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 3b66_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 0.000 177.339 177.300 0.065 0.000 1.155 671 P CA 0.000 63.136 63.100 0.060 0.000 0.800 671 P CB 0.000 31.736 31.700 0.060 0.000 0.726 672 I N -0.214 120.396 120.570 0.067 0.000 2.118 672 I HA -0.293 3.690 4.170 -0.312 0.000 0.241 672 I C 2.047 178.217 176.117 0.088 0.000 1.070 672 I CA 1.552 62.891 61.300 0.064 0.000 1.327 672 I CB -0.239 37.797 38.000 0.060 0.000 1.034 672 I HN 0.250 nan 8.210 nan 0.000 0.405 673 F N 1.545 121.478 119.950 -0.028 0.000 2.069 673 F HA -0.245 4.094 4.527 -0.313 0.000 0.298 673 F C 2.271 178.067 175.800 -0.007 0.000 1.113 673 F CA 1.760 59.736 58.000 -0.040 0.000 1.214 673 F CB -0.393 38.560 39.000 -0.078 0.000 0.978 673 F HN -0.104 nan 8.300 nan 0.000 0.474 674 L N -0.058 121.162 121.223 -0.006 0.000 2.141 674 L HA -0.222 3.931 4.340 -0.312 0.000 0.209 674 L C 2.157 178.976 176.870 -0.085 0.000 1.094 674 L CA 0.914 55.703 54.840 -0.085 0.000 0.763 674 L CB -0.745 41.342 42.059 0.046 0.000 0.908 674 L HN 0.160 nan 8.230 nan 0.000 0.437 675 N N -0.341 118.335 118.700 -0.040 0.000 2.120 675 N HA -0.147 4.406 4.740 -0.312 0.000 0.188 675 N C 1.852 177.330 175.510 -0.053 0.000 1.024 675 N CA 1.172 54.206 53.050 -0.026 0.000 0.852 675 N CB -0.384 38.102 38.487 -0.003 0.000 1.003 675 N HN 0.087 nan 8.380 nan 0.000 0.424 676 V N 1.628 121.484 119.914 -0.097 0.000 2.307 676 V HA -0.148 3.785 4.120 -0.312 0.000 0.245 676 V C 2.389 178.410 176.094 -0.123 0.000 1.045 676 V CA 1.111 63.347 62.300 -0.106 0.000 1.024 676 V CB -0.520 31.227 31.823 -0.127 0.000 0.651 676 V HN 0.255 nan 8.190 nan 0.000 0.449 677 L N -0.233 120.856 121.223 -0.224 0.000 2.042 677 L HA -0.232 3.921 4.340 -0.312 0.000 0.210 677 L C 2.583 179.450 176.870 -0.006 0.000 1.076 677 L CA 1.894 56.654 54.840 -0.133 0.000 0.749 677 L CB -0.727 41.193 42.059 -0.231 0.000 0.893 677 L HN 0.424 nan 8.230 nan 0.000 0.432 678 E N 0.253 120.438 120.200 -0.024 0.000 2.072 678 E HA -0.176 3.987 4.350 -0.312 0.000 0.191 678 E C 2.313 178.930 176.600 0.030 0.000 0.985 678 E CA 1.146 57.555 56.400 0.014 0.000 0.801 678 E CB -0.205 29.500 29.700 0.009 0.000 0.750 678 E HN 0.478 nan 8.360 nan 0.000 0.452 679 A N 1.586 124.415 122.820 0.016 0.000 1.933 679 A HA -0.147 3.985 4.320 -0.312 0.000 0.218 679 A C 2.243 179.857 177.584 0.051 0.000 1.175 679 A CA 1.372 53.424 52.037 0.025 0.000 0.628 679 A CB -0.752 18.254 19.000 0.009 0.000 0.814 679 A HN 0.428 nan 8.150 nan 0.000 0.444 680 I N -2.967 117.649 120.570 0.076 0.000 3.883 680 I HA 0.230 4.213 4.170 -0.312 0.000 0.326 680 I C 0.524 176.793 176.117 0.253 0.000 1.283 680 I CA -0.078 61.308 61.300 0.143 0.000 1.161 680 I CB -0.182 37.885 38.000 0.111 0.000 1.012 680 I HN 0.088 nan 8.210 nan 0.000 0.421 681 E N 4.023 124.332 120.200 0.182 0.000 2.493 681 E HA 0.167 4.330 4.350 -0.312 0.000 0.255 681 E C -2.093 174.534 176.600 0.045 0.000 0.999 681 E CA -1.516 54.949 56.400 0.108 0.000 0.934 681 E CB 0.152 29.890 29.700 0.063 0.000 0.940 681 E HN 0.244 nan 8.360 nan 0.000 0.473 682 P HA 0.105 nan 4.420 nan 0.000 0.266 682 P C -0.068 177.180 177.300 -0.087 0.000 1.193 682 P CA 0.107 63.171 63.100 -0.060 0.000 0.770 682 P CB 0.938 32.562 31.700 -0.127 0.000 0.836 683 G N 0.902 109.631 108.800 -0.118 0.000 2.509 683 G HA2 0.347 4.120 3.960 -0.312 0.000 0.269 683 G HA3 0.347 4.120 3.960 -0.312 0.000 0.269 683 G C -0.554 174.272 174.900 -0.124 0.000 1.416 683 G CA -0.640 44.406 45.100 -0.090 0.000 1.052 683 G HN 0.394 nan 8.290 nan 0.000 0.542 684 V N -0.288 119.584 119.914 -0.070 0.000 2.599 684 V HA 0.236 4.169 4.120 -0.312 0.000 0.300 684 V C 0.119 176.170 176.094 -0.071 0.000 1.034 684 V CA -0.004 62.272 62.300 -0.039 0.000 1.115 684 V CB 0.948 32.776 31.823 0.008 0.000 0.934 684 V HN 0.344 nan 8.190 nan 0.000 0.485 685 V N 4.647 124.535 119.914 -0.043 0.000 2.444 685 V HA 0.366 4.299 4.120 -0.312 0.000 0.294 685 V C -0.031 176.079 176.094 0.026 0.000 1.022 685 V CA -0.536 61.752 62.300 -0.021 0.000 0.850 685 V CB 1.638 33.450 31.823 -0.019 0.000 0.992 685 V HN 1.017 nan 8.190 nan 0.000 0.426 686 C N 2.900 122.222 119.300 0.036 0.000 2.351 686 C HA 0.687 4.960 4.460 -0.312 0.000 0.359 686 C C 1.695 176.712 174.990 0.045 0.000 1.193 686 C CA 0.147 59.184 59.018 0.032 0.000 2.270 686 C CB 1.395 29.153 27.740 0.029 0.000 2.369 686 C HN 1.018 nan 8.230 nan 0.000 0.553 687 A N 0.813 123.656 122.820 0.038 0.000 2.030 687 A HA 0.447 4.580 4.320 -0.312 0.000 0.215 687 A C 1.733 179.353 177.584 0.060 0.000 1.164 687 A CA 1.125 53.189 52.037 0.045 0.000 0.697 687 A CB -0.780 18.235 19.000 0.024 0.000 0.827 687 A HN 2.151 nan 8.150 nan 0.000 0.457 688 G N -1.230 107.608 108.800 0.062 0.000 2.136 688 G HA2 -0.281 3.492 3.960 -0.312 0.000 0.242 688 G HA3 -0.281 3.492 3.960 -0.312 0.000 0.242 688 G C 0.090 175.027 174.900 0.062 0.000 0.989 688 G CA 0.487 45.617 45.100 0.050 0.000 0.682 688 G HN 0.992 nan 8.290 nan 0.000 0.522 689 H N 0.880 119.941 119.070 -0.014 0.000 2.732 689 H HA 0.472 4.841 4.556 -0.311 0.000 0.351 689 H C 0.009 175.328 175.328 -0.015 0.000 1.090 689 H CA 0.315 56.352 56.048 -0.019 0.000 1.431 689 H CB 1.041 30.793 29.762 -0.016 0.000 1.447 689 H HN 0.094 nan 8.280 nan 0.000 0.582 690 D N 3.216 123.242 120.400 -0.624 0.000 2.441 690 D HA 0.021 4.474 4.640 -0.312 0.000 0.221 690 D C 0.032 176.062 176.300 -0.450 0.000 1.156 690 D CA -0.116 53.644 54.000 -0.400 0.000 0.896 690 D CB -0.009 40.620 40.800 -0.286 0.000 1.028 690 D HN 0.557 nan 8.370 nan 0.000 0.509 691 N N 2.989 121.587 118.700 -0.169 0.000 2.461 691 N HA -0.020 4.533 4.740 -0.312 0.000 0.188 691 N C 0.456 175.948 175.510 -0.030 0.000 1.134 691 N CA 0.117 53.153 53.050 -0.023 0.000 0.878 691 N CB 0.300 38.825 38.487 0.063 0.000 0.972 691 N HN 0.472 nan 8.380 nan 0.000 0.456 692 N N 0.557 119.220 118.700 -0.061 0.000 2.336 692 N HA -0.025 4.528 4.740 -0.312 0.000 0.189 692 N C 0.131 175.616 175.510 -0.041 0.000 1.113 692 N CA 0.238 53.264 53.050 -0.040 0.000 0.858 692 N CB 0.621 39.085 38.487 -0.039 0.000 0.970 692 N HN 0.251 nan 8.380 nan 0.000 0.471 693 Q N 1.209 120.972 119.800 -0.061 0.000 2.235 693 Q HA 0.403 4.556 4.340 -0.312 0.000 0.256 693 Q C -2.535 173.461 176.000 -0.008 0.000 0.951 693 Q CA -1.794 53.982 55.803 -0.046 0.000 0.890 693 Q CB 1.407 30.097 28.738 -0.081 0.000 1.279 693 Q HN -0.068 nan 8.270 nan 0.000 0.444 694 P HA 0.038 nan 4.420 nan 0.000 0.269 694 P C -1.157 176.188 177.300 0.074 0.000 1.209 694 P CA -0.082 63.044 63.100 0.043 0.000 0.776 694 P CB 0.504 32.227 31.700 0.039 0.000 0.876 695 D N 0.665 121.140 120.400 0.125 0.000 2.424 695 D HA 0.231 4.684 4.640 -0.312 0.000 0.244 695 D C 0.234 176.595 176.300 0.101 0.000 1.134 695 D CA 0.647 54.725 54.000 0.129 0.000 0.881 695 D CB 0.206 41.108 40.800 0.171 0.000 1.191 695 D HN 0.319 nan 8.370 nan 0.000 0.445 696 S N 0.875 116.617 115.700 0.070 0.000 2.564 696 S HA 0.316 4.599 4.470 -0.312 0.000 0.274 696 S C 0.470 175.115 174.600 0.074 0.000 1.124 696 S CA -0.913 57.334 58.200 0.079 0.000 0.869 696 S CB 1.064 64.307 63.200 0.072 0.000 1.105 696 S HN 0.293 nan 8.310 nan 0.000 0.472 697 F N 2.436 122.372 119.950 -0.024 0.000 2.069 697 F HA 0.028 4.367 4.527 -0.313 0.000 0.298 697 F C 2.434 178.229 175.800 -0.007 0.000 1.113 697 F CA 2.255 60.242 58.000 -0.022 0.000 1.214 697 F CB -0.947 38.045 39.000 -0.014 0.000 0.978 697 F HN 0.831 nan 8.300 nan 0.000 0.474 698 A N 0.447 123.216 122.820 -0.085 0.000 1.908 698 A HA -0.095 4.037 4.320 -0.312 0.000 0.218 698 A C 2.417 179.887 177.584 -0.188 0.000 1.181 698 A CA 2.134 54.058 52.037 -0.188 0.000 0.627 698 A CB -1.621 17.375 19.000 -0.006 0.000 0.818 698 A HN 0.566 nan 8.150 nan 0.000 0.445 699 A N -0.512 122.262 122.820 -0.078 0.000 1.897 699 A HA 0.071 4.204 4.320 -0.312 0.000 0.215 699 A C 2.172 179.763 177.584 0.011 0.000 1.181 699 A CA 1.294 53.329 52.037 -0.003 0.000 0.620 699 A CB -0.545 18.494 19.000 0.065 0.000 0.821 699 A HN 0.453 nan 8.150 nan 0.000 0.443 700 L N -0.536 120.646 121.223 -0.067 0.000 2.046 700 L HA -0.157 3.996 4.340 -0.312 0.000 0.208 700 L C 2.463 179.202 176.870 -0.219 0.000 1.077 700 L CA 0.764 55.503 54.840 -0.168 0.000 0.747 700 L CB -0.412 41.532 42.059 -0.193 0.000 0.896 700 L HN 0.307 nan 8.230 nan 0.000 0.432 701 L N -0.860 120.153 121.223 -0.349 0.000 2.109 701 L HA -0.120 4.033 4.340 -0.312 0.000 0.207 701 L C 2.658 179.328 176.870 -0.334 0.000 1.086 701 L CA 1.433 56.044 54.840 -0.382 0.000 0.760 701 L CB -0.978 40.695 42.059 -0.643 0.000 0.910 701 L HN 0.230 nan 8.230 nan 0.000 0.437 702 S N -0.480 115.049 115.700 -0.285 0.000 