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 1t7f_1_A DATA FIRST_RESID 669 DATA SEQUENCE CQPIFLNVLE AIEPGVVCAG HDNNQPDSFA ALLSSLNELG ERQLVHVVKW DATA SEQUENCE AKALPGFRNL HVDDQMAVIQ YSWMGLMVFA MGWRSFTNVN SRMLYFAPDL DATA SEQUENCE VFNEYRMHKS RMYSQCVRMR HLSQEFGWLQ ITPQEFLCMK ALLLFSIIPV DATA SEQUENCE DGLKNQKFFD ELRMNYIKEL DRIIACKRKN PTSCSRRFYQ LTKLLDSVQP DATA SEQUENCE IARELHQFTF DLLIKSHMVS VDFPEMMAEI ISVQVPKILS GKVKPIYFHT 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 669 C HA 0.000 nan 4.460 nan 0.000 0.325 669 C C 0.000 175.002 174.990 0.020 0.000 1.270 669 C CA 0.000 59.027 59.018 0.015 0.000 1.963 669 C CB 0.000 27.748 27.740 0.013 0.000 2.134 670 Q N 5.470 125.282 119.800 0.020 0.000 2.332 670 Q HA 0.281 4.616 4.340 -0.008 0.000 0.263 670 Q C -1.947 174.072 176.000 0.033 0.000 0.979 670 Q CA -0.946 54.872 55.803 0.025 0.000 0.885 670 Q CB 1.260 30.011 28.738 0.021 0.000 1.218 670 Q HN 0.652 nan 8.270 nan 0.000 0.405 671 P HA 0.085 nan 4.420 nan 0.000 0.247 671 P C 0.734 178.074 177.300 0.066 0.000 1.756 671 P CA -0.235 62.901 63.100 0.060 0.000 1.117 671 P CB 0.171 31.910 31.700 0.066 0.000 1.869 672 I N 1.571 122.180 120.570 0.065 0.000 2.087 672 I HA -0.293 3.872 4.170 -0.008 0.000 0.240 672 I C 2.074 178.238 176.117 0.078 0.000 1.054 672 I CA 1.622 62.958 61.300 0.060 0.000 1.311 672 I CB -1.521 36.514 38.000 0.057 0.000 1.024 672 I HN 0.148 nan 8.210 nan 0.000 0.402 673 F N 1.467 121.396 119.950 -0.035 0.000 2.065 673 F HA -0.236 4.286 4.527 -0.008 0.000 0.298 673 F C 2.508 178.296 175.800 -0.020 0.000 1.112 673 F CA 1.727 59.695 58.000 -0.053 0.000 1.212 673 F CB -0.513 38.429 39.000 -0.095 0.000 0.975 673 F HN -0.084 nan 8.300 nan 0.000 0.476 674 L N 0.033 121.276 121.223 0.034 0.000 2.083 674 L HA -0.258 4.078 4.340 -0.008 0.000 0.209 674 L C 2.218 179.045 176.870 -0.073 0.000 1.083 674 L CA 1.191 56.001 54.840 -0.049 0.000 0.752 674 L CB -0.786 41.318 42.059 0.075 0.000 0.899 674 L HN 0.188 nan 8.230 nan 0.000 0.433 675 N N -0.344 118.338 118.700 -0.030 0.000 2.104 675 N HA -0.165 4.570 4.740 -0.008 0.000 0.190 675 N C 1.808 177.287 175.510 -0.051 0.000 1.024 675 N CA 1.296 54.333 53.050 -0.021 0.000 0.853 675 N CB -0.473 38.014 38.487 -0.001 0.000 1.008 675 N HN 0.093 nan 8.380 nan 0.000 0.424 676 V N 1.507 121.360 119.914 -0.101 0.000 2.307 676 V HA -0.160 3.955 4.120 -0.008 0.000 0.245 676 V C 2.385 178.401 176.094 -0.129 0.000 1.045 676 V CA 1.167 63.397 62.300 -0.116 0.000 1.024 676 V CB -0.578 31.154 31.823 -0.151 0.000 0.651 676 V HN 0.262 nan 8.190 nan 0.000 0.449 677 L N -0.074 121.008 121.223 -0.235 0.000 2.042 677 L HA -0.241 4.094 4.340 -0.008 0.000 0.210 677 L C 2.607 179.477 176.870 -0.000 0.000 1.076 677 L CA 2.213 56.971 54.840 -0.137 0.000 0.749 677 L CB -0.632 41.287 42.059 -0.232 0.000 0.893 677 L HN 0.481 nan 8.230 nan 0.000 0.432 678 E N 0.394 120.587 120.200 -0.013 0.000 2.072 678 E HA -0.203 4.142 4.350 -0.008 0.000 0.191 678 E C 2.233 178.862 176.600 0.047 0.000 0.985 678 E CA 1.057 57.477 56.400 0.033 0.000 0.801 678 E CB 0.045 29.762 29.700 0.029 0.000 0.750 678 E HN 0.435 nan 8.360 nan 0.000 0.452 679 A N 1.458 124.294 122.820 0.028 0.000 1.933 679 A HA -0.134 4.182 4.320 -0.008 0.000 0.218 679 A C 2.168 179.790 177.584 0.063 0.000 1.175 679 A CA 1.469 53.528 52.037 0.036 0.000 0.628 679 A CB -0.717 18.292 19.000 0.016 0.000 0.814 679 A HN 0.548 nan 8.150 nan 0.000 0.444 680 I N -2.959 117.663 120.570 0.087 0.000 3.793 680 I HA 0.223 4.388 4.170 -0.008 0.000 0.315 680 I C 0.525 176.806 176.117 0.274 0.000 1.275 680 I CA -0.075 61.317 61.300 0.154 0.000 1.214 680 I CB -0.198 37.871 38.000 0.116 0.000 1.018 680 I HN 0.085 nan 8.210 nan 0.000 0.439 681 E N 4.006 124.330 120.200 0.207 0.000 2.493 681 E HA 0.160 4.505 4.350 -0.008 0.000 0.255 681 E C -2.112 174.546 176.600 0.096 0.000 0.999 681 E CA -1.455 55.029 56.400 0.141 0.000 0.934 681 E CB 0.155 29.915 29.700 0.100 0.000 0.940 681 E HN 0.253 nan 8.360 nan 0.000 0.473 682 P HA 0.129 nan 4.420 nan 0.000 0.267 682 P C -0.052 177.254 177.300 0.010 0.000 1.200 682 P CA 0.020 63.155 63.100 0.058 0.000 0.772 682 P CB 0.964 32.662 31.700 -0.003 0.000 0.855 683 G N 0.747 109.556 108.800 0.015 0.000 2.494 683 G HA2 0.323 4.279 3.960 -0.008 0.000 0.270 683 G HA3 0.323 4.279 3.960 -0.008 0.000 0.270 683 G C -0.522 174.332 174.900 -0.077 0.000 1.423 683 G CA -0.596 44.498 45.100 -0.010 0.000 1.055 683 G HN 0.392 nan 8.290 nan 0.000 0.536 684 V N -0.405 119.481 119.914 -0.048 0.000 2.655 684 V HA 0.264 4.379 4.120 -0.008 0.000 0.300 684 V C 0.137 176.171 176.094 -0.100 0.000 1.044 684 V CA -0.047 62.225 62.300 -0.047 0.000 1.095 684 V CB 1.083 32.906 31.823 -0.000 0.000 0.952 684 V HN 0.349 nan 8.190 nan 0.000 0.485 685 V N 4.375 124.225 119.914 -0.106 0.000 2.487 685 V HA 0.370 4.485 4.120 -0.008 0.000 0.298 685 V C -0.076 175.996 176.094 -0.037 0.000 1.028 685 V CA -0.559 61.666 62.300 -0.124 0.000 0.860 685 V CB 1.696 33.392 31.823 -0.213 0.000 0.991 685 V HN 1.007 nan 8.190 nan 0.000 0.427 686 C N 2.925 122.217 119.300 -0.014 0.000 2.364 686 C HA 0.670 5.125 4.460 -0.008 0.000 0.356 686 C C 1.688 176.681 174.990 0.005 0.000 1.201 686 C CA 0.144 59.162 59.018 -0.000 0.000 2.227 686 C CB 1.324 29.069 27.740 0.007 0.000 2.387 686 C HN 1.028 nan 8.230 nan 0.000 0.546 687 A N 1.022 123.847 122.820 0.009 0.000 2.030 687 A HA 0.440 4.755 4.320 -0.008 0.000 0.215 687 A C 1.752 179.355 177.584 0.031 0.000 1.164 687 A CA 1.142 53.186 52.037 0.013 0.000 0.697 687 A CB -0.774 18.229 19.000 0.004 0.000 0.827 687 A HN 2.137 nan 8.150 nan 0.000 0.457 688 G N -1.283 107.542 108.800 0.041 0.000 2.136 688 G HA2 -0.283 3.672 3.960 -0.008 0.000 0.242 688 G HA3 -0.283 3.672 3.960 -0.008 0.000 0.242 688 G C 0.098 175.026 174.900 0.047 0.000 0.989 688 G CA 0.489 45.608 45.100 0.031 0.000 0.682 688 G HN 1.003 nan 8.290 nan 0.000 0.522 689 H N 0.914 119.971 119.070 -0.021 0.000 2.732 689 H HA 0.470 5.021 4.556 -0.009 0.000 0.351 689 H C -0.003 175.317 175.328 -0.014 0.000 1.090 689 H CA 0.356 56.393 56.048 -0.019 0.000 1.431 689 H CB 1.026 30.783 29.762 -0.008 0.000 1.447 689 H HN 0.093 nan 8.280 nan 0.000 0.582 690 D N 3.248 123.258 120.400 -0.651 0.000 2.411 690 D HA 0.021 4.656 4.640 -0.008 0.000 0.225 690 D C 0.036 176.059 176.300 -0.462 0.000 1.156 690 D CA -0.155 53.598 54.000 -0.411 0.000 0.874 690 D CB 0.026 40.653 40.800 -0.287 0.000 1.034 690 D HN 0.566 nan 8.370 nan 0.000 0.502 691 N N 3.055 121.657 118.700 -0.164 0.000 2.521 691 N HA -0.034 4.701 4.740 -0.008 0.000 0.188 691 N C 0.628 176.127 175.510 -0.019 0.000 1.146 691 N CA 0.125 53.172 53.050 -0.005 0.000 0.893 691 N CB 0.298 38.828 38.487 0.073 0.000 0.975 691 N HN 0.483 nan 8.380 nan 0.000 0.451 692 N N 0.489 119.156 118.700 -0.056 0.000 2.424 692 N HA -0.013 4.722 4.740 -0.008 0.000 0.178 692 N C 0.179 175.670 175.510 -0.032 0.000 1.060 692 N CA 0.411 53.440 53.050 -0.035 0.000 0.901 692 N CB 0.406 38.870 38.487 -0.037 0.000 0.979 692 N HN 0.247 nan 8.380 nan 0.000 0.451 693 Q N 1.273 121.041 119.800 -0.053 0.000 2.259 693 Q HA 0.382 4.717 4.340 -0.008 0.000 0.246 693 Q C -2.154 173.853 176.000 0.011 0.000 0.920 693 Q CA -1.666 54.118 55.803 -0.032 0.000 0.895 693 Q CB 0.414 29.115 28.738 -0.062 0.000 1.220 693 Q HN 0.041 nan 8.270 nan 0.000 0.439 694 P HA 0.013 nan 4.420 nan 0.000 0.269 694 P C -0.750 176.608 177.300 0.096 0.000 1.209 694 P CA -0.059 63.080 63.100 0.065 0.000 0.776 694 P CB 0.522 32.257 31.700 0.058 0.000 0.876 695 D N 0.682 121.171 120.400 0.148 0.000 2.443 695 D HA 0.200 4.835 4.640 -0.008 0.000 0.239 695 D C 0.255 176.616 176.300 0.100 0.000 1.136 695 D CA 0.781 54.861 54.000 0.133 0.000 0.879 695 D CB 0.341 41.226 40.800 0.142 0.000 1.195 695 D HN 0.360 nan 8.370 nan 0.000 0.443 696 S N 0.779 116.524 115.700 0.075 0.000 2.541 696 S HA 0.249 4.714 4.470 -0.008 0.000 0.271 696 S C 0.429 175.085 174.600 0.093 0.000 1.133 696 S CA -0.912 57.340 58.200 0.086 0.000 0.876 696 S CB 1.101 64.351 63.200 0.083 0.000 1.105 696 S HN 0.300 nan 8.310 nan 0.000 0.470 697 F N 2.862 122.806 119.950 -0.011 0.000 2.065 697 F HA -0.019 4.502 4.527 -0.009 0.000 0.298 697 F C 2.450 178.262 175.800 0.020 0.000 1.112 697 F CA 2.517 60.517 58.000 -0.000 0.000 1.212 697 F CB -0.978 38.025 39.000 0.005 0.000 0.975 697 F HN 0.861 nan 8.300 nan 0.000 0.476 698 A N 0.480 123.262 122.820 -0.063 0.000 1.883 698 A HA -0.121 4.194 4.320 -0.008 0.000 0.217 698 A C 2.445 179.930 177.584 -0.164 0.000 1.186 698 A CA 2.348 54.280 52.037 -0.174 0.000 0.624 698 A CB -1.691 17.312 19.000 0.006 0.000 0.822 698 A HN 0.595 nan 8.150 nan 0.000 0.444 699 A N -0.480 122.309 122.820 -0.051 0.000 1.898 699 A HA -0.005 4.310 4.320 -0.008 0.000 0.216 699 A C 2.203 179.805 177.584 0.029 0.000 1.181 699 A CA 1.472 53.521 