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 3b65_1_A DATA FIRST_RESID 671 DATA SEQUENCE PIFLNVLEAI EPGVVCAGHD NNQPDSFAAL LSSLNELGER QLVHVVKWAK DATA SEQUENCE ALPGFRNLHV DDQMAVIQYS WMGLMVFAMG WRSFTNVNSR MLYFAPDLVF DATA SEQUENCE NEYRMHKSRM YSQCVRMRHL SQEFGWLQIT PQEFLCMKAL LLFSIIPVDG DATA SEQUENCE LKNQKFFDEL RMNYIKELDR IIACKRKNPT SCSRRFYQLT KLLDSVQPIA DATA SEQUENCE RELHQFTFDL LIKSHMVSVD FPEMMAEIIS VQVPKILSGK VKPIYFH 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 671 P HA 0.000 nan 4.420 nan 0.000 0.216 671 P C 0.000 177.334 177.300 0.057 0.000 1.155 671 P CA 0.000 63.133 63.100 0.054 0.000 0.800 671 P CB 0.000 31.727 31.700 0.045 0.000 0.726 672 I N -0.365 120.242 120.570 0.061 0.000 2.087 672 I HA -0.309 3.659 4.170 -0.336 0.000 0.240 672 I C 2.100 178.265 176.117 0.079 0.000 1.054 672 I CA 1.693 63.029 61.300 0.059 0.000 1.311 672 I CB -0.282 37.753 38.000 0.058 0.000 1.024 672 I HN 0.139 nan 8.210 nan 0.000 0.402 673 F N 1.429 121.358 119.950 -0.035 0.000 2.126 673 F HA -0.228 4.097 4.527 -0.338 0.000 0.299 673 F C 2.242 178.029 175.800 -0.021 0.000 1.096 673 F CA 1.693 59.661 58.000 -0.052 0.000 1.255 673 F CB -0.323 38.621 39.000 -0.092 0.000 0.997 673 F HN -0.089 nan 8.300 nan 0.000 0.479 674 L N -0.093 121.099 121.223 -0.052 0.000 2.217 674 L HA -0.194 3.944 4.340 -0.336 0.000 0.211 674 L C 2.156 178.961 176.870 -0.108 0.000 1.107 674 L CA 0.718 55.483 54.840 -0.125 0.000 0.783 674 L CB -0.703 41.370 42.059 0.022 0.000 0.919 674 L HN 0.155 nan 8.230 nan 0.000 0.442 675 N N -0.233 118.433 118.700 -0.058 0.000 2.120 675 N HA -0.147 4.391 4.740 -0.336 0.000 0.188 675 N C 1.877 177.349 175.510 -0.062 0.000 1.024 675 N CA 1.226 54.255 53.050 -0.036 0.000 0.852 675 N CB -0.375 38.105 38.487 -0.011 0.000 1.003 675 N HN 0.101 nan 8.380 nan 0.000 0.424 676 V N 1.993 121.844 119.914 -0.105 0.000 2.295 676 V HA -0.172 3.746 4.120 -0.336 0.000 0.246 676 V C 2.446 178.465 176.094 -0.125 0.000 1.049 676 V CA 1.201 63.434 62.300 -0.111 0.000 1.024 676 V CB -0.558 31.188 31.823 -0.128 0.000 0.648 676 V HN 0.243 nan 8.190 nan 0.000 0.447 677 L N -0.228 120.860 121.223 -0.227 0.000 2.046 677 L HA -0.207 3.931 4.340 -0.336 0.000 0.208 677 L C 2.609 179.471 176.870 -0.013 0.000 1.077 677 L CA 1.848 56.609 54.840 -0.132 0.000 0.747 677 L CB -0.778 41.141 42.059 -0.233 0.000 0.896 677 L HN 0.428 nan 8.230 nan 0.000 0.432 678 E N 0.418 120.598 120.200 -0.033 0.000 2.077 678 E HA -0.195 3.953 4.350 -0.336 0.000 0.193 678 E C 2.295 178.910 176.600 0.026 0.000 0.989 678 E CA 1.172 57.578 56.400 0.010 0.000 0.800 678 E CB -0.204 29.499 29.700 0.005 0.000 0.746 678 E HN 0.497 nan 8.360 nan 0.000 0.452 679 A N 1.718 124.545 122.820 0.011 0.000 1.930 679 A HA -0.117 4.002 4.320 -0.336 0.000 0.217 679 A C 2.250 179.863 177.584 0.049 0.000 1.175 679 A CA 1.182 53.232 52.037 0.022 0.000 0.627 679 A CB -0.677 18.327 19.000 0.006 0.000 0.815 679 A HN 0.411 nan 8.150 nan 0.000 0.443 680 I N -3.033 117.582 120.570 0.074 0.000 3.883 680 I HA 0.230 4.198 4.170 -0.336 0.000 0.326 680 I C 0.490 176.761 176.117 0.256 0.000 1.283 680 I CA -0.111 61.275 61.300 0.144 0.000 1.161 680 I CB -0.155 37.910 38.000 0.108 0.000 1.012 680 I HN 0.056 nan 8.210 nan 0.000 0.421 681 E N 4.089 124.399 120.200 0.182 0.000 2.493 681 E HA 0.166 4.314 4.350 -0.336 0.000 0.255 681 E C -2.081 174.547 176.600 0.046 0.000 0.999 681 E CA -1.532 54.933 56.400 0.109 0.000 0.934 681 E CB 0.124 29.866 29.700 0.070 0.000 0.940 681 E HN 0.265 nan 8.360 nan 0.000 0.473 682 P HA 0.115 nan 4.420 nan 0.000 0.267 682 P C -0.023 177.223 177.300 -0.090 0.000 1.200 682 P CA 0.054 63.116 63.100 -0.064 0.000 0.772 682 P CB 0.928 32.553 31.700 -0.125 0.000 0.855 683 G N 0.697 109.420 108.800 -0.128 0.000 2.509 683 G HA2 0.348 4.106 3.960 -0.336 0.000 0.269 683 G HA3 0.348 4.106 3.960 -0.336 0.000 0.269 683 G C -0.578 174.247 174.900 -0.124 0.000 1.416 683 G CA -0.636 44.406 45.100 -0.096 0.000 1.052 683 G HN 0.396 nan 8.290 nan 0.000 0.542 684 V N -0.173 119.698 119.914 -0.072 0.000 2.585 684 V HA 0.248 4.166 4.120 -0.336 0.000 0.296 684 V C 0.103 176.156 176.094 -0.067 0.000 1.035 684 V CA -0.054 62.224 62.300 -0.038 0.000 1.084 684 V CB 0.907 32.734 31.823 0.006 0.000 0.953 684 V HN 0.344 nan 8.190 nan 0.000 0.483 685 V N 4.615 124.505 119.914 -0.039 0.000 2.487 685 V HA 0.377 4.295 4.120 -0.336 0.000 0.298 685 V C -0.034 176.078 176.094 0.030 0.000 1.028 685 V CA -0.536 61.755 62.300 -0.014 0.000 0.860 685 V CB 1.638 33.459 31.823 -0.003 0.000 0.991 685 V HN 1.009 nan 8.190 nan 0.000 0.427 686 C N 2.899 122.223 119.300 0.039 0.000 2.365 686 C HA 0.681 4.939 4.460 -0.336 0.000 0.349 686 C C 1.712 176.729 174.990 0.045 0.000 1.191 686 C CA 0.107 59.146 59.018 0.034 0.000 2.114 686 C CB 1.348 29.107 27.740 0.031 0.000 2.367 686 C HN 1.025 nan 8.230 nan 0.000 0.530 687 A N 1.040 123.882 122.820 0.037 0.000 2.021 687 A HA 0.429 4.547 4.320 -0.336 0.000 0.216 687 A C 1.781 179.399 177.584 0.056 0.000 1.163 687 A CA 1.212 53.273 52.037 0.040 0.000 0.676 687 A CB -0.830 18.180 19.000 0.015 0.000 0.818 687 A HN 2.171 nan 8.150 nan 0.000 0.453 688 G N -1.384 107.454 108.800 0.062 0.000 2.136 688 G HA2 -0.279 3.479 3.960 -0.336 0.000 0.242 688 G HA3 -0.279 3.479 3.960 -0.336 0.000 0.242 688 G C 0.102 175.043 174.900 0.068 0.000 0.989 688 G CA 0.489 45.620 45.100 0.052 0.000 0.682 688 G HN 0.992 nan 8.290 nan 0.000 0.522 689 H N 0.895 119.956 119.070 -0.014 0.000 2.790 689 H HA 0.462 4.817 4.556 -0.336 0.000 0.358 689 H C 0.025 175.344 175.328 -0.015 0.000 1.103 689 H CA 0.394 56.430 56.048 -0.019 0.000 1.426 689 H CB 1.025 30.778 29.762 -0.016 0.000 1.424 689 H HN 0.099 nan 8.280 nan 0.000 0.599 690 D N 3.106 123.142 120.400 -0.607 0.000 2.441 690 D HA 0.029 4.467 4.640 -0.336 0.000 0.221 690 D C 0.053 176.063 176.300 -0.484 0.000 1.156 690 D CA -0.129 53.628 54.000 -0.406 0.000 0.896 690 D CB -0.033 40.595 40.800 -0.286 0.000 1.028 690 D HN 0.550 nan 8.370 nan 0.000 0.509 691 N N 3.005 121.581 118.700 -0.206 0.000 2.461 691 N HA -0.029 4.509 4.740 -0.336 0.000 0.188 691 N C 0.623 176.105 175.510 -0.047 0.000 1.134 691 N CA 0.101 53.115 53.050 -0.059 0.000 0.878 691 N CB 0.337 38.849 38.487 0.041 0.000 0.972 691 N HN 0.464 nan 8.380 nan 0.000 0.456 692 N N 0.567 119.223 118.700 -0.073 0.000 2.415 692 N HA -0.056 4.482 4.740 -0.336 0.000 0.176 692 N C 0.507 175.989 175.510 -0.046 0.000 1.042 692 N CA 0.339 53.362 53.050 -0.046 0.000 0.902 692 N CB 0.293 38.754 38.487 -0.044 0.000 0.986 692 N HN 0.239 nan 8.380 nan 0.000 0.447 693 Q N 1.698 121.452 119.800 -0.076 0.000 2.288 693 Q HA 0.290 4.428 4.340 -0.336 0.000 0.254 693 Q C -2.441 173.547 176.000 -0.020 0.000 0.932 693 Q CA -1.593 54.175 55.803 -0.059 0.000 0.902 693 Q CB 0.957 29.636 28.738 -0.098 0.000 1.203 693 Q HN -0.006 nan 8.270 nan 0.000 0.415 694 P HA 0.000 nan 4.420 nan 0.000 0.266 694 P C -1.131 176.211 177.300 0.070 0.000 1.195 694 P CA -0.077 63.049 63.100 0.043 0.000 0.768 694 P CB 0.507 32.230 31.700 0.040 0.000 0.838 695 D N 0.657 121.130 120.400 0.123 0.000 2.455 695 D HA 0.227 4.666 4.640 -0.336 0.000 0.241 695 D C 0.311 176.660 176.300 0.082 0.000 1.138 695 D CA 0.743 54.810 54.000 0.112 0.000 0.877 695 D CB 0.116 40.997 40.800 0.136 0.000 1.187 695 D HN 0.309 nan 8.370 nan 0.000 0.451 696 S N 1.092 116.822 115.700 0.051 0.000 2.541 696 S HA 0.304 4.573 4.470 -0.336 0.000 0.271 696 S C 0.419 175.055 174.600 0.059 0.000 1.133 696 S CA -0.925 57.314 58.200 0.066 0.000 0.876 696 S CB 0.918 64.157 63.200 0.066 0.000 1.105 696 S HN 0.272 nan 8.310 nan 0.000 0.470 697 F N 2.854 122.786 119.950 -0.031 0.000 2.069 697 F HA 0.012 4.337 4.527 -0.338 0.000 0.298 697 F C 2.468 178.260 175.800 -0.013 0.000 1.113 697 F CA 2.470 60.453 58.000 -0.028 0.000 1.214 697 F CB -0.942 38.049 39.000 -0.015 0.000 0.978 697 F HN 0.855 nan 8.300 nan 0.000 0.474 698 A N 0.479 123.284 122.820 -0.025 0.000 1.892 698 A HA -0.150 3.968 4.320 -0.336 0.000 0.218 698 A C 2.425 179.906 177.584 -0.172 0.000 1.188 698 A CA 2.340 54.301 52.037 -0.128 0.000 0.631 698 A CB -1.682 17.336 19.000 0.031 0.000 0.822 698 A HN 0.588 nan 8.150 nan 0.000 0.447 699 A N -0.556 122.220 122.820 -0.074 0.000 1.898 699 A HA 0.027 4.146 4.320 -0.336 0.000 0.216 699 A C 2.192 179.768 177.584 -0.013 0.000 1.181 699 A CA 1.394 53.427 52.037 -0.007 0.000 0.620 699 A CB -0.577 18.462 19.000 0.065 0.000 0.819 699 A HN 0.466 nan 8.150 nan 0.000 0.442 700 L N -0.637 120.523 121.223 -0.105 0.000 2.046 700 L HA -0.160 3.978 4.340 -0.336 0.000 0.208 700 L C 2.514 179.227 176.870 -0.260 0.000 1.077 700 L CA 0.733 55.442 54.840 -0.218 0.000 0.747 700 L CB -0.410 41.495 42.059 -0.257 0.000 0.896 700 