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 1rz1_1_G DATA FIRST_RESID 2 DATA SEQUENCE DDRLFRNAXG KFATGVTVIT TELNGAVHGX TANAFXSVSL NPKLVLVSIG DATA SEQUENCE EKAKXLEKIQ QSKKYAVNIL SQDQKVLSXN FAGQLEKPVD VQFEELGGLP DATA SEQUENCE VIKDALAQIS CQVVNEVQAG DHTLFIGEVT DIKITEQDPL LFFSGKYHQL DATA SEQUENCE AQ 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.340 176.300 0.067 0.000 2.045 2 D CA 0.000 54.023 54.000 0.039 0.000 0.868 2 D CB 0.000 40.822 40.800 0.037 0.000 0.688 3 D N 0.057 120.495 120.400 0.063 0.000 2.183 3 D HA -0.024 4.616 4.640 0.001 0.000 0.203 3 D C 1.758 178.143 176.300 0.140 0.000 0.969 3 D CA 0.856 54.920 54.000 0.107 0.000 0.842 3 D CB 0.217 41.061 40.800 0.073 0.000 0.957 3 D HN 0.145 nan 8.370 nan 0.000 0.484 4 R N -0.079 120.473 120.500 0.086 0.000 2.073 4 R HA -0.061 4.280 4.340 0.001 0.000 0.229 4 R C 2.096 178.432 176.300 0.059 0.000 1.120 4 R CA 0.523 56.660 56.100 0.061 0.000 0.967 4 R CB -0.269 30.051 30.300 0.035 0.000 0.862 4 R HN 0.134 nan 8.270 nan 0.000 0.436 5 L N 0.368 121.635 121.223 0.073 0.000 2.046 5 L HA -0.158 4.183 4.340 0.001 0.000 0.208 5 L C 1.936 178.866 176.870 0.099 0.000 1.077 5 L CA 1.697 56.577 54.840 0.067 0.000 0.747 5 L CB -0.691 41.408 42.059 0.067 0.000 0.896 5 L HN 0.139 nan 8.230 nan 0.000 0.432 6 F N 0.284 120.229 119.950 -0.008 0.000 2.102 6 F HA -0.170 4.358 4.527 0.001 0.000 0.298 6 F C 2.594 178.390 175.800 -0.006 0.000 1.105 6 F CA 1.637 59.633 58.000 -0.007 0.000 1.239 6 F CB -0.295 38.702 39.000 -0.005 0.000 0.991 6 F HN -0.015 nan 8.300 nan 0.000 0.474 7 R N 0.140 120.631 120.500 -0.014 0.000 2.096 7 R HA -0.171 4.169 4.340 0.001 0.000 0.235 7 R C 1.987 178.200 176.300 -0.146 0.000 1.127 7 R CA 1.485 57.517 56.100 -0.113 0.000 0.968 7 R CB -0.497 29.815 30.300 0.020 0.000 0.861 7 R HN 0.301 nan 8.270 nan 0.000 0.440 8 N N 0.687 119.328 118.700 -0.099 0.000 2.084 8 N HA -0.084 4.656 4.740 0.001 0.000 0.190 8 N C 0.748 176.168 175.510 -0.150 0.000 1.030 8 N CA 1.162 54.141 53.050 -0.119 0.000 0.849 8 N CB -0.493 37.949 38.487 -0.076 0.000 1.012 8 N HN 0.183 nan 8.380 nan 0.000 0.423 12 K N 0.365 120.672 120.400 -0.155 0.000 2.486 12 K HA 0.244 4.565 4.320 0.001 0.000 0.194 12 K C -0.079 176.698 176.600 0.295 0.000 1.033 12 K CA -0.366 55.903 56.287 -0.030 0.000 1.004 12 K CB -0.081 32.430 32.500 0.019 0.000 0.798 12 K HN 0.339 nan 8.250 nan 0.000 0.495 13 F N 1.977 121.972 119.950 0.075 0.000 2.375 13 F HA 0.354 4.881 4.527 0.001 0.000 0.362 13 F C 0.074 175.981 175.800 0.179 0.000 1.129 13 F CA -1.556 56.511 58.000 0.113 0.000 1.154 13 F CB 0.265 39.290 39.000 0.041 0.000 1.205 13 F HN -0.072 nan 8.300 nan 0.000 0.513 14 A N 4.419 127.134 122.820 -0.176 0.000 2.462 14 A HA 0.546 4.866 4.320 0.001 0.000 0.243 14 A C 0.161 177.540 177.584 -0.342 0.000 1.076 14 A CA 0.463 52.435 52.037 -0.108 0.000 0.773 14 A CB -0.093 18.791 19.000 -0.194 0.000 1.010 14 A HN 0.845 nan 8.150 nan 0.000 0.493 15 T N -0.374 114.154 114.554 -0.044 0.000 2.883 15 T HA 0.712 5.063 4.350 0.001 0.000 0.296 15 T C 0.428 175.194 174.700 0.111 0.000 1.117 15 T CA -0.130 61.974 62.100 0.008 0.000 1.006 15 T CB 1.189 70.142 68.868 0.140 0.000 1.191 15 T HN 1.318 nan 8.240 nan 0.000 0.508 16 G N -0.211 108.655 108.800 0.110 0.000 2.631 16 G HA2 0.519 4.480 3.960 0.001 0.000 0.271 16 G HA3 0.519 4.480 3.960 0.001 0.000 0.271 16 G C -0.868 174.124 174.900 0.153 0.000 1.302 16 G CA -0.595 44.584 45.100 0.132 0.000 1.002 16 G HN 0.923 nan 8.290 nan 0.000 0.519 17 V N -0.120 119.866 119.914 0.120 0.000 2.638 17 V HA 0.646 4.766 4.120 0.001 0.000 0.306 17 V C 0.332 176.440 176.094 0.022 0.000 1.052 17 V CA -0.333 62.020 62.300 0.089 0.000 0.885 17 V CB 1.513 33.417 31.823 0.135 0.000 0.999 17 V HN 1.197 nan 8.190 nan 0.000 0.424 18 T N 1.270 115.812 114.554 -0.020 0.000 2.926 18 T HA 0.830 5.180 4.350 0.001 0.000 0.289 18 T C -0.906 173.739 174.700 -0.091 0.000 1.054 18 T CA -0.775 61.267 62.100 -0.095 0.000 1.015 18 T CB 2.012 70.754 68.868 -0.211 0.000 1.167 18 T HN 0.346 nan 8.240 nan 0.000 0.526 19 V N 2.499 122.326 119.914 -0.145 0.000 2.448 19 V HA 0.435 4.556 4.120 0.001 0.000 0.295 19 V C -0.345 175.625 176.094 -0.207 0.000 1.025 19 V CA -1.052 61.118 62.300 -0.215 0.000 0.859 19 V CB 1.407 32.983 31.823 -0.412 0.000 0.988 19 V HN 0.786 nan 8.190 nan 0.000 0.431 20 I N 4.774 125.241 120.570 -0.171 0.000 2.395 20 I HA 0.442 4.612 4.170 0.001 0.000 0.289 20 I C 0.629 176.669 176.117 -0.130 0.000 1.023 20 I CA 0.257 61.482 61.300 -0.124 0.000 1.350 20 I CB 1.392 39.307 38.000 -0.141 0.000 1.409 20 I HN 0.791 nan 8.210 nan 0.000 0.507 21 T N 1.732 116.243 114.554 -0.072 0.000 2.908 21 T HA 0.759 5.110 4.350 0.001 0.000 0.290 21 T C -0.225 174.463 174.700 -0.021 0.000 1.034 