52.037 0.019 0.000 0.620 699 A CB -0.605 18.450 19.000 0.091 0.000 0.819 699 A HN 0.472 nan 8.150 nan 0.000 0.442 700 L N -0.645 120.554 121.223 -0.040 0.000 2.017 700 L HA -0.156 4.179 4.340 -0.008 0.000 0.208 700 L C 2.459 179.227 176.870 -0.170 0.000 1.073 700 L CA 0.766 55.536 54.840 -0.116 0.000 0.745 700 L CB -0.434 41.556 42.059 -0.115 0.000 0.894 700 L HN 0.300 nan 8.230 nan 0.000 0.432 701 L N -0.872 120.167 121.223 -0.306 0.000 2.156 701 L HA -0.114 4.221 4.340 -0.008 0.000 0.208 701 L C 2.647 179.319 176.870 -0.329 0.000 1.095 701 L CA 1.398 56.025 54.840 -0.354 0.000 0.770 701 L CB -1.016 40.692 42.059 -0.585 0.000 0.914 701 L HN 0.231 nan 8.230 nan 0.000 0.439 702 S N -0.514 115.022 115.700 -0.275 0.000 2.383 702 S HA -0.126 4.339 4.470 -0.008 0.000 0.227 702 S C 2.188 176.690 174.600 -0.163 0.000 1.026 702 S CA 1.311 59.377 58.200 -0.224 0.000 0.981 702 S CB 0.063 63.181 63.200 -0.136 0.000 0.818 702 S HN 0.381 nan 8.310 nan 0.000 0.472 703 S N 1.454 117.094 115.700 -0.100 0.000 2.387 703 S HA 0.117 4.583 4.470 -0.008 0.000 0.226 703 S C 1.767 176.280 174.600 -0.146 0.000 1.026 703 S CA 0.656 58.822 58.200 -0.057 0.000 0.972 703 S CB -0.301 62.928 63.200 0.049 0.000 0.814 703 S HN 0.352 nan 8.310 nan 0.000 0.477 704 L N 1.621 122.706 121.223 -0.229 0.000 2.046 704 L HA -0.133 4.203 4.340 -0.008 0.000 0.208 704 L C 2.179 178.924 176.870 -0.208 0.000 1.077 704 L CA 0.875 55.538 54.840 -0.295 0.000 0.747 704 L CB -0.597 41.225 42.059 -0.395 0.000 0.896 704 L HN 0.251 nan 8.230 nan 0.000 0.432 705 N N -0.125 118.430 118.700 -0.242 0.000 2.120 705 N HA -0.222 4.513 4.740 -0.008 0.000 0.188 705 N C 1.809 177.228 175.510 -0.151 0.000 1.024 705 N CA 1.224 54.124 53.050 -0.249 0.000 0.852 705 N CB -0.192 38.004 38.487 -0.484 0.000 1.003 705 N HN 0.266 nan 8.380 nan 0.000 0.424 706 E N 0.879 121.002 120.200 -0.129 0.000 2.110 706 E HA -0.093 4.253 4.350 -0.008 0.000 0.193 706 E C 1.846 178.416 176.600 -0.050 0.000 0.988 706 E CA 0.522 56.878 56.400 -0.073 0.000 0.804 706 E CB -0.423 29.245 29.700 -0.053 0.000 0.745 706 E HN 0.229 nan 8.360 nan 0.000 0.458 707 L N -0.100 121.087 121.223 -0.060 0.000 2.083 707 L HA 0.066 4.401 4.340 -0.008 0.000 0.209 707 L C 2.153 179.015 176.870 -0.012 0.000 1.083 707 L CA 2.315 57.135 54.840 -0.033 0.000 0.752 707 L CB -1.006 41.021 42.059 -0.053 0.000 0.899 707 L HN 0.238 nan 8.230 nan 0.000 0.433 708 G N -1.148 107.637 108.800 -0.026 0.000 2.418 708 G HA2 -0.339 3.616 3.960 -0.008 0.000 0.217 708 G HA3 -0.339 3.616 3.960 -0.008 0.000 0.217 708 G C 1.485 176.352 174.900 -0.054 0.000 1.158 708 G CA 0.863 45.962 45.100 -0.003 0.000 0.771 708 G HN 0.477 nan 8.290 nan 0.000 0.545 709 E N 0.499 120.659 120.200 -0.067 0.000 2.077 709 E HA -0.080 4.266 4.350 -0.008 0.000 0.193 709 E C 2.645 179.235 176.600 -0.017 0.000 0.989 709 E CA 1.016 57.376 56.400 -0.066 0.000 0.800 709 E CB -0.136 29.534 29.700 -0.050 0.000 0.746 709 E HN 0.430 nan 8.360 nan 0.000 0.452 710 R N -0.265 120.245 120.500 0.015 0.000 2.075 710 R HA -0.077 4.258 4.340 -0.008 0.000 0.232 710 R C 2.498 178.890 176.300 0.154 0.000 1.126 710 R CA 1.370 57.516 56.100 0.077 0.000 0.963 710 R CB -0.217 30.124 30.300 0.067 0.000 0.858 710 R HN 0.246 nan 8.270 nan 0.000 0.435 711 Q N 0.582 120.439 119.800 0.094 0.000 2.167 711 Q HA -0.120 4.215 4.340 -0.008 0.000 0.202 711 Q C 2.171 178.244 176.000 0.122 0.000 0.970 711 Q CA 0.880 56.749 55.803 0.110 0.000 0.855 711 Q CB -0.201 28.579 28.738 0.071 0.000 0.911 711 Q HN 0.201 nan 8.270 nan 0.000 0.438 712 L N 0.328 121.581 121.223 0.051 0.000 2.079 712 L HA -0.146 4.189 4.340 -0.008 0.000 0.210 712 L C 2.172 179.064 176.870 0.036 0.000 1.081 712 L CA 1.303 56.148 54.840 0.009 0.000 0.752 712 L CB -0.613 41.375 42.059 -0.119 0.000 0.896 712 L HN -0.064 nan 8.230 nan 0.000 0.433 713 V N -0.722 119.214 119.914 0.036 0.000 2.343 713 V HA -0.336 3.779 4.120 -0.008 0.000 0.247 713 V C 2.396 178.470 176.094 -0.033 0.000 1.051 713 V CA 2.141 64.431 62.300 -0.017 0.000 1.036 713 V CB -0.890 30.897 31.823 -0.059 0.000 0.654 713 V HN 0.559 nan 8.190 nan 0.000 0.451 714 H N -0.967 118.122 119.070 0.031 0.000 2.423 714 H HA -0.059 4.492 4.556 -0.008 0.000 0.297 714 H C 2.147 177.532 175.328 0.095 0.000 1.075 714 H CA 1.540 57.618 56.048 0.050 0.000 1.342 714 H CB -0.226 29.550 29.762 0.023 0.000 1.395 714 H HN 0.217 nan 8.280 nan 0.000 0.530 715 V N -0.128 119.905 119.914 0.197 0.000 2.343 715 V HA -0.215 3.900 4.120 -0.008 0.000 0.247 715 V C 2.270 178.512 176.094 0.247 0.000 1.051 715 V CA 1.404 63.844 62.300 0.233 0.000 1.036 715 V CB -0.431 31.501 31.823 0.182 0.000 0.654 715 V HN 0.270 nan 8.190 nan 0.000 0.451 716 V N -0.106 119.880 119.914 0.121 0.000 2.343 716 V HA -0.266 3.849 4.120 -0.008 0.000 0.247 716 V C 2.389 178.494 176.094 0.018 0.000 1.051 716 V CA 2.054 64.384 62.300 0.051 0.000 1.036 716 V CB -0.716 31.126 31.823 0.032 0.000 0.654 716 V HN 0.549 nan 8.190 nan 0.000 0.451 717 K N -1.059 119.368 120.400 0.044 0.000 2.097 717 K HA -0.233 4.082 4.320 -0.008 0.000 0.206 717 K C 1.930 178.565 176.600 0.058 0.000 1.049 717 K CA 1.935 58.239 56.287 0.028 0.000 0.933 717 K CB -0.316 32.187 32.500 0.005 0.000 0.717 717 K HN 0.640 nan 8.250 nan 0.000 0.442 718 W N 1.693 122.947 121.300 -0.078 0.000 2.378 718 W HA -0.149 4.507 4.660 -0.007 0.000 0.313 718 W C 2.215 178.618 176.519 -0.192 0.000 1.197 718 W CA 1.878 59.169 57.345 -0.090 0.000 1.304 718 W CB -0.513 28.916 29.460 -0.052 0.000 1.148 718 W HN 0.041 nan 8.180 nan 0.000 0.494 719 A N 1.042 123.614 122.820 -0.413 0.000 1.883 719 A HA -0.263 4.052 4.320 -0.008 0.000 0.217 719 A C 1.966 178.850 177.584 -1.167 0.000 1.186 719 A CA 2.246 53.635 52.037 -1.080 0.000 0.624 719 A CB -0.896 17.554 19.000 -0.917 0.000 0.822 719 A HN 0.422 nan 8.150 nan 0.000 0.444 720 K N -0.522 119.507 120.400 -0.620 0.000 2.280 720 K HA -0.024 4.291 4.320 -0.008 0.000 0.202 720 K C 1.652 178.185 176.600 -0.112 0.000 1.047 720 K CA 0.940 57.099 56.287 -0.212 0.000 0.942 720 K CB -0.217 32.270 32.500 -0.021 0.000 0.739 720 K HN 0.468 nan 8.250 nan 0.000 0.457 721 A N 0.783 123.473 122.820 -0.216 0.000 2.308 721 A HA 0.178 4.493 4.320 -0.008 0.000 0.217 721 A C 0.624 178.105 177.584 -0.171 0.000 1.216 721 A CA -0.243 51.713 52.037 -0.135 0.000 0.864 721 A CB 0.067 19.009 19.000 -0.098 0.000 0.902 721 A HN 0.073 nan 8.150 nan 0.000 0.499 722 L N 1.032 122.088 121.223 -0.278 0.000 2.426 722 L HA 0.225 4.560 4.340 -0.008 0.000 0.271 722 L C -2.238 174.690 176.870 0.097 0.000 1.169 722 L CA -1.887 52.851 54.840 -0.170 0.000 0.836 722 L CB 0.577 42.467 42.059 -0.282 0.000 1.112 722 L HN 0.035 nan 8.230 nan 0.000 0.465 723 P HA 0.008 nan 4.420 nan 0.000 0.261 723 P C 0.686 178.149 177.300 0.271 0.000 1.183 723 P CA 0.830 64.046 63.100 0.193 0.000 0.761 723 P CB 0.651 32.478 31.700 0.213 0.000 0.785 724 G N 2.839 111.734 108.800 0.157 0.000 2.184 724 G HA2 -0.387 3.569 3.960 -0.008 0.000 0.264 724 G HA3 -0.387 3.569 3.960 -0.008 0.000 0.264 724 G C 0.869 175.838 174.900 0.116 0.000 0.975 724 G CA 0.260 45.422 45.100 0.103 0.000 0.642 724 G HN 0.501 nan 8.290 nan 0.000 0.536 725 F N 1.426 121.409 119.950 0.056 0.000 2.161 725 F HA 0.026 4.549 4.527 -0.008 0.000 0.300 725 F C 2.617 178.439 175.800 0.037 0.000 1.089 725 F CA 2.195 60.236 58.000 0.069 0.000 1.282 725 F CB -0.108 38.920 39.000 0.047 0.000 1.010 725 F HN 0.223 nan 8.300 nan 0.000 0.485 726 R N 0.046 120.585 120.500 0.064 0.000 2.285 726 R HA -0.094 4.241 4.340 -0.008 0.000 0.213 726 R C 1.542 177.763 176.300 -0.131 0.000 1.068 726 R CA 0.786 56.863 56.100 -0.038 0.000 1.004 726 R CB -0.444 29.868 30.300 0.021 0.000 0.873 726 R HN 0.315 nan 8.270 nan 0.000 0.467 727 N N 0.622 119.227 118.700 -0.158 0.000 2.396 727 N HA -0.048 4.687 4.740 -0.008 0.000 0.180 727 N C 0.463 175.830 175.510 -0.239 0.000 1.028 727 N CA 0.683 53.574 53.050 -0.264 0.000 0.893 727 N CB 0.089 38.392 38.487 -0.308 0.000 0.967 727 N HN 0.174 nan 8.380 nan 0.000 0.440 728 L N 1.193 122.312 121.223 -0.173 0.000 2.439 728 L HA 0.057 4.393 4.340 -0.008 0.000 0.269 728 L C 1.130 178.007 176.870 0.012 0.000 1.179 728 L CA -0.410 54.405 54.840 -0.043 0.000 0.828 728 L CB 0.384 42.333 42.059 -0.182 0.000 1.106 728 L HN 0.237 nan 8.230 nan 0.000 0.467 729 H N 1.763 120.873 119.070 0.067 0.000 2.897 729 H HA -0.054 4.497 4.556 -0.008 0.000 0.347 729 H C 0.850 176.172 175.328 -0.010 0.000 1.068 729 H CA 0.381 56.460 56.048 0.051 0.000 1.426 729 H CB 1.539 31.345 29.762 0.074 0.000 1.410 729 H HN 0.484 nan 8.280 nan 0.000 0.597 730 V N 4.859 124.728 119.914 -0.075 0.000 2.380 730 V HA -0.292 3.823 4.120 -0.008 0.000 0.251 730 V C 1.385 177.592 176.094 0.189 0.000 1.063 730 V CA 2.643 64.962 62.300 0.032 0.000 1.055 730 V CB -0.275 31.524 31.823 -0.041 