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 2hvc_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 0.000 174.996 174.990 0.011 0.000 1.270 669 C CA 0.000 59.020 59.018 0.003 0.000 1.963 669 C CB 0.000 27.738 27.740 -0.004 0.000 2.134 670 Q N 2.056 121.863 119.800 0.012 0.000 2.262 670 Q HA 0.236 4.580 4.340 0.008 0.000 0.298 670 Q C -1.582 174.446 176.000 0.046 0.000 1.083 670 Q CA 0.184 56.002 55.803 0.026 0.000 0.962 670 Q CB 0.481 29.235 28.738 0.027 0.000 1.104 670 Q HN 0.582 nan 8.270 nan 0.000 0.376 671 P HA 0.163 nan 4.420 nan 0.000 0.282 671 P C 0.423 177.757 177.300 0.056 0.000 1.373 671 P CA 0.040 63.172 63.100 0.053 0.000 1.001 671 P CB 0.456 32.177 31.700 0.036 0.000 1.489 672 I N -0.331 120.276 120.570 0.061 0.000 2.127 672 I HA -0.272 3.903 4.170 0.008 0.000 0.241 672 I C 2.291 178.456 176.117 0.079 0.000 1.075 672 I CA 1.587 62.921 61.300 0.058 0.000 1.334 672 I CB -0.616 37.417 38.000 0.056 0.000 1.040 672 I HN -0.123 nan 8.210 nan 0.000 0.405 673 F N 1.294 121.228 119.950 -0.026 0.000 2.095 673 F HA -0.237 4.296 4.527 0.011 0.000 0.298 673 F C 2.161 177.960 175.800 -0.003 0.000 1.104 673 F CA 1.769 59.748 58.000 -0.036 0.000 1.232 673 F CB -0.349 38.608 39.000 -0.072 0.000 0.987 673 F HN -0.096 nan 8.300 nan 0.000 0.475 674 L N -0.211 120.984 121.223 -0.048 0.000 2.156 674 L HA -0.179 4.166 4.340 0.008 0.000 0.208 674 L C 2.230 179.042 176.870 -0.096 0.000 1.095 674 L CA 0.711 55.480 54.840 -0.118 0.000 0.770 674 L CB -0.819 41.254 42.059 0.023 0.000 0.914 674 L HN 0.130 nan 8.230 nan 0.000 0.439 675 N N 0.070 118.743 118.700 -0.045 0.000 2.069 675 N HA -0.161 4.583 4.740 0.008 0.000 0.191 675 N C 1.899 177.378 175.510 -0.052 0.000 1.031 675 N CA 1.352 54.386 53.050 -0.026 0.000 0.852 675 N CB -0.447 38.037 38.487 -0.005 0.000 1.018 675 N HN 0.087 nan 8.380 nan 0.000 0.423 676 V N 1.958 121.817 119.914 -0.091 0.000 2.261 676 V HA -0.185 3.940 4.120 0.008 0.000 0.246 676 V C 2.488 178.510 176.094 -0.120 0.000 1.047 676 V CA 1.225 63.464 62.300 -0.101 0.000 1.015 676 V CB -0.616 31.135 31.823 -0.119 0.000 0.642 676 V HN 0.258 nan 8.190 nan 0.000 0.446 677 L N -0.324 120.758 121.223 -0.235 0.000 2.043 677 L HA -0.254 4.091 4.340 0.008 0.000 0.212 677 L C 2.618 179.479 176.870 -0.015 0.000 1.075 677 L CA 1.984 56.734 54.840 -0.149 0.000 0.752 677 L CB -0.734 41.168 42.059 -0.261 0.000 0.891 677 L HN 0.439 nan 8.230 nan 0.000 0.432 678 E N 0.001 120.184 120.200 -0.029 0.000 2.072 678 E HA -0.191 4.164 4.350 0.008 0.000 0.191 678 E C 2.305 178.928 176.600 0.037 0.000 0.985 678 E CA 1.110 57.521 56.400 0.017 0.000 0.801 678 E CB -0.150 29.558 29.700 0.013 0.000 0.750 678 E HN 0.488 nan 8.360 nan 0.000 0.452 679 A N 1.650 124.483 122.820 0.022 0.000 1.933 679 A HA -0.165 4.160 4.320 0.008 0.000 0.218 679 A C 2.221 179.843 177.584 0.063 0.000 1.175 679 A CA 1.408 53.466 52.037 0.034 0.000 0.628 679 A CB -0.774 18.236 19.000 0.017 0.000 0.814 679 A HN 0.427 nan 8.150 nan 0.000 0.444 680 I N -3.059 117.564 120.570 0.088 0.000 3.728 680 I HA 0.201 4.375 4.170 0.008 0.000 0.307 680 I C 0.515 176.793 176.117 0.268 0.000 1.276 680 I CA -0.050 61.345 61.300 0.159 0.000 1.285 680 I CB -0.243 37.833 38.000 0.128 0.000 1.038 680 I HN 0.061 nan 8.210 nan 0.000 0.445 681 E N 4.024 124.338 120.200 0.190 0.000 2.493 681 E HA 0.160 4.515 4.350 0.008 0.000 0.255 681 E C -2.148 174.501 176.600 0.081 0.000 0.999 681 E CA -1.538 54.931 56.400 0.116 0.000 0.934 681 E CB 0.163 29.908 29.700 0.075 0.000 0.940 681 E HN 0.259 nan 8.360 nan 0.000 0.473 682 P HA 0.158 nan 4.420 nan 0.000 0.269 682 P C -0.135 177.163 177.300 -0.005 0.000 1.209 682 P CA -0.076 63.052 63.100 0.047 0.000 0.776 682 P CB 1.029 32.721 31.700 -0.013 0.000 0.876 683 G N 0.914 109.715 108.800 0.002 0.000 2.525 683 G HA2 0.340 4.305 3.960 0.008 0.000 0.287 683 G HA3 0.340 4.305 3.960 0.008 0.000 0.287 683 G C -0.457 174.393 174.900 -0.085 0.000 1.350 683 G CA -0.628 44.461 45.100 -0.018 0.000 1.039 683 G HN 0.390 nan 8.290 nan 0.000 0.513 684 V N -0.669 119.217 119.914 -0.045 0.000 2.788 684 V HA 0.182 4.306 4.120 0.008 0.000 0.307 684 V C 0.184 176.227 176.094 -0.084 0.000 1.069 684 V CA 0.219 62.496 62.300 -0.038 0.000 1.173 684 V CB 1.084 32.912 31.823 0.008 0.000 0.925 684 V HN 0.369 nan 8.190 nan 0.000 0.492 685 V N 4.525 124.392 119.914 -0.079 0.000 2.482 685 V HA 0.305 4.430 4.120 0.008 0.000 0.295 685 V C -0.043 176.044 176.094 -0.011 0.000 1.026 685 V CA -0.615 61.635 62.300 -0.083 0.000 0.856 685 V CB 1.573 33.308 31.823 -0.146 0.000 1.001 685 V HN 1.008 nan 8.190 nan 0.000 0.424 686 C N 3.056 122.362 119.300 0.010 0.000 2.443 686 C HA 0.600 5.065 4.460 0.008 0.000 0.369 686 C C 1.789 176.798 174.990 0.030 0.000 1.241 686 C CA 0.339 59.369 59.018 0.020 0.000 2.413 686 C CB 1.282 29.037 27.740 0.026 0.000 2.451 686 C HN 1.026 nan 8.230 nan 0.000 0.595 687 A N 0.990 123.830 122.820 0.033 0.000 2.081 687 A HA 0.438 4.763 4.320 0.008 0.000 0.214 687 A C 1.689 179.306 177.584 0.054 0.000 1.158 687 A CA 1.086 53.147 52.037 0.039 0.000 0.724 687 A CB -0.688 18.326 19.000 0.024 0.000 0.826 687 A HN 2.082 nan 8.150 nan 0.000 0.463 688 G N -1.277 107.559 108.800 0.060 0.000 2.132 688 G HA2 -0.269 3.695 3.960 0.008 0.000 0.234 688 G HA3 -0.269 3.695 3.960 0.008 0.000 0.234 688 G C 0.055 174.992 174.900 0.062 0.000 0.989 688 G CA 0.429 45.557 45.100 0.048 0.000 0.676 688 G HN 0.975 nan 8.290 nan 0.000 0.522 689 H N 0.785 119.848 119.070 -0.012 0.000 2.683 689 H HA 0.501 5.061 4.556 0.007 0.000 0.339 689 H C -0.021 175.302 175.328 -0.008 0.000 1.081 689 H CA 0.322 56.363 56.048 -0.013 0.000 1.432 689 H CB 1.077 30.835 29.762 -0.007 0.000 1.462 689 H HN 0.184 nan 8.280 nan 0.000 0.557 690 D N 2.935 123.045 120.400 -0.483 0.000 2.359 690 D HA 0.070 4.715 4.640 0.008 0.000 0.230 690 D C 0.108 176.163 176.300 -0.408 0.000 1.118 690 D CA -0.292 53.522 54.000 -0.311 0.000 0.844 690 D CB 0.367 41.032 40.800 -0.225 0.000 1.059 690 D HN 0.580 nan 8.370 nan 0.000 0.493 691 N N 3.273 121.888 118.700 -0.142 0.000 2.521 691 N HA -0.069 4.676 4.740 0.008 0.000 0.188 691 N C 0.337 175.834 175.510 -0.020 0.000 1.146 691 N CA 0.059 53.099 53.050 -0.017 0.000 0.893 691 N CB 0.241 38.780 38.487 0.087 0.000 0.975 691 N HN 0.393 nan 8.380 nan 0.000 0.451 692 N N 1.128 119.794 118.700 -0.057 0.000 2.422 692 N HA -0.030 4.715 4.740 0.008 0.000 0.181 692 N C -0.014 175.475 175.510 -0.035 0.000 1.080 692 N CA 0.271 53.301 53.050 -0.033 0.000 0.893 692 N CB 0.308 38.775 38.487 -0.034 0.000 0.973 692 N HN 0.506 nan 8.380 nan 0.000 0.456 693 Q N 0.326 120.085 119.800 -0.068 0.000 2.259 693 Q HA 0.511 4.856 4.340 0.008 0.000 0.246 693 Q C -2.511 173.492 176.000 0.005 0.000 0.920 693 Q CA -1.835 53.939 55.803 -0.048 0.000 0.895 693 Q CB 0.065 28.746 28.738 -0.094 0.000 1.220 693 Q HN -0.080 nan 8.270 nan 0.000 0.439 694 P HA -0.047 nan 4.420 nan 0.000 0.264 694 P C -1.019 176.333 177.300 0.087 0.000 1.183 694 P CA 0.138 63.274 63.100 0.060 0.000 0.763 694 P CB 0.387 32.117 31.700 0.051 0.000 0.807 695 D N 1.747 122.223 120.400 0.127 0.000 2.342 695 D HA 0.129 4.774 4.640 0.008 0.000 0.260 695 D C 0.296 176.636 176.300 0.067 0.000 1.278 695 D CA 0.592 54.650 54.000 0.097 0.000 0.910 695 D CB 0.125 40.994 40.800 0.115 0.000 1.079 695 D HN 0.293 nan 8.370 nan 0.000 0.496 696 S N 1.259 116.991 115.700 0.054 0.000 2.570 696 S HA 0.312 4.787 4.470 0.008 0.000 0.286 696 S C 0.708 175.365 174.600 0.094 0.000 1.099 696 S CA -0.887 57.358 58.200 0.075 0.000 0.913 696 S CB 1.405 64.652 63.200 0.079 0.000 1.085 696 S HN 0.250 nan 8.310 nan 0.000 0.480 697 F N 2.316 122.259 119.950 -0.011 0.000 2.091 697 F HA -0.045 4.487 4.527 0.009 0.000 0.299 697 F C 2.419 178.234 175.800 0.025 0.000 1.103 697 F CA 2.170 60.178 58.000 0.013 0.000 1.228 697 F CB -1.000 38.021 39.000 0.034 0.000 0.984 697 F HN 0.835 nan 8.300 nan 0.000 0.477 698 A N 0.448 123.256 122.820 -0.019 0.000 1.865 698 A HA -0.099 4.225 4.320 0.008 0.000 0.217 698 A C 2.478 179.986 177.584 -0.127 0.000 1.191 698 A CA 2.357 54.322 52.037 -0.119 0.000 0.623 698 A CB -1.684 17.321 19.000 0.008 0.000 0.826 698 A HN 0.543 nan 8.150 nan 0.000 0.444 699 A N -0.401 122.398 122.820 -0.035 0.000 1.877 699 A HA -0.051 4.273 4.320 0.008 0.000 0.216 699 A C 2.229 179.829 177.584 0.026 0.000 1.186 699 A CA 1.590 53.639 52.037 0.020 0.000 0.620 699 A CB -0.718 18.330 19.000 0.079 0.000 0.822 699 A HN 0.478 nan 8.150 nan 0.000 0.443 700 L N -0.694 120.511 121.223 -0.030 0.000 1.989 700 L HA -0.179 4.166 4.340 0.008 0.000 0.211 700 L C 2.491 179.275 176.870 -0.143 0.000 1.071 700 L CA 0.897 55.674 54.840 -0.104 0.000 0.749 700 L CB -0.535 41.448 42.059 -0.127 0.000 0.890 700 