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 1pma_1_O DATA FIRST_RESID 13 DATA SEQUENCE TVFSPDGRLF QVEYAREAVK KGSTALGMKF ANGVLLISDK KVRSRLIEQN DATA SEQUENCE SIEKIQLIDD YVAAVTSGLV ADARVLVDFA RISAQQEKVT YGSLVNIENL DATA SEQUENCE VKRVADQMQQ YTQYGGVRPY GVSLIFAGID QIGPRLFDCD PAGTINEYKA DATA SEQUENCE TAIGSGKDAV VSFLEREYKE NLPEKEAVTL GIKALKSSLE EGEELKAPEI DATA SEQUENCE ASITVGNKYR IYDQEEVKKF L 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.597 174.700 -0.172 0.000 1.109 13 T CA 0.000 62.038 62.100 -0.103 0.000 1.349 13 T CB 0.000 68.797 68.868 -0.118 0.000 0.612 14 V N -0.554 119.253 119.914 -0.178 0.000 3.202 14 V HA 0.524 nan 4.120 nan 0.000 0.306 14 V C -1.481 174.478 176.094 -0.225 0.000 1.283 14 V CA -2.258 59.900 62.300 -0.236 0.000 1.065 14 V CB 2.600 34.374 31.823 -0.082 0.000 1.079 14 V HN -0.051 8.067 8.190 -0.121 0.000 0.448 15 F N 0.087 120.019 119.950 -0.030 0.000 2.427 15 F HA 0.357 nan 4.527 nan 0.000 0.352 15 F C 0.284 176.075 175.800 -0.014 0.000 1.100 15 F CA -0.568 57.403 58.000 -0.049 0.000 1.191 15 F CB 0.784 39.754 39.000 -0.051 0.000 1.128 15 F HN -0.005 8.280 8.300 -0.026 0.000 0.533 16 S N 4.177 119.979 115.700 0.170 0.000 2.624 16 S HA 0.286 nan 4.470 nan 0.000 0.263 16 S C -0.576 174.098 174.600 0.123 0.000 1.287 16 S CA -1.303 57.001 58.200 0.174 0.000 0.990 16 S CB -0.426 62.850 63.200 0.128 0.000 0.950 16 S HN 0.425 8.798 8.310 0.105 0.000 0.561 17 P HA -0.058 nan 4.420 nan 0.000 0.228 17 P C -1.310 176.005 177.300 0.024 0.000 1.151 17 P CA 1.714 64.852 63.100 0.064 0.000 0.770 17 P CB -0.307 31.435 31.700 0.069 0.000 0.786 18 D N -5.361 115.052 120.400 0.022 0.000 2.363 18 D HA -0.067 nan 4.640 nan 0.000 0.214 18 D C 0.719 176.978 176.300 -0.068 0.000 1.093 18 D CA -0.574 53.415 54.000 -0.018 0.000 0.837 18 D CB -0.791 40.011 40.800 0.003 0.000 0.948 18 D HN -0.601 7.717 8.370 0.045 0.080 0.507 19 G N 1.513 110.266 108.800 -0.079 0.000 2.225 19 G HA2 -0.515 nan 3.960 nan 0.000 0.264 19 G HA3 -0.515 nan 3.960 nan 0.000 0.264 19 G C -1.339 173.538 174.900 -0.038 0.000 1.060 19 G CA 0.449 45.462 45.100 -0.145 0.000 0.833 19 G HN 0.071 8.168 8.290 -0.037 0.171 0.498 20 R N -1.801 118.678 120.500 -0.035 0.000 2.744 20 R HA 0.348 nan 4.340 nan 0.000 0.279 20 R C -1.091 175.072 176.300 -0.228 0.000 0.977 20 R CA -1.829 54.168 56.100 -0.170 0.000 0.906 20 R CB 3.251 33.284 30.300 -0.446 0.000 1.197 20 R HN -0.304 7.934 8.270 -0.054 0.000 0.463 21 L N 4.069 125.164 121.223 -0.212 0.000 2.328 21 L HA 0.242 nan 4.340 nan 0.000 0.280 21 L C 0.286 176.980 176.870 -0.294 0.000 1.111 21 L CA -2.335 52.363 54.840 -0.237 0.000 0.909 21 L CB -2.265 39.676 42.059 -0.197 0.000 1.277 21 L HN 0.813 8.950 8.230 -0.156 0.000 0.433 22 F N 5.059 124.875 119.950 -0.224 0.000 2.120 22 F HA -0.534 nan 4.527 nan 0.000 0.300 22 F C 1.694 177.069 175.800 -0.708 0.000 1.095 22 F CA 4.539 62.255 58.000 -0.473 0.000 1.249 22 F CB -0.306 38.424 39.000 -0.450 0.000 0.995 22 F HN -0.289 7.859 8.300 -0.252 0.000 0.480 23 Q N -2.205 117.456 119.800 -0.232 0.000 2.096 23 Q HA -0.328 nan 4.340 nan 0.000 0.204 23 Q C 2.513 178.458 176.000 -0.093 0.000 0.982 23 Q CA 3.180 58.892 55.803 -0.152 0.000 0.850 23 Q CB -0.753 27.963 28.738 -0.037 0.000 0.901 23 Q HN 0.051 8.236 8.270 -0.124 0.010 0.422 24 V N 1.020 120.878 119.914 -0.094 0.000 2.407 24 V HA -0.400 nan 4.120 nan 0.000 0.248 24 V C 1.998 178.082 176.094 -0.018 0.000 1.055 24 V CA 3.622 65.898 62.300 -0.040 0.000 1.049 24 V CB -0.490 31.303 31.823 -0.049 0.000 0.662 24 V HN -0.269 7.761 8.190 -0.126 0.085 0.455 25 E N 0.116 120.274 120.200 -0.070 0.000 2.028 25 E HA -0.337 nan 4.350 nan 0.000 0.191 25 E C 2.601 179.303 176.600 0.170 0.000 0.988 25 E CA 3.242 59.652 56.400 0.016 0.000 0.799 25 E CB -0.584 29.113 29.700 -0.005 0.000 0.755 25 E HN -0.388 7.776 8.360 -0.155 0.103 0.447 26 Y N -1.014 119.347 120.300 0.101 0.000 2.207 26 Y HA -0.335 nan 4.550 nan 0.000 0.287 26 Y C 2.224 178.151 175.900 0.046 0.000 1.156 26 Y CA 0.546 58.689 58.100 0.072 0.000 1.182 26 Y CB -1.547 36.953 38.460 0.067 0.000 0.979 26 Y HN -0.042 8.152 8.280 -0.143 0.000 0.521 27 A N -1.137 121.798 122.820 0.192 0.000 1.865 27 A HA -0.410 nan 4.320 nan 0.000 0.217 27 A C 2.174 179.813 177.584 0.092 0.000 1.191 27 A CA 3.004 55.108 52.037 0.111 0.000 0.623 27 A CB -0.900 18.145 19.000 0.076 0.000 0.826 27 A HN 0.106 8.348 8.150 0.165 0.007 0.444 28 R N -2.308 118.246 120.500 0.089 0.000 2.103 28 R HA -0.438 nan 4.340 nan 0.000 0.242 28 R C 2.674 179.017 176.300 0.072 0.000 1.142 28 R CA 3.465 59.607 56.100 0.071 0.000 0.960 28 R CB -0.360 29.980 30.300 0.067 0.000 0.858 28 R HN -0.298 7.957 8.270 0.090 0.069 0.439 29 E N -1.677 118.584 120.200 0.100 0.000 2.085 29 E HA -0.308 nan 4.350 nan 0.000 0.194 29 E C 1.966 178.596 176.600 0.049 0.000 0.994 29 E CA 2.745 59.192 56.400 0.078 0.000 0.801 29 E CB -0.716 29.040 29.700 0.094 0.000 0.743 29 E HN -0.344 8.005 8.360 0.139 0.095 0.453 30 A N -1.838 121.014 122.820 0.052 0.000 1.917 30 A HA -0.210 nan 4.320 nan 0.000 0.219 30 A C 2.701 180.297 177.584 0.020 0.000 1.182 30 A CA 2.940 54.995 52.037 0.031 0.000 0.633 30 A CB -0.953 18.068 19.000 0.034 0.000 0.819 30 A HN -0.315 7.801 8.150 0.075 0.079 0.448 31 V N -4.958 114.970 119.914 0.024 0.000 2.515 31 V HA -0.272 nan 4.120 nan 0.000 0.250 31 V C 1.763 177.860 176.094 0.005 0.000 1.058 31 V CA 3.159 65.465 62.300 0.011 0.000 1.064 31 V CB -0.712 31.117 31.823 0.011 0.000 0.675 31 V HN -0.607 7.497 8.190 0.036 0.107 0.461 32 K N -0.749 119.659 120.400 0.013 0.000 2.211 32 K HA -0.256 nan 4.320 nan 0.000 0.203 32 K C 1.336 177.939 176.600 0.004 0.000 1.050 32 K CA 2.976 59.269 56.287 0.010 0.000 0.945 32 K CB -0.292 32.219 32.500 0.019 0.000 0.732 32 K HN -0.376 7.768 8.250 0.023 0.120 0.451 33 K N -2.813 117.589 120.400 0.004 0.000 2.458 33 K HA -0.082 nan 4.320 nan 0.000 0.194 33 K C 0.367 176.963 176.600 -0.006 0.000 1.024 33 K CA -0.460 55.826 56.287 -0.001 0.000 1.108 33 K CB -0.277 32.223 32.500 -0.000 0.000 0.846 33 K HN -0.752 7.472 8.250 0.008 0.031 0.518 34 G N -0.031 108.763 108.800 -0.009 0.000 2.522 34 G HA2 0.140 nan 3.960 nan 0.000 0.304 34 G HA3 0.140 nan 3.960 nan 0.000 0.304 34 G C -1.736 173.152 174.900 -0.021 0.000 1.210 34 G CA -2.003 43.088 45.100 -0.016 0.000 0.960 34 G HN -0.605 7.486 8.290 -0.007 0.194 0.497 35 S N -1.802 113.882 115.700 -0.026 0.000 2.569 35 S HA -0.131 nan 4.470 nan 0.000 0.274 35 S C 0.028 174.605 174.600 -0.038 0.000 1.353 35 S CA 0.609 58.791 58.200 -0.031 0.000 1.023 35 S CB 0.789 63.969 63.200 -0.034 0.000 0.876 35 S HN 0.206 8.500 8.310 -0.027 0.000 0.540 36 T N 3.389 117.919 114.554 -0.040 0.000 2.875 36 T HA 0.546 nan 4.350 nan 0.000 0.284 36 T C -2.143 172.520 174.700 -0.061 0.000 0.995 36 T CA -0.700 61.371 62.100 -0.047 0.000 1.060 36 T CB 1.229 70.073 68.868 -0.039 0.000 0.967 36 T HN 0.214 8.433 8.240 -0.036 0.000 0.476 37 A N 5.820 128.596 122.820 -0.074 0.000 2.612 37 A HA 1.163 nan 4.320 nan 0.000 0.293 37 A C -3.145 174.378 177.584 -0.101 0.000 1.075 37 A CA -0.521 51.464 52.037 -0.087 0.000 0.680 37 A CB 3.259 22.207 19.000 -0.087 0.000 1.279 37 A HN 0.901 9.007 8.150 -0.074 0.000 0.411 38 L N -5.398 115.762 121.223 -0.105 0.000 2.654 38 L HA 1.013 nan 4.340 nan 0.000 0.257 38 L C -1.913 174.899 176.870 -0.097 0.000 1.093 38 L CA -1.755 53.014 54.840 -0.117 0.000 0.903 38 L CB 3.207 45.193 42.059 -0.123 0.000 1.520 38 L HN 1.094 9.263 8.230 -0.101 0.000 0.402 39 G N -4.777 103.966 108.800 -0.094 0.000 2.646 39 G HA2 0.831 nan 3.960 nan 0.000 0.291 39 G HA3 0.831 nan 3.960 nan 0.000 0.291 39 G C -3.339 171.535 174.900 -0.043 0.000 1.445 39 G CA 0.362 45.436 45.100 -0.044 0.000 0.814 39 G HN 0.510 8.725 8.290 -0.125 0.000 0.495 40 M N -4.448 115.169 119.600 0.028 0.000 2.426 40 M HA 0.636 nan 4.480 nan 0.000 0.289 40 M C -2.145 174.239 176.300 0.140 0.000 1.168 40 M CA -0.220 55.105 55.300 0.041 0.000 0.933 40 M CB 4.216 36.861 32.600 0.075 0.000 1.750 40 M HN 0.409 8.742 8.290 0.070 0.000 0.494 41 K N 0.526 120.990 120.400 0.106 0.000 2.237 41 K HA 0.548 nan 4.320 nan 0.000 0.270 41 K C -0.510 176.230 176.600 0.233 0.000 1.015 41 K CA 1.155 57.477 56.287 0.058 0.000 0.949 41 K CB 1.040 33.558 32.500 0.030 0.000 0.976 41 K HN 0.552 8.838 8.250 0.060 0.000 0.472 42 F N -2.007 118.002 119.950 0.098 0.000 3.012 42 F HA 0.699 nan 4.527 nan 0.000 0.346 42 F C 0.268 176.096 175.800 0.047 0.000 1.239 42 F CA -2.405 55.642 58.000 0.079 0.000 1.028 42 F CB 0.758 39.794 39.000 0.060 0.000 1.497 42 F HN 0.526 8.576 8.300 -0.416 0.000 0.521 43 A N 1.587 124.738 122.820 0.551 0.000 1.906 43 A HA -0.482 nan 4.320 nan 0.000 0.236 43 A C 0.363 178.026 177.584 0.131 0.000 1.793 43 A CA 2.991 55.217 52.037 0.315 0.000 0.813 43 A CB -0.827 18.389 19.000 0.360 0.000 0.841 43 A HN 0.423 8.952 8.150 0.632 0.000 0.491 44 N N -1.339 117.415 118.700 0.090 0.000 2.536 44 N HA 0.189 nan 4.740 nan 0.000 0.286 44 N C -1.708 173.658 175.510 -0.241 0.000 1.577 44 N CA -1.094 51.926 53.050 -0.050 0.000 0.883 44 N CB 1.099 39.603 38.487 0.029 0.000 1.390 44 N HN 0.110 8.658 8.380 0.280 0.000 0.491 45 G N -1.977 106.399 108.800 -0.706 0.000 2.578 45 G HA2 0.649 nan 3.960 nan 0.000 0.302 45 G HA3 0.649 nan 3.960 nan 0.000 0.302 45 G C -3.750 170.418 174.900 -1.220 0.000 1.243 45 G CA 0.376 44.938 45.100 -0.896 0.000 0.843 45 G HN -0.826 6.956 8.290 -0.847 0.000 0.486 46 V N -1.077 118.322 119.914 -0.859 0.000 3.048 46 V HA 0.952 nan 4.120 nan 0.000 0.303 46 V C -2.544 173.579 176.094 0.048 0.000 1.214 46 V CA -1.652 60.432 62.300 -0.361 0.000 0.984 46 V CB 3.743 35.485 31.823 -0.136 0.000 1.054 46 V HN 0.090 7.909 8.190 -0.618 0.000 0.430 47 L N 2.602 123.978 121.223 0.255 0.000 2.354 47 L HA 1.182 nan 4.340 nan 0.000 0.264 47 L C -2.575 174.367 176.870 0.119 0.000 1.008 47 L CA -1.782 53.206 54.840 0.247 0.000 0.819 47 L CB 3.678 45.876 42.059 0.232 0.000 1.339 47 L HN 0.056 8.433 8.230 0.245 0.000 0.420 48 L N 0.729 121.998 121.223 0.076 0.000 2.362 48 L HA 1.009 nan 4.340 nan 0.000 0.271 48 L C -2.217 174.608 176.870 -0.076 0.000 1.002 48 L CA -0.931 53.912 54.840 0.005 0.000 0.818 48 L CB 4.271 46.341 42.059 0.019 0.000 1.298 48 L HN 0.559 8.848 8.230 0.098 0.000 0.420 49 I N 3.788 124.300 120.570 -0.097 0.000 2.680 49 I HA 0.728 nan 4.170 nan 0.000 0.291 49 I C -3.254 172.799 176.117 -0.106 0.000 1.244 49 I CA -1.407 59.816 61.300 -0.127 0.000 1.042 49 I CB 4.326 42.226 38.000 -0.167 0.000 1.277 49 I HN 1.051 9.211 8.210 -0.084 0.000 0.423 50 S N 6.648 122.290 115.700 -0.096 0.000 2.570 50 S HA 0.614 nan 4.470 nan 0.000 0.286 50 S C -2.276 172.283 174.600 -0.068 0.000 1.099 50 S CA -1.786 56.366 58.200 -0.081 0.000 0.913 50 S CB 2.556 65.710 63.200 -0.075 0.000 1.085 50 S HN 0.980 9.121 8.310 -0.100 0.109 0.480 51 D N 4.037 124.401 120.400 -0.058 0.000 2.352 51 D HA 0.126 nan 4.640 nan 0.000 0.245 51 D C -1.271 175.007 176.300 -0.037 0.000 1.224 51 D CA -0.943 53.030 54.000 -0.046 0.000 0.879 51 D CB 0.770 41.546 40.800 -0.040 0.000 1.057 51 D HN 0.311 8.645 8.370 -0.060 0.000 0.491 52 K N 6.934 127.314 120.400 -0.032 0.000 2.142 52 K HA -0.020 nan 4.320 nan 0.000 0.250 52 K C -0.950 175.639 176.600 -0.017 0.000 1.148 52 K CA -0.805 55.468 56.287 -0.024 0.000 1.040 52 K CB -0.293 32.194 32.500 -0.021 0.000 1.569 52 K HN -0.246 7.984 8.250 -0.033 0.000 0.361 53 K N 4.250 124.640 120.400 -0.017 0.000 2.273 53 K HA -0.020 nan 4.320 nan 0.000 0.287 53 K C -0.869 175.725 176.600 -0.010 0.000 1.089 53 K CA -0.317 55.963 56.287 -0.012 0.000 0.909 53 K CB 0.438 32.930 32.500 -0.013 0.000 1.123 53 K HN -0.411 7.794 8.250 -0.021 0.032 0.473 54 V N 4.704 124.613 119.914 -0.007 0.000 2.612 54 V HA 0.247 nan 4.120 nan 0.000 0.301 54 V C -0.369 175.723 176.094 -0.004 0.000 1.046 54 V CA -0.701 61.596 62.300 -0.005 0.000 0.946 54 V CB 1.634 33.455 31.823 -0.004 0.000 1.003 54 V HN 0.297 8.484 8.190 -0.006 0.000 0.459 55 R N 5.584 126.082 120.500 -0.004 0.000 1.758 55 R HA 0.206 nan 4.340 nan 0.000 0.141 55 R C 0.134 176.433 176.300 -0.002 0.000 2.075 55 R CA 0.202 56.300 56.100 -0.003 0.000 1.687 55 R CB 0.232 30.529 30.300 -0.004 0.000 1.239 55 R HN 0.283 8.551 8.270 -0.004 0.000 0.477 56 S N -1.064 114.635 115.700 -0.002 0.000 2.576 56 S HA 0.100 nan 4.470 nan 0.000 0.272 56 S C 1.724 176.324 174.600 -0.000 0.000 1.352 56 S CA -0.149 58.050 58.200 -0.001 0.000 1.021 56 S CB 0.651 63.851 63.200 -0.001 0.000 0.887 56 S HN -0.056 8.252 8.310 -0.002 0.000 0.542 57 R N 2.266 122.766 120.500 0.000 0.000 2.240 57 R HA -0.070 nan 4.340 nan 0.000 0.203 57 R C 0.593 176.894 176.300 0.001 0.000 1.011 57 R CA 1.592 57.693 56.100 0.001 0.000 1.007 57 R CB -0.190 30.111 30.300 0.001 0.000 0.911 57 R HN 0.545 8.815 8.270 0.000 0.000 0.468 58 L N -2.110 119.113 121.223 0.000 0.000 2.552 58 L HA -0.085 nan 4.340 nan 0.000 0.227 58 L C 0.201 177.071 176.870 -0.000 0.000 1.146 58 L CA 0.166 55.006 54.840 0.000 0.000 0.858 58 L CB -0.315 41.744 42.059 -0.000 0.000 0.969 58 L HN -0.252 7.927 8.230 -0.000 0.051 0.451 59 I N -1.247 119.323 120.570 -0.000 0.000 2.662 59 I HA -0.045 nan 4.170 nan 0.000 0.291 59 I C 1.202 177.319 176.117 -0.000 0.000 1.046 59 I CA -0.858 60.441 61.300 -0.001 0.000 1.361 59 I CB 0.141 38.140 38.000 -0.002 0.000 1.429 59 I HN -0.949 7.199 8.210 -0.000 0.062 0.558 60 E N 6.812 127.012 120.200 -0.000 0.000 2.594 60 E HA 0.025 nan 4.350 nan 0.000 0.300 60 E C -0.248 176.352 176.600 0.001 0.000 1.568 60 E CA -1.046 55.355 56.400 0.001 0.000 1.811 60 E CB -1.954 27.746 29.700 0.001 0.000 1.458 60 E HN 0.427 8.787 8.360 -0.001 0.000 0.470 61 Q N 1.321 121.121 119.800 0.001 0.000 2.547 61 Q HA -0.653 nan 4.340 nan 0.000 0.463 61 Q C 0.810 176.810 176.000 0.000 0.000 0.559 61 Q CA 2.343 58.147 55.803 0.001 0.000 0.977 61 Q CB -2.243 26.498 28.738 0.004 0.000 2.344 61 Q HN -0.118 8.066 8.270 0.001 0.086 1.049 62 N N 0.548 119.250 118.700 0.003 0.000 2.187 62 N HA -0.404 nan 4.740 nan 0.000 0.194 62 N C 2.133 177.642 175.510 -0.002 0.000 1.002 62 N CA 2.669 55.720 53.050 0.002 0.000 0.882 62 N CB -0.425 38.066 38.487 0.006 0.000 1.003 62 N HN 0.254 8.637 8.380 0.005 0.000 0.443 63 S N 0.577 116.276 115.700 -0.002 0.000 2.441 63 S HA -0.307 nan 4.470 nan 0.000 0.242 63 S C 1.195 175.792 174.600 -0.007 0.000 1.018 63 S CA 2.941 61.139 58.200 -0.003 0.000 0.988 63 S CB 0.034 63.233 63.200 -0.002 0.000 0.778 63 S HN -0.060 8.217 8.310 -0.000 0.033 0.498 64 I N 1.358 121.923 120.570 -0.008 0.000 2.664 64 I HA -0.045 nan 4.170 nan 0.000 0.291 64 I C -2.107 174.000 176.117 -0.017 0.000 1.120 64 I CA -1.445 59.848 61.300 -0.012 0.000 1.503 64 I CB -0.531 37.462 38.000 -0.011 0.000 1.506 64 I HN -0.516 7.645 8.210 -0.006 0.046 0.621 65 E N 3.515 123.704 120.200 -0.019 0.000 2.366 65 E HA -0.123 nan 4.350 nan 0.000 0.266 65 E C -0.926 175.653 176.600 -0.036 0.000 1.015 65 E CA 0.375 56.759 56.400 -0.026 0.000 0.906 65 E CB 0.088 29.772 29.700 -0.026 0.000 0.979 65 E HN -0.556 7.718 8.360 -0.015 0.077 0.443 66 K N 3.462 123.835 120.400 -0.044 0.000 2.276 66 K HA 0.058 nan 4.320 nan 0.000 0.198 66 K C 0.211 176.767 176.600 -0.073 0.000 1.052 66 K CA 0.842 57.096 56.287 -0.055 0.000 0.984 66 K CB 1.431 33.899 32.500 -0.054 0.000 0.836 66 K HN 0.155 8.931 8.250 -0.042 -0.551 0.490 67 I N -0.024 120.500 120.570 -0.077 0.000 2.325 67 I HA -0.044 nan 4.170 nan 0.000 0.291 67 I C -0.818 175.237 176.117 -0.104 0.000 1.019 67 I CA -0.018 61.221 61.300 -0.101 0.000 1.302 67 I CB -0.035 37.903 38.000 -0.104 0.000 1.401 