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 1mf8_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 V N 1.444 121.378 119.914 0.032 0.000 2.881 2 V HA 0.471 4.591 4.120 -0.000 0.000 0.316 2 V C -0.409 175.712 176.094 0.046 0.000 1.070 2 V CA -0.934 61.389 62.300 0.038 0.000 0.976 2 V CB 1.911 33.753 31.823 0.031 0.000 1.038 2 V HN 0.670 nan 8.190 nan 0.000 0.446 3 N N 3.817 122.549 118.700 0.053 0.000 2.406 3 N HA 0.304 5.044 4.740 -0.000 0.000 0.251 3 N C -2.350 173.181 175.510 0.034 0.000 1.069 3 N CA -1.160 51.921 53.050 0.053 0.000 0.947 3 N CB 0.864 39.395 38.487 0.073 0.000 1.111 3 N HN 0.492 nan 8.380 nan 0.000 0.497 4 P HA 0.028 nan 4.420 nan 0.000 0.266 4 P C -0.676 176.654 177.300 0.049 0.000 1.195 4 P CA 0.034 63.163 63.100 0.048 0.000 0.768 4 P CB 0.625 32.362 31.700 0.061 0.000 0.838 5 T N 2.531 117.126 114.554 0.069 0.000 2.893 5 T HA 0.328 4.677 4.350 -0.000 0.000 0.324 5 T C 0.444 175.238 174.700 0.157 0.000 1.082 5 T CA -0.426 61.725 62.100 0.085 0.000 0.983 5 T CB 0.595 69.497 68.868 0.057 0.000 1.005 5 T HN 0.084 nan 8.240 nan 0.000 0.475 6 V N 3.717 123.753 119.914 0.204 0.000 3.369 6 V HA 0.800 4.920 4.120 -0.000 0.000 0.309 6 V C -0.252 176.048 176.094 0.343 0.000 1.069 6 V CA -0.720 61.731 62.300 0.252 0.000 1.042 6 V CB 1.052 33.022 31.823 0.246 0.000 1.192 6 V HN 0.864 nan 8.190 nan 0.000 0.447 7 F N -0.888 119.202 119.950 0.233 0.000 2.668 7 F HA 0.815 5.342 4.527 0.000 0.000 0.309 7 F C -1.973 174.138 175.800 0.519 0.000 1.117 7 F CA -1.409 56.710 58.000 0.199 0.000 0.951 7 F CB 1.570 40.641 39.000 0.119 0.000 1.323 7 F HN 0.189 nan 8.300 nan 0.000 0.451 8 F N 1.442 121.613 119.950 0.368 0.000 2.557 8 F HA 0.346 4.873 4.527 -0.000 0.000 0.316 8 F C -0.767 175.239 175.800 0.343 0.000 1.141 8 F CA -1.515 56.650 58.000 0.275 0.000 0.922 8 F CB 1.935 41.174 39.000 0.399 0.000 1.194 8 F HN 0.518 nan 8.300 nan 0.000 0.443 9 D N 4.798 125.489 120.400 0.483 0.000 2.467 9 D HA 0.248 4.887 4.640 -0.000 0.000 0.220 9 D C 0.249 176.695 176.300 0.243 0.000 1.103 9 D CA -0.054 54.153 54.000 0.346 0.000 0.886 9 D CB 1.251 42.241 40.800 0.317 0.000 1.025 9 D HN 0.122 nan 8.370 nan 0.000 0.514 10 I N 1.526 122.233 120.570 0.228 0.000 2.638 10 I HA 0.315 4.485 4.170 -0.000 0.000 0.286 10 I C 0.731 176.912 176.117 0.107 0.000 1.088 10 I CA -0.498 60.904 61.300 0.170 0.000 1.397 10 I CB 0.815 38.898 38.000 0.138 0.000 1.414 10 I HN 0.227 nan 8.210 nan 0.000 0.566 11 A N 5.923 128.789 122.820 0.076 0.000 2.398 11 A HA 0.627 4.947 4.320 -0.000 0.000 0.301 11 A C -0.926 176.645 177.584 -0.021 0.000 1.041 11 A CA -0.489 51.569 52.037 0.034 0.000 0.711 11 A CB 1.524 20.548 19.000 0.039 0.000 1.240 11 A HN 0.363 nan 8.150 nan 0.000 0.420 12 V N 3.184 123.055 119.914 -0.071 0.000 2.270 12 V HA 0.369 4.488 4.120 -0.000 0.000 0.263 12 V C -0.078 175.923 176.094 -0.154 0.000 1.066 12 V CA 0.217 62.397 62.300 -0.201 0.000 0.857 12 V CB -0.096 31.521 31.823 -0.344 0.000 1.099 12 V HN 1.028 nan 8.190 nan 0.000 0.476 13 D N 3.822 124.151 120.400 -0.118 0.000 3.059 13 D HA -0.161 4.479 4.640 -0.000 0.000 0.208 13 D C 1.252 177.528 176.300 -0.039 0.000 1.079 13 D CA 2.089 56.043 54.000 -0.076 0.000 0.986 13 D CB -1.272 39.480 40.800 -0.080 0.000 1.090 13 D HN 1.050 nan 8.370 nan 0.000 0.428 14 G N -0.919 107.864 108.800 -0.028 0.000 2.491 14 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.203 14 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.203 14 G C -0.129 174.771 174.900 -0.000 0.000 1.052 14 G CA -0.022 45.074 45.100 -0.008 0.000 0.675 14 G HN 0.261 nan 8.290 nan 0.000 0.504 15 E N 3.428 123.623 120.200 -0.007 0.000 2.415 15 E HA 0.241 4.591 4.350 -0.000 0.000 0.260 15 E C -2.105 174.503 176.600 0.014 0.000 1.016 15 E CA -0.895 55.508 56.400 0.005 0.000 0.924 15 E CB 1.015 30.717 29.700 0.003 0.000 0.961 15 E HN 0.385 nan 8.360 nan 0.000 0.459 16 P HA -0.021 nan 4.420 nan 0.000 0.267 16 P C 0.266 177.594 177.300 0.046 0.000 1.205 16 P CA -0.023 63.102 63.100 0.042 0.000 0.765 16 P CB 0.990 32.717 31.700 0.044 0.000 0.828 17 L N 2.889 124.147 121.223 0.058 0.000 2.388 17 L HA 0.451 4.791 4.340 -0.000 0.000 0.209 17 L C 1.076 177.984 176.870 0.063 0.000 1.061 17 L CA 1.612 56.492 54.840 0.067 0.000 0.834 17 L CB -0.187 41.921 42.059 0.082 0.000 1.029 17 L HN 0.782 nan 8.230 nan 0.000 0.473 18 G N -0.978 107.865 108.800 0.072 0.000 2.359 18 G HA2 0.170 4.129 3.960 -0.000 0.000 0.293 18 G HA3 0.170 4.129 3.960 -0.000 0.000 0.293 18 G C -1.599 173.359 174.900 0.097 0.000 1.300 18 G CA -0.774 44.365 45.100 0.065 0.000 0.888 18 G HN 0.081 nan 8.290 nan 0.000 0.541 19 R N -0.757 119.791 120.500 0.080 0.000 2.664 19 R HA 0.749 5.089 4.340 -0.000 0.000 0.286 19 R C -1.174 175.159 176.300 0.056 0.000 0.967 19 R CA -0.627 55.549 56.100 0.126 0.000 0.933 19 R CB 1.953 32.312 30.300 0.099 0.000 1.146 19 R HN 0.501 nan 8.270 nan 0.000 0.468 20 V N 3.694 123.646 119.914 0.065 0.000 2.443 20 V HA 0.296 4.416 4.120 -0.000 0.000 0.293 20 V C -0.229 175.598 176.094 -0.445 0.000 1.021 20 V CA -0.754 61.419 62.300 -0.211 0.000 0.848 20 V CB 1.343 33.023 31.823 -0.238 0.000 0.998 20 V HN 0.973 nan 8.190 nan 0.000 0.424 21 S N 4.256 119.679 115.700 -0.463 0.000 2.687 21 S HA 0.888 5.358 4.470 -0.000 0.000 0.283 21 S C -0.964 173.178 174.600 -0.763 0.000 1.170 21 S CA -0.530 57.441 58.200 -0.382 0.000 1.008 21 S CB 1.512 64.645 63.200 -0.111 0.000 1.026 21 S HN 0.356 nan 8.310 nan 0.000 0.541 22 F N -0.330 119.528 119.950 -0.153 0.000 2.581 22 F HA 0.459 4.986 4.527 0.000 0.000 0.311 22 F C -0.077 175.582 175.800 -0.235 0.000 1.113 22 F CA -0.807 57.046 58.000 -0.245 0.000 0.935 22 F CB 1.997 40.779 39.000 -0.364 0.000 1.232 