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 1oft_1_C DATA FIRST_RESID 43 DATA SEQUENCE PAAFSELSLS GLPGHCLTLL APILRELSEE QDARWLTLIA PPASLTHEWL DATA SEQUENCE RRAGLNRERI LLLQAKDNAA ALALSCEALR LGRSHTVVSW LEPLSRAARK DATA SEQUENCE QLSRAAQLGQ AQSLNIRLG 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 43 P HA 0.000 nan 4.420 nan 0.000 0.216 43 P C 0.000 177.360 177.300 0.100 0.000 1.155 43 P CA 0.000 63.137 63.100 0.062 0.000 0.800 43 P CB 0.000 31.702 31.700 0.003 0.000 0.726 44 A N -0.712 122.155 122.820 0.079 0.000 2.295 44 A HA 0.660 4.981 4.320 0.002 0.000 0.318 44 A C 0.781 178.430 177.584 0.108 0.000 1.134 44 A CA 0.449 52.533 52.037 0.077 0.000 0.827 44 A CB 0.399 19.427 19.000 0.047 0.000 1.136 44 A HN 1.733 nan 8.150 nan 0.000 0.493 45 A N -0.682 122.190 122.820 0.087 0.000 2.829 45 A HA -0.177 4.144 4.320 0.002 0.000 0.267 45 A C 0.006 177.674 177.584 0.141 0.000 1.370 45 A CA 1.831 53.919 52.037 0.086 0.000 0.900 45 A CB -2.222 16.826 19.000 0.079 0.000 1.044 45 A HN 1.967 nan 8.150 nan 0.000 0.691 46 F N -0.070 119.872 119.950 -0.012 0.000 2.576 46 F HA 0.677 5.205 4.527 0.001 0.000 0.313 46 F C 0.038 175.824 175.800 -0.024 0.000 1.078 46 F CA 0.127 58.114 58.000 -0.021 0.000 0.921 46 F CB 2.161 41.149 39.000 -0.020 0.000 1.232 46 F HN 0.431 nan 8.300 nan 0.000 0.459 47 S N 3.039 118.136 115.700 -1.004 0.000 2.537 47 S HA 0.443 4.914 4.470 0.002 0.000 0.271 47 S C -1.556 172.544 174.600 -0.833 0.000 1.148 47 S CA -1.062 56.764 58.200 -0.623 0.000 0.868 47 S CB 1.946 64.959 63.200 -0.311 0.000 1.115 47 S HN 0.719 nan 8.310 nan 0.000 0.461 48 E N 0.973 120.918 120.200 -0.425 0.000 2.222 48 E HA 0.637 4.988 4.350 0.002 0.000 0.267 48 E C -1.783 174.714 176.600 -0.173 0.000 0.884 48 E CA -0.766 55.459 56.400 -0.292 0.000 0.764 48 E CB 1.541 31.187 29.700 -0.089 0.000 1.169 48 E HN 0.630 nan 8.360 nan 0.000 0.413 49 L N 2.933 124.056 121.223 -0.167 0.000 2.333 49 L HA 0.533 4.874 4.340 0.002 0.000 0.280 49 L C -1.321 175.502 176.870 -0.078 0.000 1.004 49 L CA -0.377 54.395 54.840 -0.114 0.000 0.820 49 L CB 1.715 43.695 42.059 -0.132 0.000 1.247 49 L HN 0.506 nan 8.230 nan 0.000 0.416 50 S N 6.022 121.700 115.700 -0.038 0.000 2.478 50 S HA 0.636 5.107 4.470 0.002 0.000 0.312 50 S C -0.643 173.959 174.600 0.005 0.000 1.094 50 S CA -0.509 57.684 58.200 -0.011 0.000 1.081 50 S CB 1.601 64.800 63.200 -0.002 0.000 1.007 50 S HN 0.478 nan 8.310 nan 0.000 0.475 51 L N 3.310 124.545 121.223 0.021 0.000 2.349 51 L HA 0.584 4.925 4.340 0.002 0.000 0.278 51 L C -0.136 176.753 176.870 0.031 0.000 0.996 51 L CA -0.406 54.454 54.840 0.034 0.000 0.825 51 L CB 1.768 43.859 42.059 0.055 0.000 1.243 51 L HN 0.733 nan 8.230 nan 0.000 0.412 52 S N 1.556 117.270 115.700 0.022 0.000 2.513 52 S HA 1.013 5.484 4.470 0.002 0.000 0.299 52 S C -0.186 174.412 174.600 -0.004 0.000 1.087 52 S CA -0.206 58.000 58.200 0.009 0.000 1.012 52 S CB 2.472 65.675 63.200 0.004 0.000 1.044 52 S HN 1.034 nan 8.310 nan 0.000 0.485 53 G N 1.253 110.037 108.800 -0.026 0.000 2.346 53 G HA2 0.193 4.154 3.960 0.002 0.000 0.294 53 G HA3 0.193 4.154 3.960 0.002 0.000 0.294 53 G C -1.433 173.406 174.900 -0.102 0.000 1.294 53 G CA -1.137 43.914 45.100 -0.081 0.000 0.962 53 G HN 0.805 nan 8.290 nan 0.000 0.508 54 L N 2.335 123.420 121.223 -0.231 0.000 2.678 54 L HA 0.056 4.397 4.340 0.002 0.000 0.285 54 L C 0.102 176.966 176.870 -0.009 0.000 1.233 54 L CA 0.387 55.131 54.840 -0.159 0.000 0.920 54 L CB 0.350 42.225 42.059 -0.307 0.000 1.176 54 L HN 0.539 nan 8.230 nan 0.000 0.495 55 P HA -0.176 nan 4.420 nan 0.000 0.217 55 P C 1.380 178.717 177.300 0.061 0.000 1.151 55 P CA 1.759 64.872 63.100 0.022 0.000 0.849 55 P CB 0.277 31.977 31.700 -0.000 0.000 0.787 56 G N -0.356 108.512 108.800 0.113 0.000 2.414 56 G HA2 -0.251 3.710 3.960 0.002 0.000 0.215 56 G HA3 -0.251 3.710 3.960 0.002 0.000 0.215 56 G C 1.319 176.346 174.900 0.211 0.000 1.188 56 G CA 0.961 46.154 45.100 0.155 0.000 0.783 56 G HN 0.261 nan 8.290 nan 0.000 0.537 57 H N 0.159 119.261 119.070 0.055 0.000 2.265 57 H HA -0.118 4.439 4.556 0.002 0.000 0.293 57 H C 2.803 178.176 175.328 