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 3gul_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD cEGYYTIGIG HLLTKSPDLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRXAAI DATA SEQUENCE NEVFQMGVTG VAGFTNVLRM LQQKRWDEAA VNLAKSRWYN QcPDRAKRVI 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 0.000 175.817 176.300 -0.805 0.000 1.140 1 M CA 0.000 54.840 55.300 -0.766 0.000 0.988 1 M CB 0.000 31.856 32.600 -1.239 0.000 1.302 2 N N 2.408 120.709 118.700 -0.664 0.000 3.106 2 N HA 0.477 -4.461 4.740 -16.130 0.000 0.253 2 N C -0.138 175.268 175.510 -0.174 0.000 1.506 2 N CA -0.727 52.174 53.050 -0.248 0.000 0.876 2 N CB 0.241 38.712 38.487 -0.027 0.000 1.452 2 N HN 0.529 nan 8.380 nan 0.000 0.542 3 I N -0.331 120.184 120.570 -0.091 0.000 2.208 3 I HA 0.005 -5.503 4.170 -16.130 0.000 0.245 3 I C 1.066 177.006 176.117 -0.296 0.000 1.097 3 I CA 1.442 62.599 61.300 -0.239 0.000 1.363 3 I CB -0.518 37.235 38.000 -0.411 0.000 1.051 3 I HN 0.586 nan 8.210 nan 0.000 0.413 4 F N 1.095 121.022 119.950 -0.038 0.000 2.113 4 F HA -0.134 -5.280 4.527 -16.120 0.000 0.297 4 F C 2.496 178.384 175.800 0.147 0.000 1.103 4 F CA 1.714 59.776 58.000 0.104 0.000 1.248 4 F CB -1.013 38.021 39.000 0.057 0.000 0.999 4 F HN 0.111 nan 8.300 nan 0.000 0.475 5 E N 0.104 120.398 120.200 0.157 0.000 2.077 5 E HA -0.275 -5.603 4.350 -16.130 0.000 0.193 5 E C 2.213 178.773 176.600 -0.066 0.000 0.989 5 E CA 1.483 57.889 56.400 0.009 0.000 0.800 5 E CB -0.446 29.189 29.700 -0.108 0.000 0.746 5 E HN 0.462 nan 8.360 nan 0.000 0.452 6 M N 0.877 120.362 119.600 -0.191 0.000 2.080 6 M HA -0.196 -5.394 4.480 -16.130 0.000 0.260 6 M C 2.164 178.422 176.300 -0.069 0.000 1.068 6 M CA 1.581 56.692 55.300 -0.315 0.000 1.109 6 M CB -0.009 32.375 32.600 -0.360 0.000 1.342 6 M HN 0.102 nan 8.290 nan 0.000 0.405 7 L N -0.554 120.653 121.223 -0.027 0.000 2.156 7 L HA -0.137 -5.475 4.340 -16.130 0.000 0.208 7 L C 2.568 179.406 176.870 -0.053 0.000 1.095 7 L CA 0.829 55.653 54.840 -0.027 0.000 0.770 7 L CB -0.495 41.495 42.059 -0.115 0.000 0.914 7 L HN 0.300 nan 8.230 nan 0.000 0.439 8 R N -0.032 120.442 120.500 -0.044 0.000 2.120 8 R HA -0.126 -5.464 4.340 -16.130 0.000 0.234 8 R C 2.190 178.473 176.300 -0.028 0.000 1.123 8 R CA 1.269 57.297 56.100 -0.120 0.000 0.975 8 R CB -0.284 29.973 30.300 -0.071 0.000 0.866 8 R HN 0.380 nan 8.270 nan 0.000 0.446 9 I N 0.453 121.052 120.570 0.048 0.000 2.233 9 I HA -0.223 -5.730 4.170 -16.130 0.000 0.243 9 I C 1.598 177.784 176.117 0.115 0.000 1.093 9 I CA 1.151 62.514 61.300 0.104 0.000 1.380 9 I CB -0.214 37.919 38.000 0.222 0.000 1.067 9 I HN 0.055 nan 8.210 nan 0.000 0.413 10 D N 0.571 121.070 120.400 0.164 0.000 2.123 10 D HA -0.118 -5.156 4.640 -16.130 0.000 0.200 10 D C 2.047 178.424 176.300 0.128 0.000 0.976 10 D CA 1.125 55.226 54.000 0.169 0.000 0.831 10 D CB -0.051 40.891 40.800 0.237 0.000 0.974 10 D HN 0.329 nan 8.370 nan 0.000 0.469 11 E N 0.303 120.562 120.200 0.099 0.000 2.400 11 E HA 0.160 -5.168 4.350 -16.130 0.000 0.195 11 E C 1.485 178.117 176.600 0.054 0.000 1.012 11 E CA 0.424 56.896 56.400 0.120 0.000 0.875 11 E CB 0.726 30.525 29.700 0.166 0.000 0.859 11 E HN 0.183 nan 8.360 nan 0.000 0.498 12 G N 2.105 110.903 108.800 -0.002 0.000 2.594 12 G HA2 -0.302 -6.020 3.960 -16.130 0.000 0.297 12 G HA3 -0.302 -6.020 3.960 -16.130 0.000 0.297 12 G C -0.355 174.510 174.900 -0.059 0.000 1.273 12 G CA 0.403 45.482 45.100 -0.036 0.000 0.974 12 G HN 0.285 nan 8.290 nan 0.000 0.552 13 L N -0.563 120.624 121.223 -0.059 0.000 2.543 13 L HA 0.819 -4.519 4.340 -16.130 0.000 0.265 13 L C -0.760 176.071 176.870 -0.065 0.000 0.945 13 L CA -0.734 54.077 54.840 -0.049 0.000 0.869 13 L CB 1.976 44.003 42.059 -0.053 0.000 1.294 13 L HN 0.756 nan 8.230 nan 0.000 0.405 14 R N 5.011 125.493 120.500 -0.030 0.000 2.686 14 R HA 0.541 -4.797 4.340 -16.130 0.000 0.286 14 R C -0.130 176.202 176.300 0.052 0.000 0.969 14 R CA -0.603 55.473 56.100 -0.039 0.000 0.898 14 R CB 1.853 32.074 30.300 -0.132 0.000 1.183 14 R HN 0.799 nan 8.270 nan 0.000 0.456 15 L N 1.147 122.394 121.223 0.040 0.000 2.640 15 L HA 0.222 -5.115 4.340 -16.130 0.000 0.230 15 L C 0.546 177.460 176.870 0.074 0.000 1.123 15 L CA 0.303 55.176 54.840 0.054 0.000 0.900 15 L CB 0.143 42.220 42.059 0.029 0.000 1.146 15 L HN 0.449 nan 8.230 nan 0.000 0.484 16 K N 0.055 120.514 120.400 0.098 0.000 2.443 16 K HA 0.488 -4.870 4.320 -16.130 0.000 0.251 16 K C -0.469 176.256 176.600 0.208 0.000 0.972 16 K CA -0.826 55.532 56.287 0.118 0.000 0.833 16 K CB 2.030 34.580 32.500 0.084 0.000 1.317 16 K HN -0.153 nan 8.250 nan 0.000 0.441 17 I N 3.235 123.915 120.570 0.184 0.000 2.752 17 I HA -0.007 -5.515 4.170 -16.130 0.000 0.289 17 I C -0.381 175.934 176.117 0.331 0.000 1.197 17 I CA 0.053 61.490 61.300 0.227 0.000 1.432 17 I CB -0.456 37.622 38.000 0.129 0.000 1.359 17 I HN 0.623 nan 8.210 nan 0.000 0.571 18 Y N 4.207 124.601 120.300 0.157 0.000 2.605 18 Y HA 0.599 -4.532 4.550 -16.135 0.000 0.343 18 Y C -0.822 175.166 175.900 0.146 0.000 1.036 18 Y CA -1.955 56.228 58.100 0.138 0.000 1.065 18 Y CB 0.768 39.281 38.460 0.088 0.000 1.288 18 Y HN 0.273 nan 8.280 nan 0.000 0.481 19 K N 2.790 123.226 120.400 0.059 0.000 2.285 19 K HA 0.148 -5.209 4.320 -16.130 0.000 0.286 19 K C -0.690 175.877 176.600 -0.056 0.000 1.072 19 K CA -0.492 55.718 56.287 -0.128 0.000 0.913 19 K CB 0.486 32.902 32.500 -0.140 0.000 1.067 19 K HN 0.863 nan 8.250 nan 0.000 0.479 20 D N 1.265 121.551 120.400 -0.191 0.000 2.356 20 D HA -0.082 -5.120 4.640 -16.130 0.000 0.258 20 D C 1.171 177.482 176.300 0.018 0.000 