.000 2.467 34 N HA 0.446 5.185 4.740 -0.001 0.000 0.262 34 N C -2.386 173.133 175.510 0.016 0.000 1.234 34 N CA -0.927 52.125 53.050 0.003 0.000 0.952 34 N CB 0.180 38.677 38.487 0.015 0.000 1.158 34 N HN 0.183 nan 8.380 nan 0.000 0.463 35 P HA 0.230 nan 4.420 nan 0.000 0.279 35 P C -0.476 176.854 177.300 0.051 0.000 1.282 35 P CA -0.420 62.701 63.100 0.035 0.000 0.788 35 P CB 0.597 32.319 31.700 0.036 0.000 1.139 36 I N 1.245 121.843 120.570 0.046 0.000 2.352 36 I HA 0.236 4.405 4.170 -0.001 0.000 0.290 36 I C -1.775 174.390 176.117 0.081 0.000 1.036 36 I CA -2.374 58.961 61.300 0.058 0.000 1.336 36 I CB -0.603 37.409 38.000 0.020 0.000 1.407 36 I HN 0.258 nan 8.210 nan 0.000 0.497 37 P HA 0.282 nan 4.420 nan 0.000 0.276 37 P C 0.616 178.029 177.300 0.188 0.000 1.252 37 P CA -0.467 62.717 63.100 0.141 0.000 0.802 37 P CB 0.746 32.536 31.700 0.151 0.000 1.035 38 S N -1.228 114.561 115.700 0.147 0.000 2.486 38 S HA 0.091 4.560 4.470 -0.001 0.000 0.220 38 S C 0.733 175.476 174.600 0.238 0.000 1.011 38 S CA 0.298 58.595 58.200 0.161 0.000 0.921 38 S CB -0.542 62.705 63.200 0.079 0.000 0.785 38 S HN 0.600 nan 8.310 nan 0.000 0.517 39 S N 1.218 116.992 115.700 0.123 0.000 2.566 39 S HA 0.761 5.230 4.470 -0.001 0.000 0.298 39 S C -3.379 171.068 174.600 -0.255 0.000 1.083 39 S CA -1.690 56.443 58.200 -0.111 0.000 0.978 39 S CB 1.207 64.329 63.200 -0.129 0.000 1.073 39 S HN 0.045 nan 8.310 nan 0.000 0.491 40 P HA 0.298 nan 4.420 nan 0.000 0.271 40 P C -0.762 176.440 177.300 -0.162 0.000 1.216 40 P CA -0.257 62.488 63.100 -0.592 0.000 0.776 40 P CB 0.213 31.471 31.700 -0.737 0.000 0.881 41 I N 3.507 124.072 120.570 -0.007 0.000 2.396 41 I HA 0.122 4.291 4.170 -0.001 0.000 0.289 41 I C 0.149 176.317 176.117 0.085 0.000 1.056 41 I CA 0.103 61.428 61.300 0.042 0.000 1.365 41 I CB 0.005 38.090 38.000 0.141 0.000 1.407 41 I HN 0.075 nan 8.210 nan 0.000 0.509 42 L N 8.177 129.429 121.223 0.047 0.000 2.333 42 L HA 0.578 4.917 4.340 -0.001 0.000 0.280 42 L C -0.565 176.385 176.870 0.133 0.000 1.004 42 L CA -0.622 54.263 54.840 0.073 0.000 0.820 42 L CB 1.146 43.280 42.059 0.124 0.000 1.247 42 L HN 0.502 nan 8.230 nan 0.000 0.416 43 F N 1.679 121.587 119.950 -0.070 0.000 2.675 43 F HA 0.846 5.373 4.527 -0.001 0.000 0.324 43 F C -0.974 174.747 175.800 -0.132 0.000 1.106 43 F CA -1.187 56.741 58.000 -0.120 0.000 0.970 43 F CB 1.471 40.430 39.000 -0.069 0.000 1.385 43 F HN 0.085 nan 8.300 nan 0.000 0.489 44 I N 1.468 122.034 120.570 -0.006 0.000 2.582 44 I HA 0.403 4.572 4.170 -0.001 0.000 0.292 44 I C -0.999 175.127 176.117 0.015 0.000 1.066 44 I CA -0.855 60.359 61.300 -0.144 0.000 1.053 44 I CB 2.440 40.266 38.000 -0.289 0.000 1.241 44 I HN 0.586 nan 8.210 nan 0.000 0.421 45 K N 6.460 126.846 120.400 -0.024 0.000 2.156 45 K HA 0.551 4.871 4.320 -0.001 0.000 0.254 45 K C -2.571 174.002 176.600 -0.045 0.000 0.950 45 K CA -1.587 54.697 56.287 -0.005 0.000 0.849 45 K CB 1.716 34.210 32.500 -0.010 0.000 1.100 45 K HN 0.252 nan 8.250 nan 0.000 0.434 46 P HA 0.077 nan 4.420 nan 0.000 0.279 46 P C -0.069 177.212 177.300 -0.032 0.000 1.252 46 P CA -0.226 62.852 63.100 -0.037 0.000 0.811 46 P CB 1.303 32.988 31.700 -0.024 0.000 1.035 47 A N 2.350 125.157 122.820 -0.022 0.000 1.927 47 A HA -0.226 4.093 4.320 -0.001 0.000 0.220 47 A C 2.170 179.750 177.584 -0.006 0.000 1.185 47 A CA 2.788 54.819 52.037 -0.009 0.000 0.639 47 A CB -1.973 17.026 19.000 -0.001 0.000 0.820 47 A HN 0.681 nan 8.150 nan 0.000 0.451 48 S N 0.215 115.912 115.700 -0.006 0.000 2.500 48 S HA -0.107 4.362 4.470 -0.001 0.000 0.239 48 S C 1.706 176.300 174.600 -0.010 0.000 0.989 48 S CA 1.477 59.677 58.200 0.001 0.000 0.951 48 S CB -0.729 62.476 63.200 0.009 0.000 0.759 48 S HN 0.979 nan 8.310 nan 0.000 0.523 49 S N 0.911 116.588 115.700 -0.039 0.000 2.528 49 S HA 0.532 5.001 4.470 -0.001 0.000 0.219 49 S C 0.784 175.336 174.600 -0.079 0.000 0.985 49 S CA -0.045 58.102 58.200 -0.088 0.000 0.914 49 S CB -0.388 62.713 63.200 -0.165 0.000 0.776 49 S HN 0.750 nan 8.310 nan 0.000 0.526 50 A N 1.822 124.618 122.820 -0.039 0.000 2.371 50 A HA 0.686 5.006 4.320 -0.001 0.000 0.257 50 A C 0.175 177.756 177.584 -0.004 0.000 1.089 50 A CA -0.175 51.849 52.037 -0.022 0.000 0.794 50 A CB 0.524 19.530 19.000 0.010 0.000 1.029 50 A HN 1.201 nan 8.150 nan 0.000 0.488 51 V N -1.831 118.080 119.914 -0.005 0.000 3.232 51 V HA 0.679 4.798 4.120 -0.001 0.000 0.303 51 V C -3.227 172.886 176.094 0.032 0.000 1.311 51 V CA -2.493 59.821 62.300 0.022 0.000 1.061 51 V CB 1.328 33.170 31.823 0.031 0.000 1.085 51 V HN 0.641 nan 8.190 nan 0.000 0.447 52 P HA 0.241 nan 4.420 nan 0.000 0.268 52 P C 0.339 177.711 177.300 0.120 0.000 1.205 52 P CA 0.142 63.301 63.100 0.099 0.000 0.771 52 P CB 0.293 32.056 31.700 0.104 0.000 0.858 53 F N 2.335 122.281 119.950 -0.007 0.000 2.091 53 F HA -0.089 4.437 4.527 -0.001 0.000 0.299 53 F C 1.336 177.227 175.800 0.152 0.000 1.103 53 F CA 2.493 60.491 58.000 -0.002 0.000 1.228 53 F CB -0.279 38.696 39.000 -0.042 0.000 0.984 53 F HN 0.396 nan 8.300 nan 0.000 0.477 54 G N -1.995 107.022 108.800 0.362 0.000 2.949 54 G HA2 0.377 4.336 3.960 -0.001 0.000 0.285 54 G HA3 0.377 4.336 3.960 -0.001 0.000 0.285 54 G C -2.271 172.726 174.900 0.162 0.000 1.395 54 G CA -0.287 44.972 45.100 0.265 0.000 0.901 54 G HN -0.072 nan 8.290 nan 0.000 0.519 55 P HA 0.113 nan 4.420 nan 0.000 0.240 55 P C 0.433 177.761 177.300 0.045 0.000 1.190 55 P CA 0.694 63.845 63.100 0.086 0.000 0.781 55 P CB 0.264 31.994 31.700 0.050 0.000 0.931 56 V N -2.315 117.624 119.914 0.042 0.000 3.102 56 V HA 0.838 4.957 4.120 -0.001 0.000 0.312 56 V C -1.111 175.008 176.094 0.042 0.000 1.135 56 V CA -1.505 60.764 62.300 -0.050 0.000 1.022 56 V CB 1.989 33.773 31.823 -0.065 0.000 1.056 56 V HN 0.038 nan 8.190 nan 0.000 0.436 57 F N -0.824 119.097 119.950 -0.048 0.000 2.615 57 F HA 0.858 5.384 4.527 -0.002 0.000 0.312 57 F C -0.378 175.411 175.800 -0.019 0.000 1.119 57 F CA -0.870 57.103 58.000 -0.045 0.000 0.979 57 F CB 0.982 39.923 39.000 -0.098 0.000 1.266 57 F HN 0.513 nan 8.300 nan 0.000 0.444 58 S N 3.124 118.939 115.700 0.191 0.000 2.593 58 S HA 0.727 5.196 4.470 -0.001 0.000 0.269 58 S C -0.075 174.665 174.600 0.232 0.000 1.334 58 S CA -0.416 57.862 58.200 0.131 0.000 1.015 58 S CB 0.694 63.957 63.200 0.106 0.000 0.912 58 S HN 0.714 nan 8.310 nan 0.000 0.541 59 I N -0.906 119.746 120.570 