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 1vyk_1_A DATA FIRST_RESID 1 DATA SEQUENCE EARPIVVGPP PPLXXXXXXX XXXXXXXXXX XXXTKDRFYL QPLPPTEAAQ DATA SEQUENCE RAKVSASEIL NVKQFIDRKA WPSLQNDLRL RASYLRYDLK TVISAKPKDE DATA SEQUENCE KKSLQELTSK LFSSIDNLDH AAKIKSPTEA EKYYGQTVSN INEVLAKLG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.590 176.600 -0.017 0.000 1.382 1 E CA 0.000 56.342 56.400 -0.096 0.000 0.976 1 E CB 0.000 29.639 29.700 -0.102 0.000 0.812 2 A N 2.386 125.230 122.820 0.040 0.000 1.724 2 A HA -0.339 3.979 4.320 -0.003 0.000 0.348 2 A C 1.080 178.688 177.584 0.040 0.000 4.921 2 A CA 2.645 54.712 52.037 0.050 0.000 1.023 2 A CB -0.847 18.169 19.000 0.027 0.000 0.540 2 A HN 0.518 nan 8.150 nan 0.000 0.472 3 R N 1.561 122.063 120.500 0.004 0.000 2.234 3 R HA 0.397 4.735 4.340 -0.003 0.000 0.324 3 R C -2.603 173.683 176.300 -0.025 0.000 1.054 3 R CA -1.457 54.641 56.100 -0.004 0.000 0.912 3 R CB 0.806 31.097 30.300 -0.014 0.000 1.030 3 R HN 0.451 nan 8.270 nan 0.000 0.455 4 P HA 0.165 nan 4.420 nan 0.000 0.279 4 P C -0.511 176.748 177.300 -0.068 0.000 1.252 4 P CA -0.370 62.699 63.100 -0.051 0.000 0.811 4 P CB 1.067 32.752 31.700 -0.026 0.000 1.035 5 I N 1.089 121.579 120.570 -0.133 0.000 2.352 5 I HA 0.107 4.275 4.170 -0.003 0.000 0.290 5 I C 0.296 176.431 176.117 0.029 0.000 1.036 5 I CA -0.652 60.612 61.300 -0.059 0.000 1.336 5 I CB 0.872 38.811 38.000 -0.101 0.000 1.407 5 I HN -0.009 nan 8.210 nan 0.000 0.497 6 V N 7.798 127.729 119.914 0.028 0.000 2.432 6 V HA 0.204 4.322 4.120 -0.003 0.000 0.271 6 V C 0.418 176.540 176.094 0.046 0.000 1.046 6 V CA -0.492 61.813 62.300 0.008 0.000 0.945 6 V CB 1.115 32.934 31.823 -0.006 0.000 0.992 6 V HN 0.564 nan 8.190 nan 0.000 0.471 7 V N 2.802 122.746 119.914 0.050 0.000 3.211 7 V HA 0.931 5.049 4.120 -0.003 0.000 0.319 7 V C 0.758 176.863 176.094 0.018 0.000 1.096 7 V CA -0.479 61.851 62.300 0.051 0.000 1.029 7 V CB 1.306 33.166 31.823 0.062 0.000 1.137 7 V HN 0.842 nan 8.190 nan 0.000 0.453 8 G N 1.472 110.281 108.800 0.016 0.000 2.491 8 G HA2 0.517 4.476 3.960 -0.003 0.000 0.242 8 G HA3 0.517 4.476 3.960 -0.003 0.000 0.242 8 G C -2.228 172.676 174.900 0.006 0.000 1.266 8 G CA -0.752 44.355 45.100 0.012 0.000 0.844 8 G HN 0.823 nan 8.290 nan 0.000 0.571 9 P HA 0.289 nan 4.420 nan 0.000 0.276 9 P C -2.406 174.898 177.300 0.007 0.000 1.261 9 P CA -1.363 61.742 63.100 0.007 0.000 0.800 9 P CB 0.622 32.334 31.700 0.020 0.000 1.066 10 P HA 0.264 nan 4.420 nan 0.000 0.272 10 P C -2.379 174.926 177.300 0.008 0.000 1.223 10 P CA -1.138 61.965 63.100 0.005 0.000 0.784 10 P CB -1.314 30.388 31.700 0.002 0.000 0.923 11 P HA 0.227 nan 4.420 nan 0.000 0.270 11 P C -2.243 175.063 177.300 0.010 0.000 1.223 11 P CA -0.852 62.253 63.100 0.008 0.000 0.785 11 P CB -1.376 30.328 31.700 0.006 0.000 0.923 12 P HA 0.045 nan 4.420 nan 0.000 0.267 12 P C -0.090 177.215 177.300 0.008 0.000 1.200 12 P CA -0.129 62.978 63.100 0.011 0.000 0.772 12 P CB 0.222 31.929 31.700 0.011 0.000 0.855 35 K N 1.439 121.806 120.400 -0.055 0.000 2.447 35 K HA 0.175 4.494 4.320 -0.003 0.000 0.281 35 K C -0.181 176.342 176.600 -0.127 0.000 1.031 35 K CA 0.445 56.690 56.287 -0.072 0.000 1.019 35 K CB -0.021 32.447 32.500 -0.054 0.000 0.918 35 K HN 0.630 nan 8.250 nan 0.000 0.476 36 D N 1.986 122.292 120.400 -0.158 0.000 2.837 36 D HA -0.191 4.447 4.640 -0.003 0.000 0.230 36 D C -0.819 175.259 176.300 -0.369 0.000 1.152 36 D CA 1.025 54.882 54.000 -0.238 0.000 0.736 36 D CB -0.458 40.237 40.800 -0.175 0.000 1.084 36 D HN 0.607 nan 8.370 nan 0.000 0.429 37 R N -0.642 119.605 120.500 -0.422 0.000 2.778 37 R HA 0.637 4.975 4.340 -0.003 0.000 0.277 37 R C 0.420 176.271 176.300 -0.748 0.000 0.977 37 R CA -0.675 55.106 56.100 -0.531 0.000 0.950 37 R CB 1.055 31.121 30.300 -0.391 0.000 1.165 37 R HN -0.115 nan 8.270 nan 0.000 0.474 38 F N 0.484 120.203 119.950 -0.384 0.000 2.370 38 F HA 0.353 4.878 4.527 -0.003 0.000 0.319 38 F C 0.068 175.551 175.800 -0.528 0.000 1.129 38 F CA -0.509 57.267 58.000 -0.373 0.000 1.109 38 F CB 0.704 39.558 39.000 -0.243 0.000 1.262 38 F HN 0.284 nan 8.300 nan 0.000 0.534 39 Y N 1.567 121.965 120.300 0.163 0.000 2.393 39 Y HA 0.604 5.152 4.550 -0.003 0.000 0.341 39 Y C -0.629 175.312 175.900 0.068 0.000 0.988 39 Y CA -0.910 57.237 58.100 0.078 0.000 1.078 39 Y CB 1.730 40.233 