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 2aqx_1_B DATA FIRST_RESID 651 DATA SEQUENCE VQWSPFVMSF KKKYPWIQLA GHAGSFKAAA NGRILKKHCE SEQRCLDRLM DATA SEQUENCE ADVLRPFVPA YHGDVVKDGE RYNQMDDLLA DFDSPCVMDC KMGVRTYLEE DATA SEQUENCE ELTKARKKPS LRKDMYQKMV EVDPEAPTEE EKAQRAVTKP RYMQWRETIS DATA SEQUENCE STATLGFRIE GIKKEDGSVN RDFKKTKTRE QVTEAFREFT KGNQNILIAY DATA SEQUENCE RDRLKAIRAT LEISPFFKCH EVIGSSLLFI HDKKEQAKVW MIDFGKTTPL DATA SEQUENCE PEGQTLQHDV PWQEGNREDG YLSGLDNLID ILTEMSQ 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 651 V HA 0.000 nan 4.120 nan 0.000 0.244 651 V C 0.000 175.985 176.094 -0.182 0.000 1.182 651 V CA 0.000 62.124 62.300 -0.293 0.000 1.235 651 V CB 0.000 31.523 31.823 -0.500 0.000 1.184 652 Q N 4.846 124.552 119.800 -0.157 0.000 2.311 652 Q HA 0.110 4.449 4.340 -0.001 0.000 0.203 652 Q C 0.991 177.059 176.000 0.113 0.000 0.954 652 Q CA 2.118 57.934 55.803 0.023 0.000 0.885 652 Q CB 0.257 29.088 28.738 0.156 0.000 0.963 652 Q HN 0.983 nan 8.270 nan 0.000 0.471 653 W N -3.051 118.223 121.300 -0.043 0.000 1.526 653 W HA 0.418 5.078 4.660 -0.001 0.000 0.218 653 W C -0.206 176.256 176.519 -0.094 0.000 0.797 653 W CA -0.314 56.995 57.345 -0.059 0.000 0.997 653 W CB 0.125 29.554 29.460 -0.051 0.000 0.926 653 W HN -0.175 nan 8.180 nan 0.000 0.483 654 S N 3.785 119.193 115.700 -0.487 0.000 2.718 654 S HA 0.406 4.875 4.470 -0.001 0.000 0.294 654 S C -0.798 173.587 174.600 -0.358 0.000 1.157 654 S CA -0.898 57.021 58.200 -0.469 0.000 1.121 654 S CB 1.300 63.967 63.200 -0.888 0.000 1.015 654 S HN -0.039 nan 8.310 nan 0.000 0.479 655 P HA 0.217 nan 4.420 nan 0.000 0.227 655 P C -0.163 177.118 177.300 -0.032 0.000 1.161 655 P CA 0.518 63.519 63.100 -0.166 0.000 0.788 655 P CB -0.111 31.533 31.700 -0.094 0.000 0.822 656 F N -3.425 116.498 119.950 -0.045 0.000 2.741 656 F HA 0.576 5.102 4.527 -0.001 0.000 0.313 656 F C -1.118 174.665 175.800 -0.028 0.000 1.153 656 F CA -1.780 56.199 58.000 -0.036 0.000 0.931 656 F CB 0.511 39.503 39.000 -0.013 0.000 1.335 656 F HN -0.458 nan 8.300 nan 0.000 0.460 657 V N 2.993 123.052 119.914 0.243 0.000 2.644 657 V HA 0.465 4.584 4.120 -0.001 0.000 0.295 657 V C 0.022 176.265 176.094 0.248 0.000 1.053 657 V CA -0.593 61.798 62.300 0.152 0.000 0.987 657 V CB 1.631 33.492 31.823 0.063 0.000 1.006 657 V HN 0.644 nan 8.190 nan 0.000 0.472 658 M N 2.971 122.677 119.600 0.176 0.000 2.436 658 M HA 0.504 4.983 4.480 -0.001 0.000 0.331 658 M C -0.385 175.938 176.300 0.038 0.000 1.135 658 M CA -0.012 55.388 55.300 0.166 0.000 0.987 658 M CB 1.631 34.358 32.600 0.211 0.000 1.687 658 M HN 0.639 nan 8.290 nan 0.000 0.445 659 S N 3.155 118.880 115.700 0.043 0.000 2.575 659 S HA 0.880 5.349 4.470 -0.001 0.000 0.278 659 S C -1.465 173.167 174.600 0.053 0.000 1.139 659 S CA -0.530 57.644 58.200 -0.043 0.000 0.954 659 S CB 1.021 64.217 63.200 -0.006 0.000 1.054 659 S HN 0.525 nan 8.310 nan 0.000 0.483 660 F N 1.082 121.052 119.950 0.034 0.000 2.686 660 F HA 0.685 5.211 4.527 -0.002 0.000 0.311 660 F C -1.117 174.698 175.800 0.025 0.000 1.128 660 F CA -1.308 56.708 58.000 0.026 0.000 0.946 660 F CB 0.690 39.707 39.000 0.028 0.000 1.336 660 F HN 0.317 nan 8.300 nan 0.000 0.457 661 K N 1.910 122.514 120.400 0.339 0.000 2.174 661 K HA 0.573 4.892 4.320 -0.001 0.000 0.275 661 K C -0.926 175.853 176.600 0.298 0.000 1.015 661 K CA -0.863 55.550 56.287 0.210 0.000 0.933 661 K CB 1.518 34.085 32.500 0.111 0.000 1.025 661 K HN 0.610 nan 8.250 nan 0.000 0.463 662 K N 1.807 122.329 120.400 0.203 0.000 2.400 662 K HA 0.407 4.726 4.320 -0.001 0.000 0.246 662 K C -0.925 175.745 176.600 0.118 0.000 0.995 662 K CA -0.975 55.429 56.287 0.195 0.000 0.840 662 K CB 2.069 34.706 32.500 0.228 0.000 1.293 662 K HN 0.359 nan 8.250 nan 0.000 0.445 663 K N 1.205 121.667 120.400 0.104 0.000 2.318 663 K HA 0.453 4.772 4.320 -0.001 0.000 0.249 663 K C -1.399 175.265 176.600 0.107 0.000 0.942 663 K CA -0.969 55.330 56.287 0.019 0.000 0.808 663 K CB 1.579 34.078 32.500 -0.001 0.000 1.189 663 K HN 0.528 nan 8.250 nan 0.000 0.428 664 Y N -1.563 118.783 120.300 0.077 0.000 2.534 664 Y HA 0.521 5.070 4.550 -0.001 0.000 0.345 664 Y C -2.844 173.114 175.900 0.096 0.000 1.031 664 Y CA -2.921 55.228 58.100 0.081 0.000 1.022 664 Y CB 0.134 38.645 38.460 0.086 0.000 1.292 664 Y HN 0.390 nan 8.280 nan 0.000 0.459 665 P HA 0.038 nan 4.420 nan 0.000 0.271 665 P C -0.928 176.554 177.300 0.305 0.000 1.220 665 P CA 0.111 63.319 63.100 0.182 0.000 0.768 665 P CB 0.708 32.488 31.700 0.133 0.000 0.848 666 W N 3.615 124.944 121.300 0.049 0.000 2.150 666 W HA 0.292 4.951 4.660 -0.002 0.000 0.341 666 W C -0.290 176.248 176.519 0.032 0.000 1.276 666 W CA -0.178 57.208 57.345 0.068 0.000 1.238 666 W CB 0.360 29.813 29.460 -0.012 0.000 1.128 666 W HN 0.246 nan 8.180 nan 0.000 0.581 667 I N 4.543 124.681 120.570 -0.721 0.000 2.382 667 I HA 0.157 4.326 4.170 -0.001 0.000 0.286 667 I C -0.342 175.108 176.117 -1.111 0.000 1.002 667 I CA -0.906 60.004 61.300 -0.650 0.000 1.135 667 I CB 1.527 39.241 38.000 -0.475 0.000 1.288 667 I HN 0.300 nan 8.210 nan 0.000 0.448 668 Q N 6.269 125.691 119.800 -0.630 0.000 2.394 668 Q HA 0.433 4.772 4.340 -0.001 0.000 0.259 668 Q C -0.359 175.501 176.000 -0.233 0.000 1.021 668 Q CA -0.451 55.049 55.803 -0.505 0.000 0.805 668 Q CB 1.562 30.226 28.738 -0.123 0.000 1.226 668 Q HN 0.761 nan 8.270 nan 0.000 0.476 669 L N 2.041 123.123 121.223 -0.235 0.000 2.051 669 L HA 0.314 4.653 4.340 -0.001 0.000 0.202 669 L C 1.053 177.903 176.870 -0.033 0.000 1.097 669 L CA 0.626 55.394 54.840 -0.120 0.000 0.762 669 L CB -0.416 41.554 42.059 -0.148 0.000 0.913 669 L HN 0.618 nan 8.230 nan 0.000 0.447 670 A N -0.806 122.001 122.820 -0.021 0.000 2.257 670 A HA 0.589 4.908 4.320 -0.001 0.000 0.290 670 A C 0.392 178.040 177.584 0.108 0.000 1.201 670 A CA 0.300 52.362 52.037 0.042 0.000 0.863 670 A CB 0.003 19.016 19.000 0.022 0.000 1.256 670 A HN 0.494 nan 8.150 nan 0.000 0.506 671 G N -1.723 107.146 108.800 0.115 0.000 2.710 671 G HA2 0.143 4.102 3.960 -0.001 0.000 0.668 671 G HA3 0.143 4.102 3.960 -0.001 0.000 0.668 671 G C -0.706 174.337 174.900 0.238 0.000 1.320 671 G CA -0.236 44.930 45.100 0.110 0.000 0.860 671 G HN 1.240 nan 8.290 nan 0.000 0.538 672 H N -0.196 118.965 119.070 0.151 0.000 2.544 672 H HA 0.733 5.288 4.556 -0.001 0.000 0.342 672 H C 1.138 176.558 175.328 0.153 0.000 1.185 672 H CA -0.037 56.085 56.048 0.124 0.000 1.264 672 H CB 1.020 30.835 29.762 0.088 0.000 1.607 672 H HN 1.214 nan 8.280 nan 0.000 0.550 673 A N 0.353 123.326 122.820 0.256 0.000 2.566 673 A HA 0.390 4.709 4.320 -0.001 0.000 0.245 673 A C 1.446 179.146 177.584 0.193 0.000 1.056 673 A CA 0.939 53.093 52.037 0.195 0.000 0.757 673 A CB -0.934 18.142 19.000 0.126 0.000 0.979 673 A HN 1.081 nan 8.150 nan 0.000 0.508 674 G N 1.486 110.404 108.800 0.196 0.000 2.213 674 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.236 674 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.236 674 G C 1.160 176.160 174.900 0.167 0.000 0.991 674 G CA 0.675 45.877 45.100 0.169 0.000 0.629 674 G HN 1.133 nan 8.290 nan 0.000 0.517 675 S N -0.499 115.302 115.700 0.168 0.000 2.481 675 S HA 0.385 4.854 4.470 -0.001 0.000 0.231 675 S C 0.416 174.885 174.600 -0.218 0.000 0.996 675 S CA 0.673 58.856 58.200 -0.027 0.000 0.942 675 S CB -0.026 63.140 63.200 -0.055 0.000 0.768 675 S HN 0.454 nan 8.310 nan 0.000 0.520 676 F N 0.301 120.343 119.950 0.154 0.000 2.588 676 F HA 0.610 5.136 4.527 -0.001 0.000 0.310 676 F C -0.193 175.555 175.800 -0.087 0.000 1.082 676 F CA -1.061 56.952 58.000 0.020 0.000 0.929 676 F CB 1.861 40.847 39.000 -0.024 0.000 1.254 676 F HN -0.347 nan 8.300 nan 0.000 0.455 677 K N 1.018 121.383 120.400 -0.058 0.000 2.477 677 K HA 0.789 5.108 4.320 -0.001 0.000 0.255 677 K C -1.008 175.414 176.600 -0.297 0.000 0.952 677 K CA -0.755 55.418 56.287 -0.189 0.000 0.826 677 K CB 2.158 34.483 32.500 -0.293 0.000 1.331 677 K HN 0.629 nan 8.250 nan 0.000 0.437 678 A N 1.144 123.804 122.820 -0.266 0.000 2.445 678 A HA 0.636 4.955 4.320 -0.001 0.000 0.242 678 A C -0.418 177.022 177.584 -0.239 0.000 1.075 678 A CA 0.554 52.425 52.037 -0.278 0.000 0.777 678 A CB 0.123 18.999 19.000 -0.207 0.000 1.013 678 A HN 0.699 nan 8.150 nan 0.000 0.493 679 A N 0.326 123.014 122.820 -0.219 0.000 2.552 679 A HA 0.860 5.179 4.320 -0.001 0.000 0.288 679 A C 0.189 177.686 177.584 -0.145 0.000 1.193 679 A CA -0.161 51.769 52.037 -0.177 0.000 0.713 679 A CB 0.446 19.338 19.000 -0.180 0.000 1.305 679 A HN 2.315 nan 8.150 nan 0.000 0.424 680 A N 0.097 122.842 122.820 -0.126 0.000 2.313 680 A HA 0.520 4.839 4.320 -0.001 0.000 0.261 680 A C 0.462 177.984 177.584 -0.104 0.000 1.090 680 A CA 0.191 52.167 52.037 -0.102 0.000 0.807 680 A CB -0.335 18.612 19.000 -0.089 0.000 1.055 680 A HN 1.495 nan 8.150 nan 0.000 0.492 681 N N -0.435 118.220 118.700 -0.074 0.000 2.740 681 N HA -0.218 4.521 4.740 -0.001 0.000 0.248 681 N C 0.775 176.256 175.510 -0.050 0.000 1.062 681 N CA 1.660 54.672 53.050 -0.063 0.000 0.704 681 N CB -1.705 36.728 38.487 -0.089 0.000 0.968 681 N HN 2.172 nan 8.380 nan 0.000 0.547 682 G N -0.763 108.026 108.800 -0.019 0.000 2.160 682 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.251 682 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.251 682 G C 0.143 175.037 174.900 -0.011 0.000 1.008 682 G CA 0.791 45.908 45.100 0.028 0.000 0.724 682 G HN 0.662 nan 8.290 nan 0.000 0.514 683 R N -1.383 119.070 120.500 -0.079 0.000 2.828 683 R HA 0.876 5.215 4.340 -0.001 0.000 0.264 683 R C -0.573 175.644 176.300 -0.139 0.000 1.022 683 R CA -0.935 55.106 56.100 -0.099 0.000 1.021 683 R CB 1.508 31.700 30.300 -0.180 0.000 1.163 683 R HN 0.168 nan 8.270 nan 0.000 0.494 684 I N 0.773 121.274 120.570 -0.116 0.000 2.894 684 I HA 0.333 4.502 4.170 -0.001 0.000 0.302 684 I C -1.458 174.613 176.117 -0.077 0.000 1.188 684 I CA -0.449 60.737 61.300 -0.191 0.000 1.014 684 I CB 2.345 40.182 38.000 -0.272 0.000 1.242 684 I HN 0.319 nan 8.210 nan 0.000 0.430 685 L N 5.292 126.445 121.223 -0.118 0.000 2.319 685 L HA 0.542 4.881 4.340 -0.001 0.000 0.281 685 L C -0.532 176.359 176.870 0.034 0.000 1.005 685 L CA -0.652 54.135 54.840 -0.089 0.000 0.828 685 L CB 1.487 43.272 42.059 -0.457 0.000 1.227 685 L HN 0.447 nan 8.230 nan 0.000 0.415 686 K N 3.399 123.844 120.400 0.074 0.000 2.159 686 K HA 0.369 4.688 4.320 -0.001 0.000 0.266 686 K C -0.363 176.242 176.600 0.008 0.000 0.975 686 K CA -0.776 55.335 56.287 -0.293 0.000 0.865 686 K CB 1.292 33.603 32.500 -0.315 0.000 1.087 686 K HN 0.373 nan 8.250 nan 0.000 0.446 687 K N 2.845 123.161 120.400 -0.141 0.000 2.511 687 K HA -0.109 4.210 4.320 -0.001 0.000 0.280 687 K C 0.130 176.644 176.600 -0.143 0.000 1.008 687 K CA 0.214 56.362 56.287 -0.231 0.000 1.050 687 K CB 0.166 32.518 32.500 -0.247 0.000 0.889 687 K HN 0.540 nan 8.250 nan 0.000 0.484 688 H N 2.343 121.286 119.070 -0.211 0.000 2.897 688 H HA 0.037 4.592 4.556 -0.001 0.000 0.347 688 H C -0.940 174.348 175.328 -0.066 0.000 1.068 688 H CA 0.347 56.345 56.048 -0.083 0.000 1.426 688 H CB 0.812 30.536 29.762 -0.063 0.000 1.410 688 H HN 0.643 nan 8.280 nan 0.000 0.597 689 C N 5.637 124.477 119.300 -0.767 0.000 2.716 689 C HA 0.108 4.568 4.460 -0.001 0.000 0.366 689 C C 1.358 175.989 174.990 -0.597 0.000 1.073 689 C CA -0.700 58.060 59.018 -0.429 0.000 1.260 689 C CB 0.568 28.181 27.740 -0.212 0.000 1.755 689 C HN 1.059 nan 8.230 nan 0.000 0.475 690 E N 2.573 122.618 120.200 -0.258 0.000 2.058 690 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 690 E C 2.042 178.615 176.600 -0.046 0.000 0.997 690 E CA 2.568 58.939 56.400 -0.048 0.000 0.801 690 E CB 0.195 29.959 29.700 0.106 0.000 0.746 690 E HN 0.905 nan 8.360 nan 0.000 0.450 691 S N -0.602 115.084 115.700 -0.022 0.000 2.474 691 S HA -0.132 4.338 4.470 -0.001 0.000 0.235 691 S C 1.994 176.602 174.600 0.013 0.000 0.997 691 S CA 1.084 59.299 58.200 0.025 0.000 0.949 691 S CB -0.172 63.062 63.200 0.057 0.000 0.766 691 S HN 0.413 nan 8.310 nan 0.000 0.517 692 E N 1.308 121.476 120.200 -0.054 0.000 2.076 692 E HA -0.152 4.197 4.350 -0.001 0.000 0.190 692 E C 2.287 178.793 176.600 -0.156 0.000 0.979 692 E CA 0.819 57.196 56.400 -0.037 0.000 0.807 692 E CB -0.295 29.379 29.700 -0.043 0.000 0.761 692 E HN 0.755 nan 8.360 nan 0.000 0.454 693 Q N 0.526 120.205 119.800 -0.201 0.000 2.084 693 Q HA -0.222 4.117 4.340 -0.001 0.000 0.202 693 Q C 2.142 178.044 176.000 -0.164 0.000 0.978 693 Q CA 1.587 57.263 55.803 -0.211 0.000 0.844 693 Q CB 0.020 28.788 28.738 0.049 0.000 0.898 693 Q HN 0.140 nan 8.270 nan 0.000 0.426 694 R N -0.545 119.924 120.500 -0.052 0.000 2.081 694 R HA -0.129 4.211 4.340 -0.001 0.000 0.235 694 R C 2.534 178.816 176.300 -0.030 0.000 1.131 694 R CA 1.700 57.803 56.100 0.005 0.000 0.960 694 R CB -0.496 29.847 30.300 0.071 0.000 0.856 694 R HN 0.373 nan 8.270 nan 0.000 0.436 695 C N 0.426 119.679 119.300 -0.078 0.000 2.432 695 C HA -0.064 4.395 4.460 -0.001 0.000 0.277 695 C C 2.506 177.182 174.990 -0.523 0.000 1.249 695 C CA 0.609 59.494 59.018 -0.222 0.000 1.725 695 C CB -0.838 26.759 27.740 -0.239 0.000 2.028 695 C HN 0.444 nan 8.230 nan 0.000 0.477 696 L N 0.475 121.387 121.223 -0.519 0.000 2.141 696 L HA -0.123 4.216 4.340 -0.001 0.000 0.209 696 L C 2.252 178.886 176.870 -0.393 0.000 1.094 696 L CA 1.282 55.751 54.840 -0.619 0.000 0.763 696 L CB -0.668 40.750 42.059 -1.069 0.000 0.908 696 L HN 0.341 nan 8.230 nan 0.000 0.437 697 D N -0.134 120.111 120.400 -0.258 0.000 2.097 697 D HA -0.130 4.509 4.640 -0.001 0.000 0.197 697 D C 2.374 178.634 176.300 -0.068 0.000 0.984 697 D CA 0.939 54.920 54.000 -0.031 0.000 0.826 697 D CB -0.118 40.711 40.800 0.048 0.000 0.973 697 D HN 0.135 nan 8.370 nan 0.000 0.460 698 R N 0.277 120.722 120.500 -0.092 0.000 2.096 698 R HA -0.034 4.305 4.340 -0.001 0.000 0.235 698 R C 2.535 178.701 176.300 -0.224 0.000 1.127 698 R CA 0.426 56.504 56.100 -0.037 0.000 0.968 698 R CB -0.674 29.759 30.300 0.221 0.000 0.861 698 R HN 0.283 nan 8.270 nan 0.000 0.440 699 L N 0.162 121.073 121.223 -0.520 0.000 2.217 699 L HA -0.086 4.253 4.340 -0.001 0.000 0.211 699 L C 2.397 179.093 176.870 -0.290 0.000 1.107 699 L CA 0.567 55.048 54.840 -0.598 0.000 0.783 699 L CB -0.228 41.328 42.059 -0.838 0.000 0.919 699 L HN 0.087 nan 8.230 nan 0.000 0.442 700 M N -0.785 118.703 119.600 -0.187 0.000 2.267 700 M HA -0.146 4.333 4.480 -0.001 0.000 0.263 700 M C 2.141 178.395 176.300 -0.075 0.000 1.063 700 M CA 1.509 56.753 55.300 -0.094 0.000 1.090 700 M CB -1.111 31.473 32.600 -0.027 0.000 1.392 700 M HN 0.280 nan 8.290 nan 0.000 0.422 701 A N -1.313 121.464 122.820 -0.072 0.000 2.303 701 A HA 0.041 4.360 4.320 -0.001 0.000 0.217 701 A C 0.854 178.421 177.584 -0.028 0.000 1.205 701 A CA -0.152 51.864 52.037 -0.034 0.000 0.875 701 A CB -0.054 18.942 19.000 -0.007 0.000 0.910 701 A HN 0.370 nan 8.150 nan 0.000 0.501 702 D N -0.013 120.352 120.400 -0.058 0.000 2.294 702 D HA 0.260 4.899 4.640 -0.001 0.000 0.250 702 D C 1.686 177.972 176.300 -0.023 0.000 1.058 702 D CA 0.377 54.363 54.000 -0.022 0.000 0.950 702 D CB 1.963 42.739 40.800 -0.041 0.000 1.158 702 D HN 0.110 nan 8.370 nan 0.000 0.453 703 V N 1.671 121.596 119.914 0.018 0.000 2.546 703 V HA -0.214 3.905 4.120 -0.001 0.000 0.254 703 V C 2.284 178.392 176.094 0.024 0.000 1.076 703 V CA 1.213 63.526 62.300 0.021 0.000 1.087 703 V CB -0.856 30.999 31.823 0.054 0.000 0.674 703 V HN 0.542 nan 8.190 nan 0.000 0.470 704 L N -0.390 120.862 121.223 0.048 0.000 2.450 704 L HA -0.076 4.263 4.340 -0.001 0.000 0.224 704 L C 2.896 179.773 176.870 0.013 0.000 1.149 704 L CA 1.180 56.096 54.840 0.125 0.000 0.816 704 L CB -0.638 41.445 42.059 0.039 0.000 0.932 704 L HN 0.338 nan 8.230 nan 0.000 0.449 705 R N 0.837 121.286 120.500 -0.087 0.000 2.134 705 R HA -0.215 4.124 4.340 -0.001 0.000 0.248 705 R C -0.579 175.638 176.300 -0.139 0.000 1.143 705 R CA 2.068 58.103 56.100 -0.108 0.000 0.957 705 R CB -1.323 28.916 30.300 -0.102 0.000 0.867 705 R HN 0.310 nan 8.270 nan 0.000 0.441 706 P HA -0.100 nan 4.420 nan 0.000 0.231 706 P C 0.109 177.167 177.300 -0.404 0.000 1.158 706 P CA 1.253 64.081 63.100 -0.452 0.000 0.763 706 P CB -0.082 31.159 31.700 -0.765 0.000 0.805 707 F N -1.270 118.710 119.950 0.050 0.000 2.668 707 F HA 0.201 4.727 4.527 -0.002 0.000 0.301 707 F C 0.947 176.909 175.800 0.271 0.000 1.106 707 F CA -0.625 57.393 58.000 0.030 0.000 1.289 707 F CB 0.636 39.590 39.000 -0.077 0.000 1.006 707 F HN -0.246 nan 8.300 nan 0.000 0.535 708 V N -2.115 118.057 119.914 0.429 0.000 3.078 708 V HA 0.715 4.834 4.120 -0.001 0.000 0.311 708 V C -2.945 173.316 176.094 0.278 0.000 1.138 708 V CA -2.885 59.650 62.300 0.392 0.000 1.007 708 V CB 2.304 34.266 31.823 0.231 0.000 1.045 708 V HN -0.200 nan 8.190 nan 0.000 0.432 709 P HA 0.358 nan 4.420 nan 0.000 0.271 709 P C -0.270 177.072 177.300 0.071 0.000 1.216 709 P CA 0.269 63.386 63.100 0.028 0.000 0.776 709 P CB 0.569 32.279 31.700 0.016 0.000 0.881 710 A N 3.502 126.344 122.820 0.036 0.000 2.548 710 A HA 0.088 4.407 4.320 -0.001 0.000 0.247 710 A C -0.491 177.010 177.584 -0.139 0.000 1.067 710 A CA 0.263 52.259 52.037 -0.070 0.000 0.757 710 A CB -0.881 18.062 19.000 -0.094 0.000 0.996 710 A HN 0.545 nan 8.150 nan 0.000 0.504 711 Y N 2.242 122.365 120.300 -0.294 0.000 2.334 711 Y HA 0.484 5.033 4.550 -0.002 0.000 0.328 711 Y C 0.399 176.050 175.900 -0.415 0.000 1.130 711 Y CA -0.410 57.559 58.100 -0.219 0.000 1.163 711 Y CB 1.129 39.531 38.460 -0.097 0.000 1.207 711 Y HN 0.788 nan 8.280 nan 0.000 0.471 712 H N 3.035 121.717 119.070 -0.647 0.000 2.662 712 H HA 0.486 5.041 4.556 -0.002 0.000 0.268 712 H C 0.473 175.411 175.328 -0.650 0.000 1.152 712 H CA -0.027 55.718 56.048 -0.506 0.000 1.072 712 H CB 0.438 30.058 29.762 -0.236 0.000 1.660 712 H HN 0.965 nan 8.280 nan 0.000 0.584 713 G N 1.238 109.290 108.800 -1.247 0.000 2.663 713 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.686 713 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.686 713 G C -0.879 173.953 174.900 -0.113 0.000 1.288 713 G CA -0.530 44.258 45.100 -0.521 0.000 0.836 713 G HN 0.391 nan 8.290 nan 0.000 0.584 714 D N -0.899 119.573 120.400 0.121 0.000 2.344 714 D HA 0.558 5.197 4.640 -0.001 0.000 0.244 714 D C 0.067 176.416 176.300 0.082 0.000 1.134 714 D CA 0.039 54.146 54.000 0.179 0.000 0.930 714 D CB 2.238 43.127 40.800 0.149 0.000 1.175 714 D HN 1.115 nan 8.370 nan 0.000 0.437 715 V N 0.194 120.175 119.914 0.110 0.000 3.188 715 V HA 0.368 4.487 4.120 -0.001 0.000 0.305 715 V C -1.458 174.707 176.094 0.119 0.000 1.232 715 V CA -0.715 61.636 62.300 0.083 0.000 1.043 715 V CB 2.385 34.248 31.823 0.068 0.000 1.068 715 V HN 0.514 nan 8.190 nan 0.000 0.439 716 V N 5.006 124.971 119.914 0.085 0.000 2.350 716 V HA 0.630 4.750 4.120 -0.001 0.000 0.285 716 V C -0.276 175.884 176.094 0.110 0.000 1.014 716 V CA -0.650 61.705 62.300 0.092 0.000 0.831 716 V CB 1.402 33.244 31.823 0.031 0.000 1.000 716 V HN 0.747 nan 8.190 nan 0.000 0.433 717 K N 3.283 123.804 120.400 0.202 0.000 2.397 717 K HA 0.326 4.645 4.320 -0.001 0.000 0.253 717 K C -0.138 176.560 176.600 0.164 0.000 0.932 717 K CA -0.453 55.912 56.287 0.130 0.000 0.795 717 K CB 1.604 34.115 32.500 0.019 0.000 1.159 717 K HN 0.686 nan 8.250 nan 0.000 0.424 718 D N 2.551 123.001 120.400 0.083 0.000 2.701 718 D HA -0.206 4.433 4.640 -0.001 0.000 0.235 718 D C 0.602 176.946 176.300 0.072 0.000 1.155 718 D CA 2.147 56.189 54.000 0.070 0.000 0.649 718 D CB -1.037 39.806 40.800 0.071 0.000 1.050 718 D HN 0.990 nan 8.370 nan 0.000 0.425 719 G N -0.610 108.224 108.800 0.057 0.000 2.159 719 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.256 719 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.256 719 G C 0.120 175.029 174.900 0.015 0.000 0.977 719 G CA 0.584 45.703 45.100 0.031 0.000 0.652 719 G HN 0.594 nan 8.290 nan 0.000 0.531 720 E N -0.964 119.256 120.200 0.032 0.000 2.416 720 E HA 0.604 4.953 4.350 -0.001 0.000 0.273 720 E C -0.222 176.296 176.600 -0.137 0.000 0.935 720 E CA -1.106 55.243 56.400 -0.085 0.000 0.784 720 E CB 1.709 31.299 29.700 -0.183 0.000 1.301 720 E HN 0.145 nan 8.360 nan 0.000 0.454 721 R N 1.387 121.730 120.500 -0.262 0.000 2.297 721 R HA 0.401 4.740 4.340 -0.001 0.000 0.308 721 R C -1.285 174.808 176.300 -0.345 0.000 1.029 721 R CA -0.181 55.806 56.100 -0.189 0.000 0.929 721 R CB 