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 3db5_1_B DATA FIRST_RESID 2 DATA SEQUENCE HGPVTFVPDT PIESRARLSL PKQLVLRQSI XXAEVGVWTG ETIPVRTcFG DATA SEQUENCE PLIGQQSHSX XXXXXXXXXX XHIWKIYHNG VLEFCIITTD ENECNWXXFV DATA SEQUENCE RKARNREEQN LVAYPHDGKI FFcTSQDIPP ENELLFYYSR DYAQQIG 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.329 175.328 0.002 0.000 0.993 2 H CA 0.000 56.049 56.048 0.002 0.000 1.023 2 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 3 G N 0.683 109.480 108.800 -0.005 0.000 2.938 3 G HA2 0.609 4.572 3.960 0.004 0.000 0.258 3 G HA3 0.609 4.572 3.960 0.004 0.000 0.258 3 G C -2.217 172.679 174.900 -0.006 0.000 1.356 3 G CA -0.284 44.813 45.100 -0.006 0.000 1.052 3 G HN 0.726 nan 8.290 nan 0.000 0.550 4 P HA 0.525 nan 4.420 nan 0.000 0.280 4 P C -0.965 176.315 177.300 -0.033 0.000 1.244 4 P CA -0.401 62.697 63.100 -0.004 0.000 0.784 4 P CB 1.707 33.408 31.700 0.001 0.000 0.913 5 V N 2.494 122.380 119.914 -0.046 0.000 2.628 5 V HA 0.404 4.526 4.120 0.004 0.000 0.306 5 V C 0.059 176.071 176.094 -0.136 0.000 1.045 5 V CA -0.331 61.877 62.300 -0.152 0.000 0.905 5 V CB 2.282 33.934 31.823 -0.284 0.000 0.997 5 V HN 0.616 nan 8.190 nan 0.000 0.436 6 T N 4.935 119.383 114.554 -0.176 0.000 2.758 6 T HA 0.559 4.911 4.350 0.004 0.000 0.285 6 T C -0.614 173.975 174.700 -0.186 0.000 0.981 6 T CA -0.038 62.011 62.100 -0.086 0.000 0.965 6 T CB 0.425 69.270 68.868 -0.038 0.000 0.927 6 T HN 0.275 nan 8.240 nan 0.000 0.448 7 F N 2.173 122.124 119.950 0.001 0.000 2.420 7 F HA 0.406 4.935 4.527 0.004 0.000 0.352 7 F C 0.387 176.188 175.800 0.001 0.000 1.108 7 F CA -0.756 57.244 58.000 0.001 0.000 1.162 7 F CB 0.961 39.962 39.000 0.001 0.000 1.118 7 F HN 0.180 nan 8.300 nan 0.000 0.510 8 V N 5.610 125.607 119.914 0.139 0.000 2.294 8 V HA 0.293 4.416 4.120 0.004 0.000 0.272 8 V C -1.755 174.399 176.094 0.101 0.000 1.027 8 V CA -1.495 60.858 62.300 0.089 0.000 0.823 8 V CB 0.394 32.239 31.823 0.037 0.000 1.030 8 V HN 0.582 nan 8.190 nan 0.000 0.457 9 P HA 0.339 nan 4.420 nan 0.000 0.274 9 P C -0.544 176.784 177.300 0.047 0.000 1.237 9 P CA -0.615 62.526 63.100 0.068 0.000 0.793 9 P CB 0.555 32.284 31.700 0.048 0.000 0.977 10 D N 0.176 120.600 120.400 0.039 0.000 2.478 10 D HA 0.012 4.654 4.640 0.004 0.000 0.234 10 D C 0.115 176.429 176.300 0.024 0.000 1.154 10 D CA 0.582 54.599 54.000 0.029 0.000 0.874 10 D CB -0.188 40.627 40.800 0.025 0.000 1.198 10 D HN 0.234 nan 8.370 nan 0.000 0.455 11 T N 3.675 118.242 114.554 0.021 0.000 2.822 11 T HA 0.112 4.464 4.350 0.004 0.000 0.288 11 T C -2.029 172.681 174.700 0.018 0.000 0.991 11 T CA -0.751 61.359 62.100 0.018 0.000 1.176 11 T CB 0.014 68.892 68.868 0.016 0.000 0.951 11 T HN 0.142 nan 8.240 nan 0.000 0.526 12 P HA 0.113 nan 4.420 nan 0.000 0.260 12 P C -0.114 177.198 177.300 0.019 0.000 1.185 12 P CA -0.006 63.105 63.100 0.017 0.000 0.763 12 P CB 0.108 31.817 31.700 0.015 0.000 0.776 13 I N 3.176 123.759 120.570 0.021 0.000 2.452 13 I HA 0.049 4.221 4.170 0.004 0.000 0.287 13 I C 1.271 177.407 176.117 0.031 0.000 1.079 13 I CA -0.290 61.025 61.300 0.024 0.000 1.387 13 I CB 0.308 38.322 38.000 0.023 0.000 1.404 13 I HN 0.273 nan 8.210 nan 0.000 0.522 14 E N 4.555 124.777 120.200 0.036 0.000 2.404 14 E HA 0.070 4.423 4.350 0.004 0.000 0.261 14 E C 0.178 176.815 176.600 0.061 0.000 1.074 14 E CA -0.117 56.312 56.400 0.048 0.000 0.917 14 E CB 1.063 30.792 29.700 0.049 0.000 0.965 14 E HN 0.705 nan 8.360 nan 0.000 0.433 15 S N 1.899 117.648 115.700 0.082 0.000 2.566 15 S HA -0.027 4.445 4.470 0.004 0.000 0.280 15 S C 1.147 175.806 174.600 0.099 0.000 1.343 15 S CA -0.297 57.958 58.200 0.092 0.000 1.036 15 S CB 1.162 64.436 63.200 0.124 0.000 0.866 15 S HN 0.640 nan 8.310 nan 0.000 0.526 16 R N 1.548 122.093 120.500 0.074 0.000 2.117 16 R HA -0.188 4.154 4.340 0.004 0.000 0.243 16 R C 2.329 178.698 176.300 0.114 0.000 1.143 16 R CA 1.679 57.822 56.100 0.072 0.000 0.968 16 R CB -1.119 29.203 30.300 0.037 0.000 0.863 16 R HN 0.886 nan 8.270 nan 0.000 0.444 17 A N 0.855 123.751 122.820 0.127 0.000 1.902 17 A HA -0.157 4.165 4.320 0.004 0.000 0.217 17 A C 2.197 180.030 177.584 0.416 0.000 1.181 17 A CA 1.393 53.541 52.037 0.185 0.000 0.623 17 A CB -0.355 18.646 19.000 0.002 0.000 0.818 17 A HN 0.352 nan 