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 3kay_1_B DATA FIRST_RESID 35 DATA SEQUENCE SEFTQLSQSI AEFHTYQLGN GRCSSLLAQR IHAPPETVWS VVRRFDRPQI DATA SEQUENCE YKHFIKSCNV SEDFEMRVGC TRDVNVISGL PANTSRERLD LLDDDRRVTG DATA SEQUENCE FSITGGEHRL RNYKSVTTVH RFEKXXEEER IWTVVLESYV VDVPEGNSEE DATA SEQUENCE DTRLFADTVI RLNLQKLASI TEAMNRN 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.574 174.600 -0.044 0.000 1.055 35 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 35 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 36 E N 0.194 120.380 120.200 -0.023 0.000 2.520 36 E HA 0.337 4.689 4.350 0.002 0.000 0.201 36 E C 0.215 176.624 176.600 -0.320 0.000 0.894 36 E CA 0.085 56.355 56.400 -0.216 0.000 1.161 36 E CB 0.040 29.652 29.700 -0.146 0.000 1.137 36 E HN 0.317 nan 8.360 nan 0.000 0.510 37 F N 1.483 121.418 119.950 -0.025 0.000 2.727 37 F HA 0.209 4.738 4.527 0.002 0.000 0.302 37 F C 1.938 177.756 175.800 0.029 0.000 1.097 37 F CA 0.444 58.484 58.000 0.066 0.000 1.330 37 F CB 0.473 39.529 39.000 0.093 0.000 1.084 37 F HN -0.034 nan 8.300 nan 0.000 0.578 38 T N -0.880 113.759 114.554 0.142 0.000 2.770 38 T HA -0.142 4.209 4.350 0.002 0.000 0.263 38 T C 2.111 176.848 174.700 0.062 0.000 1.039 38 T CA 1.057 63.209 62.100 0.086 0.000 1.142 38 T CB -0.075 68.823 68.868 0.050 0.000 0.868 38 T HN 0.115 nan 8.240 nan 0.000 0.435 39 Q N 0.296 120.118 119.800 0.037 0.000 2.297 39 Q HA -0.045 4.296 4.340 0.002 0.000 0.208 39 Q C 2.119 178.168 176.000 0.081 0.000 0.981 39 Q CA 0.926 56.764 55.803 0.058 0.000 0.876 39 Q CB -0.253 28.511 28.738 0.043 0.000 0.921 39 Q HN 0.394 nan 8.270 nan 0.000 0.446 40 L N -0.235 121.008 121.223 0.032 0.000 2.200 40 L HA -0.048 4.294 4.340 0.002 0.000 0.200 40 L C 2.241 179.129 176.870 0.030 0.000 1.072 40 L CA 1.486 56.274 54.840 -0.087 0.000 0.787 40 L CB -0.405 41.623 42.059 -0.051 0.000 0.957 40 L HN 0.098 nan 8.230 nan 0.000 0.459 41 S N -1.494 114.258 115.700 0.086 0.000 2.447 41 S HA -0.201 4.270 4.470 0.002 0.000 0.233 41 S C 1.806 176.443 174.600 0.062 0.000 1.006 41 S CA 1.009 59.257 58.200 0.081 0.000 0.957 41 S CB -0.521 62.728 63.200 0.081 0.000 0.773 41 S HN 0.593 nan 8.310 nan 0.000 0.507 42 Q N 1.134 120.972 119.800 0.064 0.000 2.049 42 Q HA -0.011 4.331 4.340 0.002 0.000 0.198 42 Q C 2.438 178.467 176.000 0.050 0.000 0.971 42 Q CA 1.617 57.444 55.803 0.039 0.000 0.833 42 Q CB -0.249 28.513 28.738 0.041 0.000 0.896 42 Q HN 0.635 nan 8.270 nan 0.000 0.434 43 S N 0.954 116.747 115.700 0.155 0.000 2.356 43 S HA -0.132 4.339 4.470 0.002 0.000 0.223 43 S C 1.958 176.700 174.600 0.238 0.000 1.032 43 S CA 0.969 59.341 58.200 0.287 0.000 1.005 43 S CB -0.248 63.267 63.200 0.525 0.000 0.867 43 S HN 0.286 nan 8.310 nan 0.000 0.449 44 I N 1.755 122.469 120.570 0.240 0.000 2.208 44 I HA -0.263 3.909 4.170 0.002 0.000 0.245 44 I C 2.684 178.837 176.117 0.060 0.000 1.097 44 I CA 1.207 62.643 61.300 0.226 0.000 1.363 44 I CB -0.468 37.620 38.000 0.148 0.000 1.051 44 I HN 0.287 nan 8.210 nan 0.000 0.413 45 A N -0.136 122.683 122.820 -0.001 0.000 1.930 45 A HA -0.240 4.082 4.320 0.002 0.000 0.217 45 A C 2.319 179.799 177.584 -0.173 0.000 1.175 45 A CA 1.850 53.843 52.037 -0.074 0.000 0.627 45 A CB -0.459 18.505 19.000 -0.061 0.000 0.815 45 A HN 0.500 nan 8.150 nan 0.000 0.443 46 E N -2.231 117.813 120.200 -0.260 0.000 2.190 46 E HA 0.055 4.407 4.350 0.002 0.000 0.191 46 E C 1.091 177.304 176.600 -0.644 0.000 0.978 46 E CA 0.532 56.621 56.400 -0.518 0.000 0.839 46 E CB 0.046 29.288 29.700 -0.764 0.000 0.787 46 E HN 0.675 nan 8.360 nan 0.000 0.473 47 F N -1.745 118.026 119.950 -0.297 0.000 2.778 47 F HA 0.196 4.724 4.527 0.002 0.000 0.314 47 F C 1.151 176.567 175.800 -0.640 0.000 1.073 47 F CA -0.302 57.410 58.000 -0.480 0.000 1.218 47 F CB 0.884 39.516 39.000 -0.614 0.000 1.037 47 F HN 0.021 nan 8.300 nan 0.000 0.594 48 H N -0.564 118.488 119.070 -0.031 0.000 2.510 48 H HA 0.354 4.911 4.556 0.003 0.000 0.266 48 H C -0.431 174.750 175.328 -0.246 0.000 1.146 48 H CA 0.153 56.158 56.048 -0.071 0.000 0.993 48 H CB 0.404 30.224 29.762 0.096 0.000 1.727 48 H HN -0.110 nan 8.280 nan 0.000 0.590 49 T N 0.955 115.229 114.554 -0.466 0.000 2.824 49 T HA 0.507 4.859 4.350 0.002 0.000 0.282 49 T C -0.875 173.492 174.700 -0.556 0.000 0.993 49 T CA -0.358 61.549 62.100 -0.322 0.000 0.967 49 T CB 1.541 70.302 68.868 -0.178 0.000 0.960 49 T HN 0.082 nan 8.240 nan 0.000 0.441 50 Y N 1.046 121.337 120.300 -0.014 0.000 2.576 50 Y HA 0.429 4.981 4.550 0.002 0.000 0.346 50 Y C 0.070 175.957 175.900 -0.023 0.000 1.018 50 Y CA -1.314 56.771 58.100 -0.026 0.000 1.050 50 Y CB 1.878 40.310 38.460 -0.046 0.000 1.280 50 Y HN 0.434 nan 8.280 nan 0.000 0.474 51 Q N 2.421 122.329 119.800 0.179 0.000 2.431 51 Q HA 0.346 4.687 4.340 0.002 0.000 0.249 51 Q C -1.172 174.874 176.000 0.076 0.000 1.025 51 Q CA -0.804 55.052 55.803 0.087 0.000 0.835 51 Q CB 1.240 30.019 28.738 0.068 0.000 1.207 51 Q HN 0.470 nan 8.270 nan 0.000 0.490 52 L N 3.280 124.535 121.223 0.053 0.000 2.694 52 L HA 0.020 4.361 4.340 0.002 0.000 0.287 52 L C 1.018 177.903 176.870 0.026 0.000 1.249 52 L CA 0.754 55.614 54.840 0.034 0.000 1.177 52 L CB -0.811 41.263 42.059 0.025 0.000 1.435 52 L HN 0.733 nan 8.230 nan 0.000 0.440 53 G N 1.155 109.971 108.800 0.026 0.000 2.699 53 G HA2 -0.097 3.864 3.960 0.002 0.000 0.246 53 G HA3 -0.097 3.864 3.960 0.002 0.000 0.246 53 G C 0.885 175.795 174.900 0.016 0.000 1.219 53 G CA -0.062 45.051 45.100 0.022 0.000 0.866 53 G HN 0.597 nan 8.290 nan 0.000 0.572 54 N N -0.494 118.216 118.700 0.016 0.000 2.083 54 N HA -0.005 4.737 4.740 0.002 0.000 0.190 54 N C 1.911 177.429 175.510 0.014 0.000 1.047 54 N CA 1.638 54.697 53.050 0.014 0.000 0.845 54 N CB -0.190 38.305 38.487 0.013 0.000 1.025 54 N HN 0.507 nan 8.380 nan 0.000 0.428 55 G N -0.162 108.647 108.800 0.015 0.000 3.949 55 G HA2 0.308 4.269 3.960 0.002 0.000 0.295 55 G HA3 0.308 4.269 3.960 0.002 0.000 0.295 55 G C -0.298 174.614 174.900 0.019 0.000 1.286 55 G CA -0.297 44.813 45.100 0.016 0.000 1.171 55 G HN 