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 1lqw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTMKDIIRD GHPTLRQKAA ELELPLTKEE KETLIAMREF LVNSQDEEIA DATA SEQUENCE KRYGLRSGVG LAAPQINISK RMIAVLIPDD GSGKSYDYML VNPKIVSHSV DATA SEQUENCE QEAYLPTGEG CLSVDDNVAG LVHRHNRITI KAKDIEGNDI QLRLKGYPAI DATA SEQUENCE VFQHEIDHLN GVMFYDHIDK NHPLQPHTDA VEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.527 32.600 -0.122 0.000 1.302 2 L N 2.618 123.859 121.223 0.030 0.000 2.397 2 L HA 0.646 4.986 4.340 0.001 0.000 0.271 2 L C 0.558 177.528 176.870 0.166 0.000 1.148 2 L CA 0.090 54.955 54.840 0.042 0.000 0.825 2 L CB 1.374 43.416 42.059 -0.029 0.000 1.117 2 L HN 0.998 nan 8.230 nan 0.000 0.456 3 T N -1.129 113.487 114.554 0.105 0.000 2.724 3 T HA 0.344 4.695 4.350 0.001 0.000 0.274 3 T C 0.914 175.723 174.700 0.183 0.000 0.984 3 T CA -0.961 61.257 62.100 0.197 0.000 1.024 3 T CB 1.113 70.053 68.868 0.120 0.000 1.320 3 T HN 0.316 nan 8.240 nan 0.000 0.555 4 M N 0.748 120.472 119.600 0.205 0.000 2.319 4 M HA 0.042 4.522 4.480 0.001 0.000 0.265 4 M C 1.995 178.329 176.300 0.058 0.000 1.068 4 M CA 1.414 56.803 55.300 0.148 0.000 1.118 4 M CB -1.301 31.393 32.600 0.156 0.000 1.395 4 M HN 0.748 nan 8.290 nan 0.000 0.435 5 K N -0.440 119.991 120.400 0.052 0.000 2.283 5 K HA -0.108 4.212 4.320 0.001 0.000 0.202 5 K C 0.900 177.497 176.600 -0.005 0.000 1.048 5 K CA 1.018 57.322 56.287 0.028 0.000 0.948 5 K CB -0.283 32.237 32.500 0.034 0.000 0.742 5 K HN 0.304 nan 8.250 nan 0.000 0.458 6 D N 1.065 121.443 120.400 -0.037 0.000 2.317 6 D HA 0.008 4.649 4.640 0.001 0.000 0.211 6 D C 0.541 176.763 176.300 -0.129 0.000 0.966 6 D CA 0.492 54.441 54.000 -0.085 0.000 0.876 6 D CB 0.206 40.935 40.800 -0.118 0.000 0.927 6 D HN 0.129 nan 8.370 nan 0.000 0.519 7 I N 3.381 123.874 120.570 -0.128 0.000 2.436 7 I HA 0.106 4.276 4.170 0.001 0.000 0.289 7 I C 1.035 177.104 176.117 -0.079 0.000 1.083 7 I CA -0.515 60.700 61.300 -0.141 0.000 1.372 7 I CB -0.009 37.924 38.000 -0.112 0.000 1.408 7 I HN -0.096 nan 8.210 nan 0.000 0.516 8 I N 5.472 125.974 120.570 -0.114 0.000 2.764 8 I HA 0.458 4.628 4.170 0.001 0.000 0.294 8 I C 0.240 176.356 176.117 -0.001 0.000 1.045 8 I CA -0.695 60.563 61.300 -0.069 0.000 1.340 8 I CB 0.627 38.467 38.000 -0.267 0.000 1.436 8 I HN 0.366 nan 8.210 nan 0.000 0.567 9 R N 2.103 122.650 120.500 0.079 0.000 2.758 9 R HA 0.316 4.656 4.340 0.001 0.000 0.265 9 R C -1.068 175.309 176.300 0.128 0.000 1.016 9 R CA -1.243 54.915 56.100 0.096 0.000 1.040 9 R CB 0.357 30.710 30.300 0.088 0.000 1.152 9 R HN 0.726 nan 8.270 nan 0.000 0.503 10 D N -0.211 120.269 120.400 0.133 0.000 2.451 10 D HA 0.237 4.878 4.640 0.001 0.000 0.254 10 D C 0.977 177.346 176.300 0.114 0.000 1.204 10 D CA 2.043 56.132 54.000 0.149 0.000 0.896 10 D CB 0.188 41.096 40.800 0.179 0.000 1.136 10 D HN 0.665 nan 8.370 nan 0.000 0.499 11 G N 3.469 112.338 108.800 0.116 0.000 2.705 11 G HA2 -0.209 3.751 3.960 0.001 0.000 0.193 11 G HA3 -0.209 3.751 3.960 0.001 0.000 0.193 11 G C 0.137 175.084 174.900 0.078 0.000 1.015 11 G CA -0.321 44.825 45.100 0.076 0.000 0.743 11 G HN 0.698 nan 8.290 nan 0.000 0.476 12 H N 2.763 121.850 119.070 0.028 0.000 2.848 12 H HA 0.313 4.870 4.556 0.001 0.000 0.317 12 H C -1.271 174.067 175.328 0.017 0.000 1.046 12 H CA -0.701 55.357 56.048 0.017 0.000 1.470 12 H CB 1.754 31.523 29.762 0.012 0.000 1.483 12 H HN 0.058 nan 8.280 nan 0.000 0.548 13 P HA -0.110 nan 4.420 nan 0.000 0.219 13 P C 1.312 178.717 177.300 0.174 0.000 1.146 13 P CA 1.265 64.441 63.100 0.127 0.000 0.808 13 P CB 0.324 32.054 31.700 0.050 0.000 0.779 14 T N -0.498 114.246 114.554 0.317 0.000 2.833 14 T HA -0.072 4.279 4.350 0.001 0.000 0.269 14 T C 1.569 176.291 174.700 0.037 0.000 1.054 14 T CA 0.922 63.090 62.100 0.112 0.000 1.135 14 T CB -0.729 68.129 68.868 -0.018 0.000 0.869 14 T HN 0.121 nan 8.240 nan 0.000 0.466 15 L N 0.171 121.426 121.223 0.052 0.000 2.465 15 L HA 0.060 4.400 4.340 0.001 0.000 0.224 15 L C 2.404 179.309 176.870 0.058 0.000 1.145 15 L CA 0.686 55.554 54.840 0.047 0.000 0.834 15 L CB -0.131 41.970 42.059 0.069 0.000 0.944 15 L HN -0.006 nan 8.230 nan 0.000 0.451 16 R N -0.697 119.835 120.500 0.053 0.000 2.397 16 R HA 0.210 4.551 4.340 0.001 0.000 0.241 16 R C 0.385 176.698 176.300 0.021 0.000 0.914 16 R CA 0.062 56.179 56.100 0.029 0.000 1.071 16 R CB 0.141 30.459 30.300 0.030 0.000 1.116 16 R HN 0.434 nan 8.270 nan 0.000 0.524 17 Q N 0.762 120.579 119.800 0.029 0.000 2.318 17 Q HA 0.177 4.518 4.340 0.001 0.000 0.222 17 Q C -0.106 175.904 176.000 0.016 0.000 1.003 17 Q CA -0.080 55.735 55.803 0.021 0.000 0.936 17 Q CB 1.111 29.864 28.738 0.025 0.000 1.204 17 Q HN -0.192 nan 8.270 nan 0.000 0.524 18 K N 0.915 121.322 120.400 0.012 0.000 2.268 18 K HA 0.374 4.695 4.320 0.001 0.000 0.276 18 K C -0.921 175.687 176.600 0.013 0.000 1.080 18 K CA -0.309 55.985 56.287 0.012 0.000 0.910 18 K CB 0.644 33.150 32.500 0.009 0.000 1.163 18 K HN 0.662 nan 8.250 nan 0.000 0.465 19 A N 3.302 126.131 122.820 0.015 0.000 2.531 19 A HA 0.311 4.632 4.320 0.001 0.000 0.236 19 A C 0.102 177.693 177.584 0.013 0.000 1.062 19 A CA 0.098 52.142 52.037 0.012 0.000 0.760 19 A CB 0.199 19.207 19.000 0.013 0.000 0.995 19 A HN 0.872 nan 8.150 nan 0.000 0.501 20 A N 2.369 125.195 122.820 0.010 0.000 2.388 20 A HA 0.456 4.777 4.320 0.001 0.000 0.257 20 A C 0.490 178.081 177.584 0.012 0.000 1.095 20 A CA -0.422 51.621 52.037 0.010 0.000 0.791 20 A CB 0.109 19.113 19.000 0.008 0.000 1.029 20 A HN 0.833 nan 8.150 nan 0.000 0.489 21 E N 0.814 121.022 120.200 0.013 0.000 2.392 21 E HA 0.179 4.529 4.350 0.001 0.000 0.264 21 E C -0.726 175.881 176.600 0.013 0.000 1.024 21 E CA 0.215 56.624 56.400 0.014 0.000 0.903 21 E CB 0.647 30.355 29.700 0.014 0.000 0.963 21 E HN 0.490 nan 8.360 nan 0.000 0.432 22 L N 2.829 124.061 121.223 0.014 0.000 2.334 22 L HA 0.179 4.520 4.340 0.001 0.000 0.277 22 L C 0.885 177.763 176.870 0.013 0.000 1.075 22 L CA -0.124 54.723 54.840 0.013 0.000 0.804 22 L CB 0.793 42.861 42.059 0.015 0.000 1.174 22 L HN 0.339 nan 8.230 nan 0.000 0.438 23 E N 2.641 122.848 120.200 0.011 0.000 2.318 23 E HA 0.528 4.879 4.350 0.001 0.000 0.265 23 E C -1.147 175.460 176.600 0.012 0.000 1.069 23 E CA -0.658 55.748 56.400 0.010 0.000 0.893 23 E CB 1.318 31.023 29.700 