67 I HN -0.279 8.287 8.210 -0.066 -0.395 0.485 68 Q N 7.279 127.011 119.800 -0.113 0.000 2.365 68 Q HA 0.394 nan 4.340 nan 0.000 0.269 68 Q C -1.513 174.420 176.000 -0.112 0.000 1.061 68 Q CA -2.104 53.643 55.803 -0.093 0.000 0.816 68 Q CB 4.004 32.708 28.738 -0.058 0.000 1.325 68 Q HN 0.747 8.943 8.270 -0.123 0.000 0.446 69 L N 2.172 123.336 121.223 -0.098 0.000 2.371 69 L HA 0.319 nan 4.340 nan 0.000 0.272 69 L C 0.154 177.016 176.870 -0.014 0.000 1.124 69 L CA 0.193 54.977 54.840 -0.094 0.000 0.816 69 L CB 0.744 42.757 42.059 -0.078 0.000 1.129 69 L HN 0.616 8.800 8.230 -0.077 0.000 0.448 70 I N 1.267 121.853 120.570 0.027 0.000 3.526 70 I HA -0.010 nan 4.170 nan 0.000 0.294 70 I C -0.122 176.036 176.117 0.068 0.000 1.229 70 I CA 0.903 62.243 61.300 0.067 0.000 1.408 70 I CB 1.174 39.245 38.000 0.117 0.000 1.127 70 I HN 0.688 8.911 8.210 0.022 0.000 0.439 71 D N -1.844 118.609 120.400 0.088 0.000 2.720 71 D HA 0.051 nan 4.640 nan 0.000 0.239 71 D C -1.559 174.845 176.300 0.172 0.000 1.218 71 D CA -0.209 53.868 54.000 0.127 0.000 0.748 71 D CB 2.208 43.093 40.800 0.143 0.000 1.387 71 D HN -0.695 7.724 8.370 0.083 0.000 0.438 72 D N 1.443 121.950 120.400 0.179 0.000 2.332 72 D HA -0.323 nan 4.640 nan 0.000 0.209 72 D C 0.836 177.122 176.300 -0.024 0.000 0.988 72 D CA 2.975 57.017 54.000 0.070 0.000 0.912 72 D CB -0.045 40.748 40.800 -0.012 0.000 0.899 72 D HN 0.470 8.948 8.370 0.181 0.000 0.477 73 Y N -5.604 114.817 120.300 0.202 0.000 2.557 73 Y HA 0.165 nan 4.550 nan 0.000 0.247 73 Y C -1.638 174.437 175.900 0.291 0.000 1.164 73 Y CA -1.318 56.900 58.100 0.197 0.000 1.218 73 Y CB -0.187 38.323 38.460 0.083 0.000 1.210 73 Y HN -0.597 8.219 8.280 0.487 -0.243 0.529 74 V N -1.392 118.798 119.914 0.460 0.000 2.697 74 V HA 0.644 nan 4.120 nan 0.000 0.300 74 V C -2.836 173.373 176.094 0.192 0.000 1.115 74 V CA -1.578 60.959 62.300 0.396 0.000 0.912 74 V CB 3.365 35.338 31.823 0.250 0.000 1.024 74 V HN 0.011 8.320 8.190 0.379 0.108 0.431 75 A N 7.195 130.061 122.820 0.078 0.000 2.386 75 A HA 1.191 nan 4.320 nan 0.000 0.308 75 A C -2.895 174.687 177.584 -0.003 0.000 1.128 75 A CA -2.637 49.285 52.037 -0.191 0.000 0.789 75 A CB 4.041 22.596 19.000 -0.742 0.000 1.325 75 A HN 1.192 9.527 8.150 0.308 0.000 0.437 76 A N -1.732 121.040 122.820 -0.080 0.000 2.572 76 A HA 0.954 nan 4.320 nan 0.000 0.295 76 A C -2.923 174.547 177.584 -0.190 0.000 1.072 76 A CA -1.034 50.906 52.037 -0.162 0.000 0.691 76 A CB 3.671 22.497 19.000 -0.290 0.000 1.291 76 A HN 0.699 8.779 8.150 -0.117 0.000 0.404 77 V N 0.853 120.634 119.914 -0.221 0.000 2.876 77 V HA 0.803 nan 4.120 nan 0.000 0.312 77 V C -2.485 173.490 176.094 -0.199 0.000 1.085 77 V CA -1.850 60.348 62.300 -0.170 0.000 0.945 77 V CB 4.067 35.812 31.823 -0.129 0.000 1.017 77 V HN 0.290 8.319 8.190 -0.268 0.000 0.428 78 T N 6.959 121.422 114.554 -0.151 0.000 2.888 78 T HA 0.792 nan 4.350 nan 0.000 0.288 78 T C -2.210 172.434 174.700 -0.093 0.000 1.063 78 T CA -1.832 60.185 62.100 -0.137 0.000 1.010 78 T CB 2.231 71.025 68.868 -0.124 0.000 1.214 78 T HN 0.103 8.269 8.240 -0.122 0.000 0.533 79 S N 1.901 117.556 115.700 -0.075 0.000 2.543 79 S HA 0.392 nan 4.470 nan 0.000 0.273 79 S C -1.893 172.688 174.600 -0.032 0.000 1.152 79 S CA -0.190 57.980 58.200 -0.051 0.000 0.910 79 S CB 1.531 64.700 63.200 -0.053 0.000 1.105 79 S HN 0.670 8.932 8.310 -0.080 0.000 0.465 80 G N 3.266 112.053 108.800 -0.021 0.000 2.255 80 G HA2 -0.113 nan 3.960 nan 0.000 0.216 80 G HA3 -0.113 nan 3.960 nan 0.000 0.216 80 G C -1.837 173.061 174.900 -0.004 0.000 1.307 80 G CA -0.444 44.652 45.100 -0.007 0.000 1.162 80 G HN -0.048 8.228 8.290 -0.023 0.000 0.494 81 L N 3.329 124.554 121.223 0.004 0.000 2.638 81 L HA 0.043 nan 4.340 nan 0.000 0.273 81 L C 1.451 178.323 176.870 0.003 0.000 1.147 81 L CA -0.087 54.755 54.840 0.002 0.000 0.941 81 L CB -2.008 40.053 42.059 0.003 0.000 1.251 81 L HN 0.284 8.520 8.230 0.010 0.000 0.479 82 V N 9.319 129.231 119.914 -0.003 0.000 2.250 82 V HA -0.481 nan 4.120 nan 0.000 0.250 82 V C 1.207 177.304 176.094 0.005 0.000 1.060 82 V CA 4.097 66.395 62.300 -0.004 0.000 1.030 82 V CB -0.170 31.649 31.823 -0.007 0.000 0.643 82 V HN 0.416 8.603 8.190 -0.005 0.000 0.445 83 A N -2.010 120.813 122.820 0.006 0.000 1.859 83 A HA -0.356 nan 4.320 nan 0.000 0.217 83 A C 1.813 179.416 177.584 0.030 0.000 1.198 83 A CA 3.452 55.496 52.037 0.012 0.000 0.629 83 A CB -0.962 18.041 19.000 0.004 0.000 0.830 83 A HN 0.333 8.484 8.150 0.002 0.000 0.446 84 D N -0.436 119.985 120.400 0.035 0.000 2.116 84 D HA -0.388 nan 4.640 nan 0.000 0.193 84 D C 2.020 178.385 176.300 0.108 0.000 0.998 84 D CA 3.154 57.212 54.000 0.097 0.000 0.836 84 D CB -0.630 40.227 40.800 0.096 0.000 0.951 84 D HN -0.273 8.107 8.370 0.016 0.000 0.449 85 A N -0.267 122.581 122.820 0.047 0.000 1.859 85 A HA -0.375 nan 4.320 nan 0.000 0.217 85 A C 1.851 179.442 177.584 0.011 0.000 1.198 85 A CA 3.189 55.230 52.037 0.008 0.000 0.629 85 A CB -0.700 18.290 19.000 -0.017 0.000 0.830 85 A HN 0.097 8.267 8.150 0.033 0.000 0.446 86 R N -1.755 118.756 120.500 0.019 0.000 2.112 86 R HA -0.382 nan 4.340 nan 0.000 0.242 86 R C 1.966 178.293 176.300 0.046 0.000 1.137 86 R CA 3.423 59.537 56.100 0.024 0.000 0.944 86 R CB 0.058 30.371 30.300 0.023 0.000 0.857 86 R HN -0.328 7.952 8.270 0.017 0.000 0.435 87 V N 0.253 120.208 119.914 0.068 0.000 2.332 87 V HA -0.334 nan 4.120 nan 0.000 0.248 87 V C 1.784 177.928 176.094 0.083 0.000 1.055 87 V CA 3.652 66.010 62.300 0.096 0.000 1.038 87 V CB -0.658 31.249 31.823 0.140 0.000 0.651 87 V HN -0.537 7.694 8.190 0.068 0.000 0.450 88 L N -1.428 119.807 121.223 0.020 0.000 2.131 88 L HA -0.331 nan 4.340 nan 0.000 0.210 88 L C 2.002 178.903 176.870 0.052 0.000 1.092 88 L CA 3.249 58.038 54.840 -0.085 0.000 0.759 88 L CB -0.377 41.566 42.059 -0.192 0.000 0.903 88 L HN -0.326 7.926 8.230 0.043 0.004 0.435 89 V N 0.696 120.642 119.914 0.055 0.000 2.270 89 V HA -0.533 nan 4.120 nan 0.000 0.245 89 V C 1.898 178.060 176.094 0.113 0.000 1.043 89 V CA 4.957 67.305 62.300 0.081 0.000 1.014 89 V CB -0.941 30.901 31.823 0.031 0.000 0.645 89 V HN 0.340 8.448 8.190 0.028 0.099 0.447 90 D N 0.198 120.656 120.400 0.097 0.000 2.158 90 D HA -0.331 nan 4.640 nan 0.000 0.197 90 D C 2.095 178.469 176.300 0.123 0.000 0.995 90 D CA 3.224 57.279 54.000 0.092 0.000 0.846 90 D CB -0.441 40.405 40.800 0.078 0.000 0.941 90 D HN -0.125 8.293 8.370 0.080 0.000 0.456 91 F N 0.536 120.490 119.950 0.006 0.000 2.102 91 F HA -0.403 nan 4.527 nan 0.000 0.298 91 F C 0.737 176.537 175.800 -0.000 0.000 1.105 91 F CA 3.534 61.533 58.000 -0.002 0.000 1.239 91 F CB -0.006 38.977 39.000 -0.027 0.000 0.991 91 F HN -0.188 8.261 8.300 0.261 0.008 0.474 92 A N -0.600 122.400 122.820 0.301 0.000 1.908 92 A HA -0.420 nan 4.320 nan 0.000 0.218 92 A C 2.088 179.692 177.584 0.034 0.000 1.181 92 A CA 3.297 55.442 52.037 0.180 0.000 0.627 92 A CB -0.936 18.233 19.000 0.283 0.000 0.818 92 A HN -0.246 8.049 8.150 0.351 0.066 0.445 93 R N -1.293 119.234 120.500 0.045 0.000 2.082 93 R HA -0.348 nan 4.340 nan 0.000 0.234 93 R C 2.399 178.673 176.300 -0.044 0.000 1.136 93 R CA 3.582 59.688 56.100 0.012 0.000 0.935 93 R CB 0.058 30.372 30.300 0.024 0.000 0.842 93 R HN -0.119 8.133 8.270 0.087 0.070 0.430 94 I N -3.409 117.110 120.570 -0.085 0.000 2.315 94 I HA -0.390 nan 4.170 nan 0.000 0.248 94 I C 1.419 177.423 176.117 -0.188 0.000 1.117 94 I CA 3.668 64.893 61.300 -0.125 0.000 1.404 94 I CB -0.433 37.482 38.000 -0.143 0.000 1.071 94 I HN -0.166 8.004 8.210 -0.067 0.000 0.419 95 S N 0.939 116.463 115.700 -0.293 0.000 2.368 95 S HA -0.452 nan 4.470 nan 0.000 0.225 95 S C 2.022 176.532 174.600 -0.151 0.000 1.030 95 S CA 3.552 61.567 58.200 -0.308 0.000 0.999 95 S CB -0.236 