0.147 nan 8.290 nan 0.000 0.586 56 R N -0.937 119.572 120.500 0.015 0.000 2.837 56 R HA 0.720 5.062 4.340 0.002 0.000 0.271 56 R C -0.757 175.545 176.300 0.003 0.000 0.993 56 R CA -0.575 55.532 56.100 0.012 0.000 0.931 56 R CB 2.298 32.600 30.300 0.003 0.000 1.206 56 R HN 0.400 nan 8.270 nan 0.000 0.474 57 C N -0.664 118.635 119.300 -0.002 0.000 3.241 57 C HA 0.926 5.388 4.460 0.002 0.000 0.312 57 C C -0.717 174.206 174.990 -0.112 0.000 1.350 57 C CA -0.711 58.294 59.018 -0.022 0.000 1.415 57 C CB 1.504 29.265 27.740 0.036 0.000 1.770 57 C HN 0.957 nan 8.230 nan 0.000 0.466 58 S N 0.852 116.409 115.700 -0.238 0.000 2.625 58 S HA 0.902 5.374 4.470 0.002 0.000 0.271 58 S C -0.942 173.315 174.600 -0.572 0.000 1.161 58 S CA -0.024 57.794 58.200 -0.635 0.000 0.820 58 S CB 1.451 64.166 63.200 -0.809 0.000 1.137 58 S HN 2.393 nan 8.310 nan 0.000 0.470 59 S N -0.117 115.057 115.700 -0.875 0.000 2.587 59 S HA 0.666 5.137 4.470 0.002 0.000 0.269 59 S C -2.234 172.184 174.600 -0.302 0.000 1.154 59 S CA -0.808 57.138 58.200 -0.424 0.000 0.824 59 S CB 1.383 64.444 63.200 -0.232 0.000 1.118 59 S HN 1.026 nan 8.310 nan 0.000 0.462 60 L N 3.123 124.296 121.223 -0.084 0.000 2.386 60 L HA 0.756 5.097 4.340 0.002 0.000 0.271 60 L C -2.060 174.807 176.870 -0.006 0.000 0.993 60 L CA -0.795 54.031 54.840 -0.024 0.000 0.819 60 L CB 1.472 43.533 42.059 0.004 0.000 1.294 60 L HN 0.715 nan 8.230 nan 0.000 0.414 61 L N 3.872 125.095 121.223 0.000 0.000 2.388 61 L HA 0.860 5.202 4.340 0.002 0.000 0.264 61 L C -0.474 176.387 176.870 -0.016 0.000 0.998 61 L CA -0.157 54.691 54.840 0.013 0.000 0.817 61 L CB 2.000 44.094 42.059 0.058 0.000 1.338 61 L HN 0.659 nan 8.230 nan 0.000 0.414 62 A N 1.667 124.477 122.820 -0.017 0.000 2.401 62 A HA 0.917 5.238 4.320 0.002 0.000 0.310 62 A C -1.311 176.252 177.584 -0.035 0.000 1.075 62 A CA -0.499 51.517 52.037 -0.035 0.000 0.746 62 A CB 1.908 20.877 19.000 -0.053 0.000 1.277 62 A HN 0.604 nan 8.150 nan 0.000 0.425 63 Q N 0.697 120.467 119.800 -0.050 0.000 2.268 63 Q HA 0.573 4.914 4.340 0.002 0.000 0.266 63 Q C -1.400 174.525 176.000 -0.125 0.000 1.006 63 Q CA -0.424 55.335 55.803 -0.074 0.000 0.824 63 Q CB 1.169 29.877 28.738 -0.050 0.000 1.306 63 Q HN 0.642 nan 8.270 nan 0.000 0.424 64 R N 2.722 123.115 120.500 -0.178 0.000 2.442 64 R HA 0.481 4.822 4.340 0.002 0.000 0.291 64 R C -0.566 175.501 176.300 -0.388 0.000 1.069 64 R CA 0.065 55.998 56.100 -0.279 0.000 1.022 64 R CB 0.092 30.194 30.300 -0.331 0.000 0.976 64 R HN 0.550 nan 8.270 nan 0.000 0.443 65 I N 2.449 122.782 120.570 -0.395 0.000 2.509 65 I HA 0.186 4.357 4.170 0.002 0.000 0.293 65 I C 0.018 175.745 176.117 -0.650 0.000 1.020 65 I CA -0.547 60.480 61.300 -0.454 0.000 1.088 65 I CB 1.661 39.531 38.000 -0.218 0.000 1.267 65 I HN 0.480 nan 8.210 nan 0.000 0.430 66 H N 5.702 124.411 119.070 -0.602 0.000 2.799 66 H HA 0.742 5.300 4.556 0.003 0.000 0.225 66 H C -0.265 174.773 175.328 -0.484 0.000 1.904 66 H CA -0.190 55.140 56.048 -1.197 0.000 1.344 66 H CB -0.129 28.738 29.762 -1.492 0.000 1.744 66 H HN 0.652 nan 8.280 nan 0.000 0.542 67 A N 2.376 125.181 122.820 -0.024 0.000 2.610 67 A HA 0.532 4.854 4.320 0.002 0.000 0.291 67 A C -2.900 174.809 177.584 0.209 0.000 1.086 67 A CA -1.610 50.508 52.037 0.134 0.000 0.677 67 A CB 1.838 20.859 19.000 0.035 0.000 1.278 67 A HN 0.050 nan 8.150 nan 0.000 0.414 68 P HA 0.268 nan 4.420 nan 0.000 0.280 68 P C -2.129 175.246 177.300 0.124 0.000 1.244 68 P CA -1.273 61.924 63.100 0.162 0.000 0.784 68 P CB 0.845 32.621 31.700 0.127 0.000 0.913 69 P HA -0.206 nan 4.420 nan 0.000 0.216 69 P C 1.145 178.523 177.300 0.130 0.000 1.150 69 P CA 1.647 64.811 63.100 0.107 0.000 0.843 69 P CB 0.117 31.863 31.700 0.077 0.000 0.787 70 E N -0.498 119.770 120.200 0.113 0.000 2.058 70 E HA -0.133 4.218 4.350 0.002 0.000 0.194 70 E C 2.152 178.843 176.600 0.151 0.000 0.997 70 E CA 1.942 58.425 56.400 0.139 0.000 0.801 70 E CB -1.331 28.427 29.700 0.096 0.000 0.746 70 E HN 0.254 nan 8.360 nan 0.000 0.450 71 T N 0.291 114.906 114.554 0.102 0.000 2.746 71 T HA -0.138 4.214 4.350 0.002 0.000 0.267 71 T C 2.024 176.749 174.700 0.043 0.000 1.039 71 T CA 1.356 63.495 62.100 0.065 0.000 1.142 71 T CB -0.331 68.569 68.868 0.054 0.000 0.866 71 T HN -0.030 nan 8.240 nan 0.000 0.444 72 V N 0.688 120.637 119.914 0.059 0.000 2.307 72 V HA -0.144 3.977 4.120 0.002 0.000 0.245 72 V C 2.069 178.180 176.094 0.028 0.000 1.045 72 V CA 1.383 63.692 62.300 0.014 0.000 1.024 72 V CB -0.795 31.045 31.823 0.029 0.000 0.651 72 V HN 0.673 nan 8.190 nan 0.000 0.449 73 W N 1.779 123.036 121.300 -0.071 0.000 2.325 73 W HA -0.279 4.382 4.660 0.002 0.000 0.299 73 W C 2.642 179.127 176.519 -0.057 0.000 1.215 73 W CA 2.187 59.492 57.345 -0.068 0.000 1.244 73 W CB -0.200 29.232 29.460 -0.045 0.000 1.140 73 W HN 0.522 nan 8.180 nan 0.000 0.523 74 S N -0.071 115.576 115.700 -0.087 0.000 2.442 74 S HA -0.160 4.311 4.470 0.002 0.000 0.236 74 S C 1.557 176.025 174.600 -0.220 0.000 1.007 74 S CA 1.448 59.547 58.200 -0.169 0.000 0.965 74 S CB -0.654 62.528 63.200 -0.030 0.000 0.773 74 S HN 0.113 nan 8.310 nan 0.000 0.504 75 V N 0.918 120.695 119.914 -0.229 0.000 2.436 75 V HA 0.011 4.132 4.120 0.002 0.000 0.240 75 V C 2.570 178.449 176.094 -0.357 0.000 1.040 75 V CA 0.963 63.122 62.300 -0.236 0.000 1.052 75 V CB -0.627 31.061 31.823 -0.225 0.000 0.707 75 V HN 0.398 nan 8.190 nan 0.000 0.469 76 V N 2.110 121.724 119.914 -0.501 0.000 2.282 76 V HA -0.322 3.799 4.120 0.002 0.000 0.249 76 V C 2.744 178.574 176.094 -0.441 0.000 1.057 76 V CA 2.768 64.750 62.300 -0.529 0.000 1.032 76 V CB -1.040 30.557 31.823 -0.377 0.000 0.645 76 V HN 0.717 nan 8.190 nan 0.000 0.447 77 R N 0.209 120.233 120.500 -0.792 0.000 2.159 77 R HA -0.132 4.209 4.340 0.002 0.000 0.237 77 R C 1.158 177.306 176.300 -0.254 0.000 1.131 77 R CA 0.865 56.520 56.100 -0.743 0.000 0.982 77 R CB -0.410 29.188 30.300 -1.170 0.000 0.868 77 R HN 0.201 nan 8.270 nan 0.000 0.453 78 R N 1.706 122.102 120.500 -0.174 0.000 2.824 78 R HA -0.025 4.316 4.340 0.002 