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 2bjf_1_A DATA FIRST_RESID 2 DATA SEQUENCE CTGLALETKD GLHLFGRNMD IEYSFNQSII FIPRNFKCVN KSNKKELTTK DATA SEQUENCE YAVLGMGTIF DDYPTFADGM NEKGLGCAGL NFPVYVSYSK EDIEGKTNIP DATA SEQUENCE VYNFLLWVLA NFSSVEEVKE ALKNANIVDI PISENIPNTT LHWMISDITG DATA SEQUENCE KSIVVEQTKE KLNVFDNNIG VLTNSPTFDW HVANLNQYVG LRYNQVPEFK DATA SEQUENCE LGDQSLTALG QGTGLVGLPG DFTPASRFIR VAFLRDAMIK NDKDSIDLIE DATA SEQUENCE FFHILNNVAM VRGSTRTVEE KSDLTQYTSC MCLEKGIYYY NTYENNQINA DATA SEQUENCE IDMNKENLDG NEIKTYKYNK TLSINHVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 175.010 174.990 0.033 0.000 1.270 2 C CA 0.000 59.028 59.018 0.016 0.000 1.963 2 C CB 0.000 27.748 27.740 0.014 0.000 2.134 3 T N 1.453 116.001 114.554 -0.011 0.000 2.937 3 T HA 0.666 5.019 4.350 0.004 0.000 0.297 3 T C 0.075 174.727 174.700 -0.079 0.000 0.991 3 T CA -0.230 61.850 62.100 -0.034 0.000 0.990 3 T CB 1.740 70.575 68.868 -0.056 0.000 0.991 3 T HN 1.151 nan 8.240 nan 0.000 0.440 4 G N 1.787 110.547 108.800 -0.067 0.000 2.389 4 G HA2 0.695 4.657 3.960 0.004 0.000 0.317 4 G HA3 0.695 4.657 3.960 0.004 0.000 0.317 4 G C -1.420 173.424 174.900 -0.093 0.000 1.137 4 G CA -0.469 44.583 45.100 -0.081 0.000 0.870 4 G HN 0.618 nan 8.290 nan 0.000 0.496 5 L N 1.251 122.422 121.223 -0.087 0.000 2.493 5 L HA 0.809 5.152 4.340 0.004 0.000 0.265 5 L C -0.431 176.578 176.870 0.232 0.000 0.954 5 L CA -0.707 54.084 54.840 -0.081 0.000 0.844 5 L CB 1.987 43.754 42.059 -0.487 0.000 1.302 5 L HN 0.825 nan 8.230 nan 0.000 0.405 6 A N 4.604 127.579 122.820 0.259 0.000 2.331 6 A HA 0.873 5.196 4.320 0.004 0.000 0.320 6 A C -1.791 175.937 177.584 0.240 0.000 1.138 6 A CA -0.443 51.819 52.037 0.374 0.000 0.790 6 A CB 1.336 20.527 19.000 0.318 0.000 1.206 6 A HN 0.765 nan 8.150 nan 0.000 0.470 7 L N 1.139 122.535 121.223 0.287 0.000 2.493 7 L HA 0.459 4.801 4.340 0.004 0.000 0.265 7 L C -0.464 176.480 176.870 0.123 0.000 0.954 7 L CA -0.061 54.891 54.840 0.186 0.000 0.844 7 L CB 2.109 44.305 42.059 0.228 0.000 1.302 7 L HN 0.835 nan 8.230 nan 0.000 0.405 8 E N 2.055 122.272 120.200 0.028 0.000 2.227 8 E HA 0.447 4.800 4.350 0.004 0.000 0.282 8 E C -0.511 176.038 176.600 -0.085 0.000 1.015 8 E CA -0.427 55.896 56.400 -0.129 0.000 0.823 8 E CB 1.052 30.631 29.700 -0.201 0.000 1.081 8 E HN 0.716 nan 8.360 nan 0.000 0.396 9 T N 1.082 115.571 114.554 -0.108 0.000 2.816 9 T HA 0.108 4.461 4.350 0.004 0.000 0.282 9 T C 1.218 175.882 174.700 -0.060 0.000 0.993 9 T CA -0.283 61.784 62.100 -0.056 0.000 0.994 9 T CB 1.080 69.922 68.868 -0.042 0.000 1.025 9 T HN 0.634 nan 8.240 nan 0.000 0.529 10 K N 0.421 120.800 120.400 -0.035 0.000 2.211 10 K HA -0.139 4.183 4.320 0.004 0.000 0.204 10 K C 0.846 177.428 176.600 -0.030 0.000 1.047 10 K CA 1.657 57.926 56.287 -0.029 0.000 0.935 10 K CB -0.376 32.113 32.500 -0.019 0.000 0.728 10 K HN 0.758 nan 8.250 nan 0.000 0.452 11 D N -0.346 120.035 120.400 -0.033 0.000 2.427 11 D HA 0.116 4.758 4.640 0.004 0.000 0.224 11 D C 0.849 177.127 176.300 -0.037 0.000 1.157 11 D CA 0.267 54.252 54.000 -0.026 0.000 0.828 11 D CB 0.338 41.130 40.800 -0.014 0.000 0.974 11 D HN 0.425 nan 8.370 nan 0.000 0.498 12 G N 0.644 109.400 108.800 -0.073 0.000 2.148 12 G HA2 -0.277 3.685 3.960 0.004 0.000 0.254 12 G HA3 -0.277 3.685 3.960 0.004 0.000 0.254 12 G C 0.106 174.899 174.900 -0.179 0.000 0.981 12 G CA 0.281 45.313 45.100 -0.113 0.000 0.670 12 G HN 0.415 nan 8.290 nan 0.000 0.528 13 L N -0.274 120.859 121.223 -0.149 0.000 2.421 13 L HA 0.606 4.948 4.340 0.004 0.000 0.263 13 L C 0.523 177.248 176.870 -0.241 0.000 1.122 13 L CA -0.934 53.850 54.840 -0.092 0.000 0.804 13 L CB 0.798 42.854 42.059 -0.006 0.000 1.150 13 L HN 0.186 nan 8.230 nan 0.000 0.457 14 H N 1.854 120.948 119.070 0.039 0.000 2.551 14 H HA 0.480 5.037 4.556 0.002 0.000 0.321 14 H C -0.759 174.609 175.328 0.067 0.000 1.028 14 H CA -0.391 55.689 56.048 0.054 0.000 1.215 14 H CB 1.065 30.852 29.762 0.041 0.000 1.414 14 H HN 0.297 nan 8.280 nan 0.000 0.480 15 L N 3.759 125.073 121.223 0.151 0.000 2.307 15 L HA 0.431 4.773 4.340 0.004 0.000 0.282 15 L C -0.830 176.169 176.870 0.215 0.000 1.051 15 L CA -0.701 54.172 54.840 0.055 0.000 0.804 15 L CB 0.872 42.867 42.059 -0.106 0.000 1.197 15 L HN 0.473 nan 8.230 nan 0.000 0.431 16 F N 1.881 121.793 119.950 -0.064 0.000 2.574 16 F HA 0.809 5.337 4.527 0.003 0.000 0.313 16 F C -0.166 175.638 175.800 0.007 0.000 1.130 16 F CA -0.279 57.765 58.000 0.073 0.000 0.936 16 F CB 1.949 40.999 39.000 0.083 0.000 1.219 16 F HN 0.497 nan 8.300 nan 0.000 0.445 17 G N 4.022 112.486 108.800 -0.560 0.000 2.428 17 G HA2 0.628 4.590 3.960 0.004 0.000 0.305 17 G HA3 0.628 4.590 3.960 0.004 0.000 0.305 17 G C -2.128 172.633 174.900 -0.231 0.000 1.260 17 G CA -0.725 44.130 45.100 -0.410 0.000 0.853 17 G HN 0.959 nan 8.290 nan 0.000 0.480 18 R N -1.203 119.258 120.500 -0.065 0.000 2.664 18 R HA 0.570 4.913 4.340 0.004 0.000 0.266 18 R C -1.613 174.655 176.300 -0.053 0.000 1.046 18 R CA -0.983 55.069 56.100 -0.080 0.000 0.885 18 R CB 0.319 30.564 30.300 -0.091 0.000 1.254 18 R HN 0.373 nan 8.270 nan 0.000 0.465 19 N N 1.144 119.791 118.700 -0.089 0.000 2.488 19 N HA 0.257 4.999 4.740 0.004 0.000 0.274 19 N C -0.972 174.430 175.510 -0.180 0.000 1.111 19 N CA -0.473 52.516 53.050 -0.100 0.000 0.974 19 N CB 1.188 39.643 38.487 -0.052 0.000 1.089 19 N HN 0.686 nan 8.380 nan 0.000 0.465 20 M N 2.507 121.893 119.600 -0.356 0.000 2.069 20 M HA 0.256 4.739 4.480 0.004 0.000 0.349 20 M C -1.334 174.842 176.300 -0.207 0.000 1.194 20 M CA -0.341 54.721 55.300 -0.397 0.000 1.081 20 M CB 0.205 32.271 32.600 -0.891 0.000 1.500 20 M HN 0.198 nan 8.290 nan 0.000 0.438 21 D N 8.157 128.481 120.400 -0.128 0.000 2.473 21 D HA 0.477 5.119 4.640 0.004 0.000 0.226 21 D C -0.501 175.733 176.300 -0.109 0.000 1.089 21 D CA 0.202 54.152 54.000 -0.083 0.000 0.883 21 D CB 0.159 40.942 40.800 -0.029 0.000 1.029 21 D HN 0.752 nan 8.370 nan 0.000 0.517 22 I N -1.728 118.745 120.570 -0.161 0.000 3.095 22 I HA 0.410 4.582 4.170 0.004 0.000 0.310 22 I C 0.594 176.590 176.117 -0.200 0.000 1.196 22 I CA -0.962 60.185 61.300 -0.255 0.000 0.985 22 I CB 2.577 40.183 38.000 -0.657 0.000 1.250 22 I HN -0.135 nan 8.210 nan 0.000 0.446 23 E N 2.185 122.330 120.200 -0.092 0.000 2.476 23 E HA 0.098 4.450 4.350 0.004 0.000 0.196 23 E C -0.917 175.747 176.600 0.107 0.000 1.029 23 E CA -0.033 56.377 56.400 0.016 0.000 0.896 23 E CB -0.005 29.740 29.700 0.076 0.000 1.012 23 E HN 0.741 nan 8.360 nan 0.000 0.475 24 Y N -1.823 118.504 120.300 0.044 0.000 2.638 24 Y HA 0.678 5.230 4.550 0.004 0.000 0.339 24 Y C -0.448 175.520 175.900 0.113 0.000 1.084 24 Y CA -1.595 56.544 58.100 0.066 0.000 1.068 24 Y CB 0.993 39.493 38.460 0.067 0.000 1.294 24 Y HN -0.130 nan 8.280 nan 0.000 0.480 25 S N 1.134 116.991 115.700 0.262 0.000 2.508 25 S HA 0.456 4.928 4.470 0.004 0.000 0.284 25 S C -0.532 174.276 174.600 0.346 0.000 1.192 25 S CA -0.775 57.516 58.200 0.152 0.000 1.070 25 S CB -0.180 63.045 63.200 0.041 0.000 1.004 25 S HN 0.759 nan 8.310 nan 0.000 0.493 26 F N 2.869 122.886 119.950 0.112 0.000 2.837 26 F HA 0.537 5.066 4.527 0.003 0.000 0.298 26 F C 0.468 176.302 175.800 0.056 0.000 1.161 26 F CA -1.114 56.979 58.000 0.153 0.000 1.353 26 F CB -0.721 38.399 39.000 0.200 0.000 0.951 26 F HN 0.536 nan 8.300 nan 0.000 0.508 27 N N 2.030 120.643 118.700 -0.145 0.000 2.716 27 N HA -0.218 4.524 4.740 0.004 0.000 0.250 27 N C -0.244 175.058 175.510 -0.346 0.000 1.033 27 N CA 1.199 54.144 53.050 -0.175 0.000 0.727 27 N CB -0.831 37.647 38.487 -0.014 0.000 0.950 27 N HN 0.805 nan 8.380 nan 0.000 0.541 28 Q N -0.534 118.814 119.800 -0.754 0.000 2.373 28 Q HA 0.497 4.839 4.340 0.004 0.000 0.255 28 Q C 0.249 175.969 176.000 -0.468 0.000 0.980 28 Q CA -0.085 55.211 55.803 -0.845 0.000 0.882 28 Q CB 1.488 29.327 28.738 -1.497 0.000 1.249 28 Q HN 0.395 nan 8.270 nan 0.000 0.438 29 S N 0.737 116.254 115.700 -0.305 0.000 2.651 29 S HA 0.631 5.103 4.470 0.004 0.000 0.279 29 S C -0.620 173.868 174.600 -0.187 0.000 1.148 29 S CA -0.972 57.129 58.200 -0.165 0.000 0.837 29 S CB 0.721 63.859 63.200 -0.102 0.000 1.138 29 S HN 0.475 nan 8.310 nan 0.000 0.478 30 I N 1.465 121.951 120.570 -0.141 0.000 2.337 30 I HA 0.380 4.552 4.170 0.004 0.000 0.291 30 I C -0.471 175.627 176.117 -0.031 0.000 1.046 30 I CA -0.089 61.100 61.300 -0.185 0.000 1.324 30 I CB 0.339 38.196 38.000 -0.237 0.000 1.409 30 I HN 0.530 nan 8.210 nan 0.000 0.494 31 I N 6.595 127.156 120.570 -0.015 0.000 2.354 31 I HA 0.321 4.493 4.170 0.004 0.000 0.292 31 I C -0.649 175.597 176.117 0.216 0.000 0.989 31 I CA -0.647 60.685 61.300 0.055 0.000 1.188 31 I CB 1.184 39.117 38.000 -0.111 0.000 1.342 31 I HN 0.382 nan 8.210 nan 0.000 0.457 32 F N 8.144 128.113 119.950 0.032 0.000 2.427 32 F HA 0.660 5.189 4.527 0.003 0.000 0.346 32 F C -0.774 174.993 175.800 -0.055 0.000 1.120 32 F CA -0.613 57.400 58.000 0.022 0.000 1.033 32 F CB 0.843 39.866 39.000 0.038 0.000 1.126 32 F HN 0.198 nan 8.300 nan 0.000 0.462 33 I N 8.632 128.709 120.570 -0.822 0.000 2.418 33 I HA 0.371 4.543 4.170 0.004 0.000 0.287 33 I C -2.265 173.232 176.117 -1.034 0.000 1.008 33 I CA -2.177 58.650 61.300 -0.788 0.000 1.104 33 I CB 1.855 39.624 38.000 -0.385 0.000 1.264 33 I HN 0.425 nan 8.210 nan 0.000 0.438 34 P HA 0.239 nan 4.420 nan 0.000 0.275 34 P C -0.641 176.567 177.300 -0.153 0.000 1.266 34 P CA -0.570 62.295 63.100 -0.391 0.000 0.793 34 P CB 0.627 32.296 31.700 -0.051 0.000 1.074 35 R N 0.085 120.559 120.500 -0.043 0.000 2.734 35 R HA 0.043 4.385 4.340 0.004 0.000 0.266 35 R C 0.873 177.183 176.300 0.017 0.000 1.044 35 R CA 0.048 56.136 56.100 -0.021 0.000 1.128 35 R CB -0.608 29.691 30.300 -0.002 0.000 1.010 35 R HN 0.510 nan 8.270 nan 0.000 0.461 36 N N 0.339 119.030 118.700 -0.016 0.000 2.725 36 N HA -0.245 4.497 4.740 0.004 0.000 0.249 36 N C -1.371 174.161 175.510 0.036 0.000 1.103 36 N CA 0.677 53.719 53.050 -0.013 0.000 0.707 36 N CB -0.914 37.561 38.487 -0.020 0.000 1.043 36 N HN 0.472 nan 8.380 nan 0.000 0.553 37 F N 1.262 121.165 119.950 -0.079 0.000 2.405 37 F HA 0.370 4.900 4.527 0.004 0.000 0.355 37 F C 0.758 176.529 175.800 -0.048 0.000 1.121 37 F CA -0.803 57.160 58.000 -0.062 0.000 1.112 37 F CB 0.724 39.675 39.000 -0.080 0.000 1.126 37 F HN -0.037 nan 8.300 nan 0.000 0.481 38 K N 6.996 127.067 120.400 -0.549 0.000 2.284 38 K HA 0.353 4.675 4.320 0.004 0.000 0.287 38 K C -1.383 175.036 176.600 -0.301 0.000 1.081 38 K CA -0.467 55.628 56.287 -0.320 0.000 0.910 38 K CB 0.142 32.483 32.500 -0.265 0.000 1.088 38 K HN 0.707 nan 8.250 nan 0.000 0.478 39 C N 4.779 124.093 119.300 0.023 0.000 2.265 39 C HA 0.389 4.852 4.460 0.004 0.000 0.332 39 C C -0.235 174.943 174.990 0.313 0.000 1.248 39 C CA -0.998 58.119 59.018 0.165 0.000 1.727 39 C CB -0.040 27.759 27.740 0.098 0.000 2.348 39 C HN 0.493 nan 8.230 nan 0.000 0.519 40 V N 4.792 124.891 119.914 0.307 0.000 2.384 40 V HA 0.335 4.458 4.120 0.004 0.000 0.287 40 V C 0.099 176.382 176.094 0.315 0.000 1.020 40 V CA -0.445 62.008 62.300 0.255 0.000 0.850 40 V CB 1.332 33.217 31.823 0.103 0.000 0.987 40 V HN 0.847 nan 8.190 nan 0.000 0.436 41 N N 4.138 122.887 118.700 0.080 0.000 2.411 41 N HA 0.190 4.932 4.740 0.004 0.000 0.259 41 N C 0.872 176.358 175.510 -0.040 0.000 1.103 41 N CA -0.151 52.808 53.050 -0.152 0.000 0.954 41 N CB 1.260 39.468 38.487 -0.465 0.000 1.085 41 N HN 0.608 nan 8.380 nan 0.000 0.485 42 K N 1.253 121.651 120.400 -0.004 0.000 