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 1cu3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPMYDS LDAVRRAALI 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 0.000 175.741 176.300 -0.932 0.000 1.140 1 M CA 0.000 54.822 55.300 -0.797 0.000 0.988 1 M CB 0.000 31.901 32.600 -1.164 0.000 1.302 2 N N 1.837 120.071 118.700 -0.777 0.000 3.106 2 N HA 0.440 5.179 4.740 -0.001 0.000 0.253 2 N C -0.141 175.174 175.510 -0.326 0.000 1.506 2 N CA -0.606 52.172 53.050 -0.453 0.000 0.876 2 N CB 0.291 38.708 38.487 -0.117 0.000 1.452 2 N HN 0.670 nan 8.380 nan 0.000 0.542 3 I N -0.303 120.196 120.570 -0.119 0.000 2.248 3 I HA -0.084 4.086 4.170 -0.001 0.000 0.248 3 I C 1.137 177.059 176.117 -0.324 0.000 1.107 3 I CA 1.528 62.703 61.300 -0.209 0.000 1.373 3 I CB -0.474 37.368 38.000 -0.264 0.000 1.055 3 I HN 0.589 nan 8.210 nan 0.000 0.418 4 F N 0.957 120.831 119.950 -0.127 0.000 2.084 4 F HA -0.165 4.362 4.527 -0.001 0.000 0.296 4 F C 2.530 178.384 175.800 0.090 0.000 1.111 4 F CA 1.915 59.905 58.000 -0.017 0.000 1.224 4 F CB -0.802 38.164 39.000 -0.057 0.000 0.991 4 F HN 0.102 nan 8.300 nan 0.000 0.471 5 E N -0.057 120.214 120.200 0.119 0.000 2.077 5 E HA -0.257 4.093 4.350 -0.001 0.000 0.193 5 E C 2.225 178.772 176.600 -0.088 0.000 0.989 5 E CA 1.316 57.714 56.400 -0.002 0.000 0.800 5 E CB -0.393 29.229 29.700 -0.131 0.000 0.746 5 E HN 0.443 nan 8.360 nan 0.000 0.452 6 M N 0.902 120.366 119.600 -0.227 0.000 2.065 6 M HA -0.213 4.266 4.480 -0.001 0.000 0.259 6 M C 2.184 178.394 176.300 -0.150 0.000 1.069 6 M CA 1.629 56.720 55.300 -0.349 0.000 1.110 6 M CB -0.060 32.302 32.600 -0.397 0.000 1.328 6 M HN 0.108 nan 8.290 nan 0.000 0.405 7 L N -0.472 120.686 121.223 -0.107 0.000 2.156 7 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 7 L C 2.586 179.406 176.870 -0.084 0.000 1.095 7 L CA 0.961 55.733 54.840 -0.113 0.000 0.770 7 L CB -0.520 41.379 42.059 -0.267 0.000 0.914 7 L HN 0.346 nan 8.230 nan 0.000 0.439 8 R N 0.612 121.097 120.500 -0.024 0.000 2.152 8 R HA -0.127 4.213 4.340 -0.001 0.000 0.232 8 R C 2.026 178.296 176.300 -0.049 0.000 1.117 8 R CA 1.376 57.405 56.100 -0.119 0.000 0.981 8 R CB -0.263 30.009 30.300 -0.047 0.000 0.870 8 R HN 0.281 nan 8.270 nan 0.000 0.451 9 I N 0.244 120.824 120.570 0.017 0.000 2.333 9 I HA -0.191 3.978 4.170 -0.001 0.000 0.246 9 I C 1.334 177.506 176.117 0.090 0.000 1.106 9 I CA 1.240 62.584 61.300 0.073 0.000 1.411 9 I CB -0.154 37.949 38.000 0.172 0.000 1.082 9 I HN 0.168 nan 8.210 nan 0.000 0.420 10 D N 0.445 120.920 120.400 0.126 0.000 2.224 10 D HA -0.121 4.518 4.640 -0.001 0.000 0.205 10 D C 1.911 178.267 176.300 0.093 0.000 0.965 10 D CA 1.023 55.104 54.000 0.134 0.000 0.852 10 D CB 0.024 40.937 40.800 0.188 0.000 0.947 10 D HN 0.368 nan 8.370 nan 0.000 0.494 11 E N -0.107 120.124 120.200 0.052 0.000 2.447 11 E HA 0.231 4.580 4.350 -0.001 0.000 0.204 11 E C 1.340 177.954 176.600 0.023 0.000 0.977 11 E CA 0.350 56.794 56.400 0.075 0.000 0.950 11 E CB 1.013 30.772 29.700 0.098 0.000 0.975 11 E HN 0.158 nan 8.360 nan 0.000 0.496 12 G N 1.875 110.656 108.800 -0.032 0.000 2.752 12 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.234 12 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.234 12 G C -0.816 174.034 174.900 -0.085 0.000 1.367 12 G CA -0.049 45.013 45.100 -0.063 0.000 0.879 12 G HN 0.201 nan 8.290 nan 0.000 0.563 13 L N -0.354 120.816 121.223 -0.088 0.000 2.470 13 L HA 0.868 5.207 4.340 -0.001 0.000 0.268 13 L C -0.257 176.574 176.870 -0.065 0.000 0.964 13 L CA -0.643 54.158 54.840 -0.065 0.000 0.839 13 L CB 1.805 43.826 42.059 -0.064 0.000 1.276 13 L HN 0.828 nan 8.230 nan 0.000 0.403 14 R N 5.623 126.117 120.500 -0.010 0.000 2.538 14 R HA 0.470 4.809 4.340 -0.001 0.000 0.292 14 R C -0.124 176.243 176.300 0.112 0.000 1.008 14 R CA -0.694 55.401 56.100 -0.008 0.000 0.896 14 R CB 1.934 32.103 30.300 -0.218 0.000 1.187 14 R HN 0.742 nan 8.270 nan 0.000 0.440 15 L N 1.509 122.777 121.223 0.075 0.000 2.567 15 L HA 0.122 4.461 4.340 -0.001 0.000 0.225 15 L C 0.626 177.555 176.870 0.098 0.000 1.119 15 L CA 0.548 55.436 54.840 0.081 0.000 0.871 15 L CB -0.227 41.858 42.059 0.045 0.000 1.036 15 L HN 0.403 nan 8.230 nan 0.000 0.459 16 K N 0.541 121.020 120.400 0.131 0.000 2.267 16 K HA 0.463 4.783 4.320 -0.001 0.000 0.246 16 K C -0.316 176.416 176.600 0.220 0.000 0.954 16 K CA -0.648 55.719 56.287 0.133 0.000 0.824 16 K CB 1.750 34.309 32.500 0.099 0.000 1.167 16 K HN -0.140 nan 8.250 nan 0.000 0.431 17 I N 3.975 124.639 120.570 0.157 0.000 2.815 17 I HA 0.012 4.182 4.170 -0.001 0.000 0.291 17 I C -0.254 176.031 176.117 0.280 0.000 1.209 17 I CA 0.439 61.833 61.300 0.157 0.000 1.431 17 I CB -0.075 37.953 38.000 0.046 0.000 1.351 17 I HN 0.731 nan 8.210 nan 0.000 0.585 18 Y N 3.845 124.260 120.300 0.192 0.000 2.689 18 Y HA 0.612 5.161 4.550 -0.001 0.000 0.333 18 Y C -1.225 174.785 175.900 0.183 0.000 1.190 18 Y CA -1.512 56.694 58.100 0.177 0.000 1.063 18 Y CB 0.965 39.484 38.460 0.098 0.000 1.294 18 Y HN 0.221 nan 8.280 nan 0.000 0.466 19 K N 2.203 122.715 120.400 0.187 0.000 2.185 19 K HA 0.211 4.531 4.320 -0.001 0.000 0.269 19 K C -1.039 175.619 176.600 0.097 0.000 0.987 19 K CA -0.687 55.579 56.287 -0.035 0.000 0.865 19 K CB 1.416 33.852 32.500 -0.107 0.000 1.090 19 K HN 0.885 nan 8.250 nan 0.000 0.450 20 D N 0.449 120.826 120.400 -0.039 0.000 2.425 20 D HA -0.058 4.581 4.640 -0.001 0.000 0.274 20 D C 1.146 177.442 176.300 -0.008 0.000 1.242 20 D CA -0.186 53.855 54.000 0.067 0.000 1.060 20 D CB -0.029 40.809 40.800 0.065 0.000 1.112 20 D HN 0.512 nan 8.370 nan 0.000 0.561 21 T N -3.639 110.923 114.554 0.014 0.000 3.072 21 T HA -0.050 4.299 4.350 -0.001 0.000 0.266 21 