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 1t79_1_A DATA FIRST_RESID 669 DATA SEQUENCE CQPIFLNVLE AIEPGVVCAG HDNNQPDSFA ALLSSLNELG ERQLVHVVKW DATA SEQUENCE AKALPGFRNL HVDDQMAVIQ YSWMGLMVFA MGWRSFTNVN SRMLYFAPDL DATA SEQUENCE VFNEYRMHKS RMYSQCVRMR HLSQEFGWLQ ITPQEFLCMK ALLLFSIIPV DATA SEQUENCE DGLKNQKFFD ELRMNYIKEL DRIIACKRKN PTSCSRRFYQ LTKLLDSVQP DATA SEQUENCE IARELHQFTF DLLIKSHMVS VDFPEMMAEI ISVQVPKILS GKVKPIYFHT 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 669 C HA 0.000 nan 4.460 nan 0.000 0.325 669 C C 0.000 175.001 174.990 0.018 0.000 1.270 669 C CA 0.000 59.026 59.018 0.013 0.000 1.963 669 C CB 0.000 27.747 27.740 0.012 0.000 2.134 670 Q N 2.883 122.694 119.800 0.018 0.000 2.288 670 Q HA 0.467 4.802 4.340 -0.009 0.000 0.258 670 Q C -2.203 173.815 176.000 0.030 0.000 0.957 670 Q CA -0.999 54.818 55.803 0.023 0.000 0.919 670 Q CB 0.899 29.649 28.738 0.019 0.000 1.185 670 Q HN 0.547 nan 8.270 nan 0.000 0.408 671 P HA 0.048 nan 4.420 nan 0.000 0.256 671 P C 0.427 177.766 177.300 0.064 0.000 1.688 671 P CA -0.244 62.891 63.100 0.058 0.000 1.162 671 P CB 0.234 31.973 31.700 0.065 0.000 1.870 672 I N 1.717 122.325 120.570 0.063 0.000 2.118 672 I HA -0.279 3.886 4.170 -0.009 0.000 0.241 672 I C 2.111 178.272 176.117 0.074 0.000 1.070 672 I CA 1.540 62.875 61.300 0.057 0.000 1.327 672 I CB -1.456 36.576 38.000 0.053 0.000 1.034 672 I HN 0.169 nan 8.210 nan 0.000 0.405 673 F N 1.435 121.363 119.950 -0.035 0.000 2.065 673 F HA -0.259 4.262 4.527 -0.009 0.000 0.298 673 F C 2.516 178.306 175.800 -0.016 0.000 1.112 673 F CA 1.780 59.750 58.000 -0.050 0.000 1.212 673 F CB -0.289 38.655 39.000 -0.093 0.000 0.975 673 F HN -0.086 nan 8.300 nan 0.000 0.476 674 L N 0.106 121.330 121.223 0.001 0.000 2.093 674 L HA -0.244 4.091 4.340 -0.009 0.000 0.208 674 L C 2.159 178.976 176.870 -0.089 0.000 1.085 674 L CA 1.597 56.390 54.840 -0.078 0.000 0.755 674 L CB -0.862 41.237 42.059 0.067 0.000 0.904 674 L HN 0.275 nan 8.230 nan 0.000 0.435 675 N N -0.680 117.996 118.700 -0.040 0.000 2.069 675 N HA -0.199 4.536 4.740 -0.009 0.000 0.191 675 N C 1.805 177.281 175.510 -0.057 0.000 1.031 675 N CA 1.347 54.381 53.050 -0.027 0.000 0.852 675 N CB 0.004 38.487 38.487 -0.005 0.000 1.018 675 N HN 0.072 nan 8.380 nan 0.000 0.423 676 V N 1.916 121.766 119.914 -0.106 0.000 2.261 676 V HA -0.210 3.905 4.120 -0.009 0.000 0.246 676 V C 2.291 178.308 176.094 -0.130 0.000 1.047 676 V CA 1.376 63.606 62.300 -0.117 0.000 1.015 676 V CB -0.595 31.140 31.823 -0.148 0.000 0.642 676 V HN 0.326 nan 8.190 nan 0.000 0.446 677 L N -0.011 121.069 121.223 -0.238 0.000 2.042 677 L HA -0.253 4.082 4.340 -0.009 0.000 0.210 677 L C 2.644 179.511 176.870 -0.004 0.000 1.076 677 L CA 2.295 57.051 54.840 -0.140 0.000 0.749 677 L CB -0.638 41.276 42.059 -0.241 0.000 0.893 677 L HN 0.459 nan 8.230 nan 0.000 0.432 678 E N 0.487 120.675 120.200 -0.020 0.000 2.072 678 E HA -0.196 4.149 4.350 -0.009 0.000 0.191 678 E C 2.149 178.774 176.600 0.043 0.000 0.985 678 E CA 1.404 57.820 56.400 0.026 0.000 0.801 678 E CB -0.063 29.649 29.700 0.021 0.000 0.750 678 E HN 0.363 nan 8.360 nan 0.000 0.452 679 A N 1.157 123.992 122.820 0.024 0.000 1.933 679 A HA -0.131 4.184 4.320 -0.009 0.000 0.218 679 A C 2.285 179.906 177.584 0.062 0.000 1.175 679 A CA 1.660 53.717 52.037 0.034 0.000 0.628 679 A CB -0.938 18.070 19.000 0.014 0.000 0.814 679 A HN 0.577 nan 8.150 nan 0.000 0.444 680 I N -2.799 117.822 120.570 0.084 0.000 3.578 680 I HA 0.188 4.353 4.170 -0.009 0.000 0.295 680 I C 0.567 176.846 176.117 0.271 0.000 1.280 680 I CA 0.024 61.415 61.300 0.152 0.000 1.347 680 I CB -0.277 37.791 38.000 0.112 0.000 1.051 680 I HN 0.099 nan 8.210 nan 0.000 0.460 681 E N 3.954 124.277 120.200 0.205 0.000 2.585 681 E HA 0.136 4.481 4.350 -0.009 0.000 0.252 681 E C -2.084 174.575 176.600 0.097 0.000 0.981 681 E CA -1.460 55.023 56.400 0.139 0.000 0.943 681 E CB 0.104 29.861 29.700 0.095 0.000 0.923 681 E HN 0.257 nan 8.360 nan 0.000 0.486 682 P HA 0.095 nan 4.420 nan 0.000 0.266 682 P C -0.014 177.300 177.300 0.024 0.000 1.193 682 P CA 0.135 63.273 63.100 0.064 0.000 0.770 682 P CB 0.904 32.602 31.700 -0.003 0.000 0.836 683 G N 1.091 109.913 108.800 0.037 0.000 2.508 683 G HA2 0.320 4.274 3.960 -0.009 0.000 0.278 683 G HA3 0.320 4.274 3.960 -0.009 0.000 0.278 683 G C -0.504 174.360 174.900 -0.061 0.000 1.389 683 G CA -0.606 44.497 45.100 0.006 0.000 1.050 683 G HN 0.396 nan 8.290 nan 0.000 0.522 684 V N -0.476 119.416 119.914 -0.038 0.000 2.655 684 V HA 0.291 4.406 4.120 -0.009 0.000 0.300 684 V C 0.134 176.168 176.094 -0.100 0.000 1.044 684 V CA -0.116 62.160 62.300 -0.040 0.000 1.095 684 V CB 1.125 32.951 31.823 0.005 0.000 0.952 684 V HN 0.355 nan 8.190 nan 0.000 0.485 685 V N 4.089 123.937 119.914 -0.109 0.000 2.531 685 V HA 0.373 4.488 4.120 -0.009 0.000 0.301 685 V C -0.123 175.943 176.094 -0.047 0.000 1.034 685 V CA -0.542 61.676 62.300 -0.137 0.000 0.865 685 V CB 1.706 33.389 31.823 -0.234 0.000 0.995 685 V HN 1.012 nan 8.190 nan 0.000 0.424 686 C N 2.917 122.203 119.300 -0.023 0.000 2.365 686 C HA 0.676 5.130 4.460 -0.009 0.000 0.349 686 C C 1.667 176.657 174.990 -0.001 0.000 1.191 686 C CA 0.092 59.106 59.018 -0.007 0.000 2.114 686 C CB 1.320 29.062 27.740 0.004 0.000 2.367 686 C HN 1.024 nan 8.230 nan 0.000 0.530 687 A N 1.042 123.864 122.820 0.005 0.000 2.081 687 A HA 0.438 4.753 4.320 -0.009 0.000 0.214 687 A C 1.744 179.346 177.584 0.030 0.000 1.158 687 A CA 1.095 53.138 52.037 0.010 0.000 0.724 687 A CB -0.782 18.219 19.000 0.002 0.000 0.826 687 A HN 2.145 nan 8.150 nan 0.000 0.463 688 G N -1.154 107.669 108.800 0.039 0.000 2.143 688 G HA2 -0.290 3.665 3.960 -0.009 0.000 0.248 688 G HA3 -0.290 3.665 3.960 -0.009 0.000 0.248 688 G C 0.078 175.006 174.900 0.047 0.000 0.991 688 G CA 0.504 45.622 45.100 0.030 0.000 0.689 688 G HN 0.986 nan 8.290 nan 0.000 0.522 689 H N 0.824 119.881 119.070 -0.020 0.000 2.732 689 H HA 0.476 5.026 4.556 -0.009 0.000 0.351 689 H C 0.004 175.325 175.328 -0.012 0.000 1.090 689 H CA 0.171 56.209 56.048 -0.017 0.000 1.431 689 H CB 1.078 30.837 29.762 -0.005 0.000 1.447 689 H HN 0.095 nan 8.280 nan 0.000 0.582 690 D N 3.422 123.431 120.400 -0.651 0.000 2.441 690 D HA 0.014 4.649 4.640 -0.009 0.000 0.221 690 D C 0.046 176.070 176.300 -0.461 0.000 1.156 690 D CA -0.134 53.619 54.000 -0.412 0.000 0.896 690 D CB -0.070 40.560 40.800 -0.282 0.000 1.028 690 D HN 0.564 nan 8.370 nan 0.000 0.509 691 N N 2.971 121.563 118.700 -0.180 0.000 2.521 691 N HA -0.047 4.688 4.740 -0.009 0.000 0.188 691 N C 0.574 176.069 175.510 -0.025 0.000 1.146 691 N CA 0.140 53.180 53.050 -0.017 0.000 0.893 691 N CB 0.274 38.804 38.487 0.071 0.000 0.975 691 N HN 0.472 nan 8.380 nan 0.000 0.451 692 N N 0.523 119.187 118.700 -0.061 0.000 2.422 692 N HA -0.009 4.725 4.740 -0.009 0.000 0.181 692 N C 0.193 175.682 175.510 -0.035 0.000 1.080 692 N CA 0.429 53.456 53.050 -0.038 0.000 0.893 692 N CB 0.428 38.891 38.487 -0.040 0.000 0.973 692 N HN 0.270 nan 8.380 nan 0.000 0.456 693 Q N 1.099 120.867 119.800 -0.054 0.000 2.227 693 Q HA 0.409 4.744 4.340 -0.009 0.000 0.245 693 Q C -2.193 173.811 176.000 0.007 0.000 0.926 693 Q CA -1.701 54.083 55.803 -0.032 0.000 0.895 693 Q CB 0.544 29.248 28.738 -0.057 0.000 1.230 693 Q HN 0.022 nan 8.270 nan 0.000 0.450 694 P HA 0.024 nan 4.420 nan 0.000 0.269 694 P C -0.810 176.541 177.300 0.085 0.000 1.209 694 P CA -0.075 63.056 63.100 0.053 0.000 0.776 694 P CB 0.509 32.237 31.700 0.047 0.000 0.876 695 D N 0.586 121.065 120.400 0.131 0.000 2.414 695 D HA 0.214 4.849 4.640 -0.009 0.000 0.242 695 D C 0.286 176.655 176.300 0.115 0.000 1.129 695 D CA 0.651 54.733 54.000 0.136 0.000 0.885 695 D CB 0.342 41.237 40.800 0.158 0.000 1.198 695 D HN 0.345 nan 8.370 nan 0.000 0.437 696 S N 0.690 116.446 115.700 0.092 0.000 2.564 696 S HA 0.286 4.751 4.470 -0.009 0.000 0.274 696 S C 0.450 175.114 174.600 0.106 0.000 1.124 696 S CA -0.911 57.351 58.200 0.103 0.000 0.869 696 S CB 1.158 64.412 63.200 0.090 0.000 1.105 696 S HN 0.309 nan 8.310 nan 0.000 0.472 697 F N 2.726 122.680 119.950 0.007 0.000 2.069 697 F HA 0.016 4.537 4.527 -0.010 0.000 0.298 697 F C 2.421 178.238 175.800 0.028 0.000 1.113 697 F CA 2.342 60.349 58.000 0.012 0.000 1.214 697 F CB -0.979 38.032 39.000 0.018 0.000 0.978 697 F HN 0.841 nan 8.300 nan 0.000 0.474 698 A N 0.560 123.330 122.820 -0.083 0.000 1.883 698 A HA -0.120 4.194 4.320 -0.009 0.000 0.217 698 A C 2.444 179.925 177.584 -0.171 0.000 1.186 698 A CA 2.306 54.230 52.037 -0.187 0.000 0.624 698 A CB -1.677 17.326 19.000 0.005 0.000 0.822 698 A HN 0.589 nan 8.150 nan 0.000 0.444 699 A N -0.535 122.253 122.820 -0.053 0.000 1.898 699 A HA 0.034 4.348 4.320 -0.009 0.000 0.216 699 A C 2.194 179.800 177.584 0.037 0.000 1.181 699 A CA 1.403 53.454 