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 1t7r_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 4.210 124.021 119.800 0.018 0.000 2.267 670 Q HA 0.343 4.682 4.340 -0.003 0.000 0.255 670 Q C -1.994 174.025 176.000 0.032 0.000 0.923 670 Q CA -1.245 54.572 55.803 0.023 0.000 0.925 670 Q CB 1.422 30.171 28.738 0.020 0.000 1.195 670 Q HN 0.554 nan 8.270 nan 0.000 0.417 671 P HA 0.061 nan 4.420 nan 0.000 0.231 671 P C 0.432 177.770 177.300 0.063 0.000 1.811 671 P CA -0.096 63.039 63.100 0.059 0.000 1.051 671 P CB 0.096 31.831 31.700 0.059 0.000 1.951 672 I N 0.624 121.232 120.570 0.064 0.000 2.118 672 I HA -0.278 3.890 4.170 -0.003 0.000 0.241 672 I C 2.061 178.223 176.117 0.076 0.000 1.070 672 I CA 1.502 62.837 61.300 0.058 0.000 1.327 672 I CB -1.519 36.513 38.000 0.054 0.000 1.034 672 I HN 0.114 nan 8.210 nan 0.000 0.405 673 F N 1.530 121.458 119.950 -0.036 0.000 2.069 673 F HA -0.226 4.299 4.527 -0.003 0.000 0.298 673 F C 2.468 178.257 175.800 -0.020 0.000 1.113 673 F CA 1.711 59.679 58.000 -0.053 0.000 1.214 673 F CB -0.531 38.412 39.000 -0.095 0.000 0.978 673 F HN -0.080 nan 8.300 nan 0.000 0.474 674 L N 0.091 121.301 121.223 -0.023 0.000 2.141 674 L HA -0.243 4.096 4.340 -0.003 0.000 0.209 674 L C 2.212 179.025 176.870 -0.096 0.000 1.094 674 L CA 1.005 55.786 54.840 -0.097 0.000 0.763 674 L CB -0.788 41.301 42.059 0.050 0.000 0.908 674 L HN 0.189 nan 8.230 nan 0.000 0.437 675 N N -0.283 118.389 118.700 -0.047 0.000 2.104 675 N HA -0.159 4.579 4.740 -0.003 0.000 0.190 675 N C 1.849 177.324 175.510 -0.060 0.000 1.024 675 N CA 1.309 54.340 53.050 -0.031 0.000 0.853 675 N CB -0.459 38.023 38.487 -0.008 0.000 1.008 675 N HN 0.099 nan 8.380 nan 0.000 0.424 676 V N 1.721 121.570 119.914 -0.107 0.000 2.295 676 V HA -0.157 3.961 4.120 -0.003 0.000 0.246 676 V C 2.414 178.429 176.094 -0.132 0.000 1.049 676 V CA 1.148 63.378 62.300 -0.117 0.000 1.024 676 V CB -0.565 31.173 31.823 -0.143 0.000 0.648 676 V HN 0.255 nan 8.190 nan 0.000 0.447 677 L N -0.039 121.040 121.223 -0.240 0.000 2.079 677 L HA -0.238 4.100 4.340 -0.003 0.000 0.210 677 L C 2.603 179.465 176.870 -0.012 0.000 1.081 677 L CA 2.224 56.975 54.840 -0.148 0.000 0.752 677 L CB -0.614 41.291 42.059 -0.257 0.000 0.896 677 L HN 0.491 nan 8.230 nan 0.000 0.433 678 E N 0.456 120.641 120.200 -0.024 0.000 2.072 678 E HA -0.200 4.148 4.350 -0.003 0.000 0.191 678 E C 2.233 178.857 176.600 0.039 0.000 0.985 678 E CA 1.085 57.499 56.400 0.023 0.000 0.801 678 E CB 0.030 29.742 29.700 0.019 0.000 0.750 678 E HN 0.418 nan 8.360 nan 0.000 0.452 679 A N 1.490 124.322 122.820 0.020 0.000 1.933 679 A HA -0.126 4.192 4.320 -0.003 0.000 0.218 679 A C 2.196 179.814 177.584 0.057 0.000 1.175 679 A CA 1.465 53.520 52.037 0.030 0.000 0.628 679 A CB -0.758 18.249 19.000 0.011 0.000 0.814 679 A HN 0.561 nan 8.150 nan 0.000 0.444 680 I N -2.885 117.731 120.570 0.077 0.000 3.728 680 I HA 0.205 4.374 4.170 -0.003 0.000 0.307 680 I C 0.550 176.826 176.117 0.266 0.000 1.276 680 I CA -0.033 61.353 61.300 0.143 0.000 1.285 680 I CB -0.218 37.839 38.000 0.095 0.000 1.038 680 I HN 0.085 nan 8.210 nan 0.000 0.445 681 E N 3.950 124.273 120.200 0.205 0.000 2.493 681 E HA 0.157 4.505 4.350 -0.003 0.000 0.255 681 E C -2.098 174.563 176.600 0.100 0.000 0.999 681 E CA -1.435 55.053 56.400 0.146 0.000 0.934 681 E CB 0.152 29.911 29.700 0.099 0.000 0.940 681 E HN 0.266 nan 8.360 nan 0.000 0.473 682 P HA 0.145 nan 4.420 nan 0.000 0.269 682 P C -0.040 177.262 177.300 0.004 0.000 1.215 682 P CA -0.067 63.066 63.100 0.056 0.000 0.780 682 P CB 0.982 32.684 31.700 0.003 0.000 0.898 683 G N 0.558 109.357 108.800 -0.001 0.000 2.509 683 G HA2 0.336 4.295 3.960 -0.003 0.000 0.269 683 G HA3 0.336 4.295 3.960 -0.003 0.000 0.269 683 G C -0.560 174.288 174.900 -0.087 0.000 1.416 683 G CA -0.599 44.488 45.100 -0.022 0.000 1.052 683 G HN 0.396 nan 8.290 nan 0.000 0.542 684 V N -0.312 119.568 119.914 -0.055 0.000 2.655 684 V HA 0.281 4.399 4.120 -0.003 0.000 0.300 684 V C 0.091 176.123 176.094 -0.103 0.000 1.044 684 V CA -0.105 62.165 62.300 -0.050 0.000 1.095 684 V CB 1.091 32.913 31.823 -0.001 0.000 0.952 684 V HN 0.343 nan 8.190 nan 0.000 0.485 685 V N 4.412 124.265 119.914 -0.103 0.000 2.487 685 V HA 0.358 4.477 4.120 -0.003 0.000 0.298 685 V C -0.055 176.019 176.094 -0.033 0.000 1.028 685 V CA -0.555 61.675 62.300 -0.116 0.000 0.860 685 V CB 1.638 33.349 31.823 -0.188 0.000 0.991 685 V HN 1.005 nan 8.190 nan 0.000 0.427 686 C N 3.021 122.314 119.300 -0.013 0.000 2.364 686 C HA 0.657 5.116 4.460 -0.003 0.000 0.356 686 C C 1.697 176.691 174.990 0.005 0.000 1.201 686 C CA 0.144 59.162 59.018 -0.000 0.000 2.227 686 C CB 1.270 29.014 27.740 0.007 0.000 2.387 686 C HN 1.026 nan 8.230 nan 0.000 0.546 687 A N 1.070 123.895 122.820 0.008 0.000 2.030 687 A HA 0.441 4.759 4.320 -0.003 0.000 0.215 687 A C 1.764 179.366 177.584 0.030 0.000 1.164 687 A CA 1.127 53.170 52.037 0.011 0.000 0.697 687 A CB -0.758 18.242 19.000 0.001 0.000 0.827 687 A HN 2.123 nan 8.150 nan 0.000 0.457 688 G N -1.320 107.504 108.800 0.041 0.000 2.136 688 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.242 688 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.242 688 G C 0.104 175.035 174.900 0.051 0.000 0.989 688 G CA 0.487 45.607 45.100 0.033 0.000 0.682 688 G HN 0.989 nan 8.290 nan 0.000 0.522 689 H N 0.948 120.006 119.070 -0.020 0.000 2.815 689 H HA 0.468 5.022 4.556 -0.003 0.000 0.350 689 H C -0.012 175.310 175.328 -0.011 0.000 1.080 689 H CA 0.375 56.414 56.048 -0.016 0.000 1.433 689 H CB 1.017 30.776 29.762 -0.005 0.000 1.432 689 H HN 0.093 nan 8.280 nan 0.000 0.592 690 D N 3.313 123.333 120.400 -0.633 0.000 2.441 690 D HA 0.019 4.658 4.640 -0.003 0.000 0.221 690 D C 0.046 176.079 176.300 -0.445 0.000 1.156 690 D CA -0.150 53.609 54.000 -0.401 0.000 0.896 690 D CB -0.002 40.627 40.800 -0.284 0.000 1.028 690 D HN 0.565 nan 8.370 nan 0.000 0.509 691 N N 3.028 121.636 118.700 -0.153 0.000 2.521 691 N HA -0.036 4.702 4.740 -0.003 0.000 0.188 691 N C 0.623 176.123 175.510 -0.017 0.000 1.146 691 N CA 0.129 53.179 53.050 -0.000 0.000 0.893 691 N CB 0.294 38.828 38.487 0.078 0.000 0.975 691 N HN 0.484 nan 8.380 nan 0.000 0.451 692 N N 0.451 119.118 118.700 -0.055 0.000 2.424 692 N HA -0.016 4.722 4.740 -0.003 0.000 0.178 692 N C 0.229 175.720 175.510 -0.032 0.000 1.060 692 N CA 0.426 53.456 53.050 -0.034 0.000 0.901 692 N CB 0.400 38.864 38.487 -0.037 0.000 0.979 692 N HN 0.253 nan 8.380 nan 0.000 0.451 693 Q N 1.264 121.032 119.800 -0.053 0.000 2.259 693 Q HA 0.384 4.722 4.340 -0.003 0.000 0.246 693 Q C -2.156 173.849 176.000 0.008 0.000 0.920 693 Q CA -1.634 54.149 55.803 -0.032 0.000 0.895 693 Q CB 0.523 29.225 28.738 -0.060 0.000 1.220 693 Q HN 0.040 nan 8.270 nan 0.000 0.439 694 P HA 0.018 nan 4.420 nan 0.000 0.269 694 P C -0.798 176.555 177.300 0.089 0.000 1.209 694 P CA -0.101 63.033 63.100 0.057 0.000 0.776 694 P CB 0.518 32.249 31.700 0.051 0.000 0.876 695 D N 0.548 121.030 120.400 0.137 0.000 2.443 695 D HA 0.211 4.850 4.640 -0.003 0.000 0.239 695 D C 0.251 176.616 176.300 0.109 0.000 1.136 695 D CA 0.738 54.820 54.000 0.136 0.000 0.879 695 D CB 0.285 41.178 40.800 0.155 0.000 1.195 695 D HN 0.351 nan 8.370 nan 0.000 0.443 696 S N 0.595 116.347 115.700 0.086 0.000 2.541 696 S HA 0.268 4.736 4.470 -0.003 0.000 0.271 696 S C 0.403 175.064 174.600 0.101 0.000 1.133 696 S CA -0.918 57.340 58.200 0.097 0.000 0.876 696 S CB 1.059 64.312 63.200 0.087 0.000 1.105 696 S HN 0.304 nan 8.310 nan 0.000 0.470 697 F N 2.698 122.649 119.950 0.001 0.000 2.095 697 F HA 0.025 4.550 4.527 -0.003 0.000 0.298 697 F C 2.400 178.216 175.800 0.026 0.000 1.104 697 F CA 2.303 60.308 58.000 0.009 0.000 1.232 697 F CB -0.923 38.086 39.000 0.015 0.000 0.987 697 F HN 0.846 nan 8.300 nan 0.000 0.475 698 A N 0.488 123.258 122.820 -0.083 0.000 1.883 698 A HA -0.082 4.237 4.320 -0.003 0.000 0.217 698 A C 2.434 179.915 177.584 -0.172 0.000 1.186 698 A CA 2.120 54.044 52.037 -0.188 0.000 0.624 698 A CB -1.635 17.365 19.000 0.000 0.000 0.822 698 A HN 0.564 nan 8.150 nan 0.000 0.444 699 A N -0.485 122.302 122.820 -0.055 0.000 1.898 699 A HA 0.040 4.358 4.320 -0.003 0.000 0.216 699 A C 2.185 179.793 177.584 0.039 0.000 1.181 699 A CA 1.368 53.417 52.037 0.021 0.000 0.620 699 A CB -0.559 18.497 19.000 0.092 0.000 0.819 699 A HN 0.460 nan 8.150 nan 0.000 0.442 700 L N -0.587 120.616 121.223 -0.032 0.000 2.017 700 L HA -0.153 4.186 4.340 -0.003 0.000 0.208 700 L C 2.461 179.232 176.870 -0.165 0.000 1.073 700 L CA 0.758 55.532 54.840 -0.110 0.000 0.745 700 L CB -0.416 41.579 42.059 -0.107 0.000 0.894 700 L HN 0.301 nan 8.230 nan 0.000 0.432 701 L N -0.859 120.184 121.223 -0.300 0.000 2.109 701 L HA -0.121 4.218 4.340 -0.003 0.000 