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 1i37_1_A DATA FIRST_RESID 672 DATA SEQUENCE IFLNVLEAIE PGVVCAGHDN NQPDSFAALL SSLNELGERQ LVHVVKWAKA DATA SEQUENCE LPGFRNLHVD DQMAVIQYSW MGLMVFAMGW RSFTNVNSRM LYFAPDLVFN DATA SEQUENCE EYRMHKSRMY SQCVRMRHLS QEFGWLQITP QEFLCMKALL LFSIIPVDGL DATA SEQUENCE KNQKFFDELR MNYIKELDRI IACKRKNPTS CSRRFYQLTK LLDSVQPIAR DATA SEQUENCE ELHQFTFDLL IKSHMVSVDF PEMMAEIISV QVPKILSGKV KPIYFH 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 672 I HA 0.000 nan 4.170 nan 0.000 0.288 672 I C 0.000 176.164 176.117 0.079 0.000 1.063 672 I CA 0.000 61.333 61.300 0.055 0.000 1.566 672 I CB 0.000 38.029 38.000 0.048 0.000 1.214 673 F N 2.869 122.794 119.950 -0.042 0.000 2.095 673 F HA -0.109 4.202 4.527 -0.359 0.000 0.298 673 F C 2.050 177.831 175.800 -0.032 0.000 1.104 673 F CA 2.066 60.027 58.000 -0.065 0.000 1.232 673 F CB -0.193 38.741 39.000 -0.109 0.000 0.987 673 F HN -0.073 nan 8.300 nan 0.000 0.475 674 L N 0.003 121.179 121.223 -0.078 0.000 2.141 674 L HA -0.223 3.902 4.340 -0.358 0.000 0.209 674 L C 2.173 178.978 176.870 -0.109 0.000 1.094 674 L CA 0.857 55.612 54.840 -0.141 0.000 0.763 674 L CB -0.727 41.330 42.059 -0.002 0.000 0.908 674 L HN 0.160 nan 8.230 nan 0.000 0.437 675 N N -0.413 118.253 118.700 -0.056 0.000 2.120 675 N HA -0.179 4.346 4.740 -0.358 0.000 0.188 675 N C 1.804 177.283 175.510 -0.052 0.000 1.024 675 N CA 1.238 54.269 53.050 -0.032 0.000 0.852 675 N CB -0.512 37.971 38.487 -0.008 0.000 1.003 675 N HN 0.150 nan 8.380 nan 0.000 0.424 676 V N 1.742 121.603 119.914 -0.089 0.000 2.270 676 V HA -0.119 3.787 4.120 -0.358 0.000 0.245 676 V C 2.223 178.248 176.094 -0.114 0.000 1.043 676 V CA 1.153 63.398 62.300 -0.093 0.000 1.014 676 V CB -0.401 31.365 31.823 -0.096 0.000 0.645 676 V HN 0.200 nan 8.190 nan 0.000 0.447 677 L N -0.208 120.878 121.223 -0.228 0.000 2.013 677 L HA -0.251 3.874 4.340 -0.358 0.000 0.212 677 L C 2.617 179.480 176.870 -0.011 0.000 1.073 677 L CA 2.439 57.191 54.840 -0.147 0.000 0.753 677 L CB -0.860 41.031 42.059 -0.281 0.000 0.890 677 L HN 0.454 nan 8.230 nan 0.000 0.432 678 E N 0.022 120.203 120.200 -0.030 0.000 2.110 678 E HA -0.195 3.940 4.350 -0.358 0.000 0.193 678 E C 2.241 178.865 176.600 0.041 0.000 0.988 678 E CA 1.146 57.559 56.400 0.021 0.000 0.804 678 E CB -0.135 29.573 29.700 0.014 0.000 0.745 678 E HN 0.514 nan 8.360 nan 0.000 0.458 679 A N 1.504 124.338 122.820 0.023 0.000 1.970 679 A HA -0.079 4.026 4.320 -0.358 0.000 0.216 679 A C 2.208 179.829 177.584 0.062 0.000 1.170 679 A CA 0.866 52.923 52.037 0.034 0.000 0.645 679 A CB -0.559 18.450 19.000 0.014 0.000 0.816 679 A HN 0.371 nan 8.150 nan 0.000 0.447 680 I N -2.823 117.795 120.570 0.081 0.000 3.728 680 I HA 0.186 4.141 4.170 -0.358 0.000 0.307 680 I C 0.595 176.888 176.117 0.293 0.000 1.276 680 I CA -0.017 61.371 61.300 0.146 0.000 1.285 680 I CB -0.259 37.787 38.000 0.076 0.000 1.038 680 I HN 0.073 nan 8.210 nan 0.000 0.445 681 E N 4.107 124.451 120.200 0.239 0.000 2.498 681 E HA 0.138 4.273 4.350 -0.358 0.000 0.252 681 E C -2.030 174.641 176.600 0.119 0.000 1.025 681 E CA -1.432 55.074 56.400 0.177 0.000 0.938 681 E CB 0.054 29.824 29.700 0.117 0.000 0.947 681 E HN 0.270 nan 8.360 nan 0.000 0.478 682 P HA 0.089 nan 4.420 nan 0.000 0.267 682 P C 0.105 177.430 177.300 0.041 0.000 1.201 682 P CA 0.108 63.256 63.100 0.080 0.000 0.775 682 P CB 0.827 32.535 31.700 0.012 0.000 0.854 683 G N 0.466 109.292 108.800 0.045 0.000 2.582 683 G HA2 0.358 4.104 3.960 -0.358 0.000 0.232 683 G HA3 0.358 4.104 3.960 -0.358 0.000 0.232 683 G C -0.590 174.287 174.900 -0.037 0.000 1.458 683 G CA -0.563 44.548 45.100 0.018 0.000 1.062 683 G HN 0.411 nan 8.290 nan 0.000 0.566 684 V N -0.277 119.623 119.914 -0.023 0.000 2.649 684 V HA 0.410 4.315 4.120 -0.358 0.000 0.292 684 V C -0.074 175.970 176.094 -0.083 0.000 1.055 684 V CA -0.383 61.903 62.300 -0.024 0.000 1.023 684 V CB 1.212 33.045 31.823 0.018 0.000 0.992 684 V HN 0.349 nan 8.190 nan 0.000 0.480 685 V N 3.430 123.287 119.914 -0.094 0.000 2.483 685 V HA 0.351 4.257 4.120 -0.358 0.000 0.297 685 V C -0.148 175.912 176.094 -0.056 0.000 1.027 685 V CA -0.504 61.719 62.300 -0.128 0.000 0.855 685 V CB 1.559 33.252 31.823 -0.217 0.000 0.995 685 V HN 1.013 nan 8.190 nan 0.000 0.424 686 C N 3.044 122.324 119.300 -0.034 0.000 2.370 686 C HA 0.648 4.893 4.460 -0.358 0.000 0.354 686 C C 1.732 176.711 174.990 -0.019 0.000 1.218 686 C CA 0.112 59.116 59.018 -0.023 0.000 2.154 686 C CB 1.190 28.925 27.740 -0.009 0.000 2.391 686 C HN 1.024 nan 8.230 nan 0.000 0.540 687 A N 1.268 124.079 122.820 -0.016 0.000 2.072 687 A HA 0.433 4.538 4.320 -0.358 0.000 0.216 687 A C 1.681 179.269 177.584 0.007 0.000 1.156 687 A CA 1.050 53.077 52.037 -0.018 0.000 0.701 687 A CB -0.776 18.200 19.000 -0.039 0.000 0.816 687 A HN 2.149 nan 8.150 nan 0.000 0.458 688 G N -0.824 107.991 108.800 0.025 0.000 2.171 688 G HA2 -0.266 3.480 3.960 -0.358 0.000 0.238 688 G HA3 -0.266 3.480 3.960 -0.358 0.000 0.238 688 G C 0.010 174.945 174.900 0.058 0.000 1.039 688 G CA 0.329 45.445 45.100 0.027 0.000 0.759 688 G HN 0.955 nan 8.290 nan 0.000 0.501 689 H N 0.527 119.579 119.070 -0.030 0.000 2.683 689 H HA 0.365 4.707 4.556 -0.357 0.000 0.339 689 H C -0.670 174.647 175.328 -0.017 0.000 1.081 689 H CA -0.116 55.917 56.048 -0.025 0.000 1.432 689 H CB 1.051 30.804 29.762 -0.016 0.000 1.462 689 H HN 0.162 nan 8.280 nan 0.000 0.557 690 D N 3.708 123.804 120.400 -0.507 0.000 2.336 690 D HA -0.016 4.409 4.640 -0.358 0.000 0.249 690 D C 0.079 175.993 176.300 -0.644 0.000 1.213 690 D CA -0.115 53.639 54.000 -0.409 0.000 0.870 690 D CB 0.262 40.921 40.800 -0.236 0.000 1.076 690 D HN 0.579 nan 8.370 nan 0.000 0.483 691 N N 2.681 121.164 118.700 -0.361 0.000 2.322 691 N HA -0.026 4.499 4.740 -0.358 0.000 0.216 691 N C 0.802 176.244 175.510 -0.114 0.000 1.144 691 N CA 0.086 53.007 53.050 -0.214 0.000 0.830 691 N CB 0.283 38.735 38.487 -0.059 0.000 1.034 691 N HN 0.590 nan 8.380 nan 0.000 0.484 692 N N 0.134 118.758 118.700 -0.125 0.000 2.348 692 N HA 0.007 4.533 4.740 -0.358 0.000 0.183 692 N C 0.866 176.341 175.510 -0.058 0.000 1.094 692 N CA 0.065 53.072 53.050 -0.070 0.000 0.885 692 N CB 0.298 38.749 38.487 -0.061 0.000 1.065 692 N HN 0.060 nan 8.380 nan 0.000 0.472 693 Q N 0.794 120.544 119.800 -0.082 0.000 2.259 693 Q HA 0.435 4.561 4.340 -0.358 0.000 0.246 693 Q C -2.403 173.594 176.000 -0.004 0.000 0.920 693 Q CA -1.837 53.940 55.803 -0.043 0.000 0.895 693 Q CB 1.350 30.056 28.738 -0.053 0.000 1.220 693 Q HN 0.305 nan 8.270 nan 0.000 0.439 694 P HA -0.004 nan 4.420 nan 0.000 0.267 694 P C -1.142 176.216 177.300 0.097 0.000 1.200 694 P CA -0.040 63.096 63.100 0.061 0.000 0.772 694 P CB 0.503 32.238 31.700 0.057 0.000 0.855 695 D N 1.016 121.498 120.400 0.137 0.000 2.401 695 D HA 0.196 4.621 4.640 -0.358 0.000 0.254 695 D C 0.155 176.520 176.300 0.108 0.000 1.192 695 D CA 0.617 54.697 54.000 0.134 0.000 0.885 695 D CB 0.121 41.023 40.800 0.170 0.000 1.147 695 D HN 0.293 nan 8.370 nan 0.000 0.478 696 S N 1.448 117.196 115.700 0.080 0.000 2.549 696 S HA 0.291 4.546 4.470 -0.358 0.000 0.280 696 S C 0.663 175.318 174.600 0.091 0.000 1.109 696 S CA -0.896 57.360 58.200 0.093 0.000 0.905 696 S CB 1.244 64.498 63.200 0.089 0.000 1.081 696 S HN 0.263 nan 8.310 nan 0.000 0.477 697 F N 2.883 122.826 119.950 -0.011 0.000 2.043 697 F HA -0.141 4.170 4.527 -0.359 0.000 0.297 697 F C 2.511 178.315 175.800 0.008 0.000 1.118 697 F CA 2.667 60.665 58.000 -0.003 0.000 1.202 697 F CB -1.016 37.991 39.000 0.012 0.000 0.965 697 F HN 0.861 nan 8.300 nan 0.000 0.482 698 A N 0.292 123.128 122.820 0.027 0.000 1.903 698 A HA -0.183 3.922 4.320 -0.358 0.000 0.219 698 A C 2.437 179.946 177.584 -0.125 0.000 1.191 698 A CA 2.633 54.626 52.037 -0.074 0.000 0.638 698 A CB -1.713 17.316 19.000 0.047 0.000 0.823 698 A HN 0.629 nan 8.150 nan 0.000 0.451 699 A N -1.008 121.783 122.820 -0.048 0.000 1.855 699 A HA 0.040 4.145 4.320 -0.358 0.000 0.215 699 A C 2.015 179.561 177.584 -0.062 0.000 1.191 699 A CA 1.672 53.707 52.037 -0.003 0.000 0.613 699 A CB -0.626 18.427 19.000 0.089 0.000 0.829 699 A HN 0.404 nan 8.150 nan 0.000 0.442 700 L N -0.867 120.279 121.223 -0.127 0.000 2.079 700 L HA -0.096 4.029 4.340 -0.358 0.000 0.210 700 L C 2.343 179.066 176.870 -0.245 0.000 1.081 700 L CA 1.470 56.174 54.840 -0.227 0.000 0.752 700 L CB -0.961 40.968 42.059 -0.216 0.000 0.896 700 L HN 0.346 nan 8.230 nan 0.000 0.433 701 L N -2.150 118.865 121.223 -0.347 0.000 2.249 701 L HA -0.027 4.098 4.340 -0.358 0.000 0.207 701 L C 2.361 179.012 176.870 -0.364 0.000 1.090 701 L CA 0.537 55.136 54.840 -0.401 0.000 0.802 701 L CB -0.263 41.418 42.059 -0.630 0.000 0.947 701 L HN 0.075 nan 8.230 nan 0.000 0.453 702 S N -1.093 114.431 115.700 -0.293 0.000 2.402 702 S HA -0.139 4.116 4.470 -0.358 0.000 0.229 702 S C 2.181 176.662 174.600 -0.197 0.000 1.021 702 S CA 1.355 59.409 58.200 -0.244 0.000 0.974 702 S CB -0.078 63.035 63.200 -0.144 0.000 0.800 702 S HN 0.355 nan 8.310 nan 0.000 0.484 703 S N 1.673 117.273 115.700 -0.167 0.000 2.355 703 S HA 0.096 4.351 4.470 -0.358 0.000 0.222 703 S C 1.794 176.274 174.600 -0.199 0.000 1.031 703 S CA 0.765 58.883 58.200 -0.136 0.000 0.993 703 S CB -0.363 62.753 63.200 -0.140 0.000 0.859 703 S HN 0.361 nan 8.310 nan 0.000 0.453 704 L N 1.581 122.635 121.223 -0.281 0.000 2.083 704 L HA -0.169 3.956 4.340 -0.358 0.000 0.209 704 L C 2.031 178.756 176.870 -0.243 0.000 1.083 704 L CA 1.203 55.838 54.840 -0.342 0.000 0.752 704 L CB -0.695 41.092 42.059 -0.453 0.000 0.899 704 L HN 0.389 nan 8.230 nan 0.000 0.433 705 N N -0.609 117.933 118.700 -0.263 0.000 2.142 705 N HA -0.228 4.298 4.740 -0.358 0.000 0.186 705 N C 1.782 177.197 175.510 -0.158 0.000 1.023 705 N CA 0.886 53.786 53.050 -0.251 0.000 0.852 705 N CB 0.006 38.210 38.487 -0.471 0.000 0.998 705 N HN 0.204 nan 8.380 nan 0.000 0.424 706 E N 1.380 121.495 120.200 -0.142 0.000 2.077 706 E HA -0.148 3.987 4.350 -0.358 0.000 0.193 706 E C 1.804 178.362 176.600 -0.069 0.000 0.989 706 E CA 0.703 57.051 56.400 -0.087 0.000 0.800 706 E CB -0.296 29.363 29.700 -0.067 0.000 0.746 706 E HN 0.236 nan 8.360 nan 0.000 0.452 707 L N 0.013 121.185 121.223 -0.085 0.000 2.083 707 L HA 0.030 4.155 4.340 -0.358 0.000 0.209 707 L C 2.171 179.013 176.870 -0.046 0.000 1.083 707 L CA 2.446 57.247 54.840 -0.065 0.000 0.752 707 L CB -1.086 40.916 42.059 -0.094 0.000 0.899 707 L HN 0.234 nan 8.230 nan 0.000 0.433 708 G N -1.183 107.582 108.800 -0.058 0.000 2.422 708 G HA2 -0.332 3.413 3.960 -0.358 0.000 0.218 708 G HA3 -0.332 3.413 3.960 -0.358 0.000 0.218 708 G C 1.497 176.342 174.900 -0.092 0.000 1.146 708 G CA 0.852 45.929 45.100 -0.038 0.000 0.769 708 G HN 0.497 nan 8.290 nan 0.000 0.547 709 E N 0.409 120.556 120.200 -0.089 0.000 2.106 709 E HA -0.035 4.100 4.350 -0.358 0.000 0.192 709 E C 2.620 179.199 176.600 -0.034 0.000 0.984 709 E CA 0.851 57.201 56.400 -0.084 0.000 0.806 709 E CB -0.085 29.579 29.700 -0.059 0.000 0.750 709 E HN 0.444 nan 8.360 nan 0.000 0.458 710 R N -0.262 120.237 120.500 -0.002 0.000 2.062 710 R HA -0.003 4.123 4.340 -0.358 0.000 0.226 710 R C 2.590 178.972 176.300 0.136 0.000 1.125 710 R CA 1.408 57.546 56.100 0.064 0.000 0.966 710 R CB -0.264 30.061 30.300 0.042 0.000 0.861 710 R HN 0.257 nan 8.270 nan 0.000 0.433 711 Q N 0.533 120.367 119.800 0.056 0.000 2.170 711 Q HA -0.160 3.966 4.340 -0.358 0.000 0.203 711 Q C 2.091 178.153 176.000 0.104 0.000 0.976 711 Q CA 0.992 56.831 55.803 0.061 0.000 0.858 711 Q CB -0.105 28.650 28.738 0.028 0.000 0.907 711 Q HN 0.153 nan 8.270 nan 0.000 0.433 712 L N 0.140 121.385 121.223 0.036 0.000 2.046 712 L HA -0.137 3.988 4.340 -0.358 0.000 0.208 712 L C 2.087 178.977 176.870 0.033 0.000 1.077 712 L CA 1.399 56.235 54.840 -0.006 0.000 0.747 712 L CB -0.628 41.335 42.059 -0.161 0.000 0.896 712 L HN -0.034 nan 8.230 nan 0.000 0.432 713 V N -0.107 119.832 119.914 0.042 0.000 2.332 713 V HA -0.346 3.559 4.120 -0.358 0.000 0.248 713 V C 2.557 178.642 176.094 -0.015 0.000 1.055 713 V CA 2.126 64.424 62.300 -0.003 0.000 1.038 713 V CB -0.881 30.925 31.823 -0.028 0.000 0.651 713 V HN 0.600 nan 8.190 nan 0.000 0.450 714 H N -1.281 117.803 119.070 0.024 0.000 2.436 714 H HA -0.006 4.335 4.556 -0.357 0.000 0.294 714 H C 2.310 177.696 175.328 0.096 0.000 1.048 714 H CA 1.516 57.593 56.048 0.048 0.000 1.353 714 H CB 0.176 29.954 29.762 0.026 0.000 1.414 714 H HN 0.338 nan 8.280 nan 0.000 0.536 715 V N 0.716 120.751 119.914 0.202 0.000 2.453 715 V HA -0.166 3.740 4.120 -0.358 0.000 0.247 715 V C 2.643 178.878 176.094 0.235 0.000 1.048 715 V CA 0.864 63.301 62.300 0.228 0.000 1.049 715 V CB -0.331 31.594 31.823 0.170 0.000 0.672 715 V HN 0.167 nan 8.190 nan 0.000 0.457 716 V N -0.226 119.760 119.914 0.119 0.000 2.358 716 V HA -0.190 3.716 4.120 -0.358 0.000 0.246 716 V C 2.604 178.708 176.094 0.018 0.000 1.047 716 V CA 1.610 63.941 62.300 0.052 0.000 1.035 716 V CB -0.638 31.198 31.823 0.022 0.000 0.658 716 V HN 0.456 nan 8.190 nan 0.000 0.452 717 K N -0.913 119.512 120.400 0.042 0.000 2.025 717 K HA -0.194 3.911 4.320 -0.358 0.000 0.207 717 K C 1.763 178.384 176.600 0.034 0.000 1.049 717 K CA 1.661 57.959 56.287 0.019 0.000 0.933 717 K CB -0.811 31.691 32.500 0.004 0.000 0.714 717 K HN 0.653 nan 8.250 nan 0.000 0.438 718 W N 2.006 123.260 121.300 -0.077 0.000 2.315 718 W HA -0.294 4.151 4.660 -0.357 0.000 0.323 718 W C 2.207 178.609 176.519 -0.195 0.000 1.233 718 W CA 3.019 60.312 57.345 -0.088 0.000 1.267 718 W CB -0.649 28.784 29.460 -0.044 0.000 1.160 718 W HN 0.134 nan 8.180 nan 0.000 0.474 719 A N 0.712 123.294 122.820 -0.396 0.000 1.903 719 A HA -0.305 3.800 4.320 -0.358 0.000 0.219 719 A C 1.976 178.804 177.584 -1.260 0.000 1.191 719 A CA 2.476 53.920 52.037 -0.989 0.000 0.638 719 A CB -1.008 17.625 19.000 -0.612 0.000 0.823 719 A HN 0.461 nan 8.150 nan 0.000 0.451 720 K N -0.741 119.248 120.400 -0.686 0.000 2.360 720 K HA 0.033 4.138 4.320 -0.358 0.000 0.201 720 K C 1.535 178.013 176.600 -0.203 0.000 1.046 720 K CA 0.812 56.881 56.287 -0.363 0.000 0.945 720 K CB -0.178 32.269 32.500 -0.087 0.000 0.750 720 K HN 0.470 nan 8.250 nan 0.000 0.464 721 A N 0.533 123.186 122.820 -0.278 0.000 2.387 721 A HA 0.120 4.225 4.320 -0.358 0.000 0.234 721 A C 0.124 177.590 177.584 -0.197 0.000 1.253 721 A CA -0.309 51.629 52.037 -0.165 0.000 0.894 721 A CB 0.201 19.130 19.000 -0.119 0.000 0.963 721 A HN 0.040 nan 8.150 nan 0.000 0.508 722 L N 1.273 122.306 121.223 -0.316 0.000 2.416 722 L HA 0.329 4.455 4.340 -0.358 0.000 0.272 722 L C -2.350 174.595 176.870 0.125 0.000 1.161 722 L CA -2.026 52.705 54.840 -0.181 0.000 0.845 722 L CB 0.365 42.246 42.059 -0.296 0.000 1.119 722 L HN 0.003 nan 8.230 nan 0.000 0.464 723 P HA 0.148 nan 4.420 nan 0.000 0.264 723 P C 0.678 178.146 177.300 0.281 0.000 1.183 723 P CA 0.861 64.091 63.100 0.217 0.000 0.763 723 P CB 0.513 32.363 31.700 0.251 0.000 0.807 724 G N 2.298 111.199 108.800 0.170 0.000 2.196 724 G HA2 -0.393 3.352 3.960 -0.358 0.000 0.268 724 G HA3 -0.393 3.352 3.960 -0.358 0.000 0.268 724 G C 0.913 175.901 174.900 0.147 0.000 0.975 724 G CA 0.387 45.560 45.100 0.121 0.000 0.648 724 G HN 0.505 nan 8.290 nan 0.000 0.538 725 F N 1.632 121.633 119.950 0.084 0.000 2.120 725 F HA -0.047 4.265 4.527 -0.358 0.000 0.300 725 F C 2.561 178.392 175.800 0.051 0.000 1.095 725 F CA 2.148 60.202 58.000 0.089 0.000 1.249 725 F CB 0.008 39.041 39.000 0.056 0.000 0.995 725 F HN 0.130 nan 8.300 nan 0.000 0.480 726 R N 0.768 121.312 120.500 0.074 0.000 2.341 726 R HA -0.103 4.023 4.340 -0.358 0.000 0.213 726 R C 1.475 177.687 176.300 -0.146 0.000 1.082 726 R CA 0.981 57.059 56.100 -0.037 0.000 1.017 726 R CB -1.541 28.771 30.300 0.019 0.000 0.860 726 R HN 0.554 nan 8.270 nan 0.000 0.473 727 N N 0.056 118.650 118.700 -0.177 0.000 2.331 727 N HA -0.029 4.496 4.740 -0.358 0.000 0.180 727 N C 0.227 175.559 175.510 -0.298 0.000 1.019 727 N CA 0.116 52.986 53.050 -0.300 0.000 0.881 727 N CB 0.080 38.405 38.487 -0.270 0.000 0.972 727 N HN 0.048 nan 8.380 nan 0.000 0.435 728 L N 0.999 122.112 121.223 -0.184 0.000 2.439 728 L HA 0.076 4.202 4.340 -0.358 0.000 0.269 728 L C 0.684 177.564 176.870 0.016 0.000 1.179 728 L CA -0.299 54.521 54.840 -0.032 0.000 0.828 728 L CB 0.290 42.247 42.059 -0.171 0.000 1.106 728 L HN 0.288 nan 8.230 nan 0.000 0.467 729 H N 0.557 119.665 119.070 0.062 0.000 2.815 729 H HA 0.015 4.356 4.556 -0.358 0.000 0.350 729 H C 0.930 176.257 175.328 -0.002 0.000 1.080 729 H CA -0.318 55.761 56.048 0.051 0.000 1.433 729 H CB 1.138 30.956 29.762 0.095 0.000 1.432 729 H HN 0.419 nan 8.280 nan 0.000 0.592 730 V N 3.953 123.963 119.914 0.160 0.000 2.277 730 V HA -0.361 3.545 4.120 -0.358 0.000 0.253 730 V C 2.252 178.480 176.094 0.222 0.000 1.067 730 V CA 2.506 64.903 62.300 0.161 0.000 1.047 730 V CB -0.499 31.361 31.823 0.063 0.000 0.649 730 V HN 0.969 nan 8.190 nan 0.000 0.447 731 D N -0.735 119.882 120.400 0.362 0.000 2.144 731 D HA -0.186 4.239 4.640 -0.358 0.000 0.200 731 D C 1.613 177.931 176.300 0.031 0.000 0.978 731 D CA 1.379 55.438 54.000 0.099 0.000 0.833 731 D CB -0.008 40.767 40.800 -0.041 0.000 0.961 731 D HN 0.449 nan 8.370 nan 0.000 0.470 732 D N 0.585 121.011 120.400 0.043 0.000 2.178 732 D HA -0.116 4.309 4.640 -0.358 0.000 0.202 732 D C 2.233 178.554 176.300 0.035 