0.562 30.759 30.300 -0.172 0.000 1.046 721 R HN 0.478 nan 8.270 nan 0.000 0.461 722 Y N 0.897 121.242 120.300 0.074 0.000 2.570 722 Y HA 0.318 4.867 4.550 -0.001 0.000 0.345 722 Y C 0.172 176.181 175.900 0.183 0.000 1.014 722 Y CA -1.097 57.061 58.100 0.096 0.000 1.063 722 Y CB 1.724 40.198 38.460 0.025 0.000 1.272 722 Y HN 0.442 nan 8.280 nan 0.000 0.477 723 N N 1.874 120.787 118.700 0.356 0.000 2.438 723 N HA 0.138 4.877 4.740 -0.001 0.000 0.282 723 N C -1.142 174.548 175.510 0.301 0.000 1.037 723 N CA -0.485 52.798 53.050 0.388 0.000 0.942 723 N CB 1.650 40.368 38.487 0.386 0.000 1.136 723 N HN 0.638 nan 8.380 nan 0.000 0.481 724 Q N 3.040 122.970 119.800 0.217 0.000 2.290 724 Q HA 0.499 4.838 4.340 -0.001 0.000 0.259 724 Q C -0.665 175.467 176.000 0.220 0.000 0.941 724 Q CA -0.515 55.365 55.803 0.129 0.000 0.912 724 Q CB 0.901 29.650 28.738 0.019 0.000 1.244 724 Q HN 0.664 nan 8.270 nan 0.000 0.441 725 M N 1.156 120.906 119.600 0.250 0.000 2.744 725 M HA 0.577 5.057 4.480 -0.001 0.000 0.283 725 M C -1.385 175.058 176.300 0.239 0.000 1.275 725 M CA -1.011 54.482 55.300 0.322 0.000 0.796 725 M CB 1.664 34.447 32.600 0.306 0.000 1.739 725 M HN 0.307 nan 8.290 nan 0.000 0.454 726 D N 1.981 122.516 120.400 0.226 0.000 2.362 726 D HA 0.249 4.888 4.640 -0.001 0.000 0.242 726 D C -1.132 175.208 176.300 0.066 0.000 1.132 726 D CA 0.567 54.647 54.000 0.133 0.000 0.907 726 D CB 0.815 41.681 40.800 0.110 0.000 1.195 726 D HN 0.534 nan 8.370 nan 0.000 0.429 727 D N 1.379 121.818 120.400 0.065 0.000 2.380 727 D HA 0.074 4.713 4.640 -0.001 0.000 0.230 727 D C 0.864 177.195 176.300 0.051 0.000 1.154 727 D CA -0.248 53.831 54.000 0.130 0.000 0.859 727 D CB 0.408 41.334 40.800 0.209 0.000 1.045 727 D HN 0.266 nan 8.370 nan 0.000 0.495 728 L N 3.223 124.386 121.223 -0.101 0.000 2.549 728 L HA -0.104 4.235 4.340 -0.001 0.000 0.229 728 L C 1.583 178.387 176.870 -0.111 0.000 1.158 728 L CA 0.053 54.658 54.840 -0.392 0.000 0.842 728 L CB -0.137 41.399 42.059 -0.872 0.000 0.952 728 L HN 0.427 nan 8.230 nan 0.000 0.452 729 L N -0.215 121.029 121.223 0.034 0.000 2.395 729 L HA 0.012 4.351 4.340 -0.001 0.000 0.218 729 L C 2.709 179.627 176.870 0.081 0.000 1.130 729 L CA 1.325 56.200 54.840 0.058 0.000 0.826 729 L CB -1.243 40.848 42.059 0.053 0.000 0.941 729 L HN 0.152 nan 8.230 nan 0.000 0.451 730 A N -0.384 122.506 122.820 0.116 0.000 1.903 730 A HA -0.230 4.089 4.320 -0.001 0.000 0.219 730 A C 1.746 179.325 177.584 -0.009 0.000 1.191 730 A CA 2.154 54.231 52.037 0.068 0.000 0.638 730 A CB -0.492 18.587 19.000 0.132 0.000 0.823 730 A HN 0.403 nan 8.150 nan 0.000 0.451 731 D N -1.775 118.635 120.400 0.017 0.000 2.328 731 D HA 0.249 4.888 4.640 -0.001 0.000 0.221 731 D C -0.453 175.696 176.300 -0.251 0.000 1.072 731 D CA 0.080 54.007 54.000 -0.122 0.000 0.850 731 D CB -0.050 40.658 40.800 -0.154 0.000 0.922 731 D HN 0.377 nan 8.370 nan 0.000 0.516 732 F N 0.931 120.827 119.950 -0.089 0.000 2.440 732 F HA 0.282 4.808 4.527 -0.001 0.000 0.328 732 F C 0.760 176.480 175.800 -0.133 0.000 1.070 732 F CA -0.654 57.299 58.000 -0.079 0.000 1.011 732 F CB 1.341 40.305 39.000 -0.061 0.000 1.226 732 F HN -0.334 nan 8.300 nan 0.000 0.491 733 D N 1.130 121.602 120.400 0.120 0.000 2.471 733 D HA 0.150 4.789 4.640 -0.001 0.000 0.245 733 D C -0.341 175.986 176.300 0.044 0.000 1.116 733 D CA 0.019 54.041 54.000 0.037 0.000 0.853 733 D CB 1.613 42.424 40.800 0.019 0.000 1.123 733 D HN 0.561 nan 8.370 nan 0.000 0.540 734 S N 2.747 118.455 115.700 0.014 0.000 3.697 734 S HA -0.107 4.362 4.470 -0.001 0.000 0.388 734 S C -2.402 172.193 174.600 -0.008 0.000 0.941 734 S CA -0.660 57.547 58.200 0.013 0.000 1.247 734 S CB -0.800 62.416 63.200 0.026 0.000 0.904 734 S HN 0.356 nan 8.310 nan 0.000 0.518 735 P HA 0.348 nan 4.420 nan 0.000 0.271 735 P C 0.139 177.335 177.300 -0.172 0.000 1.218 735 P CA -0.476 62.552 63.100 -0.120 0.000 0.780 735 P CB 0.465 32.021 31.700 -0.239 0.000 0.901 736 C N 2.073 121.197 119.300 -0.293 0.000 2.398 736 C HA 0.623 5.083 4.460 -0.001 0.000 0.364 736 C C 0.397 175.310 174.990 -0.128 0.000 1.219 736 C CA -0.235 58.635 59.018 -0.247 0.000 2.312 736 C CB 0.832 28.273 27.740 -0.498 0.000 2.428 736 C HN 0.354 nan 8.230 nan 0.000 0.564 737 V N 3.177 123.165 119.914 0.124 0.000 2.888 737 V HA 0.604 4.723 4.120 -0.001 0.000 0.309 737 V C -0.521 175.454 176.094 -0.200 0.000 1.114 737 V CA -0.468 61.847 62.300 0.026 0.000 0.940 737 V CB 1.718 33.451 31.823 -0.150 0.000 1.021 737 V HN 0.954 nan 8.190 nan 0.000 0.426 738 M N 3.262 122.632 119.600 -0.383 0.000 2.393 738 M HA 0.640 5.119 4.480 -0.001 0.000 0.299 738 M C -2.154 173.933 176.300 -0.356 0.000 1.103 738 M CA -0.329 54.535 55.300 -0.726 0.000 0.910 738 M CB 2.198 33.850 32.600 -1.580 0.000 1.659 738 M HN 0.822 nan 8.290 nan 0.000 0.445 739 D N 3.831 124.033 120.400 -0.329 0.000 2.408 739 D HA 0.436 5.075 4.640 -0.001 0.000 0.243 739 D C -1.840 174.341 176.300 -0.197 0.000 1.075 739 D CA -0.151 53.743 54.000 -0.177 0.000 0.832 739 D CB 1.502 42.213 40.800 -0.147 0.000 1.162 739 D HN 0.714 nan 8.370 nan 0.000 0.515 740 C N 4.439 123.688 119.300 -0.085 0.000 2.301 740 C HA 0.409 4.868 4.460 -0.001 0.000 0.323 740 C C 0.276 175.259 174.990 -0.011 0.000 1.265 740 C CA -0.983 58.012 59.018 -0.038 0.000 1.503 740 C CB 0.496 28.241 27.740 0.008 0.000 2.195 740 C HN 0.540 nan 8.230 nan 0.000 0.477 741 K N 3.706 124.095 120.400 -0.018 0.000 2.339 741 K HA 0.382 4.701 4.320 -0.001 0.000 0.286 741 K C -0.051 176.532 176.600 -0.028 0.000 1.050 741 K CA -0.023 56.245 56.287 -0.032 0.000 0.956 741 K CB 0.383 32.858 32.500 -0.042 0.000 0.990 741 K HN 0.533 nan 8.250 nan 0.000 0.475 742 M N 2.684 122.228 119.600 -0.094 0.000 2.314 742 M HA 0.460 4.939 4.480 -0.001 0.000 0.342 742 M C 0.350 176.554 176.300 -0.160 0.000 1.171 742 M CA -0.219 54.942 55.300 -0.231 0.000 1.098 742 M CB 0.611 32.839 32.600 -0.619 0.000 1.559 742 M HN 0.880 nan 8.290 nan 0.000 0.459 743 G N 0.886 109.591 108.800 -0.158 0.000 2.484 743 G HA2 0.015 3.975 3.960 -0.001 0.000 0.685 743 G HA3 0.015 3.975 3.960 -0.001 0.000 0.685 743 G C -0.104 174.746 174.900 -0.083 0.000 1.294 743 G CA -0.480 44.578 45.100 -0.070 0.000 0.879 743 G HN 0.969 nan 8.290 nan 0.000 0.646 744 V N -2.120 117.750 119.914 -0.073 0.000 3.573 744 V HA 0.581 4.700 4.120 -0.001 0.000 0.270 744 V C 0.850 176.831 176.094 -0.188 0.000 1.221 744 V CA 1.725 63.970 62.300 -0.091 0.000 1.163 744 V CB -0.590 31.224 31.823 -0.014 0.000 0.847 744 V HN 0.970 nan 8.190 nan 0.000 0.468 745 R N -0.186 120.147 120.500 -0.278 0.000 2.594 745 R HA 0.423 4.762 4.340 -0.001 0.000 0.265 745 R C 0.030 176.064 176.300 -0.443 0.000 1.070 745 R CA 0.479 56.276 56.100 -0.505 0.000 0.909 745 R CB 1.882 31.662 30.300 -0.868 0.000 1.243 745 R HN 0.314 nan 8.270 nan 0.000 0.455 746 T N -0.623 113.686 114.554 -0.408 0.000 3.182 746 T HA 0.272 4.621 4.350 -0.001 0.000 0.277 746 T C -0.472 174.165 174.700 -0.104 0.000 1.013 746 T CA -0.270 61.714 62.100 -0.193 0.000 0.900 746 T CB -0.371 68.457 68.868 -0.067 0.000 1.098 746 T HN 0.436 nan 8.240 nan 0.000 0.543 747 Y N -0.365 119.866 120.300 -0.114 0.000 2.545 747 Y HA 0.789 5.338 4.550 -0.001 0.000 0.348 747 Y C -0.853 174.984 175.900 -0.106 0.000 1.002 747 Y CA -2.380 55.671 58.100 -0.081 0.000 1.039 747 Y CB 0.955 39.374 38.460 -0.068 0.000 1.271 747 Y HN -0.088 nan 8.280 nan 0.000 0.467 748 L N 3.001 124.298 121.223 0.123 0.000 2.417 748 L HA 0.232 4.571 4.340 -0.001 0.000 0.268 748 L C 1.448 178.419 176.870 0.168 0.000 1.158 748 L CA -0.146 54.737 54.840 0.071 0.000 0.819 748 L CB 0.850 42.954 42.059 0.075 0.000 1.112 748 L HN 0.851 nan 8.230 nan 0.000 0.458 749 E N 1.501 121.771 120.200 0.116 0.000 2.097 749 E HA -0.273 4.076 4.350 -0.001 0.000 0.196 749 E C 1.675 178.377 176.600 0.171 0.000 1.000 749 E CA 1.845 58.365 56.400 0.200 0.000 0.804 749 E CB 0.074 29.905 29.700 0.217 0.000 0.740 749 E HN 0.758 nan 8.360 nan 0.000 0.454 750 E N 0.907 121.179 120.200 0.120 0.000 2.333 750 E HA -0.214 4.135 4.350 -0.001 0.000 0.198 750 E C 1.421 178.076 176.600 0.091 0.000 1.007 750 E CA 0.975 57.432 56.400 0.094 0.000 0.845 750 E CB -0.087 29.655 29.700 0.071 0.000 0.766 750 E HN 0.354 nan 8.360 nan 0.000 0.507 751 E N 0.366 120.633 120.200 0.111 0.000 2.112 751 E HA -0.099 4.250 4.350 -0.001 0.000 0.190 751 E C 2.069 178.704 176.600 0.059 0.000 0.979 751 E CA 0.512 56.965 56.400 0.090 0.000 0.814 751 E CB -0.033 29.736 29.700 0.115 0.000 0.762 751 E HN 0.194 nan 8.360 nan 0.000 0.460 752 L N 1.380 122.650 121.223 0.079 0.000 1.988 752 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 752 L C 2.193 179.104 176.870 0.068 0.000 1.071 752 L CA 2.026 56.888 54.840 0.036 0.000 0.744 752 L CB -1.002 41.129 42.059 0.119 0.000 0.893 752 L HN 0.021 nan 8.230 nan 0.000 0.433 753 T N 0.164 114.778 114.554 0.100 0.000 2.592 753 T HA -0.314 4.035 4.350 -0.001 0.000 0.267 753 T C 1.952 176.685 174.700 0.056 0.000 1.060 753 T CA 2.048 64.196 62.100 0.080 0.000 1.167 753 T CB -0.392 68.524 68.868 0.080 0.000 0.863 753 T HN 0.249 nan 8.240 nan 0.000 0.431 754 K N 1.190 121.621 120.400 0.052 0.000 2.026 754 K HA 0.014 4.333 4.320 -0.001 0.000 0.208 754 K C 2.494 179.114 176.600 0.032 0.000 1.048 754 K CA 1.539 57.850 56.287 0.040 0.000 0.929 754 K CB -0.526 31.999 32.500 0.042 0.000 0.713 754 K HN 0.359 nan 8.250 nan 0.000 0.439 755 A N 1.059 123.896 122.820 0.029 0.000 2.066 755 A HA -0.061 4.258 4.320 -0.001 0.000 0.218 755 A C 2.016 179.613 177.584 0.023 0.000 1.157 755 A CA 0.769 52.819 52.037 0.021 0.000 0.670 755 A CB -0.267 18.739 19.000 0.009 0.000 0.804 755 A HN 0.269 nan 8.150 nan 0.000 0.453 756 R N -0.621 119.897 120.500 0.031 0.000 2.280 756 R HA 0.021 4.360 4.340 -0.001 0.000 0.207 756 R C 1.778 178.096 176.300 0.029 0.000 1.043 756 R CA 0.717 56.837 56.100 0.034 0.000 1.006 756 R CB -0.056 30.272 30.300 0.046 0.000 0.885 756 R HN 0.398 nan 8.270 nan 0.000 0.467 757 K N 1.450 121.867 120.400 0.027 0.000 2.243 757 K HA -0.059 4.260 4.320 -0.001 0.000 0.201 757 K C 0.029 176.640 176.600 0.018 0.000 1.051 757 K CA 0.872 57.173 56.287 0.023 0.000 0.970 757 K CB 0.358 32.873 32.500 0.024 