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 3bdw_1_A DATA FIRST_RESID 57 DATA SEQUENCE DcCScQEKWV GYRcNcYFIS SEQKTWNESR HLcASQKSSL LQLQNTDELD DATA SEQUENCE FMSSSQQFYW IGLSYSEEHT AWLWENGSAL SQYLFPSFET FNTKNcIAYN DATA SEQUENCE PNGNALDESc EDKNRYIcKQ QLI 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 57 D HA 0.000 nan 4.640 nan 0.000 0.175 57 D C 0.000 176.282 176.300 -0.030 0.000 2.045 57 D CA 0.000 53.982 54.000 -0.031 0.000 0.868 57 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 58 c N -0.382 118.197 118.600 -0.035 0.000 4.912 58 c HA -0.214 4.356 4.570 -0.000 0.000 0.296 58 c C 1.450 175.524 174.090 -0.027 0.000 1.927 58 c CA 0.533 56.842 56.329 -0.033 0.000 1.969 58 c CB -2.529 39.965 42.510 -0.027 0.000 2.397 58 c HN 1.037 nan 8.230 nan 0.000 0.584 59 C N 0.667 119.951 119.300 -0.027 0.000 2.987 59 C HA 0.552 5.012 4.460 -0.000 0.000 0.262 59 C C 1.319 176.290 174.990 -0.032 0.000 1.531 59 C CA 0.120 59.126 59.018 -0.020 0.000 1.571 59 C CB -1.022 26.711 27.740 -0.013 0.000 2.381 59 C HN 0.717 nan 8.230 nan 0.000 0.519 60 S N -0.225 115.446 115.700 -0.049 0.000 3.164 60 S HA 0.359 4.829 4.470 -0.000 0.000 0.198 60 S C 0.653 175.203 174.600 -0.084 0.000 1.108 60 S CA 0.483 58.637 58.200 -0.078 0.000 1.501 60 S CB 0.165 63.302 63.200 -0.104 0.000 0.788 60 S HN 0.873 nan 8.310 nan 0.000 0.552 61 c N 1.975 120.483 118.600 -0.153 0.000 4.693 61 c HA -0.026 4.544 4.570 -0.000 0.000 0.311 61 c C 0.349 174.340 174.090 -0.165 0.000 1.174 61 c CA -0.104 56.131 56.329 -0.157 0.000 2.358 61 c CB -3.085 39.443 42.510 0.029 0.000 1.184 61 c HN 0.872 nan 8.230 nan 0.000 0.736 62 Q N 0.230 119.847 119.800 -0.304 0.000 1.341 62 Q HA -0.259 4.081 4.340 -0.000 0.000 0.428 62 Q C 0.314 176.311 176.000 -0.005 0.000 0.983 62 Q CA 2.117 57.803 55.803 -0.194 0.000 0.569 62 Q CB -0.568 27.974 28.738 -0.326 0.000 4.882 62 Q HN 1.073 nan 8.270 nan 0.000 0.593 63 E N 0.758 121.007 120.200 0.082 0.000 2.183 63 E HA 0.532 4.882 4.350 -0.000 0.000 0.271 63 E C -0.615 176.130 176.600 0.241 0.000 0.919 63 E CA -0.579 55.895 56.400 0.124 0.000 0.781 63 E CB 1.537 31.290 29.700 0.087 0.000 1.140 63 E HN 0.499 nan 8.360 nan 0.000 0.402 64 K N 0.884 121.419 120.400 0.224 0.000 3.391 64 K HA -0.149 4.171 4.320 -0.000 0.000 0.307 64 K C -1.085 175.728 176.600 0.355 0.000 1.304 64 K CA 0.852 57.281 56.287 0.237 0.000 0.904 64 K CB -1.401 31.216 32.500 0.194 0.000 1.293 64 K HN 0.529 nan 8.250 nan 0.000 0.470 65 W N 1.007 122.381 121.300 0.124 0.000 2.359 65 W HA 0.442 5.102 4.660 -0.000 0.000 0.344 65 W C 0.599 177.162 176.519 0.074 0.000 1.170 65 W CA -0.693 56.743 57.345 0.151 0.000 1.296 65 W CB 0.761 30.301 29.460 0.134 0.000 1.197 65 W HN -0.018 nan 8.180 nan 0.000 0.618 66 V N 1.405 121.476 119.914 0.261 0.000 2.435 66 V HA 0.921 5.041 4.120 -0.000 0.000 0.290 66 V C -0.050 176.137 176.094 0.156 0.000 1.030 66 V CA -0.686 61.669 62.300 0.091 0.000 0.881 66 V CB 0.821 32.571 31.823 -0.121 0.000 0.983 66 V HN 0.629 nan 8.190 nan 0.000 0.445 67 G N 4.694 113.547 108.800 0.089 0.000 2.343 67 G HA2 0.612 4.572 3.960 -0.000 0.000 0.319 67 G HA3 0.612 4.572 3.960 -0.000 0.000 0.319 67 G C -1.579 173.415 174.900 0.156 0.000 1.126 67 G CA -0.547 44.625 45.100 0.120 0.000 0.889 67 G HN 1.325 nan 8.290 nan 0.000 0.457 68 Y N 2.494 122.833 120.300 0.064 0.000 2.333 68 Y HA 0.351 4.901 4.550 -0.000 0.000 0.319 68 Y C 0.436 176.427 175.900 0.152 0.000 1.200 68 Y CA -1.253 56.887 58.100 0.067 0.000 1.084 68 Y CB 1.092 39.542 38.460 -0.017 0.000 1.268 68 Y HN 0.715 nan 8.280 nan 0.000 0.422 69 R N 3.631 123.939 120.500 -0.320 0.000 3.422 69 R HA -0.249 4.091 4.340 -0.000 0.000 0.267 69 R C 0.420 176.655 176.300 -0.109 0.000 1.074 69 R CA 0.964 56.887 56.100 -0.296 0.000 0.718 69 R CB -2.328 27.709 30.300 -0.439 0.000 1.157 69 R HN 1.219 nan 8.270 nan 0.000 0.440 70 c N -0.457 118.107 118.600 -0.060 0.000 4.274 70 c HA -0.209 4.361 4.570 -0.000 0.000 0.297 70 c C 0.337 174.397 174.090 -0.051 0.000 1.446 70 c CA 1.072 57.374 56.329 -0.044 0.000 2.016 70 c CB -1.541 40.940 42.510 -0.049 0.000 1.273 70 c HN 0.664 nan 8.230 nan 0.000 0.782 71 N N -0.719 117.957 118.700 -0.041 0.000 2.453 71 N HA 0.745 5.485 4.740 -0.000 0.000 0.290 71 N C -0.698 174.726 175.510 -0.142 0.000 1.250 71 N CA -0.126 52.839 53.050 -0.141 0.000 0.815 71 N CB 1.437 39.772 38.487 -0.253 