0.000 0.657 730 V HN 0.750 nan 8.190 nan 0.000 0.455 731 D N -0.123 120.553 120.400 0.459 0.000 2.178 731 D HA -0.121 4.514 4.640 -0.008 0.000 0.201 731 D C 1.834 178.203 176.300 0.114 0.000 0.980 731 D CA 1.445 55.572 54.000 0.212 0.000 0.842 731 D CB -0.251 40.590 40.800 0.068 0.000 0.948 731 D HN 0.544 nan 8.370 nan 0.000 0.472 732 D N -0.033 120.451 120.400 0.139 0.000 2.194 732 D HA -0.052 4.583 4.640 -0.008 0.000 0.204 732 D C 1.967 178.320 176.300 0.088 0.000 0.964 732 D CA 0.425 54.480 54.000 0.092 0.000 0.846 732 D CB -0.148 40.719 40.800 0.112 0.000 0.962 732 D HN 0.308 nan 8.370 nan 0.000 0.490 733 Q N -0.123 119.693 119.800 0.026 0.000 2.084 733 Q HA -0.148 4.187 4.340 -0.008 0.000 0.202 733 Q C 2.095 178.223 176.000 0.214 0.000 0.978 733 Q CA 1.120 56.919 55.803 -0.006 0.000 0.844 733 Q CB -0.106 28.582 28.738 -0.083 0.000 0.898 733 Q HN 0.172 nan 8.270 nan 0.000 0.426 734 M N 0.569 120.246 119.600 0.129 0.000 2.067 734 M HA -0.162 4.313 4.480 -0.008 0.000 0.260 734 M C 2.057 178.364 176.300 0.012 0.000 1.069 734 M CA 1.939 57.289 55.300 0.083 0.000 1.117 734 M CB -0.453 32.174 32.600 0.045 0.000 1.334 734 M HN 0.191 nan 8.290 nan 0.000 0.407 735 A N -0.485 122.320 122.820 -0.026 0.000 1.873 735 A HA -0.183 4.132 4.320 -0.008 0.000 0.218 735 A C 2.200 179.711 177.584 -0.122 0.000 1.193 735 A CA 2.855 54.783 52.037 -0.182 0.000 0.629 735 A CB -1.856 17.153 19.000 0.015 0.000 0.826 735 A HN 0.657 nan 8.150 nan 0.000 0.447 736 V N -1.586 118.412 119.914 0.139 0.000 2.392 736 V HA -0.254 3.861 4.120 -0.008 0.000 0.249 736 V C 2.267 178.486 176.094 0.209 0.000 1.059 736 V CA 2.086 64.537 62.300 0.252 0.000 1.051 736 V CB -1.011 31.043 31.823 0.385 0.000 0.658 736 V HN 0.504 nan 8.190 nan 0.000 0.455 737 I N 0.150 120.838 120.570 0.197 0.000 2.202 737 I HA -0.230 3.935 4.170 -0.008 0.000 0.242 737 I C 3.001 179.265 176.117 0.245 0.000 1.091 737 I CA 1.936 63.360 61.300 0.206 0.000 1.368 737 I CB -0.460 37.646 38.000 0.177 0.000 1.058 737 I HN 0.326 nan 8.210 nan 0.000 0.410 738 Q N -0.318 119.532 119.800 0.082 0.000 2.170 738 Q HA -0.209 4.126 4.340 -0.008 0.000 0.203 738 Q C 1.883 178.027 176.000 0.240 0.000 0.976 738 Q CA 1.595 57.450 55.803 0.087 0.000 0.858 738 Q CB -0.031 28.561 28.738 -0.244 0.000 0.907 738 Q HN 0.532 nan 8.270 nan 0.000 0.433 739 Y N -0.952 119.495 120.300 0.244 0.000 2.436 739 Y HA 0.014 4.559 4.550 -0.008 0.000 0.288 739 Y C 2.446 178.369 175.900 0.039 0.000 1.112 739 Y CA 0.818 58.980 58.100 0.105 0.000 1.220 739 Y CB -0.058 38.422 38.460 0.034 0.000 1.073 739 Y HN 0.097 nan 8.280 nan 0.000 0.552 740 S N 0.145 115.985 115.700 0.233 0.000 2.535 740 S HA -0.060 4.406 4.470 -0.008 0.000 0.214 740 S C 1.703 176.349 174.600 0.076 0.000 0.980 740 S CA -0.155 58.111 58.200 0.111 0.000 0.907 740 S CB -0.994 62.270 63.200 0.107 0.000 0.790 740 S HN 0.619 nan 8.310 nan 0.000 0.510 741 W N 1.336 122.717 121.300 0.136 0.000 2.321 741 W HA -0.184 4.470 4.660 -0.009 0.000 0.306 741 W C 1.666 178.249 176.519 0.105 0.000 1.217 741 W CA 1.129 58.540 57.345 0.110 0.000 1.257 741 W CB -1.183 28.341 29.460 0.108 0.000 1.145 741 W HN 0.398 nan 8.180 nan 0.000 0.509 742 M N 2.708 121.848 119.600 -0.767 0.000 2.065 742 M HA 0.028 4.503 4.480 -0.008 0.000 0.259 742 M C 2.478 178.627 176.300 -0.251 0.000 1.069 742 M CA 3.037 57.924 55.300 -0.688 0.000 1.110 742 M CB -1.314 30.639 32.600 -1.079 0.000 1.328 742 M HN 0.028 nan 8.290 nan 0.000 0.405 743 G N -0.076 108.600 108.800 -0.206 0.000 2.446 743 G HA2 -0.184 3.771 3.960 -0.008 0.000 0.217 743 G HA3 -0.184 3.771 3.960 -0.008 0.000 0.217 743 G C 1.536 176.448 174.900 0.020 0.000 1.168 743 G CA 1.197 46.247 45.100 -0.082 0.000 0.771 743 G HN 0.501 nan 8.290 nan 0.000 0.551 744 L N -0.218 121.020 121.223 0.024 0.000 2.012 744 L HA -0.117 4.218 4.340 -0.008 0.000 0.210 744 L C 3.137 180.073 176.870 0.110 0.000 1.073 744 L CA 1.434 56.305 54.840 0.051 0.000 0.748 744 L CB -0.322 41.757 42.059 0.033 0.000 0.891 744 L HN 0.242 nan 8.230 nan 0.000 0.431 745 M N -1.414 118.260 119.600 0.123 0.000 2.229 745 M HA -0.158 4.317 4.480 -0.008 0.000 0.264 745 M C 2.247 178.640 176.300 0.155 0.000 1.063 745 M CA 1.130 56.517 55.300 0.145 0.000 1.114 745 M CB -0.280 32.446 32.600 0.211 0.000 1.387 745 M HN 0.079 nan 8.290 nan 0.000 0.420 746 V N -0.192 119.807 119.914 0.142 0.000 2.358 746 V HA -0.240 3.875 4.120 -0.008 0.000 0.246 746 V C 2.123 178.355 176.094 0.230 0.000 1.047 746 V CA 1.681 64.065 62.300 0.140 0.000 1.035 746 V CB -0.688 31.186 31.823 0.085 0.000 0.658 746 V HN 0.336 nan 8.190 nan 0.000 0.452 747 F N 1.501 121.530 119.950 0.132 0.000 2.102 747 F HA -0.169 4.353 4.527 -0.008 0.000 0.298 747 F C 2.298 178.312 175.800 0.357 0.000 1.105 747 F CA 1.493 59.658 58.000 0.274 0.000 1.239 747 F CB -0.594 38.535 39.000 0.215 0.000 0.991 747 F HN 0.084 nan 8.300 nan 0.000 0.474 748 A N 0.252 123.285 122.820 0.355 0.000 1.933 748 A HA -0.198 4.118 4.320 -0.008 0.000 0.218 748 A C 2.324 179.948 177.584 0.066 0.000 1.175 748 A CA 1.650 53.851 52.037 0.272 0.000 0.628 748 A CB -0.840 18.284 19.000 0.207 0.000 0.814 748 A HN 0.489 nan 8.150 nan 0.000 0.444 749 M N 0.214 119.847 119.600 0.054 0.000 2.159 749 M HA -0.112 4.364 4.480 -0.008 0.000 0.263 749 M C 2.047 178.278 176.300 -0.114 0.000 1.063 749 M CA 1.963 57.236 55.300 -0.046 0.000 1.110 749 M CB -1.324 31.234 32.600 -0.071 0.000 1.374 749 M HN 0.389 nan 8.290 nan 0.000 0.411 750 G N -0.280 108.502 108.800 -0.029 0.000 2.418 750 G HA2 -0.289 3.666 3.960 -0.008 0.000 0.217 750 G HA3 -0.289 3.666 3.960 -0.008 0.000 0.217 750 G C 1.468 176.255 174.900 -0.188 0.000 1.158 750 G CA 0.675 45.796 45.100 0.035 0.000 0.771 750 G HN 0.718 nan 8.290 nan 0.000 0.545 751 W N 1.549 122.341 121.300 -0.847 0.000 2.358 751 W HA -0.047 4.608 4.660 -0.007 0.000 0.303 751 W C 2.559 178.630 176.519 -0.746 0.000 1.208 751 W CA 1.078 57.614 57.345 -1.348 0.000 1.274 751 W CB -0.070 28.220 29.460 -1.950 0.000 1.138 751 W HN 0.165 nan 8.180 nan 0.000 0.515 752 R N 0.243 120.434 120.500 -0.516 0.000 2.081 752 R HA -0.135 4.200 4.340 -0.008 0.000 0.235 752 R C 2.446 178.399 176.300 -0.579 0.000 1.131 752 R CA 1.966 57.730 56.100 -0.560 0.000 0.960 752 R CB -0.728 29.391 30.300 -0.301 0.000 0.856 752 R HN 0.056 nan 8.270 nan 0.000 0.436 753 S N 0.685 116.172 115.700 -0.355 0.000 2.382 753 S HA -0.147 4.318 4.470 -0.008 0.000 0.228 753 S C 1.474 175.898 174.600 -0.293 0.000 1.027 753 S CA 1.195 59.246 58.200 -0.248 0.000 0.991 753 S CB -0.281 62.818 63.200 -0.168 0.000 0.823 753 S HN 0.301 nan 8.310 nan 0.000 0.469 754 F N 3.079 122.738 119.950 -0.485 0.000 2.098 754 F HA -0.125 4.397 4.527 -0.008 0.000 0.294 754 F C 2.678 178.124 175.800 -0.590 0.000 1.107 754 F CA 1.916 59.621 58.000 -0.492 0.000 1.234 754 F CB -1.278 37.422 39.000 -0.501 0.000 1.002 754 F HN 0.282 nan 8.300 nan 0.000 0.472 755 T N -1.186 112.666 114.554 -1.170 0.000 2.821 755 T HA -0.146 4.199 4.350 -0.008 0.000 0.267 755 T C 1.714 175.917 174.700 -0.828 0.000 1.046 755 T CA 1.543 62.926 62.100 -1.194 0.000 1.139 755 T CB -0.608 67.544 68.868 -1.192 0.000 0.871 755 T HN 0.286 nan 8.240 nan 0.000 0.454 756 N N 1.485 119.739 118.700 -0.744 0.000 2.336 756 N HA 0.056 4.791 4.740 -0.008 0.000 0.177 756 N C 1.581 176.849 175.510 -0.402 0.000 1.018 756 N CA 1.484 54.167 53.050 -0.613 0.000 0.878 756 N CB 0.263 38.177 38.487 -0.954 0.000 0.997 756 N HN 0.604 nan 8.380 nan 0.000 0.433 757 V N -2.476 117.230 119.914 -0.347 0.000 3.111 757 V HA 0.352 4.468 4.120 -0.008 0.000 0.343 757 V C 0.246 176.221 176.094 -0.198 0.000 1.417 757 V CA -0.494 61.687 62.300 -0.198 0.000 1.142 757 V CB -0.549 31.236 31.823 -0.064 0.000 1.114 757 V HN 0.108 nan 8.190 nan 0.000 0.520 758 N N 1.911 120.426 118.700 -0.309 0.000 2.716 758 N HA -0.286 4.449 4.740 -0.008 0.000 0.250 758 N C 0.580 176.031 175.510 -0.099 0.000 1.033 758 N CA 1.084 53.994 53.050 -0.234 0.000 0.727 758 N CB -1.443 36.940 38.487 -0.173 0.000 0.950 758 N HN 1.044 nan 8.380 nan 0.000 0.541 759 S N -2.856 112.783 115.700 -0.102 0.000 3.270 759 S HA -0.330 4.135 4.470 -0.008 0.000 0.293 759 S C 1.168 175.729 174.600 -0.064 0.000 1.278 759 S CA 1.183 59.333 58.200 -0.083 0.000 1.038 759 S CB -1.183 61.954 63.200 -0.106 0.000 1.218 759 S HN 0.805 nan 8.310 nan 0.000 0.659 760 R N 0.143 120.612 120.500 -0.052 0.000 2.148 760 R HA 0.138 4.473 4.340 -0.008 0.000 0.227 760 R C 0.655 176.955 176.300 0.001 0.000 1.103 760 R CA 1.262 57.351 56.100 -0.019 0.000 0.983 760 R CB 0.040 30.329 30.300 -0.018 0.000 0.874 760 R HN 0.572 nan 8.270 nan 0.000 0.451 761 M N -0.306 119.290 119.600 -0.006 0.000 2.683 761 M HA 0.308 4.784 4.480 -0.008 0.000 0.274 761 M C -1.306 174.974 176.300 -0.033 0.000 1.272 761 M CA -0.916 54.396 55.300 0.020 0.000 0.833 761 M CB 