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 1oyk_1_A DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAEFMRNFQK GQVTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLG ALSGGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYRSRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.293 177.300 -0.012 0.000 1.155 10 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 10 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 11 Q N -0.454 119.339 119.800 -0.013 0.000 1.921 11 Q HA 0.202 4.585 4.340 0.072 0.000 0.192 11 Q C -1.157 174.834 176.000 -0.015 0.000 0.755 11 Q CA 0.030 55.826 55.803 -0.013 0.000 0.904 11 Q CB 0.927 29.659 28.738 -0.010 0.000 1.222 11 Q HN 0.214 nan 8.270 nan 0.000 0.417 12 D N 0.835 121.225 120.400 -0.017 0.000 2.408 12 D HA 0.117 4.801 4.640 0.072 0.000 0.243 12 D C 0.731 177.014 176.300 -0.028 0.000 1.075 12 D CA -0.363 53.626 54.000 -0.019 0.000 0.832 12 D CB 2.158 42.950 40.800 -0.013 0.000 1.162 12 D HN 0.165 nan 8.370 nan 0.000 0.515 13 L N 3.477 124.679 121.223 -0.035 0.000 2.051 13 L HA -0.253 4.130 4.340 0.072 0.000 0.214 13 L C 1.931 178.756 176.870 -0.075 0.000 1.076 13 L CA 2.310 57.118 54.840 -0.053 0.000 0.758 13 L CB -0.804 41.223 42.059 -0.053 0.000 0.890 13 L HN 0.476 nan 8.230 nan 0.000 0.433 14 S N -1.170 114.501 115.700 -0.049 0.000 2.356 14 S HA -0.232 4.282 4.470 0.072 0.000 0.223 14 S C 1.824 176.410 174.600 -0.023 0.000 1.032 14 S CA 1.375 59.555 58.200 -0.033 0.000 1.005 14 S CB -0.869 62.344 63.200 0.022 0.000 0.867 14 S HN 0.660 nan 8.310 nan 0.000 0.449 15 E N 1.775 121.967 120.200 -0.013 0.000 2.150 15 E HA 0.048 4.441 4.350 0.072 0.000 0.193 15 E C 2.368 178.956 176.600 -0.019 0.000 0.985 15 E CA 0.755 57.151 56.400 -0.006 0.000 0.814 15 E CB -0.396 29.301 29.700 -0.006 0.000 0.752 15 E HN 0.672 nan 8.360 nan 0.000 0.466 16 A N 1.408 124.207 122.820 -0.036 0.000 1.845 16 A HA -0.190 4.174 4.320 0.072 0.000 0.215 16 A C 2.194 179.747 177.584 -0.051 0.000 1.195 16 A CA 1.189 53.201 52.037 -0.042 0.000 0.616 16 A CB -0.789 18.182 19.000 -0.048 0.000 0.832 16 A HN 0.125 nan 8.150 nan 0.000 0.443 17 L N -0.557 120.608 121.223 -0.096 0.000 1.989 17 L HA -0.252 4.132 4.340 0.072 0.000 0.211 17 L C 2.643 179.516 176.870 0.004 0.000 1.071 17 L CA 2.122 56.893 54.840 -0.116 0.000 0.749 17 L CB -0.728 41.084 42.059 -0.412 0.000 0.890 17 L HN 0.484 nan 8.230 nan 0.000 0.431 18 K N 0.458 120.886 120.400 0.046 0.000 2.052 18 K HA -0.320 4.043 4.320 0.072 0.000 0.215 18 K C 2.128 178.749 176.600 0.035 0.000 1.053 18 K CA 2.452 58.803 56.287 0.106 0.000 0.934 18 K CB -0.152 32.397 32.500 0.080 0.000 0.717 18 K HN 0.363 nan 8.250 nan 0.000 0.450 19 E N -0.442 119.760 120.200 0.003 0.000 2.028 19 E HA -0.172 4.222 4.350 0.072 0.000 0.191 19 E C 1.880 178.460 176.600 -0.033 0.000 0.988 19 E CA 1.000 57.390 56.400 -0.018 0.000 0.799 19 E CB -0.214 29.476 29.700 -0.017 0.000 0.755 19 E HN 0.424 nan 8.360 nan 0.000 0.447 20 A N 0.476 123.276 122.820 -0.032 0.000 1.958 20 A HA -0.203 4.161 4.320 0.072 0.000 0.221 20 A C 2.257 179.794 177.584 -0.078 0.000 1.178 20 A CA 2.348 54.359 52.037 -0.044 0.000 0.642 20 A CB -1.003 17.976 19.000 -0.035 0.000 0.816 20 A HN 0.493 nan 8.150 nan 0.000 0.453 21 T N -3.012 111.483 114.554 -0.100 0.000 3.206 21 T HA 0.261 4.655 4.350 0.072 0.000 0.253 21 T C 1.211 175.748 174.700 -0.272 0.000 1.042 21 T CA 0.489 62.425 62.100 -0.274 0.000 0.931 21 T CB 0.352 68.982 68.868 -0.397 0.000 1.029 21 T HN 0.527 nan 8.240 nan 0.000 0.564 22 K N 1.793 122.114 120.400 -0.132 0.000 2.002 22 K HA -0.191 4.173 4.320 0.072 0.000 0.209 22 K C 2.232 178.789 176.600 -0.073 0.000 1.048 22 K CA 1.642 57.873 56.287 -0.093 0.000 0.930 22 K CB -0.100 32.363 32.500 -0.062 0.000 0.714 22 K HN 0.559 nan 8.250 nan 0.000 0.438 23 E N 0.446 120.599 120.200 -0.079 0.000 2.007 23 E HA -0.186 4.208 4.350 0.072 0.000 0.194 23 E C 1.983 178.545 176.600 -0.063 0.000 0.999 23 E CA 2.016 58.385 56.400 -0.052 0.000 0.811 23 E CB -0.175 29.496 29.700 -0.048 0.000 0.762 23 E HN 0.237 nan 8.360 nan 0.000 0.450 24 V N 0.028 119.855 119.914 -0.144 0.000 2.370 24 V HA -0.306 3.857 4.120 0.072 0.000 0.252 24 V C 2.625 178.633 176.094 -0.143 0.000 1.068 24 V CA 2.448 64.650 62.300 -0.164 0.000 1.061 24 V CB -1.311 30.350 31.823 -0.271 0.000 0.656 24 V HN 0.441 nan 8.190 nan 0.000 0.455 25 H N 1.340 120.191 119.070 -0.366 0.000 2.319 25 H HA -0.156 4.444 4.556 0.073 0.000 0.299 25 H C 2.310 177.673 175.328 0.059 0.000 1.092 25 H CA 2.597 58.585 56.048 -0.101 0.000 1.302 25 H CB -0.538 29.170 29.762 -0.090 0.000 1.373 25 H HN 0.535 nan 8.280 nan 0.000 0.497 26 T N 1.222 115.901 114.554 0.208 0.000 2.720 26 T HA -0.165 4.228 4.350 0.072 0.000 0.268 26 T C 2.130 176.896 174.700 0.110 0.000 1.037 26 T CA 1.580 63.780 62.100 0.166 0.000 1.144 26 T CB -0.177 68.749 68.868 0.095 0.000 0.864 26 T HN 0.485 nan 8.240 nan 0.000 0.444 27 Q N 0.459 120.307 119.800 0.080 0.000 2.135 27 Q HA -0.060 4.324 4.340 0.072 0.000 0.204 27 Q C 2.701 178.779 176.000 0.129 0.000 0.981 27 Q CA 1.437 57.289 55.803 0.083 0.000 0.856 27 Q CB -0.315 28.458 28.738 0.057 0.000 0.902 27 Q HN 0.579 nan 8.270 nan 0.000 0.425 28 A N 1.293 124.202 122.820 0.149 0.000 1.855 28 A HA -0.234 4.129 4.320 0.072 0.000 0.215 28 A C 1.845 179.552 177.584 0.204 0.000 1.191 28 A CA 1.508 53.692 52.037 0.245 0.000 0.613 28 A CB -0.458 18.681 19.000 0.233 0.000 0.829 28 A HN 0.336 nan 8.150 nan 0.000 0.442 29 E N 0.207 120.460 120.200 0.089 0.000 2.070 29 E HA -0.191 4.203 4.350 0.072 0.000 0.197 29 E C 1.319 177.952 176.600 0.056 0.000 1.004 29 E CA 1.269 57.706 56.400 0.062 0.000 0.805 29 E CB -0.279 29.490 29.700 0.115 0.000 0.744 29 E HN 0.538 nan 8.360 nan 0.000 0.451 30 N N 0.754 119.503 118.700 0.082 0.000 2.571 30 N HA 0.002 4.786 4.740 0.072 0.000 0.189 30 N C 0.019 175.578 175.510 0.081 0.000 1.154 30 N CA 0.266 53.359 53.050 0.071 0.000 0.907 30 N CB -0.008 38.521 38.487 0.070 0.000 0.977 30 N HN 0.050 nan 8.380 nan 0.000 0.449 31 A N 1.194 124.087 122.820 0.121 0.000 2.561 31 A HA -0.060 4.303 4.320 0.072 0.000 0.234 31 A C 1.507 179.152 177.584 0.101 0.000 1.055 31 A CA -0.091 52.049 52.037 0.172 0.000 0.756 31 A CB 0.310 19.538 19.000 0.381 0.000 0.986 31 A HN 0.197 nan 8.150 nan 0.000 0.505 32 E N 1.580 121.855 120.200 0.126 0.000 2.219 32 E HA -0.232 4.162 4.350 0.072 0.000 0.198 32 E C 1.079 177.749 176.600 0.117 0.000 0.998 32 E CA 2.284 58.747 56.400 0.104 0.000 0.818 32 E CB -0.262 29.505 29.700 0.111 0.000 0.741 32 E HN 0.746 nan 8.360 nan 0.000 0.477 33 F N -0.854 119.082 119.950 -0.024 0.000 2.619 33 F HA 0.200 4.771 4.527 0.074 0.000 0.293 33 F C 1.856 177.544 175.800 -0.186 0.000 1.119 33 F CA 0.668 58.625 58.000 -0.072 0.000 1.445 33 F CB 0.059 39.032 39.000 -0.044 0.000 1.119 33 F HN 0.114 nan 8.300 nan 0.000 0.573 34 M N -0.059 119.359 119.600 -0.304 0.000 2.435 34 M HA 0.132 4.655 4.480 0.072 0.000 0.265 34 M C 2.059 178.254 176.300 -0.174 0.000 1.104 34 M CA 1.303 56.330 55.300 -0.454 0.000 1.140 34 M CB -0.450 31.826 32.600 -0.540 0.000 1.372 34 M HN 0.034 nan 8.290 nan 0.000 0.456 35 R N -0.643 119.804 120.500 -0.088 0.000 2.100 35 R HA 0.092 4.475 4.340 0.072 0.000 0.220 35 R C 1.690 177.977 176.300 -0.022 0.000 1.091 35 R CA 1.231 57.320 56.100 -0.019 0.000 0.986 35 R CB -0.150 30.151 30.300 0.002 0.000 0.888 35 R HN 0.516 nan 8.270 nan 0.000 0.444 36 N N -0.420 118.242 118.700 -0.064 0.000 2.381 36 N HA -0.172 4.612 4.740 0.072 0.000 0.182 36 N C 1.302 176.753 175.510 -0.098 0.000 1.025 36 N CA 0.786 53.789 53.050 -0.079 0.000 0.888 36 N CB -0.014 38.418 38.487 -0.091 0.000 0.965 36 N HN 0.133 nan 8.380 nan 0.000 0.438 37 F N 2.019 121.785 119.950 -0.307 0.000 2.118 37 F HA -0.022 4.549 4.527 0.074 0.000 0.293 37 F C 2.256 177.958 175.800 -0.163 0.000 1.102 37 F CA 1.150 58.980 58.000 -0.282 0.000 1.247 37 F CB -0.371 38.392 39.000 -0.395 0.000 1.017 37 F HN -0.083 nan 8.300 nan 0.000 0.475 38 Q N 0.054 120.015 119.800 0.269 0.000 2.152 38 Q HA -0.259 4.124 4.340 0.072 0.000 0.206 38 Q C 1.489 177.464 176.000 -0.041 0.000 0.985 38 Q CA 1.837 57.725 55.803 0.141 0.000 0.863 38 Q CB -0.352 28.466 28.738 0.132 0.000 0.904 38 Q HN 0.185 nan 8.270 nan 0.000 0.422 39 K N 0.172 120.541 120.400 -0.053 0.000 2.551 39 K HA 0.087 4.451 4.320 0.072 0.000 0.204 39 K C 0.236 176.764 176.600 -0.120 0.000 1.033 39 K CA 0.461 56.706 56.287 -0.070 0.000 1.187 39 K CB -0.273 32.200 32.500 -0.044 0.000 0.900 39 K HN 0.293 nan 8.250 nan 0.000 0.499 40 G N 1.905 110.580 108.800 -0.207 0.000 2.390 40 G HA2 -0.351 3.652 3.960 0.072 0.000 0.299 40 G HA3 -0.351 3.652 3.960 0.072 0.000 0.299 40 G C -0.037 174.751 174.900 -0.186 0.000 1.002 40 G CA 1.028 45.971 45.100 -0.262 0.000 0.979 40 G HN 0.639 nan 8.290 nan 0.000 0.513 41 Q N -1.645 118.063 119.800 -0.153 0.000 2.263 41 Q HA 0.589 4.972 4.340 0.072 0.000 0.337 41 Q C -0.142 175.806 176.000 -0.086 0.000 0.906 41 Q CA -0.706 55.038 55.803 -0.099 0.000 1.124 41 Q CB 1.368 30.067 28.738 -0.065 0.000 1.255 41 Q HN 0.574 nan 8.270 nan 0.000 0.435 42 V N 2.037 121.888 119.914 -0.105 0.000 2.370 42 V HA 0.411 4.575 4.120 0.072 0.000 0.279 42 V C 0.162 176.264 176.094 0.013 0.000 1.029 42 V CA -0.087 62.186 62.300 -0.044 0.000 0.870 42 V CB 1.418 33.223 31.823 -0.030 0.000 0.984 42 V HN 0.655 nan 8.190 nan 0.000 0.451 43 T N 3.853 118.438 114.554 0.051 0.000 2.860 43 T HA 0.261 4.654 4.350 0.072 0.000 0.299 43 T C 1.266 176.009 174.700 0.072 0.000 1.045 43 T CA -0.281 61.850 62.100 0.051 0.000 1.071 43 T CB 0.596 69.499 68.868 0.058 0.000 0.985 43 T HN 0.722 nan 8.240 nan 0.000 0.537 44 R N 0.704 121.234 120.500 0.050 0.000 2.170 44 R HA -0.127 4.256 4.340 0.072 0.000 0.242 44 R C 1.819 178.128 176.300 0.015 0.000 1.145 44 R CA 1.885 58.011 56.100 0.044 0.000 0.984 44 R CB -0.330 30.039 30.300 0.115 0.000 0.869 44 R HN 0.733 nan 8.270 nan 0.000 0.455 45 D N -0.592 119.835 120.400 0.045 0.000 2.097 45 D HA -0.100 4.583 4.640 0.072 0.000 0.197 45 D C 1.888 178.233 176.300 0.075 0.000 0.984 45 D CA 1.584 55.611 54.000 0.045 0.000 0.826 45 D CB -0.247 40.593 40.800 0.066 0.000 0.973 45 D HN 0.371 nan 8.370 nan 0.000 0.460 46 G N 0.361 109.252 108.800 0.153 0.000 2.402 46 G HA2 -0.246 3.757 3.960 0.072 0.000 0.216 46 G HA3 -0.246 3.757 3.960 0.072 0.000 0.216 46 G C 1.456 176.510 174.900 0.257 0.000 1.162 46 G CA -0.001 45.270 45.100 0.286 0.000 0.777 46 G HN 0.162 nan 8.290 nan 0.000 0.539 47 F N 1.192 121.147 119.950 0.009 0.000 2.171 47 F HA 0.063 4.635 4.527 0.076 0.000 0.300 47 F C 2.545 178.130 175.800 -0.358 0.000 1.090 47 F CA 1.697 59.604 58.000 -0.155 0.000 1.293 47 F CB 0.116 38.906 39.000 -0.351 0.000 1.013 47 F HN 0.081 nan 8.300 nan 0.000 0.486 48 K N 0.033 120.293 120.400 -0.233 0.000 2.283 48 K HA -0.106 4.257 4.320 0.072 0.000 0.202 48 K C 1.991 178.565 176.600 -0.043 0.000 1.048 48 K CA 0.781 56.886 56.287 -0.305 0.000 0.948 48 K CB -0.079 32.226 32.500 -0.325 0.000 0.742 48 K HN 0.359 nan 8.250 nan 0.000 0.458 49 L N 0.264 121.480 121.223 -0.011 0.000 2.068 49 L HA -0.126 4.257 4.340 0.072 0.000 0.204 49 L C 2.263 179.120 176.870 -0.021 0.000 1.076 49 L CA 0.695 55.556 54.840 0.035 0.000 0.753 49 L CB -0.177 41.870 42.059 -0.021 0.000 0.910 49 L HN 0.067 nan 8.230 nan 0.000 0.439 50 V N -3.644 116.213 119.914 -0.095 0.000 2.343 50 V HA -0.269 3.894 4.120 0.072 0.000 0.247 50 V C 2.536 178.520 176.094 -0.184 0.000 1.051 50 V CA 1.127 63.358 62.300 -0.114 0.000 1.036 50 V CB -0.738 31.019 31.823 -0.110 0.000 0.654 50 V HN 0.291 nan 8.190 nan 0.000 0.451 51 M N 1.411 120.847 119.600 -0.273 0.000 2.108 51 M HA -0.058 4.465 4.480 0.072 0.000 0.261 51 M C 2.439 178.688 176.300 -0.085 0.000 1.066 51 M CA 2.317 57.472 55.300 -0.241 0.000 1.107 51 M CB -1.751 30.720 32.600 -0.214 0.000 1.356 51 M HN 0.545 nan 8.290 nan 0.000 0.406 52 A N -1.036 121.811 122.820 0.045 0.000 2.067 52 A HA -0.047 4.316 4.320 0.072 0.000 0.219 52 A C 2.492 180.196 177.584 0.199 0.000 1.158 52 A CA 1.725 53.837 52.037 0.125 0.000 0.661 52 A CB -0.530 18.591 19.000 0.203 0.000 0.801 52 A HN 0.475 nan 8.150 nan 0.000 0.452 53 S N -0.291 115.472 115.700 0.104 0.000 2.371 53 S HA 0.036 4.549 4.470 0.072 0.000 0.221 53 S C 1.800 176.405 174.600 0.009 0.000 1.036 53 S CA 0.984 59.243 58.200 0.099 0.000 0.965 53 S CB -0.359 62.853 63.200 0.020 0.000 0.845 53 S HN 0.535 nan 8.310 nan 0.000 0.475 54 L N 0.227 121.393 121.223 -0.096 0.000 2.042 54 L HA -0.163 4.220 4.340 0.072 0.000 0.210 54 L C 2.350 179.202 176.870 -0.029 0.000 1.076 54 L CA 1.705 56.460 54.840 -0.143 0.000 0.749 54 L CB -0.733 40.973 42.059 -0.588 0.000 0.893 54 L HN 0.339 nan 8.230 nan 0.000 0.432 55 Y N 0.824 121.012 120.300 -0.187 0.000 2.053 55 Y HA -0.353 4.265 4.550 0.114 0.000 0.277 55 Y C 2.692 178.518 175.900 -0.123 0.000 1.159 55 Y CA 2.103 60.099 58.100 -0.174 0.000 1.125 55 Y CB -0.601 37.701 38.460 -0.263 0.000 0.969 55 Y HN 0.175 nan 8.280 nan 0.000 0.492 56 H N -0.495 118.549 119.070 -0.044 0.000 2.352 56 H HA -0.163 4.421 4.556 0.047 0.000 0.299 56 H C 2.298 177.494 175.328 -0.220 0.000 1.097 56 H CA 2.138 58.103 56.048 -0.139 0.000 1.311 56 H CB -0.271 29.555 29.762 0.107 0.000 1.377 56 H HN 0.371 nan 8.280 nan 0.000 0.504 57 I N -0.473 120.000 120.570 -0.162 0.000 2.202 57 I HA -0.294 3.920 4.170 0.072 0.000 0.242 57 I C 1.562 177.415 176.117 -0.439 0.000 1.091 57 I CA 1.317 62.347 61.300 -0.449 0.000 1.368 57 I CB -0.278 37.265 38.000 -0.763 0.000 1.058 57 I HN 0.253 nan 8.210 nan 0.000 0.410 58 Y N -0.008 120.125 120.300 -0.279 0.000 2.293 58 Y HA -0.154 4.434 4.550 0.065 0.000 0.291 58 Y C 2.470 178.280 175.900 -0.150 0.000 1.137 58 Y CA 0.979 58.973 58.100 -0.177 0.000 1.202 58 Y CB -0.423 37.974 38.460 -0.106 0.000 0.990 58 Y HN -0.092 nan 8.280 nan 0.000 0.537 59 V N -0.580 119.243 119.914 -0.151 0.000 2.307 59 V HA -0.313 3.851 4.120 0.072 0.000 0.245 59 V C 2.445 178.495 176.094 -0.073 0.000 1.045 59 V CA 1.677 63.882 62.300 -0.160 0.000 1.024 59 V CB -1.183 30.418 31.823 -0.371 0.000 0.651 59 V HN 0.444 nan 8.190 nan 0.000 0.449 60 A N -0.039 122.708 122.820 -0.120 0.000 1.851 60 A HA -0.225 4.138 4.320 0.072 0.000 0.216 60 A C 2.170 179.639 177.584 -0.191 0.000 1.195 60 A CA 2.234 54.175 52.037 -0.160 0.000 0.622 60 A CB -0.823 17.961 19.000 -0.360 0.000 0.831 60 A HN 0.436 nan 8.150 nan 0.000 0.444 61 L N -0.002 121.084 121.223 -0.229 0.000 1.976 61 L HA -0.266 4.117 4.340 0.072 0.000 0.223 61 L C 2.210 179.074 176.870 -0.011 0.000 1.081 61 L CA 2.896 57.638 54.840 -0.165 0.000 0.784 61 L CB -0.960 40.947 42.059 -0.254 0.000 0.896 61 L HN 0.569 nan 8.230 nan 0.000 0.438 62 E N -0.886 119.366 120.200 0.087 0.000 2.118 62 E HA -0.280 4.113 4.350 0.072 0.000 0.195 62 E C 2.111 178.776 176.600 0.108 0.000 0.992 62 E CA 1.399 57.909 56.400 0.184 0.000 0.804 62 E CB -0.159 29.692 29.700 