0.009 0.000 1.076 23 E HN 0.299 nan 8.360 nan 0.000 0.414 24 L N 2.271 123.501 121.223 0.012 0.000 2.362 24 L HA 0.418 4.759 4.340 0.001 0.000 0.271 24 L C -1.859 175.018 176.870 0.011 0.000 1.002 24 L CA -1.760 53.088 54.840 0.013 0.000 0.818 24 L CB 1.171 43.239 42.059 0.015 0.000 1.298 24 L HN 0.503 nan 8.230 nan 0.000 0.420 25 P HA 0.237 nan 4.420 nan 0.000 0.272 25 P C -0.632 176.675 177.300 0.011 0.000 1.230 25 P CA -0.538 62.570 63.100 0.012 0.000 0.788 25 P CB 0.810 32.516 31.700 0.011 0.000 0.949 26 L N 0.625 121.855 121.223 0.013 0.000 2.476 26 L HA 0.164 4.505 4.340 0.001 0.000 0.264 26 L C 1.553 178.428 176.870 0.009 0.000 1.224 26 L CA -0.369 54.478 54.840 0.011 0.000 0.821 26 L CB -0.114 41.953 42.059 0.014 0.000 1.101 26 L HN 0.591 nan 8.230 nan 0.000 0.488 27 T N -2.392 112.166 114.554 0.007 0.000 2.849 27 T HA 0.124 4.475 4.350 0.001 0.000 0.284 27 T C 0.878 175.581 174.700 0.005 0.000 1.004 27 T CA -0.699 61.404 62.100 0.005 0.000 1.021 27 T CB 1.270 70.139 68.868 0.003 0.000 1.013 27 T HN 0.693 nan 8.240 nan 0.000 0.527 28 K N 0.385 120.787 120.400 0.004 0.000 2.074 28 K HA -0.236 4.085 4.320 0.001 0.000 0.209 28 K C 2.148 178.749 176.600 0.002 0.000 1.048 28 K CA 1.988 58.277 56.287 0.003 0.000 0.926 28 K CB -0.197 32.304 32.500 0.002 0.000 0.713 28 K HN 0.858 nan 8.250 nan 0.000 0.444 29 E N 0.496 120.696 120.200 0.000 0.000 2.072 29 E HA -0.203 4.148 4.350 0.001 0.000 0.191 29 E C 1.624 178.222 176.600 -0.003 0.000 0.985 29 E CA 1.356 57.754 56.400 -0.002 0.000 0.801 29 E CB 0.083 29.781 29.700 -0.004 0.000 0.750 29 E HN 0.411 nan 8.360 nan 0.000 0.452 30 E N 0.366 120.565 120.200 -0.001 0.000 2.110 30 E HA -0.169 4.181 4.350 0.001 0.000 0.193 30 E C 2.073 178.675 176.600 0.003 0.000 0.988 30 E CA 0.983 57.383 56.400 -0.001 0.000 0.804 30 E CB 0.080 29.782 29.700 0.003 0.000 0.745 30 E HN 0.188 nan 8.360 nan 0.000 0.458 31 K N 0.787 121.190 120.400 0.005 0.000 2.057 31 K HA -0.150 4.170 4.320 0.001 0.000 0.206 31 K C 2.041 178.644 176.600 0.005 0.000 1.050 31 K CA 1.188 57.480 56.287 0.008 0.000 0.935 31 K CB -0.026 32.479 32.500 0.009 0.000 0.715 31 K HN 0.144 nan 8.250 nan 0.000 0.439 32 E N 0.051 120.251 120.200 0.001 0.000 2.110 32 E HA -0.171 4.180 4.350 0.001 0.000 0.193 32 E C 2.145 178.742 176.600 -0.005 0.000 0.988 32 E CA 1.747 58.147 56.400 -0.001 0.000 0.804 32 E CB -0.151 29.547 29.700 -0.004 0.000 0.745 32 E HN 0.418 nan 8.360 nan 0.000 0.458 33 T N 0.171 114.720 114.554 -0.009 0.000 2.812 33 T HA -0.119 4.232 4.350 0.001 0.000 0.264 33 T C 1.957 176.649 174.700 -0.013 0.000 1.042 33 T CA 0.576 62.665 62.100 -0.018 0.000 1.140 33 T CB -0.188 68.664 68.868 -0.027 0.000 0.870 33 T HN 0.017 nan 8.240 nan 0.000 0.445 34 L N 0.911 122.132 121.223 -0.003 0.000 2.046 34 L HA 0.202 4.542 4.340 0.001 0.000 0.208 34 L C 2.410 179.288 176.870 0.013 0.000 1.077 34 L CA 1.392 56.236 54.840 0.006 0.000 0.747 34 L CB -0.764 41.304 42.059 0.016 0.000 0.896 34 L HN 0.392 nan 8.230 nan 0.000 0.432 35 I N -0.957 119.620 120.570 0.011 0.000 2.315 35 I HA -0.262 3.909 4.170 0.001 0.000 0.248 35 I C 2.458 178.584 176.117 0.016 0.000 1.117 35 I CA 1.077 62.385 61.300 0.013 0.000 1.404 35 I CB -0.489 37.515 38.000 0.008 0.000 1.071 35 I HN 0.303 nan 8.210 nan 0.000 0.419 36 A N 0.305 123.131 122.820 0.010 0.000 1.969 36 A HA -0.166 4.154 4.320 0.001 0.000 0.218 36 A C 2.312 179.921 177.584 0.042 0.000 1.169 36 A CA 1.295 53.342 52.037 0.017 0.000 0.635 36 A CB -0.444 18.555 19.000 -0.002 0.000 0.810 36 A HN 0.311 nan 8.150 nan 0.000 0.445 37 M N -1.277 118.335 119.600 0.021 0.000 2.099 37 M HA -0.110 4.371 4.480 0.001 0.000 0.262 37 M C 2.377 178.732 176.300 0.092 0.000 1.067 37 M CA 1.861 57.178 55.300 0.028 0.000 1.124 37 M CB -0.229 32.363 32.600 -0.013 0.000 1.353 37 M HN 0.503 nan 8.290 nan 0.000 0.410 38 R N 0.313 120.849 120.500 0.060 0.000 2.092 38 R HA -0.203 4.137 4.340 0.001 0.000 0.231 38 R C 1.968 178.303 176.300 0.058 0.000 1.119 38 R CA 1.784 57.917 56.100 0.055 0.000 0.970 38 R CB -0.116 30.202 30.300 0.031 0.000 0.864 38 R HN 0.176 nan 8.270 nan 0.000 0.440 39 E N 0.073 120.306 120.200 0.055 0.000 2.153 39 E HA -0.199 4.151 4.350 0.001 0.000 0.194 39 E C 1.524 178.154 176.600 0.050 0.000 0.988 39 E CA 1.274 57.695 56.400 0.034 0.000 0.811 39 E CB -0.406 29.306 29.700 0.020 0.000 0.746 39 E HN 0.442 nan 8.360 nan 0.000 0.466 40 F N 0.377 120.300 119.950 -0.046 0.000 2.134 40 F HA -0.094 4.433 4.527 0.000 0.000 0.299 40 F C 1.721 177.502 175.800 -0.033 0.000 1.097 40 F CA 1.271 59.242 58.000 -0.047 0.000 1.264 40 F CB -0.114 38.859 39.000 -0.046 0.000 1.001 40 F HN 0.026 nan 8.300 nan 0.000 0.479 41 L N -0.545 120.732 121.223 0.091 0.000 2.017 41 L HA -0.219 4.121 4.340 0.001 0.000 0.208 41 L C 2.427 179.242 176.870 -0.091 0.000 1.073 41 L CA 1.177 56.012 54.840 -0.010 0.000 0.745 41 L CB -0.967 41.130 42.059 0.063 0.000 0.894 41 L HN 0.036 nan 8.230 nan 0.000 0.432 42 V N 0.256 120.137 119.914 -0.056 0.000 2.332 42 V HA -0.288 3.833 4.120 0.001 0.000 0.248 42 V C 2.269 178.307 176.094 -0.093 0.000 1.055 42 V CA 1.885 64.151 62.300 -0.056 0.000 1.038 42 V CB -0.697 31.105 31.823 -0.034 0.000 0.651 42 V HN 0.495 nan 8.190 nan 0.000 0.450 43 N N 0.726 119.342 118.700 -0.140 0.000 2.084 43 N HA -0.140 4.600 4.740 0.001 0.000 0.190 43 N C 2.159 177.554 175.510 -0.192 0.000 1.030 43 N CA 1.902 54.858 53.050 -0.156 0.000 0.849 43 N CB -0.607 37.760 38.487 -0.201 0.000 1.012 43 N HN 0.633 nan 8.380 nan 0.000 0.423 44 S N 0.466 115.963 115.700 -0.339 0.000 2.442 44 S HA -0.110 4.361 4.470 0.001 0.000 0.236 44 S C 1.641 176.148 174.600 -0.156 0.000 1.007 44 S CA 0.896 58.908 58.200 -0.313 0.000 0.965 44 S CB -0.224 62.689 63.200 -0.479 0.000 0.773 44 S HN 0.350 nan 8.310 nan 0.000 0.504 45 Q N 0.596 120.326 119.800 -0.117 0.000 2.424 45 Q HA 0.173 4.514 4.340 0.001 0.000 0.204 45 Q C -0.036 175.936 176.000 -0.047 0.000 0.933 45 Q CA 0.232 55.996 55.803 -0.064 0.000 0.929 45 Q CB 0.120 28.832 28.738 -0.043 0.000 1.037 45 Q HN 0.572 nan 8.270 nan 0.000 0.511 46 D N 0.950 121.319 120.400 -0.051 0.000 2.313 46 D HA -0.029 4.611 4.640 0.001 0.000 0.239 46 D C 0.674 176.959 176.300 -0.025 0.000 1.142 46 D CA 0.006 53.988 54.000 -0.030 0.000 0.847 46 D CB 1.221 42.008 40.800 -0.022 0.000 1.082 46 D