L HN 0.296 nan 8.230 nan 0.000 0.431 701 L N -0.643 120.430 121.223 -0.251 0.000 2.191 701 L HA -0.147 4.198 4.340 0.008 0.000 0.212 701 L C 2.617 179.297 176.870 -0.316 0.000 1.103 701 L CA 1.495 56.145 54.840 -0.317 0.000 0.769 701 L CB -1.053 40.662 42.059 -0.573 0.000 0.908 701 L HN 0.266 nan 8.230 nan 0.000 0.438 702 S N -0.885 114.659 115.700 -0.261 0.000 2.406 702 S HA -0.091 4.384 4.470 0.008 0.000 0.228 702 S C 2.179 176.689 174.600 -0.151 0.000 1.020 702 S CA 1.030 59.094 58.200 -0.225 0.000 0.965 702 S CB 0.153 63.267 63.200 -0.143 0.000 0.798 702 S HN 0.372 nan 8.310 nan 0.000 0.488 703 S N 1.559 117.207 115.700 -0.086 0.000 2.387 703 S HA 0.140 4.615 4.470 0.008 0.000 0.226 703 S C 1.768 176.303 174.600 -0.107 0.000 1.026 703 S CA 0.580 58.760 58.200 -0.034 0.000 0.972 703 S CB -0.303 62.934 63.200 0.062 0.000 0.814 703 S HN 0.350 nan 8.310 nan 0.000 0.477 704 L N 1.745 122.858 121.223 -0.183 0.000 2.046 704 L HA -0.167 4.178 4.340 0.008 0.000 0.208 704 L C 2.082 178.875 176.870 -0.128 0.000 1.077 704 L CA 1.033 55.739 54.840 -0.223 0.000 0.747 704 L CB -0.630 41.248 42.059 -0.302 0.000 0.896 704 L HN 0.283 nan 8.230 nan 0.000 0.432 705 N N -0.276 118.312 118.700 -0.187 0.000 2.166 705 N HA -0.219 4.526 4.740 0.008 0.000 0.186 705 N C 1.767 177.223 175.510 -0.090 0.000 1.019 705 N CA 1.132 54.067 53.050 -0.191 0.000 0.856 705 N CB -0.222 37.980 38.487 -0.475 0.000 0.993 705 N HN 0.279 nan 8.380 nan 0.000 0.426 706 E N 0.935 121.087 120.200 -0.081 0.000 2.106 706 E HA -0.069 4.285 4.350 0.008 0.000 0.192 706 E C 1.822 178.432 176.600 0.018 0.000 0.984 706 E CA 0.427 56.811 56.400 -0.027 0.000 0.806 706 E CB -0.420 29.267 29.700 -0.022 0.000 0.750 706 E HN 0.219 nan 8.360 nan 0.000 0.458 707 L N 0.108 121.341 121.223 0.017 0.000 2.046 707 L HA 0.053 4.398 4.340 0.008 0.000 0.208 707 L C 2.148 179.102 176.870 0.141 0.000 1.077 707 L CA 2.395 57.271 54.840 0.060 0.000 0.747 707 L CB -1.130 40.946 42.059 0.027 0.000 0.896 707 L HN 0.230 nan 8.230 nan 0.000 0.432 708 G N -0.962 107.935 108.800 0.162 0.000 2.491 708 G HA2 -0.395 3.569 3.960 0.008 0.000 0.218 708 G HA3 -0.395 3.569 3.960 0.008 0.000 0.218 708 G C 1.483 176.485 174.900 0.170 0.000 1.180 708 G CA 0.978 46.261 45.100 0.306 0.000 0.774 708 G HN 0.495 nan 8.290 nan 0.000 0.562 709 E N 0.498 120.729 120.200 0.051 0.000 2.085 709 E HA -0.154 4.201 4.350 0.008 0.000 0.194 709 E C 2.736 179.388 176.600 0.087 0.000 0.994 709 E CA 1.281 57.692 56.400 0.018 0.000 0.801 709 E CB -0.067 29.639 29.700 0.009 0.000 0.743 709 E HN 0.439 nan 8.360 nan 0.000 0.453 710 R N -0.024 120.551 120.500 0.124 0.000 2.075 710 R HA -0.114 4.231 4.340 0.008 0.000 0.232 710 R C 2.447 178.919 176.300 0.287 0.000 1.126 710 R CA 1.502 57.707 56.100 0.175 0.000 0.963 710 R CB -0.507 29.881 30.300 0.147 0.000 0.858 710 R HN 0.379 nan 8.270 nan 0.000 0.435 711 Q N 0.747 120.718 119.800 0.285 0.000 2.119 711 Q HA -0.093 4.251 4.340 0.008 0.000 0.201 711 Q C 2.173 178.440 176.000 0.444 0.000 0.972 711 Q CA 0.813 56.818 55.803 0.336 0.000 0.847 711 Q CB -0.173 28.752 28.738 0.312 0.000 0.903 711 Q HN 0.113 nan 8.270 nan 0.000 0.433 712 L N 0.408 121.897 121.223 0.443 0.000 2.012 712 L HA -0.190 4.154 4.340 0.008 0.000 0.210 712 L C 2.089 179.096 176.870 0.228 0.000 1.073 712 L CA 1.532 56.578 54.840 0.344 0.000 0.748 712 L CB -0.585 41.432 42.059 -0.070 0.000 0.891 712 L HN 0.002 nan 8.230 nan 0.000 0.431 713 V N -0.464 119.545 119.914 0.159 0.000 2.282 713 V HA -0.381 3.744 4.120 0.008 0.000 0.249 713 V C 2.437 178.560 176.094 0.049 0.000 1.057 713 V CA 2.318 64.657 62.300 0.065 0.000 1.032 713 V CB -1.006 30.818 31.823 0.002 0.000 0.645 713 V HN 0.585 nan 8.190 nan 0.000 0.447 714 H N -0.926 118.218 119.070 0.123 0.000 2.357 714 H HA -0.083 4.476 4.556 0.005 0.000 0.301 714 H C 2.204 177.631 175.328 0.164 0.000 1.082 714 H CA 1.712 57.831 56.048 0.118 0.000 1.342 714 H CB -0.379 29.433 29.762 0.083 0.000 1.389 714 H HN 0.200 nan 8.280 nan 0.000 0.511 715 V N -0.030 120.071 119.914 0.312 0.000 2.332 715 V HA -0.254 3.871 4.120 0.008 0.000 0.248 715 V C 2.342 178.637 176.094 0.335 0.000 1.055 715 V CA 1.588 64.083 62.300 0.325 0.000 1.038 715 V CB -0.540 31.499 31.823 0.360 0.000 0.651 715 V HN 0.266 nan 8.190 nan 0.000 0.450 716 V N -0.262 119.782 119.914 0.216 0.000 2.295 716 V HA -0.297 3.827 4.120 0.008 0.000 0.246 716 V C 2.436 178.561 176.094 0.052 0.000 1.049 716 V CA 2.198 64.565 62.300 0.110 0.000 1.024 716 V CB -0.699 31.172 31.823 0.080 0.000 0.648 716 V HN 0.552 nan 8.190 nan 0.000 0.447 717 K N -1.237 119.209 120.400 0.077 0.000 2.057 717 K HA -0.252 4.073 4.320 0.008 0.000 0.207 717 K C 1.953 178.588 176.600 0.059 0.000 1.049 717 K CA 2.007 58.322 56.287 0.047 0.000 0.931 717 K CB -0.348 32.173 32.500 0.034 0.000 0.714 717 K HN 0.663 nan 8.250 nan 0.000 0.440 718 W N 1.776 123.039 121.300 -0.062 0.000 2.354 718 W HA -0.220 4.444 4.660 0.006 0.000 0.315 718 W C 2.198 178.600 176.519 -0.195 0.000 1.206 718 W CA 2.095 59.390 57.345 -0.085 0.000 1.290 718 W CB -0.493 28.937 29.460 -0.049 0.000 1.152 718 W HN 0.051 nan 8.180 nan 0.000 0.489 719 A N 0.874 123.402 122.820 -0.487 0.000 1.883 719 A HA -0.246 4.079 4.320 0.008 0.000 0.217 719 A C 1.960 178.775 177.584 -1.282 0.000 1.186 719 A CA 2.167 53.494 52.037 -1.184 0.000 0.624 719 A CB -0.878 17.580 19.000 -0.904 0.000 0.822 719 A HN 0.424 nan 8.150 nan 0.000 0.444 720 K N -0.559 119.416 120.400 -0.708 0.000 2.442 720 K HA 0.054 4.379 4.320 0.008 0.000 0.198 720 K C 1.476 178.010 176.600 -0.110 0.000 1.042 720 K CA 0.747 56.877 56.287 -0.262 0.000 0.958 720 K CB -0.155 32.331 32.500 -0.023 0.000 0.766 720 K HN 0.456 nan 8.250 nan 0.000 0.474 721 A N 0.649 123.339 122.820 -0.216 0.000 2.387 721 A HA 0.202 4.526 4.320 0.008 0.000 0.234 721 A C 0.468 177.963 177.584 -0.149 0.000 1.253 721 A CA -0.287 51.678 52.037 -0.120 0.000 0.894 721 A CB 0.145 19.097 19.000 -0.081 0.000 0.963 721 A HN 0.072 nan 8.150 nan 0.000 0.508 722 L N 0.980 122.052 121.223 -0.250 0.000 2.397 722 L HA 0.250 4.595 4.340 0.008 0.000 0.271 722 L C -2.270 174.675 176.870 0.125 0.000 1.148 722 L CA -1.997 52.757 54.840 -0.143 0.000 0.825 722 L CB 0.734 42.618 42.059 -0.291 0.000 1.117 722 L HN 0.030 nan 8.230 nan 0.000 0.456 723 P HA 0.004 nan 4.420 nan 0.000 0.260 723 P C 0.672 178.137 177.300 0.274 0.000 1.185 723 P CA 0.839 64.072 63.100 0.221 0.000 0.763 723 P CB 0.583 32.438 31.700 0.257 0.000 0.776 724 G N 2.971 111.866 108.800 0.157 0.000 2.184 724 G HA2 -0.389 3.576 3.960 0.008 0.000 0.264 724 G HA3 -0.389 3.576 3.960 0.008 0.000 0.264 724 G C 0.854 175.830 174.900 0.127 0.000 0.975 724 G CA 0.252 45.413 45.100 0.101 0.000 0.642 724 G HN 0.499 nan 8.290 nan 0.000 0.536 725 F N 1.395 121.393 119.950 0.080 0.000 2.126 725 F HA 0.019 4.552 4.527 0.010 0.000 0.299 725 F C 2.592 178.424 175.800 0.053 0.000 1.096 725 F CA 2.267 60.318 58.000 0.085 0.000 1.255 725 F CB -0.108 38.911 39.000 0.031 0.000 0.997 725 F HN 0.212 nan 8.300 nan 0.000 0.479 726 R N 0.395 120.945 120.500 0.083 0.000 2.280 726 R HA -0.061 4.283 4.340 0.008 0.000 0.207 726 R C 1.122 177.365 176.300 -0.095 0.000 1.043 726 R CA 0.987 57.077 56.100 -0.017 0.000 1.006 726 R CB -0.793 29.540 30.300 0.055 0.000 0.885 726 R HN 0.566 nan 8.270 nan 0.000 0.467 727 N N 0.503 119.128 118.700 -0.124 0.000 2.375 727 N HA 0.001 4.745 4.740 0.008 0.000 0.220 727 N C -0.291 175.106 175.510 -0.188 0.000 1.170 727 N CA 0.022 52.949 53.050 -0.205 0.000 0.833 727 N CB 0.314 38.630 38.487 -0.284 0.000 1.069 727 N HN 0.104 nan 8.380 nan 0.000 0.479 728 L N 0.942 122.101 121.223 -0.106 0.000 2.331 728 L HA 0.224 4.569 4.340 0.008 0.000 0.275 728 L C 0.704 177.627 176.870 0.089 0.000 1.022 728 L CA -0.977 53.881 54.840 0.029 0.000 0.812 728 L CB 1.545 43.491 42.059 -0.189 0.000 1.257 728 L HN 0.291 nan 8.230 nan 0.000 0.435 729 H N 1.673 120.823 119.070 0.133 0.000 3.001 729 H HA -0.064 4.497 4.556 0.008 0.000 0.334 729 H C 0.872 176.210 175.328 0.015 0.000 1.034 729 H CA 0.635 56.730 56.048 0.079 0.000 1.420 729 H CB 1.604 31.394 29.762 0.047 0.000 1.405 729 H HN 0.511 nan 8.280 nan 0.000 0.593 730 V N 4.881 124.644 119.914 -0.252 0.000 2.380 730 V HA -0.278 3.847 4.120 0.008 0.000 0.251 730 V C 1.309 177.490 176.094 0.145 0.000 1.063 730 V CA 2.644 64.912 62.300 -0.055 0.000 1.055 730 V CB -0.202 31.543 31.823 -0.130 0.000 0.657 730 V HN 0.736 nan 8.190 nan 0.000 0.455 731 D N -0.318 120.341 120.400 0.431 0.000 2.234 731 D HA -0.081 4.564 4.640 0.008 0.000 0.205 731 D C 1.871 178.255 176.300 0.140 0.000 0.962 731 D CA 1.207 55.349 54.000 0.236 0.000 0.855 731 D CB -0.266 40.632 40.800 0.163 0.000 0.951 731 D HN 0.524 nan 8.370 nan 