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 2pcn_1_A DATA FIRST_RESID 3 DATA SEQUENCE MKTADLCDQF LDELQVCELP FQSYGGKRMF SGPIATVDVF EDNVLVREAL DATA SEQUENCE ETVPPGTVLV VDGKGSRRVA LLGDRLAQIA CERGLAGVII HGCIRDSAEI DATA SEQUENCE GAMPIGVMAI GTCPVKSKKE GKGARDVVLE FGGVRWEPGA YVYADADGVV DATA SEQUENCE VANKDLLAKN G 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.310 176.300 0.017 0.000 1.140 3 M CA 0.000 55.319 55.300 0.031 0.000 0.988 3 M CB 0.000 32.641 32.600 0.068 0.000 1.302 4 K N 3.054 123.450 120.400 -0.006 0.000 2.322 4 K HA 0.288 4.618 4.320 0.016 0.000 0.283 4 K C 1.270 177.856 176.600 -0.023 0.000 1.042 4 K CA 0.583 56.867 56.287 -0.005 0.000 0.958 4 K CB 1.519 34.014 32.500 -0.008 0.000 0.984 4 K HN 0.292 nan 8.250 nan 0.000 0.473 5 T N -0.480 114.070 114.554 -0.006 0.000 2.881 5 T HA -0.167 4.192 4.350 0.016 0.000 0.270 5 T C 1.892 176.583 174.700 -0.016 0.000 1.068 5 T CA 1.042 63.138 62.100 -0.006 0.000 1.131 5 T CB -0.108 68.772 68.868 0.021 0.000 0.871 5 T HN 0.565 nan 8.240 nan 0.000 0.479 6 A N 2.359 125.171 122.820 -0.015 0.000 1.902 6 A HA -0.109 4.220 4.320 0.016 0.000 0.217 6 A C 2.225 179.785 177.584 -0.040 0.000 1.181 6 A CA 1.681 53.705 52.037 -0.021 0.000 0.623 6 A CB -0.733 18.258 19.000 -0.016 0.000 0.818 6 A HN 0.466 nan 8.150 nan 0.000 0.443 7 D N 0.041 120.414 120.400 -0.046 0.000 2.144 7 D HA -0.075 4.575 4.640 0.016 0.000 0.200 7 D C 1.968 178.216 176.300 -0.087 0.000 0.978 7 D CA 0.908 54.867 54.000 -0.068 0.000 0.833 7 D CB -0.308 40.457 40.800 -0.058 0.000 0.961 7 D HN 0.451 nan 8.370 nan 0.000 0.470 8 L N 0.246 121.431 121.223 -0.063 0.000 2.083 8 L HA -0.163 4.187 4.340 0.016 0.000 0.209 8 L C 2.628 179.500 176.870 0.003 0.000 1.083 8 L CA 0.725 55.558 54.840 -0.011 0.000 0.752 8 L CB -0.350 41.644 42.059 -0.108 0.000 0.899 8 L HN 0.116 nan 8.230 nan 0.000 0.433 9 C N -0.178 119.106 119.300 -0.026 0.000 2.446 9 C HA -0.136 4.334 4.460 0.016 0.000 0.277 9 C C 2.417 177.367 174.990 -0.066 0.000 1.275 9 C CA 0.491 59.495 59.018 -0.024 0.000 1.727 9 C CB -0.730 26.998 27.740 -0.020 0.000 2.010 9 C HN 0.543 nan 8.230 nan 0.000 0.486 10 D N 0.286 120.628 120.400 -0.096 0.000 2.144 10 D HA -0.131 4.519 4.640 0.016 0.000 0.199 10 D C 2.291 178.465 176.300 -0.211 0.000 0.984 10 D CA 1.298 55.223 54.000 -0.125 0.000 0.834 10 D CB -0.431 40.300 40.800 -0.115 0.000 0.955 10 D HN 0.629 nan 8.370 nan 0.000 0.465 11 Q N -1.271 118.319 119.800 -0.350 0.000 2.204 11 Q HA 0.056 4.405 4.340 0.016 0.000 0.198 11 Q C 0.537 176.043 176.000 -0.824 0.000 0.946 11 Q CA 0.634 56.013 55.803 -0.707 0.000 0.859 11 Q CB 0.302 28.340 28.738 -1.167 0.000 0.946 11 Q HN 0.284 nan 8.270 nan 0.000 0.474 12 F N -0.649 119.257 119.950 -0.072 0.000 2.814 12 F HA 0.160 4.695 4.527 0.014 0.000 0.326 12 F C 0.855 176.622 175.800 -0.056 0.000 1.159 12 F CA -0.413 57.548 58.000 -0.065 0.000 1.234 12 F CB 0.184 39.136 39.000 -0.080 0.000 1.016 12 F HN -0.039 nan 8.300 nan 0.000 0.510 13 L N 1.733 122.986 121.223 0.052 0.000 2.089 13 L HA -0.265 4.084 4.340 0.016 0.000 0.213 13 L C 2.073 178.961 176.870 0.030 0.000 1.079 13 L CA 2.446 57.302 54.840 0.027 0.000 0.758 13 L CB -0.707 41.347 42.059 -0.009 0.000 0.891 13 L HN 0.353 nan 8.230 nan 0.000 0.433 14 D N -1.641 118.779 120.400 0.034 0.000 2.263 14 D HA -0.206 4.444 4.640 0.016 0.000 0.208 14 D C 1.430 177.747 176.300 0.028 0.000 0.971 14 D CA 1.446 55.460 54.000 0.024 0.000 0.867 14 D CB -0.388 40.425 40.800 0.022 0.000 0.929 14 D HN 0.589 nan 8.370 nan 0.000 0.492 15 E N -0.549 119.684 120.200 0.055 0.000 2.501 15 E HA 0.270 4.630 4.350 0.016 0.000 0.200 15 E C -0.067 176.541 176.600 0.012 0.000 1.016 15 E CA -0.217 56.201 56.400 0.030 0.000 0.921 15 E CB 0.657 30.376 29.700 0.033 0.000 1.034 15 E HN 0.334 nan 8.360 nan 0.000 0.468 16 L N 0.950 122.182 121.223 0.015 0.000 2.333 16 L HA 0.404 4.754 4.340 0.016 0.000 0.269 16 L C -0.166 176.675 176.870 -0.047 0.000 1.010 16 L CA -0.818 54.019 54.840 -0.005 0.000 0.818 16 L CB 1.961 44.034 42.059 0.023 0.000 1.306 16 L HN -0.115 nan 8.230 nan 0.000 0.430 17 Q N 1.285 121.030 119.800 -0.093 0.000 2.316 17 Q HA 0.514 4.863 4.340 0.016 0.000 0.264 17 Q C -1.323 174.590 176.000 -0.145 0.000 0.987 17 Q CA -0.661 55.052 55.803 -0.150 0.000 0.852 17 Q CB 2.971 31.553 28.738 -0.259 0.000 1.287 17 Q HN 0.323 nan 8.270 nan 0.000 0.448 18 V N 2.168 122.016 119.914 -0.110 0.000 2.347 18 V HA 0.145 4.274 4.120 0.016 0.000 0.280 18 V C -0.004 176.049 176.094 -0.068 0.000 1.021 18 V CA -0.906 61.354 62.300 -0.067 0.000 0.847 18 V CB 1.408 33.213 31.823 -0.030 0.000 0.990 18 V HN 0.918 nan 8.190 nan 0.000 0.444 19 C N 4.745 124.026 119.300 -0.032 0.000 2.634 19 C HA 0.122 4.591 4.460 0.016 0.000 0.418 19 C C 1.677 176.698 174.990 0.052 0.000 1.373 19 C CA 0.102 59.148 59.018 0.046 0.000 1.756 19 C CB -0.531 27.374 27.740 0.276 0.000 2.589 19 C HN 1.038 nan 8.230 nan 0.000 0.602 20 E N 2.420 122.635 120.200 0.025 0.000 2.447 20 E HA 0.023 4.382 4.350 0.016 0.000 0.195 20 E C 0.005 176.596 176.600 -0.015 0.000 1.028 20 E CA -0.024 56.379 56.400 0.006 0.000 0.876 20 E CB 0.169 29.868 29.700 -0.001 0.000 0.885 20 E HN 0.615 nan 8.360 nan 0.000 0.500 21 L N 3.196 124.395 121.223 -0.040 0.000 2.281 21 L HA 0.237 4.587 4.340 0.016 0.000 0.285 21 L C -2.452 174.226 176.870 -0.320 0.000 1.074 21 L CA -2.198 52.530 54.840 -0.186 0.000 0.817 21 L CB 0.405 42.304 42.059 -0.266 0.000 1.168 21 L HN -0.216 nan 8.230 nan 0.000 0.434 22 P HA 0.213 nan 4.420 nan 0.000 0.281 22 P C -1.226 175.952 177.300 -0.203 0.000 1.252 22 P CA 0.002 