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 2xb9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKILVIQGPN LNMLGHRDPR LYGMVTLDQI HEIMQTFVKQ GNLDVELEFF DATA SEQUENCE QTNFEGEIID KIQESVGSDY EGIIINPGAF SHTSIAIADA IMLAGKPVIE DATA SEQUENCE VHLTNIQARE EFRKNSYTGA ACGGVIMGFG PLGYNMALMA MVNILAEMKA DATA SEQUENCE FQEAQKNN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 K N 4.205 124.608 120.400 0.004 0.000 2.185 2 K HA 0.688 5.008 4.320 0.000 0.000 0.269 2 K C -1.212 175.447 176.600 0.098 0.000 0.987 2 K CA -0.637 55.662 56.287 0.021 0.000 0.865 2 K CB 1.211 33.677 32.500 -0.058 0.000 1.090 2 K HN 0.559 nan 8.250 nan 0.000 0.450 3 I N 5.223 125.837 120.570 0.073 0.000 2.418 3 I HA 0.192 4.362 4.170 0.000 0.000 0.287 3 I C -0.685 175.412 176.117 -0.034 0.000 1.008 3 I CA -1.027 60.294 61.300 0.035 0.000 1.104 3 I CB 1.325 39.320 38.000 -0.009 0.000 1.264 3 I HN 0.532 nan 8.210 nan 0.000 0.438 4 L N 8.411 129.580 121.223 -0.090 0.000 2.290 4 L HA 0.388 4.728 4.340 0.000 0.000 0.284 4 L C -0.389 176.370 176.870 -0.185 0.000 1.078 4 L CA -0.011 54.676 54.840 -0.256 0.000 0.815 4 L CB 1.242 42.965 42.059 -0.559 0.000 1.162 4 L HN 0.290 nan 8.230 nan 0.000 0.435 5 V N 7.338 127.125 119.914 -0.212 0.000 2.311 5 V HA 0.388 4.508 4.120 0.000 0.000 0.275 5 V C 0.324 176.462 176.094 0.074 0.000 1.022 5 V CA -0.453 61.812 62.300 -0.058 0.000 0.830 5 V CB 0.806 32.584 31.823 -0.075 0.000 1.012 5 V HN 0.585 nan 8.190 nan 0.000 0.452 6 I N 4.798 125.440 120.570 0.121 0.000 2.385 6 I HA 0.433 4.603 4.170 0.000 0.000 0.294 6 I C -0.110 176.127 176.117 0.199 0.000 0.988 6 I CA -0.391 61.033 61.300 0.207 0.000 1.265 6 I CB 1.333 39.453 38.000 0.200 0.000 1.388 6 I HN 0.463 nan 8.210 nan 0.000 0.480 7 Q N 4.630 124.534 119.800 0.173 0.000 2.340 7 Q HA 0.449 4.789 4.340 0.000 0.000 0.268 7 Q C 0.028 176.073 176.000 0.076 0.000 1.031 7 Q CA -0.488 55.402 55.803 0.145 0.000 0.804 7 Q CB 2.479 31.305 28.738 0.147 0.000 1.286 7 Q HN 0.859 nan 8.270 nan 0.000 0.448 8 G N 2.502 111.347 108.800 0.074 0.000 2.508 8 G HA2 0.457 4.417 3.960 0.000 0.000 0.278 8 G HA3 0.457 4.417 3.960 0.000 0.000 0.278 8 G C -2.368 172.500 174.900 -0.053 0.000 1.389 8 G CA -0.967 44.157 45.100 0.040 0.000 1.050 8 G HN 0.342 nan 8.290 nan 0.000 0.522 9 P HA 0.076 nan 4.420 nan 0.000 0.272 9 P C -0.118 177.083 177.300 -0.165 0.000 1.223 9 P CA -0.027 62.946 63.100 -0.211 0.000 0.784 9 P CB 0.757 32.185 31.700 -0.455 0.000 0.923 10 N N -0.322 118.302 118.700 -0.128 0.000 2.929 10 N HA -0.183 4.558 4.740 0.000 0.000 0.234 10 N C 1.131 176.571 175.510 -0.117 0.000 0.908 10 N CA 0.958 53.938 53.050 -0.118 0.000 0.993 10 N CB -1.753 36.659 38.487 -0.125 0.000 1.075 10 N HN 0.442 nan 8.380 nan 0.000 0.603 11 L N 1.307 122.478 121.223 -0.088 0.000 2.275 11 L HA -0.108 4.233 4.340 0.000 0.000 0.215 11 L C 2.084 178.898 176.870 -0.093 0.000 1.119 11 L CA 1.435 56.233 54.840 -0.071 0.000 0.790 11 L CB -0.395 41.658 42.059 -0.011 0.000 0.919 11 L HN 0.365 nan 8.230 nan 0.000 0.443 12 N N -0.152 118.493 118.700 -0.091 0.000 2.396 12 N HA -0.178 4.562 4.740 0.000 0.000 0.180 12 N C 1.421 176.869 175.510 -0.103 0.000 1.028 12 N CA 1.035 54.027 53.050 -0.096 0.000 0.893 12 N CB -0.151 38.289 38.487 -0.080 0.000 0.967 12 N HN 0.284 nan 8.380 nan 0.000 0.440 13 M N 0.197 119.731 119.600 -0.109 0.000 2.561 13 M HA 0.208 4.688 4.480 0.000 0.000 0.238 13 M C 0.243 176.495 176.300 -0.079 0.000 1.131 13 M CA -0.654 54.584 55.300 -0.104 0.000 1.046 13 M CB -0.892 31.646 32.600 -0.104 0.000 1.532 13 M HN 0.058 nan 8.290 nan 0.000 0.497 14 L N 1.451 122.604 121.223 -0.116 0.000 2.543 14 L HA 0.227 4.567 4.340 0.000 0.000 0.285 14 L C 1.343 178.184 176.870 -0.049 0.000 1.236 14 L CA 1.774 56.546 54.840 -0.114 0.000 0.871 14 L CB 0.126 42.124 42.059 -0.102 0.000 1.121 14 L HN 0.729 nan 8.230 nan 0.000 0.501 15 G N 2.622 111.411 108.800 -0.018 0.000 2.199 15 G HA2 -0.364 3.596 3.960 0.000 0.000 0.254 15 G HA3 -0.364 3.596 3.960 0.000 0.000 0.254 15 G C 0.737 175.667 174.900 0.051 0.000 0.982 15 G CA 0.752 45.859 45.100 0.012 0.000 0.632 15 G HN 1.044 nan 8.290 nan 0.000 0.529 16 H N -0.175 118.855 119.070 -0.068 0.000 3.233 16 H HA 0.541 5.097 4.556 -0.000 0.000 0.263 16 H C 1.503 176.792 175.328 -0.065 0.000 1.168 16 H CA 0.048 56.062 56.048 -0.057 0.000 1.159 16 H CB 0.344 30.071 29.762 -0.059 0.000 1.593 16 H HN 0.466 nan 8.280 nan 0.000 0.580 17 R N 0.113 120.570 120.500 -0.072 0.000 2.527 17 R HA 0.077 4.417 4.340 0.000 0.000 0.236 17 R C -0.298 175.980 176.300 -0.036 0.000 1.257 17 R CA -0.536 55.497 56.100 -0.112 0.000 1.088 17 R CB 0.035 30.119 30.300 -0.360 0.000 1.396 17 R HN 0.218 nan 8.270 nan 0.000 0.571 18 D N 2.281 122.723 120.400 0.071 0.000 2.479 18 D HA -0.040 4.600 4.640 0.000 0.000 0.257 18 D C -1.432 174.965 176.300 0.161 0.000 1.230 18 D CA -1.043 53.032 54.000 0.124 0.000 0.912 18 D CB 0.853 41.763 40.800 0.184 0.000 1.130 18 D HN 0.193 nan 8.370 nan 0.000 0.515 19 P HA -0.096 nan 4.420 nan 0.000 0.226 19 P C 1.223 178.549 177.300 0.043 0.000 1.153 19 P CA 0.649 63.780 63.100 0.052 0.000 0.777 19 P CB 0.461 32.166 31.700 0.009 0.000 0.794 20 R N -0.138 120.378 120.500 0.026 0.000 2.064 20 R HA 0.005 4.345 4.340 0.000 0.000 0.228 20 R C 2.623 178.893 176.300 -0.050 0.000 1.144 20 R CA 1.180 57.273 56.100 -0.012 0.000 0.932 20 R CB -1.175 29.111 30.300 -0.024 0.000 0.833 20 R HN 0.206 nan 8.270 nan 0.000 0.429 21 L N -0.621 120.541 121.223 -0.101 0.000 