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 2paw_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 LLKLKFNY 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 0.000 176.590 176.600 -0.016 0.000 0.988 662 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 662 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 663 S N 0.465 116.153 115.700 -0.020 0.000 2.523 663 S HA 0.229 4.697 4.470 -0.003 0.000 0.275 663 S C 0.366 174.942 174.600 -0.039 0.000 1.281 663 S CA -0.059 58.122 58.200 -0.032 0.000 1.050 663 S CB 0.467 63.648 63.200 -0.033 0.000 0.937 663 S HN 0.433 nan 8.310 nan 0.000 0.492 664 K N 2.895 123.261 120.400 -0.055 0.000 2.426 664 K HA 0.192 4.510 4.320 -0.003 0.000 0.193 664 K C -0.299 176.254 176.600 -0.079 0.000 1.028 664 K CA 0.046 56.300 56.287 -0.055 0.000 1.047 664 K CB 0.016 32.487 32.500 -0.049 0.000 0.821 664 K HN 0.366 nan 8.250 nan 0.000 0.513 665 L N 1.055 122.209 121.223 -0.115 0.000 2.418 665 L HA 0.233 4.571 4.340 -0.003 0.000 0.265 665 L C 0.570 177.403 176.870 -0.062 0.000 1.143 665 L CA -0.472 54.283 54.840 -0.141 0.000 0.809 665 L CB 0.299 42.216 42.059 -0.237 0.000 1.124 665 L HN 0.036 nan 8.230 nan 0.000 0.456 666 A N 2.158 124.960 122.820 -0.030 0.000 2.448 666 A HA 0.106 4.424 4.320 -0.003 0.000 0.239 666 A C 1.453 179.055 177.584 0.029 0.000 1.080 666 A CA 0.047 52.090 52.037 0.011 0.000 0.779 666 A CB -0.093 18.930 19.000 0.039 0.000 1.026 666 A HN 0.864 nan 8.150 nan 0.000 0.499 667 K N 0.790 121.211 120.400 0.035 0.000 2.032 667 K HA -0.130 4.188 4.320 -0.003 0.000 0.209 667 K C -0.941 175.709 176.600 0.083 0.000 1.048 667 K CA 2.087 58.401 56.287 0.044 0.000 0.927 667 K CB -1.033 31.487 32.500 0.034 0.000 0.712 667 K HN 0.539 nan 8.250 nan 0.000 0.441 668 P HA -0.164 nan 4.420 nan 0.000 0.216 668 P C 1.072 178.570 177.300 0.331 0.000 1.150 668 P CA 1.357 64.593 63.100 0.225 0.000 0.843 668 P CB 0.026 31.838 31.700 0.187 0.000 0.787 669 I N -1.320 119.405 120.570 0.259 0.000 2.439 669 I HA -0.207 3.961 4.170 -0.003 0.000 0.251 669 I C 2.454 178.594 176.117 0.037 0.000 1.139 669 I CA 1.216 62.584 61.300 0.114 0.000 1.438 669 I CB -0.550 37.497 38.000 0.078 0.000 1.085 669 I HN -0.004 nan 8.210 nan 0.000 0.427 670 Q N 0.725 120.551 119.800 0.044 0.000 2.020 670 Q HA -0.222 4.116 4.340 -0.003 0.000 0.202 670 Q C 1.766 177.797 176.000 0.050 0.000 0.982 670 Q CA 1.663 57.487 55.803 0.035 0.000 0.838 670 Q CB -0.090 28.663 28.738 0.024 0.000 0.899 670 Q HN 0.429 nan 8.270 nan 0.000 0.423 671 D N 0.544 120.981 120.400 0.061 0.000 2.182 671 D HA -0.149 4.489 4.640 -0.003 0.000 0.201 671 D C 1.776 178.104 176.300 0.046 0.000 0.986 671 D CA 0.662 54.698 54.000 0.061 0.000 0.847 671 D CB -0.107 40.740 40.800 0.077 0.000 0.942 671 D HN 0.104 nan 8.370 nan 0.000 0.467 672 L N 0.457 121.692 121.223 0.020 0.000 2.027 672 L HA -0.107 4.231 4.340 -0.003 0.000 0.206 672 L C 1.946 178.796 176.870 -0.032 0.000 1.074 672 L CA 1.225 56.018 54.840 -0.077 0.000 0.745 672 L CB -0.279 41.582 42.059 -0.329 0.000 0.898 672 L HN -0.076 nan 8.230 nan 0.000 0.433 673 I N -0.163 120.431 120.570 0.039 0.000 2.226 673 I HA -0.270 3.898 4.170 -0.003 0.000 0.245 673 I C 2.448 178.680 176.117 0.192 0.000 1.100 673 I CA 1.348 62.741 61.300 0.155 0.000 1.374 673 I CB -1.182 36.938 38.000 0.200 0.000 1.057 673 I HN 0.348 nan 8.210 nan 0.000 0.413 674 K N 0.075 120.548 120.400 0.121 0.000 2.097 674 K HA -0.195 4.123 4.320 -0.003 0.000 0.206 674 K C 2.142 178.806 176.600 0.106 0.000 1.049 674 K CA 1.428 57.783 56.287 0.113 0.000 0.933 674 K CB -0.160 32.382 32.500 0.071 0.000 0.717 674 K HN 0.276 nan 8.250 nan 0.000 0.442 675 M N 1.323 120.961 119.600 0.063 0.000 2.132 675 M HA -0.105 4.373 4.480 -0.003 0.000 0.263 675 M C 2.072 178.383 176.300 0.018 0.000 1.065 675 M CA 1.554 56.873 55.300 0.032 0.000 1.122 675 M CB -0.060 32.539 32.600 -0.001 0.000 1.365 675 M HN 0.194 nan 8.290 nan 0.000 0.411 676 I N -2.763 117.796 120.570 -0.018 0.000 2.761 676 I HA -0.086 4.082 4.170 -0.003 0.000 0.261 676 I C 0.625 176.641 176.117 -0.167 0.000 1.198 676 I CA 1.025 62.262 61.300 -0.105 0.000 1.482 676 I CB -0.457 37.434 38.000 -0.180 0.000 1.100 676 I HN 0.118 nan 8.210 nan 0.000 0.445 677 F N 1.754 121.731 119.950 0.045 0.000 2.641 677 F HA 0.291 4.816 4.527 -0.003 0.000 0.302 677 F C 0.430 176.259 175.800 0.050 0.000 1.098 677 F CA -0.863 57.166 58.000 0.047 0.000 1.318 677 F CB -0.311 38.707 39.000 0.030 0.000 1.035 677 F HN 0.055 nan 8.300 nan 0.000 0.551 678 D N 0.121 120.628 120.400 0.178 0.000 2.382 678 D HA 0.047 4.685 4.640 -0.003 0.000 0.259 678 D C 1.270 177.645 176.300 0.125 0.000 1.224 678 D CA 0.286 54.362 54.000 0.126 0.000 0.894 678 D CB 1.187 42.033 40.800 0.077 0.000 1.127 678 D HN -0.032 nan 8.370 nan 0.000 0.487 679 V N 3.995 123.990 119.914 0.135 0.000 2.407 679 V HA -0.189 3.929 4.120 -0.003 0.000 0.248 679 V C 2.204 178.344 176.094 0.078 0.000 1.055 679 V CA 1.827 64.214 62.300 0.145 0.000 1.049 679 V CB -0.575 31.352 31.823 0.173 0.000 0.662 679 V HN 0.724 nan 8.190 nan 0.000 0.455 680 E N -0.035 120.196 120.200 0.052 0.000 2.153 680 E HA -0.187 4.161 4.350 -0.003 0.000 0.194 680 E C 2.299 178.899 176.600 0.001 0.000 0.988 680 E CA 1.399 57.810 56.400 0.019 0.000 0.811 680 E CB -0.025 29.683 29.700 0.014 0.000 0.746 680 E HN 0.584 nan 8.360 nan 0.000 0.466 681 S N 0.241 115.949 115.700 0.013 0.000 2.383 681 S HA -0.100 4.368 4.470 -0.003 0.000 0.227 681 S C 1.887 176.479 174.600 -0.014 0.000 1.026 681 S CA 1.170 59.367 58.200 -0.004 0.000 0.981 681 S CB -0.097 63.110 63.200 0.011 0.000 0.818 681 S HN 0.329 nan 8.310 nan 0.000 0.472 682 M N 1.087 120.695 119.600 0.014 0.000 2.159 682 M HA -0.108 4.370 4.480 -0.003 0.000 0.263 682 M C 2.014 178.291 176.300 -0.038 0.000 1.063 682 M CA 1.352 56.656 55.300 0.006 0.000 1.110 682 M CB -0.490 32.136 32.600 0.043 0.000 1.374 682 M HN 0.173 nan 8.290 nan 0.000 0.411 683 K N 0.433 120.806 120.400 -0.045 0.000 2.062 683 K HA -0.107 4.211 4.320 -0.003 0.000 0.205 683 K C 2.083 178.629 176.600 -0.089 0.000 1.051 683 K CA 0.930 57.175 56.287 -0.070 0.000 0.941 683 K CB -0.216 32.250 32.500 -0.057 0.000 0.719 683 K HN 0.257 nan 8.250 nan 0.000 0.440 684 K N 1.300 121.648 120.400 -0.086 0.000 2.074 684 K HA -0.187 4.131 4.320 -0.003 0.000 0.209 684 K C 2.145 178.631 176.600 -0.190 0.000 1.048 684 K CA 1.446 57.664 56.287 -0.116 0.000 0.926 684 K CB -0.137 32.306 32.500 -0.095 0.000 0.713 684 K HN 0.119 nan 8.250 nan 0.000 0.444 685 A N 1.244 123.943 122.820 -0.203 0.000 1.883 685 A HA -0.188 4.130 4.320 -0.003 0.000 0.217 685 A C 2.161 179.470 177.584 -0.458 0.000 1.186 685 A CA 1.947 53.761 52.037 -0.372 0.000 0.624 685 A CB -0.502 18.385 19.000 -0.188 0.000 0.822 685 A HN 0.382 nan 8.150 nan 0.000 0.444 686 M N -0.871 118.644 119.600 -0.143 0.000 2.229 686 M HA -0.106 4.372 4.480 -0.003 0.000 0.264 686 M C 2.046 178.287 176.300 -0.097 0.000 1.063 686 M CA 1.070 56.363 55.300 -0.013 0.000 1.114 686 M CB -0.341 32.242 32.600 -0.029 0.000 1.387 686 M HN 0.254 nan 8.290 nan 0.000 0.420 687 V N 0.485 120.309 119.914 -0.149 0.000 2.427 687 V HA -0.226 3.892 4.120 -0.003 0.000 0.248 687 V C 1.957 177.958 176.094 -0.156 0.000 1.051 687 V CA 1.800 64.018 62.300 -0.137 0.000 1.048 687 V CB -0.586 31.167 31.823 -0.118 0.000 0.666 687 V HN 0.477 nan 8.190 nan 0.000 0.456 688 E N -0.471 119.573 120.200 -0.260 0.000 2.204 688 E HA -0.166 4.182 4.350 -0.003 0.000 0.194 688 E C 1.719 178.192 176.600 -0.211 0.000 0.989 688 E CA 1.092 57.321 56.400 -0.285 0.000 0.824 688 E CB -0.106 29.339 29.700 -0.425 0.000 0.756 688 E HN 0.592 nan 8.360 nan 0.000 0.477 689 F N 0.848 120.753 119.950 -0.075 0.000 2.811 689 F HA 0.094 4.619 4.527 -0.004 0.000 0.301 689 F C 0.349 176.105 175.800 -0.072 0.000 1.151 689 F CA 0.324 58.287 58.000 -0.061 0.000 1.412 689 F CB -0.273 38.670 39.000 -0.096 0.000 1.113 689 F HN -0.089 nan 8.300 nan 0.000 0.579 690 E N -0.515 119.702 120.200 0.028 0.000 2.868 690 E HA -0.248 4.100 4.350 -0.003 0.000 0.278 690 E C 0.005 176.426 176.600 -0.298 0.000 1.009 690 E CA 0.104 56.449 56.400 -0.092 0.000 0.856 690 E CB -2.045 27.653 29.700 -0.004 0.000 1.428 690 E HN 0.348 nan 8.360 nan 0.000 0.423 691 I N 1.140 121.536 120.570 -0.290 0.000 2.581 691 I HA 0.063 4.231 4.170 -0.003 0.000 0.288 691 I C 0.822 176.788 176.117 -0.251 0.000 1.047 691 I CA -0.189 60.873 61.300 -0.396 0.000 1.374 691 I CB 0.504 38.338 38.000 -0.277 0.000 1.423 691 I HN -0.044 nan 8.210 nan 0.000 0.549 692 D N 5.942 126.207 120.400 -0.225 0.000 2.393 692 D HA 0.145 4.783 4.640 -0.003 0.000 0.232 692 D C 0.793 177.024 176.300 -0.116 0.000 1.192 692 D CA 0.050 53.964 54.000 -0.144 0.000 0.882 692 D CB 0.849 41.584 40.800 -0.109 0.000 1.038 692 D HN 0.418 nan 8.370 nan 0.000 0.499 693 L N 2.711 123.871 121.223 -0.105 0.000 2.362 693 L HA -0.143 4.195 4.340 -0.003 0.000 0.219 693 L C 2.118 178.945 176.870 -0.073 0.000 1.134 693 L CA 0.607 55.391 54.840 -0.092 0.000 0.807 693 L CB 0.026 42.034 42.059 -0.086 0.000 0.927 693 L HN 0.389 nan 8.230 nan 0.000 0.447 694 Q N 0.080 119.843 119.800 -0.062 0.000 2.096 694 Q HA -0.093 4.245 4.340 -0.003 0.000 0.197 694 Q C 2.056 178.030 176.000 -0.042 0.000 0.964 694 Q CA 1.170 56.946 55.803 -0.046 0.000 0.838 694 Q CB -0.003 28.712 28.738 -0.037 0.000 0.906 694 Q HN 0.440 nan 8.270 nan 0.000 0.444 695 K N -0.769 119.603 120.400 -0.046 0.000 2.262 695 K HA 0.159 4.477 4.320 -0.003 0.000 0.200 695 K C 0.822 177.392 176.600 -0.051 0.000 1.049 695 K CA 0.218 56.481 56.287 -0.039 0.000 0.979 695 K CB 0.563 33.045 32.500 -0.030 0.000 0.773 695 K HN 0.118 nan 8.250 nan 0.000 0.474 696 M N 2.678 122.236 119.600 -0.071 0.000 2.236 696 M HA 0.247 4.725 4.480 -0.003 0.000 0.228 696 M C -2.688 173.551 176.300 -0.102 0.000 0.906 696 M CA -2.133 53.115 55.300 -0.087 0.000 0.761 696 M CB 1.361 33.896 32.600 -0.108 0.000 1.439 696 M HN -0.169 nan 8.290 nan 0.000 0.394 697 P HA 0.149 nan 4.420 nan 0.000 0.274 697 P C 0.981 178.173 177.300 -0.179 0.000 1.256 697 P CA -0.425 62.605 63.100 -0.117 0.000 0.795 697 P CB 1.355 33.007 31.700 -0.081 0.000 1.038 698 L N 0.575 121.626 121.223 -0.287 0.000 2.129 698 L HA -0.168 4.170 4.340 -0.003 0.000 0.212 698 L C 2.582 179.135 176.870 -0.528 0.000 1.087 698 L CA 2.202 56.721 54.840 -0.536 0.000 0.757 698 L CB -1.200 40.276 42.059 -0.970 0.000 0.896 698 L HN 0.586 nan 8.230 nan 0.000 0.434 699 G N -0.941 107.692 108.800 -0.278 0.000 2.650 699 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.214 699 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.214 699 G C 1.634 176.538 174.900 0.006 0.000 1.136 699 G CA 0.241 45.348 45.100 0.011 0.000 0.789 699 G HN 0.292 nan 8.290 nan 0.000 0.536 700 K N -0.160 120.211 120.400 -0.049 0.000 2.243 700 K HA 0.199 4.517 4.320 -0.003 0.000 0.201 700 K C 0.774 177.352 176.600 -0.037 0.000 1.051 700 K CA -0.307 55.959 56.287 -0.034 0.000 0.970 700 K CB -0.167 32.304 32.500 -0.048 0.000 0.755 700 K HN 0.181 nan 8.250 nan 0.000 0.465 701 L N 2.800 123.988 121.223 -0.058 0.000 2.601 701 L HA -0.056 4.282 4.340 -0.003 0.000 0.277 701 L C 0.074 176.936 176.870 -0.013 0.000 1.219 701 L CA 0.049 54.858 54.840 -0.051 0.000 0.915 701 L CB 0.385 42.404 42.059 -0.066 0.000 1.160 701 L HN 0.270 nan 8.230 nan 0.000 0.494 702 S N 1.953 117.643 115.700 -0.016 0.000 2.569 702 S HA 0.382 4.850 4.470 -0.003 0.000 0.280 702 S C 0.358 174.960 174.600 0.003 0.000 1.111 702 S CA -1.072 57.130 58.200 0.004 0.000 0.887 702 S CB 2.202 65.405 63.200 0.006 0.000 1.095 702 S HN 0.582 nan 8.310 nan 0.000 0.476 703 K N 0.972 121.384 120.400 0.019 0.000 2.044 703 K HA -0.156 4.162 4.320 -0.003 0.000 0.210 703 K C 2.062 178.683 176.600 0.035 0.000 1.049 703 K CA 1.901 58.207 56.287 0.032 0.000 0.927 703 K CB -0.259 32.263 32.500 0.038 0.000 0.713 703 K HN 0.585 nan 8.250 nan 0.000 0.443 704 R N 0.847 121.363 120.500 0.027 0.000 2.091 704 R HA -0.175 4.163 4.340 -0.003 0.000 0.238 704 R C 2.403 178.714 176.300 0.018 0.000 1.136 704 R CA 1.613 57.730 56.100 0.027 0.000 0.959 704 R CB -0.414 29.898 30.300 0.019 0.000 0.856 704 R HN 0.363 nan 8.270 nan 0.000 0.437 705 Q N 0.983 120.781 119.800 -0.003 0.000 2.050 705 Q HA -0.173 4.165 4.340 -0.003 0.000 0.202 705 Q C 2.013 