21 T CA -0.737 61.318 62.100 -0.076 0.000 1.010 21 T CB 2.721 71.533 68.868 -0.094 0.000 1.068 21 T HN 0.620 nan 8.240 nan 0.000 0.481 22 T N -0.155 114.378 114.554 -0.034 0.000 2.762 22 T HA 0.487 4.837 4.350 0.001 0.000 0.301 22 T C -2.106 172.577 174.700 -0.029 0.000 1.299 22 T CA -0.637 61.452 62.100 -0.018 0.000 1.005 22 T CB 2.086 70.956 68.868 0.003 0.000 1.377 22 T HN 0.828 nan 8.240 nan 0.000 0.504 23 E N 1.963 122.150 120.200 -0.022 0.000 2.224 23 E HA 0.556 4.906 4.350 0.001 0.000 0.265 23 E C -1.843 174.772 176.600 0.026 0.000 0.878 23 E CA -0.689 55.698 56.400 -0.022 0.000 0.759 23 E CB 1.589 31.247 29.700 -0.069 0.000 1.164 23 E HN 0.395 nan 8.360 nan 0.000 0.414 24 L N 4.952 126.228 121.223 0.088 0.000 2.376 24 L HA 0.388 4.728 4.340 0.001 0.000 0.275 24 L C -0.562 176.343 176.870 0.059 0.000 0.987 24 L CA -0.235 54.643 54.840 0.063 0.000 0.828 24 L CB 1.171 43.262 42.059 0.053 0.000 1.249 24 L HN 0.607 nan 8.230 nan 0.000 0.409 25 N N 4.169 122.883 118.700 0.024 0.000 2.727 25 N HA -0.225 4.516 4.740 0.001 0.000 0.249 25 N C 1.021 176.535 175.510 0.007 0.000 1.048 25 N CA 1.226 54.286 53.050 0.016 0.000 0.714 25 N CB -1.128 37.374 38.487 0.024 0.000 0.959 25 N HN 1.191 nan 8.380 nan 0.000 0.544 26 G N -1.714 107.080 108.800 -0.010 0.000 2.347 26 G HA2 -0.264 3.696 3.960 0.001 0.000 0.247 26 G HA3 -0.264 3.696 3.960 0.001 0.000 0.247 26 G C 0.285 175.147 174.900 -0.064 0.000 1.037 26 G CA 0.937 46.018 45.100 -0.031 0.000 0.622 26 G HN 1.263 nan 8.290 nan 0.000 0.521 27 A N 0.274 123.059 122.820 -0.059 0.000 2.363 27 A HA 0.687 5.008 4.320 0.001 0.000 0.270 27 A C 0.378 177.783 177.584 -0.299 0.000 1.121 27 A CA 0.258 52.194 52.037 -0.169 0.000 0.800 27 A CB 1.166 20.084 19.000 -0.136 0.000 1.052 27 A HN 1.127 nan 8.150 nan 0.000 0.493 28 V N 4.750 124.403 119.914 -0.434 0.000 2.432 28 V HA 0.292 4.412 4.120 0.001 0.000 0.275 28 V C -0.077 175.671 176.094 -0.576 0.000 1.043 28 V CA -0.271 61.731 62.300 -0.498 0.000 0.925 28 V CB 0.643 31.998 31.823 -0.781 0.000 0.985 28 V HN 0.889 nan 8.190 nan 0.000 0.466 29 H N 2.918 121.915 119.070 -0.122 0.000 2.538 29 H HA 0.706 5.263 4.556 0.001 0.000 0.353 29 H C 0.222 175.539 175.328 -0.019 0.000 1.109 29 H CA -0.193 55.845 56.048 -0.017 0.000 1.192 29 H CB 2.487 32.238 29.762 -0.018 0.000 1.555 29 H HN 0.812 nan 8.280 nan 0.000 0.518 33 A N 2.573 125.392 122.820 -0.001 0.000 2.520 33 A HA 0.781 5.102 4.320 0.001 0.000 0.298 33 A C 0.269 177.878 177.584 0.042 0.000 1.051 33 A CA -0.774 51.278 52.037 0.025 0.000 0.690 33 A CB 1.160 20.180 19.000 0.033 0.000 1.281 33 A HN 0.796 nan 8.150 nan 0.000 0.402 34 N N 0.696 119.440 118.700 0.075 0.000 2.166 34 N HA 0.152 4.892 4.740 0.001 0.000 0.213 34 N C 0.380 176.012 175.510 0.203 0.000 1.222 34 N CA 0.662 53.794 53.050 0.136 0.000 0.900 34 N CB 0.630 39.191 38.487 0.124 0.000 1.055 34 N HN 0.735 nan 8.380 nan 0.000 0.515 35 A N 0.963 123.886 122.820 0.172 0.000 2.990 35 A HA 0.447 4.768 4.320 0.001 0.000 0.282 35 A C -0.832 176.886 177.584 0.224 0.000 1.688 35 A CA -0.461 51.674 52.037 0.163 0.000 1.391 35 A CB -1.271 17.791 19.000 0.102 0.000 1.112 35 A HN 0.441 nan 8.150 nan 0.000 0.588 39 V N 2.523 122.392 119.914 -0.074 0.000 2.870 39 V HA 0.525 4.646 4.120 0.001 0.000 0.232 39 V C 0.867 176.950 176.094 -0.019 0.000 1.161 39 V CA 0.877 63.151 62.300 -0.043 0.000 1.204 39 V CB 0.768 32.577 31.823 -0.023 0.000 1.003 39 V HN 0.786 nan 8.190 nan 0.000 0.499 40 S N -1.226 114.471 115.700 -0.005 0.000 2.548 40 S HA 0.512 4.982 4.470 0.001 0.000 0.286 40 S C -0.084 174.521 174.600 0.009 0.000 1.098 40 S CA -0.445 57.757 58.200 0.003 0.000 0.930 40 S CB 1.981 65.185 63.200 0.007 0.000 1.070 40 S HN 0.126 nan 8.310 nan 0.000 0.480 41 L N 3.408 124.636 121.223 0.009 0.000 2.189 41 L HA 0.529 4.869 4.340 0.001 0.000 0.199 41 L C 0.035 176.912 176.870 0.012 0.000 1.074 41 L CA 1.337 56.184 54.840 0.012 0.000 0.783 41 L CB -0.262 41.803 42.059 0.010 0.000 0.955 41 L HN 0.666 nan 8.230 nan 0.000 0.460 42 N N 1.233 119.939 118.700 0.009 0.000 2.569 42 N HA 0.365 5.106 4.740 0.001 0.000 0.254 42 N C -2.413 173.101 175.510 0.008 0.000 1.004 42 N CA -0.911 52.144 53.050 0.009 0.000 0.904 42 N CB 1.296 39.787 38.487 0.007 0.000 1.165 42 N HN 0.185 nan 8.380 nan 0.000 0.513 43 P HA 0.264 nan 4.420 nan 0.000 0.277 43 P C -0.511 176.798 177.300 0.014 0.000 1.271 43 P CA -0.454 62.652 63.100 0.011 0.000 0.795 43 P CB 1.519 33.226 31.700 0.010 0.000 1.101 44 K N 0.914 121.323 120.400 0.015 0.000 2.294 44 K HA 0.291 4.611 4.320 0.001 0.000 0.288 44 K C -0.213 176.403 176.600 0.026 0.000 1.072 44 K CA 0.079 56.378 56.287 0.021 0.000 0.960 44 K CB -0.459 32.053 32.500 0.021 0.000 1.043 44 K HN 0.330 nan 8.250 nan 0.000 0.455 45 