0.252 0.000 0.741 62 E HN 0.688 nan 8.360 nan 0.000 0.458 63 E N 0.643 120.885 120.200 0.071 0.000 2.031 63 E HA -0.252 4.142 4.350 0.072 0.000 0.193 63 E C 1.765 178.391 176.600 0.042 0.000 0.994 63 E CA 1.086 57.530 56.400 0.073 0.000 0.800 63 E CB 0.101 29.869 29.700 0.114 0.000 0.752 63 E HN 0.096 nan 8.360 nan 0.000 0.447 64 E N 0.512 120.725 120.200 0.023 0.000 2.204 64 E HA -0.157 4.236 4.350 0.072 0.000 0.195 64 E C 2.131 178.645 176.600 -0.144 0.000 0.990 64 E CA 0.676 57.058 56.400 -0.030 0.000 0.821 64 E CB -0.166 29.497 29.700 -0.062 0.000 0.750 64 E HN 0.492 nan 8.360 nan 0.000 0.477 65 I N 1.012 121.487 120.570 -0.158 0.000 2.315 65 I HA -0.196 4.017 4.170 0.072 0.000 0.248 65 I C 2.047 178.067 176.117 -0.162 0.000 1.117 65 I CA 0.832 61.946 61.300 -0.311 0.000 1.404 65 I CB -0.063 37.895 38.000 -0.071 0.000 1.071 65 I HN -0.032 nan 8.210 nan 0.000 0.419 66 E N 0.476 120.660 120.200 -0.027 0.000 2.268 66 E HA -0.192 4.201 4.350 0.072 0.000 0.195 66 E C 2.069 178.616 176.600 -0.088 0.000 0.995 66 E CA 0.593 56.976 56.400 -0.028 0.000 0.836 66 E CB -0.219 29.503 29.700 0.036 0.000 0.763 66 E HN 0.425 nan 8.360 nan 0.000 0.491 67 R N 0.788 121.234 120.500 -0.089 0.000 2.119 67 R HA -0.033 4.351 4.340 0.072 0.000 0.222 67 R C 0.299 176.540 176.300 -0.098 0.000 1.088 67 R CA 0.959 57.014 56.100 -0.076 0.000 0.984 67 R CB 0.201 30.471 30.300 -0.049 0.000 0.884 67 R HN 0.039 nan 8.270 nan 0.000 0.447 68 N N 0.226 118.836 118.700 -0.150 0.000 2.282 68 N HA 0.012 4.795 4.740 0.072 0.000 0.240 68 N C 0.436 175.885 175.510 -0.101 0.000 1.182 68 N CA -0.108 52.878 53.050 -0.107 0.000 0.874 68 N CB 0.893 39.328 38.487 -0.086 0.000 1.126 68 N HN 0.232 nan 8.380 nan 0.000 0.516 69 K N 1.076 121.333 120.400 -0.238 0.000 2.044 69 K HA -0.146 4.218 4.320 0.072 0.000 0.210 69 K C 1.059 177.483 176.600 -0.292 0.000 1.049 69 K CA 1.443 57.436 56.287 -0.491 0.000 0.927 69 K CB -0.114 31.885 32.500 -0.836 0.000 0.713 69 K HN 0.219 nan 8.250 nan 0.000 0.443 70 E N 1.012 121.105 120.200 -0.179 0.000 2.478 70 E HA 0.046 4.439 4.350 0.072 0.000 0.194 70 E C -0.032 176.545 176.600 -0.038 0.000 1.045 70 E CA -0.221 56.120 56.400 -0.098 0.000 0.868 70 E CB 0.479 30.130 29.700 -0.082 0.000 0.885 70 E HN 0.272 nan 8.360 nan 0.000 0.505 71 S N 1.352 117.045 115.700 -0.011 0.000 2.562 71 S HA 0.037 4.550 4.470 0.072 0.000 0.281 71 S C -1.800 172.826 174.600 0.043 0.000 1.333 71 S CA -1.369 56.845 58.200 0.024 0.000 1.052 71 S CB 0.865 64.094 63.200 0.048 0.000 0.884 71 S HN -0.158 nan 8.310 nan 0.000 0.506 72 P HA -0.076 nan 4.420 nan 0.000 0.220 72 P C 1.373 178.690 177.300 0.028 0.000 1.148 72 P CA 0.855 63.964 63.100 0.015 0.000 0.803 72 P CB -0.138 31.567 31.700 0.007 0.000 0.782 73 V N -5.349 114.603 119.914 0.063 0.000 3.141 73 V HA -0.044 4.119 4.120 0.072 0.000 0.265 73 V C 1.567 177.751 176.094 0.149 0.000 1.126 73 V CA 1.488 63.841 62.300 0.089 0.000 1.141 73 V CB -1.211 30.674 31.823 0.104 0.000 0.743 73 V HN 0.014 nan 8.190 nan 0.000 0.492 74 F N -0.022 119.933 119.950 0.008 0.000 2.671 74 F HA 0.607 5.189 4.527 0.092 0.000 0.303 74 F C 2.307 178.113 175.800 0.011 0.000 0.935 74 F CA 0.464 58.482 58.000 0.029 0.000 1.136 74 F CB 0.013 39.044 39.000 0.051 0.000 0.929 74 F HN 0.093 nan 8.300 nan 0.000 0.659 75 A N 1.734 124.608 122.820 0.091 0.000 1.944 75 A HA -0.269 4.095 4.320 0.072 0.000 0.222 75 A C -0.412 177.099 177.584 -0.120 0.000 1.237 75 A CA 2.718 54.762 52.037 0.012 0.000 0.668 75 A CB -2.290 16.701 19.000 -0.016 0.000 0.830 75 A HN 0.376 nan 8.150 nan 0.000 0.471 76 P HA -0.106 nan 4.420 nan 0.000 0.220 76 P C 0.980 178.057 177.300 -0.372 0.000 1.144 76 P CA 1.804 64.761 63.100 -0.237 0.000 0.800 76 P CB -0.140 31.449 31.700 -0.185 0.000 0.772 77 V N -6.641 112.965 119.914 -0.514 0.000 3.214 77 V HA 0.228 4.392 4.120 0.072 0.000 0.330 77 V C 0.170 176.067 176.094 -0.328 0.000 1.403 77 V CA -0.762 61.205 62.300 -0.556 0.000 1.143 77 V CB -1.512 29.846 31.823 -0.776 0.000 1.098 77 V HN -0.079 nan 8.190 nan 0.000 0.463 78 Y N 2.090 122.103 120.300 -0.478 0.000 2.584 78 Y HA 0.583 5.172 4.550 0.065 0.000 0.351 78 Y C -0.532 175.136 175.900 -0.387 0.000 1.030 78 Y CA -1.661 56.361 58.100 -0.130 0.000 1.332 78 Y CB 0.285 38.740 38.460 -0.008 0.000 1.148 78 Y HN 0.291 nan 8.280 nan 0.000 0.528 79 F N 8.646 128.457 119.950 -0.231 0.000 2.564 79 F HA 0.299 4.868 4.527 0.070 0.000 0.329 79 F C -1.582 174.052 175.800 -0.277 0.000 1.458 79 F CA -2.008 55.885 58.000 -0.178 0.000 1.117 79 F CB 0.637 39.744 39.000 0.178 0.000 1.383 79 F HN 0.381 nan 8.300 nan 0.000 0.571 80 P HA -0.241 nan 4.420 nan 0.000 0.215 80 P C 1.236 178.509 177.300 -0.044 0.000 1.163 80 P CA 1.871 64.826 63.100 -0.241 0.000 0.894 80 P CB 0.543 32.040 31.700 -0.339 0.000 0.791 81 E N 0.168 120.341 120.200 -0.044 0.000 2.047 81 E HA -0.168 4.226 4.350 0.072 0.000 0.191 81 E C 2.081 178.763 176.600 0.137 0.000 0.987 81 E CA 1.208 57.628 56.400 0.035 0.000 0.799 81 E CB -0.619 29.092 29.700 0.018 0.000 0.752 81 E HN 0.335 nan 8.360 nan 0.000 0.449 82 E N 0.416 120.653 120.200 0.062 0.000 2.058 82 E HA -0.116 4.277 4.350 0.072 0.000 0.194 82 E C 2.165 178.716 176.600 -0.081 0.000 0.997 82 E CA 1.072 57.407 56.400 -0.108 0.000 0.801 82 E CB -0.087 29.425 29.700 -0.314 0.000 0.746 82 E HN 0.222 nan 8.360 nan 0.000 0.450 83 L N -0.444 120.770 121.223 -0.015 0.000 2.526 83 L HA 0.134 4.517 4.340 0.072 0.000 0.210 83 L C 0.664 177.564 176.870 0.051 0.000 1.048 83 L CA -0.244 54.589 54.840 -0.011 0.000 0.852 83 L CB -0.642 41.118 42.059 -0.498 0.000 1.128 83 L HN 0.257 nan 8.230 nan 0.000 0.482 84 H N 2.373 121.437 119.070 -0.009 0.000 3.203 84 H HA -0.120 4.476 4.556 0.066 0.000 0.288 84 H C 0.053 175.432 175.328 0.085 0.000 0.908 84 H CA 0.583 56.699 56.048 0.113 0.000 1.389 84 H CB 0.345 30.153 29.762 0.078 0.000 1.294 84 H HN 0.230 nan 8.280 nan 0.000 0.559 85 R N 3.048 123.546 120.500 -0.004 0.000 2.419 85 R HA 0.065 4.449 4.340 0.072 0.000 0.235 85 R C 2.074 178.316 176.300 -0.095 0.000 0.899 85 R CA -0.447 55.517 56.100 -0.227 0.000 1.048 85 R CB 0.089 30.176 30.300 -0.354 0.000 1.182 85 R HN 0.566 nan 8.270 nan 0.000 0.544 86 K N 1.587 122.025 120.400 0.065 0.000 2.052 86 K HA -0.158 4.205 4.320 0.072 0.000 0.215 86 K C 1.780 178.446 176.600 0.111 0.000 1.053 86 K CA 2.091 58.443 56.287 0.109 0.000 0.934 86 K CB -0.056 32.543 32.500 0.165 0.000 0.717 86 K HN 0.125 nan 8.250 nan 0.000 0.450 87 A N 0.596 123.478 122.820 0.102 0.000 1.933 87 A HA -0.079 4.284 4.320 0.072 0.000 0.218 87 A C 2.319 179.905 177.584 0.002 0.000 1.175 87 A CA 2.007 54.097 52.037 0.088 0.000 0.628 87 A CB -0.511 18.571 19.000 0.137 0.000 0.814 87 A HN 0.443 nan 8.150 nan 0.000 0.444 88 A N -0.106 122.666 122.820 -0.081 0.000 1.877 88 A HA -0.058 4.306 4.320 0.072 0.000 0.216 88 A C 2.156 179.715 177.584 -0.041 0.000 1.186 88 A CA 1.537 53.514 52.037 -0.100 0.000 0.620 88 A CB -0.638 18.235 19.000 -0.212 0.000 0.822 88 A HN 0.463 nan 8.150 nan 0.000 0.443 89 L N -0.768 120.439 121.223 -0.026 0.000 2.093 89 L HA -0.192 4.191 4.340 0.072 0.000 0.208 89 L C 2.595 179.368 176.870 -0.162 0.000 1.085 89 L CA 1.492 56.300 54.840 -0.054 0.000 0.755 89 L CB -0.545 41.496 42.059 -0.030 0.000 0.904 89 L HN 0.483 nan 8.230 nan 0.000 0.435 90 E N -0.512 119.610 120.200 -0.131 0.000 2.051 90 E HA -0.235 4.159 4.350 0.072 0.000 0.192 90 E C 2.300 178.647 176.600 -0.423 0.000 0.991 90 