62.722 63.200 -0.404 0.000 0.844 95 S HN 0.245 8.244 8.310 -0.338 0.108 0.459 96 A N 1.122 123.880 122.820 -0.103 0.000 1.865 96 A HA -0.323 nan 4.320 nan 0.000 0.217 96 A C 2.209 179.769 177.584 -0.040 0.000 1.191 96 A CA 3.271 55.274 52.037 -0.057 0.000 0.623 96 A CB -1.005 17.981 19.000 -0.024 0.000 0.826 96 A HN 0.063 8.063 8.150 -0.103 0.088 0.444 97 Q N -2.017 117.758 119.800 -0.042 0.000 2.112 97 Q HA -0.415 nan 4.340 nan 0.000 0.206 97 Q C 2.832 178.810 176.000 -0.037 0.000 0.987 97 Q CA 2.707 58.491 55.803 -0.031 0.000 0.858 97 Q CB -0.812 27.905 28.738 -0.034 0.000 0.905 97 Q HN -0.341 7.899 8.270 -0.050 0.000 0.420 98 Q N -0.596 119.168 119.800 -0.060 0.000 2.045 98 Q HA -0.425 nan 4.340 nan 0.000 0.206 98 Q C 2.152 178.140 176.000 -0.021 0.000 0.991 98 Q CA 3.410 59.179 55.803 -0.057 0.000 0.851 98 Q CB -0.292 28.395 28.738 -0.086 0.000 0.911 98 Q HN 0.110 8.329 8.270 -0.084 0.000 0.418 99 E N -0.256 119.948 120.200 0.007 0.000 2.058 99 E HA -0.391 nan 4.350 nan 0.000 0.194 99 E C 2.183 178.842 176.600 0.097 0.000 0.997 99 E CA 3.112 59.569 56.400 0.096 0.000 0.801 99 E CB -0.268 29.473 29.700 0.068 0.000 0.746 99 E HN -0.473 7.873 8.360 -0.023 0.000 0.450 100 K N -1.092 119.329 120.400 0.035 0.000 2.074 100 K HA -0.362 nan 4.320 nan 0.000 0.209 100 K C 2.885 179.492 176.600 0.012 0.000 1.048 100 K CA 3.291 59.592 56.287 0.024 0.000 0.926 100 K CB -0.119 32.383 32.500 0.004 0.000 0.713 100 K HN -0.373 7.885 8.250 0.012 0.000 0.444 101 V N -1.637 118.270 119.914 -0.011 0.000 2.667 101 V HA -0.235 nan 4.120 nan 0.000 0.252 101 V C 1.648 177.701 176.094 -0.069 0.000 1.065 101 V CA 2.992 65.271 62.300 -0.034 0.000 1.083 101 V CB -0.352 31.448 31.823 -0.040 0.000 0.692 101 V HN 0.321 8.397 8.190 -0.013 0.106 0.468 102 T N -0.602 113.892 114.554 -0.100 0.000 2.939 102 T HA -0.079 nan 4.350 nan 0.000 0.254 102 T C 1.086 175.579 174.700 -0.344 0.000 1.041 102 T CA 2.031 63.979 62.100 -0.253 0.000 1.142 102 T CB 0.502 69.147 68.868 -0.372 0.000 0.874 102 T HN -0.189 7.923 8.240 -0.053 0.096 0.452 103 Y N -0.823 119.458 120.300 -0.033 0.000 2.478 103 Y HA 0.202 nan 4.550 nan 0.000 0.261 103 Y C 1.081 176.962 175.900 -0.032 0.000 1.127 103 Y CA 0.663 58.744 58.100 -0.031 0.000 1.288 103 Y CB 0.902 39.341 38.460 -0.034 0.000 1.084 103 Y HN 0.288 8.603 8.280 0.058 0.000 0.530 104 G N -2.117 106.732 108.800 0.082 0.000 2.175 104 G HA2 -0.407 nan 3.960 nan 0.000 0.244 104 G HA3 -0.407 nan 3.960 nan 0.000 0.244 104 G C -0.717 174.201 174.900 0.029 0.000 0.982 104 G CA -0.028 45.095 45.100 0.038 0.000 0.641 104 G HN -0.127 8.108 8.290 0.059 0.090 0.527 105 S N -1.627 114.102 115.700 0.049 0.000 2.579 105 S HA 0.022 nan 4.470 nan 0.000 0.290 105 S C -1.792 172.803 174.600 -0.009 0.000 1.123 105 S CA -0.262 57.936 58.200 -0.002 0.000 0.894 105 S CB 1.395 64.578 63.200 -0.028 0.000 1.095 105 S HN -0.427 7.876 8.310 0.108 0.072 0.450 106 L N 7.868 129.067 121.223 -0.040 0.000 2.401 106 L HA 0.203 nan 4.340 nan 0.000 0.283 106 L C -1.415 175.411 176.870 -0.074 0.000 1.151 106 L CA -0.391 54.419 54.840 -0.051 0.000 0.942 106 L CB -1.056 40.977 42.059 -0.043 0.000 1.283 106 L HN 0.232 8.429 8.230 -0.055 0.000 0.442 107 V N 6.745 126.605 119.914 -0.089 0.000 2.307 107 V HA -0.062 nan 4.120 nan 0.000 0.245 107 V C -1.102 174.947 176.094 -0.075 0.000 1.045 107 V CA 1.991 64.237 62.300 -0.089 0.000 1.024 107 V CB 0.615 32.371 31.823 -0.111 0.000 0.651 107 V HN -0.209 8.014 8.190 -0.101 -0.094 0.449 108 N N -3.272 115.375 118.700 -0.088 0.000 2.483 108 N HA 0.245 nan 4.740 nan 0.000 0.267 108 N C 0.561 176.019 175.510 -0.087 0.000 0.998 108 N CA -1.517 51.493 53.050 -0.065 0.000 0.918 108 N CB 1.090 39.539 38.487 -0.064 0.000 1.215 108 N HN -0.709 7.603 8.380 -0.114 0.000 0.500 109 I N 6.888 127.421 120.570 -0.061 0.000 2.454 109 I HA -0.428 nan 4.170 nan 0.000 0.254 109 I C 0.180 176.118 176.117 -0.298 0.000 1.156 109 I CA 2.539 63.770 61.300 -0.116 0.000 1.433 109 I CB 0.359 38.354 38.000 -0.009 0.000 1.082 109 I HN 0.058 8.525 8.210 -0.013 -0.265 0.432 110 E N 0.087 120.118 120.200 -0.282 0.000 2.160 110 E HA -0.470 nan 4.350 nan 0.000 0.195 110 E C 1.870 178.224 176.600 -0.410 0.000 0.991 110 E CA 3.512 59.576 56.400 -0.559 0.000 0.810 110 E CB -0.500 29.153 29.700 -0.079 0.000 0.742 110 E HN 0.079 8.678 8.360 -0.087 -0.291 0.466 111 N N -0.451 118.102 118.700 -0.246 0.000 2.216 111 N HA -0.232 nan 4.740 nan 0.000 0.183 111 N C 2.031 177.410 175.510 -0.217 0.000 1.017 111 N CA 2.974 55.910 53.050 -0.189 0.000 0.861 111 N CB 0.187 38.592 38.487 -0.137 0.000 0.986 111 N HN -0.605 7.534 8.380 -0.196 0.124 0.428 112 L N 0.066 121.131 121.223 -0.264 0.000 1.989 112 L HA -0.290 nan 4.340 nan 0.000 0.211 112 L C 1.427 178.049 176.870 -0.415 0.000 1.071 112 L CA 3.258 57.925 54.840 -0.288 0.000 0.749 112 L CB -0.256 41.620 42.059 -0.305 0.000 0.890 112 L HN -0.622 7.365 8.230 -0.257 0.089 0.431 113 V N -1.193 118.332 119.914 -0.648 0.000 2.343 113 V HA -0.539 nan 4.120 nan 0.000 0.247 113 V C 1.510 177.396 176.094 -0.347 0.000 1.051 113 V CA 4.215 66.062 62.300 -0.755 0.000 1.036 113 V CB -0.719 30.580 31.823 -0.873 0.000 0.654 113 V HN -0.396 7.400 8.190 -0.656 0.000 0.451 114 K N -0.686 119.542 120.400 -0.286 0.000 2.063 114 K HA -0.434 nan 4.320 nan 0.000 0.208 114 K C 2.009 178.569 176.600 -0.066 0.000 1.048 114 K CA 3.994 60.198 56.287 -0.138 0.000 0.928 114 K CB -0.392 32.041 32.500 -0.112 0.000 0.713 114 K HN -0.096 7.878 8.250 -0.359 0.060 0.442 115 R N -0.827 119.640 120.500 -0.055 0.000 2.066 115 R HA -0.248 nan 4.340 nan 0.000 0.232 115 R C 2.078 178.452 176.300 0.123 0.000 1.131 115 R CA 3.326 59.459 56.100 0.056 0.000 0.955 115 R CB 0.043 30.390 30.300 0.077 0.000 0.851 115 R HN -0.221 7.984 8.270 -0.108 0.000 0.432 116 V N -0.622 119.347 119.914 0.093 0.000 2.407 116 V HA -0.323 nan 4.120 nan 0.000 0.248 116 V C 1.172 177.212 176.094 -0.091 0.000 1.055 116 V CA 3.058 65.379 62.300 0.034 0.000 1.049 116 V CB -0.592 31.306 31.823 0.124 0.000 0.662 116 V HN -0.462 7.729 8.190 0.003 0.000 0.455 117 A N -0.867 121.933 122.820 -0.034 0.000 1.902 117 A HA -0.360 nan 4.320 nan 0.000 0.217 117 A C 1.739 179.309 177.584 -0.022 0.000 1.181 117 A CA 3.565 55.590 52.037 -0.019 0.000 0.623 117 A CB -0.858 18.149 19.000 0.011 0.000 0.818 117 A HN 0.468 8.589 8.150 -0.036 0.007 0.443 118 D N -1.284 119.113 120.400 -0.005 0.000 2.144 118 D HA -0.318 nan 4.640 nan 0.000 0.199 118 D C 2.574 178.890 176.300 0.027 0.000 0.984 118 D CA 3.340 57.357 54.000 0.028 0.000 0.834 118 D CB -0.603 40.226 40.800 0.049 0.000 0.955 118 D HN -0.191 8.178 8.370 -0.002 0.000 0.465 119 Q N -0.359 119.398 119.800 -0.071 0.000 2.014 119 Q HA -0.337 nan 4.340 nan 0.000 0.207 119 Q C 2.458 178.455 176.000 -0.005 0.000 0.993 119 Q CA 2.946 58.660 55.803 -0.147 0.000 0.850 119 Q CB -0.152 28.186 28.738 -0.667 0.000 0.916 119 Q HN -0.527 7.680 8.270 -0.095 0.006 0.417 120 M N -1.403 118.108 119.600 -0.148 0.000 2.106 120 M HA -0.404 nan 4.480 nan 0.000 0.259 120 M C 2.622 179.016 176.300 0.158 0.000 1.068 120 M CA 3.735 59.013 55.300 -0.038 0.000 1.100 120 M CB -0.196 32.342 32.600 -0.103 0.000 1.351 120 M HN -0.564 7.586 8.290 -0.234 0.000 0.404 121 Q N -1.200 118.665 119.800 0.108 0.000 2.181 121 Q HA -0.310 nan 4.340 nan 0.000 0.205 121 Q C 2.843 178.938 176.000 0.158 0.000 0.980 121 Q CA 3.125 58.993 55.803 0.110 0.000 0.862 121 Q CB -0.449 28.329 28.738 0.068 0.000 0.905 121 Q HN 0.042 8.283 8.270 0.054 0.061 0.429 122 Q N -0.317 119.628 119.800 0.243 0.000 2.061 122 Q HA -0.329 nan 4.340 nan 0.000 0.204 122 Q C 2.095 178.244 176.000 0.249 0.000 0.984 122 Q CA 3.256 59.237 55.803 0.297 0.000 0.846 122 Q CB -0.149 28.759 28.738 0.284 0.000 0.902 122 Q HN -0.156 