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 1jf0_1_A DATA FIRST_RESID 4 DATA SEQUENCE KYAVKLQTDF DNPKWIKRHK FMFDYLDING NGQITLDEIV SKASDDICKN DATA SEQUENCE LGATPAQTQR HQDCVEAFFR GCGLEYGKET KFPEFLEGWK NLANADLAKW DATA SEQUENCE ARNEPTLIRE WGDAVFDIFD KDGSGTITLD EWKAYGRISG ISPSEEDCEK DATA SEQUENCE TFQHCDLDNS GELDVDEMTR QHLGFWYTLD PEADGLYGNG VP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.590 176.600 -0.017 0.000 0.988 4 K CA 0.000 56.267 56.287 -0.032 0.000 0.838 4 K CB 0.000 32.482 32.500 -0.029 0.000 1.064 5 Y N 0.039 120.331 120.300 -0.013 0.000 2.598 5 Y HA 0.880 5.432 4.550 0.002 0.000 0.340 5 Y C -0.169 175.745 175.900 0.023 0.000 1.038 5 Y CA -1.076 57.025 58.100 0.002 0.000 1.100 5 Y CB 1.244 39.702 38.460 -0.004 0.000 1.281 5 Y HN 0.803 nan 8.280 nan 0.000 0.488 6 A N 0.627 123.470 122.820 0.038 0.000 2.313 6 A HA 0.576 4.898 4.320 0.002 0.000 0.261 6 A C 0.198 177.815 177.584 0.055 0.000 1.090 6 A CA 0.094 52.175 52.037 0.072 0.000 0.807 6 A CB 0.566 19.615 19.000 0.082 0.000 1.055 6 A HN 2.051 nan 8.150 nan 0.000 0.492 7 V N 0.493 120.450 119.914 0.071 0.000 2.607 7 V HA 0.581 4.702 4.120 0.002 0.000 0.289 7 V C 0.677 176.757 176.094 -0.022 0.000 1.053 7 V CA 0.208 62.503 62.300 -0.009 0.000 0.996 7 V CB 0.942 32.693 31.823 -0.120 0.000 0.995 7 V HN 1.238 nan 8.190 nan 0.000 0.476 8 K N 5.288 125.666 120.400 -0.036 0.000 2.276 8 K HA 0.482 4.803 4.320 0.002 0.000 0.283 8 K C 0.021 176.581 176.600 -0.067 0.000 1.044 8 K CA -0.225 56.041 56.287 -0.036 0.000 0.944 8 K CB 1.007 33.489 32.500 -0.030 0.000 1.012 8 K HN 0.714 nan 8.250 nan 0.000 0.472 9 L N 1.788 122.976 121.223 -0.059 0.000 2.567 9 L HA 0.148 4.489 4.340 0.002 0.000 0.225 9 L C 1.954 178.771 176.870 -0.088 0.000 1.119 9 L CA 1.237 56.033 54.840 -0.073 0.000 0.871 9 L CB -0.286 41.753 42.059 -0.032 0.000 1.036 9 L HN 0.895 nan 8.230 nan 0.000 0.459 10 Q N 0.340 120.083 119.800 -0.095 0.000 2.274 10 Q HA 0.397 4.738 4.340 0.002 0.000 0.280 10 Q C 0.622 176.491 176.000 -0.217 0.000 1.047 10 Q CA 0.461 56.179 55.803 -0.142 0.000 0.907 10 Q CB -0.967 27.703 28.738 -0.114 0.000 1.171 10 Q HN 0.496 nan 8.270 nan 0.000 0.381 11 T N -1.436 112.901 114.554 -0.363 0.000 2.862 11 T HA 0.589 4.940 4.350 0.002 0.000 0.276 11 T C -0.460 173.858 174.700 -0.637 0.000 0.974 11 T CA -0.006 61.712 62.100 -0.636 0.000 0.966 11 T CB 1.546 69.669 68.868 -1.241 0.000 1.072 11 T HN 0.600 nan 8.240 nan 0.000 0.538 12 D N -0.725 119.206 120.400 -0.782 0.000 3.285 12 D HA 0.226 4.867 4.640 0.002 0.000 0.273 12 D C -0.001 176.060 176.300 -0.399 0.000 1.295 12 D CA -0.619 53.104 54.000 -0.461 0.000 0.762 12 D CB -0.641 40.022 40.800 -0.228 0.000 1.379 12 D HN 0.567 nan 8.370 nan 0.000 0.612 13 F N -0.251 119.417 119.950 -0.470 0.000 2.546 13 F HA -0.019 4.510 4.527 0.002 0.000 0.298 13 F C 1.518 177.352 175.800 0.057 0.000 1.120 13 F CA 0.274 58.003 58.000 -0.452 0.000 1.456 13 F CB 0.371 39.152 39.000 -0.365 0.000 1.088 13 F HN 0.108 nan 8.300 nan 0.000 0.572 14 D N -0.768 119.743 120.400 0.185 0.000 2.355 14 D HA -0.063 4.578 4.640 0.002 0.000 0.206 14 D C 0.657 177.073 176.300 0.193 0.000 1.010 14 D CA 0.265 54.376 54.000 0.184 0.000 0.875 14 D CB -0.350 40.508 40.800 0.097 0.000 0.966 14 D HN 0.002 nan 8.370 nan 0.000 0.512 15 N N 1.976 120.787 118.700 0.185 0.000 2.411 15 N HA -0.041 4.701 4.740 0.002 0.000 0.265 15 N C -1.804 173.847 175.510 0.235 0.000 1.266 15 N CA -0.959 52.197 53.050 0.176 0.000 0.889 15 N CB 1.692 40.271 38.487 0.152 0.000 1.069 15 N HN -0.136 nan 8.380 nan 0.000 0.476 16 P HA -0.161 nan 4.420 nan 0.000 0.218 16 P C 1.116 178.503 177.300 0.145 0.000 1.146 16 P CA 1.320 64.511 63.100 0.151 0.000 0.813 16 P CB 0.275 32.035 31.700 0.101 0.000 0.778 17 K N -1.773 118.709 120.400 0.137 0.000 2.097 17 K HA -0.168 4.153 4.320 0.002 0.000 0.205 17 K C 1.956 178.632 176.600 0.126 0.000 1.050 17 K CA 1.155 57.500 56.287 0.097 0.000 0.938 17 K CB -0.529 32.014 32.500 0.072 0.000 0.718 17 K HN 0.085 nan 8.250 nan 0.000 0.442 18 W N 1.362 122.690 121.300 0.048 0.000 2.418 18 W HA -0.021 4.641 4.660 0.002 0.000 0.292 18 W C 1.408 178.031 176.519 0.173 0.000 1.213 18 W CA 1.086 58.484 57.345 0.089 0.000 1.283 18 W CB -0.012 29.553 29.460 0.175 0.000 1.119 18 W HN -0.036 nan 8.180 nan 0.000 0.542 19 I N 0.714 121.434 120.570 0.249 0.000 2.315 19 I HA -0.278 3.894 4.170 0.002 0.000 0.248 19 I C 2.271 178.463 176.117 0.125 0.000 1.117 19 I CA 1.050 62.450 61.300 0.168 0.000 1.404 19 I CB -0.640 37.539 38.000 0.298 0.000 1.071 19 I HN -0.170 nan 8.210 nan 0.000 0.419 20 K N 0.861 121.306 120.400 0.075 0.000 2.148 20 K HA -0.153 4.169 4.320 0.002 0.000 0.204 20 K C 2.073 178.678 176.600 0.008 0.000 1.050 20 K CA 1.060 57.370 56.287 0.037 0.000 0.942 20 K CB -0.468 32.047 32.500 0.025 0.000 0.724 20 K HN 0.309 nan 8.250 nan 0.000 0.446 21 R N 0.314 120.747 120.500 -0.112 0.000 2.073 21 R HA -0.125 4.217 4.340 0.002 0.000 0.234 21 R C 2.064 178.264 176.300 -0.168 0.000 1.134 21 R CA 1.360 57.338 56.100 -0.203 0.000 0.952 21 R CB -0.117 29.911 30.300 -0.452 0.000 0.850 21 R HN 0.288 nan 8.270 nan 0.000 0.433 22 H N -0.216 118.764 119.070 -0.151 0.000 2.495 22 H HA -0.056 4.502 4.556 0.002 0.000 0.287 22 H C 1.816 177.339 175.328 0.324 0.000 1.033 22 H CA 1.263 57.267 56.048 -0.074 0.000 1.307 22 H CB 0.198 29.665 29.762 -0.493 0.000 1.401 22 H HN 0.096 nan 8.280 nan 0.000 0.555 23 K N 1.116 121.691 120.400 0.291 0.000 2.062 23 K HA -0.116 4.206 4.320 0.002 0.000 0.205 23 K C 2.025 178.684 176.600 0.098 0.000 1.051 23 K CA 0.792 57.042 56.287 -0.061 0.000 0.941 23 K CB -0.803 31.470 32.500 -0.379 0.000 0.719 23 K HN 0.093 nan 8.250 nan 0.000 0.440 24 F N 0.640 120.599 119.950 0.016 0.000 2.126 24 F HA -0.189 4.339 4.527 0.002 0.000 0.299 24 F C 1.758 177.634 175.800 0.127 0.000 1.096 24 F CA 1.672 59.697 58.000 0.041 0.000 1.255 24 F CB -0.108 38.900 39.000 0.014 0.000 0.997 24 F HN -0.007 nan 8.300 nan 0.000 0.479 25 M N -0.838 118.923 119.600 0.269 0.000 2.200 25 M HA -0.139 4.343 4.480 0.002 0.000 0.265 25 M C 2.243 178.694 176.300 0.252 0.000 1.066 25 M CA 1.282 56.755 55.300 0.289 0.000 1.127 25 M CB -1.731 31.054 32.600 0.309 0.000 1.379 25 M HN 0.324 nan 8.290 nan 0.000 0.420 26 F N 2.252 122.272 119.950 0.117 0.000 2.095 26 F HA -0.247 4.281 4.527 0.002 0.000 0.298 26 F C 1.877 177.577 175.800 -0.168 0.000 1.104 26 F CA 1.821 59.761 58.000 -0.101 0.000 1.232 26 F CB -0.270 38.729 39.000 -0.002 0.000 0.987 26 F HN 0.181 nan 8.300 nan 0.000 0.475 27 D N -0.820 119.565 120.400 -0.025 0.000 2.144 27 D HA -0.244 4.397 4.640 0.002 0.000 0.199 27 D C 1.975 178.121 176.300 -0.255 0.000 0.984 27 D CA 1.622 