0.000 0.240 78 R C 0.319 176.646 176.300 0.045 0.000 1.548 78 R CA -0.329 55.753 56.100 -0.029 0.000 1.119 78 R CB -0.794 29.479 30.300 -0.044 0.000 1.189 78 R HN 0.306 nan 8.270 nan 0.000 0.596 79 F N 1.803 121.728 119.950 -0.040 0.000 2.202 79 F HA -0.251 4.277 4.527 0.002 0.000 0.301 79 F C 1.888 177.620 175.800 -0.114 0.000 1.082 79 F CA 1.734 59.706 58.000 -0.046 0.000 1.313 79 F CB 0.143 39.172 39.000 0.047 0.000 1.024 79 F HN 0.473 nan 8.300 nan 0.000 0.495 80 D N 1.012 121.403 120.400 -0.015 0.000 2.149 80 D HA -0.226 4.416 4.640 0.002 0.000 0.198 80 D C 0.408 176.526 176.300 -0.304 0.000 0.990 80 D CA 1.175 54.996 54.000 -0.297 0.000 0.839 80 D CB 0.004 40.697 40.800 -0.180 0.000 0.948 80 D HN 0.467 nan 8.370 nan 0.000 0.460 81 R N -0.132 120.245 120.500 -0.205 0.000 2.629 81 R HA 0.347 4.689 4.340 0.002 0.000 0.275 81 R C -2.275 173.924 176.300 -0.168 0.000 1.719 81 R CA -1.168 54.819 56.100 -0.188 0.000 1.472 81 R CB 1.324 31.548 30.300 -0.126 0.000 1.237 81 R HN -0.053 nan 8.270 nan 0.000 0.589 82 P HA -0.084 nan 4.420 nan 0.000 0.236 82 P C 0.195 177.224 177.300 -0.452 0.000 1.177 82 P CA 0.617 63.472 63.100 -0.408 0.000 0.773 82 P CB 0.566 31.964 31.700 -0.502 0.000 0.878 83 Q N 0.162 119.787 119.800 -0.292 0.000 2.181 83 Q HA -0.106 4.236 4.340 0.002 0.000 0.205 83 Q C 2.225 178.098 176.000 -0.212 0.000 0.980 83 Q CA 1.248 56.907 55.803 -0.239 0.000 0.862 83 Q CB -1.150 27.487 28.738 -0.167 0.000 0.905 83 Q HN 0.305 nan 8.270 nan 0.000 0.429 84 I N -0.403 120.083 120.570 -0.139 0.000 2.264 84 I HA -0.258 3.914 4.170 0.002 0.000 0.248 84 I C 1.531 177.640 176.117 -0.015 0.000 1.111 84 I CA 1.435 62.708 61.300 -0.045 0.000 1.382 84 I CB -0.081 37.938 38.000 0.032 0.000 1.060 84 I HN 0.378 nan 8.210 nan 0.000 0.418 85 Y N -1.068 119.130 120.300 -0.170 0.000 2.588 85 Y HA 0.497 5.048 4.550 0.002 0.000 0.247 85 Y C 0.341 176.088 175.900 -0.256 0.000 1.157 85 Y CA -0.934 57.050 58.100 -0.194 0.000 1.215 85 Y CB -0.190 38.189 38.460 -0.136 0.000 1.245 85 Y HN -0.209 nan 8.280 nan 0.000 0.534 86 K N 0.843 120.887 120.400 -0.593 0.000 2.267 86 K HA 0.395 4.716 4.320 0.002 0.000 0.246 86 K C -1.305 175.043 176.600 -0.421 0.000 0.954 86 K CA -0.907 55.070 56.287 -0.517 0.000 0.824 86 K CB 1.656 33.843 32.500 -0.522 0.000 1.167 86 K HN 0.244 nan 8.250 nan 0.000 0.431 87 H N 0.076 119.043 119.070 -0.171 0.000 2.508 87 H HA 0.276 4.833 4.556 0.002 0.000 0.344 87 H C -0.452 174.813 175.328 -0.105 0.000 1.192 87 H CA -0.272 55.592 56.048 -0.307 0.000 1.290 87 H CB 0.517 29.930 29.762 -0.582 0.000 1.571 87 H HN 0.591 nan 8.280 nan 0.000 0.555 88 F N -1.305 118.687 119.950 0.070 0.000 2.988 88 F HA -0.216 4.313 4.527 0.002 0.000 0.287 88 F C -0.511 175.269 175.800 -0.034 0.000 0.781 88 F CA 0.002 58.007 58.000 0.008 0.000 1.221 88 F CB -1.839 37.168 39.000 0.011 0.000 1.392 88 F HN 0.315 nan 8.300 nan 0.000 0.425 89 I N 1.049 121.646 120.570 0.045 0.000 2.307 89 I HA 0.130 4.301 4.170 0.002 0.000 0.289 89 I C 1.351 177.447 176.117 -0.034 0.000 1.021 89 I CA -0.376 60.911 61.300 -0.022 0.000 1.224 89 I CB 1.540 39.478 38.000 -0.103 0.000 1.376 89 I HN 0.133 nan 8.210 nan 0.000 0.470 90 K N 4.519 124.907 120.400 -0.019 0.000 2.007 90 K HA -0.037 4.285 4.320 0.002 0.000 0.206 90 K C 0.504 177.074 176.600 -0.050 0.000 1.047 90 K CA 1.110 57.381 56.287 -0.026 0.000 0.937 90 K CB 0.329 32.820 32.500 -0.014 0.000 0.718 90 K HN 0.765 nan 8.250 nan 0.000 0.438 91 S N -1.771 113.891 115.700 -0.064 0.000 2.588 91 S HA 0.348 4.819 4.470 0.002 0.000 0.269 91 S C -1.469 173.065 174.600 -0.110 0.000 1.157 91 S CA -1.207 56.942 58.200 -0.084 0.000 0.824 91 S CB 1.606 64.765 63.200 -0.070 0.000 1.126 91 S HN 0.220 nan 8.310 nan 0.000 0.464 92 C N 2.645 121.862 119.300 -0.138 0.000 2.397 92 C HA 0.743 5.205 4.460 0.002 0.000 0.325 92 C C -1.276 173.611 174.990 -0.171 0.000 1.201 92 C CA -0.359 58.552 59.018 -0.178 0.000 1.377 92 C CB -0.255 27.339 27.740 -0.243 0.000 2.038 92 C HN 0.859 nan 8.230 nan 0.000 0.457 93 N N 3.695 122.306 118.700 -0.149 0.000 2.362 93 N HA 0.654 5.395 4.740 0.002 0.000 0.298 93 N C -0.253 175.170 175.510 -0.145 0.000 1.048 93 N CA -0.211 52.760 53.050 -0.131 0.000 0.858 93 N CB 2.225 40.664 38.487 -0.079 0.000 1.218 93 N HN 0.706 nan 8.380 nan 0.000 0.488 94 V N -1.312 118.498 119.914 -0.174 0.000 3.204 94 V HA 0.693 4.815 4.120 0.002 0.000 0.316 94 V C 0.758 176.849 176.094 -0.004 0.000 1.160 94 V CA -1.003 61.211 62.300 -0.144 0.000 1.044 94 V CB 1.127 32.629 31.823 -0.536 0.000 1.136 94 V HN 0.705 nan 8.190 nan 0.000 0.455 95 S N -0.667 115.111 115.700 0.131 0.000 2.600 95 S HA 0.214 4.686 4.470 0.002 0.000 0.265 95 S C 0.894 175.575 174.600 0.134 0.000 1.325 95 S CA 0.737 59.015 58.200 0.130 0.000 1.002 95 S CB 1.031 64.324 63.200 0.155 0.000 0.921 95 S HN 0.974 nan 8.310 nan 0.000 0.554 96 E N 1.123 121.376 120.200 0.089 0.000 2.051 96 E HA -0.183 4.168 4.350 0.002 0.000 0.192 96 E C 0.859 177.519 176.600 0.100 0.000 0.991 96 E CA 1.830 58.275 56.400 0.075 0.000 0.799 96 E CB -0.359 29.369 29.700 0.047 0.000 0.748 96 E HN 0.860 nan 8.360 nan 0.000 0.449 97 D N 0.023 120.480 120.400 0.095 0.000 2.870 97 D HA -0.067 4.574 4.640 0.002 0.000 0.241 97 D C -0.333 176.022 176.300 0.092 0.000 1.234 97 D CA -0.493 53.552 54.000 0.075 0.000 0.844 97 D CB -1.217 39.606 40.800 0.038 0.000 1.051 97 D HN 0.096 nan 8.370 nan 0.000 0.469 98 F N 1.312 121.274 119.950 0.020 0.000 2.529 98 F HA 0.287 4.815 4.527 0.002 0.000 0.365 98 F C 0.137 175.952 175.800 0.025 0.000 1.102 98 F CA 0.077 58.095 58.000 0.029 0.000 1.271 98 F CB 0.641 39.663 39.000 0.036 0.000 1.120 98 F HN 0.012 nan 8.300 nan 0.000 0.579 99 E N 5.898 125.431 120.200 -1.112 0.000 2.304 99 E HA 0.239 4.590 4.350 0.002 0.000 0.277 99 E C -1.360 174.643 176.600 -0.996 0.000 0.898 99 E CA -0.900 55.035 56.400 -0.775 0.000 0.764 99 E CB 1.750 31.244 29.700 -0.343 0.000 1.216 99 E HN 0.763 nan 8.360 nan 0.000 0.419 100 M N 5.314 124.540 119.600 -0.623 0.000 2.108 100 M HA 0.329 4.810 4.480 0.002 0.000 0.347 100 