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 2i2p_1_B DATA FIRST_RESID 8 DATA SEQUENCE MLKAGVHFGH QTRYWNPKMK PFIFGARNKV HIINLEKTVP MFNEALAELN DATA SEQUENCE KIASRKGKIL FVGTKRAASE AVKDAALSCD QFFVNHRWLG GMLTNWKTVR DATA SEQUENCE QSIKRLKDLE TQSQDGTFDK LTKKEALMRT RELEKLENSL GGIKDMGGLP DATA SEQUENCE DALFVIDADH EHIAIKEANN LGIPVFAIVD TNSDPDGVDF VIPGNDDAIR DATA SEQUENCE AVTLYLGAVA ATVREGRS 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.307 176.300 0.012 0.000 1.140 8 M CA 0.000 55.311 55.300 0.018 0.000 0.988 8 M CB 0.000 32.623 32.600 0.037 0.000 1.302 9 L N 0.104 121.331 121.223 0.007 0.000 2.303 9 L HA 0.655 4.995 4.340 -0.000 0.000 0.266 9 L C -0.059 176.789 176.870 -0.037 0.000 1.011 9 L CA -0.388 54.448 54.840 -0.007 0.000 0.818 9 L CB 0.460 42.526 42.059 0.011 0.000 1.326 9 L HN 0.256 nan 8.230 nan 0.000 0.435 10 K N 1.776 122.151 120.400 -0.043 0.000 2.081 10 K HA 0.285 4.605 4.320 -0.000 0.000 0.230 10 K C 0.627 177.196 176.600 -0.051 0.000 1.199 10 K CA 0.477 56.738 56.287 -0.044 0.000 1.130 10 K CB 0.056 32.539 32.500 -0.028 0.000 1.386 10 K HN 0.836 nan 8.250 nan 0.000 0.280 11 A N 0.996 123.701 122.820 -0.190 0.000 2.197 11 A HA 0.116 4.436 4.320 -0.000 0.000 0.210 11 A C 1.888 179.064 177.584 -0.681 0.000 1.180 11 A CA 0.619 52.329 52.037 -0.544 0.000 0.846 11 A CB 0.263 19.040 19.000 -0.373 0.000 0.884 11 A HN 0.546 nan 8.150 nan 0.000 0.487 12 G N -0.156 108.456 108.800 -0.313 0.000 2.535 12 G HA2 0.004 3.964 3.960 -0.000 0.000 0.218 12 G HA3 0.004 3.964 3.960 -0.000 0.000 0.218 12 G C 0.990 175.770 174.900 -0.200 0.000 1.122 12 G CA 1.260 46.231 45.100 -0.216 0.000 0.769 12 G HN 0.339 nan 8.290 nan 0.000 0.549 13 V N 1.770 121.593 119.914 -0.152 0.000 3.630 13 V HA 0.169 4.289 4.120 -0.000 0.000 0.273 13 V C 0.767 176.894 176.094 0.054 0.000 1.248 13 V CA 0.684 62.992 62.300 0.013 0.000 1.170 13 V CB -1.713 30.177 31.823 0.111 0.000 0.899 13 V HN 0.707 nan 8.190 nan 0.000 0.457 14 H N -2.296 116.550 119.070 -0.373 0.000 2.954 14 H HA 0.371 4.927 4.556 -0.000 0.000 0.262 14 H C -0.339 174.664 175.328 -0.543 0.000 1.515 14 H CA -0.347 55.320 56.048 -0.636 0.000 1.179 14 H CB 0.734 30.276 29.762 -0.368 0.000 1.888 14 H HN -0.004 nan 8.280 nan 0.000 0.645 15 F N -3.009 116.970 119.950 0.049 0.000 2.958 15 F HA 0.554 5.081 4.527 -0.000 0.000 0.418 15 F C 0.512 176.336 175.800 0.041 0.000 0.961 15 F CA 0.370 58.348 58.000 -0.036 0.000 0.919 15 F CB 0.131 39.109 39.000 -0.036 0.000 1.395 15 F HN 1.178 nan 8.300 nan 0.000 0.545 16 G N 0.086 109.220 108.800 0.558 0.000 2.278 16 G HA2 0.414 4.373 3.960 -0.000 0.000 0.265 16 G HA3 0.414 4.373 3.960 -0.000 0.000 0.265 16 G C -1.960 173.245 174.900 0.509 0.000 1.329 16 G CA 0.106 45.462 45.100 0.425 0.000 1.017 16 G HN 0.967 nan 8.290 nan 0.000 0.472 17 H N -1.461 117.752 119.070 0.239 0.000 2.864 17 H HA 0.556 5.112 4.556 -0.000 0.000 0.265 17 H C 0.126 175.530 175.328 0.126 0.000 1.452 17 H CA 1.247 57.405 56.048 0.182 0.000 1.153 17 H CB 0.582 30.449 29.762 0.175 0.000 1.792 17 H HN 1.507 nan 8.280 nan 0.000 0.472 18 Q N -1.038 118.340 119.800 -0.703 0.000 0.703 18 Q HA -0.064 4.276 4.340 -0.000 0.000 0.290 18 Q C 0.225 176.117 176.000 -0.179 0.000 1.074 18 Q CA 2.672 58.199 55.803 -0.459 0.000 0.473 18 Q CB -1.779 26.832 28.738 -0.211 0.000 5.168 18 Q HN 1.146 nan 8.270 nan 0.000 0.356 19 T N -3.428 111.053 114.554 -0.121 0.000 3.469 19 T HA 0.211 4.561 4.350 -0.000 0.000 0.089 19 T C -0.561 174.064 174.700 -0.124 0.000 0.507 19 T CA 0.521 62.577 62.100 -0.073 0.000 0.604 19 T CB -0.215 68.668 68.868 0.025 0.000 0.707 19 T HN 0.313 nan 8.240 nan 0.000 0.195 20 R N 0.006 120.584 120.500 0.131 0.000 2.437 20 R HA 0.437 4.777 4.340 -0.000 0.000 0.257 20 R C 1.064 177.610 176.300 0.409 0.000 0.927 20 R CA 0.068 56.301 56.100 0.222 0.000 1.078 20 R CB -0.427 29.947 30.300 0.123 0.000 1.161 20 R HN 0.503 nan 8.270 nan 0.000 0.529 21 Y N 0.447 120.876 120.300 0.215 0.000 2.262 21 Y HA -0.083 4.467 4.550 -0.000 0.000 0.295 21 Y C 1.578 177.446 175.900 -0.054 0.000 1.121 21 Y CA 0.193 58.324 58.100 0.053 0.000 1.144 21 Y CB -0.401 38.054 38.460 -0.009 0.000 1.043 21 Y HN 0.088 nan 8.280 nan 0.000 0.528 22 W N 1.217 122.501 121.300 -0.026 0.000 1.179 22 W HA -0.401 4.259 4.660 -0.000 0.000 0.252 22 W C -0.010 176.499 176.519 -0.016 0.000 0.774 22 W CA 0.927 58.223 57.345 -0.082 0.000 0.859 22 W CB -1.516 27.805 29.460 -0.231 0.000 0.872 22 W HN 0.347 nan 8.180 nan 0.000 0.582 23 N N 0.416 119.009 118.700 -0.178 0.000 4.430 23 N HA 0.113 4.853 4.740 -0.000 0.000 0.181 23 N C -2.436 172.934 175.510 -0.233 0.000 1.061 23 N CA -0.410 52.398 53.050 -0.402 0.000 1.089 23 N CB 1.120 39.529 38.487 -0.130 0.000 1.586 23 N HN -0.201 nan 8.380 nan 0.000 0.881 24 P HA -0.207 nan 4.420 nan 0.000 0.219 24 P C 0.635 177.967 177.300 0.053 0.000 1.145 24 P CA 1.217 64.268 63.100 -0.082 0.000 0.813 24 P CB 0.202 31.791 31.700 -0.185 0.000 0.771 25 K N -1.799 118.599 120.400 -0.003 0.000 2.218 25 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 25 K C 0.457 177.089 176.600 0.054 0.000 1.046 25 K CA 0.945 57.250 56.287 0.030 0.000 0.933 25 K CB -0.353 32.161 32.500 0.024 0.000 0.728 25 K HN 0.224 nan 8.250 nan 0.000 0.454 26 M N 0.016 119.651 119.600 0.058 0.000 2.129 26 M HA 0.121 4.601 4.480 -0.000 0.000 0.348 26 M C 0.363 176.499 176.300 -0.273 0.000 1.116 26 M CA 0.242 55.435 55.300 -0.178 0.000 1.022 26 M CB 1.885 34.472 32.600 -0.021 0.000 1.599 26 M HN -0.220 nan 8.290 nan 0.000 0.449 27 K N 1.981 122.040 120.400 -0.568 0.000 3.019 27 K HA 0.314 4.634 4.320 -0.000 0.000 0.192 27 K C -1.689 174.678 176.600 -0.387 0.000 1.680 27 K CA 0.110 56.190 56.287 -0.345 0.000 1.375 27 K CB -0.262 32.169 32.500 -0.114 0.000 1.968 27 K HN 0.292 nan 8.250 nan 0.000 0.624 28 P HA -0.028 nan 4.420 nan 0.000 0.234 28 P C -0.786 176.598 177.300 0.141 0.000 1.162 28 P CA 0.878 63.970 63.100 -0.014 0.000 0.759 28 P CB -0.084 31.731 31.700 0.191 0.000 0.813 29 F N -1.496 118.464 119.950 0.015 0.000 3.094 29 F HA 0.510 5.037 4.527 -0.000 0.000 0.385 29 F C -0.716 175.109 175.800 0.043 0.000 1.231 29 F CA -1.761 56.250 58.000 0.019 0.000 1.207 29 F CB -0.069 38.943 39.000 0.020 0.000 1.703 29 F HN -0.341 nan 8.300 nan 0.000 0.610 30 I N 3.047 123.641 120.570 0.041 0.000 2.517 30 I HA 0.228 4.398 4.170 -0.000 0.000 0.280 30 I C 0.187 176.341 176.117 0.063 0.000 1.061 30 I CA -0.543 60.767 61.300 0.017 0.000 1.091 30 I CB 1.546 39.463 38.000 -0.138 0.000 1.205 30 I HN 0.524 nan 8.210 nan 0.000 0.459 31 F N 4.272 124.247 119.950 0.040 0.000 2.126 31 F HA 0.028 4.555 4.527 -0.000 0.000 0.299 31 F C 1.414 177.214 175.800 0.001 0.000 1.096 31 F CA 2.055 60.080 58.000 0.041 0.000 1.255 31 F CB 0.347 39.394 39.000 0.078 0.000 0.997 31 F HN 0.520 nan 8.300 nan 0.000 0.479 32 G N -1.866 107.061 108.800 0.212 0.000 2.428 32 G HA2 0.547 4.506 3.960 -0.000 0.000 0.304 32 G HA3 0.547 4.506 3.960 -0.000 0.000 0.304 32 G C -2.180 172.720 174.900 0.000 0.000 1.303 32 G CA -0.289 44.862 45.100 0.087 0.000 0.825 32 G HN 0.389 nan 8.290 nan 0.000 0.484 33 A N 0.053 122.852 122.820 -0.035 0.000 2.402 33 A HA 0.909 5.229 4.320 -0.000 0.000 0.291 33 A C -0.465 177.105 177.584 -0.023 0.000 1.051 33 A CA -0.471 51.525 52.037 -0.069 0.000 0.716 33 A CB 1.875 20.769 19.000 -0.177 0.000 1.223 33 A HN 0.891 nan 8.150 nan 0.000 0.425 34 R N 2.177 122.678 120.500 0.001 0.000 2.680 34 R HA 0.341 4.681 4.340 -0.000 0.000 0.269 34 R C -0.301 175.998 176.300 -0.002 0.000 1.026 34 R CA -0.145 55.953 56.100 -0.003 0.000 0.889 34 R CB 1.233 31.530 30.300 -0.005 0.000 1.241 34 R HN 1.151 nan 8.270 nan 0.000 0.463 35 N N 1.857 120.551 118.700 -0.010 0.000 2.710 