2.382 702 S HA -0.133 4.150 4.470 -0.312 0.000 0.228 702 S C 2.171 176.689 174.600 -0.138 0.000 1.027 702 S CA 1.365 59.433 58.200 -0.220 0.000 0.991 702 S CB 0.032 63.147 63.200 -0.141 0.000 0.823 702 S HN 0.387 nan 8.310 nan 0.000 0.469 703 S N 1.429 117.076 115.700 -0.088 0.000 2.387 703 S HA 0.128 4.411 4.470 -0.312 0.000 0.226 703 S C 1.767 176.298 174.600 -0.115 0.000 1.026 703 S CA 0.627 58.801 58.200 -0.043 0.000 0.972 703 S CB -0.293 62.923 63.200 0.026 0.000 0.814 703 S HN 0.350 nan 8.310 nan 0.000 0.477 704 L N 1.617 122.726 121.223 -0.191 0.000 2.056 704 L HA -0.131 4.022 4.340 -0.312 0.000 0.207 704 L C 2.174 178.965 176.870 -0.132 0.000 1.078 704 L CA 0.870 55.575 54.840 -0.226 0.000 0.749 704 L CB -0.595 41.290 42.059 -0.289 0.000 0.901 704 L HN 0.255 nan 8.230 nan 0.000 0.433 705 N N -0.064 118.544 118.700 -0.153 0.000 2.084 705 N HA -0.229 4.324 4.740 -0.312 0.000 0.190 705 N C 1.786 177.300 175.510 0.008 0.000 1.030 705 N CA 1.338 54.326 53.050 -0.104 0.000 0.849 705 N CB -0.245 38.077 38.487 -0.275 0.000 1.012 705 N HN 0.274 nan 8.380 nan 0.000 0.423 706 E N 0.914 121.106 120.200 -0.013 0.000 2.077 706 E HA -0.113 4.050 4.350 -0.312 0.000 0.193 706 E C 1.875 178.519 176.600 0.073 0.000 0.989 706 E CA 0.660 57.082 56.400 0.037 0.000 0.800 706 E CB -0.461 29.250 29.700 0.018 0.000 0.746 706 E HN 0.229 nan 8.360 nan 0.000 0.452 707 L N 0.052 121.303 121.223 0.046 0.000 2.083 707 L HA 0.064 4.217 4.340 -0.312 0.000 0.209 707 L C 2.170 179.128 176.870 0.147 0.000 1.083 707 L CA 2.334 57.218 54.840 0.074 0.000 0.752 707 L CB -1.040 41.033 42.059 0.023 0.000 0.899 707 L HN 0.251 nan 8.230 nan 0.000 0.433 708 G N -1.069 107.821 108.800 0.150 0.000 2.446 708 G HA2 -0.351 3.422 3.960 -0.312 0.000 0.217 708 G HA3 -0.351 3.422 3.960 -0.312 0.000 0.217 708 G C 1.520 176.751 174.900 0.552 0.000 1.168 708 G CA 0.859 46.131 45.100 0.286 0.000 0.771 708 G HN 0.521 nan 8.290 nan 0.000 0.551 709 E N 0.093 120.538 120.200 0.408 0.000 2.106 709 E HA -0.068 4.095 4.350 -0.312 0.000 0.192 709 E C 2.678 179.381 176.600 0.172 0.000 0.984 709 E CA 0.632 57.218 56.400 0.309 0.000 0.806 709 E CB -0.041 29.784 29.700 0.208 0.000 0.750 709 E HN 0.388 nan 8.360 nan 0.000 0.458 710 R N -0.029 120.572 120.500 0.168 0.000 2.096 710 R HA -0.129 4.024 4.340 -0.312 0.000 0.235 710 R C 2.518 178.948 176.300 0.216 0.000 1.127 710 R CA 1.599 57.788 56.100 0.150 0.000 0.968 710 R CB -0.181 30.207 30.300 0.148 0.000 0.861 710 R HN 0.331 nan 8.270 nan 0.000 0.440 711 Q N 0.370 120.320 119.800 0.251 0.000 2.119 711 Q HA -0.129 4.024 4.340 -0.312 0.000 0.201 711 Q C 2.161 178.277 176.000 0.194 0.000 0.972 711 Q CA 0.855 56.820 55.803 0.270 0.000 0.847 711 Q CB -0.146 28.757 28.738 0.274 0.000 0.903 711 Q HN 0.167 nan 8.270 nan 0.000 0.433 712 L N 0.645 121.936 121.223 0.113 0.000 2.081 712 L HA -0.180 3.973 4.340 -0.312 0.000 0.212 712 L C 2.107 178.857 176.870 -0.199 0.000 1.080 712 L CA 1.450 56.113 54.840 -0.295 0.000 0.754 712 L CB -0.560 41.022 42.059 -0.795 0.000 0.893 712 L HN -0.026 nan 8.230 nan 0.000 0.433 713 V N -0.368 119.467 119.914 -0.132 0.000 2.332 713 V HA -0.341 3.592 4.120 -0.312 0.000 0.248 713 V C 2.554 178.523 176.094 -0.208 0.000 1.055 713 V CA 2.124 64.308 62.300 -0.193 0.000 1.038 713 V CB -0.969 30.706 31.823 -0.248 0.000 0.651 713 V HN 0.589 nan 8.190 nan 0.000 0.450 714 H N -1.039 118.029 119.070 -0.004 0.000 2.436 714 H HA 0.030 4.399 4.556 -0.312 0.000 0.294 714 H C 2.377 177.738 175.328 0.056 0.000 1.048 714 H CA 1.495 57.559 56.048 0.025 0.000 1.353 714 H CB -0.026 29.749 29.762 0.022 0.000 1.414 714 H HN 0.320 nan 8.280 nan 0.000 0.536 715 V N 0.794 120.784 119.914 0.128 0.000 2.407 715 V HA -0.190 3.743 4.120 -0.312 0.000 0.248 715 V C 2.717 178.908 176.094 0.161 0.000 1.055 715 V CA 1.098 63.488 62.300 0.150 0.000 1.049 715 V CB -0.514 31.347 31.823 0.063 0.000 0.662 715 V HN 0.162 nan 8.190 nan 0.000 0.455 716 V N -0.242 119.676 119.914 0.008 0.000 2.295 716 V HA -0.263 3.670 4.120 -0.312 0.000 0.246 716 V C 2.406 178.479 176.094 -0.035 0.000 1.049 716 V CA 2.021 64.292 62.300 -0.047 0.000 1.024 716 V CB -0.682 31.088 31.823 -0.087 0.000 0.648 716 V HN 0.531 nan 8.190 nan 0.000 0.447 717 K N -1.201 119.205 120.400 0.010 0.000 2.097 717 K HA -0.231 3.902 4.320 -0.312 0.000 0.205 717 K C 1.942 178.572 176.600 0.049 0.000 1.050 717 K CA 1.903 58.202 56.287 0.021 0.000 0.938 717 K CB -0.302 32.221 32.500 0.038 0.000 0.718 717 K HN 0.641 nan 8.250 nan 0.000 0.442 718 W N 1.702 122.950 121.300 -0.086 0.000 2.354 718 W HA -0.202 4.272 4.660 -0.311 0.000 0.315 718 W C 2.185 178.582 176.519 -0.204 0.000 1.206 718 W CA 2.061 59.346 57.345 -0.101 0.000 1.290 718 W CB -0.546 28.871 29.460 -0.071 0.000 1.152 718 W HN 0.044 nan 8.180 nan 0.000 0.489 719 A N 0.890 123.446 122.820 -0.439 0.000 1.883 719 A HA -0.258 3.875 4.320 -0.312 0.000 0.217 719 A C 1.953 178.840 177.584 -1.161 0.000 1.186 719 A CA 2.232 53.608 52.037 -1.101 0.000 0.624 719 A CB -0.905 17.547 19.000 -0.913 0.000 0.822 719 A HN 0.426 nan 8.150 nan 0.000 0.444 720 K N -0.553 119.475 120.400 -0.620 0.000 2.442 720 K HA 0.065 4.198 4.320 -0.312 0.000 0.198 720 K C 1.502 178.039 176.600 -0.105 0.000 1.042 720 K CA 0.715 56.875 56.287 -0.212 0.000 0.958 720 K CB -0.156 32.332 32.500 -0.019 0.000 0.766 720 K HN 0.463 nan 8.250 nan 0.000 0.474 721 A N 0.476 123.170 122.820 -0.211 0.000 2.348 721 A HA 0.119 4.252 4.320 -0.312 0.000 0.224 721 A C 0.231 177.721 177.584 -0.158 0.000 1.227 721 A CA -0.268 51.693 52.037 -0.126 0.000 0.885 721 A CB 0.227 19.172 19.000 -0.092 0.000 0.933 721 A HN 0.042 nan 8.150 nan 0.000 0.506 722 L N 0.955 122.019 121.223 -0.265 0.000 2.426 722 L HA 0.340 4.492 4.340 -0.312 0.000 0.271 722 L C -2.360 174.571 176.870 0.102 0.000 1.169 722 L CA -2.043 52.696 54.840 -0.168 0.000 0.836 722 L CB 0.276 42.139 42.059 -0.326 0.000 1.112 722 L HN -0.020 nan 8.230 nan 0.000 0.465 723 P HA 0.162 nan 4.420 nan 0.000 0.261 723 P C 0.619 178.078 177.300 0.264 0.000 1.183 723 P CA 0.961 64.186 63.100 0.207 0.000 0.761 723 P CB 0.458 32.307 31.700 0.249 0.000 0.785 724 G N 2.901 111.790 108.800 0.148 0.000 2.184 724 G HA2 -0.386 3.387 3.960 -0.312 0.000 0.264 724 G HA3 -0.386 3.387 3.960 -0.312 0.000 0.264 724 G C 0.867 175.829 174.900 0.103 0.000 0.975 724 G CA 0.214 45.367 45.100 0.089 0.000 0.642 724 G HN 0.498 nan 8.290 nan 0.000 0.536 725 F N 1.712 121.690 119.950 0.047 0.000 2.202 725 F HA 0.014 4.354 4.527 -0.312 0.000 0.301 725 F C 2.552 178.366 175.800 0.023 0.000 1.082 725 F CA 1.989 60.025 58.000 0.061 0.000 1.313 725 F CB 0.044 39.069 39.000 0.042 0.000 1.024 725 F HN 0.133 nan 8.300 nan 0.000 0.495 726 R N 0.492 121.018 120.500 0.044 0.000 2.237 726 R HA -0.094 4.059 4.340 -0.312 0.000 0.219 726 R C 1.656 177.861 176.300 -0.158 0.000 1.080 726 R CA 1.062 57.129 56.100 -0.055 0.000 0.995 726 R CB -1.451 28.846 30.300 -0.006 0.000 0.875 726 R HN 0.516 nan 8.270 nan 0.000 0.462 727 N N 0.309 118.895 118.700 -0.190 0.000 2.223 727 N HA -0.066 4.487 4.740 -0.312 0.000 0.185 727 N C 0.291 175.621 175.510 -0.300 0.000 1.016 727 N CA 0.187 53.043 53.050 -0.322 0.000 0.863 727 N CB 0.010 38.291 38.487 -0.344 0.000 0.983 727 N HN 0.057 nan 8.380 nan 0.000 0.429 728 L N 1.313 122.415 121.223 -0.202 0.000 2.461 728 L HA -0.003 4.150 4.340 -0.312 0.000 0.272 728 L C 1.001 177.873 176.870 0.002 0.000 1.197 728 L CA -0.276 54.531 54.840 -0.055 0.000 0.836 728 L CB 0.218 42.151 42.059 -0.210 0.000 1.105 728 L HN 0.365 nan 8.230 nan 0.000 0.477 729 H N 1.637 120.743 119.070 0.060 0.000 2.897 729 H HA 0.001 4.370 4.556 -0.312 0.000 0.347 729 H C 0.855 176.169 175.328 -0.024 0.000 1.068 729 H CA -0.135 55.939 56.048 0.044 0.000 1.426 729 H CB 1.378 31.181 29.762 0.068 0.000 1.410 729 H HN 0.418 nan 8.280 nan 0.000 0.597 730 V N 4.374 124.227 119.914 -0.103 0.000 2.317 730 V HA -0.307 3.626 4.120 -0.312 0.000 0.251 730 V C 1.955 178.170 176.094 0.201 0.000 1.065 730 V CA 2.280 64.595 62.300 0.025 0.000 1.049 730 V CB -0.370 31.409 31.823 -0.073 0.000 0.651 730 V HN 0.712 nan 8.190 nan 0.000 0.450 731 D N -0.187 120.505 120.400 0.486 0.000 2.178 731 D HA -0.124 4.329 4.640 -0.312 0.000 0.202 731 D C 1.928 178.270 176.300 0.070 0.000 0.974 731 D CA 1.190 55.294 54.000 0.173 0.000 0.841 731 D CB -0.315 40.491 40.800 0.010 0.000 0.953 731 D HN 0.460 nan 8.370 nan 0.000 0.478 732 D N 0.434 120.892 120.400 0.098 0.000 2.183 732 D HA -0.084 4.368 4.640 -0.312 0.000 0.203 732 D C 2.069 178.396 176.300 0.045 0.000 0.969 732 D CA 0.509 54.537 54.000 0.046 0.000 0.842 732 D CB -0.134 40.710 40.800 0.074 0.000 0.957 732 D