0.074 0.000 1.089 57 H CA 1.391 57.476 56.048 0.062 0.000 1.244 57 H CB -1.015 28.774 29.762 0.044 0.000 1.355 57 H HN 0.332 nan 8.280 nan 0.000 0.485 58 C N 0.296 119.723 119.300 0.212 0.000 2.375 58 C HA -0.203 4.258 4.460 0.002 0.000 0.274 58 C C 2.973 178.047 174.990 0.140 0.000 1.190 58 C CA 1.195 60.295 59.018 0.137 0.000 1.775 58 C CB -1.329 26.464 27.740 0.087 0.000 2.067 58 C HN 0.456 nan 8.230 nan 0.000 0.463 59 L N -0.196 121.102 121.223 0.126 0.000 2.046 59 L HA -0.166 4.175 4.340 0.002 0.000 0.208 59 L C 2.733 179.814 176.870 0.352 0.000 1.077 59 L CA 1.832 56.765 54.840 0.156 0.000 0.747 59 L CB -1.069 41.014 42.059 0.040 0.000 0.896 59 L HN 0.379 nan 8.230 nan 0.000 0.432 60 T N 0.079 114.793 114.554 0.266 0.000 2.684 60 T HA -0.196 4.155 4.350 0.002 0.000 0.267 60 T C 1.802 176.600 174.700 0.164 0.000 1.036 60 T CA 1.274 63.493 62.100 0.199 0.000 1.148 60 T CB -0.184 68.733 68.868 0.082 0.000 0.863 60 T HN 0.036 nan 8.240 nan 0.000 0.436 61 L N 0.513 121.824 121.223 0.147 0.000 2.275 61 L HA 0.130 4.471 4.340 0.002 0.000 0.215 61 L C 2.084 179.034 176.870 0.133 0.000 1.119 61 L CA 1.130 56.040 54.840 0.117 0.000 0.790 61 L CB -0.806 41.316 42.059 0.105 0.000 0.919 61 L HN 0.283 nan 8.230 nan 0.000 0.443 62 L N -1.602 119.737 121.223 0.193 0.000 2.095 62 L HA -0.095 4.246 4.340 0.002 0.000 0.204 62 L C 2.513 179.545 176.870 0.270 0.000 1.080 62 L CA 1.049 56.022 54.840 0.221 0.000 0.759 62 L CB -0.310 41.909 42.059 0.268 0.000 0.914 62 L HN 0.268 nan 8.230 nan 0.000 0.439 63 A N 1.493 124.525 122.820 0.354 0.000 1.870 63 A HA -0.235 4.086 4.320 0.002 0.000 0.219 63 A C -0.092 177.557 177.584 0.108 0.000 1.224 63 A CA 2.497 54.673 52.037 0.233 0.000 0.650 63 A CB -2.331 16.704 19.000 0.058 0.000 0.836 63 A HN 0.405 nan 8.150 nan 0.000 0.454 64 P HA -0.194 nan 4.420 nan 0.000 0.217 64 P C 1.567 178.897 177.300 0.050 0.000 1.151 64 P CA 1.637 64.761 63.100 0.041 0.000 0.849 64 P CB -0.264 31.455 31.700 0.032 0.000 0.787 65 I N -0.847 119.766 120.570 0.072 0.000 2.202 65 I HA -0.197 3.974 4.170 0.002 0.000 0.242 65 I C 2.756 178.918 176.117 0.076 0.000 1.091 65 I CA 1.135 62.470 61.300 0.059 0.000 1.368 65 I CB -0.704 37.324 38.000 0.047 0.000 1.058 65 I HN -0.152 nan 8.210 nan 0.000 0.410 66 L N 0.318 121.616 121.223 0.124 0.000 2.046 66 L HA -0.228 4.113 4.340 0.002 0.000 0.208 66 L C 2.797 179.729 176.870 0.104 0.000 1.077 66 L CA 1.413 56.340 54.840 0.145 0.000 0.747 66 L CB -0.653 41.555 42.059 0.249 0.000 0.896 66 L HN 0.237 nan 8.230 nan 0.000 0.432 67 R N 0.469 121.011 120.500 0.071 0.000 2.083 67 R HA -0.251 4.090 4.340 0.002 0.000 0.237 67 R C 2.267 178.584 176.300 0.029 0.000 1.137 67 R CA 1.959 58.077 56.100 0.029 0.000 0.951 67 R CB -0.084 30.212 30.300 -0.007 0.000 0.851 67 R HN 0.271 nan 8.270 nan 0.000 0.434 68 E N 0.411 120.629 120.200 0.031 0.000 2.077 68 E HA -0.162 4.188 4.350 0.002 0.000 0.193 68 E C 1.924 178.545 176.600 0.036 0.000 0.989 68 E CA 1.410 57.822 56.400 0.021 0.000 0.800 68 E CB -0.248 29.462 29.700 0.018 0.000 0.746 68 E HN 0.400 nan 8.360 nan 0.000 0.452 69 L N 0.560 121.825 121.223 0.071 0.000 2.017 69 L HA -0.204 4.137 4.340 0.002 0.000 0.208 69 L C 2.768 179.754 176.870 0.194 0.000 1.073 69 L CA 1.594 56.516 54.840 0.136 0.000 0.745 69 L CB -0.837 41.304 42.059 0.136 0.000 0.894 69 L HN 0.316 nan 8.230 nan 0.000 0.432 70 S N 0.702 116.488 115.700 0.143 0.000 2.353 70 S HA -0.251 4.219 4.470 0.002 0.000 0.222 70 S C 1.343 175.969 174.600 0.043 0.000 1.035 70 S CA 1.336 59.612 58.200 0.127 0.000 1.025 70 S CB -0.663 62.592 63.200 0.092 0.000 0.902 70 S HN 0.641 nan 8.310 nan 0.000 0.440 71 E N 1.312 121.516 120.200 0.006 0.000 2.545 71 E HA 0.285 4.636 4.350 0.002 0.000 0.271 71 E C 0.036 176.596 176.600 -0.067 0.000 1.508 71 E CA -0.275 56.103 56.400 -0.037 0.000 1.774 71 E CB -0.251 29.430 29.700 -0.032 0.000 1.460 71 E HN 0.680 nan 8.360 nan 0.000 0.449 72 E N 0.510 120.643 120.200 -0.112 0.000 2.250 72 E HA 0.017 4.368 4.350 0.002 0.000 0.265 72 E C 0.561 177.036 176.600 -0.209 0.000 1.033 72 E CA -0.538 55.757 56.400 -0.176 0.000 0.888 72 E CB 1.300 