T C 0.966 175.604 174.700 -0.102 0.000 1.127 21 T CA 0.663 62.750 62.100 -0.022 0.000 1.107 21 T CB -0.182 68.697 68.868 0.019 0.000 0.910 21 T HN 0.375 nan 8.240 nan 0.000 0.513 22 E N 0.664 120.733 120.200 -0.217 0.000 2.460 22 E HA 0.260 4.610 4.350 -0.001 0.000 0.200 22 E C 1.493 177.707 176.600 -0.643 0.000 1.011 22 E CA 0.549 56.704 56.400 -0.408 0.000 0.912 22 E CB 0.532 29.914 29.700 -0.531 0.000 0.953 22 E HN 0.683 nan 8.360 nan 0.000 0.494 23 G N 1.321 109.809 108.800 -0.519 0.000 2.130 23 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.216 23 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.216 23 G C -0.195 174.392 174.900 -0.522 0.000 0.999 23 G CA -0.171 44.658 45.100 -0.451 0.000 0.686 23 G HN 0.229 nan 8.290 nan 0.000 0.515 24 Y N -0.711 119.460 120.300 -0.214 0.000 2.352 24 Y HA 0.566 5.115 4.550 -0.001 0.000 0.326 24 Y C 0.964 176.681 175.900 -0.306 0.000 1.166 24 Y CA -1.373 56.572 58.100 -0.258 0.000 1.182 24 Y CB 0.848 39.226 38.460 -0.136 0.000 1.216 24 Y HN 0.166 nan 8.280 nan 0.000 0.474 25 Y N 1.860 122.214 120.300 0.089 0.000 2.569 25 Y HA 0.123 4.672 4.550 -0.001 0.000 0.332 25 Y C 0.447 176.258 175.900 -0.148 0.000 1.120 25 Y CA 0.384 58.450 58.100 -0.056 0.000 1.416 25 Y CB 0.396 38.843 38.460 -0.021 0.000 1.210 25 Y HN 0.549 nan 8.280 nan 0.000 0.528 26 T N 4.813 119.248 114.554 -0.198 0.000 2.865 26 T HA 0.680 5.029 4.350 -0.001 0.000 0.294 26 T C -1.136 173.284 174.700 -0.467 0.000 1.119 26 T CA -0.726 61.147 62.100 -0.379 0.000 1.007 26 T CB 2.098 70.589 68.868 -0.628 0.000 1.225 26 T HN 0.538 nan 8.240 nan 0.000 0.515 27 I N -0.808 119.685 120.570 -0.129 0.000 3.263 27 I HA 0.545 4.715 4.170 -0.001 0.000 0.314 27 I C 0.724 177.020 176.117 0.299 0.000 1.269 27 I CA 0.143 61.537 61.300 0.157 0.000 0.942 27 I CB 1.574 39.660 38.000 0.142 0.000 1.305 27 I HN 0.884 nan 8.210 nan 0.000 0.474 28 G N 3.352 112.321 108.800 0.282 0.000 2.622 28 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.307 28 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.307 28 G C -0.116 174.894 174.900 0.183 0.000 1.226 28 G CA 0.569 45.784 45.100 0.191 0.000 0.997 28 G HN 0.672 nan 8.290 nan 0.000 0.551 29 I N 2.580 123.218 120.570 0.114 0.000 2.318 29 I HA 0.485 4.655 4.170 -0.001 0.000 0.285 29 I C 1.370 177.636 176.117 0.247 0.000 1.127 29 I CA 0.974 62.270 61.300 -0.007 0.000 1.243 29 I CB 0.370 38.040 38.000 -0.549 0.000 1.498 29 I HN 1.698 nan 8.210 nan 0.000 0.535 30 G N 2.880 111.882 108.800 0.336 0.000 2.179 30 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.257 30 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.257 30 G C 0.226 175.278 174.900 0.253 0.000 1.010 30 G CA 0.059 45.393 45.100 0.389 0.000 0.736 30 G HN 0.721 nan 8.290 nan 0.000 0.513 31 H N -0.283 118.871 119.070 0.141 0.000 3.004 31 H HA 0.516 5.072 4.556 -0.001 0.000 0.267 31 H C 0.686 176.002 175.328 -0.019 0.000 1.165 31 H CA -0.762 55.307 56.048 0.035 0.000 1.450 31 H CB 0.344 30.156 29.762 0.084 0.000 1.488 31 H HN 0.383 nan 8.280 nan 0.000 0.478 32 L N 5.715 126.697 121.223 -0.401 0.000 2.462 32 L HA 0.062 4.402 4.340 -0.001 0.000 0.272 32 L C -0.091 176.586 176.870 -0.322 0.000 1.166 32 L CA 0.425 55.096 54.840 -0.282 0.000 0.880 32 L CB 0.260 42.187 42.059 -0.220 0.000 1.142 32 L HN 0.854 nan 8.230 nan 0.000 0.473 33 L N 3.222 124.374 121.223 -0.119 0.000 2.145 33 L HA 0.197 4.537 4.340 -0.001 0.000 0.201 33 L C 0.931 177.768 176.870 -0.055 0.000 1.075 33 L CA 0.934 55.746 54.840 -0.046 0.000 0.773 33 L CB -0.156 41.931 42.059 0.047 0.000 0.936 33 L HN 0.812 nan 8.230 nan 0.000 0.451 34 T N -2.108 112.429 114.554 -0.028 0.000 2.885 34 T HA 0.218 4.568 4.350 -0.001 0.000 0.322 34 T C -0.265 174.355 174.700 -0.133 0.000 1.387 34 T CA -0.652 61.413 62.100 -0.058 0.000 1.041 34 T CB 1.713 70.593 68.868 0.020 0.000 1.287 34 T HN -0.056 nan 8.240 nan 0.000 0.491 35 K N 1.080 121.311 120.400 -0.282 0.000 2.404 35 K HA 0.218 4.537 4.320 -0.001 0.000 0.194 35 K C 0.916 177.413 176.600 -0.170 0.000 1.023 35 K CA -0.034 55.905 56.287 -0.580 0.000 1.094 35 K CB 0.326 32.404 32.500 -0.703 0.000 0.841 35 K HN 0.543 nan 8.250 nan 0.000 0.523 36 S N 0.572 116.259 115.700 -0.021 0.000 2.652 36 S HA 0.255 4.725 4.470 -0.001 0.000 0.270 36 S C -2.067 172.639 174.600 0.177 0.000 1.243 36 S CA -1.331 56.908 58.200 0.065 0.000 0.999 36 S CB 1.022 64.248 63.200 0.043 0.000 0.973 36 S HN -0.154 nan 8.310 nan 0.000 0.544 37 P HA 0.218 nan 4.420 nan 0.000 0.249 37 P C -0.103 177.371 177.300 0.289 0.000 1.229 37 P CA 0.117 63.346 63.100 0.215 0.000 0.788 37 P CB 0.096 31.869 31.700 0.122 0.000 1.072 38 S N 0.510 116.328 115.700 0.197 0.000 2.475 38 S HA 0.211 4.680 4.470 -0.001 0.000 0.281 38 S C 0.968 175.554 174.600 -0.023 0.000 1.198 38 S CA -0.580 57.678 58.200 0.097 0.000 1.063 38 S CB 0.183 63.406 63.200 0.038 0.000 0.972 38 S HN -0.103 nan 8.310 nan 0.000 0.486 39 L N 5.826 126.966 121.223 -0.139 0.000 2.465 39 L HA 0.128 4.467 4.340 -0.001 0.000 0.224 39 L C 1.636 178.354 176.870 -0.253 0.000 1.145 39 L CA 1.481 56.056 54.840 -0.442 0.000 0.834 39 L CB -0.374 41.461 42.059 -0.375 0.000 0.944 39 L HN 0.598 nan 8.230 nan 0.000 0.451 40 N N -0.197 118.428 118.700 -0.124 0.000 2.290 40 N HA -0.002 4.738 4.740 -0.001 0.000 0.179 40 N C 1.837 177.305 175.510 -0.069 0.000 1.016 40 N CA 1.212 54.213 53.050 -0.081 0.000 0.871 40 N CB -0.126 38.336 38.487 -0.043 0.000 0.987 40 N HN 0.452 nan 8.380 nan 0.000 0.431 41 A N 1.114 123.902 122.820 -0.054 0.000 1.933 41 A HA 0.018 4.337 4.320 -0.001 0.000 0.218 41 A C 2.331 179.888 177.584 -0.045 0.000 1.175 41 A CA 1.848 53.867 52.037 -0.030 0.000 0.628 41 A CB -0.659 18.342 19.000 0.002 0.000 