35 N HA -0.269 4.471 4.740 -0.000 0.000 0.249 35 N C -0.466 175.046 175.510 0.005 0.000 1.059 35 N CA 1.717 54.760 53.050 -0.012 0.000 0.720 35 N CB -0.384 38.081 38.487 -0.035 0.000 0.983 35 N HN 0.832 nan 8.380 nan 0.000 0.544 36 K N -3.212 117.198 120.400 0.017 0.000 3.518 36 K HA -0.220 4.100 4.320 -0.000 0.000 0.287 36 K C 0.179 176.812 176.600 0.056 0.000 0.935 36 K CA 1.506 57.813 56.287 0.034 0.000 1.201 36 K CB -1.635 30.883 32.500 0.030 0.000 1.453 36 K HN 0.555 nan 8.250 nan 0.000 0.443 37 V N 3.055 122.994 119.914 0.042 0.000 2.521 37 V HA 0.108 4.228 4.120 -0.000 0.000 0.286 37 V C 0.433 176.613 176.094 0.144 0.000 1.034 37 V CA -0.308 62.021 62.300 0.048 0.000 1.045 37 V CB 0.337 32.178 31.823 0.030 0.000 0.974 37 V HN 0.318 nan 8.190 nan 0.000 0.480 38 H N 6.563 125.606 119.070 -0.046 0.000 2.679 38 H HA 0.394 4.950 4.556 -0.000 0.000 0.369 38 H C -0.443 174.916 175.328 0.052 0.000 1.178 38 H CA -0.764 55.256 56.048 -0.047 0.000 1.419 38 H CB 1.204 30.902 29.762 -0.106 0.000 1.458 38 H HN 0.486 nan 8.280 nan 0.000 0.605 39 I N 3.483 124.167 120.570 0.189 0.000 2.468 39 I HA 0.154 4.324 4.170 -0.000 0.000 0.285 39 I C 0.235 176.505 176.117 0.255 0.000 1.039 39 I CA -0.513 60.912 61.300 0.209 0.000 1.074 39 I CB 1.050 39.152 38.000 0.169 0.000 1.228 39 I HN 0.452 nan 8.210 nan 0.000 0.436 40 I N 4.663 125.407 120.570 0.290 0.000 2.775 40 I HA -0.125 4.045 4.170 -0.000 0.000 0.290 40 I C 1.104 177.476 176.117 0.424 0.000 1.203 40 I CA 0.238 61.749 61.300 0.351 0.000 1.433 40 I CB 0.105 38.318 38.000 0.354 0.000 1.354 40 I HN 0.543 nan 8.210 nan 0.000 0.579 41 N N 6.314 125.269 118.700 0.425 0.000 2.971 41 N HA 0.096 4.836 4.740 -0.000 0.000 0.294 41 N C 0.841 176.627 175.510 0.459 0.000 1.210 41 N CA -0.279 53.057 53.050 0.477 0.000 1.157 41 N CB 0.014 38.600 38.487 0.166 0.000 1.450 41 N HN 0.507 nan 8.380 nan 0.000 0.527 42 L N -0.093 121.504 121.223 0.622 0.000 2.261 42 L HA -0.028 4.312 4.340 -0.000 0.000 0.216 42 L C 1.948 179.107 176.870 0.482 0.000 1.114 42 L CA 1.150 56.304 54.840 0.523 0.000 0.777 42 L CB -0.606 41.810 42.059 0.597 0.000 0.910 42 L HN 0.277 nan 8.230 nan 0.000 0.440 43 E N 0.802 121.331 120.200 0.549 0.000 2.267 43 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 43 E C 2.062 178.743 176.600 0.135 0.000 0.998 43 E CA 1.207 57.788 56.400 0.302 0.000 0.830 43 E CB -0.017 29.706 29.700 0.039 0.000 0.751 43 E HN 0.547 nan 8.360 nan 0.000 0.491 44 K N -1.496 118.957 120.400 0.089 0.000 2.402 44 K HA 0.099 4.419 4.320 -0.000 0.000 0.203 44 K C 0.740 177.299 176.600 -0.067 0.000 1.077 44 K CA 0.471 56.769 56.287 0.019 0.000 1.051 44 K CB 0.568 33.077 32.500 0.015 0.000 0.907 44 K HN 0.013 nan 8.250 nan 0.000 0.554 45 T N 0.826 115.292 114.554 -0.148 0.000 3.118 45 T HA -0.079 4.271 4.350 -0.000 0.000 0.260 45 T C 1.738 175.962 174.700 -0.793 0.000 1.139 45 T CA 0.828 62.580 62.100 -0.581 0.000 1.085 45 T CB 0.122 68.459 68.868 -0.886 0.000 0.934 45 T HN 0.149 nan 8.240 nan 0.000 0.518 46 V N 2.665 122.477 119.914 -0.169 0.000 2.278 46 V HA -0.169 3.951 4.120 -0.000 0.000 0.251 46 V C -0.780 175.356 176.094 0.070 0.000 1.062 46 V CA 1.890 64.300 62.300 0.184 0.000 1.038 46 V CB -1.370 30.574 31.823 0.201 0.000 0.646 46 V HN 0.309 nan 8.190 nan 0.000 0.447 47 P HA -0.102 nan 4.420 nan 0.000 0.215 47 P C 1.971 179.275 177.300 0.007 0.000 1.157 47 P CA 2.040 65.147 63.100 0.011 0.000 0.868 47 P CB -0.201 31.491 31.700 -0.014 0.000 0.788 48 M N -2.435 117.091 119.600 -0.124 0.000 2.159 48 M HA -0.092 4.388 4.480 -0.000 0.000 0.263 48 M C 1.598 177.948 176.300 0.082 0.000 1.063 48 M CA 1.580 56.826 55.300 -0.090 0.000 1.110 48 M CB -1.422 31.013 32.600 -0.275 0.000 1.374 48 M HN -0.183 nan 8.290 nan 0.000 0.411 49 F N 1.292 121.277 119.950 0.058 0.000 2.346 49 F HA -0.204 4.322 4.527 -0.000 0.000 0.301 49 F C 1.836 177.798 175.800 0.270 0.000 1.070 49 F CA 0.919 58.920 58.000 0.002 0.000 1.407 49 F CB -1.030 37.894 39.000 -0.126 0.000 1.072 49 F HN 0.403 nan 8.300 nan 0.000 0.543 50 N N -1.574 117.349 118.700 0.373 0.000 2.266 50 N HA -0.046 4.694 4.740 -0.000 0.000 0.217 50 N C 1.659 177.313 175.510 0.241 0.000 1.211 50 N CA 0.110 53.336 53.050 0.293 0.000 0.881 50 N CB -0.280 38.331 38.487 0.206 0.000 1.153 50 N HN 0.160 nan 8.380 nan 0.000 0.489 51 E N 2.359 122.691 120.200 0.221 0.000 2.065 51 E HA -0.119 4.231 4.350 -0.000 0.000 0.201 51 E C 1.269 178.039 176.600 0.283 0.000 1.016 51 E CA 1.483 58.006 56.400 0.205 0.000 0.818 51 E CB -0.088 29.706 29.700 0.156 0.000 0.749 51 E HN 0.342 nan 8.360 nan 0.000 0.453 52 A N 0.381 123.410 122.820 0.348 0.000 2.264 52 A HA -0.037 4.283 4.320 -0.000 0.000 0.207 52 A C 1.738 179.441 177.584 0.198 0.000 1.196 52 A CA 0.462 52.753 52.037 0.424 0.000 0.778 52 A CB -0.067 19.219 19.000 0.478 0.000 0.779 52 A HN 0.195 nan 8.150 nan 0.000 0.483 53 L N -2.338 118.982 121.223 0.162 0.000 2.515 53 L HA 0.216 4.556 4.340 -0.000 0.000 0.202 53 L C 2.723 179.627 176.870 0.056 0.000 1.056 53 L CA 1.470 56.342 54.840 0.053 0.000 0.847 53 L CB -1.774 40.340 42.059 0.091 0.000 1.131 53 L HN 0.339 nan 8.230 nan 0.000 0.484 54 A N 0.579 123.464 122.820 0.107 0.000 1.834 54 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 54 A C 1.958 179.603 177.584 0.101 0.000 1.203 54 A CA 1.700 53.794 52.037 0.094 0.000 0.621 54 A CB -0.703 18.360 19.000 0.106 0.000 0.841 54 A HN 0.465 nan 8.150 nan 0.000 0.446 55 E N -0.704 119.592 120.200 0.161 0.000 2.472 55 E HA -0.095 4.254 4.350 -0.000 0.000 0.200 55 E C 1.595 178.300 176.600 0.175 0.000 1.046 55 E CA 0.736 57.255 56.400 0.198 0.000 0.871 55 E CB -0.141 29.747 29.700 0.313 0.000 0.806 55 E HN 0.567 nan 8.360 nan 0.000 0.533 56 L N 0.606 121.884 121.223 0.091 0.000 2.354 56 L HA 0.013 4.353 4.340 -0.000 0.000 0.212 56 L C 1.754 178.575 176.870 -0.081 0.000 1.091 56 L CA 1.076 55.873 54.840 -0.071 0.000 0.828 56 L CB -0.320 41.571 42.059 -0.282 0.000 0.973 56 L HN -0.006 nan 8.230 nan 0.000 0.461 57 N N 0.672 119.354 118.700 -0.029 0.000 2.025 57 N HA -0.280 4.460 4.740 -0.000 0.000 0.194 57 N C 1.650 177.153 175.510 -0.012 0.000 1.044 57 N CA 1.969 55.003 53.050 -0.027 0.000 0.851 57 N CB 0.015 38.502 38.487 -0.000 0.000 1.036 57 N HN 0.269 nan 8.380 nan 0.000 0.422 58 K N 0.824 121.235 120.400 0.017 0.000 2.127 58 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 58 K C 2.109 178.720 176.600 0.017 0.000 1.047 58 K CA 1.398 57.699 56.287 0.024 0.000 0.927 58 K CB -0.370 32.157 32.500 0.045 0.000 0.716 58 K HN 0.418 nan 8.250 nan 0.000 0.450 59 I N -0.069 120.510 120.570 0.016 0.000 2.193 59 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 59 I C 2.373 178.477 176.117 -0.022 0.000 1.084 59 I CA 1.249 62.555 61.300 0.010 0.000 1.365 59 I CB -0.537 37.476 38.000 0.022 0.000 1.064 59 I HN 0.111 nan 8.210 nan 0.000 0.410 60 A N 0.727 123.510 122.820 -0.061 0.000 1.855 60 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 60 A C 2.495 180.053 177.584 -0.044 0.000 1.191 60 A CA 2.175 54.167 52.037 -0.076 0.000 0.613 60 A CB -0.915 18.011 19.000 -0.123 0.000 0.829 60 A HN 0.394 nan 8.150 nan 0.000 0.442 61 S N -0.477 115.203 115.700 -0.033 0.000 2.400 61 S HA -0.164 4.306 4.470 -0.000 0.000 0.232 61 S C 1.858 176.452 174.600 -0.010 0.000 1.025 61 S CA 1.576 59.765 58.200 -0.019 0.000 0.993 61 S CB -0.293 62.900 63.200 -0.011 0.000 0.808 61 S HN 0.516 nan 8.310 nan 0.000 0.478 62 R N 1.510 122.007 120.500 -0.005 0.000 2.339 62 R HA 0.123 4.463 4.340 -0.000 0.000 0.199 62 R C 0.278 176.580 176.300 0.003 0.000 1.018 62 R CA 0.228 56.329 56.100 0.003 0.000 1.036 62 R CB -0.447 29.859 30.300 0.010 0.000 0.899 62 R HN 0.278 nan 8.270 nan 