52.037 0.024 0.000 0.620 699 A CB -0.568 18.492 19.000 0.100 0.000 0.819 699 A HN 0.466 nan 8.150 nan 0.000 0.442 700 L N -0.585 120.614 121.223 -0.042 0.000 2.017 700 L HA -0.153 4.182 4.340 -0.009 0.000 0.208 700 L C 2.463 179.232 176.870 -0.169 0.000 1.073 700 L CA 0.748 55.511 54.840 -0.130 0.000 0.745 700 L CB -0.440 41.542 42.059 -0.128 0.000 0.894 700 L HN 0.296 nan 8.230 nan 0.000 0.432 701 L N -0.802 120.245 121.223 -0.293 0.000 2.093 701 L HA -0.131 4.204 4.340 -0.009 0.000 0.208 701 L C 2.663 179.342 176.870 -0.318 0.000 1.085 701 L CA 1.461 56.100 54.840 -0.334 0.000 0.755 701 L CB -1.079 40.651 42.059 -0.549 0.000 0.904 701 L HN 0.237 nan 8.230 nan 0.000 0.435 702 S N -0.493 115.045 115.700 -0.271 0.000 2.382 702 S HA -0.132 4.333 4.470 -0.009 0.000 0.228 702 S C 2.188 176.691 174.600 -0.161 0.000 1.027 702 S CA 1.336 59.402 58.200 -0.223 0.000 0.991 702 S CB 0.037 63.156 63.200 -0.135 0.000 0.823 702 S HN 0.384 nan 8.310 nan 0.000 0.469 703 S N 1.415 117.056 115.700 -0.098 0.000 2.387 703 S HA 0.125 4.590 4.470 -0.009 0.000 0.226 703 S C 1.758 176.275 174.600 -0.139 0.000 1.026 703 S CA 0.640 58.807 58.200 -0.053 0.000 0.972 703 S CB -0.287 62.946 63.200 0.056 0.000 0.814 703 S HN 0.357 nan 8.310 nan 0.000 0.477 704 L N 1.622 122.715 121.223 -0.217 0.000 2.093 704 L HA -0.120 4.215 4.340 -0.009 0.000 0.208 704 L C 2.159 178.913 176.870 -0.193 0.000 1.085 704 L CA 0.824 55.499 54.840 -0.274 0.000 0.755 704 L CB -0.577 41.264 42.059 -0.362 0.000 0.904 704 L HN 0.248 nan 8.230 nan 0.000 0.435 705 N N -0.126 118.435 118.700 -0.232 0.000 2.120 705 N HA -0.216 4.519 4.740 -0.009 0.000 0.188 705 N C 1.822 177.242 175.510 -0.150 0.000 1.024 705 N CA 1.195 54.099 53.050 -0.244 0.000 0.852 705 N CB -0.164 38.037 38.487 -0.477 0.000 1.003 705 N HN 0.267 nan 8.380 nan 0.000 0.424 706 E N 0.930 121.055 120.200 -0.126 0.000 2.106 706 E HA -0.082 4.263 4.350 -0.009 0.000 0.192 706 E C 1.848 178.417 176.600 -0.051 0.000 0.984 706 E CA 0.476 56.833 56.400 -0.072 0.000 0.806 706 E CB -0.443 29.227 29.700 -0.051 0.000 0.750 706 E HN 0.209 nan 8.360 nan 0.000 0.458 707 L N -0.007 121.180 121.223 -0.059 0.000 2.083 707 L HA 0.036 4.371 4.340 -0.009 0.000 0.209 707 L C 2.143 179.003 176.870 -0.016 0.000 1.083 707 L CA 2.369 57.189 54.840 -0.034 0.000 0.752 707 L CB -1.040 40.988 42.059 -0.052 0.000 0.899 707 L HN 0.243 nan 8.230 nan 0.000 0.433 708 G N -1.211 107.571 108.800 -0.031 0.000 2.421 708 G HA2 -0.337 3.618 3.960 -0.009 0.000 0.216 708 G HA3 -0.337 3.618 3.960 -0.009 0.000 0.216 708 G C 1.480 176.334 174.900 -0.077 0.000 1.171 708 G CA 0.843 45.929 45.100 -0.024 0.000 0.775 708 G HN 0.466 nan 8.290 nan 0.000 0.543 709 E N 0.546 120.698 120.200 -0.080 0.000 2.085 709 E HA -0.095 4.250 4.350 -0.009 0.000 0.194 709 E C 2.639 179.226 176.600 -0.022 0.000 0.994 709 E CA 1.101 57.457 56.400 -0.072 0.000 0.801 709 E CB -0.139 29.531 29.700 -0.051 0.000 0.743 709 E HN 0.450 nan 8.360 nan 0.000 0.453 710 R N -0.374 120.133 120.500 0.011 0.000 2.073 710 R HA -0.039 4.296 4.340 -0.009 0.000 0.229 710 R C 2.492 178.884 176.300 0.153 0.000 1.120 710 R CA 1.256 57.401 56.100 0.076 0.000 0.967 710 R CB -0.217 30.122 30.300 0.065 0.000 0.862 710 R HN 0.218 nan 8.270 nan 0.000 0.436 711 Q N 0.659 120.512 119.800 0.088 0.000 2.170 711 Q HA -0.131 4.204 4.340 -0.009 0.000 0.203 711 Q C 2.160 178.232 176.000 0.121 0.000 0.976 711 Q CA 0.961 56.827 55.803 0.106 0.000 0.858 711 Q CB -0.180 28.597 28.738 0.066 0.000 0.907 711 Q HN 0.198 nan 8.270 nan 0.000 0.433 712 L N 0.130 121.378 121.223 0.042 0.000 2.079 712 L HA -0.160 4.175 4.340 -0.009 0.000 0.210 712 L C 2.231 179.122 176.870 0.036 0.000 1.081 712 L CA 1.272 56.111 54.840 -0.002 0.000 0.752 712 L CB -0.590 41.388 42.059 -0.134 0.000 0.896 712 L HN -0.049 nan 8.230 nan 0.000 0.433 713 V N -0.844 119.092 119.914 0.037 0.000 2.295 713 V HA -0.345 3.770 4.120 -0.009 0.000 0.246 713 V C 2.393 178.471 176.094 -0.025 0.000 1.049 713 V CA 2.140 64.431 62.300 -0.015 0.000 1.024 713 V CB -0.877 30.906 31.823 -0.066 0.000 0.648 713 V HN 0.550 nan 8.190 nan 0.000 0.447 714 H N -0.851 118.240 119.070 0.035 0.000 2.389 714 H HA -0.079 4.472 4.556 -0.008 0.000 0.299 714 H C 2.138 177.527 175.328 0.102 0.000 1.081 714 H CA 1.628 57.710 56.048 0.056 0.000 1.345 714 H CB -0.290 29.491 29.762 0.031 0.000 1.393 714 H HN 0.232 nan 8.280 nan 0.000 0.520 715 V N -0.189 119.849 119.914 0.206 0.000 2.427 715 V HA -0.193 3.922 4.120 -0.009 0.000 0.248 715 V C 2.269 178.520 176.094 0.261 0.000 1.051 715 V CA 1.237 63.678 62.300 0.234 0.000 1.048 715 V CB -0.384 31.543 31.823 0.173 0.000 0.666 715 V HN 0.266 nan 8.190 nan 0.000 0.456 716 V N -0.175 119.820 119.914 0.136 0.000 2.307 716 V HA -0.247 3.868 4.120 -0.009 0.000 0.245 716 V C 2.422 178.540 176.094 0.040 0.000 1.045 716 V CA 1.951 64.293 62.300 0.070 0.000 1.024 716 V CB -0.643 31.207 31.823 0.046 0.000 0.651 716 V HN 0.528 nan 8.190 nan 0.000 0.449 717 K N -1.203 119.232 120.400 0.058 0.000 2.097 717 K HA -0.234 4.081 4.320 -0.009 0.000 0.205 717 K C 1.952 178.591 176.600 0.065 0.000 1.050 717 K CA 1.901 58.212 56.287 0.040 0.000 0.938 717 K CB -0.306 32.203 32.500 0.014 0.000 0.718 717 K HN 0.646 nan 8.250 nan 0.000 0.442 718 W N 1.773 123.033 121.300 -0.067 0.000 2.354 718 W HA -0.206 4.450 4.660 -0.008 0.000 0.315 718 W C 2.181 178.592 176.519 -0.180 0.000 1.206 718 W CA 2.067 59.362 57.345 -0.082 0.000 1.290 718 W CB -0.534 28.895 29.460 -0.053 0.000 1.152 718 W HN 0.042 nan 8.180 nan 0.000 0.489 719 A N 0.869 123.431 122.820 -0.431 0.000 1.908 719 A HA -0.253 4.062 4.320 -0.009 0.000 0.218 719 A C 1.939 178.867 177.584 -1.095 0.000 1.181 719 A CA 2.229 53.596 52.037 -1.116 0.000 0.627 719 A CB -0.880 17.554 19.000 -0.944 0.000 0.818 719 A HN 0.433 nan 8.150 nan 0.000 0.445 720 K N -0.507 119.592 120.400 -0.501 0.000 2.360 720 K HA 0.034 4.349 4.320 -0.009 0.000 0.201 720 K C 1.568 178.138 176.600 -0.049 0.000 1.046 720 K CA 0.819 57.057 56.287 -0.080 0.000 0.945 720 K CB -0.176 32.357 32.500 0.055 0.000 0.750 720 K HN 0.460 nan 8.250 nan 0.000 0.464 721 A N 0.599 123.309 122.820 -0.184 0.000 2.348 721 A HA 0.187 4.502 4.320 -0.009 0.000 0.224 721 A C 0.498 177.984 177.584 -0.164 0.000 1.227 721 A CA -0.266 51.699 52.037 -0.121 0.000 0.885 721 A CB 0.098 19.043 19.000 -0.092 0.000 0.933 721 A HN 0.077 nan 8.150 nan 0.000 0.506 722 L N 1.040 122.098 121.223 -0.276 0.000 2.426 722 L HA 0.224 4.559 4.340 -0.009 0.000 0.271 722 L C -2.239 174.685 176.870 0.089 0.000 1.169 722 L CA -1.898 52.835 54.840 -0.179 0.000 0.836 722 L CB 0.585 42.453 42.059 -0.319 0.000 1.112 722 L HN 0.037 nan 8.230 nan 0.000 0.465 723 P HA 0.001 nan 4.420 nan 0.000 0.261 723 P C 0.703 178.154 177.300 0.251 0.000 1.183 723 P CA 0.876 64.082 63.100 0.178 0.000 0.761 723 P CB 0.658 32.473 31.700 0.193 0.000 0.785 724 G N 2.770 111.657 108.800 0.145 0.000 2.212 724 G HA2 -0.397 3.558 3.960 -0.009 0.000 0.266 724 G HA3 -0.397 3.558 3.960 -0.009 0.000 0.266 724 G C 0.925 175.903 174.900 0.130 0.000 0.978 724 G CA 0.317 45.477 45.100 0.101 0.000 0.632 724 G HN 0.496 nan 8.290 nan 0.000 0.537 725 F N 1.841 121.831 119.950 0.066 0.000 2.126 725 F HA -0.012 4.510 4.527 -0.008 0.000 0.299 725 F C 2.632 178.459 175.800 0.045 0.000 1.096 725 F CA 2.181 60.227 58.000 0.076 0.000 1.255 725 F CB -0.030 38.992 39.000 0.038 0.000 0.997 725 F HN 0.116 nan 8.300 nan 0.000 0.479 726 R N 0.591 121.144 120.500 0.088 0.000 2.241 726 R HA -0.140 4.195 4.340 -0.009 0.000 0.224 726 R C 1.636 177.875 176.300 -0.102 0.000 1.101 726 R CA 1.133 57.224 56.100 -0.015 0.000 0.995 726 R CB -1.571 28.748 30.300 0.032 0.000 0.870 726 R HN 0.538 nan 8.270 nan 0.000 0.463 727 N N 0.085 118.712 118.700 -0.123 0.000 2.459 727 N HA -0.010 4.724 4.740 -0.009 0.000 0.181 727 N C 0.164 175.593 175.510 -0.134 0.000 1.046 727 N CA -0.053 52.885 53.050 -0.188 0.000 0.904 727 N CB 0.130 38.450 38.487 -0.278 0.000 0.964 727 N HN 0.051 nan 8.380 nan 0.000 0.444 728 L N 1.036 122.182 121.223 -0.128 0.000 2.452 728 L HA 0.043 4.378 4.340 -0.009 0.000 0.267 728 L C 0.986 177.874 176.870 0.029 0.000 1.188 728 L CA -0.402 54.435 54.840 -0.005 0.000 0.821 728 L CB 0.317 42.277 42.059 -0.164 0.000 1.102 728 L HN 0.313 nan 8.230 nan 0.000 0.470 729 H N 1.395 120.504 119.070 0.065 0.000 2.897 729 H HA -0.056 4.495 4.556 -0.009 0.000 0.347 729 H C 0.848 176.167 175.328 -0.016 0.000 1.068 729 H CA 0.411 56.483 56.048 0.040 0.000 1.426 729 H CB 1.530 31.319 29.762 0.045 0.000 1.410 729 H HN 0.484 nan 8.280 nan 0.000 0.597 730 V N 4.971 124.868 119.914 -0.028 0.000 2.324 730 V HA -0.280 3.834 4.120 -0.009 0.000 0.250 730 V C 1.508 177.712 176.094 0.184 0.000 1.060 730 V CA 2.586 64.921 62.300 0.059 0.000 1.042 730 V CB -0.200 31.618 31.823 -0.008 0.000 0.650 730 V HN 0.766 nan 8.190 nan 0.000 0.450 731 D N -0.182 120.453 120.400 0.392 0.000 2.178 731 D HA -0.134 4.500 4.640 -0.009 0.000 0.201 731 D C 1.855 178.203 176.300 0.080 0.000 0.980 731 D CA 1.555 55.649 54.000 0.156 0.000 0.842 731 D CB -0.316 40.502 40.800 0.029 0.000 0.948 731 D HN 0.548 nan 8.370 nan 0.000 0.472 732 D N 0.496 120.960 120.400 0.107 0.000 2.183 732 D HA -0.073 4.562 4.640 -0.009 0.000 0.203 732 D C 2.080 178.426 176.300 0.076 0.000 0.969 732 D CA 0.471 54.517 54.000 0.076 0.000 0.842 732 D CB -0.146 40.718 40.800 0.107 0.000 0.957 732 D HN 0.321 nan 8.370 nan 0.000 0.484 733 Q N -0.107 119.705 119.800 0.020 0.000 2.050 733 Q HA -0.089 4.246 4.340 -0.009 0.000 0.202 733 Q C 2.293 178.421 176.000 0.214 0.000 0.980 733 Q CA 1.114 56.921 55.803 0.006 0.000 0.840 733 Q CB -0.061 28.631 28.738 -0.077 0.000 0.898 733 Q HN 0.326 nan 8.270 nan 0.000 0.424 734 M N -0.229 119.442 119.600 0.117 0.000 2.099 734 M HA -0.131 4.344 4.480 -0.009 0.000 0.262 734 M C 2.421 178.711 176.300 -0.017 0.000 1.067 734 M CA 1.364 56.708 55.300 0.073 0.000 1.124 734 M CB -0.373 32.250 32.600 0.038 0.000 1.353 734 M HN 0.233 nan 8.290 nan 0.000 0.410 735 A N 0.592 123.362 122.820 -0.083 0.000 1.883 735 A HA -0.145 4.170 4.320 -0.009 0.000 0.217 735 A C 2.233 179.592 177.584 -0.375 0.000 1.186 735 A CA 2.182 54.013 52.037 -0.345 0.000 0.624 735 A CB -1.357 17.530 19.000 -0.188 0.000 0.822 735 A HN 0.446 nan 8.150 nan 0.000 0.444 736 V N -1.763 118.164 119.914 0.021 0.000 2.490 736 V HA -0.217 3.897 4.120 -0.009 0.000 0.250 736 V C 2.206 178.402 176.094 0.169 0.000 1.061 736 V CA 2.043 64.460 62.300 0.195 0.000 1.064 736 V CB -0.905 31.141 31.823 0.370 0.000 0.670 736 V HN 0.494 nan 8.190 nan 0.000 0.461 737 I N 0.039 120.704 120.570 0.158 0.000 2.286 737 I HA -0.196 3.969 4.170 -0.009 0.000 0.245 737 I C 2.947 179.220 176.117 0.259 0.000 1.104 737 I CA 1.690 63.108 61.300 0.195 0.000 1.397 737 I CB -0.402 37.702 38.000 0.174 0.000 1.072 737 I HN 0.315 nan 8.210 nan 0.000 0.417 738 Q N -0.259 119.599 119.800 0.095 0.000 2.226 738 Q HA -0.202 4.133 4.340 -0.009 0.000 0.204 738 Q C 1.804 177.991 176.000 0.312 0.000 0.975 738 Q CA 1.559 57.456 55.803 0.158 0.000 0.866 738 Q CB 0.008 28.656 28.738 -0.151 0.000 0.915 738 Q HN 0.529 nan 8.270 nan 0.000 0.440 739 Y N -1.106 119.331 120.300 0.229 0.000 2.436 739 Y HA 0.031 4.576 4.550 -0.009 0.000 0.288 739 Y C 2.390 178.306 175.900 0.026 0.000 1.112 739 Y CA 0.748 58.900 58.100 0.086 0.000 1.220 739 Y CB -0.094 38.388 38.460 0.036 0.000 1.073 739 Y HN 0.090 nan 8.280 nan 0.000 0.552 740 S N -0.021 115.813 115.700 0.224 0.000 2.535 740 S HA -0.052 4.413 4.470 -0.009 0.000 0.214 740 S C 1.671 176.316 174.600 0.074 0.000 0.980 740 S CA -0.217 58.047 58.200 0.106 0.000 0.907 740 S CB -1.020 62.243 63.200 0.105 0.000 0.790 740 S HN 0.626 nan 8.310 nan 0.000 0.510 741 W N 1.335 122.719 121.300 0.140 0.000 2.321 741 W HA -0.171 4.483 4.660 -0.009 0.000 0.306 741 W C 1.648 178.233 176.519 0.110 0.000 1.217 741 W CA 1.074 58.486 57.345 0.113 0.000 1.257 741 W CB -1.115 28.412 29.460 0.113 0.000 1.145 741 W HN 0.384 nan 8.180 nan 0.000 0.509 742 M N 2.732 121.903 119.600 -0.714 0.000 2.065 742 M HA 0.014 4.489 4.480 -0.009 0.000 0.259 742 M C 2.491 178.660 176.300 -0.218 0.000 1.069 742 M CA 3.070 57.993 55.300 -0.628 0.000 1.110 742 M CB -1.334 30.666 32.600 -1.001 0.000 1.328 742 M HN 0.031 nan 8.290 nan 0.000 0.405 743 G N -0.100 108.583 108.800 -0.195 0.000 2.440 743 G HA2 -0.188 3.767 3.960 -0.009 0.000 0.218 743 G HA3 -0.188 3.767 3.960 -0.009 0.000 0.218 743 G C 1.536 176.450 174.900 0.023 0.000 1.154 743 G CA 1.229 46.280 45.100 -0.081 0.000 0.767 743 G HN 0.504 nan 8.290 nan 0.000 0.552 744 L N -0.257 120.982 121.223 0.028 0.000 2.012 744 L HA -0.105 4.229 4.340 -0.009 0.000 0.210 744 L C 3.143 180.077 176.870 0.107 0.000 1.073 744 L CA 1.381 56.251 54.840 0.050 0.000 0.748 744 L CB -0.326 41.748 42.059 0.025 0.000 0.891 744 L HN 0.239 nan 8.230 nan 0.000 0.431 745 M N -1.335 118.343 119.600 0.130 0.000 2.175 745 M HA -0.162 4.312 4.480 -0.009 0.000 0.264 745 M C 2.280 178.676 176.300 0.160 0.000 1.063 745 M CA 1.188 56.579 55.300 0.152 0.000 1.119 745 M CB -0.290 32.447 32.600 0.229 0.000 1.377 745 M HN 0.076 nan 8.290 nan 0.000 0.415 746 V N -0.164 119.840 119.914 0.150 0.000 2.427 746 V HA -0.249 3.866 4.120 -0.009 0.000 0.248 746 V C 2.120 178.348 176.094 0.223 0.000 1.051 746 V CA 1.706 64.091 62.300 0.141 0.000 1.048 746 V CB -0.691 31.184 31.823 0.087 0.000 0.666 746 V HN 0.341 nan 8.190 nan 0.000 0.456 747 F N 1.412 121.436 119.950 0.124 0.000 2.113 747 F HA -0.102 4.420 4.527 -0.008 0.000 0.297 747 F C 2.288 178.309 175.800 0.368 0.000 1.103 747 F CA 1.342 59.498 58.000 0.260 0.000 1.248 747 F CB -0.576 38.541 39.000 0.195 0.000 0.999 747 F HN 0.081 nan 8.300 nan 0.000 0.475 748 A N 0.296 123.314 122.820 0.330 0.000 1.933 748 A HA -0.194 4.121 4.320 -0.009 0.000 0.218 748 A C 2.321 179.957 177.584 0.087 0.000 1.175 748 A CA 1.655 53.849 52.037 0.263 0.000 0.628 748 A CB -0.832 18.272 19.000 0.174 0.000 0.814 748 A HN 0.481 nan 8.150 nan 0.000 0.444 749 M N 0.177 119.818 119.600 0.067 0.000 2.175 749 M HA -0.099 4.376 4.480 -0.009 0.000 0.264 749 M C 2.035 178.287 176.300 -0.081 0.000 1.063 749 M CA 1.926 57.208 55.300 -0.029 0.000 1.119 749 M CB -1.297 31.259 32.600 -0.074 0.000 1.377 749 M HN 0.385 nan 8.290 nan 0.000 0.415 750 G N -0.382 108.423 108.800 0.008 0.000 2.422 750 G HA2 -0.281 3.674 3.960 -0.009 0.000 0.218 750 G HA3 -0.281 3.674 3.960 -0.009 0.000 0.218 750 G C 1.461 176.350 174.900 -0.019 0.000 1.146 750 G CA 0.580 45.734 45.100 0.091 0.000 0.769 750 G HN 0.705 nan 8.290 nan 0.000 0.547 751 W N 1.537 122.471 121.300 -0.608 0.000 2.381 751 W HA -0.015 4.640 4.660 -0.008 0.000 0.301 751 W C 2.517 178.648 176.519 -0.646 0.000 1.205 751 W CA 0.939 57.591 57.345 -1.155 0.000 1.285 751 W CB -0.052 28.247 29.460 -1.936 0.000 1.133 751 W HN 0.165 nan 8.180 nan 0.000 0.521 752 R N 0.256 120.512 120.500 -0.406 0.000 2.081 752 R HA -0.137 4.198 4.340 -0.009 0.000 0.235 752 R C 2.466 178.466 176.300 -0.499 0.000 1.131 752 R CA 1.989 57.819 56.100 -0.451 0.000 0.960 752 R CB -0.724 29.456 30.300 -0.200 0.000 0.856 752 R HN 0.047 nan 8.270 nan 0.000 0.436 753 S N 0.790 116.312 115.700 -0.296 0.000 2.356 753 S HA -0.171 4.294 4.470 -0.009 0.000 0.223 753 S C 1.534 175.972 174.600 -0.270 0.000 1.032 753 S CA 1.383 59.453 58.200 -0.216 0.000 1.005 753 S CB -0.341 62.775 63.200 -0.141 0.000 0.867 753 S HN 0.344 nan 8.310 nan 0.000 0.449 754 F N 2.689 122.371 119.950 -0.447 0.000 2.075 754 F HA -0.208 4.314 4.527 -0.009 0.000 0.297 754 F C 2.793 178.238 175.800 -0.591 0.000 1.113 754 F CA 1.835 59.546 58.000 -0.482 0.000 1.218 754 F CB -0.777 37.918 39.000 -0.507 0.000 0.984 754 F HN 0.309 nan 8.300 nan 0.000 0.472 755 T N -1.968 111.927 114.554 -1.099 0.000 2.821 755 T HA -0.145 4.200 4.350 -0.009 0.000 0.267 755 T C 1.508 175.743 174.700 -0.774 0.000 1.046 755 T CA 1.772 63.200 62.100 -1.121 0.000 1.139 755 T CB -0.975 67.227 68.868 -1.109 0.000 0.871 755 T HN 0.486 nan 8.240 nan 0.000 0.454 756 N N 0.938 119.217 118.700 -0.701 0.000 2.305 756 N HA 0.097 4.832 4.740 -0.009 0.000 0.179 756 N C 1.210 176.471 175.510 -0.416 0.000 1.019 756 N CA 1.129 53.814 53.050 -0.608 0.000 0.869 756 N CB 0.315 38.217 38.487 -0.976 0.000 1.000 756 N HN 0.461 nan 8.380 nan 0.000 0.431 757 V N -2.279 117.422 119.914 -0.355 0.000 2.991 757 V HA 0.349 4.464 4.120 -0.009 0.000 0.355 757 V C 0.055 176.026 176.094 -0.204 0.000 1.384 757 V CA -0.599 61.577 62.300 -0.206 0.000 1.171 757 V CB -0.220 31.557 31.823 -0.077 0.000 1.190 757 V HN 0.189 nan 8.190 nan 0.000 0.540 758 N N 2.001 120.513 118.700 -0.315 0.000 2.716 758 N HA -0.286 4.449 4.740 -0.009 0.000 0.250 758 N C 0.615 176.054 175.510 -0.119 0.000 1.033 758 N CA 1.090 53.982 53.050 -0.263 0.000 0.727 758 N CB -1.405 36.962 38.487 -0.201 0.000 0.950 758 N HN 1.041 nan 8.380 nan 0.000 0.541 759 S N -2.818 112.815 115.700 -0.111 0.000 3.380 759 S HA -0.332 4.133 4.470 -0.009 0.000 0.300 759 S C 1.171 175.731 174.600 -0.065 0.000 1.255 759 S CA 1.215 59.365 58.200 -0.082 0.000 0.963 759 S CB -1.176 61.965 63.200 -0.097 0.000 1.106 759 S HN 0.809 nan 8.310 nan 0.000 0.629 760 R N 0.131 120.599 120.500 -0.054 0.000 2.148 760 R HA 0.171 4.506 4.340 -0.009 0.000 0.227 760 R C 0.621 176.924 176.300 0.005 0.000 1.103 760 R CA 1.213 57.302 56.100 -0.019 0.000 0.983 760 R CB 0.056 30.345 30.300 -0.018 0.000 0.874 760 R HN 0.582 nan 8.270 nan 0.000 0.451 761 M N -0.416 119.185 119.600 0.001 0.000 2.683 761 M HA 0.293 4.768 4.480 -0.009 0.000 0.274 761 M C -1.367 174.922 176.300 -0.018 0.000 1.272 761 M CA -0.888 54.430 55.300 0.031 0.000 0.833 