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 3f1h_1_F DATA FIRST_RESID 6 DATA SEQUENCE MYQIPVLSPS GRRELAADLP AEINPHLLWE VVRWQLAKRR RGTASTKTRG DATA SEQUENCE EVAYSGRKIW PQKHTGRARH GDIGAPIFVG GGVVFGPKPR DYSYTLPKKV DATA SEQUENCE RKKGLAMAVA DRAREGKLLL VEAFAGVNGK TKEFLAWAKE AGLDGSESVL DATA SEQUENCE LVTGNELVRR AARNLPWVVT LAPEGLNVYD IVRTERLVMD LDAWEVFQNR DATA SEQUENCE IG 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.372 176.300 0.120 0.000 1.140 6 M CA 0.000 55.411 55.300 0.186 0.000 0.988 6 M CB 0.000 32.755 32.600 0.258 0.000 1.302 7 Y N 0.296 120.639 120.300 0.073 0.000 2.532 7 Y HA 0.267 4.817 4.550 0.000 0.000 0.282 7 Y C 0.115 176.036 175.900 0.035 0.000 1.013 7 Y CA -0.101 58.037 58.100 0.064 0.000 1.159 7 Y CB 0.632 39.122 38.460 0.049 0.000 1.393 7 Y HN 0.369 nan 8.280 nan 0.000 0.580 8 Q N 2.520 122.422 119.800 0.170 0.000 2.620 8 Q HA 0.204 4.544 4.340 -0.000 0.000 0.333 8 Q C -0.033 175.990 176.000 0.039 0.000 1.017 8 Q CA -0.018 55.840 55.803 0.092 0.000 0.962 8 Q CB -0.591 28.192 28.738 0.074 0.000 1.297 8 Q HN 0.310 nan 8.270 nan 0.000 0.419 9 I N -0.874 119.701 120.570 0.009 0.000 2.452 9 I HA 0.323 4.493 4.170 -0.000 0.000 0.287 9 I C -2.513 173.560 176.117 -0.072 0.000 1.079 9 I CA -2.256 59.017 61.300 -0.045 0.000 1.387 9 I CB 0.194 38.121 38.000 -0.122 0.000 1.404 9 I HN 0.029 nan 8.210 nan 0.000 0.522 10 P HA 0.264 nan 4.420 nan 0.000 0.282 10 P C -0.295 176.958 177.300 -0.078 0.000 1.274 10 P CA -0.120 62.946 63.100 -0.057 0.000 0.770 10 P CB 1.660 33.337 31.700 -0.038 0.000 0.867 11 V N 4.759 124.620 119.914 -0.088 0.000 2.973 11 V HA 0.413 4.533 4.120 -0.000 0.000 0.314 11 V C 0.365 176.419 176.094 -0.066 0.000 1.066 11 V CA -0.667 61.580 62.300 -0.088 0.000 1.021 11 V CB 1.541 33.302 31.823 -0.103 0.000 1.076 11 V HN 0.399 nan 8.190 nan 0.000 0.462 12 L N 1.943 123.133 121.223 -0.056 0.000 2.401 12 L HA 0.867 5.207 4.340 -0.000 0.000 0.266 12 L C -0.422 176.420 176.870 -0.047 0.000 0.991 12 L CA 0.362 55.161 54.840 -0.068 0.000 0.818 12 L CB 1.913 43.913 42.059 -0.098 0.000 1.321 12 L HN 0.822 nan 8.230 nan 0.000 0.413 13 S N 3.091 118.759 115.700 -0.053 0.000 2.595 13 S HA 0.545 5.015 4.470 -0.000 0.000 0.270 13 S C -2.487 172.092 174.600 -0.034 0.000 1.145 13 S CA -0.529 57.657 58.200 -0.024 0.000 0.825 13 S CB 1.596 64.790 63.200 -0.009 0.000 1.107 13 S HN 0.463 nan 8.310 nan 0.000 0.461 14 P HA -0.048 nan 4.420 nan 0.000 0.219 14 P C 1.007 178.295 177.300 -0.020 0.000 1.146 14 P CA 1.158 64.248 63.100 -0.016 0.000 0.808 14 P CB -0.072 31.633 31.700 0.008 0.000 0.779 15 S N -1.833 113.859 115.700 -0.014 0.000 2.660 15 S HA 0.363 4.833 4.470 -0.000 0.000 0.228 15 S C 1.132 175.717 174.600 -0.024 0.000 0.966 15 S CA 0.213 58.404 58.200 -0.015 0.000 0.940 15 S CB -1.132 62.063 63.200 -0.007 0.000 0.773 15 S HN 0.396 nan 8.310 nan 0.000 0.535 16 G N 1.141 109.919 108.800 -0.036 0.000 2.526 16 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.250 16 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.250 16 G C -0.936 173.934 174.900 -0.050 0.000 1.289 16 G CA -1.137 43.936 45.100 -0.045 0.000 0.947 16 G HN 0.377 nan 8.290 nan 0.000 0.517 17 R N 0.996 121.465 120.500 -0.051 0.000 2.235 17 R HA 0.395 4.735 4.340 -0.000 0.000 0.338 17 R C 1.301 177.575 176.300 -0.042 0.000 1.087 17 R CA -0.182 55.886 56.100 -0.052 0.000 0.948 17 R CB 0.465 30.732 30.300 -0.056 0.000 1.099 17 R HN 0.687 nan 8.270 nan 0.000 0.483 18 R N 1.234 121.709 120.500 -0.042 0.000 2.524 18 R HA 0.442 4.782 4.340 -0.000 0.000 0.236 18 R C -0.717 175.556 176.300 -0.045 0.000 1.240 18 R CA -0.680 55.397 56.100 -0.037 0.000 1.111 18 R CB 0.913 31.193 30.300 -0.032 0.000 1.436 18 R HN 0.312 nan 8.270 nan 0.000 0.573 19 E N -0.201 119.973 120.200 -0.043 0.000 2.321 19 E HA 0.350 4.700 4.350 -0.000 0.000 0.278 19 E C -1.126 175.441 176.600 -0.054 0.000 0.902 19 E CA -0.632 55.739 56.400 -0.048 0.000 0.758 19 E CB 2.312 31.997 29.700 -0.025 0.000 1.213 19 E HN 0.313 nan 8.360 nan 0.000 0.426 20 L N 0.801 121.970 121.223 -0.089 0.000 2.421 20 L HA 0.876 5.216 4.340 -0.000 0.000 0.267 20 L C -0.548 176.308 176.870 -0.024 0.000 1.036 20 L CA -1.037 53.740 54.840 -0.105 0.000 0.829 20 L CB 1.463 43.355 42.059 -0.279 0.000 1.437 20 L HN 0.655 nan 8.230 nan 0.000 0.488 21 A N 0.560 123.382 122.820 0.004 0.000 2.411 21 A HA 0.728 5.048 4.320 -0.000 0.000 0.285 21 A C -0.671 176.918 177.584 0.009 0.000 1.129 21 A CA -0.387 51.724 52.037 0.124 0.000 0.736 21 A CB 1.197 20.363 19.000 0.276 0.000 1.186 21 A HN 0.640 nan 8.150 nan 0.000 0.445 22 A N 1.273 124.025 122.820 -0.114 0.000 2.293 22 A HA 0.615 4.935 4.320 -0.000 0.000 0.302 22 A C 0.284 177.601 177.584 -0.445 0.000 1.119 22 A CA -0.282 51.737 52.037 -0.030 0.000 0.823 22 A CB 0.597 19.699 19.000 0.169 0.000 1.097 22 A HN 0.652 nan 8.150 nan 0.000 0.491 23 D N 0.271 120.559 120.400 -0.186 0.000 2.325 23 D HA 0.185 4.825 4.640 -0.000 0.000 0.225 23 D C 0.021 176.240 176.300 -0.135 0.000 1.096 23 D CA 0.035 53.895 54.000 -0.234 0.000 0.844 23 D CB -0.336 40.403 40.800 -0.102 0.000 0.925 23 D HN 0.317 nan 8.370 nan 0.000 0.513 24 L N 1.572 122.749 121.223 -0.077 0.000 2.559 24 L HA 0.119 4.460 4.340 -0.000 0.000 0.282 24 L C -1.607 175.282 176.870 0.031 0.000 1.232 24 L CA -0.861 53.995 54.840 0.028 0.000 0.885 24 L CB -0.620 41.498 42.059 0.099 0.000 1.131 24 L HN -0.024 nan 8.230 nan 0.000 0.498 25 P HA -0.017 nan 4.420 nan 0.000 0.267 25 P C 0.017 177.364 177.300 0.079 0.000 1.195 25 P CA 0.270 63.407 63.100 0.062 0.000 0.773 25 P CB 0.563 32.301 31.700 0.063 0.000 0.837 26 A N 2.101 124.970 122.820 0.080 0.000 1.929 26 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 26 A C 0.794 178.422 177.584 0.074 0.000 1.176 26 A CA 1.438 53.527 52.037 0.086 0.000 0.628 26 A CB -0.226 18.822 19.000 0.080 0.000 0.816 26 A HN 0.510 nan 8.150 nan 0.000 0.444 27 E N -0.722 119.517 120.200 0.066 0.000 2.312 27 E HA 0.528 4.878 4.350 -0.000 0.000 0.267 27 E C -1.069 175.570 176.600 0.065 0.000 0.894 27 E CA -0.593 55.844 56.400 0.062 0.000 0.773 27 E CB 1.742 31.474 29.700 0.054 0.000 1.241 27 E HN 0.435 nan 8.360 nan 0.000 0.432 28 I N -0.043 120.566 120.570 0.066 0.000 2.330 28 I HA 0.440 4.610 4.170 -0.000 0.000 0.289 28 I C 0.040 176.203 176.117 0.077 0.000 1.001 28 I CA -0.936 60.407 61.300 0.072 0.000 1.193 28 I CB 1.020 39.062 38.000 0.071 0.000 1.345 28 I HN 0.056 nan 8.210 nan 0.000 0.461 29 N N 8.411 127.164 118.700 0.088 0.000 2.415 29 N HA 0.322 5.062 4.740 -0.000 0.000 0.246 29 N C -1.831 173.757 175.510 0.130 0.000 1.078 29 N CA -2.396 50.717 53.050 0.106 0.000 0.942 29 N CB 1.293 39.850 38.487 0.116 0.000 1.140 29 N HN 0.370 nan 8.380 nan 0.000 0.501 30 P HA -0.123 nan 4.420 nan 0.000 0.216 30 P C 0.961 178.380 177.300 0.198 0.000 1.150 30 P CA 1.246 64.431 63.100 0.141 0.000 0.837 30 P CB 0.121 31.889 31.700 0.114 0.000 0.786 31 H N -0.532 118.610 119.070 0.119 0.000 2.353 31 H HA -0.103 4.453 4.556 -0.000 0.000 0.300 31 H C 1.859 177.343 175.328 0.260 0.000 1.090 31 H CA 1.205 57.354 56.048 0.169 0.000 1.327 31 H CB -0.920 28.890 