8.150 nan 0.000 0.443 18 R N -0.612 120.119 120.500 0.385 0.000 2.062 18 R HA 0.072 4.414 4.340 0.004 0.000 0.229 18 R C 2.079 178.481 176.300 0.171 0.000 1.128 18 R CA 1.208 57.480 56.100 0.286 0.000 0.960 18 R CB -0.518 29.884 30.300 0.170 0.000 0.855 18 R HN 0.485 nan 8.270 nan 0.000 0.432 19 L N 0.867 122.171 121.223 0.135 0.000 2.051 19 L HA -0.246 4.097 4.340 0.004 0.000 0.214 19 L C 2.441 179.372 176.870 0.101 0.000 1.076 19 L CA 1.759 56.655 54.840 0.093 0.000 0.758 19 L CB -0.639 41.466 42.059 0.077 0.000 0.890 19 L HN 0.327 nan 8.230 nan 0.000 0.433 20 S N -0.626 115.172 115.700 0.164 0.000 2.515 20 S HA -0.047 4.426 4.470 0.004 0.000 0.231 20 S C 0.805 175.494 174.600 0.149 0.000 0.987 20 S CA -0.303 58.021 58.200 0.207 0.000 0.936 20 S CB -0.501 62.884 63.200 0.309 0.000 0.766 20 S HN 0.169 nan 8.310 nan 0.000 0.528 21 L N 3.639 124.885 121.223 0.039 0.000 2.601 21 L HA 0.278 4.621 4.340 0.004 0.000 0.277 21 L C -2.391 174.249 176.870 -0.384 0.000 1.219 21 L CA -1.511 53.132 54.840 -0.329 0.000 0.915 21 L CB -0.409 41.569 42.059 -0.134 0.000 1.160 21 L HN 0.036 nan 8.230 nan 0.000 0.494 22 P HA -0.009 nan 4.420 nan 0.000 0.265 22 P C 0.323 177.497 177.300 -0.210 0.000 1.187 22 P CA 0.025 62.943 63.100 -0.304 0.000 0.766 22 P CB 0.255 31.783 31.700 -0.286 0.000 0.820 23 K N 2.155 122.496 120.400 -0.098 0.000 2.211 23 K HA -0.196 4.126 4.320 0.004 0.000 0.204 23 K C 1.448 178.016 176.600 -0.052 0.000 1.047 23 K CA 1.432 57.681 56.287 -0.063 0.000 0.935 23 K CB -1.362 31.121 32.500 -0.029 0.000 0.728 23 K HN 0.685 nan 8.250 nan 0.000 0.452 24 Q N 0.827 120.603 119.800 -0.040 0.000 2.466 24 Q HA 0.175 4.517 4.340 0.004 0.000 0.210 24 Q C 0.302 176.287 176.000 -0.025 0.000 0.961 24 Q CA 0.423 56.222 55.803 -0.006 0.000 0.953 24 Q CB -0.548 28.217 28.738 0.046 0.000 1.011 24 Q HN 0.559 nan 8.270 nan 0.000 0.516 25 L N 0.724 121.893 121.223 -0.090 0.000 2.409 25 L HA 0.618 4.960 4.340 0.004 0.000 0.262 25 L C -0.631 176.197 176.870 -0.071 0.000 0.992 25 L CA -1.434 53.343 54.840 -0.105 0.000 0.817 25 L CB 2.411 44.289 42.059 -0.303 0.000 1.350 25 L HN -0.098 nan 8.230 nan 0.000 0.411 26 V N -0.090 119.829 119.914 0.008 0.000 2.823 26 V HA 0.578 4.700 4.120 0.004 0.000 0.312 26 V C -0.518 175.609 176.094 0.054 0.000 1.072 26 V CA -0.884 61.419 62.300 0.005 0.000 0.937 26 V CB 1.996 33.812 31.823 -0.011 0.000 1.013 26 V HN 0.547 nan 8.190 nan 0.000 0.430 27 L N 4.550 125.760 121.223 -0.022 0.000 2.276 27 L HA 0.824 5.167 4.340 0.004 0.000 0.286 27 L C 0.266 177.100 176.870 -0.060 0.000 1.061 27 L CA -0.319 54.495 54.840 -0.043 0.000 0.807 27 L CB 0.976 42.904 42.059 -0.218 0.000 1.177 27 L HN 0.967 nan 8.230 nan 0.000 0.429 28 R N 1.773 122.275 120.500 0.004 0.000 2.690 28 R HA 0.289 4.631 4.340 0.004 0.000 0.269 28 R C -1.246 175.100 176.300 0.077 0.000 1.037 28 R CA -1.035 55.001 56.100 -0.107 0.000 0.877 28 R CB 1.115 31.190 30.300 -0.376 0.000 1.255 28 R HN 0.451 nan 8.270 nan 0.000 0.467 29 Q N 1.751 121.574 119.800 0.038 0.000 2.310 29 Q HA 0.031 4.374 4.340 0.004 0.000 0.315 29 Q C -0.393 175.809 176.000 0.338 0.000 1.081 29 Q CA 0.560 56.447 55.803 0.140 0.000 0.981 29 Q CB 0.573 29.350 28.738 0.065 0.000 1.184 29 Q HN 0.686 nan 8.270 nan 0.000 0.389 30 S N 3.227 119.104 115.700 0.296 0.000 2.632 30 S HA 0.427 4.899 4.470 0.004 0.000 0.271 30 S C 0.287 175.011 174.600 0.206 0.000 1.260 30 S CA -0.916 57.454 58.200 0.284 0.000 1.010 30 S CB 0.770 64.070 63.200 0.168 0.000 0.965 30 S HN 0.545 nan 8.310 nan 0.000 0.534 35 E N -0.277 119.993 120.200 0.117 0.000 2.281 35 E HA 0.590 4.943 4.350 0.004 0.000 0.257 35 E C -0.940 175.749 176.600 0.148 0.000 0.971 35 E CA -0.619 55.862 56.400 0.136 0.000 0.839 35 E CB 2.070 31.872 29.700 0.170 0.000 1.238 35 E HN 0.221 nan 8.360 nan 0.000 0.412 36 V N 1.724 121.724 119.914 0.144 0.000 2.521 36 V HA 0.371 4.493 4.120 0.004 0.000 0.286 36 V C 0.709 176.922 176.094 0.199 0.000 1.034 36 V CA 0.418 62.788 62.300 0.115 0.000 1.045 36 V CB 0.533 32.342 31.823 -0.023 0.000 0.974 36 V HN 0.699 nan 8.190 nan 0.000 0.480 37 G N 3.361 112.311 108.800 0.250 0.000 2.820 37 G HA2 0.654 4.617 3.960 0.004 0.000 0.291 37 G HA3 0.654 4.617 3.960 0.004 0.000 0.291 37 G C -1.040 174.039 174.900 0.298 0.000 1.323 37 G