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 1afe_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.109 176.117 -0.014 0.000 1.063 16 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 16 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 17 V N 6.011 125.928 119.914 0.004 0.000 2.407 17 V HA 0.441 4.512 4.120 -0.081 0.000 0.278 17 V C 0.751 176.862 176.094 0.028 0.000 1.037 17 V CA -0.182 62.122 62.300 0.007 0.000 0.900 17 V CB 1.184 33.013 31.823 0.009 0.000 0.983 17 V HN 0.866 nan 8.190 nan 0.000 0.459 18 E N 1.867 122.080 120.200 0.022 0.000 2.694 18 E HA -0.165 4.136 4.350 -0.081 0.000 0.272 18 E C 0.534 177.154 176.600 0.033 0.000 1.040 18 E CA 0.973 57.390 56.400 0.028 0.000 0.809 18 E CB -1.251 28.471 29.700 0.037 0.000 1.389 18 E HN 0.972 nan 8.360 nan 0.000 0.413 19 G N -0.030 108.782 108.800 0.021 0.000 2.736 19 G HA2 0.726 4.637 3.960 -0.081 0.000 0.229 19 G HA3 0.726 4.637 3.960 -0.081 0.000 0.229 19 G C -0.034 174.869 174.900 0.005 0.000 1.380 19 G CA 0.407 45.516 45.100 0.016 0.000 1.040 19 G HN 0.442 nan 8.290 nan 0.000 0.568 20 S N -1.359 114.337 115.700 -0.006 0.000 2.596 20 S HA 0.454 4.875 4.470 -0.081 0.000 0.270 20 S C -1.755 172.834 174.600 -0.018 0.000 1.155 20 S CA -0.848 57.349 58.200 -0.005 0.000 0.827 20 S CB 1.880 65.082 63.200 0.003 0.000 1.130 20 S HN 0.354 nan 8.310 nan 0.000 0.467 21 D N 1.718 122.115 120.400 -0.005 0.000 2.455 21 D HA 0.491 5.082 4.640 -0.081 0.000 0.241 21 D C 0.624 176.929 176.300 0.008 0.000 1.138 21 D CA 0.546 54.546 54.000 0.001 0.000 0.877 21 D CB 0.878 41.701 40.800 0.038 0.000 1.187 21 D HN 0.868 nan 8.370 nan 0.000 0.451 22 A N 2.990 125.812 122.820 0.004 0.000 2.366 22 A HA 0.233 4.505 4.320 -0.081 0.000 0.249 22 A C 0.439 178.069 177.584 0.078 0.000 1.084 22 A CA -0.443 51.596 52.037 0.004 0.000 0.794 22 A CB 0.313 19.284 19.000 -0.048 0.000 1.034 22 A HN 0.547 nan 8.150 nan 0.000 0.491 23 E N 0.776 120.969 120.200 -0.012 0.000 2.349 23 E HA 0.286 4.587 4.350 -0.081 0.000 0.262 23 E C -0.401 176.129 176.600 -0.116 0.000 1.088 23 E CA -0.761 55.608 56.400 -0.052 0.000 0.899 23 E CB 0.607 30.268 29.700 -0.064 0.000 1.044 23 E HN 0.440 nan 8.360 nan 0.000 0.420 24 I N 1.914 122.356 120.570 -0.213 0.000 2.683 24 I HA -0.026 4.095 4.170 -0.081 0.000 0.286 24 I C 1.512 177.565 176.117 -0.106 0.000 1.175 24 I CA 1.070 62.223 61.300 -0.246 0.000 1.429 24 I CB -0.500 37.370 38.000 -0.218 0.000 1.371 24 I HN 0.966 nan 8.210 nan 0.000 0.569 25 G N 5.424 114.190 108.800 -0.056 0.000 2.155 25 G HA2 -0.347 3.564 3.960 -0.081 0.000 0.257 25 G HA3 -0.347 3.564 3.960 -0.081 0.000 0.257 25 G C 1.003 175.742 174.900 -0.268 0.000 0.983 25 G CA 0.622 45.651 45.100 -0.117 0.000 0.676 25 G HN 0.620 nan 8.290 nan 0.000 0.528 26 M N 0.003 119.443 119.600 -0.267 0.000 2.229 26 M HA 0.101 4.532 4.480 -0.081 0.000 0.264 26 M C 0.779 176.697 176.300 -0.637 0.000 1.063 26 M CA 1.881 56.968 55.300 -0.354 0.000 1.114 26 M CB 0.180 32.633 32.600 -0.245 0.000 1.387 26 M HN 0.179 nan 8.290 nan 0.000 0.420 27 S N 0.708 115.983 115.700 -0.707 0.000 2.112 27 S HA 0.288 4.709 4.470 -0.081 0.000 0.151 27 S C -2.060 171.869 174.600 -1.118 0.000 1.723 27 S CA -1.000 56.485 58.200 -1.192 0.000 1.263 27 S CB 0.904 63.668 63.200 -0.727 0.000 1.194 27 S HN 0.271 nan 8.310 nan 0.000 0.419 28 P HA 0.010 nan 4.420 nan 0.000 0.234 28 P C 0.514 177.621 177.300 -0.321 0.000 1.167 28 P CA 0.417 63.199 63.100 -0.530 0.000 0.763 28 P CB -0.289 31.203 31.700 -0.346 0.000 0.835 29 W N -0.966 120.310 121.300 -0.040 0.000 3.290 29 W HA 0.408 5.025 4.660 -0.072 0.000 0.287 29 W C 0.585 177.119 176.519 0.025 0.000 1.288 29 W CA -0.635 56.700 57.345 -0.017 0.000 1.725 29 W CB -1.411 28.029 29.460 -0.032 0.000 1.103 29 W HN -0.149 nan 8.180 nan 0.000 0.670 30 Q N 2.249 122.032 119.800 -0.029 0.000 2.311 30 Q HA 0.303 4.594 4.340 -0.081 0.000 0.272 30 Q C -0.724 175.397 176.000 0.202 0.000 1.012 30 Q CA 0.261 56.113 55.803 0.082 0.000 0.891 30 Q CB 0.897 29.566 28.738 -0.115 0.000 1.201 30 Q HN 0.114 nan 8.270 nan 0.000 0.391 31 V N 5.660 125.734 119.914 0.266 0.000 2.680 31 V HA 0.446 4.517 4.120 -0.081 0.000 0.309 31 V C -0.359 175.954 176.094 0.365 0.000 1.052 31 V CA -0.881 61.587 62.300 0.280 0.000 0.908 31 V CB 1.817 33.773 31.823 0.222 0.000 1.001 31 V HN 0.949 nan 8.190 nan 0.000 0.431 32 M N 5.016 124.780 119.600 0.274 0.000 2.205 32 M HA 0.557 4.988 4.480 -0.081 0.000 0.344 32 M C -1.608 174.787 176.300 0.159 0.000 1.085 32 M CA -0.559 54.858 55.300 0.195 0.000 1.001 32 M CB 1.187 33.677 32.600 -0.184 0.000 1.626 32 M HN 0.581 nan 8.290 nan 0.000 0.442 33 L N 5.686 127.021 121.223 0.187 0.000 2.278 33 L HA 0.403 4.694 4.340 -0.081 0.000 0.287 33 L C -1.434 175.559 176.870 0.205 0.000 1.072 33 L CA -0.232 54.708 54.840 0.167 0.000 0.819 33 L CB 0.663 42.796 42.059 0.123 0.000 1.176 33 L HN 0.672 nan 8.230 nan 0.000 0.435 34 F N 4.872 124.823 119.950 0.001 0.000 2.477 34 F HA 0.462 4.953 4.527 -0.060 0.000 0.335 34 F C 0.407 176.201 175.800 -0.011 0.000 1.130 34 F CA -0.622 57.367 58.000 -0.018 0.000 0.948 34 F CB 1.149 40.126 39.000 -0.039 0.000 1.154 34 F HN 0.405 nan 8.300 nan 0.000 0.439 35 R N 1.885 122.028 120.500 -0.596 0.000 2.811 35 R HA 0.356 4.648 4.340 -0.081 0.000 0.237 35 R C -0.306 175.673 176.300 -0.534 0.000 1.231 35 R CA -0.435 55.400 56.100 -0.441 0.000 1.070 35 R CB 0.588 30.688 30.300 -0.333 0.000 1.126 35 R HN 0.621 nan 8.270 nan 0.000 0.540 36 S N 1.605 117.226 115.700 -0.132 0.000 2.455 36 S HA 0.212 4.633 4.470 -0.081 0.000 0.278 36 S C -2.038 172.507 174.600 -0.091 0.000 1.216 36 S CA -1.402 56.739 58.200 -0.098 0.000 1.055 36 S CB 0.695 63.861 63.200 -0.058 0.000 0.939 36 S HN 0.332 nan 8.310 nan 0.000 0.494 37 P HA 0.093 nan 4.420 nan 0.000 0.270 37 P C -0.858 176.332 177.300 -0.184 0.000 1.223 37 P CA -0.317 62.725 63.100 -0.098 0.000 0.785 37 P CB 0.363 32.020 31.700 -0.072 0.000 0.923 38 Q N 1.377 121.072 119.800 -0.176 0.000 2.324 38 Q HA 0.169 4.461 4.340 -0.081 0.000 0.257 38 Q C 0.182 175.952 176.000 -0.384 0.000 1.080 38 Q CA 0.217 55.812 55.803 -0.346 0.000 0.907 38 Q CB 0.239 28.974 28.738 -0.005 0.000 1.274 38 Q HN 0.497 nan 8.270 nan 0.000 0.434 39 E N 1.598 121.370 120.200 -0.712 0.000 2.412 39 E HA 0.371 4.672 4.350 -0.081 0.000 0.279 39 E C -1.350 175.042 176.600 -0.348 0.000 0.984 39 E CA -1.103 55.092 56.400 -0.342 0.000 0.788 39 E CB 1.028 30.637 29.700 -0.151 0.000 1.277 39 E HN 0.280 nan 8.360 nan 0.000 0.455 40 L N 2.379 123.615 121.223 0.022 0.000 2.369 40 L HA 0.125 4.416 4.340 -0.081 0.000 0.279 40 L C -0.252 176.650 176.870 0.054 0.000 1.108 40 L CA -0.192 54.727 54.840 0.131 0.000 0.852 40 L CB 0.541 42.685 42.059 0.142 0.000 1.169 40 L HN 0.750 nan 8.230 nan 0.000 0.452 41 L N 4.844 126.096 121.223 0.049 0.000 2.130 41 L HA 0.238 4.530 4.340 -0.081 0.000 0.200 41 L C 0.519 177.435 176.870 0.076 0.000 1.075 41 L CA 0.945 55.807 54.840 0.037 0.000 0.768 41 L CB -0.091 41.976 42.059 0.014 0.000 0.933 41 L HN 0.807 nan 8.230 nan 0.000 0.451 42 c N -3.393 115.273 118.600 0.110 0.000 3.249 42 c HA 0.617 5.138 4.570 -0.081 0.000 0.350 42 c C 0.340 174.541 174.090 0.185 0.000 1.431 42 c CA -0.919 55.484 56.329 0.123 0.000 1.209 42 c CB 0.824 43.371 42.510 0.061 0.000 1.546 42 c HN 0.452 nan 8.230 nan 0.000 0.450 43 G N 0.073 108.986 108.800 0.189 0.000 2.522 43 G HA2 0.876 4.787 3.960 -0.081 0.000 0.304 43 G HA3 0.876 4.787 3.960 -0.081 0.000 0.304 43 G C -0.623 174.388 174.900 0.185 0.000 1.210 43 G CA 0.469 45.708 45.100 0.231 0.000 0.960 43 G HN 1.728 nan 8.290 nan 0.000 0.497 44 A N -0.928 122.016 122.820 0.206 0.000 2.483 44 A HA 0.828 5.099 4.320 -0.081 0.000 0.294 44 A C -0.465 177.250 177.584 0.218 0.000 1.077 44 A CA 0.173 52.325 52.037 0.192 0.000 0.633 44 A CB 0.970 20.077 19.000 0.179 0.000 1.318 44 A HN 2.168 nan 8.150 