0.000 0.755 757 K HN 0.095 nan 8.250 nan 0.000 0.465 758 K N 1.004 121.414 120.400 0.017 0.000 2.701 758 K HA 0.280 4.599 4.320 -0.001 0.000 0.212 758 K C -2.773 173.833 176.600 0.010 0.000 1.035 758 K CA -1.465 54.830 56.287 0.012 0.000 1.048 758 K CB 1.413 33.919 32.500 0.010 0.000 1.234 758 K HN -0.218 nan 8.250 nan 0.000 0.540 759 P HA 0.101 nan 4.420 nan 0.000 0.238 759 P C -0.876 176.425 177.300 0.003 0.000 1.794 759 P CA -0.323 62.783 63.100 0.010 0.000 1.088 759 P CB 0.443 32.151 31.700 0.014 0.000 1.923 760 S N 2.818 118.518 115.700 -0.001 0.000 2.465 760 S HA 0.173 4.643 4.470 -0.001 0.000 0.280 760 S C 0.719 175.310 174.600 -0.015 0.000 1.232 760 S CA -0.550 57.645 58.200 -0.009 0.000 1.066 760 S CB 0.198 63.392 63.200 -0.009 0.000 0.929 760 S HN 0.322 nan 8.310 nan 0.000 0.494 761 L N 4.262 125.473 121.223 -0.020 0.000 2.559 761 L HA 0.063 4.402 4.340 -0.001 0.000 0.274 761 L C 0.800 177.647 176.870 -0.039 0.000 1.205 761 L CA 0.312 55.134 54.840 -0.029 0.000 0.907 761 L CB 0.125 42.161 42.059 -0.038 0.000 1.153 761 L HN 0.447 nan 8.230 nan 0.000 0.490 762 R N 4.316 124.788 120.500 -0.046 0.000 2.343 762 R HA 0.181 4.520 4.340 -0.001 0.000 0.320 762 R C 0.603 176.870 176.300 -0.055 0.000 0.956 762 R CA -0.690 55.371 56.100 -0.064 0.000 0.836 762 R CB 1.754 31.991 30.300 -0.105 0.000 1.151 762 R HN 0.538 nan 8.270 nan 0.000 0.450 763 K N 2.657 123.029 120.400 -0.046 0.000 1.980 763 K HA -0.126 4.193 4.320 -0.001 0.000 0.208 763 K C 0.691 177.297 176.600 0.009 0.000 1.043 763 K CA 1.877 58.152 56.287 -0.019 0.000 0.938 763 K CB -0.508 31.975 32.500 -0.027 0.000 0.724 763 K HN 0.433 nan 8.250 nan 0.000 0.438 764 D N 1.360 121.740 120.400 -0.033 0.000 2.149 764 D HA -0.179 4.460 4.640 -0.001 0.000 0.198 764 D C 2.135 178.371 176.300 -0.106 0.000 0.990 764 D CA 1.459 55.431 54.000 -0.047 0.000 0.839 764 D CB -0.497 40.270 40.800 -0.054 0.000 0.948 764 D HN 0.218 nan 8.370 nan 0.000 0.460 765 M N -1.040 118.432 119.600 -0.212 0.000 2.213 765 M HA -0.119 4.360 4.480 -0.001 0.000 0.263 765 M C 2.025 178.185 176.300 -0.234 0.000 1.062 765 M CA 1.204 56.222 55.300 -0.470 0.000 1.105 765 M CB -0.351 31.811 32.600 -0.731 0.000 1.385 765 M HN 0.115 nan 8.290 nan 0.000 0.417 766 Y N 1.307 121.489 120.300 -0.198 0.000 2.163 766 Y HA -0.228 4.321 4.550 -0.001 0.000 0.288 766 Y C 2.547 178.375 175.900 -0.121 0.000 1.136 766 Y CA 1.593 59.604 58.100 -0.148 0.000 1.147 766 Y CB -0.186 38.206 38.460 -0.114 0.000 0.987 766 Y HN 0.166 nan 8.280 nan 0.000 0.509 767 Q N 0.698 120.489 119.800 -0.016 0.000 2.096 767 Q HA -0.221 4.118 4.340 -0.001 0.000 0.204 767 Q C 2.120 178.044 176.000 -0.127 0.000 0.982 767 Q CA 1.909 57.670 55.803 -0.069 0.000 0.850 767 Q CB -0.278 28.471 28.738 0.019 0.000 0.901 767 Q HN 0.561 nan 8.270 nan 0.000 0.422 768 K N 0.091 120.443 120.400 -0.082 0.000 2.155 768 K HA -0.021 4.298 4.320 -0.001 0.000 0.203 768 K C 2.064 178.659 176.600 -0.007 0.000 1.052 768 K CA 0.731 57.022 56.287 0.006 0.000 0.948 768 K CB -0.061 32.498 32.500 0.098 0.000 0.728 768 K HN 0.172 nan 8.250 nan 0.000 0.448 769 M N 1.041 120.526 119.600 -0.192 0.000 2.193 769 M HA -0.134 4.345 4.480 -0.001 0.000 0.265 769 M C 2.038 178.056 176.300 -0.471 0.000 1.071 769 M CA 1.344 56.318 55.300 -0.543 0.000 1.140 769 M CB 0.095 32.220 32.600 -0.793 0.000 1.369 769 M HN 0.009 nan 8.290 nan 0.000 0.423 770 V N -1.578 118.032 119.914 -0.506 0.000 2.427 770 V HA -0.209 3.910 4.120 -0.001 0.000 0.248 770 V C 2.042 178.035 176.094 -0.168 0.000 1.051 770 V CA 2.228 64.301 62.300 -0.380 0.000 1.048 770 V CB -1.457 30.067 31.823 -0.498 0.000 0.666 770 V HN 0.656 nan 8.190 nan 0.000 0.456 771 E N 0.360 120.487 120.200 -0.122 0.000 2.130 771 E HA -0.195 4.154 4.350 -0.001 0.000 0.196 771 E C 2.009 178.620 176.600 0.018 0.000 0.998 771 E CA 2.055 58.435 56.400 -0.034 0.000 0.806 771 E CB 0.005 29.700 29.700 -0.008 0.000 0.738 771 E HN 0.566 nan 8.360 nan 0.000 0.459 772 V N 0.105 120.062 119.914 0.071 0.000 3.174 772 V HA 0.011 4.130 4.120 -0.001 0.000 0.254 772 V C 0.174 176.366 176.094 0.164 0.000 1.120 772 V CA 0.860 63.254 62.300 0.157 0.000 1.114 772 V CB 0.558 32.580 31.823 0.332 0.000 0.756 772 V HN 0.201 nan 8.190 nan 0.000 0.467 773 D N -1.404 119.066 120.400 0.117 0.000 2.333 773 D HA 0.187 4.826 4.640 -0.001 0.000 0.225 773 D C -2.468 173.821 176.300 -0.018 0.000 1.345 773 D CA -1.006 53.051 54.000 0.094 0.000 0.971 773 D CB 2.048 42.986 40.800 0.231 0.000 1.451 773 D HN -0.024 nan 8.370 nan 0.000 0.561 774 P HA -0.024 nan 4.420 nan 0.000 0.222 774 P C 0.602 177.872 177.300 -0.051 0.000 1.147 774 P CA 0.935 63.996 63.100 -0.066 0.000 0.790 774 P CB 0.472 32.153 31.700 -0.032 0.000 0.780 775 E N -0.923 119.269 120.200 -0.014 0.000 2.478 775 E HA 0.123 4.472 4.350 -0.001 0.000 0.194 775 E C 1.948 178.551 176.600 0.005 0.000 1.045 775 E CA 0.211 56.613 56.400 0.004 0.000 0.868 775 E CB -0.310 29.405 29.700 0.024 0.000 0.885 775 E HN 0.121 nan 8.360 nan 0.000 0.505 776 A N 2.277 125.084 122.820 -0.022 0.000 1.865 776 A HA -0.078 4.242 4.320 -0.001 0.000 0.217 776 A C -1.177 176.347 177.584 -0.100 0.000 1.191 776 A CA 0.626 52.637 52.037 -0.044 0.000 0.623 776 A CB -1.459 17.416 19.000 -0.210 0.000 0.826 776 A HN 0.127 nan 8.150 nan 0.000 0.444 777 P HA 0.221 nan 4.420 nan 0.000 0.269 777 P C 0.461 177.769 177.300 0.014 0.000 1.209 777 P CA 0.266 63.339 63.100 -0.047 0.000 0.776 777 P CB 0.459 32.197 31.700 0.064 0.000 0.876 778 T N -1.194 113.377 114.554 0.028 0.000 2.689 778 T HA 0.061 4.411 4.350 -0.001 0.000 0.308 778 T C 1.192 175.912 174.700 0.033 0.000 1.021 778 T CA -0.018 62.100 62.100 0.031 0.000 0.973 778 T CB 0.411 69.297 68.868 0.029 0.000 1.113 778 T HN 0.270 nan 8.240 nan 0.000 0.522 779 E N 0.500 120.714 120.200 0.023 0.000 2.046 779 E HA -0.063 4.286 4.350 -0.001 0.000 0.190 779 E C 2.059 178.663 176.600 0.007 0.000 0.982 779 E CA 1.416 57.827 56.400 0.017 0.000 0.800 779 E CB -0.551 29.156 29.700 0.012 0.000 0.756 779 E HN 0.794 nan 8.360 nan 0.000 0.449 780 E N 0.833 121.034 120.200 0.001 0.000 2.070 780 E HA -0.215 4.134 4.350 -0.001 0.000 0.197 780 E C 2.056 178.640 176.600 -0.027 0.000 1.004 780 E CA 1.717 58.109 56.400 -0.013 0.000 0.805 780 E CB -0.309 29.386 29.700 -0.008 0.000 0.744 780 E HN 0.409 nan 8.360 nan 0.000 0.451 781 E N 0.640 120.836 120.200 -0.006 0.000 2.153 781 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 781 E C 1.983 178.557 176.600 -0.042 0.000 0.988 781 E CA 0.779 57.174 56.400 -0.008 0.000 0.811 781 E CB -0.061 29.675 29.700 0.059 0.000 0.746 781 E HN 0.167 nan 8.360 nan 0.000 0.466 782 K N 0.509 120.925 120.400 0.027 0.000 2.026 782 K HA -0.101 4.218 4.320 -0.001 0.000 0.208 782 K C 2.140 178.685 176.600 -0.092 0.000 1.048 782 K CA 1.035 57.342 56.287 0.034 0.000 0.929 782 K CB -0.090 32.451 32.500 0.068 0.000 0.713 782 K HN 0.042 nan 8.250 nan 0.000 0.439 783 A N 0.853 123.630 122.820 -0.072 0.000 2.070 783 A HA -0.193 4.126 4.320 -0.001 0.000 0.220 783 A C 1.751 179.257 177.584 -0.130 0.000 1.159 783 A CA 1.325 53.313 52.037 -0.082 0.000 0.656 783 A CB -0.254 18.715 19.000 -0.051 0.000 0.800 783 A HN 0.407 nan 8.150 nan 0.000 0.453 784 Q N -1.873 117.816 119.800 -0.186 0.000 2.376 784 Q HA 0.137 4.476 4.340 -0.001 0.000 0.206 784 Q C 0.053 175.831 176.000 -0.370 0.000 0.921 784 Q CA -0.003 55.669 55.803 -0.219 0.000 0.911 784 Q CB 0.259 28.892 28.738 -0.175 0.000 1.032 784 Q HN 0.578 nan 8.270 nan 0.000 0.510 785 R N -0.439 119.656 120.500 -0.676 0.000 3.516 785 R HA -0.214 4.125 4.340 -0.001 0.000 0.271 785 R C -0.703 174.979 176.300 -1.029 0.000 1.098 785 R CA 0.428 55.778 56.100 -1.249 0.000 0.732 785 R CB -1.889 28.090 30.300 -0.534 0.000 1.152 785 R HN 0.295 nan 8.270 nan 0.000 0.455 786 A N -1.235 121.141 122.820 -0.740 0.000 2.564 786 A HA 0.863 5.182 4.320 -0.001 0.000 0.291 786 A C -1.125 176.422 177.584 -0.062 0.000 1.102 786 A CA -0.264 51.642 52.037 -0.219 0.000 0.660 786 A CB 2.270 21.175 19.000 -0.158 0.000 1.283 786 A HN 0.091 nan 8.150 nan 0.000 0.430 787 V N -0.969 118.947 119.914 0.003 0.000 3.264 787 V HA 0.668 4.787 4.120 -0.001 0.000 0.294 787 V C -0.356 175.748 176.094 0.017 0.000 1.429 787 V CA -0.030 62.292 62.300 0.037 0.000 1.053 787 V CB 2.328 34.208 31.823 0.095 0.000 1.128 787 V HN 1.276 nan 8.190 nan 0.000 0.452 788 T N 1.309 115.891 114.554 0.045 0.000 2.934 788 T HA 0.352 4.701 4.350 -0.001 0.000 0.283 788 T C 0.655 175.407 174.700 0.087 0.000 1.005 788 T CA 0.263 62.390 62.100 0.045 0.000 1.041 788 T CB 1.581 70.475 68.868 0.044 0.000 1.042 788 T HN 0.839 nan 8.240 nan 0.000 0.505 789 K N 2.784 123.222 120.400 0.063 0.000 2.044 789 K HA 0.129 4.448 4.320 -0.001 0.000 0.204 789 K C -1.222 175.434 176.600 0.094 0.000 1.045 789 K CA 0.807 57.148 56.287 0.090 0.000 0.951 789 K CB -0.945 31.579 32.500 0.040 0.000 0.738 789 K HN 0.330 nan 8.250 nan 0.000 0.443 790 P HA -0.348 nan 4.420 nan 0.000 0.240 790 P C 0.727 178.066 177.300 0.066 0.000 0.765 790 P CA 2.517 65.635 63.100 0.029 0.000 1.100 790 P CB -0.262 31.466 31.700 0.046 0.000 0.753 791 R N -1.815 118.749 120.500 0.107 0.000 2.127 791 R HA -0.214 4.125 4.340 -0.001 0.000 0.238 791 R C 2.469 178.892 176.300 0.205 0.000 1.134 791 R CA 1.654 57.839 56.100 0.140 0.000 0.975 791 R CB -1.545 28.828 30.300 0.122 0.000 0.865 791 R HN 0.272 nan 8.270 nan 0.000 0.447 792 Y N 0.631 120.988 120.300 0.094 0.000 2.133 792 Y HA -0.129 4.420 4.550 -0.001 0.000 0.287 792 Y C 2.016 178.023 175.900 0.178 0.000 1.134 792 Y CA 2.249 60.445 58.100 0.160 0.000 1.133 792 Y CB -0.270 38.243 38.460 0.088 0.000 0.987 792 Y HN 0.018 nan 8.280 nan 0.000 0.502 793 M N 0.230 119.872 119.600 0.070 0.000 2.103 793 M HA -0.409 4.070 4.480 -0.001 0.000 0.255 793 M C 2.193 178.411 176.300 -0.138 0.000 1.074 793 M CA 2.395 57.603 55.300 -0.153 0.000 1.090 793 M CB -0.532 31.825 32.600 -0.406 0.000 1.325 793 M HN 0.419 nan 8.290 nan 0.000 0.403 794 Q N -1.317 118.455 119.800 -0.047 0.000 2.046 794 Q HA -0.233 4.106 4.340 -0.001 0.000 0.200 794 Q C 1.901 177.964 176.000 0.105 0.000 0.975 794 Q CA 1.957 57.832 55.803 0.121 0.000 0.836 794 Q CB -0.461 28.390 28.738 0.190 0.000 