CA -0.672 44.587 45.100 0.266 0.000 1.055 37 G HN 0.560 nan 8.290 nan 0.000 0.520 38 V N -0.110 119.932 119.914 0.213 0.000 2.417 38 V HA 0.536 4.658 4.120 0.004 0.000 0.291 38 V C -1.099 175.046 176.094 0.085 0.000 1.024 38 V CA -0.479 61.960 62.300 0.232 0.000 0.861 38 V CB 1.121 33.121 31.823 0.295 0.000 0.985 38 V HN 0.640 nan 8.190 nan 0.000 0.436 39 W N 1.628 122.934 121.300 0.009 0.000 2.781 39 W HA 0.634 5.295 4.660 0.002 0.000 0.345 39 W C 0.462 176.968 176.519 -0.022 0.000 1.085 39 W CA -0.830 56.515 57.345 0.001 0.000 1.198 39 W CB 1.449 30.907 29.460 -0.004 0.000 1.423 39 W HN 0.616 nan 8.180 nan 0.000 0.532 40 T N -1.470 113.212 114.554 0.213 0.000 2.907 40 T HA 0.459 4.811 4.350 0.004 0.000 0.298 40 T C 0.788 175.567 174.700 0.132 0.000 1.017 40 T CA 0.011 62.190 62.100 0.132 0.000 1.118 40 T CB 1.440 70.376 68.868 0.112 0.000 0.948 40 T HN 0.685 nan 8.240 nan 0.000 0.531 41 G N 1.451 110.297 108.800 0.077 0.000 3.044 41 G HA2 0.326 4.289 3.960 0.004 0.000 0.223 41 G HA3 0.326 4.289 3.960 0.004 0.000 0.223 41 G C 0.265 175.193 174.900 0.047 0.000 1.123 41 G CA -0.312 44.819 45.100 0.052 0.000 0.765 41 G HN 0.964 nan 8.290 nan 0.000 0.546 42 E N -0.653 119.581 120.200 0.057 0.000 2.459 42 E HA 0.385 4.738 4.350 0.004 0.000 0.275 42 E C -1.283 175.359 176.600 0.070 0.000 0.987 42 E CA -0.759 55.674 56.400 0.055 0.000 0.828 42 E CB 0.298 30.025 29.700 0.045 0.000 1.428 42 E HN -0.140 nan 8.360 nan 0.000 0.457 43 T N 1.299 115.890 114.554 0.062 0.000 2.902 43 T HA 0.229 4.581 4.350 0.004 0.000 0.301 43 T C 0.133 174.882 174.700 0.081 0.000 1.012 43 T CA 0.246 62.386 62.100 0.067 0.000 1.151 43 T CB -0.222 68.677 68.868 0.051 0.000 0.946 43 T HN 0.233 nan 8.240 nan 0.000 0.542 44 I N 6.148 126.779 120.570 0.103 0.000 2.355 44 I HA 0.305 4.477 4.170 0.004 0.000 0.288 44 I C -2.164 174.011 176.117 0.095 0.000 0.999 44 I CA -2.665 58.712 61.300 0.128 0.000 1.163 44 I CB 1.731 39.870 38.000 0.232 0.000 1.316 44 I HN 0.364 nan 8.210 nan 0.000 0.454 45 P HA -0.036 nan 4.420 nan 0.000 0.271 45 P C 0.963 178.292 177.300 0.048 0.000 1.244 45 P CA -0.171 62.954 63.100 0.042 0.000 0.793 45 P CB 0.873 32.584 31.700 0.017 0.000 0.984 46 V N 1.519 121.457 119.914 0.040 0.000 2.332 46 V HA -0.186 3.937 4.120 0.004 0.000 0.248 46 V C 1.295 177.411 176.094 0.037 0.000 1.055 46 V CA 1.855 64.182 62.300 0.046 0.000 1.038 46 V CB -0.562 31.284 31.823 0.039 0.000 0.651 46 V HN 0.380 nan 8.190 nan 0.000 0.450 47 R N 0.840 121.344 120.500 0.006 0.000 3.534 47 R HA 0.208 4.550 4.340 0.004 0.000 0.312 47 R C 0.020 176.291 176.300 -0.049 0.000 1.419 47 R CA 0.366 56.458 56.100 -0.013 0.000 1.262 47 R CB 0.109 30.389 30.300 -0.033 0.000 1.437 47 R HN 0.677 nan 8.270 nan 0.000 0.627 48 T N -2.352 112.173 114.554 -0.047 0.000 2.795 48 T HA 0.397 4.749 4.350 0.004 0.000 0.282 48 T C 0.062 174.634 174.700 -0.214 0.000 0.980 48 T CA -0.658 61.345 62.100 -0.160 0.000 1.012 48 T CB 1.034 69.775 68.868 -0.211 0.000 0.936 48 T HN 0.115 nan 8.240 nan 0.000 0.457 49 c N 4.325 122.765 118.600 -0.266 0.000 2.382 49 c HA 0.717 5.289 4.570 0.004 0.000 0.327 49 c C -0.389 173.582 174.090 -0.198 0.000 1.250 49 c CA -0.858 55.394 56.329 -0.129 0.000 1.707 49 c CB -0.433 42.008 42.510 -0.115 0.000 2.272 49 c HN 0.911 nan 8.230 nan 0.000 0.506 50 F N 1.631 121.766 119.950 0.308 0.000 2.480 50 F HA 0.802 5.331 4.527 0.003 0.000 0.329 50 F C 0.839 176.775 175.800 0.227 0.000 1.091 50 F CA 0.600 58.807 58.000 0.344 0.000 0.972 50 F CB 1.897 41.196 39.000 0.499 0.000 1.150 50 F HN 0.951 nan 8.300 nan 0.000 0.467 51 G N 2.217 111.199 108.800 0.303 0.000 2.334 51 G HA2 0.170 4.132 3.960 0.004 0.000 0.315 51 G HA3 0.170 4.132 3.960 0.004 0.000 0.315 51 G C -3.245 171.627 174.900 -0.047 0.000 1.284 51 G CA -1.304 43.703 45.100 -0.154 0.000 0.985 51 G HN 0.443 nan 8.290 nan 0.000 0.504 52 P HA 0.454 nan 4.420 nan 0.000 0.272 52 P C 0.096 176.972 177.300 -0.707 0.000 1.223 52 P CA -0.488 62.020 63.100 -0.987 0.000 0.784 52 P CB 0.910 32.192 31.700 -0.696 0.000 0.923 53 L N 2.704 123.404 121.223 -0.873 0.000 2.525 53 L HA 0.098 4.440 4.340 0.004 0.000 0.278 53 L C -0.204 176.352 176.870 -0.522 0.000 1.218 53 L CA 0.648 55.002 54.840 -0.812 0.000 0.878 53 L CB -0.462 40.981 42.059 -1.026 0.000 