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 3erw_1_A DATA FIRST_RESID 31 DATA SEQUENCE PAVPAVFLXK TIEGEDISIP NKGQKTILHF WTSWCPPCKK ELPQFQSFYD DATA SEQUENCE AHPSDSVKLV TVNLVNSEQN QQVVEDFIKA NKLTFPIVLD SKGELXKEYH DATA SEQUENCE IITIPTSFLL NEKGEIEKTK IGPXTAEQLK EWTE 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 31 P HA 0.000 nan 4.420 nan 0.000 0.216 31 P C 0.000 177.205 177.300 -0.159 0.000 1.155 31 P CA 0.000 62.902 63.100 -0.330 0.000 0.800 31 P CB 0.000 31.389 31.700 -0.518 0.000 0.726 32 A N 0.821 123.501 122.820 -0.234 0.000 1.884 32 A HA 0.053 4.373 4.320 -0.001 0.000 0.219 32 A C 0.779 178.331 177.584 -0.055 0.000 1.197 32 A CA 1.958 53.958 52.037 -0.062 0.000 0.637 32 A CB -0.450 18.459 19.000 -0.153 0.000 0.827 32 A HN 0.370 nan 8.150 nan 0.000 0.450 33 V N -0.356 119.497 119.914 -0.103 0.000 2.823 33 V HA 0.419 4.539 4.120 -0.001 0.000 0.312 33 V C -2.791 173.243 176.094 -0.101 0.000 1.072 33 V CA -1.806 60.445 62.300 -0.081 0.000 0.937 33 V CB 1.855 33.633 31.823 -0.074 0.000 1.013 33 V HN 0.167 nan 8.190 nan 0.000 0.430 34 P HA 0.573 nan 4.420 nan 0.000 0.281 34 P C -0.903 176.325 177.300 -0.120 0.000 1.286 34 P CA 0.093 63.142 63.100 -0.084 0.000 0.772 34 P CB 0.791 32.456 31.700 -0.058 0.000 0.862 35 A N 2.832 125.553 122.820 -0.165 0.000 2.582 35 A HA 0.560 4.879 4.320 -0.001 0.000 0.297 35 A C -0.786 176.573 177.584 -0.376 0.000 1.059 35 A CA -0.635 51.227 52.037 -0.292 0.000 0.705 35 A CB 1.138 19.893 19.000 -0.409 0.000 1.279 35 A HN 0.388 nan 8.150 nan 0.000 0.404 36 V N -0.362 119.340 119.914 -0.353 0.000 2.732 36 V HA 0.959 5.079 4.120 -0.001 0.000 0.310 36 V C -0.994 174.842 176.094 -0.430 0.000 1.053 36 V CA -0.923 61.230 62.300 -0.245 0.000 0.957 36 V CB 1.300 33.095 31.823 -0.048 0.000 1.018 36 V HN 0.732 nan 8.190 nan 0.000 0.452 37 F N 3.865 123.849 119.950 0.055 0.000 2.458 37 F HA 0.757 5.284 4.527 0.000 0.000 0.336 37 F C 0.171 175.997 175.800 0.043 0.000 1.114 37 F CA -0.537 57.495 58.000 0.052 0.000 0.987 37 F CB 1.646 40.691 39.000 0.075 0.000 1.130 37 F HN 0.416 nan 8.300 nan 0.000 0.458 41 T N 3.195 117.770 114.554 0.034 0.000 2.855 41 T HA 0.044 4.393 4.350 -0.001 0.000 0.314 41 T C 1.512 176.224 174.700 0.021 0.000 1.077 41 T CA -0.057 62.062 62.100 0.030 0.000 1.095 41 T CB 0.346 69.237 68.868 0.037 0.000 0.987 41 T HN 0.484 nan 8.240 nan 0.000 0.546 42 I N 1.598 122.178 120.570 0.017 0.000 2.361 42 I HA -0.075 4.094 4.170 -0.001 0.000 0.251 42 I C 1.789 177.910 176.117 0.006 0.000 1.133 42 I CA 1.525 62.832 61.300 0.012 0.000 1.413 42 I CB -0.275 37.736 38.000 0.017 0.000 1.073 42 I HN 0.644 nan 8.210 nan 0.000 0.424 43 E N -0.126 120.076 120.200 0.003 0.000 2.445 43 E HA 0.296 4.645 4.350 -0.001 0.000 0.189 43 E C 1.559 178.166 176.600 0.012 0.000 1.069 43 E CA 0.656 57.056 56.400 0.001 0.000 0.871 43 E CB -0.244 29.452 29.700 -0.007 0.000 0.991 43 E HN 0.423 nan 8.360 nan 0.000 0.481 44 G N 1.070 109.880 108.800 0.016 0.000 2.241 44 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.244 44 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.244 44 G C 0.264 175.179 174.900 0.026 0.000 0.998 44 G CA 0.216 45.327 45.100 0.019 0.000 0.621 44 G HN 0.413 nan 8.290 nan 0.000 0.519 45 E N 1.282 121.501 120.200 0.031 0.000 2.415 45 E HA 0.252 4.602 4.350 -0.001 0.000 0.262 45 E C -0.832 175.794 176.600 0.043 0.000 1.038 45 E CA -0.247 56.177 56.400 0.040 0.000 0.921 45 E CB 0.248 29.979 29.700 0.052 0.000 0.950 45 E HN 0.224 nan 8.360 nan 0.000 0.438 46 D N 3.923 124.350 120.400 0.045 0.000 2.316 46 D HA 0.243 4.883 4.640 -0.001 0.000 0.245 46 D C -0.437 175.898 176.300 0.059 0.000 1.171 46 D CA -0.181 53.847 54.000 0.048 0.000 0.856 46 D CB 0.702 41.528 40.800 0.042 0.000 1.090 46 D HN 0.233 nan 8.370 nan 0.000 0.476 47 I N 1.297 121.906 120.570 0.066 0.000 2.693 47 I HA 0.261 4.431 4.170 -0.001 0.000 0.303 47 I C 0.271 176.441 176.117 0.090 0.000 1.025 47 I CA -0.830 60.517 61.300 0.078 0.000 1.086 47 I CB 1.859 39.904 38.000 0.076 0.000 1.268 47 I HN 0.274 nan 8.210 nan 0.000 0.440 48 S N 5.409 121.169 115.700 0.100 0.000 2.634 48 S HA 0.871 5.341 4.470 -0.001 0.000 0.296 48 S C -0.806 173.883 174.600 0.148 0.000 1.104 48 S CA -0.700 57.574 58.200 0.123 0.000 0.920 48 S CB 1.869 65.127 63.200 0.098 0.000 1.111 48 S HN 0.336 nan 8.310 nan 0.000 0.493 49 I N 1.626 