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 3e6c_1_C DATA FIRST_RESID 9 DATA SEQUENCE DFCGAIIPDN FFPIEKLRNY TQMGLIRDFA KGSAVIMPGE EITSMIFLVE DATA SEQUENCE GKIKLDIIFE DGSEKLLYYA GGNSLIGKLY PTGNNIYATA MEPTRTCWFS DATA SEQUENCE EKSLRTVFRT DEDMIFEIFK NYLTKVAYYA RQVAEMNTYN PTIRILRLFY DATA SEQUENCE ELCSSQGKRV GDTYEITMPL SQKSIGEITG VHHVTVSRVL ASLKRENILD DATA SEQUENCE KKKNKIIVYN LGELKHLSEQ TSYYS 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.488 176.300 0.314 0.000 2.045 9 D CA 0.000 54.113 54.000 0.189 0.000 0.868 9 D CB 0.000 40.894 40.800 0.156 0.000 0.688 10 F N 1.447 121.495 119.950 0.164 0.000 2.881 10 F HA 0.336 4.860 4.527 -0.005 0.000 0.348 10 F C -1.323 174.624 175.800 0.245 0.000 1.240 10 F CA -0.777 57.318 58.000 0.159 0.000 1.130 10 F CB 0.979 40.048 39.000 0.115 0.000 1.417 10 F HN -0.070 nan 8.300 nan 0.000 0.585 11 C N 4.662 123.698 119.300 -0.440 0.000 2.503 11 C HA 0.778 5.236 4.460 -0.005 0.000 0.356 11 C C 0.752 175.512 174.990 -0.383 0.000 1.168 11 C CA -0.577 58.311 59.018 -0.217 0.000 1.655 11 C CB -1.158 26.461 27.740 -0.201 0.000 1.660 11 C HN 0.941 nan 8.230 nan 0.000 0.484 12 G N 0.717 109.332 108.800 -0.308 0.000 2.481 12 G HA2 0.835 4.792 3.960 -0.005 0.000 0.315 12 G HA3 0.835 4.792 3.960 -0.005 0.000 0.315 12 G C -1.292 173.732 174.900 0.206 0.000 1.231 12 G CA -0.403 44.654 45.100 -0.070 0.000 0.968 12 G HN 0.852 nan 8.290 nan 0.000 0.482 13 A N 1.003 123.971 122.820 0.246 0.000 2.491 13 A HA 0.590 4.907 4.320 -0.005 0.000 0.293 13 A C 0.336 178.084 177.584 0.273 0.000 1.047 13 A CA -0.555 51.621 52.037 0.233 0.000 0.735 13 A CB 0.806 19.982 19.000 0.293 0.000 1.281 13 A HN 0.557 nan 8.150 nan 0.000 0.398 14 I N 1.842 122.515 120.570 0.170 0.000 2.584 14 I HA 0.076 4.243 4.170 -0.005 0.000 0.255 14 I C 0.550 176.776 176.117 0.182 0.000 1.145 14 I CA 1.216 62.619 61.300 0.172 0.000 1.462 14 I CB 0.001 38.054 38.000 0.089 0.000 1.102 14 I HN 0.711 nan 8.210 nan 0.000 0.433 15 I N -2.005 118.558 120.570 -0.011 0.000 2.828 15 I HA 0.426 4.593 4.170 -0.005 0.000 0.302 15 I C -2.688 173.091 176.117 -0.564 0.000 1.101 15 I CA -2.323 58.884 61.300 -0.154 0.000 1.031 15 I CB 2.216 40.165 38.000 -0.085 0.000 1.231 15 I HN -0.253 nan 8.210 nan 0.000 0.427 16 P HA 0.256 nan 4.420 nan 0.000 0.225 16 P C -1.346 175.538 177.300 -0.693 0.000 1.813 16 P CA 0.473 62.941 63.100 -1.054 0.000 1.013 16 P CB -0.168 31.165 31.700 -0.612 0.000 1.961 17 D N 1.637 121.584 120.400 -0.754 0.000 2.990 17 D HA 0.172 4.809 4.640 -0.005 0.000 0.227 17 D C -0.058 175.970 176.300 -0.454 0.000 1.249 17 D CA -0.223 53.551 54.000 -0.377 0.000 0.891 17 D CB 0.749 41.444 40.800 -0.175 0.000 1.647 17 D HN -0.097 nan 8.370 nan 0.000 0.530 18 N N 2.536 121.051 118.700 -0.309 0.000 2.714 18 N HA -0.217 4.520 4.740 -0.005 0.000 0.253 18 N C -0.675 174.743 175.510 -0.153 0.000 1.024 18 N CA 0.593 53.531 53.050 -0.187 0.000 0.726 18 N CB -1.523 36.886 38.487 -0.130 0.000 0.908 18 N HN 0.413 nan 8.380 nan 0.000 0.542 19 F N -0.046 119.806 119.950 -0.163 0.000 2.563 19 F HA 0.066 4.590 4.527 -0.005 0.000 0.363 19 F C 1.668 177.471 175.800 0.006 0.000 1.123 19 F CA -0.583 57.351 58.000 -0.111 0.000 1.307 19 F CB 0.177 39.060 39.000 -0.195 0.000 1.115 19 F HN 0.136 nan 8.300 nan 0.000 0.592 20 F N 3.008 123.045 119.950 0.145 0.000 2.246 20 F HA -0.206 4.318 4.527 -0.005 0.000 0.134 20 F C -2.083 173.760 175.800 0.072 0.000 1.059 20 F CA -1.182 56.869 58.000 0.085 0.000 0.750 20 F CB -1.115 37.920 39.000 0.058 0.000 0.614 20 F HN 0.161 nan 8.300 nan 0.000 0.798 21 P HA 0.150 nan 4.420 nan 0.000 0.269 21 P C -0.262 177.095 177.300 0.095 0.000 1.209 21 P CA 0.266 63.397 63.100 0.051 0.000 0.776 21 P CB 0.593 32.285 31.700 -0.013 0.000 0.876 22 I N 2.154 122.867 120.570 0.238 0.000 2.555 22 I HA 0.138 4.305 4.170 -0.005 0.000 0.275 22 I C 1.454 177.723 176.117 0.252 0.000 1.082 22 I CA -0.215 61.224 61.300 0.233 0.000 1.167 22 I CB 0.945 39.072 38.000 0.212 0.000 1.312 22 I HN 0.396 nan 8.210 nan 0.000 0.493 23 E N 4.749 125.055 120.200 0.175 0.000 2.153 23 E HA -0.180 4.167 4.350 -0.005 0.000 0.194 23 E C 1.407 178.087 176.600 0.133 0.000 0.988 23 E CA 1.383 57.887 56.400 0.174 0.000 0.811 23 E CB 0.340 30.098 29.700 0.097 0.000 0.746 23 E HN 0.539 nan 8.360 nan 0.000 0.466 24 K N 0.151 120.611 120.400 0.100 0.000 2.362 24 K HA -0.017 4.301 4.320 -0.005 0.000 0.200 24 K C 2.119 178.757 176.600 0.063 0.000 1.046 24 K CA 0.215 56.550 56.287 0.080 0.000 0.952 24 K CB 0.019 32.591 32.500 0.120 0.000 0.753 24 K HN 0.182 nan 8.250 nan 0.000 0.466 25 L N 1.224 122.424 121.223 -0.039 0.000 2.465 25 L HA -0.110 4.227 4.340 -0.005 0.000 0.224 25 L C 2.069 178.784 176.870 -0.258 0.000 1.145 25 L CA 0.701 55.404 54.840 -0.228 0.000 0.834 25 L CB -0.145 41.428 42.059 -0.811 0.000 0.944 25 L HN 0.208 nan 8.230 nan 0.000 0.451 26 R N -1.110 119.353 120.500 -0.061 0.000 2.237 26 R HA -0.072 4.265 4.340 -0.005 0.000 0.219 26 R C 1.336 177.617 176.300 -0.031 0.000 1.080 26 R CA 0.914 57.076 56.100 0.103 0.000 0.995 26 R CB -0.594 29.852 30.300 0.244 0.000 0.875 26 R HN 0.317 nan 8.270 nan 0.000 0.462 27 N N 0.421 118.984 118.700 -0.229 0.000 2.550 27 N HA -0.101 4.636 4.740 -0.005 0.000 0.186 27 N C 0.058 175.129 175.510 -0.731 0.000 1.110 27 N CA 0.977 53.710 53.050 -0.528 0.000 0.912 27 N CB 0.105 38.102 38.487 -0.815 0.000 0.968 27 N HN 0.474 nan 8.380 nan 0.000 0.448 28 Y N -1.067 119.251 120.300 0.031 0.000 2.707 28 Y HA 0.134 4.681 4.550 -0.005 0.000 0.249 28 Y C 1.756 177.783 175.900 0.211 0.000 1.166 28 Y CA -0.324 57.819 58.100 0.072 0.000 1.184 28 Y CB 0.097 38.547 38.460 -0.016 0.000 1.240 28 Y HN 0.006 nan 8.280 nan 0.000 0.547 29 T N -2.324 112.387 114.554 0.262 0.000 2.962 29 T HA -0.217 4.130 4.350 -0.005 0.000 0.270 29 T C 1.790 176.544 174.700 0.091 0.000 1.088 29 T CA 1.133 63.357 62.100 0.207 0.000 1.127 29 T CB -0.048 68.929 68.868 0.182 0.000 0.883 29 T HN 0.365 nan 8.240 nan 0.000 0.493 30 Q N 1.398 121.258 119.800 0.100 0.000 2.364 30 Q HA -0.007 4.330 4.340 -0.005 0.000 0.209 30 Q C 1.835 177.881 176.000 0.076 0.000 0.977 30 Q CA 1.110 56.952 55.803 0.066 0.000 0.885 30 Q CB -0.761 28.009 28.738 0.053 0.000 0.941 30 Q HN 0.578 nan 8.270 nan 0.000 0.464 31 M N 0.281 119.969 119.600 0.146 0.000 2.541 31 M HA 0.201 4.678 4.480 -0.005 0.000 0.252 31 M C 1.010 177.377 176.300 0.111 0.000 1.125 31 M CA 0.722 56.113 55.300 0.152 0.000 1.091 31 M CB 0.530 33.257 32.600 0.211 0.000 1.420 31 M HN 0.248 nan 8.290 nan 0.000 0.486 32 G N 0.085 108.859 108.800 -0.043 0.000 3.107 32 G HA2 0.746 4.703 3.960 -0.005 0.000 0.232 32 G HA3 0.746 4.703 3.960 -0.005 0.000 0.232 32 G C -1.201 173.577 174.900 -0.203 0.000 1.339 32 G CA -0.728 44.167 45.100 -0.342 0.000 1.033 32 G HN 0.086 nan 8.290 nan 0.000 0.567 33 L N 1.048 122.157 121.223 -0.190 0.000 2.325 33 L HA 0.400 4.737 4.340 -0.005 0.000 0.281 33 L C -0.436 176.422 176.870 -0.020 0.000 1.004 33 L CA -0.850 53.946 54.840 -0.073 0.000 0.823 33 L CB 1.790 43.820 42.059 -0.049 0.000 1.236 33 L HN 0.213 nan 8.230 nan 0.000 0.415 34 I N 3.956 124.513 120.570 -0.023 0.000 2.575 34 I HA 0.295 4.463 4.170 -0.005 0.000 0.285 34 I C 0.267 176.373 176.117 -0.018 0.000 1.085 34 I CA 0.068 61.380 61.300 0.019 0.000 1.403 34 I CB 0.954 38.959 38.000 0.008 0.000 1.409 34 I HN 0.601 nan 8.210 nan 0.000 0.557 35 R N 4.034 124.562 120.500 0.048 0.000 2.605 35 R HA 0.222 4.559 4.340 -0.005 0.000 0.291 35 R C -1.536 174.729 176.300 -0.059 0.000 1.226 35 R CA -0.684 55.354 56.100 -0.104 0.000 0.981 35 R CB 1.271 31.456 30.300 -0.192 0.000 1.215 35 R HN 0.516 nan 8.270 nan 0.000 0.428 36 D N 3.685 123.962 120.400 -0.204 0.000 2.312 36 D HA 0.262 4.900 4.640 -0.005 0.000 0.252 36 D C -0.248 175.784 176.300 -0.446 0.000 1.150 36 D CA 0.535 54.437 54.000 -0.164 0.000 0.870 36 D CB 0.529 41.265 40.800 -0.107 0.000 1.153 36 D HN 0.178 nan 8.370 nan 0.000 