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 3mjk_1_Y DATA FIRST_RESID 23 DATA SEQUENCE AEIPREVIER LARSQIHSIR DLQRLLEIDS VGSXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXSIEEAV PAVcKTRTVI YEIPRSQVDP TSANFLIWPP DATA SEQUENCE CVEVKRcTGC cNTSSVKcQP SRVHHRSVKV AKVEYVRKKP KLKEVQVRLE DATA SEQUENCE EHLEcAcATT 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.584 177.584 0.000 0.000 1.274 23 A CA 0.000 52.037 52.037 0.000 0.000 0.836 23 A CB 0.000 19.000 19.000 0.000 0.000 0.831 24 E N -0.017 120.184 120.200 0.000 0.000 2.339 24 E HA 0.548 4.898 4.350 0.000 0.000 0.262 24 E C -1.177 175.423 176.600 0.000 0.000 0.934 24 E CA -0.973 55.427 56.400 0.000 0.000 0.802 24 E CB 1.603 31.303 29.700 -0.000 0.000 1.275 24 E HN 0.444 nan 8.360 nan 0.000 0.427 25 I N 2.508 123.078 120.570 -0.000 0.000 2.352 25 I HA 0.198 4.369 4.170 0.000 0.000 0.290 25 I C -2.066 174.051 176.117 -0.000 0.000 1.036 25 I CA -2.030 59.270 61.300 -0.000 0.000 1.336 25 I CB -0.223 37.777 38.000 -0.000 0.000 1.407 25 I HN 0.124 nan 8.210 nan 0.000 0.497 26 P HA 0.124 nan 4.420 nan 0.000 0.264 26 P C 0.920 178.219 177.300 -0.000 0.000 1.193 26 P CA -0.153 62.947 63.100 0.000 0.000 0.763 26 P CB 0.548 32.248 31.700 0.000 0.000 0.810 27 R N 2.438 122.938 120.500 -0.000 0.000 2.211 27 R HA -0.240 4.100 4.340 0.000 0.000 0.240 27 R C 1.655 177.955 176.300 -0.001 0.000 1.144 27 R CA 1.506 57.606 56.100 -0.001 0.000 0.992 27 R CB -0.014 30.286 30.300 -0.001 0.000 0.869 27 R HN 0.455 nan 8.270 nan 0.000 0.462 28 E N -0.442 119.758 120.200 -0.000 0.000 2.051 28 E HA -0.147 4.203 4.350 0.000 0.000 0.192 28 E C 1.756 178.356 176.600 -0.000 0.000 0.991 28 E CA 1.628 58.028 56.400 -0.000 0.000 0.799 28 E CB 0.003 29.703 29.700 0.000 0.000 0.748 28 E HN 0.133 nan 8.360 nan 0.000 0.449 29 V N 0.971 120.885 119.914 -0.000 0.000 2.237 29 V HA -0.263 3.857 4.120 0.000 0.000 0.245 29 V C 2.303 178.397 176.094 -0.001 0.000 1.046 29 V CA 1.554 63.853 62.300 -0.000 0.000 1.007 29 V CB -0.524 31.299 31.823 0.000 0.000 0.638 29 V HN 0.344 nan 8.190 nan 0.000 0.445 30 I N 0.132 120.701 120.570 -0.002 0.000 2.185 30 I HA -0.299 3.871 4.170 0.000 0.000 0.246 30 I C 2.535 178.650 176.117 -0.003 0.000 1.088 30 I CA 1.862 63.160 61.300 -0.003 0.000 1.347 30 I CB -1.282 36.717 38.000 -0.002 0.000 1.041 30 I HN 0.504 nan 8.210 nan 0.000 0.415 31 E N 0.264 120.463 120.200 -0.003 0.000 2.038 31 E HA -0.265 4.086 4.350 0.000 0.000 0.195 31 E C 2.341 178.939 176.600 -0.003 0.000 1.000 31 E CA 1.373 57.771 56.400 -0.003 0.000 0.803 31 E CB -0.186 29.513 29.700 -0.002 0.000 0.750 31 E HN 0.362 nan 8.360 nan 0.000 0.448 32 R N 0.891 121.390 120.500 -0.002 0.000 2.096 32 R HA -0.181 4.160 4.340 0.000 0.000 0.240 32 R C 2.380 178.678 176.300 -0.003 0.000 1.139 32 R CA 1.325 57.425 56.100 -0.001 0.000 0.952 32 R CB -0.276 30.024 30.300 0.001 0.000 0.854 32 R HN 0.139 nan 8.270 nan 0.000 0.436 33 L N 0.050 121.270 121.223 -0.004 0.000 2.046 33 L HA -0.116 4.224 4.340 0.000 0.000 0.208 33 L C 2.753 179.616 176.870 -0.012 0.000 1.077 33 L CA 1.282 56.117 54.840 -0.008 0.000 0.747 33 L CB -0.676 41.378 42.059 -0.008 0.000 0.896 33 L HN 0.341 nan 8.230 nan 0.000 0.432 34 A N 1.245 124.059 122.820 -0.010 0.000 1.933 34 A HA -0.186 4.134 4.320 0.000 0.000 0.218 34 A C 2.100 179.676 177.584 -0.012 0.000 1.175 34 A CA 1.614 53.645 52.037 -0.011 0.000 0.628 34 A CB -0.496 18.499 19.000 -0.008 0.000 0.814 34 A HN 0.587 nan 8.150 nan 0.000 0.444 35 R N 0.156 120.650 120.500 -0.009 0.000 2.586 35 R HA 0.274 4.615 4.340 0.000 0.000 0.306 35 R C -0.297 175.998 176.300 -0.008 0.000 1.079 35 R CA 0.499 56.594 56.100 -0.008 0.000 1.083 35 R CB -0.236 30.061 30.300 -0.005 0.000 1.306 35 R HN 0.376 nan 8.270 nan 0.000 0.567 36 S N -0.573 115.119 115.700 -0.013 0.000 2.599 36 S HA 0.314 4.784 4.470 0.000 0.000 0.287 36 S C -0.650 173.932 174.600 -0.032 0.000 1.105 36 S CA -1.093 57.100 58.200 -0.011 0.000 0.899 36 S CB 2.002 65.200 63.200 -0.003 0.000 1.100 36 S HN 0.077 nan 8.310 nan 0.000 0.482 37 Q N 1.349 121.134 119.800 -0.025 0.000 2.307 37 Q HA 0.429 4.769 4.340 0.000 0.000 0.259 37 Q C -0.834 175.098 176.000 -0.114 0.000 0.998 37 Q CA 0.285 56.035 55.803 -0.088 0.000 0.923 37 Q CB 0.624 29.372 28.738 0.016 0.000 1.196 37 Q HN 0.684 nan 8.270 nan 0.000 0.416 38 I N 2.943 123.383 120.570 -0.216 0.000 2.411 38 I HA 0.164 4.334 4.170 0.000 0.000 