63.030 63.100 -0.120 0.000 0.778 22 P CB 0.569 32.247 31.700 -0.038 0.000 0.895 23 F N 0.980 120.986 119.950 0.095 0.000 2.483 23 F HA 0.343 4.875 4.527 0.008 0.000 0.329 23 F C 1.058 176.871 175.800 0.020 0.000 1.064 23 F CA -0.544 57.511 58.000 0.093 0.000 0.986 23 F CB 1.213 40.292 39.000 0.132 0.000 1.218 23 F HN 0.144 nan 8.300 nan 0.000 0.484 24 Q N 0.741 120.655 119.800 0.190 0.000 2.230 24 Q HA 0.285 4.635 4.340 0.016 0.000 0.253 24 Q C -0.553 175.281 176.000 -0.276 0.000 0.919 24 Q CA -0.449 55.272 55.803 -0.136 0.000 0.908 24 Q CB 1.888 30.435 28.738 -0.319 0.000 1.245 24 Q HN 0.556 nan 8.270 nan 0.000 0.437 25 S N 1.777 117.301 115.700 -0.293 0.000 2.438 25 S HA 0.379 4.859 4.470 0.016 0.000 0.293 25 S C -0.353 174.054 174.600 -0.320 0.000 1.141 25 S CA -0.237 57.862 58.200 -0.167 0.000 1.080 25 S CB 0.152 63.349 63.200 -0.004 0.000 0.978 25 S HN 0.499 nan 8.310 nan 0.000 0.479 26 Y N 2.770 123.102 120.300 0.052 0.000 2.444 26 Y HA 0.345 4.914 4.550 0.032 0.000 0.252 26 Y C 1.649 177.545 175.900 -0.006 0.000 1.091 26 Y CA -0.069 58.043 58.100 0.021 0.000 1.276 26 Y CB -0.143 38.322 38.460 0.009 0.000 1.170 26 Y HN 0.705 nan 8.280 nan 0.000 0.517 27 G N -0.528 108.333 108.800 0.102 0.000 2.562 27 G HA2 0.368 4.337 3.960 0.016 0.000 0.275 27 G HA3 0.368 4.337 3.960 0.016 0.000 0.275 27 G C 1.211 176.125 174.900 0.022 0.000 1.196 27 G CA -0.018 45.095 45.100 0.022 0.000 0.908 27 G HN 0.305 nan 8.290 nan 0.000 0.524 28 G N -0.609 108.194 108.800 0.005 0.000 2.471 28 G HA2 -0.023 3.947 3.960 0.016 0.000 0.219 28 G HA3 -0.023 3.947 3.960 0.016 0.000 0.219 28 G C 0.792 175.708 174.900 0.026 0.000 1.125 28 G CA 0.461 45.571 45.100 0.016 0.000 0.775 28 G HN 0.344 nan 8.290 nan 0.000 0.548 29 K N 0.329 120.741 120.400 0.020 0.000 2.213 29 K HA 0.392 4.722 4.320 0.016 0.000 0.270 29 K C 0.688 177.371 176.600 0.139 0.000 1.002 29 K CA -0.464 55.864 56.287 0.067 0.000 0.868 29 K CB 1.857 34.390 32.500 0.055 0.000 1.093 29 K HN 0.125 nan 8.250 nan 0.000 0.454 30 R N 1.186 121.779 120.500 0.155 0.000 2.254 30 R HA 0.218 4.568 4.340 0.016 0.000 0.195 30 R C 0.739 177.179 176.300 0.234 0.000 0.957 30 R CA 0.340 56.547 56.100 0.179 0.000 1.024 30 R CB 0.412 30.774 30.300 0.103 0.000 0.952 30 R HN 0.411 nan 8.270 nan 0.000 0.484 31 M N 1.358 121.101 119.600 0.239 0.000 2.253 31 M HA 0.403 4.892 4.480 0.016 0.000 0.314 31 M C -1.727 174.759 176.300 0.310 0.000 1.019 31 M CA -0.847 54.560 55.300 0.178 0.000 0.932 31 M CB 1.436 34.099 32.600 0.106 0.000 1.606 31 M HN -0.037 nan 8.290 nan 0.000 0.430 32 F N 1.735 121.725 119.950 0.068 0.000 2.719 32 F HA 0.872 5.404 4.527 0.009 0.000 0.309 32 F C -1.391 174.450 175.800 0.067 0.000 1.138 32 F CA -0.611 57.424 58.000 0.058 0.000 0.943 32 F CB 1.060 40.078 39.000 0.030 0.000 1.304 32 F HN 0.653 nan 8.300 nan 0.000 0.445 33 S N 0.483 116.278 115.700 0.159 0.000 2.611 33 S HA 0.996 5.476 4.470 0.016 0.000 0.268 33 S C -0.756 173.869 174.600 0.042 0.000 1.156 33 S CA -0.288 57.910 58.200 -0.004 0.000 0.817 33 S CB 1.253 64.452 63.200 -0.002 0.000 1.122 33 S HN 2.596 nan 8.310 nan 0.000 0.466 34 G N 0.075 108.840 108.800 -0.058 0.000 2.356 34 G HA2 0.443 4.412 3.960 0.016 0.000 0.300 34 G HA3 0.443 4.412 3.960 0.016 0.000 0.300 34 G C -3.641 171.125 174.900 -0.223 0.000 1.331 34 G CA -0.438 44.672 45.100 0.017 0.000 0.905 34 G HN 0.717 nan 8.290 nan 0.000 0.587 35 P HA 0.327 nan 4.420 nan 0.000 0.268 35 P C -0.029 177.069 177.300 -0.337 0.000 1.204 35 P CA 0.113 62.737 63.100 -0.793 0.000 0.768 35 P CB 0.908 32.218 31.700 -0.650 0.000 0.842 36 I N 2.137 122.546 120.570 -0.268 0.000 2.474 36 I HA 0.340 4.519 4.170 0.016 0.000 0.287 36 I C 0.778 176.860 176.117 -0.058 0.000 1.048 36 I CA -0.274 60.976 61.300 -0.084 0.000 1.383 36 I CB 0.961 38.972 38.000 0.019 0.000 1.412 36 I HN 0.379 nan 8.210 nan 0.000 0.531 37 A N 4.428 127.235 122.820 -0.021 0.000 2.371 37 A HA 0.747 5.077 4.320 0.016 0.000 0.311 37 A C -0.232 177.359 177.584 0.011 0.000 1.068 37 A CA -0.511 51.518 52.037 -0.013 0.000 0.744 37 A CB 1.404 20.390 19.000 -0.023 0.000 1.239 37 A HN 0.705 nan 8.150 nan 0.000 0.435 38 T N -1.115 113.453 114.554 0.024 0.000 2.918 38 T HA 0.767 5.127 4.350 0.016 0.000 0.286 38 T C -0.706 174.008 174.700 0.024 0.000 1.026 38 T CA -0.697 61.426 62.100 0.037 0.000 1.031 38 T CB 1.435 70.347 68.868 0.075 0.000 1.046 38 T HN 0.901 nan 8.240 nan 0.000 0.479 39 V N 1.768 121.693 119.914 0.019 0.000 2.668 39 V HA 0.519 4.648 4.120 0.016 0.000 0.304 39 V C -1.340 174.766 176.094 0.019 0.000 1.071 39 V CA -0.821 61.486 62.300 0.012 0.000 0.894 39 V CB 1.959 33.777 31.823 -0.009 0.000 1.008 39 V HN 1.101 nan 8.190 nan 0.000 0.425 40 D N 3.362 123.781 120.400 0.032 0.000 2.440 40 D HA 0.692 5.341 4.640 0.016 0.000 0.239 40 D C -0.517 175.808 176.300 0.042 0.000 1.084 40 D CA -0.125 53.902 54.000 0.045 0.000 0.843 40 D CB 1.757 42.595 40.800 0.063 0.000 1.097 40 D HN 0.587 nan 8.370 nan 0.000 0.531 41 V N 0.513 120.453 119.914 0.044 0.000 3.165 41 V HA 0.754 4.883 4.120 0.016 0.000 0.309 41 V C -1.491 174.692 176.094 0.148 0.000 1.267 41 V CA -1.023 61.317 62.300 0.067 0.000 1.067 41 V CB 2.067 33.901 31.823 0.018 0.000 1.082 41 V HN 0.355 nan 8.190 nan 0.000 0.451 42 F N 1.593 121.515 119.950 -0.046 0.000 2.902 42 F HA 0.562 5.097 4.527 0.014 0.000 0.368 42 F C 0.443 176.212 175.800 -0.052 0.000 1.202 42 F CA -0.535 57.433 58.000 -0.054 0.000 1.109 42 F CB 0.621 39.598 39.000 -0.038 0.000 1.418 42 F HN 0.943 nan 8.300 nan 0.000 0.527 43 E N 1.748 121.687 120.200 -0.435 0.000 2.722 43 E HA -0.262 