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 3hei_1_N DATA FIRST_RESID 18 DATA SEQUENCE ADRHTVFWNS SNPKFRNEDY TIHVQLNDYV DIIcPHYEDH SVADAAMEQY DATA SEQUENCE ILYLVEHEEY QLcQPQSKDQ VRWQcNRPSA KHGPEKLSEK FQRFTPFTLG DATA SEQUENCE KEFKEGHSYY YISKPIHQHE DRcLRLKVTV KI 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.658 177.584 0.123 0.000 1.274 18 A CA 0.000 52.196 52.037 0.264 0.000 0.836 18 A CB 0.000 19.166 19.000 0.277 0.000 0.831 19 D N 1.442 121.898 120.400 0.093 0.000 2.256 19 D HA 0.598 5.244 4.640 0.009 0.000 0.250 19 D C -0.163 176.125 176.300 -0.020 0.000 1.093 19 D CA 0.196 54.182 54.000 -0.022 0.000 0.882 19 D CB 0.743 41.501 40.800 -0.070 0.000 1.185 19 D HN 0.409 nan 8.370 nan 0.000 0.437 20 R N 1.719 122.133 120.500 -0.144 0.000 2.589 20 R HA 0.453 4.798 4.340 0.009 0.000 0.293 20 R C -0.376 175.739 176.300 -0.308 0.000 0.963 20 R CA -0.790 55.252 56.100 -0.097 0.000 0.905 20 R CB 1.689 31.922 30.300 -0.112 0.000 1.144 20 R HN 0.504 nan 8.270 nan 0.000 0.459 21 H N 1.309 120.355 119.070 -0.041 0.000 2.539 21 H HA 0.224 4.785 4.556 0.009 0.000 0.332 21 H C -0.465 174.805 175.328 -0.096 0.000 1.031 21 H CA -0.537 55.469 56.048 -0.070 0.000 1.206 21 H CB 2.143 31.839 29.762 -0.110 0.000 1.446 21 H HN 0.410 nan 8.280 nan 0.000 0.496 22 T N 3.470 118.009 114.554 -0.025 0.000 2.799 22 T HA 0.311 4.666 4.350 0.009 0.000 0.286 22 T C 0.199 174.805 174.700 -0.157 0.000 0.973 22 T CA -0.556 61.446 62.100 -0.163 0.000 1.035 22 T CB 1.125 69.857 68.868 -0.228 0.000 0.932 22 T HN 0.218 nan 8.240 nan 0.000 0.469 23 V N 4.349 124.134 119.914 -0.215 0.000 2.443 23 V HA 0.400 4.525 4.120 0.009 0.000 0.293 23 V C -0.895 175.174 176.094 -0.041 0.000 1.021 23 V CA -0.900 61.385 62.300 -0.025 0.000 0.848 23 V CB 1.103 32.945 31.823 0.032 0.000 0.998 23 V HN 0.848 nan 8.190 nan 0.000 0.424 24 F N 4.260 124.401 119.950 0.318 0.000 2.368 24 F HA 0.259 4.790 4.527 0.008 0.000 0.362 24 F C 0.388 176.405 175.800 0.362 0.000 1.137 24 F CA -0.162 58.009 58.000 0.286 0.000 1.161 24 F CB 0.661 39.775 39.000 0.190 0.000 1.265 24 F HN 0.551 nan 8.300 nan 0.000 0.530 25 W N 6.834 128.291 121.300 0.262 0.000 2.247 25 W HA 0.272 4.936 4.660 0.006 0.000 0.394 25 W C -1.082 175.395 176.519 -0.071 0.000 0.939 25 W CA -0.401 56.949 57.345 0.008 0.000 1.548 25 W CB 0.018 29.464 29.460 -0.024 0.000 1.610 25 W HN 0.590 nan 8.180 nan 0.000 0.336 26 N N 1.139 119.783 118.700 -0.093 0.000 2.264 26 N HA 0.010 4.756 4.740 0.009 0.000 0.288 26 N C 0.751 176.214 175.510 -0.077 0.000 1.094 26 N CA -0.269 52.848 53.050 0.112 0.000 0.817 26 N CB 2.048 40.607 38.487 0.120 0.000 1.604 26 N HN 0.058 nan 8.380 nan 0.000 0.473 27 S N -0.602 115.127 115.700 0.048 0.000 2.507 27 S HA -0.142 4.333 4.470 0.009 0.000 0.235 27 S C 1.695 176.313 174.600 0.030 0.000 0.988 27 S CA 0.955 59.156 58.200 0.001 0.000 0.944 27 S CB -0.132 63.124 63.200 0.094 0.000 0.762 27 S HN 0.558 nan 8.310 nan 0.000 0.526 28 S N 1.612 117.345 115.700 0.055 0.000 2.527 28 S HA 0.082 4.557 4.470 0.009 0.000 0.222 28 S C 0.602 175.235 174.600 0.054 0.000 0.985 28 S CA -0.320 57.913 58.200 0.054 0.000 0.921 28 S CB -0.719 62.517 63.200 0.060 0.000 0.772 28 S HN 0.529 nan 8.310 nan 0.000 0.529 29 N N 2.910 121.661 118.700 0.085 0.000 2.420 29 N HA 0.214 4.959 4.740 0.009 0.000 0.262 29 N C -1.759 173.817 175.510 0.110 0.000 1.144 29 N CA -1.912 51.220 53.050 0.137 0.000 0.952 29 N CB 1.515 40.192 38.487 0.318 0.000 1.081 29 N HN 0.156 nan 8.380 nan 0.000 0.480 30 P HA -0.081 nan 4.420 nan 0.000 0.226 30 P C 0.475 177.715 177.300 -0.100 0.000 1.153 30 P CA 1.004 64.093 63.100 -0.018 0.000 0.777 30 P CB 0.373 32.051 31.700 -0.036 0.000 0.794 31 K N -1.010 119.255 120.400 -0.225 0.000 2.360 31 K HA -0.062 4.263 4.320 0.009 0.000 0.201 31 K C 1.340 177.548 176.600 -0.653 0.000 1.046 31 K CA 1.003 56.912 56.287 -0.629 0.000 0.945 31 K CB -0.476 31.285 32.500 -1.233 0.000 0.750 31 K HN 0.201 nan 8.250 nan 0.000 0.464 32 F N 1.229 121.021 119.950 -0.263 0.000 2.797 32 F HA 0.073 4.606 4.527 0.009 0.000 0.302 32 F C 2.002 177.750 175.800 -0.088 0.000 1.130 32 F CA 0.086 58.006 58.000 -0.133 0.000 1.387 32 F CB 0.012 38.917 39.000 -0.159 0.000 1.107 32 F HN -0.007 nan 8.300 nan 0.000 0.577 33 R N -0.284 120.244 120.500 0.047 0.000 2.148 33 R HA -0.060 4.286 4.340 0.009 0.000 0.227 33 R C 0.683 177.000 176.300 0.029 0.000 1.103 33 R CA 1.496 57.619 56.100 0.038 0.000 0.983 33 R CB -0.472 29.834 30.300 0.010 0.000 0.874 33 R HN 0.107 nan 8.270 nan 0.000 0.451 34 N N 0.762 119.470 118.700 