L N 2.344 123.584 121.223 0.029 0.000 2.341 45 L HA 0.666 5.006 4.340 0.001 0.000 0.267 45 L C -0.445 176.453 176.870 0.047 0.000 1.009 45 L CA -1.250 53.614 54.840 0.040 0.000 0.819 45 L CB 1.832 43.912 42.059 0.035 0.000 1.323 45 L HN 0.190 nan 8.230 nan 0.000 0.425 46 V N 2.244 122.211 119.914 0.087 0.000 3.078 46 V HA 0.607 4.727 4.120 0.001 0.000 0.311 46 V C -1.256 174.933 176.094 0.158 0.000 1.138 46 V CA -0.601 61.761 62.300 0.104 0.000 1.007 46 V CB 3.131 35.108 31.823 0.256 0.000 1.045 46 V HN 0.606 nan 8.190 nan 0.000 0.432 47 L N 3.410 124.681 121.223 0.080 0.000 2.422 47 L HA 0.893 5.234 4.340 0.001 0.000 0.264 47 L C -1.713 175.265 176.870 0.180 0.000 0.984 47 L CA -0.436 54.490 54.840 0.143 0.000 0.819 47 L CB 2.079 44.157 42.059 0.033 0.000 1.330 47 L HN 0.529 nan 8.230 nan 0.000 0.410 48 V N 2.855 122.886 119.914 0.196 0.000 2.876 48 V HA 0.676 4.797 4.120 0.001 0.000 0.312 48 V C -0.835 175.343 176.094 0.141 0.000 1.085 48 V CA -0.193 62.196 62.300 0.148 0.000 0.945 48 V CB 2.525 34.317 31.823 -0.050 0.000 1.017 48 V HN 0.831 nan 8.190 nan 0.000 0.428 49 S N 5.816 121.607 115.700 0.152 0.000 2.498 49 S HA 0.748 5.218 4.470 0.001 0.000 0.317 49 S C -1.014 173.762 174.600 0.294 0.000 1.090 49 S CA -0.482 57.836 58.200 0.196 0.000 1.089 49 S CB 0.678 63.956 63.200 0.130 0.000 0.997 49 S HN 0.547 nan 8.310 nan 0.000 0.470 50 I N 3.836 124.587 120.570 0.302 0.000 2.465 50 I HA 0.457 4.628 4.170 0.001 0.000 0.291 50 I C 0.940 176.999 176.117 -0.096 0.000 1.014 50 I CA -0.653 60.755 61.300 0.180 0.000 1.093 50 I CB 1.926 40.049 38.000 0.204 0.000 1.267 50 I HN 0.749 nan 8.210 nan 0.000 0.431 51 G N 3.591 112.131 108.800 -0.433 0.000 2.441 51 G HA2 0.090 4.051 3.960 0.001 0.000 0.243 51 G HA3 0.090 4.051 3.960 0.001 0.000 0.243 51 G C 0.917 175.636 174.900 -0.300 0.000 1.281 51 G CA -0.266 44.355 45.100 -0.799 0.000 0.854 51 G HN 0.895 nan 8.290 nan 0.000 0.560 52 E N 1.267 121.320 120.200 -0.245 0.000 2.160 52 E HA -0.186 4.165 4.350 0.001 0.000 0.195 52 E C 1.452 178.015 176.600 -0.061 0.000 0.991 52 E CA 1.134 57.476 56.400 -0.097 0.000 0.810 52 E CB -0.028 29.634 29.700 -0.064 0.000 0.742 52 E HN 0.569 nan 8.360 nan 0.000 0.466 53 K N 0.574 120.932 120.400 -0.070 0.000 2.404 53 K HA 0.241 4.561 4.320 0.001 0.000 0.194 53 K C 0.223 176.805 176.600 -0.031 0.000 1.023 53 K CA 0.171 56.435 56.287 -0.038 0.000 1.094 53 K CB 0.705 33.189 32.500 -0.027 0.000 0.841 53 K HN 0.121 nan 8.250 nan 0.000 0.523 54 A N 2.123 124.918 122.820 -0.042 0.000 2.366 54 A HA 0.165 4.486 4.320 0.001 0.000 0.272 54 A C -0.003 177.568 177.584 -0.022 0.000 1.135 54 A CA -0.376 51.646 52.037 -0.025 0.000 0.804 54 A CB 0.276 19.260 19.000 -0.026 0.000 1.064 54 A HN 0.131 nan 8.150 nan 0.000 0.499 58 E N 1.131 121.325 120.200 -0.009 0.000 2.110 58 E HA -0.220 4.131 4.350 0.001 0.000 0.193 58 E C 1.119 177.679 176.600 -0.066 0.000 0.988 58 E CA 1.176 57.566 56.400 -0.016 0.000 0.804 58 E CB -0.265 29.420 29.700 -0.025 0.000 0.745 58 E HN 0.469 nan 8.360 nan 0.000 0.458 59 K N 0.950 121.273 120.400 -0.127 0.000 2.063 59 K HA -0.058 4.262 4.320 0.001 0.000 0.208 59 K C 2.406 178.921 176.600 -0.140 0.000 1.048 59 K CA 1.128 57.318 56.287 -0.161 0.000 0.928 59 K CB -0.383 31.971 32.500 -0.244 0.000 0.713 59 K HN 0.314 nan 8.250 nan 0.000 0.442 60 I N 1.322 121.760 120.570 -0.219 0.000 2.353 60 I HA -0.235 3.936 4.170 0.001 0.000 0.248 60 I C 2.529 178.530 176.117 -0.192 0.000 1.119 60 I CA 0.935 62.048 61.300 -0.312 0.000 1.417 60 I CB -0.305 37.236 38.000 -0.764 0.000 1.078 60 I HN 0.202 nan 8.210 nan 0.000 0.421 61 Q N 0.449 120.202 119.800 -0.077 0.000 2.152 61 Q HA -0.278 4.063 4.340 0.001 0.000 0.206 61 Q C 2.212 178.242 176.000 0.049 0.000 0.985 61 Q CA 1.667 57.531 55.803 0.103 0.000 0.863 61 Q CB -0.091 28.737 28.738 0.149 0.000 0.904 61 Q HN 0.613 nan 8.270 nan 0.000 0.422 62 Q N -0.435 119.367 119.800 0.003 0.000 2.089 62 Q HA -0.077 4.263 4.340 0.001 0.000 0.195 62 Q C 2.319 178.317 176.000 -0.003 0.000 0.963 62 Q CA 1.453 57.256 55.803 0.000 0.000 0.834 62 Q CB 0.039 28.768 28.738 -0.015 0.000 0.906 62 Q HN 0.357 nan 8.270 nan 0.000 0.452 63 S N 0.383 116.072 115.700 -0.019 0.000 2.453 63 S HA -0.068 4.402 4.470 0.001 0.000 0.231 63 S C 0.819 175.416 174.600 -0.006 0.000 1.005 63 S CA 0.451 58.642 58.200 -0.015 0.000 0.949 63 S CB 0.067 63.254 63.200 -0.022 0.000 0.774 63 S HN 0.166 nan 8.310 nan 0.000 0.510 64 K N 0.814 121.217 120.400 0.004 0.000 3.130 64 K HA -0.176 4.144 4.320 0.001 0.000 0.282 64 K C -0.211 176.397 176.600 0.014 0.000 1.145 64 K CA 1.665 57.971 56.287 0.031 0.000 0.831 64 K CB -2.036 30.485 32.500 0.036 0.000 1.226 64 K HN 0.918 nan 8.250 nan 0.000 0.478 65 K N -0.815 119.583 120.400 -0.003 0.000 