4.097 4.350 0.016 0.000 0.265 43 E C -0.758 175.708 176.600 -0.222 0.000 1.081 43 E CA 1.108 57.260 56.400 -0.414 0.000 0.781 43 E CB -0.927 28.376 29.700 -0.661 0.000 1.372 43 E HN 0.573 nan 8.360 nan 0.000 0.423 44 D N 0.242 120.563 120.400 -0.132 0.000 2.896 44 D HA 0.153 4.803 4.640 0.016 0.000 0.241 44 D C -0.226 176.038 176.300 -0.061 0.000 1.188 44 D CA -0.516 53.437 54.000 -0.078 0.000 0.879 44 D CB 0.945 41.722 40.800 -0.038 0.000 1.553 44 D HN 0.083 nan 8.370 nan 0.000 0.515 45 N N 2.878 121.543 118.700 -0.058 0.000 2.238 45 N HA -0.005 4.744 4.740 0.016 0.000 0.235 45 N C 0.980 176.466 175.510 -0.040 0.000 1.209 45 N CA -0.123 52.896 53.050 -0.052 0.000 0.879 45 N CB 0.155 38.604 38.487 -0.063 0.000 1.136 45 N HN 0.131 nan 8.380 nan 0.000 0.517 46 V N 1.128 121.023 119.914 -0.032 0.000 2.332 46 V HA -0.152 3.978 4.120 0.016 0.000 0.248 46 V C 2.331 178.412 176.094 -0.022 0.000 1.055 46 V CA 1.462 63.747 62.300 -0.026 0.000 1.038 46 V CB -0.406 31.405 31.823 -0.020 0.000 0.651 46 V HN 0.315 nan 8.190 nan 0.000 0.450 47 L N -0.697 120.516 121.223 -0.018 0.000 2.291 47 L HA -0.079 4.271 4.340 0.016 0.000 0.214 47 L C 2.337 179.196 176.870 -0.020 0.000 1.120 47 L CA 0.565 55.397 54.840 -0.014 0.000 0.799 47 L CB -0.452 41.603 42.059 -0.006 0.000 0.925 47 L HN 0.212 nan 8.230 nan 0.000 0.446 48 V N -0.023 119.874 119.914 -0.027 0.000 2.358 48 V HA -0.264 3.866 4.120 0.016 0.000 0.246 48 V C 2.651 178.724 176.094 -0.034 0.000 1.047 48 V CA 1.836 64.116 62.300 -0.034 0.000 1.035 48 V CB -0.582 31.214 31.823 -0.046 0.000 0.658 48 V HN 0.458 nan 8.190 nan 0.000 0.452 49 R N 0.399 120.879 120.500 -0.033 0.000 2.073 49 R HA -0.180 4.170 4.340 0.016 0.000 0.234 49 R C 2.272 178.557 176.300 -0.026 0.000 1.134 49 R CA 1.954 58.035 56.100 -0.032 0.000 0.952 49 R CB -0.268 30.014 30.300 -0.031 0.000 0.850 49 R HN 0.619 nan 8.270 nan 0.000 0.433 50 E N 0.054 120.241 120.200 -0.022 0.000 2.110 50 E HA -0.203 4.156 4.350 0.016 0.000 0.193 50 E C 1.983 178.572 176.600 -0.018 0.000 0.988 50 E CA 1.133 57.522 56.400 -0.018 0.000 0.804 50 E CB -0.143 29.549 29.700 -0.014 0.000 0.745 50 E HN 0.512 nan 8.360 nan 0.000 0.458 51 A N 1.593 124.401 122.820 -0.019 0.000 1.877 51 A HA -0.141 4.188 4.320 0.016 0.000 0.216 51 A C 2.240 179.810 177.584 -0.023 0.000 1.186 51 A CA 0.999 53.025 52.037 -0.019 0.000 0.620 51 A CB -0.694 18.294 19.000 -0.019 0.000 0.822 51 A HN 0.130 nan 8.150 nan 0.000 0.443 52 L N -0.539 120.667 121.223 -0.028 0.000 2.191 52 L HA -0.192 4.157 4.340 0.016 0.000 0.212 52 L C 2.185 179.039 176.870 -0.026 0.000 1.103 52 L CA 1.434 56.255 54.840 -0.031 0.000 0.769 52 L CB -0.498 41.539 42.059 -0.037 0.000 0.908 52 L HN 0.505 nan 8.230 nan 0.000 0.438 53 E N -1.109 119.077 120.200 -0.023 0.000 2.478 53 E HA -0.069 4.290 4.350 0.016 0.000 0.194 53 E C 1.667 178.257 176.600 -0.016 0.000 1.045 53 E CA 1.165 57.553 56.400 -0.019 0.000 0.868 53 E CB 0.236 29.925 29.700 -0.018 0.000 0.885 53 E HN 0.565 nan 8.360 nan 0.000 0.505 54 T N -2.469 112.075 114.554 -0.016 0.000 2.954 54 T HA 0.106 4.466 4.350 0.016 0.000 0.252 54 T C 0.939 175.631 174.700 -0.014 0.000 0.983 54 T CA -0.049 62.043 62.100 -0.013 0.000 0.941 54 T CB -0.390 68.472 68.868 -0.011 0.000 1.141 54 T HN 0.020 nan 8.240 nan 0.000 0.500 55 V N 1.196 121.100 119.914 -0.017 0.000 2.999 55 V HA 0.463 4.592 4.120 0.016 0.000 0.307 55 V C -2.630 173.453 176.094 -0.017 0.000 1.084 55 V CA -1.928 60.361 62.300 -0.019 0.000 1.155 55 V CB -0.386 31.423 31.823 -0.023 0.000 0.975 55 V HN 0.059 nan 8.190 nan 0.000 0.490 56 P HA 0.309 nan 4.420 nan 0.000 0.269 56 P C -2.658 174.635 177.300 -0.011 0.000 1.215 56 P CA -1.037 62.055 63.100 -0.012 0.000 0.780 56 P CB -0.372 31.320 31.700 -0.013 0.000 0.898 57 P HA 0.091 nan 4.420 nan 0.000 0.269 57 P C 0.927 178.230 177.300 0.006 0.000 1.209 57 P CA 1.072 64.172 63.100 0.000 0.000 0.776 57 P CB 0.178 31.881 31.700 0.005 0.000 0.876 58 G N 0.953 109.759 108.800 0.010 0.000 2.199 58 G HA2 -0.226 3.744 3.960 0.016 0.000 0.254 58 G HA3 -0.226 3.744 3.960 0.016 0.000 0.254 58 G C 0.416 175.324 174.900 0.013 0.000 0.982 58 G CA 0.152 45.267 45.100 0.025 0.000 0.632 58 G HN 0.612 nan 8.290 nan 0.000 0.529 59 T N 0.625 115.173 114.554 -0.010 0.000 2.926 59 T HA 0.451 4.810 4.350 0.016 0.000 0.307 59 T C 0.330 175.026 174.700 -0.007 0.000 1.059 59 T CA 0.291 62.373 62.100 -0.030 0.000 1.122 59 T CB 2.195 71.041 68.868 -0.037 0.000 0.972 59 T HN 0.490 nan 8.240 nan 0.000 0.545 60 V N 4.087 123.998 119.914 -0.004 0.000 2.350 60 V HA 0.313 4.442 4.120 0.016 0.000 0.285 60 V C -0.197 175.908 176.094 0.019 0.000 1.014 60 V CA -0.801 61.528 62.300 0.049 0.000 0.831 60 V CB 1.284 33.178 31.823 0.118 0.000 1.000 60 V HN 0.636 nan 8.190 nan 0.000 0.433 61 L N 7.296 128.519 121.223 -0.001 0.000 2.313 61 L HA 0.486 4.835 4.340 0.016 0.000 0.282 61 L C -0.223 176.634 176.870 -0.023 0.000 1.092 61 L CA 0.540 55.370 54.840 -0.017 0.000 0.831 61 L CB 1.275 43.313 42.059 -0.034 0.000 1.159 61 L HN 0.434 nan 8.230 nan 0.000 0.442 62 V N 6.295 126.193 119.914 -0.027 0.000 2.370 62 V HA 0.437 4.566 4.120 0.016 0.000 0.283 62 V C -0.318 175.731 176.094 -0.075 0.000 1.023 62 V CA -0.645 61.605 62.300 -0.084 0.000 0.857 62 V CB 1.588 33.340 31.823 -0.119 0.000 0.985 62 V HN 0.501 nan 8.190 nan 0.000 0.443 63 V N 3.735 123.585 119.914 -0.107 0.000 2.409 63 V HA 0.377 4.507 4.120 0.016 0.000 0.291 63 V C -0.397 175.586 176.094 -0.185 0.000 1.020 63 V CA -0.547 61.692 62.300 -0.101 0.000 0.848 63 V CB 1.891 33.661 31.823 -0.089 0.000 0.990 63 V