122.326 120.570 0.217 0.000 2.531 49 I HA 0.380 4.550 4.170 -0.001 0.000 0.283 49 I C -2.810 173.496 176.117 0.315 0.000 1.083 49 I CA -2.101 59.348 61.300 0.248 0.000 1.071 49 I CB 2.386 40.534 38.000 0.247 0.000 1.210 49 I HN 0.446 nan 8.210 nan 0.000 0.450 50 P HA 0.117 nan 4.420 nan 0.000 0.277 50 P C -0.809 176.561 177.300 0.116 0.000 1.271 50 P CA -0.541 62.648 63.100 0.149 0.000 0.795 50 P CB 0.643 32.416 31.700 0.121 0.000 1.101 51 N N 0.816 119.576 118.700 0.101 0.000 2.499 51 N HA 0.037 4.777 4.740 -0.001 0.000 0.281 51 N C -0.171 175.381 175.510 0.069 0.000 1.098 51 N CA -0.280 52.822 53.050 0.087 0.000 0.979 51 N CB 0.473 39.015 38.487 0.091 0.000 1.121 51 N HN 0.277 nan 8.380 nan 0.000 0.466 52 K N 2.340 122.776 120.400 0.060 0.000 2.473 52 K HA -0.051 4.269 4.320 -0.001 0.000 0.277 52 K C 0.610 177.237 176.600 0.045 0.000 1.052 52 K CA 0.821 57.136 56.287 0.047 0.000 1.114 52 K CB -0.378 32.147 32.500 0.042 0.000 0.869 52 K HN 0.743 nan 8.250 nan 0.000 0.481 53 G N 3.465 112.288 108.800 0.038 0.000 2.421 53 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.300 53 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.300 53 G C -0.317 174.607 174.900 0.041 0.000 0.974 53 G CA 1.042 46.163 45.100 0.035 0.000 1.062 53 G HN 0.718 nan 8.290 nan 0.000 0.514 54 Q N -1.676 118.153 119.800 0.047 0.000 2.594 54 Q HA 0.412 4.751 4.340 -0.001 0.000 0.278 54 Q C -0.584 175.452 176.000 0.061 0.000 0.961 54 Q CA -0.970 54.865 55.803 0.054 0.000 0.844 54 Q CB 1.344 30.120 28.738 0.064 0.000 1.475 54 Q HN 0.262 nan 8.270 nan 0.000 0.389 55 K N 0.587 121.024 120.400 0.061 0.000 2.154 55 K HA 0.497 4.816 4.320 -0.001 0.000 0.264 55 K C -1.101 175.554 176.600 0.092 0.000 1.008 55 K CA 0.141 56.466 56.287 0.064 0.000 0.937 55 K CB 1.164 33.695 32.500 0.051 0.000 1.002 55 K HN 0.511 nan 8.250 nan 0.000 0.469 56 T N 2.861 117.473 114.554 0.097 0.000 2.848 56 T HA 0.415 4.764 4.350 -0.001 0.000 0.285 56 T C -0.322 174.470 174.700 0.153 0.000 0.995 56 T CA -0.632 61.545 62.100 0.128 0.000 0.970 56 T CB 0.669 69.608 68.868 0.118 0.000 0.976 56 T HN 0.360 nan 8.240 nan 0.000 0.441 57 I N 3.672 124.369 120.570 0.212 0.000 2.297 57 I HA 0.330 4.500 4.170 -0.001 0.000 0.291 57 I C -0.681 175.586 176.117 0.249 0.000 1.033 57 I CA -0.774 60.693 61.300 0.278 0.000 1.253 57 I CB 1.011 39.223 38.000 0.354 0.000 1.396 57 I HN 0.293 nan 8.210 nan 0.000 0.476 58 L N 7.912 129.279 121.223 0.240 0.000 2.272 58 L HA 0.451 4.790 4.340 -0.001 0.000 0.289 58 L C -0.725 176.257 176.870 0.187 0.000 1.032 58 L CA -0.117 54.796 54.840 0.122 0.000 0.810 58 L CB 0.760 42.836 42.059 0.028 0.000 1.205 58 L HN 0.467 nan 8.230 nan 0.000 0.422 59 H N 4.136 123.124 119.070 -0.136 0.000 2.529 59 H HA 0.572 5.127 4.556 -0.001 0.000 0.348 59 H C -1.711 173.465 175.328 -0.252 0.000 1.079 59 H CA -0.590 55.363 56.048 -0.157 0.000 1.198 59 H CB 1.009 30.516 29.762 -0.425 0.000 1.521 59 H HN 0.465 nan 8.280 nan 0.000 0.514 60 F N 6.005 125.677 119.950 -0.462 0.000 2.458 60 F HA 0.424 4.951 4.527 -0.001 0.000 0.336 60 F C -0.571 174.972 175.800 -0.430 0.000 1.114 60 F CA -0.318 57.470 58.000 -0.354 0.000 0.987 60 F CB 1.066 39.956 39.000 -0.183 0.000 1.130 60 F HN 0.546 nan 8.300 nan 0.000 0.458 61 W N 1.288 122.373 121.300 -0.357 0.000 2.989 61 W HA 0.662 5.322 4.660 -0.001 0.000 0.344 61 W C -1.858 174.480 176.519 -0.302 0.000 1.233 61 W CA -1.078 56.049 57.345 -0.363 0.000 1.187 61 W CB 0.842 30.064 29.460 -0.396 0.000 1.443 61 W HN 0.587 nan 8.180 nan 0.000 0.573 62 T N -2.053 112.353 114.554 -0.246 0.000 2.883 62 T HA 0.392 4.741 4.350 -0.001 0.000 0.296 62 T C 0.811 175.357 174.700 -0.256 0.000 1.117 62 T CA 0.144 61.944 62.100 -0.499 0.000 1.006 62 T CB 1.652 70.028 68.868 -0.820 0.000 1.191 62 T HN 0.663 nan 8.240 nan 0.000 0.508 63 S N 0.106 115.565 115.700 -0.401 0.000 2.428 63 S HA -0.061 4.409 4.470 -0.001 0.000 0.230 63 S C 1.703 176.099 174.600 -0.340 0.000 1.014 63 S CA 0.477 58.264 58.200 -0.689 0.000 0.957 63 S CB -0.728 61.764 63.200 -1.180 0.000 0.784 63 S HN 0.909 nan 8.310 nan 0.000 0.499 64 W N 0.715 121.918 121.300 -0.161 0.000 2.863 64 W HA 0.387 5.046 4.660 -0.001 0.000 0.258 64 W C 0.737 177.253 176.519 -0.006 0.000 1.298 64 W CA -0.715 56.594 57.345 -0.059 0.000 1.451 64 W CB -1.231 28.199 29.460 -0.051 0.000 1.107 64 W HN 0.269 nan 8.180 