2.046 21 L HA -0.195 4.145 4.340 0.000 0.000 0.208 21 L C 1.960 178.608 176.870 -0.370 0.000 1.077 21 L CA 1.533 56.178 54.840 -0.325 0.000 0.747 21 L CB -0.287 41.410 42.059 -0.604 0.000 0.896 21 L HN 0.245 nan 8.230 nan 0.000 0.432 22 Y N -1.333 118.968 120.300 0.002 0.000 2.498 22 Y HA 0.350 4.900 4.550 0.000 0.000 0.259 22 Y C 1.636 177.541 175.900 0.009 0.000 1.086 22 Y CA 0.285 58.393 58.100 0.013 0.000 1.287 22 Y CB 0.088 38.556 38.460 0.014 0.000 1.146 22 Y HN 0.206 nan 8.280 nan 0.000 0.523 23 G N 1.946 110.824 108.800 0.130 0.000 2.498 23 G HA2 -0.317 3.643 3.960 0.000 0.000 0.251 23 G HA3 -0.317 3.643 3.960 0.000 0.000 0.251 23 G C 0.299 175.241 174.900 0.070 0.000 1.170 23 G CA 0.263 45.408 45.100 0.076 0.000 0.944 23 G HN 0.312 nan 8.290 nan 0.000 0.567 24 M N -1.369 118.259 119.600 0.047 0.000 3.262 24 M HA 0.659 5.139 4.480 0.000 0.000 0.450 24 M C -0.250 176.060 176.300 0.018 0.000 1.524 24 M CA -0.435 54.881 55.300 0.027 0.000 0.770 24 M CB 0.835 33.444 32.600 0.014 0.000 1.459 24 M HN 0.493 nan 8.290 nan 0.000 0.517 25 V N 0.707 120.635 119.914 0.024 0.000 2.837 25 V HA 0.739 4.859 4.120 0.000 0.000 0.310 25 V C 0.678 176.758 176.094 -0.024 0.000 1.059 25 V CA -0.324 61.977 62.300 0.001 0.000 1.004 25 V CB 1.529 33.360 31.823 0.013 0.000 1.045 25 V HN 0.599 nan 8.190 nan 0.000 0.465 26 T N 0.163 114.681 114.554 -0.061 0.000 2.945 26 T HA 0.486 4.836 4.350 0.000 0.000 0.286 26 T C 0.693 175.283 174.700 -0.183 0.000 1.025 26 T CA -0.567 61.473 62.100 -0.100 0.000 1.039 26 T CB 1.587 70.398 68.868 -0.094 0.000 1.068 26 T HN 0.367 nan 8.240 nan 0.000 0.497 27 L N 0.902 121.986 121.223 -0.232 0.000 2.042 27 L HA -0.037 4.303 4.340 0.000 0.000 0.210 27 L C 1.996 178.495 176.870 -0.618 0.000 1.076 27 L CA 2.017 56.606 54.840 -0.418 0.000 0.749 27 L CB -0.909 40.947 42.059 -0.339 0.000 0.893 27 L HN 0.749 nan 8.230 nan 0.000 0.432 28 D N -0.728 119.449 120.400 -0.372 0.000 2.092 28 D HA -0.242 4.398 4.640 0.000 0.000 0.193 28 D C 2.164 178.304 176.300 -0.266 0.000 0.994 28 D CA 1.542 55.367 54.000 -0.293 0.000 0.828 28 D CB -0.182 40.526 40.800 -0.153 0.000 0.963 28 D HN 0.530 nan 8.370 nan 0.000 0.450 29 Q N -0.001 119.679 119.800 -0.200 0.000 2.135 29 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 29 Q C 2.511 178.417 176.000 -0.157 0.000 0.981 29 Q CA 0.778 56.497 55.803 -0.139 0.000 0.856 29 Q CB -0.058 28.627 28.738 -0.089 0.000 0.902 29 Q HN 0.395 nan 8.270 nan 0.000 0.425 30 I N -0.253 120.168 120.570 -0.248 0.000 2.226 30 I HA -0.285 3.885 4.170 0.000 0.000 0.245 30 I C 1.831 177.841 176.117 -0.179 0.000 1.100 30 I CA 1.389 62.547 61.300 -0.235 0.000 1.374 30 I CB -0.418 37.349 38.000 -0.388 0.000 1.057 30 I HN 0.326 nan 8.210 nan 0.000 0.413 31 H N 0.206 119.061 119.070 -0.358 0.000 2.457 31 H HA -0.097 4.459 4.556 0.000 0.000 0.294 31 H C 2.060 177.185 175.328 -0.338 0.000 1.064 31 H CA 0.661 56.352 56.048 -0.595 0.000 1.330 31 H CB 0.182 29.216 29.762 -1.213 0.000 1.395 31 H HN 0.411 nan 8.280 nan 0.000 0.541 32 E N 0.909 121.051 120.200 -0.097 0.000 2.028 32 E HA -0.140 4.210 4.350 0.000 0.000 0.191 32 E C 2.126 178.748 176.600 0.038 0.000 0.988 32 E CA 0.895 57.281 56.400 -0.024 0.000 0.799 32 E CB -0.003 29.678 29.700 -0.031 0.000 0.755 32 E HN 0.382 nan 8.360 nan 0.000 0.447 33 I N 0.971 121.559 120.570 0.029 0.000 2.236 33 I HA -0.365 3.805 4.170 0.000 0.000 0.249 33 I C 2.485 178.689 176.117 0.145 0.000 1.102 33 I CA 1.394 62.740 61.300 0.077 0.000 1.365 33 I CB -0.205 37.825 38.000 0.051 0.000 1.051 33 I HN 0.183 nan 8.210 nan 0.000 0.420 34 M N -0.860 118.832 119.600 0.153 0.000 2.175 34 M HA -0.188 4.292 4.480 0.000 0.000 0.264 34 M C 2.360 178.830 176.300 0.283 0.000 1.063 34 M CA 1.410 56.852 55.300 0.237 0.000 1.119 34 M CB -0.334 32.450 32.600 0.307 0.000 1.377 34 M HN 0.234 nan 8.290 nan 0.000 0.415 35 Q N -0.219 119.725 119.800 0.239 0.000 2.020 35 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 35 Q C 2.103 178.202 176.000 0.164 0.000 0.982 35 Q CA 1.965 57.891 55.803 0.204 0.000 0.838 35 Q CB -0.898 27.935 28.738 0.157 0.000 0.899 35 Q HN 0.476 nan 8.270 nan 0.000 0.423 36 T N 1.434 116.074 114.554 0.144 0.000 2.737 36 T HA -0.181 4.169 4.350 0.000 0.000 0.269 36 T C 1.456 176.242 174.700 0.144 0.000 1.040 36 T CA 1.376 63.547 62.100 0.119 0.000 1.142 36 T CB -0.414 68.520 68.868 0.110 0.000 0.861 36 T HN 0.259 nan 8.240 nan 0.000 0.456 37 F N 1.087 121.073 119.950 0.059 0.000 2.259 37 F HA -0.013 4.514 4.527 0.001 0.000 0.298 37 F C 2.084 177.914 175.800 0.050 0.000 1.088 37 F CA 0.487 58.519 58.000 0.053 0.000 1.358 37 F CB -0.125 38.914 39.000 0.064 0.000 1.040 37 F HN -0.083 nan 8.300 nan 0.000 0.505 38 V N 0.533 120.554 119.914 0.178 0.000 2.323 38 V HA -0.240 3.881 4.120 0.000 0.000 0.244 38 V C 2.344 178.436 176.094 -0.003 0.000 1.041 38 V CA 1.848 64.200 62.300 0.087 0.000 1.025 38 V CB -0.615 31.288 31.823 0.133 0.000 0.656 38 V HN 0.187 nan 8.190 nan 0.000 0.451 39 K N 0.019 120.432 120.400 0.021 0.000 1.977 39 K HA -0.272 4.049 4.320 0.000 0.000 0.218 39 K C 2.218 178.791 176.600 -0.044 0.000 1.051 39 K CA 2.149 58.437 56.287 0.001 0.000 0.953 39 K CB -0.373 32.139 32.500 0.021 0.000 0.727 39 K HN 0.470 nan 8.250 nan 0.000 0.445 40 Q N -0.713 119.049 119.800 -0.063 0.000 2.376 40 Q HA -0.128 4.212 4.340 0.000 0.000 0.211 40 Q C 1.794 177.698 176.000 -0.159 0.000 0.986 40 Q CA 1.176 56.921 55.803 -0.097 0.000 0.886 40 Q CB -0.047 28.637 