1.127 53 L HN 0.221 nan 8.230 nan 0.000 0.492 54 I N 5.345 125.660 120.570 -0.424 0.000 2.389 54 I HA 0.660 4.833 4.170 0.004 0.000 0.288 54 I C 0.481 176.463 176.117 -0.225 0.000 0.999 54 I CA -0.159 60.983 61.300 -0.263 0.000 1.129 54 I CB 1.417 39.301 38.000 -0.193 0.000 1.288 54 I HN 0.795 nan 8.210 nan 0.000 0.444 55 G N 4.145 112.854 108.800 -0.152 0.000 2.815 55 G HA2 0.387 4.349 3.960 0.004 0.000 0.305 55 G HA3 0.387 4.349 3.960 0.004 0.000 0.305 55 G C -1.562 173.304 174.900 -0.058 0.000 1.277 55 G CA -0.415 44.625 45.100 -0.100 0.000 0.795 55 G HN 0.399 nan 8.290 nan 0.000 0.528 56 Q N 0.792 120.577 119.800 -0.024 0.000 2.337 56 Q HA 0.433 4.775 4.340 0.004 0.000 0.255 56 Q C -0.198 175.809 176.000 0.011 0.000 0.997 56 Q CA 0.101 55.896 55.803 -0.013 0.000 0.925 56 Q CB 0.459 29.194 28.738 -0.005 0.000 1.212 56 Q HN 0.426 nan 8.270 nan 0.000 0.436 57 Q N 2.258 122.044 119.800 -0.023 0.000 2.235 57 Q HA 0.521 4.864 4.340 0.004 0.000 0.250 57 Q C -0.944 175.067 176.000 0.019 0.000 0.909 57 Q CA -0.551 55.236 55.803 -0.027 0.000 0.910 57 Q CB 1.678 30.249 28.738 -0.278 0.000 1.223 57 Q HN 0.684 nan 8.270 nan 0.000 0.432 58 S N 1.058 116.802 115.700 0.073 0.000 2.668 58 S HA 0.217 4.690 4.470 0.004 0.000 0.277 58 S C 0.017 174.693 174.600 0.128 0.000 1.170 58 S CA -0.623 57.645 58.200 0.114 0.000 0.994 58 S CB 0.636 63.884 63.200 0.080 0.000 1.051 58 S HN 0.737 nan 8.310 nan 0.000 0.484 59 H N 2.410 121.517 119.070 0.062 0.000 2.428 59 H HA 0.057 4.615 4.556 0.004 0.000 0.296 59 H C 1.370 176.730 175.328 0.053 0.000 1.062 59 H CA 1.116 57.215 56.048 0.086 0.000 1.350 59 H CB 0.244 30.037 29.762 0.051 0.000 1.403 59 H HN 0.722 nan 8.280 nan 0.000 0.533 74 I N 0.869 121.404 120.570 -0.058 0.000 2.534 74 I HA 0.450 4.622 4.170 0.004 0.000 0.288 74 I C -1.714 174.260 176.117 -0.239 0.000 1.077 74 I CA -0.415 60.865 61.300 -0.034 0.000 1.051 74 I CB 1.014 39.000 38.000 -0.023 0.000 1.234 74 I HN 0.234 nan 8.210 nan 0.000 0.425 75 W N 6.632 127.976 121.300 0.075 0.000 2.736 75 W HA 0.653 5.315 4.660 0.003 0.000 0.335 75 W C -0.719 175.805 176.519 0.009 0.000 1.059 75 W CA -0.660 56.738 57.345 0.088 0.000 1.226 75 W CB 1.763 31.223 29.460 0.000 0.000 1.416 75 W HN 0.140 nan 8.180 nan 0.000 0.505 76 K N 3.292 123.851 120.400 0.264 0.000 2.323 76 K HA 0.497 4.819 4.320 0.004 0.000 0.259 76 K C -0.906 175.612 176.600 -0.136 0.000 0.947 76 K CA -0.802 55.444 56.287 -0.067 0.000 0.819 76 K CB 1.694 34.123 32.500 -0.119 0.000 1.109 76 K HN 0.196 nan 8.250 nan 0.000 0.429 77 I N 4.271 124.528 120.570 -0.522 0.000 2.330 77 I HA 0.254 4.427 4.170 0.004 0.000 0.289 77 I C -0.491 175.272 176.117 -0.590 0.000 1.001 77 I CA -0.671 60.306 61.300 -0.538 0.000 1.193 77 I CB 0.241 37.579 38.000 -1.104 0.000 1.345 77 I HN 0.524 nan 8.210 nan 0.000 0.461 78 Y N 4.738 124.986 120.300 -0.085 0.000 2.457 78 Y HA 0.466 5.018 4.550 0.004 0.000 0.333 78 Y C 0.495 176.434 175.900 0.064 0.000 1.119 78 Y CA -0.391 57.694 58.100 -0.024 0.000 1.143 78 Y CB 1.363 39.818 38.460 -0.009 0.000 1.230 78 Y HN 0.443 nan 8.280 nan 0.000 0.469 79 H N 3.161 122.306 119.070 0.125 0.000 2.934 79 H HA 0.197 4.755 4.556 0.004 0.000 0.340 79 H C -0.819 174.561 175.328 0.088 0.000 1.008 79 H CA -0.713 55.386 56.048 0.085 0.000 1.317 79 H CB 0.934 30.727 29.762 0.052 0.000 1.670 79 H HN 0.862 nan 8.280 nan 0.000 0.516 80 N N 3.371 121.869 118.700 -0.337 0.000 2.716 80 N HA -0.198 4.544 4.740 0.004 0.000 0.250 80 N C 1.101 176.577 175.510 -0.056 0.000 1.033 80 N CA 1.577 54.493 53.050 -0.223 0.000 0.727 80 N CB -1.546 36.773 38.487 -0.281 0.000 0.950 80 N HN 1.048 nan 8.380 nan 0.000 0.541 81 G N -3.096 105.703 108.800 -0.002 0.000 2.184 81 G HA2 -0.313 3.649 3.960 0.004 0.000 0.264 81 G HA3 -0.313 3.649 3.960 0.004 0.000 0.264 81 G C -0.028 174.967 174.900 0.159 0.000 0.975 81 G CA 0.417 45.526 45.100 0.016 0.000 0.642 81 G HN 0.544 nan 8.290 nan 0.000 0.536 82 V N 1.271 121.311 119.914 0.209 0.000 2.459 82 V HA 0.634 4.756 4.120 0.004 0.000 0.295 82 V C 0.507 176.707 176.094 0.176 0.000 1.029 82 V CA -0.914 61.499 62.300 0.189 0.000 0.874 82 V CB 1.718 33.611 31.823 0.117 0.000 0.985 82 V HN 0.426 nan 8.190 nan 0.000 0.438 83 L N 4.852 126.110 121.223 0.059 0.000 2.477 83 L HA 0.227 4.570 4.340 