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 2o7m_1_B DATA FIRST_RESID 2 DATA SEQUENCE NTKYNKEFLL YLAGFVDGDG SIIAQIKPNQ SYKFKHQLSL TFQVTQKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVRDRG SVSDYILSEI KPLHNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKIIEQ LPSAKESPDK FLEVCTWVDQ IAALNDSKTR KTTSETVRAV DATA SEQUENCE LDS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.466 175.510 -0.073 0.000 1.280 2 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 2 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 3 T N 1.745 116.224 114.554 -0.124 0.000 2.908 3 T HA 0.090 4.440 4.350 0.000 0.000 0.301 3 T C 0.234 174.664 174.700 -0.450 0.000 1.019 3 T CA 0.442 62.364 62.100 -0.295 0.000 1.152 3 T CB 1.089 69.733 68.868 -0.374 0.000 0.966 3 T HN 0.298 nan 8.240 nan 0.000 0.540 4 K N 2.889 123.065 120.400 -0.373 0.000 2.265 4 K HA 0.374 4.694 4.320 0.000 0.000 0.267 4 K C -1.368 175.044 176.600 -0.314 0.000 0.994 4 K CA -0.591 55.532 56.287 -0.274 0.000 0.860 4 K CB 0.477 32.916 32.500 -0.102 0.000 1.099 4 K HN 0.453 nan 8.250 nan 0.000 0.448 5 Y N 2.122 122.484 120.300 0.102 0.000 2.320 5 Y HA 0.220 4.770 4.550 0.000 0.000 0.324 5 Y C 0.548 176.527 175.900 0.131 0.000 1.190 5 Y CA -0.758 57.416 58.100 0.123 0.000 1.215 5 Y CB 0.904 39.545 38.460 0.301 0.000 1.221 5 Y HN 0.686 nan 8.280 nan 0.000 0.486 6 N N 1.777 120.641 118.700 0.273 0.000 2.483 6 N HA -0.020 4.720 4.740 0.000 0.000 0.264 6 N C 1.014 176.661 175.510 0.229 0.000 1.197 6 N CA -0.003 53.159 53.050 0.187 0.000 0.927 6 N CB 0.733 39.292 38.487 0.119 0.000 1.065 6 N HN 0.720 nan 8.380 nan 0.000 0.461 7 K N 2.868 123.342 120.400 0.123 0.000 2.097 7 K HA -0.159 4.161 4.320 0.000 0.000 0.206 7 K C 0.827 177.365 176.600 -0.103 0.000 1.049 7 K CA 1.340 57.634 56.287 0.012 0.000 0.933 7 K CB 0.061 32.573 32.500 0.019 0.000 0.717 7 K HN 0.688 nan 8.250 nan 0.000 0.442 8 E N -0.102 120.096 120.200 -0.004 0.000 2.110 8 E HA -0.201 4.149 4.350 0.000 0.000 0.193 8 E C 1.864 178.500 176.600 0.059 0.000 0.988 8 E CA 1.180 57.577 56.400 -0.006 0.000 0.804 8 E CB -0.258 29.461 29.700 0.032 0.000 0.745 8 E HN 0.369 nan 8.360 nan 0.000 0.458 9 F N 1.798 121.733 119.950 -0.025 0.000 2.126 9 F HA -0.190 4.337 4.527 0.000 0.000 0.299 9 F C 1.953 177.769 175.800 0.027 0.000 1.096 9 F CA 1.278 59.285 58.000 0.011 0.000 1.255 9 F CB -0.178 38.830 39.000 0.014 0.000 0.997 9 F HN -0.109 nan 8.300 nan 0.000 0.479 10 L N -0.223 120.920 121.223 -0.134 0.000 2.083 10 L HA -0.221 4.119 4.340 0.000 0.000 0.209 10 L C 2.534 179.167 176.870 -0.395 0.000 1.083 10 L CA 1.105 55.757 54.840 -0.312 0.000 0.752 10 L CB -0.704 41.280 42.059 -0.125 0.000 0.899 10 L HN 0.263 nan 8.230 nan 0.000 0.433 11 L N -1.567 119.364 121.223 -0.486 0.000 2.027 11 L HA -0.272 4.068 4.340 0.000 0.000 0.206 11 L C 2.604 179.389 176.870 -0.142 0.000 1.074 11 L CA 1.476 56.069 54.840 -0.411 0.000 0.745 11 L CB -0.557 41.295 42.059 -0.345 0.000 0.898 11 L HN 0.211 nan 8.230 nan 0.000 0.433 12 Y N -0.065 120.130 120.300 -0.175 0.000 2.145 12 Y HA -0.299 4.251 4.550 0.000 0.000 0.286 12 Y C 2.330 178.201 175.900 -0.049 0.000 1.145 12 Y CA 1.653 59.712 58.100 -0.067 0.000 1.148 12 Y CB -0.135 38.306 38.460 -0.032 0.000 0.981 12 Y HN 0.051 nan 8.280 nan 0.000 0.507 13 L N 0.762 121.930 121.223 -0.091 0.000 2.093 13 L HA -0.043 4.298 4.340 0.000 0.000 0.208 13 L C 2.492 179.337 176.870 -0.042 0.000 1.085 13 L CA 1.971 56.732 54.840 -0.131 0.000 0.755 13 L CB -1.396 40.392 42.059 -0.451 0.000 0.904 13 L HN 0.326 nan 8.230 nan 0.000 0.435 14 A N -0.548 122.223 122.820 -0.082 0.000 1.883 14 A HA -0.136 4.184 4.320 0.000 0.000 0.217 14 A C 2.360 179.939 177.584 -0.007 0.000 1.186 14 A CA 1.750 53.785 52.037 -0.005 0.000 0.624 14 A CB -1.598 17.432 19.000 0.050 0.000 0.822 14 A HN 0.509 nan 8.150 nan 0.000 0.444 15 G N -1.606 107.151 108.800 -0.072 0.000 2.418 15 G HA2 -0.230 3.731 3.960 0.000 0.000 0.217 15 G HA3 -0.230 3.731 3.960 0.000 0.000 0.217 15 G C 1.492 176.313 174.900 -0.132 0.000 1.158 15 G CA 1.079 46.115 45.100 -0.105 0.000 0.771 15 G HN 0.481 nan 8.290 nan 0.000 0.545 16 F N 1.005 120.789 119.950 -0.278 0.000 2.095 16 F HA -0.127 4.400 4.527 0.000 0.000 0.298 16 F C 2.753 178.514 175.800 -0.064 0.000 1.104 16 F CA 1.504 59.377 58.000 -0.211 0.000 1.232 16 F CB -0.069 38.812 39.000 -0.198 0.000 0.987 16 F HN 0.013 nan 8.300 nan 0.000 0.475 17 V N 0.122 120.203 119.914 0.277 0.000 2.295 17 V HA -0.300 3.820 4.120 0.000 0.000 0.246 17 V C 2.010 178.155 176.094 0.084 0.000 1.049 17 V CA 2.177 64.633 62.300 0.259 0.000 1.024 17 V CB -0.671 31.381 31.823 0.382 0.000 0.648 17 V HN 0.279 nan 8.190 nan 0.000 0.447 18 D N 0.562 120.975 120.400 0.023 0.000 2.144 18 D HA -0.115 4.525 4.640 0.000 0.000 0.199 18 D C 2.177 178.434 176.300 -0.072 0.000 0.984 18 D CA 1.665 55.653 54.000 -0.019 0.000 0.834 18 D CB -0.501 40.280 40.800 -0.031 0.000 0.955 18 D HN 0.469 nan 8.370 nan 0.000 0.465 19 G N -0.551 108.162 108.800 -0.145 0.000 2.394 19 G HA2 -0.186 3.774 3.960 0.000 0.000 0.215 19 G HA3 -0.186 3.774 3.960 0.000 0.000 0.215 19 G C 1.039 175.805 174.900 -0.223 0.000 1.165 19 G CA 0.898 45.868 45.100 -0.218 0.000 0.784 19 G HN 0.192 nan 8.290 nan 0.000 0.535 20 D N -1.672 118.583 120.400 -0.241 0.000 2.583 20 D HA 0.219 4.859 4.640 0.000 