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 1v8p_1_I DATA FIRST_RESID 2 DATA SEQUENCE AVEYLVDASA LYALAAHYDK WIKHREKLAI LHLTIYEAGN ALWKEARLGR DATA SEQUENCE VDWAAASRHL KKVLSSFKVL EDPPLDEVLR VAVERGLTFY DASYAYVAES DATA SEQUENCE SGLVLVTQDR ELLAKTKGAI DVETLLVRLA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.609 177.584 0.042 0.000 1.274 2 A CA 0.000 52.055 52.037 0.030 0.000 0.836 2 A CB 0.000 19.010 19.000 0.016 0.000 0.831 3 V N 2.054 121.993 119.914 0.042 0.000 2.655 3 V HA 0.172 4.292 4.120 -0.000 0.000 0.300 3 V C 0.980 177.086 176.094 0.020 0.000 1.044 3 V CA 1.087 63.422 62.300 0.058 0.000 1.095 3 V CB 0.872 32.731 31.823 0.060 0.000 0.952 3 V HN 1.059 nan 8.190 nan 0.000 0.485 4 E N 2.257 122.477 120.200 0.034 0.000 2.354 4 E HA 0.181 4.531 4.350 -0.000 0.000 0.203 4 E C -0.834 175.567 176.600 -0.330 0.000 0.841 4 E CA 0.184 56.479 56.400 -0.175 0.000 1.046 4 E CB 0.663 30.218 29.700 -0.241 0.000 1.040 4 E HN 0.708 nan 8.360 nan 0.000 0.504 5 Y N 0.721 121.040 120.300 0.032 0.000 2.393 5 Y HA 0.403 4.953 4.550 -0.000 0.000 0.341 5 Y C -0.535 175.394 175.900 0.048 0.000 0.988 5 Y CA -1.270 56.848 58.100 0.030 0.000 1.078 5 Y CB 1.362 39.837 38.460 0.024 0.000 1.203 5 Y HN -0.052 nan 8.280 nan 0.000 0.453 6 L N 4.452 125.779 121.223 0.173 0.000 2.265 6 L HA 0.669 5.009 4.340 -0.000 0.000 0.289 6 L C -1.111 175.815 176.870 0.092 0.000 1.033 6 L CA -0.714 54.208 54.840 0.137 0.000 0.814 6 L CB 0.713 42.850 42.059 0.129 0.000 1.203 6 L HN 0.437 nan 8.230 nan 0.000 0.423 7 V N 4.972 124.909 119.914 0.038 0.000 2.472 7 V HA 0.435 4.555 4.120 -0.000 0.000 0.290 7 V C -0.031 175.915 176.094 -0.245 0.000 1.037 7 V CA -0.705 61.532 62.300 -0.105 0.000 0.908 7 V CB 1.399 33.129 31.823 -0.155 0.000 0.985 7 V HN 0.897 nan 8.190 nan 0.000 0.454 8 D N 4.192 124.314 120.400 -0.463 0.000 2.539 8 D HA 0.483 5.123 4.640 -0.000 0.000 0.276 8 D C 1.074 177.120 176.300 -0.424 0.000 1.206 8 D CA -0.008 53.451 54.000 -0.901 0.000 1.081 8 D CB 1.383 41.369 40.800 -1.357 0.000 1.142 8 D HN 0.435 nan 8.370 nan 0.000 0.595 9 A N -0.147 122.485 122.820 -0.313 0.000 1.898 9 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 9 A C 2.155 179.684 177.584 -0.092 0.000 1.181 9 A CA 2.411 54.374 52.037 -0.124 0.000 0.620 9 A CB -1.267 17.702 19.000 -0.053 0.000 0.819 9 A HN 0.647 nan 8.150 nan 0.000 0.442 10 S N 0.559 116.186 115.700 -0.123 0.000 2.368 10 S HA -0.043 4.427 4.470 -0.000 0.000 0.225 10 S C 2.124 176.706 174.600 -0.030 0.000 1.030 10 S CA 1.458 59.615 58.200 -0.070 0.000 0.999 10 S CB -0.819 62.335 63.200 -0.077 0.000 0.844 10 S HN 0.874 nan 8.310 nan 0.000 0.459 11 A N 2.902 125.666 122.820 -0.093 0.000 1.845 11 A HA 0.067 4.387 4.320 -0.000 0.000 0.215 11 A C 2.278 179.807 177.584 -0.091 0.000 1.195 11 A CA 1.499 53.480 52.037 -0.092 0.000 0.616 11 A CB -1.099 17.816 19.000 -0.142 0.000 0.832 11 A HN 0.479 nan 8.150 nan 0.000 0.443 12 L N -1.452 119.681 121.223 -0.150 0.000 2.051 12 L HA -0.236 4.104 4.340 -0.000 0.000 0.214 12 L C 2.267 179.120 176.870 -0.027 0.000 1.076 12 L CA 2.518 57.243 54.840 -0.192 0.000 0.758 12 L CB -1.441 40.464 42.059 -0.257 0.000 0.890 12 L HN 0.530 nan 8.230 nan 0.000 0.433 13 Y N 0.253 120.499 120.300 -0.091 0.000 2.181 13 Y HA -0.177 4.373 4.550 -0.000 0.000 0.288 13 Y C 2.607 178.507 175.900 0.000 0.000 1.146 13 Y CA 1.911 59.995 58.100 -0.026 0.000 1.164 13 Y CB -0.428 38.019 38.460 -0.022 0.000 0.982 13 Y HN 0.321 nan 8.280 nan 0.000 0.515 14 A N -0.312 122.582 122.820 0.123 0.000 1.873 14 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 14 A C 2.159 179.777 177.584 0.058 0.000 1.186 14 A CA 1.539 53.622 52.037 0.077 0.000 0.616 14 A CB -1.108 17.942 19.000 0.083 0.000 0.823 14 A HN 0.463 nan 8.150 nan 0.000 0.442 15 L N -0.544 120.705 121.223 0.043 0.000 2.450 15 L HA -0.148 4.192 4.340 -0.000 0.000 0.224 15 L C 2.670 179.750 176.870 0.351 0.000 1.149 15 L CA 0.618 55.504 54.840 0.077 0.000 0.816 15 L CB -0.403 41.431 42.059 -0.374 0.000 0.932 15 L HN 0.443 nan 8.230 nan 0.000 0.449 16 A N -0.241 122.705 122.820 0.210 0.000 2.206 16 A HA 0.180 4.500 4.320 -0.000 0.000 0.211 16 A C 2.176 179.936 177.584 0.293 0.000 1.158 16 A CA 1.130 53.354 52.037 0.311 0.000 0.761 16 A CB -0.279 18.764 19.000 0.072 0.000 0.801 16 A HN 0.355 nan 8.150 nan 0.000 0.473 17 A N -1.626 121.234 122.820 0.066 0.000 2.348 17 A HA 0.263 4.583 4.320 -0.000 0.000 0.224 17 A C 0.604 178.035 177.584 -0.254 0.000 1.227 17 A CA 0.006 51.946 52.037 -0.161 0.000 0.885 17 A CB 0.007 18.796 19.000 -0.350 0.000 0.933 17 A HN 0.452 nan 8.150 nan 0.000 0.506 18 H N -1.763 117.518 119.070 0.352 0.000 2.624 18 H HA 0.152 4.708 