nan 0.000 0.455 45 S N -0.135 115.695 115.700 0.217 0.000 2.546 45 S HA 0.683 5.105 4.470 -0.081 0.000 0.274 45 S C -1.053 173.682 174.600 0.225 0.000 1.121 45 S CA -0.626 57.718 58.200 0.241 0.000 0.887 45 S CB 1.541 64.874 63.200 0.222 0.000 1.094 45 S HN 1.396 nan 8.310 nan 0.000 0.474 46 L N 4.456 125.826 121.223 0.245 0.000 2.261 46 L HA 0.467 4.758 4.340 -0.081 0.000 0.289 46 L C 0.546 177.514 176.870 0.163 0.000 1.059 46 L CA -0.594 54.372 54.840 0.211 0.000 0.816 46 L CB 0.665 42.843 42.059 0.199 0.000 1.191 46 L HN 0.992 nan 8.230 nan 0.000 0.431 47 I N 1.265 121.937 120.570 0.170 0.000 4.070 47 I HA 0.230 4.351 4.170 -0.081 0.000 0.328 47 I C 0.524 176.719 176.117 0.130 0.000 1.298 47 I CA -0.024 61.344 61.300 0.113 0.000 1.173 47 I CB 0.482 38.542 38.000 0.099 0.000 1.051 47 I HN 0.565 nan 8.210 nan 0.000 0.409 48 S N 0.490 116.319 115.700 0.214 0.000 2.694 48 S HA 0.122 4.544 4.470 -0.081 0.000 0.273 48 S C 0.059 174.884 174.600 0.375 0.000 1.180 48 S CA -0.006 58.359 58.200 0.276 0.000 0.864 48 S CB 0.648 64.021 63.200 0.287 0.000 1.198 48 S HN 0.304 nan 8.310 nan 0.000 0.499 49 D N 0.053 120.694 120.400 0.401 0.000 2.310 49 D HA -0.016 4.575 4.640 -0.081 0.000 0.212 49 D C 1.115 177.500 176.300 0.141 0.000 0.965 49 D CA 0.573 54.739 54.000 0.277 0.000 0.879 49 D CB -0.095 40.670 40.800 -0.057 0.000 0.921 49 D HN 0.355 nan 8.370 nan 0.000 0.510 50 R N -1.351 119.221 120.500 0.120 0.000 2.531 50 R HA 0.174 4.465 4.340 -0.081 0.000 0.316 50 R C -0.862 175.259 176.300 -0.298 0.000 0.955 50 R CA -0.195 55.843 56.100 -0.104 0.000 1.120 50 R CB 0.384 30.565 30.300 -0.199 0.000 1.361 50 R HN 0.099 nan 8.270 nan 0.000 0.534 51 W N 0.148 121.504 121.300 0.094 0.000 2.683 51 W HA 0.478 5.089 4.660 -0.081 0.000 0.329 51 W C -0.450 176.130 176.519 0.102 0.000 1.037 51 W CA -0.698 56.698 57.345 0.085 0.000 1.232 51 W CB 1.771 31.263 29.460 0.053 0.000 1.390 51 W HN -0.411 nan 8.180 nan 0.000 0.465 52 V N 4.645 124.780 119.914 0.370 0.000 2.581 52 V HA 0.483 4.554 4.120 -0.081 0.000 0.303 52 V C -0.815 175.452 176.094 0.289 0.000 1.041 52 V CA -1.065 61.402 62.300 0.278 0.000 0.907 52 V CB 1.666 33.615 31.823 0.210 0.000 0.994 52 V HN 0.362 nan 8.190 nan 0.000 0.442 53 L N 4.108 125.475 121.223 0.240 0.000 2.322 53 L HA 0.870 5.161 4.340 -0.081 0.000 0.281 53 L C -0.132 176.857 176.870 0.198 0.000 1.014 53 L CA 0.839 55.814 54.840 0.226 0.000 0.815 53 L CB 1.910 44.088 42.059 0.198 0.000 1.247 53 L HN 0.841 nan 8.230 nan 0.000 0.421 54 T N 2.807 117.471 114.554 0.183 0.000 2.681 54 T HA 0.804 5.105 4.350 -0.081 0.000 0.296 54 T C -1.391 173.356 174.700 0.078 0.000 1.157 54 T CA -0.069 62.106 62.100 0.124 0.000 1.025 54 T CB 1.254 70.181 68.868 0.097 0.000 1.441 54 T HN 0.851 nan 8.240 nan 0.000 0.504 55 A N 0.811 123.622 122.820 -0.015 0.000 2.328 55 A HA 0.697 4.969 4.320 -0.081 0.000 0.284 55 A C 1.511 178.968 177.584 -0.212 0.000 1.160 55 A CA 0.272 52.247 52.037 -0.104 0.000 0.818 55 A CB 0.212 19.084 19.000 -0.214 0.000 1.087 55 A HN 1.190 nan 8.150 nan 0.000 0.504 56 A N 1.708 124.377 122.820 -0.252 0.000 1.948 56 A HA -0.218 4.053 4.320 -0.081 0.000 0.220 56 A C 1.826 179.194 177.584 -0.359 0.000 1.177 56 A CA 1.965 53.722 52.037 -0.467 0.000 0.636 56 A CB -1.066 17.291 19.000 -1.072 0.000 0.815 56 A HN 1.120 nan 8.150 nan 0.000 0.449 57 H N -1.913 117.053 119.070 -0.173 0.000 2.521 57 H HA -0.072 4.435 4.556 -0.081 0.000 0.286 57 H C 1.877 177.232 175.328 0.045 0.000 1.034 57 H CA 1.302 57.386 56.048 0.061 0.000 1.278 57 H CB -0.791 29.079 29.762 0.180 0.000 1.386 57 H HN 0.428 nan 8.280 nan 0.000 0.567 58 c N 1.090 119.465 118.600 -0.375 0.000 2.435 58 c HA 0.121 4.643 4.570 -0.081 0.000 0.279 58 c C 1.565 175.621 174.090 -0.056 0.000 1.321 58 c CA -0.003 56.210 56.329 -0.194 0.000 1.752 58 c CB -0.742 41.653 42.510 -0.192 0.000 1.959 58 c HN 0.335 nan 8.230 nan 0.000 0.500 59 L N -0.606 120.585 121.223 -0.052 0.000 2.365 59 L HA 0.388 4.680 4.340 -0.081 0.000 0.267 59 L C 0.465 177.330 176.870 -0.008 0.000 1.033 59 L CA -0.026 54.801 54.840 -0.021 0.000 0.802 59 L CB 0.630 42.679 42.059 -0.016 0.000 1.267 59 L HN -0.116 nan 8.230 nan 0.000 0.457 60 T N -0.901 113.634 114.554 -0.032 0.000 2.936 60 T HA 0.138 4.440 4.350 -0.081 0.000 0.282 60 T C 0.960 175.640 174.700 -0.034 0.000 1.003 60 T CA -0.610 61.468 62.100 -0.036 0.000 1.005 60 T CB 1.180 70.026 68.868 -0.037 0.000 1.097 60 T HN 0.618 nan 8.240 nan 0.000 0.532 61 E N 1.603 121.778 120.200 -0.042 0.000 2.114 61 E HA -0.211 4.090 4.350 -0.081 0.000 0.199 61 E C 1.179 177.763 176.600 -0.027 0.000 1.008 61 E CA 1.362 57.739 56.400 -0.038 0.000 0.810 61 E CB -0.288 29.379 29.700 -0.054 0.000 0.739 61 E HN 0.425 nan 8.360 nan 0.000 0.456 62 N N 1.016 119.698 118.700 -0.029 0.000 2.521 62 N HA -0.051 4.640 4.740 -0.081 0.000 0.188 62 N C 0.733 176.229 175.510 -0.023 0.000 1.146 62 N CA 0.521 53.556 53.050 -0.024 0.000 0.893 62 N CB 0.073 38.544 38.487 -0.026 0.000 0.975 62 N HN 0.190 nan 8.380 nan 0.000 0.451 63 D N -0.160 120.224 120.400 -0.026 0.000 2.346 63 D HA 0.135 4.726 4.640 -0.081 0.000 0.206 63 D C 0.454 176.733 176.300 -0.035 0.000 1.001 63 D CA 0.356 54.335 54.000 -0.034 0.000 0.871 63 D CB 0.868 41.645 40.800 -0.038 0.000 0.943 63 D HN 0.223 nan 8.370 nan 0.000 0.518 64 L N 0.065 121.279 121.223 -0.015 0.000 2.301 64 L HA 0.508 4.799 4.340 -0.081 0.000 0.264 64 L C -0.861 176.033 176.870 0.040 0.000 1.016 64 L CA -1.029 53.814 54.840 0.005 0.000 0.821 64 L CB 1.916 43.985 42.059 0.015 0.000 1.346 64 L HN -0.290 nan 8.230 nan 0.000 0.429 65 L N 0.978 122.255 121.223 0.090 0.000 2.370 65 L HA 0.605 4.896 4.340 -0.081 0.000 0.266 65 L C -0.628 176.327 176.870 0.143 0.000 1.002 65 L CA -0.492 54.423 54.840 0.125 0.000 0.818 65 L CB 2.328 44.508 42.059 0.201 0.000 1.325 65 L HN 0.216 nan 8.230 nan 0.000 0.418 66 V N 4.072 124.050 119.914 0.107 0.000 2.370 66 V HA 0.534 4.606 4.120 -0.081 0.000 0.283 66 V C -0.205 175.938 176.094 0.082 0.000 1.023 66 V CA -0.635 61.729 62.300 0.105 0.000 0.857 66 V CB 1.469 33.348 31.823 0.095 0.000 0.985 66 V HN 0.637 nan 8.190 nan 0.000 0.443 67 R N 6.383 126.920 120.500 0.062 0.000 2.343 67 R HA 0.696 4.987 4.340 -0.081 0.000 0.320 67 R C -1.040 175.291 176.300 0.051 0.000 0.956 67 R CA -0.475 55.630 56.100 0.008 0.000 0.836 67 R CB 1.717 31.946 30.300 -0.119 0.000 1.151 67 R HN 0.575 nan 8.270 nan 0.000 0.450 68 I N 0.428 121.038 120.570 0.067 0.000 2.530 68 I HA 0.462 4.583 4.170 -0.081 0.000 0.297 68 I C 0.927 177.098 176.117 0.091 0.000 1.011 68 I CA -0.822 60.543 61.300 0.107 0.000 1.107 68 I CB 2.059 40.134 38.000 0.126 0.000 1.285 68 I HN 0.892 nan 8.210 nan 0.000 0.436 69 G N 3.347 112.217 108.800 0.118 0.000 2.137 69 G HA2 -0.207 3.704 3.960 -0.081 0.000 0.237 69 G HA3 -0.207 3.704 3.960 -0.081 0.000 0.237 69 G C 0.065 175.010 174.900 0.075 0.000 1.002 69 G CA -0.331 44.837 45.100 0.114 0.000 0.702 69 G HN 0.632 nan 8.290 nan 0.000 0.515 70 K N -1.268 119.213 120.400 0.135 0.000 2.107 70 K HA 0.589 4.861 4.320 -0.081 0.000 0.251 70 K C 0.730 177.530 176.600 0.333 0.000 1.012 70 K CA -0.187 56.185 56.287 0.142 0.000 0.920 70 K CB 1.210 33.702 32.500 -0.014 0.000 1.033 70 K HN 0.328 nan 8.250 nan 0.000 0.478 71 H N -0.507 118.657 119.070 0.158 0.000 1.955 71 H HA 0.089 4.583 4.556 -0.102 0.000 0.196 71 H C 0.032 175.535 175.328 0.292 0.000 0.891 71 H CA 0.216 56.382 56.048 0.196 0.000 1.001 71 H CB 0.304 30.080 29.762 0.023 0.000 1.195 71 H HN 0.479 nan 8.280 nan 0.000 0.384 72 S N 1.038 116.762 115.700 0.040 0.000 2.533 72 S HA 0.065 4.486 4.470 -0.081 0.000 0.282 72 S C 1.493 176.001 174.600 -0.154 0.000 1.304 72 S CA -0.078 58.097 58.200 -0.041 0.000 1.063 72 S CB 0.693 63.869 63.200 -0.041 0.000 0.881 72 S HN 0.550 nan 8.310 nan 0.000 0.493 73 R N 2.489 122.889 120.500 -0.167 0.000 2.066 73 