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 1t76_1_A DATA FIRST_RESID 670 DATA SEQUENCE QPIFLNVLEA IEPGVVCAGH DNNQPDSFAA LLSSLNELGE RQLVHVVKWA DATA SEQUENCE KALPGFRNLH VDDQMAVIQY SWMGLMVFAM GWRSFTNVNS RMLYFAPDLV DATA SEQUENCE FNEYRMHKSR MYSQCVRMRH LSQEFGWLQI TPQEFLCMKA LLLFSIIPVD DATA SEQUENCE GLKNQKFFDE LRMNYIKELD RIIACKRKNP TSCSRRFYQL TKLLDSVQPI DATA SEQUENCE ARELHQFTFD LLIKSHMVSV DFPEMMAEII SVQVPKILSG KVKPIYFHT 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 670 Q HA 0.000 nan 4.340 nan 0.000 0.214 670 Q C 0.000 176.031 176.000 0.051 0.000 1.003 670 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 670 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 671 P HA 0.052 nan 4.420 nan 0.000 0.247 671 P C 1.170 178.505 177.300 0.058 0.000 1.225 671 P CA 0.209 63.343 63.100 0.056 0.000 0.768 671 P CB 0.064 31.788 31.700 0.040 0.000 1.020 672 I N -0.277 120.332 120.570 0.065 0.000 2.118 672 I HA -0.255 3.913 4.170 -0.003 0.000 0.241 672 I C 2.228 178.398 176.117 0.089 0.000 1.070 672 I CA 1.416 62.755 61.300 0.064 0.000 1.327 672 I CB -1.565 36.473 38.000 0.063 0.000 1.034 672 I HN -0.031 nan 8.210 nan 0.000 0.405 673 F N 1.485 121.416 119.950 -0.031 0.000 2.102 673 F HA -0.188 4.338 4.527 -0.002 0.000 0.298 673 F C 2.445 178.237 175.800 -0.014 0.000 1.105 673 F CA 1.551 59.523 58.000 -0.046 0.000 1.239 673 F CB -0.454 38.496 39.000 -0.084 0.000 0.991 673 F HN -0.086 nan 8.300 nan 0.000 0.474 674 L N -0.069 121.145 121.223 -0.015 0.000 2.093 674 L HA -0.236 4.103 4.340 -0.003 0.000 0.208 674 L C 2.243 179.061 176.870 -0.087 0.000 1.085 674 L CA 0.967 55.757 54.840 -0.083 0.000 0.755 674 L CB -0.778 41.303 42.059 0.036 0.000 0.904 674 L HN 0.155 nan 8.230 nan 0.000 0.435 675 N N -0.165 118.510 118.700 -0.042 0.000 2.069 675 N HA -0.163 4.575 4.740 -0.003 0.000 0.191 675 N C 1.867 177.345 175.510 -0.054 0.000 1.031 675 N CA 1.372 54.406 53.050 -0.027 0.000 0.852 675 N CB -0.514 37.970 38.487 -0.005 0.000 1.018 675 N HN 0.114 nan 8.380 nan 0.000 0.423 676 V N 2.062 121.917 119.914 -0.098 0.000 2.261 676 V HA -0.184 3.935 4.120 -0.003 0.000 0.246 676 V C 2.498 178.518 176.094 -0.124 0.000 1.047 676 V CA 1.253 63.487 62.300 -0.111 0.000 1.015 676 V CB -0.635 31.103 31.823 -0.141 0.000 0.642 676 V HN 0.250 nan 8.190 nan 0.000 0.446 677 L N -0.118 120.966 121.223 -0.231 0.000 2.042 677 L HA -0.229 4.109 4.340 -0.003 0.000 0.210 677 L C 2.664 179.532 176.870 -0.003 0.000 1.076 677 L CA 2.110 56.870 54.840 -0.133 0.000 0.749 677 L CB -0.623 41.292 42.059 -0.239 0.000 0.893 677 L HN 0.423 nan 8.230 nan 0.000 0.432 678 E N 0.477 120.664 120.200 -0.022 0.000 2.072 678 E HA -0.170 4.178 4.350 -0.003 0.000 0.191 678 E C 2.115 178.738 176.600 0.039 0.000 0.985 678 