0.015 0.000 2.214 34 N HA 0.037 4.782 4.740 0.009 0.000 0.214 34 N C -0.698 174.832 175.510 0.033 0.000 1.132 34 N CA 0.137 53.198 53.050 0.018 0.000 0.856 34 N CB 0.687 39.178 38.487 0.005 0.000 1.020 34 N HN 0.302 nan 8.380 nan 0.000 0.509 35 E N 0.046 120.277 120.200 0.053 0.000 2.971 35 E HA -0.199 4.156 4.350 0.009 0.000 0.278 35 E C -0.791 175.865 176.600 0.093 0.000 1.009 35 E CA 1.025 57.462 56.400 0.062 0.000 0.862 35 E CB -1.026 28.680 29.700 0.010 0.000 1.436 35 E HN 0.511 nan 8.360 nan 0.000 0.434 36 D N -0.658 119.809 120.400 0.111 0.000 2.620 36 D HA -0.027 4.619 4.640 0.009 0.000 0.260 36 D C -0.287 176.122 176.300 0.182 0.000 1.367 36 D CA -0.484 53.615 54.000 0.164 0.000 0.805 36 D CB -0.619 40.248 40.800 0.111 0.000 1.096 36 D HN 0.367 nan 8.370 nan 0.000 0.488 37 Y N 1.554 121.823 120.300 -0.051 0.000 2.745 37 Y HA 0.190 4.745 4.550 0.008 0.000 0.335 37 Y C -0.546 175.320 175.900 -0.056 0.000 1.212 37 Y CA 0.516 58.513 58.100 -0.172 0.000 1.535 37 Y CB 0.390 38.536 38.460 -0.523 0.000 1.220 37 Y HN -0.116 nan 8.280 nan 0.000 0.531 38 T N 7.906 122.610 114.554 0.251 0.000 2.921 38 T HA 0.472 4.828 4.350 0.009 0.000 0.297 38 T C -0.684 174.029 174.700 0.022 0.000 1.013 38 T CA -0.661 61.480 62.100 0.069 0.000 0.990 38 T CB 1.235 70.154 68.868 0.086 0.000 1.023 38 T HN 0.612 nan 8.240 nan 0.000 0.447 39 I N 0.049 120.557 120.570 -0.104 0.000 2.647 39 I HA 0.706 4.881 4.170 0.009 0.000 0.295 39 I C -1.116 174.911 176.117 -0.150 0.000 1.078 39 I CA -1.111 60.114 61.300 -0.124 0.000 1.048 39 I CB 2.155 40.000 38.000 -0.260 0.000 1.239 39 I HN 0.567 nan 8.210 nan 0.000 0.421 40 H N 4.813 123.750 119.070 -0.221 0.000 2.467 40 H HA 0.757 5.318 4.556 0.008 0.000 0.326 40 H C -0.876 174.252 175.328 -0.334 0.000 1.094 40 H CA -0.271 55.648 56.048 -0.215 0.000 1.253 40 H CB 1.643 31.340 29.762 -0.108 0.000 1.439 40 H HN 0.665 nan 8.280 nan 0.000 0.479 41 V N 2.113 121.643 119.914 -0.640 0.000 3.040 41 V HA 0.524 4.649 4.120 0.009 0.000 0.312 41 V C -0.722 175.125 176.094 -0.412 0.000 1.115 41 V CA -1.092 60.873 62.300 -0.558 0.000 0.998 41 V CB 2.098 33.441 31.823 -0.801 0.000 1.042 41 V HN 0.809 nan 8.190 nan 0.000 0.433 42 Q N 1.632 121.312 119.800 -0.200 0.000 2.227 42 Q HA 0.550 4.895 4.340 0.009 0.000 0.245 42 Q C -0.552 175.372 176.000 -0.126 0.000 0.926 42 Q CA -0.949 54.772 55.803 -0.137 0.000 0.895 42 Q CB 2.057 30.766 28.738 -0.048 0.000 1.230 42 Q HN 0.764 nan 8.270 nan 0.000 0.450 43 L N 3.249 124.419 121.223 -0.089 0.000 2.615 43 L HA -0.192 4.153 4.340 0.009 0.000 0.284 43 L C 0.157 176.982 176.870 -0.075 0.000 1.237 43 L CA 1.225 56.027 54.840 -0.064 0.000 0.905 43 L CB -0.150 41.877 42.059 -0.054 0.000 1.149 43 L HN 0.743 nan 8.230 nan 0.000 0.499 44 N N 0.813 119.451 118.700 -0.103 0.000 2.984 44 N HA -0.192 4.553 4.740 0.009 0.000 0.227 44 N C -0.260 175.107 175.510 -0.238 0.000 0.903 44 N CA 1.126 54.072 53.050 -0.172 0.000 0.995 44 N CB -1.254 37.171 38.487 -0.104 0.000 1.065 44 N HN 0.658 nan 8.380 nan 0.000 0.585 45 D N -0.136 120.180 120.400 -0.140 0.000 2.371 45 D HA 0.272 4.917 4.640 0.009 0.000 0.242 45 D C 0.340 176.543 176.300 -0.163 0.000 1.218 45 D CA 0.494 54.466 54.000 -0.048 0.000 0.945 45 D CB 0.255 41.089 40.800 0.057 0.000 1.137 45 D HN 0.070 nan 8.370 nan 0.000 0.464 46 Y N -0.816 119.520 120.300 0.060 0.000 2.429 46 Y HA 0.420 4.975 4.550 0.008 0.000 0.342 46 Y C 0.036 175.976 175.900 0.067 0.000 1.004 46 Y CA -1.101 57.037 58.100 0.063 0.000 1.075 46 Y CB 1.797 40.258 38.460 0.001 0.000 1.214 46 Y HN -0.006 nan 8.280 nan 0.000 0.455 47 V N 3.536 123.577 119.914 0.212 0.000 2.417 47 V HA 0.514 4.639 4.120 0.009 0.000 0.291 47 V C -1.191 174.924 176.094 0.036 0.000 1.024 47 V CA -0.464 61.889 62.300 0.089 0.000 0.861 47 V CB 1.326 33.127 31.823 -0.038 0.000 0.985 47 V HN 0.755 nan 8.190 nan 0.000 0.436 48 D N 7.039 127.427 120.400 -0.020 0.000 2.427 48 D HA 0.420 5.065 4.640 0.009 0.000 0.226 48 D C -0.174 176.058 176.300 -0.113 0.000 1.076 48 D CA 0.165 54.118 54.000 -0.077 0.000 0.849 48 D CB 1.684 42.421 40.800 -0.105 0.000 1.052 48 D HN 0.545 nan 8.370 nan 0.000 0.515 49 I N 3.794 124.300 120.570 -0.107 0.000 2.312 49 I HA 0.156 4.331 4.170 0.009 0.000 0.291 49 I C 0.088 176.191 176.117 -0.025 0.000 1.031 49 I CA -0.489 60.781 61.300 -0.050 0.000 1.293 49 I CB 0.898 38.839 38.000 -0.098 0.000 1.403 49 I HN 0.087 nan 8.210 nan 0.000 0.484 50 I N 6.077 126.644 120.570 -0.004 0.000 2.312 50 I HA 0.213 4.388 4.170 0.009 0.000 0.290 50 I C 0.332 176.572 176.117 0.205 0.000 