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 1nzq_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 ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 0.000 176.149 176.117 0.053 0.000 1.063 16 I CA 0.000 61.332 61.300 0.054 0.000 1.566 16 I CB 0.000 38.015 38.000 0.024 0.000 1.214 17 V N 5.543 125.494 119.914 0.062 0.000 2.483 17 V HA 0.498 4.620 4.120 0.003 0.000 0.295 17 V C 0.684 176.813 176.094 0.058 0.000 1.035 17 V CA -0.363 61.970 62.300 0.056 0.000 0.896 17 V CB 1.568 33.425 31.823 0.056 0.000 0.986 17 V HN 0.856 nan 8.190 nan 0.000 0.447 18 E N 1.556 121.783 120.200 0.045 0.000 2.637 18 E HA -0.181 4.170 4.350 0.003 0.000 0.265 18 E C 0.494 177.122 176.600 0.045 0.000 1.073 18 E CA 1.022 57.447 56.400 0.041 0.000 0.778 18 E CB -1.140 28.587 29.700 0.046 0.000 1.362 18 E HN 0.997 nan 8.360 nan 0.000 0.413 19 G N -0.275 108.548 108.800 0.038 0.000 2.828 19 G HA2 0.734 4.696 3.960 0.003 0.000 0.244 19 G HA3 0.734 4.696 3.960 0.003 0.000 0.244 19 G C -0.123 174.787 174.900 0.018 0.000 1.365 19 G CA 0.356 45.475 45.100 0.032 0.000 1.041 19 G HN 0.363 nan 8.290 nan 0.000 0.560 20 S N -1.250 114.454 115.700 0.007 0.000 2.638 20 S HA 0.483 4.954 4.470 0.003 0.000 0.274 20 S C -1.709 172.887 174.600 -0.007 0.000 1.157 20 S CA -0.890 57.313 58.200 0.005 0.000 0.826 20 S CB 1.880 65.087 63.200 0.011 0.000 1.139 20 S HN 0.374 nan 8.310 nan 0.000 0.474 21 D N 1.621 122.023 120.400 0.002 0.000 2.488 21 D HA 0.485 5.126 4.640 0.003 0.000 0.238 21 D C 0.507 176.820 176.300 0.020 0.000 1.138 21 D CA 0.483 54.486 54.000 0.006 0.000 0.873 21 D CB 0.704 41.524 40.800 0.034 0.000 1.183 21 D HN 0.859 nan 8.370 nan 0.000 0.458 22 A N 2.692 125.525 122.820 0.022 0.000 2.351 22 A HA 0.347 4.668 4.320 0.003 0.000 0.257 22 A C 0.600 178.247 177.584 0.106 0.000 1.087 22 A CA -0.627 51.425 52.037 0.025 0.000 0.798 22 A CB 0.335 19.318 19.000 -0.029 0.000 1.033 22 A HN 0.592 nan 8.150 nan 0.000 0.488 23 E N 1.527 121.734 120.200 0.013 0.000 2.280 23 E HA 0.421 4.773 4.350 0.003 0.000 0.264 23 E C -0.611 175.928 176.600 -0.102 0.000 1.064 23 E CA -0.866 55.519 56.400 -0.025 0.000 0.900 23 E CB 0.537 30.213 29.700 -0.039 0.000 1.123 23 E HN 0.406 nan 8.360 nan 0.000 0.418 24 I N 1.231 121.686 120.570 -0.190 0.000 2.683 24 I HA 0.021 4.192 4.170 0.003 0.000 0.286 24 I C 1.528 177.584 176.117 -0.103 0.000 1.175 24 I CA 1.334 62.513 61.300 -0.202 0.000 1.429 24 I CB -0.556 37.353 38.000 -0.151 0.000 1.371 24 I HN 1.037 nan 8.210 nan 0.000 0.569 25 G N 5.203 113.963 108.800 -0.066 0.000 2.168 25 G HA2 -0.367 3.595 3.960 0.003 0.000 0.263 25 G HA3 -0.367 3.595 3.960 0.003 0.000 0.263 25 G C 0.989 175.727 174.900 -0.269 0.000 0.977 25 G CA 0.690 45.701 45.100 -0.148 0.000 0.659 25 G HN 0.643 nan 8.290 nan 0.000 0.533 26 M N 0.099 119.545 119.600 -0.256 0.000 2.229 26 M HA 0.130 4.611 4.480 0.003 0.000 0.264 26 M C 0.903 176.841 176.300 -0.603 0.000 1.063 26 M CA 2.084 57.183 55.300 -0.335 0.000 1.114 26 M CB 0.205 32.671 32.600 -0.223 0.000 1.387 26 M HN 0.173 nan 8.290 nan 0.000 0.420 27 S N 0.837 116.136 115.700 -0.667 0.000 2.235 27 S HA 0.281 4.753 4.470 0.003 0.000 0.152 27 S C -2.006 171.920 174.600 -1.122 0.000 1.649 27 S CA -0.991 56.525 58.200 -1.141 0.000 1.277 27 S CB 0.830 63.631 63.200 -0.665 0.000 1.299 27 S HN 0.315 nan 8.310 nan 0.000 0.388 28 P HA -0.060 nan 4.420 nan 0.000 0.234 28 P C 0.394 177.506 177.300 -0.313 0.000 1.162 28 P CA 0.763 63.554 63.100 -0.514 0.000 0.759 28 P CB -0.311 31.183 31.700 -0.343 0.000 0.813 29 W N -1.406 119.877 121.300 -0.028 0.000 3.127 29 W HA 0.460 5.122 4.660 0.003 0.000 0.344 29 W C 0.493 177.033 176.519 0.034 0.000 1.151 29 W CA -0.757 56.583 57.345 -0.009 0.000 1.765 29 W CB -1.317 28.121 29.460 -0.037 0.000 1.085 29 W HN -0.199 nan 8.180 nan 0.000 0.596 30 Q N 2.413 122.215 119.800 0.003 0.000 2.311 30 Q HA 0.325 4.667 4.340 0.003 0.000 0.272 30 Q C -0.728 175.408 176.000 0.227 0.000 1.012 30 Q CA 0.282 56.154 55.803 0.115 0.000 0.891 30 Q CB 0.945 29.638 28.738 -0.075 0.000 1.201 30 Q HN 0.127 nan 8.270 nan 0.000 0.391 31 V N 5.544 125.629 119.914 0.285 0.000 2.680 31 V HA 0.472 4.594 4.120 0.003 0.000 0.309 31 V C -0.378 175.943 176.094 0.379 0.000 1.052 31 V CA -0.895 61.581 62.300 0.294 0.000 0.908 31 V CB 1.895 33.856 31.823 0.230 0.000 1.001 31 V HN 0.947 nan 8.190 nan 0.000 0.431 32 M N 4.254 124.028 119.600 0.289 0.000 2.205 32 M HA 0.577 5.059 4.480 0.003 0.000 0.344 32 M C -1.794 174.615 176.300 0.182 0.000 1.085 32 M CA -0.802 54.633 55.300 0.225 0.000 1.001 32 M CB 1.302 33.835 32.600 -0.112 0.000 1.626 32 M HN 0.507 nan 8.290 nan 0.000 0.442 33 L N 5.895 127.238 121.223 0.199 0.000 2.260 33 L HA 0.444 4.786 4.340 0.003 0.000 0.289 33 L C -1.385 175.608 176.870 0.205 0.000 1.057 33 L CA 0.417 55.358 54.840 0.168 0.000 0.811 33 L CB 0.640 42.773 42.059 0.124 0.000 1.184 33 L HN 0.588 nan 8.230 nan 0.000 0.429 34 F N 4.174 124.128 119.950 0.006 0.000 2.482 34 F HA 0.548 5.076 4.527 0.002 0.000 0.331 34 F C 0.632 176.428 175.800 -0.007 0.000 1.115 34 F CA -0.595 57.398 58.000 -0.012 0.000 0.955 34 F CB 1.197 40.180 39.000 -0.029 0.000 1.136 34 F HN 0.483 nan 8.300 nan 0.000 0.452 35 R N 1.506 121.737 120.500 -0.448 0.000 2.650 35 R HA 0.350 4.691 4.340 0.003 0.000 0.232 35 R C -0.295 175.859 176.300 -0.244 0.000 1.247 35 R CA -0.449 55.479 56.100 -0.287 0.000 1.061 35 R CB 0.607 30.729 30.300 -0.298 0.000 1.279 35 R HN 0.608 nan 8.270 nan 0.000 0.549 36 S N 1.567 117.224 115.700 -0.072 0.000 2.488 36 S HA 0.212 4.684 4.470 0.003 0.000 0.278 36 S C -1.963 172.591 174.600 -0.076 0.000 1.259 36 S CA -1.447 56.714 58.200 -0.066 0.000 1.061 36 S CB 0.439 63.617 63.200 -0.037 0.000 0.910 36 S HN 0.367 nan 8.310 nan 0.000 0.491 37 P HA 0.143 nan 4.420 nan 0.000 0.275 37 P C -0.997 176.205 177.300 -0.164 0.000 1.228 37 P CA -0.466 62.580 63.100 -0.091 0.000 0.786 37 P CB 0.441 32.097 31.700 -0.073 0.000 0.927 38 Q N 1.838 121.557 119.800 -0.135 0.000 2.276 38 Q HA 0.101 4.443 4.340 0.003 0.000 0.267 38 Q C 0.240 175.981 176.000 -0.432 0.000 1.135 38 Q CA 0.576 56.229 55.803 -0.250 0.000 0.910 38 Q CB 0.062 28.882 28.738 0.137 0.000 1.271 38 Q HN 0.500 nan 8.270 nan 0.000 0.417 39 E N 1.347 120.968 120.200 -0.965 0.000 2.407 39 E HA 0.365 4.716 4.350 0.003 0.000 0.279 39 E C -1.410 174.740 176.600 -0.749 0.000 1.012 39 E CA -1.127 54.900 56.400 -0.622 0.000 0.800 39 E CB 0.777 30.317 29.700 -0.267 0.000 1.276 39 E HN 0.250 nan 8.360 nan 0.000 0.452 40 L N 1.893 123.013 121.223 -0.172 0.000 2.455 40 L HA 0.150 4.492 4.340 0.003 0.000 0.272 40 L C -0.356 176.499 176.870 -0.024 0.000 1.174 40 L CA 0.091 54.953 54.840 0.036 0.000 0.869 40 L CB 0.821 42.954 42.059 0.122 0.000 1.130 40 L HN 0.845 nan 8.230 nan 0.000 0.474 41 L N 4.240 125.471 121.223 0.013 0.000 2.445 41 L HA 0.388 4.730 4.340 0.003 0.000 0.207 41 L C 0.151 177.066 176.870 0.075 0.000 1.053 41 L CA 0.827 55.675 54.840 0.014 0.000 0.841 41 L CB 0.484 42.535 42.059 -0.013 0.000 1.074 41 L HN 0.796 nan 8.230 nan 0.000 0.479 42 c N -2.896 115.776 118.600 0.119 0.000 3.259 42 c HA 0.663 5.235 4.570 0.003 0.000 0.344 42 c C 0.277 174.493 174.090 0.211 0.000 1.401 42 c CA -0.779 55.636 56.329 0.143 0.000 1.219 42 c CB 0.880 43.437 42.510 0.078 0.000 1.521 42 c HN 0.425 nan 8.230 nan 0.000 0.455 43 G N -0.054 108.877 108.800 0.218 0.000 2.552 43 G HA2 0.945 4.907 3.960 0.003 0.000 0.318 43 G HA3 0.945 4.907 3.960 0.003 0.000 0.318 43 G C -0.662 174.362 174.900 0.208 0.000 1.240 43 G CA 0.365 45.627 45.100 0.270 0.000 1.002 43 G HN 1.764 nan 8.290 nan 0.000 0.493 44 A N -1.119 121.835 122.820 0.222 0.000 2.438 44 A HA 0.828 5.149 4.320 0.003 0.000 0.301 44 A C -0.524 177.195 