R HA -0.078 4.214 4.340 -0.081 0.000 0.232 73 R C 1.977 178.068 176.300 -0.349 0.000 1.131 73 R CA 2.200 58.025 56.100 -0.458 0.000 0.955 73 R CB -0.737 29.472 30.300 -0.152 0.000 0.851 73 R HN 0.834 nan 8.270 nan 0.000 0.432 74 T N -2.259 112.196 114.554 -0.166 0.000 3.015 74 T HA 0.242 4.544 4.350 -0.081 0.000 0.250 74 T C 0.633 175.274 174.700 -0.099 0.000 1.057 74 T CA -0.398 61.636 62.100 -0.111 0.000 1.066 74 T CB 0.109 68.957 68.868 -0.033 0.000 0.959 74 T HN -0.028 nan 8.240 nan 0.000 0.488 75 R N 1.065 121.508 120.500 -0.095 0.000 2.539 75 R HA 0.508 4.800 4.340 -0.081 0.000 0.275 75 R C -0.031 176.227 176.300 -0.071 0.000 1.077 75 R CA -0.875 55.189 56.100 -0.060 0.000 1.097 75 R CB -0.079 30.188 30.300 -0.055 0.000 1.018 75 R HN 0.424 nan 8.270 nan 0.000 0.483 76 Y N 1.312 121.537 120.300 -0.125 0.000 2.780 76 Y HA 0.483 5.006 4.550 -0.044 0.000 0.449 76 Y C -0.250 175.585 175.900 -0.109 0.000 1.395 76 Y CA -0.501 57.516 58.100 -0.139 0.000 1.864 76 Y CB 0.628 39.019 38.460 -0.115 0.000 1.728 76 Y HN 0.480 nan 8.280 nan 0.000 0.686 77 R N 0.832 120.943 120.500 -0.648 0.000 2.647 77 R HA 0.202 4.493 4.340 -0.081 0.000 0.260 77 R C -0.910 175.266 176.300 -0.207 0.000 1.154 77 R CA 0.203 56.090 56.100 -0.355 0.000 1.029 77 R CB 0.230 30.483 30.300 -0.078 0.000 1.262 77 R HN 0.963 nan 8.270 nan 0.000 0.437 78 N N 2.256 120.876 118.700 -0.134 0.000 2.936 78 N HA -0.258 4.433 4.740 -0.081 0.000 0.236 78 N C 0.422 175.871 175.510 -0.100 0.000 0.930 78 N CA 1.381 54.386 53.050 -0.075 0.000 0.966 78 N CB -0.659 37.800 38.487 -0.047 0.000 1.090 78 N HN 0.509 nan 8.380 nan 0.000 0.592 79 I N 0.432 120.887 120.570 -0.192 0.000 3.534 79 I HA 0.002 4.123 4.170 -0.081 0.000 0.251 79 I C 1.121 177.150 176.117 -0.147 0.000 1.136 79 I CA -0.058 61.099 61.300 -0.238 0.000 1.475 79 I CB 0.088 37.827 38.000 -0.434 0.000 1.526 79 I HN 0.156 nan 8.210 nan 0.000 0.454 80 E N 2.793 122.872 120.200 -0.202 0.000 2.373 80 E HA 0.265 4.566 4.350 -0.081 0.000 0.263 80 E C -0.822 175.746 176.600 -0.053 0.000 1.073 80 E CA -0.395 55.930 56.400 -0.126 0.000 0.894 80 E CB 1.060 30.643 29.700 -0.194 0.000 1.008 80 E HN -0.045 nan 8.360 nan 0.000 0.420 81 K N 2.378 122.786 120.400 0.013 0.000 2.324 81 K HA 0.485 4.757 4.320 -0.081 0.000 0.253 81 K C -1.010 175.623 176.600 0.055 0.000 0.932 81 K CA -0.444 55.874 56.287 0.050 0.000 0.799 81 K CB 1.712 34.254 32.500 0.070 0.000 1.154 81 K HN 0.505 nan 8.250 nan 0.000 0.425 82 I N 2.063 122.673 120.570 0.067 0.000 2.404 82 I HA 0.422 4.543 4.170 -0.081 0.000 0.293 82 I C -0.481 175.666 176.117 0.051 0.000 0.992 82 I CA -0.565 60.770 61.300 0.059 0.000 1.149 82 I CB 1.948 39.988 38.000 0.067 0.000 1.315 82 I HN 0.503 nan 8.210 nan 0.000 0.446 83 S N 6.050 121.780 115.700 0.050 0.000 2.632 83 S HA 0.686 5.107 4.470 -0.081 0.000 0.289 83 S C -0.588 174.031 174.600 0.032 0.000 1.115 83 S CA -0.941 57.281 58.200 0.036 0.000 0.889 83 S CB 2.420 65.639 63.200 0.033 0.000 1.116 83 S HN 0.464 nan 8.310 nan 0.000 0.486 84 M N 1.592 121.200 119.600 0.014 0.000 2.472 84 M HA 0.488 4.919 4.480 -0.081 0.000 0.331 84 M C -1.215 175.078 176.300 -0.011 0.000 1.170 84 M CA -0.578 54.725 55.300 0.005 0.000 1.009 84 M CB 1.129 33.728 32.600 -0.003 0.000 1.672 84 M HN 0.458 nan 8.290 nan 0.000 0.453 85 L N 1.614 122.830 121.223 -0.013 0.000 2.305 85 L HA 0.234 4.525 4.340 -0.081 0.000 0.281 85 L C 1.081 177.920 176.870 -0.051 0.000 1.085 85 L CA 0.025 54.846 54.840 -0.030 0.000 0.813 85 L CB 0.972 43.021 42.059 -0.016 0.000 1.157 85 L HN 0.834 nan 8.230 nan 0.000 0.436 86 E N 2.104 122.256 120.200 -0.079 0.000 2.099 86 E HA 0.060 4.362 4.350 -0.081 0.000 0.191 86 E C 0.178 176.720 176.600 -0.097 0.000 0.962 86 E CA 0.593 56.942 56.400 -0.085 0.000 0.826 86 E CB 0.712 30.348 29.700 -0.107 0.000 0.788 86 E HN 0.303 nan 8.360 nan 0.000 0.461 87 K N 0.577 120.914 120.400 -0.105 0.000 2.542 87 K HA 0.381 4.652 4.320 -0.081 0.000 0.259 87 K C -1.504 174.999 176.600 -0.162 0.000 0.932 87 K CA -0.564 55.608 56.287 -0.190 0.000 0.820 87 K CB 1.651 33.985 32.500 -0.276 0.000 1.345 87 K HN 0.052 nan 8.250 nan 0.000 0.432 88 I N 3.263 123.658 120.570 -0.292 0.000 2.460 88 I HA 0.370 4.491 4.170 -0.081 0.000 0.298 88 I C -0.949 174.951 176.117 -0.361 0.000 0.989 88 I CA -0.940 60.280 61.300 -0.134 0.000 1.173 88 I CB 1.060 39.022 38.000 -0.062 0.000 1.338 88 I HN 0.428 nan 8.210 nan 0.000 0.456 89 Y N 5.748 126.154 120.300 0.176 0.000 2.346 89 Y HA 0.516 5.017 4.550 -0.082 0.000 0.332 89 Y C -0.127 176.001 175.900 0.379 0.000 0.985 89 Y CA -0.740 57.508 58.100 0.248 0.000 1.112 89 Y CB 1.442 40.058 38.460 0.259 0.000 1.170 89 Y HN 0.227 nan 8.280 nan 0.000 0.447 90 I N 2.999 123.824 120.570 0.426 0.000 2.437 90 I HA 0.180 4.301 4.170 -0.081 0.000 0.298 90 I C 0.348 176.599 176.117 0.223 0.000 0.984 90 I CA -0.928 60.541 61.300 0.282 0.000 1.214 90 I CB 1.264 39.366 38.000 0.169 0.000 1.365 90 I HN 0.655 nan 8.210 nan 0.000 0.469 91 H N 7.962 126.845 119.070 -0.312 0.000 3.070 91 H HA 0.028 4.536 4.556 -0.082 0.000 0.313 91 H C -1.642 173.604 175.328 -0.136 0.000 0.997 91 H CA -0.849 54.790 56.048 -0.682 0.000 1.438 91 H CB 1.329 30.570 29.762 -0.869 0.000 1.455 91 H HN 0.319 nan 8.280 nan 0.000 0.575 92 P HA -0.130 nan 4.420 nan 0.000 0.218 92 P C 0.514 177.953 177.300 0.232 0.000 1.148 92 P CA 1.441 64.599 63.100 0.097 0.000 0.822 92 P CB 0.207 31.922 31.700 0.026 0.000 0.784 93 R N -1.776 119.015 120.500 0.486 0.000 2.466 93 R HA 0.118 4.410 4.340 -0.081 0.000 0.279 93 R C 0.300 176.662 176.300 0.102 0.000 0.976 93 R CA -0.661 55.571 56.100 0.219 0.000 1.081 93 R CB -0.588 29.787 30.300 0.126 0.000 1.215 93 R HN 0.159 nan 8.270 nan 0.000 0.546 94 Y N 2.376 122.702 120.300 0.043 0.000 2.805 94 Y HA -0.080 4.422 4.550 -0.080 0.000 0.331 94 Y C 0.026 175.927 175.900 0.001 0.000 1.241 94 Y CA -0.556 57.543 58.100 -0.002 0.000 1.546 94 Y CB 0.100 38.623 38.460 0.105 0.000 1.248 94 Y HN -0.078 nan 8.280 nan 0.000 0.559 95 N N 8.604 127.157 118.700 -0.244 0.000 2.949 95 N HA 0.040 4.731 4.740 -0.081 0.000 0.243 95 N C -0.330 174.839 175.510 -0.568 0.000 1.113 95 N CA -0.650 52.127 53.050 -0.454 0.000 0.980 95 N CB -0.276 38.042 38.487 -0.282 0.000 1.256 95 N HN 0.797 nan 8.380 nan 0.000 0.508 96 W N 3.374 124.187 121.300 -0.811 0.000 2.979 96 W HA 0.183 4.795 4.660 -0.080 0.000 0.425 96 W C 0.862 177.190 176.519 -0.319 0.000 0.884 96 W CA -0.578 56.407 57.345 -0.600 0.000 2.044 96 W CB -0.733 28.358 29.460 -0.616 0.000 0.872 96 W HN 0.503 nan 8.180 nan 0.000 0.759 97 E N 3.158 123.148 120.200 -0.349 0.000 2.239 97 E HA -0.365 3.936 4.350 -0.081 0.000 0.240 97 E C 1.003 177.427 176.600 -0.293 0.000 1.079 97 E CA 3.165 59.399 56.400 -0.277 0.000 0.991 97 E CB -0.231 29.318 29.700 -0.252 0.000 0.863 97 E HN 0.463 nan 8.360 nan 0.000 0.491 98 N N -1.072 117.447 118.700 -0.302 0.000 2.240 98 N HA 0.095 4.787 4.740 -0.081 0.000 0.240 98 N C 0.267 175.552 175.510 -0.375 0.000 1.277 98 N CA 0.203 53.012 53.050 -0.401 0.000 0.873 98 N CB 0.234 38.522 38.487 -0.331 0.000 1.222 98 N HN 0.372 nan 8.380 nan 0.000 0.507 99 L N -0.484 120.615 121.223 -0.207 0.000 4.291 99 L HA -0.231 4.060 4.340 -0.081 0.000 0.413 99 L C -0.591 176.359 176.870 0.134 0.000 1.162 99 L CA 0.632 55.489 54.840 0.028 0.000 0.961 99 L CB -1.649 40.422 42.059 0.020 0.000 2.095 99 L HN 0.252 nan 8.230 nan 0.000 0.838 100 D N 1.266 121.682 120.400 0.026 0.000 2.424 100 D HA 0.250 4.842 4.640 -0.081 0.000 0.244 100 D C 0.854 177.190 176.300 0.060 0.000 1.134 100 D CA 0.450 54.474 54.000 0.039 0.000 0.881 100 D CB 0.436 41.214 40.800 -0.038 0.000 1.191 100 D HN 0.190 nan 8.370 nan 0.000 0.445 101 R N 1.668 122.174 120.500 0.010 0.000 3.261 101 R HA -0.203 4.089 4.340 -0.081 0.000 0.257 101 R C -0.871 175.441 176.300 0.020 0.000 1.014 101 R CA 0.461 56.492 56.100 -0.115 0.000 0.681 101 R CB -1.676 28.333 30.300 -0.485 0.000 1.155 101 R HN 0.440 nan 8.270 nan 0.000 0.424 102 D N 1.473 121.944 120.400 0.118 0.000 2.508 102 D HA 0.362 4.953 4.640 -0.081 0.000 0.224 102 D C -0.228 176.071 176.300 -0.002 0.000 1.171 102 D CA 0.054 54.109 54.000 0.093 0.000 1.006 102 D CB 0.206 41.174 40.800 0.280 0.000 1.073 102 D HN 0.402 nan 8.370 nan 0.000 0.513 103 I N 1.197 121.704 120.570 -0.104 0.000 2.775 103 I HA 0.682 4.803 4.170 -0.081 0.000 0.295 103 I C -1.909 174.220 176.117 0.020 0.000 1.287 103 I CA -0.601 60.699 61.300 0.000 0.000 1.029 103 I CB 1.764 39.801 38.000 0.062 0.000 1.282 103 I HN 0.305 nan 8.210 nan 0.000 0.426 104 A N 7.105 130.049 122.820 0.206 0.000 2.589 104 A HA 0.757 5.028 4.320 -0.081 0.000 0.296 104 A C -2.114 175.718 177.584 0.413 0.000 1.062 104 A CA -0.492 51.750 52.037 0.343 0.000 0.686 104 A CB 1.595 20.694 19.000 0.165 0.000 1.282 104 A HN 0.618 nan 8.150 nan 0.000 0.404 105 L N 1.579 123.116 121.223 0.523 0.000 2.325 105 L HA 0.719 5.011 4.340 -0.081 0.000 0.278 105 L C -0.391 176.805 176.870 0.543 0.000 1.023 105 L CA -0.315 54.802 54.840 0.461 0.000 0.811 105 L CB 1.841 44.060 42.059 0.268 0.000 1.249 105 L HN 0.765 nan 8.230 nan 0.000 0.431 106 M N 3.512 123.411 119.600 0.498 0.000 2.204 106 M HA 0.369 4.801 4.480 -0.081 0.000 0.293 106 M C -0.780 175.615 176.300 0.158 0.000 0.994 106 M CA -0.505 54.986 55.300 0.319 0.000 0.925 106 M CB 2.154 34.864 32.600 0.184 0.000 1.577 106 M HN 0.330 nan 8.290 nan 0.000 0.439 107 K N 4.356 124.675 120.400 -0.136 0.000 2.248 107 K HA 0.574 4.846 4.320 -0.081 0.000 0.281 107 K C -1.103 175.285 176.600 -0.352 0.000 1.054 107 K CA -0.434 55.413 56.287 -0.732 0.000 0.903 107 K CB 0.808 32.679 32.500 -1.049 0.000 1.077 107 K HN 0.735 nan 8.250 nan 0.000 0.474 108 L N 4.634 125.661 121.223 -0.327 0.000 2.436 108 L HA 0.127 4.419 4.340 -0.081 0.000 0.265 108 L C 1.614 178.394 176.870 -0.150 0.000 1.168 108 L CA -0.319 54.426 54.840 -0.158 0.000 0.815 108 L CB 0.659 42.664 42.059 -0.089 0.000 1.109 108 L HN 0.813 nan 8.230 nan 0.000 0.462 109 K N 1.108 121.454 120.400 -0.089 0.000 2.032 109 K HA -0.089 4.182 4.320 -0.081 0.000 0.209 109 K C -0.019 176.541 176.600 -0.067 0.000 1.048 109 K CA 1.552 57.796 56.287 -0.072 0.000 0.927 109 K CB 0.174 32.647 32.500 -0.044 0.000 0.712 109 K HN 0.522 nan 8.250 nan 0.000 0.441 110 K N 0.270 120.638 120.400 -0.054 0.000 2.435 110 K HA 0.339 4.611 4.320 -0.081 0.000 0.251 110 K C -2.789 173.783 176.600 -0.047 0.000 0.954 110 K CA -2.298 53.961 56.287 -0.048 0.000 0.820 110 K CB 1.715 34.196 32.500 -0.031 0.000 1.292 110 K HN -0.197 nan 8.250 nan 0.000 0.436 111 P HA 0.001 nan 4.420 nan 0.000 0.268 111 P C -0.604 176.669 177.300 -0.045 0.000 1.205 111 P CA -0.447 62.622 63.100 -0.052 0.000 0.771 111 P CB 0.707 32.363 31.700 -0.074 0.000 0.858 112 V N 2.333 122.236 119.914 -0.018 0.000 2.716 112 V HA 0.639 4.711 4.120 -0.081 0.000 0.304 112 V C -0.178 175.863 176.094 -0.088 0.000 1.053 112 V CA -0.764 61.544 62.300 0.014 0.000 0.984 112 V CB 1.197 33.092 31.823 0.120 0.000 1.021 112 V HN 0.718 nan 8.190 nan 0.000 0.467 113 A N 5.625 128.414 122.820 -0.052 0.000 2.309 113 A HA 0.729 5.001 4.320 -0.081 0.000 0.298 113 A C -0.541 177.098 177.584 0.091 0.000 1.165 113 A CA -0.454 51.505 52.037 -0.131 0.000 0.821 113 A CB 0.194 19.153 19.000 -0.068 0.000 1.102 113 A HN 0.662 nan 8.150 nan 0.000 0.500 114 F N 1.472 121.451 119.950 0.047 0.000 2.444 114 F HA 0.528 5.004 4.527 -0.084 0.000 0.331 114 F C 1.316 177.157 175.800 0.068 0.000 1.167 114 F CA -0.051 57.990 58.000 0.069 0.000 1.262 114 F CB 0.809 39.858 39.000 0.082 0.000 1.196 114 F HN 0.767 nan 8.300 nan 0.000 0.583 115 S N -0.418 115.456 115.700 0.291 0.000 2.757 115 S HA 0.328 4.749 4.470 -0.081 0.000 0.285 115 S C 0.143 174.730 174.600 -0.023 0.000 1.196 115 S CA -0.709 57.563 58.200 0.120 0.000 0.856 115 S CB 1.132 64.416 63.200 0.140 0.000 1.212 115 S HN 0.339 nan 8.310 nan 0.000 0.516 116 D N 0.050 120.289 120.400 -0.269 0.000 2.221 116 D HA 0.014 4.606 4.640 -0.081 0.000 0.204 116 D C 0.846 176.764 176.300 -0.635 0.000 0.982 116 D CA 1.664 55.328 54.000 -0.560 0.000 0.857 116 D CB -0.294 39.955 40.800 -0.918 0.000 0.934 116 D HN 0.611 nan 8.370 nan 0.000 0.475 117 Y N -0.724 119.564 120.300 -0.021 0.000 2.458 117 Y HA 0.366 4.890 4.550 -0.043 0.000 0.256 117 Y C 0.631 176.511 175.900 -0.032 0.000 1.159 117 Y CA -0.181 57.889 58.100 -0.050 0.000 1.261 117 Y CB 0.704 39.143 38.460 -0.036 0.000 1.119 117 Y HN -0.188 nan 8.280 nan 0.000 0.524 118 I N 0.499 121.139 120.570 0.116 0.000 2.476 118 I HA 0.327 4.449 4.170 -0.081 0.000 0.281 118 I C -1.316 174.846 176.117 0.076 0.000 1.040 118 I CA -0.486 60.892 61.300 0.130 0.000 1.094 118 I CB 1.504 39.637 38.000 0.222 0.000 1.219 118 I HN 0.051 nan 8.210 nan 0.000 0.450 119 H N 7.049 126.005 119.070 -0.190 0.000 3.123 119 H HA 0.417 4.923 4.556 -0.083 0.000 0.346 119 H C -2.942 172.273 175.328 -0.189 0.000 1.138 119 H CA -0.999 54.809 56.048 -0.399 0.000 1.273 119 H CB 3.030 32.673 29.762 -0.198 0.000 1.926 119 H HN 0.197 nan 8.280 nan 0.000 0.524 120 P HA 0.114 nan 4.420 nan 0.000 0.274 120 P C -0.632 176.684 177.300 0.026 0.000 1.231 120 P CA -0.369 62.617 63.100 -0.190 0.000 0.790 120 P CB 1.345 32.863 31.700 -0.303 0.000 0.951 121 V N 2.308 122.178 119.914 -0.074 0.000 2.863 121 V HA 0.236 4.308 4.120 -0.081 0.000 0.307 121 V C -0.130 175.787 176.094 -0.295 0.000 1.061 121 V CA -0.439 61.586 62.300 -0.458 0.000 1.024 121 V CB 1.126 32.385 31.823 -0.941 0.000 1.049 121 V HN 0.678 nan 8.190 nan 0.000 0.471 122 C N 5.264 124.331 119.300 -0.389 0.000 2.534 122 C HA 0.479 4.890 4.460 -0.081 0.000 0.385 122 C C 0.191 175.134 174.990 -0.078 0.000 1.264 122 C CA -0.849 57.987 59.018 -0.303 0.000 2.342 122 C CB -0.094 27.203 27.740 -0.739 0.000 2.564 122 C HN 0.707 nan 8.230 nan 0.000 0.603 123 L N 4.345 125.615 121.223 0.079 0.000 2.307 123 L HA 0.391 4.683 4.340 -0.081 0.000 0.282 123 L C -1.903 175.174 176.870 0.345 0.000 1.051 123 L CA -1.392 53.565 54.840 0.195 0.000 0.804 123 L CB 0.937 43.079 42.059 0.139 0.000 1.197 123 L HN 0.453 nan 8.230 nan 0.000 0.431 124 P HA 0.107 nan 4.420 nan 0.000 0.272 124 P C -1.462 175.941 177.300 0.172 0.000 1.223 124 P CA -0.405 62.795 63.100 0.167 0.000 0.784 124 P CB 0.620 32.360 31.700 0.067 0.000 0.923 125 D N -0.130 120.239 120.400 -0.051 0.000 2.385 125 D HA 0.266 4.857 4.640 -0.081 0.000 0.254 125 D C 1.261 177.274 176.300 -0.479 0.000 1.053 125 D CA -0.916 53.054 54.000 -0.050 0.000 0.992 125 D CB 0.831 41.614 40.800 -0.029 0.000 1.145 125 D HN 0.191 nan 8.370 nan 0.000 0.523 126 R N 0.039 120.283 120.500 -0.426 0.000 2.103 126 R HA -0.207 4.084 4.340 -0.081 0.000 0.242 126 R C 1.554 177.550 176.300 -0.507 0.000 1.142 126 R CA 1.919 57.595 56.100 -0.707 0.000 0.960 126 R CB -0.152 30.081 30.300 -0.112 0.000 0.858 126 R HN 0.621 nan 8.270 nan 0.000 0.439 127 E N -0.301 119.715 120.200 -0.308 0.000 2.158 127 E HA -0.031 4.271 4.350 -0.081 0.000 0.191 127 E C 0.260 176.691 176.600 -0.282 0.000 0.982 127 E CA 0.620 56.876 56.400 -0.240 0.000 0.823 127 E CB -0.622 28.987 29.700 -0.153 0.000 0.766 127 E HN 0.117 nan 8.360 nan 0.000 0.468 128 T N 2.609 116.951 114.554 -0.354 0.000 2.817 128 T HA 0.269 4.570 4.350 -0.081 0.000 0.295 128 T C 1.092 175.561 174.700 -0.384 0.000 0.958 128 T CA 0.410 62.258 62.100 -0.420 0.000 1.157 128 T CB 0.253 68.714 68.868 -0.678 0.000 0.898 128 T HN 0.274 nan 8.240 nan 0.000 0.536 129 L N 1.484 122.652 121.223 -0.092 0.000 2.208 129 L HA -0.136 4.155 4.340 -0.081 0.000 0.478 129 L C 0.710 177.516 176.870 -0.107 0.000 0.724 129 L CA 0.360 55.214 54.840 0.024 0.000 2.975 129 L CB -0.990 41.049 42.059 -0.033 0.000 0.837 129 L HN 0.525 nan 8.230 nan 0.000 0.703 130 L N 2.965 124.043 121.223 -0.241 0.000 2.382 