2.533 65 K HA 0.621 4.942 4.320 0.001 0.000 0.272 65 K C -0.766 175.847 176.600 0.021 0.000 0.985 65 K CA -1.072 55.185 56.287 -0.050 0.000 0.876 65 K CB 2.072 34.531 32.500 -0.069 0.000 1.452 65 K HN 0.015 nan 8.250 nan 0.000 0.439 66 Y N -2.433 117.830 120.300 -0.061 0.000 2.604 66 Y HA 0.710 5.261 4.550 0.001 0.000 0.331 66 Y C -1.996 173.876 175.900 -0.048 0.000 1.158 66 Y CA -1.119 56.936 58.100 -0.075 0.000 1.056 66 Y CB 1.006 39.404 38.460 -0.103 0.000 1.330 66 Y HN 0.884 nan 8.280 nan 0.000 0.457 67 A N 1.594 124.493 122.820 0.131 0.000 2.337 67 A HA 0.855 5.175 4.320 0.001 0.000 0.331 67 A C -1.565 176.092 177.584 0.121 0.000 1.137 67 A CA -0.948 51.125 52.037 0.061 0.000 0.807 67 A CB 1.526 20.525 19.000 -0.002 0.000 1.250 67 A HN 0.834 nan 8.150 nan 0.000 0.468 68 V N 2.898 122.836 119.914 0.039 0.000 2.384 68 V HA 0.315 4.436 4.120 0.001 0.000 0.287 68 V C -0.546 175.456 176.094 -0.154 0.000 1.020 68 V CA -0.832 61.402 62.300 -0.110 0.000 0.850 68 V CB 1.399 33.037 31.823 -0.308 0.000 0.987 68 V HN 0.846 nan 8.190 nan 0.000 0.436 69 N N 5.589 124.195 118.700 -0.158 0.000 2.511 69 N HA 0.476 5.217 4.740 0.001 0.000 0.249 69 N C -0.618 174.809 175.510 -0.137 0.000 0.971 69 N CA -0.353 52.623 53.050 -0.123 0.000 0.938 69 N CB 2.269 40.696 38.487 -0.101 0.000 1.131 69 N HN 0.546 nan 8.380 nan 0.000 0.505 70 I N 2.876 123.372 120.570 -0.123 0.000 2.471 70 I HA 0.126 4.296 4.170 0.001 0.000 0.286 70 I C 0.575 176.665 176.117 -0.044 0.000 1.079 70 I CA -0.220 61.026 61.300 -0.089 0.000 1.398 70 I CB 0.670 38.631 38.000 -0.066 0.000 1.403 70 I HN 0.232 nan 8.210 nan 0.000 0.530 71 L N 5.866 127.075 121.223 -0.024 0.000 2.357 71 L HA 0.343 4.683 4.340 0.001 0.000 0.273 71 L C 0.679 177.550 176.870 0.002 0.000 1.080 71 L CA -0.336 54.497 54.840 -0.012 0.000 0.803 71 L CB 1.521 43.578 42.059 -0.003 0.000 1.174 71 L HN 0.702 nan 8.230 nan 0.000 0.443 72 S N 0.789 116.486 115.700 -0.006 0.000 2.693 72 S HA 0.154 4.624 4.470 0.001 0.000 0.276 72 S C 0.630 175.228 174.600 -0.002 0.000 1.192 72 S CA -0.577 57.623 58.200 -0.000 0.000 0.994 72 S CB 1.523 64.719 63.200 -0.008 0.000 1.012 72 S HN 0.716 nan 8.310 nan 0.000 0.550 73 Q N -0.085 119.718 119.800 0.005 0.000 2.248 73 Q HA -0.171 4.170 4.340 0.001 0.000 0.208 73 Q C 0.402 176.389 176.000 -0.023 0.000 0.984 73 Q CA 1.802 57.607 55.803 0.003 0.000 0.875 73 Q CB -0.213 28.531 28.738 0.010 0.000 0.910 73 Q HN 0.707 nan 8.270 nan 0.000 0.433 74 D N -0.549 119.836 120.400 -0.026 0.000 2.340 74 D HA -0.029 4.611 4.640 0.001 0.000 0.220 74 D C 0.356 176.624 176.300 -0.053 0.000 1.039 74 D CA 0.540 54.518 54.000 -0.037 0.000 0.866 74 D CB 0.318 41.101 40.800 -0.028 0.000 0.913 74 D HN 0.335 nan 8.370 nan 0.000 0.523 75 Q N -0.097 119.667 119.800 -0.061 0.000 2.157 75 Q HA 0.125 4.465 4.340 0.001 0.000 0.229 75 Q C 1.474 177.408 176.000 -0.110 0.000 0.827 75 Q CA -0.190 55.574 55.803 -0.065 0.000 1.055 75 Q CB 0.938 29.654 28.738 -0.037 0.000 1.157 75 Q HN 0.041 nan 8.270 nan 0.000 0.482 76 K N 0.606 120.897 120.400 -0.181 0.000 2.074 76 K HA -0.174 4.146 4.320 0.001 0.000 0.209 76 K C 1.638 178.080 176.600 -0.264 0.000 1.048 76 K CA 1.410 57.484 56.287 -0.355 0.000 0.926 76 K CB 0.078 32.335 32.500 -0.406 0.000 0.713 76 K HN 0.078 nan 8.250 nan 0.000 0.444 77 V N 1.486 121.308 119.914 -0.154 0.000 2.407 77 V HA -0.245 3.876 4.120 0.001 0.000 0.248 77 V C 2.213 178.260 176.094 -0.079 0.000 1.055 77 V CA 1.542 63.778 62.300 -0.106 0.000 1.049 77 V CB -0.344 31.428 31.823 -0.086 0.000 0.662 77 V HN 0.349 nan 8.190 nan 0.000 0.455 78 L N -0.398 120.800 121.223 -0.043 0.000 2.056 78 L HA -0.064 4.276 4.340 0.001 0.000 0.207 78 L C 1.892 178.854 176.870 0.152 0.000 1.078 78 L CA 0.899 55.775 54.840 0.061 0.000 0.749 78 L CB -0.489 41.644 42.059 0.124 0.000 0.901 78 L HN 0.389 nan 8.230 nan 0.000 0.433 82 F N 1.477 121.433 119.950 0.010 0.000 2.811 82 F HA 0.477 5.004 4.527 0.001 0.000 0.301 82 F C 1.762 177.574 175.800 0.019 0.000 1.151 82 F CA 0.838 58.852 58.000 0.024 0.000 1.412 82 F CB 0.269 39.287 39.000 0.030 0.000 1.113 82 F HN 0.252 nan 8.300 nan 0.000 0.579 83 A N -0.373 122.533 122.820 0.143 0.000 2.345 83 A HA 0.486 4.807 4.320 0.001 0.000 0.225 83 A C 1.842 179.460 177.584 0.057 0.000 1.243 83 A CA 0.497 52.587 52.037 0.088 0.000 0.875 83 A CB -0.923 18.115 19.000 0.064 0.000 0.929 83 A HN 0.445 nan 8.150 nan 0.000 0.502 84 G N -0.433 108.391 108.800 0.040 0.000 2.221 84 G HA2 -0.298 3.662 3.960 0.001 0.000 0.265 84 G HA3 -0.298 3.662 3.960 0.001 0.000 0.265 84 G C 0.415 175.323 174.900 0.013 0.000 1.041 84 G CA 0.683 45.794 45.100 0.019 0.000 0.807 84 G HN 0.589 nan 8.290 nan 0.000 0.502 85 Q N -1.248 118.558 119.800 0.011 0.000 2.247 85 Q HA 0.398 4.738 