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 1qth_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAMLI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.875 176.300 -0.709 0.000 1.140 1 M CA 0.000 54.761 55.300 -0.899 0.000 0.988 1 M CB 0.000 32.019 32.600 -0.968 0.000 1.302 2 N N 0.425 118.879 118.700 -0.410 0.000 2.467 2 N HA 0.394 5.134 4.740 -0.001 0.000 0.262 2 N C 0.669 176.074 175.510 -0.175 0.000 1.234 2 N CA -0.428 52.524 53.050 -0.164 0.000 0.952 2 N CB 1.425 39.898 38.487 -0.023 0.000 1.158 2 N HN 0.685 nan 8.380 nan 0.000 0.463 3 I N 1.801 122.384 120.570 0.022 0.000 2.315 3 I HA -0.130 4.039 4.170 -0.001 0.000 0.248 3 I C 1.555 177.724 176.117 0.087 0.000 1.117 3 I CA 1.269 62.613 61.300 0.074 0.000 1.404 3 I CB -0.246 37.850 38.000 0.160 0.000 1.071 3 I HN 0.632 nan 8.210 nan 0.000 0.419 4 F N 1.840 121.819 119.950 0.049 0.000 2.091 4 F HA -0.256 4.270 4.527 -0.002 0.000 0.299 4 F C 2.361 177.994 175.800 -0.278 0.000 1.103 4 F CA 2.179 60.069 58.000 -0.184 0.000 1.228 4 F CB -0.385 38.539 39.000 -0.127 0.000 0.984 4 F HN 0.156 nan 8.300 nan 0.000 0.477 5 E N 0.120 120.204 120.200 -0.193 0.000 2.107 5 E HA -0.244 4.106 4.350 -0.001 0.000 0.191 5 E C 2.335 178.756 176.600 -0.298 0.000 0.982 5 E CA 1.408 57.641 56.400 -0.277 0.000 0.809 5 E CB -0.526 29.080 29.700 -0.156 0.000 0.756 5 E HN 0.574 nan 8.360 nan 0.000 0.459 6 M N 0.990 120.402 119.600 -0.312 0.000 2.117 6 M HA -0.152 4.327 4.480 -0.001 0.000 0.262 6 M C 1.994 178.220 176.300 -0.123 0.000 1.065 6 M CA 1.454 56.618 55.300 -0.226 0.000 1.114 6 M CB -0.098 32.335 32.600 -0.278 0.000 1.361 6 M HN 0.037 nan 8.290 nan 0.000 0.408 7 L N 0.396 121.471 121.223 -0.247 0.000 2.275 7 L HA -0.143 4.197 4.340 -0.001 0.000 0.215 7 L C 2.595 179.291 176.870 -0.290 0.000 1.119 7 L CA 0.963 55.650 54.840 -0.255 0.000 0.790 7 L CB -0.852 40.999 42.059 -0.347 0.000 0.919 7 L HN 0.411 nan 8.230 nan 0.000 0.443 8 R N 1.177 121.403 120.500 -0.456 0.000 2.073 8 R HA -0.081 4.258 4.340 -0.001 0.000 0.229 8 R C 1.925 178.127 176.300 -0.163 0.000 1.120 8 R CA 1.492 57.364 56.100 -0.380 0.000 0.967 8 R CB -0.967 29.022 30.300 -0.519 0.000 0.862 8 R HN 0.196 nan 8.270 nan 0.000 0.436 9 I N 1.451 121.961 120.570 -0.100 0.000 2.099 9 I HA -0.241 3.928 4.170 -0.001 0.000 0.239 9 I C 1.117 177.254 176.117 0.034 0.000 1.066 9 I CA 2.181 63.483 61.300 0.004 0.000 1.324 9 I CB -0.796 37.281 38.000 0.129 0.000 1.037 9 I HN 0.233 nan 8.210 nan 0.000 0.401 10 D N 0.203 120.656 120.400 0.087 0.000 2.194 10 D HA -0.102 4.537 4.640 -0.001 0.000 0.204 10 D C 2.085 178.452 176.300 0.112 0.000 0.964 10 D CA 0.768 54.839 54.000 0.117 0.000 0.846 10 D CB -0.116 40.804 40.800 0.201 0.000 0.962 10 D HN 0.340 nan 8.370 nan 0.000 0.490 11 E N -0.044 120.211 120.200 0.091 0.000 2.244 11 E HA 0.271 4.620 4.350 -0.001 0.000 0.196 11 E C 1.221 177.884 176.600 0.106 0.000 0.939 11 E CA 0.781 57.270 56.400 0.148 0.000 0.884 11 E CB 0.512 30.343 29.700 0.218 0.000 0.850 11 E HN 0.195 nan 8.360 nan 0.000 0.481 12 G N 1.592 110.398 108.800 0.010 0.000 2.730 12 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.686 12 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.686 12 G C -0.867 174.021 174.900 -0.020 0.000 1.343 12 G CA -0.200 44.885 45.100 -0.026 0.000 0.826 12 G HN 0.197 nan 8.290 nan 0.000 0.582 13 L N -0.218 120.973 121.223 -0.052 0.000 2.354 13 L HA 1.058 5.397 4.340 -0.001 0.000 0.269 13 L C -0.046 176.813 176.870 -0.017 0.000 1.005 13 L CA -0.969 53.862 54.840 -0.015 0.000 0.819 13 L CB 2.009 44.045 42.059 -0.037 0.000 1.311 13 L HN 0.843 nan 8.230 nan 0.000 0.423 14 R N 4.849 125.388 120.500 0.064 0.000 2.792 14 R HA 0.278 4.617 4.340 -0.001 0.000 0.285 14 R C -0.121 176.267 176.300 0.147 0.000 1.207 14 R CA -0.380 55.743 56.100 0.038 0.000 1.091 14 R CB 1.316 31.500 30.300 -0.192 0.000 1.263 14 R HN 0.902 nan 8.270 nan 0.000 0.403 15 L N 0.654 121.928 121.223 0.085 0.000 2.465 15 L HA -0.000 4.339 4.340 -0.001 0.000 0.224 15 L C 0.668 177.595 176.870 0.095 0.000 1.145 15 L CA 1.063 55.954 54.840 0.084 0.000 0.834 15 L CB -0.219 41.870 42.059 0.050 0.000 0.944 15 L HN 0.144 nan 8.230 nan 0.000 0.451 16 K N 0.583 121.058 120.400 0.124 0.000 2.443 16 K HA 0.404 4.724 4.320 -0.001 0.000 0.252 16 K C -0.598 176.145 176.600 0.238 0.000 0.933 16 K CA -0.739 55.627 56.287 0.131 0.000 0.792 16 K CB 1.220 33.770 32.500 0.083 0.000 1.185 16 K HN -0.119 nan 8.250 nan 0.000 0.425 17 I N 5.397 126.082 120.570 0.193 0.000 3.076 17 I HA -0.119 4.050 4.170 -0.001 0.000 0.321 17 I C -0.130 176.200 176.117 0.355 0.000 1.216 17 I CA 1.046 62.471 61.300 0.208 0.000 1.460 17 I CB -0.339 37.691 38.000 0.050 0.000 1.313 17 I HN 0.600 nan 8.210 nan 0.000 0.546 18 Y N 3.523 123.950 120.300 0.212 0.000 2.552 18 Y HA 0.579 5.129 4.550 -0.000 0.000 0.337 18 Y C -0.971 175.053 175.900 0.207 0.000 1.094 18 Y CA -1.614 56.610 58.100 0.207 0.000 1.028 18 Y CB 0.832 39.363 38.460 0.118 0.000 1.321 18 Y HN 0.267 nan 8.280 nan 0.000 0.456 19 K N 3.382 123.913 120.400 0.218 0.000 2.326 19 K HA 0.104 4.423 4.320 -0.001 0.000 0.275 19 K C -0.439 176.179 176.600 0.029 0.000 1.018 19 K CA -0.314 55.947 56.287 -0.043 0.000 0.962 19 K CB 0.547 32.970 32.500 -0.128 0.000 0.953 19 K HN 0.844 nan 8.250 nan 0.000 0.475 20 D N 0.694 121.042 120.400 -0.085 0.000 2.507 20 D HA -0.030 4.609 4.640 -0.001 0.000 0.280 20 D C 1.194 177.464 176.300 -0.050 0.000 1.219 20 D CA -0.171 53.830 54.000 0.003 0.000 1.085 20 D CB -0.241 40.554 40.800 -0.008 0.000 1.134 20 D HN 0.591 nan 8.370 nan 0.000 0.583 21 T N -1.339 113.207 114.554 -0.013 0.000 2.668 21 T HA -0.330 4.020 4.350 -0.001 0.000 0.265 21 T C 1.211 175.839 