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 3o11_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGPEL MKPGASVKIS cKATGYTFST SWIEWIKQRP GHGLEWIGEV DATA SEQUENCE LPGSGKSNHN ANFKGRATFT ADTASNTAYM QLSSLTSEDS AVYYcAREGS DATA SEQUENCE NNNALAYWGQ GTLVTVSAAS TKGPSVFPLA PSSXXXXXXT AALGcLVKDY DATA SEQUENCE FPEPVTVSWN SGALTSGVHT FPAVLQSSGL YSLSSVVTVP SSSLGTQTYI DATA SEQUENCE cNVNHKPSNT KVDKKVEPKS CHHHHHH 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.015 176.094 -0.132 0.000 1.182 2 V CA 0.000 62.154 62.300 -0.244 0.000 1.235 2 V CB 0.000 31.300 31.823 -0.871 0.000 1.184 3 Q N 3.517 123.299 119.800 -0.031 0.000 2.379 3 Q HA 0.814 5.153 4.340 -0.002 0.000 0.278 3 Q C -1.779 174.252 176.000 0.051 0.000 1.068 3 Q CA -0.836 54.980 55.803 0.021 0.000 0.816 3 Q CB 3.225 31.976 28.738 0.022 0.000 1.387 3 Q HN 0.714 nan 8.270 nan 0.000 0.413 4 L N 1.671 122.928 121.223 0.057 0.000 2.381 4 L HA 0.549 4.887 4.340 -0.002 0.000 0.274 4 L C -0.852 176.043 176.870 0.042 0.000 0.988 4 L CA -0.942 53.928 54.840 0.049 0.000 0.824 4 L CB 1.856 43.931 42.059 0.028 0.000 1.263 4 L HN 0.443 nan 8.230 nan 0.000 0.410 5 Q N 2.833 122.647 119.800 0.023 0.000 2.368 5 Q HA 0.343 4.682 4.340 -0.002 0.000 0.263 5 Q C -1.060 174.954 176.000 0.023 0.000 1.009 5 Q CA -0.220 55.597 55.803 0.022 0.000 0.818 5 Q CB 1.546 30.287 28.738 0.005 0.000 1.239 5 Q HN 0.512 nan 8.270 nan 0.000 0.464 6 Q N 1.134 120.960 119.800 0.044 0.000 2.260 6 Q HA 0.408 4.747 4.340 -0.002 0.000 0.242 6 Q C -0.126 175.898 176.000 0.040 0.000 0.932 6 Q CA -0.509 55.331 55.803 0.061 0.000 0.891 6 Q CB 1.331 30.125 28.738 0.093 0.000 1.222 6 Q HN 0.829 nan 8.270 nan 0.000 0.453 7 S N 0.476 116.202 115.700 0.044 0.000 2.576 7 S HA 0.254 4.723 4.470 -0.002 0.000 0.272 7 S C 0.609 175.219 174.600 0.015 0.000 1.352 7 S CA -0.321 57.893 58.200 0.024 0.000 1.021 7 S CB 0.578 63.795 63.200 0.027 0.000 0.887 7 S HN 0.701 nan 8.310 nan 0.000 0.542 8 G N 1.424 110.222 108.800 -0.003 0.000 2.712 8 G HA2 0.412 4.371 3.960 -0.002 0.000 0.258 8 G HA3 0.412 4.371 3.960 -0.002 0.000 0.258 8 G C -2.330 172.555 174.900 -0.024 0.000 1.241 8 G CA -1.169 43.919 45.100 -0.020 0.000 0.923 8 G HN 0.737 nan 8.290 nan 0.000 0.548 9 P HA 0.243 nan 4.420 nan 0.000 0.272 9 P C -0.728 176.539 177.300 -0.055 0.000 1.240 9 P CA 0.049 63.121 63.100 -0.047 0.000 0.791 9 P CB 1.156 32.811 31.700 -0.075 0.000 0.978 10 E N 0.131 120.303 120.200 -0.047 0.000 2.383 10 E HA 0.488 4.836 4.350 -0.002 0.000 0.275 10 E C -1.131 175.445 176.600 -0.040 0.000 0.918 10 E CA -0.874 55.501 56.400 -0.043 0.000 0.764 10 E CB 2.346 32.024 29.700 -0.036 0.000 1.252 10 E HN 0.306 nan 8.360 nan 0.000 0.449 11 L N 2.037 123.244 121.223 -0.026 0.000 2.356 11 L HA 0.531 4.870 4.340 -0.002 0.000 0.277 11 L C -1.408 175.474 176.870 0.020 0.000 0.996 11 L CA -0.324 54.516 54.840 0.000 0.000 0.822 11 L CB 1.127 43.196 42.059 0.016 0.000 1.256 11 L HN 0.407 nan 8.230 nan 0.000 0.413 12 M N 4.009 123.628 119.600 0.031 0.000 2.393 12 M HA 0.440 4.919 4.480 -0.002 0.000 0.299 12 M C -0.740 175.589 176.300 0.048 0.000 1.103 12 M CA -0.651 54.665 55.300 0.027 0.000 0.910 12 M CB 2.015 34.618 32.600 0.005 0.000 1.659 12 M HN 0.515 nan 8.290 nan 0.000 0.445 13 K N 2.439 122.865 120.400 0.043 0.000 2.298 13 K HA 0.366 4.684 4.320 -0.002 0.000 0.280 13 K C -2.265 174.356 176.600 0.035 0.000 1.032 13 K CA -1.385 54.930 56.287 0.048 0.000 0.958 13 K CB 0.227 32.751 32.500 0.040 0.000 0.978 13 K HN 0.267 nan 8.250 nan 0.000 0.472 14 P HA -0.159 nan 4.420 nan 0.000 0.264 14 P C 0.561 177.872 177.300 0.017 0.000 1.173 14 P CA 1.136 64.255 63.100 0.030 0.000 0.761 14 P CB 0.355 32.074 31.700 0.031 0.000 0.794 15 G N 0.764 109.571 108.800 0.011 0.000 2.184 15 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.264 15 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.264 15 G C 0.503 175.401 174.900 -0.003 0.000 0.975 15 G CA 0.221 45.322 45.100 0.003 0.000 0.642 15 G HN 0.865 nan 8.290 nan 0.000 0.536 16 A N -0.446 122.372 122.820 -0.003 0.000 2.336 16 A HA 0.928 5.246 4.320 -0.002 0.000 0.291 16 A C 0.683 178.253 177.584 -0.023 0.000 1.266 16 A CA 0.722 52.752 52.037 -0.012 0.000 0.891 16 A CB 0.824 19.820 19.000 -0.007 0.000 1.366 16 A HN 1.846 nan 8.150 nan 0.000 0.507 17 S N -1.337 114.342 115.700 -0.036 0.000 2.571 17 S HA 0.549 5.017 4.470 -0.002 0.000 0.284 17 S C -0.944 173.613 174.600 -0.071 0.000 1.128 17 S CA -0.614 57.551 58.200 -0.058 0.000 0.970 17 S CB 1.045 64.206 63.200 -0.066 0.000 1.039 17 S HN 1.119 nan 8.310 nan 0.000 0.485 18 V N 2.438 122.293 119.914 -0.097 0.000 2.481 18 V HA 0.564 4.683 4.120 -0.002 0.000 0.286 18 V C -0.416 175.596 176.094 -0.137 0.000 1.042 18 V CA -0.486 61.748 62.300 -0.110 0.000 0.928 18 V CB 1.469 33.212 31.823 -0.133 0.000 0.986 18 V HN 0.964 nan 8.190 nan 0.000 0.462 19 K N 6.355 126.697 120.400 -0.096 0.000 2.394 19 K HA 0.608 4.927 4.320 -0.002 0.000 0.260 19 K C -1.242 175.352 176.600 -0.010 0.000 0.967 19 K CA -0.451 55.792 56.287 -0.073 0.000 0.855 19 K CB 1.192 33.662 32.500 -0.050 0.000 1.101 19 K HN 0.642 nan 8.250 nan 0.000 0.433 20 I N 2.852 123.386 120.570 -0.059 0.000 2.474 20 I HA 0.245 4.414 4.170 -0.002 0.000 0.294 20 I C -0.004 176.123 176.117 0.018 0.000 1.005 20 I CA -0.727 60.559 61.300 -0.024 0.000 1.113 20 I CB 2.111 40.068 38.000 -0.072 0.000 1.289 20 I HN 0.590 nan 8.210 nan 0.000 0.436 21 S N 3.994 119.712 115.700 0.031 0.000 2.593 21 S HA 0.618 5.087 4.470 -0.002 0.000 0.297 21 S C -0.731 173.919 174.600 0.083 0.000 1.112 21 S CA -0.738 57.388 58.200 -0.124 0.000 1.043 21 S CB 1.965 64.984 63.200 -0.301 0.000 1.054 21 S HN 0.731 nan 8.310 nan 0.000 0.516 22 c N 2.264 120.895 118.600 0.052 0.000 2.432 22 c HA 0.619 5.188 4.570 -0.002 0.000 0.334 22 c C -0.540 173.538 174.090 -0.019 0.000 1.155 22 c CA -0.596 55.763 56.329 0.050 0.000 1.335 22 c CB 0.138 42.644 42.510 -0.007 0.000 1.964 22 c HN 1.085 nan 8.230 nan 0.000 0.444 23 K N 4.476 124.855 120.400 -0.035 0.000 2.268 23 K HA 0.673 4.992 4.320 -0.002 0.000 0.276 23 K C -0.058 176.523 176.600 -0.032 0.000 1.080 23 K CA -0.033 56.211 56.287 -0.070 0.000 0.910 23 K CB 0.844 33.297 32.500 -0.077 0.000 1.163 23 K HN 0.842 nan 8.250 nan 0.000 0.465 24 A N 3.251 126.054 122.820 -0.028 0.000 2.290 24 A HA 0.501 4.820 4.320 -0.002 0.000 0.310 24 A C -0.145 177.381 177.584 -0.096 0.000 1.202 24 A CA -0.424 51.657 52.037 0.074 0.000 0.837 24 A CB 0.730 19.950 19.000 0.366 0.000 1.139 24 A HN 0.812 nan 8.150 nan 0.000 0.509 25 T N -1.777 112.762 114.554 -0.026 0.000 2.838 25 T HA 0.652 5.000 4.350 -0.002 0.000 0.292 25 T C 0.804 175.502 174.700 -0.003 0.000 1.113 25 T CA 0.146 62.198 62.100 -0.081 0.000 1.008 25 T CB 1.138 69.975 68.868 -0.052 0.000 1.259 25 T HN 2.364 nan 8.240 nan 0.000 0.520 26 G N 0.388 109.170 108.800 -0.030 0.000 2.180 26 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.263 26 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.263 26 G C -0.134 174.829 174.900 0.106 0.000 0.989 26 G CA 1.258 46.370 45.100 0.020 0.000 0.692 26 G HN 1.747 nan 8.290 nan 0.000 0.526 27 Y N -3.230 117.042 120.300 -0.047 0.000 2.655 27 Y HA 0.700 5.249 4.550 -0.002 0.000 0.336 27 Y C 0.199 176.112 175.900 0.021 0.000 1.154 27 Y CA -0.870 57.212 58.100 -0.030 0.000 1.055 27 Y CB 0.339 38.759 38.460 -0.067 0.000 1.295 27 Y HN 0.083 nan 8.280 nan 0.000 0.465 28 T N 3.544 118.161 114.554 0.106 0.000 2.825 28 T HA -0.007 4.342 4.350 -0.002 0.000 0.270 28 T C 0.527 175.217 174.700 -0.017 0.000 0.919 28 T CA 0.152 62.271 62.100 0.032 0.000 1.159 28 T CB -0.685 68.228 68.868 0.075 0.000 0.889 28 