HN 0.234 nan 8.370 nan 0.000 0.480 47 E N 3.696 123.883 120.200 -0.022 0.000 2.097 47 E HA -0.258 4.092 4.350 0.001 0.000 0.196 47 E C 1.006 177.596 176.600 -0.017 0.000 1.000 47 E CA 1.374 57.762 56.400 -0.020 0.000 0.804 47 E CB -0.024 29.664 29.700 -0.019 0.000 0.740 47 E HN 0.486 nan 8.360 nan 0.000 0.454 48 E N 0.858 121.051 120.200 -0.012 0.000 2.047 48 E HA -0.120 4.230 4.350 0.001 0.000 0.191 48 E C 2.462 179.062 176.600 0.001 0.000 0.987 48 E CA 1.313 57.707 56.400 -0.011 0.000 0.799 48 E CB -0.252 29.445 29.700 -0.005 0.000 0.752 48 E HN 0.454 nan 8.360 nan 0.000 0.449 49 I N 1.604 122.193 120.570 0.031 0.000 2.202 49 I HA -0.219 3.951 4.170 0.001 0.000 0.242 49 I C 2.694 178.886 176.117 0.125 0.000 1.091 49 I CA 1.022 62.388 61.300 0.110 0.000 1.368 49 I CB -0.474 37.580 38.000 0.091 0.000 1.058 49 I HN 0.000 nan 8.210 nan 0.000 0.410 50 A N 1.044 123.885 122.820 0.034 0.000 1.940 50 A HA -0.284 4.037 4.320 0.001 0.000 0.219 50 A C 2.383 179.971 177.584 0.007 0.000 1.176 50 A CA 2.193 54.235 52.037 0.008 0.000 0.631 50 A CB -0.564 18.412 19.000 -0.040 0.000 0.814 50 A HN 0.415 nan 8.150 nan 0.000 0.446 51 K N -0.432 119.955 120.400 -0.021 0.000 2.097 51 K HA -0.102 4.219 4.320 0.001 0.000 0.205 51 K C 2.182 178.720 176.600 -0.103 0.000 1.050 51 K CA 1.160 57.419 56.287 -0.047 0.000 0.938 51 K CB -0.162 32.312 32.500 -0.044 0.000 0.718 51 K HN 0.437 nan 8.250 nan 0.000 0.442 52 R N -0.787 119.609 120.500 -0.173 0.000 2.092 52 R HA -0.116 4.225 4.340 0.001 0.000 0.231 52 R C 1.461 177.385 176.300 -0.627 0.000 1.119 52 R CA 1.465 57.318 56.100 -0.411 0.000 0.970 52 R CB -0.163 29.793 30.300 -0.573 0.000 0.864 52 R HN 0.347 nan 8.270 nan 0.000 0.440 53 Y N -0.629 119.662 120.300 -0.015 0.000 2.458 53 Y HA 0.267 4.817 4.550 0.001 0.000 0.256 53 Y C 1.246 177.148 175.900 0.003 0.000 1.159 53 Y CA 0.199 58.297 58.100 -0.004 0.000 1.261 53 Y CB 0.766 39.223 38.460 -0.005 0.000 1.119 53 Y HN 0.215 nan 8.280 nan 0.000 0.524 54 G N 1.536 110.369 108.800 0.054 0.000 2.272 54 G HA2 -0.279 3.681 3.960 0.001 0.000 0.280 54 G HA3 -0.279 3.681 3.960 0.001 0.000 0.280 54 G C -0.276 174.665 174.900 0.068 0.000 1.067 54 G CA -0.065 45.063 45.100 0.046 0.000 0.902 54 G HN 0.274 nan 8.290 nan 0.000 0.500 55 L N -0.882 120.368 121.223 0.045 0.000 2.375 55 L HA 0.575 4.915 4.340 0.001 0.000 0.271 55 L C 1.231 178.093 176.870 -0.013 0.000 1.107 55 L CA -0.859 53.980 54.840 -0.001 0.000 0.806 55 L CB 0.946 42.906 42.059 -0.165 0.000 1.146 55 L HN 0.127 nan 8.230 nan 0.000 0.447 56 R N 0.969 121.480 120.500 0.018 0.000 2.265 56 R HA 0.230 4.570 4.340 0.001 0.000 0.319 56 R C -0.206 176.081 176.300 -0.022 0.000 1.006 56 R CA -0.320 55.791 56.100 0.019 0.000 0.880 56 R CB 1.615 31.954 30.300 0.065 0.000 1.077 56 R HN 0.610 nan 8.270 nan 0.000 0.454 57 S N 1.437 117.116 115.700 -0.035 0.000 2.537 57 S HA 0.371 4.842 4.470 0.001 0.000 0.286 57 S C -0.020 174.568 174.600 -0.021 0.000 1.299 57 S CA -0.028 58.142 58.200 -0.050 0.000 1.067 57 S CB 0.572 63.749 63.200 -0.039 0.000 0.864 57 S HN 0.751 nan 8.310 nan 0.000 0.494 58 G N 1.393 110.180 108.800 -0.021 0.000 2.690 58 G HA2 0.507 4.467 3.960 0.001 0.000 0.293 58 G HA3 0.507 4.467 3.960 0.001 0.000 0.293 58 G C -0.005 174.894 174.900 -0.001 0.000 1.399 58 G CA -0.190 44.913 45.100 0.004 0.000 0.890 58 G HN 1.259 nan 8.290 nan 0.000 0.485 59 V N -2.010 117.891 119.914 -0.021 0.000 3.380 59 V HA 0.713 4.834 4.120 0.001 0.000 0.307 59 V C 0.602 176.641 176.094 -0.091 0.000 1.434 59 V CA 0.506 62.786 62.300 -0.033 0.000 1.075 59 V CB 0.231 32.047 31.823 -0.010 0.000 0.954 59 V HN 1.379 nan 8.190 nan 0.000 0.444 60 G N 0.331 109.084 108.800 -0.079 0.000 2.742 60 G HA2 0.659 4.619 3.960 0.001 0.000 0.296 60 G HA3 0.659 4.619 3.960 0.001 0.000 0.296 60 G C -2.302 172.589 174.900 -0.016 0.000 1.436 60 G CA -0.671 44.373 45.100 -0.094 0.000 0.928 60 G HN 0.350 nan 8.290 nan 0.000 0.520 61 L N 0.971 122.184 121.223 -0.017 0.000 2.493 61 L HA 0.874 5.214 4.340 0.001 0.000 0.265 61 L C -0.335 176.505 176.870 -0.050 0.000 0.954 61 L CA -0.584 54.238 54.840 -0.030 0.000 0.844 61 L CB 1.891 43.938 42.059 -0.021 0.000 1.302 61 L HN 1.124 nan 8.230 nan 0.000 0.405 62 A N 3.171 125.934 122.820 -0.096 0.000 2.340 62 A HA 0.792 5.113 4.320 0.001 0.000 0.331 62 A C 0.962 178.473 177.584 -0.122 0.000 1.140 62 A CA -0.024 51.967 52.037 -0.076 0.000 0.801 62 A CB 1.412 20.392 19.000 -0.032 0.000 1.234 62 A HN 1.297 nan 8.150 nan 0.000 0.469 63 A N 2.490 125.263 122.820 -0.078 0.000 1.927 63 A HA -0.078 4.242 4.320 0.001 0.000 0.220 63 A C -0.393 177.121 177.584 -0.116 0.000 1.185 63 A CA 2.423 54.408 52.037 -0.086 0.000 0.639 63 A CB -1.706 17.264 19.000 -0.050 0.000 0.820 63 A HN 0.600 nan 8.150 nan 0.000 0.451 64 P HA -0.184 nan 4.420 nan 0.000 0.217 64 P C 1.277 178.460 177.300 -0.196 0.000 1.148 64 P CA 1.467 64.491 63.100 -0.127 0.000 0.828 64 P CB -0.136 31.515 31.700 -0.081 0.000 0.783 65 Q N -0.759 118.896 119.800 -0.242 0.000 2.364 65 Q HA -0.054 4.287 4.340 0.001 0.000 0.207 65 Q C 1.439 177.298 176.000 -0.236 0.000 0.970 65 Q CA 0.794 56.440 55.803 -0.261 0.000 0.888 65 Q CB -0.355 28.198 28.738 -0.308 0.000 0.951 65 Q HN 0.442 nan 8.270 nan 0.000 0.469 66 I N -3.229 117.211 120.570 -0.217 0.000 3.762 66 I HA 0.253 4.424 4.170 0.001 0.000 0.333 66 I C -0.155 175.859 176.117 -0.172 0.000 1.566 66 I CA -0.445 60.736 61.300 -0.198 0.000 1.129 66 I CB -0.146 37.737 38.000 -0.194 0.000 1.218 66 I HN 0.094 nan 8.210 nan 0.000 0.456 67 N N 2.121 120.691 118.700 -0.215 0.000 2.758 67 N HA -0.153 4.588 4.740 0.001 0.000 0.248 67 N C -0.749 174.692 175.510 -0.115 0.000 1.076 67 N CA 0.188 53.110 53.050 -0.212 0.000 0.696 67 N CB -0.399 37.965 38.487 -0.204 0.000 0.979 67 N HN 0.582 nan 8.380 nan 0.000 0.550 68 I N 1.102 121.611 120.570 -0.101 0.000 2.493 68 I HA 0.049 4.219 4.170 0.001 0.000 0.279 68 I C 0.401 176.487 176.117 -0.051 0.000 1.045 68 I CA -0.396 60.867 61.300 -0.062 0.000 1.106 68 I CB 1.649 39.614 38.000 -0.058 0.000 1.216 68 I HN 0.027 nan 8.210 nan 0.000 0.459 69 S N 6.699 122.380 115.700 -0.033 0.000 4.175 69 S HA 0.253 4.723 4.470 0.001 0.000 0.193 69 S C -0.107 174.488 174.600 -0.009 0.000 1.373 69 S CA -0.052 58.137 58.200 -0.019 0.000 0.908 69 S CB -0.688 62.509 63.200 -0.006 