38.460 0.071 0.000 1.203 39 Y HN 0.344 nan 8.280 nan 0.000 0.453 40 L N 3.177 124.493 121.223 0.155 0.000 2.409 40 L HA 0.496 4.834 4.340 -0.003 0.000 0.272 40 L C -1.074 175.787 176.870 -0.015 0.000 0.980 40 L CA -0.549 54.338 54.840 0.080 0.000 0.826 40 L CB 1.835 43.861 42.059 -0.055 0.000 1.268 40 L HN 0.643 nan 8.230 nan 0.000 0.407 41 Q N 5.944 125.745 119.800 0.002 0.000 2.331 41 Q HA 0.427 4.765 4.340 -0.003 0.000 0.257 41 Q C -2.339 173.581 176.000 -0.133 0.000 0.957 41 Q CA -1.906 53.866 55.803 -0.051 0.000 0.923 41 Q CB 1.478 30.213 28.738 -0.005 0.000 1.212 41 Q HN 0.394 nan 8.270 nan 0.000 0.443 42 P HA 0.022 nan 4.420 nan 0.000 0.268 42 P C -1.008 176.300 177.300 0.014 0.000 1.205 42 P CA 0.406 63.433 63.100 -0.121 0.000 0.771 42 P CB 0.562 32.272 31.700 0.018 0.000 0.858 43 L N 4.489 125.756 121.223 0.074 0.000 2.323 43 L HA 0.563 4.902 4.340 -0.003 0.000 0.265 43 L C -2.200 174.716 176.870 0.077 0.000 1.012 43 L CA -2.628 52.245 54.840 0.056 0.000 0.820 43 L CB 1.731 43.808 42.059 0.029 0.000 1.334 43 L HN 0.178 nan 8.230 nan 0.000 0.427 44 P HA 0.143 nan 4.420 nan 0.000 0.272 44 P C -2.178 175.146 177.300 0.040 0.000 1.230 44 P CA -1.108 62.017 63.100 0.043 0.000 0.788 44 P CB 0.055 31.772 31.700 0.027 0.000 0.949 45 P HA -0.204 nan 4.420 nan 0.000 0.216 45 P C 1.348 178.662 177.300 0.024 0.000 1.157 45 P CA 2.022 65.139 63.100 0.029 0.000 0.880 45 P CB -0.389 31.323 31.700 0.020 0.000 0.791 46 T N -0.536 114.028 114.554 0.017 0.000 2.708 46 T HA -0.143 4.205 4.350 -0.003 0.000 0.266 46 T C 1.623 176.329 174.700 0.010 0.000 1.037 46 T CA 1.389 63.497 62.100 0.012 0.000 1.146 46 T CB -0.671 68.202 68.868 0.008 0.000 0.865 46 T HN 0.340 nan 8.240 nan 0.000 0.435 47 E N 0.966 121.171 120.200 0.009 0.000 2.150 47 E HA 0.015 4.364 4.350 -0.003 0.000 0.193 47 E C 2.496 179.098 176.600 0.003 0.000 0.985 47 E CA 0.759 57.160 56.400 0.001 0.000 0.814 47 E CB -0.164 29.534 29.700 -0.003 0.000 0.752 47 E HN 0.454 nan 8.360 nan 0.000 0.466 48 A N 1.606 124.440 122.820 0.024 0.000 1.902 48 A HA -0.098 4.220 4.320 -0.003 0.000 0.217 48 A C 2.402 180.007 177.584 0.034 0.000 1.181 48 A CA 1.587 53.650 52.037 0.042 0.000 0.623 48 A CB -0.564 18.481 19.000 0.076 0.000 0.818 48 A HN 0.288 nan 8.150 nan 0.000 0.443 49 A N -0.850 121.986 122.820 0.026 0.000 1.902 49 A HA -0.176 4.142 4.320 -0.003 0.000 0.217 49 A C 2.158 179.750 177.584 0.012 0.000 1.181 49 A CA 2.109 54.160 52.037 0.023 0.000 0.623 49 A CB -0.498 18.512 19.000 0.018 0.000 0.818 49 A HN 0.545 nan 8.150 nan 0.000 0.443 50 Q N 0.083 119.884 119.800 0.002 0.000 2.084 50 Q HA -0.149 4.189 4.340 -0.003 0.000 0.202 50 Q C 2.152 178.140 176.000 -0.021 0.000 0.978 50 Q CA 2.179 57.977 55.803 -0.009 0.000 0.844 50 Q CB -0.370 28.359 28.738 -0.015 0.000 0.898 50 Q HN 0.630 nan 8.270 nan 0.000 0.426 51 R N -0.732 119.748 120.500 -0.034 0.000 2.120 51 R HA -0.056 4.282 4.340 -0.003 0.000 0.234 51 R C 2.014 178.296 176.300 -0.029 0.000 1.123 51 R CA 1.170 57.226 56.100 -0.074 0.000 0.975 51 R CB -0.387 29.832 30.300 -0.134 0.000 0.866 51 R HN 0.352 nan 8.270 nan 0.000 0.446 52 A N 1.152 123.982 122.820 0.017 0.000 1.902 52 A HA -0.184 4.134 4.320 -0.003 0.000 0.217 52 A C 1.909 179.514 177.584 0.035 0.000 1.181 52 A CA 1.596 53.665 52.037 0.053 0.000 0.623 52 A CB -0.287 18.753 19.000 0.066 0.000 0.818 52 A HN 0.329 nan 8.150 nan 0.000 0.443 53 K N -0.486 119.924 120.400 0.016 0.000 2.097 53 K HA -0.046 4.272 4.320 -0.003 0.000 0.205 53 K C 1.856 178.460 176.600 0.007 0.000 1.050 53 K CA 1.322 57.615 56.287 0.010 0.000 0.938 53 K CB -0.330 32.172 32.500 0.003 0.000 0.718 53 K HN 0.309 nan 8.250 nan 0.000 0.442 54 V N 1.074 120.987 119.914 -0.001 0.000 2.270 54 V HA -0.241 3.877 4.120 -0.003 0.000 0.245 54 V C 2.118 178.224 176.094 0.020 0.000 1.043 54 V CA 1.924 64.223 62.300 -0.002 0.000 1.014 54 V CB -0.390 31.415 31.823 -0.030 0.000 0.645 54 V HN 0.252 nan 8.190 nan 0.000 0.447 55 S N 0.279 116.001 115.700 0.035 0.000 2.382 55 S HA -0.177 4.291 4.470 -0.003 0.000 0.228 55 S C 2.226 176.866 174.600 0.067 0.000 1.027 55 S CA 1.373 59.626 58.200 0.088 0.000 0.991 55 S CB -0.544 62.750 63.200 0.156 0.000 0.823 55 S HN 0.648 nan 8.310 nan 0.000 0.469 56 A N 2.077 124.921 122.820 0.041 0.000 1.883 56 A HA -0.162 4.156 4.320 -0.003 0.000 0.217 56 A C 2.411 180.003 177.584 