130 L HA 0.173 4.465 4.340 -0.081 0.000 0.259 130 L C 0.167 176.792 176.870 -0.408 0.000 1.291 130 L CA 0.757 55.389 54.840 -0.345 0.000 1.176 130 L CB 0.012 41.851 42.059 -0.367 0.000 1.373 130 L HN 0.248 nan 8.230 nan 0.000 0.426 131 Q N 1.445 120.896 119.800 -0.581 0.000 2.372 131 Q HA 0.508 4.799 4.340 -0.081 0.000 0.273 131 Q C -0.315 175.377 176.000 -0.514 0.000 1.078 131 Q CA -0.827 54.568 55.803 -0.681 0.000 0.806 131 Q CB 2.756 30.817 28.738 -1.128 0.000 1.332 131 Q HN 0.540 nan 8.270 nan 0.000 0.435 132 A N 0.685 123.317 122.820 -0.313 0.000 2.546 132 A HA 0.418 4.690 4.320 -0.081 0.000 0.243 132 A C 1.185 178.705 177.584 -0.107 0.000 1.063 132 A CA 1.300 53.228 52.037 -0.181 0.000 0.757 132 A CB -0.602 18.316 19.000 -0.137 0.000 0.991 132 A HN 1.055 nan 8.150 nan 0.000 0.503 133 G N 0.912 109.699 108.800 -0.021 0.000 2.308 133 G HA2 -0.223 3.688 3.960 -0.081 0.000 0.221 133 G HA3 -0.223 3.688 3.960 -0.081 0.000 0.221 133 G C 0.155 175.192 174.900 0.228 0.000 1.032 133 G CA 0.244 45.397 45.100 0.087 0.000 0.623 133 G HN 0.775 nan 8.290 nan 0.000 0.506 134 Y N 2.017 122.276 120.300 -0.068 0.000 2.497 134 Y HA 0.545 5.046 4.550 -0.081 0.000 0.334 134 Y C 1.182 177.054 175.900 -0.047 0.000 1.199 134 Y CA -0.468 57.593 58.100 -0.065 0.000 1.425 134 Y CB 0.512 38.920 38.460 -0.087 0.000 1.291 134 Y HN 0.181 nan 8.280 nan 0.000 0.562 135 K N 1.218 121.666 120.400 0.080 0.000 2.110 135 K HA 0.689 4.961 4.320 -0.081 0.000 0.263 135 K C 0.275 176.860 176.600 -0.025 0.000 0.975 135 K CA -0.539 55.766 56.287 0.031 0.000 0.895 135 K CB 1.496 33.998 32.500 0.002 0.000 1.060 135 K HN 0.859 nan 8.250 nan 0.000 0.448 136 G N 0.741 109.472 108.800 -0.116 0.000 3.042 136 G HA2 0.570 4.482 3.960 -0.081 0.000 0.278 136 G HA3 0.570 4.482 3.960 -0.081 0.000 0.278 136 G C -1.496 173.098 174.900 -0.511 0.000 1.371 136 G CA -0.626 44.142 45.100 -0.553 0.000 1.009 136 G HN 0.505 nan 8.290 nan 0.000 0.523 137 R N -0.641 119.483 120.500 -0.626 0.000 2.628 137 R HA 0.637 4.929 4.340 -0.081 0.000 0.288 137 R C -1.668 174.490 176.300 -0.237 0.000 0.980 137 R CA -0.443 55.500 56.100 -0.263 0.000 0.891 137 R CB 2.225 32.503 30.300 -0.036 0.000 1.188 137 R HN 0.362 nan 8.270 nan 0.000 0.450 138 V N 2.816 122.698 119.914 -0.053 0.000 2.628 138 V HA 0.574 4.646 4.120 -0.081 0.000 0.306 138 V C -0.237 175.864 176.094 0.011 0.000 1.045 138 V CA -0.645 61.692 62.300 0.061 0.000 0.905 138 V CB 1.966 33.914 31.823 0.207 0.000 0.997 138 V HN 1.007 nan 8.190 nan 0.000 0.436 139 T N 0.172 114.724 114.554 -0.005 0.000 2.906 139 T HA 0.975 5.276 4.350 -0.081 0.000 0.295 139 T C -0.182 174.423 174.700 -0.159 0.000 1.075 139 T CA -0.307 61.722 62.100 -0.119 0.000 1.005 139 T CB 2.159 70.912 68.868 -0.193 0.000 1.136 139 T HN 1.548 nan 8.240 nan 0.000 0.498 140 G N -0.424 108.187 108.800 -0.316 0.000 2.321 140 G HA2 0.364 4.275 3.960 -0.081 0.000 0.298 140 G HA3 0.364 4.275 3.960 -0.081 0.000 0.298 140 G C -1.320 173.372 174.900 -0.348 0.000 1.385 140 G CA -0.846 44.053 45.100 -0.334 0.000 0.856 140 G HN 0.672 nan 8.290 nan 0.000 0.584 141 W N 1.113 122.411 121.300 -0.003 0.000 3.102 141 W HA 0.397 5.009 4.660 -0.080 0.000 0.401 141 W C 1.123 177.625 176.519 -0.029 0.000 1.070 141 W CA -0.158 57.173 57.345 -0.023 0.000 1.921 141 W CB 0.696 30.148 29.460 -0.014 0.000 1.118 141 W HN 0.827 nan 8.180 nan 0.000 0.647 142 G N 1.506 110.386 108.800 0.135 0.000 2.683 142 G HA2 -0.009 3.902 3.960 -0.081 0.000 0.260 142 G HA3 -0.009 3.902 3.960 -0.081 0.000 0.260 142 G C 0.385 175.256 174.900 -0.049 0.000 1.238 142 G CA -0.443 44.684 45.100 0.046 0.000 0.934 142 G HN -0.088 nan 8.290 nan 0.000 0.534 143 N N -0.870 117.735 118.700 -0.160 0.000 2.374 143 N HA 0.002 4.693 4.740 -0.081 0.000 0.241 143 N C 1.364 176.742 175.510 -0.220 0.000 1.262 143 N CA -0.113 52.739 53.050 -0.329 0.000 0.880 143 N CB 1.017 39.157 38.487 -0.578 0.000 1.105 143 N HN 0.327 nan 8.380 nan 0.000 0.438 144 L N 0.122 121.208 121.223 -0.230 0.000 2.446 144 L HA 0.148 4.439 4.340 -0.081 0.000 0.219 144 L C 0.593 177.403 176.870 -0.100 0.000 1.116 144 L CA 0.882 55.654 54.840 -0.113 0.000 0.844 144 L CB -0.047 41.983 42.059 -0.049 0.000 0.970 144 L HN 0.365 nan 8.230 nan 0.000 0.457 145 K N -1.040 119.249 120.400 -0.185 0.000 2.532 145 K HA 0.138 4.409 4.320 -0.081 0.000 0.265 145 K C 0.293 176.807 176.600 -0.143 0.000 0.948 145 K CA -0.507 55.725 56.287 -0.091 0.000 0.842 145 K CB 2.496 35.017 32.500 0.035 0.000 1.392 145 K HN -0.226 nan 8.250 nan 0.000 0.436 146 E N 0.189 120.375 120.200 -0.024 0.000 2.085 146 E HA -0.106 4.195 4.350 -0.081 0.000 0.194 146 E C -0.425 176.244 176.600 0.115 0.000 0.994 146 E CA 1.282 57.691 56.400 0.015 0.000 0.801 146 E CB 0.274 30.001 29.700 0.044 0.000 0.743 146 E HN 0.477 nan 8.360 nan 0.000 0.453 147 T N 1.439 116.141 114.554 0.246 0.000 3.686 147 T HA 0.085 4.386 4.350 -0.081 0.000 0.248 147 T C -0.551 174.508 174.700 0.599 0.000 1.090 147 T CA -0.664 61.751 62.100 0.525 0.000 1.659 147 T CB -0.273 68.763 68.868 0.280 0.000 0.780 147 T HN 0.233 nan 8.240 nan 0.000 0.632 151 Q N 1.000 120.870 119.800 0.117 0.000 2.353 151 Q HA 0.543 4.834 4.340 -0.081 0.000 0.268 151 Q C -2.438 173.605 176.000 0.071 0.000 1.045 151 Q CA -1.589 54.238 55.803 0.040 0.000 0.811 151 Q CB 2.850 31.645 28.738 0.095 0.000 1.305 151 Q HN 0.441 nan 8.270 nan 0.000 0.447 152 P HA 0.023 nan 4.420 nan 0.000 0.274 152 P C 0.013 177.363 177.300 0.083 0.000 1.237 152 P CA -0.263 62.876 63.100 0.065 0.000 0.793 152 P CB 1.201 32.938 31.700 0.061 0.000 0.977 153 S N -0.057 115.679 115.700 0.060 0.000 2.456 153 S HA 0.120 4.541 4.470 -0.081 0.000 0.224 153 S C 0.754 175.378 174.600 0.040 0.000 1.035 153 S CA 0.225 58.453 58.200 0.047 0.000 0.940 153 S CB -0.158 63.062 63.200 0.033 0.000 0.799 153 S HN 0.300 nan 8.310 nan 0.000 0.508 154 V N 1.202 121.127 119.914 0.018 0.000 3.074 154 V HA 0.539 4.610 4.120 -0.081 0.000 0.314 154 V C -0.718 175.330 176.094 -0.077 0.000 1.117 154 V CA -1.371 60.866 62.300 -0.104 0.000 1.014 154 V CB 1.954 33.644 31.823 -0.221 0.000 1.057 154 V HN 0.533 nan 8.190 nan 0.000 0.438 155 L N 4.102 125.179 121.223 -0.243 0.000 2.578 155 L HA 0.137 4.428 4.340 -0.081 0.000 0.279 155 L C 0.145 176.802 176.870 -0.355 0.000 1.227 155 L CA 1.062 55.542 54.840 -0.600 0.000 0.900 155 L CB 0.239 41.890 42.059 -0.680 0.000 1.144 155 L HN 0.637 nan 8.230 nan 0.000 0.496 156 Q N 3.760 123.358 119.800 -0.338 0.000 2.204 156 Q HA 0.639 4.930 4.340 -0.081 0.000 0.254 156 Q C -1.080 174.819 176.000 -0.170 0.000 0.981 156 Q CA -0.599 55.098 55.803 -0.177 0.000 0.897 156 Q CB 2.306 30.979 28.738 -0.109 0.000 1.273 156 Q HN 0.572 nan 8.270 nan 0.000 0.464 157 V N 0.411 120.267 119.914 -0.097 0.000 2.971 157 V HA 0.747 4.819 4.120 -0.081 0.000 0.309 157 V C -1.642 174.440 176.094 -0.020 0.000 1.130 157 V CA -0.641 61.614 62.300 -0.075 0.000 0.964 157 V CB 2.381 34.153 31.823 -0.085 0.000 1.029 157 V HN 0.520 nan 8.190 nan 0.000 0.427 158 V N 5.691 125.607 119.914 0.004 0.000 2.969 158 V HA 0.649 4.721 4.120 -0.081 0.000 0.304 158 V C -1.359 174.768 176.094 0.055 0.000 1.192 158 V CA -0.677 61.652 62.300 0.049 0.000 0.962 158 V CB 2.704 34.575 31.823 0.079 0.000 1.045 158 V HN 0.990 nan 8.190 nan 0.000 0.428 159 N N 5.825 124.574 118.700 0.083 0.000 2.419 159 N HA 0.724 5.415 4.740 -0.081 0.000 0.277 159 N C -1.146 174.418 175.510 0.090 0.000 1.006 159 N CA -0.171 52.917 53.050 0.064 0.000 0.923 159 N CB 1.879 40.413 38.487 0.078 0.000 1.140 159 N HN 0.575 nan 8.380 nan 0.000 0.488 160 L N 2.378 123.610 121.223 0.016 0.000 2.388 160 L HA 0.596 4.887 4.340 -0.081 0.000 0.264 160 L C -2.429 174.383 176.870 -0.097 0.000 0.998 160 L CA -1.998 52.779 54.840 -0.106 0.000 0.817 160 L CB 2.996 45.070 42.059 0.025 0.000 1.338 160 L HN 0.253 nan 8.230 nan 0.000 0.414 161 P HA 0.308 