2.155 42 K HA -0.094 4.228 4.320 0.004 0.000 0.203 42 K C 1.890 178.479 176.600 -0.017 0.000 1.052 42 K CA 1.252 57.539 56.287 0.001 0.000 0.948 42 K CB 0.139 32.645 32.500 0.011 0.000 0.728 42 K HN 0.627 nan 8.250 nan 0.000 0.448 43 S N 1.716 117.395 115.700 -0.036 0.000 2.371 43 S HA -0.117 4.355 4.470 0.004 0.000 0.224 43 S C 1.461 176.046 174.600 -0.024 0.000 1.029 43 S CA 1.347 59.529 58.200 -0.031 0.000 0.978 43 S CB -0.306 62.871 63.200 -0.038 0.000 0.833 43 S HN 0.395 nan 8.310 nan 0.000 0.466 44 N N 0.086 118.767 118.700 -0.032 0.000 2.171 44 N HA 0.253 4.995 4.740 0.004 0.000 0.212 44 N C 0.184 175.689 175.510 -0.008 0.000 1.184 44 N CA -0.139 52.904 53.050 -0.012 0.000 0.888 44 N CB -0.139 38.350 38.487 0.003 0.000 1.038 44 N HN 0.440 nan 8.380 nan 0.000 0.517 45 K N -0.803 119.589 120.400 -0.012 0.000 3.426 45 K HA -0.230 4.092 4.320 0.004 0.000 0.315 45 K C -0.749 175.856 176.600 0.008 0.000 1.293 45 K CA 0.969 57.256 56.287 -0.000 0.000 0.955 45 K CB -1.185 31.316 32.500 0.002 0.000 1.238 45 K HN 0.413 nan 8.250 nan 0.000 0.441 46 K N 1.637 122.038 120.400 0.003 0.000 2.382 46 K HA 0.135 4.457 4.320 0.004 0.000 0.275 46 K C 0.034 176.667 176.600 0.055 0.000 1.009 46 K CA 0.419 56.718 56.287 0.021 0.000 0.970 46 K CB 0.596 33.107 32.500 0.020 0.000 0.934 46 K HN 0.119 nan 8.250 nan 0.000 0.479 47 E N 1.950 122.196 120.200 0.077 0.000 2.256 47 E HA 0.449 4.801 4.350 0.004 0.000 0.267 47 E C -1.338 175.342 176.600 0.133 0.000 0.892 47 E CA -0.898 55.570 56.400 0.113 0.000 0.775 47 E CB 2.235 31.971 29.700 0.059 0.000 1.207 47 E HN 0.277 nan 8.360 nan 0.000 0.420 48 L N 1.281 122.605 121.223 0.169 0.000 2.438 48 L HA 0.449 4.791 4.340 0.004 0.000 0.270 48 L C -1.390 175.522 176.870 0.070 0.000 0.972 48 L CA -0.196 54.724 54.840 0.132 0.000 0.831 48 L CB 2.100 44.282 42.059 0.206 0.000 1.273 48 L HN 0.463 nan 8.230 nan 0.000 0.405 49 T N 1.973 116.531 114.554 0.007 0.000 2.770 49 T HA 0.349 4.701 4.350 0.004 0.000 0.283 49 T C -0.027 174.633 174.700 -0.067 0.000 0.988 49 T CA -0.355 61.726 62.100 -0.031 0.000 0.957 49 T CB 1.040 69.872 68.868 -0.060 0.000 0.930 49 T HN 0.712 nan 8.240 nan 0.000 0.443 50 T N 1.008 115.536 114.554 -0.043 0.000 2.916 50 T HA 0.216 4.568 4.350 0.004 0.000 0.303 50 T C 1.159 175.750 174.700 -0.181 0.000 1.025 50 T CA -0.543 61.494 62.100 -0.105 0.000 1.142 50 T CB 1.229 70.059 68.868 -0.064 0.000 0.947 50 T HN 0.637 nan 8.240 nan 0.000 0.544 51 K N 1.812 122.021 120.400 -0.318 0.000 2.128 51 K HA 0.059 4.381 4.320 0.004 0.000 0.202 51 K C -0.412 175.876 176.600 -0.520 0.000 1.050 51 K CA 0.359 56.346 56.287 -0.500 0.000 0.966 51 K CB 0.209 32.242 32.500 -0.778 0.000 0.759 51 K HN 0.703 nan 8.250 nan 0.000 0.454 52 Y N 0.357 120.567 120.300 -0.151 0.000 2.446 52 Y HA 0.479 5.031 4.550 0.004 0.000 0.338 52 Y C 0.058 175.873 175.900 -0.141 0.000 1.055 52 Y CA -1.524 56.501 58.100 -0.126 0.000 1.101 52 Y CB 1.387 39.767 38.460 -0.133 0.000 1.221 52 Y HN 0.027 nan 8.280 nan 0.000 0.460 53 A N 1.833 124.685 122.820 0.053 0.000 2.445 53 A HA 0.563 4.885 4.320 0.004 0.000 0.242 53 A C -0.676 176.841 177.584 -0.112 0.000 1.075 53 A CA -0.269 51.709 52.037 -0.099 0.000 0.777 53 A CB -0.010 18.981 19.000 -0.016 0.000 1.013 53 A HN 0.541 nan 8.150 nan 0.000 0.493 54 V N 2.490 122.248 119.914 -0.260 0.000 2.735 54 V HA 0.607 4.729 4.120 0.004 0.000 0.310 54 V C -0.757 175.263 176.094 -0.125 0.000 1.061 54 V CA -0.521 61.653 62.300 -0.210 0.000 0.913 54 V CB 1.577 33.206 31.823 -0.324 0.000 1.005 54 V HN 0.862 nan 8.190 nan 0.000 0.428 55 L N 3.322 124.540 121.223 -0.008 0.000 2.436 55 L HA 1.027 5.369 4.340 0.004 0.000 0.268 55 L C -0.120 176.778 176.870 0.047 0.000 0.974 55 L CA 0.533 55.438 54.840 0.110 0.000 0.826 55 L CB 1.816 43.998 42.059 0.205 0.000 1.291 55 L HN 0.908 nan 8.230 nan 0.000 0.406 56 G N 3.397 112.233 108.800 0.059 0.000 2.441 56 G HA2 0.398 4.360 3.960 0.004 0.000 0.294 56 G HA3 0.398 4.360 3.960 0.004 0.000 0.294 56 G C -1.877 172.995 174.900 -0.047 0.000 1.393 56 G CA -0.945 44.136 45.100 -0.033 0.000 0.796 56 G HN 0.619 nan 8.290 nan 0.000 0.494 57 M N 0.907 120.488 119.600 -0.033 0.000 2.185 57 M HA 0.662 5.145 4.480 0.004 0.000 0.357 57 M C 0.555 176.957 176.300 0.171 0.000 1.260 57 M CA 0.912 56.198 55.300 -0.023 0.000 1.124 57 M CB 0.646 33.249 32.600 0.005 0.000 1.600 57 M HN 1.340 nan 8.290 nan 0.000 0.467 58 G N 1.418 110.201 108.800 -0.028 0.000 2.570 58 G HA2 0.561 4.523 3.960 0.004 0.000 0.310 58 G HA3 0.561 4.523 3.960 0.004 0.000 0.310 58 G C -1.569 173.301 174.900 -0.051 0.000 1.266 58 G CA -0.363 44.714 45.100 -0.039 0.000 0.825 58 G HN 0.712 nan 8.290 nan 0.000 0.483 59 T N -0.756 113.776 114.554 -0.037 0.000 2.883 59 T HA 0.603 4.955 4.350 0.004 0.000 0.301 59 T C -1.349 173.347 174.700 -0.007 0.000 1.158 59 T CA -0.484 61.617 62.100 0.001 0.000 1.007 59 T CB 1.361 70.331 68.868 0.170 0.000 1.186 59 T HN 0.493 nan 8.240 nan 0.000 0.499 60 I N 3.813 124.389 120.570 0.011 0.000 2.307 60 I HA 0.395 4.567 4.170 0.004 0.000 0.287 60 I C -0.913 175.281 176.117 0.128 0.000 1.054 60 I CA -0.572 60.750 61.300 0.037 0.000 1.218 60 I CB 0.469 38.457 38.000 -0.021 0.000 1.398 60 I HN 0.470 nan 8.210 nan 0.000 0.475 61 F N 5.912 125.888 119.950 0.043 0.000 2.411 61 F HA 0.281 4.810 4.527 0.003 0.000 0.352 61 F C 0.824 176.654 175.800 0.050 0.000 1.123 61 F CA -0.383 57.642 58.000 0.043 0.000 1.044 61 F CB 0.781 39.808 39.000 0.045 0.000 1.135 61 F HN 0.529 nan 8.300 nan 0.000 0.461 62 D N 4.203 124.396 120.400 -0.345 0.000 2.708 62 D HA -0.285 4.357 4.640 0.004 0.000 0.236 62 D C 0.338 176.639 176.300 0.002 0.000 1.146 62 D CA 1.763 55.648 54.000 -0.191 0.000 0.662 62 D CB -0.914 39.808 40.800 -0.130 0.000 1.059 62 D HN 0.814 nan 8.370 nan 0.000 0.428 63 D N -2.553 117.859 120.400 0.020 0.000 3.028 63 D HA -0.281 4.361 4.640 0.004 0.000 0.207 63 D C -0.776 175.627 176.300 0.173 0.000 1.100 63 D CA 1.003 55.049 54.000 0.076 0.000 0.995 63 D CB -1.378 39.461 40.800 0.064 0.000 1.108 63 D HN 0.601 nan 8.370 nan 0.000 0.421 64 Y N 0.590 120.931 120.300 0.069 0.000 2.341 64 Y HA 0.508 5.060 4.550 0.005 0.000 0.338 64 Y C -2.231 173.740 175.900 0.117 0.000 0.965 64 Y CA -1.979 56.188 58.100 0.110 0.000 1.108 64 Y CB 1.799 40.325 38.460 0.109 0.000 1.180 64 Y HN -0.189 nan 8.280 nan 0.000 0.458 65 P HA 0.152 nan 4.420 nan 0.000 0.281 65 P C -0.839 176.400 177.300 -0.103 0.000 1.252 65 P CA -0.123 62.835 63.100 -0.237 0.000 0.778 65 P CB 1.594 33.143 31.700 -0.252 0.000 0.895 66 T N 3.072 117.596 114.554 -0.049 0.000 2.916 66 T HA 0.647 4.999 4.350 0.004 0.000 0.298 66 T C -1.417 173.281 174.700 -0.003 0.000 1.031 66 T CA -0.452 61.753 62.100 0.175 0.000 0.993 66 T CB 0.306 69.371 68.868 0.329 0.000 1.045 66 T HN 0.045 nan 8.240 nan 0.000 0.454 67 F N 2.148 122.243 119.950 0.242 0.000 2.492 67 F HA 0.684 5.213 4.527 0.004 0.000 0.327 67 F C 1.151 177.105 175.800 0.256 0.000 1.079 67 F CA -0.788 57.353 58.000 0.235 0.000 0.967 67 F CB 1.825 40.948 39.000 0.206 0.000 1.169 67 F HN 0.725 nan 8.300 nan 0.000 0.472 68 A N 0.827 123.913 122.820 0.442 0.000 1.973 68 A HA 0.197 4.520 4.320 0.004 0.000 0.210 68 A C -0.161 177.666 177.584 0.405 0.000 1.200 68 A CA 0.792 53.030 52.037 0.335 0.000 0.707 68 A CB -0.137 19.055 19.000 0.320 0.000 0.862 68 A HN 0.743 nan 8.150 nan 0.000 0.461 69 D N -3.273 117.419 120.400 0.487 0.000 2.663 69 D HA 0.486 5.128 4.640 0.004 0.000 0.233 69 D C -0.375 176.203 176.300 0.462 0.000 1.240 69 D CA 0.278 54.548 54.000 0.450 0.000 0.774 69 D CB 0.980 42.013 40.800 0.388 0.000 1.443 69 D HN 0.557 nan 8.370 nan 0.000 0.441 70 G N -0.475 108.547 108.800 0.370 0.000 2.430 70 G HA2 0.562 4.525 3.960 0.004 0.000 0.300 70 G HA3 0.562 4.525 3.960 0.004 0.000 0.300 70 G C -1.240 173.786 174.900 0.210 0.000 1.330 70 G CA -0.654 44.604 45.100 0.264 0.000 0.813 70 G HN 0.812 nan 8.290 nan 0.000 0.487 71 M N -0.688 118.986 119.600 0.124 0.000 2.664 71 M HA 0.739 5.221 4.480 0.004 0.000 0.279 71 M C -1.123 175.172 176.300 -0.008 0.000 1.275 71 M CA -1.096 54.252 55.300 0.080 0.000 0.829 71 M CB 2.329 35.011 32.600 0.137 0.000 1.727 71 M HN 0.676 nan 8.290 nan 0.000 0.459 72 N N -0.574 118.104 118.700 -0.038 0.000 2.592 72 N HA 0.294 5.037 4.740 0.004 0.000 0.292 72 N C 0.002 175.483 175.510 -0.048 0.000 1.260 72 N CA -0.353 52.663 53.050 -0.057 0.000 0.910 72 N CB 0.406 38.840 38.487 -0.088 0.000 1.257 72 N HN 0.892 nan 8.380 nan 0.000 0.569 73 E N -1.065 119.111 120.200 -0.040 0.000 2.401 73 E HA -0.115 4.237 4.350 0.004 0.000 0.199 73 E C 0.351 176.889 176.600 -0.102 0.000 1.023 73 E CA 0.797 57.182 56.400 -0.025 0.000 0.859 73 E CB -0.147 29.571 29.700 0.031 0.000 0.780 73 E HN 0.356 nan 8.360 nan 0.000 0.523 74 K N 0.056 120.322 120.400 -0.224 0.000 2.404 74 K HA 0.123 4.445 4.320 0.004 0.000 0.194 74 K C 1.129 177.626 176.600 -0.172 0.000 1.023 74 K CA 0.668 56.794 56.287 -0.268 0.000 1.094 74 K CB 0.917 33.105 32.500 -0.520 0.000 0.841 74 K HN 0.352 nan 8.250 nan 0.000 0.523 75 G N 1.709 110.438 108.800 -0.119 0.000 2.131 75 G HA2 -0.229 3.733 3.960 0.004 0.000 0.223 75 G HA3 -0.229 3.733 3.960 0.004 0.000 0.223 75 G C -0.377 174.467 174.900 -0.094 0.000 0.990 75 G CA -0.060 44.996 45.100 -0.074 0.000 0.671 75 G HN 0.237 nan 8.290 nan 0.000 0.521 76 L N 1.515 122.666 121.223 -0.119 0.000 2.292 76 L HA 0.787 5.129 4.340 0.004 0.000 0.284 76 L C 0.689 177.516 176.870 -0.071 0.000 1.065 76 L CA 0.254 55.021 54.840 -0.122 0.000 0.806 76 L CB 1.190 43.169 42.059 -0.133 0.000 1.175 76 L HN 0.431 nan 8.230 nan 0.000 0.431 77 G N 3.347 112.084 108.800 -0.105 0.000 2.482 77 G HA2 0.610 4.573 3.960 0.004 0.000 0.317 77 G HA3 0.610 4.573 3.960 0.004 0.000 0.317 77 G C -1.786 173.111 174.900 -0.005 0.000 1.241 77 G CA -0.438 44.678 45.100 0.027 0.000 0.967 77 G HN 0.814 nan 8.290 nan 0.000 0.482 78 C N 0.822 120.313 119.300 0.319 0.000 2.782 78 C HA 0.877 5.340 4.460 0.004 0.000 0.328 78 C C -0.245 175.090 174.990 0.575 0.000 1.145 78 C CA 0.041 59.292 59.018 0.390 0.000 1.358 78 C CB 0.486 28.368 27.740 0.237 0.000 1.841 78 C HN 1.267 nan 8.230 nan 0.000 0.477 79 A N 3.258 126.447 122.820 0.615 0.000 2.393 79 A HA 0.853 5.175 4.320 0.004 0.000 0.306 79 A C -0.187 177.633 177.584 0.394 0.000 1.050 79 A CA 0.052 52.355 52.037 0.443 0.000 0.724 79 A CB 1.235 20.385 19.000 0.251 0.000 1.248 79 A HN 1.661 nan 8.150 nan 0.000 0.424 80 G N 1.034 110.016 108.800 0.304 0.000 2.335 80 G HA2 0.560 4.522 3.960 0.004 0.000 0.314 80 G HA3 0.560 4.522 3.960 0.004 0.000 0.314 80 G C -1.002 173.860 174.900 -0.063 0.000 1.129 80 G CA -0.175 44.914 45.100 -0.018 0.000 0.912 80 G HN 0.490 nan 8.290 nan 0.000 0.443 81 L N 1.624 122.773 121.223 -0.124 0.000 2.354 81 L HA 0.380 4.723 4.340 0.004 0.000 0.269 81 L C 0.575 177.501 176.870 0.094 0.000 1.005 81 L CA -0.936 53.922 54.840 0.029 0.000 0.819 81 L CB 1.881 43.996 42.059 0.094 0.000 1.311 81 L HN 0.563 nan 8.230 nan 0.000 0.423 82 N N 1.057 119.802 118.700 0.075 0.000 2.407 82 N HA -0.000 4.742 4.740 0.004 0.000 0.250 82 N C -1.283 174.276 175.510 0.082 0.000 1.236 82 N CA 0.393 53.478 53.050 0.059 0.000 0.879 82 N CB 0.424 38.935 38.487 0.041 0.000 1.088 82 N HN 0.441 nan 8.380 nan 0.000 0.450 83 F N 6.253 126.082 119.950 -0.202 0.000 2.766 83 F HA 0.378 4.908 4.527 0.004 0.000 0.355 83 F C -2.090 173.590 175.800 -0.200 0.000 1.434 83 F CA -1.877 55.927 58.000 -0.327 0.000 1.139 83 F CB 1.047 39.760 39.000 -0.478 0.000 1.816 83 F HN 0.435 