0.013 0.000 1.186 56 A CA 2.233 54.277 52.037 0.012 0.000 0.624 56 A CB -1.205 17.794 19.000 -0.001 0.000 0.822 56 A HN 0.649 nan 8.150 nan 0.000 0.444 57 S N 0.011 115.722 115.700 0.018 0.000 2.383 57 S HA -0.237 4.231 4.470 -0.003 0.000 0.229 57 S C 1.668 176.290 174.600 0.037 0.000 1.030 57 S CA 1.635 59.847 58.200 0.020 0.000 1.002 57 S CB -0.559 62.650 63.200 0.015 0.000 0.829 57 S HN 0.680 nan 8.310 nan 0.000 0.467 58 E N 0.980 121.209 120.200 0.048 0.000 2.106 58 E HA 0.044 4.392 4.350 -0.003 0.000 0.192 58 E C 2.042 178.695 176.600 0.088 0.000 0.984 58 E CA 1.169 57.609 56.400 0.067 0.000 0.806 58 E CB -0.338 29.409 29.700 0.079 0.000 0.750 58 E HN 0.580 nan 8.360 nan 0.000 0.458 59 I N 1.018 121.636 120.570 0.080 0.000 2.226 59 I HA -0.279 3.889 4.170 -0.003 0.000 0.245 59 I C 2.123 178.325 176.117 0.142 0.000 1.100 59 I CA 1.076 62.435 61.300 0.097 0.000 1.374 59 I CB -0.135 37.889 38.000 0.039 0.000 1.057 59 I HN 0.139 nan 8.210 nan 0.000 0.413 60 L N 0.212 121.496 121.223 0.102 0.000 2.376 60 L HA -0.130 4.208 4.340 -0.003 0.000 0.219 60 L C 1.704 178.706 176.870 0.221 0.000 1.133 60 L CA 0.592 55.535 54.840 0.171 0.000 0.816 60 L CB -0.647 41.443 42.059 0.052 0.000 0.933 60 L HN 0.271 nan 8.230 nan 0.000 0.449 61 N N 0.080 118.846 118.700 0.109 0.000 2.521 61 N HA -0.083 4.655 4.740 -0.003 0.000 0.188 61 N C 1.521 176.998 175.510 -0.056 0.000 1.146 61 N CA 0.468 53.527 53.050 0.015 0.000 0.893 61 N CB 0.149 38.629 38.487 -0.011 0.000 0.975 61 N HN 0.287 nan 8.380 nan 0.000 0.451 62 V N -2.369 117.597 119.914 0.086 0.000 3.573 62 V HA 0.125 4.244 4.120 -0.003 0.000 0.270 62 V C 2.083 178.118 176.094 -0.098 0.000 1.221 62 V CA 0.640 63.002 62.300 0.104 0.000 1.163 62 V CB -0.377 31.655 31.823 0.348 0.000 0.847 62 V HN -0.062 nan 8.190 nan 0.000 0.468 63 K N 2.362 122.616 120.400 -0.244 0.000 2.113 63 K HA -0.259 4.059 4.320 -0.003 0.000 0.208 63 K C 2.271 178.655 176.600 -0.359 0.000 1.047 63 K CA 2.450 58.432 56.287 -0.509 0.000 0.928 63 K CB -0.616 31.541 32.500 -0.572 0.000 0.716 63 K HN 0.864 nan 8.250 nan 0.000 0.446 64 Q N -0.987 118.578 119.800 -0.392 0.000 2.135 64 Q HA -0.203 4.135 4.340 -0.003 0.000 0.204 64 Q C 1.700 177.481 176.000 -0.366 0.000 0.981 64 Q CA 1.761 57.317 55.803 -0.411 0.000 0.856 64 Q CB -0.560 27.864 28.738 -0.523 0.000 0.902 64 Q HN 0.269 nan 8.270 nan 0.000 0.425 65 F N 1.181 121.034 119.950 -0.161 0.000 2.186 65 F HA 0.014 4.541 4.527 -0.000 0.000 0.299 65 F C 2.188 177.785 175.800 -0.339 0.000 1.090 65 F CA 0.327 58.201 58.000 -0.209 0.000 1.307 65 F CB -0.440 38.479 39.000 -0.136 0.000 1.019 65 F HN 0.000 nan 8.300 nan 0.000 0.489 66 I N 0.119 120.614 120.570 -0.125 0.000 2.179 66 I HA -0.287 3.881 4.170 -0.003 0.000 0.242 66 I C 1.986 177.940 176.117 -0.272 0.000 1.088 66 I CA 1.504 62.670 61.300 -0.222 0.000 1.357 66 I CB -0.489 37.440 38.000 -0.119 0.000 1.051 66 I HN 0.025 nan 8.210 nan 0.000 0.409 67 D N 0.752 121.023 120.400 -0.215 0.000 2.178 67 D HA -0.123 4.516 4.640 -0.003 0.000 0.201 67 D C 2.066 178.264 176.300 -0.170 0.000 0.980 67 D CA 1.126 55.025 54.000 -0.169 0.000 0.842 67 D CB -0.182 40.525 40.800 -0.156 0.000 0.948 67 D HN 0.330 nan 8.370 nan 0.000 0.472 68 R N 0.305 120.685 120.500 -0.201 0.000 2.317 68 R HA 0.162 4.500 4.340 -0.003 0.000 0.208 68 R C 0.176 176.307 176.300 -0.281 0.000 0.914 68 R CA -0.097 55.895 56.100 -0.179 0.000 1.060 68 R CB 0.281 30.508 30.300 -0.122 0.000 1.015 68 R HN 0.012 nan 8.270 nan 0.000 0.498 69 K N -0.027 120.064 120.400 -0.514 0.000 3.096 69 K HA -0.186 4.132 4.320 -0.003 0.000 0.266 69 K C -0.520 175.440 176.600 -1.066 0.000 1.043 69 K CA 0.560 56.254 56.287 -0.989 0.000 0.758 69 K CB -1.236 31.064 32.500 -0.333 0.000 1.260 69 K HN 0.315 nan 8.250 nan 0.000 0.481 70 A N 0.192 122.570 122.820 -0.736 0.000 3.094 70 A HA 0.290 4.608 4.320 -0.003 0.000 0.288 70 A C 0.796 178.175 177.584 -0.342 0.000 1.519 70 A CA -0.672 51.138 52.037 -0.379 0.000 1.227 70 A CB -0.447 18.499 19.000 -0.089 0.000 1.175 70 A HN 0.507 nan 8.150 nan 0.000 0.568 71 W N 1.364 122.661 121.300 -0.005 0.000 2.379 71 W HA -0.039 4.620 4.660 -0.002 0.000 0.307 71 W C -0.878 175.606 176.519 -0.059 0.000 1.200 71 W CA 1.517 58.850 57.345 -0.019 0.000 1.297 71 W CB -1.237 28.216 29.460 -0.011 0.000 1.140 71 W HN 0.452 nan 8.180 nan 0.000 0.507 72 P HA -0.148 nan 4.420 nan 0.000 0.216 72 P C 1.597 178.846 177.300 -0.085 0.000 1.150 72 P CA 2.164 65.285 63.100 0.035 0.000 0.837 72 P CB -0.140 31.572 31.700 0.019 0.000 0.786 73 S N -0.595 114.974 115.700 -0.219 0.000 2.368 73 S HA -0.132 4.336 4.470 -0.003 0.000 0.225 73 S C 1.744 175.909 174.600 -0.725 0.000 1.030 73 S CA 0.932 58.814 58.200 -0.530 0.000 0.999 73 S CB -1.112 61.628 63.200 -0.766 0.000 0.844 73 S HN 0.063 nan 8.310 nan 0.000 0.459 74 L N 1.966 122.900 121.223 -0.482 0.000 1.994 74 L HA -0.132 4.206 4.340 -0.003 0.000 0.208 74 L C 2.228 179.086 176.870 -0.022 0.000 1.071 74 L CA 1.859 56.604 54.840 -0.159 0.000 0.745 74 L CB -0.956 41.174 42.059 0.119 0.000 0.892 74 L HN 0.272 nan 8.230 nan 0.000 0.431 75 Q N -0.587 119.231 119.800 0.029 0.000 2.061 75 Q HA -0.207 4.131 4.340 -0.003 0.000 0.204 75 Q C 1.990 178.025 176.000 0.059 0.000 0.984 75 Q CA 1.774 57.616 55.803 0.065 0.000 0.846 75 Q CB -0.269 28.512 28.738 0.073 0.000 0.902 75 Q HN 0.614 nan 8.270 nan 0.000 0.421 76 N N 0.741 119.455 118.700 0.024 0.000 2.142 76 N HA -0.144 4.594 4.740 -0.003 0.000 0.186 76 N C 1.385 176.962 175.510 0.112 0.000 1.023 76 N CA 1.028 54.150 53.050 0.121 0.000 0.852 76 N CB -0.339 38.200 38.487 0.087 0.000 0.998 76 N HN 0.277 nan 8.380 nan 0.000 0.424 77 D N 0.720 121.109 120.400 -0.018 0.000 2.097 77 D HA -0.111 4.527 4.640 -0.003 0.000 0.197 77 D C 2.004 178.313 176.300 0.015 0.000 0.984 77 D CA 0.477 54.474 54.000 -0.006 0.000 0.826 77 D CB 0.139 40.972 40.800 0.055 0.000 0.973 77 D HN 0.032 nan 8.370 nan 0.000 0.460 78 L N 1.526 122.788 121.223 0.065 0.000 2.079 78 L HA -0.128 4.210 4.340 -0.003 0.000 0.210 78 L C 2.502 179.407 176.870 0.058 0.000 1.081 78 L CA 1.510 56.401 54.840 0.085 0.000 0.752 78 L CB -0.348 41.782 42.059 0.119 0.000 0.896 78 L HN -0.077 nan 8.230 nan 0.000 0.433 79 R N -1.263 119.281 120.500 0.074 0.000 2.092 79 R HA -0.141 4.197 4.340 -0.003 0.000 0.231 79 R C 2.124 178.396 176.300 -0.047 0.000 1.119 79 R CA 1.390 57.552 56.100 0.102 0.000 0.970 79 R CB -0.629 29.802 30.300 0.217 0.000 0.864 79 R HN 0.310 nan 8.270 nan 0.000 0.440 80 L N 1.294 122.300 121.223 -0.362 0.000 1.994 80 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 80 L C 2.057 178.631 176.870 -0.493 0.000 1.071 80 L CA 1.833 56.116 54.840 -0.929 0.000 0.745 80 L CB -0.319 40.987 42.059 -1.254 0.000 0.892 80 L HN -0.020 nan 8.230 nan 0.000 0.431 81 R N 0.230 120.623 120.500 -0.178 0.000 2.081 81 R HA 0.006 4.344 4.340 -0.003 0.000 0.235 81 R C 2.237 178.600 176.300 0.106 0.000 1.131 81 R CA 1.380 57.499 56.100 0.031 0.000 0.960 81 R CB -1.689 28.657 30.300 0.078 0.000 0.856 81 R HN 0.526 nan 8.270 nan 0.000 0.436 82 A N 0.767 123.654 122.820 0.111 0.000 1.930 82 A HA -0.099 4.219 4.320 -0.003 0.000 0.217 82 A C 2.397 180.120 177.584 0.231 0.000 1.175 82 A CA 1.671 53.882 52.037 0.291 0.000 0.627 82 A CB -0.459 18.717 19.000 0.294 0.000 0.815 82 A HN 0.273 nan 8.150 nan 0.000 0.443 83 S N -1.294 114.433 115.700 0.045 0.000 2.356 83 S HA -0.167 4.301 4.470 -0.003 0.000 0.223 83 S C 1.801 176.445 174.600 0.074 0.000 1.032 83 S CA 1.586 59.780 58.200 -0.011 0.000 1.005 83 S CB -0.571 62.542 63.200 -0.145 0.000 0.867 83 S HN 0.730 nan 8.310 nan 0.000 0.449 84 Y N 0.977 121.323 120.300 0.077 0.000 2.184 84 Y HA 0.018 4.566 4.550 -0.004 0.000 0.290 84 Y C 2.354 178.347 175.900 0.156 0.000 1.129 84 Y CA 0.492 58.645 58.100 0.087 0.000 1.144 84 Y CB -0.203 38.283 38.460 0.044 0.000 0.995 84 Y HN 0.135 nan 8.280 nan 0.000 0.513 85 L N -0.028 121.421 121.223 0.377 0.000 2.083 85 L HA -0.249 4.089 4.340 -0.003 0.000 0.209 85 L C 2.709 179.795 176.870 0.360 0.000 1.083 85 L CA 1.249 56.316 54.840 0.379 0.000 0.752 85 L CB -0.345 41.986 42.059 0.452 0.000 0.899 85 L HN 0.232 nan 8.230 nan 0.000 0.433 86 R N -1.192 119.434 120.500 0.210 0.000 2.075 86 R HA -0.239 4.099 4.340 -0.003 0.000 0.232 86 R C 2.368 178.623 176.300 -0.074 0.000 1.126 86 R CA 1.728 57.655 56.100 -0.288 0.000 0.963 86 R CB -0.368 29.571 30.300 -0.602 0.000 0.858 86 R HN 0.248 nan 8.270 nan 0.000 0.435 87 Y N 1.585 121.871 120.300 -0.023 0.000 2.163 87 Y HA -0.184 4.364 4.550 -0.004 0.000 0.288 87 Y C 1.884 177.805 175.900 0.035 0.000 1.136 87 Y CA 1.929 60.034 58.100 0.009 0.000 1.147 87 Y CB -0.084 38.407 38.460 0.052 0.000 0.987 87 Y HN 0.132 nan 8.280 nan 