29.762 0.080 0.000 1.383 31 H HN -0.097 nan 8.280 nan 0.000 0.508 32 L N -0.404 120.916 121.223 0.161 0.000 2.042 32 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 32 L C 1.798 178.708 176.870 0.068 0.000 1.076 32 L CA 1.295 56.191 54.840 0.094 0.000 0.749 32 L CB -0.477 41.655 42.059 0.121 0.000 0.893 32 L HN 0.302 nan 8.230 nan 0.000 0.432 33 L N -1.765 119.525 121.223 0.110 0.000 2.093 33 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 33 L C 2.117 179.062 176.870 0.126 0.000 1.085 33 L CA 1.676 56.585 54.840 0.115 0.000 0.755 33 L CB -1.447 40.686 42.059 0.124 0.000 0.904 33 L HN 0.552 nan 8.230 nan 0.000 0.435 34 W N 0.610 121.883 121.300 -0.045 0.000 2.425 34 W HA -0.135 4.525 4.660 -0.000 0.000 0.277 34 W C 2.272 178.741 176.519 -0.085 0.000 1.231 34 W CA 1.232 58.547 57.345 -0.050 0.000 1.248 34 W CB 0.197 29.621 29.460 -0.060 0.000 1.117 34 W HN 0.167 nan 8.180 nan 0.000 0.568 35 E N -0.424 119.756 120.200 -0.032 0.000 2.112 35 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 35 E C 2.095 178.668 176.600 -0.045 0.000 0.979 35 E CA 1.468 57.794 56.400 -0.123 0.000 0.814 35 E CB -0.273 29.397 29.700 -0.051 0.000 0.762 35 E HN 0.200 nan 8.360 nan 0.000 0.460 36 V N 0.904 120.834 119.914 0.028 0.000 2.548 36 V HA -0.155 3.965 4.120 -0.000 0.000 0.249 36 V C 2.346 178.526 176.094 0.143 0.000 1.055 36 V CA 0.902 63.289 62.300 0.145 0.000 1.065 36 V CB -0.138 31.771 31.823 0.142 0.000 0.681 36 V HN 0.071 nan 8.190 nan 0.000 0.462 37 V N 0.230 120.149 119.914 0.008 0.000 2.379 37 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 37 V C 2.614 178.599 176.094 -0.182 0.000 1.044 37 V CA 2.148 64.424 62.300 -0.040 0.000 1.036 37 V CB -0.724 31.106 31.823 0.012 0.000 0.664 37 V HN 0.502 nan 8.190 nan 0.000 0.453 38 R N -0.981 119.325 120.500 -0.323 0.000 2.105 38 R HA -0.268 4.072 4.340 -0.000 0.000 0.239 38 R C 2.183 178.394 176.300 -0.149 0.000 1.135 38 R CA 2.411 58.301 56.100 -0.350 0.000 0.967 38 R CB -0.460 29.463 30.300 -0.628 0.000 0.861 38 R HN 0.646 nan 8.270 nan 0.000 0.442 39 W N 1.844 123.015 121.300 -0.214 0.000 2.355 39 W HA -0.172 4.488 4.660 -0.000 0.000 0.309 39 W C 1.953 178.265 176.519 -0.344 0.000 1.206 39 W CA 1.673 58.829 57.345 -0.315 0.000 1.284 39 W CB -0.371 29.006 29.460 -0.139 0.000 1.145 39 W HN 0.160 nan 8.180 nan 0.000 0.502 40 Q N -0.034 119.466 119.800 -0.501 0.000 2.084 40 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 40 Q C 2.297 177.927 176.000 -0.616 0.000 0.978 40 Q CA 1.908 57.276 55.803 -0.724 0.000 0.844 40 Q CB -0.638 27.846 28.738 -0.425 0.000 0.898 40 Q HN 0.361 nan 8.270 nan 0.000 0.426 41 L N -0.104 120.818 121.223 -0.501 0.000 2.376 41 L HA -0.077 4.263 4.340 -0.000 0.000 0.219 41 L C 2.228 178.875 176.870 -0.373 0.000 1.133 41 L CA 0.475 55.040 54.840 -0.459 0.000 0.816 41 L CB -0.454 41.364 42.059 -0.402 0.000 0.933 41 L HN 0.207 nan 8.230 nan 0.000 0.449 42 A N 1.429 124.015 122.820 -0.390 0.000 1.903 42 A HA -0.150 4.170 4.320 -0.000 0.000 0.213 42 A C 2.311 179.700 177.584 -0.324 0.000 1.185 42 A CA 1.144 52.999 52.037 -0.305 0.000 0.628 42 A CB -0.171 18.640 19.000 -0.316 0.000 0.830 42 A HN 0.447 nan 8.150 nan 0.000 0.446 43 K N 0.539 120.641 120.400 -0.497 0.000 2.148 43 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 43 K C 1.789 178.213 176.600 -0.294 0.000 1.050 43 K CA 1.412 57.457 56.287 -0.403 0.000 0.942 43 K CB -0.333 31.828 32.500 -0.566 0.000 0.724 43 K HN 0.555 nan 8.250 nan 0.000 0.446 44 R N 1.207 121.511 120.500 -0.326 0.000 2.236 44 R HA 0.060 4.400 4.340 -0.000 0.000 0.208 44 R C 0.832 177.007 176.300 -0.209 0.000 1.036 44 R CA -0.102 55.847 56.100 -0.251 0.000 1.001 44 R CB -0.356 29.781 30.300 -0.272 0.000 0.896 44 R HN 0.001 nan 8.270 nan 0.000 0.464 45 R N 2.289 122.652 120.500 -0.228 0.000 2.458 45 R HA 0.034 4.374 4.340 -0.000 0.000 0.303 45 R C -0.609 175.593 176.300 -0.164 0.000 1.013 45 R CA 0.135 56.092 56.100 -0.239 0.000 1.026 45 R CB 0.420 30.518 30.300 -0.336 0.000 0.948 45 R HN 0.104 nan 8.270 nan 0.000 0.417 46 R N 2.602 123.016 120.500 -0.144 0.000 2.229 46 R HA 0.226 4.566 4.340 -0.000 0.000 0.328 46 R C -0.331 175.944 176.300 -0.043 0.000 1.009 46 R CA -0.226 55.829 56.100 -0.074 0.000 0.864 46 R CB 1.548 31.807 30.300 -0.068 0.000 1.085 46 R HN 0.793 nan 8.270 nan 0.000 0.453 47 G N 0.843 109.671 108.800 0.046 0.000 2.361 47 G HA2 0.190 4.150 3.960 -0.000 0.000 0.260 47 G HA3 0.190 4.150 3.960 -0.000 0.000 0.260 47 G C 0.370 175.304 174.900 0.056 0.000 1.261 47 G CA 0.179 45.351 45.100 0.119 0.000 0.897 47 G HN 0.620 nan 8.290 nan 0.000 0.499 48 T N -0.078 114.506 114.554 0.050 0.000 3.852 48 T HA 0.345 4.695 4.350 -0.000 0.000 0.302 48 T C 0.585 175.299 174.700 0.024 0.000 0.887 48 T CA 0.592 62.706 62.100 0.023 0.000 0.826 48 T CB -0.700 68.167 68.868 -0.002 0.000 1.185 48 T HN 1.046 nan 8.240 nan 0.000 0.787 49 A N 1.438 124.282 122.820 0.041 0.000 2.320 49 A HA 0.799 5.119 4.320 -0.000 0.000 0.287 49 A C 0.257 177.867 177.584 0.043 0.000 1.181 49 A CA -0.141 51.919 52.037 0.038 0.000 0.831 49 A CB 0.690 19.717 19.000 0.046 0.000 1.102 49 A HN 0.458 nan 8.150 nan 0.000 0.513 50 S N 1.536 117.254 115.700 0.030 0.000 2.595 50 S HA 0.894 5.364 4.470 -0.000 0.000 0.281 50 S C -0.335 174.279 174.600 0.023 0.000 1.117 50 S CA 0.219 58.436 58.200 0.028 0.000 0.873 50 S CB 1.692 64.904 63.200 0.019 0.000 1.108 50 S HN 1.541 nan 8.310 nan 0.000 0.477 51 T N 0.391 114.958 114.554 0.023 0.000 2.841 51 T HA 0.606 4.956 4.350 -0.000 0.000 0.296 51 T C -1.588 173.119 174.700 0.011 0.000 1.166 51 T CA -1.083 61.028 62.100 0.018 0.000 1.007 51 T CB 1.360 70.243 68.868 0.026 0.000 1.253 51 T HN 0.613 nan 8.240 nan 0.000 0.511 52 K N 1.928 122.331 120.400 0.005 0.000 2.235 52 K HA 0.530 4.850 4.320 -0.000 0.000 0.266 52 K C 0.454 177.051 176.600 -0.005 0.000 0.980 52 K CA -0.742 55.544 56.287 -0.003 0.000 0.849 52 K CB 1.717 34.209 32.500 -0.013 0.000 1.098 52 K HN 0.896 nan 8.250 nan 0.000 0.445 53 T N -0.643 113.904 114.554 -0.012 0.000 2.856 53 T HA 0.031 4.381 4.350 -0.000 0.000 0.306 53 T C 1.219 175.912 174.700 -0.011 0.000 1.062 53 T CA -0.470 61.616 62.100 -0.024 0.000 1.083 53 T CB 0.679 69.530 68.868 -0.029 0.000 0.984 53 T HN 0.761 nan 8.240 nan 0.000 0.542 54 R N 0.745 121.238 120.500 -0.012 0.000 2.397 54 R HA 0.019 4.359 4.340 -0.000 0.000 0.213 54 R C 1.740 178.050 176.300 0.016 0.000 1.102 54 R CA 1.205 57.317 56.100 0.019 0.000 1.040 54 R CB -0.883 29.426 30.300 0.016 0.000 0.844 54 R HN 0.746 nan 8.270 nan 0.000 0.478 55 G N 0.946 109.745 108.800 -0.002 0.000 2.576 55 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.210 55 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.210 55 G C 0.947 175.840 174.900 -0.012 0.000 1.143 55 G CA -0.154 44.943 45.100 -0.004 0.000 0.819 55 G HN 0.376 nan 8.290 nan 0.000 0.534 56 E N -0.130 120.060 120.200 -0.016 0.000 2.478 56 E HA 0.216 4.566 4.350 -0.000 0.000 0.194 56 E C 0.679 177.249 176.600 -0.050 0.000 1.045 56 E CA -0.430 55.953 56.400 -0.028 0.000 0.868 56 E CB 0.827 30.514 29.700 -0.022 0.000 0.885 