0.000 0.282 20 D C 0.863 177.141 176.300 -0.036 0.000 1.485 20 D CA 0.271 54.165 54.000 -0.178 0.000 0.834 20 D CB 0.150 40.760 40.800 -0.317 0.000 1.258 20 D HN 0.281 nan 8.370 nan 0.000 0.470 21 G N -0.716 108.106 108.800 0.036 0.000 2.511 21 G HA2 0.578 4.538 3.960 0.000 0.000 0.316 21 G HA3 0.578 4.538 3.960 0.000 0.000 0.316 21 G C -0.527 174.364 174.900 -0.015 0.000 1.210 21 G CA -0.349 44.773 45.100 0.038 0.000 0.969 21 G HN 0.052 nan 8.290 nan 0.000 0.492 22 S N -0.747 114.894 115.700 -0.098 0.000 2.557 22 S HA 0.521 4.991 4.470 0.000 0.000 0.291 22 S C -0.646 173.963 174.600 0.015 0.000 1.116 22 S CA -0.318 57.856 58.200 -0.042 0.000 0.992 22 S CB 1.248 64.407 63.200 -0.068 0.000 1.028 22 S HN 0.435 nan 8.310 nan 0.000 0.484 23 I N 4.126 124.753 120.570 0.096 0.000 2.382 23 I HA 0.499 4.669 4.170 0.000 0.000 0.285 23 I C -0.856 175.313 176.117 0.086 0.000 1.007 23 I CA -0.267 61.128 61.300 0.158 0.000 1.142 23 I CB 0.927 39.036 38.000 0.182 0.000 1.289 23 I HN 0.406 nan 8.210 nan 0.000 0.453 24 I N 4.969 125.586 120.570 0.078 0.000 2.608 24 I HA 0.718 4.888 4.170 0.000 0.000 0.295 24 I C -0.318 175.833 176.117 0.058 0.000 1.049 24 I CA -0.622 60.708 61.300 0.050 0.000 1.063 24 I CB 2.357 40.374 38.000 0.027 0.000 1.248 24 I HN 0.586 nan 8.210 nan 0.000 0.424 25 A N 5.491 128.339 122.820 0.047 0.000 2.401 25 A HA 0.845 5.166 4.320 0.000 0.000 0.310 25 A C -1.146 176.457 177.584 0.031 0.000 1.075 25 A CA -0.476 51.590 52.037 0.048 0.000 0.746 25 A CB 1.958 20.990 19.000 0.053 0.000 1.277 25 A HN 0.722 nan 8.150 nan 0.000 0.425 26 Q N 0.735 120.552 119.800 0.029 0.000 2.379 26 Q HA 0.553 4.893 4.340 0.000 0.000 0.278 26 Q C -1.534 174.477 176.000 0.018 0.000 1.068 26 Q CA -0.736 55.079 55.803 0.020 0.000 0.816 26 Q CB 2.631 31.384 28.738 0.026 0.000 1.387 26 Q HN 0.603 nan 8.270 nan 0.000 0.413 27 I N 2.172 122.751 120.570 0.016 0.000 2.418 27 I HA 0.437 4.607 4.170 0.000 0.000 0.287 27 I C -0.639 175.533 176.117 0.090 0.000 1.008 27 I CA -0.446 60.879 61.300 0.042 0.000 1.104 27 I CB 1.448 39.434 38.000 -0.023 0.000 1.264 27 I HN 0.506 nan 8.210 nan 0.000 0.438 28 K N 6.769 127.238 120.400 0.114 0.000 2.375 28 K HA 0.549 4.869 4.320 0.000 0.000 0.249 28 K C -2.656 174.022 176.600 0.129 0.000 0.942 28 K CA -1.798 54.555 56.287 0.109 0.000 0.806 28 K CB 2.360 34.888 32.500 0.047 0.000 1.227 28 K HN 0.181 nan 8.250 nan 0.000 0.430 29 P HA 0.001 nan 4.420 nan 0.000 0.268 29 P C -1.014 176.224 177.300 -0.104 0.000 1.204 29 P CA 0.032 63.046 63.100 -0.144 0.000 0.768 29 P CB 0.367 32.010 31.700 -0.096 0.000 0.842 30 N N 2.632 121.247 118.700 -0.142 0.000 2.655 30 N HA 0.027 4.767 4.740 0.000 0.000 0.277 30 N C 0.557 176.085 175.510 0.029 0.000 1.177 30 N CA -0.255 52.791 53.050 -0.007 0.000 0.882 30 N CB 1.054 39.572 38.487 0.053 0.000 1.481 30 N HN 0.062 nan 8.380 nan 0.000 0.547 31 Q N 0.857 120.660 119.800 0.005 0.000 2.291 31 Q HA -0.010 4.330 4.340 0.000 0.000 0.206 31 Q C 1.239 177.247 176.000 0.014 0.000 0.976 31 Q CA 1.139 56.940 55.803 -0.004 0.000 0.875 31 Q CB -0.141 28.587 28.738 -0.016 0.000 0.927 31 Q HN 0.608 nan 8.270 nan 0.000 0.450 32 S N -0.323 115.407 115.700 0.049 0.000 2.447 32 S HA -0.071 4.399 4.470 0.000 0.000 0.233 32 S C 0.305 174.840 174.600 -0.109 0.000 1.006 32 S CA 0.447 58.630 58.200 -0.028 0.000 0.957 32 S CB -0.196 62.979 63.200 -0.041 0.000 0.773 32 S HN 0.284 nan 8.310 nan 0.000 0.507 33 Y N 1.895 122.142 120.300 -0.088 0.000 2.307 33 Y HA 0.302 4.852 4.550 0.000 0.000 0.324 33 Y C 1.490 177.260 175.900 -0.215 0.000 1.238 33 Y CA -1.106 56.917 58.100 -0.127 0.000 1.280 33 Y CB 0.626 39.037 38.460 -0.081 0.000 1.248 33 Y HN -0.145 nan 8.280 nan 0.000 0.508 34 K N 1.080 121.333 120.400 -0.246 0.000 2.152 34 K HA -0.155 4.165 4.320 0.000 0.000 0.206 34 K C 0.216 176.477 176.600 -0.565 0.000 1.048 34 K CA 1.735 57.716 56.287 -0.510 0.000 0.933 34 K CB -0.102 31.891 32.500 -0.846 0.000 0.721 34 K HN 0.609 nan 8.250 nan 0.000 0.447 35 F N 0.949 120.799 119.950 -0.168 0.000 2.647 35 F HA 0.286 4.813 4.527 0.000 0.000 0.300 35 F C 0.114 175.918 175.800 0.008 0.000 1.106 35 F CA -0.421 57.467 58.000 -0.187 0.000 1.313 35 F CB 0.802 39.485 39.000 -0.528 0.000 1.007 35 F HN -0.104 nan 8.300 nan 0.000 0.536 36 K N -0.678 119.784 120.400 0.104 0.000 3.407 36 K HA -0.253 4.067 4.320 0.000 0.000 0.312 36 K C -0.955 175.510 176.600 -0.225 0.000 1.302 36 K CA 0.834 57.115 56.287 -0.011 0.000 0.931 36 K CB -2.480 29.997 32.500 -0.040 0.000 1.257 36 K HN 0.486 nan 8.250 nan 0.000 0.454 37 H N -0.236 118.877 119.070 0.072 0.000 2.930 37 H HA 0.422 4.978 4.556 0.000 0.000 0.371 37 H C -0.089 175.183 175.328 -0.093 0.000 1.169 37 H CA -0.810 55.285 56.048 0.077 0.000 1.157 37 H CB 1.589 31.506 29.762 0.260 0.000 1.789 37 H HN 0.192 nan 8.280 nan 0.000 0.547 38 Q N 1.968 121.692 119.800 -0.128 0.000 2.337 38 Q HA 0.522 4.862 4.340 0.000 0.000 0.266 38 Q C -1.376 174.580 176.000 -0.073 0.000 1.023 38 Q CA -1.256 54.272 55.803 -0.459 0.000 0.829 38 Q CB 2.563 30.733 28.738 -0.947 0.000 1.306 38 Q HN 0.493 nan 8.270 nan 0.000 0.449 39 L N 2.029 123.263 121.223 0.018 0.000 2.349 39 L HA 0.472 4.812 4.340 0.000 0.000 0.275 39 L C -1.010 175.887 176.870 0.045 0.000 1.115 39 L CA 0.493 55.368 54.840 0.057 0.000 0.820 39 L CB 1.568 43.693 42.059 