T HN 0.617 nan 8.240 nan 0.000 0.565 29 F N 3.334 123.058 119.950 -0.376 0.000 2.323 29 F HA -0.219 4.307 4.527 -0.001 0.000 0.301 29 F C 2.105 177.846 175.800 -0.097 0.000 1.060 29 F CA 1.607 59.357 58.000 -0.415 0.000 1.398 29 F CB -0.095 38.704 39.000 -0.334 0.000 1.075 29 F HN 0.571 nan 8.300 nan 0.000 0.540 30 S N -2.776 112.850 115.700 -0.124 0.000 2.540 30 S HA 0.032 4.500 4.470 -0.002 0.000 0.222 30 S C 1.644 176.163 174.600 -0.134 0.000 1.008 30 S CA 0.327 58.416 58.200 -0.184 0.000 0.939 30 S CB -0.714 62.436 63.200 -0.082 0.000 0.865 30 S HN 0.410 nan 8.310 nan 0.000 0.499 31 T N 0.289 114.825 114.554 -0.030 0.000 2.985 31 T HA 0.141 4.490 4.350 -0.002 0.000 0.266 31 T C 0.756 175.449 174.700 -0.011 0.000 1.076 31 T CA 0.444 62.544 62.100 -0.001 0.000 1.135 31 T CB -0.340 68.564 68.868 0.061 0.000 0.890 31 T HN 0.321 nan 8.240 nan 0.000 0.480 32 S N 0.394 116.098 115.700 0.006 0.000 2.503 32 S HA 0.527 4.996 4.470 -0.002 0.000 0.301 32 S C -1.053 173.506 174.600 -0.068 0.000 1.087 32 S CA -1.143 57.055 58.200 -0.002 0.000 1.042 32 S CB 0.828 63.974 63.200 -0.091 0.000 1.043 32 S HN 0.439 nan 8.310 nan 0.000 0.489 33 W N 1.962 123.198 121.300 -0.107 0.000 2.158 33 W HA 0.331 4.989 4.660 -0.002 0.000 0.339 33 W C 0.049 176.473 176.519 -0.158 0.000 1.294 33 W CA -0.355 56.922 57.345 -0.114 0.000 1.231 33 W CB 0.308 29.719 29.460 -0.081 0.000 1.143 33 W HN 0.324 nan 8.180 nan 0.000 0.571 34 I N 3.786 124.408 120.570 0.087 0.000 2.330 34 I HA 0.148 4.317 4.170 -0.002 0.000 0.289 34 I C -0.014 176.001 176.117 -0.170 0.000 1.001 34 I CA -1.033 60.212 61.300 -0.092 0.000 1.193 34 I CB 0.795 38.742 38.000 -0.088 0.000 1.345 34 I HN 0.350 nan 8.210 nan 0.000 0.461 35 E N 5.508 125.506 120.200 -0.337 0.000 2.204 35 E HA 0.289 4.638 4.350 -0.002 0.000 0.276 35 E C -1.394 174.844 176.600 -0.603 0.000 0.974 35 E CA -0.402 55.812 56.400 -0.309 0.000 0.815 35 E CB 1.740 31.353 29.700 -0.145 0.000 1.119 35 E HN 0.336 nan 8.360 nan 0.000 0.393 36 W N 2.503 123.563 121.300 -0.400 0.000 2.361 36 W HA 0.428 5.087 4.660 -0.003 0.000 0.314 36 W C -0.460 175.925 176.519 -0.223 0.000 1.041 36 W CA -0.474 56.696 57.345 -0.291 0.000 1.241 36 W CB 0.783 30.037 29.460 -0.342 0.000 1.279 36 W HN 0.267 nan 8.180 nan 0.000 0.436 37 I N 3.456 124.143 120.570 0.195 0.000 2.436 37 I HA 0.295 4.464 4.170 -0.002 0.000 0.289 37 I C -0.014 176.301 176.117 0.329 0.000 1.010 37 I CA -1.079 60.368 61.300 0.246 0.000 1.098 37 I CB 1.633 39.803 38.000 0.283 0.000 1.266 37 I HN 0.248 nan 8.210 nan 0.000 0.434 38 K N 5.543 126.063 120.400 0.201 0.000 2.098 38 K HA 0.657 4.976 4.320 -0.002 0.000 0.258 38 K C -0.907 175.734 176.600 0.068 0.000 0.973 38 K CA -0.556 55.726 56.287 -0.009 0.000 0.898 38 K CB 1.275 33.753 32.500 -0.036 0.000 1.057 38 K HN 0.691 nan 8.250 nan 0.000 0.447 39 Q N 3.703 123.473 119.800 -0.050 0.000 2.371 39 Q HA 0.227 4.566 4.340 -0.002 0.000 0.244 39 Q C -1.531 174.484 176.000 0.025 0.000 0.882 39 Q CA -0.736 55.109 55.803 0.069 0.000 0.866 39 Q CB 1.119 29.980 28.738 0.205 0.000 1.399 39 Q HN 0.666 nan 8.270 nan 0.000 0.432 40 R N 3.183 123.728 120.500 0.075 0.000 2.598 40 R HA 0.547 4.885 4.340 -0.002 0.000 0.279 40 R C -2.487 173.898 176.300 0.141 0.000 0.984 40 R CA -2.037 54.127 56.100 0.106 0.000 0.999 40 R CB 0.522 30.908 30.300 0.144 0.000 1.114 40 R HN 0.435 nan 8.270 nan 0.000 0.493 41 P HA -0.066 nan 4.420 nan 0.000 0.261 41 P C 0.752 178.106 177.300 0.090 0.000 1.183 41 P CA 1.252 64.410 63.100 0.098 0.000 0.761 41 P CB 0.445 32.201 31.700 0.093 0.000 0.785 42 G N 3.079 111.889 108.800 0.017 0.000 2.454 42 G HA2 -0.313 3.645 3.960 -0.002 0.000 0.225 42 G HA3 -0.313 3.645 3.960 -0.002 0.000 0.225 42 G C 0.884 175.669 174.900 -0.191 0.000 1.138 42 G CA 0.167 45.198 45.100 -0.115 0.000 0.667 42 G HN 0.619 nan 8.290 nan 0.000 0.512 43 H N 1.635 120.731 119.070 0.045 0.000 2.539 43 H HA 0.470 5.025 4.556 -0.002 0.000 0.269 43 H C 1.958 177.321 175.328 0.058 0.000 0.980 43 H CA 1.153 57.231 56.048 0.051 0.000 1.152 43 H CB 0.169 29.964 29.762 0.055 0.000 1.407 43 H HN 1.268 nan 8.280 nan 0.000 0.564 44 G N 1.034 109.913 108.800 0.133 0.000 2.581 44 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.291 44 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.291 44 G C -0.256 174.727 174.900 0.138 0.000 1.277 44 G CA 0.025 45.189 45.100 0.106 0.000 0.959 44 G HN 0.284 nan 8.290 nan 0.000 0.554 45 L N 1.101 122.400 121.223 0.127 0.000 2.260 45 L HA 0.575 4.914 4.340 -0.002 0.000 0.289 45 L C 0.515 177.501 176.870 0.194 0.000 1.057 45 L CA -0.193 54.747 54.840 0.167 0.000 0.811 45 L CB 1.317 43.467 42.059 0.150 0.000 1.184 45 L HN 0.768 nan 8.230 nan 0.000 0.429 46 E N 3.188 123.523 120.200 0.225 0.000 2.222 46 E HA 0.208 4.556 4.350 -0.002 0.000 0.267 46 E C -1.611 175.177 176.600 0.313 0.000 0.884 46 E CA -0.880 55.679 56.400 0.266 0.000 0.764 46 E CB 1.605 31.462 29.700 0.261 0.000 1.169 46 E HN 0.515 nan 8.360 nan 0.000 0.413 47 W N 6.395 127.774 121.300 0.132 0.000 2.316 47 W HA 0.327 4.986 4.660 -0.002 0.000 0.311 47 W C -0.188 176.368 176.519 0.062 0.000 1.217 47 W CA -0.368 57.026 57.345 0.081 0.000 1.199 47 W CB 0.622 30.101 29.460 0.032 0.000 1.202 47 W HN 0.642 nan 8.180 nan 0.000 0.528 48 I N 4.919 125.125 120.570 -0.607 0.000 3.081 48 I HA 0.466 4.635 4.170 -0.002 0.000 0.274 48 I C 1.329 176.797 176.117 -1.083 0.000 1.178 48 I CA 0.555 61.392 61.300 -0.770 0.000 1.460 48 I CB -0.544 37.225 38.000 -0.385 0.000 1.137 48 I HN 0.627 nan 8.210 nan 0.000 0.443 49 G N 1.392 109.044 108.800 -1.914 0.000 2.350 49 G HA2 0.328 4.287 3.960 -0.002 0.000 0.276 49 G HA3 0.328 4.287 3.960 -0.002 0.000 0.276 49 G C -1.811 172.376 174.900 -1.188 0.000 1.313 49 G CA -0.424 43.596 45.100 -1.800 0.000 0.903 49 G HN 0.349 nan 8.290 nan 0.000 0.490 50 E N -2.430 117.290 120.200 -0.800 0.000 2.401 50 E HA 0.632 4.981 4.350 -0.002 0.000 0.280 50 E C -2.009 174.678 176.600 0.145 0.000 1.039 50 E CA -1.082 55.234 56.400 -0.139 0.000 0.814 50 E CB 2.311 32.121 29.700 0.185 0.000 1.275 50 E HN 1.352 nan 8.360 nan 0.000 0.448 51 V N 1.904 122.020 119.914 0.337 0.000 2.808 51 V HA 0.464 4.582 4.120 -0.002 0.000 0.308 51 V C -1.778 174.303 176.094 -0.022 0.000 1.099 51 V CA -0.887 61.567 62.300 0.257 0.000 0.920 51 V CB 1.870 33.819 31.823 0.210 0.000 1.014 51 V HN 0.696 nan 8.190 nan 0.000 0.425 52 L N 9.528 130.356 121.223 -0.658 0.000 2.255 52 L HA 0.673 5.012 4.340 -0.002 0.000 0.289 52 L C -2.422 174.144 176.870 -0.506 0.000 1.046 52 L CA -1.875 52.359 54.840 -1.010 0.000 0.816 52 L CB 1.159 42.160 42.059 -1.763 0.000 1.197 52 L HN 0.448 nan 8.230 nan 0.000 0.427 53 P HA 0.226 nan 4.420 nan 0.000 0.261 53 P C 0.625 177.836 177.300 -0.149 0.000 1.203 53 P CA 0.594 63.538 63.100 -0.260 0.000 0.767 53 P CB 0.530 31.879 31.700 -0.584 0.000 0.785 54 G N 3.126 111.896 108.800 -0.051 0.000 2.160 54 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.251 54 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.251 54 G C 0.683 175.553 174.900 -0.051 0.000 1.008 54 G CA 0.482 45.572 45.100 -0.017 0.000 0.724 54 G HN 0.630 nan 8.290 nan 0.000 0.514 55 S N -1.084 114.556 115.700 -0.099 0.000 2.568 55 S HA 0.469 4.938 4.470 -0.002 0.000 0.232 55 S C 2.101 176.671 174.600 -0.049 0.000 0.975 55 S CA 1.086 59.232 58.200 -0.089 0.000 0.949 55 S CB 0.549 63.660 63.200 -0.149 0.000 0.829 55 S HN 2.248 nan 8.310 nan 0.000 0.479 56 G N 1.535 110.320 108.800 -0.026 0.000 2.302 56 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.263 56 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.263 56 G C 0.077 175.001 174.900 