0.814 41 A HN 0.302 nan 8.150 nan 0.000 0.444 42 A N -0.360 122.399 122.820 -0.101 0.000 1.898 42 A HA -0.116 4.204 4.320 -0.001 0.000 0.216 42 A C 2.097 179.624 177.584 -0.096 0.000 1.181 42 A CA 1.812 53.780 52.037 -0.115 0.000 0.620 42 A CB -0.374 18.437 19.000 -0.314 0.000 0.819 42 A HN 0.511 nan 8.150 nan 0.000 0.442 43 K N -0.554 119.775 120.400 -0.118 0.000 2.097 43 K HA -0.059 4.260 4.320 -0.001 0.000 0.205 43 K C 2.424 179.001 176.600 -0.038 0.000 1.050 43 K CA 1.286 57.529 56.287 -0.074 0.000 0.938 43 K CB -0.157 32.297 32.500 -0.076 0.000 0.718 43 K HN 0.403 nan 8.250 nan 0.000 0.442 44 S N 0.480 116.159 115.700 -0.035 0.000 2.345 44 S HA -0.117 4.353 4.470 -0.001 0.000 0.220 44 S C 1.692 176.288 174.600 -0.006 0.000 1.031 44 S CA 1.027 59.216 58.200 -0.018 0.000 0.996 44 S CB -0.079 63.110 63.200 -0.017 0.000 0.882 44 S HN 0.209 nan 8.310 nan 0.000 0.445 45 E N 1.088 121.285 120.200 -0.004 0.000 2.049 45 E HA -0.174 4.176 4.350 -0.001 0.000 0.198 45 E C 2.103 178.721 176.600 0.030 0.000 1.007 45 E CA 1.038 57.447 56.400 0.015 0.000 0.809 45 E CB -0.833 28.878 29.700 0.018 0.000 0.749 45 E HN 0.405 nan 8.360 nan 0.000 0.450 46 L N 1.891 123.128 121.223 0.024 0.000 2.013 46 L HA -0.214 4.126 4.340 -0.001 0.000 0.212 46 L C 1.672 178.551 176.870 0.016 0.000 1.073 46 L CA 2.046 56.905 54.840 0.030 0.000 0.753 46 L CB -0.578 41.492 42.059 0.019 0.000 0.890 46 L HN -0.004 nan 8.230 nan 0.000 0.432 47 D N -0.402 120.001 120.400 0.005 0.000 2.117 47 D HA -0.249 4.390 4.640 -0.001 0.000 0.197 47 D C 2.098 178.401 176.300 0.004 0.000 0.987 47 D CA 1.639 55.640 54.000 0.002 0.000 0.829 47 D CB -0.137 40.661 40.800 -0.003 0.000 0.961 47 D HN 0.462 nan 8.370 nan 0.000 0.460 48 K N 1.021 121.426 120.400 0.007 0.000 2.103 48 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 48 K C 1.958 178.565 176.600 0.013 0.000 1.048 48 K CA 1.427 57.720 56.287 0.009 0.000 0.930 48 K CB -0.021 32.486 32.500 0.011 0.000 0.716 48 K HN 0.022 nan 8.250 nan 0.000 0.444 49 A N 0.912 123.743 122.820 0.019 0.000 1.929 49 A HA -0.034 4.286 4.320 -0.001 0.000 0.216 49 A C 1.969 179.547 177.584 -0.009 0.000 1.176 49 A CA 1.046 53.091 52.037 0.014 0.000 0.628 49 A CB -0.244 18.774 19.000 0.030 0.000 0.816 49 A HN 0.317 nan 8.150 nan 0.000 0.444 50 I N -1.298 119.267 120.570 -0.007 0.000 2.852 50 I HA 0.098 4.267 4.170 -0.001 0.000 0.264 50 I C 1.757 177.871 176.117 -0.004 0.000 1.179 50 I CA 1.361 62.655 61.300 -0.010 0.000 1.480 50 I CB -1.421 36.576 38.000 -0.005 0.000 1.111 50 I HN 0.512 nan 8.210 nan 0.000 0.441 51 G N 2.906 111.705 108.800 -0.001 0.000 2.149 51 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.235 51 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.235 51 G C 0.361 175.261 174.900 0.000 0.000 1.018 51 G CA 0.537 45.637 45.100 0.000 0.000 0.728 51 G HN 0.615 nan 8.290 nan 0.000 0.508 52 R N -2.139 118.361 120.500 0.000 0.000 2.756 52 R HA 0.471 4.811 4.340 -0.001 0.000 0.273 52 R C -1.350 174.950 176.300 -0.000 0.000 1.030 52 R CA -0.907 55.193 56.100 0.000 0.000 0.887 52 R CB 0.078 30.379 30.300 0.001 0.000 1.274 52 R HN 0.006 nan 8.270 nan 0.000 0.461 53 N N 0.691 119.391 118.700 -0.001 0.000 2.439 53 N HA 0.080 4.819 4.740 -0.001 0.000 0.243 53 N C 0.550 176.059 175.510 -0.001 0.000 1.088 53 N CA 0.203 53.252 53.050 -0.002 0.000 0.940 53 N CB 1.586 40.072 38.487 -0.002 0.000 1.180 53 N HN 0.664 nan 8.380 nan 0.000 0.505 54 T N -0.256 114.297 114.554 -0.001 0.000 2.978 54 T HA -0.020 4.330 4.350 -0.001 0.000 0.262 54 T C 0.977 175.678 174.700 0.001 0.000 1.063 54 T CA 0.373 62.475 62.100 0.002 0.000 1.140 54 T CB -0.128 68.743 68.868 0.005 0.000 0.886 54 T HN 0.509 nan 8.240 nan 0.000 0.470 55 N N 0.654 119.352 118.700 -0.004 0.000 2.776 55 N HA -0.140 4.599 4.740 -0.001 0.000 0.250 55 N C 0.897 176.404 175.510 -0.004 0.000 1.112 55 N CA 1.495 54.542 53.050 -0.006 0.000 0.733 55 N CB -1.593 36.893 38.487 -0.002 0.000 1.097 55 N HN 1.187 nan 8.380 nan 0.000 0.558 56 G N -2.633 106.163 108.800 -0.006 0.000 2.162 56 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.260 56 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.260 56 G C -0.096 174.817 174.900 0.022 0.000 0.976 56 G CA 0.477 45.575 45.100 -0.002 0.000 0.655 56 G HN 0.931 nan 8.290 nan 0.000 0.533 57 V N 1.423 121.350 119.914 0.021 0.000 2.638 57 V HA 0.784 4.903 4.120 -0.001 0.000 0.306 57 V C 0.113 176.223 176.094 0.026 0.000 1.052 57 V CA -0.741 61.577 62.300 0.030 0.000 0.885 57 V CB 2.175 34.012 31.823 0.024 0.000 0.999 57 V HN 0.434 nan 8.190 nan 0.000 0.424 58 I N 3.479 124.069 120.570 0.034 0.000 2.785 58 I HA 0.665 4.835 4.170 -0.001 0.000 0.302 58 I C 0.340 176.474 176.117 0.028 0.000 1.069 58 I CA -0.282 61.035 61.300 0.029 0.000 1.045 58 I CB 2.838 40.861 38.000 0.037 0.000 1.236 58 I HN 0.820 nan 8.210 nan 0.000 0.429 59 T N 1.947 116.514 114.554 0.022 0.000 2.849 59 T HA 0.219 4.568 4.350 -0.001 0.000 0.284 59 T C 1.012 175.727 174.700 0.025 0.000 1.004 59 T CA -0.470 61.642 62.100 0.020 0.000 1.021 59 T CB 1.427 70.303 68.868 0.014 0.000 1.013 59 T HN 0.766 nan 8.240 nan 0.000 0.527 60 K N 0.587 121.000 120.400 0.022 0.000 2.103 60 K HA -0.209 4.111 4.320 -0.001 0.000 0.207 60 K C 1.511 178.131 176.600 0.033 0.000 1.048 60 K CA 2.205 58.508 56.287 0.025 0.000 0.930 60 K CB -0.489 32.021 32.500 0.017 0.000 0.716 60 K HN 0.738 nan 8.250 nan 0.000 0.444 61 D N 0.236 120.651 120.400 0.025 0.000 2.092 61 D HA -0.151 4.488 4.640 -0.001 0.000 0.193 61 D C 1.782 178.102 176.300 0.032 0.000 0.994 61 D CA 1.549 55.564 54.000 0.025 0.000 0.828 61 D CB 0.099 40.907 40.800 0.014 0.000 0.963 61 D HN 0.309 nan 8.370 nan 0.000 0.450 62 E N 0.207 120.423 120.200 