M C -0.843 175.328 176.300 -0.215 0.000 1.326 100 M CA 0.154 55.244 55.300 -0.349 0.000 1.126 100 M CB -0.082 32.488 32.600 -0.051 0.000 1.606 100 M HN 0.474 nan 8.290 nan 0.000 0.462 101 R N 2.833 123.204 120.500 -0.215 0.000 2.663 101 R HA 0.508 4.849 4.340 0.002 0.000 0.267 101 R C -1.590 174.628 176.300 -0.137 0.000 1.038 101 R CA -1.177 54.839 56.100 -0.140 0.000 0.886 101 R CB 0.770 30.998 30.300 -0.120 0.000 1.249 101 R HN 0.288 nan 8.270 nan 0.000 0.463 102 V N 2.162 122.023 119.914 -0.089 0.000 2.555 102 V HA 0.183 4.304 4.120 0.002 0.000 0.299 102 V C 1.460 177.517 176.094 -0.061 0.000 1.012 102 V CA 2.158 64.416 62.300 -0.071 0.000 1.180 102 V CB 0.179 31.986 31.823 -0.026 0.000 0.887 102 V HN 1.139 nan 8.190 nan 0.000 0.476 103 G N 3.194 111.956 108.800 -0.064 0.000 2.253 103 G HA2 -0.229 3.732 3.960 0.002 0.000 0.209 103 G HA3 -0.229 3.732 3.960 0.002 0.000 0.209 103 G C 0.577 175.463 174.900 -0.023 0.000 0.997 103 G CA -0.169 44.916 45.100 -0.026 0.000 0.640 103 G HN 0.861 nan 8.290 nan 0.000 0.496 104 C N 1.850 121.101 119.300 -0.083 0.000 2.354 104 C HA 0.424 4.886 4.460 0.002 0.000 0.388 104 C C 1.199 176.248 174.990 0.099 0.000 1.441 104 C CA 1.840 60.830 59.018 -0.046 0.000 1.562 104 C CB -0.288 27.292 27.740 -0.266 0.000 2.552 104 C HN 0.591 nan 8.230 nan 0.000 0.583 105 T N 4.915 119.653 114.554 0.308 0.000 2.893 105 T HA 0.690 5.041 4.350 0.002 0.000 0.293 105 T C -0.756 174.192 174.700 0.413 0.000 1.027 105 T CA -0.583 61.729 62.100 0.352 0.000 0.988 105 T CB 1.122 70.114 68.868 0.208 0.000 1.043 105 T HN 0.847 nan 8.240 nan 0.000 0.461 106 R N 1.273 121.943 120.500 0.283 0.000 2.673 106 R HA 0.663 5.004 4.340 0.002 0.000 0.281 106 R C -1.864 174.415 176.300 -0.035 0.000 0.991 106 R CA -0.963 55.141 56.100 0.008 0.000 0.896 106 R CB 1.432 31.531 30.300 -0.335 0.000 1.201 106 R HN 0.290 nan 8.270 nan 0.000 0.457 107 D N 2.650 123.010 120.400 -0.067 0.000 2.373 107 D HA 0.242 4.884 4.640 0.002 0.000 0.227 107 D C -0.562 175.674 176.300 -0.107 0.000 1.091 107 D CA -0.314 53.650 54.000 -0.059 0.000 0.840 107 D CB 2.060 42.838 40.800 -0.036 0.000 1.060 107 D HN 0.276 nan 8.370 nan 0.000 0.502 108 V N 3.357 123.207 119.914 -0.106 0.000 2.350 108 V HA 0.243 4.364 4.120 0.002 0.000 0.276 108 V C 0.102 176.151 176.094 -0.074 0.000 1.028 108 V CA -0.989 61.237 62.300 -0.124 0.000 0.860 108 V CB 0.878 32.602 31.823 -0.165 0.000 0.990 108 V HN 0.313 nan 8.190 nan 0.000 0.453 109 N N 3.634 122.293 118.700 -0.068 0.000 2.415 109 N HA 0.420 5.161 4.740 0.002 0.000 0.246 109 N C -0.630 174.864 175.510 -0.026 0.000 1.078 109 N CA -0.139 52.886 53.050 -0.042 0.000 0.942 109 N CB 1.842 40.305 38.487 -0.040 0.000 1.140 109 N HN 0.522 nan 8.380 nan 0.000 0.501 110 V N 3.519 123.427 119.914 -0.009 0.000 2.630 110 V HA 0.486 4.607 4.120 0.002 0.000 0.305 110 V C 0.329 176.444 176.094 0.035 0.000 1.046 110 V CA -0.647 61.666 62.300 0.021 0.000 0.934 110 V CB 1.161 32.993 31.823 0.015 0.000 1.003 110 V HN 0.715 nan 8.190 nan 0.000 0.451 111 I N 2.424 123.044 120.570 0.083 0.000 3.966 111 I HA 0.291 4.463 4.170 0.002 0.000 0.324 111 I C 1.370 177.534 176.117 0.079 0.000 1.517 111 I CA 0.286 61.634 61.300 0.080 0.000 1.117 111 I CB 0.591 38.650 38.000 0.099 0.000 1.190 111 I HN 0.520 nan 8.210 nan 0.000 0.466 112 S N 0.240 115.918 115.700 -0.036 0.000 2.537 112 S HA 0.279 4.750 4.470 0.002 0.000 0.240 112 S C 0.940 175.396 174.600 -0.241 0.000 0.981 112 S CA 0.453 58.382 58.200 -0.451 0.000 0.948 112 S CB -0.381 62.374 63.200 -0.742 0.000 0.759 112 S HN 0.683 nan 8.310 nan 0.000 0.531 113 G N -0.222 108.523 108.800 -0.093 0.000 2.911 113 G HA2 0.685 4.646 3.960 0.002 0.000 0.299 113 G HA3 0.685 4.646 3.960 0.002 0.000 0.299 113 G C -1.886 172.999 174.900 -0.025 0.000 1.283 113 G CA -0.990 44.073 45.100 -0.062 0.000 0.805 113 G HN 0.273 nan 8.290 nan 0.000 0.548 114 L N 0.868 122.078 121.223 -0.021 0.000 2.482 114 L HA 0.394 4.736 4.340 0.002 0.000 0.263 114 L C -2.077 174.777 176.870 -0.026 0.000 0.957 114 L CA -1.335 53.494 54.840 -0.018 0.000 0.836 114 L CB 2.208 44.258 42.059 -0.014 0.000 1.324 114 L HN 0.449 nan 8.230 nan 0.000 0.406 115 P HA 0.383 nan 4.420 nan 0.000 0.274 115 P C -0.361 176.921 177.300 -0.029 0.000 1.260 115 P CA -0.516 62.565 63.100 -0.032 0.000 0.793 115 P CB 0.421 32.096 31.700 -0.041 0.000 1.048 116 A N 0.786 123.593 122.820 -0.022 0.000 2.409 116 A HA 0.217 4.539 4.320 0.002 0.000 0.246 116 A C 0.272 177.839 177.584 -0.028 0.000 1.099 116 A CA 0.044 52.071 52.037 -0.016 0.000 0.789 116 A CB -0.304 18.689 19.000 -0.012 0.000 1.053 116 A HN 0.728 nan 8.150 nan 0.000 0.503 117 N N -0.678 118.010 118.700 -0.020 0.000 2.369 117 N HA 0.284 5.026 4.740 0.002 0.000 0.287 117 N C -1.718 173.782 175.510 -0.016 0.000 1.067 117 N CA -0.321 52.716 53.050 -0.022 0.000 0.888 117 N CB 1.627 40.112 38.487 -0.003 0.000 1.616 117 N HN 0.505 nan 8.380 nan 0.000 0.482 118 T N 1.436 115.979 114.554 -0.018 0.000 2.801 118 T HA 0.171 4.522 4.350 0.002 0.000 0.306 118 T C -0.012 174.685 174.700 -0.005 0.000 1.020 118 T CA -0.235 61.855 62.100 -0.017 0.000 0.948 118 T CB 0.842 69.699 68.868 -0.018 0.000 0.962 118 T HN 0.333 nan 8.240 nan 0.000 0.465 119 S N 3.508 119.204 115.700 -0.007 0.000 2.474 119 S HA 0.267 4.738 4.470 0.002 0.000 0.276 119 S C 0.282 174.895 174.600 0.022 0.000 1.227 119 S CA -0.851 57.357 58.200 0.014 0.000 1.050 119 S CB 0.114 63.318 63.200 0.005 0.000 0.939 119 S HN 0.490 nan 8.310 nan 0.000 0.490 120 R N 4.305 124.838 120.500 0.056 0.000 2.196 120 R HA 0.318 4.659 4.340 0.002 0.000 0.340 120 R C -0.351 176.034 176.300 0.142 0.000 1.043 120 R CA -0.245 55.903 56.100 0.080 0.000 0.883 120 R CB 0.697 31.043 30.300 0.075 0.000 1.078 120 R HN 0.662 nan 8.270 nan 0.000 0.462 121 E N 2.872 123.174 120.200 0.170 0.000 2.256 121 E HA 0.431 4.782 4.350 0.002 0.000 0.267 121 E C -0.784 176.065 176.600 0.416 0.000 0.892 121 E CA -1.050 55.533 56.400 0.305 0.000 0.775 121 E CB 2.955 32.791 29.700 0.226 0.000 1.207 121 E HN 0.296 nan 8.360 nan 0.000 