0.041 0.000 0.995 56 G CA 0.611 45.720 45.100 0.015 0.000 0.622 56 G HN 0.598 nan 8.290 nan 0.000 0.538 57 K N 1.290 121.695 120.400 0.008 0.000 2.276 57 K HA 0.512 4.830 4.320 -0.002 0.000 0.283 57 K C 0.081 176.772 176.600 0.152 0.000 1.044 57 K CA 0.628 56.967 56.287 0.085 0.000 0.944 57 K CB 0.934 33.469 32.500 0.058 0.000 1.012 57 K HN 0.567 nan 8.250 nan 0.000 0.472 58 S N 2.294 118.171 115.700 0.296 0.000 2.543 58 S HA 0.389 4.858 4.470 -0.002 0.000 0.273 58 S C -1.272 173.544 174.600 0.360 0.000 1.152 58 S CA -1.243 57.174 58.200 0.362 0.000 0.910 58 S CB 1.162 64.515 63.200 0.255 0.000 1.105 58 S HN 0.447 nan 8.310 nan 0.000 0.465 59 N N 2.389 121.296 118.700 0.345 0.000 2.417 59 N HA 0.358 5.097 4.740 -0.002 0.000 0.274 59 N C -1.113 174.555 175.510 0.263 0.000 0.987 59 N CA -0.433 52.817 53.050 0.333 0.000 0.912 59 N CB 0.784 39.462 38.487 0.319 0.000 1.177 59 N HN 0.683 nan 8.380 nan 0.000 0.490 60 H N 0.908 120.142 119.070 0.273 0.000 2.690 60 H HA 0.072 4.626 4.556 -0.002 0.000 0.314 60 H C 0.363 175.827 175.328 0.226 0.000 1.069 60 H CA -0.267 55.905 56.048 0.207 0.000 1.436 60 H CB 1.205 31.052 29.762 0.143 0.000 1.462 60 H HN 0.431 nan 8.280 nan 0.000 0.511 61 N N 2.263 121.071 118.700 0.180 0.000 2.447 61 N HA -0.055 4.684 4.740 -0.002 0.000 0.263 61 N C 0.991 176.753 175.510 0.421 0.000 1.226 61 N CA 0.353 53.630 53.050 0.379 0.000 0.906 61 N CB 0.938 39.547 38.487 0.202 0.000 1.060 61 N HN 0.709 nan 8.380 nan 0.000 0.468 62 A N 5.170 128.212 122.820 0.371 0.000 1.915 62 A HA -0.299 4.020 4.320 -0.002 0.000 0.220 62 A C 1.859 179.596 177.584 0.254 0.000 1.198 62 A CA 1.994 54.189 52.037 0.264 0.000 0.647 62 A CB -0.764 18.354 19.000 0.197 0.000 0.825 62 A HN 0.841 nan 8.150 nan 0.000 0.456 63 N N -1.051 117.824 118.700 0.291 0.000 2.182 63 N HA -0.191 4.548 4.740 -0.002 0.000 0.192 63 N C 1.044 176.560 175.510 0.010 0.000 1.007 63 N CA 1.850 54.984 53.050 0.139 0.000 0.873 63 N CB -0.557 37.998 38.487 0.114 0.000 0.998 63 N HN 0.645 nan 8.380 nan 0.000 0.436 64 F N -0.004 119.994 119.950 0.080 0.000 2.746 64 F HA 0.249 4.775 4.527 -0.002 0.000 0.297 64 F C 0.488 176.309 175.800 0.034 0.000 1.113 64 F CA -0.404 57.628 58.000 0.053 0.000 1.367 64 F CB 0.134 39.164 39.000 0.050 0.000 1.111 64 F HN -0.289 nan 8.300 nan 0.000 0.590 65 K N 1.266 121.776 120.400 0.183 0.000 4.444 65 K HA -0.243 4.076 4.320 -0.002 0.000 0.281 65 K C 1.100 177.729 176.600 0.048 0.000 0.817 65 K CA 0.454 56.789 56.287 0.080 0.000 0.793 65 K CB -1.518 31.003 32.500 0.035 0.000 1.784 65 K HN 0.660 nan 8.250 nan 0.000 0.424 66 G N 0.318 109.138 108.800 0.033 0.000 2.189 66 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.267 66 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.267 66 G C 0.899 175.821 174.900 0.037 0.000 0.975 66 G CA 0.665 45.752 45.100 -0.021 0.000 0.644 66 G HN 0.565 nan 8.290 nan 0.000 0.537 67 R N 0.285 120.828 120.500 0.070 0.000 2.119 67 R HA 0.317 4.655 4.340 -0.002 0.000 0.222 67 R C 1.694 177.944 176.300 -0.083 0.000 1.088 67 R CA 1.003 57.118 56.100 0.026 0.000 0.984 67 R CB 0.050 30.404 30.300 0.089 0.000 0.884 67 R HN 0.591 nan 8.270 nan 0.000 0.447 68 A N 1.890 124.605 122.820 -0.175 0.000 2.774 68 A HA 0.206 4.524 4.320 -0.002 0.000 0.326 68 A C -0.425 176.516 177.584 -1.071 0.000 1.478 68 A CA -0.355 51.286 52.037 -0.659 0.000 1.099 68 A CB 0.147 18.647 19.000 -0.834 0.000 1.148 68 A HN 0.025 nan 8.150 nan 0.000 0.519 69 T N 2.578 116.705 114.554 -0.711 0.000 2.863 69 T HA 0.364 4.713 4.350 -0.002 0.000 0.299 69 T C -0.525 173.859 174.700 -0.527 0.000 0.973 69 T CA 0.074 61.881 62.100 -0.488 0.000 0.994 69 T CB -0.781 67.956 68.868 -0.218 0.000 0.961 69 T HN 0.311 nan 8.240 nan 0.000 0.552 70 F N 3.278 123.089 119.950 -0.232 0.000 2.404 70 F HA 0.390 4.916 4.527 -0.002 0.000 0.359 70 F C 1.432 177.207 175.800 -0.042 0.000 1.134 70 F CA -1.041 56.845 58.000 -0.190 0.000 1.160 70 F CB 0.138 39.030 39.000 -0.179 0.000 1.186 70 F HN 0.494 nan 8.300 nan 0.000 0.526 71 T N 0.447 115.106 114.554 0.175 0.000 2.922 71 T HA 0.970 5.318 4.350 -0.002 0.000 0.281 71 T C -0.451 174.414 174.700 0.275 0.000 1.005 71 T CA -0.460 61.740 62.100 0.167 0.000 0.982 71 T CB 2.065 70.979 68.868 0.077 0.000 1.158 71 T HN 0.801 nan 8.240 nan 0.000 0.566 72 A N 0.231 123.204 122.820 0.254 0.000 2.586 72 A HA 0.652 4.971 4.320 -0.002 0.000 0.290 72 A C -2.047 175.709 177.584 0.287 0.000 1.086 72 A CA -0.840 51.402 52.037 0.341 0.000 0.665 72 A CB 1.261 20.431 19.000 0.282 0.000 1.279 72 A HN 0.767 nan 8.150 nan 0.000 0.423 73 D N 1.358 121.960 120.400 0.336 0.000 2.364 73 D HA 0.269 4.908 4.640 -0.002 0.000 0.251 73 D C 0.957 177.358 176.300 0.168 0.000 1.282 73 D CA 0.514 54.639 54.000 0.209 0.000 0.927 73 D CB 1.149 42.062 40.800 0.188 0.000 1.267 73 D HN 0.670 nan 8.370 nan 0.000 0.531 74 T N -1.711 112.969 114.554 0.211 0.000 3.025 74 T HA -0.066 4.283 4.350 -0.002 0.000 0.270 74 T C 1.266 176.001 174.700 0.058 0.000 1.126 74 T CA 0.791 63.051 62.100 0.266 0.000 1.105 74 T CB 0.246 69.239 68.868 0.208 0.000 0.884 74 T HN 0.248 nan 8.240 nan 0.000 0.522 75 A N -0.164 122.646 122.820 -0.017 0.000 2.564 75 A HA 0.675 4.993 4.320 -0.002 0.000 0.279 75 A C 1.833 179.350 177.584 -0.111 0.000 1.232 75 A CA 0.132 52.131 52.037 -0.064 0.000 0.950 75 A CB 0.138 19.122 19.000 -0.028 0.000 1.138 75 A HN 0.389 nan 8.150 nan 0.000 0.526 76 S N -0.096 115.503 115.700 -0.168 0.000 2.604 76 S HA 0.119 4.588 4.470 -0.002 0.000 0.235 76 S C 0.592 174.961 174.600 -0.386 0.000 1.043 76 S CA 0.221 58.310 58.200 -0.185 0.000 0.997 76 S CB -0.399 62.760 63.200 -0.068 0.000 0.956 76 S HN 0.630 nan 8.310 nan 0.000 0.535 77 N N 1.385 119.627 118.700 -0.763 0.000 2.727 77 N HA -0.116 4.623 4.740 -0.002 0.000 0.249 77 N C -1.210 173.646 175.510 -1.090 0.000 1.048 77 N CA 0.950 53.033 53.050 -1.612 0.000 0.714 77 N CB -1.142 36.786 38.487 -0.932 0.000 0.959 77 N HN 0.312 nan 8.380 nan 0.000 0.544 78 T N 0.080 114.277 114.554 -0.595 0.000 2.879 78 T HA 0.637 4.985 4.350 -0.002 0.000 0.290 78 T C -0.134 174.639 174.700 0.122 0.000 0.993 78 T CA -0.437 61.551 62.100 -0.187 0.000 0.975 78 T CB 2.137 70.891 68.868 -0.190 0.000 0.981 78 T HN 0.316 nan 8.240 nan 0.000 0.439 79 A N 2.905 125.843 122.820 0.197 0.000 2.311 79 A HA 0.913 5.232 4.320 -0.002 0.000 0.334 79 A C -1.515 176.162 177.584 0.154 0.000 1.139 79 A CA -0.623 51.625 52.037 0.353 0.000 0.830 79 A CB 0.818 20.104 19.000 0.477 0.000 1.234 79 A HN 0.808 nan 8.150 nan 0.000 0.483 80 Y N -0.501 119.981 120.300 0.304 0.000 2.605 80 Y HA 0.691 5.239 4.550 -0.003 0.000 0.343 80 Y C -0.027 175.691 175.900 -0.303 0.000 1.036 80 Y CA -0.702 57.424 58.100 0.044 0.000 1.065 80 Y CB 2.414 40.871 38.460 -0.006 0.000 1.288 80 Y HN 0.679 nan 8.280 nan 0.000 0.481 81 M N 2.821 122.179 119.600 -0.403 0.000 2.183 81 M HA 0.335 4.814 4.480 -0.002 0.000 0.277 81 M C -1.997 174.060 176.300 -0.406 0.000 0.995 81 M CA -0.421 54.514 55.300 -0.609 0.000 0.969 81 M CB 1.710 33.603 32.600 -1.177 0.000 1.659 81 M HN 0.841 nan 8.290 nan 0.000 0.462 82 Q N 4.365 123.951 119.800 -0.356 0.000 2.271 82 Q HA 0.538 4.877 4.340 -0.002 0.000 0.258 82 Q C -1.887 173.931 176.000 -0.303 0.000 0.936 82 Q CA -0.579 55.061 55.803 -0.272 0.000 0.909 82 Q CB 1.893 30.511 28.738 -0.200 0.000 1.253 82 Q HN 0.850 nan 8.270 nan 0.000 0.440 83 L N 3.683 124.764 121.223 -0.237 0.000 2.276 83 L HA 0.221 4.560 4.340 -0.002 0.000 0.286 83 L C 0.821 177.631 176.870 -0.101 0.000 1.024 83 L CA -0.058 54.679 54.840 -0.171 0.000 0.826 83 L CB 1.540 43.502 42.059 -0.161 0.000 1.211 83 L HN 0.853 nan 8.230 nan 0.000 