22 F HN 0.755 nan 8.300 nan 0.000 0.445 23 E N 3.825 123.937 120.200 -0.146 0.000 2.115 23 E HA 0.478 4.827 4.350 -0.000 0.000 0.282 23 E C -1.407 174.869 176.600 -0.540 0.000 0.987 23 E CA -0.415 55.834 56.400 -0.252 0.000 0.797 23 E CB 0.774 30.335 29.700 -0.231 0.000 1.086 23 E HN 0.612 nan 8.360 nan 0.000 0.397 24 L N 5.091 126.116 121.223 -0.330 0.000 2.305 24 L HA 0.290 4.630 4.340 -0.000 0.000 0.281 24 L C -0.488 176.219 176.870 -0.272 0.000 1.085 24 L CA -0.792 53.859 54.840 -0.315 0.000 0.813 24 L CB 0.476 42.531 42.059 -0.007 0.000 1.157 24 L HN 0.648 nan 8.230 nan 0.000 0.436 25 F N 2.249 122.242 119.950 0.072 0.000 2.567 25 F HA 0.246 4.773 4.527 -0.000 0.000 0.352 25 F C 1.138 176.985 175.800 0.077 0.000 1.229 25 F CA -0.537 57.496 58.000 0.056 0.000 1.228 25 F CB 0.149 39.166 39.000 0.028 0.000 1.568 25 F HN 0.546 nan 8.300 nan 0.000 0.634 26 A N 1.292 124.228 122.820 0.194 0.000 2.123 26 A HA -0.090 4.230 4.320 -0.000 0.000 0.214 26 A C 2.119 179.773 177.584 0.117 0.000 1.152 26 A CA 0.950 53.067 52.037 0.134 0.000 0.728 26 A CB -0.411 18.644 19.000 0.091 0.000 0.814 26 A HN 0.620 nan 8.150 nan 0.000 0.464 27 D N -0.490 119.992 120.400 0.137 0.000 2.350 27 D HA -0.136 4.504 4.640 -0.000 0.000 0.216 27 D C 1.186 177.529 176.300 0.072 0.000 0.968 27 D CA 0.898 54.954 54.000 0.094 0.000 0.894 27 D CB 0.050 40.909 40.800 0.097 0.000 0.909 27 D HN 0.303 nan 8.370 nan 0.000 0.520 28 K N 0.124 120.583 120.400 0.098 0.000 2.353 28 K HA 0.129 4.449 4.320 -0.000 0.000 0.206 28 K C 0.782 177.420 176.600 0.063 0.000 1.191 28 K CA 0.523 56.844 56.287 0.058 0.000 0.897 28 K CB 1.323 33.843 32.500 0.034 0.000 1.283 28 K HN 0.135 nan 8.250 nan 0.000 0.477 29 V N 1.570 121.550 119.914 0.111 0.000 2.313 29 V HA 0.265 4.384 4.120 -0.000 0.000 0.262 29 V C -2.101 174.053 176.094 0.101 0.000 1.011 29 V CA -1.504 60.852 62.300 0.093 0.000 0.858 29 V CB 1.248 33.142 31.823 0.120 0.000 1.104 29 V HN -0.082 nan 8.190 nan 0.000 0.456 30 P HA -0.174 nan 4.420 nan 0.000 0.216 30 P C 1.506 178.834 177.300 0.048 0.000 1.153 30 P CA 1.453 64.588 63.100 0.059 0.000 0.848 30 P CB 0.727 32.449 31.700 0.036 0.000 0.787 31 K N -0.254 120.162 120.400 0.027 0.000 1.985 31 K HA -0.099 4.221 4.320 -0.000 0.000 0.210 31 K C 2.181 178.827 176.600 0.076 0.000 1.047 31 K CA 2.356 58.642 56.287 -0.002 0.000 0.932 31 K CB -0.747 31.695 32.500 -0.097 0.000 0.716 31 K HN -0.010 nan 8.250 nan 0.000 0.439 32 T N 1.006 115.647 114.554 0.144 0.000 2.665 32 T HA -0.231 4.118 4.350 -0.000 0.000 0.268 32 T C 1.882 176.508 174.700 -0.124 0.000 1.035 32 T CA 1.507 63.677 62.100 0.116 0.000 1.151 32 T CB -0.530 68.328 68.868 -0.018 0.000 0.862 32 T HN 0.435 nan 8.240 nan 0.000 0.438 33 A N 1.573 124.370 122.820 -0.037 0.000 1.873 33 A HA -0.207 4.112 4.320 -0.000 0.000 0.218 33 A C 2.254 179.879 177.584 0.068 0.000 1.193 33 A CA 2.184 54.249 52.037 0.046 0.000 0.629 33 A CB -0.780 18.291 19.000 0.119 0.000 0.826 33 A HN 0.463 nan 8.150 nan 0.000 0.447 34 E N 0.576 120.809 120.200 0.055 0.000 2.033 34 E HA -0.253 4.097 4.350 -0.000 0.000 0.199 34 E C 1.825 178.409 176.600 -0.026 0.000 1.011 34 E CA 1.937 58.358 56.400 0.035 0.000 0.815 34 E CB -0.634 29.107 29.700 0.068 0.000 0.755 34 E HN 0.627 nan 8.360 nan 0.000 0.451 35 N N -0.945 117.721 118.700 -0.056 0.000 2.069 35 N HA -0.238 4.502 4.740 -0.000 0.000 0.196 35 N C 1.741 177.212 175.510 -0.064 0.000 1.024 35 N CA 1.926 54.859 53.050 -0.195 0.000 0.869 35 N CB -0.641 37.754 38.487 -0.153 0.000 1.035 35 N HN 0.277 nan 8.380 nan 0.000 0.434 36 F N 0.910 120.793 119.950 -0.110 0.000 2.186 36 F HA 0.070 4.597 4.527 -0.000 0.000 0.299 36 F C 2.566 178.383 175.800 0.029 0.000 1.090 36 F CA 1.030 59.051 58.000 0.036 0.000 1.307 36 F CB -0.287 38.748 39.000 0.059 0.000 1.019 36 F HN 0.014 nan 8.300 nan 0.000 0.489 37 R N 0.343 120.917 120.500 0.123 0.000 2.070 37 R HA -0.173 4.167 4.340 -0.000 0.000 0.232 37 R C 2.386 178.608 176.300 -0.131 0.000 1.138 37 R CA 1.522 57.638 56.100 0.027 0.000 0.936 37 R CB -0.820 29.506 30.300 0.044 0.000 0.839 37 R HN 0.320 nan 8.270 nan 0.000 0.429 38 A N 0.948 123.660 122.820 -0.181 0.000 2.024 38 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 38 A C 2.105 179.447 177.584 -0.404 0.000 1.164 38 A CA 1.401 53.272 52.037 -0.276 0.000 0.643 38 A CB -0.454 18.362 19.000 -0.306 0.000 0.806 38 A HN 0.398 nan 8.150 nan 0.000 0.451 39 L N -1.275 119.651 121.223 -0.496 0.000 2.446 39 L HA 0.052 4.392 4.340 -0.000 0.000 0.219 39 L C 2.315 178.730 176.870 -0.757 0.000 1.116 39 L CA 0.822 55.190 54.840 -0.787 0.000 0.844 39 L CB -0.219 41.134 42.059 -1.177 0.000 0.970 39 L HN 0.169 nan 8.230 nan 0.000 0.457 40 S N -0.228 115.200 115.700 -0.452 0.000 2.406 40 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 40 S C 2.165 176.629 174.600 -0.228 0.000 1.030 40 S CA 1.508 59.574 58.200 -0.224 0.000 0.958 40 S CB -0.176 62.948 63.200 -0.127 0.000 0.811 40 S HN 0.621 nan 8.310 nan 0.000 0.489 41 T N -1.049 113.368 114.554 -0.227 0.000 2.851 41 T HA 0.278 4.628 4.350 -0.000 0.000 0.262 41 T C 1.819 176.385 174.700 -0.224 0.000 1.043 41 T CA 1.304 63.294 62.100 -0.184 0.000 1.140 41 T CB -0.635 68.143 68.868 -0.151 0.000 0.872 41 T HN 0.594 nan 8.240 nan 0.000 0.446 42 G N 2.012 110.620 108.800 -0.320 0.000 2.194 42 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.236 42 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.236 42 G C 0.739 175.422 174.900 -0.361 0.000 0.987 42 G CA 0.730 45.613 45.100 -0.361 0.000 0.635 42 G HN 0.806 nan 8.290 nan 0.000 0.520 43 E N 0.219 120.240 120.200 -0.298 0.000 2.444 43 E HA -0.168 4.182 4.350 -0.000 0.000 0.204 43 E C 1.527 177.934 176.600 -0.321 