55.525 54.000 -0.162 0.000 0.834 27 D CB -0.862 39.865 40.800 -0.121 0.000 0.955 27 D HN 0.520 nan 8.370 nan 0.000 0.465 28 Y N 1.285 121.356 120.300 -0.383 0.000 2.224 28 Y HA -0.090 4.462 4.550 0.002 0.000 0.289 28 Y C 1.946 177.678 175.900 -0.279 0.000 1.146 28 Y CA 1.132 59.018 58.100 -0.356 0.000 1.182 28 Y CB -0.471 37.757 38.460 -0.387 0.000 0.983 28 Y HN -0.086 nan 8.280 nan 0.000 0.524 29 L N 0.049 120.874 121.223 -0.663 0.000 2.240 29 L HA -0.052 4.290 4.340 0.002 0.000 0.211 29 L C 0.707 177.204 176.870 -0.622 0.000 1.106 29 L CA 0.922 55.309 54.840 -0.755 0.000 0.793 29 L CB -0.339 41.359 42.059 -0.603 0.000 0.927 29 L HN 0.095 nan 8.230 nan 0.000 0.446 30 D N 0.697 120.719 120.400 -0.629 0.000 2.608 30 D HA 0.026 4.667 4.640 0.002 0.000 0.224 30 D C 1.413 177.515 176.300 -0.330 0.000 1.123 30 D CA -0.020 53.668 54.000 -0.520 0.000 1.030 30 D CB 0.279 40.727 40.800 -0.588 0.000 1.093 30 D HN -0.052 nan 8.370 nan 0.000 0.497 31 I N 2.608 122.999 120.570 -0.298 0.000 2.068 31 I HA -0.334 3.837 4.170 0.002 0.000 0.238 31 I C 1.868 177.893 176.117 -0.154 0.000 1.046 31 I CA 1.474 62.647 61.300 -0.212 0.000 1.306 31 I CB -1.345 36.542 38.000 -0.190 0.000 1.023 31 I HN 0.567 nan 8.210 nan 0.000 0.399 32 N N 0.858 119.473 118.700 -0.142 0.000 2.573 32 N HA -0.024 4.717 4.740 0.002 0.000 0.187 32 N C 1.306 176.762 175.510 -0.090 0.000 1.107 32 N CA 0.727 53.716 53.050 -0.102 0.000 0.918 32 N CB -0.269 38.165 38.487 -0.089 0.000 0.966 32 N HN 0.458 nan 8.380 nan 0.000 0.448 33 G N 2.020 110.751 108.800 -0.114 0.000 2.323 33 G HA2 -0.317 3.644 3.960 0.002 0.000 0.292 33 G HA3 -0.317 3.644 3.960 0.002 0.000 0.292 33 G C 0.383 175.253 174.900 -0.050 0.000 1.040 33 G CA 0.429 45.478 45.100 -0.084 0.000 0.942 33 G HN 0.777 nan 8.290 nan 0.000 0.506 34 N N 0.050 118.716 118.700 -0.056 0.000 2.280 34 N HA 0.284 5.025 4.740 0.002 0.000 0.192 34 N C 1.586 177.105 175.510 0.016 0.000 1.109 34 N CA 0.744 53.780 53.050 -0.024 0.000 0.855 34 N CB 0.074 38.539 38.487 -0.036 0.000 0.974 34 N HN 1.573 nan 8.380 nan 0.000 0.482 35 G N 0.766 109.594 108.800 0.048 0.000 2.143 35 G HA2 -0.288 3.673 3.960 0.002 0.000 0.248 35 G HA3 -0.288 3.673 3.960 0.002 0.000 0.248 35 G C -0.377 174.687 174.900 0.272 0.000 0.991 35 G CA 0.637 45.843 45.100 0.177 0.000 0.689 35 G HN 0.804 nan 8.290 nan 0.000 0.522 36 Q N -0.933 118.950 119.800 0.139 0.000 2.472 36 Q HA 0.730 5.072 4.340 0.002 0.000 0.281 36 Q C -0.528 175.429 176.000 -0.073 0.000 0.997 36 Q CA -1.026 54.869 55.803 0.153 0.000 0.828 36 Q CB 1.885 30.681 28.738 0.096 0.000 1.443 36 Q HN 1.024 nan 8.270 nan 0.000 0.390 37 I N -1.509 119.009 120.570 -0.086 0.000 3.042 37 I HA 0.859 5.031 4.170 0.002 0.000 0.310 37 I C -0.712 175.348 176.117 -0.094 0.000 1.117 37 I CA -0.890 60.290 61.300 -0.200 0.000 1.003 37 I CB 2.605 40.365 38.000 -0.400 0.000 1.228 37 I HN 0.854 nan 8.210 nan 0.000 0.443 38 T N 0.365 114.849 114.554 -0.117 0.000 2.906 38 T HA 0.385 4.737 4.350 0.002 0.000 0.295 38 T C 0.390 175.017 174.700 -0.121 0.000 1.075 38 T CA -0.739 61.316 62.100 -0.076 0.000 1.005 38 T CB 2.033 70.876 68.868 -0.041 0.000 1.136 38 T HN 0.688 nan 8.240 nan 0.000 0.498 39 L N 1.288 122.424 121.223 -0.145 0.000 2.127 39 L HA 0.048 4.390 4.340 0.002 0.000 0.211 39 L C 1.659 178.433 176.870 -0.160 0.000 1.089 39 L CA 1.981 56.660 54.840 -0.268 0.000 0.757 39 L CB -1.208 40.511 42.059 -0.568 0.000 0.899 39 L HN 0.850 nan 8.230 nan 0.000 0.434 40 D N -0.779 119.628 120.400 0.011 0.000 2.123 40 D HA -0.203 4.438 4.640 0.002 0.000 0.196 40 D C 1.978 178.284 176.300 0.011 0.000 0.992 40 D CA 1.630 55.707 54.000 0.129 0.000 0.833 40 D CB 0.012 40.886 40.800 0.123 0.000 0.954 40 D HN 0.515 nan 8.370 nan 0.000 0.455 41 E N -0.168 119.992 120.200 -0.068 0.000 2.072 41 E HA -0.108 4.244 4.350 0.002 0.000 0.190 41 E C 1.888 178.396 176.600 -0.154 0.000 0.982 41 E CA 0.426 56.757 56.400 -0.114 0.000 0.803 41 E CB 0.065 29.669 29.700 -0.159 0.000 0.755 41 E HN 0.214 nan 8.360 nan 0.000 0.453 42 I N 0.602 121.040 120.570 -0.221 0.000 2.226 42 I HA -0.227 3.944 4.170 0.002 0.000 0.245 42 I C 2.233 178.249 176.117 -0.167 0.000 1.100 42 I CA 0.985 62.100 61.300 -0.309 0.000 1.374 42 I CB -0.340 37.318 38.000 -0.570 0.000 1.057 42 I HN -0.042 nan 8.210 nan 0.000 0.413 43 V N -0.874 118.990 119.914 -0.083 0.000 2.427 43 V HA -0.239 3.883 4.120 0.002 0.000 0.248 43 V C 2.583 178.704 176.094 0.045 0.000 1.051 43 V CA 1.918 64.232 62.300 0.022 0.000 1.048 43 V CB -0.520 31.389 31.823 0.143 0.000 0.666 43 V HN 0.457 nan 8.190 nan 0.000 0.456 44 S N -0.608 115.103 115.700 0.018 0.000 2.368 44 S HA -0.240 4.231 4.470 0.002 0.000 0.224 44 S C 2.136 176.740 174.600 0.007 0.000 1.029 44 S CA 1.959 60.166 58.200 0.013 0.000 0.988 44 S CB -0.232 62.963 63.200 -0.010 0.000 0.838 44 S HN 0.602 nan 8.310 nan 0.000 0.462 45 K N 0.520 120.908 120.400 -0.021 0.000 2.057 45 K HA -0.062 4.259 4.320 0.002 0.000 0.207 45 K C 2.137 178.778 176.600 0.068 0.000 1.049 45 K CA 1.268 57.546 56.287 -0.015 0.000 0.931 45 K CB -0.471 31.986 32.500 -0.071 0.000 0.714 45 K HN 0.377 nan 8.250 nan 0.000 0.440 46 A N 0.384 123.275 122.820 0.120 0.000 1.855 46 A HA -0.101 4.221 4.320 0.002 0.000 0.215 46 A C 2.150 179.882 177.584 0.248 0.000 1.191 46 A CA 2.033 54.240 52.037 0.284 0.000 0.613 46 A CB -0.499 18.674 19.000 0.288 0.000 0.829 46 A HN 0.368 nan 8.150 nan 0.000 0.442 47 S N -0.187 115.613 115.700 0.167 0.000 2.387 47 S HA -0.036 4.436 4.470 0.002 0.000 0.221 47 S C 1.249 175.888 174.600 0.065 0.000 1.041 47 S CA 0.887 59.162 58.200 0.125 0.000 0.959 47 S CB -0.199 63.067 63.200 0.111 0.000 0.843 47 S HN 0.590 nan 8.310 nan 0.000 0.488 48 D N 0.693 121.120 120.400 0.045 0.000 2.349 48 D HA 0.077 4.719 4.640 0.002 0.000 0.215 48 D C 1.001 177.306 176.300 0.009 0.000 1.016 48 D CA 0.569 54.582 54.000 0.020 0.000 0.870 48 D CB 0.164 40.971 40.800 0.010 0.000 0.917 48 D HN 0.287 nan 8.370 nan 0.000 0.524 49 D N 0.153 120.562 120.400 0.015 0.000 3.206 49 D HA 0.092 4.734 4.640 0.002 0.000 0.267 49 D C 2.139 178.440 176.300 0.002 0.000 1.506 49 D CA -0.168 53.832 54.000 0.000 0.000 1.173 49 D CB 0.086 40.880 40.800 -0.010 0.000 1.141 49 D HN -0.084 nan 8.370 nan 0.000 0.350 50 I N 0.929 121.511 120.570 0.021 0.000 2.076 50 I HA -0.312 3.859 4.170 0.002 0.000 0.237 50 I C 2.635 178.746 176.117 -0.009 0.000 1.059 50 I CA 1.060 62.370 61.300 0.016 0.000 1.317 50 I CB -0.367 37.686 38.000 0.088 0.000 1.037 50 I HN 0.206 nan 8.210 nan 0.000 0.398 51 C N 0.599 119.889 119.300 -0.016 0.000 2.425 51 C HA -0.171 4.290 4.460 0.002 0.000 0.277 51 C C 2.886 177.853 174.990 -0.038 0.000 1.280 51 C CA 0.922 59.904 