0.000 1.547 69 S HN 0.450 nan 8.310 nan 0.000 0.440 70 K N 1.226 121.619 120.400 -0.011 0.000 2.435 70 K HA 0.382 4.702 4.320 0.001 0.000 0.251 70 K C -0.474 176.128 176.600 0.004 0.000 0.954 70 K CA -0.903 55.383 56.287 -0.002 0.000 0.820 70 K CB 1.482 33.980 32.500 -0.004 0.000 1.292 70 K HN 0.173 nan 8.250 nan 0.000 0.436 71 R N 2.920 123.428 120.500 0.013 0.000 4.154 71 R HA 0.153 4.494 4.340 0.001 0.000 0.186 71 R C -0.252 176.064 176.300 0.027 0.000 1.750 71 R CA 0.191 56.305 56.100 0.023 0.000 1.431 71 R CB -0.659 29.657 30.300 0.027 0.000 1.383 71 R HN 0.433 nan 8.270 nan 0.000 0.788 72 M N 0.904 120.516 119.600 0.020 0.000 2.446 72 M HA 0.591 5.072 4.480 0.001 0.000 0.294 72 M C -0.653 175.659 176.300 0.019 0.000 1.158 72 M CA -1.180 54.135 55.300 0.025 0.000 0.899 72 M CB 2.245 34.856 32.600 0.018 0.000 1.687 72 M HN 0.125 nan 8.290 nan 0.000 0.455 73 I N -0.434 120.155 120.570 0.031 0.000 3.074 73 I HA 1.062 5.232 4.170 0.001 0.000 0.310 73 I C -1.410 174.717 176.117 0.017 0.000 1.153 73 I CA -1.014 60.294 61.300 0.014 0.000 0.993 73 I CB 2.436 40.443 38.000 0.012 0.000 1.237 73 I HN 0.881 nan 8.210 nan 0.000 0.443 74 A N 3.368 126.182 122.820 -0.010 0.000 2.356 74 A HA 0.823 5.143 4.320 0.001 0.000 0.310 74 A C -1.179 176.370 177.584 -0.058 0.000 1.075 74 A CA -0.609 51.430 52.037 0.004 0.000 0.746 74 A CB 1.725 20.737 19.000 0.019 0.000 1.221 74 A HN 0.558 nan 8.150 nan 0.000 0.443 75 V N 2.809 122.685 119.914 -0.063 0.000 2.531 75 V HA 0.554 4.675 4.120 0.001 0.000 0.301 75 V C -1.071 175.020 176.094 -0.005 0.000 1.034 75 V CA -0.338 61.858 62.300 -0.173 0.000 0.865 75 V CB 1.548 33.016 31.823 -0.592 0.000 0.995 75 V HN 0.806 nan 8.190 nan 0.000 0.424 76 L N 7.003 128.221 121.223 -0.008 0.000 2.490 76 L HA 0.607 4.948 4.340 0.001 0.000 0.256 76 L C -0.829 176.082 176.870 0.068 0.000 1.089 76 L CA 0.299 55.166 54.840 0.046 0.000 0.916 76 L CB 0.884 42.957 42.059 0.023 0.000 1.188 76 L HN 0.569 nan 8.230 nan 0.000 0.476 77 I N 6.929 127.589 120.570 0.149 0.000 2.297 77 I HA 0.364 4.534 4.170 0.001 0.000 0.291 77 I C -1.808 174.435 176.117 0.210 0.000 1.033 77 I CA -1.652 59.765 61.300 0.195 0.000 1.253 77 I CB 1.183 39.331 38.000 0.247 0.000 1.396 77 I HN 0.417 nan 8.210 nan 0.000 0.476 78 P HA 0.043 nan 4.420 nan 0.000 0.273 78 P C -0.127 177.241 177.300 0.113 0.000 1.250 78 P CA -0.103 63.055 63.100 0.097 0.000 0.793 78 P CB 1.526 33.260 31.700 0.056 0.000 1.011 79 D N -0.103 120.338 120.400 0.068 0.000 2.087 79 D HA -0.126 4.515 4.640 0.001 0.000 0.201 79 D C -0.254 176.070 176.300 0.040 0.000 0.980 79 D CA 1.213 55.246 54.000 0.056 0.000 0.849 79 D CB -0.683 40.132 40.800 0.025 0.000 1.001 79 D HN 0.335 nan 8.370 nan 0.000 0.452 80 D N -0.958 119.454 120.400 0.019 0.000 2.828 80 D HA -0.098 4.542 4.640 0.001 0.000 0.241 80 D C 1.008 177.309 176.300 0.002 0.000 1.142 80 D CA 1.221 55.223 54.000 0.004 0.000 0.755 80 D CB -1.456 39.340 40.800 -0.006 0.000 1.014 80 D HN 0.571 nan 8.370 nan 0.000 0.420 81 G N -0.563 108.239 108.800 0.003 0.000 2.267 81 G HA2 -0.405 3.555 3.960 0.001 0.000 0.257 81 G HA3 -0.405 3.555 3.960 0.001 0.000 0.257 81 G C 1.246 176.150 174.900 0.006 0.000 0.998 81 G CA 1.222 46.324 45.100 0.002 0.000 0.620 81 G HN 1.185 nan 8.290 nan 0.000 0.529 82 S N -0.145 115.564 115.700 0.016 0.000 2.446 82 S HA 0.385 4.856 4.470 0.001 0.000 0.225 82 S C 2.424 177.034 174.600 0.016 0.000 1.016 82 S CA 1.707 59.920 58.200 0.021 0.000 0.943 82 S CB 0.064 63.288 63.200 0.040 0.000 0.786 82 S HN 2.468 nan 8.310 nan 0.000 0.508 83 G N 0.741 109.547 108.800 0.010 0.000 2.175 83 G HA2 -0.222 3.738 3.960 0.001 0.000 0.244 83 G HA3 -0.222 3.738 3.960 0.001 0.000 0.244 83 G C -0.098 174.791 174.900 -0.019 0.000 0.982 83 G CA 0.202 45.300 45.100 -0.005 0.000 0.641 83 G HN 0.589 nan 8.290 nan 0.000 0.527 84 K N 1.212 121.612 120.400 -0.001 0.000 2.339 84 K HA 0.591 4.912 4.320 0.001 0.000 0.264 84 K C -0.119 176.466 176.600 -0.025 0.000 0.986 84 K CA 0.191 56.455 56.287 -0.039 0.000 0.866 84 K CB 1.616 34.145 32.500 0.047 0.000 1.103 84 K HN 0.439 nan 8.250 nan 0.000 0.441 85 S N 1.790 117.382 115.700 -0.179 0.000 2.595 85 S HA 0.602 5.073 4.470 0.001 0.000 0.281 85 S C -1.295 173.132 174.600 -0.288 0.000 1.117 85 S CA -0.881 57.282 58.200 -0.063 0.000 0.873 85 S CB 0.860 64.051 63.200 -0.015 0.000 1.108 85 S HN 0.404 nan 8.310 nan 0.000 0.477 86 Y N 0.162 120.534 120.300 0.120 0.000 2.406 86 Y HA 0.656 5.207 4.550 0.001 0.000 0.340 86 Y C -0.702 175.231 175.900 0.056 0.000 0.975 86 Y CA -0.782 57.437 58.100 0.198 0.000 1.056 86 Y CB 2.074 40.784 38.460 0.418 0.000 1.210 86 Y HN 0.803 nan 8.280 nan 0.000 0.448 87 D N 2.919 123.254 120.400 -0.109 0.000 2.336 87 D HA 0.306 4.947 4.640 0.001 0.000 0.248 87 D C -1.904 174.128 176.300 -0.446 0.000 1.326 87 D CA -0.404 53.492 54.000 -0.175 0.000 0.973 87 D CB 0.272 40.963 40.800 -0.181 0.000 1.255 87 D HN 0.412 nan 8.370 nan 0.000 0.558 88 Y N 1.410 121.791 120.300 0.136 0.000 2.492 88 Y HA 0.535 5.084 4.550 -0.001 0.000 0.346 88 Y C 0.166 176.116 175.900 0.083 0.000 0.997 88 Y CA -0.962 57.221 58.100 0.139 0.000 1.025 88 Y CB 2.268 40.883 38.460 0.258 0.000 1.263 88 Y HN 0.093 nan 8.280 nan 0.000 0.454 89 M N 4.857 124.598 119.600 0.235 0.000 2.046 89 M HA 0.503 4.984 4.480 0.001 0.000 0.309 89 M C -1.550 174.848 176.300 0.164 0.000 0.935 89 M CA -0.172 55.214 55.300 0.142 0.000 0.915 89 M CB 1.175 33.826 32.600 0.084 0.000 1.474 89 M HN 0.439 nan 8.290 nan 0.000 0.415 90 L N 2.731 124.045 121.223 0.150 0.000 2.333 90 L HA 0.814 5.155 4.340 0.001 0.000 0.269 90 L C -0.731 176.192 176.870 0.088 0.000 1.010 90 L CA -1.165 53.755 54.840 0.134 0.000 0.818 90 L CB 2.448 44.606 42.059 0.165 0.000 1.306 90 L HN 0.321 nan 8.230 nan 0.000 0.430 91 V N 1.513 121.470 119.914 0.072 0.000 2.680 91 V HA 0.356 4.476 4.120 0.001 0.000 0.309 91 V C -0.395 175.727 176.094 0.047 0.000 1.052 91 V CA -0.616 61.715 62.300 0.052 0.000 0.908 91 V CB 1.851 33.699 31.823 0.042 0.000 1.001 91 V HN 0.925 nan 8.190 nan 0.000 0.431 92 N N 2.469 121.194 118.700 0.041 0.000 2.714 92 N HA -0.120 4.621 4.740 0.001 0.000 0.252 92 N C -2.360 173.175 175.510 0.041 0.000 1.014 92 N CA 0.560 53.632 53.050 0.037 0.000 0.735 92 N CB -1.229 37.275 38.487 0.028 0.000 0.924 92 N HN 0.505 nan 8.380 