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 2v6a_1_O DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKTARD FQPANKRSV 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.366 176.300 0.111 0.000 1.140 2 M CA 0.000 55.348 55.300 0.080 0.000 0.988 2 M CB 0.000 32.659 32.600 0.098 0.000 1.302 3 V N 1.652 121.625 119.914 0.098 0.000 2.398 3 V HA 0.358 4.478 4.120 0.000 0.000 0.286 3 V C -0.421 175.769 176.094 0.161 0.000 1.026 3 V CA -0.528 61.845 62.300 0.122 0.000 0.868 3 V CB 1.884 33.748 31.823 0.069 0.000 0.982 3 V HN 0.858 nan 8.190 nan 0.000 0.443 4 W N 4.384 125.695 121.300 0.019 0.000 2.368 4 W HA 0.134 4.794 4.660 0.000 0.000 0.316 4 W C 0.517 177.045 176.519 0.014 0.000 1.375 4 W CA 0.091 57.450 57.345 0.024 0.000 1.261 4 W CB 1.150 30.634 29.460 0.040 0.000 1.298 4 W HN 0.600 nan 8.180 nan 0.000 0.539 5 T N 8.045 122.393 114.554 -0.343 0.000 2.870 5 T HA 0.114 4.464 4.350 0.000 0.000 0.300 5 T C -1.023 173.598 174.700 -0.131 0.000 0.989 5 T CA -1.270 60.710 62.100 -0.201 0.000 1.139 5 T CB 1.261 69.992 68.868 -0.228 0.000 0.920 5 T HN 0.379 nan 8.240 nan 0.000 0.537 6 P HA 0.157 nan 4.420 nan 0.000 0.255 6 P C -0.208 177.075 177.300 -0.028 0.000 1.248 6 P CA 0.044 63.150 63.100 0.009 0.000 0.807 6 P CB 0.240 31.959 31.700 0.032 0.000 1.150 7 V N 1.247 121.126 119.914 -0.059 0.000 2.394 7 V HA 0.224 4.344 4.120 0.000 0.000 0.282 7 V C 0.452 176.501 176.094 -0.075 0.000 1.031 7 V CA -0.628 61.637 62.300 -0.058 0.000 0.881 7 V CB -0.175 31.616 31.823 -0.054 0.000 0.982 7 V HN 0.157 nan 8.190 nan 0.000 0.451 8 N N 3.721 122.387 118.700 -0.057 0.000 2.714 8 N HA -0.231 4.509 4.740 0.000 0.000 0.253 8 N C 0.339 175.818 175.510 -0.051 0.000 1.024 8 N CA 0.871 53.892 53.050 -0.049 0.000 0.726 8 N CB -0.782 37.662 38.487 -0.072 0.000 0.908 8 N HN 0.880 nan 8.380 nan 0.000 0.542 9 N N 0.028 118.703 118.700 -0.042 0.000 2.497 9 N HA 0.071 4.811 4.740 0.000 0.000 0.284 9 N C -0.798 174.721 175.510 0.016 0.000 1.459 9 N CA -0.350 52.674 53.050 -0.044 0.000 0.899 9 N CB 0.434 38.840 38.487 -0.135 0.000 1.316 9 N HN 0.180 nan 8.380 nan 0.000 0.500 10 K N 0.824 121.250 120.400 0.043 0.000 2.355 10 K HA 0.160 4.481 4.320 0.000 0.000 0.270 10 K C 0.178 176.853 176.600 0.125 0.000 1.003 10 K CA 0.272 56.556 56.287 -0.006 0.000 0.957 10 K CB 0.801 33.179 32.500 -0.204 0.000 0.939 10 K HN 0.129 nan 8.250 nan 0.000 0.482 11 M N 1.533 121.169 119.600 0.060 0.000 2.849 11 M HA 0.367 4.847 4.480 0.000 0.000 0.299 11 M C -0.328 176.002 176.300 0.050 0.000 1.223 11 M CA -0.368 55.003 55.300 0.119 0.000 0.856 11 M CB 0.708 33.379 32.600 0.118 0.000 1.680 11 M HN 0.526 nan 8.290 nan 0.000 0.506 12 F N 0.389 120.436 119.950 0.161 0.000 2.605 12 F HA 0.199 4.727 4.527 0.000 0.000 0.391 12 F C 0.403 176.240 175.800 0.061 0.000 1.429 12 F CA -0.061 58.006 58.000 0.113 0.000 1.138 12 F CB 0.535 39.600 39.000 0.108 0.000 1.198 12 F HN 0.532 nan 8.300 nan 0.000 0.516 13 E N -0.922 119.368 120.200 0.151 0.000 3.228 13 E HA -0.248 4.102 4.350 0.000 0.000 0.299 13 E C 0.033 176.683 176.600 0.083 0.000 1.446 13 E CA 1.195 57.638 56.400 0.073 0.000 1.835 13 E CB -1.073 28.609 29.700 -0.029 0.000 1.933 13 E HN 0.165 nan 8.360 nan 0.000 0.511 14 T N 1.077 115.598 114.554 -0.056 0.000 2.871 14 T HA 0.241 4.591 4.350 0.000 0.000 0.296 14 T C 0.891 175.484 174.700 -0.178 0.000 0.998 14 T CA 1.227 63.176 62.100 -0.251 0.000 1.162 14 T CB -0.559 68.005 68.868 -0.506 0.000 0.947 14 T HN 0.442 nan 8.240 nan 0.000 0.536 15 F N 0.370 120.393 119.950 0.122 0.000 2.544 15 F HA -0.309 4.218 4.527 0.000 0.000 0.389 15 F C 1.944 177.830 175.800 0.143 0.000 0.588 15 F CA 0.322 58.373 58.000 0.086 0.000 1.461 15 F CB -2.161 36.814 39.000 -0.041 0.000 1.995 15 F HN 0.574 nan 8.300 nan 0.000 0.282 16 S N -0.945 114.971 115.700 0.360 0.000 2.474 16 S HA -0.139 4.331 4.470 0.000 0.000 0.235 16 S C 0.937 175.650 174.600 0.189 0.000 0.997 16 S CA 1.172 59.537 58.200 0.275 0.000 0.949 16 S CB -0.283 63.075 63.200 0.263 0.000 0.766 16 S HN 0.516 nan 8.310 nan 0.000 0.517 17 Y N 1.126 121.545 120.300 0.199 0.000 2.466 17 Y HA 0.395 4.945 4.550 0.000 0.000 0.272 17 Y C 0.728 176.727 175.900 0.165 0.000 1.169 17 Y CA -0.286 57.933 58.100 0.199 0.000 1.285 17 Y CB -0.190 38.367 38.460 0.162 0.000 1.078 17 Y HN 0.151 nan 8.280 nan 0.000 0.523 18 L N 0.299 121.669 121.223 0.246 0.000 2.365 18 L HA 0.424 4.764 4.340 0.000 0.000 0.267 18 L C -2.015 174.907 176.870 0.087 0.000 1.033 18 L CA -2.328 52.595 54.840 0.138 0.000 0.802 18 L CB 0.521 42.624 42.059 0.075 0.000 1.267 18 L HN -0.155 nan 8.230 nan 0.000 0.457 19 P HA 0.103 nan 4.420 nan 0.000 0.268 19 P C -2.480 174.825 177.300 0.009 0.000 1.208 19 P CA -0.748 62.368 63.100 0.026 0.000 0.777 