761 M CB 2.522 35.168 32.600 0.077 0.000 1.708 761 M HN -0.179 nan 8.290 nan 0.000 0.463 762 L N 1.609 122.806 121.223 -0.044 0.000 2.261 762 L HA 0.275 4.610 4.340 -0.009 0.000 0.289 762 L C -1.098 175.595 176.870 -0.295 0.000 1.059 762 L CA -0.314 54.352 54.840 -0.291 0.000 0.816 762 L CB 0.241 41.983 42.059 -0.530 0.000 1.191 762 L HN 0.578 nan 8.230 nan 0.000 0.431 763 Y N 3.878 123.957 120.300 -0.368 0.000 2.736 763 Y HA 0.138 4.683 4.550 -0.009 0.000 0.339 763 Y C 0.783 176.530 175.900 -0.255 0.000 1.301 763 Y CA -0.198 57.763 58.100 -0.231 0.000 1.676 763 Y CB -0.125 38.222 38.460 -0.188 0.000 1.725 763 Y HN 0.483 nan 8.280 nan 0.000 0.466 764 F N 1.943 121.794 119.950 -0.164 0.000 2.134 764 F HA 0.027 4.548 4.527 -0.010 0.000 0.299 764 F C 1.460 177.172 175.800 -0.148 0.000 1.097 764 F CA 1.229 59.126 58.000 -0.171 0.000 1.264 764 F CB -0.267 38.558 39.000 -0.292 0.000 1.001 764 F HN 0.382 nan 8.300 nan 0.000 0.479 765 A N -2.042 120.703 122.820 -0.125 0.000 2.601 765 A HA 0.502 4.817 4.320 -0.009 0.000 0.291 765 A C -2.137 175.130 177.584 -0.528 0.000 1.075 765 A CA -1.028 50.898 52.037 -0.186 0.000 0.671 765 A CB 0.245 19.211 19.000 -0.057 0.000 1.277 765 A HN -0.159 nan 8.150 nan 0.000 0.417 766 P HA -0.138 nan 4.420 nan 0.000 0.217 766 P C 0.378 177.555 177.300 -0.205 0.000 1.148 766 P CA 1.963 64.898 63.100 -0.275 0.000 0.828 766 P CB 0.114 31.819 31.700 0.008 0.000 0.783 767 D N -1.888 118.445 120.400 -0.112 0.000 2.388 767 D HA 0.106 4.741 4.640 -0.009 0.000 0.221 767 D C 0.038 176.350 176.300 0.020 0.000 1.133 767 D CA -0.107 53.880 54.000 -0.021 0.000 0.831 767 D CB -0.254 40.559 40.800 0.023 0.000 0.962 767 D HN 0.089 nan 8.370 nan 0.000 0.502 768 L N 0.954 122.146 121.223 -0.052 0.000 2.457 768 L HA 0.296 4.631 4.340 -0.009 0.000 0.259 768 L C -1.673 175.255 176.870 0.097 0.000 1.377 768 L CA -0.631 54.230 54.840 0.036 0.000 0.887 768 L CB 1.508 43.568 42.059 0.001 0.000 1.085 768 L HN -0.200 nan 8.230 nan 0.000 0.509 769 V N 3.313 123.296 119.914 0.115 0.000 2.417 769 V HA 0.477 4.591 4.120 -0.009 0.000 0.291 769 V C -0.397 175.934 176.094 0.395 0.000 1.024 769 V CA -0.417 61.965 62.300 0.137 0.000 0.861 769 V CB 1.470 33.286 31.823 -0.012 0.000 0.985 769 V HN 0.287 nan 8.190 nan 0.000 0.436 770 F N 5.025 125.041 119.950 0.110 0.000 2.405 770 F HA 0.466 4.989 4.527 -0.006 0.000 0.355 770 F C 0.655 176.511 175.800 0.093 0.000 1.121 770 F CA -1.330 56.752 58.000 0.136 0.000 1.112 770 F CB 1.082 40.236 39.000 0.256 0.000 1.126 770 F HN 0.673 nan 8.300 nan 0.000 0.481 771 N N 1.678 120.500 118.700 0.204 0.000 2.448 771 N HA 0.178 4.913 4.740 -0.009 0.000 0.274 771 N C 0.719 176.344 175.510 0.192 0.000 1.239 771 N CA -0.570 52.579 53.050 0.164 0.000 0.982 771 N CB 0.409 38.974 38.487 0.130 0.000 1.199 771 N HN 0.435 nan 8.380 nan 0.000 0.576 772 E N -0.959 119.361 120.200 0.200 0.000 2.118 772 E HA -0.246 4.099 4.350 -0.009 0.000 0.195 772 E C 1.273 178.048 176.600 0.291 0.000 0.992 772 E CA 1.208 57.773 56.400 0.274 0.000 0.804 772 E CB -0.439 29.430 29.700 0.283 0.000 0.741 772 E HN 0.636 nan 8.360 nan 0.000 0.458 773 Y N 1.897 122.261 120.300 0.105 0.000 2.165 773 Y HA -0.226 4.322 4.550 -0.003 0.000 0.286 773 Y C 2.304 178.239 175.900 0.058 0.000 1.155 773 Y CA 1.790 59.928 58.100 0.063 0.000 1.164 773 Y CB -0.079 38.385 38.460 0.007 0.000 0.978 773 Y HN -0.121 nan 8.280 nan 0.000 0.513 774 R N -0.758 119.706 120.500 -0.060 0.000 2.115 774 R HA -0.126 4.209 4.340 -0.009 0.000 0.226 774 R C 2.343 178.484 176.300 -0.264 0.000 1.100 774 R CA 1.611 57.465 56.100 -0.408 0.000 0.980 774 R CB -0.288 29.510 30.300 -0.837 0.000 0.875 774 R HN 0.422 nan 8.270 nan 0.000 0.445 775 M N -0.512 119.150 119.600 0.103 0.000 2.108 775 M HA -0.224 4.251 4.480 -0.009 0.000 0.261 775 M C 2.406 178.899 176.300 0.321 0.000 1.066 775 M CA 1.524 57.016 55.300 0.320 0.000 1.107 775 M CB -0.478 32.281 32.600 0.265 0.000 1.356 775 M HN 0.284 nan 8.290 nan 0.000 0.406 776 H N 0.551 119.747 119.070 0.210 0.000 2.333 776 H HA -0.136 4.416 4.556 -0.007 0.000 0.302 776 H C 1.952 177.251 175.328 -0.049 0.000 1.075 776 H CA 1.762 57.856 56.048 0.077 0.000 1.348 776 H CB 0.053 29.761 29.762 -0.091 0.000 1.393 776 H HN 0.116 nan 8.280 nan 0.000 0.509 777 K N 1.209 121.554 120.400 -0.091 0.000 2.209 777 K HA -0.097 4.218 4.320 -0.009 0.000 0.204 777 K C 2.330 178.963 176.600 0.056 0.000 1.048 777 K CA 1.480 57.694 56.287 -0.121 0.000 0.940 777 K CB -0.430 31.895 32.500 -0.291 0.000 0.729 777 K HN 0.317 nan 8.250 nan 0.000 0.451 778 S N -0.052 115.705 115.700 0.094 0.000 2.515 778 S HA -0.033 4.432 4.470 -0.009 0.000 0.231 778 S C 0.573 175.405 174.600 0.386 0.000 0.987 778 S CA 0.523 58.896 58.200 0.289 0.000 0.936 778 S CB -0.385 63.005 63.200 0.317 0.000 0.766 778 S HN 0.437 nan 8.310 nan 0.000 0.528 779 R N -0.203 120.385 120.500 0.147 0.000 3.963 779 R HA -0.154 4.181 4.340 -0.009 0.000 0.394 779 R C 0.021 176.342 176.300 0.035 0.000 1.131 779 R CA 1.478 57.630 56.100 0.086 0.000 1.059 779 R CB -2.519 27.861 30.300 0.134 0.000 1.614 779 R HN 0.788 nan 8.270 nan 0.000 0.546 780 M N -3.272 116.264 119.600 -0.106 0.000 3.189 780 M HA 0.242 4.716 4.480 -0.009 0.000 0.365 780 M C 0.553 176.815 176.300 -0.065 0.000 1.447 780 M CA -0.536 54.577 55.300 -0.312 0.000 0.739 780 M CB 0.347 32.440 32.600 -0.846 0.000 1.411 780 M HN 0.051 nan 8.290 nan 0.000 0.494 781 Y N 2.440 122.703 120.300 -0.062 0.000 2.097 781 Y HA -0.269 4.276 4.550 -0.009 0.000 0.282 781 Y C 2.663 178.574 175.900 0.019 0.000 1.152 781 Y CA 2.947 61.054 58.100 0.012 0.000 1.136 781 Y CB 0.010 38.487 38.460 0.029 0.000 0.975 781 Y HN 0.678 nan 8.280 nan 0.000 0.498 782 S N -0.242 115.540 115.700 0.137 0.000 2.370 782 S HA -0.309 4.156 4.470 -0.009 0.000 0.226 782 S C 1.746 176.314 174.600 -0.054 0.000 1.033 782 S CA 1.625 59.857 58.200 0.054 0.000 1.011 782 S CB -0.714 62.546 63.200 0.100 0.000 0.852 782 S HN 0.618 nan 8.310 nan 0.000 0.457 783 Q N 0.502 120.263 119.800 -0.065 0.000 2.079 783 Q HA 0.067 4.402 4.340 -0.009 0.000 0.200 783 Q C 2.508 178.457 176.000 -0.085 0.000 0.974 783 Q CA 1.656 57.414 55.803 -0.075 0.000 0.840 783 Q CB -0.948 27.726 28.738 -0.107 0.000 0.898 783 Q HN 0.682 nan 8.270 nan 0.000 0.430 784 C N -0.657 118.576 119.300 -0.113 0.000 2.425 784 C HA -0.065 4.389 4.460 -0.009 0.000 0.277 784 C C 2.553 177.445 174.990 -0.164 0.000 1.280 784 C CA 0.464 59.422 59.018 -0.100 0.000 1.744 784 C CB -0.703 27.005 27.740 -0.053 0.000 1.989 784 C HN 0.343 nan 8.230 nan 0.000 0.491 785 V N 0.846 120.597 119.914 -0.272 0.000 2.427 785 V HA -0.187 3.928 4.120 -0.009 0.000 0.248 785 V C 2.519 178.576 176.094 -0.061 0.000 1.051 785 V CA 1.719 63.894 62.300 -0.208 0.000 1.048 785 V CB -0.657 31.019 31.823 -0.245 0.000 0.666 785 V HN 0.516 nan 8.190 nan 0.000 0.456 786 R N -0.543 119.924 120.500 -0.055 0.000 2.092 786 R HA -0.040 4.295 4.340 -0.009 0.000 0.231 786 R C 2.273 178.577 176.300 0.007 0.000 1.119 786 R CA 1.380 57.470 56.100 -0.016 0.000 0.970 786 R CB -0.314 29.965 30.300 -0.035 0.000 0.864 786 R HN 0.443 nan 8.270 nan 0.000 0.440 787 M N -0.068 119.515 119.600 -0.028 0.000 2.254 787 M HA -0.078 4.397 4.480 -0.009 0.000 0.265 787 M C 2.378 178.645 176.300 -0.054 0.000 1.066 787 M CA 1.107 56.386 55.300 -0.035 0.000 1.123 787 M CB -0.132 32.430 32.600 -0.063 0.000 1.388 787 M HN 0.012 nan 8.290 nan 0.000 0.425 788 R N -0.120 120.343 120.500 -0.061 0.000 2.090 788 R HA -0.161 4.174 4.340 -0.009 0.000 0.228 788 R C 2.066 178.309 176.300 -0.095 0.000 1.110 788 R CA 1.478 57.530 56.100 -0.080 0.000 0.973 788 R CB -0.648 29.612 30.300 -0.067 0.000 0.869 788 R HN 0.469 nan 8.270 nan 0.000 0.440 789 H N 0.729 119.728 119.070 -0.118 0.000 2.357 789 H HA -0.132 4.419 4.556 -0.009 0.000 0.301 789 H C 1.981 177.179 175.328 -0.217 0.000 1.082 789 H CA 1.649 57.622 56.048 -0.126 0.000 1.342 789 H CB -0.034 29.722 29.762 -0.010 0.000 1.389 789 H HN 0.175 nan 8.280 nan 0.000 0.511 790 L N 0.505 121.735 121.223 0.011 0.000 2.012 790 L HA -0.164 4.171 4.340 -0.009 0.000 0.210 790 L C 2.821 179.506 176.870 -0.308 0.000 1.073 790 L CA 2.246 57.017 54.840 -0.114 0.000 0.748 790 L CB -1.217 40.821 42.059 -0.035 0.000 0.891 790 L HN 0.190 nan 8.230 nan 0.000 0.431 791 S N -1.146 114.457 115.700 -0.162 0.000 2.370 791 S HA -0.274 4.191 4.470 -0.009 0.000 0.226 791 S C 1.973 176.406 174.600 -0.278 0.000 1.033 791 S CA 1.719 59.892 58.200 -0.045 0.000 1.011 791 S CB -0.308 62.863 63.200 -0.049 0.000 0.852 791 S HN 0.710 nan 8.310 nan 0.000 0.457 792 Q N 0.149 119.606 119.800 -0.571 0.000 2.170 792 Q HA -0.104 4.230 4.340 -0.009 0.000 0.203 792 Q C 2.151 177.344 176.000 -1.346 0.000 0.976 792 Q CA 1.428 56.589 55.803 -1.071 0.000 0.858 792 Q CB -0.187 27.593 28.738 -1.597 0.000 0.907 