nan 0.000 0.641 65 C N 6.040 124.984 119.300 -0.594 0.000 2.601 65 C HA 0.041 4.501 4.460 -0.001 0.000 0.405 65 C C -0.252 174.679 174.990 -0.099 0.000 1.441 65 C CA -1.046 57.693 59.018 -0.465 0.000 1.555 65 C CB -0.002 27.376 27.740 -0.604 0.000 2.450 65 C HN 0.029 nan 8.230 nan 0.000 0.614 66 P HA -0.073 nan 4.420 nan 0.000 0.215 66 P C -1.531 175.789 177.300 0.033 0.000 1.157 66 P CA 2.149 65.282 63.100 0.056 0.000 0.874 66 P CB -0.769 30.977 31.700 0.077 0.000 0.790 67 P HA -0.059 nan 4.420 nan 0.000 0.219 67 P C 1.182 178.497 177.300 0.025 0.000 1.150 67 P CA 1.118 64.227 63.100 0.016 0.000 0.814 67 P CB -0.546 31.158 31.700 0.007 0.000 0.787 68 C N -0.256 119.052 119.300 0.012 0.000 2.462 68 C HA -0.086 4.373 4.460 -0.001 0.000 0.278 68 C C 2.630 177.650 174.990 0.049 0.000 1.253 68 C CA 0.798 59.841 59.018 0.042 0.000 1.713 68 C CB -1.346 26.417 27.740 0.039 0.000 2.049 68 C HN 0.249 nan 8.230 nan 0.000 0.477 69 K N 1.387 121.828 120.400 0.068 0.000 2.059 69 K HA -0.253 4.067 4.320 -0.001 0.000 0.212 69 K C 1.992 178.656 176.600 0.107 0.000 1.050 69 K CA 2.080 58.452 56.287 0.141 0.000 0.927 69 K CB -0.147 32.446 32.500 0.156 0.000 0.714 69 K HN 0.675 nan 8.250 nan 0.000 0.447 70 K N -0.343 120.099 120.400 0.070 0.000 2.418 70 K HA -0.074 4.245 4.320 -0.001 0.000 0.195 70 K C 1.659 178.279 176.600 0.033 0.000 1.035 70 K CA 1.133 57.449 56.287 0.048 0.000 1.003 70 K CB 0.282 32.804 32.500 0.036 0.000 0.793 70 K HN 0.193 nan 8.250 nan 0.000 0.494 71 E N 0.590 120.813 120.200 0.039 0.000 2.340 71 E HA -0.033 4.317 4.350 -0.001 0.000 0.194 71 E C 1.494 178.139 176.600 0.075 0.000 0.996 71 E CA -0.028 56.399 56.400 0.045 0.000 0.869 71 E CB 0.224 29.965 29.700 0.068 0.000 0.835 71 E HN 0.169 nan 8.360 nan 0.000 0.493 72 L N 1.367 122.609 121.223 0.032 0.000 2.079 72 L HA -0.111 4.229 4.340 -0.001 0.000 0.210 72 L C -0.846 176.089 176.870 0.109 0.000 1.081 72 L CA 1.644 56.490 54.840 0.010 0.000 0.752 72 L CB -1.590 40.454 42.059 -0.025 0.000 0.896 72 L HN 0.166 nan 8.230 nan 0.000 0.433 73 P HA -0.155 nan 4.420 nan 0.000 0.220 73 P C 1.645 178.979 177.300 0.056 0.000 1.148 73 P CA 0.810 63.954 63.100 0.074 0.000 0.803 73 P CB 0.171 31.892 31.700 0.035 0.000 0.782 74 Q N -1.359 118.448 119.800 0.012 0.000 2.079 74 Q HA -0.090 4.250 4.340 -0.001 0.000 0.200 74 Q C 1.721 177.621 176.000 -0.167 0.000 0.974 74 Q CA 1.715 57.460 55.803 -0.097 0.000 0.840 74 Q CB -0.969 27.665 28.738 -0.173 0.000 0.898 74 Q HN 0.219 nan 8.270 nan 0.000 0.430 75 F N -0.683 119.128 119.950 -0.232 0.000 2.259 75 F HA -0.106 4.421 4.527 -0.001 0.000 0.298 75 F C 2.370 178.098 175.800 -0.120 0.000 1.088 75 F CA 0.889 58.686 58.000 -0.338 0.000 1.358 75 F CB -0.066 38.394 39.000 -0.899 0.000 1.040 75 F HN 0.132 nan 8.300 nan 0.000 0.505 76 Q N 0.329 120.279 119.800 0.250 0.000 2.050 76 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 76 Q C 2.469 178.631 176.000 0.269 0.000 0.980 76 Q CA 2.153 58.209 55.803 0.422 0.000 0.840 76 Q CB -0.685 28.259 28.738 0.344 0.000 0.898 76 Q HN 0.237 nan 8.270 nan 0.000 0.424 77 S N -0.751 115.041 115.700 0.154 0.000 2.359 77 S HA -0.202 4.268 4.470 -0.001 0.000 0.223 77 S C 1.808 176.470 174.600 0.103 0.000 1.039 77 S CA 1.456 59.713 58.200 0.096 0.000 1.042 77 S CB -0.793 62.432 63.200 0.043 0.000 0.915 77 S HN 0.556 nan 8.310 nan 0.000 0.439 78 F N 1.195 121.109 119.950 -0.060 0.000 2.095 78 F HA -0.132 4.395 4.527 -0.001 0.000 0.298 78 F C 2.076 177.893 175.800 0.028 0.000 1.104 78 F CA 1.991 59.940 58.000 -0.085 0.000 1.232 78 F CB -1.162 37.692 39.000 -0.243 0.000 0.987 78 F HN 0.420 nan 8.300 nan 0.000 0.475 79 Y N 1.339 121.493 120.300 -0.244 0.000 2.181 79 Y HA -0.205 4.344 4.550 -0.001 0.000 0.288 79 Y C 2.201 178.037 175.900 -0.107 0.000 1.146 79 Y CA 2.161 60.123 58.100 -0.229 0.000 1.164 79 Y CB -0.780 37.742 38.460 0.103 0.000 0.982 79 Y HN 0.102 nan 8.280 nan 0.000 0.515 80 D N -0.178 120.216 120.400 -0.011 0.000 2.144 80 D HA -0.111 4.529 4.640 -0.001 0.000 0.200 80 D C 2.189 178.420 176.300 -0.116 0.000 0.978 80 D CA 1.369 55.330 54.000 -0.065 0.000 0.833 80 D CB -0.431 40.394 40.800 0.041 0.000 0.961 80 D HN 0.462 nan 8.370 nan 0.000 0.470 81 A N -0.081 122.675 122.820 -0.107 0.000 2.066 81 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 81 A C 0.544 178.070 177.584 -0.097 0.000 1.157 