0.000 1.049 43 E CA 1.286 57.532 56.400 -0.256 0.000 0.872 43 E CB -0.095 29.487 29.700 -0.197 0.000 0.791 43 E HN 0.330 nan 8.360 nan 0.000 0.548 44 K N -0.553 119.547 120.400 -0.500 0.000 2.373 44 K HA 0.161 4.481 4.320 -0.000 0.000 0.202 44 K C 1.088 177.284 176.600 -0.673 0.000 1.025 44 K CA 0.539 56.462 56.287 -0.606 0.000 1.115 44 K CB 1.168 33.162 32.500 -0.844 0.000 0.858 44 K HN 0.361 nan 8.250 nan 0.000 0.525 45 G N 1.645 110.136 108.800 -0.514 0.000 2.279 45 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.223 45 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.223 45 G C -0.061 174.691 174.900 -0.246 0.000 1.015 45 G CA 0.129 45.046 45.100 -0.304 0.000 0.621 45 G HN 0.274 nan 8.290 nan 0.000 0.506 46 F N -0.036 119.743 119.950 -0.286 0.000 2.556 46 F HA 0.882 5.409 4.527 -0.000 0.000 0.314 46 F C 0.285 175.623 175.800 -0.769 0.000 1.106 46 F CA -1.032 56.695 58.000 -0.454 0.000 0.911 46 F CB 1.598 40.401 39.000 -0.329 0.000 1.190 46 F HN 0.755 nan 8.300 nan 0.000 0.448 47 G N 1.289 109.623 108.800 -0.777 0.000 2.619 47 G HA2 0.297 4.256 3.960 -0.000 0.000 0.305 47 G HA3 0.297 4.256 3.960 -0.000 0.000 0.305 47 G C -1.005 173.488 174.900 -0.679 0.000 1.330 47 G CA -0.758 43.796 45.100 -0.910 0.000 0.789 47 G HN 0.491 nan 8.290 nan 0.000 0.487 48 Y N 0.360 120.447 120.300 -0.356 0.000 2.256 48 Y HA 0.012 4.563 4.550 0.000 0.000 0.288 48 Y C 2.032 177.802 175.900 -0.216 0.000 1.155 48 Y CA 0.897 58.859 58.100 -0.230 0.000 1.203 48 Y CB -0.187 38.048 38.460 -0.373 0.000 0.980 48 Y HN 0.358 nan 8.280 nan 0.000 0.530 49 K N 0.423 120.766 120.400 -0.095 0.000 2.504 49 K HA 0.045 4.365 4.320 -0.000 0.000 0.278 49 K C 1.243 177.832 176.600 -0.018 0.000 1.025 49 K CA 1.115 57.356 56.287 -0.077 0.000 1.093 49 K CB -0.309 32.136 32.500 -0.092 0.000 0.873 49 K HN 0.585 nan 8.250 nan 0.000 0.483 50 G N 2.326 111.129 108.800 0.006 0.000 2.253 50 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.251 50 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.251 50 G C 0.104 175.050 174.900 0.077 0.000 0.998 50 G CA 0.406 45.527 45.100 0.035 0.000 0.621 50 G HN 0.885 nan 8.290 nan 0.000 0.524 51 S N -0.102 115.668 115.700 0.118 0.000 2.608 51 S HA 0.653 5.123 4.470 -0.000 0.000 0.261 51 S C 0.848 175.522 174.600 0.125 0.000 1.314 51 S CA 0.171 58.487 58.200 0.193 0.000 0.992 51 S CB 1.549 64.894 63.200 0.241 0.000 0.935 51 S HN 1.840 nan 8.310 nan 0.000 0.564 52 C N -0.970 118.418 119.300 0.147 0.000 2.822 52 C HA 0.856 5.316 4.460 -0.000 0.000 0.341 52 C C -0.837 174.169 174.990 0.027 0.000 1.301 52 C CA -1.300 57.810 59.018 0.154 0.000 1.706 52 C CB -0.220 27.620 27.740 0.168 0.000 2.178 52 C HN 0.712 nan 8.230 nan 0.000 0.481 53 F N 1.999 121.983 119.950 0.058 0.000 2.303 53 F HA 0.357 4.884 4.527 0.001 0.000 0.368 53 F C 1.954 177.726 175.800 -0.048 0.000 1.105 53 F CA -0.392 57.581 58.000 -0.045 0.000 1.153 53 F CB 0.165 39.152 39.000 -0.021 0.000 1.362 53 F HN 0.773 nan 8.300 nan 0.000 0.511 54 H N 1.576 120.695 119.070 0.082 0.000 2.470 54 H HA 0.091 4.647 4.556 0.000 0.000 0.289 54 H C 0.495 175.872 175.328 0.082 0.000 1.033 54 H CA 0.361 56.453 56.048 0.074 0.000 1.331 54 H CB 0.344 30.127 29.762 0.033 0.000 1.414 54 H HN 0.436 nan 8.280 nan 0.000 0.545 55 R N 0.829 121.111 120.500 -0.364 0.000 2.468 55 R HA 0.477 4.817 4.340 -0.000 0.000 0.302 55 R C -1.619 174.641 176.300 -0.067 0.000 1.041 55 R CA -0.357 55.665 56.100 -0.131 0.000 0.899 55 R CB 0.853 31.084 30.300 -0.116 0.000 1.167 55 R HN 0.114 nan 8.270 nan 0.000 0.483 56 I N 6.751 127.341 120.570 0.033 0.000 2.420 56 I HA 0.337 4.507 4.170 -0.000 0.000 0.282 56 I C -0.528 175.636 176.117 0.078 0.000 1.019 56 I CA -0.648 60.687 61.300 0.058 0.000 1.130 56 I CB 1.796 39.851 38.000 0.091 0.000 1.262 56 I HN 0.547 nan 8.210 nan 0.000 0.454 57 I N 8.442 129.068 120.570 0.093 0.000 2.359 57 I HA 0.311 4.481 4.170 -0.000 0.000 0.284 57 I C -2.298 173.922 176.117 0.172 0.000 1.018 57 I CA -2.027 59.372 61.300 0.165 0.000 1.173 57 I CB 1.330 39.522 38.000 0.321 0.000 1.326 57 I HN 0.181 nan 8.210 nan 0.000 0.462 58 P HA -0.019 nan 4.420 nan 0.000 0.261 58 P C 0.940 178.316 177.300 0.127 0.000 1.173 58 P CA 0.877 64.033 63.100 0.094 0.000 0.760 58 P CB 0.517 32.248 31.700 0.052 0.000 0.783 59 G N 1.566 110.442 108.800 0.127 0.000 2.179 59 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 59 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 59 G C 0.284 175.339 174.900 0.259 0.000 0.977 59 G CA 0.233 45.421 45.100 0.146 0.000 0.641 59 G HN 0.513 nan 8.290 nan 0.000 0.533 60 F N 0.447 120.442 119.950 0.075 0.000 2.199 60 F HA 0.745 5.272 4.527 -0.000 0.000 0.244 60 F C 0.596 176.447 175.800 0.084 0.000 1.027 60 F CA 1.496 59.553 58.000 0.096 0.000 1.207 60 F CB 0.182 39.229 39.000 0.079 0.000 1.500 60 F HN 0.528 nan 8.300 nan 0.000 0.622 61 M N -0.679 118.834 119.600 -0.144 0.000 3.069 61 M HA 0.428 4.908 4.480 -0.000 0.000 0.274 61 M C -1.978 174.262 176.300 -0.100 0.000 1.146 61 M CA -1.114 54.073 55.300 -0.188 0.000 0.807 61 M CB 1.590 33.957 32.600 -0.389 0.000 1.621 61 M HN -0.069 nan 8.290 nan 0.000 0.521 62 C N 1.585 120.911 119.300 0.044 0.000 2.271 62 C HA 0.695 5.155 4.460 -0.000 0.000 0.323 62 C C -0.487 174.622 174.990 0.199 0.000 1.245 62 C CA -0.321 58.781 59.018 0.139 0.000 1.548 62 C CB 0.617 28.449 27.740 0.153 0.000 2.214 62 C HN 0.810 nan 8.230 nan 0.000 0.477 63 Q N 2.059 121.867 119.800 0.012 0.000 2.278 63 Q HA 0.618 4.958 4.340 -0.000 0.000 0.257 63 Q C 0.109 175.780 176.000 -0.548 0.000 0.928 63 Q CA 0.047 55.716 55.803 -0.223 0.000 0.932 63 Q CB 1.305 29.881 28.738 -0.269 0.000 1.221 63 Q HN 0.976 nan 8.270 nan 0.000 0.434 64 G N 