L HN 0.313 nan 8.230 nan 0.000 0.432 701 L N -0.744 120.243 121.223 -0.392 0.000 2.093 701 L HA -0.147 3.992 4.340 -0.336 0.000 0.208 701 L C 2.648 179.317 176.870 -0.335 0.000 1.085 701 L CA 1.559 56.150 54.840 -0.414 0.000 0.755 701 L CB -0.935 40.725 42.059 -0.665 0.000 0.904 701 L HN 0.230 nan 8.230 nan 0.000 0.435 702 S N -0.610 114.924 115.700 -0.276 0.000 2.399 702 S HA -0.121 4.147 4.470 -0.336 0.000 0.231 702 S C 2.118 176.638 174.600 -0.134 0.000 1.022 702 S CA 1.289 59.365 58.200 -0.206 0.000 0.983 702 S CB 0.078 63.200 63.200 -0.130 0.000 0.803 702 S HN 0.413 nan 8.310 nan 0.000 0.480 703 S N 1.424 117.063 115.700 -0.102 0.000 2.395 703 S HA 0.164 4.433 4.470 -0.336 0.000 0.225 703 S C 1.765 176.285 174.600 -0.132 0.000 1.027 703 S CA 0.505 58.667 58.200 -0.064 0.000 0.965 703 S CB -0.261 62.920 63.200 -0.032 0.000 0.812 703 S HN 0.351 nan 8.310 nan 0.000 0.482 704 L N 1.778 122.876 121.223 -0.208 0.000 2.017 704 L HA -0.149 3.989 4.340 -0.336 0.000 0.208 704 L C 2.203 178.985 176.870 -0.147 0.000 1.073 704 L CA 0.948 55.641 54.840 -0.245 0.000 0.745 704 L CB -0.671 41.205 42.059 -0.304 0.000 0.894 704 L HN 0.257 nan 8.230 nan 0.000 0.432 705 N N -0.084 118.520 118.700 -0.161 0.000 2.084 705 N HA -0.231 4.307 4.740 -0.336 0.000 0.190 705 N C 1.794 177.301 175.510 -0.004 0.000 1.030 705 N CA 1.370 54.355 53.050 -0.109 0.000 0.849 705 N CB -0.287 38.043 38.487 -0.262 0.000 1.012 705 N HN 0.274 nan 8.380 nan 0.000 0.423 706 E N 0.931 121.117 120.200 -0.023 0.000 2.077 706 E HA -0.114 4.034 4.350 -0.336 0.000 0.193 706 E C 1.881 178.517 176.600 0.060 0.000 0.989 706 E CA 0.636 57.052 56.400 0.026 0.000 0.800 706 E CB -0.493 29.213 29.700 0.011 0.000 0.746 706 E HN 0.227 nan 8.360 nan 0.000 0.452 707 L N 0.132 121.375 121.223 0.033 0.000 2.046 707 L HA 0.031 4.169 4.340 -0.336 0.000 0.208 707 L C 2.219 179.168 176.870 0.131 0.000 1.077 707 L CA 2.477 57.353 54.840 0.060 0.000 0.747 707 L CB -1.161 40.901 42.059 0.004 0.000 0.896 707 L HN 0.253 nan 8.230 nan 0.000 0.432 708 G N -1.152 107.728 108.800 0.134 0.000 2.446 708 G HA2 -0.364 3.394 3.960 -0.336 0.000 0.217 708 G HA3 -0.364 3.394 3.960 -0.336 0.000 0.217 708 G C 1.526 176.730 174.900 0.506 0.000 1.168 708 G CA 0.919 46.183 45.100 0.273 0.000 0.771 708 G HN 0.523 nan 8.290 nan 0.000 0.551 709 E N 0.083 120.504 120.200 0.369 0.000 2.077 709 E HA -0.069 4.080 4.350 -0.336 0.000 0.193 709 E C 2.699 179.389 176.600 0.150 0.000 0.989 709 E CA 0.731 57.299 56.400 0.281 0.000 0.800 709 E CB -0.041 29.773 29.700 0.189 0.000 0.746 709 E HN 0.400 nan 8.360 nan 0.000 0.452 710 R N -0.067 120.522 120.500 0.148 0.000 2.075 710 R HA -0.117 4.021 4.340 -0.336 0.000 0.232 710 R C 2.518 178.935 176.300 0.195 0.000 1.126 710 R CA 1.558 57.736 56.100 0.130 0.000 0.963 710 R CB -0.207 30.176 30.300 0.139 0.000 0.858 710 R HN 0.320 nan 8.270 nan 0.000 0.435 711 Q N 0.417 120.359 119.800 0.237 0.000 2.167 711 Q HA -0.132 4.006 4.340 -0.336 0.000 0.202 711 Q C 2.141 178.244 176.000 0.171 0.000 0.970 711 Q CA 0.879 56.839 55.803 0.262 0.000 0.855 711 Q CB -0.103 28.787 28.738 0.255 0.000 0.911 711 Q HN 0.174 nan 8.270 nan 0.000 0.438 712 L N 0.308 121.579 121.223 0.080 0.000 2.083 712 L HA -0.150 3.988 4.340 -0.336 0.000 0.209 712 L C 2.070 178.807 176.870 -0.221 0.000 1.083 712 L CA 1.295 55.960 54.840 -0.292 0.000 0.752 712 L CB -0.386 41.201 42.059 -0.788 0.000 0.899 712 L HN -0.039 nan 8.230 nan 0.000 0.433 713 V N -0.311 119.500 119.914 -0.172 0.000 2.392 713 V HA -0.329 3.589 4.120 -0.336 0.000 0.249 713 V C 2.533 178.468 176.094 -0.264 0.000 1.059 713 V CA 2.056 64.211 62.300 -0.241 0.000 1.051 713 V CB -0.954 30.684 31.823 -0.309 0.000 0.658 713 V HN 0.589 nan 8.190 nan 0.000 0.455 714 H N -1.111 117.951 119.070 -0.013 0.000 2.436 714 H HA 0.047 4.401 4.556 -0.336 0.000 0.294 714 H C 2.362 177.716 175.328 0.044 0.000 1.048 714 H CA 1.444 57.502 56.048 0.016 0.000 1.353 714 H CB -0.054 29.715 29.762 0.011 0.000 1.414 714 H HN 0.326 nan 8.280 nan 0.000 0.536 715 V N 0.831 120.805 119.914 0.101 0.000 2.407 715 V HA -0.184 3.734 4.120 -0.336 0.000 0.248 715 V C 2.705 178.889 176.094 0.150 0.000 1.055 715 V CA 1.023 63.396 62.300 0.123 0.000 1.049 715 V CB -0.513 31.323 31.823 0.022 0.000 0.662 715 V HN 0.153 nan 8.190 nan 0.000 0.455 716 V N -0.148 119.766 119.914 0.000 0.000 2.270 716 V HA -0.270 3.649 4.120 -0.336 0.000 0.245 716 V C 2.418 178.499 176.094 -0.021 0.000 1.043 716 V CA 2.103 64.377 62.300 -0.042 0.000 1.014 716 V CB -0.699 31.074 31.823 -0.083 0.000 0.645 716 V HN 0.513 nan 8.190 nan 0.000 0.447 717 K N -1.078 119.332 120.400 0.017 0.000 2.063 717 K HA -0.262 3.856 4.320 -0.336 0.000 0.208 717 K C 1.945 178.584 176.600 0.064 0.000 1.048 717 K CA 2.137 58.444 56.287 0.034 0.000 0.928 717 K CB -0.354 32.179 32.500 0.054 0.000 0.713 717 K HN 0.657 nan 8.250 nan 0.000 0.442 718 W N 1.561 122.814 121.300 -0.080 0.000 2.354 718 W HA -0.203 4.255 4.660 -0.336 0.000 0.315 718 W C 2.180 178.582 176.519 -0.195 0.000 1.206 718 W CA 2.011 59.299 57.345 -0.096 0.000 1.290 718 W CB -0.509 28.908 29.460 -0.073 0.000 1.152 718 W HN 0.047 nan 8.180 nan 0.000 0.489 719 A N 0.884 123.463 122.820 -0.401 0.000 1.908 719 A HA -0.242 3.876 4.320 -0.336 0.000 0.218 719 A C 1.962 178.896 177.584 -1.083 0.000 1.181 719 A CA 2.126 53.512 52.037 -1.085 0.000 0.627 719 A CB -0.808 17.642 19.000 -0.918 0.000 0.818 719 A HN 0.440 nan 8.150 nan 0.000 0.445 720 K N -0.601 119.500 120.400 -0.497 0.000 2.362 720 K HA 0.064 4.182 4.320 -0.336 0.000 0.200 720 K C 1.567 178.131 176.600 -0.060 0.000 1.046 720 K CA 0.820 57.040 56.287 -0.112 0.000 0.952 720 K CB -0.139 32.373 32.500 0.020 0.000 0.753 720 K HN 0.445 nan 8.250 nan 0.000 0.466 721 A N 0.738 123.456 122.820 -0.169 0.000 2.387 721 A HA 0.112 4.230 4.320 -0.336 0.000 0.234 721 A C 0.274 177.772 177.584 -0.144 0.000 1.253 721 A CA -0.286 51.688 52.037 -0.105 0.000 0.894 721 A CB 0.136 19.092 19.000 -0.073 0.000 0.963 721 A HN 0.060 nan 8.150 nan 0.000 0.508 722 L N 1.115 122.191 121.223 -0.245 0.000 2.380 722 L HA 0.358 4.496 4.340 -0.336 0.000 0.273 722 L C -2.409 174.524 176.870 0.105 0.000 1.138 722 L CA -2.047 52.693 54.840 -0.167 0.000 0.832 722 L CB 0.432 42.270 42.059 -0.368 0.000 1.124 722 L HN -0.026 nan 8.230 nan 0.000 0.454 723 P HA 0.182 nan 4.420 nan 0.000 0.263 723 P C 0.621 178.074 177.300 0.254 0.000 1.195 723 P CA 0.967 64.183 63.100 0.194 0.000 0.762 723 P CB 0.501 32.330 31.700 0.216 0.000 0.799 724 G N 2.957 111.842 108.800 0.141 0.000 2.234 724 G HA2 -0.396 3.362 3.960 -0.336 0.000 0.260 724 G HA3 -0.396 3.362 3.960 -0.336 0.000 0.260 724 G C 0.911 175.862 174.900 0.086 0.000 0.987 724 G CA 0.231 45.380 45.100 0.081 0.000 0.625 724 G HN 0.492 nan 8.290 nan 0.000 0.532 725 F N 2.050 122.024 119.950 0.039 0.000 2.154 725 F HA -0.027 4.298 4.527 -0.336 0.000 0.301 725 F C 2.593 178.397 175.800 0.006 0.000 1.087 725 F CA 2.196 60.227 58.000 0.052 0.000 1.274 725 F CB 0.012 39.037 39.000 0.043 0.000 1.009 725 F HN 0.137 nan 8.300 nan 0.000 0.485 726 R N 0.566 121.069 120.500 0.006 0.000 2.237 726 R HA -0.117 4.021 4.340 -0.336 0.000 0.219 726 R C 1.714 177.890 176.300 -0.207 0.000 1.080 726 R CA 1.136 57.177 56.100 -0.098 0.000 0.995 726 R CB -1.454 28.829 30.300 -0.027 0.000 0.875 726 R HN 0.525 nan 8.270 nan 0.000 0.462 727 N N 0.295 118.851 118.700 -0.240 0.000 2.166 727 N HA -0.071 4.467 4.740 -0.336 0.000 0.186 727 N C 0.356 175.633 175.510 -0.387 0.000 1.019 727 N CA 0.199 53.017 53.050 -0.388 0.000 0.856 727 N CB -0.020 38.217 38.487 -0.417 0.000 0.993 727 N HN 0.053 nan 8.380 nan 0.000 0.426 728 L N 1.380 122.439 121.223 -0.274 0.000 2.499 728 L HA -0.063 4.075 4.340 -0.336 0.000 0.281 728 L C 1.076 177.908 176.870 -0.063 0.000 1.234 728 L CA -0.075 54.694 54.840 -0.118 0.000 0.839 728 L CB 0.102 42.029 42.059 -0.221 0.000 1.104 728 L HN 0.405 nan 8.230 nan 0.000 0.500 729 H N 1.445 120.518 119.070 0.006 0.000 2.871 729 H HA 0.003 4.357 4.556 -0.337 0.000 0.355 729 H C 0.883 176.183 175.328 -0.046 0.000 1.092 729 H CA -0.169 55.885 56.048 0.010 0.000 1.420 729 H CB 1.358 31.155 29.762 0.058 0.000 1.400 729 H HN 0.419 nan 8.280 nan 0.000 0.604 730 V N 4.054 123.898 119.914 -0.117 0.000 2.370 730 V HA -0.293 3.625 4.120 -0.336 0.000 0.252 730 V C 1.846 178.040 176.094 0.167 0.000 1.068 730 V CA 2.238 64.540 62.300 0.003 0.000 1.061 730 V CB -0.347 31.428 31.823 -0.080 0.000 0.656 730 V HN 0.695 nan 8.190 nan 0.000 0.455 731 D N -0.241 120.413 120.400 0.424 0.000 2.194 731 D HA -0.094 4.344 4.640 -0.336 0.000 0.204 731 D C 1.894 178.236 176.300 0.071 0.000 0.964 731 D CA 1.034 55.132 54.000 0.163 0.000 0.846 731 D CB -0.288 