1.008 50 I CA -0.436 60.883 61.300 0.032 0.000 1.226 50 I CB 0.877 38.821 38.000 -0.093 0.000 1.371 50 I HN 0.529 nan 8.210 nan 0.000 0.468 51 c N 7.963 126.680 118.600 0.194 0.000 2.657 51 c HA 0.218 4.793 4.570 0.009 0.000 0.404 51 c C -1.682 172.568 174.090 0.267 0.000 1.291 51 c CA -0.474 56.007 56.329 0.253 0.000 2.218 51 c CB -0.093 42.553 42.510 0.226 0.000 2.687 51 c HN 0.543 nan 8.230 nan 0.000 0.634 52 P HA 0.147 nan 4.420 nan 0.000 0.266 52 P C -0.839 176.515 177.300 0.090 0.000 1.195 52 P CA 0.746 63.948 63.100 0.171 0.000 0.768 52 P CB 0.262 32.131 31.700 0.281 0.000 0.838 53 H N 0.996 119.845 119.070 -0.367 0.000 3.029 53 H HA 0.544 5.105 4.556 0.008 0.000 0.358 53 H C -1.639 173.282 175.328 -0.678 0.000 1.129 53 H CA -0.475 55.385 56.048 -0.313 0.000 1.230 53 H CB 0.750 30.448 29.762 -0.105 0.000 1.827 53 H HN 0.268 nan 8.280 nan 0.000 0.530 54 Y N 1.547 121.523 120.300 -0.539 0.000 2.442 54 Y HA 0.209 4.764 4.550 0.008 0.000 0.344 54 Y C 0.109 175.800 175.900 -0.347 0.000 0.976 54 Y CA -1.034 56.891 58.100 -0.292 0.000 1.040 54 Y CB 1.672 40.038 38.460 -0.157 0.000 1.228 54 Y HN 0.628 nan 8.280 nan 0.000 0.451 55 E N 1.933 122.135 120.200 0.002 0.000 2.413 55 E HA -0.047 4.308 4.350 0.009 0.000 0.263 55 E C -0.054 176.591 176.600 0.074 0.000 1.015 55 E CA -0.083 56.341 56.400 0.040 0.000 0.916 55 E CB 0.776 30.518 29.700 0.070 0.000 0.947 55 E HN 0.793 nan 8.360 nan 0.000 0.440 56 D N 1.952 122.409 120.400 0.096 0.000 2.347 56 D HA -0.226 4.419 4.640 0.009 0.000 0.189 56 D C -0.147 176.268 176.300 0.191 0.000 1.020 56 D CA 1.924 56.008 54.000 0.141 0.000 0.875 56 D CB -0.201 40.717 40.800 0.197 0.000 0.928 56 D HN 0.454 nan 8.370 nan 0.000 0.454 57 H N -3.033 116.043 119.070 0.010 0.000 2.690 57 H HA 0.683 5.245 4.556 0.009 0.000 0.368 57 H C 0.575 175.910 175.328 0.011 0.000 1.150 57 H CA -0.523 55.525 56.048 0.001 0.000 1.174 57 H CB 2.270 32.029 29.762 -0.004 0.000 1.684 57 H HN -0.002 nan 8.280 nan 0.000 0.538 58 S N -0.065 115.716 115.700 0.135 0.000 4.419 58 S HA 0.075 4.550 4.470 0.009 0.000 0.161 58 S C -0.387 174.243 174.600 0.050 0.000 1.008 58 S CA 0.083 58.336 58.200 0.088 0.000 1.336 58 S CB 0.034 63.298 63.200 0.107 0.000 1.536 58 S HN 0.250 nan 8.310 nan 0.000 0.429 59 V N 3.101 123.019 119.914 0.006 0.000 2.850 59 V HA 0.898 5.023 4.120 0.009 0.000 0.315 59 V C 0.830 176.859 176.094 -0.109 0.000 1.064 59 V CA -0.519 61.736 62.300 -0.076 0.000 0.979 59 V CB 1.302 33.002 31.823 -0.205 0.000 1.039 59 V HN 0.816 nan 8.190 nan 0.000 0.452 60 A N 1.134 123.892 122.820 -0.103 0.000 2.407 60 A HA 0.249 4.574 4.320 0.009 0.000 0.248 60 A C 1.073 178.562 177.584 -0.159 0.000 1.082 60 A CA -0.195 51.782 52.037 -0.101 0.000 0.785 60 A CB -0.095 18.863 19.000 -0.071 0.000 1.020 60 A HN 0.934 nan 8.150 nan 0.000 0.489 61 D N 1.701 122.017 120.400 -0.141 0.000 2.154 61 D HA -0.230 4.415 4.640 0.009 0.000 0.190 61 D C 2.121 178.332 176.300 -0.148 0.000 1.003 61 D CA 2.459 56.368 54.000 -0.151 0.000 0.849 61 D CB -0.365 40.364 40.800 -0.118 0.000 0.942 61 D HN 0.684 nan 8.370 nan 0.000 0.446 62 A N 0.285 123.035 122.820 -0.116 0.000 2.067 62 A HA 0.069 4.395 4.320 0.009 0.000 0.219 62 A C 2.134 179.661 177.584 -0.094 0.000 1.158 62 A CA 1.740 53.722 52.037 -0.093 0.000 0.661 62 A CB -0.368 18.590 19.000 -0.070 0.000 0.801 62 A HN 0.240 nan 8.150 nan 0.000 0.452 63 A N -1.014 121.725 122.820 -0.136 0.000 2.208 63 A HA 0.354 4.680 4.320 0.009 0.000 0.209 63 A C 1.045 178.486 177.584 -0.238 0.000 1.161 63 A CA -0.044 51.910 52.037 -0.139 0.000 0.782 63 A CB -0.367 18.556 19.000 -0.128 0.000 0.816 63 A HN 0.507 nan 8.150 nan 0.000 0.477 64 M N 1.681 121.073 119.600 -0.347 0.000 2.146 64 M HA 0.140 4.625 4.480 0.009 0.000 0.352 64 M C -0.466 175.783 176.300 -0.085 0.000 1.343 64 M CA 0.251 55.256 55.300 -0.492 0.000 1.115 64 M CB 0.575 32.877 32.600 -0.497 0.000 1.657 64 M HN 0.273 nan 8.290 nan 0.000 0.471 65 E N 3.066 123.343 120.200 0.129 0.000 2.354 65 E HA 0.179 4.534 4.350 0.009 0.000 0.269 65 E C -0.685 175.874 176.600 -0.068 0.000 1.036 65 E CA 0.017 56.419 56.400 0.002 0.000 0.876 65 E CB 0.907 30.692 29.700 0.142 0.000 1.009 65 E HN 0.545 nan 8.360 nan 0.000 0.416 66 Q N 1.680 121.254 119.800 -0.378 0.000 2.359 66 Q HA 0.433 4.778 4.340 0.009 0.000 0.274 66 Q C -1.549 174.087 176.000 -0.607 0.000 1.074 66 Q CA -0.737 54.890 55.803 -0.293 0.000 0.810 66 Q CB 1.856 30.506 28.738 -0.146 0.000 1.342 66 Q HN 0.457 nan 8.270 nan 0.000 0.427 67 Y N 0.167 120.479 120.300 0.019 0.000 2.562 67 Y HA 0.513 