0.422 84 S N 2.090 117.745 115.700 -0.075 0.000 2.353 84 S HA -0.098 4.371 4.470 -0.002 0.000 0.222 84 S C 0.641 175.219 174.600 -0.036 0.000 1.035 84 S CA 1.617 59.784 58.200 -0.055 0.000 1.025 84 S CB 0.123 63.299 63.200 -0.039 0.000 0.902 84 S HN 0.799 nan 8.310 nan 0.000 0.440 85 S N -0.117 115.572 115.700 -0.019 0.000 2.649 85 S HA 0.594 5.063 4.470 -0.002 0.000 0.274 85 S C -1.160 173.440 174.600 -0.000 0.000 1.176 85 S CA -0.964 57.229 58.200 -0.012 0.000 0.988 85 S CB 1.058 64.252 63.200 -0.010 0.000 1.071 85 S HN 0.225 nan 8.310 nan 0.000 0.478 86 L N 3.482 124.707 121.223 0.003 0.000 2.295 86 L HA 0.731 5.070 4.340 -0.002 0.000 0.285 86 L C 0.766 177.650 176.870 0.024 0.000 1.035 86 L CA -0.292 54.558 54.840 0.017 0.000 0.806 86 L CB 1.979 44.047 42.059 0.016 0.000 1.214 86 L HN 0.985 nan 8.230 nan 0.000 0.426 87 T N -1.773 112.799 114.554 0.031 0.000 2.905 87 T HA 0.266 4.615 4.350 -0.002 0.000 0.283 87 T C 0.983 175.714 174.700 0.051 0.000 1.031 87 T CA -0.026 62.093 62.100 0.032 0.000 1.002 87 T CB 1.624 70.501 68.868 0.015 0.000 1.200 87 T HN 0.553 nan 8.240 nan 0.000 0.560 88 S N -0.137 115.596 115.700 0.054 0.000 2.561 88 S HA 0.023 4.491 4.470 -0.002 0.000 0.225 88 S C 1.266 175.907 174.600 0.068 0.000 0.977 88 S CA 0.019 58.263 58.200 0.073 0.000 0.926 88 S CB -0.424 62.822 63.200 0.078 0.000 0.769 88 S HN 0.749 nan 8.310 nan 0.000 0.533 89 E N 1.945 122.171 120.200 0.043 0.000 2.338 89 E HA -0.096 4.252 4.350 -0.002 0.000 0.197 89 E C 0.715 177.350 176.600 0.058 0.000 1.007 89 E CA 0.823 57.234 56.400 0.018 0.000 0.849 89 E CB -0.222 29.462 29.700 -0.027 0.000 0.774 89 E HN 0.670 nan 8.360 nan 0.000 0.506 90 D N 0.974 121.440 120.400 0.110 0.000 2.249 90 D HA -0.018 4.621 4.640 -0.002 0.000 0.205 90 D C 0.353 176.812 176.300 0.265 0.000 0.962 90 D CA 0.246 54.377 54.000 0.219 0.000 0.860 90 D CB -0.012 40.902 40.800 0.190 0.000 0.955 90 D HN -0.122 nan 8.370 nan 0.000 0.505 91 S N 1.082 116.887 115.700 0.175 0.000 2.973 91 S HA 0.297 4.765 4.470 -0.002 0.000 0.357 91 S C 0.311 174.996 174.600 0.140 0.000 1.159 91 S CA -0.104 58.195 58.200 0.165 0.000 1.423 91 S CB -0.098 63.181 63.200 0.131 0.000 1.115 91 S HN 0.361 nan 8.310 nan 0.000 0.563 92 A N 3.434 126.355 122.820 0.170 0.000 2.493 92 A HA 0.734 5.053 4.320 -0.002 0.000 0.300 92 A C -1.048 176.534 177.584 -0.004 0.000 1.152 92 A CA -0.714 51.323 52.037 -0.000 0.000 0.643 92 A CB 0.849 19.718 19.000 -0.218 0.000 1.316 92 A HN 0.423 nan 8.150 nan 0.000 0.469 93 V N 0.649 120.486 119.914 -0.127 0.000 2.439 93 V HA 0.510 4.628 4.120 -0.002 0.000 0.282 93 V C -1.292 174.635 176.094 -0.278 0.000 1.039 93 V CA -0.047 62.178 62.300 -0.126 0.000 0.913 93 V CB 0.849 32.573 31.823 -0.165 0.000 0.983 93 V HN 0.654 nan 8.190 nan 0.000 0.460 94 Y N 3.878 124.119 120.300 -0.098 0.000 2.393 94 Y HA 0.660 5.209 4.550 -0.002 0.000 0.341 94 Y C -0.499 175.386 175.900 -0.025 0.000 0.988 94 Y CA -0.637 57.497 58.100 0.056 0.000 1.078 94 Y CB 1.728 40.273 38.460 0.142 0.000 1.203 94 Y HN 0.520 nan 8.280 nan 0.000 0.453 95 Y N 1.206 121.730 120.300 0.375 0.000 2.524 95 Y HA 0.597 5.146 4.550 -0.002 0.000 0.344 95 Y C -0.046 175.839 175.900 -0.025 0.000 1.012 95 Y CA -1.360 56.882 58.100 0.237 0.000 1.068 95 Y CB 1.541 40.213 38.460 0.354 0.000 1.249 95 Y HN 0.722 nan 8.280 nan 0.000 0.468 96 c N 0.583 119.078 118.600 -0.175 0.000 2.397 96 c HA 1.028 5.597 4.570 -0.002 0.000 0.343 96 c C -0.161 173.609 174.090 -0.535 0.000 1.188 96 c CA -0.815 55.039 56.329 -0.791 0.000 1.992 96 c CB 0.372 42.137 42.510 -1.242 0.000 2.358 96 c HN 1.014 nan 8.230 nan 0.000 0.518 97 A N 2.463 124.878 122.820 -0.676 0.000 2.549 97 A HA 0.868 5.187 4.320 -0.002 0.000 0.297 97 A C -0.937 176.374 177.584 -0.455 0.000 1.061 97 A CA -0.507 51.116 52.037 -0.690 0.000 0.690 97 A CB 1.457 19.699 19.000 -1.263 0.000 1.287 97 A HN 0.965 nan 8.150 nan 0.000 0.402 98 R N 1.560 121.875 120.500 -0.310 0.000 2.445 98 R HA 0.395 4.734 4.340 -0.002 0.000 0.308 98 R C -0.605 175.608 176.300 -0.145 0.000 0.961 98 R CA -0.224 55.752 56.100 -0.207 0.000 0.862 98 R CB 1.155 31.299 30.300 -0.261 0.000 1.144 98 R HN 0.939 nan 8.270 nan 0.000 0.447 99 E N 0.709 120.838 120.200 -0.119 0.000 2.392 99 E HA 0.193 4.542 4.350 -0.002 0.000 0.256 99 E C 0.464 177.030 176.600 -0.057 0.000 1.145 99 E CA -0.198 56.144 56.400 -0.097 0.000 0.929 99 E CB 0.583 30.238 29.700 -0.075 0.000 0.998 99 E HN 0.737 nan 8.360 nan 0.000 0.442 100 G N 0.113 108.869 108.800 -0.073 0.000 2.647 100 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.271 100 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.271 100 G C 0.890 175.788 174.900 -0.003 0.000 1.300 100 G CA -0.061 45.003 45.100 -0.060 0.000 0.997 100 G HN 0.451 nan 8.290 nan 0.000 0.533 101 S N -0.049 115.659 115.700 0.013 0.000 2.348 101 S HA -0.138 4.331 4.470 -0.002 0.000 0.221 101 S C 1.735 176.344 174.600 0.015 0.000 1.033 101 S CA 1.785 60.003 58.200 0.030 0.000 1.010 101 S CB -0.290 62.932 63.200 0.036 0.000 0.891 101 S HN 0.782 nan 8.310 nan 0.000 0.442 102 N N -0.220 118.480 118.700 0.001 0.000 2.143 102 N HA 0.096 4.834 4.740 -0.002 0.000 0.229 102 N C -0.581 174.921 175.510 -0.014 0.000 1.294 102 N CA -0.222 52.827 53.050 -0.001 0.000 0.883 102 N CB -0.071 38.417 38.487 0.001 0.000 1.148 102 N HN 0.408 nan 8.380 nan 0.000 0.511 103 N N 1.031 119.716 118.700 -0.025 0.000 2.310 103 N HA 0.100 4.838 4.740 -0.002 0.000 0.292 103 N C -0.266 175.210 175.510 -0.056 0.000 1.049 103 N CA -0.664 52.362 53.050 -0.041 0.000 0.849 103 N CB 1.104 39.564 38.487 -0.044 0.000 1.532 103 N HN 0.013 nan 8.380 nan 0.000 0.479 104 N N 1.812 120.470 118.700 -0.069 0.000 2.530 104 N HA 0.056 4.794 4.740 -0.002 0.000 0.216 104 N C -0.730 174.715 175.510 -0.108 0.000 1.315 104 N CA -0.211 52.780 53.050 -0.098 0.000 0.858 104 N CB -0.342 38.075 38.487 -0.118 0.000 1.138 104 N HN 0.527 nan 8.380 nan 0.000 0.473 105 A N 0.340 123.105 122.820 -0.091 0.000 2.325 105 A HA 0.571 4.889 4.320 -0.002 0.000 0.333 105 A C 0.165 177.691 177.584 -0.096 0.000 1.155 105 A CA -0.833 51.156 52.037 -0.080 0.000 0.814 105 A CB 0.758 19.721 19.000 -0.060 0.000 1.206 105 A HN 0.333 nan 8.150 nan 0.000 0.482 106 L N 2.365 123.543 121.223 -0.075 0.000 2.505 106 L HA 0.182 4.521 4.340 -0.002 0.000 0.279 106 L C 1.499 178.340 176.870 -0.048 0.000 1.211 106 L CA 0.069 54.816 54.840 -0.155 0.000 1.059 106 L CB 0.008 41.931 42.059 -0.226 0.000 1.340 106 L HN 0.885 nan 8.230 nan 0.000 0.447 107 A N 2.850 125.560 122.820 -0.183 0.000 2.072 107 A HA 0.110 4.428 4.320 -0.002 0.000 0.216 107 A C 0.359 177.643 177.584 -0.500 0.000 1.156 107 A CA 0.740 52.566 52.037 -0.351 0.000 0.701 107 A CB 0.078 18.749 19.000 -0.548 0.000 0.816 107 A HN 0.515 nan 8.150 nan 0.000 0.458 108 Y N -2.820 117.454 120.300 -0.044 0.000 2.425 108 Y HA 0.524 5.073 4.550 -0.002 0.000 0.344 108 Y C -0.965 174.881 175.900 -0.089 0.000 0.969 108 Y CA -1.010 57.092 58.100 0.003 0.000 1.052 108 Y CB 1.314 39.727 38.460 -0.079 0.000 1.215 108 Y HN 0.235 nan 8.280 nan 0.000 0.451 109 W N 1.049 122.394 121.300 0.075 0.000 2.819 109 W HA 0.657 5.315 4.660 -0.002 0.000 0.337 109 W C 0.444 177.004 176.519 0.068 0.000 1.077 109 W CA -0.984 56.370 57.345 0.015 0.000 1.226 109 W CB 1.729 31.149 29.460 -0.067 0.000 1.419 109 W HN 0.736 nan 8.180 nan 0.000 0.502 110 G N 1.636 110.599 108.800 0.273 0.000 2.744 110 G HA2 0.066 4.025 3.960 -0.002 0.000 0.257 110 G HA3 0.066 4.025 3.960 -0.002 0.000 0.257 110 G C 0.766 175.879 174.900 0.355 0.000 1.244 110 G CA -0.112 45.135 45.100 0.244 0.000 0.916 110 G HN 0.556 nan 8.290 nan 0.000 0.564 