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 1efy_1_A DATA FIRST_RESID 662 DATA SEQUENCE KSKLAKPIQD LIKMIFDVES MKKAMVEFEI DLQKMPLGKL SKRQIQSAYS DATA SEQUENCE ILNEVQQAVS DGGSESQILD LSNRFYTLIP HDFGMKKPPL LSNLEYIQAK DATA SEQUENCE VQMLDNLLDI EVAYSLLRGG NEDGDKDPID INYEKLRTDI KVVDKDSEEA DATA SEQUENCE KIIKQYVKNT HAATHNAYDL KVVEIFRIER EGESQRYKPF KQLHNRQLLW DATA SEQUENCE HGSRTTNFAG ILSQGLRIAP PEAPVTGYMF GKGIYFADMV SKSANYCHTS DATA SEQUENCE QADPIGLILL GEVALGNMYE LKNASHITKL PKGKHSVKGL GKTAPDPTAT DATA SEQUENCE TTLDGVEVPL GNGISTGIND TCLLYNEYIV YDVAQVNLKY LLKLKFNYKT 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 662 K HA 0.000 nan 4.320 nan 0.000 0.191 662 K C 0.000 176.593 176.600 -0.011 0.000 0.988 662 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 662 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 663 S N 0.599 116.290 115.700 -0.014 0.000 2.533 663 S HA 0.137 4.606 4.470 -0.003 0.000 0.282 663 S C 0.275 174.857 174.600 -0.031 0.000 1.304 663 S CA -0.256 57.930 58.200 -0.024 0.000 1.063 663 S CB 0.477 63.661 63.200 -0.027 0.000 0.881 663 S HN 0.453 nan 8.310 nan 0.000 0.493 664 K N 2.969 123.344 120.400 -0.041 0.000 2.365 664 K HA 0.109 4.427 4.320 -0.003 0.000 0.197 664 K C 0.060 176.619 176.600 -0.068 0.000 1.042 664 K CA 0.082 56.343 56.287 -0.043 0.000 0.987 664 K CB -0.077 32.403 32.500 -0.034 0.000 0.779 664 K HN 0.380 nan 8.250 nan 0.000 0.484 665 L N 1.269 122.428 121.223 -0.107 0.000 2.473 665 L HA 0.089 4.427 4.340 -0.003 0.000 0.268 665 L C 0.484 177.312 176.870 -0.069 0.000 1.215 665 L CA -0.069 54.684 54.840 -0.145 0.000 0.823 665 L CB 0.068 41.988 42.059 -0.232 0.000 1.099 665 L HN 0.064 nan 8.230 nan 0.000 0.483 666 A N 2.128 124.920 122.820 -0.046 0.000 2.407 666 A HA 0.182 4.500 4.320 -0.003 0.000 0.248 666 A C 1.399 178.998 177.584 0.025 0.000 1.082 666 A CA -0.237 51.802 52.037 0.002 0.000 0.785 666 A CB -0.060 18.957 19.000 0.030 0.000 1.020 666 A HN 0.851 nan 8.150 nan 0.000 0.489 667 K N 1.465 121.883 120.400 0.029 0.000 2.049 667 K HA -0.205 4.114 4.320 -0.003 0.000 0.219 667 K C -0.927 175.719 176.600 0.076 0.000 1.056 667 K CA 2.596 58.907 56.287 0.040 0.000 0.946 667 K CB -1.021 31.498 32.500 0.033 0.000 0.723 667 K HN 0.572 nan 8.250 nan 0.000 0.453 668 P HA -0.140 nan 4.420 nan 0.000 0.216 668 P C 1.136 178.608 177.300 0.286 0.000 1.150 668 P CA 1.319 64.553 63.100 0.224 0.000 0.837 668 P CB 0.031 31.870 31.700 0.231 0.000 0.786 669 I N -1.069 119.639 120.570 0.230 0.000 2.353 669 I HA -0.231 3.937 4.170 -0.003 0.000 0.248 669 I C 2.451 178.579 176.117 0.018 0.000 1.119 669 I CA 1.324 62.674 61.300 0.084 0.000 1.417 669 I CB -0.600 37.420 38.000 0.034 0.000 1.078 669 I HN 0.002 nan 8.210 nan 0.000 0.421 670 Q N 0.581 120.397 119.800 0.027 0.000 2.050 670 Q HA -0.220 4.119 4.340 -0.003 0.000 0.202 670 Q C 1.642 177.667 176.000 0.042 0.000 0.980 670 Q CA 1.513 57.330 55.803 0.022 0.000 0.840 670 Q CB -0.097 28.650 28.738 0.016 0.000 0.898 670 Q HN 0.462 nan 8.270 nan 0.000 0.424 671 D N 0.385 120.817 120.400 0.053 0.000 2.264 671 D HA -0.106 4.533 4.640 -0.003 0.000 0.208 671 D C 1.747 178.070 176.300 0.039 0.000 0.966 671 D CA 0.505 54.538 54.000 0.054 0.000 0.864 671 D CB 0.086 40.926 40.800 0.068 0.000 0.933 671 D HN 0.119 nan 8.370 nan 0.000 0.499 672 L N 0.428 121.655 121.223 0.007 0.000 2.095 672 L HA -0.059 4.279 4.340 -0.003 0.000 0.204 672 L C 1.889 178.744 176.870 -0.024 0.000 1.080 672 L CA 1.042 55.834 54.840 -0.081 0.000 0.759 672 L CB -0.247 41.621 42.059 -0.318 0.000 0.914 672 L HN -0.135 nan 8.230 nan 0.000 0.439 673 I N 0.105 120.706 120.570 0.051 0.000 2.179 673 I HA -0.277 3.892 4.170 -0.003 0.000 0.242 673 I C 2.421 178.671 176.117 0.220 0.000 1.088 673 I CA 1.403 62.811 61.300 0.180 0.000 1.357 673 I CB -1.229 36.900 38.000 0.215 0.000 1.051 673 I HN 0.345 nan 8.210 nan 0.000 0.409 674 K N 0.106 120.587 120.400 0.135 0.000 2.063 674 K HA -0.198 4.121 4.320 -0.003 0.000 0.208 674 K C 2.142 178.807 176.600 0.108 0.000 1.048 674 K CA 1.488 57.847 56.287 0.121 0.000 0.928 674 K CB -0.236 32.307 32.500 0.072 0.000 0.713 674 K HN 0.280 nan 8.250 nan 0.000 0.442 675 M N 0.848 120.484 119.600 0.061 0.000 2.175 675 M HA -0.134 4.344 4.480 -0.003 0.000 0.264 675 M C 1.974 178.283 176.300 0.014 0.000 1.063 675 M CA 1.543 56.859 55.300 0.026 0.000 1.119 675 M CB 0.025 32.620 32.600 -0.008 0.000 1.377 675 M HN 0.112 nan 8.290 nan 0.000 0.415 676 I N -0.433 120.133 120.570 -0.006 0.000 2.252 676 I HA -0.251 3.918 4.170 -0.003 0.000 0.245 676 I C 0.969 176.991 176.117 -0.159 0.000 1.102 676 I CA 1.220 62.458 61.300 -0.104 0.000 1.385 676 I CB -0.125 37.765 38.000 -0.184 0.000 1.064 676 I HN 0.197 nan 8.210 nan 0.000 0.414 677 F N 0.309 120.288 119.950 0.049 0.000 2.645 677 F HA 0.123 4.649 4.527 -0.003 0.000 0.300 677 F C 0.565 176.400 175.800 0.057 0.000 1.115 677 F CA -0.574 57.459 58.000 0.056 0.000 1.355 677 F CB -0.443 38.581 39.000 0.040 0.000 1.026 677 F HN -0.091 nan 8.300 nan 0.000 0.536 678 D N 0.146 120.651 120.400 0.175 0.000 2.412 678 D HA 0.031 4.670 4.640 -0.003 0.000 0.257 678 D C 1.266 177.639 176.300 0.121 0.000 1.217 678 D CA 0.252 54.326 54.000 0.123 0.000 0.897 678 D CB 1.146 41.988 40.800 0.070 0.000 1.132 678 D HN -0.035 nan 8.370 nan 0.000 0.493 679 V N 4.250 124.243 119.914 0.133 0.000 2.427 679 V HA -0.167 3.951 4.120 -0.003 0.000 0.248 679 V C 2.246 178.379 176.094 0.065 0.000 1.051 679 V CA 1.377 63.758 62.300 0.136 0.000 1.048 679 V CB -0.441 31.482 31.823 0.167 0.000 0.666 679 V HN 0.661 nan 8.190 nan 0.000 0.456 680 E N 0.160 120.385 120.200 0.043 0.000 2.153 680 E HA -0.168 4.181 4.350 -0.003 0.000 0.194 680 E C 2.452 179.046 176.600 -0.009 0.000 0.988 680 E CA 1.545 57.950 56.400 0.009 0.000 0.811 680 E CB -0.087 29.616 29.700 0.006 0.000 0.746 680 E HN 0.574 nan 8.360 nan 0.000 0.466 681 S N 0.570 116.271 115.700 0.002 0.000 2.368 681 S HA -0.086 4.382 4.470 -0.003 0.000 0.224 681 S C 1.990 176.577 174.600 -0.023 0.000 1.029 681 S CA 0.870 59.060 58.200 -0.016 0.000 0.988 681 S CB -0.091 63.107 63.200 -0.003 0.000 0.838 681 S HN 0.240 nan 8.310 nan 0.000 0.462 682 M N 1.049 120.651 119.600 0.004 0.000 2.108 682 M HA -0.151 4.327 4.480 -0.003 0.000 0.261 682 M C 2.063 178.338 176.300 -0.043 0.000 1.066 682 M CA 1.480 56.779 55.300 -0.002 0.000 1.107 682 M CB -0.433 32.181 32.600 0.024 0.000 1.356 682 M HN 0.151 nan 8.290 nan 0.000 0.406 683 K N 0.220 120.588 120.400 -0.053 0.000 2.062 683 K HA -0.122 4.197 4.320 -0.003 0.000 0.205 683 K C 2.026 178.573 176.600 -0.089 0.000 1.051 683 K CA 1.026 57.269 56.287 -0.074 0.000 0.941 683 K CB -0.164 32.297 32.500 -0.065 0.000 0.719 683 K HN 0.208 nan 8.250 nan 0.000 0.440 684 K N 1.059 121.406 120.400 -0.089 0.000 2.103 684 K HA -0.162 4.156 4.320 -0.003 0.000 0.207 684 K C 2.077 178.565 176.600 -0.187 0.000 1.048 684 K CA 1.373 57.588 56.287 -0.119 0.000 0.930 684 K CB -0.113 32.325 32.500 -0.104 0.000 0.716 684 K HN 0.137 nan 8.250 nan 0.000 0.444 685 A N 1.246 123.949 122.820 -0.195 0.000 1.877 685 A HA -0.169 4.149 4.320 -0.003 0.000 0.216 685 A C 2.154 179.490 177.584 -0.414 0.000 1.186 685 A CA 1.811 53.639 52.037 -0.348 0.000 0.620 685 A CB -0.490 18.404 19.000 -0.176 0.000 0.822 685 A HN 0.370 nan 8.150 nan 0.000 0.443 686 M N -0.712 118.821 119.600 -0.112 0.000 2.159 686 M HA -0.128 4.351 4.480 -0.003 0.000 0.263 686 M C 2.043 178.305 176.300 -0.064 0.000 1.063 686 M CA 1.235 56.550 55.300 0.026 0.000 1.110 686 M CB -0.352 32.241 32.600 -0.012 0.000 1.374 686 M HN 0.258 nan 8.290 nan 0.000 0.411 687 V N 0.338 120.173 119.914 -0.131 0.000 2.358 687 V HA -0.235 3.884 4.120 -0.003 0.000 0.246 687 V C 1.980 177.987 176.094 -0.145 0.000 1.047 687 V CA 1.817 64.041 62.300 -0.127 0.000 1.035 687 V CB -0.713 31.040 31.823 -0.117 0.000 0.658 687 V HN 0.484 nan 8.190 nan 0.000 0.452 688 E N -0.338 119.712 120.200 -0.250 0.000 2.153 688 E HA -0.183 4.166 4.350 -0.003 0.000 0.194 688 E C 1.755 178.237 176.600 -0.196 0.000 0.988 688 E CA 1.183 57.410 56.400 -0.288 0.000 0.811 688 E CB -0.150 29.269 29.700 -0.468 0.000 0.746 688 E HN 0.591 nan 8.360 nan 0.000 0.466 689 F N 0.815 120.720 119.950 -0.075 0.000 2.804 689 F HA 0.083 4.608 4.527 -0.003 0.000 0.303 689 F C 0.485 176.251 175.800 -0.057 0.000 1.154 689 F CA 0.335 58.303 58.000 -0.053 0.000 1.401 689 F CB -0.308 38.642 39.000 -0.083 0.000 1.106 689 F HN -0.075 nan 8.300 nan 0.000 0.568 690 E N -0.599 119.628 120.200 0.045 0.000 3.070 690 E HA -0.257 4.091 4.350 -0.003 0.000 0.285 690 E C 0.116 176.539 176.600 -0.296 0.000 0.972 690 E CA 0.145 56.497 56.400 -0.080 0.000 0.915 690 E CB -1.872 27.840 29.700 0.020 0.000 1.466 690 E HN 0.349 nan 8.360 nan 0.000 0.432 691 I N 1.079 121.474 120.570 -0.292 0.000 2.638 691 I HA 0.033 4.202 4.170 -0.003 0.000 0.286 691 I C 0.870 176.826 176.117 -0.268 0.000 1.088 691 I CA -0.027 61.020 61.300 -0.421 0.000 1.397 691 I CB 0.432 38.260 38.000 -0.287 0.000 1.414 691 I HN -0.057 nan 8.210 nan 0.000 0.566 692 D N 5.878 126.132 120.400 -0.243 0.000 2.393 692 D HA 0.097 4.735 4.640 -0.003 0.000 0.232 692 D C 0.800 177.026 176.300 -0.123 0.000 1.192 692 D CA -0.202 53.704 54.000 -0.156 0.000 0.882 692 D CB 0.935 41.663 40.800 -0.120 0.000 1.038 692 D HN 0.316 nan 8.370 nan 0.000 0.499 693 L N 3.001 124.158 121.223 -0.109 0.000 2.362 693 L HA -0.115 4.223 4.340 -0.003 0.000 0.219 693 L C 1.840 178.666 176.870 -0.075 0.000 1.134 693 L CA 1.136 55.920 54.840 -0.094 0.000 0.807 693 L CB -0.496 41.510 42.059 -0.088 0.000 0.927 693 L HN 0.454 nan 8.230 nan 0.000 0.447 694 Q N -0.556 119.205 119.800 -0.065 0.000 2.187 694 Q HA -0.069 4.269 4.340 -0.003 0.000 0.199 694 Q C 2.051 178.024 176.000 -0.045 0.000 0.957 694 Q CA 1.033 56.807 55.803 -0.049 0.000 0.857 694 Q CB 0.246 28.960 28.738 -0.040 0.000 0.929 694 Q HN 0.133 nan 8.270 nan 0.000 0.453 695 K N -0.980 119.389 120.400 -0.051 0.000 2.323 695 K HA 0.189 4.507 4.320 -0.003 0.000 0.197 695 K C 0.204 176.773 176.600 -0.052 0.000 1.043 695 K CA 0.305 56.567 56.287 -0.043 0.000 0.997 695 K CB 0.570 33.048 32.500 -0.036 0.000 0.807 695 K HN 0.192 nan 8.250 nan 0.000 0.497 696 M N 2.372 121.929 119.600 -0.071 0.000 1.988 696 M HA 0.226 4.705 4.480 -0.003 0.000 0.243 696 M C -2.740 173.503 176.300 -0.095 0.000 0.897 696 M CA -1.815 53.436 55.300 -0.081 0.000 0.935 696 M CB 1.976 34.519 32.600 -0.096 0.000 1.956 696 M HN -0.237 nan 8.290 nan 0.000 0.389 697 P HA 0.102 nan 4.420 nan 0.000 0.274 697 P C 0.653 177.857 177.300 -0.161 0.000 1.256 697 P CA -0.389 62.647 63.100 -0.108 0.000 0.795 697 P CB 1.193 32.849 31.700 -0.074 0.000 1.038 698 L N 0.555 121.624 121.223 -0.257 0.000 2.089 698 L HA -0.200 4.138 4.340 -0.003 0.000 0.213 698 L C 2.654 179.250 176.870 -0.457 0.000 1.079 698 L CA 2.317 56.868 54.840 -0.480 0.000 0.758 698 L CB -1.284 40.255 42.059 -0.866 0.000 0.891 698 L HN 0.591 nan 8.230 nan 0.000 0.433 699 G N -0.830 107.833 108.800 -0.228 0.000 2.471 699 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.219 699 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.219 699 G C 1.643 176.561 174.900 0.030 0.000 1.125 699 G CA 0.534 45.664 45.100 0.049 0.000 0.775 699 G HN 0.320 nan 8.290 nan 0.000 0.548 700 K N -0.158 120.224 120.400 -0.030 0.000 2.296 700 K HA 0.165 4.484 4.320 -0.003 0.000 0.200 700 K C 0.747 177.332 176.600 -0.025 0.000 1.048 700 K CA -0.307 55.966 56.287 -0.023 0.000 0.966 700 K CB -0.215 32.261 32.500 -0.040 0.000 0.754 700 K HN 0.205 nan 8.250 nan 0.000 0.466 701 L N 2.088 123.287 121.223 -0.040 0.000 2.601 701 L HA -0.060 4.278 4.340 -0.003 0.000 0.277 701 L C 0.216 177.088 176.870 0.003 0.000 1.219 701 L CA 0.047 54.867 54.840 -0.032 0.000 0.915 701 L CB 0.570 42.605 42.059 -0.040 0.000 1.160 701 L HN 0.106 nan 8.230 nan 0.000 0.494 702 S N 2.407 118.104 115.700 -0.005 0.000 2.542 702 S HA 0.350 4.818 4.470 -0.003 0.000 0.293 702 S C 0.702 175.310 174.600 0.013 0.000 1.089 702 S CA -0.887 57.319 58.200 0.010 0.000 0.961 702 S CB 1.820 65.023 63.200 0.005 0.000 1.062 702 S HN 0.632 nan 8.310 nan 0.000 0.483 703 K N 2.088 122.504 120.400 0.028 0.000 2.025 703 K HA -0.039 4.280 4.320 -0.003 0.000 0.207 703 K C 1.876 178.501 176.600 0.042 0.000 1.049 703 K CA 1.269 57.579 56.287 0.039 0.000 0.933 703 K CB -0.132 32.392 32.500 0.041 0.000 0.714 703 K HN 0.488 nan 8.250 nan 0.000 0.438 704 R N 1.040 121.560 120.500 