174.700 -0.121 0.000 1.041 21 T CA 2.198 64.276 62.100 -0.037 0.000 1.160 21 T CB -0.619 68.254 68.868 0.008 0.000 0.857 21 T HN 0.467 nan 8.240 nan 0.000 0.455 22 E N 0.848 120.907 120.200 -0.235 0.000 2.474 22 E HA 0.432 4.781 4.350 -0.001 0.000 0.194 22 E C 1.607 177.808 176.600 -0.666 0.000 1.041 22 E CA 0.582 56.717 56.400 -0.442 0.000 0.874 22 E CB -0.002 29.344 29.700 -0.590 0.000 0.914 22 E HN 0.762 nan 8.360 nan 0.000 0.498 23 G N -0.148 108.353 108.800 -0.499 0.000 2.176 23 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.232 23 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.232 23 G C -0.154 174.440 174.900 -0.509 0.000 0.986 23 G CA -0.316 44.516 45.100 -0.447 0.000 0.643 23 G HN 0.320 nan 8.290 nan 0.000 0.522 24 Y N -0.043 120.115 120.300 -0.238 0.000 2.411 24 Y HA 0.439 4.989 4.550 -0.001 0.000 0.333 24 Y C 1.059 176.750 175.900 -0.348 0.000 1.186 24 Y CA -0.914 57.007 58.100 -0.298 0.000 1.381 24 Y CB 0.427 38.783 38.460 -0.172 0.000 1.273 24 Y HN 0.194 nan 8.280 nan 0.000 0.546 25 Y N 2.112 122.470 120.300 0.097 0.000 2.569 25 Y HA 0.111 4.664 4.550 0.004 0.000 0.332 25 Y C 0.569 176.404 175.900 -0.108 0.000 1.120 25 Y CA 0.142 58.225 58.100 -0.027 0.000 1.416 25 Y CB 0.395 38.858 38.460 0.004 0.000 1.210 25 Y HN 0.560 nan 8.280 nan 0.000 0.528 26 T N 4.429 118.897 114.554 -0.143 0.000 2.888 26 T HA 0.732 5.081 4.350 -0.001 0.000 0.288 26 T C -1.047 173.458 174.700 -0.326 0.000 1.063 26 T CA -0.689 61.215 62.100 -0.328 0.000 1.010 26 T CB 2.168 70.612 68.868 -0.707 0.000 1.214 26 T HN 0.529 nan 8.240 nan 0.000 0.533 27 I N -1.371 119.161 120.570 -0.063 0.000 3.395 27 I HA 0.552 4.722 4.170 -0.001 0.000 0.318 27 I C 0.762 177.069 176.117 0.317 0.000 1.262 27 I CA 0.157 61.583 61.300 0.210 0.000 0.910 27 I CB 1.295 39.397 38.000 0.171 0.000 1.329 27 I HN 0.882 nan 8.210 nan 0.000 0.485 28 G N 1.981 110.946 108.800 0.276 0.000 2.596 28 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.334 28 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.334 28 G C 0.014 175.071 174.900 0.261 0.000 1.351 28 G CA 0.593 45.826 45.100 0.223 0.000 0.965 28 G HN 0.791 nan 8.290 nan 0.000 0.533 29 I N 2.129 122.844 120.570 0.242 0.000 2.260 29 I HA 0.421 4.591 4.170 -0.001 0.000 0.297 29 I C 1.495 177.880 176.117 0.446 0.000 1.143 29 I CA 0.725 62.159 61.300 0.223 0.000 1.271 29 I CB -0.034 37.965 38.000 -0.002 0.000 1.461 29 I HN 1.476 nan 8.210 nan 0.000 0.530 30 G N 3.864 112.900 108.800 0.394 0.000 2.283 30 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.280 30 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.280 30 G C 0.080 175.119 174.900 0.231 0.000 1.029 30 G CA 0.020 45.338 45.100 0.363 0.000 0.840 30 G HN 0.783 nan 8.290 nan 0.000 0.505 31 H N -0.066 119.086 119.070 0.137 0.000 2.782 31 H HA 0.478 5.032 4.556 -0.003 0.000 0.285 31 H C 0.644 175.966 175.328 -0.011 0.000 1.093 31 H CA -0.737 55.347 56.048 0.060 0.000 1.410 31 H CB 0.548 30.371 29.762 0.102 0.000 1.439 31 H HN 0.229 nan 8.280 nan 0.000 0.469 32 L N 7.043 127.985 121.223 -0.467 0.000 2.313 32 L HA 0.051 4.390 4.340 -0.001 0.000 0.282 32 L C -0.004 176.729 176.870 -0.229 0.000 1.092 32 L CA 0.185 54.863 54.840 -0.270 0.000 0.831 32 L CB 0.391 42.311 42.059 -0.232 0.000 1.159 32 L HN 0.859 nan 8.230 nan 0.000 0.442 33 L N 4.248 125.441 121.223 -0.050 0.000 2.189 33 L HA 0.165 4.505 4.340 -0.001 0.000 0.199 33 L C 0.978 177.843 176.870 -0.009 0.000 1.074 33 L CA 0.656 55.513 54.840 0.027 0.000 0.783 33 L CB -0.148 41.976 42.059 0.109 0.000 0.955 33 L HN 0.713 nan 8.230 nan 0.000 0.460 34 T N -2.403 112.146 114.554 -0.008 0.000 2.830 34 T HA 0.229 4.579 4.350 -0.001 0.000 0.322 34 T C -0.146 174.455 174.700 -0.165 0.000 1.501 34 T CA -0.633 61.431 62.100 -0.060 0.000 1.036 34 T CB 1.804 70.689 68.868 0.028 0.000 1.379 34 T HN -0.097 nan 8.240 nan 0.000 0.493 35 K N 1.000 121.209 120.400 -0.317 0.000 2.137 35 K HA 0.326 4.645 4.320 -0.001 0.000 0.202 35 K C 0.768 177.321 176.600 -0.079 0.000 1.052 35 K CA 0.310 56.261 56.287 -0.559 0.000 0.961 35 K CB 0.070 32.222 32.500 -0.579 0.000 0.741 35 K HN 0.516 nan 8.250 nan 0.000 0.452 36 S N 2.418 118.102 115.700 -0.027 0.000 2.558 36 S HA 0.012 4.482 4.470 -0.001 0.000 0.293 36 S C -2.350 172.331 174.600 0.135 0.000 1.292 36 S CA -0.680 57.553 58.200 0.054 0.000 1.063 36 S CB 0.554 63.782 63.200 0.046 0.000 0.831 36 S HN 0.125 nan 8.310 nan 0.000 0.499 37 P HA 0.175 nan 4.420 nan 0.000 0.218 37 P C -0.840 176.585 177.300 0.207 0.000 1.793 37 P CA -0.072 63.124 63.100 0.160 0.000 0.941 37 P CB -0.339 31.415 31.700 0.090 0.000 1.919 38 S N 0.962 116.828 115.700 0.278 0.000 2.789 38 S HA 0.228 4.697 4.470 -0.001 0.000 0.286 38 S C 0.672 175.324 174.600 0.087 0.000 1.153 38 S CA -0.749 57.548 58.200 0.161 0.000 1.084 38 S CB 0.794 64.041 63.200 0.079 0.000 1.036 38 S HN 0.131 nan 8.310 nan 0.000 0.484 39 L N 4.663 125.843 121.223 -0.072 0.000 2.127 39 L HA -0.123 4.217 4.340 -0.001 0.000 0.211 39 L C 1.936 178.639 176.870 -0.277 0.000 1.089 39 L CA 1.968 56.503 54.840 -0.508 0.000 0.757 39 L CB -0.386 41.481 42.059 -0.321 0.000 0.899 39 L HN 0.784 nan 8.230 nan 0.000 0.434 40 N N 0.798 119.429 118.700 -0.115 0.000 2.188 40 N HA -0.178 4.561 4.740 -0.001 0.000 0.184 40 N C 1.871 177.352 175.510 -0.047 0.000 1.018 40 N CA 1.447 54.457 53.050 -0.067 0.000 0.858 40 N CB -0.451 38.019 38.487 -0.029 0.000 0.989 40 N HN 0.523 nan 8.380 nan 0.000 0.426 41 A N 1.371 124.178 122.820 -0.021 0.000 1.969 41 A HA 0.169 4.488 4.320 -0.001 0.000 0.218 41 A C 2.491 180.076 177.584 0.002 0.000 1.169 41 A CA 1.498 53.540 52.037 0.007 0.000 0.635 41 A CB -0.641 18.385 19.000 0.043 0.000 0.810 41 A