28.738 -0.090 0.000 0.927 40 Q HN 0.480 nan 8.270 nan 0.000 0.457 41 G N -0.114 108.552 108.800 -0.223 0.000 3.020 41 G HA2 -0.058 3.903 3.960 0.000 0.000 0.217 41 G HA3 -0.058 3.903 3.960 0.000 0.000 0.217 41 G C 0.041 174.863 174.900 -0.130 0.000 1.144 41 G CA -0.411 44.541 45.100 -0.246 0.000 0.760 41 G HN 0.220 nan 8.290 nan 0.000 0.548 42 N N -0.424 118.225 118.700 -0.085 0.000 2.714 42 N HA -0.128 4.612 4.740 0.000 0.000 0.253 42 N C -0.552 174.938 175.510 -0.033 0.000 1.024 42 N CA 0.618 53.641 53.050 -0.045 0.000 0.726 42 N CB -1.405 37.060 38.487 -0.037 0.000 0.908 42 N HN 0.350 nan 8.380 nan 0.000 0.542 43 L N 0.364 121.572 121.223 -0.026 0.000 2.262 43 L HA 0.252 4.592 4.340 0.000 0.000 0.288 43 L C 0.783 177.660 176.870 0.012 0.000 1.035 43 L CA -0.808 54.031 54.840 -0.001 0.000 0.820 43 L CB 1.164 43.234 42.059 0.019 0.000 1.204 43 L HN -0.023 nan 8.230 nan 0.000 0.424 44 D N 3.939 124.345 120.400 0.010 0.000 2.422 44 D HA 0.138 4.779 4.640 0.000 0.000 0.263 44 D C -0.863 175.448 176.300 0.018 0.000 1.334 44 D CA 0.379 54.386 54.000 0.011 0.000 1.105 44 D CB 0.263 41.067 40.800 0.007 0.000 1.107 44 D HN 0.120 nan 8.370 nan 0.000 0.522 45 V N 3.735 123.663 119.914 0.024 0.000 2.567 45 V HA 0.208 4.329 4.120 0.000 0.000 0.298 45 V C -0.539 175.571 176.094 0.026 0.000 1.047 45 V CA -0.872 61.446 62.300 0.031 0.000 0.880 45 V CB 1.903 33.758 31.823 0.053 0.000 1.009 45 V HN 0.266 nan 8.190 nan 0.000 0.429 46 E N 4.614 124.821 120.200 0.011 0.000 2.081 46 E HA 0.552 4.902 4.350 0.000 0.000 0.276 46 E C -0.801 175.784 176.600 -0.026 0.000 0.950 46 E CA -0.075 56.325 56.400 0.001 0.000 0.776 46 E CB 1.378 31.072 29.700 -0.011 0.000 1.094 46 E HN 0.531 nan 8.360 nan 0.000 0.402 47 L N 2.693 123.880 121.223 -0.059 0.000 2.292 47 L HA 0.380 4.720 4.340 0.000 0.000 0.284 47 L C 0.340 176.992 176.870 -0.363 0.000 1.065 47 L CA -0.305 54.382 54.840 -0.255 0.000 0.806 47 L CB 1.106 42.956 42.059 -0.347 0.000 1.175 47 L HN 0.481 nan 8.230 nan 0.000 0.431 48 E N 2.947 122.896 120.200 -0.419 0.000 2.187 48 E HA 0.478 4.828 4.350 0.000 0.000 0.268 48 E C -1.594 174.674 176.600 -0.552 0.000 0.896 48 E CA -0.669 55.544 56.400 -0.312 0.000 0.766 48 E CB 1.380 31.089 29.700 0.015 0.000 1.142 48 E HN 0.271 nan 8.360 nan 0.000 0.408 49 F N 3.535 123.455 119.950 -0.051 0.000 2.492 49 F HA 0.574 5.101 4.527 0.000 0.000 0.327 49 F C -0.463 175.393 175.800 0.093 0.000 1.079 49 F CA -0.889 57.030 58.000 -0.135 0.000 0.967 49 F CB 1.330 40.029 39.000 -0.502 0.000 1.169 49 F HN 0.360 nan 8.300 nan 0.000 0.472 50 F N 3.301 123.319 119.950 0.113 0.000 2.630 50 F HA 0.354 4.881 4.527 0.001 0.000 0.325 50 F C -1.547 174.327 175.800 0.125 0.000 1.184 50 F CA -0.405 57.651 58.000 0.094 0.000 1.011 50 F CB 1.329 40.347 39.000 0.030 0.000 1.268 50 F HN 0.423 nan 8.300 nan 0.000 0.480 51 Q N 4.505 124.010 119.800 -0.492 0.000 2.356 51 Q HA 0.571 4.911 4.340 0.000 0.000 0.270 51 Q C -1.633 174.022 176.000 -0.576 0.000 1.058 51 Q CA -0.267 55.299 55.803 -0.395 0.000 0.802 51 Q CB 2.466 31.134 28.738 -0.117 0.000 1.303 51 Q HN 0.894 nan 8.270 nan 0.000 0.444 52 T N 1.920 116.261 114.554 -0.355 0.000 2.894 52 T HA 0.429 4.779 4.350 0.000 0.000 0.309 52 T C -0.340 174.406 174.700 0.077 0.000 1.208 52 T CA -0.490 61.534 62.100 -0.127 0.000 1.016 52 T CB 0.844 69.668 68.868 -0.073 0.000 1.192 52 T HN 0.601 nan 8.240 nan 0.000 0.491 53 N N 1.648 120.462 118.700 0.190 0.000 2.270 53 N HA 0.193 4.933 4.740 0.000 0.000 0.198 53 N C -0.872 174.761 175.510 0.206 0.000 1.117 53 N CA 0.125 53.244 53.050 0.115 0.000 0.845 53 N CB 0.080 38.551 38.487 -0.027 0.000 0.980 53 N HN 0.418 nan 8.380 nan 0.000 0.486 54 F N 0.965 121.044 119.950 0.215 0.000 2.427 54 F HA 0.235 4.762 4.527 0.001 0.000 0.346 54 F C 1.816 177.714 175.800 0.164 0.000 1.120 54 F CA -1.169 56.947 58.000 0.193 0.000 1.033 54 F CB 1.665 40.731 39.000 0.110 0.000 1.126 54 F HN -0.069 nan 8.300 nan 0.000 0.462 55 E N 2.734 122.943 120.200 0.015 0.000 2.049 55 E HA -0.197 4.153 4.350 0.000 0.000 0.198 55 E C 2.236 178.815 176.600 -0.035 0.000 1.007 55 E CA 1.790 57.977 56.400 -0.354 0.000 0.809 55 E CB -0.197 29.072 29.700 -0.719 0.000 0.749 55 E HN 0.941 nan 8.360 nan 0.000 0.450 56 G N 0.434 109.266 108.800 0.054 0.000 2.442 56 G HA2 -0.293 3.667 3.960 0.000 0.000 0.219 56 G HA3 -0.293 3.667 3.960 0.000 0.000 0.219 56 G C 1.285 176.242 174.900 0.095 0.000 1.141 56 G CA 0.946 46.085 45.100 0.065 0.000 0.763 56 G HN 0.353 nan 8.290 nan 0.000 0.554 57 E N 0.052 120.357 120.200 0.175 0.000 2.106 57 E HA -0.061 4.289 4.350 0.000 0.000 0.192 57 E C 2.530 179.276 176.600 0.244 0.000 0.984 57 E CA 0.536 57.060 56.400 0.208 0.000 0.806 57 E CB -0.142 29.747 29.700 0.314 0.000 0.750 57 E HN 0.500 nan 8.360 nan 0.000 0.458 58 I N 1.104 121.834 120.570 0.268 0.000 2.163 58 I HA -0.292 3.879 4.170 0.000 0.000 0.243 58 I C 2.434 178.607 176.117 0.093 0.000 1.085 58 I CA 1.183 62.618 61.300 0.225 0.000 1.347 58 I CB -0.412 37.717 38.000 0.214 0.000 1.044 58 I HN 0.108 nan 8.210 nan 0.000 0.408 59 I N 0.682 121.285 120.570 0.054 0.000 2.179 59 I HA -0.301 3.870 4.170 0.000 0.000 0.242 59 I C 2.203 178.317 176.117 -0.005 0.000 1.088 59 I CA 1.388 62.695 61.300 0.012 0.000 1.357 59 I CB -0.617 37.379 38.000 -0.006 0.000 1.051 59 I HN 0.206 nan 8.210 nan 0.000 0.409 60 D N 1.189 121.588 120.400 -0.002 0.000 2.126 60 D HA -0.202 4.438 4.640 0.000 0.000 0.190 60 D C 2.199 178.452 176.300 -0.078 0.000 