HN 0.362 nan 8.370 nan 0.000 0.484 733 Q N 0.228 120.035 119.800 0.010 0.000 2.030 733 Q HA -0.146 4.007 4.340 -0.312 0.000 0.204 733 Q C 2.268 178.379 176.000 0.185 0.000 0.986 733 Q CA 1.112 56.924 55.803 0.016 0.000 0.843 733 Q CB -0.183 28.534 28.738 -0.035 0.000 0.904 733 Q HN 0.286 nan 8.270 nan 0.000 0.420 734 M N 0.369 120.019 119.600 0.084 0.000 2.086 734 M HA -0.176 4.116 4.480 -0.312 0.000 0.261 734 M C 2.150 178.400 176.300 -0.083 0.000 1.067 734 M CA 1.771 57.083 55.300 0.020 0.000 1.116 734 M CB -0.153 32.444 32.600 -0.006 0.000 1.348 734 M HN 0.248 nan 8.290 nan 0.000 0.407 735 A N -0.258 122.472 122.820 -0.149 0.000 1.883 735 A HA -0.136 3.997 4.320 -0.312 0.000 0.217 735 A C 2.047 179.323 177.584 -0.512 0.000 1.186 735 A CA 1.991 53.758 52.037 -0.451 0.000 0.624 735 A CB -1.221 17.597 19.000 -0.303 0.000 0.822 735 A HN 0.427 nan 8.150 nan 0.000 0.444 736 V N 0.224 120.094 119.914 -0.073 0.000 2.343 736 V HA -0.277 3.655 4.120 -0.312 0.000 0.247 736 V C 2.424 178.588 176.094 0.117 0.000 1.051 736 V CA 2.063 64.445 62.300 0.136 0.000 1.036 736 V CB -0.650 31.352 31.823 0.299 0.000 0.654 736 V HN 0.571 nan 8.190 nan 0.000 0.451 737 I N -0.491 120.134 120.570 0.092 0.000 2.202 737 I HA -0.288 3.695 4.170 -0.312 0.000 0.242 737 I C 2.675 178.834 176.117 0.071 0.000 1.091 737 I CA 1.584 62.928 61.300 0.073 0.000 1.368 737 I CB -0.410 37.609 38.000 0.032 0.000 1.058 737 I HN 0.372 nan 8.210 nan 0.000 0.410 738 Q N -0.196 119.588 119.800 -0.027 0.000 2.079 738 Q HA -0.207 3.946 4.340 -0.312 0.000 0.200 738 Q C 2.236 178.364 176.000 0.213 0.000 0.974 738 Q CA 1.578 57.410 55.803 0.048 0.000 0.840 738 Q CB -0.223 28.455 28.738 -0.101 0.000 0.898 738 Q HN 0.486 nan 8.270 nan 0.000 0.430 739 Y N 0.325 120.725 120.300 0.167 0.000 2.242 739 Y HA -0.089 4.274 4.550 -0.312 0.000 0.291 739 Y C 2.448 178.468 175.900 0.200 0.000 1.137 739 Y CA 0.761 58.945 58.100 0.140 0.000 1.181 739 Y CB -0.368 38.130 38.460 0.064 0.000 0.989 739 Y HN -0.018 nan 8.280 nan 0.000 0.527 740 S N -1.077 114.826 115.700 0.338 0.000 2.527 740 S HA -0.102 4.181 4.470 -0.312 0.000 0.222 740 S C 1.531 176.315 174.600 0.308 0.000 0.985 740 S CA 0.083 58.438 58.200 0.259 0.000 0.921 740 S CB -0.402 62.897 63.200 0.166 0.000 0.772 740 S HN 0.596 nan 8.310 nan 0.000 0.529 741 W N 2.874 124.255 121.300 0.136 0.000 2.290 741 W HA -0.301 4.173 4.660 -0.311 0.000 0.328 741 W C 1.944 178.525 176.519 0.103 0.000 1.272 741 W CA 2.019 59.434 57.345 0.115 0.000 1.262 741 W CB -1.113 28.424 29.460 0.129 0.000 1.151 741 W HN 0.338 nan 8.180 nan 0.000 0.473 742 M N 1.086 120.746 119.600 0.099 0.000 2.067 742 M HA 0.007 4.300 4.480 -0.312 0.000 0.260 742 M C 2.320 178.595 176.300 -0.043 0.000 1.069 742 M CA 2.848 58.054 55.300 -0.157 0.000 1.117 742 M CB -1.485 30.901 32.600 -0.356 0.000 1.334 742 M HN 0.050 nan 8.290 nan 0.000 0.407 743 G N -0.072 108.740 108.800 0.021 0.000 2.440 743 G HA2 -0.192 3.581 3.960 -0.312 0.000 0.218 743 G HA3 -0.192 3.581 3.960 -0.312 0.000 0.218 743 G C 1.536 176.488 174.900 0.087 0.000 1.154 743 G CA 1.226 46.349 45.100 0.038 0.000 0.767 743 G HN 0.506 nan 8.290 nan 0.000 0.552 744 L N -0.235 121.051 121.223 0.104 0.000 2.046 744 L HA -0.073 4.080 4.340 -0.312 0.000 0.208 744 L C 3.132 180.071 176.870 0.115 0.000 1.077 744 L CA 1.151 56.045 54.840 0.090 0.000 0.747 744 L CB -0.297 41.801 42.059 0.065 0.000 0.896 744 L HN 0.234 nan 8.230 nan 0.000 0.432 745 M N -1.273 118.400 119.600 0.121 0.000 2.175 745 M HA -0.174 4.119 4.480 -0.312 0.000 0.264 745 M C 2.331 178.685 176.300 0.091 0.000 1.063 745 M CA 1.257 56.619 55.300 0.103 0.000 1.119 745 M CB -0.336 32.319 32.600 0.092 0.000 1.377 745 M HN 0.088 nan 8.290 nan 0.000 0.415 746 V N 0.066 120.032 119.914 0.087 0.000 2.287 746 V HA -0.282 3.651 4.120 -0.312 0.000 0.248 746 V C 2.159 178.378 176.094 0.209 0.000 1.053 746 V CA 1.959 64.311 62.300 0.087 0.000 1.027 746 V CB -0.742 31.123 31.823 0.071 0.000 0.646 746 V HN 0.327 nan 8.190 nan 0.000 0.447 747 F N 1.189 121.210 119.950 0.118 0.000 2.102 747 F HA -0.134 4.204 4.527 -0.316 0.000 0.298 747 F C 2.284 178.315 175.800 0.385 0.000 1.105 747 F CA 1.379 59.541 58.000 0.270 0.000 1.239 747 F CB -0.671 38.449 39.000 0.200 0.000 0.991 747 F HN 0.081 nan 8.300 nan 0.000 0.474 748 A N 0.015 123.024 122.820 0.316 0.000 1.930 748 A HA -0.172 3.961 4.320 -0.312 0.000 0.217 748 A C 2.314 179.944 177.584 0.077 0.000 1.175 748 A CA 1.547 53.731 52.037 0.244 0.000 0.627 748 A CB -0.786 18.311 19.000 0.163 0.000 0.815 748 A HN 0.453 nan 8.150 nan 0.000 0.443 749 M N 0.170 119.793 119.600 0.038 0.000 2.132 749 M HA -0.106 4.187 4.480 -0.312 0.000 0.263 749 M C 2.063 178.307 176.300 -0.094 0.000 1.065 749 M CA 1.913 57.167 55.300 -0.077 0.000 1.122 749 M CB -1.272 31.205 32.600 -0.205 0.000 1.365 749 M HN 0.397 nan 8.290 nan 0.000 0.411 750 G N -0.386 108.421 108.800 0.012 0.000 2.422 750 G HA2 -0.285 3.488 3.960 -0.312 0.000 0.218 750 G HA3 -0.285 3.488 3.960 -0.312 0.000 0.218 750 G C 1.452 176.373 174.900 0.034 0.000 1.146 750 G CA 0.621 45.789 45.100 0.114 0.000 0.769 750 G HN 0.707 nan 8.290 nan 0.000 0.547 751 W N 1.546 122.523 121.300 -0.539 0.000 2.381 751 W HA -0.014 4.456 4.660 -0.315 0.000 0.301 751 W C 2.474 178.616 176.519 -0.629 0.000 1.205 751 W CA 0.973 57.650 57.345 -1.113 0.000 1.285 751 W CB -0.076 28.299 29.460 -1.808 0.000 1.133 751 W HN 0.166 nan 8.180 nan 0.000 0.521 752 R N 0.246 120.519 120.500 -0.380 0.000 2.096 752 R HA -0.122 4.031 4.340 -0.312 0.000 0.235 752 R C 2.440 178.453 176.300 -0.479 0.000 1.127 752 R CA 1.878 57.715 56.100 -0.438 0.000 0.968 752 R CB -0.620 29.564 30.300 -0.193 0.000 0.861 752 R HN 0.047 nan 8.270 nan 0.000 0.440 753 S N 0.691 116.223 115.700 -0.280 0.000 2.383 753 S HA -0.135 4.148 4.470 -0.312 0.000 0.227 753 S C 1.458 175.909 174.600 -0.249 0.000 1.026 753 S CA 1.082 59.164 58.200 -0.197 0.000 0.981 753 S CB -0.273 62.855 63.200 -0.120 0.000 0.818 753 S HN 0.293 nan 8.310 nan 0.000 0.472 754 F N 3.186 122.871 119.950 -0.441 0.000 2.084 754 F HA -0.137 4.208 4.527 -0.304 0.000 0.296 754 F C 2.661 178.115 175.800 -0.577 0.000 1.111 754 F CA 1.948 59.662 58.000 -0.477 0.000 1.224 754 F CB -1.290 37.403 39.000 -0.510 0.000 0.991 754 F HN 0.287 nan 8.300 nan 0.000 0.471 755 T N -1.408 112.446 114.554 -1.167 0.000 2.857 755 T HA -0.119 4.044 4.350 -0.312 0.000 0.266 755 T C 1.780 176.008 174.700 -0.787 0.000 1.048 755 T CA 1.389 62.782 62.100 -1.177 0.000 1.139 755 T CB -0.611 67.567 68.868 -1.150 0.000 0.874 755 T HN 0.280 nan 8.240 nan 0.000 0.455 756 N N 1.516 119.793 118.700 -0.706 0.000 2.251 756 N HA 0.031 4.584 4.740 -0.312 0.000 0.181 756 N C 1.553 176.821 175.510 -0.403 0.000 1.019 756 N CA 1.613 54.298 53.050 -0.607 0.000 0.862 756 N CB 0.282 38.173 38.487 -0.993 0.000 0.992 756 N HN 0.588 nan 8.380 nan 0.000 0.429 757 V N -2.353 117.359 119.914 -0.337 0.000 3.111 757 V HA 0.340 4.273 4.120 -0.312 0.000 0.343 757 V C 0.204 176.192 176.094 -0.177 0.000 1.417 757 V CA -0.550 61.639 62.300 -0.186 0.000 1.142 757 V CB -0.448 31.343 31.823 -0.054 0.000 1.114 757 V HN 0.073 nan 8.190 nan 0.000 0.520 758 N N 2.043 120.577 118.700 -0.277 0.000 2.708 758 N HA -0.286 4.267 4.740 -0.312 0.000 0.251 758 N C 0.615 176.075 175.510 -0.083 0.000 1.017 758 N CA 1.095 54.021 53.050 -0.206 0.000 0.742 758 N CB -1.387 37.005 38.487 -0.160 0.000 0.943 758 N HN 1.045 nan 8.380 nan 0.000 0.539 759 S N -2.924 112.726 115.700 -0.083 0.000 3.270 759 S HA -0.309 3.974 4.470 -0.312 0.000 0.293 759 S C 1.175 175.746 174.600 -0.047 0.000 1.278 759 S CA 1.271 59.430 58.200 -0.068 0.000 1.038 759 S CB -1.003 62.136 63.200 -0.102 0.000 1.218 759 S HN 0.717 nan 8.310 nan 0.000 0.659 760 R N 0.411 120.891 120.500 -0.033 0.000 2.115 760 R HA 0.265 4.418 4.340 -0.312 0.000 0.226 760 R C 0.766 177.081 176.300 0.024 0.000 1.100 760 R CA 1.588 57.687 56.100 -0.001 0.000 0.980 760 R CB 0.061 30.360 30.300 -0.001 0.000 0.875 760 R HN 0.666 nan 8.270 nan 0.000 0.445 761 M N -1.160 118.457 119.600 0.029 0.000 2.716 761 M HA 0.329 4.622 4.480 -0.312 0.000 0.278 761 M C -1.239 175.087 176.300 0.042 0.000 1.281 761 M CA -1.009 54.334 55.300 0.071 0.000 0.814 761 M CB 2.334 35.001 32.600 0.111 0.000 1.719 761 M HN -0.245 nan 8.290 nan 0.000 0.457 762 L N 1.260 122.518 121.223 0.058 0.000 2.257 762 L HA 0.326 4.479 4.340 -0.312 0.000 0.290 762 L C -1.138 175.687 176.870 -0.076 0.000 1.044 762 L CA -0.419 54.348 54.840 -0.121 0.000 0.810 762 L CB 0.462 42.339 42.059 -0.303 0.000 1.193 762 L HN 0.567 nan 8.230 nan 0.000 0.425 763 Y N 3.534 123.692 120.300 -0.236 0.000 2.736 763 Y HA 0.152 