0.207 701 L C 2.657 179.330 176.870 -0.328 0.000 1.086 701 L CA 1.428 56.061 54.840 -0.346 0.000 0.760 701 L CB -1.030 40.692 42.059 -0.563 0.000 0.910 701 L HN 0.231 nan 8.230 nan 0.000 0.437 702 S N -0.453 115.080 115.700 -0.278 0.000 2.382 702 S HA -0.131 4.337 4.470 -0.003 0.000 0.228 702 S C 2.179 176.682 174.600 -0.162 0.000 1.027 702 S CA 1.348 59.411 58.200 -0.228 0.000 0.991 702 S CB 0.044 63.161 63.200 -0.138 0.000 0.823 702 S HN 0.391 nan 8.310 nan 0.000 0.469 703 S N 1.463 117.104 115.700 -0.098 0.000 2.387 703 S HA 0.127 4.595 4.470 -0.003 0.000 0.226 703 S C 1.769 176.283 174.600 -0.145 0.000 1.026 703 S CA 0.634 58.801 58.200 -0.055 0.000 0.972 703 S CB -0.298 62.934 63.200 0.053 0.000 0.814 703 S HN 0.351 nan 8.310 nan 0.000 0.477 704 L N 1.708 122.795 121.223 -0.227 0.000 2.083 704 L HA -0.128 4.210 4.340 -0.003 0.000 0.209 704 L C 2.151 178.899 176.870 -0.203 0.000 1.083 704 L CA 0.838 55.502 54.840 -0.292 0.000 0.752 704 L CB -0.574 41.249 42.059 -0.394 0.000 0.899 704 L HN 0.255 nan 8.230 nan 0.000 0.433 705 N N -0.167 118.394 118.700 -0.232 0.000 2.120 705 N HA -0.215 4.523 4.740 -0.003 0.000 0.188 705 N C 1.813 177.242 175.510 -0.136 0.000 1.024 705 N CA 1.184 54.098 53.050 -0.227 0.000 0.852 705 N CB -0.171 38.046 38.487 -0.451 0.000 1.003 705 N HN 0.274 nan 8.380 nan 0.000 0.424 706 E N 1.004 121.133 120.200 -0.119 0.000 2.077 706 E HA -0.094 4.255 4.350 -0.003 0.000 0.193 706 E C 1.860 178.431 176.600 -0.049 0.000 0.989 706 E CA 0.539 56.898 56.400 -0.067 0.000 0.800 706 E CB -0.433 29.238 29.700 -0.048 0.000 0.746 706 E HN 0.219 nan 8.360 nan 0.000 0.452 707 L N -0.021 121.167 121.223 -0.059 0.000 2.083 707 L HA 0.057 4.395 4.340 -0.003 0.000 0.209 707 L C 2.163 179.023 176.870 -0.017 0.000 1.083 707 L CA 2.320 57.139 54.840 -0.035 0.000 0.752 707 L CB -1.025 40.999 42.059 -0.057 0.000 0.899 707 L HN 0.244 nan 8.230 nan 0.000 0.433 708 G N -1.083 107.698 108.800 -0.031 0.000 2.446 708 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.217 708 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.217 708 G C 1.504 176.361 174.900 -0.072 0.000 1.168 708 G CA 0.819 45.910 45.100 -0.015 0.000 0.771 708 G HN 0.560 nan 8.290 nan 0.000 0.551 709 E N 0.208 120.361 120.200 -0.077 0.000 2.072 709 E HA -0.103 4.245 4.350 -0.003 0.000 0.191 709 E C 2.653 179.239 176.600 -0.024 0.000 0.985 709 E CA 0.574 56.927 56.400 -0.078 0.000 0.801 709 E CB -0.072 29.595 29.700 -0.056 0.000 0.750 709 E HN 0.395 nan 8.360 nan 0.000 0.452 710 R N -0.064 120.442 120.500 0.010 0.000 2.081 710 R HA -0.095 4.243 4.340 -0.003 0.000 0.235 710 R C 2.563 178.950 176.300 0.146 0.000 1.131 710 R CA 1.319 57.462 56.100 0.071 0.000 0.960 710 R CB -0.142 30.195 30.300 0.062 0.000 0.856 710 R HN 0.246 nan 8.270 nan 0.000 0.436 711 Q N 0.482 120.335 119.800 0.088 0.000 2.167 711 Q HA -0.112 4.226 4.340 -0.003 0.000 0.202 711 Q C 2.150 178.220 176.000 0.117 0.000 0.970 711 Q CA 0.842 56.709 55.803 0.106 0.000 0.855 711 Q CB -0.127 28.651 28.738 0.067 0.000 0.911 711 Q HN 0.205 nan 8.270 nan 0.000 0.438 712 L N 0.262 121.510 121.223 0.041 0.000 2.083 712 L HA -0.134 4.204 4.340 -0.003 0.000 0.209 712 L C 2.169 179.056 176.870 0.028 0.000 1.083 712 L CA 1.184 56.023 54.840 -0.001 0.000 0.752 712 L CB -0.512 41.461 42.059 -0.142 0.000 0.899 712 L HN -0.074 nan 8.230 nan 0.000 0.433 713 V N -0.699 119.231 119.914 0.027 0.000 2.343 713 V HA -0.342 3.776 4.120 -0.003 0.000 0.247 713 V C 2.383 178.448 176.094 -0.049 0.000 1.051 713 V CA 2.166 64.449 62.300 -0.029 0.000 1.036 713 V CB -0.857 30.923 31.823 -0.071 0.000 0.654 713 V HN 0.560 nan 8.190 nan 0.000 0.451 714 H N -1.048 118.040 119.070 0.030 0.000 2.395 714 H HA -0.050 4.504 4.556 -0.003 0.000 0.299 714 H C 2.147 177.533 175.328 0.095 0.000 1.070 714 H CA 1.498 57.577 56.048 0.051 0.000 1.356 714 H CB -0.242 29.536 29.762 0.026 0.000 1.401 714 H HN 0.214 nan 8.280 nan 0.000 0.524 715 V N -0.078 119.953 119.914 0.195 0.000 2.407 715 V HA -0.213 3.905 4.120 -0.003 0.000 0.248 715 V C 2.253 178.500 176.094 0.256 0.000 1.055 715 V CA 1.342 63.776 62.300 0.224 0.000 1.049 715 V CB -0.418 31.507 31.823 0.169 0.000 0.662 715 V HN 0.269 nan 8.190 nan 0.000 0.455 716 V N -0.194 119.798 119.914 0.130 0.000 2.307 716 V HA -0.256 3.863 4.120 -0.003 0.000 0.245 716 V C 2.411 178.523 176.094 0.030 0.000 1.045 716 V CA 2.003 64.341 62.300 0.064 0.000 1.024 716 V CB -0.662 31.181 31.823 0.034 0.000 0.651 716 V HN 0.542 nan 8.190 nan 0.000 0.449 717 K N -1.123 119.306 120.400 0.048 0.000 2.057 717 K HA -0.249 4.069 4.320 -0.003 0.000 0.207 717 K C 1.953 178.588 176.600 0.057 0.000 1.049 717 K CA 2.023 58.327 56.287 0.030 0.000 0.931 717 K CB -0.332 32.175 32.500 0.011 0.000 0.714 717 K HN 0.643 nan 8.250 nan 0.000 0.440 718 W N 1.708 122.965 121.300 -0.073 0.000 2.354 718 W HA -0.190 4.469 4.660 -0.002 0.000 0.315 718 W C 2.216 178.621 176.519 -0.191 0.000 1.206 718 W CA 2.021 59.314 57.345 -0.088 0.000 1.290 718 W CB -0.482 28.948 29.460 -0.050 0.000 1.152 718 W HN 0.050 nan 8.180 nan 0.000 0.489 719 A N 0.880 123.471 122.820 -0.381 0.000 1.883 719 A HA -0.249 4.070 4.320 -0.003 0.000 0.217 719 A C 1.927 178.780 177.584 -1.219 0.000 1.186 719 A CA 2.216 53.625 52.037 -1.047 0.000 0.624 719 A CB -0.881 17.656 19.000 -0.773 0.000 0.822 719 A HN 0.420 nan 8.150 nan 0.000 0.444 720 K N -0.450 119.557 120.400 -0.655 0.000 2.360 720 K HA 0.030 4.348 4.320 -0.003 0.000 0.201 720 K C 1.552 178.066 176.600 -0.143 0.000 1.046 720 K CA 0.830 56.956 56.287 -0.268 0.000 0.945 720 K CB -0.184 32.303 32.500 -0.022 0.000 0.750 720 K HN 0.458 nan 8.250 nan 0.000 0.464 721 A N 0.589 123.261 122.820 -0.247 0.000 2.348 721 A HA 0.187 4.505 4.320 -0.003 0.000 0.224 721 A C 0.478 177.951 177.584 -0.185 0.000 1.227 721 A CA -0.278 51.668 52.037 -0.151 0.000 0.885 721 A CB 0.092 19.027 19.000 -0.109 0.000 0.933 721 A HN 0.081 nan 8.150 nan 0.000 0.506 722 L N 1.111 122.152 121.223 -0.304 0.000 2.426 722 L HA 0.217 4.555 4.340 -0.003 0.000 0.271 722 L C -2.218 174.706 176.870 0.091 0.000 1.169 722 L CA -1.861 52.867 54.840 -0.186 0.000 0.836 722 L CB 0.601 42.475 42.059 -0.309 0.000 1.112 722 L HN 0.046 nan 8.230 nan 0.000 0.465 723 P HA -0.001 nan 4.420 nan 0.000 0.262 723 P C 0.686 178.146 177.300 0.267 0.000 1.182 723 P CA 0.843 64.059 63.100 0.193 0.000 0.761 723 P CB 0.639 32.472 31.700 0.222 0.000 0.795 724 G N 2.754 111.646 108.800 0.152 0.000 2.189 724 G HA2 -0.390 3.568 3.960 -0.003 0.000 0.267 724 G HA3 -0.390 3.568 3.960 -0.003 0.000 0.267 724 G C 0.904 175.870 174.900 0.110 0.000 0.975 724 G CA 0.268 45.427 45.100 0.099 0.000 0.644 724 G HN 0.494 nan 8.290 nan 0.000 0.537 725 F N 1.372 121.347 119.950 0.041 0.000 2.161 725 F HA 0.001 4.526 4.527 -0.002 0.000 0.300 725 F C 2.602 178.411 175.800 0.015 0.000 1.089 725 F CA 2.211 60.239 58.000 0.046 0.000 1.282 725 F CB -0.109 38.911 39.000 0.034 0.000 1.010 725 F HN 0.231 nan 8.300 nan 0.000 0.485 726 R N 0.042 120.565 120.500 0.039 0.000 2.285 726 R HA -0.097 4.241 4.340 -0.003 0.000 0.213 726 R C 1.602 177.811 176.300 -0.152 0.000 1.068 726 R CA 0.695 56.757 56.100 -0.063 0.000 1.004 726 R CB -0.404 29.891 30.300 -0.007 0.000 0.873 726 R HN 0.339 nan 8.270 nan 0.000 0.467 727 N N 0.612 119.204 118.700 -0.180 0.000 2.309 727 N HA -0.062 4.676 4.740 -0.003 0.000 0.182 727 N C 0.578 175.914 175.510 -0.291 0.000 1.018 727 N CA 0.714 53.583 53.050 -0.302 0.000 0.876 727 N CB 0.075 38.376 38.487 -0.309 0.000 0.972 727 N HN 0.165 nan 8.380 nan 0.000 0.434 728 L N 0.942 122.050 121.223 -0.193 0.000 2.439 728 L HA 0.096 4.434 4.340 -0.003 0.000 0.269 728 L C 0.878 177.753 176.870 0.008 0.000 1.179 728 L CA -0.464 54.347 54.840 -0.048 0.000 0.828 728 L CB 0.259 42.214 42.059 -0.173 0.000 1.106 728 L HN 0.191 nan 8.230 nan 0.000 0.467 729 H N 0.495 119.611 119.070 0.077 0.000 2.897 729 H HA -0.042 4.513 4.556 -0.003 0.000 0.347 729 H C 0.798 176.117 175.328 -0.016 0.000 1.068 729 H CA 0.349 56.431 56.048 0.057 0.000 1.426 729 H CB 1.207 31.015 29.762 0.077 0.000 1.410 729 H HN 0.396 nan 8.280 nan 0.000 0.597 730 V N 3.717 123.516 119.914 -0.191 0.000 2.392 730 V HA -0.263 3.855 4.120 -0.003 0.000 0.249 730 V C 1.247 177.413 176.094 0.119 0.000 1.059 730 V CA 2.581 64.853 62.300 -0.047 0.000 1.051 730 V CB -0.343 31.421 31.823 -0.099 0.000 0.658 730 V HN 0.887 nan 8.190 nan 0.000 0.455 731 D N -0.142 120.482 120.400 0.374 0.000 2.178 731 D HA -0.131 4.508 4.640 -0.003 0.000 0.202 731 D C 1.816 178.185 176.300 0.115 0.000 0.974 731 D CA 1.487 55.617 54.000 0.216 0.000 0.841 731 D CB -0.260 40.642 40.800 0.171 0.000 0.953 731 D HN 0.535 nan 8.370 nan 0.000 0.478 732 D N 0.440 120.924 120.400 0.139 0.000 2.194 732 D HA -0.061 4.577 4.640 -0.003 0.000 0.204 732 D C 2.067 178.406 176.300 0.064 0.000 0.964 732 D CA 0.424 54.474 54.000 0.083 0.000 0.846 732 D CB -0.116 40.752 40.800 0.114 0.000 0.962 732 D HN 0.312 nan 8.370 nan 0.000 0.490 733 Q N -0.051 119.747 119.800 -0.004 0.000 2.050 733 Q HA -0.074 4.265 4.340 -0.003 0.000 0.202 733 Q C 2.280 178.392 176.000 0.188 0.000 0.980 733 Q CA 1.121 56.888 55.803 -0.061 0.000 0.840 733 Q CB -0.058 28.576 28.738 -0.172 0.000 0.898 733 Q HN 0.314 nan 8.270 nan 0.000 0.424 734 M N -0.298 119.366 119.600 0.107 0.000 2.175 734 M HA -0.109 4.369 4.480 -0.003 0.000 0.264 734 M C 2.369 178.658 176.300 -0.019 0.000 1.063 734 M CA 1.246 56.592 55.300 0.076 0.000 1.119 734 M CB -0.303 32.323 32.600 0.043 0.000 1.377 734 M HN 0.226 nan 8.290 nan 0.000 0.415 735 A N 0.653 123.420 122.820 -0.089 0.000 1.877 735 A HA -0.128 4.191 4.320 -0.003 0.000 0.216 735 A C 2.238 179.562 177.584 -0.432 0.000 1.186 735 A CA 2.042 53.855 52.037 -0.374 0.000 0.620 735 A CB -1.279 17.584 19.000 -0.229 0.000 0.822 735 A HN 0.424 nan 8.150 nan 0.000 0.443 736 V N -1.572 118.331 119.914 -0.018 0.000 2.407 736 V HA -0.232 3.886 4.120 -0.003 0.000 0.248 736 V C 2.223 178.407 176.094 0.151 0.000 1.055 736 V CA 2.049 64.446 62.300 0.162 0.000 1.049 736 V CB -0.969 31.069 31.823 0.359 0.000 0.662 736 V HN 0.487 nan 8.190 nan 0.000 0.455 737 I N 0.230 120.894 120.570 0.157 0.000 2.252 737 I HA -0.219 3.949 4.170 -0.003 0.000 0.245 737 I C 2.975 179.246 176.117 0.256 0.000 1.102 737 I CA 1.879 63.298 61.300 0.198 0.000 1.385 737 I CB -0.460 37.648 38.000 0.181 0.000 1.064 737 I HN 0.326 nan 8.210 nan 0.000 0.414 738 Q N -0.348 119.517 119.800 0.108 0.000 2.291 738 Q HA -0.187 4.152 4.340 -0.003 0.000 0.205 738 Q C 1.815 178.026 176.000 0.351 0.000 0.970 738 Q CA 1.370 57.297 55.803 0.207 0.000 0.876 738 Q CB 0.001 28.709 28.738 -0.050 0.000 0.935 738 Q HN 0.539 nan 8.270 nan 0.000 0.455 739 Y N -1.105 119.329 120.300 0.224 0.000 2.436 739 Y HA 0.117 4.666 4.550 -0.003 0.000 0.288 739 Y C 2.091 177.996 175.900 0.009 0.000 1.112 739 Y CA 0.111 58.259 58.100 0.079 0.000 1.220 739 Y CB 0.221 38.697 38.460 0.026 0.000 1.073 739 Y HN -0.082 nan 8.280 nan 0.000 0.552 740 S N 0.239 116.066 115.700 0.213 0.000 2.556 740 S HA -0.036 4.432 4.470 -0.003 0.000 0.216 740 S C 1.599 176.236 174.600 0.061 0.000 0.970 740 S CA -0.122 58.134 58.200 0.093 0.000 0.912 740 S CB -0.374 62.883 63.200 0.095 0.000 0.790 740 S HN 0.669 nan 8.310 nan 0.000 0.504 741 W N 1.100 122.484 121.300 0.140 0.000 2.342 741 W HA -0.178 4.480 4.660 -0.003 0.000 0.297 741 W C 1.570 178.149 176.519 0.100 0.000 1.213 741 W CA 0.986 58.397 57.345 0.110 0.000 1.251 741 W CB -1.069 28.458 29.460 0.112 0.000 1.136 741 W HN 0.337 nan 8.180 nan 0.000 0.526 742 M N 2.710 121.909 119.600 -0.668 0.000 2.067 742 M HA 0.058 4.537 4.480 -0.003 0.000 0.260 742 M C 2.463 178.635 176.300 -0.213 0.000 1.069 742 M CA 2.959 57.904 55.300 -0.591 0.000 1.117 742 M CB -1.275 30.706 32.600 -1.032 0.000 1.334 742 M HN 0.005 nan 8.290 nan 0.000 0.407 743 G N -0.109 108.581 108.800 -0.184 0.000 2.418 743 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.217 743 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.217 743 G C 1.535 176.452 174.900 0.028 0.000 1.158 743 G CA 1.106 46.163 45.100 -0.071 0.000 0.771 743 G HN 0.493 nan 8.290 nan 0.000 0.545 744 L N -0.265 120.976 121.223 0.029 0.000 2.012 744 L HA -0.087 4.251 4.340 -0.003 0.000 0.210 744 L C 3.116 180.051 176.870 0.108 0.000 1.073 744 L CA 1.302 56.172 54.840 0.049 0.000 0.748 744 L CB -0.291 41.782 42.059 0.023 0.000 0.891 744 L HN 0.238 nan 8.230 nan 0.000 0.431 745 M N -1.449 118.229 119.600 0.129 0.000 2.175 745 M HA -0.156 4.322 4.480 -0.003 0.000 0.264 745 M C 2.247 178.644 176.300 0.161 0.000 1.063 745 M CA 1.118 56.509 55.300 0.152 0.000 1.119 745 M CB -0.217 32.516 32.600 0.221 0.000 1.377 745 M HN 0.071 nan 8.290 nan 0.000 0.415 746 V N -0.188 119.817 119.914 0.151 0.000 2.358 746 V HA -0.247 3.871 4.120 -0.003 0.000 0.246 746 V C 2.116 178.349 176.094 0.230 0.000 1.047 746 V CA 1.714 64.102 62.300 0.147 0.000 1.035 746 V CB -0.680 31.200 31.823 0.094 0.000 0.658 746 V HN 0.339 nan 8.190 nan 0.000 0.452 747 F N 1.464 121.494 119.950 0.132 0.000 2.102 747 F HA -0.173 4.352 4.527 -0.002 0.000 0.298 747 F C 2.300 178.319 175.800 0.365 0.000 1.105 747 F CA 1.491 59.653 58.000 0.270 0.000 1.239 747 F CB -0.616 38.508 39.000 0.206 0.000 0.991 747 F HN 0.084 nan 8.300 nan 0.000 0.474 748 A N 0.263 123.289 122.820 0.344 0.000 1.933 748 A HA -0.206 4.112 4.320 -0.003 0.000 0.218 748 A C 2.331 179.969 177.584 0.089 0.000 1.175 748 A CA 1.698 53.895 52.037 0.266 0.000 0.628 748 A CB -0.849 18.260 19.000 0.182 0.000 0.814 748 A HN 0.492 nan 8.150 nan 0.000 0.444 749 M N 0.180 119.822 119.600 0.071 0.000 2.175 749 M HA -0.104 4.374 4.480 -0.003 0.000 0.264 749 M C 2.044 178.295 176.300 -0.082 0.000 1.063 749 M CA 1.956 57.242 55.300 -0.024 0.000 1.119 749 M CB -1.295 31.273 32.600 -0.053 0.000 1.377 749 M HN 0.386 nan 8.290 nan 0.000 0.415 750 G N -0.317 108.486 108.800 0.006 0.000 2.422 750 G HA2 -0.286 3.673 3.960 -0.003 0.000 0.218 750 G HA3 -0.286 3.673 3.960 -0.003 0.000 0.218 750 G C 1.464 176.330 174.900 -0.057 0.000 1.146 750 G CA 0.622 45.769 45.100 0.078 0.000 0.769 750 G HN 0.714 nan 8.290 nan 0.000 0.547 751 W N 1.494 122.404 121.300 -0.651 0.000 2.381 751 W HA -0.025 4.634 4.660 -0.002 0.000 0.301 751 W C 2.539 178.650 176.519 -0.679 0.000 1.205 751 W CA 0.972 57.595 57.345 -1.202 0.000 1.285 751 W CB -0.057 28.274 29.460 -1.882 0.000 1.133 751 W HN 0.162 nan 8.180 nan 0.000 0.521 752 R N 0.243 120.483 120.500 -0.434 0.000 2.081 752 R HA -0.137 4.202 4.340 -0.003 0.000 0.235 752 R C 2.443 178.425 176.300 -0.530 0.000 1.131 752 R CA 1.982 57.789 56.100 -0.489 0.000 0.960 752 R CB -0.694 29.460 30.300 -0.245 0.000 0.856 752 R HN 0.057 nan 8.270 nan 0.000 0.436 753 S N 0.693 116.200 115.700 -0.321 0.000 2.368 753 S HA -0.152 4.316 4.470 -0.003 0.000 0.225 753 S C 1.494 175.923 174.600 -0.284 0.000 1.030 753 S CA 1.218 59.278 58.200 -0.233 0.000 0.999 753 S CB -0.307 62.802 63.200 -0.151 0.000 0.844 753 S HN 0.301 nan 8.310 nan 0.000 0.459 754 F N 3.074 122.745 119.950 -0.465 0.000 2.113 754 F HA -0.134 4.392 4.527 -0.002 0.000 0.297 754 F C 2.672 178.116 175.800 -0.593 0.000 1.103 754 F CA 1.896 59.602 58.000 -0.489 0.000 1.248 754 F CB -1.202 37.492 39.000 -0.510 0.000 0.999 754 F HN 0.291 nan 8.300 nan 0.000 0.475 755 T N -1.557 112.330 114.554 -1.111 0.000 2.904 755 T HA -0.111 4.238 4.350 -0.003 0.000 0.267 755 T C 1.672 175.900 174.700 -0.787 0.000 1.059 755 T CA 1.429 62.854 62.100 -1.124 0.000 1.137 755 T CB -0.509 67.690 68.868 -1.114 0.000 0.879 755 T HN 0.270 nan 8.240 nan 0.000 0.467 756 N N 1.376 119.650 118.700 -0.711 0.000 2.387 756 N HA 0.079 4.817 4.740 -0.003 0.000 0.176 756 N C 1.522 176.791 175.510 -0.402 0.000 1.022 756 N CA 1.364 54.056 53.050 -0.598 0.000 0.883 756 N CB 0.501 38.428 38.487 -0.934 0.000 1.019 756 N HN 0.589 nan 8.380 nan 0.000 0.435 757 V N -2.554 117.150 119.914 -0.350 0.000 3.111 757 V HA 0.356 4.474 4.120 -0.003 0.000 0.343 757 V C 0.275 176.248 176.094 -0.202 0.000 1.417 757 V CA -0.502 61.678 62.300 -0.201 0.000 1.142 757 V CB -0.469 31.314 31.823 -0.065 0.000 1.114 757 V HN 0.071 nan 8.190 nan 0.000 0.520 758 N N 1.973 120.483 118.700 -0.318 0.000 2.727 758 N HA -0.278 4.461 4.740 -0.003 0.000 0.249 758 N C 0.579 176.026 175.510 -0.106 0.000 1.048 758 N CA 1.088 53.985 53.050 -0.254 0.000 0.714 758 N CB -1.455 36.918 38.487 -0.191 0.000 0.959 758 N HN 1.058 nan 8.380 nan 0.000 0.544 759 S N -2.930 112.709 115.700 -0.102 0.000 3.270 759 S HA -0.260 4.208 4.470 -0.003 0.000 0.293 759 S C 1.187 175.754 174.600 -0.054 0.000 1.278 759 S CA 0.969 59.125 58.200 -0.074 0.000 1.038 759 S CB -0.702 62.444 63.200 -0.091 0.000 1.218 759 S HN 0.567 nan 8.310 nan 0.000 0.659 760 R N -0.642 119.832 120.500 -0.044 0.000 2.189 760 R HA 0.250 4.588 4.340 -0.003 0.000 0.218 760 R C 0.644 176.951 176.300 0.011 0.000 1.074 760 R CA 1.108 57.201 56.100 -0.011 0.000 0.991 760 R CB -0.398 29.895 30.300 -0.012 0.000 0.883 760 R HN 0.574 nan 8.270 nan 0.000 0.457 761 M N -1.185 118.417 119.600 0.004 0.000 2.683 761 M HA 0.357 4.836 4.480 -0.003 0.000 0.274 761 M C -1.097 175.191 176.300 -0.021 0.000 1.272 761 M CA -0.500 54.819 55.300 0.032 0.000 0.833 761 M CB 2.119 34.761 32.600 0.070 0.000 1.708 761 M HN -0.286 nan 8.290 nan 0.000 0.463 762 L N 1.633 122.825 121.223 -0.053 0.000 2.261 762 L HA 0.317 4.655 4.340 -0.003 0.000 0.289 762 L C -1.134 175.546 176.870 -0.318 0.000 1.059 762 L CA -0.351 54.307 54.840 -0.303 0.000 0.816 762 L CB 0.249 41.972 42.059 -0.561 0.000 1.191 762 L