0.000 1.381 71 N HN 0.406 nan 8.380 nan 0.000 0.510 72 c N 1.151 119.612 118.600 -0.232 0.000 2.408 72 c HA 0.583 5.153 4.570 -0.000 0.000 0.321 72 c C -0.889 173.190 174.090 -0.019 0.000 1.245 72 c CA -0.811 55.521 56.329 0.005 0.000 1.523 72 c CB -0.745 41.819 42.510 0.090 0.000 2.178 72 c HN 0.575 nan 8.230 nan 0.000 0.488 73 Y N 0.897 121.434 120.300 0.394 0.000 2.446 73 Y HA 0.608 5.158 4.550 -0.000 0.000 0.345 73 Y C -0.363 175.530 175.900 -0.011 0.000 0.984 73 Y CA -0.852 57.396 58.100 0.246 0.000 1.058 73 Y CB 1.423 40.001 38.460 0.196 0.000 1.220 73 Y HN 0.687 nan 8.280 nan 0.000 0.455 74 F N 4.884 124.547 119.950 -0.477 0.000 2.445 74 F HA 0.602 5.128 4.527 -0.000 0.000 0.348 74 F C -1.532 173.990 175.800 -0.464 0.000 1.125 74 F CA -1.042 56.409 58.000 -0.915 0.000 0.983 74 F CB 0.566 38.419 39.000 -1.913 0.000 1.198 74 F HN 0.225 nan 8.300 nan 0.000 0.436 75 I N 5.675 125.753 120.570 -0.820 0.000 2.312 75 I HA 0.221 4.391 4.170 -0.000 0.000 0.290 75 I C 0.384 175.950 176.117 -0.918 0.000 1.008 75 I CA -0.490 60.391 61.300 -0.697 0.000 1.226 75 I CB 0.703 38.427 38.000 -0.461 0.000 1.371 75 I HN 0.635 nan 8.210 nan 0.000 0.468 76 S N 4.208 119.412 115.700 -0.826 0.000 2.592 76 S HA 0.314 4.784 4.470 -0.000 0.000 0.271 76 S C 0.806 175.209 174.600 -0.329 0.000 1.326 76 S CA -0.375 57.361 58.200 -0.775 0.000 1.024 76 S CB 1.396 63.971 63.200 -1.041 0.000 0.921 76 S HN 0.561 nan 8.310 nan 0.000 0.527 77 S N 0.432 115.992 115.700 -0.233 0.000 2.497 77 S HA 0.189 4.659 4.470 -0.000 0.000 0.221 77 S C 0.552 175.130 174.600 -0.037 0.000 1.037 77 S CA -0.264 57.875 58.200 -0.102 0.000 0.920 77 S CB -0.182 62.972 63.200 -0.077 0.000 0.800 77 S HN 0.869 nan 8.310 nan 0.000 0.505 78 E N 1.805 122.007 120.200 0.004 0.000 2.354 78 E HA 0.153 4.503 4.350 -0.000 0.000 0.269 78 E C -0.769 175.931 176.600 0.167 0.000 1.036 78 E CA -0.033 56.432 56.400 0.109 0.000 0.876 78 E CB 0.499 30.320 29.700 0.202 0.000 1.009 78 E HN 0.290 nan 8.360 nan 0.000 0.416 79 Q N 3.146 123.048 119.800 0.170 0.000 2.322 79 Q HA 0.359 4.699 4.340 -0.000 0.000 0.265 79 Q C -0.773 175.382 176.000 0.257 0.000 0.985 79 Q CA -0.723 55.201 55.803 0.200 0.000 0.849 79 Q CB 1.690 30.486 28.738 0.098 0.000 1.274 79 Q HN 0.214 nan 8.270 nan 0.000 0.449 80 K N 1.042 121.660 120.400 0.363 0.000 2.466 80 K HA 0.467 4.787 4.320 -0.000 0.000 0.260 80 K C -0.271 176.567 176.600 0.396 0.000 1.011 80 K CA -0.828 55.639 56.287 0.300 0.000 0.871 80 K CB 1.727 34.348 32.500 0.201 0.000 1.404 80 K HN 0.434 nan 8.250 nan 0.000 0.450 81 T N 0.426 115.134 114.554 0.257 0.000 2.802 81 T HA -0.013 4.337 4.350 -0.000 0.000 0.305 81 T C 0.945 175.646 174.700 0.003 0.000 1.053 81 T CA 0.198 62.440 62.100 0.237 0.000 1.058 81 T CB 0.219 69.166 68.868 0.132 0.000 0.988 81 T HN 0.577 nan 8.240 nan 0.000 0.539 82 W N 2.434 123.393 121.300 -0.567 0.000 2.355 82 W HA -0.139 4.521 4.660 -0.000 0.000 0.309 82 W C 2.162 178.405 176.519 -0.461 0.000 1.206 82 W CA 1.381 58.112 57.345 -1.024 0.000 1.284 82 W CB -0.472 28.200 29.460 -1.314 0.000 1.145 82 W HN 0.736 nan 8.180 nan 0.000 0.502 83 N N 0.130 118.737 118.700 -0.155 0.000 2.120 83 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 83 N C 1.576 176.926 175.510 -0.267 0.000 1.024 83 N CA 2.060 54.950 53.050 -0.266 0.000 0.852 83 N CB -0.328 38.188 38.487 0.048 0.000 1.003 83 N HN 0.295 nan 8.380 nan 0.000 0.424 84 E N -0.529 119.609 120.200 -0.103 0.000 2.110 84 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 84 E C 1.770 178.226 176.600 -0.241 0.000 0.988 84 E CA 1.030 57.400 56.400 -0.051 0.000 0.804 84 E CB 0.007 29.710 29.700 0.005 0.000 0.745 84 E HN 0.272 nan 8.360 nan 0.000 0.458 85 S N 0.630 116.089 115.700 -0.401 0.000 2.368 85 S HA -0.163 4.307 4.470 -0.000 0.000 0.224 85 S C 1.875 176.122 174.600 -0.587 0.000 1.029 85 S CA 0.922 58.706 58.200 -0.693 0.000 0.988 85 S CB -0.168 62.748 63.200 -0.473 0.000 0.838 85 S HN 0.213 nan 8.310 nan 0.000 0.462 86 R N 0.440 120.533 120.500 -0.680 0.000 2.105 86 R HA -0.141 4.199 4.340 -0.000 0.000 0.239 86 R C 2.052 178.069 176.300 -0.471 0.000 1.135 86 R CA 1.482 57.166 56.100 -0.694 0.000 0.967 86 R CB -0.220 29.437 30.300 -1.072 0.000 0.861 86 R HN 0.469 nan 8.270 nan 0.000 0.442 87 H N 0.066 118.984 119.070 -0.254 0.000 2.415 87 H HA -0.018 4.538 4.556 -0.000 0.000 0.297 87 H C 2.203 