30.840 29.700 -0.267 0.000 1.151 72 E HN 0.043 nan 8.360 nan 0.000 0.412 73 Q N 0.875 120.571 119.800 -0.174 0.000 2.224 73 Q HA -0.095 4.246 4.340 0.002 0.000 0.203 73 Q C -0.313 175.591 176.000 -0.161 0.000 0.970 73 Q CA 0.948 56.666 55.803 -0.142 0.000 0.865 73 Q CB 0.058 28.737 28.738 -0.098 0.000 0.922 73 Q HN 0.438 nan 8.270 nan 0.000 0.445 74 D N -0.650 119.614 120.400 -0.226 0.000 2.339 74 D HA 0.056 4.697 4.640 0.002 0.000 0.256 74 D C 0.064 176.244 176.300 -0.200 0.000 1.214 74 D CA 0.356 54.245 54.000 -0.186 0.000 0.877 74 D CB 1.194 41.889 40.800 -0.175 0.000 1.111 74 D HN 0.235 nan 8.370 nan 0.000 0.478 75 A N 5.091 127.834 122.820 -0.128 0.000 2.292 75 A HA -0.114 4.207 4.320 0.002 0.000 0.205 75 A C 1.083 178.579 177.584 -0.145 0.000 1.243 75 A CA 0.558 52.514 52.037 -0.136 0.000 0.783 75 A CB -0.173 18.769 19.000 -0.096 0.000 0.760 75 A HN 0.590 nan 8.150 nan 0.000 0.498 76 R N -2.340 118.127 120.500 -0.055 0.000 2.606 76 R HA 0.430 4.771 4.340 0.002 0.000 0.249 76 R C -0.709 175.606 176.300 0.024 0.000 1.127 76 R CA -0.867 55.246 56.100 0.021 0.000 1.133 76 R CB 0.332 30.742 30.300 0.185 0.000 1.243 76 R HN 0.477 nan 8.270 nan 0.000 0.558 77 W N 0.639 122.036 121.300 0.160 0.000 2.086 77 W HA 0.263 4.923 4.660 0.001 0.000 0.355 77 W C -0.170 176.317 176.519 -0.053 0.000 1.313 77 W CA -0.172 57.235 57.345 0.102 0.000 1.358 77 W CB 0.154 29.639 29.460 0.041 0.000 1.166 77 W HN 0.191 nan 8.180 nan 0.000 0.630 78 L N 2.525 123.865 121.223 0.196 0.000 2.353 78 L HA 0.470 4.811 4.340 0.002 0.000 0.270 78 L C -0.044 176.890 176.870 0.107 0.000 1.003 78 L CA -0.420 54.380 54.840 -0.067 0.000 0.862 78 L CB 0.306 42.392 42.059 0.046 0.000 1.221 78 L HN 0.373 nan 8.230 nan 0.000 0.430 79 T N 3.063 117.655 114.554 0.064 0.000 2.837 79 T HA 0.663 5.014 4.350 0.002 0.000 0.285 79 T C -0.136 174.626 174.700 0.103 0.000 0.984 79 T CA -0.648 61.510 62.100 0.096 0.000 1.049 79 T CB 0.937 69.842 68.868 0.062 0.000 0.947 79 T HN 0.513 nan 8.240 nan 0.000 0.472 80 L N 3.736 125.051 121.223 0.154 0.000 2.307 80 L HA 0.578 4.919 4.340 0.002 0.000 0.284 80 L C -0.219 176.788 176.870 0.230 0.000 1.023 80 L CA -1.033 53.961 54.840 0.256 0.000 0.810 80 L CB 1.412 43.656 42.059 0.309 0.000 1.231 80 L HN 0.605 nan 8.230 nan 0.000 0.423 81 I N 3.593 124.344 120.570 0.302 0.000 2.382 81 I HA 0.364 4.535 4.170 0.002 0.000 0.286 81 I C 0.550 176.823 176.117 0.261 0.000 1.002 81 I CA -0.504 60.926 61.300 0.216 0.000 1.135 81 I CB 1.720 39.810 38.000 0.149 0.000 1.288 81 I HN 0.888 nan 8.210 nan 0.000 0.448 82 A N 6.127 129.009 122.820 0.102 0.000 2.800 82 A HA -0.104 4.217 4.320 0.002 0.000 0.292 82 A C -2.378 175.110 177.584 -0.160 0.000 1.474 82 A CA -0.345 51.703 52.037 0.019 0.000 0.744 82 A CB -1.926 17.120 19.000 0.077 0.000 1.044 82 A HN 0.477 nan 8.150 nan 0.000 0.489 83 P HA 0.360 nan 4.420 nan 0.000 0.274 83 P C -2.218 174.629 177.300 -0.756 0.000 1.231 83 P CA -1.099 61.289 63.100 -1.186 0.000 0.790 83 P CB 0.081 31.264 31.700 -0.861 0.000 0.951 84 P HA -0.012 nan 4.420 nan 0.000 0.271 84 P C 0.835 177.911 177.300 -0.373 0.000 1.233 84 P CA -0.036 62.790 63.100 -0.456 0.000 0.789 84 P CB 0.361 31.823 31.700 -0.397 0.000 0.951 85 A N 2.149 124.826 122.820 -0.238 0.000 1.958 85 A HA -0.217 4.104 4.320 0.002 0.000 0.221 85 A C 2.385 179.847 177.584 -0.203 0.000 1.178 85 A CA 2.410 54.340 52.037 -0.178 0.000 0.642 85 A CB -1.780 17.149 19.000 -0.119 0.000 0.816 85 A HN 0.606 nan 8.150 nan 0.000 0.453 86 S N -0.509 115.036 115.700 -0.258 0.000 2.390 86 S HA -0.198 4.273 4.470 0.002 0.000 0.234 86 S C 0.792 175.160 174.600 -0.386 0.000 1.063 86 S CA 1.371 59.384 58.200 -0.311 0.000 1.108 86 S CB -0.601 62.361 63.200 -0.396 0.000 0.975 86 S HN 0.385 nan 8.310 nan 0.000 0.442 87 L N 3.254 124.180 121.223 -0.494 0.000 2.597 87 L HA 0.088 4.429 4.340 0.002 0.000 0.261 87 L C 0.633 177.476 176.870 -0.045 0.000 1.389 87 L CA 0.623 55.238 54.840 -0.375 0.000 1.203 87 L CB -1.724 40.098 42.059 -0.395 0.000 1.401 87 L HN 0.096 nan 8.230 nan 0.000 0.443 88 T N -1.116 113.484 114.554 0.076 0.000 2.802 88 T HA -0.059 4.292 4.350 0.002 