81 A CA 0.897 52.882 52.037 -0.087 0.000 0.670 81 A CB -0.691 18.275 19.000 -0.056 0.000 0.804 81 A HN 0.400 nan 8.150 nan 0.000 0.453 82 H N -0.882 117.977 119.070 -0.352 0.000 2.496 82 H HA -0.108 4.448 4.556 -0.001 0.000 0.323 82 H C -1.768 173.426 175.328 -0.224 0.000 1.054 82 H CA 0.394 56.225 56.048 -0.361 0.000 1.095 82 H CB -1.269 28.307 29.762 -0.310 0.000 1.595 82 H HN 0.332 nan 8.280 nan 0.000 0.388 83 P HA -0.058 nan 4.420 nan 0.000 0.216 83 P C 0.159 177.322 177.300 -0.228 0.000 1.153 83 P CA 1.489 64.482 63.100 -0.178 0.000 0.848 83 P CB 0.471 32.154 31.700 -0.028 0.000 0.787 84 S N -1.522 113.958 115.700 -0.366 0.000 2.536 84 S HA 0.268 4.738 4.470 -0.001 0.000 0.298 84 S C 0.148 174.515 174.600 -0.387 0.000 1.083 84 S CA -0.684 57.361 58.200 -0.259 0.000 0.995 84 S CB 0.887 64.039 63.200 -0.080 0.000 1.058 84 S HN -0.158 nan 8.310 nan 0.000 0.488 85 D N 1.300 121.615 120.400 -0.141 0.000 2.366 85 D HA 0.091 4.731 4.640 -0.001 0.000 0.205 85 D C 1.241 177.553 176.300 0.021 0.000 1.022 85 D CA 0.565 54.563 54.000 -0.003 0.000 0.868 85 D CB 0.366 41.207 40.800 0.069 0.000 0.953 85 D HN 0.543 nan 8.370 nan 0.000 0.514 86 S N -0.434 115.270 115.700 0.006 0.000 2.577 86 S HA 0.208 4.677 4.470 -0.001 0.000 0.219 86 S C 0.487 175.113 174.600 0.044 0.000 0.962 86 S CA -0.416 57.801 58.200 0.029 0.000 0.921 86 S CB 0.722 63.937 63.200 0.025 0.000 0.789 86 S HN -0.157 nan 8.310 nan 0.000 0.497 87 V N 1.901 121.842 119.914 0.045 0.000 2.588 87 V HA 0.505 4.624 4.120 -0.001 0.000 0.304 87 V C -0.487 175.679 176.094 0.119 0.000 1.042 87 V CA -0.751 61.604 62.300 0.092 0.000 0.877 87 V CB 2.039 33.940 31.823 0.129 0.000 0.996 87 V HN 0.107 nan 8.190 nan 0.000 0.425 88 K N 3.644 124.134 120.400 0.149 0.000 2.307 88 K HA 0.501 4.820 4.320 -0.001 0.000 0.263 88 K C -1.115 175.620 176.600 0.226 0.000 0.973 88 K CA -0.811 55.582 56.287 0.177 0.000 0.846 88 K CB 1.781 34.369 32.500 0.148 0.000 1.100 88 K HN 0.576 nan 8.250 nan 0.000 0.438 89 L N 5.665 127.060 121.223 0.286 0.000 2.283 89 L HA 0.275 4.615 4.340 -0.001 0.000 0.287 89 L C -0.690 176.322 176.870 0.238 0.000 1.073 89 L CA -0.261 54.774 54.840 0.325 0.000 0.822 89 L CB 0.942 43.273 42.059 0.454 0.000 1.186 89 L HN 0.287 nan 8.230 nan 0.000 0.436 90 V N 4.217 124.237 119.914 0.176 0.000 2.604 90 V HA 0.684 4.804 4.120 -0.001 0.000 0.305 90 V C -0.335 175.792 176.094 0.055 0.000 1.043 90 V CA 0.010 62.376 62.300 0.111 0.000 0.888 90 V CB 2.063 33.927 31.823 0.068 0.000 0.995 90 V HN 0.835 nan 8.190 nan 0.000 0.429 91 T N 5.563 120.165 114.554 0.082 0.000 2.807 91 T HA 0.644 4.994 4.350 -0.001 0.000 0.279 91 T C -0.807 173.907 174.700 0.024 0.000 0.993 91 T CA -0.286 61.881 62.100 0.111 0.000 0.970 91 T CB 1.471 70.540 68.868 0.336 0.000 0.950 91 T HN 0.744 nan 8.240 nan 0.000 0.441 92 V N 5.333 125.116 119.914 -0.218 0.000 2.350 92 V HA 0.404 4.523 4.120 -0.001 0.000 0.285 92 V C 0.357 176.107 176.094 -0.575 0.000 1.014 92 V CA -1.156 60.892 62.300 -0.420 0.000 0.831 92 V CB 1.343 32.669 31.823 -0.827 0.000 1.000 92 V HN 0.796 nan 8.190 nan 0.000 0.433 93 N N 4.777 123.099 118.700 -0.631 0.000 2.488 93 N HA 0.276 5.015 4.740 -0.001 0.000 0.274 93 N C -0.475 174.722 175.510 -0.522 0.000 1.111 93 N CA -0.495 51.952 53.050 -1.005 0.000 0.974 93 N CB 1.275 39.191 38.487 -0.952 0.000 1.089 93 N HN 0.638 nan 8.380 nan 0.000 0.465 94 L N 5.009 125.953 121.223 -0.464 0.000 2.399 94 L HA 0.097 4.437 4.340 -0.001 0.000 0.257 94 L C 1.791 178.553 176.870 -0.180 0.000 1.236 94 L CA -0.307 54.403 54.840 -0.216 0.000 1.144 94 L CB 0.641 42.616 42.059 -0.141 0.000 1.379 94 L HN 0.456 nan 8.230 nan 0.000 0.414 95 V N 2.995 122.811 119.914 -0.163 0.000 2.490 95 V HA -0.256 3.864 4.120 -0.001 0.000 0.250 95 V C 1.735 177.801 176.094 -0.046 0.000 1.061 95 V CA 2.127 64.357 62.300 -0.116 0.000 1.064 95 V CB -0.196 31.566 31.823 -0.101 0.000 0.670 95 V HN 0.837 nan 8.190 nan 0.000 0.461 96 N N -0.343 118.338 118.700 -0.031 0.000 2.550 96 N HA -0.034 4.705 4.740 -0.001 0.000 0.186 96 N C 1.192 176.715 175.510 0.021 0.000 1.110 96 N CA 0.864 53.911 53.050 -0.006 0.000 0.912 96 N CB 0.038 38.521 38.487 -0.006 0.000 0.968 96 N HN 0.368 nan 8.380 nan 0.000 0.448 97 S N -0.031 115.699 115.700 0.050 0.000 2.572 97 S HA 0.151 4.621 4.470 -0.001 0.000 0.228 97 S C -0.002 174.756 174.600 0.264 