8.144 8.270 0.234 0.110 0.421 123 Y N -3.811 116.584 120.300 0.157 0.000 2.680 123 Y HA -0.134 nan 4.550 nan 0.000 0.303 123 Y C 1.158 177.084 175.900 0.043 0.000 1.166 123 Y CA 1.588 59.757 58.100 0.115 0.000 1.344 123 Y CB -1.020 37.515 38.460 0.125 0.000 1.002 123 Y HN -0.569 8.183 8.280 0.786 0.000 0.537 124 T N -1.080 113.558 114.554 0.141 0.000 3.043 124 T HA -0.040 nan 4.350 nan 0.000 0.263 124 T C 0.300 174.946 174.700 -0.091 0.000 1.094 124 T CA 2.304 64.417 62.100 0.021 0.000 1.127 124 T CB 0.065 68.939 68.868 0.010 0.000 0.905 124 T HN -0.198 7.927 8.240 0.169 0.217 0.490 125 Q N -3.926 115.789 119.800 -0.142 0.000 2.171 125 Q HA 0.086 nan 4.340 nan 0.000 0.250 125 Q C 1.663 177.468 176.000 -0.325 0.000 0.791 125 Q CA 0.160 55.795 55.803 -0.280 0.000 0.950 125 Q CB 1.755 30.272 28.738 -0.369 0.000 1.151 125 Q HN -0.339 7.740 8.270 -0.091 0.137 0.480 126 Y N 3.673 123.915 120.300 -0.096 0.000 3.180 126 Y HA -0.310 nan 4.550 nan 0.000 0.386 126 Y C 0.690 176.524 175.900 -0.110 0.000 1.054 126 Y CA 0.104 58.134 58.100 -0.117 0.000 2.020 126 Y CB -2.583 35.775 38.460 -0.169 0.000 2.171 126 Y HN -0.111 8.117 8.280 -0.086 0.000 0.415 127 G N 2.123 110.928 108.800 0.009 0.000 2.672 127 G HA2 -0.450 nan 3.960 nan 0.000 0.324 127 G HA3 -0.450 nan 3.960 nan 0.000 0.324 127 G C 0.377 175.277 174.900 0.000 0.000 1.286 127 G CA -0.307 44.794 45.100 0.002 0.000 1.004 127 G HN -0.033 8.132 8.290 -0.062 0.087 0.548 128 G N 0.629 109.430 108.800 0.001 0.000 2.686 128 G HA2 -0.096 nan 3.960 nan 0.000 0.280 128 G HA3 -0.096 nan 3.960 nan 0.000 0.280 128 G C -1.403 173.491 174.900 -0.010 0.000 0.666 128 G CA 0.517 45.614 45.100 -0.004 0.000 2.114 128 G HN -0.011 8.283 8.290 0.006 0.000 0.553 129 V N 2.050 121.966 119.914 0.004 0.000 2.971 129 V HA 0.080 nan 4.120 nan 0.000 0.281 129 V C -2.519 173.623 176.094 0.080 0.000 1.470 129 V CA -0.412 61.908 62.300 0.034 0.000 0.966 129 V CB 3.324 35.136 31.823 -0.019 0.000 1.156 129 V HN -0.385 7.773 8.190 0.009 0.037 0.441 130 R N 7.336 127.877 120.500 0.068 0.000 2.298 130 R HA 0.413 nan 4.340 nan 0.000 0.310 130 R C -1.580 174.726 176.300 0.010 0.000 1.068 130 R CA -1.448 54.672 56.100 0.032 0.000 0.957 130 R CB 0.519 30.810 30.300 -0.015 0.000 1.003 130 R HN 0.248 8.547 8.270 0.048 0.000 0.454 131 P HA -0.086 nan 4.420 nan 0.000 0.266 131 P C -1.276 175.968 177.300 -0.093 0.000 1.193 131 P CA 0.083 63.205 63.100 0.037 0.000 0.770 131 P CB 0.481 32.219 31.700 0.064 0.000 0.836 132 Y N 0.375 120.603 120.300 -0.119 0.000 2.496 132 Y HA -0.166 nan 4.550 nan 0.000 0.334 132 Y C 0.969 176.829 175.900 -0.066 0.000 1.080 132 Y CA 1.245 59.261 58.100 -0.140 0.000 1.355 132 Y CB 0.000 38.336 38.460 -0.207 0.000 1.193 132 Y HN 0.240 8.623 8.280 0.172 0.000 0.523 133 G N 4.979 113.809 108.800 0.050 0.000 3.064 133 G HA2 0.024 nan 3.960 nan 0.000 0.286 133 G HA3 0.024 nan 3.960 nan 0.000 0.286 133 G C -2.840 172.088 174.900 0.046 0.000 0.834 133 G CA -0.299 44.828 45.100 0.045 0.000 1.856 133 G HN 0.541 9.125 8.290 -0.006 -0.297 0.559 134 V N 2.025 121.970 119.914 0.052 0.000 3.167 134 V HA 0.655 nan 4.120 nan 0.000 0.293 134 V C -2.842 173.252 176.094 0.000 0.000 1.379 134 V CA -1.118 61.193 62.300 0.020 0.000 1.019 134 V CB 3.516 35.351 31.823 0.020 0.000 1.115 134 V HN -0.628 7.564 8.190 0.066 0.038 0.442 135 S N 3.320 119.005 115.700 -0.026 0.000 2.536 135 S HA 0.976 nan 4.470 nan 0.000 0.287 135 S C -2.173 172.372 174.600 -0.091 0.000 1.101 135 S CA -1.353 56.824 58.200 -0.038 0.000 0.950 135 S CB 3.451 66.638 63.200 -0.022 0.000 1.056 135 S HN 0.443 8.734 8.310 -0.031 0.000 0.481 136 L N -1.510 119.633 121.223 -0.133 0.000 2.409 136 L HA 1.027 nan 4.340 nan 0.000 0.255 136 L C -2.024 174.669 176.870 -0.295 0.000 1.027 136 L CA -0.865 53.817 54.840 -0.264 0.000 0.834 136 L CB 3.339 45.148 42.059 -0.418 0.000 1.426 136 L HN 0.752 8.931 8.230 -0.086 0.000 0.411 137 I N -6.259 114.097 120.570 -0.356 0.000 2.533 137 I HA 0.745 nan 4.170 nan 0.000 0.290 137 I C -1.899 174.055 176.117 -0.270 0.000 1.056 137 I CA -1.647 59.529 61.300 -0.206 0.000 1.057 137 I CB 3.145 41.089 38.000 -0.094 0.000 1.240 137 I HN 0.691 8.686 8.210 -0.359 0.000 0.423 138 F N 6.116 126.122 119.950 0.092 0.000 2.422 138 F HA 0.827 nan 4.527 nan 0.000 0.333 138 F C -1.476 174.425 175.800 0.168 0.000 1.095 138 F CA -1.913 56.147 58.000 0.100 0.000 1.038 138 F CB 2.559 41.604 39.000 0.075 0.000 1.156 138 F HN 0.065 8.579 8.300 0.355 0.000 0.483 139 A N 1.138 124.167 122.820 0.348 0.000 2.520 139 A HA 0.907 nan 4.320 nan 0.000 0.298 139 A C -1.563 176.249 177.584 0.380 0.000 1.051 139 A CA -0.840 51.384 52.037 0.312 0.000 0.690 139 A CB 3.270 22.413 19.000 0.238 0.000 1.281 139 A HN 0.931 9.276 8.150 0.325 0.000 0.402 140 G N 0.422 109.391 108.800 0.281 0.000 2.315 140 G HA2 0.310 nan 3.960 nan 0.000 0.294 140 G HA3 0.310 nan 3.960 nan 0.000 0.294 140 G C -3.326 171.639 174.900 0.107 0.000 1.300 140 G CA 0.878 46.120 45.100 0.237 0.000 0.843 140 G HN 0.205 8.626 8.290 0.217 0.000 0.527 141 I N 0.319 120.936 120.570 0.078 0.000 2.406 141 I HA 0.746 nan 4.170 nan 0.000 0.290 141 I C -2.315 173.854 176.117 0.086 0.000 0.999 141 I CA -3.139 58.195 61.300 0.056 0.000 1.124 141 I CB 1.902 39.903 38.000 0.002 0.000 1.289 141 I HN -0.328 7.947 8.210 0.108 0.000 0.441 142 D N 7.763 128.196 120.400 0.056 0.000 2.624 142 D HA 0.348 nan 4.640 nan 0.000 0.257 142 D C -0.359 175.940 176.300 -0.001 0.000 1.167 142 D CA -1.082 52.933 54.000 0.025 0.000 1.086 142 D CB 0.988 41.805 40.800 0.029 0.000 1.210 142 D HN 0.054 8.457 8.370 0.054 0.000 0.631 143 Q N -1.152 118.636 119.800 -0.020 0.000 2.181 143 Q HA -0.205 nan 4.340 nan 0.000 0.205 143 Q C 1.580 177.572 176.000 -0.013 0.000 0.980 143 Q CA 2.436 58.223 55.803 -0.026 0.000 0.862 143 Q CB 0.066 28.781 28.738 -0.038 0.000 0.905 143 Q HN -0.019 8.234 8.270 -0.027 0.000 0.429 144 I N -4.043 116.527 120.570 -0.001 0.000 2.500 144 I HA -0.131 nan 4.170 nan 0.000 0.252 144 I C 0.473 176.591 176.117 0.002 0.000 1.142 144 I CA 0.907 62.209 61.300 0.004 0.000 1.451 144 I CB 0.909 38.919 38.000 0.017 0.000 1.093 144 I HN -0.081 8.406 8.210 0.005 -0.274 0.430 145 G N -3.337 105.467 108.800 0.007 0.000 2.340 145 G HA2 -0.080 nan 3.960 nan 0.000 0.282 145 G HA3 -0.080 nan 3.960 nan 0.000 0.282 145 G C -3.348 171.550 174.900 -0.003 0.000 1.312 145 G CA -0.386 44.711 45.100 -0.005 0.000 0.942 145 G HN -0.542 7.927 8.290 0.015 -0.169 0.495 146 P HA 0.149 nan 4.420 nan 0.000 0.268 146 P C -1.749 175.545 177.300 -0.010 0.000 1.204 146 P CA 0.405 63.475 63.100 -0.051 0.000 0.768 146 P CB 0.223 31.842 31.700 -0.135 0.000 0.842 147 R N 0.408 120.936 120.500 0.047 0.000 2.771 147 R HA 0.683 nan 4.340 nan 0.000 0.274 147 R C -2.154 174.228 176.300 0.136 0.000 0.987 147 R CA -1.431 54.720 56.100 0.086 0.000 0.908 147 R CB 4.447 34.895 30.300 0.248 0.000 1.213 147 R HN 0.796 9.106 8.270 0.065 0.000 0.468 148 L N 1.029 122.268 121.223 0.026 0.000 2.516 148 L HA 0.654 nan 4.340 nan 0.000 0.267 148 L C -2.382 174.514 176.870 0.044 0.000 0.957 148 L CA -0.138 54.772 54.840 0.117 0.000 0.860 148 L CB 3.372 45.457 42.059 0.043 0.000 1.265 148 L HN 0.019 8.272 8.230 -0.205 -0.146 0.403 149 F N 5.231 125.303 119.950 0.204 0.000 2.620 149 F HA 0.858 nan 4.527 nan 0.000 0.320 149 F C -1.967 173.976 175.800 0.238 0.000 1.069 149 F CA -1.675 56.477 58.000 0.254 0.000 0.953 149 F CB 4.369 43.504 39.000 0.224 0.000 1.322 149 F HN 0.816 9.466 8.300 0.583 0.000 0.479 150 D N -0.963 119.716 120.400 0.464 0.000 2.601 150 D HA 0.629 nan 4.640 nan 0.000 0.230 150 D C -2.434 174.022 176.300 0.260 0.000 1.106 150 D CA -1.923 52.224 54.000 0.245 0.000 0.873 150 D CB 3.696 44.531 40.800 0.057 0.000 1.515 150 D HN 0.096 8.805 8.370 0.565 