177.987 176.000 -0.044 0.000 0.980 705 Q CA 1.701 57.487 55.803 -0.029 0.000 0.840 705 Q CB -0.088 28.622 28.738 -0.048 0.000 0.898 705 Q HN 0.415 nan 8.270 nan 0.000 0.424 706 I N 0.733 121.278 120.570 -0.043 0.000 2.226 706 I HA -0.300 3.868 4.170 -0.003 0.000 0.245 706 I C 2.556 178.679 176.117 0.010 0.000 1.100 706 I CA 1.339 62.588 61.300 -0.086 0.000 1.374 706 I CB -0.233 37.721 38.000 -0.075 0.000 1.057 706 I HN 0.319 nan 8.210 nan 0.000 0.413 707 Q N 0.013 119.888 119.800 0.125 0.000 2.079 707 Q HA -0.155 4.183 4.340 -0.003 0.000 0.200 707 Q C 2.447 178.548 176.000 0.168 0.000 0.974 707 Q CA 1.723 57.661 55.803 0.226 0.000 0.840 707 Q CB -0.120 28.702 28.738 0.141 0.000 0.898 707 Q HN 0.401 nan 8.270 nan 0.000 0.430 708 S N 0.678 116.429 115.700 0.085 0.000 2.382 708 S HA -0.161 4.307 4.470 -0.003 0.000 0.228 708 S C 2.039 176.687 174.600 0.080 0.000 1.027 708 S CA 0.990 59.230 58.200 0.067 0.000 0.991 708 S CB -0.251 62.966 63.200 0.029 0.000 0.823 708 S HN 0.501 nan 8.310 nan 0.000 0.469 709 A N 0.434 123.279 122.820 0.041 0.000 1.902 709 A HA -0.101 4.217 4.320 -0.003 0.000 0.217 709 A C 1.883 179.561 177.584 0.156 0.000 1.181 709 A CA 1.393 53.471 52.037 0.069 0.000 0.623 709 A CB -0.912 18.038 19.000 -0.083 0.000 0.818 709 A HN 0.504 nan 8.150 nan 0.000 0.443 710 Y N 1.011 121.362 120.300 0.086 0.000 2.128 710 Y HA -0.197 4.351 4.550 -0.004 0.000 0.284 710 Y C 3.087 179.008 175.900 0.036 0.000 1.154 710 Y CA 1.546 59.679 58.100 0.054 0.000 1.149 710 Y CB -0.690 37.796 38.460 0.043 0.000 0.976 710 Y HN 0.308 nan 8.280 nan 0.000 0.505 711 S N 0.082 115.908 115.700 0.209 0.000 2.383 711 S HA -0.200 4.268 4.470 -0.003 0.000 0.229 711 S C 2.119 176.769 174.600 0.082 0.000 1.030 711 S CA 1.603 59.872 58.200 0.114 0.000 1.002 711 S CB -0.613 62.639 63.200 0.087 0.000 0.829 711 S HN 0.376 nan 8.310 nan 0.000 0.467 712 I N 1.306 121.935 120.570 0.098 0.000 2.226 712 I HA -0.161 4.007 4.170 -0.003 0.000 0.245 712 I C 2.056 178.178 176.117 0.008 0.000 1.100 712 I CA 1.095 62.440 61.300 0.074 0.000 1.374 712 I CB -0.342 37.747 38.000 0.149 0.000 1.057 712 I HN 0.232 nan 8.210 nan 0.000 0.413 713 L N 0.458 121.677 121.223 -0.007 0.000 2.191 713 L HA -0.216 4.122 4.340 -0.003 0.000 0.212 713 L C 2.281 179.114 176.870 -0.062 0.000 1.103 713 L CA 1.194 55.961 54.840 -0.121 0.000 0.769 713 L CB -0.682 41.294 42.059 -0.137 0.000 0.908 713 L HN 0.365 nan 8.230 nan 0.000 0.438 714 N N 0.450 119.151 118.700 0.001 0.000 2.106 714 N HA -0.196 4.542 4.740 -0.003 0.000 0.188 714 N C 1.731 177.232 175.510 -0.015 0.000 1.029 714 N CA 1.471 54.520 53.050 -0.002 0.000 0.848 714 N CB 0.066 38.568 38.487 0.025 0.000 1.007 714 N HN 0.258 nan 8.380 nan 0.000 0.423 715 E N -0.469 119.728 120.200 -0.007 0.000 2.110 715 E HA -0.129 4.219 4.350 -0.003 0.000 0.193 715 E C 1.855 178.440 176.600 -0.026 0.000 0.988 715 E CA 0.884 57.278 56.400 -0.010 0.000 0.804 715 E CB -0.121 29.580 29.700 0.001 0.000 0.745 715 E HN 0.170 nan 8.360 nan 0.000 0.458 716 V N 1.475 121.361 119.914 -0.046 0.000 2.453 716 V HA -0.226 3.892 4.120 -0.003 0.000 0.247 716 V C 2.446 178.503 176.094 -0.061 0.000 1.048 716 V CA 1.676 63.940 62.300 -0.061 0.000 1.049 716 V CB -0.041 31.722 31.823 -0.100 0.000 0.672 716 V HN 0.294 nan 8.190 nan 0.000 0.457 717 Q N -0.278 119.480 119.800 -0.070 0.000 2.096 717 Q HA -0.282 4.056 4.340 -0.003 0.000 0.204 717 Q C 2.145 178.120 176.000 -0.043 0.000 0.982 717 Q CA 2.251 58.014 55.803 -0.066 0.000 0.850 717 Q CB -0.324 28.367 28.738 -0.079 0.000 0.901 717 Q HN 0.730 nan 8.270 nan 0.000 0.422 718 Q N -0.544 119.236 119.800 -0.033 0.000 2.119 718 Q HA -0.074 4.264 4.340 -0.003 0.000 0.201 718 Q C 2.045 178.035 176.000 -0.015 0.000 0.972 718 Q CA 1.245 57.036 55.803 -0.020 0.000 0.847 718 Q CB -0.087 28.643 28.738 -0.013 0.000 0.903 718 Q HN 0.495 nan 8.270 nan 0.000 0.433 719 A N 0.322 123.131 122.820 -0.018 0.000 1.902 719 A HA -0.127 4.191 4.320 -0.003 0.000 0.217 719 A C 2.299 179.874 177.584 -0.015 0.000 1.181 719 A CA 1.234 53.262 52.037 -0.015 0.000 0.623 719 A CB -0.594 18.396 19.000 -0.016 0.000 0.818 719 A HN 0.202 nan 8.150 nan 0.000 0.443 720 V N -0.075 119.827 119.914 -0.021 0.000 2.358 720 V HA -0.204 3.914 4.120 -0.003 0.000 0.246 720 V C 2.774 178.861 176.094 -0.012 0.000 1.047 720 V CA 2.321 64.610 62.300 -0.018 0.000 1.035 720 V CB -0.735 31.074 31.823 -0.024 0.000 0.658 720 V HN 0.562 nan 8.190 nan 0.000 0.452 721 S N 0.127 115.820 115.700 -0.012 0.000 2.368 721 S HA -0.150 4.318 4.470 -0.003 0.000 0.224 721 S C 1.469 176.068 174.600 -0.001 0.000 1.029 721 S CA 1.407 59.605 58.200 -0.004 0.000 0.988 721 S CB -0.300 62.898 63.200 -0.002 0.000 0.838 721 S HN 0.611 nan 8.310 nan 0.000 0.462 722 D N 0.617 121.016 120.400 -0.002 0.000 2.328 722 D HA 0.270 4.908 4.640 -0.003 0.000 0.226 722 D C 1.037 177.336 176.300 -0.001 0.000 1.066 722 D CA 0.417 54.417 54.000 0.000 0.000 0.861 722 D CB -0.291 40.510 40.800 0.001 0.000 0.912 722 D HN 0.412 nan 8.370 nan 0.000 0.521 723 G N 0.725 109.523 108.800 -0.003 0.000 2.324 723 G HA2 -0.125 3.833 3.960 -0.003 0.000 0.292 723 G HA3 -0.125 3.833 3.960 -0.003 0.000 0.292 723 G C 0.652 175.550 174.900 -0.004 0.000 1.079 723 G CA -0.097 45.001 45.100 -0.004 0.000 1.026 723 G HN 0.534 nan 8.290 nan 0.000 0.506 724 G N -0.234 108.563 108.800 -0.006 0.000 2.572 724 G HA2 0.558 4.516 3.960 -0.003 0.000 0.261 724 G HA3 0.558 4.516 3.960 -0.003 0.000 0.261 724 G C 0.711 175.608 174.900 -0.005 0.000 1.197 724 G CA 0.457 45.554 45.100 -0.005 0.000 0.870 724 G HN 0.957 nan 8.290 nan 0.000 0.548 725 S N -0.306 115.392 115.700 -0.004 0.000 2.561 725 S HA -0.032 4.436 4.470 -0.003 0.000 0.294 725 S C 1.424 176.021 174.600 -0.005 0.000 1.294 725 S CA 0.097 58.295 58.200 -0.003 0.000 1.055 725 S CB 0.743 63.942 63.200 -0.001 0.000 0.819 725 S HN 0.692 nan 8.310 nan 0.000 0.503 726 E N 1.795 121.992 120.200 -0.006 0.000 2.204 726 E HA -0.125 4.223 4.350 -0.003 0.000 0.195 726 E C 2.195 178.792 176.600 -0.004 0.000 0.990 726 E CA 1.360 57.756 56.400 -0.007 0.000 0.821 726 E CB -0.097 29.598 29.700 -0.008 0.000 0.750 726 E HN 0.724 nan 8.360 nan 0.000 0.477 727 S N -0.023 115.676 115.700 -0.002 0.000 2.402 727 S HA -0.237 4.231 4.470 -0.003 0.000 0.229 727 S C 2.070 176.672 174.600 0.004 0.000 1.021 727 S CA 1.167 59.369 58.200 0.002 0.000 0.974 727 S CB -0.150 63.051 63.200 0.003 0.000 0.800 727 S HN 0.138 nan 8.310 nan 0.000 0.484 728 Q N 1.463 121.264 119.800 0.001 0.000 2.083 728 Q HA 0.137 4.475 4.340 -0.003 0.000 0.198 728 Q C 1.904 177.903 176.000 -0.001 0.000 0.969 728 Q CA 1.675 57.479 55.803 0.001 0.000 0.838 728 Q CB -0.609 28.128 28.738 -0.001 0.000 0.900 728 Q HN 0.722 nan 8.270 nan 0.000 0.436 729 I N -0.003 120.563 120.570 -0.006 0.000 2.286 729 I HA -0.213 3.955 4.170 -0.003 0.000 0.248 729 I C 1.997 178.112 176.117 -0.004 0.000 1.115 729 I CA 0.599 61.891 61.300 -0.012 0.000 1.392 729 I CB -0.315 37.676 38.000 -0.016 0.000 1.065 729 I HN 0.275 nan 8.210 nan 0.000 0.418 730 L N 0.961 122.187 121.223 0.005 0.000 2.056 730 L HA -0.200 4.138 4.340 -0.003 0.000 0.207 730 L C 1.978 178.867 176.870 0.031 0.000 1.078 730 L CA 2.017 56.868 54.840 0.019 0.000 0.749 730 L CB -0.750 41.318 42.059 0.014 0.000 0.901 730 L HN 0.192 nan 8.230 nan 0.000 0.433 731 D N -0.650 119.764 120.400 0.023 0.000 2.097 731 D HA -0.223 4.415 4.640 -0.003 0.000 0.195 731 D C 2.171 178.491 176.300 0.033 0.000 0.989 731 D CA 1.754 55.771 54.000 0.029 0.000 0.827 731 D CB -0.173 40.639 40.800 0.020 0.000 0.966 731 D HN 0.426 nan 8.370 nan 0.000 0.456 732 L N -0.148 121.086 121.223 0.018 0.000 2.141 732 L HA -0.105 4.233 4.340 -0.003 0.000 0.209 732 L C 2.540 179.418 176.870 0.013 0.000 1.094 732 L CA 0.846 55.694 54.840 0.014 0.000 0.763 732 L CB -0.262 41.790 42.059 -0.011 0.000 0.908 732 L HN 0.019 nan 8.230 nan 0.000 0.437 733 S N -0.206 115.495 115.700 0.002 0.000 2.383 733 S HA -0.113 4.355 4.470 -0.003 0.000 0.227 733 S C 1.708 176.362 174.600 0.090 0.000 1.026 733 S CA 1.046 59.234 58.200 -0.020 0.000 0.981 733 S CB -0.259 62.967 63.200 0.042 0.000 0.818 733 S HN 0.454 nan 8.310 nan 0.000 0.472 734 N N 1.551 120.330 118.700 0.132 0.000 2.142 734 N HA -0.006 4.732 4.740 -0.003 0.000 0.186 734 N C 1.698 177.292 175.510 0.139 0.000 1.023 734 N CA 0.874 54.026 53.050 0.169 0.000 0.852 734 N CB -0.262 38.291 38.487 0.110 0.000 0.998 734 N HN 0.357 nan 8.380 nan 0.000 0.424 735 R N -0.368 120.188 120.500 0.094 0.000 2.115 735 R HA -0.054 4.284 4.340 -0.003 0.000 0.230 735 R C 1.948 178.290 176.300 0.069 0.000 1.111 735 R CA 0.588 56.731 56.100 0.072 0.000 0.976 735 R CB -0.498 29.837 30.300 0.058 0.000 0.870 735 R HN 0.247 nan 8.270 nan 0.000 0.445 736 F N 0.510 120.405 119.950 -0.092 0.000 2.113 736 F HA -0.186 4.339 4.527 -0.004 0.000 0.297 736 F C 1.704 177.449 175.800 -0.092 0.000 1.103 736 F CA 1.315 59.215 58.000 -0.167 0.000 1.248 736 F CB -0.283 38.506 39.000 -0.352 0.000 0.999 736 F HN -0.118 nan 8.300 nan 0.000 0.475 737 Y N 0.173 120.543 120.300 0.117 0.000 2.497 737 Y HA -0.105 4.442 4.550 -0.004 0.000 0.292 737 Y C 2.600 178.513 175.900 0.022 0.000 1.137 737 Y CA 1.395 59.533 58.100 0.065 0.000 1.285 737 Y CB -1.425 37.131 38.460 0.161 0.000 0.991 737 Y HN 0.040 nan 8.280 nan 0.000 0.556 738 T N -0.345 114.293 114.554 0.140 0.000 2.937 738 T HA -0.075 4.273 4.350 -0.003 0.000 0.260 738 T C 1.919 176.620 174.700 0.002 0.000 1.051 738 T CA 0.694 62.839 62.100 0.074 0.000 1.141 738 T CB -0.353 68.554 68.868 0.064 0.000 0.879 738 T HN 0.136 nan 8.240 nan 0.000 0.459 739 L N 0.790 121.975 121.223 -0.064 0.000 2.072 739 L HA 0.233 4.571 4.340 -0.003 0.000 0.205 739 L C 0.337 177.109 176.870 -0.163 0.000 1.079 739 L CA 1.532 56.302 54.840 -0.117 0.000 0.752 739 L CB 0.008 41.974 42.059 -0.153 0.000 0.906 739 L HN 0.155 nan 8.230 nan 0.000 0.436 740 I N 1.048 121.477 120.570 -0.235 0.000 2.502 740 I HA 0.295 4.463 4.170 -0.003 0.000 0.276 740 I C -2.344 173.811 176.117 0.063 0.000 1.057 740 I CA -1.886 59.300 61.300 -0.189 0.000 1.163 740 I CB 0.545 38.318 38.000 -0.379 0.000 1.288 740 I HN -0.031 nan 8.210 nan 0.000 0.479 741 P HA 0.055 nan 4.420 nan 0.000 0.263 741 P C -0.685 176.630 177.300 0.025 0.000 1.195 741 P CA 0.702 63.846 63.100 0.073 0.000 0.762 741 P CB 0.260 31.954 31.700 -0.010 0.000 0.799 742 H N 0.957 119.971 119.070 -0.092 0.000 2.573 742 H HA 0.485 5.039 4.556 -0.003 0.000 0.351 742 H C -0.517 174.550 175.328 -0.435 0.000 1.163 742 H CA -0.336 55.517 56.048 -0.324 0.000 1.205 742 H CB 1.083 30.534 29.762 -0.518 0.000 1.605 742 H HN 0.242 nan 8.280 nan 0.000 0.525 743 D N 1.847 121.995 120.400 -0.422 0.000 2.462 743 D HA 0.135 4.773 4.640 -0.003 0.000 0.245 743 D C -0.700 175.389 176.300 -0.351 0.000 1.122 743 D CA -0.419 53.413 54.000 -0.280 0.000 0.864 743 D CB 0.136 40.843 40.800 -0.154 0.000 1.098 743 D HN 0.349 nan 8.370 nan 0.000 0.541 744 F N 2.227 122.183 119.950 0.010 0.000 2.693 744 F HA 0.350 4.876 4.527 -0.001 0.000 0.303 744 F C 1.976 177.771 175.800 -0.009 0.000 1.097 744 F CA 0.274 58.275 58.000 0.001 0.000 1.330 744 F CB 0.140 39.116 39.000 -0.040 0.000 1.067 744 F HN 0.600 nan 8.300 nan 0.000 0.565 745 G N 1.005 109.869 108.800 0.107 0.000 2.556 745 G HA2 -0.402 3.556 3.960 -0.003 0.000 0.283 745 G HA3 -0.402 3.556 3.960 -0.003 0.000 0.283 745 G C 0.757 175.696 174.900 0.065 0.000 1.177 745 G CA 0.435 45.573 45.100 0.064 0.000 0.978 745 G HN 0.089 nan 8.290 nan 0.000 0.554 746 M N 2.568 122.196 119.600 0.046 0.000 2.618 746 M HA 0.260 4.738 4.480 -0.003 0.000 0.240 746 M C 1.153 177.466 176.300 0.022 0.000 1.123 746 M CA 0.941 56.258 55.300 0.028 0.000 1.060 746 M CB -0.434 32.175 32.600 0.015 0.000 1.535 746 M HN 0.549 nan 8.290 nan 0.000 0.507 747 K N -1.024 119.401 120.400 0.041 0.000 2.166 747 K HA 0.478 4.796 4.320 -0.003 0.000 0.245 747 K C -0.327 176.245 176.600 -0.047 0.000 0.967 747 K CA -1.022 55.265 56.287 -0.001 0.000 0.863 747 K CB 1.312 33.811 32.500 -0.002 0.000 1.107 747 K HN -0.289 nan 8.250 nan 0.000 0.436 748 K N 2.145 122.472 120.400 -0.123 0.000 2.326 748 K HA 0.183 4.501 4.320 -0.003 0.000 0.275 748 K C -2.154 174.177 176.600 -0.448 0.000 1.018 748 K CA -1.767 54.400 56.287 -0.201 0.000 0.962 748 K