19 P CB -0.454 31.247 31.700 0.003 0.000 0.875 20 P HA 0.016 nan 4.420 nan 0.000 0.264 20 P C -0.439 176.841 177.300 -0.032 0.000 1.183 20 P CA 0.347 63.452 63.100 0.008 0.000 0.763 20 P CB 0.173 31.885 31.700 0.020 0.000 0.807 21 L N 2.680 123.869 121.223 -0.057 0.000 2.462 21 L HA 0.134 4.474 4.340 0.000 0.000 0.272 21 L C 1.497 178.330 176.870 -0.062 0.000 1.166 21 L CA -0.107 54.666 54.840 -0.113 0.000 0.880 21 L CB -0.268 41.675 42.059 -0.192 0.000 1.142 21 L HN 0.456 nan 8.230 nan 0.000 0.473 22 T N -1.891 112.622 114.554 -0.067 0.000 2.766 22 T HA 0.046 4.397 4.350 0.000 0.000 0.295 22 T C 0.840 175.522 174.700 -0.030 0.000 1.024 22 T CA -0.738 61.337 62.100 -0.041 0.000 1.018 22 T CB 0.837 69.680 68.868 -0.041 0.000 1.002 22 T HN 0.523 nan 8.240 nan 0.000 0.532 23 D N -0.103 120.289 120.400 -0.014 0.000 2.149 23 D HA -0.115 4.525 4.640 0.000 0.000 0.198 23 D C 1.890 178.189 176.300 -0.003 0.000 0.990 23 D CA 1.475 55.474 54.000 -0.001 0.000 0.839 23 D CB -0.235 40.565 40.800 -0.000 0.000 0.948 23 D HN 0.880 nan 8.370 nan 0.000 0.460 24 E N 0.257 120.447 120.200 -0.016 0.000 2.072 24 E HA -0.192 4.158 4.350 0.000 0.000 0.191 24 E C 1.923 178.502 176.600 -0.035 0.000 0.985 24 E CA 0.843 57.231 56.400 -0.020 0.000 0.801 24 E CB 0.116 29.801 29.700 -0.025 0.000 0.750 24 E HN 0.316 nan 8.360 nan 0.000 0.452 25 Q N 0.120 119.881 119.800 -0.065 0.000 2.079 25 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 25 Q C 2.326 178.259 176.000 -0.112 0.000 0.974 25 Q CA 1.365 57.096 55.803 -0.121 0.000 0.840 25 Q CB -0.018 28.612 28.738 -0.179 0.000 0.898 25 Q HN 0.397 nan 8.270 nan 0.000 0.430 26 I N 0.612 121.153 120.570 -0.049 0.000 2.179 26 I HA -0.291 3.879 4.170 0.000 0.000 0.242 26 I C 2.435 178.619 176.117 0.112 0.000 1.088 26 I CA 0.970 62.312 61.300 0.071 0.000 1.357 26 I CB -0.452 37.634 38.000 0.143 0.000 1.051 26 I HN 0.167 nan 8.210 nan 0.000 0.409 27 A N 0.820 123.677 122.820 0.063 0.000 1.908 27 A HA -0.224 4.096 4.320 0.000 0.000 0.218 27 A C 2.531 180.156 177.584 0.069 0.000 1.181 27 A CA 2.079 54.154 52.037 0.064 0.000 0.627 27 A CB -0.850 18.172 19.000 0.036 0.000 0.818 27 A HN 0.460 nan 8.150 nan 0.000 0.445 28 A N -1.309 121.534 122.820 0.038 0.000 1.930 28 A HA -0.147 4.173 4.320 0.000 0.000 0.217 28 A C 2.102 179.743 177.584 0.094 0.000 1.175 28 A CA 1.554 53.614 52.037 0.037 0.000 0.627 28 A CB -0.401 18.585 19.000 -0.023 0.000 0.815 28 A HN 0.507 nan 8.150 nan 0.000 0.443 29 Q N -0.205 119.659 119.800 0.107 0.000 2.119 29 Q HA -0.092 4.248 4.340 0.000 0.000 0.201 29 Q C 2.304 178.500 176.000 0.327 0.000 0.972 29 Q CA 1.539 57.491 55.803 0.248 0.000 0.847 29 Q CB -0.790 28.142 28.738 0.323 0.000 0.903 29 Q HN 0.496 nan 8.270 nan 0.000 0.433 30 V N 1.906 121.970 119.914 0.251 0.000 2.343 30 V HA -0.226 3.894 4.120 0.000 0.000 0.247 30 V C 1.704 177.894 176.094 0.160 0.000 1.051 30 V CA 1.899 64.316 62.300 0.195 0.000 1.036 30 V CB -0.560 31.347 31.823 0.141 0.000 0.654 30 V HN 0.224 nan 8.190 nan 0.000 0.451 31 D N -0.968 119.518 120.400 0.143 0.000 2.149 31 D HA -0.207 4.433 4.640 0.000 0.000 0.198 31 D C 1.936 178.318 176.300 0.136 0.000 0.990 31 D CA 1.430 55.497 54.000 0.112 0.000 0.839 31 D CB -0.271 40.586 40.800 0.095 0.000 0.948 31 D HN 0.544 nan 8.370 nan 0.000 0.460 32 Y N 1.250 121.589 120.300 0.064 0.000 2.200 32 Y HA -0.122 4.428 4.550 0.000 0.000 0.290 32 Y C 2.231 178.159 175.900 0.046 0.000 1.137 32 Y CA 0.912 59.050 58.100 0.062 0.000 1.163 32 Y CB -0.364 38.184 38.460 0.146 0.000 0.988 32 Y HN -0.080 nan 8.280 nan 0.000 0.518 33 I N -1.289 119.409 120.570 0.213 0.000 2.118 33 I HA -0.365 3.805 4.170 0.000 0.000 0.241 33 I C 2.208 178.297 176.117 -0.046 0.000 1.070 33 I CA 1.639 63.057 61.300 0.196 0.000 1.327 33 I CB -0.754 37.392 38.000 0.243 0.000 1.034 33 I HN 0.027 nan 8.210 nan 0.000 0.405 34 V N 0.986 120.887 119.914 -0.022 0.000 2.358 34 V HA -0.260 3.860 4.120 0.000 0.000 0.246 34 V C 2.703 178.704 176.094 -0.155 0.000 1.047 34 V CA 1.868 64.135 62.300 -0.056 0.000 1.035 34 V CB -1.026 30.794 31.823 -0.004 0.000 0.658 34 V HN 0.508 nan 8.190 nan 0.000 0.452 35 A N 0.137 122.842 122.820 -0.191 0.000 1.978 35 A HA -0.210 4.110 4.320 0.000 0.000 0.220 35 A C 1.943 179.281 177.584 -0.409 0.000 1.170 35 A CA 1.928 53.821 52.037 -0.240 0.000 0.636 35 A CB -0.494 18.392 19.000 -0.189 0.000 0.810 35 A HN 0.618 nan 8.150 nan 0.000 0.448 36 N N -1.164 117.116 118.700 -0.700 0.000 2.280 36 N HA 0.130 4.870 4.740 0.000 0.000 0.192 36 N C 1.003 175.978 175.510 -0.892 0.000 1.109 36 N CA 0.850 53.259 53.050 -1.069 0.000 0.855 36 N CB 0.459 37.613 38.487 -2.222 0.000 0.974 36 N HN 0.591 nan 8.380 nan 0.000 0.482 37 G N 0.816 109.323 108.800 -0.489 0.000 2.198 