nan 0.000 0.540 93 P HA 0.229 nan 4.420 nan 0.000 0.276 93 P C -0.147 177.185 177.300 0.053 0.000 1.230 93 P CA 0.269 63.406 63.100 0.061 0.000 0.776 93 P CB 1.355 33.117 31.700 0.103 0.000 0.888 94 K N 3.249 123.672 120.400 0.038 0.000 2.525 94 K HA 0.410 4.730 4.320 0.001 0.000 0.254 94 K C -0.677 175.942 176.600 0.032 0.000 0.934 94 K CA -0.901 55.409 56.287 0.039 0.000 0.802 94 K CB 1.914 34.432 32.500 0.031 0.000 1.295 94 K HN 0.393 nan 8.250 nan 0.000 0.433 95 I N 5.293 125.894 120.570 0.053 0.000 2.363 95 I HA -0.012 4.159 4.170 0.001 0.000 0.292 95 I C 1.623 177.773 176.117 0.055 0.000 1.075 95 I CA -0.259 61.079 61.300 0.062 0.000 1.333 95 I CB 1.034 39.105 38.000 0.119 0.000 1.415 95 I HN 0.502 nan 8.210 nan 0.000 0.502 96 V N 2.649 122.573 119.914 0.017 0.000 2.725 96 V HA 0.087 4.208 4.120 0.001 0.000 0.247 96 V C 0.826 176.901 176.094 -0.031 0.000 1.058 96 V CA 0.961 63.258 62.300 -0.004 0.000 1.080 96 V CB -0.137 31.674 31.823 -0.019 0.000 0.713 96 V HN 0.738 nan 8.190 nan 0.000 0.465 97 S N 0.409 116.088 115.700 -0.036 0.000 2.607 97 S HA 0.792 5.262 4.470 0.001 0.000 0.273 97 S C -0.832 173.731 174.600 -0.062 0.000 1.148 97 S CA -0.042 58.088 58.200 -0.118 0.000 0.833 97 S CB 2.203 65.335 63.200 -0.113 0.000 1.130 97 S HN 1.261 nan 8.310 nan 0.000 0.470 98 H N -1.688 117.300 119.070 -0.136 0.000 2.969 98 H HA 0.692 5.248 4.556 0.001 0.000 0.304 98 H C -0.619 174.592 175.328 -0.194 0.000 1.400 98 H CA -0.385 55.553 56.048 -0.184 0.000 1.182 98 H CB 0.258 29.805 29.762 -0.359 0.000 1.865 98 H HN 0.889 nan 8.280 nan 0.000 0.512 99 S N -0.098 115.660 115.700 0.096 0.000 2.655 99 S HA 0.330 4.800 4.470 0.001 0.000 0.265 99 S C 0.704 175.404 174.600 0.167 0.000 1.240 99 S CA -0.131 58.119 58.200 0.082 0.000 0.986 99 S CB 1.252 64.508 63.200 0.093 0.000 0.985 99 S HN 0.538 nan 8.310 nan 0.000 0.562 100 V N 0.357 120.341 119.914 0.116 0.000 2.599 100 V HA 0.062 4.182 4.120 0.001 0.000 0.245 100 V C 1.533 177.728 176.094 0.169 0.000 1.046 100 V CA 1.002 63.388 62.300 0.143 0.000 1.065 100 V CB -1.044 30.826 31.823 0.078 0.000 0.703 100 V HN 0.949 nan 8.190 nan 0.000 0.464 101 Q N 1.459 121.338 119.800 0.132 0.000 2.304 101 Q HA -0.045 4.296 4.340 0.001 0.000 0.301 101 Q C -0.168 175.939 176.000 0.178 0.000 1.063 101 Q CA 0.687 56.570 55.803 0.133 0.000 0.947 101 Q CB 0.458 29.258 28.738 0.103 0.000 1.201 101 Q HN 0.621 nan 8.270 nan 0.000 0.389 102 E N 0.784 121.097 120.200 0.189 0.000 2.254 102 E HA 0.784 5.134 4.350 0.001 0.000 0.258 102 E C -1.317 175.416 176.600 0.223 0.000 1.033 102 E CA -0.825 55.708 56.400 0.222 0.000 0.893 102 E CB 1.728 31.598 29.700 0.282 0.000 1.204 102 E HN 0.704 nan 8.360 nan 0.000 0.425 103 A N 0.808 123.761 122.820 0.222 0.000 2.606 103 A HA 0.688 5.008 4.320 0.001 0.000 0.293 103 A C -1.928 175.775 177.584 0.197 0.000 1.082 103 A CA -0.671 51.466 52.037 0.167 0.000 0.685 103 A CB 1.048 20.091 19.000 0.072 0.000 1.284 103 A HN 0.655 nan 8.150 nan 0.000 0.408 104 Y N -0.938 119.339 120.300 -0.038 0.000 2.604 104 Y HA 0.716 5.266 4.550 0.001 0.000 0.331 104 Y C -1.919 173.935 175.900 -0.076 0.000 1.158 104 Y CA -1.498 56.523 58.100 -0.132 0.000 1.056 104 Y CB 0.677 38.917 38.460 -0.368 0.000 1.330 104 Y HN 0.459 nan 8.280 nan 0.000 0.457 105 L N 5.184 126.392 121.223 -0.027 0.000 2.290 105 L HA 0.419 4.759 4.340 0.001 0.000 0.284 105 L C -1.357 175.523 176.870 0.016 0.000 1.078 105 L CA -2.780 52.019 54.840 -0.068 0.000 0.815 105 L CB 0.749 42.811 42.059 0.004 0.000 1.162 105 L HN 0.632 nan 8.230 nan 0.000 0.435 106 P HA -0.155 nan 4.420 nan 0.000 0.217 106 P C 0.848 178.201 177.300 0.088 0.000 1.148 106 P CA 1.379 64.527 63.100 0.081 0.000 0.828 106 P CB 0.055 31.748 31.700 -0.012 0.000 0.783 107 T N -4.749 109.823 114.554 0.031 0.000 3.144 107 T HA 0.459 4.810 4.350 0.001 0.000 0.249 107 T C 1.053 175.773 174.700 0.035 0.000 1.089 107 T CA 0.160 62.276 62.100 0.026 0.000 0.989 107 T CB -0.486 68.380 68.868 -0.003 0.000 0.992 107 T HN 0.391 nan 8.240 nan 0.000 0.540 108 G N 1.086 109.916 108.800 0.050 0.000 2.632 108 G HA2 -0.097 3.863 3.960 0.001 0.000 0.224 108 G HA3 -0.097 3.863 3.960 0.001 0.000 0.224 108 G C -1.034 173.859 174.900 -0.012 0.000 1.341 108 G CA -0.516 44.617 45.100 0.055 0.000 0.880 108 G HN 0.597 nan 8.290 nan 0.000 0.566 109 E N -0.928 119.216 120.200 -0.093 0.000 2.392 109 E HA 0.625 4.976 4.350 0.001 0.000 0.269 109 E C 0.362 176.595 176.600 -0.612 0.000 0.924 109 E CA -0.490 55.721 56.400 -0.316 0.000 0.784 109 E CB 2.001 31.505 29.700 -0.326 0.000 1.292 109 E HN 0.953 nan 8.360 nan 0.000 0.447 110 G N -0.322 108.186 108.800 -0.488 0.000 2.735 110 G HA2 0.593 4.554 3.960 0.001 0.000 0.301 110 G HA3 0.593 4.554 3.960 0.001 0.000 0.301 110 G C -1.401 173.323 174.900 -0.292 0.000 1.279 110 G CA -0.466 44.415 45.100 -0.365 0.000 1.019 110 G HN 0.532 nan 8.290 nan 0.000 0.497 111 C N 0.355 119.657 119.300 0.003 0.000 3.046 111 C HA 0.390 4.851 4.460 0.001 0.000 0.388 111 C C 1.038 176.141 174.990 0.188 0.000 1.041 111 C CA -0.589 58.555 59.018 0.209 0.000 1.241 111 C CB 0.562 28.605 27.740 0.506 0.000 1.638 111 C HN 0.639 nan 8.230 nan 0.000 0.539 112 L N 3.405 124.720 121.223 0.153 0.000 2.265 112 L HA 0.022 4.362 4.340 0.001 0.000 0.215 112 L C 2.371 179.311 176.870 0.117 0.000 1.117 112 L CA 1.836 56.751 54.840 0.124 0.000 0.782 112 L CB -0.182 41.948 42.059 0.118 0.000 0.914 112 L HN 0.807 nan 8.230 nan 0.000 0.441 113 S N -1.858 113.925 115.700 0.138 0.000 2.558 113 S HA 0.127 4.598 4.470 0.001 0.000 0.217 113 S C 0.587 175.291 174.600 0.173 0.000 0.975 113 S CA -0.033 58.241 58.200 0.123 0.000 0.912 113 S CB 0.232 63.489 63.200 0.096 0.000 0.776 113 S HN 0.042 nan 8.310 nan 0.000 0.526 114 V N 3.014 123.065 119.914 0.229 0.000 2.334 114 V HA 0.233 4.354 4.120 0.001 0.000 0.281 114 V C 0.159 176.357 176.094 0.174 0.000 1.016 114 V CA -0.586 61.858 62.300 0.239 0.000 0.832 114 V CB 1.503 33.567 31.823 0.402 0.000 0.999 114 V HN 0.180 nan 8.190 nan 0.000 0.439 115 D N 1.746 122.219 120.400 0.121 0.000 2.224 115 D HA -0.010 4.631 4.640 0.001 0.000 0.205 115 D C 0.299 176.648 176.300 0.080 0.000 0.965 115 D CA 1.054 55.108 54.000 0.090 0.000 0.852 115 D CB 0.420 41.260 40.800 0.067 0.000 0.947 115 D HN 0.508 nan 8.370 nan 0.000 0.494 116 D N -0.291 