0.032 0.000 2.189 704 R HA -0.091 4.247 4.340 -0.003 0.000 0.223 704 R C 2.352 178.667 176.300 0.026 0.000 1.092 704 R CA 0.955 57.075 56.100 0.033 0.000 0.989 704 R CB -0.137 30.178 30.300 0.025 0.000 0.876 704 R HN 0.317 nan 8.270 nan 0.000 0.457 705 Q N 0.914 120.719 119.800 0.008 0.000 2.046 705 Q HA -0.136 4.202 4.340 -0.003 0.000 0.200 705 Q C 1.910 177.893 176.000 -0.028 0.000 0.975 705 Q CA 1.477 57.269 55.803 -0.017 0.000 0.836 705 Q CB 0.023 28.740 28.738 -0.035 0.000 0.896 705 Q HN 0.375 nan 8.270 nan 0.000 0.428 706 I N 1.395 121.951 120.570 -0.022 0.000 2.252 706 I HA -0.311 3.858 4.170 -0.003 0.000 0.245 706 I C 2.865 179.009 176.117 0.046 0.000 1.102 706 I CA 1.546 62.816 61.300 -0.051 0.000 1.385 706 I CB -0.545 37.438 38.000 -0.029 0.000 1.064 706 I HN 0.418 nan 8.210 nan 0.000 0.414 707 Q N 1.031 120.914 119.800 0.138 0.000 2.096 707 Q HA -0.217 4.122 4.340 -0.003 0.000 0.204 707 Q C 2.117 178.223 176.000 0.176 0.000 0.982 707 Q CA 2.376 58.311 55.803 0.220 0.000 0.850 707 Q CB -0.170 28.644 28.738 0.127 0.000 0.901 707 Q HN 0.407 nan 8.270 nan 0.000 0.422 708 S N 0.736 116.492 115.700 0.094 0.000 2.383 708 S HA -0.008 4.461 4.470 -0.003 0.000 0.227 708 S C 2.033 176.685 174.600 0.086 0.000 1.026 708 S CA 0.861 59.105 58.200 0.075 0.000 0.981 708 S CB -0.253 62.970 63.200 0.038 0.000 0.818 708 S HN 0.600 nan 8.310 nan 0.000 0.472 709 A N 0.427 123.277 122.820 0.051 0.000 1.933 709 A HA -0.088 4.230 4.320 -0.003 0.000 0.218 709 A C 1.847 179.513 177.584 0.137 0.000 1.175 709 A CA 1.278 53.363 52.037 0.080 0.000 0.628 709 A CB -0.838 18.134 19.000 -0.046 0.000 0.814 709 A HN 0.503 nan 8.150 nan 0.000 0.444 710 Y N 1.341 121.689 120.300 0.081 0.000 2.181 710 Y HA -0.221 4.327 4.550 -0.003 0.000 0.288 710 Y C 3.182 179.100 175.900 0.031 0.000 1.146 710 Y CA 1.617 59.747 58.100 0.050 0.000 1.164 710 Y CB -0.510 37.975 38.460 0.043 0.000 0.982 710 Y HN 0.495 nan 8.280 nan 0.000 0.515 711 S N -0.403 115.421 115.700 0.207 0.000 2.402 711 S HA -0.167 4.301 4.470 -0.003 0.000 0.229 711 S C 1.976 176.624 174.600 0.079 0.000 1.021 711 S CA 1.365 59.634 58.200 0.114 0.000 0.974 711 S CB -0.944 62.308 63.200 0.086 0.000 0.800 711 S HN 0.461 nan 8.310 nan 0.000 0.484 712 I N 1.340 121.965 120.570 0.091 0.000 2.252 712 I HA -0.097 4.071 4.170 -0.003 0.000 0.245 712 I C 2.360 178.477 176.117 -0.001 0.000 1.102 712 I CA 1.091 62.431 61.300 0.066 0.000 1.385 712 I CB -0.372 37.710 38.000 0.137 0.000 1.064 712 I HN 0.272 nan 8.210 nan 0.000 0.414 713 L N 0.465 121.675 121.223 -0.021 0.000 2.141 713 L HA -0.201 4.137 4.340 -0.003 0.000 0.209 713 L C 2.258 179.090 176.870 -0.064 0.000 1.094 713 L CA 1.232 55.994 54.840 -0.130 0.000 0.763 713 L CB -0.682 41.282 42.059 -0.157 0.000 0.908 713 L HN 0.347 nan 8.230 nan 0.000 0.437 714 N N 0.336 119.038 118.700 0.004 0.000 2.106 714 N HA -0.195 4.543 4.740 -0.003 0.000 0.188 714 N C 1.746 177.248 175.510 -0.014 0.000 1.029 714 N CA 1.376 54.428 53.050 0.004 0.000 0.848 714 N CB 0.103 38.609 38.487 0.032 0.000 1.007 714 N HN 0.258 nan 8.380 nan 0.000 0.423 715 E N -0.362 119.834 120.200 -0.008 0.000 2.051 715 E HA -0.151 4.198 4.350 -0.003 0.000 0.192 715 E C 1.873 178.456 176.600 -0.028 0.000 0.991 715 E CA 1.116 57.509 56.400 -0.012 0.000 0.799 715 E CB -0.273 29.426 29.700 -0.001 0.000 0.748 715 E HN 0.182 nan 8.360 nan 0.000 0.449 716 V N 1.563 121.448 119.914 -0.048 0.000 2.594 716 V HA -0.232 3.887 4.120 -0.003 0.000 0.253 716 V C 2.338 178.392 176.094 -0.066 0.000 1.069 716 V CA 1.684 63.945 62.300 -0.064 0.000 1.082 716 V CB -0.101 31.660 31.823 -0.103 0.000 0.680 716 V HN 0.291 nan 8.190 nan 0.000 0.469 717 Q N -0.886 118.872 119.800 -0.071 0.000 2.123 717 Q HA -0.193 4.146 4.340 -0.003 0.000 0.199 717 Q C 2.178 178.149 176.000 -0.049 0.000 0.966 717 Q CA 1.521 57.283 55.803 -0.069 0.000 0.845 717 Q CB -0.068 28.624 28.738 -0.077 0.000 0.907 717 Q HN 0.659 nan 8.270 nan 0.000 0.439 718 Q N 0.121 119.898 119.800 -0.037 0.000 2.046 718 Q HA -0.045 4.294 4.340 -0.003 0.000 0.200 718 Q C 2.051 178.038 176.000 -0.022 0.000 0.975 718 Q CA 1.478 57.265 55.803 -0.026 0.000 0.836 718 Q CB -0.716 28.012 28.738 -0.017 0.000 0.896 718 Q HN 0.423 nan 8.270 nan 0.000 0.428 719 A N 0.696 123.502 122.820 -0.022 0.000 1.908 719 A HA -0.141 4.177 4.320 -0.003 0.000 0.218 719 A C 2.491 180.063 177.584 -0.019 0.000 1.181 719 A CA 1.753 53.779 52.037 -0.018 0.000 0.627 719 A CB -0.739 18.250 19.000 -0.018 0.000 0.818 719 A HN 0.203 nan 8.150 nan 0.000 0.445 720 V N 0.787 120.685 119.914 -0.026 0.000 2.270 720 V HA -0.225 3.893 4.120 -0.003 0.000 0.245 720 V C 3.006 179.088 176.094 -0.019 0.000 1.043 720 V CA 2.396 64.682 62.300 -0.024 0.000 1.014 720 V CB -0.900 30.905 31.823 -0.030 0.000 0.645 720 V HN 0.806 nan 8.190 nan 0.000 0.447 721 S N 0.194 115.881 115.700 -0.022 0.000 2.402 721 S HA -0.178 4.290 4.470 -0.003 0.000 0.229 721 S C 1.286 175.879 174.600 -0.011 0.000 1.021 721 S CA 1.560 59.750 58.200 -0.017 0.000 0.974 721 S CB -0.421 62.766 63.200 -0.022 0.000 0.800 721 S HN 0.591 nan 8.310 nan 0.000 0.484 722 D N 1.352 121.745 120.400 -0.011 0.000 2.328 722 D HA 0.357 4.996 4.640 -0.003 0.000 0.221 722 D C 1.003 177.299 176.300 -0.006 0.000 1.072 722 D CA 0.626 54.622 54.000 -0.007 0.000 0.850 722 D CB 0.017 40.814 40.800 -0.006 0.000 0.922 722 D HN 0.564 nan 8.370 nan 0.000 0.516 723 G N 0.488 109.284 108.800 -0.007 0.000 2.326 723 G HA2 -0.106 3.852 3.960 -0.003 0.000 0.286 723 G HA3 -0.106 3.852 3.960 -0.003 0.000 0.286 723 G C 0.643 175.539 174.900 -0.006 0.000 1.096 723 G CA -0.173 44.924 45.100 -0.006 0.000 1.003 723 G HN 0.519 nan 8.290 nan 0.000 0.503 724 G N -0.496 108.299 108.800 -0.008 0.000 2.599 724 G HA2 0.591 4.550 3.960 -0.003 0.000 0.264 724 G HA3 0.591 4.550 3.960 -0.003 0.000 0.264 724 G C 0.660 175.557 174.900 -0.006 0.000 1.200 724 G CA 0.641 45.737 45.100 -0.006 0.000 0.896 724 G HN 1.244 nan 8.290 nan 0.000 0.536 725 S N -1.099 114.599 115.700 -0.004 0.000 2.560 725 S HA 0.027 4.495 4.470 -0.003 0.000 0.284 725 S C 1.404 176.002 174.600 -0.003 0.000 1.327 725 S CA -0.085 58.114 58.200 -0.003 0.000 1.055 725 S CB 0.663 63.863 63.200 -0.001 0.000 0.868 725 S HN 0.573 nan 8.310 nan 0.000 0.506 726 E N 1.858 122.056 120.200 -0.004 0.000 2.268 726 E HA -0.081 4.267 4.350 -0.003 0.000 0.195 726 E C 2.074 178.674 176.600 -0.001 0.000 0.995 726 E CA 1.334 57.732 56.400 -0.004 0.000 0.836 726 E CB -0.026 29.670 29.700 -0.005 0.000 0.763 726 E HN 0.734 nan 8.360 nan 0.000 0.491 727 S N -0.312 115.389 115.700 0.001 0.000 2.436 727 S HA -0.159 4.309 4.470 -0.003 0.000 0.228 727 S C 2.010 176.615 174.600 0.007 0.000 1.014 727 S CA 0.700 58.903 58.200 0.005 0.000 0.950 727 S CB -0.020 63.183 63.200 0.005 0.000 0.784 727 S HN 0.232 nan 8.310 nan 0.000 0.504 728 Q N 0.902 120.704 119.800 0.004 0.000 2.049 728 Q HA 0.054 4.393 4.340 -0.003 0.000 0.198 728 Q C 2.089 178.091 176.000 0.002 0.000 0.971 728 Q CA 1.367 57.172 55.803 0.004 0.000 0.833 728 Q CB -0.255 28.483 28.738 0.000 0.000 0.896 728 Q HN 0.652 nan 8.270 nan 0.000 0.434 729 I N 0.784 121.352 120.570 -0.002 0.000 2.286 729 I HA -0.277 3.892 4.170 -0.003 0.000 0.248 729 I C 2.270 178.390 176.117 0.004 0.000 1.115 729 I CA 0.538 61.833 61.300 -0.007 0.000 1.392 729 I CB -0.194 37.800 38.000 -0.011 0.000 1.065 729 I HN 0.308 nan 8.210 nan 0.000 0.418 730 L N 0.930 122.160 121.223 0.012 0.000 2.056 730 L HA -0.222 4.117 4.340 -0.003 0.000 0.207 730 L C 1.999 178.892 176.870 0.039 0.000 1.078 730 L CA 2.058 56.914 54.840 0.028 0.000 0.749 730 L CB -0.760 41.312 42.059 0.022 0.000 0.901 730 L HN 0.196 nan 8.230 nan 0.000 0.433 731 D N -0.785 119.632 120.400 0.029 0.000 2.097 731 D HA -0.214 4.424 4.640 -0.003 0.000 0.195 731 D C 2.182 178.505 176.300 0.039 0.000 0.989 731 D CA 1.682 55.702 54.000 0.034 0.000 0.827 731 D CB -0.141 40.674 40.800 0.024 0.000 0.966 731 D HN 0.421 nan 8.370 nan 0.000 0.456 732 L N -0.154 121.084 121.223 0.024 0.000 2.046 732 L HA -0.127 4.212 4.340 -0.003 0.000 0.208 732 L C 2.648 179.535 176.870 0.027 0.000 1.077 732 L CA 0.954 55.806 54.840 0.019 0.000 0.747 732 L CB -0.418 41.636 42.059 -0.010 0.000 0.896 732 L HN 0.003 nan 8.230 nan 0.000 0.432 733 S N -0.037 115.676 115.700 0.021 0.000 2.359 733 S HA -0.166 4.302 4.470 -0.003 0.000 0.224 733 S C 1.766 176.449 174.600 0.139 0.000 1.035 733 S CA 1.427 59.646 58.200 0.031 0.000 1.018 733 S CB -0.336 62.923 63.200 0.099 0.000 0.876 733 S HN 0.451 nan 8.310 nan 0.000 0.448 734 N N 1.017 119.812 118.700 0.157 0.000 2.166 734 N HA -0.014 4.725 4.740 -0.003 0.000 0.186 734 N C 1.757 177.356 175.510 0.148 0.000 1.019 734 N CA 0.840 54.000 53.050 0.184 0.000 0.856 734 N CB -0.230 38.329 38.487 0.119 0.000 0.993 734 N HN 0.367 nan 8.380 nan 0.000 0.426 735 R N -0.465 120.097 120.500 0.103 0.000 2.092 735 R HA -0.016 4.322 4.340 -0.003 0.000 0.231 735 R C 1.947 178.290 176.300 0.072 0.000 1.119 735 R CA 0.681 56.827 56.100 0.077 0.000 0.970 735 R CB -0.331 30.006 30.300 0.062 0.000 0.864 735 R HN 0.168 nan 8.270 nan 0.000 0.440 736 F N 0.061 119.957 119.950 -0.090 0.000 2.084 736 F HA -0.212 4.313 4.527 -0.003 0.000 0.296 736 F C 1.519 177.255 175.800 -0.106 0.000 1.111 736 F CA 1.439 59.335 58.000 -0.175 0.000 1.224 736 F CB -0.232 38.549 39.000 -0.366 0.000 0.991 736 F HN -0.065 nan 8.300 nan 0.000 0.471 737 Y N 0.127 120.460 120.300 0.055 0.000 2.352 737 Y HA -0.116 4.432 4.550 -0.004 0.000 0.292 737 Y C 2.654 178.551 175.900 -0.004 0.000 1.136 737 Y CA 1.510 59.622 58.100 0.019 0.000 1.227 737 Y CB -1.438 37.106 38.460 0.141 0.000 0.991 737 Y HN 0.025 nan 8.280 nan 0.000 0.545 738 T N -0.032 114.600 114.554 0.131 0.000 2.857 738 T HA -0.105 4.243 4.350 -0.003 0.000 0.266 738 T C 1.938 176.636 174.700 -0.003 0.000 1.048 738 T CA 0.896 63.037 62.100 0.068 0.000 1.139 738 T CB -0.411 68.493 68.868 0.060 0.000 0.874 738 T HN 0.142 nan 8.240 nan 0.000 0.455 739 L N 0.523 121.704 121.223 -0.070 0.000 2.072 739 L HA 0.306 4.644 4.340 -0.003 0.000 0.205 739 L C 0.479 177.251 176.870 -0.164 0.000 1.079 739 L CA 1.639 56.406 54.840 -0.122 0.000 0.752 739 L CB -0.044 41.914 42.059 -0.167 0.000 0.906 739 L HN 0.193 nan 8.230 nan 0.000 0.436 740 I N 0.873 121.299 120.570 -0.240 0.000 2.464 740 I HA 0.270 4.439 4.170 -0.003 0.000 0.277 740 I C -2.302 173.837 176.117 0.036 0.000 1.040 740 I CA -1.900 59.284 61.300 -0.192 0.000 1.153 740 I CB 1.198 38.983 38.000 -0.358 0.000 1.274 740 I HN -0.025 nan 8.210 nan 0.000 0.469 741 P HA 0.059 nan 4.420 nan 0.000 0.263 741 P C -0.945 176.359 177.300 0.006 0.000 1.195 741 P CA 0.431 63.570 63.100 0.065 0.000 0.762 741 P CB 0.271 31.962 31.700 -0.015 0.000 0.799 742 H N 0.854 119.868 119.070 -0.092 0.000 2.621 742 H HA 0.475 5.029 4.556 -0.002 0.000 0.360 742 H C -0.545 174.514 175.328 -0.449 0.000 1.163 742 H CA -0.350 55.502 56.048 -0.326 0.000 1.194 742 H CB 1.072 30.528 29.762 -0.510 0.000 1.649 742 H HN 0.242 nan 8.280 nan 0.000 0.532 743 D N 1.904 122.029 120.400 -0.459 0.000 2.446 743 D HA 0.137 4.775 4.640 -0.003 0.000 0.251 743 D C -0.714 175.372 176.300 -0.356 0.000 1.137 743 D CA -0.384 53.433 54.000 -0.306 0.000 0.890 743 D CB -0.094 40.598 40.800 -0.180 0.000 1.071 743 D HN 0.348 nan 8.370 nan 0.000 0.528 744 F N 2.013 121.973 119.950 0.016 0.000 2.693 744 F HA 0.390 4.917 4.527 -0.001 0.000 0.303 744 F C 1.891 177.685 175.800 -0.009 0.000 1.097 744 F CA 0.304 58.308 58.000 0.007 0.000 1.330 744 F CB 0.094 39.077 39.000 -0.029 0.000 1.067 744 F HN 0.554 nan 8.300 nan 0.000 0.565 745 G N 0.923 109.786 108.800 0.106 0.000 2.525 745 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.248 745 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.248 745 G C 0.264 175.200 174.900 0.060 0.000 1.238 745 G CA -0.121 45.016 45.100 0.063 0.000 0.926 745 G HN 0.082 nan 8.290 nan 0.000 0.574 746 M N 1.519 121.141 119.600 0.038 0.000 2.866 746 M HA 0.323 4.802 4.480 -0.003 0.000 0.231 746 M C 0.587 176.898 176.300 0.019 0.000 1.302 746 M CA 0.526 55.839 55.300 0.023 0.000 1.083 746 M CB 0.123 32.730 32.600 0.011 0.000 1.499 746 M HN 0.449 nan 8.290 nan 0.000 0.451 747 K N 0.191 120.613 120.400 0.037 0.000 2.203 747 K HA 0.369 4.687 4.320 -0.003 0.000 0.251 747 K C -0.529 176.054 176.600 -0.029 0.000 0.944 747 K CA -0.800 55.492 56.287 0.007 0.000 0.829 747 K CB 1.281 33.798 32.500 0.029 0.000 1.125 