HN 0.358 nan 8.150 nan 0.000 0.445 42 A N 0.507 123.306 122.820 -0.035 0.000 1.845 42 A HA -0.179 4.141 4.320 -0.001 0.000 0.215 42 A C 2.079 179.638 177.584 -0.040 0.000 1.195 42 A CA 1.759 53.775 52.037 -0.036 0.000 0.616 42 A CB -0.552 18.337 19.000 -0.185 0.000 0.832 42 A HN 0.505 nan 8.150 nan 0.000 0.443 43 K N 0.565 120.915 120.400 -0.084 0.000 2.113 43 K HA -0.163 4.157 4.320 -0.001 0.000 0.208 43 K C 2.239 178.829 176.600 -0.018 0.000 1.047 43 K CA 1.768 58.026 56.287 -0.048 0.000 0.928 43 K CB -0.384 32.081 32.500 -0.058 0.000 0.716 43 K HN 0.643 nan 8.250 nan 0.000 0.446 44 S N 1.364 117.055 115.700 -0.015 0.000 2.402 44 S HA -0.086 4.384 4.470 -0.001 0.000 0.229 44 S C 1.735 176.340 174.600 0.007 0.000 1.021 44 S CA 0.725 58.923 58.200 -0.003 0.000 0.974 44 S CB -0.076 63.122 63.200 -0.004 0.000 0.800 44 S HN 0.247 nan 8.310 nan 0.000 0.484 45 E N 1.408 121.617 120.200 0.015 0.000 2.072 45 E HA 0.012 4.361 4.350 -0.001 0.000 0.190 45 E C 2.062 178.687 176.600 0.041 0.000 0.982 45 E CA 0.414 56.832 56.400 0.029 0.000 0.803 45 E CB -0.655 29.067 29.700 0.037 0.000 0.755 45 E HN 0.367 nan 8.360 nan 0.000 0.453 46 L N 2.653 123.899 121.223 0.039 0.000 1.951 46 L HA -0.248 4.092 4.340 -0.001 0.000 0.222 46 L C 1.522 178.406 176.870 0.023 0.000 1.078 46 L CA 2.240 57.103 54.840 0.038 0.000 0.778 46 L CB -1.044 41.030 42.059 0.025 0.000 0.893 46 L HN -0.032 nan 8.230 nan 0.000 0.436 47 D N -0.213 120.195 120.400 0.014 0.000 2.106 47 D HA -0.246 4.394 4.640 -0.001 0.000 0.191 47 D C 2.022 178.329 176.300 0.012 0.000 0.997 47 D CA 2.131 56.137 54.000 0.010 0.000 0.834 47 D CB -0.356 40.446 40.800 0.005 0.000 0.956 47 D HN 0.578 nan 8.370 nan 0.000 0.448 48 K N 1.175 121.584 120.400 0.014 0.000 2.057 48 K HA 0.032 4.351 4.320 -0.001 0.000 0.207 48 K C 2.183 178.794 176.600 0.018 0.000 1.049 48 K CA 1.452 57.747 56.287 0.014 0.000 0.931 48 K CB -0.406 32.102 32.500 0.012 0.000 0.714 48 K HN 0.087 nan 8.250 nan 0.000 0.440 49 A N 0.684 123.520 122.820 0.027 0.000 2.070 49 A HA -0.082 4.238 4.320 -0.001 0.000 0.220 49 A C 1.956 179.547 177.584 0.011 0.000 1.159 49 A CA 1.245 53.300 52.037 0.029 0.000 0.656 49 A CB -0.398 18.634 19.000 0.054 0.000 0.800 49 A HN 0.271 nan 8.150 nan 0.000 0.453 50 I N -2.049 118.526 120.570 0.008 0.000 2.927 50 I HA 0.235 4.404 4.170 -0.001 0.000 0.268 50 I C 1.647 177.767 176.117 0.006 0.000 1.153 50 I CA 1.108 62.410 61.300 0.004 0.000 1.459 50 I CB -0.123 37.880 38.000 0.006 0.000 1.149 50 I HN 0.441 nan 8.210 nan 0.000 0.443 51 G N 1.981 110.785 108.800 0.007 0.000 2.204 51 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.244 51 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.244 51 G C 0.236 175.140 174.900 0.005 0.000 1.062 51 G CA 0.324 45.428 45.100 0.006 0.000 0.798 51 G HN 0.628 nan 8.290 nan 0.000 0.496 52 R N -2.135 118.369 120.500 0.005 0.000 2.709 52 R HA 0.440 4.780 4.340 -0.001 0.000 0.270 52 R C -0.885 175.417 176.300 0.004 0.000 1.038 52 R CA -0.731 55.372 56.100 0.005 0.000 0.872 52 R CB 0.032 30.335 30.300 0.005 0.000 1.259 52 R HN 0.084 nan 8.270 nan 0.000 0.473 53 N N 0.828 119.530 118.700 0.003 0.000 2.402 53 N HA 0.066 4.806 4.740 -0.001 0.000 0.259 53 N C 0.215 175.727 175.510 0.003 0.000 1.167 53 N CA 0.166 53.217 53.050 0.002 0.000 0.949 53 N CB 1.434 39.921 38.487 0.000 0.000 1.212 53 N HN 0.802 nan 8.380 nan 0.000 0.493 54 T N -0.600 113.957 114.554 0.004 0.000 3.015 54 T HA 0.022 4.372 4.350 -0.001 0.000 0.250 54 T C 0.876 175.579 174.700 0.005 0.000 1.057 54 T CA -0.204 61.901 62.100 0.007 0.000 1.066 54 T CB -0.115 68.760 68.868 0.011 0.000 0.959 54 T HN 0.505 nan 8.240 nan 0.000 0.488 55 N N 1.367 120.066 118.700 -0.001 0.000 2.705 55 N HA -0.165 4.574 4.740 -0.001 0.000 0.255 55 N C 1.030 176.536 175.510 -0.005 0.000 1.008 55 N CA 1.363 54.409 53.050 -0.007 0.000 0.742 55 N CB -1.559 36.925 38.487 -0.006 0.000 0.906 55 N HN 1.120 nan 8.380 nan 0.000 0.541 56 G N -2.373 106.425 108.800 -0.004 0.000 2.212 56 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.266 56 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.266 56 G C 0.083 175.002 174.900 0.031 0.000 0.978 56 G CA 0.449 45.553 45.100 0.006 0.000 0.632 56 G HN 0.927 nan 8.290 nan 0.000 0.537 57 V N 2.736 122.665 119.914 0.025 0.000 2.364 57 V HA 0.639 4.759 4.120 -0.001 0.000 0.272 57 V C 0.819 176.932 176.094 0.032 0.000 1.036 57 V CA -0.218 62.102 62.300 0.032 0.000 0.880 57 V CB 0.948 32.785 31.823 0.023 0.000 0.991 57 V HN 0.596 nan 8.190 nan 0.000 0.460 58 I N 1.726 122.321 120.570 0.042 0.000 3.100 58 I HA 0.829 4.998 4.170 -0.001 0.000 0.312 58 I C 0.095 176.232 176.117 0.034 0.000 1.063 58 I CA -0.531 60.791 61.300 0.036 0.000 1.031 58 I CB 2.336 40.358 38.000 0.037 0.000 1.243 58 I HN 0.507 nan 8.210 nan 0.000 0.483 59 T N 1.224 115.795 114.554 0.029 0.000 2.809 59 T HA 0.314 4.664 4.350 -0.001 0.000 0.296 59 T C 0.549 175.266 174.700 0.029 0.000 1.015 59 T CA -0.485 61.630 62.100 0.025 0.000 0.954 59 T CB 0.920 69.798 68.868 0.016 0.000 0.950 59 T HN 0.888 nan 8.240 nan 0.000 0.450 60 K N 3.365 123.785 120.400 0.034 0.000 2.261 60 K HA -0.329 3.990 4.320 -0.001 0.000 0.198 60 K C 1.315 177.935 176.600 0.032 0.000 0.749 60 K CA 3.071 59.380 56.287 0.037 0.000 1.080 60 K CB -0.710 31.802 32.500 0.019 0.000 1.044 60 K HN 0.846 nan 8.250 nan 0.000 0.617 61 D N 0.168 120.577 120.400 0.014 0.000 2.244 61 D HA -0.217 4.422 4.640 -0.001 0.000 0.197 61 D C 1.683 177.998 176.300 0.025 0.000 1.006 61 D CA 1.881 55.887 54.000 0.010 0.000 0.888 61 D CB -0.354 40.447 40.800 0.003 0.000 0.912 61 D HN 0.609 nan 8.370 nan 0.000 0.452 62 E N 0.938 121.155 120.200 0.029 0.000 2.008 62 