E CA 0.981 57.146 56.400 -0.392 0.000 0.799 90 E CB -0.036 29.688 29.700 0.039 0.000 0.748 90 E HN 0.457 nan 8.360 nan 0.000 0.449 91 Q N 0.862 120.565 119.800 -0.160 0.000 2.030 91 Q HA -0.199 4.184 4.340 0.072 0.000 0.204 91 Q C 1.878 177.813 176.000 -0.110 0.000 0.986 91 Q CA 1.379 57.121 55.803 -0.103 0.000 0.843 91 Q CB -0.361 28.350 28.738 -0.045 0.000 0.904 91 Q HN 0.308 nan 8.270 nan 0.000 0.420 92 D N 0.662 121.035 120.400 -0.045 0.000 2.092 92 D HA -0.148 4.535 4.640 0.072 0.000 0.193 92 D C 1.979 178.372 176.300 0.155 0.000 0.994 92 D CA 0.714 54.797 54.000 0.139 0.000 0.828 92 D CB -0.296 40.659 40.800 0.259 0.000 0.963 92 D HN 0.064 nan 8.370 nan 0.000 0.450 93 L N 0.663 121.791 121.223 -0.159 0.000 2.187 93 L HA -0.086 4.297 4.340 0.072 0.000 0.213 93 L C 2.176 178.805 176.870 -0.401 0.000 1.100 93 L CA 1.096 55.763 54.840 -0.289 0.000 0.765 93 L CB -0.810 40.725 42.059 -0.873 0.000 0.904 93 L HN -0.031 nan 8.230 nan 0.000 0.437 94 A N -1.541 120.923 122.820 -0.593 0.000 1.929 94 A HA -0.224 4.140 4.320 0.072 0.000 0.216 94 A C 2.185 179.794 177.584 0.040 0.000 1.176 94 A CA 1.405 53.308 52.037 -0.223 0.000 0.628 94 A CB -0.820 18.148 19.000 -0.055 0.000 0.816 94 A HN 0.441 nan 8.150 nan 0.000 0.444 95 F N -0.876 118.976 119.950 -0.162 0.000 2.128 95 F HA -0.075 4.494 4.527 0.070 0.000 0.295 95 F C 1.884 177.516 175.800 -0.280 0.000 1.100 95 F CA 1.174 59.017 58.000 -0.262 0.000 1.260 95 F CB -0.629 38.107 39.000 -0.439 0.000 1.009 95 F HN 0.352 nan 8.300 nan 0.000 0.476 96 W N -1.317 119.811 121.300 -0.287 0.000 2.388 96 W HA -0.159 4.542 4.660 0.069 0.000 0.294 96 W C 1.697 177.953 176.519 -0.438 0.000 1.212 96 W CA 1.211 58.281 57.345 -0.459 0.000 1.271 96 W CB -0.457 28.875 29.460 -0.214 0.000 1.126 96 W HN 0.049 nan 8.180 nan 0.000 0.535 97 Y N -0.884 119.484 120.300 0.113 0.000 2.430 97 Y HA 0.402 4.999 4.550 0.079 0.000 0.248 97 Y C 1.240 177.206 175.900 0.110 0.000 1.108 97 Y CA 0.521 58.700 58.100 0.132 0.000 1.264 97 Y CB 0.453 39.041 38.460 0.214 0.000 1.172 97 Y HN -0.118 nan 8.280 nan 0.000 0.520 98 G N 0.813 109.748 108.800 0.225 0.000 2.612 98 G HA2 -0.160 3.844 3.960 0.072 0.000 0.686 98 G HA3 -0.160 3.844 3.960 0.072 0.000 0.686 98 G C -2.107 172.963 174.900 0.283 0.000 1.274 98 G CA -0.542 44.666 45.100 0.179 0.000 0.849 98 G HN -0.067 nan 8.290 nan 0.000 0.595 99 P HA -0.110 nan 4.420 nan 0.000 0.227 99 P C 1.078 178.451 177.300 0.121 0.000 1.145 99 P CA 0.980 64.202 63.100 0.202 0.000 0.769 99 P CB 0.109 31.875 31.700 0.110 0.000 0.769 100 R N -0.651 119.913 120.500 0.108 0.000 2.393 100 R HA 0.065 4.449 4.340 0.072 0.000 0.244 100 R C 2.095 178.363 176.300 -0.054 0.000 0.920 100 R CA -0.127 55.964 56.100 -0.016 0.000 1.076 100 R CB -0.547 29.762 30.300 0.014 0.000 1.119 100 R HN 0.429 nan 8.270 nan 0.000 0.524 101 W N 1.510 122.809 121.300 -0.003 0.000 2.290 101 W HA -0.267 4.425 4.660 0.054 0.000 0.311 101 W C 0.816 177.215 176.519 -0.200 0.000 1.238 101 W CA 0.784 58.081 57.345 -0.079 0.000 1.255 101 W CB -0.861 28.579 29.460 -0.033 0.000 1.145 101 W HN 0.033 nan 8.180 nan 0.000 0.506 102 Q N 1.033 120.238 119.800 -0.993 0.000 2.181 102 Q HA -0.165 4.218 4.340 0.072 0.000 0.205 102 Q C 2.122 177.886 176.000 -0.394 0.000 0.980 102 Q CA 2.177 57.443 55.803 -0.894 0.000 0.862 102 Q CB -0.342 27.779 28.738 -1.028 0.000 0.905 102 Q HN 0.624 nan 8.270 nan 0.000 0.429 103 E N -0.588 119.441 120.200 -0.285 0.000 2.086 103 E HA -0.068 4.325 4.350 0.072 0.000 0.190 103 E C 2.064 178.606 176.600 -0.097 0.000 0.975 103 E CA 0.782 57.090 56.400 -0.154 0.000 0.813 103 E CB 0.015 29.648 29.700 -0.112 0.000 0.768 103 E HN 0.108 nan 8.360 nan 0.000 0.457 104 V N 2.829 122.694 119.914 -0.081 0.000 2.346 104 V HA -0.039 4.124 4.120 0.072 0.000 0.244 104 V C 1.258 177.262 176.094 -0.150 0.000 1.037 104 V CA 0.621 62.895 62.300 -0.044 0.000 1.029 104 V CB -0.381 31.491 31.823 0.082 0.000 0.663 104 V HN 0.262 nan 8.190 nan 0.000 0.454 105 I N 1.779 122.104 120.570 -0.409 0.000 2.996 105 I HA 0.115 4.328 4.170 0.072 0.000 0.311 105 I C -1.644 174.404 176.117 -0.115 0.000 1.219 105 I CA -0.963 59.990 61.300 -0.578 0.000 1.452 105 I CB -0.649 37.043 38.000 -0.513 0.000 1.319 105 I HN 0.210 nan 8.210 nan 0.000 0.564 106 P HA 0.135 nan 4.420 nan 0.000 0.276 106 P C -1.371 176.073 177.300 0.238 0.000 1.252 106 P CA -0.020 63.151 63.100 0.118 0.000 0.802 106 P CB 0.801 32.571 31.700 0.117 0.000 1.035 107 Y N 0.720 120.993 120.300 -0.044 0.000 2.517 107 Y HA 0.203 4.811 4.550 0.096 0.000 0.346 107 Y C 0.012 175.827 175.900 -0.141 0.000 1.113 107 Y CA -0.716 57.253 58.100 -0.218 0.000 1.295 107 Y CB -0.071 38.213 38.460 -0.292 0.000 1.094 107 Y HN 0.399 nan 8.280 nan 0.000 0.608 108 T N 1.674 116.093 114.554 -0.224 0.000 2.802 108 T HA 0.220 4.613 4.350 0.072 0.000 0.305 108 T C -1.734 172.750 174.700 -0.359 0.000 1.053 108 T CA -1.297 60.666 62.100 -0.228 0.000 1.058 108 T CB 1.342 70.141 68.868 -0.115 0.000 0.988 108 T HN 0.390 nan 8.240 nan 0.000 0.539 109 P HA 0.019 nan 4.420 nan 0.000 0.223 109 P C 1.305 178.501 177.300 -0.173 0.000 1.151 109 P CA 0.998 63.969 63.100 -0.216 0.000 0.787 109 P CB -0.267 31.353 31.700 -0.132 0.000 0.788 110 A N -0.785 121.951 122.820 -0.141 0.000 2.067 110 A HA 0.022 4.386 4.320 0.072 0.000 0.217 110 A C 2.247 179.787 177.584 -0.073 0.000 1.156 110 A CA 0.888 52.867 52.037 -0.096 0.000 0.683 110 A CB -1.039 17.910 19.000 -0.084 0.000 0.808 110 A HN 0.088 nan 8.150 nan 0.000 0.455 111 M N -1.034 118.481 119.600 -0.141 0.000 2.193 111 M HA -0.129 4.395 4.480 0.072 0.000 0.265 111 M C 2.307 178.525 176.300 -0.137 0.000 1.071 111 M CA 1.245 56.482 55.300 -0.105 0.000 1.140 111 M CB -0.341 32.170 32.600 -0.148 0.000 1.369 111 M HN 0.435 nan 8.290 nan 0.000 0.423 112 Q N 0.094 119.671 119.800 -0.372 0.000 2.124 112 Q HA -0.150 4.234 4.340 0.072 0.000 0.202 112 Q C 2.099 178.060 176.000 -0.066 0.000 0.977 112 Q CA 1.313 56.943 55.803 -0.288 0.000 0.850 112 Q CB -0.187 28.315 28.738 -0.393 0.000 0.901 112 Q HN 0.487 nan 8.270 nan 0.000 0.429 113 R N -0.420 120.044 120.500 -0.060 0.000 2.070 113 R HA -0.162 4.222 4.340 0.072 0.000 0.233 113 R C 2.189 178.513 176.300 0.040 0.000 1.137 113 R CA 1.346 57.434 56.100 -0.021 0.000 0.945 113 R CB -0.470 29.801 30.300 -0.047 0.000 0.845 113 R HN 0.247 nan 8.270 nan 0.000 0.430 114 Y N 1.460 121.706 120.300 -0.090 0.000 2.151 114 Y HA -0.227 4.371 4.550 0.079 0.000 0.284 114 Y C 2.196 178.025 175.900 -0.119 0.000 1.166 114 Y CA 0.993 59.036 58.100 -0.096 0.000 1.163 114 Y CB -0.439 37.959 38.460 -0.103 0.000 0.974 114 Y HN -0.213 nan 8.280 nan 0.000 0.511 115 V N 0.255 120.246 119.914 0.130 0.000 2.427 115 V HA -0.263 3.901 4.120 0.072 0.000 0.248 115 V C 2.440 178.538 176.094 0.007 0.000 1.051 115 V CA 2.142 64.453 62.300 0.017 0.000 1.048 115 V CB -0.571 31.344 31.823 0.153 0.000 0.666 115 V HN 0.288 nan 8.190 nan 0.000 0.456 116 K N 0.202 120.647 120.400 0.075 0.000 2.057 116 K HA -0.236 4.128 4.320 0.072 0.000 0.206 116 K C 2.373 178.991 176.600 0.029 0.000 1.050 116 K CA 1.483 57.820 56.287 0.084 0.000 0.935 116 K CB -0.071 32.461 32.500 0.053 0.000 0.715 116 K HN 0.195 nan 8.250 nan 0.000 0.439 117 R N 0.924 121.419 120.500 -0.009 0.000 2.073 117 R HA -0.077 4.307 4.340 0.072 0.000 0.234 117 R C 2.115 178.337 176.300 -0.129 0.000 1.134 117 R CA 1.141 57.213 56.100 -0.046 0.000 0.952 117 R CB -0.910 29.360 30.300 -0.050 