40.540 40.800 0.046 0.000 0.962 731 D HN 0.442 nan 8.370 nan 0.000 0.490 732 D N 0.602 121.061 120.400 0.098 0.000 2.183 732 D HA -0.086 4.352 4.640 -0.336 0.000 0.203 732 D C 2.029 178.365 176.300 0.059 0.000 0.969 732 D CA 0.539 54.576 54.000 0.061 0.000 0.842 732 D CB -0.119 40.741 40.800 0.099 0.000 0.957 732 D HN 0.339 nan 8.370 nan 0.000 0.484 733 Q N -0.097 119.710 119.800 0.011 0.000 2.050 733 Q HA -0.116 4.022 4.340 -0.336 0.000 0.202 733 Q C 2.176 178.290 176.000 0.191 0.000 0.980 733 Q CA 0.939 56.755 55.803 0.021 0.000 0.840 733 Q CB -0.145 28.539 28.738 -0.090 0.000 0.898 733 Q HN 0.230 nan 8.270 nan 0.000 0.424 734 M N 0.477 120.125 119.600 0.081 0.000 2.175 734 M HA -0.079 4.199 4.480 -0.336 0.000 0.264 734 M C 2.019 178.270 176.300 -0.082 0.000 1.063 734 M CA 1.764 57.076 55.300 0.020 0.000 1.119 734 M CB -0.456 32.142 32.600 -0.003 0.000 1.377 734 M HN 0.194 nan 8.290 nan 0.000 0.415 735 A N -0.009 122.725 122.820 -0.142 0.000 1.877 735 A HA -0.101 4.017 4.320 -0.336 0.000 0.216 735 A C 2.172 179.431 177.584 -0.541 0.000 1.186 735 A CA 1.956 53.727 52.037 -0.443 0.000 0.620 735 A CB -1.159 17.669 19.000 -0.288 0.000 0.822 735 A HN 0.381 nan 8.150 nan 0.000 0.443 736 V N 0.274 120.141 119.914 -0.079 0.000 2.343 736 V HA -0.273 3.645 4.120 -0.336 0.000 0.247 736 V C 2.425 178.590 176.094 0.119 0.000 1.051 736 V CA 2.039 64.425 62.300 0.144 0.000 1.036 736 V CB -0.666 31.351 31.823 0.324 0.000 0.654 736 V HN 0.563 nan 8.190 nan 0.000 0.451 737 I N -0.431 120.195 120.570 0.093 0.000 2.179 737 I HA -0.292 3.676 4.170 -0.336 0.000 0.242 737 I C 2.678 178.837 176.117 0.070 0.000 1.088 737 I CA 1.595 62.938 61.300 0.071 0.000 1.357 737 I CB -0.396 37.624 38.000 0.033 0.000 1.051 737 I HN 0.373 nan 8.210 nan 0.000 0.409 738 Q N -0.260 119.527 119.800 -0.021 0.000 2.119 738 Q HA -0.207 3.931 4.340 -0.336 0.000 0.201 738 Q C 2.209 178.349 176.000 0.235 0.000 0.972 738 Q CA 1.556 57.400 55.803 0.068 0.000 0.847 738 Q CB -0.196 28.501 28.738 -0.068 0.000 0.903 738 Q HN 0.489 nan 8.270 nan 0.000 0.433 739 Y N 0.404 120.815 120.300 0.186 0.000 2.163 739 Y HA -0.100 4.248 4.550 -0.337 0.000 0.288 739 Y C 2.561 178.591 175.900 0.217 0.000 1.136 739 Y CA 0.829 59.024 58.100 0.159 0.000 1.147 739 Y CB -0.544 37.965 38.460 0.083 0.000 0.987 739 Y HN -0.017 nan 8.280 nan 0.000 0.509 740 S N -0.810 115.100 115.700 0.350 0.000 2.481 740 S HA -0.147 4.121 4.470 -0.336 0.000 0.231 740 S C 1.575 176.357 174.600 0.304 0.000 0.996 740 S CA 0.432 58.788 58.200 0.260 0.000 0.942 740 S CB -0.508 62.792 63.200 0.166 0.000 0.768 740 S HN 0.592 nan 8.310 nan 0.000 0.520 741 W N 2.847 124.226 121.300 0.131 0.000 2.283 741 W HA -0.340 4.118 4.660 -0.336 0.000 0.335 741 W C 2.025 178.599 176.519 0.092 0.000 1.313 741 W CA 2.166 59.575 57.345 0.108 0.000 1.263 741 W CB -1.269 28.266 29.460 0.124 0.000 1.141 741 W HN 0.331 nan 8.180 nan 0.000 0.468 742 M N 1.172 120.821 119.600 0.082 0.000 2.065 742 M HA -0.038 4.240 4.480 -0.336 0.000 0.259 742 M C 2.342 178.617 176.300 -0.042 0.000 1.069 742 M CA 2.972 58.172 55.300 -0.167 0.000 1.110 742 M CB -1.552 30.817 32.600 -0.386 0.000 1.328 742 M HN 0.080 nan 8.290 nan 0.000 0.405 743 G N -0.064 108.746 108.800 0.016 0.000 2.469 743 G HA2 -0.212 3.546 3.960 -0.336 0.000 0.219 743 G HA3 -0.212 3.546 3.960 -0.336 0.000 0.219 743 G C 1.540 176.495 174.900 0.090 0.000 1.150 743 G CA 1.324 46.447 45.100 0.038 0.000 0.763 743 G HN 0.518 nan 8.290 nan 0.000 0.561 744 L N -0.246 121.039 121.223 0.103 0.000 2.042 744 L HA -0.089 4.049 4.340 -0.336 0.000 0.210 744 L C 3.144 180.087 176.870 0.120 0.000 1.076 744 L CA 1.199 56.093 54.840 0.089 0.000 0.749 744 L CB -0.330 41.757 42.059 0.046 0.000 0.893 744 L HN 0.242 nan 8.230 nan 0.000 0.432 745 M N -1.209 118.466 119.600 0.124 0.000 2.175 745 M HA -0.176 4.102 4.480 -0.336 0.000 0.264 745 M C 2.342 178.700 176.300 0.095 0.000 1.063 745 M CA 1.287 56.652 55.300 0.109 0.000 1.119 745 M CB -0.392 32.268 32.600 0.100 0.000 1.377 745 M HN 0.088 nan 8.290 nan 0.000 0.415 746 V N 0.139 120.108 119.914 0.092 0.000 2.255 746 V HA -0.285 3.633 4.120 -0.336 0.000 0.247 746 V C 2.167 178.378 176.094 0.195 0.000 1.051 746 V CA 2.044 64.397 62.300 0.088 0.000 1.018 746 V CB -0.743 31.125 31.823 0.074 0.000 0.641 746 V HN 0.326 nan 8.190 nan 0.000 0.445 747 F N 1.205 121.223 119.950 0.112 0.000 2.102 747 F HA -0.170 4.154 4.527 -0.340 0.000 0.298 747 F C 2.292 178.300 175.800 0.346 0.000 1.105 747 F CA 1.479 59.631 58.000 0.252 0.000 1.239 747 F CB -0.679 38.434 39.000 0.188 0.000 0.991 747 F HN 0.080 nan 8.300 nan 0.000 0.474 748 A N -0.009 122.987 122.820 0.293 0.000 1.969 748 A HA -0.193 3.925 4.320 -0.336 0.000 0.218 748 A C 2.307 179.926 177.584 0.058 0.000 1.169 748 A CA 1.639 53.802 52.037 0.211 0.000 0.635 748 A CB -0.784 18.301 19.000 0.142 0.000 0.810 748 A HN 0.476 nan 8.150 nan 0.000 0.445 749 M N 0.031 119.648 119.600 0.028 0.000 2.200 749 M HA -0.069 4.209 4.480 -0.336 0.000 0.265 749 M C 2.017 178.260 176.300 -0.096 0.000 1.066 749 M CA 1.730 56.983 55.300 -0.077 0.000 1.127 749 M CB -1.182 31.300 32.600 -0.196 0.000 1.379 749 M HN 0.392 nan 8.290 nan 0.000 0.420 750 G N -0.285 108.521 108.800 0.009 0.000 2.402 750 G HA2 -0.274 3.484 3.960 -0.336 0.000 0.216 750 G HA3 -0.274 3.484 3.960 -0.336 0.000 0.216 750 G C 1.436 176.361 174.900 0.041 0.000 1.162 750 G CA 0.556 45.732 45.100 0.127 0.000 0.777 750 G HN 0.693 nan 8.290 nan 0.000 0.539 751 W N 1.680 122.609 121.300 -0.618 0.000 2.381 751 W HA -0.008 4.448 4.660 -0.341 0.000 0.301 751 W C 2.419 178.544 176.519 -0.656 0.000 1.205 751 W CA 0.990 57.612 57.345 -1.206 0.000 1.285 751 W CB -0.104 28.176 29.460 -1.967 0.000 1.133 751 W HN 0.162 nan 8.180 nan 0.000 0.521 752 R N 0.261 120.536 120.500 -0.376 0.000 2.096 752 R HA -0.118 4.020 4.340 -0.336 0.000 0.235 752 R C 2.518 178.548 176.300 -0.450 0.000 1.127 752 R CA 1.856 57.702 56.100 -0.423 0.000 0.968 752 R CB -0.687 29.501 30.300 -0.187 0.000 0.861 752 R HN 0.032 nan 8.270 nan 0.000 0.440 753 S N 0.712 116.261 115.700 -0.253 0.000 2.368 753 S HA -0.150 4.118 4.470 -0.336 0.000 0.225 753 S C 1.476 175.935 174.600 -0.234 0.000 1.030 753 S CA 1.213 59.308 58.200 -0.176 0.000 0.999 753 S CB -0.287 62.846 63.200 -0.111 0.000 0.844 753 S HN 0.282 nan 8.310 nan 0.000 0.459 754 F N 2.970 122.684 119.950 -0.393 0.000 2.084 754 F HA -0.152 4.178 4.527 -0.328 0.000 0.296 754 F C 2.717 178.195 175.800 -0.537 0.000 1.111 754 F CA 2.033 59.777 58.000 -0.428 0.000 1.224 754 F CB -1.328 37.417 39.000 -0.425 0.000 0.991 754 F HN 0.300 nan 8.300 nan 0.000 0.471 755 T N -1.125 112.753 114.554 -1.127 0.000 2.777 755 T HA -0.151 3.997 4.350 -0.336 0.000 0.266 755 T C 1.812 176.037 174.700 -0.792 0.000 1.040 755 T CA 1.506 62.918 62.100 -1.148 0.000 1.141 755 T CB -0.665 67.538 68.868 -1.108 0.000 0.868 755 T HN 0.251 nan 8.240 nan 0.000 0.444 756 N N 1.705 119.980 118.700 -0.708 0.000 2.109 756 N HA 0.003 4.541 4.740 -0.336 0.000 0.188 756 N C 1.652 176.915 175.510 -0.412 0.000 1.034 756 N CA 1.783 54.463 53.050 -0.616 0.000 0.846 756 N CB -0.242 37.644 38.487 -1.002 0.000 1.010 756 N HN 0.585 nan 8.380 nan 0.000 0.425 757 V N -1.950 117.763 119.914 -0.334 0.000 3.070 757 V HA 0.336 4.254 4.120 -0.336 0.000 0.345 757 V C 0.306 176.285 176.094 -0.192 0.000 1.403 757 V CA -0.495 61.692 62.300 -0.188 0.000 1.155 757 V CB -0.591 31.201 31.823 -0.051 0.000 1.140 757 V HN 0.154 nan 8.190 nan 0.000 0.505 758 N N 1.983 120.494 118.700 -0.315 0.000 2.716 758 N HA -0.298 4.241 4.740 -0.336 0.000 0.250 758 N C 0.599 176.054 175.510 -0.092 0.000 1.033 758 N CA 1.030 53.925 53.050 -0.259 0.000 0.727 758 N CB -1.395 36.973 38.487 -0.199 0.000 0.950 758 N HN 0.955 nan 8.380 nan 0.000 0.541 759 S N -2.883 112.767 115.700 -0.083 0.000 3.261 759 S HA -0.322 3.946 4.470 -0.336 0.000 0.287 759 S C 1.121 175.697 174.600 -0.041 0.000 1.281 759 S CA 1.221 59.388 58.200 -0.056 0.000 1.053 759 S CB -1.194 61.961 63.200 -0.075 0.000 1.251 759 S HN 0.809 nan 8.310 nan 0.000 0.659 760 R N 0.074 120.555 120.500 -0.031 0.000 2.148 760 R HA 0.234 4.372 4.340 -0.336 0.000 0.223 760 R C 0.615 176.932 176.300 0.028 0.000 1.088 760 R CA 1.141 57.241 56.100 0.001 0.000 0.985 760 R CB 0.095 30.394 30.300 -0.001 0.000 0.880 760 R HN 0.571 nan 8.270 nan 0.000 0.451 761 M N -0.266 119.352 119.600 0.030 0.000 2.622 761 M HA 0.299 4.577 4.480 -0.336 0.000 0.276 761 M C -1.359 174.960 176.300 0.033 0.000 1.265 761 M CA -0.897 54.444 55.300 0.069 0.000 0.850 761 M CB 2.658 35.323 32.600 0.108 0.000 1.720 761 M HN -0.169 nan 8.290 nan 0.000 0.465 762 L N 1.564 122.803 121.223 0.027 0.000 2.278 762 L HA 0.263 4.401 4.340 -0.336 