CB 0.500 32.903 32.500 -0.161 0.000 0.953 748 K HN 0.638 nan 8.250 nan 0.000 0.475 749 P HA 0.143 nan 4.420 nan 0.000 0.276 749 P C -2.417 174.422 177.300 -0.769 0.000 1.243 749 P CA -1.128 61.213 63.100 -1.266 0.000 0.768 749 P CB 0.050 31.203 31.700 -0.911 0.000 0.856 750 P HA 0.201 nan 4.420 nan 0.000 0.275 750 P C 0.039 177.210 177.300 -0.215 0.000 1.227 750 P CA -0.161 62.651 63.100 -0.480 0.000 0.781 750 P CB 0.986 32.285 31.700 -0.670 0.000 0.906 751 L N 2.420 123.561 121.223 -0.137 0.000 2.452 751 L HA 0.160 4.498 4.340 -0.003 0.000 0.267 751 L C 1.337 178.201 176.870 -0.011 0.000 1.188 751 L CA -0.571 54.263 54.840 -0.010 0.000 0.821 751 L CB 0.077 42.118 42.059 -0.030 0.000 1.102 751 L HN 0.253 nan 8.230 nan 0.000 0.470 752 L N 2.622 123.859 121.223 0.022 0.000 2.533 752 L HA 0.061 4.399 4.340 -0.003 0.000 0.239 752 L C 0.781 177.644 176.870 -0.012 0.000 1.376 752 L CA 0.098 54.951 54.840 0.021 0.000 1.240 752 L CB -0.561 41.409 42.059 -0.148 0.000 1.487 752 L HN 0.770 nan 8.230 nan 0.000 0.419 753 S N -1.984 113.713 115.700 -0.006 0.000 2.629 753 S HA 0.084 4.552 4.470 -0.003 0.000 0.236 753 S C 0.403 174.997 174.600 -0.010 0.000 1.010 753 S CA -0.623 57.566 58.200 -0.019 0.000 0.981 753 S CB 0.108 63.290 63.200 -0.029 0.000 0.919 753 S HN 0.555 nan 8.310 nan 0.000 0.514 754 N N 1.517 120.226 118.700 0.014 0.000 2.399 754 N HA 0.324 5.062 4.740 -0.003 0.000 0.280 754 N C 0.633 176.166 175.510 0.039 0.000 1.008 754 N CA -0.483 52.582 53.050 0.025 0.000 0.894 754 N CB 1.468 39.971 38.487 0.026 0.000 1.273 754 N HN 0.142 nan 8.380 nan 0.000 0.486 755 L N 2.354 123.583 121.223 0.010 0.000 2.081 755 L HA -0.196 4.142 4.340 -0.003 0.000 0.212 755 L C 2.011 178.875 176.870 -0.010 0.000 1.080 755 L CA 1.518 56.352 54.840 -0.010 0.000 0.754 755 L CB -0.164 41.889 42.059 -0.011 0.000 0.893 755 L HN 0.652 nan 8.230 nan 0.000 0.433 756 E N -0.841 119.373 120.200 0.024 0.000 2.047 756 E HA -0.251 4.097 4.350 -0.003 0.000 0.191 756 E C 2.074 178.700 176.600 0.042 0.000 0.987 756 E CA 1.267 57.684 56.400 0.030 0.000 0.799 756 E CB -0.179 29.555 29.700 0.055 0.000 0.752 756 E HN 0.404 nan 8.360 nan 0.000 0.449 757 Y N 1.282 121.560 120.300 -0.036 0.000 2.274 757 Y HA -0.178 4.370 4.550 -0.002 0.000 0.290 757 Y C 1.881 177.730 175.900 -0.085 0.000 1.145 757 Y CA 1.160 59.240 58.100 -0.032 0.000 1.203 757 Y CB -0.054 38.392 38.460 -0.023 0.000 0.984 757 Y HN -0.021 nan 8.280 nan 0.000 0.533 758 I N -0.455 120.035 120.570 -0.133 0.000 2.252 758 I HA -0.317 3.851 4.170 -0.003 0.000 0.245 758 I C 2.205 178.159 176.117 -0.272 0.000 1.102 758 I CA 1.393 62.539 61.300 -0.256 0.000 1.385 758 I CB -0.354 37.543 38.000 -0.172 0.000 1.064 758 I HN 0.174 nan 8.210 nan 0.000 0.414 759 Q N 0.604 120.285 119.800 -0.198 0.000 2.084 759 Q HA -0.145 4.193 4.340 -0.003 0.000 0.202 759 Q C 2.353 178.231 176.000 -0.205 0.000 0.978 759 Q CA 2.034 57.713 55.803 -0.208 0.000 0.844 759 Q CB -0.368 28.280 28.738 -0.150 0.000 0.898 759 Q HN 0.551 nan 8.270 nan 0.000 0.426 760 A N 0.516 123.226 122.820 -0.183 0.000 1.933 760 A HA -0.204 4.114 4.320 -0.003 0.000 0.218 760 A C 1.826 179.272 177.584 -0.229 0.000 1.175 760 A CA 1.419 53.363 52.037 -0.154 0.000 0.628 760 A CB -0.280 18.648 19.000 -0.119 0.000 0.814 760 A HN 0.070 nan 8.150 nan 0.000 0.444 761 K N -0.323 119.867 120.400 -0.350 0.000 2.155 761 K HA 0.017 4.335 4.320 -0.003 0.000 0.203 761 K C 1.945 178.400 176.600 -0.242 0.000 1.052 761 K CA 1.089 57.185 56.287 -0.318 0.000 0.948 761 K CB -0.738 31.451 32.500 -0.519 0.000 0.728 761 K HN 0.362 nan 8.250 nan 0.000 0.448 762 V N 1.140 120.914 119.914 -0.234 0.000 2.427 762 V HA -0.230 3.888 4.120 -0.003 0.000 0.248 762 V C 2.386 178.411 176.094 -0.116 0.000 1.051 762 V CA 1.595 63.810 62.300 -0.142 0.000 1.048 762 V CB -0.374 31.322 31.823 -0.211 0.000 0.666 762 V HN 0.259 nan 8.190 nan 0.000 0.456 763 Q N -0.723 118.974 119.800 -0.172 0.000 2.079 763 Q HA -0.176 4.162 4.340 -0.003 0.000 0.200 763 Q C 2.221 178.059 176.000 -0.269 0.000 0.974 763 Q CA 1.998 57.720 55.803 -0.135 0.000 0.840 763 Q CB -0.370 28.316 28.738 -0.087 0.000 0.898 763 Q HN 0.652 nan 8.270 nan 0.000 0.430 764 M N -0.392 118.947 119.600 -0.436 0.000 2.080 764 M HA -0.223 4.255 4.480 -0.003 0.000 0.260 764 M C 1.547 177.467 176.300 -0.633 0.000 1.068 764 M CA 1.613 56.372 55.300 -0.902 0.000 1.109 764 M CB -0.117 32.074 32.600 -0.681 0.000 1.342 764 M HN 0.286 nan 8.290 nan 0.000 0.405 765 L N 0.145 121.126 121.223 -0.404 0.000 2.083 765 L HA -0.244 4.094 4.340 -0.003 0.000 0.209 765 L C 2.078 178.819 176.870 -0.215 0.000 1.083 765 L CA 1.129 55.717 54.840 -0.419 0.000 0.752 765 L CB -1.066 40.511 42.059 -0.803 0.000 0.899 765 L HN 0.337 nan 8.230 nan 0.000 0.433 766 D N 0.083 120.457 120.400 -0.044 0.000 2.123 766 D HA -0.176 4.462 4.640 -0.003 0.000 0.196 766 D C 1.941 178.234 176.300 -0.012 0.000 0.992 766 D CA 1.136 55.192 54.000 0.094 0.000 0.833 766 D CB -0.316 40.559 40.800 0.125 0.000 0.954 766 D HN 0.367 nan 8.370 nan 0.000 0.455 767 N N 0.611 119.245 118.700 -0.110 0.000 2.142 767 N HA -0.062 4.676 4.740 -0.003 0.000 0.186 767 N C 2.186 177.667 175.510 -0.048 0.000 1.023 767 N CA 0.409 53.423 53.050 -0.061 0.000 0.852 767 N CB -0.156 38.320 38.487 -0.018 0.000 0.998 767 N HN 0.237 nan 8.380 nan 0.000 0.424 768 L N 1.196 122.336 121.223 -0.139 0.000 2.127 768 L HA -0.116 4.222 4.340 -0.003 0.000 0.211 768 L C 2.400 179.243 176.870 -0.044 0.000 1.089 768 L CA 0.623 55.408 54.840 -0.092 0.000 0.757 768 L CB -0.413 41.550 42.059 -0.161 0.000 0.899 768 L HN 0.174 nan 8.230 nan 0.000 0.434 769 L N -0.380 120.826 121.223 -0.028 0.000 2.046 769 L HA -0.243 4.095 4.340 -0.003 0.000 0.208 769 L C 2.150 179.029 176.870 0.015 0.000 1.077 769 L CA 1.324 56.175 54.840 0.017 0.000 0.747 769 L CB -0.394 41.705 42.059 0.067 0.000 0.896 769 L HN 0.340 nan 8.230 nan 0.000 0.432 770 D N -0.341 120.062 120.400 0.004 0.000 2.194 770 D HA -0.062 4.576 4.640 -0.003 0.000 0.204 770 D C 2.266 178.575 176.300 0.015 0.000 0.964 770 D CA 0.878 54.876 54.000 -0.004 0.000 0.846 770 D CB 0.184 40.965 40.800 -0.032 0.000 0.962 770 D HN 0.327 nan 8.370 nan 0.000 0.490 771 I N 1.116 121.702 120.570 0.027 0.000 2.252 771 I HA -0.192 3.976 4.170 -0.003 0.000 0.245 771 I C 2.494 178.655 176.117 0.073 0.000 1.102 771 I CA 0.869 62.197 61.300 0.047 0.000 1.385 771 I CB -0.090 37.933 38.000 0.038 0.000 1.064 771 I HN -0.071 nan 8.210 nan 0.000 0.414 772 E N 1.125 121.355 120.200 0.050 0.000 2.085 772 E HA -0.194 4.154 4.350 -0.003 0.000 0.194 772 E C 2.289 178.954 176.600 0.109 0.000 0.994 772 E CA 1.548 57.992 56.400 0.074 0.000 0.801 772 E CB -0.040 29.682 29.700 0.037 0.000 0.743 772 E HN 0.298 nan 8.360 nan 0.000 0.453 773 V N 1.379 121.340 119.914 0.078 0.000 2.295 773 V HA -0.263 3.855 4.120 -0.003 0.000 0.246 773 V C 2.639 178.805 176.094 0.120 0.000 1.049 773 V CA 1.827 64.173 62.300 0.077 0.000 1.024 773 V CB -1.000 30.846 31.823 0.038 0.000 0.648 773 V HN 0.360 nan 8.190 nan 0.000 0.447 774 A N -0.959 121.931 122.820 0.116 0.000 1.883 774 A HA -0.290 4.028 4.320 -0.003 0.000 0.217 774 A C 2.179 179.954 177.584 0.318 0.000 1.186 774 A CA 2.245 54.381 52.037 0.165 0.000 0.624 774 A CB -0.852 18.186 19.000 0.063 0.000 0.822 774 A HN 0.582 nan 8.150 nan 0.000 0.444 775 Y N 1.092 121.469 120.300 0.128 0.000 2.181 775 Y HA -0.166 4.382 4.550 -0.003 0.000 0.288 775 Y C 2.899 178.854 175.900 0.092 0.000 1.146 775 Y CA 1.637 59.803 58.100 0.110 0.000 1.164 775 Y CB -0.377 38.120 38.460 0.062 0.000 0.982 775 Y HN 0.314 nan 8.280 nan 0.000 0.515 776 S N 0.074 115.872 115.700 0.164 0.000 2.399 776 S HA -0.169 4.299 4.470 -0.003 0.000 0.231 776 S C 2.065 176.678 174.600 0.022 0.000 1.022 776 S CA 1.398 59.638 58.200 0.067 0.000 0.983 776 S CB -0.442 62.809 63.200 0.086 0.000 0.803 776 S HN 0.407 nan 8.310 nan 0.000 0.480 777 L N 0.343 121.620 121.223 0.090 0.000 2.072 777 L HA -0.020 4.318 4.340 -0.003 0.000 0.205 777 L C 2.282 179.119 176.870 -0.056 0.000 1.079 777 L CA 0.633 55.523 54.840 0.083 0.000 0.752 777 L CB -0.409 41.815 42.059 0.274 0.000 0.906 777 L HN 0.286 nan 8.230 nan 0.000 0.436 778 L N 0.725 121.908 121.223 -0.066 0.000 2.131 778 L HA -0.181 4.157 4.340 -0.003 0.000 0.210 778 L C 2.667 179.368 176.870 -0.282 0.000 1.092 778 L CA 1.681 56.364 54.840 -0.261 0.000 0.759 778 L CB -0.535 41.434 42.059 -0.149 0.000 0.903 778 L HN 0.280 nan 8.230 nan 0.000 0.435 779 R N -1.470 118.858 120.500 -0.286 0.000 2.312 779 R HA 0.219 4.557 4.340 -0.003 0.000 0.205 779 R C 1.108 177.321 176.300 -0.144 0.000 0.904 779 R CA 0.514 56.465 56.100 -0.249 0.000 1.052 779 R CB -0.496 29.620 30.300 -0.307 0.000 1.014 779 R HN 0.302 nan 8.270 nan 0.000 0.503 780 G N 0.612 109.341 108.800 -0.119 0.000 2.486 780 G HA2 0.246 4.204 3.960 -0.003 0.000 0.272 780 G HA3 0.246 4.204 3.960 -0.003 0.000 0.272 780 G C -0.089 174.763 174.900 -0.079 0.000 1.426 780 G CA -0.361 44.693 45.100 -0.077 0.000 1.058 780 G HN 0.241 nan 8.290 nan 0.000 0.531 781 G N -0.557 108.208 108.800 -0.058 0.000 2.513 781 G HA2 0.086 4.044 3.960 -0.003 0.000 0.290 781 G HA3 0.086 4.044 3.960 -0.003 0.000 0.290 781 G C 0.262 175.124 174.900 -0.064 0.000 0.708 781 G CA 0.027 45.096 45.100 -0.052 0.000 2.012 781 G HN 0.439 nan 8.290 nan 0.000 0.493 782 N N 0.497 119.154 118.700 -0.072 0.000 2.204 782 N HA 0.048 4.786 4.740 -0.003 0.000 0.219 782 N C 1.975 177.453 175.510 -0.054 0.000 1.151 782 N CA -0.033 52.972 53.050 -0.076 0.000 0.867 782 N CB 0.554 38.980 38.487 -0.101 0.000 1.043 782 N HN 0.629 nan 8.380 nan 0.000 0.516 783 E N 0.213 120.388 120.200 -0.043 0.000 2.153 783 E HA -0.166 4.182 4.350 -0.003 0.000 0.194 783 E C 0.075 176.660 176.600 -0.026 0.000 0.988 783 E CA 0.772 57.153 56.400 -0.032 0.000 0.811 783 E CB -0.297 29.387 29.700 -0.027 0.000 0.746 783 E HN 0.269 nan 8.360 nan 0.000 0.466 784 D N 0.579 120.964 120.400 -0.024 0.000 2.506 784 D HA -0.017 4.621 4.640 -0.003 0.000 0.234 784 D C 0.725 177.014 176.300 -0.018 0.000 1.143 784 D CA 1.006 54.995 54.000 -0.018 0.000 0.871 784 D CB 1.050 41.841 40.800 -0.015 0.000 1.190 784 D HN 0.246 nan 8.370 nan 0.000 0.459 785 G N 2.467 111.258 108.800 -0.014 0.000 2.784 785 G HA2 -0.089 3.869 3.960 -0.003 0.000 0.208 785 G HA3 -0.089 3.869 3.960 -0.003 0.000 0.208 785 G C 1.041 175.935 174.900 -0.010 0.000 1.120 785 G CA -0.095 44.997 45.100 -0.013 0.000 0.774 785 G HN 0.402 nan 8.290 nan 0.000 0.528 786 D N 0.546 120.941 120.400 -0.008 0.000 2.312 786 D HA 0.088 4.726 4.640 -0.003 0.000 0.211 786 D C 0.978 177.275 176.300 -0.006 0.000 0.964 786 D CA 0.769 54.765 54.000 -0.006 0.000 0.877 786 D CB 0.299 41.097 40.800 -0.004 0.000 0.924 786 D HN 0.269 nan 8.370 nan 0.000 0.515 787 K N 0.418 120.814 120.400 -0.008 0.000 2.203 787 K HA 0.296 4.614 4.320 -0.003 0.000 0.251 787 K C -0.739 175.854 176.600 -0.012 0.000 0.944 787 K CA -0.844 55.439 56.287 -0.007 0.000 0.829 787 K CB 2.055 34.553 32.500 -0.003 0.000 1.125 787 K HN -0.141 nan 8.250 nan 0.000 0.430 788 D N 1.580 121.972 120.400 -0.013 0.000 2.341 788 D HA 0.082 4.720 4.640 -0.003 0.000 0.245 788 D C -1.736 174.552 176.300 -0.020 0.000 1.106 788 D CA -1.844 52.147 54.000 -0.016 0.000 0.905 788 D CB 1.184 41.974 40.800 -0.015 0.000 1.202 788 D HN 0.106 nan 8.370 nan 0.000 0.426 789 P HA -0.174 nan 4.420 nan 0.000 0.216 789 P C 1.281 178.555 177.300 -0.043 0.000 1.153 789 P CA 0.718 63.791 63.100 -0.046 0.000 0.858 789 P CB 0.123 31.795 31.700 -0.048 0.000 0.789 790 I N 0.067 120.626 120.570 -0.018 0.000 2.163 790 I HA -0.233 3.935 4.170 -0.003 0.000 0.243 790 I C 1.557 177.697 176.117 0.038 0.000 1.085 790 I CA 1.890 63.196 61.300 0.009 0.000 1.347 790 I CB -1.581 36.424 38.000 0.010 0.000 1.044 790 I HN 0.011 nan 8.210 nan 0.000 0.408 791 D N 0.539 120.950 120.400 0.019 0.000 2.144 791 D HA -0.092 4.546 4.640 -0.003 0.000 0.200 791 D C 2.367 178.720 176.300 0.090 0.000 0.978 791 D CA 0.908 54.935 54.000 0.045 0.000 0.833 791 D CB -0.116 40.686 40.800 0.004 0.000 0.961 791 D HN 0.324 nan 8.370 nan 0.000 0.470 792 I N 0.860 121.446 120.570 0.026 0.000 2.252 792 I HA -0.223 3.945 4.170 -0.003 0.000 0.245 792 I C 1.887 177.996 176.117 -0.013 0.000 1.102 792 I CA 0.768 62.069 61.300 0.003 