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 3f9k_1_Y DATA FIRST_RESID 4 DATA SEQUENCE KIEPAQEEHE KYHSNVKELS HKFGIPNLVA RQIVNSCAQC QQKGEAIHGQ DATA SEQUENCE VNAELGTWQM DCTHLEGKII IVAVHVASGF IEAEVIPQES GRQTALFLLK DATA SEQUENCE LASRWPITHL HTDNGANFTS QEVKMVAWWI GIEQSFGVPY NPQSQGVVEA DATA SEQUENCE MNHHLKNQIS RIREQANTIE TIVLMAVHCM NFKRRGGIGD MTPSERLINM DATA SEQUENCE ITTE 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.559 176.600 -0.068 0.000 0.988 4 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 4 K CB 0.000 32.532 32.500 0.054 0.000 1.064 5 I N -1.069 119.456 120.570 -0.075 0.000 2.617 5 I HA -0.008 4.167 4.170 0.008 0.000 0.256 5 I C 1.350 177.372 176.117 -0.158 0.000 1.167 5 I CA 1.121 62.352 61.300 -0.116 0.000 1.469 5 I CB -0.437 37.519 38.000 -0.073 0.000 1.098 5 I HN 0.133 nan 8.210 nan 0.000 0.436 6 E N 2.067 122.196 120.200 -0.118 0.000 2.017 6 E HA -0.117 4.238 4.350 0.008 0.000 0.193 6 E C 0.037 176.541 176.600 -0.159 0.000 0.997 6 E CA 1.665 58.001 56.400 -0.108 0.000 0.804 6 E CB -1.764 27.899 29.700 -0.061 0.000 0.757 6 E HN 0.408 nan 8.360 nan 0.000 0.448 7 P HA -0.130 nan 4.420 nan 0.000 0.217 7 P C 1.123 178.046 177.300 -0.628 0.000 1.148 7 P CA 2.074 65.039 63.100 -0.224 0.000 0.828 7 P CB -0.065 31.593 31.700 -0.070 0.000 0.783 8 A N -0.671 121.591 122.820 -0.930 0.000 1.898 8 A HA -0.200 4.125 4.320 0.008 0.000 0.214 8 A C 2.377 179.736 177.584 -0.374 0.000 1.183 8 A CA 1.385 52.780 52.037 -1.071 0.000 0.622 8 A CB -1.283 17.242 19.000 -0.792 0.000 0.824 8 A HN 0.149 nan 8.150 nan 0.000 0.444 9 Q N -0.452 119.201 119.800 -0.246 0.000 2.124 9 Q HA -0.214 4.131 4.340 0.008 0.000 0.202 9 Q C 2.032 177.986 176.000 -0.077 0.000 0.977 9 Q CA 1.814 57.543 55.803 -0.123 0.000 0.850 9 Q CB -0.122 28.553 28.738 -0.106 0.000 0.901 9 Q HN 0.782 nan 8.270 nan 0.000 0.429 10 E N -0.209 119.929 120.200 -0.103 0.000 2.106 10 E HA -0.239 4.116 4.350 0.008 0.000 0.192 10 E C 1.771 178.347 176.600 -0.039 0.000 0.984 10 E CA 1.187 57.547 56.400 -0.066 0.000 0.806 10 E CB 0.098 29.766 29.700 -0.052 0.000 0.750 10 E HN 0.314 nan 8.360 nan 0.000 0.458 11 E N -0.274 119.934 120.200 0.013 0.000 2.077 11 E HA -0.238 4.117 4.350 0.008 0.000 0.193 11 E C 1.857 178.543 176.600 0.143 0.000 0.989 11 E CA 1.771 58.284 56.400 0.188 0.000 0.800 11 E CB -0.257 29.696 29.700 0.422 0.000 0.746 11 E HN 0.355 nan 8.360 nan 0.000 0.452 12 H N -0.108 118.956 119.070 -0.010 0.000 2.395 12 H HA 0.065 4.626 4.556 0.008 0.000 0.299 12 H C 1.943 177.077 175.328 -0.323 0.000 1.070 12 H CA 1.641 57.642 56.048 -0.079 0.000 1.356 12 H CB 0.041 29.765 29.762 -0.063 0.000 1.401 12 H HN 0.274 nan 8.280 nan 0.000 0.524 13 E N 0.176 120.291 120.200 -0.141 0.000 2.219 13 E HA -0.228 4.127 4.350 0.008 0.000 0.198 13 E C 1.884 178.275 176.600 -0.349 0.000 0.998 13 E CA 1.167 57.423 56.400 -0.240 0.000 0.818 13 E CB 0.099 29.732 29.700 -0.112 0.000 0.741 13 E HN 0.452 nan 8.360 nan 0.000 0.477 14 K N -1.171 119.014 120.400 -0.357 0.000 2.172 14 K HA -0.031 4.294 4.320 0.008 0.000 0.203 14 K C 1.232 177.576 176.600 -0.426 0.000 1.040 14 K CA 0.698 56.707 56.287 -0.462 0.000 0.974 14 K CB 0.190 32.256 32.500 -0.723 0.000 0.857 14 K HN 0.109 nan 8.250 nan 0.000 0.464 15 Y N -0.926 119.355 120.300 -0.032 0.000 2.462 15 Y HA 0.227 4.782 4.550 0.008 0.000 0.253 15 Y C -0.146 175.780 175.900 0.044 0.000 1.095 15 Y CA -0.087 58.049 58.100 0.061 0.000 1.283 15 Y CB 0.364 38.881 38.460 0.095 0.000 1.138 15 Y HN 0.145 nan 8.280 nan 0.000 0.522 16 H N -0.636 118.297 119.070 -0.229 0.000 2.886 16 H HA -0.147 4.414 4.556 0.009 0.000 0.294 16 H C -0.003 175.153 175.328 -0.287 0.000 1.246 16 H CA 0.421 56.028 56.048 -0.735 0.000 1.142 16 H CB -1.665 27.854 29.762 -0.406 0.000 1.358 16 H HN 0.174 nan 8.280 nan 0.000 0.406 17 S N 2.155 117.896 115.700 0.069 0.000 2.702 17 S HA -0.052 4.423 4.470 0.008 0.000 0.314 17 S C 1.250 176.031 174.600 0.301 0.000 1.244 17 S CA 0.443 58.773 58.200 0.217 0.000 1.058 17 S CB 0.464 63.835 63.200 0.286 0.000 0.783 17 S HN 0.570 nan 8.310 nan 0.000 0.503 18 N N 2.601 121.432 118.700 0.218 0.000 2.263 18 N HA 0.039 4.785 4.740 0.008 0.000 0.239 18 N C 1.134 176.756 175.510 0.188 0.000 1.317 18 N CA -0.467 52.708 53.050 0.208 0.000 0.909 18 N CB -0.221 38.353 38.487 0.146 0.000 1.171 18 N HN 0.201 nan 8.380 nan 0.000 0.492 19 V N 0.547 120.545 119.914 0.140 0.000 2.233 19 V HA -0.237 3.888 4.120 0.008 0.000 0.247 19 V C 2.419 178.579 176.094 0.110 0.000 1.050 19 V CA 2.056 64.421 62.300 0.108 0.000 1.010 19 V CB -0.812 31.054 31.823 0.072 0.000 0.637 19 V HN 0.677 nan 8.190 nan 0.000 0.444 20 K N -0.405 120.049 120.400 0.089 0.000 2.103 20 K HA -0.257 4.068 4.320 0.008 0.000 0.207 20 K C 2.178 178.843 176.600 0.108 0.000 1.048 20 K CA 1.754 58.087 56.287 0.078 0.000 0.930 20 K CB -0.157 32.360 32.500 0.028 0.000 0.716 20 K HN 0.484 nan 8.250 nan 0.000 0.444 21 E N 1.475 121.742 120.200 0.111 0.000 2.028 21 E HA -0.138 4.217 4.350 0.008 0.000 0.191 21 E C 1.836 178.565 176.600 0.215 0.000 0.988 21 E CA 1.205 57.682 56.400 0.128 0.000 0.799 21 E CB -0.336 29.431 29.700 0.112 0.000 0.755 21 E HN 0.173 nan 8.360 nan 0.000 0.447 22 L N 0.177 121.554 121.223 0.257 0.000 1.990 22 L HA -0.232 4.113 4.340 0.008 0.000 0.213 22 L C 2.730 179.807 176.870 0.344 0.000 1.072 22 L CA 1.668 56.729 54.840 0.368 0.000 0.755 22 L CB -0.782 41.438 42.059 0.267 0.000 0.889 22 L HN 0.217 nan 8.230 nan 0.000 0.432 23 S N -1.424 114.407 115.700 0.219 0.000 2.359 23 S HA -0.270 4.205 4.470 0.008 0.000 0.224 23 S C 2.099 176.797 174.600 0.163 0.000 1.035 23 S CA 1.453 59.753 58.200 0.167 0.000 1.018 23 S CB -0.359 62.913 63.200 0.119 0.000 0.876 23 S HN 0.514 nan 8.310 nan 0.000 0.448 24 H N 0.979 120.091 119.070 0.070 0.000 2.299 24 H HA -0.039 4.522 4.556 0.009 0.000 0.302 24 H C 2.250 177.570 175.328 -0.012 0.000 1.078 24 H CA 2.096 58.159 56.048 0.025 0.000 1.323 24 H CB -0.384 29.383 29.762 0.008 0.000 1.381 24 H HN 0.342 nan 8.280 nan 0.000 0.498 25 K N 0.232 120.698 120.400 0.110 0.000 2.057 25 K HA -0.127 4.198 4.320 0.008 0.000 0.207 25 K C 1.431 177.777 176.600 -0.422 0.000 1.049 25 K CA 1.788 57.961 56.287 -0.190 0.000 0.931 25 K CB -0.420 31.876 32.500 -0.341 0.000 0.714 25 K HN 0.235 nan 8.250 nan 0.000 0.440 26 F N -0.525 119.442 119.950 0.030 0.000 2.678 26 F HA 0.347 4.879 4.527 0.008 0.000 0.305 26 F C 1.252 177.047 175.800 -0.008 0.000 1.090 26 F CA 0.058 58.067 58.000 0.016 0.000 1.272 26 F CB 0.742 39.763 39.000 0.036 0.000 1.060 26 F HN 0.219 nan 8.300 nan 0.000 0.576 27 G N 2.133 110.984 108.800 0.086 0.000 2.212 27 G HA2 -0.347 3.618 3.960 0.008 0.000 0.267 27 G HA3 -0.347 3.618 3.960 0.008 0.000 0.267 27 G C 0.476 175.418 174.900 0.069 0.000 1.002 27 G CA 0.548 45.670 45.100 0.037 0.000 0.729 27 G HN 0.529 nan 8.290 nan 0.000 0.517 28 I N 0.110 120.748 120.570 0.114 0.000 2.519 28 I HA 0.499 4.674 4.170 0.008 0.000 0.287 28 I C -1.726 174.427 176.117 0.060 0.000 1.047 28 I CA -2.233 59.115 61.300 0.081 0.000 1.381 28 I CB 1.165 39.214 38.000 0.081 0.000 1.417 28 I HN -0.113 nan 8.210 nan 0.000 0.540 