4.556 -0.000 0.000 0.233 18 H C 0.271 175.822 175.328 0.373 0.000 1.376 18 H CA -0.786 55.457 56.048 0.324 0.000 1.137 18 H CB -0.431 29.514 29.762 0.304 0.000 1.867 18 H HN 0.430 nan 8.280 nan 0.000 0.547 19 Y N 2.643 123.038 120.300 0.157 0.000 2.030 19 Y HA -0.307 4.243 4.550 -0.000 0.000 0.274 19 Y C 1.757 177.290 175.900 -0.610 0.000 1.153 19 Y CA 2.128 60.018 58.100 -0.349 0.000 1.115 19 Y CB 0.097 38.455 38.460 -0.171 0.000 0.969 19 Y HN 0.275 nan 8.280 nan 0.000 0.488 20 D N 0.192 120.496 120.400 -0.159 0.000 2.191 20 D HA -0.271 4.369 4.640 -0.000 0.000 0.190 20 D C 1.898 178.041 176.300 -0.261 0.000 1.007 20 D CA 2.319 56.197 54.000 -0.203 0.000 0.865 20 D CB -0.370 40.411 40.800 -0.031 0.000 0.929 20 D HN 0.504 nan 8.370 nan 0.000 0.447 21 K N -0.010 120.313 120.400 -0.128 0.000 2.283 21 K HA -0.095 4.225 4.320 -0.000 0.000 0.202 21 K C 2.092 178.724 176.600 0.053 0.000 1.048 21 K CA 0.991 57.274 56.287 -0.007 0.000 0.948 21 K CB -0.016 32.548 32.500 0.107 0.000 0.742 21 K HN 0.511 nan 8.250 nan 0.000 0.458 22 W N 0.043 121.303 121.300 -0.066 0.000 2.942 22 W HA 0.131 4.791 4.660 -0.000 0.000 0.260 22 W C 1.065 177.442 176.519 -0.237 0.000 1.101 22 W CA -0.296 57.015 57.345 -0.056 0.000 1.436 22 W CB -0.518 28.908 29.460 -0.056 0.000 0.883 22 W HN -0.161 nan 8.180 nan 0.000 0.646 23 I N 2.582 122.506 120.570 -1.077 0.000 2.381 23 I HA -0.269 3.901 4.170 -0.000 0.000 0.255 23 I C 2.372 178.183 176.117 -0.509 0.000 1.140 23 I CA 1.772 62.505 61.300 -0.945 0.000 1.404 23 I CB -1.518 35.662 38.000 -1.367 0.000 1.075 23 I HN -0.025 nan 8.210 nan 0.000 0.433 24 K N 0.574 120.661 120.400 -0.521 0.000 2.152 24 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 24 K C 1.122 177.363 176.600 -0.599 0.000 1.048 24 K CA 1.434 57.374 56.287 -0.578 0.000 0.933 24 K CB -0.133 31.919 32.500 -0.746 0.000 0.721 24 K HN 0.551 nan 8.250 nan 0.000 0.447 25 H N 0.034 119.062 119.070 -0.069 0.000 2.488 25 H HA 0.085 4.641 4.556 -0.000 0.000 0.294 25 H C 1.247 176.573 175.328 -0.002 0.000 1.088 25 H CA 0.041 56.081 56.048 -0.015 0.000 1.086 25 H CB 0.369 30.136 29.762 0.008 0.000 1.569 25 H HN 0.338 nan 8.280 nan 0.000 0.548 26 R N 1.633 122.131 120.500 -0.003 0.000 2.091 26 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 26 R C 1.289 177.590 176.300 0.002 0.000 1.136 26 R CA 1.643 57.716 56.100 -0.044 0.000 0.959 26 R CB -0.206 30.023 30.300 -0.118 0.000 0.856 26 R HN 0.157 nan 8.270 nan 0.000 0.437 27 E N 1.530 121.745 120.200 0.024 0.000 2.510 27 E HA -0.147 4.203 4.350 -0.000 0.000 0.202 27 E C 0.743 177.395 176.600 0.086 0.000 1.072 27 E CA 0.962 57.391 56.400 0.049 0.000 0.883 27 E CB -0.026 29.695 29.700 0.035 0.000 0.818 27 E HN 0.591 nan 8.360 nan 0.000 0.548 28 K N -0.096 120.379 120.400 0.125 0.000 2.367 28 K HA 0.170 4.490 4.320 -0.000 0.000 0.195 28 K C -0.075 176.670 176.600 0.241 0.000 1.060 28 K CA -0.285 56.113 56.287 0.185 0.000 1.022 28 K CB 0.558 33.208 32.500 0.249 0.000 0.894 28 K HN -0.027 nan 8.250 nan 0.000 0.540 29 L N 1.185 122.521 121.223 0.188 0.000 2.275 29 L HA 0.393 4.733 4.340 -0.000 0.000 0.288 29 L C -0.174 176.874 176.870 0.297 0.000 1.046 29 L CA -0.385 54.599 54.840 0.239 0.000 0.805 29 L CB 1.159 43.287 42.059 0.115 0.000 1.193 29 L HN 0.007 nan 8.230 nan 0.000 0.426 30 A N 4.623 127.626 122.820 0.305 0.000 2.485 30 A HA 0.991 5.311 4.320 -0.000 0.000 0.292 30 A C -0.674 177.010 177.584 0.167 0.000 1.147 30 A CA -0.473 51.705 52.037 0.235 0.000 0.750 30 A CB 1.754 20.839 19.000 0.141 0.000 1.331 30 A HN 0.683 nan 8.150 nan 0.000 0.419 31 I N -2.663 117.958 120.570 0.085 0.000 3.352 31 I HA 0.699 4.869 4.170 -0.000 0.000 0.316 31 I C -1.504 174.633 176.117 0.034 0.000 1.214 31 I CA -1.135 60.181 61.300 0.027 0.000 0.934 31 I CB 1.656 39.579 38.000 -0.129 0.000 1.310 31 I HN 0.522 nan 8.210 nan 0.000 0.475 32 L N 1.142 122.412 121.223 0.079 0.000 2.334 32 L HA 0.476 4.816 4.340 -0.000 0.000 0.270 32 L C 1.250 178.130 176.870 0.016 0.000 1.018 32 L CA -0.939 53.913 54.840 0.020 0.000 0.811 32 L CB 1.215 43.265 42.059 -0.015 0.000 1.271 32 L HN 0.617 nan 8.230 nan 0.000 0.443 33 H N 1.017 120.148 119.070 0.102 0.000 2.426 33 H HA -0.167 4.389 4.556 -0.000 0.000 0.298 33 H C 1.882 177.354 175.328 0.239 0.000 1.107 33 H CA 1.512 57.651 56.048 0.152 0.000 1.298 33 H CB 0.414 30.282 29.762 0.175 0.000 1.377 33 H HN 0.476 nan 8.280 nan 0.000 0.519 34 L N 0.782 122.187 121.223 0.302 0.000 2.083 34 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 34 L C 1.910 178.931 176.870 0.252 0.000 1.083 34 L CA 1.521 56.530 54.840 0.283 0.000 0.752 34 L CB -0.472 41.666 42.059 0.131 0.000 0.899 34 L HN 0.256 nan 