2.576 35.211 32.600 0.058 0.000 1.708 761 M HN -0.166 nan 8.290 nan 0.000 0.463 762 L N 1.582 122.766 121.223 -0.065 0.000 2.261 762 L HA 0.269 4.604 4.340 -0.008 0.000 0.289 762 L C -1.082 175.587 176.870 -0.335 0.000 1.059 762 L CA -0.340 54.308 54.840 -0.320 0.000 0.816 762 L CB 0.215 41.928 42.059 -0.577 0.000 1.191 762 L HN 0.572 nan 8.230 nan 0.000 0.431 763 Y N 3.873 123.936 120.300 -0.395 0.000 2.667 763 Y HA 0.136 4.682 4.550 -0.008 0.000 0.340 763 Y C 0.785 176.520 175.900 -0.275 0.000 1.303 763 Y CA -0.223 57.723 58.100 -0.257 0.000 1.769 763 Y CB -0.149 38.182 38.460 -0.214 0.000 1.804 763 Y HN 0.476 nan 8.280 nan 0.000 0.451 764 F N 1.917 121.781 119.950 -0.143 0.000 2.134 764 F HA 0.030 4.552 4.527 -0.009 0.000 0.299 764 F C 1.463 177.194 175.800 -0.115 0.000 1.097 764 F CA 1.217 59.126 58.000 -0.152 0.000 1.264 764 F CB -0.297 38.540 39.000 -0.272 0.000 1.001 764 F HN 0.383 nan 8.300 nan 0.000 0.479 765 A N -2.030 120.744 122.820 -0.077 0.000 2.601 765 A HA 0.506 4.821 4.320 -0.008 0.000 0.291 765 A C -2.146 175.152 177.584 -0.476 0.000 1.075 765 A CA -1.007 50.950 52.037 -0.133 0.000 0.671 765 A CB 0.237 19.216 19.000 -0.034 0.000 1.277 765 A HN -0.157 nan 8.150 nan 0.000 0.417 766 P HA -0.122 nan 4.420 nan 0.000 0.218 766 P C 0.341 177.511 177.300 -0.216 0.000 1.148 766 P CA 1.915 64.845 63.100 -0.284 0.000 0.822 766 P CB 0.106 31.812 31.700 0.010 0.000 0.784 767 D N -1.751 118.579 120.400 -0.117 0.000 2.388 767 D HA 0.120 4.755 4.640 -0.008 0.000 0.221 767 D C 0.026 176.333 176.300 0.011 0.000 1.133 767 D CA -0.178 53.805 54.000 -0.028 0.000 0.831 767 D CB -0.261 40.550 40.800 0.019 0.000 0.962 767 D HN 0.080 nan 8.370 nan 0.000 0.502 768 L N 0.827 122.015 121.223 -0.058 0.000 2.440 768 L HA 0.279 4.614 4.340 -0.008 0.000 0.261 768 L C -1.709 175.212 176.870 0.086 0.000 1.382 768 L CA -0.583 54.271 54.840 0.024 0.000 0.871 768 L CB 1.462 43.520 42.059 -0.003 0.000 1.052 768 L HN -0.193 nan 8.230 nan 0.000 0.509 769 V N 3.113 123.071 119.914 0.074 0.000 2.370 769 V HA 0.449 4.564 4.120 -0.008 0.000 0.283 769 V C -0.267 176.028 176.094 0.336 0.000 1.023 769 V CA -0.379 61.970 62.300 0.083 0.000 0.857 769 V CB 1.358 33.139 31.823 -0.069 0.000 0.985 769 V HN 0.292 nan 8.190 nan 0.000 0.443 770 F N 5.265 125.261 119.950 0.077 0.000 2.404 770 F HA 0.430 4.954 4.527 -0.005 0.000 0.358 770 F C 0.704 176.548 175.800 0.072 0.000 1.120 770 F CA -1.212 56.855 58.000 0.112 0.000 1.144 770 F CB 0.922 40.060 39.000 0.230 0.000 1.133 770 F HN 0.680 nan 8.300 nan 0.000 0.495 771 N N 1.739 120.539 118.700 0.168 0.000 2.448 771 N HA 0.168 4.903 4.740 -0.008 0.000 0.274 771 N C 0.721 176.331 175.510 0.166 0.000 1.239 771 N CA -0.561 52.573 53.050 0.140 0.000 0.982 771 N CB 0.398 38.950 38.487 0.109 0.000 1.199 771 N HN 0.418 nan 8.380 nan 0.000 0.576 772 E N -0.991 119.318 120.200 0.182 0.000 2.118 772 E HA -0.232 4.114 4.350 -0.008 0.000 0.195 772 E C 1.206 177.970 176.600 0.273 0.000 0.992 772 E CA 1.152 57.704 56.400 0.254 0.000 0.804 772 E CB -0.394 29.459 29.700 0.255 0.000 0.741 772 E HN 0.635 nan 8.360 nan 0.000 0.458 773 Y N 1.788 122.138 120.300 0.083 0.000 2.181 773 Y HA -0.191 4.357 4.550 -0.003 0.000 0.288 773 Y C 2.288 178.211 175.900 0.038 0.000 1.146 773 Y CA 1.694 59.826 58.100 0.054 0.000 1.164 773 Y CB -0.066 38.397 38.460 0.005 0.000 0.982 773 Y HN -0.121 nan 8.280 nan 0.000 0.515 774 R N -0.760 119.685 120.500 -0.091 0.000 2.115 774 R HA -0.132 4.204 4.340 -0.008 0.000 0.230 774 R C 2.308 178.399 176.300 -0.348 0.000 1.111 774 R CA 1.630 57.452 56.100 -0.464 0.000 0.976 774 R CB -0.280 29.478 30.300 -0.902 0.000 0.870 774 R HN 0.419 nan 8.270 nan 0.000 0.445 775 M N -1.103 118.518 119.600 0.035 0.000 2.159 775 M HA -0.193 4.283 4.480 -0.008 0.000 0.263 775 M C 2.149 178.627 176.300 0.296 0.000 1.063 775 M CA 1.692 57.165 55.300 0.289 0.000 1.110 775 M CB -0.365 32.406 32.600 0.285 0.000 1.374 775 M HN 0.237 nan 8.290 nan 0.000 0.411 776 H N 0.361 119.533 119.070 0.170 0.000 2.333 776 H HA -0.123 4.428 4.556 -0.007 0.000 0.302 776 H C 1.990 177.291 175.328 -0.045 0.000 1.075 776 H CA 1.804 57.891 56.048 0.065 0.000 1.348 776 H CB 0.145 29.866 29.762 -0.069 0.000 1.393 776 H HN 0.028 nan 8.280 nan 0.000 0.509 777 K N 0.529 120.849 120.400 -0.133 0.000 2.209 777 K HA -0.099 4.216 4.320 -0.008 0.000 0.204 777 K C 2.190 178.816 176.600 0.043 0.000 1.048 777 K CA 1.404 57.596 56.287 -0.158 0.000 0.940 777 K CB -0.420 31.898 32.500 -0.303 0.000 0.729 777 K HN 0.410 nan 8.250 nan 0.000 0.451 778 S N -0.010 115.741 115.700 0.084 0.000 2.515 778 S HA -0.041 4.424 4.470 -0.008 0.000 0.231 778 S C 0.540 175.394 174.600 0.424 0.000 0.987 778 S CA 0.517 58.896 58.200 0.299 0.000 0.936 778 S CB -0.401 62.988 63.200 0.315 0.000 0.766 778 S HN 0.421 nan 8.310 nan 0.000 0.528 779 R N -0.111 120.488 120.500 0.165 0.000 3.951 779 R HA -0.159 4.176 4.340 -0.008 0.000 0.352 779 R C -0.044 176.339 176.300 0.138 0.000 1.178 779 R CA 1.468 57.632 56.100 0.107 0.000 0.949 779 R CB -2.516 27.826 30.300 0.069 0.000 1.452 779 R HN 0.792 nan 8.270 nan 0.000 0.540 780 M N -3.430 116.163 119.600 -0.012 0.000 3.189 780 M HA 0.234 4.709 4.480 -0.008 0.000 0.365 780 M C 0.536 176.820 176.300 -0.026 0.000 1.447 780 M CA -0.534 54.628 55.300 -0.231 0.000 0.739 780 M CB 0.349 32.455 32.600 -0.824 0.000 1.411 780 M HN 0.048 nan 8.290 nan 0.000 0.494 781 Y N 2.401 122.690 120.300 -0.018 0.000 2.128 781 Y HA -0.268 4.277 4.550 -0.008 0.000 0.284 781 Y C 2.647 178.571 175.900 0.040 0.000 1.154 781 Y CA 2.883 61.008 58.100 0.043 0.000 1.149 781 Y CB 0.077 38.578 38.460 0.068 0.000 0.976 781 Y HN 0.675 nan 8.280 nan 0.000 0.505 782 S N -0.171 115.619 115.700 0.151 0.000 2.359 782 S HA -0.316 4.149 4.470 -0.008 0.000 0.224 782 S C 1.735 176.312 174.600 -0.037 0.000 1.035 782 S CA 1.664 59.906 58.200 0.071 0.000 1.018 782 S CB -0.747 62.519 63.200 0.110 0.000 0.876 782 S HN 0.595 nan 8.310 nan 0.000 0.448 783 Q N 0.523 120.292 119.800 -0.052 0.000 2.119 783 Q HA 0.093 4.428 4.340 -0.008 0.000 0.201 783 Q C 2.490 178.442 176.000 -0.080 0.000 0.972 783 Q CA 1.524 57.286 55.803 -0.068 0.000 0.847 783 Q CB -1.009 27.663 28.738 -0.110 0.000 0.903 783 Q HN 0.679 nan 8.270 nan 0.000 0.433 784 C N -0.675 118.561 119.300 -0.106 0.000 2.429 784 C HA -0.070 4.385 4.460 -0.008 0.000 0.277 784 C C 2.548 177.448 174.990 -0.150 0.000 1.262 784 C CA 0.545 59.507 59.018 -0.094 0.000 1.733 784 C CB -0.720 26.992 27.740 -0.046 0.000 2.010 784 C HN 0.344 nan 8.230 nan 0.000 0.483 785 V N 0.868 120.627 119.914 -0.257 0.000 2.490 785 V HA -0.191 3.924 4.120 -0.008 0.000 0.250 785 V C 2.518 178.583 176.094 -0.049 0.000 1.061 785 V CA 1.690 63.877 62.300 -0.189 0.000 1.064 785 V CB -0.708 30.973 31.823 -0.237 0.000 0.670 785 V HN 0.512 nan 8.190 nan 0.000 0.461 786 R N -0.569 119.904 120.500 -0.045 0.000 2.092 786 R HA -0.033 4.302 4.340 -0.008 0.000 0.231 786 R C 2.289 178.598 176.300 0.016 0.000 1.119 786 R CA 1.372 57.467 56.100 -0.008 0.000 0.970 786 R CB -0.305 29.979 30.300 -0.027 0.000 0.864 786 R HN 0.447 nan 8.270 nan 0.000 0.440 787 M N -0.238 119.351 119.600 -0.019 0.000 2.254 787 M HA -0.102 4.373 4.480 -0.008 0.000 0.265 787 M C 2.393 178.670 176.300 -0.038 0.000 1.066 787 M CA 1.266 56.551 55.300 -0.024 0.000 1.123 787 M CB -0.182 32.383 32.600 -0.057 0.000 1.388 787 M HN 0.061 nan 8.290 nan 0.000 0.425 788 R N -0.482 119.988 120.500 -0.049 0.000 2.115 788 R HA -0.167 4.168 4.340 -0.008 0.000 0.226 788 R C 2.272 178.527 176.300 -0.074 0.000 1.100 788 R CA 1.218 57.277 56.100 -0.069 0.000 0.980 788 R CB -0.354 29.908 30.300 -0.062 0.000 0.875 788 R HN 0.445 nan 8.270 nan 0.000 0.445 789 H N 0.670 119.679 119.070 -0.101 0.000 2.357 789 H HA -0.140 4.411 4.556 -0.008 0.000 0.301 789 H C 1.995 177.213 175.328 -0.183 0.000 1.082 789 H CA 1.610 57.593 56.048 -0.108 0.000 1.342 789 H CB 0.014 29.771 29.762 -0.008 0.000 1.389 789 H HN 0.192 nan 8.280 nan 0.000 0.511 790 L N 0.463 121.718 121.223 0.054 0.000 2.012 790 L HA -0.164 4.172 4.340 -0.008 0.000 0.210 790 L C 2.839 179.611 176.870 -0.164 0.000 1.073 790 L CA 2.176 56.989 54.840 -0.044 0.000 0.748 790 L CB -1.167 40.905 42.059 0.022 0.000 0.891 790 L HN 0.180 nan 8.230 nan 0.000 0.431 791 S N -1.133 114.529 115.700 -0.064 0.000 2.359 791 S HA -0.282 4.183 4.470 -0.008 0.000 0.224 791 S C 1.977 176.452 174.600 -0.209 0.000 1.035 791 S CA 1.752 59.967 58.200 0.025 0.000 1.018 791 S CB -0.300 62.874 63.200 -0.044 0.000 0.876 791 S HN 0.696 nan 8.310 nan 0.000 0.448 792 Q N 0.121 119.614 119.800 -0.511 0.000 2.135 792 Q HA -0.106 4.229 4.340 -0.008 0.000 0.204 792 Q C 2.225 177.435 176.000 -1.317 0.000 0.981 792 Q CA 1.340 56.511 55.803 -1.053 0.000 0.856 792 Q CB -0.172 27.633 28.738 -1.555 0.000 0.902 792 Q HN 0.574 nan 