29 P HA 0.090 nan 4.420 nan 0.000 0.268 29 P C -0.142 177.178 177.300 0.033 0.000 1.208 29 P CA 0.183 63.301 63.100 0.030 0.000 0.777 29 P CB 0.446 32.157 31.700 0.018 0.000 0.875 30 N N 1.040 119.759 118.700 0.031 0.000 2.149 30 N HA -0.181 4.564 4.740 0.008 0.000 0.188 30 N C 1.407 176.931 175.510 0.023 0.000 1.019 30 N CA 0.966 54.036 53.050 0.033 0.000 0.857 30 N CB -0.552 37.953 38.487 0.029 0.000 0.997 30 N HN 0.289 nan 8.380 nan 0.000 0.426 31 L N -0.071 121.161 121.223 0.015 0.000 2.027 31 L HA -0.051 4.294 4.340 0.008 0.000 0.206 31 L C 1.822 178.692 176.870 0.000 0.000 1.074 31 L CA 1.370 56.215 54.840 0.007 0.000 0.745 31 L CB -0.654 41.407 42.059 0.005 0.000 0.898 31 L HN 0.012 nan 8.230 nan 0.000 0.433 32 V N 0.340 120.255 119.914 0.000 0.000 2.392 32 V HA -0.297 3.828 4.120 0.008 0.000 0.249 32 V C 2.831 178.913 176.094 -0.019 0.000 1.059 32 V CA 1.591 63.885 62.300 -0.011 0.000 1.051 32 V CB -1.772 30.046 31.823 -0.008 0.000 0.658 32 V HN 0.606 nan 8.190 nan 0.000 0.455 33 A N 0.101 122.922 122.820 0.002 0.000 1.877 33 A HA -0.249 4.076 4.320 0.008 0.000 0.216 33 A C 2.444 180.016 177.584 -0.019 0.000 1.186 33 A CA 2.033 54.074 52.037 0.006 0.000 0.620 33 A CB -0.595 18.436 19.000 0.051 0.000 0.822 33 A HN 0.455 nan 8.150 nan 0.000 0.443 34 R N -0.537 119.960 120.500 -0.005 0.000 2.105 34 R HA -0.183 4.162 4.340 0.008 0.000 0.239 34 R C 2.360 178.640 176.300 -0.033 0.000 1.135 34 R CA 1.812 57.906 56.100 -0.010 0.000 0.967 34 R CB -0.246 30.056 30.300 0.004 0.000 0.861 34 R HN 0.722 nan 8.270 nan 0.000 0.442 35 Q N -0.087 119.691 119.800 -0.036 0.000 2.119 35 Q HA -0.128 4.217 4.340 0.008 0.000 0.201 35 Q C 2.138 178.092 176.000 -0.077 0.000 0.972 35 Q CA 1.471 57.247 55.803 -0.044 0.000 0.847 35 Q CB -0.024 28.692 28.738 -0.035 0.000 0.903 35 Q HN 0.405 nan 8.270 nan 0.000 0.433 36 I N -0.040 120.464 120.570 -0.110 0.000 2.179 36 I HA -0.277 3.898 4.170 0.008 0.000 0.242 36 I C 2.106 178.050 176.117 -0.288 0.000 1.088 36 I CA 0.990 62.179 61.300 -0.186 0.000 1.357 36 I CB -0.228 37.647 38.000 -0.209 0.000 1.051 36 I HN 0.056 nan 8.210 nan 0.000 0.409 37 V N 0.990 120.730 119.914 -0.289 0.000 2.427 37 V HA -0.231 3.894 4.120 0.008 0.000 0.248 37 V C 2.063 178.104 176.094 -0.088 0.000 1.051 37 V CA 1.673 63.816 62.300 -0.262 0.000 1.048 37 V CB -0.917 30.849 31.823 -0.095 0.000 0.666 37 V HN 0.445 nan 8.190 nan 0.000 0.456 38 N N 0.659 119.324 118.700 -0.060 0.000 2.223 38 N HA -0.117 4.628 4.740 0.008 0.000 0.185 38 N C 1.874 177.374 175.510 -0.018 0.000 1.016 38 N CA 1.726 54.762 53.050 -0.022 0.000 0.863 38 N CB -0.308 38.168 38.487 -0.018 0.000 0.983 38 N HN 0.454 nan 8.380 nan 0.000 0.429 39 S N -0.468 115.208 115.700 -0.041 0.000 2.603 39 S HA 0.041 4.516 4.470 0.008 0.000 0.220 39 S C 0.870 175.470 174.600 -0.001 0.000 0.967 39 S CA -0.258 57.927 58.200 -0.025 0.000 0.920 39 S CB -0.038 63.137 63.200 -0.041 0.000 0.773 39 S HN 0.385 nan 8.310 nan 0.000 0.529 40 C N 2.950 122.258 119.300 0.013 0.000 2.373 40 C HA 0.708 5.173 4.460 0.008 0.000 0.354 40 C C 1.841 176.902 174.990 0.119 0.000 1.249 40 C CA -0.605 58.475 59.018 0.103 0.000 1.784 40 C CB -0.653 27.224 27.740 0.229 0.000 2.408 40 C HN 0.529 nan 8.230 nan 0.000 0.542 41 A N 4.255 127.139 122.820 0.108 0.000 1.865 41 A HA -0.182 4.143 4.320 0.008 0.000 0.217 41 A C 2.011 179.647 177.584 0.088 0.000 1.191 41 A CA 1.911 53.997 52.037 0.082 0.000 0.623 41 A CB -0.571 18.468 19.000 0.066 0.000 0.826 41 A HN 0.915 nan 8.150 nan 0.000 0.444 42 Q N -0.990 118.883 119.800 0.121 0.000 2.124 42 Q HA -0.107 4.238 4.340 0.008 0.000 0.202 42 Q C 2.025 178.045 176.000 0.033 0.000 0.977 42 Q CA 1.678 57.510 55.803 0.049 0.000 0.850 42 Q CB -0.786 27.940 28.738 -0.021 0.000 0.901 42 Q HN 0.712 nan 8.270 nan 0.000 0.429 43 C N 0.361 119.736 119.300 0.126 0.000 2.472 43 C HA 0.024 4.489 4.460 0.008 0.000 0.278 43 C C 0.760 175.801 174.990 0.085 0.000 1.447 43 C CA -0.531 58.563 59.018 0.127 0.000 1.773 43 C CB -0.779 27.118 27.740 0.261 0.000 1.793 43 C HN 0.402 nan 8.230 nan 0.000 0.544 44 Q N 0.536 120.378 119.800 0.070 0.000 2.361 44 Q HA 0.117 4.462 4.340 0.008 0.000 0.276 44 Q C 0.504 176.527 176.000 0.039 0.000 1.022 44 Q CA 0.760 56.593 55.803 0.051 0.000 0.898 44 Q CB 0.002 28.766 28.738 0.043 0.000 1.246 44 Q HN 0.495 nan 8.270 nan 0.000 0.410 45 Q N 0.314 120.138 119.800 0.039 0.000 2.457 45 Q HA -0.270 4.075 4.340 0.008 0.000 0.283 45 Q C -0.938 175.087 176.000 0.041 0.000 1.234 45 Q CA 1.014 56.839 55.803 0.037 0.000 0.877 45 Q CB -0.827 27.928 28.738 0.029 0.000 1.250 45 Q HN 0.403 nan 8.270 nan 0.000 0.481 46 K N -0.852 119.577 120.400 0.049 0.000 2.422 46 K HA 0.620 4.946 4.320 0.008 0.000 0.251 46 K C 0.039 176.688 176.600 0.081 0.000 0.933 46 K CA -0.168 56.152 56.287 0.054 0.000 0.798 46 K CB 1.859 34.374 32.500 0.025 0.000 1.238 46 K HN 0.147 nan 8.250 nan 0.000 0.428 47 G N 0.498 109.369 108.800 0.119 0.000 2.504 47 G HA2 0.469 4.434 3.960 0.008 0.000 0.288 47 G HA3 0.469 4.434 3.960 0.008 0.000 0.288 47 G C -0.484 174.506 174.900 0.150 0.000 1.182 47 G CA -0.387 44.799 45.100 0.143 0.000 0.894 47 G HN 0.657 nan 8.290 nan 0.000 0.521 48 E N -0.869 119.398 120.200 0.111 0.000 2.373 48 E HA 0.608 4.963 4.350 0.008 0.000 0.263 48 E C 0.655 177.224 176.600 -0.052 0.000 1.073 48 E CA -0.133 56.299 56.400 0.053 0.000 0.894 48 E CB 0.861 30.597 29.700 0.061 0.000 1.008 48 E HN 1.216 nan 8.360 nan 0.000 0.420 49 A N 0.518 123.180 122.820 -0.262 0.000 2.250 49 A HA 0.685 5.010 4.320 0.008 0.000 0.283 49 A C 0.660 177.847 177.584 -0.662 0.000 1.206 49 A CA 0.162 51.739 52.037 -0.767 0.000 0.840 49 A CB -0.013 18.617 19.000 -0.617 0.000 1.220 49 A HN 1.374 nan 8.150 nan 0.000 0.505 50 I N -3.401 116.746 120.570 -0.705 0.000 2.566 50 I HA 0.675 4.850 4.170 0.008 0.000 0.303 50 I C 0.153 175.960 176.117 -0.517 0.000 0.983 50 I CA -0.368 60.681 61.300 -0.419 0.000 1.235 50 I CB 1.313 39.181 38.000 -0.219 0.000 1.386 50 I HN 0.752 nan 8.210 nan 0.000 0.494 51 H N 2.944 121.944 119.070 -0.118 0.000 2.772 51 H HA 0.513 5.074 4.556 0.008 0.000 0.222 51 H C 0.442 175.710 175.328 -0.101 0.000 1.135 51 H CA 0.375 56.360 56.048 -0.105 0.000 1.513 51 H CB 0.194 29.901 29.762 -0.091 0.000 1.377 51 H HN 0.735 nan 8.280 nan 0.000 0.524 52 G N -0.447 108.385 108.800 0.053 0.000 2.644 52 G HA2 0.474 4.439 3.960 0.008 0.000 0.300 52 G HA3 0.474 4.439 3.960 0.008 0.000 0.300 52 G C -0.845 174.026 174.900 -0.048 0.000 1.395 52 G CA -0.281 44.805 45.100 -0.024 0.000 0.964 52 G HN 0.532 nan 8.290 nan 0.000 0.511 53 Q N 1.715 121.467 119.800 -0.081 0.000 2.844 53 Q HA 0.431 4.776 4.340 0.008 0.000 0.235 53 Q C 0.971 176.912 176.000 -0.099 0.000 1.336 53 Q CA -0.171 55.581 55.803 -0.085 0.000 1.026 53 Q CB 0.241 28.922 28.738 -0.096 0.000 1.513 53 Q HN 1.837 nan 8.270 nan 0.000 0.577 54 V N -1.475 118.393 119.914 -0.077 0.000 2.588 54 V HA 0.432 4.557 4.120 0.008 0.000 0.329 54 V C 0.620 176.671 176.094 -0.071 0.000 1.688 54 V CA 1.008 63.263 62.300 -0.075 0.000 1.686 54 V CB -1.393 30.395 31.823 -0.057 0.000 1.383 54 V HN 0.775 nan 8.190 