E HA -0.045 4.305 4.350 -0.001 0.000 0.191 62 E C 2.318 178.946 176.600 0.047 0.000 0.986 62 E CA 0.834 57.252 56.400 0.029 0.000 0.807 62 E CB -0.267 29.448 29.700 0.024 0.000 0.766 62 E HN 0.232 nan 8.360 nan 0.000 0.450 63 A N 2.587 125.445 122.820 0.062 0.000 1.873 63 A HA -0.331 3.988 4.320 -0.001 0.000 0.219 63 A C 2.066 179.746 177.584 0.160 0.000 1.269 63 A CA 2.297 54.394 52.037 0.100 0.000 0.671 63 A CB -0.924 18.143 19.000 0.111 0.000 0.842 63 A HN 0.254 nan 8.150 nan 0.000 0.460 64 E N -0.335 119.955 120.200 0.151 0.000 2.082 64 E HA -0.323 4.026 4.350 -0.001 0.000 0.215 64 E C 2.038 178.770 176.600 0.220 0.000 1.048 64 E CA 1.710 58.217 56.400 0.180 0.000 0.869 64 E CB -0.547 29.174 29.700 0.035 0.000 0.773 64 E HN 0.694 nan 8.360 nan 0.000 0.466 65 K N 1.889 122.360 120.400 0.119 0.000 2.063 65 K HA -0.161 4.158 4.320 -0.001 0.000 0.208 65 K C 2.292 178.957 176.600 0.108 0.000 1.048 65 K CA 1.053 57.396 56.287 0.094 0.000 0.928 65 K CB -0.771 31.756 32.500 0.046 0.000 0.713 65 K HN 0.193 nan 8.250 nan 0.000 0.442 66 L N 0.325 121.607 121.223 0.097 0.000 1.941 66 L HA -0.247 4.093 4.340 -0.001 0.000 0.224 66 L C 2.628 179.601 176.870 0.173 0.000 1.081 66 L CA 2.252 57.123 54.840 0.052 0.000 0.784 66 L CB -0.705 41.320 42.059 -0.058 0.000 0.894 66 L HN 0.223 nan 8.230 nan 0.000 0.436 67 F N 0.989 121.020 119.950 0.135 0.000 2.063 67 F HA -0.384 4.142 4.527 -0.002 0.000 0.297 67 F C 2.195 178.130 175.800 0.226 0.000 1.099 67 F CA 2.476 60.624 58.000 0.247 0.000 1.220 67 F CB -0.657 38.503 39.000 0.265 0.000 0.972 67 F HN 0.176 nan 8.300 nan 0.000 0.487 68 N N 0.078 118.753 118.700 -0.042 0.000 2.104 68 N HA -0.273 4.467 4.740 -0.001 0.000 0.190 68 N C 1.968 177.398 175.510 -0.133 0.000 1.024 68 N CA 1.678 54.604 53.050 -0.207 0.000 0.853 68 N CB -0.478 38.022 38.487 0.023 0.000 1.008 68 N HN 0.729 nan 8.380 nan 0.000 0.424 69 Q N -0.136 119.654 119.800 -0.017 0.000 2.224 69 Q HA -0.146 4.194 4.340 -0.001 0.000 0.203 69 Q C 0.592 176.600 176.000 0.013 0.000 0.970 69 Q CA 1.324 57.128 55.803 0.002 0.000 0.865 69 Q CB 0.000 28.755 28.738 0.028 0.000 0.922 69 Q HN 0.295 nan 8.270 nan 0.000 0.445 70 D N 0.742 121.172 120.400 0.050 0.000 2.103 70 D HA -0.092 4.548 4.640 -0.001 0.000 0.199 70 D C 2.144 178.515 176.300 0.119 0.000 0.978 70 D CA 1.247 55.324 54.000 0.128 0.000 0.829 70 D CB -0.149 40.858 40.800 0.345 0.000 0.981 70 D HN 0.122 nan 8.370 nan 0.000 0.464 71 V N 1.058 120.937 119.914 -0.060 0.000 2.332 71 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 71 V C 1.980 178.052 176.094 -0.037 0.000 1.055 71 V CA 1.886 64.128 62.300 -0.097 0.000 1.038 71 V CB -0.543 30.978 31.823 -0.504 0.000 0.651 71 V HN 0.110 nan 8.190 nan 0.000 0.450 72 D N -0.162 120.198 120.400 -0.066 0.000 2.127 72 D HA -0.250 4.390 4.640 -0.001 0.000 0.190 72 D C 2.175 178.462 176.300 -0.022 0.000 1.000 72 D CA 1.919 55.895 54.000 -0.039 0.000 0.839 72 D CB -0.273 40.508 40.800 -0.032 0.000 0.955 72 D HN 0.422 nan 8.370 nan 0.000 0.446 73 A N 0.633 123.447 122.820 -0.010 0.000 1.859 73 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 73 A C 2.381 179.954 177.584 -0.018 0.000 1.209 73 A CA 3.082 55.110 52.037 -0.015 0.000 0.639 73 A CB -1.469 17.521 19.000 -0.018 0.000 0.835 73 A HN 0.338 nan 8.150 nan 0.000 0.450 74 A N -1.330 121.496 122.820 0.010 0.000 1.927 74 A HA -0.099 4.220 4.320 -0.001 0.000 0.220 74 A C 2.357 179.923 177.584 -0.029 0.000 1.185 74 A CA 2.161 54.212 52.037 0.024 0.000 0.639 74 A CB -1.077 18.005 19.000 0.136 0.000 0.820 74 A HN 0.706 nan 8.150 nan 0.000 0.451 75 V N -0.818 119.069 119.914 -0.045 0.000 2.488 75 V HA -0.155 3.965 4.120 -0.001 0.000 0.246 75 V C 2.617 178.628 176.094 -0.138 0.000 1.046 75 V CA 2.132 64.360 62.300 -0.121 0.000 1.053 75 V CB -0.549 31.220 31.823 -0.091 0.000 0.679 75 V HN 0.590 nan 8.190 nan 0.000 0.458 76 R N -0.302 120.149 120.500 -0.081 0.000 2.062 76 R HA -0.030 4.309 4.340 -0.001 0.000 0.229 76 R C 2.376 178.632 176.300 -0.073 0.000 1.128 76 R CA 1.272 57.329 56.100 -0.071 0.000 0.960 76 R CB -0.901 29.372 30.300 -0.044 0.000 0.855 76 R HN 0.575 nan 8.270 nan 0.000 0.432 77 G N 1.034 109.798 108.800 -0.061 0.000 2.507 77 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.221 77 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.221 77 G C 1.355 176.216 174.900 -0.065 0.000 1.119 77 G CA 0.998 46.066 45.100 -0.054 0.000 0.751 77 G HN 0.207 nan 8.290 nan 0.000 0.574 78 I N 0.042 120.550 120.570 -0.102 0.000 2.286 78 I HA -0.014 4.156 4.170 -0.001 0.000 0.245 78 I C 2.457 178.497 176.117 -0.128 0.000 1.104 78 I CA 0.559 61.777 61.300 -0.137 0.000 1.397 78 I CB -0.025 37.808 38.000 -0.278 0.000 1.072 78 I HN 0.094 nan 8.210 nan 0.000 0.417 79 L N -0.087 121.055 121.223 -0.136 0.000 2.465 79 L HA -0.083 4.257 4.340 -0.001 0.000 0.224 79 L C 2.184 179.029 176.870 -0.042 0.000 1.145 79 L CA 0.931 55.719 54.840 -0.086 0.000 0.834 79 L CB -0.340 41.671 42.059 -0.080 0.000 0.944 79 L HN 0.164 nan 8.230 nan 0.000 0.451 80 R N -1.417 119.058 120.500 -0.043 0.000 2.282 80 R HA 0.086 4.425 4.340 -0.001 0.000 0.195 80 R C 0.638 176.925 176.300 -0.021 0.000 0.909 80 R CA -0.221 55.863 56.100 -0.027 0.000 1.039 80 R CB 0.113 30.397 30.300 -0.028 0.000 1.015 80 R HN 0.102 nan 8.270 nan 0.000 0.513 81 N N 0.960 119.646 118.700 -0.024 0.000 2.458 81 N HA 0.090 4.829 4.740 -0.001 0.000 0.270 81 N C 0.501 176.010 175.510 -0.002 0.000 1.102 81 N CA 0.037 53.079 53.050 -0.015 0.000 0.967 81 N CB 1.631 40.108 38.487 -0.017 0.000 1.078 81 N HN 0.107 nan 8.380 nan 0.000 0.471 82 A N 5.279 128.099 122.820 -0.000 0.000 1.930 82 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 82 