747 K HN -0.152 nan 8.250 nan 0.000 0.430 748 K N 3.182 123.526 120.400 -0.093 0.000 2.350 748 K HA 0.210 4.528 4.320 -0.003 0.000 0.279 748 K C -2.436 173.968 176.600 -0.326 0.000 1.027 748 K CA -1.847 54.350 56.287 -0.149 0.000 0.969 748 K CB 0.852 33.275 32.500 -0.129 0.000 0.954 748 K HN 0.485 nan 8.250 nan 0.000 0.474 749 P HA 0.094 nan 4.420 nan 0.000 0.271 749 P C -2.260 174.640 177.300 -0.666 0.000 1.233 749 P CA -0.896 61.656 63.100 -0.914 0.000 0.764 749 P CB 0.063 31.398 31.700 -0.609 0.000 0.825 750 P HA 0.111 nan 4.420 nan 0.000 0.275 750 P C -0.403 176.782 177.300 -0.191 0.000 1.227 750 P CA 0.049 62.853 63.100 -0.492 0.000 0.781 750 P CB 0.889 32.136 31.700 -0.754 0.000 0.906 751 L N 2.682 123.843 121.223 -0.104 0.000 2.436 751 L HA 0.196 4.535 4.340 -0.003 0.000 0.265 751 L C 1.330 178.242 176.870 0.071 0.000 1.168 751 L CA -0.711 54.156 54.840 0.044 0.000 0.815 751 L CB 0.112 42.172 42.059 0.003 0.000 1.109 751 L HN 0.268 nan 8.230 nan 0.000 0.462 752 L N 2.328 123.605 121.223 0.090 0.000 2.672 752 L HA 0.035 4.373 4.340 -0.003 0.000 0.238 752 L C 1.016 177.891 176.870 0.010 0.000 1.392 752 L CA 0.023 54.901 54.840 0.064 0.000 1.238 752 L CB -0.499 41.462 42.059 -0.164 0.000 1.548 752 L HN 0.758 nan 8.230 nan 0.000 0.423 753 S N -1.517 114.196 115.700 0.021 0.000 2.539 753 S HA 0.101 4.569 4.470 -0.003 0.000 0.221 753 S C 0.353 174.950 174.600 -0.005 0.000 0.987 753 S CA -0.617 57.580 58.200 -0.007 0.000 0.929 753 S CB -0.250 62.940 63.200 -0.018 0.000 0.832 753 S HN 0.669 nan 8.310 nan 0.000 0.492 754 N N 0.011 118.721 118.700 0.017 0.000 2.240 754 N HA 0.514 5.252 4.740 -0.003 0.000 0.302 754 N C 0.321 175.841 175.510 0.017 0.000 1.106 754 N CA -1.075 51.983 53.050 0.013 0.000 0.778 754 N CB 1.057 39.551 38.487 0.013 0.000 1.431 754 N HN -0.054 nan 8.380 nan 0.000 0.479 755 L N -0.374 120.846 121.223 -0.005 0.000 2.191 755 L HA -0.067 4.271 4.340 -0.003 0.000 0.212 755 L C 2.192 179.050 176.870 -0.020 0.000 1.103 755 L CA 1.235 56.059 54.840 -0.026 0.000 0.769 755 L CB -0.372 41.669 42.059 -0.030 0.000 0.908 755 L HN 0.781 nan 8.230 nan 0.000 0.438 756 E N -0.505 119.705 120.200 0.017 0.000 2.112 756 E HA -0.230 4.118 4.350 -0.003 0.000 0.190 756 E C 2.122 178.760 176.600 0.063 0.000 0.979 756 E CA 0.735 57.153 56.400 0.030 0.000 0.814 756 E CB -0.028 29.699 29.700 0.045 0.000 0.762 756 E HN 0.409 nan 8.360 nan 0.000 0.460 757 Y N 0.897 121.169 120.300 -0.047 0.000 2.220 757 Y HA -0.087 4.462 4.550 -0.002 0.000 0.291 757 Y C 1.773 177.618 175.900 -0.092 0.000 1.129 757 Y CA 1.316 59.389 58.100 -0.045 0.000 1.161 757 Y CB -0.117 38.317 38.460 -0.042 0.000 0.997 757 Y HN 0.033 nan 8.280 nan 0.000 0.522 758 I N -0.173 120.314 120.570 -0.138 0.000 2.264 758 I HA -0.332 3.836 4.170 -0.003 0.000 0.248 758 I C 2.188 178.143 176.117 -0.269 0.000 1.111 758 I CA 1.414 62.548 61.300 -0.276 0.000 1.382 758 I CB -0.358 37.532 38.000 -0.183 0.000 1.060 758 I HN 0.216 nan 8.210 nan 0.000 0.418 759 Q N 0.689 120.379 119.800 -0.183 0.000 2.046 759 Q HA -0.105 4.233 4.340 -0.003 0.000 0.200 759 Q C 2.361 178.253 176.000 -0.181 0.000 0.975 759 Q CA 2.037 57.732 55.803 -0.179 0.000 0.836 759 Q CB -0.461 28.204 28.738 -0.121 0.000 0.896 759 Q HN 0.530 nan 8.270 nan 0.000 0.428 760 A N 0.431 123.158 122.820 -0.155 0.000 1.940 760 A HA -0.206 4.112 4.320 -0.003 0.000 0.219 760 A C 1.830 179.293 177.584 -0.202 0.000 1.176 760 A CA 1.564 53.527 52.037 -0.123 0.000 0.631 760 A CB -0.334 18.633 19.000 -0.056 0.000 0.814 760 A HN 0.092 nan 8.150 nan 0.000 0.446 761 K N -0.353 119.846 120.400 -0.334 0.000 2.155 761 K HA 0.035 4.353 4.320 -0.003 0.000 0.203 761 K C 1.915 178.363 176.600 -0.254 0.000 1.052 761 K CA 1.032 57.126 56.287 -0.322 0.000 0.948 761 K CB -0.810 31.370 32.500 -0.534 0.000 0.728 761 K HN 0.361 nan 8.250 nan 0.000 0.448 762 V N 1.199 120.974 119.914 -0.232 0.000 2.427 762 V HA -0.234 3.884 4.120 -0.003 0.000 0.248 762 V C 2.254 178.291 176.094 -0.094 0.000 1.051 762 V CA 1.632 63.854 62.300 -0.131 0.000 1.048 762 V CB -0.396 31.347 31.823 -0.134 0.000 0.666 762 V HN 0.295 nan 8.190 nan 0.000 0.456 763 Q N -0.943 118.772 119.800 -0.141 0.000 2.230 763 Q HA -0.110 4.229 4.340 -0.003 0.000 0.202 763 Q C 2.188 178.054 176.000 -0.223 0.000 0.963 763 Q CA 1.523 57.270 55.803 -0.094 0.000 0.866 763 Q CB -0.260 28.451 28.738 -0.046 0.000 0.931 763 Q HN 0.679 nan 8.270 nan 0.000 0.452 764 M N -0.223 119.132 119.600 -0.409 0.000 2.117 764 M HA -0.184 4.295 4.480 -0.003 0.000 0.262 764 M C 1.445 177.375 176.300 -0.617 0.000 1.065 764 M CA 1.516 56.272 55.300 -0.908 0.000 1.114 764 M CB 0.020 32.171 32.600 -0.749 0.000 1.361 764 M HN 0.259 nan 8.290 nan 0.000 0.408 765 L N 0.156 121.143 121.223 -0.394 0.000 2.083 765 L HA -0.224 4.115 4.340 -0.003 0.000 0.209 765 L C 1.976 178.752 176.870 -0.157 0.000 1.083 765 L CA 1.025 55.631 54.840 -0.390 0.000 0.752 765 L CB -1.015 40.560 42.059 -0.806 0.000 0.899 765 L HN 0.298 nan 8.230 nan 0.000 0.433 766 D N 0.034 120.438 120.400 0.006 0.000 2.123 766 D HA -0.170 4.469 4.640 -0.003 0.000 0.196 766 D C 1.977 178.307 176.300 0.050 0.000 0.992 766 D CA 1.042 55.128 54.000 0.143 0.000 0.833 766 D CB -0.262 40.645 40.800 0.179 0.000 0.954 766 D HN 0.315 nan 8.370 nan 0.000 0.455 767 N N 0.343 119.030 118.700 -0.022 0.000 2.216 767 N HA -0.039 4.699 4.740 -0.003 0.000 0.183 767 N C 2.095 177.615 175.510 0.017 0.000 1.017 767 N CA 0.352 53.420 53.050 0.031 0.000 0.861 767 N CB -0.050 38.515 38.487 0.129 0.000 0.986 767 N HN 0.241 nan 8.380 nan 0.000 0.428 768 L N 1.055 122.236 121.223 -0.071 0.000 2.131 768 L HA -0.083 4.255 4.340 -0.003 0.000 0.210 768 L C 2.365 179.229 176.870 -0.009 0.000 1.092 768 L CA 0.581 55.391 54.840 -0.051 0.000 0.759 768 L CB -0.372 41.610 42.059 -0.128 0.000 0.903 768 L HN 0.161 nan 8.230 nan 0.000 0.435 769 L N -0.382 120.848 121.223 0.011 0.000 2.131 769 L HA -0.230 4.109 4.340 -0.003 0.000 0.210 769 L C 2.044 178.938 176.870 0.040 0.000 1.092 769 L CA 1.197 56.066 54.840 0.048 0.000 0.759 769 L CB -0.297 41.821 42.059 0.098 0.000 0.903 769 L HN 0.336 nan 8.230 nan 0.000 0.435 770 D N -0.461 119.959 120.400 0.033 0.000 2.216 770 D HA -0.034 4.604 4.640 -0.003 0.000 0.208 770 D C 2.277 178.599 176.300 0.036 0.000 0.960 770 D CA 0.786 54.800 54.000 0.022 0.000 0.861 770 D CB 0.230 41.033 40.800 0.004 0.000 0.985 770 D HN 0.286 nan 8.370 nan 0.000 0.493 771 I N 1.220 121.819 120.570 0.048 0.000 2.226 771 I HA -0.195 3.973 4.170 -0.003 0.000 0.245 771 I C 2.469 178.638 176.117 0.087 0.000 1.100 771 I CA 0.921 62.259 61.300 0.063 0.000 1.374 771 I CB -0.105 37.928 38.000 0.055 0.000 1.057 771 I HN -0.047 nan 8.210 nan 0.000 0.413 772 E N 1.171 121.411 120.200 0.068 0.000 2.085 772 E HA -0.191 4.157 4.350 -0.003 0.000 0.194 772 E C 2.290 178.964 176.600 0.123 0.000 0.994 772 E CA 1.474 57.929 56.400 0.092 0.000 0.801 772 E CB -0.057 29.676 29.700 0.055 0.000 0.743 772 E HN 0.289 nan 8.360 nan 0.000 0.453 773 V N 1.377 121.345 119.914 0.089 0.000 2.295 773 V HA -0.272 3.846 4.120 -0.003 0.000 0.246 773 V C 2.647 178.814 176.094 0.121 0.000 1.049 773 V CA 1.922 64.273 62.300 0.084 0.000 1.024 773 V CB -0.974 30.878 31.823 0.048 0.000 0.648 773 V HN 0.391 nan 8.190 nan 0.000 0.447 774 A N -1.155 121.735 122.820 0.116 0.000 1.883 774 A HA -0.295 4.024 4.320 -0.003 0.000 0.217 774 A C 2.168 179.930 177.584 0.297 0.000 1.186 774 A CA 2.245 54.376 52.037 0.155 0.000 0.624 774 A CB -0.835 18.193 19.000 0.047 0.000 0.822 774 A HN 0.615 nan 8.150 nan 0.000 0.444 775 Y N 1.048 121.421 120.300 0.121 0.000 2.242 775 Y HA -0.142 4.407 4.550 -0.002 0.000 0.291 775 Y C 2.811 178.767 175.900 0.093 0.000 1.137 775 Y CA 1.496 59.662 58.100 0.110 0.000 1.181 775 Y CB -0.289 38.210 38.460 0.065 0.000 0.989 775 Y HN 0.312 nan 8.280 nan 0.000 0.527 776 S N 0.013 115.795 115.700 0.136 0.000 2.383 776 S HA -0.136 4.333 4.470 -0.003 0.000 0.227 776 S C 2.058 176.662 174.600 0.006 0.000 1.026 776 S CA 1.304 59.529 58.200 0.042 0.000 0.981 776 S CB -0.399 62.848 63.200 0.078 0.000 0.818 776 S HN 0.398 nan 8.310 nan 0.000 0.472 777 L N 0.577 121.848 121.223 0.080 0.000 2.005 777 L HA -0.065 4.273 4.340 -0.003 0.000 0.207 777 L C 2.371 179.225 176.870 -0.027 0.000 1.072 777 L CA 0.809 55.701 54.840 0.086 0.000 0.744 777 L CB -0.530 41.684 42.059 0.258 0.000 0.895 777 L HN 0.280 nan 8.230 nan 0.000 0.433 778 L N 0.204 121.421 121.223 -0.011 0.000 2.043 778 L HA -0.253 4.085 4.340 -0.003 0.000 0.212 778 L C 2.704 179.425 176.870 -0.248 0.000 1.075 778 L CA 1.789 56.495 54.840 -0.223 0.000 0.752 778 L CB -0.527 41.497 42.059 -0.060 0.000 0.891 778 L HN 0.115 nan 8.230 nan 0.000 0.432 779 R N -0.802 119.528 120.500 -0.282 0.000 2.075 779 R HA 0.033 4.371 4.340 -0.003 0.000 0.232 779 R C 1.048 177.251 176.300 -0.162 0.000 1.126 779 R CA 0.964 56.895 56.100 -0.281 0.000 0.963 779 R CB -0.431 29.643 30.300 -0.376 0.000 0.858 779 R HN 0.512 nan 8.270 nan 0.000 0.435 780 G N -2.734 105.994 108.800 -0.120 0.000 2.521 780 G HA2 0.423 4.381 3.960 -0.003 0.000 0.323 780 G HA3 0.423 4.381 3.960 -0.003 0.000 0.323 780 G C 0.084 174.938 174.900 -0.077 0.000 1.211 780 G CA -0.328 44.723 45.100 -0.081 0.000 0.979 780 G HN 0.391 nan 8.290 nan 0.000 0.490 781 G N -0.906 107.859 108.800 -0.057 0.000 2.153 781 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.252 781 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.252 781 G C 0.347 175.212 174.900 -0.059 0.000 0.994 781 G CA 0.523 45.593 45.100 -0.051 0.000 0.698 781 G HN 0.759 nan 8.290 nan 0.000 0.521 782 N N 1.401 120.061 118.700 -0.067 0.000 3.209 782 N HA 0.383 5.122 4.740 -0.003 0.000 0.309 782 N C 0.238 175.720 175.510 -0.047 0.000 1.384 782 N CA 0.215 53.225 53.050 -0.066 0.000 1.173 782 N CB 0.317 38.754 38.487 -0.084 0.000 1.460 782 N HN 0.711 nan 8.380 nan 0.000 0.534 783 E N -0.330 119.848 120.200 -0.036 0.000 2.969 783 E HA 0.228 4.576 4.350 -0.003 0.000 0.213 783 E C -0.744 175.844 176.600 -0.021 0.000 1.107 783 E CA -0.346 56.038 56.400 -0.027 0.000 1.007 783 E CB 0.691 30.377 29.700 -0.023 0.000 1.326 783 E HN 0.227 nan 8.360 nan 0.000 0.432 784 D N 0.541 120.928 120.400 -0.020 0.000 3.118 784 D HA 0.123 4.762 4.640 -0.003 0.000 0.222 784 D C 1.315 177.607 176.300 -0.013 0.000 1.470 784 D CA 0.996 54.988 54.000 -0.015 0.000 1.347 784 D CB 0.907 41.699 40.800 -0.013 0.000 1.221 784 D HN 0.452 nan 8.370 nan 0.000 0.326 785 G N 1.622 110.413 108.800 -0.015 0.000 2.900 785 G HA2 -0.317 3.642 3.960 -0.003 0.000 0.223 785 G HA3 -0.317 3.642 3.960 -0.003 0.000 0.223 785 G C 0.896 175.790 174.900 -0.010 0.000 1.293 785 G CA 0.886 45.979 45.100 -0.013 0.000 0.792 785 G HN 0.268 nan 8.290 nan 0.000 0.527 786 D N 1.644 122.040 120.400 -0.007 0.000 2.144 786 D HA 0.062 4.700 4.640 -0.003 0.000 0.199 786 D C 1.360 177.657 176.300 -0.004 0.000 0.984 786 D CA 1.116 55.114 54.000 -0.005 0.000 0.834 786 D CB 0.017 40.816 40.800 -0.003 0.000 0.955 786 D HN 0.537 nan 8.370 nan 0.000 0.465 787 K N 1.219 121.616 120.400 -0.005 0.000 2.172 787 K HA 0.190 4.508 4.320 -0.003 0.000 0.276 787 K C -0.411 176.184 176.600 -0.009 0.000 1.013 787 K CA -0.573 55.712 56.287 -0.003 0.000 0.913 787 K CB 1.467 33.968 32.500 0.002 0.000 1.055 787 K HN -0.038 nan 8.250 nan 0.000 0.461 788 D N 2.803 123.198 120.400 -0.008 0.000 2.372 788 D HA 0.013 4.651 4.640 -0.003 0.000 0.243 788 D C -1.188 175.101 176.300 -0.018 0.000 1.121 788 D CA -1.600 52.393 54.000 -0.012 0.000 0.898 788 D CB 0.946 41.740 40.800 -0.011 0.000 1.202 788 D HN 0.193 nan 8.370 nan 0.000 0.428 789 P HA -0.205 nan 4.420 nan 0.000 0.217 789 P C 1.452 178.724 177.300 -0.048 0.000 1.148 789 P CA 0.917 63.988 63.100 -0.047 0.000 0.828 789 P CB 0.112 31.781 31.700 -0.051 0.000 0.783 790 I N 0.973 121.530 120.570 -0.020 0.000 2.179 790 I HA -0.194 3.974 4.170 -0.003 0.000 0.242 790 I C 1.932 178.073 176.117 0.040 0.000 1.088 790 I CA 1.681 62.985 61.300 0.006 0.000 1.357 790 I CB -1.725 36.280 38.000 0.008 0.000 1.051 790 I HN -0.024 nan 8.210 nan 0.000 0.409 791 D N 0.998 121.413 120.400 0.026 0.000 2.104 791 D HA -0.151 4.487 4.640 -0.003 0.000 0.194 791 D C 2.350 178.714 176.300 0.107 0.000 0.994 791 D CA 1.164 55.203 54.000 0.065 0.000 0.830 791 D CB -0.279 40.537 40.800 0.027 0.000 0.959 791 D HN 0.329 nan 8.370 nan 0.000 0.452 792 I N 0.756 121.344 120.570 0.031 0.000 2.208 792 I