0.000 0.963 97 S CA 0.016 58.310 58.200 0.157 0.000 0.939 97 S CB 0.310 63.638 63.200 0.212 0.000 0.804 97 S HN 0.222 nan 8.310 nan 0.000 0.480 98 E N 0.706 120.980 120.200 0.124 0.000 2.249 98 E HA 0.275 4.625 4.350 -0.001 0.000 0.263 98 E C 0.579 177.192 176.600 0.021 0.000 0.950 98 E CA -0.575 55.895 56.400 0.118 0.000 0.827 98 E CB 0.698 30.426 29.700 0.046 0.000 1.220 98 E HN -0.104 nan 8.360 nan 0.000 0.411 99 Q N 1.112 120.911 119.800 -0.002 0.000 2.029 99 Q HA -0.216 4.124 4.340 -0.001 0.000 0.209 99 Q C 0.104 176.098 176.000 -0.011 0.000 0.999 99 Q CA 2.274 58.062 55.803 -0.025 0.000 0.857 99 Q CB -0.013 28.716 28.738 -0.015 0.000 0.926 99 Q HN 0.687 nan 8.270 nan 0.000 0.415 100 N N -3.981 114.720 118.700 0.002 0.000 3.308 100 N HA 0.067 4.806 4.740 -0.001 0.000 0.276 100 N C -0.283 175.228 175.510 0.002 0.000 1.533 100 N CA -0.215 52.835 53.050 0.000 0.000 0.878 100 N CB -0.052 38.436 38.487 0.001 0.000 1.566 100 N HN -0.014 nan 8.380 nan 0.000 0.546 101 Q N -1.149 118.651 119.800 -0.000 0.000 2.172 101 Q HA -0.126 4.213 4.340 -0.001 0.000 0.200 101 Q C 1.357 177.368 176.000 0.017 0.000 0.964 101 Q CA 1.401 57.203 55.803 -0.001 0.000 0.855 101 Q CB -0.011 28.725 28.738 -0.004 0.000 0.918 101 Q HN 0.618 nan 8.270 nan 0.000 0.444 102 Q N 0.055 119.868 119.800 0.022 0.000 2.124 102 Q HA -0.111 4.229 4.340 -0.001 0.000 0.202 102 Q C 1.890 177.923 176.000 0.054 0.000 0.977 102 Q CA 1.691 57.514 55.803 0.033 0.000 0.850 102 Q CB -0.316 28.438 28.738 0.027 0.000 0.901 102 Q HN 0.311 nan 8.270 nan 0.000 0.429 103 V N -0.577 119.369 119.914 0.055 0.000 2.332 103 V HA -0.261 3.859 4.120 -0.001 0.000 0.248 103 V C 2.235 178.405 176.094 0.127 0.000 1.055 103 V CA 1.681 64.031 62.300 0.084 0.000 1.038 103 V CB -0.557 31.305 31.823 0.065 0.000 0.651 103 V HN 0.265 nan 8.190 nan 0.000 0.450 104 V N -0.533 119.433 119.914 0.088 0.000 2.261 104 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 104 V C 2.419 178.623 176.094 0.182 0.000 1.047 104 V CA 2.156 64.525 62.300 0.115 0.000 1.015 104 V CB -0.739 31.085 31.823 0.003 0.000 0.642 104 V HN 0.502 nan 8.190 nan 0.000 0.446 105 E N 0.583 120.847 120.200 0.107 0.000 2.086 105 E HA -0.272 4.078 4.350 -0.001 0.000 0.205 105 E C 1.912 178.576 176.600 0.107 0.000 1.027 105 E CA 2.090 58.544 56.400 0.091 0.000 0.830 105 E CB -0.386 29.347 29.700 0.054 0.000 0.751 105 E HN 0.635 nan 8.360 nan 0.000 0.456 106 D N -0.785 119.684 120.400 0.115 0.000 2.117 106 D HA -0.167 4.472 4.640 -0.001 0.000 0.197 106 D C 1.763 178.143 176.300 0.133 0.000 0.987 106 D CA 0.792 54.854 54.000 0.104 0.000 0.829 106 D CB -0.493 40.368 40.800 0.102 0.000 0.961 106 D HN 0.172 nan 8.370 nan 0.000 0.460 107 F N 1.314 121.301 119.950 0.063 0.000 2.095 107 F HA -0.170 4.357 4.527 -0.001 0.000 0.298 107 F C 2.197 178.037 175.800 0.067 0.000 1.104 107 F CA 1.265 59.315 58.000 0.084 0.000 1.232 107 F CB -0.248 38.836 39.000 0.139 0.000 0.987 107 F HN -0.132 nan 8.300 nan 0.000 0.475 108 I N 0.258 120.968 120.570 0.233 0.000 2.163 108 I HA -0.337 3.832 4.170 -0.001 0.000 0.243 108 I C 2.557 178.626 176.117 -0.080 0.000 1.085 108 I CA 1.755 63.096 61.300 0.069 0.000 1.347 108 I CB -0.600 37.474 38.000 0.123 0.000 1.044 108 I HN 0.129 nan 8.210 nan 0.000 0.408 109 K N 1.117 121.497 120.400 -0.033 0.000 2.009 109 K HA -0.214 4.105 4.320 -0.001 0.000 0.210 109 K C 2.225 178.773 176.600 -0.088 0.000 1.049 109 K CA 1.716 57.973 56.287 -0.051 0.000 0.929 109 K CB -0.195 32.296 32.500 -0.015 0.000 0.714 109 K HN 0.298 nan 8.250 nan 0.000 0.440 110 A N 1.391 124.151 122.820 -0.100 0.000 1.933 110 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 110 A C 1.543 179.014 177.584 -0.188 0.000 1.175 110 A CA 1.653 53.617 52.037 -0.122 0.000 0.628 110 A CB -0.428 18.512 19.000 -0.099 0.000 0.814 110 A HN 0.434 nan 8.150 nan 0.000 0.444 111 N N -0.282 118.230 118.700 -0.313 0.000 2.322 111 N HA 0.026 4.766 4.740 -0.001 0.000 0.194 111 N C -0.605 174.776 175.510 -0.215 0.000 1.126 111 N CA 0.249 53.104 53.050 -0.326 0.000 0.845 111 N CB 0.106 38.244 38.487 -0.583 0.000 0.976 111 N HN 0.413 nan 8.380 nan 0.000 0.475 112 K N 0.724 121.020 120.400 -0.173 0.000 3.071 112 K HA -0.175 4.145 4.320 -0.001 0.000 0.262 112 K C -0.867 175.633 176.600 -0.167 0.000 0.977 112 K CA 0.303 56.511 56.287 -0.132 0.000 0.721 112 K CB -1.149 