177.457 175.328 -0.123 0.000 1.048 87 H CA 1.187 57.144 56.048 -0.152 0.000 1.365 87 H CB -0.081 29.610 29.762 -0.119 0.000 1.421 87 H HN 0.202 nan 8.280 nan 0.000 0.533 88 L N -0.066 121.122 121.223 -0.058 0.000 2.012 88 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 88 L C 2.819 179.681 176.870 -0.013 0.000 1.073 88 L CA 1.150 55.956 54.840 -0.055 0.000 0.748 88 L CB -0.480 41.497 42.059 -0.138 0.000 0.891 88 L HN 0.255 nan 8.230 nan 0.000 0.431 89 c N -0.414 118.166 118.600 -0.033 0.000 2.413 89 c HA -0.171 4.398 4.570 -0.000 0.000 0.276 89 c C 3.139 177.264 174.090 0.058 0.000 1.248 89 c CA 0.660 57.034 56.329 0.075 0.000 1.742 89 c CB -1.200 41.358 42.510 0.081 0.000 2.017 89 c HN 0.631 nan 8.230 nan 0.000 0.481 90 A N 1.195 124.019 122.820 0.008 0.000 1.972 90 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 90 A C 2.293 179.893 177.584 0.027 0.000 1.169 90 A CA 2.278 54.328 52.037 0.021 0.000 0.635 90 A CB -0.814 18.202 19.000 0.027 0.000 0.810 90 A HN 0.728 nan 8.150 nan 0.000 0.446 91 S N -0.983 114.735 115.700 0.029 0.000 2.447 91 S HA -0.112 4.358 4.470 -0.000 0.000 0.233 91 S C 1.405 176.012 174.600 0.012 0.000 1.006 91 S CA 1.108 59.319 58.200 0.018 0.000 0.957 91 S CB -0.219 62.991 63.200 0.017 0.000 0.773 91 S HN 0.553 nan 8.310 nan 0.000 0.507 92 Q N 0.946 120.766 119.800 0.034 0.000 2.280 92 Q HA 0.269 4.609 4.340 -0.000 0.000 0.202 92 Q C -0.417 175.567 176.000 -0.025 0.000 0.903 92 Q CA 0.080 55.901 55.803 0.031 0.000 0.948 92 Q CB -0.172 28.675 28.738 0.182 0.000 1.058 92 Q HN 0.685 nan 8.270 nan 0.000 0.493 93 K N 0.822 121.214 120.400 -0.013 0.000 3.244 93 K HA -0.156 4.164 4.320 -0.000 0.000 0.270 93 K C -0.395 176.191 176.600 -0.024 0.000 1.016 93 K CA 0.722 56.989 56.287 -0.033 0.000 0.754 93 K CB -1.953 30.504 32.500 -0.073 0.000 1.326 93 K HN 0.463 nan 8.250 nan 0.000 0.465 94 S N -2.450 113.276 115.700 0.043 0.000 2.705 94 S HA 0.745 5.215 4.470 -0.000 0.000 0.280 94 S C -0.510 174.145 174.600 0.091 0.000 1.174 94 S CA -0.958 57.295 58.200 0.089 0.000 0.823 94 S CB 2.359 65.704 63.200 0.241 0.000 1.162 94 S HN 0.026 nan 8.310 nan 0.000 0.487 95 S N 0.414 116.174 115.700 0.100 0.000 2.621 95 S HA 0.650 5.120 4.470 -0.000 0.000 0.302 95 S C -0.729 173.945 174.600 0.123 0.000 1.093 95 S CA -0.642 57.607 58.200 0.082 0.000 1.017 95 S CB 1.018 64.260 63.200 0.070 0.000 1.077 95 S HN 0.695 nan 8.310 nan 0.000 0.517 96 L N 2.605 123.885 121.223 0.094 0.000 2.490 96 L HA 0.245 4.585 4.340 -0.000 0.000 0.274 96 L C -0.181 176.819 176.870 0.216 0.000 1.201 96 L CA -0.314 54.617 54.840 0.152 0.000 0.869 96 L CB -0.170 41.919 42.059 0.051 0.000 1.123 96 L HN 0.633 nan 8.230 nan 0.000 0.484 97 L N 4.826 126.202 121.223 0.256 0.000 2.737 97 L HA -0.089 4.251 4.340 -0.000 0.000 0.279 97 L C 0.235 177.162 176.870 0.096 0.000 1.200 97 L CA 1.054 56.018 54.840 0.206 0.000 0.952 97 L CB -0.260 41.949 42.059 0.250 0.000 1.240 97 L HN 0.805 nan 8.230 nan 0.000 0.486 98 Q N 5.404 125.103 119.800 -0.168 0.000 2.322 98 Q HA 0.358 4.698 4.340 -0.000 0.000 0.256 98 Q C -1.187 174.330 176.000 -0.805 0.000 0.960 98 Q CA -0.535 54.753 55.803 -0.859 0.000 0.934 98 Q CB 0.834 29.152 28.738 -0.700 0.000 1.200 98 Q HN 0.770 nan 8.270 nan 0.000 0.435 99 L N 4.850 125.424 121.223 -1.083 0.000 2.260 99 L HA 0.160 4.499 4.340 -0.000 0.000 0.289 99 L C 0.907 177.545 176.870 -0.386 0.000 1.057 99 L CA -0.244 54.334 54.840 -0.437 0.000 0.811 99 L CB 1.319 43.271 42.059 -0.178 0.000 1.184 99 L HN 0.812 nan 8.230 nan 0.000 0.429 100 Q N 2.592 122.254 119.800 -0.231 0.000 2.339 100 Q HA 0.072 4.412 4.340 -0.000 0.000 0.205 100 Q C -0.386 175.567 176.000 -0.079 0.000 0.925 100 Q CA 0.442 56.160 55.803 -0.142 0.000 0.898 100 Q CB 0.477 29.152 28.738 -0.105 0.000 1.013 100 Q HN 0.850 nan 8.270 nan 0.000 0.504 101 N N -2.494 116.163 118.700 -0.073 0.000 3.348 101 N HA 0.002 4.742 4.740 -0.000 0.000 0.233 101 N C 0.216 175.710 175.510 -0.027 0.000 1.440 101 N CA 0.104 53.122 53.050 -0.054 0.000 0.887 101 N CB 0.225 38.699 38.487 -0.021 0.000 1.410 101 N HN -0.158 nan 8.380 nan 0.000 0.502 102 T N -4.089 110.466 114.554 0.003 0.000 2.915 102 T HA -0.081 4.269 4.350 -0.000 0.000 0.269 102 T C 0.583 175.322 174.700 0.065 0.000 1.071 102 T CA 1.402 63.547 62.100 0.074 0.000 1.132 102 T CB -0.511 68.431 68.868 0.124 0.000 0.878 102 T HN 0.475 nan 8.240 