8.270 nan 0.000 0.425 793 E N 0.132 119.808 120.200 -0.874 0.000 2.153 793 E HA -0.165 4.180 4.350 -0.008 0.000 0.194 793 E C 1.720 178.039 176.600 -0.470 0.000 0.988 793 E CA 0.885 56.993 56.400 -0.487 0.000 0.811 793 E CB -0.142 29.377 29.700 -0.302 0.000 0.746 793 E HN 0.350 nan 8.360 nan 0.000 0.466 794 F N 0.636 120.280 119.950 -0.509 0.000 2.202 794 F HA -0.112 4.410 4.527 -0.008 0.000 0.301 794 F C 2.464 177.657 175.800 -1.011 0.000 1.082 794 F CA 1.393 59.038 58.000 -0.593 0.000 1.313 794 F CB -0.719 37.926 39.000 -0.593 0.000 1.024 794 F HN 0.076 nan 8.300 nan 0.000 0.495 795 G N -1.243 106.866 108.800 -1.152 0.000 2.408 795 G HA2 -0.165 3.790 3.960 -0.008 0.000 0.213 795 G HA3 -0.165 3.790 3.960 -0.008 0.000 0.213 795 G C 1.368 176.161 174.900 -0.178 0.000 1.177 795 G CA 0.300 44.883 45.100 -0.861 0.000 0.802 795 G HN 0.230 nan 8.290 nan 0.000 0.533 796 W N 0.942 122.124 121.300 -0.196 0.000 2.363 796 W HA 0.120 4.775 4.660 -0.009 0.000 0.296 796 W C 2.217 178.688 176.519 -0.079 0.000 1.212 796 W CA 0.351 57.631 57.345 -0.108 0.000 1.260 796 W CB -0.992 28.401 29.460 -0.112 0.000 1.131 796 W HN 0.133 nan 8.180 nan 0.000 0.530 797 L N 0.095 121.386 121.223 0.114 0.000 2.591 797 L HA 0.041 4.376 4.340 -0.008 0.000 0.228 797 L C 0.701 177.614 176.870 0.072 0.000 1.133 797 L CA 0.325 55.211 54.840 0.077 0.000 0.880 797 L CB -0.797 41.282 42.059 0.033 0.000 1.033 797 L HN -0.007 nan 8.230 nan 0.000 0.450 798 Q N 0.892 120.723 119.800 0.051 0.000 2.452 798 Q HA -0.202 4.133 4.340 -0.008 0.000 0.318 798 Q C -0.262 175.826 176.000 0.148 0.000 1.386 798 Q CA 0.205 56.063 55.803 0.093 0.000 0.872 798 Q CB -1.228 27.575 28.738 0.109 0.000 1.151 798 Q HN 0.304 nan 8.270 nan 0.000 0.417 799 I N 1.512 122.190 120.570 0.180 0.000 2.683 799 I HA -0.010 4.155 4.170 -0.008 0.000 0.286 799 I C 1.648 177.992 176.117 0.378 0.000 1.175 799 I CA 0.936 62.414 61.300 0.296 0.000 1.429 799 I CB 0.110 38.398 38.000 0.479 0.000 1.371 799 I HN 0.271 nan 8.210 nan 0.000 0.569 800 T N 4.388 119.105 114.554 0.272 0.000 2.899 800 T HA 0.316 4.661 4.350 -0.008 0.000 0.284 800 T C -1.811 173.017 174.700 0.213 0.000 1.004 800 T CA -1.670 60.592 62.100 0.269 0.000 1.043 800 T CB 1.513 70.490 68.868 0.181 0.000 1.013 800 T HN 0.306 nan 8.240 nan 0.000 0.518 801 P HA -0.079 nan 4.420 nan 0.000 0.218 801 P C 1.445 178.777 177.300 0.054 0.000 1.148 801 P CA 1.000 64.182 63.100 0.136 0.000 0.822 801 P CB 0.056 31.918 31.700 0.270 0.000 0.784 802 Q N -0.467 119.389 119.800 0.094 0.000 2.123 802 Q HA -0.112 4.223 4.340 -0.008 0.000 0.199 802 Q C 2.026 178.076 176.000 0.083 0.000 0.966 802 Q CA 1.358 57.212 55.803 0.084 0.000 0.845 802 Q CB -0.746 28.051 28.738 0.099 0.000 0.907 802 Q HN 0.397 nan 8.270 nan 0.000 0.439 803 E N -0.406 119.854 120.200 0.100 0.000 2.106 803 E HA -0.158 4.187 4.350 -0.008 0.000 0.192 803 E C 1.564 178.231 176.600 0.112 0.000 0.984 803 E CA 0.812 57.285 56.400 0.122 0.000 0.806 803 E CB -0.200 29.588 29.700 0.148 0.000 0.750 803 E HN 0.309 nan 8.360 nan 0.000 0.458 804 F N 1.720 121.582 119.950 -0.147 0.000 2.095 804 F HA -0.202 4.320 4.527 -0.008 0.000 0.298 804 F C 1.835 177.581 175.800 -0.090 0.000 1.104 804 F CA 1.379 59.209 58.000 -0.282 0.000 1.232 804 F CB -0.284 37.938 39.000 -1.297 0.000 0.987 804 F HN -0.093 nan 8.300 nan 0.000 0.475 805 L N -0.543 120.458 121.223 -0.370 0.000 2.046 805 L HA -0.298 4.037 4.340 -0.008 0.000 0.208 805 L C 2.662 179.474 176.870 -0.098 0.000 1.077 805 L CA 1.541 56.187 54.840 -0.324 0.000 0.747 805 L CB -1.136 40.874 42.059 -0.081 0.000 0.896 805 L HN 0.303 nan 8.230 nan 0.000 0.432 806 C N -0.670 118.661 119.300 0.051 0.000 2.446 806 C HA -0.142 4.313 4.460 -0.008 0.000 0.277 806 C C 2.895 177.994 174.990 0.182 0.000 1.275 806 C CA 0.583 59.737 59.018 0.228 0.000 1.727 806 C CB -0.611 27.296 27.740 0.279 0.000 2.010 806 C HN 0.483 nan 8.230 nan 0.000 0.486 807 M N 0.594 120.240 119.600 0.077 0.000 2.117 807 M HA -0.175 4.300 4.480 -0.008 0.000 0.262 807 M C 2.343 178.539 176.300 -0.173 0.000 1.065 807 M CA 1.626 56.918 55.300 -0.013 0.000 1.114 807 M CB -0.526 32.104 32.600 0.050 0.000 1.361 807 M HN 0.381 nan 8.290 nan 0.000 0.408 808 K N 0.597 120.894 120.400 -0.173 0.000 2.057 808 K HA -0.127 4.188 4.320 -0.008 0.000 0.207 808 K C 1.923 178.542 176.600 0.033 0.000 1.049 808 K CA 1.482 57.656 56.287 -0.189 0.000 0.931 808 K CB -0.088 32.196 32.500 -0.360 0.000 0.714 808 K HN 0.266 nan 8.250 nan 0.000 0.440 809 A N 1.123 124.061 122.820 0.197 0.000 1.902 809 A HA -0.133 4.182 4.320 -0.008 0.000 0.217 809 A C 2.099 179.713 177.584 0.050 0.000 1.181 809 A CA 1.278 53.476 52.037 0.269 0.000 0.623 809 A CB -0.625 18.645 19.000 0.451 0.000 0.818 809 A HN 0.349 nan 8.150 nan 0.000 0.443 810 L N -0.646 120.674 121.223 0.162 0.000 2.131 810 L HA -0.144 4.191 4.340 -0.008 0.000 0.210 810 L C 2.400 179.286 176.870 0.027 0.000 1.092 810 L CA 0.783 55.729 54.840 0.176 0.000 0.759 810 L CB -0.334 41.860 42.059 0.224 0.000 0.903 810 L HN 0.397 nan 8.230 nan 0.000 0.435 811 L N -0.721 120.452 121.223 -0.084 0.000 2.265 811 L HA -0.229 4.106 4.340 -0.008 0.000 0.215 811 L C 2.379 179.184 176.870 -0.109 0.000 1.117 811 L CA 0.519 55.284 54.840 -0.125 0.000 0.782 811 L CB -0.274 41.655 42.059 -0.217 0.000 0.914 811 L HN 0.306 nan 8.230 nan 0.000 0.441 812 L N -0.930 120.153 121.223 -0.234 0.000 2.275 812 L HA -0.094 4.241 4.340 -0.008 0.000 0.215 812 L C 0.892 177.515 176.870 -0.412 0.000 1.119 812 L CA 1.628 56.238 54.840 -0.382 0.000 0.790 812 L CB -0.184 41.457 42.059 -0.697 0.000 0.919 812 L HN 0.034 nan 8.230 nan 0.000 0.443 813 F N -1.363 118.636 119.950 0.083 0.000 2.923 813 F HA 0.365 4.888 4.527 -0.008 0.000 0.314 813 F C 1.354 177.284 175.800 0.218 0.000 1.196 813 F CA -0.290 57.809 58.000 0.166 0.000 1.320 813 F CB -0.417 38.442 39.000 -0.236 0.000 0.953 813 F HN -0.097 nan 8.300 nan 0.000 0.505 814 S N 0.629 116.462 115.700 0.221 0.000 2.650 814 S HA 0.389 4.854 4.470 -0.008 0.000 0.240 814 S C 0.045 174.652 174.600 0.011 0.000 1.007 814 S CA -0.123 58.123 58.200 0.078 0.000 0.984 814 S CB 0.305 63.480 63.200 -0.042 0.000 0.910 814 S HN 0.353 nan 8.310 nan 0.000 0.509 815 I N 2.326 122.940 120.570 0.072 0.000 2.571 815 I HA 0.523 4.689 4.170 -0.008 0.000 0.286 815 I C -1.677 174.401 176.117 -0.065 0.000 1.134 815 I CA -1.052 60.232 61.300 -0.027 0.000 1.052 815 I CB 1.227 39.217 38.000 -0.017 0.000 1.237 815 I HN 0.165 nan 8.210 nan 0.000 0.435 816 I N 5.770 126.232 120.570 -0.180 0.000 3.042 816 I HA 0.774 4.939 4.170 -0.008 0.000 0.310 816 I C -2.883 173.057 176.117 -0.296 0.000 1.117 816 I CA -2.341 58.794 61.300 -0.275 0.000 1.003 816 I CB 2.342 40.108 38.000 -0.391 0.000 1.228 816 I HN 0.231 nan 8.210 nan 0.000 0.443 817 P HA 0.105 nan 4.420 nan 0.000 0.281 817 P C 0.801 177.999 177.300 -0.170 0.000 1.249 817 P CA -0.373 62.579 63.100 -0.246 0.000 0.810 817 P CB 2.145 33.739 31.700 -0.176 0.000 1.008 818 V N -1.200 118.630 119.914 -0.140 0.000 2.667 818 V HA -0.082 4.033 4.120 -0.008 0.000 0.252 818 V C 1.335 177.378 176.094 -0.085 0.000 1.065 818 V CA 1.570 63.809 62.300 -0.102 0.000 1.083 818 V CB -1.321 30.451 31.823 -0.084 0.000 0.692 818 V HN 0.327 nan 8.190 nan 0.000 0.468 819 D N 1.536 121.886 120.400 -0.083 0.000 2.363 819 D HA 0.273 4.908 4.640 -0.008 0.000 0.226 819 D C 1.260 177.516 176.300 -0.074 0.000 1.020 819 D CA 1.315 55.274 54.000 -0.067 0.000 0.892 819 D CB 0.124 40.890 40.800 -0.056 0.000 0.900 819 D HN 0.835 nan 8.370 nan 0.000 0.531 820 G N 0.510 109.254 108.800 -0.093 0.000 2.733 820 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.686 820 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.686 820 G C -0.387 174.449 174.900 -0.106 0.000 1.373 820 G CA -0.776 44.260 45.100 -0.105 0.000 0.838 820 G HN 0.199 nan 8.290 nan 0.000 0.588 821 L N 0.751 121.898 121.223 -0.127 0.000 2.456 821 L HA 0.389 4.724 4.340 -0.008 0.000 0.257 821 L C 1.973 178.778 176.870 -0.108 0.000 1.162 821 L CA -0.766 54.008 54.840 -0.110 0.000 0.808 821 L CB 0.658 42.642 42.059 -0.125 0.000 1.136 821 L HN 0.689 nan 8.230 nan 0.000 0.466 822 K N 0.583 120.898 120.400 -0.142 0.000 2.059 822 K HA -0.161 4.154 4.320 -0.008 0.000 0.212 822 K C 0.726 177.244 176.600 -0.138 0.000 1.050 822 K CA 1.524 57.678 56.287 -0.221 0.000 0.927 822 K CB -0.144 32.025 32.500 -0.552 0.000 0.714 822 K HN 0.396 nan 8.250 nan 0.000 0.447 823 N N 0.136 118.795 118.700 -0.068 0.000 2.804 823 N HA 0.027 4.762 4.740 -0.008 0.000 0.251 823 N C -0.011 175.468 175.510 -0.051 0.000 1.250 823 N CA -0.009 52.980 53.050 -0.102 0.000 0.820 823 N CB 1.107 39.543 38.487 -0.086 0.000 1.156 823 N HN -0.024 nan 8.380 nan 0.000 0.512 824 Q N 2.151 121.911 119.800 -0.066 0.000 2.181 824 Q HA -0.048 4.287 4.340 -0.008 0.000 0.205 824 