0.000 0.974 732 D CA 0.577 54.591 54.000 0.024 0.000 0.841 732 D CB -0.230 40.607 40.800 0.061 0.000 0.953 732 D HN 0.436 nan 8.370 nan 0.000 0.478 733 Q N -0.047 119.767 119.800 0.024 0.000 2.061 733 Q HA -0.160 3.965 4.340 -0.358 0.000 0.204 733 Q C 2.231 178.340 176.000 0.181 0.000 0.984 733 Q CA 1.238 57.056 55.803 0.026 0.000 0.846 733 Q CB -0.166 28.595 28.738 0.037 0.000 0.902 733 Q HN 0.324 nan 8.270 nan 0.000 0.421 734 M N 0.027 119.686 119.600 0.098 0.000 2.099 734 M HA -0.117 4.148 4.480 -0.358 0.000 0.262 734 M C 2.119 178.383 176.300 -0.060 0.000 1.067 734 M CA 1.679 57.008 55.300 0.048 0.000 1.124 734 M CB -0.147 32.469 32.600 0.027 0.000 1.353 734 M HN 0.198 nan 8.290 nan 0.000 0.410 735 A N 0.120 122.861 122.820 -0.132 0.000 1.865 735 A HA -0.152 3.953 4.320 -0.358 0.000 0.217 735 A C 2.130 179.422 177.584 -0.487 0.000 1.191 735 A CA 2.042 53.834 52.037 -0.408 0.000 0.623 735 A CB -1.374 17.485 19.000 -0.234 0.000 0.826 735 A HN 0.423 nan 8.150 nan 0.000 0.444 736 V N 0.122 119.968 119.914 -0.114 0.000 2.332 736 V HA -0.291 3.615 4.120 -0.358 0.000 0.248 736 V C 2.432 178.551 176.094 0.042 0.000 1.055 736 V CA 2.258 64.579 62.300 0.036 0.000 1.038 736 V CB -0.502 31.423 31.823 0.170 0.000 0.651 736 V HN 0.594 nan 8.190 nan 0.000 0.450 737 I N -0.863 119.748 120.570 0.068 0.000 2.179 737 I HA -0.302 3.653 4.170 -0.358 0.000 0.242 737 I C 2.558 178.786 176.117 0.186 0.000 1.088 737 I CA 1.621 62.996 61.300 0.125 0.000 1.357 737 I CB -0.409 37.663 38.000 0.120 0.000 1.051 737 I HN 0.343 nan 8.210 nan 0.000 0.409 738 Q N -0.420 119.411 119.800 0.052 0.000 2.291 738 Q HA -0.200 3.926 4.340 -0.358 0.000 0.206 738 Q C 1.753 177.902 176.000 0.249 0.000 0.976 738 Q CA 1.421 57.302 55.803 0.131 0.000 0.875 738 Q CB 0.065 28.721 28.738 -0.138 0.000 0.927 738 Q HN 0.550 nan 8.270 nan 0.000 0.450 739 Y N -1.320 119.091 120.300 0.186 0.000 2.503 739 Y HA 0.040 4.375 4.550 -0.358 0.000 0.277 739 Y C 2.377 178.275 175.900 -0.003 0.000 1.102 739 Y CA 0.656 58.787 58.100 0.051 0.000 1.261 739 Y CB -0.062 38.390 38.460 -0.013 0.000 1.096 739 Y HN 0.075 nan 8.280 nan 0.000 0.546 740 S N 0.079 115.885 115.700 0.176 0.000 2.548 740 S HA -0.060 4.195 4.470 -0.358 0.000 0.215 740 S C 1.679 176.321 174.600 0.069 0.000 0.976 740 S CA -0.149 58.101 58.200 0.083 0.000 0.908 740 S CB -1.016 62.228 63.200 0.072 0.000 0.781 740 S HN 0.623 nan 8.310 nan 0.000 0.519 741 W N 1.414 122.782 121.300 0.113 0.000 2.321 741 W HA -0.175 4.272 4.660 -0.356 0.000 0.306 741 W C 1.667 178.235 176.519 0.082 0.000 1.217 741 W CA 1.090 58.489 57.345 0.090 0.000 1.257 741 W CB -1.162 28.351 29.460 0.089 0.000 1.145 741 W HN 0.387 nan 8.180 nan 0.000 0.509 742 M N 2.676 121.875 119.600 -0.667 0.000 2.065 742 M HA 0.016 4.281 4.480 -0.358 0.000 0.259 742 M C 2.449 178.619 176.300 -0.217 0.000 1.069 742 M CA 3.050 58.003 55.300 -0.579 0.000 1.110 742 M CB -1.244 30.776 32.600 -0.968 0.000 1.328 742 M HN 0.024 nan 8.290 nan 0.000 0.405 743 G N -0.340 108.360 108.800 -0.167 0.000 2.408 743 G HA2 -0.128 3.617 3.960 -0.358 0.000 0.217 743 G HA3 -0.128 3.617 3.960 -0.358 0.000 0.217 743 G C 1.519 176.443 174.900 0.041 0.000 1.150 743 G CA 0.934 46.000 45.100 -0.055 0.000 0.776 743 G HN 0.488 nan 8.290 nan 0.000 0.542 744 L N -0.226 121.020 121.223 0.039 0.000 2.046 744 L HA -0.032 4.094 4.340 -0.358 0.000 0.208 744 L C 3.084 180.013 176.870 0.100 0.000 1.077 744 L CA 1.099 55.975 54.840 0.060 0.000 0.747 744 L CB -0.290 41.791 42.059 0.037 0.000 0.896 744 L HN 0.244 nan 8.230 nan 0.000 0.432 745 M N -1.411 118.260 119.600 0.118 0.000 2.254 745 M HA -0.137 4.128 4.480 -0.358 0.000 0.265 745 M C 2.252 178.637 176.300 0.142 0.000 1.066 745 M CA 1.049 56.429 55.300 0.133 0.000 1.123 745 M CB -0.215 32.502 32.600 0.194 0.000 1.388 745 M HN 0.066 nan 8.290 nan 0.000 0.425 746 V N -0.157 119.839 119.914 0.135 0.000 2.358 746 V HA -0.236 3.669 4.120 -0.358 0.000 0.246 746 V C 2.120 178.341 176.094 0.212 0.000 1.047 746 V CA 1.678 64.057 62.300 0.132 0.000 1.035 746 V CB -0.639 31.234 31.823 0.083 0.000 0.658 746 V HN 0.334 nan 8.190 nan 0.000 0.452 747 F N 1.312 121.330 119.950 0.114 0.000 2.146 747 F HA -0.057 4.254 4.527 -0.361 0.000 0.298 747 F C 2.247 178.258 175.800 0.352 0.000 1.096 747 F CA 1.281 59.423 58.000 0.237 0.000 1.275 747 F CB -0.477 38.628 39.000 0.176 0.000 1.008 747 F HN 0.081 nan 8.300 nan 0.000 0.480 748 A N 0.046 123.033 122.820 0.278 0.000 1.968 748 A HA -0.135 3.970 4.320 -0.358 0.000 0.217 748 A C 2.264 179.924 177.584 0.127 0.000 1.169 748 A CA 1.406 53.588 52.037 0.241 0.000 0.638 748 A CB -0.760 18.340 19.000 0.165 0.000 0.812 748 A HN 0.438 nan 8.150 nan 0.000 0.446 749 M N 0.353 120.010 119.600 0.096 0.000 2.229 749 M HA -0.085 4.181 4.480 -0.358 0.000 0.264 749 M C 1.944 178.229 176.300 -0.025 0.000 1.063 749 M CA 1.837 57.148 55.300 0.017 0.000 1.114 749 M CB -1.283 31.308 32.600 -0.014 0.000 1.387 749 M HN 0.370 nan 8.290 nan 0.000 0.420 750 G N -0.596 108.233 108.800 0.048 0.000 2.422 750 G HA2 -0.260 3.485 3.960 -0.358 0.000 0.218 750 G HA3 -0.260 3.485 3.960 -0.358 0.000 0.218 750 G C 1.468 176.444 174.900 0.126 0.000 1.140 750 G CA 0.404 45.573 45.100 0.114 0.000 0.775 750 G HN 0.689 nan 8.290 nan 0.000 0.545 751 W N 1.657 122.742 121.300 -0.358 0.000 2.379 751 W HA -0.056 4.387 4.660 -0.362 0.000 0.307 751 W C 2.555 178.801 176.519 -0.455 0.000 1.200 751 W CA 0.990 57.838 57.345 -0.829 0.000 1.297 751 W CB -0.023 28.560 29.460 -1.463 0.000 1.140 751 W HN 0.165 nan 8.180 nan 0.000 0.507 752 R N 0.278 120.636 120.500 -0.237 0.000 2.091 752 R HA -0.145 3.980 4.340 -0.358 0.000 0.238 752 R C 2.394 178.447 176.300 -0.411 0.000 1.136 752 R CA 1.990 57.891 56.100 -0.330 0.000 0.959 752 R CB -0.833 29.424 30.300 -0.072 0.000 0.856 752 R HN 0.048 nan 8.270 nan 0.000 0.437 753 S N 0.691 116.262 115.700 -0.215 0.000 2.382 753 S HA -0.149 4.106 4.470 -0.358 0.000 0.228 753 S C 1.451 175.907 174.600 -0.239 0.000 1.027 753 S CA 1.171 59.266 58.200 -0.175 0.000 0.991 753 S CB -0.284 62.847 63.200 -0.114 0.000 0.823 753 S HN 0.263 nan 8.310 nan 0.000 0.469 754 F N 3.023 122.726 119.950 -0.410 0.000 2.039 754 F HA -0.147 4.164 4.527 -0.360 0.000 0.294 754 F C 2.761 178.206 175.800 -0.591 0.000 1.130 754 F CA 1.996 59.715 58.000 -0.469 0.000 1.189 754 F CB -1.308 37.388 39.000 -0.506 0.000 0.983 754 F HN 0.271 nan 8.300 nan 0.000 0.471 755 T N -1.150 112.759 114.554 -1.074 0.000 2.881 755 T HA -0.136 3.999 4.350 -0.358 0.000 0.270 755 T C 1.526 175.769 174.700 -0.762 0.000 1.068 755 T CA 1.678 63.132 62.100 -1.076 0.000 1.131 755 T CB -0.532 67.696 68.868 -1.067 0.000 0.871 755 T HN 0.250 nan 8.240 nan 0.000 0.479 756 N N 1.372 119.658 118.700 -0.690 0.000 2.433 756 N HA 0.109 4.634 4.740 -0.358 0.000 0.213 756 N C 1.658 176.907 175.510 -0.435 0.000 1.032 756 N CA 1.297 53.991 53.050 -0.594 0.000 1.047 756 N CB -0.478 37.481 38.487 -0.880 0.000 1.293 756 N HN 0.402 nan 8.380 nan 0.000 0.524 757 V N -1.018 118.679 119.914 -0.361 0.000 3.490 757 V HA 0.288 4.193 4.120 -0.358 0.000 0.315 757 V C -0.384 175.581 176.094 -0.215 0.000 1.284 757 V CA -0.100 62.074 62.300 -0.211 0.000 1.233 757 V CB -1.415 30.358 31.823 -0.082 0.000 1.101 757 V HN 0.252 nan 8.190 nan 0.000 0.425 758 N N 1.209 119.711 118.700 -0.330 0.000 2.696 758 N HA -0.263 4.263 4.740 -0.358 0.000 0.249 758 N C 0.558 175.967 175.510 -0.170 0.000 1.090 758 N CA 1.254 54.111 53.050 -0.321 0.000 0.716 758 N CB -1.600 36.731 38.487 -0.260 0.000 1.020 758 N HN 0.946 nan 8.380 nan 0.000 0.548 759 S N -3.594 112.022 115.700 -0.140 0.000 3.482 759 S HA -0.301 3.954 4.470 -0.358 0.000 0.294 759 S C 1.210 175.759 174.600 -0.084 0.000 1.244 759 S CA 1.092 59.234 58.200 -0.097 0.000 0.911 759 S CB -1.075 62.065 63.200 -0.100 0.000 1.070 759 S HN 0.735 nan 8.310 nan 0.000 0.614 760 R N 0.287 120.747 120.500 -0.068 0.000 2.119 760 R HA 0.211 4.336 4.340 -0.358 0.000 0.222 760 R C 0.628 176.920 176.300 -0.013 0.000 1.088 760 R CA 1.093 57.174 56.100 -0.031 0.000 0.984 760 R CB 0.067 30.353 30.300 -0.023 0.000 0.884 760 R HN 0.588 nan 8.270 nan 0.000 0.447 761 M N 0.228 119.818 119.600 -0.017 0.000 2.667 761 M HA 0.325 4.591 4.480 -0.358 0.000 0.286 761 M C -1.151 175.122 176.300 -0.045 0.000 1.270 761 M CA -0.956 54.348 55.300 0.008 0.000 0.826 761 M CB 2.457 35.092 32.600 0.057 0.000 1.743 761 M HN -0.186 nan 8.290 nan 0.000 0.460 762 L N 1.584 122.753 121.223 -0.090 0.000 2.261 762 L HA 0.304 4.429 4.340 -0.358 0.000 0.289 762 L C -1.047 175.605 176.870 -0.363 0.000 1.059 762 L CA -0.426 54.209 54.840 -0.341 0.000 0.816 762 L CB 0.110 41.775 42.059 -0.656 0.000 1.191 762 