56 E HN 0.160 nan 8.360 nan 0.000 0.505 57 V N 0.860 120.747 119.914 -0.045 0.000 3.096 57 V HA 0.049 4.169 4.120 -0.000 0.000 0.306 57 V C 1.149 177.127 176.094 -0.193 0.000 1.088 57 V CA 0.709 62.950 62.300 -0.099 0.000 1.129 57 V CB 1.410 33.233 31.823 0.000 0.000 1.014 57 V HN 0.285 nan 8.190 nan 0.000 0.486 58 A N 3.777 126.340 122.820 -0.429 0.000 2.208 58 A HA 0.153 4.473 4.320 -0.000 0.000 0.209 58 A C 0.692 178.041 177.584 -0.391 0.000 1.161 58 A CA 0.248 52.038 52.037 -0.411 0.000 0.782 58 A CB -0.364 18.379 19.000 -0.428 0.000 0.816 58 A HN 0.776 nan 8.150 nan 0.000 0.477 59 Y N 0.637 120.908 120.300 -0.047 0.000 2.188 59 Y HA 0.316 4.866 4.550 -0.000 0.000 0.360 59 Y C 1.478 177.345 175.900 -0.055 0.000 1.324 59 Y CA 0.189 58.252 58.100 -0.062 0.000 1.726 59 Y CB 0.286 38.691 38.460 -0.092 0.000 1.536 59 Y HN 0.202 nan 8.280 nan 0.000 0.628 60 S N -0.809 114.969 115.700 0.130 0.000 2.758 60 S HA 0.498 4.968 4.470 -0.000 0.000 0.292 60 S C 1.039 175.652 174.600 0.022 0.000 1.131 60 S CA -0.330 57.896 58.200 0.044 0.000 0.997 60 S CB 1.172 64.385 63.200 0.022 0.000 1.111 60 S HN 0.847 nan 8.310 nan 0.000 0.552 61 G N -0.243 108.559 108.800 0.003 0.000 2.494 61 G HA2 0.049 4.009 3.960 -0.000 0.000 0.216 61 G HA3 0.049 4.009 3.960 -0.000 0.000 0.216 61 G C 0.723 175.609 174.900 -0.023 0.000 1.140 61 G CA -0.327 44.769 45.100 -0.007 0.000 0.801 61 G HN 0.831 nan 8.290 nan 0.000 0.536 62 R N 1.060 121.544 120.500 -0.026 0.000 2.644 62 R HA -0.015 4.325 4.340 -0.000 0.000 0.265 62 R C 0.067 176.330 176.300 -0.061 0.000 0.985 62 R CA 0.059 56.138 56.100 -0.034 0.000 1.097 62 R CB 0.247 30.530 30.300 -0.028 0.000 0.931 62 R HN 0.052 nan 8.270 nan 0.000 0.419 63 K N 4.429 124.794 120.400 -0.057 0.000 2.363 63 K HA -0.036 4.284 4.320 -0.000 0.000 0.289 63 K C 1.354 177.874 176.600 -0.134 0.000 1.063 63 K CA -0.142 56.089 56.287 -0.093 0.000 0.967 63 K CB 0.447 32.910 32.500 -0.061 0.000 0.987 63 K HN 0.595 nan 8.250 nan 0.000 0.473 64 I N 5.462 125.876 120.570 -0.261 0.000 2.182 64 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 64 I C 0.029 176.027 176.117 -0.199 0.000 1.073 64 I CA 1.907 62.993 61.300 -0.355 0.000 1.335 64 I CB 0.147 37.752 38.000 -0.658 0.000 1.031 64 I HN 0.623 nan 8.210 nan 0.000 0.420 65 W N -4.319 117.012 121.300 0.051 0.000 3.901 65 W HA 0.238 4.898 4.660 -0.000 0.000 0.274 65 W C -2.398 174.136 176.519 0.025 0.000 1.278 65 W CA -1.435 55.931 57.345 0.036 0.000 1.235 65 W CB -0.458 29.026 29.460 0.041 0.000 1.261 65 W HN -0.320 nan 8.180 nan 0.000 0.546 66 P HA -0.361 nan 4.420 nan 0.000 0.229 66 P C 0.761 178.128 177.300 0.111 0.000 1.152 66 P CA 3.762 66.951 63.100 0.148 0.000 0.915 66 P CB -0.014 31.754 31.700 0.113 0.000 0.784 67 Q N -2.136 117.785 119.800 0.201 0.000 2.441 67 Q HA -0.227 4.113 4.340 -0.000 0.000 0.300 67 Q C -1.029 174.946 176.000 -0.040 0.000 1.419 67 Q CA 1.148 57.017 55.803 0.110 0.000 0.751 67 Q CB -2.431 26.333 28.738 0.044 0.000 1.107 67 Q HN 0.516 nan 8.270 nan 0.000 0.385 68 K N -0.543 119.783 120.400 -0.123 0.000 2.669 68 K HA 0.280 4.600 4.320 -0.000 0.000 0.274 68 K C -1.094 175.205 176.600 -0.503 0.000 1.057 68 K CA -0.473 55.543 56.287 -0.452 0.000 1.001 68 K CB -0.203 31.924 32.500 -0.620 0.000 1.384 68 K HN 0.524 nan 8.250 nan 0.000 0.418 69 H N 0.646 119.728 119.070 0.020 0.000 2.496 69 H HA -0.210 4.346 4.556 -0.000 0.000 0.323 69 H C 0.179 175.502 175.328 -0.008 0.000 1.054 69 H CA 0.997 57.047 56.048 0.003 0.000 1.095 69 H CB -1.158 28.607 29.762 0.005 0.000 1.595 69 H HN 0.908 nan 8.280 nan 0.000 0.388 70 T N -1.889 112.675 114.554 0.017 0.000 3.028 70 T HA 0.348 4.698 4.350 -0.000 0.000 0.262 70 T C 1.929 176.560 174.700 -0.116 0.000 0.916 70 T CA 0.921 62.987 62.100 -0.058 0.000 0.873 70 T CB 0.314 69.125 68.868 -0.094 0.000 1.232 70 T HN 1.129 nan 8.240 nan 0.000 0.529 71 G N 2.216 110.973 108.800 -0.073 0.000 2.377 71 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.250 71 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.250 71 G C 0.438 175.256 174.900 -0.137 0.000 1.039 71 G CA 0.488 45.539 45.100 -0.081 0.000 0.625 71 G HN 0.613 nan 8.290 nan 0.000 0.526 72 R N 0.908 121.236 120.500 -0.286 0.000 2.726 72 R HA 0.580 4.920 4.340 -0.000 0.000 0.272 72 R C 1.855 178.054 176.300 -0.168 0.000 1.097 72 R CA 0.488 56.317 56.100 -0.452 0.000 1.198 72 R CB -0.046 29.482 30.300 -1.288 0.000 1.114 72 R HN 0.519 nan 8.270 nan 0.000 0.550 73 A N 1.710 124.582 122.820 0.085 0.000 2.404 73 A HA -0.122 4.198 4.320 -0.000 0.000 0.189 73 A C 0.568 178.325 177.584 0.288 0.000 1.145 73 A CA 1.482 53.668 52.037 0.248 0.000 0.839 73 A CB -0.016 19.200 19.000 0.360 0.000 0.848 73 A HN 0.684 nan 8.150 nan 0.000 0.545 74 R N -0.868 119.706 120.500 0.123 0.000 4.264 74 R HA 0.279 4.619 4.340 -0.000 0.000 0.269 74 R C -2.209 173.576 176.300 -0.858 0.000 1.051 74 R CA -0.444 55.564 56.100 -0.153 0.000 1.332 74 R CB 0.029 30.243 30.300 -0.143 0.000 1.251 74 R HN 0.895 nan 8.270 nan 0.000 0.538 75 H N 1.339 120.172 119.070 -0.394 0.000 2.990 75 H HA 0.357 4.913 4.556 -0.000 0.000 0.336 75 H C 0.070 175.217 175.328 -0.302 0.000 1.306 75 H CA -0.020 55.798 56.048 -0.383 0.000 1.118 75 H CB 2.217 31.701 29.762 -0.463 0.000 1.856 75 H HN 0.680 nan 8.280 nan 0.000 0.538 76 G N -0.157 108.637 108.800 -0.010 0.000 2.726 76 G HA2 0.109 4.069 3.960 -0.000 0.000 0.221 76 G HA3 0.109 4.069 3.960 -0.000 0.000 0.221 76 G C -0.342 174.519 174.900 -0.066 0.000 1.327 76 G CA 0.247 45.322 45.100 -0.041 0.000 0.884 76 G HN 0.691 nan 8.290 nan 0.000 0.581 77 D N -0.587 119.811 120.400 -0.004 0.000 2.803 77 D HA 0.156 4.796 4.640 -0.000 0.000 0.218 77 D C 0.587 176.791 176.300 -0.159 0.000 1.245 77 D CA -0.710 53.227 54.000 -0.104 0.000 0.821 77 D CB 1.473 42.240 40.800 -0.054 0.000 1.626 77 D HN 0.118 nan 8.370 nan 0.000 0.487 78 I N 1.318 121.574 120.570 -0.523 0.000 2.462 78 I HA -0.189 3.981 4.170 -0.000 0.000 0.259 78 I C 2.574 178.515 176.117 -0.293 0.000 1.156 78 I CA 1.931 62.694 61.300 -0.895 0.000 1.417 78 I CB -0.708 36.630 38.000 -1.103 0.000 1.088 78 I HN 0.717 nan 8.210 nan 0.000 0.442 79 G N 0.786 109.573 108.800 -0.021 0.000 2.440 79 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.218 79 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.218 79 G C 1.042 176.033 174.900 0.152 0.000 1.154 79 G CA 0.469 45.655 45.100 0.143 0.000 0.767 79 G HN 0.663 nan 8.290 nan 0.000 0.552 80 A N 1.586 124.521 122.820 0.191 0.000 2.592 80 A HA 0.252 4.572 4.320 -0.000 0.000 0.250 80 A C -0.162 177.498 177.584 0.126 0.000 1.017 80 A CA 0.113 52.245 52.037 0.159 0.000 0.794 80 A CB 0.269 19.373 19.000 0.175 0.000 0.917 80 A HN 0.296 nan 8.150 nan 0.000 0.515 81 P HA -0.170 nan 4.420 nan 0.000 0.226 81 P C 1.015 178.299 177.300 -0.026 0.000 1.146 81 P CA 1.331 64.435 63.100 0.006 0.000 0.773 81 P CB -0.222 31.454 31.700 -0.040 0.000 0.772 82 I N -5.989 114.519 120.570 -0.103 0.000 3.793 82 I HA 0.209 4.379 4.170 -0.000 0.000 0.315 82 I C 0.135 176.068 176.117 -0.306 0.000 1.275 82 I CA -0.271 60.916 61.300 -0.188 0.000 1.214 82 I CB -0.604 37.262 38.000 -0.224 0.000 1.018 82 I HN -0.343 nan 8.210 nan 0.000 0.439 83 F N 1.251 121.152 119.950 -0.082 0.000 2.385 83 F HA 0.375 4.902 4.527 0.000 0.000 0.336 83 F C 0.490 176.249 175.800 -0.069 0.000 1.100 83 F CA -0.869 57.063 58.000 -0.113 0.000 1.116 83 F CB 1.632 40.524 39.000 -0.180 0.000 1.166 83 F HN -0.224 nan 8.300 nan 0.000 0.511 84 V N 4.030 124.041 119.914 0.161 0.000 2.521 84 V HA 0.422 4.542 4.120 -0.000 0.000 0.286 84 V C 0.645 176.787 176.094 0.079 0.000 1.034 84 V CA 0.670 63.025 62.300 0.092 0.000 1.045 84 V CB 0.355 32.217 31.823 0.064 0.000 0.974 84 V HN 1.020 nan 8.190 nan 0.000 0.480 85 G N 3.869 112.720 108.800 0.085 0.000 2.143 85 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.248 85 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.248 85 G C 0.502 175.504 174.900 0.170 0.000 0.991 85 G CA 0.337 45.508 45.100 0.119 0.000 0.689 85 G HN 1.600 nan 8.290 nan 0.000 0.522 86 G N -0.575 108.315 108.800 0.149 0.000 2.531 86 G HA2 0.745 4.705 3.960 -0.000 0.000 0.281 86 G HA3 0.745 4.705 3.960 -0.000 0.000 0.281 86 G C 0.828 175.822 174.900 0.157 0.000 1.382 86 G CA 0.108 45.313 45.100 0.175 0.000 1.045 86 G HN 1.196 nan 8.290 nan 0.000 0.533 87 G N -1.973 106.898 108.800 0.118 0.000 2.572 87 G HA2 0.435 4.395 3.960 -0.000 0.000 0.261 87 G HA3 0.435 4.395 3.960 -0.000 0.000 0.261 87 G C -0.496 174.420 174.900 0.027 0.000 1.197 87 G CA -0.231 44.907 45.100 0.063 0.000 0.870 87 G HN 0.647 nan 8.290 nan 0.000 0.548 88 V N 0.593 120.511 119.914 0.006 0.000 2.743 88 V HA 0.375 4.495 4.120 -0.000 0.000 0.301 88 V C 0.933 176.991 176.094 -0.060 0.000 1.057 88 V CA -0.495 61.800 62.300 -0.009 0.000 1.006 88 V CB 1.662 33.489 31.823 0.008 0.000 1.024 88 V HN 0.561 nan 8.190 nan 0.000 0.473 89 V N 4.695 124.559 119.914 -0.084 0.000 5.164 89 V HA 0.111 4.231 4.120 -0.000 0.000 0.266 89 V C 0.915 176.887 176.094 -0.203 0.000 1.222 89 V CA 0.167 62.333 62.300 -0.223 0.000 0.667 89 V CB -0.350 31.352 31.823 -0.202 0.000 1.200 89 V HN 0.772 nan 8.190 nan 0.000 0.347 90 F N 1.892 121.853 119.950 0.017 0.000 2.678 90 F HA 0.258 4.785 4.527 0.000 0.000 0.299 90 F C 1.475 177.287 175.800 0.020 0.000 1.337 90 F CA 0.055 58.064 58.000 0.017 0.000 1.454 90 F CB -1.644 37.365 39.000 0.014 0.000 1.097 90 F HN 0.406 nan 8.300 nan 0.000 0.529 91 G N 1.434 110.306 108.800 0.120 0.000 2.614 91 G HA2 0.214 4.174 3.960 -0.000 0.000 0.239 91 G HA3 0.214 4.174 3.960 -0.000 0.000 0.239 91 G C -2.161 172.796 174.900 0.094 0.000 1.240 91 G CA -0.982 44.174 45.100 0.092 0.000 0.842 91 G HN 0.045 nan 8.290 nan 0.000 0.584 92 P HA 0.205 nan 4.420 nan 0.000 0.269 92 P C -0.749 176.590 177.300 0.066 0.000 1.215 92 P CA 0.170 63.319 63.100 0.081 0.000 0.780 92 P CB 0.931 32.679 31.700 0.080 0.000 0.898 93 K N 1.464 121.902 120.400 0.064 0.000 2.477 93 K HA 0.449 4.769 4.320 -0.000 0.000 0.255 93 K C -2.610 174.022 176.600 0.053 0.000 0.952 93 K CA -2.135 54.181 56.287 0.049 0.000 0.826 93 K CB 1.075 33.600 32.500 0.042 0.000 1.331 93 K HN 0.313 nan 8.250 nan 0.000 0.437 94 P HA 0.063 nan 4.420 nan 0.000 0.265 94 P C -0.594 176.735 177.300 0.048 0.000 1.193 94 P CA 0.163 63.297 63.100 0.058 0.000 0.765 94 P CB 0.405 32.128 31.700 0.038 0.000 0.823 95 R N -0.046 120.498 120.500 0.073 0.000 2.629 95 R HA 0.422 4.761 4.340 -0.000 0.000 0.266 95 R C -1.476 174.843 176.300 0.031 0.000 1.051 95 R CA -0.927 55.171 56.100 -0.003 0.000 0.895 95 R CB 0.785 31.012 30.300 -0.121 0.000 1.246 95 R HN 0.127 nan 8.270 nan 0.000 0.459 96 D N 1.996 122.389 120.400 -0.011 0.000 2.336 96 D HA 0.128 4.768 4.640 -0.000 0.000 0.249 96 D C -0.172 176.135 176.300 0.011 0.000 1.213 96 D CA -0.171 53.855 54.000 0.043 0.000 0.870 96 D CB 0.448 41.264 40.800 0.027 0.000 1.076 96 D HN 0.575 nan 8.370 nan 0.000 0.483 97 Y N 1.555 121.850 120.300 -0.009 0.000 2.544 97 Y HA -0.048 4.502 4.550 -0.000 0.000 0.286 97 Y C 1.734 177.632 175.900 -0.003 0.000 1.141 97 Y CA 0.082 58.184 58.100 0.004 0.000 1.299 97 Y CB 0.130 38.573 38.460 -0.029 0.000 1.030 97 Y HN 0.323 nan 8.280 nan 0.000 0.543 98 S N 0.591 116.339 115.700 0.081 0.000 2.584 98 S HA 0.263 4.733 4.470 -0.000 0.000 0.270 98 S C -0.635 174.030 174.600 0.109 0.000 1.346 98 S CA -0.382 57.800 58.200 -0.029 0.000 1.018 98 S CB 0.264 63.438 63.200 -0.042 0.000 0.899 98 S HN 0.369 nan 8.310 nan 0.000 0.542 99 Y N -2.266 118.161 120.300 0.211 0.000 2.705 99 Y HA 0.626 5.176 4.550 -0.000 0.000 0.332 99 Y C -0.791 175.264 175.900 0.258 0.000 1.221 99 Y CA -1.297 56.914 58.100 0.186 0.000 1.059 99 Y CB 0.808 39.346 38.460 0.130 0.000 1.298 99 Y HN 0.473 nan 8.280 nan 0.000 0.459 100 T N 3.502 118.287 114.554 0.385 0.000 3.281 100 T HA 0.261 4.611 4.350 -0.000 0.000 0.359 100 T C -0.648 174.016 174.700 -0.060 0.000 1.459 100 T CA -0.341 61.842 62.100 0.139 0.000 1.114 100 T CB -0.192 68.721 68.868 0.074 0.000 1.162 100 T HN 0.580 nan 8.240 nan 0.000 0.665 101 L N 5.386 126.361 121.223 -0.413 0.000 2.534 101 L HA 0.263 4.603 4.340 -0.000 0.000 0.271 101 L C -2.175 174.423 176.870 -0.453 0.000 1.178 101 L CA -1.605 52.923 54.840 -0.519 0.000 0.907 101 L CB 0.002 41.440 42.059 -1.035 0.000 1.164 101 L HN 0.233 nan 8.230 nan 0.000 0.482 102 P HA -0.024 nan 4.420 nan 0.000 0.264 102 P C 0.043 177.234 177.300 -0.183 0.000 1.179 102 P CA 0.230 63.230 63.100 -0.166 0.000 0.763 102 P CB 0.474 32.113 31.700 -0.102 0.000 0.806 103 K N 2.153 122.471 120.400 -0.138 0.000 2.057 103 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 103 K C 1.729 178.279 176.600 -0.084 0.000 1.049 103 K CA 1.636 57.852 56.287 -0.118 0.000 0.931 103 K CB -0.169 32.286 32.500 -0.074 0.000 0.714 103 K HN 0.245 nan 8.250 nan 0.000 0.440 104 K N 0.626 120.988 120.400 -0.062 0.000 2.077 104 K HA -0.185 4.135 4.320 -0.000 0.000 0.213 104 K C 1.920 178.498 176.600 -0.036 0.000 1.051 104 K CA 1.498 57.761 56.287 -0.040 0.000 0.929 104 K CB -0.707 31.775 32.500 -0.030 0.000 0.715 104 K HN -0.032 nan 8.250 nan 0.000 0.451 105 V N 1.494 121.376 119.914 -0.053 0.000 2.343 105 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 105 V C 2.215 178.285 176.094 -0.040 0.000 1.051 105 V CA 1.863 64.138 62.300 -0.041 0.000 1.036 105 V CB -0.567 31.217 31.823 -0.064 0.000 0.654 105 V HN 0.289 nan 8.190 nan 0.000 0.451 106 R N 0.770 121.216 120.500 -0.089 0.000 2.091 106 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 106 R C 2.288 178.602 176.300 0.025 0.000 1.136 106 R CA 1.543 57.614 56.100 -0.048 0.000 0.959 106 R CB -0.575 29.664 30.300 -0.101 0.000 0.856 106 R HN 0.510 nan 8.270 nan 0.000 0.437 107 K N 0.793 121.198 120.400 0.009 0.000 1.984 107 K HA -0.050 4.270 4.320 -0.000 0.000 0.209 107 K C 2.192 178.819 176.600 0.045 0.000 1.046 107 K CA 0.737 57.040 56.287 0.028 0.000 0.934 107 K CB -0.079 32.418 32.500 -0.004 0.000 0.717 107 K HN -0.057 nan 8.250 nan 0.000 0.438 108 K N 0.440 120.857 120.400 0.029 0.000 2.071 108 K HA -0.220 4.100 4.320 -0.000 0.000 0.217 108 K C 2.182 178.822 176.600 0.067 0.000 1.054 108 K CA 2.037 58.350 56.287 0.043 0.000 0.937 108 K CB -0.860 31.662 32.500 0.037 0.000 0.719 