177.584 0.225 0.000 1.101 44 A CA 0.238 52.395 52.037 0.199 0.000 0.621 44 A CB 0.842 19.953 19.000 0.185 0.000 1.350 44 A HN 2.210 nan 8.150 nan 0.000 0.496 45 S N -0.688 115.144 115.700 0.220 0.000 2.546 45 S HA 0.660 5.132 4.470 0.003 0.000 0.274 45 S C -1.321 173.417 174.600 0.229 0.000 1.121 45 S CA -0.527 57.822 58.200 0.248 0.000 0.887 45 S CB 1.442 64.770 63.200 0.215 0.000 1.094 45 S HN 1.935 nan 8.310 nan 0.000 0.474 46 L N 3.811 125.186 121.223 0.254 0.000 2.278 46 L HA 0.537 4.879 4.340 0.003 0.000 0.287 46 L C 0.600 177.570 176.870 0.167 0.000 1.072 46 L CA -0.366 54.605 54.840 0.218 0.000 0.819 46 L CB 0.364 42.550 42.059 0.213 0.000 1.176 46 L HN 0.845 nan 8.230 nan 0.000 0.435 47 I N 1.294 121.964 120.570 0.167 0.000 4.018 47 I HA 0.395 4.566 4.170 0.003 0.000 0.337 47 I C 0.316 176.509 176.117 0.127 0.000 1.327 47 I CA 0.267 61.632 61.300 0.109 0.000 1.100 47 I CB -0.148 37.916 38.000 0.106 0.000 1.025 47 I HN 0.614 nan 8.210 nan 0.000 0.396 48 S N 0.484 116.309 115.700 0.209 0.000 2.669 48 S HA 0.111 4.582 4.470 0.003 0.000 0.266 48 S C -0.126 174.697 174.600 0.373 0.000 1.149 48 S CA -0.049 58.318 58.200 0.277 0.000 0.842 48 S CB 0.707 64.085 63.200 0.297 0.000 1.160 48 S HN 0.302 nan 8.310 nan 0.000 0.487 49 D N -0.123 120.502 120.400 0.374 0.000 2.363 49 D HA 0.058 4.699 4.640 0.003 0.000 0.226 49 D C 0.997 177.359 176.300 0.103 0.000 1.020 49 D CA 0.257 54.389 54.000 0.221 0.000 0.892 49 D CB -0.189 40.564 40.800 -0.077 0.000 0.900 49 D HN 0.589 nan 8.370 nan 0.000 0.531 50 R N -1.899 118.665 120.500 0.108 0.000 2.555 50 R HA 0.212 4.553 4.340 0.003 0.000 0.312 50 R C -0.584 175.559 176.300 -0.262 0.000 0.938 50 R CA -0.385 55.653 56.100 -0.105 0.000 1.112 50 R CB 0.510 30.688 30.300 -0.203 0.000 1.535 50 R HN 0.001 nan 8.270 nan 0.000 0.525 51 W N 0.702 122.055 121.300 0.089 0.000 2.702 51 W HA 0.559 5.221 4.660 0.002 0.000 0.331 51 W C -0.607 175.972 176.519 0.100 0.000 1.049 51 W CA -0.749 56.645 57.345 0.082 0.000 1.230 51 W CB 1.795 31.286 29.460 0.051 0.000 1.408 51 W HN -0.350 nan 8.180 nan 0.000 0.492 52 V N 4.493 124.627 119.914 0.367 0.000 2.604 52 V HA 0.449 4.571 4.120 0.003 0.000 0.305 52 V C -0.909 175.353 176.094 0.281 0.000 1.043 52 V CA -1.062 61.402 62.300 0.274 0.000 0.888 52 V CB 1.661 33.606 31.823 0.204 0.000 0.995 52 V HN 0.365 nan 8.190 nan 0.000 0.429 53 L N 4.375 125.740 121.223 0.236 0.000 2.317 53 L HA 0.889 5.231 4.340 0.003 0.000 0.281 53 L C -0.031 176.953 176.870 0.190 0.000 1.024 53 L CA 0.917 55.888 54.840 0.219 0.000 0.810 53 L CB 1.907 44.082 42.059 0.195 0.000 1.240 53 L HN 0.867 nan 8.230 nan 0.000 0.427 54 T N 2.692 117.349 114.554 0.170 0.000 2.665 54 T HA 0.788 5.139 4.350 0.003 0.000 0.303 54 T C -1.450 173.288 174.700 0.064 0.000 1.334 54 T CA -0.030 62.140 62.100 0.116 0.000 1.011 54 T CB 1.015 69.939 68.868 0.094 0.000 1.573 54 T HN 0.851 nan 8.240 nan 0.000 0.492 55 A N 0.553 123.352 122.820 -0.034 0.000 2.310 55 A HA 0.743 5.064 4.320 0.003 0.000 0.299 55 A C 1.476 178.921 177.584 -0.232 0.000 1.147 55 A CA 0.266 52.224 52.037 -0.131 0.000 0.818 55 A CB 0.370 19.214 19.000 -0.261 0.000 1.096 55 A HN 1.230 nan 8.150 nan 0.000 0.495 56 A N 1.124 123.775 122.820 -0.281 0.000 1.972 56 A HA -0.150 4.171 4.320 0.003 0.000 0.219 56 A C 1.735 179.100 177.584 -0.364 0.000 1.169 56 A CA 1.725 53.485 52.037 -0.462 0.000 0.635 56 A CB -1.009 17.349 19.000 -1.071 0.000 0.810 56 A HN 1.082 nan 8.150 nan 0.000 0.446 57 H N -1.945 117.036 119.070 -0.149 0.000 2.561 57 H HA -0.038 4.520 4.556 0.002 0.000 0.278 57 H C 1.634 176.991 175.328 0.049 0.000 1.014 57 H CA 1.185 57.279 56.048 0.078 0.000 1.211 57 H CB -0.700 29.174 29.762 0.187 0.000 1.365 57 H HN 0.427 nan 8.280 nan 0.000 0.594 58 c N 1.040 119.469 118.600 -0.284 0.000 2.464 58 c HA 0.225 4.797 4.570 0.003 0.000 0.278 58 c C 1.461 175.527 174.090 -0.041 0.000 1.375 58 c CA -0.179 56.066 56.329 -0.139 0.000 1.761 58 c CB -0.562 41.857 42.510 -0.153 0.000 1.944 58 c HN 0.352 nan 8.230 nan 0.000 0.509 59 L N 0.230 121.425 121.223 -0.046 0.000 2.331 59 L HA 0.475 4.817 4.340 0.003 0.000 0.268 59 L C 0.636 177.501 176.870 -0.008 0.000 1.015 59 L CA -0.164 54.664 54.840 -0.020 0.000 0.807 59 L CB 1.115 43.164 42.059 -0.018 0.000 1.293 59 L HN 0.110 nan 8.230 nan 0.000 0.451 60 T N -3.653 110.883 114.554 -0.030 0.000 2.923 60 T HA 0.279 4.631 4.350 0.003 0.000 0.281 60 T C 0.730 175.411 174.700 -0.030 0.000 0.995 60 T CA -0.641 61.439 62.100 -0.034 0.000 0.985 60 T CB 1.513 70.359 68.868 -0.036 0.000 1.114 60 T HN 0.528 nan 8.240 nan 0.000 0.548 61 E N 0.690 120.866 120.200 -0.039 0.000 2.114 61 E HA -0.141 4.211 4.350 0.003 0.000 0.199 61 E C 1.637 178.224 176.600 -0.022 0.000 1.008 61 E CA 1.734 58.114 56.400 -0.034 0.000 0.810 61 E CB -0.496 29.174 29.700 -0.049 0.000 0.739 61 E HN 0.683 nan 8.360 nan 0.000 0.456 62 N N 0.362 119.048 118.700 -0.024 0.000 2.461 62 N HA -0.029 4.713 4.740 0.003 0.000 0.188 62 N C 0.198 175.699 175.510 -0.015 0.000 1.134 62 N CA 0.450 53.490 53.050 -0.017 0.000 0.878 62 N CB 0.365 38.840 38.487 -0.019 0.000 0.972 62 N HN 0.129 nan 8.380 nan 0.000 0.456 63 D N -0.297 120.093 120.400 -0.017 0.000 2.354 63 D HA 0.119 4.760 4.640 0.003 0.000 0.209 63 D C 0.288 176.578 176.300 -0.016 0.000 1.015 63 D CA 0.442 54.429 54.000 -0.021 0.000 0.867 63 D CB 0.845 41.628 40.800 -0.029 0.000 0.933 63 D HN 0.235 nan 8.370 nan 0.000 0.520 64 L N 0.157 121.379 121.223 -0.000 0.000 2.301 64 L HA 0.560 4.902 4.340 0.003 0.000 0.264 64 L C -0.437 176.463 176.870 0.048 0.000 1.016 64 L CA -0.907 53.946 54.840 0.021 0.000 0.821 64 L CB 2.292 44.365 42.059 0.024 0.000 1.346 64 L HN -0.308 nan 8.230 nan 0.000 0.429 65 L N 0.687 121.965 121.223 0.092 0.000 2.350 65 L HA 0.662 5.003 4.340 0.003 0.000 0.260 65 L C -1.075 175.869 176.870 0.124 0.000 1.015 65 L CA -0.954 53.950 54.840 0.107 0.000 0.821 65 L CB 2.813 44.958 42.059 0.145 0.000 1.370 65 L HN 0.214 nan 8.230 nan 0.000 0.416 66 V N 1.932 121.902 119.914 0.094 0.000 2.459 66 V HA 0.503 4.624 4.120 0.003 0.000 0.295 66 V C -0.440 175.697 176.094 0.073 0.000 1.029 66 V CA -0.556 61.802 62.300 0.096 0.000 0.874 66 V CB 1.919 33.794 31.823 0.087 0.000 0.985 66 V HN 0.658 nan 8.190 nan 0.000 0.438 67 R N 5.597 126.134 120.500 0.062 0.000 2.388 67 R HA 0.650 4.992 4.340 0.003 0.000 0.314 67 R C -1.180 175.148 176.300 0.047 0.000 0.959 67 R CA -0.425 55.679 56.100 0.006 0.000 0.851 67 R CB 1.676 31.910 30.300 -0.110 0.000 1.168 67 R HN 0.591 nan 8.270 nan 0.000 0.472 68 I N 0.404 121.011 120.570 0.062 0.000 2.525 68 I HA 0.459 4.631 4.170 0.003 0.000 0.301 68 I C 1.116 177.281 176.117 0.080 0.000 0.992 68 I CA -0.570 60.791 61.300 0.102 0.000 1.162 68 I CB 1.950 40.026 38.000 0.127 0.000 1.332 68 I HN 0.857 nan 8.210 nan 0.000 0.458 69 G N 3.089 111.953 108.800 0.107 0.000 2.141 69 G HA2 -0.218 3.744 3.960 0.003 0.000 0.242 69 G HA3 -0.218 3.744 3.960 0.003 0.000 0.242 69 G C 0.132 175.065 174.900 0.054 0.000 0.982 69 G CA -0.325 44.833 45.100 0.097 0.000 0.662 69 G HN 0.611 nan 8.290 nan 0.000 0.527 70 K N -1.207 119.256 120.400 0.105 0.000 2.126 70 K HA 0.580 4.901 4.320 0.003 0.000 0.257 70 K C 0.767 177.558 176.600 0.318 0.000 1.007 70 K CA -0.124 56.233 56.287 0.117 0.000 0.928 70 K CB 1.062 33.559 32.500 -0.006 0.000 1.013 70 K HN 0.331 nan 8.250 nan 0.000 0.473 71 H N -0.623 118.533 119.070 0.143 0.000 1.855 71 H HA 0.117 4.675 4.556 0.003 0.000 0.178 71 H C 0.055 175.545 175.328 0.270 0.000 0.923 71 H CA 0.208 56.371 56.048 0.192 0.000 0.993 71 H CB 0.311 30.091 29.762 0.031 0.000 1.078 71 H HN 0.460 nan 8.280 nan 0.000 0.349 72 S N 0.672 116.405 115.700 0.055 0.000 2.564 72 S HA 0.110 4.582 4.470 0.003 0.000 