8.230 nan 0.000 0.433 35 T N 0.209 114.885 114.554 0.204 0.000 2.803 35 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 35 T C 1.855 176.582 174.700 0.045 0.000 1.052 35 T CA 1.479 63.667 62.100 0.147 0.000 1.136 35 T CB -0.243 68.675 68.868 0.084 0.000 0.864 35 T HN 0.313 nan 8.240 nan 0.000 0.467 36 I N -0.266 120.299 120.570 -0.008 0.000 2.202 36 I HA -0.133 4.037 4.170 -0.000 0.000 0.242 36 I C 2.124 178.132 176.117 -0.182 0.000 1.091 36 I CA 1.453 62.661 61.300 -0.152 0.000 1.368 36 I CB -0.397 37.417 38.000 -0.310 0.000 1.058 36 I HN 0.216 nan 8.210 nan 0.000 0.410 37 Y N 0.938 121.260 120.300 0.036 0.000 2.200 37 Y HA -0.174 4.376 4.550 -0.000 0.000 0.290 37 Y C 2.553 178.445 175.900 -0.012 0.000 1.137 37 Y CA 1.090 59.195 58.100 0.008 0.000 1.163 37 Y CB -0.501 37.954 38.460 -0.008 0.000 0.988 37 Y HN 0.135 nan 8.280 nan 0.000 0.518 38 E N 0.260 120.534 120.200 0.122 0.000 2.058 38 E HA -0.243 4.106 4.350 -0.000 0.000 0.194 38 E C 2.462 179.078 176.600 0.026 0.000 0.997 38 E CA 1.037 57.450 56.400 0.023 0.000 0.801 38 E CB -0.326 29.377 29.700 0.005 0.000 0.746 38 E HN 0.468 nan 8.360 nan 0.000 0.450 39 A N 1.169 124.024 122.820 0.058 0.000 1.865 39 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 39 A C 2.473 180.168 177.584 0.186 0.000 1.191 39 A CA 1.959 54.082 52.037 0.143 0.000 0.623 39 A CB -1.347 17.743 19.000 0.151 0.000 0.826 39 A HN 0.386 nan 8.150 nan 0.000 0.444 40 G N -0.469 108.405 108.800 0.124 0.000 2.422 40 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 40 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 40 G C 1.545 176.560 174.900 0.193 0.000 1.146 40 G CA 1.074 46.261 45.100 0.146 0.000 0.769 40 G HN 0.590 nan 8.290 nan 0.000 0.547 41 N N 1.163 119.956 118.700 0.156 0.000 2.188 41 N HA -0.065 4.675 4.740 -0.000 0.000 0.184 41 N C 2.545 178.205 175.510 0.250 0.000 1.018 41 N CA 1.158 54.343 53.050 0.225 0.000 0.858 41 N CB -0.148 38.413 38.487 0.123 0.000 0.989 41 N HN 0.241 nan 8.380 nan 0.000 0.426 42 A N 1.773 124.646 122.820 0.087 0.000 1.877 42 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 42 A C 2.380 180.003 177.584 0.064 0.000 1.186 42 A CA 0.824 52.831 52.037 -0.050 0.000 0.620 42 A CB -0.802 17.957 19.000 -0.401 0.000 0.822 42 A HN 0.374 nan 8.150 nan 0.000 0.443 43 L N -1.975 119.379 121.223 0.218 0.000 2.056 43 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 43 L C 2.448 179.412 176.870 0.157 0.000 1.078 43 L CA 1.743 56.738 54.840 0.258 0.000 0.749 43 L CB -0.344 41.895 42.059 0.300 0.000 0.901 43 L HN 0.785 nan 8.230 nan 0.000 0.433 44 W N 1.368 122.681 121.300 0.022 0.000 2.350 44 W HA -0.255 4.405 4.660 -0.000 0.000 0.289 44 W C 2.294 178.771 176.519 -0.071 0.000 1.215 44 W CA 1.692 59.005 57.345 -0.052 0.000 1.236 44 W CB -0.063 29.370 29.460 -0.045 0.000 1.130 44 W HN -0.044 nan 8.180 nan 0.000 0.541 45 K N 0.096 120.337 120.400 -0.265 0.000 1.984 45 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 45 K C 1.948 178.331 176.600 -0.362 0.000 1.046 45 K CA 1.962 57.965 56.287 -0.473 0.000 0.934 45 K CB -0.517 31.866 32.500 -0.196 0.000 0.717 45 K HN 0.173 nan 8.250 nan 0.000 0.438 46 E N 0.617 120.720 120.200 -0.161 0.000 2.114 46 E HA -0.259 4.091 4.350 -0.000 0.000 0.199 46 E C 2.049 178.566 176.600 -0.138 0.000 1.008 46 E CA 1.307 57.655 56.400 -0.086 0.000 0.810 46 E CB -0.203 29.521 29.700 0.040 0.000 0.739 46 E HN 0.355 nan 8.360 nan 0.000 0.456 47 A N 1.397 124.095 122.820 -0.204 0.000 1.908 47 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 47 A C 2.095 179.439 177.584 -0.400 0.000 1.181 47 A CA 1.205 53.044 52.037 -0.330 0.000 0.627 47 A CB -0.323 18.350 19.000 -0.544 0.000 0.818 47 A HN 0.025 nan 8.150 nan 0.000 0.445 48 R N -0.409 119.773 120.500 -0.530 0.000 2.092 48 R HA 0.024 4.364 4.340 -0.000 0.000 0.231 48 R C 1.360 177.487 176.300 -0.287 0.000 1.119 48 R CA 0.947 56.755 56.100 -0.488 0.000 0.970 48 R CB -0.669 29.191 30.300 -0.733 0.000 0.864 48 R HN 0.578 nan 8.270 nan 0.000 0.440 49 L N -0.013 121.065 121.223 -0.241 0.000 2.715 49 L HA 0.166 4.506 4.340 -0.000 0.000 0.238 49 L C 1.086 177.903 176.870 -0.088 0.000 1.212 49 L CA 0.456 55.210 54.840 -0.144 0.000 1.017 49 L CB -0.032 41.953 42.059 -0.122 0.000 1.269 49 L HN 0.397 nan 8.230 nan 0.000 0.452 50 G N 0.493 109.242 108.800 -0.084 0.000 2.254 50 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.225 50 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.225 50 G C 0.595 175.513 174.900 0.029 0.000 1.003 50 G CA -0.075 45.011 45.100 -0.024 0.000 0.622 50 G HN 0.434 nan 8.290 nan 0.000 0.507 51 R N 1.160 121.680 120.500 0.034 0.000 2.526 51 R HA 0.237 4.577 4.340 -0.000 0.000 0.319 51 R C 1.665 178.094 176.300 0.215 0.000 0.888 51 R CA 0.762 56.922 56.100 0.101 0.000 1.127 51 R CB 0.349 30.715 30.300 0.111 0.000 0.888 51 R HN 0.308 nan 8.270 nan 0.000 0.410 52 V N 3.008 123.020 119.914 0.164 0.000 2.788 52 V HA -0.114 4.006 4.120 -0.000 0.000 0.251 52 V C 1.115 177.273 176.094 0.107 0.000 1.068 52 V CA 1.634 64.040 62.300 0.177 0.000 1.090 52 V CB -0.522 31.349 31.823 0.081 0.000 0.710 52 V HN 0.892 nan 8.190 nan 0.000 0.467 53 D N 0.321 120.763 120.400 0.071 0.000 3.072 53 D HA -0.062 4.578 4.640 -0.000 0.000 0.250 53 D C 1.373 177.684 176.300 0.019 0.000 1.304 53 D CA -0.469 53.513 54.000 -0.030 0.000 0.861 53 D CB -0.431 40.354 40.800 -0.025 0.000 1.062 53 D HN 0.707 nan 8.370 nan 0.000 0.481 54 W N 0.402 121.711 121.300 0.015 0.000 2.407 54 W HA 0.064 4.724 4.660 -0.000 0.000 0.305 54 W C 1.557 178.099 176.519 0.038 0.000 1.196 54 W CA 0.758 58.121 57.345 0.031 0.000 1.311 54 W CB -1.279 28.203 29.460 0.038 0.000 1.135 54 W HN 0.135 nan 8.180 nan 0.000 0.514 55 A N 2.256 124.724 122.820 -0.586 0.000 1.884 55 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 55 A C 2.409 179.897 177.584 -0.161 0.000 1.197 55 A CA 3.528 55.272 52.037 -0.489 0.000 0.637 55 A CB -1.360 17.166 19.000 -0.789 0.000 0.827 55 A HN 0.394 nan 8.150 nan 0.000 0.450 56 A N -0.422 122.299 122.820 -0.164 0.000 1.877 56 A HA 0.131 4.451 4.320 -0.000 0.000 0.216 56 A C 2.567 180.154 177.584 0.006 0.000 1.186 56 A CA 2.454 54.447 52.037 -0.074 0.000 0.620 56 A CB -1.201 17.749 19.000 -0.084 0.000 0.822 56 A HN 1.215 nan 8.150 nan 0.000 0.443 57 A N 0.505 123.349 122.820 0.040 0.000 1.865 57 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 57 A C 2.557 180.212 177.584 0.119 0.000 1.191 57 A CA 2.962 55.055 52.037 0.093 0.000 0.623 57 A CB -1.330 17.744 19.000 0.123 0.000 0.826 57 A HN 1.212 nan 8.150 nan 0.000 0.444 58 S N 0.202 115.989 115.700 0.145 0.000 2.380 58 S HA -0.299 4.171 4.470 -0.000 0.000 0.229 58 S C 1.988 176.637 174.600 0.082 0.000 1.043 58 S CA 1.699 59.984 58.200 0.142 0.000 1.038 58 S CB -0.597 62.722 63.200 0.198 0.000 0.872 58 S HN 0.657 nan 8.310 nan 0.000 0.456 59 R N -0.036 120.501 120.500 0.061 0.000 2.073 59 R HA -0.023 4.317 4.340 -0.000 0.000 0.229 59 R C 2.516 178.832 176.300 0.027 0.000 1.120 59 R CA 1.424 57.544 56.100 0.033 0.000 0.967 59 R CB -0.700 29.609 30.300 0.015 0.000 0.862 59 R HN 0.659 nan 8.270 nan 0.000 0.436 60 H N 1.385 120.434 119.070 -0.034 0.000 2.319 60 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 60 H C 1.954 177.266 175.328 -0.027 0.000 1.092 60 H CA 1.607 57.620 56.048 -0.060 0.000 1.302 60 H CB -0.304 29.413 29.762 -0.076 0.000 1.373 60 H HN 0.060 nan 8.280 nan 0.000 0.497 61 L N 0.303 121.455 121.223 -0.118 0.000 2.012 61 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 61 L C 2.556 179.380 176.870 -0.077 0.000 1.073 61 L CA 2.073 56.839 54.840 -0.123 0.000 0.748 61 L CB -0.462 41.591 42.059 -0.010 0.000 0.891 61 L HN 0.381 nan 8.230 nan 0.000 0.431 62 K N 0.198 120.578 120.400 -0.033 0.000 2.103 62 K HA -0.279 4.041 4.320 -0.000 0.000 0.207 62 K C 2.223 178.820 176.600 -0.005 0.000 1.048 62 K CA 1.754 58.037 56.287 -0.007 0.000 0.930 62 K CB -0.058 32.447 32.500 0.008 0.000 0.716 62 K HN 0.242 nan 8.250 nan 0.000 0.444 63 K N 0.423 120.793 120.400 -0.051 0.000 2.062 63 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 63 K C 1.878 178.504 176.600 0.043 0.000 1.051 63 K CA 1.143 57.408 56.287 -0.036 0.000 0.941 63 K CB 0.092 32.523 32.500 -0.115 0.000 0.719 63 K HN 0.013 nan 8.250 nan 0.000 0.440 64 V N 2.049 121.966 119.914 0.005 0.000 2.343 64 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 64 V C 2.385 178.775 176.094 0.494 0.000 1.051 64 V CA 1.527 64.016 62.300 0.316 0.000 1.036 64 V CB -0.369 31.603 31.823 0.247 0.000 0.654 64 V HN 0.311 nan 8.190 nan 0.000 0.451 65 L N 0.907 122.273 121.223 0.238 0.000 2.079 65 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 65 L C 2.663 179.702 176.870 0.281 0.000 1.081 65 L CA 1.853 56.804 54.840 0.185 0.000 0.752 65 L CB -0.628 41.450 42.059 0.032 0.000 0.896 65 L HN 0.569 nan 8.230 nan 0.000 0.433 66 S N -1.975 113.854 115.700 0.215 0.000 2.447 66 S HA -0.117 4.353 4.470 -0.000 0.000 0.233 66 S C 1.963 176.688 174.600 0.209 0.000 1.006 66 S CA 1.124 59.426 58.200 0.171 0.000 0.957 66 S CB -0.255 63.010 63.200 0.108 0.000 0.773 66 S HN 0.331 nan 8.310 nan 0.000 0.507 67 S N 1.064 116.942 115.700 0.298 0.000 2.428 67 S HA 0.241 4.711 4.470 -0.000 0.000 0.230 67 S C 0.114 174.764 174.600 0.083 0.000 1.014 67 S CA 0.426 58.728 58.200 0.171 0.000 0.957 67 S CB -0.309 62.999 63.200 0.179 