HN 0.886 nan 8.190 nan 0.000 0.430 64 D N 4.049 124.363 120.400 -0.142 0.000 2.428 64 D HA 0.354 5.003 4.640 0.016 0.000 0.221 64 D C 0.924 177.151 176.300 -0.122 0.000 1.123 64 D CA -0.106 53.753 54.000 -0.235 0.000 0.869 64 D CB 1.501 42.290 40.800 -0.017 0.000 1.032 64 D HN 0.634 nan 8.370 nan 0.000 0.506 65 G N 2.921 111.607 108.800 -0.190 0.000 3.371 65 G HA2 0.008 3.978 3.960 0.016 0.000 0.248 65 G HA3 0.008 3.978 3.960 0.016 0.000 0.248 65 G C 0.592 175.412 174.900 -0.133 0.000 1.161 65 G CA -0.452 44.570 45.100 -0.129 0.000 0.796 65 G HN 0.460 nan 8.290 nan 0.000 0.539 66 K N -0.880 119.404 120.400 -0.192 0.000 3.407 66 K HA -0.214 4.115 4.320 0.016 0.000 0.312 66 K C 1.454 177.768 176.600 -0.478 0.000 1.302 66 K CA 1.039 57.231 56.287 -0.158 0.000 0.931 66 K CB -2.031 30.540 32.500 0.117 0.000 1.257 66 K HN 1.398 nan 8.250 nan 0.000 0.454 67 G N 0.241 108.407 108.800 -1.056 0.000 2.168 67 G HA2 -0.363 3.606 3.960 0.016 0.000 0.257 67 G HA3 -0.363 3.606 3.960 0.016 0.000 0.257 67 G C 0.095 174.837 174.900 -0.265 0.000 0.997 67 G CA 0.952 45.586 45.100 -0.777 0.000 0.708 67 G HN 0.742 nan 8.290 nan 0.000 0.520 68 S N -0.774 114.815 115.700 -0.185 0.000 2.560 68 S HA 0.436 4.915 4.470 0.016 0.000 0.284 68 S C 1.423 175.955 174.600 -0.113 0.000 1.327 68 S CA 0.377 58.514 58.200 -0.105 0.000 1.055 68 S CB 0.477 63.583 63.200 -0.156 0.000 0.868 68 S HN 0.465 nan 8.310 nan 0.000 0.506 69 R N 2.472 122.925 120.500 -0.078 0.000 2.509 69 R HA 0.257 4.607 4.340 0.016 0.000 0.300 69 R C 1.713 177.970 176.300 -0.072 0.000 0.985 69 R CA -0.188 55.873 56.100 -0.064 0.000 1.092 69 R CB 0.276 30.556 30.300 -0.033 0.000 1.237 69 R HN 0.594 nan 8.270 nan 0.000 0.546 70 R N 0.348 120.789 120.500 -0.098 0.000 2.200 70 R HA 0.049 4.399 4.340 0.016 0.000 0.208 70 R C 0.843 177.075 176.300 -0.113 0.000 1.033 70 R CA 0.795 56.834 56.100 -0.100 0.000 1.000 70 R CB 0.465 30.695 30.300 -0.117 0.000 0.906 70 R HN 0.025 nan 8.270 nan 0.000 0.462 71 V N -4.318 115.515 119.914 -0.135 0.000 3.188 71 V HA 0.786 4.916 4.120 0.016 0.000 0.305 71 V C -1.086 174.934 176.094 -0.123 0.000 1.232 71 V CA -1.506 60.717 62.300 -0.128 0.000 1.043 71 V CB 1.805 33.537 31.823 -0.151 0.000 1.068 71 V HN -0.023 nan 8.190 nan 0.000 0.439 72 A N 1.372 124.126 122.820 -0.111 0.000 2.304 72 A HA 0.835 5.165 4.320 0.016 0.000 0.301 72 A C 0.308 177.827 177.584 -0.109 0.000 1.132 72 A CA -0.629 51.342 52.037 -0.111 0.000 0.819 72 A CB 0.993 19.928 19.000 -0.109 0.000 1.094 72 A HN 1.111 nan 8.150 nan 0.000 0.492 73 L N 0.923 122.082 121.223 -0.107 0.000 2.638 73 L HA 0.379 4.728 4.340 0.016 0.000 0.232 73 L C -0.126 176.692 176.870 -0.087 0.000 1.099 73 L CA 0.473 55.254 54.840 -0.097 0.000 0.883 73 L CB 0.208 42.209 42.059 -0.097 0.000 1.136 73 L HN 0.633 nan 8.230 nan 0.000 0.492 74 L N -0.518 120.649 121.223 -0.093 0.000 2.482 74 L HA 0.792 5.142 4.340 0.016 0.000 0.263 74 L C -0.543 176.270 176.870 -0.097 0.000 0.957 74 L CA -0.325 54.462 54.840 -0.088 0.000 0.836 74 L CB 1.995 44.003 42.059 -0.086 0.000 1.324 74 L HN -0.090 nan 8.230 nan 0.000 0.406 75 G N 1.383 110.134 108.800 -0.083 0.000 3.176 75 G HA2 0.268 4.237 3.960 0.016 0.000 0.272 75 G HA3 0.268 4.237 3.960 0.016 0.000 0.272 75 G C -0.082 174.777 174.900 -0.069 0.000 1.349 75 G CA 0.301 45.352 45.100 -0.081 0.000 0.953 75 G HN 0.679 nan 8.290 nan 0.000 0.559 76 D N -0.485 119.879 120.400 -0.060 0.000 2.178 76 D HA -0.121 4.529 4.640 0.016 0.000 0.202 76 D C 1.953 178.227 176.300 -0.044 0.000 0.974 76 D CA 0.674 54.644 54.000 -0.049 0.000 0.841 76 D CB -0.053 40.723 40.800 -0.041 0.000 0.953 76 D HN 0.397 nan 8.370 nan 0.000 0.478 77 R N -0.408 120.066 120.500 -0.043 0.000 2.073 77 R HA -0.048 4.301 4.340 0.016 0.000 0.234 77 R C 2.451 178.727 176.300 -0.040 0.000 1.134 77 R CA 0.911 56.988 56.100 -0.038 0.000 0.952 77 R CB -0.344 29.934 30.300 -0.036 0.000 0.850 77 R HN 0.163 nan 8.270 nan 0.000 0.433 78 L N 0.329 121.524 121.223 -0.046 0.000 2.093 78 L HA -0.063 4.286 4.340 0.016 0.000 0.208 78 L C 2.426 179.264 176.870 -0.052 0.000 1.085 78 L CA 1.690 56.501 54.840 -0.048 0.000 0.755 78 L CB -0.752 41.275 42.059 -0.053 0.000 0.904 78 L HN 0.184 nan 8.230 nan 0.000 0.435 79 A N -1.206 121.580 122.820 -0.057 0.000 1.930 79 A HA -0.265 4.065 4.320 0.016 0.000 0.217 79 A C 2.307 179.860 177.584 -0.052 0.000 1.175 79 A CA 1.640 53.640 52.037 -0.061 0.000 0.627 79 A CB -0.534 18.429 19.000 -0.062 0.000 0.815 79 A HN 0.511 nan 8.150 nan 0.000 0.443 80 Q N -0.271 119.503 119.800 -0.043 0.000 2.084 80 Q HA -0.144 4.206 4.340 0.016 0.000 0.202 80 Q C 1.912 177.892 176.000 -0.034 0.000 0.978 80 Q CA 1.701 57.483 55.803 -0.035 0.000 0.844 80 Q CB -0.261 28.459 28.738 -0.030 0.000 0.898 80 Q HN 0.718 nan 8.270 nan 0.000 0.426 81 I N 0.628 121.177 120.570 -0.035 0.000 2.226 81 I HA -0.279 3.900 4.170 0.016 0.000 0.245 81 I C 2.450 178.547 176.117 -0.035 0.000 1.100 81 I CA 0.974 62.255 61.300 -0.032 0.000 1.374 81 I CB -0.488 37.493 38.000 -0.032 0.000 1.057 81 I HN 0.281 nan 8.210 nan 0.000 0.413 82 A N -0.071 122.723 122.820 -0.044 0.000 1.940 82 A HA -0.242 4.087 4.320 0.016 0.000 0.219 82 A C 2.437 179.994 177.584 -0.045 0.000 1.176 82 A CA 1.954 53.961 52.037 -0.050 0.000 0.631 82 A CB -1.164 17.794 19.000 -0.069 0.000 0.814 82 A HN 0.552 nan 8.150 nan 0.000 0.446 83 C N -0.715 118.560 119.300 -0.043 0.000 2.466 83 C HA -0.041 4.428 4.460 0.016 0.000 0.278 83 C C 2.603 177.578 174.990 -0.024 0.000 1.288 83 C CA 1.002 59.999 59.018 -0.035 0.000 1.722 83 C CB -1.236 26.485 27.740 -0.033 0.000 