0.000 0.850 117 R HN 0.173 nan 8.270 nan 0.000 0.433 118 L N 0.552 121.647 121.223 -0.214 0.000 2.021 118 L HA -0.245 4.138 4.340 0.072 0.000 0.215 118 L C 2.346 179.041 176.870 -0.292 0.000 1.074 118 L CA 2.009 56.628 54.840 -0.368 0.000 0.760 118 L CB -1.188 40.608 42.059 -0.438 0.000 0.889 118 L HN 0.383 nan 8.230 nan 0.000 0.433 119 H N -0.571 118.461 119.070 -0.065 0.000 2.395 119 H HA -0.036 4.498 4.556 -0.036 0.000 0.299 119 H C 2.133 177.439 175.328 -0.037 0.000 1.070 119 H CA 1.208 57.228 56.048 -0.046 0.000 1.356 119 H CB 0.032 29.778 29.762 -0.027 0.000 1.401 119 H HN 0.497 nan 8.280 nan 0.000 0.524 120 E N 0.422 120.668 120.200 0.075 0.000 2.058 120 E HA -0.118 4.275 4.350 0.072 0.000 0.194 120 E C 2.402 179.017 176.600 0.024 0.000 0.997 120 E CA 1.266 57.691 56.400 0.042 0.000 0.801 120 E CB -0.013 29.703 29.700 0.025 0.000 0.746 120 E HN 0.117 nan 8.360 nan 0.000 0.450 121 V N 1.017 120.929 119.914 -0.002 0.000 2.295 121 V HA -0.189 3.974 4.120 0.072 0.000 0.246 121 V C 2.395 178.494 176.094 0.008 0.000 1.049 121 V CA 1.991 64.294 62.300 0.004 0.000 1.024 121 V CB -0.988 30.821 31.823 -0.023 0.000 0.648 121 V HN 0.440 nan 8.190 nan 0.000 0.447 122 G N -0.624 108.170 108.800 -0.010 0.000 2.501 122 G HA2 -0.208 3.795 3.960 0.072 0.000 0.220 122 G HA3 -0.208 3.795 3.960 0.072 0.000 0.220 122 G C 1.729 176.637 174.900 0.014 0.000 1.114 122 G CA 0.778 45.876 45.100 -0.004 0.000 0.757 122 G HN 0.519 nan 8.290 nan 0.000 0.559 123 R N -1.233 119.283 120.500 0.026 0.000 2.310 123 R HA 0.118 4.502 4.340 0.072 0.000 0.199 123 R C 2.405 178.715 176.300 0.017 0.000 0.891 123 R CA 1.083 57.194 56.100 0.018 0.000 1.060 123 R CB 0.164 30.475 30.300 0.018 0.000 1.188 123 R HN 0.362 nan 8.270 nan 0.000 0.607 124 T N -2.018 112.549 114.554 0.022 0.000 2.990 124 T HA 0.201 4.595 4.350 0.072 0.000 0.250 124 T C 0.616 175.332 174.700 0.027 0.000 1.041 124 T CA -0.022 62.090 62.100 0.021 0.000 1.010 124 T CB 0.439 69.318 68.868 0.019 0.000 1.003 124 T HN 0.048 nan 8.240 nan 0.000 0.499 125 E N 1.291 121.512 120.200 0.034 0.000 4.230 125 E HA 0.213 4.606 4.350 0.072 0.000 0.216 125 E C -2.394 174.243 176.600 0.062 0.000 1.132 125 E CA -1.573 54.855 56.400 0.046 0.000 1.404 125 E CB 1.546 31.275 29.700 0.050 0.000 1.183 125 E HN 0.258 nan 8.360 nan 0.000 0.431 126 P HA -0.266 nan 4.420 nan 0.000 0.216 126 P C 1.429 178.805 177.300 0.128 0.000 1.150 126 P CA 1.213 64.359 63.100 0.076 0.000 0.843 126 P CB 0.145 31.878 31.700 0.055 0.000 0.787 127 E N -0.030 120.234 120.200 0.107 0.000 2.331 127 E HA -0.167 4.226 4.350 0.072 0.000 0.199 127 E C 1.570 178.252 176.600 0.137 0.000 1.008 127 E CA 1.108 57.575 56.400 0.113 0.000 0.843 127 E CB -1.079 28.665 29.700 0.073 0.000 0.761 127 E HN 0.346 nan 8.360 nan 0.000 0.507 128 L N -0.058 121.254 121.223 0.147 0.000 2.513 128 L HA 0.056 4.440 4.340 0.072 0.000 0.222 128 L C 2.304 179.335 176.870 0.268 0.000 1.096 128 L CA -0.156 54.790 54.840 0.177 0.000 0.857 128 L CB -0.156 41.997 42.059 0.155 0.000 1.026 128 L HN 0.069 nan 8.230 nan 0.000 0.469 129 L N 0.681 122.062 121.223 0.263 0.000 2.089 129 L HA -0.222 4.161 4.340 0.072 0.000 0.213 129 L C 2.611 179.776 176.870 0.492 0.000 1.079 129 L CA 2.167 57.191 54.840 0.306 0.000 0.758 129 L CB -0.538 41.631 42.059 0.183 0.000 0.891 129 L HN 0.230 nan 8.230 nan 0.000 0.433 130 V N -1.603 118.611 119.914 0.501 0.000 2.392 130 V HA -0.246 3.918 4.120 0.072 0.000 0.249 130 V C 2.470 178.810 176.094 0.411 0.000 1.059 130 V CA 1.843 64.413 62.300 0.451 0.000 1.051 130 V CB -1.495 30.463 31.823 0.225 0.000 0.658 130 V HN 0.478 nan 8.190 nan 0.000 0.455 131 A N -0.407 122.599 122.820 0.310 0.000 1.933 131 A HA -0.195 4.168 4.320 0.072 0.000 0.218 131 A C 1.934 179.671 177.584 0.255 0.000 1.175 131 A CA 2.135 54.315 52.037 0.238 0.000 0.628 131 A CB -0.963 18.095 19.000 0.098 0.000 0.814 131 A HN 0.794 nan 8.150 nan 0.000 0.444 132 H N -0.680 118.544 119.070 0.256 0.000 2.343 132 H HA 0.199 4.805 4.556 0.084 0.000 0.303 132 H C 2.502 177.935 175.328 0.174 0.000 1.068 132 H CA 1.384 57.532 56.048 0.168 0.000 1.359 132 H CB -0.179 29.650 29.762 0.112 0.000 1.402 132 H HN 0.491 nan 8.280 nan 0.000 0.515 133 A N 0.684 123.786 122.820 0.470 0.000 1.873 133 A HA -0.304 4.059 4.320 0.072 0.000 0.218 133 A C 2.192 180.065 177.584 0.481 0.000 1.193 133 A CA 2.059 54.447 52.037 0.586 0.000 0.629 133 A CB -1.315 18.237 19.000 0.920 0.000 0.826 133 A HN 0.639 nan 8.150 nan 0.000 0.447 134 Y N 1.252 121.782 120.300 0.382 0.000 2.114 134 Y HA -0.246 4.346 4.550 0.071 0.000 0.282 134 Y C 2.520 178.490 175.900 0.115 0.000 1.165 134 Y CA 2.587 60.841 58.100 0.257 0.000 1.148 134 Y CB -0.919 37.704 38.460 0.271 0.000 0.972 134 Y HN 0.284 nan 8.280 nan 0.000 0.504 135 T N 1.563 116.016 114.554 -0.169 0.000 2.737 135 T HA -0.113 4.280 4.350 0.072 0.000 0.265 135 T C 1.902 176.425 174.700 -0.296 0.000 1.038 135 T CA 1.496 63.378 62.100 -0.363 0.000 1.144 135 T CB -0.126 68.588 68.868 -0.257 0.000 0.866 135 T HN 0.300 nan 8.240 nan 0.000 0.434 136 R N 0.152 120.525 120.500 -0.213 0.000 2.056 136 R HA 0.005 4.388 4.340 0.072 0.000 0.227 136 R C 2.343 178.582 176.300 -0.101 0.000 1.149 136 R CA 1.388 57.351 56.100 -0.228 0.000 0.937 136 R CB -0.943 29.013 30.300 -0.574 0.000 0.835 136 R HN 0.441 nan 8.270 nan 0.000 0.430 137 Y N 0.789 121.150 120.300 0.102 0.000 2.133 137 Y HA -0.136 4.453 4.550 0.065 0.000 0.287 137 Y C 2.255 178.046 175.900 -0.182 0.000 1.134 137 Y CA 0.618 58.744 58.100 0.042 0.000 1.133 137 Y CB -0.781 37.710 38.460 0.051 0.000 0.987 137 Y HN -0.027 nan 8.280 nan 0.000 0.502 138 L N 0.098 121.217 121.223 -0.173 0.000 2.217 138 L HA 0.035 4.419 4.340 0.072 0.000 0.211 138 L C 2.196 178.941 176.870 -0.208 0.000 1.107 138 L CA 1.781 56.451 54.840 -0.283 0.000 0.783 138 L CB -1.335 40.477 42.059 -0.411 0.000 0.919 138 L HN 0.226 nan 8.230 nan 0.000 0.442 139 G N -0.679 107.997 108.800 -0.208 0.000 2.434 139 G HA2 -0.178 3.825 3.960 0.072 0.000 0.214 139 G HA3 -0.178 3.825 3.960 0.072 0.000 0.214 139 G C 1.109 176.026 174.900 0.028 0.000 1.202 139 G CA 0.454 45.506 45.100 -0.080 0.000 0.788 139 G HN 0.548 nan 8.290 nan 0.000 0.539 140 A N -0.375 122.488 122.820 0.071 0.000 2.604 140 A HA 0.621 4.984 4.320 0.072 0.000 0.248 140 A C 1.186 178.833 177.584 0.105 0.000 1.466 140 A CA 0.204 52.333 52.037 0.153 0.000 1.222 140 A CB -0.407 18.716 19.000 0.205 0.000 0.945 140 A HN 0.442 nan 8.150 nan 0.000 0.600 141 L N -2.755 118.458 121.223 -0.017 0.000 3.503 141 L HA 0.118 4.502 4.340 0.072 0.000 0.327 141 L C 1.606 178.437 176.870 -0.066 0.000 1.108 141 L CA 0.513 55.257 54.840 -0.161 0.000 1.214 141 L CB 0.175 42.015 42.059 -0.364 0.000 1.806 141 L HN 0.241 nan 8.230 nan 0.000 0.610 142 S N -0.166 115.524 115.700 -0.017 0.000 2.528 142 S HA 0.299 4.812 4.470 0.072 0.000 0.219 142 S C 0.857 175.491 174.600 0.056 0.000 0.985 142 S CA 0.785 58.994 58.200 0.015 0.000 0.914 142 S CB 0.559 63.774 63.200 0.024 0.000 0.776 142 S HN 0.499 nan 8.310 nan 0.000 0.526 143 G N 0.117 108.970 108.800 0.087 0.000 3.743 143 G HA2 0.474 4.477 3.960 0.072 0.000 0.289 143 G HA3 0.474 4.477 3.960 0.072 0.000 0.289 143 G C 0.180 175.182 174.900 0.169 0.000 2.097 143 G CA -0.124 45.048 45.100 0.121 0.000 0.624 143 G HN 0.261 nan 8.290 nan 0.000 0.402 144 G N 0.158 109.069 108.800 0.184 0.000 3.228 144 G HA2 0.233 4.237 3.960 0.072 0.000 0.245 144 G HA3 0.233 4.237 3.960 