1.001 60 D CA 1.308 55.288 54.000 -0.034 0.000 0.841 60 D CB -0.254 40.526 40.800 -0.034 0.000 0.949 60 D HN 0.122 nan 8.370 nan 0.000 0.446 61 K N 0.384 120.713 120.400 -0.119 0.000 2.002 61 K HA -0.067 4.253 4.320 0.000 0.000 0.209 61 K C 2.448 178.953 176.600 -0.159 0.000 1.048 61 K CA 0.449 56.603 56.287 -0.221 0.000 0.930 61 K CB -0.714 31.585 32.500 -0.335 0.000 0.714 61 K HN 0.273 nan 8.250 nan 0.000 0.438 62 I N 1.382 121.896 120.570 -0.092 0.000 2.151 62 I HA -0.367 3.803 4.170 0.000 0.000 0.243 62 I C 2.570 178.653 176.117 -0.057 0.000 1.080 62 I CA 1.452 62.708 61.300 -0.073 0.000 1.339 62 I CB -0.301 37.681 38.000 -0.030 0.000 1.039 62 I HN 0.286 nan 8.210 nan 0.000 0.409 63 Q N 0.367 120.142 119.800 -0.042 0.000 2.096 63 Q HA -0.266 4.075 4.340 0.000 0.000 0.204 63 Q C 2.060 178.048 176.000 -0.020 0.000 0.982 63 Q CA 1.703 57.491 55.803 -0.026 0.000 0.850 63 Q CB -0.162 28.562 28.738 -0.023 0.000 0.901 63 Q HN 0.547 nan 8.270 nan 0.000 0.422 64 E N 0.106 120.286 120.200 -0.034 0.000 2.268 64 E HA -0.140 4.210 4.350 0.000 0.000 0.195 64 E C 2.033 178.671 176.600 0.065 0.000 0.995 64 E CA 0.962 57.362 56.400 0.000 0.000 0.836 64 E CB -0.003 29.686 29.700 -0.018 0.000 0.763 64 E HN 0.271 nan 8.360 nan 0.000 0.491 65 S N 0.143 115.857 115.700 0.025 0.000 2.447 65 S HA -0.095 4.375 4.470 0.000 0.000 0.233 65 S C 2.049 176.714 174.600 0.108 0.000 1.006 65 S CA 0.678 58.943 58.200 0.108 0.000 0.957 65 S CB -0.124 63.046 63.200 -0.050 0.000 0.773 65 S HN 0.071 nan 8.310 nan 0.000 0.507 66 V N 1.745 121.688 119.914 0.049 0.000 2.515 66 V HA 0.050 4.170 4.120 0.000 0.000 0.250 66 V C 2.037 178.152 176.094 0.035 0.000 1.058 66 V CA 1.262 63.583 62.300 0.035 0.000 1.064 66 V CB -1.538 30.295 31.823 0.016 0.000 0.675 66 V HN 0.674 nan 8.190 nan 0.000 0.461 67 G N 1.434 110.256 108.800 0.037 0.000 2.789 67 G HA2 0.156 4.116 3.960 0.000 0.000 0.281 67 G HA3 0.156 4.116 3.960 0.000 0.000 0.281 67 G C 0.571 175.484 174.900 0.022 0.000 0.708 67 G CA 0.448 45.561 45.100 0.021 0.000 2.067 67 G HN 0.578 nan 8.290 nan 0.000 0.554 68 S N 0.904 116.614 115.700 0.017 0.000 4.120 68 S HA 0.073 4.543 4.470 0.000 0.000 0.215 68 S C 0.756 175.335 174.600 -0.035 0.000 1.347 68 S CA -0.501 57.717 58.200 0.030 0.000 0.889 68 S CB 0.943 64.163 63.200 0.033 0.000 1.585 68 S HN 0.355 nan 8.310 nan 0.000 0.447 69 D N 1.305 121.622 120.400 -0.139 0.000 2.183 69 D HA 0.022 4.663 4.640 0.000 0.000 0.203 69 D C -0.261 175.889 176.300 -0.251 0.000 0.969 69 D CA 0.617 54.460 54.000 -0.262 0.000 0.842 69 D CB 0.032 40.574 40.800 -0.430 0.000 0.957 69 D HN 0.664 nan 8.370 nan 0.000 0.484 70 Y N 0.575 120.854 120.300 -0.035 0.000 2.299 70 Y HA 0.275 4.825 4.550 0.000 0.000 0.326 70 Y C 1.537 177.422 175.900 -0.026 0.000 1.164 70 Y CA -0.240 57.838 58.100 -0.037 0.000 1.234 70 Y CB 1.024 39.456 38.460 -0.047 0.000 1.219 70 Y HN -0.181 nan 8.280 nan 0.000 0.497 71 E N 1.229 121.512 120.200 0.138 0.000 2.413 71 E HA 0.247 4.597 4.350 0.000 0.000 0.203 71 E C 0.536 177.172 176.600 0.059 0.000 0.957 71 E CA 0.045 56.490 56.400 0.076 0.000 0.950 71 E CB 0.829 30.557 29.700 0.047 0.000 0.957 71 E HN 0.823 nan 8.360 nan 0.000 0.497 72 G N 0.530 109.365 108.800 0.059 0.000 2.690 72 G HA2 0.657 4.617 3.960 0.000 0.000 0.291 72 G HA3 0.657 4.617 3.960 0.000 0.000 0.291 72 G C -1.345 173.551 174.900 -0.006 0.000 1.403 72 G CA -0.644 44.470 45.100 0.023 0.000 0.864 72 G HN -0.039 nan 8.290 nan 0.000 0.480 73 I N 0.456 121.013 120.570 -0.023 0.000 2.582 73 I HA 0.439 4.610 4.170 0.000 0.000 0.292 73 I C -0.828 175.276 176.117 -0.022 0.000 1.066 73 I CA -0.752 60.519 61.300 -0.048 0.000 1.053 73 I CB 2.481 40.444 38.000 -0.061 0.000 1.241 73 I HN 0.192 nan 8.210 nan 0.000 0.421 74 I N 6.800 127.363 120.570 -0.011 0.000 2.382 74 I HA 0.476 4.647 4.170 0.000 0.000 0.286 74 I C -0.695 175.450 176.117 0.048 0.000 1.002 74 I CA -0.402 60.909 61.300 0.018 0.000 1.135 74 I CB 2.019 40.054 38.000 0.058 0.000 1.288 74 I HN 0.425 nan 8.210 nan 0.000 0.448 75 I N 6.631 127.213 120.570 0.020 0.000 2.545 75 I HA 0.420 4.590 4.170 0.000 0.000 0.292 75 I C -1.050 175.056 176.117 -0.018 0.000 1.040 75 I CA -0.468 60.856 61.300 0.040 0.000 1.068 75 I CB 1.839 39.858 38.000 0.033 0.000 1.251 75 I HN 0.487 nan 8.210 nan 0.000 0.424 76 N N 8.519 127.239 118.700 0.034 0.000 2.696 76 N HA 0.442 5.182 4.740 0.000 0.000 0.246 76 N C -2.397 173.126 175.510 0.022 0.000 1.057 76 N CA -2.309 50.708 53.050 -0.055 0.000 0.867 76 N CB 1.620 40.144 38.487 0.062 0.000 1.141 76 N HN 0.272 nan 8.380 nan 0.000 0.517 77 P HA 0.141 nan 4.420 nan 0.000 0.237 77 P C 0.713 178.055 177.300 0.070 0.000 1.178 77 P CA 0.614 63.781 63.100 0.112 0.000 0.766 77 P CB 0.043 31.828 31.700 0.143 0.000 0.876 78 G N 0.330 109.164 108.800 0.057 0.000 2.528 78 G HA2 -0.297 3.663 3.960 0.000 0.000 0.262 78 G HA3 -0.297 3.663 3.960 0.000 0.000 0.262 78 G C 1.221 176.107 174.900 -0.024 0.000 1.200 78 G CA 0.115 45.230 45.100 0.025 0.000 0.951 78 G HN 0.282 nan 8.290 nan 0.000 0.566 79 A N -1.253 121.512 122.820 -0.092 0.000 2.024 79 A HA 0.236 4.556 4.320 0.000 0.000 0.220 79 A C 2.126 179.719 177.584 0.015 0.000 1.164 79 A CA 2.547 54.588 52.037 0.007 0.000 0.643 79 A CB -0.490 18.494 19.000 -0.026 0.000 0.806 79 A HN 0.950 nan 8.150 nan 0.000 0.451 80 F N 1.021 120.978 119.950 0.011 0.000 2.546 80 F HA -0.057 4.470 4.527 0.000 0.000 0.298 80 F C 2.396 178.181 175.800 -0.025 0.000 1.120 80 F CA 0.636 