0.457 37 F N 0.600 120.572 119.950 0.037 0.000 2.522 37 F HA 0.571 5.095 4.527 -0.004 0.000 0.324 37 F C 0.751 176.562 175.800 0.019 0.000 1.077 37 F CA -1.225 56.794 58.000 0.030 0.000 0.944 37 F CB 1.199 40.228 39.000 0.049 0.000 1.175 37 F HN 0.225 nan 8.300 nan 0.000 0.468 38 A N 1.832 124.767 122.820 0.191 0.000 2.304 38 A HA 0.390 4.707 4.320 -0.005 0.000 0.271 38 A C -0.076 177.580 177.584 0.120 0.000 1.091 38 A CA -0.712 51.395 52.037 0.116 0.000 0.812 38 A CB 0.334 19.380 19.000 0.076 0.000 1.056 38 A HN 0.797 nan 8.150 nan 0.000 0.489 39 K N 0.377 120.822 120.400 0.075 0.000 2.447 39 K HA 0.359 4.676 4.320 -0.005 0.000 0.281 39 K C 1.053 177.685 176.600 0.054 0.000 1.031 39 K CA 1.071 57.391 56.287 0.055 0.000 1.019 39 K CB -0.153 32.369 32.500 0.036 0.000 0.918 39 K HN 1.583 nan 8.250 nan 0.000 0.476 40 G N 2.125 110.951 108.800 0.043 0.000 2.213 40 G HA2 -0.232 3.726 3.960 -0.005 0.000 0.226 40 G HA3 -0.232 3.726 3.960 -0.005 0.000 0.226 40 G C -0.026 174.910 174.900 0.060 0.000 0.992 40 G CA 0.097 45.223 45.100 0.043 0.000 0.632 40 G HN 0.633 nan 8.290 nan 0.000 0.511 41 S N 0.668 116.420 115.700 0.087 0.000 2.592 41 S HA 0.653 5.120 4.470 -0.005 0.000 0.271 41 S C 0.705 175.343 174.600 0.063 0.000 1.326 41 S CA 0.326 58.605 58.200 0.132 0.000 1.024 41 S CB 1.402 64.763 63.200 0.268 0.000 0.921 41 S HN 1.521 nan 8.310 nan 0.000 0.527 42 A N 2.405 125.292 122.820 0.111 0.000 2.347 42 A HA 0.359 4.676 4.320 -0.005 0.000 0.287 42 A C 1.055 178.571 177.584 -0.112 0.000 1.199 42 A CA -0.571 51.495 52.037 0.049 0.000 0.851 42 A CB -0.041 19.102 19.000 0.237 0.000 1.118 42 A HN 0.690 nan 8.150 nan 0.000 0.525 43 V N 3.486 123.154 119.914 -0.410 0.000 2.407 43 V HA -0.027 4.090 4.120 -0.005 0.000 0.245 43 V C 0.708 176.757 176.094 -0.076 0.000 1.041 43 V CA 1.391 63.298 62.300 -0.655 0.000 1.040 43 V CB -0.605 30.787 31.823 -0.718 0.000 0.671 43 V HN 0.720 nan 8.190 nan 0.000 0.455 44 I N -0.028 120.521 120.570 -0.035 0.000 2.447 44 I HA 0.368 4.535 4.170 -0.005 0.000 0.287 44 I C -0.537 175.678 176.117 0.163 0.000 1.023 44 I CA -0.293 61.058 61.300 0.085 0.000 1.083 44 I CB 1.943 39.956 38.000 0.023 0.000 1.245 44 I HN 0.089 nan 8.210 nan 0.000 0.434 45 M N 7.406 127.107 119.600 0.167 0.000 2.250 45 M HA 0.326 4.804 4.480 -0.005 0.000 0.344 45 M C -2.286 174.069 176.300 0.091 0.000 1.150 45 M CA -1.273 54.123 55.300 0.159 0.000 1.147 45 M CB 0.467 33.120 32.600 0.088 0.000 1.498 45 M HN 0.193 nan 8.290 nan 0.000 0.461 46 P HA 0.031 nan 4.420 nan 0.000 0.262 46 P C 0.670 177.948 177.300 -0.036 0.000 1.182 46 P CA 0.897 63.952 63.100 -0.075 0.000 0.761 46 P CB 0.300 31.866 31.700 -0.223 0.000 0.795 47 G N 1.719 110.507 108.800 -0.021 0.000 2.184 47 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.264 47 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.264 47 G C 0.217 175.126 174.900 0.014 0.000 0.975 47 G CA 0.111 45.206 45.100 -0.008 0.000 0.642 47 G HN 0.643 nan 8.290 nan 0.000 0.536 48 E N 0.859 121.078 120.200 0.032 0.000 2.316 48 E HA 0.392 4.739 4.350 -0.005 0.000 0.275 48 E C 0.058 176.693 176.600 0.058 0.000 1.029 48 E CA -0.423 56.009 56.400 0.054 0.000 0.871 48 E CB 0.341 30.092 29.700 0.085 0.000 1.022 48 E HN 0.401 nan 8.360 nan 0.000 0.418 49 E N 5.242 125.479 120.200 0.061 0.000 2.167 49 E HA 0.159 4.506 4.350 -0.005 0.000 0.284 49 E C -0.662 175.992 176.600 0.090 0.000 1.016 49 E CA -0.623 55.815 56.400 0.063 0.000 0.817 49 E CB 0.593 30.325 29.700 0.054 0.000 1.080 49 E HN 0.406 nan 8.360 nan 0.000 0.397 50 I N 4.212 124.835 120.570 0.088 0.000 2.377 50 I HA 0.156 4.323 4.170 -0.005 0.000 0.293 50 I C 0.458 176.617 176.117 0.070 0.000 0.987 50 I CA -0.406 60.962 61.300 0.114 0.000 1.185 50 I CB 1.388 39.436 38.000 0.079 0.000 1.341 50 I HN 0.561 nan 8.210 nan 0.000 0.455 51 T N 0.527 115.129 114.554 0.080 0.000 3.732 51 T HA 0.542 4.889 4.350 -0.005 0.000 0.234 51 T C -0.135 174.565 174.700 -0.001 0.000 1.146 51 T CA -0.490 61.610 62.100 -0.001 0.000 1.454 51 T CB -0.049 68.828 68.868 0.014 0.000 0.910 51 T HN 0.395 nan 8.240 nan 0.000 0.640 52 S N 1.285 116.990 115.700 0.007 0.000 2.550 52 S HA 0.593 5.060 4.470 -0.005 0.000 0.270 52 S C -0.614 173.955 174.600 -0.051 0.000 1.145 52 S CA -0.974 57.248 58.200 0.037 0.000 0.852 52 S CB 1.673 65.004 63.200 0.219 0.000 1.119 52 S HN 0.530 nan 8.310 nan 0.000 0.465 53 M N 2.350 121.954 119.600 0.008 0.000 2.235 53 M HA 0.452 4.929 4.480 -0.005 0.000 0.351 53 M C -0.952 175.321 176.300 -0.045 0.000 1.178 53 M CA 0.091 55.391 55.300 -0.000 0.000 1.143 53 M CB 0.389 33.028 32.600 0.064 0.000 1.530 53 M HN 0.493 nan 8.290 nan 0.000 0.461 54 I N 3.092 123.562 120.570 -0.167 0.000 2.420 54 I HA 0.275 4.442 4.170 -0.005 0.000 0.282 54 I C -0.924 175.186 176.117 -0.011 0.000 1.019 54 I CA -0.459 60.628 61.300 -0.355 0.000 1.130 54 I CB 0.973 38.528 38.000 -0.741 0.000 1.262 54 I HN 0.463 nan 8.210 nan 0.000 0.454 55 F N 7.493 127.442 119.950 -0.003 0.000 2.404 55 F HA 0.474 4.998 4.527 -0.005 0.000 0.345 55 F C -0.647 175.191 175.800 0.063 0.000 1.110 55 F CA -0.734 57.328 58.000 0.103 0.000 1.130 55 F CB 1.035 40.224 39.000 0.315 0.000 1.129 55 F HN 0.296 nan 8.300 nan 0.000 0.500 56 L N 7.955 128.817 121.223 -0.601 0.000 2.272 56 L HA 0.261 4.598 4.340 -0.005 0.000 0.284 56 L C 0.138 176.593 176.870 -0.693 0.000 1.045 56 L CA -0.461 54.120 54.840 -0.432 0.000 0.842 56 L CB 1.048 42.968 42.059 -0.232 0.000 1.224 56 L HN 0.707 nan 8.230 nan 0.000 0.430 57 V N 3.259 122.922 119.914 -0.418 0.000 2.379 57 V HA -0.009 4.108 4.120 -0.005 0.000 0.245 57 V C 0.588 176.604 176.094 -0.129 0.000 1.044 57 V CA 1.078 63.232 62.300 -0.243 0.000 1.036 57 V CB -0.266 31.561 31.823 0.007 0.000 0.664 57 V HN 0.801 nan 8.190 nan 0.000 0.453 58 E N -2.257 117.892 120.200 -0.084 0.000 2.354 58 E HA 0.506 4.853 4.350 -0.005 0.000 0.283 58 E C -0.280 176.304 176.600 -0.026 0.000 0.938 58 E CA 0.450 56.824 56.400 -0.044 0.000 0.777 58 E CB 1.661 31.355 29.700 -0.011 0.000 1.222 58 E HN 0.335 nan 8.360 nan 0.000 0.423 59 G N 2.968 111.753 108.800 -0.025 0.000 2.341 59 G HA2 0.036 3.993 3.960 -0.005 0.000 0.196 59 G HA3 0.036 3.993 3.960 -0.005 0.000 0.196 59 G C -1.273 173.616 174.900 -0.018 0.000 1.231 59 G CA -0.319 44.775 45.100 -0.009 0.000 1.155 59 G HN 0.560 nan 8.290 nan 0.000 0.529 60 K N -0.293 120.103 120.400 -0.006 0.000 2.587 60 K HA 0.559 4.876 4.320 -0.005 0.000 0.256 60 K C -1.468 175.139 176.600 0.011 0.000 0.974 60 K CA -0.664 55.625 56.287 0.004 0.000 0.855 60 K CB 1.236 33.736 32.500 -0.000 0.000 1.292 60 K HN 0.574 nan 8.250 nan 0.000 0.444 61 I N 3.110 123.694 120.570 0.023 0.000 2.474 61 I HA 0.351 4.519 4.170 -0.005 0.000 0.294 61 I C -0.427 175.701 176.117 0.018 0.000 1.005 61 I CA -0.848 60.440 61.300 -0.021 0.000 1.113 61 I CB 1.997 39.953 38.000 -0.073 0.000 1.289 61 I HN 0.363 nan 8.210 nan 0.000 0.436 62 K N 6.921 127.277 120.400 -0.073 0.000 2.213 62 K HA 0.574 4.891 4.320 -0.005 0.000 0.270 62 K C -1.598 174.797 176.600 -0.342 0.000 1.002 62 K CA -0.578 55.593 56.287 -0.193 0.000 0.868 62 K CB 1.453 33.868 32.500 -0.142 0.000 1.093 62 K HN 0.549 nan 8.250 nan 0.000 0.454 63 L N 4.372 125.328 121.223 -0.445 0.000 2.325 63 L HA 0.453 4.790 4.340 -0.005 0.000 0.281 63 L C -1.516 175.101 176.870 -0.422 0.000 1.004 63 L CA -0.376 54.170 54.840 -0.491 0.000 0.823 63 L CB 1.378 42.983 42.059 -0.757 0.000 1.236 63 L HN 0.684 nan 8.230 nan 0.000 0.415 64 D N 4.384 124.607 120.400 -0.295 0.000 2.490 64 D HA 0.482 5.119 4.640 -0.005 0.000 0.232 64 D C -0.876 175.335 176.300 -0.148 0.000 1.053 64 D CA -0.152 53.739 54.000 -0.182 0.000 0.914 64 D CB 2.972 43.719 40.800 -0.088 0.000 1.431 64 D HN 0.465 nan 8.370 nan 0.000 0.483 65 I N 0.821 121.299 120.570 -0.153 0.000 2.498 65 I HA 0.456 4.623 4.170 -0.005 0.000 0.301 65 I C -0.933 175.046 176.117 -0.230 0.000 0.984 65 I CA -0.666 60.497 61.300 -0.228 0.000 1.204 65 I CB 0.904 38.698 38.000 -0.343 0.000 1.362 65 I HN 0.227 nan 8.210 nan 0.000 0.471 66 I N 6.904 127.320 120.570 -0.256 0.000 2.436 66 I HA 0.313 4.480 4.170 -0.005 0.000 0.289 66 I C -0.721 175.224 176.117 -0.287 0.000 1.010 66 I CA -0.476 60.713 61.300 -0.185 0.000 1.098 66 I CB 1.389 39.340 38.000 -0.082 0.000 1.266 66 I HN 0.410 nan 8.210 nan 0.000 0.434 67 F N 3.291 123.240 119.950 -0.001 0.000 2.399 67 F HA 0.143 4.668 4.527 -0.004 0.000 0.313 67 F C 1.599 177.396 175.800 -0.005 0.000 1.202 67 F CA -0.206 57.793 58.000 -0.002 0.000 1.192 67 F CB 0.579 39.580 39.000 0.002 0.000 1.256 67 F HN 0.471 nan 8.300 nan 0.000 0.558 68 E N 0.267 120.596 120.200 0.216 0.000 2.085 68 E HA -0.222 4.125 4.350 -0.005 0.000 0.194 68 E C 1.293 177.944 176.600 0.086 0.000 0.994 68 E CA 1.616 58.082 56.400 0.109 0.000 0.801 68 E CB -0.662 29.095 29.700 0.096 0.000 0.743 68 E HN 0.583 nan 8.360 nan 0.000 0.453 69 D N -0.713 119.749 120.400 0.102 0.000 2.352 69 D HA 0.064 4.701 4.640 -0.005 0.000 0.232 69 D C 1.225 177.565 176.300 0.066 0.000 1.055 69 D CA 0.709 54.748 54.000 0.065 0.000 0.891 69 D CB -0.185 40.642 40.800 0.046 0.000 0.897 69 D HN 0.254 nan 8.370 nan 0.000 0.529 70 G N -0.623 108.226 108.800 0.081 0.000 2.179 70 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.260 70 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.260 70 G C 0.401 175.352 174.900 0.084 0.000 0.977 70 G CA 0.218 45.353 45.100 0.058 0.000 0.641 70 G HN 0.438 nan 8.290 nan 0.000 0.533 71 S N 0.453 116.237 115.700 0.140 0.000 2.552 71 S HA 0.413 4.880 4.470 -0.005 0.000 0.289 71 S C 0.227 174.940 174.600 0.189 0.000 1.304 71 S CA 0.540 58.840 58.200 0.166 0.000 1.063 71 S CB 1.484 64.806 63.200 0.204 0.000 0.848 71 S HN 0.566 nan 8.310 nan 0.000 0.499 72 E N 1.997 122.276 120.200 0.132 0.000 2.234 72 E HA 0.379 4.726 4.350 -0.005 0.000 0.266 72 E C -1.217 175.440 176.600 0.096 0.000 0.877 72 E CA -0.835 55.621 56.400 0.094 0.000 0.758 72 E CB 0.592 30.334 29.700 0.070 0.000 1.170 72 E HN 0.328 nan 8.360 nan 0.000 0.415 73 K N 3.173 123.617 120.400 0.073 0.000 2.426 73 K HA 0.306 4.623 4.320 -0.005 0.000 0.251 73 K C -0.768 175.834 176.600 0.003 0.000 0.941 73 K CA -1.110 55.219 56.287 0.070 0.000 0.808 73 K CB 1.875 34.465 32.500 0.150 0.000 1.265 73 K HN 0.493 nan 8.250 nan 0.000 0.432 74 L N 2.840 124.058 121.223 -0.008 0.000 2.490 74 L HA 0.052 4.389 4.340 -0.005 0.000 0.274 74 L C 0.750 177.607 176.870 -0.022 0.000 1.201 74 L CA 0.586 55.378 54.840 -0.080 0.000 0.869 74 L CB 0.100 42.108 42.059 -0.085 0.000 1.123 74 L HN 0.688 nan 8.230 nan 0.000 0.484 75 L N 5.006 126.177 121.223 -0.088 0.000 2.265 75 L HA 0.215 4.552 4.340 -0.005 0.000 0.195 75 L C -0.347 176.668 176.870 0.240 0.000 1.083 75 L CA 0.121 54.995 54.840 0.056 0.000 0.798 75 L CB -0.144 41.855 42.059 -0.101 0.000 0.989 75 L HN 0.772 nan 8.230 nan 0.000 0.472 76 Y N -4.032 116.241 120.300 -0.044 0.000 2.656 76 Y HA 0.524 5.071 4.550 -0.005 0.000 0.334 76 Y C -1.492 174.207 175.900 -0.334 0.000 1.179 76 Y CA -1.844 56.186 58.100 -0.116 0.000 1.050 76 Y CB 0.679 39.207 38.460 0.114 0.000 1.308 76 Y HN -0.176 nan 8.280 nan 0.000 0.456 77 Y N 1.317 121.723 120.300 0.178 0.000 2.387 77 Y HA 0.792 5.338 4.550 -0.005 0.000 0.330 77 Y C 0.104 176.078 175.900 0.122 0.000 1.133 77 Y CA -0.609 57.552 58.100 0.101 0.000 1.152 77 Y CB 2.078 40.524 38.460 -0.023 0.000 1.215 77 Y HN 0.850 nan 8.280 nan 0.000 0.466 78 A N 1.404 124.389 122.820 0.275 0.000 2.356 78 A HA 0.828 5.146 4.320 -0.005 0.000 0.310 78 A C -0.083 177.532 177.584 0.052 0.000 1.075 78 A CA -0.062 52.060 52.037 0.142 0.000 0.746 78 A CB 0.794 19.916 19.000 0.203 0.000 1.221 78 A HN 0.883 nan 8.150 nan 0.000 0.443 79 G N 0.302 109.096 108.800 -0.009 0.000 3.209 79 G HA2 0.608 4.566 3.960 -0.005 0.000 0.236 79 G HA3 0.608 4.566 3.960 -0.005 0.000 0.236 79 G C 0.327 175.179 174.900 -0.080 0.000 1.329 79 G CA -0.227 44.848 45.100 -0.042 0.000 1.015 79 G HN 1.278 nan 8.290 nan 0.000 0.571 80 G N -1.288 107.461 108.800 -0.085 0.000 2.340 80 G HA2 0.344 4.302 3.960 -0.005 0.000 0.245 80 G HA3 0.344 4.302 3.960 -0.005 0.000 0.245 80 G C 0.437 175.260 174.900 -0.128 0.000 1.294 80 G CA 0.696 45.724 45.100 -0.120 0.000 0.896 80 G HN 0.946 nan 8.290 nan 0.000 0.522 81 N N -0.292 118.252 118.700 -0.259 0.000 2.909 81 N HA -0.208 4.530 4.740 -0.005 0.000 0.242 81 N C 0.575 176.074 175.510 -0.017 0.000 0.975 81 N CA 0.635 53.597 53.050 -0.148 0.000 0.921 81 N CB -0.868 37.677 38.487 0.095 0.000 1.112 81 N HN 0.478 nan 8.380 nan 0.000 0.581 82 S N 0.316 115.956 115.700 -0.100 0.000 2.593 82 S HA 0.464 4.931 4.470 -0.005 0.000 0.269 82 S C -0.093 174.537 174.600 0.051 0.000 1.334 82 S CA -0.287 57.913 58.200 0.001 0.000 1.015 82 S CB 1.581 64.773 63.200 -0.014 0.000 0.912 82 S HN 0.284 nan 8.310 nan 0.000 0.541 83 L N 2.642 123.931 121.223 0.109 0.000 2.372 83 L HA 0.542 4.880 4.340 -0.005 0.000 0.274 83 L C -1.193 175.705 176.870 0.047 0.000 0.988 83 L CA -0.192 54.723 54.840 0.125 0.000 0.833 83 L CB 0.963 43.099 42.059 0.129 0.000 1.236 83 L HN 0.591 nan 8.230 nan 0.000 0.410 84 I N 5.038 125.636 120.570 0.047 0.000 2.347 84 I HA 0.253 4.421 4.170 -0.005 0.000 0.294 84 I C 1.249 177.350 176.117 -0.026 0.000 1.090 84 I CA 0.088 61.415 61.300 0.045 0.000 1.314 84 I CB 0.979 38.965 38.000 -0.024 0.000 1.423 84 I HN 0.857 nan 8.210 nan 0.000 0.503 85 G N 5.842 114.622 108.800 -0.034 0.000 3.496 85 G HA2 0.081 4.038 3.960 -0.005 0.000 0.273 85 G HA3 0.081 4.038 3.960 -0.005 0.000 0.273 85 G C 0.662 175.628 174.900 0.111 0.000 1.279 85 G CA -0.414 44.648 45.100 -0.063 0.000 1.041 85 G HN 0.564 nan 8.290 nan 0.000 0.539 86 K N 0.901 121.321 120.400 0.035 0.000 3.006 86 K HA 0.237 4.555 4.320 -0.005 0.000 0.265 86 K C 1.253 177.835 176.600 -0.029 0.000 1.279 86 K CA -0.350 55.955 56.287 0.030 0.000 1.229 86 K CB 0.260 32.758 32.500 -0.003 0.000 1.555 86 K HN 0.256 nan 8.250 nan 0.000 0.300 87 L N 0.651 121.828 121.223 -0.077 0.000 2.376 87 L HA -0.034 4.303 4.340 -0.005 0.000 0.219 87 L C -0.349 176.111 176.870 -0.684 0.000 1.133 87 L CA 1.163 55.774 54.840 -0.381 0.000 0.816 87 L CB 0.228 41.964 42.059 -0.538 0.000 0.933 87 L HN 0.304 nan 8.230 nan 0.000 0.449 88 Y N -1.531 118.816 120.300 0.077 0.000 2.581 88 Y HA 0.436 4.983 4.550 -0.005 0.000 0.345 88 Y C -2.205 173.722 175.900 0.044 0.000 1.036 88 Y CA -3.167 54.966 58.100 0.055 0.000 1.042 88 Y CB 0.278 38.762 38.460 0.039 0.000 1.289 88 Y HN -0.142 nan 8.280 nan 0.000 0.471 89 P HA 0.102 nan 4.420 nan 0.000 0.268 89 P C 0.512 177.866 177.300 0.090 0.000 1.204 89 P CA 0.117 63.282 63.100 0.108 0.000 0.768 89 P CB 0.792 32.545 31.700 0.089 0.000 0.842 90 T N -1.508 113.080 114.554 0.055 0.000 2.975 90 T HA 0.328 4.675 4.350 -0.005 0.000 0.257 90 T C 1.349 176.057 174.700 0.013 0.000 1.003 90 T CA 0.564 62.685 62.100 0.035 0.000 0.932 90 T CB -0.350 68.534 68.868 0.027 0.000 1.087 90 T HN 0.562 nan 8.240 nan 0.000 0.512 91 G N 1.800 110.606 108.800 0.010 0.000 2.225 91 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.254 91 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.254 91 G C -0.076 174.812 174.900 -0.021 0.000 0.988 91 G CA -0.082 45.018 45.100 -0.000 0.000 0.625 91 G HN 0.624 nan 8.290 nan 0.000 0.527 92 N N 0.802 119.479 118.700 -0.039 0.000 2.473 92 N HA 0.379 5.116 4.740 -0.005 0.000 0.291 92 N C -0.689 174.771 175.510 -0.085 0.000 1.083 92 N CA -0.536 52.463 53.050 -0.086 0.000 0.951 92 N CB 1.153 39.572 38.487 -0.114 0.000 1.164 92 N HN 0.220 nan 8.380 nan 0.000 0.480 93 N N 2.394 121.023 118.700 -0.118 0.000 2.415 93 N HA 0.162 4.899 4.740 -0.005 0.000 0.246 93 N C -0.923 174.527 175.510 -0.100 0.000 1.078 93 N CA -0.152 52.842 53.050 -0.092 0.000 0.942 93 N CB 0.112 38.544 38.487 -0.091 0.000 1.140 93 N HN 0.376 nan 8.380 nan 0.000 0.501 94 I N 3.475 124.011 120.570 -0.057 0.000 2.460 