nan 0.000 0.479 103 D N 1.412 121.844 120.400 0.053 0.000 2.309 103 D HA -0.056 4.584 4.640 -0.000 0.000 0.212 103 D C 1.896 178.274 176.300 0.131 0.000 0.968 103 D CA 0.705 54.749 54.000 0.074 0.000 0.882 103 D CB -0.353 40.490 40.800 0.071 0.000 0.918 103 D HN 0.683 nan 8.370 nan 0.000 0.503 104 E N 0.136 120.399 120.200 0.106 0.000 2.118 104 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 104 E C 0.853 177.543 176.600 0.150 0.000 0.992 104 E CA 0.714 57.212 56.400 0.164 0.000 0.804 104 E CB 0.093 29.853 29.700 0.101 0.000 0.741 104 E HN 0.257 nan 8.360 nan 0.000 0.458 105 L N 1.051 122.218 121.223 -0.092 0.000 3.034 105 L HA 0.151 4.491 4.340 -0.000 0.000 0.245 105 L C 0.774 177.318 176.870 -0.544 0.000 1.295 105 L CA -0.476 54.041 54.840 -0.537 0.000 1.068 105 L CB 0.311 42.071 42.059 -0.498 0.000 1.426 105 L HN 0.057 nan 8.230 nan 0.000 0.531 106 D N 1.768 122.036 120.400 -0.220 0.000 2.116 106 D HA -0.272 4.368 4.640 -0.000 0.000 0.193 106 D C 2.033 178.159 176.300 -0.289 0.000 0.998 106 D CA 1.857 55.765 54.000 -0.154 0.000 0.836 106 D CB 0.025 40.854 40.800 0.048 0.000 0.951 106 D HN 0.454 nan 8.370 nan 0.000 0.449 107 F N -0.472 119.247 119.950 -0.385 0.000 2.287 107 F HA -0.072 4.455 4.527 -0.000 0.000 0.301 107 F C 1.850 177.492 175.800 -0.263 0.000 1.069 107 F CA 0.698 58.459 58.000 -0.398 0.000 1.372 107 F CB -0.671 37.951 39.000 -0.630 0.000 1.056 107 F HN -0.010 nan 8.300 nan 0.000 0.523 108 M N 1.004 120.114 119.600 -0.816 0.000 2.589 108 M HA 0.176 4.656 4.480 -0.000 0.000 0.344 108 M C 1.385 177.462 176.300 -0.372 0.000 1.168 108 M CA 0.176 55.135 55.300 -0.569 0.000 0.956 108 M CB -0.067 32.010 32.600 -0.873 0.000 1.370 108 M HN 0.248 nan 8.290 nan 0.000 0.518 109 S N -1.122 114.405 115.700 -0.288 0.000 2.481 109 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 109 S C 1.681 176.184 174.600 -0.161 0.000 0.996 109 S CA 1.163 59.240 58.200 -0.204 0.000 0.942 109 S CB -0.540 62.574 63.200 -0.144 0.000 0.768 109 S HN 0.654 nan 8.310 nan 0.000 0.520 110 S N 1.052 116.667 115.700 -0.143 0.000 2.496 110 S HA 0.131 4.601 4.470 -0.000 0.000 0.224 110 S C 0.917 175.443 174.600 -0.123 0.000 0.996 110 S CA 0.232 58.364 58.200 -0.113 0.000 0.927 110 S CB -0.632 62.517 63.200 -0.085 0.000 0.774 110 S HN 0.480 nan 8.310 nan 0.000 0.524 111 S N 1.976 117.591 115.700 -0.142 0.000 2.558 111 S HA 0.074 4.544 4.470 -0.000 0.000 0.288 111 S C 0.245 174.740 174.600 -0.176 0.000 1.318 111 S CA -0.365 57.758 58.200 -0.129 0.000 1.056 111 S CB 0.398 63.545 63.200 -0.089 0.000 0.853 111 S HN 0.602 nan 8.310 nan 0.000 0.505 112 Q N 2.733 122.435 119.800 -0.164 0.000 2.263 112 Q HA 0.408 4.748 4.340 -0.000 0.000 0.337 112 Q C -0.656 175.207 176.000 -0.227 0.000 0.906 112 Q CA -0.268 55.410 55.803 -0.207 0.000 1.124 112 Q CB 0.315 28.975 28.738 -0.129 0.000 1.255 112 Q HN 0.553 nan 8.270 nan 0.000 0.435 113 Q N 0.587 120.215 119.800 -0.287 0.000 2.309 113 Q HA 0.465 4.805 4.340 -0.000 0.000 0.264 113 Q C -0.925 174.743 176.000 -0.553 0.000 1.008 113 Q CA -0.624 54.956 55.803 -0.372 0.000 0.853 113 Q CB 1.577 30.031 28.738 -0.475 0.000 1.314 113 Q HN 0.306 nan 8.270 nan 0.000 0.448 114 F N 1.416 121.098 119.950 -0.447 0.000 2.394 114 F HA 0.362 4.889 4.527 0.000 0.000 0.340 114 F C -0.417 175.063 175.800 -0.533 0.000 1.105 114 F CA -0.318 57.467 58.000 -0.360 0.000 1.124 114 F CB 0.767 39.583 39.000 -0.307 0.000 1.145 114 F HN 0.371 nan 8.300 nan 0.000 0.505 115 Y N 0.657 121.000 120.300 0.073 0.000 2.391 115 Y HA 0.258 4.808 4.550 0.000 0.000 0.341 115 Y C -0.642 175.412 175.900 0.257 0.000 0.965 115 Y CA -1.570 56.595 58.100 0.108 0.000 1.067 115 Y CB 1.023 39.556 38.460 0.123 0.000 1.199 115 Y HN 0.549 nan 8.280 nan 0.000 0.450 116 W N 5.822 127.370 121.300 0.414 0.000 2.343 116 W HA 0.249 4.909 4.660 -0.000 0.000 0.337 116 W C 0.291 177.074 176.519 0.440 0.000 1.320 116 W CA -0.227 57.373 57.345 0.424 0.000 1.290 116 W CB 0.286 29.991 29.460 0.408 0.000 1.206 116 W HN 0.370 nan 8.180 nan 0.000 0.565 117 I N 0.119 121.147 120.570 0.763 0.000 3.133 117 I HA 0.748 4.918 4.170 -0.000 0.000 0.311 117 I C 1.025 177.560 176.117 0.696 0.000 1.072 117 I CA -1.297 60.382 61.300 0.631 0.000 1.015 117 I CB 1.531 39.884 38.000 0.589 0.000 1.233 117 I HN 0.470 nan 8.210 nan 0.000 0.473 118 G N 2.069 111.284 108.800 0.692 0.000 3.332 118 G HA2 