58.647 58.000 0.018 0.000 1.456 80 F CB -0.965 38.056 39.000 0.036 0.000 1.088 80 F HN 0.156 nan 8.300 nan 0.000 0.572 81 S N -1.169 114.504 115.700 -0.045 0.000 2.423 81 S HA -0.153 4.317 4.470 0.000 0.000 0.231 81 S C 1.498 176.014 174.600 -0.141 0.000 1.014 81 S CA 1.135 59.254 58.200 -0.136 0.000 0.965 81 S CB -0.422 62.617 63.200 -0.268 0.000 0.785 81 S HN 0.492 nan 8.310 nan 0.000 0.495 82 H N 0.574 119.761 119.070 0.196 0.000 2.592 82 H HA 0.207 4.763 4.556 0.000 0.000 0.265 82 H C 2.042 177.513 175.328 0.239 0.000 0.955 82 H CA 1.471 57.586 56.048 0.112 0.000 1.175 82 H CB -0.146 29.691 29.762 0.124 0.000 1.433 82 H HN 0.607 nan 8.280 nan 0.000 0.537 83 T N -3.242 111.554 114.554 0.403 0.000 2.964 83 T HA 0.096 4.446 4.350 0.000 0.000 0.250 83 T C 1.076 175.945 174.700 0.281 0.000 0.982 83 T CA -0.139 62.190 62.100 0.382 0.000 0.959 83 T CB 0.002 69.036 68.868 0.276 0.000 1.141 83 T HN 0.049 nan 8.240 nan 0.000 0.494 84 S N 1.145 116.991 115.700 0.242 0.000 2.411 84 S HA 0.433 4.903 4.470 0.000 0.000 0.304 84 S C 1.060 175.642 174.600 -0.031 0.000 1.098 84 S CA -0.745 57.483 58.200 0.047 0.000 1.068 84 S CB -0.585 62.614 63.200 -0.002 0.000 1.032 84 S HN 0.405 nan 8.310 nan 0.000 0.511 85 I N 4.546 124.995 120.570 -0.201 0.000 2.353 85 I HA -0.056 4.114 4.170 0.000 0.000 0.248 85 I C 2.711 178.752 176.117 -0.125 0.000 1.119 85 I CA 0.973 62.111 61.300 -0.270 0.000 1.417 85 I CB -0.632 37.161 38.000 -0.346 0.000 1.078 85 I HN 0.722 nan 8.210 nan 0.000 0.421 86 A N 1.762 124.520 122.820 -0.105 0.000 1.869 86 A HA -0.248 4.072 4.320 0.000 0.000 0.218 86 A C 2.311 179.866 177.584 -0.049 0.000 1.203 86 A CA 2.026 54.017 52.037 -0.075 0.000 0.638 86 A CB -1.060 17.888 19.000 -0.087 0.000 0.831 86 A HN 0.389 nan 8.150 nan 0.000 0.450 87 I N -0.332 120.214 120.570 -0.041 0.000 2.226 87 I HA -0.282 3.888 4.170 0.000 0.000 0.245 87 I C 2.948 179.076 176.117 0.017 0.000 1.100 87 I CA 1.043 62.342 61.300 -0.002 0.000 1.374 87 I CB -0.349 37.668 38.000 0.028 0.000 1.057 87 I HN 0.376 nan 8.210 nan 0.000 0.413 88 A N 0.415 123.250 122.820 0.025 0.000 1.940 88 A HA -0.252 4.069 4.320 0.000 0.000 0.219 88 A C 1.958 179.550 177.584 0.014 0.000 1.176 88 A CA 2.149 54.210 52.037 0.040 0.000 0.631 88 A CB -0.560 18.479 19.000 0.065 0.000 0.814 88 A HN 0.349 nan 8.150 nan 0.000 0.446 89 D N -0.079 120.315 120.400 -0.010 0.000 2.117 89 D HA -0.008 4.633 4.640 0.000 0.000 0.198 89 D C 2.298 178.595 176.300 -0.006 0.000 0.982 89 D CA 1.455 55.448 54.000 -0.012 0.000 0.828 89 D CB -0.488 40.297 40.800 -0.026 0.000 0.967 89 D HN 0.402 nan 8.370 nan 0.000 0.464 90 A N 0.920 123.735 122.820 -0.007 0.000 1.908 90 A HA -0.175 4.145 4.320 0.000 0.000 0.218 90 A C 2.381 179.965 177.584 0.001 0.000 1.181 90 A CA 1.069 53.103 52.037 -0.005 0.000 0.627 90 A CB -0.802 18.195 19.000 -0.006 0.000 0.818 90 A HN 0.220 nan 8.150 nan 0.000 0.445 91 I N -1.009 119.566 120.570 0.008 0.000 2.226 91 I HA -0.306 3.865 4.170 0.000 0.000 0.245 91 I C 2.708 178.831 176.117 0.010 0.000 1.100 91 I CA 1.583 62.889 61.300 0.011 0.000 1.374 91 I CB -0.335 37.678 38.000 0.022 0.000 1.057 91 I HN 0.346 nan 8.210 nan 0.000 0.413 92 M N 0.368 119.975 119.600 0.012 0.000 2.279 92 M HA -0.146 4.334 4.480 0.000 0.000 0.264 92 M C 1.436 177.741 176.300 0.007 0.000 1.062 92 M CA 1.533 56.840 55.300 0.011 0.000 1.099 92 M CB -0.096 32.511 32.600 0.011 0.000 1.394 92 M HN 0.298 nan 8.290 nan 0.000 0.426 93 L N -3.919 117.306 121.223 0.004 0.000 2.872 93 L HA 0.515 4.855 4.340 0.000 0.000 0.245 93 L C 1.538 178.410 176.870 0.003 0.000 1.211 93 L CA -0.008 54.834 54.840 0.003 0.000 1.013 93 L CB -0.901 41.158 42.059 0.000 0.000 1.326 93 L HN -0.086 nan 8.230 nan 0.000 0.525 94 A N 0.681 123.503 122.820 0.003 0.000 2.016 94 A HA 0.377 4.698 4.320 0.000 0.000 0.217 94 A C 2.030 179.620 177.584 0.009 0.000 1.162 94 A CA 0.696 52.735 52.037 0.003 0.000 0.662 94 A CB -0.907 18.091 19.000 -0.002 0.000 0.812 94 A HN 0.916 nan 8.150 nan 0.000 0.450 95 G N -0.209 108.597 108.800 0.010 0.000 2.258 95 G HA2 -0.315 3.646 3.960 0.000 0.000 0.274 95 G HA3 -0.315 3.646 3.960 0.000 0.000 0.274 95 G C 0.080 174.991 174.900 0.017 0.000 1.021 95 G CA 1.078 46.187 45.100 0.014 0.000 0.798 95 G HN 1.126 nan 8.290 nan 0.000 0.507 96 K N -1.645 118.764 120.400 0.014 0.000 2.556 96 K HA 0.634 4.955 4.320 0.000 0.000 0.274 96 K C -3.384 173.221 176.600 0.008 0.000 0.966 96 K CA -2.311 53.985 56.287 0.015 0.000 0.865 96 K CB 1.552 34.067 32.500 0.024 0.000 1.444 96 K HN -0.076 nan 8.250 nan 0.000 0.433 97 P HA 0.063 nan 4.420 nan 0.000 0.265 97 P C -1.023 176.276 177.300 -0.001 0.000 1.193 97 P CA -0.370 62.730 63.100 0.001 0.000 0.765 97 P CB 0.594 32.294 31.700 0.000 0.000 0.823 98 V N 4.785 124.697 119.914 -0.003 0.000 2.577 98 V HA 0.444 4.564 4.120 0.000 0.000 0.303 98 V C 0.055 176.145 176.094 -0.007 0.000 1.042 98 V CA -0.471 61.826 62.300 -0.006 0.000 0.872 98 V CB 1.857 33.679 31.823 -0.001 0.000 0.998 98 V HN 0.382 nan 8.190 nan 0.000 0.423 99 I N 3.180 123.741 120.570 -0.015 0.000 2.433 99 I HA 0.474 4.644 4.170 0.000 0.000 0.292 99 I C -0.046 176.044 176.117 -0.045 0.000 1.001 99 I CA -0.434 60.851 61.300 -0.026 0.000 1.119 99 I CB 2.136 40.117 38.000 -0.032 0.000 1.289 99 I HN 0.698 nan 8.210 nan 0.000 0.438 100 E N 5.629 125.798 120.200 -0.052 0.000 2.197 100 E HA 0.545 4.896 4.350 0.000 0.000 0.281 100 E C -1.551 174.939 176.600 -0.184 0.000 0.995 100 E CA -0.568 55.767 