L HN 0.565 nan 8.230 nan 0.000 0.431 763 Y N 3.634 123.711 120.300 -0.373 0.000 2.568 763 Y HA 0.109 4.444 4.550 -0.358 0.000 0.338 763 Y C 0.807 176.553 175.900 -0.256 0.000 1.245 763 Y CA 0.099 58.057 58.100 -0.236 0.000 1.667 763 Y CB -0.123 38.228 38.460 -0.181 0.000 1.568 763 Y HN 0.485 nan 8.280 nan 0.000 0.471 764 F N 2.332 122.156 119.950 -0.210 0.000 2.206 764 F HA 0.108 4.422 4.527 -0.355 0.000 0.298 764 F C 1.417 177.090 175.800 -0.211 0.000 1.090 764 F CA 0.913 58.782 58.000 -0.219 0.000 1.323 764 F CB 0.106 38.906 39.000 -0.333 0.000 1.028 764 F HN 0.436 nan 8.300 nan 0.000 0.492 765 A N -1.582 121.126 122.820 -0.185 0.000 2.586 765 A HA 0.461 4.566 4.320 -0.358 0.000 0.290 765 A C -2.202 175.040 177.584 -0.570 0.000 1.086 765 A CA -0.995 50.901 52.037 -0.236 0.000 0.665 765 A CB 0.230 19.175 19.000 -0.092 0.000 1.279 765 A HN -0.172 nan 8.150 nan 0.000 0.423 766 P HA -0.074 nan 4.420 nan 0.000 0.220 766 P C 0.278 177.461 177.300 -0.195 0.000 1.148 766 P CA 1.766 64.681 63.100 -0.308 0.000 0.803 766 P CB 0.125 31.816 31.700 -0.013 0.000 0.782 767 D N -1.770 118.563 120.400 -0.112 0.000 2.368 767 D HA 0.119 4.544 4.640 -0.358 0.000 0.218 767 D C 0.064 176.398 176.300 0.056 0.000 1.112 767 D CA -0.127 53.867 54.000 -0.011 0.000 0.834 767 D CB -0.203 40.610 40.800 0.021 0.000 0.953 767 D HN 0.079 nan 8.370 nan 0.000 0.505 768 L N 1.152 122.365 121.223 -0.017 0.000 2.440 768 L HA 0.297 4.422 4.340 -0.358 0.000 0.261 768 L C -1.584 175.362 176.870 0.125 0.000 1.382 768 L CA -0.887 54.002 54.840 0.081 0.000 0.871 768 L CB 1.566 43.633 42.059 0.013 0.000 1.052 768 L HN -0.052 nan 8.230 nan 0.000 0.509 769 V N 2.689 122.684 119.914 0.135 0.000 2.378 769 V HA 0.603 4.509 4.120 -0.358 0.000 0.288 769 V C -0.786 175.520 176.094 0.353 0.000 1.016 769 V CA -0.257 62.126 62.300 0.138 0.000 0.840 769 V CB 1.193 33.000 31.823 -0.026 0.000 0.994 769 V HN 0.347 nan 8.190 nan 0.000 0.431 770 F N 6.566 126.580 119.950 0.108 0.000 2.412 770 F HA 0.534 4.845 4.527 -0.359 0.000 0.348 770 F C 0.702 176.545 175.800 0.072 0.000 1.102 770 F CA -0.591 57.481 58.000 0.120 0.000 1.196 770 F CB 1.135 40.262 39.000 0.212 0.000 1.144 770 F HN 0.846 nan 8.300 nan 0.000 0.541 771 N N 1.074 119.883 118.700 0.182 0.000 2.592 771 N HA 0.232 4.757 4.740 -0.358 0.000 0.292 771 N C 0.532 176.131 175.510 0.147 0.000 1.260 771 N CA -0.696 52.440 53.050 0.144 0.000 0.910 771 N CB 0.393 38.955 38.487 0.126 0.000 1.257 771 N HN 0.433 nan 8.380 nan 0.000 0.569 772 E N -0.857 119.439 120.200 0.160 0.000 2.130 772 E HA -0.247 3.888 4.350 -0.358 0.000 0.196 772 E C 1.013 177.770 176.600 0.260 0.000 0.998 772 E CA 1.302 57.831 56.400 0.215 0.000 0.806 772 E CB -0.319 29.525 29.700 0.240 0.000 0.738 772 E HN 0.622 nan 8.360 nan 0.000 0.459 773 Y N 1.307 121.664 120.300 0.096 0.000 2.200 773 Y HA -0.167 4.167 4.550 -0.359 0.000 0.290 773 Y C 2.468 178.394 175.900 0.044 0.000 1.137 773 Y CA 1.652 59.797 58.100 0.074 0.000 1.163 773 Y CB -0.032 38.443 38.460 0.025 0.000 0.988 773 Y HN -0.158 nan 8.280 nan 0.000 0.518 774 R N -0.511 119.958 120.500 -0.052 0.000 2.115 774 R HA -0.108 4.017 4.340 -0.358 0.000 0.226 774 R C 2.319 178.389 176.300 -0.384 0.000 1.100 774 R CA 1.612 57.463 56.100 -0.414 0.000 0.980 774 R CB -0.226 29.631 30.300 -0.738 0.000 0.875 774 R HN 0.397 nan 8.270 nan 0.000 0.445 775 M N -0.949 118.626 119.600 -0.042 0.000 2.108 775 M HA -0.238 4.027 4.480 -0.358 0.000 0.261 775 M C 2.209 178.640 176.300 0.219 0.000 1.066 775 M CA 1.599 56.990 55.300 0.152 0.000 1.107 775 M CB -0.489 32.137 32.600 0.044 0.000 1.356 775 M HN 0.326 nan 8.290 nan 0.000 0.406 776 H N 0.932 120.089 119.070 0.145 0.000 2.268 776 H HA -0.003 4.337 4.556 -0.359 0.000 0.304 776 H C 0.363 175.666 175.328 -0.042 0.000 1.064 776 H CA 1.023 57.130 56.048 0.099 0.000 1.316 776 H CB 0.247 29.999 29.762 -0.016 0.000 1.386 776 H HN 0.018 nan 8.280 nan 0.000 0.496 777 K N 2.134 122.459 120.400 -0.125 0.000 2.034 777 K HA 0.003 4.109 4.320 -0.358 0.000 0.225 777 K C 0.436 177.005 176.600 -0.051 0.000 1.190 777 K CA 0.716 56.911 56.287 -0.153 0.000 1.152 777 K CB 0.050 32.348 32.500 -0.336 0.000 1.300 777 K HN 0.530 nan 8.250 nan 0.000 0.268 778 S N -0.312 115.460 115.700 0.120 0.000 2.210 778 S HA -0.024 4.231 4.470 -0.358 0.000 0.182 778 S C 0.286 175.181 174.600 0.492 0.000 0.786 778 S CA -0.514 57.875 58.200 0.315 0.000 1.744 778 S CB -0.224 63.066 63.200 0.150 0.000 1.206 778 S HN 0.614 nan 8.310 nan 0.000 0.528 779 R N -0.021 120.607 120.500 0.214 0.000 3.758 779 R HA -0.129 3.996 4.340 -0.358 0.000 0.299 779 R C 0.350 176.828 176.300 0.296 0.000 1.182 779 R CA 1.525 57.717 56.100 0.154 0.000 0.809 779 R CB -2.335 28.003 30.300 0.062 0.000 1.249 779 R HN 0.630 nan 8.270 nan 0.000 0.497 780 M N -0.662 119.048 119.600 0.184 0.000 2.412 780 M HA 0.139 4.405 4.480 -0.358 0.000 0.315 780 M C -0.058 176.312 176.300 0.117 0.000 1.092 780 M CA -0.229 55.094 55.300 0.039 0.000 0.974 780 M CB 0.690 33.192 32.600 -0.164 0.000 1.437 780 M HN 0.204 nan 8.290 nan 0.000 0.524 781 Y N 0.376 120.709 120.300 0.055 0.000 2.569 781 Y HA 0.067 4.401 4.550 -0.360 0.000 0.332 781 Y C 1.046 176.987 175.900 0.069 0.000 1.120 781 Y CA 1.546 59.693 58.100 0.078 0.000 1.416 781 Y CB 0.565 39.078 38.460 0.088 0.000 1.210 781 Y HN 0.340 nan 8.280 nan 0.000 0.528 782 S N 2.154 117.999 115.700 0.243 0.000 4.529 782 S HA -0.243 4.012 4.470 -0.358 0.000 0.204 782 S C 1.102 175.747 174.600 0.075 0.000 1.020 782 S CA 0.706 59.026 58.200 0.200 0.000 0.911 782 S CB -1.276 62.036 63.200 0.188 0.000 0.698 782 S HN 0.734 nan 8.310 nan 0.000 0.507 783 Q N 1.159 120.990 119.800 0.052 0.000 2.084 783 Q HA 0.077 4.202 4.340 -0.358 0.000 0.202 783 Q C 2.354 178.345 176.000 -0.015 0.000 0.978 783 Q CA 2.332 58.140 55.803 0.008 0.000 0.844 783 Q CB -0.690 28.024 28.738 -0.041 0.000 0.898 783 Q HN 0.731 nan 8.270 nan 0.000 0.426 784 C N -0.684 118.597 119.300 -0.031 0.000 2.422 784 C HA -0.069 4.176 4.460 -0.358 0.000 0.279 784 C C 2.560 177.489 174.990 -0.101 0.000 1.305 784 C CA 0.396 59.383 59.018 -0.052 0.000 1.757 784 C CB -0.795 26.931 27.740 -0.023 0.000 1.962 784 C HN 0.332 nan 8.230 nan 0.000 0.499 785 V N 0.991 120.829 119.914 -0.126 0.000 2.427 785 V HA -0.187 3.719 4.120 -0.358 0.000 0.248 785 V C 2.591 178.695 176.094 0.017 0.000 1.051 785 V CA 1.745 63.999 62.300 -0.076 0.000 1.048 785 V CB -0.581 31.237 31.823 -0.008 0.000 0.666 785 V HN 0.527 nan 8.190 nan 0.000 0.456 786 R N -0.580 119.930 120.500 0.017 0.000 2.092 786 R HA -0.052 4.073 4.340 -0.358 0.000 0.231 786 R C 2.244 178.578 176.300 0.056 0.000 1.119 786 R CA 1.435 57.560 56.100 0.043 0.000 0.970 786 R CB -0.375 29.939 30.300 0.024 0.000 0.864 786 R HN 0.431 nan 8.270 nan 0.000 0.440 787 M N -0.064 119.540 119.600 0.006 0.000 2.200 787 M HA -0.075 4.191 4.480 -0.358 0.000 0.265 787 M C 2.453 178.719 176.300 -0.056 0.000 1.066 787 M CA 1.326 56.613 55.300 -0.022 0.000 1.127 787 M CB -0.151 32.417 32.600 -0.053 0.000 1.379 787 M HN 0.036 nan 8.290 nan 0.000 0.420 788 R N -0.525 119.938 120.500 -0.061 0.000 2.092 788 R HA -0.181 3.944 4.340 -0.358 0.000 0.231 788 R C 2.362 178.600 176.300 -0.104 0.000 1.119 788 R CA 1.356 57.403 56.100 -0.088 0.000 0.970 788 R CB -0.384 29.874 30.300 -0.071 0.000 0.864 788 R HN 0.467 nan 8.270 nan 0.000 0.440 789 H N 0.630 119.629 119.070 -0.118 0.000 2.387 789 H HA -0.128 4.201 4.556 -0.378 0.000 0.299 789 H C 2.037 177.228 175.328 -0.228 0.000 1.090 789 H CA 1.604 57.576 56.048 -0.127 0.000 1.332 789 H CB 0.028 29.800 29.762 0.016 0.000 1.386 789 H HN 0.256 nan 8.280 nan 0.000 0.516 790 L N 0.293 121.446 121.223 -0.117 0.000 1.994 790 L HA -0.188 3.938 4.340 -0.358 0.000 0.208 790 L C 2.569 179.163 176.870 -0.459 0.000 1.071 790 L CA 1.646 56.346 54.840 -0.233 0.000 0.745 790 L CB -0.412 41.590 42.059 -0.096 0.000 0.892 790 L HN 0.272 nan 8.230 nan 0.000 0.431 791 S N -0.476 115.066 115.700 -0.263 0.000 2.374 791 S HA -0.299 3.956 4.470 -0.358 0.000 0.227 791 S C 1.731 176.140 174.600 -0.319 0.000 1.037 791 S CA 1.541 59.673 58.200 -0.115 0.000 1.024 791 S CB -0.421 62.746 63.200 -0.056 0.000 0.861 791 S HN 0.501 nan 8.310 nan 0.000 0.456 792 Q N 0.645 120.107 119.800 -0.564 0.000 2.135 792 Q HA -0.137 3.989 4.340 -0.358 0.000 0.204 792 Q C 2.242 177.525 176.000 -1.196 0.000 0.981 792 Q CA 1.156 56.349 55.803 -1.018 0.000 0.856 792 Q CB -0.172 27.646 28.738 -1.532 0.000 0.902 792 Q HN 0.592 nan 8.270 nan 0.000 0.425 793 E N 0.039 119.700 120.200 -0.900 0.000 2.110 793 E HA -0.174 3.961 4.350 -0.358 0.000 0.193 793 E C 1.747 178.063 176.600 -0.473 0.000 0.988 793 E CA 0.846 56.937 56.400 -0.515 0.000 0.804 793 E CB -0.179 29.293 29.700 -0.381 0.000 0.745 793 E HN 0.352 nan 8.360 nan 0.000 0.458 794 F N 0.922 120.561 119.950 -0.517 0.000 2.250 794 F HA -0.107 4.210 4.527 -0.351 0.000 0.301 794 F C 2.409 177.654 175.800 -0.924 0.000 1.077 794 F CA 1.265 58.820 58.000 -0.742 0.000 1.348 794 F CB -0.872 37.430 39.000 -1.163 0.000 1.040 794 F HN 0.054 nan 8.300 nan 0.000 0.509 795 G N -1.167 107.278 108.800 -0.592 0.000 2.439 795 G HA2 -0.161 3.585 3.960 -0.358 0.000 0.212 795 G HA3 -0.161 3.585 3.960 -0.358 0.000 0.212 795 G C 1.362 176.289 174.900 0.044 0.000 1.199 795 G CA 0.292 45.330 45.100 -0.103 0.000 0.807 795 G HN 0.215 nan 8.290 nan 0.000 0.537 796 W N 0.939 122.208 121.300 -0.051 0.000 2.308 796 W HA 0.023 4.701 4.660 0.030 0.000 0.301 796 W C 2.244 178.749 176.519 -0.024 0.000 1.220 796 W CA 0.634 57.955 57.345 -0.040 0.000 1.240 796 W CB -0.886 28.526 29.460 -0.080 0.000 1.142 796 W HN 0.148 nan 8.180 nan 0.000 0.521 797 L N -0.566 120.747 121.223 0.150 0.000 2.585 797 L HA 0.096 4.221 4.340 -0.358 0.000 0.226 797 L C 0.685 177.616 176.870 0.103 0.000 1.113 797 L CA 0.206 55.111 54.840 0.109 0.000 0.876 797 L CB -0.569 41.535 42.059 0.075 0.000 1.072 797 L HN -0.094 nan 8.230 nan 0.000 0.468 798 Q N 1.282 121.137 119.800 0.092 0.000 2.459 798 Q HA -0.186 3.939 4.340 -0.358 0.000 0.322 798 Q C -0.427 175.661 176.000 0.147 0.000 1.427 798 Q CA 0.182 56.060 55.803 0.124 0.000 0.861 798 Q CB -1.197 27.619 28.738 0.131 0.000 1.137 798 Q HN 0.259 nan 8.270 nan 0.000 0.394 799 I N 0.922 121.585 120.570 0.156 0.000 2.588 799 I HA 0.045 4.000 4.170 -0.358 0.000 0.283 799 I C 1.325 177.628 176.117 0.310 0.000 1.119 799 I CA 0.586 62.041 61.300 0.258 0.000 1.419 799 I CB 0.899 39.165 38.000 0.443 0.000 1.394 799 I HN 0.117 nan 8.210 nan 0.000 0.562 800 T N 8.997 123.696 114.554 0.241 0.000 2.897 800 T HA 0.149 4.284 4.350 -0.358 0.000 0.294 800 T C -1.406 173.406 174.700 0.186 0.000 1.004 800 T CA -0.853 61.383 62.100 0.226 0.000 1.106 800 T CB 1.180 70.143 68.868 0.159 0.000 0.949 800 T HN 0.402 nan 8.240 nan 0.000 0.520 801 P HA -0.117 nan 4.420 nan 0.000 0.217 801 P C 1.250 178.578 177.300 0.047 0.000 1.148 801 P CA 1.077 64.251 63.100 0.122 0.000 0.828 801 P CB 0.230 32.092 31.700 0.269 0.000 0.783 802 Q N -0.881 118.970 119.800 0.084 0.000 2.187 802 Q HA -0.075 4.050 4.340 -0.358 0.000 0.199 802 Q C 1.995 178.039 176.000 0.074 0.000 0.957 802 Q CA 1.126 56.971 55.803 0.069 0.000 0.857 802 Q CB -0.605 28.182 28.738 0.081 0.000 0.929 802 Q HN 0.386 nan 8.270 nan 0.000 0.453 803 E N -0.265 119.994 120.200 0.098 0.000 2.072 803 E HA -0.164 3.972 4.350 -0.358 0.000 0.191 803 E C 1.534 178.207 176.600 0.121 0.000 0.985 803 E CA 0.867 57.343 56.400 0.127 0.000 0.801 803 E CB -0.170 29.623 29.700 0.155 0.000 0.750 803 E HN 0.316 nan 8.360 nan 0.000 0.452 804 F N 1.780 121.649 119.950 -0.134 0.000 2.095 804 F HA -0.205 4.107 4.527 -0.359 0.000 0.298 804 F C 1.883 177.609 175.800 -0.123 0.000 1.104 804 F CA 1.364 59.195 58.000 -0.281 0.000 1.232 804 F CB -0.297 37.994 39.000 -1.181 0.000 0.987 804 F HN -0.092 nan 8.300 nan 0.000 0.475 805 L N -0.507 120.497 121.223 -0.364 0.000 2.012 805 L HA -0.319 3.806 4.340 -0.358 0.000 0.210 805 L C 2.690 179.495 176.870 -0.107 0.000 1.073 805 L CA 1.675 56.322 54.840 -0.321 0.000 0.748 805 L CB -1.238 40.759 42.059 -0.103 0.000 0.891 805 L HN 0.326 nan 8.230 nan 0.000 0.431 806 C N -0.586 118.734 119.300 0.032 0.000 2.453 806 C HA -0.153 4.092 4.460 -0.358 0.000 0.277 806 C C 2.923 178.027 174.990 0.191 0.000 1.262 806 C CA 0.630 59.774 59.018 0.210 0.000 1.718 806 C CB -0.581 27.314 27.740 0.258 0.000 2.031 806 C HN 0.479 nan 8.230 nan 0.000 0.480 807 M N 0.510 120.171 119.600 0.102 0.000 2.159 807 M HA -0.194 4.071 4.480 -0.358 0.000 0.263 807 M C 2.302 178.538 176.300 -0.106 0.000 1.063 807 M CA 1.697 57.019 55.300 0.038 0.000 1.110 807 M CB -0.516 32.154 32.600 0.117 0.000 1.374 807 M HN 0.391 nan 8.290 nan 0.000 0.411 808 K N 0.523 120.869 120.400 -0.090 0.000 2.057 808 K HA -0.096 4.009 4.320 -0.358 0.000 0.206 808 K C 1.946 178.621 176.600 0.124 0.000 1.050 808 K CA 1.352 57.577 56.287 -0.104 0.000 0.935 808 K CB -0.086 32.222 32.500 -0.319 0.000 0.715 808 K HN 0.252 nan 8.250 nan 0.000 0.439 809 A N 1.287 124.283 122.820 0.292 0.000 1.883 809 A HA -0.164 3.941 4.320 -0.358 0.000 0.217 809 A C 2.097 179.887 177.584 0.343 0.000 1.186 809 A CA 1.360 53.678 52.037 0.469 0.000 0.624 809 A CB -0.714 18.676 19.000 0.650 0.000 0.822 809 A HN 0.386 nan 8.150 nan 0.000 0.444 810 L N -0.603 120.830 121.223 0.350 0.000 2.275 810 L HA -0.084 4.041 4.340 -0.358 0.000 0.215 810 L C 2.206 179.175 176.870 0.165 0.000 1.119 810 L CA 0.572 55.611 54.840 0.332 0.000 0.790 810 L CB -0.229 42.013 42.059 0.305 0.000 0.919 810 L HN 0.417 nan 8.230 nan 0.000 0.443 811 L N -0.930 120.309 121.223 0.027 0.000 2.275 811 L HA -0.206 3.919 4.340 -0.358 0.000 0.215 811 L C 2.297 179.136 176.870 -0.053 0.000 1.119 811 L CA 0.376 55.181 54.840 -0.058 0.000 0.790 811 L CB -0.197 41.766 42.059 -0.160 0.000 0.919 811 L HN 0.287 nan 8.230 nan 0.000 0.443 812 L N -0.866 120.275 121.223 -0.136 0.000 2.291 812 L HA -0.074 4.051 4.340 -0.358 0.000 0.214 812 L C 0.877 177.457 176.870 -0.484 0.000 1.120 812 L CA 1.574 56.201 54.840 -0.354 0.000 0.799 812 L CB -0.122 41.560 42.059 -0.628 0.000 0.925 812 L HN 0.033 nan 8.230 nan 0.000 0.446 813 F N -1.351 118.644 119.950 0.075 0.000 2.963 813 F HA 0.349 4.661 4.527 -0.359 0.000 0.321 813 F C 1.349 177.258 175.800 0.182 0.000 1.234 813 F CA -0.204 57.879 58.000 0.139 0.000 1.296 813 F CB -0.234 38.612 39.000 -0.256 0.000 0.981 813 F HN -0.114 nan 8.300 nan 0.000 0.507 814 S N 0.800 116.618 115.700 0.196 0.000 2.730 814 S HA 0.389 4.644 4.470 -0.358 0.000 0.244 814 S C -0.016 174.579 174.600 -0.008 0.000 1.022 814 S CA -0.150 58.082 58.200 0.054 0.000 1.014 814 S CB 0.298 63.464 63.200 -0.056 0.000 0.963 814 S HN 0.370 nan 8.310 nan 0.000 0.540 815 I N 2.029 122.632 120.570 0.055 0.000 2.637 815 I HA 0.494 4.449 4.170 -0.358 0.000 0.285 815 I C -1.784 174.316 176.117 -0.030 0.000 1.222 815 I CA -0.950 60.333 61.300 -0.027 0.000 1.067 815 I CB 1.085 39.066 38.000 -0.032 0.000 1.279 815 I HN 0.176 nan 8.210 nan 0.000 0.441 816 I N 4.511 124.993 120.570 -0.147 0.000 3.074 816 I HA 0.778 4.733 4.170 -0.358 0.000 0.310 816 I C -2.835 173.125 176.117 -0.262 0.000 1.153 816 I CA -2.757 58.411 61.300 -0.221 0.000 0.993 816 I CB 1.935 39.693 38.000 -0.403 0.000 1.237 816 I HN 0.213 nan 8.210 nan 0.000 0.443 817 P HA 0.010 nan 4.420 nan 0.000 0.269 817 P C 0.761 177.959 177.300 -0.170 0.000 1.209 817 P CA -0.172 62.792 63.100 -0.226 0.000 0.776 817 P CB 1.031 32.642 31.700 -0.149 0.000 0.876 818 V N 2.510 122.338 119.914 -0.144 0.000 2.407 818 V HA -0.178 3.727 4.120 -0.358 0.000 0.248 818 V C 1.320 177.361 176.094 -0.089 0.000 1.055 818 V CA 2.521 64.758 62.300 -0.104 0.000 1.049 818 V CB -0.894 30.877 31.823 -0.086 0.000 0.662 818 V HN 0.683 nan 8.190 nan 0.000 0.455 819 D N -0.964 119.382 120.400 -0.088 0.000 2.370 819 D HA 0.263 4.688 4.640 -0.358 0.000 0.230 819 D C 0.778 177.029 176.300 -0.081 0.000 1.143 819 D CA 0.794 54.750 54.000 -0.074 0.000 0.834 819 D CB -0.148 40.615 40.800 -0.062 0.000 0.944 819 D HN 0.716 nan 8.370 nan 0.000 0.504 820 G N 0.010 108.748 108.800 -0.103 0.000 2.846 820 G HA2 -0.188 3.557 3.960 -0.358 0.000 0.660 820 G HA3 -0.188 3.557 3.960 -0.358 0.000 0.660 820 G C -0.498 174.330 174.900 -0.120 0.000 1.464 820 G CA -0.190 44.837 45.100 -0.121 0.000 0.891 820 G HN 0.321 nan 8.290 nan 0.000 0.552 821 L N 0.485 121.624 121.223 -0.139 0.000 2.472 821 L HA 0.519 4.644 4.340 -0.358 0.000 0.256 821 L C 2.007 178.815 176.870 -0.104 0.000 1.111 821 L CA -1.172 53.599 54.840 -0.115 0.000 0.800 821 L CB 0.369 42.350 42.059 -0.129 0.000 1.286 821 L HN 0.544 nan 8.230 nan 0.000 0.479 822 K N 0.370 120.689 120.400 -0.134 0.000 2.009 822 K HA -0.098 4.008 4.320 -0.358 0.000 0.210 822 K C 0.101 176.654 176.600 -0.078 0.000 1.049 822 K CA 1.638 57.831 56.287 -0.157 0.000 0.929 822 K CB -0.554 31.709 32.500 -0.396 0.000 0.714 822 K HN 0.465 nan 8.250 nan 0.000 0.440 823 N N 1.442 120.130 118.700 -0.020 0.000 2.936 823 N HA 0.051 4.577 4.740 -0.358 0.000 0.243 823 N C 0.364 175.840 175.510 -0.057 0.000 1.149 823 N CA -0.120 52.899 53.050 -0.052 0.000 0.914 823 N CB 1.504 40.087 38.487 0.160 0.000 1.179 823 N HN 0.016 nan 8.380 nan 0.000 0.502 824 Q N 1.297 121.043 119.800 -0.090 0.000 2.369 824 Q HA 0.044 4.170 4.340 -0.358 0.000 0.206 824 Q C 1.349 177.346 176.000 -0.004 0.000 0.963 824 Q CA 1.529 57.317 55.803 -0.025 0.000 0.894 824 