nan 0.000 0.492 55 N N 0.241 118.891 118.700 -0.084 0.000 2.008 55 N HA 0.640 5.386 4.740 0.008 0.000 0.228 55 N C 0.792 176.246 175.510 -0.094 0.000 1.375 55 N CA 0.383 53.388 53.050 -0.076 0.000 0.856 55 N CB 0.480 38.927 38.487 -0.066 0.000 1.096 55 N HN 1.107 nan 8.380 nan 0.000 0.489 56 A N 0.410 123.157 122.820 -0.122 0.000 2.332 56 A HA 0.644 4.969 4.320 0.008 0.000 0.258 56 A C 0.719 178.219 177.584 -0.139 0.000 1.087 56 A CA 0.599 52.547 52.037 -0.148 0.000 0.802 56 A CB -0.402 18.480 19.000 -0.197 0.000 1.042 56 A HN 0.992 nan 8.150 nan 0.000 0.489 57 E N 0.119 120.242 120.200 -0.128 0.000 2.373 57 E HA 0.374 4.729 4.350 0.008 0.000 0.263 57 E C 0.768 177.330 176.600 -0.063 0.000 1.073 57 E CA 0.053 56.405 56.400 -0.080 0.000 0.894 57 E CB 0.311 29.974 29.700 -0.061 0.000 1.008 57 E HN 1.412 nan 8.360 nan 0.000 0.420 58 L N 1.617 122.842 121.223 0.005 0.000 2.187 58 L HA 0.062 4.407 4.340 0.008 0.000 0.213 58 L C 2.020 179.013 176.870 0.205 0.000 1.100 58 L CA 2.787 57.687 54.840 0.101 0.000 0.765 58 L CB -0.231 41.876 42.059 0.080 0.000 0.904 58 L HN 0.673 nan 8.230 nan 0.000 0.437 59 G N -1.538 107.355 108.800 0.154 0.000 3.284 59 G HA2 0.081 4.046 3.960 0.008 0.000 0.236 59 G HA3 0.081 4.046 3.960 0.008 0.000 0.236 59 G C 0.207 175.300 174.900 0.320 0.000 1.158 59 G CA 0.118 45.376 45.100 0.264 0.000 0.774 59 G HN 0.328 nan 8.290 nan 0.000 0.545 60 T N 1.194 115.818 114.554 0.117 0.000 2.728 60 T HA 0.386 4.741 4.350 0.008 0.000 0.296 60 T C -1.104 173.573 174.700 -0.039 0.000 0.940 60 T CA -0.058 62.102 62.100 0.099 0.000 1.013 60 T CB 0.770 69.610 68.868 -0.047 0.000 0.912 60 T HN 0.267 nan 8.240 nan 0.000 0.484 61 W N 1.819 123.175 121.300 0.094 0.000 2.844 61 W HA 0.524 5.189 4.660 0.008 0.000 0.340 61 W C -0.011 176.552 176.519 0.073 0.000 1.093 61 W CA -0.863 56.531 57.345 0.080 0.000 1.212 61 W CB 1.430 30.951 29.460 0.101 0.000 1.422 61 W HN 0.440 nan 8.180 nan 0.000 0.515 62 Q N 2.549 122.527 119.800 0.296 0.000 2.365 62 Q HA 0.713 5.058 4.340 0.008 0.000 0.269 62 Q C -1.025 175.096 176.000 0.201 0.000 1.061 62 Q CA -1.158 54.769 55.803 0.205 0.000 0.816 62 Q CB 3.209 32.051 28.738 0.174 0.000 1.325 62 Q HN 0.506 nan 8.270 nan 0.000 0.446 63 M N 1.688 121.326 119.600 0.063 0.000 2.457 63 M HA 0.477 4.962 4.480 0.008 0.000 0.300 63 M C -2.000 174.224 176.300 -0.126 0.000 1.141 63 M CA -0.305 55.038 55.300 0.071 0.000 0.901 63 M CB 2.089 34.764 32.600 0.125 0.000 1.687 63 M HN 0.691 nan 8.290 nan 0.000 0.449 64 D N 1.596 122.066 120.400 0.116 0.000 2.665 64 D HA 0.562 5.207 4.640 0.008 0.000 0.287 64 D C -1.981 174.499 176.300 0.299 0.000 1.266 64 D CA -0.152 53.971 54.000 0.205 0.000 0.830 64 D CB 2.277 43.144 40.800 0.112 0.000 1.356 64 D HN 0.736 nan 8.370 nan 0.000 0.437 65 C N 0.372 119.827 119.300 0.258 0.000 2.455 65 C HA 0.876 5.341 4.460 0.008 0.000 0.320 65 C C -0.089 174.862 174.990 -0.065 0.000 1.226 65 C CA -0.374 58.666 59.018 0.036 0.000 1.569 65 C CB 1.157 28.877 27.740 -0.034 0.000 2.200 65 C HN 0.518 nan 8.230 nan 0.000 0.491 66 T N 0.956 115.394 114.554 -0.193 0.000 2.901 66 T HA 0.625 4.980 4.350 0.008 0.000 0.293 66 T C -1.443 173.029 174.700 -0.380 0.000 1.084 66 T CA -0.346 61.656 62.100 -0.163 0.000 1.008 66 T CB 0.832 69.686 68.868 -0.023 0.000 1.170 66 T HN 0.791 nan 8.240 nan 0.000 0.509 67 H N 1.216 120.294 119.070 0.014 0.000 2.622 67 H HA 0.788 5.349 4.556 0.008 0.000 0.363 67 H C -0.749 174.580 175.328 0.002 0.000 1.151 67 H CA -0.782 55.268 56.048 0.004 0.000 1.184 67 H CB 1.639 31.403 29.762 0.004 0.000 1.643 67 H HN 0.351 nan 8.280 nan 0.000 0.531 68 L N 1.867 123.152 121.223 0.103 0.000 2.562 68 L HA 0.217 4.562 4.340 0.008 0.000 0.266 68 L C -0.683 176.214 176.870 0.044 0.000 0.949 68 L CA -0.475 54.398 54.840 0.055 0.000 0.879 68 L CB 1.316 43.389 42.059 0.022 0.000 1.278 68 L HN 0.936 nan 8.230 nan 0.000 0.404 69 E N 3.159 123.380 120.200 0.036 0.000 2.269 69 E HA -0.260 4.095 4.350 0.008 0.000 0.223 69 E C 0.953 177.569 176.600 0.028 0.000 1.244 69 E CA 0.727 57.142 56.400 0.024 0.000 0.713 69 E CB -1.140 28.569 29.700 0.016 0.000 1.178 69 E HN 1.152 nan 8.360 nan 0.000 0.370 70 G N -0.306 108.518 108.800 0.040 0.000 2.166 70 G HA2 -0.379 3.586 3.960 0.008 0.000 0.260 70 G HA3 -0.379 3.586 3.960 0.008 0.000 0.260 70 G C 0.177 175.109 174.900 0.054 0.000 0.986 70 G CA 1.086 46.211 45.100 0.041 0.000 0.683 70 G HN 0.207 nan 8.290 nan 0.000 0.527 71 K N -0.302 120.132 120.400 0.056 0.000 2.156 71 K HA 0.753 5.078 4.320 0.008 0.000 0.254 71 K C 0.415 177.038 176.600 0.037 0.000 0.950 71 K CA -0.765 55.545 56.287 0.037 0.000 0.849 71 K CB 1.119 33.626 32.500 0.012 0.000 1.100 71 K HN 0.187 nan 8.250 nan 0.000 0.434 72 I N 4.220 124.787 120.570 -0.005 0.000 2.304 72 I HA 0.319 4.494 4.170 0.008 0.000 0.291 72 I C -0.312 175.718 176.117 -0.145 0.000 1.018 72 I CA -0.399 60.838 61.300 -0.105 0.000 1.260 72 I CB 0.626 38.580 38.000 -0.077 0.000 1.390 72 I HN 0.315 nan 8.210 nan 0.000 0.475 73 I N 7.358 127.811 120.570 -0.196 0.000 2.339 73 I HA 0.386 4.561 4.170 0.008 0.000 0.290 73 I C -0.144 175.856 176.117 -0.195 0.000 0.994 73 I CA -0.498 60.705 61.300 -0.162 0.000 1.191 73 I CB 1.819 39.757 38.000 -0.103 0.000 1.343 73 I HN 0.510 nan 8.210 nan 0.000 0.458 74 I N 7.302 127.712 120.570 -0.267 0.000 2.396 74 I HA 0.460 4.635 4.170 0.008 0.000 0.292 74 I C -0.853 175.099 176.117 -0.275 0.000 0.999 74 I CA -0.402 60.705 61.300 -0.322 0.000 1.310 74 I CB 1.177 38.825 38.000 -0.586 0.000 1.404 74 I HN 0.244 nan 8.210 nan 0.000 0.496 75 V N 6.865 126.772 119.914 -0.011 0.000 2.709 75 V HA 0.767 4.892 4.120 0.008 0.000 0.308 75 V C -0.408 175.891 176.094 0.343 0.000 1.062 75 V CA -0.568 61.824 62.300 0.153 0.000 0.901 75 V CB 1.595 33.482 31.823 0.108 0.000 1.003 75 V HN 0.822 nan 8.190 nan 0.000 0.425 76 A N 4.034 127.131 122.820 0.463 0.000 2.356 76 A HA 0.911 5.236 4.320 0.008 0.000 0.310 76 A C -1.128 176.748 177.584 0.486 0.000 1.075 76 A CA -0.563 51.782 52.037 0.514 0.000 0.746 76 A CB 1.818 21.153 19.000 0.558 0.000 1.221 76 A HN 0.740 nan 8.150 nan 0.000 0.443 77 V N 3.082 123.228 119.914 0.388 0.000 2.448 77 V HA 0.305 4.430 4.120 0.008 0.000 0.295 77 V C 0.158 176.183 176.094 -0.115 0.000 1.025 77 V CA -0.612 61.778 62.300 0.151 0.000 0.859 77 V CB 1.563 33.412 31.823 0.044 0.000 0.988 77 V HN 0.958 nan 8.190 nan 0.000 0.431 78 H N 4.109 122.738 119.070 -0.735 0.000 3.089 78 H HA 0.187 4.748 4.556 0.009 0.000 0.262 78 H C 0.785 175.754 175.328 -0.598 0.000 1.160 78 H CA -0.156 55.102 56.048 -1.316 0.000 1.482 78 H CB 1.492 30.280 29.762 -1.623 0.000 1.511 78 H HN 0.542 nan 8.280 nan 0.000 0.483 79 V N 5.298 124.771 119.914 -0.735 0.000 2.282 79 V HA -0.341 3.784 4.120 0.008 0.000 0.249 79 V C 2.660 178.484 176.094 -0.450 0.000 1.057 79 V CA 2.205 64.242 62.300 -0.439 0.000 1.032 79 V CB -1.003 30.647 31.823 -0.289 0.000 0.645 79 V HN 0.863 nan 8.190 nan 0.000 0.447 80 A N -0.029 122.381 122.820 -0.683 0.000 2.019 80 A HA -0.146 4.179 4.320 0.008 0.000 0.219 80 A C 2.366 179.814 177.584 -0.227 0.000 1.164 80 A CA 2.232 54.025 52.037 -0.407 0.000 0.644 80 A CB -0.345 18.430 19.000 -0.375 0.000 0.805 80 A HN 0.727 nan 8.150 nan 0.000 0.449 81 S N -3.853 111.734 115.700 -0.188 0.000 2.593 81 S HA 0.422 4.897 4.470 0.008 0.000 0.235 81 S C 1.383 175.962 174.600 -0.036 0.000 1.059 81 S CA 1.161 59.347 58.200 -0.023 0.000 0.953 81 S CB 0.114 63.364 63.200 0.083 0.000 0.897 81 S HN 1.892 nan 8.310 nan 0.000 0.507 82 G N 1.201 109.946 108.800 -0.092 0.000 2.143 82 G HA2 -0.282 3.683 3.960 0.008 0.000 0.249 82 G HA3 -0.282 3.683 3.960 0.008 0.000 0.249 82 G C -0.122 174.731 174.900 -0.079 0.000 0.981 82 G CA 0.112 45.147 45.100 -0.108 0.000 0.665 82 G HN 0.682 nan 8.290 nan 0.000 0.528 83 F N 1.934 121.764 119.950 -0.201 0.000 2.529 83 F HA 0.570 5.102 4.527 0.008 0.000 0.365 83 F C 0.870 176.599 175.800 -0.118 0.000 1.102 83 F CA -0.035 57.840 58.000 -0.208 0.000 1.271 83 F CB 0.356 39.152 39.000 -0.341 0.000 1.120 83 F HN 0.380 nan 8.300 nan 0.000 0.579 84 I N 2.899 123.157 120.570 -0.520 0.000 2.785 84 I HA 0.600 4.775 4.170 0.008 0.000 0.302 84 I C -1.401 174.640 176.117 -0.126 0.000 1.069 84 I CA -0.782 60.428 61.300 -0.150 0.000 1.045 84 I CB 2.301 40.260 38.000 -0.069 0.000 1.236 84 I HN 0.420 nan 8.210 nan 0.000 0.429 85 E N 3.695 124.040 120.200 0.242 0.000 2.248 85 E HA 0.767 5.122 4.350 0.008 0.000 0.267 85 E C -1.237 175.606 176.600 0.405 0.000 0.877 85 E CA -0.963 55.645 56.400 0.347 0.000 0.759 85 E CB 2.477 32.455 29.700 0.465 0.000 1.182 85 E HN 0.897 nan 8.360 nan 0.000 0.418 86 A N 2.519 125.527 122.820 0.314 0.000 2.594 86 A HA 0.704 5.029 4.320 0.008 0.000 0.295 86 A C -1.153 176.494 177.584 0.105 0.000 1.071 86 A CA -0.591 51.548 52.037 0.171 0.000 0.685 86 A CB 2.251 21.300 19.000 0.081 0.000 1.285 86 A HN 0.606 nan 8.150 nan 0.000 0.405 87 E N 0.470 120.626 120.200 -0.074 0.000 2.380 87 E HA 0.487 4.842 4.350 0.008 0.000 0.281 87 E C -1.841 174.678 176.600 -0.136 0.000 0.999 87 E CA -0.608 55.753 56.400 -0.065 0.000 0.800 87 E CB 2.088 31.772 29.700 -0.027 0.000 1.228 87 E HN 0.527 nan 8.360 nan 0.000 0.436 88 V N 4.759 124.632 119.914 -0.069 0.000 2.461 88 V HA 0.317 4.442 4.120 0.008 0.000 0.275 88 V C 0.373 176.422 176.094 -0.075 0.000 1.047 88 V CA -0.183 62.074 62.300 -0.073 0.000 0.955 88 V CB 0.443 32.246 31.823 -0.034 0.000 0.988 88 V HN 0.458 nan 8.190 nan 0.000 0.471 89 I N 4.030 124.543 120.570 -0.095 0.000 2.493 89 I HA 0.543 4.718 4.170 0.008 0.000 0.298 89 I C -1.515 174.574 176.117 -0.046 0.000 0.998 89 I CA -2.304 58.951 61.300 -0.074 0.000 1.137 89 I CB 1.963 39.901 38.000 -0.104 0.000 1.310 89 I HN 0.327 nan 8.210 nan 0.000 0.445 90 P HA -0.121 nan 4.420 nan 0.000 0.214 90 P C -0.087 177.203 177.300 -0.016 0.000 1.163 90 P CA 1.617 64.707 63.100 -0.017 0.000 0.883 90 P CB 0.156 31.849 31.700 -0.011 0.000 0.788 91 Q N -1.534 118.252 119.800 -0.023 0.000 2.433 91 Q HA 0.356 4.701 4.340 0.008 0.000 0.279 91 Q C -0.257 175.717 176.000 -0.043 0.000 1.105 91 Q CA -0.532 55.257 55.803 -0.022 0.000 0.815 91 Q CB 1.291 30.016 28.738 -0.020 0.000 1.403 91 Q HN -0.045 nan 8.270 nan 0.000 0.435 92 E N 0.896 121.073 120.200 -0.038 0.000 2.705 92 E HA 0.082 4.437 4.350 0.008 0.000 0.272 92 E C -0.688 175.850 176.600 -0.104 0.000 1.528 92 E CA -0.247 56.107 56.400 -0.076 0.000 1.750 92 E CB -0.065 29.619 29.700 -0.028 0.000 1.439 92 E HN 0.565 nan 8.360 nan 0.000 0.449 93 S N -1.791 113.858 115.700 -0.085 0.000 2.632 93 S HA 0.342 4.817 4.470 0.008 0.000 0.271 93 S C 1.422 175.966 174.600 -0.093 0.000 1.260 93 S CA -0.433 57.722 58.200 -0.075 0.000 1.010 93 S CB 1.705 64.879 63.200 -0.045 0.000 0.965 93 S HN 0.217 nan 8.310 nan 0.000 0.534 94 G N 1.055 109.811 108.800 -0.075 0.000 2.440 94 G HA2 -0.250 3.716 3.960 0.008 0.000 0.218 94 G HA3 -0.250 3.716 3.960 0.008 0.000 0.218 94 G C 1.429 176.318 174.900 -0.017 0.000 1.154 94 G CA 0.927 45.995 45.100 -0.055 0.000 0.767 94 G HN 0.853 nan 8.290 nan 0.000 0.552 95 R N -0.457 120.035 120.500 -0.013 0.000 2.070 95 R HA -0.094 4.251 4.340 0.008 0.000 0.233 95 R C 2.638 178.948 176.300 0.016 0.000 1.137 95 R CA 1.579 57.681 56.100 0.003 0.000 0.945 95 R CB -0.339 29.959 30.300 -0.003 0.000 0.845 95 R HN 0.193 nan 8.270 nan 0.000 0.430 96 Q N 0.074 119.874 119.800 0.001 0.000 2.112 96 Q HA -0.162 4.183 4.340 0.008 0.000 0.206 96 Q C 2.106 178.140 176.000 0.056 0.000 0.987 96 Q CA 2.414 58.224 55.803 0.013 0.000 0.858 96 Q CB -0.618 28.105 28.738 -0.024 0.000 0.905 96 Q HN 0.457 nan 8.270 nan 0.000 0.420 97 T N 1.111 115.684 114.554 0.032 0.000 2.674 97 T HA -0.116 4.239 4.350 0.008 0.000 0.265 97 T C 1.849 176.661 174.700 0.186 0.000 1.039 97 T CA 1.608 63.774 62.100 0.110 0.000 1.150 97 T CB -0.389 68.475 68.868 -0.006 0.000 0.864 97 T HN 0.443 nan 8.240 nan 0.000 0.427 98 A N 1.698 124.589 122.820 0.118 0.000 1.917 98 A HA -0.082 4.243 4.320 0.008 0.000 0.219 98 A C 2.223 179.865 177.584 0.096 0.000 1.182 98 A CA 1.258 53.360 52.037 0.109 0.000 0.633 98 A CB -0.837 18.206 19.000 0.073 0.000 0.819 98 A HN 0.321 nan 8.150 nan 0.000 0.448 99 L N -1.845 119.434 121.223 0.093 0.000 2.017 99 L HA -0.132 4.213 4.340 0.008 0.000 0.208 99 L C 2.356 179.304 176.870 0.130 0.000 1.073 99 L CA 1.895 56.785 54.840 0.084 0.000 0.745 99 L CB -1.731 40.374 42.059 0.077 0.000 0.894 99 L HN 0.518 nan 8.230 nan 0.000 0.432 100 F N -0.027 119.941 119.950 0.030 0.000 2.095 100 F HA -0.247 4.285 4.527 0.008 0.000 0.298 100 F C 2.501 178.325 175.800 0.039 0.000 1.104 100 F CA 1.323 59.349 58.000 0.043 0.000 1.232 100 F CB -0.409 38.630 39.000 0.066 0.000 0.987 100 F HN -0.035 nan 8.300 nan 0.000 0.475 101 L N -0.331 120.906 121.223 0.022 0.000 2.012 101 L HA -0.267 4.078 4.340 0.008 0.000 0.210 101 L C 2.481 179.276 176.870 -0.124 0.000 1.073 101 L CA 1.660 56.449 54.840 -0.086 0.000 0.748 101 L CB -0.602 41.491 42.059 0.057 0.000 0.891 101 L HN 0.254 nan 8.230 nan 0.000 0.431 102 L N -0.391 120.804 121.223 -0.046 0.000 2.079 102 L HA -0.277 4.068 4.340 0.008 0.000 0.210 102 L C 2.688 179.506 176.870 -0.087 0.000 1.081 102 L CA 1.411 56.227 54.840 -0.040 0.000 0.752 102 L CB -0.363 41.680 42.059 -0.027 0.000 0.896 102 L HN 0.276 nan 8.230 nan 0.000 0.433 103 K N -0.390 119.938 120.400 -0.119 0.000 2.002 103 K HA -0.219 4.106 4.320 0.008 0.000 0.209 103 K C 2.037 178.505 176.600 -0.219 0.000 1.048 103 K CA 1.179 57.383 56.287 -0.139 0.000 0.930 103 K CB -0.379 32.061 32.500 -0.101 0.000 0.714 103 K HN 0.061 nan 8.250 nan 0.000 0.438 104 L N 1.287 122.303 121.223 -0.345 0.000 1.990 104 L HA -0.218 4.127 4.340 0.008 0.000 0.213 104 L C 2.297 178.997 176.870 -0.283 0.000 1.072 104 L CA 1.975 56.594 54.840 -0.369 0.000 0.755 104 L CB -0.676 41.033 42.059 -0.584 0.000 0.889 104 L HN 0.200 nan 8.230 nan 0.000 0.432 105 A N -1.710 120.974 122.820 -0.226 0.000 2.121 105 A HA -0.140 4.185 4.320 0.008 0.000 0.218 105 A C 2.326 179.843 177.584 -0.111 0.000 1.154 105 A CA 1.425 53.379 52.037 -0.138 0.000 0.679 105 A CB -0.802 18.163 19.000 -0.058 0.000 0.795 105 A HN 0.606 nan 8.150 nan 0.000 0.458 106 S N -1.320 114.295 115.700 -0.142 0.000 2.562 106 S HA 0.084 4.559 4.470 0.008 0.000 0.221 