0.284 38 I C 0.342 176.312 176.117 -0.245 0.000 1.012 38 I CA -0.546 60.674 61.300 -0.134 0.000 1.119 38 I CB 1.002 38.961 38.000 -0.068 0.000 1.261 38 I HN 0.596 nan 8.210 nan 0.000 0.448 39 H N 2.752 121.823 119.070 0.001 0.000 2.563 39 H HA 0.179 4.736 4.556 0.001 0.000 0.264 39 H C 0.461 175.790 175.328 0.001 0.000 0.957 39 H CA 0.294 56.343 56.048 0.001 0.000 1.173 39 H CB 0.434 30.197 29.762 0.001 0.000 1.420 39 H HN 0.667 nan 8.280 nan 0.000 0.551 40 S N -1.703 114.049 115.700 0.088 0.000 2.656 40 S HA 0.143 4.613 4.470 0.000 0.000 0.265 40 S C 0.478 175.099 174.600 0.035 0.000 1.110 40 S CA -0.785 57.447 58.200 0.054 0.000 0.821 40 S CB 0.120 63.356 63.200 0.060 0.000 1.099 40 S HN 0.014 nan 8.310 nan 0.000 0.471 41 I N 0.711 121.296 120.570 0.024 0.000 2.179 41 I HA -0.180 3.990 4.170 0.000 0.000 0.242 41 I C 2.797 178.926 176.117 0.019 0.000 1.088 41 I CA 1.433 62.743 61.300 0.017 0.000 1.357 41 I CB -0.493 37.514 38.000 0.012 0.000 1.051 41 I HN 0.585 nan 8.210 nan 0.000 0.409 42 R N 0.831 121.345 120.500 0.022 0.000 2.091 42 R HA -0.206 4.135 4.340 0.000 0.000 0.238 42 R C 2.044 178.359 176.300 0.026 0.000 1.136 42 R CA 1.633 57.745 56.100 0.020 0.000 0.959 42 R CB -0.584 29.727 30.300 0.018 0.000 0.856 42 R HN 0.299 nan 8.270 nan 0.000 0.437 43 D N 0.032 120.456 120.400 0.040 0.000 2.144 43 D HA -0.147 4.493 4.640 0.000 0.000 0.199 43 D C 1.697 178.020 176.300 0.039 0.000 0.984 43 D CA 0.806 54.838 54.000 0.054 0.000 0.834 43 D CB -0.022 40.838 40.800 0.101 0.000 0.955 43 D HN 0.144 nan 8.370 nan 0.000 0.465 44 L N 0.271 121.511 121.223 0.028 0.000 2.056 44 L HA -0.190 4.150 4.340 0.000 0.000 0.207 44 L C 2.305 179.183 176.870 0.014 0.000 1.078 44 L CA 1.249 56.099 54.840 0.016 0.000 0.749 44 L CB -0.286 41.779 42.059 0.010 0.000 0.901 44 L HN 0.144 nan 8.230 nan 0.000 0.433 45 Q N -0.418 119.391 119.800 0.014 0.000 2.030 45 Q HA -0.271 4.069 4.340 0.000 0.000 0.204 45 Q C 2.208 178.214 176.000 0.011 0.000 0.986 45 Q CA 1.855 57.665 55.803 0.011 0.000 0.843 45 Q CB -0.225 28.520 28.738 0.010 0.000 0.904 45 Q HN 0.518 nan 8.270 nan 0.000 0.420 46 R N 0.556 121.065 120.500 0.015 0.000 2.103 46 R HA -0.171 4.169 4.340 0.000 0.000 0.234 46 R C 2.478 178.786 176.300 0.014 0.000 1.132 46 R CA 1.545 57.654 56.100 0.014 0.000 0.925 46 R CB -0.723 29.588 30.300 0.018 0.000 0.842 46 R HN 0.235 nan 8.270 nan 0.000 0.430 47 L N 0.702 121.936 121.223 0.017 0.000 2.034 47 L HA -0.267 4.074 4.340 0.000 0.000 0.217 47 L C 2.289 179.165 176.870 0.010 0.000 1.077 47 L CA 1.495 56.343 54.840 0.014 0.000 0.769 47 L CB -0.388 41.680 42.059 0.014 0.000 0.890 47 L HN 0.314 nan 8.230 nan 0.000 0.435 48 L N -0.979 120.249 121.223 0.008 0.000 2.558 48 L HA -0.017 4.324 4.340 0.000 0.000 0.225 48 L C 0.590 177.463 176.870 0.006 0.000 1.128 48 L CA 0.132 54.976 54.840 0.006 0.000 0.868 48 L CB -0.248 41.814 42.059 0.005 0.000 1.006 48 L HN 0.325 nan 8.230 nan 0.000 0.454 49 E N -0.132 120.072 120.200 0.006 0.000 2.637 49 E HA -0.231 4.119 4.350 0.000 0.000 0.265 49 E C -0.021 176.582 176.600 0.005 0.000 1.073 49 E CA 0.189 56.593 56.400 0.006 0.000 0.778 49 E CB -1.962 27.741 29.700 0.005 0.000 1.362 49 E HN 0.475 nan 8.360 nan 0.000 0.413 50 I N 1.492 122.065 120.570 0.005 0.000 2.452 50 I HA -0.027 4.144 4.170 0.000 0.000 0.287 50 I C 1.777 177.897 176.117 0.004 0.000 1.079 50 I CA -0.186 61.117 61.300 0.004 0.000 1.387 50 I CB 0.478 38.481 38.000 0.004 0.000 1.404 50 I HN -0.014 nan 8.210 nan 0.000 0.522 51 D N 3.441 123.843 120.400 0.004 0.000 2.380 51 D HA -0.211 4.430 4.640 0.000 0.000 0.198 51 D C 1.508 177.810 176.300 0.004 0.000 1.027 51 D CA 2.101 56.103 54.000 0.003 0.000 0.880 51 D CB 0.213 41.014 40.800 0.003 0.000 1.064 51 D HN 0.617 nan 8.370 nan 0.000 0.465 52 S N -2.597 113.105 115.700 0.003 0.000 3.265 52 S HA 0.220 4.690 4.470 0.000 0.000 0.259 52 S C 0.036 174.638 174.600 0.004 0.000 1.089 52 S CA 0.002 58.204 58.200 0.003 0.000 0.811 52 S CB 2.596 65.798 63.200 0.003 0.000 0.858 52 S HN 0.154 nan 8.310 nan 0.000 0.452 53 V N 1.388 121.304 119.914 0.003 0.000 5.386 53 V HA 0.455 4.576 4.120 0.000 0.000 0.273 53 V C 0.119 176.215 176.094 0.003 0.000 1.015 53 V CA 0.548 62.850 62.300 0.003 0.000 1.593 53 V CB 0.005 31.830 31.823 0.003 0.000 0.289 53 V HN 0.875 nan 8.190 nan 0.000 0.445 54 G N 3.857 112.658 108.800 0.003 0.000 2.574 54 G HA2 -0.204 3.757 3.960 