59.018 -0.059 0.000 1.744 51 C CB -0.965 26.757 27.740 -0.031 0.000 1.989 51 C HN 0.448 nan 8.230 nan 0.000 0.491 52 K N 0.877 121.269 120.400 -0.013 0.000 2.026 52 K HA -0.128 4.194 4.320 0.002 0.000 0.208 52 K C 1.691 178.279 176.600 -0.019 0.000 1.048 52 K CA 1.445 57.724 56.287 -0.013 0.000 0.929 52 K CB -0.212 32.286 32.500 -0.005 0.000 0.713 52 K HN 0.453 nan 8.250 nan 0.000 0.439 53 N N 0.687 119.376 118.700 -0.018 0.000 2.459 53 N HA -0.071 4.671 4.740 0.002 0.000 0.181 53 N C 1.463 176.963 175.510 -0.017 0.000 1.046 53 N CA 0.703 53.743 53.050 -0.016 0.000 0.904 53 N CB 0.165 38.642 38.487 -0.016 0.000 0.964 53 N HN 0.267 nan 8.380 nan 0.000 0.444 54 L N -0.522 120.678 121.223 -0.037 0.000 2.567 54 L HA 0.178 4.519 4.340 0.002 0.000 0.225 54 L C 0.954 177.771 176.870 -0.088 0.000 1.119 54 L CA 0.088 54.889 54.840 -0.064 0.000 0.871 54 L CB -0.062 41.909 42.059 -0.146 0.000 1.036 54 L HN 0.114 nan 8.230 nan 0.000 0.459 55 G N 0.888 109.650 108.800 -0.063 0.000 2.182 55 G HA2 -0.236 3.725 3.960 0.002 0.000 0.248 55 G HA3 -0.236 3.725 3.960 0.002 0.000 0.248 55 G C 0.342 175.202 174.900 -0.068 0.000 1.042 55 G CA 0.049 45.118 45.100 -0.051 0.000 0.775 55 G HN 0.466 nan 8.290 nan 0.000 0.501 56 A N 0.267 123.036 122.820 -0.084 0.000 2.445 56 A HA 0.720 5.041 4.320 0.002 0.000 0.242 56 A C 1.233 178.797 177.584 -0.033 0.000 1.075 56 A CA 1.050 53.039 52.037 -0.079 0.000 0.777 56 A CB 0.211 19.158 19.000 -0.088 0.000 1.013 56 A HN 1.925 nan 8.150 nan 0.000 0.493 57 T N 0.123 114.666 114.554 -0.019 0.000 2.788 57 T HA 0.353 4.704 4.350 0.002 0.000 0.287 57 T C -1.865 172.842 174.700 0.012 0.000 1.007 57 T CA -1.008 61.092 62.100 0.000 0.000 1.005 57 T CB 0.400 69.273 68.868 0.009 0.000 1.012 57 T HN 0.332 nan 8.240 nan 0.000 0.530 58 P HA -0.043 nan 4.420 nan 0.000 0.215 58 P C 1.674 178.996 177.300 0.037 0.000 1.153 58 P CA 1.599 64.714 63.100 0.025 0.000 0.853 58 P CB -0.318 31.395 31.700 0.020 0.000 0.788 59 A N -0.284 122.558 122.820 0.037 0.000 1.877 59 A HA -0.266 4.055 4.320 0.002 0.000 0.216 59 A C 2.225 179.848 177.584 0.065 0.000 1.186 59 A CA 1.683 53.749 52.037 0.048 0.000 0.620 59 A CB -1.364 17.663 19.000 0.043 0.000 0.822 59 A HN 0.199 nan 8.150 nan 0.000 0.443 60 Q N -0.859 118.976 119.800 0.059 0.000 2.084 60 Q HA -0.135 4.206 4.340 0.002 0.000 0.202 60 Q C 2.162 178.226 176.000 0.107 0.000 0.978 60 Q CA 1.905 57.753 55.803 0.076 0.000 0.844 60 Q CB -0.536 28.222 28.738 0.034 0.000 0.898 60 Q HN 0.652 nan 8.270 nan 0.000 0.426 61 T N 0.810 115.411 114.554 0.077 0.000 2.746 61 T HA -0.211 4.141 4.350 0.002 0.000 0.267 61 T C 1.774 176.562 174.700 0.146 0.000 1.039 61 T CA 1.577 63.740 62.100 0.104 0.000 1.142 61 T CB -0.167 68.739 68.868 0.063 0.000 0.866 61 T HN 0.196 nan 8.240 nan 0.000 0.444 62 Q N 1.371 121.236 119.800 0.108 0.000 2.046 62 Q HA -0.004 4.337 4.340 0.002 0.000 0.200 62 Q C 2.301 178.373 176.000 0.120 0.000 0.975 62 Q CA 1.532 57.396 55.803 0.101 0.000 0.836 62 Q CB -0.269 28.512 28.738 0.071 0.000 0.896 62 Q HN 0.463 nan 8.270 nan 0.000 0.428 63 R N -0.945 119.634 120.500 0.132 0.000 2.073 63 R HA -0.215 4.126 4.340 0.002 0.000 0.234 63 R C 2.416 178.826 176.300 0.183 0.000 1.134 63 R CA 1.675 57.860 56.100 0.142 0.000 0.952 63 R CB -0.625 29.762 30.300 0.145 0.000 0.850 63 R HN 0.542 nan 8.270 nan 0.000 0.433 64 H N 0.321 119.471 119.070 0.134 0.000 2.352 64 H HA -0.178 4.380 4.556 0.002 0.000 0.299 64 H C 1.952 177.357 175.328 0.129 0.000 1.097 64 H CA 2.184 58.339 56.048 0.178 0.000 1.311 64 H CB 0.096 29.979 29.762 0.201 0.000 1.377 64 H HN 0.430 nan 8.280 nan 0.000 0.504 65 Q N 0.167 120.060 119.800 0.154 0.000 2.079 65 Q HA -0.135 4.206 4.340 0.002 0.000 0.200 65 Q C 1.680 177.693 176.000 0.021 0.000 0.974 65 Q CA 1.752 57.598 55.803 0.073 0.000 0.840 65 Q CB 0.129 28.938 28.738 0.119 0.000 0.898 65 Q HN 0.439 nan 8.270 nan 0.000 0.430 66 D N -0.180 120.250 120.400 0.051 0.000 2.149 66 D HA -0.155 4.487 4.640 0.002 0.000 0.198 66 D C 1.894 178.198 176.300 0.006 0.000 0.990 66 D CA 1.171 55.198 54.000 0.044 0.000 0.839 66 D CB -0.361 40.477 40.800 0.062 0.000 0.948 66 D HN 0.353 nan 8.370 nan 0.000 0.460 67 C N -0.028 119.260 119.300 -0.021 0.000 2.466 67 C HA -0.005 4.456 4.460 0.002 0.000 0.278 67 C C 2.932 177.782 174.990 -0.235 0.000 1.288 67 C CA -0.061 58.926 59.018 -0.052 0.000 1.722 67 C CB -0.675 27.085 27.740 0.033 0.000 2.017 67 C HN 0.158 nan 8.230 nan 0.000 0.488 68 V N 1.068 120.739 119.914 -0.405 0.000 2.343 68 V HA -0.236 3.886 4.120 0.002 0.000 0.247 68 V C 2.498 178.523 176.094 -0.115 0.000 1.051 68 V CA 2.338 64.339 62.300 -0.498 0.000 1.036 68 V CB -0.746 30.820 31.823 -0.427 0.000 0.654 68 V HN 0.644 nan 8.190 nan 0.000 0.451 69 E N 0.399 120.557 120.200 -0.070 0.000 2.085 69 E HA -0.245 4.106 4.350 0.002 0.000 0.194 69 E C 2.184 178.757 176.600 -0.045 0.000 0.994 69 E CA 1.563 57.940 56.400 -0.038 0.000 0.801 69 E CB -0.248 29.468 29.700 0.027 0.000 0.743 69 E HN 0.559 nan 8.360 nan 0.000 0.453 70 A N 0.322 123.119 122.820 -0.038 0.000 1.930 70 A HA -0.128 4.193 4.320 0.002 0.000 0.217 70 A C 1.985 179.508 177.584 -0.102 0.000 1.175 70 A CA 1.110 53.118 52.037 -0.048 0.000 0.627 70 A CB -0.824 18.172 19.000 -0.008 0.000 0.815 70 A HN 0.491 nan 8.150 nan 0.000 0.443 71 F N -0.440 119.343 119.950 -0.279 0.000 2.051 71 F HA -0.132 4.397 4.527 0.002 0.000 0.296 71 F C 1.824 177.271 175.800 -0.588 0.000 1.122 71 F CA 1.871 59.603 58.000 -0.447 0.000 1.201 71 F CB -0.346 38.246 39.000 -0.680 0.000 0.978 71 F HN 0.216 nan 8.300 nan 0.000 0.472 72 F N 0.108 119.976 119.950 -0.137 0.000 2.604 72 F HA 0.013 4.542 4.527 0.002 0.000 0.298 72 F C 2.306 177.954 175.800 -0.254 0.000 1.131 72 F CA 0.701 58.587 58.000 -0.190 0.000 1.457 72 F CB -0.461 38.498 39.000 -0.069 0.000 1.095 72 F HN -0.148 nan 8.300 nan 0.000 0.574 73 R N -0.202 120.213 120.500 -0.143 0.000 2.153 73 R HA -0.013 4.328 4.340 0.002 0.000 0.218 73 R C 2.565 178.718 176.300 -0.245 0.000 1.072 73 R CA 0.827 56.831 56.100 -0.159 0.000 0.990 73 R CB -0.761 29.461 30.300 -0.129 0.000 0.889 73 R HN 0.362 nan 8.270 nan 0.000 0.452 74 G N 0.902 109.477 108.800 -0.376 0.000 2.422 74 G HA2 -0.258 3.704 3.960 0.002 0.000 0.218 74 G HA3 -0.258 3.704 3.960 0.002 0.000 0.218 74 G C 1.308 175.872 174.900 -0.559 0.000 1.146 74 G CA 1.038 45.852 45.100 -0.477 0.000 0.769 74 G HN 0.524 nan 8.290 nan 0.000 0.547 75 C N -0.856 118.029 119.300 -0.692 0.000 2.525 75 C HA 0.707 5.169 4.460 0.002 0.000 0.313 75 C C 1.937 176.699 174.990 -0.380 0.000 1.311 75 C CA -0.493 58.084 59.018 -0.735 0.000 1.725 75 C CB -0.857 26.068 27.740 -1.359 0.000 1.926 75 C HN 0.981 nan 8.230 