106 S C 1.616 176.073 174.600 -0.239 0.000 0.975 106 S CA 0.564 58.684 58.200 -0.133 0.000 0.918 106 S CB -0.049 63.089 63.200 -0.103 0.000 0.772 106 S HN 0.646 nan 8.310 nan 0.000 0.531 107 R N -1.196 119.067 120.500 -0.396 0.000 2.243 107 R HA 0.332 4.677 4.340 0.008 0.000 0.193 107 R C -0.522 175.351 176.300 -0.712 0.000 0.933 107 R CA 0.097 55.757 56.100 -0.733 0.000 1.105 107 R CB 0.305 29.850 30.300 -1.258 0.000 1.169 107 R HN 0.405 nan 8.270 nan 0.000 0.599 108 W N 2.792 124.027 121.300 -0.108 0.000 2.689 108 W HA 0.427 5.092 4.660 0.009 0.000 0.340 108 W C -2.201 174.297 176.519 -0.035 0.000 1.060 108 W CA -2.617 54.696 57.345 -0.054 0.000 1.218 108 W CB 0.690 30.152 29.460 0.003 0.000 1.410 108 W HN -0.186 nan 8.180 nan 0.000 0.528 109 P HA 0.192 nan 4.420 nan 0.000 0.271 109 P C -0.622 176.848 177.300 0.283 0.000 1.226 109 P CA 0.487 63.710 63.100 0.205 0.000 0.765 109 P CB 0.935 32.742 31.700 0.178 0.000 0.835 110 I N 2.631 123.298 120.570 0.161 0.000 2.439 110 I HA 0.177 4.352 4.170 0.008 0.000 0.285 110 I C 0.999 177.201 176.117 0.142 0.000 1.021 110 I CA -0.420 60.990 61.300 0.185 0.000 1.091 110 I CB 2.046 40.048 38.000 0.004 0.000 1.242 110 I HN 0.205 nan 8.210 nan 0.000 0.439 111 T N 2.319 116.992 114.554 0.198 0.000 3.004 111 T HA 0.015 4.371 4.350 0.008 0.000 0.243 111 T C -0.006 174.801 174.700 0.177 0.000 1.020 111 T CA 0.924 63.112 62.100 0.147 0.000 1.145 111 T CB 0.006 68.957 68.868 0.138 0.000 0.876 111 T HN 0.586 nan 8.240 nan 0.000 0.449 112 H N 0.146 119.280 119.070 0.106 0.000 2.782 112 H HA 0.630 5.191 4.556 0.008 0.000 0.347 112 H C -1.589 173.808 175.328 0.115 0.000 1.038 112 H CA -0.791 55.301 56.048 0.073 0.000 1.255 112 H CB 0.866 30.651 29.762 0.039 0.000 1.623 112 H HN 0.051 nan 8.280 nan 0.000 0.525 113 L N 5.625 126.619 121.223 -0.382 0.000 2.343 113 L HA 0.372 4.717 4.340 0.008 0.000 0.278 113 L C -1.301 175.324 176.870 -0.408 0.000 0.996 113 L CA -0.758 53.949 54.840 -0.222 0.000 0.831 113 L CB 0.859 42.847 42.059 -0.118 0.000 1.232 113 L HN 0.842 nan 8.230 nan 0.000 0.413 114 H N 2.642 121.534 119.070 -0.297 0.000 2.505 114 H HA 0.608 5.168 4.556 0.007 0.000 0.338 114 H C -0.442 174.781 175.328 -0.175 0.000 1.057 114 H CA -0.051 55.834 56.048 -0.272 0.000 1.202 114 H CB 1.542 31.263 29.762 -0.069 0.000 1.466 114 H HN 0.685 nan 8.280 nan 0.000 0.499 115 T N 0.910 115.131 114.554 -0.555 0.000 2.838 115 T HA 0.378 4.733 4.350 0.008 0.000 0.292 115 T C -0.210 174.342 174.700 -0.246 0.000 1.113 115 T CA -0.995 60.846 62.100 -0.431 0.000 1.008 115 T CB 1.473 69.880 68.868 -0.769 0.000 1.259 115 T HN 0.538 nan 8.240 nan 0.000 0.520 116 D N 0.190 120.551 120.400 -0.065 0.000 2.376 116 D HA 0.192 4.837 4.640 0.008 0.000 0.268 116 D C 0.329 176.755 176.300 0.209 0.000 1.252 116 D CA -0.598 53.476 54.000 0.123 0.000 1.041 116 D CB -0.168 40.738 40.800 0.176 0.000 1.109 116 D HN 0.611 nan 8.370 nan 0.000 0.552 117 N N -1.874 116.941 118.700 0.193 0.000 2.314 117 N HA 0.240 4.985 4.740 0.008 0.000 0.200 117 N C 0.317 175.905 175.510 0.130 0.000 1.135 117 N CA -0.070 53.059 53.050 0.132 0.000 0.835 117 N CB 0.490 39.016 38.487 0.066 0.000 0.989 117 N HN 0.536 nan 8.380 nan 0.000 0.478 118 G N 0.315 109.272 108.800 0.262 0.000 2.187 118 G HA2 0.103 4.068 3.960 0.008 0.000 0.239 118 G HA3 0.103 4.068 3.960 0.008 0.000 0.239 118 G C 1.196 176.134 174.900 0.063 0.000 1.200 118 G CA 0.152 45.364 45.100 0.186 0.000 0.888 118 G HN 0.265 nan 8.290 nan 0.000 0.482 119 A N 3.068 125.879 122.820 -0.015 0.000 1.940 119 A HA -0.260 4.065 4.320 0.008 0.000 0.221 119 A C 2.413 179.948 177.584 -0.083 0.000 1.190 119 A CA 2.208 54.213 52.037 -0.053 0.000 0.647 119 A CB -0.447 18.523 19.000 -0.049 0.000 0.821 119 A HN 0.875 nan 8.150 nan 0.000 0.457 120 N N -0.799 117.802 118.700 -0.165 0.000 2.166 120 N HA -0.148 4.597 4.740 0.008 0.000 0.186 120 N C 1.353 176.754 175.510 -0.182 0.000 1.019 120 N CA 1.804 54.709 53.050 -0.240 0.000 0.856 120 N CB -0.767 37.471 38.487 -0.416 0.000 0.993 120 N HN 0.435 nan 8.380 nan 0.000 0.426 121 F N 1.628 121.622 119.950 0.074 0.000 2.293 121 F HA 0.064 4.596 4.527 0.009 0.000 0.297 121 F C 2.508 178.412 175.800 0.173 0.000 1.089 121 F CA 1.376 59.474 58.000 0.163 0.000 1.377 121 F CB -0.950 38.184 39.000 0.223 0.000 1.051 121 F HN 0.182 nan 8.300 nan 0.000 0.511 122 T N -2.448 112.149 114.554 0.071 0.000 3.129 122 T HA 0.081 4.436 4.350 0.008 0.000 0.251 122 T C 1.015 175.657 174.700 -0.097 0.000 1.117 122 T CA 0.245 62.171 62.100 -0.291 0.000 1.034 122 T CB -0.904 67.652 68.868 -0.520 0.000 0.968 122 T HN 0.160 nan 8.240 nan 0.000 0.526 123 S N 0.741 116.438 115.700 -0.004 0.000 2.587 123 S HA 0.075 4.550 4.470 0.008 0.000 0.260 123 S C 1.318 175.938 174.600 0.034 0.000 1.353 123 S CA -0.245 57.954 58.200 -0.001 0.000 0.995 123 S CB 0.965 64.163 63.200 -0.003 0.000 0.912 123 S HN 0.271 nan 8.310 nan 0.000 0.568 124 Q N 0.718 120.530 119.800 0.020 0.000 2.083 124 Q HA -0.042 4.303 4.340 0.008 0.000 0.198 124 Q C 1.841 177.873 176.000 0.053 0.000 0.969 124 Q CA 2.122 57.943 55.803 0.031 0.000 0.838 124 Q CB -0.618 28.125 28.738 0.008 0.000 0.900 124 Q HN 0.889 nan 8.270 nan 0.000 0.436 125 E N -0.770 119.456 120.200 0.044 0.000 2.097 125 E HA -0.164 4.191 4.350 0.008 0.000 0.196 125 E C 1.942 178.597 176.600 0.090 0.000 1.000 125 E CA 1.598 58.029 56.400 0.052 0.000 0.804 125 E CB -0.272 29.448 29.700 0.033 0.000 0.740 125 E HN 0.189 nan 8.360 nan 0.000 0.454 126 V N 0.972 120.953 119.914 0.111 0.000 2.307 126 V HA -0.241 3.884 4.120 0.008 0.000 0.245 126 V C 2.043 178.249 176.094 0.187 0.000 1.045 126 V CA 1.662 64.059 62.300 0.161 0.000 1.024 126 V CB -0.387 31.561 31.823 0.208 0.000 0.651 126 V HN 0.205 nan 8.190 nan 0.000 0.449 127 K N -0.794 119.718 120.400 0.186 0.000 2.074 127 K HA -0.218 4.107 4.320 0.008 0.000 0.209 127 K C 2.234 178.974 176.600 0.233 0.000 1.048 127 K CA 1.525 57.935 56.287 0.204 0.000 0.926 127 K CB -0.274 32.323 32.500 0.161 0.000 0.713 127 K HN 0.277 nan 8.250 nan 0.000 0.444 128 M N 0.455 120.175 119.600 0.200 0.000 2.065 128 M HA -0.149 4.336 4.480 0.008 0.000 0.259 128 M C 2.366 178.887 176.300 0.368 0.000 1.069 128 M CA 1.402 56.859 55.300 0.261 0.000 1.110 128 M CB -0.944 31.749 32.600 0.155 0.000 1.328 128 M HN -0.063 nan 8.290 nan 0.000 0.405 129 V N 0.519 120.583 119.914 0.251 0.000 2.287 129 V HA -0.282 3.843 4.120 0.008 0.000 0.248 129 V C 2.689 178.944 176.094 0.268 0.000 1.053 129 V CA 1.958 64.404 62.300 0.244 0.000 1.027 129 V CB -1.453 30.461 31.823 0.151 0.000 0.646 129 V HN 0.519 nan 8.190 nan 0.000 0.447 130 A N -0.832 122.124 122.820 0.226 0.000 1.883 130 A HA -0.315 4.010 4.320 0.008 0.000 0.217 130 A C 1.972 179.674 177.584 0.197 0.000 1.186 130 A CA 2.262 54.405 52.037 0.177 0.000 0.624 130 A CB -1.014 18.082 19.000 0.160 0.000 0.822 130 A HN 0.778 nan 8.150 nan 0.000 0.444 131 W N -0.967 120.405 121.300 0.121 0.000 2.355 131 W HA -0.174 4.491 4.660 0.007 0.000 0.309 131 W C 2.016 178.610 176.519 0.126 0.000 1.206 131 W CA 1.792 59.202 57.345 0.108 0.000 1.284 131 W CB -0.587 28.940 29.460 