0.110 0.000 1.135 39 L HN 0.783 nan 8.230 nan 0.000 0.445 40 S N 5.326 121.055 115.700 0.048 0.000 2.521 40 S HA 0.751 5.221 4.470 0.000 0.000 0.295 40 S C -0.894 173.748 174.600 0.069 0.000 1.098 40 S CA -0.539 57.697 58.200 0.060 0.000 0.999 40 S CB 1.315 64.544 63.200 0.048 0.000 1.034 40 S HN 0.540 nan 8.310 nan 0.000 0.483 41 L N 2.359 123.633 121.223 0.086 0.000 2.386 41 L HA 0.721 5.061 4.340 0.000 0.000 0.271 41 L C -0.699 176.233 176.870 0.102 0.000 0.993 41 L CA -0.485 54.413 54.840 0.096 0.000 0.819 41 L CB 2.475 44.602 42.059 0.113 0.000 1.294 41 L HN 0.572 nan 8.230 nan 0.000 0.414 42 T N 1.818 116.436 114.554 0.107 0.000 3.237 42 T HA 0.308 4.658 4.350 0.000 0.000 0.319 42 T C -1.127 173.663 174.700 0.150 0.000 1.037 42 T CA -0.427 61.726 62.100 0.090 0.000 1.048 42 T CB 1.205 70.089 68.868 0.027 0.000 1.081 42 T HN 0.278 nan 8.240 nan 0.000 0.455 43 F N 3.586 123.556 119.950 0.033 0.000 2.410 43 F HA 0.664 5.191 4.527 0.000 0.000 0.349 43 F C 0.048 175.857 175.800 0.014 0.000 1.117 43 F CA -0.438 57.609 58.000 0.078 0.000 1.104 43 F CB 1.020 40.125 39.000 0.175 0.000 1.122 43 F HN 0.542 nan 8.300 nan 0.000 0.483 44 Q N 5.371 124.732 119.800 -0.731 0.000 2.331 44 Q HA 0.679 5.019 4.340 0.000 0.000 0.272 44 Q C -2.213 173.468 176.000 -0.532 0.000 1.062 44 Q CA -0.827 54.670 55.803 -0.509 0.000 0.806 44 Q CB 2.426 31.014 28.738 -0.250 0.000 1.312 44 Q HN 0.634 nan 8.270 nan 0.000 0.431 45 V N 2.550 122.299 119.914 -0.274 0.000 2.656 45 V HA 0.578 4.698 4.120 0.000 0.000 0.307 45 V C -0.693 175.402 176.094 0.001 0.000 1.051 45 V CA -0.438 61.816 62.300 -0.076 0.000 0.893 45 V CB 2.329 34.138 31.823 -0.022 0.000 0.999 45 V HN 0.882 nan 8.190 nan 0.000 0.426 46 T N 4.618 119.195 114.554 0.038 0.000 2.841 46 T HA 0.655 5.005 4.350 0.000 0.000 0.283 46 T C -0.934 173.785 174.700 0.032 0.000 1.000 46 T CA -0.580 61.529 62.100 0.015 0.000 0.977 46 T CB 1.687 70.548 68.868 -0.013 0.000 0.979 46 T HN 0.565 nan 8.240 nan 0.000 0.446 47 Q N 1.168 120.969 119.800 0.003 0.000 2.501 47 Q HA 0.409 4.749 4.340 0.000 0.000 0.288 47 Q C -0.750 175.231 176.000 -0.031 0.000 1.051 47 Q CA -0.899 54.887 55.803 -0.029 0.000 0.788 47 Q CB 2.481 31.172 28.738 -0.079 0.000 1.469 47 Q HN 0.529 nan 8.270 nan 0.000 0.416 48 K N 0.249 120.626 120.400 -0.038 0.000 2.414 48 K HA 0.074 4.394 4.320 0.000 0.000 0.272 48 K C 1.078 177.670 176.600 -0.014 0.000 0.993 48 K CA 0.244 56.519 56.287 -0.019 0.000 0.964 48 K CB 0.467 32.958 32.500 -0.014 0.000 0.925 48 K HN 0.491 nan 8.250 nan 0.000 0.487 49 T N 2.038 116.596 114.554 0.006 0.000 2.822 49 T HA -0.170 4.180 4.350 0.000 0.000 0.270 49 T C 1.699 176.424 174.700 0.042 0.000 1.064 49 T CA 1.394 63.507 62.100 0.021 0.000 1.131 49 T CB -0.084 68.800 68.868 0.027 0.000 0.858 49 T HN 0.621 nan 8.240 nan 0.000 0.483 50 Q N 0.826 120.655 119.800 0.048 0.000 2.364 50 Q HA -0.048 4.292 4.340 0.000 0.000 0.207 50 Q C 1.238 177.318 176.000 0.134 0.000 0.970 50 Q CA 1.152 57.011 55.803 0.095 0.000 0.888 50 Q CB -0.257 28.534 28.738 0.088 0.000 0.951 50 Q HN 0.385 nan 8.270 nan 0.000 0.469 51 R N 0.846 121.347 120.500 0.002 0.000 2.694 51 R HA 0.216 4.556 4.340 0.000 0.000 0.334 51 R C 1.704 177.778 176.300 -0.377 0.000 1.143 51 R CA -0.129 55.821 56.100 -0.250 0.000 1.073 51 R CB 0.242 30.358 30.300 -0.307 0.000 1.366 51 R HN 0.229 nan 8.270 nan 0.000 0.577 52 R N 1.257 121.691 120.500 -0.109 0.000 2.152 52 R HA -0.132 4.208 4.340 0.000 0.000 0.232 52 R C 1.512 177.799 176.300 -0.022 0.000 1.117 52 R CA 1.467 57.538 56.100 -0.047 0.000 0.981 52 R CB -0.188 30.133 30.300 0.036 0.000 0.870 52 R HN 0.520 nan 8.270 nan 0.000 0.451 53 W N 0.026 121.382 121.300 0.093 0.000 2.313 53 W HA -0.270 4.390 4.660 0.000 0.000 0.293 53 W C 1.335 177.911 176.519 0.096 0.000 1.216 53 W CA 0.496 57.888 57.345 0.079 0.000 1.223 53 W CB -1.165 28.337 29.460 0.070 0.000 1.138 53 W HN 0.088 nan 8.180 nan 0.000 0.535 54 F N 1.908 121.333 119.950 -0.875 0.000 2.234 54 F HA -0.068 4.459 4.527 0.000 0.000 0.299 54 F C 2.383 177.969 175.800 -0.356 0.000 1.087 54 F CA 1.910 59.449 58.000 -0.769 0.000 1.340 54 F CB -0.461 37.916 39.000 -1.038 0.000 1.031 54 F HN -0.258 nan 8.300 nan 0.000 0.500 55 L N -0.371 120.774 121.223 -0.131 0.000 2.044 55 L HA -0.158 4.182 4.340 0.000 0.000 0.205 55 L C 2.112 178.929 176.870 -0.089 0.000 1.075 55 L CA 1.148 55.922 54.840 -0.110 0.000 0.747 55 L CB -0.861 41.208 42.059 0.016 0.000 0.903 55 L HN 0.023 nan 8.230 nan 0.000 0.435 56 D N 0.433 120.830 120.400 -0.005 0.000 2.144 56 D HA -0.203 4.437 4.640 0.000 0.000 0.199 56 D C 2.088 178.377 176.300 -0.017 0.000 0.984 56 D CA 1.159 55.179 54.000 0.035 0.000 0.834 56 D CB 0.042 40.895 40.800 0.088 0.000 0.955 56 D HN 0.255 nan 8.370 nan 0.000 0.465 57 K N 0.718 121.091 120.400 -0.044 0.000 2.057 57 K HA -0.093 4.227 4.320 0.000 0.000 0.207 57 K C 2.348 178.811 176.600 -0.229 0.000 1.049 57 K CA 0.571 56.800 56.287 -0.096 0.000 0.931 57 K CB -0.116 32.352 32.500 -0.054 0.000 0.714 57 K HN 0.069 nan 8.250 nan 0.000 0.440 58 L N 0.453 121.433 121.223 -0.405 0.000 2.042 58 L HA -0.222 4.118 4.340 0.000 0.000 0.210 58 L C 2.310 178.923 176.870 -0.428 0.000 1.076 58 L CA 1.022 55.539 54.840 -0.538 0.000 0.749 58 L CB -0.393 41.092 42.059 -0.956 0.000 0.893 58 L HN 0.077 nan 8.230 nan 0.000 