0.296 4.256 3.960 -0.000 0.000 0.242 118 G HA3 0.296 4.256 3.960 -0.000 0.000 0.242 118 G C -0.264 175.092 174.900 0.759 0.000 1.276 118 G CA 0.039 45.545 45.100 0.677 0.000 0.988 118 G HN 0.357 nan 8.290 nan 0.000 0.517 119 L N 2.245 123.814 121.223 0.577 0.000 2.272 119 L HA 0.662 5.002 4.340 -0.000 0.000 0.289 119 L C -0.048 176.979 176.870 0.262 0.000 1.032 119 L CA -0.584 54.363 54.840 0.178 0.000 0.810 119 L CB 1.611 43.561 42.059 -0.182 0.000 1.205 119 L HN 0.084 nan 8.230 nan 0.000 0.422 120 S N 3.145 118.987 115.700 0.236 0.000 2.569 120 S HA 0.497 4.967 4.470 -0.000 0.000 0.280 120 S C -0.872 173.737 174.600 0.015 0.000 1.111 120 S CA -0.768 57.492 58.200 0.099 0.000 0.887 120 S CB 1.001 64.091 63.200 -0.183 0.000 1.095 120 S HN 0.432 nan 8.310 nan 0.000 0.476 121 Y N 1.709 121.695 120.300 -0.524 0.000 2.346 121 Y HA 0.522 5.072 4.550 -0.000 0.000 0.330 121 Y C 0.429 176.094 175.900 -0.391 0.000 1.178 121 Y CA 0.291 57.888 58.100 -0.838 0.000 1.331 121 Y CB 1.114 38.804 38.460 -1.283 0.000 1.253 121 Y HN 0.824 nan 8.280 nan 0.000 0.529 122 S N 5.250 120.456 115.700 -0.824 0.000 2.566 122 S HA 0.242 4.712 4.470 -0.000 0.000 0.324 122 S C 0.607 174.840 174.600 -0.611 0.000 1.081 122 S CA -0.751 57.175 58.200 -0.456 0.000 1.105 122 S CB 0.461 63.574 63.200 -0.146 0.000 0.981 122 S HN 0.860 nan 8.310 nan 0.000 0.464 123 E N 3.069 123.103 120.200 -0.277 0.000 2.097 123 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 123 E C 1.492 177.996 176.600 -0.160 0.000 1.000 123 E CA 1.148 57.473 56.400 -0.125 0.000 0.804 123 E CB 0.006 29.692 29.700 -0.024 0.000 0.740 123 E HN 0.723 nan 8.360 nan 0.000 0.454 124 E N 0.292 120.387 120.200 -0.174 0.000 2.058 124 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 124 E C 1.726 178.127 176.600 -0.332 0.000 0.997 124 E CA 1.247 57.496 56.400 -0.252 0.000 0.801 124 E CB -0.241 29.261 29.700 -0.330 0.000 0.746 124 E HN 0.474 nan 8.360 nan 0.000 0.450 125 H N -0.896 118.059 119.070 -0.191 0.000 2.539 125 H HA 0.082 4.638 4.556 0.000 0.000 0.269 125 H C 0.242 175.453 175.328 -0.195 0.000 0.980 125 H CA 0.942 56.890 56.048 -0.166 0.000 1.152 125 H CB 0.225 29.890 29.762 -0.163 0.000 1.407 125 H HN 0.075 nan 8.280 nan 0.000 0.564 126 T N -1.179 113.261 114.554 -0.190 0.000 4.040 126 T HA -0.222 4.127 4.350 -0.000 0.000 0.341 126 T C 0.351 174.957 174.700 -0.156 0.000 0.758 126 T CA 0.539 62.557 62.100 -0.138 0.000 1.893 126 T CB -2.213 66.666 68.868 0.018 0.000 1.886 126 T HN 0.628 nan 8.240 nan 0.000 0.833 127 A N -0.791 121.740 122.820 -0.481 0.000 2.594 127 A HA 0.705 5.025 4.320 -0.000 0.000 0.291 127 A C -1.212 176.145 177.584 -0.378 0.000 1.105 127 A CA -1.323 50.610 52.037 -0.173 0.000 0.694 127 A CB 0.888 19.889 19.000 0.002 0.000 1.291 127 A HN 0.329 nan 8.150 nan 0.000 0.410 128 W N 0.718 122.040 121.300 0.037 0.000 2.316 128 W HA 0.627 5.287 4.660 -0.000 0.000 0.311 128 W C -0.215 176.203 176.519 -0.167 0.000 1.217 128 W CA 0.065 57.418 57.345 0.014 0.000 1.199 128 W CB 0.926 30.481 29.460 0.158 0.000 1.202 128 W HN 0.477 nan 8.180 nan 0.000 0.528 129 L N 1.965 123.177 121.223 -0.018 0.000 2.371 129 L HA 0.555 4.895 4.340 -0.000 0.000 0.262 129 L C -0.432 176.366 176.870 -0.120 0.000 1.006 129 L CA -1.223 53.541 54.840 -0.128 0.000 0.818 129 L CB 1.405 43.392 42.059 -0.120 0.000 1.354 129 L HN 0.428 nan 8.230 nan 0.000 0.415 130 W N 0.376 121.757 121.300 0.136 0.000 2.086 130 W HA 0.224 4.884 4.660 0.000 0.000 0.355 130 W C 1.430 178.026 176.519 0.128 0.000 1.313 130 W CA -0.309 57.128 57.345 0.155 0.000 1.358 130 W CB 0.434 29.966 29.460 0.120 0.000 1.166 130 W HN 0.539 nan 8.180 nan 0.000 0.630 131 E N 0.318 120.776 120.200 0.430 0.000 2.265 131 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 131 E C 1.537 178.247 176.600 0.183 0.000 0.996 131 E CA 1.429 57.986 56.400 0.261 0.000 0.832 131 E CB -0.277 29.548 29.700 0.208 0.000 0.756 131 E HN 0.605 nan 8.360 nan 0.000 0.491 132 N N -0.987 117.831 118.700 0.196 0.000 2.494 132 N HA -0.039 4.701 4.740 -0.000 0.000 0.182 132 N C 1.402 176.975 175.510 0.106 0.000 1.076 132 N CA 0.654 53.779 53.050 0.125 0.000 0.908 132 N CB 0.478 39.024 38.487 0.098 0.000 0.967 132 N HN 0.107 nan 8.380 nan 0.000 0.449 133 G N 0.368 109.242 108.800 0.125 0.000 2.238 133 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 133 