A C 1.854 179.446 177.584 0.013 0.000 1.175 82 A CA 1.189 53.230 52.037 0.006 0.000 0.627 82 A CB -0.184 18.817 19.000 0.002 0.000 0.815 82 A HN 0.787 nan 8.150 nan 0.000 0.443 83 K N -0.138 120.268 120.400 0.009 0.000 2.057 83 K HA -0.019 4.300 4.320 -0.001 0.000 0.206 83 K C 1.823 178.443 176.600 0.033 0.000 1.050 83 K CA 1.378 57.675 56.287 0.017 0.000 0.935 83 K CB -0.448 32.057 32.500 0.009 0.000 0.715 83 K HN 0.522 nan 8.250 nan 0.000 0.439 84 L N 1.058 122.302 121.223 0.034 0.000 2.127 84 L HA 0.013 4.352 4.340 -0.001 0.000 0.203 84 L C 2.673 179.600 176.870 0.094 0.000 1.080 84 L CA 0.698 55.575 54.840 0.061 0.000 0.768 84 L CB -0.542 41.540 42.059 0.038 0.000 0.924 84 L HN 0.074 nan 8.230 nan 0.000 0.444 85 K N 0.668 121.108 120.400 0.067 0.000 2.032 85 K HA -0.207 4.112 4.320 -0.001 0.000 0.218 85 K C -0.396 176.293 176.600 0.148 0.000 1.054 85 K CA 2.283 58.630 56.287 0.100 0.000 0.941 85 K CB -0.979 31.555 32.500 0.057 0.000 0.720 85 K HN 0.205 nan 8.250 nan 0.000 0.449 86 P HA -0.122 nan 4.420 nan 0.000 0.216 86 P C 1.613 178.966 177.300 0.090 0.000 1.153 86 P CA 1.155 64.301 63.100 0.078 0.000 0.848 86 P CB -0.079 31.649 31.700 0.047 0.000 0.787 87 V N -1.015 118.958 119.914 0.098 0.000 2.407 87 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 87 V C 2.592 178.776 176.094 0.149 0.000 1.055 87 V CA 1.779 64.140 62.300 0.102 0.000 1.049 87 V CB -1.460 30.414 31.823 0.085 0.000 0.662 87 V HN 0.007 nan 8.190 nan 0.000 0.455 88 Y N 1.093 121.425 120.300 0.054 0.000 2.263 88 Y HA -0.162 4.388 4.550 -0.000 0.000 0.292 88 Y C 2.218 178.154 175.900 0.060 0.000 1.130 88 Y CA 1.753 59.891 58.100 0.064 0.000 1.179 88 Y CB -0.182 38.311 38.460 0.055 0.000 0.998 88 Y HN 0.285 nan 8.280 nan 0.000 0.532 89 D N -0.828 119.660 120.400 0.148 0.000 2.264 89 D HA -0.135 4.505 4.640 -0.001 0.000 0.208 89 D C 2.368 178.658 176.300 -0.016 0.000 0.966 89 D CA 1.385 55.419 54.000 0.056 0.000 0.864 89 D CB -0.179 40.682 40.800 0.102 0.000 0.933 89 D HN 0.489 nan 8.370 nan 0.000 0.499 90 S N -0.698 115.007 115.700 0.008 0.000 2.406 90 S HA 0.023 4.493 4.470 -0.001 0.000 0.224 90 S C 1.107 175.716 174.600 0.016 0.000 1.030 90 S CA -0.124 58.088 58.200 0.020 0.000 0.958 90 S CB -0.241 62.986 63.200 0.045 0.000 0.811 90 S HN 0.080 nan 8.310 nan 0.000 0.489 91 L N 2.756 123.968 121.223 -0.019 0.000 2.476 91 L HA 0.262 4.602 4.340 -0.001 0.000 0.264 91 L C 0.337 177.159 176.870 -0.080 0.000 1.224 91 L CA -0.398 54.436 54.840 -0.010 0.000 0.821 91 L CB -0.015 42.038 42.059 -0.009 0.000 1.101 91 L HN 0.434 nan 8.230 nan 0.000 0.488 92 D N 0.194 120.556 120.400 -0.062 0.000 2.344 92 D HA 0.286 4.926 4.640 -0.001 0.000 0.244 92 D C 0.950 177.175 176.300 -0.125 0.000 1.134 92 D CA -0.000 53.948 54.000 -0.087 0.000 0.930 92 D CB 0.983 41.724 40.800 -0.098 0.000 1.175 92 D HN 0.568 nan 8.370 nan 0.000 0.437 93 A N 1.077 123.841 122.820 -0.093 0.000 1.954 93 A HA -0.272 4.047 4.320 -0.001 0.000 0.222 93 A C 2.144 179.673 177.584 -0.090 0.000 1.199 93 A CA 2.816 54.815 52.037 -0.063 0.000 0.657 93 A CB -1.366 17.634 19.000 -0.001 0.000 0.823 93 A HN 0.798 nan 8.150 nan 0.000 0.463 94 V N -0.602 119.188 119.914 -0.207 0.000 2.323 94 V HA -0.182 3.937 4.120 -0.001 0.000 0.244 94 V C 2.271 178.101 176.094 -0.441 0.000 1.041 94 V CA 2.174 64.199 62.300 -0.457 0.000 1.025 94 V CB -0.715 30.595 31.823 -0.855 0.000 0.656 94 V HN 0.604 nan 8.190 nan 0.000 0.451 95 R N -0.018 120.302 120.500 -0.300 0.000 2.115 95 R HA -0.029 4.311 4.340 -0.001 0.000 0.230 95 R C 2.532 178.843 176.300 0.019 0.000 1.111 95 R CA 1.696 57.712 56.100 -0.139 0.000 0.976 95 R CB -0.431 29.837 30.300 -0.053 0.000 0.870 95 R HN 0.530 nan 8.270 nan 0.000 0.445 96 R N 0.647 121.126 120.500 -0.035 0.000 2.096 96 R HA -0.082 4.257 4.340 -0.001 0.000 0.235 96 R C 2.346 178.744 176.300 0.163 0.000 1.127 96 R CA 1.332 57.451 56.100 0.031 0.000 0.968 96 R CB -0.428 29.713 30.300 -0.265 0.000 0.861 96 R HN 0.201 nan 8.270 nan 0.000 0.440 97 A N 1.426 124.275 122.820 0.049 0.000 1.858 97 A HA -0.167 4.153 4.320 -0.001 0.000 0.216 97 A C 2.174 179.774 177.584 0.026 0.000 1.190 97 A CA 1.312 53.398 52.037 0.080 0.000 0.617 97 A CB -0.327 18.745 19.000 0.121 0.000 0.827 97 A HN 0.086 nan 8.150 nan 0.000 0.443 98 M N -0.865 118.656 119.600 -0.132 0.000 2.082 98 M HA -0.164 4.316 4.480 -0.001 0.000 0.258 98 M C 2.216 178.542 176.300 0.044 0.000 1.069 98 M CA 1.554 56.730 55.300 -0.207 0.000 1.102 98 M CB -1.587 30.517 32.600 -0.826 0.000 1.336 98 M HN 0.497 nan 8.290 nan 0.000 0.404 99 L N 0.907 122.255 121.223 0.207 0.000 1.971 99 L HA -0.172 4.168 4.340 -0.001 0.000 0.215 99 L C 2.214 179.208 176.870 0.206 0.000 1.072 99 L CA 1.936 56.953 54.840 0.294 0.000 0.758 99 L CB -0.951 41.324 42.059 0.359 0.000 0.889 99 L HN 0.231 nan 8.230 nan 0.000 0.433 100 I N 0.225 120.915 120.570 0.201 0.000 2.454 100 I HA -0.253 3.917 4.170 -0.001 0.000 0.254 100 I C 2.364 178.586 176.117 0.175 0.000 1.156 100 I CA 1.137 62.533 61.300 0.160 0.000 1.433 100 I CB -0.717 37.370 38.000 0.146 0.000 1.082 100 I HN 0.484 nan 8.210 nan 0.000 0.432 101 N N 1.361 120.151 118.700 0.150 0.000 2.043 101 N HA -0.240 4.500 4.740 -0.001 0.000 0.193 101 N C 1.918 177.566 175.510 0.231 0.000 1.037 101 N CA 1.913 55.064 53.050 0.169 0.000 0.851 101 N CB -0.197 38.372 38.487 0.137 0.000 1.027 101 N HN 0.260 nan 8.380 nan 0.000 0.422 102 M N 0.011 119.709 119.600 0.163 0.000 2.073 102 M HA -0.167 4.313 4.480 -0.001 0.000 0.258 102 M C 2.187 178.519 176.300 0.054 0.000 1.070 102 M CA 1.741 57.074 55.300 0.055 0.000 1.103 102 M CB -0.216 32.383 32.600 -0.003 0.000 1.321 102 M HN 0.162 nan 8.290 nan 0.000 0.405 103 V N -0.748 119.224 119.914 0.096 0.000 2.667 103 V HA -0.224 3.895 4.120 -0.001 0.000 0.252 103 V C 1.899 178.066 176.094 0.122 0.000 1.065 103 V CA 1.555 63.899 62.300 0.074 0.000 1.083 103 V CB -0.796 31.058 31.823 0.051 0.000 0.692 103 V HN 0.508 nan 8.190 nan 0.000 0.468 104 F N 1.086 121.061 119.950 0.041 0.000 2.216 104 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 104 F C 2.424 178.268 175.800 0.073 0.000 1.085 104 F CA 2.434 60.471 58.000 0.062 0.000 1.326 104 F CB -0.035 39.027 39.000 0.103 0.000 1.027 104 F HN 0.348 nan 8.300 nan 0.000 0.497 105 Q N -0.337 119.601 119.800 0.230 0.000 2.339 105 Q HA -0.006 4.333 4.340 -0.001 0.000 0.205 105 Q C 1.357 177.404 176.000 0.077 0.000 0.925 105 Q CA 1.131 57.038 55.803 0.173 0.000 0.898 105 Q CB 0.207 29.127 28.738 0.303 0.000 1.013 105 Q HN 0.559 nan 8.270 nan 0.000 0.504 106 M N -1.591 118.022 119.600 0.023 0.000 2.260 106 M HA 0.445 4.924 4.480 -0.001 0.000 0.326 106 M C 0.465 176.743 176.300 -0.037 0.000 0.930 106 M CA 0.188 55.482 55.300 -0.010 0.000 1.051 106 M CB 1.920 34.482 32.600 -0.063 0.000 1.748 106 M HN 0.064 nan 8.290 nan 0.000 0.606 107 G N 2.297 111.073 108.800 -0.040 0.000 2.690 107 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.686 107 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.686 107 G C 0.132 175.005 174.900 -0.045 0.000 1.277 107 G CA 0.021 45.091 45.100 -0.049 0.000 0.799 107 G HN 0.555 nan 8.290 nan 0.000 0.613 108 E N -0.266 119.908 120.200 -0.043 0.000 2.023 108 E HA -0.189 4.160 4.350 -0.001 0.000 0.196 108 E C 2.229 178.798 176.600 -0.051 0.000 1.003 108 E CA 2.412 58.789 56.400 -0.039 0.000 0.809 108 E CB -0.527 29.149 29.700 -0.039 0.000 0.755 108 E HN 0.596 nan 8.360 nan 0.000 0.449 109 T N 0.388 114.907 114.554 -0.059 0.000 2.674 109 T HA -0.092 4.258 4.350 -0.001 0.000 0.265 109 T C 1.857 176.492 174.700 -0.108 0.000 1.039 109 T CA 1.519 63.575 62.100 -0.073 0.000 1.150 109 T CB -0.874 67.955 68.868 -0.065 0.000 0.864 109 T HN 0.502 nan 8.240 nan 0.000 0.427 110 G N 0.764 109.500 108.800 -0.106 0.000 2.469 110 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.220 110 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.220 110 G C 1.669 176.429 174.900 -0.233 0.000 1.136 110 G CA 0.975 45.984 45.100 -0.151 0.000 0.759 110 G HN 0.446 nan 8.290 nan 0.000 0.562 111 V N 0.968 120.802 119.914 -0.133 0.000 2.446 111 V HA 0.085 4.205 4.120 -0.001 0.000 0.244 111 V C 3.157 179.224 176.094 -0.045 0.000 1.039 111 V CA 1.565 63.833 62.300 -0.054 0.000 1.045 111 V CB -0.345 31.480 31.823 0.002 0.000 0.681 111 V HN 0.440 nan 8.190 nan 0.000 0.459 112 A N 0.474 123.255 122.820 -0.064 0.000 2.225 112 A HA -0.009 4.310 4.320 -0.001 0.000 0.215 112 A C 2.176 179.711 177.584 -0.082 0.000 1.164 112 A CA 1.328 53.343 52.037 -0.037 0.000 0.710 112 A CB -0.810 18.169 19.000 -0.035 0.000 0.780 112 A HN 0.546 nan 8.150 nan 0.000 0.473 113 G N -1.700 106.958 108.800 -0.236 0.000 2.679 113 G HA2 0.041 4.001 3.960 -0.001 0.000 0.212 113 G HA3 0.041 4.001 3.960 -0.001 0.000 0.212 113 G C 0.367 175.105 174.900 -0.271 0.000 1.137 113 G CA 0.092 45.013 45.100 -0.298 0.000 0.787 113 G HN 0.375 nan 8.290 nan 0.000 0.534 114 F N 2.408 122.349 119.950 -0.016 0.000 2.833 114 F HA 0.239 4.765 4.527 -0.001 0.000 0.327 114 F C 2.000 177.790 175.800 -0.018 0.000 1.184 114 F CA -0.912 57.081 58.000 -0.012 0.000 1.328 114 F CB -0.797 38.188 39.000 -0.025 0.000 1.440 114 F HN -0.061 nan 8.300 nan 0.000 0.569 115 T N -0.538 114.099 114.554 0.138 0.000 2.567 115 T HA -0.360 3.989 4.350 -0.001 0.000 0.261 115 T C 2.109 176.846 174.700 0.061 0.000 1.123 115 T CA 2.159 64.302 62.100 0.072 0.000 1.166 115 T CB -0.238 68.656 68.868 0.044 0.000 0.860 115 T HN 0.280 nan 8.240 nan 0.000 0.436 116 N N 0.601 119.341 118.700 0.067 0.000 2.043 116 N HA -0.076 4.663 4.740 -0.001 0.000 0.193 116 N C 2.210 177.721 175.510 0.002 0.000 1.037 116 N CA 1.602 54.671 53.050 0.031 0.000 0.851 116 N CB -0.615 37.899 38.487 0.045 0.000 1.027 116 N HN 0.363 nan 8.380 nan 0.000 0.422 117 S N 0.876 116.582 115.700 0.011 0.000 2.359 117 S HA -0.078 4.392 4.470 -0.001 0.000 0.224 117 S C 2.117 176.670 174.600 -0.079 0.000 1.035 117 S CA 0.887 59.046 58.200 -0.069 0.000 1.018 117 S CB -0.449 62.659 63.200 -0.154 0.000 0.876 117 S HN 0.295 nan 8.310 nan 0.000 0.448 118 L N 0.690 121.899 121.223 -0.023 0.000 2.042 118 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 118 L C 2.812 179.664 176.870 -0.030 0.000 1.076 118 L CA 1.422 56.251 54.840 -0.018 0.000 0.749 118 L CB -0.517 41.564 42.059 0.037 0.000 0.893 118 L HN 0.230 nan 8.230 nan 0.000 0.432 119 R N -0.395 120.090 120.500 -0.025 0.000 2.070 119 R HA -0.170 4.170 4.340 -0.001 0.000 0.233 119 R C 2.352 178.603 176.300 -0.081 0.000 1.137 119 R CA 1.738 57.813 56.100 -0.040 0.000 0.945 119 R CB -0.226 30.055 30.300 -0.032 0.000 0.845 119 R HN 0.149 nan 8.270 nan 0.000 0.430 120 M N 0.314 119.857 119.600 -0.096 0.000 2.108 120 M HA -0.163 4.316 4.480 -0.001 0.000 0.261 120 M C 1.914 178.087 176.300 -0.212 0.000 1.066 120 M CA 1.589 56.797 55.300 -0.153 0.000 1.107 120 M CB -0.265 32.252 32.600 -0.138 0.000 1.356 120 M HN 0.125 nan 8.290 nan 0.000 0.406 121 L N -1.181 119.958 121.223 -0.139 0.000 2.043 121 L HA -0.305 4.035 4.340 -0.001 0.000 0.212 121 L C 2.525 179.322 176.870 -0.121 0.000 1.075 121 L CA 1.709 56.508 54.840 -0.069 0.000 0.752 121 L CB -1.278 40.765 42.059 -0.027 0.000 0.891 121 L HN 0.362 nan 8.230 nan 0.000 0.432 122 Q N 0.221 119.965 119.800 -0.092 0.000 2.096 122 Q HA -0.235 4.105 4.340 -0.001 0.000 0.204 122 Q C 2.167 178.077 176.000 -0.151 0.000 0.982 122 Q CA 1.674 57.432 55.803 -0.075 0.000 0.850 