37 G HA2 -0.214 3.746 3.960 0.000 0.000 0.260 37 G HA3 -0.214 3.746 3.960 0.000 0.000 0.260 37 G C -0.175 174.695 174.900 -0.049 0.000 1.025 37 G CA -0.113 44.861 45.100 -0.211 0.000 0.769 37 G HN 0.212 nan 8.290 nan 0.000 0.507 38 W N -0.687 120.611 121.300 -0.003 0.000 2.183 38 W HA 0.673 5.333 4.660 0.000 0.000 0.348 38 W C 0.752 177.296 176.519 0.042 0.000 1.257 38 W CA -1.514 55.846 57.345 0.025 0.000 1.324 38 W CB 0.226 29.684 29.460 -0.004 0.000 1.144 38 W HN 0.054 nan 8.180 nan 0.000 0.622 39 I N 4.141 124.907 120.570 0.327 0.000 2.306 39 I HA 0.150 4.320 4.170 0.000 0.000 0.288 39 I C -1.936 174.244 176.117 0.105 0.000 1.036 39 I CA -1.949 59.467 61.300 0.192 0.000 1.221 39 I CB 0.745 38.877 38.000 0.220 0.000 1.385 39 I HN -0.187 nan 8.210 nan 0.000 0.472 40 P HA 0.176 nan 4.420 nan 0.000 0.274 40 P C -0.757 176.537 177.300 -0.010 0.000 1.231 40 P CA -0.413 62.688 63.100 0.002 0.000 0.790 40 P CB 1.281 32.999 31.700 0.030 0.000 0.951 41 C N 2.903 122.179 119.300 -0.039 0.000 3.082 41 C HA 0.599 5.059 4.460 0.000 0.000 0.324 41 C C -1.327 173.685 174.990 0.037 0.000 1.210 41 C CA -0.528 58.520 59.018 0.050 0.000 1.366 41 C CB 0.484 28.334 27.740 0.183 0.000 1.756 41 C HN 0.462 nan 8.230 nan 0.000 0.485 42 L N 3.541 124.859 121.223 0.158 0.000 2.334 42 L HA 0.698 5.038 4.340 0.000 0.000 0.276 42 L C -0.177 176.871 176.870 0.297 0.000 1.014 42 L CA -0.130 54.811 54.840 0.168 0.000 0.815 42 L CB 1.653 43.803 42.059 0.151 0.000 1.268 42 L HN 0.670 nan 8.230 nan 0.000 0.428 43 E N 2.186 122.556 120.200 0.284 0.000 2.367 43 E HA 0.633 4.983 4.350 0.000 0.000 0.273 43 E C -1.580 175.354 176.600 0.556 0.000 0.903 43 E CA -0.649 55.980 56.400 0.382 0.000 0.764 43 E CB 2.949 32.815 29.700 0.277 0.000 1.252 43 E HN 0.382 nan 8.360 nan 0.000 0.446 44 F N -0.642 119.468 119.950 0.268 0.000 2.662 44 F HA 0.923 5.450 4.527 0.000 0.000 0.312 44 F C -1.453 174.151 175.800 -0.326 0.000 1.113 44 F CA -1.060 56.950 58.000 0.015 0.000 0.951 44 F CB 1.479 40.385 39.000 -0.156 0.000 1.344 44 F HN 0.506 nan 8.300 nan 0.000 0.462 45 A N 1.120 123.584 122.820 -0.593 0.000 2.566 45 A HA 0.557 4.877 4.320 0.000 0.000 0.297 45 A C -1.085 176.278 177.584 -0.370 0.000 1.059 45 A CA -0.775 50.793 52.037 -0.781 0.000 0.691 45 A CB 1.230 19.250 19.000 -1.633 0.000 1.282 45 A HN 1.023 nan 8.150 nan 0.000 0.401 46 E N 1.512 121.586 120.200 -0.211 0.000 2.408 46 E HA 0.458 4.808 4.350 0.000 0.000 0.259 46 E C 1.141 177.734 176.600 -0.012 0.000 1.110 46 E CA -0.070 56.301 56.400 -0.049 0.000 0.929 46 E CB 0.838 30.535 29.700 -0.006 0.000 0.971 46 E HN 0.921 nan 8.360 nan 0.000 0.438 47 A N 2.575 125.469 122.820 0.124 0.000 1.917 47 A HA -0.257 4.064 4.320 0.000 0.000 0.219 47 A C 1.549 179.197 177.584 0.106 0.000 1.182 47 A CA 2.037 54.224 52.037 0.250 0.000 0.633 47 A CB -0.725 18.441 19.000 0.278 0.000 0.819 47 A HN 0.741 nan 8.150 nan 0.000 0.448 48 D N -0.603 119.837 120.400 0.066 0.000 2.350 48 D HA -0.033 4.607 4.640 0.000 0.000 0.216 48 D C 1.116 177.425 176.300 0.015 0.000 0.968 48 D CA 0.835 54.868 54.000 0.055 0.000 0.894 48 D CB 0.071 40.899 40.800 0.046 0.000 0.909 48 D HN 0.320 nan 8.370 nan 0.000 0.520 49 K N -0.362 119.999 120.400 -0.065 0.000 2.478 49 K HA 0.358 4.678 4.320 0.000 0.000 0.205 49 K C 1.018 177.497 176.600 -0.201 0.000 1.033 49 K CA -0.096 56.126 56.287 -0.108 0.000 1.091 49 K CB 1.400 33.809 32.500 -0.153 0.000 0.844 49 K HN -0.027 nan 8.250 nan 0.000 0.507 50 A N 0.020 122.688 122.820 -0.253 0.000 1.943 50 A HA 0.105 4.425 4.320 0.000 0.000 0.213 50 A C 0.363 177.846 177.584 -0.169 0.000 1.181 50 A CA 0.759 52.553 52.037 -0.405 0.000 0.653 50 A CB -0.005 18.429 19.000 -0.944 0.000 0.833 50 A HN 0.170 nan 8.150 nan 0.000 0.451 51 Y N -0.579 119.724 120.300 0.006 0.000 2.446 51 Y HA 0.444 4.994 4.550 0.000 0.000 0.338 51 Y C 0.531 176.417 175.900 -0.023 0.000 1.055 51 Y CA -1.236 56.826 58.100 -0.063 0.000 1.101 51 Y CB 1.357 39.736 38.460 -0.135 0.000 1.221 51 Y HN 0.134 nan 8.280 nan 0.000 0.460 52 V N 0.793 120.769 119.914 0.102 0.000 2.814 52 V HA 0.350 4.470 4.120 0.000 0.000 0.307 52 V C 0.023 176.167 176.094 0.083 0.000 1.089 52 V CA -0.239 62.085 62.300 0.039 0.000 1.212 52 V CB -0.069 31.675 31.823 -0.130 0.000 0.912 52 V HN 0.814 nan 8.190 nan 0.000 0.497 53 S N 2.002 117.774 115.700 0.120 0.000 2.720 53 S HA 0.596 5.066 4.470 0.000 0.000 0.287 53 S C -0.101 174.598 174.600 0.165 0.000 1.168 53 S CA -0.770 57.504 58.200 0.123 0.000 0.832 53 S CB 2.010 65.268 63.200 0.097 0.000 1.166 53 S HN 0.692 nan 8.310 nan 0.000 0.493 54 N N 0.557 119.333 118.700 0.126 0.000 2.171 54 N HA 0.079 4.819 4.740 0.000 0.000 0.212 54 N C 1.330 176.861 175.510 0.034 0.000 1.184 54 N CA 0.284 53.402 53.050 