0.000 0.287 762 L C -0.992 175.790 176.870 -0.146 0.000 1.072 762 L CA -0.306 54.428 54.840 -0.177 0.000 0.819 762 L CB 0.215 42.036 42.059 -0.397 0.000 1.176 762 L HN 0.581 nan 8.230 nan 0.000 0.435 763 Y N 3.784 123.922 120.300 -0.270 0.000 2.667 763 Y HA 0.129 4.476 4.550 -0.337 0.000 0.340 763 Y C 0.843 176.628 175.900 -0.192 0.000 1.303 763 Y CA -0.033 57.969 58.100 -0.163 0.000 1.769 763 Y CB -0.185 38.181 38.460 -0.156 0.000 1.804 763 Y HN 0.495 nan 8.280 nan 0.000 0.451 764 F N 1.871 121.704 119.950 -0.194 0.000 2.134 764 F HA 0.013 4.340 4.527 -0.333 0.000 0.299 764 F C 1.449 177.152 175.800 -0.161 0.000 1.097 764 F CA 1.183 59.063 58.000 -0.200 0.000 1.264 764 F CB -0.057 38.745 39.000 -0.330 0.000 1.001 764 F HN 0.385 nan 8.300 nan 0.000 0.479 765 A N -1.935 120.818 122.820 -0.111 0.000 2.601 765 A HA 0.467 4.585 4.320 -0.336 0.000 0.291 765 A C -2.170 175.118 177.584 -0.493 0.000 1.075 765 A CA -1.030 50.904 52.037 -0.172 0.000 0.671 765 A CB 0.207 19.184 19.000 -0.040 0.000 1.277 765 A HN -0.167 nan 8.150 nan 0.000 0.417 766 P HA -0.128 nan 4.420 nan 0.000 0.217 766 P C 0.354 177.539 177.300 -0.192 0.000 1.148 766 P CA 1.935 64.861 63.100 -0.291 0.000 0.828 766 P CB 0.093 31.795 31.700 0.002 0.000 0.783 767 D N -1.694 118.647 120.400 -0.098 0.000 2.388 767 D HA 0.116 4.554 4.640 -0.336 0.000 0.221 767 D C 0.072 176.387 176.300 0.025 0.000 1.133 767 D CA -0.158 53.835 54.000 -0.011 0.000 0.831 767 D CB -0.302 40.518 40.800 0.032 0.000 0.962 767 D HN 0.092 nan 8.370 nan 0.000 0.502 768 L N 0.758 121.956 121.223 -0.043 0.000 2.420 768 L HA 0.277 4.415 4.340 -0.336 0.000 0.260 768 L C -1.693 175.244 176.870 0.113 0.000 1.508 768 L CA -0.610 54.245 54.840 0.024 0.000 0.835 768 L CB 1.418 43.457 42.059 -0.034 0.000 1.018 768 L HN -0.194 nan 8.230 nan 0.000 0.520 769 V N 2.924 122.918 119.914 0.133 0.000 2.370 769 V HA 0.466 4.384 4.120 -0.336 0.000 0.283 769 V C -0.238 176.112 176.094 0.428 0.000 1.023 769 V CA -0.377 62.032 62.300 0.182 0.000 0.857 769 V CB 1.249 33.092 31.823 0.033 0.000 0.985 769 V HN 0.266 nan 8.190 nan 0.000 0.443 770 F N 4.847 124.891 119.950 0.155 0.000 2.411 770 F HA 0.477 4.802 4.527 -0.338 0.000 0.350 770 F C 0.637 176.510 175.800 0.122 0.000 1.114 770 F CA -1.304 56.789 58.000 0.155 0.000 1.135 770 F CB 1.144 40.306 39.000 0.270 0.000 1.120 770 F HN 0.672 nan 8.300 nan 0.000 0.495 771 N N 1.304 120.143 118.700 0.231 0.000 2.604 771 N HA 0.215 4.753 4.740 -0.336 0.000 0.297 771 N C 0.620 176.261 175.510 0.220 0.000 1.266 771 N CA -0.635 52.529 53.050 0.190 0.000 0.961 771 N CB 0.412 38.988 38.487 0.148 0.000 1.166 771 N HN 0.453 nan 8.380 nan 0.000 0.601 772 E N -1.066 119.270 120.200 0.227 0.000 2.118 772 E HA -0.234 3.914 4.350 -0.336 0.000 0.195 772 E C 1.140 177.913 176.600 0.289 0.000 0.992 772 E CA 1.145 57.729 56.400 0.306 0.000 0.804 772 E CB -0.365 29.511 29.700 0.294 0.000 0.741 772 E HN 0.614 nan 8.360 nan 0.000 0.458 773 Y N 1.670 122.024 120.300 0.091 0.000 2.165 773 Y HA -0.224 4.123 4.550 -0.338 0.000 0.286 773 Y C 2.485 178.406 175.900 0.034 0.000 1.155 773 Y CA 1.854 59.977 58.100 0.039 0.000 1.164 773 Y CB -0.129 38.327 38.460 -0.007 0.000 0.978 773 Y HN -0.156 nan 8.280 nan 0.000 0.513 774 R N -0.435 120.008 120.500 -0.095 0.000 2.092 774 R HA -0.113 4.025 4.340 -0.336 0.000 0.231 774 R C 2.342 178.438 176.300 -0.341 0.000 1.119 774 R CA 1.724 57.553 56.100 -0.451 0.000 0.970 774 R CB -0.256 29.593 30.300 -0.753 0.000 0.864 774 R HN 0.403 nan 8.270 nan 0.000 0.440 775 M N -0.844 118.799 119.600 0.071 0.000 2.108 775 M HA -0.226 4.052 4.480 -0.336 0.000 0.261 775 M C 2.246 178.737 176.300 0.318 0.000 1.066 775 M CA 1.630 57.134 55.300 0.341 0.000 1.107 775 M CB -0.491 32.347 32.600 0.397 0.000 1.356 775 M HN 0.320 nan 8.290 nan 0.000 0.406 776 H N 0.498 119.663 119.070 0.159 0.000 2.363 776 H HA -0.083 4.270 4.556 -0.338 0.000 0.301 776 H C 1.877 177.165 175.328 -0.066 0.000 1.074 776 H CA 1.509 57.573 56.048 0.028 0.000 1.354 776 H CB 0.043 29.733 29.762 -0.121 0.000 1.397 776 H HN 0.286 nan 8.280 nan 0.000 0.516 777 K N 0.674 121.024 120.400 -0.084 0.000 2.288 777 K HA -0.066 4.052 4.320 -0.336 0.000 0.201 777 K C 2.271 178.897 176.600 0.044 0.000 1.048 777 K CA 0.990 57.208 56.287 -0.115 0.000 0.956 777 K CB 0.117 32.430 32.500 -0.312 0.000 0.746 777 K HN 0.307 nan 8.250 nan 0.000 0.461 778 S N 0.220 115.938 115.700 0.030 0.000 2.481 778 S HA -0.050 4.218 4.470 -0.336 0.000 0.231 778 S C 0.552 175.343 174.600 0.319 0.000 0.996 778 S CA 0.419 58.716 58.200 0.162 0.000 0.942 778 S CB -0.225 63.077 63.200 0.169 0.000 0.768 778 S HN 0.391 nan 8.310 nan 0.000 0.520 779 R N -0.917 119.672 120.500 0.149 0.000 3.872 779 R HA -0.119 4.019 4.340 -0.336 0.000 0.341 779 R C -0.413 175.913 176.300 0.043 0.000 1.172 779 R CA 1.353 57.523 56.100 0.117 0.000 0.901 779 R CB -2.445 27.999 30.300 0.240 0.000 1.422 779 R HN 0.517 nan 8.270 nan 0.000 0.523 780 M N -0.966 118.583 119.600 -0.085 0.000 2.911 780 M HA 0.159 4.437 4.480 -0.336 0.000 0.381 780 M C 0.773 177.053 176.300 -0.033 0.000 1.287 780 M CA -0.248 54.888 55.300 -0.272 0.000 0.858 780 M CB 0.400 32.690 32.600 -0.517 0.000 1.385 780 M HN 0.179 nan 8.290 nan 0.000 0.504 781 Y N 1.454 121.731 120.300 -0.039 0.000 2.097 781 Y HA -0.331 4.017 4.550 -0.336 0.000 0.282 781 Y C 2.572 178.491 175.900 0.032 0.000 1.152 781 Y CA 2.658 60.775 58.100 0.027 0.000 1.136 781 Y CB 0.121 38.606 38.460 0.042 0.000 0.975 781 Y HN 0.472 nan 8.280 nan 0.000 0.498 782 S N -0.358 115.383 115.700 0.068 0.000 2.383 782 S HA -0.289 3.979 4.470 -0.336 0.000 0.229 782 S C 1.714 176.267 174.600 -0.078 0.000 1.030 782 S CA 1.553 59.750 58.200 -0.005 0.000 1.002 782 S CB -0.658 62.587 63.200 0.074 0.000 0.829 782 S HN 0.578 nan 8.310 nan 0.000 0.467 783 Q N 0.609 120.366 119.800 -0.071 0.000 2.079 783 Q HA 0.073 4.211 4.340 -0.336 0.000 0.200 783 Q C 2.529 178.473 176.000 -0.094 0.000 0.974 783 Q CA 1.646 57.403 55.803 -0.075 0.000 0.840 783 Q CB -0.970 27.711 28.738 -0.096 0.000 0.898 783 Q HN 0.663 nan 8.270 nan 0.000 0.430 784 C N -0.628 118.604 119.300 -0.113 0.000 2.429 784 C HA -0.087 4.171 4.460 -0.336 0.000 0.277 784 C C 2.586 177.477 174.990 -0.165 0.000 1.262 784 C CA 0.536 59.494 59.018 -0.101 0.000 1.733 784 C CB -0.782 26.944 27.740 -0.024 0.000 2.010 784 C HN 0.342 nan 8.230 nan 0.000 0.483 785 V N 0.832 120.573 119.914 -0.289 0.000 2.490 785 V HA -0.210 3.708 4.120 -0.336 0.000 0.250 785 V C 2.538 178.583 176.094 -0.082 0.000 1.061 785 V CA 1.796 63.953 62.300 -0.238 0.000 1.064 785 V CB -0.647 30.977 31.823 -0.333 0.000 0.670 785 V HN 0.526 nan 8.190 nan 0.000 0.461 786 R N -0.682 119.774 120.500 -0.075 0.000 2.092 786 R HA -0.038 4.100 4.340 -0.336 0.000 0.231 786 R C 2.257 178.553 176.300 -0.006 0.000 1.119 786 R CA 1.367 57.449 56.100 -0.031 0.000 0.970 786 R CB -0.293 29.980 30.300 -0.044 0.000 0.864 786 R HN 0.448 nan 8.270 nan 0.000 0.440 787 M N -0.178 119.396 119.600 -0.043 0.000 2.254 787 M HA -0.069 4.209 4.480 -0.336 0.000 0.265 787 M C 2.392 178.656 176.300 -0.060 0.000 1.066 787 M CA 1.153 56.422 55.300 -0.052 0.000 1.123 787 M CB -0.165 32.371 32.600 -0.107 0.000 1.388 787 M HN 0.059 nan 8.290 nan 0.000 0.425 788 R N -0.217 120.246 120.500 -0.063 0.000 2.092 788 R HA -0.180 3.958 4.340 -0.336 0.000 0.231 788 R C 2.248 178.496 176.300 -0.086 0.000 1.119 788 R CA 1.388 57.445 56.100 -0.072 0.000 0.970 788 R CB -0.459 29.809 30.300 -0.054 0.000 0.864 788 R HN 0.441 nan 8.270 nan 0.000 0.440 789 H N 0.753 119.753 119.070 -0.116 0.000 2.353 789 H HA -0.143 4.200 4.556 -0.355 0.000 0.300 789 H C 2.007 177.204 175.328 -0.218 0.000 1.090 789 H CA 1.657 57.630 56.048 -0.124 0.000 1.327 789 H CB 0.007 29.760 29.762 -0.014 0.000 1.383 789 H HN 0.219 nan 8.280 nan 0.000 0.508 790 L N 0.337 121.566 121.223 0.011 0.000 2.046 790 L HA -0.139 3.999 4.340 -0.336 0.000 0.208 790 L C 2.814 179.515 176.870 -0.282 0.000 1.077 790 L CA 2.067 56.837 54.840 -0.118 0.000 0.747 790 L CB -1.065 40.964 42.059 -0.050 0.000 0.896 790 L HN 0.152 nan 8.230 nan 0.000 0.432 791 S N -1.001 114.617 115.700 -0.136 0.000 2.370 791 S HA -0.283 3.986 4.470 -0.336 0.000 0.226 791 S C 1.975 176.411 174.600 -0.272 0.000 1.033 791 S CA 1.824 60.008 58.200 -0.027 0.000 1.011 791 S CB -0.282 62.890 63.200 -0.047 0.000 0.852 791 S HN 0.708 nan 8.310 nan 0.000 0.457 792 Q N 0.013 119.464 119.800 -0.580 0.000 2.224 792 Q HA -0.053 4.085 4.340 -0.336 0.000 0.203 792 Q C 2.219 177.352 176.000 -1.445 0.000 0.970 792 Q CA 1.085 56.199 55.803 -1.149 0.000 0.865 792 Q CB -0.097 27.666 28.738 -1.626 0.000 0.922 792 Q HN 0.563 nan 8.270 nan 0.000 0.445 793 E N 0.276 119.916 120.200 -0.934 