792 Q HN 0.684 nan 8.270 nan 0.000 0.433 793 E N -0.070 119.552 120.200 -0.963 0.000 2.204 793 E HA -0.159 4.185 4.350 -0.009 0.000 0.195 793 E C 1.510 177.830 176.600 -0.467 0.000 0.990 793 E CA 0.635 56.722 56.400 -0.520 0.000 0.821 793 E CB -0.043 29.482 29.700 -0.293 0.000 0.750 793 E HN 0.300 nan 8.360 nan 0.000 0.477 794 F N 0.331 119.953 119.950 -0.546 0.000 2.216 794 F HA -0.081 4.441 4.527 -0.009 0.000 0.300 794 F C 2.371 177.584 175.800 -0.980 0.000 1.085 794 F CA 1.295 58.910 58.000 -0.642 0.000 1.326 794 F CB -0.673 37.855 39.000 -0.786 0.000 1.027 794 F HN 0.044 nan 8.300 nan 0.000 0.497 795 G N -1.159 107.028 108.800 -1.022 0.000 2.408 795 G HA2 -0.160 3.794 3.960 -0.009 0.000 0.213 795 G HA3 -0.160 3.794 3.960 -0.009 0.000 0.213 795 G C 1.391 176.249 174.900 -0.069 0.000 1.177 795 G CA 0.280 45.036 45.100 -0.574 0.000 0.802 795 G HN 0.219 nan 8.290 nan 0.000 0.533 796 W N 0.967 122.180 121.300 -0.145 0.000 2.338 796 W HA 0.109 4.763 4.660 -0.009 0.000 0.304 796 W C 2.251 178.738 176.519 -0.053 0.000 1.212 796 W CA 0.377 57.673 57.345 -0.081 0.000 1.264 796 W CB -1.046 28.352 29.460 -0.102 0.000 1.142 796 W HN 0.130 nan 8.180 nan 0.000 0.512 797 L N 0.082 121.398 121.223 0.155 0.000 2.591 797 L HA 0.031 4.365 4.340 -0.009 0.000 0.228 797 L C 0.674 177.604 176.870 0.101 0.000 1.133 797 L CA 0.373 55.278 54.840 0.108 0.000 0.880 797 L CB -0.796 41.306 42.059 0.072 0.000 1.033 797 L HN 0.012 nan 8.230 nan 0.000 0.450 798 Q N 0.735 120.588 119.800 0.088 0.000 2.463 798 Q HA -0.196 4.139 4.340 -0.009 0.000 0.299 798 Q C -0.306 175.791 176.000 0.161 0.000 1.353 798 Q CA 0.173 56.048 55.803 0.120 0.000 0.828 798 Q CB -1.280 27.532 28.738 0.123 0.000 1.157 798 Q HN 0.288 nan 8.270 nan 0.000 0.436 799 I N 1.623 122.309 120.570 0.193 0.000 2.668 799 I HA -0.008 4.157 4.170 -0.009 0.000 0.285 799 I C 1.666 177.996 176.117 0.354 0.000 1.168 799 I CA 0.935 62.411 61.300 0.293 0.000 1.424 799 I CB 0.011 38.298 38.000 0.478 0.000 1.377 799 I HN 0.267 nan 8.210 nan 0.000 0.560 800 T N 4.590 119.298 114.554 0.257 0.000 2.849 800 T HA 0.306 4.650 4.350 -0.009 0.000 0.284 800 T C -1.796 173.026 174.700 0.203 0.000 1.004 800 T CA -1.618 60.632 62.100 0.251 0.000 1.021 800 T CB 1.410 70.381 68.868 0.171 0.000 1.013 800 T HN 0.312 nan 8.240 nan 0.000 0.527 801 P HA -0.066 nan 4.420 nan 0.000 0.218 801 P C 1.443 178.768 177.300 0.042 0.000 1.148 801 P CA 0.940 64.111 63.100 0.119 0.000 0.822 801 P CB 0.051 31.894 31.700 0.238 0.000 0.784 802 Q N -0.418 119.433 119.800 0.085 0.000 2.123 802 Q HA -0.114 4.221 4.340 -0.009 0.000 0.199 802 Q C 1.999 178.047 176.000 0.080 0.000 0.966 802 Q CA 1.354 57.205 55.803 0.079 0.000 0.845 802 Q CB -0.747 28.049 28.738 0.096 0.000 0.907 802 Q HN 0.407 nan 8.270 nan 0.000 0.439 803 E N -0.442 119.814 120.200 0.094 0.000 2.106 803 E HA -0.153 4.192 4.350 -0.009 0.000 0.192 803 E C 1.560 178.218 176.600 0.097 0.000 0.984 803 E CA 0.768 57.237 56.400 0.115 0.000 0.806 803 E CB -0.202 29.584 29.700 0.144 0.000 0.750 803 E HN 0.299 nan 8.360 nan 0.000 0.458 804 F N 1.863 121.707 119.950 -0.177 0.000 2.069 804 F HA -0.214 4.308 4.527 -0.008 0.000 0.298 804 F C 1.877 177.603 175.800 -0.123 0.000 1.113 804 F CA 1.425 59.222 58.000 -0.340 0.000 1.214 804 F CB -0.362 37.822 39.000 -1.361 0.000 0.978 804 F HN -0.099 nan 8.300 nan 0.000 0.474 805 L N -0.577 120.424 121.223 -0.370 0.000 2.012 805 L HA -0.304 4.031 4.340 -0.009 0.000 0.210 805 L C 2.876 179.691 176.870 -0.091 0.000 1.073 805 L CA 1.629 56.284 54.840 -0.309 0.000 0.748 805 L CB -1.201 40.810 42.059 -0.080 0.000 0.891 805 L HN 0.424 nan 8.230 nan 0.000 0.431 806 C N -0.034 119.300 119.300 0.058 0.000 2.440 806 C HA -0.143 4.312 4.460 -0.009 0.000 0.278 806 C C 2.904 178.001 174.990 0.179 0.000 1.295 806 C CA 0.718 59.877 59.018 0.235 0.000 1.738 806 C CB -0.490 27.421 27.740 0.285 0.000 1.987 806 C HN 0.443 nan 8.230 nan 0.000 0.492 807 M N 0.132 119.775 119.600 0.071 0.000 2.132 807 M HA -0.138 4.337 4.480 -0.009 0.000 0.263 807 M C 2.296 178.505 176.300 -0.152 0.000 1.065 807 M CA 1.868 57.165 55.300 -0.005 0.000 1.122 807 M CB -0.509 32.136 32.600 0.075 0.000 1.365 807 M HN 0.347 nan 8.290 nan 0.000 0.411 808 K N 0.614 120.919 120.400 -0.160 0.000 2.057 808 K HA -0.134 4.181 4.320 -0.009 0.000 0.207 808 K C 1.931 178.539 176.600 0.015 0.000 1.049 808 K CA 1.498 57.673 56.287 -0.187 0.000 0.931 808 K CB -0.104 32.163 32.500 -0.388 0.000 0.714 808 K HN 0.273 nan 8.250 nan 0.000 0.440 809 A N 1.230 124.155 122.820 0.175 0.000 1.902 809 A HA -0.156 4.159 4.320 -0.009 0.000 0.217 809 A C 2.118 179.737 177.584 0.057 0.000 1.181 809 A CA 1.332 53.517 52.037 0.247 0.000 0.623 809 A CB -0.695 18.551 19.000 0.409 0.000 0.818 809 A HN 0.373 nan 8.150 nan 0.000 0.443 810 L N -0.600 120.718 121.223 0.158 0.000 2.127 810 L HA -0.162 4.173 4.340 -0.009 0.000 0.211 810 L C 2.399 179.302 176.870 0.055 0.000 1.089 810 L CA 0.912 55.866 54.840 0.190 0.000 0.757 810 L CB -0.305 41.880 42.059 0.211 0.000 0.899 810 L HN 0.419 nan 8.230 nan 0.000 0.434 811 L N -0.771 120.411 121.223 -0.069 0.000 2.265 811 L HA -0.230 4.105 4.340 -0.009 0.000 0.215 811 L C 2.342 179.151 176.870 -0.101 0.000 1.117 811 L CA 0.498 55.269 54.840 -0.115 0.000 0.782 811 L CB -0.258 41.672 42.059 -0.216 0.000 0.914 811 L HN 0.317 nan 8.230 nan 0.000 0.441 812 L N -1.044 120.044 121.223 -0.225 0.000 2.291 812 L HA -0.065 4.270 4.340 -0.009 0.000 0.214 812 L C 0.846 177.458 176.870 -0.430 0.000 1.120 812 L CA 1.558 56.167 54.840 -0.385 0.000 0.799 812 L CB -0.145 41.491 42.059 -0.705 0.000 0.925 812 L HN 0.019 nan 8.230 nan 0.000 0.446 813 F N -1.255 118.732 119.950 0.061 0.000 2.923 813 F HA 0.372 4.894 4.527 -0.008 0.000 0.314 813 F C 1.297 177.225 175.800 0.214 0.000 1.196 813 F CA -0.281 57.786 58.000 0.110 0.000 1.320 813 F CB -0.327 38.474 39.000 -0.332 0.000 0.953 813 F HN -0.098 nan 8.300 nan 0.000 0.505 814 S N 0.806 116.651 115.700 0.243 0.000 2.749 814 S HA 0.403 4.868 4.470 -0.009 0.000 0.246 814 S C -0.037 174.585 174.600 0.036 0.000 1.023 814 S CA -0.135 58.127 58.200 0.104 0.000 1.012 814 S CB 0.273 63.467 63.200 -0.011 0.000 0.942 814 S HN 0.353 nan 8.310 nan 0.000 0.531 815 I N 2.174 122.808 120.570 0.107 0.000 2.651 815 I HA 0.488 4.652 4.170 -0.009 0.000 0.287 815 I C -1.743 174.368 176.117 -0.010 0.000 1.244 815 I CA -0.925 60.378 61.300 0.006 0.000 1.061 815 I CB 1.129 39.131 38.000 0.004 0.000 1.286 815 I HN 0.178 nan 8.210 nan 0.000 0.434 816 I N 5.465 125.952 120.570 -0.138 0.000 3.042 816 I HA 0.761 4.926 4.170 -0.009 0.000 0.310 816 I C -2.815 173.142 176.117 -0.267 0.000 1.117 816 I CA -2.418 58.748 61.300 -0.223 0.000 1.003 816 I CB 2.272 40.052 38.000 -0.367 0.000 1.228 816 I HN 0.227 nan 8.210 nan 0.000 0.443 817 P HA 0.096 nan 4.420 nan 0.000 0.275 817 P C 0.759 177.966 177.300 -0.155 0.000 1.227 817 P CA -0.213 62.757 63.100 -0.217 0.000 0.781 817 P CB 2.103 33.732 31.700 -0.119 0.000 0.906 818 V N 2.236 122.069 119.914 -0.135 0.000 2.490 818 V HA -0.174 3.941 4.120 -0.009 0.000 0.250 818 V C 1.641 177.686 176.094 -0.082 0.000 1.061 818 V CA 1.929 64.170 62.300 -0.098 0.000 1.064 818 V CB -1.029 30.744 31.823 -0.083 0.000 0.670 818 V HN 0.540 nan 8.190 nan 0.000 0.461 819 D N 0.219 120.572 120.400 -0.079 0.000 2.363 819 D HA 0.234 4.868 4.640 -0.009 0.000 0.226 819 D C 1.141 177.399 176.300 -0.070 0.000 1.020 819 D CA 1.144 55.105 54.000 -0.065 0.000 0.892 819 D CB 0.074 40.842 40.800 -0.054 0.000 0.900 819 D HN 0.527 nan 8.370 nan 0.000 0.531 820 G N 0.327 109.074 108.800 -0.087 0.000 2.716 820 G HA2 -0.215 3.739 3.960 -0.009 0.000 0.686 820 G HA3 -0.215 3.739 3.960 -0.009 0.000 0.686 820 G C -0.394 174.449 174.900 -0.096 0.000 1.337 820 G CA -0.783 44.258 45.100 -0.098 0.000 0.829 820 G HN 0.191 nan 8.290 nan 0.000 0.599 821 L N 1.034 122.186 121.223 -0.117 0.000 2.468 821 L HA 0.362 4.697 4.340 -0.009 0.000 0.254 821 L C 2.183 178.998 176.870 -0.093 0.000 1.171 821 L CA -0.702 54.081 54.840 -0.096 0.000 0.809 821 L CB 0.565 42.557 42.059 -0.112 0.000 1.155 821 L HN 0.798 nan 8.230 nan 0.000 0.473 822 K N 0.408 120.740 120.400 -0.112 0.000 2.063 822 K HA -0.128 4.187 4.320 -0.009 0.000 0.208 822 K C 0.618 177.145 176.600 -0.122 0.000 1.048 822 K CA 1.275 57.462 56.287 -0.167 0.000 0.928 822 K CB -0.046 32.232 32.500 -0.370 0.000 0.713 822 K HN 0.400 nan 8.250 nan 0.000 0.442 823 N N 0.810 119.469 118.700 -0.068 0.000 2.841 823 N HA 0.005 4.739 4.740 -0.009 0.000 0.257 823 N C 0.245 175.726 175.510 -0.048 0.000 1.396 823 N CA 0.060 53.035 53.050 -0.126 0.000 0.823 823 N CB 1.298 39.692 38.487 -0.154 0.000 1.162 823 N HN 0.004 nan 8.380 nan 0.000 0.503 824 Q N 1.827 121.593 119.800 -0.056 0.000 2.135 824 Q HA -0.052 4.283 4.340 -0.009 0.000 0.204 824 Q C 