5.067 4.550 0.007 0.000 0.345 67 Y C -0.465 175.384 175.900 -0.084 0.000 1.045 67 Y CA -0.824 57.272 58.100 -0.007 0.000 1.028 67 Y CB 1.492 39.954 38.460 0.004 0.000 1.297 67 Y HN 0.459 nan 8.280 nan 0.000 0.463 68 I N 3.623 124.243 120.570 0.083 0.000 2.342 68 I HA 0.297 4.472 4.170 0.009 0.000 0.291 68 I C -0.771 175.253 176.117 -0.155 0.000 1.010 68 I CA -0.357 60.875 61.300 -0.112 0.000 1.308 68 I CB 0.674 38.578 38.000 -0.160 0.000 1.400 68 I HN 0.267 nan 8.210 nan 0.000 0.488 69 L N 7.070 128.131 121.223 -0.271 0.000 2.282 69 L HA 0.459 4.804 4.340 0.009 0.000 0.288 69 L C -1.024 175.712 176.870 -0.223 0.000 1.033 69 L CA -0.643 54.059 54.840 -0.229 0.000 0.807 69 L CB 0.739 42.655 42.059 -0.239 0.000 1.209 69 L HN 0.450 nan 8.230 nan 0.000 0.423 70 Y N 2.816 123.183 120.300 0.113 0.000 2.509 70 Y HA 0.542 5.098 4.550 0.010 0.000 0.341 70 Y C -0.307 175.705 175.900 0.187 0.000 1.038 70 Y CA -0.869 57.316 58.100 0.142 0.000 1.089 70 Y CB 2.156 40.690 38.460 0.123 0.000 1.241 70 Y HN 0.338 nan 8.280 nan 0.000 0.468 71 L N 4.538 125.916 121.223 0.257 0.000 2.305 71 L HA 0.844 5.189 4.340 0.009 0.000 0.284 71 L C -0.908 176.039 176.870 0.128 0.000 1.013 71 L CA -0.686 54.191 54.840 0.062 0.000 0.819 71 L CB 0.922 42.951 42.059 -0.050 0.000 1.227 71 L HN 0.489 nan 8.230 nan 0.000 0.417 72 V N 1.331 121.342 119.914 0.161 0.000 3.160 72 V HA 0.729 4.854 4.120 0.009 0.000 0.310 72 V C -0.308 175.909 176.094 0.205 0.000 1.181 72 V CA -0.864 61.539 62.300 0.171 0.000 1.047 72 V CB 1.774 33.696 31.823 0.166 0.000 1.068 72 V HN 0.707 nan 8.190 nan 0.000 0.441 73 E N 0.273 120.553 120.200 0.133 0.000 2.351 73 E HA 0.207 4.562 4.350 0.009 0.000 0.255 73 E C 1.021 177.599 176.600 -0.037 0.000 1.188 73 E CA -0.196 56.279 56.400 0.126 0.000 0.940 73 E CB 0.451 30.197 29.700 0.077 0.000 1.094 73 E HN 0.968 nan 8.360 nan 0.000 0.474 74 H N 1.080 119.976 119.070 -0.290 0.000 2.352 74 H HA -0.156 4.406 4.556 0.010 0.000 0.299 74 H C 1.026 176.185 175.328 -0.281 0.000 1.097 74 H CA 2.206 57.821 56.048 -0.722 0.000 1.311 74 H CB 0.594 30.076 29.762 -0.466 0.000 1.377 74 H HN 0.395 nan 8.280 nan 0.000 0.504 75 E N 0.932 121.004 120.200 -0.213 0.000 2.051 75 E HA -0.164 4.191 4.350 0.009 0.000 0.192 75 E C 2.216 178.722 176.600 -0.158 0.000 0.991 75 E CA 1.424 57.709 56.400 -0.192 0.000 0.799 75 E CB -0.240 29.418 29.700 -0.070 0.000 0.748 75 E HN 0.566 nan 8.360 nan 0.000 0.449 76 E N -0.088 120.058 120.200 -0.089 0.000 2.077 76 E HA -0.203 4.152 4.350 0.009 0.000 0.193 76 E C 1.849 178.428 176.600 -0.035 0.000 0.989 76 E CA 1.185 57.554 56.400 -0.052 0.000 0.800 76 E CB -0.372 29.323 29.700 -0.008 0.000 0.746 76 E HN 0.415 nan 8.360 nan 0.000 0.452 77 Y N 1.477 121.663 120.300 -0.190 0.000 2.128 77 Y HA -0.308 4.248 4.550 0.010 0.000 0.284 77 Y C 2.106 177.898 175.900 -0.181 0.000 1.154 77 Y CA 1.650 59.659 58.100 -0.151 0.000 1.149 77 Y CB 0.012 38.305 38.460 -0.278 0.000 0.976 77 Y HN -0.019 nan 8.280 nan 0.000 0.505 78 Q N 0.468 120.126 119.800 -0.235 0.000 2.096 78 Q HA -0.177 4.168 4.340 0.009 0.000 0.204 78 Q C 2.352 178.227 176.000 -0.209 0.000 0.982 78 Q CA 1.891 57.529 55.803 -0.276 0.000 0.850 78 Q CB -0.621 27.947 28.738 -0.283 0.000 0.901 78 Q HN 0.587 nan 8.270 nan 0.000 0.422 79 L N -0.648 120.480 121.223 -0.159 0.000 2.552 79 L HA -0.002 4.344 4.340 0.009 0.000 0.227 79 L C 1.232 178.038 176.870 -0.108 0.000 1.146 79 L CA -0.143 54.630 54.840 -0.113 0.000 0.858 79 L CB -0.067 41.939 42.059 -0.087 0.000 0.969 79 L HN 0.297 nan 8.230 nan 0.000 0.451 80 c N 1.820 120.340 118.600 -0.133 0.000 4.235 80 c HA -0.198 4.377 4.570 0.009 0.000 0.301 80 c C 0.625 174.674 174.090 -0.069 0.000 1.409 80 c CA 0.858 57.133 56.329 -0.091 0.000 2.024 80 c CB -2.247 40.215 42.510 -0.080 0.000 1.286 80 c HN 0.710 nan 8.230 nan 0.000 0.746 81 Q N -0.022 119.726 119.800 -0.087 0.000 2.320 81 Q HA 0.666 5.011 4.340 0.009 0.000 0.272 81 Q C -2.959 172.948 176.000 -0.156 0.000 1.023 81 Q CA -1.739 53.986 55.803 -0.130 0.000 0.855 81 Q CB 2.014 30.692 28.738 -0.099 0.000 1.367 81 Q HN 0.306 nan 8.270 nan 0.000 0.406 82 P HA -0.060 nan 4.420 nan 0.000 0.274 82 P C -0.246 176.977 177.300 -0.128 0.000 1.231 82 P CA -0.093 62.856 63.100 -0.252 0.000 0.790 82 P CB 1.327 32.696 31.700 -0.552 0.000 0.951 83 Q N 1.306 121.072 119.800 -0.057 0.000 2.137 83 Q HA -0.023 4.322 4.340 0.009 0.000 0.198 83 Q C 0.342 176.336 176.000 -0.009 0.000 0.960 83 Q CA 1.077 56.864 55.803 -0.026 0.000 0.847 83 Q CB 0.259 28.994 28.738 -0.005 0.000 0.915 83 Q HN 