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 3ofp_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 0.000 176.305 176.300 0.008 0.000 1.140 8 M CA 0.000 55.301 55.300 0.001 0.000 0.988 8 M CB 0.000 32.602 32.600 0.003 0.000 1.302 9 L N -2.285 118.945 121.223 0.013 0.000 2.488 9 L HA 0.619 4.960 4.340 0.000 0.000 0.186 9 L C 1.658 178.533 176.870 0.008 0.000 1.124 9 L CA 0.773 55.626 54.840 0.022 0.000 0.838 9 L CB -0.361 41.717 42.059 0.031 0.000 1.107 9 L HN 0.916 nan 8.230 nan 0.000 0.494 10 K N 0.566 120.970 120.400 0.006 0.000 3.575 10 K HA -0.237 4.084 4.320 0.000 0.000 0.272 10 K C 0.921 177.524 176.600 0.005 0.000 1.019 10 K CA 1.109 57.396 56.287 -0.001 0.000 1.123 10 K CB -2.089 30.403 32.500 -0.014 0.000 1.364 10 K HN 0.633 nan 8.250 nan 0.000 0.482 11 A N 0.660 123.489 122.820 0.015 0.000 2.426 11 A HA 0.405 4.725 4.320 0.000 0.000 0.247 11 A C 1.290 178.916 177.584 0.070 0.000 1.389 11 A CA 0.577 52.638 52.037 0.039 0.000 1.129 11 A CB -0.725 18.299 19.000 0.041 0.000 0.928 11 A HN 0.539 nan 8.150 nan 0.000 0.557 12 G N -0.624 108.200 108.800 0.040 0.000 3.262 12 G HA2 0.211 4.171 3.960 0.000 0.000 0.222 12 G HA3 0.211 4.171 3.960 0.000 0.000 0.222 12 G C 0.788 175.682 174.900 -0.010 0.000 1.269 12 G CA 0.939 46.054 45.100 0.026 0.000 1.032 12 G HN 0.990 nan 8.290 nan 0.000 0.502 13 V N -2.941 116.991 119.914 0.029 0.000 3.477 13 V HA 0.287 4.407 4.120 0.000 0.000 0.297 13 V C 0.756 176.880 176.094 0.050 0.000 1.433 13 V CA -0.435 61.871 62.300 0.010 0.000 1.052 13 V CB -0.779 31.078 31.823 0.057 0.000 0.895 13 V HN 0.493 nan 8.190 nan 0.000 0.438 14 H N -0.228 118.839 119.070 -0.005 0.000 2.646 14 H HA 0.352 4.908 4.556 0.000 0.000 0.325 14 H C -0.168 175.164 175.328 0.007 0.000 1.075 14 H CA -0.438 55.658 56.048 0.081 0.000 1.421 14 H CB 1.483 31.311 29.762 0.110 0.000 1.461 14 H HN 0.186 nan 8.280 nan 0.000 0.525 15 F N 2.519 122.251 119.950 -0.364 0.000 2.374 15 F HA 0.162 4.689 4.527 0.000 0.000 0.291 15 F C 2.025 177.584 175.800 -0.401 0.000 1.084 15 F CA 0.775 58.553 58.000 -0.370 0.000 1.413 15 F CB -0.094 38.819 39.000 -0.145 0.000 1.099 15 F HN 0.939 nan 8.300 nan 0.000 0.534 16 G N 1.677 110.525 108.800 0.081 0.000 2.290 16 G HA2 -0.296 3.665 3.960 0.000 0.000 0.270 16 G HA3 -0.296 3.665 3.960 0.000 0.000 0.270 16 G C -0.179 174.906 174.900 0.307 0.000 0.891 16 G CA 0.942 46.250 45.100 0.348 0.000 1.321 16 G HN 0.703 nan 8.290 nan 0.000 0.425 17 H N -1.707 117.463 119.070 0.168 0.000 3.641 17 H HA 0.794 5.350 4.556 0.000 0.000 0.241 17 H C 0.434 175.847 175.328 0.142 0.000 1.629 17 H CA -0.278 55.853 56.048 0.138 0.000 1.609 17 H CB 0.557 30.369 29.762 0.083 0.000 1.016 17 H HN 0.518 nan 8.280 nan 0.000 0.866 18 Q N -0.397 119.387 119.800 -0.026 0.000 2.798 18 Q HA -0.161 4.179 4.340 0.000 0.000 0.167 18 Q C 0.030 176.111 176.000 0.136 0.000 1.478 18 Q CA 0.600 56.377 55.803 -0.044 0.000 0.498 18 Q CB -0.518 28.097 28.738 -0.204 0.000 0.665 18 Q HN 0.978 nan 8.270 nan 0.000 0.319 19 T N -0.666 113.972 114.554 0.140 0.000 3.207 19 T HA 0.124 4.474 4.350 0.000 0.000 0.229 19 T C 0.967 175.728 174.700 0.101 0.000 0.999 19 T CA 0.343 62.469 62.100 0.042 0.000 1.386 19 T CB 0.163 69.028 68.868 -0.004 0.000 1.130 19 T HN 0.437 nan 8.240 nan 0.000 0.435 20 R N 1.052 121.693 120.500 0.236 0.000 2.721 20 R HA 0.266 4.606 4.340 0.000 0.000 0.296 20 R C -0.545 175.866 176.300 0.186 0.000 1.174 20 R CA -0.118 56.066 56.100 0.139 0.000 1.129 20 R CB -0.751 29.540 30.300 -0.015 0.000 1.316 20 R HN 0.617 nan 8.270 nan 0.000 0.571 21 Y N -0.748 119.678 120.300 0.210 0.000 2.706 21 Y HA 0.117 4.668 4.550 0.000 0.000 0.255 21 Y C 0.853 176.919 175.900 0.277 0.000 1.163 21 Y CA -1.824 56.395 58.100 0.198 0.000 1.174 21 Y CB -0.180 38.347 38.460 0.113 0.000 1.200 21 Y HN 0.129 nan 8.280 nan 0.000 0.544 22 W N 0.727 122.159 121.300 0.219 0.000 1.738 22 W HA 0.352 5.012 4.660 0.000 0.000 0.433 22 W C -0.590 175.990 176.519 0.101 0.000 1.942 22 W CA -0.446 57.005 57.345 0.175 0.000 2.155 22 W CB 0.004 29.618 29.460 0.256 0.000 1.489 22 W HN -0.030 nan 8.180 nan 0.000 0.768 23 N N 1.055 119.464 118.700 -0.485 0.000 2.352 23 N HA 0.226 4.966 4.740 0.000 0.000 0.291 23 N C -2.107 172.661 175.510 -1.237 0.000 1.040 23 N CA -1.630 50.991 53.050 -0.715 0.000 0.864 23 N CB 2.561 40.881 38.487 -0.278 0.000 1.440 23 N HN -0.176 nan 8.380 nan 0.000 0.483 24 P HA -0.129 nan 4.420 nan 0.000 0.216 24 P C -0.397 176.603 177.300 -0.499 0.000 1.157 24 P CA 1.593 64.135 63.100 -0.930 0.000 0.880 24 P CB 0.237 31.677 31.700 -0.432 0.000 0.791 25 K N -0.821 119.392 120.400 -0.312 0.000 2.199 25 K HA 0.185 4.505 4.320 0.000 0.000 0.226 25 K C 0.650 177.219 176.600 -0.051 0.000 1.237 25 K CA 0.544 56.749 56.287 -0.137 0.000 1.170 25 K CB -0.782 31.672 32.500 -0.076 0.000 1.418 25 K HN 0.059 nan 8.250 nan 0.000 0.255 26 M N -0.763 118.802 119.600 -0.058 0.000 3.592 26 M HA 0.013 4.493 4.480 0.000 0.000 0.539 26 M C 0.796 177.149 176.300 0.088 0.000 1.597 26 M CA 0.203 55.588 55.300 0.141 0.000 0.862 26 M CB 0.274 32.935 32.600 0.101 0.000 2.096 26 M HN 0.080 nan 8.290 nan 0.000 0.727 27 K N 1.527 121.934 120.400 0.011 0.000 2.032 27 K HA 0.001 4.321 4.320 0.000 0.000 0.209 27 K C -1.242 175.323 176.600 -0.058 0.000 1.048 27 K CA 2.179 58.537 56.287 0.119 0.000 0.927 27 K CB -1.129 31.439 32.500 0.114 0.000 0.712 27 K HN 0.253 nan 8.250 nan 0.000 0.441 28 P HA -0.120 nan 4.420 nan 0.000 0.215 28 P C 0.509 177.580 177.300 -0.382 0.000 1.153 28 P CA 1.201 64.002 63.100 -0.498 0.000 0.853 28 P CB -0.125 30.976 31.700 -0.999 0.000 0.788 29 F N -0.781 119.219 119.950 0.082 0.000 2.777 29 F HA 0.319 4.847 4.527 0.000 0.000 0.291 29 F C 0.726 176.591 175.800 0.108 0.000 1.187 29 F CA -0.194 57.849 58.000 0.072 0.000 1.406 29 F CB -0.776 38.255 39.000 0.052 0.000 0.982 29 F HN -0.162 nan 8.300 nan 0.000 0.509 30 I N -0.381 120.320 120.570 0.218 0.000 2.649 30 I HA 0.169 4.339 4.170 0.000 0.000 0.289 30 I C -1.143 175.149 176.117 0.291 0.000 1.222 30 I CA -0.420 61.011 61.300 0.217 0.000 1.046 30 I CB 2.303 40.365 38.000 0.103 0.000 1.272 30 I HN -0.138 nan 8.210 nan 0.000 0.425 31 F N 4.555 124.547 119.950 0.070 0.000 2.835 31 F HA 0.637 5.165 4.527 0.000 0.000 0.342 31 F C 0.415 176.251 175.800 0.060 0.000 1.202 31 F CA -0.525 57.506 58.000 0.052 0.000 1.240 31 F CB 1.240 40.268 39.000 0.045 0.000 1.005 31 F HN 0.428 nan 8.300 nan 0.000 0.507 32 G N -0.603 108.254 108.800 0.095 0.000 2.579 32 G HA2 0.508 4.468 3.960 0.000 0.000 0.292 32 G HA3 0.508 4.468 3.960 0.000 0.000 0.292 32 G C -1.188 173.764 174.900 0.088 0.000 1.484 32 G CA -0.125 45.008 45.100 0.055 0.000 0.813 32 G HN 0.222 nan 8.290 nan 0.000 0.515 33 A N 0.789 123.626 122.820 0.028 0.000 2.631 33 A HA 0.517 4.837 4.320 0.000 0.000 0.294 33 A C 0.925 178.508 177.584 -0.002 0.000 1.156 33 A CA -0.329 51.708 52.037 -0.000 0.000 0.963 33 A CB 0.045 19.006 19.000 -0.065 0.000 1.202 33 A HN 0.462 nan 8.150 nan 0.000 0.523 34 R N 1.360 121.877 120.500 0.028 0.000 2.537 34 R HA -0.074 4.266 4.340 0.000 0.000 0.281 34 R C 0.119 176.434 176.300 0.025 0.000 0.988 34 R CA 0.741 56.856 56.100 0.025 0.000 1.077 34 R CB -0.224 30.101 30.300 0.042 0.000 0.932 34 R HN 0.551 nan 8.270 nan 0.000 0.409 35 N N 2.325 121.033 118.700 0.014 0.000 2.758 35 N HA -0.251 4.490 4.740 0.000 0.000 0.248 35 N C -0.800 174.715 175.510 0.008 0.000 1.076 35 N CA 1.506 54.566 53.050 0.017 0.000 0.696 35 N CB -0.965 37.544 38.487 0.036 0.000 0.979 35 N HN 0.738 nan 8.380 nan 0.000 0.550 36 K N -3.185 117.207 120.400 -0.014 0.000 3.213 36 K HA -0.179 4.142 4.320 0.000 0.000 0.266 36 K C -0.366 176.207 176.600 -0.045 0.000 0.911 36 K CA 1.175 57.439 56.287 -0.039 0.000 0.684 36 K CB -1.917 30.564 32.500 -0.031 0.000 1.402 36 K HN 0.601 nan 8.250 nan 0.000 0.465 37 V N -0.189 119.704 119.914 -0.035 0.000 3.048 37 V HA 0.344 4.464 4.120 0.000 0.000 0.303 37 V C -0.836 175.269 176.094 0.018 0.000 1.214 37 V CA -1.084 61.206 62.300 -0.017 0.000 0.984 37 V CB 1.720 33.588 31.823 0.076 0.000 1.054 37 V HN 0.470 nan 8.190 nan 0.000 0.430 38 H N 5.208 124.302 119.070 0.041 0.000 2.928 38 H HA 0.452 5.008 4.556 0.000 0.000 0.338 38 H C -0.251 175.148 175.328 0.118 0.000 1.047 38 H CA 0.575 56.653 56.048 0.050 0.000 1.435 38 H CB 0.900 30.699 29.762 0.062 0.000 1.428 38 H HN 0.415 nan 8.280 nan 0.000 0.590 39 I N 4.412 125.154 120.570 0.287 0.000 2.686 39 I HA 0.201 4.371 4.170 0.000 0.000 0.295 39 I C 0.167 176.446 176.117 0.271 0.000 1.114 39 I CA -0.694 60.763 61.300 0.262 0.000 1.038 39 I CB 2.061 40.181 38.000 0.200 0.000 1.238 39 I HN 0.414 nan 8.210 nan 0.000 0.420 40 I N 4.577 125.340 120.570 0.322 0.000 2.472 40 I HA 0.202 4.372 4.170 0.000 0.000 0.290 40 I C 0.933 177.173 176.117 0.205 0.000 1.016 40 I CA -0.571 60.880 61.300 0.252 0.000 1.348 40 I CB 0.501 38.621 38.000 0.201 0.000 1.417 40 I HN 0.459 nan 8.210 nan 0.000 0.521 41 N N 6.153 124.966 118.700 0.188 0.000 2.399 41 N HA 0.018 4.758 4.740 0.000 0.000 0.284 41 N C 0.863 176.400 175.510 0.045 0.000 1.283 41 N CA 0.186 53.307 53.050 0.118 0.000 0.972 41 N CB 0.568 39.061 38.487 0.009 0.000 1.328 41 N HN 0.575 nan 8.380 nan 0.000 0.486 42 L N 2.370 123.623 121.223 0.050 0.000 2.081 42 L HA -0.152 4.188 4.340 0.000 0.000 0.212 42 L C 1.736 178.593 176.870 -0.022 0.000 1.080 42 L CA 1.254 56.099 54.840 0.008 0.000 0.754 42 L CB -0.325 41.758 42.059 0.040 0.000 0.893 42 L HN 0.433 nan 8.230 nan 0.000 0.433 43 E N -0.160 120.020 120.200 -0.033 0.000 2.494 43 E HA -0.105 4.245 4.350 0.000 0.000 0.193 43 E C 1.520 178.070 176.600 -0.083 0.000 1.074 43 E CA 0.276 56.642 56.400 -0.057 0.000 0.867 43 E CB 0.243 29.907 29.700 -0.060 0.000 0.924 43 E HN 0.127 nan 8.360 nan 0.000 0.502 44 K N -1.964 118.391 120.400 -0.075 0.000 2.440 44 K HA 0.178 4.498 4.320 0.000 0.000 0.207 44 K C 1.062 177.613 176.600 -0.080 0.000 1.112 44 K CA 0.470 56.715 56.287 -0.070 0.000 1.036 44 K CB 0.443 32.919 32.500 -0.040 0.000 0.935 44 K HN -0.029 nan 8.250 nan 0.000 0.564 45 T N -0.457 114.043 114.554 -0.089 0.000 3.035 45 T HA -0.042 4.308 4.350 0.000 0.000 0.259 45 T C 1.625 176.084 174.700 -0.402 0.000 1.078 45 T CA 0.985 63.022 62.100 -0.105 0.000 1.132 45 T CB 0.084 68.957 68.868 0.009 0.000 0.900 45 T HN 0.052 nan 8.240 nan 0.000 0.480 46 V N 3.438 123.131 119.914 -0.368 0.000 2.343 46 V HA -0.026 4.094 4.120 0.000 0.000 0.247 46 V C -0.747 174.839 176.094 -0.846 0.000 1.051 46 V CA 1.488 63.450 62.300 -0.563 0.000 1.036 46 V CB -0.837 30.875 31.823 -0.185 0.000 0.654 46 V HN 0.324 nan 8.190 nan 0.000 0.451 47 P HA 0.015 nan 4.420 nan 0.000 0.245 47 P C 1.535 178.665 177.300 -0.284 0.000 1.203 47 P CA 0.867 63.780 63.100 -0.313 0.000 0.792 47 P CB -0.059 31.545 31.700 -0.160 0.000 0.997 48 M N -0.052 119.329 119.600 -0.364 0.000 2.639 48 M HA 0.120 4.600 4.480 0.000 0.000 0.220 48 M C 0.199 176.519 176.300 0.033 0.000 1.155 48 M CA 0.867 56.087 55.300 -0.133 0.000 1.003 48 M CB -0.469 32.079 32.600 -0.087 0.000 1.725 48 M HN 0.030 nan 8.290 nan 0.000 0.489 49 F N -4.205 115.835 119.950 0.150 0.000 3.083 49 F HA 0.390 4.917 4.527 0.000 0.000 0.355 49 F C 0.539 176.408 175.800 0.115 0.000 1.194 49 F CA -0.813 57.296 58.000 0.181 0.000 1.027 49 F CB -0.997 38.167 39.000 0.274 0.000 1.386 49 F HN -0.114 nan 8.300 nan 0.000 0.513 50 N N 1.305 120.087 118.700 0.137 0.000 2.373 50 N HA 0.009 4.749 4.740 0.000 0.000 0.181 50 N C 1.313 176.881 175.510 0.097 0.000 1.082 50 N CA 0.793 53.918 53.050 0.124 0.000 0.885 50 N CB 0.136 38.636 38.487 0.022 0.000 0.977 50 N HN 0.705 nan 8.380 nan 0.000 0.462 51 E N -0.587 119.692 120.200 0.132 0.000 2.498 51 E HA 0.286 4.636 4.350 0.000 0.000 0.203 51 E C 0.863 177.639 176.600 0.294 0.000 1.013 51 E CA -0.096 56.417 56.400 0.188 0.000 0.927 51 E CB 0.369 30.184 29.700 0.192 0.000 1.012 51 E HN 0.221 nan 8.360 nan 0.000 0.482 52 A N 0.265 123.220 122.820 0.225 0.000 2.016 52 A HA 0.113 4.433 4.320 0.000 0.000 0.202 52 A C 1.571 179.035 177.584 -0.199 0.000 1.632 52 A CA -0.152 51.931 52.037 0.076 0.000 0.891 52 A CB -0.339 18.927 19.000 0.443 0.000 1.103 52 A HN 0.276 nan 8.150 nan 0.000 0.547 53 L N 0.340 121.552 121.223 -0.018 0.000 2.353 53 L HA 0.086 4.426 4.340 0.000 0.000 0.220 53 L C 2.173 178.941 176.870 -0.170 0.000 1.133 53 L CA 1.932 56.691 54.840 -0.135 0.000 0.798 53 L CB -0.490 41.614 42.059 0.075 0.000 0.922 53 L HN 0.387 nan 8.230 nan 0.000 0.445 54 A N -1.801 120.961 122.820 -0.097 0.000 2.044 54 A HA 0.066 4.386 4.320 0.000 0.000 0.213 54 A C 1.991 179.504 177.584 -0.119 0.000 1.169 54 A CA 0.453 52.441 52.037 -0.083 0.000 0.724 54 A CB -0.152 18.838 19.000 -0.016 0.000 0.840 54 A HN 0.348 nan 8.150 nan 0.000 0.463 55 E N -0.428 119.673 120.200 -0.166 0.000 2.371 55 E HA 0.021 4.371 4.350 0.000 0.000 0.194 55 E C 1.694 178.120 176.600 -0.291 0.000 1.012 55 E CA 0.094 56.391 56.400 -0.172 0.000 0.860 55 E CB 0.041 29.637 29.700 -0.173 0.000 0.811 55 E HN 0.440 nan 8.360 nan 0.000 0.502 56 L N 0.652 121.552 121.223 -0.538 0.000 2.145 56 L HA 0.014 4.354 4.340 0.000 0.000 0.201 56 L C 1.732 178.383 176.870 -0.366 0.000 1.075 56 L CA 1.369 55.791 54.840 -0.696 0.000 0.773 56 L CB -0.817 40.563 42.059 -1.130 0.000 0.936 56 L HN 0.137 nan 8.230 nan 0.000 0.451 57 N N 0.954 119.483 118.700 -0.286 0.000 2.258 57 N HA -0.265 4.476 4.740 0.000 0.000 0.187 57 N C 1.795 177.231 175.510 -0.123 0.000 1.012 57 N CA 1.589 54.536 53.050 -0.172 0.000 0.870 57 N CB -0.119 38.292 38.487 -0.126 0.000 0.977 57 N HN 0.365 nan 8.380 nan 0.000 0.434 58 K N 0.221 120.548 120.400 -0.122 0.000 1.965 58 K HA -0.137 4.183 4.320 0.000 0.000 0.214 58 K C 1.851 178.419 176.600 -0.053 0.000 1.046 58 K CA 1.924 58.169 56.287 -0.069 0.000 0.944 58 K CB -0.300 32.169 32.500 -0.051 0.000 0.726 58 K HN 0.278 nan 8.250 nan 0.000 0.441 59 I N -0.273 120.265 120.570 -0.054 0.000 2.916 59 I HA 0.016 4.187 4.170 0.000 0.000 0.267 59 I C 2.041 178.136 176.117 -0.036 0.000 1.263 59 I CA 1.109 62.395 61.300 -0.023 0.000 1.471 59 I CB -0.730 37.276 38.000 0.010 0.000 1.089 59 I HN 0.104 nan 8.210 nan 0.000 0.468 60 A N 0.466 123.242 122.820 -0.074 0.000 1.933 60 A HA -0.069 4.252 4.320 0.000 0.000 0.218 60 A C 2.159 179.716 177.584 -0.046 0.000 1.175 60 A CA 1.695 53.690 52.037 -0.069 0.000 0.628 60 A CB -0.923 18.014 19.000 -0.105 0.000 0.814 60 A HN 0.466 nan 8.150 nan 0.000 0.444 61 S N -0.358 115.316 115.700 -0.043 0.000 2.767 61 S HA 0.252 4.722 4.470 0.000 0.000 0.253 61 S C 0.660 175.251 174.600 -0.016 0.000 1.082 61 S CA -0.113 58.070 58.200 -0.029 0.000 1.148 61 S CB -0.277 62.906 63.200 -0.029 0.000 0.808 61 S HN 0.532 nan 8.310 nan 0.000 0.466 62 R N 0.691 121.185 120.500 -0.011 0.000 2.592 62 R HA 0.229 4.569 4.340 0.000 0.000 0.439 62 R C -0.193 176.112 176.300 0.008 0.000 0.995 62 R CA -0.279 55.822 56.100 0.002 0.000 1.141 62 R CB 0.113 30.418 30.300 0.008 0.000 1.495 62 R HN 0.176 nan 8.270 nan 0.000 0.579 63 K N 1.132 121.534 120.400 0.002 0.000 3.148 63 K HA -0.154 4.166 4.320 0.000 0.000 0.267 63 K C -0.257 176.355 176.600 0.020 0.000 0.996 63 K CA 0.633 56.925 56.287 0.009 0.000 0.737 63 