E CA 1.427 57.840 56.400 0.022 0.000 0.801 678 E CB -0.072 29.637 29.700 0.016 0.000 0.750 678 E HN 0.350 nan 8.360 nan 0.000 0.452 679 A N 1.075 123.908 122.820 0.021 0.000 1.902 679 A HA -0.136 4.182 4.320 -0.003 0.000 0.217 679 A C 2.271 179.890 177.584 0.060 0.000 1.181 679 A CA 1.747 53.802 52.037 0.030 0.000 0.623 679 A CB -0.947 18.060 19.000 0.011 0.000 0.818 679 A HN 0.528 nan 8.150 nan 0.000 0.443 680 I N -2.584 118.035 120.570 0.081 0.000 3.684 680 I HA 0.181 4.349 4.170 -0.003 0.000 0.304 680 I C 0.561 176.846 176.117 0.279 0.000 1.278 680 I CA 0.036 61.428 61.300 0.153 0.000 1.272 680 I CB -0.320 37.744 38.000 0.107 0.000 1.029 680 I HN 0.112 nan 8.210 nan 0.000 0.458 681 E N 3.930 124.252 120.200 0.202 0.000 2.493 681 E HA 0.169 4.517 4.350 -0.003 0.000 0.255 681 E C -2.097 174.560 176.600 0.094 0.000 0.999 681 E CA -1.620 54.863 56.400 0.137 0.000 0.934 681 E CB 0.164 29.919 29.700 0.091 0.000 0.940 681 E HN 0.239 nan 8.360 nan 0.000 0.473 682 P HA 0.116 nan 4.420 nan 0.000 0.266 682 P C -0.034 177.275 177.300 0.015 0.000 1.195 682 P CA 0.047 63.180 63.100 0.055 0.000 0.768 682 P CB 0.967 32.658 31.700 -0.015 0.000 0.838 683 G N 1.127 109.942 108.800 0.025 0.000 2.494 683 G HA2 0.339 4.297 3.960 -0.003 0.000 0.270 683 G HA3 0.339 4.297 3.960 -0.003 0.000 0.270 683 G C -0.497 174.371 174.900 -0.052 0.000 1.423 683 G CA -0.641 44.461 45.100 0.003 0.000 1.055 683 G HN 0.399 nan 8.290 nan 0.000 0.536 684 V N -0.509 119.387 119.914 -0.029 0.000 2.673 684 V HA 0.276 4.394 4.120 -0.003 0.000 0.303 684 V C 0.129 176.174 176.094 -0.082 0.000 1.046 684 V CA -0.014 62.267 62.300 -0.031 0.000 1.126 684 V CB 1.047 32.876 31.823 0.010 0.000 0.934 684 V HN 0.359 nan 8.190 nan 0.000 0.487 685 V N 4.072 123.928 119.914 -0.096 0.000 2.577 685 V HA 0.363 4.481 4.120 -0.003 0.000 0.303 685 V C -0.107 175.961 176.094 -0.042 0.000 1.042 685 V CA -0.561 61.664 62.300 -0.125 0.000 0.872 685 V CB 1.706 33.377 31.823 -0.253 0.000 0.998 685 V HN 1.017 nan 8.190 nan 0.000 0.423 686 C N 2.782 122.072 119.300 -0.015 0.000 2.351 686 C HA 0.693 5.151 4.460 -0.003 0.000 0.359 686 C C 1.667 176.659 174.990 0.003 0.000 1.193 686 C CA 0.224 59.241 59.018 -0.003 0.000 2.270 686 C CB 1.437 29.182 27.740 0.008 0.000 2.369 686 C HN 1.027 nan 8.230 nan 0.000 0.553 687 A N 0.652 123.476 122.820 0.007 0.000 2.095 687 A HA 0.463 4.781 4.320 -0.003 0.000 0.212 687 A C 1.615 179.217 177.584 0.030 0.000 1.162 687 A CA 1.011 53.053 52.037 0.009 0.000 0.753 687 A CB -0.690 18.308 19.000 -0.005 0.000 0.840 687 A HN 2.125 nan 8.150 nan 0.000 0.468 688 G N -0.941 107.884 108.800 0.042 0.000 2.137 688 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.237 688 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.237 