108 K HN 0.385 nan 8.250 nan 0.000 0.454 109 G N 1.605 110.446 108.800 0.068 0.000 2.514 109 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 109 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 109 G C 1.547 176.505 174.900 0.097 0.000 1.198 109 G CA 0.991 46.142 45.100 0.084 0.000 0.780 109 G HN 0.286 nan 8.290 nan 0.000 0.565 110 L N 1.582 122.871 121.223 0.111 0.000 2.013 110 L HA -0.054 4.286 4.340 -0.000 0.000 0.212 110 L C 3.100 180.074 176.870 0.172 0.000 1.073 110 L CA 2.399 57.319 54.840 0.133 0.000 0.753 110 L CB -0.909 41.256 42.059 0.176 0.000 0.890 110 L HN 0.287 nan 8.230 nan 0.000 0.432 111 A N -1.037 121.902 122.820 0.198 0.000 1.877 111 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 111 A C 2.302 179.978 177.584 0.152 0.000 1.186 111 A CA 2.219 54.390 52.037 0.223 0.000 0.620 111 A CB -0.578 18.498 19.000 0.127 0.000 0.822 111 A HN 0.522 nan 8.150 nan 0.000 0.443 112 M N -0.552 119.114 119.600 0.110 0.000 2.159 112 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 112 M C 2.462 178.812 176.300 0.083 0.000 1.063 112 M CA 1.268 56.623 55.300 0.092 0.000 1.110 112 M CB -0.356 32.294 32.600 0.085 0.000 1.374 112 M HN 0.501 nan 8.290 nan 0.000 0.411 113 A N -0.068 122.797 122.820 0.075 0.000 1.835 113 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 113 A C 2.197 179.800 177.584 0.032 0.000 1.199 113 A CA 1.915 53.983 52.037 0.051 0.000 0.615 113 A CB -1.203 17.821 19.000 0.040 0.000 0.838 113 A HN 0.250 nan 8.150 nan 0.000 0.444 114 V N 0.078 119.995 119.914 0.005 0.000 2.250 114 V HA -0.358 3.762 4.120 -0.000 0.000 0.250 114 V C 3.073 179.200 176.094 0.054 0.000 1.060 114 V CA 2.417 64.701 62.300 -0.028 0.000 1.030 114 V CB -1.465 30.281 31.823 -0.128 0.000 0.643 114 V HN 0.682 nan 8.190 nan 0.000 0.445 115 A N 0.030 122.906 122.820 0.094 0.000 1.859 115 A HA -0.373 3.947 4.320 -0.000 0.000 0.217 115 A C 2.058 179.690 177.584 0.079 0.000 1.198 115 A CA 2.515 54.613 52.037 0.100 0.000 0.629 115 A CB -1.054 18.007 19.000 0.102 0.000 0.830 115 A HN 0.633 nan 8.150 nan 0.000 0.446 116 D N -1.317 119.124 120.400 0.069 0.000 2.170 116 D HA -0.225 4.415 4.640 -0.000 0.000 0.193 116 D C 2.037 178.368 176.300 0.053 0.000 1.004 116 D CA 1.776 55.812 54.000 0.060 0.000 0.860 116 D CB -0.010 40.824 40.800 0.056 0.000 0.931 116 D HN 0.257 nan 8.370 nan 0.000 0.448 117 R N -0.015 120.514 120.500 0.048 0.000 2.090 117 R HA 0.209 4.549 4.340 -0.000 0.000 0.228 117 R C 2.185 178.516 176.300 0.052 0.000 1.110 117 R CA 1.190 57.316 56.100 0.044 0.000 0.973 117 R CB -1.036 29.286 30.300 0.035 0.000 0.869 117 R HN 0.259 nan 8.270 nan 0.000 0.440 118 A N 0.536 123.395 122.820 0.065 0.000 1.883 118 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 118 A C 2.137 179.761 177.584 0.066 0.000 1.186 118 A CA 1.710 53.791 52.037 0.073 0.000 0.624 118 A CB -0.497 18.563 19.000 0.099 0.000 0.822 118 A HN 0.270 nan 8.150 nan 0.000 0.444 119 R N -0.442 120.098 120.500 0.067 0.000 2.237 119 R HA -0.078 4.262 4.340 -0.000 0.000 0.219 119 R C 1.794 178.124 176.300 0.049 0.000 1.080 119 R CA 1.455 57.593 56.100 0.063 0.000 0.995 119 R CB -0.124 30.215 30.300 0.065 0.000 0.875 119 R HN 0.710 nan 8.270 nan 0.000 0.462 120 E N -1.282 118.945 120.200 0.045 0.000 2.447 120 E HA 0.020 4.370 4.350 -0.000 0.000 0.195 120 E C 0.681 177.301 176.600 0.032 0.000 1.028 120 E CA 0.584 57.006 56.400 0.037 0.000 0.876 120 E CB 0.380 30.102 29.700 0.036 0.000 0.885 120 E HN 0.525 nan 8.360 nan 0.000 0.500 121 G N 1.498 110.319 108.800 0.036 0.000 2.205 121 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.261 121 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.261 121 G C 1.114 176.031 174.900 0.028 0.000 0.980 121 G CA 0.629 45.746 45.100 0.029 0.000 0.632 121 G HN 0.123 nan 8.290 nan 0.000 0.533 122 K N -0.424 119.996 120.400 0.033 0.000 2.211 122 K HA 0.143 4.463 4.320 -0.000 0.000 0.203 122 K C 1.484 178.111 176.600 0.045 0.000 1.050 122 K CA 0.455 56.765 56.287 0.038 0.000 0.945 122 K CB -0.384 32.140 32.500 0.041 0.000 0.732 122 K HN 0.617 nan 8.250 nan 0.000 0.451 123 L N 1.622 122.872 121.223 0.045 0.000 2.525 123 L HA 0.083 4.423 4.340 -0.000 0.000 0.278 123 L C -0.463 176.430 176.870 0.038 0.000 1.218 123 L CA 0.177 55.048 54.840 0.051 0.000 0.878 123 L CB 0.187 42.284 42.059 0.062 0.000 1.127 123 L HN 0.025 nan 8.230 nan 0.000 0.492 124 L N 6.433 127.684 121.223 0.047 0.000 2.666 124 L HA 0.428 4.768 4.340 -0.000 0.000 0.258 124 L C -1.419 175.475 176.870 0.040 0.000 0.991 124 L CA -0.337 54.520 54.840 0.028 0.000 0.916 124 L CB 0.934 43.016 42.059 0.038 0.000 1.199 124 L HN 0.549 nan 8.230 nan 0.000 0.439 125 L N 4.783 125.996 121.223 -0.017 0.000 2.439 125 L HA 0.745 5.085 4.340 -0.000 0.000 0.269 125 L C 0.457 177.333 176.870 0.011 0.000 1.179 125 L CA -0.550 54.284 54.840 -0.009 0.000 0.828 125 L CB 1.035 42.996 42.059 -0.163 0.000 1.106 125 L HN 0.572 nan 8.230 nan 0.000 0.467 126 V N -0.083 119.871 119.914 0.068 0.000 3.202 126 V HA 0.608 4.728 4.120 -0.000 0.000 0.306 126 V C -0.402 175.748 176.094 0.095 0.000 1.283 126 V CA -0.444 61.886 62.300 0.050 0.000 1.065 126 V CB 2.296 34.144 31.823 0.041 0.000 1.079 126 V HN 0.809 nan 8.190 nan 0.000 0.448 127 E N 0.994 121.241 120.200 0.079 0.000 2.617 127 E HA 0.419 4.769 4.350 -0.000 0.000 0.208 127 E C 0.858 177.554 176.600 0.160 0.000 0.888 127 E CA 0.666 57.153 56.400 0.146 0.000 1.485 127 E CB 0.358 30.122 29.700 0.108 0.000 1.482 127 E HN 1.361 nan 8.360 nan 0.000 0.813 128 A N 1.492 124.371 122.820 0.099 0.000 3.051 128 A HA 0.272 4.592 4.320 -0.000 0.000 0.257 128 A C -0.674 177.135 177.584 0.374 0.000 1.785 128 A CA -0.248 51.885 52.037 0.160 0.000 1.420 128 A CB -1.524 17.511 19.000 0.059 0.000 1.063 128 A HN 0.175 nan 8.150 nan 0.000 0.630 129 F N 1.015 121.181 119.950 0.361 0.000 2.515 129 F HA 0.326 4.853 4.527 0.000 0.000 0.353 129 F C 1.469 177.389 175.800 0.201 0.000 1.213 129 F CA 0.217 58.325 58.000 0.180 0.000 1.194 129 F CB 0.454 39.352 39.000 -0.171 0.000 1.488 129 F HN 0.529 nan 8.300 nan 0.000 0.619 130 A N 2.551 125.707 122.820 0.560 0.000 1.930 130 A HA 0.126 4.446 4.320 -0.000 0.000 0.215 130 A C 1.830 179.590 177.584 0.293 0.000 1.176 130 A CA 0.840 53.092 52.037 0.359 0.000 0.632 130 A CB -0.760 18.419 19.000 0.299 0.000 0.819 130 A HN 0.627 nan 8.150 nan 0.000 0.445 131 G N 0.427 109.447 108.800 0.366 0.000 2.508 131 G HA2 0.405 4.365 3.960 -0.000 0.000 0.301 131 G HA3 0.405 4.365 3.960 -0.000 0.000 0.301 131 G C 0.735 175.706 174.900 0.119 0.000 0.965 131 G CA 0.308 45.545 45.100 0.229 0.000 1.339 131 G HN 0.551 nan 8.290 nan 0.000 0.455 132 V N 1.562 121.528 119.914 0.086 0.000 2.597 132 V HA 0.172 4.292 4.120 -0.000 0.000 0.220 132 V C 1.002 177.095 176.094 -0.001 0.000 1.134 132 V CA -0.464 61.853 62.300 0.030 0.000 1.159 132 V CB -1.016 30.829 31.823 0.038 0.000 0.788 132 V HN 0.486 nan 8.190 nan 0.000 0.502 133 N N 2.707 121.412 118.700 0.009 0.000 2.030 133 N HA -0.047 4.693 4.740 -0.000 0.000 0.292 133 N C 0.604 176.106 175.510 -0.014 0.000 1.315 133 N CA 1.321 54.369 53.050 -0.004 0.000 0.810 133 N CB -0.124 38.368 38.487 0.009 0.000 1.048 133 N HN 0.848 nan 8.380 nan 0.000 0.492 134 G N 1.509 110.285 108.800 -0.040 0.000 2.178 134 G HA2 0.074 4.034 3.960 -0.000 0.000 0.276 134 G HA3 0.074 4.034 3.960 -0.000 0.000 0.276 134 G C 0.328 175.212 174.900 -0.027 0.000 1.038 134 G CA 0.308 45.375 45.100 -0.056 0.000 1.177 134 G HN 0.537 nan 8.290 nan 0.000 0.396 135 K N 1.905 122.301 120.400 -0.006 0.000 2.707 135 K HA 0.243 4.563 4.320 -0.000 0.000 0.283 135 K C 1.279 177.915 176.600 0.059 0.000 1.105 135 K CA 0.082 56.383 56.287 0.022 0.000 1.018 135 K CB 0.192 32.713 32.500 0.035 0.000 1.315 135 K HN 0.371 nan 8.250 nan 0.000 0.495 136 T N 0.465 115.048 114.554 0.050 0.000 2.624 136 T HA -0.325 4.025 4.350 -0.000 0.000 0.266 136 T C 1.511 176.311 174.700 0.167 0.000 1.050 136 T CA 1.662 63.822 62.100 0.102 0.000 1.163 136 T CB -0.266 68.644 68.868 0.069 0.000 0.861 136 T HN 0.601 nan 8.240 nan 0.000 0.443 137 K N 1.190 121.662 120.400 0.122 0.000 2.059 137 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 137 K C 2.575 179.264 176.600 0.148 0.000 1.050 137 K CA 2.189 58.549 56.287 0.123 0.000 0.927 137 K CB -0.274 32.278 32.500 0.087 0.000 0.714 137 K HN 0.666 nan 8.250 nan 0.000 0.447 138 E N 0.151 120.441 120.200 0.151 0.000 2.005 138 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 138 E C 1.912 178.667 176.600 0.259 0.000 1.010 138 E CA 1.560 58.067 56.400 0.178 0.000 0.825 138 E CB -0.402 29.388 29.700 0.150 0.000 0.769 138 E HN 0.271 nan 8.360 nan 0.000 0.456 139 F N 1.702 121.729 119.950 0.127 0.000 2.192 139 F HA -0.243 4.284 4.527 0.000 0.000 0.301 139 F C 2.081 178.054 175.800 0.289 0.000 1.079 139 F CA 0.936 59.038 58.000 0.169 0.000 1.303 139 F CB -0.139 38.870 39.000 0.013 0.000 1.024 139 F HN -0.009 nan 8.300 nan 0.000 0.494 140 L N 1.028 122.376 121.223 0.209 0.000 1.970 140 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 140 L C 2.626 179.543 176.870 0.078 0.000 1.071 140 L CA 2.306 57.235 54.840 0.149 0.000 0.751 140 L CB -1.611 40.574 42.059 0.210 0.000 0.889 140 L HN 0.183 nan 8.230 nan 0.000 0.432 141 A N -1.735 121.150 122.820 0.108 0.000 1.972 141 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 141 A C 2.187 179.809 177.584 0.063 0.000 1.169 141 A CA 1.697 53.778 52.037 0.074 0.000 0.635 141 A CB -1.478 17.572 19.000 0.082 0.000 0.810 141 A HN 0.754 nan 8.150 nan 0.000 0.446 142 W N 0.511 121.753 121.300 -0.097 0.000 2.358 142 W HA -0.101 4.559 4.660 0.000 0.000 0.303 142 W C 2.353 178.744 176.519 -0.213 0.000 1.208 142 W CA 2.081 59.354 57.345 -0.120 0.000 1.274 142 W CB -0.038 29.396 29.460 -0.043 0.000 1.138 142 W HN 0.328 nan 8.180 nan 0.000 0.515 143 A N 0.331 123.195 122.820 0.073 0.000 2.015 143 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 143 A C 1.959 179.468 177.584 -0.125 0.000 1.163 143 A CA 1.758 53.781 52.037 -0.024 0.000 0.646 143 A CB -0.867 18.076 19.000 -0.096 0.000 0.806 143 A HN 0.404 nan 8.150 nan 0.000 0.448 144 K N -0.287 120.051 120.400 -0.103 0.000 2.044 144 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 144 K C 1.954 178.448 176.600 -0.176 0.000 1.049 144 K CA 1.957 58.179 56.287 -0.108 0.000 0.927 144 K CB -0.151 32.307 32.500 -0.069 0.000 0.713 144 K HN 0.408 nan 8.250 nan 0.000 0.443 145 E N 0.008 120.051 120.200 -0.261 0.000 2.051 145 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 145 E C 1.670 178.048 176.600 -0.369 0.000 0.991 145 E CA 1.392 57.604 56.400 -0.315 0.000 0.799 145 E CB -0.193 29.263 29.700 -0.405 0.000 0.748 145 E HN 0.439 nan 8.360 nan 0.000 0.449 146 A N -0.617 121.878 122.820 -0.542 0.000 2.186 146 A HA 0.055 4.375 4.320 -0.000 0.000 0.219 146 A C 1.840 179.284 177.584 -0.233 0.000 1.159 146 A CA 1.457 53.192 52.037 -0.504 0.000 0.680 146 A CB -0.793 17.781 19.000 -0.710 0.000 0.787 146 A HN 0.438 nan 8.150 nan 0.000 0.467 147 G N -2.092 106.602 108.800 -0.176 0.000 2.157 147 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.248 147 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.248 147 G C 0.004 174.870 174.900 -0.057 0.000 0.979 147 G CA 0.201 45.238 45.100 -0.105 0.000 0.650 147 G HN 0.562 nan 8.290 nan 0.000 0.529 148 L N 1.683 122.894 121.223 -0.021 0.000 2.264 148 L HA 0.463 4.803 4.340 -0.000 0.000 0.287 148 L C 1.022 177.873 176.870 -0.032 0.000 1.039 148 L CA -0.338 54.538 54.840 0.061 0.000 0.829 148 L CB 1.056 43.281 42.059 0.277 0.000 1.211 148 L HN 0.276 nan 8.230 nan 0.000 0.427 149 D N 1.113 121.387 120.400 -0.209 0.000 2.463 149 D HA 0.113 4.753 4.640 -0.000 0.000 0.237 149 D C 1.210 177.052 176.300 -0.765 0.000 1.013 149 D CA 0.825 54.634 54.000 -0.317 0.000 0.910 149 D CB 0.788 41.457 40.800 -0.218 0.000 1.080 149 D HN 0.570 nan 8.370 nan 0.000 0.498 150 G N -0.174 108.018 108.800 -1.013 0.000 2.276 150 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.177 150 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.177 150 G C 0.816 175.321 174.900 -0.659 0.000 1.017 150 G CA 0.442 44.624 45.100 -1.531 0.000 0.750 150 G HN 0.348 nan 8.290 nan 0.000 0.506 151 S N -0.452 115.018 115.700 -0.383 0.000 2.496 151 S HA 0.309 4.779 4.470 -0.000 0.000 0.224 151 S C 0.764 175.297 174.600 -0.112 0.000 0.996 151 S CA 1.388 59.469 58.200 -0.198 0.000 0.927 151 S CB 0.080 63.195 63.200 -0.142 0.000 0.774 151 S HN 0.606 nan 8.310 nan 0.000 0.524 152 E N 0.684 120.831 120.200 -0.090 0.000 2.383 152 E HA 0.353 4.703 4.350 -0.000 0.000 0.275 152 E C -1.072 175.613 176.600 0.142 0.000 0.918 152 E CA -0.654 55.758 56.400 0.021 0.000 0.764 152 E CB 2.083 31.800 29.700 0.029 0.000 1.252 152 E HN 0.280 nan 8.360 nan 0.000 0.449 153 S N 0.321 116.118 115.700 0.161 0.000 2.549 153 S HA 0.376 4.846 4.470 -0.000 0.000 0.279 153 S C -0.063 174.669 174.600 0.221 0.000 1.321 153 S CA -0.749 57.589 58.200 0.230 0.000 1.054 153 S CB 0.629 63.908 63.200 0.131 0.000 0.899 153 S HN 0.234 nan 8.310 nan 0.000 0.497 154 V N 4.045 124.123 119.914 0.273 0.000 2.407 154 V HA 0.330 4.450 4.120 -0.000 0.000 0.291 154 V C -0.411 175.745 176.094 0.103 0.000 1.018 154 V CA -0.850 61.579 62.300 0.215 0.000 0.842 154 V CB 1.341 33.369 31.823 0.341 0.000 0.996 154 V HN 0.889 nan 8.190 nan 0.000 0.426 155 L N 6.525 127.788 121.223 0.067 0.000 2.342 155 L HA 0.471 4.811 4.340 -0.000 0.000 0.285 155 L C -0.518 176.373 176.870 0.035 0.000 1.095 155 L CA 0.161 55.012 54.840 0.018 0.000 0.843 155 L CB 0.630 42.688 42.059 -0.001 0.000 1.201 155 L HN 0.622 nan 8.230 nan 0.000 0.445 156 L N 6.242 127.465 121.223 0.001 0.000 2.276 156 L HA 0.568 4.908 4.340 -0.000 0.000 0.286 156 L C -0.773 176.079 176.870 -0.030 0.000 1.061 156 L CA 0.081 54.930 54.840 0.014 0.000 0.807 156 L CB 1.439 43.463 42.059 -0.058 0.000 1.177 156 L HN 0.400 nan 8.230 nan 0.000 0.429 157 V N 4.693 124.616 119.914 0.015 0.000 2.409 157 V HA 0.670 4.790 4.120 -0.000 0.000 0.290 157 V C -0.125 175.970 176.094 0.003 0.000 1.017 157 V CA -0.344 61.953 62.300 -0.006 0.000 0.841 157 V CB 1.435 33.268 31.823 0.017 0.000 1.003 157 V HN 0.876 nan 8.190 nan 0.000 0.426 158 T N 2.583 117.098 114.554 -0.065 