0.112 0.000 1.145 131 W HN 0.466 nan 8.180 nan 0.000 0.502 132 W N 0.706 121.936 121.300 -0.117 0.000 2.355 132 W HA -0.157 4.508 4.660 0.008 0.000 0.309 132 W C 2.004 178.298 176.519 -0.375 0.000 1.206 132 W CA 2.403 59.492 57.345 -0.427 0.000 1.284 132 W CB -0.677 28.765 29.460 -0.031 0.000 1.145 132 W HN -0.162 nan 8.180 nan 0.000 0.502 133 I N 0.723 121.257 120.570 -0.060 0.000 2.761 133 I HA 0.123 4.298 4.170 0.008 0.000 0.261 133 I C 1.578 177.542 176.117 -0.256 0.000 1.198 133 I CA 1.495 62.682 61.300 -0.189 0.000 1.482 133 I CB -0.730 37.288 38.000 0.030 0.000 1.100 133 I HN 0.203 nan 8.210 nan 0.000 0.445 134 G N 1.710 110.369 108.800 -0.234 0.000 2.452 134 G HA2 -0.217 3.748 3.960 0.008 0.000 0.275 134 G HA3 -0.217 3.748 3.960 0.008 0.000 0.275 134 G C -0.162 174.695 174.900 -0.072 0.000 1.131 134 G CA -0.355 44.630 45.100 -0.192 0.000 1.031 134 G HN 0.258 nan 8.290 nan 0.000 0.511 135 I N -0.043 120.517 120.570 -0.017 0.000 2.433 135 I HA 0.357 4.532 4.170 0.008 0.000 0.292 135 I C 0.539 176.666 176.117 0.016 0.000 1.001 135 I CA -0.883 60.423 61.300 0.011 0.000 1.119 135 I CB 1.956 39.964 38.000 0.013 0.000 1.289 135 I HN 0.307 nan 8.210 nan 0.000 0.438 136 E N 6.583 126.796 120.200 0.021 0.000 2.257 136 E HA 0.131 4.486 4.350 0.008 0.000 0.278 136 E C -0.844 175.666 176.600 -0.150 0.000 1.049 136 E CA -0.333 56.071 56.400 0.005 0.000 0.876 136 E CB 0.732 30.494 29.700 0.104 0.000 1.035 136 E HN 0.500 nan 8.360 nan 0.000 0.419 137 Q N 2.172 121.863 119.800 -0.181 0.000 2.235 137 Q HA 0.361 4.706 4.340 0.008 0.000 0.250 137 Q C -1.007 174.662 176.000 -0.552 0.000 0.909 137 Q CA -0.462 55.082 55.803 -0.431 0.000 0.910 137 Q CB 2.004 30.503 28.738 -0.398 0.000 1.223 137 Q HN 0.366 nan 8.270 nan 0.000 0.432 138 S N 1.718 116.961 115.700 -0.762 0.000 2.571 138 S HA 0.596 5.071 4.470 0.008 0.000 0.284 138 S C -1.414 172.571 174.600 -1.025 0.000 1.128 138 S CA -0.633 57.240 58.200 -0.545 0.000 0.970 138 S CB 0.643 63.934 63.200 0.151 0.000 1.039 138 S HN 0.362 nan 8.310 nan 0.000 0.485 139 F N 1.861 121.630 119.950 -0.301 0.000 2.467 139 F HA 0.668 5.199 4.527 0.006 0.000 0.336 139 F C 1.173 176.782 175.800 -0.318 0.000 1.123 139 F CA -0.049 57.738 58.000 -0.355 0.000 0.964 139 F CB 1.133 40.052 39.000 -0.134 0.000 1.136 139 F HN 0.895 nan 8.300 nan 0.000 0.447 140 G N 1.247 109.920 108.800 -0.211 0.000 2.582 140 G HA2 -0.212 3.753 3.960 0.008 0.000 0.288 140 G HA3 -0.212 3.753 3.960 0.008 0.000 0.288 140 G C -0.315 174.539 174.900 -0.078 0.000 1.247 140 G CA -0.379 44.726 45.100 0.008 0.000 0.972 140 G HN 1.129 nan 8.290 nan 0.000 0.557 141 V N 0.189 120.200 119.914 0.162 0.000 2.843 141 V HA 0.533 4.659 4.120 0.008 0.000 0.305 141 V C -1.058 175.078 176.094 0.069 0.000 1.065 141 V CA -0.529 61.869 62.300 0.163 0.000 1.116 141 V CB 0.638 32.574 31.823 0.188 0.000 0.968 141 V HN 0.920 nan 8.190 nan 0.000 0.487 142 P HA 0.488 nan 4.420 nan 0.000 0.290 142 P C -1.548 175.720 177.300 -0.053 0.000 1.275 142 P CA -0.501 62.643 63.100 0.074 0.000 0.841 142 P CB 0.840 32.572 31.700 0.054 0.000 1.042 143 Y N 0.072 120.361 120.300 -0.019 0.000 2.376 143 Y HA 0.248 4.801 4.550 0.005 0.000 0.325 143 Y C 1.397 177.212 175.900 -0.142 0.000 1.199 143 Y CA -0.459 57.532 58.100 -0.181 0.000 1.206 143 Y CB 0.513 38.904 38.460 -0.115 0.000 1.229 143 Y HN 0.280 nan 8.280 nan 0.000 0.480 144 N N 2.989 121.657 118.700 -0.052 0.000 2.329 144 N HA 0.035 4.780 4.740 0.008 0.000 0.237 144 N C -2.537 172.966 175.510 -0.012 0.000 1.258 144 N CA -0.886 52.131 53.050 -0.056 0.000 0.866 144 N CB 0.051 38.468 38.487 -0.116 0.000 1.102 144 N HN 0.301 nan 8.380 nan 0.000 0.440 145 P HA 0.125 nan 4.420 nan 0.000 0.272 145 P C 0.125 177.405 177.300 -0.034 0.000 1.223 145 P CA 0.502 63.590 63.100 -0.020 0.000 0.784 145 P CB 0.149 31.835 31.700 -0.023 0.000 0.923 146 Q N -0.061 119.718 119.800 -0.035 0.000 2.450 146 Q HA -0.253 4.092 4.340 0.008 0.000 0.255 146 Q C 0.632 176.601 176.000 -0.052 0.000 1.003 146 Q CA 1.929 57.706 55.803 -0.043 0.000 1.097 146 Q CB -3.342 25.371 28.738 -0.041 0.000 1.544 146 Q HN 0.714 nan 8.270 nan 0.000 0.531 147 S N -2.825 112.846 115.700 -0.049 0.000 2.820 147 S HA 0.346 4.821 4.470 0.008 0.000 0.265 147 S C 0.368 174.942 174.600 -0.044 0.000 1.043 147 S CA 0.699 58.871 58.200 -0.047 0.000 1.245 147 S CB 0.401 63.571 63.200 -0.050 0.000 1.187 147 S HN 1.367 nan 8.310 nan 0.000 0.673 148 Q N 2.067 121.806 119.800 -0.102 0.000 2.289 148 Q HA 0.486 4.831 4.340 0.008 0.000 0.273 148 Q C 1.064 176.879 176.000 -0.309 0.000 1.029 148 Q CA 1.505 57.106 55.803 -0.336 0.000 0.896 148 Q CB -0.038 28.522 28.738 -0.296 0.000 1.182 148 Q HN 0.977 nan 8.270 nan 0.000 0.385 149 G N 2.637 111.196 108.800 -0.401 0.000 2.176 149 G HA2 -0.254 3.711 3.960 0.008 0.000 0.252 149 G HA3 -0.254 3.711 3.960 0.008 0.000 0.252 149 G C 0.453 175.304 174.900 -0.082 0.000 1.024 149 G CA 0.200 45.173 45.100 -0.211 0.000 0.755 149 G HN 0.587 nan 8.290 nan 0.000 0.507 150 V N -0.048 119.837 119.914 -0.048 0.000 2.307 150 V HA -0.230 3.895 4.120 0.008 0.000 0.245 150 V C 2.947 179.057 176.094 0.027 0.000 1.045 150 V CA 2.292 64.586 62.300 -0.010 0.000 1.024 150 V CB -0.642 31.168 31.823 -0.021 0.000 0.651 150 V HN 0.469 nan 8.190 nan 0.000 0.449 151 V N -0.002 119.940 119.914 0.046 0.000 2.255 151 V HA -0.297 3.828 4.120 0.008 0.000 0.247 151 V C 2.417 178.551 176.094 0.066 0.000 1.051 151 V CA 2.206 64.549 62.300 0.072 0.000 1.018 151 V CB -1.055 30.821 31.823 0.087 0.000 0.641 151 V HN 0.490 nan 8.190 nan 0.000 0.445 152 E N 1.011 121.238 120.200 0.044 0.000 2.070 152 E HA -0.215 4.140 4.350 0.008 0.000 0.197 152 E C 2.290 178.913 176.600 0.038 0.000 1.004 152 E CA 1.808 58.229 56.400 0.035 0.000 0.805 152 E CB -0.756 28.947 29.700 0.005 0.000 0.744 152 E HN 0.613 nan 8.360 nan 0.000 0.451 153 A N 0.646 123.488 122.820 0.037 0.000 1.883 153 A HA -0.224 4.101 4.320 0.008 0.000 0.217 153 A C 2.129 179.816 177.584 0.172 0.000 1.186 153 A CA 1.787 53.865 52.037 0.068 0.000 0.624 153 A CB -0.420 18.642 19.000 0.104 0.000 0.822 153 A HN 0.143 nan 8.150 nan 0.000 0.444 154 M N -0.028 119.680 119.600 0.181 0.000 2.159 154 M HA -0.139 4.346 4.480 0.008 0.000 0.263 154 M C 1.718 178.089 176.300 0.118 0.000 1.063 154 M CA 1.223 56.632 55.300 0.181 0.000 1.110 154 M CB -1.617 31.041 32.600 0.097 0.000 1.374 154 M HN 0.420 nan 8.290 nan 0.000 0.411 155 N N 0.208 118.960 118.700 0.087 0.000 2.037 155 N HA -0.233 4.512 4.740 0.008 0.000 0.196 155 N C 1.604 177.139 175.510 0.042 0.000 1.034 155 N CA 1.883 54.969 53.050 0.060 0.000 0.861 155 N CB -0.868 37.656 38.487 0.061 0.000 1.039 155 N HN 0.545 nan 8.380 nan 0.000 0.427 156 H N 0.461 119.490 119.070 -0.069 0.000 2.267 156 H HA -0.079 4.483 4.556 0.009 0.000 0.297 156 H C 1.946 177.184 175.328 -0.149 0.000 1.080 156 H CA 2.008 57.967 56.048 -0.148 0.000 1.278 156 H CB -0.336 29.268 29.762 -0.264 0.000 1.365 156 H HN 0.347 nan 8.280 nan 0.000 0.489 157 H N -0.501 118.503 119.070 -0.110 0.000 2.352 157 H HA -0.129 4.432 4.556 0.008 0.000 0.299 157 H C 2.428 177.664 175.328 -0.153 0.000 