0.137 0.000 2.892 59 I HA 0.647 4.816 4.170 -0.001 0.000 0.306 59 I C -2.933 173.194 176.117 0.017 0.000 1.078 59 I CA -3.211 58.171 61.300 0.138 0.000 1.032 59 I CB 1.523 39.596 38.000 0.121 0.000 1.229 59 I HN 0.297 nan 8.210 nan 0.000 0.435 60 P HA 0.188 nan 4.420 nan 0.000 0.268 60 P C -0.227 177.004 177.300 -0.116 0.000 1.204 60 P CA -0.352 62.639 63.100 -0.182 0.000 0.768 60 P CB 0.669 32.101 31.700 -0.447 0.000 0.842 61 K N 1.488 121.841 120.400 -0.078 0.000 1.974 61 K HA -0.006 4.314 4.320 -0.001 0.000 0.211 61 K C 0.343 176.906 176.600 -0.062 0.000 1.039 61 K CA 1.625 57.879 56.287 -0.056 0.000 0.947 61 K CB -0.426 32.053 32.500 -0.036 0.000 0.735 61 K HN 0.507 nan 8.250 nan 0.000 0.441 62 D N 1.469 121.832 120.400 -0.063 0.000 2.683 62 D HA 0.151 4.790 4.640 -0.001 0.000 0.309 62 D C -0.132 176.131 176.300 -0.062 0.000 1.238 62 D CA 0.095 54.064 54.000 -0.052 0.000 0.936 62 D CB 0.708 41.486 40.800 -0.038 0.000 1.001 62 D HN 0.205 nan 8.370 nan 0.000 0.505 63 Q N -0.071 119.681 119.800 -0.080 0.000 1.936 63 Q HA 0.335 4.674 4.340 -0.001 0.000 0.196 63 Q C 0.631 176.570 176.000 -0.101 0.000 0.792 63 Q CA -0.417 55.327 55.803 -0.098 0.000 0.972 63 Q CB 2.017 30.669 28.738 -0.143 0.000 1.235 63 Q HN 0.457 nan 8.270 nan 0.000 0.419 64 G N 1.701 110.455 108.800 -0.077 0.000 2.587 64 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.212 64 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.212 64 G C -0.336 174.529 174.900 -0.057 0.000 1.327 64 G CA -0.414 44.646 45.100 -0.067 0.000 0.898 64 G HN 0.425 nan 8.290 nan 0.000 0.551 65 S N -0.677 114.998 115.700 -0.042 0.000 2.474 65 S HA 0.549 5.018 4.470 -0.001 0.000 0.276 65 S C 0.169 174.782 174.600 0.022 0.000 1.227 65 S CA -0.159 58.053 58.200 0.020 0.000 1.050 65 S CB 1.628 64.882 63.200 0.090 0.000 0.939 65 S HN 1.562 nan 8.310 nan 0.000 0.490 66 V N 4.984 124.933 119.914 0.057 0.000 2.408 66 V HA 0.208 4.327 4.120 -0.001 0.000 0.267 66 V C 0.521 176.749 176.094 0.223 0.000 1.047 66 V CA -0.348 62.008 62.300 0.093 0.000 0.937 66 V CB -0.492 31.373 31.823 0.071 0.000 0.999 66 V HN 0.878 nan 8.190 nan 0.000 0.472 67 H N 4.899 123.968 119.070 -0.003 0.000 2.517 67 H HA 0.295 4.851 4.556 -0.001 0.000 0.317 67 H C 0.349 175.662 175.328 -0.025 0.000 1.080 67 H CA -0.750 55.251 56.048 -0.079 0.000 1.301 67 H CB 0.952 30.646 29.762 -0.115 0.000 1.425 67 H HN 0.837 nan 8.280 nan 0.000 0.471 68 H N 2.212 121.346 119.070 0.107 0.000 2.928 68 H HA 0.078 4.633 4.556 -0.001 0.000 0.338 68 H C -0.859 174.492 175.328 0.038 0.000 1.047 68 H CA 0.032 56.114 56.048 0.057 0.000 1.435 68 H CB 0.703 30.486 29.762 0.036 0.000 1.428 68 H HN 0.696 nan 8.280 nan 0.000 0.590 69 E N 4.209 124.488 120.200 0.132 0.000 2.502 69 E HA 0.123 4.473 4.350 -0.001 0.000 0.261 69 E C -0.828 175.810 176.600 0.063 0.000 0.974 69 E CA -0.798 55.642 56.400 0.067 0.000 0.795 69 E CB 1.744 31.464 29.700 0.032 0.000 1.385 69 E HN 0.394 nan 8.360 nan 0.000 0.400 70 L N 2.909 124.171 121.223 0.065 0.000 2.453 70 L HA 0.148 4.487 4.340 -0.001 0.000 0.272 70 L C -0.239 176.628 176.870 -0.005 0.000 1.182 70 L CA 0.942 55.805 54.840 0.038 0.000 0.858 70 L CB 0.216 42.282 42.059 0.012 0.000 1.120 70 L HN 0.437 nan 8.230 nan 0.000 0.474 71 E N 4.400 124.614 120.200 0.023 0.000 2.433 71 E HA 0.381 4.730 4.350 -0.001 0.000 0.278 71 E C -1.145 175.482 176.600 0.046 0.000 0.976 71 E CA -0.961 55.464 56.400 0.042 0.000 0.793 71 E CB 1.572 31.319 29.700 0.079 0.000 1.311 71 E HN 0.414 nan 8.360 nan 0.000 0.460 72 I N 1.519 122.140 120.570 0.084 0.000 2.496 72 I HA 0.262 4.431 4.170 -0.001 0.000 0.285 72 I C -0.044 176.128 176.117 0.092 0.000 1.080 72 I CA -0.004 61.345 61.300 0.081 0.000 1.404 72 I CB 0.791 38.869 38.000 0.130 0.000 1.403 72 I HN 0.500 nan 8.210 nan 0.000 0.539 73 A N 8.040 130.910 122.820 0.083 0.000 2.330 73 A HA 0.758 5.077 4.320 -0.001 0.000 0.327 73 A C -0.608 177.159 177.584 0.305 0.000 1.155 73 A CA -0.546 51.590 52.037 0.164 0.000 0.803 73 A CB 0.777 19.849 19.000 0.118 0.000 1.208 73 A HN 0.520 nan 8.150 nan 0.000 0.477 74 I N 2.858 123.576 120.570 0.247 0.000 2.378 74 I HA 0.273 4.442 4.170 -0.001 0.000 0.291 74 I C -0.643 175.468 176.117 -0.009 0.000 0.992 74 I CA -0.615 60.787 61.300 0.170 0.000 1.154 74 I CB 1.376 39.402 38.000 0.044 0.000 1.315 74 I HN 0.581 nan 8.210 nan 0.000 0.448 75 L N 7.595 128.676 121.223 -0.237 0.000 2.265 75 L HA 0.418 4.757 4.340 -0.001 0.000 0.288 75 L C -0.226 176.429 176.870 -0.358 0.000 1.058 75 L CA -0.035 54.423 54.840 -0.636 0.000 0.809 75 L CB 0.390 41.751 42.059 -1.165 0.000 1.179 75 L HN 0.238 nan 8.230 nan 0.000 0.429 76 I N 5.585 125.983 120.570 -0.286 0.000 2.471 76 I HA 0.193 4.362 4.170 -0.001 0.000 0.286 76 I C 1.302 177.342 176.117 -0.128 0.000 1.079 76 I CA 0.289 61.492 61.300 -0.162 0.000 1.398 76 I CB 0.645 38.582 38.000 -0.105 0.000 1.403 76 I HN 0.812 nan 8.210 nan 0.000 0.530 77 G N 7.048 115.819 108.800 -0.048 0.000 2.709 77 G HA2 0.083 4.042 3.960 -0.001 0.000 0.208 77 G HA3 0.083 4.042 3.960 -0.001 0.000 0.208 77 G C 0.629 175.578 174.900 0.082 0.000 1.129 77 G CA -0.033 45.111 45.100 0.073 0.000 0.793 77 G HN 0.479 nan 8.290 nan 0.000 0.524 78 K N 0.353 120.771 120.400 0.030 0.000 2.371 78 K HA 0.622 4.942 4.320 -0.001 0.000 0.251 78 K C -0.649 175.952 176.600 0.002 0.000 0.934 78 K CA -0.835 55.464 56.287 0.019 0.000 0.798 78 K CB 2.694 35.203 32.500 0.015 0.000 1.204 78 K HN 0.098 nan 8.250 nan 0.000 0.427 79 A N 3.026 125.847 122.820 0.001 0.000 2.565 79 A HA 0.214 4.533 4.320 -0.001 0.000 0.237 79 A C -0.358 177.217 177.584 -0.015 0.000 1.053 79 A CA 0.341 52.374 52.037 -0.006 0.000 0.755 79 A CB -0.207 18.790 19.000 -0.005 0.000 0.980 79 A HN 0.619 nan 8.150 nan 0.000 0.506 80 L N 2.108 123.319 121.223 -0.020 0.000 2.439 80 L HA 0.562 4.901 4.340 -0.001 0.000 0.270 80 L C -0.063 176.788 176.870 -0.032 0.000 0.972 80 L CA -0.166 54.656 54.840 -0.029 0.000 0.836 80 L CB 2.242 44.278 42.059 -0.038 0.000 1.255 80 L HN 0.659 nan 8.230 nan 0.000 0.404 81 S N 3.623 119.298 115.700 -0.040 0.000 2.720 81 S HA 0.463 4.932 4.470 -0.001 0.000 0.278 81 S C -0.421 174.140 174.600 -0.064 0.000 1.172 81 S CA -0.663 57.507 58.200 -0.051 0.000 1.019 81 S CB 0.665 63.841 63.200 -0.041 0.000 1.049 81 S HN 0.642 nan 8.310 nan 0.000 0.483 82 R N 0.659 121.105 120.500 -0.089 0.000 3.264 82 R HA -0.181 4.159 4.340 -0.001 0.000 0.251 82 R C 0.092 176.352 176.300 -0.066 0.000 0.971 82 R CA 0.967 57.012 56.100 -0.092 0.000 0.658 82 R CB -2.758 27.489 30.300 -0.087 0.000 1.095 82 R HN 0.763 nan 8.270 nan 0.000 0.443 83 A N 0.893 123.677 122.820 -0.061 0.000 2.316 83 A HA 0.543 4.862 4.320 -0.001 0.000 0.284 83 A C 0.939 178.498 177.584 -0.042 0.000 1.115 83 A CA 0.168 52.176 52.037 -0.048 0.000 0.812 83 A CB 0.813 19.784 19.000 -0.049 0.000 1.064 83 A HN 0.529 nan 8.150 nan 0.000 0.489 84 S N 0.707 116.387 115.700 -0.034 0.000 2.593 84 S HA 0.228 4.698 4.470 -0.001 0.000 0.269 84 S C 1.338 175.915 174.600 -0.037 0.000 1.334 84 S CA 0.255 58.438 58.200 -0.028 0.000 1.015 84 S CB 0.536 63.724 63.200 -0.020 0.000 0.912 84 S HN 1.384 nan 8.310 nan 0.000 0.541 85 T N -0.756 113.777 114.554 -0.035 0.000 2.849 85 T HA -0.158 4.191 4.350 -0.001 0.000 0.270 85 T C 1.169 175.837 174.700 -0.052 0.000 1.066 85 T CA 1.660 63.728 62.100 -0.054 0.000 1.130 85 T CB -0.652 68.192 68.868 -0.040 0.000 0.864 85 T HN 0.720 nan 8.240 nan 0.000 0.481 86 E N 1.293 121.479 120.200 -0.023 0.000 2.051 86 E HA -0.006 4.344 4.350 -0.001 0.000 0.189 86 E C 2.576 179.171 176.600 -0.008 0.000 0.979 86 E CA 0.941 57.339 56.400 -0.003 0.000 0.803 86 E CB -0.286 29.418 29.700 0.007 0.000 0.761 86 E HN 0.625 nan 8.360 nan 0.000 0.451 87 Q N 0.059 119.848 119.800 -0.018 0.000 2.170 87 Q HA -0.115 4.225 4.340 -0.001 0.000 0.203 87 Q C 2.164 178.142 176.000 -0.036 0.000 0.976 87 Q CA 1.098 56.889 55.803 -0.019 0.000 0.858 87 Q CB 0.011 28.735 28.738 -0.022 0.000 0.907 87 Q HN 0.128 nan 8.270 nan 0.000 0.433 88 V N 0.780 120.655 119.914 -0.064 0.000 2.295 88 V HA -0.293 3.826 4.120 -0.001 0.000 0.246 88 V C 2.252 178.269 176.094 -0.129 0.000 1.049 88 V CA 1.864 64.099 62.300 -0.109 0.000 1.024 88 V CB -0.983 30.749 31.823 -0.152 0.000 0.648 88 V HN 0.431 nan 8.190 nan 0.000 0.447 89 A N -0.680 122.074 122.820 -0.110 0.000 1.908 89 A HA -0.274 4.045 4.320 -0.001 0.000 0.218 89 A C 2.160 179.790 177.584 0.077 0.000 1.181 89 A CA 2.017 54.043 52.037 -0.019 0.000 0.627 89 A CB -0.521 18.540 19.000 0.101 0.000 0.818 89 A HN 0.624 nan 8.150 nan 0.000 0.445 90 E N -0.742 119.485 120.200 0.045 0.000 2.347 90 E HA -0.087 4.263 4.350 -0.001 0.000 0.196 90 E C 1.980 178.605 176.600 0.041 0.000 1.008 90 E CA 0.893 57.324 56.400 0.052 0.000 0.852 90 E CB -0.012 29.708 29.700 0.032 0.000 0.783 90 E HN 0.641 nan 8.360 nan 0.000 0.505 91 S N 0.008 115.716 115.700 0.013 0.000 2.492 91 S HA 0.085 4.554 4.470 -0.001 0.000 0.218 91 S C 0.851 175.453 174.600 0.003 0.000 1.016 91 S CA -0.315 57.887 58.200 0.003 0.000 0.916 91 S CB 0.191 63.377 63.200 -0.022 0.000 0.791 91 S HN 0.045 nan 8.310 nan 0.000 0.513 92 I N 2.524 123.097 120.570 0.006 0.000 2.587 92 I HA 0.106 4.275 4.170 -0.001 0.000 0.284 92 I C 1.396 177.552 176.117 0.064 0.000 1.134 92 I CA -0.082 61.228 61.300 0.017 0.000 1.410 92 I CB 1.098 39.121 38.000 0.037 0.000 1.392 92 I HN 0.322 nan 8.210 nan 0.000 0.545 93 A N 5.355 128.165 122.820 -0.015 0.000 2.081 93 A HA 0.468 4.787 4.320 -0.001 0.000 0.214 93 A C 1.022 178.614 177.584 0.014 0.000 1.158 93 A CA 0.933 52.964 52.037 -0.011 0.000 0.724 93 A CB 0.005 18.934 19.000 -0.118 0.000 0.826 93 A HN 0.882 nan 8.150 nan 0.000 0.463 94 G N -1.343 107.475 108.800 0.030 0.000 2.322 94 G HA2 0.467 4.426 3.960 -0.001 0.000 0.295 94 G HA3 0.467 4.426 3.960 -0.001 0.000 0.295 94 G C -1.238 173.823 174.900 0.269 0.000 1.369 94 G CA -0.152 45.032 45.100 0.139 0.000 0.821 94 G HN 0.880 nan 8.290 nan 0.000 0.536 95 I N -2.033 118.722 120.570 0.308 0.000 2.647 95 I HA 0.995 5.165 4.170 -0.001 0.000 0.295 95 I C 0.238 176.441 176.117 0.143 0.000 1.078 95 I CA -0.734 60.744 61.300 0.295 0.000 1.048 95 I CB 2.120 40.244 38.000 0.207 0.000 1.239 95 I HN 1.191 nan 8.210 nan 0.000 0.421 96 G N 4.952 113.726 108.800 -0.042 0.000 2.846 96 G HA2 0.670 4.630 3.960 -0.001 0.000 0.299 96 G HA3 0.670 4.630 3.960 -0.001 0.000 0.299 96 G C -1.678 173.061 174.900 -0.268 0.000 1.242 96 G CA -0.998 43.869 45.100 -0.387 0.000 0.800 96 G HN 0.624 nan 8.290 nan 0.000 0.538 97 L N -0.030 120.989 121.223 -0.341 0.000 2.354 97 L HA 0.788 5.128 4.340 -0.001 0.000 0.269 97 L C 0.380 177.182 176.870 -0.114 0.000 1.005 97 L CA -0.829 53.893 54.840 -0.198 0.000 0.819 97 L CB 2.343 44.249 42.059 -0.256 0.000 1.311 97 L HN 0.802 nan 8.230 nan 0.000 0.423 98 G N 1.662 110.467 108.800 0.008 0.000 2.574 98 G HA2 0.713 4.673 3.960 -0.001 0.000 0.299 98 G HA3 0.713 4.673 3.960 -0.001 0.000 0.299 98 G C -1.476 173.479 174.900 0.090 0.000 1.298 98 G CA -0.608 44.534 45.100 0.069 0.000 0.952 98 G HN 0.376 nan 8.290 nan 0.000 0.477 99 L N 1.421 122.650 121.223 0.010 0.000 2.262 99 L HA 0.241 4.580 4.340 -0.001 0.000 0.288 99 L C -0.208 176.623 176.870 -0.065 0.000 1.035 99 L CA -0.738 54.064 54.840 -0.064 0.000 0.820 99 L CB 1.611 43.481 42.059 -0.314 0.000 1.204 99 L HN 0.483 nan 8.230 nan 0.000 0.424 100 D N 5.041 125.449 120.400 0.013 0.000 2.662 100 D HA 0.076 4.715 4.640 -0.001 0.000 0.228 100 D C 0.198 176.529 176.300 0.053 0.000 1.093 100 D CA 0.001 54.032 54.000 0.052 0.000 1.075 100 D CB -0.107 40.777 40.800 0.141 0.000 1.122 100 D HN 0.281 nan 8.370 nan 0.000 0.475 101 L N 1.596 122.817 121.223 -0.004 0.000 2.540 101 L HA 0.106 4.445 4.340 -0.001 0.000 0.276 101 L C 0.666 177.668 176.870 0.221 0.000 1.212 101 L CA 0.370 55.281 54.840 0.118 0.000 0.893 101 L CB 0.368 42.529 42.059 0.170 0.000 1.138 101 L HN 0.100 nan 8.230 nan 0.000 0.491 102 T N 4.266 118.985 114.554 0.276 0.000 2.881 102 T HA 0.428 4.777 4.350 -0.001 0.000 0.290 102 T C -0.091 174.693 174.700 0.140 0.000 1.000 102 T CA -0.577 61.646 62.100 0.206 0.000 0.978 102 T CB 1.626 70.523 68.868 0.048 0.000 0.997 102 T HN 0.323 nan 8.240 nan 0.000 0.443 103 L N 3.599 124.882 121.223 0.100 0.000 2.356 103 L HA 0.358 4.698 4.340 -0.001 0.000 0.282 103 L C 1.795 178.566 176.870 -0.164 0.000 1.132 103 L CA -0.511 54.275 54.840 -0.090 0.000 0.923 103 L CB 0.335 42.305 42.059 -0.149 0.000 1.278 103 L HN 0.526 nan 8.230 nan 0.000 0.436 104 R N 1.052 121.400 120.500 -0.254 0.000 2.096 104 R HA -0.151 4.189 4.340 -0.001 0.000 0.235 104 R C 1.447 177.578 176.300 -0.281 0.000 1.127 104 R CA 1.613 57.485 56.100 -0.380 0.000 0.968 104 R CB 0.041 29.883 30.300 -0.763 0.000 0.861 104 R HN 0.533 nan 8.270 nan 0.000 0.440 105 D N -0.623 119.652 120.400 -0.209 0.000 2.084 105 D HA -0.119 4.520 4.640 -0.001 0.000 0.196 105 D C 1.955 178.166 176.300 -0.148 0.000 0.985 105 D CA 1.562 55.469 54.000 -0.155 0.000 0.826 105 D CB -0.415 40.318 40.800 -0.112 0.000 0.978 105 D HN 0.051 nan 8.370 nan 0.000 0.456 106 V N 1.213 121.044 119.914 -0.139 0.000 2.250 106 V HA -0.320 3.799 4.120 -0.001 0.000 0.253 106 V C 2.619 178.613 176.094 -0.167 0.000 1.065 106 V CA 2.199 64.425 62.300 -0.124 0.000 1.039 106 V CB -0.716 31.048 31.823 -0.098 0.000 0.647 106 V HN 0.276 nan 8.190 nan 0.000 0.446 107 Q N -0.638 119.014 119.800 -0.247 0.000 2.124 107 Q HA -0.261 4.078 4.340 -0.001 0.000 0.202 107 Q C 1.991 177.773 176.000 -0.362 0.000 0.977 107 Q CA 1.917 57.476 55.803 -0.406 0.000 0.850 107 Q CB -0.163 28.240 28.738 -0.559 0.000 0.901 107 Q HN 0.660 nan 8.270 nan 0.000 0.429 108 D N 0.448 120.690 120.400 -0.264 0.000 2.092 108 D HA -0.201 4.438 4.640 -0.001 0.000 0.193 108 D C 2.022 178.235 176.300 -0.146 0.000 0.994 108 D CA 1.525 55.408 54.000 -0.194 0.000 0.828 108 D CB -0.182 40.524 40.800 -0.156 0.000 0.963 108 D HN 0.453 nan 8.370 nan 0.000 0.450 109 Q N -0.025 119.696 119.800 -0.131 0.000 2.050 109 Q HA -0.077 4.263 4.340 -0.001 0.000 0.202 109 Q C 2.643 178.580 176.000 -0.106 0.000 0.980 109 Q CA 0.704 56.443 55.803 -0.108 0.000 0.840 109 Q CB -0.167 28.515 28.738 -0.094 0.000 0.898 109 Q HN 0.323 nan 8.270 nan 0.000 0.424 110 L N 0.824 121.992 121.223 -0.092 0.000 2.046 110 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 110 L C 2.341 179.234 176.870 0.039 0.000 1.077 110 L CA 1.357 56.195 54.840 -0.003 0.000 0.747 110 L CB -0.324 41.757 42.059 0.037 0.000 0.896 110 L HN 0.157 nan 8.230 nan 0.000 0.432 111 K N -0.251 120.133 120.400 -0.028 0.000 2.147 111 K HA -0.224 4.096 4.320 -0.001 0.000 0.205 111 K C 2.006 178.627 176.600 0.035 0.000 1.049 111 K CA 1.265 57.597 56.287 0.076 0.000 0.936 111 K CB -0.111 32.383 32.500 -0.010 0.000 0.722 111 K HN 0.307 nan 8.250 nan 0.000 0.446 112 E N 1.470 121.649 120.200 -0.035 0.000 2.106 112 E HA -0.154 4.196 4.350 -0.001 0.000 0.192 112 E C 1.246 177.812 176.600 -0.055 0.000 0.984 112 E CA 1.068 57.442 56.400 -0.043 0.000 0.806 112 E CB 0.246 29.908 29.700 -0.063 0.000 0.750 112 E HN 0.156 nan 8.360 nan 0.000 0.458 113 K N -0.781 119.549 120.400 -0.118 0.000 2.444 113 K HA 0.061 4.381 4.320 -0.001 0.000 0.193 113 K C 0.809 177.392 176.600 -0.028 0.000 1.024 113 K CA 0.446 56.607 56.287 -0.210 0.000 1.077 113 K CB 0.483 32.588 32.500 -0.658 0.000 0.833 113 K HN 0.281 nan 8.250 nan 0.000 0.517 114 G N 2.168 111.016 108.800 0.080 0.000 2.225 114 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.267 114 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.267 114 G C -0.295 174.775 174.900 0.283 0.000 1.024 114 G CA 0.287 45.487 45.100 0.167 0.000 0.784 114 G HN 0.524 nan 8.290 nan 0.000 0.507 115 H N 0.545 119.683 119.070 0.112 0.000 2.508 115 H HA 0.367 4.922 4.556 -0.002 0.000 0.358 115 H C -1.814 173.622 175.328 0.180 0.000 1.212 115 H CA -1.472 54.641 56.048 0.107 0.000 1.356 115 H CB 1.336 31.148 29.762 0.083 0.000 1.525 115 H HN 0.189 nan 8.280 nan 0.000 0.578 116 P HA -0.073 nan 4.420 nan 0.000 0.276 116 P C -0.118 177.397 177.300 0.358 0.000 1.244 116 P CA -0.300 62.909 63.100 0.181 0.000 0.801 116 P CB 1.034 32.773 31.700 0.065 0.000 1.006 117 W N 0.453 121.742 121.300 -0.018 0.000 3.047 117 W HA 0.063 4.722 4.660 -0.001 0.000 0.250 117 W C 1.764 178.266 176.519 -0.029 0.000 1.314 117 W CA 0.284 57.595 57.345 -0.057 0.000 1.540 117 W CB -1.252 28.106 29.460 -0.169 0.000 1.127 117 W HN 0.464 nan 8.180 nan 0.000 0.679 118 E N 0.286 120.614 120.200 0.213 0.000 2.097 118 E HA -0.219 4.131 4.350 -0.001 0.000 0.196 118 E C 2.050 178.738 176.600 0.147 0.000 1.000 118 E CA 1.604 58.093 56.400 0.149 0.000 0.804 118 E CB -0.253 29.506 29.700 0.099 0.000 0.740 118 E HN 0.142 nan 8.360 nan 0.000 0.454 119 R N -0.437 120.144 120.500 0.134 0.000 2.139 119 R HA -0.124 4.215 4.340 -0.001 0.000 0.243 119 R C 1.936 178.342 176.300 0.178 0.000 1.145 119 R CA 1.343 57.521 56.100 0.130 0.000 0.976 119 R CB -0.157 30.193 30.300 0.083 0.000 0.866 119 R HN 0.178 nan 8.270 nan 0.000 0.449 120 A N -0.539 122.364 122.820 0.139 0.000 2.169 120 A HA 0.067 4.386 4.320 -0.001 0.000 0.210 120 A C 1.466 179.203 177.584 0.254 0.000 1.168 120 A CA 0.524 52.638 52.037 0.128 0.000 0.813 120 A CB 0.407 19.363 19.000 -0.073 0.000 0.861 120 A HN -0.011 nan 8.150 nan 0.000 0.481 121 K N -1.028 119.477 120.400 0.175 0.000 2.474 121 K HA 0.259 4.578 4.320 -0.001 0.000 0.204 121 K C 0.670 177.212 176.600 -0.097 0.000 1.220 121 K CA 0.575 56.899 56.287 0.062 0.000 0.966 121 K CB 0.702 33.264 32.500 0.104 0.000 1.049 121 K HN 0.269 nan 8.250 nan 0.000 0.554 122 S N 1.267 116.950 115.700 -0.029 0.000 2.629 122 S HA 0.194 4.663 4.470 -0.001 0.000 0.236 122 S C 0.245 174.791 174.600 -0.089 0.000 1.010 122 S CA -0.649 57.507 58.200 -0.074 0.000 0.981 122 S CB -0.109 63.106 63.200 0.025 0.000 0.919 122 S HN 0.244 nan 8.310 nan 0.000 0.514 123 F N 1.697 121.669 119.950 0.035 0.000 2.535 123 F HA 0.379 4.906 4.527 -0.000 0.000 0.332 123 F C 0.118 175.934 175.800 0.026 0.000 1.208 123 F CA -1.348 56.668 58.000 0.027 0.000 1.330 123 F CB -0.183 38.830 39.000 0.021 0.000 1.167 123 F HN -0.121 nan 8.300 nan 0.000 0.597 124 D N 1.066 121.600 120.400 0.222 0.000 2.583 124 D HA 0.267 4.906 4.640 -0.001 0.000 0.232 124 D C 1.264 177.670 176.300 0.177 0.000 1.128 124 D CA 1.698 55.783 54.000 0.142 0.000 0.859 124 D CB 0.481 41.363 40.800 0.137 0.000 1.169 124 D HN 1.040 nan 8.370 nan 0.000 0.481 125 G N 1.797 110.624 108.800 0.045 0.000 2.184 125 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.264 125 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.264 125 G C 1.146 176.003 174.900 -0.071 0.000 0.975 125 G CA 0.682 45.809 45.100 0.044 0.000 0.642 125 G HN 0.745 nan 8.290 nan 0.000 0.536 126 A N -1.170 121.433 122.820 -0.363 0.000 2.172 126 A HA 0.305 4.625 4.320 -0.001 0.000 0.216 126 A C 1.636 178.997 177.584 -0.371 0.000 1.154 126 A CA 1.799 53.382 52.037 -0.757 0.000 0.701 126 A CB -0.131 17.960 19.000 -1.515 0.000 0.789 126 A HN 1.417 nan 8.150 nan 0.000 0.465 127 C N 1.009 120.163 119.300 -0.244 0.000 3.335 127 C HA 0.476 4.935 4.460 -0.001 0.000 0.217 127 C C -2.920 171.983 174.990 -0.145 0.000 1.330 127 C CA -2.524 56.397 59.018 -0.162 0.000 1.470 127 C CB -0.414 27.266 27.740 -0.100 0.000 1.806 127 C HN 0.211 nan 8.230 nan 0.000 0.468 128 P HA 0.284 nan 4.420 nan 0.000 0.264 128 P C -0.831 176.440 177.300 -0.047 0.000 1.193 128 P CA 0.739 63.677 63.100 -0.270 0.000 0.763 128 P CB 0.455 31.692 31.700 -0.772 0.000 0.810 129 L N 2.109 123.369 121.223 0.062 0.000 2.431 129 L HA 0.446 4.786 4.340 -0.001 0.000 0.266 129 L C 0.950 177.850 176.870 0.050 0.000 0.978 129 L CA -0.693 54.186 54.840 0.065 0.000 0.822 129 L CB 2.369 44.459 42.059 0.051 0.000 1.310 129 L HN 0.320 nan 8.230 nan 0.000 0.409 130 T N -1.633 112.845 114.554 -0.126 0.000 2.770 130 T HA 0.307 4.656 4.350 -0.001 0.000 0.281 130 T C 0.098 174.620 174.700 -0.298 0.000 0.981 130 T CA -0.733 61.236 62.100 -0.218 0.000 0.955 130 T CB 0.787 69.421 68.868 -0.390 0.000 1.060 130 T HN 0.663 nan 8.240 nan 0.000 0.531 131 E N -0.242 119.843 120.200 -0.191 0.000 2.392 131 E HA 0.363 4.713 4.350 -0.001 0.000 0.259 131 E C -1.133 175.302 176.600 -0.275 0.000 1.108 131 E CA -0.718 55.623 56.400 -0.098 0.000 0.916 131 E CB 0.149 29.845 29.700 -0.007 0.000 0.989 131 E HN 0.522 nan 8.360 nan 0.000 0.432 132 F N 0.278 120.213 119.950 -0.025 0.000 2.440 132 F HA 0.434 4.960 4.527 -0.001 0.000 0.328 132 F C -0.092 175.698 175.800 -0.018 0.000 1.070 132 F CA -0.919 57.061 58.000 -0.032 0.000 1.011 132 F CB 1.843 40.805 39.000 -0.064 0.000 1.226 132 F HN 0.374 nan 8.300 nan 0.000 0.491 133 V N -0.235 119.773 119.914 0.157 0.000 2.638 133 V HA 0.866 4.985 4.120 -0.001 0.000 0.306 133 V C -0.345 175.805 176.094 0.093 0.000 1.052 133 V CA -1.485 60.870 62.300 0.090 0.000 0.885 133 V CB 0.814 32.656 31.823 0.032 0.000 0.999 133 V HN 0.986 nan 8.190 nan 0.000 0.424 134 A N 3.847 126.713 122.820 0.077 0.000 2.477 134 A HA 0.662 4.981 4.320 -0.001 0.000 0.246 134 A C 0.235 177.841 177.584 0.035 0.000 1.078 134 A CA 0.257 52.334 52.037 0.068 0.000 0.770 134 A CB 0.502 19.540 19.000 0.064 0.000 1.011 134 A HN 2.229 nan 8.150 nan 0.000 0.494 135 V N 1.242 121.170 119.914 0.024 0.000 2.380 135 V HA 0.477 4.596 4.120 -0.001 0.000 0.286 135 V C -0.382 175.682 176.094 -0.050 0.000 1.015 135 V CA -0.950 61.324 62.300 -0.045 0.000 0.834 135 V CB 1.236 32.984 31.823 -0.125 0.000 1.009 135 V HN 0.799 nan 8.190 nan 0.000 0.428 136 N N 5.606 124.284 118.700 -0.037 0.000 2.663 136 N HA 0.322 5.061 4.740 -0.001 0.000 0.250 136 N C -0.409 175.060 175.510 -0.068 0.000 1.129 136 N CA -0.176 52.861 53.050 -0.021 0.000 0.995 136 N CB 0.066 38.552 38.487 -0.002 0.000 1.324 136 N HN 0.875 nan 8.380 nan 0.000 0.512 137 L N 1.923 123.071 121.223 -0.125 0.000 2.426 137 L HA 0.210 4.550 4.340 -0.001 0.000 0.271 137 L C 1.513 178.315 176.870 -0.112 0.000 1.169 137 L CA -0.476 54.236 54.840 -0.214 0.000 0.836 137 L CB 0.898 42.660 42.059 -0.495 0.000 1.112 137 L HN 0.519 nan 8.230 nan 0.000 0.465 138 A N 2.414 125.173 122.820 -0.101 0.000 1.968 138 A HA 0.001 4.320 4.320 -0.001 0.000 0.217 138 A C 0.905 178.472 177.584 -0.028 0.000 1.169 138 A CA 1.260 53.267 52.037 -0.050 0.000 0.638 138 A CB -0.093 18.881 19.000 -0.043 0.000 0.812 138 A HN 0.745 nan 8.150 nan 0.000 0.446 139 S N -2.445 113.230 115.700 -0.041 0.000 2.607 139 S HA 0.426 4.896 4.470 -0.001 0.000 0.273 139 S C 0.047 174.665 174.600 0.031 0.000 1.148 139 S CA -0.184 58.020 58.200 0.008 0.000 0.833 139 S CB 0.982 64.192 63.200 0.017 0.000 1.130 139 S HN 0.248 nan 8.310 nan 0.000 0.470 140 E N 0.478 120.759 120.200 0.135 0.000 2.219 140 E HA -0.188 4.161 4.350 -0.001 0.000 0.198 140 E C 0.575 177.330 176.600 0.258 0.000 0.998 140 E CA 1.298 57.881 56.400 0.305 0.000 0.818 140 E CB -0.216 29.634 29.700 0.250 0.000 0.741 140 E HN 0.621 nan 8.360 nan 0.000 0.477 141 D N 0.646 121.118 120.400 0.121 0.000 2.271 141 D HA -0.150 4.490 4.640 -0.001 0.000 0.207 141 D C 1.588 177.914 176.300 0.043 0.000 0.983 141 D CA 0.751 54.800 54.000 0.081 0.000 0.878 141 D CB 0.023 40.848 40.800 0.042 0.000 0.920 141 D HN 0.106 nan 8.370 nan 0.000 0.479 142 E N -1.006 119.168 120.200 -0.042 0.000 2.347 142 E HA -0.109 4.241 4.350 -0.001 0.000 0.196 142 E C 1.860 178.347 176.600 -0.189 0.000 1.008 142 E CA 0.194 56.500 56.400 -0.157 0.000 0.852 142 E CB -0.393 29.148 29.700 -0.264 0.000 0.783 142 E HN 0.570 nan 8.360 nan 0.000 0.505 143 W N 1.029 122.340 121.300 0.019 0.000 2.421 143 W HA -0.139 4.521 4.660 -0.001 0.000 0.270 143 W C 1.595 178.129 176.519 0.024 0.000 1.233 143 W CA 0.291 57.649 57.345 0.023 0.000 1.226 143 W CB 0.083 29.556 29.460 0.022 0.000 1.121 143 W HN 0.041 nan 8.180 nan 0.000 0.579 144 Q N -0.206 119.710 119.800 0.193 0.000 2.280 144 Q HA 0.211 4.550 4.340 -0.001 0.000 0.202 144 Q C 1.161 177.209 176.000 0.080 0.000 0.903 144 Q CA 0.397 56.274 55.803 0.124 0.000 0.948 144 Q CB 0.270 29.064 28.738 0.094 0.000 1.058 144 Q HN 0.157 nan 8.270 nan 0.000 0.493 145 A N -0.259 122.593 122.820 0.053 0.000 2.606 145 A HA 0.339 4.658 4.320 -0.001 0.000 0.290 145 A C -0.101 177.495 177.584 0.020 0.000 1.174 145 A CA -0.355 51.695 52.037 0.021 0.000 0.958 145 A CB 0.237 19.228 19.000 -0.016 0.000 1.194 145 A HN 0.234 nan 8.150 nan 0.000 0.526 146 I N 0.887 121.490 120.570 0.055 0.000 2.331 146 I HA 0.502 4.671 4.170 -0.001 0.000 0.292 146 I C 0.773 176.932 176.117 0.070 0.000 0.998 146 I CA -0.354 60.979 61.300 0.056 0.000 1.267 146 I CB 1.730 39.789 38.000 0.098 0.000 1.386 146 I HN 0.232 nan 8.210 nan 0.000 0.476 147 G N 6.549 115.374 108.800 0.042 0.000 2.454 147 G HA2 0.842 4.801 3.960 -0.001 0.000 0.329 147 G HA3 0.842 4.801 3.960 -0.001 0.000 0.329 147 G C -1.063 173.845 174.900 0.014 0.000 1.177 147 G CA -0.633 44.490 45.100 0.039 0.000 0.951 147 G HN 0.659 nan 8.290 nan 0.000 0.485 148 L N -0.974 120.245 121.223 -0.006 0.000 2.465 148 L HA 0.992 5.332 4.340 -0.001 0.000 0.257 148 L C -0.479 176.345 176.870 -0.077 0.000 0.988 148 L CA -0.927 53.885 54.840 -0.046 0.000 0.827 148 L CB 2.382 44.410 42.059 -0.051 0.000 1.397 148 L HN 0.760 nan 8.230 nan 0.000 0.410 149 T N -0.060 114.435 114.554 -0.099 0.000 2.894 149 T HA 0.749 5.099 4.350 -0.001 0.000 0.309 149 T C -1.384 173.217 174.700 -0.165 0.000 1.208 149 T CA -0.688 61.319 62.100 -0.155 0.000 1.016 149 T CB 2.020 70.836 68.868 -0.086 0.000 1.192 149 T HN 0.862 nan 8.240 nan 0.000 0.491 150 L N 0.649 121.722 121.223 -0.251 0.000 2.370 150 L HA 0.828 5.168 4.340 -0.001 0.000 0.266 150 L C -1.005 