nan 0.000 0.595 76 G N 0.895 109.550 108.800 -0.240 0.000 2.254 76 G HA2 -0.186 3.775 3.960 0.002 0.000 0.225 76 G HA3 -0.186 3.775 3.960 0.002 0.000 0.225 76 G C 0.024 174.904 174.900 -0.032 0.000 1.003 76 G CA 0.010 45.043 45.100 -0.111 0.000 0.622 76 G HN 0.558 nan 8.290 nan 0.000 0.507 77 L N 0.356 121.586 121.223 0.012 0.000 2.476 77 L HA 0.651 4.992 4.340 0.002 0.000 0.264 77 L C 0.553 177.379 176.870 -0.074 0.000 1.224 77 L CA 0.359 55.211 54.840 0.020 0.000 0.821 77 L CB 1.041 43.148 42.059 0.079 0.000 1.101 77 L HN 0.390 nan 8.230 nan 0.000 0.488 78 E N -0.246 119.888 120.200 -0.111 0.000 2.388 78 E HA 0.265 4.616 4.350 0.002 0.000 0.281 78 E C -1.590 174.921 176.600 -0.147 0.000 1.046 78 E CA -0.618 55.688 56.400 -0.157 0.000 0.825 78 E CB 0.738 30.406 29.700 -0.054 0.000 1.243 78 E HN 0.224 nan 8.360 nan 0.000 0.438 79 Y N 1.913 122.211 120.300 -0.004 0.000 2.610 79 Y HA 0.297 4.849 4.550 0.002 0.000 0.332 79 Y C 1.851 177.745 175.900 -0.009 0.000 1.201 79 Y CA 1.525 59.619 58.100 -0.010 0.000 1.465 79 Y CB 0.931 39.385 38.460 -0.011 0.000 1.283 79 Y HN 0.794 nan 8.280 nan 0.000 0.563 80 G N 2.234 111.127 108.800 0.155 0.000 2.179 80 G HA2 -0.347 3.615 3.960 0.002 0.000 0.257 80 G HA3 -0.347 3.615 3.960 0.002 0.000 0.257 80 G C -0.162 174.766 174.900 0.047 0.000 1.010 80 G CA 0.516 45.665 45.100 0.080 0.000 0.736 80 G HN 0.619 nan 8.290 nan 0.000 0.513 81 K N 0.429 120.850 120.400 0.035 0.000 2.471 81 K HA 0.502 4.823 4.320 0.002 0.000 0.252 81 K C -0.142 176.469 176.600 0.018 0.000 0.938 81 K CA -0.809 55.491 56.287 0.022 0.000 0.796 81 K CB 1.232 33.742 32.500 0.016 0.000 1.161 81 K HN 0.228 nan 8.250 nan 0.000 0.425 82 E N 2.470 122.684 120.200 0.023 0.000 2.229 82 E HA 0.148 4.500 4.350 0.002 0.000 0.283 82 E C -0.841 175.793 176.600 0.056 0.000 1.030 82 E CA -0.410 56.008 56.400 0.031 0.000 0.836 82 E CB 1.509 31.226 29.700 0.028 0.000 1.068 82 E HN 0.431 nan 8.360 nan 0.000 0.401 83 T N 3.867 118.474 114.554 0.089 0.000 2.791 83 T HA 0.238 4.590 4.350 0.002 0.000 0.288 83 T C -0.094 174.738 174.700 0.220 0.000 0.999 83 T CA -0.795 61.391 62.100 0.143 0.000 0.952 83 T CB 0.953 69.938 68.868 0.195 0.000 0.938 83 T HN 0.213 nan 8.240 nan 0.000 0.444 84 K N 1.355 121.842 120.400 0.145 0.000 2.098 84 K HA 0.385 4.707 4.320 0.002 0.000 0.244 84 K C 0.817 177.352 176.600 -0.109 0.000 1.014 84 K CA -0.830 55.521 56.287 0.107 0.000 0.917 84 K CB 0.714 33.253 32.500 0.064 0.000 1.072 84 K HN 0.383 nan 8.250 nan 0.000 0.477 85 F N 2.917 122.467 119.950 -0.667 0.000 2.091 85 F HA -0.147 4.381 4.527 0.002 0.000 0.299 85 F C -1.084 174.583 175.800 -0.222 0.000 1.103 85 F CA 1.438 58.949 58.000 -0.815 0.000 1.228 85 F CB -0.901 37.616 39.000 -0.805 0.000 0.984 85 F HN 0.484 nan 8.300 nan 0.000 0.477 86 P HA -0.215 nan 4.420 nan 0.000 0.214 86 P C 1.333 178.510 177.300 -0.204 0.000 1.163 86 P CA 2.643 65.612 63.100 -0.219 0.000 0.889 86 P CB -0.149 31.517 31.700 -0.057 0.000 0.790 87 E N -1.670 118.470 120.200 -0.100 0.000 2.077 87 E HA -0.197 4.154 4.350 0.002 0.000 0.193 87 E C 1.930 178.508 176.600 -0.037 0.000 0.989 87 E CA 0.814 57.184 56.400 -0.051 0.000 0.800 87 E CB -0.840 28.866 29.700 0.010 0.000 0.746 87 E HN 0.174 nan 8.360 nan 0.000 0.452 88 F N 1.659 121.499 119.950 -0.184 0.000 2.091 88 F HA -0.222 4.306 4.527 0.002 0.000 0.299 88 F C 2.132 177.856 175.800 -0.128 0.000 1.103 88 F CA 1.200 59.148 58.000 -0.086 0.000 1.228 88 F CB -0.302 38.685 39.000 -0.022 0.000 0.984 88 F HN -0.010 nan 8.300 nan 0.000 0.477 89 L N 0.539 121.533 121.223 -0.381 0.000 2.017 89 L HA -0.176 4.165 4.340 0.002 0.000 0.208 89 L C 2.328 179.051 176.870 -0.246 0.000 1.073 89 L CA 1.830 56.397 54.840 -0.455 0.000 0.745 89 L CB -0.941 40.718 42.059 -0.668 0.000 0.894 89 L HN 0.051 nan 8.230 nan 0.000 0.432 90 E N -0.247 119.822 120.200 -0.217 0.000 2.110 90 E HA -0.149 4.203 4.350 0.002 0.000 0.193 90 E C 2.116 178.587 176.600 -0.215 0.000 0.988 90 E CA 1.141 57.437 56.400 -0.173 0.000 0.804 90 E CB -0.728 28.894 29.700 -0.130 0.000 0.745 90 E HN 0.632 nan 8.360 nan 0.000 0.458 91 G N -0.182 108.470 108.800 -0.246 0.000 2.418 91 G HA2 -0.241 3.720 3.960 0.002 0.000 0.217 91 G HA3 -0.241 3.720 3.960 0.002 0.000 0.217 91 G C 1.330 175.941 174.900 -0.481 0.000 1.158 91 G CA 0.517 45.411 45.100 -0.344 0.000 0.771 91 G HN 0.270 nan 8.290 nan 0.000 0.545 92 W N 1.134 122.125 121.300 -0.516 0.000 2.374 92 W HA 0.102 4.763 4.660 0.002 0.000 0.288 92 W C 2.740 179.031 176.519 -0.379 0.000 1.218 92 W CA 1.126 58.184 57.345 -0.478 0.000 1.245 92 W CB 0.187 29.222 29.460 -0.708 0.000 1.126 92 W HN 0.165 nan 8.180 nan 0.000 0.545 93 K N -0.185 120.028 120.400 -0.312 0.000 2.057 93 K HA -0.135 4.186 4.320 0.002 0.000 0.206 93 K C 1.676 178.014 176.600 -0.435 0.000 1.050 93 K CA 1.353 57.155 56.287 -0.809 0.000 0.935 93 K CB -0.474 31.581 32.500 -0.742 0.000 0.715 93 K HN 0.134 nan 8.250 nan 0.000 0.439 94 N N 1.338 119.850 118.700 -0.313 0.000 2.142 94 N HA -0.149 4.593 4.740 0.002 0.000 0.186 94 N C 1.878 177.217 175.510 -0.285 0.000 1.023 94 N CA 0.870 53.775 53.050 -0.241 0.000 0.852 94 N CB -0.278 38.074 38.487 -0.224 0.000 0.998 94 N HN 0.060 nan 8.380 nan 0.000 0.424 95 L N 1.448 122.426 121.223 -0.407 0.000 2.017 95 L HA -0.013 4.329 4.340 0.002 0.000 0.208 95 L C 2.213 178.766 176.870 -0.528 0.000 1.073 95 L CA 1.555 56.089 54.840 -0.509 0.000 0.745 95 L CB -1.008 40.570 42.059 -0.802 0.000 0.894 95 L HN 0.112 nan 8.230 nan 0.000 0.432 96 A N -0.295 122.235 122.820 -0.484 0.000 1.865 96 A HA -0.301 4.020 4.320 0.002 0.000 0.217 96 A C 2.151 179.553 177.584 -0.303 0.000 1.191 96 A CA 2.345 54.024 52.037 -0.596 0.000 0.623 96 A CB -1.162 17.873 19.000 0.059 0.000 0.826 96 A HN 0.705 nan 8.150 nan 0.000 0.444 97 N N -0.152 118.492 118.700 -0.094 0.000 2.069 97 N HA -0.124 4.618 4.740 0.002 0.000 0.191 97 N C 2.026 177.485 175.510 -0.086 0.000 1.031 97 N CA 1.161 54.190 53.050 -0.034 0.000 0.852 97 N CB -0.272 38.219 38.487 0.007 0.000 1.018 97 N HN 0.513 nan 8.380 nan 0.000 0.423 98 A N 1.065 123.804 122.820 -0.136 0.000 1.877 98 A HA -0.191 4.130 4.320 0.002 0.000 0.216 98 A C 1.792 179.335 177.584 -0.069 0.000 1.186 98 A CA 1.728 53.702 52.037 -0.106 0.000 0.620 98 A CB -0.454 18.461 19.000 -0.143 0.000 0.822 98 A HN 0.156 nan 8.150 nan 0.000 0.443 99 D N -0.320 120.004 120.400 -0.126 0.000 2.144 99 D HA -0.044 4.597 4.640 0.002 0.000 0.200 99 D C 1.895 178.263 176.300 0.113 0.000 0.978 99 D CA 0.730 54.739 54.000 0.015 0.000 0.833 99 D CB -0.175 40.642 40.800 0.029 0.000 0.961 99 D HN 0.428 nan 8.370 nan 0.000 0.470 100 L N 0.027 121.257 121.223 0.012 0.000 2.141 100 L HA -0.069 4.273 