0.113 0.000 0.888 54 N CB 0.208 38.743 38.487 0.080 0.000 1.038 54 N HN 0.820 nan 8.380 nan 0.000 0.517 55 E N 0.761 120.982 120.200 0.035 0.000 2.118 55 E HA -0.105 4.245 4.350 0.000 0.000 0.195 55 E C 0.927 177.467 176.600 -0.101 0.000 0.992 55 E CA 1.164 57.553 56.400 -0.019 0.000 0.804 55 E CB -0.369 29.335 29.700 0.008 0.000 0.741 55 E HN -0.037 nan 8.360 nan 0.000 0.458 56 S N 1.139 116.777 115.700 -0.103 0.000 2.474 56 S HA 0.065 4.536 4.470 0.000 0.000 0.235 56 S C 1.958 176.071 174.600 -0.811 0.000 0.997 56 S CA 0.747 58.777 58.200 -0.283 0.000 0.949 56 S CB -0.192 62.948 63.200 -0.100 0.000 0.766 56 S HN 0.543 nan 8.310 nan 0.000 0.517 57 A N 1.228 123.547 122.820 -0.834 0.000 2.178 57 A HA 0.039 4.359 4.320 0.000 0.000 0.218 57 A C 1.864 179.086 177.584 -0.603 0.000 1.157 57 A CA 0.573 51.922 52.037 -1.147 0.000 0.689 57 A CB -0.655 18.062 19.000 -0.472 0.000 0.787 57 A HN 0.556 nan 8.150 nan 0.000 0.465 58 I N -0.798 119.550 120.570 -0.370 0.000 2.423 58 I HA -0.243 3.927 4.170 0.000 0.000 0.254 58 I C 2.102 178.127 176.117 -0.153 0.000 1.151 58 I CA 1.199 62.385 61.300 -0.189 0.000 1.421 58 I CB -0.051 37.878 38.000 -0.120 0.000 1.079 58 I HN 0.311 nan 8.210 nan 0.000 0.431 59 R N -0.412 119.952 120.500 -0.226 0.000 2.310 59 R HA 0.153 4.493 4.340 0.000 0.000 0.202 59 R C 0.118 176.513 176.300 0.158 0.000 0.933 59 R CA -0.019 56.055 56.100 -0.043 0.000 1.054 59 R CB 0.032 30.321 30.300 -0.018 0.000 0.985 59 R HN 0.248 nan 8.270 nan 0.000 0.489 60 F N -0.447 119.444 119.950 -0.098 0.000 2.403 60 F HA 0.348 4.875 4.527 0.000 0.000 0.326 60 F C 1.624 177.380 175.800 -0.072 0.000 1.081 60 F CA -1.341 56.594 58.000 -0.108 0.000 1.041 60 F CB 1.078 39.989 39.000 -0.149 0.000 1.234 60 F HN 0.002 nan 8.300 nan 0.000 0.503 61 G N 0.070 108.938 108.800 0.115 0.000 2.514 61 G HA2 0.037 3.997 3.960 0.000 0.000 0.245 61 G HA3 0.037 3.997 3.960 0.000 0.000 0.245 61 G C -0.206 174.724 174.900 0.050 0.000 1.488 61 G CA -0.521 44.607 45.100 0.047 0.000 1.063 61 G HN 0.524 nan 8.290 nan 0.000 0.557 62 S N 0.500 116.204 115.700 0.008 0.000 3.697 62 S HA 0.244 4.714 4.470 0.000 0.000 0.207 62 S C 0.700 175.285 174.600 -0.025 0.000 1.459 62 S CA -0.112 58.093 58.200 0.007 0.000 1.122 62 S CB -0.145 63.055 63.200 0.000 0.000 1.311 62 S HN 0.869 nan 8.310 nan 0.000 0.487 63 V N -2.228 117.653 119.914 -0.055 0.000 2.991 63 V HA 0.334 4.454 4.120 0.000 0.000 0.355 63 V C 0.859 176.871 176.094 -0.137 0.000 1.384 63 V CA -0.388 61.819 62.300 -0.154 0.000 1.171 63 V CB -0.084 31.557 31.823 -0.303 0.000 1.190 63 V HN 0.334 nan 8.190 nan 0.000 0.540 64 S N -0.101 115.628 115.700 0.049 0.000 2.489 64 S HA -0.015 4.455 4.470 0.000 0.000 0.228 64 S C 1.198 175.817 174.600 0.030 0.000 0.995 64 S CA 0.740 59.031 58.200 0.152 0.000 0.934 64 S CB -0.296 63.007 63.200 0.172 0.000 0.771 64 S HN 0.835 nan 8.310 nan 0.000 0.522 65 C N 2.987 122.281 119.300 -0.011 0.000 2.419 65 C HA 0.063 4.523 4.460 0.000 0.000 0.398 65 C C 1.407 176.364 174.990 -0.056 0.000 1.498 65 C CA -0.063 58.937 59.018 -0.030 0.000 1.494 65 C CB -2.148 25.583 27.740 -0.014 0.000 2.485 65 C HN 0.701 nan 8.230 nan 0.000 0.608 66 L N 4.086 125.239 121.223 -0.118 0.000 3.976 66 L HA -0.245 4.095 4.340 0.000 0.000 0.418 66 L C -0.111 176.637 176.870 -0.204 0.000 1.177 66 L CA 0.622 55.393 54.840 -0.115 0.000 0.968 66 L CB -1.779 40.301 42.059 0.035 0.000 1.933 66 L HN 0.888 nan 8.230 nan 0.000 0.976 67 Y N 0.135 120.163 120.300 -0.454 0.000 2.328 67 Y HA 0.587 5.137 4.550 0.000 0.000 0.337 67 Y C -0.180 175.332 175.900 -0.647 0.000 1.008 67 Y CA -0.501 57.420 58.100 -0.299 0.000 1.129 67 Y CB 0.721 39.193 38.460 0.019 0.000 1.185 67 Y HN 0.015 nan 8.280 nan 0.000 0.476 68 Y N 3.224 123.174 120.300 -0.584 0.000 2.534 68 Y HA 0.304 4.854 4.550 0.000 0.000 0.345 68 Y C -0.426 175.154 175.900 -0.533 0.000 1.031 68 Y CA -1.468 56.421 58.100 -0.352 0.000 1.022 68 Y CB 1.329 39.692 38.460 -0.162 0.000 1.292 68 Y HN 0.524 nan 8.280 nan 0.000 0.459 69 D N 1.685 122.060 120.400 -0.042 0.000 2.329 69 D HA 0.131 4.771 4.640 0.000 0.000 0.246 69 D C -0.049 176.284 176.300 0.055 0.000 1.111 69 D CA 0.267 54.279 54.000 0.019 0.000 0.941 69 D CB 0.726 41.601 40.800 0.125 0.000 1.169 69 D HN 0.682 nan 8.370 nan 0.000 0.441 70 N N 0.232 118.983 118.700 0.084 0.000 2.878 70 N HA -0.185 4.555 4.740 0.000 0.000 0.247 70 N C 0.930 176.530 175.510 0.150 0.000 1.021 70 N CA 0.569 53.705 53.050 0.143 0.000 0.873 70 N CB -0.835 37.732 38.487 0.134 0.000 1.128 70 N HN 0.471 nan 8.380 nan 0.000 0.571 71 R N -0.598 119.902 120.500 -0.001 0.000 2.062 71 R HA 0.015 4.355 4.340 0.000 0.000 0.229 71 R C 0.126 176.361 176.300 -0.108 0.000 1.128 71 R CA 0.877 56.894 56.100 -0.139 