nan 8.300 nan 0.000 0.600 84 P HA 0.004 nan 4.420 nan 0.000 0.222 84 P C 0.027 177.086 177.300 -0.403 0.000 1.153 84 P CA 0.965 63.912 63.100 -0.254 0.000 0.798 84 P CB 0.809 32.411 31.700 -0.164 0.000 0.796 85 V N -0.373 119.199 119.914 -0.568 0.000 2.628 85 V HA 0.294 4.416 4.120 0.004 0.000 0.306 85 V C 0.246 175.819 176.094 -0.869 0.000 1.045 85 V CA -0.545 61.312 62.300 -0.738 0.000 0.905 85 V CB 0.765 32.100 31.823 -0.815 0.000 0.997 85 V HN 0.051 nan 8.190 nan 0.000 0.436 86 Y N 0.786 120.788 120.300 -0.495 0.000 4.884 86 Y HA -0.216 4.336 4.550 0.004 0.000 0.276 86 Y C 0.525 176.203 175.900 -0.369 0.000 0.915 86 Y CA 0.834 58.695 58.100 -0.399 0.000 1.768 86 Y CB -1.880 36.381 38.460 -0.332 0.000 1.172 86 Y HN 0.455 nan 8.280 nan 0.000 0.470 87 V N 0.948 120.597 119.914 -0.442 0.000 2.775 87 V HA 0.624 4.747 4.120 0.004 0.000 0.299 87 V C 0.408 176.331 176.094 -0.285 0.000 1.062 87 V CA 0.731 62.867 62.300 -0.272 0.000 1.063 87 V CB 1.815 33.437 31.823 -0.335 0.000 0.994 87 V HN 0.300 nan 8.190 nan 0.000 0.483 88 S N 5.047 120.573 115.700 -0.290 0.000 2.706 88 S HA 0.575 5.047 4.470 0.004 0.000 0.270 88 S C -1.508 172.980 174.600 -0.187 0.000 1.163 88 S CA -0.572 57.491 58.200 -0.228 0.000 1.042 88 S CB 0.494 63.650 63.200 -0.074 0.000 1.079 88 S HN 0.593 nan 8.310 nan 0.000 0.474 89 Y N 2.264 122.597 120.300 0.056 0.000 2.419 89 Y HA 0.547 5.099 4.550 0.004 0.000 0.328 89 Y C 1.099 177.018 175.900 0.030 0.000 1.162 89 Y CA -1.006 57.125 58.100 0.051 0.000 1.174 89 Y CB 1.166 39.661 38.460 0.060 0.000 1.228 89 Y HN 0.678 nan 8.280 nan 0.000 0.473 90 S N 1.203 117.017 115.700 0.190 0.000 2.576 90 S HA 0.194 4.666 4.470 0.004 0.000 0.276 90 S C 0.626 175.284 174.600 0.095 0.000 1.339 90 S CA -0.720 57.542 58.200 0.104 0.000 1.039 90 S CB 1.025 64.263 63.200 0.064 0.000 0.902 90 S HN 0.765 nan 8.310 nan 0.000 0.516 91 K N 0.983 121.422 120.400 0.066 0.000 2.155 91 K HA 0.015 4.337 4.320 0.004 0.000 0.203 91 K C 0.743 177.365 176.600 0.037 0.000 1.052 91 K CA 0.986 57.306 56.287 0.054 0.000 0.948 91 K CB -0.057 32.467 32.500 0.040 0.000 0.728 91 K HN 0.864 nan 8.250 nan 0.000 0.448 92 E N 0.543 120.760 120.200 0.028 0.000 2.456 92 E HA 0.191 4.543 4.350 0.004 0.000 0.276 92 E C -1.291 175.314 176.600 0.008 0.000 0.981 92 E CA -0.815 55.594 56.400 0.016 0.000 0.814 92 E CB 0.448 30.156 29.700 0.013 0.000 1.382 92 E HN -0.207 nan 8.360 nan 0.000 0.459 93 D N 0.787 121.186 120.400 -0.002 0.000 2.488 93 D HA 0.186 4.829 4.640 0.004 0.000 0.238 93 D C -0.057 176.241 176.300 -0.004 0.000 1.138 93 D CA 0.430 54.424 54.000 -0.010 0.000 0.873 93 D CB 0.378 41.169 40.800 -0.014 0.000 1.183 93 D HN 0.278 nan 8.370 nan 0.000 0.458 94 I N 1.847 122.413 120.570 -0.006 0.000 2.315 94 I HA 0.045 4.217 4.170 0.004 0.000 0.291 94 I C 0.668 176.783 176.117 -0.003 0.000 1.006 94 I CA -0.897 60.402 61.300 -0.001 0.000 1.265 94 I CB 1.165 39.166 38.000 0.002 0.000 1.387 94 I HN 0.216 nan 8.210 nan 0.000 0.475 95 E N 5.271 125.471 120.200 0.000 0.000 2.480 95 E HA 0.157 4.509 4.350 0.004 0.000 0.258 95 E C 1.022 177.623 176.600 0.002 0.000 0.984 95 E CA 1.118 57.519 56.400 0.001 0.000 0.930 95 E CB 0.343 30.044 29.700 0.003 0.000 0.936 95 E HN 0.793 nan 8.360 nan 0.000 0.466 96 G N 3.881 112.683 108.800 0.002 0.000 2.176 96 G HA2 -0.227 3.735 3.960 0.004 0.000 0.253 96 G HA3 -0.227 3.735 3.960 0.004 0.000 0.253 96 G C 0.028 174.930 174.900 0.004 0.000 0.979 96 G CA 0.384 45.487 45.100 0.005 0.000 0.641 96 G HN 0.495 nan 8.290 nan 0.000 0.530 97 K N 0.582 120.981 120.400 -0.002 0.000 2.123 97 K HA 0.565 4.888 4.320 0.004 0.000 0.248 97 K C -0.130 176.460 176.600 -0.017 0.000 0.969 97 K CA -0.409 55.873 56.287 -0.009 0.000 0.882 97 K CB 1.168 33.658 32.500 -0.016 0.000 1.080 97 K HN 0.056 nan 8.250 nan 0.000 0.441 98 T N 2.601 117.141 114.554 -0.023 0.000 2.776 98 T HA 0.152 4.504 4.350 0.004 0.000 0.292 98 T C 0.051 174.667 174.700 -0.139 0.000 0.921 98 T CA -0.362 61.708 62.100 -0.049 0.000 1.038 98 T CB -0.335 68.534 68.868 0.002 0.000 0.910 98 T HN 0.198 nan 8.240 nan 0.000 0.536 99 N N 4.063 122.686 118.700 -0.130 0.000 2.422 99 N HA 0.337 5.079 4.740 0.004 0.000 0.264 99 N C -0.539 174.825 175.510 -0.244 0.000 1.063 99 N CA -0.203 52.755 53.050 -0.153 0.000 0.959 99 N CB 1.395 39.828 38.487 -0.090 0.000 1.087 99 N HN 0.509 nan 8.380 nan 0.000 0.483 100 I N 3.365 123.751 120.570 -0.306 0.000 2.410 100 I HA 0.311 4.483 4.170 0.004 0.000 0.286 100 I C -2.339 173.602 176.117 -0.292 0.000 1.009 100 I CA -2.237 58.828 61.300 -0.392 0.000 1.111 100 I CB 2.099 39.741 38.000 -0.596 0.000 1.262 100 I HN 0.139 nan 8.210 nan 0.000 0.443 101 P HA 0.048 nan 4.420 nan 0.000 0.268 101 P C 1.098 178.151 177.300 -0.411 0.000 1.205 101 P CA -0.221 62.633 63.100 -0.409 0.000 0.771 101 P CB 0.830 32.113 31.700 -0.695 0.000 0.858 102 V N 2.850 122.583 119.914 -0.303 0.000 2.282 102 V HA -0.306 3.817 4.120 0.004 0.000 0.249 102 V C 2.067 178.211 176.094 0.084 0.000 1.057 102 V CA 2.391 64.603 62.300 -0.147 0.000 1.032 102 V CB -1.910 29.699 31.823 -0.357 0.000 0.645 102 V HN 0.651 nan 8.190 nan 0.000 0.447 103 Y N 0.929 121.295 120.300 0.110 0.000 2.403 103 Y HA -0.094 4.458 4.550 0.004 0.000 0.291 103 Y C 1.973 178.043 175.900 0.284 0.000 1.143 103 Y CA 1.663 59.873 58.100 0.183 0.000 1.257 103 Y CB -0.821 37.704 38.460 0.108 0.000 0.984 103 Y HN 0.322 nan 8.280 nan 0.000 0.550 104 N N -0.651 117.912 118.700 -0.229 0.000 2.236 104 N HA -0.011 4.731 4.740 0.004 0.000 0.196 104 N C 1.126 176.707 175.510 0.119 0.000 1.114 104 N CA -0.042 53.017 53.050 0.014 0.000 0.859 104 N CB -0.525 37.834 38.487 -0.214 0.000 0.982 104 N HN 0.353 nan 8.380 nan 0.000 0.493 105 F N 0.825 120.730 119.950 -0.075 0.000 2.095 105 F HA -0.098 4.432 4.527 0.005 0.000 0.298 105 F C 1.855 177.641 175.800 -0.023 0.000 1.104 105 F CA 1.276 59.157 58.000 -0.198 0.000 1.232 105 F CB -0.268 38.297 39.000 -0.726 0.000 0.987 105 F HN 0.088 nan 8.300 nan 0.000 0.475 106 L N -0.470 120.867 121.223 0.191 0.000 2.017 106 L HA -0.214 4.128 4.340 0.004 0.000 0.208 106 L C 2.367 179.262 176.870 0.042 0.000 1.073 106 L CA 1.334 56.283 54.840 0.183 0.000 0.745 106 L CB -0.569 41.766 42.059 0.461 0.000 0.894 106 L HN 0.317 nan 8.230 nan 0.000 0.432 107 L N -0.988 120.313 121.223 0.131 0.000 2.083 107 L HA -0.236 4.107 4.340 0.004 0.000 0.209 107 L C 2.090 178.961 176.870 0.002 0.000 1.083 107 L CA 1.846 56.709 54.840 0.038 0.000 0.752 107 L CB -0.841 41.349 42.059 0.218 0.000 0.899 107 L HN 0.486 nan 8.230 nan 0.000 0.433 108 W N -0.695 120.513 121.300 -0.154 0.000 2.338 108 W HA -0.203 4.461 4.660 0.006 0.000 0.304 108 W C 2.185 178.577 176.519 -0.211 0.000 1.212 108 W CA 2.378 59.603 57.345 -0.199 0.000 1.264 108 W CB -0.363 28.960 29.460 -0.229 0.000 1.142 108 W HN -0.016 nan 8.180 nan 0.000 0.512 109 V N 1.209 120.974 119.914 -0.248 0.000 2.261 109 V HA -0.324 3.798 4.120 0.004 0.000 0.246 109 V C 2.328 178.306 176.094 -0.193 0.000 1.047 109 V CA 2.150 64.283 62.300 -0.277 0.000 1.015 109 V CB -1.046 30.615 31.823 -0.269 0.000 0.642 109 V HN 0.238 nan 8.190 nan 0.000 0.446 110 L N -0.045 121.068 121.223 -0.184 0.000 2.109 110 L HA -0.047 4.295 4.340 0.004 0.000 0.207 110 L C 2.634 179.414 176.870 -0.149 0.000 1.086 110 L CA 1.341 56.089 54.840 -0.155 0.000 0.760 110 L CB -0.740 41.203 42.059 -0.193 0.000 0.910 110 L HN 0.353 nan 8.230 nan 0.000 0.437 111 A N -0.205 122.482 122.820 -0.222 0.000 2.014 111 A HA -0.112 4.210 4.320 0.004 0.000 0.218 111 A C 1.951 179.334 177.584 -0.336 0.000 1.163 111 A CA 1.309 53.215 52.037 -0.219 0.000 0.652 111 A CB -0.239 18.643 19.000 -0.196 0.000 0.808 111 A HN 0.425 nan 8.150 nan 0.000 0.449 112 N N -1.761 116.581 118.700 -0.597 0.000 2.407 112 N HA 0.205 4.947 4.740 0.004 0.000 0.182 112 N C -0.758 174.194 175.510 -0.930 0.000 1.079 112 N CA 0.428 52.861 53.050 -1.029 0.000 0.882 112 N CB 0.422 37.840 38.487 -1.783 0.000 1.106 112 N HN 0.386 nan 8.380 nan 0.000 0.461 113 F N -0.064 119.835 119.950 -0.086 0.000 2.561 113 F HA 0.315 4.844 4.527 0.003 0.000 0.321 113 F C 1.361 177.118 175.800 -0.072 0.000 1.065 113 F CA -1.054 56.914 58.000 -0.053 0.000 0.934 113 F CB 1.642 40.497 39.000 -0.241 0.000 1.215 113 F HN -0.187 nan 8.300 nan 0.000 0.471 114 S N -1.121 114.612 115.700 0.056 0.000 2.512 114 S HA 0.301 4.773 4.470 0.004 0.000 0.216 114 S C 0.160 174.667 174.600 -0.157 0.000 1.006 114 S CA 0.419 58.472 58.200 -0.244 0.000 0.915 114 S CB -0.223 62.811 63.200 -0.276 0.000 0.824 114 S HN 0.669 nan 8.310 nan 0.000 0.497 115 S N -0.652 114.999 115.700 -0.081 0.000 2.596 115 S HA 0.595 5.067 4.470 0.004 0.000 0.270 115 S C 0.563 175.093 174.600 -0.117 0.000 1.155 115 S CA -0.382 57.755 58.200 -0.105 0.000 0.827 115 S CB 1.136 64.282 63.200 -0.091 0.000 1.130 115 S HN -0.054 nan 8.310 nan 0.000 0.467 116 V N 1.561 121.397 119.914 -0.130 0.000 2.332 116 V HA -0.126 3.996 4.120 0.004 0.000 0.248 116 V C 2.617 178.633 176.094 -0.130 0.000 1.055 116 V CA 2.187 64.407 62.300 -0.134 0.000 1.038 116 V CB -0.900 30.847 31.823 -0.126 0.000 0.651 116 V HN 0.884 nan 8.190 nan 0.000 0.450 117 E N -0.162 119.974 120.200 -0.107 0.000 2.118 117 E HA -0.259 4.093 4.350 0.004 0.000 0.195 117 E C 2.194 178.722 176.600 -0.120 0.000 0.992 117 E CA 1.407 57.750 56.400 -0.094 0.000 0.804 117 E CB -0.203 29.456 29.700 -0.067 0.000 0.741 117 E HN 0.730 nan 8.360 nan 0.000 0.458 118 E N 0.409 120.531 120.200 -0.130 0.000 2.106 118 E HA -0.119 4.233 4.350 0.004 0.000 0.192 118 E C 2.106 178.444 176.600 -0.437 0.000 0.984 118 E CA 0.815 57.116 56.400 -0.165 0.000 0.806 118 E CB 0.273 29.957 29.700 -0.026 0.000 0.750 118 E HN 0.000 nan 8.360 nan 0.000 0.458 119 V N 1.345 120.962 119.914 -0.495 0.000 2.307 119 V HA -0.249 3.873 4.120 0.004 0.000 0.245 119 V C 2.240 178.113 176.094 -0.368 0.000 1.045 119 V CA 1.829 63.725 62.300 -0.673 0.000 1.024 119 V CB -0.416 31.165 31.823 -0.403 0.000 0.651 119 V HN 0.217 nan 8.190 nan 0.000 0.449 120 K N -0.130 120.142 120.400 -0.214 0.000 2.074 120 K HA -0.286 4.037 4.320 0.004 0.000 0.209 120 K C 2.226 178.761 176.600 -0.109 0.000 1.048 120 K CA 2.020 58.234 56.287 -0.121 0.000 0.926 120 K CB -0.190 32.257 32.500 -0.088 0.000 0.713 120 K HN 0.404 nan 8.250 nan 0.000 0.444 121 E N 0.783 120.904 120.200 -0.132 0.000 2.072 121 E HA -0.126 4.226 4.350 0.004 0.000 0.191 121 E C 1.695 178.249 176.600 -0.076 0.000 0.985 121 E CA 1.465 57.812 56.400 -0.088 0.000 0.801 121 E CB -0.129 29.526 29.700 -0.076 0.000 0.750 121 E HN 0.298 nan 8.360 nan 0.000 0.452 122 A N 0.076 122.800 122.820 -0.161 0.000 2.015 122 A HA -0.038 4.284 4.320 0.004 0.000 0.219 122 A C 2.108 179.744 177.584 0.087 0.000 1.163 122 A CA 0.928 52.932 52.037 -0.054 0.000 0.646 122 A CB -0.444 18.368 19.000 -0.314 0.000 0.806 122 A HN 0.336 nan 8.150 nan 0.000 0.448 123 L N -1.058 120.184 121.223 0.032 0.000 2.492 123 L HA -0.039 4.303 4.340 0.004 0.000 0.223 123 L C 2.200 179.087 176.870 0.027 0.000 1.132 123 L CA 0.511 55.396 54.840 0.075 0.000 0.850 123 L CB -0.238 41.867 42.059 0.076 0.000 0.966 123 L HN 0.338 nan 8.230 nan 0.000 0.454 124 K N 0.332 120.737 120.400 0.007 0.000 2.103 124 K HA -0.201 4.121 4.320 0.004 0.000 0.207 124 K C 1.178 177.781 176.600 0.005 0.000 1.048 124 K CA 1.510 57.795 56.287 -0.002 0.000 0.930 124 K CB -0.114 32.382 32.500 -0.006 0.000 0.716 124 K HN 0.124 nan 8.250 nan 0.000 0.444 125 N N -0.282 118.429 118.700 0.018 0.000 2.275 125 N HA 0.133 4.875 4.740 0.004 