0.587 nan 8.270 nan 0.000 0.448 84 S N -1.890 113.819 115.700 0.014 0.000 2.643 84 S HA 0.258 4.733 4.470 0.009 0.000 0.270 84 S C -0.025 174.643 174.600 0.114 0.000 1.166 84 S CA -0.748 57.480 58.200 0.046 0.000 0.815 84 S CB 1.342 64.566 63.200 0.041 0.000 1.139 84 S HN 0.176 nan 8.310 nan 0.000 0.472 85 K N 0.093 120.560 120.400 0.113 0.000 2.211 85 K HA -0.096 4.229 4.320 0.009 0.000 0.204 85 K C 0.546 177.220 176.600 0.124 0.000 1.047 85 K CA 1.830 58.203 56.287 0.144 0.000 0.935 85 K CB -0.386 32.166 32.500 0.087 0.000 0.728 85 K HN 0.591 nan 8.250 nan 0.000 0.452 86 D N 0.580 121.035 120.400 0.093 0.000 2.354 86 D HA -0.155 4.490 4.640 0.009 0.000 0.216 86 D C 1.157 177.519 176.300 0.104 0.000 0.970 86 D CA 1.028 55.074 54.000 0.076 0.000 0.905 86 D CB 0.068 40.898 40.800 0.050 0.000 0.903 86 D HN 0.381 nan 8.370 nan 0.000 0.508 87 Q N 0.021 119.921 119.800 0.167 0.000 2.360 87 Q HA 0.093 4.438 4.340 0.009 0.000 0.202 87 Q C 0.106 176.256 176.000 0.249 0.000 0.915 87 Q CA -0.148 55.782 55.803 0.211 0.000 0.943 87 Q CB 1.014 29.895 28.738 0.239 0.000 1.064 87 Q HN 0.063 nan 8.270 nan 0.000 0.511 88 V N 1.737 121.742 119.914 0.152 0.000 2.557 88 V HA -0.125 4.000 4.120 0.009 0.000 0.301 88 V C 1.111 177.204 176.094 -0.001 0.000 1.026 88 V CA 0.823 63.057 62.300 -0.111 0.000 1.137 88 V CB 0.854 32.580 31.823 -0.162 0.000 0.917 88 V HN 0.267 nan 8.190 nan 0.000 0.484 89 R N 3.408 123.909 120.500 0.001 0.000 2.164 89 R HA 0.230 4.575 4.340 0.009 0.000 0.198 89 R C -0.060 176.427 176.300 0.313 0.000 1.028 89 R CA 0.482 56.681 56.100 0.165 0.000 1.083 89 R CB 0.524 30.961 30.300 0.227 0.000 1.026 89 R HN 0.734 nan 8.270 nan 0.000 0.514 90 W N 0.210 121.445 121.300 -0.109 0.000 3.161 90 W HA 0.306 4.972 4.660 0.009 0.000 0.314 90 W C -1.612 174.829 176.519 -0.131 0.000 1.245 90 W CA -0.640 56.649 57.345 -0.094 0.000 1.191 90 W CB 1.279 30.695 29.460 -0.073 0.000 1.392 90 W HN -0.101 nan 8.180 nan 0.000 0.568 91 Q N 2.069 121.521 119.800 -0.580 0.000 2.316 91 Q HA 0.336 4.681 4.340 0.009 0.000 0.264 91 Q C -0.744 175.148 176.000 -0.179 0.000 0.987 91 Q CA -0.434 55.170 55.803 -0.332 0.000 0.852 91 Q CB 2.606 31.126 28.738 -0.364 0.000 1.287 91 Q HN 0.311 nan 8.270 nan 0.000 0.448 92 c N 3.540 122.130 118.600 -0.016 0.000 2.298 92 c HA 0.164 4.739 4.570 0.009 0.000 0.451 92 c C 0.713 174.824 174.090 0.036 0.000 1.028 92 c CA -0.696 55.685 56.329 0.085 0.000 1.324 92 c CB -1.933 40.687 42.510 0.182 0.000 1.534 92 c HN 0.686 nan 8.230 nan 0.000 0.528 93 N N 0.503 119.198 118.700 -0.008 0.000 2.416 93 N HA 0.085 4.831 4.740 0.009 0.000 0.267 93 N C 0.022 175.551 175.510 0.031 0.000 1.294 93 N CA -0.261 52.781 53.050 -0.014 0.000 0.891 93 N CB -0.088 38.355 38.487 -0.072 0.000 1.238 93 N HN 0.490 nan 8.380 nan 0.000 0.508 94 R N 0.842 121.395 120.500 0.089 0.000 2.782 94 R HA 0.263 4.608 4.340 0.009 0.000 0.293 94 R C -1.805 174.609 176.300 0.190 0.000 1.333 94 R CA -1.088 55.089 56.100 0.128 0.000 1.479 94 R CB 1.069 31.457 30.300 0.147 0.000 1.306 94 R HN 0.108 nan 8.270 nan 0.000 0.654 95 P HA -0.142 nan 4.420 nan 0.000 0.221 95 P C 0.494 177.899 177.300 0.175 0.000 1.145 95 P CA 1.310 64.556 63.100 0.244 0.000 0.795 95 P CB 0.385 32.223 31.700 0.230 0.000 0.775 96 S N -2.328 113.435 115.700 0.105 0.000 2.902 96 S HA 0.544 5.019 4.470 0.009 0.000 0.250 96 S C 0.561 175.238 174.600 0.127 0.000 1.046 96 S CA -0.602 57.584 58.200 -0.023 0.000 1.069 96 S CB -0.476 62.710 63.200 -0.023 0.000 0.967 96 S HN 0.196 nan 8.310 nan 0.000 0.530 97 A N 2.127 125.122 122.820 0.291 0.000 2.584 97 A HA 0.220 4.545 4.320 0.009 0.000 0.239 97 A C 1.402 179.175 177.584 0.315 0.000 1.043 97 A CA 0.075 52.293 52.037 0.301 0.000 0.756 97 A CB 0.125 19.317 19.000 0.320 0.000 0.963 97 A HN 0.560 nan 8.150 nan 0.000 0.511 98 K N 0.759 121.298 120.400 0.231 0.000 2.063 98 K HA -0.190 4.135 4.320 0.009 0.000 0.208 98 K C 1.830 178.534 176.600 0.174 0.000 1.048 98 K CA 1.906 58.304 56.287 0.184 0.000 0.928 98 K CB -0.247 32.339 32.500 0.144 0.000 0.713 98 K HN 1.042 nan 8.250 nan 0.000 0.442 99 H N -0.762 118.355 119.070 0.078 0.000 2.462 99 H HA 0.044 4.605 4.556 0.008 0.000 0.292 99 H C 0.773 176.089 175.328 -0.021 0.000 1.049 99 H CA 1.439 57.505 56.048 0.031 0.000 1.334 99 H CB 0.254 30.027 29.762 0.019 0.000 1.404 99 H HN 0.231 nan 8.280 nan 0.000 0.544 100 G N 0.224 108.569 108.800 -0.759 0.000 2.340 100 G HA2 0.028 3.993 3.960 0.009 0.000 0.282 100 G HA3 0.028 3.993 3.960 0.009 0.000 0.282 100 G C -3.096 171.033 174.900 -1.286 0.000 1.312 