111 Q N -0.436 119.507 119.800 0.238 0.000 2.376 111 Q HA 0.292 4.631 4.340 -0.002 0.000 0.206 111 Q C 0.804 176.909 176.000 0.174 0.000 0.921 111 Q CA 1.156 57.087 55.803 0.213 0.000 0.911 111 Q CB 0.083 28.891 28.738 0.118 0.000 1.032 111 Q HN 1.896 nan 8.270 nan 0.000 0.510 112 G N 0.308 109.146 108.800 0.064 0.000 2.674 112 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.686 112 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.686 112 G C -0.978 173.863 174.900 -0.100 0.000 1.195 112 G CA -0.330 44.611 45.100 -0.265 0.000 0.776 112 G HN 0.177 nan 8.290 nan 0.000 0.654 113 T N 1.696 116.207 114.554 -0.071 0.000 2.890 113 T HA 0.504 4.853 4.350 -0.002 0.000 0.295 113 T C -0.320 174.420 174.700 0.066 0.000 0.993 113 T CA -0.535 61.582 62.100 0.027 0.000 0.979 113 T CB 1.685 70.606 68.868 0.090 0.000 0.967 113 T HN 1.023 nan 8.240 nan 0.000 0.441 114 L N 5.206 126.446 121.223 0.028 0.000 2.278 114 L HA 0.537 4.876 4.340 -0.002 0.000 0.287 114 L C -0.635 176.273 176.870 0.063 0.000 1.072 114 L CA -0.211 54.657 54.840 0.047 0.000 0.819 114 L CB 0.410 42.465 42.059 -0.006 0.000 1.176 114 L HN 0.456 nan 8.230 nan 0.000 0.435 115 V N 4.779 124.780 119.914 0.146 0.000 2.394 115 V HA 0.508 4.626 4.120 -0.002 0.000 0.282 115 V C 0.158 176.308 176.094 0.094 0.000 1.031 115 V CA -0.422 61.936 62.300 0.096 0.000 0.881 115 V CB 1.724 33.598 31.823 0.085 0.000 0.982 115 V HN 0.858 nan 8.190 nan 0.000 0.451 116 T N 4.575 119.150 114.554 0.035 0.000 2.792 116 T HA 0.553 4.902 4.350 -0.002 0.000 0.280 116 T C -0.441 174.299 174.700 0.066 0.000 0.990 116 T CA -0.416 61.708 62.100 0.040 0.000 0.960 116 T CB 1.602 70.438 68.868 -0.053 0.000 0.939 116 T HN 0.316 nan 8.240 nan 0.000 0.439 117 V N 3.254 123.230 119.914 0.103 0.000 2.334 117 V HA 0.795 4.914 4.120 -0.002 0.000 0.281 117 V C -0.026 176.150 176.094 0.137 0.000 1.016 117 V CA -0.470 61.891 62.300 0.102 0.000 0.832 117 V CB 0.953 32.828 31.823 0.087 0.000 0.999 117 V HN 0.993 nan 8.190 nan 0.000 0.439 118 S N 3.675 119.468 115.700 0.154 0.000 2.565 118 S HA 0.646 5.115 4.470 -0.002 0.000 0.274 118 S C 0.548 175.235 174.600 0.146 0.000 1.144 118 S CA 0.228 58.535 58.200 0.178 0.000 0.849 118 S CB 1.897 65.291 63.200 0.324 0.000 1.103 118 S HN 1.010 nan 8.310 nan 0.000 0.455 119 A N 2.181 125.057 122.820 0.094 0.000 2.119 119 A HA 0.610 4.928 4.320 -0.002 0.000 0.216 119 A C 1.337 178.961 177.584 0.067 0.000 1.152 119 A CA 0.978 53.053 52.037 0.065 0.000 0.708 119 A CB -1.065 17.954 19.000 0.032 0.000 0.805 119 A HN 1.590 nan 8.150 nan 0.000 0.460 120 A N -0.144 122.715 122.820 0.065 0.000 2.466 120 A HA 0.472 4.791 4.320 -0.002 0.000 0.238 120 A C 0.657 178.320 177.584 0.131 0.000 1.074 120 A CA 0.119 52.152 52.037 -0.007 0.000 0.774 120 A CB 0.024 18.843 19.000 -0.301 0.000 1.015 120 A HN 0.283 nan 8.150 nan 0.000 0.498 121 S N -0.213 115.535 115.700 0.080 0.000 2.610 121 S HA 0.442 4.911 4.470 -0.002 0.000 0.273 121 S C 0.440 175.198 174.600 0.264 0.000 1.274 121 S CA -0.406 57.880 58.200 0.144 0.000 1.023 121 S CB 0.574 63.821 63.200 0.078 0.000 0.962 121 S HN 0.790 nan 8.310 nan 0.000 0.523 122 T N 3.332 118.034 114.554 0.248 0.000 2.916 122 T HA 0.238 4.587 4.350 -0.002 0.000 0.303 122 T C -0.075 174.775 174.700 0.250 0.000 1.025 122 T CA 0.055 62.327 62.100 0.287 0.000 1.142 122 T CB 0.202 69.187 68.868 0.195 0.000 0.947 122 T HN 0.439 nan 8.240 nan 0.000 0.544 123 K N 1.262 121.844 120.400 0.303 0.000 2.507 123 K HA 0.548 4.866 4.320 -0.002 0.000 0.251 123 K C 0.259 176.963 176.600 0.174 0.000 0.943 123 K CA -0.627 55.782 56.287 0.203 0.000 0.794 123 K CB 1.482 34.081 32.500 0.164 0.000 1.188 123 K HN 0.757 nan 8.250 nan 0.000 0.428 124 G N 3.373 112.246 108.800 0.122 0.000 2.569 124 G HA2 0.302 4.261 3.960 -0.002 0.000 0.249 124 G HA3 0.302 4.261 3.960 -0.002 0.000 0.249 124 G C -2.433 172.449 174.900 -0.029 0.000 1.216 124 G CA -0.984 44.145 45.100 0.048 0.000 0.845 124 G HN 0.432 nan 8.290 nan 0.000 0.568 125 P HA 0.273 nan 4.420 nan 0.000 0.282 125 P C -0.463 176.756 177.300 -0.135 0.000 1.249 125 P CA -0.472 62.579 63.100 -0.082 0.000 0.806 125 P CB 1.564 33.150 31.700 -0.190 0.000 0.984 126 S N 1.109 116.696 115.700 -0.188 0.000 2.489 126 S HA 0.280 4.749 4.470 -0.002 0.000 0.277 126 S C 0.135 174.318 174.600 -0.695 0.000 1.230 126 S CA -0.487 57.444 58.200 -0.448 0.000 1.053 126 S CB 0.210 63.115 63.200 -0.492 0.000 0.955 126 S HN 0.188 nan 8.310 nan 0.000 0.488 127 V N 5.528 125.063 119.914 -0.631 0.000 2.347 127 V HA 0.460 4.578 4.120 -0.002 0.000 0.280 127 V C -0.892 174.909 176.094 -0.490 0.000 1.021 127 V CA -0.494 61.519 62.300 -0.478 0.000 0.847 127 V CB 0.128 31.807 31.823 -0.240 0.000 0.990 127 V HN 0.670 nan 8.190 nan 0.000 0.444 128 F N 6.543 126.512 119.950 0.031 0.000 2.480 128 F HA 0.657 5.183 4.527 -0.002 0.000 0.329 128 F C -1.949 173.882 175.800 0.052 0.000 1.091 128 F CA -3.170 54.852 58.000 0.038 0.000 0.972 128 F CB 1.446 40.471 39.000 0.041 0.000 1.150 128 F HN 0.281 nan 8.300 nan 0.000 0.467 129 P HA 0.290 nan 4.420 nan 0.000 0.274 129 P C -0.989 176.415 177.300 0.173 0.000 1.246 129 P CA -0.259 62.952 63.100 0.184 0.000 0.795 129 P CB 1.407 33.197 31.700 0.151 0.000 1.006 130 L N 1.059 122.383 121.223 0.170 0.000 2.366 130 L HA 0.499 4.838 4.340 -0.002 0.000 0.266 130 L C 0.299 177.231 176.870 0.103 0.000 1.010 130 L CA -0.803 54.117 54.840 0.133 0.000 0.879 130 L CB 1.205 43.353 42.059 0.149 0.000 1.228 130 L HN 0.351 nan 8.230 nan 0.000 0.439 131 A N 4.513 127.379 122.820 0.076 0.000 2.289 131 A HA 0.745 5.064 4.320 -0.002 0.000 0.298 131 A C -2.262 175.342 177.584 0.034 0.000 1.208 131 A CA -1.230 50.843 52.037 0.060 0.000 0.845 131 A CB 0.027 19.056 19.000 0.049 0.000 1.125 131 A HN 0.375 nan 8.150 nan 0.000 0.517 132 P HA 0.313 nan 4.420 nan 0.000 0.269 132 P C 0.112 177.415 177.300 0.005 0.000 1.217 132 P CA 0.142 63.246 63.100 0.007 0.000 0.783 132 P CB 0.908 32.610 31.700 0.003 0.000 0.898 133 S N -0.099 115.599 115.700 -0.002 0.000 2.790 133 S HA 0.809 5.278 4.470 -0.002 0.000 0.292 133 S C -1.187 173.409 174.600 -0.008 0.000 1.197 133 S CA -0.361 57.834 58.200 -0.008 0.000 0.851 133 S CB 0.811 64.000 63.200 -0.017 0.000 1.217 133 S HN 0.395 nan 8.310 nan 0.000 0.526 142 A N 2.087 124.880 122.820 -0.045 0.000 2.269 142 A HA 1.011 5.329 4.320 -0.002 0.000 0.319 142 A C 0.097 177.624 177.584 -0.095 0.000 1.110 142 A CA -0.545 51.461 52.037 -0.051 0.000 0.847 142 A CB 0.911 19.890 19.000 -0.036 0.000 1.161 142 A HN 1.141 nan 8.150 nan 0.000 0.497 143 A N 0.263 123.032 122.820 -0.085 0.000 2.374 143 A HA 0.706 5.025 4.320 -0.002 0.000 0.305 143 A C -0.780 176.743 177.584 -0.102 0.000 1.053 143 A CA -0.404 51.565 52.037 -0.113 0.000 0.726 143 A CB 0.716 19.683 19.000 -0.055 0.000 1.229 143 A HN 1.953 nan 8.150 nan 0.000 0.431 144 L N -0.096 121.023 121.223 -0.173 0.000 2.409 144 L HA 1.095 5.434 4.340 -0.002 0.000 0.255 144 L C 0.007 176.817 176.870 -0.100 0.000 1.027 144 L CA -0.114 54.660 54.840 -0.111 0.000 0.834 144 L CB 1.735 43.703 42.059 -0.151 0.000 1.426 144 L HN 1.321 nan 8.230 nan 0.000 0.411 145 G N -0.892 107.987 108.800 0.131 0.000 2.494 145 G HA2 0.577 4.535 3.960 -0.002 0.000 0.308 145 G HA3 0.577 4.535 3.960 -0.002 0.000 0.308 145 G C -1.904 173.262 174.900 0.444 0.000 1.263 145 G CA -0.286 45.053 45.100 0.397 0.000 0.840 145 G HN 0.840 nan 8.290 nan 0.000 0.479 146 c N -0.639 118.189 118.600 0.380 0.000 2.626 146 c HA 0.720 5.288 4.570 -0.002 0.000 0.310 146 c C -0.519 173.675 174.090 0.172 0.000 1.191 146 c CA -0.572 55.873 56.329 0.193 0.000 1.517 146 c CB 0.865 43.387 42.510 0.020 