56.400 -0.109 0.000 0.808 100 E CB 1.573 31.242 29.700 -0.053 0.000 1.093 100 E HN 0.343 nan 8.360 nan 0.000 0.394 101 V N 5.078 124.793 119.914 -0.331 0.000 2.604 101 V HA 0.361 4.481 4.120 0.000 0.000 0.305 101 V C -0.571 175.180 176.094 -0.571 0.000 1.043 101 V CA -0.819 61.239 62.300 -0.403 0.000 0.888 101 V CB 1.723 33.170 31.823 -0.628 0.000 0.995 101 V HN 0.712 nan 8.190 nan 0.000 0.429 102 H N 4.002 123.023 119.070 -0.082 0.000 2.637 102 H HA 0.489 5.045 4.556 0.000 0.000 0.363 102 H C 0.426 175.748 175.328 -0.010 0.000 1.131 102 H CA -0.604 55.434 56.048 -0.017 0.000 1.183 102 H CB 2.690 32.459 29.762 0.012 0.000 1.637 102 H HN 0.442 nan 8.280 nan 0.000 0.531 103 L N 0.940 122.263 121.223 0.167 0.000 2.007 103 L HA -0.069 4.271 4.340 0.000 0.000 0.205 103 L C 1.401 178.289 176.870 0.029 0.000 1.073 103 L CA 1.277 56.196 54.840 0.133 0.000 0.744 103 L CB -0.179 42.008 42.059 0.212 0.000 0.898 103 L HN 0.599 nan 8.230 nan 0.000 0.435 104 T N -2.439 112.104 114.554 -0.019 0.000 2.899 104 T HA 0.092 4.443 4.350 0.000 0.000 0.284 104 T C 0.238 174.874 174.700 -0.107 0.000 1.004 104 T CA -0.742 61.281 62.100 -0.129 0.000 1.043 104 T CB 1.037 69.773 68.868 -0.220 0.000 1.013 104 T HN 0.001 nan 8.240 nan 0.000 0.518 105 N N 1.512 120.117 118.700 -0.159 0.000 2.402 105 N HA 0.074 4.814 4.740 0.000 0.000 0.259 105 N C 1.263 176.676 175.510 -0.162 0.000 1.167 105 N CA -0.708 52.243 53.050 -0.164 0.000 0.949 105 N CB -0.166 38.209 38.487 -0.186 0.000 1.212 105 N HN 0.762 nan 8.380 nan 0.000 0.493 106 I N 0.355 120.823 120.570 -0.170 0.000 2.830 106 I HA -0.074 4.096 4.170 0.000 0.000 0.263 106 I C 1.362 177.365 176.117 -0.190 0.000 1.230 106 I CA 0.587 61.766 61.300 -0.201 0.000 1.480 106 I CB 0.029 37.874 38.000 -0.258 0.000 1.095 106 I HN 0.238 nan 8.210 nan 0.000 0.455 107 Q N 1.881 121.588 119.800 -0.154 0.000 2.364 107 Q HA 0.024 4.364 4.340 0.000 0.000 0.207 107 Q C 1.969 177.883 176.000 -0.144 0.000 0.970 107 Q CA 1.440 57.161 55.803 -0.137 0.000 0.888 107 Q CB 0.038 28.712 28.738 -0.107 0.000 0.951 107 Q HN 0.754 nan 8.270 nan 0.000 0.469 108 A N 0.065 122.793 122.820 -0.153 0.000 2.465 108 A HA 0.191 4.511 4.320 0.000 0.000 0.255 108 A C 0.765 178.251 177.584 -0.162 0.000 1.274 108 A CA -0.209 51.740 52.037 -0.145 0.000 0.920 108 A CB 0.284 19.203 19.000 -0.136 0.000 1.033 108 A HN 0.051 nan 8.150 nan 0.000 0.516 109 R N -0.128 120.253 120.500 -0.199 0.000 3.107 109 R HA 0.461 4.801 4.340 0.000 0.000 0.220 109 R C -0.535 175.587 176.300 -0.295 0.000 1.602 109 R CA -0.949 55.014 56.100 -0.229 0.000 1.005 109 R CB 0.078 30.236 30.300 -0.237 0.000 2.057 109 R HN 0.265 nan 8.270 nan 0.000 0.531 110 E N 1.131 121.085 120.200 -0.411 0.000 2.461 110 E HA -0.139 4.211 4.350 0.000 0.000 0.263 110 E C 0.587 176.824 176.600 -0.606 0.000 1.143 110 E CA 0.195 56.248 56.400 -0.578 0.000 0.994 110 E CB 0.349 29.446 29.700 -1.005 0.000 0.973 110 E HN 0.424 nan 8.360 nan 0.000 0.457 111 E N 0.765 120.683 120.200 -0.471 0.000 2.106 111 E HA -0.160 4.191 4.350 0.000 0.000 0.192 111 E C 1.308 177.744 176.600 -0.275 0.000 0.984 111 E CA 1.209 57.442 56.400 -0.278 0.000 0.806 111 E CB -0.166 29.462 29.700 -0.119 0.000 0.750 111 E HN 0.628 nan 8.360 nan 0.000 0.458 112 F N -1.288 118.579 119.950 -0.137 0.000 2.771 112 F HA 0.257 4.784 4.527 0.000 0.000 0.299 112 F C 1.556 177.151 175.800 -0.341 0.000 1.177 112 F CA 0.256 58.161 58.000 -0.159 0.000 1.450 112 F CB -0.221 38.724 39.000 -0.092 0.000 1.114 112 F HN -0.150 nan 8.300 nan 0.000 0.587 113 R N 0.428 120.557 120.500 -0.618 0.000 2.362 113 R HA 0.163 4.503 4.340 0.000 0.000 0.227 113 R C 1.582 177.513 176.300 -0.616 0.000 0.905 113 R CA -0.030 55.506 56.100 -0.940 0.000 1.067 113 R CB 0.092 29.985 30.300 -0.680 0.000 1.078 113 R HN 0.319 nan 8.270 nan 0.000 0.516 114 K N 0.314 120.505 120.400 -0.348 0.000 2.098 114 K HA -0.019 4.301 4.320 0.000 0.000 0.203 114 K C 0.650 177.183 176.600 -0.112 0.000 1.051 114 K CA 0.435 56.602 56.287 -0.200 0.000 0.957 114 K CB -0.048 32.352 32.500 -0.166 0.000 0.738 114 K HN -0.035 nan 8.250 nan 0.000 0.447 115 N N 1.126 119.767 118.700 -0.097 0.000 2.520 115 N HA -0.036 4.704 4.740 0.000 0.000 0.273 115 N C -1.332 174.180 175.510 0.004 0.000 1.155 115 N CA 0.196 53.186 53.050 -0.100 0.000 0.967 115 N CB 1.076 39.434 38.487 -0.214 0.000 1.092 115 N HN -0.161 nan 8.380 nan 0.000 0.457 116 S N 3.458 119.140 115.700 -0.029 0.000 2.667 116 S HA 0.276 4.746 4.470 0.000 0.000 0.304 116 S C 0.373 174.969 174.600 -0.008 0.000 1.135 116 S CA -0.615 57.596 58.200 0.017 0.000 1.125 116 S CB -0.158 63.094 63.200 0.087 0.000 0.996 116 S HN 0.542 nan 8.310 nan 0.000 0.474 117 Y N 2.924 123.279 120.300 0.091 0.000 2.097 117 Y HA -0.193 4.357 4.550 0.000 0.000 0.282 117 Y C 3.061 178.994 175.900 0.056 0.000 1.152 117 Y CA 2.115 60.254 58.100 0.066 0.000 1.136 117 Y CB -1.311 37.185 38.460 0.060 0.000 0.975 117 Y HN 0.772 nan 8.280 nan 0.000 0.498 118 T N -3.012 111.678 114.554 0.228 0.000 2.720 118 T HA -0.164 4.186 4.350 0.000 0.000 0.268 118 T C 2.338 177.105 174.700 0.112 0.000 1.037 118 T CA 1.353 63.540 62.100 0.146 0.000 1.144 118 T CB -1.226 67.717 68.868 0.124 0.000 0.864 118 T HN 0.391 nan 8.240 nan 0.000 0.444 119 G N 1.132 110.002 108.800 0.116 0.000 2.422 119 G HA2 0.116 4.076 3.960 0.000 0.000 0.218 119 G HA3 0.116 4.076 3.960 0.000 0.000 0.218 119 G C 1.866 176.811 174.900 0.075 0.000 1.140 119 G CA 0.678 45.836 45.100 0.097 0.000 