0.000 0.305 88 T C 1.400 176.228 174.700 0.214 0.000 1.053 88 T CA -0.139 62.045 62.100 0.140 0.000 1.058 88 T CB 0.719 69.681 68.868 0.157 0.000 0.988 88 T HN 0.511 nan 8.240 nan 0.000 0.539 89 H N 0.625 119.747 119.070 0.087 0.000 2.387 89 H HA -0.075 4.482 4.556 0.001 0.000 0.299 89 H C 2.201 177.584 175.328 0.092 0.000 1.099 89 H CA 2.264 58.360 56.048 0.080 0.000 1.315 89 H CB 0.229 30.019 29.762 0.047 0.000 1.380 89 H HN 0.765 nan 8.280 nan 0.000 0.513 90 E N -0.881 119.418 120.200 0.166 0.000 2.046 90 E HA -0.190 4.161 4.350 0.002 0.000 0.190 90 E C 2.012 178.655 176.600 0.072 0.000 0.982 90 E CA 0.842 57.297 56.400 0.091 0.000 0.800 90 E CB -0.420 29.343 29.700 0.105 0.000 0.756 90 E HN 0.616 nan 8.360 nan 0.000 0.449 91 W N 1.120 122.413 121.300 -0.010 0.000 2.305 91 W HA -0.271 4.390 4.660 0.002 0.000 0.308 91 W C 1.830 178.335 176.519 -0.023 0.000 1.226 91 W CA 1.512 58.849 57.345 -0.014 0.000 1.253 91 W CB -0.340 29.112 29.460 -0.013 0.000 1.146 91 W HN 0.151 nan 8.180 nan 0.000 0.507 92 L N 1.041 122.344 121.223 0.135 0.000 1.994 92 L HA -0.211 4.130 4.340 0.002 0.000 0.208 92 L C 2.795 179.542 176.870 -0.204 0.000 1.071 92 L CA 2.781 57.602 54.840 -0.031 0.000 0.745 92 L CB -1.590 40.514 42.059 0.075 0.000 0.892 92 L HN 0.166 nan 8.230 nan 0.000 0.431 93 R N -1.063 119.337 120.500 -0.166 0.000 2.115 93 R HA -0.064 4.277 4.340 0.002 0.000 0.230 93 R C 2.235 178.425 176.300 -0.184 0.000 1.111 93 R CA 0.944 56.951 56.100 -0.156 0.000 0.976 93 R CB -0.503 29.724 30.300 -0.123 0.000 0.870 93 R HN 0.178 nan 8.270 nan 0.000 0.445 94 R N 0.673 121.040 120.500 -0.222 0.000 2.092 94 R HA 0.046 4.387 4.340 0.002 0.000 0.231 94 R C 2.016 178.110 176.300 -0.344 0.000 1.119 94 R CA 1.294 57.252 56.100 -0.235 0.000 0.970 94 R CB -0.257 29.918 30.300 -0.209 0.000 0.864 94 R HN 0.381 nan 8.270 nan 0.000 0.440 95 A N 0.555 123.029 122.820 -0.576 0.000 2.239 95 A HA 0.109 4.430 4.320 0.002 0.000 0.209 95 A C 1.129 178.507 177.584 -0.342 0.000 1.171 95 A CA 0.722 52.381 52.037 -0.631 0.000 0.768 95 A CB -0.461 17.827 19.000 -1.187 0.000 0.790 95 A HN 0.441 nan 8.150 nan 0.000 0.478 96 G N 0.365 109.012 108.800 -0.256 0.000 2.393 96 G HA2 -0.211 3.750 3.960 0.002 0.000 0.299 96 G HA3 -0.211 3.750 3.960 0.002 0.000 0.299 96 G C 0.081 174.908 174.900 -0.120 0.000 0.990 96 G CA 0.613 45.620 45.100 -0.156 0.000 1.118 96 G HN 1.401 nan 8.290 nan 0.000 0.513 97 L N -2.181 118.972 121.223 -0.118 0.000 2.322 97 L HA 0.528 4.869 4.340 0.002 0.000 0.279 97 L C 0.628 177.481 176.870 -0.029 0.000 1.036 97 L CA -0.971 53.834 54.840 -0.058 0.000 0.807 97 L CB 1.334 43.376 42.059 -0.028 0.000 1.226 97 L HN 0.171 nan 8.230 nan 0.000 0.433 98 N N 2.102 120.794 118.700 -0.012 0.000 2.576 98 N HA -0.066 4.675 4.740 0.002 0.000 0.307 98 N C 0.576 176.101 175.510 0.024 0.000 1.213 98 N CA -0.197 52.850 53.050 -0.005 0.000 1.156 98 N CB 0.180 38.657 38.487 -0.016 0.000 1.463 98 N HN 0.638 nan 8.380 nan 0.000 0.504 99 R N 1.001 121.516 120.500 0.025 0.000 2.388 99 R HA -0.152 4.189 4.340 0.002 0.000 0.233 99 R C 0.482 176.855 176.300 0.122 0.000 1.156 99 R CA 0.985 57.121 56.100 0.060 0.000 1.036 99 R CB -0.034 30.277 30.300 0.017 0.000 0.847 99 R HN 0.594 nan 8.270 nan 0.000 0.483 100 E N 0.242 120.499 120.200 0.094 0.000 2.423 100 E HA 0.134 4.485 4.350 0.002 0.000 0.198 100 E C 0.395 177.012 176.600 0.029 0.000 1.038 100 E CA -0.057 56.420 56.400 0.128 0.000 1.011 100 E CB 0.535 30.271 29.700 0.059 0.000 1.118 100 E HN 0.232 nan 8.360 nan 0.000 0.451 101 R N 0.303 120.846 120.500 0.071 0.000 2.468 101 R HA 0.278 4.619 4.340 0.002 0.000 0.352 101 R C -0.166 176.298 176.300 0.273 0.000 0.858 101 R CA 0.007 55.986 56.100 -0.202 0.000 1.108 101 R CB 1.055 31.233 30.300 -0.202 0.000 1.741 101 R HN 0.042 nan 8.270 nan 0.000 0.504 102 I N 2.398 123.229 120.570 0.435 0.000 2.389 102 I HA 0.364 4.535 4.170 0.002 0.000 0.288 102 I C -0.251 176.065 176.117 0.331 0.000 0.999 102 I CA -0.746 60.775 61.300 0.368 0.000 1.129 102 I CB 1.799 39.929 38.000 0.217 0.000 1.288 102 I HN -0.174 nan 8.210 nan 0.000 0.444 103 L N 6.706 128.078 121.223 