0.432 59 V N -0.204 119.574 119.914 -0.227 0.000 2.332 59 V HA -0.334 3.786 4.120 0.000 0.000 0.248 59 V C 2.256 178.343 176.094 -0.012 0.000 1.055 59 V CA 2.155 64.477 62.300 0.037 0.000 1.038 59 V CB -0.502 31.405 31.823 0.140 0.000 0.651 59 V HN 0.500 nan 8.190 nan 0.000 0.450 60 D N -0.192 120.179 120.400 -0.049 0.000 2.117 60 D HA -0.190 4.450 4.640 0.000 0.000 0.198 60 D C 2.164 178.412 176.300 -0.087 0.000 0.982 60 D CA 1.582 55.555 54.000 -0.045 0.000 0.828 60 D CB 0.017 40.791 40.800 -0.044 0.000 0.967 60 D HN 0.519 nan 8.370 nan 0.000 0.464 61 E N -0.079 120.025 120.200 -0.159 0.000 2.072 61 E HA -0.016 4.334 4.350 0.000 0.000 0.190 61 E C 2.163 178.633 176.600 -0.217 0.000 0.982 61 E CA 0.902 57.142 56.400 -0.267 0.000 0.803 61 E CB -0.302 29.162 29.700 -0.394 0.000 0.755 61 E HN 0.385 nan 8.360 nan 0.000 0.453 62 I N -0.842 119.639 120.570 -0.149 0.000 2.716 62 I HA 0.096 4.266 4.170 0.000 0.000 0.259 62 I C 1.716 177.925 176.117 0.152 0.000 1.172 62 I CA 0.750 62.025 61.300 -0.042 0.000 1.478 62 I CB -0.118 37.733 38.000 -0.248 0.000 1.104 62 I HN 0.436 nan 8.210 nan 0.000 0.439 63 G N 1.451 110.295 108.800 0.074 0.000 2.176 63 G HA2 -0.229 3.731 3.960 0.000 0.000 0.253 63 G HA3 -0.229 3.731 3.960 0.000 0.000 0.253 63 G C 0.329 175.292 174.900 0.105 0.000 0.979 63 G CA 0.248 45.399 45.100 0.086 0.000 0.641 63 G HN 0.403 nan 8.290 nan 0.000 0.530 64 V N -3.906 116.089 119.914 0.135 0.000 3.232 64 V HA 1.022 5.142 4.120 0.000 0.000 0.303 64 V C 0.715 176.928 176.094 0.197 0.000 1.311 64 V CA -0.017 62.370 62.300 0.145 0.000 1.061 64 V CB 1.235 33.138 31.823 0.134 0.000 1.085 64 V HN 2.277 nan 8.190 nan 0.000 0.447 65 G N 0.513 109.400 108.800 0.144 0.000 2.655 65 G HA2 0.333 4.293 3.960 0.000 0.000 0.680 65 G HA3 0.333 4.293 3.960 0.000 0.000 0.680 65 G C -1.325 173.640 174.900 0.107 0.000 1.302 65 G CA 0.282 45.380 45.100 -0.004 0.000 0.872 65 G HN 2.627 nan 8.290 nan 0.000 0.540 66 Y N -3.466 116.710 120.300 -0.206 0.000 2.655 66 Y HA 0.780 5.330 4.550 0.000 0.000 0.336 66 Y C -0.351 175.519 175.900 -0.051 0.000 1.154 66 Y CA -1.554 56.514 58.100 -0.053 0.000 1.055 66 Y CB 1.154 39.586 38.460 -0.046 0.000 1.295 66 Y HN 0.787 nan 8.280 nan 0.000 0.465 67 V N 2.741 122.718 119.914 0.106 0.000 2.483 67 V HA 0.640 4.760 4.120 0.000 0.000 0.295 67 V C -0.477 175.687 176.094 0.117 0.000 1.035 67 V CA -0.821 61.504 62.300 0.042 0.000 0.896 67 V CB 1.386 33.267 31.823 0.095 0.000 0.986 67 V HN 0.870 nan 8.190 nan 0.000 0.447 68 R N 1.445 121.971 120.500 0.043 0.000 2.686 68 R HA 0.751 5.091 4.340 0.000 0.000 0.286 68 R C -1.511 174.819 176.300 0.051 0.000 0.969 68 R CA -0.873 55.288 56.100 0.101 0.000 0.898 68 R CB 1.770 32.159 30.300 0.148 0.000 1.183 68 R HN 0.456 nan 8.270 nan 0.000 0.456 69 D N 1.144 121.577 120.400 0.056 0.000 2.255 69 D HA 0.286 4.926 4.640 0.000 0.000 0.249 69 D C -0.215 176.103 176.300 0.031 0.000 1.078 69 D CA -0.286 53.737 54.000 0.038 0.000 0.896 69 D CB 1.134 41.958 40.800 0.040 0.000 1.194 69 D HN 0.424 nan 8.370 nan 0.000 0.429 70 R N 1.781 122.294 120.500 0.021 0.000 2.718 70 R HA 0.392 4.732 4.340 0.000 0.000 0.307 70 R C 0.611 176.919 176.300 0.013 0.000 1.244 70 R CA -0.267 55.842 56.100 0.016 0.000 1.348 70 R CB 0.869 31.175 30.300 0.010 0.000 1.304 70 R HN 0.727 nan 8.270 nan 0.000 0.663 71 G N 1.125 109.935 108.800 0.017 0.000 2.779 71 G HA2 -0.433 3.527 3.960 0.000 0.000 0.284 71 G HA3 -0.433 3.527 3.960 0.000 0.000 0.284 71 G C 0.811 175.720 174.900 0.015 0.000 1.326 71 G CA 0.550 45.659 45.100 0.015 0.000 0.983 71 G HN 0.418 nan 8.290 nan 0.000 0.555 72 S N 0.461 116.167 115.700 0.011 0.000 2.527 72 S HA 0.458 4.928 4.470 0.000 0.000 0.222 72 S C 1.057 175.661 174.600 0.007 0.000 0.985 72 S CA 1.476 59.682 58.200 0.010 0.000 0.921 72 S CB -0.206 62.998 63.200 0.007 0.000 0.772 72 S HN 2.164 nan 8.310 nan 0.000 0.529 73 V N -1.989 117.928 119.914 0.005 0.000 3.046 73 V HA 0.913 5.033 4.120 0.000 0.000 0.316 73 V C -0.644 175.452 176.094 0.004 0.000 1.104 73 V CA -0.778 61.522 62.300 0.000 0.000 1.006 73 V CB 1.799 33.618 31.823 -0.006 0.000 1.058 73 V HN 0.187 nan 8.190 nan 0.000 0.440 74 S N 1.061 116.761 115.700 0.001 0.000 2.599 74 S HA 0.687 5.157 4.470 0.000 0.000 0.287 74 S C -1.584 173.012 174.600 -0.007 0.000 1.105 74 S CA -0.769 57.433 58.200 0.004 0.000 0.899 74 S CB 1.775 64.984 63.200 0.016 0.000 1.100 74 S HN 0.940 nan 8.310 nan 0.000 0.482 75 D N 0.869 121.255 120.400 -0.023 0.000 2.481 75 D HA 0.259 4.899 4.640 0.000 0.000 0.244 75 D C -1.281 174.981 176.300 -0.063 0.000 1.057 75 D CA -0.310 53.659 54.000 -0.052 0.000 0.848 75 D CB 1.662 42.396 40.800 -0.110 0.000 1.388 75 D HN 0.514 nan 8.370 nan 0.000 0.475 76 Y N 1.970 122.163 120.300 -0.178 0.000 2.316 76 Y HA 0.331 4.881 4.550 0.000 0.000 0.331 76 Y C -0.890 174.822 175.900 -0.313 0.000 1.083 76 Y CA -0.273 57.689 58.100 -0.231 0.000 1.206 76 Y CB 0.476 38.829 38.460 -0.178 0.000 1.195 76 Y HN 0.177 nan 8.280 nan 0.000 0.497 77 I N 8.192 128.056 120.570 -1.177 0.000 2.436 77 I HA 0.275 4.445 4.170 0.000 0.000 0.289 77 I C -1.394 174.123 176.117 -0.999 0.000 1.010 77 I CA -0.946 59.774 61.300 -0.967 0.000 1.098 77 I CB 1.371 38.750 38.000 -1.034 0.000 1.266 77 I HN 0.536 nan 8.210 nan 0.000 0.434 78 L N 6.780 127.713 121.223 -0.483 0.000 