HA -0.291 3.877 4.170 -0.003 0.000 0.245 792 I C 1.788 177.887 176.117 -0.031 0.000 1.097 792 I CA 1.194 62.492 61.300 -0.003 0.000 1.363 792 I CB -0.385 37.587 38.000 -0.046 0.000 1.051 792 I HN 0.007 nan 8.210 nan 0.000 0.413 793 N N -0.276 118.372 118.700 -0.088 0.000 2.188 793 N HA -0.228 4.510 4.740 -0.003 0.000 0.184 793 N C 1.909 177.455 175.510 0.060 0.000 1.018 793 N CA 0.844 53.764 53.050 -0.217 0.000 0.858 793 N CB -0.218 37.951 38.487 -0.529 0.000 0.989 793 N HN 0.307 nan 8.380 nan 0.000 0.426 794 Y N 2.151 122.466 120.300 0.026 0.000 2.097 794 Y HA -0.202 4.347 4.550 -0.003 0.000 0.282 794 Y C 1.815 177.755 175.900 0.066 0.000 1.152 794 Y CA 1.615 59.761 58.100 0.076 0.000 1.136 794 Y CB -0.202 38.284 38.460 0.043 0.000 0.975 794 Y HN 0.073 nan 8.280 nan 0.000 0.498 795 E N -0.034 120.179 120.200 0.022 0.000 2.204 795 E HA -0.193 4.156 4.350 -0.003 0.000 0.195 795 E C 1.979 178.529 176.600 -0.082 0.000 0.990 795 E CA 1.144 57.500 56.400 -0.074 0.000 0.821 795 E CB -0.106 29.617 29.700 0.039 0.000 0.750 795 E HN 0.496 nan 8.360 nan 0.000 0.477 796 K N 0.372 120.755 120.400 -0.029 0.000 2.211 796 K HA -0.077 4.241 4.320 -0.003 0.000 0.203 796 K C 1.867 178.481 176.600 0.022 0.000 1.050 796 K CA 0.678 56.971 56.287 0.011 0.000 0.945 796 K CB 0.034 32.561 32.500 0.045 0.000 0.732 796 K HN 0.157 nan 8.250 nan 0.000 0.451 797 L N 0.293 121.505 121.223 -0.018 0.000 2.291 797 L HA -0.011 4.328 4.340 -0.003 0.000 0.214 797 L C 0.366 177.179 176.870 -0.095 0.000 1.120 797 L CA 0.180 54.992 54.840 -0.045 0.000 0.799 797 L CB -0.241 41.766 42.059 -0.087 0.000 0.925 797 L HN 0.161 nan 8.230 nan 0.000 0.446 798 R N 0.618 121.036 120.500 -0.138 0.000 3.416 798 R HA -0.131 4.207 4.340 -0.003 0.000 0.263 798 R C -0.569 175.665 176.300 -0.109 0.000 1.053 798 R CA 0.763 56.798 56.100 -0.107 0.000 0.705 798 R CB -2.852 27.417 30.300 -0.052 0.000 1.124 798 R HN 0.271 nan 8.270 nan 0.000 0.444 799 T N -0.247 114.199 114.554 -0.180 0.000 2.928 799 T HA 0.210 4.559 4.350 -0.003 0.000 0.296 799 T C -0.577 174.046 174.700 -0.129 0.000 1.000 799 T CA -0.760 61.269 62.100 -0.120 0.000 0.989 799 T CB 2.541 71.357 68.868 -0.086 0.000 1.005 799 T HN 0.104 nan 8.240 nan 0.000 0.442 800 D N 2.748 123.142 120.400 -0.011 0.000 2.317 800 D HA 0.428 5.067 4.640 -0.003 0.000 0.252 800 D C -0.550 175.840 176.300 0.150 0.000 1.174 800 D CA -0.207 53.852 54.000 0.099 0.000 0.866 800 D CB 0.443 41.292 40.800 0.082 0.000 1.127 800 D HN 0.383 nan 8.370 nan 0.000 0.467 801 I N 3.710 124.452 120.570 0.287 0.000 2.465 801 I HA 0.384 4.552 4.170 -0.003 0.000 0.291 801 I C -0.079 176.191 176.117 0.254 0.000 1.014 801 I CA -0.831 60.627 61.300 0.264 0.000 1.093 801 I CB 1.720 39.888 38.000 0.280 0.000 1.267 801 I HN 0.207 nan 8.210 nan 0.000 0.431 802 K N 4.658 125.211 120.400 0.255 0.000 2.422 802 K HA 0.573 4.891 4.320 -0.003 0.000 0.251 802 K C -1.194 175.548 176.600 0.237 0.000 0.933 802 K CA -0.844 55.568 56.287 0.208 0.000 0.798 802 K CB 3.109 35.689 32.500 0.134 0.000 1.238 802 K HN 0.224 nan 8.250 nan 0.000 0.428 803 V N 2.771 122.777 119.914 0.155 0.000 2.555 803 V HA 0.080 4.198 4.120 -0.003 0.000 0.286 803 V C 0.150 176.235 176.094 -0.016 0.000 1.044 803 V CA -0.584 61.712 62.300 -0.007 0.000 1.026 803 V CB 1.171 32.968 31.823 -0.043 0.000 0.981 803 V HN 0.442 nan 8.190 nan 0.000 0.480 804 V N 4.297 124.171 119.914 -0.066 0.000 2.546 804 V HA 0.160 4.279 4.120 -0.003 0.000 0.284 804 V C 0.538 176.602 176.094 -0.050 0.000 1.050 804 V CA -0.460 61.834 62.300 -0.011 0.000 0.981 804 V CB 1.473 33.312 31.823 0.027 0.000 0.990 804 V HN 0.884 nan 8.190 nan 0.000 0.474 805 D N 4.368 124.755 120.400 -0.021 0.000 2.450 805 D HA 0.015 4.653 4.640 -0.003 0.000 0.247 805 D C 1.022 177.300 176.300 -0.036 0.000 1.162 805 D CA -0.145 53.839 54.000 -0.026 0.000 0.879 805 D CB 0.990 41.784 40.800 -0.009 0.000 1.163 805 D HN 0.406 nan 8.370 nan 0.000 0.472 806 K N 2.264 122.639 120.400 -0.042 0.000 2.063 806 K HA -0.134 4.184 4.320 -0.003 0.000 0.208 806 K C 0.342 176.925 176.600 -0.029 0.000 1.048 806 K CA 1.090 57.353 56.287 -0.041 0.000 0.928 806 K CB 0.107 32.584 32.500 -0.038 0.000 0.713 806 K HN 0.486 nan 8.250 nan 0.000 0.442 807 D N 0.867 121.255 120.400 -0.021 0.000 3.071 807 D HA 0.072 4.711 4.640 -0.003 0.000 0.259 807 D C 0.001 176.294 176.300 -0.012 0.000 1.331 807 D CA 0.078 54.069 54.000 -0.015 0.000 0.861 807 D CB 0.408 41.202 40.800 -0.011 0.000 1.059 807 D HN -0.078 nan 8.370 nan 0.000 0.486 808 S N -0.039 115.652 115.700 -0.015 0.000 2.758 808 S HA 0.197 4.666 4.470 -0.003 0.000 0.292 808 S C 1.188 175.781 174.600 -0.013 0.000 1.131 808 S CA -0.379 57.815 58.200 -0.010 0.000 0.997 808 S CB 2.300 65.496 63.200 -0.008 0.000 1.111 808 S HN -0.019 nan 8.310 nan 0.000 0.552 809 E N 0.719 120.915 120.200 -0.008 0.000 2.122 809 E HA 0.030 4.378 4.350 -0.003 0.000 0.190 809 E C 1.637 178.223 176.600 -0.022 0.000 0.977 809 E CA 1.401 57.794 56.400 -0.011 0.000 0.820 809 E CB -0.143 29.555 29.700 -0.003 0.000 0.770 809 E HN 0.707 nan 8.360 nan 0.000 0.462 810 E N 0.224 120.412 120.200 -0.021 0.000 2.038 810 E HA -0.209 4.139 4.350 -0.003 0.000 0.195 810 E C 2.074 178.605 176.600 -0.115 0.000 1.000 810 E CA 1.156 57.522 56.400 -0.056 0.000 0.803 810 E CB -0.266 29.427 29.700 -0.011 0.000 0.750 810 E HN 0.339 nan 8.360 nan 0.000 0.448 811 A N 1.713 124.481 122.820 -0.088 0.000 1.883 811 A HA -0.270 4.048 4.320 -0.003 0.000 0.217 811 A C 1.988 179.539 177.584 -0.055 0.000 1.186 811 A CA 1.798 53.783 52.037 -0.088 0.000 0.624 811 A CB -0.410 18.554 19.000 -0.061 0.000 0.822 811 A HN 0.066 nan 8.150 nan 0.000 0.444 812 K N -0.515 119.863 120.400 -0.036 0.000 2.063 812 K HA -0.088 4.230 4.320 -0.003 0.000 0.208 812 K C 1.796 178.391 176.600 -0.008 0.000 1.048 812 K CA 1.666 57.943 56.287 -0.017 0.000 0.928 812 K CB -0.386 32.106 32.500 -0.013 0.000 0.713 812 K HN 0.565 nan 8.250 nan 0.000 0.442 813 I N 0.771 121.326 120.570 -0.024 0.000 2.315 813 I HA -0.254 3.915 4.170 -0.003 0.000 0.248 813 I C 2.148 178.278 176.117 0.021 0.000 1.117 813 I CA 1.182 62.471 61.300 -0.019 0.000 1.404 813 I CB -0.222 37.750 38.000 -0.048 0.000 1.071 813 I HN 0.124 nan 8.210 nan 0.000 0.419 814 I N 0.574 121.136 120.570 -0.014 0.000 2.353 814 I HA -0.232 3.936 4.170 -0.003 0.000 0.248 814 I C 2.428 178.629 176.117 0.140 0.000 1.119 814 I CA 1.263 62.589 61.300 0.044 0.000 1.417 814 I CB -0.292 37.629 38.000 -0.131 0.000 1.078 814 I HN 0.126 nan 8.210 nan 0.000 0.421 815 K N 0.192 120.634 120.400 0.070 0.000 2.097 815 K HA -0.211 4.108 4.320 -0.003 0.000 0.205 815 K C 2.182 178.845 176.600 0.105 0.000 1.050 815 K CA 1.131 57.460 56.287 0.071 0.000 0.938 815 K CB -0.118 32.398 32.500 0.026 0.000 0.718 815 K HN 0.102 nan 8.250 nan 0.000 0.442 816 Q N 0.015 119.879 119.800 0.106 0.000 2.084 816 Q HA -0.178 4.161 4.340 -0.003 0.000 0.202 816 Q C 1.803 177.928 176.000 0.209 0.000 0.978 816 Q CA 1.422 57.292 55.803 0.112 0.000 0.844 816 Q CB -0.314 28.465 28.738 0.069 0.000 0.898 816 Q HN 0.307 nan 8.270 nan 0.000 0.426 817 Y N -0.278 120.083 120.300 0.102 0.000 2.181 817 Y HA -0.163 4.386 4.550 -0.003 0.000 0.288 817 Y C 2.009 178.071 175.900 0.270 0.000 1.146 817 Y CA 1.109 59.325 58.100 0.195 0.000 1.164 817 Y CB -0.476 38.105 38.460 0.201 0.000 0.982 817 Y HN -0.028 nan 8.280 nan 0.000 0.515 818 V N 0.420 120.524 119.914 0.316 0.000 2.270 818 V HA -0.276 3.842 4.120 -0.003 0.000 0.245 818 V C 2.445 178.559 176.094 0.034 0.000 1.043 818 V CA 2.290 64.619 62.300 0.048 0.000 1.014 818 V CB -0.707 31.108 31.823 -0.012 0.000 0.645 818 V HN 0.217 nan 8.190 nan 0.000 0.447 819 K N 0.365 120.812 120.400 0.078 0.000 2.026 819 K HA -0.204 4.115 4.320 -0.003 0.000 0.208 819 K C 2.000 178.652 176.600 0.086 0.000 1.048 819 K CA 1.952 58.278 56.287 0.065 0.000 0.929 819 K CB -0.174 32.356 32.500 0.050 0.000 0.713 819 K HN 0.430 nan 8.250 nan 0.000 0.439 820 N N 0.118 118.890 118.700 0.120 0.000 2.270 820 N HA -0.098 4.640 4.740 -0.003 0.000 0.181 820 N C 1.359 176.951 175.510 0.138 0.000 1.016 820 N CA 1.674 54.795 53.050 0.118 0.000 0.870 820 N CB -0.291 38.270 38.487 0.123 0.000 0.979 820 N HN 0.425 nan 8.380 nan 0.000 0.431 821 T N -2.069 112.592 114.554 0.178 0.000 3.235 821 T HA -0.000 4.348 4.350 -0.003 0.000 0.251 821 T C 0.423 175.139 174.700 0.027 0.000 1.060 821 T CA -0.328 61.863 62.100 0.153 0.000 0.949 821 T CB -0.485 68.560 68.868 0.296 0.000 1.020 821 T HN 0.068 nan 8.240 nan 0.000 0.564 822 H N 2.343 121.370 119.070 -0.071 0.000 2.878 822 H HA 0.596 5.150 4.556 -0.003 0.000 0.290 822 H C 0.284 175.527 175.328 -0.142 0.000 1.065 822 H CA -0.781 55.184 56.048 -0.138 0.000 1.477 822 H CB 0.441 30.119 29.762 -0.141 0.000 1.484 822 H HN 0.475 nan 8.280 nan 0.000 0.504 823 A N 4.099 126.949 122.820 0.049 0.000 2.498 823 A HA 0.362 4.680 4.320 -0.003 0.000 0.239 823 A C 1.435 179.008 177.584 -0.019 0.000 1.068 823 A CA 0.245 52.192 52.037 -0.150 0.000 0.766 823 A CB -0.050 18.477 19.000 -0.789 0.000 1.003 823 A HN 0.944 nan 8.150 nan 0.000 0.497 824 A N 1.760 124.580 122.820 -0.000 0.000 1.877 824 A HA -0.097 4.221 4.320 -0.003 0.000 0.216 824 A C 2.178 179.739 177.584 -0.039 0.000 1.186 824 A CA 2.433 54.461 52.037 -0.015 0.000 0.620 824 A CB -1.241 17.773 19.000 0.023 0.000 0.822 824 A HN 1.533 nan 8.150 nan 0.000 0.443 825 T N -3.472 111.057 114.554 -0.042 0.000 3.160 825 T HA -0.023 4.325 4.350 -0.003 0.000 0.257 825 T C 0.754 175.451 174.700 -0.005 0.000 1.147 825 T CA 1.190 63.265 62.100 -0.043 0.000 1.064 825 T CB -0.684 68.171 68.868 -0.021 0.000 0.949 825 T HN 0.687 nan 8.240 nan 0.000 0.526 826 H N 0.977 120.037 119.070 -0.017 0.000 2.524 826 H HA 0.350 4.905 4.556 -0.003 0.000 0.297 826 H C 0.212 175.389 175.328 -0.252 0.000 1.115 826 H CA -0.783 55.196 56.048 -0.115 0.000 1.027 826 H CB 0.076 29.759 29.762 -0.133 0.000 1.591 826 H HN 0.186 nan 8.280 nan 0.000 0.543 827 N N 1.070 119.686 118.700 -0.141 0.000 2.758 827 N HA 0.100 4.838 4.740 -0.003 0.000 0.293 827 N C 0.740 176.120 175.510 -0.215 0.000 1.273 827 N CA 0.007 52.888 53.050 -0.281 0.000 1.022 827 N CB 0.957 39.297 38.487 -0.246 0.000 1.334 827 N HN 0.443 nan 8.380 nan 0.000 0.519 828 A N 0.122 122.795 122.820 -0.245 0.000 2.275 828 A HA 0.148 4.467 4.320 -0.003 0.000 0.212 828 A C -0.063 177.523 177.584 0.003 0.000 1.201 828 A CA 0.418 52.438 52.037 -0.029 0.000 0.843 828 A CB -0.204 18.873 19.000 0.129 0.000 0.873 828 A HN 0.429 nan 8.150 nan 0.000 0.492 829 Y N -4.085 116.138 120.300 -0.129 0.000 2.741 829 Y HA 0.666 5.214 4.550 -0.003 0.000 0.339 829 Y C -1.655 174.133 175.900 -0.186 0.000 1.226 829 Y CA -2.286 55.643 58.100 -0.286 0.000 1.072 829 Y CB 0.189 38.182 38.460 -0.778 0.000 1.331 829 Y HN -0.078 nan 8.280 nan 0.000 0.453 830 D N 0.622 121.072 120.400 0.085 0.000 2.392 830 D HA 0.606 5.244 4.640 -0.003 0.000 0.246 830 D C -1.518 174.811 176.300 0.048 0.000 1.013 830 D CA -0.269 53.745 54.000 0.024 0.000 0.993 830 D CB 2.501 43.282 40.800 -0.032 0.000 1.219 830 D HN 0.436 nan 8.370 nan 0.000 0.538 831 L N 0.971 122.181 121.223 -0.022 0.000 2.410 831 L HA 0.372 4.711 4.340 -0.003 0.000 0.270 831 L C -0.616 176.178 176.870 -0.127 0.000 0.983 831 L CA -0.495 54.231 54.840 -0.190 0.000 0.822 831 L CB 1.603 43.511 42.059 -0.251 0.000 1.285 831 L HN 0.255 nan 8.230 nan 0.000 0.409 832 K N 2.981 123.302 120.400 -0.131 0.000 2.426 832 K HA 0.608 4.926 4.320 -0.003 0.000 0.254 832 K C -1.393 175.171 176.600 -0.061 0.000 0.936 832 K CA -0.644 55.602 56.287 -0.068 0.000 0.801 832 K CB 1.878 34.359 32.500 -0.031 0.000 1.139 832 K HN 0.352 nan 8.250 nan 0.000 0.424 833 V N 5.505 125.393 119.914 -0.044 0.000 2.397 833 V HA 0.002 4.121 4.120 -0.003 0.000 0.262 833 V C 1.244 177.327 176.094 -0.018 0.000 1.047 833 V CA -0.166 62.118 62.300 -0.027 0.000 1.003 833 V CB 0.802 32.615 31.823 -0.016 0.000 1.037 833 V HN 0.694 nan 8.190 nan 0.000 0.480 834 V N 3.316 123.229 119.914 -0.002 0.000 2.302 834 V HA 0.091 4.210 4.120 -0.003 0.000 0.243 834 V C 0.841 176.915 176.094 -0.034 0.000 1.036 834 V CA 1.305 63.605 62.300 0.001 0.000 1.020 834 V CB -0.135 31.709 31.823 0.034 0.000 0.657 834 V HN 0.846 nan 8.190 nan 0.000 0.453 835 E N -0.995 119.175 120.200 -0.051 0.000 2.366 835 E HA 0.576 4.924 4.350 -0.003 0.000 0.278 835 E C -1.369 175.071 176.600 -0.266 0.000 0.923 835 E CA -0.444 55.821 56.400 -0.226 0.000 0.761 835 E CB 3.015 32.511 29.700 -0.340 0.000 1.231 835 E HN 0.185 nan 8.360 nan 0.000 0.443 836 I N 2.116 122.445 120.570 -0.401 0.000 2.436 836 I HA 0.419 4.588 4.170 -0.003 0.000 0.289 836 I C -0.848 175.056 176.117 -0.355 0.000 1.010 836 I CA -0.674 60.503 61.300 -0.205 0.000 1.098 836 I CB 0.949 38.888 38.000 -0.101 0.000 1.266 836 I HN 0.271 nan 8.210 nan 0.000 0.434 837 F N 4.372 124.415 119.950 0.155 0.000 2.508 837 F HA 0.555 5.081 4.527 -0.003 0.000 0.325 837 F C 0.366 176.297 175.800 0.219 0.000 1.090 837 F CA -0.794 57.300 58.000 0.156 0.000 0.945 837 F CB 1.479 40.552 39.000 0.121 0.000 1.156 837 F HN 0.246 nan 8.300 nan 0.000 0.463 838 R N 3.811 124.513 120.500 0.337 0.000 2.265 838 R HA 0.595 4.933 4.340 -0.003 0.000 0.319 838 R C -0.855 175.519 176.300 0.123 0.000 1.006 838 R CA -0.476 55.724 56.100 0.167 0.000 0.880 838 R CB 0.939 31.309 30.300 0.116 0.000 1.077 838 R HN 0.807 nan 8.270 nan 0.000 0.454 839 I N -0.664 119.924 120.570 0.030 0.000 2.569 839 I HA 0.523 4.691 4.170 -0.003 0.000 0.296 839 I C -0.722 175.380 176.117 -0.025 0.000 1.028 839 I CA -0.769 60.555 61.300 0.039 0.000 1.082 839 I CB 2.356 40.395 38.000 0.065 0.000 1.264 839 I HN 0.486 nan 8.210 nan 0.000 0.429 840 E N 5.293 125.490 120.200 -0.006 0.000 2.373 840 E HA 0.371 4.719 4.350 -0.003 0.000 0.251 840 E C -1.048 175.540 176.600 -0.020 0.000 0.923 840 E CA -0.725 55.659 56.400 -0.026 0.000 0.798 840 E CB 1.374 31.062 29.700 -0.019 0.000 1.303 840 E HN 0.617 nan 8.360 nan 0.000 0.412 841 R N 2.195 122.679 120.500 -0.027 0.000 2.594 841 R HA 0.072 4.411 4.340 -0.003 0.000 0.272 841 R C 0.208 176.496 176.300 -0.019 0.000 1.074 841 R CA -0.158 55.927 56.100 -0.026 0.000 1.105 841 R CB 0.699 30.984 30.300 -0.025 0.000 1.008 841 R HN 0.554 nan 8.270 nan 0.000 0.472 842 E N 0.847 121.035 120.200 -0.020 0.000 2.415 842 E HA -0.017 4.332 4.350 -0.003 0.000 0.260 842 E C 0.617 177.216 176.600 -0.002 0.000 1.016 842 E CA 0.806 57.200 56.400 -0.011 0.000 0.924 842 E CB 0.245 29.935 29.700 -0.016 0.000 0.961 842 E HN 0.794 nan 8.360 nan 0.000 0.459 843 G N 4.231 113.034 108.800 0.006 0.000 2.189 843 G HA2 -0.389 3.569 3.960 -0.003 0.000 0.267 843 G HA3 -0.389 3.569 3.960 -0.003 0.000 0.267 843 G C 0.777 175.693 174.900 0.027 0.000 0.975 843 G CA 0.669 45.779 45.100 0.016 0.000 0.644 843 G HN 0.710 nan 8.290 nan 0.000 0.537 844 E N 0.680 120.892 120.200 0.020 0.000 2.072 844 E HA -0.076 4.272 4.350 -0.003 0.000 0.190 844 E C 2.770 179.409 176.600 0.065 0.000 0.982 844 E CA 1.565 57.984 56.400 0.031 0.000 0.803 844 E CB -0.170 29.527 29.700 -0.005 0.000 0.755 844 E HN 0.751 nan 8.360 nan 0.000 0.453 845 S N 0.178 115.905 115.700 0.045 0.000 2.399 845 S HA -0.223 4.245 4.470 -0.003 0.000 0.231 845 S C 2.002 176.670 174.600 0.114 0.000 1.022 845 S CA 1.224 59.471 58.200 0.078 0.000 0.983 845 S CB -0.146 63.077 63.200 0.038 0.000 0.803 845 S HN 0.128 nan 8.310 nan 0.000 0.480 846 Q N 1.526 121.371 119.800 0.075 0.000 2.187 846 Q HA 0.179 4.517 4.340 -0.003 0.000 0.199 846 Q C 2.248 178.291 176.000 0.072 0.000 0.957 846 Q CA 1.184 57.022 55.803 0.058 0.000 0.857 846 Q CB -0.338 28.420 28.738 0.033 0.000 0.929 846 Q HN 0.692 nan 8.270 nan 0.000 0.453 847 R N -1.235 119.325 120.500 0.100 0.000 2.092 847 R HA -0.159 4.179 4.340 -0.003 0.000 0.231 847 R C 1.599 178.022 176.300 0.205 0.000 1.119 847 R CA 1.320 57.494 56.100 0.123 0.000 0.970 847 R CB -0.249 30.122 30.300 0.119 0.000 0.864 847 R HN 0.393 nan 8.270 nan 0.000 0.440 848 Y N 1.082 121.445 120.300 0.105 0.000 2.544 848 Y HA 0.031 4.580 4.550 -0.003 0.000 0.286 848 Y C 1.817 177.803 175.900 0.143 0.000 1.141 848 Y CA 0.611 58.824 58.100 0.188 0.000 1.299 848 Y CB 0.124 38.641 38.460 0.095 0.000 1.030 848 Y HN -0.084 nan 8.280 nan 0.000 0.543 849 K N 1.582 122.010 120.400 0.047 0.000 2.059 849 K HA -0.179 4.140 4.320 -0.003 0.000 0.212 849 K C -0.714 175.749 176.600 -0.230 0.000 1.050 849 K CA 2.222 58.470 56.287 -0.066 0.000 0.927 849 K CB -1.419 31.066 32.500 -0.026 0.000 0.714 849 K HN 0.295 nan 8.250 nan 0.000 0.447 850 P HA -0.138 nan 4.420 nan 0.000 0.220 850 P C 0.738 177.654 177.300 -0.640 0.000 1.148 850 P CA 1.185 63.996 63.100 -0.481 0.000 0.803 850 P CB -0.082 31.273 31.700 -0.574 0.000 0.782 851 F N 0.270 119.954 119.950 -0.444 0.000 2.802 851 F HA 0.064 4.590 4.527 -0.003 0.000 0.300 851 F C 2.078 177.582 175.800 -0.493 0.000 1.168 851 F CA 0.585 58.270 58.000 -0.524 0.000 1.433 851 F CB -0.597 37.981 39.000 -0.703 0.000 1.115 851 F HN -0.197 nan 8.300 nan 0.000 0.582 852 K N 0.157 120.361 120.400 -0.328 0.000 2.442 852 K HA -0.069 4.249 4.320 -0.003 0.000 0.198 852 K C 1.662 178.203 176.600 -0.098 0.000 1.042 852 K CA 0.572 56.771 56.287 -0.146 0.000 0.958 852 K CB -0.092 32.360 32.500 -0.081 0.000 0.766 852 K HN 0.318 nan 8.250 nan 0.000 0.474 853 Q N 0.052 119.769 119.800 -0.138 0.000 2.389 853 Q HA 0.102 4.440 4.340 -0.003 0.000 0.204 853 Q C 1.007 176.972 176.000 -0.058 0.000 0.944 853 Q CA 0.249 55.994 55.803 -0.097 0.000 0.908 853 Q CB 0.171 28.832 28.738 -0.128 0.000 1.002 853 Q HN 0.294 nan 8.270 nan 0.000 0.493 854 L N 2.274 123.451 121.223 -0.077 0.000 2.436 854 L HA 0.080 4.419 4.340 -0.003 0.000 0.265 854 L C 0.881 177.737 176.870 -0.023 0.000 1.168 854 L CA -0.440 54.355 54.840 -0.075 0.000 0.815 854 L CB 0.515 42.464 42.059 -0.183 0.000 1.109 854 L HN 0.280 nan 8.230 nan 0.000 0.462 855 H N 1.652 120.688 119.070 -0.057 0.000 2.523 855 H HA 0.162 4.717 4.556 -0.003 0.000 0.345 855 H C 0.023 175.342 175.328 -0.016 0.000 1.261 855 H CA -0.833 55.200 56.048 -0.024 0.000 1.343 855 H CB 0.576 30.334 29.762 -0.007 0.000 1.650 855 H HN 0.632 nan 8.280 nan 0.000 0.591 856 N N -0.047 118.624 118.700 -0.048 0.000 2.708 856 N HA -0.209 4.530 4.740 -0.003 0.000 0.255 856 N C -1.280 174.154 175.510 -0.126 0.000 1.046 856 N CA 0.341 53.335 53.050 -0.094 0.000 0.715 856 N CB -1.023 37.377 38.487 -0.145 0.000 0.895 856 N HN 0.643 nan 8.380 nan 0.000 0.545 857 R N 1.299 121.749 120.500 -0.083 0.000 2.207 857 R HA 0.389 4.727 4.340 -0.003 0.000 0.334 857 R C -0.086 176.147 176.300 -0.112 0.000 1.013 857 R CA -0.329 55.722 56.100 -0.081 0.000 0.858 857 R CB 1.063 31.357 30.300 -0.011 0.000 1.094 857 R HN 0.389 nan 8.270 nan 0.000 0.457 858 Q N 1.977 121.668 119.800 -0.181 0.000 2.351 858 Q HA 0.370 4.708 4.340 -0.003 0.000 0.273 858 Q C -1.145 174.710 176.000 -0.243 0.000 1.077 858 Q CA -1.299 54.374 55.803 -0.216 0.000 0.843 858 Q CB 2.480 31.043 28.738 -0.292 0.000 1.367 858 Q HN 0.238 nan 8.270 nan 0.000 0.449 859 L N 2.654 123.756 121.223 -0.202 0.000 2.259 859 L HA 0.400 4.738 4.340 -0.003 0.000 0.288 859 L C -1.466 175.292 176.870 -0.187 0.000 1.051 859 L CA 0.226 54.960 54.840 -0.177 0.000 0.824 859 L CB 0.225 42.223 42.059 -0.102 0.000 1.206 859 L HN 0.455 nan 8.230 nan 0.000 0.429 860 L N 3.193 124.259 121.223 -0.262 0.000 2.303 860 L HA 0.531 4.869 4.340 -0.003 0.000 0.266 860 L C -0.836 176.004 176.870 -0.050 0.000 1.011 860 L CA -0.815 53.917 54.840 -0.180 0.000 0.818 860 L CB 1.495 43.440 42.059 -0.190 0.000 1.326 860 L HN 0.474 nan 8.230 nan 0.000 0.435 861 W N -0.443 121.001 121.300 0.240 0.000 2.303 861 W HA 0.413 5.071 4.660 -0.003 0.000 0.334 861 W C -0.142 176.601 176.519 0.373 0.000 1.197 861 W CA 0.110 57.591 57.345 0.226 0.000 1.262 861 W CB 0.579 30.078 29.460 0.065 0.000 1.153 861 W HN 0.379 nan 8.180 nan 0.000 0.596 862 H N 0.521 119.879 119.070 0.480 0.000 3.277 862 H HA 0.416 4.971 4.556 -0.003 0.000 0.329 862 H C -0.157 175.308 175.328 0.228 0.000 1.034 862 H CA -0.455 55.723 56.048 0.217 0.000 1.530 862 H CB 0.446 30.232 29.762 0.040 0.000 1.837 862 H HN 0.518 nan 8.280 nan 0.000 0.493 863 G N 2.312 110.972 108.800 -0.232 0.000 2.412 863 G HA2 0.527 4.486 3.960 -0.003 0.000 0.318 863 G HA3 0.527 4.486 3.960 -0.003 0.000 0.318 863 G C -0.994 173.835 174.900 -0.118 0.000 1.146 863 G CA -0.367 44.722 45.100 -0.017 0.000 0.882 863 G HN 0.601 nan 8.290 nan 0.000 0.501 864 S N -0.647 115.150 115.700 0.162 0.000 2.587 864 S HA 0.471 4.939 4.470 -0.003 0.000 0.269 864 S C -0.374 174.433 174.600 0.346 0.000 1.154 864 S CA -0.838 57.464 58.200 0.169 0.000 0.824 864 S CB 1.099 64.290 63.200 -0.016 0.000 1.118 864 S HN 0.702 nan 8.310 nan 0.000 0.462 865 R N 0.920 121.588 120.500 0.280 0.000 2.643 865 R HA 0.186 4.525 4.340 -0.003 0.000 0.270 865 R C 1.657 178.163 176.300 0.343 0.000 1.061 865 R CA 0.597 56.846 56.100 0.249 0.000 1.107 865 R CB 0.113 30.520 30.300 0.178 0.000 0.999 865 R HN 0.856 nan 8.270 nan 0.000 0.460 866 T N -2.400 112.280 114.554 0.210 0.000 2.803 866 T HA -0.197 4.151 4.350 -0.003 0.000 0.269 866 T C 1.808 176.633 174.700 0.209 0.000 1.052 866 T CA 1.803 64.008 62.100 0.175 0.000 1.136 866 T CB -0.519 68.353 68.868 0.007 0.000 0.864 866 T HN 0.780 nan 8.240 nan 0.000 0.467 867 T N -0.346 114.290 114.554 0.136 0.000 3.051 867 T HA 0.032 4.381 4.350 -0.003 0.000 0.269 867 T C 1.644 176.396 174.700 0.087 0.000 1.127 867 T CA 0.658 62.811 62.100 0.087 0.000 1.107 867 T CB -0.397 68.507 68.868 0.060 0.000 0.898 867 T HN 0.303 nan 8.240 nan 0.000 0.517 868 N N 0.041 118.815 118.700 0.123 0.000 2.325 868 N HA 0.247 4.986 4.740 -0.003 0.000 0.182 868 N C 0.791 176.239 175.510 -0.103 0.000 1.088 868 N CA 0.029 53.080 53.050 0.001 0.000 0.879 868 N CB -0.285 38.171 38.487 -0.050 0.000 0.983 868 N HN 0.398 nan 8.380 nan 0.000 0.471 869 F N 1.465 121.388 119.950 -0.045 0.000 2.293 869 F HA 0.024 4.550 4.527 -0.003 0.000 0.300 869 F C 2.271 177.989 175.800 -0.138 0.000 1.086 869 F CA 0.593 58.550 58.000 -0.071 0.000 1.375 869 F CB -0.266 38.697 39.000 -0.062 0.000 1.045 869 F HN 0.015 nan 8.300 nan 0.000 0.516 870 A N -0.042 122.719 122.820 -0.098 0.000 1.969 870 A HA 0.023 4.341 4.320 -0.003 0.000 0.218 870 A C 2.530 180.052 177.584 -0.104 0.000 1.169 870 A CA 1.576 53.469 52.037 -0.240 0.000 0.635 870 A CB -1.383 17.296 19.000 -0.535 0.000 0.810 870 A HN 0.382 nan 8.150 nan 0.000 0.445 871 G N -0.164 108.588 108.800 -0.080 0.000 2.408 871 G HA2 -0.063 3.896 3.960 -0.003 0.000 0.215 871 G HA3 -0.063 3.896 3.960 -0.003 0.000 0.215 871 G C 1.501 176.353 174.900 -0.079 0.000 1.156 871 G CA 0.890 45.957 45.100 -0.056 0.000 0.793 871 G HN 0.437 nan 8.290 nan 0.000 0.535 872 I N 0.180 120.668 120.570 -0.137 0.000 2.226 872 I HA -0.107 4.062 4.170 -0.003 0.000 0.245 872 I C 2.461 178.525 176.117 -0.088 0.000 1.100 872 I CA 0.477 61.675 61.300 -0.170 0.000 1.374 872 I CB -0.089 37.689 38.000 -0.369 0.000 1.057 872 I HN 0.073 nan 8.210 nan 0.000 0.413 873 L N 0.425 121.623 121.223 -0.042 0.000 2.072 873 L HA -0.140 4.198 4.340 -0.003 0.000 0.205 873 L C 2.809 179.663 176.870 -0.027 0.000 1.079 873 L CA 2.110 56.943 54.840 -0.012 0.000 0.752 873 L CB -1.221 40.845 42.059 0.011 0.000 0.906 873 L HN 0.329 nan 8.230 nan 0.000 0.436 874 S N -1.948 113.736 115.700 -0.027 0.000 2.425 874 S HA -0.080 4.389 4.470 -0.003 0.000 0.225 874 S C 1.634 176.223 174.600 -0.017 0.000 1.024 874 S CA 0.375 58.566 58.200 -0.016 0.000 0.951 874 S CB -0.059 63.144 63.200 0.005 0.000 0.796 874 S HN 0.445 nan 8.310 nan 0.000 0.498 875 Q N 0.879 120.663 119.800 -0.026 0.000 2.378 875 Q HA 0.378 4.717 4.340 -0.003 0.000 0.229 875 Q C 1.225 177.204 176.000 -0.036 0.000 0.882 875 Q CA 0.672 56.460 55.803 -0.025 0.000 0.936 875 Q CB 0.482 29.206 28.738 -0.025 0.000 1.092 875 Q HN 0.691 nan 8.270 nan 0.000 0.535 876 G N 1.191 109.961 108.800 -0.051 0.000 2.710 876 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.668 876 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.668 876 G C -0.805 174.039 174.900 -0.094 0.000 1.320 876 G CA -0.779 44.285 45.100 -0.061 0.000 0.860 876 G HN 0.140 nan 8.290 nan 0.000 0.538 877 L N 0.637 121.790 121.223 -0.118 0.000 2.410 877 L HA 0.444 4.782 4.340 -0.003 0.000 0.273 877 L C 1.349 178.141 176.870 -0.131 0.000 1.152 877 L CA 0.004 54.734 54.840 -0.184 0.000 0.855 877 L CB 0.441 42.336 42.059 -0.273 0.000 1.129 877 L HN 0.560 nan 8.230 nan 0.000 0.463 878 R N 3.454 123.878 120.500 -0.127 0.000 2.832 878 R HA 0.649 4.987 4.340 -0.003 0.000 0.271 878 R C -0.882 175.357 176.300 -0.103 0.000 0.996 878 R CA -1.020 55.025 56.100 -0.092 0.000 0.977 878 R CB 2.193 32.454 30.300 -0.065 0.000 1.168 878 R HN 0.463 nan 8.270 nan 0.000 0.482 879 I N 1.492 122.005 120.570 -0.096 0.000 2.428 879 I HA 0.257 4.425 4.170 -0.003 0.000 0.296 