0.896 794 Q HN 0.699 nan 8.270 nan 0.000 0.428 795 W N 2.248 123.506 121.300 -0.071 0.000 2.338 795 W HA -0.220 4.439 4.660 -0.001 0.000 0.304 795 W C 2.313 178.733 176.519 -0.165 0.000 1.212 795 W CA 1.738 59.025 57.345 -0.097 0.000 1.264 795 W CB -0.109 29.302 29.460 -0.081 0.000 1.142 795 W HN -0.012 nan 8.180 nan 0.000 0.512 796 R N 0.491 120.778 120.500 -0.355 0.000 2.103 796 R HA -0.233 4.106 4.340 -0.001 0.000 0.242 796 R C 1.833 177.840 176.300 -0.488 0.000 1.142 796 R CA 2.049 57.806 56.100 -0.572 0.000 0.960 796 R CB -0.544 29.518 30.300 -0.397 0.000 0.858 796 R HN 0.036 nan 8.270 nan 0.000 0.439 797 E N -0.322 119.709 120.200 -0.281 0.000 2.267 797 E HA -0.128 4.221 4.350 -0.001 0.000 0.197 797 E C 1.557 177.986 176.600 -0.284 0.000 0.998 797 E CA 1.280 57.556 56.400 -0.206 0.000 0.830 797 E CB -0.268 29.382 29.700 -0.083 0.000 0.751 797 E HN 0.280 nan 8.360 nan 0.000 0.491 798 T N -0.412 113.885 114.554 -0.428 0.000 3.065 798 T HA 0.077 4.426 4.350 -0.001 0.000 0.252 798 T C 1.627 176.070 174.700 -0.429 0.000 1.099 798 T CA 0.270 62.135 62.100 -0.392 0.000 1.063 798 T CB -0.071 68.580 68.868 -0.361 0.000 0.948 798 T HN 0.326 nan 8.240 nan 0.000 0.506 799 I N 0.049 120.283 120.570 -0.560 0.000 2.761 799 I HA 0.208 4.377 4.170 -0.001 0.000 0.261 799 I C 1.195 177.157 176.117 -0.257 0.000 1.198 799 I CA -0.068 60.977 61.300 -0.426 0.000 1.482 799 I CB -0.250 37.453 38.000 -0.494 0.000 1.100 799 I HN 0.150 nan 8.210 nan 0.000 0.445 800 S N 0.690 116.239 115.700 -0.252 0.000 2.795 800 S HA 0.359 4.828 4.470 -0.001 0.000 0.308 800 S C 1.034 175.492 174.600 -0.237 0.000 1.098 800 S CA 0.006 58.085 58.200 -0.202 0.000 0.934 800 S CB 1.080 64.180 63.200 -0.167 0.000 1.300 800 S HN 0.314 nan 8.310 nan 0.000 0.566 801 S N -0.342 115.185 115.700 -0.289 0.000 2.555 801 S HA -0.015 4.454 4.470 -0.001 0.000 0.230 801 S C 1.503 175.867 174.600 -0.395 0.000 0.978 801 S CA 0.995 58.959 58.200 -0.393 0.000 0.934 801 S CB -1.284 61.542 63.200 -0.625 0.000 0.766 801 S HN 0.709 nan 8.310 nan 0.000 0.533 802 T N 3.135 117.504 114.554 -0.308 0.000 2.597 802 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 802 T C 2.168 176.756 174.700 -0.187 0.000 1.053 802 T CA 2.011 63.967 62.100 -0.240 0.000 1.165 802 T CB -0.900 67.853 68.868 -0.192 0.000 0.863 802 T HN 0.694 nan 8.240 nan 0.000 0.427 803 A N 1.182 123.905 122.820 -0.162 0.000 1.929 803 A HA -0.081 4.238 4.320 -0.001 0.000 0.216 803 A C 2.606 180.140 177.584 -0.083 0.000 1.176 803 A CA 2.185 54.163 52.037 -0.098 0.000 0.628 803 A CB -1.016 17.938 19.000 -0.077 0.000 0.816 803 A HN 0.669 nan 8.150 nan 0.000 0.444 804 T N -2.180 112.302 114.554 -0.121 0.000 2.894 804 T HA 0.127 4.476 4.350 -0.001 0.000 0.258 804 T C 1.605 176.244 174.700 -0.101 0.000 1.043 804 T CA 1.239 63.280 62.100 -0.098 0.000 1.141 804 T CB -0.276 68.529 68.868 -0.105 0.000 0.873 804 T HN 0.267 nan 8.240 nan 0.000 0.449 805 L N 0.072 121.182 121.223 -0.188 0.000 2.609 805 L HA 0.450 4.789 4.340 -0.001 0.000 0.230 805 L C 2.003 178.844 176.870 -0.048 0.000 1.087 805 L CA 0.382 55.124 54.840 -0.165 0.000 0.874 805 L CB -0.318 41.503 42.059 -0.396 0.000 1.114 805 L HN 0.582 nan 8.230 nan 0.000 0.488 806 G N 1.673 110.408 108.800 -0.107 0.000 2.136 806 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.242 806 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.242 806 G C -0.017 174.916 174.900 0.057 0.000 0.989 806 G CA 0.447 45.539 45.100 -0.013 0.000 0.682 806 G HN 0.425 nan 8.290 nan 0.000 0.522 807 F N -1.671 118.208 119.950 -0.118 0.000 2.713 807 F HA 0.871 5.397 4.527 -0.001 0.000 0.311 807 F C -0.709 175.018 175.800 -0.121 0.000 1.141 807 F CA -1.302 56.618 58.000 -0.133 0.000 0.939 807 F CB 0.843 39.772 39.000 -0.119 0.000 1.325 807 F HN 0.451 nan 8.300 nan 0.000 0.453 808 R N 1.722 122.206 120.500 -0.026 0.000 2.740 808 R HA 0.760 5.099 4.340 -0.001 0.000 0.273 808 R C -1.979 174.310 176.300 -0.019 0.000 0.998 808 R CA -1.044 54.980 56.100 -0.127 0.000 0.900 808 R CB 2.041 32.242 30.300 -0.165 0.000 1.223 808 R HN 0.783 nan 8.270 nan 0.000 0.466 809 I N 2.715 123.206 120.570 -0.132 0.000 2.379 809 I HA 0.052 4.221 4.170 -0.001 0.000 0.290 809 I C 1.044 176.908 176.117 -0.423 0.000 1.063 809 I CA -0.175 60.905 61.300 -0.366 0.000 1.351 809 I CB 1.205 38.772 38.000 -0.721 0.000 1.410 809 I HN 0.719 nan 8.210 nan 0.000 0.505 810 E N 4.581 124.597 120.200 -0.306 0.000 2.086 810 E HA 0.134 4.483 4.350 -0.001 0.000 0.190 810 E C 0.845 177.369 176.600 -0.127 0.000 0.975 810 E CA 0.340 56.649 56.400 -0.152 0.000 0.813 810 E CB 0.461 30.106 29.700 -0.093 0.000 0.768 810 E HN 0.839 nan 8.360 nan 0.000 0.457 811 G N 0.232 108.866 108.800 -0.277 0.000 2.667 811 G HA2 0.537 4.496 3.960 -0.001 0.000 0.294 811 G HA3 0.537 4.496 3.960 -0.001 0.000 0.294 811 G C -1.438 173.322 174.900 -0.234 0.000 1.467 811 G CA -0.703 44.335 45.100 -0.102 0.000 0.852 811 G HN -0.023 nan 8.290 nan 0.000 0.521 812 I N 0.796 121.333 120.570 -0.056 0.000 2.512 812 I HA 0.354 4.523 4.170 -0.001 0.000 0.287 812 I C -0.651 175.459 176.117 -0.011 0.000 1.069 812 I CA -0.938 60.283 61.300 -0.132 0.000 1.056 812 I CB 2.535 40.489 38.000 -0.078 0.000 1.229 812 I HN 0.490 nan 8.210 nan 0.000 0.429 813 K N 6.903 127.284 120.400 -0.032 0.000 2.265 813 K HA 0.559 4.879 4.320 -0.001 0.000 0.267 813 K C -1.132 175.518 176.600 0.084 0.000 0.994 813 K CA -0.314 55.979 56.287 0.010 0.000 0.860 813 K CB 1.480 33.949 32.500 -0.052 0.000 1.099 813 K HN 0.431 nan 8.250 nan 0.000 0.448 814 K N 1.929 122.383 120.400 0.089 0.000 2.303 814 K HA 0.247 4.566 4.320 -0.001 0.000 0.233 814 K C 0.590 177.223 176.600 0.054 0.000 1.046 814 K CA -0.881 55.476 56.287 0.116 0.000 0.895 814 K CB 1.014 33.594 32.500 0.134 0.000 1.220 814 K HN 0.532 nan 8.250 nan 0.000 0.470 815 E N 1.379 121.609 120.200 0.050 0.000 2.058 815 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 815 E C 1.056 177.674 176.600 0.030 0.000 0.997 815 E CA 2.059 58.477 56.400 0.031 0.000 0.801 815 E CB -0.369 29.353 29.700 0.037 0.000 0.746 815 E HN 0.645 nan 8.360 nan 0.000 0.450 816 D N -1.405 119.016 120.400 0.036 0.000 2.354 816 D HA -0.037 4.602 4.640 -0.001 0.000 0.216 816 D C 1.248 177.564 176.300 0.027 0.000 0.970 816 D CA 1.111 55.129 54.000 0.030 0.000 0.905 816 D CB -0.255 40.563 40.800 0.031 0.000 0.903 816 D HN 0.290 nan 8.370 nan 0.000 0.508 817 G N -0.188 108.629 108.800 0.027 0.000 2.141 817 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.231 817 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.231 817 G C 0.259 175.172 174.900 0.021 0.000 0.984 817 G CA 0.186 45.298 45.100 0.021 0.000 0.660 817 G HN 0.814 nan 8.290 nan 0.000 0.525 818 S N -0.658 115.059 115.700 0.028 0.000 2.541 818 S HA 0.787 5.256 4.470 -0.001 0.000 0.283 818 S C 0.069 174.689 174.600 0.032 0.000 1.196 818 S CA -0.125 58.091 58.200 0.027 0.000 1.062 818 S CB 2.553 65.770 63.200 0.029 0.000 1.009 818 S HN 1.341 nan 8.310 nan 0.000 0.502 819 V N 2.431 122.360 119.914 0.025 0.000 2.435 819 V HA 0.537 4.656 4.120 -0.001 0.000 0.290 819 V C -0.500 175.618 176.094 0.041 0.000 1.030 819 V CA -1.063 61.256 62.300 0.032 0.000 0.881 819 V CB 0.987 32.821 31.823 0.018 0.000 0.983 819 V HN 0.883 nan 8.190 nan 0.000 0.445 820 N N 3.569 122.321 118.700 0.085 0.000 2.372 820 N HA 0.537 5.276 4.740 -0.001 0.000 0.291 820 N C 0.218 175.859 175.510 0.218 0.000 1.024 820 N CA -0.604 52.486 53.050 0.066 0.000 0.873 820 N CB 2.582 41.104 38.487 0.059 0.000 1.206 820 N HN 0.611 nan 8.380 nan 0.000 0.486 821 R N -0.341 120.210 120.500 0.084 0.000 2.531 821 R HA 0.100 4.439 4.340 -0.001 0.000 0.316 821 R C -0.616 175.748 176.300 0.107 0.000 0.955 821 R CA -0.246 55.988 56.100 0.224 0.000 1.120 821 R CB 0.703 31.076 30.300 0.122 0.000 1.361 821 R HN 0.360 nan 8.270 nan 0.000 0.534 822 D N 0.371 120.605 120.400 -0.276 0.000 2.522 822 D HA 0.081 4.721 4.640 -0.001 0.000 0.218 822 D C -0.574 175.394 176.300 -0.553 0.000 1.149 822 D CA -0.145 53.683 54.000 -0.287 0.000 0.981 822 D CB -0.041 40.619 40.800 -0.234 0.000 1.041 822 D HN 0.049 nan 8.370 nan 0.000 0.518 823 F N 1.526 121.452 119.950 -0.039 0.000 2.805 823 F HA 0.265 4.792 4.527 -0.002 0.000 0.317 823 F C 1.719 177.477 175.800 -0.069 0.000 1.146 823 F CA -0.523 57.444 58.000 -0.056 0.000 1.265 823 F CB 0.533 39.496 39.000 -0.061 0.000 0.992 823 F HN 0.090 nan 8.300 nan 0.000 0.511 824 K N 0.718 121.148 120.400 0.050 0.000 2.147 824 K HA -0.081 4.238 4.320 -0.001 0.000 0.205 824 K C 1.224 177.802 176.600 -0.037 0.000 1.049 824 K CA 1.152 57.444 56.287 0.007 0.000 0.936 824 K CB -0.022 32.480 32.500 0.004 0.000 0.722 824 K HN 0.220 nan 8.250 nan 0.000 0.446 825 K N 0.921 121.300 120.400 -0.034 0.000 2.437 825 K HA 0.099 4.418 4.320 -0.001 0.000 0.205 825 K C -0.476 176.095 176.600 -0.049 0.000 1.026 825 K CA 0.011 56.266 56.287 -0.053 0.000 1.153 825 K CB 0.952 33.427 32.500 -0.042 0.000 0.863 825 K HN -0.029 nan 8.250 nan 0.000 0.502 826 T N 1.497 116.041 114.554 -0.016 0.000 2.738 826 T HA 0.104 4.453 4.350 -0.001 0.000 0.294 826 T C 0.723 175.370 174.700 -0.088 0.000 0.914 826 T CA 0.230 62.326 62.100 -0.007 0.000 1.052 826 T CB 1.072 70.017 68.868 0.129 0.000 0.897 826 T HN 0.185 nan 8.240 nan 0.000 0.522 827 K N 2.150 122.483 120.400 -0.111 0.000 2.485 827 K HA 0.094 4.413 4.320 -0.001 0.000 0.200 827 K C 1.064 177.566 176.600 -0.163 0.000 1.352 827 K CA 0.079 56.274 56.287 -0.153 0.000 0.953 827 K CB 0.632 33.055 32.500 -0.128 0.000 1.387 827 K HN 0.659 nan 8.250 nan 0.000 0.512 828 T N -1.420 113.060 114.554 -0.123 0.000 2.899 828 T HA 0.256 4.605 4.350 -0.001 0.000 0.284 828 T C 0.945 175.570 174.700 -0.124 0.000 1.004 828 T CA -0.634 61.401 62.100 -0.109 0.000 1.043 828 T CB 1.649 70.472 68.868 -0.075 0.000 1.013 828 T HN 0.090 nan 8.240 nan 0.000 0.518 829 R N 0.332 120.772 120.500 -0.101 0.000 2.133 829 R HA -0.174 4.165 4.340 -0.001 0.000 0.247 829 R C 2.159 178.402 176.300 -0.095 0.000 1.151 829 R CA 2.047 58.093 56.100 -0.089 0.000 0.971 829 R CB -0.240 30.031 30.300 -0.049 0.000 0.866 829 R HN 0.776 nan 8.270 nan 0.000 0.447 830 E N -0.109 120.048 120.200 -0.073 0.000 2.072 830 E