2.017 83 C HN 0.693 nan 8.230 nan 0.000 0.488 84 E N 0.437 120.623 120.200 -0.023 0.000 2.153 84 E HA -0.155 4.204 4.350 0.016 0.000 0.194 84 E C 1.845 178.435 176.600 -0.015 0.000 0.988 84 E CA 0.847 57.237 56.400 -0.017 0.000 0.811 84 E CB -0.146 29.544 29.700 -0.017 0.000 0.746 84 E HN 0.633 nan 8.360 nan 0.000 0.466 85 R N -0.178 120.311 120.500 -0.018 0.000 2.388 85 R HA 0.134 4.483 4.340 0.016 0.000 0.247 85 R C 0.688 176.980 176.300 -0.013 0.000 0.931 85 R CA 0.415 56.506 56.100 -0.015 0.000 1.082 85 R CB 0.696 30.985 30.300 -0.017 0.000 1.135 85 R HN 0.164 nan 8.270 nan 0.000 0.525 86 G N 1.872 110.664 108.800 -0.014 0.000 2.273 86 G HA2 -0.258 3.712 3.960 0.016 0.000 0.280 86 G HA3 -0.258 3.712 3.960 0.016 0.000 0.280 86 G C -0.141 174.753 174.900 -0.010 0.000 1.047 86 G CA -0.105 44.989 45.100 -0.009 0.000 0.869 86 G HN 0.064 nan 8.290 nan 0.000 0.502 87 L N -0.632 120.578 121.223 -0.022 0.000 2.453 87 L HA 0.667 5.017 4.340 0.016 0.000 0.261 87 L C 1.854 178.709 176.870 -0.027 0.000 1.179 87 L CA 0.811 55.636 54.840 -0.025 0.000 0.813 87 L CB 0.615 42.650 42.059 -0.040 0.000 1.110 87 L HN 0.295 nan 8.230 nan 0.000 0.466 88 A N 0.899 123.716 122.820 -0.004 0.000 1.898 88 A HA 0.512 4.841 4.320 0.016 0.000 0.214 88 A C 0.924 178.451 177.584 -0.094 0.000 1.183 88 A CA 1.302 53.355 52.037 0.027 0.000 0.622 88 A CB -0.488 18.586 19.000 0.123 0.000 0.824 88 A HN 0.864 nan 8.150 nan 0.000 0.444 89 G N -3.119 105.596 108.800 -0.141 0.000 2.320 89 G HA2 0.460 4.429 3.960 0.016 0.000 0.296 89 G HA3 0.460 4.429 3.960 0.016 0.000 0.296 89 G C -1.781 172.993 174.900 -0.210 0.000 1.306 89 G CA 0.065 44.913 45.100 -0.419 0.000 0.836 89 G HN 0.650 nan 8.290 nan 0.000 0.517 90 V N 0.263 120.024 119.914 -0.255 0.000 2.760 90 V HA 0.652 4.781 4.120 0.016 0.000 0.309 90 V C -0.494 175.560 176.094 -0.067 0.000 1.077 90 V CA -0.575 61.661 62.300 -0.107 0.000 0.910 90 V CB 1.821 33.579 31.823 -0.109 0.000 1.008 90 V HN 0.691 nan 8.190 nan 0.000 0.424 91 I N 5.179 125.711 120.570 -0.062 0.000 2.410 91 I HA 0.537 4.716 4.170 0.016 0.000 0.286 91 I C -0.919 175.090 176.117 -0.180 0.000 1.009 91 I CA -0.307 60.883 61.300 -0.183 0.000 1.111 91 I CB 1.716 39.577 38.000 -0.232 0.000 1.262 91 I HN 0.436 nan 8.210 nan 0.000 0.443 92 I N 5.217 125.707 120.570 -0.133 0.000 2.418 92 I HA 0.194 4.373 4.170 0.016 0.000 0.287 92 I C -0.285 175.888 176.117 0.094 0.000 1.008 92 I CA -0.778 60.491 61.300 -0.051 0.000 1.104 92 I CB 1.458 39.437 38.000 -0.034 0.000 1.264 92 I HN 0.527 nan 8.210 nan 0.000 0.438 93 H N 5.870 124.786 119.070 -0.257 0.000 2.923 93 H HA 0.614 5.176 4.556 0.011 0.000 0.251 93 H C -0.015 175.202 175.328 -0.184 0.000 1.741 93 H CA -0.092 55.761 56.048 -0.325 0.000 1.387 93 H CB -0.270 28.832 29.762 -1.099 0.000 1.740 93 H HN 0.837 nan 8.280 nan 0.000 0.544 94 G N 0.701 109.457 108.800 -0.073 0.000 2.336 94 G HA2 0.216 4.186 3.960 0.016 0.000 0.286 94 G HA3 0.216 4.186 3.960 0.016 0.000 0.286 94 G C -1.261 173.621 174.900 -0.029 0.000 1.269 94 G CA -0.249 44.776 45.100 -0.125 0.000 0.873 94 G HN 0.515 nan 8.290 nan 0.000 0.494 95 C N -0.267 118.994 119.300 -0.065 0.000 2.407 95 C HA 0.915 5.385 4.460 0.016 0.000 0.366 95 C C 0.542 175.469 174.990 -0.106 0.000 1.213 95 C CA -0.229 58.751 59.018 -0.063 0.000 2.011 95 C CB 0.429 28.125 27.740 -0.074 0.000 2.306 95 C HN 0.844 nan 8.230 nan 0.000 0.527 96 I N -0.046 120.422 120.570 -0.171 0.000 3.239 96 I HA 0.889 5.068 4.170 0.016 0.000 0.314 96 I C -0.636 175.346 176.117 -0.226 0.000 1.126 96 I CA -0.927 60.249 61.300 -0.206 0.000 0.973 96 I CB 1.978 39.816 38.000 -0.271 0.000 1.252 96 I HN 0.908 nan 8.210 nan 0.000 0.463 97 R N -0.306 120.079 120.500 -0.191 0.000 2.846 97 R HA 0.482 4.831 4.340 0.016 0.000 0.263 97 R C -1.194 175.021 176.300 -0.143 0.000 1.080 97 R CA -0.542 55.463 56.100 -0.159 0.000 0.961 97 R CB 0.800 31.033 30.300 -0.111 0.000 1.231 97 R HN 0.710 nan 8.270 nan 0.000 0.465 98 D N 0.029 120.366 120.400 -0.106 0.000 2.800 98 D HA -0.174 4.476 4.640 0.016 0.000 0.232 98 D C 0.953 177.203 176.300 -0.084 0.000 1.137 98 D CA 1.438 55.392 54.000 -0.078 0.000 0.718 98 D CB -1.104 39.655 40.800 -0.068 0.000 1.084 98 D HN 0.674 nan 8.370 nan 0.000 0.432 99 S N -0.896 114.735 115.700 -0.114 0.000 2.399 99 S HA -0.096 4.383 4.470 0.016 0.000 0.231 99 S C 2.176 176.779 174.600 0.004 0.000 1.022 99 S CA 1.174 59.315 58.200 -0.097 0.000 0.983 99 S CB -0.026 63.085 63.200 -0.148 0.000 0.803 99 S HN 0.504 nan 8.310 nan 0.000 0.480 100 A N 2.054 124.874 122.820 -0.001 0.000 1.877 100 A HA -0.081 4.248 4.320 0.016 0.000 0.216 100 A C 2.151 179.741 177.584 0.009 0.000 1.186 100 A CA 1.730 53.776 52.037 0.015 0.000 0.620 100 A CB -0.820 18.183 19.000 0.006 0.000 0.822 100 A HN 0.540 nan 8.150 nan 0.000 0.443 101 E N 0.003 120.198 120.200 -0.007 0.000 2.106 101 E HA -0.066 4.294 4.350 0.016 0.000 0.192 101 E C 1.755 178.350 176.600 -0.009 0.000 0.984 101 E CA 1.026 57.420 56.400 -0.011 0.000 0.806 101 E CB -0.345 29.343 29.700 -0.021 0.000 0.750 101 E HN 0.687 nan 8.360 nan 0.000 0.458 102 I N 0.423 120.986 120.570 -0.012 0.000 2.394 102 I HA -0.143 4.037 4.170 0.016 0.000 0.251 102 I C 2.204 178.332 176.117 0.019 0.000 1.136 102 I CA 1.049 62.344 61.300 -0.008 0.000 1.425 102 I CB -0.362 37.626 38.000 -0.020 0.000 1.079 102 I HN 0.184 nan 8.210 nan 0.000 0.425 103 G N 0.403 109.229 108.800 0.042 0.000 2.498 103 G HA2 -0.143 3.827 3.960 0.016 0.000 0.219 103 G HA3 -0.143 3.827 3.960 0.016 0.000 0.219 103 G C 1.544 176.461 174.900 0.029 0.000 1.119 103 G CA 0.721 45.853 