0.278 72 S C 1.459 175.959 174.600 -0.167 0.000 1.333 72 S CA -0.128 58.041 58.200 -0.053 0.000 1.048 72 S CB 0.866 64.034 63.200 -0.053 0.000 0.900 72 S HN 0.558 nan 8.310 nan 0.000 0.505 73 R N 1.852 122.242 120.500 -0.184 0.000 2.075 73 R HA -0.038 4.304 4.340 0.003 0.000 0.226 73 R C 1.833 177.935 176.300 -0.331 0.000 1.114 73 R CA 1.944 57.774 56.100 -0.450 0.000 0.972 73 R CB -0.655 29.555 30.300 -0.151 0.000 0.869 73 R HN 0.811 nan 8.270 nan 0.000 0.437 74 T N -1.550 112.905 114.554 -0.166 0.000 3.014 74 T HA 0.278 4.629 4.350 0.003 0.000 0.250 74 T C 0.477 175.114 174.700 -0.104 0.000 1.060 74 T CA -0.571 61.463 62.100 -0.110 0.000 1.040 74 T CB 0.154 68.999 68.868 -0.037 0.000 0.971 74 T HN -0.039 nan 8.240 nan 0.000 0.497 75 R N 1.073 121.510 120.500 -0.105 0.000 2.531 75 R HA 0.469 4.810 4.340 0.003 0.000 0.273 75 R C -0.201 176.045 176.300 -0.090 0.000 1.070 75 R CA -0.955 55.103 56.100 -0.070 0.000 1.112 75 R CB 0.131 30.395 30.300 -0.060 0.000 1.049 75 R HN 0.376 nan 8.270 nan 0.000 0.508 76 Y N 1.198 121.416 120.300 -0.137 0.000 2.576 76 Y HA 0.457 5.008 4.550 0.002 0.000 0.406 76 Y C -0.080 175.750 175.900 -0.117 0.000 1.381 76 Y CA -0.698 57.312 58.100 -0.150 0.000 1.763 76 Y CB 0.800 39.185 38.460 -0.125 0.000 1.736 76 Y HN 0.554 nan 8.280 nan 0.000 0.634 77 R N 0.975 121.125 120.500 -0.583 0.000 2.563 77 R HA 0.219 4.561 4.340 0.003 0.000 0.262 77 R C -0.780 175.389 176.300 -0.219 0.000 1.128 77 R CA 0.208 56.086 56.100 -0.370 0.000 0.969 77 R CB 0.413 30.680 30.300 -0.054 0.000 1.251 77 R HN 0.977 nan 8.270 nan 0.000 0.442 78 N N 2.009 120.620 118.700 -0.149 0.000 2.936 78 N HA -0.255 4.486 4.740 0.003 0.000 0.236 78 N C 0.473 175.916 175.510 -0.111 0.000 0.930 78 N CA 1.468 54.466 53.050 -0.085 0.000 0.966 78 N CB -0.643 37.812 38.487 -0.054 0.000 1.090 78 N HN 0.532 nan 8.380 nan 0.000 0.592 79 I N 0.453 120.899 120.570 -0.207 0.000 3.345 79 I HA 0.010 4.181 4.170 0.003 0.000 0.258 79 I C 1.139 177.148 176.117 -0.180 0.000 1.134 79 I CA 0.024 61.171 61.300 -0.255 0.000 1.457 79 I CB 0.092 37.826 38.000 -0.443 0.000 1.425 79 I HN 0.165 nan 8.210 nan 0.000 0.461 80 E N 2.467 122.528 120.200 -0.231 0.000 2.345 80 E HA 0.320 4.672 4.350 0.003 0.000 0.259 80 E C -0.754 175.792 176.600 -0.091 0.000 1.117 80 E CA -0.529 55.779 56.400 -0.154 0.000 0.913 80 E CB 1.119 30.689 29.700 -0.217 0.000 1.057 80 E HN -0.114 nan 8.360 nan 0.000 0.432 81 K N 1.656 122.044 120.400 -0.019 0.000 2.426 81 K HA 0.441 4.763 4.320 0.003 0.000 0.254 81 K C -1.190 175.430 176.600 0.034 0.000 0.936 81 K CA -0.450 55.851 56.287 0.023 0.000 0.801 81 K CB 1.569 34.100 32.500 0.052 0.000 1.139 81 K HN 0.516 nan 8.250 nan 0.000 0.424 82 I N 1.817 122.417 120.570 0.050 0.000 2.321 82 I HA 0.333 4.504 4.170 0.003 0.000 0.291 82 I C -0.032 176.111 176.117 0.043 0.000 0.998 82 I CA -0.586 60.743 61.300 0.048 0.000 1.227 82 I CB 1.749 39.786 38.000 0.063 0.000 1.368 82 I HN 0.428 nan 8.210 nan 0.000 0.466 83 S N 7.089 122.814 115.700 0.042 0.000 2.566 83 S HA 0.734 5.205 4.470 0.003 0.000 0.298 83 S C -0.585 174.032 174.600 0.028 0.000 1.083 83 S CA -0.774 57.445 58.200 0.031 0.000 0.978 83 S CB 1.496 64.715 63.200 0.031 0.000 1.073 83 S HN 0.506 nan 8.310 nan 0.000 0.491 84 M N 3.165 122.772 119.600 0.011 0.000 2.478 84 M HA 0.473 4.955 4.480 0.003 0.000 0.327 84 M C -0.904 175.390 176.300 -0.011 0.000 1.187 84 M CA -0.649 54.654 55.300 0.005 0.000 1.022 84 M CB 1.345 33.943 32.600 -0.002 0.000 1.629 84 M HN 0.451 nan 8.290 nan 0.000 0.461 85 L N 1.225 122.441 121.223 -0.011 0.000 2.326 85 L HA 0.254 4.595 4.340 0.003 0.000 0.278 85 L C 1.098 177.939 176.870 -0.048 0.000 1.092 85 L CA -0.038 54.785 54.840 -0.029 0.000 0.810 85 L CB 0.922 42.973 42.059 -0.013 0.000 1.153 85 L HN 0.859 nan 8.230 nan 0.000 0.439 86 E N 1.686 121.842 120.200 -0.075 0.000 2.201 86 E HA 0.034 4.386 4.350 0.003 0.000 0.193 86 E C -0.120 176.429 176.600 -0.085 0.000 0.957 86 E CA 0.439 56.793 56.400 -0.077 0.000 0.858 86 E CB 0.747 30.390 29.700 -0.096 0.000 0.816 86 E HN 0.418 nan 8.360 nan 0.000 0.475 87 K N 0.161 120.506 120.400 -0.092 0.000 2.572 87 K HA 0.396 4.718 4.320 0.003 0.000 0.263 87 K C -1.840 174.687 176.600 -0.122 0.000 0.932 87 K CA -0.333 55.862 56.287 -0.153 0.000 0.838 87 K CB 1.312 33.698 32.500 -0.191 0.000 1.366 87 K HN 0.001 nan 8.250 nan 0.000 0.425 88 I N 3.623 124.045 120.570 -0.246 0.000 2.493 88 I HA 0.445 4.617 4.170 0.003 0.000 0.298 88 I C -0.911 175.034 176.117 -0.286 0.000 0.998 88 I CA -1.033 60.211 61.300 -0.093 0.000 1.137 88 I CB 1.353 39.330 38.000 -0.038 0.000 1.310 88 I HN 0.518 nan 8.210 nan 0.000 0.445 89 Y N 5.620 126.023 120.300 0.172 0.000 2.349 89 Y HA 0.431 4.982 4.550 0.003 0.000 0.324 89 Y C -0.223 175.898 175.900 0.368 0.000 1.005 89 Y CA -0.816 57.430 58.100 0.243 0.000 1.240 89 Y CB 1.141 39.747 38.460 0.242 0.000 1.117 89 Y HN 0.202 nan 8.280 nan 0.000 0.463 90 I N 3.052 123.835 120.570 0.355 0.000 2.440 90 I HA 0.107 4.278 4.170 0.003 0.000 0.294 90 I C 0.721 176.943 176.117 0.176 0.000 0.995 90 I CA -0.601 60.830 61.300 0.218 0.000 1.306 90 I CB 0.767 38.847 38.000 0.134 0.000 1.407 90 I HN 0.655 nan 8.210 nan 0.000 0.501 91 H N 8.578 127.473 119.070 -0.292 0.000 3.070 91 H HA 0.038 4.596 4.556 0.003 0.000 0.313 91 H C -1.490 173.732 175.328 -0.176 0.000 0.997 91 H CA -0.862 54.770 56.048 -0.694 0.000 1.438 91 H CB 1.266 30.474 29.762 -0.923 0.000 1.455 91 H HN 0.335 nan 8.280 nan 0.000 0.575 92 P HA -0.156 nan 4.420 nan 0.000 0.218 92 P C 0.364 177.766 177.300 0.169 0.000 1.146 92 P CA 1.371 64.505 63.100 0.056 0.000 0.813 92 P CB 0.254 31.953 31.700 -0.001 0.000 0.778 93 R N -1.346 119.369 120.500 0.359 0.000 2.694 93 R HA 0.136 4.478 4.340 0.003 0.000 0.334 93 R C 0.104 176.478 176.300 0.124 0.000 1.143 93 R CA -0.719 55.501 56.100 0.199 0.000 1.073 93 R CB -0.445 29.947 30.300 0.152 0.000 1.366 93 R HN 0.140 nan 8.270 nan 0.000 0.577 94 Y N 2.216 122.547 120.300 0.052 0.000 2.605 94 Y HA 0.012 4.564 4.550 0.002 0.000 0.336 94 Y C 0.025 175.924 175.900 -0.002 0.000 1.111 94 Y CA -0.841 57.267 58.100 0.014 0.000 1.422 94 Y CB 0.082 38.605 38.460 0.105 0.000 1.193 94 Y HN -0.051 nan 8.280 nan 0.000 0.526 95 N N 8.582 127.120 118.700 -0.270 0.000 2.868 95 N HA 0.007 4.749 4.740 0.003 0.000 0.252 95 N C -0.200 174.932 175.510 -0.631 0.000 1.130 95 N CA -0.457 52.300 53.050 -0.488 0.000 1.026 95 N CB -0.187 38.119 38.487 -0.302 0.000 1.335 95 N HN 0.837 nan 8.380 nan 0.000 0.516 96 W N 3.339 124.138 121.300 -0.836 0.000 2.423 96 W HA 0.172 4.834 4.660 0.003 0.000 0.447 96 W C 0.871 177.190 176.519 -0.333 0.000 0.711 96 W CA -0.627 56.334 57.345 -0.640 0.000 2.283 96 W CB -0.833 28.241 29.460 -0.643 0.000 0.914 96 W HN 0.497 nan 8.180 nan 0.000 0.641 97 E N 3.134 123.117 120.200 -0.361 0.000 2.239 97 E HA -0.372 3.980 4.350 0.003 0.000 0.240 97 E C 1.106 177.521 176.600 -0.308 0.000 1.079 97 E CA 3.188 59.417 56.400 -0.285 0.000 0.991 97 E CB -0.204 29.342 29.700 -0.258 0.000 0.863 97 E HN 0.459 nan 8.360 nan 0.000 0.491 98 N N -1.038 117.469 118.700 -0.321 0.000 2.184 98 N HA 0.052 4.794 4.740 0.003 0.000 0.234 98 N C 0.015 175.292 175.510 -0.388 0.000 1.282 98 N CA 0.061 52.858 53.050 -0.422 0.000 0.877 98 N CB 0.674 38.964 38.487 -0.329 0.000 1.184 98 N HN 0.226 nan 8.380 nan 0.000 0.510 99 L N 0.568 121.651 121.223 -0.234 0.000 4.040 99 L HA -0.205 4.137 4.340 0.003 0.000 0.410 99 L C -0.564 176.368 176.870 0.103 0.000 1.187 99 L CA 0.242 55.077 54.840 -0.008 0.000 0.956 99 L CB -2.243 39.806 42.059 -0.016 0.000 2.022 99 L HN 0.419 nan 8.230 nan 0.000 0.897 100 D N 1.120 121.520 120.400 0.001 0.000 2.455 100 D HA 0.237 4.879 4.640 0.003 0.000 0.241 100 D C 