0.000 2.077 793 E HA -0.169 3.980 4.350 -0.336 0.000 0.193 793 E C 1.750 178.057 176.600 -0.487 0.000 0.989 793 E CA 0.961 57.052 56.400 -0.515 0.000 0.800 793 E CB -0.173 29.321 29.700 -0.343 0.000 0.746 793 E HN 0.336 nan 8.360 nan 0.000 0.452 794 F N 0.783 120.429 119.950 -0.506 0.000 2.154 794 F HA -0.138 4.192 4.527 -0.328 0.000 0.301 794 F C 2.494 177.726 175.800 -0.947 0.000 1.087 794 F CA 1.456 59.126 58.000 -0.551 0.000 1.274 794 F CB -0.915 37.765 39.000 -0.534 0.000 1.009 794 F HN 0.088 nan 8.300 nan 0.000 0.485 795 G N -1.276 106.731 108.800 -1.322 0.000 2.395 795 G HA2 -0.170 3.588 3.960 -0.336 0.000 0.214 795 G HA3 -0.170 3.588 3.960 -0.336 0.000 0.214 795 G C 1.406 176.158 174.900 -0.246 0.000 1.177 795 G CA 0.354 44.821 45.100 -1.056 0.000 0.794 795 G HN 0.235 nan 8.290 nan 0.000 0.532 796 W N 0.948 122.102 121.300 -0.244 0.000 2.358 796 W HA 0.118 4.787 4.660 0.015 0.000 0.303 796 W C 2.270 178.739 176.519 -0.083 0.000 1.208 796 W CA 0.367 57.635 57.345 -0.128 0.000 1.274 796 W CB -1.036 28.347 29.460 -0.129 0.000 1.138 796 W HN 0.132 nan 8.180 nan 0.000 0.515 797 L N 0.101 121.400 121.223 0.126 0.000 2.591 797 L HA 0.032 4.170 4.340 -0.336 0.000 0.228 797 L C 0.627 177.553 176.870 0.093 0.000 1.133 797 L CA 0.347 55.246 54.840 0.097 0.000 0.880 797 L CB -0.849 41.252 42.059 0.070 0.000 1.033 797 L HN -0.005 nan 8.230 nan 0.000 0.450 798 Q N 1.045 120.884 119.800 0.065 0.000 2.453 798 Q HA -0.196 3.942 4.340 -0.336 0.000 0.330 798 Q C -0.386 175.718 176.000 0.173 0.000 1.417 798 Q CA 0.168 56.033 55.803 0.103 0.000 0.902 798 Q CB -1.081 27.725 28.738 0.113 0.000 1.154 798 Q HN 0.276 nan 8.270 nan 0.000 0.395 799 I N 1.446 122.158 120.570 0.237 0.000 2.618 799 I HA 0.012 3.981 4.170 -0.336 0.000 0.284 799 I C 1.641 178.022 176.117 0.440 0.000 1.146 799 I CA 0.748 62.268 61.300 0.366 0.000 1.425 799 I CB 0.168 38.523 38.000 0.592 0.000 1.383 799 I HN 0.298 nan 8.210 nan 0.000 0.562 800 T N 4.416 119.160 114.554 0.316 0.000 2.849 800 T HA 0.304 4.452 4.350 -0.336 0.000 0.284 800 T C -1.823 173.034 174.700 0.261 0.000 1.004 800 T CA -1.606 60.675 62.100 0.302 0.000 1.021 800 T CB 1.313 70.298 68.868 0.195 0.000 1.013 800 T HN 0.314 nan 8.240 nan 0.000 0.527 801 P HA -0.066 nan 4.420 nan 0.000 0.218 801 P C 1.417 178.738 177.300 0.036 0.000 1.148 801 P CA 0.940 64.102 63.100 0.104 0.000 0.822 801 P CB 0.067 31.913 31.700 0.243 0.000 0.784 802 Q N -0.403 119.450 119.800 0.088 0.000 2.096 802 Q HA -0.101 4.037 4.340 -0.336 0.000 0.197 802 Q C 2.031 178.081 176.000 0.083 0.000 0.964 802 Q CA 1.361 57.210 55.803 0.077 0.000 0.838 802 Q CB -0.810 27.984 28.738 0.093 0.000 0.906 802 Q HN 0.384 nan 8.270 nan 0.000 0.444 803 E N -0.203 120.065 120.200 0.113 0.000 2.077 803 E HA -0.183 3.965 4.350 -0.336 0.000 0.193 803 E C 1.614 178.288 176.600 0.124 0.000 0.989 803 E CA 0.945 57.429 56.400 0.139 0.000 0.800 803 E CB -0.255 29.550 29.700 0.175 0.000 0.746 803 E HN 0.287 nan 8.360 nan 0.000 0.452 804 F N 1.733 121.619 119.950 -0.106 0.000 2.069 804 F HA -0.215 4.109 4.527 -0.338 0.000 0.298 804 F C 1.907 177.657 175.800 -0.084 0.000 1.113 804 F CA 1.446 59.297 58.000 -0.249 0.000 1.214 804 F CB -0.335 37.956 39.000 -1.182 0.000 0.978 804 F HN -0.099 nan 8.300 nan 0.000 0.474 805 L N -0.701 120.287 121.223 -0.391 0.000 2.042 805 L HA -0.277 3.861 4.340 -0.336 0.000 0.210 805 L C 2.857 179.665 176.870 -0.104 0.000 1.076 805 L CA 1.454 56.099 54.840 -0.325 0.000 0.749 805 L CB -1.018 40.986 42.059 -0.091 0.000 0.893 805 L HN 0.446 nan 8.230 nan 0.000 0.432 806 C N 0.054 119.374 119.300 0.033 0.000 2.476 806 C HA -0.133 4.125 4.460 -0.336 0.000 0.278 806 C C 2.919 178.014 174.990 0.176 0.000 1.274 806 C CA 0.621 59.767 59.018 0.213 0.000 1.713 806 C CB -0.456 27.449 27.740 0.275 0.000 2.039 806 C HN 0.447 nan 8.230 nan 0.000 0.484 807 M N 0.408 120.057 119.600 0.081 0.000 2.108 807 M HA -0.187 4.091 4.480 -0.336 0.000 0.261 807 M C 2.287 178.498 176.300 -0.149 0.000 1.066 807 M CA 2.089 57.392 55.300 0.006 0.000 1.107 807 M CB -0.629 32.019 32.600 0.080 0.000 1.356 807 M HN 0.401 nan 8.290 nan 0.000 0.406 808 K N 0.615 120.920 120.400 -0.158 0.000 2.057 808 K HA -0.138 3.980 4.320 -0.336 0.000 0.207 808 K C 1.986 178.605 176.600 0.030 0.000 1.049 808 K CA 1.528 57.707 56.287 -0.181 0.000 0.931 808 K CB -0.104 32.183 32.500 -0.355 0.000 0.714 808 K HN 0.284 nan 8.250 nan 0.000 0.440 809 A N 1.296 124.235 122.820 0.198 0.000 1.902 809 A HA -0.138 3.980 4.320 -0.336 0.000 0.217 809 A C 2.120 179.742 177.584 0.062 0.000 1.181 809 A CA 1.182 53.379 52.037 0.267 0.000 0.623 809 A CB -0.652 18.603 19.000 0.424 0.000 0.818 809 A HN 0.404 nan 8.150 nan 0.000 0.443 810 L N -0.658 120.681 121.223 0.192 0.000 2.083 810 L HA -0.144 3.994 4.340 -0.336 0.000 0.209 810 L C 2.494 179.409 176.870 0.075 0.000 1.083 810 L CA 1.095 56.069 54.840 0.224 0.000 0.752 810 L CB -0.236 41.972 42.059 0.248 0.000 0.899 810 L HN 0.450 nan 8.230 nan 0.000 0.433 811 L N -0.620 120.572 121.223 -0.050 0.000 2.127 811 L HA -0.263 3.875 4.340 -0.336 0.000 0.211 811 L C 2.438 179.257 176.870 -0.085 0.000 1.089 811 L CA 0.873 55.646 54.840 -0.112 0.000 0.757 811 L CB -0.188 41.729 42.059 -0.237 0.000 0.899 811 L HN 0.336 nan 8.230 nan 0.000 0.434 812 L N -0.936 120.174 121.223 -0.187 0.000 2.275 812 L HA -0.126 4.012 4.340 -0.336 0.000 0.215 812 L C 0.803 177.426 176.870 -0.412 0.000 1.119 812 L CA 1.661 56.291 54.840 -0.350 0.000 0.790 812 L CB -0.329 41.350 42.059 -0.634 0.000 0.919 812 L HN 0.043 nan 8.230 nan 0.000 0.443 813 F N -0.944 119.048 119.950 0.070 0.000 2.963 813 F HA 0.367 4.692 4.527 -0.337 0.000 0.321 813 F C 1.204 177.141 175.800 0.228 0.000 1.234 813 F CA -0.280 57.806 58.000 0.144 0.000 1.296 813 F CB -0.374 38.488 39.000 -0.230 0.000 0.981 813 F HN -0.080 nan 8.300 nan 0.000 0.507 814 S N 1.002 116.858 115.700 0.259 0.000 2.855 814 S HA 0.402 4.670 4.470 -0.336 0.000 0.249 814 S C -0.101 174.526 174.600 0.046 0.000 1.033 814 S CA -0.178 58.091 58.200 0.115 0.000 1.038 814 S CB 0.270 63.462 63.200 -0.013 0.000 0.960 814 S HN 0.363 nan 8.310 nan 0.000 0.548 815 I N 2.322 122.957 120.570 0.109 0.000 2.637 815 I HA 0.487 4.455 4.170 -0.336 0.000 0.285 815 I C -1.781 174.301 176.117 -0.058 0.000 1.222 815 I CA -0.916 60.384 61.300 -0.001 0.000 1.067 815 I CB 1.065 39.082 38.000 0.028 0.000 1.279 815 I HN 0.199 nan 8.210 nan 0.000 0.441 816 I N 4.582 125.040 120.570 -0.186 0.000 3.074 816 I HA 0.767 4.735 4.170 -0.336 0.000 0.310 816 I C -2.889 173.059 176.117 -0.281 0.000 1.153 816 I CA -2.717 58.418 61.300 -0.275 0.000 0.993 816 I CB 2.013 39.772 38.000 -0.400 0.000 1.237 816 I HN 0.211 nan 8.210 nan 0.000 0.443 817 P HA 0.219 nan 4.420 nan 0.000 0.280 817 P C 0.798 178.015 177.300 -0.138 0.000 1.244 817 P CA -0.431 62.554 63.100 -0.192 0.000 0.784 817 P CB 1.520 33.155 31.700 -0.107 0.000 0.913 818 V N 1.810 121.655 119.914 -0.115 0.000 2.392 818 V HA -0.211 3.708 4.120 -0.336 0.000 0.249 818 V C 1.229 177.282 176.094 -0.069 0.000 1.059 818 V CA 1.946 64.196 62.300 -0.082 0.000 1.051 818 V CB -0.945 30.838 31.823 -0.067 0.000 0.658 818 V HN 0.545 nan 8.190 nan 0.000 0.455 819 D N 0.256 120.616 120.400 -0.066 0.000 2.363 819 D HA 0.280 4.718 4.640 -0.336 0.000 0.226 819 D C 1.137 177.402 176.300 -0.058 0.000 1.020 819 D CA 1.091 55.059 54.000 -0.054 0.000 0.892 819 D CB -0.225 40.548 40.800 -0.045 0.000 0.900 819 D HN 0.541 nan 8.370 nan 0.000 0.531 820 G N 0.017 108.773 108.800 -0.074 0.000 2.787 820 G HA2 -0.235 3.523 3.960 -0.336 0.000 0.685 820 G HA3 -0.235 3.523 3.960 -0.336 0.000 0.685 820 G C -0.333 174.520 174.900 -0.080 0.000 1.437 820 G CA -0.720 44.330 45.100 -0.083 0.000 0.872 820 G HN 0.220 nan 8.290 nan 0.000 0.566 821 L N 0.947 122.114 121.223 -0.092 0.000 2.469 821 L HA 0.388 4.526 4.340 -0.336 0.000 0.253 821 L C 1.981 178.810 176.870 -0.069 0.000 1.143 821 L CA -1.146 53.650 54.840 -0.074 0.000 0.804 821 L CB 0.597 42.609 42.059 -0.078 0.000 1.214 821 L HN 0.600 nan 8.230 nan 0.000 0.476 822 K N 0.571 120.910 120.400 -0.101 0.000 2.063 822 K HA -0.107 4.012 4.320 -0.336 0.000 0.208 822 K C 0.174 176.741 176.600 -0.054 0.000 1.048 822 K CA 1.545 57.739 56.287 -0.155 0.000 0.928 822 K CB -0.338 31.895 32.500 -0.444 0.000 0.713 822 K HN 0.436 nan 8.250 nan 0.000 0.442 823 N N 0.961 119.678 118.700 0.029 0.000 2.918 823 N HA 0.049 4.587 4.740 -0.336 0.000 0.270 823 N C 0.388 175.942 175.510 0.072 0.000 1.536 823 N CA -0.115 52.969 53.050 0.057 0.000 0.877 823 N CB 1.434 40.077 38.487 0.259 0.000 1.190 823 N HN -0.048 nan 8.380 nan 0.000 0.492 824 Q N 1.348 121.155 119.800 0.012 0.000 2.061 824 Q HA -0.078 4.061 4.340 -0.336 0.000 0.204 