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 133 G C 0.146 175.064 174.900 0.029 0.000 0.996 133 G CA 0.132 45.257 45.100 0.042 0.000 0.632 133 G HN 0.633 nan 8.290 nan 0.000 0.503 134 S N 0.668 116.444 115.700 0.127 0.000 2.572 134 S HA 0.695 5.165 4.470 -0.000 0.000 0.279 134 S C 0.727 175.432 174.600 0.175 0.000 1.341 134 S CA 0.444 58.731 58.200 0.145 0.000 1.043 134 S CB 1.855 65.163 63.200 0.181 0.000 0.887 134 S HN 1.869 nan 8.310 nan 0.000 0.516 135 A N 1.689 124.565 122.820 0.094 0.000 2.332 135 A HA 0.560 4.880 4.320 -0.000 0.000 0.258 135 A C -0.079 177.551 177.584 0.076 0.000 1.087 135 A CA -0.733 51.321 52.037 0.029 0.000 0.802 135 A CB 0.056 19.055 19.000 -0.003 0.000 1.042 135 A HN 0.937 nan 8.150 nan 0.000 0.489 136 L N 1.385 122.579 121.223 -0.049 0.000 2.349 136 L HA 0.403 4.743 4.340 -0.000 0.000 0.275 136 L C 0.800 177.606 176.870 -0.107 0.000 1.115 136 L CA 0.468 55.267 54.840 -0.069 0.000 0.820 136 L CB 1.177 43.137 42.059 -0.166 0.000 1.135 136 L HN 0.692 nan 8.230 nan 0.000 0.445 137 S N 2.772 118.416 115.700 -0.094 0.000 2.576 137 S HA 0.102 4.572 4.470 -0.000 0.000 0.276 137 S C 0.928 175.275 174.600 -0.421 0.000 1.339 137 S CA -0.089 57.991 58.200 -0.201 0.000 1.039 137 S CB 0.769 63.903 63.200 -0.111 0.000 0.902 137 S HN 0.863 nan 8.310 nan 0.000 0.516 138 Q N 2.293 121.761 119.800 -0.552 0.000 2.119 138 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 138 Q C 0.981 176.682 176.000 -0.498 0.000 0.972 138 Q CA 1.621 56.967 55.803 -0.763 0.000 0.847 138 Q CB -0.209 28.176 28.738 -0.588 0.000 0.903 138 Q HN 0.918 nan 8.270 nan 0.000 0.433 139 Y N 0.348 120.536 120.300 -0.185 0.000 2.516 139 Y HA -0.079 4.471 4.550 -0.000 0.000 0.291 139 Y C 1.924 177.737 175.900 -0.145 0.000 1.131 139 Y CA 0.148 58.182 58.100 -0.109 0.000 1.281 139 Y CB -0.392 38.029 38.460 -0.065 0.000 1.013 139 Y HN 0.133 nan 8.280 nan 0.000 0.554 140 L N -0.932 120.206 121.223 -0.141 0.000 1.970 140 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 140 L C -0.189 176.449 176.870 -0.386 0.000 1.071 140 L CA 1.698 56.329 54.840 -0.349 0.000 0.751 140 L CB -0.187 41.525 42.059 -0.578 0.000 0.889 140 L HN 0.051 nan 8.230 nan 0.000 0.432 141 F N -0.405 119.543 119.950 -0.004 0.000 2.403 141 F HA 0.355 4.882 4.527 0.000 0.000 0.355 141 F C -1.643 174.170 175.800 0.022 0.000 1.119 141 F CA -2.651 55.384 58.000 0.058 0.000 1.007 141 F CB 0.450 39.521 39.000 0.118 0.000 1.194 141 F HN -0.094 nan 8.300 nan 0.000 0.443 142 P HA -0.060 nan 4.420 nan 0.000 0.224 142 P C 1.243 178.660 177.300 0.195 0.000 1.157 142 P CA 0.950 64.189 63.100 0.232 0.000 0.799 142 P CB 0.132 31.940 31.700 0.179 0.000 0.809 143 S N -0.164 115.586 115.700 0.084 0.000 2.603 143 S HA -0.126 4.344 4.470 -0.000 0.000 0.229 143 S C 1.589 175.920 174.600 -0.448 0.000 0.972 143 S CA 0.339 58.489 58.200 -0.084 0.000 0.935 143 S CB -1.757 61.453 63.200 0.018 0.000 0.769 143 S HN 0.204 nan 8.310 nan 0.000 0.536 144 F N 2.445 121.907 119.950 -0.813 0.000 2.236 144 F HA -0.046 4.481 4.527 0.000 0.000 0.302 144 F C 1.868 177.273 175.800 -0.658 0.000 1.073 144 F CA 0.972 58.137 58.000 -1.392 0.000 1.336 144 F CB -0.921 37.623 39.000 -0.759 0.000 1.040 144 F HN 0.110 nan 8.300 nan 0.000 0.507 145 E N 0.627 120.139 120.200 -1.146 0.000 2.086 145 E HA -0.256 4.094 4.350 -0.000 0.000 0.200 145 E C 2.154 178.547 176.600 -0.345 0.000 1.012 145 E CA 2.670 58.621 56.400 -0.748 0.000 0.812 145 E CB -0.616 28.785 29.700 -0.498 0.000 0.743 145 E HN 0.675 nan 8.360 nan 0.000 0.453 146 T N -1.361 113.036 114.554 -0.262 0.000 3.129 146 T HA 0.046 4.396 4.350 -0.000 0.000 0.251 146 T C 0.596 175.352 174.700 0.093 0.000 1.117 146 T CA -0.342 61.714 62.100 -0.073 0.000 1.034 146 T CB -0.255 68.591 68.868 -0.037 0.000 0.968 146 T HN -0.186 nan 8.240 nan 0.000 0.526 147 F N 3.448 123.366 119.950 -0.054 0.000 2.578 147 F HA 0.244 4.770 4.527 -0.000 0.000 0.376 147 F C 0.968 176.843 175.800 0.125 0.000 1.085 147 F CA -1.838 56.141 58.000 -0.035 0.000 1.260 147 F CB -0.589 38.242 39.000 -0.283 0.000 1.095 147 F HN 0.263 nan 8.300 nan 0.000 0.573 148 N N 1.440 120.300 118.700 0.267 0.000 2.431 148 N HA 0.006 4.746 4.740 -0.000 0.000 0.265 148 N C 1.180 176.801 175.510 0.184 0.000 1.184 148 N CA 0.102 53.240 53.050 0.146 0.000 0.943 148 N CB 0.678 39.203 38.487 0.063 0.000 1.080 148 N HN 0.718 nan 8.380 nan 0.000 