4.340 0.002 0.000 0.209 100 L C 2.382 179.333 176.870 0.136 0.000 1.094 100 L CA 0.865 55.755 54.840 0.084 0.000 0.763 100 L CB -0.324 41.737 42.059 0.003 0.000 0.908 100 L HN -0.005 nan 8.230 nan 0.000 0.437 101 A N 0.275 123.141 122.820 0.076 0.000 1.898 101 A HA -0.186 4.135 4.320 0.002 0.000 0.216 101 A C 2.326 179.974 177.584 0.107 0.000 1.181 101 A CA 1.422 53.502 52.037 0.072 0.000 0.620 101 A CB -0.233 18.784 19.000 0.028 0.000 0.819 101 A HN 0.293 nan 8.150 nan 0.000 0.442 102 K N -1.313 119.161 120.400 0.124 0.000 2.057 102 K HA -0.155 4.167 4.320 0.002 0.000 0.206 102 K C 1.973 178.685 176.600 0.187 0.000 1.050 102 K CA 1.272 57.637 56.287 0.130 0.000 0.935 102 K CB -0.276 32.303 32.500 0.132 0.000 0.715 102 K HN 0.766 nan 8.250 nan 0.000 0.439 103 W N 1.703 123.042 121.300 0.064 0.000 2.338 103 W HA -0.168 4.494 4.660 0.002 0.000 0.304 103 W C 1.821 178.369 176.519 0.049 0.000 1.212 103 W CA 1.963 59.352 57.345 0.074 0.000 1.264 103 W CB -0.238 29.286 29.460 0.106 0.000 1.142 103 W HN 0.078 nan 8.180 nan 0.000 0.512 104 A N 0.817 123.833 122.820 0.326 0.000 2.125 104 A HA -0.128 4.193 4.320 0.002 0.000 0.219 104 A C 1.913 179.546 177.584 0.081 0.000 1.156 104 A CA 1.180 53.334 52.037 0.196 0.000 0.671 104 A CB -0.516 18.577 19.000 0.154 0.000 0.794 104 A HN 0.398 nan 8.150 nan 0.000 0.459 105 R N -1.272 119.262 120.500 0.056 0.000 2.472 105 R HA 0.125 4.467 4.340 0.002 0.000 0.279 105 R C -0.337 175.949 176.300 -0.023 0.000 0.953 105 R CA -0.032 56.077 56.100 0.016 0.000 1.088 105 R CB 0.228 30.542 30.300 0.023 0.000 1.197 105 R HN 0.385 nan 8.270 nan 0.000 0.536 106 N N 1.970 120.628 118.700 -0.070 0.000 2.747 106 N HA -0.139 4.602 4.740 0.002 0.000 0.249 106 N C -0.908 174.549 175.510 -0.088 0.000 1.107 106 N CA 1.153 54.120 53.050 -0.139 0.000 0.707 106 N CB -0.656 37.756 38.487 -0.126 0.000 1.054 106 N HN 0.362 nan 8.380 nan 0.000 0.555 107 E N 0.589 120.770 120.200 -0.033 0.000 2.231 107 E HA 0.340 4.692 4.350 0.002 0.000 0.277 107 E C -2.048 174.567 176.600 0.026 0.000 0.999 107 E CA -1.543 54.859 56.400 0.002 0.000 0.827 107 E CB 1.094 30.811 29.700 0.029 0.000 1.101 107 E HN 0.108 nan 8.360 nan 0.000 0.393 108 P HA -0.030 nan 4.420 nan 0.000 0.268 108 P C -0.019 177.369 177.300 0.147 0.000 1.204 108 P CA -0.003 63.144 63.100 0.077 0.000 0.768 108 P CB 0.353 32.093 31.700 0.067 0.000 0.842 109 T N -0.059 114.636 114.554 0.235 0.000 2.874 109 T HA 0.273 4.624 4.350 0.002 0.000 0.281 109 T C 1.598 176.483 174.700 0.309 0.000 0.994 109 T CA -0.828 61.455 62.100 0.304 0.000 1.015 109 T CB 0.544 69.691 68.868 0.465 0.000 1.028 109 T HN 0.208 nan 8.240 nan 0.000 0.523 110 L N 0.671 122.085 121.223 0.319 0.000 2.093 110 L HA 0.027 4.369 4.340 0.002 0.000 0.208 110 L C 2.514 179.739 176.870 0.592 0.000 1.085 110 L CA 0.822 55.884 54.840 0.370 0.000 0.755 110 L CB -0.554 41.653 42.059 0.248 0.000 0.904 110 L HN 0.670 nan 8.230 nan 0.000 0.435 111 I N 0.169 121.151 120.570 0.687 0.000 2.315 111 I HA -0.251 3.920 4.170 0.002 0.000 0.248 111 I C 2.642 179.035 176.117 0.460 0.000 1.117 111 I CA 1.336 63.031 61.300 0.658 0.000 1.404 111 I CB -0.268 38.115 38.000 0.638 0.000 1.071 111 I HN 0.109 nan 8.210 nan 0.000 0.419 112 R N 1.211 121.955 120.500 0.406 0.000 2.075 112 R HA -0.107 4.235 4.340 0.002 0.000 0.232 112 R C 2.012 178.468 176.300 0.259 0.000 1.126 112 R CA 1.948 58.224 56.100 0.293 0.000 0.963 112 R CB -0.733 29.721 30.300 0.256 0.000 0.858 112 R HN 0.508 nan 8.270 nan 0.000 0.435 113 E N -0.981 119.388 120.200 0.283 0.000 2.153 113 E HA -0.205 4.147 4.350 0.002 0.000 0.194 113 E C 1.488 178.294 176.600 0.342 0.000 0.988 113 E CA 0.970 57.524 56.400 0.257 0.000 0.811 113 E CB -0.375 29.456 29.700 0.218 0.000 0.746 113 E HN 0.388 nan 8.360 nan 0.000 0.466 114 W N 1.781 123.172 121.300 0.151 0.000 2.381 114 W HA -0.015 4.647 4.660 0.002 0.000 0.301 114 W C 2.208 178.845 176.519 0.197 0.000 1.205 114 W CA 1.678 59.087 57.345 0.106 0.000 1.285 114 W CB -0.933 28.496 29.460 -0.052 0.000 1.133 114 W HN 0.021 nan 8.180 nan 0.000 0.521 115 G N 0.459 109.461 108.800 0.337 0.000 2.440 115 G HA2 -0.316 3.645 3.960 0.002 0.000 0.218 115 G HA3 -0.316 3.645 3.960 0.002 0.000 0.218 115 G C 1.315 176.422 174.900 0.345 0.000 1.154 115 G CA 1.371 46.638 45.100 0.278 0.000 0.767 115 G HN 0.201 nan 8.290 nan 0.000 0.552 116 D N 1.015 121.557 120.400 0.238 0.000 2.123 116 D HA -0.088 4.554 4.640 0.002 0.000 0.196 116 D C 2.826 179.312 176.300 0.309 0.000 0.992 116 D CA 1.329 55.453 54.000 0.207 0.000 0.833 116 D CB -0.443 40.449 40.800 0.153 0.000 0.954 116 D HN 0.322 nan 8.370 nan 0.000 0.455 117 A N 0.583 123.620 122.820 0.362 0.000 1.902 117 A HA -0.122 4.200 4.320 0.002 0.000 0.217 117 A C 2.570 180.421 177.584 0.446 0.000 1.181 117 A CA 1.180 53.458 52.037 0.401 0.000 0.623 117 A CB -0.676 18.604 19.000 0.467 0.000 0.818 117 A HN 0.148 nan 8.150 nan 0.000 0.443 118 V N -1.312 118.908 119.914 0.510 0.000 2.307 118 V HA -0.221 3.901 4.120 0.002 0.000 0.245 118 V C 2.292 178.593 176.094 0.344 0.000 1.045 118 V CA 1.988 64.510 62.300 0.370 0.000 1.024 118 V CB -0.996 30.962 31.823 0.225 0.000 0.651 118 V HN 0.539 nan 8.190 nan 0.000 0.449 119 F N 0.597 120.685 119.950 0.230 0.000 2.216 119 F HA -0.134 4.394 4.527 0.002 0.000 0.300 119 F C 2.223 178.155 175.800 0.221 0.000 1.085 119 F CA 1.506 59.656 58.000 0.250 0.000 1.326 119 F CB -0.625 38.466 39.000 0.151 0.000 1.027 119 F HN 0.202 nan 8.300 nan 0.000 0.497 120 D N 0.321 120.923 120.400 0.337 0.000 2.123 120 D HA -0.177 4.464 4.640 0.002 0.000 0.196 120 D C 2.415 178.781 176.300 0.110 0.000 0.992 120 D CA 1.210 55.334 54.000 0.207 0.000 0.833 120 D CB -0.427 40.477 40.800 0.174 0.000 0.954 120 D HN 0.238 nan 8.370 nan 0.000 0.455 121 I N -0.435 120.144 120.570 0.015 0.000 2.335 121 I HA -0.253 3.919 4.170 0.002 0.000 0.251 121 I C 1.104 177.037 176.117 -0.307 0.000 1.129 121 I CA 0.931 62.099 61.300 -0.221 0.000 1.402 121 I CB -0.184 37.543 38.000 -0.456 0.000 1.069 121 I HN -0.071 nan 8.210 nan 0.000 0.424 122 F N -0.500 119.480 119.950 0.050 0.000 2.639 122 F HA 0.143 4.671 4.527 0.003 0.000 0.300 122 F C 0.521 176.357 175.800 0.061 0.000 1.109 122 F CA -0.238 57.784 58.000 0.036 0.000 1.335 122 F CB 0.009 39.005 39.000 -0.007 0.000 1.014 122 F HN -0.105 nan 8.300 nan 0.000 0.537 123 D N 0.281 120.802 120.400 0.201 0.000 2.930 123 D HA 0.185 4.826 4.640 0.002 0.000 0.304 123 D C 0.863 177.230 176.300 0.112 0.000 1.298 123 D CA 0.016 54.117 54.000 0.168 0.000 0.949 123 D CB 0.276 41.186 40.800 0.183 0.000 1.013 123 D HN -0.069 nan 8.370 nan 0.000 0.510 124 K N 0.048 120.507 120.400 0.098 0.000 2.426 124 K HA 0.076 