0.249 0.000 2.334 103 L HA 0.582 4.923 4.340 0.002 0.000 0.275 103 L C -0.570 176.349 176.870 0.082 0.000 1.036 103 L CA -0.729 54.146 54.840 0.059 0.000 0.807 103 L CB 2.195 44.212 42.059 -0.069 0.000 1.231 103 L HN 0.494 nan 8.230 nan 0.000 0.438 104 L N 3.702 124.955 121.223 0.050 0.000 2.492 104 L HA 0.396 4.737 4.340 0.002 0.000 0.258 104 L C -1.285 175.605 176.870 0.032 0.000 1.028 104 L CA -0.512 54.366 54.840 0.064 0.000 0.900 104 L CB 1.216 43.322 42.059 0.078 0.000 1.191 104 L HN 0.403 nan 8.230 nan 0.000 0.459 105 L N 2.948 124.189 121.223 0.031 0.000 2.357 105 L HA 0.508 4.849 4.340 0.002 0.000 0.273 105 L C 0.123 177.003 176.870 0.017 0.000 1.080 105 L CA 0.099 54.947 54.840 0.014 0.000 0.803 105 L CB 1.261 43.327 42.059 0.012 0.000 1.174 105 L HN 0.486 nan 8.230 nan 0.000 0.443 106 Q N 1.116 120.919 119.800 0.004 0.000 2.306 106 Q HA 0.853 5.194 4.340 0.002 0.000 0.265 106 Q C -1.196 174.805 176.000 0.003 0.000 1.022 106 Q CA -0.465 55.337 55.803 -0.003 0.000 0.853 106 Q CB 2.110 30.841 28.738 -0.013 0.000 1.327 106 Q HN 0.744 nan 8.270 nan 0.000 0.449 107 A N 2.429 125.251 122.820 0.004 0.000 2.498 107 A HA 0.583 4.904 4.320 0.002 0.000 0.298 107 A C -0.477 177.109 177.584 0.002 0.000 1.075 107 A CA -0.569 51.474 52.037 0.009 0.000 0.714 107 A CB 1.335 20.350 19.000 0.026 0.000 1.299 107 A HN 0.798 nan 8.150 nan 0.000 0.407 108 K N -0.056 120.345 120.400 0.002 0.000 2.276 108 K HA 0.132 4.453 4.320 0.002 0.000 0.198 108 K C -0.403 176.199 176.600 0.003 0.000 1.052 108 K CA 0.343 56.629 56.287 -0.002 0.000 0.984 108 K CB 0.369 32.867 32.500 -0.003 0.000 0.836 108 K HN 0.669 nan 8.250 nan 0.000 0.490 109 D N 0.904 121.309 120.400 0.008 0.000 2.192 109 D HA 0.048 4.689 4.640 0.002 0.000 0.246 109 D C -0.087 176.225 176.300 0.020 0.000 1.042 109 D CA -0.169 53.838 54.000 0.011 0.000 0.847 109 D CB 1.309 42.115 40.800 0.009 0.000 1.186 109 D HN -0.026 nan 8.370 nan 0.000 0.461 110 N N 2.019 120.733 118.700 0.023 0.000 2.635 110 N HA -0.142 4.598 4.740 0.002 0.000 0.191 110 N C 0.815 176.343 175.510 0.031 0.000 1.155 110 N CA 0.484 53.555 53.050 0.034 0.000 0.927 110 N CB 0.375 38.882 38.487 0.032 0.000 0.976 110 N HN 0.431 nan 8.380 nan 0.000 0.448 111 A N -0.301 122.532 122.820 0.022 0.000 2.013 111 A HA 0.399 4.720 4.320 0.002 0.000 0.204 111 A C 2.214 179.808 177.584 0.018 0.000 1.262 111 A CA 0.663 52.710 52.037 0.017 0.000 0.800 111 A CB -0.356 18.650 19.000 0.010 0.000 0.909 111 A HN 0.279 nan 8.150 nan 0.000 0.472 112 A N 0.326 123.157 122.820 0.018 0.000 1.930 112 A HA 0.221 4.542 4.320 0.002 0.000 0.217 112 A C 2.397 179.996 177.584 0.026 0.000 1.175 112 A CA 1.877 53.924 52.037 0.017 0.000 0.627 112 A CB -0.838 18.170 19.000 0.013 0.000 0.815 112 A HN 0.971 nan 8.150 nan 0.000 0.443 113 A N -0.255 122.586 122.820 0.036 0.000 1.902 113 A HA -0.071 4.250 4.320 0.002 0.000 0.217 113 A C 2.171 179.787 177.584 0.054 0.000 1.181 113 A CA 1.522 53.592 52.037 0.055 0.000 0.623 113 A CB -0.630 18.417 19.000 0.077 0.000 0.818 113 A HN 0.703 nan 8.150 nan 0.000 0.443 114 L N -0.947 120.302 121.223 0.043 0.000 2.191 114 L HA -0.067 4.274 4.340 0.002 0.000 0.212 114 L C 2.572 179.458 176.870 0.026 0.000 1.103 114 L CA 1.402 56.262 54.840 0.035 0.000 0.769 114 L CB -0.246 41.826 42.059 0.021 0.000 0.908 114 L HN 0.372 nan 8.230 nan 0.000 0.438 115 A N -0.129 122.704 122.820 0.022 0.000 1.840 115 A HA -0.119 4.202 4.320 0.002 0.000 0.214 115 A C 2.165 179.760 177.584 0.019 0.000 1.198 115 A CA 1.475 53.522 52.037 0.016 0.000 0.608 115 A CB -0.837 18.170 19.000 0.012 0.000 0.839 115 A HN 0.411 nan 8.150 nan 0.000 0.443 116 L N -0.032 121.206 121.223 0.024 0.000 2.013 116 L HA -0.229 4.112 4.340 0.002 0.000 0.212 116 L C 2.897 179.785 176.870 0.030 0.000 1.073 116 L CA 1.764 56.619 54.840 0.024 0.000 0.753 116 L CB -0.445 41.631 42.059 0.029 0.000 0.890 116 L HN 0.376 nan 8.230 nan 0.000 0.432 117 S N -1.268 114.457 115.700 0.041 0.000 2.387 117 S HA -0.234 4.236 4.470 0.002 0.000 0.230 117 S C 1.997 176.620 174.600 0.038 0.000 1.035 117 S CA 1.541 59.769 58.200 0.046 0.000 1.014 117 S CB -0.498 62.737 