4.340 0.001 0.000 0.211 85 Q C 0.991 176.993 176.000 0.003 0.000 0.861 85 Q CA 0.100 55.914 55.803 0.019 0.000 0.949 85 Q CB 0.598 29.362 28.738 0.044 0.000 1.115 85 Q HN 0.624 nan 8.270 nan 0.000 0.507 86 L N 0.577 121.789 121.223 -0.019 0.000 2.325 86 L HA 0.267 4.607 4.340 0.001 0.000 0.278 86 L C 1.142 177.995 176.870 -0.028 0.000 1.023 86 L CA -0.631 54.191 54.840 -0.030 0.000 0.811 86 L CB 1.332 43.358 42.059 -0.056 0.000 1.249 86 L HN 0.001 nan 8.230 nan 0.000 0.431 87 E N 1.430 121.617 120.200 -0.022 0.000 2.077 87 E HA -0.119 4.231 4.350 0.001 0.000 0.193 87 E C 0.310 176.894 176.600 -0.026 0.000 0.989 87 E CA 1.313 57.703 56.400 -0.018 0.000 0.800 87 E CB 0.232 29.924 29.700 -0.013 0.000 0.746 87 E HN 0.379 nan 8.360 nan 0.000 0.452 88 K N 1.158 121.537 120.400 -0.035 0.000 2.323 88 K HA 0.282 4.602 4.320 0.001 0.000 0.259 88 K C -2.670 173.891 176.600 -0.065 0.000 0.947 88 K CA -2.123 54.139 56.287 -0.041 0.000 0.819 88 K CB 1.706 34.185 32.500 -0.035 0.000 1.109 88 K HN -0.252 nan 8.250 nan 0.000 0.429 89 P HA -0.066 nan 4.420 nan 0.000 0.268 89 P C -0.774 176.455 177.300 -0.118 0.000 1.205 89 P CA -0.611 62.419 63.100 -0.117 0.000 0.771 89 P CB 0.699 32.340 31.700 -0.098 0.000 0.858 90 V N -0.135 119.679 119.914 -0.166 0.000 2.904 90 V HA 0.348 4.469 4.120 0.001 0.000 0.305 90 V C 0.032 176.050 176.094 -0.127 0.000 1.067 90 V CA -0.654 61.564 62.300 -0.138 0.000 1.044 90 V CB 1.311 33.048 31.823 -0.143 0.000 1.050 90 V HN 0.367 nan 8.190 nan 0.000 0.475 91 D N 3.104 123.450 120.400 -0.090 0.000 2.374 91 D HA 0.328 4.968 4.640 0.001 0.000 0.240 91 D C -0.278 175.959 176.300 -0.105 0.000 1.229 91 D CA 0.110 54.070 54.000 -0.066 0.000 0.895 91 D CB 0.564 41.338 40.800 -0.043 0.000 1.046 91 D HN 0.577 nan 8.370 nan 0.000 0.498 92 V N 4.674 124.504 119.914 -0.141 0.000 2.509 92 V HA 0.192 4.312 4.120 0.001 0.000 0.284 92 V C 0.363 176.196 176.094 -0.436 0.000 1.047 92 V CA -0.779 61.334 62.300 -0.312 0.000 0.952 92 V CB 1.559 33.148 31.823 -0.391 0.000 0.988 92 V HN 0.449 nan 8.190 nan 0.000 0.469 93 Q N 4.372 123.944 119.800 -0.381 0.000 2.361 93 Q HA 0.414 4.754 4.340 0.001 0.000 0.250 93 Q C -0.901 174.883 176.000 -0.359 0.000 1.023 93 Q CA 0.180 55.827 55.803 -0.261 0.000 0.915 93 Q CB 0.780 29.439 28.738 -0.133 0.000 1.238 93 Q HN 0.578 nan 8.270 nan 0.000 0.451 94 F N 1.557 121.519 119.950 0.020 0.000 2.399 94 F HA 0.288 4.815 4.527 0.001 0.000 0.328 94 F C 1.141 176.940 175.800 -0.002 0.000 1.084 94 F CA -0.544 57.461 58.000 0.008 0.000 1.053 94 F CB 1.335 40.339 39.000 0.006 0.000 1.209 94 F HN 0.451 nan 8.300 nan 0.000 0.502 95 E N -0.256 120.068 120.200 0.207 0.000 2.458 95 E HA 0.582 4.933 4.350 0.001 0.000 0.250 95 E C -1.563 175.092 176.600 0.091 0.000 0.883 95 E CA -1.130 55.335 56.400 0.109 0.000 0.868 95 E CB 1.814 31.549 29.700 0.058 0.000 1.593 95 E HN 0.541 nan 8.360 nan 0.000 0.410 96 E N -0.163 120.065 120.200 0.047 0.000 2.266 96 E HA 0.574 4.924 4.350 0.001 0.000 0.268 96 E C -1.897 174.710 176.600 0.013 0.000 0.879 96 E CA -0.923 55.491 56.400 0.023 0.000 0.762 96 E CB 2.203 31.910 29.700 0.012 0.000 1.199 96 E HN 0.327 nan 8.360 nan 0.000 0.422 97 L N 1.860 123.084 121.223 0.002 0.000 2.614 97 L HA 0.440 4.780 4.340 0.001 0.000 0.264 97 L C 0.062 176.923 176.870 -0.016 0.000 0.940 97 L CA 0.530 55.368 54.840 -0.004 0.000 0.903 97 L CB 1.752 43.809 42.059 -0.002 0.000 1.306 97 L HN 0.651 nan 8.230 nan 0.000 0.410 98 G N 3.129 111.920 108.800 -0.016 0.000 2.283 98 G HA2 0.029 3.989 3.960 0.001 0.000 0.280 98 G HA3 0.029 3.989 3.960 0.001 0.000 0.280 98 G C 1.104 175.987 174.900 -0.028 0.000 1.029 98 G CA 0.952 46.037 45.100 -0.023 0.000 0.840 98 G HN 2.275 nan 8.290 nan 0.000 0.505 99 G N -2.508 106.279 108.800 -0.023 0.000 2.148 99 G HA2 -0.153 3.808 3.960 0.001 0.000 0.254 99 G HA3 -0.153 3.808 3.960 0.001 0.000 0.254 99 G C 0.250 175.129 174.900 -0.034 0.000 0.981 99 G CA 0.758 45.842 45.100 -0.026 0.000 0.670 99 G HN 1.370 nan 8.290 nan 0.000 0.528 100 L N 1.535 122.737 121.223 -0.035 0.000 2.334 100 L HA 0.594 4.935 4.340 0.001 0.000 0.273 100 L C -1.851 174.995 176.870 -0.041 0.000 1.013 100 L CA -2.535 52.278 54.840 -0.044 0.000 0.816 100 L CB 1.988 44.021 42.059 -0.044 0.000 1.278 100 L HN -0.130 nan 8.230 nan 0.000 0.431 101 P HA 0.139 nan 4.420 nan 0.000 0.271 101 P C -1.053 176.260 177.300 0.023 0.000 1.226 101 P CA -0.074 62.978 63.100 -0.079 0.000 0.765 101 P CB 1.005 32.513 31.700 -0.319 0.000 0.835 102 V N 1.722 121.715 119.914 0.132 0.000 3.074 102 V HA 0.575 4.696 4.120 0.001 0.000 0.314 102 V C -0.047 176.172 176.094 0.209 0.000 1.117 102 V CA -1.354 61.025 62.300 0.131 0.000 1.014 102 V CB 2.043 33.895 31.823 0.049 0.000 1.057 102 V HN 0.268 nan 8.190 nan 