0.000 0.960 71 R CB -0.109 30.020 30.300 -0.285 0.000 0.855 71 R HN 0.184 nan 8.270 nan 0.000 0.432 72 Y N 0.030 120.369 120.300 0.065 0.000 2.544 72 Y HA -0.108 4.442 4.550 0.000 0.000 0.330 72 Y C 0.439 176.509 175.900 0.284 0.000 1.136 72 Y CA -0.247 57.913 58.100 0.100 0.000 1.417 72 Y CB 0.119 38.617 38.460 0.063 0.000 1.229 72 Y HN 0.018 nan 8.280 nan 0.000 0.532 73 W N 0.559 121.909 121.300 0.084 0.000 2.848 73 W HA 0.488 5.148 4.660 0.000 0.000 0.396 73 W C -0.311 176.120 176.519 -0.147 0.000 1.553 73 W CA -1.290 56.016 57.345 -0.066 0.000 1.488 73 W CB 0.213 29.622 29.460 -0.085 0.000 1.732 73 W HN 0.128 nan 8.180 nan 0.000 0.681 74 T N 2.216 116.661 114.554 -0.181 0.000 2.795 74 T HA 0.334 4.684 4.350 0.000 0.000 0.282 74 T C -0.035 174.511 174.700 -0.256 0.000 0.980 74 T CA -0.618 61.244 62.100 -0.398 0.000 1.012 74 T CB 0.686 69.018 68.868 -0.893 0.000 0.936 74 T HN 0.224 nan 8.240 nan 0.000 0.457 75 M N 4.236 123.829 119.600 -0.012 0.000 2.238 75 M HA 0.159 4.639 4.480 0.000 0.000 0.350 75 M C -0.383 176.144 176.300 0.378 0.000 1.321 75 M CA -0.346 55.058 55.300 0.173 0.000 1.097 75 M CB 0.469 33.138 32.600 0.115 0.000 1.713 75 M HN 0.692 nan 8.290 nan 0.000 0.455 76 W N 8.840 130.334 121.300 0.324 0.000 2.437 76 W HA 0.184 4.844 4.660 0.000 0.000 0.312 76 W C -0.100 176.524 176.519 0.174 0.000 1.242 76 W CA -0.214 57.321 57.345 0.315 0.000 1.340 76 W CB 0.441 30.046 29.460 0.243 0.000 1.327 76 W HN 0.905 nan 8.180 nan 0.000 0.476 77 K N 1.934 122.112 120.400 -0.369 0.000 1.751 77 K HA -0.307 4.013 4.320 0.000 0.000 0.134 77 K C -0.331 176.224 176.600 -0.075 0.000 1.167 77 K CA 1.427 57.524 56.287 -0.317 0.000 0.330 77 K CB -1.373 30.860 32.500 -0.444 0.000 0.663 77 K HN 0.530 nan 8.250 nan 0.000 0.817 78 L N 1.100 122.302 121.223 -0.034 0.000 2.309 78 L HA 0.488 4.828 4.340 0.000 0.000 0.261 78 L C -2.414 174.429 176.870 -0.045 0.000 1.021 78 L CA -2.336 52.509 54.840 0.008 0.000 0.823 78 L CB 1.839 43.934 42.059 0.058 0.000 1.366 78 L HN 0.330 nan 8.230 nan 0.000 0.423 79 P HA 0.089 nan 4.420 nan 0.000 0.267 79 P C -0.645 176.321 177.300 -0.557 0.000 1.200 79 P CA 0.210 63.087 63.100 -0.372 0.000 0.772 79 P CB 0.339 31.635 31.700 -0.675 0.000 0.855 80 M N 2.287 121.697 119.600 -0.316 0.000 3.561 80 M HA 0.213 4.693 4.480 0.000 0.000 0.230 80 M C -0.508 175.729 176.300 -0.105 0.000 1.387 80 M CA -0.251 54.965 55.300 -0.141 0.000 1.570 80 M CB -0.806 31.786 32.600 -0.014 0.000 1.057 80 M HN 0.178 nan 8.290 nan 0.000 0.607 81 F N 0.965 120.970 119.950 0.091 0.000 2.578 81 F HA 0.269 4.796 4.527 0.000 0.000 0.376 81 F C 1.604 177.441 175.800 0.062 0.000 1.085 81 F CA 1.076 59.123 58.000 0.078 0.000 1.260 81 F CB -0.014 39.020 39.000 0.056 0.000 1.095 81 F HN 0.772 nan 8.300 nan 0.000 0.573 82 G N 1.063 110.007 108.800 0.241 0.000 2.179 82 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 82 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 82 G C 0.281 175.241 174.900 0.100 0.000 0.977 82 G CA -0.195 44.992 45.100 0.146 0.000 0.641 82 G HN 0.945 nan 8.290 nan 0.000 0.533 83 C N 1.416 120.773 119.300 0.095 0.000 2.651 83 C HA 0.661 5.121 4.460 0.000 0.000 0.410 83 C C 1.613 176.636 174.990 0.054 0.000 1.372 83 C CA 0.196 59.254 59.018 0.067 0.000 1.707 83 C CB -0.500 27.275 27.740 0.059 0.000 2.501 83 C HN 0.493 nan 8.230 nan 0.000 0.598 84 R N 2.389 122.914 120.500 0.042 0.000 2.596 84 R HA 0.219 4.559 4.340 0.000 0.000 0.369 84 R C -0.803 175.512 176.300 0.024 0.000 1.042 84 R CA -0.200 55.916 56.100 0.026 0.000 1.120 84 R CB 0.207 30.518 30.300 0.018 0.000 1.353 84 R HN 0.676 nan 8.270 nan 0.000 0.564 85 D N 1.172 121.591 120.400 0.033 0.000 2.461 85 D HA 0.178 4.818 4.640 0.000 0.000 0.240 85 D C -1.611 174.712 176.300 0.039 0.000 1.094 85 D CA -2.513 51.506 54.000 0.032 0.000 0.868 85 D CB 1.769 42.588 40.800 0.033 0.000 1.062 85 D HN -0.146 nan 8.370 nan 0.000 0.530 86 P HA -0.147 nan 4.420 nan 0.000 0.218 86 P C 1.621 178.948 177.300 0.045 0.000 1.148 86 P CA 0.942 64.070 63.100 0.047 0.000 0.822 86 P CB 0.284 32.012 31.700 0.047 0.000 0.784 87 M N -0.950 118.673 119.600 0.038 0.000 2.229 87 M HA -0.154 4.326 4.480 0.000 0.000 0.264 87 M C 2.539 178.862 176.300 0.039 0.000 1.063 87 M CA 1.654 56.975 55.300 0.035 0.000 1.114 87 M CB -0.671 31.946 32.600 0.028 0.000 1.387 87 M HN -0.055 nan 8.290 nan 0.000 0.420 88 Q N -0.027 119.799 119.800 0.043 0.000 2.084 88 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 88 Q C 1.974 178.010 176.000 0.059 0.000 0.978 88 Q CA 1.482 57.316 55.803 0.051 0.000 0.844 88 Q CB 0.072 28.841 28.738 0.052 0.000 0.898 88 Q HN 0.359 nan 8.270 nan 0.000 0.426 89 V N 0.706 120.654 119.914 0.056 0.000 2.295 89 V HA -0.294 3.826 4.120 0.000 0.000 