0.000 0.468 151 C N 0.240 119.632 119.300 0.153 0.000 2.701 151 C HA 0.679 nan 4.460 nan 0.000 0.336 151 C C -2.039 172.991 174.990 0.066 0.000 1.123 151 C CA -1.512 57.589 59.018 0.138 0.000 1.326 151 C CB 2.974 30.828 27.740 0.191 0.000 1.833 151 C HN 0.623 8.897 8.230 0.072 0.000 0.473 152 D N 6.117 126.556 120.400 0.065 0.000 2.442 152 D HA 0.555 nan 4.640 nan 0.000 0.254 152 D C -1.211 175.112 176.300 0.039 0.000 1.069 152 D CA -2.706 51.320 54.000 0.043 0.000 1.017 152 D CB -0.207 40.623 40.800 0.049 0.000 1.172 152 D HN -0.153 8.266 8.370 0.083 0.000 0.561 153 P HA -0.179 nan 4.420 nan 0.000 0.218 153 P C -0.595 176.737 177.300 0.054 0.000 1.146 153 P CA 2.359 65.490 63.100 0.052 0.000 0.813 153 P CB -0.187 31.546 31.700 0.055 0.000 0.778 154 A N -5.634 117.212 122.820 0.044 0.000 2.119 154 A HA -0.071 nan 4.320 nan 0.000 0.216 154 A C 0.635 178.245 177.584 0.044 0.000 1.152 154 A CA 0.384 52.445 52.037 0.039 0.000 0.708 154 A CB -0.385 18.633 19.000 0.031 0.000 0.805 154 A HN -0.248 8.141 8.150 0.042 -0.214 0.460 155 G N -2.902 105.924 108.800 0.044 0.000 2.132 155 G HA2 -0.328 nan 3.960 nan 0.000 0.234 155 G HA3 -0.328 nan 3.960 nan 0.000 0.234 155 G C -0.404 174.527 174.900 0.052 0.000 0.989 155 G CA -0.062 45.062 45.100 0.041 0.000 0.676 155 G HN -0.048 8.160 8.290 0.044 0.107 0.522 156 T N 2.669 117.259 114.554 0.061 0.000 2.869 156 T HA 0.137 nan 4.350 nan 0.000 0.295 156 T C -1.407 173.354 174.700 0.103 0.000 0.987 156 T CA 1.230 63.373 62.100 0.071 0.000 1.109 156 T CB 0.982 69.891 68.868 0.067 0.000 0.932 156 T HN 0.067 8.639 8.240 0.057 -0.298 0.518 157 I N 4.233 124.872 120.570 0.115 0.000 2.686 157 I HA 0.565 nan 4.170 nan 0.000 0.295 157 I C -2.386 173.845 176.117 0.190 0.000 1.114 157 I CA -1.770 59.636 61.300 0.177 0.000 1.038 157 I CB 3.127 41.218 38.000 0.151 0.000 1.238 157 I HN 0.141 8.407 8.210 0.092 0.000 0.420 158 N N 7.009 125.867 118.700 0.263 0.000 2.610 158 N HA 0.267 nan 4.740 nan 0.000 0.264 158 N C -2.798 172.757 175.510 0.075 0.000 1.348 158 N CA -0.602 52.507 53.050 0.099 0.000 0.819 158 N CB 3.869 42.278 38.487 -0.131 0.000 1.521 158 N HN 0.010 8.604 8.380 0.356 0.000 0.497 159 E N -0.382 119.650 120.200 -0.279 0.000 2.183 159 E HA 0.440 nan 4.350 nan 0.000 0.271 159 E C -1.350 174.998 176.600 -0.419 0.000 0.919 159 E CA -1.124 54.946 56.400 -0.551 0.000 0.781 159 E CB 1.917 31.117 29.700 -0.832 0.000 1.140 159 E HN 0.135 8.328 8.360 -0.279 0.000 0.402 160 Y N 4.740 124.885 120.300 -0.258 0.000 2.659 160 Y HA 0.210 nan 4.550 nan 0.000 0.333 160 Y C -0.788 175.010 175.900 -0.170 0.000 1.064 160 Y CA -0.811 57.186 58.100 -0.171 0.000 1.141 160 Y CB 1.964 40.345 38.460 -0.132 0.000 1.316 160 Y HN 0.557 8.828 8.280 -0.015 0.000 0.509 161 K N -1.064 119.348 120.400 0.019 0.000 2.242 161 K HA -0.038 nan 4.320 nan 0.000 0.200 161 K C -1.083 175.391 176.600 -0.210 0.000 1.050 161 K CA 0.578 56.824 56.287 -0.067 0.000 0.981 161 K CB 1.216 33.678 32.500 -0.062 0.000 0.795 161 K HN 0.294 8.579 8.250 0.059 0.000 0.477 162 A N -5.726 116.955 122.820 -0.231 0.000 2.599 162 A HA 0.495 nan 4.320 nan 0.000 0.294 162 A C -1.876 175.571 177.584 -0.228 0.000 1.055 162 A CA -0.257 51.602 52.037 -0.296 0.000 0.683 162 A CB 2.261 20.896 19.000 -0.608 0.000 1.278 162 A HN -0.745 7.358 8.150 -0.078 0.000 0.412 163 T N -0.669 113.720 114.554 -0.275 0.000 2.722 163 T HA 0.241 nan 4.350 nan 0.000 0.314 163 T C -2.591 171.938 174.700 -0.285 0.000 1.675 163 T CA 0.157 62.019 62.100 -0.396 0.000 1.003 163 T CB 2.134 70.400 68.868 -1.004 0.000 1.602 163 T HN 0.862 8.970 8.240 -0.221 0.000 0.496 164 A N 0.807 123.470 122.820 -0.260 0.000 2.552 164 A HA 1.063 nan 4.320 nan 0.000 0.288 164 A C -2.880 174.608 177.584 -0.161 0.000 1.193 164 A CA -1.276 50.656 52.037 -0.176 0.000 0.713 164 A CB 3.058 21.983 19.000 -0.125 0.000 1.305 164 A HN 0.103 8.075 8.150 -0.296 0.000 0.424 165 I N -3.161 117.339 120.570 -0.116 0.000 2.984 165 I HA 0.280 nan 4.170 nan 0.000 0.303 165 I C -1.841 174.236 176.117 -0.067 0.000 1.381 165 I CA -1.476 59.769 61.300 -0.091 0.000 0.988 165 I CB 3.861 41.800 38.000 -0.100 0.000 1.307 165 I HN 0.730 8.782 8.210 -0.106 0.094 0.460 166 G N 5.269 114.040 108.800 -0.048 0.000 2.418 166 G HA2 -0.279 nan 3.960 nan 0.000 0.206 166 G HA3 -0.279 nan 3.960 nan 0.000 0.206 166 G C -0.161 174.725 174.900 -0.024 0.000 1.202 166 G CA 0.306 45.384 45.100 -0.036 0.000 1.061 166 G HN -0.084 8.181 8.290 -0.042 0.000 0.563 167 S N 3.497 119.185 115.700 -0.021 0.000 2.349 167 S HA -0.136 nan 4.470 nan 0.000 0.216 167 S C 2.398 176.992 174.600 -0.010 0.000 1.033 167 S CA 2.578 60.770 58.200 -0.012 0.000 1.021 167 S CB -0.050 63.143 63.200 -0.012 0.000 0.968 167 S HN -0.020 8.275 8.310 -0.025 0.000 0.426 168 G N -0.228 108.564 108.800 -0.014 0.000 3.414 168 G HA2 0.023 nan 3.960 nan 0.000 0.258 168 G HA3 0.023 nan 3.960 nan 0.000 0.258 168 G C -0.420 174.472 174.900 -0.013 0.000 1.348 168 G CA -0.590 44.505 45.100 -0.009 0.000 1.319 168 G HN 0.367 8.646 8.290 -0.020 0.000 0.555 169 K N 1.900 122.290 120.400 -0.017 0.000 1.969 169 K HA -0.354 nan 4.320 nan 0.000 0.216 169 K C 0.889 177.485 176.600 -0.006 0.000 1.048 169 K CA 3.746 60.018 56.287 -0.025 0.000 0.948 169 K CB -0.128 32.356 32.500 -0.027 0.000 0.726 169 K HN -0.466 7.673 8.250 -0.015 0.102 0.442 170 D N -0.816 119.588 120.400 0.006 0.000 2.170 170 D HA -0.401 nan 4.640 nan 0.000 0.193 170 D C 1.844 178.163 176.300 0.031 0.000 1.004 170 D CA 3.456 57.468 54.000 0.020 0.000 0.860 170 D CB -0.973 39.841 40.800 0.022 0.000 0.931 170 D HN 0.364 8.737 8.370 0.005 0.000 0.448 171 A N -0.541 122.297 122.820 0.031 0.000 1.824 171 A HA -0.188 nan 4.320 nan 0.000 0.215 171 A C 2.123 179.751 177.584 0.074 0.000 1.209 171 A CA 2.867 54.934 52.037 0.051 0.000 0.614 171 A CB -0.850 18.175 19.000 0.042 0.000 0.852 171 A HN -0.218 7.936 8.150 0.021 0.008 0.447 172 V N -0.780 119.160 119.914 0.043 0.000 2.453 172 V HA -0.363 nan 4.120 nan 0.000 0.252 172 V C 1.690 177.810 176.094 0.042 0.000 1.068 172 V CA 3.549 65.864 62.300 0.026 0.000 1.070 172 V CB -0.466 31.328 31.823 -0.047 0.000 0.664 172 V HN -0.388 7.814 8.190 0.019 0.000 0.461 173 V N -1.071 118.858 119.914 0.025 0.000 2.515 173 V HA -0.432 nan 4.120 nan 0.000 0.250 173 V C 1.438 177.578 176.094 0.076 0.000 1.058 173 V CA 4.402 66.716 62.300 0.023 0.000 1.064 173 V CB -0.891 30.933 31.823 0.003 0.000 0.675 173 V HN 0.763 8.837 8.190 0.013 0.125 0.461 174 S N 1.356 117.113 115.700 0.095 0.000 2.345 174 S HA -0.298 nan 4.470 nan 0.000 0.220 174 S C 1.608 176.307 174.600 0.165 0.000 1.031 174 S CA 3.994 62.255 58.200 0.102 0.000 0.996 174 S CB -0.392 62.855 63.200 0.077 0.000 0.882 174 S HN -0.366 7.902 8.310 0.082 0.091 0.445 175 F N 2.688 122.651 119.950 0.020 0.000 2.063 175 F HA -0.397 nan 4.527 nan 0.000 0.298 175 F C 1.194 177.024 175.800 0.050 0.000 1.109 175 F CA 2.991 61.009 58.000 0.030 0.000 1.212 175 F CB -0.069 38.946 39.000 0.024 0.000 0.973 175 F HN -0.733 7.735 8.300 0.281 0.000 0.480 176 L N -2.125 119.360 121.223 0.437 0.000 1.989 176 L HA -0.432 nan 4.340 nan 0.000 0.211 176 L C 2.345 179.367 176.870 0.253 0.000 1.071 176 L CA 2.480 57.507 54.840 0.312 0.000 0.749 176 L CB -1.721 40.394 42.059 0.095 0.000 0.890 176 L HN -0.313 8.102 8.230 0.308 0.000 0.431 177 E N -0.738 119.559 120.200 0.162 0.000 2.253 177 E HA -0.354 nan 4.350 nan 0.000 0.202 177 E C 1.840 178.514 176.600 0.123 0.000 1.014 177 E CA 2.768 59.239 56.400 0.119 0.000 0.823 177 E CB -0.189 29.562 29.700 0.085 0.000 0.736 177 E HN -0.193 8.092 8.360 0.144 0.161 0.478 178 R N -2.334 118.243 120.500 0.128 0.000 2.140 178 R HA 0.046 nan 4.340 nan 0.000 0.200 178 R C 1.943 178.294 176.300 0.086 0.000 1.069 178 R CA 1.527 57.668 56.100 