0.000 0.500 732 D N 0.369 120.874 120.400 0.176 0.000 2.183 732 D HA -0.082 4.562 4.640 0.008 0.000 0.203 732 D C 1.990 178.345 176.300 0.092 0.000 0.969 732 D CA 0.512 54.575 54.000 0.105 0.000 0.842 732 D CB -0.077 40.799 40.800 0.126 0.000 0.957 732 D HN 0.314 nan 8.370 nan 0.000 0.484 733 Q N -0.193 119.639 119.800 0.053 0.000 2.014 733 Q HA -0.181 4.163 4.340 0.008 0.000 0.207 733 Q C 2.095 178.248 176.000 0.255 0.000 0.993 733 Q CA 1.345 57.185 55.803 0.062 0.000 0.850 733 Q CB -0.135 28.627 28.738 0.039 0.000 0.916 733 Q HN 0.146 nan 8.270 nan 0.000 0.417 734 M N -0.012 119.676 119.600 0.146 0.000 2.159 734 M HA -0.102 4.383 4.480 0.008 0.000 0.263 734 M C 1.950 178.235 176.300 -0.026 0.000 1.063 734 M CA 1.530 56.881 55.300 0.084 0.000 1.110 734 M CB -0.424 32.201 32.600 0.042 0.000 1.374 734 M HN 0.257 nan 8.290 nan 0.000 0.411 735 A N -0.763 122.003 122.820 -0.090 0.000 1.873 735 A HA -0.113 4.212 4.320 0.008 0.000 0.215 735 A C 2.156 179.495 177.584 -0.410 0.000 1.186 735 A CA 2.022 53.833 52.037 -0.377 0.000 0.616 735 A CB -1.454 17.401 19.000 -0.240 0.000 0.823 735 A HN 0.480 nan 8.150 nan 0.000 0.442 736 V N -1.859 118.060 119.914 0.009 0.000 2.515 736 V HA -0.159 3.966 4.120 0.008 0.000 0.250 736 V C 2.164 178.361 176.094 0.171 0.000 1.058 736 V CA 1.832 64.246 62.300 0.190 0.000 1.064 736 V CB -0.834 31.210 31.823 0.370 0.000 0.675 736 V HN 0.471 nan 8.190 nan 0.000 0.461 737 I N 0.295 120.961 120.570 0.159 0.000 2.202 737 I HA -0.232 3.943 4.170 0.008 0.000 0.242 737 I C 2.997 179.226 176.117 0.188 0.000 1.091 737 I CA 2.043 63.449 61.300 0.177 0.000 1.368 737 I CB -0.382 37.717 38.000 0.164 0.000 1.058 737 I HN 0.348 nan 8.210 nan 0.000 0.410 738 Q N -0.348 119.474 119.800 0.038 0.000 2.079 738 Q HA -0.199 4.146 4.340 0.008 0.000 0.200 738 Q C 2.192 178.279 176.000 0.144 0.000 0.974 738 Q CA 1.535 57.346 55.803 0.013 0.000 0.840 738 Q CB -0.153 28.477 28.738 -0.179 0.000 0.898 738 Q HN 0.475 nan 8.270 nan 0.000 0.430 739 Y N 0.423 120.815 120.300 0.154 0.000 2.220 739 Y HA -0.134 4.421 4.550 0.008 0.000 0.291 739 Y C 2.689 178.709 175.900 0.199 0.000 1.129 739 Y CA 1.189 59.364 58.100 0.125 0.000 1.161 739 Y CB -0.714 37.780 38.460 0.057 0.000 0.997 739 Y HN 0.150 nan 8.280 nan 0.000 0.522 740 S N -1.551 114.357 115.700 0.347 0.000 2.562 740 S HA -0.130 4.345 4.470 0.008 0.000 0.221 740 S C 1.711 176.458 174.600 0.246 0.000 0.975 740 S CA 0.010 58.361 58.200 0.250 0.000 0.918 740 S CB -0.880 62.414 63.200 0.156 0.000 0.772 740 S HN 0.535 nan 8.310 nan 0.000 0.531 741 W N 2.161 123.555 121.300 0.157 0.000 2.301 741 W HA -0.289 4.375 4.660 0.006 0.000 0.325 741 W C 2.161 178.752 176.519 0.119 0.000 1.250 741 W CA 2.291 59.714 57.345 0.131 0.000 1.261 741 W CB -0.578 28.964 29.460 0.136 0.000 1.157 741 W HN 0.361 nan 8.180 nan 0.000 0.473 742 M N 1.132 120.927 119.600 0.324 0.000 2.082 742 M HA -0.069 4.416 4.480 0.008 0.000 0.258 742 M C 2.211 178.413 176.300 -0.162 0.000 1.069 742 M CA 2.642 57.945 55.300 0.005 0.000 1.102 742 M CB -1.484 31.110 32.600 -0.010 0.000 1.336 742 M HN 0.101 nan 8.290 nan 0.000 0.404 743 G N -0.414 108.361 108.800 -0.041 0.000 2.422 743 G HA2 -0.169 3.796 3.960 0.008 0.000 0.218 743 G HA3 -0.169 3.796 3.960 0.008 0.000 0.218 743 G C 1.535 176.402 174.900 -0.055 0.000 1.146 743 G CA 1.075 46.155 45.100 -0.034 0.000 0.769 743 G HN 0.508 nan 8.290 nan 0.000 0.547 744 L N -0.073 121.071 121.223 -0.132 0.000 2.046 744 L HA -0.077 4.267 4.340 0.008 0.000 0.208 744 L C 3.093 179.836 176.870 -0.211 0.000 1.077 744 L CA 0.747 55.487 54.840 -0.165 0.000 0.747 744 L CB -0.322 41.590 42.059 -0.244 0.000 0.896 744 L HN 0.151 nan 8.230 nan 0.000 0.432 745 M N -0.868 118.474 119.600 -0.429 0.000 2.132 745 M HA -0.147 4.338 4.480 0.008 0.000 0.263 745 M C 2.417 178.620 176.300 -0.161 0.000 1.065 745 M CA 1.418 56.469 55.300 -0.414 0.000 1.122 745 M CB -0.995 31.156 32.600 -0.748 0.000 1.365 745 M HN 0.075 nan 8.290 nan 0.000 0.411 746 V N 0.106 119.960 119.914 -0.099 0.000 2.233 746 V HA -0.298 3.826 4.120 0.008 0.000 0.247 746 V C 2.263 178.433 176.094 0.126 0.000 1.050 746 V CA 2.032 64.336 62.300 0.006 0.000 1.010 746 V CB -0.874 30.969 31.823 0.033 0.000 0.637 746 V HN 0.244 nan 8.190 nan 0.000 0.444 747 F N 1.066 121.042 119.950 0.043 0.000 2.095 747 F HA -0.183 4.349 4.527 0.008 0.000 0.298 747 F C 2.289 178.289 175.800 0.334 0.000 1.104 747 F CA 1.573 59.706 58.000 0.220 0.000 1.232 747 F CB -0.702 38.393 39.000 0.159 0.000 0.987 747 F HN 0.079 nan 8.300 nan 0.000 0.475 748 A N 0.119 123.076 122.820 0.228 0.000 1.930 748 A HA -0.186 4.138 4.320 0.008 0.000 0.217 748 A C 2.310 179.901 177.584 0.011 0.000 1.175 748 A CA 1.614 53.752 52.037 0.168 0.000 0.627 748 A CB -0.830 18.213 19.000 0.072 0.000 0.815 748 A HN 0.484 nan 8.150 nan 0.000 0.443 749 M N 0.298 119.878 119.600 -0.032 0.000 2.159 749 M HA -0.104 4.381 4.480 0.008 0.000 0.263 749 M C 2.015 178.242 176.300 -0.122 0.000 1.063 749 M CA 2.024 57.255 55.300 -0.114 0.000 1.110 749 M CB -1.329 31.147 32.600 -0.207 0.000 1.374 749 M HN 0.370 nan 8.290 nan 0.000 0.411 750 G N -0.356 108.430 108.800 -0.023 0.000 2.422 750 G HA2 -0.280 3.684 3.960 0.008 0.000 0.218 750 G HA3 -0.280 3.684 3.960 0.008 0.000 0.218 750 G C 1.463 176.366 174.900 0.005 0.000 1.146 750 G CA 0.597 45.756 45.100 0.098 0.000 0.769 750 G HN 0.724 nan 8.290 nan 0.000 0.547 751 W N 1.512 122.450 121.300 -0.604 0.000 2.388 751 W HA -0.002 4.660 4.660 0.004 0.000 0.294 751 W C 2.468 178.579 176.519 -0.680 0.000 1.212 751 W CA 0.861 57.459 57.345 -1.244 0.000 1.271 751 W CB -0.041 28.219 29.460 -1.999 0.000 1.126 751 W HN 0.161 nan 8.180 nan 0.000 0.535 752 R N 0.274 120.528 120.500 -0.411 0.000 2.081 752 R HA -0.130 4.215 4.340 0.008 0.000 0.235 752 R C 2.463 178.478 176.300 -0.475 0.000 1.131 752 R CA 1.987 57.827 56.100 -0.433 0.000 0.960 752 R CB -0.737 29.454 30.300 -0.182 0.000 0.856 752 R HN 0.043 nan 8.270 nan 0.000 0.436 753 S N 0.839 116.377 115.700 -0.270 0.000 2.370 753 S HA -0.173 4.302 4.470 0.008 0.000 0.226 753 S C 1.508 175.979 174.600 -0.214 0.000 1.033 753 S CA 1.320 59.413 58.200 -0.179 0.000 1.011 753 S CB -0.356 62.788 63.200 -0.093 0.000 0.852 753 S HN 0.289 nan 8.310 nan 0.000 0.457 754 F N 3.109 122.810 119.950 -0.415 0.000 2.075 754 F HA -0.157 4.377 4.527 0.010 0.000 0.297 754 F C 2.712 178.171 175.800 -0.568 0.000 1.113 754 F CA 1.963 59.699 58.000 -0.440 0.000 1.218 754 F CB -1.326 37.374 39.000 -0.501 0.000 0.984 754 F HN 0.302 nan 8.300 nan 0.000 0.472 755 T N -1.557 112.355 114.554 -1.071 0.000 2.915 755 T HA -0.104 4.251 4.350 0.008 0.000 0.269 755 T C 1.636 175.898 174.700 -0.730 0.000 1.071 755 T CA 1.448 62.902 62.100 -1.076 0.000 1.132 755 T CB -0.437 67.797 68.868 -1.056 0.000 0.878 755 T HN 0.271 nan 8.240 nan 0.000 0.479 756 N N 1.328 119.628 118.700 -0.666 0.000 2.428 756 N HA 0.096 4.841 4.740 0.008 0.000 0.181 756 N C 1.401 176.681 175.510 -0.384 0.000 1.028 756 N CA 1.348 54.045 53.050 -0.588 0.000 0.877 756 N CB 0.432 38.322 38.487 -0.994 0.000 1.064 756 N HN 0.553 nan 8.380 nan 0.000 0.434 757 V N -1.777 117.954 119.914 -0.306 0.000 2.909 757 V HA 0.382 4.507 4.120 0.008 0.000 0.362 757 V C 0.242 176.262 176.094 -0.125 0.000 1.356 757 V CA -0.533 61.677 62.300 -0.151 0.000 1.195 757 V CB -0.417 31.388 31.823 -0.030 0.000 1.256 757 V HN 0.110 nan 8.190 nan 0.000 0.567 758 N N 1.736 120.315 118.700 -0.201 0.000 2.710 758 N HA -0.292 4.453 4.740 0.008 0.000 0.249 758 N C 0.642 176.173 175.510 0.035 0.000 1.059 758 N CA 1.148 54.131 53.050 -0.111 0.000 0.720 758 N CB -1.382 37.057 38.487 -0.081 0.000 0.983 758 N HN 1.005 nan 8.380 nan 0.000 0.544 759 S N -3.449 112.268 115.700 0.028 0.000 3.261 759 S HA -0.299 4.176 4.470 0.008 0.000 0.287 759 S C 1.112 175.728 174.600 0.028 0.000 1.281 759 S CA 1.299 59.533 58.200 0.058 0.000 1.053 759 S CB -1.059 62.220 63.200 0.130 0.000 1.251 759 S HN 0.836 nan 8.310 nan 0.000 0.659 760 R N -0.062 120.448 120.500 0.017 0.000 2.240 760 R HA 0.372 4.716 4.340 0.008 0.000 0.203 760 R C 0.774 177.090 176.300 0.026 0.000 1.011 760 R CA 0.659 56.772 56.100 0.023 0.000 1.007 760 R CB -0.020 30.294 30.300 0.023 0.000 0.911 760 R HN 0.426 nan 8.270 nan 0.000 0.468 761 M N 0.657 120.272 119.600 0.026 0.000 2.618 761 M HA 0.343 4.827 4.480 0.008 0.000 0.281 761 M C -1.262 175.036 176.300 -0.004 0.000 1.267 761 M CA -0.914 54.412 55.300 0.043 0.000 0.845 761 M CB 3.018 35.670 32.600 0.088 0.000 1.732 761 M HN -0.101 nan 8.290 nan 0.000 0.461 762 L N 1.937 123.136 121.223 -0.040 0.000 2.295 762 L HA 0.214 4.559 4.340 0.008 0.000 0.288 762 L C -0.960 175.732 176.870 -0.297 0.000 1.079 762 L CA -0.229 54.431 54.840 -0.299 0.000 