0.000 1.385 792 I CB -0.193 37.782 38.000 -0.042 0.000 1.064 792 I HN -0.028 nan 8.210 nan 0.000 0.414 793 N N 0.328 118.991 118.700 -0.062 0.000 2.188 793 N HA -0.223 4.515 4.740 -0.003 0.000 0.184 793 N C 1.781 177.352 175.510 0.102 0.000 1.018 793 N CA 1.209 54.168 53.050 -0.151 0.000 0.858 793 N CB -0.474 37.758 38.487 -0.426 0.000 0.989 793 N HN 0.393 nan 8.380 nan 0.000 0.426 794 Y N 2.309 122.634 120.300 0.042 0.000 2.070 794 Y HA -0.204 4.344 4.550 -0.003 0.000 0.280 794 Y C 2.048 177.984 175.900 0.059 0.000 1.148 794 Y CA 1.838 59.982 58.100 0.072 0.000 1.125 794 Y CB -0.372 38.110 38.460 0.037 0.000 0.975 794 Y HN 0.087 nan 8.280 nan 0.000 0.492 795 E N 0.148 120.413 120.200 0.108 0.000 2.171 795 E HA -0.231 4.117 4.350 -0.003 0.000 0.197 795 E C 2.025 178.597 176.600 -0.047 0.000 0.997 795 E CA 1.395 57.795 56.400 -0.000 0.000 0.810 795 E CB -0.162 29.587 29.700 0.081 0.000 0.738 795 E HN 0.525 nan 8.360 nan 0.000 0.467 796 K N 0.453 120.849 120.400 -0.007 0.000 2.209 796 K HA -0.090 4.228 4.320 -0.003 0.000 0.204 796 K C 2.049 178.662 176.600 0.021 0.000 1.048 796 K CA 0.704 57.000 56.287 0.015 0.000 0.940 796 K CB -0.047 32.473 32.500 0.034 0.000 0.729 796 K HN 0.222 nan 8.250 nan 0.000 0.451 797 L N 0.360 121.574 121.223 -0.016 0.000 2.376 797 L HA -0.016 4.322 4.340 -0.003 0.000 0.219 797 L C 0.448 177.251 176.870 -0.112 0.000 1.133 797 L CA 0.329 55.136 54.840 -0.055 0.000 0.816 797 L CB -0.361 41.637 42.059 -0.101 0.000 0.933 797 L HN 0.176 nan 8.230 nan 0.000 0.449 798 R N 0.281 120.692 120.500 -0.148 0.000 3.322 798 R HA -0.143 4.195 4.340 -0.003 0.000 0.253 798 R C -0.676 175.546 176.300 -0.129 0.000 0.987 798 R CA 0.640 56.669 56.100 -0.118 0.000 0.666 798 R CB -2.325 27.939 30.300 -0.059 0.000 1.072 798 R HN 0.238 nan 8.270 nan 0.000 0.447 799 T N -0.305 114.119 114.554 -0.216 0.000 2.991 799 T HA 0.150 4.498 4.350 -0.003 0.000 0.303 799 T C -0.846 173.741 174.700 -0.189 0.000 1.015 799 T CA -0.844 61.159 62.100 -0.162 0.000 1.007 799 T CB 2.084 70.870 68.868 -0.137 0.000 1.034 799 T HN 0.196 nan 8.240 nan 0.000 0.446 800 D N 3.055 123.425 120.400 -0.050 0.000 2.343 800 D HA 0.363 5.001 4.640 -0.003 0.000 0.255 800 D C -0.471 175.900 176.300 0.118 0.000 1.187 800 D CA -0.168 53.875 54.000 0.071 0.000 0.875 800 D CB 0.394 41.236 40.800 0.071 0.000 1.136 800 D HN 0.398 nan 8.370 nan 0.000 0.469 801 I N 4.033 124.763 120.570 0.266 0.000 2.436 801 I HA 0.366 4.534 4.170 -0.003 0.000 0.289 801 I C 0.140 176.412 176.117 0.257 0.000 1.010 801 I CA -0.920 60.528 61.300 0.247 0.000 1.098 801 I CB 1.568 39.722 38.000 0.256 0.000 1.266 801 I HN 0.214 nan 8.210 nan 0.000 0.434 802 K N 4.941 125.494 120.400 0.255 0.000 2.435 802 K HA 0.606 4.924 4.320 -0.003 0.000 0.251 802 K C -1.206 175.555 176.600 0.268 0.000 0.954 802 K CA -0.893 55.525 56.287 0.218 0.000 0.820 802 K CB 3.273 35.856 32.500 0.138 0.000 1.292 802 K HN 0.228 nan 8.250 nan 0.000 0.436 803 V N 2.298 122.311 119.914 0.165 0.000 2.406 803 V HA 0.131 4.249 4.120 -0.003 0.000 0.272 803 V C 0.138 176.230 176.094 -0.003 0.000 1.043 803 V CA -0.836 61.473 62.300 0.016 0.000 0.915 803 V CB 1.361 33.172 31.823 -0.021 0.000 0.988 803 V HN 0.419 nan 8.190 nan 0.000 0.466 804 V N 4.496 124.388 119.914 -0.037 0.000 2.488 804 V HA 0.123 4.241 4.120 -0.003 0.000 0.277 804 V C 0.567 176.637 176.094 -0.040 0.000 1.046 804 V CA -0.327 61.976 62.300 0.004 0.000 0.986 804 V CB 1.255 33.104 31.823 0.044 0.000 0.989 804 V HN 0.895 nan 8.190 nan 0.000 0.475 805 D N 5.093 125.484 120.400 -0.016 0.000 2.493 805 D HA -0.011 4.627 4.640 -0.003 0.000 0.240 805 D C 1.159 177.438 176.300 -0.034 0.000 1.142 805 D CA -0.065 53.921 54.000 -0.024 0.000 0.872 805 D CB 1.021 41.816 40.800 -0.008 0.000 1.173 805 D HN 0.403 nan 8.370 nan 0.000 0.467 806 K N 2.777 123.152 120.400 -0.042 0.000 2.280 806 K HA -0.104 4.214 4.320 -0.003 0.000 0.202 806 K C 0.705 177.287 176.600 -0.030 0.000 1.047 806 K CA 0.850 57.111 56.287 -0.043 0.000 0.942 806 K CB 0.219 32.694 32.500 -0.043 0.000 0.739 806 K HN 0.499 nan 8.250 nan 0.000 0.457 807 D N 0.947 121.333 120.400 -0.022 0.000 2.339 807 D HA -0.021 4.617 4.640 -0.003 0.000 0.217 807 D C 0.855 177.147 176.300 -0.013 0.000 1.050 807 D CA 0.144 54.134 54.000 -0.016 0.000 0.856 807 D CB 0.272 41.065 40.800 -0.012 0.000 0.922 807 D HN 0.141 nan 8.370 nan 0.000 0.518 808 S N 0.380 116.072 115.700 -0.014 0.000 2.634 808 S HA 0.116 4.584 4.470 -0.003 0.000 0.261 808 S C 1.260 175.852 174.600 -0.014 0.000 1.271 808 S CA -0.454 57.741 58.200 -0.008 0.000 0.985 808 S CB 1.842 65.042 63.200 -0.001 0.000 0.968 808 S HN -0.202 nan 8.310 nan 0.000 0.568 809 E N 0.795 120.990 120.200 -0.009 0.000 2.107 809 E HA -0.057 4.291 4.350 -0.003 0.000 0.191 809 E C 1.950 178.534 176.600 -0.028 0.000 0.982 809 E CA 1.042 57.433 56.400 -0.015 0.000 0.809 809 E CB -0.504 29.192 29.700 -0.008 0.000 0.756 809 E HN 0.797 nan 8.360 nan 0.000 0.459 810 E N 0.800 120.986 120.200 -0.024 0.000 2.058 810 E HA -0.194 4.154 4.350 -0.003 0.000 0.194 810 E C 2.008 178.534 176.600 -0.125 0.000 0.997 810 E CA 1.296 57.659 56.400 -0.062 0.000 0.801 810 E CB -0.094 29.599 29.700 -0.011 0.000 0.746 810 E HN 0.206 nan 8.360 nan 0.000 0.450 811 A N 1.495 124.262 122.820 -0.087 0.000 1.877 811 A HA -0.241 4.077 4.320 -0.003 0.000 0.216 811 A C 1.951 179.499 177.584 -0.060 0.000 1.186 811 A CA 1.608 53.593 52.037 -0.088 0.000 0.620 811 A CB -0.348 18.616 19.000 -0.060 0.000 0.822 811 A HN 0.059 nan 8.150 nan 0.000 0.443 812 K N -0.463 119.913 120.400 -0.040 0.000 2.009 812 K HA -0.130 4.188 4.320 -0.003 0.000 0.210 812 K C 1.870 178.461 176.600 -0.016 0.000 1.049 812 K CA 1.739 58.013 56.287 -0.023 0.000 0.929 812 K CB -0.483 32.006 32.500 -0.018 0.000 0.714 812 K HN 0.552 nan 8.250 nan 0.000 0.440 813 I N 0.986 121.537 120.570 -0.032 0.000 2.226 813 I HA -0.286 3.882 4.170 -0.003 0.000 0.245 813 I C 2.297 178.418 176.117 0.005 0.000 1.100 813 I CA 1.282 62.565 61.300 -0.029 0.000 1.374 813 I CB -0.284 37.681 38.000 -0.059 0.000 1.057 813 I HN 0.122 nan 8.210 nan 0.000 0.413 814 I N 0.472 121.021 120.570 -0.035 0.000 2.252 814 I HA -0.254 3.914 4.170 -0.003 0.000 0.245 814 I C 2.463 178.652 176.117 0.120 0.000 1.102 814 I CA 1.384 62.694 61.300 0.017 0.000 1.385 814 I CB -0.312 37.587 38.000 -0.170 0.000 1.064 814 I HN 0.119 nan 8.210 nan 0.000 0.414 815 K N 0.096 120.525 120.400 0.050 0.000 2.148 815 K HA -0.220 4.098 4.320 -0.003 0.000 0.204 815 K C 2.157 178.807 176.600 0.083 0.000 1.050 815 K CA 1.105 57.422 56.287 0.051 0.000 0.942 815 K CB -0.068 32.436 32.500 0.007 0.000 0.724 815 K HN 0.137 nan 8.250 nan 0.000 0.446 816 Q N -0.084 119.771 119.800 0.092 0.000 2.079 816 Q HA -0.171 4.167 4.340 -0.003 0.000 0.200 816 Q C 1.777 177.896 176.000 0.198 0.000 0.974 816 Q CA 1.337 57.201 55.803 0.101 0.000 0.840 816 Q CB -0.259 28.516 28.738 0.062 0.000 0.898 816 Q HN 0.286 nan 8.270 nan 0.000 0.430 817 Y N -0.238 120.117 120.300 0.092 0.000 2.224 817 Y HA -0.167 4.381 4.550 -0.003 0.000 0.289 817 Y C 1.959 178.027 175.900 0.279 0.000 1.146 817 Y CA 1.106 59.320 58.100 0.190 0.000 1.182 817 Y CB -0.452 38.119 38.460 0.185 0.000 0.983 817 Y HN -0.009 nan 8.280 nan 0.000 0.524 818 V N 0.253 120.340 119.914 0.288 0.000 2.270 818 V HA -0.271 3.847 4.120 -0.003 0.000 0.245 818 V C 2.479 178.564 176.094 -0.015 0.000 1.043 818 V CA 2.207 64.503 62.300 -0.007 0.000 1.014 818 V CB -0.653 31.119 31.823 -0.084 0.000 0.645 818 V HN 0.192 nan 8.190 nan 0.000 0.447 819 K N 0.218 120.647 120.400 0.047 0.000 2.032 819 K HA -0.219 4.099 4.320 -0.003 0.000 0.209 819 K C 2.004 178.655 176.600 0.085 0.000 1.048 819 K CA 1.938 58.257 56.287 0.053 0.000 0.927 819 K CB -0.155 32.371 32.500 0.044 0.000 0.712 819 K HN 0.454 nan 8.250 nan 0.000 0.441 820 N N -0.099 118.672 118.700 0.119 0.000 2.300 820 N HA -0.091 4.647 4.740 -0.003 0.000 0.179 820 N C 1.458 177.056 175.510 0.146 0.000 1.016 820 N CA 1.617 54.741 53.050 0.123 0.000 0.876 820 N CB -0.225 38.341 38.487 0.131 0.000 0.979 820 N HN 0.365 nan 8.380 nan 0.000 0.432 821 T N -2.314 112.349 114.554 0.183 0.000 3.219 821 T HA 0.004 4.352 4.350 -0.003 0.000 0.249 821 T C 0.373 175.113 174.700 0.067 0.000 1.099 821 T CA -0.126 62.071 62.100 0.161 0.000 0.988 821 T CB -0.475 68.550 68.868 0.260 0.000 0.999 821 T HN 0.035 nan 8.240 nan 0.000 0.550 822 H N 2.332 121.356 119.070 -0.075 0.000 2.908 822 H HA 0.724 5.278 4.556 -0.003 0.000 0.269 822 H C 0.601 175.889 175.328 -0.068 0.000 1.303 822 H CA -1.315 54.647 56.048 -0.143 0.000 1.341 822 H CB -0.332 29.316 29.762 -0.190 0.000 1.519 822 H HN 0.449 nan 8.280 nan 0.000 0.505 823 A N 3.370 126.257 122.820 0.113 0.000 2.504 823 A HA 0.280 4.598 4.320 -0.003 0.000 0.257 823 A C 1.566 179.124 177.584 -0.043 0.000 1.136 823 A CA 0.592 52.689 52.037 0.101 0.000 0.823 823 A CB -0.398 18.783 19.000 0.301 0.000 1.085 823 A HN 0.847 nan 8.150 nan 0.000 0.521 824 A N -1.392 121.425 122.820 -0.006 0.000 1.943 824 A HA 0.111 4.429 4.320 -0.003 0.000 0.213 824 A C 2.052 179.589 177.584 -0.079 0.000 1.181 824 A CA 1.912 53.911 52.037 -0.063 0.000 0.653 824 A CB -1.098 17.884 19.000 -0.031 0.000 0.833 824 A HN 1.427 nan 8.150 nan 0.000 0.451 825 T N -3.787 110.729 114.554 -0.062 0.000 3.118 825 T HA -0.007 4.341 4.350 -0.003 0.000 0.260 825 T C 0.985 175.573 174.700 -0.186 0.000 1.139 825 T CA 1.368 63.392 62.100 -0.126 0.000 1.085 825 T CB -0.549 68.222 68.868 -0.162 0.000 0.934 825 T HN 0.626 nan 8.240 nan 0.000 0.518 826 H N 0.412 119.458 119.070 -0.041 0.000 2.505 826 H HA 0.375 4.929 4.556 -0.003 0.000 0.286 826 H C 0.798 175.867 175.328 -0.432 0.000 1.072 826 H CA -0.586 55.395 56.048 -0.112 0.000 1.141 826 H CB 0.198 29.954 29.762 -0.011 0.000 1.550 826 H HN 0.170 nan 8.280 nan 0.000 0.547 827 N N 0.767 119.311 118.700 -0.260 0.000 2.466 827 N HA 0.027 4.765 4.740 -0.003 0.000 0.211 827 N C 1.050 176.470 175.510 -0.149 0.000 1.256 827 N CA 0.144 53.000 53.050 -0.324 0.000 0.840 827 N CB 0.416 38.763 38.487 -0.234 0.000 1.079 827 N HN 0.408 nan 8.380 nan 0.000 0.466 828 A N -0.085 122.706 122.820 -0.049 0.000 2.251 828 A HA 0.095 4.413 4.320 -0.003 0.000 0.209 828 A C 0.031 177.768 177.584 0.254 0.000 1.187 828 A CA 0.359 52.489 52.037 0.155 0.000 0.823 828 A CB -0.337 18.838 19.000 0.292 0.000 0.846 828 A HN 0.407 nan 8.150 nan 0.000 0.486 829 Y N -4.053 116.255 120.300 0.013 0.000 2.662 829 Y HA 0.637 5.185 4.550 -0.003 0.000 0.334 829 Y C -1.754 174.144 175.900 -0.003 0.000 1.185 829 Y CA -2.078 55.946 58.100 -0.127 0.000 1.074 829 Y CB 0.331 38.533 38.460 -0.430 0.000 1.330 829 Y HN -0.072 nan 8.280 nan 0.000 0.458 830 D N 1.292 121.745 120.400 0.088 0.000 2.384 830 D HA 0.585 5.223 4.640 -0.003 0.000 0.250 830 D C -1.471 174.860 176.300 0.051 0.000 1.029 830 D CA -0.288 53.751 54.000 0.065 0.000 0.990 830 D CB 2.480 43.282 40.800 0.003 0.000 1.175 830 D HN 0.501 nan 8.370 nan 0.000 0.532 831 L N 0.954 122.136 121.223 -0.067 0.000 2.410 831 L HA 0.380 4.718 4.340 -0.003 0.000 0.270 831 L C -0.724 176.026 176.870 -0.201 0.000 0.983 831 L CA -0.562 54.100 54.840 -0.296 0.000 0.822 831 L CB 1.669 43.414 42.059 -0.523 0.000 1.285 831 L HN 0.254 nan 8.230 nan 0.000 0.409 832 K N 2.866 123.146 120.400 -0.200 0.000 2.345 832 K HA 0.668 4.986 4.320 -0.003 0.000 0.255 832 K C -1.485 175.041 176.600 -0.123 0.000 0.934 832 K CA -0.611 55.604 56.287 -0.119 0.000 0.801 832 K CB 1.754 34.214 32.500 -0.067 0.000 1.137 832 K HN 0.355 nan 8.250 nan 0.000 0.424 833 V N 5.931 125.787 119.914 -0.096 0.000 2.372 833 V HA 0.029 4.147 4.120 -0.003 0.000 0.261 833 V C 1.043 177.102 176.094 -0.057 0.000 1.055 833 V CA -0.267 61.987 62.300 -0.077 0.000 0.930 833 V CB 0.872 32.659 31.823 -0.060 0.000 1.031 833 V HN 0.751 nan 8.190 nan 0.000 0.479 834 V N 3.547 123.434 119.914 -0.044 0.000 2.407 834 V HA 0.066 4.184 4.120 -0.003 0.000 0.245 834 V C 0.765 176.821 176.094 -0.064 0.000 1.041 834 V CA 1.237 63.518 62.300 -0.033 0.000 1.040 834 V CB -0.079 31.744 31.823 0.001 0.000 0.671 834 V HN 0.885 nan 8.190 nan 0.000 0.455 835 E N -1.703 118.443 120.200 -0.088 0.000 2.375 835 E HA 0.609 4.957 4.350 -0.003 0.000 0.280 835 E C -1.638 174.797 176.600 -0.275 0.000 0.972 835 E CA -0.410 55.845 