0.000 0.438 103 I N 1.931 122.557 120.570 0.093 0.000 2.331 103 I HA 0.384 4.554 4.170 0.001 0.000 0.292 103 I C 0.445 176.546 176.117 -0.028 0.000 0.998 103 I CA -0.415 60.880 61.300 -0.009 0.000 1.267 103 I CB 1.406 39.367 38.000 -0.066 0.000 1.386 103 I HN 0.759 nan 8.210 nan 0.000 0.476 104 K N 5.871 126.238 120.400 -0.055 0.000 2.401 104 K HA -0.009 4.312 4.320 0.001 0.000 0.278 104 K C -0.134 176.441 176.600 -0.041 0.000 1.018 104 K CA 0.246 56.511 56.287 -0.037 0.000 0.981 104 K CB 0.351 32.824 32.500 -0.045 0.000 0.933 104 K HN 0.628 nan 8.250 nan 0.000 0.477 105 D N 0.349 120.734 120.400 -0.026 0.000 3.077 105 D HA -0.181 4.459 4.640 0.001 0.000 0.212 105 D C -0.464 175.821 176.300 -0.024 0.000 1.125 105 D CA 1.285 55.271 54.000 -0.024 0.000 0.970 105 D CB -1.458 39.325 40.800 -0.029 0.000 1.110 105 D HN 0.679 nan 8.370 nan 0.000 0.419 106 A N 0.148 122.953 122.820 -0.026 0.000 2.466 106 A HA 0.310 4.631 4.320 0.001 0.000 0.238 106 A C 1.601 179.174 177.584 -0.019 0.000 1.074 106 A CA 0.169 52.190 52.037 -0.027 0.000 0.774 106 A CB 0.333 19.312 19.000 -0.034 0.000 1.015 106 A HN 0.186 nan 8.150 nan 0.000 0.498 107 L N 1.516 122.729 121.223 -0.016 0.000 2.042 107 L HA 0.150 4.491 4.340 0.001 0.000 0.210 107 L C 0.960 177.826 176.870 -0.006 0.000 1.076 107 L CA 2.626 57.462 54.840 -0.007 0.000 0.749 107 L CB -0.849 41.210 42.059 0.000 0.000 0.893 107 L HN 1.024 nan 8.230 nan 0.000 0.432 108 A N -1.316 121.495 122.820 -0.015 0.000 2.594 108 A HA 0.718 5.038 4.320 0.001 0.000 0.295 108 A C -1.261 176.306 177.584 -0.028 0.000 1.071 108 A CA -0.634 51.396 52.037 -0.013 0.000 0.685 108 A CB 1.104 20.104 19.000 -0.001 0.000 1.285 108 A HN 0.288 nan 8.150 nan 0.000 0.405 109 Q N 0.319 120.108 119.800 -0.019 0.000 2.323 109 Q HA 0.710 5.050 4.340 0.001 0.000 0.271 109 Q C -1.569 174.423 176.000 -0.014 0.000 1.048 109 Q CA -0.273 55.516 55.803 -0.024 0.000 0.792 109 Q CB 2.739 31.470 28.738 -0.012 0.000 1.280 109 Q HN 0.614 nan 8.270 nan 0.000 0.441 110 I N 1.290 121.848 120.570 -0.021 0.000 2.500 110 I HA 0.307 4.478 4.170 0.001 0.000 0.286 110 I C -0.710 175.396 176.117 -0.018 0.000 1.063 110 I CA -0.411 60.889 61.300 -0.001 0.000 1.062 110 I CB 2.224 40.245 38.000 0.036 0.000 1.223 110 I HN 0.448 nan 8.210 nan 0.000 0.435 111 S N 4.344 120.022 115.700 -0.036 0.000 2.489 111 S HA 0.674 5.144 4.470 0.001 0.000 0.291 111 S C -0.682 173.839 174.600 -0.131 0.000 1.151 111 S CA -0.513 57.640 58.200 -0.077 0.000 1.082 111 S CB 1.235 64.401 63.200 -0.057 0.000 1.019 111 S HN 0.628 nan 8.310 nan 0.000 0.492 112 C N 2.442 121.587 119.300 -0.258 0.000 2.898 112 C HA 0.600 5.060 4.460 0.001 0.000 0.304 112 C C -0.873 173.920 174.990 -0.328 0.000 1.237 112 C CA -1.156 57.654 59.018 -0.348 0.000 1.529 112 C CB 1.809 29.150 27.740 -0.666 0.000 2.021 112 C HN 0.674 nan 8.230 nan 0.000 0.474 113 Q N 1.262 120.937 119.800 -0.208 0.000 2.322 113 Q HA 0.424 4.765 4.340 0.001 0.000 0.265 113 Q C -0.642 175.311 176.000 -0.079 0.000 0.985 113 Q CA -0.403 55.324 55.803 -0.128 0.000 0.849 113 Q CB 1.976 30.677 28.738 -0.062 0.000 1.274 113 Q HN 0.613 nan 8.270 nan 0.000 0.449 114 V N 3.418 123.326 119.914 -0.011 0.000 2.485 114 V HA -0.022 4.099 4.120 0.001 0.000 0.287 114 V C 1.355 177.510 176.094 0.101 0.000 1.022 114 V CA 0.357 62.731 62.300 0.124 0.000 1.067 114 V CB 0.460 32.422 31.823 0.232 0.000 0.967 114 V HN 0.731 nan 8.190 nan 0.000 0.479 115 V N 1.493 121.469 119.914 0.104 0.000 3.635 115 V HA 0.401 4.521 4.120 0.001 0.000 0.266 115 V C 0.532 176.670 176.094 0.074 0.000 1.316 115 V CA 0.397 62.740 62.300 0.071 0.000 1.060 115 V CB -0.461 31.390 31.823 0.047 0.000 0.820 115 V HN 0.838 nan 8.190 nan 0.000 0.447 116 N N -0.008 118.751 118.700 0.098 0.000 2.598 116 N HA 0.398 5.139 4.740 0.001 0.000 0.263 116 N C -1.835 173.707 175.510 0.054 0.000 1.254 116 N CA -0.453 52.635 53.050 0.062 0.000 0.863 116 N CB 2.439 40.948 38.487 0.037 0.000 1.586 116 N HN 0.421 nan 8.380 nan 0.000 0.491 117 E N 2.514 122.700 120.200 -0.024 0.000 2.281 117 E HA 0.372 4.723 4.350 0.001 0.000 0.266 117 E C -1.906 174.590 176.600 -0.172 0.000 0.893 117 E CA -0.614 55.680 56.400 -0.175 0.000 0.798 117 E CB 1.590 31.198 29.700 -0.155 0.000 1.245 117 E HN 0.207 nan 8.360 nan 0.000 0.410 118 V N 4.586 124.375 119.914 -0.207 0.000 2.443 118 V HA 0.253 4.374 4.120 0.001 0.000 0.293 118 V C -0.065 175.944 176.094 -0.141 0.000 1.021 118 V CA -0.817 61.405 62.300 -0.130 0.000 0.848 118 V CB 1.480 33.255 31.823 -0.080 0.000 0.998 118 V HN 0.745 nan 8.190 nan 0.000 0.424 119 Q N 2.851 122.587 119.800 -0.106 0.000 2.332 119 Q HA 0.605 4.946 4.340 0.001 0.000 0.263 119 Q C -0.188 175.787 176.000 -0.042 0.000 0.979 119 Q CA -0.147 55.610 55.803 -0.077 0.000 