0.830 762 L CB -0.101 41.644 42.059 -0.523 0.000 1.200 762 L HN 0.571 nan 8.230 nan 0.000 0.438 763 Y N 3.810 123.894 120.300 -0.359 0.000 2.636 763 Y HA 0.132 4.685 4.550 0.005 0.000 0.334 763 Y C 0.788 176.523 175.900 -0.276 0.000 1.286 763 Y CA -0.173 57.791 58.100 -0.225 0.000 1.688 763 Y CB -0.102 38.250 38.460 -0.180 0.000 1.662 763 Y HN 0.468 nan 8.280 nan 0.000 0.465 764 F N 2.087 121.921 119.950 -0.193 0.000 2.146 764 F HA 0.061 4.592 4.527 0.006 0.000 0.298 764 F C 1.446 177.147 175.800 -0.165 0.000 1.096 764 F CA 1.197 59.083 58.000 -0.190 0.000 1.275 764 F CB -0.211 38.622 39.000 -0.279 0.000 1.008 764 F HN 0.394 nan 8.300 nan 0.000 0.480 765 A N -1.998 120.735 122.820 -0.144 0.000 2.601 765 A HA 0.493 4.817 4.320 0.008 0.000 0.291 765 A C -2.140 175.119 177.584 -0.541 0.000 1.075 765 A CA -1.049 50.873 52.037 -0.192 0.000 0.671 765 A CB 0.226 19.198 19.000 -0.047 0.000 1.277 765 A HN -0.156 nan 8.150 nan 0.000 0.417 766 P HA -0.155 nan 4.420 nan 0.000 0.216 766 P C 0.474 177.667 177.300 -0.179 0.000 1.153 766 P CA 2.008 64.981 63.100 -0.210 0.000 0.858 766 P CB 0.097 31.822 31.700 0.042 0.000 0.789 767 D N -1.869 118.476 120.400 -0.091 0.000 2.340 767 D HA 0.063 4.707 4.640 0.008 0.000 0.217 767 D C 0.163 176.475 176.300 0.020 0.000 1.081 767 D CA 0.049 54.045 54.000 -0.007 0.000 0.842 767 D CB -0.288 40.537 40.800 0.041 0.000 0.934 767 D HN 0.113 nan 8.370 nan 0.000 0.511 768 L N 1.141 122.325 121.223 -0.065 0.000 2.470 768 L HA 0.313 4.658 4.340 0.008 0.000 0.256 768 L C -1.588 175.319 176.870 0.063 0.000 1.357 768 L CA -0.735 54.099 54.840 -0.009 0.000 0.902 768 L CB 1.476 43.513 42.059 -0.037 0.000 1.121 768 L HN -0.220 nan 8.230 nan 0.000 0.507 769 V N 3.306 123.266 119.914 0.076 0.000 2.398 769 V HA 0.453 4.578 4.120 0.008 0.000 0.286 769 V C -0.291 176.019 176.094 0.360 0.000 1.026 769 V CA -0.457 61.914 62.300 0.119 0.000 0.868 769 V CB 1.392 33.207 31.823 -0.014 0.000 0.982 769 V HN 0.299 nan 8.190 nan 0.000 0.443 770 F N 5.849 125.863 119.950 0.107 0.000 2.411 770 F HA 0.432 4.963 4.527 0.007 0.000 0.355 770 F C 0.782 176.626 175.800 0.073 0.000 1.117 770 F CA -1.045 57.023 58.000 0.114 0.000 1.139 770 F CB 0.920 40.053 39.000 0.221 0.000 1.120 770 F HN 0.689 nan 8.300 nan 0.000 0.493 771 N N 2.121 120.924 118.700 0.172 0.000 2.566 771 N HA 0.153 4.898 4.740 0.008 0.000 0.299 771 N C 0.836 176.438 175.510 0.152 0.000 1.277 771 N CA -0.454 52.682 53.050 0.142 0.000 0.965 771 N CB 0.387 38.945 38.487 0.119 0.000 1.142 771 N HN 0.368 nan 8.380 nan 0.000 0.596 772 E N -0.348 119.958 120.200 0.177 0.000 2.049 772 E HA -0.232 4.123 4.350 0.008 0.000 0.198 772 E C 1.546 178.330 176.600 0.305 0.000 1.007 772 E CA 1.475 58.022 56.400 0.245 0.000 0.809 772 E CB -0.577 29.286 29.700 0.272 0.000 0.749 772 E HN 0.635 nan 8.360 nan 0.000 0.450 773 Y N 1.584 121.981 120.300 0.161 0.000 2.128 773 Y HA -0.224 4.331 4.550 0.007 0.000 0.284 773 Y C 2.419 178.354 175.900 0.059 0.000 1.154 773 Y CA 1.946 60.135 58.100 0.148 0.000 1.149 773 Y CB -0.191 38.301 38.460 0.054 0.000 0.976 773 Y HN -0.043 nan 8.280 nan 0.000 0.505 774 R N -0.835 119.598 120.500 -0.112 0.000 2.120 774 R HA -0.174 4.171 4.340 0.008 0.000 0.234 774 R C 2.330 178.384 176.300 -0.410 0.000 1.123 774 R CA 1.691 57.504 56.100 -0.478 0.000 0.975 774 R CB -0.346 29.450 30.300 -0.840 0.000 0.866 774 R HN 0.415 nan 8.270 nan 0.000 0.446 775 M N -0.583 118.969 119.600 -0.081 0.000 2.117 775 M HA -0.181 4.304 4.480 0.008 0.000 0.262 775 M C 1.922 178.273 176.300 0.085 0.000 1.065 775 M CA 1.492 56.862 55.300 0.116 0.000 1.114 775 M CB -0.234 32.418 32.600 0.087 0.000 1.361 775 M HN 0.228 nan 8.290 nan 0.000 0.408 776 H N 0.136 119.285 119.070 0.132 0.000 2.363 776 H HA -0.017 4.544 4.556 0.008 0.000 0.301 776 H C 1.966 177.238 175.328 -0.092 0.000 1.074 776 H CA 1.058 57.102 56.048 -0.006 0.000 1.354 776 H CB -0.198 29.462 29.762 -0.171 0.000 1.397 776 H HN 0.201 nan 8.280 nan 0.000 0.516 777 K N 1.128 121.453 120.400 -0.124 0.000 2.283 777 K HA -0.060 4.265 4.320 0.008 0.000 0.202 777 K C 2.154 178.826 176.600 0.119 0.000 1.048 777 K CA 0.906 57.120 56.287 -0.121 0.000 0.948 777 K CB -0.336 31.980 32.500 -0.306 0.000 0.742 777 K HN 0.341 nan 8.250 nan 0.000 0.458 778 S N 0.543 116.322 115.700 0.132 0.000 2.481 778 S HA -0.051 4.424 4.470 0.008 0.000 0.231 778 S C 0.644 175.514 174.600 0.450 0.000 0.996 778 S CA 0.134 58.536 58.200 0.338 0.000 0.942 778 S CB -0.227 63.176 63.200 0.338 0.000 0.768 778 S HN 0.321 nan 8.310 nan 0.000 0.520 779 R N -0.625 120.013 120.500 0.230 0.000 3.776 779 R HA -0.106 4.239 4.340 0.008 0.000 0.312 779 R C -0.331 176.054 176.300 0.142 0.000 1.181 779 R CA 1.333 57.523 56.100 0.150 0.000 0.836 779 R CB -2.379 27.918 30.300 -0.005 0.000 1.324 779 R HN 0.528 nan 8.270 nan 0.000 0.501 780 M N -0.998 118.623 119.600 0.035 0.000 3.181 780 M HA 0.099 4.583 4.480 0.008 0.000 0.422 780 M C 0.588 176.863 176.300 -0.041 0.000 1.481 780 M CA -0.186 55.026 55.300 -0.146 0.000 0.783 780 M CB 0.424 32.743 32.600 -0.468 0.000 1.437 780 M HN 0.174 nan 8.290 nan 0.000 0.505 781 Y N 1.642 121.903 120.300 -0.065 0.000 2.081 781 Y HA -0.336 4.219 4.550 0.008 0.000 0.280 781 Y C 2.538 178.386 175.900 -0.087 0.000 1.163 781 Y CA 2.856 60.890 58.100 -0.111 0.000 1.135 781 Y CB 0.123 38.495 38.460 -0.145 0.000 0.970 781 Y HN 0.478 nan 8.280 nan 0.000 0.498 782 S N -0.386 115.305 115.700 -0.014 0.000 2.383 782 S HA -0.293 4.182 4.470 0.008 0.000 0.229 782 S C 1.728 176.234 174.600 -0.156 0.000 1.030 782 S CA 1.557 59.709 58.200 -0.080 0.000 1.002 782 S CB -0.673 62.555 63.200 0.046 0.000 0.829 782 S HN 0.606 nan 8.310 nan 0.000 0.467 783 Q N 0.504 120.230 119.800 -0.123 0.000 2.119 783 Q HA 0.064 4.409 4.340 0.008 0.000 0.201 783 Q C 2.490 178.390 176.000 -0.167 0.000 0.972 783 Q CA 1.608 57.341 55.803 -0.117 0.000 0.847 783 Q CB -0.907 27.766 28.738 -0.109 0.000 0.903 783 Q HN 0.672 nan 8.270 nan 0.000 0.433 784 C N -0.599 118.569 119.300 -0.219 0.000 2.425 784 C HA -0.089 4.375 4.460 0.008 0.000 0.277 784 C C 2.565 177.364 174.990 -0.318 0.000 1.280 784 C CA 0.503 59.388 59.018 -0.222 0.000 1.744 784 C CB -0.761 26.863 27.740 -0.193 0.000 1.989 784 C HN 0.348 nan 8.230 nan 0.000 0.491 785 V N 1.192 120.829 119.914 -0.461 0.000 2.343 785 V HA -0.198 3.926 4.120 0.008 0.000 0.247 785 V C 2.598 178.368 176.094 -0.540 0.000 1.051 785 V CA 1.754 63.734 62.300 -0.533 0.000 1.036 785 V CB -0.628 30.871 31.823 -0.539 0.000 0.654 785 V HN 0.512 nan 8.190 nan 0.000 0.451 786 R N -0.453 119.866 120.500 -0.301 0.000 2.120 786 R HA -0.074 4.270 4.340 0.008 0.000 0.234 786 R C 2.214 178.466 176.300 -0.080 0.000 1.123 786 R CA 1.413 57.442 56.100 -0.118 0.000 0.975 786 R CB -0.434 29.854 30.300 -0.020 0.000 0.866 786 R HN 0.464 nan 8.270 nan 0.000 0.446 787 M N -0.071 119.454 119.600 -0.124 0.000 2.200 787 M HA -0.083 4.401 4.480 0.008 0.000 0.265 787 M C 2.444 178.690 176.300 -0.091 0.000 1.066 787 M CA 1.323 56.570 55.300 -0.089 0.000 1.127 787 M CB -0.287 32.241 32.600 -0.120 0.000 1.379 787 M HN 0.061 nan 8.290 nan 0.000 0.420 788 R N -0.390 120.017 120.500 -0.156 0.000 2.096 788 R HA -0.162 4.183 4.340 0.008 0.000 0.235 788 R C 2.134 178.425 176.300 -0.015 0.000 1.127 788 R CA 1.415 57.448 56.100 -0.113 0.000 0.968 788 R CB -0.138 30.060 30.300 -0.170 0.000 0.861 788 R HN 0.371 nan 8.270 nan 0.000 0.440 789 H N 0.654 119.692 119.070 -0.053 0.000 2.290 789 H HA -0.178 4.383 4.556 0.008 0.000 0.298 789 H C 1.999 177.298 175.328 -0.048 0.000 1.087 789 H CA 1.687 57.707 56.048 -0.046 0.000 1.291 789 H CB -0.636 29.098 29.762 -0.046 0.000 1.369 789 H HN 0.173 nan 8.280 nan 0.000 0.492 790 L N 0.265 121.542 121.223 0.090 0.000 2.013 790 L HA -0.213 4.132 4.340 0.008 0.000 0.212 790 L C 2.644 179.454 176.870 -0.100 0.000 1.073 790 L CA 2.239 57.068 54.840 -0.018 0.000 0.753 790 L CB -1.058 41.008 42.059 0.011 0.000 0.890 790 L HN 0.185 nan 8.230 nan 0.000 0.432 791 S N -1.200 114.513 115.700 0.023 0.000 2.370 791 S HA -0.278 4.197 4.470 0.008 0.000 0.226 791 S C 1.951 176.606 174.600 0.092 0.000 1.033 791 S CA 1.725 60.017 58.200 0.154 0.000 1.011 791 S CB -0.316 62.946 63.200 0.104 0.000 0.852 791 S HN 0.724 nan 8.310 nan 0.000 0.457 792 Q N 0.029 119.856 119.800 0.045 0.000 2.291 792 Q HA -0.066 4.279 4.340 0.008 0.000 0.206 792 Q C 2.071 178.074 176.000 0.005 0.000 0.976 792 Q CA 1.068 56.895 55.803 0.040 0.000 0.875 792 Q CB -0.088 28.695 28.738 0.075 0.000 0.927 792 Q HN 0.506 nan 8.270 nan 0.000 0.450 793 E N 0.204 120.378 120.200 -0.043 0.000 2.110 793 E HA -0.153 4.202 4.350 0.008 0.000 0.193 793 E C 1.650 178.123 176.600 -0.211 0.000 0.988 793 E CA 0.907 57.298 56.400 -0.014 