HN 0.622 nan 8.230 nan 0.000 0.431 763 Y N 3.873 123.950 120.300 -0.372 0.000 2.636 763 Y HA 0.126 4.674 4.550 -0.003 0.000 0.334 763 Y C 0.778 176.522 175.900 -0.260 0.000 1.286 763 Y CA -0.153 57.803 58.100 -0.240 0.000 1.688 763 Y CB -0.135 38.208 38.460 -0.196 0.000 1.662 763 Y HN 0.482 nan 8.280 nan 0.000 0.465 764 F N 1.950 121.816 119.950 -0.141 0.000 2.134 764 F HA 0.038 4.563 4.527 -0.003 0.000 0.299 764 F C 1.465 177.195 175.800 -0.116 0.000 1.097 764 F CA 1.205 59.113 58.000 -0.154 0.000 1.264 764 F CB -0.290 38.539 39.000 -0.286 0.000 1.001 764 F HN 0.384 nan 8.300 nan 0.000 0.479 765 A N -1.965 120.813 122.820 -0.070 0.000 2.610 765 A HA 0.516 4.834 4.320 -0.003 0.000 0.291 765 A C -2.133 175.165 177.584 -0.476 0.000 1.086 765 A CA -1.030 50.928 52.037 -0.131 0.000 0.677 765 A CB 0.293 19.270 19.000 -0.038 0.000 1.278 765 A HN -0.156 nan 8.150 nan 0.000 0.414 766 P HA -0.121 nan 4.420 nan 0.000 0.218 766 P C 0.364 177.529 177.300 -0.226 0.000 1.148 766 P CA 1.891 64.810 63.100 -0.302 0.000 0.822 766 P CB 0.112 31.814 31.700 0.003 0.000 0.784 767 D N -1.690 118.639 120.400 -0.119 0.000 2.388 767 D HA 0.105 4.744 4.640 -0.003 0.000 0.221 767 D C 0.035 176.341 176.300 0.009 0.000 1.133 767 D CA -0.127 53.856 54.000 -0.029 0.000 0.831 767 D CB -0.262 40.550 40.800 0.019 0.000 0.962 767 D HN 0.087 nan 8.370 nan 0.000 0.502 768 L N 0.843 122.030 121.223 -0.060 0.000 2.440 768 L HA 0.284 4.622 4.340 -0.003 0.000 0.261 768 L C -1.718 175.201 176.870 0.082 0.000 1.382 768 L CA -0.585 54.268 54.840 0.022 0.000 0.871 768 L CB 1.492 43.544 42.059 -0.011 0.000 1.052 768 L HN -0.199 nan 8.230 nan 0.000 0.509 769 V N 3.207 123.175 119.914 0.091 0.000 2.398 769 V HA 0.482 4.601 4.120 -0.003 0.000 0.286 769 V C -0.400 175.921 176.094 0.379 0.000 1.026 769 V CA -0.393 61.971 62.300 0.105 0.000 0.868 769 V CB 1.519 33.312 31.823 -0.050 0.000 0.982 769 V HN 0.302 nan 8.190 nan 0.000 0.443 770 F N 5.088 125.088 119.950 0.084 0.000 2.391 770 F HA 0.461 4.986 4.527 -0.003 0.000 0.359 770 F C 0.644 176.493 175.800 0.082 0.000 1.122 770 F CA -1.375 56.697 58.000 0.120 0.000 1.120 770 F CB 1.059 40.201 39.000 0.237 0.000 1.142 770 F HN 0.674 nan 8.300 nan 0.000 0.483 771 N N 1.755 120.570 118.700 0.192 0.000 2.448 771 N HA 0.156 4.894 4.740 -0.003 0.000 0.274 771 N C 0.707 176.327 175.510 0.183 0.000 1.239 771 N CA -0.537 52.607 53.050 0.156 0.000 0.982 771 N CB 0.400 38.961 38.487 0.123 0.000 1.199 771 N HN 0.443 nan 8.380 nan 0.000 0.576 772 E N -1.132 119.185 120.200 0.195 0.000 2.153 772 E HA -0.228 4.120 4.350 -0.003 0.000 0.194 772 E C 1.174 177.938 176.600 0.274 0.000 0.988 772 E CA 1.044 57.603 56.400 0.266 0.000 0.811 772 E CB -0.380 29.483 29.700 0.272 0.000 0.746 772 E HN 0.631 nan 8.360 nan 0.000 0.466 773 Y N 1.902 122.254 120.300 0.086 0.000 2.145 773 Y HA -0.190 4.359 4.550 -0.002 0.000 0.286 773 Y C 2.259 178.182 175.900 0.038 0.000 1.145 773 Y CA 1.686 59.813 58.100 0.045 0.000 1.148 773 Y CB -0.075 38.383 38.460 -0.004 0.000 0.981 773 Y HN -0.143 nan 8.280 nan 0.000 0.507 774 R N -0.662 119.779 120.500 -0.100 0.000 2.115 774 R HA -0.136 4.203 4.340 -0.003 0.000 0.230 774 R C 2.318 178.415 176.300 -0.337 0.000 1.111 774 R CA 1.648 57.472 56.100 -0.461 0.000 0.976 774 R CB -0.289 29.493 30.300 -0.864 0.000 0.870 774 R HN 0.431 nan 8.270 nan 0.000 0.445 775 M N -0.604 119.026 119.600 0.051 0.000 2.117 775 M HA -0.213 4.265 4.480 -0.003 0.000 0.262 775 M C 2.408 178.888 176.300 0.299 0.000 1.065 775 M CA 1.503 56.984 55.300 0.302 0.000 1.114 775 M CB -0.481 32.307 32.600 0.313 0.000 1.361 775 M HN 0.275 nan 8.290 nan 0.000 0.408 776 H N 0.585 119.756 119.070 0.169 0.000 2.326 776 H HA -0.139 4.416 4.556 -0.003 0.000 0.301 776 H C 1.951 177.245 175.328 -0.057 0.000 1.081 776 H CA 1.771 57.850 56.048 0.052 0.000 1.334 776 H CB 0.059 29.764 29.762 -0.095 0.000 1.385 776 H HN 0.120 nan 8.280 nan 0.000 0.504 777 K N 1.137 121.482 120.400 -0.092 0.000 2.209 777 K HA -0.097 4.221 4.320 -0.003 0.000 0.204 777 K C 2.350 178.981 176.600 0.052 0.000 1.048 777 K CA 1.437 57.649 56.287 -0.125 0.000 0.940 777 K CB -0.385 31.930 32.500 -0.308 0.000 0.729 777 K HN 0.310 nan 8.250 nan 0.000 0.451 778 S N -0.021 115.731 115.700 0.086 0.000 2.515 778 S HA -0.040 4.428 4.470 -0.003 0.000 0.231 778 S C 0.551 175.386 174.600 0.392 0.000 0.987 778 S CA 0.512 58.886 58.200 0.290 0.000 0.936 778 S CB -0.392 62.994 63.200 0.310 0.000 0.766 778 S HN 0.430 nan 8.310 nan 0.000 0.528 779 R N -0.124 120.464 120.500 0.148 0.000 3.951 779 R HA -0.160 4.178 4.340 -0.003 0.000 0.352 779 R C 0.028 176.383 176.300 0.093 0.000 1.178 779 R CA 1.465 57.618 56.100 0.089 0.000 0.949 779 R CB -2.536 27.807 30.300 0.072 0.000 1.452 779 R HN 0.805 nan 8.270 nan 0.000 0.540 780 M N -3.476 116.091 119.600 -0.054 0.000 3.189 780 M HA 0.238 4.716 4.480 -0.003 0.000 0.365 780 M C 0.523 176.796 176.300 -0.045 0.000 1.447 780 M CA -0.564 54.584 55.300 -0.254 0.000 0.739 780 M CB 0.370 32.457 32.600 -0.855 0.000 1.411 780 M HN 0.054 nan 8.290 nan 0.000 0.494 781 Y N 2.325 122.602 120.300 -0.040 0.000 2.128 781 Y HA -0.260 4.288 4.550 -0.003 0.000 0.284 781 Y C 2.599 178.517 175.900 0.029 0.000 1.154 781 Y CA 2.864 60.980 58.100 0.025 0.000 1.149 781 Y CB 0.069 38.553 38.460 0.039 0.000 0.976 781 Y HN 0.687 nan 8.280 nan 0.000 0.505 782 S N -0.158 115.602 115.700 0.100 0.000 2.359 782 S HA -0.311 4.158 4.470 -0.003 0.000 0.224 782 S C 1.746 176.303 174.600 -0.071 0.000 1.035 782 S CA 1.620 59.835 58.200 0.025 0.000 1.018 782 S CB -0.753 62.499 63.200 0.087 0.000 0.876 782 S HN 0.594 nan 8.310 nan 0.000 0.448 783 Q N 0.565 120.323 119.800 -0.069 0.000 2.124 783 Q HA 0.065 4.403 4.340 -0.003 0.000 0.202 783 Q C 2.504 178.452 176.000 -0.087 0.000 0.977 783 Q CA 1.615 57.373 55.803 -0.075 0.000 0.850 783 Q CB -0.999 27.678 28.738 -0.102 0.000 0.901 783 Q HN 0.680 nan 8.270 nan 0.000 0.429 784 C N -0.683 118.550 119.300 -0.112 0.000 2.429 784 C HA -0.069 4.390 4.460 -0.003 0.000 0.277 784 C C 2.558 177.454 174.990 -0.156 0.000 1.262 784 C CA 0.488 59.450 59.018 -0.093 0.000 1.733 784 C CB -0.723 27.000 27.740 -0.029 0.000 2.010 784 C HN 0.343 nan 8.230 nan 0.000 0.483 785 V N 0.847 120.593 119.914 -0.279 0.000 2.427 785 V HA -0.187 3.931 4.120 -0.003 0.000 0.248 785 V C 2.526 178.579 176.094 -0.069 0.000 1.051 785 V CA 1.708 63.878 62.300 -0.218 0.000 1.048 785 V CB -0.665 30.980 31.823 -0.297 0.000 0.666 785 V HN 0.516 nan 8.190 nan 0.000 0.456 786 R N -0.580 119.881 120.500 -0.064 0.000 2.115 786 R HA -0.035 4.303 4.340 -0.003 0.000 0.230 786 R C 2.264 178.567 176.300 0.005 0.000 1.111 786 R CA 1.352 57.438 56.100 -0.023 0.000 0.976 786 R CB -0.300 29.977 30.300 -0.038 0.000 0.870 786 R HN 0.449 nan 8.270 nan 0.000 0.445 787 M N -0.207 119.377 119.600 -0.026 0.000 2.254 787 M HA -0.081 4.397 4.480 -0.003 0.000 0.265 787 M C 2.402 178.675 176.300 -0.045 0.000 1.066 787 M CA 1.188 56.470 55.300 -0.029 0.000 1.123 787 M CB -0.171 32.395 32.600 -0.057 0.000 1.388 787 M HN 0.059 nan 8.290 nan 0.000 0.425 788 R N -0.312 120.157 120.500 -0.052 0.000 2.092 788 R HA -0.177 4.161 4.340 -0.003 0.000 0.231 788 R C 2.252 178.507 176.300 -0.076 0.000 1.119 788 R CA 1.340 57.400 56.100 -0.068 0.000 0.970 788 R CB -0.430 29.838 30.300 -0.053 0.000 0.864 788 R HN 0.450 nan 8.270 nan 0.000 0.440 789 H N 0.728 119.733 119.070 -0.108 0.000 2.357 789 H HA -0.143 4.411 4.556 -0.003 0.000 0.301 789 H C 2.025 177.227 175.328 -0.210 0.000 1.082 789 H CA 1.669 57.647 56.048 -0.117 0.000 1.342 789 H CB 0.001 29.759 29.762 -0.007 0.000 1.389 789 H HN 0.209 nan 8.280 nan 0.000 0.511 790 L N 0.480 121.712 121.223 0.014 0.000 2.012 790 L HA -0.161 4.177 4.340 -0.003 0.000 0.210 790 L C 2.813 179.525 176.870 -0.263 0.000 1.073 790 L CA 2.206 56.983 54.840 -0.104 0.000 0.748 790 L CB -1.197 40.848 42.059 -0.024 0.000 0.891 790 L HN 0.173 nan 8.230 nan 0.000 0.431 791 S N -1.147 114.479 115.700 -0.125 0.000 2.370 791 S HA -0.271 4.198 4.470 -0.003 0.000 0.226 791 S C 1.975 176.425 174.600 -0.251 0.000 1.033 791 S CA 1.698 59.892 58.200 -0.010 0.000 1.011 791 S CB -0.294 62.882 63.200 -0.041 0.000 0.852 791 S HN 0.702 nan 8.310 nan 0.000 0.457 792 Q N 0.146 119.618 119.800 -0.547 0.000 2.170 792 Q HA -0.126 4.212 4.340 -0.003 0.000 0.203 792 Q C 2.143 177.296 176.000 -1.413 0.000 0.976 792 Q CA 1.512 56.668 55.803 -1.078 0.000 0.858 792 Q CB -0.197 27.613 28.738 -1.547 0.000 0.907 792 Q HN 0.682 nan 8.270 nan 0.000 0.433 793 E N -0.115 119.488 120.200 -0.997 0.000 2.204 793 E HA -0.157 4.191 4.350 -0.003 0.000 0.195 793 E C 1.526 177.829 176.600 -0.495 0.000 0.990 793 E CA 0.604 56.662 56.400 -0.571 0.000 0.821 793 E CB -0.043 29.463 29.700 -0.322 0.000 0.750 793 E HN 