45.100 0.054 0.000 0.766 103 G HN 0.496 nan 8.290 nan 0.000 0.552 104 A N -0.391 122.438 122.820 0.016 0.000 2.308 104 A HA 0.603 4.932 4.320 0.016 0.000 0.217 104 A C 1.018 178.602 177.584 0.001 0.000 1.216 104 A CA -0.196 51.847 52.037 0.009 0.000 0.864 104 A CB -0.028 18.976 19.000 0.006 0.000 0.902 104 A HN 0.346 nan 8.150 nan 0.000 0.499 105 M N 1.196 120.793 119.600 -0.005 0.000 2.318 105 M HA 0.273 4.762 4.480 0.016 0.000 0.347 105 M C -2.157 174.130 176.300 -0.021 0.000 1.175 105 M CA -1.998 53.292 55.300 -0.017 0.000 1.075 105 M CB 1.532 34.115 32.600 -0.029 0.000 1.614 105 M HN -0.081 nan 8.290 nan 0.000 0.456 106 P HA 0.194 nan 4.420 nan 0.000 0.228 106 P C -0.942 176.334 177.300 -0.040 0.000 1.748 106 P CA 0.630 63.720 63.100 -0.018 0.000 0.909 106 P CB -0.156 31.540 31.700 -0.007 0.000 1.882 107 I N -1.004 119.521 120.570 -0.076 0.000 2.994 107 I HA 0.616 4.795 4.170 0.016 0.000 0.306 107 I C -0.495 175.464 176.117 -0.264 0.000 1.195 107 I CA -1.204 60.005 61.300 -0.152 0.000 1.001 107 I CB 2.661 40.573 38.000 -0.147 0.000 1.244 107 I HN -0.018 nan 8.210 nan 0.000 0.437 108 G N 4.177 112.627 108.800 -0.583 0.000 2.372 108 G HA2 0.565 4.534 3.960 0.016 0.000 0.283 108 G HA3 0.565 4.534 3.960 0.016 0.000 0.283 108 G C -1.392 172.998 174.900 -0.850 0.000 1.177 108 G CA -0.240 44.218 45.100 -1.071 0.000 0.842 108 G HN 0.396 nan 8.290 nan 0.000 0.503 109 V N 3.761 123.450 119.914 -0.375 0.000 2.532 109 V HA 0.404 4.534 4.120 0.016 0.000 0.294 109 V C -0.183 175.958 176.094 0.079 0.000 1.036 109 V CA -0.435 61.787 62.300 -0.130 0.000 0.876 109 V CB 1.424 33.232 31.823 -0.024 0.000 1.012 109 V HN 0.801 nan 8.190 nan 0.000 0.432 110 M N 3.948 123.593 119.600 0.076 0.000 2.383 110 M HA 0.910 5.400 4.480 0.016 0.000 0.325 110 M C -0.213 176.157 176.300 0.115 0.000 1.092 110 M CA -0.377 54.974 55.300 0.086 0.000 0.961 110 M CB 2.314 34.836 32.600 -0.131 0.000 1.672 110 M HN 0.767 nan 8.290 nan 0.000 0.438 111 A N 1.953 125.019 122.820 0.410 0.000 2.588 111 A HA 0.690 5.019 4.320 0.016 0.000 0.290 111 A C -0.043 177.881 177.584 0.566 0.000 1.136 111 A CA -0.801 51.520 52.037 0.473 0.000 0.681 111 A CB 0.896 20.088 19.000 0.319 0.000 1.282 111 A HN 1.046 nan 8.150 nan 0.000 0.421 112 I N -2.367 118.436 120.570 0.388 0.000 3.728 112 I HA 0.575 4.754 4.170 0.016 0.000 0.307 112 I C 0.647 176.893 176.117 0.216 0.000 1.276 112 I CA 0.552 62.002 61.300 0.251 0.000 1.285 112 I CB 0.145 38.232 38.000 0.144 0.000 1.038 112 I HN 0.975 nan 8.210 nan 0.000 0.445 113 G N 0.840 109.791 108.800 0.252 0.000 2.320 113 G HA2 0.412 4.381 3.960 0.016 0.000 0.296 113 G HA3 0.412 4.381 3.960 0.016 0.000 0.296 113 G C -1.052 173.878 174.900 0.049 0.000 1.306 113 G CA -0.027 45.190 45.100 0.196 0.000 0.836 113 G HN 0.239 nan 8.290 nan 0.000 0.517 114 T N -2.915 111.636 114.554 -0.005 0.000 2.912 114 T HA 0.681 5.040 4.350 0.016 0.000 0.288 114 T C -0.762 173.896 174.700 -0.070 0.000 1.030 114 T CA -0.628 61.404 62.100 -0.114 0.000 1.020 114 T CB 1.688 70.479 68.868 -0.129 0.000 1.056 114 T HN 1.892 nan 8.240 nan 0.000 0.480 115 C N 4.517 123.763 119.300 -0.091 0.000 2.871 115 C HA 0.603 5.073 4.460 0.016 0.000 0.378 115 C C -1.900 173.043 174.990 -0.077 0.000 1.052 115 C CA -1.456 57.519 59.018 -0.072 0.000 1.250 115 C CB 1.603 29.299 27.740 -0.075 0.000 1.689 115 C HN 0.816 nan 8.230 nan 0.000 0.506 116 P HA 0.017 nan 4.420 nan 0.000 0.229 116 P C 0.385 177.650 177.300 -0.059 0.000 1.160 116 P CA 0.772 63.837 63.100 -0.059 0.000 0.777 116 P CB 0.138 31.811 31.700 -0.045 0.000 0.814 117 V N 3.720 123.597 119.914 -0.062 0.000 2.555 117 V HA 0.070 4.200 4.120 0.016 0.000 0.286 117 V C 1.124 177.175 176.094 -0.073 0.000 1.044 117 V CA -0.677 61.585 62.300 -0.063 0.000 1.026 117 V CB 0.306 32.090 31.823 -0.064 0.000 0.981 117 V HN 0.150 nan 8.190 nan 0.000 0.480 118 K N 4.195 124.555 120.400 -0.067 0.000 2.319 118 K HA 0.200 4.530 4.320 0.016 0.000 0.265 118 K C 0.199 176.751 176.600 -0.081 0.000 1.000 118 K CA 0.032 56.277 56.287 -0.070 0.000 0.943 118 K CB 0.547 33.012 32.500 -0.058 0.000 0.950 118 K HN 0.710 nan 8.250 nan 0.000 0.485 119 S N 1.399 117.047 115.700 -0.088 0.000 2.645 119 S HA 0.295 4.775 4.470 0.016 0.000 0.266 119 S C -0.060 174.488 174.600 -0.086 0.000 1.258 119 S CA -0.755 57.383 58.200 -0.103 0.000 0.990 119 S CB 0.737 63.871 63.200 -0.111 0.000 0.967 119 S HN 0.521 nan 8.310 nan 0.000 0.556 120 K N 0.555 120.898 120.400 -0.094 0.000 2.336 120 K HA 0.157 4.487 4.320 0.016 0.000 0.262 120 K C -0.013 176.554 176.600 -0.055 0.000 0.992 120 K CA -0.154 56.091 56.287 -0.070 0.000 0.927 120 K CB 0.243 32.700 32.500 -0.071 0.000 0.956 120 K HN 0.446 nan 8.250 nan 0.000 0.495 121 K N 2.680 123.056 120.400 -0.041 0.000 3.237 121 K HA 0.097 4.427 4.320 0.016 0.000 0.197 121 K C -0.266 176.320 176.600 -0.023 0.000 1.133 121 K CA 0.083 56.350 56.287 -0.033 0.000 0.944 121 K CB 0.773 33.255 32.500 -0.031 0.000 0.952 121 K HN 0.585 nan 8.250 nan 0.000 0.515 122 E N -0.398 119.790 120.200 -0.020 0.000 2.415 122 E HA 0.068 4.428 4.350 0.016 0.000 0.197 122 E C 0.789 177.385 176.600 -0.006 0.000 1.007 122 E CA 0.351 56.745 56.400 -0.011 0.000 0.890 122 E CB 0.456 30.153 29.700 -0.006 0.000 0.891 122 E HN 0.533 nan 8.360 nan 0.000 0.496 123 G N 2.342 111.138 108.800 -0.007 0.000 2.141 123 G HA2 -0.287 3.683 3.960 0.016 0.000 0.242 123 G HA3 -0.287 3.683 3.960 0.016 0.000 0.242 123 G C 0.017 174.920 174.900 0.005 0.000 0.982 123 G CA 0.086 45.184 45.100 -0.003 0.000 0.662 123 G HN 0.120 nan 8.290 nan 0.000 0.527 124 K N 0.274 