824 Q C 1.243 177.305 176.000 0.103 0.000 0.984 824 Q CA 1.833 57.668 55.803 0.054 0.000 0.846 824 Q CB 0.193 28.929 28.738 -0.004 0.000 0.902 824 Q HN 0.370 nan 8.270 nan 0.000 0.421 825 K N -0.842 119.542 120.400 -0.027 0.000 2.044 825 K HA -0.165 3.953 4.320 -0.336 0.000 0.210 825 K C 1.920 178.542 176.600 0.036 0.000 1.049 825 K CA 1.505 57.757 56.287 -0.059 0.000 0.927 825 K CB -0.338 32.035 32.500 -0.212 0.000 0.713 825 K HN 0.201 nan 8.250 nan 0.000 0.443 826 F N 0.182 120.164 119.950 0.054 0.000 2.171 826 F HA -0.167 4.158 4.527 -0.337 0.000 0.300 826 F C 2.168 177.973 175.800 0.009 0.000 1.090 826 F CA 0.708 58.719 58.000 0.019 0.000 1.293 826 F CB -0.875 38.136 39.000 0.018 0.000 1.013 826 F HN -0.002 nan 8.300 nan 0.000 0.486 827 F N 1.365 121.399 119.950 0.140 0.000 2.102 827 F HA -0.210 4.115 4.527 -0.337 0.000 0.298 827 F C 2.200 178.005 175.800 0.009 0.000 1.105 827 F CA 1.786 59.820 58.000 0.056 0.000 1.239 827 F CB -0.474 38.570 39.000 0.074 0.000 0.991 827 F HN -0.137 nan 8.300 nan 0.000 0.474 828 D N 0.254 120.753 120.400 0.165 0.000 2.123 828 D HA -0.180 4.258 4.640 -0.336 0.000 0.196 828 D C 2.171 178.430 176.300 -0.069 0.000 0.992 828 D CA 1.227 55.258 54.000 0.053 0.000 0.833 828 D CB -0.434 40.428 40.800 0.103 0.000 0.954 828 D HN 0.362 nan 8.370 nan 0.000 0.455 829 E N 0.496 120.677 120.200 -0.032 0.000 2.031 829 E HA -0.127 4.021 4.350 -0.336 0.000 0.193 829 E C 2.223 178.748 176.600 -0.124 0.000 0.994 829 E CA 0.237 56.614 56.400 -0.039 0.000 0.800 829 E CB -0.441 29.281 29.700 0.038 0.000 0.752 829 E HN 0.179 nan 8.360 nan 0.000 0.447 830 L N 1.544 122.637 121.223 -0.218 0.000 2.012 830 L HA -0.183 3.955 4.340 -0.336 0.000 0.210 830 L C 2.600 179.223 176.870 -0.413 0.000 1.073 830 L CA 1.926 56.556 54.840 -0.349 0.000 0.748 830 L CB -0.515 41.197 42.059 -0.580 0.000 0.891 830 L HN 0.030 nan 8.230 nan 0.000 0.431 831 R N -0.853 119.295 120.500 -0.587 0.000 2.091 831 R HA -0.226 3.913 4.340 -0.336 0.000 0.238 831 R C 2.376 178.620 176.300 -0.094 0.000 1.136 831 R CA 2.095 57.960 56.100 -0.393 0.000 0.959 831 R CB -0.402 29.645 30.300 -0.421 0.000 0.856 831 R HN 0.503 nan 8.270 nan 0.000 0.437 832 M N 0.507 120.052 119.600 -0.091 0.000 2.117 832 M HA -0.177 4.101 4.480 -0.336 0.000 0.262 832 M C 1.247 177.528 176.300 -0.031 0.000 1.065 832 M CA 2.027 57.314 55.300 -0.022 0.000 1.114 832 M CB -0.174 32.409 32.600 -0.029 0.000 1.361 832 M HN 0.276 nan 8.290 nan 0.000 0.408 833 N N -1.114 117.541 118.700 -0.074 0.000 2.188 833 N HA -0.175 4.363 4.740 -0.336 0.000 0.184 833 N C 1.404 176.781 175.510 -0.222 0.000 1.018 833 N CA 1.414 54.373 53.050 -0.152 0.000 0.858 833 N CB -0.173 38.205 38.487 -0.182 0.000 0.989 833 N HN 0.397 nan 8.380 nan 0.000 0.426 834 Y N 1.132 121.323 120.300 -0.181 0.000 2.242 834 Y HA -0.020 4.327 4.550 -0.337 0.000 0.291 834 Y C 2.065 177.959 175.900 -0.011 0.000 1.137 834 Y CA 0.700 58.743 58.100 -0.095 0.000 1.181 834 Y CB -0.015 38.478 38.460 0.055 0.000 0.989 834 Y HN 0.057 nan 8.280 nan 0.000 0.527 835 I N -0.261 120.413 120.570 0.173 0.000 2.286 835 I HA -0.286 3.682 4.170 -0.336 0.000 0.248 835 I C 1.971 178.142 176.117 0.090 0.000 1.115 835 I CA 1.093 62.520 61.300 0.211 0.000 1.392 835 I CB -0.247 37.915 38.000 0.270 0.000 1.065 835 I HN 0.094 nan 8.210 nan 0.000 0.418 836 K N 0.631 121.018 120.400 -0.021 0.000 2.211 836 K HA -0.113 4.005 4.320 -0.336 0.000 0.203 836 K C 1.861 178.375 176.600 -0.143 0.000 1.050 836 K CA 1.003 57.236 56.287 -0.089 0.000 0.945 836 K CB -0.312 32.115 32.500 -0.123 0.000 0.732 836 K HN 0.340 nan 8.250 nan 0.000 0.451 837 E N 0.694 120.747 120.200 -0.245 0.000 2.107 837 E HA -0.109 4.039 4.350 -0.336 0.000 0.191 837 E C 2.026 178.589 176.600 -0.061 0.000 0.982 837 E CA 0.417 56.614 56.400 -0.340 0.000 0.809 837 E CB -0.257 28.897 29.700 -0.909 0.000 0.756 837 E HN 0.100 nan 8.360 nan 0.000 0.459 838 L N 1.943 123.194 121.223 0.046 0.000 2.083 838 L HA -0.162 3.976 4.340 -0.336 0.000 0.209 838 L C 1.557 178.504 176.870 0.128 0.000 1.083 838 L CA 1.769 56.694 54.840 0.141 0.000 0.752 838 L CB -0.410 41.771 42.059 0.203 0.000 0.899 838 L HN -0.085 nan 8.230 nan 0.000 0.433 839 D N -0.376 120.072 120.400 0.080 0.000 2.104 839 D HA -0.200 4.238 4.640 -0.336 0.000 0.194 839 D C 2.312 178.622 176.300 0.017 0.000 0.994 839 D CA 1.388 55.399 54.000 0.019 0.000 0.830 839 D CB -0.089 40.669 40.800 -0.071 0.000 0.959 839 D HN 0.383 nan 8.370 nan 0.000 0.452 840 R N 0.137 120.637 120.500 -0.001 0.000 2.081 840 R HA 0.004 4.142 4.340 -0.336 0.000 0.235 840 R C 2.572 178.897 176.300 0.042 0.000 1.131 840 R CA 0.637 56.739 56.100 0.003 0.000 0.960 840 R CB -0.221 30.063 30.300 -0.027 0.000 0.856 840 R HN 0.247 nan 8.270 nan 0.000 0.436 841 I N 0.491 121.104 120.570 0.072 0.000 2.394 841 I HA -0.239 3.729 4.170 -0.336 0.000 0.251 841 I C 2.101 178.275 176.117 0.095 0.000 1.136 841 I CA 1.233 62.591 61.300 0.097 0.000 1.425 841 I CB -0.089 37.989 38.000 0.131 0.000 1.079 841 I HN 0.157 nan 8.210 nan 0.000 0.425 842 I N 0.397 121.026 120.570 0.098 0.000 2.406 842 I HA -0.159 3.809 4.170 -0.336 0.000 0.249 842 I C 2.704 178.865 176.117 0.074 0.000 1.122 842 I CA 0.969 62.330 61.300 0.102 0.000 1.431 842 I CB -0.306 37.776 38.000 0.137 0.000 1.087 842 I HN 0.119 nan 8.210 nan 0.000 0.424 843 A N -0.213 122.638 122.820 0.052 0.000 1.968 843 A HA -0.172 3.946 4.320 -0.336 0.000 0.217 843 A C 1.565 179.171 177.584 0.036 0.000 1.169 843 A CA 0.306 52.363 52.037 0.033 0.000 0.638 843 A CB -0.805 18.203 19.000 0.012 0.000 0.812 843 A HN 0.556 nan 8.150 nan 0.000 0.446 844 C N 1.333 120.658 119.300 0.042 0.000 2.531 844 C HA 0.290 4.549 4.460 -0.336 0.000 0.401 844 C C 1.248 176.266 174.990 0.046 0.000 1.473 844 C CA 0.934 59.977 59.018 0.042 0.000 1.472 844 C CB -2.126 25.644 27.740 0.051 0.000 2.429 844 C HN 0.713 nan 8.230 nan 0.000 0.620 845 K N 2.753 123.176 120.400 0.038 0.000 3.338 845 K HA -0.138 3.980 4.320 -0.336 0.000 0.292 845 K C -0.250 176.374 176.600 0.039 0.000 1.268 845 K CA 0.840 57.149 56.287 0.038 0.000 0.853 845 K CB -0.965 31.561 32.500 0.044 0.000 1.342 845 K HN 0.913 nan 8.250 nan 0.000 0.501 846 R N -0.633 119.888 120.500 0.036 0.000 2.680 846 R HA 0.131 4.269 4.340 -0.336 0.000 0.278 846 R C 0.641 176.957 176.300 0.027 0.000 1.582 846 R CA 0.440 56.561 56.100 0.036 0.000 1.177 846 R CB 1.103 31.430 30.300 0.046 0.000 1.232 846 R HN 0.179 nan 8.270 nan 0.000 0.528 847 K N 0.250 120.663 120.400 0.022 0.000 2.366 847 K HA -0.007 4.112 4.320 -0.336 0.000 0.198 847 K C 0.772 177.380 176.600 0.014 0.000 1.044 847 K CA 1.462 57.758 56.287 0.016 0.000 0.973 847 K CB -0.607 31.901 32.500 0.014 0.000 0.767 847 K HN 0.652 nan 8.250 nan 0.000 0.475 848 N N 2.400 121.111 118.700 0.018 0.000 2.402 848 N HA 0.342 4.880 4.740 -0.336 0.000 0.252 848 N C -1.705 173.816 175.510 0.018 0.000 1.118 848 N CA -1.198 51.862 53.050 0.017 0.000 0.945 848 N CB 0.467 38.966 38.487 0.020 0.000 1.147 848 N HN 0.126 nan 8.380 nan 0.000 0.495 849 P HA -0.187 nan 4.420 nan 0.000 0.216 849 P C 1.609 178.918 177.300 0.015 0.000 1.154 849 P CA 1.707 64.811 63.100 0.006 0.000 0.865 849 P CB 0.256 31.955 31.700 -0.001 0.000 0.789 850 T N -1.229 113.335 114.554 0.016 0.000 2.720 850 T HA -0.170 3.978 4.350 -0.336 0.000 0.268 850 T C 2.012 176.734 174.700 0.037 0.000 1.037 850 T CA 1.856 63.969 62.100 0.021 0.000 1.144 850 T CB -0.998 67.879 68.868 0.014 0.000 0.864 850 T HN 0.135 nan 8.240 nan 0.000 0.444 851 S N -0.228 115.495 115.700 0.038 0.000 2.382 851 S HA -0.133 4.135 4.470 -0.336 0.000 0.228 851 S C 2.316 176.958 174.600 0.071 0.000 1.027 851 S CA 1.166 59.396 58.200 0.051 0.000 0.991 851 S CB -0.745 62.481 63.200 0.045 0.000 0.823 851 S HN 0.660 nan 8.310 nan 0.000 0.469 852 C N 0.894 120.231 119.300 0.062 0.000 2.446 852 C HA 0.067 4.325 4.460 -0.336 0.000 0.277 852 C C 3.066 178.125 174.990 0.115 0.000 1.275 852 C CA 0.877 59.941 59.018 0.076 0.000 1.727 852 C CB -1.483 26.279 27.740 0.036 0.000 2.010 852 C HN 0.599 nan 8.230 nan 0.000 0.486 853 S N 0.278 116.034 115.700 0.092 0.000 2.356 853 S HA -0.194 4.074 4.470 -0.336 0.000 0.223 853 S C 2.014 176.738 174.600 0.206 0.000 1.032 853 S CA 1.342 59.621 58.200 0.133 0.000 1.005 853 S CB -0.424 62.821 63.200 0.074 0.000 0.867 853 S HN 0.656 nan 8.310 nan 0.000 0.449 854 R N 1.006 121.593 120.500 0.144 0.000 2.096 854 R HA -0.082 4.057 4.340 -0.336 0.000 0.235 854 R C 2.390 178.820 176.300 0.217 0.000 1.127 854 R CA 1.355 57.551 56.100 0.160 0.000 0.968 854 R CB -0.133 30.224 30.300 0.094 0.000 0.861 854 R HN 0.097 nan 8.270 nan 0.000 0.440 855 R N 0.049 120.658 120.500 0.183 0.000 2.075 855 R HA -0.125 4.013 4.340 -0.336 