4.515 4.550 -0.312 0.000 0.339 763 Y C 0.821 176.615 175.900 -0.176 0.000 1.301 763 Y CA -0.089 57.928 58.100 -0.138 0.000 1.676 763 Y CB -0.109 38.266 38.460 -0.143 0.000 1.725 763 Y HN 0.500 nan 8.280 nan 0.000 0.466 764 F N 2.020 121.874 119.950 -0.161 0.000 2.171 764 F HA 0.014 4.355 4.527 -0.309 0.000 0.300 764 F C 1.446 177.162 175.800 -0.140 0.000 1.090 764 F CA 1.196 59.090 58.000 -0.178 0.000 1.293 764 F CB -0.115 38.697 39.000 -0.314 0.000 1.013 764 F HN 0.393 nan 8.300 nan 0.000 0.486 765 A N -1.941 120.823 122.820 -0.094 0.000 2.601 765 A HA 0.481 4.614 4.320 -0.312 0.000 0.291 765 A C -2.162 175.102 177.584 -0.535 0.000 1.075 765 A CA -1.022 50.913 52.037 -0.171 0.000 0.671 765 A CB 0.202 19.178 19.000 -0.040 0.000 1.277 765 A HN -0.169 nan 8.150 nan 0.000 0.417 766 P HA -0.118 nan 4.420 nan 0.000 0.218 766 P C 0.342 177.508 177.300 -0.224 0.000 1.148 766 P CA 1.912 64.808 63.100 -0.340 0.000 0.822 766 P CB 0.097 31.790 31.700 -0.012 0.000 0.784 767 D N -1.682 118.647 120.400 -0.119 0.000 2.388 767 D HA 0.119 4.572 4.640 -0.312 0.000 0.221 767 D C 0.055 176.359 176.300 0.007 0.000 1.133 767 D CA -0.165 53.819 54.000 -0.026 0.000 0.831 767 D CB -0.294 40.520 40.800 0.023 0.000 0.962 767 D HN 0.095 nan 8.370 nan 0.000 0.502 768 L N 0.799 121.985 121.223 -0.061 0.000 2.420 768 L HA 0.264 4.417 4.340 -0.312 0.000 0.260 768 L C -1.654 175.273 176.870 0.094 0.000 1.508 768 L CA -0.545 54.296 54.840 0.003 0.000 0.835 768 L CB 1.457 43.483 42.059 -0.054 0.000 1.018 768 L HN -0.202 nan 8.230 nan 0.000 0.520 769 V N 2.750 122.731 119.914 0.112 0.000 2.394 769 V HA 0.451 4.384 4.120 -0.312 0.000 0.282 769 V C -0.257 176.086 176.094 0.413 0.000 1.031 769 V CA -0.355 62.050 62.300 0.175 0.000 0.881 769 V CB 1.309 33.150 31.823 0.030 0.000 0.982 769 V HN 0.265 nan 8.190 nan 0.000 0.451 770 F N 5.085 125.132 119.950 0.162 0.000 2.405 770 F HA 0.460 4.799 4.527 -0.313 0.000 0.355 770 F C 0.638 176.509 175.800 0.119 0.000 1.121 770 F CA -1.305 56.788 58.000 0.154 0.000 1.112 770 F CB 1.078 40.247 39.000 0.282 0.000 1.126 770 F HN 0.676 nan 8.300 nan 0.000 0.481 771 N N 1.578 120.399 118.700 0.201 0.000 2.491 771 N HA 0.187 4.740 4.740 -0.312 0.000 0.279 771 N C 0.662 176.282 175.510 0.183 0.000 1.236 771 N CA -0.593 52.556 53.050 0.165 0.000 0.982 771 N CB 0.405 38.969 38.487 0.128 0.000 1.194 771 N HN 0.443 nan 8.380 nan 0.000 0.582 772 E N -1.065 119.250 120.200 0.193 0.000 2.160 772 E HA -0.231 3.932 4.350 -0.312 0.000 0.195 772 E C 1.136 177.899 176.600 0.271 0.000 0.991 772 E CA 1.096 57.651 56.400 0.259 0.000 0.810 772 E CB -0.362 29.497 29.700 0.266 0.000 0.742 772 E HN 0.625 nan 8.360 nan 0.000 0.466 773 Y N 1.624 121.974 120.300 0.082 0.000 2.181 773 Y HA -0.216 4.146 4.550 -0.313 0.000 0.288 773 Y C 2.487 178.403 175.900 0.026 0.000 1.146 773 Y CA 1.819 59.944 58.100 0.041 0.000 1.164 773 Y CB -0.105 38.350 38.460 -0.008 0.000 0.982 773 Y HN -0.154 nan 8.280 nan 0.000 0.515 774 R N -0.439 120.004 120.500 -0.094 0.000 2.092 774 R HA -0.116 4.037 4.340 -0.312 0.000 0.231 774 R C 2.344 178.424 176.300 -0.367 0.000 1.119 774 R CA 1.709 57.529 56.100 -0.468 0.000 0.970 774 R CB -0.258 29.529 30.300 -0.854 0.000 0.864 774 R HN 0.403 nan 8.270 nan 0.000 0.440 775 M N -0.869 118.740 119.600 0.016 0.000 2.108 775 M HA -0.241 4.052 4.480 -0.312 0.000 0.261 775 M C 2.260 178.727 176.300 0.278 0.000 1.066 775 M CA 1.686 57.147 55.300 0.268 0.000 1.107 775 M CB -0.532 32.229 32.600 0.268 0.000 1.356 775 M HN 0.327 nan 8.290 nan 0.000 0.406 776 H N 0.522 119.687 119.070 0.159 0.000 2.333 776 H HA -0.112 4.256 4.556 -0.313 0.000 0.302 776 H C 1.968 177.249 175.328 -0.079 0.000 1.075 776 H CA 1.699 57.774 56.048 0.045 0.000 1.348 776 H CB 0.012 29.724 29.762 -0.083 0.000 1.393 776 H HN 0.265 nan 8.280 nan 0.000 0.509 777 K N 0.669 120.994 120.400 -0.124 0.000 2.147 777 K HA -0.089 4.044 4.320 -0.312 0.000 0.205 777 K C 2.329 178.940 176.600 0.018 0.000 1.049 777 K CA 1.308 57.502 56.287 -0.155 0.000 0.936 777 K CB 0.018 32.326 32.500 -0.321 0.000 0.722 777 K HN 0.311 nan 8.250 nan 0.000 0.446 778 S N 0.152 115.868 115.700 0.027 0.000 2.515 778 S HA -0.040 4.242 4.470 -0.312 0.000 0.231 778 S C 0.486 175.277 174.600 0.318 0.000 0.987 778 S CA 0.487 58.807 58.200 0.200 0.000 0.936 778 S CB -0.289 63.016 63.200 0.175 0.000 0.766 778 S HN 0.397 nan 8.310 nan 0.000 0.528 779 R N -0.704 119.866 120.500 0.117 0.000 3.878 779 R HA -0.135 4.018 4.340 -0.312 0.000 0.330 779 R C -0.286 176.027 176.300 0.021 0.000 1.186 779 R CA 1.418 57.562 56.100 0.073 0.000 0.885 779 R CB -2.461 27.925 30.300 0.142 0.000 1.377 779 R HN 0.541 nan 8.270 nan 0.000 0.523 780 M N -1.144 118.402 119.600 -0.090 0.000 2.785 780 M HA 0.142 4.435 4.480 -0.312 0.000 0.374 780 M C 0.840 177.117 176.300 -0.038 0.000 1.221 780 M CA -0.235 54.893 55.300 -0.286 0.000 0.912 780 M CB 0.329 32.632 32.600 -0.496 0.000 1.355 780 M HN 0.148 nan 8.290 nan 0.000 0.513 781 Y N 1.924 122.198 120.300 -0.044 0.000 2.081 781 Y HA -0.349 4.014 4.550 -0.312 0.000 0.280 781 Y C 2.636 178.552 175.900 0.027 0.000 1.163 781 Y CA 2.742 60.856 58.100 0.023 0.000 1.135 781 Y CB -0.003 38.480 38.460 0.039 0.000 0.970 781 Y HN 0.457 nan 8.280 nan 0.000 0.498 782 S N -0.225 115.566 115.700 0.152 0.000 2.365 782 S HA -0.331 3.952 4.470 -0.312 0.000 0.225 782 S C 1.748 176.324 174.600 -0.039 0.000 1.039 782 S CA 1.677 59.917 58.200 0.066 0.000 1.033 782 S CB -0.816 62.444 63.200 0.101 0.000 0.887 782 S HN 0.587 nan 8.310 nan 0.000 0.447 783 Q N 0.657 120.429 119.800 -0.047 0.000 2.084 783 Q HA 0.035 4.188 4.340 -0.312 0.000 0.202 783 Q C 2.544 178.496 176.000 -0.079 0.000 0.978 783 Q CA 1.696 57.462 55.803 -0.061 0.000 0.844 783 Q CB -1.061 27.625 28.738 -0.086 0.000 0.898 783 Q HN 0.680 nan 8.270 nan 0.000 0.426 784 C N -0.609 118.632 119.300 -0.098 0.000 2.429 784 C HA -0.083 4.190 4.460 -0.312 0.000 0.277 784 C C 2.589 177.490 174.990 -0.148 0.000 1.262 784 C CA 0.521 59.487 59.018 -0.087 0.000 1.733 784 C CB -0.786 26.943 27.740 -0.019 0.000 2.010 784 C HN 0.348 nan 8.230 nan 0.000 0.483 785 V N 0.823 120.586 119.914 -0.253 0.000 2.407 785 V HA -0.203 3.730 4.120 -0.312 0.000 0.248 785 V C 2.529 178.584 176.094 -0.065 0.000 1.055 785 V CA 1.781 63.957 62.300 -0.205 0.000 1.049 785 V CB -0.657 31.005 31.823 -0.268 0.000 0.662 785 V HN 0.521 nan 8.190 nan 0.000 0.455 786 R N -0.624 119.842 120.500 -0.056 0.000 2.115 786 R HA -0.028 4.125 4.340 -0.312 0.000 0.230 786 R C 2.265 178.565 176.300 0.001 0.000 1.111 786 R CA 1.346 57.435 56.100 -0.018 0.000 0.976 786 R CB -0.295 29.988 30.300 -0.029 0.000 0.870 786 R HN 0.448 nan 8.270 nan 0.000 0.445 787 M N -0.239 119.339 119.600 -0.037 0.000 2.319 787 M HA -0.078 4.215 4.480 -0.312 0.000 0.265 787 M C 2.379 178.644 176.300 -0.059 0.000 1.068 787 M CA 1.213 56.484 55.300 -0.049 0.000 1.118 787 M CB -0.154 32.384 32.600 -0.103 0.000 1.395 787 M HN 0.070 nan 8.290 nan 0.000 0.435 788 R N -0.338 120.126 120.500 -0.061 0.000 2.092 788 R HA -0.181 3.972 4.340 -0.312 0.000 0.231 788 R C 2.332 178.578 176.300 -0.090 0.000 1.119 788 R CA 1.315 57.371 56.100 -0.073 0.000 0.970 788 R CB -0.365 29.901 30.300 -0.056 0.000 0.864 788 R HN 0.423 nan 8.270 nan 0.000 0.440 789 H N 0.683 119.682 119.070 -0.118 0.000 2.389 789 H HA -0.133 4.222 4.556 -0.335 0.000 0.299 789 H C 1.976 177.170 175.328 -0.223 0.000 1.081 789 H CA 1.617 57.586 56.048 -0.132 0.000 1.345 789 H CB 0.068 29.819 29.762 -0.018 0.000 1.393 789 H HN 0.246 nan 8.280 nan 0.000 0.520 790 L N 0.417 121.640 121.223 -0.000 0.000 2.017 790 L HA -0.144 4.009 4.340 -0.312 0.000 0.208 790 L C 2.792 179.496 176.870 -0.277 0.000 1.073 790 L CA 2.180 56.949 54.840 -0.118 0.000 0.745 790 L CB -1.231 40.804 42.059 -0.040 0.000 0.894 790 L HN 0.164 nan 8.230 nan 0.000 0.432 791 S N -0.990 114.628 115.700 -0.136 0.000 2.365 791 S HA -0.289 3.994 4.470 -0.312 0.000 0.225 791 S C 1.956 176.385 174.600 -0.284 0.000 1.039 791 S CA 1.843 60.021 58.200 -0.037 0.000 1.033 791 S CB -0.314 62.851 63.200 -0.059 0.000 0.887 791 S HN 0.729 nan 8.310 nan 0.000 0.447 792 Q N 0.082 119.534 119.800 -0.581 0.000 2.167 792 Q HA -0.077 4.076 4.340 -0.312 0.000 0.202 792 Q C 2.224 177.394 176.000 -1.383 0.000 0.970 792 Q CA 1.181 56.309 55.803 -1.126 0.000 0.855 792 Q CB -0.195 27.558 28.738 -1.642 0.000 0.911 792 Q HN 0.558 nan 8.270 nan 0.000 0.438 793 E N 0.367 120.002 120.200 -0.941 0.000 2.118 793 E HA -0.164 3.999 4.350 -0.312 0.000 0.195 793 E C 1.746 178.065 176.600 -0.468 0.000 0.992 793 E CA 0.938 57.032 56.400 -0.509 0.000 0.804 793 E CB -0.153 29.353 29.700 -0.324 0.000 0.741 793 E