1.211 177.260 176.000 0.081 0.000 0.981 824 Q CA 1.797 57.602 55.803 0.004 0.000 0.856 824 Q CB 0.259 28.970 28.738 -0.046 0.000 0.902 824 Q HN 0.421 nan 8.270 nan 0.000 0.425 825 K N -0.839 119.549 120.400 -0.021 0.000 2.057 825 K HA -0.132 4.183 4.320 -0.009 0.000 0.207 825 K C 1.851 178.553 176.600 0.170 0.000 1.049 825 K CA 1.317 57.615 56.287 0.018 0.000 0.931 825 K CB -0.264 32.183 32.500 -0.089 0.000 0.714 825 K HN 0.201 nan 8.250 nan 0.000 0.440 826 F N 0.406 120.396 119.950 0.066 0.000 2.171 826 F HA -0.148 4.374 4.527 -0.009 0.000 0.300 826 F C 2.200 178.025 175.800 0.041 0.000 1.090 826 F CA 0.436 58.459 58.000 0.038 0.000 1.293 826 F CB -1.059 37.961 39.000 0.033 0.000 1.013 826 F HN -0.028 nan 8.300 nan 0.000 0.486 827 F N 1.529 121.569 119.950 0.150 0.000 2.102 827 F HA -0.210 4.312 4.527 -0.009 0.000 0.298 827 F C 2.108 177.908 175.800 0.001 0.000 1.105 827 F CA 1.774 59.808 58.000 0.057 0.000 1.239 827 F CB -0.514 38.535 39.000 0.082 0.000 0.991 827 F HN -0.135 nan 8.300 nan 0.000 0.474 828 D N 0.300 120.874 120.400 0.291 0.000 2.117 828 D HA -0.221 4.414 4.640 -0.009 0.000 0.197 828 D C 2.152 178.443 176.300 -0.015 0.000 0.987 828 D CA 1.550 55.638 54.000 0.147 0.000 0.829 828 D CB -0.540 40.352 40.800 0.154 0.000 0.961 828 D HN 0.546 nan 8.370 nan 0.000 0.460 829 E N -0.099 120.108 120.200 0.013 0.000 2.077 829 E HA -0.159 4.185 4.350 -0.009 0.000 0.193 829 E C 2.085 178.614 176.600 -0.117 0.000 0.989 829 E CA 0.379 56.766 56.400 -0.022 0.000 0.800 829 E CB -0.020 29.704 29.700 0.040 0.000 0.746 829 E HN 0.041 nan 8.360 nan 0.000 0.452 830 L N 1.530 122.624 121.223 -0.214 0.000 2.017 830 L HA -0.159 4.175 4.340 -0.009 0.000 0.208 830 L C 2.531 179.146 176.870 -0.426 0.000 1.073 830 L CA 1.805 56.441 54.840 -0.340 0.000 0.745 830 L CB -0.566 41.164 42.059 -0.548 0.000 0.894 830 L HN 0.037 nan 8.230 nan 0.000 0.432 831 R N -1.218 118.910 120.500 -0.620 0.000 2.091 831 R HA -0.238 4.097 4.340 -0.009 0.000 0.238 831 R C 2.238 178.470 176.300 -0.113 0.000 1.136 831 R CA 2.033 57.869 56.100 -0.441 0.000 0.959 831 R CB -0.349 29.706 30.300 -0.408 0.000 0.856 831 R HN 0.344 nan 8.270 nan 0.000 0.437 832 M N 1.447 120.989 119.600 -0.095 0.000 2.117 832 M HA -0.127 4.348 4.480 -0.009 0.000 0.262 832 M C 1.328 177.599 176.300 -0.048 0.000 1.065 832 M CA 1.683 56.964 55.300 -0.032 0.000 1.114 832 M CB -0.606 31.974 32.600 -0.033 0.000 1.361 832 M HN 0.135 nan 8.290 nan 0.000 0.408 833 N N -0.845 117.800 118.700 -0.091 0.000 2.166 833 N HA -0.157 4.578 4.740 -0.009 0.000 0.186 833 N C 1.689 177.042 175.510 -0.262 0.000 1.019 833 N CA 1.488 54.433 53.050 -0.176 0.000 0.856 833 N CB -0.535 37.827 38.487 -0.209 0.000 0.993 833 N HN 0.484 nan 8.380 nan 0.000 0.426 834 Y N 1.282 121.468 120.300 -0.190 0.000 2.314 834 Y HA 0.080 4.624 4.550 -0.009 0.000 0.293 834 Y C 2.290 178.166 175.900 -0.040 0.000 1.129 834 Y CA 0.497 58.530 58.100 -0.111 0.000 1.201 834 Y CB -0.224 38.264 38.460 0.047 0.000 0.999 834 Y HN 0.010 nan 8.280 nan 0.000 0.541 835 I N -0.084 120.569 120.570 0.138 0.000 2.252 835 I HA -0.302 3.863 4.170 -0.009 0.000 0.245 835 I C 2.505 178.655 176.117 0.056 0.000 1.102 835 I CA 1.376 62.783 61.300 0.178 0.000 1.385 835 I CB -0.306 37.832 38.000 0.230 0.000 1.064 835 I HN 0.122 nan 8.210 nan 0.000 0.414 836 K N 0.912 121.281 120.400 -0.052 0.000 2.097 836 K HA -0.208 4.107 4.320 -0.009 0.000 0.206 836 K C 1.956 178.457 176.600 -0.165 0.000 1.049 836 K CA 1.359 57.577 56.287 -0.114 0.000 0.933 836 K CB 0.089 32.500 32.500 -0.148 0.000 0.717 836 K HN 0.176 nan 8.250 nan 0.000 0.442 837 E N 0.903 120.926 120.200 -0.295 0.000 2.106 837 E HA -0.178 4.167 4.350 -0.009 0.000 0.192 837 E C 1.968 178.494 176.600 -0.123 0.000 0.984 837 E CA 0.645 56.804 56.400 -0.401 0.000 0.806 837 E CB -0.237 28.814 29.700 -1.081 0.000 0.750 837 E HN 0.246 nan 8.360 nan 0.000 0.458 838 L N 1.795 123.013 121.223 -0.007 0.000 2.083 838 L HA -0.147 4.188 4.340 -0.009 0.000 0.209 838 L C 1.522 178.454 176.870 0.103 0.000 1.083 838 L CA 1.754 56.659 54.840 0.108 0.000 0.752 838 L CB -0.420 41.748 42.059 0.182 0.000 0.899 838 L HN -0.083 nan 8.230 nan 0.000 0.433 839 D N -0.438 119.994 120.400 0.053 0.000 2.104 839 D HA -0.186 4.449 4.640 -0.009 0.000 0.194 839 D C 2.288 178.591 176.300 0.005 0.000 0.994 839 D CA 1.275 55.280 54.000 0.008 0.000 0.830 839 D CB -0.066 40.685 40.800 -0.081 0.000 0.959 839 D HN 0.386 nan 8.370 nan 0.000 0.452 840 R N 0.263 120.752 120.500 -0.019 0.000 2.081 840 R HA -0.033 4.301 4.340 -0.009 0.000 0.235 840 R C 2.617 178.933 176.300 0.027 0.000 1.131 840 R CA 0.721 56.814 56.100 -0.012 0.000 0.960 840 R CB -0.315 29.958 30.300 -0.044 0.000 0.856 840 R HN 0.245 nan 8.270 nan 0.000 0.436 841 I N 0.662 121.263 120.570 0.051 0.000 2.286 841 I HA -0.272 3.893 4.170 -0.009 0.000 0.248 841 I C 2.230 178.397 176.117 0.082 0.000 1.115 841 I CA 1.315 62.663 61.300 0.081 0.000 1.392 841 I CB -0.197 37.871 38.000 0.113 0.000 1.065 841 I HN 0.158 nan 8.210 nan 0.000 0.418 842 I N 0.640 121.262 120.570 0.086 0.000 2.353 842 I HA -0.214 3.951 4.170 -0.009 0.000 0.248 842 I C 2.712 178.870 176.117 0.069 0.000 1.119 842 I CA 1.109 62.465 61.300 0.093 0.000 1.417 842 I CB -0.374 37.701 38.000 0.125 0.000 1.078 842 I HN 0.148 nan 8.210 nan 0.000 0.421 843 A N -0.346 122.503 122.820 0.048 0.000 2.067 843 A HA -0.177 4.138 4.320 -0.009 0.000 0.219 843 A C 1.502 179.106 177.584 0.034 0.000 1.158 843 A CA 0.322 52.378 52.037 0.032 0.000 0.661 843 A CB -0.808 18.200 19.000 0.012 0.000 0.801 843 A HN 0.545 nan 8.150 nan 0.000 0.452 844 C N 0.663 119.988 119.300 0.042 0.000 2.638 844 C HA 0.379 4.833 4.460 -0.009 0.000 0.410 844 C C 1.205 176.223 174.990 0.045 0.000 1.404 844 C CA 0.528 59.572 59.018 0.042 0.000 1.651 844 C CB -1.155 26.615 27.740 0.050 0.000 2.495 844 C HN 0.682 nan 8.230 nan 0.000 0.606 845 K N 1.949 122.371 120.400 0.038 0.000 3.553 845 K HA -0.169 4.146 4.320 -0.009 0.000 0.303 845 K C -0.022 176.600 176.600 0.037 0.000 1.327 845 K CA 1.332 57.642 56.287 0.038 0.000 0.983 845 K CB -1.220 31.307 32.500 0.045 0.000 1.275 845 K HN 0.881 nan 8.250 nan 0.000 0.453 846 R N 0.688 121.210 120.500 0.037 0.000 2.320 846 R HA 0.241 4.575 4.340 -0.009 0.000 0.319 846 R C 0.432 176.748 176.300 0.026 0.000 0.969 846 R CA -0.752 55.369 56.100 0.035 0.000 0.857 846 R CB 0.931 31.257 30.300 0.043 0.000 1.160 846 R HN -0.118 nan 8.270 nan 0.000 0.491 847 K N 0.481 120.894 120.400 0.023 0.000 2.323 847 K HA 0.033 4.348 4.320 -0.009 0.000 0.197 847 K C 0.606 177.214 176.600 0.015 0.000 1.043 847 K CA 0.271 56.568 56.287 0.016 0.000 0.997 847 K CB 0.156 32.665 32.500 0.015 0.000 0.807 847 K HN 0.349 nan 8.250 nan 0.000 0.497 848 N N 3.253 121.964 118.700 0.018 0.000 2.430 848 N HA 0.047 4.781 4.740 -0.009 0.000 0.265 848 N C -1.753 173.768 175.510 0.018 0.000 1.100 848 N CA -1.448 51.612 53.050 0.017 0.000 0.961 848 N CB 1.607 40.105 38.487 0.019 0.000 1.075 848 N HN -0.121 nan 8.380 nan 0.000 0.478 849 P HA -0.067 nan 4.420 nan 0.000 0.220 849 P C 0.940 178.250 177.300 0.017 0.000 1.148 849 P CA 1.162 64.267 63.100 0.009 0.000 0.803 849 P CB 0.349 32.050 31.700 0.001 0.000 0.782 850 T N 0.312 114.877 114.554 0.018 0.000 2.904 850 T HA -0.077 4.268 4.350 -0.009 0.000 0.267 850 T C 2.114 176.836 174.700 0.036 0.000 1.059 850 T CA 1.874 63.988 62.100 0.022 0.000 1.137 850 T CB -0.586 68.290 68.868 0.013 0.000 0.879 850 T HN 0.322 nan 8.240 nan 0.000 0.467 851 S N 0.494 116.216 115.700 0.037 0.000 2.406 851 S HA -0.093 4.372 4.470 -0.009 0.000 0.228 851 S C 2.305 176.947 174.600 0.069 0.000 1.020 851 S CA 0.705 58.935 58.200 0.049 0.000 0.965 851 S CB -1.057 62.169 63.200 0.043 0.000 0.798 851 S HN 0.560 nan 8.310 nan 0.000 0.488 852 C N 1.660 120.998 119.300 0.063 0.000 2.476 852 C HA 0.085 4.540 4.460 -0.009 0.000 0.278 852 C C 3.275 178.338 174.990 0.121 0.000 1.274 852 C CA 0.896 59.962 59.018 0.079 0.000 1.713 852 C CB -1.464 26.302 27.740 0.044 0.000 2.039 852 C HN 0.646 nan 8.230 nan 0.000 0.484 853 S N 0.671 116.430 115.700 0.098 0.000 2.356 853 S HA -0.192 4.272 4.470 -0.009 0.000 0.223 853 S C 2.003 176.730 174.600 0.212 0.000 1.032 853 S CA 1.535 59.821 58.200 0.142 0.000 1.005 853 S CB -0.393 62.857 63.200 0.084 0.000 0.867 853 S HN 0.518 nan 8.310 nan 0.000 0.449 854 R N 1.831 122.416 120.500 0.142 0.000 2.096 854 R HA 0.024 4.359 4.340 -0.009 0.000 0.235 854 R C 2.179 178.601 176.300 0.203 0.000 1.127 854 R CA 1.516 57.703 56.100 0.145 0.000 0.968 854 R CB -0.596 29.749 30.300 0.076 0.000 0.861 854 R HN 0.174 nan 8.270 nan 0.000 0.440 855 R N -0.582 120.022 120.500 0.174 0.000 2.075 855 R HA -0.049 4.286 4.340 -0.009 0.000 0.232 855 R C 2.032 178.437 176.300 0.174 0.000 1.126 855 R CA 1.630 57.825 56.100 0.158 0.000 0.963 855 R