0.068 0.000 1.088 178 R CB 1.375 31.663 30.300 -0.019 0.000 1.012 178 R HN -0.285 7.911 8.270 0.162 0.171 0.500 179 E N -1.846 118.444 120.200 0.150 0.000 2.465 179 E HA -0.003 nan 4.350 nan 0.000 0.195 179 E C -0.794 175.961 176.600 0.259 0.000 1.028 179 E CA -0.419 56.087 56.400 0.177 0.000 0.899 179 E CB 0.837 30.631 29.700 0.156 0.000 1.032 179 E HN 0.014 8.390 8.360 0.211 0.111 0.468 180 Y N 2.679 123.070 120.300 0.152 0.000 2.544 180 Y HA -0.229 nan 4.550 nan 0.000 0.330 180 Y C -1.205 174.747 175.900 0.086 0.000 1.136 180 Y CA 1.069 59.239 58.100 0.117 0.000 1.417 180 Y CB 0.277 38.796 38.460 0.098 0.000 1.229 180 Y HN -0.475 7.967 8.280 0.364 0.056 0.532 181 K N 9.512 129.552 120.400 -0.601 0.000 2.292 181 K HA 0.110 nan 4.320 nan 0.000 0.270 181 K C 0.312 176.419 176.600 -0.823 0.000 1.062 181 K CA -2.101 53.877 56.287 -0.516 0.000 0.916 181 K CB 0.600 32.966 32.500 -0.225 0.000 1.166 181 K HN 0.099 8.073 8.250 -0.459 0.000 0.458 182 E N 6.997 126.832 120.200 -0.608 0.000 2.124 182 E HA -0.484 nan 4.350 nan 0.000 0.244 182 E C 0.969 177.478 176.600 -0.152 0.000 1.019 182 E CA 3.143 59.354 56.400 -0.315 0.000 0.941 182 E CB 0.172 29.822 29.700 -0.083 0.000 0.851 182 E HN 0.606 8.721 8.360 -0.407 0.000 0.537 183 N N -0.687 117.974 118.700 -0.064 0.000 2.802 183 N HA -0.064 nan 4.740 nan 0.000 0.288 183 N C -0.944 174.582 175.510 0.027 0.000 1.268 183 N CA -0.370 52.690 53.050 0.017 0.000 1.035 183 N CB -0.052 38.452 38.487 0.028 0.000 1.353 183 N HN 0.032 8.370 8.380 -0.071 0.000 0.522 184 L N 3.293 124.512 121.223 -0.006 0.000 2.513 184 L HA 0.124 nan 4.340 nan 0.000 0.272 184 L C -2.020 174.875 176.870 0.043 0.000 1.187 184 L CA -1.713 53.124 54.840 -0.005 0.000 0.895 184 L CB 0.434 42.464 42.059 -0.049 0.000 1.147 184 L HN -0.545 7.563 8.230 -0.064 0.083 0.483 185 P HA 0.019 nan 4.420 nan 0.000 0.269 185 P C 0.404 177.593 177.300 -0.186 0.000 1.209 185 P CA -0.164 62.926 63.100 -0.016 0.000 0.776 185 P CB 0.719 32.417 31.700 -0.003 0.000 0.876 186 E N 6.216 126.165 120.200 -0.419 0.000 2.110 186 E HA -0.518 nan 4.350 nan 0.000 0.225 186 E C 1.940 178.338 176.600 -0.337 0.000 1.063 186 E CA 4.748 60.681 56.400 -0.779 0.000 0.906 186 E CB 0.014 29.329 29.700 -0.641 0.000 0.795 186 E HN 0.359 8.561 8.360 -0.263 0.000 0.479 187 K N -2.253 118.090 120.400 -0.093 0.000 2.107 187 K HA -0.380 nan 4.320 nan 0.000 0.211 187 K C 2.461 179.118 176.600 0.095 0.000 1.049 187 K CA 3.361 59.717 56.287 0.114 0.000 0.927 187 K CB -0.441 32.139 32.500 0.133 0.000 0.714 187 K HN 0.105 8.306 8.250 -0.080 0.000 0.452 188 E N -1.907 118.293 120.200 0.001 0.000 2.112 188 E HA -0.226 nan 4.350 nan 0.000 0.190 188 E C 2.114 178.696 176.600 -0.030 0.000 0.979 188 E CA 2.489 58.894 56.400 0.009 0.000 0.814 188 E CB -0.113 29.587 29.700 -0.000 0.000 0.762 188 E HN -0.427 7.908 8.360 -0.034 0.005 0.460 189 A N 0.384 123.139 122.820 -0.108 0.000 1.908 189 A HA -0.194 nan 4.320 nan 0.000 0.218 189 A C 2.147 179.663 177.584 -0.113 0.000 1.181 189 A CA 3.306 55.285 52.037 -0.096 0.000 0.627 189 A CB -0.693 18.201 19.000 -0.177 0.000 0.818 189 A HN 0.150 8.020 8.150 -0.159 0.185 0.445 190 V N -2.747 117.041 119.914 -0.209 0.000 2.407 190 V HA -0.442 nan 4.120 nan 0.000 0.248 190 V C 1.321 177.314 176.094 -0.168 0.000 1.055 190 V CA 4.208 66.335 62.300 -0.288 0.000 1.049 190 V CB -0.644 30.826 31.823 -0.589 0.000 0.662 190 V HN 0.511 8.550 8.190 -0.252 0.000 0.455 191 T N 4.090 118.632 114.554 -0.020 0.000 2.674 191 T HA -0.305 nan 4.350 nan 0.000 0.265 191 T C 1.626 176.324 174.700 -0.003 0.000 1.039 191 T CA 5.059 67.199 62.100 0.067 0.000 1.150 191 T CB -0.668 68.281 68.868 0.136 0.000 0.864 191 T HN -0.614 7.539 8.240 0.004 0.090 0.427 192 L N 0.870 122.090 121.223 -0.006 0.000 2.043 192 L HA -0.390 nan 4.340 nan 0.000 0.212 192 L C 1.504 178.278 176.870 -0.159 0.000 1.075 192 L CA 3.129 57.955 54.840 -0.022 0.000 0.752 192 L CB -0.688 41.396 42.059 0.042 0.000 0.891 192 L HN 0.347 8.581 8.230 0.006 0.000 0.432 193 G N -1.289 107.436 108.800 -0.125 0.000 2.484 193 G HA2 -0.430 nan 3.960 nan 0.000 0.215 193 G HA3 -0.430 nan 3.960 nan 0.000 0.215 193 G C 0.767 175.543 174.900 -0.207 0.000 1.219 193 G CA 2.044 47.041 45.100 -0.171 0.000 0.791 193 G HN -0.151 8.091 8.290 -0.082 -0.001 0.550 194 I N 2.194 122.670 120.570 -0.156 0.000 2.315 194 I HA -0.516 nan 4.170 nan 0.000 0.251 194 I C 1.230 177.276 176.117 -0.119 0.000 1.125 194 I CA 2.988 64.216 61.300 -0.120 0.000 1.392 194 I CB -0.103 37.858 38.000 -0.066 0.000 1.065 194 I HN 0.313 8.330 8.210 -0.146 0.106 0.424 195 K N -0.078 120.238 120.400 -0.140 0.000 2.025 195 K HA -0.364 nan 4.320 nan 0.000 0.207 195 K C 1.763 178.162 176.600 -0.335 0.000 1.049 195 K CA 3.635 59.846 56.287 -0.126 0.000 0.933 195 K CB -0.079 32.401 32.500 -0.034 0.000 0.714 195 K HN 0.213 8.373 8.250 -0.126 0.014 0.438 196 A N -0.747 121.628 122.820 -0.742 0.000 1.883 196 A HA -0.244 nan 4.320 nan 0.000 0.217 196 A C 2.191 179.558 177.584 -0.361 0.000 1.186 196 A CA 3.014 54.440 52.037 -1.019 0.000 0.624 196 A CB -0.798 17.648 19.000 -0.923 0.000 0.822 196 A HN 0.129 7.712 8.150 -0.649 0.178 0.444 197 L N -1.718 119.359 121.223 -0.243 0.000 2.017 197 L HA -0.375 nan 4.340 nan 0.000 0.208 197 L C 1.338 178.162 176.870 -0.077 0.000 1.073 197 L CA 2.957 57.718 54.840 -0.131 0.000 0.745 197 L CB -0.337 41.653 42.059 -0.115 0.000 0.894 197 L HN 0.215 8.281 8.230 -0.272 0.000 0.432 198 K N -1.539 118.819 120.400 -0.069 0.000 1.975 198 K HA -0.550 nan 4.320 nan 0.000 0.225 198 K C 2.158 178.769 176.600 0.018 0.000 1.050 198 K CA 3.829 60.107 56.287 -0.016 0.000 0.992 198 K CB -0.168 32.333 32.500 0.002 0.000 0.738 198 K HN -0.099 8.091 8.250 -0.099 0.000 0.446 199 S N -1.651 114.087 115.700 0.064 0.000 2.426 199 S HA -0.413 nan 4.470 nan 0.000 0.253 199 S C 1.744 176.395 174.600 0.085 0.000 1.104 199 S CA 3.072 61.347 58.200 0.124 0.000 1.158 199 S CB -0.706 62.670 63.200 0.293 0.000 1.043 199 S HN -0.439 7.906 8.310 0.058 0.000 0.443 200 S N 2.051 117.790 115.700 0.065 0.000 2.534 200 S HA -0.280 nan 4.470 nan 0.000 0.217 200 S C 1.662 176.276 174.600 0.023 0.000 1.097 200 S CA 2.482 60.706 58.200 0.041 0.000 1.288 200 S CB 0.203 63.410 63.200 0.011 0.000 1.109 200 S HN -0.697 7.646 8.310 0.054 -0.001 0.398 201 L N -0.743 120.483 121.223 0.005 0.000 2.353 201 L HA -0.070 nan 4.340 nan 0.000 0.220 201 L C 1.931 178.805 176.870 0.007 0.000 1.133 201 L CA 1.347 56.188 54.840 0.001 0.000 0.798 201 L CB -0.096 41.957 42.059 -0.010 0.000 0.922 201 L HN -0.598 7.629 8.230 -0.005 0.000 0.445 202 E N -1.017 119.191 120.200 0.013 0.000 2.888 202 E HA -0.085 nan 4.350 nan 0.000 0.271 202 E C 0.684 177.296 176.600 0.020 0.000 1.527 202 E CA -0.333 56.077 56.400 0.016 0.000 1.700 202 E CB -2.373 27.339 29.700 0.020 0.000 1.410 202 E HN -0.006 8.310 8.360 0.015 0.053 0.445 203 E N 0.517 120.727 120.200 0.016 0.000 2.170 203 E HA -0.065 nan 4.350 nan 0.000 0.191 203 E C 0.884 177.491 176.600 0.012 0.000 0.981 203 E CA 1.057 57.466 56.400 0.015 0.000 0.830 203 E CB 0.210 29.918 29.700 0.013 0.000 0.775 203 E HN 0.062 8.318 8.360 0.013 0.111 0.470 204 G N -0.215 108.590 108.800 0.009 0.000 3.424 204 G HA2 -0.010 nan 3.960 nan 0.000 0.263 204 G HA3 -0.010 nan 3.960 nan 0.000 0.263 204 G C -0.639 174.266 174.900 0.008 0.000 1.310 204 G CA -0.821 44.283 45.100 0.007 0.000 1.089 204 G HN -0.479 7.803 8.290 0.008 0.014 0.534 205 E N -0.533 119.674 120.200 0.011 0.000 4.217 205 E HA -0.634 nan 4.350 nan 0.000 0.199 205 E C -0.953 175.653 176.600 0.011 0.000 1.296 205 E CA 2.358 58.765 56.400 0.012 0.000 2.222 205 E CB -1.220 28.486 29.700 0.011 0.000 1.890 205 E HN -0.208 8.049 8.360 0.013 0.110 0.299 206 E N 0.510 120.715 120.200 0.008 0.000 