0.000 2.821 158 T HA 0.542 4.892 4.350 -0.000 0.000 0.306 158 T C 0.999 175.642 174.700 -0.095 0.000 1.313 158 T CA 0.400 62.451 62.100 -0.081 0.000 1.012 158 T CB 1.959 70.689 68.868 -0.230 0.000 1.298 158 T HN 0.680 nan 8.240 nan 0.000 0.502 159 G N 1.681 110.440 108.800 -0.070 0.000 2.408 159 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.215 159 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.215 159 G C 0.741 175.578 174.900 -0.104 0.000 1.156 159 G CA 0.015 45.076 45.100 -0.065 0.000 0.793 159 G HN 0.701 nan 8.290 nan 0.000 0.535 160 N N 1.242 119.851 118.700 -0.150 0.000 2.416 160 N HA -0.014 4.726 4.740 -0.000 0.000 0.271 160 N C 0.950 176.339 175.510 -0.202 0.000 1.245 160 N CA -0.065 52.882 53.050 -0.172 0.000 0.940 160 N CB 0.531 38.892 38.487 -0.210 0.000 1.175 160 N HN 0.159 nan 8.380 nan 0.000 0.483 161 E N 3.359 123.469 120.200 -0.149 0.000 2.171 161 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 161 E C 1.550 178.046 176.600 -0.173 0.000 0.997 161 E CA 0.942 57.253 56.400 -0.148 0.000 0.810 161 E CB 0.201 29.837 29.700 -0.106 0.000 0.738 161 E HN 0.700 nan 8.360 nan 0.000 0.467 162 L N -0.034 121.087 121.223 -0.170 0.000 2.056 162 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 162 L C 2.530 179.257 176.870 -0.240 0.000 1.078 162 L CA 0.680 55.419 54.840 -0.167 0.000 0.749 162 L CB -0.381 41.601 42.059 -0.128 0.000 0.901 162 L HN -0.009 nan 8.230 nan 0.000 0.433 163 V N -0.492 119.216 119.914 -0.343 0.000 2.343 163 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 163 V C 2.622 178.419 176.094 -0.495 0.000 1.051 163 V CA 1.582 63.575 62.300 -0.512 0.000 1.036 163 V CB -0.639 30.672 31.823 -0.853 0.000 0.654 163 V HN 0.341 nan 8.190 nan 0.000 0.451 164 R N 0.376 120.640 120.500 -0.393 0.000 2.113 164 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 164 R C 2.520 178.636 176.300 -0.306 0.000 1.129 164 R CA 1.760 57.659 56.100 -0.336 0.000 0.915 164 R CB -0.666 29.490 30.300 -0.240 0.000 0.837 164 R HN 0.387 nan 8.270 nan 0.000 0.430 165 R N 0.154 120.517 120.500 -0.229 0.000 2.159 165 R HA -0.271 4.069 4.340 -0.000 0.000 0.249 165 R C 2.102 178.280 176.300 -0.204 0.000 1.136 165 R CA 1.891 57.882 56.100 -0.181 0.000 0.951 165 R CB -1.215 29.004 30.300 -0.135 0.000 0.876 165 R HN 0.383 nan 8.270 nan 0.000 0.440 166 A N 1.418 124.095 122.820 -0.240 0.000 1.827 166 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 166 A C 2.504 179.879 177.584 -0.349 0.000 1.212 166 A CA 2.251 54.156 52.037 -0.220 0.000 0.624 166 A CB -1.129 17.764 19.000 -0.178 0.000 0.853 166 A HN 0.432 nan 8.150 nan 0.000 0.450 167 A N -0.884 121.479 122.820 -0.761 0.000 2.024 167 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 167 A C 2.167 179.439 177.584 -0.521 0.000 1.164 167 A CA 2.022 53.463 52.037 -0.993 0.000 0.643 167 A CB -0.596 17.475 19.000 -1.548 0.000 0.806 167 A HN 0.604 nan 8.150 nan 0.000 0.451 168 R N 0.047 120.312 120.500 -0.392 0.000 2.136 168 R HA -0.229 4.111 4.340 -0.000 0.000 0.242 168 R C 2.134 178.307 176.300 -0.213 0.000 1.131 168 R CA 2.097 58.035 56.100 -0.270 0.000 0.937 168 R CB -0.432 29.743 30.300 -0.208 0.000 0.863 168 R HN 0.702 nan 8.270 nan 0.000 0.435 169 N N 0.113 118.709 118.700 -0.173 0.000 2.512 169 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 169 N C -0.420 175.017 175.510 -0.121 0.000 1.073 169 N CA -0.006 52.974 53.050 -0.117 0.000 0.911 169 N CB 0.088 38.530 38.487 -0.074 0.000 0.964 169 N HN 0.013 nan 8.380 nan 0.000 0.447 170 L N 2.304 123.404 121.223 -0.204 0.000 2.453 170 L HA 0.136 4.476 4.340 -0.000 0.000 0.272 170 L C -1.390 175.329 176.870 -0.252 0.000 1.182 170 L CA -1.258 53.414 54.840 -0.279 0.000 0.858 170 L CB 0.754 42.458 42.059 -0.591 0.000 1.120 170 L HN 0.055 nan 8.230 nan 0.000 0.474 171 P HA -0.010 nan 4.420 nan 0.000 0.249 171 P C 0.226 177.601 177.300 0.126 0.000 1.229 171 P CA 0.618 63.735 63.100 0.029 0.000 0.788 171 P CB -0.028 31.743 31.700 0.118 0.000 1.072 172 W N -1.577 119.748 121.300 0.041 0.000 2.499 172 W HA 0.526 5.186 4.660 0.000 0.000 0.362 172 W C -1.210 175.343 176.519 0.056 0.000 0.945 172 W CA -0.422 56.950 57.345 0.044 0.000 1.721 172 W CB 0.031 29.524 29.460 0.054 0.000 1.156 172 W HN -0.369 nan 8.180 nan 0.000 0.547 173 V N 2.480 122.226 119.914 -0.280 0.000 2.789 173 V HA 0.527 4.647 4.120 -0.000 0.000 0.311 173 V C -0.309 175.670 176.094 -0.192 0.000 1.073 173 V CA -0.945 61.181 62.300 -0.291 0.000 0.921 173 V CB 2.337 33.822 31.823 -0.564 0.000 1.009 173 V HN -0.074 nan 8.190 nan 0.000 0.426 174 V N 0.593 120.428 119.914 -0.132 0.000 2.380 174 V HA 0.541 4.661 4.120 -0.000 0.000 0.286 174 V C -0.006 176.010 176.094 -0.130 0.000 1.015 174 V CA -0.396 61.833 62.300 -0.118 0.000 0.834 174 V CB 0.962 32.740 31.823 -0.075 0.000 1.009 174 V HN 0.795 nan 8.190 nan 0.000 0.428 175 T N 4.797 119.251 114.554 -0.166 0.000 2.860 175 T HA 0.667 5.017 4.350 -0.000 0.000 0.299 175 T C -0.745 173.880 174.700 -0.124 0.000 1.045 175 T CA 0.253 62.245 62.100 -0.178 0.000 1.071 175 T CB 0.790 69.528 68.868 -0.217 0.000 0.985 175 T HN 0.873 nan 8.240 nan 0.000 0.537 176 L N 2.141 123.295 121.223 -0.116 0.000 2.830 176 L HA 0.598 4.938 4.340 -0.000 0.000 0.259 176 L C -0.598 176.229 176.870 -0.073 0.000 0.926 176 L CA -0.360 54.432 54.840 -0.081 0.000 0.993 176 L CB 0.712 42.736 42.059 -0.058 0.000 1.589 176 L HN 0.783 nan 8.230 nan 0.000 0.460 177 A N 6.107 128.890 122.820 -0.061 0.000 2.313 177 A HA 0.693 5.013 4.320 -0.000 0.000 0.261 177 A C -1.794 175.776 177.584 -0.023 0.000 1.090 177 A CA -0.460 51.548 52.037 -0.048 0.000 0.807 177 A CB -0.301 18.671 19.000 -0.045 0.000 1.055 177 A HN 0.713 nan 8.150 nan 0.000 0.492 178 P HA -0.201 nan 4.420 nan 0.000 0.215 178 P C 0.546 177.859 177.300 0.022 0.000 1.157 178 P CA 1.757 64.869 63.100 0.019 0.000 0.874 178 P CB 0.052 31.770 31.700 0.031 0.000 0.790 179 E N -0.252 119.956 120.200 0.012 0.000 2.338 179 E HA -0.017 4.333 4.350 -0.000 0.000 0.197 179 E C 2.298 178.907 176.600 0.014 0.000 1.007 179 E CA 1.162 57.573 56.400 0.017 0.000 0.849 179 E CB -1.381 28.323 29.700 0.008 0.000 0.774 179 E HN 0.329 nan 8.360 nan 0.000 0.506 180 G N 0.759 109.559 108.800 0.000 0.000 2.484 180 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.218 180 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.218 180 G C 0.592 175.495 174.900 0.004 0.000 1.130 180 G CA -0.311 44.786 45.100 -0.006 0.000 0.784 180 G HN 0.180 nan 8.290 nan 0.000 0.543 181 L N 1.547 122.774 121.223 0.007 0.000 2.693 181 L HA -0.044 4.296 4.340 -0.000 0.000 0.292 181 L C 0.032 176.917 176.870 0.026 0.000 1.243 181 L CA 0.507 55.348 54.840 0.001 0.000 0.903 181 L CB -0.101 41.954 42.059 -0.006 0.000 1.160 181 L HN 0.610 nan 8.230 nan 0.000 0.496 182 N N 0.562 119.277 118.700 0.024 0.000 2.636 182 N HA 0.243 4.983 4.740 -0.000 0.000 0.261 182 N C 0.207 175.756 175.510 0.065 0.000 1.195 182 N CA -0.502 52.583 53.050 0.059 0.000 0.902 182 N CB 1.135 39.656 38.487 0.056 0.000 1.627 182 N HN 0.081 nan 8.380 nan 0.000 0.491 183 V N -1.168 118.802 119.914 0.094 0.000 2.252 