0.000 0.509 88 D N 0.012 120.594 120.400 0.303 0.000 2.117 88 D HA -0.175 4.463 4.640 -0.003 0.000 0.197 88 D C 2.275 178.637 176.300 0.104 0.000 0.987 88 D CA 1.487 55.611 54.000 0.208 0.000 0.829 88 D CB -0.401 40.505 40.800 0.175 0.000 0.961 88 D HN 0.379 nan 8.370 nan 0.000 0.460 89 L N 0.558 121.843 121.223 0.103 0.000 2.141 89 L HA -0.132 4.207 4.340 -0.003 0.000 0.209 89 L C 2.469 179.344 176.870 0.008 0.000 1.094 89 L CA 0.902 55.787 54.840 0.075 0.000 0.763 89 L CB -0.271 41.872 42.059 0.140 0.000 0.908 89 L HN -0.023 nan 8.230 nan 0.000 0.437 90 K N -0.149 120.215 120.400 -0.060 0.000 2.057 90 K HA -0.173 4.145 4.320 -0.003 0.000 0.207 90 K C 2.021 178.557 176.600 -0.105 0.000 1.049 90 K CA 1.877 58.090 56.287 -0.123 0.000 0.931 90 K CB -0.043 32.311 32.500 -0.243 0.000 0.714 90 K HN 0.180 nan 8.250 nan 0.000 0.440 91 T N 0.593 115.089 114.554 -0.096 0.000 2.684 91 T HA -0.127 4.221 4.350 -0.003 0.000 0.267 91 T C 1.848 176.544 174.700 -0.005 0.000 1.036 91 T CA 1.504 63.583 62.100 -0.036 0.000 1.148 91 T CB -0.181 68.711 68.868 0.041 0.000 0.863 91 T HN 0.004 nan 8.240 nan 0.000 0.436 92 V N 1.291 121.211 119.914 0.010 0.000 2.295 92 V HA -0.136 3.982 4.120 -0.003 0.000 0.246 92 V C 2.396 178.493 176.094 0.005 0.000 1.049 92 V CA 1.478 63.787 62.300 0.016 0.000 1.024 92 V CB -0.621 31.219 31.823 0.027 0.000 0.648 92 V HN 0.469 nan 8.190 nan 0.000 0.447 93 I N 0.049 120.618 120.570 -0.001 0.000 2.208 93 I HA -0.253 3.915 4.170 -0.003 0.000 0.245 93 I C 2.544 178.654 176.117 -0.012 0.000 1.097 93 I CA 1.677 62.974 61.300 -0.005 0.000 1.363 93 I CB -0.403 37.591 38.000 -0.010 0.000 1.051 93 I HN 0.237 nan 8.210 nan 0.000 0.413 94 S N 0.367 116.055 115.700 -0.021 0.000 2.419 94 S HA -0.112 4.356 4.470 -0.003 0.000 0.233 94 S C 1.973 176.567 174.600 -0.009 0.000 1.016 94 S CA 1.314 59.502 58.200 -0.021 0.000 0.974 94 S CB -0.200 62.982 63.200 -0.031 0.000 0.786 94 S HN 0.571 nan 8.310 nan 0.000 0.492 95 A N 0.371 123.189 122.820 -0.004 0.000 2.238 95 A HA 0.192 4.510 4.320 -0.003 0.000 0.210 95 A C 0.870 178.455 177.584 0.002 0.000 1.179 95 A CA 0.138 52.176 52.037 0.001 0.000 0.827 95 A CB 0.157 19.161 19.000 0.006 0.000 0.856 95 A HN 0.109 nan 8.150 nan 0.000 0.488 96 K N 0.964 121.364 120.400 0.001 0.000 2.219 96 K HA 0.293 4.611 4.320 -0.003 0.000 0.258 96 K C -2.705 173.896 176.600 0.001 0.000 1.008 96 K CA -2.052 54.236 56.287 0.002 0.000 0.928 96 K CB -0.054 32.447 32.500 0.003 0.000 0.983 96 K HN 0.027 nan 8.250 nan 0.000 0.484 97 P HA -0.004 nan 4.420 nan 0.000 0.266 97 P C 0.709 178.009 177.300 0.000 0.000 1.195 97 P CA 0.091 63.191 63.100 0.001 0.000 0.768 97 P CB 0.524 32.225 31.700 0.001 0.000 0.838 98 K N 2.428 122.827 120.400 -0.001 0.000 2.077 98 K HA -0.272 4.046 4.320 -0.003 0.000 0.213 98 K C 0.976 177.576 176.600 -0.001 0.000 1.051 98 K CA 2.530 58.816 56.287 -0.001 0.000 0.929 98 K CB -0.436 32.063 32.500 -0.001 0.000 0.715 98 K HN 0.621 nan 8.250 nan 0.000 0.451 99 D N -1.065 119.335 120.400 0.000 0.000 2.378 99 D HA -0.101 4.537 4.640 -0.003 0.000 0.227 99 D C 0.812 177.113 176.300 0.001 0.000 1.012 99 D CA 0.778 54.779 54.000 0.001 0.000 0.905 99 D CB 0.207 41.008 40.800 0.001 0.000 0.895 99 D HN 0.379 nan 8.370 nan 0.000 0.532 100 E N -0.508 119.693 120.200 0.002 0.000 2.514 100 E HA 0.115 4.463 4.350 -0.003 0.000 0.215 100 E C 1.376 177.978 176.600 0.003 0.000 0.946 100 E CA -0.190 56.211 56.400 0.003 0.000 1.038 100 E CB 0.384 30.086 29.700 0.004 0.000 1.069 100 E HN 0.141 nan 8.360 nan 0.000 0.503 101 K N 1.303 121.704 120.400 0.002 0.000 2.025 101 K HA -0.076 4.243 4.320 -0.003 0.000 0.207 101 K C 1.868 178.469 176.600 0.002 0.000 1.049 101 K CA 1.060 57.347 56.287 0.001 0.000 0.933 101 K CB 0.075 32.573 32.500 -0.003 0.000 0.714 101 K HN -0.057 nan 8.250 nan 0.000 0.438 102 K N 0.560 120.961 120.400 0.002 0.000 2.057 102 K HA -0.059 4.259 4.320 -0.003 0.000 0.206 102 K C 2.309 178.913 176.600 0.007 0.000 1.050 102 K CA 1.561 57.850 56.287 0.003 0.000 0.935 102 K CB -0.026 32.475 32.500 0.002 0.000 0.715 102 K HN 0.058 nan 8.250 nan 0.000 0.439 103 S N 1.863 117.567 115.700 0.007 0.000 2.356 103 S HA -0.166 4.302 4.470 -0.003 0.000 0.223 103 S C 1.920 176.528 174.600 0.013 0.000 1.032 103 S CA 1.069 59.275 58.200 0.009 0.000 1.005 103 S CB -0.365 62.839 63.200 0.007 0.000 0.867 