0.000 0.473 63 K N -0.695 119.704 120.400 -0.003 0.000 3.585 63 K HA -0.132 4.188 4.320 -0.000 0.000 0.275 63 K C -0.819 175.791 176.600 0.015 0.000 1.026 63 K CA 0.486 56.774 56.287 0.002 0.000 0.800 63 K CB -1.455 31.049 32.500 0.005 0.000 1.401 63 K HN 0.421 nan 8.250 nan 0.000 0.453 64 G N 2.085 110.893 108.800 0.013 0.000 2.389 64 G HA2 0.365 4.325 3.960 -0.000 0.000 0.328 64 G HA3 0.365 4.325 3.960 -0.000 0.000 0.328 64 G C -0.698 174.237 174.900 0.058 0.000 1.133 64 G CA -0.898 44.220 45.100 0.030 0.000 0.891 64 G HN 0.262 nan 8.290 nan 0.000 0.485 65 K N 1.400 121.859 120.400 0.099 0.000 2.491 65 K HA -0.006 4.314 4.320 -0.000 0.000 0.279 65 K C 0.062 176.767 176.600 0.174 0.000 1.026 65 K CA 0.217 56.627 56.287 0.204 0.000 1.070 65 K CB 0.553 33.141 32.500 0.147 0.000 0.887 65 K HN 0.181 nan 8.250 nan 0.000 0.481 66 I N 4.412 125.136 120.570 0.256 0.000 2.365 66 I HA 0.129 4.298 4.170 -0.000 0.000 0.291 66 I C -0.052 176.222 176.117 0.261 0.000 1.004 66 I CA -0.547 60.828 61.300 0.125 0.000 1.311 66 I CB 0.761 38.766 38.000 0.008 0.000 1.401 66 I HN 0.383 nan 8.210 nan 0.000 0.491 67 L N 7.535 128.823 121.223 0.108 0.000 2.384 67 L HA 0.415 4.755 4.340 -0.000 0.000 0.261 67 L C -0.361 176.636 176.870 0.213 0.000 1.024 67 L CA -0.174 54.779 54.840 0.190 0.000 0.899 67 L CB 0.279 42.422 42.059 0.140 0.000 1.243 67 L HN 0.395 nan 8.230 nan 0.000 0.449 68 F N 1.724 121.843 119.950 0.281 0.000 2.379 68 F HA 0.537 5.064 4.527 -0.000 0.000 0.332 68 F C 0.388 176.370 175.800 0.304 0.000 1.096 68 F CA -0.688 57.476 58.000 0.273 0.000 1.105 68 F CB 1.983 41.105 39.000 0.204 0.000 1.189 68 F HN 0.010 nan 8.300 nan 0.000 0.515 69 V N 2.513 122.791 119.914 0.607 0.000 2.488 69 V HA 0.421 4.540 4.120 -0.000 0.000 0.293 69 V C 0.100 176.407 176.094 0.355 0.000 1.027 69 V CA -0.556 62.008 62.300 0.440 0.000 0.862 69 V CB 1.454 33.516 31.823 0.398 0.000 1.008 69 V HN 0.939 nan 8.190 nan 0.000 0.428 70 G N 1.516 110.498 108.800 0.302 0.000 4.250 70 G HA2 0.141 4.101 3.960 -0.000 0.000 0.295 70 G HA3 0.141 4.101 3.960 -0.000 0.000 0.295 70 G C 0.844 175.875 174.900 0.218 0.000 1.081 70 G CA 0.403 45.635 45.100 0.219 0.000 0.854 70 G HN 0.592 nan 8.290 nan 0.000 0.524 71 T N 0.449 115.156 114.554 0.254 0.000 2.760 71 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 71 T C 1.540 176.351 174.700 0.185 0.000 1.047 71 T CA 1.138 63.379 62.100 0.235 0.000 1.139 71 T CB -0.079 68.960 68.868 0.285 0.000 0.855 71 T HN 0.323 nan 8.240 nan 0.000 0.471 72 K N 2.304 122.814 120.400 0.185 0.000 2.366 72 K HA 0.030 4.350 4.320 -0.000 0.000 0.279 72 K C 1.231 177.870 176.600 0.064 0.000 1.098 72 K CA 0.061 56.410 56.287 0.103 0.000 1.087 72 K CB 0.042 32.595 32.500 0.088 0.000 0.901 72 K HN 0.062 nan 8.250 nan 0.000 0.463 73 R N 3.220 123.743 120.500 0.039 0.000 2.185 73 R HA -0.208 4.132 4.340 -0.000 0.000 0.247 73 R C 0.923 177.236 176.300 0.023 0.000 1.159 73 R CA 1.571 57.693 56.100 0.036 0.000 0.988 73 R CB -0.193 30.118 30.300 0.018 0.000 0.871 73 R HN 0.725 nan 8.270 nan 0.000 0.458 74 A N -0.489 122.333 122.820 0.003 0.000 2.263 74 A HA 0.134 4.454 4.320 -0.000 0.000 0.205 74 A C 0.940 178.524 177.584 -0.000 0.000 1.226 74 A CA 1.222 53.255 52.037 -0.006 0.000 0.810 74 A CB -0.080 18.905 19.000 -0.024 0.000 0.784 74 A HN 0.407 nan 8.150 nan 0.000 0.486 75 A N -2.351 120.478 122.820 0.016 0.000 2.360 75 A HA 0.351 4.671 4.320 -0.000 0.000 0.220 75 A C 1.184 178.784 177.584 0.026 0.000 2.743 75 A CA 0.515 52.556 52.037 0.007 0.000 1.679 75 A CB -1.029 17.970 19.000 -0.001 0.000 0.422 75 A HN 0.187 nan 8.150 nan 0.000 0.653 76 S N 0.757 116.491 115.700 0.058 0.000 2.500 76 S HA -0.179 4.290 4.470 -0.000 0.000 0.210 76 S C 1.670 176.316 174.600 0.076 0.000 1.101 76 S CA 1.591 59.854 58.200 0.105 0.000 1.272 76 S CB -0.399 62.887 63.200 0.143 0.000 1.071 76 S HN 0.681 nan 8.310 nan 0.000 0.397 77 E N 1.546 121.785 120.200 0.065 0.000 2.219 77 E HA -0.154 4.196 4.350 -0.000 0.000 0.198 77 E C 1.878 178.445 176.600 -0.055 0.000 0.998 77 E CA 0.892 57.296 56.400 0.007 0.000 0.818 77 E CB -0.306 29.398 29.700 0.007 0.000 0.741 77 E HN 0.500 nan 8.360 nan 0.000 0.477 78 A N 0.808 123.602 122.820 -0.042 0.000 2.277 78 A HA -0.016 4.303 4.320 -0.000 0.000 0.208 78 A C 1.955 179.469 177.584 -0.115 0.000 1.202 78 A CA 0.749 52.743 52.037 -0.071 0.000 0.762 78 A CB 0.058 19.027 19.000 -0.052 0.000 0.770 78 A HN 0.203 nan 8.150 nan 0.000 0.487 79 V N -1.649 118.185 119.914 -0.133 0.000 3.368 79 V HA 0.048 4.168 4.120 -0.000 0.000 0.255 79 V C 1.958 177.886 176.094 -0.276 0.000 1.466 79 V CA 0.997 63.168 62.300 -0.216 0.000 1.095 79 V CB 0.027 31.728 31.823 -0.204 0.000 0.899 79 V HN 0.605 nan 8.190 nan 0.000 0.440 80 K N 1.254 121.472 120.400 -0.304 0.000 2.127 80 K HA -0.295 4.025 4.320 -0.000 0.000 0.208 80 K C 1.432 177.660 176.600 -0.620 0.000 1.047 80 K CA 2.866 58.704 56.287 -0.748 0.000 0.927 80 K CB -0.271 31.796 32.500 -0.723 0.000 0.716 80 K HN 0.765 nan 8.250 nan 0.000 0.450 81 D N 0.651 120.835 120.400 -0.361 0.000 2.077 81 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 81 D C 1.789 177.958 176.300 -0.217 0.000 0.986 81 D CA 1.324 55.168 54.000 -0.259 0.000 0.829 81 D CB -0.451 40.240 40.800 -0.183 0.000 0.983 81 D HN 0.301 nan 8.370 nan 0.000 0.453 82 A N -0.242 122.447 122.820 -0.218 0.000 2.259 82 A HA 0.348 4.668 4.320 -0.000 0.000 0.212 82 A C 1.633 179.138 177.584 -0.132 0.000 1.178 82 A CA 1.327 53.251 52.037 -0.189 0.000 0.734 82 A CB -0.624 18.222 19.000 -0.256 0.000 0.774 82 A HN 0.350 nan 8.150 nan 0.000 0.481 83 A N -1.063 121.675 122.820 -0.138 0.000 2.336 83 A HA 0.506 4.826 4.320 -0.000 0.000 0.212 83 A C 1.562 179.140 177.584 -0.010 0.000 2.317 83 A CA 0.437 52.510 52.037 0.060 0.000 1.564 83 A CB -0.807 18.271 19.000 0.130 0.000 1.096 83 A HN 0.475 nan 8.150 nan 0.000 0.441 84 L N 0.850 122.026 121.223 -0.078 0.000 1.990 84 L HA -0.168 4.172 4.340 -0.000 0.000 0.213 84 L C 2.469 179.260 176.870 -0.132 0.000 1.072 84 L CA 2.931 57.734 54.840 -0.062 0.000 0.755 84 L CB -0.475 41.598 42.059 0.024 0.000 0.889 84 L HN 0.443 nan 8.230 nan 0.000 0.432 85 S N -2.207 113.378 115.700 -0.192 0.000 2.440 85 S HA -0.194 4.276 4.470 -0.000 0.000 0.238 85 S C 1.633 176.165 174.600 -0.112 0.000 1.010 85 S CA 1.190 59.301 58.200 -0.147 0.000 0.972 85 S CB -0.820 62.278 63.200 -0.170 0.000 0.774 85 S HN 0.563 nan 8.310 nan 0.000 0.501 86 C N 1.766 121.004 119.300 -0.104 0.000 2.525 86 C HA 0.286 4.745 4.460 -0.000 0.000 0.313 86 C C 0.675 175.624 174.990 -0.070 0.000 1.311 86 C CA -0.562 58.412 59.018 -0.073 0.000 1.725 86 C CB -1.992 25.719 27.740 -0.049 0.000 1.926 86 C HN 0.716 nan 8.230 nan 0.000 0.595 87 D N 0.500 120.843 120.400 -0.095 0.000 2.739 87 D HA -0.145 4.495 4.640 -0.000 0.000 0.240 87 D C 0.021 176.225 176.300 -0.160 0.000 1.114 87 D CA 1.095 55.024 54.000 -0.119 0.000 0.695 87 D CB -0.787 39.963 40.800 -0.084 0.000 1.078 87 D HN 0.686 nan 8.370 nan 0.000 0.434 88 Q N -1.136 118.541 119.800 -0.206 0.000 2.834 88 Q HA 0.752 5.092 4.340 -0.000 0.000 0.381 88 Q C -0.674 175.079 176.000 -0.412 0.000 0.691 88 Q CA -0.784 54.868 55.803 -0.252 0.000 0.899 88 Q CB 0.679 29.426 28.738 0.015 0.000 1.163 88 Q HN 0.100 nan 8.270 nan 0.000 0.475 89 F N -0.180 119.905 119.950 0.225 0.000 2.661 89 F HA 0.850 5.377 4.527 -0.000 0.000 0.347 89 F C -0.418 175.680 175.800 0.497 0.000 1.086 89 F CA -0.721 57.465 58.000 0.310 0.000 1.016 89 F CB 1.542 40.649 39.000 0.178 0.000 1.368 89 F HN 0.587 nan 8.300 nan 0.000 0.505 90 F N -2.268 117.901 119.950 0.366 0.000 3.194 90 F HA 0.604 5.131 4.527 -0.000 0.000 0.327 90 F C -1.265 174.672 175.800 0.228 0.000 