100 G CA -0.712 43.818 45.100 -0.950 0.000 0.942 100 G HN 0.166 nan 8.290 nan 0.000 0.495 101 P HA 0.353 nan 4.420 nan 0.000 0.268 101 P C -0.192 177.002 177.300 -0.176 0.000 1.205 101 P CA 0.141 62.948 63.100 -0.487 0.000 0.771 101 P CB 0.887 32.480 31.700 -0.179 0.000 0.858 102 E N 2.989 123.228 120.200 0.066 0.000 2.413 102 E HA 0.127 4.482 4.350 0.009 0.000 0.263 102 E C -0.344 176.352 176.600 0.159 0.000 1.015 102 E CA 0.272 56.801 56.400 0.216 0.000 0.916 102 E CB 0.276 30.139 29.700 0.271 0.000 0.947 102 E HN 0.237 nan 8.360 nan 0.000 0.440 103 K N 3.999 124.485 120.400 0.143 0.000 2.525 103 K HA 0.405 4.731 4.320 0.009 0.000 0.254 103 K C -2.005 174.499 176.600 -0.161 0.000 0.934 103 K CA -0.896 55.395 56.287 0.006 0.000 0.802 103 K CB 0.885 33.372 32.500 -0.021 0.000 1.295 103 K HN 0.465 nan 8.250 nan 0.000 0.433 104 L N 2.994 124.073 121.223 -0.239 0.000 2.280 104 L HA 0.485 4.830 4.340 0.009 0.000 0.287 104 L C -1.299 175.411 176.870 -0.266 0.000 1.023 104 L CA 0.152 54.718 54.840 -0.456 0.000 0.819 104 L CB 1.799 43.604 42.059 -0.424 0.000 1.212 104 L HN 0.604 nan 8.230 nan 0.000 0.420 105 S N 3.761 119.309 115.700 -0.252 0.000 2.474 105 S HA 0.338 4.813 4.470 0.009 0.000 0.320 105 S C -0.455 174.112 174.600 -0.056 0.000 1.067 105 S CA -0.409 57.731 58.200 -0.100 0.000 1.127 105 S CB 0.685 63.843 63.200 -0.070 0.000 0.971 105 S HN 0.635 nan 8.310 nan 0.000 0.472 106 E N 2.957 123.149 120.200 -0.013 0.000 2.115 106 E HA 0.203 4.558 4.350 0.009 0.000 0.282 106 E C -0.378 176.178 176.600 -0.074 0.000 0.987 106 E CA -0.411 55.955 56.400 -0.058 0.000 0.797 106 E CB 0.552 30.227 29.700 -0.042 0.000 1.086 106 E HN 0.349 nan 8.360 nan 0.000 0.397 107 K N 4.695 124.978 120.400 -0.195 0.000 2.227 107 K HA 0.174 4.499 4.320 0.009 0.000 0.280 107 K C -0.813 175.498 176.600 -0.480 0.000 1.041 107 K CA -0.602 55.451 56.287 -0.389 0.000 0.905 107 K CB 0.410 32.641 32.500 -0.449 0.000 1.068 107 K HN 0.470 nan 8.250 nan 0.000 0.470 108 F N 5.121 124.702 119.950 -0.615 0.000 2.659 108 F HA 0.046 4.578 4.527 0.008 0.000 0.360 108 F C 0.703 176.322 175.800 -0.303 0.000 1.218 108 F CA -0.079 57.490 58.000 -0.718 0.000 1.317 108 F CB -0.136 38.436 39.000 -0.713 0.000 1.697 108 F HN 0.430 nan 8.300 nan 0.000 0.637 109 Q N -0.661 119.083 119.800 -0.093 0.000 2.227 109 Q HA 0.411 4.756 4.340 0.009 0.000 0.245 109 Q C 1.125 177.081 176.000 -0.074 0.000 0.926 109 Q CA -0.929 54.833 55.803 -0.069 0.000 0.895 109 Q CB 1.415 30.118 28.738 -0.058 0.000 1.230 109 Q HN 0.271 nan 8.270 nan 0.000 0.450 110 R N 0.740 121.109 120.500 -0.218 0.000 2.093 110 R HA 0.135 4.480 4.340 0.009 0.000 0.224 110 R C -0.600 175.295 176.300 -0.676 0.000 1.101 110 R CA 1.236 57.030 56.100 -0.510 0.000 0.979 110 R CB 0.322 30.167 30.300 -0.759 0.000 0.877 110 R HN 0.593 nan 8.270 nan 0.000 0.441 111 F N -1.544 118.380 119.950 -0.043 0.000 2.563 111 F HA 0.494 5.027 4.527 0.008 0.000 0.316 111 F C -0.044 175.735 175.800 -0.036 0.000 1.076 111 F CA -0.924 57.047 58.000 -0.049 0.000 0.921 111 F CB 2.087 41.066 39.000 -0.035 0.000 1.209 111 F HN -0.274 nan 8.300 nan 0.000 0.462 112 T N 1.693 116.357 114.554 0.183 0.000 2.893 112 T HA 0.519 4.874 4.350 0.009 0.000 0.291 112 T C -2.028 172.735 174.700 0.104 0.000 1.028 112 T CA -1.759 60.410 62.100 0.114 0.000 0.995 112 T CB 1.592 70.509 68.868 0.083 0.000 1.051 112 T HN 0.427 nan 8.240 nan 0.000 0.470 113 P HA 0.240 nan 4.420 nan 0.000 0.245 113 P C -0.404 176.992 177.300 0.161 0.000 1.206 113 P CA 0.061 63.221 63.100 0.100 0.000 0.781 113 P CB -0.015 31.740 31.700 0.091 0.000 0.994 114 F N 2.351 122.298 119.950 -0.005 0.000 2.375 114 F HA 0.330 4.862 4.527 0.008 0.000 0.361 114 F C 0.524 176.316 175.800 -0.013 0.000 1.117 114 F CA -1.034 56.962 58.000 -0.006 0.000 1.037 114 F CB 0.709 39.707 39.000 -0.003 0.000 1.192 114 F HN -0.277 nan 8.300 nan 0.000 0.452 115 T N 3.836 118.104 114.554 -0.478 0.000 2.898 115 T HA 0.432 4.787 4.350 0.009 0.000 0.301 115 T C 0.926 175.285 174.700 -0.568 0.000 1.049 115 T CA -0.100 61.778 62.100 -0.369 0.000 1.095 115 T CB 1.227 69.928 68.868 -0.279 0.000 0.976 115 T HN 0.862 nan 8.240 nan 0.000 0.539 116 L N -0.956 120.089 121.223 -0.297 0.000 2.260 116 L HA -0.131 4.215 4.340 0.009 0.000 0.472 116 L C 1.299 178.161 176.870 -0.013 0.000 0.712 116 L CA 1.101 55.826 54.840 -0.193 0.000 3.149 116 L CB -2.159 39.724 42.059 -0.294 0.000 0.710 116 L HN 0.986 nan 8.230 nan 0.000 0.750 117 G N 0.519 109.345 108.800 0.044 0.000 2.588 117 G HA2 0.440 4.405 3.960 0.009 0.000 0.281 117 G