175.722 176.870 -0.238 0.000 1.002 150 L CA -0.364 54.357 54.840 -0.198 0.000 0.818 150 L CB 2.046 43.992 42.059 -0.188 0.000 1.325 150 L HN 0.936 nan 8.230 nan 0.000 0.418 151 E N 3.185 123.308 120.200 -0.130 0.000 2.293 151 E HA 0.491 4.840 4.350 -0.001 0.000 0.270 151 E C -1.580 174.974 176.600 -0.077 0.000 0.879 151 E CA -0.939 55.413 56.400 -0.080 0.000 0.756 151 E CB 2.404 32.105 29.700 0.002 0.000 1.208 151 E HN 0.371 nan 8.360 nan 0.000 0.428 152 K N 2.396 122.756 120.400 -0.065 0.000 2.541 152 K HA 0.230 4.549 4.320 -0.001 0.000 0.250 152 K C -0.639 175.945 176.600 -0.026 0.000 0.950 152 K CA -0.486 55.756 56.287 -0.074 0.000 0.805 152 K CB 0.733 33.148 32.500 -0.140 0.000 1.166 152 K HN 0.499 nan 8.250 nan 0.000 0.430 153 N N 2.546 121.233 118.700 -0.021 0.000 2.678 153 N HA -0.226 4.513 4.740 -0.001 0.000 0.249 153 N C 0.453 175.965 175.510 0.004 0.000 1.119 153 N CA 1.794 54.839 53.050 -0.009 0.000 0.718 153 N CB -0.986 37.496 38.487 -0.008 0.000 1.060 153 N HN 1.102 nan 8.380 nan 0.000 0.552 154 G N -1.101 107.705 108.800 0.010 0.000 2.157 154 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.239 154 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.239 154 G C -0.183 174.740 174.900 0.039 0.000 0.982 154 G CA 0.723 45.836 45.100 0.021 0.000 0.650 154 G HN 0.841 nan 8.290 nan 0.000 0.527 155 Q N -0.284 119.545 119.800 0.047 0.000 2.306 155 Q HA 0.728 5.067 4.340 -0.001 0.000 0.265 155 Q C 0.025 176.109 176.000 0.140 0.000 1.022 155 Q CA -1.380 54.474 55.803 0.086 0.000 0.853 155 Q CB 1.428 30.209 28.738 0.071 0.000 1.327 155 Q HN 0.781 nan 8.270 nan 0.000 0.449 156 F N 2.901 122.843 119.950 -0.014 0.000 2.495 156 F HA 0.120 4.647 4.527 -0.001 0.000 0.365 156 F C 0.330 176.123 175.800 -0.013 0.000 1.090 156 F CA -0.064 57.926 58.000 -0.016 0.000 1.235 156 F CB 0.950 39.943 39.000 -0.011 0.000 1.119 156 F HN 0.665 nan 8.300 nan 0.000 0.562 157 Q N 3.914 123.527 119.800 -0.312 0.000 2.511 157 Q HA 0.192 4.531 4.340 -0.001 0.000 0.236 157 Q C -0.527 175.236 176.000 -0.396 0.000 0.893 157 Q CA 0.672 56.335 55.803 -0.233 0.000 0.947 157 Q CB 0.752 29.371 28.738 -0.198 0.000 1.110 157 Q HN 0.763 nan 8.270 nan 0.000 0.591 158 Q N -0.123 119.270 119.800 -0.678 0.000 2.377 158 Q HA 0.562 4.901 4.340 -0.001 0.000 0.279 158 Q C -1.368 174.241 176.000 -0.651 0.000 1.049 158 Q CA -0.410 55.079 55.803 -0.523 0.000 0.825 158 Q CB 2.955 31.540 28.738 -0.255 0.000 1.401 158 Q HN -0.042 nan 8.270 nan 0.000 0.404 159 Q N 0.134 119.701 119.800 -0.388 0.000 2.386 159 Q HA 0.729 5.068 4.340 -0.001 0.000 0.274 159 Q C -1.674 174.253 176.000 -0.122 0.000 1.011 159 Q CA -0.471 55.209 55.803 -0.206 0.000 0.867 159 Q CB 2.239 30.989 28.738 0.020 0.000 1.409 159 Q HN 0.841 nan 8.270 nan 0.000 0.395 160 G N 0.664 109.406 108.800 -0.097 0.000 2.606 160 G HA2 0.586 4.545 3.960 -0.001 0.000 0.300 160 G HA3 0.586 4.545 3.960 -0.001 0.000 0.300 160 G C -1.807 173.129 174.900 0.060 0.000 1.360 160 G CA -0.131 44.936 45.100 -0.054 0.000 0.783 160 G HN 0.537 nan 8.290 nan 0.000 0.484 161 S N -1.442 114.368 115.700 0.184 0.000 2.541 161 S HA 0.514 4.983 4.470 -0.001 0.000 0.280 161 S C 1.396 176.156 174.600 0.266 0.000 1.112 161 S CA 0.638 58.949 58.200 0.184 0.000 0.925 161 S CB 1.633 64.911 63.200 0.130 0.000 1.067 161 S HN 1.819 nan 8.310 nan 0.000 0.479 162 S N 3.471 119.294 115.700 0.204 0.000 2.493 162 S HA -0.057 4.412 4.470 -0.001 0.000 0.243 162 S C 1.814 176.469 174.600 0.092 0.000 0.991 162 S CA 0.983 59.279 58.200 0.160 0.000 0.957 162 S CB -0.630 62.669 63.200 0.166 0.000 0.756 162 S HN 1.063 nan 8.310 nan 0.000 0.521 163 A N 1.166 124.044 122.820 0.096 0.000 2.015 163 A HA 0.069 4.388 4.320 -0.001 0.000 0.219 163 A C 1.257 178.862 177.584 0.035 0.000 1.163 163 A CA 0.655 52.730 52.037 0.062 0.000 0.646 163 A CB -0.281 18.758 19.000 0.064 0.000 0.806 163 A HN 0.740 nan 8.150 nan 0.000 0.448 167 F N 2.725 122.618 119.950 -0.096 0.000 2.403 167 F HA 0.564 5.090 4.527 -0.001 0.000 0.355 167 F C -2.371 173.382 175.800 -0.079 0.000 1.119 167 F CA -2.260 55.693 58.000 -0.078 0.000 1.007 167 F CB 0.611 39.569 39.000 -0.070 0.000 1.194 167 F HN -0.268 nan 8.300 nan 0.000 0.443 168 P HA 0.232 nan 4.420 nan 0.000 0.274 168 P C 1.173 178.487 177.300 0.023 0.000 1.237 168 P CA -0.305 62.813 63.100 0.029 0.000 0.793 168 P CB 1.208 32.923 31.700 0.026 0.000 0.977 169 I N 0.334 120.907 120.570 0.006 0.000 2.113 169 I HA -0.324 3.845 4.170 -0.001 0.000 0.242 169 I C 2.161 178.179 176.117 -0.165 0.000 1.057 169 I CA 1.832 63.093 61.300 -0.065 0.000 1.314 169 I CB -0.481 37.491 38.000 -0.047 0.000 1.022 169 I HN 0.348 nan 8.210 nan 0.000 0.408 170 L N -0.245 120.842 121.223 -0.226 0.000 2.044 170 L HA -0.105 4.234 4.340 -0.001 0.000 0.205 170 L C -0.220 176.577 176.870 -0.121 0.000 1.075 170 L CA 1.357 56.040 54.840 -0.263 0.000 0.747 170 L CB -2.089 39.790 42.059 -0.301 0.000 0.903 170 L HN 0.185 nan 8.230 nan 0.000 0.435 171 P HA -0.192 nan 4.420 nan 0.000 0.215 171 P C 1.827 179.142 177.300 0.025 0.000 1.153 171 P CA 1.147 64.246 63.100 -0.001 0.000 0.853 171 P CB 0.031 31.749 31.700 0.031 0.000 0.788 172 L N -0.721 120.521 121.223 0.031 0.000 2.012 172 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 172 L C 2.231 179.110 176.870 0.016 0.000 1.073 172 L CA 1.908 56.769 54.840 0.034 0.000 0.748 172 L CB -1.109 40.981 42.059 0.051 0.000 0.891 172 L HN -0.147 nan 8.230 nan 0.000 0.431 173 I N -0.563 119.987 120.570 -0.033 0.000 2.252 173 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 173 I C 2.627 178.720 176.117 -0.040 0.000 1.102 173 I CA 1.031 62.301 61.300 -0.051 0.000 1.385 173 I CB -0.634 37.304 38.000 -0.103 0.000 1.064 173 I HN 0.389 nan 8.210 nan 0.000 0.414 174 A N 0.035 122.832 122.820 -0.038 0.000 1.892 174 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 174 A C 1.502 179.085 177.584 -0.002 0.000 1.188 174 A CA 1.493 53.514 52.037 -0.026 0.000 0.631 174 A CB -0.999 17.989 19.000 -0.020 0.000 0.822 174 A HN 0.525 nan 8.150 nan 0.000 0.447 178 E N 1.423 121.457 120.200 -0.278 0.000 2.285 178 E HA 0.090 4.439 4.350 -0.001 0.000 0.194 178 E C 1.189 177.414 176.600 -0.625 0.000 0.997 178 E CA 0.948 57.103 56.400 -0.409 0.000 0.845 178 E CB -0.178 29.233 29.700 -0.481 0.000 0.782 178 E HN 0.741 nan 8.360 nan 0.000 0.491 179 H N -1.473 117.258 119.070 -0.565 0.000 2.460 179 H HA 0.166 4.721 