0.289 nan 8.360 nan 0.000 0.477 794 F N 0.328 119.945 119.950 -0.554 0.000 2.216 794 F HA -0.093 4.433 4.527 -0.003 0.000 0.300 794 F C 2.357 177.566 175.800 -0.986 0.000 1.085 794 F CA 1.339 58.974 58.000 -0.609 0.000 1.326 794 F CB -0.635 37.983 39.000 -0.637 0.000 1.027 794 F HN 0.050 nan 8.300 nan 0.000 0.497 795 G N -1.275 106.843 108.800 -1.136 0.000 2.408 795 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.213 795 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.213 795 G C 1.371 176.181 174.900 -0.151 0.000 1.177 795 G CA 0.253 44.884 45.100 -0.782 0.000 0.802 795 G HN 0.223 nan 8.290 nan 0.000 0.533 796 W N 0.968 122.157 121.300 -0.184 0.000 2.363 796 W HA 0.123 4.781 4.660 -0.003 0.000 0.296 796 W C 2.208 178.685 176.519 -0.070 0.000 1.212 796 W CA 0.334 57.618 57.345 -0.101 0.000 1.260 796 W CB -1.022 28.370 29.460 -0.113 0.000 1.131 796 W HN 0.132 nan 8.180 nan 0.000 0.530 797 L N 0.071 121.370 121.223 0.126 0.000 2.591 797 L HA 0.036 4.375 4.340 -0.003 0.000 0.228 797 L C 0.724 177.644 176.870 0.084 0.000 1.133 797 L CA 0.351 55.245 54.840 0.090 0.000 0.880 797 L CB -0.794 41.296 42.059 0.052 0.000 1.033 797 L HN -0.001 nan 8.230 nan 0.000 0.450 798 Q N 0.846 120.685 119.800 0.065 0.000 2.451 798 Q HA -0.201 4.137 4.340 -0.003 0.000 0.305 798 Q C -0.291 175.798 176.000 0.148 0.000 1.345 798 Q CA 0.174 56.036 55.803 0.099 0.000 0.854 798 Q CB -1.138 27.666 28.738 0.110 0.000 1.162 798 Q HN 0.292 nan 8.270 nan 0.000 0.440 799 I N 1.536 122.216 120.570 0.184 0.000 2.668 799 I HA -0.013 4.156 4.170 -0.003 0.000 0.285 799 I C 1.655 177.982 176.117 0.350 0.000 1.168 799 I CA 0.939 62.412 61.300 0.289 0.000 1.424 799 I CB 0.004 38.291 38.000 0.478 0.000 1.377 799 I HN 0.255 nan 8.210 nan 0.000 0.560 800 T N 4.568 119.275 114.554 0.255 0.000 2.849 800 T HA 0.303 4.651 4.350 -0.003 0.000 0.284 800 T C -1.802 173.024 174.700 0.210 0.000 1.004 800 T CA -1.607 60.643 62.100 0.250 0.000 1.021 800 T CB 1.395 70.365 68.868 0.170 0.000 1.013 800 T HN 0.314 nan 8.240 nan 0.000 0.527 801 P HA -0.059 nan 4.420 nan 0.000 0.218 801 P C 1.444 178.777 177.300 0.056 0.000 1.149 801 P CA 0.922 64.105 63.100 0.138 0.000 0.817 801 P CB 0.057 31.909 31.700 0.252 0.000 0.785 802 Q N -0.418 119.436 119.800 0.091 0.000 2.123 802 Q HA -0.112 4.226 4.340 -0.003 0.000 0.199 802 Q C 2.017 178.065 176.000 0.081 0.000 0.966 802 Q CA 1.358 57.209 55.803 0.080 0.000 0.845 802 Q CB -0.750 28.045 28.738 0.095 0.000 0.907 802 Q HN 0.395 nan 8.270 nan 0.000 0.439 803 E N -0.395 119.864 120.200 0.098 0.000 2.072 803 E HA -0.163 4.185 4.350 -0.003 0.000 0.191 803 E C 1.577 178.240 176.600 0.106 0.000 0.985 803 E CA 0.838 57.310 56.400 0.120 0.000 0.801 803 E CB -0.210 29.579 29.700 0.148 0.000 0.750 803 E HN 0.306 nan 8.360 nan 0.000 0.452 804 F N 1.749 121.606 119.950 -0.155 0.000 2.095 804 F HA -0.211 4.314 4.527 -0.002 0.000 0.298 804 F C 1.855 177.591 175.800 -0.108 0.000 1.104 804 F CA 1.402 59.219 58.000 -0.305 0.000 1.232 804 F CB -0.307 37.906 39.000 -1.312 0.000 0.987 804 F HN -0.091 nan 8.300 nan 0.000 0.475 805 L N -0.564 120.432 121.223 -0.379 0.000 2.017 805 L HA -0.302 4.036 4.340 -0.003 0.000 0.208 805 L C 2.676 179.483 176.870 -0.106 0.000 1.073 805 L CA 1.583 56.223 54.840 -0.333 0.000 0.745 805 L CB -1.130 40.872 42.059 -0.095 0.000 0.894 805 L HN 0.303 nan 8.230 nan 0.000 0.432 806 C N -0.581 118.747 119.300 0.048 0.000 2.446 806 C HA -0.153 4.306 4.460 -0.003 0.000 0.277 806 C C 2.871 177.966 174.990 0.176 0.000 1.275 806 C CA 0.660 59.817 59.018 0.230 0.000 1.727 806 C CB -0.650 27.262 27.740 0.287 0.000 2.010 806 C HN 0.487 nan 8.230 nan 0.000 0.486 807 M N 0.627 120.270 119.600 0.071 0.000 2.117 807 M HA -0.169 4.309 4.480 -0.003 0.000 0.262 807 M C 2.298 178.491 176.300 -0.178 0.000 1.065 807 M CA 1.645 56.937 55.300 -0.014 0.000 1.114 807 M CB -0.489 32.144 32.600 0.056 0.000 1.361 807 M HN 0.347 nan 8.290 nan 0.000 0.408 808 K N 0.650 120.941 120.400 -0.181 0.000 2.057 808 K HA -0.117 4.201 4.320 -0.003 0.000 0.207 808 K C 1.954 178.559 176.600 0.007 0.000 1.049 808 K CA 1.444 57.608 56.287 -0.205 0.000 0.931 808 K CB -0.092 32.185 32.500 -0.373 0.000 0.714 808 K HN 0.275 nan 8.250 nan 0.000 0.440 809 A N 1.180 124.103 122.820 0.172 0.000 1.902 809 A HA -0.123 4.196 4.320 -0.003 0.000 0.217 809 A C 2.086 179.673 177.584 0.004 0.000 1.181 809 A CA 1.240 53.418 52.037 0.235 0.000 0.623 809 A CB -0.628 18.624 19.000 0.419 0.000 0.818 809 A HN 0.340 nan 8.150 nan 0.000 0.443 810 L N -0.621 120.679 121.223 0.128 0.000 2.131 810 L HA -0.166 4.172 4.340 -0.003 0.000 0.210 810 L C 2.426 179.298 176.870 0.003 0.000 1.092 810 L CA 0.822 55.750 54.840 0.148 0.000 0.759 810 L CB -0.394 41.788 42.059 0.205 0.000 0.903 810 L HN 0.401 nan 8.230 nan 0.000 0.435 811 L N -0.732 120.428 121.223 -0.104 0.000 2.191 811 L HA -0.230 4.108 4.340 -0.003 0.000 0.212 811 L C 2.419 179.213 176.870 -0.127 0.000 1.103 811 L CA 0.563 55.321 54.840 -0.138 0.000 0.769 811 L CB -0.280 41.646 42.059 -0.222 0.000 0.908 811 L HN 0.298 nan 8.230 nan 0.000 0.438 812 L N -0.877 120.188 121.223 -0.263 0.000 2.275 812 L HA -0.109 4.229 4.340 -0.003 0.000 0.215 812 L C 0.958 177.582 176.870 -0.411 0.000 1.119 812 L CA 1.659 56.258 54.840 -0.402 0.000 0.790 812 L CB -0.218 41.405 42.059 -0.727 0.000 0.919 812 L HN 0.039 nan 8.230 nan 0.000 0.443 813 F N -1.358 118.643 119.950 0.086 0.000 2.923 813 F HA 0.361 4.886 4.527 -0.003 0.000 0.314 813 F C 1.385 177.324 175.800 0.232 0.000 1.196 813 F CA -0.301 57.802 58.000 0.172 0.000 1.320 813 F CB -0.501 38.368 39.000 -0.219 0.000 0.953 813 F HN -0.087 nan 8.300 nan 0.000 0.505 814 S N 0.309 116.143 115.700 0.224 0.000 2.650 814 S HA 0.457 4.926 4.470 -0.003 0.000 0.240 814 S C 0.201 174.807 174.600 0.009 0.000 1.007 814 S CA 0.033 58.280 58.200 0.079 0.000 0.984 814 S CB 0.298 63.474 63.200 -0.041 0.000 0.910 814 S HN 0.150 nan 8.310 nan 0.000 0.509 815 I N 2.724 123.340 120.570 0.077 0.000 2.586 815 I HA 0.502 4.671 4.170 -0.003 0.000 0.288 815 I C -1.032 175.065 176.117 -0.035 0.000 1.147 815 I CA -0.741 60.549 61.300 -0.017 0.000 1.047 815 I CB 1.956 39.949 38.000 -0.011 0.000 1.244 815 I HN 0.131 nan 8.210 nan 0.000 0.429 816 I N 4.123 124.598 120.570 -0.157 0.000 3.095 816 I HA 0.716 4.884 4.170 -0.003 0.000 0.310 816 I C -2.903 173.055 176.117 -0.265 0.000 1.196 816 I CA -2.440 58.720 61.300 -0.234 0.000 0.985 816 I CB 2.559 40.340 38.000 -0.365 0.000 1.250 816 I HN 0.149 nan 8.210 nan 0.000 0.446 817 P HA 0.128 nan 4.420 nan 0.000 0.279 817 P C 0.723 177.932 177.300 -0.152 0.000 1.239 817 P CA -0.262 62.710 63.100 -0.214 0.000 0.789 817 P CB 2.241 33.861 31.700 -0.134 0.000 0.933 818 V N 2.045 121.880 119.914 -0.132 0.000 2.490 818 V HA -0.182 3.937 4.120 -0.003 0.000 0.250 818 V C 1.547 177.593 176.094 -0.080 0.000 1.061 818 V CA 2.013 64.255 62.300 -0.096 0.000 1.064 818 V CB -1.108 30.666 31.823 -0.082 0.000 0.670 818 V HN 0.509 nan 8.190 nan 0.000 0.461 819 D N 0.075 120.428 120.400 -0.078 0.000 2.363 819 D HA 0.281 4.919 4.640 -0.003 0.000 0.226 819 D C 1.061 177.320 176.300 -0.069 0.000 1.020 819 D CA 1.135 55.097 54.000 -0.064 0.000 0.892 819 D CB 0.003 40.771 40.800 -0.054 0.000 0.900 819 D HN 0.534 nan 8.370 nan 0.000 0.531 820 G N -0.115 108.634 108.800 -0.085 0.000 2.705 820 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.686 820 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.686 820 G C -0.390 174.454 174.900 -0.093 0.000 1.285 820 G CA -0.800 44.244 45.100 -0.094 0.000 0.800 820 G HN 0.183 nan 8.290 nan 0.000 0.611 821 L N 0.767 121.922 121.223 -0.114 0.000 2.479 821 L HA 0.405 4.744 4.340 -0.003 0.000 0.249 821 L C 2.072 178.881 176.870 -0.103 0.000 1.178 821 L CA -0.610 54.172 54.840 -0.097 0.000 0.811 821 L CB 0.481 42.469 42.059 -0.117 0.000 1.187 821 L HN 0.727 nan 8.230 nan 0.000 0.480 822 K N 0.470 120.792 120.400 -0.130 0.000 2.009 822 K HA -0.130 4.188 4.320 -0.003 0.000 0.210 822 K C 0.720 177.218 176.600 -0.171 0.000 1.049 822 K CA 1.456 57.606 56.287 -0.227 0.000 0.929 822 K CB -0.050 32.136 32.500 -0.522 0.000 0.714 822 K HN 0.383 nan 8.250 nan 0.000 0.440 823 N N 0.176 118.819 118.700 -0.095 0.000 2.804 823 N HA 0.021 4.759 4.740 -0.003 0.000 0.251 823 N C -0.048 175.429 175.510 -0.055 0.000 1.250 823 N CA 0.002 52.974 53.050 -0.130 0.000 0.820 823 N CB 1.117 39.521 38.487 -0.138 0.000 1.156 823 N HN -0.003 nan 8.380 nan 0.000 0.512 824 Q N 2.165 121.926 119.800 -0.065 0.000 2.135 824 Q HA -0.061 4.277 4.340 -0.003 0.000 0.204 824 Q C 1.175 177.215 176.000 0.067 0.000 0.981 824 Q CA 1.830 57.635 55.803 0.004 0.000 0.856 824 Q CB 0.258 28.973 28.738 -0.040 0.000 0.902 824 Q HN 0.459 nan 8.270 nan 0.000 0.425 825 K N -0.883 119.486 