0.004 0.000 0.272 83 L C 1.281 178.044 176.870 -0.179 0.000 1.157 83 L CA 0.940 55.593 54.840 -0.313 0.000 0.889 83 L CB 0.255 42.130 42.059 -0.306 0.000 1.158 83 L HN 0.739 nan 8.230 nan 0.000 0.473 84 E N 5.180 125.221 120.200 -0.265 0.000 2.057 84 E HA 0.073 4.425 4.350 0.004 0.000 0.190 84 E C -0.477 176.073 176.600 -0.082 0.000 0.969 84 E CA 1.001 57.343 56.400 -0.095 0.000 0.812 84 E CB 0.152 29.814 29.700 -0.064 0.000 0.777 84 E HN 0.618 nan 8.360 nan 0.000 0.455 85 F N -1.818 117.937 119.950 -0.325 0.000 2.773 85 F HA 0.512 5.041 4.527 0.004 0.000 0.314 85 F C -1.083 174.574 175.800 -0.238 0.000 1.160 85 F CA -1.641 56.137 58.000 -0.369 0.000 0.920 85 F CB 0.824 39.418 39.000 -0.677 0.000 1.323 85 F HN -0.256 nan 8.300 nan 0.000 0.457 86 C N 1.282 120.602 119.300 0.033 0.000 2.486 86 C HA 0.828 5.290 4.460 0.004 0.000 0.348 86 C C -0.219 174.890 174.990 0.199 0.000 1.203 86 C CA -0.772 58.268 59.018 0.037 0.000 1.911 86 C CB 1.454 29.210 27.740 0.026 0.000 2.340 86 C HN 0.650 nan 8.230 nan 0.000 0.511 87 I N 3.185 123.870 120.570 0.192 0.000 2.447 87 I HA 0.356 4.529 4.170 0.004 0.000 0.287 87 I C -0.815 175.426 176.117 0.207 0.000 1.023 87 I CA -0.263 61.155 61.300 0.196 0.000 1.083 87 I CB 1.065 39.165 38.000 0.167 0.000 1.245 87 I HN 0.354 nan 8.210 nan 0.000 0.434 88 I N 5.079 125.730 120.570 0.135 0.000 2.353 88 I HA 0.252 4.425 4.170 0.004 0.000 0.293 88 I C 0.848 177.026 176.117 0.101 0.000 0.992 88 I CA -0.508 60.866 61.300 0.124 0.000 1.268 88 I CB 1.026 39.068 38.000 0.070 0.000 1.387 88 I HN 0.581 nan 8.210 nan 0.000 0.478 89 T N -0.201 114.437 114.554 0.139 0.000 3.438 89 T HA 0.196 4.548 4.350 0.004 0.000 0.244 89 T C 0.598 175.261 174.700 -0.061 0.000 1.269 89 T CA -0.387 61.747 62.100 0.056 0.000 1.371 89 T CB 0.180 69.139 68.868 0.151 0.000 1.002 89 T HN 0.693 nan 8.240 nan 0.000 0.637 90 T N -0.118 114.382 114.554 -0.090 0.000 2.959 90 T HA 0.181 4.533 4.350 0.004 0.000 0.254 90 T C -0.135 174.493 174.700 -0.120 0.000 1.003 90 T CA -0.054 61.950 62.100 -0.161 0.000 0.950 90 T CB 0.130 68.934 68.868 -0.107 0.000 1.090 90 T HN 0.448 nan 8.240 nan 0.000 0.503 91 D N 1.536 121.881 120.400 -0.091 0.000 2.454 91 D HA 0.239 4.881 4.640 0.004 0.000 0.225 91 D C 1.003 177.257 176.300 -0.077 0.000 1.081 91 D CA -0.263 53.701 54.000 -0.060 0.000 0.864 91 D CB 1.231 42.010 40.800 -0.035 0.000 1.040 91 D HN 0.307 nan 8.370 nan 0.000 0.517 92 E N 2.149 122.311 120.200 -0.064 0.000 2.233 92 E HA -0.232 4.121 4.350 0.004 0.000 0.199 92 E C 0.697 177.290 176.600 -0.012 0.000 1.004 92 E CA 1.021 57.393 56.400 -0.045 0.000 0.819 92 E CB 0.074 29.821 29.700 0.079 0.000 0.738 92 E HN 0.521 nan 8.360 nan 0.000 0.478 93 N N -0.008 118.688 118.700 -0.007 0.000 2.412 93 N HA -0.045 4.698 4.740 0.004 0.000 0.184 93 N C 0.886 176.385 175.510 -0.018 0.000 1.101 93 N CA 0.269 53.319 53.050 -0.001 0.000 0.881 93 N CB 0.463 38.954 38.487 0.008 0.000 0.969 93 N HN 0.044 nan 8.380 nan 0.000 0.459 94 E N -0.645 119.532 120.200 -0.038 0.000 2.526 94 E HA 0.183 4.535 4.350 0.004 0.000 0.208 94 E C -0.324 176.232 176.600 -0.073 0.000 0.997 94 E CA 0.074 56.445 56.400 -0.047 0.000 0.961 94 E CB 0.519 30.194 29.700 -0.042 0.000 1.030 94 E HN 0.217 nan 8.360 nan 0.000 0.483 95 C N 0.952 120.196 119.300 -0.093 0.000 2.719 95 C HA 0.394 4.857 4.460 0.004 0.000 0.327 95 C C 0.631 175.542 174.990 -0.132 0.000 1.238 95 C CA -1.122 57.809 59.018 -0.145 0.000 1.727 95 C CB 1.114 28.728 27.740 -0.209 0.000 2.256 95 C HN 0.459 nan 8.230 nan 0.000 0.489 96 N N 0.650 119.238 118.700 -0.187 0.000 2.448 96 N HA 0.381 5.124 4.740 0.004 0.000 0.274 96 N C 0.265 175.680 175.510 -0.159 0.000 1.239 96 N CA -0.681 52.296 53.050 -0.122 0.000 0.982 96 N CB 0.534 38.930 38.487 -0.151 0.000 1.199 96 N HN 0.883 nan 8.380 nan 0.000 0.576 101 V N 4.454 124.625 119.914 0.428 0.000 2.479 101 V HA 0.452 4.574 4.120 0.004 0.000 0.281 101 V C 0.333 176.661 176.094 0.390 0.000 1.031 101 V CA -0.277 62.237 62.300 0.356 0.000 1.038 101 V CB 0.451 32.452 31.823 0.296 0.000 0.981 101 V HN 0.079 nan 8.190 nan 0.000 0.478 102 R N 4.954 125.600 120.500 0.243 0.000 2.549 102 R HA 0.443 4.785 4.340 0.004 0.000 0.267 102 R C -0.224 176.019 176.300 -0.096 0.000 1.045 102 R CA -0.740 55.447 56.100 0.146 