0.026 0.000 2.085 62 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 62 E C 2.131 178.750 176.600 0.032 0.000 0.994 62 E CA 0.989 57.401 56.400 0.021 0.000 0.801 62 E CB -0.125 29.583 29.700 0.013 0.000 0.743 62 E HN 0.263 nan 8.360 nan 0.000 0.453 63 A N 1.210 124.057 122.820 0.046 0.000 1.883 63 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 63 A C 1.944 179.607 177.584 0.131 0.000 1.186 63 A CA 1.726 53.805 52.037 0.071 0.000 0.624 63 A CB -0.451 18.587 19.000 0.063 0.000 0.822 63 A HN 0.167 nan 8.150 nan 0.000 0.444 64 E N -0.795 119.484 120.200 0.131 0.000 2.150 64 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 64 E C 2.023 178.740 176.600 0.195 0.000 0.985 64 E CA 1.270 57.795 56.400 0.209 0.000 0.814 64 E CB -0.039 29.744 29.700 0.140 0.000 0.752 64 E HN 0.673 nan 8.360 nan 0.000 0.466 65 K N 0.922 121.387 120.400 0.109 0.000 2.026 65 K HA -0.130 4.190 4.320 -0.001 0.000 0.208 65 K C 1.928 178.582 176.600 0.090 0.000 1.048 65 K CA 1.021 57.353 56.287 0.074 0.000 0.929 65 K CB -0.100 32.420 32.500 0.033 0.000 0.713 65 K HN 0.055 nan 8.250 nan 0.000 0.439 66 L N 0.188 121.450 121.223 0.065 0.000 2.042 66 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 66 L C 2.438 179.433 176.870 0.208 0.000 1.076 66 L CA 1.109 55.949 54.840 0.001 0.000 0.749 66 L CB -0.566 41.384 42.059 -0.182 0.000 0.893 66 L HN 0.245 nan 8.230 nan 0.000 0.432 67 F N 1.560 121.590 119.950 0.134 0.000 2.075 67 F HA -0.226 4.301 4.527 -0.001 0.000 0.297 67 F C 2.460 178.446 175.800 0.309 0.000 1.113 67 F CA 1.545 59.704 58.000 0.265 0.000 1.218 67 F CB -0.610 38.543 39.000 0.256 0.000 0.984 67 F HN 0.105 nan 8.300 nan 0.000 0.472 68 N N 0.545 119.376 118.700 0.219 0.000 2.104 68 N HA -0.210 4.530 4.740 -0.001 0.000 0.190 68 N C 1.875 177.456 175.510 0.118 0.000 1.024 68 N CA 1.668 54.800 53.050 0.135 0.000 0.853 68 N CB -0.566 37.962 38.487 0.068 0.000 1.008 68 N HN 0.526 nan 8.380 nan 0.000 0.424 69 Q N 0.189 120.059 119.800 0.117 0.000 2.084 69 Q HA -0.105 4.235 4.340 -0.001 0.000 0.202 69 Q C 1.123 177.192 176.000 0.115 0.000 0.978 69 Q CA 1.100 56.959 55.803 0.093 0.000 0.844 69 Q CB 0.013 28.793 28.738 0.070 0.000 0.898 69 Q HN 0.334 nan 8.270 nan 0.000 0.426 70 D N -0.212 120.300 120.400 0.186 0.000 2.144 70 D HA -0.111 4.529 4.640 -0.001 0.000 0.200 70 D C 1.934 178.359 176.300 0.209 0.000 0.978 70 D CA 0.803 54.931 54.000 0.214 0.000 0.833 70 D CB -0.082 40.931 40.800 0.354 0.000 0.961 70 D HN 0.036 nan 8.370 nan 0.000 0.470 71 V N 1.016 121.012 119.914 0.138 0.000 2.307 71 V HA -0.218 3.901 4.120 -0.001 0.000 0.245 71 V C 2.110 178.201 176.094 -0.006 0.000 1.045 71 V CA 1.689 63.970 62.300 -0.031 0.000 1.024 71 V CB -0.374 31.129 31.823 -0.533 0.000 0.651 71 V HN 0.073 nan 8.190 nan 0.000 0.449 72 D N 0.245 120.662 120.400 0.028 0.000 2.104 72 D HA -0.165 4.475 4.640 -0.001 0.000 0.194 72 D C 2.165 178.474 176.300 0.016 0.000 0.994 72 D CA 1.677 55.695 54.000 0.029 0.000 0.830 72 D CB -0.198 40.631 40.800 0.047 0.000 0.959 72 D HN 0.369 nan 8.370 nan 0.000 0.452 73 A N 0.492 123.330 122.820 0.030 0.000 1.908 73 A HA -0.052 4.267 4.320 -0.001 0.000 0.218 73 A C 2.360 179.941 177.584 -0.004 0.000 1.181 73 A CA 2.502 54.547 52.037 0.013 0.000 0.627 73 A CB -1.013 17.999 19.000 0.020 0.000 0.818 73 A HN 0.308 nan 8.150 nan 0.000 0.445 74 A N -0.544 122.286 122.820 0.016 0.000 1.877 74 A HA -0.030 4.289 4.320 -0.001 0.000 0.216 74 A C 2.244 179.802 177.584 -0.044 0.000 1.186 74 A CA 1.866 53.910 52.037 0.010 0.000 0.620 74 A CB -1.098 17.957 19.000 0.092 0.000 0.822 74 A HN 0.426 nan 8.150 nan 0.000 0.443 75 V N 0.597 120.478 119.914 -0.056 0.000 2.282 75 V HA -0.302 3.818 4.120 -0.001 0.000 0.249 75 V C 2.760 178.762 176.094 -0.154 0.000 1.057 75 V CA 2.273 64.498 62.300 -0.125 0.000 1.032 75 V CB -0.855 30.922 31.823 -0.077 0.000 0.645 75 V HN 0.496 nan 8.190 nan 0.000 0.447 76 R N 0.341 120.789 120.500 -0.087 0.000 2.096 76 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 76 R C 2.465 178.717 176.300 -0.080 0.000 1.127 76 R CA 1.499 57.554 56.100 -0.075 0.000 0.968 76 R CB -1.334 28.943 30.300 -0.039 0.000 0.861 76 R HN 0.589 nan 8.270 nan 0.000 0.440 77 G N 1.515 110.273 108.800 -0.069 0.000 2.446 77 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.217 77 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.217 77 G C 1.635 176.486 174.900 -0.083 0.000 1.168 77 G CA 0.577 45.640 45.100 -0.061 0.000 0.771 77 G HN 0.201 nan 8.290 nan 0.000 0.551 78 I N 0.446 120.940 120.570 -0.127 0.000 2.163 78 I HA -0.177 3.993 4.170 -0.001 0.000 0.243 78 I C 2.698 178.707 176.117 -0.179 0.000 1.085 78 I CA 0.905 62.102 61.300 -0.171 0.000 1.347 78 I CB -0.139 37.668 38.000 -0.321 0.000 1.044 78 I HN 0.125 nan 8.210 nan 0.000 0.408 79 L N -0.092 120.998 121.223 -0.221 0.000 2.191 79 L HA -0.170 4.169 4.340 -0.001 0.000 0.212 79 L C 2.444 179.267 176.870 -0.078 0.000 1.103 79 L CA 1.174 55.919 54.840 -0.159 0.000 0.769 79 L CB -0.495 41.477 42.059 -0.146 0.000 0.908 79 L HN 0.241 nan 8.230 nan 0.000 0.438 80 R N -0.921 119.538 120.500 -0.067 0.000 2.254 80 R HA 0.051 4.391 4.340 -0.001 0.000 0.195 80 R C 0.818 177.100 176.300 -0.029 0.000 0.957 80 R CA -0.154 55.923 56.100 -0.039 0.000 1.024 80 R CB -0.066 30.214 30.300 -0.033 0.000 0.952 80 R HN 0.228 nan 8.270 nan 0.000 0.484 81 N N 1.104 119.783 118.700 -0.035 0.000 2.458 81 N HA 0.055 4.794 4.740 -0.001 0.000 0.270 81 N C 0.431 175.936 175.510 -0.007 0.000 1.102 81 N CA 0.128 53.166 53.050 -0.020 0.000 0.967 81 N CB 1.657 40.132 38.487 -0.020 0.000 1.078 81 N HN 0.066 nan 8.380 nan 0.000 0.471 82 A N 4.354 127.174 122.820 -0.001 0.000 2.014 82 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 