0.246 89 V C 2.190 178.310 176.094 0.044 0.000 1.049 89 V CA 1.674 64.008 62.300 0.056 0.000 1.024 89 V CB -0.593 31.264 31.823 0.056 0.000 0.648 89 V HN 0.392 nan 8.190 nan 0.000 0.447 90 L N -0.654 120.593 121.223 0.041 0.000 2.083 90 L HA -0.164 4.176 4.340 0.000 0.000 0.209 90 L C 2.799 179.679 176.870 0.016 0.000 1.083 90 L CA 1.596 56.453 54.840 0.029 0.000 0.752 90 L CB -0.633 41.445 42.059 0.032 0.000 0.899 90 L HN 0.223 nan 8.230 nan 0.000 0.433 91 R N -0.246 120.271 120.500 0.028 0.000 2.096 91 R HA -0.139 4.201 4.340 0.000 0.000 0.235 91 R C 2.206 178.527 176.300 0.035 0.000 1.127 91 R CA 1.016 57.133 56.100 0.029 0.000 0.968 91 R CB -0.177 30.148 30.300 0.041 0.000 0.861 91 R HN 0.351 nan 8.270 nan 0.000 0.440 92 E N 0.697 120.933 120.200 0.060 0.000 2.150 92 E HA -0.123 4.227 4.350 0.000 0.000 0.193 92 E C 2.048 178.597 176.600 -0.086 0.000 0.985 92 E CA 0.822 57.278 56.400 0.093 0.000 0.814 92 E CB -0.095 29.723 29.700 0.195 0.000 0.752 92 E HN 0.387 nan 8.360 nan 0.000 0.466 93 I N 0.582 121.103 120.570 -0.082 0.000 2.163 93 I HA -0.270 3.900 4.170 0.000 0.000 0.243 93 I C 2.413 178.424 176.117 -0.178 0.000 1.085 93 I CA 0.892 62.106 61.300 -0.143 0.000 1.347 93 I CB -0.400 37.558 38.000 -0.069 0.000 1.044 93 I HN -0.061 nan 8.210 nan 0.000 0.408 94 V N 1.066 120.915 119.914 -0.109 0.000 2.332 94 V HA -0.313 3.807 4.120 0.000 0.000 0.248 94 V C 2.711 178.714 176.094 -0.151 0.000 1.055 94 V CA 2.087 64.324 62.300 -0.105 0.000 1.038 94 V CB -1.048 30.745 31.823 -0.052 0.000 0.651 94 V HN 0.515 nan 8.190 nan 0.000 0.450 95 A N -1.155 121.585 122.820 -0.133 0.000 1.898 95 A HA -0.274 4.046 4.320 0.000 0.000 0.216 95 A C 2.423 179.737 177.584 -0.451 0.000 1.181 95 A CA 1.999 53.972 52.037 -0.107 0.000 0.620 95 A CB -1.164 17.925 19.000 0.148 0.000 0.819 95 A HN 0.609 nan 8.150 nan 0.000 0.442 96 C N -0.012 118.718 119.300 -0.949 0.000 2.432 96 C HA -0.116 4.344 4.460 0.000 0.000 0.277 96 C C 3.225 177.769 174.990 -0.743 0.000 1.249 96 C CA 2.357 60.402 59.018 -1.622 0.000 1.725 96 C CB -1.406 25.399 27.740 -1.558 0.000 2.028 96 C HN 0.742 nan 8.230 nan 0.000 0.477 97 T N -1.190 113.095 114.554 -0.449 0.000 2.915 97 T HA -0.182 4.168 4.350 0.000 0.000 0.269 97 T C 1.880 176.452 174.700 -0.214 0.000 1.071 97 T CA 1.747 63.690 62.100 -0.262 0.000 1.132 97 T CB -0.508 68.248 68.868 -0.186 0.000 0.878 97 T HN 0.737 nan 8.240 nan 0.000 0.479 98 K N 1.445 121.712 120.400 -0.222 0.000 2.057 98 K HA 0.117 4.437 4.320 0.000 0.000 0.206 98 K C 2.570 179.045 176.600 -0.209 0.000 1.050 98 K CA 1.078 57.263 56.287 -0.170 0.000 0.935 98 K CB -0.543 31.882 32.500 -0.125 0.000 0.715 98 K HN 0.395 nan 8.250 nan 0.000 0.439 99 A N 0.104 122.754 122.820 -0.282 0.000 1.968 99 A HA 0.011 4.331 4.320 0.000 0.000 0.217 99 A C 0.550 177.688 177.584 -0.745 0.000 1.169 99 A CA 0.794 52.573 52.037 -0.429 0.000 0.638 99 A CB -0.070 18.758 19.000 -0.286 0.000 0.812 99 A HN 0.297 nan 8.150 nan 0.000 0.446 100 F N -0.469 119.323 119.950 -0.262 0.000 2.523 100 F HA 0.306 4.833 4.527 0.000 0.000 0.322 100 F C -1.782 173.903 175.800 -0.192 0.000 1.361 100 F CA -1.663 56.199 58.000 -0.229 0.000 1.151 100 F CB 1.640 40.414 39.000 -0.376 0.000 1.391 100 F HN 0.085 nan 8.300 nan 0.000 0.566 101 P HA -0.052 nan 4.420 nan 0.000 0.233 101 P C 0.281 177.543 177.300 -0.063 0.000 1.167 101 P CA 1.123 64.178 63.100 -0.074 0.000 0.770 101 P CB 0.442 32.093 31.700 -0.083 0.000 0.837 102 D N -0.722 119.664 120.400 -0.024 0.000 2.395 102 D HA 0.226 4.866 4.640 0.000 0.000 0.213 102 D C 0.801 177.061 176.300 -0.066 0.000 1.110 102 D CA -0.009 53.965 54.000 -0.043 0.000 0.835 102 D CB 0.584 41.383 40.800 -0.003 0.000 0.965 102 D HN 0.111 nan 8.370 nan 0.000 0.505 103 A N 0.116 122.914 122.820 -0.037 0.000 2.282 103 A HA 0.497 4.817 4.320 0.000 0.000 0.319 103 A C -0.721 176.751 177.584 -0.186 0.000 1.121 103 A CA -0.476 51.534 52.037 -0.044 0.000 0.836 103 A CB 0.595 19.648 19.000 0.089 0.000 1.146 103 A HN -0.022 nan 8.150 nan 0.000 0.494 104 Y N 0.138 120.311 120.300 -0.213 0.000 2.346 104 Y HA 0.412 4.962 4.550 0.000 0.000 0.330 104 Y C 0.297 176.135 175.900 -0.104 0.000 1.178 104 Y CA 0.540 58.488 58.100 -0.252 0.000 1.331 104 Y CB 1.075 39.265 38.460 -0.450 0.000 1.253 104 Y HN 0.319 nan 8.280 nan 0.000 0.529 105 V N 4.537 124.551 119.914 0.166 0.000 2.686 105 V HA 0.566 4.686 4.120 0.000 0.000 0.306 105 V C -0.754 175.461 176.094 0.202 0.000 1.065 105 V CA -1.195 61.235 62.300 0.217 0.000 0.894 105 V CB 1.988 33.827 31.823 0.026 0.000 1.004 105 V HN 0.780 nan 8.190 nan 0.000 0.424 106 R N 3.679 124.309 120.500 0.217 0.000 2.686 106 R HA 0.845 5.185 4.340 0.000 0.000 0.286 106 R C -1.595 174.619 176.300 -0.144 0.000 0.969 106 R