1.279 20 D CA -0.449 53.551 54.000 0.000 0.000 1.016 20 D CB 0.138 40.934 40.800 -0.005 0.000 1.107 20 D HN 0.586 nan 8.370 nan 0.000 0.544 21 c N -2.472 116.167 118.600 0.066 0.000 2.472 21 c HA 0.126 -4.982 4.570 -16.130 0.000 0.278 21 c C 1.476 175.544 174.090 -0.036 0.000 1.447 21 c CA -0.200 56.145 56.329 0.026 0.000 1.773 21 c CB -1.318 41.226 42.510 0.057 0.000 1.793 21 c HN 0.563 nan 8.230 nan 0.000 0.544 22 E N 0.736 120.885 120.200 -0.086 0.000 2.474 22 E HA 0.301 -5.027 4.350 -16.130 0.000 0.195 22 E C 1.720 177.964 176.600 -0.592 0.000 1.039 22 E CA 0.500 56.742 56.400 -0.264 0.000 0.881 22 E CB 0.128 29.723 29.700 -0.175 0.000 0.970 22 E HN 0.767 nan 8.360 nan 0.000 0.486 23 G N 1.007 109.560 108.800 -0.412 0.000 2.175 23 G HA2 -0.266 -5.984 3.960 -16.130 0.000 0.244 23 G HA3 -0.266 -5.984 3.960 -16.130 0.000 0.244 23 G C -0.197 174.428 174.900 -0.458 0.000 0.982 23 G CA -0.082 44.769 45.100 -0.414 0.000 0.641 23 G HN 0.169 nan 8.290 nan 0.000 0.527 24 Y N -0.306 119.874 120.300 -0.201 0.000 2.316 24 Y HA 0.659 -4.478 4.550 -16.145 0.000 0.324 24 Y C 0.779 176.508 175.900 -0.285 0.000 1.267 24 Y CA -1.609 56.345 58.100 -0.243 0.000 1.311 24 Y CB 0.376 38.762 38.460 -0.123 0.000 1.267 24 Y HN 0.135 nan 8.280 nan 0.000 0.516 25 Y N 0.620 120.953 120.300 0.056 0.000 2.359 25 Y HA 0.413 -4.713 4.550 -16.128 0.000 0.330 25 Y C 0.411 176.232 175.900 -0.132 0.000 1.143 25 Y CA -0.115 57.950 58.100 -0.057 0.000 1.318 25 Y CB 0.688 39.142 38.460 -0.010 0.000 1.234 25 Y HN 0.501 nan 8.280 nan 0.000 0.522 26 T N 4.299 118.800 114.554 -0.087 0.000 2.853 26 T HA 0.674 -4.654 4.350 -16.130 0.000 0.311 26 T C -1.308 173.379 174.700 -0.022 0.000 1.307 26 T CA -0.688 61.285 62.100 -0.211 0.000 1.019 26 T CB 1.989 70.486 68.868 -0.619 0.000 1.264 26 T HN 0.557 nan 8.240 nan 0.000 0.497 27 I N -0.421 120.267 120.570 0.196 0.000 3.181 27 I HA 0.578 -4.930 4.170 -16.130 0.000 0.311 27 I C 0.664 176.972 176.117 0.318 0.000 1.287 27 I CA 0.299 61.788 61.300 0.315 0.000 0.958 27 I CB 1.631 39.759 38.000 0.213 0.000 1.294 27 I HN 0.944 nan 8.210 nan 0.000 0.467 28 G N 3.558 112.499 108.800 0.235 0.000 2.583 28 G HA2 -0.290 -6.007 3.960 -16.130 0.000 0.292 28 G HA3 -0.290 -6.007 3.960 -16.130 0.000 0.292 28 G C -0.105 174.892 174.900 0.162 0.000 1.203 28 G CA 0.434 45.632 45.100 0.164 0.000 0.987 28 G HN 0.745 nan 8.290 nan 0.000 0.554 29 I N 2.503 123.153 120.570 0.134 0.000 2.318 29 I HA 0.473 -5.034 4.170 -16.130 0.000 0.285 29 I C 1.402 177.715 176.117 0.327 0.000 1.127 29 I CA 0.682 62.011 61.300 0.049 0.000 1.243 29 I CB 0.192 37.933 38.000 -0.432 0.000 1.498 29 I HN 1.743 nan 8.210 nan 0.000 0.535 30 G N 2.986 112.009 108.800 0.372 0.000 2.198 30 G HA2 -0.346 -6.064 3.960 -16.130 0.000 0.260 30 G HA3 -0.346 -6.064 3.960 -16.130 0.000 0.260 30 G C 0.165 175.240 174.900 0.292 0.000 1.025 30 G CA 0.041 45.398 45.100 0.428 0.000 0.769 30 G HN 0.765 nan 8.290 nan 0.000 0.507 31 H N -0.420 118.760 119.070 0.184 0.000 2.934 31 H HA 0.504 -4.615 4.556 -16.126 0.000 0.273 31 H C 0.625 175.964 175.328 0.018 0.000 1.121 31 H CA -0.710 55.381 56.048 0.072 0.000 1.451 31 H CB 0.403 30.227 29.762 0.104 0.000 1.469 31 H HN 0.350 nan 8.280 nan 0.000 0.476 32 L N 6.014 126.982 121.223 -0.424 0.000 2.418 32 L HA 0.083 -5.254 4.340 -16.130 0.000 0.274 32 L C 0.008 176.652 176.870 -0.376 0.000 1.135 32 L CA 0.346 55.001 54.840 -0.307 0.000 0.870 32 L CB 0.299 42.202 42.059 -0.260 0.000 1.154 32 L HN 0.846 nan 8.230 nan 0.000 0.462 33 L N 3.110 124.260 121.223 -0.123 0.000 2.145 33 L HA 0.202 -5.136 4.340 -16.130 0.000 0.201 33 L C 0.866 177.717 176.870 -0.032 0.000 1.075 33 L CA 0.799 55.626 54.840 -0.023 0.000 0.773 33 L CB -0.089 42.010 42.059 0.067 0.000 0.936 33 L HN 0.782 nan 8.230 nan 0.000 0.451 34 T N -2.158 112.393 114.554 -0.005 0.000 2.775 34 T HA 0.193 -5.135 4.350 -16.130 0.000 0.320 34 T C -0.451 174.222 174.700 -0.045 0.000 1.597 34 T CA -0.689 61.400 62.100 -0.018 0.000 1.022 34 T CB 1.401 70.293 68.868 0.040 0.000 1.485 34 T HN -0.088 nan 8.240 nan 0.000 0.494 35 K N 0.989 121.303 120.400 -0.143 0.000 2.404 35 K HA 0.187 -5.171 4.320 -16.130 0.000 0.194 35 K C 0.934 177.578 176.600 0.072 0.000 1.023 35 K CA -0.078 56.071 56.287 -0.231 0.000 1.094 35 K CB 0.338 32.580 32.500 -0.430 0.000 0.841 35 K HN 0.418 nan 8.250 nan 0.000 0.523 36 S N 2.850 118.613 115.700 0.105 0.000 2.562 36 S HA 0.085 -5.123 4.470 -16.130 0.000 0.281 36 S C -1.618 173.139 174.600 0.262 0.000 1.333 36 S CA -1.145 57.144 58.200 0.148 0.000 1.052 36 S CB 0.744 64.010 63.200 0.111 0.000 0.884 36 S HN 0.041 nan 8.310 nan 0.000 0.506 37 P HA 0.136 nan 4.420 nan 0.000 0.253 37 P C -0.426 177.092 177.300 0.363 0.000 1.260 37 P CA 0.086 63.325 63.100 0.232 0.000 0.800 37 P CB -0.117 31.648 31.700 0.109 0.000 1.162 38 D N 0.491 121.063 120.400 0.286 0.000 2.317 38 D HA 0.059 -4.979 4.640 -16.130 0.000 0.234 38 D C 1.085 177.342 176.300 -0.071 0.000 1.112 38 D CA -0.578 53.498 54.000 0.127 0.000 0.840 38 D CB 0.954 41.786 40.800 0.052 0.000 1.078 38 D HN -0.230 nan 8.370 nan 0.000 0.486 39 L N 5.101 126.200 121.223 -0.207 0.000 2.079 39 L HA -0.150 -5.487 4.340 -16.130 0.000 0.210 39 L C 1.335 177.982 176.870 -0.372 0.000 1.081 39 L CA 1.734 56.214 54.840 -0.601 0.000 0.752 39 L CB -0.514 41.373 42.059 -0.287 0.000 0.896 39 L HN 0.396 nan 8.230 nan 0.000 0.433 40 N N 0.096 118.689 118.700 -0.178 0.000 2.270 40 N HA -0.068 -5.006 4.740 -16.130 0.000 0.181 40 N C 1.864 177.315 175.510 -0.097 0.000 1.016 40 N CA 1.353 54.336 53.050 -0.111 0.000 0.870 40 N CB -0.503 37.949 38.487 -0.059 0.000 0.979 40 N HN 0.511 nan 8.380 nan 0.000 0.431 41 A N 1.219 123.986 122.820 -0.088 0.000 1.902 41 A HA 0.005 -5.353 4.320 -16.130 0.000 0.217 41 A C 2.382 179.921 177.584 -0.076 0.000 1.181 41 A CA 1.931 53.934 52.037 -0.056 0.000 0.623 41 A CB -0.856 18.133 19.000 -0.018 0.000 0.818 41 A HN 0.305 nan 8.150 nan 0.000 0.443 42 A N -0.280 122.445 122.820 -0.158 0.000 1.902 42 A HA -0.182 -5.539 4.320 -16.130 0.000 0.217 42 A C 2.112 179.630 177.584 -0.111 0.000 1.181 42 A CA 1.914 53.856 52.037 -0.159 0.000 0.623 42 A CB -0.433 18.334 19.000 -0.389 0.000 0.818 42 A HN 0.555 nan 8.150 nan 0.000 0.443 43 K N 0.330 120.650 120.400 -0.134 0.000 2.057 43 K HA -0.127 -5.485 4.320 -16.130 0.000 0.207 43 K C 2.407 178.984 176.600 -0.039 0.000 1.049 43 K CA 1.618 57.860 56.287 -0.076 0.000 0.931 43 K CB -0.204 32.249 32.500 -0.078 0.000 0.714 43 K HN 0.678 nan 8.250 nan 0.000 0.440 44 S N 1.202 116.878 115.700 -0.039 0.000 2.382 44 S HA -0.132 -5.339 4.470 -16.130 0.000 0.228 44 S C 1.734 176.330 174.600 -0.007 0.000 1.027 44 S CA 0.875 59.063 58.200 -0.020 0.000 0.991 44 S CB -0.181 63.008 63.200 -0.019 0.000 0.823 44 S HN 0.181 nan 8.310 nan 0.000 0.469 45 E N 1.274 121.471 120.200 -0.004 0.000 2.106 45 E HA -0.018 -5.346 4.350 -16.130 0.000 0.192 45 E C 2.024 178.648 176.600 0.040 0.000 0.984 45 E CA 0.725 57.137 56.400 0.019 0.000 0.806 45 E CB -0.600 29.113 29.700 0.023 0.000 0.750 45 E HN 0.495 nan 8.360 nan 0.000 0.458 46 L N 1.766 123.009 121.223 0.033 0.000 2.017 46 L HA -0.178 -5.515 4.340 -16.130 0.000 0.208 46 L C 1.481 178.359 176.870 0.014 0.000 1.073 46 L CA 1.956 56.818 54.840 0.036 0.000 0.745 46 L CB -0.443 41.634 42.059 0.030 0.000 0.894 46 L HN -0.094 nan 8.230 nan 0.000 0.432 47 D N -0.477 119.926 120.400 0.006 0.000 2.144 47 D HA -0.224 -5.261 4.640 -16.130 0.000 0.199 47 D C 2.116 178.417 176.300 0.002 0.000 0.984 47 D CA 1.414 55.415 54.000 0.001 0.000 0.834 47 D CB -0.155 40.644 40.800 -0.002 0.000 0.955 47 D HN 0.385 nan 8.370 nan 0.000 0.465 48 K N 0.410 120.813 120.400 0.006 0.000 2.211 48 K HA -0.021 -5.379 4.320 -16.130 0.000 0.203 48 K C 1.820 178.425 176.600 0.009 0.000 1.050 48 K CA 1.088 57.379 56.287 0.007 0.000 0.945 48 K CB 0.048 32.554 32.500 0.010 0.000 0.732 48 K HN 0.062 nan 8.250 nan 0.000 0.451 49 A N 0.970 123.796 122.820 0.011 0.000 1.898 49 A HA -0.021 -5.379 4.320 -16.130 0.000 0.214 49 A C 1.895 179.465 177.584 -0.024 0.000 1.183 49 A CA 0.905 52.940 52.037 -0.004 0.000 0.622 49 A CB -0.199 18.790 19.000 -0.019 0.000 0.824 49 A HN 0.271 nan 8.150 nan 0.000 0.444 50 I N -1.695 118.864 120.570 -0.019 0.000 2.494 50 I HA 0.153 -5.355 4.170 -16.130 0.000 0.250 50 I C 1.845 177.957 176.117 -0.009 0.000 1.112 50 I CA 1.510 62.800 61.300 -0.018 0.000 1.438 50 I CB -1.736 36.255 38.000 -0.013 0.000 1.111 50 I HN 0.530 nan 8.210 nan 0.000 0.431 51 G N 2.271 111.068 108.800 -0.005 0.000 2.138 51 G HA2 -0.203 -5.921 3.960 -16.130 0.000 0.193 51 G HA3 -0.203 -5.921 3.960 -16.130 0.000 0.193 51 G C 0.278 175.176 174.900 -0.002 0.000 0.998 51 G CA 0.178 45.276 45.100 -0.003 0.000 0.668 51 G HN 0.626 nan 8.290 nan 0.000 0.516 52 R N -1.307 119.192 120.500 -0.002 0.000 2.752 52 R HA 0.547 -4.791 4.340 -16.130 0.000 0.271 52 R C -0.886 175.414 176.300 -0.001 0.000 1.026 52 R CA -1.117 54.982 56.100 -0.001 0.000 0.901 52 R CB 0.384 30.683 30.300 -0.001 0.000 1.243 52 R HN 0.037 nan 8.270 nan 0.000 0.463 53 N N 0.378 119.078 118.700 -0.001 0.000 2.411 53 N HA 0.113 -4.825 4.740 -16.130 0.000 0.259 53 N C -0.080 175.430 175.510 0.001 0.000 1.103 53 N CA -0.245 52.805 53.050 -0.001 0.000 0.954 53 N CB 1.434 39.920 38.487 -0.001 0.000 1.085 53 N HN 0.482 nan 8.380 nan 0.000 0.485 54 C N 2.194 121.495 119.300 0.002 0.000 2.519 54 C HA 0.003 -5.215 4.460 -16.130 0.000 0.281 54 C C 2.135 177.129 174.990 0.007 0.000 1.331 54 C CA 0.212 59.233 59.018 0.006 0.000 1.725 54 C CB -0.774 26.971 27.740 0.009 0.000 2.079 54 C HN 0.727 nan 8.230 nan 0.000 0.496 55 N N 0.621 119.325 118.700 0.006 0.000 2.396 55 N HA 0.071 -4.867 4.740 -16.130 0.000 0.180 55 N C 1.187 176.699 175.510 0.004 0.000 1.028 55 N CA 1.384 54.436 53.050 0.003 0.000 0.893 55 N CB -0.102 38.385 38.487 0.000 0.000 0.967 55 N HN 0.590 nan 8.380 nan 0.000 0.440 56 G N -1.211 107.596 108.800 0.012 0.000 4.750 56 G HA2 0.291 -5.427 3.960 -16.130 0.000 0.266 56 G HA3 0.291 -5.427 3.960 -16.130 0.000 0.266 56 G C -0.925 173.996 174.900 0.035 0.000 1.000 56 G CA -0.137 44.975 45.100 0.021 0.000 0.776 56 G HN 0.010 nan 8.290 nan 0.000 0.357 57 V N 2.684 122.614 119.914 0.028 0.000 2.483 57 V HA 0.569 -4.989 4.120 -16.130 0.000 0.297 57 V C -0.024 176.085 176.094 0.025 0.000 1.027 57 V CA -0.912 61.406 62.300 0.031 0.000 0.855 57 V CB 1.550 33.388 31.823 0.025 0.000 0.995 57 V HN 0.418 nan 8.190 nan 0.000 0.424 58 I N 2.009 122.597 120.570 0.029 0.000 2.822 58 I HA 0.842 -4.666 4.170 -16.130 0.000 0.312 58 I C 0.663 176.792 176.117 0.019 0.000 1.011 58 I CA -0.390 60.923 61.300 0.022 0.000 1.105 58 I CB 2.214 40.228 38.000 0.023 0.000 1.291 58 I HN 0.649 nan 8.210 nan 0.000 0.474 59 T N 0.200 114.763 114.554 0.014 0.000 2.771 59 T HA 0.251 -5.077 4.350 -16.130 0.000 0.290 59 T C 0.798 175.506 174.700 0.014 0.000 1.005 59 T CA -0.288 61.819 62.100 0.012 0.000 0.944 59 T CB 1.309 70.182 68.868 0.008 0.000 1.147 59 T HN 0.866 nan 8.240 nan 0.000 0.534 60 K N -0.292 120.115 120.400 0.011 0.000 2.076 60 K HA -0.087 -5.445 4.320 -16.130 0.000 0.204 60 K C 1.729 178.340 176.600 0.020 0.000 1.051 60 K CA 1.227 57.521 56.287 0.012 0.000 0.949 60 K CB -0.219 