0.000 0.236 125 N C -1.202 174.312 175.510 0.007 0.000 1.154 125 N CA -0.217 52.842 53.050 0.015 0.000 0.866 125 N CB 0.654 39.155 38.487 0.023 0.000 1.093 125 N HN 0.111 nan 8.380 nan 0.000 0.515 126 A N 0.343 123.163 122.820 -0.000 0.000 2.279 126 A HA 0.627 4.950 4.320 0.004 0.000 0.303 126 A C -0.300 177.253 177.584 -0.051 0.000 1.108 126 A CA -0.512 51.497 52.037 -0.047 0.000 0.830 126 A CB 0.463 19.427 19.000 -0.059 0.000 1.106 126 A HN 0.469 nan 8.150 nan 0.000 0.493 127 N N 0.003 118.651 118.700 -0.087 0.000 2.336 127 N HA 0.484 5.226 4.740 0.004 0.000 0.290 127 N C -1.588 173.871 175.510 -0.084 0.000 1.058 127 N CA -0.417 52.600 53.050 -0.054 0.000 0.865 127 N CB 1.036 39.505 38.487 -0.030 0.000 1.581 127 N HN 0.492 nan 8.380 nan 0.000 0.480 128 I N 2.637 123.188 120.570 -0.032 0.000 2.315 128 I HA 0.356 4.528 4.170 0.004 0.000 0.291 128 I C -0.252 175.874 176.117 0.014 0.000 1.006 128 I CA -0.992 60.280 61.300 -0.047 0.000 1.265 128 I CB 1.427 39.418 38.000 -0.015 0.000 1.387 128 I HN 0.269 nan 8.210 nan 0.000 0.475 129 V N 6.067 125.929 119.914 -0.086 0.000 2.513 129 V HA 0.297 4.420 4.120 0.004 0.000 0.299 129 V C -0.169 175.858 176.094 -0.112 0.000 1.035 129 V CA -0.433 61.838 62.300 -0.048 0.000 0.889 129 V CB 1.975 33.771 31.823 -0.046 0.000 0.988 129 V HN 0.690 nan 8.190 nan 0.000 0.440 130 D N 5.861 126.244 120.400 -0.028 0.000 2.801 130 D HA 0.176 4.818 4.640 0.004 0.000 0.232 130 D C -0.010 176.299 176.300 0.016 0.000 1.128 130 D CA -0.151 53.828 54.000 -0.034 0.000 1.003 130 D CB -0.450 40.417 40.800 0.111 0.000 1.110 130 D HN 0.328 nan 8.370 nan 0.000 0.477 131 I N 3.455 124.038 120.570 0.021 0.000 2.371 131 I HA 0.219 4.391 4.170 0.004 0.000 0.290 131 I C -1.918 174.305 176.117 0.176 0.000 1.028 131 I CA -2.678 58.675 61.300 0.088 0.000 1.345 131 I CB 0.862 38.919 38.000 0.094 0.000 1.407 131 I HN 0.060 nan 8.210 nan 0.000 0.501 132 P HA 0.115 nan 4.420 nan 0.000 0.268 132 P C 1.120 178.373 177.300 -0.079 0.000 1.205 132 P CA -0.065 63.055 63.100 0.033 0.000 0.771 132 P CB 1.504 33.208 31.700 0.007 0.000 0.858 133 I N 0.941 121.315 120.570 -0.326 0.000 2.394 133 I HA -0.136 4.036 4.170 0.004 0.000 0.251 133 I C 0.701 176.647 176.117 -0.286 0.000 1.136 133 I CA 1.464 62.301 61.300 -0.772 0.000 1.425 133 I CB 0.262 37.797 38.000 -0.774 0.000 1.079 133 I HN 0.374 nan 8.210 nan 0.000 0.425 134 S N -1.027 114.632 115.700 -0.068 0.000 2.552 134 S HA 0.395 4.867 4.470 0.004 0.000 0.272 134 S C -0.446 174.186 174.600 0.053 0.000 1.150 134 S CA -0.485 57.742 58.200 0.045 0.000 0.849 134 S CB 1.141 64.460 63.200 0.198 0.000 1.113 134 S HN 0.434 nan 8.310 nan 0.000 0.458 135 E N 1.457 121.678 120.200 0.035 0.000 3.229 135 E HA -0.255 4.098 4.350 0.004 0.000 0.354 135 E C -0.007 176.604 176.600 0.019 0.000 1.487 135 E CA 2.019 58.437 56.400 0.029 0.000 1.617 135 E CB -0.719 29.009 29.700 0.045 0.000 1.768 135 E HN 0.791 nan 8.360 nan 0.000 0.497 136 N N 0.992 119.704 118.700 0.020 0.000 2.238 136 N HA 0.163 4.905 4.740 0.004 0.000 0.235 136 N C -0.397 175.119 175.510 0.011 0.000 1.209 136 N CA -0.034 53.024 53.050 0.015 0.000 0.879 136 N CB -0.171 38.324 38.487 0.013 0.000 1.136 136 N HN 0.409 nan 8.380 nan 0.000 0.517 137 I N 1.879 122.454 120.570 0.008 0.000 2.662 137 I HA 0.074 4.246 4.170 0.004 0.000 0.285 137 I C -1.884 174.224 176.117 -0.017 0.000 1.161 137 I CA -1.266 60.028 61.300 -0.010 0.000 1.415 137 I CB 0.031 38.013 38.000 -0.029 0.000 1.385 137 I HN -0.159 nan 8.210 nan 0.000 0.552 138 P HA 0.022 nan 4.420 nan 0.000 0.265 138 P C -0.616 176.687 177.300 0.005 0.000 1.193 138 P CA -0.045 63.062 63.100 0.012 0.000 0.765 138 P CB 0.337 32.044 31.700 0.012 0.000 0.823 139 N N 1.177 119.900 118.700 0.038 0.000 2.508 139 N HA 0.082 4.824 4.740 0.004 0.000 0.264 139 N C -0.044 175.515 175.510 0.081 0.000 1.216 139 N CA 0.262 53.340 53.050 0.046 0.000 0.943 139 N CB 0.260 38.760 38.487 0.022 0.000 1.113 139 N HN 0.324 nan 8.380 nan 0.000 0.447 140 T N 0.900 115.494 114.554 0.067 0.000 2.928 140 T HA 0.039 4.391 4.350 0.004 0.000 0.305 140 T C 0.637 175.434 174.700 0.161 0.000 1.035 140 T CA -0.096 62.050 62.100 0.078 0.000 1.145 140 T CB -0.037 68.859 68.868 0.047 0.000 0.963 140 T HN 0.473 nan 8.240 nan 0.000 0.545 141 T N 2.915 117.554 114.554 0.142 0.000 2.769 141 T HA 0.523 4.875 4.350 0.004 0.000 0.293 141 T C -0.220 174.546 174.700 0.111 0.000 0.931 141 T CA -0.662 61.538 62.100 0.167 0.000 1.139 141 T CB -0.365 68.513 68.868 0.015 0.000 0.881 141 T HN 0.405 nan 8.240 nan 0.000 0.532 142 L N 3.591 124.889 121.223 0.126 0.000 2.409 142 L HA 0.632 4.974 4.340 0.004 0.000 0.262 142 L C 0.044 176.640 176.870 -0.457 0.000 0.992 142 L CA -1.268 53.423 54.840 -0.248 0.000 0.817 142 L CB 2.452 44.153 42.059 -0.596 0.000 1.350 142 L HN 0.959 nan 8.230 nan 0.000 0.411 143 H N -1.349 117.266 119.070 -0.758 0.000 2.894 143 H HA 0.600 5.159 4.556 0.004 0.000 0.368 143 H C -1.895 173.024 175.328 -0.681 0.000 1.181 143 H CA -1.090 54.485 56.048 -0.788 0.000 1.146 143 H CB 2.071 31.295 29.762 -0.896 0.000 1.839 143 H HN 0.389 nan 8.280 nan 0.000 0.557 144 W N 1.959 123.203 121.300 -0.093 0.000 2.819 144 W HA 0.371 5.033 4.660 0.003 0.000 0.337 144 W C -0.813 175.673 176.519 -0.055 0.000 1.077 144 W CA -0.967 56.384 57.345 0.009 0.000 1.226 144 W CB 2.655 32.248 29.460 0.222 0.000 1.419 144 W HN 0.444 nan 8.180 nan 0.000 0.502 145 M N 3.579 123.323 119.600 0.240 0.000 2.294 145 M HA 0.575 5.057 4.480 0.004 0.000 0.335 145 M C -1.458 174.966 176.300 0.206 0.000 1.079 145 M CA -0.280 55.128 55.300 0.180 0.000 0.982 145 M CB 1.360 34.095 32.600 0.225 0.000 1.651 145 M HN 0.360 nan 8.290 nan 0.000 0.437 146 I N 2.783 123.350 120.570 -0.006 0.000 2.498 146 I HA 0.509 4.681 4.170 0.004 0.000 0.290 146 I C -0.662 175.238 176.117 -0.362 0.000 1.032 146 I CA -0.440 60.764 61.300 -0.160 0.000 1.073 146 I CB 2.283 40.259 38.000 -0.040 0.000 1.251 146 I HN 0.627 nan 8.210 nan 0.000 0.426 147 S N 3.600 118.934 115.700 -0.609 0.000 2.556 147 S HA 0.664 5.136 4.470 0.004 0.000 0.271 147 S C -1.738 172.627 174.600 -0.391 0.000 1.135 147 S CA -0.593 57.281 58.200 -0.543 0.000 0.858 147 S CB 1.682 64.403 63.200 -0.799 0.000 1.114 147 S HN 0.793 nan 8.310 nan 0.000 0.468 148 D N 0.844 121.083 120.400 -0.268 0.000 2.781 148 D HA 0.298 4.941 4.640 0.004 0.000 0.295 148 D C 1.126 177.261 176.300 -0.274 0.000 1.143 148 D CA -0.652 53.216 54.000 -0.221 0.000 1.076 148 D CB -0.347 40.339 40.800 -0.190 0.000 1.444 148 D HN 0.509 nan 8.370 nan 0.000 0.567 149 I N -2.295 118.120 120.570 -0.259 0.000 3.334 149 I HA 0.030 4.202 4.170 0.004 0.000 0.282 149 I C 1.304 177.082 176.117 -0.564 0.000 1.313 149 I CA 1.133 62.217 61.300 -0.361 0.000 1.396 149 I CB -0.732 37.189 38.000 -0.131 0.000 1.054 149 I HN 0.426 nan 8.210 nan 0.000 0.495 150 T N -2.384 111.926 114.554 -0.406 0.000 3.081 150 T HA 0.335 4.687 4.350 0.004 0.000 0.255 150 T C 1.663 176.179 174.700 -0.307 0.000 1.113 150 T CA 0.585 62.514 62.100 -0.285 0.000 1.082 150 T CB 0.101 68.878 68.868 -0.152 0.000 0.939 150 T HN 0.691 nan 8.240 nan 0.000 0.506 151 G N 1.192 109.710 108.800 -0.470 0.000 2.176 151 G HA2 -0.207 3.755 3.960 0.004 0.000 0.253 151 G HA3 -0.207 3.755 3.960 0.004 0.000 0.253 151 G C 0.059 174.928 174.900 -0.052 0.000 0.979 151 G CA -0.064 44.950 45.100 -0.142 0.000 0.641 151 G HN 0.575 nan 8.290 nan 0.000 0.530 152 K N 1.032 121.372 120.400 -0.100 0.000 2.218 152 K HA 0.632 4.954 4.320 0.004 0.000 0.276 152 K C -0.108 176.438 176.600 -0.091 0.000 1.022 152 K CA 0.047 56.294 56.287 -0.067 0.000 0.946 152 K CB 1.456 33.914 32.500 -0.069 0.000 1.000 152 K HN 0.191 nan 8.250 nan 0.000 0.468 153 S N 2.184 117.849 115.700 -0.059 0.000 2.536 153 S HA 0.656 5.128 4.470 0.004 0.000 0.287 153 S C -0.196 174.366 174.600 -0.064 0.000 1.101 153 S CA -0.886 57.263 58.200 -0.085 0.000 0.950 153 S CB 1.229 64.401 63.200 -0.047 0.000 1.056 153 S HN 0.577 nan 8.310 nan 0.000 0.481 154 I N -1.051 119.468 120.570 -0.085 0.000 2.892 154 I HA 0.883 5.055 4.170 0.004 0.000 0.306 154 I C -1.293 174.767 176.117 -0.095 0.000 1.078 154 I CA -1.216 60.044 61.300 -0.067 0.000 1.032 154 I CB 1.878 39.857 38.000 -0.035 0.000 1.229 154 I HN 0.286 nan 8.210 nan 0.000 0.435 155 V N 4.134 123.977 119.914 -0.118 0.000 2.540 155 V HA 0.457 4.579 4.120 0.004 0.000 0.302 155 V C -0.261 175.876 176.094 0.070 0.000 1.035 155 V CA -0.641 61.581 62.300 -0.129 0.000 0.873 155 V CB 1.909 33.418 31.823 -0.522 0.000 0.992 155 V HN 0.558 nan 8.190 nan 0.000 0.428 156 V N 4.692 124.678 119.914 0.120 0.000 2.357 156 V HA 0.528 4.650 4.120 0.004 0.000 0.284 156 V C -0.274 175.933 176.094 0.189 0.000 1.018 156 V CA -0.481 61.915 62.300 0.160 0.000 0.841 156 V CB 1.410 33.356 31.823 0.206 0.000 0.991 156 V HN 0.953 nan 8.190 nan 0.000 0.437 157 E N 3.620 123.913 120.200 0.155 0.000 2.260 157 E HA 0.370 4.723 4.350 0.004 0.000 0.266 157 E C -1.030 175.684 176.600 0.190 0.000 0.887 157 E CA -0.555 55.932 56.400 0.146 0.000 0.777 157 E CB 2.728 32.528 29.700 0.167 0.000 1.205 157 E HN 0.678 nan 8.360 nan 0.000 0.414 158 Q N 2.689 122.627 119.800 0.230 0.000 2.303 158 Q HA 0.274 4.617 4.340 0.004 0.000 0.257 158 Q C -0.459 175.650 176.000 0.181 0.000 0.941 158 Q CA -0.255 55.657 55.803 0.181 0.000 0.931 158 Q CB 0.957 29.806 28.738 0.185 0.000 1.215 158 Q HN 0.663 nan 8.270 nan 0.000 0.437 159 T N -0.291 114.354 114.554 0.153 0.000 2.870 159 T HA 0.315 4.667 4.350 0.004 0.000 0.277 159 T C 0.882 175.622 174.700 0.067 0.000 1.000 159 T CA -0.589 61.588 62.100 0.128 0.000 0.982 159 T CB 0.892 69.860 68.868 0.166 0.000 1.249 159 T HN 0.712 nan 8.240 nan 0.000 0.589 160 K N -0.150 120.280 120.400 0.051 0.000 2.362 160 K HA -0.059 4.263 4.320 0.004 0.000 0.200 160 K C 1.832 178.455 176.600 0.039 0.000 1.046 160 K CA 1.240 57.547 56.287 0.033 0.000 0.952 160 K CB -0.020 32.494 32.500 0.023 0.000 0.753 160 K HN 0.736 nan 8.250 nan 0.000 0.466 161 E N 1.862 122.093 120.200 0.051 0.000 2.030 161 E HA -0.062 4.290 4.350 0.004 0.000 0.189 161 E C 0.019 176.642 176.600 0.038 0.000 0.974 161 E CA 0.832 57.259 56.400 0.044 0.000 0.807 161 E CB 0.400 30.132 29.700 0.052 0.000 0.771 161 E HN 0.399 nan 8.360 nan 0.000 0.451 162 K N -0.939 119.487 120.400 0.043 0.000 2.672 162 K HA 0.260 4.582 4.320 0.004 0.000 0.295 162 K C -1.458 175.162 176.600 0.032 0.000 1.042 162 K CA -0.853 55.451 56.287 0.028 0.000 0.869 162 K CB 0.418 32.924 32.500 0.010 0.000 1.541 162 K HN 0.013 nan 8.250 nan 0.000 0.396 163 L N 2.478 123.709 121.223 0.013 0.000 2.295 163 L HA 0.306 4.648 4.340 0.004 0.000 0.288 163 L C -1.090 175.750 176.870 -0.050 0.000 1.079 163 L CA -0.051 54.792 54.840 0.006 0.000 0.830 163 L CB -0.148 41.911 42.059 0.001 0.000 1.200 163 L HN 0.480 nan 8.230 nan 0.000 0.438 164 N N 4.339 122.990 118.700 -0.081 0.000 2.472 164 N HA 0.296 5.038 4.740 0.004 0.000 0.277 164 N C -1.029 174.271 175.510 -0.349 0.000 1.081 164 N CA -0.266 52.602 53.050 -0.303 0.000 0.973 164 N CB 2.063 40.292 38.487 -0.431 0.000 1.105 164 N HN 0.331 nan 8.380 nan 0.000 0.470 165 V N 3.786 123.447 119.914 -0.422 0.000 2.349 165 V HA 0.372 4.494 4.120 0.004 0.000 0.284 165 V C -0.648 175.265 176.094 -0.302 0.000 1.014 165 V CA -0.656 61.492 62.300 -0.254 0.000 0.826 165 V CB -0.151 31.608 31.823 -0.106 0.000 1.009 165 V HN 0.407 nan 8.190 nan 0.000 0.431 166 F N 1.691 121.644 119.950 0.004 0.000 2.399 166 F HA 0.479 5.008 4.527 0.003 0.000 0.334 166 F C 0.754 176.544 175.800 -0.016 0.000 1.097 166 F CA -0.799 57.223 58.000 0.038 0.000 1.076 166 F CB 0.824 39.890 39.000 0.110 0.000 1.162 166 F HN 0.374 nan 8.300 nan 0.000 0.495 167 D N 1.789 122.331 120.400 0.237 0.000 2.383 167 D HA -0.003 4.639 4.640 0.004 0.000 0.252 167 D C -0.190 176.239 176.300 0.215 0.000 1.166 167 D CA 0.172 54.265 54.000 0.156 0.000 0.879 167 D CB 0.449 41.328 40.800 0.133 0.000 1.164 167 D HN 0.288 nan 8.370 nan 0.000 0.462 168 N N 2.173 120.938 118.700 0.109 0.000 2.589 168 N HA 0.095 4.837 4.740 0.004 0.000 0.232 168 N C -0.330 175.285 175.510 0.176 0.000 1.015 168 N CA -0.258 52.892 53.050 0.167 0.000 0.931 168 N CB -0.027 38.436 38.487 -0.040 0.000 1.150 168 N HN 0.236 nan 8.380 nan 0.000 0.512 169 N N 2.835 121.666 118.700 0.218 0.000 2.270 169 N HA 0.123 4.865 4.740 0.004 0.000 0.198 169 N C 0.908 176.482 175.510 0.106 0.000 1.117 169 N CA -0.055 53.074 53.050 0.131 0.000 0.845 169 N CB 0.640 39.191 38.487 0.107 0.000 0.980 169 N HN 0.494 nan 8.380 nan 0.000 0.486 170 I N -1.057 119.606 120.570 0.156 0.000 3.081 170 I HA 0.209 4.382 4.170 0.004 0.000 0.274 170 I C 1.721 177.841 176.117 0.003 0.000 1.178 170 I CA 0.669 62.009 61.300 0.066 0.000 1.460 170 I CB -1.127 36.942 38.000 0.115 0.000 1.137 170 I HN 0.171 nan 8.210 nan 0.000 0.443 171 G N 2.098 110.932 108.800 0.057 0.000 2.143 171 G HA2 -0.182 3.780 3.960 0.004 0.000 0.249 171 G HA3 -0.182 3.780 3.960 0.004 0.000 0.249 171 G C 0.352 175.250 174.900 -0.004 0.000 0.981 171 G CA 0.455 45.577 45.100 0.036 0.000 0.665 171 G HN 0.541 nan 8.290 nan 0.000 0.528 172 V N -3.127 116.755 119.914 -0.053 0.000 3.130 172 V HA 0.977 5.099 4.120 0.004 0.000 0.310 172 V C -0.741 175.315 176.094 -0.063 0.000 1.158 172 V CA -1.144 61.054 62.300 -0.170 0.000 1.029 172 V CB 2.307 33.857 31.823 -0.455 0.000 1.057 172 V HN 1.201 nan 8.190 nan 0.000 0.436 173 L N 1.915 123.109 121.223 -0.048 0.000 2.506 173 L HA 0.892 5.235 4.340 0.004 0.000 0.257 173 L C 0.258 177.200 176.870 0.120 0.000 0.964 173 L CA 0.946 55.875 54.840 0.148 0.000 0.836 173 L CB 2.267 44.350 42.059 0.041 0.000 1.384 173 L HN 1.293 nan 8.230 nan 0.000 0.410 174 T N 0.198 114.915 114.554 0.271 0.000 1.594 174 T HA 0.614 4.966 4.350 0.004 0.000 0.179 174 T C 0.189 175.096 174.700 0.344 0.000 0.686 174 T CA -0.009 62.222 62.100 0.219 0.000 1.183 174 T CB 0.339 69.323 68.868 0.194 0.000 3.378 174 T HN 0.592 nan 8.240 nan 0.000 0.412 175 N N 0.018 118.895 118.700 0.294 0.000 3.427 175 N HA 0.588 5.331 4.740 0.004 0.000 0.364 175 N C -1.039 174.678 175.510 0.346 0.000 1.538 175 N CA -0.857 52.364 53.050 0.285 0.000 0.662 175 N CB 0.653 39.244 38.487 0.174 0.000 1.881 175 N HN 0.460 nan 8.380 nan 0.000 0.634 176 S N 1.529 117.370 115.700 0.235 0.000 2.579 176 S HA 0.225 4.698 4.470 0.004 0.000 0.275 176 S C -2.143 172.546 174.600 0.148 0.000 1.345 176 S CA -0.630 57.689 58.200 0.198 0.000 1.031 176 S CB 0.461 63.617 63.200 -0.073 0.000 0.892 176 S HN 0.289 nan 8.310 nan 0.000 0.529 177 P HA 0.198 nan 4.420 nan 0.000 0.318 177 P C 0.078 177.477 177.300 0.165 0.000 1.309 177 P CA -0.558 62.435 63.100 -0.178 0.000 0.736 177 P CB -0.292 30.862 31.700 -0.911 0.000 1.440 178 T N -3.097 111.487 114.554 0.051 0.000 2.795 178 T HA 0.010 4.362 4.350 0.004 0.000 0.314 178 T C 0.918 175.770 174.700 0.253 0.000 1.069 178 T CA -0.114 62.171 62.100 0.309 0.000 1.071 178 T CB -0.358 68.624 68.868 0.190 0.000 0.988 178 T HN 0.191 nan 8.240 nan 0.000 0.543 179 F N 1.994 121.929 119.950 -0.025 0.000 2.134 179 F HA -0.110 4.419 4.527 0.004 0.000 0.299 179 F C 2.275 177.875 175.800 -0.334 0.000 1.097 179 F CA 2.215 60.083 58.000 -0.219 0.000 1.264 179 F CB -0.494 38.192 39.000 -0.524 0.000 1.001 179 F HN 0.816 nan 8.300 nan 0.000 0.479 180 D N -1.253 118.841 120.400 -0.510 0.000 2.178 180 D HA -0.315 4.328 4.640 0.004 0.000 0.201 180 D C 2.187 178.332 176.300 -0.259 0.000 0.980 180 D CA 1.249 55.024 54.000 -0.375 0.000 0.842 180 D CB -1.569 39.151 40.800 -0.133 0.000 0.948 180 D HN 0.578 nan 8.370 nan 0.000 0.472 181 W N 1.645 122.730 121.300 -0.357 0.000 2.355 181 W HA -0.163 4.500 4.660 0.003 0.000 0.309 181 W C 2.547 178.784 176.519 -0.469 0.000 1.206 181 W CA 1.718 58.833 57.345 -0.383 0.000 1.284 181 W CB -0.206 28.992 29.460 -0.436 0.000 1.145 181 W HN -0.014 nan 8.180 nan 0.000 0.502 182 H N -0.820 118.145 119.070 -0.175 0.000 2.353 182 H HA -0.148 4.411 4.556 0.004 0.000 0.300 182 H C 2.279 177.210 175.328 -0.662 0.000 1.090 182 H CA 2.092 57.786 56.048 -0.589 0.000 1.327 182 H CB -0.869 28.028 29.762 -1.442 0.000 1.383 182 H HN 0.092 nan 8.280 nan 0.000 0.508 183 V N 1.241 120.827 119.914 -0.548 0.000 2.343 183 V HA -0.248 3.874 4.120 0.004 0.000 0.247 183 V C 2.821 178.753 176.094 -0.270 0.000 1.051 183 V CA 1.592 63.664 62.300 -0.380 0.000 1.036 183 V CB -0.967 30.579 31.823 -0.461 0.000 0.654 183 V HN 0.457 nan 8.190 nan 0.000 0.451 184 A N 0.202 122.812 122.820 -0.350 0.000 1.969 184 A HA -0.230 4.092 4.320 0.004 0.000 0.218 184 A C 2.056 179.417 177.584 -0.372 0.000 1.169 184 A CA 1.976 53.811 52.037 -0.336 0.000 0.635 184 A CB -0.761 18.007 19.000 -0.387 0.000 0.810 184 A HN 0.576 nan 8.150 nan 0.000 0.445 185 N N 0.123 118.505 118.700 -0.529 0.000 2.309 185 N HA -0.062 4.680 4.740 0.004 0.000 0.182 185 N C 1.457 176.968 175.510 0.000 0.000 1.018 185 N CA 1.091 53.885 53.050 -0.426 0.000 0.876 185 N CB -0.455 37.647 38.487 -0.642 0.000 0.972 185 N HN 0.497 nan 8.380 nan 0.000 0.434 186 L N 0.159 121.420 121.223 0.062 0.000 2.127 186 L HA -0.169 4.173 4.340 0.004 0.000 0.211 186 L C 1.613 178.642 176.870 0.265 0.000 1.089 186 L CA 0.829 55.832 54.840 0.272 0.000 0.757 186 L CB -0.517 41.631 42.059 0.149 0.000 0.899 186 L HN 0.227 nan 8.230 nan 0.000 0.434 187 N N -0.081 118.659 118.700 0.067 0.000 2.348 187 N HA -0.241 4.501 4.740 0.004 0.000 0.185 187 N C 1.789 177.282 175.510 -0.029 0.000 1.019 187 N CA 0.952 54.012 53.050 0.018 0.000 0.880 187 N CB -0.170 38.283 38.487 -0.056 0.000 0.965 187 N HN 0.475 nan 8.380 nan 0.000 0.437 188 Q N -0.572 119.167 119.800 -0.102 0.000 2.291 188 Q HA -0.068 4.274 4.340 0.004 0.000 0.205 188 Q C 0.231 175.942 176.000 -0.482 0.000 0.970 188 Q CA 1.056 56.648 55.803 -0.351 0.000 0.876 188 Q CB 0.106 28.512 28.738 -0.554 0.000 0.935 188 Q HN 0.446 nan 8.270 nan 0.000 0.455 189 Y N -1.084 119.222 120.300 0.010 0.000 2.681 189 Y HA 0.114 4.667 4.550 0.004 0.000 0.267 189 Y C 1.377 177.249 175.900 -0.046 0.000 1.166 189 Y CA -0.359 57.699 58.100 -0.070 0.000 1.209 189 Y CB 0.477 38.838 38.460 -0.165 0.000 1.161 189 Y HN 0.045 nan 8.280 nan 0.000 0.534 190 V N -2.762 117.210 119.914 0.098 0.000 2.867 190 V HA -0.119 4.003 4.120 0.004 0.000 0.260 190 V C 1.884 177.981 176.094 0.005 0.000 1.099 190 V CA 2.057 64.406 62.300 0.083 0.000 1.122 190 V CB -0.892 30.957 31.823 0.043 0.000 0.708 190 V HN 0.438 nan 8.190 nan 0.000 0.490 191 G N -0.061 108.714 108.800 -0.041 0.000 2.920 191 G HA2 0.240 4.203 3.960 0.004 0.000 0.208 191 G HA3 0.240 4.203 3.960 0.004 0.000 0.208 191 G C 0.560 175.400 174.900 -0.100 0.000 1.159 191 G CA -0.355 44.707 45.100 -0.063 0.000 0.784 191 G HN 0.513 nan 8.290 nan 0.000 0.535 192 L N 0.483 121.611 121.223 -0.158 0.000 2.439 192 L HA 0.408 4.750 4.340 0.004 0.000 0.269 192 L C 0.474 177.167 176.870 -0.295 0.000 1.179 192 L CA -0.020 54.666 54.840 -0.256 0.000 0.828 192 L CB 0.750 42.516 42.059 -0.489 0.000 1.106 192 L HN 0.058 nan 8.230 nan 0.000 0.467 193 R N 1.479 121.814 120.500 -0.276 0.000 2.574 193 R HA 0.245 4.587 4.340 0.004 0.000 0.288 193 R C -0.532 175.646 176.300 -0.204 0.000 1.004 193 R CA -0.667 55.261 56.100 -0.286 0.000 0.895 193 R CB 1.614 31.838 30.300 -0.126 0.000 1.191 193 R HN 0.392 nan 8.270 nan 0.000 0.444 194 Y N -0.370 119.941 120.300 0.019 0.000 2.420 194 Y HA 0.086 4.639 4.550 0.004 0.000 0.292 194 Y C 0.611 176.517 175.900 0.010 0.000 1.119 194 Y CA -0.057 58.053 58.100 0.016 0.000 1.229 194 Y CB 0.018 38.497 38.460 0.031 0.000 1.026 194 Y HN 0.338 nan 8.280 nan 0.000 0.554 195 N N 1.801 120.574 118.700 0.121 0.000 2.520 195 N HA 0.038 4.780 4.740 0.004 0.000 0.273 195 N C -0.043 175.495 175.510 0.046 0.000 1.155 195 N CA -0.264 52.831 53.050 0.075 0.000 0.967 195 N CB 0.590 39.110 38.487 0.054 0.000 1.092 195 N HN 0.143 nan 8.380 nan 0.000 0.457 196 Q N 1.016 120.841 119.800 0.042 0.000 2.286 196 Q HA 0.068 4.411 4.340 0.004 0.000 0.290 196 Q C -1.043 174.973 176.000 0.027 0.000 1.049 196 Q CA 0.244 56.066 55.803 0.031 0.000 0.923 196 Q CB 0.428 29.182 28.738 0.027 0.000 1.183 196 Q HN 0.346 nan 8.270 nan 0.000 0.383 197 V N 8.959 128.889 119.914 0.028 0.000 2.304 197 V HA 0.217 4.339 4.120 0.004 0.000 0.269 197 V C -1.533 174.586 176.094 0.042 0.000 1.036 197 V CA -1.043 61.280 62.300 0.037 0.000 0.840 197 V CB 0.970 32.822 31.823 0.048 0.000 1.036 197 V HN 0.927 nan 8.190 nan 0.000 0.466 198 P HA -0.005 nan 4.420 nan 0.000 0.224 198 P C 0.235 177.562 177.300 0.046 0.000 1.157 198 P CA 0.836 63.956 63.100 0.034 0.000 0.799 198 P CB 0.662 32.377 31.700 0.024 0.000 0.809 199 E N -1.780 118.458 120.200 0.063 0.000 2.430 199 E HA 0.579 4.931 4.350 0.004 0.000 0.279 199 E C -1.817 174.875 176.600 0.154 0.000 1.003 199 E CA -1.058 55.393 56.400 0.086 0.000 0.801 199 E CB 1.390 31.118 29.700 0.045 0.000 1.313 199 E HN -0.104 nan 8.360 nan 0.000 0.459 200 F N 1.087 121.033 119.950 -0.007 0.000 2.607 200 F HA 0.372 4.901 4.527 0.004 0.000 0.322 200 F C -1.178 174.618 175.800 -0.007 0.000 1.176 200 F CA -0.734 57.261 58.000 -0.008 0.000 0.977 200 F CB 1.988 40.982 39.000 -0.010 0.000 1.242 200 F HN 0.465 nan 8.300 nan 0.000 0.465 201 K N 6.818 127.064 120.400 -0.256 0.000 2.250 201 K HA 0.332 4.654 4.320 0.004 0.000 0.285 201 K C -0.979 175.595 176.600 -0.044 0.000 1.097 201 K CA -0.490 55.729 56.287 -0.114 0.000 0.913 201 K CB 0.621 33.027 32.500 -0.156 0.000 1.179 201 K HN 0.750 nan 8.250 nan 0.000 0.462 202 L N 6.206 127.548 121.223 0.197 0.000 2.512 202 L HA 0.226 4.568 4.340 0.004 0.000 0.247 202 L C 0.663 177.597 176.870 0.106 0.000 1.204 202 L CA 0.741 55.731 54.840 0.249 0.000 1.153 202 L CB -0.046 42.167 42.059 0.257 0.000 1.415 202 L HN 1.031 nan 8.230 nan 0.000 0.406 203 G N 1.789 110.621 108.800 0.053 0.000 2.620 203 G HA2 -0.410 3.552 3.960 0.004 0.000 0.315 203 G HA3 -0.410 3.552 3.960 0.004 0.000 0.315 203 G C 0.761 175.673 174.900 0.019 0.000 1.179 203 G CA 0.508 45.623 45.100 0.025 0.000 0.971 203 G HN 0.469 nan 8.290 nan 0.000 0.544 204 D N 1.420 121.833 120.400 0.022 0.000 2.355 204 D HA 0.151 4.793 4.640 0.004 0.000 0.218 204 D C 1.252 177.565 176.300 0.022 0.000 1.004 204 D CA 1.101 55.111 54.000 0.016 0.000 0.880 204 D CB 0.408 41.215 40.800 0.013 0.000 0.911 204 D HN 0.421 nan 8.370 nan 0.000 0.528 205 Q N 0.506 120.327 119.800 0.036 0.000 2.333 205 Q HA 0.265 4.608 4.340 0.004 0.000 0.265 205 Q C -1.094 174.941 176.000 0.057 0.000 0.989 205 Q CA -0.412 55.416 55.803 0.042 0.000 0.842 205 Q CB 1.378 30.143 28.738 0.044 0.000 1.262 205 Q HN -0.295 nan 8.270 nan 0.000 0.451 206 S N 4.525 120.252 115.700 0.045 0.000 2.465 206 S HA 0.430 4.902 4.470 0.004 0.000 0.279 206 S C -0.434 174.206 174.600 0.066 0.000 1.201 206 S CA -0.546 57.685 58.200 0.052 0.000 1.053 206 S CB 0.157 63.376 63.200 0.031 0.000 0.953 206 S HN 0.584 nan 8.310 nan 0.000 0.488 207 L N 3.040 124.326 121.223 0.105 0.000 2.295 207 L HA 0.555 4.898 4.340 0.004 0.000 0.285 207 L C 0.505 177.425 176.870 0.085 0.000 1.035 207 L CA -0.437 54.461 54.840 0.096 0.000 