63.200 0.058 0.000 0.836 117 S HN 0.494 nan 8.310 nan 0.000 0.466 118 C N 1.270 120.588 119.300 0.030 0.000 2.475 118 C HA 0.054 4.515 4.460 0.002 0.000 0.279 118 C C 2.622 177.624 174.990 0.021 0.000 1.322 118 C CA 0.075 59.107 59.018 0.024 0.000 1.734 118 C CB -1.060 26.689 27.740 0.015 0.000 2.005 118 C HN 0.621 nan 8.230 nan 0.000 0.495 119 E N 1.114 121.325 120.200 0.018 0.000 2.017 119 E HA -0.170 4.181 4.350 0.002 0.000 0.193 119 E C 2.416 179.027 176.600 0.017 0.000 0.997 119 E CA 1.321 57.729 56.400 0.014 0.000 0.804 119 E CB -0.345 29.361 29.700 0.009 0.000 0.757 119 E HN 0.597 nan 8.360 nan 0.000 0.448 120 A N 1.579 124.410 122.820 0.018 0.000 1.896 120 A HA -0.264 4.057 4.320 0.002 0.000 0.220 120 A C 2.259 179.859 177.584 0.028 0.000 1.206 120 A CA 1.735 53.784 52.037 0.020 0.000 0.647 120 A CB -1.051 17.962 19.000 0.022 0.000 0.828 120 A HN 0.170 nan 8.150 nan 0.000 0.455 121 L N -1.758 119.483 121.223 0.030 0.000 1.994 121 L HA -0.211 4.130 4.340 0.002 0.000 0.208 121 L C 2.853 179.743 176.870 0.035 0.000 1.071 121 L CA 1.876 56.737 54.840 0.035 0.000 0.745 121 L CB -0.530 41.553 42.059 0.039 0.000 0.892 121 L HN 0.410 nan 8.230 nan 0.000 0.431 122 R N -0.093 120.424 120.500 0.029 0.000 2.094 122 R HA -0.207 4.134 4.340 0.002 0.000 0.239 122 R C 2.200 178.516 176.300 0.028 0.000 1.137 122 R CA 1.481 57.596 56.100 0.025 0.000 0.943 122 R CB -0.280 30.032 30.300 0.019 0.000 0.850 122 R HN 0.193 nan 8.270 nan 0.000 0.433 123 L N -0.147 121.092 121.223 0.027 0.000 2.263 123 L HA -0.090 4.251 4.340 0.002 0.000 0.216 123 L C 1.528 178.424 176.870 0.044 0.000 1.111 123 L CA 2.042 56.900 54.840 0.030 0.000 0.773 123 L CB -1.625 40.448 42.059 0.024 0.000 0.906 123 L HN 0.670 nan 8.230 nan 0.000 0.439 124 G N -0.021 108.809 108.800 0.050 0.000 2.225 124 G HA2 -0.350 3.611 3.960 0.002 0.000 0.267 124 G HA3 -0.350 3.611 3.960 0.002 0.000 0.267 124 G C 1.066 176.020 174.900 0.091 0.000 1.024 124 G CA 0.516 45.654 45.100 0.064 0.000 0.784 124 G HN 0.452 nan 8.290 nan 0.000 0.507 125 R N -0.519 120.048 120.500 0.110 0.000 2.432 125 R HA 0.255 4.596 4.340 0.002 0.000 0.260 125 R C 0.082 176.538 176.300 0.260 0.000 0.935 125 R CA 0.297 56.505 56.100 0.180 0.000 1.080 125 R CB 0.690 31.091 30.300 0.169 0.000 1.155 125 R HN 0.300 nan 8.270 nan 0.000 0.531 126 S N 0.622 116.425 115.700 0.172 0.000 2.532 126 S HA 0.179 4.650 4.470 0.002 0.000 0.299 126 S C 0.666 175.314 174.600 0.079 0.000 1.105 126 S CA -0.860 57.425 58.200 0.141 0.000 1.018 126 S CB 1.356 64.600 63.200 0.073 0.000 1.021 126 S HN 0.369 nan 8.310 nan 0.000 0.483 127 H N 0.907 120.027 119.070 0.082 0.000 2.470 127 H HA 0.150 4.707 4.556 0.001 0.000 0.289 127 H C -0.227 175.124 175.328 0.039 0.000 1.033 127 H CA 0.413 56.488 56.048 0.044 0.000 1.331 127 H CB 0.053 29.826 29.762 0.018 0.000 1.414 127 H HN 0.409 nan 8.280 nan 0.000 0.545 128 T N 1.640 115.951 114.554 -0.405 0.000 2.952 128 T HA 0.456 4.807 4.350 0.002 0.000 0.305 128 T C -1.083 173.517 174.700 -0.167 0.000 1.064 128 T CA -0.639 61.327 62.100 -0.224 0.000 1.008 128 T CB 2.929 71.670 68.868 -0.211 0.000 1.078 128 T HN 0.021 nan 8.240 nan 0.000 0.459 129 V N 3.222 123.089 119.914 -0.078 0.000 2.443 129 V HA 0.436 4.557 4.120 0.002 0.000 0.293 129 V C -0.275 175.787 176.094 -0.055 0.000 1.021 129 V CA -0.770 61.509 62.300 -0.036 0.000 0.848 129 V CB 1.759 33.583 31.823 0.002 0.000 0.998 129 V HN 0.757 nan 8.190 nan 0.000 0.424 130 V N 4.420 124.301 119.914 -0.054 0.000 2.383 130 V HA 0.447 4.567 4.120 0.002 0.000 0.275 130 V C 0.447 176.417 176.094 -0.207 0.000 1.036 130 V CA -0.021 62.173 62.300 -0.177 0.000 0.889 130 V CB 1.472 33.177 31.823 -0.196 0.000 0.985 130 V HN 0.911 nan 8.190 nan 0.000 0.459 131 S N 3.541 119.053 115.700 -0.314 0.000 2.651 131 S HA 0.598 5.069 4.470 0.002 0.000 0.291 131 S C -0.912 173.382 174.600 -0.511 0.000 1.141 131 S CA -0.508 57.578 58.200 -0.189 0.000 1.027 131 S CB 1.226 64.414 63.200 -0.021 0.000 1.043 131 S HN 0.751 nan 8.310 nan 0.000 0.530 132 W N 1.377 122.686 121.300 0.015 0.000 1.506 132 W HA 0.465 5.126 4.660 0.001 0.000 0.296 132 W C -1.160 