32.284 32.500 0.006 0.000 0.726 60 K HN 0.580 nan 8.250 nan 0.000 0.443 61 D N 0.806 121.216 120.400 0.015 0.000 2.178 61 D HA -0.127 -5.165 4.640 -16.130 0.000 0.202 61 D C 1.582 177.896 176.300 0.024 0.000 0.974 61 D CA 1.089 55.100 54.000 0.017 0.000 0.841 61 D CB 0.173 40.978 40.800 0.008 0.000 0.953 61 D HN 0.368 nan 8.370 nan 0.000 0.478 62 E N 0.804 121.016 120.200 0.019 0.000 2.072 62 E HA -0.057 -5.384 4.350 -16.130 0.000 0.190 62 E C 2.183 178.799 176.600 0.027 0.000 0.982 62 E CA 0.717 57.126 56.400 0.016 0.000 0.803 62 E CB 0.010 29.714 29.700 0.006 0.000 0.755 62 E HN 0.129 nan 8.360 nan 0.000 0.453 63 A N 1.485 124.327 122.820 0.037 0.000 1.908 63 A HA -0.268 -5.626 4.320 -16.130 0.000 0.218 63 A C 1.908 179.566 177.584 0.123 0.000 1.181 63 A CA 1.639 53.712 52.037 0.061 0.000 0.627 63 A CB -0.425 18.602 19.000 0.045 0.000 0.818 63 A HN 0.172 nan 8.150 nan 0.000 0.445 64 E N -0.831 119.440 120.200 0.117 0.000 2.208 64 E HA -0.126 -5.454 4.350 -16.130 0.000 0.193 64 E C 2.070 178.777 176.600 0.180 0.000 0.988 64 E CA 0.862 57.375 56.400 0.189 0.000 0.828 64 E CB -0.044 29.723 29.700 0.112 0.000 0.763 64 E HN 0.620 nan 8.360 nan 0.000 0.478 65 K N 1.107 121.567 120.400 0.101 0.000 2.001 65 K HA -0.119 -5.476 4.320 -16.130 0.000 0.208 65 K C 2.165 178.819 176.600 0.090 0.000 1.048 65 K CA 0.774 57.102 56.287 0.068 0.000 0.932 65 K CB -0.069 32.449 32.500 0.029 0.000 0.715 65 K HN 0.106 nan 8.250 nan 0.000 0.437 66 L N 0.529 121.796 121.223 0.073 0.000 2.043 66 L HA -0.227 -5.564 4.340 -16.130 0.000 0.212 66 L C 2.559 179.577 176.870 0.245 0.000 1.075 66 L CA 1.283 56.152 54.840 0.048 0.000 0.752 66 L CB -0.551 41.434 42.059 -0.123 0.000 0.891 66 L HN 0.226 nan 8.230 nan 0.000 0.432 67 F N 1.408 121.452 119.950 0.156 0.000 2.095 67 F HA -0.244 -5.401 4.527 -16.139 0.000 0.298 67 F C 2.414 178.408 175.800 0.325 0.000 1.104 67 F CA 1.643 59.815 58.000 0.287 0.000 1.232 67 F CB -0.601 38.544 39.000 0.243 0.000 0.987 67 F HN 0.097 nan 8.300 nan 0.000 0.475 68 N N 0.514 119.300 118.700 0.143 0.000 2.104 68 N HA -0.201 -5.139 4.740 -16.130 0.000 0.190 68 N C 1.887 177.452 175.510 0.092 0.000 1.024 68 N CA 1.676 54.763 53.050 0.061 0.000 0.853 68 N CB -0.497 38.002 38.487 0.019 0.000 1.008 68 N HN 0.517 nan 8.380 nan 0.000 0.424 69 Q N -0.025 119.837 119.800 0.103 0.000 2.084 69 Q HA -0.122 -5.460 4.340 -16.130 0.000 0.202 69 Q C 1.036 177.101 176.000 0.107 0.000 0.978 69 Q CA 1.211 57.068 55.803 0.089 0.000 0.844 69 Q CB -0.051 28.732 28.738 0.075 0.000 0.898 69 Q HN 0.389 nan 8.270 nan 0.000 0.426 70 D N -0.074 120.432 120.400 0.176 0.000 2.149 70 D HA -0.089 -5.127 4.640 -16.130 0.000 0.201 70 D C 2.052 178.474 176.300 0.203 0.000 0.972 70 D CA 0.706 54.792 54.000 0.143 0.000 0.835 70 D CB -0.109 40.786 40.800 0.160 0.000 0.966 70 D HN 0.024 nan 8.370 nan 0.000 0.476 71 V N 1.248 121.326 119.914 0.274 0.000 2.255 71 V HA -0.283 -5.841 4.120 -16.130 0.000 0.247 71 V C 2.187 178.308 176.094 0.045 0.000 1.051 71 V CA 2.124 64.492 62.300 0.113 0.000 1.018 71 V CB -0.575 31.108 31.823 -0.232 0.000 0.641 71 V HN 0.131 nan 8.190 nan 0.000 0.445 72 D N 0.206 120.635 120.400 0.048 0.000 2.092 72 D HA -0.193 -5.231 4.640 -16.130 0.000 0.193 72 D C 2.106 178.411 176.300 0.008 0.000 0.994 72 D CA 1.684 55.701 54.000 0.028 0.000 0.828 72 D CB -0.241 40.583 40.800 0.039 0.000 0.963 72 D HN 0.373 nan 8.370 nan 0.000 0.450 73 A N 0.319 123.148 122.820 0.015 0.000 1.940 73 A HA -0.055 -5.412 4.320 -16.130 0.000 0.219 73 A C 2.356 179.923 177.584 -0.028 0.000 1.176 73 A CA 2.344 54.374 52.037 -0.011 0.000 0.631 73 A CB -1.097 17.892 19.000 -0.019 0.000 0.814 73 A HN 0.377 nan 8.150 nan 0.000 0.446 74 A N -0.723 122.095 122.820 -0.004 0.000 1.898 74 A HA 0.057 -5.301 4.320 -16.130 0.000 0.216 74 A C 2.225 179.777 177.584 -0.054 0.000 1.181 74 A CA 1.664 53.698 52.037 -0.004 0.000 0.620 74 A CB -0.838 18.228 19.000 0.109 0.000 0.819 74 A HN 0.384 nan 8.150 nan 0.000 0.442 75 V N 0.116 119.989 119.914 -0.067 0.000 2.307 75 V HA -0.254 -5.811 4.120 -16.130 0.000 0.245 75 V C 2.622 178.628 176.094 -0.147 0.000 1.045 75 V CA 2.184 64.399 62.300 -0.143 0.000 1.024 75 V CB -0.841 30.917 31.823 -0.108 0.000 0.651 75 V HN 0.509 nan 8.190 nan 0.000 0.449 76 R N 0.201 120.650 120.500 -0.085 0.000 2.096 76 R HA -0.101 -5.439 4.340 -16.130 0.000 0.235 76 R C 2.495 178.750 176.300 -0.075 0.000 1.127 76 R CA 1.414 57.471 56.100 -0.070 0.000 0.968 76 R CB -0.863 29.413 30.300 -0.041 0.000 0.861 76 R HN 0.597 nan 8.270 nan 0.000 0.440 77 G N 1.368 110.125 108.800 -0.072 0.000 2.440 77 G HA2 -0.250 -5.968 3.960 -16.130 0.000 0.218 77 G HA3 -0.250 -5.968 3.960 -16.130 0.000 0.218 77 G C 1.438 176.290 174.900 -0.080 0.000 1.154 77 G CA 0.747 45.807 45.100 -0.067 0.000 0.767 77 G HN 0.166 nan 8.290 nan 0.000 0.552 78 I N 0.356 120.852 120.570 -0.124 0.000 2.142 78 I HA -0.118 -5.626 4.170 -16.130 0.000 0.240 78 I C 2.636 178.666 176.117 -0.145 0.000 1.078 78 I CA 0.797 62.001 61.300 -0.161 0.000 1.343 78 I CB -0.185 37.620 38.000 -0.325 0.000 1.046 78 I HN 0.098 nan 8.210 nan 0.000 0.405 79 L N 0.001 121.125 121.223 -0.165 0.000 2.275 79 L HA -0.125 -5.462 4.340 -16.130 0.000 0.215 79 L C 2.366 179.204 176.870 -0.054 0.000 1.119 79 L CA 1.096 55.871 54.840 -0.108 0.000 0.790 79 L CB -0.448 41.550 42.059 -0.101 0.000 0.919 79 L HN 0.201 nan 8.230 nan 0.000 0.443 80 R N -0.848 119.621 120.500 -0.051 0.000 2.280 80 R HA 0.063 -5.275 4.340 -16.130 0.000 0.195 80 R C 0.729 177.015 176.300 -0.024 0.000 0.935 80 R CA -0.141 55.940 56.100 -0.032 0.000 1.033 80 R CB 