Q CB 0.220 28.924 28.738 -0.057 0.000 0.965 824 Q HN 0.394 nan 8.270 nan 0.000 0.475 825 K N -1.241 119.046 120.400 -0.187 0.000 2.296 825 K HA -0.030 4.076 4.320 -0.358 0.000 0.200 825 K C 0.875 177.418 176.600 -0.095 0.000 1.048 825 K CA 0.621 56.792 56.287 -0.194 0.000 0.966 825 K CB 0.095 32.401 32.500 -0.324 0.000 0.754 825 K HN 0.180 nan 8.250 nan 0.000 0.466 826 F N -0.631 119.361 119.950 0.070 0.000 2.335 826 F HA 0.003 4.315 4.527 -0.358 0.000 0.296 826 F C 1.823 177.646 175.800 0.037 0.000 1.091 826 F CA 0.130 58.152 58.000 0.037 0.000 1.399 826 F CB -0.706 38.315 39.000 0.034 0.000 1.067 826 F HN -0.006 nan 8.300 nan 0.000 0.520 827 F N 1.345 121.372 119.950 0.127 0.000 2.163 827 F HA -0.141 4.171 4.527 -0.359 0.000 0.297 827 F C 2.018 177.829 175.800 0.017 0.000 1.094 827 F CA 1.536 59.578 58.000 0.070 0.000 1.290 827 F CB -0.315 38.732 39.000 0.079 0.000 1.017 827 F HN -0.172 nan 8.300 nan 0.000 0.483 828 D N 0.486 120.971 120.400 0.141 0.000 2.144 828 D HA -0.211 4.215 4.640 -0.358 0.000 0.200 828 D C 2.175 178.428 176.300 -0.079 0.000 0.978 828 D CA 1.436 55.452 54.000 0.027 0.000 0.833 828 D CB -0.512 40.343 40.800 0.092 0.000 0.961 828 D HN 0.596 nan 8.370 nan 0.000 0.470 829 E N 0.819 121.000 120.200 -0.031 0.000 2.015 829 E HA -0.183 3.952 4.350 -0.358 0.000 0.191 829 E C 2.211 178.739 176.600 -0.121 0.000 0.991 829 E CA 0.585 56.965 56.400 -0.033 0.000 0.802 829 E CB -0.325 29.408 29.700 0.055 0.000 0.759 829 E HN 0.069 nan 8.360 nan 0.000 0.447 830 L N 1.966 123.078 121.223 -0.185 0.000 1.990 830 L HA -0.201 3.925 4.340 -0.358 0.000 0.213 830 L C 2.867 179.441 176.870 -0.493 0.000 1.072 830 L CA 2.266 56.907 54.840 -0.332 0.000 0.755 830 L CB -0.845 40.946 42.059 -0.448 0.000 0.889 830 L HN 0.177 nan 8.230 nan 0.000 0.432 831 R N -1.039 119.055 120.500 -0.676 0.000 2.073 831 R HA -0.208 3.917 4.340 -0.358 0.000 0.234 831 R C 2.399 178.578 176.300 -0.202 0.000 1.134 831 R CA 1.986 57.742 56.100 -0.573 0.000 0.952 831 R CB -0.392 29.510 30.300 -0.663 0.000 0.850 831 R HN 0.459 nan 8.270 nan 0.000 0.433 832 M N 0.646 120.154 119.600 -0.154 0.000 2.108 832 M HA -0.214 4.052 4.480 -0.358 0.000 0.261 832 M C 1.319 177.582 176.300 -0.061 0.000 1.066 832 M CA 2.122 57.387 55.300 -0.058 0.000 1.107 832 M CB -0.258 32.310 32.600 -0.053 0.000 1.356 832 M HN 0.298 nan 8.290 nan 0.000 0.406 833 N N -1.046 117.589 118.700 -0.107 0.000 2.120 833 N HA -0.197 4.328 4.740 -0.358 0.000 0.188 833 N C 1.469 176.829 175.510 -0.249 0.000 1.024 833 N CA 1.621 54.564 53.050 -0.178 0.000 0.852 833 N CB -0.251 38.116 38.487 -0.200 0.000 1.003 833 N HN 0.399 nan 8.380 nan 0.000 0.424 834 Y N 0.989 121.122 120.300 -0.279 0.000 2.333 834 Y HA -0.061 4.274 4.550 -0.359 0.000 0.290 834 Y C 1.987 177.860 175.900 -0.044 0.000 1.144 834 Y CA 0.668 58.653 58.100 -0.192 0.000 1.228 834 Y CB -0.023 38.365 38.460 -0.120 0.000 0.985 834 Y HN 0.100 nan 8.280 nan 0.000 0.542 835 I N -0.410 120.241 120.570 0.134 0.000 2.353 835 I HA -0.256 3.700 4.170 -0.358 0.000 0.248 835 I C 2.030 178.219 176.117 0.119 0.000 1.119 835 I CA 1.010 62.438 61.300 0.213 0.000 1.417 835 I CB -0.190 37.972 38.000 0.271 0.000 1.078 835 I HN 0.071 nan 8.210 nan 0.000 0.421 836 K N 0.565 120.956 120.400 -0.015 0.000 2.148 836 K HA -0.100 4.005 4.320 -0.358 0.000 0.204 836 K C 1.872 178.402 176.600 -0.116 0.000 1.050 836 K CA 1.008 57.245 56.287 -0.083 0.000 0.942 836 K CB -0.233 32.192 32.500 -0.125 0.000 0.724 836 K HN 0.300 nan 8.250 nan 0.000 0.446 837 E N 0.884 120.958 120.200 -0.210 0.000 2.152 837 E HA -0.111 4.024 4.350 -0.358 0.000 0.192 837 E C 2.012 178.613 176.600 0.002 0.000 0.983 837 E CA 0.362 56.616 56.400 -0.244 0.000 0.818 837 E CB -0.222 29.025 29.700 -0.755 0.000 0.758 837 E HN 0.109 nan 8.360 nan 0.000 0.467 838 L N 1.836 123.113 121.223 0.090 0.000 1.994 838 L HA -0.174 3.951 4.340 -0.358 0.000 0.208 838 L C 1.905 178.902 176.870 0.212 0.000 1.071 838 L CA 2.164 57.120 54.840 0.193 0.000 0.745 838 L CB -0.696 41.510 42.059 0.245 0.000 0.892 838 L HN -0.054 nan 8.230 nan 0.000 0.431 839 D N -1.027 119.493 120.400 0.201 0.000 2.178 839 D HA -0.218 4.207 4.640 -0.358 0.000 0.201 839 D C 2.293 178.609 176.300 0.028 0.000 0.980 839 D CA 0.794 54.838 54.000 0.073 0.000 0.842 839 D CB -0.128 40.532 40.800 -0.233 0.000 0.948 839 D HN 0.162 nan 8.370 nan 0.000 0.472 840 R N 0.462 120.968 120.500 0.011 0.000 2.081 840 R HA -0.107 4.018 4.340 -0.358 0.000 0.235 840 R C 2.214 178.541 176.300 0.045 0.000 1.131 840 R CA 1.267 57.370 56.100 0.004 0.000 0.960 840 R CB -0.618 29.666 30.300 -0.026 0.000 0.856 840 R HN 0.455 nan 8.270 nan 0.000 0.436 841 I N -0.992 119.628 120.570 0.082 0.000 3.444 841 I HA 0.000 3.955 4.170 -0.358 0.000 0.287 841 I C 1.488 177.666 176.117 0.101 0.000 1.302 841 I CA 0.815 62.174 61.300 0.099 0.000 1.368 841 I CB -0.006 38.069 38.000 0.126 0.000 1.048 841 I HN 0.072 nan 8.210 nan 0.000 0.487 842 I N -0.089 120.543 120.570 0.103 0.000 3.300 842 I HA 0.415 4.371 4.170 -0.358 0.000 0.279 842 I C 1.651 177.814 176.117 0.077 0.000 1.172 842 I CA 0.059 61.424 61.300 0.108 0.000 1.431 842 I CB -0.746 37.346 38.000 0.154 0.000 1.240 842 I HN 0.111 nan 8.210 nan 0.000 0.453 843 A N 2.185 125.037 122.820 0.054 0.000 2.770 843 A HA 0.363 4.468 4.320 -0.358 0.000 0.292 843 A C 0.523 178.124 177.584 0.029 0.000 1.604 843 A CA 0.413 52.466 52.037 0.028 0.000 1.271 843 A CB -1.369 17.629 19.000 -0.004 0.000 1.075 843 A HN 0.823 nan 8.150 nan 0.000 0.573 844 C N -0.824 118.499 119.300 0.037 0.000 3.270 844 C HA 0.666 4.912 4.460 -0.358 0.000 0.292 844 C C 1.615 176.629 174.990 0.039 0.000 5.458 844 C CA 0.854 59.893 59.018 0.035 0.000 1.424 844 C CB 0.424 28.187 27.740 0.040 0.000 6.016 844 C HN 0.835 nan 8.230 nan 0.000 0.418 845 K N 0.327 120.754 120.400 0.045 0.000 2.361 845 K HA 0.643 4.748 4.320 -0.358 0.000 0.194 845 K C 1.757 178.391 176.600 0.057 0.000 1.032 845 K CA 1.307 57.622 56.287 0.046 0.000 1.048 845 K CB -0.589 31.937 32.500 0.044 0.000 0.842 845 K HN 1.362 nan 8.250 nan 0.000 0.526 846 R N 1.028 121.568 120.500 0.065 0.000 3.081 846 R HA 0.575 4.701 4.340 -0.358 0.000 0.280 846 R C 0.575 176.925 176.300 0.083 0.000 1.372 846 R CA 0.760 56.908 56.100 0.080 0.000 1.242 846 R CB -1.518 28.836 30.300 0.091 0.000 1.316 846 R HN 1.123 nan 8.270 nan 0.000 0.585 847 K N -2.603 117.839 120.400 0.071 0.000 3.423 847 K HA 0.634 4.739 4.320 -0.358 0.000 0.374 847 K C -0.481 176.151 176.600 0.053 0.000 1.110 847 K CA 0.399 56.727 56.287 0.069 0.000 0.868 847 K CB -1.000 31.547 32.500 0.077 0.000 1.445 847 K HN 1.681 nan 8.250 nan 0.000 0.454 848 N N -1.884 116.844 118.700 0.047 0.000 3.340 848 N HA 0.906 5.431 4.740 -0.358 0.000 0.361 848 N C -0.306 175.223 175.510 0.032 0.000 1.362 848 N CA 1.172 54.243 53.050 0.036 0.000 0.857 848 N CB -0.203 38.305 38.487 0.034 0.000 2.069 848 N HN 1.670 nan 8.380 nan 0.000 0.421 849 P HA -0.271 nan 4.420 nan 0.000 0.255 849 P C 1.360 178.673 177.300 0.022 0.000 0.776 849 P CA 5.099 68.212 63.100 0.021 0.000 1.093 849 P CB -1.270 30.442 31.700 0.021 0.000 0.807 850 T N -3.212 111.356 114.554 0.024 0.000 3.092 850 T HA 0.488 4.623 4.350 -0.358 0.000 0.258 850 T C 1.997 176.719 174.700 0.036 0.000 1.031 850 T CA 1.590 63.705 62.100 0.024 0.000 0.925 850 T CB -0.240 68.638 68.868 0.018 0.000 1.036 850 T HN 0.496 nan 8.240 nan 0.000 0.544 851 S N -0.200 115.526 115.700 0.044 0.000 2.329 851 S HA -0.111 4.145 4.470 -0.358 0.000 0.215 851 S C 2.354 177.000 174.600 0.077 0.000 1.031 851 S CA 1.347 59.584 58.200 0.060 0.000 0.985 851 S CB -0.907 62.329 63.200 0.061 0.000 0.917 851 S HN 0.685 nan 8.310 nan 0.000 0.441 852 C N 1.177 120.518 119.300 0.068 0.000 2.344 852 C HA -0.182 4.063 4.460 -0.358 0.000 0.267 852 C C 3.131 178.184 174.990 0.105 0.000 1.124 852 C CA 1.785 60.848 59.018 0.074 0.000 1.819 852 C CB -1.799 25.963 27.740 0.037 0.000 2.098 852 C HN 0.675 nan 8.230 nan 0.000 0.442 853 S N -1.202 114.550 115.700 0.087 0.000 2.357 853 S HA -0.126 4.129 4.470 -0.358 0.000 0.221 853 S C 2.039 176.744 174.600 0.175 0.000 1.031 853 S CA 1.029 59.299 58.200 0.116 0.000 0.982 853 S CB -0.393 62.848 63.200 0.067 0.000 0.853 853 S HN 0.611 nan 8.310 nan 0.000 0.458 854 R N 1.135 121.711 120.500 0.127 0.000 2.075 854 R HA -0.030 4.095 4.340 -0.358 0.000 0.232 854 R C 2.348 178.760 176.300 0.187 0.000 1.126 854 R CA 1.282 57.464 56.100 0.136 0.000 0.963 854 R CB -0.219 30.128 30.300 0.078 0.000 0.858 854 R HN 0.108 nan 8.270 nan 0.000 0.435 855 R N -0.069 120.530 120.500 0.166 0.000 2.096 855 R HA -0.137 3.988 4.340 -0.358 0.000 0.235 855 R C 1.927 178.337 176.300 0.183 0.000 1.127 855 