82 A C 1.700 179.292 177.584 0.014 0.000 1.163 82 A CA 1.226 53.267 52.037 0.007 0.000 0.652 82 A CB 0.017 19.020 19.000 0.005 0.000 0.808 82 A HN 0.755 nan 8.150 nan 0.000 0.449 83 K N -0.204 120.204 120.400 0.014 0.000 2.262 83 K HA 0.262 4.581 4.320 -0.001 0.000 0.200 83 K C 1.447 178.066 176.600 0.032 0.000 1.049 83 K CA 0.616 56.915 56.287 0.021 0.000 0.979 83 K CB -0.180 32.331 32.500 0.019 0.000 0.773 83 K HN 0.419 nan 8.250 nan 0.000 0.474 84 L N 0.677 121.917 121.223 0.029 0.000 2.202 84 L HA 0.075 4.414 4.340 -0.001 0.000 0.205 84 L C 2.444 179.359 176.870 0.075 0.000 1.083 84 L CA 0.641 55.508 54.840 0.046 0.000 0.790 84 L CB -0.283 41.788 42.059 0.020 0.000 0.942 84 L HN 0.091 nan 8.230 nan 0.000 0.452 85 K N 0.708 121.134 120.400 0.044 0.000 2.034 85 K HA -0.194 4.126 4.320 -0.001 0.000 0.214 85 K C -0.556 176.120 176.600 0.127 0.000 1.051 85 K CA 2.039 58.365 56.287 0.065 0.000 0.931 85 K CB -0.884 31.633 32.500 0.028 0.000 0.715 85 K HN 0.206 nan 8.250 nan 0.000 0.446 86 P HA -0.142 nan 4.420 nan 0.000 0.223 86 P C 1.412 178.773 177.300 0.102 0.000 1.151 86 P CA 1.081 64.232 63.100 0.085 0.000 0.787 86 P CB -0.041 31.690 31.700 0.052 0.000 0.788 87 M N -1.500 118.170 119.600 0.117 0.000 2.099 87 M HA -0.157 4.322 4.480 -0.001 0.000 0.262 87 M C 2.191 178.585 176.300 0.157 0.000 1.067 87 M CA 1.725 57.097 55.300 0.120 0.000 1.124 87 M CB -1.188 31.479 32.600 0.111 0.000 1.353 87 M HN -0.077 nan 8.290 nan 0.000 0.410 88 Y N 1.489 121.821 120.300 0.053 0.000 2.181 88 Y HA -0.273 4.275 4.550 -0.002 0.000 0.288 88 Y C 1.832 177.763 175.900 0.052 0.000 1.146 88 Y CA 1.962 60.096 58.100 0.056 0.000 1.164 88 Y CB -0.309 38.175 38.460 0.040 0.000 0.982 88 Y HN 0.300 nan 8.280 nan 0.000 0.515 89 D N -0.857 119.645 120.400 0.171 0.000 2.178 89 D HA -0.159 4.480 4.640 -0.001 0.000 0.201 89 D C 2.390 178.700 176.300 0.017 0.000 0.980 89 D CA 1.606 55.657 54.000 0.086 0.000 0.842 89 D CB -0.442 40.426 40.800 0.114 0.000 0.948 89 D HN 0.492 nan 8.370 nan 0.000 0.472 90 S N -0.491 115.230 115.700 0.035 0.000 2.481 90 S HA -0.007 4.463 4.470 -0.001 0.000 0.231 90 S C 1.057 175.683 174.600 0.043 0.000 0.996 90 S CA 0.023 58.247 58.200 0.040 0.000 0.942 90 S CB -0.217 63.015 63.200 0.053 0.000 0.768 90 S HN 0.096 nan 8.310 nan 0.000 0.520 91 L N 2.388 123.607 121.223 -0.006 0.000 2.421 91 L HA 0.433 4.772 4.340 -0.001 0.000 0.263 91 L C 0.251 177.068 176.870 -0.088 0.000 1.122 91 L CA -0.967 53.868 54.840 -0.009 0.000 0.804 91 L CB 0.537 42.574 42.059 -0.037 0.000 1.150 91 L HN 0.305 nan 8.230 nan 0.000 0.457 92 D N 0.291 120.643 120.400 -0.080 0.000 2.377 92 D HA 0.269 4.909 4.640 -0.001 0.000 0.245 92 D C 0.901 177.102 176.300 -0.165 0.000 1.196 92 D CA -0.080 53.855 54.000 -0.109 0.000 0.962 92 D CB 0.975 41.706 40.800 -0.114 0.000 1.127 92 D HN 0.547 nan 8.370 nan 0.000 0.471 93 A N 0.470 123.211 122.820 -0.131 0.000 1.940 93 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 93 A C 2.124 179.608 177.584 -0.166 0.000 1.176 93 A CA 1.676 53.645 52.037 -0.113 0.000 0.631 93 A CB -1.069 17.915 19.000 -0.026 0.000 0.814 93 A HN 0.448 nan 8.150 nan 0.000 0.446 94 V N -0.078 119.660 119.914 -0.293 0.000 2.270 94 V HA -0.259 3.861 4.120 -0.001 0.000 0.245 94 V C 2.566 178.318 176.094 -0.570 0.000 1.043 94 V CA 2.155 64.088 62.300 -0.611 0.000 1.014 94 V CB -0.881 30.463 31.823 -0.798 0.000 0.645 94 V HN 0.528 nan 8.190 nan 0.000 0.447 95 R N -0.081 120.157 120.500 -0.437 0.000 2.139 95 R HA -0.167 4.173 4.340 -0.001 0.000 0.243 95 R C 2.499 178.652 176.300 -0.245 0.000 1.145 95 R CA 1.501 57.395 56.100 -0.344 0.000 0.976 95 R CB -0.400 29.793 30.300 -0.178 0.000 0.866 95 R HN 0.523 nan 8.270 nan 0.000 0.449 96 R N 0.284 120.645 120.500 -0.232 0.000 2.096 96 R HA -0.088 4.251 4.340 -0.001 0.000 0.235 96 R C 2.363 178.625 176.300 -0.063 0.000 1.127 96 R CA 1.335 57.315 56.100 -0.200 0.000 0.968 96 R CB -0.403 29.648 30.300 -0.416 0.000 0.861 96 R HN 0.210 nan 8.270 nan 0.000 0.440 97 A N 1.521 124.265 122.820 -0.126 0.000 1.908 97 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 97 A C 2.420 179.910 177.584 -0.157 0.000 1.181 97 A CA 1.709 53.710 52.037 -0.060 0.000 0.627 97 A CB -0.640 18.415 19.000 0.091 0.000 0.818 97 A HN 0.399 nan 8.150 nan 0.000 0.445 98 A N -0.623 121.968 122.820 -0.381 0.000 1.908 98 A HA -0.072 4.247 4.320 -0.001 0.000 0.218 98 A C 2.137 179.533 177.584 -0.313 0.000 1.181 98 A CA 1.810 53.486 52.037 -0.601 0.000 0.627 98 A CB -0.574 17.502 19.000 -1.541 0.000 0.818 98 A HN 0.655 nan 8.150 nan 0.000 0.445 99 L N 0.007 121.191 121.223 -0.066 0.000 2.056 99 L HA -0.067 4.273 4.340 -0.001 0.000 0.207 99 L C 2.252 179.190 176.870 0.112 0.000 1.078 99 L CA 1.624 56.585 54.840 0.202 0.000 0.749 99 L CB -0.412 41.839 42.059 0.319 0.000 0.901 99 L HN 0.448 nan 8.230 nan 0.000 0.433 100 I N -0.297 120.333 120.570 0.100 0.000 2.208 100 I HA -0.328 3.842 4.170 -0.001 0.000 0.245 100 I C 2.378 178.530 176.117 0.060 0.000 1.097 100 I CA 1.483 62.827 61.300 0.073 0.000 1.363 100 I CB -0.710 37.320 38.000 0.049 0.000 1.051 100 I HN 0.451 nan 8.210 nan 0.000 0.413 101 N N 1.430 120.139 118.700 0.016 0.000 2.061 101 N HA -0.218 4.521 4.740 -0.001 0.000 0.193 101 N C 1.966 177.539 175.510 0.105 0.000 1.030 101 N CA 1.851 54.926 53.050 0.043 0.000 0.856 101 N CB -0.140 38.368 38.487 0.035 0.000 1.023 101 N HN 0.290 nan 8.380 nan 0.000 0.424 102 M N -0.054 119.565 119.600 0.032 0.000 2.117 102 M HA -0.144 4.336 4.480 -0.001 0.000 0.262 102 M C 2.179 178.447 176.300 -0.053 0.000 1.065 102 M CA 1.113 56.356 55.300 -0.096 0.000 1.114 102 M CB -0.073 32.372 32.600 -0.257 0.000 1.361 102 M HN -0.035 nan 8.290 