CB -1.101 29.282 30.300 0.138 0.000 0.858 855 R HN 0.330 nan 8.270 nan 0.000 0.435 856 F N -0.142 119.851 119.950 0.072 0.000 2.171 856 F HA -0.186 4.337 4.527 -0.008 0.000 0.300 856 F C 1.856 177.683 175.800 0.046 0.000 1.090 856 F CA 1.571 59.587 58.000 0.026 0.000 1.293 856 F CB -0.562 38.451 39.000 0.021 0.000 1.013 856 F HN 0.167 nan 8.300 nan 0.000 0.486 857 Y N 1.139 121.497 120.300 0.095 0.000 2.145 857 Y HA -0.266 4.279 4.550 -0.009 0.000 0.286 857 Y C 2.462 178.337 175.900 -0.042 0.000 1.145 857 Y CA 2.253 60.390 58.100 0.062 0.000 1.148 857 Y CB -0.672 37.850 38.460 0.104 0.000 0.981 857 Y HN 0.188 nan 8.280 nan 0.000 0.507 858 Q N -0.157 119.673 119.800 0.050 0.000 2.050 858 Q HA -0.176 4.159 4.340 -0.009 0.000 0.202 858 Q C 2.297 178.214 176.000 -0.138 0.000 0.980 858 Q CA 1.982 57.764 55.803 -0.034 0.000 0.840 858 Q CB -0.260 28.520 28.738 0.070 0.000 0.898 858 Q HN 0.509 nan 8.270 nan 0.000 0.424 859 L N 0.428 121.554 121.223 -0.161 0.000 2.093 859 L HA -0.125 4.210 4.340 -0.009 0.000 0.208 859 L C 2.653 179.313 176.870 -0.350 0.000 1.085 859 L CA 1.528 56.251 54.840 -0.196 0.000 0.755 859 L CB -0.976 40.986 42.059 -0.161 0.000 0.904 859 L HN 0.409 nan 8.230 nan 0.000 0.435 860 T N -3.579 110.620 114.554 -0.592 0.000 2.904 860 T HA -0.082 4.263 4.350 -0.009 0.000 0.267 860 T C 1.937 176.504 174.700 -0.223 0.000 1.059 860 T CA 0.396 62.067 62.100 -0.715 0.000 1.137 860 T CB -0.056 68.078 68.868 -1.223 0.000 0.879 860 T HN 0.066 nan 8.240 nan 0.000 0.467 861 K N 0.828 121.084 120.400 -0.240 0.000 2.057 861 K HA 0.117 4.432 4.320 -0.009 0.000 0.206 861 K C 2.227 178.769 176.600 -0.097 0.000 1.050 861 K CA 0.758 56.911 56.287 -0.223 0.000 0.935 861 K CB -0.818 31.418 32.500 -0.441 0.000 0.715 861 K HN 0.319 nan 8.250 nan 0.000 0.439 862 L N 1.445 122.604 121.223 -0.106 0.000 2.017 862 L HA -0.125 4.210 4.340 -0.009 0.000 0.208 862 L C 2.170 179.025 176.870 -0.025 0.000 1.073 862 L CA 1.385 56.196 54.840 -0.049 0.000 0.745 862 L CB -0.497 41.537 42.059 -0.041 0.000 0.894 862 L HN 0.074 nan 8.230 nan 0.000 0.432 863 L N -0.727 120.454 121.223 -0.070 0.000 2.042 863 L HA -0.244 4.091 4.340 -0.009 0.000 0.210 863 L C 2.227 179.088 176.870 -0.015 0.000 1.076 863 L CA 1.427 56.211 54.840 -0.092 0.000 0.749 863 L CB -0.762 41.247 42.059 -0.083 0.000 0.893 863 L HN 0.289 nan 8.230 nan 0.000 0.432 864 D N -0.530 119.916 120.400 0.077 0.000 2.144 864 D HA -0.162 4.473 4.640 -0.009 0.000 0.199 864 D C 2.376 178.752 176.300 0.128 0.000 0.984 864 D CA 1.611 55.705 54.000 0.156 0.000 0.834 864 D CB -0.125 40.867 40.800 0.320 0.000 0.955 864 D HN 0.330 nan 8.370 nan 0.000 0.465 865 S N -0.299 115.447 115.700 0.076 0.000 2.469 865 S HA -0.102 4.363 4.470 -0.009 0.000 0.238 865 S C 2.077 176.705 174.600 0.045 0.000 0.998 865 S CA 0.618 58.854 58.200 0.059 0.000 0.957 865 S CB -0.433 62.785 63.200 0.030 0.000 0.764 865 S HN 0.087 nan 8.310 nan 0.000 0.514 866 V N 1.707 121.636 119.914 0.025 0.000 2.453 866 V HA -0.121 3.994 4.120 -0.009 0.000 0.247 866 V C 2.955 179.036 176.094 -0.021 0.000 1.048 866 V CA 1.590 63.899 62.300 0.015 0.000 1.049 866 V CB -0.751 31.063 31.823 -0.015 0.000 0.672 866 V HN 0.460 nan 8.190 nan 0.000 0.457 867 Q N -0.323 119.452 119.800 -0.042 0.000 2.061 867 Q HA -0.164 4.171 4.340 -0.009 0.000 0.204 867 Q C 0.321 176.339 176.000 0.029 0.000 0.984 867 Q CA 1.996 57.762 55.803 -0.060 0.000 0.846 867 Q CB -1.968 26.631 28.738 -0.231 0.000 0.902 867 Q HN 0.512 nan 8.270 nan 0.000 0.421 868 P HA -0.082 nan 4.420 nan 0.000 0.218 868 P C 1.436 178.751 177.300 0.025 0.000 1.149 868 P CA 0.986 64.135 63.100 0.082 0.000 0.817 868 P CB -0.112 31.637 31.700 0.081 0.000 0.785 869 I N -0.686 119.885 120.570 0.001 0.000 2.202 869 I HA -0.224 3.941 4.170 -0.009 0.000 0.242 869 I C 2.325 178.395 176.117 -0.078 0.000 1.091 869 I CA 1.420 62.705 61.300 -0.025 0.000 1.368 869 I CB -0.939 37.051 38.000 -0.016 0.000 1.058 869 I HN -0.089 nan 8.210 nan 0.000 0.410 870 A N 0.872 123.613 122.820 -0.132 0.000 1.908 870 A HA -0.266 4.049 4.320 -0.009 0.000 0.218 870 A C 2.460 179.807 177.584 -0.394 0.000 1.181 870 A CA 1.891 53.728 52.037 -0.333 0.000 0.627 870 A CB -0.717 18.079 19.000 -0.340 0.000 0.818 870 A HN 0.351 nan 8.150 nan 0.000 0.445 871 R N -0.268 120.168 120.500 -0.106 0.000 2.081 871 R HA -0.150 4.185 4.340 -0.009 0.000 0.235 871 R C 2.023 178.367 176.300 0.075 0.000 1.131 871 R CA 1.716 57.855 56.100 0.066 0.000 0.960 871 R CB -0.260 30.100 30.300 0.100 0.000 0.856 871 R HN 0.696 nan 8.270 nan 0.000 0.436 872 E N 0.218 120.441 120.200 0.039 0.000 2.106 872 E HA -0.178 4.167 4.350 -0.009 0.000 0.192 872 E C 2.030 178.702 176.600 0.119 0.000 0.984 872 E CA 1.141 57.589 56.400 0.079 0.000 0.806 872 E CB -0.002 29.726 29.700 0.046 0.000 0.750 872 E HN 0.373 nan 8.360 nan 0.000 0.458 873 L N -0.255 120.990 121.223 0.037 0.000 2.109 873 L HA -0.142 4.193 4.340 -0.009 0.000 0.207 873 L C 2.204 179.198 176.870 0.207 0.000 1.086 873 L CA 1.071 55.964 54.840 0.089 0.000 0.760 873 L CB -0.425 41.609 42.059 -0.041 0.000 0.910 873 L HN 0.220 nan 8.230 nan 0.000 0.437 874 H N -1.149 117.988 119.070 0.112 0.000 2.353 874 H HA -0.235 4.316 4.556 -0.009 0.000 0.300 874 H C 2.354 177.808 175.328 0.210 0.000 1.090 874 H CA 1.271 57.392 56.048 0.122 0.000 1.327 874 H CB 0.244 30.023 29.762 0.029 0.000 1.383 874 H HN 0.198 nan 8.280 nan 0.000 0.508 875 Q N 0.509 120.503 119.800 0.324 0.000 2.050 875 Q HA -0.159 4.176 4.340 -0.009 0.000 0.202 875 Q C 2.031 178.246 176.000 0.359 0.000 0.980 875 Q CA 1.576 57.554 55.803 0.292 0.000 0.840 875 Q CB -0.470 28.398 28.738 0.216 0.000 0.898 875 Q HN 0.489 nan 8.270 nan 0.000 0.424 876 F N -0.179 119.898 119.950 0.211 0.000 2.102 876 F HA -0.184 4.338 4.527 -0.009 0.000 0.298 876 F C 2.330 178.281 175.800 0.253 0.000 1.105 876 F CA 2.003 60.126 58.000 0.205 0.000 1.239 876 F CB -0.694 38.406 39.000 0.167 0.000 0.991 876 F HN 0.143 nan 8.300 nan 0.000 0.474 877 T N -0.335 114.466 114.554 0.412 0.000 2.867 877 T HA -0.217 4.128 4.350 -0.009 0.000 0.268 877 T C 1.796 176.652 174.700 0.261 0.000 1.057 877 T CA 1.479 63.806 62.100 0.379 0.000 1.136 877 T CB -0.707 68.475 68.868 0.523 0.000 0.874 877 T HN 0.364 nan 8.240 nan 0.000 0.466 878 F N 2.163 122.197 119.950 0.141 0.000 2.102 878 F HA -0.061 4.461 4.527 -0.009 0.000 0.298 878 F C 1.958 177.749 175.800 -0.014 0.000 1.105 878 F CA 1.802 59.834 58.000 0.052 0.000 1.239 878 F CB -0.470 38.569 39.000 0.066 0.000 0.991 878 F HN 0.130 nan 8.300 nan 0.000 0.474 879 D N 0.566 120.943 120.400 -0.039 0.000 2.117 879 D HA -0.182 4.453 4.640 -0.009 0.000 0.197 879 D C 2.256 178.415 176.300 -0.234 0.000 0.987 879 D CA 1.393 55.290 54.000 -0.173 0.000 0.829 879 D CB -0.705 40.075 40.800 -0.035 0.000 0.961 879 D HN 0.334 nan 8.370 nan 0.000 0.460 880 L N 0.651 121.755 121.223 -0.200 0.000 2.046 880 L HA -0.097 4.238 4.340 -0.009 0.000 0.208 880 L C 2.088 178.932 176.870 -0.043 0.000 1.077 880 L CA 1.208 56.004 54.840 -0.073 0.000 0.747 880 L CB -0.708 41.357 42.059 0.010 0.000 0.896 880 L HN 0.005 nan 8.230 nan 0.000 0.432 881 L N -0.623 120.407 121.223 -0.322 0.000 2.017 881 L HA -0.185 4.150 4.340 -0.009 0.000 0.208 881 L C 2.343 178.964 176.870 -0.415 0.000 1.073 881 L CA 1.735 56.112 54.840 -0.770 0.000 0.745 881 L CB -0.701 40.780 42.059 -0.964 0.000 0.894 881 L HN 0.228 nan 8.230 nan 0.000 0.432 882 I N 0.574 120.887 120.570 -0.428 0.000 2.335 882 I HA -0.264 3.901 4.170 -0.009 0.000 0.251 882 I C 2.025 178.103 176.117 -0.065 0.000 1.129 882 I CA 1.814 62.931 61.300 -0.304 0.000 1.402 882 I CB -1.207 36.540 38.000 -0.422 0.000 1.069 882 I HN 0.570 nan 8.210 nan 0.000 0.424 883 K N 0.226 120.591 120.400 -0.058 0.000 2.414 883 K HA 0.178 4.493 4.320 -0.009 0.000 0.204 883 K C 1.578 178.184 176.600 0.011 0.000 1.026 883 K CA 0.426 56.700 56.287 -0.021 0.000 1.108 883 K CB 0.078 32.532 32.500 -0.077 0.000 0.855 883 K HN 0.115 nan 8.250 nan 0.000 0.517 884 S N 2.185 117.959 115.700 0.124 0.000 2.374 884 S HA -0.292 4.173 4.470 -0.009 0.000 0.227 884 S C 2.090 176.795 174.600 0.175 0.000 1.037 884 S CA 1.510 59.832 58.200 0.203 0.000 1.024 884 S CB -1.042 62.323 63.200 0.275 0.000 0.861 884 S HN 0.691 nan 8.310 nan 0.000 0.456 885 H N 1.473 120.564 119.070 0.036 0.000 2.457 885 H HA 0.142 4.693 4.556 -0.008 0.000 0.294 885 H C 1.856 177.204 175.328 0.033 0.000 1.064 885 H CA 1.343 57.409 56.048 0.031 0.000 1.330 885 H CB -0.761 29.006 29.762 0.008 0.000 1.395 885 H HN 0.476 nan 8.280 nan 0.000 0.541 886 M N 1.046 120.340 119.600 -0.509 0.000 2.349 886 M HA -0.007 4.468 4.480 -0.009 0.000 0.266 886 M C 1.759 177.999 176.300 -0.100 0.000 1.076 886 M CA 1.139 56.234 55.300 -0.342 0.000 1.126 886 M CB 0.362 32.731 32.600 -0.384 0.000 1.392 886 M HN 0.241 nan 