0.885 119 Q CB 1.280 29.984 28.738 -0.057 0.000 1.218 119 Q HN 0.959 nan 8.270 nan 0.000 0.405 120 A N 3.967 126.778 122.820 -0.014 0.000 2.651 120 A HA 0.589 4.910 4.320 0.001 0.000 0.290 120 A C 0.290 177.893 177.584 0.031 0.000 1.185 120 A CA 0.088 52.125 52.037 0.001 0.000 0.746 120 A CB 0.486 19.485 19.000 -0.003 0.000 1.213 120 A HN 1.068 nan 8.150 nan 0.000 0.429 121 G N 2.195 111.005 108.800 0.017 0.000 2.651 121 G HA2 -0.376 3.585 3.960 0.001 0.000 0.315 121 G HA3 -0.376 3.585 3.960 0.001 0.000 0.315 121 G C 0.736 175.672 174.900 0.061 0.000 1.258 121 G CA 0.933 46.049 45.100 0.027 0.000 1.002 121 G HN 0.644 nan 8.290 nan 0.000 0.551 122 D N 1.053 121.521 120.400 0.114 0.000 2.357 122 D HA 0.055 4.695 4.640 0.001 0.000 0.216 122 D C 1.071 177.452 176.300 0.134 0.000 0.973 122 D CA 1.610 55.709 54.000 0.165 0.000 0.912 122 D CB -0.094 40.904 40.800 0.329 0.000 0.900 122 D HN 0.528 nan 8.370 nan 0.000 0.501 123 H N -2.640 116.431 119.070 0.002 0.000 2.946 123 H HA 0.465 5.021 4.556 0.001 0.000 0.365 123 H C -0.586 174.721 175.328 -0.036 0.000 1.197 123 H CA -0.575 55.476 56.048 0.005 0.000 1.131 123 H CB 1.837 31.612 29.762 0.021 0.000 1.849 123 H HN -0.364 nan 8.280 nan 0.000 0.555 124 T N 2.237 116.818 114.554 0.045 0.000 2.824 124 T HA 0.435 4.786 4.350 0.001 0.000 0.282 124 T C -0.468 174.125 174.700 -0.179 0.000 0.993 124 T CA -0.795 61.215 62.100 -0.150 0.000 0.967 124 T CB 0.585 69.262 68.868 -0.318 0.000 0.960 124 T HN 0.221 nan 8.240 nan 0.000 0.441 125 L N 3.558 124.642 121.223 -0.232 0.000 2.264 125 L HA 0.512 4.853 4.340 0.001 0.000 0.289 125 L C -0.854 175.853 176.870 -0.272 0.000 1.044 125 L CA -0.645 54.114 54.840 -0.134 0.000 0.807 125 L CB 0.263 42.284 42.059 -0.062 0.000 1.192 125 L HN 0.577 nan 8.230 nan 0.000 0.425 126 F N 4.022 123.998 119.950 0.044 0.000 2.332 126 F HA 0.437 4.965 4.527 0.001 0.000 0.368 126 F C 0.430 176.343 175.800 0.188 0.000 1.110 126 F CA -0.406 57.656 58.000 0.103 0.000 1.087 126 F CB 0.928 39.974 39.000 0.078 0.000 1.235 126 F HN 0.287 nan 8.300 nan 0.000 0.470 127 I N 3.090 123.829 120.570 0.282 0.000 2.371 127 I HA 0.437 4.608 4.170 0.001 0.000 0.290 127 I C 0.688 176.965 176.117 0.266 0.000 1.028 127 I CA -0.093 61.346 61.300 0.232 0.000 1.345 127 I CB 0.822 38.892 38.000 0.116 0.000 1.407 127 I HN 0.677 nan 8.210 nan 0.000 0.501 128 G N 4.653 113.602 108.800 0.248 0.000 2.566 128 G HA2 0.408 4.368 3.960 0.001 0.000 0.311 128 G HA3 0.408 4.368 3.960 0.001 0.000 0.311 128 G C -1.180 173.734 174.900 0.024 0.000 1.322 128 G CA -0.462 44.687 45.100 0.082 0.000 0.969 128 G HN 0.627 nan 8.290 nan 0.000 0.490 129 E N 1.650 121.839 120.200 -0.018 0.000 2.229 129 E HA 0.368 4.719 4.350 0.001 0.000 0.283 129 E C -0.198 176.376 176.600 -0.044 0.000 1.030 129 E CA -0.546 55.846 56.400 -0.014 0.000 0.836 129 E CB 1.213 30.909 29.700 -0.007 0.000 1.068 129 E HN 0.177 nan 8.360 nan 0.000 0.401 130 V N 4.931 124.835 119.914 -0.016 0.000 2.508 130 V HA 0.019 4.139 4.120 0.001 0.000 0.281 130 V C 1.344 177.426 176.094 -0.020 0.000 1.041 130 V CA 0.637 62.927 62.300 -0.017 0.000 1.016 130 V CB 0.931 32.767 31.823 0.022 0.000 0.984 130 V HN 0.985 nan 8.190 nan 0.000 0.478 131 T N 0.353 114.887 114.554 -0.034 0.000 3.034 131 T HA 0.215 4.566 4.350 0.001 0.000 0.248 131 T C 0.182 174.872 174.700 -0.016 0.000 1.040 131 T CA 0.126 62.211 62.100 -0.025 0.000 1.107 131 T CB 0.215 69.062 68.868 -0.035 0.000 0.932 131 T HN 0.630 nan 8.240 nan 0.000 0.474 132 D N -0.405 119.986 120.400 -0.016 0.000 2.753 132 D HA 0.668 5.309 4.640 0.001 0.000 0.224 132 D C -1.525 174.774 176.300 -0.002 0.000 1.213 132 D CA -0.490 53.505 54.000 -0.008 0.000 0.833 132 D CB 2.408 43.201 40.800 -0.012 0.000 1.607 132 D HN 0.221 nan 8.370 nan 0.000 0.463 133 I N 1.267 121.840 120.570 0.005 0.000 2.619 133 I HA 0.439 4.610 4.170 0.001 0.000 0.292 133 I C -0.975 175.147 176.117 0.008 0.000 1.100 133 I CA -0.738 60.568 61.300 0.011 0.000 1.043 133 I CB 2.104 40.116 38.000 0.020 0.000 1.239 133 I HN 0.084 nan 8.210 nan 0.000 0.420 134 K N 5.757 126.161 120.400 0.007 0.000 2.482 134 K HA 0.736 5.056 4.320 0.001 0.000 0.251 134 K C -1.675 174.929 176.600 0.007 0.000 0.936 134 K CA -0.278 56.013 56.287 0.006 0.000 0.791 134 K CB 2.020 34.521 32.500 0.003 0.000 1.213 134 K HN 0.427 nan 8.250 nan 0.000 0.428 135 I N 2.025 122.600 120.570 0.008 0.000 2.689 135 I HA 0.478 4.649 4.170 0.001 0.000 0.299 135 I C -0.031 176.090 176.117 0.007 0.000 1.059 135 I CA -0.586 60.720 61.300 0.010 0.000 1.055 135 I CB 2.408 40.418 38.000 0.016 0.000 1.243 135 I HN 0.752 nan 8.210 nan 0.000 0.425 136 T N -0.592 113.965 114.554 0.006 0.000 2.858 136 T HA 0.468 4.819 4.350 0.001 0.000 0.285 136 T C -0.088 174.616 174.700 0.007 