1.097 157 H CA 1.412 57.359 56.048 -0.168 0.000 1.311 157 H CB -0.445 29.286 29.762 -0.051 0.000 1.377 157 H HN 0.370 nan 8.280 nan 0.000 0.504 158 L N 1.524 122.759 121.223 0.019 0.000 2.046 158 L HA -0.136 4.209 4.340 0.008 0.000 0.208 158 L C 2.172 179.013 176.870 -0.048 0.000 1.077 158 L CA 1.686 56.521 54.840 -0.008 0.000 0.747 158 L CB -0.359 41.706 42.059 0.009 0.000 0.896 158 L HN -0.031 nan 8.230 nan 0.000 0.432 159 K N -0.666 119.685 120.400 -0.082 0.000 2.057 159 K HA -0.154 4.171 4.320 0.008 0.000 0.207 159 K C 1.965 178.489 176.600 -0.127 0.000 1.049 159 K CA 1.363 57.596 56.287 -0.091 0.000 0.931 159 K CB -0.229 32.220 32.500 -0.086 0.000 0.714 159 K HN 0.316 nan 8.250 nan 0.000 0.440 160 N N 0.918 119.491 118.700 -0.212 0.000 2.104 160 N HA -0.200 4.545 4.740 0.008 0.000 0.190 160 N C 1.806 177.245 175.510 -0.117 0.000 1.024 160 N CA 1.257 54.193 53.050 -0.189 0.000 0.853 160 N CB -0.191 38.148 38.487 -0.247 0.000 1.008 160 N HN 0.141 nan 8.380 nan 0.000 0.424 161 Q N 0.822 120.571 119.800 -0.086 0.000 2.046 161 Q HA 0.089 4.434 4.340 0.008 0.000 0.200 161 Q C 2.002 177.964 176.000 -0.063 0.000 0.975 161 Q CA 1.147 56.912 55.803 -0.064 0.000 0.836 161 Q CB -0.404 28.319 28.738 -0.025 0.000 0.896 161 Q HN 0.428 nan 8.270 nan 0.000 0.428 162 I N -0.067 120.475 120.570 -0.046 0.000 2.264 162 I HA -0.299 3.876 4.170 0.008 0.000 0.248 162 I C 2.413 178.501 176.117 -0.049 0.000 1.111 162 I CA 1.398 62.679 61.300 -0.032 0.000 1.382 162 I CB -0.513 37.474 38.000 -0.022 0.000 1.060 162 I HN 0.249 nan 8.210 nan 0.000 0.418 163 S N 0.876 116.535 115.700 -0.069 0.000 2.356 163 S HA -0.177 4.298 4.470 0.008 0.000 0.223 163 S C 2.175 176.711 174.600 -0.107 0.000 1.032 163 S CA 1.254 59.410 58.200 -0.073 0.000 1.005 163 S CB -0.163 62.993 63.200 -0.074 0.000 0.867 163 S HN 0.336 nan 8.310 nan 0.000 0.449 164 R N 0.763 121.155 120.500 -0.181 0.000 2.127 164 R HA -0.019 4.326 4.340 0.008 0.000 0.238 164 R C 1.995 178.102 176.300 -0.321 0.000 1.134 164 R CA 1.698 57.572 56.100 -0.377 0.000 0.975 164 R CB -0.482 29.440 30.300 -0.631 0.000 0.865 164 R HN 0.711 nan 8.270 nan 0.000 0.447 165 I N -2.493 117.993 120.570 -0.140 0.000 3.936 165 I HA 0.236 4.411 4.170 0.008 0.000 0.330 165 I C 1.523 177.642 176.117 0.003 0.000 1.509 165 I CA -0.368 60.926 61.300 -0.009 0.000 1.126 165 I CB 0.420 38.451 38.000 0.051 0.000 1.115 165 I HN -0.194 nan 8.210 nan 0.000 0.424 166 R N 3.507 123.996 120.500 -0.018 0.000 2.112 166 R HA -0.210 4.135 4.340 0.008 0.000 0.242 166 R C 1.506 177.810 176.300 0.005 0.000 1.137 166 R CA 2.552 58.647 56.100 -0.007 0.000 0.944 166 R CB -0.558 29.734 30.300 -0.014 0.000 0.857 166 R HN 0.813 nan 8.270 nan 0.000 0.435 167 E N 0.013 120.220 120.200 0.010 0.000 2.320 167 E HA 0.002 4.357 4.350 0.008 0.000 0.189 167 E C 0.798 177.407 176.600 0.014 0.000 1.100 167 E CA -0.011 56.396 56.400 0.012 0.000 1.009 167 E CB 0.078 29.786 29.700 0.012 0.000 1.145 167 E HN 0.381 nan 8.360 nan 0.000 0.454 168 Q N 0.276 120.086 119.800 0.016 0.000 2.384 168 Q HA 0.259 4.604 4.340 0.008 0.000 0.207 168 Q C 0.204 176.210 176.000 0.011 0.000 0.904 168 Q CA 0.432 56.243 55.803 0.013 0.000 0.933 168 Q CB 1.005 29.753 28.738 0.017 0.000 1.077 168 Q HN 0.403 nan 8.270 nan 0.000 0.522 169 A N -0.262 122.565 122.820 0.013 0.000 2.606 169 A HA 0.436 4.761 4.320 0.008 0.000 0.293 169 A C -0.476 177.114 177.584 0.010 0.000 1.082 169 A CA -0.735 51.309 52.037 0.012 0.000 0.685 169 A CB 1.128 20.138 19.000 0.016 0.000 1.284 169 A HN -0.073 nan 8.150 nan 0.000 0.408 170 N N 0.325 119.031 118.700 0.009 0.000 2.178 170 N HA 0.010 4.755 4.740 0.008 0.000 0.189 170 N C 1.072 176.586 175.510 0.008 0.000 1.048 170 N CA 1.939 54.994 53.050 0.008 0.000 0.855 170 N CB -0.611 37.880 38.487 0.006 0.000 1.028 170 N HN 0.921 nan 8.380 nan 0.000 0.441 171 T N -0.346 114.213 114.554 0.009 0.000 2.926 171 T HA 0.201 4.556 4.350 0.008 0.000 0.307 171 T C 1.714 176.420 174.700 0.010 0.000 1.059 171 T CA -0.269 61.836 62.100 0.009 0.000 1.122 171 T CB 0.682 69.555 68.868 0.009 0.000 0.972 171 T HN 0.056 nan 8.240 nan 0.000 0.545 172 I N 1.010 121.585 120.570 0.008 0.000 2.439 172 I HA -0.089 4.086 4.170 0.008 0.000 0.251 172 I C 2.501 178.623 176.117 0.009 0.000 1.139 172 I CA 0.943 62.247 61.300 0.008 0.000 1.438 172 I CB -0.340 37.662 38.000 0.005 0.000 1.085 172 I HN 0.733 nan 8.210 nan 0.000 0.427 173 E N 0.555 120.760 120.200 0.008 0.000 2.086 173 E HA -0.230 4.125 4.350 0.008 0.000 0.200 173 E C 2.091 178.703 176.600 0.021 0.000 1.012 173 E CA 2.165 58.572 56.400 0.012 0.000 0.812 173 E CB -0.362 29.345 29.700 0.011 0.000 0.743 173 E HN 0.361 nan 8.360 nan 0.000 0.453 174 T N 0.125 114.691 114.554 0.021 0.000 2.809 174 T HA -0.050 4.305 4.350 0.008 0.000 0.260 174 T C 1.792 176.512 174.700 0.033 0.000 1.039 174 T CA 0.640 62.755 62.100 0.027 0.000 1.141 174 T CB -0.203 68.678 68.868 0.021 0.000 0.869 174 T HN 0.014 nan 8.240 nan 0.000 0.437 175 I N 1.360 121.947 120.570 0.028 0.000 2.286 175 I HA -0.108 4.067 4.170 0.008 0.000 0.248 175 I C 2.267 178.408 176.117 0.040 0.000 1.115 175 I CA 0.839 62.158 61.300 0.032 0.000 1.392 175 I CB -0.457 37.555 38.000 0.020 0.000 1.065 175 I HN 0.027 nan 8.210 nan 0.000 0.418 176 V N 0.545 120.479 119.914 0.033 0.000 2.233 176 V HA -0.320 3.805 4.120 0.008 0.000 0.247 176 V C 2.504 178.635 176.094 0.062 0.000 1.050 176 V CA 2.190 64.511 62.300 0.036 0.000 1.010 176 V CB -0.744 31.093 31.823 0.022 0.000 0.637 176 V HN 0.373 nan 8.190 nan 0.000 0.444 177 L N -1.237 120.028 121.223 0.070 0.000 2.079 177 L HA -0.273 4.072 4.340 0.008 0.000 0.210 177 L C 2.530 179.473 176.870 0.122 0.000 1.081 177 L CA 1.816 56.714 54.840 0.096 0.000 0.752 177 L CB -0.560 41.550 42.059 0.084 0.000 0.896 177 L HN 0.342 nan 8.230 nan 0.000 0.433 178 M N -0.631 119.034 119.600 0.107 0.000 2.099 178 M HA -0.160 4.325 4.480 0.008 0.000 0.262 178 M C 2.582 178.993 176.300 0.184 0.000 1.067 178 M CA 1.853 57.240 55.300 0.146 0.000 1.124 178 M CB -0.471 32.197 32.600 0.112 0.000 1.353 178 M HN 0.308 nan 8.290 nan 0.000 0.410 179 A N -0.107 122.785 122.820 0.120 0.000 1.908 179 A HA -0.127 4.198 4.320 0.008 0.000 0.218 179 A C 2.242 179.879 177.584 0.088 0.000 1.181 179 A CA 1.774 53.867 52.037 0.093 0.000 0.627 179 A CB -1.113 17.914 19.000 0.045 0.000 0.818 179 A HN 0.298 nan 8.150 nan 0.000 0.445 180 V N -0.335 119.633 119.914 0.090 0.000 2.332 180 V HA -0.322 3.803 4.120 0.008 0.000 0.248 180 V C 2.484 178.636 176.094 0.096 0.000 1.055 180 V CA 2.627 64.962 62.300 0.058 0.000 1.038 180 V CB -1.045 30.822 31.823 0.073 0.000 0.651 180 V HN 0.879 nan 8.190 nan 0.000 0.450 181 H N -0.458 118.677 119.070 0.109 0.000 2.319 181 H HA -0.222 4.339 4.556 0.008 0.000 0.299 181 H C 2.254 177.691 175.328 0.181 0.000 1.092 181 H CA 2.536 58.696 56.048 0.186 0.000 1.302 181 H CB -0.550 29.284 29.762 0.122 0.000 1.373 181 H HN 0.456 nan 8.280 nan 0.000 0.497 182 C N 0.327 119.674 119.300 0.079 0.000 2.432 182 C HA -0.148 4.317 4.460 0.008 0.000 0.277 182 C C 2.875 177.840 174.990 -0.042 0.000 1.249 182 C CA 1.298 60.326 