0.000 0.000 0.301 54 G HA3 -0.204 3.757 3.960 0.000 0.000 0.301 54 G C 0.521 175.422 174.900 0.002 0.000 1.166 54 G CA 0.986 46.087 45.100 0.002 0.000 0.971 54 G HN 2.001 nan 8.290 nan 0.000 0.542 88 I N 2.895 123.466 120.570 0.003 0.000 2.436 88 I HA 0.473 4.644 4.170 0.000 0.000 0.289 88 I C -0.296 175.823 176.117 0.004 0.000 1.010 88 I CA -0.443 60.859 61.300 0.003 0.000 1.098 88 I CB 1.798 39.800 38.000 0.003 0.000 1.266 88 I HN 0.400 nan 8.210 nan 0.000 0.434 89 E N 7.279 127.481 120.200 0.004 0.000 2.414 89 E HA -0.034 4.316 4.350 0.000 0.000 0.263 89 E C -0.488 176.115 176.600 0.005 0.000 1.000 89 E CA -0.094 56.309 56.400 0.005 0.000 0.914 89 E CB 0.745 30.448 29.700 0.004 0.000 0.948 89 E HN 0.659 nan 8.360 nan 0.000 0.444 90 E N 2.539 122.743 120.200 0.006 0.000 2.354 90 E HA 0.302 4.653 4.350 0.000 0.000 0.269 90 E C -1.039 175.566 176.600 0.007 0.000 1.036 90 E CA -0.502 55.902 56.400 0.007 0.000 0.876 90 E CB 0.949 30.655 29.700 0.010 0.000 1.009 90 E HN 0.576 nan 8.360 nan 0.000 0.416 91 A N 3.568 126.391 122.820 0.006 0.000 2.401 91 A HA 0.305 4.625 4.320 0.000 0.000 0.259 91 A C -0.514 177.073 177.584 0.006 0.000 1.103 91 A CA -0.535 51.505 52.037 0.005 0.000 0.789 91 A CB 0.712 19.714 19.000 0.003 0.000 1.035 91 A HN 0.424 nan 8.150 nan 0.000 0.491 92 V N 5.625 125.543 119.914 0.006 0.000 2.394 92 V HA 0.337 4.457 4.120 0.000 0.000 0.282 92 V C -1.621 174.474 176.094 0.002 0.000 1.031 92 V CA -1.123 61.181 62.300 0.007 0.000 0.881 92 V CB 1.148 32.977 31.823 0.010 0.000 0.982 92 V HN 0.961 nan 8.190 nan 0.000 0.451 93 P HA 0.238 nan 4.420 nan 0.000 0.267 93 P C -0.511 176.784 177.300 -0.008 0.000 1.205 93 P CA -0.140 62.954 63.100 -0.010 0.000 0.765 93 P CB 0.981 32.667 31.700 -0.023 0.000 0.828 94 A N 4.337 127.153 122.820 -0.006 0.000 2.437 94 A HA 0.310 4.630 4.320 0.000 0.000 0.303 94 A C 0.595 178.175 177.584 -0.007 0.000 1.324 94 A CA -0.575 51.460 52.037 -0.004 0.000 0.983 94 A CB -0.355 18.644 19.000 -0.001 0.000 1.142 94 A HN 0.441 nan 8.150 nan 0.000 0.541 95 V N 1.950 121.859 119.914 -0.009 0.000 3.139 95 V HA -0.054 4.067 4.120 0.000 0.000 0.307 95 V C 1.146 177.237 176.094 -0.005 0.000 1.095 95 V CA -0.253 62.039 62.300 -0.013 0.000 1.160 95 V CB 0.996 32.812 31.823 -0.013 0.000 1.003 95 V HN 0.940 nan 8.190 nan 0.000 0.489 96 c N 6.675 125.271 118.600 -0.007 0.000 2.442 96 c HA 0.628 5.198 4.570 0.000 0.000 0.362 96 c C 0.184 174.278 174.090 0.006 0.000 1.242 96 c CA -0.396 55.934 56.329 0.001 0.000 1.741 96 c CB -2.203 40.304 42.510 -0.004 0.000 2.378 96 c HN 1.076 nan 8.230 nan 0.000 0.549 97 K N 3.000 123.410 120.400 0.016 0.000 2.756 97 K HA 0.428 4.748 4.320 0.000 0.000 0.286 97 K C -0.940 175.680 176.600 0.033 0.000 1.029 97 K CA -0.738 55.561 56.287 0.020 0.000 0.791 97 K CB 0.189 32.697 32.500 0.012 0.000 1.481 97 K HN 0.220 nan 8.250 nan 0.000 0.360 98 T N 1.088 115.661 114.554 0.031 0.000 2.817 98 T HA 0.469 4.819 4.350 0.000 0.000 0.293 98 T C -0.783 173.925 174.700 0.014 0.000 0.964 98 T CA -0.416 61.704 62.100 0.033 0.000 1.085 98 T CB 0.224 69.112 68.868 0.033 0.000 0.921 98 T HN 0.357 nan 8.240 nan 0.000 0.502 99 R N 0.712 121.214 120.500 0.004 0.000 2.739 99 R HA 0.493 4.834 4.340 0.000 0.000 0.271 99 R C -0.467 175.821 176.300 -0.020 0.000 1.010 99 R CA -0.925 55.172 56.100 -0.005 0.000 0.897 99 R CB 1.685 31.984 30.300 -0.002 0.000 1.236 99 R HN 0.674 nan 8.270 nan 0.000 0.466 100 T N -0.451 114.092 114.554 -0.018 0.000 2.817 100 T HA 0.507 4.858 4.350 0.000 0.000 0.293 100 T C 0.247 174.934 174.700 -0.022 0.000 0.964 100 T CA -0.491 61.594 62.100 -0.025 0.000 1.085 100 T CB 0.711 69.567 68.868 -0.019 0.000 0.921 100 T HN 0.384 nan 8.240 nan 0.000 0.502 101 V N 1.958 121.856 119.914 -0.027 0.000 3.155 101 V HA 0.721 4.841 4.120 0.000 0.000 0.313 101 V C -0.720 175.374 176.094 -0.000 0.000 1.162 101 V CA -1.427 60.864 62.300 -0.015 0.000 1.048 101 V CB 1.744 33.556 31.823 -0.019 0.000 1.092 101 V HN 0.793 nan 8.190 nan 0.000 0.447 102 I N 1.846 122.421 120.570 0.007 0.000 2.336 102 I HA 0.404 4.574 4.170 0.000 0.000 0.292 102 I C -0.926 175.221 176.117 0.050 0.000 0.991 102 I CA -0.331 60.978 61.300 0.015 0.000 1.227 102 I CB 1.043 39.034 38.000 -0.015 0.000 1.366 102 I HN 0.896 nan 8.210 nan 0.000 0.466 103 Y N 5.914 126.179 120.300 -0.059 0.000 2.334 103 Y HA 0.336 4.886 4.550 -0.000 0.000 0.336 103 Y C 0.166 176.036 