0.000 0.804 793 E CB -0.154 29.466 29.700 -0.134 0.000 0.745 793 E HN 0.355 nan 8.360 nan 0.000 0.458 794 F N 0.659 120.438 119.950 -0.286 0.000 2.161 794 F HA -0.116 4.417 4.527 0.011 0.000 0.300 794 F C 2.435 177.702 175.800 -0.889 0.000 1.089 794 F CA 1.385 59.062 58.000 -0.538 0.000 1.282 794 F CB -0.874 37.694 39.000 -0.721 0.000 1.010 794 F HN 0.092 nan 8.300 nan 0.000 0.485 795 G N -1.008 107.338 108.800 -0.758 0.000 2.408 795 G HA2 -0.235 3.730 3.960 0.008 0.000 0.213 795 G HA3 -0.235 3.730 3.960 0.008 0.000 0.213 795 G C 1.580 176.479 174.900 -0.002 0.000 1.177 795 G CA 0.352 45.221 45.100 -0.386 0.000 0.802 795 G HN 0.588 nan 8.290 nan 0.000 0.533 796 W N 0.875 122.099 121.300 -0.127 0.000 2.421 796 W HA 0.125 4.790 4.660 0.008 0.000 0.270 796 W C 0.763 177.256 176.519 -0.044 0.000 1.233 796 W CA 0.394 57.701 57.345 -0.063 0.000 1.226 796 W CB -0.057 29.362 29.460 -0.068 0.000 1.121 796 W HN 0.144 nan 8.180 nan 0.000 0.579 797 L N 1.006 121.991 121.223 -0.397 0.000 2.693 797 L HA 0.169 4.514 4.340 0.008 0.000 0.235 797 L C 0.892 177.640 176.870 -0.203 0.000 1.127 797 L CA 0.091 54.618 54.840 -0.522 0.000 0.914 797 L CB -0.531 41.238 42.059 -0.483 0.000 1.193 797 L HN -0.085 nan 8.230 nan 0.000 0.502 798 Q N 1.325 121.075 119.800 -0.084 0.000 2.435 798 Q HA -0.201 4.144 4.340 0.008 0.000 0.312 798 Q C -0.216 175.845 176.000 0.102 0.000 1.333 798 Q CA 0.196 56.022 55.803 0.040 0.000 0.883 798 Q CB -0.924 27.836 28.738 0.036 0.000 1.170 798 Q HN 0.281 nan 8.270 nan 0.000 0.443 799 I N 1.458 122.120 120.570 0.153 0.000 2.668 799 I HA -0.031 4.144 4.170 0.008 0.000 0.285 799 I C 1.636 177.982 176.117 0.383 0.000 1.168 799 I CA 1.044 62.514 61.300 0.284 0.000 1.424 799 I CB -0.046 38.267 38.000 0.522 0.000 1.377 799 I HN 0.279 nan 8.210 nan 0.000 0.560 800 T N 4.588 119.300 114.554 0.265 0.000 2.847 800 T HA 0.326 4.681 4.350 0.008 0.000 0.279 800 T C -1.815 173.013 174.700 0.214 0.000 0.984 800 T CA -1.658 60.602 62.100 0.267 0.000 0.988 800 T CB 1.409 70.377 68.868 0.167 0.000 1.040 800 T HN 0.297 nan 8.240 nan 0.000 0.528 801 P HA -0.061 nan 4.420 nan 0.000 0.218 801 P C 1.683 179.008 177.300 0.042 0.000 1.148 801 P CA 1.122 64.294 63.100 0.119 0.000 0.822 801 P CB 0.070 31.903 31.700 0.221 0.000 0.784 802 Q N -0.560 119.287 119.800 0.077 0.000 2.083 802 Q HA -0.143 4.202 4.340 0.008 0.000 0.198 802 Q C 2.110 178.151 176.000 0.069 0.000 0.969 802 Q CA 1.138 56.982 55.803 0.067 0.000 0.838 802 Q CB -0.374 28.416 28.738 0.086 0.000 0.900 802 Q HN 0.406 nan 8.270 nan 0.000 0.436 803 E N 0.349 120.603 120.200 0.090 0.000 2.051 803 E HA -0.196 4.159 4.350 0.008 0.000 0.192 803 E C 1.721 178.381 176.600 0.100 0.000 0.991 803 E CA 1.003 57.469 56.400 0.111 0.000 0.799 803 E CB -0.176 29.605 29.700 0.136 0.000 0.748 803 E HN 0.227 nan 8.360 nan 0.000 0.449 804 F N 1.594 121.455 119.950 -0.147 0.000 2.095 804 F HA -0.213 4.317 4.527 0.006 0.000 0.298 804 F C 1.873 177.599 175.800 -0.123 0.000 1.104 804 F CA 1.441 59.257 58.000 -0.307 0.000 1.232 804 F CB -0.297 37.910 39.000 -1.323 0.000 0.987 804 F HN -0.084 nan 8.300 nan 0.000 0.475 805 L N -0.865 120.109 121.223 -0.416 0.000 2.093 805 L HA -0.242 4.103 4.340 0.008 0.000 0.208 805 L C 2.828 179.630 176.870 -0.112 0.000 1.085 805 L CA 1.316 55.940 54.840 -0.361 0.000 0.755 805 L CB -0.995 40.987 42.059 -0.129 0.000 0.904 805 L HN 0.412 nan 8.230 nan 0.000 0.435 806 C N -0.075 119.247 119.300 0.036 0.000 2.457 806 C HA -0.102 4.363 4.460 0.008 0.000 0.278 806 C C 2.868 177.960 174.990 0.169 0.000 1.309 806 C CA 0.506 59.660 59.018 0.226 0.000 1.735 806 C CB -0.405 27.510 27.740 0.291 0.000 1.992 806 C HN 0.449 nan 8.230 nan 0.000 0.493 807 M N 0.084 119.719 119.600 0.058 0.000 2.175 807 M HA -0.120 4.364 4.480 0.008 0.000 0.264 807 M C 2.303 178.494 176.300 -0.181 0.000 1.063 807 M CA 1.624 56.910 55.300 -0.024 0.000 1.119 807 M CB -0.460 32.164 32.600 0.040 0.000 1.377 807 M HN 0.373 nan 8.290 nan 0.000 0.415 808 K N 0.475 120.773 120.400 -0.170 0.000 2.057 808 K HA -0.092 4.233 4.320 0.008 0.000 0.206 808 K C 1.908 178.515 176.600 0.012 0.000 1.050 808 K CA 1.343 57.523 56.287 -0.180 0.000 0.935 808 K CB -0.035 32.234 32.500 -0.386 0.000 0.715 808 K HN 0.257 nan 8.250 nan 0.000 0.439 809 A N 1.091 123.995 122.820 0.139 0.000 1.902 809 A HA -0.132 4.193 4.320 0.008 0.000 0.217 809 A C 2.077 179.642 177.584 -0.031 0.000 1.181 809 A CA 1.173 53.298 52.037 0.147 0.000 0.623 809 A CB -0.603 18.579 19.000 0.305 0.000 0.818 809 A HN 0.339 nan 8.150 nan 0.000 0.443 810 L N -0.644 120.654 121.223 0.125 0.000 2.083 810 L HA -0.156 4.188 4.340 0.008 0.000 0.209 810 L C 2.456 179.356 176.870 0.051 0.000 1.083 810 L CA 0.899 55.855 54.840 0.193 0.000 0.752 810 L CB -0.279 41.910 42.059 0.217 0.000 0.899 810 L HN 0.405 nan 8.230 nan 0.000 0.433 811 L N -0.886 120.290 121.223 -0.080 0.000 2.191 811 L HA -0.243 4.102 4.340 0.008 0.000 0.212 811 L C 2.401 179.215 176.870 -0.093 0.000 1.103 811 L CA 0.602 55.375 54.840 -0.111 0.000 0.769 811 L CB -0.303 41.633 42.059 -0.204 0.000 0.908 811 L HN 0.309 nan 8.230 nan 0.000 0.438 812 L N -0.764 120.322 121.223 -0.230 0.000 2.201 812 L HA -0.127 4.218 4.340 0.008 0.000 0.212 812 L C 0.901 177.560 176.870 -0.352 0.000 1.105 812 L CA 1.671 56.293 54.840 -0.364 0.000 0.775 812 L CB -0.239 41.389 42.059 -0.718 0.000 0.913 812 L HN 0.040 nan 8.230 nan 0.000 0.440 813 F N -1.318 118.684 119.950 0.086 0.000 2.963 813 F HA 0.366 4.898 4.527 0.008 0.000 0.321 813 F C 1.470 177.428 175.800 0.264 0.000 1.234 813 F CA -0.217 57.889 58.000 0.177 0.000 1.296 813 F CB -0.354 38.491 39.000 -0.259 0.000 0.981 813 F HN -0.112 nan 8.300 nan 0.000 0.507 814 S N 0.506 116.364 115.700 0.264 0.000 2.666 814 S HA 0.391 4.866 4.470 0.008 0.000 0.239 814 S C 0.008 174.628 174.600 0.033 0.000 1.031 814 S CA -0.114 58.150 58.200 0.106 0.000 1.015 814 S CB 0.325 63.520 63.200 -0.007 0.000 0.981 814 S HN 0.358 nan 8.310 nan 0.000 0.547 815 I N 2.155 122.780 120.570 0.091 0.000 2.627 815 I HA 0.538 4.712 4.170 0.008 0.000 0.288 815 I C -1.682 174.419 176.117 -0.027 0.000 1.202 815 I CA -0.938 60.361 61.300 -0.002 0.000 1.050 815 I CB 1.293 39.308 38.000 0.026 0.000 1.264 815 I HN 0.172 nan 8.210 nan 0.000 0.429 816 I N 4.148 124.619 120.570 -0.164 0.000 3.195 816 I HA 0.724 4.899 4.170 0.008 0.000 0.313 816 I C -2.883 173.064 176.117 -0.283 0.000 1.237 816 I CA -2.756 58.402 61.300 -0.236 0.000 0.963 816 I CB 1.995 39.752 38.000 -0.405 0.000 1.278 816 I HN 0.227 nan 8.210 nan 0.000 0.460 817 P HA 0.043 nan 4.420 nan 0.000 0.267 817 P C 1.173 178.371 177.300 -0.170 0.000 1.205 817 P CA -0.310 62.657 63.100 -0.222 0.000 0.765 817 P CB 0.859 32.479 31.700 -0.132 0.000 0.828 818 V N 0.494 120.320 119.914 -0.146 0.000 2.332 818 V HA -0.191 3.934 4.120 0.008 0.000 0.248 818 V C 0.869 176.908 176.094 -0.092 0.000 1.055 818 V CA 1.854 64.090 62.300 -0.108 0.000 1.038 818 V CB -0.972 30.799 31.823 -0.086 0.000 0.651 818 V HN 0.388 nan 8.190 nan 0.000 0.450 819 D N 1.634 121.980 120.400 -0.088 0.000 2.889 819 D HA 0.439 5.084 4.640 0.008 0.000 0.243 819 D C 0.984 177.235 176.300 -0.081 0.000 1.270 819 D CA 1.080 55.035 54.000 -0.075 0.000 0.838 819 D CB 0.012 40.775 40.800 -0.061 0.000 1.040 819 D HN 0.797 nan 8.370 nan 0.000 0.480 820 G N 0.543 109.283 108.800 -0.101 0.000 2.785 820 G HA2 -0.253 3.712 3.960 0.008 0.000 0.685 820 G HA3 -0.253 3.712 3.960 0.008 0.000 0.685 820 G C -0.224 174.610 174.900 -0.110 0.000 1.480 820 G CA -0.775 44.258 45.100 -0.112 0.000 0.915 820 G HN 0.301 nan 8.290 nan 0.000 0.576 821 L N 0.839 121.985 121.223 -0.128 0.000 2.468 821 L HA 0.369 4.714 4.340 0.008 0.000 0.254 821 L C 2.137 178.943 176.870 -0.106 0.000 1.171 821 L CA -0.001 54.778 54.840 -0.102 0.000 0.809 821 L CB 0.993 42.989 42.059 -0.104 0.000 1.155 821 L HN 0.983 nan 8.230 nan 0.000 0.473 822 K N 1.146 121.467 120.400 -0.131 0.000 2.074 822 K HA -0.193 4.131 4.320 0.008 0.000 0.209 822 K C 0.765 177.247 176.600 -0.196 0.000 1.048 822 K CA 1.718 57.876 56.287 -0.214 0.000 0.926 822 K CB 0.038 32.291 32.500 -0.413 0.000 0.713 822 K HN 0.508 nan 8.250 nan 0.000 0.444 823 N N 0.542 119.156 118.700 -0.144 0.000 2.804 823 N HA 0.046 4.791 4.740 0.008 0.000 0.251 823 N C -0.213 175.240 175.510 -0.095 0.000 1.250 823 N CA -0.192 52.734 53.050 -0.207 0.000 0.820 823 N CB 1.290 39.564 38.487 -0.356 0.000 1.156 823 N HN 0.209 nan 8.380 nan 0.000 0.512 824 Q N 2.067 121.823 119.800 -0.073 0.000 2.135 824 Q HA -0.043 4.302 4.340 0.008 0.000 0.204 824 Q C 1.111 177.168 176.000 0.095 0.000 0.981 824 Q CA 1.788 57.596 55.803 0.009 0.000 0.856 824 Q CB 0.244 28.958 28.738 -0.039 0.000 0.902 824 Q HN 0.455 nan 8.270 nan 0.000 