122 Q CB 0.030 28.738 28.738 -0.052 0.000 0.901 122 Q HN 0.571 nan 8.270 nan 0.000 0.422 123 Q N -0.192 119.477 119.800 -0.218 0.000 2.444 123 Q HA 0.002 4.341 4.340 -0.001 0.000 0.206 123 Q C -0.471 175.268 176.000 -0.435 0.000 0.948 123 Q CA 0.361 56.014 55.803 -0.250 0.000 0.946 123 Q CB 0.483 29.099 28.738 -0.204 0.000 1.027 123 Q HN 0.221 nan 8.270 nan 0.000 0.513 124 K N -0.113 119.844 120.400 -0.738 0.000 3.218 124 K HA -0.178 4.142 4.320 -0.001 0.000 0.276 124 K C -0.439 175.289 176.600 -1.453 0.000 1.173 124 K CA 0.452 55.796 56.287 -1.571 0.000 0.812 124 K CB -1.614 30.326 32.500 -0.933 0.000 1.275 124 K HN 0.136 nan 8.250 nan 0.000 0.504 125 R N 0.739 120.712 120.500 -0.879 0.000 4.390 125 R HA 0.127 4.467 4.340 -0.001 0.000 0.229 125 R C 0.930 177.049 176.300 -0.301 0.000 1.674 125 R CA -0.199 55.597 56.100 -0.507 0.000 1.526 125 R CB -0.513 29.623 30.300 -0.274 0.000 1.418 125 R HN 0.312 nan 8.270 nan 0.000 0.790 126 W N 0.213 121.492 121.300 -0.034 0.000 2.283 126 W HA -0.340 4.320 4.660 -0.001 0.000 0.335 126 W C 1.230 177.740 176.519 -0.014 0.000 1.313 126 W CA 1.598 58.932 57.345 -0.019 0.000 1.263 126 W CB -0.435 29.032 29.460 0.012 0.000 1.141 126 W HN 0.378 nan 8.180 nan 0.000 0.468 127 D N -0.664 119.837 120.400 0.168 0.000 2.347 127 D HA -0.079 4.561 4.640 -0.001 0.000 0.215 127 D C 1.533 177.858 176.300 0.041 0.000 0.976 127 D CA 1.102 55.162 54.000 0.099 0.000 0.884 127 D CB -0.527 40.316 40.800 0.072 0.000 0.915 127 D HN 0.354 nan 8.370 nan 0.000 0.526 128 E N 0.405 120.613 120.200 0.013 0.000 2.060 128 E HA 0.013 4.363 4.350 -0.001 0.000 0.189 128 E C 2.218 178.801 176.600 -0.028 0.000 0.974 128 E CA 0.617 57.004 56.400 -0.022 0.000 0.808 128 E CB -0.041 29.628 29.700 -0.052 0.000 0.768 128 E HN 0.295 nan 8.360 nan 0.000 0.453 129 A N 1.692 124.495 122.820 -0.028 0.000 1.892 129 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 129 A C 2.400 179.960 177.584 -0.040 0.000 1.188 129 A CA 2.082 54.086 52.037 -0.056 0.000 0.631 129 A CB -0.858 18.093 19.000 -0.081 0.000 0.822 129 A HN 0.322 nan 8.150 nan 0.000 0.447 130 A N -0.802 122.032 122.820 0.022 0.000 1.908 130 A HA -0.051 4.269 4.320 -0.001 0.000 0.218 130 A C 2.266 179.825 177.584 -0.040 0.000 1.181 130 A CA 1.891 53.948 52.037 0.034 0.000 0.627 130 A CB -1.077 17.972 19.000 0.082 0.000 0.818 130 A HN 0.443 nan 8.150 nan 0.000 0.445 131 V N 1.048 120.940 119.914 -0.036 0.000 2.282 131 V HA -0.360 3.759 4.120 -0.001 0.000 0.249 131 V C 2.267 178.315 176.094 -0.078 0.000 1.057 131 V CA 2.447 64.712 62.300 -0.059 0.000 1.032 131 V CB -1.037 30.765 31.823 -0.036 0.000 0.645 131 V HN 0.687 nan 8.190 nan 0.000 0.447 132 N N -0.034 118.627 118.700 -0.064 0.000 2.058 132 N HA -0.144 4.596 4.740 -0.001 0.000 0.191 132 N C 1.882 177.332 175.510 -0.100 0.000 1.037 132 N CA 1.324 54.336 53.050 -0.064 0.000 0.848 132 N CB -0.252 38.199 38.487 -0.060 0.000 1.021 132 N HN 0.357 nan 8.380 nan 0.000 0.422 133 L N 0.963 122.104 121.223 -0.138 0.000 2.187 133 L HA -0.117 4.223 4.340 -0.001 0.000 0.213 133 L C 2.191 179.019 176.870 -0.070 0.000 1.100 133 L CA 0.511 55.263 54.840 -0.146 0.000 0.765 133 L CB -0.458 41.603 42.059 0.003 0.000 0.904 133 L HN 0.233 nan 8.230 nan 0.000 0.437 134 A N -1.002 121.687 122.820 -0.218 0.000 2.235 134 A HA -0.042 4.278 4.320 -0.001 0.000 0.208 134 A C 1.930 179.376 177.584 -0.230 0.000 1.172 134 A CA 0.585 52.312 52.037 -0.515 0.000 0.786 134 A CB -0.138 18.464 19.000 -0.662 0.000 0.804 134 A HN 0.212 nan 8.150 nan 0.000 0.479 135 K N 0.579 120.948 120.400 -0.051 0.000 2.354 135 K HA 0.074 4.393 4.320 -0.001 0.000 0.194 135 K C 0.841 177.524 176.600 0.139 0.000 1.038 135 K CA 0.588 56.899 56.287 0.041 0.000 1.052 135 K CB 0.166 32.688 32.500 0.036 0.000 0.861 135 K HN 0.574 nan 8.250 nan 0.000 0.535 136 S N 1.030 116.847 115.700 0.196 0.000 2.584 136 S HA 0.133 4.603 4.470 -0.001 0.000 0.270 136 S C 1.201 175.996 174.600 0.325 0.000 1.346 136 S CA -0.459 57.949 58.200 0.347 0.000 1.018 136 S CB 1.776 65.288 63.200 0.519 0.000 0.899 136 S HN 0.026 nan 8.310 nan 0.000 0.542 137 R N 0.793 121.493 120.500 0.333 0.000 2.073 137 R HA -0.050 4.289 4.340 -0.001 0.000 0.229 137 R C 1.985 178.461 176.300 0.293 0.000 1.120 137 R CA 1.726 57.976 56.100 0.250 0.000 0.967 137 R CB -1.741 28.685 30.300 0.210 0.000 0.862 137 R HN 0.927 nan 8.270 nan 0.000 0.436 138 W N 0.331 121.762 121.300 0.218 0.000 2.331 138 W HA -0.289 4.370 4.660 -0.002 0.000 0.291 138 W C 1.684 178.312 176.519 0.183 0.000 1.214 138 W CA 1.916 59.382 57.345 0.201 0.000 1.228 138 W CB -0.632 28.985 29.460 0.261 0.000 1.135 138 W HN 0.269 nan 8.180 nan 0.000 0.537 139 Y N 1.138 121.362 120.300 -0.127 0.000 2.373 139 Y HA -0.106 4.444 4.550 -0.001 0.000 0.293 139 Y C 2.223 177.969 175.900 -0.257 0.000 1.129 139 Y CA 2.384 60.229 58.100 -0.424 0.000 1.226 139 Y CB -0.934 37.399 38.460 -0.211 0.000 1.000 139 Y HN 0.086 nan 8.280 nan 0.000 0.549 140 N N -0.655 118.008 118.700 -0.061 0.000 2.216 140 N HA -0.179 4.560 4.740 -0.001 0.000 0.183 140 N C 1.765 177.177 175.510 -0.164 0.000 1.017 140 N CA 1.000 53.990 53.050 -0.100 0.000 0.861 140 N CB 0.034 38.535 38.487 0.024 0.000 0.986 140 N HN 0.500 nan 8.380 nan 0.000 0.428 141 Q N -0.334 119.395 119.800 -0.118 0.000 1.935 141 Q HA -0.129 4.210 4.340 -0.001 0.000 0.212 141 Q C 0.265 176.164 176.000 -0.169 0.000 1.008 141 Q CA 1.470 57.221 55.803 -0.086 0.000 0.868 141 Q CB -0.886 27.844 28.738 -0.013 0.000 0.946 141 Q HN 0.298 nan 8.270 nan 0.000 0.418 142 T N -0.919 113.459 114.554 -0.294 0.000 2.963 142 T HA 0.349 4.698 4.350 -0.001 0.000 0.343 142 T C -2.477 171.905 174.700 -0.531 0.000 1.146 142 T CA -1.881 