HN 0.335 nan 8.360 nan 0.000 0.458 794 F N 0.614 120.247 119.950 -0.529 0.000 2.161 794 F HA -0.107 4.237 4.527 -0.304 0.000 0.300 794 F C 2.471 177.657 175.800 -1.023 0.000 1.089 794 F CA 1.393 59.028 58.000 -0.609 0.000 1.282 794 F CB -0.809 37.805 39.000 -0.642 0.000 1.010 794 F HN 0.075 nan 8.300 nan 0.000 0.485 795 G N -1.283 106.769 108.800 -1.247 0.000 2.408 795 G HA2 -0.166 3.607 3.960 -0.312 0.000 0.213 795 G HA3 -0.166 3.607 3.960 -0.312 0.000 0.213 795 G C 1.398 176.185 174.900 -0.187 0.000 1.177 795 G CA 0.308 44.862 45.100 -0.911 0.000 0.802 795 G HN 0.225 nan 8.290 nan 0.000 0.533 796 W N 0.983 122.156 121.300 -0.212 0.000 2.338 796 W HA 0.107 4.779 4.660 0.021 0.000 0.304 796 W C 2.253 178.729 176.519 -0.072 0.000 1.212 796 W CA 0.381 57.659 57.345 -0.112 0.000 1.264 796 W CB -1.037 28.352 29.460 -0.120 0.000 1.142 796 W HN 0.128 nan 8.180 nan 0.000 0.512 797 L N 0.105 121.409 121.223 0.135 0.000 2.591 797 L HA 0.032 4.185 4.340 -0.312 0.000 0.228 797 L C 0.728 177.657 176.870 0.098 0.000 1.133 797 L CA 0.352 55.254 54.840 0.103 0.000 0.880 797 L CB -0.831 41.272 42.059 0.073 0.000 1.033 797 L HN 0.010 nan 8.230 nan 0.000 0.450 798 Q N 0.857 120.702 119.800 0.074 0.000 2.451 798 Q HA -0.202 3.950 4.340 -0.312 0.000 0.305 798 Q C -0.284 175.818 176.000 0.170 0.000 1.345 798 Q CA 0.180 56.050 55.803 0.112 0.000 0.854 798 Q CB -1.110 27.700 28.738 0.120 0.000 1.162 798 Q HN 0.296 nan 8.270 nan 0.000 0.440 799 I N 1.561 122.260 120.570 0.215 0.000 2.668 799 I HA -0.013 3.970 4.170 -0.312 0.000 0.285 799 I C 1.659 178.013 176.117 0.396 0.000 1.168 799 I CA 0.928 62.428 61.300 0.334 0.000 1.424 799 I CB -0.005 38.318 38.000 0.539 0.000 1.377 799 I HN 0.251 nan 8.210 nan 0.000 0.560 800 T N 4.662 119.390 114.554 0.289 0.000 2.849 800 T HA 0.290 4.452 4.350 -0.312 0.000 0.284 800 T C -1.776 173.055 174.700 0.219 0.000 1.004 800 T CA -1.575 60.688 62.100 0.271 0.000 1.021 800 T CB 1.310 70.287 68.868 0.182 0.000 1.013 800 T HN 0.316 nan 8.240 nan 0.000 0.527 801 P HA -0.071 nan 4.420 nan 0.000 0.218 801 P C 1.445 178.752 177.300 0.011 0.000 1.148 801 P CA 0.974 64.097 63.100 0.039 0.000 0.822 801 P CB 0.048 31.854 31.700 0.176 0.000 0.784 802 Q N -0.495 119.350 119.800 0.074 0.000 2.172 802 Q HA -0.104 4.049 4.340 -0.312 0.000 0.200 802 Q C 2.008 178.062 176.000 0.090 0.000 0.964 802 Q CA 1.310 57.159 55.803 0.076 0.000 0.855 802 Q CB -0.718 28.075 28.738 0.092 0.000 0.918 802 Q HN 0.401 nan 8.270 nan 0.000 0.444 803 E N -0.398 119.871 120.200 0.116 0.000 2.072 803 E HA -0.155 4.008 4.350 -0.312 0.000 0.191 803 E C 1.567 178.253 176.600 0.144 0.000 0.985 803 E CA 0.808 57.296 56.400 0.148 0.000 0.801 803 E CB -0.200 29.608 29.700 0.180 0.000 0.750 803 E HN 0.313 nan 8.360 nan 0.000 0.452 804 F N 1.762 121.651 119.950 -0.102 0.000 2.095 804 F HA -0.208 4.131 4.527 -0.314 0.000 0.298 804 F C 1.868 177.619 175.800 -0.081 0.000 1.104 804 F CA 1.386 59.242 58.000 -0.240 0.000 1.232 804 F CB -0.265 38.033 39.000 -1.170 0.000 0.987 804 F HN -0.095 nan 8.300 nan 0.000 0.475 805 L N -0.638 120.396 121.223 -0.314 0.000 2.017 805 L HA -0.278 3.875 4.340 -0.312 0.000 0.208 805 L C 2.859 179.686 176.870 -0.072 0.000 1.073 805 L CA 1.515 56.189 54.840 -0.277 0.000 0.745 805 L CB -1.088 40.930 42.059 -0.067 0.000 0.894 805 L HN 0.431 nan 8.230 nan 0.000 0.432 806 C N 0.039 119.379 119.300 0.066 0.000 2.440 806 C HA -0.127 4.146 4.460 -0.312 0.000 0.278 806 C C 2.904 178.020 174.990 0.210 0.000 1.295 806 C CA 0.592 59.754 59.018 0.241 0.000 1.738 806 C CB -0.473 27.446 27.740 0.299 0.000 1.987 806 C HN 0.441 nan 8.230 nan 0.000 0.492 807 M N 0.263 119.934 119.600 0.119 0.000 2.117 807 M HA -0.149 4.144 4.480 -0.312 0.000 0.262 807 M C 2.291 178.541 176.300 -0.084 0.000 1.065 807 M CA 1.918 57.253 55.300 0.058 0.000 1.114 807 M CB -0.565 32.123 32.600 0.147 0.000 1.361 807 M HN 0.366 nan 8.290 nan 0.000 0.408 808 K N 0.678 121.029 120.400 -0.082 0.000 2.057 808 K HA -0.113 4.020 4.320 -0.312 0.000 0.207 808 K C 1.951 178.600 176.600 0.082 0.000 1.049 808 K CA 1.443 57.662 56.287 -0.113 0.000 0.931 808 K CB -0.079 32.234 32.500 -0.312 0.000 0.714 808 K HN 0.269 nan 8.250 nan 0.000 0.440 809 A N 1.260 124.218 122.820 0.230 0.000 1.902 809 A HA -0.134 3.999 4.320 -0.312 0.000 0.217 809 A C 2.102 179.728 177.584 0.070 0.000 1.181 809 A CA 1.138 53.338 52.037 0.270 0.000 0.623 809 A CB -0.627 18.624 19.000 0.418 0.000 0.818 809 A HN 0.402 nan 8.150 nan 0.000 0.443 810 L N -0.632 120.710 121.223 0.199 0.000 2.131 810 L HA -0.134 4.019 4.340 -0.312 0.000 0.210 810 L C 2.470 179.381 176.870 0.069 0.000 1.092 810 L CA 1.089 56.064 54.840 0.226 0.000 0.759 810 L CB -0.264 41.949 42.059 0.256 0.000 0.903 810 L HN 0.444 nan 8.230 nan 0.000 0.435 811 L N -0.649 120.549 121.223 -0.043 0.000 2.079 811 L HA -0.277 3.876 4.340 -0.312 0.000 0.210 811 L C 2.497 179.315 176.870 -0.086 0.000 1.081 811 L CA 0.929 55.710 54.840 -0.099 0.000 0.752 811 L CB -0.257 41.689 42.059 -0.188 0.000 0.896 811 L HN 0.326 nan 8.230 nan 0.000 0.433 812 L N -0.751 120.352 121.223 -0.198 0.000 2.191 812 L HA -0.163 3.990 4.340 -0.312 0.000 0.212 812 L C 0.984 177.599 176.870 -0.425 0.000 1.103 812 L CA 1.744 56.361 54.840 -0.372 0.000 0.769 812 L CB -0.349 41.283 42.059 -0.711 0.000 0.908 812 L HN 0.054 nan 8.230 nan 0.000 0.438 813 F N -1.018 118.978 119.950 0.076 0.000 2.983 813 F HA 0.345 4.685 4.527 -0.312 0.000 0.307 813 F C 1.254 177.181 175.800 0.213 0.000 1.218 813 F CA -0.246 57.835 58.000 0.135 0.000 1.323 813 F CB -0.487 38.348 39.000 -0.274 0.000 0.989 813 F HN -0.071 nan 8.300 nan 0.000 0.509 814 S N 0.824 116.665 115.700 0.235 0.000 2.855 814 S HA 0.393 4.676 4.470 -0.312 0.000 0.249 814 S C -0.065 174.549 174.600 0.023 0.000 1.033 814 S CA -0.186 58.069 58.200 0.092 0.000 1.038 814 S CB 0.286 63.465 63.200 -0.034 0.000 0.960 814 S HN 0.355 nan 8.310 nan 0.000 0.548 815 I N 2.315 122.942 120.570 0.094 0.000 2.611 815 I HA 0.530 4.513 4.170 -0.312 0.000 0.287 815 I C -1.793 174.285 176.117 -0.066 0.000 1.184 815 I CA -1.015 60.275 61.300 -0.017 0.000 1.054 815 I CB 1.220 39.225 38.000 0.009 0.000 1.257 815 I HN 0.217 nan 8.210 nan 0.000 0.435 816 I N 4.623 125.083 120.570 -0.183 0.000 3.074 816 I HA 0.763 4.746 4.170 -0.312 0.000 0.310 816 I C -2.943 173.006 176.117 -0.280 0.000 1.153 816 I CA -2.635 58.503 61.300 -0.270 0.000 0.993 816 I CB 2.112 39.890 38.000 -0.369 0.000 1.237 816 I HN 0.214 nan 8.210 nan 0.000 0.443 817 P HA 0.236 nan 4.420 nan 0.000 0.278 817 P C 0.735 177.948 177.300 -0.145 0.000 1.238 817 P CA -0.454 62.523 63.100 -0.207 0.000 0.794 817 P CB 1.552 33.174 31.700 -0.130 0.000 0.955 818 V N 1.458 121.300 119.914 -0.120 0.000 2.427 818 V HA -0.184 3.749 4.120 -0.312 0.000 0.248 818 V C 1.197 177.247 176.094 -0.073 0.000 1.051 818 V CA 1.916 64.164 62.300 -0.086 0.000 1.048 818 V CB -0.945 30.835 31.823 -0.071 0.000 0.666 818 V HN 0.538 nan 8.190 nan 0.000 0.456 819 D N 0.263 120.620 120.400 -0.072 0.000 2.363 819 D HA 0.267 4.720 4.640 -0.312 0.000 0.226 819 D C 1.147 177.407 176.300 -0.066 0.000 1.020 819 D CA 1.115 55.079 54.000 -0.060 0.000 0.892 819 D CB -0.151 40.618 40.800 -0.051 0.000 0.900 819 D HN 0.528 nan 8.370 nan 0.000 0.531 820 G N -0.033 108.718 108.800 -0.082 0.000 2.787 820 G HA2 -0.224 3.549 3.960 -0.312 0.000 0.685 820 G HA3 -0.224 3.549 3.960 -0.312 0.000 0.685 820 G C -0.347 174.495 174.900 -0.096 0.000 1.437 820 G CA -0.731 44.313 45.100 -0.094 0.000 0.872 820 G HN 0.207 nan 8.290 nan 0.000 0.566 821 L N 1.016 122.170 121.223 -0.115 0.000 2.469 821 L HA 0.383 4.535 4.340 -0.312 0.000 0.253 821 L C 1.971 178.778 176.870 -0.105 0.000 1.143 821 L CA -1.138 53.639 54.840 -0.105 0.000 0.804 821 L CB 0.469 42.456 42.059 -0.119 0.000 1.214 821 L HN 0.588 nan 8.230 nan 0.000 0.476 822 K N 0.530 120.846 120.400 -0.139 0.000 2.032 822 K HA -0.100 4.033 4.320 -0.312 0.000 0.209 822 K C 0.174 176.704 176.600 -0.118 0.000 1.048 822 K CA 1.556 57.728 56.287 -0.191 0.000 0.927 822 K CB -0.415 31.808 32.500 -0.462 0.000 0.712 822 K HN 0.429 nan 8.250 nan 0.000 0.441 823 N N 0.928 119.593 118.700 -0.059 0.000 2.851 823 N HA 0.061 4.614 4.740 -0.312 0.000 0.248 823 N C 0.341 175.826 175.510 -0.041 0.000 1.221 823 N CA -0.119 52.869 53.050 -0.104 0.000 0.847 823 N CB 1.517 39.976 38.487 -0.047 0.000 1.150 823 N HN -0.041 nan 8.380 nan 0.000 0.507 824 Q N 1.451 121.216 119.800 -0.059 0.000 2.124 824 Q HA -0.023 4.130 4.340 -0.312 0.000 0.202 824 Q C 1.153 177.196 176.000 0.072 0.000 0.977 824 Q CA 1.777 57.588 55.803 0.014 0.000 0.850 824 Q CB 0.227 28.948 28.738 -0.027 0.000 0.901 824 Q HN 