103 S HN 0.153 nan 8.310 nan 0.000 0.449 104 L N 1.729 122.961 121.223 0.013 0.000 2.093 104 L HA -0.013 4.325 4.340 -0.003 0.000 0.208 104 L C 2.521 179.407 176.870 0.028 0.000 1.085 104 L CA 1.719 56.571 54.840 0.020 0.000 0.755 104 L CB -0.900 41.170 42.059 0.018 0.000 0.904 104 L HN 0.318 nan 8.230 nan 0.000 0.435 105 Q N -0.614 119.198 119.800 0.021 0.000 2.124 105 Q HA -0.241 4.097 4.340 -0.003 0.000 0.202 105 Q C 2.001 178.021 176.000 0.033 0.000 0.977 105 Q CA 2.001 57.818 55.803 0.023 0.000 0.850 105 Q CB -0.004 28.739 28.738 0.008 0.000 0.901 105 Q HN 0.663 nan 8.270 nan 0.000 0.429 106 E N 0.111 120.326 120.200 0.025 0.000 2.072 106 E HA -0.169 4.180 4.350 -0.003 0.000 0.191 106 E C 2.121 178.741 176.600 0.034 0.000 0.985 106 E CA 1.047 57.462 56.400 0.026 0.000 0.801 106 E CB -0.051 29.660 29.700 0.017 0.000 0.750 106 E HN 0.369 nan 8.360 nan 0.000 0.452 107 L N 0.660 121.901 121.223 0.030 0.000 2.083 107 L HA -0.174 4.164 4.340 -0.003 0.000 0.209 107 L C 2.554 179.451 176.870 0.046 0.000 1.083 107 L CA 1.160 56.016 54.840 0.027 0.000 0.752 107 L CB -0.571 41.499 42.059 0.018 0.000 0.899 107 L HN 0.166 nan 8.230 nan 0.000 0.433 108 T N -1.392 113.210 114.554 0.079 0.000 2.777 108 T HA -0.191 4.157 4.350 -0.003 0.000 0.266 108 T C 2.170 177.009 174.700 0.232 0.000 1.040 108 T CA 1.665 63.862 62.100 0.161 0.000 1.141 108 T CB -0.103 68.867 68.868 0.170 0.000 0.868 108 T HN 0.296 nan 8.240 nan 0.000 0.444 109 S N 0.677 116.466 115.700 0.148 0.000 2.368 109 S HA -0.127 4.341 4.470 -0.003 0.000 0.225 109 S C 2.086 176.756 174.600 0.116 0.000 1.030 109 S CA 1.609 59.894 58.200 0.140 0.000 0.999 109 S CB -0.243 62.999 63.200 0.070 0.000 0.844 109 S HN 0.480 nan 8.310 nan 0.000 0.459 110 K N 0.087 120.527 120.400 0.066 0.000 2.057 110 K HA -0.090 4.228 4.320 -0.003 0.000 0.207 110 K C 2.143 178.745 176.600 0.003 0.000 1.049 110 K CA 1.454 57.760 56.287 0.033 0.000 0.931 110 K CB -0.369 32.142 32.500 0.019 0.000 0.714 110 K HN 0.383 nan 8.250 nan 0.000 0.440 111 L N 0.521 121.725 121.223 -0.031 0.000 2.017 111 L HA -0.101 4.237 4.340 -0.003 0.000 0.208 111 L C 1.803 178.492 176.870 -0.301 0.000 1.073 111 L CA 1.742 56.478 54.840 -0.175 0.000 0.745 111 L CB -0.581 41.338 42.059 -0.234 0.000 0.894 111 L HN 0.155 nan 8.230 nan 0.000 0.432 112 F N -0.574 119.378 119.950 0.003 0.000 2.234 112 F HA -0.153 4.373 4.527 -0.002 0.000 0.299 112 F C 2.556 178.346 175.800 -0.015 0.000 1.087 112 F CA 1.428 59.428 58.000 -0.000 0.000 1.340 112 F CB -0.630 38.371 39.000 0.002 0.000 1.031 112 F HN 0.055 nan 8.300 nan 0.000 0.500 113 S N -0.338 115.417 115.700 0.090 0.000 2.368 113 S HA -0.211 4.257 4.470 -0.003 0.000 0.225 113 S C 2.313 176.883 174.600 -0.049 0.000 1.030 113 S CA 1.572 59.783 58.200 0.018 0.000 0.999 113 S CB -0.631 62.576 63.200 0.011 0.000 0.844 113 S HN 0.513 nan 8.310 nan 0.000 0.459 114 S N 1.590 117.265 115.700 -0.042 0.000 2.402 114 S HA 0.042 4.510 4.470 -0.003 0.000 0.229 114 S C 1.800 176.372 174.600 -0.048 0.000 1.021 114 S CA 0.678 58.858 58.200 -0.033 0.000 0.974 114 S CB -0.673 62.546 63.200 0.032 0.000 0.800 114 S HN 0.454 nan 8.310 nan 0.000 0.484 115 I N 2.349 122.875 120.570 -0.074 0.000 2.179 115 I HA -0.175 3.993 4.170 -0.003 0.000 0.242 115 I C 2.200 178.326 176.117 0.015 0.000 1.088 115 I CA 1.652 62.929 61.300 -0.039 0.000 1.357 115 I CB -0.496 37.429 38.000 -0.124 0.000 1.051 115 I HN 0.216 nan 8.210 nan 0.000 0.409 116 D N 0.809 121.221 120.400 0.020 0.000 2.144 116 D HA -0.156 4.482 4.640 -0.003 0.000 0.199 116 D C 1.893 178.160 176.300 -0.055 0.000 0.984 116 D CA 1.085 55.095 54.000 0.016 0.000 0.834 116 D CB -0.435 40.376 40.800 0.019 0.000 0.955 116 D HN 0.290 nan 8.370 nan 0.000 0.465 117 N N 0.331 118.905 118.700 -0.211 0.000 2.244 117 N HA -0.094 4.644 4.740 -0.003 0.000 0.183 117 N C 1.830 177.194 175.510 -0.243 0.000 1.016 117 N CA 0.187 52.943 53.050 -0.489 0.000 0.866 117 N CB -0.288 37.390 38.487 -1.349 0.000 0.980 117 N HN 0.169 nan 8.380 nan 0.000 0.430 118 L N 1.629 122.836 121.223 -0.025 0.000 2.046 118 L HA -0.124 4.214 4.340 -0.003 0.000 0.208 118 L C 1.802 178.763 176.870 0.151 0.000 1.077 118 L CA 1.778 56.730 54.840 0.186 0.000 0.747 118 L CB -0.901 41.291 42.059 0.220 0.000 0.896 118 L HN 0.044 nan 8.230 nan 0.000 0.432 119 D N -1.663 118.801 120.400 0.107 0.000 2.117 