K CB -1.200 31.309 32.500 0.016 0.000 1.308 63 K HN 0.479 nan 8.250 nan 0.000 0.470 64 G N 1.914 110.721 108.800 0.013 0.000 2.370 64 G HA2 0.219 4.179 3.960 0.000 0.000 0.272 64 G HA3 0.219 4.179 3.960 0.000 0.000 0.272 64 G C -0.559 174.364 174.900 0.038 0.000 1.208 64 G CA -0.711 44.404 45.100 0.026 0.000 0.856 64 G HN 0.260 nan 8.290 nan 0.000 0.500 65 K N 2.497 122.939 120.400 0.071 0.000 2.297 65 K HA 0.270 4.590 4.320 0.000 0.000 0.286 65 K C -0.418 176.252 176.600 0.116 0.000 1.053 65 K CA -0.453 55.903 56.287 0.114 0.000 0.940 65 K CB 1.519 34.116 32.500 0.161 0.000 1.019 65 K HN 0.186 nan 8.250 nan 0.000 0.475 66 I N 4.086 124.734 120.570 0.131 0.000 2.377 66 I HA 0.253 4.423 4.170 0.000 0.000 0.293 66 I C -0.018 176.234 176.117 0.226 0.000 0.987 66 I CA -0.793 60.584 61.300 0.129 0.000 1.185 66 I CB 1.313 39.375 38.000 0.104 0.000 1.341 66 I HN 0.514 nan 8.210 nan 0.000 0.455 67 L N 6.462 127.782 121.223 0.161 0.000 2.283 67 L HA 0.356 4.696 4.340 0.000 0.000 0.281 67 L C -0.767 176.200 176.870 0.160 0.000 1.033 67 L CA -0.513 54.451 54.840 0.207 0.000 0.848 67 L CB 0.652 42.794 42.059 0.137 0.000 1.226 67 L HN 0.356 nan 8.230 nan 0.000 0.429 68 F N 3.560 123.661 119.950 0.251 0.000 2.404 68 F HA 0.258 4.785 4.527 0.000 0.000 0.359 68 F C 0.237 176.167 175.800 0.216 0.000 1.134 68 F CA -0.320 57.827 58.000 0.245 0.000 1.160 68 F CB 1.063 40.208 39.000 0.241 0.000 1.186 68 F HN 0.058 nan 8.300 nan 0.000 0.526 69 V N 2.616 122.641 119.914 0.185 0.000 2.409 69 V HA 0.889 5.010 4.120 0.000 0.000 0.291 69 V C 0.087 176.215 176.094 0.056 0.000 1.020 69 V CA -0.841 61.519 62.300 0.101 0.000 0.848 69 V CB 1.308 33.066 31.823 -0.107 0.000 0.990 69 V HN 0.831 nan 8.190 nan 0.000 0.430 70 G N 1.762 110.631 108.800 0.115 0.000 2.334 70 G HA2 0.445 4.405 3.960 0.000 0.000 0.290 70 G HA3 0.445 4.405 3.960 0.000 0.000 0.290 70 G C -0.141 174.810 174.900 0.085 0.000 1.310 70 G CA -0.007 45.131 45.100 0.064 0.000 1.308 70 G HN 0.511 nan 8.290 nan 0.000 0.612 71 T N 1.471 116.072 114.554 0.080 0.000 3.039 71 T HA 0.092 4.442 4.350 0.000 0.000 0.250 71 T C 1.150 175.856 174.700 0.009 0.000 1.052 71 T CA 0.190 62.358 62.100 0.113 0.000 1.125 71 T CB -0.005 69.027 68.868 0.273 0.000 0.908 71 T HN 0.361 nan 8.240 nan 0.000 0.473 72 K N 3.805 124.115 120.400 -0.149 0.000 2.362 72 K HA -0.142 4.178 4.320 0.000 0.000 0.261 72 K C 1.324 177.876 176.600 -0.080 0.000 1.195 72 K CA 0.210 56.383 56.287 -0.190 0.000 1.233 72 K CB 0.072 32.433 32.500 -0.232 0.000 0.795 72 K HN 0.586 nan 8.250 nan 0.000 0.498 73 R N 2.280 122.751 120.500 -0.049 0.000 2.270 73 R HA -0.360 3.980 4.340 0.000 0.000 0.260 73 R C 1.809 178.082 176.300 -0.045 0.000 1.127 73 R CA 2.338 58.413 56.100 -0.041 0.000 0.969 73 R CB -0.992 29.294 30.300 -0.024 0.000 0.918 73 R HN 0.559 nan 8.270 nan 0.000 0.455 74 A N 1.291 124.085 122.820 -0.044 0.000 1.877 74 A HA 0.105 4.425 4.320 0.000 0.000 0.216 74 A C 2.369 179.933 177.584 -0.034 0.000 1.186 74 A CA 1.559 53.575 52.037 -0.036 0.000 0.620 74 A CB -0.718 18.262 19.000 -0.034 0.000 0.822 74 A HN 0.628 nan 8.150 nan 0.000 0.443 75 A N -0.775 122.025 122.820 -0.035 0.000 2.359 75 A HA 0.356 4.676 4.320 0.000 0.000 0.240 75 A C 1.865 179.434 177.584 -0.025 0.000 1.306 75 A CA 0.987 53.009 52.037 -0.024 0.000 0.898 75 A CB -0.615 18.377 19.000 -0.013 0.000 0.956 75 A HN 0.450 nan 8.150 nan 0.000 0.497 76 S N -0.254 115.425 115.700 -0.035 0.000 2.362 76 S HA -0.135 4.335 4.470 0.000 0.000 0.221 76 S C 1.857 176.431 174.600 -0.044 0.000 1.032 76 S CA 1.522 59.702 58.200 -0.033 0.000 0.973 76 S CB -0.149 63.003 63.200 -0.079 0.000 0.849 76 S HN 0.734 nan 8.310 nan 0.000 0.465 77 E N -0.294 119.872 120.200 -0.056 0.000 2.318 77 E HA 0.191 4.542 4.350 0.000 0.000 0.193 77 E C 1.223 177.753 176.600 -0.117 0.000 0.998 77 E CA 0.596 56.955 56.400 -0.069 0.000 0.859 77 E CB -0.062 29.614 29.700 -0.040 0.000 0.812 77 E HN 0.520 nan 8.360 nan 0.000 0.492 78 A N 0.467 123.228 122.820 -0.099 0.000 2.423 78 A HA 0.175 4.495 4.320 0.000 0.000 0.246 78 A C 1.597 179.101 177.584 -0.133 0.000 1.278 78 A CA -0.109 51.862 52.037 -0.109 0.000 0.903 78 A CB 0.347 19.309 19.000 -0.062 0.000 0.997 78 A HN 0.231 nan 8.150 nan 0.000 0.510 79 V N 0.466 120.282 119.914 -0.163 0.000 2.500 79 V HA -0.147 3.973 4.120 0.000 0.000 0.243 79 V C 2.380 178.227 176.094 -0.412 0.000 1.039 79 V CA 2.309 64.516 62.300 -0.154 0.000 1.053 79 V CB -0.221 31.594 31.823 -0.013 0.000 0.695 79 V HN 0.754 nan 8.190 nan 0.000 0.463 80 K N 0.877 120.890 120.400 -0.646 0.000 1.991 80 K HA -0.158 4.162 4.320 0.000 0.000 0.207 80 K C 1.685 177.969 176.600 -0.526 0.000 1.045 80 K CA 1.443 57.195 56.287 -0.891 0.000 0.937 80 K CB -1.124 30.529 32.500 -1.412 0.000 0.720 80 K HN 0.562 nan 8.250 nan 0.000 0.438 81 D N 2.630 122.808 120.400 -0.369 0.000 1.456 81 D HA -0.374 4.266 4.640 0.000 0.000 0.624 81 D C 1.712 177.871 176.300 -0.236 0.000 0.666 81 D CA 2.783 56.639 54.000 -0.240 0.000 1.743 81 D CB -1.091 39.604 40.800 -0.175 0.000 0.405 81 D HN 0.374 nan 8.370 nan 0.000 0.243 82 A N 0.495 123.176 122.820 -0.231 0.000 2.014 82 A HA 0.384 4.704 4.320 0.000 0.000 0.218 82 A C 2.438 179.850 177.584 -0.286 0.000 1.163 82 A CA 2.618 54.532 52.037 -0.205 0.000 0.652 82 A CB -0.756 18.156 19.000 -0.147 0.000 0.808 82 A HN 0.707 nan 8.150 nan 0.000 0.449 83 A N -0.107 122.418 122.820 -0.492 0.000 1.854 83 A HA 0.091 4.411 4.320 0.000 0.000 0.214 83 A C 1.391 178.732 177.584 -0.405 0.000 1.192 83 A CA 1.138 52.742 52.037 -0.722 0.000 0.611 83 A CB -0.700 17.234 19.000 -1.776 0.000 0.832 83 A HN 0.904 nan 8.150 nan 0.000 0.442 84 L N 1.594 122.598 121.223 -0.365 0.000 3.160 84 L HA 0.128 4.468 4.340 0.000 0.000 0.258 84 L C 0.806 177.588 176.870 -0.146 0.000 1.463 84 L CA 1.306 56.030 54.840 -0.194 0.000 1.153 84 L CB -0.976 40.961 42.059 -0.204 0.000 1.417 84 L HN 0.460 nan 8.230 nan 0.000 0.448 85 S N -1.144 114.471 115.700 -0.141 0.000 2.961 85 S HA 0.122 4.592 4.470 0.000 0.000 0.253 85 S C 0.990 175.530 174.600 -0.099 0.000 1.029 85 S CA 0.220 58.356 58.200 -0.108 0.000 1.087 85 S CB -0.668 62.467 63.200 -0.108 0.000 0.932 85 S HN 0.474 nan 8.310 nan 0.000 0.418 86 C N 2.752 121.988 119.300 -0.107 0.000 2.876 86 C HA 0.492 4.952 4.460 0.000 0.000 0.284 86 C C 0.694 175.611 174.990 -0.122 0.000 1.458 86 C CA 0.300 59.264 59.018 -0.091 0.000 2.113 86 C CB -0.679 27.023 27.740 -0.062 0.000 2.154 86 C HN 0.677 nan 8.230 nan 0.000 0.694 87 D N 0.953 121.280 120.400 -0.121 0.000 2.518 87 D HA 0.475 5.115 4.640 0.000 0.000 0.230 87 D C -0.086 176.048 176.300 -0.277 0.000 1.138 87 D CA 0.178 54.069 54.000 -0.182 0.000 0.964 87 D CB -0.166 40.572 40.800 -0.103 0.000 1.011 87 D HN 0.589 nan 8.370 nan 0.000 0.517 88 Q N 0.351 119.853 119.800 -0.498 0.000 2.765 88 Q HA 0.576 4.916 4.340 0.000 0.000 0.343 88 Q C -1.346 174.077 176.000 -0.962 0.000 0.744 88 Q CA -0.710 54.717 55.803 -0.627 0.000 0.882 88 Q CB 0.673 29.383 28.738 -0.046 0.000 1.276 88 Q HN 0.108 nan 8.270 nan 0.000 0.508 89 F N -0.794 119.280 119.950 0.206 0.000 3.049 89 F HA 0.913 5.440 4.527 0.000 0.000 0.329 89 F C -0.844 175.202 175.800 0.411 0.000 1.208 89 F CA -0.928 57.206 58.000 0.224 0.000 0.956 89 F CB 1.279 40.300 39.000 0.035 0.000 1.469 89 F HN 0.673 nan 8.300 nan 0.000 0.516 90 F N -1.889 118.281 119.950 0.368 0.000 2.807 90 F HA 0.783 5.310 4.527 0.000 0.000 0.316 90 F C -2.327 173.626 175.800 0.256 0.000 1.162 90 F CA -1.419 56.762 58.000 0.302 0.000 0.910 90 F CB 1.211 40.356 39.000 0.241 0.000 1.314 90 F HN 0.250 nan 