0.375 nan 8.270 nan 0.000 0.429 825 K N -0.816 119.552 120.400 -0.054 0.000 2.063 825 K HA -0.140 3.993 4.320 -0.312 0.000 0.208 825 K C 1.820 178.481 176.600 0.101 0.000 1.048 825 K CA 1.331 57.597 56.287 -0.034 0.000 0.928 825 K CB -0.245 32.163 32.500 -0.152 0.000 0.713 825 K HN 0.199 nan 8.250 nan 0.000 0.442 826 F N 0.192 120.175 119.950 0.055 0.000 2.171 826 F HA -0.152 4.188 4.527 -0.312 0.000 0.300 826 F C 2.166 177.979 175.800 0.022 0.000 1.090 826 F CA 0.576 58.592 58.000 0.025 0.000 1.293 826 F CB -1.004 38.011 39.000 0.024 0.000 1.013 826 F HN -0.019 nan 8.300 nan 0.000 0.486 827 F N 1.361 121.395 119.950 0.139 0.000 2.146 827 F HA -0.194 4.145 4.527 -0.313 0.000 0.298 827 F C 2.126 177.932 175.800 0.009 0.000 1.096 827 F CA 1.675 59.706 58.000 0.052 0.000 1.275 827 F CB -0.415 38.628 39.000 0.072 0.000 1.008 827 F HN -0.152 nan 8.300 nan 0.000 0.480 828 D N 0.297 120.809 120.400 0.186 0.000 2.144 828 D HA -0.167 4.286 4.640 -0.312 0.000 0.199 828 D C 2.182 178.447 176.300 -0.058 0.000 0.984 828 D CA 1.173 55.212 54.000 0.065 0.000 0.834 828 D CB -0.381 40.487 40.800 0.113 0.000 0.955 828 D HN 0.369 nan 8.370 nan 0.000 0.465 829 E N 0.308 120.494 120.200 -0.023 0.000 2.047 829 E HA -0.113 4.049 4.350 -0.312 0.000 0.191 829 E C 2.208 178.730 176.600 -0.130 0.000 0.987 829 E CA 0.195 56.571 56.400 -0.041 0.000 0.799 829 E CB -0.350 29.365 29.700 0.025 0.000 0.752 829 E HN 0.193 nan 8.360 nan 0.000 0.449 830 L N 1.483 122.572 121.223 -0.223 0.000 2.017 830 L HA -0.163 3.990 4.340 -0.312 0.000 0.208 830 L C 2.601 179.226 176.870 -0.408 0.000 1.073 830 L CA 1.825 56.458 54.840 -0.346 0.000 0.745 830 L CB -0.458 41.263 42.059 -0.563 0.000 0.894 830 L HN 0.000 nan 8.230 nan 0.000 0.432 831 R N -0.798 119.348 120.500 -0.590 0.000 2.091 831 R HA -0.236 3.916 4.340 -0.312 0.000 0.238 831 R C 2.385 178.628 176.300 -0.094 0.000 1.136 831 R CA 2.183 58.046 56.100 -0.395 0.000 0.959 831 R CB -0.437 29.602 30.300 -0.434 0.000 0.856 831 R HN 0.485 nan 8.270 nan 0.000 0.437 832 M N 0.598 120.142 119.600 -0.093 0.000 2.117 832 M HA -0.192 4.101 4.480 -0.312 0.000 0.262 832 M C 1.292 177.568 176.300 -0.039 0.000 1.065 832 M CA 2.124 57.409 55.300 -0.026 0.000 1.114 832 M CB -0.188 32.392 32.600 -0.032 0.000 1.361 832 M HN 0.300 nan 8.290 nan 0.000 0.408 833 N N -1.196 117.450 118.700 -0.089 0.000 2.223 833 N HA -0.177 4.376 4.740 -0.312 0.000 0.185 833 N C 1.354 176.707 175.510 -0.262 0.000 1.016 833 N CA 1.363 54.307 53.050 -0.177 0.000 0.863 833 N CB -0.160 38.201 38.487 -0.210 0.000 0.983 833 N HN 0.405 nan 8.380 nan 0.000 0.429 834 Y N 1.016 121.213 120.300 -0.172 0.000 2.314 834 Y HA 0.016 4.378 4.550 -0.313 0.000 0.293 834 Y C 2.015 177.916 175.900 0.002 0.000 1.129 834 Y CA 0.636 58.689 58.100 -0.078 0.000 1.201 834 Y CB 0.027 38.531 38.460 0.074 0.000 0.999 834 Y HN 0.062 nan 8.280 nan 0.000 0.541 835 I N -0.339 120.329 120.570 0.163 0.000 2.252 835 I HA -0.278 3.705 4.170 -0.312 0.000 0.245 835 I C 2.041 178.210 176.117 0.088 0.000 1.102 835 I CA 1.034 62.460 61.300 0.211 0.000 1.385 835 I CB -0.237 37.925 38.000 0.269 0.000 1.064 835 I HN 0.093 nan 8.210 nan 0.000 0.414 836 K N 0.740 121.122 120.400 -0.029 0.000 2.097 836 K HA -0.148 3.985 4.320 -0.312 0.000 0.206 836 K C 1.883 178.398 176.600 -0.142 0.000 1.049 836 K CA 1.181 57.410 56.287 -0.096 0.000 0.933 836 K CB -0.433 31.985 32.500 -0.138 0.000 0.717 836 K HN 0.342 nan 8.250 nan 0.000 0.442 837 E N 0.879 120.921 120.200 -0.262 0.000 2.106 837 E HA -0.147 4.016 4.350 -0.312 0.000 0.192 837 E C 2.067 178.628 176.600 -0.065 0.000 0.984 837 E CA 0.512 56.706 56.400 -0.344 0.000 0.806 837 E CB -0.316 28.829 29.700 -0.926 0.000 0.750 837 E HN 0.103 nan 8.360 nan 0.000 0.458 838 L N 1.993 123.242 121.223 0.044 0.000 2.046 838 L HA -0.170 3.983 4.340 -0.312 0.000 0.208 838 L C 1.563 178.515 176.870 0.137 0.000 1.077 838 L CA 1.842 56.770 54.840 0.147 0.000 0.747 838 L CB -0.520 41.668 42.059 0.216 0.000 0.896 838 L HN -0.086 nan 8.230 nan 0.000 0.432 839 D N -0.453 120.001 120.400 0.090 0.000 2.104 839 D HA -0.199 4.254 4.640 -0.312 0.000 0.194 839 D C 2.330 178.641 176.300 0.019 0.000 0.994 839 D CA 1.367 55.383 54.000 0.026 0.000 0.830 839 D CB -0.083 40.673 40.800 -0.072 0.000 0.959 839 D HN 0.371 nan 8.370 nan 0.000 0.452 840 R N 0.096 120.594 120.500 -0.003 0.000 2.081 840 R HA -0.008 4.145 4.340 -0.312 0.000 0.235 840 R C 2.597 178.921 176.300 0.039 0.000 1.131 840 R CA 0.689 56.789 56.100 0.000 0.000 0.960 840 R CB -0.252 30.029 30.300 -0.031 0.000 0.856 840 R HN 0.247 nan 8.270 nan 0.000 0.436 841 I N 0.586 121.197 120.570 0.069 0.000 2.286 841 I HA -0.274 3.709 4.170 -0.312 0.000 0.248 841 I C 2.212 178.385 176.117 0.093 0.000 1.115 841 I CA 1.337 62.694 61.300 0.095 0.000 1.392 841 I CB -0.214 37.864 38.000 0.130 0.000 1.065 841 I HN 0.149 nan 8.210 nan 0.000 0.418 842 I N 0.745 121.375 120.570 0.101 0.000 2.252 842 I HA -0.238 3.745 4.170 -0.312 0.000 0.245 842 I C 2.701 178.863 176.117 0.076 0.000 1.102 842 I CA 1.251 62.614 61.300 0.105 0.000 1.385 842 I CB -0.377 37.707 38.000 0.140 0.000 1.064 842 I HN 0.159 nan 8.210 nan 0.000 0.414 843 A N -0.530 122.322 122.820 0.053 0.000 2.066 843 A HA -0.156 3.977 4.320 -0.312 0.000 0.218 843 A C 1.502 179.108 177.584 0.036 0.000 1.157 843 A CA 0.251 52.309 52.037 0.035 0.000 0.670 843 A CB -0.751 18.256 19.000 0.013 0.000 0.804 843 A HN 0.540 nan 8.150 nan 0.000 0.453 844 C N 1.169 120.496 119.300 0.044 0.000 2.677 844 C HA 0.378 4.651 4.460 -0.312 0.000 0.398 844 C C 1.263 176.281 174.990 0.047 0.000 1.378 844 C CA 0.635 59.680 59.018 0.044 0.000 1.543 844 C CB -2.050 25.722 27.740 0.052 0.000 2.356 844 C HN 0.703 nan 8.230 nan 0.000 0.609 845 K N 2.646 123.069 120.400 0.039 0.000 3.399 845 K HA -0.124 4.009 4.320 -0.312 0.000 0.298 845 K C -0.287 176.337 176.600 0.040 0.000 1.326 845 K CA 0.775 57.085 56.287 0.039 0.000 0.874 845 K CB -0.916 31.611 32.500 0.045 0.000 1.403 845 K HN 0.878 nan 8.250 nan 0.000 0.492 846 R N -0.467 120.056 120.500 0.037 0.000 2.545 846 R HA 0.199 4.352 4.340 -0.312 0.000 0.289 846 R C 0.736 177.052 176.300 0.027 0.000 1.327 846 R CA 0.380 56.502 56.100 0.037 0.000 1.040 846 R CB 1.264 31.591 30.300 0.046 0.000 1.176 846 R HN 0.173 nan 8.270 nan 0.000 0.518 847 K N 0.786 121.200 120.400 0.023 0.000 2.228 847 K HA -0.003 4.130 4.320 -0.312 0.000 0.202 847 K C 0.856 177.465 176.600 0.014 0.000 1.051 847 K CA 1.507 57.804 56.287 0.016 0.000 0.960 847 K CB -0.610 31.899 32.500 0.015 0.000 0.743 847 K HN 0.684 nan 8.250 nan 0.000 0.458 848 N N 2.320 121.030 118.700 0.018 0.000 2.411 848 N HA 0.345 4.898 4.740 -0.312 0.000 0.259 848 N C -1.790 173.730 175.510 0.017 0.000 1.103 848 N CA -1.193 51.867 53.050 0.016 0.000 0.954 848 N CB 0.615 39.113 38.487 0.018 0.000 1.085 848 N HN 0.135 nan 8.380 nan 0.000 0.485 849 P HA -0.121 nan 4.420 nan 0.000 0.216 849 P C 1.552 178.861 177.300 0.015 0.000 1.150 849 P CA 1.385 64.489 63.100 0.007 0.000 0.837 849 P CB 0.295 31.993 31.700 -0.002 0.000 0.786 850 T N -1.170 113.394 114.554 0.016 0.000 2.759 850 T HA -0.166 3.997 4.350 -0.312 0.000 0.269 850 T C 2.020 176.740 174.700 0.034 0.000 1.042 850 T CA 1.851 63.963 62.100 0.020 0.000 1.140 850 T CB -0.925 67.951 68.868 0.013 0.000 0.864 850 T HN 0.122 nan 8.240 nan 0.000 0.455 851 S N -0.256 115.465 115.700 0.036 0.000 2.368 851 S HA -0.131 4.152 4.470 -0.312 0.000 0.224 851 S C 2.364 177.006 174.600 0.070 0.000 1.029 851 S CA 1.186 59.416 58.200 0.050 0.000 0.988 851 S CB -0.733 62.494 63.200 0.044 0.000 0.838 851 S HN 0.667 nan 8.310 nan 0.000 0.462 852 C N 1.033 120.370 119.300 0.062 0.000 2.429 852 C HA 0.017 4.290 4.460 -0.312 0.000 0.277 852 C C 3.063 178.122 174.990 0.115 0.000 1.262 852 C CA 0.995 60.059 59.018 0.077 0.000 1.733 852 C CB -1.566 26.198 27.740 0.039 0.000 2.010 852 C HN 0.593 nan 8.230 nan 0.000 0.483 853 S N 0.113 115.867 115.700 0.090 0.000 2.356 853 S HA -0.205 4.078 4.470 -0.312 0.000 0.223 853 S C 2.031 176.749 174.600 0.197 0.000 1.032 853 S CA 1.358 59.634 58.200 0.128 0.000 1.005 853 S CB -0.433 62.810 63.200 0.071 0.000 0.867 853 S HN 0.647 nan 8.310 nan 0.000 0.449 854 R N 0.906 121.490 120.500 0.139 0.000 2.096 854 R HA -0.076 4.077 4.340 -0.312 0.000 0.235 854 R C 2.407 178.835 176.300 0.213 0.000 1.127 854 R CA 1.297 57.489 56.100 0.154 0.000 0.968 854 R CB -0.119 30.235 30.300 0.090 0.000 0.861 854 R HN 0.096 nan 8.270 nan 0.000 0.440 855 R N 0.076 120.685 120.500 0.181 0.000 2.066 855 R HA -0.122 4.031 4.340 -0.312 0.000 0.232 855 R C 1.930 178.339 176.300 0.181 0.000 1.131 855 R CA 1.653 57.853 56.100 0.166 0.000 0.955 