120.400 -0.051 0.000 2.057 825 K HA -0.133 4.185 4.320 -0.003 0.000 0.207 825 K C 1.819 178.482 176.600 0.104 0.000 1.049 825 K CA 1.350 57.617 56.287 -0.032 0.000 0.931 825 K CB -0.247 32.159 32.500 -0.157 0.000 0.714 825 K HN 0.196 nan 8.250 nan 0.000 0.440 826 F N 0.225 120.204 119.950 0.048 0.000 2.171 826 F HA -0.132 4.393 4.527 -0.003 0.000 0.300 826 F C 2.157 177.959 175.800 0.005 0.000 1.090 826 F CA 0.441 58.451 58.000 0.017 0.000 1.293 826 F CB -0.954 38.056 39.000 0.017 0.000 1.013 826 F HN -0.023 nan 8.300 nan 0.000 0.486 827 F N 1.440 121.461 119.950 0.117 0.000 2.113 827 F HA -0.183 4.342 4.527 -0.003 0.000 0.297 827 F C 2.104 177.888 175.800 -0.027 0.000 1.103 827 F CA 1.679 59.686 58.000 0.012 0.000 1.248 827 F CB -0.497 38.525 39.000 0.037 0.000 0.999 827 F HN -0.153 nan 8.300 nan 0.000 0.475 828 D N 0.386 120.905 120.400 0.198 0.000 2.149 828 D HA -0.231 4.407 4.640 -0.003 0.000 0.198 828 D C 2.135 178.397 176.300 -0.064 0.000 0.990 828 D CA 1.580 55.625 54.000 0.075 0.000 0.839 828 D CB -0.547 40.327 40.800 0.123 0.000 0.948 828 D HN 0.566 nan 8.370 nan 0.000 0.460 829 E N 0.021 120.206 120.200 -0.025 0.000 2.077 829 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 829 E C 2.112 178.637 176.600 -0.126 0.000 0.989 829 E CA 0.455 56.832 56.400 -0.038 0.000 0.800 829 E CB -0.049 29.672 29.700 0.036 0.000 0.746 829 E HN 0.067 nan 8.360 nan 0.000 0.452 830 L N 1.554 122.639 121.223 -0.230 0.000 2.027 830 L HA -0.138 4.200 4.340 -0.003 0.000 0.206 830 L C 2.571 179.210 176.870 -0.385 0.000 1.074 830 L CA 1.842 56.482 54.840 -0.334 0.000 0.745 830 L CB -0.565 41.163 42.059 -0.553 0.000 0.898 830 L HN 0.043 nan 8.230 nan 0.000 0.433 831 R N -0.842 119.302 120.500 -0.592 0.000 2.091 831 R HA -0.222 4.116 4.340 -0.003 0.000 0.238 831 R C 2.376 178.623 176.300 -0.088 0.000 1.136 831 R CA 2.113 57.973 56.100 -0.400 0.000 0.959 831 R CB -0.412 29.623 30.300 -0.441 0.000 0.856 831 R HN 0.459 nan 8.270 nan 0.000 0.437 832 M N 0.745 120.291 119.600 -0.090 0.000 2.108 832 M HA -0.193 4.286 4.480 -0.003 0.000 0.261 832 M C 1.294 177.574 176.300 -0.033 0.000 1.066 832 M CA 1.766 57.051 55.300 -0.024 0.000 1.107 832 M CB -0.170 32.411 32.600 -0.032 0.000 1.356 832 M HN 0.200 nan 8.290 nan 0.000 0.406 833 N N -0.409 118.250 118.700 -0.069 0.000 2.223 833 N HA -0.163 4.575 4.740 -0.003 0.000 0.185 833 N C 1.409 176.783 175.510 -0.227 0.000 1.016 833 N CA 1.421 54.383 53.050 -0.145 0.000 0.863 833 N CB -0.486 37.900 38.487 -0.167 0.000 0.983 833 N HN 0.481 nan 8.380 nan 0.000 0.429 834 Y N 1.143 121.345 120.300 -0.165 0.000 2.314 834 Y HA 0.100 4.649 4.550 -0.003 0.000 0.293 834 Y C 2.253 178.134 175.900 -0.032 0.000 1.129 834 Y CA 0.471 58.512 58.100 -0.098 0.000 1.201 834 Y CB -0.176 38.334 38.460 0.083 0.000 0.999 834 Y HN 0.004 nan 8.280 nan 0.000 0.541 835 I N -0.189 120.469 120.570 0.147 0.000 2.353 835 I HA -0.283 3.885 4.170 -0.003 0.000 0.248 835 I C 2.483 178.634 176.117 0.057 0.000 1.119 835 I CA 1.271 62.680 61.300 0.181 0.000 1.417 835 I CB -0.269 37.873 38.000 0.238 0.000 1.078 835 I HN 0.103 nan 8.210 nan 0.000 0.421 836 K N 0.914 121.286 120.400 -0.047 0.000 2.057 836 K HA -0.209 4.110 4.320 -0.003 0.000 0.207 836 K C 1.969 178.474 176.600 -0.159 0.000 1.049 836 K CA 1.361 57.583 56.287 -0.108 0.000 0.931 836 K CB 0.096 32.513 32.500 -0.140 0.000 0.714 836 K HN 0.159 nan 8.250 nan 0.000 0.440 837 E N 0.911 120.934 120.200 -0.295 0.000 2.110 837 E HA -0.184 4.165 4.350 -0.003 0.000 0.193 837 E C 1.966 178.491 176.600 -0.125 0.000 0.988 837 E CA 0.680 56.837 56.400 -0.405 0.000 0.804 837 E CB -0.258 28.774 29.700 -1.113 0.000 0.745 837 E HN 0.248 nan 8.360 nan 0.000 0.458 838 L N 1.757 122.974 121.223 -0.010 0.000 2.083 838 L HA -0.146 4.192 4.340 -0.003 0.000 0.209 838 L C 1.506 178.441 176.870 0.108 0.000 1.083 838 L CA 1.753 56.659 54.840 0.110 0.000 0.752 838 L CB -0.373 41.797 42.059 0.185 0.000 0.899 838 L HN -0.078 nan 8.230 nan 0.000 0.433 839 D N -0.539 119.896 120.400 0.058 0.000 2.117 839 D HA -0.168 4.470 4.640 -0.003 0.000 0.197 839 D C 2.269 178.573 176.300 0.007 0.000 0.987 839 D CA 1.096 55.104 54.000 0.013 0.000 0.829 839 D CB -0.093 40.660 40.800 -0.079 0.000 0.961 839 D HN 0.388 nan 8.370 nan 0.000 0.460 840 R N 0.430 120.920 120.500 -0.017 0.000 2.096 840 R HA -0.049 4.289 4.340 -0.003 0.000 0.235 840 R C 2.531 178.848 176.300 0.028 0.000 1.127 840 R CA 0.475 56.568 56.100 -0.011 0.000 0.968 840 R CB -0.387 29.889 30.300 -0.040 0.000 0.861 840 R HN 0.259 nan 8.270 nan 0.000 0.440 841 I N 0.839 121.441 120.570 0.054 0.000 2.315 841 I HA -0.237 3.932 4.170 -0.003 0.000 0.248 841 I C 1.980 178.146 176.117 0.082 0.000 1.117 841 I CA 1.349 62.699 61.300 0.083 0.000 1.404 841 I CB 0.078 38.147 38.000 0.116 0.000 1.071 841 I HN 0.117 nan 8.210 nan 0.000 0.419 842 I N 0.907 121.529 120.570 0.087 0.000 2.315 842 I HA -0.211 3.957 4.170 -0.003 0.000 0.248 842 I C 2.572 178.730 176.117 0.068 0.000 1.117 842 I CA 1.189 62.544 61.300 0.093 0.000 1.404 842 I CB -0.416 37.659 38.000 0.125 0.000 1.071 842 I HN 0.260 nan 8.210 nan 0.000 0.419 843 A N -0.467 122.381 122.820 0.047 0.000 2.119 843 A HA -0.183 4.136 4.320 -0.003 0.000 0.216 843 A C 2.434 180.038 177.584 0.032 0.000 1.152 843 A CA 0.944 53.000 52.037 0.032 0.000 0.708 843 A CB -1.030 17.977 19.000 0.012 0.000 0.805 843 A HN 0.605 nan 8.150 nan 0.000 0.460 844 C N 0.056 119.380 119.300 0.039 0.000 2.284 844 C HA -0.199 4.260 4.460 -0.003 0.000 0.269 844 C C 2.096 177.108 174.990 0.037 0.000 1.133 844 C CA 1.890 60.932 59.018 0.039 0.000 1.794 844 C CB -0.569 27.201 27.740 0.050 0.000 1.976 844 C HN 0.489 nan 8.230 nan 0.000 0.424 845 K N 0.350 120.776 120.400 0.043 0.000 2.397 845 K HA 0.233 4.551 4.320 -0.003 0.000 0.202 845 K C 0.072 176.694 176.600 0.037 0.000 1.022 845 K CA 0.227 56.538 56.287 0.039 0.000 1.141 845 K CB -0.040 32.486 32.500 0.044 0.000 0.857 845 K HN 0.635 nan 8.250 nan 0.000 0.514 846 R N 0.832 121.354 120.500 0.037 0.000 2.310 846 R HA 0.233 4.571 4.340 -0.003 0.000 0.324 846 R C 0.849 177.164 176.300 0.025 0.000 0.955 846 R CA -0.209 55.911 56.100 0.034 0.000 0.830 846 R CB 1.565 31.890 30.300 0.042 0.000 1.154 846 R HN -0.076 nan 8.270 nan 0.000 0.458 847 K N 1.743 122.155 120.400 0.021 0.000 2.323 847 K HA 0.001 4.319 4.320 -0.003 0.000 0.197 847 K C 0.255 176.863 176.600 0.013 0.000 1.043 847 K CA 0.340 56.636 56.287 0.015 0.000 0.997 847 K CB 0.313 32.821 32.500 0.014 0.000 0.807 847 K HN 0.307 nan 8.250 nan 0.000 0.497 848 N N 1.362 120.071 118.700 0.016 0.000 2.472 848 N HA 0.074 4.812 4.740 -0.003 0.000 0.277 848 N C -1.747 173.772 175.510 0.015 0.000 1.081 848 N CA -1.898 51.160 53.050 0.014 0.000 0.973 848 N CB 1.506 40.003 38.487 0.016 0.000 1.105 848 N HN -0.118 nan 8.380 nan 0.000 0.470 849 P HA -0.095 nan 4.420 nan 0.000 0.219 849 P C 0.700 178.008 177.300 0.014 0.000 1.150 849 P CA 1.242 64.345 63.100 0.005 0.000 0.814 849 P CB 0.204 31.903 31.700 -0.002 0.000 0.787 850 T N 0.482 115.045 114.554 0.015 0.000 2.821 850 T HA -0.098 4.250 4.350 -0.003 0.000 0.267 850 T C 2.167 176.887 174.700 0.033 0.000 1.046 850 T CA 2.009 64.121 62.100 0.020 0.000 1.139 850 T CB -0.690 68.185 68.868 0.012 0.000 0.871 850 T HN 0.331 nan 8.240 nan 0.000 0.454 851 S N 0.780 116.500 115.700 0.034 0.000 2.383 851 S HA -0.124 4.344 4.470 -0.003 0.000 0.227 851 S C 2.338 176.977 174.600 0.066 0.000 1.026 851 S CA 1.023 59.251 58.200 0.046 0.000 0.981 851 S CB -1.167 62.057 63.200 0.041 0.000 0.818 851 S HN 0.581 nan 8.310 nan 0.000 0.472 852 C N 1.655 120.991 119.300 0.059 0.000 2.446 852 C HA 0.075 4.534 4.460 -0.003 0.000 0.277 852 C C 3.284 178.343 174.990 0.115 0.000 1.275 852 C CA 0.903 59.966 59.018 0.076 0.000 1.727 852 C CB -1.562 26.201 27.740 0.040 0.000 2.010 852 C HN 0.653 nan 8.230 nan 0.000 0.486 853 S N 0.377 116.132 115.700 0.092 0.000 2.368 853 S HA -0.178 4.291 4.470 -0.003 0.000 0.225 853 S C 2.156 176.872 174.600 0.194 0.000 1.030 853 S CA 1.118 59.397 58.200 0.132 0.000 0.999 853 S CB -0.411 62.834 63.200 0.075 0.000 0.844 853 S HN 0.555 nan 8.310 nan 0.000 0.459 854 R N 1.487 122.066 120.500 0.133 0.000 2.081 854 R HA -0.031 4.307 4.340 -0.003 0.000 0.235 854 R C 2.283 178.698 176.300 0.192 0.000 1.131 854 R CA 1.477 57.658 56.100 0.136 0.000 0.960 854 R CB -0.428 29.918 30.300 0.077 0.000 0.856 854 R HN 0.168 nan 8.270 nan 0.000 0.436 855 R N -0.024 120.576 120.500 0.167 0.000 2.075 855 R HA -0.099 4.239 4.340 -0.003 0.000 0.232 855 R C 2.134 178.535 176.300 0.168 0.000 1.126 855 R CA 1.520 57.712 56.100 0.153 0.000 0.963 855 R CB -1.158 29.223 30.300 0.135 0.000 0.858 855 R HN 0.252 nan 8.270 nan 0.000 0.435 856 F N -0.166 119.823 119.950 0.066 0.000 2.171 856 F HA -0.196 4.329 4.527 -0.003 0.000 0.300 856 F C 1.885 177.710 175.800 0.043 0.000 1.090 856 F CA 1.634 59.647 58.000 0.022 0.000 1.293 856 F CB -0.611 38.397 39.000 0.013 0.000 1.013 856 F HN 0.161 nan 8.300 nan 0.000 0.486 857 Y N 1.124 121.477 120.300 0.089 0.000 2.145 857 Y HA -0.281 4.267 4.550 -0.003 0.000 0.286 857 Y C 2.497 178.370 175.900 -0.046 0.000 1.145 857 Y CA 2.284 60.417 58.100 0.055 0.000 1.148 857 Y CB -0.744 37.774 38.460 0.097 0.000 0.981 857 Y HN 0.182 nan 8.280 nan 0.000 0.507 858 Q N -0.120 119.711 119.800 0.052 0.000 2.061 858 Q HA -0.205 4.133 4.340 -0.003 0.000 0.204 858 Q C 2.326 178.242 176.000 -0.141 0.000 0.984 858 Q CA 2.127 57.908 55.803 -0.037 0.000 0.846 858 Q CB -0.319 28.458 28.738 0.066 0.000 0.902 858 Q HN 0.516 nan 8.270 nan 0.000 0.421 859 L N 0.364 121.492 121.223 -0.159 0.000 2.093 859 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 859 L C 2.708 179.381 176.870 -0.329 0.000 1.085 859 L CA 1.600 56.325 54.840 -0.192 0.000 0.755 859 L CB -1.051 40.908 42.059 -0.168 0.000 0.904 859 L HN 0.430 nan 8.230 nan 0.000 0.435 860 T N -3.495 110.716 114.554 -0.571 0.000 2.904 860 T HA -0.101 4.247 4.350 -0.003 0.000 0.267 860 T C 1.935 176.524 174.700 -0.184 0.000 1.059 860 T CA 0.470 62.179 62.100 -0.652 0.000 1.137 860 T CB -0.078 68.100 68.868 -1.150 0.000 0.879 860 T HN 0.070 nan 8.240 nan 0.000 0.467 861 K N 0.780 121.030 120.400 -0.249 0.000 2.057 861 K HA 0.127 4.446 4.320 -0.003 0.000 0.206 861 K C 2.216 178.758 176.600 -0.095 0.000 1.050 861 K CA 0.721 56.864 56.287 -0.239 0.000 0.935 861 K CB -0.800 31.419 32.500 -0.468 0.000 0.715 861 K HN 0.325 nan 8.250 nan 0.000 0.439 862 L N 1.367 122.531 121.223 -0.099 0.000 2.017 862 L HA -0.108 4.230 4.340 -0.003 0.000 0.208 862 L C 2.159 179.030 176.870 0.002 0.000 1.073 862 L CA 1.358 56.174 54.840 -0.039 0.000 0.745 862 L CB -0.487 41.547 42.059 -0.041 0.000 0.894 862 L HN 0.067 nan 8.230 nan 0.000 0.432 863 L N -0.720 120.485 121.223 -0.031 0.000 2.042 863 L HA -0.246 4.093 4.340 -0.003 0.000 0.210 863 L C 2.236 179.121 176.870 0.025 0.000 1.076 863 L CA 1.436 56.248 54.840 -0.046 0.000 0.749 863 L CB -0.773 41.274 42.059 -0.021 0.000 0.893 863 L HN 0.288 nan 8.230 nan 0.000 0.432 864 D N -0.515 119.957 120.400 0.121 0.000 2.144 864 D HA -0.169 4.470 4.640 -0.003 0.000 0.199 864 D C 2.370 178.773 176.300 0.171 0.000 0.984 864 D CA 1.632 55.754 54.000 0.204 0.000 0.834 864 D CB -0.137 40.877 40.800 0.357 0.000 0.955 864 D HN 0.331 nan 8.370 nan 0.000 0.465 865 S N -0.250 115.512 115.700 0.103 0.000 2.469 865 S HA -0.105 4.363 4.470 -0.003 0.000 0.238 865 S C 2.068 176.710 174.600 0.070 0.000 0.998 865 S CA 0.660 58.908 58.200 0.080 0.000 0.957 865 S CB -0.405 62.821 63.200 0.044 0.000 0.764 865 S HN 0.085 nan 8.310 nan 0.000 0.514 866 V N 1.651 121.599 119.914 0.057 0.000 2.453 866 V HA -0.114 4.004 4.120 -0.003 0.000 0.247 866 V C 2.959 179.059 176.094 0.010 0.000 1.048 866 V CA 1.594 63.922 62.300 0.046 0.000 1.049 866 V CB -0.732 31.106 31.823 0.025 0.000 0.672 866 V HN 0.464 nan 8.190 nan 0.000 0.457 867 Q N -0.284 119.514 119.800 -0.005 0.000 2.061 867 Q HA -0.167 4.171 4.340 -0.003 0.000 0.204 867 Q C 0.319 176.359 176.000 0.067 0.000 0.984 867 Q CA 2.042 57.832 55.803 -0.022 0.000 0.846 867 Q CB -1.995 26.628 28.738 -0.192 0.000 0.902 867 Q HN 0.512 nan 8.270 nan 0.000 0.421 868 P HA -0.074 nan 4.420 nan 0.000 0.218 868 P C 1.424 178.750 177.300 0.043 0.000 1.149 868 P CA 0.962 64.122 63.100 0.101 0.000 0.817 868 P CB -0.107 31.647 31.700 0.090 0.000 0.785 869 I N -0.595 119.987 120.570 0.021 0.000 2.202 869 I HA -0.232 3.937 4.170 -0.003 0.000 0.242 869 I C 2.330 178.415 176.117 -0.053 0.000 1.091 869 I CA 1.430 62.726 61.300 -0.007 0.000 1.368 869 I CB -0.901 37.098 38.000 -0.001 0.000 1.058 869 I HN -0.089 nan 8.210 nan 0.000 0.410 870 A N 0.810 123.573 122.820 -0.094 0.000 1.908 870 A HA -0.270 4.049 4.320 -0.003 0.000 0.218 870 A C 2.446 179.856 177.584 -0.290 0.000 1.181 870 A CA 1.928 53.806 52.037 -0.265 0.000 0.627 870 A CB -0.711 18.130 19.000 -0.264 0.000 0.818 870 A HN 0.363 nan 8.150 nan 0.000 0.445 871 R N -0.253 120.226 120.500 -0.036 0.000 2.081 871 R HA -0.146 4.192 4.340 -0.003 0.000 0.235 871 R C 2.028 178.385 176.300 0.096 0.000 1.131 871 R CA 1.686 57.850 56.100 0.107 0.000 0.960 871 R CB -0.266 30.102 30.300 0.113 0.000 0.856 871 R HN 0.692 nan 8.270 nan 0.000 0.436 872 E N 0.279 120.513 120.200 0.056 0.000 2.110 872 E HA -0.192 4.156 4.350 -0.003 0.000 0.193 872 E C 2.037 178.711 176.600 0.124 0.000 0.988 872 E CA 1.271 57.724 56.400 0.088 0.000 0.804 872 E CB -0.034 29.699 29.700 0.054 0.000 0.745 872 E HN 0.379 nan 8.360 nan 0.000 0.458 873 L N 0.357 121.603 121.223 0.039 0.000 2.109 873 L HA -0.151 4.187 4.340 -0.003 0.000 0.207 873 L C 2.448 179.424 176.870 0.175 0.000 1.086 873 L CA 0.724 55.607 54.840 0.072 0.000 0.760 873 L CB -0.456 41.567 42.059 -0.059 0.000 0.910 873 L HN 0.206 nan 8.230 nan 0.000 0.437 874 H N -0.472 118.662 119.070 0.106 0.000 2.353 874 H HA -0.207 4.347 4.556 -0.003 0.000 0.300 874 H C 2.232 177.683 175.328 0.205 0.000 1.090 874 H CA 1.679 57.796 56.048 0.114 0.000 1.327 874 H CB -0.063 29.710 29.762 0.019 0.000 1.383 874 H HN 0.263 nan 8.280 nan 0.000 0.508 875 Q N 0.256 120.247 119.800 0.318 0.000 2.084 875 Q HA -0.120 4.218 4.340 -0.003 0.000 0.202 875 Q C 2.267 178.482 176.000 0.359 0.000 0.978 875 Q CA 1.319 57.295 55.803 0.287 0.000 0.844 875 Q CB -0.643 28.221 28.738 0.210 0.000 0.898 875 Q HN 0.375 nan 8.270 nan 0.000 0.426 876 F N -0.206 119.870 119.950 0.210 0.000 2.102 876 F HA -0.160 4.366 4.527 -0.003 0.000 0.298 876 F C 2.318 178.270 175.800 0.253 0.000 1.105 876 F CA 1.961 60.084 58.000 0.205 0.000 1.239 876 F CB -0.690 38.409 39.000 0.165 0.000 0.991 876 F HN 0.130 nan 8.300 nan 0.000 0.474 877 T N -0.333 114.503 114.554 0.469 0.000 2.867 877 T HA -0.211 4.138 4.350 -0.003 0.000 0.268 877 T C 1.805 176.681 174.700 0.294 0.000 1.057 877 T CA 1.458 63.817 62.100 0.432 0.000 1.136 877 T CB -0.694 68.495 68.868 0.535 0.000 0.874 877 T HN 0.355 nan 8.240 nan 0.000 0.466 878 F N 2.150 122.195 119.950 0.159 0.000 2.075 878 F HA -0.059 4.466 4.527 -0.003 0.000 0.297 878 F C 1.988 177.790 175.800 0.002 0.000 1.113 878 F CA 1.776 59.816 58.000 0.067 0.000 1.218 878 F CB -0.454 38.591 39.000 0.075 0.000 0.984 878 F HN 0.123 nan 8.300 nan 0.000 0.472 879 D N 0.495 120.890 120.400 -0.009 0.000 2.144 879 D HA -0.170 4.469 4.640 -0.003 0.000 0.199 879 D C 2.247 178.417 176.300 -0.217 0.000 0.984 879 D CA 1.286 55.192 54.000 -0.157 0.000 0.834 879 D CB -0.595 40.181 40.800 -0.040 0.000 0.955 879 D HN 0.330 nan 8.370 nan 0.000 0.465 880 L N 0.618 121.736 121.223 -0.176 0.000 2.056 880 L HA -0.079 4.260 4.340 -0.003 0.000 0.207 880 L C 2.084 178.958 176.870 0.007 0.000 1.078 880 L CA 1.150 55.965 54.840 -0.042 0.000 0.749 880 L CB -0.662 41.439 42.059 0.071 0.000 0.901 880 L HN -0.010 nan 8.230 nan 0.000 0.433 881 L N -0.656 120.422 121.223 -0.241 0.000 2.046 881 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 881 L C 2.315 178.967 176.870 -0.365 0.000 1.077 881 L CA 1.706 56.149 54.840 -0.662 0.000 0.747 881 L CB -0.649 40.890 42.059 -0.866 0.000 0.896 881 L HN 0.217 nan 8.230 nan 0.000 0.432 882 I N 0.550 120.887 120.570 -0.388 0.000 2.335 882 I HA -0.251 3.917 4.170 -0.003 0.000 0.251 882 I C 1.986 178.077 176.117 -0.044 0.000 1.129 882 I CA 1.696 62.830 61.300 -0.276 0.000 1.402 882 I CB -1.214 36.546 38.000 -0.400 0.000 1.069 882 I HN 0.562 nan 8.210 nan 0.000 0.424 883 K N 0.239 120.610 120.400 -0.048 0.000 2.455 883 K HA 0.180 4.499 4.320 -0.003 0.000 0.206 883 K C 1.526 178.126 176.600 -0.001 0.000 1.027 883 K CA 0.395 56.658 56.287 -0.040 0.000 1.113 883 K CB 0.070 32.516 32.500 -0.090 0.000 0.850 883 K HN 0.109 nan 8.250 nan 0.000 0.503 884 S N 1.986 117.771 115.700 0.142 0.000 2.387 884 S HA -0.267 4.201 4.470 -0.003 0.000 0.230 884 S C 2.025 176.741 174.600 0.193 0.000 1.035 884 S CA 1.383 59.714 58.200 0.219 0.000 1.014 884 S CB -0.955 62.424 63.200 0.299 0.000 0.836 884 S HN 0.684 nan 8.310 nan 0.000 0.466 885 H N 0.854 119.949 119.070 0.041 0.000 2.491 885 H HA 0.170 4.725 4.556 -0.003 0.000 0.290 885 H C 1.705 177.054 175.328 0.036 0.000 1.050 885 H CA 1.147 57.215 56.048 0.034 0.000 1.309 885 H CB -0.625 29.144 29.762 0.012 0.000 1.392 885 H HN 0.378 nan 8.280 nan 0.000 0.554 886 M N 1.292 120.652 119.600 -0.399 0.000 2.447 886 M HA 0.040 4.518 4.480 -0.003 0.000 0.264 886 M C 1.689 177.944 176.300 -0.075 0.000 1.095 886 M CA 0.616 55.754 55.300 -0.271 0.000 1.125 886 M CB -0.044 32.347 32.600 -0.347 0.000 1.389 886 M HN 0.310 nan 8.290 nan 0.000 0.459 887 V N -3.855 116.063 119.914 0.006 0.000 3.276 887 V HA 