HA3 0.440 4.405 3.960 0.009 0.000 0.281 117 G C -0.570 174.295 174.900 -0.057 0.000 1.236 117 G CA 0.205 45.370 45.100 0.107 0.000 0.969 117 G HN 0.071 nan 8.290 nan 0.000 0.504 118 K N -0.505 119.808 120.400 -0.145 0.000 2.259 118 K HA 0.470 4.795 4.320 0.009 0.000 0.249 118 K C -0.527 175.681 176.600 -0.654 0.000 0.942 118 K CA -0.483 55.544 56.287 -0.432 0.000 0.816 118 K CB 1.673 33.841 32.500 -0.552 0.000 1.155 118 K HN 0.487 nan 8.250 nan 0.000 0.428 119 E N 2.509 122.245 120.200 -0.773 0.000 2.195 119 E HA 0.430 4.786 4.350 0.009 0.000 0.271 119 E C -1.073 174.924 176.600 -1.005 0.000 0.923 119 E CA -0.774 55.252 56.400 -0.623 0.000 0.790 119 E CB 1.339 30.857 29.700 -0.304 0.000 1.155 119 E HN 0.362 nan 8.360 nan 0.000 0.402 120 F N 1.296 120.975 119.950 -0.452 0.000 2.540 120 F HA 0.422 4.953 4.527 0.008 0.000 0.317 120 F C 0.133 175.757 175.800 -0.292 0.000 1.104 120 F CA -0.906 56.766 58.000 -0.546 0.000 0.913 120 F CB 1.712 40.333 39.000 -0.632 0.000 1.170 120 F HN 0.030 nan 8.300 nan 0.000 0.450 121 K N 1.896 122.310 120.400 0.024 0.000 2.259 121 K HA 0.347 4.672 4.320 0.009 0.000 0.252 121 K C -0.727 175.886 176.600 0.023 0.000 0.936 121 K CA -1.007 55.194 56.287 -0.144 0.000 0.810 121 K CB 1.987 34.150 32.500 -0.562 0.000 1.143 121 K HN 0.620 nan 8.250 nan 0.000 0.427 122 E N 0.211 120.414 120.200 0.004 0.000 2.502 122 E HA -0.050 4.305 4.350 0.009 0.000 0.261 122 E C 0.826 177.543 176.600 0.195 0.000 0.974 122 E CA 1.116 57.557 56.400 0.070 0.000 0.936 122 E CB 0.197 29.914 29.700 0.028 0.000 0.926 122 E HN 0.867 nan 8.360 nan 0.000 0.459 123 G N 2.698 111.591 108.800 0.156 0.000 2.162 123 G HA2 -0.280 3.685 3.960 0.009 0.000 0.260 123 G HA3 -0.280 3.685 3.960 0.009 0.000 0.260 123 G C -0.109 174.881 174.900 0.151 0.000 0.976 123 G CA 0.168 45.353 45.100 0.142 0.000 0.655 123 G HN 0.722 nan 8.290 nan 0.000 0.533 124 H N -0.455 118.613 119.070 -0.003 0.000 2.737 124 H HA 0.665 5.225 4.556 0.008 0.000 0.358 124 H C -0.495 174.688 175.328 -0.241 0.000 1.187 124 H CA -0.328 55.643 56.048 -0.129 0.000 1.221 124 H CB 1.972 31.648 29.762 -0.143 0.000 1.799 124 H HN 0.180 nan 8.280 nan 0.000 0.568 125 S N 0.486 115.938 115.700 -0.413 0.000 2.568 125 S HA 0.461 4.937 4.470 0.009 0.000 0.302 125 S C -1.327 172.527 174.600 -1.243 0.000 1.082 125 S CA -0.659 57.169 58.200 -0.619 0.000 1.009 125 S CB 0.960 63.858 63.200 -0.503 0.000 1.069 125 S HN 0.346 nan 8.310 nan 0.000 0.500 126 Y N 0.223 120.191 120.300 -0.554 0.000 2.576 126 Y HA 0.606 5.160 4.550 0.008 0.000 0.346 126 Y C -1.085 174.370 175.900 -0.743 0.000 1.018 126 Y CA -0.958 56.883 58.100 -0.432 0.000 1.050 126 Y CB 1.324 39.855 38.460 0.119 0.000 1.280 126 Y HN 0.589 nan 8.280 nan 0.000 0.474 127 Y N 0.533 120.855 120.300 0.036 0.000 2.421 127 Y HA 0.549 5.105 4.550 0.010 0.000 0.339 127 Y C -1.398 174.531 175.900 0.049 0.000 0.996 127 Y CA -1.376 56.739 58.100 0.026 0.000 1.046 127 Y CB 1.512 39.956 38.460 -0.027 0.000 1.226 127 Y HN 0.451 nan 8.280 nan 0.000 0.445 128 Y N 3.927 124.550 120.300 0.538 0.000 2.429 128 Y HA 0.734 5.289 4.550 0.008 0.000 0.342 128 Y C 0.044 176.323 175.900 0.633 0.000 1.004 128 Y CA -1.274 57.128 58.100 0.503 0.000 1.075 128 Y CB 1.891 40.612 38.460 0.436 0.000 1.214 128 Y HN 0.501 nan 8.280 nan 0.000 0.455 129 I N -0.603 120.355 120.570 0.647 0.000 3.074 129 I HA 0.919 5.094 4.170 0.009 0.000 0.310 129 I C -0.809 175.622 176.117 0.523 0.000 1.153 129 I CA -0.899 60.755 61.300 0.590 0.000 0.993 129 I CB 2.594 40.804 38.000 0.350 0.000 1.237 129 I HN 0.534 nan 8.210 nan 0.000 0.443 130 S N 2.303 118.309 115.700 0.509 0.000 2.634 130 S HA 0.728 5.203 4.470 0.009 0.000 0.296 130 S C -0.967 173.866 174.600 0.389 0.000 1.104 130 S CA -0.901 57.530 58.200 0.385 0.000 0.920 130 S CB 2.153 65.482 63.200 0.214 0.000 1.111 130 S HN 0.646 nan 8.310 nan 0.000 0.493 131 K N 1.561 122.220 120.400 0.431 0.000 2.443 131 K HA 0.578 4.903 4.320 0.009 0.000 0.252 131 K C -3.070 173.745 176.600 0.358 0.000 0.933 131 K CA -2.267 54.227 56.287 0.345 0.000 0.792 131 K CB 2.019 34.693 32.500 0.289 0.000 1.185 131 K HN 0.503 nan 8.250 nan 0.000 0.425 132 P HA 0.236 nan 4.420 nan 0.000 0.275 132 P C 0.654 177.929 177.300 -0.042 0.000 1.227 132 P CA -0.255 62.886 63.100 0.068 0.000 0.781 132 P CB 0.859 32.582 31.700 0.037 0.000 0.906 133 I N 1.922 122.380 120.570 -0.188 0.000 2.333 133 I HA -0.154 4.021 4.170 0.009 0.000 0.246 133 I C 1.831 177.693 176.117 -0.426 0.000 1.106 133 I CA 1.281 62.385 61.300 -0.326 0.000 1.411 133 I CB -0.459 37.262 