183 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 183 V C 2.051 178.204 176.094 0.100 0.000 1.056 183 V CA 1.799 64.154 62.300 0.091 0.000 1.022 183 V CB -1.457 30.434 31.823 0.114 0.000 0.641 183 V HN 0.747 nan 8.190 nan 0.000 0.445 184 Y N 2.442 122.736 120.300 -0.011 0.000 2.069 184 Y HA -0.281 4.269 4.550 0.000 0.000 0.278 184 Y C 2.379 178.267 175.900 -0.020 0.000 1.175 184 Y CA 2.342 60.426 58.100 -0.027 0.000 1.134 184 Y CB -0.734 37.690 38.460 -0.060 0.000 0.965 184 Y HN 0.306 nan 8.280 nan 0.000 0.498 185 D N -0.061 120.326 120.400 -0.022 0.000 2.117 185 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 185 D C 2.388 178.627 176.300 -0.101 0.000 0.987 185 D CA 1.421 55.353 54.000 -0.112 0.000 0.829 185 D CB -0.246 40.541 40.800 -0.021 0.000 0.961 185 D HN 0.332 nan 8.370 nan 0.000 0.460 186 I N 0.902 121.442 120.570 -0.050 0.000 2.091 186 I HA -0.228 3.942 4.170 -0.000 0.000 0.239 186 I C 2.569 178.656 176.117 -0.050 0.000 1.061 186 I CA 0.888 62.164 61.300 -0.040 0.000 1.317 186 I CB -1.201 36.785 38.000 -0.023 0.000 1.031 186 I HN -0.062 nan 8.210 nan 0.000 0.401 187 V N 1.087 120.968 119.914 -0.055 0.000 2.407 187 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 187 V C 2.667 178.697 176.094 -0.107 0.000 1.055 187 V CA 1.606 63.873 62.300 -0.055 0.000 1.049 187 V CB -0.839 30.968 31.823 -0.026 0.000 0.662 187 V HN 0.384 nan 8.190 nan 0.000 0.455 188 R N 0.773 121.141 120.500 -0.221 0.000 2.115 188 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 188 R C 1.236 177.470 176.300 -0.109 0.000 1.133 188 R CA 1.749 57.703 56.100 -0.244 0.000 0.935 188 R CB -0.983 29.098 30.300 -0.365 0.000 0.853 188 R HN 0.673 nan 8.270 nan 0.000 0.433 189 T N -0.383 114.126 114.554 -0.075 0.000 2.897 189 T HA 0.130 4.480 4.350 -0.000 0.000 0.294 189 T C 0.681 175.387 174.700 0.011 0.000 1.004 189 T CA -0.637 61.456 62.100 -0.012 0.000 1.106 189 T CB 1.739 70.613 68.868 0.009 0.000 0.949 189 T HN 0.199 nan 8.240 nan 0.000 0.520 190 E N 0.874 121.095 120.200 0.035 0.000 2.347 190 E HA -0.012 4.338 4.350 -0.000 0.000 0.196 190 E C 0.832 177.460 176.600 0.047 0.000 1.008 190 E CA 0.555 56.977 56.400 0.037 0.000 0.852 190 E CB 0.238 29.962 29.700 0.041 0.000 0.783 190 E HN 0.469 nan 8.360 nan 0.000 0.505 191 R N 0.846 121.385 120.500 0.066 0.000 2.515 191 R HA 0.350 4.690 4.340 -0.000 0.000 0.291 191 R C -1.615 174.735 176.300 0.083 0.000 1.046 191 R CA -0.420 55.728 56.100 0.079 0.000 0.914 191 R CB 1.316 31.681 30.300 0.109 0.000 1.191 191 R HN 0.003 nan 8.270 nan 0.000 0.435 192 L N 4.934 126.197 121.223 0.067 0.000 2.307 192 L HA 0.654 4.994 4.340 -0.000 0.000 0.282 192 L C -1.222 175.705 176.870 0.094 0.000 1.051 192 L CA -0.700 54.178 54.840 0.064 0.000 0.804 192 L CB 1.539 43.617 42.059 0.031 0.000 1.197 192 L HN 0.382 nan 8.230 nan 0.000 0.431 193 V N 5.910 125.896 119.914 0.120 0.000 2.777 193 V HA 0.519 4.639 4.120 -0.000 0.000 0.306 193 V C -0.404 175.796 176.094 0.177 0.000 1.112 193 V CA -0.514 61.883 62.300 0.162 0.000 0.917 193 V CB 1.970 33.931 31.823 0.231 0.000 1.018 193 V HN 0.893 nan 8.190 nan 0.000 0.426 194 M N 1.235 120.949 119.600 0.190 0.000 2.622 194 M HA 0.695 5.175 4.480 -0.000 0.000 0.276 194 M C -1.278 175.173 176.300 0.251 0.000 1.265 194 M CA -0.737 54.688 55.300 0.210 0.000 0.850 194 M CB 2.033 34.736 32.600 0.172 0.000 1.720 194 M HN 0.492 nan 8.290 nan 0.000 0.465 195 D N 0.903 121.464 120.400 0.268 0.000 2.382 195 D HA 0.257 4.897 4.640 -0.000 0.000 0.240 195 D C 0.734 177.182 176.300 0.247 0.000 1.146 195 D CA -0.124 54.043 54.000 0.279 0.000 0.897 195 D CB 1.153 42.083 40.800 0.216 0.000 1.197 195 D HN 0.762 nan 8.370 nan 0.000 0.432 196 L N 1.689 123.041 121.223 0.216 0.000 2.027 196 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 196 L C 1.837 178.857 176.870 0.250 0.000 1.074 196 L CA 0.972 55.945 54.840 0.222 0.000 0.745 196 L CB -0.356 41.792 42.059 0.148 0.000 0.898 196 L HN 0.487 nan 8.230 nan 0.000 0.433 197 D N 0.322 120.831 120.400 0.183 0.000 2.149 197 D HA -0.191 4.449 4.640 -0.000 0.000 0.198 197 D C 2.088 178.480 176.300 0.153 0.000 0.990 197 D CA 1.553 55.640 54.000 0.145 0.000 0.839 197 D CB 0.233 41.093 40.800 0.099 0.000 0.948 197 D HN 0.365 nan 8.370 nan 0.000 0.460 198 A N 0.752 123.675 122.820 0.172 0.000 1.840 198 A HA -0.158 4.162 4.320 -0.000 0.000 0.214 198 A C 2.085 179.813 177.584 0.241 0.000 1.198 198 A CA 1.182 53.318 52.037 0.165 0.000 0.608 198 A CB -1.395 17.690 19.000 0.142 0.000 0.839 198 A HN 0.370 nan 8.150 nan 0.000 0.443 199 W N 1.098 122.479 121.300 0.136 0.000 2.331 199 W HA -0.247 4.413 4.660 0.000 0.000 0.291 199 W C 2.099 178.756 176.519 0.229 0.000 1.214 199 W CA 2.235 59.706 57.345 0.210 0.000 1.228 199 W CB -0.002 29.556 29.460 0.163 0.000 1.135 199 W HN 0.593 nan 8.180 nan 0.000 0.537 200 E N -0.371 120.038 120.200 0.348 0.000 2.017 200 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 200 E C 2.014 178.599 176.600 -0.024 0.000 0.997 200 E CA 1.907 58.398 56.400 0.152 0.000 0.804 200 E CB -0.713 29.098 29.700 0.186 0.000 0.757 200 E HN 0.079 nan 8.360 nan 0.000 0.448 201 V N 0.944 120.880 119.914 0.037 0.000 3.330 201 V HA -0.136 3.984 4.120 -0.000 0.000 0.273 201 V C 1.517 177.610 176.094 -0.000 0.000 1.179 201 V CA 1.288 63.591 62.300 0.005 0.000 1.174 201 V CB -0.727 31.117 31.823 0.035 0.000 0.794 201 V HN 0.409 nan 8.190 nan 0.000 0.527 202 F N 0.190 120.021 119.950 -0.197 0.000 2.220 202 F HA 0.019 4.546 4.527 -0.000 0.000 0.290 202 F C 2.238 177.828 175.800 -0.350 0.000 1.080 202 F CA 1.400 59.240 58.000 -0.267 0.000 1.318 202 F CB -0.366 38.421 39.000 -0.356 0.000 1.063 202 F HN 0.117 nan 8.300 nan 0.000 0.498 203 Q N 0.978 120.230 119.800 -0.914 0.000 2.170 203 Q HA -0.233 4.107 4.340 -0.000 0.000 0.203 203 Q C 2.142 177.845 176.000 -0.496 0.000 0.976 203 Q CA 1.407 56.664 55.803 -0.910 0.000 0.858 203 Q CB -0.972 27.293 28.738 -0.789 0.000 0.907 203 Q HN 0.645 nan 8.270 nan 0.000 0.433 204 N N 1.288 119.801 118.700 -0.312 0.000 2.036 204 N HA -0.227 4.513 4.740 -0.000 0.000 0.195 204 N C 1.701 177.099 175.510 -0.187 0.000 1.037 204 N CA 1.397 54.336 53.050 -0.184 0.000 0.855 204 N CB 0.045 38.470 38.487 -0.103 0.000 1.033 204 N HN 0.191 nan 8.380 nan 0.000 0.423 205 R N 0.037 120.420 120.500 -0.195 0.000 2.081 205 R HA -0.001 4.339 4.340 -0.000 0.000 0.235 205 R C 0.475 176.654 176.300 -0.202 0.000 1.131 205 R CA 1.522 57.533 56.100 -0.147 0.000 0.960 205 R CB -0.207 30.051 30.300 -0.070 0.000 0.856 205 R HN 0.473 nan 8.270 nan 0.000 0.436 206 I N -3.926 116.421 120.570 -0.372 0.000 2.649 206 I HA 0.653 4.823 4.170 -0.000 0.000 0.289 206 I C -0.511 175.283 176.117 -0.539 0.000 1.222 206 I CA -0.930 60.151 61.300 -0.364 0.000 1.046 206 I CB 2.599 40.426 38.000 -0.288 0.000 1.272 206 I HN 0.017 nan 8.210 nan 0.000 0.425 207 G N 0.000 108.589 108.800 -0.351 0.000 5.446 207 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 207 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 207 G CA 0.000 44.900 45.100 -0.333 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925