2.343 78 L HA 0.515 4.855 4.340 0.000 0.000 0.278 78 L C 0.482 177.360 176.870 0.014 0.000 0.996 78 L CA 0.318 55.048 54.840 -0.184 0.000 0.831 78 L CB 1.651 43.721 42.059 0.017 0.000 1.232 78 L HN 0.655 nan 8.230 nan 0.000 0.413 79 S N 1.187 116.925 115.700 0.064 0.000 2.787 79 S HA 0.341 4.811 4.470 0.000 0.000 0.255 79 S C 0.144 174.817 174.600 0.121 0.000 1.051 79 S CA -0.452 57.812 58.200 0.106 0.000 1.124 79 S CB -0.197 63.068 63.200 0.108 0.000 1.104 79 S HN 0.653 nan 8.310 nan 0.000 0.623 80 E N 1.293 121.565 120.200 0.120 0.000 2.324 80 E HA 0.306 4.656 4.350 0.000 0.000 0.271 80 E C 0.454 177.133 176.600 0.132 0.000 1.028 80 E CA -0.180 56.290 56.400 0.117 0.000 0.890 80 E CB 0.850 30.615 29.700 0.108 0.000 1.004 80 E HN 0.294 nan 8.360 nan 0.000 0.431 81 I N 3.299 123.946 120.570 0.129 0.000 2.179 81 I HA -0.306 3.864 4.170 0.000 0.000 0.242 81 I C 2.410 178.627 176.117 0.165 0.000 1.088 81 I CA 1.404 62.792 61.300 0.146 0.000 1.357 81 I CB -0.118 37.962 38.000 0.132 0.000 1.051 81 I HN 0.518 nan 8.210 nan 0.000 0.409 82 K N 0.489 120.970 120.400 0.135 0.000 2.001 82 K HA -0.117 4.203 4.320 0.000 0.000 0.208 82 K C -0.628 176.077 176.600 0.176 0.000 1.048 82 K CA 1.337 57.703 56.287 0.131 0.000 0.932 82 K CB -0.794 31.758 32.500 0.086 0.000 0.715 82 K HN 0.165 nan 8.250 nan 0.000 0.437 83 P HA -0.160 nan 4.420 nan 0.000 0.217 83 P C 1.300 178.751 177.300 0.251 0.000 1.150 83 P CA 0.828 64.048 63.100 0.200 0.000 0.832 83 P CB 0.022 31.821 31.700 0.165 0.000 0.787 84 L N -0.519 120.838 121.223 0.223 0.000 2.012 84 L HA -0.191 4.149 4.340 0.000 0.000 0.210 84 L C 2.555 179.563 176.870 0.231 0.000 1.073 84 L CA 1.963 56.948 54.840 0.242 0.000 0.748 84 L CB -1.630 40.549 42.059 0.200 0.000 0.891 84 L HN 0.061 nan 8.230 nan 0.000 0.431 85 H N -0.626 118.525 119.070 0.136 0.000 2.319 85 H HA -0.211 4.345 4.556 0.000 0.000 0.299 85 H C 2.084 177.472 175.328 0.101 0.000 1.092 85 H CA 2.099 58.205 56.048 0.095 0.000 1.302 85 H CB -0.050 29.758 29.762 0.076 0.000 1.373 85 H HN 0.488 nan 8.280 nan 0.000 0.497 86 N N -0.006 118.879 118.700 0.309 0.000 2.120 86 N HA -0.174 4.566 4.740 0.000 0.000 0.188 86 N C 1.989 177.661 175.510 0.271 0.000 1.024 86 N CA 1.414 54.628 53.050 0.273 0.000 0.852 86 N CB -0.633 38.010 38.487 0.260 0.000 1.003 86 N HN 0.266 nan 8.380 nan 0.000 0.424 87 F N 0.834 120.881 119.950 0.160 0.000 2.084 87 F HA 0.052 4.579 4.527 0.000 0.000 0.296 87 F C 1.829 177.599 175.800 -0.050 0.000 1.111 87 F CA 1.249 59.305 58.000 0.093 0.000 1.224 87 F CB -0.451 38.525 39.000 -0.040 0.000 0.991 87 F HN 0.053 nan 8.300 nan 0.000 0.471 88 L N -0.390 120.668 121.223 -0.274 0.000 2.141 88 L HA -0.184 4.157 4.340 0.000 0.000 0.209 88 L C 2.287 178.954 176.870 -0.339 0.000 1.094 88 L CA 1.515 56.099 54.840 -0.427 0.000 0.763 88 L CB -1.150 40.777 42.059 -0.220 0.000 0.908 88 L HN 0.167 nan 8.230 nan 0.000 0.437 89 T N -0.734 113.659 114.554 -0.268 0.000 2.720 89 T HA -0.248 4.102 4.350 0.000 0.000 0.268 89 T C 1.882 176.491 174.700 -0.151 0.000 1.037 89 T CA 1.396 63.367 62.100 -0.214 0.000 1.144 89 T CB -0.148 68.637 68.868 -0.138 0.000 0.864 89 T HN 0.423 nan 8.240 nan 0.000 0.444 90 Q N -0.241 119.497 119.800 -0.103 0.000 2.187 90 Q HA 0.110 4.450 4.340 0.000 0.000 0.199 90 Q C 2.216 178.180 176.000 -0.061 0.000 0.957 90 Q CA 0.685 56.482 55.803 -0.010 0.000 0.857 90 Q CB -0.150 28.695 28.738 0.179 0.000 0.929 90 Q HN 0.326 nan 8.270 nan 0.000 0.453 91 L N 0.742 121.786 121.223 -0.299 0.000 2.209 91 L HA -0.112 4.228 4.340 0.000 0.000 0.207 91 L C 2.404 179.168 176.870 -0.176 0.000 1.094 91 L CA 1.329 56.003 54.840 -0.278 0.000 0.790 91 L CB -0.354 41.271 42.059 -0.723 0.000 0.932 91 L HN 0.151 nan 8.230 nan 0.000 0.447 92 Q N 0.435 120.087 119.800 -0.247 0.000 2.096 92 Q HA -0.222 4.118 4.340 0.000 0.000 0.208 92 Q C -0.534 175.315 176.000 -0.252 0.000 0.993 92 Q CA 2.615 58.289 55.803 -0.215 0.000 0.862 92 Q CB -1.431 27.180 28.738 -0.211 0.000 0.915 92 Q HN 0.339 nan 8.270 nan 0.000 0.416 93 P HA -0.114 nan 4.420 nan 0.000 0.221 93 P C 0.430 177.351 177.300 -0.633 0.000 1.145 93 P CA 1.175 63.931 63.100 -0.574 0.000 0.795 93 P CB -0.257 30.923 31.700 -0.867 0.000 0.775 94 F N -2.157 117.743 119.950 -0.083 0.000 2.746 94 F HA 0.187 4.714 4.527 0.000 0.000 0.297 94 F C 1.182 176.940 175.800 -0.070 0.000 1.113 94 F CA -0.378 57.581 58.000 -0.069 0.000 1.367 94 F CB -0.712 38.245 39.000 -0.071 0.000 1.111 94 F HN -0.240 nan 8.300 nan 0.000 0.590 95 L N 1.302 122.540 121.223 0.025 0.000 2.416 95 L HA 0.132 4.472 4.340 0.000 0.000 0.272 95 L C 1.141 178.004 176.870 -0.012 0.000 1.161 95 L CA 0.244 55.086 54.840 0.003 0.000 0.845 95 L CB 0.937 42.979 42.059 -0.027 0.000 1.119 95 L HN 0.114 nan 8.230 nan 0.000 0.464 96 K N 2.746 123.142 120.400 -0.006 0.000 2.435 96 K HA 0.227 4.547 4.320 0.000 0.000 0.199 96 K C 1.253 177.842 176.600 -0.020 0.000 1.153 96 K CA 0.205 56.484 56.287 -0.014 0.000 0.974 96 K CB 0.654 33.149 32.500 -0.008 0.000 0.997 96 K HN 0.527 nan 8.250 nan 0.000 0.547 97 L N 0.313 121.526 121.223 -0.017 0.000 2.577 97 L HA 0.149 4.489 4.340 0.000 0.000 0.225 97 L C 1.184 178.046 176.870 -0.015 0.000 1.053 97 L CA 0.500 55.329 54.840 -0.019 0.000 0.866 97 L CB 0.399 42.445 42.059 -0.023 0.000 1.132 97 L HN -0.058 nan 8.230 nan 0.000 