Q C 1.149 177.180 176.000 0.053 0.000 0.980 824 Q CA 1.806 57.608 55.803 -0.002 0.000 0.862 824 Q CB 0.276 28.987 28.738 -0.044 0.000 0.905 824 Q HN 0.463 nan 8.270 nan 0.000 0.429 825 K N -0.905 119.449 120.400 -0.077 0.000 2.057 825 K HA -0.123 4.192 4.320 -0.008 0.000 0.207 825 K C 1.771 178.408 176.600 0.063 0.000 1.049 825 K CA 1.348 57.592 56.287 -0.071 0.000 0.931 825 K CB -0.218 32.154 32.500 -0.214 0.000 0.714 825 K HN 0.191 nan 8.250 nan 0.000 0.440 826 F N 0.153 120.132 119.950 0.049 0.000 2.186 826 F HA -0.109 4.413 4.527 -0.008 0.000 0.299 826 F C 2.134 177.936 175.800 0.002 0.000 1.090 826 F CA 0.364 58.373 58.000 0.016 0.000 1.307 826 F CB -0.919 38.091 39.000 0.017 0.000 1.019 826 F HN -0.027 nan 8.300 nan 0.000 0.489 827 F N 1.434 121.450 119.950 0.110 0.000 2.113 827 F HA -0.178 4.344 4.527 -0.008 0.000 0.297 827 F C 2.093 177.872 175.800 -0.034 0.000 1.103 827 F CA 1.656 59.662 58.000 0.010 0.000 1.248 827 F CB -0.489 38.533 39.000 0.036 0.000 0.999 827 F HN -0.160 nan 8.300 nan 0.000 0.475 828 D N 0.413 120.917 120.400 0.174 0.000 2.149 828 D HA -0.234 4.401 4.640 -0.008 0.000 0.198 828 D C 2.144 178.397 176.300 -0.079 0.000 0.990 828 D CA 1.602 55.634 54.000 0.054 0.000 0.839 828 D CB -0.530 40.335 40.800 0.109 0.000 0.948 828 D HN 0.584 nan 8.370 nan 0.000 0.460 829 E N 0.081 120.260 120.200 -0.035 0.000 2.072 829 E HA -0.166 4.179 4.350 -0.008 0.000 0.191 829 E C 2.132 178.653 176.600 -0.130 0.000 0.985 829 E CA 0.433 56.808 56.400 -0.043 0.000 0.801 829 E CB -0.071 29.649 29.700 0.033 0.000 0.750 829 E HN 0.067 nan 8.360 nan 0.000 0.452 830 L N 1.665 122.746 121.223 -0.236 0.000 2.017 830 L HA -0.147 4.188 4.340 -0.008 0.000 0.208 830 L C 2.628 179.252 176.870 -0.410 0.000 1.073 830 L CA 1.886 56.518 54.840 -0.347 0.000 0.745 830 L CB -0.583 41.121 42.059 -0.591 0.000 0.894 830 L HN 0.064 nan 8.230 nan 0.000 0.432 831 R N -0.797 119.332 120.500 -0.619 0.000 2.091 831 R HA -0.229 4.106 4.340 -0.008 0.000 0.238 831 R C 2.387 178.625 176.300 -0.105 0.000 1.136 831 R CA 2.127 57.972 56.100 -0.424 0.000 0.959 831 R CB -0.417 29.601 30.300 -0.471 0.000 0.856 831 R HN 0.482 nan 8.270 nan 0.000 0.437 832 M N 0.664 120.204 119.600 -0.100 0.000 2.159 832 M HA -0.179 4.296 4.480 -0.008 0.000 0.263 832 M C 1.201 177.481 176.300 -0.034 0.000 1.063 832 M CA 1.757 57.039 55.300 -0.030 0.000 1.110 832 M CB -0.137 32.441 32.600 -0.036 0.000 1.374 832 M HN 0.182 nan 8.290 nan 0.000 0.411 833 N N -0.420 118.241 118.700 -0.065 0.000 2.188 833 N HA -0.144 4.591 4.740 -0.008 0.000 0.184 833 N C 1.429 176.809 175.510 -0.215 0.000 1.018 833 N CA 1.404 54.371 53.050 -0.139 0.000 0.858 833 N CB -0.443 37.949 38.487 -0.159 0.000 0.989 833 N HN 0.486 nan 8.380 nan 0.000 0.426 834 Y N 1.303 121.507 120.300 -0.160 0.000 2.314 834 Y HA 0.090 4.635 4.550 -0.008 0.000 0.293 834 Y C 2.257 178.145 175.900 -0.021 0.000 1.129 834 Y CA 0.484 58.533 58.100 -0.084 0.000 1.201 834 Y CB -0.212 38.306 38.460 0.096 0.000 0.999 834 Y HN 0.005 nan 8.280 nan 0.000 0.541 835 I N -0.190 120.474 120.570 0.157 0.000 2.315 835 I HA -0.284 3.881 4.170 -0.008 0.000 0.248 835 I C 2.479 178.639 176.117 0.071 0.000 1.117 835 I CA 1.300 62.718 61.300 0.197 0.000 1.404 835 I CB -0.293 37.860 38.000 0.256 0.000 1.071 835 I HN 0.098 nan 8.210 nan 0.000 0.419 836 K N 0.960 121.336 120.400 -0.040 0.000 2.057 836 K HA -0.207 4.108 4.320 -0.008 0.000 0.207 836 K C 1.973 178.475 176.600 -0.164 0.000 1.049 836 K CA 1.377 57.599 56.287 -0.109 0.000 0.931 836 K CB 0.094 32.508 32.500 -0.142 0.000 0.714 836 K HN 0.160 nan 8.250 nan 0.000 0.440 837 E N 0.860 120.879 120.200 -0.301 0.000 2.150 837 E HA -0.172 4.173 4.350 -0.008 0.000 0.193 837 E C 1.950 178.470 176.600 -0.132 0.000 0.985 837 E CA 0.612 56.761 56.400 -0.418 0.000 0.814 837 E CB -0.209 28.794 29.700 -1.162 0.000 0.752 837 E HN 0.252 nan 8.360 nan 0.000 0.466 838 L N 1.709 122.926 121.223 -0.010 0.000 2.093 838 L HA -0.140 4.196 4.340 -0.008 0.000 0.208 838 L C 1.516 178.451 176.870 0.109 0.000 1.085 838 L CA 1.730 56.638 54.840 0.113 0.000 0.755 838 L CB -0.347 41.827 42.059 0.192 0.000 0.904 838 L HN -0.090 nan 8.230 nan 0.000 0.435 839 D N -0.406 120.028 120.400 0.057 0.000 2.097 839 D HA -0.179 4.456 4.640 -0.008 0.000 0.195 839 D C 2.276 178.578 176.300 0.003 0.000 0.989 839 D CA 1.243 55.247 54.000 0.007 0.000 0.827 839 D CB -0.071 40.676 40.800 -0.089 0.000 0.966 839 D HN 0.385 nan 8.370 nan 0.000 0.456 840 R N 0.425 120.911 120.500 -0.022 0.000 2.081 840 R HA -0.050 4.285 4.340 -0.008 0.000 0.235 840 R C 2.553 178.868 176.300 0.025 0.000 1.131 840 R CA 0.544 56.635 56.100 -0.015 0.000 0.960 840 R CB -0.344 29.929 30.300 -0.046 0.000 0.856 840 R HN 0.229 nan 8.270 nan 0.000 0.436 841 I N 0.882 121.483 120.570 0.051 0.000 2.286 841 I HA -0.261 3.904 4.170 -0.008 0.000 0.248 841 I C 1.996 178.161 176.117 0.081 0.000 1.115 841 I CA 1.374 62.723 61.300 0.081 0.000 1.392 841 I CB 0.075 38.143 38.000 0.114 0.000 1.065 841 I HN 0.172 nan 8.210 nan 0.000 0.418 842 I N 0.686 121.307 120.570 0.086 0.000 2.315 842 I HA -0.214 3.951 4.170 -0.008 0.000 0.248 842 I C 2.486 178.642 176.117 0.066 0.000 1.117 842 I CA 1.203 62.558 61.300 0.091 0.000 1.404 842 I CB -0.407 37.666 38.000 0.123 0.000 1.071 842 I HN 0.208 nan 8.210 nan 0.000 0.419 843 A N -0.482 122.365 122.820 0.045 0.000 2.206 843 A HA -0.153 4.162 4.320 -0.008 0.000 0.211 843 A C 2.382 179.985 177.584 0.031 0.000 1.158 843 A CA 0.742 52.797 52.037 0.030 0.000 0.761 843 A CB -0.957 18.048 19.000 0.009 0.000 0.801 843 A HN 0.613 nan 8.150 nan 0.000 0.473 844 C N -0.122 119.202 119.300 0.040 0.000 2.328 844 C HA -0.177 4.279 4.460 -0.008 0.000 0.276 844 C C 2.162 177.174 174.990 0.037 0.000 1.173 844 C CA 1.959 61.001 59.018 0.040 0.000 1.774 844 C CB -0.598 27.173 27.740 0.052 0.000 2.009 844 C HN 0.484 nan 8.230 nan 0.000 0.436 845 K N 0.223 120.649 120.400 0.043 0.000 2.437 845 K HA 0.287 4.602 4.320 -0.008 0.000 0.205 845 K C 0.075 176.697 176.600 0.037 0.000 1.026 845 K CA 0.168 56.479 56.287 0.040 0.000 1.153 845 K CB -0.078 32.449 32.500 0.045 0.000 0.863 845 K HN 0.552 nan 8.250 nan 0.000 0.502 846 R N 0.201 120.723 120.500 0.036 0.000 2.360 846 R HA 0.202 4.537 4.340 -0.008 0.000 0.318 846 R C 0.255 176.570 176.300 0.025 0.000 0.950 846 R CA -0.460 55.661 56.100 0.034 0.000 0.837 846 R CB 1.295 31.620 30.300 0.041 0.000 1.165 846 R HN -0.225 nan 8.270 nan 0.000 0.458 847 K N 0.966 121.379 120.400 0.021 0.000 2.358 847 K HA 0.094 4.409 4.320 -0.008 0.000 0.197 847 K C 0.059 176.666 176.600 0.012 0.000 1.025 847 K CA 0.202 56.498 56.287 0.014 0.000 1.104 847 K CB 0.275 32.782 32.500 0.013 0.000 0.855 847 K HN 0.320 nan 8.250 nan 0.000 0.531 848 N N 1.108 119.818 118.700 0.016 0.000 2.437 848 N HA 0.126 4.861 4.740 -0.008 0.000 0.259 848 N C -2.035 173.483 175.510 0.014 0.000 0.983 848 N CA -1.900 51.158 53.050 0.014 0.000 0.937 848 N CB 1.573 40.070 38.487 0.016 0.000 1.122 848 N HN -0.079 nan 8.380 nan 0.000 0.499 849 P HA -0.110 nan 4.420 nan 0.000 0.218 849 P C 1.006 178.313 177.300 0.012 0.000 1.148 849 P CA 1.324 64.426 63.100 0.004 0.000 0.822 849 P CB 0.339 32.037 31.700 -0.004 0.000 0.784 850 T N 0.326 114.888 114.554 0.014 0.000 2.821 850 T HA -0.093 4.252 4.350 -0.008 0.000 0.267 850 T C 2.160 176.879 174.700 0.032 0.000 1.046 850 T CA 1.983 64.094 62.100 0.018 0.000 1.139 850 T CB -0.666 68.208 68.868 0.011 0.000 0.871 850 T HN 0.343 nan 8.240 nan 0.000 0.454 851 S N 0.652 116.372 115.700 0.033 0.000 2.402 851 S HA -0.113 4.352 4.470 -0.008 0.000 0.229 851 S C 2.332 176.971 174.600 0.065 0.000 1.021 851 S CA 0.932 59.159 58.200 0.046 0.000 0.974 851 S CB -1.134 62.090 63.200 0.040 0.000 0.800 851 S HN 0.576 nan 8.310 nan 0.000 0.484 852 C N 1.690 121.025 119.300 0.058 0.000 2.446 852 C HA 0.057 4.512 4.460 -0.008 0.000 0.277 852 C C 3.279 178.336 174.990 0.112 0.000 1.275 852 C CA 0.956 60.017 59.018 0.073 0.000 1.727 852 C CB -1.577 26.184 27.740 0.036 0.000 2.010 852 C HN 0.656 nan 8.230 nan 0.000 0.486 853 S N 0.518 116.271 115.700 0.088 0.000 2.368 853 S HA -0.163 4.302 4.470 -0.008 0.000 0.225 853 S C 1.948 176.665 174.600 0.195 0.000 1.030 853 S CA 1.304 59.581 58.200 0.129 0.000 0.999 853 S CB -0.309 62.934 63.200 0.072 0.000 0.844 853 S HN 0.619 nan 8.310 nan 0.000 0.459 854 R N 0.642 121.222 120.500 0.134 0.000 2.092 854 R HA 0.031 4.366 4.340 -0.008 0.000 0.231 854 R C 2.518 178.936 176.300 0.197 0.000 1.119 854 R CA 1.099 57.284 56.100 0.142 0.000 0.970 854 R CB -0.212 30.133 30.300 0.076 0.000 0.864 854 R HN 0.113 nan 8.270 nan 0.000 0.440 855 R N 0.670 121.272 120.500 0.169 0.000 2.075 855 R HA -0.094 4.241 4.340 -0.008 0.000 0.232 855 R C 1.795 178.195 176.300 0.166 0.000 1.126 855 R CA 1.313 57.504 56.100 0.151 0.000 0.963 855 