nan 4.420 nan 0.000 0.284 161 P C -0.584 176.671 177.300 -0.076 0.000 1.253 161 P CA -0.293 62.718 63.100 -0.147 0.000 0.800 161 P CB 1.060 32.622 31.700 -0.229 0.000 0.961 162 I N 2.008 122.566 120.570 -0.021 0.000 2.588 162 I HA 0.087 4.208 4.170 -0.081 0.000 0.283 162 I C 0.460 176.494 176.117 -0.138 0.000 1.119 162 I CA -0.166 61.082 61.300 -0.087 0.000 1.419 162 I CB 0.652 38.560 38.000 -0.153 0.000 1.394 162 I HN 0.032 nan 8.210 nan 0.000 0.562 163 V N 5.334 125.135 119.914 -0.189 0.000 2.630 163 V HA 0.205 4.276 4.120 -0.081 0.000 0.305 163 V C -0.210 175.762 176.094 -0.203 0.000 1.046 163 V CA -0.956 61.191 62.300 -0.255 0.000 0.934 163 V CB 1.681 33.204 31.823 -0.501 0.000 1.003 163 V HN 0.631 nan 8.190 nan 0.000 0.451 164 E N 2.784 122.881 120.200 -0.171 0.000 2.465 164 E HA 0.075 4.377 4.350 -0.081 0.000 0.260 164 E C 1.137 177.678 176.600 -0.098 0.000 0.980 164 E CA 0.082 56.412 56.400 -0.116 0.000 0.927 164 E CB 0.219 29.866 29.700 -0.087 0.000 0.934 164 E HN 0.400 nan 8.360 nan 0.000 0.459 165 R N 3.846 124.316 120.500 -0.050 0.000 2.119 165 R HA -0.179 4.112 4.340 -0.081 0.000 0.246 165 R C -0.845 175.463 176.300 0.012 0.000 1.146 165 R CA 1.535 57.634 56.100 -0.001 0.000 0.962 165 R CB -1.396 28.922 30.300 0.029 0.000 0.863 165 R HN 0.484 nan 8.270 nan 0.000 0.442 166 P HA -0.069 nan 4.420 nan 0.000 0.216 166 P C 1.595 178.907 177.300 0.019 0.000 1.153 166 P CA 0.939 64.049 63.100 0.016 0.000 0.848 166 P CB -0.042 31.663 31.700 0.008 0.000 0.787 167 V N -0.491 119.410 119.914 -0.022 0.000 2.407 167 V HA -0.266 3.806 4.120 -0.081 0.000 0.248 167 V C 2.605 178.692 176.094 -0.013 0.000 1.055 167 V CA 1.819 64.102 62.300 -0.029 0.000 1.049 167 V CB -1.543 30.209 31.823 -0.120 0.000 0.662 167 V HN 0.184 nan 8.190 nan 0.000 0.455 168 c N 0.008 118.572 118.600 -0.061 0.000 2.413 168 c HA -0.200 4.322 4.570 -0.081 0.000 0.277 168 c C 2.774 177.029 174.090 0.275 0.000 1.228 168 c CA 1.257 57.616 56.329 0.050 0.000 1.731 168 c CB -0.997 41.532 42.510 0.032 0.000 2.042 168 c HN 0.537 nan 8.230 nan 0.000 0.468 169 K N 0.531 121.047 120.400 0.193 0.000 2.063 169 K HA -0.152 4.119 4.320 -0.081 0.000 0.208 169 K C 1.314 178.004 176.600 0.150 0.000 1.048 169 K CA 1.657 58.046 56.287 0.170 0.000 0.928 169 K CB -0.274 32.292 32.500 0.110 0.000 0.713 169 K HN 0.447 nan 8.250 nan 0.000 0.442 170 D N -0.220 120.259 120.400 0.132 0.000 2.378 170 D HA -0.063 4.528 4.640 -0.081 0.000 0.227 170 D C 1.537 177.929 176.300 0.153 0.000 1.012 170 D CA 0.768 54.839 54.000 0.119 0.000 0.905 170 D CB 0.150 41.006 40.800 0.093 0.000 0.895 170 D HN 0.193 nan 8.370 nan 0.000 0.532 171 S N -1.866 113.968 115.700 0.222 0.000 2.535 171 S HA 0.091 4.512 4.470 -0.081 0.000 0.214 171 S C 0.891 175.631 174.600 0.233 0.000 0.980 171 S CA -0.144 58.214 58.200 0.262 0.000 0.907 171 S CB 0.669 64.127 63.200 0.431 0.000 0.790 171 S HN 0.063 nan 8.310 nan 0.000 0.510 172 T N 0.372 115.051 114.554 0.210 0.000 2.841 172 T HA 0.521 4.823 4.350 -0.081 0.000 0.296 172 T C -0.204 174.550 174.700 0.091 0.000 1.166 172 T CA -0.827 61.371 62.100 0.163 0.000 1.007 172 T CB 1.580 70.576 68.868 0.212 0.000 1.253 172 T HN 0.226 nan 8.240 nan 0.000 0.511 173 R N 0.848 121.374 120.500 0.045 0.000 2.312 173 R HA 0.381 4.672 4.340 -0.081 0.000 0.205 173 R C 0.317 176.591 176.300 -0.044 0.000 0.904 173 R CA -0.110 55.992 56.100 0.003 0.000 1.052 173 R CB -0.170 30.125 30.300 -0.009 0.000 1.014 173 R HN 0.396 nan 8.270 nan 0.000 0.503 174 I N 1.928 122.451 120.570 -0.079 0.000 2.575 174 I HA 0.023 4.144 4.170 -0.081 0.000 0.285 174 I C 0.765 176.812 176.117 -0.116 0.000 1.085 174 I CA -0.360 60.830 61.300 -0.185 0.000 1.403 174 I CB 0.618 38.351 38.000 -0.445 0.000 1.409 174 I HN 0.010 nan 8.210 nan 0.000 0.557 175 R N 6.492 126.915 120.500 -0.129 0.000 2.288 175 R HA 0.212 4.503 4.340 -0.081 0.000 0.330 175 R C -0.810 175.465 176.300 -0.042 0.000 1.069 175 R CA -0.575 55.483 56.100 -0.070 0.000 0.941 175 R CB 0.183 30.437 30.300 -0.075 0.000 0.998 175 R HN 0.416 nan 8.270 nan 0.000 0.452 176 I N 4.708 125.297 120.570 0.032 0.000 2.441 176 I HA 0.068 4.190 4.170 -0.081 0.000 0.287 176 I C 1.157 177.328 176.117 0.091 0.000 1.049 176 I CA 0.079 61.444 61.300 0.109 0.000 1.381 176 I CB 0.931 39.036 38.000 0.176 0.000 1.409 176 I HN 0.710 nan 8.210 nan 0.000 0.523 177 T N 0.913 115.532 114.554 0.108 0.000 2.922 177 T HA 0.358 4.659 4.350 -0.081 0.000 0.281 177 T C 0.644 175.408 174.700 0.105 0.000 1.005 177 T CA -0.653 61.493 62.100 0.075 0.000 0.982 177 T CB 1.541 70.434 68.868 0.042 0.000 1.158 177 T HN 0.437 nan 8.240 nan 0.000 0.566 178 D N 0.374 120.814 120.400 0.065 0.000 2.348 178 D HA -0.011 4.581 4.640 -0.081 0.000 0.216 178 D C 1.040 177.380 176.300 0.066 0.000 0.970 178 D CA 0.559 54.596 54.000 0.062 0.000 0.889 178 D CB -0.159 40.644 40.800 0.006 0.000 0.912 178 D HN 0.463 nan 8.370 nan 0.000 0.524 179 N N 0.090 118.835 118.700 0.074 0.000 2.370 179 N HA 0.073 4.764 4.740 -0.081 0.000 0.198 179 N C 0.208 175.858 175.510 0.233 0.000 1.156 179 N CA 0.273 53.381 53.050 0.097 0.000 0.839 179 N CB 0.418 38.924 38.487 0.032 0.000 0.989 179 N HN 0.306 nan 8.380 nan 0.000 0.468 180 M N -0.127 119.640 119.600 0.278 0.000 2.631 180 M HA 0.512 4.943 4.480 -0.081 0.000 0.288 180 M C -1.155 175.354 176.300 0.348 0.000 1.260 180 M CA -1.099 54.368 55.300 0.279 0.000 0.842 180 M CB 2.524 35.298 32.600 0.290 0.000 1.743 180 M HN -0.063 nan 8.290 nan 0.000 0.461 181 F N -0.247 119.775 119.950 0.120 0.000 2.645 181 F HA 0.881 5.359 4.527 -0.082 0.000 0.310 181 F C -1.109 174.585 175.800 -0.176 0.000 1.102 181 F CA -1.440 56.542 58.000 -0.030 0.000 0.952 181 F CB 0.892 39.802 39.000 -0.149 0.000 1.326 181 F HN 0.886 nan 8.300 nan 0.000 0.456 182 c N 1.965 120.445 118.600 -0.201 0.000 2.614 182 c HA 1.029 5.551 4.570 -0.081 0.000 0.320 182 c C -0.518 173.423 174.090 -0.249 0.000 1.200 182 c CA 0.015 55.990 56.329 -0.591 0.000 1.700 182 c CB 0.676 42.393 42.510 -1.322 0.000 2.275 182 c HN 1.595 nan 8.230 nan 0.000 0.492 183 A N 1.780 124.499 122.820 -0.169 0.000 2.520 183 A HA 0.729 5.000 4.320 -0.081 0.000 0.298 183 A C -1.470 176.161 177.584 0.078 0.000 1.051 183 A CA -0.467 51.535 52.037 -0.059 0.000 0.690 183 A CB 0.621 19.566 19.000 -0.091 0.000 1.281 183 A HN 0.902 nan 8.150 nan 0.000 0.402 184 Y N 1.398 121.816 120.300 0.196 0.000 2.326 184 Y HA 0.218 4.719 4.550 -0.082 0.000 0.333 184 Y C 1.681 177.719 175.900 0.231 0.000 1.240 184 Y CA 0.138 58.339 58.100 0.169 0.000 1.365 184 Y CB 0.963 39.482 38.460 0.098 0.000 1.289 184 Y HN 0.685 nan 8.280 nan 0.000 0.548 185 K N 1.040 121.669 120.400 0.381 0.000 2.459 185 K HA -0.013 4.258 4.320 -0.081 0.000 0.193 185 K C -0.035 176.674 176.600 0.181 0.000 1.030 185 K CA 0.096 56.557 56.287 0.290 0.000 1.026 185 K CB -0.010 32.629 32.500 0.232 0.000 0.809 185 K HN 0.593 nan 8.250 nan 0.000 0.504 186 K N 1.679 121.913 120.400 -0.278 0.000 6.706 186 K HA -0.253 4.018 4.320 -0.081 0.000 0.669 186 K C -0.493 175.851 176.600 -0.427 0.000 2.465 186 K CA 0.825 56.791 56.287 -0.536 0.000 1.801 186 K CB 0.158 31.998 32.500 -1.101 0.000 1.883 186 K HN 0.283 nan 8.250 nan 0.000 0.285 187 R N 1.642 122.039 120.500 -0.171 0.000 3.151 187 R HA 0.851 5.142 4.340 -0.081 0.000 0.231 187 R C 0.050 176.463 176.300 0.188 0.000 1.511 187 R CA -0.955 55.191 56.100 0.076 0.000 1.047 187 R CB 1.409 31.734 30.300 0.042 0.000 1.565 187 R HN 0.797 nan 8.270 nan 0.000 0.513 188 G N 0.253 109.154 108.800 0.167 0.000 2.402 188 G HA2 0.261 4.172 3.960 -0.081 0.000 0.666 188 G HA3 0.261 4.172 3.960 -0.081 0.000 0.666 188 G C -1.982 173.005 174.900 0.144 0.000 1.402 188 G CA -0.401 44.790 45.100 0.151 0.000 0.920 188 G HN 0.672 nan 8.290 nan 0.000 0.651 189 D N -0.861 119.603 120.400 0.107 0.000 2.755 189 D HA 0.731 5.322 4.640 -0.081 0.000 0.277 189 