CA -0.876 55.205 56.100 -0.032 0.000 0.898 106 R CB 2.260 32.461 30.300 -0.165 0.000 1.183 106 R HN 0.535 nan 8.270 nan 0.000 0.456 107 L N 3.577 124.584 121.223 -0.361 0.000 2.275 107 L HA 0.499 4.839 4.340 0.000 0.000 0.288 107 L C -0.541 176.043 176.870 -0.477 0.000 1.046 107 L CA -0.363 54.227 54.840 -0.417 0.000 0.805 107 L CB 1.651 43.370 42.059 -0.567 0.000 1.193 107 L HN 0.668 nan 8.230 nan 0.000 0.426 108 V N 2.330 122.032 119.914 -0.354 0.000 3.126 108 V HA 1.074 5.194 4.120 0.000 0.000 0.314 108 V C -0.615 175.210 176.094 -0.448 0.000 1.138 108 V CA -0.190 61.852 62.300 -0.431 0.000 1.034 108 V CB 1.431 32.954 31.823 -0.501 0.000 1.075 108 V HN 1.171 nan 8.190 nan 0.000 0.442 109 A N 1.306 123.799 122.820 -0.545 0.000 2.515 109 A HA 0.923 5.243 4.320 0.000 0.000 0.298 109 A C -1.514 175.686 177.584 -0.640 0.000 1.059 109 A CA -0.471 51.295 52.037 -0.453 0.000 0.698 109 A CB 1.537 20.485 19.000 -0.087 0.000 1.289 109 A HN 0.869 nan 8.150 nan 0.000 0.404 110 F N 0.939 120.852 119.950 -0.063 0.000 2.480 110 F HA 0.501 5.028 4.527 0.000 0.000 0.329 110 F C 0.187 175.949 175.800 -0.063 0.000 1.091 110 F CA -0.555 57.397 58.000 -0.080 0.000 0.972 110 F CB 1.889 40.888 39.000 -0.001 0.000 1.150 110 F HN 0.539 nan 8.300 nan 0.000 0.467 111 D N 2.067 122.503 120.400 0.059 0.000 2.349 111 D HA 0.089 4.729 4.640 0.000 0.000 0.232 111 D C 0.481 176.874 176.300 0.156 0.000 1.071 111 D CA -0.324 53.735 54.000 0.098 0.000 0.832 111 D CB 0.818 41.568 40.800 -0.084 0.000 1.086 111 D HN 0.616 nan 8.370 nan 0.000 0.504 112 N N 3.381 122.198 118.700 0.194 0.000 2.463 112 N HA -0.130 4.610 4.740 0.000 0.000 0.181 112 N C 0.769 176.337 175.510 0.096 0.000 1.078 112 N CA 0.554 53.686 53.050 0.137 0.000 0.902 112 N CB 0.233 38.806 38.487 0.144 0.000 0.970 112 N HN 0.367 nan 8.380 nan 0.000 0.451 113 Q N 1.190 121.055 119.800 0.109 0.000 2.089 113 Q HA 0.105 4.445 4.340 0.000 0.000 0.195 113 Q C 1.563 177.601 176.000 0.064 0.000 0.963 113 Q CA 1.014 56.866 55.803 0.083 0.000 0.834 113 Q CB -0.121 28.675 28.738 0.096 0.000 0.906 113 Q HN 0.494 nan 8.270 nan 0.000 0.452 114 K N 0.823 121.262 120.400 0.066 0.000 2.296 114 K HA -0.052 4.268 4.320 0.000 0.000 0.200 114 K C 0.277 176.897 176.600 0.034 0.000 1.048 114 K CA 0.034 56.346 56.287 0.041 0.000 0.966 114 K CB 0.110 32.625 32.500 0.024 0.000 0.754 114 K HN 0.213 nan 8.250 nan 0.000 0.466 115 Q N 0.889 120.717 119.800 0.047 0.000 2.448 115 Q HA -0.192 4.148 4.340 0.000 0.000 0.356 115 Q C -1.621 174.406 176.000 0.045 0.000 1.430 115 Q CA 0.101 55.930 55.803 0.043 0.000 1.011 115 Q CB -0.905 27.847 28.738 0.023 0.000 1.203 115 Q HN 0.118 nan 8.270 nan 0.000 0.351 116 V N 1.123 121.078 119.914 0.067 0.000 3.147 116 V HA 0.315 4.435 4.120 0.000 0.000 0.299 116 V C -1.059 175.106 176.094 0.117 0.000 1.302 116 V CA -0.495 61.848 62.300 0.071 0.000 1.015 116 V CB 2.170 33.995 31.823 0.002 0.000 1.086 116 V HN 0.504 nan 8.190 nan 0.000 0.437 117 Q N 2.402 122.285 119.800 0.139 0.000 2.311 117 Q HA 0.228 4.568 4.340 0.000 0.000 0.272 117 Q C 0.286 176.150 176.000 -0.227 0.000 1.012 117 Q CA 0.331 56.090 55.803 -0.072 0.000 0.891 117 Q CB 0.969 29.628 28.738 -0.131 0.000 1.201 117 Q HN 0.747 nan 8.270 nan 0.000 0.391 118 I N 0.939 121.269 120.570 -0.400 0.000 4.139 118 I HA 0.263 4.433 4.170 0.000 0.000 0.335 118 I C -0.393 175.465 176.117 -0.432 0.000 1.327 118 I CA -0.192 60.805 61.300 -0.505 0.000 1.112 118 I CB 0.222 37.648 38.000 -0.956 0.000 1.058 118 I HN 0.586 nan 8.210 nan 0.000 0.396 119 M N -0.375 119.017 119.600 -0.347 0.000 2.682 119 M HA 0.938 5.418 4.480 0.000 0.000 0.272 119 M C -0.591 175.584 176.300 -0.208 0.000 1.232 119 M CA -0.589 54.602 55.300 -0.182 0.000 0.849 119 M CB 1.609 34.209 32.600 -0.001 0.000 1.695 119 M HN 0.079 nan 8.290 nan 0.000 0.481 120 G N 1.073 109.797 108.800 -0.125 0.000 2.498 120 G HA2 0.630 4.590 3.960 0.000 0.000 0.301 120 G HA3 0.630 4.590 3.960 0.000 0.000 0.301 120 G C -1.985 172.886 174.900 -0.050 0.000 1.577 120 G CA -0.577 44.394 45.100 -0.216 0.000 0.868 120 G HN 1.744 nan 8.290 nan 0.000 0.599 121 F N -0.113 119.792 119.950 -0.074 0.000 2.719 121 F HA 0.780 5.307 4.527 0.000 0.000 0.309 121 F C -1.322 174.479 175.800 0.002 0.000 1.138 121 F CA -1.615 56.381 58.000 -0.007 0.000 0.943 121 F CB 1.321 40.414 39.000 0.155 0.000 1.304 121 F HN 0.559 nan 8.300 nan 0.000 0.445 122 L N 2.491 123.852 121.223 0.230 0.000 2.380 122 L HA 0.515 4.855 4.340 0.000 0.000 0.273 122 L C 0.623 177.591 176.870 0.163 0.000 1.138 122 L CA 0.095 54.977 54.840 0.070 0.000 0.832 122 L CB 1.632 43.644 42.059 -0.079 0.000 1.124 122 L HN 0.799 nan 8.230 nan 0.000 0.454 123 V N 0.851 120.796 119.914 0.052 0.000 3.612 123 V HA 0.361 4.481 4.120 