120.157 120.400 0.079 0.000 2.192 116 D HA 0.274 4.915 4.640 0.001 0.000 0.246 116 D C 0.242 176.601 176.300 0.098 0.000 1.042 116 D CA -0.244 53.795 54.000 0.065 0.000 0.847 116 D CB 0.622 41.440 40.800 0.030 0.000 1.186 116 D HN 0.053 nan 8.370 nan 0.000 0.461 117 N N 0.755 119.508 118.700 0.089 0.000 2.483 117 N HA 0.329 5.069 4.740 0.001 0.000 0.264 117 N C -0.304 175.278 175.510 0.121 0.000 1.197 117 N CA -0.166 52.954 53.050 0.116 0.000 0.927 117 N CB 0.443 38.977 38.487 0.078 0.000 1.065 117 N HN 0.209 nan 8.380 nan 0.000 0.461 118 V N 1.013 121.052 119.914 0.208 0.000 2.417 118 V HA 0.736 4.857 4.120 0.001 0.000 0.291 118 V C 0.651 176.865 176.094 0.200 0.000 1.024 118 V CA -1.082 61.318 62.300 0.167 0.000 0.861 118 V CB 0.958 32.873 31.823 0.153 0.000 0.985 118 V HN 1.100 nan 8.190 nan 0.000 0.436 119 A N 3.625 126.515 122.820 0.116 0.000 2.304 119 A HA 0.971 5.292 4.320 0.001 0.000 0.301 119 A C 0.473 178.122 177.584 0.109 0.000 1.132 119 A CA 0.308 52.409 52.037 0.106 0.000 0.819 119 A CB 0.952 19.990 19.000 0.064 0.000 1.094 119 A HN 1.839 nan 8.150 nan 0.000 0.492 120 G N -0.180 108.684 108.800 0.106 0.000 2.321 120 G HA2 0.367 4.327 3.960 0.001 0.000 0.339 120 G HA3 0.367 4.327 3.960 0.001 0.000 0.339 120 G C -1.215 173.730 174.900 0.076 0.000 1.518 120 G CA -1.026 44.126 45.100 0.087 0.000 0.994 120 G HN 0.830 nan 8.290 nan 0.000 0.668 121 L N 0.316 121.536 121.223 -0.004 0.000 2.326 121 L HA 0.586 4.926 4.340 0.001 0.000 0.278 121 L C 0.201 176.995 176.870 -0.127 0.000 1.092 121 L CA -1.055 53.702 54.840 -0.138 0.000 0.810 121 L CB 1.584 43.382 42.059 -0.434 0.000 1.153 121 L HN 0.323 nan 8.230 nan 0.000 0.439 122 V N 2.422 122.270 119.914 -0.109 0.000 2.275 122 V HA 0.200 4.320 4.120 0.001 0.000 0.272 122 V C -0.392 175.610 176.094 -0.153 0.000 1.028 122 V CA -0.656 61.623 62.300 -0.036 0.000 0.810 122 V CB 0.473 32.342 31.823 0.077 0.000 1.043 122 V HN 0.594 nan 8.190 nan 0.000 0.453 123 H N 4.305 123.322 119.070 -0.089 0.000 2.742 123 H HA 0.600 5.157 4.556 0.001 0.000 0.302 123 H C 0.379 175.622 175.328 -0.141 0.000 1.069 123 H CA 0.129 56.132 56.048 -0.076 0.000 1.446 123 H CB 0.678 30.358 29.762 -0.135 0.000 1.462 123 H HN 0.540 nan 8.280 nan 0.000 0.499 124 R N 1.235 121.710 120.500 -0.041 0.000 2.950 124 R HA 0.336 4.677 4.340 0.001 0.000 0.253 124 R C -0.525 175.684 176.300 -0.151 0.000 1.168 124 R CA -1.205 54.755 56.100 -0.234 0.000 1.014 124 R CB 1.177 31.352 30.300 -0.209 0.000 1.228 124 R HN 0.639 nan 8.270 nan 0.000 0.487 125 H N 1.116 120.161 119.070 -0.041 0.000 2.732 125 H HA -0.025 4.531 4.556 0.001 0.000 0.351 125 H C 0.676 176.020 175.328 0.026 0.000 1.090 125 H CA 0.154 56.197 56.048 -0.010 0.000 1.431 125 H CB 0.793 30.514 29.762 -0.069 0.000 1.447 125 H HN 0.611 nan 8.280 nan 0.000 0.582 126 N N 2.205 121.011 118.700 0.177 0.000 2.216 126 N HA -0.121 4.620 4.740 0.001 0.000 0.183 126 N C -0.368 175.197 175.510 0.091 0.000 1.017 126 N CA 0.905 54.023 53.050 0.114 0.000 0.861 126 N CB 0.466 39.016 38.487 0.106 0.000 0.986 126 N HN 0.491 nan 8.380 nan 0.000 0.428 127 R N -0.131 120.433 120.500 0.107 0.000 2.621 127 R HA 0.570 4.910 4.340 0.001 0.000 0.292 127 R C -0.768 175.584 176.300 0.086 0.000 0.969 127 R CA -0.679 55.463 56.100 0.069 0.000 0.887 127 R CB 1.988 32.317 30.300 0.048 0.000 1.180 127 R HN 0.211 nan 8.270 nan 0.000 0.450 128 I N -2.603 117.991 120.570 0.041 0.000 2.894 128 I HA 0.638 4.809 4.170 0.001 0.000 0.302 128 I C -1.052 175.047 176.117 -0.031 0.000 1.188 128 I CA -0.748 60.578 61.300 0.042 0.000 1.014 128 I CB 3.009 41.041 38.000 0.053 0.000 1.242 128 I HN 0.364 nan 8.210 nan 0.000 0.430 129 T N 5.528 120.064 114.554 -0.030 0.000 2.792 129 T HA 0.659 5.010 4.350 0.001 0.000 0.280 129 T C -0.308 174.350 174.700 -0.069 0.000 0.990 129 T CA -0.286 61.774 62.100 -0.066 0.000 0.960 129 T CB 1.376 70.212 68.868 -0.053 0.000 0.939 129 T HN 0.403 nan 8.240 nan 0.000 0.439 130 I N 2.440 122.938 120.570 -0.121 0.000 2.603 130 I HA 0.521 4.692 4.170 0.001 0.000 0.300 130 I C -0.043 176.019 176.117 -0.092 0.000 1.017 130 I CA -0.957 60.277 61.300 -0.110 0.000 1.098 130 I CB 2.121 40.002 38.000 -0.199 0.000 1.279 130 I HN 0.315 nan 8.210 nan 0.000 0.437 131 K N 4.434 124.804 120.400 -0.049 0.000 2.324 131 K HA 0.883 5.203 4.320 0.001 0.000 0.253 131 K C -1.484 175.108 176.600 -0.013 0.000 0.932 131 K CA -0.334 55.934 56.287 -0.032 0.000 0.799 131 K CB 2.256 34.746 32.500 -0.016 0.000 1.154 131 K HN 0.799 nan 8.250 nan 0.000 0.425 132 A N 2.658 125.474 122.820 -0.006 0.000 2.493 132 A HA 0.632 4.952 4.320 0.001 0.000 0.300 132 A C -1.850 175.749 177.584 0.025 0.000 1.152 132 A CA -0.859 51.189 52.037 0.019 0.000 0.643 132 A CB 1.360 20.380 19.000 0.033 0.000 1.316 132 A HN 0.517 nan 8.150 nan 0.000 0.469 133 K N 0.995 121.419 120.400 0.040 0.000 2.375 133 K HA 0.527 4.848 4.320 0.001 0.000 0.249 133 K C -1.156 175.481 176.600 0.063 0.000 0.942 133 K CA -0.447 55.866 56.287 0.043 0.000 0.806 133 K CB 1.854 34.375 32.500 0.035 0.000 1.227 133 K HN 0.918 nan 8.250 nan 0.000 0.430 134 D N -0.141 120.301 120.400 0.070 0.000 2.511 134 D HA 0.119 4.759 4.640 0.001 0.000 0.276 134 D C 1.176 177.515 176.300 0.065 0.000 1.220 134 D CA -0.598 53.455 54.000 0.089 0.000 1.077 134 D CB 0.436 41.300 40.800 0.107 0.000 1.126 134 D HN 0.462 nan 8.370 nan 0.000 0.583 135 I N -1.166 119.441 120.570 0.063 0.000 2.700 135 I HA -0.205 3.965 4.170 0.001 0.000 0.261 135 I C 1.016 177.153 176.117 0.034 0.000 1.219 135 I CA 1.290 62.617 61.300 0.044 0.000 1.463 135 I CB 0.066 38.090 38.000 0.040 0.000 1.092 135 I HN 0.303 nan 8.210 nan 0.000 0.452 136 E N -0.019 120.203 120.200 0.036 0.000 2.481 136 E HA 0.202 4.553 4.350 0.001 0.000 0.198 136 E C 1.031 177.647 176.600 0.027 0.000 1.027 136 E CA 0.608 57.024 56.400 0.028 0.000 0.900 136 E CB 0.604 30.320 29.700 0.026 0.000 0.993 136 E HN 0.462 nan 8.360 nan 0.000 0.482 137 G N 0.806 109.624 108.800 0.031 0.000 2.157 137 G HA2 -0.261 3.699 3.960 0.001 0.000 0.248 137 G HA3 -0.261 3.699 3.960 0.001 0.000 0.248 137 G C -0.026 174.891 174.900 0.028 0.000 0.979 137 G CA -0.069 45.047 45.100 0.027 0.000 0.650 137 G HN 0.185 nan 8.290 nan 0.000 0.529 138 N N 1.549 120.269 118.700 0.033 0.000 2.530 138 N HA 0.325 5.065 4.740 0.001 0.000 0.277 138 N C -0.354 175.177 175.510 0.035 0.000 1.168 138 N CA -0.195 52.874 53.050 0.033 0.000 0.979 138 N CB 0.718 39.227 38.487 0.037 0.000 1.141 138 N HN 0.209 nan 8.380 nan 0.000 0.459 139 D N 1.193 121.609 120.400 0.027 0.000 2.382 139 D HA 0.231 4.872 4.640 0.001 0.000 0.245 139 D C 0.241 176.557 176.300 0.025 0.000 1.120 139 D CA 0.292 54.305 54.000 0.022 0.000 0.890 139 D CB 1.122 41.930 40.800 0.013 0.000 1.201 139 D HN 0.228 nan 8.370 nan 0.000 0.433 140 I N 1.625 122.205 120.570 0.016 0.000 2.498 140 I HA 0.212 4.382 4.170 0.001 0.000 0.290 140 I C -0.102 175.992 176.117 -0.038 0.000 1.032 140 I CA -0.558 60.743 61.300 0.002 0.000 1.073 140 I CB 1.739 39.744 38.000 0.008 0.000 1.251 140 I HN 0.224 nan 8.210 nan 0.000 0.426 141 Q N 6.314 126.082 119.800 -0.052 0.000 2.337 141 Q HA 0.689 5.029 4.340 0.001 0.000 0.270 141 Q C -2.013 173.918 176.000 -0.116 0.000 1.043 141 Q CA -0.615 55.144 55.803 -0.074 0.000 0.794 141 Q CB 2.949 31.660 28.738 -0.045 0.000 1.281 141 Q HN 0.622 nan 8.270 nan 0.000 0.446 142 L N 3.357 124.474 121.223 -0.176 0.000 2.436 142 L HA 0.591 4.931 4.340 0.001 0.000 0.268 142 L C -0.708 176.048 176.870 -0.191 0.000 0.974 142 L CA -0.662 54.040 54.840 -0.230 0.000 0.826 142 L CB 2.397 44.179 42.059 -0.462 0.000 1.291 142 L HN 0.495 nan 8.230 nan 0.000 0.406 143 R N 4.039 124.467 120.500 -0.120 0.000 2.288 143 R HA 0.726 5.066 4.340 0.001 0.000 0.326 143 R C -1.231 175.024 176.300 -0.074 0.000 0.959 143 R CA -0.441 55.609 56.100 -0.085 0.000 0.834 143 R CB 1.351 31.626 30.300 -0.041 0.000 1.157 143 R HN 0.442 nan 8.270 nan 0.000 0.470 144 L N 2.815 123.972 121.223 -0.110 0.000 2.323 144 L HA 0.648 4.988 4.340 0.001 0.000 0.265 144 L C -0.368 176.476 176.870 -0.043 0.000 1.012 144 L CA -0.952 53.828 54.840 -0.100 0.000 0.820 144 L CB 1.981 43.889 42.059 -0.252 0.000 1.334 144 L HN 0.549 nan 8.230 nan 0.000 0.427 145 K N -0.266 120.124 120.400 -0.015 0.000 2.533 145 K HA 0.831 5.151 4.320 0.001 0.000 0.272 145 K C 0.085 176.698 176.600 0.022 0.000 0.985 145 K CA -0.399 55.897 56.287 0.015 0.000 0.876 145 K CB 1.815 34.336 32.500 0.035 0.000 1.452 145 K HN 0.668 nan 8.250 nan 0.000 0.439 146 G N 1.085 109.907 108.800 0.037 0.000 2.574 146 G HA2 -0.441 3.519 3.960 0.001 0.000 0.286 146 G HA3 -0.441 3.519 3.960 0.001 0.000 0.286 146 G C 0.421 175.359 174.900 0.064 0.000 1.212 146 G CA 0.886 46.018 45.100 0.053 0.000 0.979 146 G HN 0.846 nan 8.290 nan 0.000 0.557 147 Y N 3.252 123.528 120.300 -0.041 0.000 2.097 147 Y HA -0.043 4.508 4.550 0.001 0.000 0.282 147 Y C 0.724 176.585 175.900 -0.064 0.000 1.152 147 Y CA 3.032 61.100 58.100 -0.054 0.000 1.136 147 Y CB -1.292 37.140 38.460 -0.047 0.000 0.975 147 Y HN 0.341 nan 8.280 nan 0.000 0.498 148 P HA -0.186 nan 4.420 nan 0.000 0.216 148 P C 1.469 178.682 177.300 -0.145 0.000 1.150 148 P CA 2.535 65.408 63.100 -0.379 0.000 0.837 148 P CB -0.336 30.965 31.700 -0.665 0.000 0.786 149 A N -0.760 121.995 122.820 -0.109 0.000 1.933 149 A HA -0.181 4.140 4.320 0.001 0.000 0.218 149 A C 2.207 179.781 177.584 -0.016 0.000 1.175 149 A CA 1.399 53.412 52.037 -0.041 0.000 0.628 149 A CB -1.587 17.402 19.000 -0.018 0.000 0.814 149 A HN 0.112 nan 8.150 nan 0.000 0.444 150 I N -0.557 119.967 120.570 -0.076 0.000 2.179 150 I HA -0.214 3.956 4.170 0.001 0.000 0.242 150 I C 2.375 178.418 176.117 -0.122 0.000 1.088 150 I CA 1.128 62.376 61.300 -0.087 0.000 1.357 150 I CB -0.341 37.618 38.000 -0.068 0.000 1.051 150 I HN 0.160 nan 8.210 nan 0.000 0.409 151 V N 0.697 120.443 119.914 -0.280 0.000 2.255 151 V HA -0.309 3.811 4.120 0.001 0.000 0.247 151 V C 2.269 178.257 176.094 -0.177 0.000 1.051 151 V CA 2.100 64.201 62.300 -0.331 0.000 1.018 151 V CB -0.726 30.770 31.823 -0.545 0.000 0.641 151 V HN 0.229 nan 8.190 nan 0.000 0.445 152 F N 0.154 120.002 119.950 -0.170 0.000 2.161 152 F HA -0.219 4.309 4.527 0.001 0.000 0.300 152 F C 2.639 178.414 175.800 -0.041 0.000 1.089 152 F CA 1.858 59.802 58.000 -0.093 0.000 1.282 152 F CB -0.418 38.511 39.000 -0.118 0.000 1.010 152 F HN 0.160 nan 8.300 nan 0.000 0.485 153 Q N -1.432 118.439 119.800 0.118 0.000 2.119 153 Q HA -0.232 4.109 4.340 0.001 0.000 0.201 153 Q C 1.974 177.990 176.000 0.027 0.000 0.972 153 Q CA 1.606 57.437 55.803 0.047 0.000 0.847 153 Q CB -0.346 28.373 28.738 -0.031 0.000 0.903 153 Q HN 0.564 nan 8.270 nan 0.000 0.433 154 H N 0.541 119.560 119.070 -0.084 0.000 2.321 154 H HA -0.114 4.443 4.556 0.001 0.000 0.300 154 H C 1.823 177.098 175.328 -0.088 0.000 1.087 154 H CA 1.492 57.476 56.048 -0.107 0.000 1.319 154 H CB 0.429 30.127 29.762 -0.106 0.000 1.379 154 H HN 0.095 nan 8.280 nan 0.000 0.501 155 E N 0.598 120.913 120.200 0.192 0.000 2.077 155 E HA -0.144 4.207 4.350 0.001 0.000 0.193 155 E C 2.511 179.191 176.600 0.133 0.000 0.989 155 E CA 1.115 57.631 56.400 0.193 0.000 0.800 155 E CB -0.234 29.491 29.700 0.042 0.000 0.746 155 E HN 0.627 nan 8.360 nan 0.000 0.452 156 I N 1.469 122.092 120.570 0.090 0.000 2.286 156 I HA -0.250 3.921 4.170 0.001 0.000 0.248 156 I C 1.897 178.040 176.117 0.044 0.000 1.115 156 I CA 1.042 62.389 61.300 0.079 0.000 1.392 156 I CB -0.247 37.807 38.000 0.089 0.000 1.065 156 I HN -0.049 nan 8.210 nan 0.000 0.418 157 D N 0.128 120.521 120.400 -0.013 0.000 2.158 157 D HA -0.214 4.427 4.640 0.001 0.000 0.197 157 D C 2.109 178.360 176.300 -0.081 0.000 0.995 157 D CA 1.282 55.238 54.000 -0.075 0.000 0.846 157 D CB -0.305 40.394 40.800 -0.167 0.000 0.941 157 D HN 0.361 nan 8.370 nan 0.000 0.456 158 H N -0.148 118.900 119.070 -0.037 0.000 2.456 158 H HA -0.005 4.551 4.556 0.001 0.000 0.296 158 H C 2.128 177.443 175.328 -0.022 0.000 1.079 158 H CA 0.597 56.624 56.048 -0.035 0.000 1.322 158 H CB -0.077 29.679 29.762 -0.010 0.000 1.388 158 H HN 0.240 nan 8.280 nan 0.000 0.538 159 L N 0.143 121.432 121.223 0.111 0.000 2.395 159 L HA -0.060 4.281 4.340 0.001 0.000 0.218 159 L C 1.145 178.038 176.870 0.038 0.000 1.130 159 L CA 0.511 55.388 54.840 0.063 0.000 0.826 159 L CB -0.064 42.028 42.059 0.056 0.000 0.941 159 L HN 0.131 nan 8.230 nan 0.000 0.451 160 N N 0.091 118.807 118.700 0.027 0.000 2.205 160 N HA 0.111 4.851 4.740 0.001 0.000 0.201 160 N C 1.205 176.711 175.510 -0.007 0.000 1.128 160 N CA 0.863 53.918 53.050 0.008 0.000 0.867 160 N CB 1.178 39.666 38.487 0.003 0.000 0.996 160 N HN 0.294 