879 I C 0.546 176.569 176.117 -0.157 0.000 0.985 879 I CA -0.576 60.649 61.300 -0.124 0.000 1.260 879 I CB 1.727 39.675 38.000 -0.088 0.000 1.389 879 I HN 0.673 nan 8.210 nan 0.000 0.484 880 A N 7.248 129.909 122.820 -0.264 0.000 2.561 880 A HA 0.240 4.558 4.320 -0.003 0.000 0.234 880 A C -2.281 175.146 177.584 -0.262 0.000 1.055 880 A CA -0.677 51.181 52.037 -0.299 0.000 0.756 880 A CB -0.807 17.848 19.000 -0.575 0.000 0.986 880 A HN 0.428 nan 8.150 nan 0.000 0.505 881 P HA 0.042 nan 4.420 nan 0.000 0.267 881 P C -1.713 175.445 177.300 -0.237 0.000 1.201 881 P CA -0.918 62.018 63.100 -0.274 0.000 0.775 881 P CB 0.132 31.597 31.700 -0.391 0.000 0.854 882 P HA -0.159 nan 4.420 nan 0.000 0.222 882 P C 0.616 177.868 177.300 -0.080 0.000 1.147 882 P CA 1.520 64.570 63.100 -0.085 0.000 0.790 882 P CB 0.128 31.799 31.700 -0.048 0.000 0.780 883 E N 0.408 120.542 120.200 -0.111 0.000 2.274 883 E HA 0.097 4.446 4.350 -0.003 0.000 0.194 883 E C 1.194 177.762 176.600 -0.054 0.000 0.996 883 E CA 0.256 56.624 56.400 -0.054 0.000 0.840 883 E CB -0.712 28.989 29.700 0.002 0.000 0.772 883 E HN 0.257 nan 8.360 nan 0.000 0.491 884 A N 2.160 124.863 122.820 -0.195 0.000 2.462 884 A HA 0.284 4.602 4.320 -0.003 0.000 0.243 884 A C -2.274 175.353 177.584 0.071 0.000 1.076 884 A CA -1.228 50.764 52.037 -0.076 0.000 0.773 884 A CB -0.046 18.836 19.000 -0.197 0.000 1.010 884 A HN -0.097 nan 8.150 nan 0.000 0.493 885 P HA 0.112 nan 4.420 nan 0.000 0.276 885 P C 0.889 178.257 177.300 0.114 0.000 1.235 885 P CA -0.278 62.855 63.100 0.055 0.000 0.772 885 P CB 1.126 32.819 31.700 -0.012 0.000 0.871 886 V N 3.517 123.479 119.914 0.080 0.000 2.720 886 V HA -0.204 3.915 4.120 -0.003 0.000 0.256 886 V C 1.518 177.614 176.094 0.004 0.000 1.082 886 V CA 2.578 64.963 62.300 0.141 0.000 1.101 886 V CB -1.150 30.726 31.823 0.088 0.000 0.693 886 V HN 0.582 nan 8.190 nan 0.000 0.479 887 T N 0.185 114.614 114.554 -0.207 0.000 2.881 887 T HA -0.081 4.267 4.350 -0.003 0.000 0.270 887 T C 1.643 176.195 174.700 -0.247 0.000 1.068 887 T CA 1.237 63.094 62.100 -0.406 0.000 1.131 887 T CB -0.598 68.098 68.868 -0.287 0.000 0.871 887 T HN 0.640 nan 8.240 nan 0.000 0.479 888 G N -0.069 108.555 108.800 -0.292 0.000 2.776 888 G HA2 0.111 4.069 3.960 -0.003 0.000 0.209 888 G HA3 0.111 4.069 3.960 -0.003 0.000 0.209 888 G C -0.342 174.071 174.900 -0.812 0.000 1.145 888 G CA -0.031 44.736 45.100 -0.556 0.000 0.791 888 G HN 0.524 nan 8.290 nan 0.000 0.530 889 Y N -1.370 118.970 120.300 0.066 0.000 2.315 889 Y HA 0.376 4.925 4.550 -0.002 0.000 0.324 889 Y C 0.913 176.971 175.900 0.265 0.000 1.062 889 Y CA -1.179 56.995 58.100 0.122 0.000 1.159 889 Y CB 1.389 39.947 38.460 0.165 0.000 1.145 889 Y HN -0.023 nan 8.280 nan 0.000 0.442 890 M N 1.533 121.299 119.600 0.277 0.000 3.023 890 M HA -0.263 4.215 4.480 -0.003 0.000 0.274 890 M C 0.272 176.559 176.300 -0.021 0.000 1.053 890 M CA 2.300 57.634 55.300 0.056 0.000 1.063 890 M CB -0.141 32.408 32.600 -0.086 0.000 1.223 890 M HN 0.683 nan 8.290 nan 0.000 0.530 891 F N 1.200 121.395 119.950 0.409 0.000 2.843 891 F HA 0.367 4.892 4.527 -0.002 0.000 0.290 891 F C 1.122 177.159 175.800 0.394 0.000 1.221 891 F CA 0.535 58.707 58.000 0.286 0.000 1.413 891 F CB -1.050 38.046 39.000 0.159 0.000 1.019 891 F HN 0.545 nan 8.300 nan 0.000 0.512 892 G N 0.712 109.841 108.800 0.548 0.000 2.725 892 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.220 892 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.220 892 G C -0.464 174.708 174.900 0.453 0.000 1.357 892 G CA -1.107 44.287 45.100 0.491 0.000 0.866 892 G HN 0.256 nan 8.290 nan 0.000 0.548 893 K N 1.107 121.671 120.400 0.273 0.000 2.219 893 K HA 0.554 4.872 4.320 -0.003 0.000 0.280 893 K C 0.802 177.459 176.600 0.095 0.000 1.104 893 K CA 0.567 56.856 56.287 0.004 0.000 0.925 893 K CB 0.739 33.157 32.500 -0.136 0.000 1.261 893 K HN 1.006 nan 8.250 nan 0.000 0.445 894 G N 1.816 110.618 108.800 0.004 0.000 2.975 894 G HA2 0.556 4.514 3.960 -0.003 0.000 0.291 894 G HA3 0.556 4.514 3.960 -0.003 0.000 0.291 894 G C -1.117 173.696 174.900 -0.145 0.000 1.334 894 G CA -0.852 44.078 45.100 -0.284 0.000 0.843 894 G HN 0.363 nan 8.290 nan 0.000 0.548 895 I N 0.872 121.297 120.570 -0.241 0.000 2.330 895 I HA 0.314 4.483 4.170 -0.003 0.000 0.289 895 I C -1.055 174.943 176.117 -0.198 0.000 1.001 895 I CA -0.607 60.597 61.300 -0.159 0.000 1.193 895 I CB 1.251 39.162 38.000 -0.147 0.000 1.345 895 I HN 0.244 nan 8.210 nan 0.000 0.461 896 Y N 6.045 126.158 120.300 -0.311 0.000 2.310 896 Y HA 0.567 5.115 4.550 -0.003 0.000 0.326 896 Y C -0.266 175.415 175.900 -0.366 0.000 1.151 896 Y CA -0.444 57.545 58.100 -0.184 0.000 1.195 896 Y CB 0.843 39.249 38.460 -0.089 0.000 1.210 896 Y HN 0.307 nan 8.280 nan 0.000 0.483 897 F N 0.224 120.361 119.950 0.311 0.000 2.629 897 F HA 0.835 5.361 4.527 -0.002 0.000 0.316 897 F C -0.224 175.823 175.800 0.411 0.000 1.081 897 F CA -1.184 57.013 58.000 0.330 0.000 0.954 897 F CB 1.671 40.803 39.000 0.221 0.000 1.337 897 F HN 0.482 nan 8.300 nan 0.000 0.474 898 A N 0.095 123.296 122.820 0.635 0.000 2.527 898 A HA 0.626 4.945 4.320 -0.003 0.000 0.293 898 A C -0.916 177.048 177.584 0.632 0.000 1.117 898 A CA -0.496 51.896 52.037 0.592 0.000 0.723 898 A CB 1.227 20.479 19.000 0.420 0.000 1.313 898 A HN 0.762 nan 8.150 nan 0.000 0.411 899 D N -0.591 120.176 120.400 0.612 0.000 2.407 899 D HA 0.144 4.782 4.640 -0.003 0.000 0.208 899 D C -0.006 176.629 176.300 0.559 0.000 1.083 899 D CA 0.284 54.639 54.000 0.592 0.000 0.844 899 D CB 0.105 41.213 40.800 0.514 0.000 0.967 899 D HN 0.257 nan 8.370 nan 0.000 0.506 900 M N 1.445 121.255 119.600 0.350 0.000 2.149 900 M HA 0.194 4.673 4.480 -0.003 0.000 0.342 900 M C 1.122 177.313 176.300 -0.181 0.000 1.068 900 M CA -0.638 54.714 55.300 0.087 0.000 0.991 900 M CB 2.056 34.596 32.600 -0.100 0.000 1.596 900 M HN -0.162 nan 8.290 nan 0.000 0.439 901 V N 3.667 123.259 119.914 -0.537 0.000 2.469 901 V HA -0.245 3.873 4.120 -0.003 0.000 0.251 901 V C 2.120 177.785 176.094 -0.715 0.000 1.064 901 V CA 2.904 64.488 62.300 -1.194 0.000 1.066 901 V CB -0.060 30.950 31.823 -1.356 0.000 0.667 901 V HN 1.036 nan 8.190 nan 0.000 0.461 902 S N -0.753 114.628 115.700 -0.532 0.000 2.428 902 S HA -0.228 4.240 4.470 -0.003 0.000 0.230 902 S C 2.049 176.508 174.600 -0.234 0.000 1.014 902 S CA 1.525 59.469 58.200 -0.427 0.000 0.957 902 S CB -0.482 62.458 63.200 -0.432 0.000 0.784 902 S HN 0.732 nan 8.310 nan 0.000 0.499 903 K N 1.143 121.474 120.400 -0.116 0.000 2.097 903 K HA 0.035 4.353 4.320 -0.003 0.000 0.205 903 K C 2.094 178.750 176.600 0.092 0.000 1.050 903 K CA 1.417 57.719 56.287 0.024 0.000 0.938 903 K CB -0.274 32.329 32.500 0.172 0.000 0.718 903 K HN 0.384 nan 8.250 nan 0.000 0.442 904 S N 0.377 116.111 115.700 0.056 0.000 2.395 904 S HA -0.000 4.468 4.470 -0.003 0.000 0.225 904 S C 1.949 176.592 174.600 0.072 0.000 1.027 904 S CA 0.806 59.089 58.200 0.138 0.000 0.965 904 S CB -0.030 63.230 63.200 0.099 0.000 0.812 904 S HN 0.496 nan 8.310 nan 0.000 0.482 905 A N 2.508 125.284 122.820 -0.073 0.000 2.076 905 A HA -0.131 4.187 4.320 -0.003 0.000 0.220 905 A C 1.770 179.387 177.584 0.055 0.000 1.160 905 A CA 1.317 53.364 52.037 0.017 0.000 0.653 905 A CB -0.537 18.388 19.000 -0.126 0.000 0.801 905 A HN 0.406 nan 8.150 nan 0.000 0.455 906 N N -1.229 117.411 118.700 -0.101 0.000 2.381 906 N HA -0.095 4.643 4.740 -0.003 0.000 0.182 906 N C 0.719 175.924 175.510 -0.509 0.000 1.025 906 N CA 1.023 53.905 53.050 -0.280 0.000 0.888 906 N CB -0.423 37.788 38.487 -0.461 0.000 0.965 906 N HN 0.663 nan 8.380 nan 0.000 0.438 907 Y N -0.472 119.669 120.300 -0.265 0.000 2.529 907 Y HA 0.077 4.625 4.550 -0.003 0.000 0.290 907 Y C 1.945 177.684 175.900 -0.268 0.000 1.177 907 Y CA -0.151 57.745 58.100 -0.340 0.000 1.305 907 Y CB -0.172 38.171 38.460 -0.194 0.000 1.047 907 Y HN 0.069 nan 8.280 nan 0.000 0.522 908 C N -1.579 117.660 119.300 -0.102 0.000 2.464 908 C HA -0.043 4.415 4.460 -0.003 0.000 0.278 908 C C 0.425 175.380 174.990 -0.058 0.000 1.375 908 C CA 0.599 59.599 59.018 -0.031 0.000 1.761 908 C CB -1.410 26.284 27.740 -0.077 0.000 1.944 908 C HN 0.688 nan 8.230 nan 0.000 0.509 909 H N 1.012 120.001 119.070 -0.135 0.000 2.750 909 H HA -0.134 4.420 4.556 -0.003 0.000 0.327 909 H C 0.574 175.761 175.328 -0.236 0.000 1.199 909 H CA 0.547 56.504 56.048 -0.152 0.000 1.149 909 H CB -1.434 28.276 29.762 -0.088 0.000 1.543 909 H HN 0.645 nan 8.280 nan 0.000 0.427 910 T N -3.280 111.084 114.554 -0.317 0.000 2.884 910 T HA 0.772 5.120 4.350 -0.003 0.000 0.277 910 T C 0.530 175.057 174.700 -0.289 0.000 0.976 910 T CA -0.170 61.691 62.100 -0.398 0.000 0.956 910 T CB 2.723 71.074 68.868 -0.862 0.000 1.113 910 T HN 0.295 nan 8.240 nan 0.000 0.554 911 S N -1.727 113.779 115.700 -0.323 0.000 2.688 911 S HA 0.299 4.767 4.470 -0.003 0.000 0.275 911 S C 0.437 174.718 174.600 -0.532 0.000 1.175 911 S CA -0.587 57.315 58.200 -0.497 0.000 0.818 911 S CB 1.620 64.639 63.200 -0.301 0.000 1.157 911 S HN 0.902 nan 8.310 nan 0.000 0.482 912 Q N 0.157 119.607 119.800 -0.584 0.000 2.311 912 Q HA 0.155 4.494 4.340 -0.003 0.000 0.203 912 Q C 1.458 177.378 176.000 -0.133 0.000 0.954 912 Q CA 1.163 56.795 55.803 -0.284 0.000 0.885 912 Q CB -0.216 28.394 28.738 -0.213 0.000 0.963 912 Q HN 0.707 nan 8.270 nan 0.000 0.471 913 A N 0.000 122.728 122.820 -0.155 0.000 2.218 913 A HA 0.017 4.336 4.320 -0.003 0.000 0.209 913 A C 0.107 177.639 177.584 -0.087 0.000 1.168 913 A CA 0.644 52.622 52.037 -0.099 0.000 0.804 913 A CB 0.459 19.400 19.000 -0.099 0.000 0.834 913 A HN 0.316 nan 8.150 nan 0.000 0.482 914 D N -1.414 118.921 120.400 -0.109 0.000 2.934 914 D HA 0.143 4.781 4.640 -0.003 0.000 0.249 914 D C -2.364 173.869 176.300 -0.112 0.000 1.293 914 D CA -0.792 53.150 54.000 -0.096 0.000 0.812 914 D CB 1.034 41.768 40.800 -0.111 0.000 1.439 914 D HN 0.052 nan 8.370 nan 0.000 0.555 915 P HA 0.089 nan 4.420 nan 0.000 0.241 915 P C 0.262 177.588 177.300 0.045 0.000 1.191 915 P CA 0.045 63.171 63.100 0.043 0.000 0.771 915 P CB 0.422 32.211 31.700 0.147 0.000 0.929 916 I N 0.920 121.487 120.570 -0.005 0.000 2.312 916 I HA 0.365 4.533 4.170 -0.003 0.000 0.291 916 I C 1.086 177.176 176.117 -0.045 0.000 1.031 916 I CA -0.272 61.049 61.300 0.034 0.000 1.293 916 I CB 0.758 38.774 38.000 0.027 0.000 1.403 916 I HN -0.135 nan 8.210 nan 0.000 0.484 917 G N 6.642 115.469 108.800 0.044 0.000 2.568 917 G HA2 0.792 4.750 3.960 -0.003 0.000 0.313 917 G HA3 0.792 4.750 3.960 -0.003 0.000 0.313 917 G C -1.042 173.883 174.900 0.043 0.000 1.227 917 G CA -0.637 44.457 45.100 -0.011 0.000 0.979 917 G HN 0.434 nan 8.290 nan 0.000 0.486 918 L N 0.327 121.517 121.223 -0.055 0.000 2.362 918 L HA 0.696 5.035 4.340 -0.003 0.000 0.271 918 L C -0.690 176.201 176.870 0.035 0.000 1.002 918 L CA -0.815 53.904 54.840 -0.201 0.000 0.818 918 L CB 2.228 43.772 42.059 -0.858 0.000 1.298 918 L HN 0.446 nan 8.230 nan 0.000 0.420 919 I N 2.235 122.897 120.570 0.152 0.000 2.827 919 I HA 0.472 4.641 4.170 -0.003 0.000 0.298 919 I C -1.493 174.888 176.117 0.440 0.000 1.235 919 I CA -0.510 60.997 61.300 0.345 0.000 1.021 919 I CB 2.456 40.604 38.000 0.246 0.000 1.259 919 I HN 0.488 nan 8.210 nan 0.000 0.427 920 L N 6.535 128.068 121.223 0.518 0.000 2.334 920 L HA 0.560 4.898 4.340 -0.003 0.000 0.272 920 L C -1.044 176.064 176.870 0.397 0.000 1.020 920 L CA -0.832 54.281 54.840 0.456 0.000 0.812 920 L CB 1.840 44.159 42.059 0.432 0.000 1.264 920 L HN 0.455 nan 8.230 nan 0.000 0.439 921 L N 1.588 122.961 121.223 0.250 0.000 2.343 921 L HA 0.633 4.972 4.340 -0.003 0.000 0.278 921 L C -0.123 176.785 176.870 0.063 0.000 0.996 921 L CA -0.319 54.551 54.840 0.049 0.000 0.831 921 L CB 1.708 43.772 42.059 0.008 0.000 1.232 921 L HN 0.685 nan 8.230 nan 0.000 0.413 922 G N 1.908 110.707 108.800 -0.000 0.000 2.482 922 G HA2 0.362 4.321 3.960 -0.003 0.000 0.317 922 G HA3 0.362 4.321 3.960 -0.003 0.000 0.317 922 G C -1.245 173.497 174.900 -0.263 0.000 1.241 922 G CA -0.390 44.648 45.100 -0.104 0.000 0.967 922 G HN 0.551 nan 8.290 nan 0.000 0.482 923 E N 0.804 120.823 120.200 -0.301 0.000 2.180 923 E HA 0.333 4.681 4.350 -0.003 0.000 0.283 923 E C -0.641 175.723 176.600 -0.392 0.000 1.061 923 E CA -0.452 55.758 56.400 -0.317 0.000 0.861 923 E CB 1.352 30.866 29.700 -0.311 0.000 1.056 923 E HN 0.323 nan 8.360 nan 0.000 0.407 924 V N 