1.141 90 F CA -1.348 56.825 58.000 0.289 0.000 0.862 90 F CB 1.617 40.734 39.000 0.195 0.000 1.447 90 F HN 0.330 nan 8.300 nan 0.000 0.479 91 V N -1.172 118.787 119.914 0.075 0.000 5.065 91 V HA 0.160 4.280 4.120 -0.000 0.000 0.803 91 V C 0.442 176.673 176.094 0.230 0.000 2.303 91 V CA -0.071 62.206 62.300 -0.038 0.000 3.820 91 V CB -0.845 31.016 31.823 0.064 0.000 0.818 91 V HN 1.077 nan 8.190 nan 0.000 0.654 92 N N 0.280 119.248 118.700 0.447 0.000 2.094 92 N HA -0.299 4.441 4.740 -0.000 0.000 0.191 92 N C 1.464 177.160 175.510 0.310 0.000 1.023 92 N CA 2.155 55.432 53.050 0.379 0.000 0.857 92 N CB -0.233 38.487 38.487 0.389 0.000 1.013 92 N HN 0.755 nan 8.380 nan 0.000 0.426 93 H N 0.528 119.708 119.070 0.184 0.000 4.131 93 H HA 0.147 4.703 4.556 -0.000 0.000 0.300 93 H C -0.010 175.393 175.328 0.125 0.000 0.951 93 H CA 1.119 57.241 56.048 0.124 0.000 0.887 93 H CB 0.222 30.032 29.762 0.081 0.000 1.918 93 H HN 0.086 nan 8.280 nan 0.000 1.270 94 R N -0.138 120.337 120.500 -0.042 0.000 2.393 94 R HA 0.078 4.418 4.340 -0.000 0.000 0.315 94 R C -0.812 175.549 176.300 0.100 0.000 0.952 94 R CA -0.742 55.339 56.100 -0.031 0.000 0.842 94 R CB -0.238 29.960 30.300 -0.170 0.000 1.163 94 R HN 0.467 nan 8.270 nan 0.000 0.450 95 W N 4.074 125.376 121.300 0.002 0.000 2.073 95 W HA 0.099 4.759 4.660 -0.000 0.000 0.358 95 W C -0.360 176.148 176.519 -0.018 0.000 1.321 95 W CA 0.465 57.811 57.345 0.001 0.000 1.317 95 W CB 0.499 29.962 29.460 0.004 0.000 1.226 95 W HN 0.288 nan 8.180 nan 0.000 0.622 96 L N 3.440 124.211 121.223 -0.753 0.000 2.431 96 L HA 0.524 4.864 4.340 -0.000 0.000 0.266 96 L C -0.081 176.195 176.870 -0.990 0.000 0.978 96 L CA -0.525 53.963 54.840 -0.587 0.000 0.822 96 L CB 1.212 42.986 42.059 -0.475 0.000 1.310 96 L HN 0.590 nan 8.230 nan 0.000 0.409 97 G N 1.267 109.893 108.800 -0.290 0.000 2.380 97 G HA2 0.452 4.412 3.960 -0.000 0.000 0.262 97 G HA3 0.452 4.412 3.960 -0.000 0.000 0.262 97 G C 0.787 175.592 174.900 -0.157 0.000 1.243 97 G CA 0.517 45.579 45.100 -0.063 0.000 0.865 97 G HN 1.453 nan 8.290 nan 0.000 0.513 98 G N 2.241 111.000 108.800 -0.069 0.000 2.176 98 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.253 98 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.253 98 G C 1.388 176.209 174.900 -0.132 0.000 0.979 98 G CA 1.127 46.197 45.100 -0.051 0.000 0.641 98 G HN 1.275 nan 8.290 nan 0.000 0.530 99 M N -1.792 117.622 119.600 -0.310 0.000 2.195 99 M HA 0.184 4.663 4.480 -0.000 0.000 0.260 99 M C 2.085 178.328 176.300 -0.095 0.000 1.066 99 M CA 2.124 57.214 55.300 -0.351 0.000 1.089 99 M CB -0.358 31.909 32.600 -0.555 0.000 1.377 99 M HN 0.188 nan 8.290 nan 0.000 0.411 100 L N -0.458 120.817 121.223 0.087 0.000 2.433 100 L HA 0.148 4.488 4.340 -0.000 0.000 0.200 100 L C 2.729 179.740 176.870 0.235 0.000 1.059 100 L CA 1.533 56.533 54.840 0.267 0.000 0.835 100 L CB -0.948 41.241 42.059 0.216 0.000 1.076 100 L HN 0.420 nan 8.230 nan 0.000 0.481 101 T N -0.627 114.021 114.554 0.157 0.000 2.668 101 T HA -0.179 4.170 4.350 -0.000 0.000 0.262 101 T C 1.463 176.235 174.700 0.120 0.000 1.045 101 T CA 1.674 63.845 62.100 0.119 0.000 1.152 101 T CB -0.223 68.702 68.868 0.095 0.000 0.864 101 T HN 0.164 nan 8.240 nan 0.000 0.419 102 N N -0.032 118.722 118.700 0.089 0.000 2.375 102 N HA 0.100 4.840 4.740 -0.000 0.000 0.220 102 N C 0.790 176.353 175.510 0.088 0.000 1.170 102 N CA -0.139 52.951 53.050 0.066 0.000 0.833 102 N CB -0.788 37.707 38.487 0.014 0.000 1.069 102 N HN 0.628 nan 8.380 nan 0.000 0.479 103 W N 1.305 122.576 121.300 -0.050 0.000 2.290 103 W HA -0.348 4.312 4.660 -0.000 0.000 0.328 103 W C 1.607 178.094 176.519 -0.054 0.000 1.272 103 W CA 1.998 59.305 57.345 -0.063 0.000 1.262 103 W CB 0.015 29.440 29.460 -0.057 0.000 1.151 103 W HN 0.114 nan 8.180 nan 0.000 0.473 104 K N -0.953 119.751 120.400 0.507 0.000 2.304 104 K HA -0.203 4.117 4.320 -0.000 0.000 0.204 104 K C 1.682 178.372 176.600 0.149 0.000 1.044 104 K CA 2.179 58.685 56.287 0.366 0.000 0.932 104 K CB -0.872 31.743 32.500 0.191 0.000 0.735 104 K HN 0.189 nan 8.250 nan 0.000 0.468 105 T N -0.198 114.388 114.554 0.053 0.000 2.983 105 T HA 0.013 4.363 4.350 -0.000 0.000 0.250 105 T C 1.892 176.522 174.700 -0.116 0.000 1.037 105 T CA 0.652 62.738 62.100 -0.024 0.000 1.142 105 T CB 0.001 68.855 68.868 -0.023 0.000 0.876 105 T HN -0.063 nan 8.240 nan 0.000 0.455 106 V N 3.528 123.313 119.914 -0.215 0.000 2.594 106 V HA -0.233 3.886 4.120 -0.000 0.000 0.253 106 V C 2.614 178.466 176.094 -0.404 0.000 1.069 106 V CA 1.729 63.829 62.300 -0.333 0.000 1.082 106 V CB -0.979 30.563 31.823 -0.468 0.000 0.680 106 V HN 0.547 nan 8.190 nan 0.000 0.469 107 R N 0.996 121.208 120.500 -0.480 0.000 2.134 107 R HA -0.277 4.062 4.340 -0.000 0.000 0.248 107 R C 2.122 178.300 176.300 -0.205 0.000 1.143 107 R CA 2.092 57.944 56.100 -0.413 0.000 0.957 107 R CB -0.843 29.367 30.300 -0.150 0.000 0.867 107 R HN 0.500 nan 8.270 nan 0.000 0.441 108 Q N 1.290 121.010 119.800 -0.133 0.000 1.998 108 Q HA -0.233 4.107 4.340 -0.000 0.000 0.209 108 Q C 2.565 178.504 176.000 -0.100 0.000 1.002 108 Q CA 2.533 58.285 55.803 -0.086 0.000 0.858 108 Q CB -0.461 28.239 28.738 -0.064 0.000 0.932 108 Q HN 0.676 nan 8.270 nan 0.000 0.416 109 S N 0.722 116.347 115.700 -0.126 0.000 2.365 109 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 109 S C 2.094 176.616 174.600 -0.129 0.000 1.039 109 S CA 1.400 59.528 58.200 -0.120 0.000 1.033 109 S CB -0.756 62.361 63.200 -0.138 0.000 0.887 109 S HN 0.321 nan 8.310 nan 0.000 0.447 110 I N 1.864 122.325 120.570 -0.181 0.000 2.099 110 I HA -0.150 4.020 4.170 -0.000 0.000 0.239 110 I C 2.844 178.898 176.117 -0.105 0.000 1.066 110 I CA 1.602 62.798 61.300 -0.173 0.000 1.324 110 I CB -0.449 37.391 38.000 -0.267 0.000 1.037 110 I HN 0.245 nan 8.210 nan 0.000 0.401 111 K N 1.097 121.442 120.400 -0.093 0.000 2.442 111 K HA -0.195 4.125 4.320 -0.000 0.000 0.199 111 K C 2.084 178.663 176.600 -0.035 0.000 1.044 111 K CA 1.189 57.450 56.287 -0.044 0.000 0.941 111 K CB -0.057 32.426 32.500 -0.028 0.000 0.759 111 K HN 0.118 nan 8.250 nan 0.000 0.472 112 R N 0.756 121.227 120.500 -0.049 0.000 2.140 112 R HA 0.045 4.385 4.340 -0.000 0.000 0.213 112 R C 2.263 178.544 176.300 -0.032 0.000 1.059 112 R CA 0.613 56.691 56.100 -0.037 0.000 1.000 112 R CB -0.293 29.981 30.300 -0.043 0.000 0.910 112 R HN 0.293 nan 8.270 nan 0.000 0.455 113 L N -0.543 120.655 121.223 -0.041 0.000 2.551 113 L HA 0.052 4.392 4.340 -0.000 0.000 0.228 113 L C 0.954 177.812 176.870 -0.021 0.000 1.153 113 L CA 1.032 55.852 54.840 -0.034 0.000 0.851 113 L CB -0.031 42.000 42.059 -0.046 0.000 0.959 113 L HN -0.018 nan 8.230 nan 0.000 0.451 114 K N 1.254 121.644 120.400 -0.016 0.000 2.118 114 K HA -0.023 4.297 4.320 -0.000 0.000 0.214 114 K C 1.518 178.118 176.600 0.000 0.000 1.023 114 K CA 1.211 57.496 56.287 -0.003 0.000 0.948 114 K CB -0.890 31.612 32.500 0.003 0.000 0.851 114 K HN 0.421 nan 8.250 nan 0.000 0.455 115 D N 1.266 121.667 120.400 0.001 0.000 2.417 115 D HA -0.153 4.487 4.640 -0.000 0.000 0.225 115 D C 1.517 177.821 176.300 0.006 0.000 0.983 115 D CA 0.697 54.700 54.000 0.005 0.000 0.949 115 D CB -0.320 40.482 40.800 0.004 0.000 0.879 115 D HN 0.138 nan 8.370 nan 0.000 0.520 116 L N -0.595 120.629 121.223 0.001 0.000 2.537 116 L HA 0.113 4.453 4.340 -0.000 0.000 0.224 116 L C 2.248 179.119 176.870 0.002 0.000 1.065 116 L CA 0.031 54.873 54.840 0.002 0.000 0.860 116 L CB 0.179 42.235 42.059 -0.006 0.000 1.086 116 L HN -0.148 nan 8.230 nan 0.000 0.482 117 E N -0.313 119.885 120.200 -0.003 0.000 2.130 117 E HA -0.278 4.071 4.350 -0.000 0.000 0.196 117 E C 1.782 178.380 176.600 -0.003 0.000 0.998 