0.477 149 T N 1.259 115.778 114.554 -0.058 0.000 2.977 149 T HA -0.072 4.278 4.350 -0.000 0.000 0.271 149 T C 1.233 175.747 174.700 -0.311 0.000 1.105 149 T CA 0.800 62.613 62.100 -0.478 0.000 1.116 149 T CB -0.017 68.198 68.868 -1.088 0.000 0.878 149 T HN 0.425 nan 8.240 nan 0.000 0.509 150 K N 1.134 121.450 120.400 -0.140 0.000 2.459 150 K HA 0.212 4.532 4.320 -0.000 0.000 0.193 150 K C 0.157 176.717 176.600 -0.067 0.000 1.030 150 K CA 0.081 56.309 56.287 -0.099 0.000 1.026 150 K CB -0.143 32.316 32.500 -0.068 0.000 0.809 150 K HN 0.414 nan 8.250 nan 0.000 0.504 151 N N 0.078 118.783 118.700 0.010 0.000 2.482 151 N HA 0.139 4.879 4.740 -0.000 0.000 0.279 151 N C -0.366 175.143 175.510 -0.003 0.000 1.182 151 N CA -0.455 52.602 53.050 0.012 0.000 0.969 151 N CB 0.933 39.440 38.487 0.033 0.000 1.201 151 N HN -0.108 nan 8.380 nan 0.000 0.523 152 c N 0.489 119.013 118.600 -0.126 0.000 2.335 152 c HA 0.540 5.110 4.570 -0.000 0.000 0.363 152 c C 0.124 174.237 174.090 0.039 0.000 1.198 152 c CA -0.739 55.420 56.329 -0.283 0.000 2.279 152 c CB 0.412 42.350 42.510 -0.953 0.000 2.334 152 c HN 0.463 nan 8.230 nan 0.000 0.559 153 I N 2.318 122.912 120.570 0.039 0.000 2.336 153 I HA 0.476 4.646 4.170 -0.000 0.000 0.292 153 I C 0.538 176.860 176.117 0.341 0.000 0.991 153 I CA -0.095 61.171 61.300 -0.057 0.000 1.227 153 I CB 0.231 38.012 38.000 -0.364 0.000 1.366 153 I HN 0.769 nan 8.210 nan 0.000 0.466 154 A N 6.702 129.611 122.820 0.149 0.000 2.306 154 A HA 0.719 5.039 4.320 -0.000 0.000 0.330 154 A C -1.489 176.280 177.584 0.309 0.000 1.146 154 A CA -0.394 51.744 52.037 0.168 0.000 0.827 154 A CB 1.343 20.226 19.000 -0.196 0.000 1.178 154 A HN 0.633 nan 8.150 nan 0.000 0.490 155 Y N 1.741 122.196 120.300 0.258 0.000 2.470 155 Y HA 0.441 4.991 4.550 -0.000 0.000 0.341 155 Y C -0.827 175.099 175.900 0.044 0.000 1.021 155 Y CA -1.048 57.168 58.100 0.193 0.000 1.025 155 Y CB 1.708 40.300 38.460 0.221 0.000 1.266 155 Y HN 0.690 nan 8.280 nan 0.000 0.448 156 N N 7.132 125.284 118.700 -0.913 0.000 2.425 156 N HA 0.314 5.054 4.740 -0.000 0.000 0.268 156 N C -2.314 172.548 175.510 -1.079 0.000 0.991 156 N CA -2.232 50.194 53.050 -1.041 0.000 0.931 156 N CB 2.391 40.056 38.487 -1.371 0.000 1.130 156 N HN 0.421 nan 8.380 nan 0.000 0.493 157 P HA -0.113 nan 4.420 nan 0.000 0.221 157 P C 0.736 177.840 177.300 -0.327 0.000 1.141 157 P CA 0.897 63.760 63.100 -0.396 0.000 0.794 157 P CB 0.366 31.897 31.700 -0.281 0.000 0.764 158 N N -0.753 117.730 118.700 -0.363 0.000 2.111 158 N HA -0.177 4.563 4.740 -0.000 0.000 0.197 158 N C 1.628 177.054 175.510 -0.141 0.000 1.011 158 N CA 2.273 55.180 53.050 -0.239 0.000 0.880 158 N CB -0.882 37.452 38.487 -0.255 0.000 1.031 158 N HN 0.312 nan 8.380 nan 0.000 0.444 159 G N -1.877 106.811 108.800 -0.186 0.000 2.273 159 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.162 159 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.162 159 G C -0.221 174.799 174.900 0.200 0.000 1.006 159 G CA -0.186 44.982 45.100 0.113 0.000 0.704 159 G HN 0.408 nan 8.290 nan 0.000 0.487 160 N N 1.269 119.939 118.700 -0.049 0.000 2.422 160 N HA 0.666 5.406 4.740 -0.000 0.000 0.266 160 N C 0.040 175.658 175.510 0.179 0.000 1.007 160 N CA 0.635 53.746 53.050 0.101 0.000 0.941 160 N CB 1.441 39.965 38.487 0.063 0.000 1.115 160 N HN 0.561 nan 8.380 nan 0.000 0.492 161 A N 4.036 127.030 122.820 0.290 0.000 2.312 161 A HA 0.719 5.039 4.320 -0.000 0.000 0.326 161 A C -0.621 177.006 177.584 0.072 0.000 1.172 161 A CA -0.513 51.607 52.037 0.138 0.000 0.821 161 A CB 0.713 19.498 19.000 -0.359 0.000 1.166 161 A HN 0.677 nan 8.150 nan 0.000 0.493 162 L N 2.145 123.329 121.223 -0.064 0.000 2.408 162 L HA 0.361 4.701 4.340 -0.000 0.000 0.268 162 L C -1.014 175.629 176.870 -0.380 0.000 0.986 162 L CA -1.004 53.715 54.840 -0.202 0.000 0.820 162 L CB 2.335 44.220 42.059 -0.290 0.000 1.303 162 L HN 0.859 nan 8.230 nan 0.000 0.411 163 D N 2.269 122.398 120.400 -0.452 0.000 2.264 163 D HA 0.396 5.036 4.640 -0.000 0.000 0.250 163 D C -0.667 175.534 176.300 -0.165 0.000 1.113 163 D CA -0.334 53.417 54.000 -0.415 0.000 0.871 163 D CB 1.928 42.455 40.800 -0.456 0.000 1.167 163 D HN 0.258 nan 8.370 nan 0.000 0.447 164 E N 0.257 120.444 120.200 -0.022 0.000 2.408 164 E HA 0.207 4.557 4.350 -0.000 0.000 0.275 164 E C -0.870 175.845 176.600 0.192 0.000 0.935 164 E