0.486 98 K N -0.239 120.157 120.400 -0.007 0.000 2.455 98 K HA 0.093 4.413 4.320 0.000 0.000 0.206 98 K C 1.241 177.834 176.600 -0.013 0.000 1.027 98 K CA -0.131 56.157 56.287 0.002 0.000 1.113 98 K CB 0.766 33.285 32.500 0.033 0.000 0.850 98 K HN 0.148 nan 8.250 nan 0.000 0.503 99 Q N 1.706 121.487 119.800 -0.032 0.000 2.124 99 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 99 Q C 1.329 177.290 176.000 -0.065 0.000 0.977 99 Q CA 1.565 57.333 55.803 -0.058 0.000 0.850 99 Q CB 0.239 28.936 28.738 -0.069 0.000 0.901 99 Q HN 0.186 nan 8.270 nan 0.000 0.429 100 K N -0.234 120.134 120.400 -0.054 0.000 2.097 100 K HA -0.179 4.141 4.320 0.000 0.000 0.205 100 K C 2.142 178.706 176.600 -0.060 0.000 1.050 100 K CA 1.441 57.691 56.287 -0.062 0.000 0.938 100 K CB 0.084 32.556 32.500 -0.047 0.000 0.718 100 K HN 0.157 nan 8.250 nan 0.000 0.442 101 Q N 0.280 120.060 119.800 -0.033 0.000 2.050 101 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 101 Q C 2.067 178.051 176.000 -0.026 0.000 0.980 101 Q CA 1.927 57.720 55.803 -0.015 0.000 0.840 101 Q CB -0.288 28.460 28.738 0.017 0.000 0.898 101 Q HN 0.354 nan 8.270 nan 0.000 0.424 102 A N 0.960 123.758 122.820 -0.036 0.000 1.877 102 A HA -0.233 4.087 4.320 0.000 0.000 0.216 102 A C 1.811 179.331 177.584 -0.106 0.000 1.186 102 A CA 1.671 53.672 52.037 -0.061 0.000 0.620 102 A CB -0.661 18.282 19.000 -0.095 0.000 0.822 102 A HN 0.323 nan 8.150 nan 0.000 0.443 103 N N 0.228 118.855 118.700 -0.123 0.000 2.094 103 N HA -0.142 4.598 4.740 0.000 0.000 0.191 103 N C 1.623 177.014 175.510 -0.197 0.000 1.023 103 N CA 1.546 54.501 53.050 -0.158 0.000 0.857 103 N CB -0.545 37.850 38.487 -0.153 0.000 1.013 103 N HN 0.527 nan 8.380 nan 0.000 0.426 104 L N 0.089 121.202 121.223 -0.183 0.000 2.072 104 L HA -0.068 4.272 4.340 0.000 0.000 0.205 104 L C 2.253 179.032 176.870 -0.151 0.000 1.079 104 L CA 0.497 55.193 54.840 -0.240 0.000 0.752 104 L CB -0.354 41.611 42.059 -0.156 0.000 0.906 104 L HN -0.045 nan 8.230 nan 0.000 0.436 105 V N 0.248 120.123 119.914 -0.065 0.000 2.287 105 V HA -0.310 3.811 4.120 0.000 0.000 0.248 105 V C 2.416 178.501 176.094 -0.016 0.000 1.053 105 V CA 1.772 64.070 62.300 -0.003 0.000 1.027 105 V CB -0.374 31.465 31.823 0.028 0.000 0.646 105 V HN 0.339 nan 8.190 nan 0.000 0.447 106 L N -0.411 120.763 121.223 -0.081 0.000 2.042 106 L HA -0.240 4.100 4.340 0.000 0.000 0.210 106 L C 2.589 179.446 176.870 -0.022 0.000 1.076 106 L CA 1.961 56.754 54.840 -0.077 0.000 0.749 106 L CB -0.611 41.331 42.059 -0.195 0.000 0.893 106 L HN 0.304 nan 8.230 nan 0.000 0.432 107 K N 0.623 120.927 120.400 -0.161 0.000 2.057 107 K HA -0.176 4.144 4.320 0.000 0.000 0.207 107 K C 2.100 178.631 176.600 -0.115 0.000 1.049 107 K CA 1.362 57.478 56.287 -0.285 0.000 0.931 107 K CB -0.069 31.988 32.500 -0.738 0.000 0.714 107 K HN 0.202 nan 8.250 nan 0.000 0.440 108 I N 0.801 121.368 120.570 -0.006 0.000 2.226 108 I HA -0.288 3.882 4.170 0.000 0.000 0.245 108 I C 2.160 178.401 176.117 0.207 0.000 1.100 108 I CA 1.164 62.612 61.300 0.247 0.000 1.374 108 I CB -0.126 38.002 38.000 0.213 0.000 1.057 108 I HN 0.192 nan 8.210 nan 0.000 0.413 109 I N 0.413 121.080 120.570 0.162 0.000 2.315 109 I HA -0.264 3.906 4.170 0.000 0.000 0.248 109 I C 2.220 178.435 176.117 0.163 0.000 1.117 109 I CA 1.423 62.832 61.300 0.181 0.000 1.404 109 I CB -0.291 37.854 38.000 0.241 0.000 1.071 109 I HN 0.235 nan 8.210 nan 0.000 0.419 110 E N 0.052 120.346 120.200 0.158 0.000 2.268 110 E HA -0.260 4.090 4.350 0.000 0.000 0.195 110 E C 1.925 178.606 176.600 0.135 0.000 0.995 110 E CA 0.580 57.048 56.400 0.113 0.000 0.836 110 E CB 0.042 29.805 29.700 0.105 0.000 0.763 110 E HN 0.449 nan 8.360 nan 0.000 0.491 111 Q N 0.248 120.165 119.800 0.195 0.000 2.392 111 Q HA 0.042 4.382 4.340 0.000 0.000 0.203 111 Q C 1.698 177.815 176.000 0.196 0.000 0.917 111 Q CA 0.019 55.957 55.803 0.226 0.000 0.939 111 Q CB 0.295 29.255 28.738 0.369 0.000 1.063 111 Q HN 0.268 nan 8.270 nan 0.000 0.516 112 L N 0.695 122.028 121.223 0.184 0.000 2.056 112 L HA -0.082 4.258 4.340 0.000 0.000 0.207 112 L C -0.757 176.216 176.870 0.171 0.000 1.078 112 L CA 0.910 55.865 54.840 0.192 0.000 0.749 112 L CB -1.353 40.815 42.059 0.181 0.000 0.901 112 L HN 0.233 nan 8.230 nan 0.000 0.433 113 P HA -0.185 nan 4.420 nan 0.000 0.215 113 P C 1.845 179.218 177.300 0.122 0.000 1.157 113 P CA 1.954 65.119 63.100 0.109 0.000 0.874 113 P CB -0.078 31.670 31.700 0.079 0.000 0.790 114 S N -0.665 115.111 115.700 0.126 0.000 2.428 114 S HA 0.004 4.474 4.470 0.000 0.000 0.230 114 S C 2.041 176.743 174.600 0.169 0.000 1.014 114 S CA 0.877 59.153 58.200 0.126 0.000 0.957 114 S CB -1.318 61.946 63.200 0.107 0.000 0.784 114 S HN 0.120 nan 8.310 nan 0.000 0.499 115 A N 1.685 124.632 122.820 0.212 0.000 2.121 115 A HA 0.090 4.410 4.320 0.000 0.000 0.218 115 A C 2.154 179.984 177.584 0.410 0.000 1.154 115 A CA 1.164 53.392 52.037 0.318 0.000 0.679 115 A CB -0.568 18.648 19.000 0.360 0.000 0.795 115 A HN 0.555 nan 8.150 nan 0.000 0.458 116 K N -0.719 119.849 120.400 0.280 0.000 2.148 116 K HA -0.127 4.193 4.320 0.000 0.000 0.204 116 K C 1.278 177.970 176.600 0.154 0.000 1.050 116 K CA 1.410 57.817 56.287 0.201 0.000 0.942 116 K CB 0.078 32.648 32.500 0.116 0.000 0.724 116 K HN 0.382 nan 8.250 nan 0.000 0.446 117 E N -0.474 