0.806 207 L CB 1.557 43.692 42.059 0.127 0.000 1.214 207 L HN 0.494 nan 8.230 nan 0.000 0.426 208 T N 2.117 116.702 114.554 0.051 0.000 2.841 208 T HA 0.635 4.987 4.350 0.004 0.000 0.283 208 T C -0.161 174.557 174.700 0.030 0.000 1.000 208 T CA -0.467 61.658 62.100 0.041 0.000 0.977 208 T CB 1.384 70.269 68.868 0.028 0.000 0.979 208 T HN 0.681 nan 8.240 nan 0.000 0.446 209 A N 4.809 127.647 122.820 0.031 0.000 2.546 209 A HA 0.343 4.665 4.320 0.004 0.000 0.243 209 A C 1.288 178.880 177.584 0.014 0.000 1.063 209 A CA -0.024 52.025 52.037 0.020 0.000 0.757 209 A CB -0.227 18.786 19.000 0.022 0.000 0.991 209 A HN 0.964 nan 8.150 nan 0.000 0.503 210 L N 2.239 123.467 121.223 0.008 0.000 2.529 210 L HA 0.302 4.644 4.340 0.004 0.000 0.223 210 L C 1.228 178.102 176.870 0.006 0.000 1.113 210 L CA 0.660 55.504 54.840 0.006 0.000 0.861 210 L CB -0.298 41.763 42.059 0.003 0.000 1.012 210 L HN 0.860 nan 8.230 nan 0.000 0.461 211 G N -1.485 107.319 108.800 0.006 0.000 2.550 211 G HA2 0.301 4.263 3.960 0.004 0.000 0.293 211 G HA3 0.301 4.263 3.960 0.004 0.000 0.293 211 G C -1.535 173.369 174.900 0.007 0.000 1.402 211 G CA -0.593 44.510 45.100 0.006 0.000 0.784 211 G HN -0.265 nan 8.290 nan 0.000 0.482 212 Q N -0.431 119.373 119.800 0.007 0.000 2.352 212 Q HA 0.482 4.824 4.340 0.004 0.000 0.260 212 Q C 1.024 177.030 176.000 0.010 0.000 0.976 212 Q CA 1.158 56.967 55.803 0.010 0.000 0.881 212 Q CB 1.224 29.968 28.738 0.009 0.000 1.235 212 Q HN 1.977 nan 8.270 nan 0.000 0.419 213 G N 0.987 109.797 108.800 0.015 0.000 2.159 213 G HA2 -0.270 3.693 3.960 0.004 0.000 0.170 213 G HA3 -0.270 3.693 3.960 0.004 0.000 0.170 213 G C 0.737 175.642 174.900 0.009 0.000 1.007 213 G CA 0.427 45.537 45.100 0.017 0.000 0.672 213 G HN 0.622 nan 8.290 nan 0.000 0.507 214 T N -1.915 112.644 114.554 0.008 0.000 2.962 214 T HA 0.169 4.521 4.350 0.004 0.000 0.270 214 T C 2.385 177.081 174.700 -0.006 0.000 1.088 214 T CA 1.768 63.868 62.100 -0.000 0.000 1.127 214 T CB -0.187 68.684 68.868 0.005 0.000 0.883 214 T HN 1.141 nan 8.240 nan 0.000 0.493 215 G N 1.171 109.970 108.800 -0.001 0.000 2.484 215 G HA2 0.097 4.060 3.960 0.004 0.000 0.218 215 G HA3 0.097 4.060 3.960 0.004 0.000 0.218 215 G C 1.303 176.176 174.900 -0.045 0.000 1.130 215 G CA 0.183 45.272 45.100 -0.019 0.000 0.784 215 G HN 0.553 nan 8.290 nan 0.000 0.543 216 L N 1.219 122.425 121.223 -0.028 0.000 2.628 216 L HA 0.218 4.560 4.340 0.004 0.000 0.229 216 L C 0.424 177.266 176.870 -0.048 0.000 1.137 216 L CA -0.460 54.351 54.840 -0.049 0.000 0.909 216 L CB 0.510 42.562 42.059 -0.011 0.000 1.137 216 L HN -0.104 nan 8.230 nan 0.000 0.470 217 V N 1.274 121.166 119.914 -0.036 0.000 2.557 217 V HA 0.120 4.242 4.120 0.004 0.000 0.301 217 V C 1.359 177.436 176.094 -0.028 0.000 1.026 217 V CA 1.499 63.780 62.300 -0.032 0.000 1.137 217 V CB 0.341 32.143 31.823 -0.035 0.000 0.917 217 V HN 0.684 nan 8.190 nan 0.000 0.484 218 G N 3.873 112.666 108.800 -0.011 0.000 2.253 218 G HA2 -0.187 3.775 3.960 0.004 0.000 0.209 218 G HA3 -0.187 3.775 3.960 0.004 0.000 0.209 218 G C -0.134 174.808 174.900 0.069 0.000 0.997 218 G CA -0.050 45.066 45.100 0.027 0.000 0.640 218 G HN 0.726 nan 8.290 nan 0.000 0.496 219 L N 4.044 125.260 121.223 -0.011 0.000 2.513 219 L HA 0.491 4.834 4.340 0.004 0.000 0.272 219 L C -1.169 175.669 176.870 -0.053 0.000 1.187 219 L CA -1.265 53.525 54.840 -0.084 0.000 0.895 219 L CB 0.038 42.027 42.059 -0.117 0.000 1.147 219 L HN 0.138 nan 8.230 nan 0.000 0.483 220 P HA 0.206 nan 4.420 nan 0.000 0.276 220 P C 0.091 177.340 177.300 -0.085 0.000 1.230 220 P CA -0.296 62.785 63.100 -0.032 0.000 0.776 220 P CB 1.179 32.884 31.700 0.009 0.000 0.888 221 G N 1.867 110.606 108.800 -0.101 0.000 3.159 221 G HA2 0.018 3.980 3.960 0.004 0.000 0.232 221 G HA3 0.018 3.980 3.960 0.004 0.000 0.232 221 G C 0.289 174.984 174.900 -0.341 0.000 1.116 221 G CA -0.228 44.762 45.100 -0.183 0.000 0.767 221 G HN 0.632 nan 8.290 nan 0.000 0.547 222 D N -0.240 120.006 120.400 -0.257 0.000 2.447 222 D HA 0.170 4.812 4.640 0.004 0.000 0.265 222 D C -0.172 175.868 176.300 -0.434 0.000 1.250 222 D CA -0.510 53.312 54.000 -0.297 0.000 1.046 222 D CB 0.691 41.465 40.800 -0.043 0.000 1.095 222 D HN 0.025 nan 8.370 nan 0.000 0.555 223 F N -0.818 119.162 119.950 0.050 0.000 2.639 223 F HA 0.101 4.630 4.527 0.003 0.000 0.302 223 F C 1.054 176.890 175.800 0.059 0.000 1.097 223 F CA -0.600 57.430 58.000 0.051 0.000 1.294 223 F CB 0.136 39.162 39.000 0.044 0.000 1.027 223 F HN 0.216 nan 8.300 nan 0.000 0.550 224 T N -2.135 112.521 114.554 0.171 0.000 2.900 224 T HA 0.078 4.430 4.350 0.004 0.000 0.307 224 T C -1.640 173.157 174.700 0.162 0.000 1.065 224 T CA -1.355 60.832 62.100 0.144 0.000 1.105 224 T CB 1.174 70.108 68.868 0.111 0.000 0.979 224 T HN -0.140 nan 8.240 nan 0.000 0.544 225 P HA -0.089 nan 4.420 nan 0.000 0.216 225 P C 1.698 179.183 177.300 0.309 0.000 1.153 225 P CA 1.643 64.870 63.100 0.212 0.000 0.858 225 P CB -0.302 31.523 31.700 0.210 0.000 0.789 226 A N -0.772 122.258 122.820 0.351 0.000 1.902 226 A HA -0.168 4.155 4.320 0.004 0.000 0.217 226 A C 2.372 180.174 177.584 0.363 0.000 1.181 226 A CA 2.197 54.522 52.037 0.480 0.000 0.623 226 A CB -1.515 17.725 19.000 0.401 0.000 0.818 226 A HN 0.128 nan 8.150 nan 0.000 0.443 227 S N -0.534 115.301 115.700 0.225 0.000 2.368 227 S HA -0.126 4.347 4.470 0.004 0.000 0.224 227 S C 2.068 176.726 174.600 0.097 0.000 1.029 227 S CA 1.269 59.543 58.200 0.124 0.000 0.988 227 S CB -0.291 62.940 63.200 0.052 0.000 0.838 227 S HN 0.587 nan 8.310 nan 0.000 0.462 228 R N -0.122 120.452 120.500 0.122 0.000 2.096 228 R HA -0.023 4.320 4.340 0.004 0.000 0.235 228 R C 2.044 178.409 176.300 0.109 0.000 1.127 228 R CA 1.290 57.445 56.100 0.091 0.000 0.968 228 R CB -0.458 29.907 30.300 0.108 0.000 0.861 228 R HN 0.402 nan 8.270 nan 0.000 0.440 229 F N 1.544 121.515 119.950 0.035 0.000 2.095 229 F HA -0.256 4.274 4.527 0.004 0.000 0.298 229 F C 2.079 177.901 175.800 0.036 0.000 1.104 229 F CA 1.317 59.324 58.000 0.012 0.000 1.232 229 F CB 0.011 39.000 39.000 -0.018 0.000 0.987 229 F HN -0.125 nan 8.300 nan 0.000 0.475 230 I N 0.547 121.317 120.570 0.335 0.000 2.163 230 I HA -0.286 3.886 4.170 0.004 0.000 0.243 230 I C 2.456 178.668 176.117 0.158 0.000 1.085 230 I CA 1.530 62.954 61.300 0.207 0.000 1.347 230 I CB -1.467 36.466 38.000 -0.111 0.000 1.044 230 I HN 0.215 nan 8.210 nan 0.000 0.408 231 R N 0.134 120.663 120.500 0.049 0.000 2.070 231 R HA -0.137 4.205 4.340 0.004 0.000 0.233 231 R C 2.358 178.668 176.300 0.016 0.000 1.137 231 R CA 1.370 57.486 56.100 0.027 0.000 0.945 231 R CB -0.886 29.400 30.300 -0.024 0.000 0.845 231 R HN 0.258 nan 8.270 nan 0.000 0.430 232 V N 1.138 121.016 119.914 -0.060 0.000 2.407 232 V HA -0.197 3.925 4.120 0.004 0.000 0.248 232 V C 2.265 178.256 176.094 -0.172 0.000 1.055 232 V CA 1.930 64.148 62.300 -0.137 0.000 1.049 232 V CB -0.396 31.309 31.823 -0.197 0.000 0.662 232 V HN 0.408 nan 8.190 nan 0.000 0.455 233 A N -0.668 122.021 122.820 -0.219 0.000 1.877 233 A HA -0.166 4.156 4.320 0.004 0.000 0.216 233 A C 1.975 179.411 177.584 -0.247 0.000 1.186 233 A CA 2.230 54.089 52.037 -0.295 0.000 0.620 233 A CB -0.808 17.977 19.000 -0.359 0.000 0.822 233 A HN 0.580 nan 8.150 nan 0.000 0.443 234 F N -0.282 119.651 119.950 -0.028 0.000 2.234 234 F HA 0.068 4.597 4.527 0.004 0.000 0.296 234 F C 2.074 177.865 175.800 -0.016 0.000 1.089 234 F CA 0.792 58.836 58.000 0.073 0.000 1.343 234 F CB -0.283 38.801 39.000 0.140 0.000 1.040 234 F HN 0.069 nan 8.300 nan 0.000 0.498 235 L N -0.297 120.977 121.223 0.084 0.000 2.046 235 L HA -0.215 4.127 4.340 0.004 0.000 0.208 235 L C 2.673 179.473 176.870 -0.117 0.000 1.077 235 L CA 1.352 56.163 54.840 -0.048 0.000 0.747 235 L CB -0.586 41.444 42.059 -0.047 0.000 0.896 235 L HN 0.084 nan 8.230 nan 0.000 0.432 236 R N 0.492 120.924 120.500 -0.113 0.000 2.073 236 R HA -0.229 4.113 4.340 0.004 0.000 0.234 236 R C 1.987 178.218 176.300 -0.115 0.000 1.134 236 R CA 2.254 58.281 56.100 -0.122 0.000 0.952 236 R CB -0.280 29.939 30.300 -0.135 0.000 0.850 236 R HN 0.299 nan 8.270 nan 0.000 0.433 237 D N -0.136 120.200 120.400 -0.107 0.000 2.123 237 D HA -0.154 4.488 4.640 0.004 0.000 0.196 237 D C 1.753 177.977 176.300 -0.127 0.000 0.992 237 D CA 1.816 55.777 54.000 -0.066 0.000 0.833 237 D CB -0.064 40.734 40.800 -0.003 0.000 0.954 237 D HN 0.387 nan 8.370 nan 0.000 0.455 238 A N 0.069 122.665 122.820 -0.373 0.000 1.902 238 A HA -0.152 4.171 4.320 0.004 0.000 0.217 238 A C 2.333 179.715 177.584 -0.336 0.000 1.181 238 A CA 1.636 53.227 52.037 -0.744 0.000 0.623 238 A CB -0.762 17.464 19.000 -1.290 0.000 0.818 238 A HN 0.434 nan 8.150 nan 0.000 0.443 239 M N -0.657 118.807 119.600 -0.225 0.000 2.132 239 M HA -0.061 4.421 4.480 0.004 0.000 0.263 239 M C 1.875 178.123 176.300 -0.086 0.000 1.065 239 M CA 1.602 56.822 55.300 -0.134 0.000 1.122 239 M CB -0.262 32.277 32.600 -0.101 0.000 1.365 239 M HN 0.441 nan 8.290 nan 0.000 0.411 240 I N -0.070 120.456 120.570 -0.074 0.000 2.252 240 I HA -0.299 3.874 4.170 0.004 0.000 0.245 240 I C 2.233 178.335 176.117 -0.025 0.000 1.102 240 I CA 1.228 62.505 61.300 -0.038 0.000 1.385 240 I CB -0.384 37.601 38.000 -0.026 0.000 1.064 240 I HN 0.246 nan 8.210 nan 0.000 0.414 241 K N 0.579 120.965 120.400 -0.024 0.000 2.026 241 K HA -0.121 4.201 4.320 0.004 0.000 0.208 241 K C 1.671 178.273 176.600 0.003 0.000 1.048 241 K CA 1.429 57.723 56.287 0.011 0.000 0.929 241 K CB -0.076 32.461 32.500 0.062 0.000 0.713 241 K HN 0.294 nan 8.250 nan 0.000 0.439 242 N N -0.020 118.665 118.700 -0.026 0.000 2.368 242 N HA -0.014 4.728 4.740 0.004 0.000 0.178 242 N C -0.215 175.279 175.510 -0.026 0.000 1.076 242 N CA 0.761 53.800 53.050 -0.019 0.000 0.889 242 N CB 0.776 39.246 38.487 -0.028 0.000 1.040 242 N HN 0.123 nan 8.380 nan 0.000 0.463 243 D N -0.119 120.259 120.400 -0.037 0.000 2.865 243 D HA 0.052 4.694 4.640 0.004 0.000 0.347 243 D C 0.925 177.208 176.300 -0.028 0.000 1.498 243 D CA -0.061 53.919 54.000 -0.033 0.000 0.787 243 D CB 1.068 41.841 40.800 -0.045 0.000 1.190 243 D HN 0.070 nan 8.370 nan 0.000 0.445 244 K N 0.778 121.165 120.400 -0.022 0.000 2.074 244 K HA -0.163 4.159 4.320 0.004 0.000 0.209 244 K C 0.709 177.299 176.600 -0.017 0.000 1.048 244 K CA 1.288 57.564 56.287 -0.018 0.000 0.926 244 K CB 0.283 32.776 32.500 -0.012 0.000 0.713 244 K HN -0.075 nan 8.250 nan 0.000 0.444 245 D N -0.355 120.036 120.400 -0.015 0.000 2.363 245 D HA -0.006 4.636 4.640 0.004 0.000 0.226 245 D C 0.783 177.074 176.300 -0.014 0.000 1.020 245 D CA 0.505 54.496 54.000 -0.014 0.000 0.892 245 D CB 0.465 41.259 40.800 -0.011 0.000 0.900 245 D HN 0.071 nan 8.370 nan 0.000 0.531 246 S N -0.459 115.231 115.700 -0.016 0.000 2.540 246 S HA 0.228 4.701 4.470 0.004 0.000 0.222 246 S C 0.933 175.527 174.600 -0.009 0.000 1.008 246 S CA -0.424 57.767 58.200 -0.016 0.000 0.939 246 S CB 1.044 64.231 63.200 -0.022 0.000 0.865 246 S HN 0.172 nan 8.310 nan 0.000 0.499 247 I N 4.481 125.047 120.570 -0.008 0.000 2.581 247 I HA 0.088 4.260 4.170 0.004 0.000 0.285 247 I C -0.067 176.056 176.117 0.010 0.000 1.129 247 I CA 0.039 61.342 61.300 0.006 0.000 1.397 247 I CB 0.161 38.164 38.000 0.004 0.000 1.399 247 I HN 0.257 nan 8.210 nan 0.000 0.537 248 D N 4.808 125.224 120.400 0.027 0.000 2.798 248 D HA 0.165 4.807 4.640 0.004 0.000 0.308 248 D C 0.512 176.837 176.300 0.042 0.000 1.187 248 D CA -0.807 53.202 54.000 0.016 0.000 1.033 248 D CB 0.573 41.371 40.800 -0.003 0.000 1.445 248 D HN 0.192 nan 8.370 nan 0.000 0.550 249 L N -0.068 121.147 121.223 -0.014 0.000 2.021 249 L HA -0.080 4.262 4.340 0.004 0.000 0.215 249 L C 1.968 178.928 176.870 0.150 0.000 1.074 249 L CA 1.707 56.530 54.840 -0.028 0.000 0.760 249 L CB -0.841 41.069 42.059 -0.248 0.000 0.889 249 L HN 0.631 nan 8.230 nan 0.000 0.433 250 I N -0.381 120.247 120.570 0.097 0.000 2.493 250 I HA -0.198 3.974 4.170 0.004 0.000 0.254 250 I C 2.273 178.580 176.117 0.317 0.000 1.160 250 I CA 1.198 62.590 61.300 0.154 0.000 1.445 250 I CB -0.505 37.534 38.000 0.065 0.000 1.086 250 I HN 0.353 nan 8.210 nan 0.000 0.433 251 E N -0.245 120.121 120.200 0.276 0.000 2.110 251 E HA -0.279 4.073 4.350 0.004 0.000 0.193 251 E C 2.163 178.899 176.600 0.227 0.000 0.988 251 E CA 1.248 57.800 56.400 0.253 0.000 0.804 251 E CB -0.666 29.110 29.700 0.126 0.000 0.745 251 E HN 0.554 nan 8.360 nan 0.000 0.458 252 F N 0.556 120.549 119.950 0.072 0.000 2.095 252 F HA -0.244 4.286 4.527 0.006 0.000 0.298 252 F C 2.046 177.778 175.800 -0.113 0.000 1.104 252 F CA 1.479 59.448 58.000 -0.051 0.000 1.232 252 F CB -0.258 38.667 39.000 -0.125 0.000 0.987 252 F HN -0.085 nan 8.300 nan 0.000 0.475 253 F N -0.757 119.291 119.950 0.165 0.000 2.186 253 F HA -0.190 4.338 4.527 0.003 0.000 0.299 253 F C 2.672 178.413 175.800 -0.099 0.000 1.090 253 F CA 1.432 59.439 58.000 0.013 0.000 1.307 253 F CB -0.808 38.153 39.000 -0.065 0.000 1.019 253 F HN 0.038 nan 8.300 nan 0.000 0.489 254 H N 0.010 119.171 119.070 0.152 0.000 2.353 254 H HA -0.126 4.432 4.556 0.003 0.000 0.300 254 H C 2.469 177.787 175.328 -0.018 0.000 1.090 254 H CA 1.893 57.972 56.048 0.053 0.000 1.327 254 H CB -0.512 29.269 29.762 0.031 0.000 1.383 254 H HN 0.283 nan 8.280 nan 0.000 0.508 255 I N 0.555 121.144 120.570 0.033 0.000 2.142 255 I HA -0.271 3.902 4.170 0.004 0.000 0.240 255 I C 2.510 178.554 176.117 -0.123 0.000 1.078 255 I CA 1.025 62.273 61.300 -0.087 0.000 1.343 255 I CB -0.266 37.614 38.000 -0.200 0.000 1.046 255 I HN 0.115 nan 8.210 nan 0.000 0.405 256 L N 0.246 121.350 121.223 -0.198 0.000 2.201 256 L HA -0.170 4.172 4.340 0.004 0.000 0.212 256 L C 2.072 178.918 176.870 -0.041 0.000 1.105 256 L CA 1.333 56.071 54.840 -0.169 0.000 0.775 256 L CB -0.777 41.125 42.059 -0.262 0.000 0.913 256 L HN 0.357 nan 8.230 nan 0.000 0.440 257 N N 0.106 118.809 118.700 0.004 0.000 2.205 257 N HA -0.248 4.495 4.740 0.004 0.000 0.186 257 N C 1.685 177.234 175.510 0.066 0.000 1.015 257 N CA 1.009 54.088 53.050 0.049 0.000 0.862 257 N CB -0.170 38.347 38.487 0.051 0.000 0.986 257 N HN 0.389 nan 8.380 nan 0.000 0.429 258 N N 1.354 120.081 118.700 0.045 0.000 2.309 258 N HA -0.108 4.634 4.740 0.004 0.000 0.182 258 N C 1.205 176.750 175.510 0.059 0.000 1.018 258 N CA 1.204 54.280 53.050 0.044 0.000 0.876 258 N CB 0.320 38.814 38.487 0.012 0.000 0.972 258 N HN 0.134 nan 8.380 nan 0.000 0.434 259 V N -2.217 117.735 119.914 0.063 0.000 3.376 259 V HA 0.541 4.663 4.120 0.004 0.000 0.313 259 V C 0.664 176.879 176.094 0.203 0.000 1.393 259 V CA -0.496 61.869 62.300 0.108 0.000 1.125 259 V CB -0.291 31.557 31.823 0.042 0.000 1.037 259 V HN 0.208 nan 8.190 nan 0.000 0.440 260 A N 1.318 124.250 122.820 0.186 0.000 2.440 260 A HA 0.690 5.013 4.320 0.004 0.000 0.251 260 A C 0.165 177.861 177.584 0.188 0.000 1.089 260 A CA -0.288 51.848 52.037 0.165 0.000 0.779 260 A CB 0.186 19.260 19.000 0.123 0.000 1.022 260 A HN 0.543 nan 8.150 nan 0.000 0.492 261 M N 2.060 121.686 119.600 0.044 0.000 2.235 261 M HA 0.333 4.815 4.480 0.004 0.000 0.351 261 M C -0.664 175.584 176.300 -0.086 0.000 1.178 261 M CA -0.071 55.084 55.300 -0.241 0.000 1.143 261 M CB 1.159 33.620 32.600 -0.231 0.000 1.530 261 M HN 0.382 nan 8.290 nan 0.000 0.461 262 V N 2.854 122.633 119.914 -0.224 0.000 2.555 262 V HA 0.393 4.515 4.120 0.004 0.000 0.302 262 V C 0.177 176.254 176.094 -0.029 0.000 1.038 262 V CA -0.982 61.329 62.300 0.019 0.000 0.887 262 V CB 1.645 33.481 31.823 0.022 0.000 0.991 262 V HN 0.795 nan 8.190 nan 0.000 0.434 263 R N 2.319 122.867 120.500 0.080 0.000 2.504 263 R HA 0.283 4.626 4.340 0.004 0.000 0.291 263 R C 1.298 177.589 176.300 -0.016 0.000 0.974 263 R CA 1.539 57.624 56.100 -0.026 0.000 1.077 263 R CB -0.167 30.140 30.300 0.011 0.000 0.926 263 R HN 1.199 nan 8.270 nan 0.000 0.407 264 G N 1.717 110.489 108.800 -0.045 0.000 2.279 264 G HA2 -0.337 3.626 3.960 0.004 0.000 0.223 264 G HA3 -0.337 3.626 3.960 0.004 0.000 0.223 264 G C 0.628 175.512 174.900 -0.026 0.000 1.015 264 G CA 0.346 45.432 45.100 -0.023 0.000 0.621 264 G HN 0.685 nan 8.290 nan 0.000 0.506 265 S N -0.689 114.977 115.700 -0.055 0.000 2.503 265 S HA 0.365 4.838 4.470 0.004 0.000 0.215 265 S C 0.770 175.336 174.600 -0.057 0.000 1.003 265 S CA 1.227 59.405 58.200 -0.036 0.000 0.910 265 S CB 0.529 63.724 63.200 -0.008 0.000 0.790 265 S HN 0.585 nan 8.310 nan 0.000 0.514 266 T N 4.010 118.489 114.554 -0.125 0.000 3.253 266 T HA 0.404 4.757 4.350 0.004 0.000 0.391 266 T C -0.602 174.066 174.700 -0.053 0.000 1.527 266 T CA -0.607 61.438 62.100 -0.091 0.000 1.268 266 T CB 0.350 69.114 68.868 -0.174 0.000 1.126 266 T HN 0.127 nan 8.240 nan 0.000 0.620 267 R N 2.611 123.099 120.500 -0.020 0.000 2.265 267 R HA 0.402 4.744 4.340 0.004 0.000 0.319 267 R C 0.947 177.246 176.300 -0.002 0.000 1.006 267 R CA -0.453 55.640 56.100 -0.012 0.000 0.880 267 R CB 0.849 31.147 30.300 -0.004 0.000 1.077 267 R HN 0.648 nan 8.270 nan 0.000 0.454 268 T N -2.228 112.325 114.554 -0.000 0.000 2.766 268 T HA 0.046 4.398 4.350 0.004 0.000 0.295 268 T C 1.728 176.430 174.700 0.004 0.000 1.024 268 T CA -0.465 61.639 62.100 0.006 0.000 1.018 268 T CB 0.723 69.599 68.868 0.014 0.000 1.002 268 T HN 0.372 nan 8.240 nan 0.000 0.532 269 V N -1.442 118.473 119.914 0.002 0.000 2.759 269 V HA 0.011 4.133 4.120 0.004 0.000 0.256 269 V C 1.721 177.815 176.094 -0.001 0.000 1.080 269 V CA 1.360 63.659 62.300 -0.001 0.000 1.101 269 V CB -1.310 30.509 31.823 -0.007 0.000 0.698 269 V HN 0.839 nan 8.190 nan 0.000 0.477 270 E N 0.289 120.490 120.200 0.002 0.000 2.476 270 E HA 0.170 4.523 4.350 0.004 0.000 0.191 270 E C 0.458 177.061 176.600 0.005 0.000 1.064 270 E CA 0.258 56.660 56.400 0.003 0.000 0.866 270 E CB -0.362 29.341 29.700 0.005 0.000 0.952 270 E HN 0.801 nan 8.360 nan 0.000 0.492 271 E N 0.123 120.326 120.200 0.005 0.000 2.340 271 E HA -0.238 4.114 4.350 0.004 0.000 0.240 271 E C -0.681 175.921 176.600 0.004 0.000 1.154 271 E CA 0.462 56.865 56.400 0.004 0.000 0.717 271 E CB -1.121 28.581 29.700 0.004 0.000 1.250 271 E HN 0.173 nan 8.360 nan 0.000 0.386 272 K N 0.122 120.525 120.400 0.005 0.000 2.318 272 K HA 0.476 4.798 4.320 0.004 0.000 0.249 272 K C -0.415 176.177 176.600 -0.013 0.000 0.942 272 K CA -0.757 55.532 56.287 0.003 0.000 0.808 272 K CB 1.821 34.334 32.500 0.021 0.000 1.189 272 K HN -0.109 nan 8.250 nan 0.000 0.428 273 S N 1.785 117.466 115.700 -0.033 0.000 2.448 273 S HA 0.028 4.500 4.470 0.004 0.000 0.279 273 S C -0.513 174.036 174.600 -0.085 0.000 1.195 273 S CA -0.353 57.808 58.200 -0.065 0.000 1.051 273 S CB 0.331 63.479 63.200 -0.087 0.000 0.948 273 S HN 0.413 nan 8.310 nan 0.000 0.493 274 D N 3.132 123.482 120.400 -0.084 0.000 2.348 274 D HA 0.344 4.986 4.640 0.004 0.000 0.253 274 D C -0.549 175.664 176.300 -0.144 0.000 1.161 274 D CA 0.047 53.992 54.000 -0.091 0.000 0.876 274 D CB 0.354 41.117 40.800 -0.062 0.000 1.160 274 D HN 0.358 nan 8.370 nan 0.000 0.459 275 L N 1.911 123.041 121.223 -0.155 0.000 2.354 275 L HA 0.383 4.726 4.340 0.004 0.000 0.264 275 L C 0.446 177.278 176.870 -0.063 0.000 1.008 275 L CA -1.044 53.687 54.840 -0.183 0.000 0.819 275 L CB 2.052 43.852 42.059 -0.432 0.000 1.339 275 L HN 0.118 nan 8.230 nan 0.000 0.420 276 T N 1.671 116.262 114.554 0.061 0.000 2.848 276 T HA 0.040 4.392 4.350 0.004 0.000 0.283 276 T C 1.018 175.847 174.700 0.214 0.000 0.919 276 T CA -0.281 61.884 62.100 0.108 0.000 1.071 276 T CB 0.394 69.344 68.868 0.136 0.000 0.912 276 T HN 0.467 nan 8.240 nan 0.000 0.570 277 Q N 2.037 121.910 119.800 0.123 0.000 2.079 277 Q HA -0.010 4.332 4.340 0.004 0.000 0.200 277 Q C 0.399 176.685 176.000 0.475 0.000 0.974 277 Q CA 1.374 57.335 55.803 0.263 0.000 0.840 277 Q CB 0.006 28.875 28.738 0.217 0.000 0.898 277 Q HN 0.929 nan 8.270 nan 0.000 0.430 278 Y N -3.425 117.076 120.300 0.335 0.000 2.638 278 Y HA 0.630 5.182 4.550 0.004 0.000 0.335 278 Y C -1.133 174.943 175.900 0.295 0.000 1.155 278 Y CA -1.283 57.041 58.100 0.373 0.000 1.046 278 Y CB 1.042 39.821 38.460 0.531 0.000 1.303 278 Y HN -0.330 nan 8.280 nan 0.000 0.460 279 T N 2.584 117.460 114.554 0.536 0.000 2.847 279 T HA 0.546 4.899 4.350 0.004 0.000 0.291 279 T C -0.858 174.110 174.700 0.447 0.000 0.998 279 T CA -0.793 61.514 62.100 0.345 0.000 0.967 279 T CB 0.830 69.844 68.868 0.242 0.000 0.954 279 T HN 0.856 nan 8.240 nan 0.000 0.441 280 S N 1.264 117.151 115.700 0.311 0.000 2.549 280 S HA 0.739 5.211 4.470 0.004 0.000 0.297 280 S C -0.399 174.079 174.600 -0.204 0.000 1.115 280 S CA -0.869 57.392 58.200 0.101 0.000 1.059 280 S CB 1.445 64.698 63.200 0.089 0.000 1.046 280 S HN 0.845 nan 8.310 nan 0.000 0.506 281 C N 4.938 124.022 119.300 -0.359 0.000 2.522 281 C HA 0.623 5.086 4.460 0.004 0.000 0.344 281 C C -0.812 173.979 174.990 -0.331 0.000 1.104 281 C CA -0.534 58.093 59.018 -0.652 0.000 1.317 281 C CB -0.251 26.929 27.740 -0.933 0.000 1.896 281 C HN 1.020 nan 8.230 nan 0.000 0.443 282 M N 5.241 124.668 119.600 -0.289 0.000 2.180 282 M HA 0.308 4.790 4.480 0.004 0.000 0.350 282 M C 0.004 176.321 176.300 0.028 0.000 1.125 282 M CA -0.088 55.175 55.300 -0.062 0.000 1.031 282 M CB 1.216 33.854 32.600 0.062 0.000 1.623 282 M HN 0.721 nan 8.290 nan 0.000 0.451 283 C N 6.120 125.487 119.300 0.111 0.000 2.289 283 C HA 0.277 4.739 4.460 0.004 0.000 0.340 283 C C 1.600 176.652 174.990 0.103 0.000 1.152 283 C CA -0.509 58.584 59.018 0.126 0.000 1.650 283 C CB -1.377 26.486 27.740 0.206 0.000 2.203 283 C HN 1.037 nan 8.230 nan 0.000 0.511 284 L N 3.422 124.712 121.223 0.112 0.000 2.046 284 L HA -0.103 4.240 4.340 0.004 0.000 0.208 284 L C 2.432 179.337 176.870 0.059 0.000 1.077 284 L CA 1.629 56.521 54.840 0.088 0.000 0.747 284 L CB -0.370 41.738 42.059 0.081 0.000 0.896 284 L HN 0.636 nan 8.230 nan 0.000 0.432 285 E N 0.354 120.599 120.200 0.075 0.000 2.077 285 E HA -0.187 4.166 4.350 0.004 0.000 0.193 285 E C 2.074 178.698 176.600 0.041 0.000 0.989 285 E CA 1.210 57.643 56.400 0.055 0.000 0.800 285 E CB 0.017 29.762 29.700 0.074 0.000 0.746 285 E HN 0.352 nan 8.360 nan 0.000 0.452 286 K N -1.262 119.169 120.400 0.051 0.000 2.361 286 K HA 0.145 4.468 4.320 0.004 0.000 0.196 286 K C 0.846 177.459 176.600 0.022 0.000 1.039 286 K CA 0.515 56.825 56.287 0.038 0.000 1.001 286 K CB 0.574 33.106 32.500 0.053 0.000 0.795 286 K HN 0.226 nan 8.250 nan 0.000 0.495 287 G N 2.225 111.044 108.800 0.032 0.000 2.198 287 G HA2 -0.258 3.704 3.960 0.004 0.000 0.260 287 G HA3 -0.258 3.704 3.960 0.004 0.000 0.260 287 G C -0.068 174.838 174.900 0.009 0.000 1.025 287 G CA -0.012 45.109 45.100 0.035 0.000 0.769 287 G HN 0.234 nan 8.290 nan 0.000 0.507 288 I N -0.097 120.449 120.570 -0.040 0.000 2.321 288 I HA 0.362 4.535 4.170 0.004 0.000 0.291 288 I C 0.093 176.087 176.117 -0.205 0.000 0.998 288 I CA -1.187 59.993 61.300 -0.200 0.000 1.227 288 I CB 1.276 39.033 38.000 -0.406 0.000 1.368 288 I HN 0.146 nan 8.210 nan 0.000 0.466 289 Y N 7.486 127.636 120.300 -0.249 0.000 2.454 289 Y HA 0.364 4.916 4.550 0.002 0.000 0.345 