R CB -0.767 29.613 30.300 0.132 0.000 0.858 855 R HN 0.145 nan 8.270 nan 0.000 0.435 856 F N -0.050 119.937 119.950 0.061 0.000 2.126 856 F HA -0.206 4.316 4.527 -0.008 0.000 0.299 856 F C 1.892 177.712 175.800 0.033 0.000 1.096 856 F CA 1.694 59.703 58.000 0.015 0.000 1.255 856 F CB -0.669 38.337 39.000 0.010 0.000 0.997 856 F HN 0.168 nan 8.300 nan 0.000 0.479 857 Y N 1.152 121.500 120.300 0.080 0.000 2.128 857 Y HA -0.294 4.251 4.550 -0.008 0.000 0.284 857 Y C 2.487 178.351 175.900 -0.060 0.000 1.154 857 Y CA 2.321 60.444 58.100 0.038 0.000 1.149 857 Y CB -0.777 37.734 38.460 0.084 0.000 0.976 857 Y HN 0.201 nan 8.280 nan 0.000 0.505 858 Q N -0.112 119.693 119.800 0.009 0.000 2.061 858 Q HA -0.203 4.133 4.340 -0.008 0.000 0.204 858 Q C 2.334 178.229 176.000 -0.174 0.000 0.984 858 Q CA 2.159 57.915 55.803 -0.079 0.000 0.846 858 Q CB -0.330 28.435 28.738 0.045 0.000 0.902 858 Q HN 0.517 nan 8.270 nan 0.000 0.421 859 L N 0.386 121.501 121.223 -0.180 0.000 2.093 859 L HA -0.146 4.189 4.340 -0.008 0.000 0.208 859 L C 2.713 179.369 176.870 -0.357 0.000 1.085 859 L CA 1.585 56.298 54.840 -0.211 0.000 0.755 859 L CB -1.102 40.852 42.059 -0.175 0.000 0.904 859 L HN 0.426 nan 8.230 nan 0.000 0.435 860 T N -3.343 110.844 114.554 -0.612 0.000 2.867 860 T HA -0.114 4.231 4.350 -0.008 0.000 0.268 860 T C 1.941 176.511 174.700 -0.217 0.000 1.057 860 T CA 0.531 62.198 62.100 -0.722 0.000 1.136 860 T CB -0.100 68.052 68.868 -1.193 0.000 0.874 860 T HN 0.076 nan 8.240 nan 0.000 0.466 861 K N 0.752 120.989 120.400 -0.272 0.000 2.057 861 K HA 0.126 4.441 4.320 -0.008 0.000 0.206 861 K C 2.225 178.760 176.600 -0.108 0.000 1.050 861 K CA 0.711 56.848 56.287 -0.250 0.000 0.935 861 K CB -0.803 31.404 32.500 -0.489 0.000 0.715 861 K HN 0.325 nan 8.250 nan 0.000 0.439 862 L N 1.427 122.580 121.223 -0.117 0.000 2.017 862 L HA -0.121 4.214 4.340 -0.008 0.000 0.208 862 L C 2.167 179.034 176.870 -0.004 0.000 1.073 862 L CA 1.404 56.212 54.840 -0.053 0.000 0.745 862 L CB -0.561 41.463 42.059 -0.058 0.000 0.894 862 L HN 0.069 nan 8.230 nan 0.000 0.432 863 L N -0.641 120.559 121.223 -0.038 0.000 2.042 863 L HA -0.260 4.075 4.340 -0.008 0.000 0.210 863 L C 2.256 179.138 176.870 0.020 0.000 1.076 863 L CA 1.514 56.325 54.840 -0.050 0.000 0.749 863 L CB -0.807 41.245 42.059 -0.012 0.000 0.893 863 L HN 0.300 nan 8.230 nan 0.000 0.432 864 D N -0.577 119.892 120.400 0.115 0.000 2.144 864 D HA -0.162 4.473 4.640 -0.008 0.000 0.199 864 D C 2.375 178.771 176.300 0.161 0.000 0.984 864 D CA 1.611 55.725 54.000 0.190 0.000 0.834 864 D CB -0.122 40.890 40.800 0.353 0.000 0.955 864 D HN 0.345 nan 8.370 nan 0.000 0.465 865 S N -0.268 115.490 115.700 0.096 0.000 2.469 865 S HA -0.096 4.369 4.470 -0.008 0.000 0.238 865 S C 2.070 176.711 174.600 0.068 0.000 0.998 865 S CA 0.614 58.859 58.200 0.076 0.000 0.957 865 S CB -0.377 62.846 63.200 0.039 0.000 0.764 865 S HN 0.082 nan 8.310 nan 0.000 0.514 866 V N 1.651 121.598 119.914 0.055 0.000 2.453 866 V HA -0.111 4.004 4.120 -0.008 0.000 0.247 866 V C 2.956 179.052 176.094 0.004 0.000 1.048 866 V CA 1.565 63.893 62.300 0.047 0.000 1.049 866 V CB -0.742 31.099 31.823 0.030 0.000 0.672 866 V HN 0.457 nan 8.190 nan 0.000 0.457 867 Q N -0.282 119.507 119.800 -0.019 0.000 2.061 867 Q HA -0.162 4.173 4.340 -0.008 0.000 0.204 867 Q C 0.329 176.365 176.000 0.060 0.000 0.984 867 Q CA 2.034 57.813 55.803 -0.039 0.000 0.846 867 Q CB -1.988 26.605 28.738 -0.242 0.000 0.902 867 Q HN 0.511 nan 8.270 nan 0.000 0.421 868 P HA -0.081 nan 4.420 nan 0.000 0.217 868 P C 1.426 178.752 177.300 0.043 0.000 1.150 868 P CA 0.985 64.146 63.100 0.103 0.000 0.832 868 P CB -0.112 31.644 31.700 0.094 0.000 0.787 869 I N -0.607 119.974 120.570 0.019 0.000 2.202 869 I HA -0.228 3.937 4.170 -0.008 0.000 0.242 869 I C 2.326 178.406 176.117 -0.061 0.000 1.091 869 I CA 1.442 62.736 61.300 -0.010 0.000 1.368 869 I CB -0.891 37.108 38.000 -0.001 0.000 1.058 869 I HN -0.092 nan 8.210 nan 0.000 0.410 870 A N 0.772 123.528 122.820 -0.106 0.000 1.940 870 A HA -0.259 4.056 4.320 -0.008 0.000 0.219 870 A C 2.443 179.826 177.584 -0.334 0.000 1.176 870 A CA 1.835 53.696 52.037 -0.294 0.000 0.631 870 A CB -0.687 18.137 19.000 -0.292 0.000 0.814 870 A HN 0.365 nan 8.150 nan 0.000 0.446 871 R N -0.232 120.236 120.500 -0.053 0.000 2.075 871 R HA -0.138 4.197 4.340 -0.008 0.000 0.232 871 R C 2.018 178.373 176.300 0.093 0.000 1.126 871 R CA 1.651 57.814 56.100 0.105 0.000 0.963 871 R CB -0.272 30.100 30.300 0.119 0.000 0.858 871 R HN 0.677 nan 8.270 nan 0.000 0.435 872 E N 0.313 120.545 120.200 0.053 0.000 2.110 872 E HA -0.196 4.149 4.350 -0.008 0.000 0.193 872 E C 2.044 178.717 176.600 0.122 0.000 0.988 872 E CA 1.293 57.746 56.400 0.087 0.000 0.804 872 E CB -0.036 29.697 29.700 0.054 0.000 0.745 872 E HN 0.387 nan 8.360 nan 0.000 0.458 873 L N -0.293 120.949 121.223 0.032 0.000 2.109 873 L HA -0.142 4.193 4.340 -0.008 0.000 0.207 873 L C 2.219 179.193 176.870 0.174 0.000 1.086 873 L CA 1.042 55.923 54.840 0.068 0.000 0.760 873 L CB -0.444 41.575 42.059 -0.066 0.000 0.910 873 L HN 0.210 nan 8.230 nan 0.000 0.437 874 H N -1.089 118.047 119.070 0.111 0.000 2.319 874 H HA -0.237 4.314 4.556 -0.008 0.000 0.299 874 H C 2.364 177.821 175.328 0.216 0.000 1.092 874 H CA 1.361 57.484 56.048 0.125 0.000 1.302 874 H CB 0.224 30.008 29.762 0.036 0.000 1.373 874 H HN 0.195 nan 8.280 nan 0.000 0.497 875 Q N 0.410 120.405 119.800 0.324 0.000 2.084 875 Q HA -0.158 4.177 4.340 -0.008 0.000 0.202 875 Q C 2.011 178.227 176.000 0.359 0.000 0.978 875 Q CA 1.560 57.540 55.803 0.295 0.000 0.844 875 Q CB -0.450 28.418 28.738 0.218 0.000 0.898 875 Q HN 0.482 nan 8.270 nan 0.000 0.426 876 F N -0.184 119.892 119.950 0.211 0.000 2.102 876 F HA -0.178 4.344 4.527 -0.009 0.000 0.298 876 F C 2.324 178.275 175.800 0.252 0.000 1.105 876 F CA 1.976 60.099 58.000 0.205 0.000 1.239 876 F CB -0.661 38.438 39.000 0.166 0.000 0.991 876 F HN 0.140 nan 8.300 nan 0.000 0.474 877 T N -0.404 114.430 114.554 0.468 0.000 2.904 877 T HA -0.201 4.144 4.350 -0.008 0.000 0.267 877 T C 1.804 176.679 174.700 0.291 0.000 1.059 877 T CA 1.401 63.762 62.100 0.435 0.000 1.137 877 T CB -0.682 68.511 68.868 0.543 0.000 0.879 877 T HN 0.351 nan 8.240 nan 0.000 0.467 878 F N 2.219 122.266 119.950 0.162 0.000 2.075 878 F HA -0.069 4.453 4.527 -0.008 0.000 0.297 878 F C 1.982 177.781 175.800 -0.001 0.000 1.113 878 F CA 1.823 59.864 58.000 0.068 0.000 1.218 878 F CB -0.495 38.553 39.000 0.080 0.000 0.984 878 F HN 0.123 nan 8.300 nan 0.000 0.472 879 D N 0.523 120.905 120.400 -0.029 0.000 2.149 879 D HA -0.179 4.456 4.640 -0.008 0.000 0.198 879 D C 2.249 178.411 176.300 -0.229 0.000 0.990 879 D CA 1.371 55.267 54.000 -0.173 0.000 0.839 879 D CB -0.630 40.137 40.800 -0.056 0.000 0.948 879 D HN 0.332 nan 8.370 nan 0.000 0.460 880 L N 0.588 121.702 121.223 -0.181 0.000 2.056 880 L HA -0.075 4.260 4.340 -0.008 0.000 0.207 880 L C 2.090 178.944 176.870 -0.026 0.000 1.078 880 L CA 1.149 55.961 54.840 -0.047 0.000 0.749 880 L CB -0.686 41.425 42.059 0.088 0.000 0.901 880 L HN -0.009 nan 8.230 nan 0.000 0.433 881 L N -0.630 120.421 121.223 -0.285 0.000 2.046 881 L HA -0.187 4.149 4.340 -0.008 0.000 0.208 881 L C 2.329 178.964 176.870 -0.392 0.000 1.077 881 L CA 1.721 56.130 54.840 -0.717 0.000 0.747 881 L CB -0.647 40.893 42.059 -0.866 0.000 0.896 881 L HN 0.220 nan 8.230 nan 0.000 0.432 882 I N 0.513 120.839 120.570 -0.407 0.000 2.335 882 I HA -0.253 3.912 4.170 -0.008 0.000 0.251 882 I C 2.000 178.090 176.117 -0.045 0.000 1.129 882 I CA 1.722 62.851 61.300 -0.285 0.000 1.402 882 I CB -1.195 36.558 38.000 -0.412 0.000 1.069 882 I HN 0.561 nan 8.210 nan 0.000 0.424 883 K N 0.287 120.649 120.400 -0.064 0.000 2.455 883 K HA 0.173 4.488 4.320 -0.008 0.000 0.206 883 K C 1.531 178.090 176.600 -0.069 0.000 1.027 883 K CA 0.390 56.630 56.287 -0.079 0.000 1.113 883 K CB 0.091 32.522 32.500 -0.115 0.000 0.850 883 K HN 0.112 nan 8.250 nan 0.000 0.503 884 S N 1.987 117.742 115.700 0.092 0.000 2.370 884 S HA -0.272 4.194 4.470 -0.008 0.000 0.226 884 S C 2.076 176.761 174.600 0.142 0.000 1.033 884 S CA 1.367 59.676 58.200 0.182 0.000 1.011 884 S CB -1.004 62.368 63.200 0.288 0.000 0.852 884 S HN 0.681 nan 8.310 nan 0.000 0.457 885 H N 2.785 121.877 119.070 0.037 0.000 2.456 885 H HA 0.005 4.557 4.556 -0.008 0.000 0.296 885 H C 1.958 177.306 175.328 0.034 0.000 1.079 885 H CA 1.487 57.554 56.048 0.031 0.000 1.322 885 H CB -0.814 28.953 29.762 0.007 0.000 1.388 885 H HN 0.748 nan 8.280 nan 0.000 0.538 886 M N 0.388 119.735 119.600 -0.421 0.000 2.428 886 M HA 0.231 4.706 4.480 -0.008 0.000 0.239 886 M C 0.996 177.243 176.300 -0.088 0.000 1.121 886 M CA 0.449 55.598 55.300 -0.251 0.000 1.019 886 M CB 0.590 32.980 32.600 -0.351 0.000 1.485 886 M HN 0.097 nan 8.290 nan 