3.672 123.354 119.914 -0.386 0.000 2.409 924 V HA 0.623 4.742 4.120 -0.003 0.000 0.291 924 V C -0.372 175.602 176.094 -0.200 0.000 1.020 924 V CA -0.448 61.621 62.300 -0.385 0.000 0.848 924 V CB 1.200 32.557 31.823 -0.776 0.000 0.990 924 V HN 0.743 nan 8.190 nan 0.000 0.430 925 A N 6.690 129.474 122.820 -0.059 0.000 2.666 925 A HA 0.453 4.772 4.320 -0.003 0.000 0.301 925 A C 0.799 178.300 177.584 -0.140 0.000 1.470 925 A CA -0.159 51.836 52.037 -0.069 0.000 1.159 925 A CB -0.260 18.718 19.000 -0.038 0.000 1.116 925 A HN 1.047 nan 8.150 nan 0.000 0.548 926 L N 2.679 123.817 121.223 -0.141 0.000 2.162 926 L HA 0.172 4.511 4.340 -0.003 0.000 0.205 926 L C 2.036 178.874 176.870 -0.053 0.000 1.086 926 L CA 0.917 55.709 54.840 -0.080 0.000 0.778 926 L CB -0.866 41.153 42.059 -0.066 0.000 0.928 926 L HN 0.947 nan 8.230 nan 0.000 0.446 927 G N 0.610 109.256 108.800 -0.258 0.000 2.574 927 G HA2 -0.313 3.646 3.960 -0.003 0.000 0.286 927 G HA3 -0.313 3.646 3.960 -0.003 0.000 0.286 927 G C -0.040 174.821 174.900 -0.066 0.000 1.212 927 G CA 0.007 44.854 45.100 -0.421 0.000 0.979 927 G HN 0.331 nan 8.290 nan 0.000 0.557 928 N N 1.570 120.516 118.700 0.410 0.000 2.411 928 N HA 0.429 5.168 4.740 -0.003 0.000 0.259 928 N C 0.427 176.035 175.510 0.164 0.000 1.103 928 N CA 0.275 53.488 53.050 0.271 0.000 0.954 928 N CB 0.654 39.259 38.487 0.198 0.000 1.085 928 N HN 0.467 nan 8.380 nan 0.000 0.485 929 M N 1.884 121.573 119.600 0.149 0.000 2.216 929 M HA 0.122 4.601 4.480 -0.003 0.000 0.356 929 M C -0.280 176.123 176.300 0.172 0.000 1.205 929 M CA -0.548 54.838 55.300 0.142 0.000 1.122 929 M CB 0.797 33.473 32.600 0.126 0.000 1.571 929 M HN 0.361 nan 8.290 nan 0.000 0.464 930 Y N 3.372 123.675 120.300 0.004 0.000 2.751 930 Y HA 0.249 4.797 4.550 -0.003 0.000 0.333 930 Y C -0.512 175.368 175.900 -0.034 0.000 1.122 930 Y CA -1.147 56.946 58.100 -0.013 0.000 1.367 930 Y CB -0.054 38.396 38.460 -0.017 0.000 1.242 930 Y HN 0.587 nan 8.280 nan 0.000 0.505 931 E N 5.362 125.520 120.200 -0.070 0.000 2.265 931 E HA 0.200 4.548 4.350 -0.003 0.000 0.272 931 E C -1.109 175.320 176.600 -0.285 0.000 1.067 931 E CA -0.241 56.057 56.400 -0.170 0.000 0.900 931 E CB 0.778 30.441 29.700 -0.061 0.000 1.017 931 E HN 0.330 nan 8.360 nan 0.000 0.431 932 L N 3.278 124.321 121.223 -0.300 0.000 2.346 932 L HA 0.235 4.573 4.340 -0.003 0.000 0.274 932 L C 0.922 177.760 176.870 -0.053 0.000 1.007 932 L CA -0.239 54.481 54.840 -0.201 0.000 0.818 932 L CB 1.547 43.517 42.059 -0.149 0.000 1.284 932 L HN 0.458 nan 8.230 nan 0.000 0.424 933 K N 1.107 121.502 120.400 -0.008 0.000 2.352 933 K HA 0.135 4.453 4.320 -0.003 0.000 0.194 933 K C -0.281 176.356 176.600 0.062 0.000 1.038 933 K CA 0.265 56.564 56.287 0.021 0.000 1.023 933 K CB 0.323 32.825 32.500 0.002 0.000 0.840 933 K HN 0.764 nan 8.250 nan 0.000 0.519 934 N N -0.824 117.926 118.700 0.083 0.000 2.525 934 N HA 0.366 5.104 4.740 -0.003 0.000 0.270 934 N C -1.113 174.411 175.510 0.024 0.000 1.321 934 N CA -0.876 52.203 53.050 0.049 0.000 0.797 934 N CB 0.975 39.462 38.487 -0.000 0.000 1.529 934 N HN -0.096 nan 8.380 nan 0.000 0.491 935 A N 0.067 122.774 122.820 -0.189 0.000 2.547 935 A HA 0.445 4.763 4.320 -0.003 0.000 0.233 935 A C 0.159 177.517 177.584 -0.377 0.000 1.067 935 A CA 0.320 52.028 52.037 -0.548 0.000 0.763 935 A CB -0.439 18.267 19.000 -0.490 0.000 1.007 935 A HN 0.904 nan 8.150 nan 0.000 0.506 936 S N 0.119 115.533 115.700 -0.476 0.000 2.584 936 S HA 0.297 4.766 4.470 -0.003 0.000 0.282 936 S C -0.987 173.514 174.600 -0.166 0.000 1.138 936 S CA -0.699 57.369 58.200 -0.220 0.000 0.987 936 S CB 0.157 63.384 63.200 0.045 0.000 1.137 936 S HN 0.693 nan 8.310 nan 0.000 0.457 937 H N 4.908 124.020 119.070 0.070 0.000 3.220 937 H HA 0.242 4.796 4.556 -0.003 0.000 0.225 937 H C 0.529 175.929 175.328 0.119 0.000 1.869 937 H CA 0.146 56.260 56.048 0.109 0.000 1.428 937 H CB -0.828 28.980 29.762 0.078 0.000 1.792 937 H HN 0.515 nan 8.280 nan 0.000 0.595 938 I N 1.583 122.281 120.570 0.213 0.000 2.775 938 I HA -0.146 4.022 4.170 -0.003 0.000 0.290 938 I C 1.834 177.979 176.117 0.046 0.000 1.203 938 I CA 0.463 61.836 61.300 0.121 0.000 1.433 938 I CB 0.938 39.001 38.000 0.106 0.000 1.354 938 I HN 0.428 nan 8.210 nan 0.000 0.579 939 T N 2.100 116.647 114.554 -0.012 0.000 3.046 939 T HA 0.188 4.536 4.350 -0.003 0.000 0.242 939 T C 0.528 175.151 174.700 -0.128 0.000 1.018 939 T CA 0.064 62.143 62.100 -0.034 0.000 1.131 939 T CB 0.409 69.276 68.868 -0.001 0.000 0.904 939 T HN 0.556 nan 8.240 nan 0.000 0.459 940 K N 0.117 120.423 120.400 -0.156 0.000 2.551 940 K HA 0.486 4.805 4.320 -0.003 0.000 0.269 940 K C -1.589 174.887 176.600 -0.207 0.000 0.949 940 K CA -0.986 55.187 56.287 -0.191 0.000 0.849 940 K CB 1.807 34.244 32.500 -0.105 0.000 1.411 940 K HN -0.028 nan 8.250 nan 0.000 0.432 941 L N 3.546 124.636 121.223 -0.221 0.000 2.416 941 L HA 0.289 4.627 4.340 -0.003 0.000 0.272 941 L C -1.942 174.794 176.870 -0.223 0.000 1.161 941 L CA -1.328 53.383 54.840 -0.215 0.000 0.845 941 L CB -0.153 41.816 42.059 -0.150 0.000 1.119 941 L HN 0.587 nan 8.230 nan 0.000 0.464 942 P HA 0.100 nan 4.420 nan 0.000 0.272 942 P C -0.503 176.654 177.300 -0.238 0.000 1.223 942 P CA -0.534 62.380 63.100 -0.311 0.000 0.784 942 P CB 0.505 31.897 31.700 -0.512 0.000 0.923 943 K N 1.592 121.892 120.400 -0.166 0.000 2.530 943 K HA 0.256 4.575 4.320 -0.003 0.000 0.280 943 K C 1.448 177.960 176.600 -0.148 0.000 1.004 943 K CA 1.744 57.955 56.287 -0.128 0.000 1.071 943 K CB -0.985 31.464 32.500 -0.085 0.000 0.876 943 K HN 0.758 nan 8.250 nan 0.000 0.487 944 G N 1.721 110.426 108.800 -0.158 0.000 2.176 944 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.253 944 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.253 944 G C -0.284 174.402 174.900 -0.357 0.000 0.979 944 G CA -0.076 44.911 45.100 -0.190 0.000 0.641 944 G HN 0.386 nan 8.290 nan 0.000 0.530 945 K N -0.240 119.935 120.400 -0.376 0.000 2.164 945 K HA 0.697 5.016 4.320 -0.003 0.000 0.258 945 K C 0.335 176.688 176.600 -0.412 0.000 0.951 945 K CA -0.643 55.431 56.287 -0.355 0.000 0.844 945 K CB 1.260 33.633 32.500 -0.211 0.000 1.099 945 K HN 0.448 nan 8.250 nan 0.000 0.435 946 H N -1.595 117.512 119.070 0.062 0.000 3.046 946 H HA 0.148 4.703 4.556 -0.003 0.000 0.262 946 H C 0.088 175.471 175.328 0.092 0.000 1.044 946 H CA -0.124 55.965 56.048 0.068 0.000 1.209 946 H CB 0.916 30.702 29.762 0.040 0.000 1.507 946 H HN 0.658 nan 8.280 nan 0.000 0.507 947 S N -0.614 115.206 115.700 0.199 0.000 2.636 947 S HA 0.558 5.026 4.470 -0.003 0.000 0.268 947 S C -1.374 173.355 174.600 0.214 0.000 1.159 947 S CA -0.964 57.360 58.200 0.206 0.000 0.815 947 S CB 1.749 65.027 63.200 0.130 0.000 1.130 947 S HN -0.085 nan 8.310 nan 0.000 0.471 948 V N 1.053 121.063 119.914 0.159 0.000 2.628 948 V HA 0.736 4.854 4.120 -0.003 0.000 0.306 948 V C -0.587 175.407 176.094 -0.166 0.000 1.045 948 V CA -0.617 61.692 62.300 0.015 0.000 0.905 948 V CB 1.863 33.673 31.823 -0.022 0.000 0.997 948 V HN 0.981 nan 8.190 nan 0.000 0.436 949 K N 2.818 123.060 120.400 -0.263 0.000 2.604 949 K HA 0.574 4.892 4.320 -0.003 0.000 0.247 949 K C -0.020 176.320 176.600 -0.435 0.000 0.956 949 K CA -0.436 55.640 56.287 -0.351 0.000 0.896 949 K CB 1.317 33.703 32.500 -0.189 0.000 1.131 949 K HN 0.895 nan 8.250 nan 0.000 0.440 950 G N 5.017 113.486 108.800 -0.552 0.000 2.358 950 G HA2 0.231 4.189 3.960 -0.003 0.000 0.273 950 G HA3 0.231 4.189 3.960 -0.003 0.000 0.273 950 G C -0.057 174.734 174.900 -0.182 0.000 1.215 950 G CA -0.521 44.372 45.100 -0.345 0.000 0.910 950 G HN 0.565 nan 8.290 nan 0.000 0.467 951 L N 2.688 123.851 121.223 -0.100 0.000 2.360 951 L HA 0.441 4.779 4.340 -0.003 0.000 0.276 951 L C 1.162 178.020 176.870 -0.019 0.000 1.121 951 L CA -0.373 54.430 54.840 -0.061 0.000 0.845 951 L CB 0.820 42.854 42.059 -0.041 0.000 1.143 951 L HN 0.550 nan 8.230 nan 0.000 0.452 952 G N 1.899 110.692 108.800 -0.011 0.000 2.471 952 G HA2 0.368 4.326 3.960 -0.003 0.000 0.332 952 G HA3 0.368 4.326 3.960 -0.003 0.000 0.332 952 G C 0.279 175.160 174.900 -0.031 0.000 1.176 952 G CA -0.598 44.496 45.100 -0.010 0.000 0.949 952 G HN 0.671 nan 8.290 nan 0.000 0.488 953 K N -0.836 119.510 120.400 -0.091 0.000 2.366 953 K HA 0.072 4.390 4.320 -0.003 0.000 0.198 953 K C 0.224 176.790 176.600 -0.057 0.000 1.044 953 K CA 0.845 57.082 56.287 -0.082 0.000 0.973 953 K CB 0.166 32.594 32.500 -0.121 0.000 0.767 953 K HN 0.414 nan 8.250 nan 0.000 0.475 954 T N 0.272 114.798 114.554 -0.047 0.000 2.912 954 T HA 0.662 5.010 4.350 -0.003 0.000 0.299 954 T C -1.215 173.602 174.700 0.195 0.000 1.052 954 T CA -0.889 61.254 62.100 0.072 0.000 0.996 954 T CB 2.123 71.052 68.868 0.103 0.000 1.070 954 T HN 0.127 nan 8.240 nan 0.000 0.465 955 A N 2.894 125.822 122.820 0.181 0.000 2.601 955 A HA 0.854 5.172 4.320 -0.003 0.000 0.291 955 A C -3.258 174.425 177.584 0.166 0.000 1.075 955 A CA -1.680 50.478 52.037 0.201 0.000 0.671 955 A CB 0.751 19.855 19.000 0.173 0.000 1.277 955 A HN 0.550 nan 8.150 nan 0.000 0.417 956 P HA 0.079 nan 4.420 nan 0.000 0.266 956 P C -0.788 176.571 177.300 0.098 0.000 1.193 956 P CA 0.290 63.475 63.100 0.142 0.000 0.770 956 P CB 0.373 32.169 31.700 0.159 0.000 0.836 957 D N 3.788 124.234 120.400 0.076 0.000 2.368 957 D HA 0.013 4.652 4.640 -0.003 0.000 0.268 957 D C -1.416 174.907 176.300 0.039 0.000 1.298 957 D CA -1.678 52.354 54.000 0.053 0.000 0.938 957 D CB 0.096 40.922 40.800 0.043 0.000 1.101 957 D HN 0.144 nan 8.370 nan 0.000 0.509 958 P HA -0.176 nan 4.420 nan 0.000 0.218 958 P C 1.295 178.604 177.300 0.016 0.000 1.146 958 P CA 1.530 64.647 63.100 0.030 0.000 0.813 958 P CB 0.066 31.787 31.700 0.035 0.000 0.778 959 T N -3.551 111.012 114.554 0.016 0.000 2.951 959 T HA -0.005 4.343 4.350 -0.003 0.000 0.268 959 T C 1.787 176.488 174.700 0.002 0.000 1.073 959 T CA 1.064 63.169 62.100 0.009 0.000 1.134 959 T CB -0.938 67.937 68.868 0.012 0.000 0.884 959 T HN 0.022 nan 8.240 nan 0.000 0.479 960 A N 1.169 123.990 122.820 0.002 0.000 2.218 960 A HA 0.295 4.613 4.320 -0.003 0.000 0.209 960 A C 1.340 178.906 177.584 -0.030 0.000 1.168 960 A CA 0.060 52.092 52.037 -0.008 0.000 0.804 960 A CB -0.736 18.265 19.000 0.002 0.000 0.834 960 A HN 0.475 nan 8.150 nan 0.000 0.482 961 T N 1.428 115.962 114.554 -0.033 0.000 2.871 961 T HA 0.276 4.625 4.350 -0.003 0.000 0.296 961 T C 0.355 175.016 174.700 -0.065 0.000 0.998 961 T CA 0.978 63.041 62.100 -0.062 0.000 1.162 961 T CB 0.460 69.301 68.868 -0.044 0.000 0.947 961 T HN 0.380 nan 8.240 nan 0.000 0.536 962 T N 2.094 116.590 114.554 -0.096 0.000 2.768 962 T HA 0.625 4.973 4.350 -0.003 0.000 0.268 962 T C -0.346 174.304 174.700 -0.084 0.000 0.969 962 T CA -0.527 61.526 62.100 -0.079 0.000 1.008 962 T CB 1.577 70.398 68.868 -0.078 0.000 1.371 962 T HN 0.530 nan 8.240 nan 0.000 0.587 963 T N 1.660 116.176 114.554 -0.063 0.000 2.893 963 T HA 0.672 5.020 4.350 -0.003 0.000 0.291 963 T C -1.396 173.278 174.700 -0.043 0.000 1.028 963 T CA -0.523 61.545 62.100 -0.053 0.000 0.995 963 T CB 1.006 69.854 68.868 -0.032 0.000 1.051 963 T HN 0.448 nan 8.240 nan 0.000 0.470 964 L N 3.197 124.400 121.223 -0.033 0.000 2.529 964 L HA 0.329 4.667 4.340 -0.003 0.000 0.260 964 L C -0.760 176.115 176.870 0.009 0.000 0.997 964 L CA -0.267 54.569 54.840 -0.006 0.000 0.885 964 L CB 0.880 42.940 42.059 0.002 0.000 1.185 964 L HN 0.805 nan 8.230 nan 0.000 0.442 965 D N 3.468 123.874 120.400 0.010 0.000 2.775 965 D HA -0.163 4.475 4.640 -0.003 0.000 0.235 965 D C 1.017 177.320 176.300 0.005 0.000 1.120 965 D CA 1.670 55.677 54.000 0.012 0.000 0.708 965 D CB -0.730 40.081 40.800 0.019 0.000 1.084 965 D HN 1.093 nan 8.370 nan 0.000 0.434 966 G N -2.148 106.651 108.800 -0.001 0.000 2.179 966 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.260 966 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.260 966 G C 0.366 175.260 174.900 -0.010 0.000 0.977 966 G CA 0.369 45.468 45.100 -0.002 0.000 0.641 966 G HN 0.969 nan 8.290 nan 0.000 0.533 967 V N 1.079 120.981 119.914 -0.020 0.000 2.435 967 V HA 0.443 4.561 4.120 -0.003 0.000 0.290 967 V C 0.542 176.597 176.094 -0.065 0.000 1.030 967 V CA -0.909 61.366 62.300 -0.041 0.000 0.881 967 V CB 1.703 33.497 31.823 -0.048 0.000 0.983 967 V HN 0.390 nan 8.190 nan 0.000 0.445 968 E N 2.623 122.776 120.200 -0.080 0.000 2.360 968 E HA 0.319 4.668 4.350 -0.003 0.000 