60.033 62.100 -0.310 0.000 1.016 142 T CB 1.804 70.546 68.868 -0.210 0.000 1.046 142 T HN 0.013 nan 8.240 nan 0.000 0.496 143 P HA 0.111 nan 4.420 nan 0.000 0.234 143 P C 1.215 178.227 177.300 -0.479 0.000 1.175 143 P CA 0.257 62.893 63.100 -0.773 0.000 0.801 143 P CB 0.368 31.671 31.700 -0.663 0.000 0.891 144 N N -0.026 118.494 118.700 -0.301 0.000 2.250 144 N HA -0.058 4.682 4.740 -0.001 0.000 0.181 144 N C 1.896 177.307 175.510 -0.166 0.000 1.017 144 N CA 0.666 53.600 53.050 -0.194 0.000 0.866 144 N CB -0.093 38.310 38.487 -0.139 0.000 0.985 144 N HN 0.045 nan 8.380 nan 0.000 0.429 145 R N 0.595 120.997 120.500 -0.162 0.000 2.153 145 R HA 0.087 4.427 4.340 -0.001 0.000 0.218 145 R C 1.621 177.872 176.300 -0.083 0.000 1.072 145 R CA 0.832 56.890 56.100 -0.070 0.000 0.990 145 R CB 0.088 30.396 30.300 0.014 0.000 0.889 145 R HN 0.090 nan 8.270 nan 0.000 0.452 146 A N 0.324 122.955 122.820 -0.316 0.000 2.081 146 A HA 0.024 4.344 4.320 -0.001 0.000 0.214 146 A C 1.770 179.350 177.584 -0.007 0.000 1.158 146 A CA 0.388 52.185 52.037 -0.400 0.000 0.724 146 A CB 0.060 18.381 19.000 -1.132 0.000 0.826 146 A HN 0.179 nan 8.150 nan 0.000 0.463 147 K N 0.065 120.452 120.400 -0.022 0.000 2.002 147 K HA -0.114 4.205 4.320 -0.001 0.000 0.209 147 K C 2.251 178.874 176.600 0.037 0.000 1.048 147 K CA 1.634 57.972 56.287 0.086 0.000 0.930 147 K CB -0.185 32.321 32.500 0.011 0.000 0.714 147 K HN 0.368 nan 8.250 nan 0.000 0.438 148 R N 0.437 120.914 120.500 -0.038 0.000 2.091 148 R HA -0.122 4.217 4.340 -0.001 0.000 0.238 148 R C 2.313 178.651 176.300 0.063 0.000 1.136 148 R CA 1.401 57.446 56.100 -0.091 0.000 0.959 148 R CB -0.635 29.447 30.300 -0.364 0.000 0.856 148 R HN 0.032 nan 8.270 nan 0.000 0.437 149 V N 1.667 121.659 119.914 0.129 0.000 2.219 149 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 149 V C 2.322 178.377 176.094 -0.064 0.000 1.053 149 V CA 2.048 64.393 62.300 0.076 0.000 1.009 149 V CB -0.477 31.534 31.823 0.312 0.000 0.636 149 V HN 0.222 nan 8.190 nan 0.000 0.445 150 I N -0.218 120.459 120.570 0.179 0.000 2.127 150 I HA -0.273 3.897 4.170 -0.001 0.000 0.241 150 I C 2.625 178.836 176.117 0.156 0.000 1.075 150 I CA 2.131 63.597 61.300 0.277 0.000 1.334 150 I CB -0.733 37.402 38.000 0.225 0.000 1.040 150 I HN 0.314 nan 8.210 nan 0.000 0.405 151 T N -0.000 114.602 114.554 0.081 0.000 2.653 151 T HA -0.236 4.113 4.350 -0.001 0.000 0.268 151 T C 1.821 176.519 174.700 -0.005 0.000 1.035 151 T CA 2.295 64.417 62.100 0.037 0.000 1.154 151 T CB -0.474 68.402 68.868 0.014 0.000 0.862 151 T HN 0.421 nan 8.240 nan 0.000 0.441 152 T N 0.897 115.417 114.554 -0.057 0.000 2.951 152 T HA 0.090 4.439 4.350 -0.001 0.000 0.268 152 T C 1.569 176.124 174.700 -0.243 0.000 1.073 152 T CA 0.656 62.652 62.100 -0.172 0.000 1.134 152 T CB -0.413 68.325 68.868 -0.216 0.000 0.884 152 T HN 0.403 nan 8.240 nan 0.000 0.479 153 F N 1.015 120.890 119.950 -0.125 0.000 2.325 153 F HA 0.087 4.614 4.527 -0.001 0.000 0.299 153 F C 2.731 178.373 175.800 -0.263 0.000 1.090 153 F CA 0.360 58.237 58.000 -0.205 0.000 1.392 153 F CB -0.023 38.964 39.000 -0.023 0.000 1.053 153 F HN -0.040 nan 8.300 nan 0.000 0.521 154 R N -0.080 120.468 120.500 0.079 0.000 2.073 154 R HA -0.146 4.194 4.340 -0.001 0.000 0.234 154 R C 2.385 178.642 176.300 -0.073 0.000 1.134 154 R CA 2.129 58.261 56.100 0.052 0.000 0.952 154 R CB -0.581 29.768 30.300 0.081 0.000 0.850 154 R HN 0.340 nan 8.270 nan 0.000 0.433 155 T N -4.352 110.128 114.554 -0.123 0.000 2.901 155 T HA 0.128 4.478 4.350 -0.001 0.000 0.252 155 T C 1.502 176.051 174.700 -0.252 0.000 1.035 155 T CA 0.901 62.914 62.100 -0.144 0.000 1.142 155 T CB 0.251 69.063 68.868 -0.093 0.000 0.869 155 T HN 0.387 nan 8.240 nan 0.000 0.442 156 G N 1.427 110.017 108.800 -0.350 0.000 2.141 156 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.242 156 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.242 156 G C 0.287 174.984 174.900 -0.338 0.000 0.982 156 G CA 0.790 45.652 45.100 -0.396 0.000 0.662 156 G HN 1.332 nan 8.290 nan 0.000 0.527 157 T N -4.602 109.768 114.554 -0.308 0.000 2.838 157 T HA 0.567 4.917 4.350 -0.001 0.000 0.292 157 T C 0.363 174.915 174.700 -0.247 0.000 1.113 157 T CA -0.321 61.633 62.100 -0.242 0.000 1.008 157 T CB 1.273 70.103 68.868 -0.063 0.000 1.259 157 T HN 0.275 nan 8.240 nan 0.000 0.520 158 W N 0.298 121.593 121.300 -0.008 0.000 3.290 158 W HA 0.203 4.863 4.660 -0.001 0.000 0.287 158 W C 1.195 177.777 176.519 0.106 0.000 1.288 158 W CA -0.394 56.977 57.345 0.042 0.000 1.725 158 W CB -0.115 29.344 29.460 -0.002 0.000 1.103 158 W HN 0.743 nan 8.180 nan 0.000 0.670 159 D N 1.119 121.655 120.400 0.226 0.000 2.191 159 D HA -0.294 4.346 4.640 -0.001 0.000 0.190 159 D C 2.175 178.553 176.300 0.129 0.000 1.007 159 D CA 2.286 56.372 54.000 0.143 0.000 0.865 159 D CB -0.816 40.027 40.800 0.072 0.000 0.929 159 D HN 0.199 nan 8.370 nan 0.000 0.447 160 A N -0.534 122.361 122.820 0.125 0.000 2.168 160 A HA -0.128 4.191 4.320 -0.001 0.000 0.215 160 A C 1.243 178.801 177.584 -0.043 0.000 1.152 160 A CA 0.465 52.518 52.037 0.027 0.000 0.716 160 A CB -0.660 18.337 19.000 -0.005 0.000 0.794 160 A HN 0.253 nan 8.150 nan 0.000 0.465 161 Y N -0.437 119.937 120.300 0.122 0.000 2.465 161 Y HA 0.344 4.893 4.550 -0.001 0.000 0.311 161 Y C 0.697 176.627 175.900 0.051 0.000 1.204 161 Y CA 0.546 58.717 58.100 0.118 0.000 1.272 161 Y CB -0.183 38.401 38.460 0.206 0.000 1.083 161 Y HN 0.179 nan 8.280 nan 0.000 0.508 162 K N 0.000 120.445 120.400 0.075 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.307 56.287 0.033 0.000 0.838 162 K CB 0.000 32.532 32.500 0.054 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543