0.420 122 R N 2.349 123.126 120.500 0.462 0.000 2.628 122 R HA 0.341 4.683 4.340 0.002 0.000 0.288 122 R C -0.973 175.478 176.300 0.251 0.000 0.980 122 R CA -0.697 55.604 56.100 0.335 0.000 0.891 122 R CB 1.307 31.726 30.300 0.199 0.000 1.188 122 R HN 0.554 nan 8.270 nan 0.000 0.450 123 L N 4.486 125.598 121.223 -0.185 0.000 2.477 123 L HA 0.019 4.361 4.340 0.002 0.000 0.272 123 L C -0.045 176.795 176.870 -0.049 0.000 1.157 123 L CA 0.416 55.071 54.840 -0.307 0.000 0.889 123 L CB 0.763 42.380 42.059 -0.737 0.000 1.158 123 L HN 0.837 nan 8.230 nan 0.000 0.473 124 D N 4.170 124.608 120.400 0.063 0.000 2.324 124 D HA 0.193 4.834 4.640 0.002 0.000 0.212 124 D C -0.052 176.280 176.300 0.052 0.000 0.984 124 D CA 0.683 54.726 54.000 0.072 0.000 0.885 124 D CB 0.466 41.331 40.800 0.108 0.000 0.996 124 D HN 0.450 nan 8.370 nan 0.000 0.505 125 L N -2.289 118.966 121.223 0.053 0.000 2.710 125 L HA 0.649 4.990 4.340 0.002 0.000 0.260 125 L C -1.831 175.073 176.870 0.056 0.000 0.993 125 L CA -1.238 53.631 54.840 0.048 0.000 0.877 125 L CB 2.232 44.330 42.059 0.064 0.000 1.461 125 L HN -0.240 nan 8.230 nan 0.000 0.413 126 L N 1.668 122.931 121.223 0.066 0.000 2.614 126 L HA 0.721 5.063 4.340 0.002 0.000 0.264 126 L C -2.083 174.863 176.870 0.127 0.000 0.940 126 L CA 0.226 55.138 54.840 0.120 0.000 0.903 126 L CB 1.907 44.014 42.059 0.079 0.000 1.306 126 L HN 0.781 nan 8.230 nan 0.000 0.410 127 D N 2.880 123.383 120.400 0.171 0.000 2.386 127 D HA 0.302 4.943 4.640 0.002 0.000 0.247 127 D C 0.010 176.352 176.300 0.069 0.000 1.336 127 D CA -0.144 53.909 54.000 0.088 0.000 0.976 127 D CB 1.334 42.144 40.800 0.017 0.000 1.257 127 D HN 0.573 nan 8.370 nan 0.000 0.570 128 D N 1.770 122.260 120.400 0.149 0.000 2.310 128 D HA -0.105 4.537 4.640 0.002 0.000 0.212 128 D C 0.765 176.969 176.300 -0.161 0.000 0.965 128 D CA 0.721 54.814 54.000 0.155 0.000 0.879 128 D CB 0.628 41.586 40.800 0.263 0.000 0.921 128 D HN 0.497 nan 8.370 nan 0.000 0.510 129 D N 0.300 120.620 120.400 -0.134 0.000 2.149 129 D HA 0.001 4.643 4.640 0.002 0.000 0.206 129 D C 1.737 177.897 176.300 -0.233 0.000 0.967 129 D CA 0.519 54.429 54.000 -0.151 0.000 0.848 129 D CB 0.029 40.788 40.800 -0.069 0.000 0.998 129 D HN 0.208 nan 8.370 nan 0.000 0.474 130 R N 0.474 120.835 120.500 -0.232 0.000 2.310 130 R HA 0.241 4.583 4.340 0.002 0.000 0.202 130 R C -0.024 176.010 176.300 -0.442 0.000 0.933 130 R CA -0.171 55.793 56.100 -0.227 0.000 1.054 130 R CB 0.325 30.579 30.300 -0.077 0.000 0.985 130 R HN 0.029 nan 8.270 nan 0.000 0.489 131 R N 0.265 120.254 120.500 -0.852 0.000 3.205 131 R HA -0.132 4.210 4.340 0.002 0.000 0.249 131 R C -1.189 174.577 176.300 -0.891 0.000 0.937 131 R CA 0.336 55.440 56.100 -1.661 0.000 0.641 131 R CB -1.987 27.625 30.300 -1.146 0.000 1.114 131 R HN -0.002 nan 8.270 nan 0.000 0.451 132 V N 0.062 119.713 119.914 -0.439 0.000 2.531 132 V HA 0.550 4.672 4.120 0.002 0.000 0.301 132 V C 0.273 176.472 176.094 0.176 0.000 1.034 132 V CA -0.488 61.725 62.300 -0.144 0.000 0.865 132 V CB 2.197 33.731 31.823 -0.481 0.000 0.995 132 V HN 0.348 nan 8.190 nan 0.000 0.424 133 T N 2.636 117.315 114.554 0.208 0.000 2.896 133 T HA 0.890 5.241 4.350 0.002 0.000 0.297 133 T C -0.441 174.353 174.700 0.157 0.000 1.108 133 T CA 0.026 62.245 62.100 0.199 0.000 1.004 133 T CB 1.969 70.955 68.868 0.196 0.000 1.159 133 T HN 1.202 nan 8.240 nan 0.000 0.499 134 G N 1.968 110.890 108.800 0.204 0.000 2.702 134 G HA2 0.631 4.592 3.960 0.002 0.000 0.296 134 G HA3 0.631 4.592 3.960 0.002 0.000 0.296 134 G C -1.695 173.419 174.900 0.356 0.000 1.463 134 G CA -0.685 44.557 45.100 0.238 0.000 0.890 134 G HN 0.858 nan 8.290 nan 0.000 0.534 135 F N 0.105 120.172 119.950 0.194 0.000 2.662 135 F HA 0.886 5.414 4.527 0.002 0.000 0.312 135 F C -0.307 175.630 175.800 0.229 0.000 1.113 135 F CA -1.149 56.991 58.000 0.233 0.000 0.951 135 F CB 1.785 41.020 39.000 0.392 0.000 1.344 135 F HN 0.684 nan 8.300 nan 0.000 0.462 136 S N 1.028 116.933 115.700 0.341 0.000 2.599 136 S HA 0.736 5.207 4.470 0.002 0.000 0.294 136 S C -1.081 173.757 174.600 0.396 0.000 1.094 136 S CA -0.856 57.467 58.200 0.205 0.000 0.931 136 S CB 2.010 65.289 63.200 0.131 0.000 1.093 136 S HN 0.722 nan 8.310 nan 0.000 0.488 137 I N 2.377 123.137 120.570 0.317 0.000 2.291 137 I HA 0.202 4.373 4.170 0.002 0.000 0.290 137 I C 1.357 177.589 176.117 0.192 0.000 1.050 137 I CA -0.413 61.055 61.300 0.281 0.000 1.245 137 I CB 1.343 39.481 38.000 0.230 0.000 1.405 137 I HN 1.013 nan 8.210 nan 0.000 0.478 138 T N 1.290 115.947 114.554 0.171 0.000 3.081 138 T HA 0.356 4.707 4.350 0.002 0.000 0.255 138 T C 0.737 175.497 174.700 0.100 0.000 1.113 138 T CA 0.192 62.368 62.100 0.126 0.000 1.082 138 T CB 0.313 69.252 68.868 0.119 0.000 0.939 138 T HN 0.740 nan 8.240 nan 0.000 0.506 139 G N -1.552 107.307 108.800 0.098 0.000 2.322 139 G HA2 0.474 4.435 3.960 0.002 0.000 0.295 139 G HA3 0.474 4.435 3.960 0.002 0.000 0.295 139 G C 0.313 175.252 174.900 0.064 0.000 1.369 139 G CA -0.155 44.990 45.100 0.074 0.000 0.821 139 G HN 1.023 nan 8.290 nan 0.000 0.536 140 G N -0.983 107.846 108.800 0.048 0.000 2.176 140 G HA2 0.086 4.048 3.960 0.002 0.000 0.253 140 G HA3 0.086 4.048 3.960 0.002 0.000 0.253 140 G C 0.216 175.141 174.900 0.042 0.000 0.979 140 G CA 1.419 46.537 45.100 0.031 0.000 0.641 140 G HN 1.630 nan 8.290 nan 0.000 0.530 141 E N 0.014 120.258 120.200 0.073 0.000 2.761 141 E HA 0.462 4.814 4.350 0.002 0.000 0.266 141 E C 0.831 177.511 176.600 0.133 0.000 1.097 141 E CA -0.197 56.263 56.400 0.101 0.000 0.773 141 E CB -0.477 29.252 29.700 0.049 0.000 1.453 141 E HN 0.624 nan 8.360 nan 0.000 0.388 142 H N 1.884 120.932 119.070 -0.038 0.000 2.521 142 H HA 0.101 4.659 4.556 0.002 0.000 0.286 142 H C 1.082 176.371 175.328 -0.065 0.000 1.034 142 H CA 0.679 56.702 56.048 -0.043 0.000 1.278 142 H CB 0.391 30.123 29.762 -0.050 0.000 1.386 142 H HN 0.183 nan 8.280 nan 0.000 0.567 143 R N 0.525 120.815 120.500 -0.350 0.000 2.153 143 R HA 0.220 4.562 4.340 0.002 0.000 0.218 143 R C 0.248 176.461 