0.037 30.318 30.300 -0.032 0.000 0.964 80 R HN 0.211 nan 8.270 nan 0.000 0.489 81 N N 0.701 119.385 118.700 -0.027 0.000 2.434 81 N HA 0.097 -4.841 4.740 -16.130 0.000 0.272 81 N C 0.340 175.849 175.510 -0.001 0.000 1.040 81 N CA 0.066 53.107 53.050 -0.014 0.000 0.956 81 N CB 1.734 40.212 38.487 -0.014 0.000 1.108 81 N HN 0.041 nan 8.380 nan 0.000 0.481 82 A N 4.689 127.511 122.820 0.003 0.000 2.015 82 A HA -0.069 -5.427 4.320 -16.130 0.000 0.219 82 A C 1.847 179.442 177.584 0.019 0.000 1.163 82 A CA 1.094 53.137 52.037 0.010 0.000 0.646 82 A CB -0.007 18.998 19.000 0.007 0.000 0.806 82 A HN 0.746 nan 8.150 nan 0.000 0.448 83 K N -0.444 119.968 120.400 0.020 0.000 2.186 83 K HA 0.153 -5.205 4.320 -16.130 0.000 0.202 83 K C 1.680 178.306 176.600 0.044 0.000 1.052 83 K CA 0.764 57.068 56.287 0.029 0.000 0.965 83 K CB -0.182 32.335 32.500 0.028 0.000 0.746 83 K HN 0.461 nan 8.250 nan 0.000 0.457 84 L N 0.904 122.153 121.223 0.043 0.000 2.127 84 L HA -0.019 -5.357 4.340 -16.130 0.000 0.203 84 L C 2.638 179.565 176.870 0.095 0.000 1.080 84 L CA 0.765 55.643 54.840 0.063 0.000 0.768 84 L CB -0.404 41.676 42.059 0.034 0.000 0.924 84 L HN 0.114 nan 8.230 nan 0.000 0.444 85 K N 0.755 121.193 120.400 0.063 0.000 2.009 85 K HA -0.168 -5.526 4.320 -16.130 0.000 0.210 85 K C -0.455 176.225 176.600 0.133 0.000 1.049 85 K CA 1.796 58.136 56.287 0.088 0.000 0.929 85 K CB -0.821 31.704 32.500 0.042 0.000 0.714 85 K HN 0.168 nan 8.250 nan 0.000 0.440 86 P HA -0.120 nan 4.420 nan 0.000 0.217 86 P C 1.549 178.904 177.300 0.092 0.000 1.150 86 P CA 1.107 64.255 63.100 0.080 0.000 0.832 86 P CB -0.021 31.709 31.700 0.051 0.000 0.787 87 V N -0.693 119.282 119.914 0.103 0.000 2.307 87 V HA -0.249 -5.807 4.120 -16.130 0.000 0.245 87 V C 2.631 178.809 176.094 0.141 0.000 1.045 87 V CA 1.723 64.086 62.300 0.104 0.000 1.024 87 V CB -1.632 30.247 31.823 0.094 0.000 0.651 87 V HN -0.037 nan 8.190 nan 0.000 0.449 88 Y N 1.582 121.919 120.300 0.060 0.000 2.114 88 Y HA -0.294 -5.428 4.550 -16.139 0.000 0.282 88 Y C 2.296 178.230 175.900 0.057 0.000 1.165 88 Y CA 2.226 60.365 58.100 0.064 0.000 1.148 88 Y CB -0.277 38.211 38.460 0.046 0.000 0.972 88 Y HN 0.310 nan 8.280 nan 0.000 0.504 89 D N -1.030 119.461 120.400 0.152 0.000 2.312 89 D HA -0.113 -5.150 4.640 -16.130 0.000 0.211 89 D C 2.329 178.630 176.300 0.002 0.000 0.964 89 D CA 1.285 55.329 54.000 0.072 0.000 0.877 89 D CB -0.283 40.591 40.800 0.123 0.000 0.924 89 D HN 0.501 nan 8.370 nan 0.000 0.515 90 S N -0.552 115.160 115.700 0.019 0.000 2.470 90 S HA 0.019 -5.189 4.470 -16.130 0.000 0.225 90 S C 1.054 175.675 174.600 0.035 0.000 1.006 90 S CA -0.138 58.080 58.200 0.031 0.000 0.934 90 S CB -0.150 63.080 63.200 0.050 0.000 0.778 90 S HN 0.094 nan 8.310 nan 0.000 0.517 91 L N 3.453 124.664 121.223 -0.021 0.000 2.417 91 L HA 0.259 -5.079 4.340 -16.130 0.000 0.268 91 L C 0.573 177.375 176.870 -0.112 0.000 1.158 91 L CA -0.677 54.145 54.840 -0.029 0.000 0.819 91 L CB 0.374 42.365 42.059 -0.113 0.000 1.112 91 L HN 0.440 nan 8.230 nan 0.000 0.458 92 D N 1.817 122.157 120.400 -0.101 0.000 2.371 92 D HA 0.065 -4.973 4.640 -16.130 0.000 0.242 92 D C 0.831 177.011 176.300 -0.201 0.000 1.218 92 D CA -0.047 53.874 54.000 -0.132 0.000 0.945 92 D CB 1.191 41.910 40.800 -0.135 0.000 1.137 92 D HN 0.576 nan 8.370 nan 0.000 0.464 93 A N 0.978 123.701 122.820 -0.162 0.000 1.873 93 A HA -0.177 -5.535 4.320 -16.130 0.000 0.218 93 A C 2.384 179.830 177.584 -0.230 0.000 1.193 93 A CA 2.116 54.062 52.037 -0.150 0.000 0.629 93 A CB -1.054 17.902 19.000 -0.072 0.000 0.826 93 A HN 0.459 nan 8.150 nan 0.000 0.447 94 V N -0.303 119.411 119.914 -0.333 0.000 2.358 94 V HA -0.233 -5.791 4.120 -16.130 0.000 0.246 94 V C 2.606 178.340 176.094 -0.601 0.000 1.047 94 V CA 2.189 64.129 62.300 -0.600 0.000 1.035 94 V CB -0.816 30.561 31.823 -0.743 0.000 0.658 94 V HN 0.513 nan 8.190 nan 0.000 0.452 95 R N -0.570 119.642 120.500 -0.480 0.000 2.115 95 R HA 0.004 -5.334 4.340 -16.130 0.000 0.226 95 R C 1.455 177.553 176.300 -0.337 0.000 1.100 95 R CA 0.375 56.201 56.100 -0.456 0.000 0.980 95 R CB -0.120 29.969 30.300 -0.352 0.000 0.875 95 R HN 0.494 nan 8.270 nan 0.000 0.445 99 A N 0.823 123.598 122.820 -0.076 0.000 1.877 99 A HA 0.037 -5.321 4.320 -16.130 0.000 0.216 99 A C 1.931 179.622 177.584 0.179 0.000 1.186 99 A CA 1.767 53.984 52.037 0.299 0.000 0.620 99 A CB -0.786 18.472 19.000 0.430 0.000 0.822 99 A HN 0.628 nan 8.150 nan 0.000 0.443 100 I N 0.178 120.834 120.570 0.142 0.000 2.208 100 I HA -0.298 -5.805 4.170 -16.130 0.000 0.245 100 I C 2.512 178.677 176.117 0.079 0.000 1.097 100 I CA 1.566 62.911 61.300 0.076 0.000 1.363 100 I CB -0.480 37.536 38.000 0.027 0.000 1.051 100 I HN 0.417 nan 8.210 nan 0.000 0.413 101 N N 1.020 119.745 118.700 0.042 0.000 2.120 101 N HA -0.252 -5.190 4.740 -16.130 0.000 0.188 101 N C 1.816 177.412 175.510 0.144 0.000 1.024 101 N CA 1.676 54.771 53.050 0.075 0.000 0.852 101 N CB -0.081 38.436 38.487 0.050 0.000 1.003 101 N HN 0.430 nan 8.380 nan 0.000 0.424 102 E N -0.107 120.145 120.200 0.085 0.000 2.051 102 E HA -0.116 -5.444 4.350 -16.130 0.000 0.192 102 E C 1.941 178.432 176.600 -0.182 0.000 0.991 102 E CA 1.107 57.431 56.400 -0.126 0.000 0.799 102 E CB 0.140 29.773 29.700 -0.111 0.000 0.748 102 E HN 0.121 nan 8.360 nan 0.000 0.449 103 V N 0.778 120.669 119.914 -0.038 0.000 2.358 103 V HA -0.219 -5.777 4.120 -16.130 0.000 0.246 103 V C 2.050 178.158 176.094 0.024 0.000 1.047 103 V CA 1.768 64.050 62.300 -0.030 0.000 1.035 103 V CB -0.612 31.209 31.823 -0.004 0.000 0.658 103 V HN 0.343 nan 8.190 nan 