0.000 0.000 0.268 123 V C 0.176 176.259 176.094 -0.017 0.000 1.365 123 V CA 0.066 62.405 62.300 0.065 0.000 1.044 123 V CB -0.272 31.572 31.823 0.034 0.000 0.820 123 V HN 0.840 nan 8.190 nan 0.000 0.444 124 Q N 1.595 121.357 119.800 -0.065 0.000 2.340 124 Q HA 0.592 4.933 4.340 0.000 0.000 0.276 124 Q C -1.181 174.675 176.000 -0.240 0.000 1.048 124 Q CA -0.802 54.921 55.803 -0.133 0.000 0.832 124 Q CB 2.722 31.384 28.738 -0.127 0.000 1.373 124 Q HN 0.699 nan 8.270 nan 0.000 0.409 125 R N 1.642 121.934 120.500 -0.346 0.000 2.807 125 R HA 0.740 5.080 4.340 0.000 0.000 0.276 125 R C -2.770 173.221 176.300 -0.515 0.000 0.979 125 R CA -2.000 53.714 56.100 -0.644 0.000 0.928 125 R CB 1.295 31.252 30.300 -0.573 0.000 1.191 125 R HN 0.308 nan 8.270 nan 0.000 0.471 126 P HA 0.070 nan 4.420 nan 0.000 0.268 126 P C -0.300 176.910 177.300 -0.149 0.000 1.205 126 P CA -0.312 62.598 63.100 -0.317 0.000 0.771 126 P CB 0.711 32.238 31.700 -0.288 0.000 0.858 127 K N 0.515 120.869 120.400 -0.077 0.000 2.280 127 K HA -0.109 4.211 4.320 0.000 0.000 0.202 127 K C 1.737 178.359 176.600 0.037 0.000 1.047 127 K CA 1.393 57.676 56.287 -0.007 0.000 0.942 127 K CB -0.318 32.175 32.500 -0.012 0.000 0.739 127 K HN 0.471 nan 8.250 nan 0.000 0.457 128 T N 0.328 114.895 114.554 0.022 0.000 3.085 128 T HA 0.109 4.459 4.350 0.000 0.000 0.263 128 T C 0.436 175.197 174.700 0.100 0.000 1.127 128 T CA 0.058 62.187 62.100 0.049 0.000 1.103 128 T CB -0.114 68.774 68.868 0.034 0.000 0.921 128 T HN 0.206 nan 8.240 nan 0.000 0.510 129 A N 1.428 124.336 122.820 0.147 0.000 2.520 129 A HA 0.413 4.733 4.320 0.000 0.000 0.245 129 A C 0.946 178.719 177.584 0.314 0.000 1.072 129 A CA -0.150 52.056 52.037 0.282 0.000 0.761 129 A CB 0.201 19.410 19.000 0.349 0.000 1.004 129 A HN 0.412 nan 8.150 nan 0.000 0.499 130 R N 1.559 122.189 120.500 0.216 0.000 2.600 130 R HA 0.071 4.411 4.340 0.000 0.000 0.392 130 R C -0.688 175.627 176.300 0.026 0.000 1.032 130 R CA 0.284 56.409 56.100 0.042 0.000 1.139 130 R CB 0.522 30.830 30.300 0.015 0.000 1.400 130 R HN 0.880 nan 8.270 nan 0.000 0.566 131 D N 0.083 120.611 120.400 0.213 0.000 2.424 131 D HA 0.035 4.675 4.640 0.000 0.000 0.220 131 D C 0.347 176.798 176.300 0.252 0.000 1.150 131 D CA -0.353 53.759 54.000 0.187 0.000 0.831 131 D CB -0.348 40.589 40.800 0.229 0.000 0.981 131 D HN 0.149 nan 8.370 nan 0.000 0.500 132 F N -1.393 118.610 119.950 0.088 0.000 2.629 132 F HA 0.722 5.249 4.527 0.000 0.000 0.316 132 F C -0.911 174.895 175.800 0.010 0.000 1.081 132 F CA -1.193 56.850 58.000 0.072 0.000 0.954 132 F CB 1.281 40.379 39.000 0.162 0.000 1.337 132 F HN -0.371 nan 8.300 nan 0.000 0.474 133 Q N 2.135 121.915 119.800 -0.034 0.000 2.345 133 Q HA 0.484 4.824 4.340 0.000 0.000 0.268 133 Q C -2.652 173.354 176.000 0.009 0.000 1.054 133 Q CA -2.053 53.650 55.803 -0.166 0.000 0.835 133 Q CB 2.038 30.666 28.738 -0.182 0.000 1.339 133 Q HN 0.468 nan 8.270 nan 0.000 0.447 134 P HA 0.067 nan 4.420 nan 0.000 0.272 134 P C 0.091 177.389 177.300 -0.003 0.000 1.230 134 P CA 0.070 63.196 63.100 0.043 0.000 0.788 134 P CB 0.632 32.336 31.700 0.006 0.000 0.949 135 A N 2.995 125.830 122.820 0.025 0.000 1.903 135 A HA -0.270 4.050 4.320 0.000 0.000 0.219 135 A C 1.685 179.258 177.584 -0.018 0.000 1.191 135 A CA 2.383 54.429 52.037 0.014 0.000 0.638 135 A CB -1.556 17.471 19.000 0.046 0.000 0.823 135 A HN 0.753 nan 8.150 nan 0.000 0.451 136 N N -0.782 117.907 118.700 -0.018 0.000 2.521 136 N HA -0.052 4.688 4.740 0.000 0.000 0.188 136 N C 0.777 176.250 175.510 -0.062 0.000 1.146 136 N CA 1.036 54.071 53.050 -0.025 0.000 0.893 136 N CB -0.174 38.306 38.487 -0.013 0.000 0.975 136 N HN 0.549 nan 8.380 nan 0.000 0.451 137 K N -0.109 120.231 120.400 -0.100 0.000 2.414 137 K HA 0.268 4.588 4.320 0.000 0.000 0.204 137 K C 1.031 177.488 176.600 -0.238 0.000 1.026 137 K CA -0.238 55.965 56.287 -0.140 0.000 1.108 137 K CB 0.663 33.086 32.500 -0.129 0.000 0.855 137 K HN 0.109 nan 8.250 nan 0.000 0.517 138 R N 0.844 121.151 120.500 -0.320 0.000 2.148 138 R HA -0.021 4.319 4.340 0.000 0.000 0.223 138 R C 0.877 176.696 176.300 -0.801 0.000 1.088 138 R CA 0.863 56.559 56.100 -0.673 0.000 0.985 138 R CB 0.176 29.963 30.300 -0.854 0.000 0.880 138 R HN 0.057 nan 8.270 nan 0.000 0.451 139 S N -0.599 114.872 115.700 -0.382 0.000 2.599 139 S HA 0.645 5.115 4.470 0.000 0.000 0.294 139 S C -0.251 174.298 174.600 -0.085 0.000 1.094 139 S CA -0.919 57.182 58.200 -0.165 0.000 0.931 139 S CB 2.244 65.492 63.200 0.081 0.000 1.093 139 S HN 0.002 nan 8.310 nan 0.000 0.488 140 V N 0.000 119.890 119.914 -0.040 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.282 62.300 -0.031 0.000 1.235 140 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556