0.000 0.784 67 S HN 0.564 nan 8.310 nan 0.000 0.499 68 F N 1.842 121.873 119.950 0.135 0.000 2.399 68 F HA 0.481 5.008 4.527 -0.000 0.000 0.328 68 F C 0.720 176.551 175.800 0.052 0.000 1.084 68 F CA -1.442 56.612 58.000 0.089 0.000 1.053 68 F CB 0.586 39.614 39.000 0.047 0.000 1.209 68 F HN -0.286 nan 8.300 nan 0.000 0.502 69 K N 0.290 120.832 120.400 0.236 0.000 2.118 69 K HA 0.597 4.917 4.320 -0.000 0.000 0.240 69 K C -1.142 175.513 176.600 0.090 0.000 1.035 69 K CA -0.597 55.768 56.287 0.130 0.000 0.899 69 K CB 0.844 33.403 32.500 0.099 0.000 1.085 69 K HN 0.326 nan 8.250 nan 0.000 0.498 70 V N 2.715 122.635 119.914 0.011 0.000 2.443 70 V HA 0.256 4.376 4.120 -0.000 0.000 0.293 70 V C -0.244 175.799 176.094 -0.086 0.000 1.021 70 V CA -0.844 61.391 62.300 -0.108 0.000 0.848 70 V CB 1.102 32.750 31.823 -0.291 0.000 0.998 70 V HN 0.537 nan 8.190 nan 0.000 0.424 71 L N 3.012 124.204 121.223 -0.053 0.000 2.418 71 L HA 0.435 4.775 4.340 -0.000 0.000 0.265 71 L C 0.797 177.686 176.870 0.032 0.000 1.143 71 L CA -0.441 54.402 54.840 0.005 0.000 0.809 71 L CB 0.794 42.870 42.059 0.029 0.000 1.124 71 L HN 0.634 nan 8.230 nan 0.000 0.456 72 E N 0.852 121.102 120.200 0.083 0.000 2.418 72 E HA -0.007 4.343 4.350 -0.000 0.000 0.261 72 E C -0.836 175.852 176.600 0.147 0.000 1.070 72 E CA -0.403 56.083 56.400 0.142 0.000 0.931 72 E CB 0.534 30.299 29.700 0.108 0.000 0.954 72 E HN 0.381 nan 8.360 nan 0.000 0.439 73 D N 3.080 123.591 120.400 0.184 0.000 2.414 73 D HA 0.103 4.743 4.640 -0.000 0.000 0.242 73 D C -1.979 174.390 176.300 0.116 0.000 1.129 73 D CA -0.904 53.185 54.000 0.148 0.000 0.885 73 D CB 0.332 41.213 40.800 0.135 0.000 1.198 73 D HN 0.179 nan 8.370 nan 0.000 0.437 74 P HA 0.319 nan 4.420 nan 0.000 0.277 74 P C -2.631 174.701 177.300 0.055 0.000 1.271 74 P CA -1.353 61.830 63.100 0.139 0.000 0.795 74 P CB -0.365 31.458 31.700 0.204 0.000 1.101 75 P HA 0.182 nan 4.420 nan 0.000 0.282 75 P C 0.850 178.105 177.300 -0.074 0.000 1.274 75 P CA -0.254 62.825 63.100 -0.035 0.000 0.770 75 P CB 0.398 32.066 31.700 -0.053 0.000 0.867 76 L N 2.611 123.853 121.223 0.033 0.000 2.137 76 L HA -0.284 4.056 4.340 -0.000 0.000 0.213 76 L C 1.751 178.661 176.870 0.065 0.000 1.085 76 L CA 1.942 56.881 54.840 0.166 0.000 0.760 76 L CB -0.396 41.733 42.059 0.116 0.000 0.893 76 L HN 0.308 nan 8.230 nan 0.000 0.434 77 D N -0.061 120.323 120.400 -0.027 0.000 2.177 77 D HA -0.268 4.372 4.640 -0.000 0.000 0.189 77 D C 2.024 178.244 176.300 -0.133 0.000 1.002 77 D CA 2.062 56.025 54.000 -0.062 0.000 0.845 77 D CB -0.023 40.739 40.800 -0.064 0.000 0.960 77 D HN 0.468 nan 8.370 nan 0.000 0.447 78 E N -0.073 119.955 120.200 -0.287 0.000 2.028 78 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 78 E C 2.575 178.852 176.600 -0.538 0.000 0.984 78 E CA 0.495 56.595 56.400 -0.499 0.000 0.800 78 E CB -0.656 28.419 29.700 -1.040 0.000 0.758 78 E HN 0.224 nan 8.360 nan 0.000 0.448 79 V N 2.755 122.283 119.914 -0.644 0.000 2.317 79 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 79 V C 2.574 178.439 176.094 -0.382 0.000 1.065 79 V CA 1.662 63.625 62.300 -0.561 0.000 1.049 79 V CB -0.653 30.688 31.823 -0.804 0.000 0.651 79 V HN 0.255 nan 8.190 nan 0.000 0.450 80 L N -0.391 120.758 121.223 -0.124 0.000 1.989 80 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 80 L C 2.816 179.677 176.870 -0.014 0.000 1.071 80 L CA 2.120 57.009 54.840 0.082 0.000 0.749 80 L CB -0.437 41.717 42.059 0.159 0.000 0.890 80 L HN 0.282 nan 8.230 nan 0.000 0.431 81 R N -0.660 119.808 120.500 -0.053 0.000 2.112 81 R HA -0.207 4.132 4.340 -0.000 0.000 0.242 81 R C 2.125 178.404 176.300 -0.035 0.000 1.137 81 R CA 2.299 58.375 56.100 -0.041 0.000 0.944 81 R CB -0.416 29.852 30.300 -0.053 0.000 0.857 81 R HN 0.314 nan 8.270 nan 0.000 0.435 82 V N 0.871 120.751 119.914 -0.057 0.000 2.324 82 V HA -0.304 3.816 4.120 -0.000 0.000 0.250 82 V C 2.498 178.577 176.094 -0.024 0.000 1.060 82 V CA 2.005 64.290 62.300 -0.024 0.000 1.042 82 V CB -0.892 30.925 31.823 -0.009 0.000 0.650 82 V HN 0.541 nan 8.190 nan 0.000 0.450 83 A N -0.202 122.590 122.820 -0.047 0.000 1.865 83 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 83 A C 2.412 179.999 177.584 0.005 0.000 1.191 83 A CA 2.341 54.366 52.037 -0.019 0.000 0.623 83 A CB -0.795 18.205 19.000 -0.001 0.000 0.826 83 A HN 0.333 nan 8.150 nan 0.000 0.444 84 V N 0.059 119.977 119.914 0.007 0.000 2.237 84 V HA -0.298 3.822 4.120 -0.000 0.000 0.245 84 V C 2.431 178.529 176.094 0.007 0.000 1.046 84 V CA 2.440 64.745 62.300 0.008 0.000 1.007 84 V CB -1.017 30.809 31.823 0.006 0.000 0.638 84 V HN 0.669 nan 8.190 nan 0.000 0.445 85 E N -0.222 119.980 