117 E CA 1.900 58.295 56.400 -0.009 0.000 0.806 117 E CB -0.134 29.562 29.700 -0.007 0.000 0.738 117 E HN 0.499 nan 8.360 nan 0.000 0.459 118 T N -0.721 113.840 114.554 0.012 0.000 3.139 118 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 118 T C 1.516 176.247 174.700 0.050 0.000 1.164 118 T CA 0.426 62.542 62.100 0.027 0.000 1.075 118 T CB 0.113 68.999 68.868 0.030 0.000 0.904 118 T HN -0.070 nan 8.240 nan 0.000 0.540 119 Q N 1.657 121.481 119.800 0.041 0.000 1.723 119 Q HA -0.040 4.300 4.340 -0.000 0.000 0.363 119 Q C 2.645 178.714 176.000 0.116 0.000 0.987 119 Q CA 1.900 57.753 55.803 0.083 0.000 0.896 119 Q CB -1.329 27.438 28.738 0.048 0.000 0.941 119 Q HN 0.569 nan 8.270 nan 0.000 0.410 120 S N -0.113 115.530 115.700 -0.095 0.000 2.383 120 S HA -0.140 4.330 4.470 -0.000 0.000 0.227 120 S C 1.709 176.111 174.600 -0.331 0.000 1.026 120 S CA 1.352 59.212 58.200 -0.567 0.000 0.981 120 S CB -0.042 62.771 63.200 -0.645 0.000 0.818 120 S HN 0.342 nan 8.310 nan 0.000 0.472 121 Q N 0.826 120.546 119.800 -0.133 0.000 1.942 121 Q HA -0.092 4.247 4.340 -0.000 0.000 0.203 121 Q C -0.146 175.869 176.000 0.024 0.000 0.987 121 Q CA 1.566 57.333 55.803 -0.059 0.000 0.844 121 Q CB -0.619 28.096 28.738 -0.037 0.000 0.911 121 Q HN 0.517 nan 8.270 nan 0.000 0.423 122 D N -0.954 119.478 120.400 0.053 0.000 2.377 122 D HA 0.223 4.863 4.640 -0.000 0.000 0.245 122 D C -0.148 176.240 176.300 0.146 0.000 1.196 122 D CA 0.433 54.480 54.000 0.078 0.000 0.962 122 D CB 0.516 41.349 40.800 0.055 0.000 1.127 122 D HN 0.375 nan 8.370 nan 0.000 0.471 123 G N -0.531 108.336 108.800 0.111 0.000 3.003 123 G HA2 0.195 4.155 3.960 -0.000 0.000 0.266 123 G HA3 0.195 4.155 3.960 -0.000 0.000 0.266 123 G C 0.718 175.662 174.900 0.073 0.000 0.755 123 G CA 0.181 45.342 45.100 0.103 0.000 2.061 123 G HN 0.527 nan 8.290 nan 0.000 0.599 124 T N -1.788 112.842 114.554 0.128 0.000 3.048 124 T HA 0.039 4.389 4.350 -0.000 0.000 0.254 124 T C 1.787 176.538 174.700 0.086 0.000 0.942 124 T CA 0.308 62.456 62.100 0.080 0.000 0.931 124 T CB -0.394 68.525 68.868 0.084 0.000 1.220 124 T HN 0.410 nan 8.240 nan 0.000 0.503 125 F N 2.132 122.081 119.950 -0.002 0.000 2.699 125 F HA 0.317 4.844 4.527 -0.000 0.000 0.298 125 F C 1.146 176.944 175.800 -0.002 0.000 1.154 125 F CA 0.146 58.144 58.000 -0.002 0.000 1.457 125 F CB -0.610 38.388 39.000 -0.003 0.000 1.106 125 F HN -0.027 nan 8.300 nan 0.000 0.585 126 D N 1.514 121.488 120.400 -0.710 0.000 2.351 126 D HA -0.117 4.522 4.640 -0.000 0.000 0.216 126 D C 0.705 176.794 176.300 -0.352 0.000 0.968 126 D CA 0.845 54.429 54.000 -0.694 0.000 0.899 126 D CB -0.113 40.453 40.800 -0.390 0.000 0.907 126 D HN 0.594 nan 8.370 nan 0.000 0.514 127 K N 0.388 120.661 120.400 -0.212 0.000 2.118 127 K HA 0.342 4.662 4.320 -0.000 0.000 0.264 127 K C -0.069 176.479 176.600 -0.087 0.000 1.000 127 K CA -0.831 55.388 56.287 -0.113 0.000 0.929 127 K CB 1.600 34.065 32.500 -0.058 0.000 1.021 127 K HN -0.208 nan 8.250 nan 0.000 0.463 128 L N 1.282 122.470 121.223 -0.059 0.000 0.616 128 L HA -0.172 4.167 4.340 -0.000 0.000 0.357 128 L C 0.357 177.203 176.870 -0.039 0.000 1.004 128 L CA 1.120 55.940 54.840 -0.034 0.000 1.223 128 L CB -1.650 40.403 42.059 -0.009 0.000 0.132 128 L HN 1.271 nan 8.230 nan 0.000 0.117 129 T N 2.427 116.967 114.554 -0.024 0.000 2.709 129 T HA 0.003 4.353 4.350 -0.000 0.000 0.345 129 T C 0.748 175.448 174.700 0.001 0.000 1.086 129 T CA -0.207 61.883 62.100 -0.017 0.000 1.084 129 T CB 0.306 69.171 68.868 -0.006 0.000 1.000 129 T HN 0.441 nan 8.240 nan 0.000 0.549 130 K N 2.790 123.197 120.400 0.010 0.000 2.079 130 K HA 0.136 4.456 4.320 -0.000 0.000 0.255 130 K C 0.648 177.276 176.600 0.046 0.000 1.114 130 K CA 0.193 56.507 56.287 0.044 0.000 1.056 130 K CB 0.044 32.570 32.500 0.043 0.000 1.176 130 K HN 0.651 nan 8.250 nan 0.000 0.353 131 K N 0.899 121.332 120.400 0.055 0.000 2.387 131 K HA -0.127 4.192 4.320 -0.000 0.000 0.166 131 K C 1.385 178.013 176.600 0.047 0.000 2.438 131 K CA 0.524 56.837 56.287 0.043 0.000 1.319 131 K CB -0.029 32.487 32.500 0.027 0.000 2.710 131 K HN 0.268 nan 8.250 nan 0.000 0.450 132 E N 2.252 122.480 120.200 0.046 0.000 2.114 132 E HA -0.147 4.203 4.350 -0.000 0.000 0.199 132 E C 1.549 178.189 176.600 0.066 0.000 1.008 132 E CA 2.542 58.969 56.400 0.045 0.000 0.810 132 E CB -0.401 29.321 29.700 0.037 0.000 0.739 132 E HN 0.344 nan 8.360 nan 0.000 0.456 133 A N 1.186 124.072 122.820 0.110 0.000 1.894 133 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 133 A C 2.479 180.099 177.584 0.061 0.000 1.237 133 A CA 2.299 54.417 52.037 0.135 0.000 0.660 133 A CB -1.326 17.804 19.000 0.218 0.000 0.835 133 A HN 0.422 nan 8.150 nan 0.000 0.461 134 L N -1.396 119.854 121.223 0.045 0.000 2.103 134 L HA -0.313 4.027 4.340 -0.000 0.000 0.215 134 L C 2.911 179.791 176.870 0.016 0.000 1.080 134 L CA 1.627 56.479 54.840 0.020 0.000 0.764 134 L CB -0.549 41.522 42.059 0.019 0.000 0.890 134 L HN 0.453 nan 8.230 nan 0.000 0.435 135 M N -0.887 118.726 119.600 0.023 0.000 2.067 135 M HA -0.180 4.300 4.480 -0.000 0.000 0.260 135 M C 2.357 178.665 176.300 0.014 0.000 1.069 135 M CA 1.814 57.125 55.300 0.017 0.000 1.117 135 M CB -1.015 31.596 32.600 0.019 0.000 1.334 135 M HN 0.221 nan 8.290 nan 0.000 0.407 136 R N -0.416 120.097 120.500 0.021 0.000 2.161 136 R HA -0.034 4.306 4.340 -0.000 0.000 0.213 136 R C 2.226 178.529 176.300 0.005 0.000 1.055 136 R CA 1.657 57.767 56.100 0.016 0.000 0.996 136 R CB -0.403 29.915 30.300 0.029 0.000 0.901 136 R HN 0.550 nan 8.270 nan 0.000 0.456 137 T N -0.295 114.261 114.554 0.003 0.000 2.904 137 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 137 T C 1.942 176.630 174.700 -0.019 0.000 1.059 137 T CA 0.955 63.044 62.100 -0.019 0.000 1.137 137 T CB -0.171 68.675 68.868 -0.036 0.000 0.879 137 T HN 0.344 nan 8.240 nan 0.000 0.467 138 R N 1.013 121.507 120.500 -0.010 0.000 2.090 138 R HA 0.032 4.372 4.340 -0.000 0.000 0.228 138 R C 2.409 178.703 176.300 -0.010 0.000 1.110 138 R CA 1.141 57.236 56.100 -0.009 0.000 0.973 138 R CB -0.492 29.807 30.300 -0.002 0.000 0.869 138 R HN 0.273 nan 8.270 nan 0.000 0.440 139 E N 1.586 121.781 120.200 -0.009 0.000 2.049 139 E HA -0.192 4.158 4.350 -0.000 0.000 0.198 139 E C 2.048 178.637 176.600 -0.019 0.000 1.007 139 E CA 1.597 57.990 56.400 -0.012 0.000 0.809 139 E CB -0.164 29.530 29.700 -0.010 0.000 0.749 139 E HN 0.414 nan 8.360 nan 0.000 0.450 140 L N 1.213 122.424 121.223 -0.021 0.000 2.012 140 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 140 L C 2.720 179.570 176.870 -0.032 0.000 1.073 140 L CA 1.458 56.282 54.840 -0.028 0.000 0.748 140 L CB -0.566 41.477 42.059 -0.028 0.000 0.891 140 L HN 0.133 nan 8.230 nan 0.000 0.431 141 E N 1.022 121.203 120.200 -0.030 0.000 2.119 141 E HA -0.349 4.001 4.350 -0.000 0.000 0.221 141 E C 2.073 178.649 176.600 -0.040 0.000 1.062 141 E CA 2.649 59.028 56.400 -0.035 0.000 0.894 141 E CB -0.112 29.573 29.700 -0.025 0.000 0.785 141 E HN 0.633 nan 8.360 nan 0.000 0.472 142 K N 0.229 120.615 120.400 -0.023 0.000 2.001 142 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 142 K C 2.690 179.276 176.600 -0.024 0.000 1.048 142 K CA 1.298 57.580 56.287 -0.009 0.000 0.932 142 K CB -0.716 31.790 32.500 0.011 0.000 0.715 142 K HN 0.076 nan 8.250 nan 0.000 0.437 143 L N 1.672 122.875 121.223 -0.035 0.000 1.997 143 L HA -0.330 4.010 4.340 -0.000 0.000 0.227 143 L C 2.645 179.478 176.870 -0.062 0.000 1.087 143 L CA 2.078 56.887 54.840 -0.053 0.000 0.797 143 L CB -0.617 41.411 42.059 -0.052 0.000 0.902 143 L HN 0.342 nan 8.230 nan 0.000 0.441 144 E N -0.263 119.905 120.200 -0.054 0.000 2.033 144 E HA -0.295 4.055 4.350 -0.000 