0.000 0.452 104 F N 0.962 120.890 119.950 -0.038 0.000 2.095 104 F HA -0.262 -5.430 4.527 -16.159 0.000 0.298 104 F C 2.525 178.339 175.800 0.023 0.000 1.104 104 F CA 2.134 60.141 58.000 0.012 0.000 1.232 104 F CB -0.225 38.810 39.000 0.058 0.000 0.987 104 F HN 0.179 nan 8.300 nan 0.000 0.475 105 Q N -0.715 119.267 119.800 0.303 0.000 2.049 105 Q HA -0.141 -5.479 4.340 -16.130 0.000 0.198 105 Q C 2.235 178.241 176.000 0.010 0.000 0.971 105 Q CA 1.710 57.644 55.803 0.218 0.000 0.833 105 Q CB -0.171 28.766 28.738 0.331 0.000 0.896 105 Q HN 0.463 nan 8.270 nan 0.000 0.434 106 M N -0.527 118.968 119.600 -0.175 0.000 2.510 106 M HA 0.157 -5.041 4.480 -16.130 0.000 0.256 106 M C 0.525 176.762 176.300 -0.105 0.000 1.132 106 M CA 0.503 55.680 55.300 -0.205 0.000 1.105 106 M CB 0.717 33.065 32.600 -0.419 0.000 1.375 106 M HN 0.279 nan 8.290 nan 0.000 0.477 107 G N 0.285 109.021 108.800 -0.107 0.000 2.755 107 G HA2 -0.182 -5.899 3.960 -16.130 0.000 0.686 107 G HA3 -0.182 -5.899 3.960 -16.130 0.000 0.686 107 G C 0.145 175.005 174.900 -0.068 0.000 1.427 107 G CA -0.516 44.528 45.100 -0.095 0.000 0.873 107 G HN 0.018 nan 8.290 nan 0.000 0.580 108 V N 1.284 121.163 119.914 -0.058 0.000 2.332 108 V HA -0.209 -5.767 4.120 -16.130 0.000 0.248 108 V C 3.103 179.189 176.094 -0.014 0.000 1.055 108 V CA 3.205 65.483 62.300 -0.036 0.000 1.038 108 V CB -0.990 30.809 31.823 -0.039 0.000 0.651 108 V HN 0.989 nan 8.190 nan 0.000 0.450 109 T N 0.087 114.628 114.554 -0.022 0.000 2.737 109 T HA -0.100 -5.428 4.350 -16.130 0.000 0.265 109 T C 1.918 176.626 174.700 0.012 0.000 1.038 109 T CA 1.490 63.584 62.100 -0.011 0.000 1.144 109 T CB -0.683 68.171 68.868 -0.024 0.000 0.866 109 T HN 0.612 nan 8.240 nan 0.000 0.434 110 G N 1.128 109.942 108.800 0.022 0.000 2.446 110 G HA2 -0.179 -5.897 3.960 -16.130 0.000 0.217 110 G HA3 -0.179 -5.897 3.960 -16.130 0.000 0.217 110 G C 1.695 176.708 174.900 0.189 0.000 1.168 110 G CA 0.965 46.110 45.100 0.074 0.000 0.771 110 G HN 0.442 nan 8.290 nan 0.000 0.551 111 V N 1.508 121.511 119.914 0.149 0.000 2.427 111 V HA -0.062 -5.620 4.120 -16.130 0.000 0.248 111 V C 3.284 179.534 176.094 0.259 0.000 1.051 111 V CA 1.764 64.195 62.300 0.218 0.000 1.048 111 V CB -0.785 31.043 31.823 0.008 0.000 0.666 111 V HN 0.460 nan 8.190 nan 0.000 0.456 112 A N 0.691 123.584 122.820 0.121 0.000 2.070 112 A HA -0.072 -5.430 4.320 -16.130 0.000 0.220 112 A C 2.310 179.935 177.584 0.069 0.000 1.159 112 A CA 1.670 53.756 52.037 0.081 0.000 0.656 112 A CB -0.925 18.096 19.000 0.034 0.000 0.800 112 A HN 0.548 nan 8.150 nan 0.000 0.453 113 G N -1.459 107.365 108.800 0.040 0.000 2.484 113 G HA2 0.023 -5.695 3.960 -16.130 0.000 0.218 113 G HA3 0.023 -5.695 3.960 -16.130 0.000 0.218 113 G C 0.473 175.286 174.900 -0.144 0.000 1.130 113 G CA -0.002 45.047 45.100 -0.084 0.000 0.784 113 G HN 0.417 nan 8.290 nan 0.000 0.543 114 F N 2.516 122.465 119.950 -0.002 0.000 2.651 114 F HA 0.166 -4.938 4.527 -16.052 0.000 0.367 114 F C 1.979 177.773 175.800 -0.011 0.000 1.225 114 F CA -0.014 57.985 58.000 -0.001 0.000 1.310 114 F CB -0.359 38.638 39.000 -0.004 0.000 1.724 114 F HN -0.078 nan 8.300 nan 0.000 0.662 115 T N -0.577 114.019 114.554 0.069 0.000 2.720 115 T HA -0.235 -5.562 4.350 -16.130 0.000 0.268 115 T C 1.931 176.660 174.700 0.049 0.000 1.037 115 T CA 1.668 63.796 62.100 0.045 0.000 1.144 115 T CB -0.106 68.766 68.868 0.007 0.000 0.864 115 T HN 0.347 nan 8.240 nan 0.000 0.444 116 N N 0.433 119.167 118.700 0.055 0.000 2.173 116 N HA 0.009 -4.929 4.740 -16.130 0.000 0.184 116 N C 1.899 177.433 175.510 0.040 0.000 1.025 116 N CA 0.489 53.563 53.050 0.039 0.000 0.852 116 N CB -0.680 37.827 38.487 0.034 0.000 0.998 116 N HN 0.111 nan 8.380 nan 0.000 0.427 117 V N 1.306 121.269 119.914 0.083 0.000 2.324 117 V HA -0.210 -5.768 4.120 -16.130 0.000 0.250 117 V C 2.172 178.257 176.094 -0.016 0.000 1.060 117 V CA 1.317 63.633 62.300 0.028 0.000 1.042 117 V CB -0.533 31.314 31.823 0.039 0.000 0.650 117 V HN 0.297 nan 8.190 nan 0.000 0.450 118 L N -0.619 120.620 121.223 0.027 0.000 2.046 118 L HA -0.200 -5.538 4.340 -16.130 0.000 0.208 118 L C 2.712 179.583 176.870 0.003 0.000 1.077 118 L CA 1.977 56.827 54.840 0.017 0.000 0.747 118 L CB -0.593 41.494 42.059 0.047 0.000 0.896 118 L HN 0.264 nan 8.230 nan 0.000 0.432 119 R N 0.146 120.645 120.500 -0.001 0.000 2.066 119 R HA -0.151 -5.489 4.340 -16.130 0.000 0.232 119 R C 2.371 178.640 176.300 -0.052 0.000 1.131 119 R CA 1.412 57.500 56.100 -0.020 0.000 0.955 119 R CB -0.144 30.146 30.300 -0.016 0.000 0.851 119 R HN 0.223 nan 8.270 nan 0.000 0.432 120 M N 0.400 119.967 119.600 -0.055 0.000 2.108 120 M HA -0.205 -5.403 4.480 -16.130 0.000 0.261 120 M C 2.211 178.426 176.300 -0.141 0.000 1.066 120 M CA 1.683 56.928 55.300 -0.093 0.000 1.107 120 M CB -0.200 32.362 32.600 -0.064 0.000 1.356 120 M HN 0.211 nan 8.290 nan 0.000 0.406 121 L N -0.665 120.515 121.223 -0.071 0.000 2.046 121 L HA -0.237 -5.575 4.340 -16.130 0.000 0.208 121 L C 2.634 179.481 176.870 -0.039 0.000 1.077 121 L CA 1.382 56.231 54.840 0.015 0.000 0.747 121 L CB -0.622 41.477 42.059 0.066 0.000 0.896 121 L HN 0.422 nan 8.230 nan 0.000 0.432 122 Q N -0.183 119.595 119.800 -0.038 0.000 2.167 122 Q HA -0.207 -5.545 4.340 -16.130 0.000 0.202 122 Q C 1.852 177.789 176.000 -0.105 0.000 0.970 122 Q CA 1.163 56.947 55.803 -0.032 0.000 0.855 122 Q CB 0.180 28.914 28.738 -0.007 0.000 0.911 122 Q HN 0.557 nan 8.270 nan 0.000 0.438 123 Q N -0.149 119.554 119.800 -0.163 0.000 2.403 123 Q HA 0.026 -5.312 4.340 -16.130 0.000 0.203 123 Q C -0.475 175.306 176.000 -0.365 