4.397 4.320 0.002 0.000 0.193 124 K C 0.923 177.561 176.600 0.063 0.000 1.028 124 K CA 0.506 56.835 56.287 0.069 0.000 1.047 124 K CB 0.439 32.975 32.500 0.059 0.000 0.821 124 K HN 0.239 nan 8.250 nan 0.000 0.513 125 D N -1.863 118.580 120.400 0.072 0.000 2.469 125 D HA 0.148 4.790 4.640 0.002 0.000 0.213 125 D C 1.075 177.410 176.300 0.059 0.000 1.135 125 D CA 0.487 54.523 54.000 0.059 0.000 0.834 125 D CB 0.404 41.238 40.800 0.057 0.000 1.009 125 D HN 0.111 nan 8.370 nan 0.000 0.507 126 G N 0.854 109.696 108.800 0.070 0.000 2.217 126 G HA2 -0.391 3.570 3.960 0.002 0.000 0.246 126 G HA3 -0.391 3.570 3.960 0.002 0.000 0.246 126 G C 1.337 176.280 174.900 0.072 0.000 0.990 126 G CA 0.974 46.113 45.100 0.066 0.000 0.627 126 G HN 0.675 nan 8.290 nan 0.000 0.522 127 S N 0.203 115.951 115.700 0.079 0.000 2.374 127 S HA 0.198 4.669 4.470 0.002 0.000 0.227 127 S C 2.749 177.409 174.600 0.100 0.000 1.037 127 S CA 2.068 60.316 58.200 0.081 0.000 1.024 127 S CB -0.741 62.510 63.200 0.085 0.000 0.861 127 S HN 2.520 nan 8.310 nan 0.000 0.456 128 G N 1.040 109.924 108.800 0.139 0.000 2.148 128 G HA2 -0.250 3.711 3.960 0.002 0.000 0.254 128 G HA3 -0.250 3.711 3.960 0.002 0.000 0.254 128 G C 0.249 175.311 174.900 0.271 0.000 0.981 128 G CA 0.946 46.151 45.100 0.176 0.000 0.670 128 G HN 1.383 nan 8.290 nan 0.000 0.528 129 T N -2.098 112.615 114.554 0.265 0.000 2.910 129 T HA 0.804 5.156 4.350 0.002 0.000 0.287 129 T C -0.151 174.676 174.700 0.212 0.000 1.050 129 T CA -0.973 61.320 62.100 0.322 0.000 1.011 129 T CB 2.701 71.673 68.868 0.174 0.000 1.195 129 T HN 0.508 nan 8.240 nan 0.000 0.540 130 I N 1.809 122.434 120.570 0.090 0.000 2.465 130 I HA 0.390 4.562 4.170 0.002 0.000 0.291 130 I C 0.646 176.793 176.117 0.050 0.000 1.014 130 I CA -0.855 60.358 61.300 -0.146 0.000 1.093 130 I CB 2.419 40.091 38.000 -0.547 0.000 1.267 130 I HN 1.003 nan 8.210 nan 0.000 0.431 131 T N 2.644 117.179 114.554 -0.032 0.000 2.874 131 T HA 0.208 4.559 4.350 0.002 0.000 0.281 131 T C 0.967 175.494 174.700 -0.288 0.000 0.994 131 T CA -0.694 61.382 62.100 -0.040 0.000 1.015 131 T CB 1.411 70.234 68.868 -0.075 0.000 1.028 131 T HN 0.475 nan 8.240 nan 0.000 0.523 132 L N 0.692 121.475 121.223 -0.733 0.000 2.081 132 L HA -0.085 4.257 4.340 0.002 0.000 0.212 132 L C 1.955 178.539 176.870 -0.476 0.000 1.080 132 L CA 1.984 56.098 54.840 -1.210 0.000 0.754 132 L CB -1.115 40.355 42.059 -0.981 0.000 0.893 132 L HN 0.746 nan 8.230 nan 0.000 0.433 133 D N -0.457 119.771 120.400 -0.287 0.000 2.178 133 D HA -0.169 4.473 4.640 0.002 0.000 0.202 133 D C 1.949 178.172 176.300 -0.130 0.000 0.974 133 D CA 1.453 55.357 54.000 -0.160 0.000 0.841 133 D CB 0.099 40.836 40.800 -0.105 0.000 0.953 133 D HN 0.619 nan 8.370 nan 0.000 0.478 134 E N -0.117 119.969 120.200 -0.190 0.000 2.158 134 E HA -0.098 4.253 4.350 0.002 0.000 0.191 134 E C 1.975 178.398 176.600 -0.295 0.000 0.982 134 E CA 0.156 56.360 56.400 -0.327 0.000 0.823 134 E CB -0.057 29.233 29.700 -0.684 0.000 0.766 134 E HN 0.426 nan 8.360 nan 0.000 0.468 135 W N 2.376 123.468 121.300 -0.347 0.000 2.418 135 W HA -0.112 4.549 4.660 0.002 0.000 0.292 135 W C 1.496 178.001 176.519 -0.024 0.000 1.213 135 W CA 0.978 58.237 57.345 -0.143 0.000 1.283 135 W CB 0.146 29.618 29.460 0.021 0.000 1.119 135 W HN -0.053 nan 8.180 nan 0.000 0.542 136 K N 0.290 120.654 120.400 -0.060 0.000 2.097 136 K HA -0.161 4.161 4.320 0.002 0.000 0.206 136 K C 2.280 178.808 176.600 -0.121 0.000 1.049 136 K CA 1.496 57.714 56.287 -0.116 0.000 0.933 136 K CB -0.435 32.021 32.500 -0.074 0.000 0.717 136 K HN 0.078 nan 8.250 nan 0.000 0.442 137 A N 0.849 123.632 122.820 -0.060 0.000 1.858 137 A HA -0.221 4.100 4.320 0.002 0.000 0.216 137 A C 2.082 179.664 177.584 -0.004 0.000 1.190 137 A CA 1.425 53.466 52.037 0.008 0.000 0.617 137 A CB -0.868 18.202 19.000 0.116 0.000 0.827 137 A HN 0.411 nan 8.150 nan 0.000 0.443 138 Y N 0.875 121.113 120.300 -0.104 0.000 2.224 138 Y HA -0.062 4.489 4.550 0.002 0.000 0.289 138 Y C 2.461 178.178 175.900 -0.305 0.000 1.146 138 Y CA 1.387 59.403 58.100 -0.140 0.000 1.182 138 Y CB -0.714 37.625 38.460 -0.201 0.000 0.983 138 Y HN 0.237 nan 8.280 nan 0.000 0.524 139 G N 0.026 108.536 108.800 -0.485 0.000 2.418 139 G HA2 -0.299 3.662 3.960 0.002 0.000 0.217 139 G HA3 -0.299 3.662 3.960 0.002 0.000 0.217 139 G C 1.825 176.557 174.900 -0.280 0.000 1.158 139 G CA 0.909 45.740 45.100 -0.448 0.000 0.771 139 G HN 0.392 nan 8.290 nan 0.000 0.545 140 R N -0.385 119.992 120.500 -0.205 0.000 2.062 140 R HA 0.019 4.360 4.340 0.002 0.000 0.229 140 R C 2.516 178.737 176.300 -0.132 0.000 1.128 140 R CA 1.045 57.068 56.100 -0.128 0.000 0.960 140 R CB -0.294 29.956 30.300 -0.084 0.000 0.855 140 R HN 0.313 nan 8.270 nan 0.000 0.432 141 I N 1.017 121.491 120.570 -0.160 0.000 2.226 141 I HA -0.238 3.933 4.170 0.002 0.000 0.245 141 I C 2.446 178.452 176.117 -0.185 0.000 1.100 141 I CA 1.693 62.907 61.300 -0.142 0.000 1.374 141 I CB -0.409 37.526 38.000 -0.108 0.000 1.057 141 I HN 0.267 nan 8.210 nan 0.000 0.413 142 S N -0.235 115.247 115.700 -0.363 0.000 2.461 142 S HA 0.142 4.614 4.470 0.002 0.000 0.228 142 S C 1.931 176.509 174.600 -0.036 0.000 1.005 142 S CA 0.562 58.585 58.200 -0.295 0.000 0.942 142 S CB -0.349 62.429 63.200 -0.703 0.000 0.776 142 S HN 0.605 nan 8.310 nan 0.000 0.514 143 G N 1.160 109.911 108.800 -0.082 0.000 2.179 143 G HA2 -0.281 3.681 3.960 0.002 0.000 0.260 143 G HA3 -0.281 3.681 3.960 0.002 0.000 0.260 143 G C 0.520 175.379 174.900 -0.069 0.000 0.977 143 G CA 0.353 45.472 45.100 0.031 0.000 0.641 143 G HN 0.603 nan 8.290 nan 0.000 0.533 144 I N 0.115 120.579 120.570 -0.176 0.000 2.761 144 I HA 0.312 4.484 4.170 0.002 0.000 0.261 144 I C 1.293 177.347 176.117 -0.104 0.000 1.198 144 I CA 1.643 62.742 61.300 -0.335 0.000 1.482 144 I CB 0.293 38.206 38.000 -0.145 0.000 1.100 144 I HN 0.245 nan 8.210 nan 0.000 0.445 145 S N 0.581 116.242 115.700 -0.066 0.000 2.605 145 S HA 0.317 4.789 4.470 0.002 0.000 0.142 145 S C -1.712 172.858 174.600 -0.051 0.000 1.452 145 S CA -0.923 57.281 58.200 0.007 0.000 1.240 145 S CB 0.374 63.630 63.200 0.093 0.000 1.538 145 S HN 0.090 nan 8.310 nan 0.000 0.394 146 P HA -0.047 nan 4.420 nan 0.000 0.218 146 P C 0.673 177.960 177.300 -0.022 0.000 1.149 146 P CA 0.490 63.566 63.100 -0.040 0.000 0.817 146 P CB -0.079 31.609 31.700 -0.020 0.000 0.785 147 S N 0.563 116.265 115.700 0.003 0.000 2.509 147 S HA -0.046 4.425 4.470 0.002 0.000 0.287 147 S C 1.378 175.984 174.600 0.010 0.000 1.248 147 S CA -0.262 57.946 58.200 0.013 0.000 1.089 147 S CB -0.288 62.931 63.200 0.031 0.000 0.900 147 S HN 0.149 nan 8.310 nan 0.000 0.496 148 E N 3.033 123.233 