0.425 825 K N -0.870 119.533 120.400 0.005 0.000 2.097 825 K HA -0.118 4.207 4.320 0.008 0.000 0.206 825 K C 1.829 178.570 176.600 0.236 0.000 1.049 825 K CA 1.107 57.436 56.287 0.070 0.000 0.933 825 K CB -0.233 32.264 32.500 -0.005 0.000 0.717 825 K HN 0.223 nan 8.250 nan 0.000 0.442 826 F N 0.409 120.391 119.950 0.053 0.000 2.234 826 F HA -0.126 4.406 4.527 0.008 0.000 0.299 826 F C 2.182 177.988 175.800 0.010 0.000 1.087 826 F CA 0.287 58.299 58.000 0.020 0.000 1.340 826 F CB -1.035 37.977 39.000 0.021 0.000 1.031 826 F HN -0.043 nan 8.300 nan 0.000 0.500 827 F N 1.432 121.463 119.950 0.135 0.000 2.084 827 F HA -0.183 4.349 4.527 0.008 0.000 0.296 827 F C 2.167 177.959 175.800 -0.012 0.000 1.111 827 F CA 1.701 59.725 58.000 0.041 0.000 1.224 827 F CB -0.540 38.497 39.000 0.061 0.000 0.991 827 F HN -0.178 nan 8.300 nan 0.000 0.471 828 D N 0.502 121.066 120.400 0.274 0.000 2.116 828 D HA -0.242 4.403 4.640 0.008 0.000 0.193 828 D C 2.202 178.477 176.300 -0.042 0.000 0.998 828 D CA 1.736 55.816 54.000 0.133 0.000 0.836 828 D CB -0.585 40.301 40.800 0.145 0.000 0.951 828 D HN 0.503 nan 8.370 nan 0.000 0.449 829 E N 0.102 120.291 120.200 -0.019 0.000 2.077 829 E HA -0.133 4.222 4.350 0.008 0.000 0.193 829 E C 2.403 178.903 176.600 -0.167 0.000 0.989 829 E CA 0.354 56.716 56.400 -0.064 0.000 0.800 829 E CB -0.117 29.571 29.700 -0.021 0.000 0.746 829 E HN 0.235 nan 8.360 nan 0.000 0.452 830 L N 0.492 121.555 121.223 -0.266 0.000 2.017 830 L HA -0.219 4.126 4.340 0.008 0.000 0.208 830 L C 2.926 179.504 176.870 -0.486 0.000 1.073 830 L CA 1.352 55.954 54.840 -0.397 0.000 0.745 830 L CB -0.364 41.330 42.059 -0.608 0.000 0.894 830 L HN 0.152 nan 8.230 nan 0.000 0.432 831 R N 0.029 120.117 120.500 -0.686 0.000 2.083 831 R HA -0.256 4.089 4.340 0.008 0.000 0.237 831 R C 2.359 178.573 176.300 -0.144 0.000 1.137 831 R CA 2.026 57.834 56.100 -0.486 0.000 0.951 831 R CB -0.324 29.717 30.300 -0.431 0.000 0.851 831 R HN 0.306 nan 8.270 nan 0.000 0.434 832 M N 0.783 120.308 119.600 -0.125 0.000 2.108 832 M HA -0.196 4.288 4.480 0.008 0.000 0.261 832 M C 1.313 177.568 176.300 -0.076 0.000 1.066 832 M CA 1.801 57.069 55.300 -0.054 0.000 1.107 832 M CB -0.151 32.417 32.600 -0.053 0.000 1.356 832 M HN 0.193 nan 8.290 nan 0.000 0.406 833 N N -0.587 118.032 118.700 -0.135 0.000 2.244 833 N HA -0.142 4.602 4.740 0.008 0.000 0.183 833 N C 1.397 176.716 175.510 -0.318 0.000 1.016 833 N CA 1.375 54.290 53.050 -0.225 0.000 0.866 833 N CB -0.381 37.946 38.487 -0.267 0.000 0.980 833 N HN 0.496 nan 8.380 nan 0.000 0.430 834 Y N 1.152 121.329 120.300 -0.205 0.000 2.395 834 Y HA 0.120 4.674 4.550 0.007 0.000 0.293 834 Y C 2.233 178.120 175.900 -0.021 0.000 1.123 834 Y CA 0.431 58.470 58.100 -0.101 0.000 1.227 834 Y CB -0.102 38.389 38.460 0.050 0.000 1.012 834 Y HN -0.004 nan 8.280 nan 0.000 0.552 835 I N 0.208 120.855 120.570 0.128 0.000 2.286 835 I HA -0.298 3.877 4.170 0.008 0.000 0.245 835 I C 2.184 178.334 176.117 0.055 0.000 1.104 835 I CA 1.437 62.843 61.300 0.177 0.000 1.397 835 I CB -0.238 37.905 38.000 0.238 0.000 1.072 835 I HN 0.172 nan 8.210 nan 0.000 0.417 836 K N 0.580 120.944 120.400 -0.060 0.000 2.147 836 K HA -0.138 4.187 4.320 0.008 0.000 0.205 836 K C 1.737 178.237 176.600 -0.167 0.000 1.049 836 K CA 1.216 57.431 56.287 -0.121 0.000 0.936 836 K CB -0.348 32.060 32.500 -0.153 0.000 0.722 836 K HN 0.114 nan 8.250 nan 0.000 0.446 837 E N 0.633 120.666 120.200 -0.278 0.000 2.152 837 E HA -0.092 4.263 4.350 0.008 0.000 0.192 837 E C 1.866 178.414 176.600 -0.088 0.000 0.983 837 E CA 0.712 56.895 56.400 -0.362 0.000 0.818 837 E CB -0.295 28.835 29.700 -0.949 0.000 0.758 837 E HN 0.305 nan 8.360 nan 0.000 0.467 838 L N 1.660 122.893 121.223 0.017 0.000 2.093 838 L HA -0.125 4.220 4.340 0.008 0.000 0.208 838 L C 1.538 178.471 176.870 0.104 0.000 1.085 838 L CA 1.753 56.665 54.840 0.120 0.000 0.755 838 L CB -0.457 41.717 42.059 0.192 0.000 0.904 838 L HN -0.097 nan 8.230 nan 0.000 0.435 839 D N 0.063 120.492 120.400 0.049 0.000 2.092 839 D HA -0.231 4.413 4.640 0.008 0.000 0.193 839 D C 2.246 178.537 176.300 -0.014 0.000 0.994 839 D CA 1.894 55.884 54.000 -0.016 0.000 0.828 839 D CB -0.101 40.632 40.800 -0.112 0.000 0.963 839 D HN 0.539 nan 8.370 nan 0.000 0.450 840 R N 0.528 121.009 120.500 -0.030 0.000 2.148 840 R HA 0.046 4.390 4.340 0.008 0.000 0.223 840 R C 2.438 178.748 176.300 0.016 0.000 1.088 840 R CA 0.630 56.717 56.100 -0.020 0.000 0.985 840 R CB -0.611 29.662 30.300 -0.044 0.000 0.880 840 R HN 0.177 nan 8.270 nan 0.000 0.451 841 I N 1.396 121.991 120.570 0.042 0.000 2.226 841 I HA -0.255 3.920 4.170 0.008 0.000 0.245 841 I C 2.396 178.551 176.117 0.063 0.000 1.100 841 I CA 1.427 62.770 61.300 0.070 0.000 1.374 841 I CB -0.166 37.896 38.000 0.105 0.000 1.057 841 I HN 0.145 nan 8.210 nan 0.000 0.413 842 I N 0.537 121.147 120.570 0.067 0.000 2.226 842 I HA -0.268 3.907 4.170 0.008 0.000 0.245 842 I C 2.636 178.778 176.117 0.042 0.000 1.100 842 I CA 1.336 62.676 61.300 0.067 0.000 1.374 842 I CB -0.337 37.722 38.000 0.099 0.000 1.057 842 I HN 0.180 nan 8.210 nan 0.000 0.413 843 A N -0.567 122.267 122.820 0.023 0.000 2.066 843 A HA -0.133 4.192 4.320 0.008 0.000 0.218 843 A C 1.467 179.059 177.584 0.013 0.000 1.157 843 A CA 0.169 52.212 52.037 0.009 0.000 0.670 843 A CB -0.681 18.312 19.000 -0.010 0.000 0.804 843 A HN 0.542 nan 8.150 nan 0.000 0.453 844 C N 0.075 119.387 119.300 0.021 0.000 2.653 844 C HA 0.392 4.856 4.460 0.008 0.000 0.421 844 C C 1.563 176.568 174.990 0.026 0.000 1.334 844 C CA 0.630 59.661 59.018 0.023 0.000 1.885 844 C CB -0.306 27.454 27.740 0.032 0.000 2.645 844 C HN 0.745 nan 8.230 nan 0.000 0.601 845 K N 1.446 121.858 120.400 0.022 0.000 3.495 845 K HA -0.207 4.117 4.320 0.008 0.000 0.315 845 K C 0.447 177.059 176.600 0.020 0.000 1.301 845 K CA 1.531 57.831 56.287 0.022 0.000 0.985 845 K CB -1.080 31.436 32.500 0.028 0.000 1.244 845 K HN 0.910 nan 8.250 nan 0.000 0.433 846 R N -0.509 120.002 120.500 0.018 0.000 2.608 846 R HA 0.335 4.680 4.340 0.008 0.000 0.255 846 R C 1.064 177.370 176.300 0.010 0.000 1.086 846 R CA -0.132 55.977 56.100 0.016 0.000 1.125 846 R CB 0.702 31.013 30.300 0.019 0.000 1.193 846 R HN 0.087 nan 8.270 nan 0.000 0.553 847 K N 0.013 120.418 120.400 0.008 0.000 2.537 847 K HA 0.096 4.420 4.320 0.008 0.000 0.216 847 K C 0.210 176.810 176.600 0.001 0.000 1.349 847 K CA -0.079 56.211 56.287 0.004 0.000 0.841 847 K CB -0.125 32.379 32.500 0.005 0.000 1.659 847 K HN 0.614 nan 8.250 nan 0.000 0.435 848 N N 2.419 121.120 118.700 0.001 0.000 2.399 848 N HA 0.197 4.942 4.740 0.008 0.000 0.295 848 N C -2.439 173.070 175.510 -0.002 0.000 1.048 848 N CA -1.501 51.548 53.050 -0.002 0.000 0.886 848 N CB 2.413 40.899 38.487 -0.001 0.000 1.185 848 N HN -0.297 nan 8.380 nan 0.000 0.487 849 P HA -0.201 nan 4.420 nan 0.000 0.221 849 P C 1.079 178.377 177.300 -0.003 0.000 1.151 849 P CA 1.673 64.766 63.100 -0.011 0.000 0.843 849 P CB 0.183 31.873 31.700 -0.017 0.000 0.778 850 T N -2.045 112.509 114.554 0.000 0.000 2.896 850 T HA -0.077 4.278 4.350 0.008 0.000 0.263 850 T C 1.973 176.680 174.700 0.012 0.000 1.050 850 T CA 1.481 63.583 62.100 0.004 0.000 1.140 850 T CB -0.617 68.250 68.868 -0.001 0.000 0.877 850 T HN 0.114 nan 8.240 nan 0.000 0.457 851 S N -0.060 115.647 115.700 0.011 0.000 2.355 851 S HA -0.130 4.345 4.470 0.008 0.000 0.222 851 S C 2.403 177.021 174.600 0.031 0.000 1.031 851 S CA 1.221 59.431 58.200 0.017 0.000 0.993 851 S CB -0.714 62.494 63.200 0.013 0.000 0.859 851 S HN 0.654 nan 8.310 nan 0.000 0.453 852 C N 1.047 120.364 119.300 0.028 0.000 2.413 852 C HA -0.034 4.431 4.460 0.008 0.000 0.276 852 C C 3.062 178.100 174.990 0.081 0.000 1.236 852 C CA 1.173 60.216 59.018 0.041 0.000 1.735 852 C CB -1.618 26.127 27.740 0.009 0.000 2.031 852 C HN 0.576 nan 8.230 nan 0.000 0.474 853 S N -0.427 115.311 115.700 0.063 0.000 2.399 853 S HA -0.170 4.305 4.470 0.008 0.000 0.231 853 S C 2.061 176.766 174.600 0.175 0.000 1.022 853 S CA 1.079 59.347 58.200 0.112 0.000 0.983 853 S CB -0.381 62.856 63.200 0.062 0.000 0.803 853 S HN 0.579 nan 8.310 nan 0.000 0.480 854 R N 0.732 121.296 120.500 0.107 0.000 2.093 854 R HA 0.044 4.389 4.340 0.008 0.000 0.224 854 R C 2.433 178.813 176.300 0.133 0.000 1.101 854 R CA 0.902 57.061 56.100 0.097 0.000 0.979 854 R CB -0.087 30.231 30.300 0.030 0.000 0.877 854 R HN 0.095 nan 8.270 nan 0.000 0.441 855 R N 0.150 120.714 120.500 0.107 0.000 2.092 855 R HA -0.127 4.218 4.340 0.008 0.000 0.231 855 R C 1.875 178.238 176.300 0.105 0.000 1.119 855 R CA 1.453 57.599 56.100 0.077 0.000 0.970 855 R CB -0.989 29.352 30.300 0.067 0.000 0.864 855 R HN 0.207 nan 8.270 nan 0.000 0.440 856 F N -0.165 119.797 