0.891 177.220 176.300 0.048 0.000 1.138 100 D CA 0.525 54.537 54.000 0.021 0.000 0.877 100 D CB 0.358 41.126 40.800 -0.053 0.000 1.187 100 D HN 0.270 nan 8.370 nan 0.000 0.451 101 R N 1.684 122.181 120.500 -0.005 0.000 3.332 101 R HA -0.207 4.135 4.340 0.003 0.000 0.263 101 R C -0.806 175.485 176.300 -0.016 0.000 1.053 101 R CA 0.470 56.484 56.100 -0.144 0.000 0.705 101 R CB -1.692 28.330 30.300 -0.464 0.000 1.166 101 R HN 0.462 nan 8.270 nan 0.000 0.427 102 D N 1.436 121.895 120.400 0.099 0.000 2.508 102 D HA 0.337 4.978 4.640 0.003 0.000 0.224 102 D C -0.141 176.151 176.300 -0.013 0.000 1.171 102 D CA 0.184 54.236 54.000 0.086 0.000 1.006 102 D CB 0.125 41.086 40.800 0.269 0.000 1.073 102 D HN 0.393 nan 8.370 nan 0.000 0.513 103 I N 1.009 121.508 120.570 -0.118 0.000 2.827 103 I HA 0.677 4.849 4.170 0.003 0.000 0.298 103 I C -1.860 174.252 176.117 -0.008 0.000 1.235 103 I CA -0.664 60.625 61.300 -0.018 0.000 1.021 103 I CB 1.820 39.853 38.000 0.055 0.000 1.259 103 I HN 0.278 nan 8.210 nan 0.000 0.427 104 A N 6.897 129.819 122.820 0.170 0.000 2.574 104 A HA 0.759 5.080 4.320 0.003 0.000 0.297 104 A C -2.121 175.703 177.584 0.401 0.000 1.062 104 A CA -0.480 51.740 52.037 0.304 0.000 0.686 104 A CB 1.649 20.731 19.000 0.135 0.000 1.285 104 A HN 0.622 nan 8.150 nan 0.000 0.403 105 L N 1.626 123.158 121.223 0.514 0.000 2.334 105 L HA 0.717 5.058 4.340 0.003 0.000 0.273 105 L C -0.369 176.814 176.870 0.521 0.000 1.013 105 L CA -0.364 54.745 54.840 0.448 0.000 0.816 105 L CB 1.924 44.130 42.059 0.245 0.000 1.278 105 L HN 0.763 nan 8.230 nan 0.000 0.431 106 M N 2.970 122.865 119.600 0.491 0.000 2.263 106 M HA 0.361 4.843 4.480 0.003 0.000 0.295 106 M C -1.009 175.360 176.300 0.116 0.000 1.028 106 M CA -0.815 54.669 55.300 0.307 0.000 0.921 106 M CB 2.341 35.051 32.600 0.183 0.000 1.601 106 M HN 0.192 nan 8.290 nan 0.000 0.440 107 K N 3.182 123.482 120.400 -0.166 0.000 2.253 107 K HA 0.537 4.858 4.320 0.003 0.000 0.277 107 K C -1.386 175.010 176.600 -0.341 0.000 1.053 107 K CA -0.368 55.513 56.287 -0.677 0.000 0.892 107 K CB 0.564 32.632 32.500 -0.720 0.000 1.102 107 K HN 0.490 nan 8.250 nan 0.000 0.469 108 L N 4.409 125.441 121.223 -0.318 0.000 2.417 108 L HA 0.249 4.591 4.340 0.003 0.000 0.268 108 L C 1.531 178.310 176.870 -0.152 0.000 1.158 108 L CA 0.418 55.162 54.840 -0.159 0.000 0.819 108 L CB 0.729 42.730 42.059 -0.097 0.000 1.112 108 L HN 0.736 nan 8.230 nan 0.000 0.458 109 K N 1.006 121.352 120.400 -0.090 0.000 2.026 109 K HA -0.095 4.227 4.320 0.003 0.000 0.208 109 K C 0.511 177.070 176.600 -0.067 0.000 1.048 109 K CA 1.466 57.710 56.287 -0.072 0.000 0.929 109 K CB 0.117 32.590 32.500 -0.044 0.000 0.713 109 K HN 0.426 nan 8.250 nan 0.000 0.439 110 K N 0.844 121.211 120.400 -0.055 0.000 2.316 110 K HA 0.287 4.609 4.320 0.003 0.000 0.251 110 K C -2.805 173.764 176.600 -0.051 0.000 0.934 110 K CA -2.367 53.892 56.287 -0.048 0.000 0.802 110 K CB 1.920 34.401 32.500 -0.031 0.000 1.171 110 K HN -0.277 nan 8.250 nan 0.000 0.426 111 P HA 0.015 nan 4.420 nan 0.000 0.268 111 P C -1.045 176.217 177.300 -0.064 0.000 1.205 111 P CA -0.444 62.617 63.100 -0.065 0.000 0.771 111 P CB 0.703 32.355 31.700 -0.079 0.000 0.858 112 V N 2.332 122.214 119.914 -0.053 0.000 2.539 112 V HA 0.519 4.640 4.120 0.003 0.000 0.292 112 V C 0.471 176.473 176.094 -0.152 0.000 1.045 112 V CA -0.656 61.627 62.300 -0.028 0.000 0.945 112 V CB 1.245 33.120 31.823 0.087 0.000 0.993 112 V HN 0.647 nan 8.190 nan 0.000 0.464 113 A N 4.416 127.180 122.820 -0.093 0.000 2.328 113 A HA 0.725 5.046 4.320 0.003 0.000 0.284 113 A C -0.478 177.126 177.584 0.033 0.000 1.160 113 A CA -0.299 51.649 52.037 -0.149 0.000 0.818 113 A CB -0.005 18.962 19.000 -0.055 0.000 1.087 113 A HN 0.527 nan 8.150 nan 0.000 0.504 114 F N 1.537 121.529 119.950 0.071 0.000 2.406 114 F HA 0.531 5.060 4.527 0.002 0.000 0.327 114 F C 1.326 177.175 175.800 0.082 0.000 1.153 114 F CA -0.023 58.037 58.000 0.101 0.000 1.218 114 F CB 0.898 39.992 39.000 0.157 0.000 1.215 114 F HN 0.768 nan 8.300 nan 0.000 0.570 115 S N -0.805 115.066 115.700 0.286 0.000 2.800 115 S HA 0.332 4.803 4.470 0.003 0.000 0.293 115 S C 0.050 174.621 174.600 -0.048 0.000 1.209 115 S CA -0.720 57.545 58.200 0.109 0.000 0.884 115 S CB 1.136 64.416 63.200 0.134 0.000 1.244 115 S HN 0.338 nan 8.310 nan 0.000 0.540 116 D N 0.068 120.300 120.400 -0.279 0.000 2.264 116 D HA 0.068 4.709 4.640 0.003 0.000 0.208 116 D C 0.745 176.659 176.300 -0.642 0.000 0.966 116 D CA 1.469 55.132 54.000 -0.561 0.000 0.864 116 D CB -0.273 40.000 40.800 -0.879 0.000 0.933 116 D HN 0.622 nan 8.370 nan 0.000 0.499 117 Y N -0.793 119.484 120.300 -0.040 0.000 2.481 117 Y HA 0.379 4.931 4.550 0.003 0.000 0.247 117 Y C 0.601 176.477 175.900 -0.040 0.000 1.151 117 Y CA -0.275 57.786 58.100 -0.065 0.000 1.238 117 Y CB 0.796 39.224 38.460 -0.055 0.000 1.179 117 Y HN -0.218 nan 8.280 nan 0.000 0.524 118 I N 0.673 121.317 120.570 0.123 0.000 2.468 118 I HA 0.358 4.529 4.170 0.003 0.000 0.284 118 I C -1.266 174.921 176.117 0.117 0.000 1.038 118 I CA -0.516 60.871 61.300 0.146 0.000 1.083 118 I CB 1.410 39.553 38.000 0.238 0.000 1.223 118 I HN 0.056 nan 8.210 nan 0.000 0.443 119 H N 7.128 126.109 119.070 -0.147 0.000 3.086 119 H HA 0.411 4.969 4.556 0.002 0.000 0.353 119 H C -2.927 172.314 175.328 -0.146 0.000 1.134 119 H CA -1.086 54.751 56.048 -0.352 0.000 1.248 119 H CB 3.133 32.773 29.762 -0.204 0.000 1.878 119 H HN 0.205 nan 8.280 nan 0.000 0.527 120 P HA 0.107 nan 4.420 nan 0.000 0.275 120 P C -0.494 176.777 177.300 -0.049 0.000 1.228 120 P CA -0.242 62.720 63.100 -0.231 0.000 0.786 120 P CB 1.860 33.349 31.700 -0.350 0.000 0.927 121 V N 3.131 122.999 119.914 -0.077 0.000 2.997 121 V HA 0.238 4.359 4.120 0.003 0.000 0.311 121 V C 0.087 176.004 176.094 -0.294 0.000 1.066 121 V CA -0.351 61.681 62.300 -0.447 0.000 1.039 121 V CB 1.326 32.612 31.823 -0.895 0.000 1.081 121 V HN 0.716 nan 8.190 nan 0.000 0.467 122 C N 4.455 123.528 119.300 -0.378 0.000 2.382 122 C HA 0.575 5.036 4.460 0.003 0.000 0.363 122 C C -0.134 174.820 174.990 -0.061 0.000 1.213 122 C CA -0.747 58.099 59.018 -0.286 0.000 2.363 122 C CB 0.749 28.068 27.740 -0.701 0.000 2.397 122 C HN 0.651 nan 8.230 nan 0.000 0.573 123 L N 4.353 125.638 121.223 0.103 0.000 2.317 123 L HA 0.556 4.898 4.340 0.003 0.000 0.281 123 L C -1.817 175.269 176.870 0.360 0.000 1.024 123 L CA -1.729 53.232 54.840 0.202 0.000 0.810 123 L CB 1.118 43.258 42.059 0.135 0.000 1.240 123 L HN 0.500 nan 8.230 nan 0.000 0.427 124 P HA 0.207 nan 4.420 nan 0.000 0.274 124 P C -1.452 175.958 177.300 0.185 0.000 1.231 124 P CA -0.377 62.808 63.100 0.142 0.000 0.790 124 P CB 1.039 32.763 31.700 0.039 0.000 0.951 125 D N 0.391 120.774 120.400 -0.028 0.000 2.442 125 D HA 0.220 4.861 4.640 0.003 0.000 0.254 125 D C 1.289 177.379 176.300 -0.351 0.000 1.069 125 D CA -1.008 53.018 54.000 0.042 0.000 1.017 125 D CB 0.824 41.632 40.800 0.014 0.000 1.172 125 D HN 0.299 nan 8.370 nan 0.000 0.561 126 R N -0.161 120.178 120.500 -0.269 0.000 2.096 126 R HA -0.245 4.097 4.340 0.003 0.000 0.240 126 R C 1.251 177.273 176.300 -0.462 0.000 1.139 126 R CA 1.925 57.676 56.100 -0.582 0.000 0.952 126 R CB -0.121 30.148 30.300 -0.052 0.000 0.854 126 R HN 0.437 nan 8.270 nan 0.000 0.436 127 E N 0.266 120.306 120.200 -0.268 0.000 2.038 127 E HA -0.074 4.278 4.350 0.003 0.000 0.195 127 E C 0.431 176.863 176.600 -0.280 0.000 1.000 127 E CA 1.470 57.738 56.400 -0.221 0.000 0.803 127 E CB -0.462 29.149 29.700 -0.148 0.000 0.750 127 E HN 0.233 nan 8.360 nan 0.000 0.448 128 T N 2.072 116.419 114.554 -0.346 0.000 2.793 128 T HA 0.102 4.454 4.350 0.003 0.000 0.289 128 T C 0.416 174.879 174.700 -0.395 0.000 0.956 128 T CA 0.156 