38.000 -0.464 0.000 1.082 133 I HN 0.480 nan 8.210 nan 0.000 0.420 134 H N -0.722 118.322 119.070 -0.043 0.000 2.926 134 H HA 0.296 4.856 4.556 0.007 0.000 0.249 134 H C 0.613 175.939 175.328 -0.004 0.000 0.963 134 H CA -0.154 55.882 56.048 -0.021 0.000 1.158 134 H CB 0.245 29.987 29.762 -0.034 0.000 1.445 134 H HN 0.290 nan 8.280 nan 0.000 0.452 135 Q N 1.040 120.892 119.800 0.087 0.000 2.492 135 Q HA 0.062 4.407 4.340 0.009 0.000 0.238 135 Q C -0.143 175.928 176.000 0.119 0.000 1.045 135 Q CA -0.041 55.813 55.803 0.085 0.000 0.934 135 Q CB 1.029 29.792 28.738 0.042 0.000 1.276 135 Q HN 0.307 nan 8.270 nan 0.000 0.521 136 H N 0.773 119.873 119.070 0.049 0.000 2.803 136 H HA 0.007 4.565 4.556 0.004 0.000 0.330 136 H C -0.652 174.718 175.328 0.071 0.000 1.057 136 H CA 0.083 56.163 56.048 0.054 0.000 1.458 136 H CB 0.599 30.386 29.762 0.042 0.000 1.470 136 H HN 0.467 nan 8.280 nan 0.000 0.560 137 E N 4.092 124.001 120.200 -0.484 0.000 2.003 137 E HA -0.019 4.336 4.350 0.009 0.000 0.279 137 E C -0.360 175.932 176.600 -0.513 0.000 1.132 137 E CA -0.431 55.776 56.400 -0.323 0.000 0.888 137 E CB 0.223 29.831 29.700 -0.153 0.000 1.056 137 E HN 0.830 nan 8.360 nan 0.000 0.399 138 D N 4.653 124.926 120.400 -0.212 0.000 2.398 138 D HA 0.018 4.663 4.640 0.009 0.000 0.210 138 D C 0.122 176.420 176.300 -0.003 0.000 1.094 138 D CA -0.196 53.765 54.000 -0.065 0.000 0.839 138 D CB 0.139 41.022 40.800 0.139 0.000 0.963 138 D HN 0.431 nan 8.370 nan 0.000 0.506 139 R N -1.528 118.965 120.500 -0.010 0.000 2.629 139 R HA 0.486 4.832 4.340 0.009 0.000 0.266 139 R C -1.599 174.710 176.300 0.015 0.000 1.051 139 R CA -0.931 55.175 56.100 0.011 0.000 0.895 139 R CB 0.625 30.941 30.300 0.026 0.000 1.246 139 R HN -0.022 nan 8.270 nan 0.000 0.459 140 c N 4.353 122.962 118.600 0.015 0.000 2.394 140 c HA 0.481 5.056 4.570 0.009 0.000 0.362 140 c C 0.067 174.188 174.090 0.052 0.000 1.268 140 c CA -0.491 55.854 56.329 0.028 0.000 1.828 140 c CB -0.898 41.607 42.510 -0.008 0.000 2.442 140 c HN 0.667 nan 8.230 nan 0.000 0.549 141 L N 8.165 129.432 121.223 0.073 0.000 2.272 141 L HA 0.675 5.020 4.340 0.009 0.000 0.289 141 L C 0.333 177.382 176.870 0.297 0.000 1.032 141 L CA -0.127 54.729 54.840 0.026 0.000 0.810 141 L CB 0.536 42.447 42.059 -0.248 0.000 1.205 141 L HN 0.822 nan 8.230 nan 0.000 0.422 142 R N 3.268 123.975 120.500 0.346 0.000 2.692 142 R HA 0.830 5.175 4.340 0.009 0.000 0.269 142 R C -2.089 174.504 176.300 0.488 0.000 1.030 142 R CA -1.046 55.367 56.100 0.522 0.000 0.882 142 R CB 1.967 32.444 30.300 0.294 0.000 1.250 142 R HN 0.366 nan 8.270 nan 0.000 0.465 143 L N 0.780 122.408 121.223 0.675 0.000 2.464 143 L HA 0.534 4.879 4.340 0.009 0.000 0.266 143 L C -1.434 175.699 176.870 0.439 0.000 0.965 143 L CA -0.438 54.628 54.840 0.377 0.000 0.833 143 L CB 2.266 44.515 42.059 0.317 0.000 1.296 143 L HN 0.802 nan 8.230 nan 0.000 0.405 144 K N 3.917 124.430 120.400 0.189 0.000 2.206 144 K HA 0.762 5.087 4.320 0.009 0.000 0.264 144 K C -1.743 174.794 176.600 -0.105 0.000 0.967 144 K CA -0.645 55.611 56.287 -0.050 0.000 0.844 144 K CB 1.576 34.031 32.500 -0.075 0.000 1.099 144 K HN 0.520 nan 8.250 nan 0.000 0.441 145 V N 3.600 123.424 119.914 -0.149 0.000 2.378 145 V HA 0.284 4.409 4.120 0.009 0.000 0.288 145 V C -0.497 175.494 176.094 -0.172 0.000 1.016 145 V CA -0.739 61.460 62.300 -0.168 0.000 0.840 145 V CB 1.610 33.368 31.823 -0.109 0.000 0.994 145 V HN 0.833 nan 8.190 nan 0.000 0.431 146 T N 4.476 118.913 114.554 -0.196 0.000 2.771 146 T HA 0.490 4.845 4.350 0.009 0.000 0.281 146 T C -0.168 174.382 174.700 -0.250 0.000 0.982 146 T CA -0.323 61.694 62.100 -0.139 0.000 0.978 146 T CB 1.593 70.449 68.868 -0.021 0.000 0.930 146 T HN 0.348 nan 8.240 nan 0.000 0.447 147 V N 5.393 125.237 119.914 -0.116 0.000 2.406 147 V HA 0.253 4.379 4.120 0.009 0.000 0.272 147 V C 0.625 176.603 176.094 -0.192 0.000 1.043 147 V CA -0.992 61.212 62.300 -0.160 0.000 0.915 147 V CB 0.481 32.356 31.823 0.088 0.000 0.988 147 V HN 0.843 nan 8.190 nan 0.000 0.466 148 K N 4.922 125.101 120.400 -0.369 0.000 2.436 148 K HA 0.376 4.701 4.320 0.009 0.000 0.275 148 K C -0.244 176.342 176.600 -0.023 0.000 0.999 148 K CA -0.202 55.974 56.287 -0.185 0.000 0.980 148 K CB 0.986 33.413 32.500 -0.122 0.000 0.919 148 K HN 0.521 nan 8.250 nan 0.000 0.484 149 I N 0.000 120.595 120.570 0.042 0.000 2.984 149 I HA 0.000 4.175 4.170 0.009 0.000 0.288 149 I CA 0.000 61.325 61.300 0.042 0.000 1.566 149 I CB 0.000 38.029 38.000 0.048 0.000 1.214 149 I HN 0.000 nan 8.210 nan 0.000 0.494