0.000 1.052 136 T CA -0.669 61.434 62.100 0.004 0.000 1.009 136 T CB 1.916 70.784 68.868 0.001 0.000 1.241 136 T HN 0.421 nan 8.240 nan 0.000 0.542 137 E N 0.545 120.748 120.200 0.005 0.000 2.499 137 E HA 0.207 4.557 4.350 0.001 0.000 0.207 137 E C 0.061 176.665 176.600 0.006 0.000 1.034 137 E CA -0.181 56.223 56.400 0.006 0.000 1.098 137 E CB 0.321 30.025 29.700 0.005 0.000 1.148 137 E HN 0.592 nan 8.360 nan 0.000 0.447 138 Q N 0.473 120.276 119.800 0.005 0.000 2.443 138 Q HA 0.113 4.453 4.340 0.001 0.000 0.232 138 Q C -0.145 175.860 176.000 0.008 0.000 1.026 138 Q CA -0.102 55.704 55.803 0.004 0.000 0.924 138 Q CB 0.792 29.530 28.738 0.001 0.000 1.256 138 Q HN 0.018 nan 8.270 nan 0.000 0.519 139 D N 2.033 122.439 120.400 0.009 0.000 2.304 139 D HA 0.233 4.873 4.640 0.001 0.000 0.247 139 D C -2.232 174.080 176.300 0.020 0.000 1.089 139 D CA -1.350 52.658 54.000 0.014 0.000 0.910 139 D CB 0.855 41.664 40.800 0.014 0.000 1.199 139 D HN 0.244 nan 8.370 nan 0.000 0.426 140 P HA 0.186 nan 4.420 nan 0.000 0.286 140 P C -0.386 176.951 177.300 0.062 0.000 1.261 140 P CA -0.806 62.319 63.100 0.041 0.000 0.821 140 P CB 1.035 32.763 31.700 0.046 0.000 1.013 141 L N 3.606 124.872 121.223 0.072 0.000 2.410 141 L HA 0.231 4.572 4.340 0.001 0.000 0.273 141 L C -0.562 176.419 176.870 0.185 0.000 1.152 141 L CA 0.274 55.185 54.840 0.119 0.000 0.855 141 L CB -0.517 41.597 42.059 0.090 0.000 1.129 141 L HN 0.240 nan 8.230 nan 0.000 0.463 142 L N 4.976 126.353 121.223 0.258 0.000 2.333 142 L HA 0.523 4.863 4.340 0.001 0.000 0.269 142 L C -1.147 175.991 176.870 0.446 0.000 1.010 142 L CA -0.670 54.338 54.840 0.279 0.000 0.818 142 L CB 1.863 44.039 42.059 0.195 0.000 1.306 142 L HN 0.488 nan 8.230 nan 0.000 0.430 143 F N 2.676 122.737 119.950 0.185 0.000 2.518 143 F HA 0.663 5.190 4.527 0.001 0.000 0.323 143 F C -1.228 174.692 175.800 0.200 0.000 1.129 143 F CA -0.851 57.228 58.000 0.133 0.000 0.920 143 F CB 1.561 40.580 39.000 0.033 0.000 1.160 143 F HN 0.234 nan 8.300 nan 0.000 0.440 144 F N 3.956 123.669 119.950 -0.395 0.000 2.604 144 F HA 0.388 4.916 4.527 0.001 0.000 0.316 144 F C 0.214 175.791 175.800 -0.371 0.000 1.136 144 F CA -0.649 57.162 58.000 -0.315 0.000 0.989 144 F CB 1.858 40.703 39.000 -0.258 0.000 1.258 144 F HN 0.388 nan 8.300 nan 0.000 0.451 145 S N 3.735 118.752 115.700 -1.138 0.000 3.581 145 S HA -0.079 4.391 4.470 0.001 0.000 0.354 145 S C 1.048 175.300 174.600 -0.580 0.000 1.059 145 S CA 1.642 59.318 58.200 -0.874 0.000 1.060 145 S CB -1.752 60.909 63.200 -0.899 0.000 0.908 145 S HN 2.374 nan 8.310 nan 0.000 0.475 146 G N -0.455 107.886 108.800 -0.764 0.000 2.148 146 G HA2 -0.298 3.662 3.960 0.001 0.000 0.254 146 G HA3 -0.298 3.662 3.960 0.001 0.000 0.254 146 G C -0.188 174.344 174.900 -0.613 0.000 0.981 146 G CA 0.844 45.570 45.100 -0.623 0.000 0.670 146 G HN 0.657 nan 8.290 nan 0.000 0.528 147 K N -0.895 119.051 120.400 -0.757 0.000 2.385 147 K HA 0.553 4.873 4.320 0.001 0.000 0.248 147 K C -0.756 175.619 176.600 -0.375 0.000 0.955 147 K CA -1.016 55.017 56.287 -0.424 0.000 0.816 147 K CB 1.494 33.836 32.500 -0.262 0.000 1.250 147 K HN 0.047 nan 8.250 nan 0.000 0.434 148 Y N 1.523 121.831 120.300 0.014 0.000 2.346 148 Y HA 0.160 4.710 4.550 0.001 0.000 0.330 148 Y C 0.859 176.649 175.900 -0.184 0.000 1.178 148 Y CA 0.445 58.599 58.100 0.091 0.000 1.331 148 Y CB 0.542 39.069 38.460 0.111 0.000 1.253 148 Y HN 0.375 nan 8.280 nan 0.000 0.529 149 H N 0.729 119.958 119.070 0.264 0.000 2.960 149 H HA 0.443 5.000 4.556 0.001 0.000 0.338 149 H C -1.123 174.274 175.328 0.116 0.000 1.261 149 H CA -0.982 55.153 56.048 0.144 0.000 1.136 149 H CB 2.162 31.982 29.762 0.097 0.000 1.875 149 H HN 0.586 nan 8.280 nan 0.000 0.550 150 Q N 0.676 120.608 119.800 0.221 0.000 2.451 150 Q HA 0.407 4.748 4.340 0.001 0.000 0.281 150 Q C -0.583 175.459 176.000 0.070 0.000 1.099 150 Q CA -0.964 54.909 55.803 0.117 0.000 0.806 150 Q CB 3.234 32.021 28.738 0.081 0.000 1.419 150 Q HN 0.329 nan 8.270 nan 0.000 0.427 151 L N 1.487 122.732 121.223 0.035 0.000 2.453 151 L HA 0.211 4.551 4.340 0.001 0.000 0.272 151 L C 0.362 177.233 176.870 0.001 0.000 1.182 151 L CA -0.302 54.539 54.840 0.001 0.000 0.858 151 L CB 0.371 42.429 42.059 -0.002 0.000 1.120 151 L HN 0.683 nan 8.230 nan 0.000 0.474 152 A N 4.376 127.186 122.820 -0.016 0.000 2.548 152 A HA 0.161 4.481 4.320 0.001 0.000 0.247 152 A C 0.067 177.646 177.584 -0.009 0.000 1.067 152 A CA 0.106 52.136 52.037 -0.013 0.000 0.757 152 A CB 0.139 19.123 19.000 -0.026 0.000 0.996 152 A HN 0.817 nan 8.150 nan 0.000 0.504 153 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 153 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 153 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481