176.300 -0.145 0.000 1.072 143 R CA 0.665 56.520 56.100 -0.408 0.000 0.990 143 R CB 0.442 30.433 30.300 -0.515 0.000 0.889 143 R HN 0.321 nan 8.270 nan 0.000 0.452 144 L N 1.201 122.392 121.223 -0.054 0.000 2.594 144 L HA 0.364 4.705 4.340 0.002 0.000 0.245 144 L C -0.631 176.281 176.870 0.072 0.000 1.460 144 L CA -0.441 54.404 54.840 0.008 0.000 0.865 144 L CB 1.032 43.002 42.059 -0.148 0.000 1.131 144 L HN -0.060 nan 8.230 nan 0.000 0.506 145 R N 1.048 121.590 120.500 0.070 0.000 2.389 145 R HA 0.171 4.513 4.340 0.002 0.000 0.295 145 R C 0.240 176.606 176.300 0.110 0.000 1.075 145 R CA -0.125 56.025 56.100 0.083 0.000 1.005 145 R CB 0.211 30.546 30.300 0.058 0.000 0.987 145 R HN 0.438 nan 8.270 nan 0.000 0.452 146 N N 0.983 119.753 118.700 0.117 0.000 2.740 146 N HA -0.292 4.449 4.740 0.002 0.000 0.248 146 N C -1.200 174.390 175.510 0.134 0.000 1.062 146 N CA 0.365 53.481 53.050 0.111 0.000 0.704 146 N CB -1.065 37.468 38.487 0.076 0.000 0.968 146 N HN 0.506 nan 8.380 nan 0.000 0.547 147 Y N 1.603 121.912 120.300 0.014 0.000 2.359 147 Y HA 0.313 4.864 4.550 0.002 0.000 0.330 147 Y C 0.368 176.234 175.900 -0.058 0.000 1.143 147 Y CA 0.133 58.221 58.100 -0.021 0.000 1.318 147 Y CB 0.713 39.145 38.460 -0.048 0.000 1.234 147 Y HN 0.036 nan 8.280 nan 0.000 0.522 148 K N 4.420 124.605 120.400 -0.359 0.000 2.507 148 K HA 0.499 4.820 4.320 0.002 0.000 0.251 148 K C -1.575 174.739 176.600 -0.475 0.000 0.943 148 K CA -0.585 55.522 56.287 -0.300 0.000 0.794 148 K CB 1.541 33.990 32.500 -0.085 0.000 1.188 148 K HN 0.648 nan 8.250 nan 0.000 0.428 149 S N 2.612 118.032 115.700 -0.467 0.000 2.568 149 S HA 0.740 5.211 4.470 0.002 0.000 0.293 149 S C -1.497 173.090 174.600 -0.023 0.000 1.089 149 S CA -0.555 57.466 58.200 -0.298 0.000 0.945 149 S CB 1.592 64.557 63.200 -0.391 0.000 1.077 149 S HN 0.309 nan 8.310 nan 0.000 0.485 150 V N 2.629 122.629 119.914 0.143 0.000 2.841 150 V HA 0.647 4.768 4.120 0.002 0.000 0.310 150 V C -0.728 175.549 176.094 0.305 0.000 1.090 150 V CA -0.609 61.797 62.300 0.177 0.000 0.930 150 V CB 2.316 34.184 31.823 0.075 0.000 1.014 150 V HN 0.965 nan 8.190 nan 0.000 0.425 151 T N 2.425 117.128 114.554 0.248 0.000 2.881 151 T HA 0.694 5.046 4.350 0.002 0.000 0.290 151 T C -0.417 174.402 174.700 0.198 0.000 1.000 151 T CA -0.594 61.665 62.100 0.265 0.000 0.978 151 T CB 1.760 70.772 68.868 0.241 0.000 0.997 151 T HN 0.932 nan 8.240 nan 0.000 0.443 152 T N -0.363 114.308 114.554 0.195 0.000 2.886 152 T HA 0.738 5.089 4.350 0.002 0.000 0.292 152 T C -0.575 174.043 174.700 -0.136 0.000 1.012 152 T CA -0.741 61.367 62.100 0.014 0.000 0.982 152 T CB 1.255 70.175 68.868 0.087 0.000 1.018 152 T HN 0.317 nan 8.240 nan 0.000 0.451 153 V N 3.937 123.695 119.914 -0.261 0.000 2.472 153 V HA 0.500 4.621 4.120 0.002 0.000 0.290 153 V C -0.357 175.466 176.094 -0.453 0.000 1.037 153 V CA -0.692 61.495 62.300 -0.188 0.000 0.908 153 V CB 1.185 33.031 31.823 0.038 0.000 0.985 153 V HN 0.912 nan 8.190 nan 0.000 0.454 154 H N 3.431 122.552 119.070 0.084 0.000 2.637 154 H HA 0.454 5.012 4.556 0.002 0.000 0.363 154 H C -0.418 175.018 175.328 0.180 0.000 1.131 154 H CA -0.773 55.352 56.048 0.128 0.000 1.183 154 H CB 2.182 32.054 29.762 0.183 0.000 1.637 154 H HN 0.509 nan 8.280 nan 0.000 0.531 155 R N 2.184 122.846 120.500 0.270 0.000 2.298 155 R HA 0.234 4.576 4.340 0.002 0.000 0.310 155 R C -1.341 175.122 176.300 0.270 0.000 1.068 155 R CA -0.249 55.977 56.100 0.210 0.000 0.957 155 R CB 0.221 30.569 30.300 0.079 0.000 1.003 155 R HN 0.314 nan 8.270 nan 0.000 0.454 156 F N 3.544 123.531 119.950 0.063 0.000 2.716 156 F HA 0.170 4.699 4.527 0.002 0.000 0.354 156 F C -0.517 175.306 175.800 0.038 0.000 1.168 156 F CA -0.713 57.303 58.000 0.026 0.000 1.045 156 F CB 1.642 40.666 39.000 0.039 0.000 1.311 156 F HN 0.515 nan 8.300 nan 0.000 0.477 157 E N 3.902 124.080 120.200 -0.038 0.000 2.400 157 E HA 0.392 4.744 4.350 0.002 0.000 0.232 157 E C -0.705 175.841 176.600 -0.090 0.000 0.988 157 E CA -0.854 55.507 56.400 -0.066 0.000 0.823 157 E CB 0.932 30.581 29.700 -0.085 0.000 1.246 157 E HN 0.138 nan 8.360 nan 0.000 0.441 162 E N 1.592 121.750 120.200 -0.071 0.000 2.210 162 E HA -0.216 4.135 4.350 0.002 0.000 0.201 162 E C -1.089 175.421 176.600 -0.151 0.000 1.339 162 E CA 0.887 57.231 56.400 -0.094 0.000 0.699 162 E CB -0.979 28.672 29.700 -0.081 0.000 1.126 162 E HN 0.377 nan 8.360 nan 0.000 0.355 163 E N 1.592 121.703 120.200 -0.148 0.000 1.791 163 E HA 0.067 4.419 4.350 0.002 0.000 0.263 163 E C 0.115 176.561 176.600 -0.256 0.000 1.213 163 E CA 0.017 56.297 56.400 -0.201 0.000 0.991 163 E CB 0.323 29.940 29.700 -0.138 0.000 1.068 163 E HN 0.176 nan 8.360 nan 0.000 0.417 164 R N 1.900 122.149 120.500 -0.420 0.000 2.594 164 R HA 0.154 4.495 4.340 0.002 0.000 0.272 164 R C 0.273 176.280 176.300 -0.488 0.000 1.074 164 R CA -0.457 55.350 56.100 -0.488 0.000 1.105 164 R CB 0.650 30.480 30.300 -0.782 0.000 1.008 164 R HN 0.389 nan 8.270 nan 0.000 0.472 165 I N 2.513 122.969 120.570 -0.190 0.000 2.347 165 I HA 0.068 4.239 4.170 0.002 0.000 0.294 165 I C 0.233 176.543 176.117 0.320 0.000 1.090 165 I CA -0.024 61.286 61.300 0.017 0.000 1.314 165 I CB -0.610 37.427 38.000 0.062 0.000 1.423 165 I HN 0.472 nan 8.210 nan 0.000 0.503 166 W N 5.158 126.528 121.300 0.117 0.000 2.367 166 W HA 0.420 5.081 4.660 0.001 0.000 0.369 166 W C 0.140 176.733 176.519 0.123 0.000 1.276 166 W CA -0.643 56.784 57.345 0.137 0.000 1.415 166 W CB 1.761 31.330 29.460 0.183 0.000 1.306 166 W HN 0.272 nan 8.180 nan 0.000 0.669 167 T N 1.030 115.757 114.554 0.287 0.000 2.893 167 T HA 0.460 4.811 4.350 0.002 0.000 0.291 167 T C -1.102 173.617 174.700 0.031 0.000 1.028 167 T CA -0.619 61.576 62.100 0.159 0.000 0.995 167 T CB 1.893 70.818 68.868 0.094 0.000 1.051 167 T HN 0.055 nan 8.240 nan 0.000 0.470 168 V N 2.842 122.780 119.914 0.040 0.000 2.487 168 V HA 0.508 4.629 4.120 0.002 0.000 0.298 168 V C -0.404 175.740 176.094 0.082 0.000 1.028 168 V CA -0.733 61.535 62.300 -0.053 0.000 0.860 168 V CB 1.865 33.527 31.823 -0.268 0.000 0.991 168 V HN 0.725 nan 8.190 nan 0.000 0.427 169 V N 6.405 126.340 119.914 0.034 0.000 2.427 169 V HA 0.516 4.637 4.120 0.002 0.000 0.286 169 V C -0.173 175.960 176.094 0.065 0.000 1.034 169 V CA -0.515 61.825 62.300 0.066 0.000 0.893 169 V CB 1.682 33.517 31.823 0.020 0.000 0.982 169 V HN 0.616 nan 8.190 nan 0.000 0.452 170 L N 4.189 125.472 121.223 0.101 0.000 2.329 170 L HA 0.685 5.026 4.340 0.002 0.000 0.279 170 L C -0.286 176.554 176.870 -0.049 0.000 1.014 170 L CA -0.364 54.452 54.840 -0.040 0.000 0.814 170 L CB 1.943 43.916 42.059 -0.144 0.000 1.257 170 L HN 0.688 nan 8.230 nan 0.000 0.424 171 E N 2.125 122.292 120.200 -0.055 0.000 2.241 171 E HA 0.498 4.849 4.350 0.002 0.000 0.263 171 E C -1.237 175.416 176.600 0.089 0.000 0.882 171 E CA -0.391 56.063 56.400 0.090 0.000 0.769 171 E CB 1.797 31.593 29.700 0.159 0.000 1.185 171 E HN 0.634 nan 8.360 nan 0.000 0.415 172 S N 2.774 118.603 115.700 0.216 0.000 2.634 172 S HA 0.785 5.257 4.470 0.002 0.000 0.296 172 S C -1.031 173.681 174.600 0.187 0.000 1.104 172 S CA -0.740 57.592 58.200 0.219 0.000 0.920 172 S CB 1.061 64.540 63.200 0.465 0.000 1.111 172 S HN 0.563 nan 8.310 nan 0.000 0.493 173 Y N -1.951 118.279 120.300 -0.117 0.000 2.638 173 Y HA 0.846 5.398 4.550 0.002 0.000 0.335 173 Y C -1.457 174.016 175.900 -0.713 0.000 1.155 173 Y CA -1.447 56.380 58.100 -0.456 0.000 1.046 173 Y CB 0.962 39.016 38.460 -0.676 0.000 1.303 173 Y HN 0.720 nan 8.280 nan 0.000 0.460 174 V N 2.709 122.277 119.914 -0.577 0.000 2.735 174 V HA 0.907 5.028 4.120 0.002 0.000 0.310 174 V C -1.639 174.374 176.094 -0.135 0.000 1.061 174 V CA -0.642 61.366 62.300 -0.486 0.000 0.913 174 V CB 1.743 33.224 31.823 -0.570 0.000 1.005 174 V HN 1.000 nan 8.190 nan 0.000 0.428 175 V N 4.221 124.148 119.914 0.022 0.000 3.178 175 V HA 0.541 4.663 4.120 0.002 0.000 0.302 175 V C -1.244 174.902 176.094 0.087 0.000 1.262 175 V CA -0.694 61.676 62.300 0.116 0.000 1.030 175 V CB 2.633 34.621 31.823 0.274 0.000 1.074 175 V HN 1.027 nan 8.190 nan 0.000 0.438 176 D N 2.043 122.493 120.400 0.082 0.000 2.414 176 D HA 0.310 4.951 4.640 0.002 0.000 0.242 176 D C -0.271 176.062 176.300 0.055 0.000 1.129 176 D CA 0.385 54.419 54.000 0.056 0.000 0.885 176 D CB 1.448 42.278 40.800 0.049 0.000 1.198 176 D HN 0.315 nan 8.370 nan 0.000 0.437 177 V N 4.473 124.410 119.914 0.039 0.000 2.385 177 V HA 0.225 4.347 4.120 0.002 0.000 0.269 177 V C -1.928 174.174 176.094 0.012 0.000 1.043 177 V CA -1.549 60.769 62.300 0.029 0.000 0.906 177 V CB 0.976 32.815 31.823 0.027 0.000 0.995 177 V HN 0.467 nan 8.190 nan 0.000 0.467 178 P HA 0.009 nan 4.420 nan 0.000 0.264 178 P C 0.049 177.344 177.300 -0.008 0.000 1.183 178 P CA 0.094 63.186 63.100 -0.014 0.000 0.763 178 P CB 0.439 32.112 31.700 -0.045 0.000 0.807 179 E N 1.990 122.189 120.200 -0.002 0.000 2.417 179 E HA 0.214 4.566 4.350 0.002 0.000 0.261 179 E C 0.992 177.588 176.600 -0.006 0.000 1.000 179 E CA 0.709 57.108 56.400 -0.001 0.000 0.919 179 E CB -0.388 29.314 29.700 0.003 0.000 0.955 179 E HN 0.769 nan 8.360 nan 0.000 0.455 180 G N 3.537 112.334 108.800 -0.006 0.000 2.141 180 G HA2 -0.211 3.750 3.960 0.002 0.000 0.231 180 G HA3 -0.211 3.750 3.960 0.002 0.000 0.231 180 G C -0.448 174.443 174.900 -0.015 0.000 0.984 180 G CA -0.036 45.058 45.100 -0.009 0.000 0.660 180 G HN 0.566 nan 8.290 nan 0.000 0.525 181 N N 0.078 118.769 118.700 -0.014 0.000 2.292 181 N HA 0.699 5.440 4.740 0.002 0.000 0.303 181 N C 0.096 175.603 175.510 -0.005 0.000 1.140 181 N CA 0.123 53.162 53.050 -0.017 0.000 0.788 181 N CB 1.729 40.197 38.487 -0.030 0.000 1.361 181 N HN 0.483 nan 8.380 nan 0.000 0.489 182 S N -0.955 114.744 115.700 -0.001 0.000 2.601 182 S HA 0.179 4.650 4.470 0.002 0.000 0.271 182 S C 1.022 175.632 174.600 0.017 0.000 1.305 182 S CA -0.592 57.613 58.200 0.008 0.000 1.022 182 S CB 1.581 64.786 63.200 0.009 0.000 0.940 182 S HN 0.656 nan 8.310 nan 0.000 0.525 183 E N 1.095 121.309 120.200 0.022 0.000 2.086 183 E HA -0.277 4.074 4.350 0.002 0.000 0.200 183 E C 1.373 178.000 176.600 0.046 0.000 1.012 183 E CA 1.936 58.356 56.400 0.034 0.000 0.812 183 E CB -0.206 29.510 29.700 0.027 0.000 0.743 183 E HN 0.817 nan 8.360 nan 0.000 0.453 184 E N 0.828 121.050 120.200 0.037 0.000 2.085 184 E HA -0.192 4.160 4.350 0.002 0.000 0.194 184 E C 1.789 178.421 176.600 0.053 0.000 0.994 184 E CA 1.576 58.002 56.400 0.043 0.000 0.801 184 E CB -0.219 29.499 29.700 0.030 0.000 0.743 184 E HN 0.315 nan 8.360 nan 0.000 0.453 185 D N -0.915 119.508 120.400 0.040 0.000 2.097 185 D HA -0.126 4.516 4.640 0.002 0.000 0.197 185 D C 2.036 178.376 176.300 0.067 0.000 0.984 185 D CA 1.748 55.772 54.000 0.039 0.000 0.826 185 D CB -0.637 40.167 40.800 0.007 0.000 0.973 185 D HN 0.233 nan 8.370 nan 0.000 0.460 186 T N -0.483 114.109 114.554 0.064 0.000 2.788 186 T HA -0.157 4.195 4.350 0.002 0.000 0.268 186 T C 2.019 176.815 174.700 0.160 0.000 1.044 186 T CA 1.281 63.440 62.100 0.099 0.000 1.139 186 T CB 0.110 69.018 68.868 0.067 0.000 0.867 186 T HN -0.052 nan 8.240 nan 0.000 0.454 187 R N -0.209 120.379 120.500 0.147 0.000 2.066 187 R HA 0.190 4.531 4.340 0.002 0.000 0.232 187 R C 2.610 178.998 176.300 0.148 0.000 1.131 187 R CA 1.174 57.385 56.100 0.184 0.000 0.955 187 R CB -0.552 29.834 30.300 0.144 0.000 0.851 187 R HN 0.403 nan 8.270 nan 0.000 0.432 188 L N -0.251 121.041 121.223 0.114 0.000 2.081 188 L HA -0.243 4.099 4.340 0.002 0.000 0.212 188 L C 2.144 179.071 176.870 0.094 0.000 1.080 188 L CA 1.546 56.441 54.840 0.093 0.000 0.754 188 L CB -0.368 41.741 42.059 0.083 0.000 0.893 188 L HN 0.274 nan 8.230 nan 0.000 0.433 189 F N 0.080 120.018 119.950 -0.019 0.000 2.074 189 F HA -0.192 4.337 4.527 0.003 0.000 0.293 189 F C 2.462 178.219 175.800 -0.071 0.000 1.116 189 F CA 1.415 59.379 58.000 -0.059 0.000 1.212 189 F CB -0.228 38.715 39.000 -0.094 0.000 0.998 189 F HN -0.007 nan 8.300 nan 0.000 0.471 190 A N 0.248 122.939 122.820 -0.215 0.000 1.908 190 A HA -0.230 4.091 4.320 0.002 0.000 0.218 190 A C 1.882 179.323 177.584 -0.238 0.000 