0.000 1.115 102 R CB 0.692 31.040 30.300 0.080 0.000 1.121 102 R HN 0.761 nan 8.270 nan 0.000 0.543 103 K N 0.961 121.166 120.400 -0.325 0.000 2.234 103 K HA 0.312 4.634 4.320 0.004 0.000 0.282 103 K C -0.415 175.931 176.600 -0.423 0.000 1.039 103 K CA -0.238 55.592 56.287 -0.762 0.000 0.928 103 K CB 1.199 33.250 32.500 -0.749 0.000 1.039 103 K HN 0.697 nan 8.250 nan 0.000 0.470 104 A N 3.013 125.585 122.820 -0.413 0.000 2.520 104 A HA 0.149 4.472 4.320 0.004 0.000 0.235 104 A C 1.020 178.455 177.584 -0.247 0.000 1.065 104 A CA 0.544 52.423 52.037 -0.263 0.000 0.764 104 A CB 0.344 19.209 19.000 -0.226 0.000 1.002 104 A HN 0.988 nan 8.150 nan 0.000 0.502 105 R N 0.671 121.056 120.500 -0.192 0.000 2.334 105 R HA 0.488 4.830 4.340 0.004 0.000 0.216 105 R C 0.556 176.744 176.300 -0.185 0.000 0.905 105 R CA 1.738 57.734 56.100 -0.174 0.000 1.064 105 R CB -1.649 28.579 30.300 -0.119 0.000 1.046 105 R HN 2.341 nan 8.270 nan 0.000 0.508 106 N N -1.534 117.047 118.700 -0.199 0.000 3.951 106 N HA 0.397 5.139 4.740 0.004 0.000 0.222 106 N C -0.136 175.282 175.510 -0.153 0.000 1.352 106 N CA 0.012 52.956 53.050 -0.177 0.000 0.852 106 N CB 0.328 38.742 38.487 -0.122 0.000 1.444 106 N HN 0.143 nan 8.380 nan 0.000 0.473 107 R N -0.914 119.511 120.500 -0.124 0.000 2.394 107 R HA 0.218 4.560 4.340 0.004 0.000 0.220 107 R C 1.102 177.359 176.300 -0.072 0.000 0.887 107 R CA 0.384 56.415 56.100 -0.115 0.000 1.034 107 R CB 0.436 30.674 30.300 -0.104 0.000 1.179 107 R HN 0.778 nan 8.270 nan 0.000 0.561 108 E N 0.596 120.754 120.200 -0.069 0.000 2.076 108 E HA -0.134 4.219 4.350 0.004 0.000 0.190 108 E C 1.275 177.845 176.600 -0.052 0.000 0.979 108 E CA 0.899 57.269 56.400 -0.050 0.000 0.807 108 E CB 0.235 29.909 29.700 -0.043 0.000 0.761 108 E HN 0.301 nan 8.360 nan 0.000 0.454 109 E N 0.995 121.152 120.200 -0.071 0.000 2.106 109 E HA -0.134 4.219 4.350 0.004 0.000 0.192 109 E C 0.903 177.452 176.600 -0.085 0.000 0.984 109 E CA 0.190 56.541 56.400 -0.082 0.000 0.806 109 E CB 0.043 29.679 29.700 -0.105 0.000 0.750 109 E HN 0.182 nan 8.360 nan 0.000 0.458 110 Q N 1.512 121.260 119.800 -0.087 0.000 2.269 110 Q HA -0.087 4.255 4.340 0.004 0.000 0.300 110 Q C 0.023 176.003 176.000 -0.033 0.000 1.070 110 Q CA 0.389 56.148 55.803 -0.074 0.000 0.957 110 Q CB 0.335 29.033 28.738 -0.066 0.000 1.131 110 Q HN 0.167 nan 8.270 nan 0.000 0.377 111 N N 3.892 122.581 118.700 -0.019 0.000 2.143 111 N HA 0.193 4.936 4.740 0.004 0.000 0.222 111 N C -0.869 174.685 175.510 0.073 0.000 1.264 111 N CA -0.066 52.999 53.050 0.025 0.000 0.897 111 N CB 0.529 39.028 38.487 0.019 0.000 1.092 111 N HN 0.335 nan 8.380 nan 0.000 0.516 112 L N 0.399 121.659 121.223 0.061 0.000 2.381 112 L HA 0.677 5.019 4.340 0.004 0.000 0.268 112 L C -0.900 176.012 176.870 0.070 0.000 0.997 112 L CA -1.309 53.593 54.840 0.103 0.000 0.818 112 L CB 2.738 44.838 42.059 0.069 0.000 1.310 112 L HN -0.251 nan 8.230 nan 0.000 0.416 113 V N 1.532 121.501 119.914 0.091 0.000 2.459 113 V HA 0.620 4.742 4.120 0.004 0.000 0.295 113 V C 0.152 176.202 176.094 -0.074 0.000 1.029 113 V CA -0.626 61.644 62.300 -0.050 0.000 0.874 113 V CB 1.757 33.456 31.823 -0.206 0.000 0.985 113 V HN 0.833 nan 8.190 nan 0.000 0.438 114 A N 4.964 127.753 122.820 -0.051 0.000 2.269 114 A HA 0.717 5.040 4.320 0.004 0.000 0.302 114 A C -1.082 176.494 177.584 -0.014 0.000 1.266 114 A CA -0.161 51.949 52.037 0.122 0.000 0.894 114 A CB -0.085 19.066 19.000 0.251 0.000 1.147 114 A HN 0.757 nan 8.150 nan 0.000 0.537 115 Y N 3.867 124.275 120.300 0.180 0.000 2.341 115 Y HA 0.414 4.966 4.550 0.003 0.000 0.338 115 Y C -2.005 173.975 175.900 0.134 0.000 0.965 115 Y CA -2.333 55.864 58.100 0.162 0.000 1.108 115 Y CB 2.166 40.723 38.460 0.162 0.000 1.180 115 Y HN 0.530 nan 8.280 nan 0.000 0.458 116 P HA 0.084 nan 4.420 nan 0.000 0.271 116 P C -1.046 176.483 177.300 0.383 0.000 1.216 116 P CA 0.310 63.563 63.100 0.255 0.000 0.776 116 P CB 1.066 32.943 31.700 0.295 0.000 0.881 117 H N 1.223 120.434 119.070 0.235 0.000 3.163 117 H HA 0.202 4.760 4.556 0.004 0.000 0.322 117 H C -0.479 174.987 175.328 0.230 0.000 1.047 117 H CA -0.068 56.114 56.048 0.223 0.000 1.418 117 H CB 0.451 30.347 29.762 0.223 0.000 2.016 117 H HN 0.465 nan 8.280 nan 0.000 0.454 118 D N 3.901 124.130 