0.441 108.638 108.800 -1.005 0.000 2.921 64 G HA2 0.611 4.571 3.960 -0.000 0.000 0.291 64 G HA3 0.611 4.571 3.960 -0.000 0.000 0.291 64 G C 0.090 174.421 174.900 -0.948 0.000 1.370 64 G CA -0.244 44.124 45.100 -1.221 0.000 0.847 64 G HN 0.939 nan 8.290 nan 0.000 0.532 65 G N -0.850 107.708 108.800 -0.403 0.000 2.179 65 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.220 65 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.220 65 G C -0.026 174.973 174.900 0.165 0.000 0.990 65 G CA 0.516 45.721 45.100 0.173 0.000 0.646 65 G HN 0.859 nan 8.290 nan 0.000 0.517 66 D N 0.874 121.283 120.400 0.015 0.000 2.468 66 D HA 0.477 5.117 4.640 -0.000 0.000 0.218 66 D C 1.365 177.534 176.300 -0.219 0.000 1.155 66 D CA -0.961 52.927 54.000 -0.187 0.000 0.924 66 D CB -0.548 40.088 40.800 -0.273 0.000 1.029 66 D HN 0.301 nan 8.370 nan 0.000 0.515 67 F N 1.229 121.109 119.950 -0.116 0.000 2.765 67 F HA 0.176 4.703 4.527 -0.001 0.000 0.302 67 F C 1.654 177.245 175.800 -0.349 0.000 1.111 67 F CA 0.188 58.094 58.000 -0.156 0.000 1.359 67 F CB -0.477 38.541 39.000 0.029 0.000 1.097 67 F HN 0.175 nan 8.300 nan 0.000 0.577 68 T N -1.993 112.244 114.554 -0.527 0.000 3.053 68 T HA 0.189 4.539 4.350 -0.000 0.000 0.236 68 T C 1.881 176.329 174.700 -0.421 0.000 0.996 68 T CA 0.073 61.960 62.100 -0.356 0.000 1.185 68 T CB -0.082 68.582 68.868 -0.340 0.000 0.892 68 T HN 0.131 nan 8.240 nan 0.000 0.432 69 R N 0.394 120.635 120.500 -0.431 0.000 2.237 69 R HA 0.191 4.531 4.340 -0.000 0.000 0.195 69 R C 0.303 176.489 176.300 -0.191 0.000 0.956 69 R CA 0.508 56.456 56.100 -0.254 0.000 1.029 69 R CB -0.520 29.669 30.300 -0.185 0.000 0.972 69 R HN 0.651 nan 8.270 nan 0.000 0.493 70 H N 0.336 119.347 119.070 -0.098 0.000 2.899 70 H HA -0.139 4.417 4.556 -0.000 0.000 0.282 70 H C 0.001 175.258 175.328 -0.118 0.000 1.198 70 H CA 1.324 57.330 56.048 -0.070 0.000 1.140 70 H CB -1.832 27.924 29.762 -0.010 0.000 1.317 70 H HN 0.484 nan 8.280 nan 0.000 0.375 71 N N -2.069 116.505 118.700 -0.209 0.000 1.986 71 N HA 0.265 5.005 4.740 -0.000 0.000 0.227 71 N C 1.364 176.562 175.510 -0.520 0.000 1.387 71 N CA 0.832 53.731 53.050 -0.250 0.000 0.810 71 N CB 0.797 39.226 38.487 -0.096 0.000 1.140 71 N HN 0.343 nan 8.380 nan 0.000 0.504 72 G N -0.301 108.064 108.800 -0.725 0.000 2.184 72 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.206 72 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.206 72 G C 0.943 175.699 174.900 -0.240 0.000 0.995 72 G CA 0.661 45.407 45.100 -0.590 0.000 0.651 72 G HN 0.685 nan 8.290 nan 0.000 0.511 73 T N -1.795 112.631 114.554 -0.214 0.000 3.051 73 T HA 0.534 4.884 4.350 -0.000 0.000 0.255 73 T C 1.529 176.138 174.700 -0.151 0.000 1.085 73 T CA 1.460 63.477 62.100 -0.138 0.000 1.109 73 T CB 0.771 69.574 68.868 -0.108 0.000 0.921 73 T HN 1.312 nan 8.240 nan 0.000 0.488 74 G N -0.107 108.565 108.800 -0.213 0.000 3.008 74 G HA2 0.629 4.589 3.960 -0.000 0.000 0.181 74 G HA3 0.629 4.589 3.960 -0.000 0.000 0.181 74 G C 0.154 174.866 174.900 -0.312 0.000 1.309 74 G CA -0.508 44.444 45.100 -0.247 0.000 1.009 74 G HN 1.135 nan 8.290 nan 0.000 0.584 75 G N -1.136 107.378 108.800 -0.477 0.000 2.650 75 G HA2 0.439 4.399 3.960 -0.000 0.000 0.686 75 G HA3 0.439 4.399 3.960 -0.000 0.000 0.686 75 G C -0.689 173.945 174.900 -0.444 0.000 1.205 75 G CA 0.033 44.710 45.100 -0.704 0.000 0.781 75 G HN 1.296 nan 8.290 nan 0.000 0.648 76 K N -0.938 119.207 120.400 -0.425 0.000 2.551 76 K HA 0.815 5.135 4.320 -0.000 0.000 0.269 76 K C 0.173 176.813 176.600 0.068 0.000 0.949 76 K CA -0.418 55.785 56.287 -0.140 0.000 0.849 76 K CB 1.670 34.030 32.500 -0.233 0.000 1.411 76 K HN 1.381 nan 8.250 nan 0.000 0.432 77 S N 0.765 116.541 115.700 0.127 0.000 2.669 77 S HA 0.245 4.714 4.470 -0.000 0.000 0.270 77 S C 1.601 176.216 174.600 0.024 0.000 1.225 77 S CA -0.799 57.465 58.200 0.106 0.000 0.991 77 S CB 0.231 63.541 63.200 0.183 0.000 0.987 77 S HN 0.783 nan 8.310 nan 0.000 0.552 78 I N -2.258 118.149 120.570 -0.271 0.000 2.614 78 I HA -0.069 4.101 4.170 -0.000 0.000 0.258 78 I C 0.872 176.839 176.117 -0.250 0.000 1.189 78 I CA 1.113 62.262 61.300 -0.252 0.000 1.462 78 I CB -0.674 36.958 38.000 -0.614 0.000 1.092 78 I HN 0.585 nan 8.210 nan 0.000 0.442 79 Y N 2.641 122.915 120.300 -0.044 0.000 2.466 79 Y HA 0.576 5.126 4.550 -0.001 0.000 0.272 79 Y C 1.362 177.271 175.900 0.015 0.000 1.169 79 Y CA -0.180 57.885 58.100 -0.058 0.000 1.285 79 Y CB -0.608 37.745 38.460 -0.178 0.000 1.078 79 Y HN 0.402 nan 8.280 nan 0.000 0.523 80 G N -0.137 108.745 108.800 0.136 0.000 2.353 80 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.615 80 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.615 80 G C 0.350 175.303 174.900 0.089 0.000 1.280 80 G CA -0.398 44.760 45.100 0.097 0.000 1.000 80 G HN 0.141 nan 8.290 nan 0.000 0.516 81 E N 0.372 120.599 120.200 0.046 0.000 2.217 81 E HA -0.233 4.117 4.350 -0.000 0.000 0.219 81 E C 1.150 177.798 176.600 0.080 0.000 1.070 81 E CA 2.217 58.632 56.400 0.026 0.000 0.889 81 E CB -0.252 29.459 29.700 0.018 0.000 0.768 81 E HN 0.788 nan 8.360 nan 0.000 0.465 82 K N -1.363 119.131 120.400 0.157 0.000 2.711 82 K HA 0.422 4.742 4.320 -0.000 0.000 0.294 82 K C -1.362 175.455 176.600 0.361 0.000 1.037 82 K CA -0.900 55.531 56.287 0.239 0.000 0.858 82 K CB 0.935 33.492 32.500 0.095 0.000 1.521 82 K HN 0.017 nan 8.250 nan 0.000 0.386 83 F N -1.111 118.892 119.950 0.089 0.000 2.599 83 F HA 0.484 5.010 4.527 -0.001 0.000 0.311 83 F C -0.041 175.773 175.800 0.024 0.000 1.076 83 F CA -1.169 56.867 58.000 0.059 0.000 0.937 83 F CB 0.927 39.978 39.000 0.085 0.000 1.282 83 F HN 0.644 nan 8.300 nan 0.000 0.460 84 E N 0.436 120.662 120.200 0.043 