D C 0.357 176.707 176.300 0.083 0.000 1.261 189 D CA 0.696 54.757 54.000 0.101 0.000 0.759 189 D CB 1.277 42.113 40.800 0.060 0.000 1.279 189 D HN 1.350 nan 8.370 nan 0.000 0.420 190 A N 0.033 122.907 122.820 0.089 0.000 2.296 190 A HA 0.691 4.963 4.320 -0.081 0.000 0.264 190 A C 0.178 177.778 177.584 0.027 0.000 1.097 190 A CA 0.004 52.080 52.037 0.065 0.000 0.811 190 A CB 0.494 19.534 19.000 0.067 0.000 1.072 190 A HN 0.713 nan 8.150 nan 0.000 0.495 191 c N -1.379 117.232 118.600 0.018 0.000 3.276 191 c HA 0.494 5.015 4.570 -0.081 0.000 0.370 191 c C -0.566 173.527 174.090 0.006 0.000 1.624 191 c CA -0.572 55.754 56.329 -0.004 0.000 1.179 191 c CB 0.817 43.297 42.510 -0.050 0.000 1.909 191 c HN 0.945 nan 8.230 nan 0.000 0.434 192 E N 0.125 120.315 120.200 -0.016 0.000 2.529 192 E HA 0.330 4.632 4.350 -0.081 0.000 0.259 192 E C 1.044 177.650 176.600 0.010 0.000 0.966 192 E CA 1.820 58.224 56.400 0.006 0.000 0.937 192 E CB 0.469 30.161 29.700 -0.014 0.000 0.923 192 E HN 1.392 nan 8.360 nan 0.000 0.468 193 G N 4.682 113.520 108.800 0.064 0.000 2.241 193 G HA2 -0.266 3.646 3.960 -0.081 0.000 0.244 193 G HA3 -0.266 3.646 3.960 -0.081 0.000 0.244 193 G C 0.730 175.706 174.900 0.127 0.000 0.998 193 G CA 0.362 45.518 45.100 0.094 0.000 0.621 193 G HN 0.566 nan 8.290 nan 0.000 0.519 194 D N 0.856 121.318 120.400 0.103 0.000 2.289 194 D HA 0.159 4.750 4.640 -0.081 0.000 0.207 194 D C 1.506 177.882 176.300 0.126 0.000 0.966 194 D CA 0.801 54.866 54.000 0.108 0.000 0.868 194 D CB -0.047 40.799 40.800 0.077 0.000 0.943 194 D HN 0.353 nan 8.370 nan 0.000 0.514 195 S N -0.684 115.099 115.700 0.138 0.000 2.571 195 S HA 0.191 4.612 4.470 -0.081 0.000 0.298 195 S C 1.528 176.183 174.600 0.093 0.000 1.280 195 S CA 1.104 59.400 58.200 0.160 0.000 1.052 195 S CB 0.561 63.913 63.200 0.252 0.000 0.799 195 S HN 0.520 nan 8.310 nan 0.000 0.501 196 G N 2.284 111.129 108.800 0.074 0.000 2.225 196 G HA2 -0.196 3.715 3.960 -0.081 0.000 0.254 196 G HA3 -0.196 3.715 3.960 -0.081 0.000 0.254 196 G C 0.452 175.431 174.900 0.133 0.000 0.988 196 G CA 0.151 45.286 45.100 0.059 0.000 0.625 196 G HN 1.152 nan 8.290 nan 0.000 0.527 197 G N 0.559 109.453 108.800 0.157 0.000 2.616 197 G HA2 0.591 4.503 3.960 -0.081 0.000 0.268 197 G HA3 0.591 4.503 3.960 -0.081 0.000 0.268 197 G C -2.240 172.796 174.900 0.226 0.000 1.213 197 G CA -0.367 44.840 45.100 0.179 0.000 0.926 197 G HN 0.306 nan 8.290 nan 0.000 0.523 198 P HA 0.297 nan 4.420 nan 0.000 0.288 198 P C -1.315 176.156 177.300 0.285 0.000 1.267 198 P CA -0.470 62.779 63.100 0.248 0.000 0.815 198 P CB 1.327 33.157 31.700 0.216 0.000 0.989 199 F N 4.698 124.733 119.950 0.141 0.000 2.375 199 F HA 0.450 4.928 4.527 -0.081 0.000 0.361 199 F C -0.687 175.171 175.800 0.096 0.000 1.117 199 F CA -0.755 57.287 58.000 0.070 0.000 1.037 199 F CB 0.815 39.755 39.000 -0.100 0.000 1.192 199 F HN 0.174 nan 8.300 nan 0.000 0.452 200 V N 4.189 123.956 119.914 -0.244 0.000 3.046 200 V HA 0.734 4.805 4.120 -0.081 0.000 0.316 200 V C -0.747 175.302 176.094 -0.074 0.000 1.104 200 V CA -1.002 61.281 62.300 -0.030 0.000 1.006 200 V CB 2.125 34.013 31.823 0.107 0.000 1.058 200 V HN 0.844 nan 8.190 nan 0.000 0.440 201 M N 2.041 121.696 119.600 0.091 0.000 2.550 201 M HA 0.550 4.981 4.480 -0.081 0.000 0.292 201 M C -0.910 175.331 176.300 -0.099 0.000 1.221 201 M CA -0.568 54.731 55.300 -0.001 0.000 0.873 201 M CB 2.766 35.343 32.600 -0.039 0.000 1.727 201 M HN 0.785 nan 8.290 nan 0.000 0.459 202 K N 1.054 121.160 120.400 -0.490 0.000 2.240 202 K HA 0.408 4.680 4.320 -0.081 0.000 0.271 202 K C 0.087 176.464 176.600 -0.372 0.000 1.018 202 K CA -0.154 55.649 56.287 -0.807 0.000 0.874 202 K CB 1.706 33.261 32.500 -1.574 0.000 1.098 202 K HN 0.762 nan 8.250 nan 0.000 0.458 203 S N 3.534 119.131 115.700 -0.172 0.000 2.110 203 S HA -0.155 4.266 4.470 -0.081 0.000 0.152 203 S C 0.912 175.423 174.600 -0.149 0.000 1.404 203 S CA 1.259 59.396 58.200 -0.106 0.000 2.390 203 S CB -0.406 62.814 63.200 0.033 0.000 0.276 203 S HN 1.036 nan 8.310 nan 0.000 0.349 204 N N 0.574 119.264 118.700 -0.017 0.000 2.178 204 N HA -0.401 4.290 4.740 -0.081 0.000 0.229 204 N C 0.109 175.611 175.510 -0.013 0.000 1.390 204 N CA 1.405 54.457 53.050 0.003 0.000 0.820 204 N CB -1.396 37.117 38.487 0.043 0.000 1.303 204 N HN 0.667 nan 8.380 nan 0.000 0.628 205 N N -1.456 117.212 118.700 -0.055 0.000 2.878 205 N HA -0.152 4.539 4.740 -0.081 0.000 0.247 205 N C -0.867 174.563 175.510 -0.133 0.000 1.021 205 N CA 1.401 54.388 53.050 -0.104 0.000 0.873 205 N CB -0.665 37.787 38.487 -0.059 0.000 1.128 205 N HN 0.555 nan 8.380 nan 0.000 0.571 206 R N -0.882 119.558 120.500 -0.101 0.000 2.532 206 R HA 0.402 4.693 4.340 -0.081 0.000 0.272 206 R C -0.451 175.677 176.300 -0.287 0.000 1.032 206 R CA -0.460 55.547 56.100 -0.155 0.000 1.089 206 R CB 0.588 30.745 30.300 -0.238 0.000 1.098 206 R HN 0.087 nan 8.270 nan 0.000 0.526 207 W N 1.393 122.538 121.300 -0.259 0.000 2.351 207 W HA 0.274 4.889 4.660 -0.075 0.000 0.311 207 W C -0.525 175.638 176.519 -0.592 0.000 1.168 207 W CA -0.005 57.153 57.345 -0.312 0.000 1.200 207 W CB 0.489 29.736 29.460 -0.355 0.000 1.221 207 W HN 0.386 nan 8.180 nan 0.000 0.519 208 Y N 1.338 121.610 120.300 -0.046 0.000 2.409 208 Y HA 0.228 4.730 4.550 -0.080 0.000 0.343 208 Y C 0.156 176.019 175.900 -0.062 0.000 0.973 208 Y CA -1.344 56.708 58.100 -0.079 0.000 1.064 208 Y CB 1.848 40.272 38.460 -0.060 0.000 1.207 208 Y HN 0.314 nan 8.280 nan 0.000 0.452 209 Q N 3.549 123.397 119.800 0.080 0.000 2.337 209 Q HA 0.212 4.503 4.340 -0.081 0.000 0.255 209 Q C 0.051 176.180 176.000 0.215 0.000 0.997 209 Q CA -0.375 55.488 55.803 0.100 0.000 0.925 209 Q CB 0.648 29.413 28.738 0.046 0.000 1.212 209 Q HN 0.756 nan 8.270 nan 0.000 0.436 210 M N 2.024 121.793 119.600 0.280 0.000 2.486 210 M HA 0.279 4.710 4.480 -0.081 0.000 0.264 210 M C 0.748 177.287 176.300 0.398 0.000 1.125 210 M CA 0.516 55.982 55.300 0.276 0.000 1.144 210 M CB 0.024 32.728 32.600 0.174 0.000 1.353 210 M HN 0.570 nan 8.290 nan 0.000 0.466 211 G N 0.470 109.582 108.800 0.521 0.000 2.680 211 G HA2 0.739 4.651 3.960 -0.081 0.000 0.290 211 G HA3 0.739 4.651 3.960 -0.081 0.000 0.290 211 G C -1.391 173.726 174.900 0.363 0.000 1.355 211 G CA -0.598 44.755 45.100 0.422 0.000 0.903 211 G HN 0.131 nan 8.290 nan 0.000 0.474 212 I N 0.702 121.448 120.570 0.293 0.000 2.436 212 I HA 0.237 4.358 4.170 -0.081 0.000 0.289 212 I C 0.017 176.291 176.117 0.262 0.000 1.010 212 I CA -1.048 60.414 61.300 0.271 0.000 1.098 212 I CB 2.314 40.432 38.000 0.197 0.000 1.266 212 I HN 0.110 nan 8.210 nan 0.000 0.434 213 V N 5.238 125.313 119.914 0.268 0.000 2.506 213 V HA -0.073 3.998 4.120 -0.081 0.000 0.296 213 V C 0.952 177.066 176.094 0.033 0.000 1.004 213 V CA 0.808 63.134 62.300 0.043 0.000 1.150 213 V CB 0.580 32.471 31.823 0.113 0.000 0.911 213 V HN 0.982 nan 8.190 nan 0.000 0.476 214 S N 5.378 120.999 115.700 -0.132 0.000 2.877 214 S HA 0.303 4.724 4.470 -0.081 0.000 0.230 214 S C 0.019 174.719 174.600 0.168 0.000 0.999 214 S CA -0.018 58.272 58.200 0.150 0.000 0.866 214 S CB 0.519 63.827 63.200 0.181 0.000 0.819 214 S HN 0.876 nan 8.310 nan 0.000 0.607 215 W N -0.076 121.162 121.300 -0.104 0.000 3.066 215 W HA 0.654 5.265 4.660 -0.082 0.000 0.330 215 W C -0.716 175.800 176.519 -0.004 0.000 1.253 215 W CA -0.736 56.553 57.345 -0.094 0.000 1.187 215 W CB 0.415 29.793 29.460 -0.138 0.000 1.434 215 W HN 0.476 nan 8.180 nan 0.000 0.572 216 G N 0.777 109.725 108.800 0.248 0.000 2.667 216 G HA2 0.468 4.379 3.960 -0.081 0.000 0.294 216 G HA3 0.468 4.379 3.960 -0.081 0.000 0.294 216 G C -1.746 173.297 174.900 0.240 0.000 1.467 216 G CA -0.879 44.333 45.100 0.185 0.000 0.852 216 G HN 0.497 nan 8.290 nan 0.000 0.521 220 c N 1.078 119.692 118.600 0.023 0.000 3.114 220 c HA 0.780 5.301 4.570 -0.081 0.000 0.215 