0.000 0.932 123 Q CA 0.121 55.804 55.803 -0.201 0.000 0.945 123 Q CB 0.440 29.084 28.738 -0.157 0.000 1.045 123 Q HN 0.166 nan 8.270 nan 0.000 0.511 124 K N 0.472 120.506 120.400 -0.610 0.000 3.117 124 K HA -0.190 -5.547 4.320 -16.130 0.000 0.269 124 K C -0.752 175.030 176.600 -1.363 0.000 1.098 124 K CA 0.471 55.938 56.287 -1.368 0.000 0.785 124 K CB -1.207 30.788 32.500 -0.842 0.000 1.242 124 K HN 0.279 nan 8.250 nan 0.000 0.491 125 R N 0.328 120.351 120.500 -0.796 0.000 3.235 125 R HA 0.075 -5.262 4.340 -16.130 0.000 0.232 125 R C 0.687 176.839 176.300 -0.248 0.000 1.475 125 R CA -0.214 55.619 56.100 -0.445 0.000 1.405 125 R CB -0.198 29.961 30.300 -0.234 0.000 1.266 125 R HN 0.313 nan 8.270 nan 0.000 0.650 126 W N 0.622 121.913 121.300 -0.015 0.000 2.358 126 W HA -0.145 -5.167 4.660 -16.136 0.000 0.303 126 W C 1.311 177.823 176.519 -0.011 0.000 1.208 126 W CA 0.091 57.432 57.345 -0.006 0.000 1.274 126 W CB 0.017 29.484 29.460 0.011 0.000 1.138 126 W HN 0.358 nan 8.180 nan 0.000 0.515 127 D N 0.620 121.132 120.400 0.186 0.000 2.092 127 D HA -0.184 -5.222 4.640 -16.130 0.000 0.193 127 D C 1.781 178.112 176.300 0.052 0.000 0.994 127 D CA 1.656 55.715 54.000 0.099 0.000 0.828 127 D CB -0.620 40.216 40.800 0.059 0.000 0.963 127 D HN 0.267 nan 8.370 nan 0.000 0.450 128 E N 0.313 120.526 120.200 0.022 0.000 2.077 128 E HA -0.113 -5.441 4.350 -16.130 0.000 0.193 128 E C 2.077 178.679 176.600 0.004 0.000 0.989 128 E CA 0.980 57.381 56.400 0.002 0.000 0.800 128 E CB -0.069 29.619 29.700 -0.020 0.000 0.746 128 E HN 0.210 nan 8.360 nan 0.000 0.452 129 A N 1.372 124.198 122.820 0.010 0.000 1.902 129 A HA -0.117 -5.474 4.320 -16.130 0.000 0.217 129 A C 2.369 179.936 177.584 -0.030 0.000 1.181 129 A CA 1.675 53.702 52.037 -0.017 0.000 0.623 129 A CB -0.597 18.395 19.000 -0.014 0.000 0.818 129 A HN 0.298 nan 8.150 nan 0.000 0.443 130 A N -0.598 122.233 122.820 0.018 0.000 1.930 130 A HA 0.061 -5.297 4.320 -16.130 0.000 0.217 130 A C 2.203 179.753 177.584 -0.057 0.000 1.175 130 A CA 1.642 53.680 52.037 0.002 0.000 0.627 130 A CB -0.802 18.227 19.000 0.047 0.000 0.815 130 A HN 0.370 nan 8.150 nan 0.000 0.443 131 V N 0.960 120.855 119.914 -0.032 0.000 2.295 131 V HA -0.294 -5.851 4.120 -16.130 0.000 0.246 131 V C 2.171 178.246 176.094 -0.031 0.000 1.049 131 V CA 2.219 64.495 62.300 -0.040 0.000 1.024 131 V CB -1.071 30.745 31.823 -0.012 0.000 0.648 131 V HN 0.624 nan 8.190 nan 0.000 0.447 132 N N -0.053 118.646 118.700 -0.002 0.000 2.188 132 N HA -0.070 -5.008 4.740 -16.130 0.000 0.184 132 N C 1.877 177.433 175.510 0.076 0.000 1.018 132 N CA 1.025 54.104 53.050 0.048 0.000 0.858 132 N CB -0.110 38.417 38.487 0.067 0.000 0.989 132 N HN 0.380 nan 8.380 nan 0.000 0.426 133 L N 0.790 122.010 121.223 -0.005 0.000 2.141 133 L HA -0.052 -5.390 4.340 -16.130 0.000 0.209 133 L C 2.301 179.123 176.870 -0.080 0.000 1.094 133 L CA 0.414 55.238 54.840 -0.026 0.000 0.763 133 L CB -0.292 41.731 42.059 -0.061 0.000 0.908 133 L HN 0.170 nan 8.230 nan 0.000 0.437 134 A N -0.425 122.251 122.820 -0.240 0.000 2.209 134 A HA -0.110 -5.467 4.320 -16.130 0.000 0.212 134 A C 2.026 179.556 177.584 -0.090 0.000 1.158 134 A CA 0.908 52.626 52.037 -0.533 0.000 0.742 134 A CB -0.188 18.468 19.000 -0.573 0.000 0.790 134 A HN 0.323 nan 8.150 nan 0.000 0.472 135 K N 0.690 121.118 120.400 0.047 0.000 2.367 135 K HA 0.067 -5.291 4.320 -16.130 0.000 0.194 135 K C 0.652 177.380 176.600 0.213 0.000 1.027 135 K CA 0.430 56.795 56.287 0.129 0.000 1.075 135 K CB 0.312 32.872 32.500 0.101 0.000 0.845 135 K HN 0.524 nan 8.250 nan 0.000 0.529 136 S N 0.843 116.726 115.700 0.305 0.000 2.568 136 S HA 0.025 -5.183 4.470 -16.130 0.000 0.282 136 S C 1.071 175.888 174.600 0.361 0.000 1.338 136 S CA -0.491 57.981 58.200 0.454 0.000 1.045 136 S CB 1.480 65.093 63.200 0.687 0.000 0.873 136 S HN 0.226 nan 8.310 nan 0.000 0.516 137 R N 0.611 121.308 120.500 0.328 0.000 2.120 137 R HA -0.135 -5.473 4.340 -16.130 0.000 0.234 137 R C 1.935 178.414 176.300 0.299 0.000 1.123 137 R CA 1.652 57.898 56.100 0.244 0.000 0.975 137 R CB -0.461 29.951 30.300 0.187 0.000 0.866 137 R HN 0.917 nan 8.270 nan 0.000 0.446 138 W N 0.730 122.161 121.300 0.218 0.000 2.317 138 W HA -0.313 4.421 4.660 0.124 0.000 0.318 138 W C 1.849 178.477 176.519 0.181 0.000 1.227 138 W CA 1.858 59.321 57.345 0.196 0.000 1.269 138 W CB -1.139 28.455 29.460 0.224 0.000 1.155 138 W HN 0.143 nan 8.180 nan 0.000 0.484 139 Y N 1.973 122.178 120.300 -0.158 0.000 2.114 139 Y HA -0.248 -5.412 4.550 -16.190 0.000 0.284 139 Y C 2.325 178.114 175.900 -0.184 0.000 1.143 139 Y CA 2.654 60.522 58.100 -0.388 0.000 1.135 139 Y CB -1.068 37.234 38.460 -0.263 0.000 0.980 139 Y HN -0.082 nan 8.280 nan 0.000 0.499 140 N N 0.080 118.756 118.700 -0.040 0.000 2.443 140 N HA -0.147 -5.085 4.740 -16.130 0.000 0.184 140 N C 1.459 176.897 175.510 -0.120 0.000 1.037 140 N CA 1.351 54.346 53.050 -0.093 0.000 0.896 140 N CB -0.153 38.360 38.487 0.042 0.000 0.959 140 N HN 0.627 nan 8.380 nan 0.000 0.442 141 Q N -1.261 118.488 119.800 -0.085 0.000 2.394 141 Q HA 0.194 -5.144 4.340 -16.130 0.000 0.218 141 Q C 0.067 176.013 176.000 -0.090 0.000 0.907 141 Q CA 0.450 56.218 55.803 -0.059 0.000 0.919 141 Q CB 0.821 29.563 28.738 0.008 0.000 1.051 141 Q HN 0.245 nan 8.270 nan 0.000 0.538 142 c N 2.870 121.385 118.600 -0.141 0.000 2.842 142 c HA 0.269 -4.839 4.570 -16.130 0.000 0.311 142 c C -1.332 172.565 174.090 -0.322 0.000 1.312 142 c CA -1.265 54.978 56.329 -0.144 0.000 1.651 142 c CB -0.078 42.428 42.510 -0.007 0.000 1.826 142 c HN 0.323 nan 8.230 nan 0.000 0.491 