119.850 120.200 0.207 0.000 2.332 117 E HA 0.025 4.375 4.350 0.000 0.000 0.202 117 E C 0.154 176.953 176.600 0.331 0.000 0.877 117 E CA 0.140 56.643 56.400 0.171 0.000 0.979 117 E CB 0.640 30.399 29.700 0.099 0.000 0.969 117 E HN -0.023 nan 8.360 nan 0.000 0.495 118 S N 3.067 118.953 115.700 0.309 0.000 2.452 118 S HA 0.180 4.650 4.470 0.000 0.000 0.284 118 S C -1.631 172.994 174.600 0.041 0.000 1.171 118 S CA -1.738 56.593 58.200 0.218 0.000 1.064 118 S CB 1.174 64.438 63.200 0.108 0.000 0.967 118 S HN -0.175 nan 8.310 nan 0.000 0.484 119 P HA -0.127 nan 4.420 nan 0.000 0.215 119 P C 0.575 177.668 177.300 -0.344 0.000 1.153 119 P CA 1.262 63.927 63.100 -0.724 0.000 0.853 119 P CB 0.125 31.638 31.700 -0.312 0.000 0.788 120 D N -0.244 120.058 120.400 -0.164 0.000 2.117 120 D HA -0.121 4.519 4.640 0.000 0.000 0.197 120 D C 2.090 178.303 176.300 -0.145 0.000 0.987 120 D CA 1.090 55.011 54.000 -0.132 0.000 0.829 120 D CB -0.306 40.447 40.800 -0.078 0.000 0.961 120 D HN 0.039 nan 8.370 nan 0.000 0.460 121 K N -0.069 120.279 120.400 -0.086 0.000 2.057 121 K HA -0.111 4.209 4.320 0.000 0.000 0.207 121 K C 2.114 178.659 176.600 -0.091 0.000 1.049 121 K CA 0.441 56.687 56.287 -0.069 0.000 0.931 121 K CB -0.740 31.785 32.500 0.042 0.000 0.714 121 K HN 0.222 nan 8.250 nan 0.000 0.440 122 F N 1.795 121.611 119.950 -0.222 0.000 2.102 122 F HA -0.134 4.393 4.527 0.000 0.000 0.298 122 F C 2.071 177.705 175.800 -0.277 0.000 1.105 122 F CA 1.176 59.040 58.000 -0.227 0.000 1.239 122 F CB -0.256 38.538 39.000 -0.345 0.000 0.991 122 F HN -0.118 nan 8.300 nan 0.000 0.474 123 L N -0.030 121.052 121.223 -0.234 0.000 2.083 123 L HA -0.210 4.130 4.340 0.000 0.000 0.209 123 L C 2.471 179.093 176.870 -0.414 0.000 1.083 123 L CA 1.799 56.454 54.840 -0.307 0.000 0.752 123 L CB -0.740 41.194 42.059 -0.208 0.000 0.899 123 L HN 0.241 nan 8.230 nan 0.000 0.433 124 E N 0.049 119.979 120.200 -0.449 0.000 2.110 124 E HA -0.192 4.158 4.350 0.000 0.000 0.193 124 E C 2.228 178.221 176.600 -1.011 0.000 0.988 124 E CA 1.130 57.117 56.400 -0.688 0.000 0.804 124 E CB 0.156 29.426 29.700 -0.717 0.000 0.745 124 E HN 0.243 nan 8.360 nan 0.000 0.458 125 V N 0.545 120.008 119.914 -0.753 0.000 2.392 125 V HA -0.364 3.756 4.120 0.000 0.000 0.249 125 V C 2.449 178.309 176.094 -0.391 0.000 1.059 125 V CA 1.749 63.779 62.300 -0.449 0.000 1.051 125 V CB -0.481 31.159 31.823 -0.305 0.000 0.658 125 V HN 0.567 nan 8.190 nan 0.000 0.455 126 C N 0.289 119.271 119.300 -0.530 0.000 2.425 126 C HA -0.140 4.320 4.460 0.000 0.000 0.277 126 C C 3.157 177.991 174.990 -0.260 0.000 1.280 126 C CA 1.641 60.417 59.018 -0.403 0.000 1.744 126 C CB -1.297 26.188 27.740 -0.425 0.000 1.989 126 C HN 0.797 nan 8.230 nan 0.000 0.491 127 T N -1.888 112.480 114.554 -0.310 0.000 2.821 127 T HA -0.168 4.183 4.350 0.000 0.000 0.267 127 T C 1.576 176.257 174.700 -0.032 0.000 1.046 127 T CA 1.265 63.245 62.100 -0.200 0.000 1.139 127 T CB -0.336 68.385 68.868 -0.245 0.000 0.871 127 T HN 0.581 nan 8.240 nan 0.000 0.454 128 W N 1.222 122.466 121.300 -0.093 0.000 2.418 128 W HA 0.171 4.831 4.660 0.000 0.000 0.292 128 W C 2.528 179.008 176.519 -0.065 0.000 1.213 128 W CA -0.646 56.659 57.345 -0.068 0.000 1.283 128 W CB -1.340 28.084 29.460 -0.061 0.000 1.119 128 W HN 0.150 nan 8.180 nan 0.000 0.542 129 V N 1.158 121.146 119.914 0.123 0.000 2.250 129 V HA -0.335 3.785 4.120 0.000 0.000 0.250 129 V C 2.030 178.140 176.094 0.027 0.000 1.060 129 V CA 2.466 64.790 62.300 0.040 0.000 1.030 129 V CB -0.952 30.851 31.823 -0.033 0.000 0.643 129 V HN -0.013 nan 8.190 nan 0.000 0.445 130 D N -0.716 119.686 120.400 0.004 0.000 2.144 130 D HA -0.176 4.464 4.640 0.000 0.000 0.199 130 D C 2.336 178.651 176.300 0.025 0.000 0.984 130 D CA 1.134 55.135 54.000 0.002 0.000 0.834 130 D CB -0.262 40.525 40.800 -0.022 0.000 0.955 130 D HN 0.548 nan 8.370 nan 0.000 0.465 131 Q N -0.163 119.672 119.800 0.058 0.000 2.167 131 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 131 Q C 2.361 178.384 176.000 0.038 0.000 0.970 131 Q CA 0.609 56.447 55.803 0.058 0.000 0.855 131 Q CB 0.067 28.867 28.738 0.104 0.000 0.911 131 Q HN 0.358 nan 8.270 nan 0.000 0.438 132 I N 0.375 120.971 120.570 0.044 0.000 2.202 132 I HA -0.271 3.899 4.170 0.000 0.000 0.242 132 I C 2.409 178.538 176.117 0.020 0.000 1.091 132 I CA 0.921 62.238 61.300 0.028 0.000 1.368 132 I CB -0.393 37.629 38.000 0.037 0.000 1.058 132 I HN 0.159 nan 8.210 nan 0.000 0.410 133 A N 0.826 123.657 122.820 0.019 0.000 1.883 133 A HA -0.216 4.104 4.320 0.000 0.000 0.217 133 A C 2.546 180.134 177.584 0.006 0.000 1.186 133 A CA 2.058 54.101 52.037 0.010 0.000 0.624 133 A CB -0.938 18.065 19.000 0.006 0.000 0.822 133 A HN 0.439 nan 8.150 nan 0.000 0.444 134 A N -0.318 122.507 122.820 0.007 0.000 1.877 134 A HA -0.064 4.256 4.320 0.000 0.000 0.216 134 A C 2.165 179.750 177.584 0.002 0.000 1.186 134 A CA 1.563 53.602 52.037 0.004 0.000 0.620 134 A CB -0.676 18.327 19.000 0.006 0.000 0.822 134 A HN 0.480 nan 8.150 nan 0.000 0.443 135 L N -0.165 121.060 121.223 0.004 0.000 2.079 135 L HA -0.179 4.161 4.340 0.000 0.000 0.210 135 L C 1.406 178.275 176.870 -0.001 0.000 1.081 135 L CA 1.046 55.886 54.840 -0.001 0.000 0.752 135 L CB -0.531 41.527 42.059 -0.001 0.000 0.896 135 L HN 0.324 nan 8.230 nan 0.000 0.433 136 N N -0.036 118.665 118.700 0.002 0.000 2.434 136 N HA -0.074 4.666 4.740 0.000 0.000 0.196 136 N C -0.246 175.262 175.510 -0.004 0.000 1.183 136 N CA 0.424 53.474 53.050 0.000 0.000 0.849 136 N CB -0.286 38.204 38.487 0.005 0.000 0.992 136 N HN 0.217 nan 8.380 nan 0.000 0.460 137 D N -0.818 119.579 120.400 -0.005 0.000 2.837 137 D HA -0.146 4.494 4.640 0.000 0.000 0.230 137 D C -0.516 175.780 176.300 -0.005 0.000 1.152 137 D CA 0.784 54.781 54.000 -0.006 0.000 0.736 137 D CB -1.526 39.268 40.800 -0.010 0.000 1.084 137 D HN 0.128 nan 8.370 nan 0.000 0.429 138 S N -0.212 115.486 115.700 -0.003 0.000 2.745 138 S HA 0.406 4.876 4.470 0.000 0.000 0.292 138 S C 0.477 175.076 174.600 -0.002 0.000 1.133 138 S CA -1.044 57.154 58.200 -0.002 0.000 0.998 138 S CB 2.372 65.572 63.200 -0.000 0.000 1.087 138 S HN 0.274 nan 8.310 nan 0.000 0.551 139 K N 0.330 120.729 120.400 -0.002 0.000 2.298 139 K HA 0.174 4.494 4.320 0.000 0.000 0.280 139 K C 0.336 176.934 176.600 -0.003 0.000 1.032 139 K CA -0.018 56.268 56.287 -0.002 0.000 0.958 139 K CB 0.589 33.088 32.500 -0.001 0.000 0.978 139 K HN 0.733 nan 8.250 nan 0.000 0.472 140 T N 0.717 115.269 114.554 -0.005 0.000 3.054 140 T HA 0.211 4.561 4.350 0.000 0.000 0.255 140 T C 0.371 175.064 174.700 -0.012 0.000 1.035 140 T CA -0.386 61.709 62.100 -0.008 0.000 0.941 140 T CB 0.155 69.019 68.868 -0.007 0.000 1.026 140 T HN 0.609 nan 8.240 nan 0.000 0.533 141 R N 0.662 121.157 120.500 -0.009 0.000 2.686 141 R HA 0.631 4.971 4.340 0.000 0.000 0.283 141 R C -1.032 175.266 176.300 -0.004 0.000 0.978 141 R CA -0.748 55.347 56.100 -0.009 0.000 0.897 141 R CB 2.124 32.419 30.300 -0.009 0.000 1.192 141 R HN 0.160 nan 8.270 nan 0.000 0.457 142 K N 0.939 121.338 120.400 -0.002 0.000 2.267 142 K HA 0.330 4.650 4.320 0.000 0.000 0.246 142 K C -0.029 176.574 176.600 0.005 0.000 0.954 142 K CA -0.725 55.564 56.287 0.004 0.000 0.824 142 K CB 2.222 34.728 32.500 0.010 0.000 1.167 142 K HN 0.639 nan 8.250 nan 0.000 0.431 143 T N -1.766 112.792 114.554 0.007 0.000 2.788 143 T HA 0.067 4.417 4.350 0.000 0.000 0.280 143 T C 1.277 175.983 174.700 0.011 0.000 0.984 143 T CA -0.377 61.727 62.100 0.007 0.000 0.972 143 T CB 0.884 69.756 68.868 0.006 0.000 1.039 143 T HN 0.453 nan 8.240 nan 0.000 0.530 144 T N 0.839 115.400 114.554 0.010 0.000 2.746 144 T HA -0.121 4.229 4.350 0.000 0.000 0.267 144 T C 2.291 177.000 174.700 0.015 0.000 1.039 144 T CA 1.622 63.730 62.100 0.014 0.000 1.142 144 T CB -0.637 68.238 68.868 0.012 0.000 0.866 144 T HN 0.748 nan 8.240 nan 0.000 0.444 145 S N 1.023 116.731 115.700 0.012 0.000 2.368 145 S HA -0.177 4.293 4.470 0.000 0.000 0.225 145 S C 1.986 176.595 174.600 0.015 0.000 1.030 145 S CA 1.550 59.757 58.200 0.012 0.000 0.999 145 S CB -0.312 62.894 63.200 0.009 0.000 0.844 145 S HN 0.589 nan 8.310 nan 0.000 0.459 146 E N -0.003 120.206 120.200 0.014 0.000 2.077 146 E HA -0.103 4.247 4.350 0.000 0.000 0.193 146 E C 2.242 178.856 176.600 0.023 0.000 0.989 146 E CA 1.691 58.101 56.400 0.017 0.000 0.800 146 E CB -0.434 29.274 29.700 0.014 0.000 0.746 146 E HN 0.522 nan 8.360 nan 0.000 0.452 147 T N 0.771 115.341 114.554 0.026 0.000 2.684 147 T HA -0.141 4.209 4.350 0.000 0.000 0.267 147 T C 2.082 176.806 174.700 0.040 0.000 1.036 147 T CA 1.235 63.358 62.100 0.039 0.000 1.148 147 T CB -0.188 68.704 68.868 0.040 0.000 0.863 147 T HN -0.020 nan 8.240 nan 0.000 0.436 148 V N 1.127 121.059 119.914 0.030 0.000 2.379 148 V HA -0.092 4.028 4.120 0.000 0.000 0.245 148 V C 2.584 178.691 176.094 0.022 0.000 1.044 148 V CA 1.529 63.844 62.300 0.026 0.000 1.036 148 V CB -0.587 31.248 31.823 0.020 0.000 0.664 148 V HN 0.338 nan 8.190 nan 0.000 0.453 149 R N 0.399 120.911 120.500 0.020 0.000 2.083 149 R HA -0.204 4.136 4.340 0.000 0.000 0.237 149 R C 2.356 178.668 176.300 0.021 0.000 1.137 149 R CA 1.784 57.894 56.100 0.018 0.000 0.951 149 R CB -0.532 29.777 30.300 0.015 0.000 0.851 149 R HN 0.476 nan 8.270 nan 0.000 0.434 150 A N 0.269 123.105 122.820 0.027 0.000 1.917 150 A HA -0.175 4.145 4.320 0.000 0.000 0.219 150 A C 2.287 179.888 177.584 0.028 0.000 1.182 150 A CA 1.964 54.020 52.037 0.032 0.000 0.633 150 A CB -0.725 18.303 19.000 0.047 0.000 0.819 150 A HN 0.259 nan 8.150 nan 0.000 0.448 151 V N 0.065 119.995 119.914 0.027 0.000 2.261 151 V HA -0.271 3.849 4.120 0.000 0.000 0.246 151 V C 2.587 178.686 176.094 0.009 0.000 1.047 151 V CA 2.037 64.345 62.300 0.013 0.000 1.015 151 V CB -0.791 31.041 31.823 0.014 0.000 0.642 151 V HN 0.591 nan 8.190 nan 0.000 0.446 152 L N -0.152 121.078 121.223 0.012 0.000 2.042 152 L HA -0.212 4.128 4.340 0.000 0.000 0.210 152 L C 2.316 179.192 176.870 0.010 0.000 1.076 152 L CA 1.655 56.501 54.840 0.010 0.000 0.749 152 L CB -0.874 41.191 42.059 0.010 0.000 0.893 152 L HN 0.334 nan 8.230 nan 0.000 0.432 153 D N -0.253 120.154 120.400 0.013 0.000 2.263 153 D HA -0.064 4.576 4.640 0.000 0.000 0.208 153 D C 1.212 177.520 176.300 0.013 0.000 0.971 153 D CA 0.594 54.602 54.000 0.013 0.000 0.867 153 D CB 0.038 40.847 40.800 0.016 0.000 0.929 153 D HN 0.183 nan 8.370 nan 0.000 0.492 154 S N 0.000 115.707 115.700 0.012 0.000 2.498 154 S HA 0.000 4.470 4.470 0.000 0.000 0.327 154 S CA 0.000 58.207 58.200 0.011 0.000 1.107 154 S CB 0.000 63.204 63.200 0.007 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517