175.900 -0.051 0.000 0.960 103 Y CA -0.575 57.494 58.100 -0.052 0.000 1.164 103 Y CB 0.969 39.396 38.460 -0.055 0.000 1.155 103 Y HN 0.543 nan 8.280 nan 0.000 0.478 104 E N 6.485 126.403 120.200 -0.470 0.000 2.259 104 E HA 0.188 4.538 4.350 0.000 0.000 0.281 104 E C -0.461 175.840 176.600 -0.498 0.000 1.037 104 E CA -0.607 55.585 56.400 -0.347 0.000 0.854 104 E CB 0.932 30.480 29.700 -0.252 0.000 1.051 104 E HN 0.535 nan 8.360 nan 0.000 0.409 105 I N 5.421 125.874 120.570 -0.196 0.000 2.662 105 I HA 0.025 4.196 4.170 0.000 0.000 0.285 105 I C -2.033 174.037 176.117 -0.078 0.000 1.161 105 I CA -1.911 59.357 61.300 -0.052 0.000 1.415 105 I CB -0.586 37.446 38.000 0.052 0.000 1.385 105 I HN 0.179 nan 8.210 nan 0.000 0.552 106 P HA 0.285 nan 4.420 nan 0.000 0.276 106 P C 0.638 177.971 177.300 0.056 0.000 1.243 106 P CA -0.430 62.651 63.100 -0.032 0.000 0.768 106 P CB 0.525 32.215 31.700 -0.018 0.000 0.856 107 R N 1.326 121.858 120.500 0.053 0.000 2.226 107 R HA -0.139 4.201 4.340 0.000 0.000 0.246 107 R C 1.759 178.165 176.300 0.177 0.000 1.161 107 R CA 1.588 57.773 56.100 0.140 0.000 0.997 107 R CB -0.574 29.705 30.300 -0.034 0.000 0.870 107 R HN 0.489 nan 8.270 nan 0.000 0.465 108 S N 1.034 116.791 115.700 0.094 0.000 2.356 108 S HA -0.177 4.293 4.470 0.000 0.000 0.223 108 S C 1.821 176.478 174.600 0.096 0.000 1.032 108 S CA 0.984 59.236 58.200 0.086 0.000 1.005 108 S CB -0.171 63.060 63.200 0.053 0.000 0.867 108 S HN 0.381 nan 8.310 nan 0.000 0.449 109 Q N 0.463 120.321 119.800 0.097 0.000 2.181 109 Q HA -0.101 4.239 4.340 0.000 0.000 0.205 109 Q C 2.163 178.209 176.000 0.078 0.000 0.980 109 Q CA 1.247 57.103 55.803 0.089 0.000 0.862 109 Q CB -0.414 28.391 28.738 0.112 0.000 0.905 109 Q HN 0.453 nan 8.270 nan 0.000 0.429 110 V N 0.227 120.204 119.914 0.104 0.000 2.298 110 V HA -0.042 4.078 4.120 0.000 0.000 0.226 110 V C 0.845 176.955 176.094 0.028 0.000 1.053 110 V CA 0.993 63.324 62.300 0.052 0.000 1.029 110 V CB -0.061 31.799 31.823 0.061 0.000 0.659 110 V HN 0.224 nan 8.190 nan 0.000 0.470 111 D N -0.288 120.171 120.400 0.098 0.000 2.505 111 D HA 0.312 4.952 4.640 0.000 0.000 0.250 111 D C -2.246 174.174 176.300 0.199 0.000 1.164 111 D CA -1.581 52.476 54.000 0.095 0.000 0.870 111 D CB 2.439 43.223 40.800 -0.026 0.000 1.160 111 D HN 0.058 nan 8.370 nan 0.000 0.549 112 P HA 0.029 nan 4.420 nan 0.000 0.224 112 P C 0.890 178.243 177.300 0.088 0.000 1.157 112 P CA 0.698 63.855 63.100 0.095 0.000 0.799 112 P CB 0.252 31.989 31.700 0.060 0.000 0.809 113 T N -3.821 110.783 114.554 0.084 0.000 3.287 113 T HA 0.366 4.716 4.350 0.000 0.000 0.253 113 T C 0.130 174.886 174.700 0.093 0.000 0.975 113 T CA -0.306 61.836 62.100 0.070 0.000 0.912 113 T CB -0.872 68.023 68.868 0.045 0.000 1.071 113 T HN -0.212 nan 8.240 nan 0.000 0.578 114 S N 0.079 115.868 115.700 0.149 0.000 2.545 114 S HA 0.629 5.099 4.470 0.000 0.000 0.259 114 S C 1.014 175.747 174.600 0.222 0.000 1.092 114 S CA -0.500 57.818 58.200 0.196 0.000 1.054 114 S CB 1.139 64.481 63.200 0.237 0.000 1.146 114 S HN 0.463 nan 8.310 nan 0.000 0.447 115 A N 2.999 125.878 122.820 0.099 0.000 1.836 115 A HA -0.073 4.247 4.320 0.000 0.000 0.215 115 A C 1.060 178.570 177.584 -0.123 0.000 1.214 115 A CA 1.344 53.378 52.037 -0.004 0.000 0.636 115 A CB -0.439 18.559 19.000 -0.002 0.000 0.847 115 A HN 0.678 nan 8.150 nan 0.000 0.451 116 N N -0.076 118.597 118.700 -0.046 0.000 2.455 116 N HA 0.500 5.241 4.740 0.000 0.000 0.280 116 N C -0.899 174.651 175.510 0.068 0.000 1.055 116 N CA 0.163 53.156 53.050 -0.096 0.000 0.961 116 N CB 0.951 39.426 38.487 -0.020 0.000 1.121 116 N HN 0.482 nan 8.380 nan 0.000 0.476 117 F N 0.848 120.822 119.950 0.040 0.000 3.265 117 F HA 0.475 5.002 4.527 0.000 0.000 0.328 117 F C -2.348 173.484 175.800 0.054 0.000 1.117 117 F CA -1.174 56.858 58.000 0.053 0.000 0.850 117 F CB 0.932 39.964 39.000 0.053 0.000 1.470 117 F HN 0.213 nan 8.300 nan 0.000 0.473 118 L N 3.103 124.648 121.223 0.537 0.000 2.410 118 L HA 0.648 4.988 4.340 0.000 0.000 0.270 118 L C -1.075 176.034 176.870 0.397 0.000 0.983 118 L CA -1.210 53.845 54.840 0.359 0.000 0.822 118 L CB 1.748 43.940 42.059 0.221 0.000 1.285 118 L HN 0.762 nan 8.230 nan 0.000 0.409 119 I N 0.983 121.761 120.570 0.346 0.000 2.498 119 I HA 0.568 4.738 4.170 0.000 0.000 0.301 119 I C -1.549 174.737 176.117 0.281 0.000 0.984 119 I CA -0.667 60.801 61.300 0.280 