120.200 0.005 0.000 2.160 85 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 85 E C 2.258 178.864 176.600 0.010 0.000 0.991 85 E CA 1.119 57.523 56.400 0.007 0.000 0.810 85 E CB -0.119 29.586 29.700 0.008 0.000 0.742 85 E HN 0.551 nan 8.360 nan 0.000 0.466 86 R N -0.785 119.721 120.500 0.011 0.000 2.334 86 R HA 0.151 4.491 4.340 -0.000 0.000 0.212 86 R C 0.719 177.029 176.300 0.016 0.000 0.897 86 R CA 0.491 56.600 56.100 0.015 0.000 1.056 86 R CB 0.915 31.226 30.300 0.018 0.000 1.046 86 R HN 0.151 nan 8.270 nan 0.000 0.513 87 G N 2.154 110.963 108.800 0.016 0.000 2.289 87 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.280 87 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.280 87 G C -0.270 174.646 174.900 0.026 0.000 1.089 87 G CA -0.046 45.065 45.100 0.019 0.000 0.939 87 G HN 0.122 nan 8.290 nan 0.000 0.499 88 L N -0.055 121.184 121.223 0.027 0.000 2.323 88 L HA 0.756 5.096 4.340 -0.000 0.000 0.265 88 L C 1.219 178.115 176.870 0.044 0.000 1.012 88 L CA -0.730 54.133 54.840 0.038 0.000 0.820 88 L CB 1.990 44.069 42.059 0.034 0.000 1.334 88 L HN 0.384 nan 8.230 nan 0.000 0.427 89 T N -2.590 112.007 114.554 0.070 0.000 2.813 89 T HA 0.079 4.429 4.350 -0.000 0.000 0.297 89 T C 0.838 175.575 174.700 0.061 0.000 1.036 89 T CA -0.083 62.066 62.100 0.081 0.000 1.044 89 T CB 0.541 69.500 68.868 0.152 0.000 0.993 89 T HN 0.465 nan 8.240 nan 0.000 0.535 90 F N 0.984 120.833 119.950 -0.168 0.000 2.216 90 F HA -0.026 4.501 4.527 -0.000 0.000 0.300 90 F C 1.653 177.355 175.800 -0.163 0.000 1.085 90 F CA 1.114 58.985 58.000 -0.216 0.000 1.326 90 F CB -0.477 38.309 39.000 -0.357 0.000 1.027 90 F HN 0.651 nan 8.300 nan 0.000 0.497 91 Y N 0.910 121.323 120.300 0.189 0.000 2.070 91 Y HA -0.248 4.302 4.550 -0.000 0.000 0.279 91 Y C 2.536 178.468 175.900 0.054 0.000 1.134 91 Y CA 1.560 59.727 58.100 0.111 0.000 1.113 91 Y CB -1.348 37.205 38.460 0.156 0.000 0.981 91 Y HN 0.016 nan 8.280 nan 0.000 0.487 92 D N -0.193 120.380 120.400 0.288 0.000 2.116 92 D HA -0.217 4.423 4.640 -0.000 0.000 0.193 92 D C 2.234 178.620 176.300 0.143 0.000 0.998 92 D CA 1.697 55.850 54.000 0.255 0.000 0.836 92 D CB -0.710 40.189 40.800 0.164 0.000 0.951 92 D HN 0.343 nan 8.370 nan 0.000 0.449 93 A N 0.481 123.301 122.820 -0.000 0.000 2.070 93 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 93 A C 2.410 179.901 177.584 -0.156 0.000 1.159 93 A CA 1.498 53.483 52.037 -0.086 0.000 0.656 93 A CB -0.351 18.542 19.000 -0.177 0.000 0.800 93 A HN 0.137 nan 8.150 nan 0.000 0.453 94 S N -1.349 114.194 115.700 -0.262 0.000 2.368 94 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 94 S C 1.733 176.216 174.600 -0.194 0.000 1.029 94 S CA 1.421 59.431 58.200 -0.318 0.000 0.988 94 S CB -0.521 62.438 63.200 -0.403 0.000 0.838 94 S HN 0.736 nan 8.310 nan 0.000 0.462 95 Y N 1.673 121.983 120.300 0.017 0.000 2.133 95 Y HA -0.114 4.436 4.550 -0.000 0.000 0.287 95 Y C 2.795 178.702 175.900 0.012 0.000 1.134 95 Y CA 0.832 58.945 58.100 0.021 0.000 1.133 95 Y CB -0.712 37.760 38.460 0.020 0.000 0.987 95 Y HN 0.256 nan 8.280 nan 0.000 0.502 96 A N -0.396 122.529 122.820 0.174 0.000 1.917 96 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 96 A C 2.054 179.674 177.584 0.060 0.000 1.182 96 A CA 2.055 54.149 52.037 0.095 0.000 0.633 96 A CB -1.410 17.637 19.000 0.078 0.000 0.819 96 A HN 0.653 nan 8.150 nan 0.000 0.448 97 Y N 0.457 120.733 120.300 -0.039 0.000 2.200 97 Y HA -0.134 4.416 4.550 -0.000 0.000 0.290 97 Y C 2.311 178.190 175.900 -0.034 0.000 1.137 97 Y CA 1.819 59.886 58.100 -0.054 0.000 1.163 97 Y CB -0.314 38.085 38.460 -0.102 0.000 0.988 97 Y HN 0.065 nan 8.280 nan 0.000 0.518 98 V N 0.522 120.363 119.914 -0.122 0.000 2.270 98 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 98 V C 2.717 178.718 176.094 -0.154 0.000 1.043 98 V CA 1.615 63.812 62.300 -0.172 0.000 1.014 98 V CB -1.679 30.137 31.823 -0.012 0.000 0.645 98 V HN 0.538 nan 8.190 nan 0.000 0.447 99 A N 0.147 122.935 122.820 -0.054 0.000 1.859 99 A HA -0.332 3.988 4.320 -0.000 0.000 0.218 99 A C 2.135 179.659 177.584 -0.100 0.000 1.209 99 A CA 2.480 54.492 52.037 -0.040 0.000 0.639 99 A CB -0.764 18.241 19.000 0.008 0.000 0.835 99 A HN 0.644 nan 8.150 nan 0.000 0.450 100 E N -0.322 119.807 120.200 -0.119 0.000 2.021 100 E HA -0.215 4.135 4.350 -0.000 0.000 0.200 100 E C 2.402 178.890 176.600 -0.187 0.000 1.015 100 E CA 1.824 58.145 56.400 -0.132 0.000 0.824 100 E CB -0.387 29.249 29.700 -0.108 0.000 0.762 100 E HN 0.767 nan 8.360 nan 0.000 0.454 101 S N 0.433 115.930 115.700 -0.339 0.000 2.440 101 S HA -0.118 4.352 4.470 -0.000 0.000 0.238 101 S C 1.890 176.362 174.600 -0.215 0.000 1.010 101 