120.400 -0.284 0.000 2.870 118 D HA -0.134 4.508 4.640 0.004 0.000 0.228 118 D C 0.997 177.287 176.300 -0.018 0.000 1.147 118 D CA 2.624 56.496 54.000 -0.214 0.000 0.757 118 D CB -1.292 39.306 40.800 -0.338 0.000 1.091 118 D HN 1.516 nan 8.370 nan 0.000 0.429 119 G N -0.520 108.300 108.800 0.034 0.000 2.176 119 G HA2 -0.328 3.634 3.960 0.004 0.000 0.252 119 G HA3 -0.328 3.634 3.960 0.004 0.000 0.252 119 G C 0.278 175.182 174.900 0.006 0.000 1.024 119 G CA 0.826 45.947 45.100 0.034 0.000 0.755 119 G HN 0.682 nan 8.290 nan 0.000 0.507 120 K N -1.045 119.353 120.400 -0.004 0.000 2.495 120 K HA 0.763 5.086 4.320 0.004 0.000 0.268 120 K C -0.468 176.003 176.600 -0.215 0.000 1.008 120 K CA -1.156 55.037 56.287 -0.156 0.000 0.882 120 K CB 1.660 34.029 32.500 -0.218 0.000 1.443 120 K HN 0.008 nan 8.250 nan 0.000 0.447 121 I N 2.115 122.371 120.570 -0.522 0.000 2.433 121 I HA 0.412 4.584 4.170 0.004 0.000 0.292 121 I C -0.892 174.739 176.117 -0.809 0.000 1.001 121 I CA -0.417 60.545 61.300 -0.564 0.000 1.119 121 I CB 0.814 38.293 38.000 -0.869 0.000 1.289 121 I HN 0.473 nan 8.210 nan 0.000 0.438 122 F N 5.029 124.843 119.950 -0.228 0.000 2.561 122 F HA 0.533 5.062 4.527 0.004 0.000 0.321 122 F C -0.215 175.631 175.800 0.077 0.000 1.065 122 F CA -0.615 57.294 58.000 -0.152 0.000 0.934 122 F CB 1.889 40.887 39.000 -0.003 0.000 1.215 122 F HN 0.163 nan 8.300 nan 0.000 0.471 123 F N 1.939 122.001 119.950 0.187 0.000 2.402 123 F HA 0.495 5.025 4.527 0.004 0.000 0.355 123 F C -0.529 175.476 175.800 0.343 0.000 1.123 123 F CA -0.734 57.378 58.000 0.186 0.000 1.021 123 F CB 1.270 40.343 39.000 0.121 0.000 1.160 123 F HN 0.283 nan 8.300 nan 0.000 0.451 124 c N 1.485 120.387 118.600 0.504 0.000 2.455 124 c HA 0.451 5.023 4.570 0.004 0.000 0.320 124 c C 0.353 174.632 174.090 0.316 0.000 1.226 124 c CA -0.965 55.585 56.329 0.368 0.000 1.569 124 c CB 1.354 44.050 42.510 0.309 0.000 2.200 124 c HN 0.848 nan 8.230 nan 0.000 0.491 125 T N -0.110 114.595 114.554 0.251 0.000 2.901 125 T HA 0.241 4.593 4.350 0.004 0.000 0.301 125 T C 0.792 175.587 174.700 0.159 0.000 1.012 125 T CA -0.187 62.040 62.100 0.213 0.000 1.135 125 T CB 0.773 69.759 68.868 0.198 0.000 0.936 125 T HN 0.826 nan 8.240 nan 0.000 0.539 126 S N 1.605 117.388 115.700 0.138 0.000 2.597 126 S HA 0.228 4.700 4.470 0.004 0.000 0.224 126 S C 0.311 174.959 174.600 0.081 0.000 0.955 126 S CA -0.727 57.542 58.200 0.115 0.000 0.933 126 S CB -0.695 62.567 63.200 0.104 0.000 0.788 126 S HN 1.014 nan 8.310 nan 0.000 0.488 127 Q N -0.815 119.031 119.800 0.077 0.000 2.791 127 Q HA 0.292 4.634 4.340 0.004 0.000 0.280 127 Q C -2.408 173.631 176.000 0.064 0.000 0.928 127 Q CA -1.031 54.807 55.803 0.059 0.000 0.819 127 Q CB -0.114 28.652 28.738 0.047 0.000 1.552 127 Q HN -0.029 nan 8.270 nan 0.000 0.410 128 D N 1.949 122.380 120.400 0.052 0.000 2.487 128 D HA 0.227 4.869 4.640 0.004 0.000 0.243 128 D C -0.277 176.059 176.300 0.059 0.000 1.154 128 D CA 0.666 54.699 54.000 0.055 0.000 0.876 128 D CB 0.464 41.289 40.800 0.042 0.000 1.161 128 D HN 0.370 nan 8.370 nan 0.000 0.478 129 I N 4.625 125.240 120.570 0.074 0.000 2.354 129 I HA 0.221 4.393 4.170 0.004 0.000 0.286 129 I C -2.075 174.085 176.117 0.071 0.000 1.007 129 I CA -2.089 59.254 61.300 0.072 0.000 1.167 129 I CB 1.694 39.747 38.000 0.089 0.000 1.320 129 I HN 0.037 nan 8.210 nan 0.000 0.458 130 P HA 0.250 nan 4.420 nan 0.000 0.273 130 P C -2.615 174.732 177.300 0.079 0.000 1.250 130 P CA -1.600 61.538 63.100 0.063 0.000 0.793 130 P CB -0.398 31.334 31.700 0.054 0.000 1.011 131 P HA -0.035 nan 4.420 nan 0.000 0.267 131 P C -0.191 177.186 177.300 0.128 0.000 1.201 131 P CA 0.811 63.965 63.100 0.091 0.000 0.775 131 P CB -0.284 31.455 31.700 0.065 0.000 0.854 132 E N -1.442 118.866 120.200 0.181 0.000 2.513 132 E HA -0.234 4.118 4.350 0.004 0.000 0.257 132 E C -0.479 176.382 176.600 0.436 0.000 1.098 132 E CA 0.542 57.112 56.400 0.284 0.000 0.752 132 E CB -1.855 27.933 29.700 0.148 0.000 1.324 132 E HN 0.444 nan 8.360 nan 0.000 0.403 133 N N 0.611 119.503 118.700 0.319 0.000 2.314 133 N HA 0.225 4.967 4.740 0.004 0.000 0.304 133 N C -0.802 174.578 175.510 -0.216 0.000 1.073 133 N CA -0.628 52.481 53.050 0.098 0.000 0.822 133 N CB 1.353 39.858 38.487 0.029 0.000 1.280 