0.072 0.000 0.245 144 G C 1.122 176.150 174.900 0.213 0.000 1.051 144 G CA 0.241 45.520 45.100 0.298 0.000 0.809 144 G HN 0.463 nan 8.290 nan 0.000 0.531 145 Q N 0.694 120.573 119.800 0.131 0.000 2.033 145 Q HA 0.042 4.426 4.340 0.072 0.000 0.196 145 Q C 2.563 178.593 176.000 0.049 0.000 0.970 145 Q CA 1.379 57.228 55.803 0.077 0.000 0.828 145 Q CB -0.742 28.033 28.738 0.061 0.000 0.895 145 Q HN 0.254 nan 8.270 nan 0.000 0.440 146 V N 0.574 120.533 119.914 0.076 0.000 2.343 146 V HA -0.204 3.960 4.120 0.072 0.000 0.247 146 V C 1.940 178.111 176.094 0.129 0.000 1.051 146 V CA 1.202 63.553 62.300 0.086 0.000 1.036 146 V CB -0.623 31.268 31.823 0.114 0.000 0.654 146 V HN 0.223 nan 8.190 nan 0.000 0.451 147 L N 0.069 121.382 121.223 0.150 0.000 2.187 147 L HA -0.159 4.224 4.340 0.072 0.000 0.213 147 L C 2.343 179.147 176.870 -0.109 0.000 1.100 147 L CA 1.876 56.833 54.840 0.195 0.000 0.765 147 L CB -0.931 41.209 42.059 0.135 0.000 0.904 147 L HN 0.369 nan 8.230 nan 0.000 0.437 148 K N -0.545 119.709 120.400 -0.242 0.000 2.099 148 K HA -0.158 4.205 4.320 0.072 0.000 0.203 148 K C 2.235 178.753 176.600 -0.137 0.000 1.047 148 K CA 0.567 56.679 56.287 -0.293 0.000 0.963 148 K CB 0.134 32.540 32.500 -0.157 0.000 0.759 148 K HN -0.082 nan 8.250 nan 0.000 0.451 149 K N 1.525 121.879 120.400 -0.077 0.000 2.044 149 K HA -0.112 4.252 4.320 0.072 0.000 0.210 149 K C 1.742 178.269 176.600 -0.122 0.000 1.049 149 K CA 1.837 58.080 56.287 -0.072 0.000 0.927 149 K CB -0.287 32.191 32.500 -0.037 0.000 0.713 149 K HN 0.273 nan 8.250 nan 0.000 0.443 150 I N -0.149 120.322 120.570 -0.165 0.000 2.617 150 I HA -0.089 4.124 4.170 0.072 0.000 0.256 150 I C 2.193 178.066 176.117 -0.408 0.000 1.167 150 I CA 0.708 61.815 61.300 -0.322 0.000 1.469 150 I CB -0.332 37.366 38.000 -0.502 0.000 1.098 150 I HN 0.212 nan 8.210 nan 0.000 0.436 151 A N 0.821 123.460 122.820 -0.301 0.000 1.877 151 A HA -0.238 4.125 4.320 0.072 0.000 0.216 151 A C 2.266 179.694 177.584 -0.260 0.000 1.186 151 A CA 1.518 53.415 52.037 -0.233 0.000 0.620 151 A CB -0.574 18.405 19.000 -0.035 0.000 0.822 151 A HN 0.406 nan 8.150 nan 0.000 0.443 152 Q N -0.309 119.385 119.800 -0.177 0.000 1.948 152 Q HA -0.197 4.186 4.340 0.072 0.000 0.205 152 Q C 2.196 178.115 176.000 -0.135 0.000 0.992 152 Q CA 1.678 57.403 55.803 -0.131 0.000 0.849 152 Q CB -0.253 28.428 28.738 -0.094 0.000 0.918 152 Q HN 0.390 nan 8.270 nan 0.000 0.421 153 K N 0.645 120.964 120.400 -0.135 0.000 2.001 153 K HA -0.187 4.177 4.320 0.072 0.000 0.214 153 K C 2.056 178.574 176.600 -0.137 0.000 1.050 153 K CA 1.393 57.607 56.287 -0.121 0.000 0.934 153 K CB -0.932 31.497 32.500 -0.117 0.000 0.718 153 K HN 0.260 nan 8.250 nan 0.000 0.443 154 A N 1.777 124.484 122.820 -0.188 0.000 1.862 154 A HA -0.231 4.132 4.320 0.072 0.000 0.214 154 A C 2.294 179.786 177.584 -0.153 0.000 1.228 154 A CA 2.172 54.094 52.037 -0.191 0.000 0.665 154 A CB -1.146 17.687 19.000 -0.278 0.000 0.845 154 A HN 0.192 nan 8.150 nan 0.000 0.459 155 L N -0.262 120.844 121.223 -0.195 0.000 2.103 155 L HA -0.207 4.176 4.340 0.072 0.000 0.215 155 L C 1.201 178.034 176.870 -0.062 0.000 1.080 155 L CA 1.952 56.710 54.840 -0.137 0.000 0.764 155 L CB -1.373 40.555 42.059 -0.218 0.000 0.890 155 L HN 0.754 nan 8.230 nan 0.000 0.435 156 D N -0.498 119.857 120.400 -0.075 0.000 2.755 156 D HA -0.188 4.495 4.640 0.072 0.000 0.227 156 D C 0.094 176.384 176.300 -0.017 0.000 1.211 156 D CA 0.639 54.610 54.000 -0.048 0.000 0.663 156 D CB -0.707 40.064 40.800 -0.048 0.000 0.983 156 D HN 0.346 nan 8.370 nan 0.000 0.407 157 L N -1.453 119.773 121.223 0.004 0.000 2.475 157 L HA 0.702 5.085 4.340 0.072 0.000 0.253 157 L C -1.098 175.771 176.870 -0.001 0.000 1.198 157 L CA -1.226 53.636 54.840 0.036 0.000 0.814 157 L CB -0.562 41.554 42.059 0.096 0.000 1.134 157 L HN -0.068 nan 8.230 nan 0.000 0.478 158 P HA -0.038 nan 4.420 nan 0.000 0.285 158 P C -0.165 177.102 177.300 -0.054 0.000 1.282 158 P CA -0.443 62.644 63.100 -0.021 0.000 0.778 158 P CB 0.366 32.062 31.700 -0.008 0.000 1.222 159 S N -0.705 114.959 115.700 -0.059 0.000 3.324 159 S HA 0.074 4.588 4.470 0.072 0.000 0.229 159 S C 1.431 175.965 174.600 -0.109 0.000 1.417 159 S CA 0.082 58.235 58.200 -0.078 0.000 1.211 159 S CB -1.584 61.582 63.200 -0.058 0.000 1.157 159 S HN 0.485 nan 8.310 nan 0.000 0.491 160 S N 1.074 116.677 115.700 -0.163 0.000 2.436 160 S HA 0.175 4.688 4.470 0.072 0.000 0.228 160 S C 1.603 176.022 174.600 -0.302 0.000 1.014 160 S CA 0.680 58.735 58.200 -0.242 0.000 0.950 160 S CB -0.735 62.245 63.200 -0.366 0.000 0.784 160 S HN 1.297 nan 8.310 nan 0.000 0.504 161 G N 1.070 109.698 108.800 -0.287 0.000 2.295 161 G HA2 -0.200 3.804 3.960 0.072 0.000 0.287 161 G HA3 -0.200 3.804 3.960 0.072 0.000 0.287 161 G C -0.280 174.428 174.900 -0.319 0.000 1.055 161 G CA 0.541 45.496 45.100 -0.242 0.000 0.922 161 G HN 0.690 nan 8.290 nan 0.000 0.503 162 E N -2.556 117.319 120.200 -0.542 0.000 2.437 162 E HA 0.575 4.968 4.350 0.072 0.000 0.280 162 E C 0.879 177.030 176.600 -0.748 0.000 1.044 162 E CA -0.588 55.446 56.400 -0.610 0.000 0.826 162 E CB 1.210 30.470 29.700 -0.734 0.000 1.358 162 E HN 1.298 nan 8.360 nan 0.000 0.459 163 G N 0.118 108.737 108.800 -0.301 0.000 2.241 163 G HA2 -0.262 3.741 3.960 0.072 0.000 0.244 163 G HA3 -0.262 3.741 3.960 0.072 0.000 0.244 163 G C 0.498 175.745 174.900 0.578 0.000 0.998 163 G CA 0.361 45.584 45.100 0.205 0.000 0.621 163 G HN 0.356 nan 8.290 nan 0.000 0.519 164 L N 0.395 121.817 121.223 0.331 0.000 3.069 164 L HA 0.493 4.876 4.340 0.072 0.000 0.271 164 L C 2.590 179.664 176.870 0.340 0.000 1.201 164 L CA 0.620 55.745 54.840 0.475 0.000 1.015 164 L CB 0.221 42.513 42.059 0.388 0.000 1.371 164 L HN 0.289 nan 8.230 nan 0.000 0.574 165 A N 0.839 123.757 122.820 0.163 0.000 1.948 165 A HA -0.304 4.059 4.320 0.072 0.000 0.220 165 A C 1.995 179.549 177.584 -0.050 0.000 1.177 165 A CA 1.766 53.824 52.037 0.035 0.000 0.636 165 A CB -0.709 18.280 19.000 -0.018 0.000 0.815 165 A HN 0.489 nan 8.150 nan 0.000 0.449 166 F N -0.314 119.522 119.950 -0.190 0.000 2.225 166 F HA -0.221 4.348 4.527 0.070 0.000 0.302 166 F C 1.420 176.825 175.800 -0.660 0.000 1.068 166 F CA 1.595 59.306 58.000 -0.481 0.000 1.327 166 F CB -0.362 38.303 39.000 -0.558 0.000 1.043 166 F HN 0.211 nan 8.300 nan 0.000 0.506 167 F N -0.181 119.618 119.950 -0.251 0.000 2.797 167 F HA 0.133 4.707 4.527 0.079 0.000 0.302 167 F C 0.745 176.399 175.800 -0.244 0.000 1.130 167 F CA 0.421 58.259 58.000 -0.270 0.000 1.387 167 F CB -0.426 38.594 39.000 0.032 0.000 1.107 167 F HN -0.305 nan 8.300 nan 0.000 0.577 168 T N 0.788 115.223 114.554 -0.199 0.000 2.809 168 T HA 0.294 4.687 4.350 0.072 0.000 0.296 168 T C -0.646 173.902 174.700 -0.253 0.000 1.015 168 T CA -0.356 61.678 62.100 -0.110 0.000 0.954 168 T CB 0.151 68.998 68.868 -0.035 0.000 0.950 168 T HN -0.226 nan 8.240 nan 0.000 0.450 169 F N 5.520 125.367 119.950 -0.171 0.000 2.462 169 F HA 0.257 4.827 4.527 0.071 0.000 0.354 169 F C -0.806 174.907 175.800 -0.146 0.000 1.192 169 F CA -2.347 55.531 58.000 -0.202 0.000 1.173 169 F CB 0.683 39.532 39.000 -0.251 0.000 1.402 169 F HN 0.410 nan 8.300 nan 0.000 0.595 170 P HA -0.147 nan 4.420 nan 0.000 0.221 170 P C 0.270 177.571 177.300 0.002 0.000 1.150 170 P CA 1.305 64.403 63.100 -0.004 0.000 0.800 170 P CB 0.200 31.887 31.700 -0.021 0.000 0.787 171 N N -0.431 118.270 118.700 0.003 0.000 2.449 171 N HA 