56.400 -0.243 0.000 0.782 835 E CB 1.887 31.388 29.700 -0.331 0.000 1.229 835 E HN 0.190 nan 8.360 nan 0.000 0.439 836 I N 3.489 123.821 120.570 -0.395 0.000 2.466 836 I HA 0.491 4.659 4.170 -0.003 0.000 0.289 836 I C -0.955 174.975 176.117 -0.313 0.000 1.026 836 I CA -0.669 60.516 61.300 -0.192 0.000 1.078 836 I CB 1.051 38.995 38.000 -0.092 0.000 1.249 836 I HN 0.348 nan 8.210 nan 0.000 0.429 837 F N 3.978 124.019 119.950 0.152 0.000 2.522 837 F HA 0.630 5.155 4.527 -0.003 0.000 0.324 837 F C 0.190 176.115 175.800 0.208 0.000 1.077 837 F CA -0.901 57.189 58.000 0.149 0.000 0.944 837 F CB 1.468 40.533 39.000 0.108 0.000 1.175 837 F HN 0.298 nan 8.300 nan 0.000 0.468 838 R N 3.640 124.337 120.500 0.329 0.000 2.229 838 R HA 0.615 4.953 4.340 -0.003 0.000 0.328 838 R C -1.144 175.210 176.300 0.089 0.000 1.009 838 R CA -0.469 55.706 56.100 0.126 0.000 0.864 838 R CB 0.047 30.401 30.300 0.091 0.000 1.085 838 R HN 0.707 nan 8.270 nan 0.000 0.453 839 I N -0.891 119.676 120.570 -0.006 0.000 2.693 839 I HA 0.639 4.807 4.170 -0.003 0.000 0.303 839 I C -0.718 175.367 176.117 -0.053 0.000 1.025 839 I CA -0.818 60.486 61.300 0.007 0.000 1.086 839 I CB 2.399 40.417 38.000 0.030 0.000 1.268 839 I HN 0.601 nan 8.210 nan 0.000 0.440 840 E N 4.353 124.533 120.200 -0.033 0.000 2.528 840 E HA 0.332 4.680 4.350 -0.003 0.000 0.277 840 E C -1.222 175.354 176.600 -0.041 0.000 0.980 840 E CA -0.678 55.694 56.400 -0.047 0.000 0.796 840 E CB 1.237 30.917 29.700 -0.034 0.000 1.427 840 E HN 0.623 nan 8.360 nan 0.000 0.394 841 R N 2.545 123.017 120.500 -0.048 0.000 2.491 841 R HA 0.071 4.409 4.340 -0.003 0.000 0.283 841 R C 0.184 176.464 176.300 -0.033 0.000 1.072 841 R CA -0.199 55.874 56.100 -0.045 0.000 1.048 841 R CB 0.697 30.970 30.300 -0.045 0.000 0.983 841 R HN 0.558 nan 8.270 nan 0.000 0.450 842 E N 1.212 121.392 120.200 -0.032 0.000 2.652 842 E HA -0.118 4.230 4.350 -0.003 0.000 0.255 842 E C 0.766 177.360 176.600 -0.009 0.000 0.952 842 E CA 1.001 57.390 56.400 -0.020 0.000 0.947 842 E CB 0.199 29.886 29.700 -0.022 0.000 0.912 842 E HN 0.803 nan 8.360 nan 0.000 0.489 843 G N 4.005 112.805 108.800 -0.000 0.000 2.186 843 G HA2 -0.401 3.557 3.960 -0.003 0.000 0.266 843 G HA3 -0.401 3.557 3.960 -0.003 0.000 0.266 843 G C 0.752 175.664 174.900 0.021 0.000 0.982 843 G CA 0.793 45.900 45.100 0.011 0.000 0.670 843 G HN 0.745 nan 8.290 nan 0.000 0.533 844 E N -0.052 120.154 120.200 0.010 0.000 2.107 844 E HA -0.008 4.340 4.350 -0.003 0.000 0.191 844 E C 2.556 179.190 176.600 0.057 0.000 0.982 844 E CA 1.025 57.436 56.400 0.019 0.000 0.809 844 E CB -0.157 29.529 29.700 -0.023 0.000 0.756 844 E HN 0.472 nan 8.360 nan 0.000 0.459 845 S N 0.613 116.338 115.700 0.042 0.000 2.400 845 S HA -0.208 4.260 4.470 -0.003 0.000 0.232 845 S C 1.806 176.476 174.600 0.115 0.000 1.025 845 S CA 1.261 59.511 58.200 0.083 0.000 0.993 845 S CB -0.166 63.060 63.200 0.043 0.000 0.808 845 S HN 0.211 nan 8.310 nan 0.000 0.478 846 Q N 1.857 121.703 119.800 0.076 0.000 2.049 846 Q HA -0.067 4.271 4.340 -0.003 0.000 0.198 846 Q C 2.099 178.147 176.000 0.080 0.000 0.971 846 Q CA 1.487 57.326 55.803 0.061 0.000 0.833 846 Q CB -0.202 28.558 28.738 0.037 0.000 0.896 846 Q HN 0.672 nan 8.270 nan 0.000 0.434 847 R N -1.536 119.026 120.500 0.104 0.000 2.189 847 R HA -0.111 4.227 4.340 -0.003 0.000 0.218 847 R C 1.691 178.124 176.300 0.223 0.000 1.074 847 R CA 1.243 57.420 56.100 0.128 0.000 0.991 847 R CB -0.647 29.721 30.300 0.113 0.000 0.883 847 R HN 0.313 nan 8.270 nan 0.000 0.457 848 Y N 1.717 122.083 120.300 0.110 0.000 2.475 848 Y HA 0.163 4.711 4.550 -0.003 0.000 0.289 848 Y C 1.653 177.655 175.900 0.170 0.000 1.121 848 Y CA 0.531 58.741 58.100 0.183 0.000 1.257 848 Y CB 0.218 38.722 38.460 0.073 0.000 1.026 848 Y HN -0.076 nan 8.280 nan 0.000 0.555 849 K N 0.312 120.735 120.400 0.037 0.000 2.077 849 K HA -0.228 4.090 4.320 -0.003 0.000 0.213 849 K C -0.677 175.788 176.600 -0.225 0.000 1.051 849 K CA 2.406 58.646 56.287 -0.077 0.000 0.929 849 K CB -1.202 31.282 32.500 -0.027 0.000 0.715 849 K HN 0.299 nan 8.250 nan 0.000 0.451 850 P HA -0.149 nan 4.420 nan 0.000 0.219 850 P C 0.567 177.472 177.300 -0.659 0.000 1.146 850 P CA 1.195 64.008 63.100 -0.478 0.000 0.808 850 P CB 0.044 31.376 31.700 -0.614 0.000 0.779 851 F N -0.590 119.097 119.950 -0.439 0.000 2.811 851 F HA 0.072 4.597 4.527 -0.003 0.000 0.301 851 F C 1.806 177.297 175.800 -0.515 0.000 1.151 851 F CA 0.606 58.292 58.000 -0.522 0.000 1.412 851 F CB -0.548 38.061 39.000 -0.651 0.000 1.113 851 F HN -0.177 nan 8.300 nan 0.000 0.579 852 K N -0.011 120.181 120.400 -0.348 0.000 2.439 852 K HA -0.068 4.250 4.320 -0.003 0.000 0.197 852 K C 1.562 178.093 176.600 -0.115 0.000 1.041 852 K CA 0.483 56.666 56.287 -0.174 0.000 0.970 852 K CB -0.058 32.382 32.500 -0.100 0.000 0.773 852 K HN 0.289 nan 8.250 nan 0.000 0.479 853 Q N 0.448 120.155 119.800 -0.155 0.000 2.311 853 Q HA 0.086 4.424 4.340 -0.003 0.000 0.203 853 Q C 1.052 177.006 176.000 -0.077 0.000 0.954 853 Q CA 0.463 56.198 55.803 -0.112 0.000 0.885 853 Q CB 0.036 28.688 28.738 -0.144 0.000 0.963 853 Q HN 0.324 nan 8.270 nan 0.000 0.471 854 L N 2.050 123.209 121.223 -0.107 0.000 2.453 854 L HA 0.088 4.426 4.340 -0.003 0.000 0.261 854 L C 0.858 177.693 176.870 -0.059 0.000 1.179 854 L CA -0.472 54.296 54.840 -0.120 0.000 0.813 854 L CB 0.466 42.383 42.059 -0.237 0.000 1.110 854 L HN 0.267 nan 8.230 nan 0.000 0.466 855 H N 1.274 120.309 119.070 -0.059 0.000 2.523 855 H HA 0.199 4.753 4.556 -0.003 0.000 0.345 855 H C -0.037 175.285 175.328 -0.011 0.000 1.261 855 H CA -0.874 55.160 56.048 -0.024 0.000 1.343 855 H CB 0.793 30.551 29.762 -0.006 0.000 1.650 855 H HN 0.632 nan 8.280 nan 0.000 0.591 856 N N 0.013 118.709 118.700 -0.006 0.000 2.746 856 N HA -0.203 4.535 4.740 -0.003 0.000 0.250 856 N C -1.207 174.244 175.510 -0.098 0.000 1.055 856 N CA 0.324 53.348 53.050 -0.044 0.000 0.699 856 N CB -1.037 37.423 38.487 -0.045 0.000 0.919 856 N HN 0.658 nan 8.380 nan 0.000 0.548 857 R N 1.126 121.584 120.500 -0.069 0.000 2.221 857 R HA 0.382 4.720 4.340 -0.003 0.000 0.327 857 R C -0.075 176.166 176.300 -0.098 0.000 1.033 857 R CA -0.214 55.845 56.100 -0.068 0.000 0.887 857 R CB 0.982 31.278 30.300 -0.006 0.000 1.057 857 R HN 0.378 nan 8.270 nan 0.000 0.455 858 Q N 1.838 121.538 119.800 -0.167 0.000 2.399 858 Q HA 0.357 4.695 4.340 -0.003 0.000 0.276 858 Q C -1.255 174.598 176.000 -0.244 0.000 1.098 858 Q CA -1.265 54.414 55.803 -0.207 0.000 0.827 858 Q CB 2.457 31.034 28.738 -0.269 0.000 1.386 858 Q HN 0.232 nan 8.270 nan 0.000 0.443 859 L N 2.770 123.866 121.223 -0.212 0.000 2.270 859 L HA 0.397 4.735 4.340 -0.003 0.000 0.286 859 L C -1.522 175.223 176.870 -0.208 0.000 1.059 859 L CA 0.291 55.016 54.840 -0.191 0.000 0.839 859 L CB 0.039 42.021 42.059 -0.129 0.000 1.221 859 L HN 0.448 nan 8.230 nan 0.000 0.431 860 L N 3.237 124.297 121.223 -0.272 0.000 2.322 860 L HA 0.517 4.855 4.340 -0.003 0.000 0.269 860 L C -0.842 175.987 176.870 -0.067 0.000 1.012 860 L CA -0.821 53.897 54.840 -0.203 0.000 0.815 860 L CB 1.468 43.400 42.059 -0.212 0.000 1.295 860 L HN 0.472 nan 8.230 nan 0.000 0.438 861 W N -0.261 121.167 121.300 0.214 0.000 2.316 861 W HA 0.401 5.059 4.660 -0.003 0.000 0.321 861 W C -0.125 176.593 176.519 0.332 0.000 1.203 861 W CA -0.012 57.452 57.345 0.198 0.000 1.214 861 W CB 0.616 30.102 29.460 0.043 0.000 1.169 861 W HN 0.384 nan 8.180 nan 0.000 0.561 862 H N 1.030 120.380 119.070 0.466 0.000 3.108 862 H HA 0.464 5.018 4.556 -0.003 0.000 0.329 862 H C -0.007 175.451 175.328 0.217 0.000 0.978 862 H CA -0.461 55.708 56.048 0.202 0.000 1.413 862 H CB 0.655 30.431 29.762 0.024 0.000 1.670 862 H HN 0.540 nan 8.280 nan 0.000 0.512 863 G N 2.395 111.176 108.800 -0.031 0.000 2.412 863 G HA2 0.515 4.473 3.960 -0.003 0.000 0.318 863 G HA3 0.515 4.473 3.960 -0.003 0.000 0.318 863 G C -1.024 173.923 174.900 0.079 0.000 1.146 863 G CA -0.413 44.771 45.100 0.139 0.000 0.882 863 G HN 0.604 nan 8.290 nan 0.000 0.501 864 S N -0.644 115.207 115.700 0.252 0.000 2.587 864 S HA 0.479 4.947 4.470 -0.003 0.000 0.269 864 S C -0.425 174.368 174.600 0.322 0.000 1.154 864 S CA -0.816 57.498 58.200 0.190 0.000 0.824 864 S CB 1.190 64.367 63.200 -0.039 0.000 1.118 864 S HN 0.670 nan 8.310 nan 0.000 0.462 865 R N 0.953 121.588 120.500 0.225 0.000 2.643 865 R HA 0.185 4.523 4.340 -0.003 0.000 0.270 865 R C 1.628 178.116 176.300 0.314 0.000 1.061 865 R CA 0.706 56.929 56.100 0.205 0.000 1.107 865 R CB 0.331 30.682 30.300 0.086 0.000 0.999 865 R HN 0.860 nan 8.270 nan 0.000 0.460 866 T N -2.320 112.380 114.554 0.244 0.000 2.849 866 T HA -0.180 4.168 4.350 -0.003 0.000 0.270 866 T C 1.670 176.514 174.700 0.241 0.000 1.066 866 T CA 1.771 64.016 62.100 0.242 0.000 1.130 866 T CB -0.426 68.475 68.868 0.054 0.000 0.864 866 T HN 0.764 nan 8.240 nan 0.000 0.481 867 T N -0.461 114.179 114.554 0.143 0.000 3.113 867 T HA 0.074 4.422 4.350 -0.003 0.000 0.263 867 T C 1.568 176.308 174.700 0.066 0.000 1.143 867 T CA 0.431 62.581 62.100 0.082 0.000 1.090 867 T CB -0.328 68.570 68.868 0.050 0.000 0.922 867 T HN 0.318 nan 8.240 nan 0.000 0.521 868 N N 0.074 118.824 118.700 0.083 0.000 2.325 868 N HA 0.249 4.987 4.740 -0.003 0.000 0.182 868 N C 0.845 176.262 175.510 -0.155 0.000 1.088 868 N CA 0.021 53.039 53.050 -0.053 0.000 0.879 868 N CB -0.270 38.143 38.487 -0.124 0.000 0.983 868 N HN 0.387 nan 8.380 nan 0.000 0.471 869 F N 1.707 121.618 119.950 -0.066 0.000 2.269 869 F HA -0.032 4.493 4.527 -0.003 0.000 0.301 869 F C 2.315 178.017 175.800 -0.163 0.000 1.082 869 F CA 0.789 58.732 58.000 -0.095 0.000 1.360 869 F CB -0.269 38.681 39.000 -0.083 0.000 1.041 869 F HN 0.025 nan 8.300 nan 0.000 0.512 870 A N 0.038 122.786 122.820 -0.120 0.000 1.930 870 A HA -0.000 4.318 4.320 -0.003 0.000 0.217 870 A C 2.547 180.060 177.584 -0.118 0.000 1.175 870 A CA 1.629 53.508 52.037 -0.264 0.000 0.627 870 A CB -1.448 17.199 19.000 -0.588 0.000 0.815 870 A HN 0.384 nan 8.150 nan 0.000 0.443 871 G N -0.094 108.648 108.800 -0.097 0.000 2.394 871 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.215 871 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.215 871 G C 1.530 176.372 174.900 -0.095 0.000 1.165 871 G CA 0.980 46.038 45.100 -0.070 0.000 0.784 871 G HN 0.439 nan 8.290 nan 0.000 0.535 872 I N 0.465 120.941 120.570 -0.156 0.000 2.179 872 I HA -0.118 4.050 4.170 -0.003 0.000 0.242 872 I C 2.679 178.730 176.117 -0.109 0.000 1.088 872 I CA 0.784 61.969 61.300 -0.192 0.000 1.357 872 I CB -0.170 37.600 38.000 -0.383 0.000 1.051 872 I HN 0.101 nan 8.210 nan 0.000 0.409 873 L N 0.236 121.423 121.223 -0.060 0.000 2.141 873 L HA -0.174 4.164 4.340 -0.003 0.000 0.209 873 L C 2.702 179.545 176.870 -0.045 0.000 1.094 873 L CA 1.683 56.505 54.840 -0.030 0.000 0.763 873 L CB -0.607 41.449 42.059 -0.005 0.000 0.908 873 L HN 0.402 nan 8.230 nan 0.000 0.437 874 S N -1.412 114.262 115.700 -0.044 0.000 2.421 874 S HA -0.056 4.412 4.470 -0.003 0.000 0.224 874 S C 1.696 176.279 174.600 -0.030 0.000 1.035 874 S CA 0.073 58.255 58.200 -0.030 0.000 0.953 874 S CB 0.074 63.271 63.200 -0.004 0.000 0.810 874 S HN 0.390 nan 8.310 nan 0.000 0.497 875 Q N 1.080 120.857 119.800 -0.038 0.000 2.281 875 Q HA 0.375 4.713 4.340 -0.003 0.000 0.215 875 Q C 1.162 177.132 176.000 -0.049 0.000 0.867 875 Q CA 0.509 56.290 55.803 -0.036 0.000 0.940 875 Q CB 0.465 29.184 28.738 -0.031 0.000 1.111 875 Q HN 0.669 nan 8.270 nan 0.000 0.513 876 G N 1.603 110.363 108.800 -0.067 0.000 2.829 876 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.628 876 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.628 876 G C -0.588 174.244 174.900 -0.114 0.000 1.412 876 G CA -0.700 44.351 45.100 -0.082 0.000 0.864 876 G HN 0.187 nan 8.290 nan 0.000 0.544 877 L N 1.004 122.139 121.223 -0.147 0.000 2.456 877 L HA 0.530 4.868 4.340 -0.003 0.000 0.272 877 L C 1.424 178.215 176.870 -0.130 0.000 1.189 877 L CA 0.014 54.733 54.840 -0.201 0.000 0.846 877 L CB 0.431 42.309 42.059 -0.303 0.000 1.111 877 L HN 0.880 nan 8.230 nan 0.000 0.475 878 R N 2.919 123.347 120.500 -0.120 0.000 2.831 878 R HA 0.669 5.007 4.340 -0.003 0.000 0.266 878 R C -1.186 175.060 176.300 -0.090 0.000 1.051 878 R CA -1.048 55.001 56.100 -0.085 0.000 0.943 878 