8.300 nan 0.000 0.454 91 V N 2.146 122.308 119.914 0.414 0.000 2.488 91 V HA 0.291 4.411 4.120 0.000 0.000 0.293 91 V C -0.733 175.623 176.094 0.438 0.000 1.027 91 V CA -0.361 62.139 62.300 0.333 0.000 0.862 91 V CB 1.367 33.449 31.823 0.432 0.000 1.008 91 V HN 0.930 nan 8.190 nan 0.000 0.428 92 N N 1.640 120.612 118.700 0.454 0.000 2.184 92 N HA 0.142 4.883 4.740 0.000 0.000 0.206 92 N C 0.443 176.051 175.510 0.163 0.000 1.151 92 N CA 0.160 53.407 53.050 0.329 0.000 0.878 92 N CB 0.300 38.990 38.487 0.339 0.000 1.014 92 N HN 0.685 nan 8.380 nan 0.000 0.512 93 H N 0.042 119.228 119.070 0.194 0.000 3.696 93 H HA 0.492 5.048 4.556 0.000 0.000 0.149 93 H C -0.032 175.395 175.328 0.165 0.000 1.577 93 H CA -0.240 55.897 56.048 0.148 0.000 1.521 93 H CB 0.377 30.202 29.762 0.105 0.000 0.731 93 H HN -0.152 nan 8.280 nan 0.000 0.683 94 R N 0.904 121.589 120.500 0.309 0.000 2.234 94 R HA 0.049 4.389 4.340 0.000 0.000 0.324 94 R C -1.053 175.374 176.300 0.212 0.000 1.054 94 R CA -0.373 55.858 56.100 0.218 0.000 0.912 94 R CB -0.481 29.907 30.300 0.145 0.000 1.030 94 R HN 0.462 nan 8.270 nan 0.000 0.455 95 W N 4.924 126.258 121.300 0.057 0.000 2.356 95 W HA 0.187 4.848 4.660 0.000 0.000 0.311 95 W C -0.135 176.385 176.519 0.001 0.000 1.328 95 W CA -0.246 57.115 57.345 0.026 0.000 1.251 95 W CB 0.468 29.935 29.460 0.012 0.000 1.280 95 W HN 0.475 nan 8.180 nan 0.000 0.524 96 L N 6.394 127.330 121.223 -0.477 0.000 2.380 96 L HA 0.310 4.650 4.340 0.000 0.000 0.273 96 L C 1.280 177.815 176.870 -0.558 0.000 1.138 96 L CA -0.450 54.142 54.840 -0.413 0.000 0.832 96 L CB 0.124 41.946 42.059 -0.394 0.000 1.124 96 L HN 0.568 nan 8.230 nan 0.000 0.454 97 G N 0.980 109.656 108.800 -0.205 0.000 2.364 97 G HA2 0.421 4.381 3.960 0.000 0.000 0.267 97 G HA3 0.421 4.381 3.960 0.000 0.000 0.267 97 G C 0.842 175.649 174.900 -0.154 0.000 1.233 97 G CA 0.427 45.464 45.100 -0.105 0.000 0.885 97 G HN 1.016 nan 8.290 nan 0.000 0.490 98 G N 2.107 110.829 108.800 -0.132 0.000 2.176 98 G HA2 -0.312 3.648 3.960 0.000 0.000 0.232 98 G HA3 -0.312 3.648 3.960 0.000 0.000 0.232 98 G C 1.151 175.983 174.900 -0.113 0.000 0.986 98 G CA 0.729 45.784 45.100 -0.076 0.000 0.643 98 G HN 0.772 nan 8.290 nan 0.000 0.522 99 M N -0.707 118.685 119.600 -0.346 0.000 2.175 99 M HA 0.130 4.610 4.480 0.000 0.000 0.264 99 M C 2.085 178.340 176.300 -0.074 0.000 1.063 99 M CA 1.935 57.019 55.300 -0.360 0.000 1.119 99 M CB -0.082 31.982 32.600 -0.894 0.000 1.377 99 M HN 0.298 nan 8.290 nan 0.000 0.415 100 L N -0.769 120.474 121.223 0.034 0.000 2.276 100 L HA 0.039 4.379 4.340 0.000 0.000 0.194 100 L C 2.238 179.325 176.870 0.363 0.000 1.099 100 L CA 1.668 56.641 54.840 0.222 0.000 0.800 100 L CB -1.137 41.075 42.059 0.256 0.000 0.994 100 L HN 0.318 nan 8.230 nan 0.000 0.475 101 T N -2.280 112.409 114.554 0.224 0.000 3.609 101 T HA 0.092 4.442 4.350 0.000 0.000 0.245 101 T C 0.628 175.386 174.700 0.097 0.000 0.980 101 T CA 0.456 62.654 62.100 0.164 0.000 0.940 101 T CB -0.812 68.129 68.868 0.121 0.000 1.105 101 T HN 0.316 nan 8.240 nan 0.000 0.627 102 N N -0.283 118.486 118.700 0.115 0.000 3.262 102 N HA 0.005 4.746 4.740 0.000 0.000 0.162 102 N C -0.204 175.328 175.510 0.038 0.000 1.135 102 N CA -0.112 52.952 53.050 0.022 0.000 2.575 102 N CB -0.897 37.589 38.487 -0.002 0.000 1.212 102 N HN 0.629 nan 8.380 nan 0.000 0.758 103 W N 1.359 122.614 121.300 -0.075 0.000 3.292 103 W HA 0.403 5.063 4.660 0.000 0.000 0.263 103 W C 0.511 176.987 176.519 -0.072 0.000 1.318 103 W CA 0.109 57.400 57.345 -0.090 0.000 1.663 103 W CB 0.248 29.649 29.460 -0.098 0.000 1.114 103 W HN -0.080 nan 8.180 nan 0.000 0.706 104 K N 0.302 120.404 120.400 -0.495 0.000 2.515 104 K HA 0.023 4.343 4.320 0.000 0.000 0.196 104 K C 1.444 177.916 176.600 -0.212 0.000 1.038 104 K CA 1.682 57.702 56.287 -0.445 0.000 0.967 104 K CB -0.185 32.092 32.500 -0.372 0.000 0.780 104 K HN 0.192 nan 8.250 nan 0.000 0.483 105 T N -1.497 112.980 114.554 -0.127 0.000 2.954 105 T HA 0.117 4.467 4.350 0.000 0.000 0.252 105 T C 1.549 176.227 174.700 -0.037 0.000 0.983 105 T CA -0.109 61.947 62.100 -0.073 0.000 0.941 105 T CB 0.366 69.197 68.868 -0.062 0.000 1.141 105 T HN -0.153 nan 8.240 nan 0.000 0.500 106 V N 2.985 122.902 119.914 0.005 0.000 2.331 106 V HA -0.071 4.049 4.120 0.000 0.000 0.242 106 V C 2.652 178.775 176.094 0.049 0.000 1.034 106 V CA 1.744 64.057 62.300 0.022 0.000 1.027 106 V CB -0.474 31.375 31.823 0.042 0.000 0.667 106 V HN 0.458 nan 8.190 nan 0.000 0.457 107 R N 1.904 122.504 120.500 0.167 0.000 2.200 107 R HA -0.247 4.093 4.340 0.000 0.000 0.234 107 R C 1.977 178.303 176.300 0.044 0.000 1.127 107 R CA 1.901 58.102 56.100 0.169 0.000 0.989 107 R CB -0.669 29.865 30.300 0.390 0.000 0.869 107 R HN 0.750 nan 8.270 nan 0.000 0.459 108 Q N 0.087 119.888 119.800 0.002 0.000 2.488 108 Q HA 0.082 4.422 4.340 0.000 0.000 0.211 108 Q C 1.010 176.996 176.000 -0.023 0.000 0.967 108 Q CA 1.256 57.045 55.803 -0.023 0.000 0.926 108 Q CB 0.319 29.032 28.738 -0.042 0.000 0.992 108 Q HN 0.251 nan 8.270 nan 0.000 0.506 109 S N 0.048 115.735 115.700 -0.022 0.000 2.497 109 S HA 0.266 4.736 4.470 0.000 0.000 0.218 109 S C 1.547 176.127 174.600 -0.034 0.000 1.023 109 S CA -0.361 57.821 58.200 -0.030 0.000 0.913 109 S CB 0.184 63.361 63.200 -0.039 0.000 0.800 109 S HN 0.357 nan 8.310 nan 0.000 0.505 110 I N 1.827 122.380 120.570 -0.030 0.000 2.700 110 I HA -0.119 4.051 4.170 0.000 0.000 0.261 110 I C 2.523 178.623 176.117 -0.028 0.000 1.219 110 I CA 0.923 62.201 61.300 -0.037 0.000 1.463 110 I CB -0.183 37.792 38.000 -0.042 0.000 1.092 110 I HN 0.183 nan 8.210 nan 0.000 0.452 111 K N 1.969 122.357 120.400 -0.021 0.000 2.062 111 K HA -0.177 4.143 4.320 0.000 0.000 0.205 111 K C 1.946 178.531 176.600 -0.024 0.000 1.051 111 K CA 1.321 57.596 56.287 -0.019 0.000 0.941 111 K CB -0.108 32.381 32.500 -0.017 0.000 0.719 111 K HN 0.099 nan 8.250 nan 0.000 0.440 112 R N 1.028 121.512 120.500 -0.026 0.000 2.335 112 R HA 0.045 4.385 4.340 0.000 0.000 0.223 112 R C 1.555 177.835 176.300 -0.033 0.000 0.940 112 R CA 0.251 56.335 56.100 -0.027 0.000 1.086 112 R CB -0.211 30.075 30.300 -0.023 0.000 1.073 112 R HN 0.266 nan 8.270 nan 0.000 0.504 113 L N -1.095 120.105 121.223 -0.038 0.000 2.515 113 L HA 0.357 4.698 4.340 0.000 0.000 0.202 113 L C 1.013 177.854 176.870 -0.048 0.000 1.056 113 L CA 1.051 55.863 54.840 -0.045 0.000 0.847 113 L CB 0.120 42.149 42.059 -0.050 0.000 1.131 113 L HN -0.062 nan 8.230 nan 0.000 0.484 114 K N 0.458 120.834 120.400 -0.040 0.000 2.555 114 K HA -0.037 4.284 4.320 0.000 0.000 0.193 114 K C 0.638 177.214 176.600 -0.041 0.000 1.032 114 K CA 0.862 57.127 56.287 -0.037 0.000 1.004 114 K CB -0.167 32.319 32.500 -0.025 0.000 0.804 114 K HN 0.563 nan 8.250 nan 0.000 0.496 115 D N 0.008 120.381 120.400 -0.045 0.000 2.339 115 D HA -0.067 4.573 4.640 0.000 0.000 0.217 115 D C 1.064 177.317 176.300 -0.078 0.000 1.050 115 D CA 0.251 54.221 54.000 -0.049 0.000 0.856 115 D CB 0.060 40.840 40.800 -0.035 0.000 0.922 115 D HN 0.165 nan 8.370 nan 0.000 0.518 116 L N -0.028 121.139 121.223 -0.093 0.000 2.766 116 L HA 0.199 4.539 4.340 0.000 0.000 0.242 116 L C 1.774 178.551 176.870 -0.154 0.000 1.136 116 L CA -0.177 54.573 54.840 -0.150 0.000 0.933 116 L CB 0.354 42.339 42.059 -0.123 0.000 1.241 116 L HN -0.171 nan 8.230 nan 0.000 0.522 117 E N 0.468 120.607 120.200 -0.103 0.000 2.028 117 E HA -0.090 4.260 4.350 0.000 0.000 0.191 117 E C 1.300 177.844 176.600 -0.095 0.000 0.988 117 E CA 1.517 57.869 56.400 -0.080 0.000 0.799 117 E CB -0.013 29.658 