94 I HA 0.264 4.431 4.170 -0.005 0.000 0.298 94 I C -0.494 175.650 176.117 0.046 0.000 0.989 94 I CA -0.840 60.427 61.300 -0.055 0.000 1.173 94 I CB 1.010 38.963 38.000 -0.078 0.000 1.338 94 I HN 0.481 nan 8.210 nan 0.000 0.456 95 Y N 4.578 124.799 120.300 -0.131 0.000 2.329 95 Y HA 0.690 5.237 4.550 -0.005 0.000 0.328 95 Y C -0.850 174.968 175.900 -0.138 0.000 0.992 95 Y CA -0.791 57.244 58.100 -0.109 0.000 1.151 95 Y CB 1.570 39.976 38.460 -0.090 0.000 1.150 95 Y HN 0.652 nan 8.280 nan 0.000 0.450 96 A N 4.347 126.951 122.820 -0.361 0.000 2.319 96 A HA 0.642 4.959 4.320 -0.005 0.000 0.310 96 A C -0.615 176.665 177.584 -0.506 0.000 1.152 96 A CA -0.477 51.302 52.037 -0.429 0.000 0.783 96 A CB 0.791 19.619 19.000 -0.287 0.000 1.184 96 A HN 0.709 nan 8.150 nan 0.000 0.474 97 T N -0.164 114.080 114.554 -0.517 0.000 2.856 97 T HA 0.722 5.069 4.350 -0.005 0.000 0.283 97 T C 0.061 174.629 174.700 -0.220 0.000 1.008 97 T CA -0.078 61.792 62.100 -0.383 0.000 0.997 97 T CB 1.634 70.260 68.868 -0.405 0.000 0.992 97 T HN 1.540 nan 8.240 nan 0.000 0.454 98 A N 3.951 126.680 122.820 -0.152 0.000 2.444 98 A HA 0.448 4.765 4.320 -0.005 0.000 0.273 98 A C 1.197 178.767 177.584 -0.024 0.000 1.136 98 A CA -0.607 51.391 52.037 -0.065 0.000 0.799 98 A CB -0.382 18.631 19.000 0.023 0.000 1.081 98 A HN 1.016 nan 8.150 nan 0.000 0.509 99 M N 1.097 120.691 119.600 -0.010 0.000 2.506 99 M HA 0.054 4.531 4.480 -0.005 0.000 0.260 99 M C 0.845 177.151 176.300 0.009 0.000 1.104 99 M CA 0.997 56.301 55.300 0.006 0.000 1.112 99 M CB 0.015 32.630 32.600 0.025 0.000 1.401 99 M HN 0.919 nan 8.290 nan 0.000 0.473 100 E N -0.819 119.390 120.200 0.014 0.000 2.458 100 E HA 0.434 4.782 4.350 -0.005 0.000 0.278 100 E C -2.903 173.720 176.600 0.039 0.000 1.004 100 E CA -2.425 53.986 56.400 0.019 0.000 0.823 100 E CB 1.092 30.795 29.700 0.006 0.000 1.396 100 E HN -0.243 nan 8.360 nan 0.000 0.463 101 P HA 0.129 nan 4.420 nan 0.000 0.267 101 P C -1.036 176.302 177.300 0.062 0.000 1.209 101 P CA 0.186 63.320 63.100 0.057 0.000 0.763 101 P CB 0.639 32.361 31.700 0.037 0.000 0.816 102 T N 3.745 118.364 114.554 0.108 0.000 2.881 102 T HA 0.397 4.745 4.350 -0.005 0.000 0.290 102 T C -0.428 174.372 174.700 0.167 0.000 1.000 102 T CA -0.683 61.487 62.100 0.116 0.000 0.978 102 T CB 1.290 70.225 68.868 0.112 0.000 0.997 102 T HN 0.238 nan 8.240 nan 0.000 0.443 103 R N 2.447 123.010 120.500 0.105 0.000 2.255 103 R HA 0.602 4.939 4.340 -0.005 0.000 0.326 103 R C 0.162 176.536 176.300 0.123 0.000 0.986 103 R CA -0.387 55.783 56.100 0.115 0.000 0.847 103 R CB 0.523 30.860 30.300 0.062 0.000 1.111 103 R HN 0.800 nan 8.270 nan 0.000 0.452 104 T N -0.103 114.591 114.554 0.233 0.000 2.949 104 T HA 0.490 4.837 4.350 -0.005 0.000 0.287 104 T C -0.741 174.123 174.700 0.274 0.000 1.034 104 T CA -0.787 61.464 62.100 0.252 0.000 1.018 104 T CB 1.714 70.844 68.868 0.437 0.000 1.135 104 T HN 0.608 nan 8.240 nan 0.000 0.532 105 C N 2.255 121.700 119.300 0.243 0.000 2.505 105 C HA 0.669 5.127 4.460 -0.005 0.000 0.342 105 C C -1.662 173.316 174.990 -0.020 0.000 1.121 105 C CA -0.955 58.139 59.018 0.127 0.000 1.306 105 C CB -0.799 26.983 27.740 0.070 0.000 1.897 105 C HN 0.867 nan 8.230 nan 0.000 0.446 106 W N 5.239 126.402 121.300 -0.227 0.000 2.335 106 W HA 0.553 5.210 4.660 -0.005 0.000 0.307 106 W C -0.410 175.947 176.519 -0.271 0.000 1.117 106 W CA -0.583 56.686 57.345 -0.127 0.000 1.228 106 W CB 0.412 29.853 29.460 -0.033 0.000 1.240 106 W HN 0.540 nan 8.180 nan 0.000 0.468 107 F N 3.377 123.409 119.950 0.137 0.000 2.403 107 F HA 0.283 4.807 4.527 -0.005 0.000 0.355 107 F C 0.983 176.794 175.800 0.018 0.000 1.119 107 F CA -0.887 57.138 58.000 0.041 0.000 1.007 107 F CB 0.952 39.931 39.000 -0.036 0.000 1.194 107 F HN 0.240 nan 8.300 nan 0.000 0.443 108 S N 1.505 117.315 115.700 0.182 0.000 2.634 108 S HA 0.111 4.578 4.470 -0.005 0.000 0.261 108 S C 1.282 175.910 174.600 0.046 0.000 1.271 108 S CA -0.452 57.807 58.200 0.097 0.000 0.985 108 S CB 1.135 64.382 63.200 0.078 0.000 0.968 108 S HN 0.806 nan 8.310 nan 0.000 0.568 109 E N 0.614 120.820 120.200 0.009 0.000 2.058 109 E HA -0.215 4.132 4.350 -0.005 0.000 0.194 109 E C 1.730 178.331 176.600 0.002 0.000 0.997 109 E CA 1.322 57.728 56.400 0.010 0.000 0.801 109 E CB -0.175 29.559 29.700 0.057 0.000 0.746 109 E HN 0.621 nan 8.360 nan 0.000 0.450 110 K N 0.346 120.756 120.400 0.016 0.000 2.063 110 K HA -0.125 4.192 4.320 -0.005 0.000 0.208 110 K C 2.208 178.795 176.600 -0.022 0.000 1.048 110 K CA 1.445 57.735 56.287 0.005 0.000 0.928 110 K CB -0.522 31.989 32.500 0.019 0.000 0.713 110 K HN 0.050 nan 8.250 nan 0.000 0.442 111 S N -0.067 115.635 115.700 0.004 0.000 2.368 111 S HA -0.078 4.390 4.470 -0.005 0.000 0.224 111 S C 1.865 176.407 174.600 -0.097 0.000 1.029 111 S CA 0.984 59.202 58.200 0.030 0.000 0.988 111 S CB -0.255 63.034 63.200 0.148 0.000 0.838 111 S HN 0.278 nan 8.310 nan 0.000 0.462 112 L N 0.892 121.983 121.223 -0.221 0.000 2.083 112 L HA -0.081 4.256 4.340 -0.005 0.000 0.209 112 L C 2.990 179.305 176.870 -0.926 0.000 1.083 112 L CA 1.443 55.862 54.840 -0.701 0.000 0.752 112 L CB -0.497 41.192 42.059 -0.616 0.000 0.899 112 L HN 0.302 nan 8.230 nan 0.000 0.433 113 R N -0.653 119.614 120.500 -0.388 0.000 2.091 113 R HA -0.149 4.188 4.340 -0.005 0.000 0.238 113 R C 2.263 178.456 176.300 -0.178 0.000 1.136 113 R CA 1.932 57.924 56.100 -0.181 0.000 0.959 113 R CB -0.788 29.491 30.300 -0.036 0.000 0.856 113 R HN 0.358 nan 8.270 nan 0.000 0.437 114 T N 0.718 115.171 114.554 -0.169 0.000 2.746 114 T HA -0.100 4.247 4.350 -0.005 0.000 0.267 114 T C 2.021 176.624 174.700 -0.161 0.000 1.039 114 T CA 1.361 63.398 62.100 -0.106 0.000 1.142 114 T CB -0.190 68.651 68.868 -0.045 0.000 0.866 114 T HN 0.007 nan 8.240 nan 0.000 0.444 115 V N 0.936 120.657 119.914 -0.321 0.000 2.343 115 V HA -0.114 4.003 4.120 -0.005 0.000 0.247 115 V C 2.184 178.075 176.094 -0.338 0.000 1.051 115 V CA 1.531 63.557 62.300 -0.457 0.000 1.036 115 V CB -0.747 30.670 31.823 -0.676 0.000 0.654 115 V HN 0.377 nan 8.190 nan 0.000 0.451 116 F N 0.571 120.372 119.950 -0.249 0.000 2.367 116 F HA 0.038 4.562 4.527 -0.005 0.000 0.298 116 F C 2.451 178.163 175.800 -0.148 0.000 1.094 116 F CA 0.663 58.531 58.000 -0.220 0.000 1.409 116 F CB -0.899 37.989 39.000 -0.188 0.000 1.064 116 F HN 0.079 nan 8.300 nan 0.000 0.528 117 R N -0.738 119.790 120.500 0.046 0.000 2.189 117 R HA -0.050 4.287 4.340 -0.005 0.000 0.218 117 R C 1.851 178.154 176.300 0.006 0.000 1.074 117 R CA 1.576 57.691 56.100 0.024 0.000 0.991 117 R CB -0.573 29.735 30.300 0.013 0.000 0.883 117 R HN 0.169 nan 8.270 nan 0.000 0.457 118 T N -0.604 113.932 114.554 -0.030 0.000 2.976 118 T HA -0.030 4.317 4.350 -0.005 0.000 0.257 118 T C 0.165 174.855 174.700 -0.017 0.000 1.051 118 T CA 0.731 62.825 62.100 -0.010 0.000 1.141 118 T CB 0.203 69.076 68.868 0.009 0.000 0.881 118 T HN 0.052 nan 8.240 nan 0.000 0.461 119 D N 0.579 120.920 120.400 -0.097 0.000 2.323 119 D HA 0.151 4.788 4.640 -0.005 0.000 0.242 119 D C 0.437 176.712 176.300 -0.042 0.000 1.347 119 D CA -0.271 53.687 54.000 -0.069 0.000 0.988 119 D CB 1.181 41.875 40.800 -0.177 0.000 1.314 119 D HN 0.114 nan 8.370 nan 0.000 0.564 120 E N 1.950 122.150 120.200 -0.001 0.000 2.204 120 E HA -0.174 4.174 4.350 -0.005 0.000 0.195 120 E C 0.441 177.044 176.600 0.005 0.000 0.990 120 E CA 0.936 57.328 56.400 -0.013 0.000 0.821 120 E CB 0.406 30.128 29.700 0.036 0.000 0.750 120 E HN 0.380 nan 8.360 nan 0.000 0.477 121 D N 0.257 120.690 120.400 0.055 0.000 2.221 121 D HA -0.183 4.454 4.640 -0.005 0.000 0.204 121 D C 1.719 178.038 176.300 0.031 0.000 0.982 121 D CA 0.783 54.849 54.000 0.109 0.000 0.857 121 D CB -0.106 40.741 40.800 0.077 0.000 0.934 121 D HN 0.278 nan 8.370 nan 0.000 0.475 122 M N 0.123 119.691 119.600 -0.054 0.000 2.267 122 M HA -0.082 4.395 4.480 -0.005 0.000 0.263 122 M C 2.217 178.349 