120.681 120.400 0.012 0.000 2.258 124 K HA 0.558 4.887 4.320 0.016 0.000 0.264 124 K C 0.927 177.546 176.600 0.030 0.000 1.007 124 K CA 0.618 56.920 56.287 0.025 0.000 0.941 124 K CB 1.028 33.553 32.500 0.040 0.000 0.966 124 K HN 1.417 nan 8.250 nan 0.000 0.480 125 G N -0.204 108.616 108.800 0.034 0.000 2.373 125 G HA2 0.287 4.257 3.960 0.016 0.000 0.634 125 G HA3 0.287 4.257 3.960 0.016 0.000 0.634 125 G C -1.743 173.172 174.900 0.026 0.000 1.267 125 G CA -0.559 44.563 45.100 0.036 0.000 1.008 125 G HN 0.809 nan 8.290 nan 0.000 0.497 126 A N -0.577 122.259 122.820 0.027 0.000 2.574 126 A HA 0.920 5.250 4.320 0.016 0.000 0.297 126 A C -0.233 177.364 177.584 0.023 0.000 1.062 126 A CA -0.343 51.708 52.037 0.023 0.000 0.686 126 A CB 1.551 20.567 19.000 0.026 0.000 1.285 126 A HN 0.956 nan 8.150 nan 0.000 0.403 127 R N 0.737 121.248 120.500 0.018 0.000 2.758 127 R HA 0.562 4.912 4.340 0.016 0.000 0.265 127 R C -0.842 175.471 176.300 0.021 0.000 1.016 127 R CA -0.556 55.553 56.100 0.016 0.000 1.040 127 R CB 0.691 30.996 30.300 0.008 0.000 1.152 127 R HN 0.758 nan 8.270 nan 0.000 0.503 128 D N -0.368 120.045 120.400 0.023 0.000 2.837 128 D HA -0.138 4.511 4.640 0.016 0.000 0.230 128 D C -0.028 176.293 176.300 0.035 0.000 1.152 128 D CA 1.143 55.158 54.000 0.025 0.000 0.736 128 D CB -1.577 39.232 40.800 0.015 0.000 1.084 128 D HN 0.271 nan 8.370 nan 0.000 0.429 129 V N -4.058 115.884 119.914 0.047 0.000 3.093 129 V HA 0.681 4.811 4.120 0.016 0.000 0.320 129 V C 0.820 176.962 176.094 0.080 0.000 1.093 129 V CA -1.031 61.302 62.300 0.055 0.000 1.016 129 V CB 2.205 34.061 31.823 0.054 0.000 1.096 129 V HN -0.123 nan 8.190 nan 0.000 0.452 130 V N 3.142 123.106 119.914 0.083 0.000 2.508 130 V HA 0.309 4.439 4.120 0.016 0.000 0.281 130 V C 0.272 176.457 176.094 0.151 0.000 1.041 130 V CA -0.042 62.325 62.300 0.111 0.000 1.016 130 V CB 0.565 32.438 31.823 0.083 0.000 0.984 130 V HN 0.685 nan 8.190 nan 0.000 0.478 131 L N 4.911 126.270 121.223 0.227 0.000 2.344 131 L HA 0.642 4.991 4.340 0.016 0.000 0.272 131 L C 0.041 177.129 176.870 0.362 0.000 1.035 131 L CA -0.489 54.530 54.840 0.299 0.000 0.807 131 L CB 1.288 43.543 42.059 0.328 0.000 1.237 131 L HN 0.599 nan 8.230 nan 0.000 0.442 132 E N 2.878 123.298 120.200 0.368 0.000 2.373 132 E HA 0.466 4.826 4.350 0.016 0.000 0.251 132 E C -1.569 175.258 176.600 0.378 0.000 0.923 132 E CA -0.291 56.284 56.400 0.291 0.000 0.798 132 E CB 1.586 31.391 29.700 0.175 0.000 1.303 132 E HN 0.423 nan 8.360 nan 0.000 0.412 133 F N -1.328 118.793 119.950 0.286 0.000 2.719 133 F HA 0.619 5.153 4.527 0.012 0.000 0.309 133 F C 0.689 176.603 175.800 0.191 0.000 1.138 133 F CA -0.517 57.549 58.000 0.110 0.000 0.943 133 F CB 0.671 39.584 39.000 -0.145 0.000 1.304 133 F HN 0.347 nan 8.300 nan 0.000 0.445 134 G N 0.306 109.225 108.800 0.199 0.000 2.203 134 G HA2 0.207 4.177 3.960 0.016 0.000 0.263 134 G HA3 0.207 4.177 3.960 0.016 0.000 0.263 134 G C 1.245 176.164 174.900 0.031 0.000 1.012 134 G CA 0.994 46.166 45.100 0.121 0.000 0.749 134 G HN 2.802 nan 8.290 nan 0.000 0.512 135 G N -3.073 105.736 108.800 0.015 0.000 2.153 135 G HA2 0.031 4.000 3.960 0.016 0.000 0.252 135 G HA3 0.031 4.000 3.960 0.016 0.000 0.252 135 G C 0.271 175.102 174.900 -0.114 0.000 0.994 135 G CA 0.726 45.807 45.100 -0.031 0.000 0.698 135 G HN 1.682 nan 8.290 nan 0.000 0.521 136 V N -0.110 119.690 119.914 -0.190 0.000 2.823 136 V HA 0.653 4.782 4.120 0.016 0.000 0.312 136 V C 0.473 176.291 176.094 -0.460 0.000 1.072 136 V CA -1.078 60.949 62.300 -0.456 0.000 0.937 136 V CB 2.051 33.322 31.823 -0.920 0.000 1.013 136 V HN 0.376 nan 8.190 nan 0.000 0.430 137 R N 2.628 122.873 120.500 -0.425 0.000 2.215 137 R HA 0.324 4.673 4.340 0.016 0.000 0.336 137 R C -1.857 174.268 176.300 -0.292 0.000 0.996 137 R CA -0.486 55.491 56.100 -0.205 0.000 0.847 137 R CB 0.619 30.855 30.300 -0.108 0.000 1.127 137 R HN 0.685 nan 8.270 nan 0.000 0.465 138 W N 4.141 125.375 121.300 -0.110 0.000 2.311 138 W HA 0.327 4.994 4.660 0.012 0.000 0.317 138 W C -0.132 176.371 176.519 -0.027 0.000 1.065 138 W CA -0.595 56.703 57.345 -0.077 0.000 1.364 138 W CB 0.788 30.200 29.460 -0.079 0.000 1.233 138 W HN 0.358 nan 8.180 nan 0.000 0.409 139 E N 3.947 124.222 120.200 0.125 0.000 2.191 139 E HA 0.337 4.696 4.350 0.016 0.000 0.274 139 E C -2.251 174.386 176.600 0.062 0.000 0.948 139 E CA -2.139 54.309 56.400 0.080 0.000 0.802 139 E CB 1.356 31.075 29.700 0.032 0.000 1.137 139 E HN -0.040 nan 8.360 nan 0.000 0.397 140 P HA -0.002 nan 4.420 nan 0.000 0.265 140 P C 0.592 177.883 177.300 -0.015 0.000 1.193 140 P CA 0.850 63.959 63.100 0.015 0.000 0.765 140 P CB 0.586 32.295 31.700 0.016 0.000 0.823 141 G N 1.456 110.218 108.800 -0.063 0.000 2.241 141 G HA2 -0.208 3.761 3.960 0.016 0.000 0.244 141 G HA3 -0.208 3.761 3.960 0.016 0.000 0.244 141 G C 0.543 175.368 174.900 -0.125 0.000 0.998 141 G CA 0.074 45.117 45.100 -0.095 0.000 0.621 141 G HN 0.842 nan 8.290 nan 0.000 0.519 142 A N -0.626 122.147 122.820 -0.077 0.000 2.327 142 A HA 0.679 5.009 4.320 0.016 0.000 0.255 142 A C -0.278 177.217 177.584 -0.149 0.000 1.099 142 A CA 0.146 52.165 52.037 -0.030 0.000 0.801 142 A CB 0.379 19.378 19.000 -0.002 0.000 1.062 142 A HN 0.792 nan 8.150 nan 0.000 0.496 143 Y N -1.160 119.095 120.300 -0.074 0.000 2.364 143 Y HA 0.496 5.055 4.550 0.015 0.000 0.340 143 Y C 0.128 175.866 175.900 -0.269 0.000 0.975 143 Y CA -0.231 57.756 58.100 -0.188 0.000 1.089 143 Y CB 2.088 40.423 38.460 -0.208 0.000 1.192 143 Y HN 0.495 nan 8.280 nan 0.000 0.454 144 V N 5.363 125.138 119.914 -0.232 