133 N HN 0.171 nan 8.380 nan 0.000 0.489 134 E N 1.481 121.177 120.200 -0.840 0.000 2.373 134 E HA 0.160 4.512 4.350 0.004 0.000 0.267 134 E C -0.577 175.740 176.600 -0.473 0.000 1.032 134 E CA -0.317 55.384 56.400 -1.166 0.000 0.889 134 E CB 0.615 29.439 29.700 -1.459 0.000 0.984 134 E HN 0.401 nan 8.360 nan 0.000 0.425 135 L N 5.795 126.825 121.223 -0.321 0.000 2.290 135 L HA 0.321 4.664 4.340 0.004 0.000 0.284 135 L C -0.371 176.430 176.870 -0.114 0.000 1.078 135 L CA -0.255 54.513 54.840 -0.121 0.000 0.815 135 L CB 0.340 42.392 42.059 -0.011 0.000 1.162 135 L HN 0.421 nan 8.230 nan 0.000 0.435 136 L N 4.875 126.040 121.223 -0.098 0.000 2.439 136 L HA 0.449 4.791 4.340 0.004 0.000 0.270 136 L C -0.526 176.278 176.870 -0.111 0.000 0.972 136 L CA -0.571 54.194 54.840 -0.124 0.000 0.836 136 L CB 1.850 43.806 42.059 -0.172 0.000 1.255 136 L HN 0.421 nan 8.230 nan 0.000 0.404 137 F N 2.240 122.036 119.950 -0.257 0.000 2.440 137 F HA 0.770 5.299 4.527 0.003 0.000 0.328 137 F C -1.116 174.574 175.800 -0.183 0.000 1.070 137 F CA -0.720 57.083 58.000 -0.327 0.000 1.011 137 F CB 1.098 39.672 39.000 -0.710 0.000 1.226 137 F HN 0.331 nan 8.300 nan 0.000 0.491 138 Y N 1.376 121.528 120.300 -0.247 0.000 2.615 138 Y HA 0.468 5.020 4.550 0.004 0.000 0.341 138 Y C -1.289 174.581 175.900 -0.050 0.000 1.089 138 Y CA -2.048 55.840 58.100 -0.354 0.000 1.049 138 Y CB 1.390 39.679 38.460 -0.285 0.000 1.296 138 Y HN 0.653 nan 8.280 nan 0.000 0.470 139 Y N 1.759 121.842 120.300 -0.361 0.000 2.597 139 Y HA 0.187 4.739 4.550 0.004 0.000 0.336 139 Y C 1.114 177.004 175.900 -0.018 0.000 1.216 139 Y CA 0.278 58.317 58.100 -0.101 0.000 1.463 139 Y CB 0.324 38.722 38.460 -0.104 0.000 1.303 139 Y HN 0.560 nan 8.280 nan 0.000 0.576 140 S N 1.452 117.194 115.700 0.070 0.000 2.559 140 S HA -0.053 4.419 4.470 0.004 0.000 0.282 140 S C 1.469 176.174 174.600 0.175 0.000 1.336 140 S CA -0.310 57.882 58.200 -0.014 0.000 1.037 140 S CB 1.289 64.400 63.200 -0.149 0.000 0.853 140 S HN 0.709 nan 8.310 nan 0.000 0.523 141 R N 1.661 122.254 120.500 0.155 0.000 2.083 141 R HA -0.121 4.221 4.340 0.004 0.000 0.237 141 R C 2.085 178.458 176.300 0.122 0.000 1.137 141 R CA 2.343 58.530 56.100 0.145 0.000 0.951 141 R CB -1.968 28.406 30.300 0.122 0.000 0.851 141 R HN 1.000 nan 8.270 nan 0.000 0.434 142 D N -1.416 119.072 120.400 0.146 0.000 2.117 142 D HA -0.222 4.420 4.640 0.004 0.000 0.197 142 D C 1.936 178.294 176.300 0.096 0.000 0.987 142 D CA 1.604 55.673 54.000 0.114 0.000 0.829 142 D CB -0.819 40.071 40.800 0.150 0.000 0.961 142 D HN 0.555 nan 8.370 nan 0.000 0.460 143 Y N 1.796 122.127 120.300 0.050 0.000 2.220 143 Y HA 0.087 4.640 4.550 0.004 0.000 0.291 143 Y C 2.741 178.580 175.900 -0.102 0.000 1.129 143 Y CA 1.614 59.724 58.100 0.016 0.000 1.161 143 Y CB -0.415 38.118 38.460 0.121 0.000 0.997 143 Y HN 0.057 nan 8.280 nan 0.000 0.522 144 A N 0.756 123.557 122.820 -0.032 0.000 1.940 144 A HA -0.283 4.039 4.320 0.004 0.000 0.219 144 A C 2.179 179.654 177.584 -0.182 0.000 1.176 144 A CA 2.046 53.990 52.037 -0.155 0.000 0.631 144 A CB -0.902 18.148 19.000 0.084 0.000 0.814 144 A HN 0.764 nan 8.150 nan 0.000 0.446 145 Q N -1.205 118.524 119.800 -0.119 0.000 2.187 145 Q HA -0.152 4.190 4.340 0.004 0.000 0.199 145 Q C 2.026 177.892 176.000 -0.223 0.000 0.957 145 Q CA 1.366 57.090 55.803 -0.132 0.000 0.857 145 Q CB -0.386 28.311 28.738 -0.069 0.000 0.929 145 Q HN 0.717 nan 8.270 nan 0.000 0.453 146 Q N 0.970 120.584 119.800 -0.310 0.000 2.124 146 Q HA -0.131 4.212 4.340 0.004 0.000 0.202 146 Q C 2.094 177.809 176.000 -0.476 0.000 0.977 146 Q CA 2.028 57.553 55.803 -0.464 0.000 0.850 146 Q CB -0.061 28.315 28.738 -0.602 0.000 0.901 146 Q HN 0.766 nan 8.270 nan 0.000 0.429 147 I N -5.051 115.215 120.570 -0.506 0.000 3.265 147 I HA 0.408 4.581 4.170 0.004 0.000 0.282 147 I C 0.855 176.797 176.117 -0.292 0.000 1.207 147 I CA 0.508 61.555 61.300 -0.422 0.000 1.449 147 I CB 0.734 38.334 38.000 -0.668 0.000 1.121 147 I HN 0.090 nan 8.210 nan 0.000 0.442 148 G N 0.000 108.644 108.800 -0.260 0.000 5.446 148 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 148 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 148 G CA 0.000 45.005 45.100 -0.158 0.000 0.502 148 G HN 0.000 nan 8.290 nan 0.000 0.925