HA -0.163 4.186 4.350 -0.001 0.000 0.190 830 E C 2.017 178.578 176.600 -0.064 0.000 0.982 830 E CA 1.120 57.486 56.400 -0.056 0.000 0.803 830 E CB 0.055 29.732 29.700 -0.038 0.000 0.755 830 E HN 0.340 nan 8.360 nan 0.000 0.453 831 Q N -0.200 119.557 119.800 -0.072 0.000 2.119 831 Q HA -0.106 4.233 4.340 -0.001 0.000 0.201 831 Q C 2.151 178.093 176.000 -0.097 0.000 0.972 831 Q CA 1.154 56.920 55.803 -0.060 0.000 0.847 831 Q CB 0.098 28.805 28.738 -0.052 0.000 0.903 831 Q HN 0.146 nan 8.270 nan 0.000 0.433 832 V N 0.088 119.887 119.914 -0.192 0.000 2.255 832 V HA -0.229 3.890 4.120 -0.001 0.000 0.243 832 V C 2.147 177.911 176.094 -0.551 0.000 1.038 832 V CA 2.090 64.148 62.300 -0.405 0.000 1.008 832 V CB -0.809 30.754 31.823 -0.433 0.000 0.645 832 V HN 0.395 nan 8.190 nan 0.000 0.449 833 T N -0.126 114.213 114.554 -0.358 0.000 2.649 833 T HA -0.327 4.022 4.350 -0.001 0.000 0.268 833 T C 1.875 176.556 174.700 -0.033 0.000 1.036 833 T CA 2.267 64.264 62.100 -0.171 0.000 1.157 833 T CB -0.291 68.538 68.868 -0.065 0.000 0.861 833 T HN 0.596 nan 8.240 nan 0.000 0.445 834 E N 1.207 121.388 120.200 -0.032 0.000 2.085 834 E HA -0.100 4.249 4.350 -0.001 0.000 0.194 834 E C 2.213 178.870 176.600 0.094 0.000 0.994 834 E CA 1.453 57.871 56.400 0.031 0.000 0.801 834 E CB -0.527 29.181 29.700 0.014 0.000 0.743 834 E HN 0.474 nan 8.360 nan 0.000 0.453 835 A N -0.185 122.693 122.820 0.096 0.000 1.898 835 A HA -0.094 4.225 4.320 -0.001 0.000 0.216 835 A C 1.997 179.800 177.584 0.364 0.000 1.181 835 A CA 1.306 53.471 52.037 0.212 0.000 0.620 835 A CB -0.792 18.331 19.000 0.204 0.000 0.819 835 A HN 0.360 nan 8.150 nan 0.000 0.442 836 F N -0.125 119.859 119.950 0.057 0.000 2.134 836 F HA -0.052 4.474 4.527 -0.001 0.000 0.299 836 F C 2.374 178.265 175.800 0.151 0.000 1.097 836 F CA 1.142 59.200 58.000 0.097 0.000 1.264 836 F CB -0.949 38.064 39.000 0.021 0.000 1.001 836 F HN 0.240 nan 8.300 nan 0.000 0.479 837 R N 0.403 121.082 120.500 0.298 0.000 2.081 837 R HA -0.175 4.164 4.340 -0.001 0.000 0.235 837 R C 2.231 178.629 176.300 0.162 0.000 1.131 837 R CA 1.689 57.897 56.100 0.180 0.000 0.960 837 R CB -0.312 30.059 30.300 0.118 0.000 0.856 837 R HN 0.328 nan 8.270 nan 0.000 0.436 838 E N -0.606 119.709 120.200 0.191 0.000 2.107 838 E HA -0.184 4.165 4.350 -0.001 0.000 0.191 838 E C 1.629 178.364 176.600 0.225 0.000 0.982 838 E CA 0.733 57.236 56.400 0.171 0.000 0.809 838 E CB -0.128 29.668 29.700 0.160 0.000 0.756 838 E HN 0.331 nan 8.360 nan 0.000 0.459 839 F N 1.073 121.095 119.950 0.121 0.000 2.202 839 F HA -0.145 4.381 4.527 -0.001 0.000 0.301 839 F C 2.071 178.000 175.800 0.216 0.000 1.082 839 F CA 1.635 59.715 58.000 0.134 0.000 1.313 839 F CB -0.302 38.747 39.000 0.081 0.000 1.024 839 F HN -0.088 nan 8.300 nan 0.000 0.495 840 T N -0.606 113.946 114.554 -0.003 0.000 3.023 840 T HA 0.110 4.459 4.350 -0.001 0.000 0.253 840 T C 0.661 175.279 174.700 -0.136 0.000 1.038 840 T CA 0.002 61.964 62.100 -0.230 0.000 0.962 840 T CB -0.074 68.732 68.868 -0.103 0.000 1.018 840 T HN 0.227 nan 8.240 nan 0.000 0.521 841 K N 0.469 120.857 120.400 -0.020 0.000 3.016 841 K HA -0.216 4.103 4.320 -0.001 0.000 0.262 841 K C 0.889 177.480 176.600 -0.016 0.000 1.043 841 K CA 0.336 56.620 56.287 -0.005 0.000 0.761 841 K CB -1.853 30.640 32.500 -0.013 0.000 1.230 841 K HN 0.530 nan 8.250 nan 0.000 0.485 842 G N 0.797 109.594 108.800 -0.006 0.000 2.200 842 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.267 842 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.267 842 G C 0.014 174.888 174.900 -0.042 0.000 0.993 842 G CA 0.421 45.517 45.100 -0.007 0.000 0.701 842 G HN 0.523 nan 8.290 nan 0.000 0.524 843 N N 0.359 119.006 118.700 -0.090 0.000 2.418 843 N HA 0.102 4.841 4.740 -0.001 0.000 0.277 843 N C 1.533 176.972 175.510 -0.118 0.000 1.317 843 N CA 0.379 53.357 53.050 -0.119 0.000 0.922 843 N CB 0.637 39.013 38.487 -0.185 0.000 1.194 843 N HN 0.413 nan 8.380 nan 0.000 0.485 844 Q N 3.339 123.092 119.800 -0.078 0.000 2.084 844 Q HA -0.065 4.274 4.340 -0.001 0.000 0.202 844 Q C 1.050 177.001 176.000 -0.083 0.000 0.978 844 Q CA 1.573 57.340 55.803 -0.061 0.000 0.844 844 Q CB -0.010 28.704 28.738 -0.040 0.000 0.898 844 Q HN 0.581 nan 8.270 nan 0.000 0.426 845 N N -0.289 118.351 118.700 -0.100 0.000 2.104 845 N HA -0.132 4.607 4.740 -0.001 0.000 0.190 845 N C 1.760 177.163 175.510 -0.177 0.000 1.024 845 N CA 1.358 54.339 53.050 -0.116 0.000 0.853 845 N CB -0.240 38.183 38.487 -0.106 0.000 1.008 845 N HN 0.334 nan 8.380 nan 0.000 0.424 846 I N 0.571 120.991 120.570 -0.251 0.000 2.202 846 I HA -0.224 3.945 4.170 -0.001 0.000 0.242 846 I C 1.835 177.741 176.117 -0.352 0.000 1.091 846 I CA 0.532 61.576 61.300 -0.427 0.000 1.368 846 I CB -0.180 37.446 38.000 -0.624 0.000 1.058 846 I HN 0.037 nan 8.210 nan 0.000 0.410 847 L N 0.639 121.764 121.223 -0.163 0.000 1.956 847 L HA -0.257 4.082 4.340 -0.001 0.000 0.216 847 L C 2.545 179.416 176.870 0.002 0.000 1.073 847 L CA 2.120 56.955 54.840 -0.008 0.000 0.762 847 L CB -1.217 40.852 42.059 0.017 0.000 0.889 847 L HN 0.198 nan 8.230 nan 0.000 0.433 848 I N -0.417 120.132 120.570 -0.035 0.000 2.151 848 I HA -0.359 3.811 4.170 -0.001 0.000 0.243 848 I C 2.650 178.746 176.117 -0.036 0.000 1.080 848 I CA 1.489 62.774 61.300 -0.025 0.000 1.339 848 I CB -0.513 37.465 38.000 -0.035 0.000 1.039 848 I HN 0.277 nan 8.210 nan 0.000 0.409 849 A N 0.155 122.918 122.820 -0.094 0.000 1.873 849 A HA -0.276 4.043 4.320 -0.001 0.000 0.218 849 A C 2.235 179.793 177.584 -0.044 0.000 1.193 849 A CA 1.923 53.891 52.037 -0.115 0.000 0.629 849 A CB -1.158 17.715 19.000 -0.211 0.000 0.826 849 A HN 0.402 nan 8.150 nan 0.000 0.447 850 Y N -0.429 119.858 120.300 -0.022 0.000 2.128 850 Y HA -0.173 4.377 4.550 -0.001 0.000 0.284 850 Y C 2.633 178.513 175.900 -0.034 0.000 1.154 850 Y CA 1.410 59.507 58.100 -0.006 0.000 1.149 850 Y CB -0.615 37.912 38.460 0.112 0.000 0.976 850 Y HN 0.261 nan 8.280 nan 0.000 0.505 851 R N 0.722 121.309 120.500 0.146 0.000 2.083 851 R HA -0.173 4.166 4.340 -0.001 0.000 0.237 851 R C 1.498 177.806 176.300 0.014 0.000 1.137 851 R CA 2.009 58.150 56.100 0.068 0.000 0.951 851 R CB -0.514 29.818 30.300 0.053 0.000 0.851 851 R HN 0.355 nan 8.270 nan 0.000 0.434 852 D N -0.202 120.199 120.400 0.001 0.000 2.144 852 D HA -0.155 4.484 4.640 -0.001 0.000 0.200 852 D C 1.976 178.248 176.300 -0.046 0.000 0.978 852 D CA 0.861 54.848 54.000 -0.023 0.000 0.833 852 D CB -0.189 40.598 40.800 -0.022 0.000 0.961 852 D HN 0.097 nan 8.370 nan 0.000 0.470 853 R N 1.273 121.743 120.500 -0.050 0.000 2.073 853 R HA -0.051 4.288 4.340 -0.001 0.000 0.234 853 R C 2.338 178.524 176.300 -0.190 0.000 1.134 853 R CA 1.009 57.048 56.100 -0.102 0.000 0.952 853 R CB -0.931 29.307 30.300 -0.104 0.000 0.850 853 R HN 0.160 nan 8.270 nan 0.000 0.433 854 L N 0.502 121.624 121.223 -0.168 0.000 2.042 854 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 854 L C 2.457 179.215 176.870 -0.188 0.000 1.076 854 L CA 1.714 56.430 54.840 -0.208 0.000 0.749 854 L CB -0.521 41.456 42.059 -0.137 0.000 0.893 854 L HN 0.274 nan 8.230 nan 0.000 0.432 855 K N 0.023 120.350 120.400 -0.122 0.000 2.063 855 K HA -0.186 4.133 4.320 -0.001 0.000 0.208 855 K C 2.199 178.718 176.600 -0.135 0.000 1.048 855 K CA 1.508 57.737 56.287 -0.097 0.000 0.928 855 K CB -0.208 32.260 32.500 -0.052 0.000 0.713 855 K HN 0.295 nan 8.250 nan 0.000 0.442 856 A N 1.546 124.270 122.820 -0.161 0.000 1.902 856 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 856 A C 2.117 179.428 177.584 -0.456 0.000 1.181 856 A CA 1.267 53.202 52.037 -0.169 0.000 0.623 856 A CB -0.572 18.405 19.000 -0.039 0.000 0.818 856 A HN 0.193 nan 8.150 nan 0.000 0.443 857 I N -0.865 119.272 120.570 -0.722 0.000 2.286 857 I HA -0.253 3.916 4.170 -0.001 0.000 0.248 857 I C 2.654 178.461 176.117 -0.516 0.000 1.115 857 I CA 1.809 62.517 61.300 -0.987 0.000 1.392 857 I CB -0.275 37.254 38.000 -0.786 0.000 1.065 857 I HN 0.402 nan 8.210 nan 0.000 0.418 858 R N 1.525 121.841 120.500 -0.308 0.000 2.090 858 R HA -0.060 4.279 4.340 -0.001 0.000 0.228 858 R C 2.337 178.570 176.300 -0.112 0.000 1.110 858 R CA 1.370 57.369 56.100 -0.169 0.000 0.973 858 R CB -0.284 29.961 30.300 -0.091 0.000 0.869 858 R HN 0.272 nan 8.270 nan 0.000 0.440 859 A N 0.103 122.861 122.820 -0.103 0.000 1.883 859 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 859 A C 2.164 179.737 177.584 -0.019 0.000 1.186 859 A CA 2.092 54.105 52.037 -0.038 0.000 0.624 859 A CB -1.112 17.875 19.000 -0.021 0.000 0.822 859 A HN 0.500 nan 8.150 nan 0.000 0.444 860 T N 0.451 114.979 114.554 -0.044 0.000 2.788 860 T HA -0.056 4.294 4.350 -0.001 0.000 0.268 860 T C 1.775 176.463 174.700 -0.019 0.000 1.044 860 T CA 1.306 63.417 62.100 0.018 0.000 1.139 860 T CB -0.360 68.590 68.868 0.135 0.000 0.867 860 T HN 0.342 nan 8.240 nan 0.000 0.454 861 L N 0.626 121.766 121.223 -0.137 0.000 2.131 861 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 861 L C 2.709 179.651 176.870 0.120 0.000 1.092 861 L CA 1.367 56.087 54.840 -0.201 0.000 0.759 861 L CB -0.521 41.214 42.059 -0.539 0.000 0.903 861 L HN 0.346 nan 8.230 nan 0.000 0.435 862 E N 0.285 120.546 120.200 0.102 0.000 2.058 862 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 862 E C 2.203 178.883 176.600 0.134 0.000 0.997 862 E CA 1.416 57.900 56.400 0.141 0.000 0.801 862 E CB -0.126 29.627 29.700 0.087 0.000 0.746 862 E HN 0.483 nan 8.360 nan 0.000 0.450 863 I N 0.774 121.406 120.570 0.103 0.000 2.315 863 I HA -0.145 4.024 4.170 -0.001 0.000 0.248 863 I C 1.484 177.678 176.117 0.128 0.000 1.117 863 I CA 0.112 61.471 61.300 0.098 0.000 1.404 863 I CB -0.078 37.970 38.000 0.079 0.000 1.071 863 I HN -0.067 nan 8.210 nan 0.000 0.419 864 S N 1.977 117.774 115.700 0.162 0.000 2.509 864 S HA 0.053 4.522 4.470 -0.001 0.000 0.287 864 S C -1.394 173.347 174.600 0.234 0.000 1.248 864 S CA -1.196 57.121 58.200 0.194 0.000 1.089 864 S CB 0.576 63.898 63.200 0.203 0.000 0.900 864 S HN -0.043 nan 8.310 nan 0.000 0.496 865 P HA -0.073 nan 4.420 nan 0.000 0.217 865 P C 1.123 178.544 177.300 0.202 0.000 1.150 865 P CA 0.820 64.015 63.100 0.158 0.000 0.832 865 P CB -0.036 31.742 31.700 0.129 0.000 0.787 866 F N -0.675 119.350 119.950 0.125 0.000 2.102 866 F HA -0.193 4.333 4.527 -0.001 0.000 0.298 866 F C 2.104 178.068 175.800 0.273 0.000 1.105 866 F CA 1.267 59.360 58.000 0.155 0.000 1.239 866 F CB -0.829 38.182 39.000 0.019 0.000 0.991 866 F HN -0.215 nan 8.300 nan 0.000 0.474 867 F N 2.641 122.713 119.950 0.203 0.000 2.075 867 F HA -0.184 4.342 4.527 -0.001 0.000 0.297 867 F C 2.433 178.316 175.800 0.138 0.000 1.113 867 F CA 2.164 60.229 58.000 0.109 0.000 1.218 867 F CB -0.907 38.135 39.000 0.071 0.000 0.984 867 F HN 0.057 nan 8.300 nan 0.000 0.472 868 K N -0.133 120.297 120.400 0.051 0.000 2.519 868 K HA -0.121 4.198 4.320 -0.001 0.000 0.196 868 K C 1.284 177.787 176.600 -0.161 0.000 1.041 868 K CA 1.326 57.553 56.287 -0.100 0.000 0.954 868 K CB -1.325 31.159 32.500 -0.027 0.000 0.774 868 K HN 0.505 nan 8.250 nan 0.000 0.480 869 C N -1.234 117.973 119.300 -0.155 0.000 3.255 869 C HA 0.408 4.867 4.460 -0.001 0.000 0.282 869 C C -0.114 174.605 174.990 -0.451 0.000 1.441 869 C CA -1.112 57.752 59.018 -0.258 0.000 1.785 869 C CB -1.532 26.066 27.740 -0.237 0.000 2.583 869 C HN 0.195 nan 8.230 nan 0.000 0.615 870 H N 1.043 119.924 119.070 -0.314 0.000 2.529 870 H HA 0.524 5.079 4.556 -0.001 0.000 0.348 870 H C -0.433 174.855 175.328 -0.067 0.000 1.152 870 H CA -0.092 55.807 56.048 -0.247 0.000 1.202 870 H CB 1.026 30.544 29.762 -0.407 0.000 1.562 870 H HN 0.362 nan 8.280 nan 0.000 0.515 871 E N 2.706 122.950 120.200 0.074 0.000 2.052 871 E HA 0.198 4.547 4.350 -0.001 0.000 0.283 871 E C -0.933 175.773 176.600 0.177 0.000 1.071 871 E CA -0.429 56.039 56.400 0.114 0.000 0.851 871 E CB 0.425 30.156 29.700 0.052 0.000 1.066 871 E HN 0.325 nan 8.360 nan 0.000 0.396 872 V N 7.351 127.397 119.914 0.221 0.000 2.258 872 V HA 0.204 4.323 4.120 -0.001 0.000 0.258 872 V C 0.040 176.281 176.094 0.246 0.000 1.121 872 V CA -0.404 62.062 62.300 0.277 0.000 0.942 872 V CB -0.101 31.903 31.823 0.302 0.000 1.170 872 V HN 0.613 nan 8.190 nan 0.000 0.487 873 I N 2.498 123.164 120.570 0.159 0.000 2.648 873 I HA 0.597 4.766 4.170 -0.001 0.000 0.304 873 I C 1.352 177.504 176.117 0.059 0.000 1.009 873 I CA -0.011 61.327 61.300 0.064 0.000 1.114 873 I CB 1.176 39.166 38.000 -0.016 0.000 1.293 873 I HN 0.663 nan 8.210 nan 0.000 0.449 874 G N 3.816 112.621 108.800 0.009 0.000 2.196 874 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.268 874 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.268 874 G C 0.420 175.302 174.900 -0.029 0.000 0.975 874 G CA 0.761 45.857 45.100 -0.006 0.000 0.648 874 G HN 0.901 nan 8.290 nan 0.000 0.538 875 S N -1.044 114.652 115.700 -0.007 0.000 2.669 875 S HA 0.828 5.297 4.470 -0.001 0.000 0.270 875 S C 0.122 174.692 174.600 -0.049 0.000 1.225 875 S CA 0.590 58.732 58.200 -0.097 0.000 0.991 875 S CB 2.243 65.397 63.200 -0.077 0.000 0.987 875 S HN 0.824 nan 8.310 nan 0.000 0.552 876 S N -0.030 115.617 115.700 -0.089 0.000 2.595 876 S HA 0.575 5.044 4.470 -0.001 0.000 0.281 876 S C -1.164 173.425 174.600 -0.018 0.000 1.117 876 S CA -0.788 57.383 58.200 -0.049 0.000 0.873 876 S CB 1.023 64.189 63.200 -0.056 0.000 1.108 876 S HN 0.684 nan 8.310 nan 0.000 0.477 877 L N 2.294 123.516 121.223 -0.001 0.000 2.282 877 L HA 0.566 4.905 4.340 -0.001 0.000 0.288 877 L C -1.011 175.891 176.870 0.054 0.000 1.033 877 L CA -0.689 54.133 54.840 -0.031 0.000 0.807 877 L CB 1.228 43.204 42.059 -0.138 0.000 1.209 877 L HN 0.418 nan 8.230 nan 0.000 0.423 878 L N 4.408 125.646 121.223 0.024 0.000 2.276 878 L HA 0.494 4.833 4.340 -0.001 0.000 0.286 878 L C -1.011 175.939 176.870 0.133 0.000 1.024 878 L CA 0.265 55.176 54.840 0.118 0.000 0.826 878 L CB 0.562 42.683 42.059 0.103 0.000 1.211 878 L HN 0.226 nan 8.230 nan 0.000 0.422 879 F N 6.021 125.900 119.950 -0.118 0.000 2.408 879 F HA 0.562 5.088 4.527 -0.002 0.000 0.344 879 F C 0.126 175.999 175.800 0.121 0.000 1.112 879 F CA -0.623 57.318 58.000 -0.097 0.000 1.096 879 F CB 1.091 39.789 39.000 -0.504 0.000 1.129 879 F HN 0.241 nan 8.300 nan 0.000 0.486 880 I N 4.027 124.834 120.570 0.394 0.000 2.533 880 I HA 0.339 4.508 4.170 -0.001 0.000 0.290 880 I C -0.659 175.478 176.117 0.033 0.000 1.056 880 I CA -0.642 60.641 61.300 -0.027 0.000 1.057 880 I CB 1.988 39.654 38.000 -0.557 0.000 1.240 880 I HN 0.663 nan 8.210 nan 0.000 0.423 881 H N 3.341 122.385 119.070 -0.042 0.000 2.980 881 H HA 0.665 5.220 4.556 -0.001 0.000 0.367 881 H C -2.144 173.229 175.328 0.076 0.000 1.206 881 H CA -0.872 55.225 56.048 0.081 0.000 1.126 881 H CB 2.658 32.376 29.762 -0.073 0.000 1.838 881 H HN 0.602 nan 8.280 nan 0.000 0.552 882 D N 0.681 121.301 120.400 0.368 0.000 2.758 882 D HA 0.189 4.828 4.640 -0.001 0.000 0.279 882 D C 0.485 176.889 176.300 0.173 0.000 1.111 882 D CA -1.031 53.108 54.000 0.231 0.000 1.109 882 D CB 1.341 42.306 40.800 0.276 0.000 1.428 882 D HN 0.484 nan 8.370 nan 0.000 0.586 883 K N -1.058 119.401 120.400 0.100 0.000 2.362 883 K HA -0.007 4.312 4.320 -0.001 0.000 0.200 883 K C 0.975 177.593 176.600 0.031 0.000 1.046 883 K CA 0.934 57.254 56.287 0.055 0.000 0.952 883 K CB 0.022 32.544 32.500 0.037 0.000 0.753 883 K HN 0.132 nan 8.250 nan 0.000 0.466 884 K N 0.531 120.953 120.400 0.035 0.000 2.458 884 K HA 0.041 4.360 4.320 -0.001 0.000 0.194 884 K C -0.445 176.149 176.600 -0.011 0.000 1.024 884 K CA 0.247 56.536 56.287 0.003 0.000 1.108 884 K CB 0.282 32.775 32.500 -0.011 0.000 0.846 884 K HN 0.103 nan 8.250 nan 0.000 0.518 885 E N 0.012 120.211 120.200 -0.002 0.000 2.971 885 E HA -0.287 4.062 4.350 -0.001 0.000 0.278 885 E C -0.362 176.213 176.600 -0.042 0.000 1.009 885 E CA 0.335 56.707 56.400 -0.047 0.000 0.862 885 E CB -1.126 28.526 29.700 -0.080 0.000 1.436 885 E HN 0.448 nan 8.360 nan 0.000 0.434 886 Q N 0.225 120.035 119.800 0.017 0.000 2.304 886 Q HA 0.469 4.808 4.340 -0.001 0.000 0.260 886 Q C -0.807 175.316 176.000 0.206 0.000 0.965 886 Q CA 0.420 56.236 55.803 0.021 0.000 0.898 886 Q CB 0.930 29.587 28.738 -0.135 0.000 1.196 886 Q HN 0.255 nan 8.270 nan 0.000 0.402 887 A N 4.569 127.454 122.820 0.109 0.000 2.442 887 A HA 0.568 4.887 4.320 -0.001 0.000 0.284 887 A C -1.423 176.239 177.584 0.130 0.000 1.058 887 A CA -0.717 51.362 52.037 0.069 0.000 0.738 887 A CB 1.279 19.961 19.000 -0.531 0.000 1.242 887 A HN 0.763 nan 8.150 nan 0.000 0.421 888 K N 0.398 121.006 120.400 0.346 0.000 2.433 888 K HA 0.846 5.165 4.320 -0.001 0.000 0.252 888 K C -1.232 175.282 176.600 -0.143 0.000 1.015 888 K CA -0.764 55.488 56.287 -0.058 0.000 0.860 888 K CB 2.774 34.980 32.500 -0.489 0.000 1.359 888 K HN 0.443 nan 8.250 nan 0.000 0.452 889 V N 0.591 120.150 119.914 -0.590 0.000 2.841 889 V HA 0.534 4.653 4.120 -0.001 0.000 0.310 889 V C -1.224 174.532 176.094 -0.563 0.000 1.090 889 V CA -1.000 60.980 62.300 -0.534 0.000 0.930 889 V CB 1.740 33.111 31.823 -0.754 0.000 1.014 889 V HN 0.674 nan 8.190 nan 0.000 0.425 890 W N 2.399 123.623 121.300 -0.125 0.000 3.083 890 W HA 0.622 5.281 4.660 -0.002 0.000 0.333 890 W C -0.791 175.712 176.519 -0.027 0.000 1.217 890 W CA -0.928 56.417 57.345 0.001 0.000 1.170 890 W CB 2.362 31.854 29.460 0.053 0.000 1.437 890 W HN 0.410 nan 8.180 nan 0.000 0.557 891 M N 3.472 123.260 119.600 0.314 0.000 2.113 891 M HA 0.391 4.870 4.480 -0.001 0.000 0.352 891 M C -0.092 176.327 176.300 0.198 0.000 1.170 891 M CA -0.254 55.183 55.300 0.228 0.000 1.053 891 M CB 0.876 33.666 32.600 0.317 0.000 1.601 891 M HN 0.290 nan 8.290 nan 0.000 0.459 892 I N -1.356 119.159 120.570 -0.091 0.000 3.145 892 I HA 0.730 4.899 4.170 -0.001 0.000 0.313 892 I C -0.865 174.838 176.117 -0.690 0.000 1.122 892 I CA -0.955 60.208 61.300 -0.229 0.000 0.987 892 I CB 2.117 40.100 38.000 -0.030 0.000 1.236 892 I HN 0.608 nan 8.210 nan 0.000 0.453 893 D N 1.782 121.868 120.400 -0.523 0.000 4.693 893 D HA -0.193 4.446 4.640 -0.001 0.000 0.242 893 D C -1.163 174.738 176.300 -0.664 0.000 1.084 893 D CA 0.787 54.548 54.000 -0.398 0.000 1.227 893 D CB -0.552 40.127 40.800 -0.201 0.000 0.779 893 D HN 0.590 nan 8.370 nan 0.000 0.380 894 F N 0.852 120.819 119.950 0.029 0.000 2.805 894 F HA 0.390 4.916 4.527 -0.002 0.000 0.317 894 F C 2.089 177.894 175.800 0.007 0.000 1.146 894 F CA -0.024 57.990 58.000 0.023 0.000 1.265 894 F CB 0.737 39.730 39.000 -0.011 0.000 0.992 894 F HN 0.356 nan 8.300 nan 0.000 0.511 895 G N 0.486 109.333 108.800 0.078 0.000 2.462 895 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.220 895 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.220 895 G C 1.294 176.231 174.900 0.063 0.000 1.121 895 G CA 0.665 45.789 45.100 0.040 0.000 0.758 895 G HN 0.294 nan 8.290 nan 0.000 0.559 896 K N 0.098 120.551 120.400 0.087 0.000 2.792 896 K HA 0.221 4.540 4.320 -0.001 0.000 0.207 896 K C -0.696 175.982 176.600 0.131 0.000 1.103 896 K CA -0.119 56.221 56.287 0.088 0.000 1.048 896 K CB 1.278 33.812 32.500 0.057 0.000 0.777 896 K HN -0.009 nan 8.250 nan 0.000 0.468 897 T N 1.665 116.338 114.554 0.198 0.000 2.779 897 T HA 0.321 4.670 4.350 -0.001 0.000 0.280 897 T C -0.313 174.545 174.700 0.264 0.000 0.987 897 T CA -0.474 61.783 62.100 0.262 0.000 0.966 897 T CB 1.463 70.575 68.868 0.407 0.000 0.933 897 T HN 0.283 nan 8.240 nan 0.000 0.442 898 T N 1.518 116.221 114.554 0.248 0.000 2.952 898 T HA 0.616 4.965 4.350 -0.001 0.000 0.305 898 T C -3.226 171.476 174.700 0.004 0.000 1.064 898 T CA -2.280 59.925 62.100 0.174 0.000 1.008 898 T CB 2.040 70.957 68.868 0.082 0.000 1.078 898 T HN 0.195 nan 8.240 nan 0.000 0.459 899 P HA 0.224 nan 4.420 nan 0.000 0.271 899 P C 0.170 177.255 177.300 -0.359 0.000 1.216 899 P CA -0.517 62.161 63.100 -0.704 0.000 0.771 899 P CB 0.744 32.191 31.700 -0.422 0.000 0.864 900 L N 4.336 125.338 121.223 -0.369 0.000 2.474 900 L HA 0.177 4.516 4.340 -0.001 0.000 0.259 900 L C -1.519 175.256 176.870 -0.157 0.000 1.232 900 L CA -1.540 53.179 54.840 -0.202 0.000 0.821 900 L CB -0.766 41.182 42.059 -0.184 0.000 1.108 900 L HN 0.271 nan 8.230 nan 0.000 0.495 901 P HA 0.024 nan 4.420 nan 0.000 0.272 901 P C -0.730 176.523 177.300 -0.078 0.000 1.254 901 P CA -0.485 62.571 63.100 -0.074 0.000 0.795 901 P CB 0.361 32.031 31.700 -0.049 0.000 1.022 902 E N 0.356 120.522 