175.366 176.519 0.013 0.000 0.847 132 W CA -0.383 56.964 57.345 0.004 0.000 2.203 132 W CB -0.153 29.298 29.460 -0.015 0.000 2.219 132 W HN 0.192 nan 8.180 nan 0.000 0.464 133 L N 3.258 124.565 121.223 0.139 0.000 2.275 133 L HA 0.571 4.912 4.340 0.002 0.000 0.288 133 L C 0.228 177.150 176.870 0.085 0.000 1.046 133 L CA -0.434 54.471 54.840 0.110 0.000 0.805 133 L CB 1.149 43.262 42.059 0.088 0.000 1.193 133 L HN 0.240 nan 8.230 nan 0.000 0.426 134 E N 3.136 123.381 120.200 0.074 0.000 2.343 134 E HA 0.505 4.856 4.350 0.002 0.000 0.286 134 E C -2.855 173.770 176.600 0.042 0.000 0.915 134 E CA -1.737 54.696 56.400 0.055 0.000 0.784 134 E CB 1.264 30.998 29.700 0.057 0.000 1.251 134 E HN 0.246 nan 8.360 nan 0.000 0.407 135 P HA 0.278 nan 4.420 nan 0.000 0.275 135 P C -1.209 176.108 177.300 0.027 0.000 1.266 135 P CA -0.720 62.396 63.100 0.027 0.000 0.793 135 P CB 0.491 32.201 31.700 0.017 0.000 1.074 136 L N 0.410 121.646 121.223 0.023 0.000 2.471 136 L HA 0.301 4.642 4.340 0.002 0.000 0.263 136 L C -0.110 176.751 176.870 -0.016 0.000 0.985 136 L CA -0.166 54.681 54.840 0.011 0.000 0.868 136 L CB 0.690 42.773 42.059 0.040 0.000 1.203 136 L HN 0.485 nan 8.230 nan 0.000 0.429 137 S N 2.839 118.522 115.700 -0.029 0.000 2.569 137 S HA 0.081 4.551 4.470 0.002 0.000 0.274 137 S C 1.213 175.770 174.600 -0.071 0.000 1.353 137 S CA -0.098 58.079 58.200 -0.040 0.000 1.023 137 S CB 0.648 63.827 63.200 -0.036 0.000 0.876 137 S HN 0.792 nan 8.310 nan 0.000 0.540 138 R N 0.628 121.090 120.500 -0.063 0.000 2.237 138 R HA -0.064 4.277 4.340 0.002 0.000 0.219 138 R C 2.047 178.284 176.300 -0.105 0.000 1.080 138 R CA 1.070 57.120 56.100 -0.085 0.000 0.995 138 R CB -0.851 29.416 30.300 -0.055 0.000 0.875 138 R HN 0.828 nan 8.270 nan 0.000 0.462 139 A N 0.897 123.667 122.820 -0.083 0.000 1.832 139 A HA -0.005 4.316 4.320 0.002 0.000 0.214 139 A C 2.360 179.881 177.584 -0.106 0.000 1.204 139 A CA 1.254 53.244 52.037 -0.079 0.000 0.606 139 A CB -1.009 17.960 19.000 -0.053 0.000 0.849 139 A HN 0.428 nan 8.150 nan 0.000 0.445 140 A N 0.155 122.916 122.820 -0.098 0.000 1.929 140 A HA -0.314 4.007 4.320 0.002 0.000 0.221 140 A C 2.238 179.704 177.584 -0.198 0.000 1.211 140 A CA 2.198 54.170 52.037 -0.107 0.000 0.657 140 A CB -0.682 18.272 19.000 -0.077 0.000 0.827 140 A HN 0.601 nan 8.150 nan 0.000 0.462 141 R N -0.587 119.723 120.500 -0.317 0.000 2.080 141 R HA -0.150 4.191 4.340 0.002 0.000 0.236 141 R C 2.315 178.349 176.300 -0.444 0.000 1.137 141 R CA 1.730 57.443 56.100 -0.645 0.000 0.943 141 R CB -0.416 29.427 30.300 -0.761 0.000 0.846 141 R HN 0.547 nan 8.270 nan 0.000 0.431 142 K N 0.808 121.050 120.400 -0.263 0.000 2.113 142 K HA -0.235 4.086 4.320 0.002 0.000 0.208 142 K C 2.274 178.803 176.600 -0.119 0.000 1.047 142 K CA 1.643 57.835 56.287 -0.159 0.000 0.928 142 K CB -0.113 32.325 32.500 -0.103 0.000 0.716 142 K HN 0.333 nan 8.250 nan 0.000 0.446 143 Q N 0.565 120.298 119.800 -0.113 0.000 2.020 143 Q HA -0.149 4.192 4.340 0.002 0.000 0.202 143 Q C 2.286 178.254 176.000 -0.052 0.000 0.982 143 Q CA 1.357 57.119 55.803 -0.067 0.000 0.838 143 Q CB -0.199 28.507 28.738 -0.055 0.000 0.899 143 Q HN 0.316 nan 8.270 nan 0.000 0.423 144 L N 0.155 121.333 121.223 -0.076 0.000 2.046 144 L HA -0.204 4.137 4.340 0.002 0.000 0.208 144 L C 2.705 179.595 176.870 0.033 0.000 1.077 144 L CA 1.103 55.943 54.840 -0.001 0.000 0.747 144 L CB -0.584 41.502 42.059 0.046 0.000 0.896 144 L HN 0.219 nan 8.230 nan 0.000 0.432 145 S N 0.033 115.719 115.700 -0.023 0.000 2.370 145 S HA -0.278 4.193 4.470 0.002 0.000 0.226 145 S C 2.205 176.821 174.600 0.026 0.000 1.033 145 S CA 1.846 60.066 58.200 0.033 0.000 1.011 145 S CB -0.164 63.028 63.200 -0.013 0.000 0.852 145 S HN 0.388 nan 8.310 nan 0.000 0.457 146 R N 0.471 120.971 120.500 0.000 0.000 2.062 146 R HA 0.075 4.416 4.340 0.002 0.000 0.229 146 R C 2.437 178.746 176.300 0.016 0.000 1.128 146 R CA 1.355 57.459 56.100 0.006 0.000 0.960 146 R CB -0.823 29.474 30.300 -0.006 0.000 0.855 146 R HN 0.426 nan 8.270 nan 0.000 0.432 147 A N 0.967 123.797 122.820 0.016 0.000 1.908 147 A HA -0.149 4.172 4.320 0.002 