2.328 206 E HA -0.147 nan 4.350 nan 0.000 0.265 206 E C 0.099 176.703 176.600 0.005 0.000 1.057 206 E CA -0.092 56.312 56.400 0.007 0.000 0.916 206 E CB 0.364 30.068 29.700 0.006 0.000 0.993 206 E HN -0.188 8.131 8.360 0.007 0.045 0.446 207 L N 6.903 128.130 121.223 0.006 0.000 2.465 207 L HA -0.164 nan 4.340 nan 0.000 0.224 207 L C -0.864 176.006 176.870 -0.001 0.000 1.145 207 L CA 0.860 55.701 54.840 0.001 0.000 0.834 207 L CB -0.176 41.885 42.059 0.003 0.000 0.944 207 L HN 0.334 8.570 8.230 0.009 0.000 0.451 208 K N -3.780 116.621 120.400 0.003 0.000 1.860 208 K HA -0.357 nan 4.320 nan 0.000 0.320 208 K C -1.640 174.963 176.600 0.005 0.000 1.716 208 K CA 1.068 57.356 56.287 0.003 0.000 0.609 208 K CB -0.655 31.844 32.500 -0.002 0.000 0.915 208 K HN -0.616 7.586 8.250 0.006 0.051 0.766 209 A N 0.568 123.389 122.820 0.003 0.000 2.277 209 A HA 0.453 nan 4.320 nan 0.000 0.318 209 A C -2.661 174.919 177.584 -0.006 0.000 1.339 209 A CA -2.516 49.525 52.037 0.006 0.000 0.875 209 A CB 0.527 19.533 19.000 0.010 0.000 1.158 209 A HN 0.206 8.356 8.150 -0.001 0.000 0.514 210 P HA 0.199 nan 4.420 nan 0.000 0.277 210 P C -1.768 175.506 177.300 -0.044 0.000 1.240 210 P CA -0.782 62.295 63.100 -0.038 0.000 0.798 210 P CB 0.837 32.505 31.700 -0.055 0.000 0.979 211 E N 1.738 121.902 120.200 -0.060 0.000 2.133 211 E HA 0.356 nan 4.350 nan 0.000 0.274 211 E C -1.744 174.794 176.600 -0.104 0.000 0.930 211 E CA -1.301 55.064 56.400 -0.059 0.000 0.770 211 E CB 2.720 32.391 29.700 -0.049 0.000 1.104 211 E HN 0.582 8.903 8.360 -0.065 0.000 0.403 212 I N 4.430 124.921 120.570 -0.131 0.000 2.686 212 I HA 0.794 nan 4.170 nan 0.000 0.295 212 I C -2.921 173.075 176.117 -0.200 0.000 1.114 212 I CA -2.175 58.973 61.300 -0.253 0.000 1.038 212 I CB 3.770 41.470 38.000 -0.500 0.000 1.238 212 I HN 0.379 8.541 8.210 -0.080 0.000 0.420 213 A N 6.174 128.919 122.820 -0.125 0.000 2.572 213 A HA 0.951 nan 4.320 nan 0.000 0.295 213 A C -2.914 174.809 177.584 0.232 0.000 1.072 213 A CA -0.902 51.211 52.037 0.126 0.000 0.691 213 A CB 3.684 22.755 19.000 0.118 0.000 1.291 213 A HN 0.749 8.815 8.150 -0.140 0.000 0.404 214 S N -0.752 115.200 115.700 0.421 0.000 2.537 214 S HA 0.984 nan 4.470 nan 0.000 0.270 214 S C -1.971 172.715 174.600 0.142 0.000 1.142 214 S CA -0.844 57.568 58.200 0.353 0.000 0.870 214 S CB 3.383 66.823 63.200 0.399 0.000 1.112 214 S HN 1.015 9.510 8.310 0.490 0.108 0.466 215 I N 0.137 120.596 120.570 -0.184 0.000 2.828 215 I HA 0.565 nan 4.170 nan 0.000 0.302 215 I C -2.977 173.020 176.117 -0.201 0.000 1.101 215 I CA -2.105 58.956 61.300 -0.398 0.000 1.031 215 I CB 3.625 40.991 38.000 -1.056 0.000 1.231 215 I HN 0.328 8.468 8.210 -0.116 0.000 0.427 216 T N 6.078 120.556 114.554 -0.128 0.000 2.893 216 T HA 0.501 nan 4.350 nan 0.000 0.293 216 T C -1.598 173.062 174.700 -0.066 0.000 1.027 216 T CA -2.021 60.033 62.100 -0.077 0.000 0.988 216 T CB 2.432 71.337 68.868 0.063 0.000 1.043 216 T HN 0.174 8.334 8.240 -0.133 0.000 0.461 217 V N 6.566 126.443 119.914 -0.062 0.000 2.752 217 V HA -0.218 nan 4.120 nan 0.000 0.306 217 V C 0.592 176.694 176.094 0.012 0.000 1.099 217 V CA 2.116 64.404 62.300 -0.019 0.000 1.240 217 V CB -0.068 31.743 31.823 -0.021 0.000 0.887 217 V HN 0.658 8.793 8.190 -0.093 0.000 0.499 218 G N 5.678 114.504 108.800 0.043 0.000 2.232 218 G HA2 -0.217 nan 3.960 nan 0.000 0.226 218 G HA3 -0.217 nan 3.960 nan 0.000 0.226 218 G C -1.197 173.749 174.900 0.077 0.000 0.996 218 G CA -0.213 44.920 45.100 0.055 0.000 0.626 218 G HN 0.453 8.780 8.290 0.062 0.000 0.509 219 N N -0.405 118.330 118.700 0.057 0.000 3.344 219 N HA 0.207 nan 4.740 nan 0.000 0.296 219 N C -2.612 172.800 175.510 -0.163 0.000 1.571 219 N CA -0.879 52.179 53.050 0.012 0.000 0.844 219 N CB 1.046 39.525 38.487 -0.013 0.000 1.718 219 N HN -0.096 8.239 8.380 0.026 0.061 0.589 220 K N -1.558 118.668 120.400 -0.290 0.000 2.102 220 K HA 0.091 nan 4.320 nan 0.000 0.244 220 K C 0.048 176.504 176.600 -0.239 0.000 1.021 220 K CA -0.189 55.806 56.287 -0.486 0.000 0.913 220 K CB 0.936 33.205 32.500 -0.385 0.000 1.062 220 K HN -0.184 7.963 8.250 -0.171 0.000 0.485 221 Y N -0.202 119.968 120.300 -0.216 0.000 2.497 221 Y HA -0.188 nan 4.550 nan 0.000 0.334 221 Y C -0.061 175.821 175.900 -0.030 0.000 1.199 221 Y CA 1.946 60.001 58.100 -0.075 0.000 1.425 221 Y CB 0.686 39.116 38.460 -0.050 0.000 1.291 221 Y HN -0.289 7.925 8.280 -0.110 0.000 0.562 222 R N 4.942 125.601 120.500 0.265 0.000 2.439 222 R HA 0.403 nan 4.340 nan 0.000 0.310 222 R C -1.806 174.661 176.300 0.277 0.000 0.955 222 R CA -1.482 54.729 56.100 0.185 0.000 0.853 222 R CB 2.848 33.203 30.300 0.091 0.000 1.171 222 R HN 0.529 8.873 8.270 0.307 0.110 0.449 223 I N 6.947 127.633 120.570 0.194 0.000 2.331 223 I HA 0.133 nan 4.170 nan 0.000 0.292 223 I C -0.401 175.861 176.117 0.242 0.000 0.998 223 I CA -0.930 60.497 61.300 0.211 0.000 1.267 223 I CB 0.937 38.997 38.000 0.101 0.000 1.386 223 I HN 0.344 8.630 8.210 0.127 0.000 0.476 224 Y N 8.175 128.487 120.300 0.020 0.000 2.511 224 Y HA -0.238 nan 4.550 nan 0.000 0.332 224 Y C 0.188 176.104 175.900 0.026 0.000 1.177 224 Y CA 0.183 58.295 58.100 0.021 0.000 1.422 224 Y CB 0.271 38.727 38.460 -0.006 0.000 1.271 224 Y HN 0.149 8.739 8.280 0.518 0.000 0.550 225 D N 2.950 123.427 120.400 0.128 0.000 2.313 225 D HA -0.025 nan 4.640 nan 0.000 0.247 225 D C 0.689 177.052 176.300 0.106 0.000 1.094 225 D CA -0.678 53.374 54.000 0.087 0.000 0.925 225 D CB 1.623 42.448 40.800 0.043 0.000 1.188 225 D HN -0.027 8.379 8.370 0.060 0.000 0.430 226 Q N 2.809 122.655 119.800 0.076 0.000 2.084 226 Q HA -0.517 nan 4.340 nan 0.000 0.215 226 Q C 1.732 177.781 176.000 0.083 0.000 1.020 226 Q CA 3.945 59.790 55.803 0.070 0.000 0.887 226 Q CB -0.053 28.712 28.738 0.045 0.000 0.975 226 Q HN 0.654 8.960 8.270 0.060 0.000 0.413 227 E N -2.398 117.843 120.200 0.069 0.000 2.077 227 E HA -0.307 nan 4.350 nan 0.000 0.193 227 E C 2.177 178.839 176.600 0.103 0.000 0.989 227 E CA 2.638 59.077 56.400 0.065 0.000 0.800 227 E CB -0.610 29.113 29.700 0.038 0.000 0.746 227 E HN -0.023 8.448 8.360 0.057 -0.077 0.452 228 E N -0.168 120.114 120.200 0.137 0.000 2.051 228 E HA -0.310 nan 4.350 nan 0.000 0.192 228 E C 2.295 179.165 176.600 0.450 0.000 0.991 228 E CA 2.758 59.303 56.400 0.240 0.000 0.799 228 E CB 0.153 29.961 29.700 0.180 0.000 0.748 228 E HN -0.701 7.863 8.360 0.110 -0.138 0.449 229 V N 0.142 120.274 119.914 0.364 0.000 2.427 229 V HA -0.343 nan 4.120 nan 0.000 0.248 229 V C 1.363 177.630 176.094 0.290 0.000 1.051 229 V CA 3.619 66.120 62.300 0.334 0.000 1.048 229 V CB -0.320 31.592 31.823 0.147 0.000 0.666 229 V HN -0.214 8.139 8.190 0.271 0.000 0.456 230 K N -0.337 120.170 120.400 0.179 0.000 2.280 230 K HA -0.336 nan 4.320 nan 0.000 0.202 230 K C 1.645 178.301 176.600 0.094 0.000 1.047 230 K CA 2.708 59.062 56.287 0.112 0.000 0.942 230 K CB -0.300 32.242 32.500 0.069 0.000 0.739 230 K HN -0.250 8.095 8.250 0.159 0.000 0.457 231 K N -1.990 118.468 120.400 0.098 0.000 2.097 231 K HA -0.203 nan 4.320 nan 0.000 0.205 231 K C 1.456 177.958 176.600 -0.162 0.000 1.050 231 K CA 2.694 58.935 56.287 -0.075 0.000 0.938 231 K CB 0.270 32.654 32.500 -0.194 0.000 0.718 231 K HN -0.501 7.703 8.250 0.166 0.145 0.442 232 F N -2.786 117.182 119.950 0.030 0.000 2.416 232 F HA -0.124 nan 4.527 nan 0.000 0.296 232 F C 1.050 176.852 175.800 0.002 0.000 1.099 232 F CA 0.629 58.637 58.000 0.015 0.000 1.427 232 F CB 0.400 39.406 39.000 0.011 0.000 1.079 232 F HN -0.715 7.763 8.300 0.467 0.102 0.536 233 L N 0.000 121.337 121.223 0.189 0.000 2.949 233 L HA 0.000 nan 4.340 nan 0.000 0.249 233 L CA 0.000 54.901 54.840 0.101 0.000 0.813 233 L CB 0.000 42.108 42.059 0.081 0.000 0.961 233 L HN 0.000 8.247 8.230 0.225 0.118 0.502