0.000 0.484 887 V N -3.803 116.100 119.914 -0.018 0.000 3.380 887 V HA 0.385 4.500 4.120 -0.008 0.000 0.307 887 V C 0.590 176.758 176.094 0.125 0.000 1.434 887 V CA -0.146 62.212 62.300 0.096 0.000 1.075 887 V CB -0.348 31.605 31.823 0.217 0.000 0.954 887 V HN 0.515 nan 8.190 nan 0.000 0.444 888 S N -0.346 115.399 115.700 0.075 0.000 3.641 888 S HA -0.133 4.332 4.470 -0.008 0.000 0.346 888 S C 0.160 174.783 174.600 0.040 0.000 1.074 888 S CA 0.794 59.031 58.200 0.062 0.000 1.026 888 S CB -1.758 61.474 63.200 0.052 0.000 0.908 888 S HN 0.749 nan 8.310 nan 0.000 0.479 889 V N 2.075 122.023 119.914 0.057 0.000 2.370 889 V HA 0.336 4.451 4.120 -0.008 0.000 0.283 889 V C 0.242 176.360 176.094 0.040 0.000 1.023 889 V CA -0.785 61.502 62.300 -0.022 0.000 0.857 889 V CB 1.650 33.444 31.823 -0.047 0.000 0.985 889 V HN 0.289 nan 8.190 nan 0.000 0.443 890 D N 4.156 124.524 120.400 -0.054 0.000 2.225 890 D HA 0.411 5.046 4.640 -0.008 0.000 0.248 890 D C -0.741 175.501 176.300 -0.098 0.000 1.096 890 D CA 0.127 54.130 54.000 0.004 0.000 0.863 890 D CB 1.607 42.399 40.800 -0.014 0.000 1.156 890 D HN 0.266 nan 8.370 nan 0.000 0.450 891 F N 2.112 122.056 119.950 -0.010 0.000 2.426 891 F HA 0.314 4.836 4.527 -0.008 0.000 0.348 891 F C -1.721 174.068 175.800 -0.019 0.000 1.124 891 F CA -1.856 56.137 58.000 -0.012 0.000 1.008 891 F CB 1.472 40.470 39.000 -0.004 0.000 1.139 891 F HN 0.022 nan 8.300 nan 0.000 0.452 892 P HA 0.063 nan 4.420 nan 0.000 0.271 892 P C 0.927 178.265 177.300 0.063 0.000 1.233 892 P CA -0.220 62.909 63.100 0.048 0.000 0.789 892 P CB 0.768 32.467 31.700 -0.002 0.000 0.951 893 E N 0.593 120.810 120.200 0.028 0.000 2.021 893 E HA -0.246 4.099 4.350 -0.008 0.000 0.200 893 E C 1.600 178.199 176.600 -0.000 0.000 1.015 893 E CA 1.717 58.127 56.400 0.015 0.000 0.824 893 E CB -0.232 29.470 29.700 0.002 0.000 0.762 893 E HN 0.364 nan 8.360 nan 0.000 0.454 894 M N -0.365 119.219 119.600 -0.026 0.000 2.108 894 M HA -0.204 4.271 4.480 -0.008 0.000 0.261 894 M C 2.464 178.713 176.300 -0.085 0.000 1.066 894 M CA 1.211 56.474 55.300 -0.061 0.000 1.107 894 M CB -0.239 32.307 32.600 -0.090 0.000 1.356 894 M HN 0.265 nan 8.290 nan 0.000 0.406 895 M N 0.046 119.605 119.600 -0.067 0.000 2.086 895 M HA -0.132 4.343 4.480 -0.008 0.000 0.261 895 M C 2.533 178.875 176.300 0.069 0.000 1.067 895 M CA 1.882 57.156 55.300 -0.044 0.000 1.116 895 M CB -1.346 31.288 32.600 0.056 0.000 1.348 895 M HN 0.350 nan 8.290 nan 0.000 0.407 896 A N -0.268 122.608 122.820 0.093 0.000 1.933 896 A HA -0.209 4.107 4.320 -0.008 0.000 0.218 896 A C 2.137 179.717 177.584 -0.006 0.000 1.175 896 A CA 1.991 54.037 52.037 0.014 0.000 0.628 896 A CB -0.775 18.232 19.000 0.011 0.000 0.814 896 A HN 0.610 nan 8.150 nan 0.000 0.444 897 E N -0.258 119.942 120.200 0.001 0.000 2.047 897 E HA -0.143 4.202 4.350 -0.008 0.000 0.191 897 E C 1.901 178.515 176.600 0.024 0.000 0.987 897 E CA 1.184 57.586 56.400 0.002 0.000 0.799 897 E CB -0.191 29.504 29.700 -0.009 0.000 0.752 897 E HN 0.666 nan 8.360 nan 0.000 0.449 898 I N 0.857 121.437 120.570 0.016 0.000 2.252 898 I HA -0.250 3.915 4.170 -0.008 0.000 0.245 898 I C 2.267 178.494 176.117 0.183 0.000 1.102 898 I CA 0.892 62.233 61.300 0.067 0.000 1.385 898 I CB -0.118 37.868 38.000 -0.023 0.000 1.064 898 I HN 0.197 nan 8.210 nan 0.000 0.414 899 I N 0.328 121.013 120.570 0.191 0.000 2.676 899 I HA -0.190 3.975 4.170 -0.008 0.000 0.259 899 I C 2.414 178.664 176.117 0.221 0.000 1.194 899 I CA 1.250 62.709 61.300 0.266 0.000 1.473 899 I CB -0.226 37.922 38.000 0.247 0.000 1.096 899 I HN 0.283 nan 8.210 nan 0.000 0.443 900 S N -0.830 114.945 115.700 0.126 0.000 2.503 900 S HA 0.102 4.567 4.470 -0.008 0.000 0.215 900 S C 1.542 176.215 174.600 0.121 0.000 1.003 900 S CA 0.051 58.325 58.200 0.124 0.000 0.910 900 S CB 0.178 63.397 63.200 0.031 0.000 0.790 900 S HN 0.191 nan 8.310 nan 0.000 0.514 901 V N 0.792 120.769 119.914 0.104 0.000 2.911 901 V HA 0.132 4.247 4.120 -0.008 0.000 0.237 901 V C 2.458 178.619 176.094 0.111 0.000 1.156 901 V CA 0.502 62.854 62.300 0.087 0.000 1.180 901 V CB -0.164 31.693 31.823 0.057 0.000 0.932 901 V HN 0.296 nan 8.190 nan 0.000 0.483 902 Q N 0.048 119.933 119.800 0.142 0.000 2.165 902 Q HA 0.085 4.421 4.340 -0.008 0.000 0.197 902 Q C 2.352 178.479 176.000 0.212 0.000 0.952 902 Q CA 1.071 57.007 55.803 0.222 0.000 0.848 902 Q CB -0.598 28.240 28.738 0.166 0.000 0.931 902 Q HN 0.466 nan 8.270 nan 0.000 0.470 903 V N 2.286 122.302 119.914 0.170 0.000 2.332 903 V HA -0.197 3.918 4.120 -0.008 0.000 0.248 903 V C -0.731 175.314 176.094 -0.082 0.000 1.055 903 V CA 2.041 64.357 62.300 0.027 0.000 1.038 903 V CB -1.699 30.221 31.823 0.163 0.000 0.651 903 V HN 0.210 nan 8.190 nan 0.000 0.450 904 P HA -0.125 nan 4.420 nan 0.000 0.220 904 P C 1.533 178.748 177.300 -0.142 0.000 1.148 904 P CA 1.240 64.220 63.100 -0.199 0.000 0.803 904 P CB -0.058 31.574 31.700 -0.114 0.000 0.782 905 K N -0.797 119.565 120.400 -0.064 0.000 2.148 905 K HA -0.044 4.271 4.320 -0.008 0.000 0.204 905 K C 1.966 178.473 176.600 -0.156 0.000 1.050 905 K CA 1.070 57.309 56.287 -0.080 0.000 0.942 905 K CB -0.438 32.054 32.500 -0.014 0.000 0.724 905 K HN 0.217 nan 8.250 nan 0.000 0.446 906 I N 1.040 121.500 120.570 -0.183 0.000 2.233 906 I HA -0.246 3.919 4.170 -0.008 0.000 0.243 906 I C 2.128 178.144 176.117 -0.167 0.000 1.093 906 I CA 1.077 62.243 61.300 -0.222 0.000 1.380 906 I CB -0.224 37.588 38.000 -0.313 0.000 1.067 906 I HN 0.074 nan 8.210 nan 0.000 0.413 907 L N 0.513 121.627 121.223 -0.182 0.000 2.191 907 L HA -0.158 4.177 4.340 -0.008 0.000 0.212 907 L C 2.443 179.228 176.870 -0.141 0.000 1.103 907 L CA 1.469 56.211 54.840 -0.162 0.000 0.769 907 L CB -0.615 41.287 42.059 -0.262 0.000 0.908 907 L HN 0.364 nan 8.230 nan 0.000 0.438 908 S N -0.941 114.672 115.700 -0.145 0.000 2.593 908 S HA 0.187 4.652 4.470 -0.008 0.000 0.217 908 S C 1.487 176.035 174.600 -0.087 0.000 0.966 908 S CA 0.288 58.422 58.200 -0.109 0.000 0.914 908 S CB 0.403 63.541 63.200 -0.103 0.000 0.776 908 S HN 0.533 nan 8.310 nan 0.000 0.523 909 G N 1.574 110.317 108.800 -0.094 0.000 2.143 909 G HA2 -0.294 3.662 3.960 -0.008 0.000 0.249 909 G HA3 -0.294 3.662 3.960 -0.008 0.000 0.249 909 G C 0.690 175.532 174.900 -0.096 0.000 0.981 909 G CA 0.516 45.567 45.100 -0.082 0.000 0.665 909 G HN 0.566 nan 8.290 nan 0.000 0.528 910 K N -0.913 119.417 120.400 -0.117 0.000 2.305 910 K HA 0.350 4.666 4.320 -0.008 0.000 0.199 910 K C 0.631 177.121 176.600 -0.185 0.000 1.047 910 K CA 0.933 57.145 56.287 -0.124 0.000 0.976 910 K CB 0.702 33.141 32.500 -0.103 0.000 0.765 910 K HN 0.304 nan 8.250 nan 0.000 0.474 911 V N 2.083 121.849 119.914 -0.246 0.000 2.531 911 V HA 0.267 4.382 4.120 -0.008 0.000 0.301 911 V C -0.780 175.158 176.094 -0.261 0.000 1.034 911 V CA -0.919 61.158 62.300 -0.371 0.000 0.865 911 V CB 1.735 33.126 31.823 -0.720 0.000 0.995 911 V HN 0.059 nan 8.190 nan 0.000 0.424 912 K N 4.883 125.159 120.400 -0.206 0.000 2.426 912 K HA 0.619 4.934 4.320 -0.008 0.000 0.251 912 K C -2.942 173.589 176.600 -0.115 0.000 0.941 912 K CA -1.959 54.258 56.287 -0.117 0.000 0.808 912 K CB 2.708 35.175 32.500 -0.055 0.000 1.265 912 K HN 0.317 nan 8.250 nan 0.000 0.432 913 P HA 0.166 nan 4.420 nan 0.000 0.272 913 P C -0.671 176.503 177.300 -0.209 0.000 1.223 913 P CA -0.201 62.770 63.100 -0.215 0.000 0.784 913 P CB 0.501 31.963 31.700 -0.397 0.000 0.923 914 I N 2.673 123.098 120.570 -0.242 0.000 2.291 914 I HA 0.217 4.382 4.170 -0.008 0.000 0.290 914 I C -0.204 175.721 176.117 -0.319 0.000 1.050 914 I CA -0.464 60.719 61.300 -0.195 0.000 1.245 914 I CB 0.049 37.952 38.000 -0.161 0.000 1.405 914 I HN 0.293 nan 8.210 nan 0.000 0.478 915 Y N 5.108 125.323 120.300 -0.141 0.000 2.308 915 Y HA 0.229 4.774 4.550 -0.008 0.000 0.329 915 Y C 0.758 176.560 175.900 -0.163 0.000 1.111 915 Y CA -0.160 57.882 58.100 -0.096 0.000 1.179 915 Y CB 1.007 39.464 38.460 -0.004 0.000 1.201 915 Y HN 0.437 nan 8.280 nan 0.000 0.483 916 F N 0.006 120.007 119.950 0.084 0.000 2.163 916 F HA -0.094 4.428 4.527 -0.008 0.000 0.297 916 F C 1.220 176.871 175.800 -0.247 0.000 1.094 916 F CA 1.117 59.043 58.000 -0.124 0.000 1.290 916 F CB 0.066 38.900 39.000 -0.277 0.000 1.017 916 F HN 0.482 nan 8.300 nan 0.000 0.483 917 H N -1.160 118.079 119.070 0.282 0.000 2.615 917 H HA 0.439 4.990 4.556 -0.008 0.000 0.346 917 H C -0.132 175.249 175.328 0.088 0.000 1.200 917 H CA -0.380 55.766 56.048 0.164 0.000 1.264 917 H CB 1.283 31.113 29.762 0.113 0.000 1.699 917 H HN -0.112 nan 8.280 nan 0.000 0.567 918 T N 0.000 114.653 114.554 0.165 0.000 3.816 918 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 918 T CA 0.000 62.123 62.100 0.039 0.000 1.349 918 T CB 0.000 68.890 68.868 0.037 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658