nan 0.000 0.408 103 V N -0.322 119.599 119.914 0.011 0.000 2.343 103 V HA -0.279 3.841 4.120 -0.001 0.000 0.247 103 V C 2.054 178.202 176.094 0.089 0.000 1.051 103 V CA 1.855 64.170 62.300 0.025 0.000 1.036 103 V CB -0.786 31.049 31.823 0.019 0.000 0.654 103 V HN 0.404 nan 8.190 nan 0.000 0.451 104 F N 0.457 120.402 119.950 -0.007 0.000 2.171 104 F HA -0.237 4.289 4.527 -0.001 0.000 0.300 104 F C 2.581 178.407 175.800 0.043 0.000 1.090 104 F CA 2.279 60.295 58.000 0.027 0.000 1.293 104 F CB -0.074 38.959 39.000 0.054 0.000 1.013 104 F HN 0.108 nan 8.300 nan 0.000 0.486 105 Q N 0.032 120.012 119.800 0.300 0.000 2.083 105 Q HA -0.145 4.194 4.340 -0.001 0.000 0.198 105 Q C 1.703 177.759 176.000 0.093 0.000 0.969 105 Q CA 1.743 57.681 55.803 0.226 0.000 0.838 105 Q CB 0.024 28.916 28.738 0.257 0.000 0.900 105 Q HN 0.621 nan 8.270 nan 0.000 0.436 106 M N -2.621 116.995 119.600 0.026 0.000 2.414 106 M HA 0.402 4.882 4.480 -0.001 0.000 0.357 106 M C 0.176 176.468 176.300 -0.013 0.000 1.059 106 M CA 0.294 55.597 55.300 0.006 0.000 0.959 106 M CB 1.402 33.990 32.600 -0.020 0.000 1.522 106 M HN 0.083 nan 8.290 nan 0.000 0.551 107 G N 1.816 110.599 108.800 -0.028 0.000 2.757 107 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.686 107 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.686 107 G C -0.050 174.836 174.900 -0.024 0.000 1.452 107 G CA 0.158 45.239 45.100 -0.033 0.000 0.922 107 G HN 0.627 nan 8.290 nan 0.000 0.588 108 E N -0.089 120.097 120.200 -0.023 0.000 2.097 108 E HA -0.218 4.131 4.350 -0.001 0.000 0.196 108 E C 2.784 179.383 176.600 -0.002 0.000 1.000 108 E CA 2.345 58.735 56.400 -0.017 0.000 0.804 108 E CB -0.135 29.553 29.700 -0.020 0.000 0.740 108 E HN 0.753 nan 8.360 nan 0.000 0.454 109 T N -0.656 113.899 114.554 0.000 0.000 2.622 109 T HA -0.161 4.188 4.350 -0.001 0.000 0.266 109 T C 1.945 176.668 174.700 0.038 0.000 1.047 109 T CA 1.156 63.264 62.100 0.013 0.000 1.159 109 T CB -1.080 67.790 68.868 0.004 0.000 0.863 109 T HN 0.330 nan 8.240 nan 0.000 0.422 110 G N 1.429 110.254 108.800 0.042 0.000 2.514 110 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.217 110 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.217 110 G C 1.738 176.720 174.900 0.137 0.000 1.198 110 G CA 1.201 46.355 45.100 0.089 0.000 0.780 110 G HN 0.447 nan 8.290 nan 0.000 0.565 111 V N 1.748 121.676 119.914 0.023 0.000 2.332 111 V HA -0.153 3.967 4.120 -0.001 0.000 0.248 111 V C 3.350 179.495 176.094 0.086 0.000 1.055 111 V CA 1.989 64.271 62.300 -0.031 0.000 1.038 111 V CB -1.022 30.728 31.823 -0.122 0.000 0.651 111 V HN 0.502 nan 8.190 nan 0.000 0.450 112 A N 0.556 123.414 122.820 0.063 0.000 2.084 112 A HA -0.132 4.187 4.320 -0.001 0.000 0.221 112 A C 2.203 179.843 177.584 0.093 0.000 1.161 112 A CA 1.791 53.866 52.037 0.063 0.000 0.653 112 A CB -0.915 18.105 19.000 0.034 0.000 0.802 112 A HN 0.594 nan 8.150 nan 0.000 0.457 113 G N -2.513 106.368 108.800 0.135 0.000 2.920 113 G HA2 0.200 4.160 3.960 -0.001 0.000 0.208 113 G HA3 0.200 4.160 3.960 -0.001 0.000 0.208 113 G C 0.370 175.298 174.900 0.046 0.000 1.159 113 G CA -0.067 45.079 45.100 0.077 0.000 0.784 113 G HN 0.377 nan 8.290 nan 0.000 0.535 114 F N 2.147 122.075 119.950 -0.038 0.000 2.949 114 F HA 0.151 4.677 4.527 -0.002 0.000 0.291 114 F C 2.419 178.194 175.800 -0.041 0.000 1.214 114 F CA -0.001 57.976 58.000 -0.039 0.000 1.381 114 F CB -0.181 38.776 39.000 -0.072 0.000 1.066 114 F HN 0.116 nan 8.300 nan 0.000 0.520 115 T N -2.723 111.877 114.554 0.077 0.000 2.737 115 T HA -0.271 4.078 4.350 -0.001 0.000 0.269 115 T C 1.977 176.690 174.700 0.022 0.000 1.040 115 T CA 1.888 64.013 62.100 0.040 0.000 1.142 115 T CB -0.151 68.727 68.868 0.016 0.000 0.861 115 T HN 0.221 nan 8.240 nan 0.000 0.456 116 N N 1.403 120.110 118.700 0.011 0.000 2.142 116 N HA 0.008 4.748 4.740 -0.001 0.000 0.186 116 N C 2.299 177.811 175.510 0.005 0.000 1.023 116 N CA 1.477 54.526 53.050 -0.002 0.000 0.852 116 N CB -0.579 37.899 38.487 -0.015 0.000 0.998 116 N HN 0.516 nan 8.380 nan 0.000 0.424 117 S N 1.464 117.187 115.700 0.040 0.000 2.368 117 S HA 0.042 4.511 4.470 -0.001 0.000 0.224 117 S C 2.180 176.761 174.600 -0.033 0.000 1.029 117 S CA 0.565 58.780 58.200 0.026 0.000 0.988 117 S CB -0.272 62.996 63.200 0.113 0.000 0.838 117 S HN 0.235 nan 8.310 nan 0.000 0.462 118 L N 1.658 122.876 121.223 -0.008 0.000 2.046 118 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 118 L C 2.820 179.670 176.870 -0.032 0.000 1.077 118 L CA 1.530 56.352 54.840 -0.030 0.000 0.747 118 L CB -0.605 41.459 42.059 0.007 0.000 0.896 118 L HN 0.347 nan 8.230 nan 0.000 0.432 119 R N 0.709 121.194 120.500 -0.024 0.000 2.096 119 R HA -0.172 4.168 4.340 -0.001 0.000 0.235 119 R C 2.132 178.392 176.300 -0.066 0.000 1.127 119 R CA 1.600 57.679 56.100 -0.036 0.000 0.968 119 R CB -0.307 29.977 30.300 -0.027 0.000 0.861 119 R HN 0.297 nan 8.270 nan 0.000 0.440 120 M N 0.783 120.340 119.600 -0.072 0.000 2.229 120 M HA -0.078 4.401 4.480 -0.001 0.000 0.264 120 M C 2.237 178.441 176.300 -0.159 0.000 1.063 120 M CA 1.379 56.613 55.300 -0.109 0.000 1.114 120 M CB -0.070 32.481 32.600 -0.082 0.000 1.387 120 M HN 0.164 nan 8.290 nan 0.000 0.420 121 L N -0.486 120.674 121.223 -0.105 0.000 2.056 121 L HA -0.240 4.099 4.340 -0.001 0.000 0.207 121 L C 2.593 179.409 176.870 -0.089 0.000 1.078 121 L CA 1.397 56.202 54.840 -0.059 0.000 0.749 121 L CB -0.567 41.468 42.059 -0.040 0.000 0.901 121 L HN 0.366 nan 8.230 nan 0.000 0.433 122 Q N -0.115 119.645 119.800 -0.067 0.000 2.096 122 Q HA -0.264 4.076 4.340 -0.001 0.000 0.204 122 Q C 2.014 177.940 176.000 -0.123 0.000 0.982 122 Q CA 1.580 57.352 55.803 -0.052 0.000 0.850 122 Q CB 0.064 28.785 