31.300 32.500 -0.084 0.000 1.293 112 K HN 0.076 nan 8.250 nan 0.000 0.475 113 L N 0.620 121.689 121.223 -0.257 0.000 2.361 113 L HA 0.062 4.402 4.340 -0.001 0.000 0.278 113 L C 1.547 178.100 176.870 -0.528 0.000 1.113 113 L CA 0.902 55.457 54.840 -0.474 0.000 0.849 113 L CB 1.079 42.794 42.059 -0.574 0.000 1.155 113 L HN 0.123 nan 8.230 nan 0.000 0.452 114 T N 2.780 117.007 114.554 -0.545 0.000 2.975 114 T HA 0.198 4.547 4.350 -0.001 0.000 0.257 114 T C 0.481 174.877 174.700 -0.506 0.000 1.003 114 T CA -0.202 61.701 62.100 -0.329 0.000 0.932 114 T CB -0.043 68.801 68.868 -0.040 0.000 1.087 114 T HN 0.325 nan 8.240 nan 0.000 0.512 115 F N 1.751 121.362 119.950 -0.564 0.000 2.485 115 F HA 0.516 5.042 4.527 -0.001 0.000 0.327 115 F C -2.722 172.835 175.800 -0.405 0.000 1.203 115 F CA -3.118 54.278 58.000 -1.007 0.000 1.295 115 F CB -1.013 37.554 39.000 -0.722 0.000 1.191 115 F HN -0.241 nan 8.300 nan 0.000 0.588 116 P HA 0.208 nan 4.420 nan 0.000 0.266 116 P C -0.702 176.693 177.300 0.158 0.000 1.215 116 P CA 0.416 63.551 63.100 0.060 0.000 0.763 116 P CB 0.403 32.166 31.700 0.105 0.000 0.806 117 I N 3.470 124.100 120.570 0.101 0.000 2.436 117 I HA 0.327 4.497 4.170 -0.001 0.000 0.289 117 I C -0.288 175.870 176.117 0.067 0.000 1.010 117 I CA -0.957 60.438 61.300 0.159 0.000 1.098 117 I CB 2.112 40.235 38.000 0.205 0.000 1.266 117 I HN -0.024 nan 8.210 nan 0.000 0.434 118 V N 6.909 126.838 119.914 0.025 0.000 2.513 118 V HA 0.391 4.511 4.120 -0.001 0.000 0.299 118 V C -0.339 175.701 176.094 -0.090 0.000 1.035 118 V CA -0.708 61.573 62.300 -0.031 0.000 0.889 118 V CB 2.127 33.920 31.823 -0.050 0.000 0.988 118 V HN 0.348 nan 8.190 nan 0.000 0.440 119 L N 3.868 125.046 121.223 -0.076 0.000 2.265 119 L HA 0.390 4.730 4.340 -0.001 0.000 0.288 119 L C 0.428 177.249 176.870 -0.082 0.000 1.058 119 L CA -0.011 54.767 54.840 -0.104 0.000 0.809 119 L CB 0.800 42.817 42.059 -0.070 0.000 1.179 119 L HN 0.588 nan 8.230 nan 0.000 0.429 120 D N 0.998 121.339 120.400 -0.097 0.000 2.801 120 D HA 0.073 4.713 4.640 -0.001 0.000 0.232 120 D C 1.001 177.283 176.300 -0.031 0.000 1.128 120 D CA 0.306 54.276 54.000 -0.050 0.000 1.003 120 D CB 0.412 41.198 40.800 -0.023 0.000 1.110 120 D HN 0.499 nan 8.370 nan 0.000 0.477 121 S N 0.894 116.582 115.700 -0.021 0.000 2.383 121 S HA -0.092 4.378 4.470 -0.001 0.000 0.227 121 S C 1.673 176.274 174.600 0.001 0.000 1.026 121 S CA 0.771 58.964 58.200 -0.012 0.000 0.981 121 S CB 0.213 63.410 63.200 -0.005 0.000 0.818 121 S HN 0.333 nan 8.310 nan 0.000 0.472 122 K N 0.221 120.629 120.400 0.014 0.000 2.393 122 K HA 0.257 4.577 4.320 -0.001 0.000 0.193 122 K C 1.315 177.929 176.600 0.024 0.000 1.026 122 K CA 0.632 56.933 56.287 0.023 0.000 1.064 122 K CB -0.163 32.361 32.500 0.040 0.000 0.833 122 K HN 0.426 nan 8.250 nan 0.000 0.521 123 G N 1.831 110.641 108.800 0.018 0.000 2.143 123 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.248 123 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.248 123 G C 0.791 175.704 174.900 0.023 0.000 0.991 123 G CA 0.517 45.626 45.100 0.014 0.000 0.689 123 G HN 0.253 nan 8.290 nan 0.000 0.522 124 E N -0.876 119.352 120.200 0.046 0.000 2.107 124 E HA 0.073 4.422 4.350 -0.001 0.000 0.191 124 E C 1.819 178.442 176.600 0.038 0.000 0.982 124 E CA 0.392 56.844 56.400 0.087 0.000 0.809 124 E CB -0.053 29.768 29.700 0.202 0.000 0.756 124 E HN 0.449 nan 8.360 nan 0.000 0.459 128 E N 0.206 120.286 120.200 -0.200 0.000 2.150 128 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 128 E C 0.758 176.928 176.600 -0.718 0.000 0.985 128 E CA 1.682 57.868 56.400 -0.357 0.000 0.814 128 E CB -0.011 29.637 29.700 -0.086 0.000 0.752 128 E HN 0.505 nan 8.360 nan 0.000 0.466 129 Y N -0.587 119.477 120.300 -0.394 0.000 2.485 129 Y HA 0.240 4.790 4.550 -0.000 0.000 0.260 129 Y C -0.373 175.387 175.900 -0.233 0.000 1.173 129 Y CA 0.265 58.137 58.100 -0.380 0.000 1.252 129 Y CB -0.169 38.056 38.460 -0.393 0.000 1.123 129 Y HN 0.120 nan 8.280 nan 0.000 0.524 130 H N -0.634 118.415 119.070 -0.035 0.000 2.626 130 H HA -0.156 4.399 4.556 -0.001 0.000 0.317 130 H C -0.532 174.779 175.328 -0.028 0.000 1.140 130 H CA 0.023 56.056 56.048 -0.026 0.000 1.134 130 H CB -1.550 28.208 29.762 -0.006 0.000 1.486 130 H HN 0.091 nan 8.280 nan 0.000 0.417 131 I N 1.820 122.358 120.570 -0.053 0.000 2.436 131 I HA -0.043 4.127 4.170 -0.001 0.000 0.289 131 I C 1.346 177.425 176.117 -0.064 0.000 1.083 131 I CA 0.202 61.422 61.300 -0.134 0.000 1.372 131 I CB 0.419 38.152 38.000 -0.444 0.000 1.408 131 I HN 0.439 nan 8.210 nan 0.000 0.516 132 I N 4.077 124.633 120.570 -0.022 0.000 4.456 132 I HA 0.088 4.258 4.170 -0.001 0.000 0.329 132 I C 0.611 176.721 176.117 -0.011 0.000 1.313 132 I CA 0.632 61.929 61.300 -0.005 0.000 1.205 132 I CB 0.254 38.264 38.000 0.017 0.000 1.179 132 I HN 0.390 nan 8.210 nan 0.000 0.419 133 T N 4.503 119.043 114.554 -0.023 0.000 2.876 133 T HA 0.730 5.079 4.350 -0.001 0.000 0.289 133 T C -0.186 174.487 174.700 -0.044 0.000 1.014 133 T CA -0.373 61.714 62.100 -0.022 0.000 0.986 133 T CB 2.757 71.621 68.868 -0.008 0.000 1.021 133 T HN 0.103 nan 8.240 nan 0.000 0.458 134 I N -0.271 120.269 120.570 -0.050 0.000 2.686 134 I HA 0.713 4.883 4.170 -0.001 0.000 0.295 134 I C -3.133 172.958 176.117 -0.044 0.000 1.114 134 I CA -3.218 58.047 61.300 -0.059 0.000 1.038 134 I CB 2.374 40.309 38.000 -0.107 0.000 1.238 134 I HN 0.302 nan 8.210 nan 0.000 0.420 135 P HA 0.372 nan 4.420 nan 0.000 0.274 135 P C -0.857 176.465 177.300 0.037 0.000 1.231 135 P CA -0.071 63.052 63.100 0.038 0.000 0.790 135 P CB 1.071 32.884 31.700 0.188 0.000 0.951 136 T N 1.002 115.578 114.554 0.037 0.000 2.916 136 T HA 0.524 4.874 4.350 -0.001 0.000 0.298 136 T C -0.786 173.930 174.700 0.027 0.000 1.031 136 T CA -0.482 61.598 62.100 -0.034 0.000 0.993 136 T CB 0.976 69.770 68.868 -0.123 0.000 1.045 136 T HN 0.184 nan 8.240 nan 0.000 0.454 137 S N 1.857 117.506 115.700 -0.085 0.000 2.536 137 S HA 0.822 5.291 4.470 -0.001 0.000 0.287 137 S C -1.327 173.205 174.600 -0.114 0.000 1.101 137 S CA -0.738 57.521 58.200 0.098 0.000 0.950 137 S CB 0.894 64.285 63.200 0.318 0.000 1.056 137 S HN 0.531 nan 8.310 nan 0.000 0.481 138 F N 1.244 121.406 119.950 0.353 0.000 2.577 138 F HA 0.547 5.074 4.527 -0.000 0.000 0.318 138 F C -0.273 175.515 175.800 -0.020 0.000 1.065 138 F CA -0.944 57.140 58.000 0.140 0.000 0.929 138 F CB 1.146 40.205 39.000 0.098 0.000 1.237 138 F HN 0.241 nan 8.300 nan 0.000 0.468 139 L N 4.422 125.532 121.223 -0.188 0.000 2.280 139 L HA 0.554 4.894 4.340 -0.001 0.000 0.287 139 L C -1.280 175.545 176.870 -0.074 0.000 1.023 139 L CA -0.480 54.193 54.840 -0.279 0.000 0.819 139 L CB 0.887 42.475 42.059 -0.783 0.000 1.212 139 L HN 0.559 nan 8.230 nan 0.000 0.420 140 L N 4.051 125.288 121.223 0.023 0.000 2.325 140 L HA 0.449 4.789 4.340 -0.001 0.000 0.278 140 L C 0.020 176.907 176.870 0.030 0.000 1.023 140 L CA -0.958 53.911 54.840 0.049 0.000 0.811 140 L CB 1.680 43.799 42.059 0.101 0.000 1.249 140 L HN 0.628 nan 8.230 nan 0.000 0.431 141 N N 0.318 119.032 118.700 0.024 0.000 2.366 141 N HA 0.069 4.809 4.740 -0.001 0.000 0.277 141 N C 0.372 175.906 175.510 0.040 0.000 1.275 141 N CA -0.551 52.512 53.050 0.023 0.000 0.964 141 N CB 0.256 38.750 38.487 0.011 0.000 1.167 141 N HN 0.538 nan 8.380 nan 0.000 0.568 142 E N -0.814 119.407 120.200 0.035 0.000 2.333 142 E HA -0.112 4.237 4.350 -0.001 0.000 0.198 142 E C 0.462 177.085 176.600 0.039 0.000 1.007 142 E CA 0.882 57.306 56.400 0.040 0.000 0.845 142 E CB -0.134 29.585 29.700 0.032 0.000 0.766 142 E HN 0.550 nan 8.360 nan 0.000 0.507 143 K N -0.578 119.841 120.400 0.033 0.000 2.374 143 K HA 0.147 4.467 4.320 -0.001 0.000 0.196 143 K C 0.981 177.603 176.600 0.036 0.000 1.023 143 K CA 0.439 56.743 56.287 0.027 0.000 1.103 143 K CB 0.997 33.507 32.500 0.017 0.000 0.848 143 K HN 0.168 nan 8.250 nan 0.000 0.528 144 G N 2.089 110.923 108.800 0.057 0.000 2.159 144 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.256 144 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.256 144 G C -0.384 174.558 174.900 0.071 0.000 0.977 144 G CA -0.032 45.119 45.100 0.086 0.000 0.652 144 G HN 0.404 nan 8.290 nan 0.000 0.531 145 E N -0.165 120.062 120.200 0.044 0.000 2.354 145 E HA 0.454 4.803 4.350 -0.001 0.000 0.269 145 E C 0.652 177.277 176.600 0.042 0.000 1.036 145 E CA -0.488 55.931 56.400 0.032 0.000 0.876 145 E CB 1.051 30.761 29.700 0.017 0.000 1.009 145 E HN 0.377 nan 8.360 nan 0.000 0.416 146 I N 3.409 124.007 120.570 0.048 0.000 2.363 146 I HA -0.015 4.154 4.170 -0.001 0.000 0.292 146 I C 1.100 177.235 176.117 0.031 0.000 1.075 146 I CA 0.266 61.608 61.300 0.070 0.000 1.333 146 I CB 0.419 38.492 