0.000 0.199 144 E C 1.875 178.435 176.600 -0.067 0.000 1.011 144 E CA 1.942 58.313 56.400 -0.049 0.000 0.815 144 E CB -0.454 29.227 29.700 -0.031 0.000 0.755 144 E HN 0.471 nan 8.360 nan 0.000 0.451 145 N N -0.185 118.457 118.700 -0.096 0.000 2.091 145 N HA -0.226 4.513 4.740 -0.000 0.000 0.193 145 N C 1.856 177.336 175.510 -0.050 0.000 1.021 145 N CA 1.653 54.592 53.050 -0.185 0.000 0.862 145 N CB 0.029 38.241 38.487 -0.457 0.000 1.018 145 N HN 0.235 nan 8.380 nan 0.000 0.429 146 S N 0.458 116.160 115.700 0.003 0.000 2.362 146 S HA -0.011 4.459 4.470 -0.000 0.000 0.221 146 S C 1.346 175.862 174.600 -0.139 0.000 1.032 146 S CA 0.447 58.647 58.200 -0.000 0.000 0.973 146 S CB -0.455 62.734 63.200 -0.020 0.000 0.849 146 S HN 0.245 nan 8.310 nan 0.000 0.465 147 L N 2.424 123.553 121.223 -0.157 0.000 2.939 147 L HA 0.412 4.752 4.340 -0.000 0.000 0.239 147 L C 1.944 178.676 176.870 -0.230 0.000 1.325 147 L CA -0.248 54.471 54.840 -0.202 0.000 1.170 147 L CB -1.132 40.827 42.059 -0.166 0.000 1.538 147 L HN 0.424 nan 8.230 nan 0.000 0.452 148 G N 0.996 109.558 108.800 -0.397 0.000 2.771 148 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.214 148 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.214 148 G C 0.922 175.477 174.900 -0.575 0.000 1.331 148 G CA 0.528 45.232 45.100 -0.661 0.000 0.812 148 G HN 0.533 nan 8.290 nan 0.000 0.628 149 G N -0.369 107.840 108.800 -0.984 0.000 2.639 149 G HA2 0.473 4.433 3.960 -0.000 0.000 0.312 149 G HA3 0.473 4.433 3.960 -0.000 0.000 0.312 149 G C 0.069 175.147 174.900 0.296 0.000 0.911 149 G CA 0.072 45.206 45.100 0.057 0.000 1.410 149 G HN 0.684 nan 8.290 nan 0.000 0.469 150 I N 0.227 121.022 120.570 0.374 0.000 5.390 150 I HA 0.099 4.269 4.170 -0.000 0.000 0.377 150 I C 1.896 178.152 176.117 0.233 0.000 1.000 150 I CA -0.093 61.311 61.300 0.173 0.000 1.665 150 I CB -0.346 37.609 38.000 -0.076 0.000 2.407 150 I HN 0.393 nan 8.210 nan 0.000 0.791 151 K N 1.542 122.057 120.400 0.192 0.000 2.097 151 K HA -0.287 4.033 4.320 -0.000 0.000 0.214 151 K C 1.182 177.898 176.600 0.195 0.000 1.052 151 K CA 2.906 59.276 56.287 0.139 0.000 0.932 151 K CB -0.139 32.427 32.500 0.110 0.000 0.716 151 K HN 0.546 nan 8.250 nan 0.000 0.455 152 D N 0.161 120.755 120.400 0.324 0.000 2.123 152 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 152 D C 1.336 177.867 176.300 0.385 0.000 0.976 152 D CA 0.499 54.688 54.000 0.315 0.000 0.831 152 D CB -0.376 40.563 40.800 0.231 0.000 0.974 152 D HN 0.341 nan 8.370 nan 0.000 0.469 153 M N 0.570 120.487 119.600 0.529 0.000 2.247 153 M HA 0.173 4.653 4.480 -0.000 0.000 0.318 153 M C 0.578 176.982 176.300 0.172 0.000 1.054 153 M CA 1.188 56.559 55.300 0.117 0.000 1.117 153 M CB 0.652 32.969 32.600 -0.472 0.000 1.515 153 M HN 0.119 nan 8.290 nan 0.000 0.442 154 G N 1.378 110.280 108.800 0.171 0.000 4.802 154 G HA2 0.412 4.372 3.960 -0.000 0.000 0.238 154 G HA3 0.412 4.372 3.960 -0.000 0.000 0.238 154 G C -0.091 174.854 174.900 0.074 0.000 0.974 154 G CA 0.145 45.397 45.100 0.252 0.000 0.798 154 G HN 0.990 nan 8.290 nan 0.000 0.301 155 G N 0.301 109.034 108.800 -0.113 0.000 2.607 155 G HA2 0.623 4.583 3.960 -0.000 0.000 0.162 155 G HA3 0.623 4.583 3.960 -0.000 0.000 0.162 155 G C -0.233 174.218 174.900 -0.748 0.000 1.583 155 G CA 0.466 45.284 45.100 -0.470 0.000 0.779 155 G HN 0.979 nan 8.290 nan 0.000 0.747 156 L N -2.284 118.706 121.223 -0.389 0.000 2.720 156 L HA 0.683 5.022 4.340 -0.000 0.000 0.261 156 L C -2.834 173.948 176.870 -0.147 0.000 1.046 156 L CA -2.014 52.634 54.840 -0.319 0.000 0.886 156 L CB 1.494 43.359 42.059 -0.324 0.000 1.493 156 L HN 0.231 nan 8.230 nan 0.000 0.407 157 P HA 0.241 nan 4.420 nan 0.000 0.306 157 P C -1.027 176.265 177.300 -0.013 0.000 1.301 157 P CA 0.304 63.385 63.100 -0.031 0.000 0.744 157 P CB 0.954 32.668 31.700 0.023 0.000 1.400 158 D N -3.044 117.372 120.400 0.026 0.000 2.006 158 D HA 0.260 4.900 4.640 -0.000 0.000 0.470 158 D C -0.255 176.090 176.300 0.075 0.000 0.943 158 D CA 0.237 54.259 54.000 0.037 0.000 0.970 158 D CB 0.732 41.552 40.800 0.033 0.000 1.599 158 D HN 0.468 nan 8.370 nan 0.000 0.516 159 A N 1.482 124.365 122.820 0.105 0.000 2.001 159 A HA 0.363 4.683 4.320 -0.000 0.000 0.259 159 A C -0.667 177.070 177.584 0.254 0.000 1.410 159 A CA -0.727 51.438 52.037 0.214 0.000 1.208 159 A CB -0.964 18.207 19.000 0.285 0.000 1.163 159 A HN 0.069 nan 8.150 nan 0.000 0.651 160 L N -0.987 120.355 121.223 0.197 0.000 2.485 160 L HA 0.789 5.128 4.340 -0.000 0.000 0.275 160 L C -0.215 176.845 176.870 0.316 0.000 1.207 160 L CA 0.094 55.057 54.840 0.205 0.000 0.855 160 L CB -0.233 41.935 42.059 0.181 0.000 1.114 160 L HN 0.456 nan 8.230 nan 0.000 0.485 161 F N 3.645 123.647 119.950 0.087 0.000 2.646 161 F HA 0.589 5.115 4.527 -0.000 0.000 0.364 161 F C -0.421 175.547 175.800 0.280 0.000 1.137 161 F CA -0.907 57.172 58.000 0.132 0.000 1.085 161 F CB 1.261 40.121 39.000 -0.234 0.000 1.331 161 F HN 0.543 nan 8.300 nan 0.000 0.472 162 V N 6.904 127.034 119.914 0.360 0.000 3.036 162 V HA 0.299 4.419 4.120 -0.000 0.000 0.308 162 V C 0.603 176.938 176.094 0.403 0.000 1.070 162 V CA 0.004 62.530 62.300 0.376 0.000 1.056 162 V CB 1.663 33.595 31.823 0.182 0.000 1.084 162 V HN 0.826 nan 8.190 nan 0.000 0.471 163 I N 2.062 122.847 120.570 0.359 0.000 2.641 163 I HA 0.171 4.341 4.170 -0.000 0.000 0.232 163 I C 1.357 177.607 176.117 0.222 0.000 1.060 163 I CA 1.062 62.548 61.300 0.311 0.000 1.417 163 I CB -0.226 37.910 38.000 0.225 0.000 1.227 163 I HN 0.769 nan 8.210 nan 0.000 0.434 164 D N 1.234 121.753 120.400 0.197 0.000 2.767 164 D HA 0.174 4.814 4.640 -0.000 0.000 0.231 164 D C 1.470 177.867 176.300 0.161 0.000 1.105 164 D CA 0.661 54.774 54.000 0.188 0.000 1.024 164 D CB 0.422 41.359 40.800 0.227 0.000 1.123 164 D HN 0.465 nan 8.370 nan 0.000 0.470 165 A N 2.497 125.393 122.820 0.127 0.000 1.883 165 A HA -0.347 3.973 4.320 -0.000 0.000 0.222 165 A C 1.960 179.592 177.584 0.080 0.000 1.339 165 A CA 2.306 54.395 52.037 0.087 0.000 0.692 165 A CB -0.761 18.282 19.000 0.071 0.000 0.845 165 A HN 0.511 nan 8.150 nan 0.000 0.467 166 D N -2.033 118.410 120.400 0.073 0.000 2.156 166 D HA -0.252 4.388 4.640 -0.000 0.000 0.190 166 D C 1.825 178.159 176.300 0.057 0.000 0.998 166 D CA 2.186 56.199 54.000 0.022 0.000 0.842 166 D CB -0.401 40.425 40.800 0.042 0.000 0.974 166 D HN 0.717 nan 8.370 nan 0.000 0.447 167 H N 0.795 119.879 119.070 0.024 0.000 2.265 167 H HA -0.072 4.484 4.556 -0.000 0.000 0.295 167 H C 1.045 176.375 175.328 0.002 0.000 1.084 167 H CA 2.166 58.225 56.048 0.019 0.000 1.261 167 H CB -0.317 29.461 29.762 0.027 0.000 1.360 167 H HN 0.231 nan 8.280 nan 0.000 0.487 168 E N -0.056 119.999 120.200 -0.241 0.000 2.405 168 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 168 E C 1.052 177.482 176.600 -0.282 0.000 1.149 168 E CA 0.325 56.509 56.400 -0.360 0.000 0.933 168 E CB -0.335 29.290 29.700 -0.126 0.000 1.028 168 E HN 0.655 nan 8.360 nan 0.000 0.487 169 H N 1.951 120.847 119.070 -0.289 0.000 2.319 169 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 169 H C 1.779 176.928 175.328 -0.297 0.000 1.092 169 H CA 1.345 57.261 56.048 -0.221 0.000 1.302 169 H CB 0.090 29.767 29.762 -0.142 0.000 1.373 169 H HN 0.123 nan 8.280 nan 0.000 0.497 170 I N 0.605 120.938 120.570 -0.395 0.000 2.502 170 I HA -0.211 3.959 4.170 -0.000 0.000 0.258 170 I C 2.346 177.987 176.117 -0.793 0.000 1.172 170 I CA 1.312 62.314 61.300 -0.497 0.000 1.430 170 I CB -1.665 36.102 38.000 -0.387 0.000 1.086 170 I HN 0.379 nan 8.210 nan 0.000 0.440 171 A N 0.043 122.233 122.820 -1.050 0.000 2.206 171 A HA 0.034 4.354 4.320 -0.000 0.000 0.211 171 A C 2.183 179.525 177.584 -0.404 