289 Y C -0.978 174.848 175.900 -0.122 0.000 0.970 289 Y CA -0.339 57.702 58.100 -0.099 0.000 1.204 289 Y CB 0.279 38.738 38.460 -0.000 0.000 1.122 289 Y HN 0.354 nan 8.280 nan 0.000 0.514 290 Y N 6.359 126.621 120.300 -0.063 0.000 2.334 290 Y HA 0.439 4.991 4.550 0.002 0.000 0.328 290 Y C -0.683 175.306 175.900 0.148 0.000 1.130 290 Y CA -0.679 57.463 58.100 0.070 0.000 1.163 290 Y CB 0.983 39.485 38.460 0.070 0.000 1.207 290 Y HN 0.582 nan 8.280 nan 0.000 0.471 291 Y N 0.793 121.252 120.300 0.265 0.000 2.592 291 Y HA 0.633 5.184 4.550 0.003 0.000 0.334 291 Y C -1.674 174.364 175.900 0.229 0.000 1.136 291 Y CA -1.407 56.872 58.100 0.297 0.000 1.042 291 Y CB 1.235 39.864 38.460 0.282 0.000 1.325 291 Y HN 0.626 nan 8.280 nan 0.000 0.457 292 N N 0.161 118.981 118.700 0.199 0.000 2.701 292 N HA 0.772 5.515 4.740 0.004 0.000 0.290 292 N C -1.207 174.432 175.510 0.215 0.000 1.338 292 N CA -0.167 52.857 53.050 -0.042 0.000 0.799 292 N CB 1.827 40.266 38.487 -0.080 0.000 1.491 292 N HN 0.977 nan 8.380 nan 0.000 0.540 293 T N -5.077 109.534 114.554 0.094 0.000 2.887 293 T HA 0.302 4.654 4.350 0.004 0.000 0.292 293 T C 0.387 175.196 174.700 0.180 0.000 1.087 293 T CA -0.678 61.546 62.100 0.206 0.000 1.009 293 T CB 0.882 69.772 68.868 0.037 0.000 1.203 293 T HN 0.451 nan 8.240 nan 0.000 0.518 294 Y N 1.001 121.391 120.300 0.150 0.000 2.165 294 Y HA -0.105 4.448 4.550 0.004 0.000 0.286 294 Y C 2.320 178.255 175.900 0.060 0.000 1.155 294 Y CA 2.136 60.296 58.100 0.100 0.000 1.164 294 Y CB -0.094 38.430 38.460 0.106 0.000 0.978 294 Y HN 0.802 nan 8.280 nan 0.000 0.513 295 E N -0.358 119.975 120.200 0.222 0.000 2.112 295 E HA -0.078 4.274 4.350 0.004 0.000 0.190 295 E C 0.189 176.799 176.600 0.016 0.000 0.979 295 E CA 0.863 57.340 56.400 0.128 0.000 0.814 295 E CB 0.015 29.797 29.700 0.136 0.000 0.762 295 E HN 0.151 nan 8.360 nan 0.000 0.460 296 N N 0.766 119.455 118.700 -0.019 0.000 2.531 296 N HA 0.034 4.776 4.740 0.004 0.000 0.268 296 N C -0.389 175.057 175.510 -0.106 0.000 1.023 296 N CA -0.361 52.645 53.050 -0.074 0.000 0.896 296 N CB 0.521 38.951 38.487 -0.095 0.000 1.233 296 N HN -0.044 nan 8.380 nan 0.000 0.512 297 N N 2.604 121.234 118.700 -0.117 0.000 2.467 297 N HA -0.089 4.653 4.740 0.004 0.000 0.184 297 N C 0.136 175.530 175.510 -0.193 0.000 1.106 297 N CA 0.231 53.199 53.050 -0.138 0.000 0.892 297 N CB 0.000 38.406 38.487 -0.136 0.000 0.969 297 N HN 0.659 nan 8.380 nan 0.000 0.454 298 Q N 0.865 120.551 119.800 -0.190 0.000 2.311 298 Q HA 0.145 4.487 4.340 0.004 0.000 0.272 298 Q C -0.380 175.454 176.000 -0.277 0.000 1.012 298 Q CA -0.224 55.448 55.803 -0.218 0.000 0.891 298 Q CB 0.586 29.220 28.738 -0.173 0.000 1.201 298 Q HN 0.278 nan 8.270 nan 0.000 0.391 299 I N 4.734 125.114 120.570 -0.317 0.000 2.533 299 I HA 0.007 4.179 4.170 0.004 0.000 0.284 299 I C 0.144 176.128 176.117 -0.221 0.000 1.109 299 I CA 0.032 61.137 61.300 -0.324 0.000 1.412 299 I CB 0.349 38.100 38.000 -0.415 0.000 1.396 299 I HN 0.570 nan 8.210 nan 0.000 0.543 300 N N 5.745 124.270 118.700 -0.292 0.000 2.405 300 N HA 0.663 5.405 4.740 0.004 0.000 0.299 300 N C -0.803 174.702 175.510 -0.007 0.000 1.075 300 N CA -0.555 52.367 53.050 -0.212 0.000 0.884 300 N CB 2.256 40.498 38.487 -0.407 0.000 1.194 300 N HN 0.592 nan 8.380 nan 0.000 0.491 301 A N 1.920 124.735 122.820 -0.009 0.000 2.343 301 A HA 0.699 5.021 4.320 0.004 0.000 0.316 301 A C -0.552 176.949 177.584 -0.139 0.000 1.104 301 A CA -0.603 51.374 52.037 -0.101 0.000 0.768 301 A CB 0.509 19.429 19.000 -0.133 0.000 1.213 301 A HN 0.646 nan 8.150 nan 0.000 0.456 302 I N 2.155 122.641 120.570 -0.140 0.000 2.410 302 I HA 0.258 4.430 4.170 0.004 0.000 0.286 302 I C -0.970 175.041 176.117 -0.175 0.000 1.009 302 I CA -0.407 60.767 61.300 -0.211 0.000 1.111 302 I CB 2.016 39.882 38.000 -0.222 0.000 1.262 302 I HN 0.581 nan 8.210 nan 0.000 0.443 303 D N 7.203 127.487 120.400 -0.194 0.000 2.359 303 D HA 0.219 4.861 4.640 0.004 0.000 0.230 303 D C 0.952 177.177 176.300 -0.125 0.000 1.118 303 D CA -0.526 53.389 54.000 -0.141 0.000 0.844 303 D CB 1.269 41.993 40.800 -0.126 0.000 1.059 303 D HN 0.603 nan 8.370 nan 0.000 0.493 304 M N 2.750 122.316 119.600 -0.056 0.000 2.296 304 M HA -0.074 4.408 4.480 0.004 0.000 0.265 304 M C 0.401 176.663 176.300 -0.064 0.000 1.064 304 M CA 1.129 56.409 55.300 -0.034 0.000 1.109 304 M CB -0.042 32.663 32.600 0.175 0.000 1.396 304 M HN 0.049 nan 8.290 nan 0.000 0.430 305 N N 1.544 120.225 118.700 -0.032 0.000 2.494 305 N HA -0.016 4.726 4.740 0.004 0.000 0.182 305 N C 1.115 176.594 175.510 -0.053 0.000 1.076 305 N CA 0.825 53.864 53.050 -0.019 0.000 0.908 305 N CB -0.075 38.410 38.487 -0.003 0.000 0.967 305 N HN 0.618 nan 8.380 nan 0.000 0.449 306 K N 0.380 120.723 120.400 -0.095 0.000 2.305 306 K HA 0.048 4.371 4.320 0.004 0.000 0.199 306 K C 0.351 176.872 176.600 -0.132 0.000 1.047 306 K CA 0.396 56.625 56.287 -0.096 0.000 0.976 306 K CB 0.349 32.790 32.500 -0.098 0.000 0.765 306 K HN 0.149 nan 8.250 nan 0.000 0.474 307 E N 1.339 121.394 120.200 -0.241 0.000 2.345 307 E HA 0.032 4.384 4.350 0.004 0.000 0.259 307 E C -0.300 176.197 176.600 -0.173 0.000 1.117 307 E CA -0.381 55.806 56.400 -0.355 0.000 0.913 307 E CB 0.398 29.494 29.700 -1.006 0.000 1.057 307 E HN -0.065 nan 8.360 nan 0.000 0.432 308 N N 1.597 120.249 118.700 -0.079 0.000 2.399 308 N HA 0.025 4.767 4.740 0.004 0.000 0.259 308 N C 0.761 176.409 175.510 0.229 0.000 1.160 308 N CA 0.083 53.172 53.050 0.064 0.000 0.946 308 N CB 0.148 38.674 38.487 0.066 0.000 1.156 308 N HN 0.372 nan 8.380 nan 0.000 0.489 309 L N 1.376 122.734 121.223 0.225 0.000 2.275 309 L HA -0.028 4.315 4.340 0.004 0.000 0.215 309 L C 0.427 177.397 176.870 0.168 0.000 1.119 309 L CA 0.809 55.818 54.840 0.281 0.000 0.790 309 L CB -0.031 42.142 42.059 0.191 0.000 0.919 309 L HN 0.394 nan 8.230 nan 0.000 0.443 310 D N 0.560 121.037 120.400 0.127 0.000 2.395 310 D HA 0.134 4.777 4.640 0.004 0.000 0.226 310 D C 1.065 177.424 176.300 0.099 0.000 1.146 310 D CA 0.137 54.191 54.000 0.090 0.000 0.830 310 D CB 0.292 41.130 40.800 0.063 0.000 0.958 310 D HN 0.167 nan 8.370 nan 0.000 0.501 311 G N 1.364 110.247 108.800 0.139 0.000 2.684 311 G HA2 0.073 4.035 3.960 0.004 0.000 0.255 311 G HA3 0.073 4.035 3.960 0.004 0.000 0.255 311 G C 0.891 175.873 174.900 0.137 0.000 1.219 311 G CA -0.354 44.828 45.100 0.138 0.000 0.901 311 G HN 0.163 nan 8.290 nan 0.000 0.548 312 N N -1.906 116.878 118.700 0.140 0.000 2.171 312 N HA 0.108 4.850 4.740 0.004 0.000 0.212 312 N C 0.069 175.747 175.510 0.279 0.000 1.184 312 N CA -0.082 53.083 53.050 0.191 0.000 0.888 312 N CB 0.896 39.458 38.487 0.125 0.000 1.038 312 N HN 0.580 nan 8.380 nan 0.000 0.517 313 E N 0.088 120.374 120.200 0.144 0.000 2.367 313 E HA 0.398 4.751 4.350 0.004 0.000 0.273 313 E C -0.706 175.752 176.600 -0.237 0.000 0.903 313 E CA -0.868 55.560 56.400 0.045 0.000 0.764 313 E CB 2.522 32.254 29.700 0.054 0.000 1.252 313 E HN 0.024 nan 8.360 nan 0.000 0.446 314 I N 2.236 122.529 120.570 -0.462 0.000 2.648 314 I HA 0.029 4.201 4.170 0.004 0.000 0.284 314 I C 0.102 176.140 176.117 -0.131 0.000 1.153 314 I CA 0.320 61.379 61.300 -0.402 0.000 1.426 314 I CB 0.309 38.058 38.000 -0.419 0.000 1.381 314 I HN 0.190 nan 8.210 nan 0.000 0.571 315 K N 5.340 125.735 120.400 -0.007 0.000 2.292 315 K HA 0.453 4.775 4.320 0.004 0.000 0.257 315 K C -0.610 175.954 176.600 -0.060 0.000 0.940 315 K CA -0.514 55.756 56.287 -0.028 0.000 0.811 315 K CB 1.454 33.975 32.500 0.036 0.000 1.120 315 K HN 0.663 nan 8.250 nan 0.000 0.428 316 T N 0.552 114.993 114.554 -0.188 0.000 2.885 316 T HA 0.545 4.898 4.350 0.004 0.000 0.285 316 T C -0.919 173.586 174.700 -0.325 0.000 1.019 316 T CA -0.585 61.421 62.100 -0.156 0.000 1.010 316 T CB 0.606 69.406 68.868 -0.113 0.000 1.022 316 T HN 0.364 nan 8.240 nan 0.000 0.466 317 Y N 0.425 120.707 120.300 -0.030 0.000 2.409 317 Y HA 0.498 5.051 4.550 0.004 0.000 0.343 317 Y C 0.571 176.471 175.900 -0.000 0.000 0.973 317 Y CA -1.136 56.957 58.100 -0.012 0.000 1.064 317 Y CB 2.080 40.538 38.460 -0.004 0.000 1.207 317 Y HN 0.712 nan 8.280 nan 0.000 0.452 318 K N 2.753 123.260 120.400 0.178 0.000 2.412 318 K HA 0.022 4.345 4.320 0.004 0.000 0.281 318 K C -0.886 175.831 176.600 0.195 0.000 1.027 318 K CA -0.254 56.116 56.287 0.138 0.000 0.989 318 K CB 0.282 32.846 32.500 0.106 0.000 0.935 318 K HN 0.742 nan 8.250 nan 0.000 0.475 319 Y N 4.851 125.168 120.300 0.028 0.000 2.677 319 Y HA -0.071 4.481 4.550 0.004 0.000 0.335 319 Y C 0.061 176.049 175.900 0.147 0.000 1.162 319 Y CA 0.151 58.283 58.100 0.053 0.000 1.483 319 Y CB 0.139 38.559 38.460 -0.065 0.000 1.209 319 Y HN 0.541 nan 8.280 nan 0.000 0.528 320 N N 6.536 125.199 118.700 -0.062 0.000 2.439 320 N HA 0.051 4.794 4.740 0.004 0.000 0.243 320 N C -0.597 174.785 175.510 -0.213 0.000 1.088 320 N CA -0.247 52.748 53.050 -0.091 0.000 0.940 320 N CB 0.314 38.753 38.487 -0.079 0.000 1.180 320 N HN 0.793 nan 8.380 nan 0.000 0.505 321 K N 0.811 121.157 120.400 -0.090 0.000 2.758 321 K HA 0.239 4.561 4.320 0.004 0.000 0.208 321 K C -0.707 175.904 176.600 0.017 0.000 1.091 321 K CA -0.542 55.731 56.287 -0.024 0.000 1.059 321 K CB 0.030 32.588 32.500 0.098 0.000 0.801 321 K HN 0.063 nan 8.250 nan 0.000 0.470 322 T N 2.015 116.565 114.554 -0.008 0.000 2.809 322 T HA 0.190 4.543 4.350 0.004 0.000 0.296 322 T C -0.649 174.040 174.700 -0.017 0.000 1.015 322 T CA -0.704 61.398 62.100 0.004 0.000 0.954 322 T CB 1.102 69.977 68.868 0.011 0.000 0.950 322 T HN 0.227 nan 8.240 nan 0.000 0.450 323 L N 3.838 125.054 121.223 -0.011 0.000 2.601 323 L HA 0.236 4.579 4.340 0.004 0.000 0.277 323 L C 0.460 177.309 176.870 -0.035 0.000 1.219 323 L CA 0.628 55.450 54.840 -0.031 0.000 0.915 323 L CB 0.443 42.489 42.059 -0.022 0.000 1.160 323 L HN 0.608 nan 8.230 nan 0.000 0.494 324 S N 6.339 122.002 115.700 -0.063 0.000 2.448 324 S HA 0.597 5.069 4.470 0.004 0.000 0.320 324 S C -0.341 174.201 174.600 -0.097 0.000 1.071 324 S CA -0.706 57.456 58.200 -0.065 0.000 1.113 324 S CB -0.089 63.066 63.200 -0.075 0.000 0.972 324 S HN 0.523 nan 8.310 nan 0.000 0.465 325 I N 4.434 124.933 120.570 -0.118 0.000 2.412 325 I HA 0.337 4.509 4.170 0.004 0.000 0.296 325 I C 0.000 175.935 176.117 -0.303 0.000 0.987 325 I CA -0.913 60.237 61.300 -0.249 0.000 1.180 325 I CB 1.734 39.508 38.000 -0.376 0.000 1.340 325 I HN 0.539 nan 8.210 nan 0.000 0.455 326 N N 5.120 123.662 118.700 -0.263 0.000 2.415 326 N HA 0.103 4.845 4.740 0.004 0.000 0.246 326 N C -0.661 174.706 175.510 -0.238 0.000 1.078 326 N CA -0.175 52.765 53.050 -0.183 0.000 0.942 326 N CB 0.336 38.758 38.487 -0.107 0.000 1.140 326 N HN 0.371 nan 8.380 nan 0.000 0.501 327 H N 3.670 122.727 119.070 -0.021 0.000 2.782 327 H HA 0.119 4.677 4.556 0.004 0.000 0.285 327 H C 0.948 176.266 175.328 -0.016 0.000 1.093 327 H CA -0.278 55.759 56.048 -0.017 0.000 1.410 327 H CB 1.015 30.769 29.762 -0.014 0.000 1.439 327 H HN 0.322 nan 8.280 nan 0.000 0.469 328 V N 3.342 123.295 119.914 0.065 0.000 2.535 328 V HA -0.135 3.987 4.120 0.004 0.000 0.246 328 V C 1.245 177.361 176.094 0.036 0.000 1.045 328 V CA 1.127 63.445 62.300 0.031 0.000 1.058 328 V CB -0.274 31.553 31.823 0.006 0.000 0.689 328 V HN 0.724 nan 8.190 nan 0.000 0.461 329 N N 0.000 118.729 118.700 0.048 0.000 1.763 329 N HA 0.000 4.742 4.740 0.004 0.000 0.220 329 N CA 0.000 53.069 53.050 0.031 0.000 0.885 329 N CB 0.000 38.500 38.487 0.021 0.000 1.341 329 N HN 0.000 nan 8.380 nan 0.000 0.667