R CB 1.464 31.727 30.300 -0.063 0.000 1.228 878 R HN 0.345 nan 8.270 nan 0.000 0.467 879 I N 1.467 121.987 120.570 -0.084 0.000 2.499 879 I HA 0.295 4.463 4.170 -0.003 0.000 0.296 879 I C 0.723 176.756 176.117 -0.139 0.000 0.992 879 I CA -0.852 60.381 61.300 -0.112 0.000 1.297 879 I CB 1.735 39.688 38.000 -0.078 0.000 1.410 879 I HN 0.818 nan 8.210 nan 0.000 0.507 880 A N 8.274 130.956 122.820 -0.230 0.000 2.561 880 A HA 0.204 4.522 4.320 -0.003 0.000 0.234 880 A C -2.085 175.354 177.584 -0.241 0.000 1.055 880 A CA -0.660 51.218 52.037 -0.266 0.000 0.756 880 A CB -0.766 17.982 19.000 -0.420 0.000 0.986 880 A HN 0.483 nan 8.150 nan 0.000 0.505 881 P HA 0.127 nan 4.420 nan 0.000 0.273 881 P C -2.154 175.022 177.300 -0.207 0.000 1.250 881 P CA -1.217 61.757 63.100 -0.209 0.000 0.793 881 P CB -0.181 31.409 31.700 -0.184 0.000 1.011 882 P HA -0.200 nan 4.420 nan 0.000 0.216 882 P C 1.272 178.526 177.300 -0.076 0.000 1.154 882 P CA 1.771 64.828 63.100 -0.072 0.000 0.865 882 P CB -0.097 31.582 31.700 -0.035 0.000 0.789 883 E N -0.235 119.912 120.200 -0.089 0.000 2.153 883 E HA -0.007 4.341 4.350 -0.003 0.000 0.194 883 E C 1.038 177.599 176.600 -0.066 0.000 0.988 883 E CA 0.601 56.977 56.400 -0.041 0.000 0.811 883 E CB -0.947 28.777 29.700 0.039 0.000 0.746 883 E HN 0.197 nan 8.360 nan 0.000 0.466 884 A N 2.633 125.288 122.820 -0.276 0.000 2.531 884 A HA 0.149 4.467 4.320 -0.003 0.000 0.236 884 A C -2.097 175.494 177.584 0.011 0.000 1.062 884 A CA -1.019 50.892 52.037 -0.209 0.000 0.760 884 A CB -0.267 18.490 19.000 -0.404 0.000 0.995 884 A HN -0.025 nan 8.150 nan 0.000 0.501 885 P HA 0.137 nan 4.420 nan 0.000 0.275 885 P C 0.838 178.184 177.300 0.078 0.000 1.228 885 P CA -0.280 62.835 63.100 0.025 0.000 0.786 885 P CB 0.947 32.627 31.700 -0.034 0.000 0.927 886 V N 2.156 122.091 119.914 0.036 0.000 2.759 886 V HA -0.159 3.959 4.120 -0.003 0.000 0.256 886 V C 2.316 178.349 176.094 -0.101 0.000 1.080 886 V CA 2.115 64.458 62.300 0.071 0.000 1.101 886 V CB -1.781 30.074 31.823 0.053 0.000 0.698 886 V HN 0.573 nan 8.190 nan 0.000 0.477 887 T N 0.791 115.155 114.554 -0.315 0.000 2.995 887 T HA -0.006 4.342 4.350 -0.003 0.000 0.269 887 T C 1.791 176.264 174.700 -0.379 0.000 1.091 887 T CA 1.130 62.847 62.100 -0.638 0.000 1.128 887 T CB -0.264 68.363 68.868 -0.403 0.000 0.891 887 T HN 0.627 nan 8.240 nan 0.000 0.492 888 G N -0.013 108.589 108.800 -0.330 0.000 2.776 888 G HA2 0.085 4.043 3.960 -0.003 0.000 0.209 888 G HA3 0.085 4.043 3.960 -0.003 0.000 0.209 888 G C -0.295 174.038 174.900 -0.946 0.000 1.145 888 G CA 0.172 44.911 45.100 -0.602 0.000 0.791 888 G HN 0.482 nan 8.290 nan 0.000 0.530 889 Y N -2.284 118.001 120.300 -0.025 0.000 2.470 889 Y HA 0.396 4.945 4.550 -0.003 0.000 0.341 889 Y C 0.938 176.946 175.900 0.180 0.000 1.021 889 Y CA -1.123 57.008 58.100 0.052 0.000 1.025 889 Y CB 1.745 40.274 38.460 0.115 0.000 1.266 889 Y HN -0.058 nan 8.280 nan 0.000 0.448 890 M N 1.143 120.893 119.600 0.249 0.000 2.110 890 M HA -0.181 4.297 4.480 -0.003 0.000 0.257 890 M C -0.034 176.217 176.300 -0.081 0.000 1.071 890 M CA 2.352 57.675 55.300 0.038 0.000 1.096 890 M CB -0.035 32.530 32.600 -0.058 0.000 1.300 890 M HN 0.704 nan 8.290 nan 0.000 0.411 891 F N 0.706 120.960 119.950 0.506 0.000 2.963 891 F HA 0.456 4.981 4.527 -0.003 0.000 0.321 891 F C 0.836 176.904 175.800 0.447 0.000 1.234 891 F CA 0.187 58.405 58.000 0.365 0.000 1.296 891 F CB -0.218 38.906 39.000 0.207 0.000 0.981 891 F HN 0.408 nan 8.300 nan 0.000 0.507 892 G N 1.000 110.161 108.800 0.601 0.000 2.782 892 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.228 892 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.228 892 G C -0.333 174.813 174.900 0.409 0.000 1.372 892 G CA -1.068 44.331 45.100 0.498 0.000 0.862 892 G HN 0.274 nan 8.290 nan 0.000 0.547 893 K N 1.280 121.815 120.400 0.225 0.000 2.127 893 K HA 0.486 4.804 4.320 -0.003 0.000 0.261 893 K C 0.816 177.437 176.600 0.035 0.000 1.129 893 K CA 0.487 56.746 56.287 -0.047 0.000 0.993 893 K CB 0.430 32.858 32.500 -0.120 0.000 1.410 893 K HN 0.933 nan 8.250 nan 0.000 0.380 894 G N 1.546 110.304 108.800 -0.069 0.000 3.022 894 G HA2 0.587 4.545 3.960 -0.003 0.000 0.284 894 G HA3 0.587 4.545 3.960 -0.003 0.000 0.284 894 G C -1.195 173.608 174.900 -0.162 0.000 1.375 894 G CA -0.801 44.070 45.100 -0.383 0.000 0.902 894 G HN 0.267 nan 8.290 nan 0.000 0.538 895 I N 0.356 120.795 120.570 -0.219 0.000 2.336 895 I HA 0.373 4.541 4.170 -0.003 0.000 0.292 895 I C -1.079 174.966 176.117 -0.121 0.000 0.991 895 I CA -0.502 60.748 61.300 -0.083 0.000 1.227 895 I CB 1.296 39.245 38.000 -0.084 0.000 1.366 895 I HN 0.235 nan 8.210 nan 0.000 0.466 896 Y N 6.006 126.147 120.300 -0.265 0.000 2.323 896 Y HA 0.653 5.201 4.550 -0.003 0.000 0.331 896 Y C -0.335 175.320 175.900 -0.409 0.000 1.092 896 Y CA -0.687 57.296 58.100 -0.195 0.000 1.150 896 Y CB 0.846 39.221 38.460 -0.142 0.000 1.200 896 Y HN 0.312 nan 8.280 nan 0.000 0.472 897 F N 0.303 120.417 119.950 0.274 0.000 2.650 897 F HA 0.862 5.387 4.527 -0.003 0.000 0.320 897 F C -0.145 175.874 175.800 0.364 0.000 1.091 897 F CA -1.166 57.003 58.000 0.282 0.000 0.962 897 F CB 1.675 40.786 39.000 0.185 0.000 1.363 897 F HN 0.486 nan 8.300 nan 0.000 0.482 898 A N 0.038 123.206 122.820 0.580 0.000 2.532 898 A HA 0.618 4.936 4.320 -0.003 0.000 0.290 898 A C -1.009 176.911 177.584 0.560 0.000 1.143 898 A CA -0.466 51.906 52.037 0.558 0.000 0.728 898 A CB 1.234 20.475 19.000 0.402 0.000 1.317 898 A HN 0.775 nan 8.150 nan 0.000 0.414 899 D N -0.863 119.877 120.400 0.566 0.000 2.433 899 D HA 0.187 4.825 4.640 -0.003 0.000 0.211 899 D C -0.025 176.613 176.300 0.562 0.000 1.114 899 D CA 0.255 54.579 54.000 0.541 0.000 0.837 899 D CB 0.176 41.252 40.800 0.460 0.000 0.984 899 D HN 0.251 nan 8.370 nan 0.000 0.505 900 M N 1.155 120.965 119.600 0.349 0.000 2.227 900 M HA 0.221 4.699 4.480 -0.003 0.000 0.335 900 M C 0.880 177.037 176.300 -0.238 0.000 1.053 900 M CA -0.722 54.620 55.300 0.069 0.000 0.973 900 M CB 2.307 34.800 32.600 -0.177 0.000 1.623 900 M HN -0.157 nan 8.290 nan 0.000 0.434 901 V N 2.898 122.459 119.914 -0.588 0.000 2.626 901 V HA -0.181 3.937 4.120 -0.003 0.000 0.252 901 V C 1.938 177.651 176.094 -0.635 0.000 1.067 901 V CA 2.293 63.916 62.300 -1.129 0.000 1.081 901 V CB 0.184 31.214 31.823 -1.322 0.000 0.686 901 V HN 0.988 nan 8.190 nan 0.000 0.468 902 S N 0.076 115.502 115.700 -0.457 0.000 2.359 902 S HA -0.304 4.164 4.470 -0.003 0.000 0.223 902 S C 1.916 176.186 174.600 -0.549 0.000 1.039 902 S CA 2.319 60.250 58.200 -0.448 0.000 1.042 902 S CB -0.429 62.636 63.200 -0.224 0.000 0.915 902 S HN 0.729 nan 8.310 nan 0.000 0.439 903 K N 1.076 121.211 120.400 -0.442 0.000 2.063 903 K HA -0.055 4.263 4.320 -0.003 0.000 0.208 903 K C 2.222 178.840 176.600 0.030 0.000 1.048 903 K CA 1.683 57.874 56.287 -0.158 0.000 0.928 903 K CB -0.281 32.189 32.500 -0.050 0.000 0.713 903 K HN 0.166 nan 8.250 nan 0.000 0.442 904 S N 0.220 115.922 115.700 0.002 0.000 2.357 904 S HA -0.031 4.437 4.470 -0.003 0.000 0.221 904 S C 1.973 176.614 174.600 0.068 0.000 1.031 904 S CA 0.890 59.168 58.200 0.130 0.000 0.982 904 S CB -0.288 62.947 63.200 0.057 0.000 0.853 904 S HN 0.538 nan 8.310 nan 0.000 0.458 905 A N 2.239 125.000 122.820 -0.098 0.000 2.139 905 A HA -0.186 4.132 4.320 -0.003 0.000 0.221 905 A C 1.746 179.323 177.584 -0.011 0.000 1.159 905 A CA 1.570 53.610 52.037 0.004 0.000 0.662 905 A CB -0.586 18.377 19.000 -0.062 0.000 0.796 905 A HN 0.443 nan 8.150 nan 0.000 0.463 906 N N -1.227 117.383 118.700 -0.151 0.000 2.250 906 N HA -0.059 4.679 4.740 -0.003 0.000 0.181 906 N C 0.923 176.178 175.510 -0.424 0.000 1.017 906 N CA 1.161 54.023 53.050 -0.313 0.000 0.866 906 N CB -0.516 37.746 38.487 -0.375 0.000 0.985 906 N HN 0.647 nan 8.380 nan 0.000 0.429 907 Y N -0.055 120.188 120.300 -0.094 0.000 2.578 907 Y HA 0.040 4.588 4.550 -0.004 0.000 0.297 907 Y C 1.967 177.945 175.900 0.129 0.000 1.176 907 Y CA -0.159 57.941 58.100 0.000 0.000 1.315 907 Y CB -0.459 38.008 38.460 0.012 0.000 1.031 907 Y HN 0.080 nan 8.280 nan 0.000 0.524 908 C N -1.524 117.843 119.300 0.112 0.000 2.450 908 C HA -0.098 4.360 4.460 -0.003 0.000 0.279 908 C C 0.516 175.560 174.990 0.091 0.000 1.335 908 C CA 0.746 59.831 59.018 0.113 0.000 1.749 908 C CB -1.292 26.469 27.740 0.034 0.000 1.963 908 C HN 0.722 nan 8.230 nan 0.000 0.501 909 H N 0.797 119.774 119.070 -0.154 0.000 2.819 909 H HA -0.130 4.424 4.556 -0.004 0.000 0.323 909 H C 0.499 175.681 175.328 -0.244 0.000 1.243 909 H CA 0.829 56.773 56.048 -0.173 0.000 1.163 909 H CB -1.718 27.986 29.762 -0.096 0.000 1.493 909 H HN 0.641 nan 8.280 nan 0.000 0.434 910 T N -2.544 111.792 114.554 -0.364 0.000 2.923 910 T HA 0.857 5.205 4.350 -0.003 0.000 0.281 910 T C 0.670 175.162 174.700 -0.346 0.000 0.995 910 T CA -0.179 61.680 62.100 -0.402 0.000 0.985 910 T CB 3.007 71.409 68.868 -0.775 0.000 1.114 910 T HN 0.615 nan 8.240 nan 0.000 0.548 911 S N -1.025 114.502 115.700 -0.288 0.000 2.755 911 S HA 0.315 4.783 4.470 -0.003 0.000 0.286 911 S C 0.724 175.075 174.600 -0.414 0.000 1.207 911 S CA -0.819 57.097 58.200 -0.472 0.000 0.892 911 S CB 1.144 64.138 63.200 -0.344 0.000 1.240 911 S HN 0.629 nan 8.310 nan 0.000 0.525 912 Q N 0.030 119.518 119.800 -0.520 0.000 2.167 912 Q HA 0.044 4.382 4.340 -0.003 0.000 0.202 912 Q C 1.962 177.910 176.000 -0.087 0.000 0.970 912 Q CA 1.672 57.337 55.803 -0.231 0.000 0.855 912 Q CB -0.509 28.098 28.738 -0.217 0.000 0.911 912 Q HN 0.840 nan 8.270 nan 0.000 0.438 913 A N -0.108 122.643 122.820 -0.114 0.000 2.123 913 A HA -0.027 4.291 4.320 -0.003 0.000 0.214 913 A C 0.285 177.840 177.584 -0.047 0.000 1.152 913 A CA 0.757 52.754 52.037 -0.067 0.000 0.728 913 A CB 0.309 19.263 19.000 -0.076 0.000 0.814 913 A HN 0.221 nan 8.150 nan 0.000 0.464 914 D N -1.495 118.869 120.400 -0.059 0.000 2.472 914 D HA 0.219 4.857 4.640 -0.003 0.000 0.248 914 D C -2.296 173.990 176.300 -0.024 0.000 1.271 914 D CA -1.315 52.662 54.000 -0.039 0.000 0.888 914 D CB 1.449 42.210 40.800 -0.064 0.000 1.337 914 D HN 0.046 nan 8.370 nan 0.000 0.526 915 P HA 0.071 nan 4.420 nan 0.000 0.231 915 P C 0.514 177.931 177.300 0.194 0.000 1.168 915 P CA 0.031 63.224 63.100 0.155 0.000 0.779 915 P CB 0.729 32.547 31.700 0.196 0.000 0.844 916 I N 0.886 121.525 120.570 0.116 0.000 2.371 916 I HA 0.374 4.542 4.170 -0.003 0.000 0.290 916 I C 1.150 177.332 176.117 0.109 0.000 1.028 916 I CA -0.159 61.221 61.300 0.132 0.000 1.345 916 I CB 0.624 38.670 38.000 0.077 0.000 1.407 916 I HN -0.107 nan 8.210 nan 0.000 0.501 917 G N 6.370 115.290 108.800 0.199 0.000 2.630 917 G HA2 0.766 4.724 3.960 -0.003 0.000 0.296 917 G HA3 0.766 4.724 3.960 -0.003 0.000 0.296 917 G C -1.213 173.738 174.900 0.085 0.000 1.285 917 G CA -0.646 44.551 45.100 0.163 0.000 0.958 917 G HN 0.429 nan 8.290 nan 0.000 0.479 918 L N 0.333 121.561 121.223 0.008 0.000 2.362 918 L HA 0.696 5.034 4.340 -0.003 0.000 0.271 918 L C -0.789 176.140 176.870 0.098 0.000 1.002 918 L CA -0.851 53.891 54.840 -0.163 0.000 0.818 918 L CB 2.235 43.776 42.059 -0.862 0.000 1.298 918 L HN 0.412 nan 8.230 nan 0.000 0.420 919 I N 2.470 123.146 120.570 0.176 0.000 2.752 919 I HA 0.418 4.586 4.170 -0.003 0.000 0.295 919 I C -1.394 174.991 176.117 0.447 0.000 1.219 919 I CA -0.486 61.032 61.300 0.363 0.000 1.030 919 I CB 2.466 40.602 38.000 0.226 0.000 1.259 919 I HN 0.469 nan 8.210 nan 0.000 0.423 920 L N 6.940 128.478 121.223 0.526 0.000 2.322 920 L HA 0.524 4.862 4.340 -0.003 0.000 0.279 920 L C -0.931 176.191 176.870 0.419 0.000 1.036 920 L CA -0.685 54.427 54.840 0.453 0.000 0.807 920 L CB 1.657 43.953 42.059 0.396 0.000 1.226 920 L HN 0.436 nan 8.230 nan 0.000 0.433 921 L N 2.370 123.754 121.223 0.268 0.000 2.294 921 L HA 0.622 4.960 4.340 -0.003 0.000 0.283 921 L C 0.148 177.060 176.870 0.070 0.000 1.015 921 L CA -0.283 54.591 54.840 0.056 0.000 0.831 921 L CB 1.536 43.594 42.059 -0.002 0.000 1.217 921 L HN 0.689 nan 8.230 nan 0.000 0.420 922 G N 1.984 110.793 108.800 0.014 0.000 2.481 922 G HA2 0.382 4.340 3.960 -0.003 0.000 0.315 922 G HA3 0.382 4.340 3.960 -0.003 0.000 0.315 922 G C -1.289 173.452 174.900 -0.264 0.000 1.231 922 G CA -0.394 44.650 45.100 -0.094 0.000 0.968 922 G HN 0.535 nan 