0.000 1.204 119 I CB 1.336 39.477 38.000 0.236 0.000 1.362 119 I HN 0.857 nan 8.210 nan 0.000 0.471 120 W N 7.652 128.994 121.300 0.071 0.000 3.624 120 W HA 0.551 5.212 4.660 0.001 0.000 0.312 120 W C -2.786 173.759 176.519 0.042 0.000 1.203 120 W CA -1.153 56.223 57.345 0.052 0.000 1.225 120 W CB 1.850 31.337 29.460 0.046 0.000 1.321 120 W HN 0.463 nan 8.180 nan 0.000 0.506 121 P HA 0.139 nan 4.420 nan 0.000 0.271 121 P C -2.051 174.936 177.300 -0.522 0.000 1.216 121 P CA -0.648 61.637 63.100 -1.358 0.000 0.776 121 P CB 1.620 32.616 31.700 -1.174 0.000 0.881 122 P HA -0.001 nan 4.420 nan 0.000 0.225 122 P C -0.149 177.061 177.300 -0.150 0.000 1.156 122 P CA 0.608 63.610 63.100 -0.162 0.000 0.787 122 P CB 0.306 31.950 31.700 -0.093 0.000 0.802 123 C N -0.358 118.824 119.300 -0.196 0.000 3.086 123 C HA 0.665 5.125 4.460 0.000 0.000 0.311 123 C C -0.089 174.832 174.990 -0.116 0.000 1.260 123 C CA -0.733 58.211 59.018 -0.122 0.000 1.426 123 C CB 1.906 29.584 27.740 -0.103 0.000 1.826 123 C HN 0.160 nan 8.230 nan 0.000 0.474 124 V N -1.485 118.412 119.914 -0.028 0.000 3.130 124 V HA 0.668 4.789 4.120 0.000 0.000 0.310 124 V C -0.912 175.187 176.094 0.008 0.000 1.158 124 V CA -0.661 61.623 62.300 -0.027 0.000 1.029 124 V CB 1.728 33.544 31.823 -0.012 0.000 1.057 124 V HN 0.874 nan 8.190 nan 0.000 0.436 125 E N 1.227 121.419 120.200 -0.013 0.000 2.259 125 E HA 0.580 4.930 4.350 0.000 0.000 0.281 125 E C -0.706 175.882 176.600 -0.020 0.000 1.027 125 E CA -0.426 55.967 56.400 -0.011 0.000 0.838 125 E CB 1.896 31.585 29.700 -0.018 0.000 1.066 125 E HN 0.850 nan 8.360 nan 0.000 0.401 126 V N 0.043 119.940 119.914 -0.028 0.000 2.876 126 V HA 0.468 4.588 4.120 0.000 0.000 0.312 126 V C -0.456 175.588 176.094 -0.084 0.000 1.085 126 V CA -1.293 60.963 62.300 -0.072 0.000 0.945 126 V CB 2.064 33.814 31.823 -0.122 0.000 1.017 126 V HN 0.438 nan 8.190 nan 0.000 0.428 127 K N 2.968 123.310 120.400 -0.096 0.000 2.234 127 K HA 0.648 4.969 4.320 0.000 0.000 0.282 127 K C -0.753 175.727 176.600 -0.201 0.000 1.039 127 K CA -0.583 55.649 56.287 -0.092 0.000 0.928 127 K CB 1.387 33.861 32.500 -0.043 0.000 1.039 127 K HN 0.598 nan 8.250 nan 0.000 0.470 128 R N 0.548 120.928 120.500 -0.200 0.000 2.855 128 R HA 0.367 4.707 4.340 0.000 0.000 0.266 128 R C -0.823 175.476 176.300 -0.002 0.000 1.034 128 R CA -0.741 55.126 56.100 -0.389 0.000 0.944 128 R CB 1.086 31.177 30.300 -0.347 0.000 1.219 128 R HN 0.627 nan 8.270 nan 0.000 0.474 129 c N 1.739 120.548 118.600 0.350 0.000 2.415 129 c HA 0.664 5.234 4.570 0.000 0.000 0.369 129 c C 0.624 174.787 174.090 0.123 0.000 1.279 129 c CA -0.067 56.404 56.329 0.237 0.000 1.886 129 c CB 0.054 42.701 42.510 0.227 0.000 2.468 129 c HN 0.753 nan 8.230 nan 0.000 0.553 130 T N 0.540 115.132 114.554 0.064 0.000 2.864 130 T HA 0.906 5.257 4.350 0.000 0.000 0.299 130 T C -0.317 174.398 174.700 0.025 0.000 1.166 130 T CA 0.190 62.312 62.100 0.037 0.000 1.007 130 T CB 1.684 70.564 68.868 0.020 0.000 1.219 130 T HN 1.929 nan 8.240 nan 0.000 0.506 131 G N -0.708 108.102 108.800 0.016 0.000 2.408 131 G HA2 0.319 4.279 3.960 0.000 0.000 0.682 131 G HA3 0.319 4.279 3.960 0.000 0.000 0.682 131 G C -0.847 174.057 174.900 0.006 0.000 1.303 131 G CA -0.455 44.650 45.100 0.008 0.000 0.966 131 G HN 1.291 nan 8.290 nan 0.000 0.560 132 C N -1.061 118.238 119.300 -0.001 0.000 2.971 132 C HA 0.819 5.279 4.460 0.000 0.000 0.310 132 C C 0.890 175.874 174.990 -0.010 0.000 1.285 132 C CA -0.434 58.581 59.018 -0.003 0.000 1.593 132 C CB 1.103 28.841 27.740 -0.004 0.000 2.076 132 C HN 1.065 nan 8.230 nan 0.000 0.472 133 c N 1.480 120.074 118.600 -0.011 0.000 2.328 133 c HA 0.277 4.848 4.570 0.000 0.000 0.378 133 c C 1.907 175.986 174.090 -0.019 0.000 1.249 133 c CA -0.521 55.798 56.329 -0.017 0.000 2.204 133 c CB 0.328 42.829 42.510 -0.014 0.000 2.218 133 c HN 0.913 nan 8.230 nan 0.000 0.564 134 N N 0.868 119.553 118.700 -0.024 0.000 2.166 134 N HA -0.087 4.653 4.740 0.000 0.000 0.186 134 N C 0.720 176.221 175.510 -0.014 0.000 1.019 134 N CA 1.491 54.527 53.050 -0.022 0.000 0.856 134 N CB -0.401 38.069 38.487 -0.027 0.000 0.993 134 N HN 0.888 nan 8.380 nan 0.000 0.426 135 T N -3.442 111.105 114.554 -0.012 0.000 2.950 135 T HA 0.312 4.662 4.350 0.000 0.000 0.288 135 T C 0.642 175.339 174.700 -0.006 0.000 1.035 135 T CA -0.799 61.296 62.100 -0.008 0.000 1.028 135 T CB 2.297 71.161 68.868 -0.007 0.000 1.109 135 T HN -0.128 nan 8.240 nan 0.000 0.514 136 S N 0.110 115.808 115.700 -0.004 0.000 2.671 136 S HA 0.065 4.535 4.470 0.000 0.000 0.220 136 S C 1.537 176.136 174.600 -0.002 0.000 0.951 136 S CA 0.214 58.413 58.200 -0.003 0.000 0.932 136 S CB -0.982 62.217 63.200 -0.001 0.000 0.777 136 S HN 0.797 nan 8.310 nan 0.000 0.508 137 S N -0.295 115.403 115.700 -0.003 0.000 2.556 137 S HA 0.345 4.815 4.470 0.000 0.000 0.216 137 S C 0.164 174.762 174.600 -0.003 0.000 0.970 137 S CA -0.394 57.804 58.200 -0.003 0.000 0.912 137 S CB 0.350 63.548 63.200 -0.003 0.000 0.790 137 S HN 0.181 nan 8.310 nan 0.000 0.504 138 V N 2.840 122.752 119.914 -0.004 0.000 2.623 138 V HA 0.484 4.604 4.120 0.000 0.000 0.304 138 V C -1.030 175.062 176.094 -0.004 0.000 1.054 138 V CA -0.877 61.420 62.300 -0.005 0.000 0.882 138 V CB 2.217 34.035 31.823 -0.008 0.000 1.002 138 V HN 0.258 nan 8.190 nan 0.000 0.424 139 K N 1.803 122.201 120.400 -0.003 0.000 2.166 139 K HA 0.544 4.864 4.320 0.000 0.000 0.245 139 K C -0.391 176.208 176.600 -0.002 0.000 0.967 139 K CA -0.705 55.581 56.287 -0.000 0.000 0.863 139 K CB 1.864 34.366 32.500 0.003 0.000 1.107 139 K HN 0.638 nan 8.250 nan 0.000 0.436 140 c N 2.632 121.234 118.600 0.003 0.000 2.464 140 c HA 0.199 4.769 4.570 0.000 0.000 0.370 140 c C -0.316 173.775 174.090 0.002 0.000 1.267 140 c CA -0.003 56.328 56.329 0.004 0.000 1.781 140 c CB -1.225 41.294 42.510 0.014 0.000 2.431 140 c HN 0.535 nan 8.230 nan 0.000 0.556 141 Q N 7.042 126.830 119.800 -0.019 0.000 2.433 141 Q HA 0.566 4.907 4.340 0.000 0.000 0.279 141 Q C -2.646 173.296 176.000 -0.096 0.000 1.105 141 Q CA -1.804 53.968 55.803 -0.052 0.000 0.815 141 Q CB 2.310 31.020 28.738 -0.047 0.000 1.403 141 Q HN 0.558 nan 8.270 nan 0.000 0.435 142 P HA 0.070 nan 4.420 nan 0.000 0.284 142 P C -0.017 177.185 177.300 -0.162 0.000 1.253 142 P CA -0.196 62.736 63.100 -0.279 0.000 0.800 142 P CB 1.145 32.408 31.700 -0.729 0.000 0.961 143 S N 2.064 117.701 115.700 -0.105 0.000 2.559 143 S HA 0.276 4.746 4.470 0.000 0.000 0.226 143 S C 0.494 175.064 174.600 -0.051 0.000 1.000 143 S CA -0.402 57.759 58.200 -0.064 0.000 0.948 143 S CB 0.030 63.206 63.200 -0.040 0.000 0.870 143 S HN 0.451 nan 8.310 nan 0.000 0.497 144 R N 0.994 121.456 120.500 -0.064 0.000 2.542 144 R HA 0.502 4.842 4.340 0.000 0.000 0.284 144 R C -1.613 174.667 176.300 -0.034 0.000 1.167 144 R CA -0.451 55.630 56.100 -0.033 0.000 1.000 144 R CB 2.298 32.588 30.300 -0.016 0.000 1.229 144 R HN 0.260 nan 8.270 nan 0.000 0.416 145 V N -0.483 119.419 119.914 -0.019 0.000 2.769 145 V HA 0.651 4.771 4.120 0.000 0.000 0.312 145 V C -1.081 175.015 176.094 0.003 0.000 1.061 145 V CA -0.750 61.535 62.300 -0.024 0.000 0.931 145 V CB 1.942 33.713 31.823 -0.087 0.000 1.010 145 V HN 0.832 nan 8.190 nan 0.000 0.433 146 H N 3.224 122.195 119.070 -0.165 0.000 2.489 146 H HA 0.671 5.227 4.556 0.000 0.000 0.343 146 H C -0.916 174.246 175.328 -0.276 0.000 1.086 146 H CA -0.412 55.556 56.048 -0.132 0.000 1.198 146 H CB 1.269 30.989 29.762 -0.070 0.000 1.490 146 H HN 0.911 nan 8.280 nan 0.000 0.504 147 H N 3.879 122.725 119.070 -0.373 0.000 2.621 147 H HA 0.520 5.077 4.556 0.000 0.000 0.360 147 H C -0.107 174.896 175.328 -0.542 0.000 1.163 147 H CA -0.768 55.076 56.048 -0.340 0.000 1.194 147 H CB 2.100 31.762 29.762 -0.168 0.000 1.649 147 H HN 0.800 nan 8.280 nan 0.000 0.532 148 R N 0.011 120.359 120.500 -0.253 0.000 2.690 148 R HA 0.483 4.823 4.340 0.000 0.000 0.269 148 R C -1.636 174.603 176.300 -0.102 0.000 1.037 148 R CA -0.765 55.206 56.100 -0.215 0.000 0.877 148 R CB 1.047 31.187 30.300 -0.266 0.000 1.255 148 R HN 0.446 nan 8.270 nan 0.000 0.467 149 S N 0.562 116.227 115.700 -0.058 0.000 2.608 149 S HA 0.765 5.235 4.470 0.000 0.000 0.291 149 S C -0.298 174.290 174.600 -0.021 0.000 1.146 149 S CA -0.363 57.817 58.200 -0.034 0.000 1.043 149 S CB 1.732 64.920 63.200 -0.020 0.000 1.037 149 S HN 0.676 nan 8.310 nan 0.000 0.520 150 V N -0.917 118.990 119.914 -0.012 0.000 3.206 150 V HA 0.742 4.862 4.120 0.000 0.000 0.305 150 V C -1.595 174.507 176.094 0.013 0.000 1.257 150 V CA -1.471 60.829 62.300 0.001 0.000 1.057 150 V CB 1.813 33.633 31.823 -0.005 0.000 1.075 150 V HN 0.941 nan 8.190 nan 0.000 0.443 151 K N 1.322 121.737 120.400 0.025 0.000 2.270 151 K HA 0.886 5.206 4.320 0.000 0.000 0.255 151 K C -0.690 175.944 176.600 0.057 0.000 0.936 151 K CA -0.684 