176.300 -0.280 0.000 1.063 122 M CA 0.636 55.884 55.300 -0.088 0.000 1.090 122 M CB -0.745 31.811 32.600 -0.074 0.000 1.392 122 M HN 0.105 nan 8.290 nan 0.000 0.422 123 I N -0.531 119.636 120.570 -0.672 0.000 2.113 123 I HA -0.343 3.824 4.170 -0.005 0.000 0.242 123 I C 2.078 177.441 176.117 -1.255 0.000 1.064 123 I CA 1.679 62.181 61.300 -1.330 0.000 1.320 123 I CB -0.577 36.435 38.000 -1.645 0.000 1.028 123 I HN 0.100 nan 8.210 nan 0.000 0.406 124 F N 0.446 120.035 119.950 -0.601 0.000 2.367 124 F HA -0.084 4.440 4.527 -0.005 0.000 0.298 124 F C 2.539 178.207 175.800 -0.220 0.000 1.094 124 F CA 0.662 58.417 58.000 -0.407 0.000 1.409 124 F CB -0.370 38.517 39.000 -0.189 0.000 1.064 124 F HN -0.014 nan 8.300 nan 0.000 0.528 125 E N 0.707 120.884 120.200 -0.038 0.000 2.085 125 E HA -0.188 4.159 4.350 -0.005 0.000 0.194 125 E C 2.414 178.973 176.600 -0.069 0.000 0.994 125 E CA 1.243 57.644 56.400 0.001 0.000 0.801 125 E CB -0.584 29.161 29.700 0.074 0.000 0.743 125 E HN 0.439 nan 8.360 nan 0.000 0.453 126 I N 0.470 120.957 120.570 -0.138 0.000 2.226 126 I HA -0.250 3.918 4.170 -0.005 0.000 0.245 126 I C 2.194 178.354 176.117 0.072 0.000 1.100 126 I CA 0.765 62.013 61.300 -0.087 0.000 1.374 126 I CB -0.320 37.635 38.000 -0.075 0.000 1.057 126 I HN -0.038 nan 8.210 nan 0.000 0.413 127 F N 1.671 121.598 119.950 -0.038 0.000 2.091 127 F HA -0.260 4.264 4.527 -0.005 0.000 0.299 127 F C 2.473 178.219 175.800 -0.090 0.000 1.103 127 F CA 1.342 59.340 58.000 -0.003 0.000 1.228 127 F CB -1.226 37.742 39.000 -0.053 0.000 0.984 127 F HN 0.026 nan 8.300 nan 0.000 0.477 128 K N -0.093 120.280 120.400 -0.046 0.000 2.063 128 K HA -0.217 4.100 4.320 -0.005 0.000 0.208 128 K C 2.052 178.303 176.600 -0.582 0.000 1.048 128 K CA 1.376 57.374 56.287 -0.481 0.000 0.928 128 K CB -0.418 31.498 32.500 -0.974 0.000 0.713 128 K HN 0.246 nan 8.250 nan 0.000 0.442 129 N N 0.473 118.943 118.700 -0.383 0.000 2.084 129 N HA -0.181 4.556 4.740 -0.005 0.000 0.190 129 N C 1.781 177.206 175.510 -0.143 0.000 1.030 129 N CA 1.503 54.455 53.050 -0.164 0.000 0.849 129 N CB -0.139 38.303 38.487 -0.075 0.000 1.012 129 N HN 0.263 nan 8.380 nan 0.000 0.423 130 Y N 0.717 120.977 120.300 -0.067 0.000 2.145 130 Y HA -0.197 4.350 4.550 -0.005 0.000 0.286 130 Y C 2.470 178.308 175.900 -0.103 0.000 1.145 130 Y CA 0.792 58.855 58.100 -0.061 0.000 1.148 130 Y CB -0.346 38.111 38.460 -0.007 0.000 0.981 130 Y HN 0.092 nan 8.280 nan 0.000 0.507 131 L N -0.128 121.133 121.223 0.062 0.000 2.043 131 L HA -0.240 4.097 4.340 -0.005 0.000 0.212 131 L C 2.200 179.028 176.870 -0.070 0.000 1.075 131 L CA 2.233 57.053 54.840 -0.033 0.000 0.752 131 L CB -1.224 40.789 42.059 -0.076 0.000 0.891 131 L HN 0.156 nan 8.230 nan 0.000 0.432 132 T N -0.423 114.067 114.554 -0.107 0.000 2.720 132 T HA -0.231 4.116 4.350 -0.005 0.000 0.268 132 T C 1.895 176.487 174.700 -0.180 0.000 1.037 132 T CA 1.900 63.949 62.100 -0.086 0.000 1.144 132 T CB -0.171 68.712 68.868 0.025 0.000 0.864 132 T HN 0.386 nan 8.240 nan 0.000 0.444 133 K N 0.368 120.583 120.400 -0.307 0.000 2.057 133 K HA -0.002 4.315 4.320 -0.005 0.000 0.206 133 K C 2.359 178.976 176.600 0.028 0.000 1.050 133 K CA 0.843 56.890 56.287 -0.400 0.000 0.935 133 K CB -0.308 32.017 32.500 -0.291 0.000 0.715 133 K HN 0.157 nan 8.250 nan 0.000 0.439 134 V N 1.511 121.456 119.914 0.051 0.000 2.295 134 V HA -0.255 3.862 4.120 -0.005 0.000 0.246 134 V C 2.372 178.502 176.094 0.061 0.000 1.049 134 V CA 2.052 64.405 62.300 0.089 0.000 1.024 134 V CB -0.767 31.074 31.823 0.031 0.000 0.648 134 V HN 0.344 nan 8.190 nan 0.000 0.447 135 A N -0.858 121.966 122.820 0.007 0.000 1.940 135 A HA -0.291 4.027 4.320 -0.005 0.000 0.219 135 A C 2.164 179.743 177.584 -0.008 0.000 1.176 135 A CA 2.264 54.294 52.037 -0.011 0.000 0.631 135 A CB -0.773 18.196 19.000 -0.050 0.000 0.814 135 A HN 0.664 nan 8.150 nan 0.000 0.446 136 Y N -1.090 119.162 120.300 -0.081 0.000 2.089 136 Y HA -0.247 4.300 4.550 -0.005 0.000 0.282 136 Y C 2.200 178.034 175.900 -0.109 0.000 1.139 136 Y CA 2.129 60.155 58.100 -0.123 0.000 1.123 136 Y CB -0.484 37.863 38.460 -0.188 0.000 0.980 136 Y HN 0.374 nan 8.280 nan 0.000 0.493 137 Y N -0.641 119.696 120.300 0.063 0.000 2.286 137 Y HA -0.037 4.510 4.550 -0.005 0.000 0.293 137 Y C 2.611 178.479 175.900 -0.053 0.000 1.124 137 Y CA 0.740 58.856 58.100 0.027 0.000 1.178 137 Y CB -0.702 37.856 38.460 0.163 0.000 1.010 137 Y HN 0.223 nan 8.280 nan 0.000 0.536 138 A N 0.605 123.489 122.820 0.107 0.000 1.883 138 A HA -0.251 4.066 4.320 -0.005 0.000 0.217 138 A C 2.235 179.812 177.584 -0.012 0.000 1.186 138 A CA 1.924 53.987 52.037 0.043 0.000 0.624 138 A CB -0.737 18.281 19.000 0.030 0.000 0.822 138 A HN 0.428 nan 8.150 nan 0.000 0.444 139 R N -0.963 119.497 120.500 -0.067 0.000 2.096 139 R HA -0.220 4.117 4.340 -0.005 0.000 0.235 139 R C 2.346 178.583 176.300 -0.106 0.000 1.127 139 R CA 1.917 57.967 56.100 -0.083 0.000 0.968 139 R CB -0.223 30.010 30.300 -0.112 0.000 0.861 139 R HN 0.544 nan 8.270 nan 0.000 0.440 140 Q N 0.224 119.900 119.800 -0.208 0.000 2.079 140 Q HA -0.087 4.251 4.340 -0.005 0.000 0.200 140 Q C 1.950 177.938 176.000 -0.019 0.000 0.974 140 Q CA 1.785 57.486 55.803 -0.170 0.000 0.840 140 Q CB -0.190 28.382 28.738 -0.277 0.000 0.898 140 Q HN 0.216 nan 8.270 nan 0.000 0.430 141 V N 0.725 120.649 119.914 0.017 0.000 2.255 141 V HA -0.323 3.794 4.120 -0.005 0.000 0.247 141 V C 2.283 178.392 176.094 0.025 0.000 1.051 141 V CA 2.066 64.389 62.300 0.040 0.000 1.018 141 V CB -1.365 30.487 31.823 0.049 0.000 0.641 141 V HN 0.527 nan 8.190 nan 0.000 0.445 142 A N -1.177 121.653 122.820 0.015 0.000 1.933 142 A HA -0.248 4.069 4.320 -0.005 0.000 0.218 142 A C 2.297 179.903 177.584 0.037 0.000 1.175 142 A CA 1.871 53.918 52.037 0.015 0.000 0.628 142 A CB -0.481 18.526 19.000 0.013 0.000 0.814 142 A HN 0.588 nan 8.150 nan 0.000 0.444 143 E N -0.604 119.638 120.200 0.070 0.000 2.072 143 E HA -0.134 4.213 4.350 -0.005 0.000 0.191 143 E C 1.986 178.677 176.600 0.152 0.000 0.985 143 E CA 1.191 57.693 56.400 0.170 0.000 0.801 143 E CB -0.163 29.611 29.700 0.123 0.000 0.750 143 E HN 0.703 nan 8.360 nan 0.000 0.452 144 M N 0.530 120.179 119.600 0.083 0.000 2.374 144 M HA -0.104 4.374 4.480 -0.005 0.000 0.264 144 M C 1.323 177.644 176.300 0.034 0.000 1.067 144 M CA 0.744 56.085 55.300 0.069 0.000 1.103 144 M CB -0.010 32.626 32.600 0.060 0.000 1.402 144 M HN -0.067 nan 8.290 nan 0.000 0.444 145 N N -0.534 118.171 118.700 0.009 0.000 2.467 145 N HA 0.006 4.743 4.740 -0.005 0.000 0.184 145 N C 1.112 176.572 175.510 -0.084 0.000 1.106 145 N CA 0.955 53.989 53.050 -0.027 0.000 0.892 145 N CB 0.121 38.594 38.487 -0.023 0.000 0.969 145 N HN 0.300 nan 8.380 nan 0.000 0.454 146 T N -1.401 113.070 114.554 -0.138 0.000 3.019 146 T HA 0.199 4.546 4.350 -0.005 0.000 0.247 146 T C -0.214 174.147 174.700 -0.565 0.000 0.992 146 T CA 0.329 62.189 62.100 -0.401 0.000 1.036 146 T CB 0.428 68.945 68.868 -0.585 0.000 1.063 146 T HN -0.010 nan 8.240 nan 0.000 0.476 147 Y N 1.333 121.633 120.300 0.000 0.000 2.485 147 Y HA 0.545 5.092 4.550 -0.005 0.000 0.345 147 Y C 0.139 176.044 175.900 0.008 0.000 0.998 147 Y CA -1.657 56.444 58.100 0.003 0.000 1.059 147 Y CB 0.886 39.346 38.460 0.000 0.000 1.234 147 Y HN -0.124 nan 8.280 nan 0.000 0.461 148 N N 2.846 121.647 118.700 0.170 0.000 2.503 148 N HA 0.162 4.899 4.740 -0.005 0.000 0.267 148 N C -1.825 173.753 175.510 0.113 0.000 1.214 148 N CA -1.789 51.323 53.050 0.104 0.000 0.959 148 N CB 0.843 39.379 38.487 0.082 0.000 1.142 148 N HN 0.322 nan 8.380 nan 0.000 0.455 149 P HA -0.225 nan 4.420 nan 0.000 0.219 149 P C 1.263 178.622 177.300 0.099 0.000 1.161 149 P CA 2.418 65.573 63.100 0.092 0.000 0.909 149 P CB -0.022 31.732 31.700 0.091 0.000 0.793 150 T N -3.482 111.151 114.554 0.132 0.000 2.821 150 T HA -0.092 4.255 4.350 -0.005 0.000 0.267 150 T C 1.782 176.555 174.700 