120.200 -0.058 0.000 2.502 902 E HA 0.226 4.575 4.350 -0.001 0.000 0.261 902 E C 1.187 177.757 176.600 -0.049 0.000 0.974 902 E CA 1.435 57.805 56.400 -0.050 0.000 0.936 902 E CB -0.791 28.890 29.700 -0.032 0.000 0.926 902 E HN 0.701 nan 8.360 nan 0.000 0.459 903 G N 3.083 111.854 108.800 -0.048 0.000 2.187 903 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.261 903 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.261 903 G C 0.201 175.070 174.900 -0.052 0.000 1.000 903 G CA 0.805 45.880 45.100 -0.042 0.000 0.718 903 G HN 0.573 nan 8.290 nan 0.000 0.519 904 Q N -0.817 118.941 119.800 -0.070 0.000 2.248 904 Q HA 0.755 5.095 4.340 -0.001 0.000 0.263 904 Q C -0.383 175.555 176.000 -0.104 0.000 1.007 904 Q CA -0.385 55.371 55.803 -0.078 0.000 0.877 904 Q CB 1.635 30.327 28.738 -0.077 0.000 1.315 904 Q HN 0.202 nan 8.270 nan 0.000 0.454 905 T N 1.273 115.760 114.554 -0.110 0.000 2.894 905 T HA 0.507 4.856 4.350 -0.001 0.000 0.309 905 T C -1.243 173.342 174.700 -0.192 0.000 1.208 905 T CA -0.578 61.435 62.100 -0.145 0.000 1.016 905 T CB 0.869 69.670 68.868 -0.112 0.000 1.192 905 T HN 0.416 nan 8.240 nan 0.000 0.491 906 L N 2.098 123.136 121.223 -0.308 0.000 2.322 906 L HA 0.491 4.830 4.340 -0.001 0.000 0.269 906 L C 1.058 177.610 176.870 -0.529 0.000 1.012 906 L CA -0.850 53.712 54.840 -0.463 0.000 0.815 906 L CB 1.740 43.356 42.059 -0.738 0.000 1.295 906 L HN 0.615 nan 8.230 nan 0.000 0.438 907 Q N -0.138 119.409 119.800 -0.421 0.000 2.324 907 Q HA 0.046 4.385 4.340 -0.001 0.000 0.207 907 Q C 0.224 176.151 176.000 -0.122 0.000 0.928 907 Q CA 0.382 56.050 55.803 -0.225 0.000 0.890 907 Q CB 0.507 29.196 28.738 -0.082 0.000 1.001 907 Q HN 0.664 nan 8.270 nan 0.000 0.517 908 H N -0.180 118.884 119.070 -0.010 0.000 3.636 908 H HA -0.125 4.430 4.556 -0.001 0.000 0.179 908 H C 0.039 175.451 175.328 0.141 0.000 0.968 908 H CA 1.557 57.644 56.048 0.065 0.000 1.220 908 H CB -1.202 28.592 29.762 0.054 0.000 1.023 908 H HN 0.522 nan 8.280 nan 0.000 0.366 909 D N -0.083 120.432 120.400 0.192 0.000 2.520 909 D HA 0.237 4.876 4.640 -0.001 0.000 0.223 909 D C 0.926 177.290 176.300 0.106 0.000 1.186 909 D CA 0.599 54.693 54.000 0.156 0.000 0.821 909 D CB -0.170 40.714 40.800 0.140 0.000 1.072 909 D HN 0.230 nan 8.370 nan 0.000 0.518 910 V N -1.917 118.049 119.914 0.086 0.000 2.837 910 V HA 0.721 4.840 4.120 -0.001 0.000 0.310 910 V C -2.630 173.515 176.094 0.086 0.000 1.059 910 V CA -2.072 60.266 62.300 0.064 0.000 1.004 910 V CB 1.020 32.862 31.823 0.031 0.000 1.045 910 V HN -0.259 nan 8.190 nan 0.000 0.465 911 P HA 0.120 nan 4.420 nan 0.000 0.268 911 P C -0.968 176.407 177.300 0.125 0.000 1.205 911 P CA 0.070 63.228 63.100 0.097 0.000 0.771 911 P CB 0.218 31.950 31.700 0.053 0.000 0.858 912 W N 4.231 125.535 121.300 0.007 0.000 2.303 912 W HA 0.162 4.821 4.660 -0.002 0.000 0.318 912 W C -0.594 175.933 176.519 0.013 0.000 1.362 912 W CA 0.278 57.627 57.345 0.005 0.000 1.234 912 W CB 0.308 29.768 29.460 -0.001 0.000 1.248 912 W HN 0.353 nan 8.180 nan 0.000 0.546 913 Q N 4.252 123.616 119.800 -0.726 0.000 2.353 913 Q HA 0.104 4.443 4.340 -0.001 0.000 0.268 913 Q C -0.765 174.530 176.000 -1.175 0.000 1.045 913 Q CA -1.005 54.268 55.803 -0.883 0.000 0.811 913 Q CB 2.098 30.601 28.738 -0.392 0.000 1.305 913 Q HN 0.508 nan 8.270 nan 0.000 0.447 914 E N 0.649 120.131 120.200 -1.196 0.000 2.498 914 E HA 0.044 4.394 4.350 -0.001 0.000 0.252 914 E C 0.460 176.960 176.600 -0.167 0.000 1.025 914 E CA 1.167 57.249 56.400 -0.530 0.000 0.938 914 E CB -0.059 29.503 29.700 -0.229 0.000 0.947 914 E HN 0.875 nan 8.360 nan 0.000 0.478 915 G N 4.390 113.212 108.800 0.037 0.000 2.541 915 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.201 915 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.201 915 G C 0.797 175.729 174.900 0.053 0.000 1.026 915 G CA 0.200 45.324 45.100 0.040 0.000 0.687 915 G HN 0.638 nan 8.290 nan 0.000 0.492 916 N N 1.132 119.844 118.700 0.021 0.000 2.467 916 N HA 0.114 4.853 4.740 -0.001 0.000 0.184 916 N C 1.264 176.843 175.510 0.115 0.000 1.106 916 N CA 1.053 54.125 53.050 0.037 0.000 0.892 916 N CB -0.366 38.113 38.487 -0.014 0.000 0.969 916 N HN 0.686 nan 8.380 nan 0.000 0.454 917 R N -1.189 119.463 120.500 0.253 0.000 4.016 917 R HA -0.136 4.203 4.340 -0.001 0.000 0.385 917 R C -0.929 175.476 176.300 0.175 0.000 1.158 917 R CA 1.118 57.346 56.100 0.214 0.000 1.117 917 R CB -1.481 28.869 30.300 0.083 0.000 1.635 917 R HN 0.421 nan 8.270 nan 0.000 0.560 918 E N 1.073 121.438 120.200 0.276 0.000 2.373 918 E HA -0.013 4.336 4.350 -0.001 0.000 0.267 918 E C 0.704 177.404 176.600 0.167 0.000 1.032 918 E CA 0.626 57.133 56.400 0.178 0.000 0.889 918 E CB 0.654 30.448 29.700 0.156 0.000 0.984 918 E HN 0.272 nan 8.360 nan 0.000 0.425 919 D N 0.113 120.608 120.400 0.158 0.000 2.449 919 D HA 0.140 4.779 4.640 -0.001 0.000 0.210 919 D C 1.102 177.481 176.300 0.131 0.000 1.094 919 D CA 0.243 54.300 54.000 0.095 0.000 0.846 919 D CB 0.333 41.229 40.800 0.160 0.000 1.003 919 D HN 0.601 nan 8.370 nan 0.000 0.504 920 G N 0.269 109.193 108.800 0.207 0.000 2.179 920 G HA2 -0.459 3.501 3.960 -0.001 0.000 0.257 920 G HA3 -0.459 3.501 3.960 -0.001 0.000 0.257 920 G C 0.551 175.580 174.900 0.216 0.000 1.010 920 G CA 0.637 45.849 45.100 0.186 0.000 0.736 920 G HN 0.438 nan 8.290 nan 0.000 0.513 921 Y N 0.236 120.646 120.300 0.184 0.000 2.097 921 Y HA -0.069 4.480 4.550 -0.002 0.000 0.282 921 Y C 2.756 178.751 175.900 0.157 0.000 1.152 921 Y CA 2.274 60.470 58.100 0.161 0.000 1.136 921 Y CB -0.170 38.400 38.460 0.183 0.000 0.975 921 Y HN 0.314 nan 8.280 nan 0.000 0.498 922 L N -0.897 120.631 121.223 0.508 0.000 2.131 922 L HA -0.256 4.083 4.340 -0.001 0.000 0.210 922 L C 2.465 179.451 176.870 0.193 0.000 1.092 922 L CA 1.349 56.392 54.840 0.338 0.000 0.759 922 L CB -0.660 41.597 42.059 0.329 0.000 0.903 922 L HN 0.168 nan 8.230 nan 0.000 0.435 923 S N 0.182 115.987 115.700 0.176 0.000 2.356 923 S HA -0.145 4.324 4.470 -0.001 0.000 0.223 923 S C 2.095 176.763 174.600 0.114 0.000 1.032 923 S CA 1.255 59.530 58.200 0.124 0.000 1.005 923 S CB -0.742 62.524 63.200 0.110 0.000 0.867 923 S HN 0.611 nan 8.310 nan 0.000 0.449 924 G N 2.014 110.869 108.800 0.091 0.000 2.514 924 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.217 924 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.217 924 G C 1.398 176.316 174.900 0.031 0.000 1.198 924 G CA 1.162 46.327 45.100 0.107 0.000 0.780 924 G HN 0.424 nan 8.290 nan 0.000 0.565 925 L N 0.891 122.086 121.223 -0.047 0.000 2.083 925 L HA -0.015 4.324 4.340 -0.001 0.000 0.209 925 L C 2.150 179.011 176.870 -0.015 0.000 1.083 925 L CA 2.141 56.945 54.840 -0.060 0.000 0.752 925 L CB -0.550 41.518 42.059 0.015 0.000 0.899 925 L HN 0.118 nan 8.230 nan 0.000 0.433 926 D N -0.210 120.215 120.400 0.040 0.000 2.104 926 D HA -0.192 4.447 4.640 -0.001 0.000 0.194 926 D C 1.848 178.177 176.300 0.049 0.000 0.994 926 D CA 1.430 55.458 54.000 0.047 0.000 0.830 926 D CB -0.318 40.523 40.800 0.068 0.000 0.959 926 D HN 0.445 nan 8.370 nan 0.000 0.452 927 N N 0.390 119.141 118.700 0.086 0.000 2.244 927 N HA -0.104 4.635 4.740 -0.001 0.000 0.183 927 N C 1.836 177.389 175.510 0.072 0.000 1.016 927 N CA 0.241 53.367 53.050 0.127 0.000 0.866 927 N CB -0.130 38.512 38.487 0.259 0.000 0.980 927 N HN 0.124 nan 8.380 nan 0.000 0.430 928 L N 1.513 122.688 121.223 -0.081 0.000 2.046 928 L HA 0.007 4.346 4.340 -0.001 0.000 0.208 928 L C 2.168 179.028 176.870 -0.018 0.000 1.077 928 L CA 1.033 55.757 54.840 -0.192 0.000 0.747 928 L CB -0.804 41.053 42.059 -0.338 0.000 0.896 928 L HN 0.089 nan 8.230 nan 0.000 0.432 929 I N -0.818 119.745 120.570 -0.013 0.000 2.286 929 I HA -0.290 3.879 4.170 -0.001 0.000 0.248 929 I C 2.071 178.209 176.117 0.036 0.000 1.115 929 I CA 1.119 62.426 61.300 0.012 0.000 1.392 929 I CB -0.302 37.698 38.000 -0.001 0.000 1.065 929 I HN 0.273 nan 8.210 nan 0.000 0.418 930 D N 0.825 121.250 120.400 0.042 0.000 2.117 930 D HA -0.102 4.537 4.640 -0.001 0.000 0.198 930 D C 2.293 178.630 176.300 0.062 0.000 0.982 930 D CA 1.334 55.364 54.000 0.049 0.000 0.828 930 D CB -0.046 40.784 40.800 0.050 0.000 0.967 930 D HN 0.312 nan 8.370 nan 0.000 0.464 931 I N 0.617 121.236 120.570 0.080 0.000 2.286 931 I HA -0.246 3.923 4.170 -0.001 0.000 0.248 931 I C 2.327 178.523 176.117 0.132 0.000 1.115 931 I CA 0.732 62.091 61.300 0.099 0.000 1.392 931 I CB -0.049 38.014 38.000 0.105 0.000 1.065 931 I HN -0.045 nan 8.210 nan 0.000 0.418 932 L N -0.468 120.840 121.223 0.142 0.000 2.131 932 L HA -0.124 4.215 4.340 -0.001 0.000 0.206 932 L C 2.560 179.484 176.870 0.090 0.000 1.087 932 L CA 1.178 56.102 54.840 0.140 0.000 0.767 932 L CB -0.777 41.364 42.059 0.137 0.000 0.917 932 L HN 0.174 nan 8.230 nan 0.000 0.441 933 T N -0.792 113.801 114.554 0.066 0.000 2.684 933 T HA -0.279 4.070 4.350 -0.001 0.000 0.267 933 T C 1.774 176.500 174.700 0.043 0.000 1.036 933 T CA 1.762 63.889 62.100 0.045 0.000 1.148 933 T CB -0.164 68.725 68.868 0.035 0.000 0.863 933 T HN 0.373 nan 8.240 nan 0.000 0.436 934 E N 0.458 120.687 120.200 0.047 0.000 2.051 934 E HA -0.105 4.244 4.350 -0.001 0.000 0.192 934 E C 2.234 178.860 176.600 0.044 0.000 0.991 934 E CA 1.021 57.445 56.400 0.040 0.000 0.799 934 E CB -0.153 29.570 29.700 0.038 0.000 0.748 934 E HN 0.482 nan 8.360 nan 0.000 0.449 935 M N 0.374 120.012 119.600 0.063 0.000 2.213 935 M HA -0.124 4.355 4.480 -0.001 0.000 0.263 935 M C 2.453 178.783 176.300 0.051 0.000 1.062 935 M CA 1.536 56.876 55.300 0.067 0.000 1.105 935 M CB -0.040 32.626 32.600 0.110 0.000 1.385 935 M HN 0.121 nan 8.290 nan 0.000 0.417 936 S N -0.839 114.890 115.700 0.048 0.000 2.496 936 S HA 0.029 4.498 4.470 -0.001 0.000 0.224 936 S C 0.882 175.493 174.600 0.017 0.000 0.996 936 S CA -0.209 58.009 58.200 0.029 0.000 0.927 936 S CB -0.099 63.119 63.200 0.031 0.000 0.774 936 S HN 0.421 nan 8.310 nan 0.000 0.524 937 Q N 0.000 119.812 119.800 0.020 0.000 2.315 937 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 937 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 937 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 937 Q HN 0.000 nan 8.270 nan 0.000 0.481