0.000 0.232 855 R C 1.926 178.338 176.300 0.187 0.000 1.126 855 R CA 1.678 57.878 56.100 0.167 0.000 0.963 855 R CB -0.983 29.405 30.300 0.146 0.000 0.858 855 R HN 0.308 nan 8.270 nan 0.000 0.435 856 F N -0.136 119.859 119.950 0.075 0.000 2.134 856 F HA -0.187 4.140 4.527 -0.334 0.000 0.299 856 F C 1.872 177.703 175.800 0.052 0.000 1.097 856 F CA 1.600 59.617 58.000 0.029 0.000 1.264 856 F CB -0.643 38.367 39.000 0.017 0.000 1.001 856 F HN 0.152 nan 8.300 nan 0.000 0.479 857 Y N 1.282 121.649 120.300 0.112 0.000 2.097 857 Y HA -0.299 4.044 4.550 -0.346 0.000 0.282 857 Y C 2.541 178.419 175.900 -0.037 0.000 1.152 857 Y CA 2.374 60.511 58.100 0.061 0.000 1.136 857 Y CB -0.910 37.610 38.460 0.100 0.000 0.975 857 Y HN 0.190 nan 8.280 nan 0.000 0.498 858 Q N -0.163 119.648 119.800 0.017 0.000 2.077 858 Q HA -0.228 3.910 4.340 -0.336 0.000 0.206 858 Q C 2.347 178.262 176.000 -0.142 0.000 0.989 858 Q CA 2.220 57.981 55.803 -0.069 0.000 0.853 858 Q CB -0.362 28.411 28.738 0.058 0.000 0.907 858 Q HN 0.524 nan 8.270 nan 0.000 0.418 859 L N 0.243 121.384 121.223 -0.137 0.000 2.056 859 L HA -0.148 3.990 4.340 -0.336 0.000 0.207 859 L C 2.707 179.412 176.870 -0.275 0.000 1.078 859 L CA 1.630 56.377 54.840 -0.155 0.000 0.749 859 L CB -1.077 40.908 42.059 -0.123 0.000 0.901 859 L HN 0.434 nan 8.230 nan 0.000 0.433 860 T N -2.953 111.296 114.554 -0.508 0.000 2.867 860 T HA -0.176 3.972 4.350 -0.336 0.000 0.268 860 T C 1.864 176.498 174.700 -0.111 0.000 1.057 860 T CA 0.886 62.658 62.100 -0.548 0.000 1.136 860 T CB -0.099 68.139 68.868 -1.050 0.000 0.874 860 T HN -0.001 nan 8.240 nan 0.000 0.466 861 K N 0.810 121.089 120.400 -0.201 0.000 2.057 861 K HA 0.184 4.303 4.320 -0.336 0.000 0.206 861 K C 2.024 178.573 176.600 -0.085 0.000 1.050 861 K CA 0.651 56.803 56.287 -0.226 0.000 0.935 861 K CB -0.873 31.329 32.500 -0.497 0.000 0.715 861 K HN 0.296 nan 8.250 nan 0.000 0.439 862 L N 0.498 121.671 121.223 -0.083 0.000 2.083 862 L HA -0.054 4.084 4.340 -0.336 0.000 0.209 862 L C 1.794 178.676 176.870 0.020 0.000 1.083 862 L CA 1.509 56.334 54.840 -0.024 0.000 0.752 862 L CB -0.325 41.723 42.059 -0.017 0.000 0.899 862 L HN 0.193 nan 8.230 nan 0.000 0.433 863 L N -0.889 120.328 121.223 -0.011 0.000 2.046 863 L HA -0.214 3.924 4.340 -0.336 0.000 0.208 863 L C 2.180 179.051 176.870 0.002 0.000 1.077 863 L CA 1.248 56.056 54.840 -0.053 0.000 0.747 863 L CB -0.710 41.322 42.059 -0.045 0.000 0.896 863 L HN 0.260 nan 8.230 nan 0.000 0.432 864 D N -0.514 119.944 120.400 0.096 0.000 2.144 864 D HA -0.162 4.276 4.640 -0.336 0.000 0.199 864 D C 2.387 178.787 176.300 0.167 0.000 0.984 864 D CA 1.630 55.734 54.000 0.174 0.000 0.834 864 D CB -0.128 40.895 40.800 0.373 0.000 0.955 864 D HN 0.322 nan 8.370 nan 0.000 0.465 865 S N -0.104 115.660 115.700 0.107 0.000 2.442 865 S HA -0.120 4.148 4.470 -0.336 0.000 0.236 865 S C 2.133 176.778 174.600 0.075 0.000 1.007 865 S CA 0.778 59.028 58.200 0.084 0.000 0.965 865 S CB -0.528 62.696 63.200 0.040 0.000 0.773 865 S HN 0.089 nan 8.310 nan 0.000 0.504 866 V N 1.826 121.777 119.914 0.062 0.000 2.358 866 V HA -0.150 3.768 4.120 -0.336 0.000 0.246 866 V C 3.021 179.134 176.094 0.033 0.000 1.047 866 V CA 1.768 64.103 62.300 0.059 0.000 1.035 866 V CB -0.823 31.024 31.823 0.040 0.000 0.658 866 V HN 0.468 nan 8.190 nan 0.000 0.452 867 Q N -0.401 119.404 119.800 0.008 0.000 2.061 867 Q HA -0.183 3.955 4.340 -0.336 0.000 0.204 867 Q C 0.411 176.466 176.000 0.091 0.000 0.984 867 Q CA 2.177 57.982 55.803 0.004 0.000 0.846 867 Q CB -2.052 26.590 28.738 -0.161 0.000 0.902 867 Q HN 0.509 nan 8.270 nan 0.000 0.421 868 P HA -0.100 nan 4.420 nan 0.000 0.218 868 P C 1.402 178.739 177.300 0.062 0.000 1.148 868 P CA 1.054 64.224 63.100 0.116 0.000 0.822 868 P CB -0.142 31.620 31.700 0.104 0.000 0.784 869 I N -0.844 119.749 120.570 0.039 0.000 2.286 869 I HA -0.194 3.775 4.170 -0.336 0.000 0.245 869 I C 2.319 178.423 176.117 -0.022 0.000 1.104 869 I CA 1.329 62.634 61.300 0.008 0.000 1.397 869 I CB -0.926 37.078 38.000 0.007 0.000 1.072 869 I HN -0.098 nan 8.210 nan 0.000 0.417 870 A N 0.917 123.712 122.820 -0.041 0.000 1.933 870 A HA -0.251 3.867 4.320 -0.336 0.000 0.218 870 A C 2.343 179.823 177.584 -0.174 0.000 1.175 870 A CA 1.831 53.769 52.037 -0.165 0.000 0.628 870 A CB -0.524 18.393 19.000 -0.139 0.000 0.814 870 A HN 0.273 nan 8.150 nan 0.000 0.444 871 R N 0.347 120.866 120.500 0.032 0.000 2.073 871 R HA -0.104 4.035 4.340 -0.336 0.000 0.234 871 R C 1.960 178.334 176.300 0.124 0.000 1.134 871 R CA 2.098 58.284 56.100 0.144 0.000 0.952 871 R CB -0.568 29.811 30.300 0.132 0.000 0.850 871 R HN 0.675 nan 8.270 nan 0.000 0.433 872 E N -0.109 120.138 120.200 0.078 0.000 2.110 872 E HA -0.175 3.973 4.350 -0.336 0.000 0.193 872 E C 1.987 178.666 176.600 0.132 0.000 0.988 872 E CA 1.388 57.847 56.400 0.098 0.000 0.804 872 E CB -0.123 29.613 29.700 0.060 0.000 0.745 872 E HN 0.341 nan 8.360 nan 0.000 0.458 873 L N -0.200 121.054 121.223 0.051 0.000 2.093 873 L HA -0.178 3.960 4.340 -0.336 0.000 0.208 873 L C 2.299 179.279 176.870 0.183 0.000 1.085 873 L CA 1.211 56.090 54.840 0.065 0.000 0.755 873 L CB -0.473 41.539 42.059 -0.079 0.000 0.904 873 L HN 0.221 nan 8.230 nan 0.000 0.435 874 H N -1.244 117.902 119.070 0.127 0.000 2.293 874 H HA -0.238 4.117 4.556 -0.335 0.000 0.300 874 H C 2.375 177.807 175.328 0.173 0.000 1.082 874 H CA 1.368 57.489 56.048 0.122 0.000 1.308 874 H CB 0.190 29.995 29.762 0.071 0.000 1.375 874 H HN 0.176 nan 8.280 nan 0.000 0.495 875 Q N 0.600 120.578 119.800 0.296 0.000 2.030 875 Q HA -0.197 3.941 4.340 -0.336 0.000 0.204 875 Q C 2.120 178.298 176.000 0.297 0.000 0.986 875 Q CA 1.924 57.871 55.803 0.240 0.000 0.843 875 Q CB -0.629 28.215 28.738 0.178 0.000 0.904 875 Q HN 0.506 nan 8.270 nan 0.000 0.420 876 F N 0.205 120.251 119.950 0.160 0.000 2.095 876 F HA -0.222 4.105 4.527 -0.334 0.000 0.298 876 F C 1.945 177.852 175.800 0.179 0.000 1.104 876 F CA 2.229 60.321 58.000 0.152 0.000 1.232 876 F CB -0.755 38.319 39.000 0.122 0.000 0.987 876 F HN 0.080 nan 8.300 nan 0.000 0.475 877 T N 0.848 115.580 114.554 0.296 0.000 2.788 877 T HA -0.214 3.935 4.350 -0.336 0.000 0.268 877 T C 1.625 176.350 174.700 0.042 0.000 1.044 877 T CA 1.548 63.760 62.100 0.186 0.000 1.139 877 T CB -0.795 68.252 68.868 0.297 0.000 0.867 877 T HN 0.414 nan 8.240 nan 0.000 0.454 878 F N 2.658 122.597 119.950 -0.018 0.000 2.075 878 F HA -0.139 4.186 4.527 -0.337 0.000 0.297 878 F C 1.974 177.706 175.800 -0.113 0.000 1.113 878 F CA 1.471 59.430 58.000 -0.068 0.000 1.218 878 F CB -0.389 38.600 39.000 -0.019 0.000 0.984 878 F HN 0.031 nan 8.300 nan 0.000 0.472 879 D N 0.587 120.973 120.400 -0.024 0.000 2.123 879 D HA -0.199 4.239 4.640 -0.336 0.000 0.196 879 D C 2.280 178.426 176.300 -0.257 0.000 0.992 879 D CA 1.453 55.366 54.000 -0.145 0.000 0.833 879 D CB -0.764 40.019 40.800 -0.028 0.000 0.954 879 D HN 0.306 nan 8.370 nan 0.000 0.455 880 L N 0.833 121.883 121.223 -0.290 0.000 2.042 880 L HA -0.126 4.012 4.340 -0.336 0.000 0.210 880 L C 2.147 178.944 176.870 -0.122 0.000 1.076 880 L CA 1.277 56.005 54.840 -0.186 0.000 0.749 880 L CB -0.856 41.084 42.059 -0.198 0.000 0.893 880 L HN 0.013 nan 8.230 nan 0.000 0.432 881 L N -0.691 120.287 121.223 -0.409 0.000 2.017 881 L HA -0.174 3.964 4.340 -0.336 0.000 0.208 881 L C 2.353 179.005 176.870 -0.362 0.000 1.073 881 L CA 1.683 56.116 54.840 -0.678 0.000 0.745 881 L CB -0.649 40.875 42.059 -0.891 0.000 0.894 881 L HN 0.223 nan 8.230 nan 0.000 0.432 882 I N 0.588 120.912 120.570 -0.409 0.000 2.335 882 I HA -0.267 3.702 4.170 -0.336 0.000 0.251 882 I C 2.053 178.153 176.117 -0.028 0.000 1.129 882 I CA 1.742 62.880 61.300 -0.270 0.000 1.402 882 I CB -1.318 36.465 38.000 -0.362 0.000 1.069 882 I HN 0.560 nan 8.210 nan 0.000 0.424 883 K N 0.530 120.893 120.400 -0.061 0.000 2.399 883 K HA 0.163 4.281 4.320 -0.336 0.000 0.204 883 K C 1.679 178.243 176.600 -0.061 0.000 1.023 883 K CA 0.544 56.779 56.287 -0.087 0.000 1.127 883 K CB 0.012 32.431 32.500 -0.134 0.000 0.856 883 K HN 0.150 nan 8.250 nan 0.000 0.514 884 S N 2.673 118.439 115.700 0.110 0.000 2.381 884 S HA -0.304 3.964 4.470 -0.336 0.000 0.230 884 S C 1.994 176.698 174.600 0.174 0.000 1.052 884 S CA 1.689 60.017 58.200 0.212 0.000 1.068 884 S CB -1.198 62.173 63.200 0.284 0.000 0.918 884 S HN 0.706 nan 8.310 nan 0.000 0.448 885 H N 0.396 119.493 119.070 0.044 0.000 2.567 885 H HA 0.191 4.545 4.556 -0.336 0.000 0.276 885 H C 1.363 176.709 175.328 0.030 0.000 1.016 885 H CA 0.983 57.051 56.048 0.035 0.000 1.186 885 H CB -0.503 29.267 29.762 0.013 0.000 1.351 885 H HN 0.415 nan 8.280 nan 0.000 0.605 886 M N 0.948 120.352 119.600 -0.327 0.000 2.337 886 M HA 0.097 