8.290 nan 0.000 0.482 923 E N 0.365 120.378 120.200 -0.311 0.000 2.152 923 E HA 0.375 4.723 4.350 -0.003 0.000 0.285 923 E C -0.786 175.567 176.600 -0.412 0.000 1.043 923 E CA -0.493 55.708 56.400 -0.331 0.000 0.839 923 E CB 1.479 30.984 29.700 -0.325 0.000 1.069 923 E HN 0.321 nan 8.360 nan 0.000 0.399 924 V N 3.531 123.206 119.914 -0.397 0.000 2.487 924 V HA 0.640 4.758 4.120 -0.003 0.000 0.298 924 V C -0.462 175.520 176.094 -0.186 0.000 1.028 924 V CA -0.474 61.592 62.300 -0.389 0.000 0.860 924 V CB 1.326 32.678 31.823 -0.786 0.000 0.991 924 V HN 0.751 nan 8.190 nan 0.000 0.427 925 A N 6.741 129.530 122.820 -0.052 0.000 2.666 925 A HA 0.434 4.752 4.320 -0.003 0.000 0.301 925 A C 0.844 178.363 177.584 -0.108 0.000 1.470 925 A CA -0.154 51.853 52.037 -0.050 0.000 1.159 925 A CB -0.347 18.643 19.000 -0.016 0.000 1.116 925 A HN 1.043 nan 8.150 nan 0.000 0.548 926 L N 2.593 123.748 121.223 -0.115 0.000 2.095 926 L HA 0.126 4.464 4.340 -0.003 0.000 0.204 926 L C 2.123 178.964 176.870 -0.048 0.000 1.080 926 L CA 1.001 55.809 54.840 -0.054 0.000 0.759 926 L CB -0.970 41.071 42.059 -0.031 0.000 0.914 926 L HN 0.924 nan 8.230 nan 0.000 0.439 927 G N 0.501 109.141 108.800 -0.268 0.000 2.583 927 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.292 927 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.292 927 G C -0.034 174.830 174.900 -0.061 0.000 1.203 927 G CA 0.075 44.867 45.100 -0.513 0.000 0.987 927 G HN 0.348 nan 8.290 nan 0.000 0.554 928 N N 1.620 120.584 118.700 0.440 0.000 2.422 928 N HA 0.470 5.208 4.740 -0.003 0.000 0.264 928 N C 0.287 175.908 175.510 0.185 0.000 1.063 928 N CA 0.207 53.437 53.050 0.300 0.000 0.959 928 N CB 0.810 39.433 38.487 0.226 0.000 1.087 928 N HN 0.496 nan 8.380 nan 0.000 0.483 929 M N 2.008 121.708 119.600 0.167 0.000 2.209 929 M HA 0.164 4.642 4.480 -0.003 0.000 0.355 929 M C -0.421 175.989 176.300 0.183 0.000 1.171 929 M CA -0.774 54.621 55.300 0.158 0.000 1.069 929 M CB 0.993 33.676 32.600 0.138 0.000 1.622 929 M HN 0.338 nan 8.290 nan 0.000 0.459 930 Y N 4.104 124.413 120.300 0.015 0.000 2.600 930 Y HA 0.187 4.735 4.550 -0.003 0.000 0.351 930 Y C -0.312 175.576 175.900 -0.021 0.000 1.042 930 Y CA -0.970 57.129 58.100 -0.003 0.000 1.333 930 Y CB -0.052 38.403 38.460 -0.008 0.000 1.172 930 Y HN 0.595 nan 8.280 nan 0.000 0.517 931 E N 7.121 127.325 120.200 0.007 0.000 2.257 931 E HA 0.286 4.634 4.350 -0.003 0.000 0.278 931 E C -0.864 175.595 176.600 -0.234 0.000 1.049 931 E CA -0.164 56.164 56.400 -0.120 0.000 0.876 931 E CB 1.174 30.857 29.700 -0.029 0.000 1.035 931 E HN 0.567 nan 8.360 nan 0.000 0.419 932 L N 2.646 123.717 121.223 -0.253 0.000 2.354 932 L HA 0.343 4.681 4.340 -0.003 0.000 0.269 932 L C 0.878 177.724 176.870 -0.039 0.000 1.005 932 L CA -0.744 53.992 54.840 -0.172 0.000 0.819 932 L CB 1.792 43.763 42.059 -0.146 0.000 1.311 932 L HN 0.445 nan 8.230 nan 0.000 0.423 933 K N 1.037 121.442 120.400 0.008 0.000 2.354 933 K HA 0.158 4.476 4.320 -0.003 0.000 0.194 933 K C -0.139 176.508 176.600 0.078 0.000 1.038 933 K CA 0.146 56.455 56.287 0.037 0.000 1.052 933 K CB 0.352 32.861 32.500 0.015 0.000 0.861 933 K HN 0.677 nan 8.250 nan 0.000 0.535 934 N N -0.234 118.525 118.700 0.099 0.000 2.396 934 N HA 0.257 4.995 4.740 -0.003 0.000 0.275 934 N C -1.062 174.467 175.510 0.033 0.000 1.218 934 N CA -0.707 52.382 53.050 0.064 0.000 0.812 934 N CB 1.417 39.906 38.487 0.004 0.000 1.592 934 N HN -0.152 nan 8.380 nan 0.000 0.480 935 A N 0.620 123.321 122.820 -0.198 0.000 2.613 935 A HA 0.310 4.628 4.320 -0.003 0.000 0.230 935 A C 0.249 177.615 177.584 -0.363 0.000 1.051 935 A CA 0.572 52.262 52.037 -0.578 0.000 0.754 935 A CB -0.257 18.436 19.000 -0.512 0.000 0.979 935 A HN 0.823 nan 8.150 nan 0.000 0.510 936 S N 0.490 115.962 115.700 -0.381 0.000 2.592 936 S HA 0.396 4.864 4.470 -0.003 0.000 0.275 936 S C -0.849 173.684 174.600 -0.111 0.000 1.169 936 S CA -0.754 57.326 58.200 -0.200 0.000 0.958 936 S CB 0.411 63.631 63.200 0.033 0.000 1.095 936 S HN 0.676 nan 8.310 nan 0.000 0.471 937 H N 4.689 123.803 119.070 0.073 0.000 3.268 937 H HA 0.267 4.820 4.556 -0.004 0.000 0.213 937 H C 0.332 175.729 175.328 0.114 0.000 1.858 937 H CA -0.187 55.926 56.048 0.108 0.000 1.386 937 H CB -1.015 28.795 29.762 0.079 0.000 1.734 937 H HN 0.518 nan 8.280 nan 0.000 0.612 938 I N 1.173 121.876 120.570 0.223 0.000 2.828 938 I HA -0.176 3.992 4.170 -0.003 0.000 0.292 938 I C 1.233 177.376 176.117 0.043 0.000 1.206 938 I CA 0.648 62.015 61.300 0.112 0.000 1.420 938 I CB 0.591 38.637 38.000 0.077 0.000 1.368 938 I HN 0.329 nan 8.210 nan 0.000 0.556 939 T N 5.011 119.567 114.554 0.004 0.000 3.045 939 T HA 0.059 4.407 4.350 -0.003 0.000 0.239 939 T C 0.389 175.035 174.700 -0.090 0.000 1.008 939 T CA 0.339 62.434 62.100 -0.010 0.000 1.143 939 T CB 0.199 69.077 68.868 0.017 0.000 0.894 939 T HN 0.618 nan 8.240 nan 0.000 0.451 940 K N 0.460 120.800 120.400 -0.100 0.000 2.328 940 K HA 0.698 5.016 4.320 -0.003 0.000 0.246 940 K C -1.591 174.905 176.600 -0.173 0.000 0.955 940 K CA -1.003 55.207 56.287 -0.128 0.000 0.817 940 K CB 1.565 34.021 32.500 -0.074 0.000 1.208 940 K HN -0.122 nan 8.250 nan 0.000 0.432 941 L N 2.498 123.606 121.223 -0.192 0.000 2.307 941 L HA 0.476 4.814 4.340 -0.003 0.000 0.282 941 L C -2.405 174.340 176.870 -0.208 0.000 1.051 941 L CA -1.971 52.748 54.840 -0.202 0.000 0.804 941 L CB 0.741 42.702 42.059 -0.163 0.000 1.197 941 L HN 0.650 nan 8.230 nan 0.000 0.431 942 P HA 0.092 nan 4.420 nan 0.000 0.269 942 P C -1.046 176.119 177.300 -0.226 0.000 1.209 942 P CA -0.370 62.550 63.100 -0.302 0.000 0.776 942 P CB 0.263 31.665 31.700 -0.496 0.000 0.876 943 K N 1.969 122.273 120.400 -0.160 0.000 2.524 943 K HA 0.197 4.515 4.320 -0.003 0.000 0.279 943 K C 1.520 178.032 176.600 -0.148 0.000 0.993 943 K CA 0.952 57.164 56.287 -0.126 0.000 1.030 943 K CB -0.907 31.542 32.500 -0.085 0.000 0.891 943 K HN 0.864 nan 8.250 nan 0.000 0.488 944 G N 1.396 110.098 108.800 -0.164 0.000 2.241 944 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.244 944 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.244 944 G C -0.135 174.555 174.900 -0.350 0.000 0.998 944 G CA -0.023 44.963 45.100 -0.190 0.000 0.621 944 G HN 0.440 nan 8.290 nan 0.000 0.519 945 K N 0.073 120.266 120.400 -0.345 0.000 2.130 945 K HA 0.678 4.996 4.320 -0.003 0.000 0.268 945 K C 0.446 176.803 176.600 -0.406 0.000 0.983 945 K CA -0.465 55.633 56.287 -0.315 0.000 0.893 945 K CB 1.155 33.545 32.500 -0.184 0.000 1.066 945 K HN 0.488 nan 8.250 nan 0.000 0.450 946 H N -1.555 117.558 119.070 0.071 0.000 2.885 946 H HA 0.120 4.674 4.556 -0.003 0.000 0.260 946 H C 0.199 175.595 175.328 0.113 0.000 0.985 946 H CA -0.052 56.045 56.048 0.082 0.000 1.210 946 H CB 0.868 30.663 29.762 0.054 0.000 1.466 946 H HN 0.666 nan 8.280 nan 0.000 0.493 947 S N -0.636 115.194 115.700 0.218 0.000 2.672 947 S HA 0.564 5.032 4.470 -0.003 0.000 0.271 947 S C -1.352 173.387 174.600 0.232 0.000 1.171 947 S CA -0.963 57.376 58.200 0.233 0.000 0.817 947 S CB 1.716 65.011 63.200 0.158 0.000 1.150 947 S HN -0.097 nan 8.310 nan 0.000 0.478 948 V N 1.164 121.192 119.914 0.190 0.000 2.555 948 V HA 0.701 4.819 4.120 -0.003 0.000 0.302 948 V C -0.540 175.466 176.094 -0.147 0.000 1.038 948 V CA -0.591 61.736 62.300 0.045 0.000 0.887 948 V CB 1.742 33.588 31.823 0.038 0.000 0.991 948 V HN 0.966 nan 8.190 nan 0.000 0.434 949 K N 3.267 123.524 120.400 -0.238 0.000 2.572 949 K HA 0.561 4.879 4.320 -0.003 0.000 0.244 949 K C 0.085 176.423 176.600 -0.437 0.000 0.965 949 K CA -0.428 55.638 56.287 -0.369 0.000 0.943 949 K CB 1.174 33.526 32.500 -0.246 0.000 1.154 949 K HN 0.890 nan 8.250 nan 0.000 0.447 950 G N 4.891 113.332 108.800 -0.597 0.000 2.354 950 G HA2 0.210 4.168 3.960 -0.003 0.000 0.266 950 G HA3 0.210 4.168 3.960 -0.003 0.000 0.266 950 G C -0.028 174.756 174.900 -0.193 0.000 1.242 950 G CA -0.469 44.378 45.100 -0.421 0.000 0.923 950 G HN 0.556 nan 8.290 nan 0.000 0.476 951 L N 2.057 123.224 121.223 -0.093 0.000 2.397 951 L HA 0.550 4.888 4.340 -0.003 0.000 0.271 951 L C 1.113 177.990 176.870 0.011 0.000 1.148 951 L CA -0.259 54.553 54.840 -0.046 0.000 0.825 951 L CB 1.020 43.063 42.059 -0.027 0.000 1.117 951 L HN 0.588 nan 8.230 nan 0.000 0.456 952 G N 0.999 109.816 108.800 0.028 0.000 2.630 952 G HA2 0.403 4.361 3.960 -0.003 0.000 0.296 952 G HA3 0.403 4.361 3.960 -0.003 0.000 0.296 952 G C 0.004 174.925 174.900 0.034 0.000 1.285 952 G CA -0.571 44.558 45.100 0.049 0.000 0.958 952 G HN 0.637 nan 8.290 nan 0.000 0.479 953 K N -0.893 119.505 120.400 -0.004 0.000 2.296 953 K HA 0.097 4.415 4.320 -0.003 0.000 0.200 953 K C 0.332 176.945 176.600 0.022 0.000 1.048 953 K CA 0.879 57.161 56.287 -0.008 0.000 0.966 953 K CB 0.174 32.643 32.500 -0.051 0.000 0.754 953 K HN 0.427 nan 8.250 nan 0.000 0.466 954 T N 0.207 114.798 114.554 0.061 0.000 2.900 954 T HA 0.702 5.050 4.350 -0.003 0.000 0.295 954 T C -1.036 173.811 174.700 0.245 0.000 1.044 954 T CA -0.896 61.294 62.100 0.150 0.000 0.995 954 T CB 2.135 71.123 68.868 0.200 0.000 1.072 954 T HN 0.147 nan 8.240 nan 0.000 0.473 955 A N 2.312 125.263 122.820 0.219 0.000 2.566 955 A HA 0.829 5.147 4.320 -0.003 0.000 0.290 955 A C -3.295 174.404 177.584 0.192 0.000 1.071 955 A CA -1.530 50.645 52.037 0.230 0.000 0.658 955 A CB 0.586 19.703 19.000 0.195 0.000 1.285 955 A HN 0.556 nan 8.150 nan 0.000 0.427 956 P HA 0.240 nan 4.420 nan 0.000 0.271 956 P C -0.963 176.406 177.300 0.114 0.000 1.218 956 P CA 0.108 63.303 63.100 0.160 0.000 0.780 956 P CB 0.440 32.245 31.700 0.175 0.000 0.901 957 D N 4.045 124.498 120.400 0.089 0.000 2.389 957 D HA -0.019 4.619 4.640 -0.003 0.000 0.263 957 D C -1.130 175.200 176.300 0.051 0.000 1.255 957 D CA -1.681 52.358 54.000 0.064 0.000 0.914 957 D CB 0.266 41.097 40.800 0.052 0.000 1.116 957 D HN 0.217 nan 8.370 nan 0.000 0.502 958 P HA -0.141 nan 4.420 nan 0.000 0.228 958 P C 1.019 178.333 177.300 0.023 0.000 1.151 958 P CA 0.955 64.078 63.100 0.039 0.000 0.770 958 P CB -0.081 31.648 31.700 0.048 0.000 0.786 959 T N -3.188 111.380 114.554 0.023 0.000 3.023 959 T HA 0.144 4.492 4.350 -0.003 0.000 0.266 959 T C 1.869 176.573 174.700 0.007 0.000 1.093 959 T CA 0.860 62.969 62.100 0.015 0.000 1.129 959 T CB -0.668 68.210 68.868 0.017 0.000 0.899 959 T HN 0.034 nan 8.240 nan 0.000 0.491 960 A N 1.164 123.989 122.820 0.007 0.000 2.238 960 A HA 0.340 4.658 4.320 -0.003 0.000 0.210 960 A C 1.251 178.821 177.584 -0.024 0.000 1.179 960 A CA -0.123 51.913 52.037 -0.003 0.000 0.827 960 A CB -0.621 18.383 19.000 0.007 0.000 0.856 960 A HN 0.457 nan 8.150 nan 0.000 0.488 961 T N 2.002 116.539 114.554 -0.028 0.000 2.933 961 T HA 0.311 4.659 4.350 -0.003 0.000 0.306 961 T C 0.382 175.044 174.700 -0.063 0.000 1.045 961 T CA 0.871 62.936 62.100 -0.059 0.000 1.143 961 T CB 0.443 69.287 68.868 -0.042 0.000 1.003 961 T HN 0.383 nan 8.240 nan 0.000 0.540 962 T N 1.904 116.401 114.554 -0.095 0.000 2.773 962 T HA 0.619 4.967 4.350 -0.003 0.000 0.278 962 T C 0.016 174.663 174.700 -0.088 0.000 1.011 962 T CA -0.648 61.405 62.100 -0.079 0.000 1.014 962 T CB 1.945 70.766 68.868 -0.078 0.000 1.293 962 T HN 0.527 nan 8.240 nan 0.000 0.554 963 T N 1.265 115.779 114.554 -0.066 0.000 2.907 963 T HA 0.748 5.096 4.350 -0.003 0.000 0.292 963 T C -1.659 173.012 174.700 -0.049 0.000 1.043 963 T CA -0.595 61.470 62.100 -0.057 0.000 1.003 963 T CB 0.753 69.600 68.868 -0.035 0.000 1.084 963 T HN 0.370 nan 8.240 nan 0.000 0.483 964 L N 3.219 124.418 121.223 -0.039 0.000 2.482 964 L HA 0.325 4.663 4.340 -0.003 0.000 0.269 964 L C -0.755 176.116 176.870 0.002 0.000 0.967 964 L CA -0.434 54.397 54.840 -0.015 0.000 0.851 964 L CB 1.506 43.558 42.059 -0.011 0.000 1.242 964 L HN 0.839 nan 8.230 nan 0.000 0.404 965 D N 3.829 124.235 120.400 0.009 0.000 2.708 965 D HA -0.189 4.449 4.640 -0.003 0.000 0.236 965 D C 1.011 177.315 176.300 0.006 0.000 1.146 965 D CA 1.733 55.740 54.000 0.012 0.000 0.662 965 D CB -0.587 40.226 40.800 0.021 0.000 1.059 965 D HN 1.137 nan 8.370 nan 0.000 0.428 966 G N -1.768 107.032 108.800 -0.001 0.000 2.160 966 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.251 966 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.251 966 G C 0.253 175.148 174.900 -0.007 0.000 