S CA 1.539 59.532 58.200 -0.346 0.000 0.972 101 S CB -0.106 62.675 63.200 -0.698 0.000 0.774 101 S HN 0.046 nan 8.310 nan 0.000 0.501 102 S N 0.237 115.824 115.700 -0.187 0.000 2.535 102 S HA 0.460 4.930 4.470 -0.000 0.000 0.214 102 S C 1.153 175.701 174.600 -0.087 0.000 0.980 102 S CA 0.216 58.350 58.200 -0.111 0.000 0.907 102 S CB 0.098 63.246 63.200 -0.086 0.000 0.790 102 S HN 1.197 nan 8.310 nan 0.000 0.510 103 G N 1.880 110.621 108.800 -0.097 0.000 2.324 103 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.292 103 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.292 103 G C -0.342 174.503 174.900 -0.091 0.000 1.079 103 G CA 0.100 45.150 45.100 -0.084 0.000 1.026 103 G HN 0.429 nan 8.290 nan 0.000 0.506 104 L N -1.316 119.851 121.223 -0.093 0.000 2.309 104 L HA 0.724 5.064 4.340 -0.000 0.000 0.261 104 L C 0.476 177.278 176.870 -0.113 0.000 1.021 104 L CA -1.586 53.184 54.840 -0.116 0.000 0.823 104 L CB 2.098 44.111 42.059 -0.078 0.000 1.366 104 L HN -0.074 nan 8.230 nan 0.000 0.423 105 V N 2.447 122.253 119.914 -0.180 0.000 2.406 105 V HA 0.220 4.340 4.120 -0.000 0.000 0.272 105 V C 0.169 176.274 176.094 0.019 0.000 1.043 105 V CA -0.295 61.943 62.300 -0.104 0.000 0.915 105 V CB 1.396 33.114 31.823 -0.175 0.000 0.988 105 V HN 0.450 nan 8.190 nan 0.000 0.466 106 L N 6.511 127.755 121.223 0.035 0.000 2.380 106 L HA 0.443 4.783 4.340 -0.000 0.000 0.273 106 L C -0.580 176.326 176.870 0.060 0.000 1.138 106 L CA -0.094 54.777 54.840 0.053 0.000 0.832 106 L CB 1.358 43.440 42.059 0.039 0.000 1.124 106 L HN 0.413 nan 8.230 nan 0.000 0.454 107 V N 4.557 124.493 119.914 0.038 0.000 2.350 107 V HA 0.451 4.571 4.120 -0.000 0.000 0.285 107 V C 0.092 176.138 176.094 -0.080 0.000 1.014 107 V CA -0.313 61.990 62.300 0.004 0.000 0.831 107 V CB 1.379 33.202 31.823 -0.000 0.000 1.000 107 V HN 0.886 nan 8.190 nan 0.000 0.433 108 T N 3.069 117.581 114.554 -0.069 0.000 2.864 108 T HA 0.440 4.790 4.350 -0.000 0.000 0.299 108 T C -0.174 174.490 174.700 -0.059 0.000 1.166 108 T CA -0.344 61.696 62.100 -0.101 0.000 1.007 108 T CB 2.321 71.125 68.868 -0.107 0.000 1.219 108 T HN 0.511 nan 8.240 nan 0.000 0.506 109 Q N 1.053 120.817 119.800 -0.059 0.000 2.198 109 Q HA 0.301 4.641 4.340 -0.000 0.000 0.209 109 Q C -0.419 175.567 176.000 -0.022 0.000 0.848 109 Q CA -0.066 55.720 55.803 -0.029 0.000 0.974 109 Q CB 0.364 29.091 28.738 -0.019 0.000 1.115 109 Q HN 0.583 nan 8.270 nan 0.000 0.494 110 D N -0.055 120.328 120.400 -0.029 0.000 2.428 110 D HA 0.101 4.741 4.640 -0.000 0.000 0.221 110 D C 0.459 176.757 176.300 -0.003 0.000 1.123 110 D CA -0.135 53.856 54.000 -0.014 0.000 0.869 110 D CB 0.789 41.580 40.800 -0.014 0.000 1.032 110 D HN -0.008 nan 8.370 nan 0.000 0.506 111 R N 2.460 122.961 120.500 0.002 0.000 2.134 111 R HA -0.217 4.123 4.340 -0.000 0.000 0.248 111 R C 1.663 177.969 176.300 0.010 0.000 1.143 111 R CA 1.408 57.512 56.100 0.006 0.000 0.957 111 R CB -0.394 29.911 30.300 0.008 0.000 0.867 111 R HN 0.479 nan 8.270 nan 0.000 0.441 112 E N 0.275 120.483 120.200 0.013 0.000 2.012 112 E HA -0.118 4.232 4.350 -0.000 0.000 0.197 112 E C 1.907 178.520 176.600 0.021 0.000 1.007 112 E CA 1.360 57.772 56.400 0.019 0.000 0.816 112 E CB -0.411 29.303 29.700 0.024 0.000 0.762 112 E HN 0.270 nan 8.360 nan 0.000 0.451 113 L N 0.028 121.265 121.223 0.023 0.000 2.079 113 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 113 L C 2.478 179.359 176.870 0.018 0.000 1.081 113 L CA 0.831 55.687 54.840 0.027 0.000 0.752 113 L CB -0.301 41.773 42.059 0.025 0.000 0.896 113 L HN 0.279 nan 8.230 nan 0.000 0.433 114 L N -0.633 120.595 121.223 0.010 0.000 1.971 114 L HA -0.270 4.070 4.340 -0.000 0.000 0.215 114 L C 2.734 179.611 176.870 0.012 0.000 1.072 114 L CA 1.667 56.512 54.840 0.008 0.000 0.758 114 L CB -0.634 41.429 42.059 0.006 0.000 0.889 114 L HN 0.265 nan 8.230 nan 0.000 0.433 115 A N -0.795 122.032 122.820 0.012 0.000 2.015 115 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 115 A C 2.015 179.607 177.584 0.014 0.000 1.163 115 A CA 1.269 53.313 52.037 0.012 0.000 0.646 115 A CB -0.212 18.795 19.000 0.012 0.000 0.806 115 A HN 0.366 nan 8.150 nan 0.000 0.448 116 K N -0.216 120.194 120.400 0.018 0.000 2.372 116 K HA 0.122 4.442 4.320 -0.000 0.000 0.200 116 K C -0.724 175.889 176.600 0.022 0.000 1.022 116 K CA 0.174 56.473 56.287 0.020 0.000 1.125 116 K CB 0.530 33.044 32.500 0.023 0.000 0.855 116 K HN 0.265 nan 8.250 nan 0.000 0.524 117 T N 1.909 116.474 114.554 0.020 0.000 2.840 117 T HA 0.212 4.562 4.350 -0.000 0.000 0.287 117 T C -0.651 174.055 174.700 0.010 0.000 0.991 117 T CA -0.848 61.263 62.100 0.019 0.000 0.964 117 T CB 1.472 70.356 