0.000 2.555 144 V HA 0.559 4.688 4.120 0.016 0.000 0.302 144 V C -1.814 174.015 176.094 -0.441 0.000 1.038 144 V CA -0.809 61.379 62.300 -0.186 0.000 0.887 144 V CB 1.289 33.144 31.823 0.054 0.000 0.991 144 V HN 0.652 nan 8.190 nan 0.000 0.434 145 Y N 4.642 124.938 120.300 -0.006 0.000 2.350 145 Y HA 0.834 5.392 4.550 0.014 0.000 0.338 145 Y C 0.291 176.091 175.900 -0.167 0.000 0.961 145 Y CA -0.284 57.772 58.100 -0.073 0.000 1.100 145 Y CB 2.176 40.619 38.460 -0.027 0.000 1.179 145 Y HN 0.863 nan 8.280 nan 0.000 0.454 146 A N 2.775 125.444 122.820 -0.252 0.000 2.435 146 A HA 0.888 5.217 4.320 0.016 0.000 0.304 146 A C -1.265 176.146 177.584 -0.288 0.000 1.064 146 A CA -0.450 51.361 52.037 -0.376 0.000 0.727 146 A CB 1.635 20.126 19.000 -0.848 0.000 1.284 146 A HN 0.755 nan 8.150 nan 0.000 0.415 147 D N -0.628 119.704 120.400 -0.114 0.000 2.851 147 D HA 0.465 5.115 4.640 0.016 0.000 0.339 147 D C 0.668 176.986 176.300 0.030 0.000 1.347 147 D CA 0.199 54.188 54.000 -0.019 0.000 0.888 147 D CB 0.601 41.404 40.800 0.006 0.000 1.431 147 D HN 0.749 nan 8.370 nan 0.000 0.509 148 A N -0.437 122.409 122.820 0.044 0.000 2.076 148 A HA -0.130 4.200 4.320 0.016 0.000 0.220 148 A C 1.242 178.853 177.584 0.046 0.000 1.160 148 A CA 1.929 53.995 52.037 0.048 0.000 0.653 148 A CB -0.663 18.361 19.000 0.040 0.000 0.801 148 A HN 0.504 nan 8.150 nan 0.000 0.455 149 D N -1.534 118.890 120.400 0.040 0.000 2.327 149 D HA 0.334 4.983 4.640 0.016 0.000 0.205 149 D C 1.106 177.439 176.300 0.055 0.000 0.989 149 D CA 1.366 55.390 54.000 0.039 0.000 0.873 149 D CB 0.584 41.400 40.800 0.026 0.000 0.955 149 D HN 0.517 nan 8.370 nan 0.000 0.515 150 G N -0.855 107.986 108.800 0.068 0.000 2.344 150 G HA2 0.321 4.291 3.960 0.016 0.000 0.282 150 G HA3 0.321 4.291 3.960 0.016 0.000 0.282 150 G C -1.947 173.016 174.900 0.105 0.000 1.281 150 G CA -0.556 44.606 45.100 0.103 0.000 0.877 150 G HN -0.049 nan 8.290 nan 0.000 0.494 151 V N 0.456 120.457 119.914 0.144 0.000 2.623 151 V HA 0.725 4.854 4.120 0.016 0.000 0.304 151 V C -0.029 176.125 176.094 0.101 0.000 1.054 151 V CA -0.404 61.980 62.300 0.141 0.000 0.882 151 V CB 1.283 33.274 31.823 0.281 0.000 1.002 151 V HN 1.632 nan 8.190 nan 0.000 0.424 152 V N 2.836 122.801 119.914 0.084 0.000 2.823 152 V HA 0.917 5.046 4.120 0.016 0.000 0.312 152 V C -0.850 175.278 176.094 0.057 0.000 1.072 152 V CA -0.761 61.566 62.300 0.045 0.000 0.937 152 V CB 2.078 33.942 31.823 0.069 0.000 1.013 152 V HN 0.505 nan 8.190 nan 0.000 0.430 153 V N 2.989 122.865 119.914 -0.063 0.000 2.540 153 V HA 0.928 5.058 4.120 0.016 0.000 0.302 153 V C 0.449 176.536 176.094 -0.013 0.000 1.035 153 V CA 0.145 62.397 62.300 -0.080 0.000 0.873 153 V CB 1.403 33.020 31.823 -0.344 0.000 0.992 153 V HN 1.464 nan 8.190 nan 0.000 0.428 154 A N 2.998 125.868 122.820 0.083 0.000 2.354 154 A HA 0.572 4.902 4.320 0.016 0.000 0.321 154 A C 0.370 177.994 177.584 0.067 0.000 1.125 154 A CA -0.709 51.372 52.037 0.072 0.000 0.799 154 A CB 0.879 19.952 19.000 0.122 0.000 1.293 154 A HN 0.853 nan 8.150 nan 0.000 0.452 155 N N -0.370 118.349 118.700 0.032 0.000 2.449 155 N HA 0.067 4.816 4.740 0.016 0.000 0.191 155 N C -0.636 174.929 175.510 0.092 0.000 1.161 155 N CA 0.428 53.502 53.050 0.041 0.000 0.863 155 N CB 0.035 38.527 38.487 0.008 0.000 0.980 155 N HN 0.604 nan 8.380 nan 0.000 0.458 156 K N -1.419 119.055 120.400 0.123 0.000 2.658 156 K HA 0.147 4.476 4.320 0.016 0.000 0.293 156 K C -1.769 174.770 176.600 -0.102 0.000 1.026 156 K CA -0.878 55.488 56.287 0.133 0.000 0.871 156 K CB 0.281 32.791 32.500 0.017 0.000 1.524 156 K HN -0.300 nan 8.250 nan 0.000 0.400 157 D N 1.402 121.498 120.400 -0.507 0.000 2.389 157 D HA 0.057 4.706 4.640 0.016 0.000 0.263 157 D C 0.416 176.473 176.300 -0.404 0.000 1.255 157 D CA 0.135 53.605 54.000 -0.884 0.000 0.914 157 D CB 0.479 40.748 40.800 -0.886 0.000 1.116 157 D HN 0.614 nan 8.370 nan 0.000 0.502 158 L N 3.596 124.620 121.223 -0.331 0.000 2.478 158 L HA -0.035 4.314 4.340 0.016 0.000 0.223 158 L C 1.646 178.278 176.870 -0.397 0.000 1.140 158 L CA 0.417 54.940 54.840 -0.528 0.000 0.842 158 L CB 0.053 41.617 42.059 -0.825 0.000 0.953 158 L HN 0.418 nan 8.230 nan 0.000 0.452 159 L N -0.844 120.243 121.223 -0.226 0.000 2.818 159 L HA 0.282 4.632 4.340 0.016 0.000 0.243 159 L C 1.321 178.136 176.870 -0.092 0.000 1.185 159 L CA -0.044 54.729 54.840 -0.112 0.000 0.988 159 L CB 0.159 42.188 42.059 -0.050 0.000 1.292 159 L HN 0.090 nan 8.230 nan 0.000 0.519 160 A N -0.057 122.684 122.820 -0.130 0.000 2.600 160 A HA 0.195 4.524 4.320 0.016 0.000 0.252 160 A C 0.604 178.138 177.584 -0.082 0.000 1.200 160 A CA -0.362 51.620 52.037 -0.092 0.000 0.981 160 A CB 0.275 19.212 19.000 -0.104 0.000 1.207 160 A HN 0.266 nan 8.150 nan 0.000 0.577 161 K N -0.130 120.207 120.400 -0.105 0.000 2.098 161 K HA 0.529 4.858 4.320 0.016 0.000 0.244 161 K C 0.116 176.693 176.600 -0.037 0.000 1.014 161 K CA 0.085 56.322 56.287 -0.082 0.000 0.917 161 K CB 0.446 32.869 32.500 -0.129 0.000 1.072 161 K HN 0.135 nan 8.250 nan 0.000 0.477 162 N N -1.684 117.004 118.700 -0.020 0.000 2.008 162 N HA 0.194 4.943 4.740 0.016 0.000 0.228 162 N C -0.076 175.439 175.510 0.009 0.000 1.375 162 N CA 0.054 53.104 53.050 0.001 0.000 0.856 162 N CB 1.532 40.019 38.487 -0.001 0.000 1.096 162 N HN 0.929 nan 8.380 nan 0.000 0.489 163 G N 0.000 108.800 108.800 0.000 0.000 5.446 163 G HA2 0.000 3.969 3.960 0.016 0.000 0.244 163 G HA3 0.000 3.969 3.960 0.016 0.000 0.244 163 G CA 0.000 45.104 45.100 0.006 0.000 0.502 163 G HN 0.000 nan 8.290 nan 0.000 0.925