R CA 1.652 57.848 56.100 0.160 0.000 0.968 855 R CB -0.827 29.562 30.300 0.147 0.000 0.861 855 R HN 0.281 nan 8.270 nan 0.000 0.440 856 F N -0.784 119.211 119.950 0.075 0.000 2.367 856 F HA -0.026 4.287 4.527 -0.356 0.000 0.298 856 F C 1.713 177.549 175.800 0.061 0.000 1.094 856 F CA 0.844 58.865 58.000 0.035 0.000 1.409 856 F CB -0.272 38.737 39.000 0.015 0.000 1.064 856 F HN 0.113 nan 8.300 nan 0.000 0.528 857 Y N 1.451 121.821 120.300 0.117 0.000 2.220 857 Y HA -0.226 4.104 4.550 -0.366 0.000 0.291 857 Y C 2.564 178.442 175.900 -0.036 0.000 1.129 857 Y CA 2.096 60.246 58.100 0.084 0.000 1.161 857 Y CB -0.549 37.980 38.460 0.115 0.000 0.997 857 Y HN 0.298 nan 8.280 nan 0.000 0.522 858 Q N -0.447 119.409 119.800 0.094 0.000 2.230 858 Q HA -0.116 4.009 4.340 -0.358 0.000 0.202 858 Q C 1.964 177.906 176.000 -0.097 0.000 0.963 858 Q CA 1.609 57.409 55.803 -0.005 0.000 0.866 858 Q CB -0.474 28.319 28.738 0.091 0.000 0.931 858 Q HN 0.504 nan 8.270 nan 0.000 0.452 859 L N 1.608 122.751 121.223 -0.132 0.000 2.131 859 L HA -0.072 4.053 4.340 -0.358 0.000 0.206 859 L C 2.639 179.348 176.870 -0.269 0.000 1.087 859 L CA 1.675 56.423 54.840 -0.152 0.000 0.767 859 L CB -0.673 41.304 42.059 -0.137 0.000 0.917 859 L HN 0.433 nan 8.230 nan 0.000 0.441 860 T N -3.265 110.998 114.554 -0.486 0.000 2.995 860 T HA -0.149 3.986 4.350 -0.358 0.000 0.269 860 T C 1.802 176.432 174.700 -0.118 0.000 1.091 860 T CA 0.763 62.543 62.100 -0.534 0.000 1.128 860 T CB 0.017 68.272 68.868 -1.022 0.000 0.891 860 T HN 0.007 nan 8.240 nan 0.000 0.492 861 K N 0.698 120.943 120.400 -0.259 0.000 2.137 861 K HA 0.271 4.376 4.320 -0.358 0.000 0.202 861 K C 1.980 178.522 176.600 -0.096 0.000 1.052 861 K CA 0.461 56.566 56.287 -0.303 0.000 0.961 861 K CB -0.569 31.609 32.500 -0.537 0.000 0.741 861 K HN 0.326 nan 8.250 nan 0.000 0.452 862 L N 0.380 121.559 121.223 -0.074 0.000 2.156 862 L HA 0.012 4.137 4.340 -0.358 0.000 0.208 862 L C 1.591 178.476 176.870 0.025 0.000 1.095 862 L CA 1.506 56.339 54.840 -0.011 0.000 0.770 862 L CB -0.239 41.816 42.059 -0.007 0.000 0.914 862 L HN 0.183 nan 8.230 nan 0.000 0.439 863 L N -0.641 120.584 121.223 0.004 0.000 2.056 863 L HA -0.166 3.959 4.340 -0.358 0.000 0.207 863 L C 2.151 179.044 176.870 0.038 0.000 1.078 863 L CA 1.234 56.064 54.840 -0.017 0.000 0.749 863 L CB -0.741 41.326 42.059 0.013 0.000 0.901 863 L HN 0.271 nan 8.230 nan 0.000 0.433 864 D N -0.283 120.198 120.400 0.136 0.000 2.178 864 D HA -0.158 4.267 4.640 -0.358 0.000 0.201 864 D C 2.350 178.758 176.300 0.179 0.000 0.980 864 D CA 1.573 55.700 54.000 0.211 0.000 0.842 864 D CB -0.067 40.952 40.800 0.366 0.000 0.948 864 D HN 0.321 nan 8.370 nan 0.000 0.472 865 S N 0.142 115.912 115.700 0.117 0.000 2.419 865 S HA -0.157 4.098 4.470 -0.358 0.000 0.233 865 S C 2.155 176.810 174.600 0.092 0.000 1.016 865 S CA 1.132 59.394 58.200 0.104 0.000 0.974 865 S CB -0.676 62.576 63.200 0.087 0.000 0.786 865 S HN 0.241 nan 8.310 nan 0.000 0.492 866 V N 0.751 120.706 119.914 0.069 0.000 2.809 866 V HA -0.079 3.826 4.120 -0.358 0.000 0.256 866 V C 2.317 178.425 176.094 0.024 0.000 1.080 866 V CA 1.471 63.807 62.300 0.060 0.000 1.102 866 V CB -0.650 31.218 31.823 0.074 0.000 0.705 866 V HN 0.357 nan 8.190 nan 0.000 0.475 867 Q N 0.695 120.507 119.800 0.019 0.000 2.046 867 Q HA -0.061 4.064 4.340 -0.358 0.000 0.200 867 Q C 0.463 176.507 176.000 0.074 0.000 0.975 867 Q CA 2.436 58.240 55.803 0.002 0.000 0.836 867 Q CB -1.880 26.784 28.738 -0.123 0.000 0.896 867 Q HN 0.574 nan 8.270 nan 0.000 0.428 868 P HA -0.065 nan 4.420 nan 0.000 0.219 868 P C 1.380 178.717 177.300 0.062 0.000 1.150 868 P CA 0.969 64.134 63.100 0.109 0.000 0.814 868 P CB -0.113 31.649 31.700 0.103 0.000 0.787 869 I N -0.751 119.845 120.570 0.043 0.000 2.252 869 I HA -0.212 3.743 4.170 -0.358 0.000 0.245 869 I C 2.299 178.394 176.117 -0.035 0.000 1.102 869 I CA 1.348 62.657 61.300 0.016 0.000 1.385 869 I CB -0.811 37.203 38.000 0.024 0.000 1.064 869 I HN -0.086 nan 8.210 nan 0.000 0.414 870 A N 0.906 123.684 122.820 -0.071 0.000 1.898 870 A HA -0.230 3.875 4.320 -0.358 0.000 0.216 870 A C 2.454 179.878 177.584 -0.266 0.000 1.181 870 A CA 1.655 53.550 52.037 -0.236 0.000 0.620 870 A CB -0.634 18.233 19.000 -0.222 0.000 0.819 870 A HN 0.332 nan 8.150 nan 0.000 0.442 871 R N -0.298 120.208 120.500 0.010 0.000 2.091 871 R HA -0.180 3.946 4.340 -0.358 0.000 0.238 871 R C 2.130 178.499 176.300 0.115 0.000 1.136 871 R CA 1.833 58.028 56.100 0.159 0.000 0.959 871 R CB -0.315 30.065 30.300 0.135 0.000 0.856 871 R HN 0.683 nan 8.270 nan 0.000 0.437 872 E N 0.113 120.357 120.200 0.073 0.000 2.118 872 E HA -0.195 3.940 4.350 -0.358 0.000 0.195 872 E C 1.973 178.655 176.600 0.137 0.000 0.992 872 E CA 1.323 57.786 56.400 0.105 0.000 0.804 872 E CB 0.005 29.753 29.700 0.081 0.000 0.741 872 E HN 0.391 nan 8.360 nan 0.000 0.458 873 L N -0.816 120.430 121.223 0.038 0.000 2.179 873 L HA -0.116 4.010 4.340 -0.358 0.000 0.208 873 L C 2.155 179.110 176.870 0.141 0.000 1.096 873 L CA 0.907 55.774 54.840 0.045 0.000 0.779 873 L CB -0.371 41.625 42.059 -0.106 0.000 0.922 873 L HN 0.199 nan 8.230 nan 0.000 0.443 874 H N -1.006 118.124 119.070 0.099 0.000 2.321 874 H HA -0.170 4.172 4.556 -0.357 0.000 0.300 874 H C 2.364 177.812 175.328 0.201 0.000 1.087 874 H CA 1.146 57.257 56.048 0.105 0.000 1.319 874 H CB 0.223 29.993 29.762 0.013 0.000 1.379 874 H HN 0.213 nan 8.280 nan 0.000 0.501 875 Q N -0.026 119.960 119.800 0.310 0.000 2.079 875 Q HA -0.147 3.978 4.340 -0.358 0.000 0.200 875 Q C 2.175 178.376 176.000 0.336 0.000 0.974 875 Q CA 1.119 57.085 55.803 0.272 0.000 0.840 875 Q CB -0.319 28.530 28.738 0.185 0.000 0.898 875 Q HN 0.406 nan 8.270 nan 0.000 0.430 876 F N 0.798 120.868 119.950 0.201 0.000 2.075 876 F HA -0.227 4.086 4.527 -0.356 0.000 0.297 876 F C 2.590 178.537 175.800 0.245 0.000 1.113 876 F CA 2.004 60.123 58.000 0.199 0.000 1.218 876 F CB -0.665 38.433 39.000 0.163 0.000 0.984 876 F HN 0.018 nan 8.300 nan 0.000 0.472 877 T N -0.119 114.801 114.554 0.611 0.000 2.720 877 T HA -0.260 3.875 4.350 -0.358 0.000 0.268 877 T C 1.862 176.771 174.700 0.347 0.000 1.037 877 T CA 1.712 64.150 62.100 0.562 0.000 1.144 877 T CB -0.772 68.436 68.868 0.567 0.000 0.864 877 T HN 0.339 nan 8.240 nan 0.000 0.444 878 F N 2.128 122.188 119.950 0.182 0.000 2.069 878 F HA -0.115 4.197 4.527 -0.358 0.000 0.298 878 F C 2.040 177.836 175.800 -0.008 0.000 1.113 878 F CA 1.956 59.994 58.000 0.063 0.000 1.214 878 F CB -0.471 38.572 39.000 0.071 0.000 0.978 878 F HN 0.153 nan 8.300 nan 0.000 0.474 879 D N 0.463 120.868 120.400 0.008 0.000 2.117 879 D HA -0.179 4.246 4.640 -0.358 0.000 0.197 879 D C 2.272 178.449 176.300 -0.206 0.000 0.987 879 D CA 1.275 55.190 54.000 -0.141 0.000 0.829 879 D CB -0.712 40.055 40.800 -0.056 0.000 0.961 879 D HN 0.297 nan 8.370 nan 0.000 0.460 880 L N 0.695 121.844 121.223 -0.123 0.000 2.046 880 L HA -0.114 4.012 4.340 -0.358 0.000 0.208 880 L C 2.159 179.016 176.870 -0.022 0.000 1.077 880 L CA 1.252 56.115 54.840 0.038 0.000 0.747 880 L CB -0.810 41.442 42.059 0.322 0.000 0.896 880 L HN 0.022 nan 8.230 nan 0.000 0.432 881 L N -1.049 119.955 121.223 -0.365 0.000 2.083 881 L HA -0.176 3.950 4.340 -0.358 0.000 0.209 881 L C 2.280 178.877 176.870 -0.455 0.000 1.083 881 L CA 1.528 55.900 54.840 -0.780 0.000 0.752 881 L CB -0.498 40.976 42.059 -0.974 0.000 0.899 881 L HN 0.201 nan 8.230 nan 0.000 0.433 882 I N 0.518 120.806 120.570 -0.469 0.000 2.226 882 I HA -0.236 3.719 4.170 -0.358 0.000 0.245 882 I C 1.986 178.002 176.117 -0.169 0.000 1.100 882 I CA 1.626 62.712 61.300 -0.357 0.000 1.374 882 I CB -1.191 36.541 38.000 -0.445 0.000 1.057 882 I HN 0.514 nan 8.210 nan 0.000 0.413 883 K N 0.463 120.793 120.400 -0.117 0.000 2.498 883 K HA 0.190 4.295 4.320 -0.358 0.000 0.207 883 K C 1.469 178.105 176.600 0.060 0.000 1.033 883 K CA 0.329 56.606 56.287 -0.017 0.000 1.138 883 K CB 0.011 32.496 32.500 -0.024 0.000 0.860 883 K HN 0.135 nan 8.250 nan 0.000 0.490 884 S N 0.827 116.574 115.700 0.078 0.000 2.370 884 S HA -0.297 3.959 4.470 -0.358 0.000 0.226 884 S C 1.999 176.705 174.600 0.177 0.000 1.033 884 S CA 1.521 59.839 58.200 0.197 0.000 1.011 884 S CB -0.757 62.602 63.200 0.265 0.000 0.852 884 S HN 0.742 nan 8.310 nan 0.000 0.457 885 H N 0.756 119.857 119.070 0.053 0.000 2.518 885 H HA 0.192 4.534 4.556 -0.358 0.000 0.289 885 H C 1.699 177.051 175.328 0.040 0.000 1.051 885 H CA 1.538 57.611 56.048 0.042 0.000 1.280 885 H CB -0.241 29.531 29.762 0.017 0.000 1.380 885 H HN 0.437 nan 8.280 nan 0.000 0.566 886 M N -0.568 119.017 119.600 -0.025 0.000 2.534 886 M HA 0.056 4.321 4.480 -0.358 0.000 0.263 886 