28.738 -0.030 0.000 0.901 122 Q HN 0.511 nan 8.270 nan 0.000 0.422 123 Q N -0.106 119.588 119.800 -0.177 0.000 2.482 123 Q HA -0.027 4.312 4.340 -0.001 0.000 0.209 123 Q C -0.436 175.330 176.000 -0.389 0.000 0.961 123 Q CA 0.332 56.005 55.803 -0.218 0.000 0.945 123 Q CB 0.325 28.956 28.738 -0.178 0.000 1.012 123 Q HN 0.209 nan 8.270 nan 0.000 0.515 124 K N -0.093 119.910 120.400 -0.662 0.000 3.129 124 K HA -0.208 4.112 4.320 -0.001 0.000 0.273 124 K C -0.735 174.971 176.600 -1.490 0.000 1.123 124 K CA 0.656 56.064 56.287 -1.464 0.000 0.800 124 K CB -1.462 30.540 32.500 -0.830 0.000 1.238 124 K HN 0.252 nan 8.250 nan 0.000 0.492 125 R N 0.367 120.340 120.500 -0.878 0.000 3.171 125 R HA 0.122 4.461 4.340 -0.001 0.000 0.241 125 R C 0.718 176.831 176.300 -0.310 0.000 1.421 125 R CA -0.393 55.403 56.100 -0.507 0.000 1.444 125 R CB -0.302 29.842 30.300 -0.260 0.000 1.247 125 R HN 0.271 nan 8.270 nan 0.000 0.636 126 W N 0.663 121.961 121.300 -0.003 0.000 2.335 126 W HA -0.185 4.475 4.660 0.000 0.000 0.311 126 W C 1.005 177.531 176.519 0.011 0.000 1.213 126 W CA 0.670 58.021 57.345 0.009 0.000 1.274 126 W CB -0.131 29.345 29.460 0.027 0.000 1.148 126 W HN 0.362 nan 8.180 nan 0.000 0.498 127 D N 0.295 120.808 120.400 0.189 0.000 2.144 127 D HA -0.149 4.490 4.640 -0.001 0.000 0.200 127 D C 1.870 178.211 176.300 0.069 0.000 0.978 127 D CA 1.599 55.670 54.000 0.118 0.000 0.833 127 D CB -0.593 40.256 40.800 0.082 0.000 0.961 127 D HN 0.340 nan 8.370 nan 0.000 0.470 128 E N 0.959 121.179 120.200 0.032 0.000 2.047 128 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 128 E C 2.174 178.783 176.600 0.015 0.000 0.987 128 E CA 1.055 57.458 56.400 0.005 0.000 0.799 128 E CB -0.185 29.498 29.700 -0.028 0.000 0.752 128 E HN 0.210 nan 8.360 nan 0.000 0.449 129 A N 1.957 124.792 122.820 0.024 0.000 1.908 129 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 129 A C 2.485 180.104 177.584 0.060 0.000 1.181 129 A CA 1.890 53.944 52.037 0.027 0.000 0.627 129 A CB -0.792 18.224 19.000 0.026 0.000 0.818 129 A HN 0.300 nan 8.150 nan 0.000 0.445 130 A N -0.566 122.312 122.820 0.097 0.000 1.883 130 A HA -0.069 4.251 4.320 -0.001 0.000 0.217 130 A C 2.259 179.868 177.584 0.043 0.000 1.186 130 A CA 1.979 54.079 52.037 0.106 0.000 0.624 130 A CB -1.110 17.961 19.000 0.118 0.000 0.822 130 A HN 0.439 nan 8.150 nan 0.000 0.444 131 V N 1.200 121.125 119.914 0.019 0.000 2.287 131 V HA -0.298 3.822 4.120 -0.001 0.000 0.248 131 V C 2.548 178.626 176.094 -0.027 0.000 1.053 131 V CA 2.276 64.562 62.300 -0.023 0.000 1.027 131 V CB -0.939 30.875 31.823 -0.013 0.000 0.646 131 V HN 0.762 nan 8.190 nan 0.000 0.447 132 N N 0.054 118.760 118.700 0.009 0.000 2.188 132 N HA -0.124 4.616 4.740 -0.001 0.000 0.184 132 N C 1.886 177.450 175.510 0.090 0.000 1.018 132 N CA 1.376 54.442 53.050 0.026 0.000 0.858 132 N CB -0.077 38.424 38.487 0.023 0.000 0.989 132 N HN 0.441 nan 8.380 nan 0.000 0.426 133 L N 0.851 122.163 121.223 0.149 0.000 2.131 133 L HA -0.117 4.223 4.340 -0.001 0.000 0.210 133 L C 2.546 179.593 176.870 0.296 0.000 1.092 133 L CA 1.120 56.170 54.840 0.350 0.000 0.759 133 L CB -0.415 41.880 42.059 0.394 0.000 0.903 133 L HN 0.167 nan 8.230 nan 0.000 0.435 134 A N -0.186 122.613 122.820 -0.035 0.000 2.070 134 A HA -0.149 4.171 4.320 -0.001 0.000 0.220 134 A C 1.396 178.804 177.584 -0.293 0.000 1.159 134 A CA 0.986 52.729 52.037 -0.491 0.000 0.656 134 A CB -0.312 18.198 19.000 -0.817 0.000 0.800 134 A HN 0.272 nan 8.150 nan 0.000 0.453 135 K N 1.583 121.944 120.400 -0.064 0.000 2.502 135 K HA 0.249 4.569 4.320 -0.001 0.000 0.244 135 K C -0.481 176.153 176.600 0.057 0.000 1.249 135 K CA 0.290 56.573 56.287 -0.006 0.000 1.193 135 K CB -0.045 32.443 32.500 -0.020 0.000 1.674 135 K HN 0.511 nan 8.250 nan 0.000 0.302 136 S N -1.452 114.344 115.700 0.160 0.000 2.596 136 S HA 0.311 4.780 4.470 -0.001 0.000 0.270 136 S C 0.562 175.322 174.600 0.266 0.000 1.155 136 S CA -1.208 57.109 58.200 0.194 0.000 0.827 136 S CB 1.804 65.236 63.200 0.387 0.000 1.130 136 S HN 0.435 nan 8.310 nan 0.000 0.467 137 R N -0.267 120.370 120.500 0.227 0.000 2.081 137 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 137 R C 1.913 178.402 176.300 0.315 0.000 1.131 137 R CA 1.983 58.216 56.100 0.221 0.000 0.960 137 R CB -0.553 29.852 30.300 0.175 0.000 0.856 137 R HN 0.782 nan 8.270 nan 0.000 0.436 138 W N 0.863 122.309 121.300 0.244 0.000 2.302 138 W HA -0.333 4.327 4.660 0.000 0.000 0.320 138 W C 1.919 178.589 176.519 0.252 0.000 1.241 138 W CA 2.064 59.573 57.345 0.273 0.000 1.264 138 W CB -1.075 28.642 29.460 0.429 0.000 1.154 138 W HN 0.243 nan 8.180 nan 0.000 0.483 139 Y N 1.524 121.813 120.300 -0.019 0.000 2.224 139 Y HA -0.216 4.334 4.550 -0.000 0.000 0.289 139 Y C 2.098 177.902 175.900 -0.161 0.000 1.146 139 Y CA 2.687 60.596 58.100 -0.318 0.000 1.182 139 Y CB -0.953 37.424 38.460 -0.139 0.000 0.983 139 Y HN 0.055 nan 8.280 nan 0.000 0.524 140 N N -0.715 118.019 118.700 0.055 0.000 2.331 140 N HA -0.146 4.594 4.740 -0.001 0.000 0.180 140 N C 1.599 177.055 175.510 -0.090 0.000 1.019 140 N CA 1.107 54.136 53.050 -0.036 0.000 0.881 140 N CB 0.009 38.547 38.487 0.084 0.000 0.972 140 N HN 0.369 nan 8.380 nan 0.000 0.435 141 Q N -0.558 119.216 119.800 -0.044 0.000 2.165 141 Q HA 0.066 4.405 4.340 -0.001 0.000 0.197 141 Q C 0.617 176.571 176.000 -0.077 0.000 0.952 141 Q CA 1.059 56.845 55.803 -0.029 0.000 0.848 141 Q CB 0.041 28.809 28.738 0.050 0.000 0.931 141 Q HN 0.395 nan 8.270 nan 0.000 0.470 142 T N -1.582 112.893 114.554 -0.132 0.000 3.466 142 T HA 0.292 4.641 4.350 -0.001 0.000 0.297 142 T C -2.287 172.217 174.700 -0.327 0.000 1.640 142 T CA -1.652 60.352 62.100 -0.160 0.000 1.631 