855 R CB -1.026 29.361 30.300 0.146 0.000 0.851 855 R HN 0.281 nan 8.270 nan 0.000 0.432 856 F N -0.116 119.875 119.950 0.070 0.000 2.171 856 F HA -0.195 4.147 4.527 -0.309 0.000 0.300 856 F C 1.881 177.705 175.800 0.040 0.000 1.090 856 F CA 1.607 59.618 58.000 0.019 0.000 1.293 856 F CB -0.557 38.445 39.000 0.002 0.000 1.013 856 F HN 0.172 nan 8.300 nan 0.000 0.486 857 Y N 1.114 121.481 120.300 0.111 0.000 2.145 857 Y HA -0.264 4.093 4.550 -0.322 0.000 0.286 857 Y C 2.477 178.365 175.900 -0.020 0.000 1.145 857 Y CA 2.237 60.380 58.100 0.072 0.000 1.148 857 Y CB -0.779 37.743 38.460 0.102 0.000 0.981 857 Y HN 0.175 nan 8.280 nan 0.000 0.507 858 Q N -0.048 119.773 119.800 0.035 0.000 2.061 858 Q HA -0.207 3.946 4.340 -0.312 0.000 0.204 858 Q C 2.332 178.254 176.000 -0.130 0.000 0.984 858 Q CA 2.185 57.958 55.803 -0.050 0.000 0.846 858 Q CB -0.341 28.440 28.738 0.071 0.000 0.902 858 Q HN 0.515 nan 8.270 nan 0.000 0.421 859 L N 0.382 121.528 121.223 -0.128 0.000 2.056 859 L HA -0.156 3.996 4.340 -0.312 0.000 0.207 859 L C 2.744 179.461 176.870 -0.255 0.000 1.078 859 L CA 1.654 56.407 54.840 -0.144 0.000 0.749 859 L CB -1.171 40.813 42.059 -0.125 0.000 0.901 859 L HN 0.434 nan 8.230 nan 0.000 0.433 860 T N -2.881 111.380 114.554 -0.487 0.000 2.867 860 T HA -0.176 3.987 4.350 -0.312 0.000 0.268 860 T C 1.873 176.522 174.700 -0.084 0.000 1.057 860 T CA 0.929 62.716 62.100 -0.522 0.000 1.136 860 T CB -0.099 68.116 68.868 -1.088 0.000 0.874 860 T HN 0.005 nan 8.240 nan 0.000 0.466 861 K N 0.747 121.041 120.400 -0.176 0.000 2.057 861 K HA 0.178 4.310 4.320 -0.312 0.000 0.206 861 K C 2.030 178.587 176.600 -0.071 0.000 1.050 861 K CA 0.659 56.827 56.287 -0.198 0.000 0.935 861 K CB -0.818 31.378 32.500 -0.508 0.000 0.715 861 K HN 0.312 nan 8.250 nan 0.000 0.439 862 L N 0.505 121.683 121.223 -0.075 0.000 2.056 862 L HA -0.053 4.099 4.340 -0.312 0.000 0.207 862 L C 1.818 178.699 176.870 0.019 0.000 1.078 862 L CA 1.550 56.378 54.840 -0.019 0.000 0.749 862 L CB -0.410 41.640 42.059 -0.014 0.000 0.901 862 L HN 0.209 nan 8.230 nan 0.000 0.433 863 L N -0.694 120.526 121.223 -0.005 0.000 2.042 863 L HA -0.244 3.909 4.340 -0.312 0.000 0.210 863 L C 2.221 179.110 176.870 0.033 0.000 1.076 863 L CA 1.430 56.244 54.840 -0.043 0.000 0.749 863 L CB -0.717 41.337 42.059 -0.008 0.000 0.893 863 L HN 0.292 nan 8.230 nan 0.000 0.432 864 D N -0.563 119.922 120.400 0.143 0.000 2.149 864 D HA -0.173 4.280 4.640 -0.312 0.000 0.198 864 D C 2.359 178.788 176.300 0.215 0.000 0.990 864 D CA 1.631 55.783 54.000 0.253 0.000 0.839 864 D CB -0.141 40.891 40.800 0.388 0.000 0.948 864 D HN 0.343 nan 8.370 nan 0.000 0.460 865 S N -0.249 115.524 115.700 0.122 0.000 2.442 865 S HA -0.109 4.174 4.470 -0.312 0.000 0.236 865 S C 2.096 176.747 174.600 0.085 0.000 1.007 865 S CA 0.688 58.941 58.200 0.090 0.000 0.965 865 S CB -0.447 62.781 63.200 0.045 0.000 0.773 865 S HN 0.092 nan 8.310 nan 0.000 0.504 866 V N 1.756 121.713 119.914 0.073 0.000 2.358 866 V HA -0.137 3.796 4.120 -0.312 0.000 0.246 866 V C 2.997 179.118 176.094 0.045 0.000 1.047 866 V CA 1.682 64.020 62.300 0.063 0.000 1.035 866 V CB -0.800 31.037 31.823 0.025 0.000 0.658 866 V HN 0.455 nan 8.190 nan 0.000 0.452 867 Q N -0.289 119.536 119.800 0.041 0.000 2.045 867 Q HA -0.188 3.965 4.340 -0.312 0.000 0.206 867 Q C 0.399 176.460 176.000 0.103 0.000 0.991 867 Q CA 2.204 58.026 55.803 0.032 0.000 0.851 867 Q CB -2.124 26.556 28.738 -0.096 0.000 0.911 867 Q HN 0.505 nan 8.270 nan 0.000 0.418 868 P HA -0.090 nan 4.420 nan 0.000 0.218 868 P C 1.406 178.744 177.300 0.064 0.000 1.148 868 P CA 1.012 64.183 63.100 0.119 0.000 0.822 868 P CB -0.128 31.632 31.700 0.100 0.000 0.784 869 I N -0.707 119.889 120.570 0.043 0.000 2.202 869 I HA -0.207 3.776 4.170 -0.312 0.000 0.242 869 I C 2.317 178.422 176.117 -0.020 0.000 1.091 869 I CA 1.391 62.698 61.300 0.013 0.000 1.368 869 I CB -0.919 37.088 38.000 0.012 0.000 1.058 869 I HN -0.093 nan 8.210 nan 0.000 0.410 870 A N 0.798 123.592 122.820 -0.043 0.000 1.978 870 A HA -0.258 3.875 4.320 -0.312 0.000 0.220 870 A C 2.324 179.796 177.584 -0.188 0.000 1.170 870 A CA 1.852 53.785 52.037 -0.173 0.000 0.636 870 A CB -0.539 18.368 19.000 -0.156 0.000 0.810 870 A HN 0.276 nan 8.150 nan 0.000 0.448 871 R N 0.321 120.831 120.500 0.017 0.000 2.073 871 R HA -0.102 4.051 4.340 -0.312 0.000 0.234 871 R C 1.953 178.322 176.300 0.114 0.000 1.134 871 R CA 2.068 58.246 56.100 0.131 0.000 0.952 871 R CB -0.539 29.836 30.300 0.125 0.000 0.850 871 R HN 0.679 nan 8.270 nan 0.000 0.433 872 E N -0.186 120.058 120.200 0.073 0.000 2.110 872 E HA -0.169 3.994 4.350 -0.312 0.000 0.193 872 E C 1.940 178.615 176.600 0.124 0.000 0.988 872 E CA 1.357 57.813 56.400 0.093 0.000 0.804 872 E CB -0.093 29.642 29.700 0.058 0.000 0.745 872 E HN 0.343 nan 8.360 nan 0.000 0.458 873 L N -0.336 120.916 121.223 0.048 0.000 2.109 873 L HA -0.142 4.011 4.340 -0.312 0.000 0.207 873 L C 2.230 179.205 176.870 0.174 0.000 1.086 873 L CA 1.069 55.951 54.840 0.069 0.000 0.760 873 L CB -0.417 41.601 42.059 -0.069 0.000 0.910 873 L HN 0.200 nan 8.230 nan 0.000 0.437 874 H N -1.206 117.942 119.070 0.129 0.000 2.353 874 H HA -0.226 4.143 4.556 -0.311 0.000 0.300 874 H C 2.348 177.781 175.328 0.175 0.000 1.090 874 H CA 1.267 57.389 56.048 0.124 0.000 1.327 874 H CB 0.245 30.050 29.762 0.072 0.000 1.383 874 H HN 0.188 nan 8.280 nan 0.000 0.508 875 Q N 0.510 120.488 119.800 0.297 0.000 2.050 875 Q HA -0.167 3.986 4.340 -0.312 0.000 0.202 875 Q C 2.056 178.240 176.000 0.307 0.000 0.980 875 Q CA 1.685 57.640 55.803 0.253 0.000 0.840 875 Q CB -0.487 28.364 28.738 0.188 0.000 0.898 875 Q HN 0.506 nan 8.270 nan 0.000 0.424 876 F N 0.129 120.180 119.950 0.168 0.000 2.102 876 F HA -0.197 4.144 4.527 -0.309 0.000 0.298 876 F C 1.920 177.833 175.800 0.189 0.000 1.105 876 F CA 2.125 60.221 58.000 0.159 0.000 1.239 876 F CB -0.658 38.418 39.000 0.127 0.000 0.991 876 F HN 0.064 nan 8.300 nan 0.000 0.474 877 T N 0.909 115.642 114.554 0.298 0.000 2.746 877 T HA -0.232 3.931 4.350 -0.312 0.000 0.267 877 T C 1.637 176.382 174.700 0.075 0.000 1.039 877 T CA 1.648 63.870 62.100 0.203 0.000 1.142 877 T CB -0.847 68.195 68.868 0.291 0.000 0.866 877 T HN 0.400 nan 8.240 nan 0.000 0.444 878 F N 2.676 122.628 119.950 0.002 0.000 2.051 878 F HA -0.150 4.189 4.527 -0.312 0.000 0.296 878 F C 1.950 177.695 175.800 -0.090 0.000 1.122 878 F CA 1.534 59.504 58.000 -0.050 0.000 1.201 878 F CB -0.460 38.537 39.000 -0.006 0.000 0.978 878 F HN 0.031 nan 8.300 nan 0.000 0.472 879 D N 0.501 120.889 120.400 -0.020 0.000 2.123 879 D HA -0.198 4.255 4.640 -0.312 0.000 0.196 879 D C 2.254 178.408 176.300 -0.243 0.000 0.992 879 D CA 1.446 55.358 54.000 -0.147 0.000 0.833 879 D CB -0.746 40.040 40.800 -0.023 0.000 0.954 879 D HN 0.312 nan 8.370 nan 0.000 0.455 880 L N 0.591 121.653 121.223 -0.269 0.000 2.046 880 L HA -0.109 4.044 4.340 -0.312 0.000 0.208 880 L C 2.147 178.978 176.870 -0.066 0.000 1.077 880 L CA 1.253 56.001 54.840 -0.153 0.000 0.747 880 L CB -0.780 41.183 42.059 -0.161 0.000 0.896 880 L HN 0.015 nan 8.230 nan 0.000 0.432 881 L N -0.687 120.344 121.223 -0.321 0.000 2.046 881 L HA -0.191 3.962 4.340 -0.312 0.000 0.208 881 L C 2.316 178.982 176.870 -0.339 0.000 1.077 881 L CA 1.689 56.161 54.840 -0.614 0.000 0.747 881 L CB -0.636 40.897 42.059 -0.877 0.000 0.896 881 L HN 0.232 nan 8.230 nan 0.000 0.432 882 I N 0.450 120.781 120.570 -0.399 0.000 2.454 882 I HA -0.247 3.736 4.170 -0.312 0.000 0.254 882 I C 1.994 178.090 176.117 -0.034 0.000 1.156 882 I CA 1.662 62.792 61.300 -0.283 0.000 1.433 882 I CB -1.215 36.536 38.000 -0.416 0.000 1.082 882 I HN 0.566 nan 8.210 nan 0.000 0.432 883 K N 0.116 120.488 120.400 -0.047 0.000 2.438 883 K HA 0.176 4.309 4.320 -0.312 0.000 0.205 883 K C 1.564 178.133 176.600 -0.052 0.000 1.033 883 K CA 0.446 56.694 56.287 -0.066 0.000 1.089 883 K CB 0.052 32.479 32.500 -0.121 0.000 0.857 883 K HN 0.094 nan 8.250 nan 0.000 0.522 884 S N 2.182 117.957 115.700 0.126 0.000 2.392 884 S HA -0.283 4.000 4.470 -0.312 0.000 0.232 884 S C 1.959 176.660 174.600 0.168 0.000 1.041 884 S CA 1.508 59.838 58.200 0.217 0.000 1.026 884 S CB -1.080 62.327 63.200 0.346 0.000 0.845 884 S HN 0.694 nan 8.310 nan 0.000 0.465 885 H N 0.267 119.368 119.070 0.051 0.000 2.561 885 H HA 0.209 4.578 4.556 -0.312 0.000 0.278 885 H C 1.538 176.887 175.328 0.035 0.000 1.014 885 H CA 0.957 57.029 56.048 0.039 0.000 1.211 885 H CB -0.489 29.284 29.762 0.017 0.000 1.365 885 H HN 0.391 nan 8.280 nan 0.000 0.594 886 M N 1.121 120.502 119.600 -0.364 0.000 2.516 886 M HA 0.060 4.353 4.480 -0.312 0.000 0.259 886 M C 1.509 177.762 