1.008 966 G CA 0.315 45.414 45.100 -0.002 0.000 0.724 966 G HN 0.917 nan 8.290 nan 0.000 0.514 967 V N 0.169 120.071 119.914 -0.020 0.000 2.604 967 V HA 0.427 4.545 4.120 -0.003 0.000 0.305 967 V C 0.379 176.433 176.094 -0.066 0.000 1.043 967 V CA -1.087 61.189 62.300 -0.039 0.000 0.888 967 V CB 1.914 33.712 31.823 -0.042 0.000 0.995 967 V HN 0.379 nan 8.190 nan 0.000 0.429 968 E N 2.500 122.653 120.200 -0.080 0.000 2.344 968 E HA 0.337 4.685 4.350 -0.003 0.000 0.270 968 E C -1.051 175.449 176.600 -0.167 0.000 1.021 968 E CA -0.211 56.127 56.400 -0.102 0.000 0.887 968 E CB 1.546 31.197 29.700 -0.081 0.000 0.997 968 E HN 0.451 nan 8.360 nan 0.000 0.429 969 V N 5.149 124.933 119.914 -0.215 0.000 2.304 969 V HA 0.187 4.305 4.120 -0.003 0.000 0.278 969 V C -2.212 173.620 176.094 -0.437 0.000 1.018 969 V CA -1.860 60.202 62.300 -0.397 0.000 0.814 969 V CB 1.085 32.671 31.823 -0.396 0.000 1.021 969 V HN 0.563 nan 8.190 nan 0.000 0.440 970 P HA 0.095 nan 4.420 nan 0.000 0.232 970 P C 0.704 177.858 177.300 -0.243 0.000 1.738 970 P CA -0.231 62.743 63.100 -0.211 0.000 0.948 970 P CB -0.220 31.465 31.700 -0.025 0.000 1.943 971 L N -2.609 118.394 121.223 -0.367 0.000 2.675 971 L HA 0.294 4.632 4.340 -0.003 0.000 0.239 971 L C 1.036 177.930 176.870 0.040 0.000 1.151 971 L CA -0.121 54.618 54.840 -0.168 0.000 0.905 971 L CB -1.448 40.490 42.059 -0.201 0.000 1.057 971 L HN -0.064 nan 8.230 nan 0.000 0.435 972 G N -0.066 108.756 108.800 0.037 0.000 2.636 972 G HA2 0.039 3.997 3.960 -0.003 0.000 0.246 972 G HA3 0.039 3.997 3.960 -0.003 0.000 0.246 972 G C -0.076 174.886 174.900 0.103 0.000 1.216 972 G CA -0.526 44.611 45.100 0.062 0.000 0.854 972 G HN 0.318 nan 8.290 nan 0.000 0.572 973 N N -0.314 118.435 118.700 0.083 0.000 2.508 973 N HA 0.134 4.872 4.740 -0.003 0.000 0.264 973 N C 0.857 176.426 175.510 0.099 0.000 1.216 973 N CA 0.297 53.399 53.050 0.086 0.000 0.943 973 N CB 0.994 39.517 38.487 0.059 0.000 1.113 973 N HN 0.560 nan 8.380 nan 0.000 0.447 974 G N 1.985 110.850 108.800 0.110 0.000 2.299 974 G HA2 0.318 4.276 3.960 -0.003 0.000 0.256 974 G HA3 0.318 4.276 3.960 -0.003 0.000 0.256 974 G C -0.084 174.876 174.900 0.100 0.000 1.259 974 G CA 0.057 45.235 45.100 0.130 0.000 0.943 974 G HN 0.512 nan 8.290 nan 0.000 0.479 975 I N 1.837 122.468 120.570 0.101 0.000 2.534 975 I HA 0.162 4.330 4.170 -0.003 0.000 0.288 975 I C 0.512 176.675 176.117 0.076 0.000 1.077 975 I CA -0.814 60.531 61.300 0.074 0.000 1.051 975 I CB 2.314 40.352 38.000 0.062 0.000 1.234 975 I HN 0.605 nan 8.210 nan 0.000 0.425 976 S N 3.334 119.069 115.700 0.058 0.000 2.558 976 S HA 0.098 4.566 4.470 -0.003 0.000 0.293 976 S C 0.369 174.998 174.600 0.048 0.000 1.292 976 S CA -0.568 57.661 58.200 0.048 0.000 1.063 976 S CB 0.276 63.493 63.200 0.028 0.000 0.831 976 S HN 0.707 nan 8.310 nan 0.000 0.499 977 T N 0.732 115.316 114.554 0.050 0.000 2.882 977 T HA 0.510 4.858 4.350 -0.003 0.000 0.287 977 T C 1.650 176.370 174.700 0.033 0.000 1.014 977 T CA -0.392 61.736 62.100 0.047 0.000 1.049 977 T CB 0.779 69.678 68.868 0.052 0.000 1.001 977 T HN 0.741 nan 8.240 nan 0.000 0.525 978 G N 1.079 109.897 108.800 0.031 0.000 2.476 978 G HA2 -0.094 3.864 3.960 -0.003 0.000 0.218 978 G HA3 -0.094 3.864 3.960 -0.003 0.000 0.218 978 G C 0.724 175.635 174.900 0.019 0.000 1.164 978 G CA 0.463 45.577 45.100 0.023 0.000 0.768 978 G HN 0.985 nan 8.290 nan 0.000 0.560 979 I N 1.293 121.875 120.570 0.020 0.000 2.815 979 I HA 0.044 4.212 4.170 -0.003 0.000 0.291 979 I C 0.758 176.881 176.117 0.011 0.000 1.209 979 I CA 0.484 61.792 61.300 0.015 0.000 1.431 979 I CB 0.813 38.823 38.000 0.015 0.000 1.351 979 I HN 0.338 nan 8.210 nan 0.000 0.585 980 N N 3.412 122.116 118.700 0.007 0.000 2.008 980 N HA -0.047 4.691 4.740 -0.003 0.000 0.228 980 N C 0.183 175.694 175.510 0.001 0.000 1.375 980 N CA -0.016 53.035 53.050 0.002 0.000 0.856 980 N CB -0.209 38.279 38.487 0.001 0.000 1.096 980 N HN 0.701 nan 8.380 nan 0.000 0.489 981 D N -0.122 120.281 120.400 0.004 0.000 2.352 981 D HA 0.018 4.656 4.640 -0.003 0.000 0.236 981 D C -0.260 176.044 176.300 0.007 0.000 1.148 981 D CA 0.021 54.024 54.000 0.005 0.000 0.844 981 D CB -0.009 40.795 40.800 0.006 0.000 0.933 981 D HN 0.130 nan 8.370 nan 0.000 0.507 982 T N -0.871 113.688 114.554 0.008 0.000 2.934 982 T HA 0.268 4.616 4.350 -0.003 0.000 0.283 982 T C 1.063 175.771 174.700 0.014 0.000 1.005 982 T CA -0.604 61.505 62.100 0.015 0.000 1.041 982 T CB 1.540 70.419 68.868 0.018 0.000 1.042 982 T HN 0.181 nan 8.240 nan 0.000 0.505 983 C N 2.582 121.899 119.300 0.027 0.000 2.590 983 C HA 0.381 4.839 4.460 -0.003 0.000 0.272 983 C C 0.857 175.865 174.990 0.029 0.000 1.338 983 C CA -0.552 58.480 59.018 0.023 0.000 1.746 983 C CB -1.157 26.599 27.740 0.025 0.000 2.020 983 C HN 0.605 nan 8.230 nan 0.000 0.531 984 L N 1.547 122.803 121.223 0.055 0.000 2.349 984 L HA 0.205 4.543 4.340 -0.003 0.000 0.275 984 L C 1.065 177.927 176.870 -0.014 0.000 1.115 984 L CA -0.171 54.709 54.840 0.066 0.000 0.820 984 L CB 0.539 42.679 42.059 0.135 0.000 1.135 984 L HN 0.256 nan 8.230 nan 0.000 0.445 985 L N 2.451 123.615 121.223 -0.098 0.000 2.209 985 L HA 0.006 4.344 4.340 -0.003 0.000 0.207 985 L C -0.191 176.405 176.870 -0.458 0.000 1.094 985 L CA 0.939 55.568 54.840 -0.352 0.000 0.790 985 L CB -0.032 41.680 42.059 -0.579 0.000 0.932 985 L HN 0.470 nan 8.230 nan 0.000 0.447 986 Y N -1.452 118.925 120.300 0.127 0.000 2.570 986 Y HA 0.343 4.891 4.550 -0.003 0.000 0.345 986 Y C 0.183 176.155 175.900 0.121 0.000 1.014 986 Y CA -1.961 56.226 58.100 0.146 0.000 1.063 986 Y CB 0.583 39.162 38.460 0.199 0.000 1.272 986 Y HN -0.158 nan 8.280 nan 0.000 0.477 987 N N 1.428 120.301 118.700 0.288 0.000 2.453 987 N HA 0.156 4.894 4.740 -0.003 0.000 0.253 987 N C -0.930 174.611 175.510 0.052 0.000 1.252 987 N CA 0.061 53.146 53.050 0.058 0.000 0.917 987 N CB 0.489 38.961 38.487 -0.025 0.000 1.117 987 N HN 0.654 nan 8.380 nan 0.000 0.442 988 E N 0.730 120.816 120.200 -0.189 0.000 2.260 988 E HA 0.265 4.613 4.350 -0.003 0.000 0.266 988 E C -1.308 175.088 176.600 -0.341 0.000 0.887 988 E CA -0.458 55.903 56.400 -0.065 0.000 0.777 988 E CB 1.082 30.855 29.700 0.121 0.000 1.205 988 E HN 0.408 nan 8.360 nan 0.000 0.414 989 Y N 2.641 122.970 120.300 0.048 0.000 2.352 989 Y HA 0.528 5.076 4.550 -0.003 0.000 0.339 989 Y C -0.263 175.597 175.900 -0.066 0.000 0.992 989 Y CA -0.878 57.221 58.100 -0.002 0.000 1.100 989 Y CB 0.950 39.461 38.460 0.084 0.000 1.192 989 Y HN 0.326 nan 8.280 nan 0.000 0.458 990 I N 3.913 124.434 120.570 -0.081 0.000 2.499 990 I HA 0.494 4.662 4.170 -0.003 0.000 0.288 990 I C -0.785 175.152 176.117 -0.301 0.000 1.048 990 I CA -0.909 60.178 61.300 -0.355 0.000 1.062 990 I CB 1.903 39.473 38.000 -0.716 0.000 1.238 990 I HN 0.366 nan 8.210 nan 0.000 0.426 991 V N 2.486 122.213 119.914 -0.312 0.000 2.581 991 V HA 0.503 4.621 4.120 -0.003 0.000 0.303 991 V C -0.596 175.215 176.094 -0.471 0.000 1.041 991 V CA -0.414 61.756 62.300 -0.215 0.000 0.907 991 V CB 1.452 33.231 31.823 -0.074 0.000 0.994 991 V HN 0.653 nan 8.190 nan 0.000 0.442 992 Y N 0.683 120.978 120.300 -0.008 0.000 2.607 992 Y HA 0.489 5.037 4.550 -0.004 0.000 0.266 992 Y C 0.537 176.430 175.900 -0.012 0.000 1.178 992 Y CA -0.533 57.563 58.100 -0.006 0.000 1.226 992 Y CB 0.493 38.960 38.460 0.011 0.000 1.144 992 Y HN 0.748 nan 8.280 nan 0.000 0.528 993 D N -0.255 120.164 120.400 0.032 0.000 2.696 993 D HA 0.121 4.759 4.640 -0.003 0.000 0.251 993 D C 0.701 176.960 176.300 -0.068 0.000 1.188 993 D CA -0.167 53.833 54.000 0.001 0.000 0.876 993 D CB 2.639 43.437 40.800 -0.005 0.000 1.334 993 D HN -0.014 nan 8.370 nan 0.000 0.540 994 V N 3.800 123.697 119.914 -0.029 0.000 2.688 994 V HA -0.179 3.939 4.120 -0.003 0.000 0.256 994 V C 1.989 178.064 176.094 -0.033 0.000 1.084 994 V CA 2.419 64.699 62.300 -0.032 0.000 1.103 994 V CB -0.304 31.510 31.823 -0.015 0.000 0.688 994 V HN 0.684 nan 8.190 nan 0.000 0.480 995 A N -1.692 121.107 122.820 -0.034 0.000 2.238 995 A HA -0.013 4.305 4.320 -0.003 0.000 0.208 995 A C 1.831 179.288 177.584 -0.213 0.000 1.177 995 A CA 0.433 52.490 52.037 0.033 0.000 0.804 995 A CB -0.222 18.942 19.000 0.273 0.000 0.823 995 A HN 0.636 nan 8.150 nan 0.000 0.482 996 Q N -0.541 118.959 119.800 -0.501 0.000 2.365 996 Q HA 0.205 4.543 4.340 -0.003 0.000 0.203 996 Q C -0.110 175.835 176.000 -0.091 0.000 0.929 996 Q CA 0.170 55.600 55.803 -0.620 0.000 0.948 996 Q CB 0.467 28.820 28.738 -0.642 0.000 1.043 996 Q HN 0.440 nan 8.270 nan 0.000 0.505 997 V N -0.701 119.179 119.914 -0.056 0.000 2.760 997 V HA 0.476 4.594 4.120 -0.003 0.000 0.309 997 V C -1.766 174.108 176.094 -0.366 0.000 1.077 997 V CA -0.833 61.333 62.300 -0.223 0.000 0.910 997 V CB 2.143 33.906 31.823 -0.101 0.000 1.008 997 V HN 0.179 nan 8.190 nan 0.000 0.424 998 N N 5.784 124.099 118.700 -0.642 0.000 2.531 998 N HA 0.435 5.173 4.740 -0.003 0.000 0.268 998 N C -0.981 174.319 175.510 -0.350 0.000 1.023 998 N CA -0.671 52.031 53.050 -0.580 0.000 0.896 998 N CB 1.367 39.244 38.487 -1.017 0.000 1.233 998 N HN 0.770 nan 8.380 nan 0.000 0.512 999 L N 3.552 124.653 121.223 -0.203 0.000 2.453 999 L HA 0.112 4.450 4.340 -0.003 0.000 0.272 999 L C 1.323 178.091 176.870 -0.169 0.000 1.182 999 L CA 0.029 54.795 54.840 -0.123 0.000 0.858 999 L CB 0.668 42.694 42.059 -0.054 0.000 1.120 999 L HN 0.518 nan 8.230 nan 0.000 0.474 1000 K N 2.385 122.675 120.400 -0.184 0.000 2.362 1000 K HA 0.222 4.540 4.320 -0.003 0.000 0.203 1000 K C -0.344 175.919 176.600 -0.563 0.000 1.198 1000 K CA 0.654 56.691 56.287 -0.417 0.000 0.908 1000 K CB 0.480 32.659 32.500 -0.536 0.000 1.236 1000 K HN 0.310 nan 8.250 nan 0.000 0.487 1001 Y N 0.071 120.398 120.300 0.046 0.000 2.570 1001 Y HA 0.570 5.118 4.550 -0.003 0.000 0.345 1001 Y C -0.573 175.426 175.900 0.165 0.000 1.014 1001 Y CA -1.009 57.152 58.100 0.102 0.000 1.063 1001 Y CB 2.134 40.637 38.460 0.073 0.000 1.272 1001 Y HN -0.174 nan 8.280 nan 0.000 0.477 1002 L N 3.172 124.637 121.223 0.403 0.000 2.406 1002 L HA 0.593 4.931 4.340 -0.003 0.000 0.272 1002 L C -1.944 175.169 176.870 0.404 0.000 0.980 1002 L CA -0.809 54.243 54.840 0.353 0.000 0.831 1002 L CB 1.038 43.248 42.059 0.251 0.000 1.253 1002 L HN 0.529 nan 8.230 nan 0.000 0.406 1003 L N 4.780 126.184 121.223 0.303 0.000 2.325 1003 L HA 0.481 4.819 4.340 -0.003 0.000 0.278 1003 L C -0.184 176.784 176.870 0.163 0.000 1.023 1003 L CA -0.123 54.852 54.840 0.225 0.000 0.811 1003 L CB 1.592 43.765 42.059 0.189 0.000 1.249 1003 L HN 0.441 nan 8.230 nan 0.000 0.431 1004 K N 3.564 124.054 120.400 0.150 0.000 2.263 1004 K HA 0.611 4.929 4.320 -0.003 0.000 0.272 1004 K C -1.356 175.269 176.600 0.042 0.000 1.033 1004 K CA -0.388 55.967 56.287 0.113 0.000 0.884 1004 K CB 0.585 33.197 32.500 0.186 0.000 1.107 1004 K HN 0.532 nan 8.250 nan 0.000 0.460 1005 L N 3.555 124.795 121.223 0.028 0.000 2.334 1005 L HA 0.488 4.826 4.340 -0.003 0.000 0.273 1005 L C -0.298 176.583 176.870 0.019 0.000 1.013 1005 L CA -0.868 53.940 54.840 -0.052 0.000 0.816 1005 L CB 1.813 43.765 42.059 -0.180 0.000 1.278 1005 L HN 0.523 nan 8.230 nan 0.000 0.431 1006 K N 2.251 122.616 120.400 -0.058 0.000 2.450 1006 K HA 0.447 4.765 4.320 -0.003 0.000 0.257 1006 K C -1.440 175.140 176.600 -0.034 0.000 0.953 1006 K CA -0.570 55.745 56.287 0.047 0.000 0.844 1006 K CB 0.918 33.439 32.500 0.034 0.000 1.103 1006 K HN 0.213 nan 8.250 nan 0.000 0.429 1007 F N 2.584 122.487 119.950 -0.078 0.000 2.438 1007 F HA 0.202 4.727 4.527 -0.003 0.000 0.356 1007 F C 0.656 176.373 175.800 -0.139 0.000 1.099 1007 F CA -0.580 57.304 58.000 -0.192 0.000 1.185 1007 F CB 0.777 39.567 39.000 -0.350 0.000 1.115 1007 F HN 0.492 nan 8.300 nan 0.000 0.526 1008 N N 3.461 122.141 118.700 -0.033 0.000 2.564 1008 N HA 0.267 5.005 4.740 -0.003 0.000 0.248 1008 N C -1.145 174.357 175.510 -0.013 0.000 0.986 1008 N CA -0.375 52.698 53.050 0.037 0.000 0.921 1008 N CB 0.321 38.833 38.487 0.042 0.000 1.136 1008 N HN 0.320 nan 8.380 nan 0.000 0.509 1009 Y N 0.000 120.401 120.300 0.168 0.000 2.660 1009 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 1009 Y CA 0.000 58.197 58.100 0.162 0.000 1.940 1009 Y CB 0.000 38.531 38.460 0.119 0.000 1.050 1009 Y HN 0.000 nan 8.280 nan 0.000 0.758