119 D HA -0.320 4.318 4.640 -0.003 0.000 0.197 119 D C 2.226 178.575 176.300 0.082 0.000 0.987 119 D CA 1.636 55.698 54.000 0.103 0.000 0.829 119 D CB -0.099 40.755 40.800 0.091 0.000 0.961 119 D HN 0.664 nan 8.370 nan 0.000 0.460 120 H N -0.238 118.825 119.070 -0.012 0.000 2.352 120 H HA -0.032 4.522 4.556 -0.003 0.000 0.299 120 H C 1.812 177.134 175.328 -0.011 0.000 1.097 120 H CA 2.394 58.424 56.048 -0.030 0.000 1.311 120 H CB -0.533 29.184 29.762 -0.074 0.000 1.377 120 H HN 0.150 nan 8.280 nan 0.000 0.504 121 A N 0.957 123.659 122.820 -0.198 0.000 1.933 121 A HA -0.038 4.280 4.320 -0.003 0.000 0.218 121 A C 2.652 180.090 177.584 -0.245 0.000 1.175 121 A CA 1.746 53.661 52.037 -0.202 0.000 0.628 121 A CB -1.348 17.735 19.000 0.138 0.000 0.814 121 A HN 0.684 nan 8.150 nan 0.000 0.444 122 A N -0.253 122.527 122.820 -0.067 0.000 1.898 122 A HA -0.137 4.182 4.320 -0.003 0.000 0.216 122 A C 2.120 179.582 177.584 -0.203 0.000 1.181 122 A CA 1.876 53.903 52.037 -0.018 0.000 0.620 122 A CB -0.456 18.689 19.000 0.242 0.000 0.819 122 A HN 0.539 nan 8.150 nan 0.000 0.442 123 K N 0.241 120.553 120.400 -0.147 0.000 2.103 123 K HA -0.142 4.176 4.320 -0.003 0.000 0.207 123 K C 1.615 178.069 176.600 -0.243 0.000 1.048 123 K CA 1.872 58.075 56.287 -0.141 0.000 0.930 123 K CB -0.367 32.090 32.500 -0.071 0.000 0.716 123 K HN 0.709 nan 8.250 nan 0.000 0.444 124 I N -2.365 117.995 120.570 -0.350 0.000 3.793 124 I HA 0.113 4.281 4.170 -0.003 0.000 0.315 124 I C -0.613 175.213 176.117 -0.485 0.000 1.275 124 I CA -0.174 60.917 61.300 -0.348 0.000 1.214 124 I CB 0.020 37.829 38.000 -0.318 0.000 1.018 124 I HN 0.006 nan 8.210 nan 0.000 0.439 125 K N 1.660 121.570 120.400 -0.817 0.000 3.150 125 K HA -0.171 4.147 4.320 -0.003 0.000 0.267 125 K C 0.101 176.139 176.600 -0.937 0.000 1.028 125 K CA 0.734 56.137 56.287 -1.473 0.000 0.753 125 K CB -1.785 30.094 32.500 -1.036 0.000 1.288 125 K HN 0.548 nan 8.250 nan 0.000 0.473 126 S N 0.234 115.517 115.700 -0.696 0.000 2.461 126 S HA 0.404 4.872 4.470 -0.003 0.000 0.322 126 S C -1.546 173.029 174.600 -0.042 0.000 1.063 126 S CA -1.977 56.065 58.200 -0.263 0.000 1.120 126 S CB 1.163 64.259 63.200 -0.173 0.000 0.968 126 S HN -0.043 nan 8.310 nan 0.000 0.467 127 P HA -0.125 nan 4.420 nan 0.000 0.215 127 P C 1.746 179.126 177.300 0.134 0.000 1.153 127 P CA 1.586 64.846 63.100 0.267 0.000 0.853 127 P CB -0.199 31.632 31.700 0.218 0.000 0.788 128 T N -2.167 112.426 114.554 0.065 0.000 2.708 128 T HA -0.152 4.196 4.350 -0.003 0.000 0.266 128 T C 1.705 176.405 174.700 -0.000 0.000 1.037 128 T CA 1.197 63.312 62.100 0.025 0.000 1.146 128 T CB -1.092 67.779 68.868 0.005 0.000 0.865 128 T HN 0.205 nan 8.240 nan 0.000 0.435 129 E N 1.626 121.829 120.200 0.005 0.000 2.106 129 E HA 0.035 4.383 4.350 -0.003 0.000 0.192 129 E C 2.665 179.319 176.600 0.090 0.000 0.984 129 E CA 0.869 57.264 56.400 -0.008 0.000 0.806 129 E CB -0.347 29.421 29.700 0.114 0.000 0.750 129 E HN 0.682 nan 8.360 nan 0.000 0.458 130 A N 1.870 124.787 122.820 0.162 0.000 1.877 130 A HA -0.212 4.106 4.320 -0.003 0.000 0.216 130 A C 2.030 179.743 177.584 0.214 0.000 1.186 130 A CA 1.216 53.408 52.037 0.257 0.000 0.620 130 A CB -0.281 18.928 19.000 0.349 0.000 0.822 130 A HN 0.075 nan 8.150 nan 0.000 0.443 131 E N -0.092 120.189 120.200 0.134 0.000 2.085 131 E HA -0.226 4.122 4.350 -0.003 0.000 0.194 131 E C 2.009 178.665 176.600 0.094 0.000 0.994 131 E CA 1.483 57.949 56.400 0.111 0.000 0.801 131 E CB -0.319 29.416 29.700 0.057 0.000 0.743 131 E HN 0.745 nan 8.360 nan 0.000 0.453 132 K N 0.204 120.583 120.400 -0.035 0.000 2.009 132 K HA -0.183 4.135 4.320 -0.003 0.000 0.210 132 K C 2.094 178.613 176.600 -0.136 0.000 1.049 132 K CA 1.439 57.619 56.287 -0.178 0.000 0.929 132 K CB -0.196 32.043 32.500 -0.435 0.000 0.714 132 K HN 0.054 nan 8.250 nan 0.000 0.440 133 Y N -0.760 119.611 120.300 0.118 0.000 2.373 133 Y HA -0.134 4.415 4.550 -0.003 0.000 0.293 133 Y C 2.135 178.099 175.900 0.107 0.000 1.129 133 Y CA 0.867 59.027 58.100 0.101 0.000 1.226 133 Y CB -0.689 37.838 38.460 0.111 0.000 1.000 133 Y HN 0.239 nan 8.280 nan 0.000 0.549 134 Y N 0.297 120.694 120.300 0.161 0.000 2.200 134 Y HA -0.097 4.450 4.550 -0.005 0.000 0.290 134 Y C 2.496 178.433 175.900 0.062 0.000 1.137 134 Y CA 1.505 59.667 58.100 0.103 0.000 1.163 134 Y CB -0.662 37.849 