68.868 0.027 0.000 0.954 117 T HN -0.005 nan 8.240 nan 0.000 0.438 118 K N 1.946 122.348 120.400 0.003 0.000 2.430 118 K HA 0.329 4.649 4.320 -0.000 0.000 0.280 118 K C 1.322 177.917 176.600 -0.008 0.000 1.063 118 K CA 0.497 56.782 56.287 -0.004 0.000 1.071 118 K CB 0.017 32.511 32.500 -0.010 0.000 0.899 118 K HN 1.000 nan 8.250 nan 0.000 0.473 119 G N 1.596 110.392 108.800 -0.005 0.000 2.159 119 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.256 119 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.256 119 G C 0.294 175.197 174.900 0.004 0.000 0.977 119 G CA 0.067 45.163 45.100 -0.007 0.000 0.652 119 G HN 0.875 nan 8.290 nan 0.000 0.531 120 A N -0.015 122.811 122.820 0.011 0.000 2.445 120 A HA 0.735 5.055 4.320 -0.000 0.000 0.242 120 A C 0.616 178.216 177.584 0.027 0.000 1.075 120 A CA 0.600 52.650 52.037 0.021 0.000 0.777 120 A CB 0.197 19.206 19.000 0.016 0.000 1.013 120 A HN 1.768 nan 8.150 nan 0.000 0.493 121 I N -1.342 119.251 120.570 0.039 0.000 3.074 121 I HA 0.707 4.877 4.170 -0.000 0.000 0.310 121 I C -0.804 175.324 176.117 0.019 0.000 1.153 121 I CA -1.212 60.110 61.300 0.036 0.000 0.993 121 I CB 2.347 40.385 38.000 0.064 0.000 1.237 121 I HN 0.686 nan 8.210 nan 0.000 0.443 122 D N 2.316 122.721 120.400 0.008 0.000 2.466 122 D HA 0.337 4.977 4.640 -0.000 0.000 0.262 122 D C 0.873 177.163 176.300 -0.015 0.000 1.177 122 D CA -0.646 53.351 54.000 -0.005 0.000 1.035 122 D CB 1.188 41.988 40.800 -0.001 0.000 1.105 122 D HN 0.282 nan 8.370 nan 0.000 0.551 123 V N -0.247 119.656 119.914 -0.018 0.000 2.261 123 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 123 V C 2.425 178.509 176.094 -0.016 0.000 1.047 123 V CA 2.272 64.557 62.300 -0.024 0.000 1.015 123 V CB -0.986 30.840 31.823 0.005 0.000 0.642 123 V HN 0.734 nan 8.190 nan 0.000 0.446 124 E N 0.126 120.326 120.200 -0.000 0.000 2.070 124 E HA -0.267 4.083 4.350 -0.000 0.000 0.197 124 E C 2.179 178.767 176.600 -0.021 0.000 1.004 124 E CA 2.135 58.530 56.400 -0.009 0.000 0.805 124 E CB -0.164 29.536 29.700 -0.000 0.000 0.744 124 E HN 0.658 nan 8.360 nan 0.000 0.451 125 T N 1.412 115.957 114.554 -0.015 0.000 2.833 125 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 125 T C 1.770 176.453 174.700 -0.029 0.000 1.054 125 T CA 1.088 63.181 62.100 -0.012 0.000 1.135 125 T CB -0.187 68.684 68.868 0.005 0.000 0.869 125 T HN 0.162 nan 8.240 nan 0.000 0.466 126 L N 0.523 121.710 121.223 -0.059 0.000 2.109 126 L HA 0.179 4.519 4.340 -0.000 0.000 0.207 126 L C 2.031 178.810 176.870 -0.152 0.000 1.086 126 L CA 1.387 56.139 54.840 -0.146 0.000 0.760 126 L CB -0.483 41.450 42.059 -0.211 0.000 0.910 126 L HN 0.204 nan 8.230 nan 0.000 0.437 127 L N -0.766 120.406 121.223 -0.084 0.000 2.027 127 L HA -0.132 4.208 4.340 -0.000 0.000 0.206 127 L C 2.608 179.443 176.870 -0.058 0.000 1.074 127 L CA 1.356 56.165 54.840 -0.052 0.000 0.745 127 L CB -0.807 41.234 42.059 -0.030 0.000 0.898 127 L HN 0.380 nan 8.230 nan 0.000 0.433 128 V N -2.334 117.549 119.914 -0.050 0.000 2.759 128 V HA -0.191 3.929 4.120 -0.000 0.000 0.256 128 V C 2.389 178.455 176.094 -0.047 0.000 1.080 128 V CA 1.260 63.536 62.300 -0.040 0.000 1.101 128 V CB -0.711 31.096 31.823 -0.027 0.000 0.698 128 V HN 0.383 nan 8.190 nan 0.000 0.477 129 R N 0.025 120.488 120.500 -0.061 0.000 2.075 129 R HA 0.198 4.538 4.340 -0.000 0.000 0.226 129 R C 2.337 178.566 176.300 -0.118 0.000 1.114 129 R CA 1.570 57.636 56.100 -0.058 0.000 0.972 129 R CB -0.388 29.896 30.300 -0.026 0.000 0.869 129 R HN 0.465 nan 8.270 nan 0.000 0.437 130 L N 0.311 121.418 121.223 -0.195 0.000 2.217 130 L HA -0.052 4.288 4.340 -0.000 0.000 0.211 130 L C 2.621 179.361 176.870 -0.217 0.000 1.107 130 L CA 0.710 55.324 54.840 -0.378 0.000 0.783 130 L CB -0.531 41.294 42.059 -0.390 0.000 0.919 130 L HN 0.209 nan 8.230 nan 0.000 0.442 131 A N 0.512 123.281 122.820 -0.085 0.000 1.865 131 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 131 A C 2.509 180.083 177.584 -0.018 0.000 1.191 131 A CA 1.882 53.906 52.037 -0.022 0.000 0.623 131 A CB -0.687 18.301 19.000 -0.020 0.000 0.826 131 A HN 0.380 nan 8.150 nan 0.000 0.444 132 A N -1.333 121.467 122.820 -0.033 0.000 2.066 132 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 132 A C 1.518 179.092 177.584 -0.017 0.000 1.157 132 A CA 0.540 52.566 52.037 -0.019 0.000 0.670 132 A CB -0.288 18.701 19.000 -0.017 0.000 0.804 132 A HN 0.565 nan 8.150 nan 0.000 0.453 133 Q N 0.000 119.767 119.800 -0.055 0.000 2.315 133 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 133 Q CA 0.000 55.776 55.803 -0.045 0.000 1.022 133 Q CB 0.000 28.602 28.738 -0.226 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481