62.005 62.100 -0.418 0.000 1.177 128 T CB 0.367 68.823 68.868 -0.686 0.000 0.897 128 T HN 0.096 nan 8.240 nan 0.000 0.533 129 L N 2.147 123.280 121.223 -0.149 0.000 3.014 129 L HA -0.123 4.218 4.340 0.003 0.000 0.435 129 L C 0.636 177.380 176.870 -0.210 0.000 0.715 129 L CA 0.614 55.416 54.840 -0.064 0.000 2.878 129 L CB -1.458 40.577 42.059 -0.040 0.000 0.884 129 L HN 0.545 nan 8.230 nan 0.000 0.685 130 L N 2.452 123.496 121.223 -0.299 0.000 2.376 130 L HA 0.298 4.639 4.340 0.003 0.000 0.250 130 L C 0.496 177.116 176.870 -0.417 0.000 1.335 130 L CA 1.143 55.754 54.840 -0.381 0.000 1.214 130 L CB -0.701 41.131 42.059 -0.378 0.000 1.395 130 L HN 0.254 nan 8.230 nan 0.000 0.424 131 Q N 1.628 121.110 119.800 -0.529 0.000 2.347 131 Q HA 0.657 4.999 4.340 0.003 0.000 0.271 131 Q C -0.251 175.500 176.000 -0.415 0.000 1.064 131 Q CA -0.942 54.513 55.803 -0.581 0.000 0.800 131 Q CB 1.907 30.061 28.738 -0.974 0.000 1.304 131 Q HN 0.488 nan 8.270 nan 0.000 0.438 132 A N 0.848 123.509 122.820 -0.264 0.000 2.567 132 A HA 0.407 4.728 4.320 0.003 0.000 0.240 132 A C 1.233 178.791 177.584 -0.043 0.000 1.053 132 A CA 1.335 53.284 52.037 -0.146 0.000 0.755 132 A CB -0.598 18.329 19.000 -0.122 0.000 0.978 132 A HN 1.101 nan 8.150 nan 0.000 0.507 133 G N 0.737 109.550 108.800 0.022 0.000 2.279 133 G HA2 -0.218 3.743 3.960 0.003 0.000 0.223 133 G HA3 -0.218 3.743 3.960 0.003 0.000 0.223 133 G C 0.083 175.106 174.900 0.206 0.000 1.015 133 G CA 0.266 45.432 45.100 0.110 0.000 0.621 133 G HN 0.786 nan 8.290 nan 0.000 0.506 134 Y N 2.275 122.531 120.300 -0.073 0.000 2.359 134 Y HA 0.556 5.107 4.550 0.002 0.000 0.330 134 Y C 1.151 177.021 175.900 -0.051 0.000 1.143 134 Y CA -0.528 57.532 58.100 -0.068 0.000 1.318 134 Y CB 0.689 39.095 38.460 -0.091 0.000 1.234 134 Y HN 0.126 nan 8.280 nan 0.000 0.522 135 K N 1.777 122.209 120.400 0.054 0.000 2.130 135 K HA 0.647 4.969 4.320 0.003 0.000 0.268 135 K C 0.320 176.911 176.600 -0.014 0.000 0.983 135 K CA -0.545 55.754 56.287 0.019 0.000 0.893 135 K CB 1.353 33.846 32.500 -0.012 0.000 1.066 135 K HN 0.864 nan 8.250 nan 0.000 0.450 136 G N 1.000 109.738 108.800 -0.103 0.000 2.788 136 G HA2 0.537 4.499 3.960 0.003 0.000 0.293 136 G HA3 0.537 4.499 3.960 0.003 0.000 0.293 136 G C -1.375 173.199 174.900 -0.544 0.000 1.305 136 G CA -0.635 44.141 45.100 -0.538 0.000 1.005 136 G HN 0.516 nan 8.290 nan 0.000 0.496 137 R N -0.484 119.656 120.500 -0.599 0.000 2.561 137 R HA 0.615 4.956 4.340 0.003 0.000 0.297 137 R C -1.633 174.494 176.300 -0.288 0.000 0.969 137 R CA -0.426 55.508 56.100 -0.276 0.000 0.879 137 R CB 2.108 32.395 30.300 -0.022 0.000 1.178 137 R HN 0.338 nan 8.270 nan 0.000 0.445 138 V N 2.952 122.792 119.914 -0.124 0.000 2.555 138 V HA 0.539 4.660 4.120 0.003 0.000 0.302 138 V C -0.236 175.860 176.094 0.003 0.000 1.038 138 V CA -0.697 61.610 62.300 0.011 0.000 0.887 138 V CB 1.958 33.881 31.823 0.167 0.000 0.991 138 V HN 0.981 nan 8.190 nan 0.000 0.434 139 T N 0.361 114.913 114.554 -0.002 0.000 2.893 139 T HA 0.944 5.296 4.350 0.003 0.000 0.291 139 T C -0.195 174.414 174.700 -0.153 0.000 1.028 139 T CA -0.385 61.647 62.100 -0.112 0.000 0.995 139 T CB 2.039 70.803 68.868 -0.175 0.000 1.051 139 T HN 1.408 nan 8.240 nan 0.000 0.470 140 G N 0.136 108.762 108.800 -0.289 0.000 2.387 140 G HA2 0.429 4.391 3.960 0.003 0.000 0.294 140 G HA3 0.429 4.391 3.960 0.003 0.000 0.294 140 G C -1.165 173.538 174.900 -0.328 0.000 1.509 140 G CA -0.865 44.064 45.100 -0.284 0.000 0.806 140 G HN 0.665 nan 8.290 nan 0.000 0.546 141 W N 1.330 122.659 121.300 0.048 0.000 3.194 141 W HA 0.379 5.040 4.660 0.002 0.000 0.408 141 W C 1.030 177.576 176.519 0.045 0.000 1.072 141 W CA -0.198 57.166 57.345 0.032 0.000 1.953 141 W CB 0.765 30.244 29.460 0.032 0.000 1.091 141 W HN 0.790 nan 8.180 nan 0.000 0.699 142 G N 1.305 110.222 108.800 0.195 0.000 2.588 142 G HA2 0.019 3.981 3.960 0.003 0.000 0.278 142 G HA3 0.019 3.981 3.960 0.003 0.000 0.278 142 G C 0.351 175.321 174.900 0.117 0.000 1.307 142 G CA -0.560 44.633 45.100 0.154 0.000 1.016 142 G HN -0.096 nan 8.290 nan 0.000 0.503 143 N N -0.507 118.252 118.700 0.097 0.000 2.407 143 N HA 0.003 4.744 4.740 0.003 0.000 0.250 143 N C 1.257 176.807 175.510 0.067 0.000 1.236 143 N CA -0.007 53.089 53.050 0.077 0.000 0.879 143 N CB 1.363 39.890 38.487 0.067 0.000 1.088 143 N HN 0.324 nan 8.380 nan 0.000 0.450 144 L N 0.539 121.796 121.223 0.057 0.000 2.416 144 L HA 0.082 4.423 4.340 0.003 0.000 0.216 144 L C 0.746 177.641 176.870 0.043 0.000 1.098 144 L CA 0.668 55.536 54.840 0.048 0.000 0.840 144 L CB -0.127 41.957 42.059 0.042 0.000 0.981 144 L HN 0.527 nan 8.230 nan 0.000 0.462 145 K N -0.174 120.251 120.400 0.042 0.000 2.477 145 K HA 0.390 4.711 4.320 0.003 0.000 0.255 145 K C -0.862 175.761 176.600 0.039 0.000 0.952 145 K CA -0.783 55.526 56.287 0.037 0.000 0.826 145 K CB 2.048 34.567 32.500 0.031 0.000 1.331 145 K HN -0.209 nan 8.250 nan 0.000 0.437 146 E N 1.238 121.459 120.200 0.036 0.000 2.376 146 E HA 0.034 4.385 4.350 0.003 0.000 0.266 146 E C -0.903 175.717 176.600 0.033 0.000 1.009 146 E CA 0.395 56.816 56.400 0.036 0.000 0.902 146 E CB 0.920 30.640 29.700 0.033 0.000 0.972 146 E HN 0.599 nan 8.360 nan 0.000 0.439 151 Q N 0.689 120.519 119.800 0.050 0.000 2.359 151 Q HA 0.552 4.893 4.340 0.003 0.000 0.275 151 Q C -2.661 173.380 176.000 0.068 0.000 1.082 151 Q CA -2.010 53.834 55.803 0.067 0.000 0.849 151 Q CB 2.704 31.486 28.738 0.073 0.000 1.377 151 Q HN 0.127 nan 8.270 nan 0.000 0.452 152 P HA 0.057 nan 4.420 nan 0.000 0.281 152 P C -0.166 177.188 177.300 0.091 0.000 1.249 152 P CA -0.151 63.000 63.100 0.085 0.000 0.810 152 P CB 1.777 33.534 31.700 0.095 0.000 1.008 153 S N 1.019 116.753 115.700 0.055 0.000 2.446 153 S HA 0.090 4.562 4.470 0.003 0.000 0.225 153 S C 0.709 175.327 174.600 0.029 0.000 1.016 153 S CA 0.203 58.424 58.200 0.035 0.000 0.943 153 S CB -0.102 63.108 63.200 0.017 0.000 0.786 153 S HN 0.390 nan 8.310 nan 0.000 0.508 154 V N 0.751 120.680 119.914 0.024 0.000 3.181 154 V HA 0.523 4.645 4.120 0.003 0.000 0.308 154 V C -1.045 175.043 176.094 -0.011 0.000 1.214 154 V CA -1.270 60.995 62.300 -0.058 0.000 1.053 154 V CB 1.892 33.519 31.823 -0.326 0.000 1.069 154 V HN 0.355 nan 8.190 nan 0.000 0.441 155 L N 3.873 125.034 121.223 -0.105 0.000 2.578 155 L HA 0.186 4.527 4.340 0.003 0.000 0.279 155 L C 0.035 176.730 176.870 -0.292 0.000 1.227 155 L CA 1.106 55.660 54.840 -0.477 0.000 0.900 155 L CB 0.225 41.983 42.059 -0.503 0.000 1.144 155 L HN 0.678 nan 8.230 nan 0.000 0.496 156 Q N 3.818 123.441 119.800 -0.296 0.000 2.248 156 Q HA 0.656 4.998 4.340 0.003 0.000 0.263 156 Q C -1.094 174.820 176.000 -0.145 0.000 1.007 156 Q CA -0.564 55.150 55.803 -0.148 0.000 0.877 156 Q CB 2.329 31.020 28.738 -0.078 0.000 1.315 156 Q HN 0.577 nan 8.270 nan 0.000 0.454 157 V N 0.649 120.516 119.914 -0.077 0.000 2.971 157 V HA 0.785 4.906 4.120 0.003 0.000 0.309 157 V C -1.662 174.425 176.094 -0.011 0.000 1.130 157 V CA -0.657 61.607 62.300 -0.059 0.000 0.964 157 V CB 2.416 34.196 31.823 -0.072 0.000 1.029 157 V HN 0.532 nan 8.190 nan 0.000 0.427 158 V N 5.452 125.370 119.914 0.007 0.000 2.969 158 V HA 0.607 4.729 4.120 0.003 0.000 0.304 158 V C -0.913 175.203 176.094 0.038 0.000 1.192 158 V CA -0.640 61.687 62.300 0.045 0.000 0.962 158 V CB 2.627 34.497 31.823 0.079 0.000 1.045 158 V HN 1.058 nan 8.190 nan 0.000 0.428 159 N N 5.962 124.701 118.700 0.066 0.000 2.419 159 N HA 0.770 5.511 4.740 0.003 0.000 0.277 159 N C -1.324 174.225 175.510 0.065 0.000 1.006 159 N CA -0.535 52.539 53.050 0.041 0.000 0.923 159 N CB 1.541 40.068 38.487 0.066 0.000 1.140 159 N HN 0.511 nan 8.380 nan 0.000 0.488 160 L N 2.478 123.689 121.223 -0.021 