0.000 2.492 84 E HA -0.057 4.293 4.350 -0.000 0.000 0.266 84 E C -1.065 175.423 176.600 -0.187 0.000 1.187 84 E CA 0.053 56.415 56.400 -0.063 0.000 1.036 84 E CB 0.203 29.898 29.700 -0.008 0.000 0.994 84 E HN 0.612 nan 8.360 nan 0.000 0.468 85 D N 1.483 121.790 120.400 -0.155 0.000 2.365 85 D HA 0.047 4.687 4.640 -0.000 0.000 0.237 85 D C 0.842 176.986 176.300 -0.260 0.000 1.190 85 D CA -0.050 53.814 54.000 -0.227 0.000 0.867 85 D CB 1.089 41.794 40.800 -0.158 0.000 1.050 85 D HN 0.551 nan 8.370 nan 0.000 0.491 86 E N 3.161 123.232 120.200 -0.214 0.000 2.002 86 E HA -0.245 4.105 4.350 -0.000 0.000 0.205 86 E C 0.086 176.527 176.600 -0.264 0.000 1.020 86 E CA 1.545 57.855 56.400 -0.151 0.000 0.856 86 E CB 0.277 29.944 29.700 -0.056 0.000 0.788 86 E HN 0.701 nan 8.360 nan 0.000 0.477 87 N N -3.247 115.218 118.700 -0.392 0.000 3.185 87 N HA 0.156 4.896 4.740 -0.000 0.000 0.238 87 N C -1.433 173.732 175.510 -0.576 0.000 1.451 87 N CA -0.658 52.111 53.050 -0.467 0.000 0.888 87 N CB 0.232 38.612 38.487 -0.180 0.000 1.413 87 N HN -0.039 nan 8.380 nan 0.000 0.511 88 F N 0.366 120.339 119.950 0.038 0.000 2.928 88 F HA 0.533 5.060 4.527 -0.000 0.000 0.337 88 F C 1.089 176.900 175.800 0.018 0.000 1.259 88 F CA -0.857 57.168 58.000 0.042 0.000 1.267 88 F CB -0.421 38.616 39.000 0.062 0.000 0.986 88 F HN 0.497 nan 8.300 nan 0.000 0.507 89 I N -0.334 120.286 120.570 0.085 0.000 2.142 89 I HA -0.212 3.958 4.170 -0.000 0.000 0.240 89 I C 1.075 177.202 176.117 0.017 0.000 1.078 89 I CA 1.163 62.487 61.300 0.040 0.000 1.343 89 I CB 0.008 38.006 38.000 -0.004 0.000 1.046 89 I HN 0.023 nan 8.210 nan 0.000 0.405 90 L N 0.982 122.198 121.223 -0.011 0.000 2.395 90 L HA 0.171 4.511 4.340 -0.000 0.000 0.269 90 L C -0.057 176.777 176.870 -0.060 0.000 1.133 90 L CA 0.271 55.063 54.840 -0.079 0.000 0.812 90 L CB 0.689 42.662 42.059 -0.142 0.000 1.125 90 L HN 0.067 nan 8.230 nan 0.000 0.452 91 K N 0.575 120.922 120.400 -0.088 0.000 2.340 91 K HA 0.421 4.741 4.320 -0.000 0.000 0.244 91 K C -1.264 175.255 176.600 -0.135 0.000 0.973 91 K CA -1.082 55.164 56.287 -0.068 0.000 0.828 91 K CB 1.517 34.037 32.500 0.034 0.000 1.226 91 K HN 0.417 nan 8.250 nan 0.000 0.437 92 H N 0.755 119.818 119.070 -0.012 0.000 3.086 92 H HA -0.000 4.555 4.556 -0.000 0.000 0.265 92 H C 1.035 176.343 175.328 -0.033 0.000 1.092 92 H CA 0.070 56.099 56.048 -0.031 0.000 1.487 92 H CB 0.424 30.144 29.762 -0.071 0.000 1.514 92 H HN 0.696 nan 8.280 nan 0.000 0.497 93 T N 0.337 114.924 114.554 0.056 0.000 3.014 93 T HA 0.403 4.752 4.350 -0.000 0.000 0.250 93 T C 0.960 175.688 174.700 0.047 0.000 1.060 93 T CA 0.396 62.520 62.100 0.040 0.000 1.040 93 T CB 0.271 69.146 68.868 0.011 0.000 0.971 93 T HN 0.748 nan 8.240 nan 0.000 0.497 94 G N 0.943 109.777 108.800 0.056 0.000 2.323 94 G HA2 0.444 4.404 3.960 -0.000 0.000 0.291 94 G HA3 0.444 4.404 3.960 -0.000 0.000 0.291 94 G C -3.181 171.756 174.900 0.062 0.000 1.278 94 G CA -0.919 44.216 45.100 0.058 0.000 0.860 94 G HN 0.052 nan 8.290 nan 0.000 0.504 95 P HA 0.290 nan 4.420 nan 0.000 0.270 95 P C 1.236 178.560 177.300 0.041 0.000 1.216 95 P CA 2.227 65.360 63.100 0.055 0.000 0.788 95 P CB 0.498 32.224 31.700 0.044 0.000 0.883 96 G N 0.376 109.199 108.800 0.038 0.000 2.257 96 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.267 96 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.267 96 G C 0.317 175.221 174.900 0.006 0.000 0.984 96 G CA -0.070 45.043 45.100 0.020 0.000 0.626 96 G HN 0.508 nan 8.290 nan 0.000 0.540 97 I N 1.232 121.805 120.570 0.005 0.000 2.517 97 I HA 0.277 4.447 4.170 -0.000 0.000 0.285 97 I C 0.652 176.664 176.117 -0.175 0.000 1.106 97 I CA -0.526 60.741 61.300 -0.054 0.000 1.402 97 I CB 0.897 38.878 38.000 -0.032 0.000 1.399 97 I HN 0.135 nan 8.210 nan 0.000 0.535 98 L N 7.084 128.093 121.223 -0.357 0.000 2.326 98 L HA 0.409 4.749 4.340 -0.000 0.000 0.278 98 L C 0.036 176.395 176.870 -0.852 0.000 1.092 98 L CA 0.784 55.225 54.840 -0.666 0.000 0.810 98 L CB 1.392 42.818 42.059 -1.056 0.000 1.153 98 L HN 0.631 nan 8.230 nan 0.000 0.439 99 S N 3.964 119.158 115.700 -0.844 0.000 2.625 99 S HA 0.666 5.136 4.470 -0.000 0.000 0.271 99 S C -1.120 173.361 174.600 -0.198 0.000 1.161 99 S CA -0.879 56.997 58.200 -0.541 0.000 0.820 99 S CB 1.127 63.998 63.200 -0.549 0.000 1.137 99 S HN 0.487 nan 8.310 nan 0.000 0.470 100 M N 2.690 122.454 119.600 0.274 0.000 2.233 100 M HA 0.507 4.986 4.480 -0.000 0.000 0.355 100 M C 0.315 176.963 176.300 0.580 0.000 1.191 100 M CA -0.386 55.167 55.300 0.421 0.000 1.101 100 M CB 0.647 33.440 32.600 0.321 0.000 1.592 100 M HN 0.782 nan 8.290 nan 0.000 0.461 101 A N 4.114 127.265 122.820 0.553 0.000 2.279 101 A HA 0.752 5.072 4.320 -0.000 0.000 0.303 101 A C -0.047 177.721 177.584 0.307 0.000 1.108 101 A CA -0.391 51.980 52.037 0.556 0.000 0.830 101 A CB 0.490 19.725 19.000 0.391 0.000 1.106 101 A HN 0.985 nan 8.150 nan 0.000 0.493 102 N N -1.836 116.996 118.700 0.219 0.000 3.364 102 N HA 0.590 5.330 4.740 -0.000 0.000 0.294 102 N C -0.816 174.729 175.510 0.058 0.000 1.562 102 N CA -0.050 53.043 53.050 0.073 0.000 0.862 102 N CB 1.118 39.583 38.487 -0.037 0.000 1.691 102 N HN 0.807 nan 8.380 nan 0.000 0.572 103 A N -1.057 121.773 122.820 0.016 0.000 2.812 103 A HA 0.819 5.139 4.320 -0.000 0.000 0.294 103 A C 0.580 178.166 177.584 0.003 0.000 1.014 103 A CA 0.209 52.258 52.037 0.020 0.000 1.024 103 A CB -1.178 17.831 19.000 0.014 0.000 1.162 103 A HN 1.664 nan 8.150 nan 0.000 0.511 104 G N 0.299 109.089 108.800 -0.017 0.000 2.353 104 G HA2 0.146 4.106 3.960 -0.000 0.000 0.615 104 G HA3 0.146 4.106 3.960 -0.000 0.000 0.615 104 G C -3.440 171.441 174.900 -0.032 0.000 1.280 104 G CA -0.422 44.667 