55.625 56.287 0.035 0.000 0.809 151 K CB 2.268 34.789 32.500 0.035 0.000 1.131 151 K HN 1.306 nan 8.250 nan 0.000 0.427 152 V N -1.453 118.498 119.914 0.061 0.000 3.046 152 V HA 0.878 4.998 4.120 0.000 0.000 0.316 152 V C -0.596 175.561 176.094 0.105 0.000 1.104 152 V CA -1.018 61.339 62.300 0.095 0.000 1.006 152 V CB 1.545 33.411 31.823 0.071 0.000 1.058 152 V HN 0.974 nan 8.190 nan 0.000 0.440 153 A N 2.131 125.054 122.820 0.171 0.000 2.290 153 A HA 0.655 4.975 4.320 0.000 0.000 0.310 153 A C -0.066 177.574 177.584 0.093 0.000 1.202 153 A CA -0.670 51.443 52.037 0.126 0.000 0.837 153 A CB 0.736 19.832 19.000 0.159 0.000 1.139 153 A HN 0.972 nan 8.150 nan 0.000 0.509 154 K N 3.060 123.458 120.400 -0.004 0.000 2.264 154 K HA 0.489 4.809 4.320 0.000 0.000 0.277 154 K C -1.368 175.211 176.600 -0.035 0.000 1.067 154 K CA -0.297 55.925 56.287 -0.108 0.000 0.900 154 K CB 0.744 33.069 32.500 -0.292 0.000 1.124 154 K HN 0.424 nan 8.250 nan 0.000 0.469 155 V N 5.033 124.991 119.914 0.073 0.000 2.350 155 V HA 0.222 4.342 4.120 0.000 0.000 0.276 155 V C -0.213 175.983 176.094 0.170 0.000 1.028 155 V CA -0.539 61.830 62.300 0.115 0.000 0.860 155 V CB 1.050 32.961 31.823 0.147 0.000 0.990 155 V HN 0.834 nan 8.190 nan 0.000 0.453 156 E N 2.992 123.268 120.200 0.127 0.000 2.281 156 E HA 0.571 4.921 4.350 0.000 0.000 0.257 156 E C -1.500 175.220 176.600 0.200 0.000 0.971 156 E CA -0.799 55.700 56.400 0.164 0.000 0.839 156 E CB 2.213 31.965 29.700 0.087 0.000 1.238 156 E HN 0.605 nan 8.360 nan 0.000 0.412 157 Y N 0.787 121.122 120.300 0.057 0.000 2.583 157 Y HA 0.193 4.743 4.550 0.000 0.000 0.303 157 Y C -1.344 174.576 175.900 0.033 0.000 1.108 157 Y CA -0.660 57.462 58.100 0.038 0.000 1.252 157 Y CB 0.815 39.297 38.460 0.037 0.000 1.114 157 Y HN 0.316 nan 8.280 nan 0.000 0.594 158 V N 1.020 120.941 119.914 0.013 0.000 2.407 158 V HA 0.728 4.848 4.120 0.000 0.000 0.278 158 V C 0.222 176.294 176.094 -0.036 0.000 1.037 158 V CA -0.799 61.518 62.300 0.027 0.000 0.900 158 V CB 1.548 33.381 31.823 0.018 0.000 0.983 158 V HN 0.614 nan 8.190 nan 0.000 0.459 159 R N 2.616 123.129 120.500 0.021 0.000 3.193 159 R HA -0.135 4.205 4.340 0.000 0.000 0.265 159 R C 0.510 176.807 176.300 -0.004 0.000 1.067 159 R CA 0.807 56.909 56.100 0.005 0.000 0.707 159 R CB -2.460 27.825 30.300 -0.025 0.000 1.251 159 R HN 1.056 nan 8.270 nan 0.000 0.401 160 K N -1.150 119.321 120.400 0.118 0.000 2.975 160 K HA -0.296 4.024 4.320 0.000 0.000 0.257 160 K C -0.255 176.327 176.600 -0.029 0.000 1.005 160 K CA 1.839 58.284 56.287 0.264 0.000 0.738 160 K CB -0.598 31.998 32.500 0.160 0.000 1.236 160 K HN 0.473 nan 8.250 nan 0.000 0.483 161 K N -0.273 119.749 120.400 -0.629 0.000 2.502 161 K HA 0.344 4.664 4.320 0.000 0.000 0.257 161 K C -2.775 173.063 176.600 -1.270 0.000 0.938 161 K CA -2.059 53.759 56.287 -0.781 0.000 0.819 161 K CB 2.799 35.106 32.500 -0.322 0.000 1.333 161 K HN -0.222 nan 8.250 nan 0.000 0.434 162 P HA 0.247 nan 4.420 nan 0.000 0.286 162 P C -1.370 175.814 177.300 -0.194 0.000 1.261 162 P CA -0.459 62.386 63.100 -0.426 0.000 0.821 162 P CB 1.246 32.901 31.700 -0.074 0.000 1.013 163 K N 2.893 123.241 120.400 -0.088 0.000 2.501 163 K HA 0.537 4.858 4.320 0.000 0.000 0.252 163 K C -1.861 174.730 176.600 -0.015 0.000 0.934 163 K CA -0.926 55.329 56.287 -0.054 0.000 0.797 163 K CB 1.791 34.257 32.500 -0.056 0.000 1.270 163 K HN 0.622 nan 8.250 nan 0.000 0.431 164 L N 3.768 124.979 121.223 -0.020 0.000 2.470 164 L HA 0.569 4.910 4.340 0.000 0.000 0.268 164 L C -1.459 175.398 176.870 -0.021 0.000 0.964 164 L CA -0.523 54.310 54.840 -0.012 0.000 0.839 164 L CB 1.394 43.451 42.059 -0.004 0.000 1.276 164 L HN 0.653 nan 8.230 nan 0.000 0.403 165 K N 3.222 123.603 120.400 -0.031 0.000 2.397 165 K HA 0.493 4.813 4.320 0.000 0.000 0.253 165 K C -1.112 175.472 176.600 -0.027 0.000 0.932 165 K CA -0.773 55.493 56.287 -0.034 0.000 0.795 165 K CB 2.294 34.764 32.500 -0.050 0.000 1.159 165 K HN 0.478 nan 8.250 nan 0.000 0.424 166 E N 2.229 122.423 120.200 -0.010 0.000 2.299 166 E HA 0.105 4.455 4.350 0.000 0.000 0.272 166 E C -0.508 176.087 176.600 -0.009 0.000 1.043 166 E CA -0.368 56.034 56.400 0.004 0.000 0.895 166 E CB 1.122 30.830 29.700 0.014 0.000 1.011 166 E HN 0.283 nan 8.360 nan 0.000 0.432 167 V N 3.337 123.246 119.914 -0.008 0.000 2.667 167 V HA 0.193 4.313 4.120 0.000 0.000 0.308 167 V C -0.031 176.064 