0.000 2.102 146 c HN 0.785 nan 8.230 nan 0.000 0.479 147 L N 3.415 124.733 121.223 0.158 0.000 2.264 147 L HA 0.562 4.901 4.340 -0.002 0.000 0.287 147 L C -0.358 176.558 176.870 0.077 0.000 1.039 147 L CA 0.207 55.145 54.840 0.163 0.000 0.829 147 L CB 0.873 43.069 42.059 0.228 0.000 1.211 147 L HN 0.567 nan 8.230 nan 0.000 0.427 148 V N 5.926 125.881 119.914 0.070 0.000 2.223 148 V HA 0.242 4.360 4.120 -0.002 0.000 0.249 148 V C 0.677 176.843 176.094 0.120 0.000 1.233 148 V CA -0.327 61.973 62.300 0.001 0.000 1.131 148 V CB -0.506 31.280 31.823 -0.061 0.000 1.298 148 V HN 0.662 nan 8.190 nan 0.000 0.498 149 K N 2.046 122.465 120.400 0.032 0.000 2.098 149 K HA 0.257 4.575 4.320 -0.002 0.000 0.261 149 K C -0.027 176.652 176.600 0.132 0.000 0.987 149 K CA -0.541 55.820 56.287 0.124 0.000 0.916 149 K CB 0.771 33.374 32.500 0.171 0.000 1.039 149 K HN 0.550 nan 8.250 nan 0.000 0.455 150 D N 1.405 121.884 120.400 0.132 0.000 2.737 150 D HA -0.232 4.406 4.640 -0.002 0.000 0.238 150 D C -1.016 175.353 176.300 0.115 0.000 1.157 150 D CA 1.152 55.203 54.000 0.085 0.000 0.694 150 D CB -1.415 39.434 40.800 0.081 0.000 1.021 150 D HN 0.437 nan 8.370 nan 0.000 0.420 151 Y N -1.488 118.838 120.300 0.044 0.000 2.549 151 Y HA 0.788 5.337 4.550 -0.002 0.000 0.339 151 Y C -0.992 175.052 175.900 0.239 0.000 1.053 151 Y CA -1.747 56.338 58.100 -0.024 0.000 1.105 151 Y CB 1.577 39.852 38.460 -0.309 0.000 1.258 151 Y HN -0.051 nan 8.280 nan 0.000 0.478 152 F N 3.708 123.737 119.950 0.132 0.000 2.652 152 F HA 0.555 5.081 4.527 -0.002 0.000 0.320 152 F C -2.955 173.073 175.800 0.379 0.000 1.115 152 F CA -1.984 56.159 58.000 0.239 0.000 1.053 152 F CB 2.132 41.215 39.000 0.137 0.000 1.297 152 F HN 0.461 nan 8.300 nan 0.000 0.471 153 P HA 0.220 nan 4.420 nan 0.000 0.306 153 P C -0.788 176.447 177.300 -0.108 0.000 1.309 153 P CA -0.213 62.389 63.100 -0.829 0.000 0.759 153 P CB 0.909 32.163 31.700 -0.744 0.000 1.314 154 E N 0.022 120.032 120.200 -0.316 0.000 2.408 154 E HA 0.159 4.508 4.350 -0.002 0.000 0.259 154 E C -1.865 174.707 176.600 -0.047 0.000 1.110 154 E CA -0.768 55.540 56.400 -0.154 0.000 0.929 154 E CB -0.470 29.007 29.700 -0.371 0.000 0.971 154 E HN 0.405 nan 8.360 nan 0.000 0.438 155 P HA 0.282 nan 4.420 nan 0.000 0.292 155 P C -0.928 176.384 177.300 0.018 0.000 1.304 155 P CA -0.624 62.488 63.100 0.021 0.000 0.848 155 P CB 1.073 32.757 31.700 -0.028 0.000 1.260 156 V N -3.587 116.257 119.914 -0.117 0.000 2.914 156 V HA 0.852 4.971 4.120 -0.002 0.000 0.314 156 V C -0.334 175.683 176.094 -0.128 0.000 1.084 156 V CA -0.726 61.459 62.300 -0.191 0.000 0.963 156 V CB 1.191 32.721 31.823 -0.489 0.000 1.025 156 V HN 0.726 nan 8.190 nan 0.000 0.432 157 T N 0.534 115.023 114.554 -0.109 0.000 2.902 157 T HA 0.843 5.192 4.350 -0.002 0.000 0.283 157 T C -0.516 174.120 174.700 -0.108 0.000 1.009 157 T CA -0.734 61.316 62.100 -0.083 0.000 1.051 157 T CB 1.629 70.457 68.868 -0.066 0.000 0.999 157 T HN 1.004 nan 8.240 nan 0.000 0.474 158 V N 2.200 122.060 119.914 -0.090 0.000 2.686 158 V HA 0.792 4.910 4.120 -0.002 0.000 0.306 158 V C -0.282 175.748 176.094 -0.107 0.000 1.065 158 V CA -0.677 61.541 62.300 -0.136 0.000 0.894 158 V CB 1.892 33.646 31.823 -0.115 0.000 1.004 158 V HN 1.372 nan 8.190 nan 0.000 0.424 159 S N 2.440 118.018 115.700 -0.203 0.000 2.671 159 S HA 0.839 5.308 4.470 -0.002 0.000 0.277 159 S C -2.036 172.401 174.600 -0.272 0.000 1.165 159 S CA -0.884 57.260 58.200 -0.094 0.000 0.822 159 S CB 1.910 65.101 63.200 -0.016 0.000 1.150 159 S HN 0.517 nan 8.310 nan 0.000 0.479 160 W N 0.694 121.993 121.300 -0.001 0.000 2.785 160 W HA 0.593 5.252 4.660 -0.002 0.000 0.333 160 W C -0.398 176.145 176.519 0.041 0.000 1.062 160 W CA -0.188 57.171 57.345 0.024 0.000 1.233 160 W CB 1.065 30.536 29.460 0.019 0.000 1.413 160 W HN 0.849 nan 8.180 nan 0.000 0.489 161 N N 1.617 120.476 118.700 0.266 0.000 2.725 161 N HA -0.218 4.521 4.740 -0.002 0.000 0.251 161 N C -0.093 175.470 175.510 0.087 0.000 1.031 161 N CA 1.441 54.590 53.050 0.165 0.000 0.720 161 N CB -1.799 36.799 38.487 0.185 0.000 0.930 161 N HN 0.505 nan 8.380 nan 0.000 0.543 162 S N -1.708 114.017 115.700 0.042 0.000 3.336 162 S HA -0.076 4.393 4.470 -0.002 0.000 0.362 162 S C 1.546 176.165 174.600 0.033 0.000 0.941 162 S CA 1.886 60.095 58.200 0.015 0.000 1.297 162 S CB -1.489 61.714 63.200 0.005 0.000 0.915 162 S HN 1.482 nan 8.310 nan 0.000 0.527 163 G N 0.308 109.139 108.800 0.052 0.000 2.320 163 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.242 163 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.242 163 G C 1.002 175.942 174.900 0.067 0.000 1.033 163 G CA 0.802 45.934 45.100 0.054 0.000 0.620 163 G HN 1.754 nan 8.290 nan 0.000 0.517 164 A N -0.692 122.171 122.820 0.072 0.000 2.070 164 A HA 0.477 4.796 4.320 -0.002 0.000 0.220 164 A C 1.215 178.847 177.584 0.080 0.000 1.159 164 A CA 1.836 53.912 52.037 0.066 0.000 0.656 164 A CB -0.020 19.015 19.000 0.058 0.000 0.800 164 A HN 1.430 nan 8.150 nan 0.000 0.453 165 L N 0.059 121.354 121.223 0.120 0.000 2.343 165 L HA 0.523 4.862 4.340 -0.002 0.000 0.278 165 L C 0.636 177.559 176.870 0.089 0.000 0.996 165 L CA 0.738 55.646 54.840 0.113 0.000 0.831 165 L CB 1.833 44.002 42.059 0.183 0.000 1.232 165 L HN 0.222 nan 8.230 nan 0.000 0.413 166 T N -1.521 113.047 114.554 0.024 0.000 2.992 166 T HA 0.224 4.573 4.350 -0.002 0.000 0.255 166 T C 0.715 175.379 174.700 -0.061 0.000 0.938 166 T CA -0.008 62.092 62.100 0.001 0.000 0.895 166 T CB -0.014 68.864 68.868 0.017 0.000 1.221 166 T HN 0.399 nan 8.240 nan 0.000 0.512 167 S N 1.329 116.987 115.700 -0.069 0.000 2.549 167 S HA 0.478 4.947 4.470 -0.002 0.000 0.283 167 S C 1.406 175.898 174.600 -0.181 0.000 1.320 167 S CA 0.572 58.713 58.200 -0.099 0.000 1.058 167 S CB 0.230 63.389 63.200 -0.068 0.000 0.882 167 S HN 1.114 nan 8.310 nan 0.000 0.498 168 G N 2.101 110.764 108.800 -0.227 0.000 2.221 168 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.265 168 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.265 168 G C -0.072 174.498 174.900 -0.549 0.000 1.041 168 G CA 0.079 44.955 45.100 -0.374 0.000 0.807 168 G HN 0.682 nan 8.290 nan 0.000 0.502 169 V N 1.770 121.405 119.914 -0.465 0.000 2.394 169 V HA 0.546 4.665 4.120 -0.002 0.000 0.282 169 V C -0.139 175.717 176.094 -0.397 0.000 1.031 169 V CA -0.929 61.131 62.300 -0.401 0.000 0.881 169 V CB 1.556 33.283 31.823 -0.160 0.000 0.982 169 V HN 0.371 nan 8.190 nan 0.000 0.451 170 H N 2.227 121.156 119.070 -0.235 0.000 2.762 170 H HA 0.406 4.961 4.556 -0.002 0.000 0.310 170 H C -0.231 174.783 175.328 -0.523 0.000 1.004 170 H CA -0.563 55.231 56.048 -0.423 0.000 1.267 170 H CB 1.611 31.029 29.762 -0.573 0.000 1.437 170 H HN 0.526 nan 8.280 nan 0.000 0.498 171 T N 5.061 119.479 114.554 -0.226 0.000 2.733 171 T HA 0.291 4.640 4.350 -0.002 0.000 0.294 171 T C 0.416 175.009 174.700 -0.178 0.000 0.956 171 T CA -0.448 61.567 62.100 -0.141 0.000 0.987 171 T CB 0.005 68.874 68.868 0.002 0.000 0.920 171 T HN 0.143 nan 8.240 nan 0.000 0.470 172 F N 3.259 123.278 119.950 0.115 0.000 2.380 172 F HA 0.394 4.919 4.527 -0.002 0.000 0.325 172 F C -1.643 174.210 175.800 0.088 0.000 1.136 172 F CA -2.500 55.553 58.000 0.090 0.000 1.171 172 F CB -0.290 38.761 39.000 0.085 0.000 1.230 172 F HN 0.332 nan 8.300 nan 0.000 0.554 173 P HA 0.052 nan 4.420 nan 0.000 0.263 173 P C -0.818 176.614 177.300 0.220 0.000 1.175 173 P CA -0.058 63.163 63.100 0.202 0.000 0.761 173 P CB 0.204 32.004 31.700 0.167 0.000 0.794 174 A N 3.258 126.201 122.820 0.205 0.000 2.520 174 A HA 0.272 4.591 4.320 -0.002 0.000 0.235 174 A C -0.053 177.686 