0.121 0.000 1.046 150 T CA 0.933 63.131 62.100 0.164 0.000 1.139 150 T CB -1.048 67.969 68.868 0.249 0.000 0.871 150 T HN -0.121 nan 8.240 nan 0.000 0.454 151 I N 1.963 122.597 120.570 0.107 0.000 2.286 151 I HA -0.058 4.109 4.170 -0.005 0.000 0.248 151 I C 2.782 178.886 176.117 -0.022 0.000 1.115 151 I CA 1.198 62.529 61.300 0.051 0.000 1.392 151 I CB -1.047 37.016 38.000 0.104 0.000 1.065 151 I HN 0.328 nan 8.210 nan 0.000 0.418 152 R N 0.385 120.891 120.500 0.010 0.000 2.120 152 R HA -0.097 4.240 4.340 -0.005 0.000 0.234 152 R C 2.309 178.550 176.300 -0.098 0.000 1.123 152 R CA 1.114 57.192 56.100 -0.037 0.000 0.975 152 R CB -0.227 30.087 30.300 0.024 0.000 0.866 152 R HN 0.353 nan 8.270 nan 0.000 0.446 153 I N 0.846 121.360 120.570 -0.093 0.000 2.202 153 I HA -0.281 3.886 4.170 -0.005 0.000 0.242 153 I C 2.295 178.228 176.117 -0.307 0.000 1.091 153 I CA 1.232 62.395 61.300 -0.228 0.000 1.368 153 I CB -0.279 37.653 38.000 -0.114 0.000 1.058 153 I HN 0.129 nan 8.210 nan 0.000 0.410 154 L N 0.230 121.382 121.223 -0.118 0.000 2.042 154 L HA -0.232 4.105 4.340 -0.005 0.000 0.210 154 L C 2.767 179.623 176.870 -0.024 0.000 1.076 154 L CA 1.558 56.373 54.840 -0.041 0.000 0.749 154 L CB -0.712 41.291 42.059 -0.093 0.000 0.893 154 L HN 0.229 nan 8.230 nan 0.000 0.432 155 R N -0.339 120.106 120.500 -0.092 0.000 2.096 155 R HA -0.190 4.147 4.340 -0.005 0.000 0.235 155 R C 2.215 178.500 176.300 -0.025 0.000 1.127 155 R CA 1.180 57.236 56.100 -0.074 0.000 0.968 155 R CB -0.374 29.805 30.300 -0.202 0.000 0.861 155 R HN 0.195 nan 8.270 nan 0.000 0.440 156 L N -0.062 121.092 121.223 -0.115 0.000 2.027 156 L HA -0.116 4.221 4.340 -0.005 0.000 0.206 156 L C 1.742 178.596 176.870 -0.027 0.000 1.074 156 L CA 1.747 56.514 54.840 -0.122 0.000 0.745 156 L CB -0.378 41.531 42.059 -0.251 0.000 0.898 156 L HN -0.023 nan 8.230 nan 0.000 0.433 157 F N -1.473 118.483 119.950 0.010 0.000 2.186 157 F HA -0.169 4.355 4.527 -0.005 0.000 0.299 157 F C 2.441 178.224 175.800 -0.029 0.000 1.090 157 F CA 1.196 59.189 58.000 -0.010 0.000 1.307 157 F CB -1.359 37.638 39.000 -0.004 0.000 1.019 157 F HN 0.183 nan 8.300 nan 0.000 0.489 158 Y N 1.202 121.556 120.300 0.089 0.000 2.145 158 Y HA -0.198 4.350 4.550 -0.004 0.000 0.286 158 Y C 2.205 178.081 175.900 -0.039 0.000 1.145 158 Y CA 1.921 60.012 58.100 -0.015 0.000 1.148 158 Y CB -0.537 37.895 38.460 -0.047 0.000 0.981 158 Y HN 0.149 nan 8.280 nan 0.000 0.507 159 E N -0.002 120.133 120.200 -0.107 0.000 2.106 159 E HA -0.172 4.175 4.350 -0.005 0.000 0.192 159 E C 2.225 178.744 176.600 -0.137 0.000 0.984 159 E CA 1.361 57.673 56.400 -0.146 0.000 0.806 159 E CB -0.253 29.442 29.700 -0.009 0.000 0.750 159 E HN 0.474 nan 8.360 nan 0.000 0.458 160 L N 0.420 121.607 121.223 -0.060 0.000 2.093 160 L HA -0.199 4.138 4.340 -0.005 0.000 0.208 160 L C 2.716 179.524 176.870 -0.102 0.000 1.085 160 L CA 0.626 55.442 54.840 -0.040 0.000 0.755 160 L CB -0.391 41.692 42.059 0.040 0.000 0.904 160 L HN 0.353 nan 8.230 nan 0.000 0.435 161 C N -0.582 118.619 119.300 -0.165 0.000 2.432 161 C HA -0.162 4.295 4.460 -0.005 0.000 0.277 161 C C 3.192 177.966 174.990 -0.359 0.000 1.249 161 C CA 1.479 60.336 59.018 -0.269 0.000 1.725 161 C CB -0.538 26.997 27.740 -0.342 0.000 2.028 161 C HN 0.526 nan 8.230 nan 0.000 0.477 162 S N -0.037 115.381 115.700 -0.470 0.000 2.370 162 S HA -0.182 4.285 4.470 -0.005 0.000 0.226 162 S C 2.104 176.575 174.600 -0.214 0.000 1.033 162 S CA 1.826 59.787 58.200 -0.399 0.000 1.011 162 S CB -0.472 62.419 63.200 -0.516 0.000 0.852 162 S HN 0.810 nan 8.310 nan 0.000 0.457 163 S N 1.255 116.855 115.700 -0.167 0.000 2.404 163 S HA -0.033 4.434 4.470 -0.005 0.000 0.223 163 S C 1.572 176.128 174.600 -0.073 0.000 1.040 163 S CA 0.900 59.041 58.200 -0.098 0.000 0.957 163 S CB -0.108 63.058 63.200 -0.057 0.000 0.826 163 S HN 0.696 nan 8.310 nan 0.000 0.491 164 Q N -0.223 119.536 119.800 -0.067 0.000 2.086 164 Q HA 0.408 4.745 4.340 -0.005 0.000 0.220 164 Q C 0.439 176.424 176.000 -0.025 0.000 0.792 164 Q CA -0.278 55.501 55.803 -0.041 0.000 1.062 164 Q CB 0.195 28.914 28.738 -0.032 0.000 1.198 164 Q HN 0.370 nan 8.270 nan 0.000 0.466 165 G N 1.436 110.218 108.800 -0.030 0.000 2.403 165 G HA2 0.250 4.207 3.960 -0.005 0.000 0.259 165 G HA3 0.250 4.207 3.960 -0.005 0.000 0.259 165 G C -1.170 173.807 174.900 0.127 0.000 1.244 165 G CA -0.411 44.710 45.100 0.035 0.000 0.849 165 G HN 0.135 nan 8.290 nan 0.000 0.532 166 K N 2.065 122.525 120.400 0.100 0.000 2.185 166 K HA 0.270 4.587 4.320 -0.005 0.000 0.269 166 K C 0.305 176.905 176.600 -0.000 0.000 0.987 166 K CA -0.729 55.589 56.287 0.051 0.000 0.865 166 K CB 0.932 33.431 32.500 -0.002 0.000 1.090 166 K HN 0.433 nan 8.250 nan 0.000 0.450 167 R N 2.357 122.791 120.500 -0.109 0.000 2.401 167 R HA 0.138 4.475 4.340 -0.005 0.000 0.299 167 R C -0.808 175.362 176.300 -0.217 0.000 1.064 167 R CA -0.092 55.791 56.100 -0.361 0.000 1.000 167 R CB 0.727 30.820 30.300 -0.344 0.000 0.973 167 R HN 0.277 nan 8.270 nan 0.000 0.438 168 V N 4.435 124.214 119.914 -0.224 0.000 2.380 168 V HA 0.267 4.384 4.120 -0.005 0.000 0.272 168 V C 0.940 176.961 176.094 -0.122 0.000 1.011 168 V CA 0.123 62.344 62.300 -0.133 0.000 0.826 168 V CB 0.714 32.479 31.823 -0.096 0.000 1.040 168 V HN 1.186 nan 8.190 nan 0.000 0.441 169 G N 4.559 113.293 108.800 -0.109 0.000 2.622 169 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.307 169 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.307 169 G C 0.740 175.578 174.900 -0.103 0.000 1.226 169 G CA 0.668 45.717 45.100 -0.085 0.000 0.997 169 G HN 0.692 nan 8.290 nan 0.000 0.551 170 D N 1.313 121.681 120.400 -0.053 0.000 2.311 170 D HA -0.027 4.611 4.640 -0.005 0.000 0.212 170 D C 1.577 177.858 176.300 -0.033 0.000 0.972 170 D CA 1.902 55.890 54.000 -0.021 0.000 0.887 170 D CB -0.459 40.364 40.800 0.039 0.000 0.915 170 D HN 0.970 nan 8.370 nan 0.000 0.497 171 T N -2.838 111.652 114.554 -0.108 0.000 2.858 171 T HA 0.527 4.874 4.350 -0.005 0.000 0.285 171 T C -1.048 173.491 174.700 -0.268 0.000 1.052 171 T CA -0.956 61.073 62.100 -0.118 0.000 1.009 171 T CB 1.706 70.490 68.868 -0.139 0.000 1.241 171 T HN -0.087 nan 8.240 nan 0.000 0.542 172 Y N -0.083 120.141 120.300 -0.127 0.000 2.393 172 Y HA 0.552 5.099 4.550 -0.005 0.000 0.341 172 Y C 0.359 176.166 175.900 -0.154 0.000 0.988 172 Y CA -0.884 57.146 58.100 -0.116 0.000 1.078 172 Y CB 1.966 40.366 38.460 -0.100 0.000 1.203 172 Y HN 0.653 nan 8.280 nan 0.000 0.453 173 E N 3.676 123.886 120.200 0.017 0.000 2.151 173 E HA 0.457 4.804 4.350 -0.005 0.000 0.275 173 E C -1.177 175.413 176.600 -0.016 0.000 0.936 173 E CA -0.594 55.784 56.400 -0.036 0.000 0.777 173 E CB 1.812 31.480 29.700 -0.054 0.000 1.108 173 E HN 0.488 nan 8.360 nan 0.000 0.401 174 I N 2.705 123.250 120.570 -0.042 0.000 2.306 174 I HA 0.100 4.267 4.170 -0.005 0.000 0.288 174 I C 0.036 176.131 176.117 -0.037 0.000 1.036 174 I CA -0.256 61.023 61.300 -0.033 0.000 1.221 174 I CB 1.148 39.128 38.000 -0.033 0.000 1.385 174 I HN 0.333 nan 8.210 nan 0.000 0.472 175 T N 8.159 122.694 114.554 -0.032 0.000 2.978 175 T HA 0.391 4.738 4.350 -0.005 0.000 0.278 175 T C -0.221 174.459 174.700 -0.034 0.000 0.945 175 T CA 0.119 62.198 62.100 -0.034 0.000 1.070 175 T CB -0.305 68.544 68.868 -0.032 0.000 0.948 175 T HN 0.497 nan 8.240 nan 0.000 0.617 176 M N 5.365 124.945 119.600 -0.033 0.000 2.294 176 M HA 0.338 4.816 4.480 -0.005 0.000 0.280 176 M C -2.869 173.411 176.300 -0.032 0.000 1.085 176 M CA -1.906 53.374 55.300 -0.033 0.000 0.969 176 M CB 2.803 35.390 32.600 -0.022 0.000 1.770 176 M HN 0.093 nan 8.290 nan 0.000 0.485 177 P HA 0.398 nan 4.420 nan 0.000 0.291 177 P C -1.677 175.593 177.300 -0.050 0.000 1.340 177 P CA -0.457 62.616 63.100 -0.044 0.000 0.799 177 P CB 0.918 32.584 31.700 -0.057 0.000 0.917 178 L N 3.638 124.849 121.223 -0.021 0.000 2.491 178 L HA 0.364 4.701 4.340 -0.005 