220 c C 0.149 174.244 174.090 0.010 0.000 1.759 220 c CA -0.660 55.677 56.329 0.012 0.000 1.455 220 c CB -1.609 40.900 42.510 -0.001 0.000 2.528 220 c HN 0.549 nan 8.230 nan 0.000 0.511 221 R N 0.261 120.745 120.500 -0.026 0.000 2.858 221 R HA 0.138 4.429 4.340 -0.081 0.000 0.252 221 R C -2.110 174.146 176.300 -0.074 0.000 1.063 221 R CA -0.520 55.561 56.100 -0.032 0.000 0.955 221 R CB 1.008 31.297 30.300 -0.019 0.000 1.259 221 R HN 0.273 nan 8.270 nan 0.000 0.477 222 D N 0.246 120.616 120.400 -0.050 0.000 2.424 222 D HA 0.325 4.916 4.640 -0.081 0.000 0.244 222 D C 1.347 177.589 176.300 -0.095 0.000 1.134 222 D CA 1.869 55.831 54.000 -0.063 0.000 0.881 222 D CB 0.611 41.400 40.800 -0.020 0.000 1.191 222 D HN 0.756 nan 8.370 nan 0.000 0.445 223 G N 1.160 109.867 108.800 -0.154 0.000 2.179 223 G HA2 -0.267 3.644 3.960 -0.081 0.000 0.260 223 G HA3 -0.267 3.644 3.960 -0.081 0.000 0.260 223 G C 0.279 174.991 174.900 -0.314 0.000 0.977 223 G CA 0.094 45.105 45.100 -0.148 0.000 0.641 223 G HN 0.401 nan 8.290 nan 0.000 0.533 224 K N -0.545 119.579 120.400 -0.460 0.000 2.221 224 K HA 0.765 5.036 4.320 -0.081 0.000 0.243 224 K C -0.746 175.338 176.600 -0.860 0.000 0.968 224 K CA -0.575 55.462 56.287 -0.415 0.000 0.846 224 K CB 1.618 34.046 32.500 -0.119 0.000 1.141 224 K HN 0.196 nan 8.250 nan 0.000 0.434 225 Y N -1.545 118.755 120.300 0.001 0.000 2.634 225 Y HA 0.475 4.976 4.550 -0.082 0.000 0.340 225 Y C 0.680 176.418 175.900 -0.269 0.000 1.058 225 Y CA -1.092 56.909 58.100 -0.164 0.000 1.081 225 Y CB 1.752 40.009 38.460 -0.339 0.000 1.295 225 Y HN 0.675 nan 8.280 nan 0.000 0.487 226 G N 0.530 109.232 108.800 -0.163 0.000 2.367 226 G HA2 0.547 4.459 3.960 -0.081 0.000 0.314 226 G HA3 0.547 4.459 3.960 -0.081 0.000 0.314 226 G C -1.678 172.721 174.900 -0.834 0.000 1.130 226 G CA -0.311 44.567 45.100 -0.371 0.000 0.864 226 G HN 0.295 nan 8.290 nan 0.000 0.486 227 F N 0.574 119.965 119.950 -0.932 0.000 2.443 227 F HA 0.554 5.032 4.527 -0.082 0.000 0.335 227 F C -0.409 174.696 175.800 -1.159 0.000 1.104 227 F CA -0.381 56.986 58.000 -1.054 0.000 1.013 227 F CB 1.925 39.842 39.000 -1.805 0.000 1.136 227 F HN 0.312 nan 8.300 nan 0.000 0.470 228 Y N -0.026 119.856 120.300 -0.697 0.000 2.499 228 Y HA 0.397 4.898 4.550 -0.082 0.000 0.347 228 Y C 0.156 175.767 175.900 -0.482 0.000 0.987 228 Y CA -1.405 56.281 58.100 -0.691 0.000 1.044 228 Y CB 1.737 39.378 38.460 -1.365 0.000 1.245 228 Y HN 0.428 nan 8.280 nan 0.000 0.461 229 T N 2.411 116.942 114.554 -0.038 0.000 2.888 229 T HA -0.048 4.253 4.350 -0.081 0.000 0.301 229 T C -0.189 174.634 174.700 0.206 0.000 1.001 229 T CA -0.050 62.115 62.100 0.108 0.000 1.147 229 T CB -0.111 68.847 68.868 0.150 0.000 0.931 229 T HN 0.464 nan 8.240 nan 0.000 0.541 230 H N 4.217 123.413 119.070 0.210 0.000 3.109 230 H HA 0.186 4.693 4.556 -0.081 0.000 0.266 230 H C 0.979 176.466 175.328 0.265 0.000 1.334 230 H CA -0.596 55.663 56.048 0.351 0.000 1.456 230 H CB -0.105 29.840 29.762 0.304 0.000 1.587 230 H HN 0.402 nan 8.280 nan 0.000 0.500 231 V N 5.821 126.010 119.914 0.458 0.000 2.287 231 V HA -0.293 3.779 4.120 -0.081 0.000 0.248 231 V C 2.214 178.534 176.094 0.377 0.000 1.053 231 V CA 1.897 64.418 62.300 0.367 0.000 1.027 231 V CB -0.903 31.103 31.823 0.306 0.000 0.646 231 V HN 0.586 nan 8.190 nan 0.000 0.447 232 F N 1.507 121.681 119.950 0.372 0.000 2.126 232 F HA -0.179 4.299 4.527 -0.082 0.000 0.299 232 F C 2.580 178.493 175.800 0.189 0.000 1.096 232 F CA 1.653 59.814 58.000 0.269 0.000 1.255 232 F CB -0.337 38.810 39.000 0.245 0.000 0.997 232 F HN -0.004 nan 8.300 nan 0.000 0.479 233 R N 0.237 120.712 120.500 -0.041 0.000 2.249 233 R HA -0.095 4.197 4.340 -0.081 0.000 0.230 233 R C 1.612 177.807 176.300 -0.175 0.000 1.121 233 R CA 1.183 57.117 56.100 -0.277 0.000 0.997 233 R CB -0.645 29.456 30.300 -0.332 0.000 0.867 233 R HN 0.394 nan 8.270 nan 0.000 0.465 234 L N -0.400 120.799 121.223 -0.040 0.000 2.808 234 L HA 0.170 4.462 4.340 -0.081 0.000 0.246 234 L C 2.024 178.962 176.870 0.114 0.000 1.153 234 L CA -0.091 54.799 54.840 0.085 0.000 0.956 234 L CB 0.108 42.270 42.059 0.172 0.000 1.270 234 L HN -0.068 nan 8.230 nan 0.000 0.528 235 K N 0.928 121.289 120.400 -0.065 0.000 2.074 235 K HA -0.217 4.055 4.320 -0.081 0.000 0.209 235 K C 1.888 178.474 176.600 -0.023 0.000 1.048 235 K CA 1.385 57.646 56.287 -0.043 0.000 0.926 235 K CB 0.259 32.683 32.500 -0.127 0.000 0.713 235 K HN 0.123 nan 8.250 nan 0.000 0.444 236 K N -0.072 120.302 120.400 -0.043 0.000 2.032 236 K HA -0.215 4.056 4.320 -0.081 0.000 0.209 236 K C 1.813 178.446 176.600 0.056 0.000 1.048 236 K CA 1.655 57.936 56.287 -0.009 0.000 0.927 236 K CB -1.070 31.421 32.500 -0.014 0.000 0.712 236 K HN 0.435 nan 8.250 nan 0.000 0.441 237 W N 2.180 123.456 121.300 -0.041 0.000 2.363 237 W HA -0.086 4.524 4.660 -0.082 0.000 0.296 237 W C 1.802 178.276 176.519 -0.074 0.000 1.212 237 W CA 1.122 58.444 57.345 -0.038 0.000 1.260 237 W CB -0.256 29.225 29.460 0.035 0.000 1.131 237 W HN -0.031 nan 8.180 nan 0.000 0.530 238 I N 0.648 121.144 120.570 -0.125 0.000 2.142 238 I HA -0.382 3.739 4.170 -0.081 0.000 0.240 238 I C 2.611 178.443 176.117 -0.476 0.000 1.078 238 I CA 1.957 63.018 61.300 -0.399 0.000 1.343 238 I CB -0.830 37.099 38.000 -0.118 0.000 1.046 238 I HN 0.033 nan 8.210 nan 0.000 0.405 239 Q N 0.506 120.135 119.800 -0.285 0.000 2.030 239 Q HA -0.297 3.994 4.340 -0.081 0.000 0.204 239 Q C 2.219 178.029 176.000 -0.317 0.000 0.986 239 Q CA 2.067 57.713 55.803 -0.261 0.000 0.843 239 Q CB -0.169 28.479 28.738 -0.151 0.000 0.904 239 Q HN 0.311 nan 8.270 nan 0.000 0.420 240 K N 0.045 120.262 120.400 -0.305 0.000 2.001 240 K HA -0.218 4.053 4.320 -0.081 0.000 0.214 240 K C 2.040 178.376 176.600 -0.441 0.000 1.050 240 K CA 1.755 57.853 56.287 -0.316 0.000 0.934 240 K CB -0.552 31.796 32.500 -0.253 0.000 0.718 240 K HN 0.205 nan 8.250 nan 0.000 0.443 241 V N 0.819 120.361 119.914 -0.620 0.000 2.332 241 V HA -0.225 3.847 4.120 -0.081 0.000 0.248 241 V C 1.995 177.758 176.094 -0.551 0.000 1.055 241 V CA 1.980 63.913 62.300 -0.611 0.000 1.038 241 V CB -0.294 31.020 31.823 -0.848 0.000 0.651 241 V HN 0.420 nan 8.190 nan 0.000 0.450 242 I N 1.575 121.721 120.570 -0.706 0.000 2.315 242 I HA -0.182 3.939 4.170 -0.081 0.000 0.248 242 I C 2.365 178.310 176.117 -0.287 0.000 1.117 242 I CA 2.035 62.922 61.300 -0.688 0.000 1.404 242 I CB -0.485 37.021 38.000 -0.823 0.000 1.071 242 I HN 0.600 nan 8.210 nan 0.000 0.419 243 D N 0.224 120.455 120.400 -0.282 0.000 2.149 243 D HA -0.291 4.300 4.640 -0.081 0.000 0.201 243 D C 1.988 178.166 176.300 -0.204 0.000 0.972 243 D CA 0.923 54.810 54.000 -0.188 0.000 0.835 243 D CB -0.723 39.983 40.800 -0.156 0.000 0.966 243 D HN 0.435 nan 8.370 nan 0.000 0.476 244 Q N -0.812 118.768 119.800 -0.365 0.000 2.435 244 Q HA -0.031 4.260 4.340 -0.081 0.000 0.207 244 Q C 0.145 175.796 176.000 -0.582 0.000 0.956 244 Q CA 0.686 56.152 55.803 -0.562 0.000 0.917 244 Q CB -0.019 28.202 28.738 -0.863 0.000 0.997 244 Q HN 0.343 nan 8.270 nan 0.000 0.497 245 F N -1.812 118.131 119.950 -0.012 0.000 2.899 245 F HA 0.466 4.945 4.527 -0.081 0.000 0.337 245 F C 0.884 176.804 175.800 0.200 0.000 1.129 245 F CA 0.085 58.141 58.000 0.093 0.000 1.128 245 F CB 1.488 40.551 39.000 0.106 0.000 1.154 245 F HN 0.168 nan 8.300 nan 0.000 0.531 246 G N 0.456 109.443 108.800 0.312 0.000 1.701 246 G HA2 0.212 4.124 3.960 -0.081 0.000 0.057 246 G HA3 0.212 4.124 3.960 -0.081 0.000 0.057 246 G C -0.229 174.880 174.900 0.348 0.000 1.314 246 G CA 0.159 45.451 45.100 0.320 0.000 1.162 246 G HN 0.415 nan 8.290 nan 0.000 0.358 247 E N 0.000 120.648 120.200 0.747 0.000 2.725 247 E HA 0.000 4.301 4.350 -0.081 0.000 0.291 247 E CA 0.000 56.860 56.400 0.766 0.000 0.976 247 E CB 0.000 29.833 29.700 0.222 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440