38.000 0.121 0.000 1.415 146 I HN 0.623 nan 8.210 nan 0.000 0.502 147 E N 5.003 125.187 120.200 -0.026 0.000 2.102 147 E HA 0.057 4.407 4.350 -0.001 0.000 0.190 147 E C -0.039 176.483 176.600 -0.130 0.000 0.971 147 E CA 0.688 57.038 56.400 -0.083 0.000 0.821 147 E CB 0.417 30.038 29.700 -0.133 0.000 0.777 147 E HN 0.456 nan 8.360 nan 0.000 0.460 148 K N 0.987 121.246 120.400 -0.235 0.000 2.422 148 K HA 0.430 4.749 4.320 -0.001 0.000 0.251 148 K C -0.847 175.705 176.600 -0.080 0.000 0.933 148 K CA -0.414 55.705 56.287 -0.280 0.000 0.798 148 K CB 2.231 34.221 32.500 -0.850 0.000 1.238 148 K HN -0.164 nan 8.250 nan 0.000 0.428 149 T N 1.723 116.333 114.554 0.093 0.000 2.848 149 T HA 0.351 4.701 4.350 -0.001 0.000 0.285 149 T C -0.751 174.042 174.700 0.156 0.000 0.995 149 T CA -0.771 61.401 62.100 0.120 0.000 0.970 149 T CB 1.588 70.564 68.868 0.180 0.000 0.976 149 T HN 0.135 nan 8.240 nan 0.000 0.441 150 K N 3.670 124.141 120.400 0.118 0.000 2.535 150 K HA 0.480 4.799 4.320 -0.001 0.000 0.253 150 K C -1.113 175.477 176.600 -0.017 0.000 0.953 150 K CA -0.592 55.757 56.287 0.102 0.000 0.863 150 K CB 1.034 33.602 32.500 0.114 0.000 1.111 150 K HN 0.638 nan 8.250 nan 0.000 0.431 151 I N 3.010 123.574 120.570 -0.011 0.000 2.321 151 I HA 0.447 4.617 4.170 -0.001 0.000 0.291 151 I C 0.747 176.860 176.117 -0.007 0.000 0.998 151 I CA -0.136 61.153 61.300 -0.018 0.000 1.227 151 I CB 1.283 39.279 38.000 -0.007 0.000 1.368 151 I HN 0.800 nan 8.210 nan 0.000 0.466 152 G N 6.675 115.475 108.800 0.000 0.000 2.541 152 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.686 152 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.686 152 G C -3.152 171.749 174.900 0.002 0.000 1.286 152 G CA -1.232 43.868 45.100 0.001 0.000 0.894 152 G HN 0.392 nan 8.290 nan 0.000 0.575 156 A N 0.248 122.864 122.820 -0.339 0.000 2.024 156 A HA -0.043 4.276 4.320 -0.001 0.000 0.220 156 A C 2.050 179.480 177.584 -0.257 0.000 1.164 156 A CA 2.439 54.300 52.037 -0.293 0.000 0.643 156 A CB -0.983 17.951 19.000 -0.110 0.000 0.806 156 A HN 0.925 nan 8.150 nan 0.000 0.451 157 E N -0.060 120.004 120.200 -0.227 0.000 2.076 157 E HA -0.114 4.235 4.350 -0.001 0.000 0.190 157 E C 2.162 178.616 176.600 -0.243 0.000 0.979 157 E CA 1.399 57.693 56.400 -0.176 0.000 0.807 157 E CB -0.280 29.341 29.700 -0.131 0.000 0.761 157 E HN 0.728 nan 8.360 nan 0.000 0.454 158 Q N -0.272 119.317 119.800 -0.351 0.000 2.167 158 Q HA -0.075 4.265 4.340 -0.001 0.000 0.202 158 Q C 2.268 177.864 176.000 -0.672 0.000 0.970 158 Q CA 1.076 56.598 55.803 -0.467 0.000 0.855 158 Q CB -0.055 28.360 28.738 -0.537 0.000 0.911 158 Q HN 0.302 nan 8.270 nan 0.000 0.438 159 L N 0.752 121.503 121.223 -0.787 0.000 2.046 159 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 159 L C 2.555 179.077 176.870 -0.579 0.000 1.077 159 L CA 1.221 55.456 54.840 -1.008 0.000 0.747 159 L CB -0.366 40.649 42.059 -1.740 0.000 0.896 159 L HN 0.158 nan 8.230 nan 0.000 0.432 160 K N -0.038 120.190 120.400 -0.287 0.000 2.057 160 K HA -0.236 4.084 4.320 -0.001 0.000 0.207 160 K C 2.174 178.790 176.600 0.027 0.000 1.049 160 K CA 1.302 57.608 56.287 0.033 0.000 0.931 160 K CB -0.031 32.500 32.500 0.052 0.000 0.714 160 K HN 0.151 nan 8.250 nan 0.000 0.440 161 E N 0.098 120.277 120.200 -0.035 0.000 2.110 161 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 161 E C 1.564 178.273 176.600 0.181 0.000 0.988 161 E CA 1.054 57.478 56.400 0.041 0.000 0.804 161 E CB -0.152 29.549 29.700 0.001 0.000 0.745 161 E HN 0.405 nan 8.360 nan 0.000 0.458 162 W N 1.057 122.301 121.300 -0.094 0.000 2.421 162 W HA -0.044 4.616 4.660 -0.000 0.000 0.270 162 W C 2.260 178.767 176.519 -0.021 0.000 1.233 162 W CA 1.313 58.618 57.345 -0.067 0.000 1.226 162 W CB -0.821 28.570 29.460 -0.114 0.000 1.121 162 W HN 0.065 nan 8.180 nan 0.000 0.579 163 T N -0.321 114.363 114.554 0.217 0.000 3.014 163 T HA -0.036 4.314 4.350 -0.001 0.000 0.263 163 T C 0.612 175.369 174.700 0.095 0.000 1.078 163 T CA 0.626 62.821 62.100 0.158 0.000 1.135 163 T CB 0.181 69.160 68.868 0.185 0.000 0.895 163 T HN 0.064 nan 8.240 nan 0.000 0.480 164 E N 0.000 120.252 120.200 0.087 0.000 2.725 164 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 164 E CA 0.000 56.433 56.400 0.055 0.000 0.976 164 E CB 0.000 29.729 29.700 0.048 0.000 0.812 164 E HN 0.000 nan 8.360 nan 0.000 0.440