0.000 0.267 178 L C -0.093 176.793 176.870 0.026 0.000 0.971 178 L CA -0.371 54.468 54.840 -0.003 0.000 0.857 178 L CB 1.686 43.770 42.059 0.042 0.000 1.226 178 L HN 0.389 nan 8.230 nan 0.000 0.408 179 S N 2.797 118.506 115.700 0.015 0.000 2.617 179 S HA 0.309 4.776 4.470 -0.005 0.000 0.269 179 S C 0.783 175.429 174.600 0.076 0.000 1.292 179 S CA -0.384 57.838 58.200 0.038 0.000 1.010 179 S CB 1.031 64.243 63.200 0.020 0.000 0.944 179 S HN 0.747 nan 8.310 nan 0.000 0.536 180 Q N 0.704 120.559 119.800 0.091 0.000 2.135 180 Q HA -0.192 4.145 4.340 -0.005 0.000 0.204 180 Q C 2.125 178.195 176.000 0.117 0.000 0.981 180 Q CA 1.726 57.602 55.803 0.123 0.000 0.856 180 Q CB -0.303 28.518 28.738 0.138 0.000 0.902 180 Q HN 0.864 nan 8.270 nan 0.000 0.425 181 K N 0.454 120.902 120.400 0.081 0.000 2.032 181 K HA -0.160 4.157 4.320 -0.005 0.000 0.209 181 K C 2.124 178.770 176.600 0.078 0.000 1.048 181 K CA 1.744 58.063 56.287 0.053 0.000 0.927 181 K CB 0.008 32.504 32.500 -0.008 0.000 0.712 181 K HN -0.004 nan 8.250 nan 0.000 0.441 182 S N 0.876 116.628 115.700 0.086 0.000 2.371 182 S HA -0.051 4.416 4.470 -0.005 0.000 0.224 182 S C 1.900 176.565 174.600 0.109 0.000 1.029 182 S CA 1.241 59.513 58.200 0.120 0.000 0.978 182 S CB -0.267 62.997 63.200 0.106 0.000 0.833 182 S HN 0.276 nan 8.310 nan 0.000 0.466 183 I N 1.755 122.380 120.570 0.091 0.000 2.113 183 I HA -0.242 3.925 4.170 -0.005 0.000 0.242 183 I C 2.728 178.886 176.117 0.068 0.000 1.064 183 I CA 1.415 62.754 61.300 0.066 0.000 1.320 183 I CB -1.007 37.036 38.000 0.071 0.000 1.028 183 I HN 0.390 nan 8.210 nan 0.000 0.406 184 G N 0.032 108.889 108.800 0.095 0.000 2.440 184 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.218 184 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.218 184 G C 1.550 176.507 174.900 0.095 0.000 1.154 184 G CA 0.795 45.957 45.100 0.102 0.000 0.767 184 G HN 0.436 nan 8.290 nan 0.000 0.552 185 E N -0.247 120.012 120.200 0.098 0.000 2.072 185 E HA 0.022 4.370 4.350 -0.005 0.000 0.190 185 E C 2.513 179.184 176.600 0.119 0.000 0.982 185 E CA 0.353 56.812 56.400 0.100 0.000 0.803 185 E CB -0.082 29.676 29.700 0.097 0.000 0.755 185 E HN 0.472 nan 8.360 nan 0.000 0.453 186 I N 0.906 121.551 120.570 0.125 0.000 2.252 186 I HA -0.222 3.945 4.170 -0.005 0.000 0.245 186 I C 2.589 178.790 176.117 0.139 0.000 1.102 186 I CA 1.548 62.936 61.300 0.147 0.000 1.385 186 I CB -0.228 37.846 38.000 0.123 0.000 1.064 186 I HN 0.225 nan 8.210 nan 0.000 0.414 187 T N -2.166 112.443 114.554 0.092 0.000 3.065 187 T HA 0.216 4.563 4.350 -0.005 0.000 0.252 187 T C 1.406 176.156 174.700 0.083 0.000 1.099 187 T CA 0.389 62.529 62.100 0.068 0.000 1.063 187 T CB 0.202 69.081 68.868 0.018 0.000 0.948 187 T HN 0.493 nan 8.240 nan 0.000 0.506 188 G N 0.806 109.664 108.800 0.097 0.000 2.324 188 G HA2 -0.096 3.862 3.960 -0.005 0.000 0.292 188 G HA3 -0.096 3.862 3.960 -0.005 0.000 0.292 188 G C -0.249 174.708 174.900 0.095 0.000 1.079 188 G CA -0.007 45.151 45.100 0.097 0.000 1.026 188 G HN 0.816 nan 8.290 nan 0.000 0.506 189 V N -0.252 119.724 119.914 0.103 0.000 2.789 189 V HA 0.490 4.607 4.120 -0.005 0.000 0.311 189 V C 0.430 176.618 176.094 0.158 0.000 1.073 189 V CA -1.303 61.072 62.300 0.126 0.000 0.921 189 V CB 1.994 33.885 31.823 0.113 0.000 1.009 189 V HN 0.594 nan 8.190 nan 0.000 0.426 190 H N 3.506 122.623 119.070 0.078 0.000 2.897 190 H HA 0.075 4.630 4.556 -0.002 0.000 0.347 190 H C 1.723 177.089 175.328 0.064 0.000 1.068 190 H CA 0.512 56.601 56.048 0.069 0.000 1.426 190 H CB 0.678 30.448 29.762 0.013 0.000 1.410 190 H HN 0.873 nan 8.280 nan 0.000 0.597 191 H N 3.558 122.658 119.070 0.050 0.000 2.489 191 H HA -0.124 4.430 4.556 -0.003 0.000 0.293 191 H C 1.834 177.287 175.328 0.208 0.000 1.066 191 H CA 1.469 57.582 56.048 0.108 0.000 1.305 191 H CB -0.438 29.339 29.762 0.025 0.000 1.386 191 H HN 0.455 nan 8.280 nan 0.000 0.551 192 V N 1.083 120.935 119.914 -0.102 0.000 2.488 192 V HA -0.126 3.991 4.120 -0.005 0.000 0.246 192 V C 2.111 178.221 176.094 0.026 0.000 1.046 192 V CA 1.901 64.153 62.300 -0.079 0.000 1.053 192 V CB -0.724 31.006 31.823 -0.155 0.000 0.679 192 V HN 0.394 nan 8.190 nan 0.000 0.458 193 T N 0.835 115.441 114.554 0.086 0.000 2.788 193 T HA -0.134 4.213 4.350 -0.005 0.000 0.268 193 T C 1.947 176.713 174.700 0.111 0.000 1.044 193 T CA 1.892 64.063 62.100 0.118 0.000 1.139 193 T CB -0.330 68.651 68.868 0.188 0.000 0.867 193 T HN 0.413 nan 8.240 nan 0.000 0.454 194 V N 1.186 121.180 119.914 0.133 0.000 2.295 194 V HA -0.169 3.948 4.120 -0.005 0.000 0.246 194 V C 2.699 178.874 176.094 0.135 0.000 1.049 194 V CA 1.955 64.340 62.300 0.142 0.000 1.024 194 V CB -0.848 31.069 31.823 0.157 0.000 0.648 194 V HN 0.496 nan 8.190 nan 0.000 0.447 195 S N -0.395 115.375 115.700 0.116 0.000 2.370 195 S HA -0.267 4.200 4.470 -0.005 0.000 0.226 195 S C 2.244 176.879 174.600 0.060 0.000 1.033 195 S CA 2.033 60.290 58.200 0.095 0.000 1.011 195 S CB -0.340 62.913 63.200 0.088 0.000 0.852 195 S HN 0.571 nan 8.310 nan 0.000 0.457 196 R N 0.245 120.758 120.500 0.020 0.000 2.073 196 R HA -0.053 4.284 4.340 -0.005 0.000 0.234 196 R C 2.141 178.428 176.300 -0.022 0.000 1.134 196 R CA 1.849 57.919 56.100 -0.050 0.000 0.952 196 R CB -0.658 29.548 30.300 -0.157 0.000 0.850 196 R HN 0.388 nan 8.270 nan 0.000 0.433 197 V N 1.667 121.608 119.914 0.046 0.000 2.332 197 V HA -0.256 3.861 4.120 -0.005 0.000 0.248 197 V C 2.437 178.666 176.094 0.225 0.000 1.055 197 V CA 1.749 64.151 62.300 0.171 0.000 1.038 197 V CB -0.381 31.582 31.823 0.233 0.000 0.651 197 V HN 0.350 nan 8.190 nan 0.000 0.450 198 L N -0.164 121.171 121.223 0.186 0.000 2.093 198 L HA -0.123 4.214 4.340 -0.005 0.000 0.208 198 L C 2.738 179.677 176.870 0.115 0.000 1.085 198 L CA 1.314 56.256 54.840 0.169 0.000 0.755 198 L CB -0.812 41.344 42.059 0.162 0.000 0.904 198 L HN 0.360 nan 8.230 nan 0.000 0.435 199 A N -0.468 122.401 122.820 0.082 0.000 1.892 199 A HA -0.251 4.066 4.320 -0.005 0.000 0.218 199 A C 2.527 180.147 177.584 0.059 0.000 1.188 199 A CA 2.405 54.473 52.037 0.050 0.000 0.631 199 A CB -0.694 18.316 19.000 0.016 0.000 0.822 199 A HN 0.377 nan 8.150 nan 0.000 0.447 200 S N -0.380 115.367 115.700 0.077 0.000 2.345 200 S HA -0.063 4.404 4.470 -0.005 0.000 0.220 200 S C 1.847 176.554 174.600 0.178 0.000 1.031 200 S CA 1.411 59.670 58.200 0.098 0.000 0.996 200 S CB -0.481 62.761 63.200 0.070 0.000 0.882 200 S HN 0.501 nan 8.310 nan 0.000 0.445 201 L N 1.349 122.712 121.223 0.233 0.000 2.127 201 L HA -0.153 4.185 4.340 -0.005 0.000 0.211 201 L C 2.631 179.572 176.870 0.119 0.000 1.089 201 L CA 1.232 56.177 54.840 0.175 0.000 0.757 201 L CB -0.427 41.713 42.059 0.136 0.000 0.899 201 L HN 0.271 nan 8.230 nan 0.000 0.434 202 K N 0.952 121.411 120.400 0.099 0.000 2.007 202 K HA -0.198 4.119 4.320 -0.005 0.000 0.206 202 K C 2.327 178.956 176.600 0.048 0.000 1.047 202 K CA 1.584 57.917 56.287 0.077 0.000 0.937 202 K CB -0.031 32.505 32.500 0.061 0.000 0.718 202 K HN 0.294 nan 8.250 nan 0.000 0.438 203 R N 0.705 121.231 120.500 0.043 0.000 2.148 203 R HA -0.062 4.275 4.340 -0.005 0.000 0.227 203 R C 1.022 177.337 176.300 0.023 0.000 1.103 203 R CA 1.485 57.598 56.100 0.021 0.000 0.983 203 R CB -0.163 30.147 30.300 0.016 0.000 0.874 203 R HN 0.221 nan 8.270 nan 0.000 0.451 204 E N 0.843 121.076 120.200 0.055 0.000 2.502 204 E HA -0.016 4.331 4.350 -0.005 0.000 0.194 204 E C -0.504 176.121 176.600 0.043 0.000 1.062 204 E CA 0.097 56.533 56.400 0.060 0.000 0.867 204 E CB -0.222 29.544 29.700 0.109 0.000 0.888 204 E HN 0.444 nan 8.360 nan 0.000 0.510 205 N N 0.097 118.809 118.700 0.019 0.000 2.738 205 N HA -0.203 4.534 4.740 -0.005 0.000 0.249 205 N C 0.279 175.852 175.510 0.105 0.000 1.047 205 N CA 0.226 53.263 53.050 -0.022 0.000 0.707 205 N CB -1.013 37.403 38.487 -0.118 0.000 0.937 205 N HN 0.265 nan 8.380 nan 0.000 0.545 206 I N -1.072 119.594 120.570 0.160 