119.950 0.020 0.000 2.171 856 F HA -0.183 4.348 4.527 0.008 0.000 0.300 856 F C 1.874 177.677 175.800 0.005 0.000 1.090 856 F CA 1.624 59.617 58.000 -0.012 0.000 1.293 856 F CB -0.631 38.365 39.000 -0.006 0.000 1.013 856 F HN 0.163 nan 8.300 nan 0.000 0.486 857 Y N 1.062 121.373 120.300 0.018 0.000 2.145 857 Y HA -0.255 4.300 4.550 0.008 0.000 0.286 857 Y C 2.489 178.313 175.900 -0.127 0.000 1.145 857 Y CA 2.215 60.298 58.100 -0.028 0.000 1.148 857 Y CB -0.647 37.833 38.460 0.032 0.000 0.981 857 Y HN 0.181 nan 8.280 nan 0.000 0.507 858 Q N -0.122 119.687 119.800 0.016 0.000 2.050 858 Q HA -0.191 4.154 4.340 0.008 0.000 0.202 858 Q C 2.302 178.183 176.000 -0.198 0.000 0.980 858 Q CA 2.040 57.788 55.803 -0.093 0.000 0.840 858 Q CB -0.277 28.418 28.738 -0.073 0.000 0.898 858 Q HN 0.509 nan 8.270 nan 0.000 0.424 859 L N 0.416 121.511 121.223 -0.214 0.000 2.093 859 L HA -0.136 4.209 4.340 0.008 0.000 0.208 859 L C 2.675 179.325 176.870 -0.367 0.000 1.085 859 L CA 1.569 56.269 54.840 -0.234 0.000 0.755 859 L CB -1.027 40.920 42.059 -0.186 0.000 0.904 859 L HN 0.430 nan 8.230 nan 0.000 0.435 860 T N -3.564 110.622 114.554 -0.613 0.000 2.904 860 T HA -0.094 4.261 4.350 0.008 0.000 0.267 860 T C 1.939 176.502 174.700 -0.228 0.000 1.059 860 T CA 0.449 62.112 62.100 -0.729 0.000 1.137 860 T CB -0.069 68.060 68.868 -1.233 0.000 0.879 860 T HN 0.044 nan 8.240 nan 0.000 0.467 861 K N 0.799 121.043 120.400 -0.260 0.000 2.097 861 K HA 0.154 4.479 4.320 0.008 0.000 0.205 861 K C 2.183 178.732 176.600 -0.085 0.000 1.050 861 K CA 0.595 56.759 56.287 -0.205 0.000 0.938 861 K CB -0.833 31.423 32.500 -0.406 0.000 0.718 861 K HN 0.323 nan 8.250 nan 0.000 0.442 862 L N 1.315 122.473 121.223 -0.108 0.000 2.027 862 L HA -0.095 4.250 4.340 0.008 0.000 0.206 862 L C 2.090 178.951 176.870 -0.016 0.000 1.074 862 L CA 1.430 56.240 54.840 -0.050 0.000 0.745 862 L CB -0.686 41.341 42.059 -0.054 0.000 0.898 862 L HN 0.057 nan 8.230 nan 0.000 0.433 863 L N -0.550 120.636 121.223 -0.062 0.000 2.012 863 L HA -0.259 4.086 4.340 0.008 0.000 0.210 863 L C 2.312 179.191 176.870 0.015 0.000 1.073 863 L CA 1.564 56.355 54.840 -0.082 0.000 0.748 863 L CB -0.884 41.151 42.059 -0.040 0.000 0.891 863 L HN 0.284 nan 8.230 nan 0.000 0.431 864 D N -0.345 120.127 120.400 0.120 0.000 2.123 864 D HA -0.179 4.465 4.640 0.008 0.000 0.196 864 D C 2.363 178.777 176.300 0.189 0.000 0.992 864 D CA 1.737 55.866 54.000 0.214 0.000 0.833 864 D CB -0.234 40.789 40.800 0.373 0.000 0.954 864 D HN 0.372 nan 8.370 nan 0.000 0.455 865 S N -0.111 115.662 115.700 0.122 0.000 2.469 865 S HA -0.107 4.368 4.470 0.008 0.000 0.238 865 S C 2.106 176.765 174.600 0.099 0.000 0.998 865 S CA 0.630 58.894 58.200 0.107 0.000 0.957 865 S CB -0.458 62.779 63.200 0.063 0.000 0.764 865 S HN 0.094 nan 8.310 nan 0.000 0.514 866 V N 1.764 121.723 119.914 0.075 0.000 2.358 866 V HA -0.139 3.986 4.120 0.008 0.000 0.246 866 V C 2.980 179.106 176.094 0.054 0.000 1.047 866 V CA 1.706 64.047 62.300 0.068 0.000 1.035 866 V CB -0.764 31.073 31.823 0.022 0.000 0.658 866 V HN 0.466 nan 8.190 nan 0.000 0.452 867 Q N -0.366 119.456 119.800 0.037 0.000 2.061 867 Q HA -0.181 4.164 4.340 0.008 0.000 0.204 867 Q C 0.358 176.434 176.000 0.127 0.000 0.984 867 Q CA 2.116 57.937 55.803 0.030 0.000 0.846 867 Q CB -2.051 26.585 28.738 -0.170 0.000 0.902 867 Q HN 0.514 nan 8.270 nan 0.000 0.421 868 P HA -0.082 nan 4.420 nan 0.000 0.217 868 P C 1.450 178.816 177.300 0.111 0.000 1.150 868 P CA 0.975 64.174 63.100 0.164 0.000 0.832 868 P CB -0.120 31.671 31.700 0.151 0.000 0.787 869 I N -0.528 120.092 120.570 0.085 0.000 2.163 869 I HA -0.244 3.931 4.170 0.008 0.000 0.240 869 I C 2.350 178.482 176.117 0.026 0.000 1.081 869 I CA 1.516 62.847 61.300 0.051 0.000 1.353 869 I CB -0.967 37.058 38.000 0.041 0.000 1.054 869 I HN -0.097 nan 8.210 nan 0.000 0.407 870 A N 1.012 123.835 122.820 0.004 0.000 1.940 870 A HA -0.282 4.042 4.320 0.008 0.000 0.219 870 A C 2.348 179.848 177.584 -0.140 0.000 1.176 870 A CA 2.219 54.188 52.037 -0.113 0.000 0.631 870 A CB -0.663 18.294 19.000 -0.073 0.000 0.814 870 A HN 0.393 nan 8.150 nan 0.000 0.446 871 R N 0.194 120.762 120.500 0.114 0.000 2.096 871 R HA -0.115 4.229 4.340 0.008 0.000 0.235 871 R C 1.872 178.297 176.300 0.208 0.000 1.127 871 R CA 1.982 58.240 56.100 0.262 0.000 0.968 871 R CB -0.418 30.009 30.300 0.212 0.000 0.861 871 R HN 0.656 nan 8.270 nan 0.000 0.440 872 E N 0.080 120.365 120.200 0.142 0.000 2.107 872 E HA -0.137 4.218 4.350 0.008 0.000 0.191 872 E C 1.972 178.693 176.600 0.201 0.000 0.982 872 E CA 1.263 57.757 56.400 0.157 0.000 0.809 872 E CB -0.058 29.706 29.700 0.108 0.000 0.756 872 E HN 0.360 nan 8.360 nan 0.000 0.459 873 L N 0.583 121.881 121.223 0.126 0.000 2.093 873 L HA -0.172 4.173 4.340 0.008 0.000 0.208 873 L C 2.471 179.503 176.870 0.270 0.000 1.085 873 L CA 0.820 55.759 54.840 0.165 0.000 0.755 873 L CB -0.433 41.648 42.059 0.037 0.000 0.904 873 L HN 0.206 nan 8.230 nan 0.000 0.435 874 H N -0.684 118.539 119.070 0.255 0.000 2.293 874 H HA -0.210 4.351 4.556 0.008 0.000 0.300 874 H C 2.225 177.712 175.328 0.265 0.000 1.082 874 H CA 1.778 57.973 56.048 0.245 0.000 1.308 874 H CB -0.148 29.715 29.762 0.169 0.000 1.375 874 H HN 0.260 nan 8.280 nan 0.000 0.495 875 Q N 0.441 120.464 119.800 0.372 0.000 2.061 875 Q HA -0.146 4.199 4.340 0.008 0.000 0.204 875 Q C 2.329 178.550 176.000 0.368 0.000 0.984 875 Q CA 1.603 57.596 55.803 0.316 0.000 0.846 875 Q CB -0.709 28.176 28.738 0.245 0.000 0.902 875 Q HN 0.392 nan 8.270 nan 0.000 0.421 876 F N 0.135 120.225 119.950 0.233 0.000 2.069 876 F HA -0.208 4.323 4.527 0.008 0.000 0.298 876 F C 2.333 178.287 175.800 0.257 0.000 1.113 876 F CA 2.227 60.361 58.000 0.224 0.000 1.214 876 F CB -0.836 38.279 39.000 0.192 0.000 0.978 876 F HN 0.257 nan 8.300 nan 0.000 0.474 877 T N -0.914 113.833 114.554 0.322 0.000 2.995 877 T HA -0.194 4.161 4.350 0.008 0.000 0.269 877 T C 1.876 176.656 174.700 0.134 0.000 1.091 877 T CA 1.170 63.407 62.100 0.228 0.000 1.128 877 T CB -1.000 68.131 68.868 0.439 0.000 0.891 877 T HN 0.394 nan 8.240 nan 0.000 0.492 878 F N 2.422 122.409 119.950 0.062 0.000 2.084 878 F HA 0.027 4.559 4.527 0.008 0.000 0.296 878 F C 1.766 177.528 175.800 -0.064 0.000 1.111 878 F CA 1.747 59.740 58.000 -0.012 0.000 1.224 878 F CB -0.516 38.505 39.000 0.034 0.000 0.991 878 F HN 0.097 nan 8.300 nan 0.000 0.471 879 D N 0.655 121.036 120.400 -0.031 0.000 2.123 879 D HA -0.185 4.460 4.640 0.008 0.000 0.196 879 D C 2.222 178.384 176.300 -0.230 0.000 0.992 879 D CA 1.472 55.381 54.000 -0.153 0.000 0.833 879 D CB -0.690 40.118 40.800 0.013 0.000 0.954 879 D HN 0.343 nan 8.370 nan 0.000 0.455 880 L N 0.493 121.583 121.223 -0.223 0.000 2.083 880 L HA -0.079 4.266 4.340 0.008 0.000 0.209 880 L C 2.048 178.869 176.870 -0.081 0.000 1.083 880 L CA 1.217 55.991 54.840 -0.110 0.000 0.752 880 L CB -0.695 41.306 42.059 -0.097 0.000 0.899 880 L HN 0.023 nan 8.230 nan 0.000 0.433 881 L N -0.639 120.358 121.223 -0.377 0.000 2.017 881 L HA -0.190 4.155 4.340 0.008 0.000 0.208 881 L C 2.338 178.940 176.870 -0.447 0.000 1.073 881 L CA 1.762 56.135 54.840 -0.779 0.000 0.745 881 L CB -0.640 40.828 42.059 -0.985 0.000 0.894 881 L HN 0.228 nan 8.230 nan 0.000 0.432 882 I N -0.233 120.059 120.570 -0.463 0.000 2.226 882 I HA -0.274 3.901 4.170 0.008 0.000 0.245 882 I C 2.490 178.557 176.117 -0.084 0.000 1.100 882 I CA 1.406 62.506 61.300 -0.334 0.000 1.374 882 I CB -1.286 36.453 38.000 -0.434 0.000 1.057 882 I HN 0.395 nan 8.210 nan 0.000 0.413 883 K N 0.753 121.120 120.400 -0.055 0.000 2.228 883 K HA -0.084 4.240 4.320 0.008 0.000 0.202 883 K C 2.238 178.938 176.600 0.167 0.000 1.051 883 K CA 1.102 57.419 56.287 0.051 0.000 0.960 883 K CB 0.130 32.635 32.500 0.008 0.000 0.743 883 K HN 0.393 nan 8.250 nan 0.000 0.458 884 S N 1.369 117.178 115.700 0.183 0.000 2.406 884 S HA -0.336 4.139 4.470 0.008 0.000 0.242 884 S C 1.911 176.669 174.600 0.262 0.000 1.079 884 S CA 2.232 60.580 58.200 0.247 0.000 1.133 884 S CB -1.378 61.989 63.200 0.277 0.000 1.005 884 S HN 0.657 nan 8.310 nan 0.000 0.443 885 H N 0.137 119.226 119.070 0.032 0.000 2.265 885 H HA -0.040 4.521 4.556 0.008 0.000 0.295 885 H C 2.094 177.441 175.328 0.032 0.000 1.084 885 H CA 1.334 57.398 56.048 0.027 0.000 1.261 885 H CB -0.505 29.262 29.762 0.008 0.000 1.360 885 H HN 0.339 nan 8.280 nan 0.000 0.487 886 M N 0.831 120.250 119.600 -0.301 0.000 2.549 886 M HA -0.009 4.475 4.480 0.008 0.000 0.260 886 M C 1.421 177.691 176.300 -0.051 0.000 1.076 886 M CA 0.509 55.673 55.300 -0.227 0.000 1.090 886 M CB 0.441 32.835 32.600 -0.344 0.000 1.418 886 M HN 0.263 nan 8.290 nan 0.000 0.486 887 V N -1.472 118.461 119.914 0.031 0.000 