38.460 0.085 0.000 0.988 134 Y HN 0.053 nan 8.280 nan 0.000 0.518 135 G N -0.337 108.532 108.800 0.115 0.000 2.440 135 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.218 135 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.218 135 G C 1.438 176.308 174.900 -0.050 0.000 1.154 135 G CA 0.981 46.088 45.100 0.013 0.000 0.767 135 G HN 0.503 nan 8.290 nan 0.000 0.552 136 Q N -0.374 119.426 119.800 0.000 0.000 2.079 136 Q HA -0.076 4.262 4.340 -0.003 0.000 0.200 136 Q C 2.847 178.819 176.000 -0.047 0.000 0.974 136 Q CA 1.636 57.444 55.803 0.008 0.000 0.840 136 Q CB -0.273 28.523 28.738 0.096 0.000 0.898 136 Q HN 0.410 nan 8.270 nan 0.000 0.430 137 T N 0.597 115.100 114.554 -0.084 0.000 2.788 137 T HA -0.110 4.238 4.350 -0.003 0.000 0.268 137 T C 2.022 176.591 174.700 -0.217 0.000 1.044 137 T CA 1.080 63.089 62.100 -0.151 0.000 1.139 137 T CB -0.191 68.585 68.868 -0.154 0.000 0.867 137 T HN 0.044 nan 8.240 nan 0.000 0.454 138 V N 1.684 121.411 119.914 -0.311 0.000 2.252 138 V HA -0.217 3.901 4.120 -0.003 0.000 0.249 138 V C 2.696 178.708 176.094 -0.137 0.000 1.056 138 V CA 2.136 64.281 62.300 -0.258 0.000 1.022 138 V CB -0.934 30.733 31.823 -0.259 0.000 0.641 138 V HN 0.454 nan 8.190 nan 0.000 0.445 139 S N 0.565 116.204 115.700 -0.101 0.000 2.370 139 S HA -0.194 4.274 4.470 -0.003 0.000 0.226 139 S C 1.817 176.383 174.600 -0.057 0.000 1.033 139 S CA 1.617 59.781 58.200 -0.061 0.000 1.011 139 S CB -0.502 62.675 63.200 -0.039 0.000 0.852 139 S HN 0.631 nan 8.310 nan 0.000 0.457 140 N N 1.409 120.068 118.700 -0.068 0.000 2.244 140 N HA 0.100 4.838 4.740 -0.003 0.000 0.183 140 N C 1.626 177.091 175.510 -0.075 0.000 1.016 140 N CA 0.701 53.713 53.050 -0.064 0.000 0.866 140 N CB -0.413 38.031 38.487 -0.071 0.000 0.980 140 N HN 0.368 nan 8.380 nan 0.000 0.430 141 I N 1.377 121.890 120.570 -0.095 0.000 2.179 141 I HA -0.258 3.910 4.170 -0.003 0.000 0.242 141 I C 1.722 177.807 176.117 -0.053 0.000 1.088 141 I CA 0.900 62.149 61.300 -0.084 0.000 1.357 141 I CB -0.187 37.755 38.000 -0.097 0.000 1.051 141 I HN 0.079 nan 8.210 nan 0.000 0.409 142 N N 0.616 119.285 118.700 -0.052 0.000 2.104 142 N HA -0.195 4.543 4.740 -0.003 0.000 0.190 142 N C 1.727 177.223 175.510 -0.024 0.000 1.024 142 N CA 1.237 54.267 53.050 -0.034 0.000 0.853 142 N CB -0.305 38.162 38.487 -0.033 0.000 1.008 142 N HN 0.366 nan 8.380 nan 0.000 0.424 143 E N 0.495 120.680 120.200 -0.024 0.000 2.077 143 E HA -0.068 4.280 4.350 -0.003 0.000 0.193 143 E C 2.160 178.755 176.600 -0.009 0.000 0.989 143 E CA 0.495 56.887 56.400 -0.014 0.000 0.800 143 E CB -0.321 29.372 29.700 -0.012 0.000 0.746 143 E HN 0.147 nan 8.360 nan 0.000 0.452 144 V N 1.766 121.673 119.914 -0.011 0.000 2.307 144 V HA -0.226 3.892 4.120 -0.003 0.000 0.245 144 V C 2.550 178.645 176.094 0.001 0.000 1.045 144 V CA 1.301 63.600 62.300 -0.000 0.000 1.024 144 V CB -0.528 31.295 31.823 -0.000 0.000 0.651 144 V HN 0.200 nan 8.190 nan 0.000 0.449 145 L N 0.147 121.366 121.223 -0.006 0.000 2.127 145 L HA -0.175 4.163 4.340 -0.003 0.000 0.211 145 L C 2.674 179.544 176.870 -0.001 0.000 1.089 145 L CA 1.504 56.342 54.840 -0.003 0.000 0.757 145 L CB -0.785 41.269 42.059 -0.008 0.000 0.899 145 L HN 0.379 nan 8.230 nan 0.000 0.434 146 A N -0.384 122.434 122.820 -0.003 0.000 1.969 146 A HA -0.144 4.174 4.320 -0.003 0.000 0.218 146 A C 2.263 179.848 177.584 0.001 0.000 1.169 146 A CA 1.234 53.270 52.037 -0.002 0.000 0.635 146 A CB -0.174 18.824 19.000 -0.003 0.000 0.810 146 A HN 0.168 nan 8.150 nan 0.000 0.445 147 K N 0.031 120.433 120.400 0.003 0.000 2.155 147 K HA 0.109 4.427 4.320 -0.003 0.000 0.203 147 K C 1.758 178.362 176.600 0.008 0.000 1.052 147 K CA 0.787 57.078 56.287 0.006 0.000 0.948 147 K CB -0.634 31.872 32.500 0.009 0.000 0.728 147 K HN 0.553 nan 8.250 nan 0.000 0.448 148 L N 0.079 121.307 121.223 0.009 0.000 2.156 148 L HA -0.028 4.310 4.340 -0.003 0.000 0.208 148 L C 1.166 178.040 176.870 0.007 0.000 1.095 148 L CA 0.720 55.566 54.840 0.010 0.000 0.770 148 L CB -0.856 41.211 42.059 0.013 0.000 0.914 148 L HN 0.328 nan 8.230 nan 0.000 0.439 149 G N 0.000 108.803 108.800 0.004 0.000 5.446 149 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 149 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 149 G CA 0.000 45.102 45.100 0.003 0.000 0.502 149 G HN 0.000 nan 8.290 nan 0.000 0.925