0.000 1.158 171 A CA 0.625 51.867 52.037 -1.327 0.000 0.761 171 A CB -0.372 17.801 19.000 -1.379 0.000 0.801 171 A HN 0.427 nan 8.150 nan 0.000 0.473 172 I N -1.715 118.650 120.570 -0.341 0.000 3.854 172 I HA -0.012 4.158 4.170 -0.000 0.000 0.312 172 I C 2.152 178.163 176.117 -0.176 0.000 1.273 172 I CA 0.027 61.220 61.300 -0.177 0.000 1.298 172 I CB -0.010 37.901 38.000 -0.148 0.000 1.071 172 I HN 0.073 nan 8.210 nan 0.000 0.428 173 K N 1.995 122.238 120.400 -0.260 0.000 2.107 173 K HA -0.232 4.088 4.320 -0.000 0.000 0.211 173 K C 1.813 178.380 176.600 -0.056 0.000 1.049 173 K CA 2.017 58.195 56.287 -0.182 0.000 0.927 173 K CB -0.068 32.335 32.500 -0.161 0.000 0.714 173 K HN 0.445 nan 8.250 nan 0.000 0.452 174 E N -0.125 120.085 120.200 0.017 0.000 2.107 174 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 174 E C 2.006 178.631 176.600 0.043 0.000 0.982 174 E CA 0.999 57.439 56.400 0.067 0.000 0.809 174 E CB -0.522 29.271 29.700 0.154 0.000 0.756 174 E HN 0.270 nan 8.360 nan 0.000 0.459 175 A N 2.632 125.470 122.820 0.031 0.000 1.845 175 A HA -0.268 4.052 4.320 -0.000 0.000 0.215 175 A C 1.992 179.577 177.584 0.001 0.000 1.195 175 A CA 1.940 53.991 52.037 0.023 0.000 0.616 175 A CB -1.172 17.839 19.000 0.018 0.000 0.832 175 A HN 0.401 nan 8.150 nan 0.000 0.443 176 N N 0.716 119.404 118.700 -0.020 0.000 2.247 176 N HA -0.235 4.505 4.740 -0.000 0.000 0.189 176 N C 1.695 177.195 175.510 -0.015 0.000 1.009 176 N CA 1.357 54.393 53.050 -0.023 0.000 0.872 176 N CB -0.389 38.076 38.487 -0.037 0.000 0.980 176 N HN 0.708 nan 8.380 nan 0.000 0.436 177 N N 1.190 119.885 118.700 -0.009 0.000 2.047 177 N HA -0.118 4.622 4.740 -0.000 0.000 0.193 177 N C 1.400 176.909 175.510 -0.002 0.000 1.055 177 N CA 1.128 54.176 53.050 -0.003 0.000 0.847 177 N CB -0.080 38.411 38.487 0.006 0.000 1.038 177 N HN 0.057 nan 8.380 nan 0.000 0.427 178 L N -0.238 120.987 121.223 0.003 0.000 1.948 178 L HA 0.020 4.360 4.340 -0.000 0.000 0.212 178 L C 1.866 178.735 176.870 -0.001 0.000 1.074 178 L CA 2.485 57.325 54.840 -0.000 0.000 0.753 178 L CB -1.757 40.302 42.059 0.001 0.000 0.888 178 L HN 0.667 nan 8.230 nan 0.000 0.432 179 G N -1.729 107.073 108.800 0.003 0.000 2.276 179 G HA2 -0.113 3.846 3.960 -0.000 0.000 0.177 179 G HA3 -0.113 3.846 3.960 -0.000 0.000 0.177 179 G C 0.154 175.066 174.900 0.020 0.000 1.017 179 G CA -0.539 44.563 45.100 0.004 0.000 0.750 179 G HN 0.075 nan 8.290 nan 0.000 0.506 180 I N 1.616 122.202 120.570 0.025 0.000 2.752 180 I HA 0.177 4.347 4.170 -0.000 0.000 0.289 180 I C -1.772 174.373 176.117 0.046 0.000 1.197 180 I CA -2.444 58.881 61.300 0.041 0.000 1.432 180 I CB -0.317 37.709 38.000 0.044 0.000 1.359 180 I HN -0.098 nan 8.210 nan 0.000 0.571 181 P HA 0.013 nan 4.420 nan 0.000 0.261 181 P C -0.643 176.500 177.300 -0.261 0.000 1.173 181 P CA 0.309 63.400 63.100 -0.015 0.000 0.760 181 P CB 0.408 32.043 31.700 -0.109 0.000 0.783 182 V N 5.511 125.243 119.914 -0.303 0.000 2.444 182 V HA 0.471 4.590 4.120 -0.000 0.000 0.294 182 V C -0.421 175.413 176.094 -0.435 0.000 1.022 182 V CA -0.342 61.807 62.300 -0.252 0.000 0.850 182 V CB 0.724 32.511 31.823 -0.061 0.000 0.992 182 V HN 0.290 nan 8.190 nan 0.000 0.426 183 F N 2.546 122.355 119.950 -0.235 0.000 2.532 183 F HA 0.967 5.494 4.527 -0.000 0.000 0.321 183 F C 0.257 175.456 175.800 -1.002 0.000 1.089 183 F CA -0.958 56.749 58.000 -0.487 0.000 0.926 183 F CB 2.125 40.795 39.000 -0.551 0.000 1.168 183 F HN 0.679 nan 8.300 nan 0.000 0.459 184 A N 1.931 124.430 122.820 -0.536 0.000 2.569 184 A HA 0.666 4.985 4.320 -0.000 0.000 0.292 184 A C -1.206 176.358 177.584 -0.033 0.000 1.032 184 A CA -0.963 50.825 52.037 -0.415 0.000 0.669 184 A CB 0.800 19.705 19.000 -0.159 0.000 1.290 184 A HN 0.882 nan 8.150 nan 0.000 0.422 185 I N 0.224 120.873 120.570 0.132 0.000 2.471 185 I HA 0.595 4.764 4.170 -0.000 0.000 0.286 185 I C 0.074 176.292 176.117 0.169 0.000 1.079 185 I CA -0.731 60.703 61.300 0.223 0.000 1.398 185 I CB 1.025 39.197 38.000 0.286 0.000 1.403 185 I HN 0.614 nan 8.210 nan 0.000 0.530 186 V N 2.792 122.806 119.914 0.166 0.000 2.407 186 V HA 0.462 4.581 4.120 -0.000 0.000 0.291 186 V C -0.136 176.080 176.094 0.204 0.000 1.018 186 V CA -0.610 61.786 62.300 0.160 0.000 0.842 186 V CB 1.257 33.162 31.823 0.136 0.000 0.996 186 V HN 0.827 nan 8.190 nan 0.000 0.426 187 D N 3.515 124.038 120.400 0.206 0.000 2.206 187 D HA 0.049 4.689 4.640 -0.000 0.000 0.272 187 D C 1.619 178.064 176.300 0.242 0.000 1.196 187 D CA 1.139 55.280 54.000 0.235 0.000 1.012 187 D CB 1.407 42.351 40.800 0.241 0.000 1.139 187 D HN 0.852 nan 8.370 nan 0.000 0.522 188 T N -1.833 112.856 114.554 0.224 0.000 3.081 188 T HA -0.055 4.295 4.350 -0.000 0.000 0.255 188 T C 1.049 175.904 174.700 0.258 0.000 1.113 188 T CA 0.477 62.732 62.100 0.259 0.000 1.082 188 T CB -0.115 68.892 68.868 0.232 0.000 0.939 188 T HN 0.344 nan 8.240 nan 0.000 0.506 189 N N 0.487 119.291 118.700 0.172 0.000 2.184 189 N HA 0.162 4.902 4.740 -0.000 0.000 0.206 189 N C 0.371 175.917 175.510 0.061 0.000 1.151 189 N CA -0.243 52.874 53.050 0.111 0.000 0.878 189 N CB 0.229 38.768 38.487 0.087 0.000 1.014 189 N HN 0.289 nan 8.380 nan 0.000 0.512 190 S N 0.347 116.101 115.700 0.089 0.000 2.596 190 S HA 0.042 4.512 4.470 -0.000 0.000 0.260 190 S C -0.636 173.960 174.600 -0.008 0.000 1.336 190 S CA -0.156 58.072 58.200 0.046 0.000 0.993 190 S CB 0.372 63.627 63.200 0.091 0.000 0.923 190 S HN 0.303 nan 8.310 nan 0.000 0.567 191 D N 1.239 121.584 120.400 -0.091 0.000 2.485 191 D HA 0.370 5.010 4.640 -0.000 0.000 0.229 191 D C -2.111 174.154 176.300 -0.058 0.000 1.101 191 D CA -1.879 52.033 54.000 -0.147 0.000 0.906 191 D CB 0.886 41.430 40.800 -0.427 0.000 1.019 191 D HN 0.236 nan 8.370 nan 0.000 0.516 192 P HA 0.133 nan 4.420 nan 0.000 0.238 192 P C -0.756 176.559 177.300 0.024 0.000 1.714 192 P CA 0.113 63.240 63.100 0.045 0.000 0.908 192 P CB 0.630 32.397 31.700 0.111 0.000 1.893 193 D N -0.367 120.043 120.400 0.017 0.000 3.050 193 D HA 0.053 4.693 4.640 -0.000 0.000 0.281 193 D C 2.285 178.608 176.300 0.038 0.000 1.246 193 D CA 0.326 54.340 54.000 0.022 0.000 1.073 193 D CB -0.825 39.991 40.800 0.026 0.000 1.382 193 D HN 0.094 nan 8.370 nan 0.000 0.433 194 G N 1.144 110.009 108.800 0.109 0.000 2.446 194 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 194 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 194 G C 0.621 175.539 174.900 0.030 0.000 1.168 194 G CA 0.591 45.751 45.100 0.099 0.000 0.771 194 G HN 0.200 nan 8.290 nan 0.000 0.551 195 V N 2.446 122.379 119.914 0.032 0.000 2.446 195 V HA 0.124 4.244 4.120 -0.000 0.000 0.276 195 V C 0.480 176.542 176.094 -0.054 0.000 1.030 195 V CA 0.411 62.706 62.300 -0.009 0.000 1.033 195 V CB 1.037 32.860 31.823 -0.001 0.000 0.993 195 V HN 0.530 nan 8.190 nan 0.000 0.477 196 D N 2.517 122.859 120.400 -0.098 0.000 2.328 196 D HA 0.075 4.715 4.640 -0.000 0.000 0.226 196 D C -0.154 175.833 176.300 -0.522 0.000 1.066 196 D CA 0.219 54.062 54.000 -0.261 0.000 0.861 196 D CB -0.115 40.511 40.800 -0.291 0.000 0.912 196 D HN 0.453 nan 8.370 nan 0.000 0.521 197 F N 0.983 120.787 119.950 -0.243 0.000 2.686 197 F HA 0.204 4.730 4.527 -0.000 0.000 0.365 197 F C 0.093 175.841 175.800 -0.086 0.000 1.196 197 F CA -1.372 56.509 58.000 -0.199 0.000 1.198 197 F CB 1.428 40.175 39.000 -0.421 0.000 1.454 197 F HN -0.208 nan 8.300 nan 0.000 0.539 198 V N 6.115 126.043 119.914 0.022 0.000 2.617 198 V HA 0.283 4.403 4.120 -0.000 0.000 0.304 198 V C 0.006 176.131 176.094 0.052 0.000 1.040 198 V CA 0.430 62.733 62.300 0.004 0.000 1.149 198 V CB 0.128 31.905 31.823 -0.076 0.000 0.914 198 V HN 0.537 nan 8.190 nan 0.000 0.487 199 I N 