CA -0.920 55.514 56.400 0.056 0.000 0.775 164 E CB 1.892 31.589 29.700 -0.005 0.000 1.277 164 E HN 0.449 nan 8.360 nan 0.000 0.455 165 S N 0.352 116.137 115.700 0.141 0.000 2.575 165 S HA -0.043 4.427 4.470 -0.000 0.000 0.295 165 S C 1.179 175.917 174.600 0.231 0.000 1.267 165 S CA -0.323 57.953 58.200 0.127 0.000 1.074 165 S CB -0.098 63.155 63.200 0.089 0.000 0.829 165 S HN 0.597 nan 8.310 nan 0.000 0.497 166 c N 4.344 122.977 118.600 0.055 0.000 2.419 166 c HA 0.022 4.592 4.570 -0.000 0.000 0.283 166 c C 2.234 176.367 174.090 0.072 0.000 1.373 166 c CA 0.085 56.353 56.329 -0.102 0.000 1.781 166 c CB -1.174 41.194 42.510 -0.237 0.000 1.886 166 c HN 0.834 nan 8.230 nan 0.000 0.520 167 E N 1.004 121.280 120.200 0.127 0.000 2.502 167 E HA 0.032 4.382 4.350 -0.000 0.000 0.194 167 E C -0.189 176.545 176.600 0.223 0.000 1.062 167 E CA 0.508 56.998 56.400 0.150 0.000 0.867 167 E CB -0.357 29.400 29.700 0.095 0.000 0.888 167 E HN 0.649 nan 8.360 nan 0.000 0.510 168 D N 1.527 122.129 120.400 0.337 0.000 2.372 168 D HA 0.079 4.719 4.640 -0.000 0.000 0.243 168 D C 0.255 176.820 176.300 0.442 0.000 1.121 168 D CA 0.293 54.485 54.000 0.319 0.000 0.898 168 D CB 0.866 41.813 40.800 0.245 0.000 1.202 168 D HN -0.216 nan 8.370 nan 0.000 0.428 169 K N 2.420 122.972 120.400 0.253 0.000 2.201 169 K HA 0.380 4.700 4.320 -0.000 0.000 0.278 169 K C -0.291 176.373 176.600 0.107 0.000 1.027 169 K CA -0.624 55.822 56.287 0.264 0.000 0.909 169 K CB 1.028 33.628 32.500 0.168 0.000 1.062 169 K HN 0.322 nan 8.250 nan 0.000 0.465 170 N N 1.733 120.502 118.700 0.115 0.000 2.525 170 N HA 0.309 5.049 4.740 -0.000 0.000 0.270 170 N C -0.638 174.918 175.510 0.077 0.000 1.321 170 N CA -0.812 52.133 53.050 -0.175 0.000 0.797 170 N CB 1.660 39.639 38.487 -0.846 0.000 1.529 170 N HN 0.330 nan 8.380 nan 0.000 0.491 171 R N 0.085 120.561 120.500 -0.040 0.000 2.827 171 R HA 0.189 4.529 4.340 -0.000 0.000 0.269 171 R C -0.593 175.914 176.300 0.345 0.000 1.048 171 R CA 0.234 56.374 56.100 0.067 0.000 1.173 171 R CB 0.225 30.424 30.300 -0.169 0.000 1.070 171 R HN 0.596 nan 8.270 nan 0.000 0.498 172 Y N -1.955 118.584 120.300 0.397 0.000 2.588 172 Y HA 0.661 5.211 4.550 -0.000 0.000 0.343 172 Y C -0.948 175.132 175.900 0.299 0.000 1.065 172 Y CA -1.415 56.939 58.100 0.424 0.000 1.038 172 Y CB 1.184 39.862 38.460 0.364 0.000 1.297 172 Y HN 0.274 nan 8.280 nan 0.000 0.467 173 I N 2.692 123.473 120.570 0.353 0.000 2.436 173 I HA 0.464 4.634 4.170 -0.000 0.000 0.289 173 I C -0.854 175.450 176.117 0.310 0.000 1.010 173 I CA -0.619 60.770 61.300 0.150 0.000 1.098 173 I CB 1.474 39.484 38.000 0.018 0.000 1.266 173 I HN 0.721 nan 8.210 nan 0.000 0.434 174 c N 4.943 123.723 118.600 0.301 0.000 2.351 174 c HA 0.610 5.180 4.570 -0.000 0.000 0.359 174 c C 0.145 174.409 174.090 0.290 0.000 1.193 174 c CA -0.659 55.850 56.329 0.300 0.000 2.270 174 c CB 1.210 43.911 42.510 0.318 0.000 2.369 174 c HN 0.712 nan 8.230 nan 0.000 0.553 175 K N 1.266 121.829 120.400 0.271 0.000 2.501 175 K HA 0.360 4.680 4.320 -0.000 0.000 0.252 175 K C -1.531 175.126 176.600 0.095 0.000 0.934 175 K CA -0.222 56.140 56.287 0.125 0.000 0.797 175 K CB 1.340 33.866 32.500 0.043 0.000 1.270 175 K HN 0.828 nan 8.250 nan 0.000 0.431 176 Q N 2.792 122.602 119.800 0.017 0.000 2.322 176 Q HA 0.243 4.583 4.340 -0.000 0.000 0.265 176 Q C -0.579 175.353 176.000 -0.112 0.000 0.985 176 Q CA -0.900 54.873 55.803 -0.049 0.000 0.849 176 Q CB 2.368 31.044 28.738 -0.105 0.000 1.274 176 Q HN 0.455 nan 8.270 nan 0.000 0.449 177 Q N 1.645 121.393 119.800 -0.086 0.000 2.396 177 Q HA 0.391 4.731 4.340 -0.000 0.000 0.221 177 Q C -0.599 175.353 176.000 -0.079 0.000 1.025 177 Q CA 0.082 55.835 55.803 -0.083 0.000 0.946 177 Q CB 0.901 29.602 28.738 -0.062 0.000 1.224 177 Q HN 0.550 nan 8.270 nan 0.000 0.539 178 L N 3.086 124.268 121.223 -0.069 0.000 2.534 178 L HA 0.463 4.803 4.340 -0.000 0.000 0.259 178 L C -0.481 176.360 176.870 -0.049 0.000 1.108 178 L CA -0.323 54.480 54.840 -0.061 0.000 0.905 178 L CB 0.567 42.587 42.059 -0.064 0.000 1.138 178 L HN 0.467 nan 8.230 nan 0.000 0.475 179 I N 0.000 120.544 120.570 -0.043 0.000 2.984 179 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 179 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 179 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 179 I HN 0.000 nan 8.210 nan 0.000 0.494