29.700 -0.047 0.000 0.755 117 E HN 0.285 nan 8.360 nan 0.000 0.447 118 T N 0.319 114.816 114.554 -0.095 0.000 3.040 118 T HA 0.068 4.418 4.350 0.000 0.000 0.266 118 T C 1.307 175.934 174.700 -0.120 0.000 1.005 118 T CA -0.184 61.863 62.100 -0.088 0.000 0.906 118 T CB 0.705 69.544 68.868 -0.048 0.000 1.082 118 T HN 0.050 nan 8.240 nan 0.000 0.531 119 Q N 1.526 121.220 119.800 -0.176 0.000 2.360 119 Q HA 0.049 4.389 4.340 0.000 0.000 0.202 119 Q C 1.915 177.566 176.000 -0.583 0.000 0.915 119 Q CA 0.556 56.224 55.803 -0.226 0.000 0.943 119 Q CB 0.186 28.832 28.738 -0.154 0.000 1.064 119 Q HN 0.564 nan 8.270 nan 0.000 0.511 120 S N -1.011 114.307 115.700 -0.637 0.000 2.486 120 S HA 0.002 4.472 4.470 0.000 0.000 0.220 120 S C 1.665 175.977 174.600 -0.482 0.000 1.011 120 S CA -0.036 57.530 58.200 -1.056 0.000 0.921 120 S CB 0.282 63.159 63.200 -0.537 0.000 0.785 120 S HN 0.242 nan 8.310 nan 0.000 0.517 121 Q N 1.325 120.998 119.800 -0.213 0.000 2.408 121 Q HA 0.147 4.487 4.340 0.000 0.000 0.205 121 Q C -0.340 175.675 176.000 0.025 0.000 0.919 121 Q CA 0.250 56.032 55.803 -0.035 0.000 0.932 121 Q CB -0.014 28.705 28.738 -0.031 0.000 1.058 121 Q HN 0.544 nan 8.270 nan 0.000 0.517 122 D N -0.757 119.637 120.400 -0.010 0.000 2.255 122 D HA 0.141 4.781 4.640 0.000 0.000 0.249 122 D C 0.006 176.422 176.300 0.193 0.000 1.078 122 D CA -0.110 53.925 54.000 0.059 0.000 0.896 122 D CB 1.285 42.092 40.800 0.012 0.000 1.194 122 D HN 0.195 nan 8.370 nan 0.000 0.429 123 G N 2.027 110.914 108.800 0.144 0.000 3.392 123 G HA2 -0.005 3.955 3.960 0.000 0.000 0.247 123 G HA3 -0.005 3.955 3.960 0.000 0.000 0.247 123 G C 0.891 175.874 174.900 0.139 0.000 1.161 123 G CA 0.404 45.589 45.100 0.143 0.000 1.739 123 G HN 0.524 nan 8.290 nan 0.000 0.619 124 T N -0.634 114.057 114.554 0.228 0.000 3.151 124 T HA 0.047 4.397 4.350 0.000 0.000 0.239 124 T C 1.910 176.752 174.700 0.238 0.000 0.979 124 T CA 0.487 62.694 62.100 0.178 0.000 1.194 124 T CB -0.316 68.629 68.868 0.128 0.000 0.982 124 T HN 0.419 nan 8.240 nan 0.000 0.428 125 F N 0.463 120.413 119.950 -0.000 0.000 2.771 125 F HA 0.379 4.906 4.527 0.000 0.000 0.299 125 F C 1.282 177.082 175.800 -0.000 0.000 1.177 125 F CA -0.089 57.911 58.000 -0.001 0.000 1.450 125 F CB -0.152 38.847 39.000 -0.001 0.000 1.114 125 F HN 0.074 nan 8.300 nan 0.000 0.587 126 D N 2.182 122.443 120.400 -0.233 0.000 2.325 126 D HA 0.002 4.642 4.640 0.000 0.000 0.225 126 D C 0.552 176.752 176.300 -0.167 0.000 1.096 126 D CA 0.005 53.780 54.000 -0.374 0.000 0.844 126 D CB 0.114 40.773 40.800 -0.235 0.000 0.925 126 D HN 0.567 nan 8.370 nan 0.000 0.513 127 K N -0.250 120.097 120.400 -0.089 0.000 2.132 127 K HA 0.150 4.470 4.320 0.000 0.000 0.240 127 K C 0.229 176.790 176.600 -0.065 0.000 1.036 127 K CA -0.712 55.545 56.287 -0.050 0.000 0.888 127 K CB 0.700 33.192 32.500 -0.013 0.000 1.071 127 K HN -0.247 nan 8.250 nan 0.000 0.502 128 L N 1.688 122.885 121.223 -0.043 0.000 3.677 128 L HA -0.317 4.023 4.340 0.000 0.000 0.593 128 L C 1.255 178.090 176.870 -0.058 0.000 1.057 128 L CA 1.405 56.220 54.840 -0.041 0.000 0.993 128 L CB -2.566 39.476 42.059 -0.029 0.000 1.143 128 L HN 1.150 nan 8.230 nan 0.000 0.745 129 T N -0.625 113.894 114.554 -0.058 0.000 1.824 129 T HA -0.430 3.920 4.350 0.000 0.000 0.134 129 T C 1.390 176.039 174.700 -0.085 0.000 1.870 129 T CA 2.062 64.122 62.100 -0.067 0.000 0.887 129 T CB -0.248 68.592 68.868 -0.046 0.000 0.796 129 T HN 0.460 nan 8.240 nan 0.000 0.404 130 K N 0.820 121.182 120.400 -0.063 0.000 2.355 130 K HA 0.317 4.637 4.320 0.000 0.000 0.198 130 K C 2.211 178.784 176.600 -0.046 0.000 1.039 130 K CA -0.029 56.221 56.287 -0.062 0.000 1.075 130 K CB 0.019 32.493 32.500 -0.044 0.000 0.870 130 K HN 0.414 nan 8.250 nan 0.000 0.540 131 K N 1.786 122.163 120.400 -0.038 0.000 2.034 131 K HA -0.162 4.159 4.320 0.000 0.000 0.214 131 K C 0.837 177.423 176.600 -0.023 0.000 1.051 131 K CA 1.581 57.852 56.287 -0.025 0.000 0.931 131 K CB 0.363 32.850 32.500 -0.022 0.000 0.715 131 K HN 0.078 nan 8.250 nan 0.000 0.446 132 E N -1.085 119.095 120.200 -0.033 0.000 2.476 132 E HA 0.089 4.439 4.350 0.000 0.000 0.196 132 E C 0.662 177.235 176.600 -0.045 0.000 1.029 132 E CA 0.108 56.495 56.400 -0.022 0.000 0.896 132 E CB 0.829 30.523 29.700 -0.011 0.000 1.012 132 E HN 0.257 nan 8.360 nan 0.000 0.475 133 A N 0.550 123.319 122.820 -0.086 0.000 2.370 133 A HA 0.292 4.612 4.320 0.000 0.000 0.238 133 A C 1.457 179.013 177.584 -0.048 0.000 1.289 133 A CA 0.212 52.172 52.037 -0.129 0.000 0.885 133 A CB -0.166 18.727 19.000 -0.177 0.000 0.961 133 A HN 0.131 nan 8.150 nan 0.000 0.499 134 L N -2.795 118.418 121.223 -0.016 0.000 2.692 134 L HA 0.206 4.546 4.340 0.000 0.000 0.175 134 L C 2.254 179.135 176.870 0.018 0.000 1.112 134 L CA 0.122 54.965 54.840 0.004 0.000 0.908 134 L CB -0.466 41.591 42.059 -0.004 0.000 1.672 134 L HN 0.319 nan 8.230 nan 0.000 0.500 135 M N 0.721 120.328 119.600 0.013 0.000 2.296 135 M HA -0.078 4.402 4.480 0.000 0.000 0.265 135 M C 1.254 177.571 176.300 0.028 0.000 1.064 135 M CA 1.842 57.151 55.300 0.016 0.000 1.109 135 M CB -0.160 32.446 32.600 0.010 0.000 1.396 135 M HN 0.173 nan 8.290 nan 0.000 0.430 136 R N -0.973 119.554 120.500 0.046 0.000 2.577 136 R HA 0.117 4.457 4.340 0.000 0.000 0.344 136 R C 1.252 177.623 176.300 0.118 0.000 1.037 136 R CA 0.575 56.717 56.100 0.069 0.000 1.102 136 R CB 0.380 30.725 30.300 0.076 0.000 1.313 136 R HN 0.452 nan 8.270 nan 0.000 0.561 137 T N -3.615 111.007 114.554 0.113 0.000 3.057 137 T HA 0.059 4.409 4.350 0.000 0.000 0.254 137 T C 1.781 176.536 174.700 0.092 0.000 0.965 137 T CA -0.336 61.861 62.100 0.163 0.000 0.978 137 T CB 0.145 69.139 68.868 0.210 0.000 1.169 137 T HN 0.009 nan 8.240 nan 0.000 0.489 138 R N 1.986 122.521 120.500 0.058 0.000 2.105 138 R HA -0.130 4.210 4.340 0.000 0.000 0.239 138 R C 2.266 178.579 176.300 0.021 0.000 1.135 138 R CA 2.152 58.274 56.100 0.036 0.000 0.967 138 R CB -0.193 30.121 30.300 0.024 0.000 0.861 138 R HN 0.790 nan 8.270 nan 0.000 0.442 139 E N 0.180 120.391 120.200 0.018 0.000 2.427 139 E HA -0.157 4.193 4.350 0.000 0.000 0.196 139 E C 1.909 178.503 176.600 -0.010 0.000 1.028 139 E CA 0.453 56.853 56.400 -0.001 0.000 0.864 139 E CB -0.257 29.442 29.700 -0.002 0.000 0.813 139 E HN 0.253 nan 8.360 nan 0.000 0.514 140 L N 1.712 122.937 121.223 0.004 0.000 2.083 140 L HA -0.158 4.182 4.340 0.000 0.000 0.209 140 L C 2.222 179.079 176.870 -0.022 0.000 1.083 140 L CA 2.056 56.889 54.840 -0.011 0.000 0.752 140 L CB -0.378 41.680 42.059 -0.002 0.000 0.899 140 L HN 0.185 nan 8.230 nan 0.000 0.433 141 E N -0.685 119.509 120.200 -0.011 0.000 2.051 141 E HA -0.252 4.098 4.350 0.000 0.000 0.189 141 E C 2.043 178.602 176.600 -0.068 0.000 0.979 141 E CA 0.660 57.047 56.400 -0.023 0.000 0.803 141 E CB -0.050 29.651 29.700 0.001 0.000 0.761 141 E HN 0.250 nan 8.360 nan 0.000 0.451 142 K N 0.770 121.132 120.400 -0.063 0.000 2.281 142 K HA -0.079 4.241 4.320 0.000 0.000 0.203 142 K C 1.817 178.351 176.600 -0.109 0.000 1.046 142 K CA 0.886 57.115 56.287 -0.096 0.000 0.938 142 K CB -0.225 32.242 32.500 -0.054 0.000 0.737 142 K HN 0.211 nan 8.250 nan 0.000 0.458 143 L N -0.497 120.677 121.223 -0.082 0.000 2.209 143 L HA 0.042 4.382 4.340 0.000 0.000 0.207 143 L C 2.045 178.857 176.870 -0.097 0.000 1.094 143 L CA 0.957 55.748 54.840 -0.082 0.000 0.790 143 L CB -0.109 41.914 42.059 -0.060 0.000 0.932 143 L HN 0.264 nan 8.230 nan 0.000 0.447 144 E N -0.255 119.890 120.200 -0.093 0.000 2.474 144 E HA -0.042 4.308 4.350 0.000 0.000 0.195 144 E C 1.366 