0.000 2.422 160 L HA 0.621 4.962 4.340 0.003 0.000 0.264 160 L C -2.478 174.332 176.870 -0.100 0.000 0.984 160 L CA -2.111 52.660 54.840 -0.114 0.000 0.819 160 L CB 2.621 44.691 42.059 0.018 0.000 1.330 160 L HN 0.333 nan 8.230 nan 0.000 0.410 161 P HA 0.289 nan 4.420 nan 0.000 0.284 161 P C -0.512 176.754 177.300 -0.057 0.000 1.253 161 P CA -0.317 62.708 63.100 -0.125 0.000 0.800 161 P CB 1.437 33.020 31.700 -0.196 0.000 0.961 162 I N 2.067 122.626 120.570 -0.018 0.000 2.634 162 I HA 0.079 4.251 4.170 0.003 0.000 0.284 162 I C 0.547 176.586 176.117 -0.129 0.000 1.124 162 I CA -0.148 61.092 61.300 -0.100 0.000 1.417 162 I CB 0.722 38.598 38.000 -0.206 0.000 1.396 162 I HN 0.066 nan 8.210 nan 0.000 0.571 163 V N 5.177 124.983 119.914 -0.179 0.000 2.667 163 V HA 0.199 4.321 4.120 0.003 0.000 0.308 163 V C -0.285 175.681 176.094 -0.213 0.000 1.048 163 V CA -0.935 61.224 62.300 -0.235 0.000 0.928 163 V CB 1.771 33.322 31.823 -0.452 0.000 1.004 163 V HN 0.642 nan 8.190 nan 0.000 0.444 164 E N 2.130 122.226 120.200 -0.174 0.000 2.452 164 E HA 0.036 4.388 4.350 0.003 0.000 0.261 164 E C 1.094 177.620 176.600 -0.123 0.000 0.987 164 E CA 0.159 56.482 56.400 -0.128 0.000 0.926 164 E CB 0.251 29.896 29.700 -0.092 0.000 0.934 164 E HN 0.529 nan 8.360 nan 0.000 0.452 165 R N 4.176 124.631 120.500 -0.076 0.000 2.119 165 R HA -0.176 4.166 4.340 0.003 0.000 0.246 165 R C -0.848 175.444 176.300 -0.013 0.000 1.146 165 R CA 1.763 57.845 56.100 -0.029 0.000 0.962 165 R CB -0.904 29.398 30.300 0.004 0.000 0.863 165 R HN 0.464 nan 8.270 nan 0.000 0.442 166 P HA -0.131 nan 4.420 nan 0.000 0.215 166 P C 1.267 178.566 177.300 -0.002 0.000 1.153 166 P CA 1.189 64.290 63.100 0.000 0.000 0.853 166 P CB 0.052 31.749 31.700 -0.006 0.000 0.788 167 V N -0.671 119.212 119.914 -0.050 0.000 2.343 167 V HA -0.281 3.841 4.120 0.003 0.000 0.247 167 V C 2.525 178.571 176.094 -0.081 0.000 1.051 167 V CA 1.961 64.217 62.300 -0.073 0.000 1.036 167 V CB -1.581 30.140 31.823 -0.169 0.000 0.654 167 V HN 0.210 nan 8.190 nan 0.000 0.451 168 c N 0.034 118.550 118.600 -0.139 0.000 2.413 168 c HA -0.201 4.370 4.570 0.003 0.000 0.276 168 c C 2.811 177.037 174.090 0.226 0.000 1.236 168 c CA 1.559 57.866 56.329 -0.036 0.000 1.735 168 c CB -0.990 41.467 42.510 -0.089 0.000 2.031 168 c HN 0.641 nan 8.230 nan 0.000 0.474 169 K N 0.765 121.265 120.400 0.167 0.000 2.063 169 K HA -0.195 4.127 4.320 0.003 0.000 0.208 169 K C 1.114 177.802 176.600 0.147 0.000 1.048 169 K CA 2.031 58.421 56.287 0.171 0.000 0.928 169 K CB -0.298 32.269 32.500 0.110 0.000 0.713 169 K HN 0.352 nan 8.250 nan 0.000 0.442 170 D N 0.124 120.596 120.400 0.120 0.000 2.363 170 D HA -0.051 4.590 4.640 0.003 0.000 0.226 170 D C 1.351 177.739 176.300 0.147 0.000 1.020 170 D CA 0.806 54.873 54.000 0.111 0.000 0.892 170 D CB 0.327 41.178 40.800 0.084 0.000 0.900 170 D HN 0.340 nan 8.370 nan 0.000 0.531 171 S N -1.818 114.008 115.700 0.211 0.000 2.556 171 S HA 0.125 4.596 4.470 0.003 0.000 0.216 171 S C 0.818 175.557 174.600 0.232 0.000 0.970 171 S CA -0.286 58.067 58.200 0.255 0.000 0.912 171 S CB 0.653 64.102 63.200 0.416 0.000 0.790 171 S HN 0.052 nan 8.310 nan 0.000 0.504 172 T N -0.032 114.645 114.554 0.205 0.000 2.792 172 T HA 0.458 4.809 4.350 0.003 0.000 0.303 172 T C -0.104 174.655 174.700 0.098 0.000 1.310 172 T CA -0.780 61.420 62.100 0.168 0.000 1.007 172 T CB 1.527 70.536 68.868 0.234 0.000 1.335 172 T HN 0.064 nan 8.240 nan 0.000 0.504 173 R N 0.739 121.269 120.500 0.050 0.000 2.254 173 R HA 0.243 4.584 4.340 0.003 0.000 0.195 173 R C 0.615 176.893 176.300 -0.036 0.000 0.957 173 R CA -0.039 56.065 56.100 0.007 0.000 1.024 173 R CB 0.125 30.419 30.300 -0.011 0.000 0.952 173 R HN 0.471 nan 8.270 nan 0.000 0.484 174 I N 2.331 122.858 120.570 -0.071 0.000 2.710 174 I HA -0.041 4.130 4.170 0.003 0.000 0.286 174 I C 0.935 176.988 176.117 -0.107 0.000 1.181 174 I CA 0.140 61.330 61.300 -0.184 0.000 1.430 174 I CB 0.225 37.956 38.000 -0.448 0.000 1.367 174 I HN -0.022 nan 8.210 nan 0.000 0.577 175 R N 6.305 126.731 120.500 -0.124 0.000 2.343 175 R HA 0.198 4.540 4.340 0.003 0.000 0.326 175 R C -0.413 175.870 176.300 -0.028 0.000 1.055 175 R CA -0.577 55.486 56.100 -0.061 0.000 0.961 175 R CB 0.210 30.465 30.300 -0.075 0.000 0.978 175 R HN 0.344 nan 8.270 nan 0.000 0.443 176 I N 3.733 124.333 120.570 0.050 0.000 2.638 176 I HA 0.118 4.289 4.170 0.003 0.000 0.286 176 I C 1.121 177.300 176.117 0.103 0.000 1.088 176 I CA 0.147 61.526 61.300 0.132 0.000 1.397 176 I CB 1.004 39.138 38.000 0.223 0.000 1.414 176 I HN 0.734 nan 8.210 nan 0.000 0.566 177 T N -0.207 114.423 114.554 0.128 0.000 2.858 177 T HA 0.382 4.733 4.350 0.003 0.000 0.285 177 T C 0.447 175.210 174.700 0.106 0.000 1.052 177 T CA -0.640 61.510 62.100 0.083 0.000 1.009 177 T CB 1.728 70.623 68.868 0.045 0.000 1.241 177 T HN 0.410 nan 8.240 nan 0.000 0.542 178 D N 0.230 120.666 120.400 0.060 0.000 2.310 178 D HA 0.004 4.645 4.640 0.003 0.000 0.212 178 D C 1.012 177.340 176.300 0.046 0.000 0.965 178 D CA 0.854 54.882 54.000 0.046 0.000 0.879 178 D CB -0.353 40.443 40.800 -0.006 0.000 0.921 178 D HN 0.634 nan 8.370 nan 0.000 0.510 179 N N -0.561 118.179 118.700 0.065 0.000 2.362 179 N HA 0.135 4.877 4.740 0.003 0.000 0.211 179 N C 0.013 175.652 175.510 0.214 0.000 1.170 179 N CA 0.123 53.230 53.050 0.094 0.000 0.828 179 N CB 0.250 38.752 38.487 0.026 0.000 1.034 179 N HN 0.106 nan 8.380 nan 0.000 0.475 180 M N 0.214 119.972 119.600 0.263 0.000 2.618 180 M HA 0.522 5.003 4.480 0.003 0.000 0.281 180 M C -1.479 175.019 176.300 0.330 0.000 1.267 180 M CA -1.133 54.325 55.300 0.263 0.000 0.845 180 M CB 2.197 35.002 32.600 0.341 0.000 1.732 180 M HN -0.074 nan 8.290 nan 0.000 0.461 181 F N -0.315 119.690 119.950 0.091 0.000 2.693 181 F HA 0.827 5.356 4.527 0.003 0.000 0.309 181 F C -1.271 174.327 175.800 -0.336 0.000 1.129 181 F CA -1.562 56.376 58.000 -0.103 0.000 0.948 181 F CB 0.671 39.580 39.000 -0.153 0.000 1.315 181 F HN 0.896 nan 8.300 nan 0.000 0.447 182 c N 1.778 120.206 118.600 -0.288 0.000 2.667 182 c HA 1.036 5.607 4.570 0.003 0.000 0.323 182 c C -0.491 173.482 174.090 -0.196 0.000 1.214 182 c CA -0.024 55.928 56.329 -0.628 0.000 1.721 182 c CB 0.761 42.481 42.510 -1.317 0.000 2.275 182 c HN 1.663 nan 8.230 nan 0.000 0.491 183 A N 1.634 124.420 122.820 -0.058 0.000 2.455 183 A HA 0.734 5.056 4.320 0.003 0.000 0.300 183 A C -1.439 176.242 177.584 0.161 0.000 1.040 183 A CA -0.462 51.597 52.037 0.036 0.000 0.697 183 A CB 0.645 19.664 19.000 0.031 0.000 1.265 183 A HN 0.905 nan 8.150 nan 0.000 0.407 184 Y N 1.280 121.686 120.300 0.176 0.000 2.301 184 Y HA 0.252 4.803 4.550 0.002 0.000 0.328 184 Y C 1.545 177.542 175.900 0.161 0.000 1.242 184 Y CA 0.068 58.257 58.100 0.149 0.000 1.323 184 Y CB 1.292 39.800 38.460 0.080 0.000 1.266 184 Y HN 0.731 nan 8.280 nan 0.000 0.527 185 K N 1.372 121.981 120.400 0.347 0.000 2.418 185 K HA 0.009 4.330 4.320 0.003 0.000 0.195 185 K C 0.079 176.770 176.600 0.151 0.000 1.035 185 K CA 0.198 56.641 56.287 0.260 0.000 1.003 185 K CB -0.014 32.627 32.500 0.236 0.000 0.793 185 K HN 0.624 nan 8.250 nan 0.000 0.494 186 K N 1.324 121.504 120.400 -0.368 0.000 2.355 186 K HA -0.271 4.050 4.320 0.003 0.000 0.431 186 K C 0.134 176.417 176.600 -0.529 0.000 1.858 186 K CA 1.316 57.241 56.287 -0.604 0.000 1.425 186 K CB -0.145 31.654 32.500 -1.169 0.000 1.203 186 K HN 0.386 nan 8.250 nan 0.000 0.676 187 R N -0.875 119.463 120.500 -0.270 0.000 2.844 187 R HA 0.793 5.135 4.340 0.003 0.000 0.264 187 R C -0.467 175.950 176.300 0.195 0.000 1.077 187 R CA -0.780 55.363 56.100 0.072 0.000 0.953 187 R CB 1.645 31.964 30.300 0.032 0.000 1.272 187 R HN 0.944 nan 8.270 nan 0.000 0.447 188 G N 