120.200 -0.001 0.000 2.204 148 E HA -0.212 4.140 4.350 0.002 0.000 0.195 148 E C 1.594 178.201 176.600 0.011 0.000 0.990 148 E CA 1.396 57.793 56.400 -0.005 0.000 0.821 148 E CB 0.006 29.698 29.700 -0.014 0.000 0.750 148 E HN 0.848 nan 8.360 nan 0.000 0.477 149 E N 1.051 121.262 120.200 0.018 0.000 2.072 149 E HA -0.174 4.177 4.350 0.002 0.000 0.190 149 E C 1.552 178.180 176.600 0.047 0.000 0.982 149 E CA 1.691 58.107 56.400 0.026 0.000 0.803 149 E CB -0.140 29.573 29.700 0.021 0.000 0.755 149 E HN 0.234 nan 8.360 nan 0.000 0.453 150 D N -0.350 120.085 120.400 0.059 0.000 2.144 150 D HA -0.144 4.498 4.640 0.002 0.000 0.199 150 D C 1.940 178.321 176.300 0.135 0.000 0.984 150 D CA 1.184 55.236 54.000 0.085 0.000 0.834 150 D CB -0.410 40.448 40.800 0.096 0.000 0.955 150 D HN 0.297 nan 8.370 nan 0.000 0.465 151 C N 0.928 120.323 119.300 0.158 0.000 2.425 151 C HA -0.079 4.382 4.460 0.002 0.000 0.277 151 C C 2.568 177.715 174.990 0.262 0.000 1.280 151 C CA 0.351 59.553 59.018 0.307 0.000 1.744 151 C CB -0.744 27.127 27.740 0.218 0.000 1.989 151 C HN 0.408 nan 8.230 nan 0.000 0.491 152 E N 0.696 120.968 120.200 0.120 0.000 2.106 152 E HA -0.171 4.180 4.350 0.002 0.000 0.192 152 E C 2.162 178.833 176.600 0.119 0.000 0.984 152 E CA 0.951 57.400 56.400 0.082 0.000 0.806 152 E CB -0.086 29.630 29.700 0.027 0.000 0.750 152 E HN 0.627 nan 8.360 nan 0.000 0.458 153 K N 0.095 120.552 120.400 0.095 0.000 2.147 153 K HA -0.081 4.241 4.320 0.002 0.000 0.205 153 K C 2.216 178.854 176.600 0.064 0.000 1.049 153 K CA 1.338 57.668 56.287 0.071 0.000 0.936 153 K CB -0.101 32.429 32.500 0.051 0.000 0.722 153 K HN 0.026 nan 8.250 nan 0.000 0.446 154 T N 0.926 115.520 114.554 0.066 0.000 2.684 154 T HA -0.122 4.229 4.350 0.002 0.000 0.267 154 T C 1.430 176.067 174.700 -0.105 0.000 1.036 154 T CA 1.300 63.349 62.100 -0.084 0.000 1.148 154 T CB -0.248 68.569 68.868 -0.084 0.000 0.863 154 T HN 0.080 nan 8.240 nan 0.000 0.436 155 F N 1.500 121.353 119.950 -0.161 0.000 2.407 155 F HA 0.055 4.583 4.527 0.002 0.000 0.299 155 F C 2.582 178.323 175.800 -0.100 0.000 1.097 155 F CA 0.528 58.435 58.000 -0.155 0.000 1.422 155 F CB -0.394 38.532 39.000 -0.123 0.000 1.067 155 F HN 0.203 nan 8.300 nan 0.000 0.539 156 Q N -1.269 118.580 119.800 0.083 0.000 2.096 156 Q HA -0.187 4.154 4.340 0.002 0.000 0.197 156 Q C 2.255 178.237 176.000 -0.030 0.000 0.964 156 Q CA 1.100 56.918 55.803 0.025 0.000 0.838 156 Q CB -0.403 28.355 28.738 0.034 0.000 0.906 156 Q HN 0.441 nan 8.270 nan 0.000 0.444 157 H N -0.027 118.977 119.070 -0.110 0.000 2.353 157 H HA -0.049 4.508 4.556 0.002 0.000 0.300 157 H C 0.178 175.391 175.328 -0.193 0.000 1.090 157 H CA 0.733 56.695 56.048 -0.144 0.000 1.327 157 H CB 0.042 29.701 29.762 -0.171 0.000 1.383 157 H HN 0.207 nan 8.280 nan 0.000 0.508 158 C N 2.279 121.498 119.300 -0.135 0.000 2.534 158 C HA 0.153 4.615 4.460 0.002 0.000 0.385 158 C C 0.120 174.967 174.990 -0.238 0.000 1.264 158 C CA -0.902 57.978 59.018 -0.230 0.000 2.342 158 C CB 0.676 28.169 27.740 -0.412 0.000 2.564 158 C HN 0.440 nan 8.230 nan 0.000 0.603 159 D N 2.256 122.529 120.400 -0.211 0.000 2.316 159 D HA 0.393 5.034 4.640 0.002 0.000 0.245 159 D C -0.014 176.185 176.300 -0.169 0.000 1.171 159 D CA 0.300 54.203 54.000 -0.162 0.000 0.856 159 D CB 0.705 41.429 40.800 -0.127 0.000 1.090 159 D HN 0.357 nan 8.370 nan 0.000 0.476 160 L N 1.757 122.897 121.223 -0.138 0.000 2.431 160 L HA 0.272 4.614 4.340 0.002 0.000 0.260 160 L C 1.037 177.867 176.870 -0.068 0.000 1.098 160 L CA -1.077 53.692 54.840 -0.118 0.000 0.800 160 L CB 0.674 42.695 42.059 -0.064 0.000 1.210 160 L HN 0.349 nan 8.230 nan 0.000 0.465 161 D N -0.975 119.399 120.400 -0.043 0.000 2.440 161 D HA -0.014 4.627 4.640 0.002 0.000 0.269 161 D C 0.424 176.718 176.300 -0.010 0.000 1.249 161 D CA -0.482 53.503 54.000 -0.025 0.000 1.055 161 D CB 0.197 40.989 40.800 -0.012 0.000 1.104 161 D HN 0.307 nan 8.370 nan 0.000 0.561 162 N N -1.098 117.599 118.700 -0.006 0.000 2.635 162 N HA -0.126 4.616 4.740 0.002 0.000 0.191 162 N C 0.820 176.334 175.510 0.006 0.000 1.155 162 N CA 0.518 53.567 53.050 -0.002 0.000 0.927 162 N CB 0.030 38.515 38.487 -0.002 0.000 0.976 162 N HN 0.415 nan 8.380 nan 0.000 0.448 163 S N -0.844 114.864 115.700 0.014 0.000 2.578 163 S HA 0.281 4.753 4.470 0.002 0.000 0.231 163 S C 1.059 175.679 174.600 0.033 0.000 0.994 163 S CA 0.394 58.607 58.200 0.022 0.000 0.956 163 S CB -0.039 63.178 63.200 0.028 0.000 0.870 163 S HN 0.416 nan 8.310 nan 0.000 0.494 164 G N 1.264 110.086 108.800 0.036 0.000 2.160 164 G HA2 -0.210 3.751 3.960 0.002 0.000 0.251 164 G HA3 -0.210 3.751 3.960 0.002 0.000 0.251 164 G C -0.346 174.633 174.900 0.133 0.000 1.008 164 G CA 0.404 45.543 45.100 0.066 0.000 0.724 164 G HN 0.607 nan 8.290 nan 0.000 0.514 165 E N -1.034 119.227 120.200 0.102 0.000 2.221 165 E HA 0.638 4.990 4.350 0.002 0.000 0.268 165 E C -0.369 176.259 176.600 0.048 0.000 0.933 165 E CA -1.164 55.329 56.400 0.154 0.000 0.809 165 E CB 2.102 31.868 29.700 0.109 0.000 1.190 165 E HN 0.163 nan 8.360 nan 0.000 0.406 166 L N 2.396 123.623 121.223 0.007 0.000 2.292 166 L HA 0.262 4.603 4.340 0.002 0.000 0.284 166 L C -0.949 175.976 176.870 0.090 0.000 1.065 166 L CA 0.039 54.757 54.840 -0.204 0.000 0.806 166 L CB 0.639 42.306 42.059 -0.655 0.000 1.175 166 L HN 0.503 nan 8.230 nan 0.000 0.431 167 D N 2.382 122.788 120.400 0.009 0.000 2.269 167 D HA 0.211 4.852 4.640 0.002 0.000 0.244 167 D C 0.701 176.797 176.300 -0.340 0.000 0.992 167 D CA -0.729 53.255 54.000 -0.026 0.000 0.894 167 D CB 1.508 42.257 40.800 -0.084 0.000 1.248 167 D HN 0.256 nan 8.370 nan 0.000 0.468 168 V N 1.143 120.477 119.914 -0.966 0.000 2.568 168 V HA -0.264 3.857 4.120 0.002 0.000 0.253 168 V C 0.829 176.691 176.094 -0.388 0.000 1.072 168 V CA 2.192 63.869 62.300 -1.039 0.000 1.084 168 V CB -0.651 30.521 31.823 -1.085 0.000 0.676 168 V HN 0.580 nan 8.190 nan 0.000 0.469 169 D N -0.427 119.819 120.400 -0.256 0.000 2.117 169 D HA -0.178 4.463 4.640 0.002 0.000 0.198 169 D C 2.119 178.377 176.300 -0.070 0.000 0.982 169 D CA 1.426 55.360 54.000 -0.111 0.000 0.828 169 D CB -0.106 40.641 40.800 -0.088 0.000 0.967 169 D HN 0.586 nan 8.370 nan 0.000 0.464 170 E N 0.138 120.263 120.200 -0.126 0.000 2.072 170 E HA -0.142 4.210 4.350 0.002 0.000 0.190 170 E C 1.799 178.288 176.600 -0.185 0.000 0.982 170 E CA 0.757 57.078 56.400 -0.132 0.000 0.803 170 E CB -0.145 29.451 29.700 -0.173 0.000 0.755 170 E HN 0.078 nan 8.360 nan 0.000 0.453 171 M N 0.030 119.482 119.600 -0.246 0.000 2.229 171 M HA -0.056 4.426 4.480 0.002 0.000 0.264 171 M C 1.870 177.998 176.300 -0.286 0.000 1.063 171 M CA 1.675 56.755 