1.181 190 A CA 2.194 53.996 52.037 -0.391 0.000 0.627 190 A CB -1.084 17.594 19.000 -0.537 0.000 0.818 190 A HN 0.512 nan 8.150 nan 0.000 0.445 191 D N -0.790 119.590 120.400 -0.033 0.000 2.117 191 D HA -0.070 4.571 4.640 0.002 0.000 0.198 191 D C 2.032 178.321 176.300 -0.018 0.000 0.982 191 D CA 1.748 55.781 54.000 0.055 0.000 0.828 191 D CB -0.766 40.095 40.800 0.103 0.000 0.967 191 D HN 0.390 nan 8.370 nan 0.000 0.464 192 T N 0.789 115.301 114.554 -0.071 0.000 2.746 192 T HA -0.131 4.220 4.350 0.002 0.000 0.267 192 T C 2.216 176.869 174.700 -0.079 0.000 1.039 192 T CA 1.696 63.760 62.100 -0.060 0.000 1.142 192 T CB -0.289 68.545 68.868 -0.057 0.000 0.866 192 T HN 0.178 nan 8.240 nan 0.000 0.444 193 V N 0.022 119.809 119.914 -0.211 0.000 2.488 193 V HA 0.021 4.143 4.120 0.002 0.000 0.246 193 V C 2.208 178.292 176.094 -0.018 0.000 1.046 193 V CA 1.121 63.344 62.300 -0.128 0.000 1.053 193 V CB -0.928 30.710 31.823 -0.308 0.000 0.679 193 V HN 0.477 nan 8.190 nan 0.000 0.458 194 I N 0.259 120.809 120.570 -0.034 0.000 2.208 194 I HA -0.227 3.945 4.170 0.002 0.000 0.245 194 I C 2.978 179.143 176.117 0.078 0.000 1.097 194 I CA 2.273 63.609 61.300 0.059 0.000 1.363 194 I CB -0.395 37.668 38.000 0.105 0.000 1.051 194 I HN 0.283 nan 8.210 nan 0.000 0.413 195 R N 0.896 121.431 120.500 0.058 0.000 2.081 195 R HA -0.155 4.186 4.340 0.002 0.000 0.235 195 R C 2.329 178.675 176.300 0.076 0.000 1.131 195 R CA 1.437 57.572 56.100 0.058 0.000 0.960 195 R CB -0.168 30.157 30.300 0.041 0.000 0.856 195 R HN 0.293 nan 8.270 nan 0.000 0.436 196 L N 0.562 121.846 121.223 0.102 0.000 2.046 196 L HA -0.194 4.148 4.340 0.002 0.000 0.208 196 L C 1.959 178.965 176.870 0.227 0.000 1.077 196 L CA 1.124 56.067 54.840 0.171 0.000 0.747 196 L CB -0.513 41.654 42.059 0.180 0.000 0.896 196 L HN 0.232 nan 8.230 nan 0.000 0.432 197 N N 0.179 118.978 118.700 0.166 0.000 2.120 197 N HA -0.138 4.603 4.740 0.002 0.000 0.188 197 N C 1.928 177.497 175.510 0.098 0.000 1.024 197 N CA 1.207 54.293 53.050 0.060 0.000 0.852 197 N CB -0.390 38.130 38.487 0.056 0.000 1.003 197 N HN 0.258 nan 8.380 nan 0.000 0.424 198 L N 0.896 122.184 121.223 0.109 0.000 2.131 198 L HA -0.159 4.182 4.340 0.002 0.000 0.210 198 L C 2.267 179.159 176.870 0.036 0.000 1.092 198 L CA 1.060 55.946 54.840 0.077 0.000 0.759 198 L CB -0.336 41.757 42.059 0.057 0.000 0.903 198 L HN 0.242 nan 8.230 nan 0.000 0.435 199 Q N -0.190 119.638 119.800 0.047 0.000 2.079 199 Q HA -0.238 4.103 4.340 0.002 0.000 0.200 199 Q C 2.239 178.253 176.000 0.024 0.000 0.974 199 Q CA 1.418 57.240 55.803 0.031 0.000 0.840 199 Q CB -0.039 28.731 28.738 0.053 0.000 0.898 199 Q HN 0.350 nan 8.270 nan 0.000 0.430 200 K N 0.694 121.112 120.400 0.030 0.000 2.002 200 K HA -0.200 4.121 4.320 0.002 0.000 0.209 200 K C 2.104 178.693 176.600 -0.017 0.000 1.048 200 K CA 1.035 57.301 56.287 -0.036 0.000 0.930 200 K CB -0.200 32.144 32.500 -0.260 0.000 0.714 200 K HN 0.091 nan 8.250 nan 0.000 0.438 201 L N 1.147 122.385 121.223 0.025 0.000 2.051 201 L HA -0.235 4.106 4.340 0.002 0.000 0.214 201 L C 2.200 179.040 176.870 -0.051 0.000 1.076 201 L CA 2.265 57.104 54.840 -0.001 0.000 0.758 201 L CB -0.689 41.350 42.059 -0.034 0.000 0.890 201 L HN 0.269 nan 8.230 nan 0.000 0.433 202 A N -1.751 121.037 122.820 -0.053 0.000 1.902 202 A HA -0.199 4.122 4.320 0.002 0.000 0.217 202 A C 2.379 179.921 177.584 -0.070 0.000 1.181 202 A CA 2.099 54.084 52.037 -0.087 0.000 0.623 202 A CB -0.962 17.974 19.000 -0.106 0.000 0.818 202 A HN 0.548 nan 8.150 nan 0.000 0.443 203 S N -0.334 115.340 115.700 -0.043 0.000 2.338 203 S HA -0.114 4.357 4.470 0.002 0.000 0.218 203 S C 1.813 176.396 174.600 -0.028 0.000 1.032 203 S CA 1.440 59.622 58.200 -0.030 0.000 0.999 203 S CB -0.467 62.723 63.200 -0.016 0.000 0.905 203 S HN 0.402 nan 8.310 nan 0.000 0.439 204 I N 1.819 122.373 120.570 -0.027 0.000 2.194 204 I HA -0.205 3.967 4.170 0.002 0.000 0.246 204 I C 2.499 178.600 176.117 -0.027 0.000 1.093 204 I CA 1.545 62.831 61.300 -0.024 0.000 1.355 204 I CB -0.937 37.052 38.000 -0.019 0.000 1.046 204 I HN 0.252 nan 8.210 nan 0.000 0.413 205 T N -0.596 113.934 114.554 -0.039 0.000 2.857 205 T HA -0.123 4.228 4.350 0.002 0.000 0.266 205 T C 1.778 176.462 174.700 -0.026 0.000 1.048 205 T CA 1.179 63.256 62.100 -0.038 0.000 1.139 205 T CB -0.140 68.694 68.868 -0.057 0.000 0.874 205 T HN 0.401 nan 8.240 nan 0.000 0.455 206 E N 0.827 121.003 120.200 -0.039 0.000 2.204 206 E HA 0.023 4.374 4.350 0.002 0.000 0.194 206 E C 2.401 178.997 176.600 -0.006 0.000 0.989 206 E CA 0.707 57.090 56.400 -0.029 0.000 0.824 206 E CB -0.102 29.569 29.700 -0.049 0.000 0.756 206 E HN 0.439 nan 8.360 nan 0.000 0.477 207 A N 0.878 123.693 122.820 -0.008 0.000 1.930 207 A HA -0.162 4.159 4.320 0.002 0.000 0.217 207 A C 2.083 179.671 177.584 0.006 0.000 1.175 207 A CA 1.158 53.194 52.037 -0.001 0.000 0.627 207 A CB -0.368 18.629 19.000 -0.006 0.000 0.815 207 A HN 0.146 nan 8.150 nan 0.000 0.443 208 M N -0.583 119.020 119.600 0.005 0.000 2.374 208 M HA -0.076 4.405 4.480 0.002 0.000 0.264 208 M C 1.586 177.901 176.300 0.025 0.000 1.067 208 M CA 1.201 56.508 55.300 0.011 0.000 1.103 208 M CB -0.265 32.338 32.600 0.006 0.000 1.402 208 M HN 0.453 nan 8.290 nan 0.000 0.444 209 N N 1.213 119.933 118.700 0.033 0.000 2.322 209 N HA -0.020 4.721 4.740 0.002 0.000 0.194 209 N C 0.179 175.724 175.510 0.057 0.000 1.126 209 N CA 0.140 53.224 53.050 0.057 0.000 0.845 209 N CB 0.385 38.921 38.487 0.081 0.000 0.976 209 N HN 0.149 nan 8.380 nan 0.000 0.475 210 R N 0.472 120.996 120.500 0.039 0.000 2.684 210 R HA 0.302 4.644 4.340 0.002 0.000 0.252 210 R C -1.489 174.826 176.300 0.024 0.000 1.628 210 R CA -0.436 55.686 56.100 0.036 0.000 1.622 210 R CB -0.906 29.416 30.300 0.038 0.000 1.418 210 R HN -0.015 nan 8.270 nan 0.000 0.697 211 N N 0.000 118.714 118.700 0.023 0.000 1.763 211 N HA 0.000 4.741 4.740 0.002 0.000 0.220 211 N CA 0.000 53.060 53.050 0.016 0.000 0.885 211 N CB 0.000 38.495 38.487 0.013 0.000 1.341 211 N HN 0.000 nan 8.380 nan 0.000 0.667