0.145 4.928 4.740 0.072 0.000 0.191 171 N C 0.191 175.664 175.510 -0.061 0.000 1.161 171 N CA -0.066 52.978 53.050 -0.011 0.000 0.863 171 N CB -0.101 38.393 38.487 0.013 0.000 0.980 171 N HN 0.229 nan 8.380 nan 0.000 0.458 172 I N 0.231 120.753 120.570 -0.079 0.000 2.439 172 I HA 0.255 4.469 4.170 0.072 0.000 0.283 172 I C 0.637 176.718 176.117 -0.061 0.000 1.023 172 I CA -0.463 60.755 61.300 -0.137 0.000 1.100 172 I CB 1.803 39.609 38.000 -0.324 0.000 1.238 172 I HN -0.044 nan 8.210 nan 0.000 0.445 173 A N 4.013 126.816 122.820 -0.029 0.000 1.843 173 A HA -0.005 4.358 4.320 0.072 0.000 0.213 173 A C 1.254 178.833 177.584 -0.008 0.000 1.202 173 A CA 0.930 52.962 52.037 -0.009 0.000 0.607 173 A CB -0.021 18.981 19.000 0.003 0.000 0.847 173 A HN 0.554 nan 8.150 nan 0.000 0.445 174 S N -1.069 114.631 115.700 0.001 0.000 2.422 174 S HA 0.557 5.071 4.470 0.072 0.000 0.308 174 S C 0.808 175.415 174.600 0.011 0.000 1.097 174 S CA -0.046 58.159 58.200 0.008 0.000 1.099 174 S CB 1.293 64.504 63.200 0.020 0.000 0.976 174 S HN 0.711 nan 8.310 nan 0.000 0.471 175 A N 4.635 127.448 122.820 -0.011 0.000 1.897 175 A HA 0.046 4.409 4.320 0.072 0.000 0.215 175 A C 2.098 179.695 177.584 0.023 0.000 1.181 175 A CA 1.927 53.950 52.037 -0.024 0.000 0.620 175 A CB -1.455 17.511 19.000 -0.057 0.000 0.821 175 A HN 0.812 nan 8.150 nan 0.000 0.443 176 T N 0.776 115.338 114.554 0.013 0.000 2.570 176 T HA -0.230 4.163 4.350 0.072 0.000 0.266 176 T C 1.893 176.602 174.700 0.015 0.000 1.071 176 T CA 1.947 64.055 62.100 0.012 0.000 1.172 176 T CB -0.340 68.534 68.868 0.009 0.000 0.864 176 T HN 0.557 nan 8.240 nan 0.000 0.421 177 K N 0.096 120.510 120.400 0.024 0.000 2.097 177 K HA -0.030 4.333 4.320 0.072 0.000 0.206 177 K C 2.084 178.684 176.600 -0.000 0.000 1.049 177 K CA 1.187 57.483 56.287 0.015 0.000 0.933 177 K CB -0.370 32.145 32.500 0.024 0.000 0.717 177 K HN 0.275 nan 8.250 nan 0.000 0.442 178 F N 2.564 122.454 119.950 -0.101 0.000 2.146 178 F HA -0.150 4.420 4.527 0.071 0.000 0.298 178 F C 1.720 177.442 175.800 -0.130 0.000 1.096 178 F CA 1.510 59.414 58.000 -0.159 0.000 1.275 178 F CB 0.062 38.926 39.000 -0.226 0.000 1.008 178 F HN -0.169 nan 8.300 nan 0.000 0.480 179 K N -0.234 120.137 120.400 -0.049 0.000 2.280 179 K HA -0.230 4.133 4.320 0.072 0.000 0.202 179 K C 2.060 178.607 176.600 -0.087 0.000 1.047 179 K CA 1.466 57.705 56.287 -0.079 0.000 0.942 179 K CB -0.300 32.192 32.500 -0.013 0.000 0.739 179 K HN 0.455 nan 8.250 nan 0.000 0.457 180 Q N 0.681 120.424 119.800 -0.095 0.000 2.163 180 Q HA -0.071 4.312 4.340 0.072 0.000 0.198 180 Q C 2.069 178.006 176.000 -0.106 0.000 0.954 180 Q CA 0.583 56.346 55.803 -0.066 0.000 0.851 180 Q CB 0.120 28.833 28.738 -0.041 0.000 0.928 180 Q HN 0.239 nan 8.270 nan 0.000 0.459 181 L N -0.151 120.944 121.223 -0.213 0.000 2.093 181 L HA -0.117 4.266 4.340 0.072 0.000 0.208 181 L C 1.926 178.652 176.870 -0.239 0.000 1.085 181 L CA 1.705 56.405 54.840 -0.233 0.000 0.755 181 L CB -0.742 41.116 42.059 -0.335 0.000 0.904 181 L HN 0.263 nan 8.230 nan 0.000 0.435 182 Y N 0.419 120.400 120.300 -0.532 0.000 2.163 182 Y HA -0.184 4.407 4.550 0.069 0.000 0.288 182 Y C 2.721 178.551 175.900 -0.116 0.000 1.136 182 Y CA 1.849 59.733 58.100 -0.359 0.000 1.147 182 Y CB -0.065 38.117 38.460 -0.463 0.000 0.987 182 Y HN 0.129 nan 8.280 nan 0.000 0.509 183 R N -0.956 119.614 120.500 0.116 0.000 2.096 183 R HA -0.178 4.206 4.340 0.072 0.000 0.235 183 R C 2.667 178.969 176.300 0.005 0.000 1.127 183 R CA 1.371 57.527 56.100 0.092 0.000 0.968 183 R CB -0.635 29.710 30.300 0.075 0.000 0.861 183 R HN 0.272 nan 8.270 nan 0.000 0.440 184 S N 0.547 116.231 115.700 -0.027 0.000 2.359 184 S HA -0.141 4.372 4.470 0.072 0.000 0.224 184 S C 1.996 176.562 174.600 -0.056 0.000 1.035 184 S CA 1.045 59.222 58.200 -0.037 0.000 1.018 184 S CB -0.002 63.175 63.200 -0.039 0.000 0.876 184 S HN 0.180 nan 8.310 nan 0.000 0.448 185 R N 0.568 121.016 120.500 -0.087 0.000 2.096 185 R HA 0.040 4.423 4.340 0.072 0.000 0.235 185 R C 2.389 178.598 176.300 -0.152 0.000 1.127 185 R CA 1.446 57.472 56.100 -0.123 0.000 0.968 185 R CB -1.003 29.205 30.300 -0.153 0.000 0.861 185 R HN 0.548 nan 8.270 nan 0.000 0.440 186 M N 0.713 120.221 119.600 -0.154 0.000 2.064 186 M HA -0.128 4.396 4.480 0.072 0.000 0.260 186 M C 1.563 177.821 176.300 -0.070 0.000 1.073 186 M CA 1.425 56.657 55.300 -0.113 0.000 1.124 186 M CB -0.448 32.130 32.600 -0.036 0.000 1.326 186 M HN 0.021 nan 8.290 nan 0.000 0.410 187 N N 0.629 119.300 118.700 -0.048 0.000 2.503 187 N HA -0.125 4.658 4.740 0.072 0.000 0.189 187 N C 1.563 177.050 175.510 -0.039 0.000 1.048 187 N CA 1.725 54.753 53.050 -0.037 0.000 0.905 187 N CB -0.459 38.012 38.487 -0.026 0.000 0.951 187 N HN 0.445 nan 8.380 nan 0.000 0.446 188 S N -0.707 114.962 115.700 -0.052 0.000 2.556 188 S HA 0.164 4.677 4.470 0.072 0.000 0.216 188 S C 0.662 175.232 174.600 -0.050 0.000 0.970 188 S CA -0.422 57.750 58.200 -0.048 0.000 0.912 188 S CB 0.005 63.174 63.200 -0.052 0.000 0.790 188 S HN 0.093 nan 8.310 nan 0.000 0.504 189 L N 2.682 123.871 121.223 -0.057 0.000 2.410 189 L HA 0.362 4.746 4.340 0.072 0.000 0.273 189 L C 0.373 177.225 176.870 -0.029 0.000 1.144 189 L CA -0.334 54.476 54.840 -0.050 0.000 0.863 189 L CB 0.579 42.603 42.059 -0.058 0.000 1.140 189 L HN 0.181 nan 8.230 nan 0.000 0.463 190 E N 5.965 126.152 120.200 -0.021 0.000 2.257 190 E HA 0.367 4.760 4.350 0.072 0.000 0.278 190 E C -0.743 175.855 176.600 -0.004 0.000 1.049 190 E CA 0.059 56.452 56.400 -0.012 0.000 0.876 190 E CB 0.547 30.242 29.700 -0.009 0.000 1.035 190 E HN 0.407 nan 8.360 nan 0.000 0.419 191 M N 1.859 121.457 119.600 -0.003 0.000 2.365 191 M HA 0.340 4.863 4.480 0.072 0.000 0.288 191 M C -0.540 175.760 176.300 0.001 0.000 1.152 191 M CA -0.970 54.331 55.300 0.003 0.000 0.948 191 M CB 1.522 34.125 32.600 0.005 0.000 1.729 191 M HN 0.347 nan 8.290 nan 0.000 0.487 192 T N -0.293 114.263 114.554 0.004 0.000 2.926 192 T HA 0.336 4.729 4.350 0.072 0.000 0.307 192 T C -1.998 172.704 174.700 0.002 0.000 1.059 192 T CA -0.653 61.449 62.100 0.003 0.000 1.122 192 T CB 0.354 69.225 68.868 0.005 0.000 0.972 192 T HN 0.617 nan 8.240 nan 0.000 0.545 193 P HA -0.189 nan 4.420 nan 0.000 0.218 193 P C 1.593 178.893 177.300 0.000 0.000 1.152 193 P CA 1.920 65.019 63.100 -0.001 0.000 0.857 193 P CB -0.243 31.456 31.700 -0.002 0.000 0.787 194 A N -0.825 121.997 122.820 0.003 0.000 1.845 194 A HA -0.175 4.188 4.320 0.072 0.000 0.215 194 A C 2.355 179.944 177.584 0.008 0.000 1.195 194 A CA 2.059 54.100 52.037 0.005 0.000 0.616 194 A CB -1.664 17.340 19.000 0.007 0.000 0.832 194 A HN 0.019 nan 8.150 nan 0.000 0.443 195 V N 0.472 120.392 119.914 0.011 0.000 2.324 195 V HA -0.340 3.823 4.120 0.072 0.000 0.250 195 V C 2.704 178.807 176.094 0.014 0.000 1.060 195 V CA 2.627 64.937 62.300 0.017 0.000 1.042 195 V CB -0.955 30.880 31.823 0.020 0.000 0.650 195 V HN 0.731 nan 8.190 nan 0.000 0.450 196 R N -0.256 120.248 120.500 0.006 0.000 2.083 196 R HA -0.215 4.168 4.340 0.072 0.000 0.237 196 R C 2.381 178.679 176.300 -0.003 0.000 1.137 196 R CA 1.811 57.910 56.100 -0.002 0.000 0.951 196 R CB -0.343 29.952 30.300 -0.008 0.000 0.851 196 R HN 0.415 nan 8.270 nan 0.000 0.434 197 Q N 0.212 120.011 119.800 -0.002 0.000 2.226 197 Q HA -0.176 4.208 4.340 0.072 0.000 0.204 197 Q C 2.026 178.028 176.000 0.003 0.000 0.975 197 Q CA 1.471 57.273 55.803 -0.002 0.000 0.866 197 