176.300 -0.079 0.000 1.146 886 M CA 0.499 55.643 55.300 -0.261 0.000 1.122 886 M CB 0.454 32.847 32.600 -0.344 0.000 1.341 886 M HN 0.279 nan 8.290 nan 0.000 0.478 887 V N -3.769 116.147 119.914 0.003 0.000 3.276 887 V HA 0.345 4.278 4.120 -0.312 0.000 0.319 887 V C 0.519 176.698 176.094 0.142 0.000 1.427 887 V CA -0.237 62.130 62.300 0.111 0.000 1.102 887 V CB -0.211 31.760 31.823 0.247 0.000 1.020 887 V HN 0.386 nan 8.190 nan 0.000 0.456 888 S N -0.406 115.344 115.700 0.083 0.000 3.682 888 S HA -0.135 4.148 4.470 -0.312 0.000 0.354 888 S C 0.198 174.815 174.600 0.028 0.000 1.034 888 S CA 0.796 59.033 58.200 0.061 0.000 1.084 888 S CB -1.721 61.510 63.200 0.052 0.000 0.903 888 S HN 0.751 nan 8.310 nan 0.000 0.470 889 V N 1.549 121.483 119.914 0.032 0.000 2.472 889 V HA 0.350 4.283 4.120 -0.312 0.000 0.290 889 V C 0.114 176.170 176.094 -0.063 0.000 1.037 889 V CA -0.683 61.564 62.300 -0.088 0.000 0.908 889 V CB 1.909 33.653 31.823 -0.132 0.000 0.985 889 V HN 0.362 nan 8.190 nan 0.000 0.454 890 D N 4.530 124.834 120.400 -0.159 0.000 2.329 890 D HA 0.480 4.933 4.640 -0.312 0.000 0.232 890 D C -0.811 175.382 176.300 -0.179 0.000 1.088 890 D CA 0.052 54.005 54.000 -0.079 0.000 0.835 890 D CB 0.843 41.613 40.800 -0.051 0.000 1.078 890 D HN 0.286 nan 8.370 nan 0.000 0.495 891 F N 2.451 122.411 119.950 0.017 0.000 2.415 891 F HA 0.374 4.713 4.527 -0.313 0.000 0.348 891 F C -1.718 174.108 175.800 0.044 0.000 1.119 891 F CA -2.149 55.870 58.000 0.031 0.000 1.069 891 F CB 1.171 40.189 39.000 0.030 0.000 1.124 891 F HN 0.144 nan 8.300 nan 0.000 0.472 892 P HA 0.019 nan 4.420 nan 0.000 0.269 892 P C 0.811 178.215 177.300 0.174 0.000 1.215 892 P CA -0.113 63.083 63.100 0.160 0.000 0.780 892 P CB 0.736 32.525 31.700 0.150 0.000 0.898 893 E N 2.149 122.419 120.200 0.117 0.000 2.065 893 E HA -0.282 3.881 4.350 -0.312 0.000 0.201 893 E C 1.590 178.250 176.600 0.100 0.000 1.016 893 E CA 1.487 57.943 56.400 0.093 0.000 0.818 893 E CB -0.200 29.536 29.700 0.060 0.000 0.749 893 E HN 0.417 nan 8.360 nan 0.000 0.453 894 M N 0.065 119.724 119.600 0.099 0.000 2.080 894 M HA -0.204 4.089 4.480 -0.312 0.000 0.260 894 M C 2.487 178.889 176.300 0.170 0.000 1.068 894 M CA 1.849 57.204 55.300 0.092 0.000 1.109 894 M CB -0.104 32.525 32.600 0.049 0.000 1.342 894 M HN 0.323 nan 8.290 nan 0.000 0.405 895 M N -0.320 119.441 119.600 0.269 0.000 2.117 895 M HA -0.165 4.128 4.480 -0.312 0.000 0.262 895 M C 2.067 178.529 176.300 0.270 0.000 1.065 895 M CA 2.033 57.581 55.300 0.413 0.000 1.114 895 M CB -0.258 32.632 32.600 0.483 0.000 1.361 895 M HN 0.389 nan 8.290 nan 0.000 0.408 896 A N 0.124 123.053 122.820 0.183 0.000 1.908 896 A HA -0.260 3.873 4.320 -0.312 0.000 0.218 896 A C 1.962 179.567 177.584 0.036 0.000 1.181 896 A CA 2.141 54.197 52.037 0.032 0.000 0.627 896 A CB -0.978 18.038 19.000 0.028 0.000 0.818 896 A HN 0.742 nan 8.150 nan 0.000 0.445 897 E N -0.191 120.054 120.200 0.074 0.000 2.051 897 E HA -0.173 3.990 4.350 -0.312 0.000 0.192 897 E C 1.900 178.553 176.600 0.088 0.000 0.991 897 E CA 1.357 57.795 56.400 0.063 0.000 0.799 897 E CB -0.239 29.495 29.700 0.056 0.000 0.748 897 E HN 0.656 nan 8.360 nan 0.000 0.449 898 I N 0.886 121.540 120.570 0.141 0.000 2.286 898 I HA -0.270 3.713 4.170 -0.312 0.000 0.248 898 I C 2.361 178.584 176.117 0.176 0.000 1.115 898 I CA 0.913 62.324 61.300 0.184 0.000 1.392 898 I CB -0.178 38.019 38.000 0.328 0.000 1.065 898 I HN 0.229 nan 8.210 nan 0.000 0.418 899 I N 0.430 121.094 120.570 0.158 0.000 2.315 899 I HA -0.251 3.731 4.170 -0.312 0.000 0.248 899 I C 2.642 178.840 176.117 0.135 0.000 1.117 899 I CA 1.640 63.017 61.300 0.128 0.000 1.404 899 I CB -0.314 37.704 38.000 0.029 0.000 1.071 899 I HN 0.303 nan 8.210 nan 0.000 0.419 900 S N -0.421 115.330 115.700 0.084 0.000 2.470 900 S HA 0.023 4.306 4.470 -0.312 0.000 0.225 900 S C 1.692 176.348 174.600 0.093 0.000 1.006 900 S CA 0.408 58.663 58.200 0.092 0.000 0.934 900 S CB -0.077 63.139 63.200 0.027 0.000 0.778 900 S HN 0.222 nan 8.310 nan 0.000 0.517 901 V N 0.796 120.759 119.914 0.082 0.000 2.690 901 V HA 0.103 4.036 4.120 -0.312 0.000 0.240 901 V C 2.657 178.800 176.094 0.083 0.000 1.078 901 V CA 0.674 63.016 62.300 0.070 0.000 1.102 901 V CB -0.273 31.584 31.823 0.056 0.000 0.800 901 V HN 0.340 nan 8.190 nan 0.000 0.479 902 Q N -0.073 119.791 119.800 0.107 0.000 2.107 902 Q HA 0.039 4.192 4.340 -0.312 0.000 0.195 902 Q C 2.387 178.444 176.000 0.094 0.000 0.964 902 Q CA 1.129 57.028 55.803 0.161 0.000 0.833 902 Q CB -0.502 28.346 28.738 0.184 0.000 0.910 902 Q HN 0.470 nan 8.270 nan 0.000 0.465 903 V N 2.311 122.248 119.914 0.037 0.000 2.324 903 V HA -0.214 3.719 4.120 -0.312 0.000 0.250 903 V C -0.732 175.267 176.094 -0.158 0.000 1.060 903 V CA 2.130 64.362 62.300 -0.113 0.000 1.042 903 V CB -1.767 30.040 31.823 -0.027 0.000 0.650 903 V HN 0.224 nan 8.190 nan 0.000 0.450 904 P HA -0.113 nan 4.420 nan 0.000 0.220 904 P C 1.519 178.725 177.300 -0.157 0.000 1.148 904 P CA 1.205 64.180 63.100 -0.208 0.000 0.803 904 P CB -0.051 31.584 31.700 -0.108 0.000 0.782 905 K N -0.676 119.666 120.400 -0.096 0.000 2.097 905 K HA -0.058 4.075 4.320 -0.312 0.000 0.205 905 K C 1.978 178.481 176.600 -0.161 0.000 1.050 905 K CA 1.138 57.364 56.287 -0.102 0.000 0.938 905 K CB -0.473 31.994 32.500 -0.055 0.000 0.718 905 K HN 0.196 nan 8.250 nan 0.000 0.442 906 I N 1.010 121.465 120.570 -0.191 0.000 2.233 906 I HA -0.239 3.744 4.170 -0.312 0.000 0.243 906 I C 2.117 178.143 176.117 -0.152 0.000 1.093 906 I CA 1.065 62.243 61.300 -0.202 0.000 1.380 906 I CB -0.220 37.631 38.000 -0.249 0.000 1.067 906 I HN 0.083 nan 8.210 nan 0.000 0.413 907 L N 0.492 121.607 121.223 -0.180 0.000 2.131 907 L HA -0.153 4.000 4.340 -0.312 0.000 0.210 907 L C 2.452 179.236 176.870 -0.145 0.000 1.092 907 L CA 1.495 56.234 54.840 -0.168 0.000 0.759 907 L CB -0.598 41.291 42.059 -0.284 0.000 0.903 907 L HN 0.370 nan 8.230 nan 0.000 0.435 908 S N -1.131 114.481 115.700 -0.147 0.000 2.575 908 S HA 0.199 4.482 4.470 -0.312 0.000 0.215 908 S C 1.491 176.040 174.600 -0.085 0.000 0.966 908 S CA 0.314 58.448 58.200 -0.110 0.000 0.911 908 S CB 0.555 63.691 63.200 -0.105 0.000 0.780 908 S HN 0.531 nan 8.310 nan 0.000 0.514 909 G N 1.659 110.405 108.800 -0.090 0.000 2.176 909 G HA2 -0.302 3.471 3.960 -0.312 0.000 0.253 909 G HA3 -0.302 3.471 3.960 -0.312 0.000 0.253 909 G C 0.776 175.621 174.900 -0.091 0.000 0.979 909 G CA 0.474 45.528 45.100 -0.077 0.000 0.641 909 G HN 0.553 nan 8.290 nan 0.000 0.530 910 K N -0.719 119.616 120.400 -0.107 0.000 2.217 910 K HA 0.276 4.409 4.320 -0.312 0.000 0.202 910 K C 0.771 177.272 176.600 -0.164 0.000 1.051 910 K CA 1.199 57.419 56.287 -0.112 0.000 0.952 910 K CB 0.405 32.848 32.500 -0.095 0.000 0.736 910 K HN 0.318 nan 8.250 nan 0.000 0.453 911 V N 2.146 121.925 119.914 -0.226 0.000 2.487 911 V HA 0.249 4.181 4.120 -0.312 0.000 0.298 911 V C -0.608 175.330 176.094 -0.260 0.000 1.028 911 V CA -0.849 61.239 62.300 -0.354 0.000 0.860 911 V CB 1.625 33.044 31.823 -0.674 0.000 0.991 911 V HN 0.082 nan 8.190 nan 0.000 0.427 912 K N 5.728 126.000 120.400 -0.213 0.000 2.435 912 K HA 0.598 4.731 4.320 -0.312 0.000 0.251 912 K C -2.863 173.652 176.600 -0.142 0.000 0.954 912 K CA -1.865 54.343 56.287 -0.132 0.000 0.820 912 K CB 3.035 35.495 32.500 -0.066 0.000 1.292 912 K HN 0.358 nan 8.250 nan 0.000 0.436 913 P HA 0.236 nan 4.420 nan 0.000 0.277 913 P C -0.616 176.505 177.300 -0.298 0.000 1.240 913 P CA -0.249 62.691 63.100 -0.267 0.000 0.798 913 P CB 0.759 32.202 31.700 -0.429 0.000 0.979 914 I N 2.733 123.131 120.570 -0.288 0.000 2.297 914 I HA 0.226 4.209 4.170 -0.312 0.000 0.291 914 I C 0.164 176.066 176.117 -0.358 0.000 1.033 914 I CA -0.658 60.504 61.300 -0.230 0.000 1.253 914 I CB 0.049 37.951 38.000 -0.162 0.000 1.396 914 I HN 0.278 nan 8.210 nan 0.000 0.476 915 Y N 4.786 125.004 120.300 -0.138 0.000 2.335 915 Y HA 0.251 4.613 4.550 -0.313 0.000 0.323 915 Y C 0.652 176.431 175.900 -0.202 0.000 1.224 915 Y CA -0.259 57.776 58.100 -0.109 0.000 1.241 915 Y CB 1.011 39.468 38.460 -0.005 0.000 1.235 915 Y HN 0.412 nan 8.280 nan 0.000 0.492 916 F N -0.783 119.214 119.950 0.077 0.000 2.317 916 F HA -0.014 4.326 4.527 -0.312 0.000 0.293 916 F C 1.171 176.794 175.800 -0.295 0.000 1.085 916 F CA 0.775 58.684 58.000 -0.153 0.000 1.390 916 F CB 0.075 38.878 39.000 -0.327 0.000 1.077 916 F HN 0.482 nan 8.300 nan 0.000 0.517 917 H N 0.000 119.236 119.070 0.277 0.000 2.539 917 H HA 0.000 4.373 4.556 -0.305 0.000 0.296 917 H CA 0.000 56.143 56.048 0.158 0.000 1.023 917 H CB 0.000 29.822 29.762 0.100 0.000 1.292 917 H HN 0.000 nan 8.280 nan 0.000 0.496