5.276 125.883 120.570 0.060 0.000 2.564 199 I HA 0.380 4.549 4.170 -0.000 0.000 0.263 199 I C -2.617 173.590 176.117 0.151 0.000 1.298 199 I CA -1.304 60.086 61.300 0.150 0.000 1.157 199 I CB 1.247 39.487 38.000 0.401 0.000 1.461 199 I HN 0.403 nan 8.210 nan 0.000 0.463 200 P HA 0.353 nan 4.420 nan 0.000 0.335 200 P C 0.715 178.135 177.300 0.200 0.000 1.416 200 P CA 1.490 64.660 63.100 0.117 0.000 0.828 200 P CB 0.735 32.478 31.700 0.071 0.000 1.966 201 G N -0.477 108.452 108.800 0.215 0.000 2.145 201 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.203 201 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.203 201 G C -0.833 174.185 174.900 0.196 0.000 1.096 201 G CA 0.203 45.428 45.100 0.207 0.000 1.282 201 G HN 0.891 nan 8.290 nan 0.000 0.474 202 N N 0.560 119.362 118.700 0.169 0.000 3.343 202 N HA 0.192 4.931 4.740 -0.000 0.000 0.225 202 N C -0.043 175.537 175.510 0.117 0.000 1.096 202 N CA 0.486 53.639 53.050 0.170 0.000 1.040 202 N CB 0.964 39.531 38.487 0.133 0.000 1.611 202 N HN 0.530 nan 8.380 nan 0.000 0.689 203 D N 1.761 122.253 120.400 0.154 0.000 2.392 203 D HA -0.091 4.549 4.640 -0.000 0.000 0.228 203 D C -0.251 176.045 176.300 -0.007 0.000 1.003 203 D CA 1.056 55.120 54.000 0.107 0.000 0.917 203 D CB 0.399 41.289 40.800 0.150 0.000 0.890 203 D HN 0.482 nan 8.370 nan 0.000 0.532 204 D N 0.232 120.555 120.400 -0.128 0.000 2.730 204 D HA 0.538 5.178 4.640 -0.000 0.000 0.202 204 D C -0.211 176.001 176.300 -0.147 0.000 1.283 204 D CA 0.691 54.543 54.000 -0.247 0.000 1.159 204 D CB -0.171 40.215 40.800 -0.691 0.000 1.167 204 D HN 0.077 nan 8.370 nan 0.000 0.557 205 A N 0.569 123.300 122.820 -0.148 0.000 2.237 205 A HA -0.184 4.136 4.320 -0.000 0.000 0.281 205 A C 1.274 178.785 177.584 -0.123 0.000 1.414 205 A CA 0.059 52.002 52.037 -0.156 0.000 0.733 205 A CB -1.724 17.163 19.000 -0.188 0.000 1.168 205 A HN 0.513 nan 8.150 nan 0.000 0.347 206 I N -0.048 120.474 120.570 -0.079 0.000 2.358 206 I HA -0.293 3.877 4.170 -0.000 0.000 0.257 206 I C 2.176 178.253 176.117 -0.067 0.000 1.123 206 I CA 2.741 64.007 61.300 -0.056 0.000 1.393 206 I CB -0.406 37.579 38.000 -0.025 0.000 1.073 206 I HN 0.837 nan 8.210 nan 0.000 0.437 207 R N -0.099 120.345 120.500 -0.092 0.000 2.105 207 R HA 0.094 4.434 4.340 -0.000 0.000 0.214 207 R C 1.951 178.195 176.300 -0.093 0.000 1.091 207 R CA 0.918 56.968 56.100 -0.085 0.000 1.007 207 R CB -0.062 30.185 30.300 -0.087 0.000 0.912 207 R HN 0.278 nan 8.270 nan 0.000 0.450 208 A N 0.849 123.592 122.820 -0.128 0.000 2.259 208 A HA 0.036 4.356 4.320 -0.000 0.000 0.208 208 A C 1.805 179.318 177.584 -0.118 0.000 1.201 208 A CA 0.622 52.560 52.037 -0.164 0.000 0.824 208 A CB -0.329 18.495 19.000 -0.293 0.000 0.838 208 A HN 0.291 nan 8.150 nan 0.000 0.485 209 V N -3.259 116.605 119.914 -0.083 0.000 2.515 209 V HA -0.124 3.995 4.120 -0.000 0.000 0.250 209 V C 1.779 177.850 176.094 -0.040 0.000 1.058 209 V CA 2.601 64.872 62.300 -0.048 0.000 1.064 209 V CB -1.266 30.528 31.823 -0.048 0.000 0.675 209 V HN 0.377 nan 8.190 nan 0.000 0.461 210 T N -0.153 114.366 114.554 -0.058 0.000 3.014 210 T HA 0.354 4.704 4.350 -0.000 0.000 0.250 210 T C 1.654 176.326 174.700 -0.046 0.000 1.060 210 T CA 0.372 62.432 62.100 -0.066 0.000 1.040 210 T CB 0.153 68.973 68.868 -0.079 0.000 0.971 210 T HN 0.307 nan 8.240 nan 0.000 0.497 211 L N 0.445 121.639 121.223 -0.048 0.000 1.952 211 L HA -0.250 4.090 4.340 -0.000 0.000 0.231 211 L C 2.186 179.087 176.870 0.051 0.000 1.088 211 L CA 2.131 56.945 54.840 -0.044 0.000 0.802 211 L CB -0.647 41.330 42.059 -0.136 0.000 0.903 211 L HN 0.325 nan 8.230 nan 0.000 0.439 212 Y N -0.543 119.704 120.300 -0.088 0.000 2.403 212 Y HA -0.271 4.279 4.550 -0.000 0.000 0.291 212 Y C 2.474 178.363 175.900 -0.019 0.000 1.143 212 Y CA 0.284 58.376 58.100 -0.015 0.000 1.257 212 Y CB 0.274 38.784 38.460 0.082 0.000 0.984 212 Y HN 0.205 nan 8.280 nan 0.000 0.550 213 L N -0.092 121.153 121.223 0.037 0.000 2.141 213 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 213 L C 2.321 179.109 176.870 -0.137 0.000 1.094 213 L CA 2.085 56.847 54.840 -0.129 0.000 0.763 213 L CB -0.920 41.043 42.059 -0.160 0.000 0.908 213 L HN 0.144 nan 8.230 nan 0.000 0.437 214 G N -1.207 107.549 108.800 -0.074 0.000 2.421 214 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.217 214 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.217 214 G C 1.478 176.346 174.900 -0.053 0.000 1.143 214 G CA 0.421 45.481 45.100 -0.066 0.000 0.784 214 G HN 0.554 nan 8.290 nan 0.000 0.541 215 A N 0.131 122.936 122.820 -0.026 0.000 2.259 215 A HA 0.278 4.598 4.320 -0.000 0.000 0.212 215 A C 2.183 179.708 177.584 -0.098 0.000 1.178 215 A CA 1.211 53.238 52.037 -0.017 0.000 0.734 215 A CB -0.174 18.881 19.000 0.092 0.000 0.774 215 A HN 0.249 nan 8.150 nan 0.000 0.481 216 V N -1.144 118.686 119.914 -0.140 0.000 2.575 216 V HA -0.038 4.082 4.120 -0.000 0.000 0.242 216 V C 2.883 178.912 176.094 -0.107 0.000 1.045 216 V CA 1.158 63.348 62.300 -0.183 0.000 1.065 216 V CB -0.998 30.728 31.823 -0.162 0.000 0.717 216 V HN 0.521 nan 8.190 nan 0.000 0.467 217 A N 0.789 123.572 122.820 -0.061 0.000 1.927 217 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 217 A C 2.406 179.956 177.584 -0.056 0.000 1.185 217 A CA 2.551 54.560 52.037 -0.047 0.000 0.639 217 A CB -0.807 18.164 19.000 -0.048 0.000 0.820 217 A HN 0.585 nan 8.150 nan 0.000 0.451 218 A N -0.298 122.488 122.820 -0.057 0.000 1.845 218 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 218 A C 2.519 180.067 177.584 -0.059 0.000 1.195 218 A CA 3.042 55.050 52.037 -0.048 0.000 0.616 218 A CB -1.711 17.268 19.000 -0.035 0.000 0.832 218 A HN 0.968 nan 8.150 nan 0.000 0.443 219 T N -1.423 113.081 114.554 -0.083 0.000 2.680 219 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 219 T C 1.415 176.057 174.700 -0.097 0.000 1.033 219 T CA 1.809 63.849 62.100 -0.100 0.000 1.152 219 T CB -1.414 67.356 68.868 -0.164 0.000 0.859 219 T HN 0.175 nan 8.240 nan 0.000 0.452 220 V N 3.588 123.440 119.914 -0.102 0.000 4.563 220 V HA 0.046 4.166 4.120 -0.000 0.000 0.252 220 V C 2.491 178.551 176.094 -0.057 0.000 0.957 220 V CA 0.738 62.987 62.300 -0.084 0.000 0.781 220 V CB -0.545 31.231 31.823 -0.079 0.000 1.086 220 V HN 0.597 nan 8.190 nan 0.000 0.333 221 R N 1.362 121.833 120.500 -0.048 0.000 2.159 221 R HA -0.242 4.098 4.340 -0.000 0.000 0.249 221 R C 1.533 177.812 176.300 -0.035 0.000 1.136 221 R CA 2.275 58.352 56.100 -0.039 0.000 0.951 221 R CB -1.002 29.274 30.300 -0.040 0.000 0.876 221 R HN 0.612 nan 8.270 nan 0.000 0.440 222 E N 0.637 120.815 120.200 -0.037 0.000 2.528 222 E HA 0.129 4.479 4.350 -0.000 0.000 0.237 222 E C 0.356 176.938 176.600 -0.030 0.000 1.408 222 E CA 0.639 57.020 56.400 -0.031 0.000 1.571 222 E CB -0.154 29.527 29.700 -0.032 0.000 1.395 222 E HN 0.618 nan 8.360 nan 0.000 0.438 223 G N 0.138 108.920 108.800 -0.031 0.000 3.894 223 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.179 223 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.179 223 G C 1.047 175.933 174.900 -0.025 0.000 1.083 223 G CA 0.137 45.220 45.100 -0.028 0.000 0.841 223 G HN 0.297 nan 8.290 nan 0.000 0.598 224 R N -0.016 120.469 120.500 -0.025 0.000 2.107 224 R HA 0.592 4.932 4.340 -0.000 0.000 0.195 224 R C 1.020 177.312 176.300 -0.014 0.000 1.214 224 R CA 0.851 56.939 56.100 -0.019 0.000 1.129 224 R CB -0.475 29.812 30.300 -0.022 0.000 1.045 224 R HN 0.179 nan 8.270 nan 0.000 0.489 225 S N 0.000 115.691 115.700 -0.016 0.000 2.498 225 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 225 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 225 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517