55.300 -0.367 0.000 1.114 171 M CB -0.509 31.901 32.600 -0.316 0.000 1.387 171 M HN 0.105 nan 8.290 nan 0.000 0.420 172 T N -0.153 114.354 114.554 -0.078 0.000 2.821 172 T HA -0.086 4.265 4.350 0.002 0.000 0.267 172 T C 1.902 176.665 174.700 0.105 0.000 1.046 172 T CA 1.371 63.536 62.100 0.109 0.000 1.139 172 T CB -0.157 68.839 68.868 0.212 0.000 0.871 172 T HN 0.404 nan 8.240 nan 0.000 0.454 173 R N 0.732 121.277 120.500 0.074 0.000 2.073 173 R HA -0.062 4.280 4.340 0.002 0.000 0.234 173 R C 2.847 179.122 176.300 -0.041 0.000 1.134 173 R CA 1.153 57.278 56.100 0.042 0.000 0.952 173 R CB -0.144 30.193 30.300 0.062 0.000 0.850 173 R HN 0.317 nan 8.270 nan 0.000 0.433 174 Q N -0.291 119.450 119.800 -0.098 0.000 2.050 174 Q HA -0.161 4.181 4.340 0.002 0.000 0.202 174 Q C 1.997 177.953 176.000 -0.073 0.000 0.980 174 Q CA 1.674 57.399 55.803 -0.130 0.000 0.840 174 Q CB -0.362 28.201 28.738 -0.293 0.000 0.898 174 Q HN 0.652 nan 8.270 nan 0.000 0.424 175 H N -0.243 118.769 119.070 -0.097 0.000 2.421 175 H HA -0.102 4.455 4.556 0.002 0.000 0.298 175 H C 2.076 177.368 175.328 -0.061 0.000 1.087 175 H CA 0.453 56.446 56.048 -0.091 0.000 1.330 175 H CB 0.234 30.066 29.762 0.117 0.000 1.388 175 H HN 0.038 nan 8.280 nan 0.000 0.526 176 L N 0.184 121.441 121.223 0.057 0.000 2.012 176 L HA -0.109 4.232 4.340 0.002 0.000 0.210 176 L C 2.623 179.539 176.870 0.077 0.000 1.073 176 L CA 1.942 56.776 54.840 -0.009 0.000 0.748 176 L CB -0.779 41.157 42.059 -0.205 0.000 0.891 176 L HN 0.294 nan 8.230 nan 0.000 0.431 177 G N -2.127 106.698 108.800 0.040 0.000 2.422 177 G HA2 -0.295 3.667 3.960 0.002 0.000 0.218 177 G HA3 -0.295 3.667 3.960 0.002 0.000 0.218 177 G C 1.504 176.477 174.900 0.121 0.000 1.140 177 G CA 0.653 45.798 45.100 0.075 0.000 0.775 177 G HN 0.367 nan 8.290 nan 0.000 0.545 178 F N -0.024 119.863 119.950 -0.105 0.000 2.118 178 F HA 0.148 4.677 4.527 0.002 0.000 0.293 178 F C 2.328 178.073 175.800 -0.093 0.000 1.102 178 F CA 1.108 58.959 58.000 -0.248 0.000 1.247 178 F CB -0.163 38.483 39.000 -0.589 0.000 1.017 178 F HN 0.227 nan 8.300 nan 0.000 0.475 179 W N -1.969 119.488 121.300 0.262 0.000 2.494 179 W HA -0.060 4.602 4.660 0.002 0.000 0.286 179 W C 2.080 179.035 176.519 0.727 0.000 1.218 179 W CA 0.661 58.154 57.345 0.247 0.000 1.313 179 W CB -0.515 29.081 29.460 0.227 0.000 1.105 179 W HN 0.042 nan 8.180 nan 0.000 0.561 180 Y N -0.368 120.395 120.300 0.771 0.000 2.314 180 Y HA -0.079 4.473 4.550 0.002 0.000 0.294 180 Y C 2.672 178.786 175.900 0.357 0.000 1.139 180 Y CA 1.138 59.633 58.100 0.658 0.000 1.162 180 Y CB -0.526 38.197 38.460 0.439 0.000 1.121 180 Y HN -0.193 nan 8.280 nan 0.000 0.529 181 T N -1.820 112.941 114.554 0.346 0.000 3.086 181 T HA 0.090 4.441 4.350 0.002 0.000 0.250 181 T C 0.762 175.484 174.700 0.037 0.000 1.074 181 T CA -0.085 62.063 62.100 0.079 0.000 0.988 181 T CB -0.067 68.817 68.868 0.026 0.000 0.988 181 T HN 0.197 nan 8.240 nan 0.000 0.530 182 L N 2.173 123.490 121.223 0.157 0.000 3.660 182 L HA -0.129 4.212 4.340 0.002 0.000 0.440 182 L C -0.456 176.439 176.870 0.042 0.000 1.262 182 L CA 0.260 55.171 54.840 0.119 0.000 0.837 182 L CB -1.866 40.287 42.059 0.158 0.000 1.689 182 L HN 0.476 nan 8.230 nan 0.000 0.890 183 D N 0.594 121.020 120.400 0.044 0.000 2.348 183 D HA 0.236 4.878 4.640 0.002 0.000 0.253 183 D C -1.203 175.124 176.300 0.046 0.000 1.161 183 D CA -1.758 52.260 54.000 0.031 0.000 0.876 183 D CB 1.360 42.178 40.800 0.031 0.000 1.160 183 D HN 0.154 nan 8.370 nan 0.000 0.459 184 P HA -0.143 nan 4.420 nan 0.000 0.218 184 P C 0.912 178.258 177.300 0.076 0.000 1.148 184 P CA 0.928 64.056 63.100 0.047 0.000 0.822 184 P CB 0.312 32.029 31.700 0.028 0.000 0.784 185 E N -0.241 120.000 120.200 0.068 0.000 2.333 185 E HA -0.117 4.235 4.350 0.002 0.000 0.198 185 E C 1.730 178.453 176.600 0.205 0.000 1.007 185 E CA 1.142 57.592 56.400 0.084 0.000 0.845 185 E CB -0.792 28.929 29.700 0.035 0.000 0.766 185 E HN 0.127 nan 8.360 nan 0.000 0.507 186 A N 0.049 122.982 122.820 0.189 0.000 2.147 186 A HA 0.061 4.383 4.320 0.002 0.000 0.211 186 A C 0.376 178.070 177.584 0.183 0.000 1.160 186 A CA -0.009 52.151 52.037 0.204 0.000 0.781 186 A CB 0.019 19.138 19.000 0.199 0.000 0.842 186 A HN 0.103 nan 8.150 nan 0.000 0.475 187 D N -0.014 120.509 120.400 0.205 0.000 2.525 187 D HA 0.342 4.984 4.640 0.002 0.000 0.235 187 D C 1.318 177.670 176.300 0.088 0.000 1.137 187 D CA 1.925 56.038 54.000 0.188 0.000 0.868 187 D CB 0.472 41.341 40.800 0.114 0.000 1.180 187 D HN 0.509 nan 8.370 nan 0.000 0.465 188 G N 1.517 110.347 108.800 0.050 0.000 2.175 188 G HA2 -0.331 3.631 3.960 0.002 0.000 0.244 188 G HA3 -0.331 3.631 3.960 0.002 0.000 0.244 188 G C 1.045 175.710 174.900 -0.391 0.000 0.982 188 G CA 0.387 45.445 45.100 -0.070 0.000 0.641 188 G HN 0.509 nan 8.290 nan 0.000 0.527 189 L N -0.388 120.360 121.223 -0.792 0.000 2.129 189 L HA 0.108 4.449 4.340 0.002 0.000 0.212 189 L C 1.840 178.246 176.870 -0.773 0.000 1.087 189 L CA 2.195 56.386 54.840 -1.081 0.000 0.757 189 L CB -0.333 40.990 42.059 -1.227 0.000 0.896 189 L HN 0.375 nan 8.230 nan 0.000 0.434 190 Y N -0.240 119.735 120.300 -0.541 0.000 2.708 190 Y HA 0.487 5.038 4.550 0.002 0.000 0.287 190 Y C 1.491 177.340 175.900 -0.085 0.000 1.145 190 Y CA 0.007 57.977 58.100 -0.217 0.000 1.249 190 Y CB -0.213 38.133 38.460 -0.190 0.000 1.152 190 Y HN 0.310 nan 8.280 nan 0.000 0.532 191 G N 1.191 109.985 108.800 -0.010 0.000 2.574 191 G HA2 -0.373 3.588 3.960 0.002 0.000 0.286 191 G HA3 -0.373 3.588 3.960 0.002 0.000 0.286 191 G C 0.797 175.717 174.900 0.033 0.000 1.212 191 G CA 0.451 45.566 45.100 0.026 0.000 0.979 191 G HN 0.394 nan 8.290 nan 0.000 0.557 192 N N 2.177 120.896 118.700 0.032 0.000 2.268 192 N HA 0.164 4.906 4.740 0.002 0.000 0.204 192 N C 1.862 177.367 175.510 -0.008 0.000 1.124 192 N CA 1.137 54.191 53.050 0.007 0.000 0.838 192 N CB 0.468 38.960 38.487 0.009 0.000 0.994 192 N HN 0.746 nan 8.380 nan 0.000 0.489 193 G N 0.076 108.894 108.800 0.031 0.000 2.430 193 G HA2 0.042 4.003 3.960 0.002 0.000 0.216 193 G HA3 0.042 4.003 3.960 0.002 0.000 0.216 193 G C 0.460 175.316 174.900 -0.073 0.000 1.146 193 G CA 0.453 45.577 45.100 0.041 0.000 0.793 193 G HN 0.121 nan 8.290 nan 0.000 0.537 194 V N 2.540 122.392 119.914 -0.104 0.000 2.525 194 V HA 0.352 4.473 4.120 0.002 0.000 0.299 194 V C -1.916 174.073 176.094 -0.176 0.000 1.034 194 V CA -1.568 60.568 62.300 -0.273 0.000 0.863 194 V CB 2.344 34.193 31.823 0.044 0.000 0.999 194 V HN 0.105 nan 8.190 nan 0.000 0.423 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P CA 0.000 62.961 63.100 -0.231 0.000 0.800 195 P CB 0.000 31.525 31.700 -0.292 0.000 0.726