0.775 119 G HN 0.755 nan 8.290 nan 0.000 0.545 120 A N 0.867 123.737 122.820 0.083 0.000 2.015 120 A HA 0.373 4.693 4.320 0.000 0.000 0.219 120 A C 2.684 180.307 177.584 0.064 0.000 1.163 120 A CA 1.963 54.044 52.037 0.072 0.000 0.646 120 A CB -0.427 18.627 19.000 0.090 0.000 0.806 120 A HN 0.640 nan 8.150 nan 0.000 0.448 121 A N -1.035 121.828 122.820 0.071 0.000 1.930 121 A HA 0.120 4.440 4.320 0.000 0.000 0.215 121 A C 1.319 178.925 177.584 0.037 0.000 1.176 121 A CA 0.765 52.834 52.037 0.052 0.000 0.632 121 A CB -0.891 18.142 19.000 0.055 0.000 0.819 121 A HN 0.511 nan 8.150 nan 0.000 0.445 122 C N -0.834 118.489 119.300 0.038 0.000 2.700 122 C HA 0.413 4.873 4.460 0.000 0.000 0.397 122 C C 2.333 177.333 174.990 0.018 0.000 1.301 122 C CA -0.039 58.994 59.018 0.024 0.000 2.219 122 C CB 0.265 28.018 27.740 0.022 0.000 2.699 122 C HN 0.603 nan 8.230 nan 0.000 0.669 123 G N 0.413 109.217 108.800 0.008 0.000 2.422 123 G HA2 0.396 4.356 3.960 0.000 0.000 0.218 123 G HA3 0.396 4.356 3.960 0.000 0.000 0.218 123 G C 0.571 175.473 174.900 0.004 0.000 1.140 123 G CA 1.011 46.112 45.100 0.002 0.000 0.775 123 G HN 1.145 nan 8.290 nan 0.000 0.545 124 G N -1.963 106.841 108.800 0.006 0.000 2.698 124 G HA2 0.504 4.464 3.960 0.000 0.000 0.293 124 G HA3 0.504 4.464 3.960 0.000 0.000 0.293 124 G C -2.077 172.831 174.900 0.014 0.000 1.437 124 G CA -0.381 44.724 45.100 0.009 0.000 0.852 124 G HN 0.375 nan 8.290 nan 0.000 0.499 125 V N 0.713 120.644 119.914 0.029 0.000 2.789 125 V HA 0.635 4.755 4.120 0.000 0.000 0.311 125 V C -0.550 175.584 176.094 0.066 0.000 1.073 125 V CA -0.622 61.708 62.300 0.051 0.000 0.921 125 V CB 1.860 33.735 31.823 0.086 0.000 1.009 125 V HN 0.676 nan 8.190 nan 0.000 0.426 126 I N 5.587 126.199 120.570 0.070 0.000 2.499 126 I HA 0.644 4.815 4.170 0.000 0.000 0.288 126 I C -0.428 175.791 176.117 0.170 0.000 1.048 126 I CA -0.395 60.979 61.300 0.124 0.000 1.062 126 I CB 1.753 39.775 38.000 0.038 0.000 1.238 126 I HN 0.702 nan 8.210 nan 0.000 0.426 127 M N 3.515 123.235 119.600 0.200 0.000 2.531 127 M HA 0.808 5.288 4.480 0.000 0.000 0.286 127 M C 0.285 176.513 176.300 -0.121 0.000 1.232 127 M CA -0.307 55.053 55.300 0.101 0.000 0.877 127 M CB 2.445 35.080 32.600 0.059 0.000 1.726 127 M HN 0.697 nan 8.290 nan 0.000 0.463 128 G N 1.300 110.008 108.800 -0.154 0.000 2.213 128 G HA2 -0.227 3.733 3.960 0.000 0.000 0.236 128 G HA3 -0.227 3.733 3.960 0.000 0.000 0.236 128 G C -0.126 174.547 174.900 -0.378 0.000 0.991 128 G CA 0.368 45.256 45.100 -0.354 0.000 0.629 128 G HN 0.730 nan 8.290 nan 0.000 0.517 129 F N 2.420 122.358 119.950 -0.020 0.000 2.645 129 F HA 0.473 5.000 4.527 0.000 0.000 0.300 129 F C 1.997 177.801 175.800 0.007 0.000 1.115 129 F CA 0.558 58.550 58.000 -0.013 0.000 1.355 129 F CB 0.113 39.102 39.000 -0.020 0.000 1.026 129 F HN 0.656 nan 8.300 nan 0.000 0.536 130 G N 1.805 110.685 108.800 0.133 0.000 2.574 130 G HA2 -0.329 3.631 3.960 0.000 0.000 0.295 130 G HA3 -0.329 3.631 3.960 0.000 0.000 0.295 130 G C -1.409 173.614 174.900 0.206 0.000 1.300 130 G CA -0.058 45.125 45.100 0.139 0.000 0.944 130 G HN 0.215 nan 8.290 nan 0.000 0.551 131 P HA -0.106 nan 4.420 nan 0.000 0.216 131 P C 2.235 179.675 177.300 0.234 0.000 1.154 131 P CA 1.684 64.931 63.100 0.245 0.000 0.865 131 P CB -0.127 31.649 31.700 0.126 0.000 0.789 132 L N -0.159 121.150 121.223 0.143 0.000 2.129 132 L HA -0.114 4.227 4.340 0.000 0.000 0.212 132 L C 2.203 179.072 176.870 -0.001 0.000 1.087 132 L CA 2.399 57.276 54.840 0.061 0.000 0.757 132 L CB -1.678 40.414 42.059 0.056 0.000 0.896 132 L HN -0.025 nan 8.230 nan 0.000 0.434 133 G N -1.549 107.282 108.800 0.052 0.000 2.442 133 G HA2 -0.340 3.620 3.960 0.000 0.000 0.219 133 G HA3 -0.340 3.620 3.960 0.000 0.000 0.219 133 G C 1.353 176.154 174.900 -0.166 0.000 1.141 133 G CA 1.156 46.214 45.100 -0.070 0.000 0.763 133 G HN 0.538 nan 8.290 nan 0.000 0.554 134 Y N 0.910 121.192 120.300 -0.031 0.000 2.165 134 Y HA -0.126 4.424 4.550 0.000 0.000 0.286 134 Y C 2.767 178.579 175.900 -0.148 0.000 1.155 134 Y CA 1.681 59.758 58.100 -0.038 0.000 1.164 134 Y CB -0.452 38.030 38.460 0.037 0.000 0.978 134 Y HN 0.253 nan 8.280 nan 0.000 0.513 135 N N -0.457 118.169 118.700 -0.122 0.000 2.244 135 N HA -0.156 4.584 4.740 0.000 0.000 0.183 135 N C 1.563 176.743 175.510 -0.550 0.000 1.016 135 N CA 1.342 54.053 53.050 -0.564 0.000 0.866 135 N CB -0.223 37.787 38.487 -0.796 0.000 0.980 135 N HN 0.332 nan 8.380 nan 0.000 0.430 136 M N 0.508 119.910 119.600 -0.331 0.000 2.175 136 M HA -0.046 4.434 4.480 0.000 0.000 0.264 136 M C 2.399 178.595 176.300 -0.172 0.000 1.063 136 M CA 1.152 56.296 55.300 -0.260 0.000 1.119 136 M CB -0.241 32.173 32.600 -0.310 0.000 1.377 136 M HN 0.202 nan 8.290 nan 0.000 0.415 137 A N 0.873 123.604 122.820 -0.149 0.000 1.858 137 A HA -0.134 4.186 4.320 0.000 0.000 0.216 137 A C 2.184 179.741 177.584 -0.044 0.000 1.190 137 A CA 1.443 53.427 52.037 -0.088 0.000 0.617 137 A CB -1.040 17.909 19.000 -0.085 0.000 0.827 137 A HN 0.432 nan 8.150 nan 0.000 0.443 138 L N -1.220 119.978 121.223 -0.042 0.000 1.997 138 L HA -0.292 4.048 4.340 0.000 0.000 0.216 138 L C 2.893 179.809 176.870 0.076 0.000 1.074 138 L CA 2.112 56.968 54.840 0.026 0.000 0.763 138 L CB -0.402 41.681 42.059 0.040 0.000 0.890 138 L HN 0.541 nan 8.230 nan 0.000 0.434 139 M N -0.866 118.763 119.600 0.049 0.000 2.106 139 M HA -0.273 4.208 4.480 0.000 0.000 0.259 139 M C 2.212 178.549 176.300 0.062 0.000 