0.331 4.449 4.120 -0.003 0.000 0.319 887 V C 0.597 176.771 176.094 0.134 0.000 1.427 887 V CA -0.201 62.168 62.300 0.114 0.000 1.102 887 V CB -0.281 31.692 31.823 0.249 0.000 1.020 887 V HN 0.403 nan 8.190 nan 0.000 0.456 888 S N -0.416 115.336 115.700 0.086 0.000 3.641 888 S HA -0.137 4.331 4.470 -0.003 0.000 0.346 888 S C 0.206 174.834 174.600 0.046 0.000 1.074 888 S CA 0.819 59.061 58.200 0.070 0.000 1.026 888 S CB -1.731 61.504 63.200 0.058 0.000 0.908 888 S HN 0.739 nan 8.310 nan 0.000 0.479 889 V N 1.947 121.899 119.914 0.064 0.000 2.394 889 V HA 0.342 4.460 4.120 -0.003 0.000 0.282 889 V C 0.210 176.330 176.094 0.042 0.000 1.031 889 V CA -0.737 61.551 62.300 -0.019 0.000 0.881 889 V CB 1.682 33.478 31.823 -0.046 0.000 0.982 889 V HN 0.269 nan 8.190 nan 0.000 0.451 890 D N 4.151 124.519 120.400 -0.053 0.000 2.225 890 D HA 0.453 5.092 4.640 -0.003 0.000 0.248 890 D C -0.735 175.513 176.300 -0.088 0.000 1.096 890 D CA 0.168 54.170 54.000 0.004 0.000 0.863 890 D CB 1.390 42.180 40.800 -0.017 0.000 1.156 890 D HN 0.265 nan 8.370 nan 0.000 0.450 891 F N 2.036 121.980 119.950 -0.008 0.000 2.449 891 F HA 0.328 4.853 4.527 -0.002 0.000 0.342 891 F C -1.810 173.981 175.800 -0.015 0.000 1.127 891 F CA -2.023 55.971 58.000 -0.009 0.000 0.975 891 F CB 1.669 40.668 39.000 -0.000 0.000 1.146 891 F HN 0.013 nan 8.300 nan 0.000 0.444 892 P HA 0.055 nan 4.420 nan 0.000 0.269 892 P C 0.660 178.009 177.300 0.082 0.000 1.209 892 P CA -0.023 63.117 63.100 0.066 0.000 0.776 892 P CB 0.779 32.489 31.700 0.017 0.000 0.876 893 E N 1.431 121.659 120.200 0.046 0.000 2.114 893 E HA -0.240 4.109 4.350 -0.003 0.000 0.199 893 E C 1.589 178.200 176.600 0.018 0.000 1.008 893 E CA 1.526 57.944 56.400 0.030 0.000 0.810 893 E CB -0.430 29.279 29.700 0.014 0.000 0.739 893 E HN 0.549 nan 8.360 nan 0.000 0.456 894 M N -0.297 119.304 119.600 0.003 0.000 2.175 894 M HA -0.143 4.335 4.480 -0.003 0.000 0.264 894 M C 1.942 178.224 176.300 -0.029 0.000 1.063 894 M CA 1.194 56.481 55.300 -0.022 0.000 1.119 894 M CB 0.078 32.651 32.600 -0.045 0.000 1.377 894 M HN -0.001 nan 8.290 nan 0.000 0.415 895 M N 0.191 119.788 119.600 -0.005 0.000 2.175 895 M HA -0.049 4.430 4.480 -0.003 0.000 0.264 895 M C 2.448 178.802 176.300 0.091 0.000 1.063 895 M CA 1.700 57.014 55.300 0.022 0.000 1.119 895 M CB -1.810 30.857 32.600 0.112 0.000 1.377 895 M HN 0.463 nan 8.290 nan 0.000 0.415 896 A N 0.059 122.928 122.820 0.081 0.000 1.933 896 A HA -0.207 4.111 4.320 -0.003 0.000 0.218 896 A C 2.187 179.762 177.584 -0.014 0.000 1.175 896 A CA 1.993 54.013 52.037 -0.029 0.000 0.628 896 A CB -0.756 18.220 19.000 -0.040 0.000 0.814 896 A HN 0.617 nan 8.150 nan 0.000 0.444 897 E N -0.074 120.130 120.200 0.008 0.000 2.028 897 E HA -0.166 4.183 4.350 -0.003 0.000 0.191 897 E C 1.905 178.534 176.600 0.047 0.000 0.988 897 E CA 1.359 57.769 56.400 0.016 0.000 0.799 897 E CB -0.248 29.456 29.700 0.007 0.000 0.755 897 E HN 0.640 nan 8.360 nan 0.000 0.447 898 I N 0.906 121.506 120.570 0.051 0.000 2.286 898 I HA -0.255 3.913 4.170 -0.003 0.000 0.248 898 I C 2.362 178.607 176.117 0.213 0.000 1.115 898 I CA 0.951 62.318 61.300 0.113 0.000 1.392 898 I CB -0.160 37.868 38.000 0.046 0.000 1.065 898 I HN 0.220 nan 8.210 nan 0.000 0.418 899 I N 0.313 121.009 120.570 0.211 0.000 2.676 899 I HA -0.192 3.976 4.170 -0.003 0.000 0.259 899 I C 2.437 178.687 176.117 0.222 0.000 1.194 899 I CA 1.271 62.733 61.300 0.270 0.000 1.473 899 I CB -0.199 37.949 38.000 0.247 0.000 1.096 899 I HN 0.287 nan 8.210 nan 0.000 0.443 900 S N -0.890 114.889 115.700 0.132 0.000 2.492 900 S HA 0.095 4.563 4.470 -0.003 0.000 0.218 900 S C 1.587 176.261 174.600 0.122 0.000 1.016 900 S CA 0.066 58.343 58.200 0.128 0.000 0.916 900 S CB 0.139 63.360 63.200 0.034 0.000 0.791 900 S HN 0.181 nan 8.310 nan 0.000 0.513 901 V N 0.895 120.874 119.914 0.108 0.000 2.908 901 V HA 0.139 4.258 4.120 -0.003 0.000 0.240 901 V C 2.462 178.624 176.094 0.114 0.000 1.117 901 V CA 0.657 63.013 62.300 0.093 0.000 1.133 901 V CB -0.021 31.844 31.823 0.071 0.000 0.857 901 V HN 0.335 nan 8.190 nan 0.000 0.478 902 Q N -0.300 119.593 119.800 0.155 0.000 2.287 902 Q HA 0.117 4.455 4.340 -0.003 0.000 0.201 902 Q C 2.347 178.443 176.000 0.160 0.000 0.946 902 Q CA 0.953 56.884 55.803 0.214 0.000 0.868 902 Q CB -0.466 28.432 28.738 0.266 0.000 0.967 902 Q HN 0.449 nan 8.270 nan 0.000 0.516 903 V N 2.489 122.490 119.914 0.144 0.000 2.380 903 V HA -0.201 3.918 4.120 -0.003 0.000 0.251 903 V C -0.764 175.260 176.094 -0.117 0.000 1.063 903 V CA 2.082 64.374 62.300 -0.015 0.000 1.055 903 V CB -1.678 30.217 31.823 0.121 0.000 0.657 903 V HN 0.212 nan 8.190 nan 0.000 0.455 904 P HA -0.108 nan 4.420 nan 0.000 0.222 904 P C 1.493 178.696 177.300 -0.161 0.000 1.147 904 P CA 1.156 64.137 63.100 -0.199 0.000 0.790 904 P CB -0.052 31.580 31.700 -0.113 0.000 0.780 905 K N -0.687 119.653 120.400 -0.100 0.000 2.148 905 K HA -0.055 4.263 4.320 -0.003 0.000 0.204 905 K C 1.950 178.436 176.600 -0.189 0.000 1.050 905 K CA 1.102 57.319 56.287 -0.117 0.000 0.942 905 K CB -0.440 32.013 32.500 -0.078 0.000 0.724 905 K HN 0.205 nan 8.250 nan 0.000 0.446 906 I N 0.951 121.385 120.570 -0.227 0.000 2.233 906 I HA -0.234 3.935 4.170 -0.003 0.000 0.243 906 I C 2.097 178.099 176.117 -0.191 0.000 1.093 906 I CA 1.045 62.193 61.300 -0.253 0.000 1.380 906 I CB -0.202 37.591 38.000 -0.346 0.000 1.067 906 I HN 0.085 nan 8.210 nan 0.000 0.413 907 L N 0.523 121.620 121.223 -0.210 0.000 2.191 907 L HA -0.151 4.188 4.340 -0.003 0.000 0.212 907 L C 2.434 179.209 176.870 -0.158 0.000 1.103 907 L CA 1.433 56.163 54.840 -0.185 0.000 0.769 907 L CB -0.570 41.318 42.059 -0.285 0.000 0.908 907 L HN 0.365 nan 8.230 nan 0.000 0.438 908 S N -1.045 114.559 115.700 -0.160 0.000 2.575 908 S HA 0.189 4.658 4.470 -0.003 0.000 0.215 908 S C 1.477 176.019 174.600 -0.096 0.000 0.966 908 S CA 0.300 58.427 58.200 -0.120 0.000 0.911 908 S CB 0.474 63.606 63.200 -0.113 0.000 0.780 908 S HN 0.526 nan 8.310 nan 0.000 0.514 909 G N 1.567 110.305 108.800 -0.104 0.000 2.159 909 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.256 909 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.256 909 G C 0.709 175.548 174.900 -0.102 0.000 0.977 909 G CA 0.501 45.548 45.100 -0.089 0.000 0.652 909 G HN 0.562 nan 8.290 nan 0.000 0.531 910 K N -0.874 119.453 120.400 -0.123 0.000 2.305 910 K HA 0.348 4.667 4.320 -0.003 0.000 0.199 910 K C 0.654 177.143 176.600 -0.185 0.000 1.047 910 K CA 0.967 57.177 56.287 -0.128 0.000 0.976 910 K CB 0.647 33.081 32.500 -0.111 0.000 0.765 910 K HN 0.304 nan 8.250 nan 0.000 0.474 911 V N 1.969 121.734 119.914 -0.248 0.000 2.531 911 V HA 0.266 4.385 4.120 -0.003 0.000 0.301 911 V C -0.805 175.132 176.094 -0.260 0.000 1.034 911 V CA -0.909 61.171 62.300 -0.367 0.000 0.865 911 V CB 1.766 33.171 31.823 -0.697 0.000 0.995 911 V HN 0.064 nan 8.190 nan 0.000 0.424 912 K N 4.949 125.225 120.400 -0.207 0.000 2.435 912 K HA 0.632 4.950 4.320 -0.003 0.000 0.251 912 K C -2.953 173.572 176.600 -0.124 0.000 0.954 912 K CA -1.955 54.258 56.287 -0.123 0.000 0.820 912 K CB 2.676 35.139 32.500 -0.062 0.000 1.292 912 K HN 0.316 nan 8.250 nan 0.000 0.436 913 P HA 0.193 nan 4.420 nan 0.000 0.274 913 P C -0.720 176.436 177.300 -0.240 0.000 1.237 913 P CA -0.265 62.688 63.100 -0.245 0.000 0.793 913 P CB 0.525 31.952 31.700 -0.455 0.000 0.977 914 I N 2.570 122.982 120.570 -0.264 0.000 2.291 914 I HA 0.229 4.397 4.170 -0.003 0.000 0.290 914 I C -0.175 175.738 176.117 -0.340 0.000 1.050 914 I CA -0.478 60.695 61.300 -0.212 0.000 1.245 914 I CB 0.041 37.938 38.000 -0.172 0.000 1.405 914 I HN 0.295 nan 8.210 nan 0.000 0.478 915 Y N 4.882 125.092 120.300 -0.150 0.000 2.320 915 Y HA 0.228 4.776 4.550 -0.003 0.000 0.324 915 Y C 0.743 176.528 175.900 -0.192 0.000 1.190 915 Y CA -0.113 57.921 58.100 -0.110 0.000 1.215 915 Y CB 1.008 39.461 38.460 -0.011 0.000 1.221 915 Y HN 0.428 nan 8.280 nan 0.000 0.486 916 F N -0.410 119.593 119.950 0.089 0.000 2.270 916 F HA -0.036 4.489 4.527 -0.003 0.000 0.295 916 F C 1.076 176.727 175.800 -0.248 0.000 1.087 916 F CA 0.893 58.821 58.000 -0.121 0.000 1.365 916 F CB 0.165 39.001 39.000 -0.275 0.000 1.056 916 F HN 0.465 nan 8.300 nan 0.000 0.506 917 H N -1.204 118.031 119.070 0.275 0.000 2.651 917 H HA 0.416 4.970 4.556 -0.003 0.000 0.353 917 H C -0.086 175.288 175.328 0.077 0.000 1.178 917 H CA -0.494 55.647 56.048 0.155 0.000 1.224 917 H CB 1.310 31.130 29.762 0.096 0.000 1.702 917 H HN -0.135 nan 8.280 nan 0.000 0.550 918 T N 0.000 114.648 114.554 0.157 0.000 3.816 918 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 918 T CA 0.000 62.115 62.100 0.025 0.000 1.349 918 T CB 0.000 68.887 68.868 0.032 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658