0.126 109.040 108.800 0.190 0.000 2.321 188 G HA2 0.324 4.285 3.960 0.003 0.000 0.339 188 G HA3 0.324 4.285 3.960 0.003 0.000 0.339 188 G C -2.133 172.863 174.900 0.159 0.000 1.518 188 G CA -0.128 45.072 45.100 0.167 0.000 0.994 188 G HN 0.778 nan 8.290 nan 0.000 0.668 189 D N -1.051 119.427 120.400 0.131 0.000 2.755 189 D HA 0.738 5.379 4.640 0.003 0.000 0.277 189 D C 0.262 176.637 176.300 0.125 0.000 1.261 189 D CA 0.666 54.746 54.000 0.133 0.000 0.759 189 D CB 1.384 42.239 40.800 0.092 0.000 1.279 189 D HN 1.223 nan 8.370 nan 0.000 0.420 190 A N -0.104 122.796 122.820 0.133 0.000 2.240 190 A HA 0.816 5.138 4.320 0.003 0.000 0.292 190 A C -0.127 177.505 177.584 0.081 0.000 1.121 190 A CA -0.112 51.994 52.037 0.115 0.000 0.851 190 A CB 0.800 19.873 19.000 0.120 0.000 1.167 190 A HN 0.733 nan 8.150 nan 0.000 0.503 191 c N -1.844 116.805 118.600 0.081 0.000 3.284 191 c HA 0.556 5.128 4.570 0.003 0.000 0.348 191 c C -0.990 173.152 174.090 0.088 0.000 1.448 191 c CA -0.592 55.782 56.329 0.075 0.000 1.223 191 c CB 0.617 43.170 42.510 0.071 0.000 1.588 191 c HN 0.998 nan 8.230 nan 0.000 0.451 192 E N 0.570 120.821 120.200 0.084 0.000 2.502 192 E HA 0.391 4.742 4.350 0.003 0.000 0.261 192 E C 1.008 177.674 176.600 0.110 0.000 0.974 192 E CA 2.151 58.608 56.400 0.095 0.000 0.936 192 E CB 0.055 29.802 29.700 0.078 0.000 0.926 192 E HN 1.406 nan 8.360 nan 0.000 0.459 193 G N 3.056 111.934 108.800 0.131 0.000 2.232 193 G HA2 -0.253 3.709 3.960 0.003 0.000 0.226 193 G HA3 -0.253 3.709 3.960 0.003 0.000 0.226 193 G C 0.718 175.723 174.900 0.175 0.000 0.996 193 G CA 0.185 45.374 45.100 0.148 0.000 0.626 193 G HN 0.553 nan 8.290 nan 0.000 0.509 194 D N 1.081 121.574 120.400 0.156 0.000 2.354 194 D HA 0.224 4.865 4.640 0.003 0.000 0.209 194 D C 1.332 177.730 176.300 0.164 0.000 1.015 194 D CA 0.681 54.772 54.000 0.151 0.000 0.867 194 D CB 0.162 41.035 40.800 0.123 0.000 0.933 194 D HN 0.359 nan 8.370 nan 0.000 0.520 195 S N -0.209 115.601 115.700 0.185 0.000 2.643 195 S HA 0.206 4.678 4.470 0.003 0.000 0.310 195 S C 1.619 176.292 174.600 0.122 0.000 1.253 195 S CA 0.966 59.293 58.200 0.212 0.000 1.047 195 S CB 0.600 64.007 63.200 0.345 0.000 0.767 195 S HN 0.497 nan 8.310 nan 0.000 0.498 196 G N 2.118 110.972 108.800 0.091 0.000 2.234 196 G HA2 -0.213 3.748 3.960 0.003 0.000 0.260 196 G HA3 -0.213 3.748 3.960 0.003 0.000 0.260 196 G C 0.457 175.446 174.900 0.149 0.000 0.987 196 G CA 0.071 45.218 45.100 0.077 0.000 0.625 196 G HN 1.208 nan 8.290 nan 0.000 0.532 197 G N 1.035 109.938 108.800 0.172 0.000 2.614 197 G HA2 0.493 4.454 3.960 0.003 0.000 0.239 197 G HA3 0.493 4.454 3.960 0.003 0.000 0.239 197 G C -1.751 173.288 174.900 0.232 0.000 1.240 197 G CA 0.072 45.285 45.100 0.188 0.000 0.842 197 G HN 0.399 nan 8.290 nan 0.000 0.584 198 P HA 0.265 nan 4.420 nan 0.000 0.290 198 P C -1.295 176.163 177.300 0.264 0.000 1.276 198 P CA -0.529 62.715 63.100 0.240 0.000 0.808 198 P CB 1.355 33.174 31.700 0.199 0.000 0.966 199 F N 5.469 125.503 119.950 0.139 0.000 2.334 199 F HA 0.370 4.898 4.527 0.002 0.000 0.367 199 F C -0.352 175.500 175.800 0.087 0.000 1.115 199 F CA -0.571 57.468 58.000 0.065 0.000 1.116 199 F CB 0.718 39.671 39.000 -0.077 0.000 1.230 199 F HN 0.164 nan 8.300 nan 0.000 0.484 200 V N 4.358 124.194 119.914 -0.131 0.000 2.769 200 V HA 0.696 4.818 4.120 0.003 0.000 0.312 200 V C -0.595 175.540 176.094 0.069 0.000 1.058 200 V CA -0.912 61.422 62.300 0.056 0.000 0.952 200 V CB 1.993 33.907 31.823 0.152 0.000 1.019 200 V HN 0.854 nan 8.190 nan 0.000 0.445 201 M N 2.502 122.207 119.600 0.175 0.000 2.572 201 M HA 0.552 5.034 4.480 0.003 0.000 0.299 201 M C -0.848 175.378 176.300 -0.123 0.000 1.205 201 M CA -0.608 54.717 55.300 0.042 0.000 0.876 201 M CB 2.802 35.416 32.600 0.024 0.000 1.728 201 M HN 0.798 nan 8.290 nan 0.000 0.458 202 K N 0.902 120.997 120.400 -0.508 0.000 2.265 202 K HA 0.401 4.723 4.320 0.003 0.000 0.267 202 K C 0.055 176.431 176.600 -0.373 0.000 0.994 202 K CA -0.218 55.570 56.287 -0.832 0.000 0.860 202 K CB 1.664 33.315 32.500 -1.416 0.000 1.099 202 K HN 0.727 nan 8.250 nan 0.000 0.448 203 S N 3.629 119.223 115.700 -0.176 0.000 2.163 203 S HA -0.136 4.336 4.470 0.003 0.000 0.151 203 S C 0.727 175.252 174.600 -0.125 0.000 1.382 203 S CA 1.320 59.469 58.200 -0.084 0.000 2.383 203 S CB -0.265 62.975 63.200 0.066 0.000 0.325 203 S HN 1.005 nan 8.310 nan 0.000 0.349 204 N N 1.873 120.574 118.700 0.001 0.000 2.231 204 N HA -0.324 4.417 4.740 0.003 0.000 0.232 204 N C 0.204 175.713 175.510 -0.001 0.000 1.357 204 N CA 1.691 54.750 53.050 0.015 0.000 0.795 204 N CB -2.340 36.179 38.487 0.053 0.000 1.266 204 N HN 0.707 nan 8.380 nan 0.000 0.616 205 N N -2.190 116.486 118.700 -0.039 0.000 2.828 205 N HA -0.211 4.531 4.740 0.003 0.000 0.248 205 N C -0.923 174.520 175.510 -0.113 0.000 1.044 205 N CA 1.153 54.151 53.050 -0.087 0.000 0.851 205 N CB -0.535 37.925 38.487 -0.045 0.000 1.136 205 N HN 0.639 nan 8.380 nan 0.000 0.572 206 R N -0.725 119.725 120.500 -0.082 0.000 2.573 206 R HA 0.339 4.680 4.340 0.003 0.000 0.272 206 R C -0.420 175.728 176.300 -0.253 0.000 1.009 206 R CA -0.404 55.616 56.100 -0.134 0.000 1.059 206 R CB 0.628 30.802 30.300 -0.211 0.000 1.112 206 R HN 0.046 nan 8.270 nan 0.000 0.517 207 W N 1.417 122.568 121.300 -0.248 0.000 2.351 207 W HA 0.295 4.957 4.660 0.003 0.000 0.311 207 W C -0.567 175.629 176.519 -0.539 0.000 1.168 207 W CA 0.027 57.203 57.345 -0.282 0.000 1.200 207 W CB 0.593 29.871 29.460 -0.303 0.000 1.221 207 W HN 0.391 nan 8.180 nan 0.000 0.519 208 Y N 1.249 121.537 120.300 -0.020 0.000 2.446 208 Y HA 0.247 4.798 4.550 0.002 0.000 0.345 208 Y C 0.117 175.989 175.900 -0.048 0.000 0.984 208 Y CA -1.337 56.724 58.100 -0.065 0.000 1.058 208 Y CB 1.880 40.313 38.460 -0.044 0.000 1.220 208 Y HN 0.289 nan 8.280 nan 0.000 0.455 209 Q N 3.174 123.024 119.800 0.083 0.000 2.322 209 Q HA 0.242 4.583 4.340 0.003 0.000 0.256 209 Q C -0.096 176.027 176.000 0.205 0.000 0.960 209 Q CA -0.396 55.467 55.803 0.102 0.000 0.934 209 Q CB 0.715 29.475 28.738 0.037 0.000 1.200 209 Q HN 0.772 nan 8.270 nan 0.000 0.435 210 M N 1.931 121.698 119.600 0.278 0.000 2.615 210 M HA 0.299 4.780 4.480 0.003 0.000 0.262 210 M C 0.715 177.216 176.300 0.336 0.000 1.198 210 M CA 0.540 55.987 55.300 0.244 0.000 1.165 210 M CB 0.211 32.910 32.600 0.165 0.000 1.310 210 M HN 0.579 nan 8.290 nan 0.000 0.494 211 G N 0.302 109.361 108.800 0.431 0.000 2.733 211 G HA2 0.776 4.737 3.960 0.003 0.000 0.288 211 G HA3 0.776 4.737 3.960 0.003 0.000 0.288 211 G C -1.417 173.681 174.900 0.331 0.000 1.373 211 G CA -0.545 44.752 45.100 0.329 0.000 0.895 211 G HN 0.129 nan 8.290 nan 0.000 0.479 212 I N 0.251 120.991 120.570 0.283 0.000 2.533 212 I HA 0.238 4.409 4.170 0.003 0.000 0.290 212 I C -0.200 176.067 176.117 0.249 0.000 1.056 212 I CA -1.046 60.417 61.300 0.272 0.000 1.057 212 I CB 2.540 40.651 38.000 0.186 0.000 1.240 212 I HN 0.140 nan 8.210 nan 0.000 0.423 213 V N 4.907 124.966 119.914 0.242 0.000 2.452 213 V HA -0.051 4.070 4.120 0.003 0.000 0.286 213 V C 0.954 177.072 176.094 0.041 0.000 0.995 213 V CA 0.799 63.097 62.300 -0.005 0.000 1.116 213 V CB 0.591 32.475 31.823 0.102 0.000 0.954 213 V HN 0.976 nan 8.190 nan 0.000 0.473 214 S N 5.729 121.367 115.700 -0.103 0.000 2.694 214 S HA 0.293 4.765 4.470 0.003 0.000 0.225 214 S C 0.128 174.844 174.600 0.193 0.000 1.012 214 S CA 0.045 58.351 58.200 0.177 0.000 0.896 214 S CB 0.457 63.774 63.200 0.195 0.000 0.838 214 S HN 0.862 nan 8.310 nan 0.000 0.604 215 W N -0.332 120.906 121.300 -0.104 0.000 3.005 215 W HA 0.659 5.320 4.660 0.002 0.000 0.343 215 W C -0.486 176.019 176.519 -0.024 0.000 1.243 215 W CA -0.644 56.638 57.345 -0.104 0.000 1.186 215 