3.528 887 V HA 0.128 4.252 4.120 0.008 0.000 0.294 887 V C 0.627 176.797 176.094 0.127 0.000 1.404 887 V CA 0.213 62.584 62.300 0.119 0.000 1.065 887 V CB -0.210 31.742 31.823 0.215 0.000 0.904 887 V HN 0.541 nan 8.190 nan 0.000 0.435 888 S N -0.064 115.688 115.700 0.086 0.000 3.641 888 S HA -0.138 4.337 4.470 0.008 0.000 0.346 888 S C 0.022 174.639 174.600 0.028 0.000 1.074 888 S CA 0.576 58.813 58.200 0.062 0.000 1.026 888 S CB -1.139 62.092 63.200 0.051 0.000 0.908 888 S HN 0.298 nan 8.310 nan 0.000 0.479 889 V N 2.862 122.796 119.914 0.033 0.000 2.409 889 V HA 0.459 4.584 4.120 0.008 0.000 0.291 889 V C 0.141 176.230 176.094 -0.007 0.000 1.020 889 V CA -0.773 61.488 62.300 -0.066 0.000 0.848 889 V CB 1.823 33.564 31.823 -0.137 0.000 0.990 889 V HN 0.559 nan 8.190 nan 0.000 0.430 890 D N 4.028 124.377 120.400 -0.085 0.000 2.198 890 D HA 0.425 5.069 4.640 0.008 0.000 0.247 890 D C -1.234 174.982 176.300 -0.140 0.000 1.010 890 D CA -0.412 53.588 54.000 0.000 0.000 0.880 890 D CB 2.165 42.971 40.800 0.011 0.000 1.209 890 D HN 0.201 nan 8.370 nan 0.000 0.451 891 F N 0.710 120.639 119.950 -0.034 0.000 2.458 891 F HA 0.380 4.912 4.527 0.009 0.000 0.336 891 F C -1.894 173.885 175.800 -0.034 0.000 1.114 891 F CA -1.829 56.149 58.000 -0.037 0.000 0.987 891 F CB 1.663 40.637 39.000 -0.043 0.000 1.130 891 F HN 0.105 nan 8.300 nan 0.000 0.458 892 P HA 0.113 nan 4.420 nan 0.000 0.272 892 P C 0.559 177.895 177.300 0.060 0.000 1.240 892 P CA -0.316 62.815 63.100 0.052 0.000 0.791 892 P CB 0.668 32.378 31.700 0.016 0.000 0.978 893 E N 0.711 120.927 120.200 0.027 0.000 2.038 893 E HA -0.232 4.123 4.350 0.008 0.000 0.195 893 E C 1.556 178.154 176.600 -0.003 0.000 1.000 893 E CA 1.400 57.807 56.400 0.012 0.000 0.803 893 E CB -0.723 28.979 29.700 0.002 0.000 0.750 893 E HN 0.306 nan 8.360 nan 0.000 0.448 894 M N -0.445 119.143 119.600 -0.019 0.000 2.149 894 M HA -0.165 4.319 4.480 0.008 0.000 0.261 894 M C 2.183 178.439 176.300 -0.073 0.000 1.064 894 M CA 1.399 56.669 55.300 -0.050 0.000 1.102 894 M CB -0.169 32.391 32.600 -0.067 0.000 1.369 894 M HN 0.190 nan 8.290 nan 0.000 0.408 895 M N 0.018 119.590 119.600 -0.045 0.000 2.099 895 M HA -0.042 4.443 4.480 0.008 0.000 0.262 895 M C 2.451 178.766 176.300 0.024 0.000 1.067 895 M CA 1.885 57.173 55.300 -0.021 0.000 1.124 895 M CB -1.364 31.294 32.600 0.098 0.000 1.353 895 M HN 0.295 nan 8.290 nan 0.000 0.410 896 A N -0.857 121.988 122.820 0.041 0.000 1.978 896 A HA -0.221 4.104 4.320 0.008 0.000 0.220 896 A C 2.193 179.743 177.584 -0.056 0.000 1.170 896 A CA 2.045 54.053 52.037 -0.048 0.000 0.636 896 A CB -0.773 18.208 19.000 -0.032 0.000 0.810 896 A HN 0.607 nan 8.150 nan 0.000 0.448 897 E N -0.305 119.874 120.200 -0.036 0.000 2.028 897 E HA -0.121 4.234 4.350 0.008 0.000 0.190 897 E C 1.858 178.442 176.600 -0.026 0.000 0.984 897 E CA 1.107 57.488 56.400 -0.032 0.000 0.800 897 E CB -0.193 29.488 29.700 -0.032 0.000 0.758 897 E HN 0.632 nan 8.360 nan 0.000 0.448 898 I N 1.326 121.871 120.570 -0.041 0.000 2.286 898 I HA -0.253 3.921 4.170 0.008 0.000 0.248 898 I C 2.142 178.276 176.117 0.028 0.000 1.115 898 I CA 0.486 61.770 61.300 -0.026 0.000 1.392 898 I CB -0.108 37.841 38.000 -0.086 0.000 1.065 898 I HN 0.269 nan 8.210 nan 0.000 0.418 899 I N 0.452 121.038 120.570 0.027 0.000 2.315 899 I HA -0.200 3.974 4.170 0.008 0.000 0.248 899 I C 2.612 178.798 176.117 0.116 0.000 1.117 899 I CA 1.755 63.104 61.300 0.080 0.000 1.404 899 I CB -1.178 36.821 38.000 -0.001 0.000 1.071 899 I HN 0.332 nan 8.210 nan 0.000 0.419 900 S N -0.552 115.177 115.700 0.048 0.000 2.486 900 S HA 0.089 4.564 4.470 0.008 0.000 0.220 900 S C 1.741 176.380 174.600 0.066 0.000 1.011 900 S CA 0.116 58.361 58.200 0.075 0.000 0.921 900 S CB -0.018 63.181 63.200 -0.002 0.000 0.785 900 S HN 0.182 nan 8.310 nan 0.000 0.517 901 V N 1.137 121.077 119.914 0.042 0.000 2.690 901 V HA 0.090 4.214 4.120 0.008 0.000 0.240 901 V C 2.557 178.685 176.094 0.058 0.000 1.078 901 V CA 0.728 63.049 62.300 0.036 0.000 1.102 901 V CB -0.224 31.609 31.823 0.016 0.000 0.800 901 V HN 0.342 nan 8.190 nan 0.000 0.479 902 Q N -0.123 119.720 119.800 0.072 0.000 2.134 902 Q HA 0.064 4.409 4.340 0.008 0.000 0.195 902 Q C 2.353 178.428 176.000 0.125 0.000 0.958 902 Q CA 1.063 56.959 55.803 0.155 0.000 0.840 902 Q CB -0.624 28.187 28.738 0.121 0.000 0.918 902 Q HN 0.464 nan 8.270 nan 0.000 0.467 903 V N 2.365 122.317 119.914 0.064 0.000 2.332 903 V HA -0.193 3.931 4.120 0.008 0.000 0.248 903 V C -0.715 175.301 176.094 -0.130 0.000 1.055 903 V CA 2.032 64.310 62.300 -0.037 0.000 1.038 903 V CB -1.687 30.186 31.823 0.083 0.000 0.651 903 V HN 0.209 nan 8.190 nan 0.000 0.450 904 P HA -0.122 nan 4.420 nan 0.000 0.222 904 P C 1.508 178.701 177.300 -0.178 0.000 1.147 904 P CA 1.218 64.177 63.100 -0.235 0.000 0.790 904 P CB -0.040 31.569 31.700 -0.153 0.000 0.780 905 K N -0.761 119.569 120.400 -0.116 0.000 2.097 905 K HA -0.048 4.277 4.320 0.008 0.000 0.205 905 K C 1.948 178.430 176.600 -0.196 0.000 1.050 905 K CA 1.079 57.286 56.287 -0.132 0.000 0.938 905 K CB -0.417 32.024 32.500 -0.098 0.000 0.718 905 K HN 0.181 nan 8.250 nan 0.000 0.442 906 I N 0.880 121.312 120.570 -0.229 0.000 2.233 906 I HA -0.245 3.930 4.170 0.008 0.000 0.243 906 I C 2.034 178.047 176.117 -0.173 0.000 1.093 906 I CA 1.105 62.260 61.300 -0.240 0.000 1.380 906 I CB -0.224 37.581 38.000 -0.325 0.000 1.067 906 I HN 0.082 nan 8.210 nan 0.000 0.413 907 L N 0.524 121.632 121.223 -0.191 0.000 2.191 907 L HA -0.148 4.196 4.340 0.008 0.000 0.212 907 L C 2.459 179.240 176.870 -0.148 0.000 1.103 907 L CA 1.411 56.151 54.840 -0.166 0.000 0.769 907 L CB -0.570 41.327 42.059 -0.270 0.000 0.908 907 L HN 0.363 nan 8.230 nan 0.000 0.438 908 S N -0.997 114.609 115.700 -0.157 0.000 2.575 908 S HA 0.187 4.662 4.470 0.008 0.000 0.215 908 S C 1.507 176.051 174.600 -0.093 0.000 0.966 908 S CA 0.312 58.441 58.200 -0.118 0.000 0.911 908 S CB 0.469 63.600 63.200 -0.115 0.000 0.780 908 S HN 0.524 nan 8.310 nan 0.000 0.514 909 G N 1.548 110.288 108.800 -0.100 0.000 2.159 909 G HA2 -0.296 3.668 3.960 0.008 0.000 0.256 909 G HA3 -0.296 3.668 3.960 0.008 0.000 0.256 909 G C 0.723 175.563 174.900 -0.101 0.000 0.977 909 G CA 0.512 45.561 45.100 -0.085 0.000 0.652 909 G HN 0.566 nan 8.290 nan 0.000 0.531 910 K N -0.812 119.513 120.400 -0.125 0.000 2.305 910 K HA 0.348 4.672 4.320 0.008 0.000 0.199 910 K C 0.672 177.155 176.600 -0.194 0.000 1.047 910 K CA 0.919 57.126 56.287 -0.133 0.000 0.976 910 K CB 0.647 33.077 32.500 -0.117 0.000 0.765 910 K HN 0.299 nan 8.250 nan 0.000 0.474 911 V N 2.106 121.865 119.914 -0.258 0.000 2.487 911 V HA 0.261 4.386 4.120 0.008 0.000 0.298 911 V C -0.632 175.305 176.094 -0.261 0.000 1.028 911 V CA -0.857 61.215 62.300 -0.380 0.000 0.860 911 V CB 1.666 33.051 31.823 -0.730 0.000 0.991 911 V HN 0.065 nan 8.190 nan 0.000 0.427 912 K N 4.912 125.189 120.400 -0.205 0.000 2.435 912 K HA 0.616 4.940 4.320 0.008 0.000 0.251 912 K C -2.904 173.623 176.600 -0.123 0.000 0.954 912 K CA -1.982 54.233 56.287 -0.119 0.000 0.820 912 K CB 2.683 35.148 32.500 -0.059 0.000 1.292 912 K HN 0.311 nan 8.250 nan 0.000 0.436 913 P HA 0.176 nan 4.420 nan 0.000 0.272 913 P C -0.613 176.543 177.300 -0.241 0.000 1.230 913 P CA -0.202 62.748 63.100 -0.250 0.000 0.788 913 P CB 0.480 31.875 31.700 -0.507 0.000 0.949 914 I N 2.303 122.720 120.570 -0.253 0.000 2.361 914 I HA 0.216 4.391 4.170 0.008 0.000 0.282 914 I C -0.157 175.783 176.117 -0.295 0.000 1.075 914 I CA -0.591 60.591 61.300 -0.197 0.000 1.205 914 I CB -0.242 37.670 38.000 -0.146 0.000 1.406 914 I HN 0.296 nan 8.210 nan 0.000 0.481 915 Y N 4.006 124.232 120.300 -0.122 0.000 2.411 915 Y HA 0.088 4.643 4.550 0.008 0.000 0.333 915 Y C 0.961 176.754 175.900 -0.179 0.000 1.186 915 Y CA 0.177 58.225 58.100 -0.088 0.000 1.381 915 Y CB 0.684 39.144 38.460 -0.001 0.000 1.273 915 Y HN 0.401 nan 8.280 nan 0.000 0.546 916 F N -0.056 119.918 119.950 0.040 0.000 2.149 916 F HA -0.086 4.445 4.527 0.008 0.000 0.294 916 F C 1.220 176.842 175.800 -0.296 0.000 1.095 916 F CA 1.028 58.911 58.000 -0.196 0.000 1.276 916 F CB 0.033 38.778 39.000 -0.426 0.000 1.023 916 F HN 0.484 nan 8.300 nan 0.000 0.480 917 H N -0.874 118.359 119.070 0.270 0.000 2.525 917 H HA 0.295 4.856 4.556 0.008 0.000 0.340 917 H C 0.264 175.631 175.328 0.065 0.000 1.168 917 H CA -0.512 55.619 56.048 0.138 0.000 1.247 917 H CB 0.855 30.652 29.762 0.060 0.000 1.568 917 H HN -0.085 nan 8.280 nan 0.000 0.536 918 T N 0.000 114.647 114.554 0.154 0.000 3.816 918 T HA 0.000 4.355 4.350 0.008 0.000 0.228 918 T CA 0.000 62.121 62.100 0.035 0.000 1.349 918 T CB 0.000 68.899 68.868 0.051 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658