59.018 0.018 0.000 1.725 182 C CB -0.978 26.845 27.740 0.139 0.000 2.028 182 C HN 0.648 nan 8.230 nan 0.000 0.477 183 M N 0.839 120.412 119.600 -0.045 0.000 2.374 183 M HA -0.079 4.406 4.480 0.008 0.000 0.264 183 M C 1.458 177.649 176.300 -0.181 0.000 1.067 183 M CA 1.269 56.508 55.300 -0.101 0.000 1.103 183 M CB -0.512 32.025 32.600 -0.105 0.000 1.402 183 M HN 0.467 nan 8.290 nan 0.000 0.444 184 N N -0.642 117.921 118.700 -0.228 0.000 2.409 184 N HA 0.079 4.824 4.740 0.008 0.000 0.174 184 N C 0.921 176.103 175.510 -0.547 0.000 1.037 184 N CA 0.998 53.799 53.050 -0.416 0.000 0.898 184 N CB 0.281 38.432 38.487 -0.561 0.000 1.010 184 N HN 0.269 nan 8.380 nan 0.000 0.445 185 F N 0.006 119.812 119.950 -0.240 0.000 2.789 185 F HA 0.323 4.855 4.527 0.009 0.000 0.320 185 F C 1.350 177.012 175.800 -0.230 0.000 1.079 185 F CA 0.040 57.886 58.000 -0.257 0.000 1.205 185 F CB 0.751 39.483 39.000 -0.447 0.000 1.046 185 F HN -0.236 nan 8.300 nan 0.000 0.586 186 K N 1.042 121.407 120.400 -0.058 0.000 2.374 186 K HA 0.259 4.584 4.320 0.008 0.000 0.202 186 K C 0.141 176.762 176.600 0.036 0.000 1.040 186 K CA 0.086 56.359 56.287 -0.024 0.000 1.085 186 K CB 0.572 33.052 32.500 -0.033 0.000 0.873 186 K HN 0.304 nan 8.250 nan 0.000 0.539 187 R N 0.374 120.883 120.500 0.015 0.000 2.750 187 R HA 0.586 4.931 4.340 0.008 0.000 0.281 187 R C -0.761 175.573 176.300 0.058 0.000 0.972 187 R CA -0.922 55.211 56.100 0.055 0.000 0.912 187 R CB 2.022 32.350 30.300 0.047 0.000 1.187 187 R HN -0.108 nan 8.270 nan 0.000 0.464 188 R N 1.240 121.781 120.500 0.068 0.000 2.651 188 R HA 0.730 5.075 4.340 0.008 0.000 0.278 188 R C -1.151 175.091 176.300 -0.097 0.000 1.010 188 R CA -0.164 55.925 56.100 -0.018 0.000 0.896 188 R CB 2.244 32.491 30.300 -0.087 0.000 1.211 188 R HN 0.961 nan 8.270 nan 0.000 0.456 189 G N 0.706 109.299 108.800 -0.345 0.000 2.399 189 G HA2 0.450 4.415 3.960 0.008 0.000 0.256 189 G HA3 0.450 4.415 3.960 0.008 0.000 0.256 189 G C 0.026 174.496 174.900 -0.716 0.000 1.236 189 G CA -0.060 44.714 45.100 -0.544 0.000 0.914 189 G HN 1.352 nan 8.290 nan 0.000 0.482 190 G N -0.473 107.918 108.800 -0.680 0.000 2.601 190 G HA2 -0.052 3.913 3.960 0.008 0.000 0.261 190 G HA3 -0.052 3.913 3.960 0.008 0.000 0.261 190 G C 1.514 176.296 174.900 -0.196 0.000 1.289 190 G CA 1.333 46.220 45.100 -0.355 0.000 0.920 190 G HN 2.119 nan 8.290 nan 0.000 0.571 191 I N -1.537 118.956 120.570 -0.127 0.000 2.068 191 I HA -0.035 4.140 4.170 0.008 0.000 0.238 191 I C 2.200 178.267 176.117 -0.083 0.000 1.046 191 I CA 2.807 64.056 61.300 -0.086 0.000 1.306 191 I CB -0.865 37.096 38.000 -0.066 0.000 1.023 191 I HN 0.984 nan 8.210 nan 0.000 0.399 192 G N -0.533 108.213 108.800 -0.090 0.000 3.337 192 G HA2 0.137 4.102 3.960 0.008 0.000 0.246 192 G HA3 0.137 4.102 3.960 0.008 0.000 0.246 192 G C -0.079 174.766 174.900 -0.092 0.000 1.131 192 G CA 0.280 45.335 45.100 -0.075 0.000 0.773 192 G HN 0.561 nan 8.290 nan 0.000 0.544 193 D N 0.155 120.478 120.400 -0.129 0.000 2.705 193 D HA -0.148 4.497 4.640 0.008 0.000 0.240 193 D C 0.704 176.900 176.300 -0.172 0.000 1.137 193 D CA 0.981 54.890 54.000 -0.152 0.000 0.677 193 D CB -1.072 39.671 40.800 -0.095 0.000 1.049 193 D HN 0.632 nan 8.370 nan 0.000 0.427 194 M N -2.565 116.931 119.600 -0.173 0.000 2.761 194 M HA 0.594 5.079 4.480 0.008 0.000 0.305 194 M C 0.538 176.763 176.300 -0.126 0.000 1.235 194 M CA -0.974 54.231 55.300 -0.158 0.000 0.850 194 M CB 1.661 34.190 32.600 -0.118 0.000 1.744 194 M HN -0.025 nan 8.290 nan 0.000 0.480 195 T N -2.513 111.972 114.554 -0.115 0.000 2.904 195 T HA 0.344 4.699 4.350 0.008 0.000 0.290 195 T C -2.246 172.406 174.700 -0.080 0.000 1.018 195 T CA -1.457 60.589 62.100 -0.090 0.000 1.075 195 T CB 0.602 69.390 68.868 -0.134 0.000 0.986 195 T HN 0.448 nan 8.240 nan 0.000 0.523 196 P HA -0.165 nan 4.420 nan 0.000 0.217 196 P C 1.908 179.212 177.300 0.007 0.000 1.151 196 P CA 1.138 64.226 63.100 -0.020 0.000 0.849 196 P CB -0.060 31.600 31.700 -0.066 0.000 0.787 197 S N -0.580 115.056 115.700 -0.107 0.000 2.343 197 S HA -0.231 4.244 4.470 0.008 0.000 0.219 197 S C 1.860 176.363 174.600 -0.162 0.000 1.033 197 S CA 1.584 59.683 58.200 -0.168 0.000 1.014 197 S CB -0.872 61.941 63.200 -0.646 0.000 0.915 197 S HN 0.161 nan 8.310 nan 0.000 0.435 198 E N 0.439 120.559 120.200 -0.134 0.000 2.086 198 E HA -0.236 4.119 4.350 0.008 0.000 0.200 198 E C 2.472 179.018 176.600 -0.090 0.000 1.012 198 E CA 1.323 57.673 56.400 -0.084 0.000 0.812 198 E CB -0.225 29.429 29.700 -0.077 0.000 0.743 198 E HN 0.421 nan 8.360 nan 0.000 0.453 199 R N 0.404 120.849 120.500 -0.093 0.000 2.073 199 R HA -0.170 4.175 4.340 0.008 0.000 0.234 199 R C 2.500 178.729 176.300 -0.120 0.000 1.134 199 R CA 1.156 57.206 56.100 -0.084 0.000 0.952 199 R CB -0.286 29.980 30.300 -0.056 0.000 0.850 199 R HN 0.133 nan 8.270 nan 0.000 0.433 200 L N 0.895 121.997 121.223 -0.202 0.000 1.994 200 L HA -0.145 4.200 4.340 0.008 0.000 0.208 200 L C 1.975 178.664 176.870 -0.301 0.000 1.071 200 L CA 1.674 56.284 54.840 -0.383 0.000 0.745 200 L CB -0.508 41.079 42.059 -0.786 0.000 0.892 200 L HN 0.140 nan 8.230 nan 0.000 0.431 201 I N 0.309 120.747 120.570 -0.219 0.000 2.163 201 I HA -0.327 3.848 4.170 0.008 0.000 0.243 201 I C 2.373 178.454 176.117 -0.060 0.000 1.085 201 I CA 1.870 63.117 61.300 -0.088 0.000 1.347 201 I CB -0.689 37.296 38.000 -0.025 0.000 1.044 201 I HN 0.509 nan 8.210 nan 0.000 0.408 202 N N 0.228 118.889 118.700 -0.065 0.000 2.120 202 N HA -0.201 4.544 4.740 0.008 0.000 0.188 202 N C 1.891 177.376 175.510 -0.042 0.000 1.024 202 N CA 1.635 54.658 53.050 -0.044 0.000 0.852 202 N CB -0.117 38.343 38.487 -0.044 0.000 1.003 202 N HN 0.241 nan 8.380 nan 0.000 0.424 203 M N -0.300 119.265 119.600 -0.058 0.000 2.159 203 M HA -0.087 4.398 4.480 0.008 0.000 0.263 203 M C 1.879 178.161 176.300 -0.031 0.000 1.063 203 M CA 1.167 56.442 55.300 -0.041 0.000 1.110 203 M CB -0.257 32.322 32.600 -0.035 0.000 1.374 203 M HN 0.246 nan 8.290 nan 0.000 0.411 204 I N -0.174 120.370 120.570 -0.044 0.000 2.315 204 I HA -0.236 3.939 4.170 0.008 0.000 0.248 204 I C 2.038 178.156 176.117 0.002 0.000 1.117 204 I CA 1.355 62.650 61.300 -0.010 0.000 1.404 204 I CB -0.534 37.474 38.000 0.013 0.000 1.071 204 I HN 0.348 nan 8.210 nan 0.000 0.419 205 T N -1.429 113.122 114.554 -0.005 0.000 3.023 205 T HA -0.064 4.291 4.350 0.008 0.000 0.266 205 T C 1.502 176.199 174.700 -0.004 0.000 1.093 205 T CA 0.903 63.003 62.100 -0.001 0.000 1.129 205 T CB -0.387 68.480 68.868 -0.002 0.000 0.899 205 T HN 0.219 nan 8.240 nan 0.000 0.491 206 T N 2.113 116.662 114.554 -0.009 0.000 3.439 206 T HA 0.186 4.541 4.350 0.008 0.000 0.251 206 T C 0.328 175.024 174.700 -0.007 0.000 1.108 206 T CA 0.338 62.432 62.100 -0.010 0.000 0.982 206 T CB -0.138 68.721 68.868 -0.014 0.000 1.024 206 T HN 0.280 nan 8.240 nan 0.000 0.573 207 E N 0.000 120.198 120.200 -0.003 0.000 2.725 207 E HA 0.000 4.355 4.350 0.008 0.000 0.291 207 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 207 E CB 0.000 29.703 29.700 0.004 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440