177.895 176.600 -0.118 0.000 1.039 144 E CA 0.038 56.388 56.400 -0.083 0.000 0.881 144 E CB 0.312 29.989 29.700 -0.038 0.000 0.970 144 E HN 0.501 nan 8.360 nan 0.000 0.486 145 N N -0.893 117.661 118.700 -0.244 0.000 2.278 145 N HA -0.040 4.701 4.740 0.000 0.000 0.181 145 N C 1.627 176.888 175.510 -0.414 0.000 1.023 145 N CA 1.111 53.777 53.050 -0.641 0.000 0.862 145 N CB 0.274 38.223 38.487 -0.896 0.000 1.003 145 N HN -0.061 nan 8.380 nan 0.000 0.431 146 S N 0.571 116.133 115.700 -0.229 0.000 2.362 146 S HA 0.065 4.535 4.470 0.000 0.000 0.221 146 S C 0.698 175.238 174.600 -0.101 0.000 1.032 146 S CA 0.851 58.987 58.200 -0.106 0.000 0.973 146 S CB 0.059 63.197 63.200 -0.104 0.000 0.849 146 S HN 0.115 nan 8.310 nan 0.000 0.465 147 L N 1.769 122.916 121.223 -0.127 0.000 3.100 147 L HA 0.463 4.803 4.340 0.000 0.000 0.259 147 L C 1.329 178.103 176.870 -0.160 0.000 1.316 147 L CA -0.261 54.492 54.840 -0.145 0.000 0.992 147 L CB -0.292 41.687 42.059 -0.134 0.000 1.390 147 L HN 0.177 nan 8.230 nan 0.000 0.550 148 G N 0.322 109.018 108.800 -0.173 0.000 2.707 148 G HA2 -0.031 3.929 3.960 0.000 0.000 0.192 148 G HA3 -0.031 3.929 3.960 0.000 0.000 0.192 148 G C 0.847 175.542 174.900 -0.342 0.000 1.471 148 G CA 0.308 45.287 45.100 -0.201 0.000 0.865 148 G HN 0.482 nan 8.290 nan 0.000 0.529 149 G N -0.446 107.831 108.800 -0.873 0.000 2.852 149 G HA2 0.365 4.325 3.960 0.000 0.000 0.280 149 G HA3 0.365 4.325 3.960 0.000 0.000 0.280 149 G C 0.021 174.735 174.900 -0.310 0.000 0.731 149 G CA 0.146 44.778 45.100 -0.780 0.000 2.037 149 G HN 0.403 nan 8.290 nan 0.000 0.560 150 I N -0.328 120.139 120.570 -0.172 0.000 5.422 150 I HA 0.104 4.274 4.170 0.000 0.000 0.352 150 I C 2.202 178.038 176.117 -0.467 0.000 1.144 150 I CA 0.565 61.643 61.300 -0.369 0.000 1.603 150 I CB -0.234 37.580 38.000 -0.311 0.000 1.902 150 I HN 0.356 nan 8.210 nan 0.000 0.651 151 K N 0.552 120.818 120.400 -0.224 0.000 2.052 151 K HA -0.266 4.054 4.320 0.000 0.000 0.215 151 K C 1.017 177.521 176.600 -0.160 0.000 1.053 151 K CA 2.494 58.688 56.287 -0.154 0.000 0.934 151 K CB -0.876 31.585 32.500 -0.065 0.000 0.717 151 K HN 0.217 nan 8.250 nan 0.000 0.450 152 D N 0.357 120.738 120.400 -0.032 0.000 2.354 152 D HA -0.125 4.515 4.640 0.000 0.000 0.216 152 D C 1.748 178.028 176.300 -0.034 0.000 0.970 152 D CA 0.996 55.090 54.000 0.157 0.000 0.905 152 D CB -0.106 41.027 40.800 0.555 0.000 0.903 152 D HN 0.377 nan 8.370 nan 0.000 0.508 153 M N -0.335 118.800 119.600 -0.776 0.000 2.156 153 M HA -0.011 4.469 4.480 0.000 0.000 0.264 153 M C 1.335 177.483 176.300 -0.253 0.000 1.067 153 M CA 1.414 56.197 55.300 -0.863 0.000 1.131 153 M CB -0.026 31.780 32.600 -1.323 0.000 1.368 153 M HN 0.124 nan 8.290 nan 0.000 0.416 154 G N 1.061 109.760 108.800 -0.168 0.000 2.416 154 G HA2 -0.124 3.836 3.960 0.000 0.000 0.301 154 G HA3 -0.124 3.836 3.960 0.000 0.000 0.301 154 G C 0.216 175.203 174.900 0.144 0.000 0.985 154 G CA 0.575 45.693 45.100 0.029 0.000 0.934 154 G HN 0.897 nan 8.290 nan 0.000 0.513 155 G N -1.545 107.301 108.800 0.077 0.000 2.348 155 G HA2 0.638 4.598 3.960 0.000 0.000 0.296 155 G HA3 0.638 4.598 3.960 0.000 0.000 0.296 155 G C -0.614 174.028 174.900 -0.430 0.000 1.258 155 G CA -0.331 44.907 45.100 0.229 0.000 0.868 155 G HN 1.389 nan 8.290 nan 0.000 0.488 156 L N -0.845 120.232 121.223 -0.244 0.000 2.331 156 L HA 0.877 5.217 4.340 0.000 0.000 0.275 156 L C -2.225 174.558 176.870 -0.144 0.000 1.022 156 L CA -1.983 52.586 54.840 -0.453 0.000 0.812 156 L CB 1.960 43.954 42.059 -0.109 0.000 1.257 156 L HN 0.397 nan 8.230 nan 0.000 0.435 157 P HA 0.147 nan 4.420 nan 0.000 0.274 157 P C -0.883 176.442 177.300 0.041 0.000 1.260 157 P CA -0.145 62.958 63.100 0.005 0.000 0.793 157 P CB 0.879 32.591 31.700 0.020 0.000 1.048 158 D N -1.542 118.899 120.400 0.068 0.000 2.423 158 D HA 0.367 5.007 4.640 0.000 0.000 0.208 158 D C 0.479 176.833 176.300 0.090 0.000 1.068 158 D CA 0.491 54.535 54.000 0.073 0.000 0.860 158 D CB 0.563 41.406 40.800 0.071 0.000 0.992 158 D HN 0.502 nan 8.370 nan 0.000 0.504 159 A N -0.048 122.835 122.820 0.104 0.000 2.597 159 A HA 0.580 4.900 4.320 0.000 0.000 0.292 159 A C -2.103 175.561 177.584 0.134 0.000 1.057 159 A CA -0.586 51.541 52.037 0.150 0.000 0.674 159 A CB 0.874 20.063 19.000 0.315 0.000 1.278 159 A HN -0.015 nan 8.150 nan 0.000 0.416 160 L N 0.874 122.177 121.223 0.134 0.000 2.362 160 L HA 0.714 5.054 4.340 0.000 0.000 0.275 160 L C -0.897 176.063 176.870 0.150 0.000 0.998 160 L CA -0.105 54.784 54.840 0.081 0.000 0.820 160 L CB 1.403 43.456 42.059 -0.010 0.000 1.270 160 L HN 0.647 nan 8.230 nan 0.000 0.415 161 F N 4.282 124.130 119.950 -0.170 0.000 2.458 161 F HA 0.815 5.342 4.527 0.000 0.000 0.336 161 F C -0.573 175.059 175.800 -0.280 0.000 1.114 161 F CA -0.675 57.153 58.000 -0.288 0.000 0.987 161 F CB 1.618 40.230 39.000 -0.648 0.000 1.130 161 F HN 0.226 nan 8.300 nan 0.000 0.458 162 V N 7.200 126.621 119.914 -0.821 0.000 3.178 162 V HA 0.458 4.578 4.120 0.000 0.000 0.302 162 V C -0.545 175.204 176.094 -0.575 0.000 1.262 162 V CA -0.652 61.330 62.300 -0.531 0.000 1.030 162 V CB 2.049 33.683 31.823 -0.313 0.000 1.074 162 V HN 0.830 nan 8.190 nan 0.000 0.438 163 I N 0.477 120.848 120.570 -0.333 0.000 3.691 163 I HA 0.215 4.385 4.170 0.000 0.000 0.226 163 I C 0.388 176.412 176.117 -0.154 0.000 1.020 163 I CA -0.067 61.090 61.300 -0.239 0.000 1.479 163 I CB -0.036 37.882 38.000 -0.138 0.000 1.350 163 I HN 0.593 nan 8.210 nan 0.000 0.438 164 D N 1.784 122.134 120.400 -0.083 0.000 2.389 164 D HA 0.106 4.746 4.640 0.000 0.000 0.263 164 D C 0.691 176.983 176.300 -0.013 0.000 1.255 164 D CA 0.220 54.210 54.000 -0.016 0.000 0.914 164 D CB 1.575 42.415 40.800 0.067 0.000 1.116 164 D HN 0.344 nan 8.370 nan 0.000 0.502 165 A N 3.512 126.312 122.820 -0.032 0.000 2.014 165 A HA -0.168 4.152 4.320 0.000 0.000 0.218 165 A C 1.774 179.365 177.584 0.011 0.000 1.163 165 A CA 1.084 53.099 52.037 -0.037 0.000 0.652 165 A CB 0.152 19.123 19.000 -0.048 0.000 0.808 165 A HN 0.424 nan 8.150 nan 0.000 0.449 166 D N -1.713 118.708 120.400 0.034 0.000 2.214 166 D HA -0.046 4.594 4.640 0.000 0.000 0.217 166 D C 1.756 178.124 176.300 0.115 0.000 0.973 166 D CA 1.213 55.236 54.000 0.038 0.000 0.880 166 D CB -0.327 40.482 40.800 0.016 0.000 1.031 166 D HN 0.575 nan 8.370 nan 0.000 0.468 167 H N 0.340 119.435 119.070 0.042 0.000 2.426 167 H HA -0.059 4.497 4.556 0.000 0.000 0.298 167 H C 0.378 175.777 175.328 0.118 0.000 1.107 167 H CA 1.546 57.641 56.048 0.078 0.000 1.298 167 H CB 0.339 30.118 29.762 0.030 0.000 1.377 167 H HN 0.034 nan 8.280 nan 0.000 0.519 168 E N 0.106 120.378 120.200 0.120 0.000 2.609 168 E HA -0.020 4.330 4.350 0.000 0.000 0.208 168 E C 1.069 177.600 176.600 -0.116 0.000 1.013 168 E CA -0.035 56.331 56.400 -0.057 0.000 1.093 168 E CB -0.100 29.531 29.700 -0.116 0.000 1.129 168 E HN 0.795 nan 8.360 nan 0.000 0.450 169 H N 0.016 119.018 119.070 -0.112 0.000 2.489 169 H HA -0.063 4.493 4.556 0.000 0.000 0.295 169 H C 1.577 176.850 175.328 -0.092 0.000 1.082 169 H CA 0.564 56.557 56.048 -0.092 0.000 1.295 169 H CB 0.056 29.783 29.762 -0.058 0.000 1.380 169 H HN 0.121 nan 8.280 nan 0.000 0.548 170 I N 1.610 121.790 120.570 -0.650 0.000 2.163 170 I HA -0.177 3.993 4.170 0.000 0.000 0.240 170 I C 2.963 178.913 176.117 -0.279 0.000 1.081 170 I CA 1.122 62.188 61.300 -0.390 0.000 1.353 170 I CB -1.293 36.583 38.000 -0.208 0.000 1.054 170 I HN 0.354 nan 8.210 nan 0.000 0.407 171 A N 2.025 124.429 122.820 -0.694 0.000 1.841 171 A HA -0.200 4.120 4.320 0.000 0.000 0.216 171 