8.290 nan 0.000 0.440 887 V N -4.432 115.477 119.914 -0.009 0.000 3.483 887 V HA 0.310 4.425 4.120 -0.009 0.000 0.301 887 V C 0.511 176.683 176.094 0.130 0.000 1.389 887 V CA -0.282 62.083 62.300 0.109 0.000 1.101 887 V CB -0.226 31.753 31.823 0.259 0.000 0.971 887 V HN 0.432 nan 8.190 nan 0.000 0.434 888 S N -0.643 115.104 115.700 0.079 0.000 3.698 888 S HA -0.132 4.333 4.470 -0.009 0.000 0.338 888 S C 0.151 174.776 174.600 0.042 0.000 1.089 888 S CA 0.761 59.000 58.200 0.065 0.000 0.991 888 S CB -1.813 61.420 63.200 0.055 0.000 0.909 888 S HN 0.724 nan 8.310 nan 0.000 0.485 889 V N 2.103 122.053 119.914 0.060 0.000 2.398 889 V HA 0.347 4.461 4.120 -0.009 0.000 0.286 889 V C 0.209 176.332 176.094 0.048 0.000 1.026 889 V CA -0.773 61.518 62.300 -0.015 0.000 0.868 889 V CB 1.674 33.471 31.823 -0.044 0.000 0.982 889 V HN 0.292 nan 8.190 nan 0.000 0.443 890 D N 4.155 124.527 120.400 -0.047 0.000 2.225 890 D HA 0.416 5.051 4.640 -0.009 0.000 0.248 890 D C -0.753 175.488 176.300 -0.098 0.000 1.096 890 D CA 0.118 54.123 54.000 0.007 0.000 0.863 890 D CB 1.625 42.417 40.800 -0.013 0.000 1.156 890 D HN 0.260 nan 8.370 nan 0.000 0.450 891 F N 2.054 121.996 119.950 -0.013 0.000 2.426 891 F HA 0.315 4.837 4.527 -0.008 0.000 0.348 891 F C -1.737 174.051 175.800 -0.020 0.000 1.124 891 F CA -1.836 56.155 58.000 -0.015 0.000 1.008 891 F CB 1.515 40.511 39.000 -0.008 0.000 1.139 891 F HN 0.025 nan 8.300 nan 0.000 0.452 892 P HA 0.088 nan 4.420 nan 0.000 0.272 892 P C 0.876 178.213 177.300 0.062 0.000 1.240 892 P CA -0.266 62.862 63.100 0.047 0.000 0.791 892 P CB 0.777 32.475 31.700 -0.003 0.000 0.978 893 E N 0.412 120.630 120.200 0.028 0.000 2.035 893 E HA -0.252 4.093 4.350 -0.009 0.000 0.204 893 E C 1.617 178.219 176.600 0.004 0.000 1.025 893 E CA 1.784 58.194 56.400 0.017 0.000 0.835 893 E CB -0.239 29.463 29.700 0.004 0.000 0.764 893 E HN 0.361 nan 8.360 nan 0.000 0.457 894 M N -0.431 119.157 119.600 -0.021 0.000 2.117 894 M HA -0.191 4.284 4.480 -0.009 0.000 0.262 894 M C 2.467 178.725 176.300 -0.069 0.000 1.065 894 M CA 1.175 56.443 55.300 -0.053 0.000 1.114 894 M CB -0.241 32.307 32.600 -0.086 0.000 1.361 894 M HN 0.253 nan 8.290 nan 0.000 0.408 895 M N 0.184 119.749 119.600 -0.058 0.000 2.108 895 M HA -0.153 4.322 4.480 -0.009 0.000 0.261 895 M C 2.510 178.870 176.300 0.099 0.000 1.066 895 M CA 1.924 57.211 55.300 -0.023 0.000 1.107 895 M CB -1.389 31.248 32.600 0.061 0.000 1.356 895 M HN 0.366 nan 8.290 nan 0.000 0.406 896 A N -0.223 122.664 122.820 0.112 0.000 1.902 896 A HA -0.206 4.109 4.320 -0.009 0.000 0.217 896 A C 2.127 179.715 177.584 0.006 0.000 1.181 896 A CA 1.986 54.043 52.037 0.033 0.000 0.623 896 A CB -0.753 18.264 19.000 0.028 0.000 0.818 896 A HN 0.610 nan 8.150 nan 0.000 0.443 897 E N -0.173 120.034 120.200 0.013 0.000 2.047 897 E HA -0.153 4.192 4.350 -0.009 0.000 0.191 897 E C 1.886 178.509 176.600 0.039 0.000 0.987 897 E CA 1.280 57.688 56.400 0.014 0.000 0.799 897 E CB -0.228 29.474 29.700 0.002 0.000 0.752 897 E HN 0.640 nan 8.360 nan 0.000 0.449 898 I N 0.816 121.410 120.570 0.039 0.000 2.252 898 I HA -0.247 3.918 4.170 -0.009 0.000 0.245 898 I C 2.276 178.512 176.117 0.198 0.000 1.102 898 I CA 0.936 62.295 61.300 0.098 0.000 1.385 898 I CB -0.130 37.890 38.000 0.034 0.000 1.064 898 I HN 0.222 nan 8.210 nan 0.000 0.414 899 I N 0.320 121.014 120.570 0.207 0.000 2.676 899 I HA -0.191 3.974 4.170 -0.009 0.000 0.259 899 I C 2.410 178.658 176.117 0.219 0.000 1.194 899 I CA 1.226 62.688 61.300 0.269 0.000 1.473 899 I CB -0.231 37.933 38.000 0.273 0.000 1.096 899 I HN 0.275 nan 8.210 nan 0.000 0.443 900 S N -0.861 114.915 115.700 0.126 0.000 2.503 900 S HA 0.106 4.571 4.470 -0.009 0.000 0.217 900 S C 1.534 176.206 174.600 0.119 0.000 0.999 900 S CA 0.059 58.332 58.200 0.121 0.000 0.914 900 S CB 0.182 63.398 63.200 0.028 0.000 0.782 900 S HN 0.194 nan 8.310 nan 0.000 0.520 901 V N 0.498 120.475 119.914 0.106 0.000 2.911 901 V HA 0.195 4.310 4.120 -0.009 0.000 0.237 901 V C 2.357 178.517 176.094 0.109 0.000 1.156 901 V CA 0.714 63.067 62.300 0.088 0.000 1.180 901 V CB -0.309 31.553 31.823 0.064 0.000 0.932 901 V HN 0.268 nan 8.190 nan 0.000 0.483 902 Q N -0.055 119.833 119.800 0.146 0.000 2.226 902 Q HA 0.059 4.394 4.340 -0.009 0.000 0.199 902 Q C 2.161 178.268 176.000 0.178 0.000 0.945 902 Q CA 1.111 57.046 55.803 0.220 0.000 0.861 902 Q CB -0.313 28.566 28.738 0.236 0.000 0.953 902 Q HN 0.389 nan 8.270 nan 0.000 0.490 903 V N 1.821 121.821 119.914 0.144 0.000 2.380 903 V HA -0.215 3.900 4.120 -0.009 0.000 0.251 903 V C -1.027 175.003 176.094 -0.107 0.000 1.063 903 V CA 2.074 64.367 62.300 -0.012 0.000 1.055 903 V CB -1.344 30.543 31.823 0.106 0.000 0.657 903 V HN 0.275 nan 8.190 nan 0.000 0.455 904 P HA -0.114 nan 4.420 nan 0.000 0.220 904 P C 1.545 178.751 177.300 -0.157 0.000 1.148 904 P CA 1.200 64.176 63.100 -0.207 0.000 0.803 904 P CB -0.046 31.585 31.700 -0.114 0.000 0.782 905 K N -0.786 119.565 120.400 -0.083 0.000 2.148 905 K HA -0.047 4.267 4.320 -0.009 0.000 0.204 905 K C 1.942 178.441 176.600 -0.168 0.000 1.050 905 K CA 1.064 57.294 56.287 -0.095 0.000 0.942 905 K CB -0.413 32.065 32.500 -0.036 0.000 0.724 905 K HN 0.212 nan 8.250 nan 0.000 0.446 906 I N 0.917 121.368 120.570 -0.199 0.000 2.233 906 I HA -0.238 3.927 4.170 -0.009 0.000 0.243 906 I C 2.100 178.116 176.117 -0.168 0.000 1.093 906 I CA 1.044 62.209 61.300 -0.226 0.000 1.380 906 I CB -0.213 37.607 38.000 -0.300 0.000 1.067 906 I HN 0.076 nan 8.210 nan 0.000 0.413 907 L N 0.575 121.685 121.223 -0.188 0.000 2.191 907 L HA -0.157 4.177 4.340 -0.009 0.000 0.212 907 L C 2.443 179.226 176.870 -0.146 0.000 1.103 907 L CA 1.444 56.184 54.840 -0.166 0.000 0.769 907 L CB -0.591 41.307 42.059 -0.267 0.000 0.908 907 L HN 0.360 nan 8.230 nan 0.000 0.438 908 S N -0.918 114.691 115.700 -0.152 0.000 2.593 908 S HA 0.185 4.650 4.470 -0.009 0.000 0.217 908 S C 1.495 176.040 174.600 -0.090 0.000 0.966 908 S CA 0.297 58.428 58.200 -0.115 0.000 0.914 908 S CB 0.378 63.512 63.200 -0.109 0.000 0.776 908 S HN 0.540 nan 8.310 nan 0.000 0.523 909 G N 1.555 110.297 108.800 -0.095 0.000 2.159 909 G HA2 -0.301 3.654 3.960 -0.009 0.000 0.256 909 G HA3 -0.301 3.654 3.960 -0.009 0.000 0.256 909 G C 0.734 175.577 174.900 -0.095 0.000 0.977 909 G CA 0.502 45.553 45.100 -0.082 0.000 0.652 909 G HN 0.570 nan 8.290 nan 0.000 0.531 910 K N -0.781 119.549 120.400 -0.116 0.000 2.296 910 K HA 0.340 4.655 4.320 -0.009 0.000 0.200 910 K C 0.697 177.188 176.600 -0.182 0.000 1.048 910 K CA 1.025 57.237 56.287 -0.124 0.000 0.966 910 K CB 0.603 33.039 32.500 -0.106 0.000 0.754 910 K HN 0.313 nan 8.250 nan 0.000 0.466 911 V N 2.055 121.823 119.914 -0.244 0.000 2.487 911 V HA 0.269 4.384 4.120 -0.009 0.000 0.298 911 V C -0.729 175.214 176.094 -0.251 0.000 1.028 911 V CA -0.923 61.156 62.300 -0.368 0.000 0.860 911 V CB 1.705 33.098 31.823 -0.716 0.000 0.991 911 V HN 0.073 nan 8.190 nan 0.000 0.427 912 K N 4.848 125.130 120.400 -0.197 0.000 2.426 912 K HA 0.623 4.938 4.320 -0.009 0.000 0.251 912 K C -2.960 173.581 176.600 -0.100 0.000 0.941 912 K CA -1.945 54.279 56.287 -0.105 0.000 0.808 912 K CB 2.634 35.105 32.500 -0.047 0.000 1.265 912 K HN 0.319 nan 8.250 nan 0.000 0.432 913 P HA 0.190 nan 4.420 nan 0.000 0.274 913 P C -0.706 176.482 177.300 -0.187 0.000 1.237 913 P CA -0.258 62.722 63.100 -0.200 0.000 0.793 913 P CB 0.523 31.983 31.700 -0.399 0.000 0.977 914 I N 2.574 123.011 120.570 -0.222 0.000 2.306 914 I HA 0.232 4.397 4.170 -0.009 0.000 0.288 914 I C -0.205 175.737 176.117 -0.290 0.000 1.036 914 I CA -0.522 60.675 61.300 -0.173 0.000 1.221 914 I CB 0.056 37.971 38.000 -0.141 0.000 1.385 914 I HN 0.290 nan 8.210 nan 0.000 0.472 915 Y N 4.843 125.065 120.300 -0.131 0.000 2.301 915 Y HA 0.231 4.776 4.550 -0.009 0.000 0.325 915 Y C 0.736 176.530 175.900 -0.177 0.000 1.203 915 Y CA -0.102 57.946 58.100 -0.087 0.000 1.255 915 Y CB 0.913 39.370 38.460 -0.004 0.000 1.232 915 Y HN 0.418 nan 8.280 nan 0.000 0.501 916 F N -0.507 119.481 119.950 0.063 0.000 2.219 916 F HA -0.049 4.472 4.527 -0.009 0.000 0.294 916 F C 1.320 176.959 175.800 -0.269 0.000 1.086 916 F CA 0.943 58.854 58.000 -0.148 0.000 1.330 916 F CB 0.074 38.877 39.000 -0.328 0.000 1.047 916 F HN 0.515 nan 8.300 nan 0.000 0.495 917 H N -0.926 118.302 119.070 0.264 0.000 2.760 917 H HA 0.380 4.931 4.556 -0.009 0.000 0.301 917 H C 0.585 175.962 175.328 0.081 0.000 1.498 917 H CA 0.020 56.158 56.048 0.151 0.000 1.525 917 H CB 0.291 30.106 29.762 0.087 0.000 1.771 917 H HN -0.138 nan 8.280 nan 0.000 0.827 918 T N 0.000 114.667 114.554 0.188 0.000 3.816 918 T HA 0.000 4.345 4.350 -0.009 0.000 0.228 918 T CA 0.000 62.132 62.100 0.053 0.000 1.349 918 T CB 0.000 68.831 68.868 -0.061 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658