nan 8.380 nan 0.000 0.503 161 G N 0.349 109.149 108.800 0.001 0.000 2.137 161 G HA2 -0.242 3.719 3.960 0.001 0.000 0.237 161 G HA3 -0.242 3.719 3.960 0.001 0.000 0.237 161 G C -0.263 174.598 174.900 -0.065 0.000 1.002 161 G CA 0.096 45.189 45.100 -0.010 0.000 0.702 161 G HN 0.160 nan 8.290 nan 0.000 0.515 162 V N 2.037 121.888 119.914 -0.105 0.000 2.435 162 V HA 0.746 4.867 4.120 0.001 0.000 0.290 162 V C 0.557 176.462 176.094 -0.315 0.000 1.030 162 V CA -0.741 61.437 62.300 -0.203 0.000 0.881 162 V CB 1.662 33.384 31.823 -0.168 0.000 0.983 162 V HN 0.307 nan 8.190 nan 0.000 0.445 163 M N 3.856 123.189 119.600 -0.445 0.000 2.537 163 M HA 0.383 4.863 4.480 0.001 0.000 0.324 163 M C 0.972 176.923 176.300 -0.580 0.000 1.187 163 M CA -0.705 54.235 55.300 -0.601 0.000 0.993 163 M CB 1.379 33.417 32.600 -0.935 0.000 1.666 163 M HN 0.750 nan 8.290 nan 0.000 0.461 164 F N 1.315 120.994 119.950 -0.452 0.000 2.161 164 F HA -0.249 4.279 4.527 0.001 0.000 0.300 164 F C 1.872 177.653 175.800 -0.031 0.000 1.089 164 F CA 1.477 59.377 58.000 -0.168 0.000 1.282 164 F CB -1.378 37.588 39.000 -0.055 0.000 1.010 164 F HN 0.654 nan 8.300 nan 0.000 0.485 165 Y N -0.133 119.620 120.300 -0.912 0.000 2.574 165 Y HA 0.053 4.604 4.550 0.001 0.000 0.294 165 Y C 1.252 176.998 175.900 -0.257 0.000 1.142 165 Y CA 0.524 58.276 58.100 -0.580 0.000 1.314 165 Y CB -1.356 36.680 38.460 -0.708 0.000 0.991 165 Y HN 0.017 nan 8.280 nan 0.000 0.555 166 D N -0.108 120.026 120.400 -0.443 0.000 2.264 166 D HA -0.138 4.502 4.640 0.001 0.000 0.208 166 D C 1.530 177.675 176.300 -0.259 0.000 0.966 166 D CA 1.226 55.033 54.000 -0.321 0.000 0.864 166 D CB -0.345 40.175 40.800 -0.468 0.000 0.933 166 D HN 0.622 nan 8.370 nan 0.000 0.499 167 H N -0.446 118.574 119.070 -0.084 0.000 2.548 167 H HA 0.181 4.738 4.556 0.001 0.000 0.265 167 H C 0.611 175.963 175.328 0.039 0.000 0.969 167 H CA 0.013 56.053 56.048 -0.013 0.000 1.155 167 H CB 0.889 30.646 29.762 -0.007 0.000 1.394 167 H HN 0.157 nan 8.280 nan 0.000 0.570 168 I N 2.378 123.030 120.570 0.137 0.000 2.452 168 I HA -0.069 4.102 4.170 0.001 0.000 0.287 168 I C 0.713 176.890 176.117 0.101 0.000 1.079 168 I CA -0.249 61.125 61.300 0.124 0.000 1.387 168 I CB 0.689 38.757 38.000 0.113 0.000 1.404 168 I HN -0.052 nan 8.210 nan 0.000 0.522 169 D N 7.094 127.565 120.400 0.118 0.000 2.401 169 D HA -0.046 4.595 4.640 0.001 0.000 0.254 169 D C 0.934 177.292 176.300 0.096 0.000 1.192 169 D CA 0.130 54.203 54.000 0.121 0.000 0.885 169 D CB 0.999 41.898 40.800 0.166 0.000 1.147 169 D HN 0.334 nan 8.370 nan 0.000 0.478 170 K N 3.406 123.849 120.400 0.071 0.000 2.155 170 K HA -0.063 4.257 4.320 0.001 0.000 0.203 170 K C 1.140 177.749 176.600 0.015 0.000 1.052 170 K CA 0.598 56.907 56.287 0.038 0.000 0.948 170 K CB 0.158 32.671 32.500 0.021 0.000 0.728 170 K HN 0.460 nan 8.250 nan 0.000 0.448 171 N N 0.165 118.886 118.700 0.036 0.000 2.173 171 N HA -0.077 4.663 4.740 0.001 0.000 0.184 171 N C 0.129 175.480 175.510 -0.266 0.000 1.025 171 N CA 1.029 54.024 53.050 -0.090 0.000 0.852 171 N CB -0.075 38.407 38.487 -0.008 0.000 0.998 171 N HN 0.264 nan 8.380 nan 0.000 0.427 172 H N -0.134 118.954 119.070 0.030 0.000 2.355 172 H HA 0.245 4.801 4.556 0.001 0.000 0.232 172 H C -1.634 173.715 175.328 0.035 0.000 1.422 172 H CA -1.488 54.579 56.048 0.032 0.000 1.261 172 H CB 0.921 30.706 29.762 0.037 0.000 1.595 172 H HN 0.178 nan 8.280 nan 0.000 0.529 173 P HA -0.175 nan 4.420 nan 0.000 0.217 173 P C 0.668 178.004 177.300 0.060 0.000 1.148 173 P CA 1.161 64.307 63.100 0.076 0.000 0.828 173 P CB 0.618 32.347 31.700 0.048 0.000 0.783 174 L N -1.530 119.727 121.223 0.057 0.000 2.769 174 L HA 0.281 4.621 4.340 0.001 0.000 0.240 174 L C 0.985 177.870 176.870 0.025 0.000 1.163 174 L CA -0.337 54.522 54.840 0.031 0.000 0.962 174 L CB -0.211 41.868 42.059 0.034 0.000 1.258 174 L HN -0.113 nan 8.230 nan 0.000 0.513 175 Q N 2.211 122.047 119.800 0.060 0.000 2.314 175 Q HA 0.323 4.664 4.340 0.001 0.000 0.257 175 Q C -2.483 173.520 176.000 0.005 0.000 0.975 175 Q CA -1.806 54.029 55.803 0.054 0.000 0.933 175 Q CB 1.078 29.878 28.738 0.104 0.000 1.195 175 Q HN -0.061 nan 8.270 nan 0.000 0.426 176 P HA 0.074 nan 4.420 nan 0.000 0.276 176 P C -0.959 176.356 177.300 0.024 0.000 1.230 176 P CA -0.046 62.982 63.100 -0.120 0.000 0.776 176 P CB 0.516 32.149 31.700 -0.112 0.000 0.888 177 H N -0.048 118.948 119.070 -0.124 0.000 2.790 177 H HA 0.100 4.656 4.556 0.001 0.000 0.358 177 H C 0.903 176.196 175.328 -0.057 0.000 1.103 177 H CA -0.258 55.642 56.048 -0.247 0.000 1.426 177 H CB 0.624 30.068 29.762 -0.530 0.000 1.424 177 H HN 0.310 nan 8.280 nan 0.000 0.599 178 T N 1.930 116.522 114.554 0.063 0.000 2.901 178 T HA -0.058 4.293 4.350 0.001 0.000 0.301 178 T C 0.321 175.065 174.700 0.074 0.000 1.012 178 T CA -0.146 61.987 62.100 0.056 0.000 1.135 178 T CB 0.006 68.882 68.868 0.013 0.000 0.936 178 T HN 0.767 nan 8.240 nan 0.000 0.539 179 D N 0.659 121.116 120.400 0.095 0.000 3.090 179 D HA -0.141 4.499 4.640 0.001 0.000 0.215 179 D C -0.029 176.358 176.300 0.146 0.000 1.140 179 D CA 1.062 55.121 54.000 0.099 0.000 0.937 179 D CB -1.471 39.369 40.800 0.067 0.000 1.108 179 D HN 0.868 nan 8.370 nan 0.000 0.420 180 A N 0.687 123.637 122.820 0.217 0.000 2.289 180 A HA 0.572 4.892 4.320 0.001 0.000 0.298 180 A C 0.371 178.145 177.584 0.316 0.000 1.208 180 A CA -0.324 51.904 52.037 0.319 0.000 0.845 180 A CB 1.645 20.932 19.000 0.479 0.000 1.125 180 A HN 0.289 nan 8.150 nan 0.000 0.517 181 V N 2.854 122.888 119.914 0.201 0.000 2.498 181 V HA 0.318 4.438 4.120 0.001 0.000 0.279 181 V C 0.316 176.341 176.094 -0.115 0.000 1.048 181 V CA -0.383 61.960 62.300 0.073 0.000 0.967 181 V CB 1.064 32.911 31.823 0.041 0.000 0.988 181 V HN 0.965 nan 8.190 nan 0.000 0.473 182 E N 4.660 124.711 120.200 -0.248 0.000 2.313 182 E HA 0.515 4.865 4.350 0.001 0.000 0.276 182 E C -0.918 175.480 176.600 -0.337 0.000 1.031 182 E CA -0.495 55.538 56.400 -0.612 0.000 0.857 182 E CB 1.675 31.124 29.700 -0.418 0.000 1.040 182 E HN 0.707 nan 8.360 nan 0.000 0.408 183 V N 0.000 119.702 119.914 -0.354 0.000 2.409 183 V HA 0.000 4.120 4.120 0.001 0.000 0.244 183 V CA 0.000 62.193 62.300 -0.179 0.000 1.235 183 V CB 0.000 31.776 31.823 -0.079 0.000 1.184 183 V HN 0.000 nan 8.190 nan 0.000 0.556