176.094 0.002 0.000 1.048 167 V CA -0.861 61.428 62.300 -0.017 0.000 0.928 167 V CB 1.785 33.582 31.823 -0.043 0.000 1.004 167 V HN 0.644 nan 8.190 nan 0.000 0.444 168 Q N 1.624 121.424 119.800 0.000 0.000 2.243 168 Q HA 0.694 5.034 4.340 0.000 0.000 0.252 168 Q C -1.456 174.551 176.000 0.011 0.000 0.909 168 Q CA -0.242 55.565 55.803 0.006 0.000 0.922 168 Q CB 1.866 30.605 28.738 0.001 0.000 1.215 168 Q HN 0.608 nan 8.270 nan 0.000 0.427 169 V N 3.571 123.494 119.914 0.016 0.000 2.962 169 V HA 0.502 4.623 4.120 0.000 0.000 0.313 169 V C -0.666 175.430 176.094 0.004 0.000 1.099 169 V CA -0.885 61.431 62.300 0.027 0.000 0.971 169 V CB 2.176 34.032 31.823 0.056 0.000 1.028 169 V HN 0.768 nan 8.190 nan 0.000 0.430 170 R N 3.078 123.579 120.500 0.001 0.000 2.368 170 R HA 0.675 5.016 4.340 0.000 0.000 0.302 170 R C -1.691 174.548 176.300 -0.102 0.000 1.002 170 R CA -0.495 55.586 56.100 -0.032 0.000 0.929 170 R CB 1.042 31.331 30.300 -0.019 0.000 1.073 170 R HN 0.641 nan 8.270 nan 0.000 0.464 171 L N 3.215 124.355 121.223 -0.140 0.000 2.362 171 L HA 0.410 4.750 4.340 0.000 0.000 0.275 171 L C -0.214 176.511 176.870 -0.242 0.000 0.998 171 L CA -0.643 54.026 54.840 -0.284 0.000 0.820 171 L CB 2.090 44.006 42.059 -0.238 0.000 1.270 171 L HN 0.638 nan 8.230 nan 0.000 0.415 172 E N 3.495 123.502 120.200 -0.323 0.000 2.175 172 E HA 0.392 4.742 4.350 0.000 0.000 0.278 172 E C -1.182 175.245 176.600 -0.288 0.000 0.969 172 E CA -0.424 55.785 56.400 -0.317 0.000 0.796 172 E CB 1.400 30.991 29.700 -0.181 0.000 1.104 172 E HN 0.540 nan 8.360 nan 0.000 0.395 173 E N 2.768 122.834 120.200 -0.225 0.000 2.314 173 E HA 0.255 4.605 4.350 0.000 0.000 0.272 173 E C -1.203 175.437 176.600 0.066 0.000 0.884 173 E CA -0.686 55.643 56.400 -0.119 0.000 0.753 173 E CB 1.819 31.492 29.700 -0.045 0.000 1.213 173 E HN 0.586 nan 8.360 nan 0.000 0.432 174 H N 1.812 120.845 119.070 -0.062 0.000 2.472 174 H HA 0.322 4.878 4.556 0.001 0.000 0.335 174 H C 0.754 176.065 175.328 -0.028 0.000 1.136 174 H CA -0.515 55.506 56.048 -0.045 0.000 1.264 174 H CB 1.635 31.376 29.762 -0.035 0.000 1.486 174 H HN 0.313 nan 8.280 nan 0.000 0.517 175 L N 0.590 121.869 121.223 0.094 0.000 2.717 175 L HA 0.294 4.634 4.340 0.000 0.000 0.239 175 L C 0.102 176.985 176.870 0.021 0.000 1.086 175 L CA 0.473 55.333 54.840 0.035 0.000 0.897 175 L CB 0.568 42.629 42.059 0.003 0.000 1.214 175 L HN 0.570 nan 8.230 nan 0.000 0.508 176 E N -0.783 119.426 120.200 0.014 0.000 2.372 176 E HA 0.487 4.837 4.350 0.000 0.000 0.279 176 E C -1.682 174.906 176.600 -0.020 0.000 0.946 176 E CA -0.590 55.808 56.400 -0.003 0.000 0.769 176 E CB 2.862 32.554 29.700 -0.013 0.000 1.230 176 E HN 0.001 nan 8.360 nan 0.000 0.442 177 c N 1.102 119.695 118.600 -0.012 0.000 3.044 177 c HA 1.035 5.606 4.570 0.000 0.000 0.315 177 c C -0.677 173.402 174.090 -0.018 0.000 1.320 177 c CA -0.612 55.705 56.329 -0.020 0.000 1.582 177 c CB 1.300 43.813 42.510 0.006 0.000 2.039 177 c HN 0.840 nan 8.230 nan 0.000 0.466 178 A N -0.345 122.462 122.820 -0.021 0.000 2.594 178 A HA 0.639 4.959 4.320 0.000 0.000 0.296 178 A C -1.305 176.270 177.584 -0.016 0.000 1.056 178 A CA -0.285 51.742 52.037 -0.017 0.000 0.693 178 A CB 0.235 19.224 19.000 -0.019 0.000 1.278 178 A HN 0.941 nan 8.150 nan 0.000 0.408 179 c N 2.051 120.643 118.600 -0.014 0.000 2.464 179 c HA 0.672 5.242 4.570 0.000 0.000 0.370 179 c C 0.938 175.020 174.090 -0.013 0.000 1.267 179 c CA 0.690 57.011 56.329 -0.013 0.000 1.781 179 c CB -0.831 41.671 42.510 -0.014 0.000 2.431 179 c HN 1.167 nan 8.230 nan 0.000 0.556 180 A N 3.495 126.307 122.820 -0.012 0.000 2.393 180 A HA 0.680 5.000 4.320 0.000 0.000 0.306 180 A C -0.082 177.497 177.584 -0.009 0.000 1.050 180 A CA -0.255 51.775 52.037 -0.012 0.000 0.724 180 A CB 0.925 19.916 19.000 -0.015 0.000 1.248 180 A HN 0.708 nan 8.150 nan 0.000 0.424 181 T N 1.116 115.666 114.554 -0.008 0.000 2.932 181 T HA 0.580 4.931 4.350 0.000 0.000 0.312 181 T C 0.417 175.113 174.700 -0.005 0.000 1.071 181 T CA 1.753 63.849 62.100 -0.006 0.000 1.128 181 T CB -0.080 68.785 68.868 -0.005 0.000 0.984 181 T HN 2.374 nan 8.240 nan 0.000 0.549 182 T N 0.000 114.552 114.554 -0.004 0.000 3.816 182 T HA 0.000 4.350 4.350 0.000 0.000 0.228 182 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 182 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 182 T HN 0.000 nan 8.240 nan 0.000 0.658