143 P HA -0.105 nan 4.420 nan 0.000 0.215 143 P C 0.535 177.618 177.300 -0.362 0.000 1.157 143 P CA 1.741 64.488 63.100 -0.588 0.000 0.859 143 P CB 0.433 31.852 31.700 -0.470 0.000 0.786 144 D N -1.642 118.641 120.400 -0.195 0.000 2.349 144 D HA 0.013 -5.025 4.640 -16.130 0.000 0.215 144 D C 2.029 178.299 176.300 -0.051 0.000 1.016 144 D CA 0.251 54.187 54.000 -0.107 0.000 0.870 144 D CB -0.169 40.585 40.800 -0.076 0.000 0.917 144 D HN -0.087 nan 8.370 nan 0.000 0.524 145 R N 0.103 120.579 120.500 -0.040 0.000 2.153 145 R HA 0.218 -5.120 4.340 -16.130 0.000 0.218 145 R C 1.667 178.017 176.300 0.083 0.000 1.072 145 R CA 0.843 56.985 56.100 0.070 0.000 0.990 145 R CB 0.028 30.410 30.300 0.138 0.000 0.889 145 R HN 0.118 nan 8.270 nan 0.000 0.452 146 A N 0.283 123.025 122.820 -0.129 0.000 2.085 146 A HA 0.029 -5.329 4.320 -16.130 0.000 0.208 146 A C 1.662 179.211 177.584 -0.058 0.000 1.191 146 A CA 0.415 52.263 52.037 -0.315 0.000 0.799 146 A CB -0.073 18.231 19.000 -1.159 0.000 0.877 146 A HN 0.311 nan 8.150 nan 0.000 0.473 147 K N 0.415 120.839 120.400 0.040 0.000 2.032 147 K HA -0.148 -5.505 4.320 -16.130 0.000 0.209 147 K C 1.796 178.414 176.600 0.030 0.000 1.048 147 K CA 1.724 58.098 56.287 0.146 0.000 0.927 147 K CB -0.346 32.209 32.500 0.092 0.000 0.712 147 K HN 0.327 nan 8.250 nan 0.000 0.441 148 R N 0.798 121.276 120.500 -0.037 0.000 2.148 148 R HA 0.014 -5.324 4.340 -16.130 0.000 0.223 148 R C 2.288 178.613 176.300 0.041 0.000 1.088 148 R CA 0.950 56.967 56.100 -0.140 0.000 0.985 148 R CB -0.238 29.730 30.300 -0.553 0.000 0.880 148 R HN 0.057 nan 8.270 nan 0.000 0.451 149 V N 1.207 121.209 119.914 0.147 0.000 2.358 149 V HA -0.204 -5.762 4.120 -16.130 0.000 0.246 149 V C 2.201 178.382 176.094 0.145 0.000 1.047 149 V CA 1.588 63.996 62.300 0.180 0.000 1.035 149 V CB -0.327 31.725 31.823 0.381 0.000 0.658 149 V HN 0.244 nan 8.190 nan 0.000 0.452 150 I N 0.181 120.856 120.570 0.175 0.000 2.252 150 I HA -0.222 -5.730 4.170 -16.130 0.000 0.245 150 I C 2.565 178.744 176.117 0.103 0.000 1.102 150 I CA 1.796 63.202 61.300 0.176 0.000 1.385 150 I CB -0.624 37.345 38.000 -0.052 0.000 1.064 150 I HN 0.318 nan 8.210 nan 0.000 0.414 151 T N -0.036 114.534 114.554 0.028 0.000 2.720 151 T HA -0.176 -5.504 4.350 -16.130 0.000 0.268 151 T C 1.888 176.573 174.700 -0.025 0.000 1.037 151 T CA 2.025 64.124 62.100 -0.001 0.000 1.144 151 T CB -0.422 68.432 68.868 -0.024 0.000 0.864 151 T HN 0.362 nan 8.240 nan 0.000 0.444 152 T N 1.674 116.195 114.554 -0.054 0.000 2.720 152 T HA -0.052 -5.380 4.350 -16.130 0.000 0.268 152 T C 1.557 176.101 174.700 -0.261 0.000 1.037 152 T CA 1.009 62.998 62.100 -0.185 0.000 1.144 152 T CB -0.493 68.228 68.868 -0.246 0.000 0.864 152 T HN 0.256 nan 8.240 nan 0.000 0.444 153 F N 1.247 121.114 119.950 -0.137 0.000 2.171 153 F HA 0.054 -5.134 4.527 -16.191 0.000 0.300 153 F C 2.564 178.238 175.800 -0.210 0.000 1.090 153 F CA 0.728 58.622 58.000 -0.177 0.000 1.293 153 F CB -0.355 38.620 39.000 -0.041 0.000 1.013 153 F HN -0.010 nan 8.300 nan 0.000 0.486 154 R N -0.065 120.488 120.500 0.089 0.000 2.073 154 R HA -0.127 -5.465 4.340 -16.130 0.000 0.229 154 R C 2.201 178.459 176.300 -0.070 0.000 1.120 154 R CA 2.029 58.169 56.100 0.067 0.000 0.967 154 R CB -0.401 29.942 30.300 0.071 0.000 0.862 154 R HN 0.414 nan 8.270 nan 0.000 0.436 155 T N -4.025 110.452 114.554 -0.129 0.000 3.010 155 T HA 0.151 -5.177 4.350 -16.130 0.000 0.252 155 T C 1.382 175.923 174.700 -0.265 0.000 1.047 155 T CA 0.687 62.700 62.100 -0.145 0.000 1.140 155 T CB 0.202 69.014 68.868 -0.093 0.000 0.885 155 T HN 0.387 nan 8.240 nan 0.000 0.464 156 G N 1.896 110.476 108.800 -0.366 0.000 2.160 156 G HA2 -0.203 -5.921 3.960 -16.130 0.000 0.251 156 G HA3 -0.203 -5.921 3.960 -16.130 0.000 0.251 156 G C 0.228 174.913 174.900 -0.358 0.000 1.008 156 G CA 0.781 45.613 45.100 -0.446 0.000 0.724 156 G HN 1.235 nan 8.290 nan 0.000 0.514 157 T N -4.696 109.689 114.554 -0.282 0.000 2.910 157 T HA 0.584 -4.743 4.350 -16.130 0.000 0.287 157 T C 0.537 175.127 174.700 -0.182 0.000 1.050 157 T CA -0.481 61.496 62.100 -0.205 0.000 1.011 157 T CB 1.446 70.279 68.868 -0.057 0.000 1.195 157 T HN 0.266 nan 8.240 nan 0.000 0.540 158 W N 0.097 121.391 121.300 -0.009 0.000 3.353 158 W HA 0.214 -4.806 4.660 -16.133 0.000 0.304 158 W C 0.974 177.550 176.519 0.095 0.000 1.273 158 W CA -0.524 56.849 57.345 0.046 0.000 1.773 158 W CB 0.236 29.702 29.460 0.010 0.000 1.095 158 W HN 0.747 nan 8.180 nan 0.000 0.676 159 D N 0.495 121.039 120.400 0.241 0.000 2.178 159 D HA -0.180 -5.218 4.640 -16.130 0.000 0.201 159 D C 2.245 178.612 176.300 0.113 0.000 0.980 159 D CA 1.490 55.579 54.000 0.149 0.000 0.842 159 D CB -0.503 40.341 40.800 0.073 0.000 0.948 159 D HN 0.146 nan 8.370 nan 0.000 0.472 160 A N -0.386 122.490 122.820 0.093 0.000 2.070 160 A HA -0.175 -5.533 4.320 -16.130 0.000 0.220 160 A C 1.344 178.814 177.584 -0.190 0.000 1.159 160 A CA 0.971 52.965 52.037 -0.072 0.000 0.656 160 A CB -0.649 18.255 19.000 -0.160 0.000 0.800 160 A HN 0.303 nan 8.150 nan 0.000 0.453 161 Y N -0.463 119.910 120.300 0.122 0.000 2.458 161 Y HA 0.194 -4.943 4.550 -16.146 0.000 0.256 161 Y C 1.217 177.140 175.900 0.039 0.000 1.159 161 Y CA 0.009 58.164 58.100 0.093 0.000 1.261 161 Y CB 0.218 38.765 38.460 0.146 0.000 1.119 161 Y HN 0.199 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.489 120.400 0.148 0.000 2.780 162 K HA 0.000 -5.358 4.320 -16.130 0.000 0.191 162 K CA 0.000 56.339 56.287 0.086 0.000 0.838 162 K CB 0.000 32.549 32.500 0.082 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543