M C 1.482 177.766 176.300 -0.027 0.000 1.152 886 M CA 0.466 55.719 55.300 -0.078 0.000 1.145 886 M CB 0.991 33.592 32.600 0.002 0.000 1.333 886 M HN 0.287 nan 8.290 nan 0.000 0.477 887 V N -4.358 115.588 119.914 0.053 0.000 3.647 887 V HA 0.289 4.195 4.120 -0.358 0.000 0.279 887 V C 0.735 176.907 176.094 0.130 0.000 1.314 887 V CA 0.007 62.382 62.300 0.125 0.000 1.125 887 V CB -0.220 31.765 31.823 0.270 0.000 0.907 887 V HN 0.452 nan 8.190 nan 0.000 0.434 888 S N -0.804 114.930 115.700 0.057 0.000 3.476 888 S HA -0.139 4.116 4.470 -0.358 0.000 0.309 888 S C 0.276 174.904 174.600 0.047 0.000 1.222 888 S CA 0.795 59.017 58.200 0.037 0.000 0.922 888 S CB -1.684 61.530 63.200 0.024 0.000 1.023 888 S HN 0.693 nan 8.310 nan 0.000 0.591 889 V N 1.750 121.710 119.914 0.076 0.000 2.439 889 V HA 0.542 4.448 4.120 -0.358 0.000 0.282 889 V C 0.219 176.353 176.094 0.066 0.000 1.039 889 V CA -0.551 61.751 62.300 0.002 0.000 0.913 889 V CB 1.809 33.616 31.823 -0.027 0.000 0.983 889 V HN 0.245 nan 8.190 nan 0.000 0.460 890 D N 2.576 122.968 120.400 -0.014 0.000 2.481 890 D HA 0.503 4.929 4.640 -0.358 0.000 0.244 890 D C -1.137 175.154 176.300 -0.016 0.000 1.057 890 D CA -0.300 53.757 54.000 0.095 0.000 0.848 890 D CB 1.937 42.795 40.800 0.096 0.000 1.388 890 D HN 0.234 nan 8.370 nan 0.000 0.475 891 F N 2.180 122.131 119.950 0.002 0.000 2.420 891 F HA 0.388 4.699 4.527 -0.358 0.000 0.342 891 F C -1.547 174.247 175.800 -0.010 0.000 1.113 891 F CA -1.848 56.151 58.000 -0.002 0.000 1.059 891 F CB 1.002 40.008 39.000 0.011 0.000 1.128 891 F HN 0.027 nan 8.300 nan 0.000 0.475 892 P HA 0.026 nan 4.420 nan 0.000 0.271 892 P C 1.030 178.366 177.300 0.061 0.000 1.244 892 P CA -0.264 62.864 63.100 0.048 0.000 0.793 892 P CB 0.689 32.388 31.700 -0.002 0.000 0.984 893 E N 0.643 120.861 120.200 0.030 0.000 2.055 893 E HA -0.280 3.855 4.350 -0.358 0.000 0.209 893 E C 1.513 178.116 176.600 0.006 0.000 1.036 893 E CA 1.943 58.354 56.400 0.019 0.000 0.849 893 E CB -0.247 29.456 29.700 0.005 0.000 0.767 893 E HN 0.241 nan 8.360 nan 0.000 0.461 894 M N -0.325 119.262 119.600 -0.023 0.000 2.213 894 M HA -0.153 4.112 4.480 -0.358 0.000 0.263 894 M C 2.316 178.572 176.300 -0.074 0.000 1.062 894 M CA 1.151 56.416 55.300 -0.058 0.000 1.105 894 M CB -0.845 31.698 32.600 -0.095 0.000 1.385 894 M HN 0.266 nan 8.290 nan 0.000 0.417 895 M N 0.183 119.755 119.600 -0.046 0.000 2.059 895 M HA -0.098 4.167 4.480 -0.358 0.000 0.259 895 M C 2.481 178.846 176.300 0.108 0.000 1.072 895 M CA 1.988 57.293 55.300 0.010 0.000 1.117 895 M CB -1.615 31.059 32.600 0.125 0.000 1.320 895 M HN 0.305 nan 8.290 nan 0.000 0.408 896 A N -0.266 122.625 122.820 0.118 0.000 1.908 896 A HA -0.218 3.888 4.320 -0.358 0.000 0.218 896 A C 2.181 179.776 177.584 0.018 0.000 1.181 896 A CA 2.070 54.121 52.037 0.024 0.000 0.627 896 A CB -0.866 18.145 19.000 0.018 0.000 0.818 896 A HN 0.628 nan 8.150 nan 0.000 0.445 897 E N -0.210 120.005 120.200 0.025 0.000 2.051 897 E HA -0.163 3.972 4.350 -0.358 0.000 0.192 897 E C 1.914 178.548 176.600 0.057 0.000 0.991 897 E CA 1.351 57.768 56.400 0.028 0.000 0.799 897 E CB -0.197 29.511 29.700 0.013 0.000 0.748 897 E HN 0.665 nan 8.360 nan 0.000 0.449 898 I N 0.804 121.407 120.570 0.056 0.000 2.546 898 I HA -0.202 3.753 4.170 -0.358 0.000 0.255 898 I C 2.218 178.478 176.117 0.238 0.000 1.163 898 I CA 0.614 61.987 61.300 0.122 0.000 1.457 898 I CB -0.060 37.970 38.000 0.050 0.000 1.092 898 I HN 0.188 nan 8.210 nan 0.000 0.434 899 I N 0.223 120.928 120.570 0.224 0.000 2.617 899 I HA -0.172 3.783 4.170 -0.358 0.000 0.256 899 I C 2.403 178.667 176.117 0.244 0.000 1.167 899 I CA 1.112 62.585 61.300 0.289 0.000 1.469 899 I CB -0.121 38.030 38.000 0.251 0.000 1.098 899 I HN 0.232 nan 8.210 nan 0.000 0.436 900 S N -0.837 114.952 115.700 0.149 0.000 2.503 900 S HA 0.113 4.368 4.470 -0.358 0.000 0.215 900 S C 1.565 176.246 174.600 0.135 0.000 1.003 900 S CA 0.003 58.292 58.200 0.149 0.000 0.910 900 S CB 0.195 63.427 63.200 0.053 0.000 0.790 900 S HN 0.177 nan 8.310 nan 0.000 0.514 901 V N 0.937 120.924 119.914 0.123 0.000 2.806 901 V HA 0.108 4.013 4.120 -0.358 0.000 0.239 901 V C 2.496 178.666 176.094 0.126 0.000 1.113 901 V CA 0.719 63.081 62.300 0.103 0.000 1.137 901 V CB -0.053 31.817 31.823 0.079 0.000 0.865 901 V HN 0.327 nan 8.190 nan 0.000 0.482 902 Q N -0.207 119.696 119.800 0.172 0.000 2.200 902 Q HA 0.062 4.187 4.340 -0.358 0.000 0.197 902 Q C 2.346 178.454 176.000 0.180 0.000 0.953 902 Q CA 1.092 57.038 55.803 0.238 0.000 0.851 902 Q CB -0.575 28.341 28.738 0.297 0.000 0.938 902 Q HN 0.456 nan 8.270 nan 0.000 0.488 903 V N 2.389 122.405 119.914 0.170 0.000 2.324 903 V HA -0.217 3.688 4.120 -0.358 0.000 0.250 903 V C -0.672 175.356 176.094 -0.109 0.000 1.060 903 V CA 2.140 64.452 62.300 0.020 0.000 1.042 903 V CB -1.722 30.207 31.823 0.178 0.000 0.650 903 V HN 0.201 nan 8.190 nan 0.000 0.450 904 P HA -0.153 nan 4.420 nan 0.000 0.215 904 P C 1.639 178.835 177.300 -0.173 0.000 1.153 904 P CA 1.406 64.383 63.100 -0.205 0.000 0.853 904 P CB -0.091 31.547 31.700 -0.103 0.000 0.788 905 K N -0.795 119.540 120.400 -0.110 0.000 2.160 905 K HA -0.143 3.962 4.320 -0.358 0.000 0.206 905 K C 1.996 178.463 176.600 -0.221 0.000 1.047 905 K CA 1.248 57.450 56.287 -0.141 0.000 0.930 905 K CB -0.579 31.853 32.500 -0.113 0.000 0.720 905 K HN 0.225 nan 8.250 nan 0.000 0.450 906 I N 0.795 121.210 120.570 -0.258 0.000 2.277 906 I HA -0.231 3.724 4.170 -0.358 0.000 0.243 906 I C 2.094 178.077 176.117 -0.224 0.000 1.094 906 I CA 1.038 62.160 61.300 -0.297 0.000 1.393 906 I CB -0.248 37.502 38.000 -0.415 0.000 1.078 906 I HN 0.089 nan 8.210 nan 0.000 0.417 907 L N 0.607 121.692 121.223 -0.230 0.000 2.191 907 L HA -0.138 3.987 4.340 -0.358 0.000 0.212 907 L C 2.374 179.142 176.870 -0.169 0.000 1.103 907 L CA 1.309 56.031 54.840 -0.197 0.000 0.769 907 L CB -0.596 41.294 42.059 -0.282 0.000 0.908 907 L HN 0.348 nan 8.230 nan 0.000 0.438 908 S N -1.201 114.397 115.700 -0.169 0.000 2.575 908 S HA 0.242 4.497 4.470 -0.358 0.000 0.215 908 S C 1.495 176.030 174.600 -0.107 0.000 0.966 908 S CA 0.274 58.397 58.200 -0.129 0.000 0.911 908 S CB 0.601 63.728 63.200 -0.121 0.000 0.780 908 S HN 0.517 nan 8.310 nan 0.000 0.514 909 G N 1.792 110.521 108.800 -0.118 0.000 2.176 909 G HA2 -0.301 3.444 3.960 -0.358 0.000 0.253 909 G HA3 -0.301 3.444 3.960 -0.358 0.000 0.253 909 G C 0.838 175.666 174.900 -0.119 0.000 0.979 909 G CA 0.456 45.494 45.100 -0.103 0.000 0.641 909 G HN 0.515 nan 8.290 nan 0.000 0.530 910 K N -0.439 119.877 120.400 -0.141 0.000 2.148 910 K HA 0.217 4.322 4.320 -0.358 0.000 0.204 910 K C 1.282 177.758 176.600 -0.206 0.000 1.050 910 K CA 1.561 57.758 56.287 -0.150 0.000 0.942 910 K CB 0.191 32.606 32.500 -0.142 0.000 0.724 910 K HN 0.940 nan 8.250 nan 0.000 0.446 911 V N 1.106 120.851 119.914 -0.282 0.000 2.588 911 V HA 0.455 4.361 4.120 -0.358 0.000 0.304 911 V C -1.234 174.693 176.094 -0.278 0.000 1.042 911 V CA -0.948 61.128 62.300 -0.374 0.000 0.877 911 V CB 1.771 33.131 31.823 -0.772 0.000 0.996 911 V HN 0.077 nan 8.190 nan 0.000 0.425 912 K N 6.100 126.375 120.400 -0.209 0.000 2.443 912 K HA 0.746 4.852 4.320 -0.358 0.000 0.251 912 K C -3.307 173.213 176.600 -0.133 0.000 0.972 912 K CA -2.120 54.087 56.287 -0.133 0.000 0.833 912 K CB 2.130 34.590 32.500 -0.067 0.000 1.317 912 K HN 0.497 nan 8.250 nan 0.000 0.441 913 P HA 0.322 nan 4.420 nan 0.000 0.276 913 P C -0.245 176.901 177.300 -0.256 0.000 1.244 913 P CA -0.417 62.534 63.100 -0.249 0.000 0.801 913 P CB 0.732 32.173 31.700 -0.432 0.000 1.006 914 I N 2.141 122.547 120.570 -0.273 0.000 2.315 914 I HA 0.248 4.204 4.170 -0.358 0.000 0.291 914 I C 0.056 175.948 176.117 -0.374 0.000 1.006 914 I CA -0.583 60.590 61.300 -0.212 0.000 1.265 914 I CB 0.215 38.126 38.000 -0.149 0.000 1.387 914 I HN 0.278 nan 8.210 nan 0.000 0.475 915 Y N 4.625 124.834 120.300 -0.151 0.000 2.420 915 Y HA 0.323 4.657 4.550 -0.360 0.000 0.334 915 Y C 0.459 176.248 175.900 -0.186 0.000 1.094 915 Y CA -0.431 57.597 58.100 -0.119 0.000 1.126 915 Y CB 1.397 39.852 38.460 -0.009 0.000 1.217 915 Y HN 0.401 nan 8.280 nan 0.000 0.462 916 F N -0.427 119.598 119.950 0.126 0.000 2.179 916 F HA -0.033 4.280 4.527 -0.358 0.000 0.292 916 F C 1.250 176.925 175.800 -0.208 0.000 1.089 916 F CA 1.006 58.958 58.000 -0.080 0.000 1.295 916 F CB 0.007 38.898 39.000 -0.181 0.000 1.041 916 F HN 0.470 nan 8.300 nan 0.000 0.487 917 H N 0.000 119.231 119.070 0.269 0.000 2.539 917 H HA 0.000 4.345 4.556 -0.351 0.000 0.296 917 H CA 0.000 56.131 56.048 0.138 0.000 1.023 917 H CB 0.000 29.795 29.762 0.055 0.000 1.292 917 H HN 0.000 nan 8.280 nan 0.000 0.496