4.556 -0.001 0.000 0.297 179 H C 0.117 174.957 175.328 -0.813 0.000 1.023 179 H CA 0.379 55.934 56.048 -0.822 0.000 1.321 179 H CB 0.546 29.531 29.762 -1.295 0.000 1.455 179 H HN -0.000 nan 8.280 nan 0.000 0.539 180 F N 1.078 121.021 119.950 -0.011 0.000 2.499 180 F HA 0.317 4.844 4.527 -0.001 0.000 0.333 180 F C 0.411 176.179 175.800 -0.054 0.000 1.138 180 F CA -0.890 57.089 58.000 -0.036 0.000 0.945 180 F CB 1.577 40.551 39.000 -0.044 0.000 1.181 180 F HN -0.239 nan 8.300 nan 0.000 0.435 181 S N 3.565 119.318 115.700 0.088 0.000 2.558 181 S HA 0.291 4.760 4.470 -0.001 0.000 0.291 181 S C -0.156 174.471 174.600 0.046 0.000 1.306 181 S CA -0.221 57.999 58.200 0.033 0.000 1.056 181 S CB 0.258 63.467 63.200 0.015 0.000 0.836 181 S HN 0.403 nan 8.310 nan 0.000 0.504 182 L N 3.170 124.402 121.223 0.016 0.000 2.329 182 L HA 0.520 4.859 4.340 -0.001 0.000 0.279 182 L C -0.301 176.566 176.870 -0.006 0.000 1.014 182 L CA -0.884 53.959 54.840 0.005 0.000 0.814 182 L CB 1.477 43.530 42.059 -0.010 0.000 1.257 182 L HN 0.483 nan 8.230 nan 0.000 0.424 183 Q N 2.771 122.566 119.800 -0.008 0.000 2.301 183 Q HA 0.464 4.803 4.340 -0.001 0.000 0.267 183 Q C -2.473 173.528 176.000 0.000 0.000 1.035 183 Q CA -1.833 53.968 55.803 -0.002 0.000 0.856 183 Q CB 1.379 30.118 28.738 0.001 0.000 1.337 183 Q HN 0.265 nan 8.270 nan 0.000 0.450 184 P HA -0.011 nan 4.420 nan 0.000 0.261 184 P C 0.388 177.741 177.300 0.088 0.000 1.173 184 P CA 1.573 64.717 63.100 0.073 0.000 0.760 184 P CB 0.370 32.126 31.700 0.093 0.000 0.783 185 G N 1.924 110.764 108.800 0.066 0.000 2.213 185 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.236 185 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.236 185 G C 0.030 174.881 174.900 -0.080 0.000 0.991 185 G CA -0.324 44.789 45.100 0.022 0.000 0.629 185 G HN 0.488 nan 8.290 nan 0.000 0.517 186 D N 0.224 120.574 120.400 -0.083 0.000 2.362 186 D HA 0.540 5.180 4.640 -0.001 0.000 0.242 186 D C 0.432 176.645 176.300 -0.145 0.000 1.132 186 D CA 0.153 54.098 54.000 -0.091 0.000 0.907 186 D CB 1.832 42.593 40.800 -0.065 0.000 1.195 186 D HN 0.220 nan 8.370 nan 0.000 0.429 187 V N 2.440 122.292 119.914 -0.104 0.000 2.680 187 V HA 0.378 4.497 4.120 -0.001 0.000 0.309 187 V C -0.228 175.839 176.094 -0.044 0.000 1.052 187 V CA -0.873 61.379 62.300 -0.081 0.000 0.908 187 V CB 2.060 33.888 31.823 0.008 0.000 1.001 187 V HN 0.326 nan 8.190 nan 0.000 0.431 188 I N 4.899 125.459 120.570 -0.016 0.000 2.378 188 I HA 0.463 4.632 4.170 -0.001 0.000 0.291 188 I C -0.299 175.824 176.117 0.010 0.000 0.992 188 I CA -0.499 60.787 61.300 -0.024 0.000 1.154 188 I CB 1.541 39.524 38.000 -0.030 0.000 1.315 188 I HN 0.371 nan 8.210 nan 0.000 0.448 189 L N 5.654 126.859 121.223 -0.031 0.000 2.289 189 L HA 0.387 4.726 4.340 -0.001 0.000 0.285 189 L C 1.155 178.032 176.870 0.012 0.000 1.049 189 L CA -0.331 54.510 54.840 0.001 0.000 0.804 189 L CB 1.503 43.550 42.059 -0.020 0.000 1.195 189 L HN 0.684 nan 8.230 nan 0.000 0.428 190 T N -1.748 112.850 114.554 0.075 0.000 3.105 190 T HA 0.466 4.815 4.350 -0.001 0.000 0.253 190 T C 0.631 175.430 174.700 0.165 0.000 1.047 190 T CA 0.030 62.187 62.100 0.095 0.000 0.944 190 T CB 0.265 69.196 68.868 0.105 0.000 1.016 190 T HN 0.951 nan 8.240 nan 0.000 0.544 191 G N 0.136 109.058 108.800 0.203 0.000 2.576 191 G HA2 0.175 4.134 3.960 -0.001 0.000 0.686 191 G HA3 0.175 4.134 3.960 -0.001 0.000 0.686 191 G C -0.687 174.410 174.900 0.328 0.000 1.242 191 G CA -0.559 44.723 45.100 0.303 0.000 0.819 191 G HN 0.403 nan 8.290 nan 0.000 0.655 192 T N 2.816 117.460 114.554 0.150 0.000 2.867 192 T HA 0.817 5.167 4.350 -0.001 0.000 0.282 192 T C -1.908 172.561 174.700 -0.385 0.000 1.000 192 T CA -1.111 60.888 62.100 -0.168 0.000 1.042 192 T CB 1.814 70.527 68.868 -0.259 0.000 0.973 192 T HN 0.554 nan 8.240 nan 0.000 0.465 193 P HA 0.484 nan 4.420 nan 0.000 0.310 193 P C -0.885 176.277 177.300 -0.230 0.000 1.309 193 P CA -0.588 62.142 63.100 -0.615 0.000 0.769 193 P CB 0.359 31.548 31.700 -0.853 0.000 1.327 194 A N -1.296 121.501 122.820 -0.039 0.000 2.475 194 A HA 0.406 4.725 4.320 -0.001 0.000 0.239 194 A C 1.214 178.803 177.584 0.009 0.000 1.087 194 A CA 1.035 53.115 52.037 0.071 0.000 0.779 194 A CB -1.708 17.354 19.000 0.104 0.000 1.036 194 A HN 0.919 nan 8.150 nan 0.000 0.506 195 G N -1.109 107.727 108.800 0.059 0.000 2.159 195 G HA2 0.081 4.041 3.960 -0.001 0.000 0.170 195 G HA3 0.081 4.041 3.960 -0.001 0.000 0.170 195 G C 0.298 175.230 174.900 0.053 0.000 1.007 195 G CA 0.322 45.451 45.100 0.048 0.000 0.672 195 G HN 2.233 nan 8.290 nan 0.000 0.507 196 V N -0.652 119.258 119.914 -0.007 0.000 2.963 196 V HA 0.888 5.007 4.120 -0.001 0.000 0.306 196 V C 0.799 176.614 176.094 -0.466 0.000 1.077 196 V CA 0.786 62.953 62.300 -0.222 0.000 1.124 196 V CB 1.586 33.415 31.823 0.011 0.000 0.987 196 V HN 1.819 nan 8.190 nan 0.000 0.487 197 G N 2.655 110.811 108.800 -1.073 0.000 2.495 197 G HA2 0.604 4.564 3.960 -0.001 0.000 0.294 197 G HA3 0.604 4.564 3.960 -0.001 0.000 0.294 197 G C -3.539 170.777 174.900 -0.973 0.000 1.397 197 G CA -0.973 43.547 45.100 -0.968 0.000 0.790 197 G HN 0.663 nan 8.290 nan 0.000 0.486 198 P HA 0.502 nan 4.420 nan 0.000 0.271 198 P C -0.549 176.767 177.300 0.027 0.000 1.233 198 P CA -0.200 62.823 63.100 -0.129 0.000 0.789 198 P CB 0.695 32.380 31.700 -0.026 0.000 0.951 199 L N 0.988 122.257 121.223 0.076 0.000 2.422 199 L HA 0.503 4.842 4.340 -0.001 0.000 0.264 199 L C -0.028 176.869 176.870 0.046 0.000 0.984 199 L CA -0.641 54.256 54.840 0.096 0.000 0.819 199 L CB 2.180 44.337 42.059 0.162 0.000 1.330 199 L HN 0.281 nan 8.230 nan 0.000 0.410 200 E N 1.537 121.746 120.200 0.014 0.000 2.393 200 E HA 0.321 4.671 4.350 -0.001 0.000 0.273 200 E C -0.960 175.616 176.600 -0.039 0.000 0.918 200 E CA -0.937 55.458 56.400 -0.009 0.000 0.773 200 E CB 2.851 32.546 29.700 -0.008 0.000 1.275 200 E HN 0.162 nan 8.360 nan 0.000 0.451 201 V N 1.647 121.535 119.914 -0.044 0.000 2.717 201 V HA 0.037 4.156 4.120 -0.001 0.000 0.302 201 V C 1.502 177.558 176.094 -0.062 0.000 1.097 201 V CA 2.323 64.586 62.300 -0.061 0.000 1.262 201 V CB -0.473 31.324 31.823 -0.044 0.000 0.846 201 V HN 1.081 nan 8.190 nan 0.000 0.485 202 G N 3.850 112.598 108.800 -0.086 0.000 2.284 202 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.216 202 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.216 