Q CB -0.218 28.520 28.738 -0.001 0.000 0.915 197 Q HN 0.423 nan 8.270 nan 0.000 0.440 198 R N -0.187 120.319 120.500 0.010 0.000 2.055 198 R HA -0.051 4.333 4.340 0.072 0.000 0.226 198 R C 2.223 178.539 176.300 0.026 0.000 1.135 198 R CA 0.930 57.042 56.100 0.019 0.000 0.959 198 R CB -0.060 30.255 30.300 0.025 0.000 0.854 198 R HN 0.035 nan 8.270 nan 0.000 0.431 199 V N 1.656 121.586 119.914 0.027 0.000 2.324 199 V HA -0.299 3.864 4.120 0.072 0.000 0.250 199 V C 2.342 178.444 176.094 0.013 0.000 1.060 199 V CA 2.011 64.331 62.300 0.033 0.000 1.042 199 V CB -0.353 31.486 31.823 0.025 0.000 0.650 199 V HN 0.363 nan 8.190 nan 0.000 0.450 200 I N -0.326 120.242 120.570 -0.005 0.000 2.286 200 I HA -0.230 3.983 4.170 0.072 0.000 0.248 200 I C 2.556 178.676 176.117 0.005 0.000 1.115 200 I CA 1.639 62.930 61.300 -0.015 0.000 1.392 200 I CB -0.330 37.657 38.000 -0.023 0.000 1.065 200 I HN 0.331 nan 8.210 nan 0.000 0.418 201 E N 1.112 121.317 120.200 0.008 0.000 2.106 201 E HA -0.264 4.130 4.350 0.072 0.000 0.192 201 E C 1.919 178.531 176.600 0.020 0.000 0.984 201 E CA 1.174 57.581 56.400 0.012 0.000 0.806 201 E CB 0.018 29.725 29.700 0.012 0.000 0.750 201 E HN 0.301 nan 8.360 nan 0.000 0.458 202 E N -0.471 119.744 120.200 0.025 0.000 2.274 202 E HA 0.019 4.413 4.350 0.072 0.000 0.194 202 E C 1.647 178.216 176.600 -0.051 0.000 0.996 202 E CA 1.010 57.421 56.400 0.018 0.000 0.840 202 E CB -0.265 29.475 29.700 0.067 0.000 0.772 202 E HN 0.291 nan 8.360 nan 0.000 0.491 203 A N 0.601 123.429 122.820 0.013 0.000 1.969 203 A HA -0.138 4.225 4.320 0.072 0.000 0.218 203 A C 1.966 179.690 177.584 0.234 0.000 1.169 203 A CA 1.403 53.505 52.037 0.108 0.000 0.635 203 A CB -0.262 18.853 19.000 0.192 0.000 0.810 203 A HN 0.159 nan 8.150 nan 0.000 0.445 204 K N -0.779 119.698 120.400 0.129 0.000 2.025 204 K HA -0.081 4.282 4.320 0.072 0.000 0.207 204 K C 2.097 178.755 176.600 0.096 0.000 1.049 204 K CA 1.716 58.071 56.287 0.114 0.000 0.933 204 K CB -0.457 32.058 32.500 0.025 0.000 0.714 204 K HN 0.427 nan 8.250 nan 0.000 0.438 205 T N 1.381 115.947 114.554 0.020 0.000 2.685 205 T HA -0.248 4.146 4.350 0.072 0.000 0.268 205 T C 1.957 176.597 174.700 -0.100 0.000 1.034 205 T CA 1.584 63.668 62.100 -0.027 0.000 1.149 205 T CB -0.401 68.465 68.868 -0.004 0.000 0.860 205 T HN 0.367 nan 8.240 nan 0.000 0.449 206 A N 1.136 123.853 122.820 -0.172 0.000 1.859 206 A HA -0.089 4.275 4.320 0.072 0.000 0.217 206 A C 2.004 179.410 177.584 -0.297 0.000 1.198 206 A CA 1.746 53.582 52.037 -0.335 0.000 0.629 206 A CB -1.220 17.515 19.000 -0.441 0.000 0.830 206 A HN 0.465 nan 8.150 nan 0.000 0.446 207 F N 0.082 119.932 119.950 -0.167 0.000 2.120 207 F HA -0.185 4.389 4.527 0.078 0.000 0.300 207 F C 2.171 177.857 175.800 -0.189 0.000 1.095 207 F CA 1.631 59.547 58.000 -0.139 0.000 1.249 207 F CB -0.558 38.405 39.000 -0.062 0.000 0.995 207 F HN 0.103 nan 8.300 nan 0.000 0.480 208 L N -0.671 120.557 121.223 0.008 0.000 2.131 208 L HA -0.229 4.155 4.340 0.072 0.000 0.210 208 L C 2.323 179.082 176.870 -0.184 0.000 1.092 208 L CA 0.951 55.749 54.840 -0.070 0.000 0.759 208 L CB -0.706 41.322 42.059 -0.051 0.000 0.903 208 L HN 0.209 nan 8.230 nan 0.000 0.435 209 L N -0.565 120.470 121.223 -0.312 0.000 2.156 209 L HA -0.149 4.235 4.340 0.072 0.000 0.208 209 L C 2.364 178.989 176.870 -0.408 0.000 1.095 209 L CA 0.843 55.407 54.840 -0.460 0.000 0.770 209 L CB -0.458 41.031 42.059 -0.951 0.000 0.914 209 L HN 0.392 nan 8.230 nan 0.000 0.439 210 N N 0.326 118.775 118.700 -0.418 0.000 2.148 210 N HA -0.072 4.711 4.740 0.072 0.000 0.186 210 N C 1.965 176.947 175.510 -0.880 0.000 1.031 210 N CA 1.198 53.942 53.050 -0.511 0.000 0.848 210 N CB 0.024 38.248 38.487 -0.437 0.000 1.005 210 N HN 0.252 nan 8.380 nan 0.000 0.427 211 I N 1.729 121.979 120.570 -0.534 0.000 2.163 211 I HA -0.288 3.926 4.170 0.072 0.000 0.243 211 I C 2.700 178.680 176.117 -0.229 0.000 1.085 211 I CA 1.178 62.289 61.300 -0.316 0.000 1.347 211 I CB -0.319 37.649 38.000 -0.053 0.000 1.044 211 I HN 0.232 nan 8.210 nan 0.000 0.408 212 Q N 1.026 120.704 119.800 -0.203 0.000 2.224 212 Q HA -0.222 4.161 4.340 0.072 0.000 0.203 212 Q C 2.221 178.135 176.000 -0.143 0.000 0.970 212 Q CA 1.471 57.196 55.803 -0.131 0.000 0.865 212 Q CB -0.085 28.581 28.738 -0.120 0.000 0.922 212 Q HN 0.460 nan 8.270 nan 0.000 0.445 213 L N 0.424 121.501 121.223 -0.242 0.000 2.005 213 L HA -0.101 4.283 4.340 0.072 0.000 0.207 213 L C 1.986 178.793 176.870 -0.105 0.000 1.072 213 L CA 1.658 56.386 54.840 -0.187 0.000 0.744 213 L CB -0.975 40.961 42.059 -0.206 0.000 0.895 213 L HN 0.080 nan 8.230 nan 0.000 0.433 214 F N 0.828 120.744 119.950 -0.058 0.000 2.065 214 F HA -0.236 4.335 4.527 0.073 0.000 0.298 214 F C 2.538 178.274 175.800 -0.107 0.000 1.112 214 F CA 1.665 59.615 58.000 -0.083 0.000 1.212 214 F CB -1.494 37.567 39.000 0.102 0.000 0.975 214 F HN 0.223 nan 8.300 nan 0.000 0.476 215 E N -0.223 120.072 120.200 0.159 0.000 2.114 215 E HA -0.269 4.124 4.350 0.072 0.000 0.199 215 E C 2.204 178.802 176.600 -0.004 0.000 1.008 215 E CA 1.520 57.965 56.400 0.075 0.000 0.810 215 E CB -0.378 29.351 29.700 0.048 0.000 0.739 215 E HN 0.481 nan 8.360 nan 0.000 0.456 216 E N 0.575 120.752 120.200 -0.039 0.000 2.208 216 E HA -0.148 4.245 4.350 0.072 0.000 0.193 216 E C 2.040 178.578 176.600 -0.104 0.000 0.988 216 E CA 0.480 56.841 56.400 -0.064 0.000 0.828 216 E CB 0.137 29.796 29.700 -0.069 0.000 0.763 216 E HN 0.279 nan 8.360 nan 0.000 0.478 217 L N 0.427 121.544 121.223 -0.177 0.000 2.179 217 L HA -0.126 4.258 4.340 0.072 0.000 0.208 217 L C 2.664 179.367 176.870 -0.279 0.000 1.096 217 L CA 0.650 55.303 54.840 -0.310 0.000 0.779 217 L CB -0.467 41.206 42.059 -0.643 0.000 0.922 217 L HN 0.158 nan 8.230 nan 0.000 0.443 218 Q N 1.655 121.345 119.800 -0.182 0.000 1.967 218 Q HA -0.250 4.133 4.340 0.072 0.000 0.202 218 Q C 1.944 177.914 176.000 -0.051 0.000 0.985 218 Q CA 2.387 58.181 55.803 -0.014 0.000 0.839 218 Q CB -0.243 28.547 28.738 0.087 0.000 0.906 218 Q HN 0.627 nan 8.270 nan 0.000 0.423 219 E N -0.430 119.722 120.200 -0.079 0.000 2.219 219 E HA -0.218 4.176 4.350 0.072 0.000 0.198 219 E C 1.731 178.156 176.600 -0.292 0.000 0.998 219 E CA 1.309 57.616 56.400 -0.155 0.000 0.818 219 E CB -0.408 29.227 29.700 -0.108 0.000 0.741 219 E HN 0.270 nan 8.360 nan 0.000 0.477 220 L N 0.715 121.839 121.223 -0.164 0.000 2.093 220 L HA -0.070 4.313 4.340 0.072 0.000 0.208 220 L C 2.305 179.144 176.870 -0.053 0.000 1.085 220 L CA 1.377 56.166 54.840 -0.085 0.000 0.755 220 L CB -0.565 41.477 42.059 -0.028 0.000 0.904 220 L HN 0.238 nan 8.230 nan 0.000 0.435 221 L N -1.072 120.121 121.223 -0.050 0.000 1.988 221 L HA -0.111 4.272 4.340 0.072 0.000 0.207 221 L C 1.173 178.039 176.870 -0.007 0.000 1.071 221 L CA 1.205 56.057 54.840 0.020 0.000 0.744 221 L CB -1.140 40.966 42.059 0.079 0.000 0.893 221 L HN 0.314 nan 8.230 nan 0.000 0.433 222 T N -1.211 113.296 114.554 -0.077 0.000 3.416 222 T HA 0.126 4.519 4.350 0.072 0.000 0.247 222 T C -0.143 174.465 174.700 -0.152 0.000 0.973 222 T CA -0.155 61.898 62.100 -0.077 0.000 1.166 222 T CB -0.543 68.282 68.868 -0.071 0.000 1.040 222 T HN 0.134 nan 8.240 nan 0.000 0.746 223 H N 0.000 119.088 119.070 0.031 0.000 2.539 223 H HA 0.000 4.599 4.556 0.071 0.000 0.296 223 H CA 0.000 56.063 56.048 0.025 0.000 1.023 223 H CB 0.000 29.776 29.762 0.023 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496