177.584 0.258 0.000 1.065 174 A CA 0.112 52.301 52.037 0.253 0.000 0.764 174 A CB -0.042 19.083 19.000 0.210 0.000 1.002 174 A HN 0.385 nan 8.150 nan 0.000 0.502 175 V N 3.269 123.339 119.914 0.259 0.000 2.495 175 V HA 0.320 4.439 4.120 -0.002 0.000 0.298 175 V C -0.156 176.015 176.094 0.130 0.000 1.031 175 V CA -0.659 61.746 62.300 0.175 0.000 0.871 175 V CB 1.378 33.257 31.823 0.093 0.000 0.988 175 V HN 0.825 nan 8.190 nan 0.000 0.432 176 L N 4.715 125.941 121.223 0.005 0.000 2.367 176 L HA 0.349 4.688 4.340 -0.002 0.000 0.275 176 L C 0.317 177.081 176.870 -0.177 0.000 1.129 176 L CA 0.796 55.447 54.840 -0.315 0.000 0.839 176 L CB 0.807 42.661 42.059 -0.341 0.000 1.133 176 L HN 0.715 nan 8.230 nan 0.000 0.453 177 Q N 2.200 121.877 119.800 -0.205 0.000 2.221 177 Q HA 0.263 4.602 4.340 -0.002 0.000 0.242 177 Q C 1.272 177.199 176.000 -0.121 0.000 0.940 177 Q CA -0.338 55.394 55.803 -0.118 0.000 0.896 177 Q CB 1.463 30.145 28.738 -0.092 0.000 1.226 177 Q HN 0.807 nan 8.270 nan 0.000 0.463 178 S N 0.565 116.217 115.700 -0.080 0.000 2.389 178 S HA -0.252 4.217 4.470 -0.002 0.000 0.231 178 S C 1.841 176.386 174.600 -0.092 0.000 1.052 178 S CA 1.966 60.122 58.200 -0.073 0.000 1.053 178 S CB -0.380 62.791 63.200 -0.050 0.000 0.886 178 S HN 0.815 nan 8.310 nan 0.000 0.456 179 S N 0.593 116.236 115.700 -0.095 0.000 2.469 179 S HA 0.118 4.586 4.470 -0.002 0.000 0.238 179 S C 1.671 176.174 174.600 -0.160 0.000 0.998 179 S CA 1.077 59.213 58.200 -0.106 0.000 0.957 179 S CB -0.739 62.411 63.200 -0.083 0.000 0.764 179 S HN 1.041 nan 8.310 nan 0.000 0.514 180 G N 0.195 108.871 108.800 -0.207 0.000 2.159 180 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.256 180 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.256 180 G C -0.164 174.495 174.900 -0.402 0.000 0.977 180 G CA 0.351 45.270 45.100 -0.302 0.000 0.652 180 G HN 0.545 nan 8.290 nan 0.000 0.531 181 L N -0.748 120.297 121.223 -0.295 0.000 2.322 181 L HA 0.781 5.119 4.340 -0.002 0.000 0.269 181 L C 0.354 177.048 176.870 -0.293 0.000 1.012 181 L CA -1.551 53.162 54.840 -0.211 0.000 0.815 181 L CB 1.160 43.157 42.059 -0.105 0.000 1.295 181 L HN 0.093 nan 8.230 nan 0.000 0.438 182 Y N -0.072 120.060 120.300 -0.279 0.000 2.403 182 Y HA 0.560 5.109 4.550 -0.002 0.000 0.323 182 Y C 0.314 175.997 175.900 -0.361 0.000 1.226 182 Y CA -0.123 57.711 58.100 -0.444 0.000 1.235 182 Y CB 2.007 39.927 38.460 -0.900 0.000 1.248 182 Y HN 0.419 nan 8.280 nan 0.000 0.489 183 S N 2.361 118.112 115.700 0.084 0.000 2.546 183 S HA 0.756 5.225 4.470 -0.002 0.000 0.272 183 S C -1.917 172.859 174.600 0.294 0.000 1.140 183 S CA -0.637 57.694 58.200 0.218 0.000 0.920 183 S CB 0.582 63.868 63.200 0.142 0.000 1.083 183 S HN 0.602 nan 8.310 nan 0.000 0.476 184 L N 1.658 123.087 121.223 0.345 0.000 2.409 184 L HA 0.954 5.293 4.340 -0.002 0.000 0.255 184 L C -0.841 176.180 176.870 0.252 0.000 1.027 184 L CA -0.392 54.621 54.840 0.288 0.000 0.834 184 L CB 1.539 43.774 42.059 0.293 0.000 1.426 184 L HN 0.455 nan 8.230 nan 0.000 0.411 185 S N 0.392 116.279 115.700 0.313 0.000 2.513 185 S HA 0.789 5.258 4.470 -0.002 0.000 0.299 185 S C -0.931 173.884 174.600 0.359 0.000 1.087 185 S CA -0.528 57.879 58.200 0.345 0.000 1.012 185 S CB 1.510 64.950 63.200 0.400 0.000 1.044 185 S HN 0.929 nan 8.310 nan 0.000 0.485 186 S N 2.312 118.183 115.700 0.284 0.000 2.502 186 S HA 0.788 5.257 4.470 -0.002 0.000 0.304 186 S C -0.697 174.121 174.600 0.363 0.000 1.097 186 S CA -0.604 57.759 58.200 0.271 0.000 1.045 186 S CB 0.542 63.918 63.200 0.293 0.000 1.019 186 S HN 0.790 nan 8.310 nan 0.000 0.481 187 V N 2.220 122.243 119.914 0.182 0.000 2.962 187 V HA 0.970 5.089 4.120 -0.002 0.000 0.313 187 V C -0.767 175.155 176.094 -0.287 0.000 1.099 187 V CA -0.754 61.568 62.300 0.036 0.000 0.971 187 V CB 1.390 33.283 31.823 0.117 0.000 1.028 187 V HN 0.757 nan 8.190 nan 0.000 0.430 188 V N 2.843 122.421 119.914 -0.560 0.000 2.789 188 V HA 0.845 4.964 4.120 -0.002 0.000 0.311 188 V C 0.088 175.870 176.094 -0.519 0.000 1.073 188 V CA 0.483 62.365 62.300 -0.696 0.000 0.921 188 V CB 2.679 33.804 31.823 -1.164 0.000 1.009 188 V HN 1.421 nan 8.190 nan 0.000 0.426 189 T N 3.380 117.692 114.554 -0.404 0.000 2.859 189 T HA 0.848 5.197 4.350 -0.002 0.000 0.281 189 T C -0.594 173.935 174.700 -0.286 0.000 1.005 189 T CA -0.397 61.531 62.100 -0.286 0.000 1.025 189 T CB 1.440 70.203 68.868 -0.176 0.000 0.977 189 T HN 1.512 nan 8.240 nan 0.000 0.458 190 V N -1.260 118.514 119.914 -0.234 0.000 3.048 190 V HA 0.684 4.803 4.120 -0.002 0.000 0.303 190 V C -3.283 172.769 176.094 -0.070 0.000 1.214 190 V CA -2.996 59.205 62.300 -0.165 0.000 0.984 190 V CB 1.441 33.118 31.823 -0.243 0.000 1.054 190 V HN 0.668 nan 8.190 nan 0.000 0.430 191 P HA 0.160 nan 4.420 nan 0.000 0.262 191 P C 0.894 178.209 177.300 0.024 0.000 1.182 191 P CA 0.463 63.565 63.100 0.002 0.000 0.761 191 P CB 0.676 32.385 31.700 0.015 0.000 0.795 192 S N 0.362 116.072 115.700 0.016 0.000 2.555 192 S HA -0.085 4.384 4.470 -0.002 0.000 0.230 192 S C 1.151 175.776 174.600 0.042 0.000 0.978 192 S CA 0.572 58.790 58.200 0.030 0.000 0.934 192 S CB -0.668 62.543 63.200 0.018 0.000 0.766 192 S HN 0.502 nan 8.310 nan 0.000 0.533 193 S N 1.504 117.225 115.700 0.035 0.000 2.803 193 S HA 0.187 4.656 4.470 -0.002 0.000 0.228 193 S C 1.225 175.848 174.600 0.038 0.000 0.953 193 S CA 0.163 58.382 58.200 0.032 0.000 0.983 193 S CB -0.396 62.815 63.200 0.019 0.000 0.784 193 S HN 0.651 nan 8.310 nan 0.000 0.498 194 S N 0.274 116.009 115.700 0.058 0.000 2.628 194 S HA 0.281 4.750 4.470 -0.002 0.000 0.246 194 S C 1.037 175.677 174.600 0.066 0.000 1.062 194 S CA -0.436 57.799 58.200 0.057 0.000 1.028 194 S CB -0.658 62.594 63.200 0.087 0.000 0.985 194 S HN 0.425 nan 8.310 nan 0.000 0.551 195 L N 2.210 123.493 121.223 0.101 0.000 2.786 195 L HA 0.182 4.521 4.340 -0.002 0.000 0.250 195 L C 2.045 178.952 176.870 0.062 0.000 1.151 195 L CA 0.544 55.453 54.840 0.114 0.000 0.910 195 L CB -0.863 41.262 42.059 0.109 0.000 1.082 195 L HN 0.575 nan 8.230 nan 0.000 0.433 196 G N 0.150 108.972 108.800 0.036 0.000 2.557 196 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.213 196 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.213 196 G C 1.071 175.967 174.900 -0.007 0.000 1.221 196 G CA 0.907 46.019 45.100 0.019 0.000 0.832 196 G HN 0.372 nan 8.290 nan 0.000 0.556 197 T N -1.479 113.059 114.554 -0.026 0.000 3.393 197 T HA 0.345 4.694 4.350 -0.002 0.000 0.298 197 T C 0.062 174.701 174.700 -0.102 0.000 1.004 197 T CA -0.377 61.692 62.100 -0.053 0.000 0.956 197 T CB 0.932 69.779 68.868 -0.035 0.000 1.182 197 T HN 0.154 nan 8.240 nan 0.000 0.497 198 Q N 2.386 122.093 119.800 -0.154 0.000 2.377 198 Q HA 0.403 4.742 4.340 -0.002 0.000 0.249 198 Q C -0.312 175.331 176.000 -0.596 0.000 1.005 198 Q CA 0.093 55.702 55.803 -0.323 0.000 0.912 198 Q CB 0.482 29.044 28.738 -0.294 0.000 1.223 198 Q HN 0.191 nan 8.270 nan 0.000 0.459 199 T N 4.590 118.884 114.554 -0.434 0.000 2.901 199 T HA 0.270 4.619 4.350 -0.002 0.000 0.301 199 T C -1.143 173.306 174.700 -0.419 0.000 1.012 199 T CA 0.311 62.221 62.100 -0.316 0.000 1.135 199 T CB 0.089 68.883 68.868 -0.123 0.000 0.936 199 T HN 0.375 nan 8.240 nan 0.000 0.539 200 Y N 3.276 123.646 120.300 0.117 0.000 2.338 200 Y HA 0.597 5.146 4.550 -0.002 0.000 0.333 200 Y C -0.011 176.048 175.900 0.265 0.000 0.968 200 Y CA -1.161 57.072 58.100 0.221 0.000 1.123 200 Y CB 1.083 39.666 38.460 0.205 0.000 1.165 200 Y HN 0.448 nan 8.280 nan 0.000 0.452 201 I N 3.740 124.560 120.570 0.417 0.000 2.499 201 I HA 0.370 4.539 4.170 -0.002 0.000 0.288 201 I C -0.766 175.241 