0.269 968 E C -0.975 175.531 176.600 -0.156 0.000 1.022 968 E CA -0.213 56.127 56.400 -0.101 0.000 0.887 968 E CB 1.399 31.047 29.700 -0.085 0.000 0.990 968 E HN 0.457 nan 8.360 nan 0.000 0.426 969 V N 5.413 125.206 119.914 -0.203 0.000 2.305 969 V HA 0.182 4.301 4.120 -0.003 0.000 0.275 969 V C -2.053 173.784 176.094 -0.429 0.000 1.020 969 V CA -1.561 60.517 62.300 -0.370 0.000 0.811 969 V CB 1.202 32.804 31.823 -0.368 0.000 1.031 969 V HN 0.616 nan 8.190 nan 0.000 0.439 970 P HA 0.062 nan 4.420 nan 0.000 0.235 970 P C 0.466 177.609 177.300 -0.262 0.000 1.765 970 P CA -0.166 62.804 63.100 -0.216 0.000 1.034 970 P CB 0.293 31.973 31.700 -0.035 0.000 1.984 971 L N -1.317 119.696 121.223 -0.350 0.000 2.612 971 L HA 0.375 4.713 4.340 -0.003 0.000 0.230 971 L C 1.050 177.936 176.870 0.025 0.000 1.140 971 L CA -0.361 54.376 54.840 -0.172 0.000 0.896 971 L CB -1.505 40.425 42.059 -0.215 0.000 1.065 971 L HN -0.048 nan 8.230 nan 0.000 0.447 972 G N 0.071 108.882 108.800 0.019 0.000 2.699 972 G HA2 0.005 3.963 3.960 -0.003 0.000 0.246 972 G HA3 0.005 3.963 3.960 -0.003 0.000 0.246 972 G C -0.082 174.870 174.900 0.085 0.000 1.219 972 G CA -0.465 44.663 45.100 0.046 0.000 0.866 972 G HN 0.323 nan 8.290 nan 0.000 0.572 973 N N -0.314 118.429 118.700 0.071 0.000 2.525 973 N HA 0.146 4.884 4.740 -0.003 0.000 0.271 973 N C 0.885 176.448 175.510 0.088 0.000 1.194 973 N CA 0.251 53.347 53.050 0.078 0.000 0.964 973 N CB 1.029 39.549 38.487 0.055 0.000 1.126 973 N HN 0.569 nan 8.380 nan 0.000 0.452 974 G N 2.309 111.168 108.800 0.098 0.000 2.209 974 G HA2 0.155 4.114 3.960 -0.003 0.000 0.271 974 G HA3 0.155 4.114 3.960 -0.003 0.000 0.271 974 G C 0.036 174.993 174.900 0.095 0.000 1.111 974 G CA 0.179 45.349 45.100 0.116 0.000 1.092 974 G HN 0.411 nan 8.290 nan 0.000 0.416 975 I N 1.207 121.833 120.570 0.094 0.000 2.648 975 I HA 0.370 4.539 4.170 -0.003 0.000 0.304 975 I C 0.597 176.753 176.117 0.065 0.000 1.009 975 I CA -0.570 60.772 61.300 0.069 0.000 1.114 975 I CB 2.224 40.259 38.000 0.058 0.000 1.293 975 I HN 0.350 nan 8.210 nan 0.000 0.449 976 S N 1.967 117.693 115.700 0.043 0.000 2.481 976 S HA 0.101 4.570 4.470 -0.003 0.000 0.276 976 S C 1.391 176.008 174.600 0.030 0.000 1.247 976 S CA 0.192 58.409 58.200 0.028 0.000 1.053 976 S CB 0.245 63.453 63.200 0.014 0.000 0.925 976 S HN 0.807 nan 8.310 nan 0.000 0.491 977 T N 2.857 117.428 114.554 0.029 0.000 2.867 977 T HA 0.157 4.506 4.350 -0.003 0.000 0.268 977 T C 1.655 176.366 174.700 0.020 0.000 1.057 977 T CA 1.184 63.302 62.100 0.030 0.000 1.136 977 T CB -0.744 68.142 68.868 0.030 0.000 0.874 977 T HN 1.536 nan 8.240 nan 0.000 0.466 978 G N 1.434 110.240 108.800 0.010 0.000 2.234 978 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.235 978 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.235 978 G C 0.524 175.426 174.900 0.004 0.000 0.997 978 G CA 0.065 45.169 45.100 0.007 0.000 0.623 978 G HN 0.627 nan 8.290 nan 0.000 0.514 979 I N 2.012 122.583 120.570 0.003 0.000 3.648 979 I HA 0.111 4.280 4.170 -0.003 0.000 0.305 979 I C 0.604 176.716 176.117 -0.008 0.000 1.345 979 I CA -0.016 61.284 61.300 -0.001 0.000 1.325 979 I CB -0.708 37.292 38.000 0.000 0.000 1.188 979 I HN 0.215 nan 8.210 nan 0.000 0.460 980 N N 3.921 122.615 118.700 -0.010 0.000 2.971 980 N HA 0.002 4.740 4.740 -0.003 0.000 0.294 980 N C -0.185 175.316 175.510 -0.014 0.000 1.210 980 N CA -0.001 53.039 53.050 -0.018 0.000 1.157 980 N CB 0.060 38.536 38.487 -0.019 0.000 1.450 980 N HN 0.482 nan 8.380 nan 0.000 0.527 981 D N -0.966 119.426 120.400 -0.013 0.000 3.091 981 D HA -0.030 4.608 4.640 -0.003 0.000 0.306 981 D C -0.437 175.859 176.300 -0.006 0.000 1.660 981 D CA -0.248 53.747 54.000 -0.008 0.000 0.795 981 D CB -0.266 40.532 40.800 -0.004 0.000 1.331 981 D HN 0.126 nan 8.370 nan 0.000 0.490 982 T N -1.222 113.326 114.554 -0.009 0.000 2.926 982 T HA 0.394 4.742 4.350 -0.003 0.000 0.289 982 T C 1.228 175.927 174.700 -0.001 0.000 1.054 982 T CA -0.260 61.840 62.100 -0.001 0.000 1.015 982 T CB 1.725 70.593 68.868 0.001 0.000 1.167 982 T HN 0.137 nan 8.240 nan 0.000 0.526 983 C N 1.311 120.621 119.300 0.015 0.000 2.466 983 C HA 0.284 4.743 4.460 -0.003 0.000 0.278 983 C C 1.153 176.155 174.990 0.020 0.000 1.288 983 C CA -0.242 58.786 59.018 0.016 0.000 1.722 983 C CB -1.268 26.485 27.740 0.022 0.000 2.017 983 C HN 0.607 nan 8.230 nan 0.000 0.488 984 L N 1.484 122.732 121.223 0.043 0.000 2.416 984 L HA 0.114 4.453 4.340 -0.003 0.000 0.272 984 L C 1.027 177.871 176.870 -0.044 0.000 1.161 984 L CA -0.400 54.468 54.840 0.047 0.000 0.845 984 L CB 0.392 42.518 42.059 0.112 0.000 1.119 984 L HN 0.166 nan 8.230 nan 0.000 0.464 985 L N 3.253 124.403 121.223 -0.120 0.000 2.375 985 L HA 0.115 4.453 4.340 -0.003 0.000 0.215 985 L C -0.333 176.133 176.870 -0.672 0.000 1.108 985 L CA 1.039 55.631 54.840 -0.414 0.000 0.830 985 L CB -0.106 41.630 42.059 -0.537 0.000 0.959 985 L HN 0.395 nan 8.230 nan 0.000 0.457 986 Y N -1.796 118.546 120.300 0.070 0.000 2.553 986 Y HA 0.377 4.925 4.550 -0.003 0.000 0.347 986 Y C 0.359 176.307 175.900 0.081 0.000 1.019 986 Y CA -1.981 56.169 58.100 0.083 0.000 1.032 986 Y CB 0.605 39.135 38.460 0.117 0.000 1.284 986 Y HN -0.192 nan 8.280 nan 0.000 0.466 987 N N 1.622 120.444 118.700 0.203 0.000 2.307 987 N HA 0.091 4.829 4.740 -0.003 0.000 0.230 987 N C -0.773 174.741 175.510 0.006 0.000 1.297 987 N CA 0.288 53.340 53.050 0.003 0.000 0.884 987 N CB 0.391 38.808 38.487 -0.117 0.000 1.115 987 N HN 0.700 nan 8.380 nan 0.000 0.436 988 E N -0.243 119.814 120.200 -0.238 0.000 2.343 988 E HA 0.321 4.670 4.350 -0.003 0.000 0.278 988 E C -1.437 174.916 176.600 -0.410 0.000 0.910 988 E CA -0.466 55.880 56.400 -0.090 0.000 0.757 988 E CB 1.436 31.207 29.700 0.118 0.000 1.218 988 E HN 0.398 nan 8.360 nan 0.000 0.435 989 Y N 1.731 122.075 120.300 0.072 0.000 2.350 989 Y HA 0.524 5.073 4.550 -0.003 0.000 0.338 989 Y C -0.473 175.392 175.900 -0.059 0.000 0.961 989 Y CA -0.834 57.270 58.100 0.007 0.000 1.100 989 Y CB 1.168 39.679 38.460 0.085 0.000 1.179 989 Y HN 0.311 nan 8.280 nan 0.000 0.454 990 I N 4.163 124.666 120.570 -0.111 0.000 2.466 990 I HA 0.554 4.722 4.170 -0.003 0.000 0.289 990 I C -0.746 175.149 176.117 -0.370 0.000 1.026 990 I CA -0.903 60.158 61.300 -0.400 0.000 1.078 990 I CB 1.953 39.510 38.000 -0.738 0.000 1.249 990 I HN 0.376 nan 8.210 nan 0.000 0.429 991 V N 2.764 122.447 119.914 -0.385 0.000 2.628 991 V HA 0.517 4.636 4.120 -0.003 0.000 0.306 991 V C -0.805 174.985 176.094 -0.506 0.000 1.045 991 V CA -0.425 61.704 62.300 -0.284 0.000 0.905 991 V CB 1.517 33.280 31.823 -0.100 0.000 0.997 991 V HN 0.651 nan 8.190 nan 0.000 0.436 992 Y N 1.223 121.512 120.300 -0.018 0.000 2.681 992 Y HA 0.540 5.088 4.550 -0.003 0.000 0.267 992 Y C 0.455 176.344 175.900 -0.018 0.000 1.166 992 Y CA -0.555 57.537 58.100 -0.013 0.000 1.209 992 Y CB 0.458 38.921 38.460 0.004 0.000 1.161 992 Y HN 0.752 nan 8.280 nan 0.000 0.534 993 D N -0.320 120.099 120.400 0.032 0.000 2.788 993 D HA 0.141 4.779 4.640 -0.003 0.000 0.247 993 D C 0.618 176.886 176.300 -0.054 0.000 1.236 993 D CA -0.138 53.864 54.000 0.003 0.000 0.898 993 D CB 2.788 43.581 40.800 -0.012 0.000 1.401 993 D HN -0.005 nan 8.370 nan 0.000 0.549 994 V N 3.619 123.524 119.914 -0.015 0.000 2.469 994 V HA -0.202 3.916 4.120 -0.003 0.000 0.251 994 V C 2.166 178.257 176.094 -0.004 0.000 1.064 994 V CA 2.482 64.771 62.300 -0.017 0.000 1.066 994 V CB -0.232 31.587 31.823 -0.006 0.000 0.667 994 V HN 0.702 nan 8.190 nan 0.000 0.461 995 A N -1.701 121.134 122.820 0.025 0.000 2.206 995 A HA -0.090 4.228 4.320 -0.003 0.000 0.211 995 A C 1.878 179.445 177.584 -0.028 0.000 1.158 995 A CA 0.631 52.741 52.037 0.122 0.000 0.761 995 A CB -0.296 18.895 19.000 0.319 0.000 0.801 995 A HN 0.640 nan 8.150 nan 0.000 0.473 996 Q N -0.368 119.203 119.800 -0.382 0.000 2.365 996 Q HA 0.167 4.506 4.340 -0.003 0.000 0.203 996 Q C -0.785 175.166 176.000 -0.082 0.000 0.929 996 Q CA 0.061 55.493 55.803 -0.618 0.000 0.948 996 Q CB 0.322 28.639 28.738 -0.701 0.000 1.043 996 Q HN 0.414 nan 8.270 nan 0.000 0.505 997 V N 0.888 120.798 119.914 -0.006 0.000 2.656 997 V HA 0.289 4.408 4.120 -0.003 0.000 0.307 997 V C -0.533 175.390 176.094 -0.285 0.000 1.051 997 V CA -0.931 61.284 62.300 -0.142 0.000 0.893 997 V CB 2.010 33.817 31.823 -0.027 0.000 0.999 997 V HN 0.150 nan 8.190 nan 0.000 0.426 998 N N 4.062 122.432 118.700 -0.550 0.000 2.576 998 N HA 0.438 5.176 4.740 -0.003 0.000 0.269 998 N C -0.974 174.338 175.510 -0.330 0.000 1.058 998 N CA -0.570 52.153 53.050 -0.544 0.000 0.860 998 N CB 1.047 38.928 38.487 -1.010 0.000 1.249 998 N HN 0.602 nan 8.380 nan 0.000 0.525 999 L N 3.232 124.345 121.223 -0.184 0.000 2.490 999 L HA 0.063 4.402 4.340 -0.003 0.000 0.274 999 L C 1.371 178.144 176.870 -0.162 0.000 1.201 999 L CA 0.177 54.953 54.840 -0.107 0.000 0.869 999 L CB 0.586 42.626 42.059 -0.032 0.000 1.123 999 L HN 0.485 nan 8.230 nan 0.000 0.484 1000 K N 2.430 122.719 120.400 -0.186 0.000 2.412 1000 K HA 0.225 4.544 4.320 -0.003 0.000 0.201 1000 K C -0.443 175.817 176.600 -0.567 0.000 1.275 1000 K CA 0.665 56.691 56.287 -0.435 0.000 0.910 1000 K CB 0.574 32.733 32.500 -0.569 0.000 1.346 1000 K HN 0.329 nan 8.250 nan 0.000 0.490 1001 Y N 0.049 120.381 120.300 0.054 0.000 2.545 1001 Y HA 0.539 5.088 4.550 -0.003 0.000 0.348 1001 Y C -0.558 175.446 175.900 0.173 0.000 1.002 1001 Y CA -0.947 57.218 58.100 0.109 0.000 1.039 1001 Y CB 2.085 40.591 38.460 0.076 0.000 1.271 1001 Y HN -0.184 nan 8.280 nan 0.000 0.467 1002 L N 3.587 125.055 121.223 0.408 0.000 2.376 1002 L HA 0.638 4.976 4.340 -0.003 0.000 0.275 1002 L C -1.915 175.203 176.870 0.414 0.000 0.987 1002 L CA -0.830 54.228 54.840 0.363 0.000 0.828 1002 L CB 1.014 43.236 42.059 0.271 0.000 1.249 1002 L HN 0.567 nan 8.230 nan 0.000 0.409 1003 L N 4.952 126.367 121.223 0.319 0.000 2.329 1003 L HA 0.476 4.814 4.340 -0.003 0.000 0.279 1003 L C -0.257 176.731 176.870 0.196 0.000 1.014 1003 L CA -0.162 54.832 54.840 0.257 0.000 0.814 1003 L CB 1.679 43.875 42.059 0.228 0.000 1.257 1003 L HN 0.445 nan 8.230 nan 0.000 0.424 1004 K N 3.820 124.338 120.400 0.197 0.000 2.281 1004 K HA 0.603 4.921 4.320 -0.003 0.000 0.272 1004 K C -1.270 175.387 176.600 0.096 0.000 1.048 1004 K CA -0.364 56.013 56.287 0.149 0.000 0.898 1004 K CB 0.514 33.147 32.500 0.220 0.000 1.128 1004 K HN 0.538 nan 8.250 nan 0.000 0.460 1005 L N 3.175 124.458 121.223 0.100 0.000 2.334 1005 L HA 0.472 4.810 4.340 -0.003 0.000 0.272 1005 L C -0.454 176.506 176.870 0.151 0.000 1.020 1005 L CA -1.090 53.790 54.840 0.066 0.000 0.812 1005 L CB 1.550 43.598 42.059 -0.019 0.000 1.264 1005 L HN 0.470 nan 8.230 nan 0.000 0.439 1006 K N 1.849 122.290 120.400 0.068 0.000 2.425 1006 K HA 0.411 4.729 4.320 -0.003 0.000 0.259 1006 K C -1.409 175.240 176.600 0.081 0.000 0.978 1006 K CA -0.206 56.160 56.287 0.131 0.000 0.883 1006 K CB 0.454 32.991 32.500 0.062 0.000 1.110 1006 K HN 0.130 nan 8.250 nan 0.000 0.436 1007 F N 3.118 123.015 119.950 -0.089 0.000 2.413 1007 F HA 0.302 4.827 4.527 -0.003 0.000 0.359 1007 F C 0.733 176.488 175.800 -0.075 0.000 1.122 1007 F CA -0.480 57.397 58.000 -0.204 0.000 1.160 1007 F CB 0.677 39.463 39.000 -0.357 0.000 1.146 1007 F HN 0.448 nan 8.300 nan 0.000 0.514 1008 N N 4.431 123.156 118.700 0.043 0.000 2.645 1008 N HA 0.048 4.786 4.740 -0.003 0.000 0.233 1008 N C -0.999 174.563 175.510 0.087 0.000 1.058 1008 N CA -0.300 52.807 53.050 0.095 0.000 0.942 1008 N CB 0.225 38.744 38.487 0.052 0.000 1.210 1008 N HN 0.434 nan 8.380 nan 0.000 0.512 1009 Y N 1.792 122.189 120.300 0.162 0.000 2.605 1009 Y HA -0.005 4.543 4.550 -0.003 0.000 0.336 1009 Y C 1.256 177.221 175.900 0.109 0.000 1.111 1009 Y CA 0.401 58.605 58.100 0.173 0.000 1.422 1009 Y CB 0.475 39.016 38.460 0.133 0.000 1.193 1009 Y HN 0.075 nan 8.280 nan 0.000 0.526 1010 K N 2.039 122.547 120.400 0.181 0.000 2.168 1010 K HA 0.302 4.620 4.320 -0.003 0.000 0.258 1010 K C 0.373 177.042 176.600 0.114 0.000 1.010 1010 K CA -0.334 56.017 56.287 0.107 0.000 0.929 1010 K CB 0.671 33.197 32.500 0.043 0.000 0.998 1010 K HN 0.689 nan 8.250 nan 0.000 0.479 1011 T N 0.000 114.598 114.554 0.074 0.000 3.816 1011 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 1011 T CA 0.000 62.136 62.100 0.061 0.000 1.349 1011 T CB 0.000 68.899 68.868 0.052 0.000 0.612 1011 T HN 0.000 nan 8.240 nan 0.000 0.658