142 T CB 1.190 70.033 68.868 -0.042 0.000 0.928 142 T HN -0.125 nan 8.240 nan 0.000 0.688 143 P HA -0.136 nan 4.420 nan 0.000 0.214 143 P C 1.362 178.424 177.300 -0.397 0.000 1.163 143 P CA 1.286 64.019 63.100 -0.611 0.000 0.889 143 P CB 0.160 31.501 31.700 -0.598 0.000 0.790 144 N N -0.251 118.298 118.700 -0.252 0.000 2.069 144 N HA -0.177 4.562 4.740 -0.001 0.000 0.191 144 N C 2.002 177.420 175.510 -0.152 0.000 1.031 144 N CA 1.108 54.054 53.050 -0.172 0.000 0.852 144 N CB -0.887 37.526 38.487 -0.123 0.000 1.018 144 N HN 0.201 nan 8.380 nan 0.000 0.423 145 R N 0.888 121.311 120.500 -0.129 0.000 2.073 145 R HA -0.006 4.334 4.340 -0.001 0.000 0.234 145 R C 2.008 178.267 176.300 -0.068 0.000 1.134 145 R CA 1.379 57.447 56.100 -0.053 0.000 0.952 145 R CB -0.262 30.063 30.300 0.041 0.000 0.850 145 R HN 0.195 nan 8.270 nan 0.000 0.433 146 A N 1.514 124.173 122.820 -0.268 0.000 1.940 146 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 146 A C 1.995 179.476 177.584 -0.172 0.000 1.176 146 A CA 1.693 53.420 52.037 -0.517 0.000 0.631 146 A CB -0.329 17.913 19.000 -1.263 0.000 0.814 146 A HN 0.383 nan 8.150 nan 0.000 0.446 147 K N -0.566 119.773 120.400 -0.102 0.000 2.097 147 K HA -0.130 4.189 4.320 -0.001 0.000 0.206 147 K C 2.266 178.862 176.600 -0.006 0.000 1.049 147 K CA 1.350 57.643 56.287 0.011 0.000 0.933 147 K CB -0.201 32.305 32.500 0.009 0.000 0.717 147 K HN 0.413 nan 8.250 nan 0.000 0.442 148 R N 0.614 121.070 120.500 -0.073 0.000 2.073 148 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 148 R C 2.377 178.707 176.300 0.049 0.000 1.134 148 R CA 1.381 57.390 56.100 -0.152 0.000 0.952 148 R CB -0.598 29.438 30.300 -0.440 0.000 0.850 148 R HN 0.013 nan 8.270 nan 0.000 0.433 149 V N 1.593 121.611 119.914 0.173 0.000 2.295 149 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 149 V C 2.309 178.534 176.094 0.218 0.000 1.049 149 V CA 1.741 64.183 62.300 0.237 0.000 1.024 149 V CB -0.401 31.682 31.823 0.433 0.000 0.648 149 V HN 0.291 nan 8.190 nan 0.000 0.447 150 I N -0.123 120.644 120.570 0.330 0.000 2.286 150 I HA -0.228 3.941 4.170 -0.001 0.000 0.248 150 I C 2.472 178.731 176.117 0.236 0.000 1.115 150 I CA 1.736 63.264 61.300 0.380 0.000 1.392 150 I CB -0.571 37.596 38.000 0.280 0.000 1.065 150 I HN 0.315 nan 8.210 nan 0.000 0.418 151 T N -0.102 114.526 114.554 0.123 0.000 2.867 151 T HA -0.126 4.224 4.350 -0.001 0.000 0.268 151 T C 1.891 176.600 174.700 0.014 0.000 1.057 151 T CA 1.733 63.870 62.100 0.063 0.000 1.136 151 T CB -0.209 68.673 68.868 0.023 0.000 0.874 151 T HN 0.364 nan 8.240 nan 0.000 0.466 152 T N 1.434 115.978 114.554 -0.016 0.000 2.746 152 T HA -0.001 4.349 4.350 -0.001 0.000 0.267 152 T C 1.563 176.122 174.700 -0.234 0.000 1.039 152 T CA 1.054 63.049 62.100 -0.175 0.000 1.142 152 T CB -0.482 68.246 68.868 -0.233 0.000 0.866 152 T HN 0.396 nan 8.240 nan 0.000 0.444 153 F N 0.822 120.708 119.950 -0.106 0.000 2.146 153 F HA 0.031 4.557 4.527 -0.000 0.000 0.298 153 F C 2.809 178.480 175.800 -0.215 0.000 1.096 153 F CA 0.707 58.623 58.000 -0.140 0.000 1.275 153 F CB -0.051 38.971 39.000 0.036 0.000 1.008 153 F HN -0.051 nan 8.300 nan 0.000 0.480 154 R N 0.198 120.771 120.500 0.121 0.000 2.066 154 R HA -0.154 4.185 4.340 -0.001 0.000 0.232 154 R C 2.237 178.460 176.300 -0.127 0.000 1.131 154 R CA 2.088 58.236 56.100 0.079 0.000 0.955 154 R CB -0.439 29.929 30.300 0.114 0.000 0.851 154 R HN 0.338 nan 8.270 nan 0.000 0.432 155 T N -4.226 110.233 114.554 -0.158 0.000 3.044 155 T HA 0.170 4.520 4.350 -0.001 0.000 0.255 155 T C 1.420 175.927 174.700 -0.323 0.000 1.073 155 T CA 0.640 62.622 62.100 -0.197 0.000 1.125 155 T CB 0.449 69.249 68.868 -0.113 0.000 0.908 155 T HN 0.423 nan 8.240 nan 0.000 0.480 156 G N 1.560 110.106 108.800 -0.423 0.000 2.162 156 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.260 156 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.260 156 G C 0.301 174.963 174.900 -0.397 0.000 0.976 156 G CA 0.910 45.734 45.100 -0.459 0.000 0.655 156 G HN 1.252 nan 8.290 nan 0.000 0.533 157 T N -4.207 110.143 114.554 -0.340 0.000 2.910 157 T HA 0.577 4.926 4.350 -0.001 0.000 0.287 157 T C 0.430 174.949 174.700 -0.301 0.000 1.050 157 T CA -0.356 61.572 62.100 -0.288 0.000 1.011 157 T CB 1.330 70.138 68.868 -0.099 0.000 1.195 157 T HN 0.320 nan 8.240 nan 0.000 0.540 158 W N 0.379 121.679 121.300 -0.001 0.000 3.400 158 W HA 0.242 4.902 4.660 -0.000 0.000 0.347 158 W C 0.942 177.525 176.519 0.108 0.000 1.218 158 W CA -0.571 56.810 57.345 0.060 0.000 1.837 158 W CB -0.105 29.365 29.460 0.016 0.000 1.067 158 W HN 0.728 nan 8.180 nan 0.000 0.701 159 D N 1.108 121.629 120.400 0.201 0.000 2.149 159 D HA -0.255 4.385 4.640 -0.001 0.000 0.194 159 D C 2.229 178.595 176.300 0.109 0.000 1.001 159 D CA 1.981 56.058 54.000 0.129 0.000 0.849 159 D CB -0.732 40.103 40.800 0.059 0.000 0.939 159 D HN 0.195 nan 8.370 nan 0.000 0.449 160 A N -0.570 122.304 122.820 0.090 0.000 2.172 160 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 160 A C 1.206 178.684 177.584 -0.176 0.000 1.154 160 A CA 0.848 52.840 52.037 -0.074 0.000 0.701 160 A CB -0.592 18.304 19.000 -0.174 0.000 0.789 160 A HN 0.307 nan 8.150 nan 0.000 0.465 161 Y N -0.294 120.072 120.300 0.111 0.000 2.467 161 Y HA 0.250 4.799 4.550 -0.001 0.000 0.250 161 Y C 0.789 176.721 175.900 0.054 0.000 1.155 161 Y CA -0.104 58.051 58.100 0.093 0.000 1.249 161 Y CB 0.326 38.866 38.460 0.133 0.000 1.146 161 Y HN 0.170 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.499 120.400 0.165 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.345 56.287 0.097 0.000 0.838 162 K CB 0.000 32.557 32.500 0.095 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543