0.000 0.218 147 A C 2.421 180.026 177.584 0.034 0.000 1.181 147 A CA 1.858 53.909 52.037 0.023 0.000 0.627 147 A CB -0.996 18.018 19.000 0.023 0.000 0.818 147 A HN 0.576 nan 8.150 nan 0.000 0.445 148 A N -0.702 122.146 122.820 0.047 0.000 1.908 148 A HA -0.235 4.086 4.320 0.002 0.000 0.218 148 A C 2.130 179.742 177.584 0.046 0.000 1.181 148 A CA 1.716 53.786 52.037 0.055 0.000 0.627 148 A CB -0.598 18.449 19.000 0.078 0.000 0.818 148 A HN 0.682 nan 8.150 nan 0.000 0.445 149 Q N -0.545 119.279 119.800 0.041 0.000 2.119 149 Q HA -0.019 4.322 4.340 0.002 0.000 0.201 149 Q C 2.093 178.111 176.000 0.029 0.000 0.972 149 Q CA 1.098 56.921 55.803 0.034 0.000 0.847 149 Q CB -0.286 28.470 28.738 0.028 0.000 0.903 149 Q HN 0.666 nan 8.270 nan 0.000 0.433 150 L N -0.167 121.072 121.223 0.027 0.000 2.017 150 L HA -0.103 4.238 4.340 0.002 0.000 0.208 150 L C 2.171 179.058 176.870 0.029 0.000 1.073 150 L CA 1.196 56.050 54.840 0.024 0.000 0.745 150 L CB -0.604 41.467 42.059 0.021 0.000 0.894 150 L HN 0.310 nan 8.230 nan 0.000 0.432 151 G N -1.530 107.290 108.800 0.034 0.000 2.956 151 G HA2 -0.061 3.900 3.960 0.002 0.000 0.207 151 G HA3 -0.061 3.900 3.960 0.002 0.000 0.207 151 G C 0.536 175.463 174.900 0.046 0.000 1.162 151 G CA -0.240 44.884 45.100 0.040 0.000 0.796 151 G HN 0.533 nan 8.290 nan 0.000 0.527 152 Q N -1.515 118.309 119.800 0.041 0.000 2.451 152 Q HA -0.217 4.124 4.340 0.002 0.000 0.305 152 Q C 0.484 176.516 176.000 0.054 0.000 1.345 152 Q CA 0.349 56.177 55.803 0.043 0.000 0.854 152 Q CB -1.993 26.770 28.738 0.040 0.000 1.162 152 Q HN 0.686 nan 8.270 nan 0.000 0.440 153 A N 0.024 122.876 122.820 0.054 0.000 2.470 153 A HA 0.779 5.100 4.320 0.002 0.000 0.271 153 A C -0.734 176.880 177.584 0.051 0.000 1.269 153 A CA -0.638 51.435 52.037 0.060 0.000 0.828 153 A CB 1.499 20.531 19.000 0.053 0.000 1.374 153 A HN 0.114 nan 8.150 nan 0.000 0.454 154 Q N 0.411 120.235 119.800 0.040 0.000 2.353 154 Q HA 0.531 4.872 4.340 0.002 0.000 0.268 154 Q C -1.015 174.985 176.000 -0.000 0.000 1.045 154 Q CA -0.263 55.553 55.803 0.022 0.000 0.811 154 Q CB 1.863 30.610 28.738 0.014 0.000 1.305 154 Q HN 0.647 nan 8.270 nan 0.000 0.447 155 S N 2.507 118.214 115.700 0.011 0.000 2.437 155 S HA 0.648 5.119 4.470 0.002 0.000 0.305 155 S C -1.169 173.311 174.600 -0.200 0.000 1.109 155 S CA -0.565 57.638 58.200 0.005 0.000 1.099 155 S CB 0.316 63.648 63.200 0.220 0.000 1.004 155 S HN 0.441 nan 8.310 nan 0.000 0.475 156 L N 5.431 126.514 121.223 -0.233 0.000 2.376 156 L HA 0.661 5.002 4.340 0.002 0.000 0.275 156 L C -0.924 175.724 176.870 -0.371 0.000 0.987 156 L CA -0.297 54.324 54.840 -0.364 0.000 0.828 156 L CB 1.703 43.602 42.059 -0.268 0.000 1.249 156 L HN 0.701 nan 8.230 nan 0.000 0.409 157 N N 4.793 123.233 118.700 -0.434 0.000 2.408 157 N HA 0.565 5.306 4.740 0.002 0.000 0.280 157 N C -1.387 173.929 175.510 -0.325 0.000 1.002 157 N CA -0.282 52.593 53.050 -0.291 0.000 0.907 157 N CB 1.232 39.700 38.487 -0.031 0.000 1.161 157 N HN 0.615 nan 8.380 nan 0.000 0.488 158 I N 3.122 123.426 120.570 -0.444 0.000 2.362 158 I HA 0.352 4.523 4.170 0.002 0.000 0.289 158 I C 0.051 176.093 176.117 -0.126 0.000 0.994 158 I CA -0.723 60.348 61.300 -0.381 0.000 1.158 158 I CB 1.280 38.820 38.000 -0.766 0.000 1.315 158 I HN 0.323 nan 8.210 nan 0.000 0.451 159 R N 6.883 127.362 120.500 -0.035 0.000 2.369 159 R HA 0.486 4.827 4.340 0.002 0.000 0.310 159 R C -0.717 175.625 176.300 0.070 0.000 1.141 159 R CA -0.511 55.615 56.100 0.044 0.000 1.116 159 R CB 0.683 31.000 30.300 0.028 0.000 1.135 159 R HN 0.530 nan 8.270 nan 0.000 0.529 160 L N 1.766 123.069 121.223 0.134 0.000 2.436 160 L HA 0.376 4.716 4.340 0.002 0.000 0.265 160 L C 1.154 178.062 176.870 0.064 0.000 1.168 160 L CA 0.508 55.415 54.840 0.112 0.000 0.815 160 L CB 0.791 42.936 42.059 0.144 0.000 1.109 160 L HN 0.850 nan 8.230 nan 0.000 0.462 161 G N 0.000 108.824 108.800 0.041 0.000 5.446 161 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 161 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 161 G CA 0.000 45.114 45.100 0.022 0.000 0.502 161 G HN 0.000 nan 8.290 nan 0.000 0.925