45.100 -0.017 0.000 1.000 104 G HN 0.271 nan 8.290 nan 0.000 0.516 105 P HA 0.221 nan 4.420 nan 0.000 0.271 105 P C -0.140 177.161 177.300 0.002 0.000 1.216 105 P CA 0.256 63.368 63.100 0.020 0.000 0.776 105 P CB 0.354 32.081 31.700 0.046 0.000 0.881 106 N N 0.488 119.182 118.700 -0.011 0.000 2.727 106 N HA -0.124 4.615 4.740 -0.000 0.000 0.251 106 N C -0.079 175.396 175.510 -0.059 0.000 1.040 106 N CA 1.437 54.458 53.050 -0.049 0.000 0.712 106 N CB -2.327 36.150 38.487 -0.018 0.000 0.912 106 N HN 0.688 nan 8.380 nan 0.000 0.545 107 T N -4.161 110.342 114.554 -0.085 0.000 3.604 107 T HA 0.135 4.485 4.350 -0.000 0.000 0.305 107 T C -0.074 174.577 174.700 -0.081 0.000 0.978 107 T CA -0.612 61.452 62.100 -0.060 0.000 0.999 107 T CB 0.238 69.090 68.868 -0.028 0.000 1.204 107 T HN 0.060 nan 8.240 nan 0.000 0.476 108 N N 1.685 120.256 118.700 -0.215 0.000 2.431 108 N HA 0.321 5.061 4.740 -0.000 0.000 0.265 108 N C 0.938 176.426 175.510 -0.036 0.000 1.184 108 N CA 0.495 53.390 53.050 -0.259 0.000 0.943 108 N CB 1.669 39.683 38.487 -0.787 0.000 1.080 108 N HN 0.619 nan 8.380 nan 0.000 0.477 109 G N 0.895 109.759 108.800 0.107 0.000 2.529 109 G HA2 0.003 3.963 3.960 -0.000 0.000 0.220 109 G HA3 0.003 3.963 3.960 -0.000 0.000 0.220 109 G C 0.634 175.697 174.900 0.272 0.000 1.976 109 G CA 0.109 45.313 45.100 0.173 0.000 0.789 109 G HN 0.550 nan 8.290 nan 0.000 0.695 110 S N -0.972 114.866 115.700 0.230 0.000 2.820 110 S HA 0.316 4.786 4.470 -0.000 0.000 0.265 110 S C 0.230 175.136 174.600 0.510 0.000 1.043 110 S CA -0.299 58.138 58.200 0.395 0.000 1.245 110 S CB 0.283 63.654 63.200 0.285 0.000 1.187 110 S HN 0.369 nan 8.310 nan 0.000 0.673 111 Q N 1.134 121.135 119.800 0.334 0.000 2.259 111 Q HA 0.680 5.020 4.340 -0.000 0.000 0.246 111 Q C -0.952 175.287 176.000 0.398 0.000 0.920 111 Q CA -0.519 55.441 55.803 0.263 0.000 0.895 111 Q CB 1.209 30.037 28.738 0.149 0.000 1.220 111 Q HN 0.618 nan 8.270 nan 0.000 0.439 112 F N -0.648 119.452 119.950 0.251 0.000 2.686 112 F HA 0.713 5.240 4.527 -0.001 0.000 0.311 112 F C -1.673 174.260 175.800 0.223 0.000 1.128 112 F CA -1.708 56.431 58.000 0.231 0.000 0.946 112 F CB 0.972 40.121 39.000 0.249 0.000 1.336 112 F HN 0.409 nan 8.300 nan 0.000 0.457 113 F N 0.386 120.425 119.950 0.149 0.000 2.565 113 F HA 0.819 5.345 4.527 -0.001 0.000 0.313 113 F C -1.451 174.440 175.800 0.151 0.000 1.091 113 F CA -1.833 56.186 58.000 0.031 0.000 0.915 113 F CB 1.422 40.350 39.000 -0.120 0.000 1.208 113 F HN 0.478 nan 8.300 nan 0.000 0.453 114 I N 3.480 124.246 120.570 0.326 0.000 2.297 114 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 114 I C -0.324 175.909 176.117 0.193 0.000 1.033 114 I CA -0.511 60.929 61.300 0.234 0.000 1.253 114 I CB 0.699 38.901 38.000 0.337 0.000 1.396 114 I HN 0.708 nan 8.210 nan 0.000 0.476 115 C N 3.967 123.364 119.300 0.162 0.000 2.676 115 C HA 0.171 4.631 4.460 -0.000 0.000 0.416 115 C C 1.719 176.774 174.990 0.108 0.000 1.299 115 C CA -0.163 58.949 59.018 0.156 0.000 2.048 115 C CB 0.129 27.968 27.740 0.164 0.000 2.713 115 C HN 0.863 nan 8.230 nan 0.000 0.624 116 T N -1.648 112.971 114.554 0.108 0.000 3.145 116 T HA 0.583 4.933 4.350 -0.000 0.000 0.281 116 T C -0.129 174.637 174.700 0.110 0.000 1.003 116 T CA 0.397 62.553 62.100 0.094 0.000 0.901 116 T CB 0.055 68.974 68.868 0.086 0.000 1.112 116 T HN 1.194 nan 8.240 nan 0.000 0.535 117 A N 0.749 123.647 122.820 0.129 0.000 2.511 117 A HA 0.682 5.002 4.320 -0.000 0.000 0.293 117 A C -1.544 176.111 177.584 0.118 0.000 1.098 117 A CA -1.090 51.029 52.037 0.137 0.000 0.643 117 A CB 0.893 20.009 19.000 0.195 0.000 1.302 117 A HN 0.169 nan 8.150 nan 0.000 0.446 118 K N 1.744 122.211 120.400 0.112 0.000 2.250 118 K HA 0.382 4.702 4.320 -0.000 0.000 0.285 118 K C -0.387 176.207 176.600 -0.010 0.000 1.097 118 K CA 0.391 56.720 56.287 0.070 0.000 0.913 118 K CB 0.094 32.643 32.500 0.082 0.000 1.179 118 K HN 0.726 nan 8.250 nan 0.000 0.462 119 T N 1.383 115.795 114.554 -0.236 0.000 3.262 119 T HA 0.138 4.488 4.350 -0.000 0.000 0.374 119 T C 0.781 174.934 174.700 -0.911 0.000 1.504 119 T CA -0.727 60.761 62.100 -1.021 0.000 1.158 119 T CB 0.505 68.820 68.868 -0.921 0.000 1.157 119 T HN 0.674 nan 8.240 nan 0.000 0.644 120 E N 1.370 121.299 120.200 -0.452 0.000 2.358 120 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 120 E C 1.146 177.670 176.600 -0.126 0.000 1.010 120 E CA 0.182 56.490 56.400 -0.153 0.000 0.856 120 E CB -0.407 29.328 29.700 0.057 0.000 0.795 120 E HN 0.949 nan 8.360 nan 0.000 0.504 121 W N 1.122 122.384 121.300 -0.063 0.000 2.825 121 W HA 0.178 4.838 4.660 -0.000 0.000 0.243 121 W C 1.268 177.727 176.519 -0.100 0.000 1.293 121 W CA 0.004 57.306 57.345 -0.071 0.000 1.403 121 W CB -0.225 29.186 29.460 -0.082 0.000 1.134 121 W HN -0.097 nan 8.180 nan 0.000 0.666 122 L N 0.696 121.562 121.223 -0.594 0.000 2.477 122 L HA 0.079 4.419 4.340 -0.000 0.000 0.220 122 L C 0.537 177.283 176.870 -0.206 0.000 1.106 122 L CA 0.092 54.615 54.840 -0.527 0.000 0.851 122 L CB -0.738 40.689 42.059 -1.054 0.000 0.994 122 L HN -0.206 nan 8.230 nan 0.000 0.462 123 D N 1.270 121.614 120.400 -0.094 0.000 2.493 123 D HA 0.175 4.815 4.640 -0.000 0.000 0.240 123 D C 1.254 177.518 176.300 -0.060 0.000 1.142 123 D CA 1.466 55.547 54.000 0.135 0.000 0.872 123 D CB 1.185 42.068 40.800 0.139 0.000 1.173 123 D HN 0.315 nan 8.370 nan 0.000 0.467 124 G N 2.421 111.070 108.800 -0.252 0.000 2.217 124 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.246 124 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.246 124 G C 1.079 175.242 174.900 -1.229 0.000 0.990 124 G CA 0.509 45.196 45.100 -0.688 0.000 0.627 124 G HN 0.525 nan 8.290 nan 0.000 