4.376 4.480 -0.336 0.000 0.256 886 M C 1.380 177.630 176.300 -0.085 0.000 1.075 886 M CA 0.294 55.444 55.300 -0.250 0.000 1.024 886 M CB 0.700 33.090 32.600 -0.351 0.000 1.429 886 M HN 0.281 nan 8.290 nan 0.000 0.497 887 V N -4.218 115.696 119.914 0.001 0.000 3.330 887 V HA 0.358 4.276 4.120 -0.336 0.000 0.309 887 V C 0.611 176.793 176.094 0.145 0.000 1.481 887 V CA -0.074 62.285 62.300 0.098 0.000 1.068 887 V CB 0.044 31.994 31.823 0.213 0.000 0.935 887 V HN 0.367 nan 8.190 nan 0.000 0.453 888 S N -0.484 115.272 115.700 0.094 0.000 3.635 888 S HA -0.139 4.130 4.470 -0.336 0.000 0.328 888 S C 0.252 174.886 174.600 0.056 0.000 1.135 888 S CA 0.746 58.992 58.200 0.076 0.000 0.942 888 S CB -1.988 61.251 63.200 0.065 0.000 0.930 888 S HN 0.759 nan 8.310 nan 0.000 0.512 889 V N 1.682 121.638 119.914 0.070 0.000 2.509 889 V HA 0.312 4.230 4.120 -0.336 0.000 0.284 889 V C 0.206 176.284 176.094 -0.027 0.000 1.047 889 V CA -0.517 61.761 62.300 -0.037 0.000 0.952 889 V CB 1.642 33.431 31.823 -0.057 0.000 0.988 889 V HN 0.301 nan 8.190 nan 0.000 0.469 890 D N 4.519 124.840 120.400 -0.132 0.000 2.443 890 D HA 0.398 4.836 4.640 -0.336 0.000 0.221 890 D C -0.661 175.551 176.300 -0.146 0.000 1.097 890 D CA 0.055 54.017 54.000 -0.064 0.000 0.865 890 D CB 0.469 41.240 40.800 -0.048 0.000 1.034 890 D HN 0.286 nan 8.370 nan 0.000 0.511 891 F N 2.658 122.619 119.950 0.019 0.000 2.411 891 F HA 0.322 4.646 4.527 -0.337 0.000 0.355 891 F C -1.540 174.285 175.800 0.041 0.000 1.117 891 F CA -2.076 55.942 58.000 0.029 0.000 1.139 891 F CB 0.780 39.796 39.000 0.026 0.000 1.120 891 F HN 0.141 nan 8.300 nan 0.000 0.493 892 P HA -0.017 nan 4.420 nan 0.000 0.269 892 P C 0.818 178.222 177.300 0.173 0.000 1.209 892 P CA -0.083 63.109 63.100 0.153 0.000 0.776 892 P CB 0.684 32.470 31.700 0.143 0.000 0.876 893 E N 1.996 122.267 120.200 0.118 0.000 2.048 893 E HA -0.281 3.867 4.350 -0.336 0.000 0.202 893 E C 1.473 178.137 176.600 0.107 0.000 1.021 893 E CA 1.561 58.019 56.400 0.096 0.000 0.825 893 E CB -0.247 29.491 29.700 0.063 0.000 0.756 893 E HN 0.235 nan 8.360 nan 0.000 0.454 894 M N 0.319 119.982 119.600 0.105 0.000 2.080 894 M HA -0.166 4.112 4.480 -0.336 0.000 0.260 894 M C 2.422 178.836 176.300 0.191 0.000 1.068 894 M CA 1.618 56.981 55.300 0.104 0.000 1.109 894 M CB -0.794 31.838 32.600 0.054 0.000 1.342 894 M HN 0.385 nan 8.290 nan 0.000 0.405 895 M N -0.668 119.103 119.600 0.286 0.000 2.086 895 M HA -0.188 4.090 4.480 -0.336 0.000 0.261 895 M C 2.066 178.528 176.300 0.270 0.000 1.067 895 M CA 2.080 57.627 55.300 0.411 0.000 1.116 895 M CB -0.253 32.619 32.600 0.453 0.000 1.348 895 M HN 0.238 nan 8.290 nan 0.000 0.407 896 A N 0.011 122.951 122.820 0.201 0.000 1.908 896 A HA -0.264 3.854 4.320 -0.336 0.000 0.218 896 A C 1.968 179.582 177.584 0.050 0.000 1.181 896 A CA 2.159 54.232 52.037 0.061 0.000 0.627 896 A CB -0.999 18.035 19.000 0.057 0.000 0.818 896 A HN 0.730 nan 8.150 nan 0.000 0.445 897 E N -0.321 119.930 120.200 0.085 0.000 2.106 897 E HA -0.149 3.999 4.350 -0.336 0.000 0.192 897 E C 1.882 178.540 176.600 0.096 0.000 0.984 897 E CA 1.179 57.622 56.400 0.071 0.000 0.806 897 E CB -0.187 29.551 29.700 0.064 0.000 0.750 897 E HN 0.679 nan 8.360 nan 0.000 0.458 898 I N 0.777 121.440 120.570 0.154 0.000 2.353 898 I HA -0.225 3.743 4.170 -0.336 0.000 0.248 898 I C 2.299 178.523 176.117 0.179 0.000 1.119 898 I CA 0.649 62.066 61.300 0.195 0.000 1.417 898 I CB -0.103 38.104 38.000 0.346 0.000 1.078 898 I HN 0.191 nan 8.210 nan 0.000 0.421 899 I N 0.555 121.218 120.570 0.154 0.000 2.226 899 I HA -0.272 3.696 4.170 -0.336 0.000 0.245 899 I C 2.676 178.874 176.117 0.136 0.000 1.100 899 I CA 1.754 63.127 61.300 0.122 0.000 1.374 899 I CB -0.316 37.691 38.000 0.012 0.000 1.057 899 I HN 0.295 nan 8.210 nan 0.000 0.413 900 S N -0.448 115.302 115.700 0.083 0.000 2.470 900 S HA 0.017 4.285 4.470 -0.336 0.000 0.225 900 S C 1.717 176.376 174.600 0.098 0.000 1.006 900 S CA 0.433 58.688 58.200 0.092 0.000 0.934 900 S CB -0.063 63.151 63.200 0.024 0.000 0.778 900 S HN 0.223 nan 8.310 nan 0.000 0.517 901 V N 0.733 120.700 119.914 0.088 0.000 2.788 901 V HA 0.115 4.033 4.120 -0.336 0.000 0.241 901 V C 2.628 178.776 176.094 0.091 0.000 1.083 901 V CA 0.733 63.079 62.300 0.077 0.000 1.103 901 V CB -0.117 31.744 31.823 0.062 0.000 0.800 901 V HN 0.356 nan 8.190 nan 0.000 0.476 902 Q N -0.275 119.594 119.800 0.114 0.000 2.200 902 Q HA 0.057 4.196 4.340 -0.336 0.000 0.197 902 Q C 2.362 178.425 176.000 0.106 0.000 0.953 902 Q CA 1.062 56.963 55.803 0.164 0.000 0.851 902 Q CB -0.420 28.428 28.738 0.184 0.000 0.938 902 Q HN 0.465 nan 8.270 nan 0.000 0.488 903 V N 2.380 122.326 119.914 0.052 0.000 2.324 903 V HA -0.216 3.702 4.120 -0.336 0.000 0.250 903 V C -0.727 175.287 176.094 -0.134 0.000 1.060 903 V CA 2.149 64.395 62.300 -0.091 0.000 1.042 903 V CB -1.765 30.055 31.823 -0.005 0.000 0.650 903 V HN 0.219 nan 8.190 nan 0.000 0.450 904 P HA -0.131 nan 4.420 nan 0.000 0.218 904 P C 1.560 178.773 177.300 -0.145 0.000 1.149 904 P CA 1.298 64.293 63.100 -0.176 0.000 0.817 904 P CB -0.063 31.600 31.700 -0.060 0.000 0.785 905 K N -0.692 119.659 120.400 -0.081 0.000 2.097 905 K HA -0.082 4.036 4.320 -0.336 0.000 0.206 905 K C 2.036 178.548 176.600 -0.146 0.000 1.049 905 K CA 1.166 57.400 56.287 -0.088 0.000 0.933 905 K CB -0.530 31.946 32.500 -0.041 0.000 0.717 905 K HN 0.197 nan 8.250 nan 0.000 0.442 906 I N 1.022 121.487 120.570 -0.174 0.000 2.233 906 I HA -0.251 3.717 4.170 -0.336 0.000 0.243 906 I C 2.162 178.190 176.117 -0.149 0.000 1.093 906 I CA 1.134 62.319 61.300 -0.191 0.000 1.380 906 I CB -0.223 37.632 38.000 -0.240 0.000 1.067 906 I HN 0.105 nan 8.210 nan 0.000 0.413 907 L N 0.453 121.568 121.223 -0.180 0.000 2.141 907 L HA -0.156 3.982 4.340 -0.336 0.000 0.209 907 L C 2.565 179.344 176.870 -0.150 0.000 1.094 907 L CA 1.519 56.256 54.840 -0.172 0.000 0.763 907 L CB -0.561 41.323 42.059 -0.292 0.000 0.908 907 L HN 0.361 nan 8.230 nan 0.000 0.437 908 S N -1.051 114.559 115.700 -0.151 0.000 2.558 908 S HA 0.155 4.423 4.470 -0.336 0.000 0.217 908 S C 1.493 176.042 174.600 -0.086 0.000 0.975 908 S CA 0.388 58.520 58.200 -0.114 0.000 0.912 908 S CB 0.526 63.661 63.200 -0.107 0.000 0.776 908 S HN 0.530 nan 8.310 nan 0.000 0.526 909 G N 1.526 110.272 108.800 -0.090 0.000 2.157 909 G HA2 -0.255 3.503 3.960 -0.336 0.000 0.239 909 G HA3 -0.255 3.503 3.960 -0.336 0.000 0.239 909 G C 0.692 175.541 174.900 -0.085 0.000 0.982 909 G CA 0.351 45.406 45.100 -0.075 0.000 0.650 909 G HN 0.553 nan 8.290 nan 0.000 0.527 910 K N -0.774 119.565 120.400 -0.101 0.000 2.243 910 K HA 0.332 4.450 4.320 -0.336 0.000 0.201 910 K C 0.697 177.206 176.600 -0.152 0.000 1.051 910 K CA 0.986 57.211 56.287 -0.103 0.000 0.970 910 K CB 0.690 33.139 32.500 -0.085 0.000 0.755 910 K HN 0.296 nan 8.250 nan 0.000 0.465 911 V N 2.284 122.073 119.914 -0.210 0.000 2.487 911 V HA 0.247 4.165 4.120 -0.336 0.000 0.298 911 V C -0.643 175.304 176.094 -0.245 0.000 1.028 911 V CA -0.827 61.271 62.300 -0.337 0.000 0.860 911 V CB 1.655 33.100 31.823 -0.630 0.000 0.991 911 V HN 0.086 nan 8.190 nan 0.000 0.427 912 K N 5.851 126.131 120.400 -0.199 0.000 2.385 912 K HA 0.602 4.720 4.320 -0.336 0.000 0.248 912 K C -2.850 173.691 176.600 -0.099 0.000 0.955 912 K CA -1.845 54.379 56.287 -0.105 0.000 0.816 912 K CB 3.036 35.510 32.500 -0.043 0.000 1.250 912 K HN 0.355 nan 8.250 nan 0.000 0.434 913 P HA 0.256 nan 4.420 nan 0.000 0.277 913 P C -0.604 176.594 177.300 -0.169 0.000 1.240 913 P CA -0.303 62.700 63.100 -0.161 0.000 0.798 913 P CB 0.760 32.289 31.700 -0.284 0.000 0.979 914 I N 2.681 123.130 120.570 -0.202 0.000 2.297 914 I HA 0.215 4.184 4.170 -0.336 0.000 0.291 914 I C 0.255 176.191 176.117 -0.302 0.000 1.033 914 I CA -0.596 60.602 61.300 -0.169 0.000 1.253 914 I CB -0.061 37.855 38.000 -0.140 0.000 1.396 914 I HN 0.273 nan 8.210 nan 0.000 0.476 915 Y N 4.673 124.896 120.300 -0.129 0.000 2.354 915 Y HA 0.267 4.614 4.550 -0.339 0.000 0.322 915 Y C 0.622 176.401 175.900 -0.202 0.000 1.253 915 Y CA -0.155 57.891 58.100 -0.090 0.000 1.272 915 Y CB 0.953 39.415 38.460 0.004 0.000 1.255 915 Y HN 0.399 nan 8.280 nan 0.000 0.500 916 F N -1.137 118.856 119.950 0.072 0.000 2.374 916 F HA 0.037 4.362 4.527 -0.336 0.000 0.291 916 F C 1.067 176.683 175.800 -0.307 0.000 1.084 916 F CA 0.612 58.511 58.000 -0.168 0.000 1.413 916 F CB 0.173 38.960 39.000 -0.356 0.000 1.099 916 F HN 0.460 nan 8.300 nan 0.000 0.534 917 H N 0.000 119.244 119.070 0.289 0.000 2.539 917 H HA 0.000 4.358 4.556 -0.329 0.000 0.296 917 H CA 0.000 56.154 56.048 0.177 0.000 1.023 917 H CB 0.000 29.839 29.762 0.128 0.000 1.292 917 H HN 0.000 nan 8.280 nan 0.000 0.496