202 G C -0.018 174.835 174.900 -0.078 0.000 1.009 202 G CA -0.016 45.041 45.100 -0.072 0.000 0.625 202 G HN 0.673 nan 8.290 nan 0.000 0.501 203 D N 1.310 121.662 120.400 -0.080 0.000 2.472 203 D HA 0.471 5.110 4.640 -0.001 0.000 0.237 203 D C 0.186 176.427 176.300 -0.098 0.000 1.141 203 D CA 0.914 54.872 54.000 -0.071 0.000 0.875 203 D CB 1.198 41.966 40.800 -0.053 0.000 1.192 203 D HN 0.163 nan 8.370 nan 0.000 0.450 204 S N 1.290 116.952 115.700 -0.063 0.000 2.478 204 S HA 0.525 4.994 4.470 -0.001 0.000 0.312 204 S C -0.176 174.409 174.600 -0.024 0.000 1.094 204 S CA -0.691 57.479 58.200 -0.050 0.000 1.081 204 S CB 0.736 63.919 63.200 -0.029 0.000 1.007 204 S HN 0.213 nan 8.310 nan 0.000 0.475 205 L N 2.356 123.586 121.223 0.011 0.000 2.342 205 L HA 0.776 5.115 4.340 -0.001 0.000 0.271 205 L C -0.096 176.844 176.870 0.118 0.000 1.008 205 L CA -0.556 54.317 54.840 0.056 0.000 0.818 205 L CB 2.107 44.236 42.059 0.117 0.000 1.296 205 L HN 0.616 nan 8.230 nan 0.000 0.427 206 S N 1.531 117.285 115.700 0.089 0.000 2.548 206 S HA 0.890 5.359 4.470 -0.001 0.000 0.276 206 S C -1.325 173.296 174.600 0.034 0.000 1.129 206 S CA -0.321 57.929 58.200 0.082 0.000 0.931 206 S CB 1.852 65.073 63.200 0.036 0.000 1.068 206 S HN 0.785 nan 8.310 nan 0.000 0.480 207 A N 3.967 126.772 122.820 -0.024 0.000 2.498 207 A HA 0.896 5.215 4.320 -0.001 0.000 0.298 207 A C -1.225 176.263 177.584 -0.159 0.000 1.075 207 A CA -0.836 51.141 52.037 -0.100 0.000 0.714 207 A CB 1.554 20.472 19.000 -0.136 0.000 1.299 207 A HN 0.763 nan 8.150 nan 0.000 0.407 208 K N 0.401 120.723 120.400 -0.130 0.000 2.464 208 K HA 0.623 4.942 4.320 -0.001 0.000 0.253 208 K C -1.846 174.690 176.600 -0.107 0.000 0.933 208 K CA -0.707 55.513 56.287 -0.111 0.000 0.801 208 K CB 2.644 35.107 32.500 -0.061 0.000 1.271 208 K HN 0.502 nan 8.250 nan 0.000 0.430 209 L N 0.901 122.062 121.223 -0.103 0.000 2.341 209 L HA 0.523 4.862 4.340 -0.001 0.000 0.278 209 L C -1.161 175.677 176.870 -0.053 0.000 1.005 209 L CA 0.143 54.935 54.840 -0.080 0.000 0.818 209 L CB 2.053 44.051 42.059 -0.101 0.000 1.259 209 L HN 0.582 nan 8.230 nan 0.000 0.418 210 S N 4.379 120.060 115.700 -0.031 0.000 2.568 210 S HA 0.795 5.264 4.470 -0.001 0.000 0.293 210 S C -1.493 173.095 174.600 -0.020 0.000 1.089 210 S CA -0.532 57.654 58.200 -0.023 0.000 0.945 210 S CB 1.892 65.085 63.200 -0.011 0.000 1.077 210 S HN 0.622 nan 8.310 nan 0.000 0.485 211 L N 2.291 123.497 121.223 -0.029 0.000 2.381 211 L HA 0.531 4.870 4.340 -0.001 0.000 0.274 211 L C -0.055 176.793 176.870 -0.036 0.000 0.988 211 L CA 0.048 54.863 54.840 -0.042 0.000 0.824 211 L CB 0.795 42.813 42.059 -0.067 0.000 1.263 211 L HN 0.698 nan 8.230 nan 0.000 0.410 212 E N 3.956 124.137 120.200 -0.032 0.000 2.202 212 E HA -0.291 4.058 4.350 -0.001 0.000 0.214 212 E C -0.276 176.317 176.600 -0.011 0.000 1.303 212 E CA 1.187 57.575 56.400 -0.020 0.000 0.714 212 E CB -0.920 28.762 29.700 -0.029 0.000 1.130 212 E HN 0.893 nan 8.360 nan 0.000 0.356 213 D N -1.376 119.022 120.400 -0.004 0.000 3.059 213 D HA -0.182 4.457 4.640 -0.001 0.000 0.220 213 D C -0.128 176.168 176.300 -0.005 0.000 1.169 213 D CA 0.870 54.870 54.000 0.001 0.000 0.902 213 D CB -1.028 39.776 40.800 0.006 0.000 1.116 213 D HN 0.403 nan 8.370 nan 0.000 0.417 214 N N 0.448 119.140 118.700 -0.014 0.000 2.421 214 N HA 0.302 5.041 4.740 -0.001 0.000 0.285 214 N C 0.060 175.558 175.510 -0.020 0.000 1.027 214 N CA -0.375 52.666 53.050 -0.016 0.000 0.918 214 N CB 2.222 40.697 38.487 -0.021 0.000 1.152 214 N HN -0.158 nan 8.380 nan 0.000 0.485 215 V N 3.586 123.488 119.914 -0.019 0.000 2.455 215 V HA 0.093 4.212 4.120 -0.001 0.000 0.273 215 V C 1.583 177.657 176.094 -0.032 0.000 1.045 215 V CA -0.005 62.279 62.300 -0.026 0.000 0.976 215 V CB 0.496 32.305 31.823 -0.023 0.000 0.993 215 V HN 0.580 nan 8.190 nan 0.000 0.475 216 L N 4.945 126.143 121.223 -0.041 0.000 2.357 216 L HA 0.372 4.711 4.340 -0.001 0.000 0.211 216 L C 0.335 177.173 176.870 -0.054 0.000 1.075 216 L CA 0.698 55.513 54.840 -0.043 0.000 0.830 216 L CB 0.111 42.145 42.059 -0.043 0.000 0.996 216 L HN 0.382 nan 8.230 nan 0.000 0.467 217 L N -0.564 120.614 121.223 -0.074 0.000 2.445 217 L HA 0.487 4.826 4.340 -0.001 0.000 0.262 217 L C -1.117 175.683 176.870 -0.117 0.000 0.974 217 L CA -0.156 54.623 54.840 -0.101 0.000 0.822 217 L CB 2.792 44.767 42.059 -0.140 0.000 1.339 217 L HN -0.170 nan 8.230 nan 0.000 0.409 218 T N 1.289 115.773 114.554 -0.117 0.000 2.886 218 T HA 0.468 4.818 4.350 -0.001 0.000 0.292 218 T C -1.487 173.122 174.700 -0.152 0.000 1.012 218 T CA -0.347 61.681 62.100 -0.121 0.000 0.982 218 T CB 1.749 70.577 68.868 -0.067 0.000 1.018 218 T HN 0.580 nan 8.240 nan 0.000 0.451 219 C N 2.813 121.985 119.300 -0.212 0.000 2.783 219 C HA 0.743 5.202 4.460 -0.001 0.000 0.312 219 C C -1.637 173.354 174.990 0.001 0.000 1.182 219 C CA -0.615 58.296 59.018 -0.178 0.000 1.432 219 C CB 1.164 28.645 27.740 -0.431 0.000 1.933 219 C HN 0.924 nan 8.230 nan 0.000 0.473 220 D N 1.627 122.111 120.400 0.142 0.000 2.481 220 D HA 0.738 5.377 4.640 -0.001 0.000 0.244 220 D C -0.231 176.235 176.300 0.278 0.000 1.057 220 D CA 0.323 54.443 54.000 0.200 0.000 0.848 220 D CB 1.974 42.831 40.800 0.095 0.000 1.388 220 D HN 0.973 nan 8.370 nan 0.000 0.475 221 G N -0.196 108.753 108.800 0.248 0.000 2.753 221 G HA2 0.519 4.478 3.960 -0.001 0.000 0.297 221 G HA3 0.519 4.478 3.960 -0.001 0.000 0.297 221 G C -1.318 173.538 174.900 -0.074 0.000 1.430 221 G CA -0.523 44.661 45.100 0.140 0.000 1.040 221 G HN 0.322 nan 8.290 nan 0.000 0.530 222 V N 1.739 121.541 119.914 -0.188 0.000 2.472 222 V HA 0.352 4.471 4.120 -0.001 0.000 0.290 222 V C 0.540 176.308 176.094 -0.544 0.000 1.037 222 V CA -0.757 61.376 62.300 -0.279 0.000 0.908 222 V CB 1.731 33.465 31.823 -0.149 0.000 0.985 222 V HN 0.603 nan 8.190 nan 0.000 0.454 223 V N 6.773 126.345 119.914 -0.571 0.000 2.450 223 V HA 0.162 4.281 4.120 -0.001 0.000 0.281 223 V C 0.214 176.127 176.094 -0.302 0.000 1.019 223 V CA 0.504 62.456 62.300 -0.580 0.000 1.062 223 V CB -0.245 31.368 31.823 -0.351 0.000 0.979 223 V HN 0.764 nan 8.190 nan 0.000 0.477 224 I N 0.000 120.417 120.570 -0.256 0.000 2.984 224 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 224 I CA 0.000 61.226 61.300 -0.124 0.000 1.566 224 I CB 0.000 37.948 38.000 -0.087 0.000 1.214 224 I HN 0.000 nan 8.210 nan 0.000 0.494