0.522 125 K N -0.677 119.318 120.400 -0.674 0.000 2.367 125 K HA 0.219 4.538 4.320 -0.000 0.000 0.198 125 K C 0.547 177.057 176.600 -0.148 0.000 1.132 125 K CA 0.109 56.180 56.287 -0.360 0.000 0.941 125 K CB 0.471 32.998 32.500 0.045 0.000 1.052 125 K HN 0.537 nan 8.250 nan 0.000 0.507 126 H N 0.386 119.491 119.070 0.059 0.000 2.569 126 H HA 0.265 4.821 4.556 0.000 0.000 0.357 126 H C -0.807 174.870 175.328 0.581 0.000 1.153 126 H CA -0.906 55.377 56.048 0.392 0.000 1.193 126 H CB 2.445 32.486 29.762 0.465 0.000 1.602 126 H HN -0.230 nan 8.280 nan 0.000 0.523 127 V N 3.914 124.184 119.914 0.593 0.000 2.387 127 V HA -0.003 4.117 4.120 -0.000 0.000 0.260 127 V C 0.339 176.629 176.094 0.326 0.000 1.054 127 V CA -0.360 62.189 62.300 0.414 0.000 0.967 127 V CB 0.587 32.522 31.823 0.186 0.000 1.036 127 V HN 0.408 nan 8.190 nan 0.000 0.481 128 V N 7.412 127.434 119.914 0.179 0.000 2.488 128 V HA 0.208 4.328 4.120 -0.000 0.000 0.277 128 V C 0.540 176.740 176.094 0.176 0.000 1.046 128 V CA 0.244 62.540 62.300 -0.007 0.000 0.986 128 V CB 0.450 32.150 31.823 -0.205 0.000 0.989 128 V HN 0.933 nan 8.190 nan 0.000 0.475 129 F N 2.003 121.963 119.950 0.016 0.000 2.915 129 F HA 0.797 5.324 4.527 0.000 0.000 0.347 129 F C 0.440 176.228 175.800 -0.020 0.000 1.104 129 F CA 0.008 58.059 58.000 0.086 0.000 1.126 129 F CB 0.237 39.238 39.000 0.002 0.000 1.145 129 F HN 0.567 nan 8.300 nan 0.000 0.541 130 G N 0.683 109.116 108.800 -0.611 0.000 2.559 130 G HA2 0.508 4.468 3.960 -0.000 0.000 0.291 130 G HA3 0.508 4.468 3.960 -0.000 0.000 0.291 130 G C -2.357 172.194 174.900 -0.582 0.000 1.424 130 G CA -1.028 43.512 45.100 -0.935 0.000 0.786 130 G HN 0.287 nan 8.290 nan 0.000 0.485 131 K N -0.462 119.632 120.400 -0.510 0.000 2.532 131 K HA 0.599 4.919 4.320 -0.000 0.000 0.265 131 K C -0.894 175.650 176.600 -0.093 0.000 0.948 131 K CA -0.715 55.474 56.287 -0.164 0.000 0.842 131 K CB 2.563 35.081 32.500 0.030 0.000 1.392 131 K HN 0.389 nan 8.250 nan 0.000 0.436 132 V N 4.751 124.627 119.914 -0.064 0.000 2.446 132 V HA 0.022 4.142 4.120 -0.000 0.000 0.276 132 V C 1.275 177.267 176.094 -0.170 0.000 1.030 132 V CA 0.327 62.500 62.300 -0.210 0.000 1.033 132 V CB 0.893 32.594 31.823 -0.203 0.000 0.993 132 V HN 0.826 nan 8.190 nan 0.000 0.477 133 K N 3.181 123.458 120.400 -0.204 0.000 2.186 133 K HA 0.133 4.453 4.320 -0.000 0.000 0.202 133 K C 0.410 176.938 176.600 -0.119 0.000 1.052 133 K CA 0.875 57.087 56.287 -0.125 0.000 0.965 133 K CB 0.376 32.812 32.500 -0.106 0.000 0.746 133 K HN 0.806 nan 8.250 nan 0.000 0.457 134 E N -2.350 117.747 120.200 -0.171 0.000 2.422 134 E HA 0.279 4.629 4.350 -0.000 0.000 0.289 134 E C -0.965 175.540 176.600 -0.159 0.000 0.985 134 E CA 0.104 56.425 56.400 -0.131 0.000 0.812 134 E CB 2.056 31.700 29.700 -0.094 0.000 1.226 134 E HN 0.191 nan 8.360 nan 0.000 0.419 135 G N 2.047 110.780 108.800 -0.112 0.000 2.159 135 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.170 135 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.170 135 G C 0.690 175.538 174.900 -0.087 0.000 1.007 135 G CA 0.234 45.276 45.100 -0.097 0.000 0.672 135 G HN 0.487 nan 8.290 nan 0.000 0.507 136 M N 2.199 121.749 119.600 -0.082 0.000 2.143 136 M HA -0.102 4.378 4.480 -0.000 0.000 0.258 136 M C 2.460 178.741 176.300 -0.033 0.000 1.071 136 M CA 2.625 57.892 55.300 -0.056 0.000 1.088 136 M CB -0.461 32.115 32.600 -0.040 0.000 1.360 136 M HN 0.570 nan 8.290 nan 0.000 0.404 137 N N 0.074 118.756 118.700 -0.029 0.000 2.289 137 N HA -0.168 4.572 4.740 -0.000 0.000 0.184 137 N C 1.434 176.938 175.510 -0.009 0.000 1.016 137 N CA 1.581 54.621 53.050 -0.017 0.000 0.872 137 N CB -0.696 37.782 38.487 -0.014 0.000 0.973 137 N HN 0.380 nan 8.380 nan 0.000 0.433 138 I N 0.972 121.535 120.570 -0.012 0.000 2.333 138 I HA -0.080 4.090 4.170 -0.000 0.000 0.246 138 I C 2.381 178.500 176.117 0.004 0.000 1.106 138 I CA 0.428 61.731 61.300 0.006 0.000 1.411 138 I CB -1.025 36.981 38.000 0.010 0.000 1.082 138 I HN -0.059 nan 8.210 nan 0.000 0.420 139 V N 1.152 121.058 119.914 -0.013 0.000 2.343 139 V HA -0.248 3.871 4.120 -0.000 0.000 0.247 139 V C 2.434 178.524 176.094 -0.007 0.000 1.051 139 V CA 1.642 63.933 62.300 -0.015 0.000 1.036 139 V CB -0.747 31.076 31.823 -0.000 0.000 0.654 139 V HN 0.419 nan 8.190 nan 0.000 0.451 140 E N 0.203 120.400 120.200 -0.006 0.000 2.153 140 E HA -0.194 4.155 4.350 -0.000 0.000 0.194 140 E C 2.290 178.875 176.600 -0.024 0.000 0.988 140 E CA 1.246 57.640 56.400 -0.009 0.000 0.811 140 E CB -0.286 29.408 29.700 -0.010 0.000 0.746 140 E HN 0.627 nan 8.360 nan 0.000 0.466 141 A N 0.871 123.683 122.820 -0.013 0.000 1.969 141 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 141 A C 2.094 179.680 177.584 0.004 0.000 1.169 141 A CA 0.982 53.008 52.037 -0.019 0.000 0.635 141 A CB -0.308 18.715 19.000 0.039 0.000 0.810 141 A HN 0.137 nan 8.150 nan 0.000 0.445 142 M N -0.686 118.956 119.600 0.069 0.000 2.319 142 M HA -0.104 4.376 4.480 -0.000 0.000 0.265 142 M C 1.741 178.099 176.300 0.096 0.000 1.068 142 M CA 1.019 56.416 55.300 0.162 0.000 1.118 142 M CB -0.500 32.096 32.600 -0.007 0.000 1.395 142 M HN 0.453 nan 8.290 nan 0.000 0.435 143 E N 0.715 120.918 120.200 0.004 0.000 2.160 143 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 143 E C 2.016 178.580 176.600 -0.059 0.000 0.991 143 E CA 1.028 57.425 56.400 -0.005 0.000 0.810 143 E CB -0.168 29.528 29.700 -0.007 0.000 0.742 143 E HN 0.560 nan 8.360 nan 0.000 0.466 144 R N -0.055 120.323 120.500 -0.203 0.000 2.152 144 R HA -0.096 4.243 4.340 -0.000 0.000 0.232 144 R C 1.545 177.625 176.300 -0.367 0.000 1.117 144 R CA 0.917 56.809 56.100 -0.346 0.000 0.981 144 R CB -0.188 29.780 30.300 -0.553 0.000 0.870 144 R HN 0.141 nan 8.270 nan 0.000 0.451 145 F N 0.232 120.190 119.950 0.013 0.000 2.731 145 F HA 0.223 4.750 4.527 -0.000 0.000 0.304 145 F C 1.519 177.335 175.800 0.027 0.000 1.133 145 F CA -0.213 57.799 58.000 0.020 0.000 1.380 145 F CB -0.120 38.892 39.000 0.019 0.000 1.079 145 F HN -0.043 nan 8.300 nan 0.000 0.550 146 G N -0.404 108.471 108.800 0.126 0.000 2.557 146 G HA2 0.597 4.557 3.960 -0.000 0.000 0.302 146 G HA3 0.597 4.557 3.960 -0.000 0.000 0.302 146 G C -0.684 174.262 174.900 0.078 0.000 1.311 146 G CA -0.261 44.903 45.100 0.107 0.000 1.030 146 G HN 0.190 nan 8.290 nan 0.000 0.509 147 S N -1.909 113.836 115.700 0.076 0.000 2.615 147 S HA 0.431 4.901 4.470 -0.000 0.000 0.269 147 S C 0.278 174.917 174.600 0.065 0.000 1.161 147 S CA -0.900 57.337 58.200 0.062 0.000 0.817 147 S CB 1.948 65.184 63.200 0.060 0.000 1.131 147 S HN 0.311 nan 8.310 nan 0.000 0.467 148 R N 1.783 122.313 120.500 0.050 0.000 2.357 148 R HA 0.065 4.405 4.340 -0.000 0.000 0.202 148 R C 0.902 177.233 176.300 0.050 0.000 1.047 148 R CA 0.672 56.800 56.100 0.047 0.000 1.034 148 R CB -1.145 29.167 30.300 0.020 0.000 0.875 148 R HN 0.830 nan 8.270 nan 0.000 0.473 149 N N -1.541 117.193 118.700 0.057 0.000 2.197 149 N HA 0.010 4.750 4.740 -0.000 0.000 0.228 149 N C 0.898 176.454 175.510 0.076 0.000 1.212 149 N CA 0.706 53.791 53.050 0.058 0.000 0.883 149 N CB 0.862 39.377 38.487 0.047 0.000 1.107 149 N HN 0.120 nan 8.380 nan 0.000 0.519 150 G N 1.605 110.457 108.800 0.087 0.000 2.458 150 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.237 150 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.237 150 G C 0.040 174.993 174.900 0.088 0.000 1.113 150 G CA 0.465 45.618 45.100 0.088 0.000 0.655 150 G HN 0.570 nan 8.290 nan 0.000 0.513 151 K N 2.332 122.785 120.400 0.088 0.000 2.550 151 K HA 0.335 4.655 4.320 -0.000 0.000 0.280 151 K C 1.036 177.695 176.600 0.099 0.000 0.987 151 K CA 0.953 57.295 56.287 0.091 0.000 1.048 151 K CB 0.129 32.675 32.500 0.077 0.000 0.879 151 K HN 0.541 nan 8.250 nan 0.000 0.491 152 T N -0.027 114.592 114.554 0.108 0.000 2.927 152 T HA 0.213 4.563 4.350 -0.000 0.000 0.281 152 T C 0.982 175.749 174.700 0.111 0.000 0.998 152 T CA -0.210 61.967 62.100 0.128 0.000 1.019 152 T CB 1.543 70.488 68.868 0.129 0.000 1.061 152 T HN 0.563 nan 8.240 nan 0.000 0.518 153 S N 0.151 115.935 115.700 0.141 0.000 2.497 153 S HA 0.339 4.809 4.470 -0.000 0.000 0.218 153 S C 0.361 174.995 174.600 0.056 0.000 1.023 153 S CA -0.401 57.866 58.200 0.113 0.000 0.913 153 S CB 0.000 63.293 63.200 0.155 0.000 0.800 153 S HN 0.612 nan 8.310 nan 0.000 0.505 154 K N 1.766 122.156 120.400 -0.016 0.000 2.371 154 K HA 0.386 4.706 4.320 -0.000 0.000 0.251 154 K C -1.160 175.349 176.600 -0.152 0.000 0.934 154 K CA -0.483 55.706 56.287 -0.163 0.000 0.798 154 K CB 2.139 34.352 32.500 -0.478 0.000 1.204 154 K HN 0.108 nan 8.250 nan 0.000 0.427 155 K N 3.461 123.800 120.400 -0.103 0.000 2.363 155 K HA 0.113 4.433 4.320 -0.000 0.000 0.289 155 K C -0.259 176.304 176.600 -0.062 0.000 1.063 155 K CA -0.362 55.898 56.287 -0.045 0.000 0.967 155 K CB 0.275 32.763 32.500 -0.020 0.000 0.987 155 K HN 0.357 nan 8.250 nan 0.000 0.473 156 I N 4.991 125.561 120.570 -0.000 0.000 2.308 156 I HA 0.094 4.264 4.170 -0.000 0.000 0.293 156 I C 0.342 176.568 176.117 0.182 0.000 1.078 156 I CA -0.087 61.237 61.300 0.040 0.000 1.292 156 I CB 0.377 38.414 38.000 0.062 0.000 1.423 156 I HN 0.540 nan 8.210 nan 0.000 0.493 157 T N 6.902 121.535 114.554 0.130 0.000 2.945 157 T HA 0.585 4.935 4.350 -0.000 0.000 0.286 157 T C 0.702 175.508 174.700 0.177 0.000 1.025 157 T CA -0.428 61.763 62.100 0.151 0.000 1.039 157 T CB 2.022 70.934 68.868 0.072 0.000 1.068 157 T HN 0.278 nan 8.240 nan 0.000 0.497 158 I N 2.553 123.201 120.570 0.129 0.000 2.325 158 I HA 0.226 4.396 4.170 -0.000 0.000 0.285 158 I C 1.619 177.753 176.117 0.029 0.000 1.128 158 I CA -0.463 60.864 61.300 0.046 0.000 1.261 158 I CB 0.195 38.099 38.000 -0.160 0.000 1.529 158 I HN 0.813 nan 8.210 nan 0.000 0.557 159 A N 3.607 126.471 122.820 0.073 0.000 1.917 159 A HA -0.213 4.106 4.320 -0.000 0.000 0.219 159 A C 0.765 178.388 177.584 0.065 0.000 1.182 159 A CA 1.707 53.783 52.037 0.066 0.000 0.633 159 A CB -0.213 18.835 19.000 0.081 0.000 0.819 159 A HN 0.665 nan 8.150 nan 0.000 0.448 160 D N -3.545 116.915 120.400 0.099 0.000 2.736 160 D HA 0.513 5.153 4.640 -0.000 0.000 0.223 160 D C -1.144 175.178 176.300 0.037 0.000 1.231 160 D CA -0.062 54.004 54.000 0.109 0.000 0.818 160 D CB 1.855 42.788 40.800 0.221 0.000 1.587 160 D HN 0.532 nan 8.370 nan 0.000 0.463 161 C N 1.489 120.677 119.300 -0.187 0.000 3.239 161 C HA 1.106 5.566 4.460 -0.000 0.000 0.329 161 C C 0.190 174.760 174.990 -0.701 0.000 1.252 161 C CA -0.232 58.408 59.018 -0.630 0.000 1.323 161 C CB 0.892 28.485 27.740 -0.246 0.000 1.663 161 C HN 0.835 nan 8.230 nan 0.000 0.487 162 G N 0.478 108.620 108.800 -1.097 0.000 2.427 162 G HA2 0.549 4.508 3.960 -0.000 0.000 0.306 162 G HA3 0.549 4.508 3.960 -0.000 0.000 0.306 162 G C -2.396 172.481 174.900 -0.037 0.000 1.280 162 G CA -0.501 44.412 45.100 -0.313 0.000 0.837 162 G HN 0.976 nan 8.290 nan 0.000 0.482 163 Q N -0.618 119.277 119.800 0.157 0.000 2.235 163 Q HA 0.757 5.097 4.340 -0.000 0.000 0.256 163 Q C -0.698 175.457 176.000 0.257 0.000 0.951 163 Q CA -0.550 55.364 55.803 0.184 0.000 0.890 163 Q CB 1.851 30.643 28.738 0.091 0.000 1.279 163 Q HN 0.443 nan 8.270 nan 0.000 0.444 164 L N 0.000 121.349 121.223 0.211 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 164 L CA 0.000 54.923 54.840 0.138 0.000 0.813 164 L CB 0.000 42.131 42.059 0.119 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502