A C 2.206 179.503 177.584 -0.479 0.000 1.199 171 A CA 1.747 53.042 52.037 -1.237 0.000 0.621 171 A CB -0.843 17.247 19.000 -1.517 0.000 0.835 171 A HN 0.311 nan 8.150 nan 0.000 0.445 172 I N -0.048 120.321 120.570 -0.334 0.000 2.113 172 I HA -0.317 3.853 4.170 0.000 0.000 0.242 172 I C 2.250 178.311 176.117 -0.093 0.000 1.064 172 I CA 2.144 63.338 61.300 -0.177 0.000 1.320 172 I CB -1.668 36.252 38.000 -0.133 0.000 1.028 172 I HN 0.369 nan 8.210 nan 0.000 0.406 173 K N 0.521 120.879 120.400 -0.070 0.000 2.144 173 K HA -0.235 4.085 4.320 0.000 0.000 0.209 173 K C 2.035 178.648 176.600 0.022 0.000 1.047 173 K CA 1.860 58.139 56.287 -0.013 0.000 0.927 173 K CB -0.122 32.380 32.500 0.003 0.000 0.716 173 K HN 0.499 nan 8.250 nan 0.000 0.454 174 E N -0.145 120.086 120.200 0.051 0.000 2.072 174 E HA -0.154 4.196 4.350 0.000 0.000 0.190 174 E C 2.096 178.749 176.600 0.089 0.000 0.982 174 E CA 0.869 57.344 56.400 0.125 0.000 0.803 174 E CB -0.077 29.800 29.700 0.296 0.000 0.755 174 E HN 0.334 nan 8.360 nan 0.000 0.453 175 A N 1.974 124.816 122.820 0.036 0.000 1.865 175 A HA -0.257 4.063 4.320 0.000 0.000 0.217 175 A C 1.824 179.416 177.584 0.013 0.000 1.191 175 A CA 1.830 53.878 52.037 0.017 0.000 0.623 175 A CB -0.872 18.109 19.000 -0.032 0.000 0.826 175 A HN 0.209 nan 8.150 nan 0.000 0.444 176 N N 0.623 119.320 118.700 -0.005 0.000 1.997 176 N HA -0.194 4.546 4.740 0.000 0.000 0.198 176 N C 1.178 176.697 175.510 0.014 0.000 1.070 176 N CA 1.356 54.403 53.050 -0.005 0.000 0.864 176 N CB -0.391 38.088 38.487 -0.014 0.000 1.066 176 N HN 0.717 nan 8.380 nan 0.000 0.425 177 N N 1.540 120.253 118.700 0.023 0.000 2.654 177 N HA -0.114 4.626 4.740 0.000 0.000 0.204 177 N C 0.581 176.117 175.510 0.044 0.000 1.446 177 N CA 0.397 53.465 53.050 0.030 0.000 0.895 177 N CB 0.173 38.679 38.487 0.031 0.000 1.132 177 N HN 0.227 nan 8.380 nan 0.000 0.462 178 L N -1.094 120.159 121.223 0.050 0.000 3.087 178 L HA 0.467 4.807 4.340 0.000 0.000 0.169 178 L C 1.635 178.538 176.870 0.056 0.000 1.276 178 L CA 1.847 56.727 54.840 0.068 0.000 0.865 178 L CB -0.411 41.706 42.059 0.098 0.000 1.368 178 L HN 0.299 nan 8.230 nan 0.000 0.548 179 G N -1.519 107.311 108.800 0.051 0.000 4.474 179 G HA2 0.133 4.094 3.960 0.000 0.000 0.202 179 G HA3 0.133 4.094 3.960 0.000 0.000 0.202 179 G C -0.054 174.867 174.900 0.034 0.000 0.708 179 G CA -0.259 44.866 45.100 0.042 0.000 0.806 179 G HN 0.059 nan 8.290 nan 0.000 0.508 180 I N 2.357 122.948 120.570 0.034 0.000 2.588 180 I HA 0.312 4.482 4.170 0.000 0.000 0.283 180 I C -2.188 173.923 176.117 -0.010 0.000 1.119 180 I CA -2.471 58.844 61.300 0.025 0.000 1.419 180 I CB 0.149 38.167 38.000 0.030 0.000 1.394 180 I HN -0.121 nan 8.210 nan 0.000 0.562 181 P HA 0.280 nan 4.420 nan 0.000 0.274 181 P C -0.894 176.281 177.300 -0.209 0.000 1.237 181 P CA -0.244 62.783 63.100 -0.120 0.000 0.793 181 P CB 0.808 32.434 31.700 -0.125 0.000 0.977 182 V N -0.909 118.808 119.914 -0.328 0.000 2.525 182 V HA 0.529 4.649 4.120 0.000 0.000 0.299 182 V C -1.000 174.880 176.094 -0.357 0.000 1.034 182 V CA -0.670 61.472 62.300 -0.262 0.000 0.863 182 V CB 1.216 32.954 31.823 -0.142 0.000 0.999 182 V HN 0.241 nan 8.190 nan 0.000 0.423 183 F N 3.460 123.443 119.950 0.055 0.000 2.293 183 F HA 0.867 5.395 4.527 0.000 0.000 0.370 183 F C 0.662 176.430 175.800 -0.054 0.000 1.090 183 F CA -0.307 57.754 58.000 0.101 0.000 1.133 183 F CB 1.413 40.512 39.000 0.165 0.000 1.360 183 F HN 0.827 nan 8.300 nan 0.000 0.489 184 A N 3.721 126.539 122.820 -0.004 0.000 2.423 184 A HA 0.880 5.200 4.320 0.000 0.000 0.304 184 A C -0.624 176.871 177.584 -0.149 0.000 1.104 184 A CA -0.864 51.051 52.037 -0.202 0.000 0.757 184 A CB 1.309 20.199 19.000 -0.183 0.000 1.313 184 A HN 0.743 nan 8.150 nan 0.000 0.423 185 I N 0.309 120.752 120.570 -0.211 0.000 2.307 185 I HA 0.617 4.787 4.170 0.000 0.000 0.289 185 I C -0.380 175.696 176.117 -0.067 0.000 1.021 185 I CA -0.851 60.383 61.300 -0.110 0.000 1.224 185 I CB 1.181 39.112 38.000 -0.114 0.000 1.376 185 I HN 0.369 nan 8.210 nan 0.000 0.470 186 V N 2.732 122.621 119.914 -0.042 0.000 2.334 186 V HA 0.374 4.494 4.120 0.000 0.000 0.267 186 V C 0.186 176.293 176.094 0.021 0.000 1.040 186 V CA -0.329 61.956 62.300 -0.025 0.000 0.866 186 V CB 0.751 32.547 31.823 -0.046 0.000 1.019 186 V HN 0.737 nan 8.190 nan 0.000 0.468 187 D N 4.233 124.651 120.400 0.028 0.000 2.390 187 D HA 0.019 4.659 4.640 0.000 0.000 0.236 187 D C 1.536 177.881 176.300 0.075 0.000 1.189 187 D CA 0.894 54.925 54.000 0.051 0.000 0.887 187 D CB 1.563 42.369 40.800 0.011 0.000 1.198 187 D HN 0.942 nan 8.370 nan 0.000 0.444 188 T N -0.607 114.015 114.554 0.114 0.000 3.650 188 T HA -0.063 4.287 4.350 0.000 0.000 0.254 188 T C 0.788 175.604 174.700 0.193 0.000 1.130 188 T CA 0.044 62.251 62.100 0.177 0.000 0.984 188 T CB -0.495 68.513 68.868 0.234 0.000 1.039 188 T HN 0.441 nan 8.240 nan 0.000 0.586 189 N N -1.187 117.579 118.700 0.109 0.000 2.118 189 N HA 0.131 4.871 4.740 0.000 0.000 0.226 189 N C -0.344 175.176 175.510 0.017 0.000 1.305 189 N CA -0.460 52.644 53.050 0.090 0.000 0.890 189 N CB 0.735 39.288 38.487 0.110 0.000 1.118 189 N HN 0.231 nan 8.380 nan 0.000 0.511 190 S N 0.122 115.827 115.700 0.008 0.000 2.568 190 S HA 0.332 4.802 4.470 0.000 0.000 0.302 190 S C -1.354 173.230 174.600 -0.028 0.000 1.082 190 S CA -0.400 57.791 58.200 -0.014 0.000 1.009 190 S CB 1.223 64.420 63.200 -0.006 0.000 1.069 190 S HN 0.077 nan 8.310 nan 0.000 0.500 191 D N 3.473 123.850 120.400 -0.037 0.000 2.342 191 D HA 0.210 4.850 4.640 0.000 0.000 0.260 191 D C -1.366 174.914 176.300 -0.033 0.000 1.278 191 D CA -1.464 52.514 54.000 -0.038 0.000 0.910 191 D CB 1.195 41.971 40.800 -0.040 0.000 1.079 191 D HN 0.278 nan 8.370 nan 0.000 0.496 192 P HA -0.082 nan 4.420 nan 0.000 0.242 192 P C 0.476 177.749 177.300 -0.045 0.000 1.198 192 P CA 0.401 63.473 63.100 -0.047 0.000 0.756 192 P CB 0.626 32.308 31.700 -0.029 0.000 0.911 193 D N 0.723 121.102 120.400 -0.035 0.000 2.084 193 D HA -0.099 4.541 4.640 0.000 0.000 0.196 193 D C 2.291 178.564 176.300 -0.046 0.000 0.985 193 D CA 1.679 55.657 54.000 -0.036 0.000 0.826 193 D CB -0.685 40.097 40.800 -0.030 0.000 0.978 193 D HN 0.205 nan 8.370 nan 0.000 0.456 194 G N 0.750 109.523 108.800 -0.045 0.000 2.448 194 G HA2 -0.106 3.854 3.960 0.000 0.000 0.219 194 G HA3 -0.106 3.854 3.960 0.000 0.000 0.219 194 G C 0.857 175.714 174.900 -0.071 0.000 1.127 194 G CA 0.244 45.313 45.100 -0.051 0.000 0.766 194 G HN 0.143 nan 8.290 nan 0.000 0.552 195 V N 2.256 122.123 119.914 -0.079 0.000 2.385 195 V HA 0.158 4.278 4.120 0.000 0.000 0.269 195 V C 0.352 176.380 176.094 -0.110 0.000 1.043 195 V CA -0.169 62.075 62.300 -0.094 0.000 0.906 195 V CB 1.309 33.082 31.823 -0.083 0.000 0.995 195 V HN 0.442 nan 8.190 nan 0.000 0.467 196 D N 2.708 123.029 120.400 -0.131 0.000 2.355 196 D HA -0.002 4.638 4.640 0.000 0.000 0.218 196 D C 0.019 176.139 176.300 -0.300 0.000 1.004 196 D CA 0.483 54.373 54.000 -0.184 0.000 0.880 196 D CB -0.019 40.690 40.800 -0.150 0.000 0.911 196 D HN 0.416 nan 8.370 nan 0.000 0.528 197 F N 1.358 121.176 119.950 -0.221 0.000 2.769 197 F HA 0.207 4.734 4.527 0.000 0.000 0.358 197 F C 0.006 175.786 175.800 -0.033 0.000 1.285 197 F CA -1.402 56.530 58.000 -0.113 0.000 1.199 197 F CB 1.159 40.068 39.000 -0.151 0.000 1.558 197 F HN -0.190 nan 8.300 nan 0.000 0.583 198 V N 1.958 121.877 119.914 0.008 0.000 2.843 198 V HA 0.405 4.525 4.120 0.000 0.000 0.305 198 V C 0.274 176.377 176.094 0.015 0.000 1.065 198 V CA -0.257 62.011 62.300 -0.054 0.000 