176.117 -0.184 0.000 1.048 201 I CA -0.796 60.575 61.300 0.119 0.000 1.062 201 I CB 1.432 39.458 38.000 0.044 0.000 1.238 201 I HN 0.716 nan 8.210 nan 0.000 0.426 202 c N 3.114 121.347 118.600 -0.611 0.000 2.330 202 c HA 0.599 5.167 4.570 -0.002 0.000 0.344 202 c C -0.160 173.614 174.090 -0.527 0.000 1.273 202 c CA -0.785 54.890 56.329 -1.089 0.000 1.879 202 c CB -0.542 41.056 42.510 -1.521 0.000 2.376 202 c HN 0.796 nan 8.230 nan 0.000 0.534 203 N N 2.377 120.812 118.700 -0.441 0.000 2.485 203 N HA 0.522 5.261 4.740 -0.002 0.000 0.243 203 N C -0.999 174.372 175.510 -0.232 0.000 0.987 203 N CA -0.415 52.485 53.050 -0.250 0.000 0.940 203 N CB 1.584 39.971 38.487 -0.168 0.000 1.122 203 N HN 0.639 nan 8.380 nan 0.000 0.509 204 V N 2.279 122.076 119.914 -0.195 0.000 2.334 204 V HA 0.352 4.471 4.120 -0.002 0.000 0.281 204 V C -0.336 175.683 176.094 -0.125 0.000 1.016 204 V CA -0.773 61.421 62.300 -0.176 0.000 0.832 204 V CB 0.959 32.668 31.823 -0.191 0.000 0.999 204 V HN 0.645 nan 8.190 nan 0.000 0.439 205 N N 3.055 121.690 118.700 -0.108 0.000 2.392 205 N HA 0.301 5.040 4.740 -0.002 0.000 0.283 205 N C -0.877 174.605 175.510 -0.047 0.000 1.003 205 N CA -0.411 52.596 53.050 -0.071 0.000 0.892 205 N CB 1.045 39.490 38.487 -0.070 0.000 1.193 205 N HN 0.792 nan 8.380 nan 0.000 0.487 206 H N 3.998 122.986 119.070 -0.136 0.000 2.791 206 H HA 0.237 4.792 4.556 -0.002 0.000 0.272 206 H C 0.114 175.397 175.328 -0.075 0.000 1.188 206 H CA -0.246 55.720 56.048 -0.137 0.000 1.436 206 H CB 0.742 30.400 29.762 -0.173 0.000 1.467 206 H HN 0.583 nan 8.280 nan 0.000 0.500 207 K N 2.756 122.972 120.400 -0.305 0.000 2.103 207 K HA -0.066 4.253 4.320 -0.002 0.000 0.207 207 K C -1.012 175.417 176.600 -0.285 0.000 1.048 207 K CA 1.154 57.301 56.287 -0.233 0.000 0.930 207 K CB -0.524 31.883 32.500 -0.156 0.000 0.716 207 K HN 0.447 nan 8.250 nan 0.000 0.444 208 P HA -0.171 nan 4.420 nan 0.000 0.217 208 P C 0.879 178.104 177.300 -0.125 0.000 1.148 208 P CA 1.556 64.481 63.100 -0.293 0.000 0.834 208 P CB 0.036 31.534 31.700 -0.336 0.000 0.783 209 S N -3.362 112.290 115.700 -0.080 0.000 2.554 209 S HA 0.179 4.648 4.470 -0.002 0.000 0.226 209 S C 0.529 175.157 174.600 0.046 0.000 0.980 209 S CA -0.246 58.007 58.200 0.087 0.000 0.939 209 S CB -1.129 62.219 63.200 0.246 0.000 0.832 209 S HN 0.078 nan 8.310 nan 0.000 0.486 210 N N 0.987 119.677 118.700 -0.016 0.000 2.708 210 N HA -0.139 4.599 4.740 -0.002 0.000 0.251 210 N C -0.842 174.669 175.510 0.002 0.000 1.123 210 N CA 1.073 54.113 53.050 -0.018 0.000 0.739 210 N CB -1.763 36.718 38.487 -0.010 0.000 1.113 210 N HN 0.497 nan 8.380 nan 0.000 0.561 211 T N 0.481 115.055 114.554 0.032 0.000 2.910 211 T HA 0.383 4.732 4.350 -0.002 0.000 0.293 211 T C 0.316 175.014 174.700 -0.002 0.000 1.015 211 T CA -0.032 62.086 62.100 0.029 0.000 1.094 211 T CB 1.988 70.895 68.868 0.064 0.000 0.968 211 T HN 0.097 nan 8.240 nan 0.000 0.521 212 K N 1.614 122.001 120.400 -0.021 0.000 2.535 212 K HA 0.581 4.900 4.320 -0.002 0.000 0.250 212 K C -1.845 174.725 176.600 -0.051 0.000 0.948 212 K CA -0.639 55.623 56.287 -0.042 0.000 0.796 212 K CB 1.676 34.153 32.500 -0.039 0.000 1.216 212 K HN 0.393 nan 8.250 nan 0.000 0.432 213 V N 2.705 122.575 119.914 -0.074 0.000 2.531 213 V HA 0.337 4.456 4.120 -0.002 0.000 0.301 213 V C -1.172 174.862 176.094 -0.100 0.000 1.034 213 V CA -0.966 61.285 62.300 -0.083 0.000 0.865 213 V CB 1.833 33.594 31.823 -0.104 0.000 0.995 213 V HN 0.707 nan 8.190 nan 0.000 0.424 214 D N 3.622 123.974 120.400 -0.079 0.000 2.472 214 D HA 0.403 5.041 4.640 -0.002 0.000 0.234 214 D C -0.269 175.989 176.300 -0.070 0.000 1.088 214 D CA -0.446 53.503 54.000 -0.086 0.000 0.882 214 D CB 1.834 42.598 40.800 -0.060 0.000 1.037 214 D HN 0.368 nan 8.370 nan 0.000 0.520 215 K N 1.585 121.927 120.400 -0.096 0.000 2.213 215 K HA 0.291 4.609 4.320 -0.002 0.000 0.270 215 K C -0.455 176.135 176.600 -0.017 0.000 1.002 215 K CA -0.652 55.602 56.287 -0.054 0.000 0.868 215 K CB 0.977 33.438 32.500 -0.065 0.000 1.093 215 K HN -0.038 nan 8.250 nan 0.000 0.454 216 K N 3.080 123.500 120.400 0.033 0.000 2.312 216 K HA 0.252 4.571 4.320 -0.002 0.000 0.287 216 K C -0.990 175.682 176.600 0.121 0.000 1.062 216 K CA -0.558 55.781 56.287 0.086 0.000 0.934 216 K CB 0.733 33.274 32.500 0.067 0.000 1.027 216 K HN 0.351 nan 8.250 nan 0.000 0.478 217 V N 5.352 125.387 119.914 0.201 0.000 2.368 217 V HA 0.165 4.284 4.120 -0.002 0.000 0.266 217 V C -0.074 176.136 176.094 0.194 0.000 1.045 217 V CA -0.355 62.075 62.300 0.218 0.000 0.899 217 V CB 0.765 32.785 31.823 0.328 0.000 1.006 217 V HN 0.764 nan 8.190 nan 0.000 0.470 218 E N 5.833 126.113 120.200 0.132 0.000 2.227 218 E HA 0.427 4.775 4.350 -0.002 0.000 0.268 218 E C -2.687 173.960 176.600 0.078 0.000 0.907 218 E CA -2.230 54.232 56.400 0.103 0.000 0.786 218 E CB 2.042 31.786 29.700 0.073 0.000 1.191 218 E HN 0.388 nan 8.360 nan 0.000 0.411 219 P HA 0.031 nan 4.420 nan 0.000 0.265 219 P C -0.084 177.225 177.300 0.014 0.000 1.222 219 P CA -0.086 63.037 63.100 0.039 0.000 0.767 219 P CB 0.313 32.035 31.700 0.035 0.000 0.801 220 K N 1.306 121.707 120.400 0.001 0.000 2.706 220 K HA 0.014 4.332 4.320 -0.002 0.000 0.217 220 K C 0.508 177.069 176.600 -0.064 0.000 1.019 220 K CA 0.134 56.403 56.287 -0.029 0.000 1.181 220 K CB -0.516 31.966 32.500 -0.029 0.000 0.940 220 K HN 0.323 nan 8.250 nan 0.000 0.491 221 S N 1.795 117.466 115.700 -0.047 0.000 3.361 221 S HA -0.101 4.367 4.470 -0.002 0.000 0.396 221 S C 0.998 175.538 174.600 -0.101 0.000 1.165 221 S CA -0.386 57.781 58.200 -0.054 0.000 1.192 221 S CB -0.894 62.289 63.200 -0.028 0.000 0.843 221 S HN 0.452 nan 8.310 nan 0.000 0.528 222 C N 4.988 124.211 119.300 -0.129 0.000 2.644 222 C HA 0.535 4.994 4.460 -0.002 0.000 0.330 222 C C 0.916 175.816 174.990 -0.151 0.000 1.606 222 C CA -0.648 58.206 59.018 -0.272 0.000 2.115 222 C CB -0.675 26.918 27.740 -0.245 0.000 1.990 222 C HN 0.932 nan 8.230 nan 0.000 0.581 223 H N -1.333 117.765 119.070 0.046 0.000 2.539 223 H HA 0.315 4.869 4.556 -0.002 0.000 0.293 223 H C 0.581 176.083 175.328 0.290 0.000 1.156 223 H CA -0.025 56.101 56.048 0.130 0.000 1.012 223 H CB -0.466 29.359 29.762 0.105 0.000 1.600 223 H HN 0.714 nan 8.280 nan 0.000 0.538 224 H N -1.676 117.493 119.070 0.165 0.000 3.255 224 H HA 0.065 4.619 4.556 -0.002 0.000 0.256 224 H C 0.968 176.379 175.328 0.138 0.000 1.049 224 H CA -0.057 56.070 56.048 0.132 0.000 1.202 224 H CB 1.345 31.170 29.762 0.105 0.000 1.497 224 H HN 0.422 nan 8.280 nan 0.000 0.503 225 H N -0.978 118.221 119.070 0.216 0.000 4.634 225 H HA 0.151 4.706 4.556 -0.002 0.000 0.143 225 H C 0.782 176.252 175.328 0.237 0.000 1.374 225 H CA 0.579 56.736 56.048 0.181 0.000 1.270 225 H CB 1.170 31.024 29.762 0.154 0.000 1.619 225 H HN 0.222 nan 8.280 nan 0.000 0.354 226 H N -2.085 117.199 119.070 0.357 0.000 4.458 226 H HA 0.106 4.661 4.556 -0.002 0.000 0.108 226 H C 0.722 176.280 175.328 0.383 0.000 1.256 226 H CA 0.038 56.239 56.048 0.254 0.000 0.987 226 H CB 1.037 30.881 29.762 0.136 0.000 1.141 226 H HN 0.400 nan 8.280 nan 0.000 0.166 227 H N -1.042 118.031 119.070 0.004 0.000 4.278 227 H HA 0.182 4.737 4.556 -0.002 0.000 0.116 227 H C 0.081 175.242 175.328 -0.279 0.000 1.206 227 H CA -0.282 55.597 56.048 -0.282 0.000 0.893 227 H CB 1.409 30.962 29.762 -0.347 0.000 1.325 227 H HN 0.235 nan 8.280 nan 0.000 0.241 228 H N 0.000 119.175 119.070 0.174 0.000 2.539 228 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 228 H CA 0.000 56.094 56.048 0.077 0.000 1.023 228 H CB 0.000 29.812 29.762 0.083 0.000 1.292 228 H HN 0.000 nan 8.280 nan 0.000 0.496