1.068 139 M CA 2.315 57.691 55.300 0.127 0.000 1.100 139 M CB -0.194 32.459 32.600 0.089 0.000 1.351 139 M HN 0.367 nan 8.290 nan 0.000 0.404 140 A N -0.518 122.309 122.820 0.013 0.000 1.930 140 A HA -0.144 4.177 4.320 0.000 0.000 0.215 140 A C 1.919 179.510 177.584 0.012 0.000 1.176 140 A CA 1.283 53.322 52.037 0.003 0.000 0.632 140 A CB -0.515 18.473 19.000 -0.021 0.000 0.819 140 A HN 0.565 nan 8.150 nan 0.000 0.445 141 M N 0.046 119.656 119.600 0.017 0.000 2.086 141 M HA -0.081 4.399 4.480 0.000 0.000 0.261 141 M C 1.900 178.219 176.300 0.031 0.000 1.067 141 M CA 1.776 57.088 55.300 0.020 0.000 1.116 141 M CB -0.682 31.931 32.600 0.022 0.000 1.348 141 M HN 0.104 nan 8.290 nan 0.000 0.407 142 V N 1.052 120.995 119.914 0.050 0.000 2.324 142 V HA -0.310 3.810 4.120 0.000 0.000 0.250 142 V C 2.477 178.595 176.094 0.039 0.000 1.060 142 V CA 2.208 64.540 62.300 0.052 0.000 1.042 142 V CB -1.156 30.713 31.823 0.077 0.000 0.650 142 V HN 0.610 nan 8.190 nan 0.000 0.450 143 N N -0.307 118.415 118.700 0.036 0.000 2.331 143 N HA -0.020 4.720 4.740 0.000 0.000 0.180 143 N C 1.694 177.213 175.510 0.014 0.000 1.019 143 N CA 1.136 54.202 53.050 0.025 0.000 0.881 143 N CB 0.040 38.541 38.487 0.024 0.000 0.972 143 N HN 0.478 nan 8.380 nan 0.000 0.435 144 I N 0.424 121.000 120.570 0.010 0.000 2.584 144 I HA -0.137 4.034 4.170 0.000 0.000 0.255 144 I C 2.043 178.163 176.117 0.005 0.000 1.145 144 I CA 0.364 61.663 61.300 -0.002 0.000 1.462 144 I CB 0.059 38.055 38.000 -0.007 0.000 1.102 144 I HN 0.050 nan 8.210 nan 0.000 0.433 145 L N 0.347 121.580 121.223 0.017 0.000 2.072 145 L HA -0.127 4.213 4.340 0.000 0.000 0.205 145 L C 2.865 179.754 176.870 0.031 0.000 1.079 145 L CA 1.204 56.059 54.840 0.025 0.000 0.752 145 L CB -0.737 41.339 42.059 0.028 0.000 0.906 145 L HN 0.204 nan 8.230 nan 0.000 0.436 146 A N -0.094 122.743 122.820 0.029 0.000 1.908 146 A HA -0.288 4.032 4.320 0.000 0.000 0.218 146 A C 2.290 179.898 177.584 0.039 0.000 1.181 146 A CA 2.129 54.185 52.037 0.032 0.000 0.627 146 A CB -0.565 18.452 19.000 0.028 0.000 0.818 146 A HN 0.491 nan 8.150 nan 0.000 0.445 147 E N -0.909 119.309 120.200 0.030 0.000 2.107 147 E HA -0.140 4.211 4.350 0.000 0.000 0.191 147 E C 2.058 178.691 176.600 0.056 0.000 0.982 147 E CA 1.048 57.467 56.400 0.031 0.000 0.809 147 E CB -0.172 29.525 29.700 -0.004 0.000 0.756 147 E HN 0.656 nan 8.360 nan 0.000 0.459 148 M N 0.235 119.859 119.600 0.040 0.000 2.159 148 M HA -0.138 4.343 4.480 0.000 0.000 0.263 148 M C 2.330 178.723 176.300 0.156 0.000 1.063 148 M CA 1.295 56.644 55.300 0.081 0.000 1.110 148 M CB 0.057 32.685 32.600 0.047 0.000 1.374 148 M HN -0.067 nan 8.290 nan 0.000 0.411 149 K N -0.304 120.157 120.400 0.101 0.000 2.243 149 K HA 0.053 4.374 4.320 0.000 0.000 0.201 149 K C 1.808 178.459 176.600 0.084 0.000 1.051 149 K CA 0.783 57.120 56.287 0.084 0.000 0.970 149 K CB 0.129 32.660 32.500 0.052 0.000 0.755 149 K HN 0.249 nan 8.250 nan 0.000 0.465 150 A N 0.245 123.124 122.820 0.098 0.000 2.014 150 A HA -0.119 4.202 4.320 0.000 0.000 0.218 150 A C 1.772 179.432 177.584 0.127 0.000 1.163 150 A CA 0.817 52.909 52.037 0.092 0.000 0.652 150 A CB -0.430 18.621 19.000 0.085 0.000 0.808 150 A HN 0.423 nan 8.150 nan 0.000 0.449 151 F N 0.140 120.093 119.950 0.005 0.000 2.335 151 F HA -0.008 4.519 4.527 0.000 0.000 0.296 151 F C 2.296 178.098 175.800 0.004 0.000 1.091 151 F CA 1.385 59.387 58.000 0.005 0.000 1.399 151 F CB 0.001 39.005 39.000 0.006 0.000 1.067 151 F HN 0.237 nan 8.300 nan 0.000 0.520 152 Q N -0.186 119.656 119.800 0.070 0.000 2.172 152 Q HA -0.192 4.149 4.340 0.000 0.000 0.200 152 Q C 1.815 177.774 176.000 -0.068 0.000 0.964 152 Q CA 1.505 57.294 55.803 -0.023 0.000 0.855 152 Q CB -0.099 28.674 28.738 0.058 0.000 0.918 152 Q HN 0.352 nan 8.270 nan 0.000 0.444 153 E N 0.402 120.580 120.200 -0.036 0.000 2.299 153 E HA -0.011 4.339 4.350 0.000 0.000 0.193 153 E C 1.352 177.912 176.600 -0.067 0.000 0.998 153 E CA 0.903 57.279 56.400 -0.040 0.000 0.851 153 E CB 0.021 29.714 29.700 -0.011 0.000 0.795 153 E HN 0.283 nan 8.360 nan 0.000 0.492 154 A N -0.121 122.638 122.820 -0.100 0.000 2.169 154 A HA 0.051 4.371 4.320 0.000 0.000 0.212 154 A C 1.781 179.258 177.584 -0.179 0.000 1.153 154 A CA 0.695 52.662 52.037 -0.117 0.000 0.756 154 A CB -0.035 18.910 19.000 -0.092 0.000 0.813 154 A HN 0.273 nan 8.150 nan 0.000 0.471 155 Q N -1.105 118.552 119.800 -0.238 0.000 2.164 155 Q HA 0.066 4.407 4.340 0.000 0.000 0.226 155 Q C 1.516 177.431 176.000 -0.141 0.000 0.813 155 Q CA 0.361 56.028 55.803 -0.227 0.000 0.978 155 Q CB 0.480 28.998 28.738 -0.367 0.000 1.149 155 Q HN 0.795 nan 8.270 nan 0.000 0.489 156 K N -0.752 119.583 120.400 -0.109 0.000 2.356 156 K HA 0.115 4.435 4.320 0.000 0.000 0.195 156 K C 1.081 177.650 176.600 -0.052 0.000 1.037 156 K CA 0.404 56.650 56.287 -0.069 0.000 1.014 156 K CB 0.297 32.765 32.500 -0.053 0.000 0.815 156 K HN -0.058 nan 8.250 nan 0.000 0.507 157 N N 0.965 119.632 118.700 -0.055 0.000 2.446 157 N HA -0.016 4.724 4.740 0.000 0.000 0.179 157 N C -0.002 175.485 175.510 -0.038 0.000 1.054 157 N CA 0.345 53.371 53.050 -0.040 0.000 0.905 157 N CB -0.006 38.459 38.487 -0.036 0.000 0.973 157 N HN 0.244 nan 8.380 nan 0.000 0.448 158 N N 0.000 118.671 118.700 -0.048 0.000 1.763 158 N HA 0.000 4.740 4.740 0.000 0.000 0.220 158 N CA 0.000 53.025 53.050 -0.041 0.000 0.885 158 N CB 0.000 38.457 38.487 -0.049 0.000 1.341 158 N HN 0.000 nan 8.380 nan 0.000 0.667