1.116 198 V CB 1.167 32.853 31.823 -0.228 0.000 0.968 198 V HN 0.524 nan 8.190 nan 0.000 0.487 199 I N 0.179 120.759 120.570 0.017 0.000 2.719 199 I HA 0.512 4.682 4.170 0.000 0.000 0.275 199 I C -2.918 173.241 176.117 0.069 0.000 1.228 199 I CA -2.122 59.252 61.300 0.123 0.000 1.035 199 I CB 1.436 39.591 38.000 0.258 0.000 1.286 199 I HN 0.391 nan 8.210 nan 0.000 0.531 200 P HA 0.152 nan 4.420 nan 0.000 0.256 200 P C 0.424 177.780 177.300 0.093 0.000 1.189 200 P CA 0.727 63.830 63.100 0.005 0.000 0.808 200 P CB 0.836 32.520 31.700 -0.026 0.000 0.793 201 G N 3.074 111.937 108.800 0.106 0.000 3.433 201 G HA2 0.261 4.221 3.960 0.000 0.000 0.173 201 G HA3 0.261 4.221 3.960 0.000 0.000 0.173 201 G C -0.466 174.549 174.900 0.192 0.000 1.196 201 G CA -0.090 45.103 45.100 0.154 0.000 1.062 201 G HN 0.381 nan 8.290 nan 0.000 0.699 202 N N -0.742 118.061 118.700 0.172 0.000 3.369 202 N HA 0.537 5.278 4.740 0.000 0.000 0.362 202 N C -0.715 174.845 175.510 0.083 0.000 1.523 202 N CA 0.173 53.324 53.050 0.168 0.000 0.684 202 N CB 1.791 40.415 38.487 0.229 0.000 1.796 202 N HN 0.524 nan 8.380 nan 0.000 0.641 203 D N -2.686 117.761 120.400 0.077 0.000 2.599 203 D HA 0.142 4.782 4.640 0.000 0.000 0.472 203 D C -1.032 175.274 176.300 0.011 0.000 1.161 203 D CA -0.014 53.996 54.000 0.017 0.000 1.048 203 D CB -0.239 40.556 40.800 -0.008 0.000 1.602 203 D HN 0.227 nan 8.370 nan 0.000 0.380 204 D N 0.096 120.530 120.400 0.057 0.000 2.566 204 D HA 0.695 5.335 4.640 0.000 0.000 0.254 204 D C -0.702 175.619 176.300 0.035 0.000 1.090 204 D CA 0.693 54.712 54.000 0.032 0.000 1.034 204 D CB 2.044 42.876 40.800 0.053 0.000 1.434 204 D HN 0.475 nan 8.370 nan 0.000 0.509 205 A N 1.231 124.049 122.820 -0.002 0.000 1.574 205 A HA -0.164 4.156 4.320 0.000 0.000 0.304 205 A C 1.160 178.762 177.584 0.030 0.000 0.927 205 A CA 0.107 52.143 52.037 -0.001 0.000 0.514 205 A CB -1.120 17.875 19.000 -0.009 0.000 1.812 205 A HN 0.473 nan 8.150 nan 0.000 0.245 206 I N 2.020 122.600 120.570 0.016 0.000 2.657 206 I HA -0.154 4.016 4.170 0.000 0.000 0.261 206 I C 2.039 178.182 176.117 0.043 0.000 1.212 206 I CA 1.970 63.284 61.300 0.023 0.000 1.453 206 I CB -1.009 36.995 38.000 0.007 0.000 1.092 206 I HN 0.775 nan 8.210 nan 0.000 0.452 207 R N 1.007 121.539 120.500 0.054 0.000 2.823 207 R HA 0.229 4.570 4.340 0.000 0.000 0.250 207 R C 0.892 177.258 176.300 0.109 0.000 1.332 207 R CA 0.614 56.759 56.100 0.075 0.000 1.259 207 R CB 0.059 30.410 30.300 0.084 0.000 1.225 207 R HN 0.349 nan 8.270 nan 0.000 0.545 208 A N -1.472 121.413 122.820 0.109 0.000 2.604 208 A HA 0.006 4.326 4.320 0.000 0.000 0.157 208 A C 1.054 178.720 177.584 0.138 0.000 1.680 208 A CA 0.250 52.373 52.037 0.144 0.000 1.227 208 A CB 0.033 19.143 19.000 0.184 0.000 1.493 208 A HN 0.180 nan 8.150 nan 0.000 0.453 209 V N -2.795 117.181 119.914 0.104 0.000 2.521 209 V HA 0.074 4.194 4.120 0.000 0.000 0.239 209 V C 1.861 178.021 176.094 0.111 0.000 1.053 209 V CA 2.293 64.654 62.300 0.101 0.000 1.073 209 V CB -1.429 30.429 31.823 0.059 0.000 0.746 209 V HN 0.162 nan 8.190 nan 0.000 0.476 210 T N 1.802 116.398 114.554 0.070 0.000 3.025 210 T HA -0.023 4.327 4.350 0.000 0.000 0.270 210 T C 1.719 176.456 174.700 0.062 0.000 1.126 210 T CA 1.822 63.952 62.100 0.050 0.000 1.105 210 T CB -0.284 68.594 68.868 0.016 0.000 0.884 210 T HN 0.439 nan 8.240 nan 0.000 0.522 211 L N -0.143 121.129 121.223 0.082 0.000 2.027 211 L HA 0.053 4.393 4.340 0.000 0.000 0.206 211 L C 1.989 178.907 176.870 0.080 0.000 1.074 211 L CA 1.648 56.527 54.840 0.065 0.000 0.745 211 L CB -0.423 41.680 42.059 0.073 0.000 0.898 211 L HN 0.317 nan 8.230 nan 0.000 0.433 212 Y N -2.077 118.233 120.300 0.016 0.000 2.497 212 Y HA 0.045 4.595 4.550 0.000 0.000 0.265 212 Y C 1.899 177.837 175.900 0.063 0.000 1.111 212 Y CA -0.273 57.825 58.100 -0.004 0.000 1.288 212 Y CB 0.558 39.016 38.460 -0.003 0.000 1.082 212 Y HN 0.201 nan 8.280 nan 0.000 0.536 213 L N -0.238 121.170 121.223 0.309 0.000 2.622 213 L HA 0.102 4.443 4.340 0.000 0.000 0.233 213 L C 1.831 178.771 176.870 0.116 0.000 1.156 213 L CA 1.405 56.403 54.840 0.264 0.000 0.866 213 L CB -0.324 41.845 42.059 0.184 0.000 0.980 213 L HN 0.247 nan 8.230 nan 0.000 0.448 214 G N -2.928 105.926 108.800 0.091 0.000 3.228 214 G HA2 0.242 4.202 3.960 0.000 0.000 0.245 214 G HA3 0.242 4.202 3.960 0.000 0.000 0.245 214 G C 1.258 176.159 174.900 0.002 0.000 1.051 214 G CA 0.482 45.590 45.100 0.013 0.000 0.809 214 G HN 0.348 nan 8.290 nan 0.000 0.531 215 A N 0.181 123.027 122.820 0.044 0.000 2.044 215 A HA 0.373 4.693 4.320 0.000 0.000 0.213 215 A C 1.997 179.591 177.584 0.016 0.000 1.169 215 A CA 0.975 52.988 52.037 -0.041 0.000 0.724 215 A CB 0.095 18.913 19.000 -0.304 0.000 0.840 215 A HN 0.212 nan 8.150 nan 0.000 0.463 216 V N -0.590 119.369 119.914 0.074 0.000 3.608 216 V HA 0.176 4.296 4.120 0.000 0.000 0.269 216 V C 1.608 177.686 176.094 -0.027 0.000 1.245 216 V CA 0.886 63.143 62.300 -0.073 0.000 1.138 216 V CB -0.302 31.320 31.823 -0.336 0.000 0.841 216 V HN 0.488 nan 8.190 nan 0.000 0.451 217 A N 0.052 122.863 122.820 -0.015 0.000 3.197 217 A HA 0.756 5.076 4.320 0.000 0.000 0.263 217 A C 1.041 178.591 177.584 -0.057 0.000 1.524 217 A CA 0.742 52.746 52.037 -0.055 0.000 1.176 217 A CB -0.403 18.545 19.000 -0.087 0.000 1.096 217 A HN 0.603 nan 8.150 nan 0.000 0.655 218 A N -1.017 121.768 122.820 -0.058 0.000 2.584 218 A HA 0.157 4.477 4.320 0.000 0.000 0.164 218 A C 1.394 178.941 177.584 -0.063 0.000 1.688 218 A CA 0.992 52.995 52.037 -0.058 0.000 1.136 218 A CB -0.466 18.500 19.000 -0.056 0.000 1.290 218 A HN 0.888 nan 8.150 nan 0.000 0.420 219 T N -3.174 111.334 114.554 -0.077 0.000 2.971 219 T HA 0.234 4.584 4.350 0.000 0.000 0.252 219 T C 1.467 176.107 174.700 -0.099 0.000 1.022 219 T CA 1.094 63.140 62.100 -0.091 0.000 0.980 219 T CB 0.150 68.950 68.868 -0.114 0.000 1.044 219 T HN 0.073 nan 8.240 nan 0.000 0.501 220 V N 2.573 122.431 119.914 -0.093 0.000 2.446 220 V HA 0.020 4.140 4.120 0.000 0.000 0.244 220 V C 2.884 178.941 176.094 -0.061 0.000 1.039 220 V CA 1.680 63.932 62.300 -0.081 0.000 1.045 220 V CB -0.457 31.337 31.823 -0.049 0.000 0.681 220 V HN 0.553 nan 8.190 nan 0.000 0.459 221 R N 0.192 120.657 120.500 -0.058 0.000 2.048 221 R HA 0.093 4.433 4.340 0.000 0.000 0.221 221 R C 1.737 178.009 176.300 -0.047 0.000 1.174 221 R CA 0.761 56.830 56.100 -0.052 0.000 0.971 221 R CB -0.574 29.693 30.300 -0.055 0.000 0.863 221 R HN 0.247 nan 8.270 nan 0.000 0.439 222 E N 1.124 121.296 120.200 -0.047 0.000 2.505 222 E HA 0.001 4.351 4.350 0.000 0.000 0.197 222 E C 1.420 177.995 176.600 -0.042 0.000 1.111 222 E CA 0.582 56.958 56.400 -0.041 0.000 0.887 222 E CB 0.638 30.314 29.700 -0.040 0.000 0.913 222 E HN 0.617 nan 8.360 nan 0.000 0.517 223 G N 1.954 110.725 108.800 -0.048 0.000 2.473 223 G HA2 -0.241 3.719 3.960 0.000 0.000 0.212 223 G HA3 -0.241 3.719 3.960 0.000 0.000 0.212 223 G C 1.526 176.402 174.900 -0.039 0.000 1.211 223 G CA 0.202 45.273 45.100 -0.049 0.000 0.813 223 G HN 0.267 nan 8.290 nan 0.000 0.541 224 R N 0.613 121.091 120.500 -0.037 0.000 2.303 224 R HA 0.036 4.376 4.340 0.000 0.000 0.225 224 R C 0.678 176.964 176.300 -0.024 0.000 1.114 224 R CA 1.067 57.150 56.100 -0.028 0.000 1.007 224 R CB -0.826 29.459 30.300 -0.026 0.000 0.861 224 R HN 0.192 nan 8.270 nan 0.000 0.471 225 S N 0.000 115.684 115.700 -0.026 0.000 2.498 225 S HA 0.000 4.470 4.470 0.000 0.000 0.327 225 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 225 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517