W CB 0.361 29.736 29.460 -0.141 0.000 1.453 215 W HN 0.451 nan 8.180 nan 0.000 0.575 216 G N 0.190 109.165 108.800 0.291 0.000 2.606 216 G HA2 0.586 4.547 3.960 0.003 0.000 0.300 216 G HA3 0.586 4.547 3.960 0.003 0.000 0.300 216 G C -1.907 173.166 174.900 0.288 0.000 1.360 216 G CA -0.818 44.397 45.100 0.191 0.000 0.783 216 G HN 0.513 nan 8.290 nan 0.000 0.484 220 c N 0.768 119.394 118.600 0.043 0.000 2.808 220 c HA 0.779 5.351 4.570 0.003 0.000 0.261 220 c C 0.441 174.552 174.090 0.034 0.000 1.574 220 c CA -0.480 55.875 56.329 0.043 0.000 1.611 220 c CB -1.881 40.658 42.510 0.049 0.000 2.726 220 c HN 0.581 nan 8.230 nan 0.000 0.528 221 R N 0.166 120.657 120.500 -0.016 0.000 3.329 221 R HA 0.137 4.478 4.340 0.003 0.000 0.251 221 R C -2.140 174.122 176.300 -0.064 0.000 1.023 221 R CA -0.736 55.351 56.100 -0.023 0.000 1.009 221 R CB 0.643 30.939 30.300 -0.008 0.000 1.250 221 R HN 0.155 nan 8.270 nan 0.000 0.518 222 D N 0.536 120.908 120.400 -0.047 0.000 2.455 222 D HA 0.268 4.909 4.640 0.003 0.000 0.241 222 D C 1.417 177.664 176.300 -0.089 0.000 1.138 222 D CA 2.046 56.008 54.000 -0.064 0.000 0.877 222 D CB 0.841 41.627 40.800 -0.023 0.000 1.187 222 D HN 0.755 nan 8.370 nan 0.000 0.451 223 G N 1.228 109.938 108.800 -0.151 0.000 2.179 223 G HA2 -0.252 3.709 3.960 0.003 0.000 0.260 223 G HA3 -0.252 3.709 3.960 0.003 0.000 0.260 223 G C 0.359 175.136 174.900 -0.205 0.000 0.977 223 G CA 0.205 45.236 45.100 -0.114 0.000 0.641 223 G HN 0.417 nan 8.290 nan 0.000 0.533 224 K N -0.457 119.726 120.400 -0.362 0.000 2.267 224 K HA 0.760 5.082 4.320 0.003 0.000 0.246 224 K C -0.898 175.370 176.600 -0.553 0.000 0.954 224 K CA -0.609 55.529 56.287 -0.248 0.000 0.824 224 K CB 1.691 34.162 32.500 -0.048 0.000 1.167 224 K HN 0.216 nan 8.250 nan 0.000 0.431 225 Y N -1.538 118.796 120.300 0.056 0.000 2.553 225 Y HA 0.424 4.976 4.550 0.003 0.000 0.347 225 Y C 0.756 176.587 175.900 -0.115 0.000 1.019 225 Y CA -1.204 56.867 58.100 -0.049 0.000 1.032 225 Y CB 1.762 40.122 38.460 -0.166 0.000 1.284 225 Y HN 0.677 nan 8.280 nan 0.000 0.466 226 G N 1.078 109.892 108.800 0.022 0.000 2.390 226 G HA2 0.451 4.413 3.960 0.003 0.000 0.270 226 G HA3 0.451 4.413 3.960 0.003 0.000 0.270 226 G C -1.438 173.181 174.900 -0.468 0.000 1.211 226 G CA -0.123 44.889 45.100 -0.147 0.000 0.842 226 G HN 0.318 nan 8.290 nan 0.000 0.519 227 F N 0.668 120.110 119.950 -0.847 0.000 2.443 227 F HA 0.563 5.091 4.527 0.002 0.000 0.335 227 F C -0.388 174.782 175.800 -1.050 0.000 1.104 227 F CA -0.401 57.029 58.000 -0.949 0.000 1.013 227 F CB 1.966 40.008 39.000 -1.596 0.000 1.136 227 F HN 0.333 nan 8.300 nan 0.000 0.470 228 Y N -0.169 119.727 120.300 -0.673 0.000 2.499 228 Y HA 0.406 4.958 4.550 0.003 0.000 0.347 228 Y C 0.133 175.704 175.900 -0.548 0.000 0.987 228 Y CA -1.529 56.164 58.100 -0.679 0.000 1.044 228 Y CB 1.526 39.304 38.460 -1.137 0.000 1.245 228 Y HN 0.384 nan 8.280 nan 0.000 0.461 229 T N 2.533 117.045 114.554 -0.070 0.000 2.853 229 T HA -0.043 4.308 4.350 0.003 0.000 0.298 229 T C -0.104 174.678 174.700 0.136 0.000 0.978 229 T CA -0.079 62.061 62.100 0.066 0.000 1.152 229 T CB -0.246 68.696 68.868 0.122 0.000 0.914 229 T HN 0.472 nan 8.240 nan 0.000 0.539 230 H N 4.854 124.013 119.070 0.148 0.000 3.291 230 H HA 0.115 4.673 4.556 0.003 0.000 0.256 230 H C 1.075 176.550 175.328 0.246 0.000 1.315 230 H CA -0.567 55.672 56.048 0.318 0.000 1.521 230 H CB -0.288 29.656 29.762 0.304 0.000 1.621 230 H HN 0.406 nan 8.280 nan 0.000 0.498 231 V N 5.785 125.936 119.914 0.394 0.000 2.324 231 V HA -0.320 3.801 4.120 0.003 0.000 0.250 231 V C 2.233 178.549 176.094 0.371 0.000 1.060 231 V CA 2.038 64.539 62.300 0.335 0.000 1.042 231 V CB -0.957 31.031 31.823 0.276 0.000 0.650 231 V HN 0.587 nan 8.190 nan 0.000 0.450 232 F N 1.205 121.374 119.950 0.365 0.000 2.134 232 F HA -0.151 4.377 4.527 0.002 0.000 0.299 232 F C 2.589 178.517 175.800 0.214 0.000 1.097 232 F CA 1.577 59.745 58.000 0.279 0.000 1.264 232 F CB -0.317 38.852 39.000 0.282 0.000 1.001 232 F HN -0.028 nan 8.300 nan 0.000 0.479 233 R N 0.416 120.964 120.500 0.080 0.000 2.127 233 R HA -0.096 4.246 4.340 0.003 0.000 0.238 233 R C 1.881 178.110 176.300 -0.118 0.000 1.134 233 R CA 1.336 57.325 56.100 -0.185 0.000 0.975 233 R CB -0.935 29.221 30.300 -0.240 0.000 0.865 233 R HN 0.386 nan 8.270 nan 0.000 0.447 234 L N 0.525 121.759 121.223 0.018 0.000 2.700 234 L HA 0.129 4.470 4.340 0.003 0.000 0.234 234 L C 1.931 178.896 176.870 0.158 0.000 1.156 234 L CA -0.163 54.751 54.840 0.124 0.000 0.946 234 L CB 0.004 42.167 42.059 0.172 0.000 1.216 234 L HN -0.089 nan 8.230 nan 0.000 0.493 235 K N 1.515 121.900 120.400 -0.024 0.000 2.063 235 K HA -0.184 4.138 4.320 0.003 0.000 0.208 235 K C 1.876 178.456 176.600 -0.033 0.000 1.048 235 K CA 1.671 57.932 56.287 -0.043 0.000 0.928 235 K CB 0.042 32.419 32.500 -0.205 0.000 0.713 235 K HN 0.155 nan 8.250 nan 0.000 0.442 236 K N -1.122 119.246 120.400 -0.054 0.000 2.063 236 K HA -0.186 4.136 4.320 0.003 0.000 0.208 236 K C 2.011 178.632 176.600 0.035 0.000 1.048 236 K CA 1.635 57.908 56.287 -0.022 0.000 0.928 236 K CB -0.416 32.073 32.500 -0.017 0.000 0.713 236 K HN 0.330 nan 8.250 nan 0.000 0.442 237 W N 1.970 123.246 121.300 -0.040 0.000 2.381 237 W HA -0.108 4.554 4.660 0.002 0.000 0.301 237 W C 1.518 177.993 176.519 -0.073 0.000 1.205 237 W CA 1.136 58.459 57.345 -0.037 0.000 1.285 237 W CB -0.205 29.279 29.460 0.041 0.000 1.133 237 W HN -0.094 nan 8.180 nan 0.000 0.521 238 I N 0.664 121.173 120.570 -0.100 0.000 2.127 238 I HA -0.412 3.760 4.170 0.003 0.000 0.241 238 I C 2.573 178.402 176.117 -0.479 0.000 1.075 238 I CA 1.962 63.034 61.300 -0.380 0.000 1.334 238 I CB -0.912 37.031 38.000 -0.095 0.000 1.040 238 I HN 0.094 nan 8.210 nan 0.000 0.405 239 Q N 0.598 120.226 119.800 -0.287 0.000 2.135 239 Q HA -0.237 4.105 4.340 0.003 0.000 0.204 239 Q C 2.234 178.044 176.000 -0.317 0.000 0.981 239 Q CA 1.495 57.137 55.803 -0.268 0.000 0.856 239 Q CB -0.106 28.541 28.738 -0.152 0.000 0.902 239 Q HN 0.471 nan 8.270 nan 0.000 0.425 240 K N 0.001 120.209 120.400 -0.319 0.000 2.009 240 K HA -0.154 4.168 4.320 0.003 0.000 0.210 240 K C 2.115 178.479 176.600 -0.393 0.000 1.049 240 K CA 1.598 57.703 56.287 -0.302 0.000 0.929 240 K CB -0.243 32.115 32.500 -0.237 0.000 0.714 240 K HN 0.028 nan 8.250 nan 0.000 0.440 241 V N 1.853 121.407 119.914 -0.599 0.000 2.332 241 V HA -0.255 3.866 4.120 0.003 0.000 0.248 241 V C 2.179 177.966 176.094 -0.512 0.000 1.055 241 V CA 1.706 63.659 62.300 -0.578 0.000 1.038 241 V CB -0.447 30.758 31.823 -1.031 0.000 0.651 241 V HN 0.296 nan 8.190 nan 0.000 0.450 242 I N -0.206 119.945 120.570 -0.698 0.000 2.286 242 I HA -0.159 4.013 4.170 0.003 0.000 0.245 242 I C 2.144 178.102 176.117 -0.265 0.000 1.104 242 I CA 1.343 62.252 61.300 -0.652 0.000 1.397 242 I CB -0.478 37.056 38.000 -0.778 0.000 1.072 242 I HN 0.304 nan 8.210 nan 0.000 0.417 243 D N 0.510 120.752 120.400 -0.263 0.000 2.269 243 D HA -0.124 4.518 4.640 0.003 0.000 0.208 243 D C 1.910 178.086 176.300 -0.206 0.000 0.963 243 D CA 0.934 54.825 54.000 -0.181 0.000 0.864 243 D CB -0.037 40.663 40.800 -0.168 0.000 0.936 243 D HN 0.387 nan 8.370 nan 0.000 0.505 244 Q N -0.806 118.795 119.800 -0.331 0.000 2.282 244 Q HA 0.163 4.504 4.340 0.003 0.000 0.206 244 Q C -0.003 175.508 176.000 -0.816 0.000 0.878 244 Q CA 0.166 55.620 55.803 -0.580 0.000 0.944 244 Q CB 0.655 28.924 28.738 -0.781 0.000 1.100 244 Q HN 0.220 nan 8.270 nan 0.000 0.509 245 F N 0.000 119.950 119.950 0.000 0.000 2.286 245 F HA 0.000 4.529 4.527 0.003 0.000 0.279 245 F CA 0.000 58.070 58.000 0.116 0.000 1.383 245 F CB 0.000 39.085 39.000 0.142 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574