0.000 3.445 206 I HA 0.232 4.399 4.170 -0.005 0.000 0.288 206 I C 0.553 176.784 176.117 0.190 0.000 1.198 206 I CA 0.447 61.843 61.300 0.161 0.000 1.417 206 I CB 0.453 38.506 38.000 0.088 0.000 1.205 206 I HN 0.219 nan 8.210 nan 0.000 0.448 207 L N -0.145 121.190 121.223 0.187 0.000 2.591 207 L HA 0.440 4.777 4.340 -0.005 0.000 0.257 207 L C -2.340 174.565 176.870 0.058 0.000 0.935 207 L CA -0.607 54.249 54.840 0.028 0.000 0.873 207 L CB 2.337 44.316 42.059 -0.134 0.000 1.397 207 L HN -0.198 nan 8.230 nan 0.000 0.414 208 D N 3.827 124.220 120.400 -0.012 0.000 2.505 208 D HA 0.221 4.859 4.640 -0.005 0.000 0.250 208 D C -1.163 175.075 176.300 -0.104 0.000 1.164 208 D CA -0.290 53.720 54.000 0.018 0.000 0.870 208 D CB 1.666 42.583 40.800 0.194 0.000 1.160 208 D HN 0.347 nan 8.370 nan 0.000 0.549 209 K N 4.123 124.454 120.400 -0.115 0.000 2.273 209 K HA 0.198 4.515 4.320 -0.005 0.000 0.287 209 K C -0.194 176.385 176.600 -0.036 0.000 1.089 209 K CA -0.099 56.119 56.287 -0.114 0.000 0.909 209 K CB 0.470 32.911 32.500 -0.099 0.000 1.123 209 K HN 0.392 nan 8.250 nan 0.000 0.473 210 K N 2.185 122.564 120.400 -0.036 0.000 2.632 210 K HA 0.246 4.564 4.320 -0.005 0.000 0.267 210 K C 1.574 178.168 176.600 -0.010 0.000 1.028 210 K CA -0.282 55.998 56.287 -0.012 0.000 1.045 210 K CB 0.225 32.718 32.500 -0.013 0.000 1.400 210 K HN 0.342 nan 8.250 nan 0.000 0.522 211 K N 0.833 121.229 120.400 -0.006 0.000 2.026 211 K HA -0.112 4.205 4.320 -0.005 0.000 0.208 211 K C 1.229 177.819 176.600 -0.016 0.000 1.048 211 K CA 2.079 58.362 56.287 -0.008 0.000 0.929 211 K CB -0.724 31.772 32.500 -0.007 0.000 0.713 211 K HN 0.542 nan 8.250 nan 0.000 0.439 212 N N -0.442 118.246 118.700 -0.021 0.000 2.170 212 N HA 0.161 4.898 4.740 -0.005 0.000 0.222 212 N C -0.901 174.590 175.510 -0.032 0.000 1.218 212 N CA 0.036 53.070 53.050 -0.027 0.000 0.889 212 N CB 1.283 39.755 38.487 -0.026 0.000 1.083 212 N HN 0.388 nan 8.380 nan 0.000 0.520 213 K N 0.604 120.982 120.400 -0.037 0.000 2.542 213 K HA 0.451 4.768 4.320 -0.005 0.000 0.259 213 K C -1.273 175.283 176.600 -0.074 0.000 0.932 213 K CA -0.514 55.742 56.287 -0.052 0.000 0.820 213 K CB 2.439 34.907 32.500 -0.054 0.000 1.345 213 K HN -0.151 nan 8.250 nan 0.000 0.432 214 I N 3.521 124.032 120.570 -0.099 0.000 2.359 214 I HA 0.371 4.538 4.170 -0.005 0.000 0.294 214 I C -0.340 175.665 176.117 -0.187 0.000 0.987 214 I CA -0.415 60.784 61.300 -0.169 0.000 1.225 214 I CB 1.073 38.934 38.000 -0.231 0.000 1.366 214 I HN 0.346 nan 8.210 nan 0.000 0.466 215 I N 6.667 127.084 120.570 -0.255 0.000 2.355 215 I HA 0.332 4.500 4.170 -0.005 0.000 0.288 215 I C -0.717 175.098 176.117 -0.502 0.000 0.999 215 I CA -0.842 60.230 61.300 -0.380 0.000 1.163 215 I CB 1.470 39.190 38.000 -0.466 0.000 1.316 215 I HN 0.156 nan 8.210 nan 0.000 0.454 216 V N 7.072 126.783 119.914 -0.339 0.000 2.333 216 V HA 0.136 4.253 4.120 -0.005 0.000 0.274 216 V C 0.108 176.104 176.094 -0.162 0.000 1.028 216 V CA -0.305 61.874 62.300 -0.202 0.000 0.851 216 V CB 0.657 32.443 31.823 -0.061 0.000 1.000 216 V HN 0.596 nan 8.190 nan 0.000 0.456 217 Y N 2.122 122.450 120.300 0.046 0.000 2.519 217 Y HA 0.173 4.720 4.550 -0.005 0.000 0.287 217 Y C 1.403 177.344 175.900 0.067 0.000 1.128 217 Y CA 0.326 58.453 58.100 0.046 0.000 1.282 217 Y CB 0.298 38.770 38.460 0.021 0.000 1.027 217 Y HN 0.622 nan 8.280 nan 0.000 0.551 218 N N 0.117 118.939 118.700 0.202 0.000 2.751 218 N HA 0.060 4.797 4.740 -0.005 0.000 0.238 218 N C 0.148 175.733 175.510 0.126 0.000 1.351 218 N CA -0.039 53.105 53.050 0.157 0.000 0.751 218 N CB 0.365 38.933 38.487 0.135 0.000 1.342 218 N HN 0.111 nan 8.380 nan 0.000 0.540 219 L N 2.342 123.650 121.223 0.142 0.000 2.056 219 L HA 0.233 4.570 4.340 -0.005 0.000 0.207 219 L C 2.023 178.962 176.870 0.115 0.000 1.078 219 L CA 2.262 57.165 54.840 0.105 0.000 0.749 219 L CB -0.571 41.507 42.059 0.033 0.000 0.901 219 L HN 0.584 nan 8.230 nan 0.000 0.433 220 G N -1.538 107.325 108.800 0.104 0.000 2.422 220 G HA2 -0.292 3.666 3.960 -0.005 0.000 0.218 220 G HA3 -0.292 3.666 3.960 -0.005 0.000 0.218 220 G C 1.504 176.443 174.900 0.065 0.000 1.140 220 G CA 0.826 45.969 45.100 0.072 0.000 0.775 220 G HN 0.432 nan 8.290 nan 0.000 0.545 221 E N 0.034 120.281 120.200 0.078 0.000 2.072 221 E HA -0.050 4.297 4.350 -0.005 0.000 0.190 221 E C 2.292 178.927 176.600 0.058 0.000 0.982 221 E CA 0.423 56.883 56.400 0.101 0.000 0.803 221 E CB -0.422 29.334 29.700 0.093 0.000 0.755 221 E HN 0.211 nan 8.360 nan 0.000 0.453 222 L N 1.487 122.731 121.223 0.035 0.000 2.013 222 L HA -0.218 4.119 4.340 -0.005 0.000 0.212 222 L C 2.250 179.076 176.870 -0.073 0.000 1.073 222 L CA 2.316 57.153 54.840 -0.004 0.000 0.753 222 L CB -0.690 41.410 42.059 0.070 0.000 0.890 222 L HN 0.151 nan 8.230 nan 0.000 0.432 223 K N -1.738 118.600 120.400 -0.104 0.000 2.057 223 K HA -0.249 4.068 4.320 -0.005 0.000 0.206 223 K C 2.343 178.821 176.600 -0.204 0.000 1.050 223 K CA 1.429 57.495 56.287 -0.368 0.000 0.935 223 K CB -0.496 31.720 32.500 -0.474 0.000 0.715 223 K HN 0.677 nan 8.250 nan 0.000 0.439 224 H N 1.129 120.107 119.070 -0.152 0.000 2.267 224 H HA -0.141 4.412 4.556 -0.004 0.000 0.297 224 H C 2.135 177.417 175.328 -0.078 0.000 1.080 224 H CA 2.050 58.041 56.048 -0.094 0.000 1.278 224 H CB -0.157 29.577 29.762 -0.047 0.000 1.365 224 H HN 0.183 nan 8.280 nan 0.000 0.489 225 L N 1.096 122.121 121.223 -0.329 0.000 2.081 225 L HA -0.197 4.140 4.340 -0.005 0.000 0.212 225 L C 2.934 179.661 176.870 -0.238 0.000 1.080 225 L CA 1.573 56.218 54.840 -0.324 0.000 0.754 225 L CB -0.618 41.258 42.059 -0.305 0.000 0.893 225 L HN 0.392 nan 8.230 nan 0.000 0.433 226 S N -0.979 114.591 115.700 -0.217 0.000 2.507 226 S HA -0.146 4.321 4.470 -0.005 0.000 0.235 226 S C 1.460 175.966 174.600 -0.156 0.000 0.988 226 S CA 0.843 58.932 58.200 -0.184 0.000 0.944 226 S CB -0.235 62.835 63.200 -0.216 0.000 0.762 226 S HN 0.512 nan 8.310 nan 0.000 0.526 227 E N 0.481 120.588 120.200 -0.154 0.000 2.474 227 E HA 0.163 4.510 4.350 -0.005 0.000 0.195 227 E C 0.363 176.939 176.600 -0.040 0.000 1.039 227 E CA -0.098 56.254 56.400 -0.080 0.000 0.881 227 E CB 0.267 29.926 29.700 -0.069 0.000 0.970 227 E HN 0.520 nan 8.360 nan 0.000 0.486 228 Q N -0.600 119.162 119.800 -0.063 0.000 2.199 228 Q HA 0.161 4.498 4.340 -0.005 0.000 0.205 228 Q C 1.322 177.348 176.000 0.044 0.000 1.001 228 Q CA 0.133 55.923 55.803 -0.021 0.000 1.019 228 Q CB 0.616 29.325 28.738 -0.048 0.000 1.132 228 Q HN 0.115 nan 8.270 nan 0.000 0.530 229 T N -4.020 110.565 114.554 0.052 0.000 3.044 229 T HA 0.207 4.554 4.350 -0.005 0.000 0.250 229 T C 0.605 175.355 174.700 0.083 0.000 1.081 229 T CA 0.281 62.422 62.100 0.068 0.000 1.040 229 T CB 0.275 69.168 68.868 0.041 0.000 0.962 229 T HN 0.256 nan 8.240 nan 0.000 0.506 230 S N -0.724 115.034 115.700 0.097 0.000 2.550 230 S HA 0.563 5.030 4.470 -0.005 0.000 0.270 230 S C -2.092 172.633 174.600 0.209 0.000 1.145 230 S CA -0.865 57.415 58.200 0.134 0.000 0.852 230 S CB 1.684 64.945 63.200 0.102 0.000 1.119 230 S HN 0.382 nan 8.310 nan 0.000 0.465 231 Y N 3.215 123.568 120.300 0.088 0.000 2.685 231 Y HA 0.379 4.928 4.550 -0.002 0.000 0.284 231 Y C -1.238 174.730 175.900 0.115 0.000 0.944 231 Y CA -0.440 57.706 58.100 0.076 0.000 1.107 231 Y CB 0.332 38.821 38.460 0.049 0.000 1.188 231 Y HN 0.755 nan 8.280 nan 0.000 0.635 232 Y N 1.861 122.115 120.300 -0.078 0.000 2.636 232 Y HA 0.480 5.027 4.550 -0.005 0.000 0.334 232 Y C -0.274 175.501 175.900 -0.210 0.000 1.286 232 Y CA 0.058 58.088 58.100 -0.118 0.000 1.688 232 Y CB -0.281 38.153 38.460 -0.044 0.000 1.662 232 Y HN 0.232 nan 8.280 nan 0.000 0.465 233 S N 0.000 115.414 115.700 -0.477 0.000 2.498 233 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 233 S CA 0.000 57.933 58.200 -0.444 0.000 1.107 233 S CB 0.000 62.883 63.200 -0.529 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517