688 G C 0.022 174.956 174.900 0.056 0.000 1.002 688 G CA 0.426 45.547 45.100 0.035 0.000 0.702 688 G HN 0.965 nan 8.290 nan 0.000 0.515 689 H N 0.880 119.940 119.070 -0.018 0.000 2.683 689 H HA 0.475 5.030 4.556 -0.003 0.000 0.339 689 H C 0.004 175.327 175.328 -0.008 0.000 1.081 689 H CA 0.019 56.059 56.048 -0.013 0.000 1.432 689 H CB 1.076 30.835 29.762 -0.004 0.000 1.462 689 H HN 0.091 nan 8.280 nan 0.000 0.557 690 D N 3.745 123.778 120.400 -0.611 0.000 2.422 690 D HA -0.023 4.615 4.640 -0.003 0.000 0.227 690 D C -0.015 176.000 176.300 -0.475 0.000 1.190 690 D CA -0.073 53.686 54.000 -0.402 0.000 0.905 690 D CB -0.021 40.607 40.800 -0.287 0.000 1.034 690 D HN 0.590 nan 8.370 nan 0.000 0.507 691 N N 2.890 121.477 118.700 -0.188 0.000 2.515 691 N HA -0.055 4.683 4.740 -0.003 0.000 0.191 691 N C 0.172 175.664 175.510 -0.029 0.000 1.182 691 N CA 0.215 53.250 53.050 -0.025 0.000 0.879 691 N CB 0.222 38.748 38.487 0.064 0.000 0.984 691 N HN 0.431 nan 8.380 nan 0.000 0.453 692 N N -0.267 118.392 118.700 -0.068 0.000 2.254 692 N HA 0.016 4.755 4.740 -0.003 0.000 0.190 692 N C 0.020 175.507 175.510 -0.040 0.000 1.107 692 N CA 0.093 53.119 53.050 -0.040 0.000 0.869 692 N CB 0.417 38.881 38.487 -0.039 0.000 0.983 692 N HN 0.065 nan 8.380 nan 0.000 0.487 693 Q N 0.787 120.546 119.800 -0.067 0.000 2.222 693 Q HA 0.417 4.755 4.340 -0.003 0.000 0.252 693 Q C -2.487 173.515 176.000 0.004 0.000 0.926 693 Q CA -2.187 53.590 55.803 -0.044 0.000 0.899 693 Q CB 0.907 29.597 28.738 -0.081 0.000 1.250 693 Q HN -0.002 nan 8.270 nan 0.000 0.441 694 P HA 0.004 nan 4.420 nan 0.000 0.265 694 P C -1.083 176.279 177.300 0.103 0.000 1.193 694 P CA 0.016 63.157 63.100 0.068 0.000 0.765 694 P CB 0.490 32.226 31.700 0.060 0.000 0.823 695 D N 1.211 121.704 120.400 0.155 0.000 2.455 695 D HA 0.194 4.832 4.640 -0.003 0.000 0.241 695 D C 0.311 176.678 176.300 0.112 0.000 1.138 695 D CA 0.801 54.890 54.000 0.148 0.000 0.877 695 D CB 0.371 41.280 40.800 0.181 0.000 1.187 695 D HN 0.378 nan 8.370 nan 0.000 0.451 696 S N 0.851 116.599 115.700 0.080 0.000 2.550 696 S HA 0.233 4.701 4.470 -0.003 0.000 0.270 696 S C 0.429 175.089 174.600 0.101 0.000 1.145 696 S CA -0.907 57.348 58.200 0.091 0.000 0.852 696 S CB 0.989 64.244 63.200 0.091 0.000 1.119 696 S HN 0.278 nan 8.310 nan 0.000 0.465 697 F N 2.425 122.366 119.950 -0.015 0.000 2.091 697 F HA -0.012 4.513 4.527 -0.003 0.000 0.299 697 F C 2.386 178.196 175.800 0.017 0.000 1.103 697 F CA 2.371 60.368 58.000 -0.005 0.000 1.228 697 F CB -0.896 38.104 39.000 -0.000 0.000 0.984 697 F HN 0.854 nan 8.300 nan 0.000 0.477 698 A N 0.253 123.040 122.820 -0.055 0.000 1.898 698 A HA 0.004 4.323 4.320 -0.003 0.000 0.216 698 A C 2.438 179.942 177.584 -0.134 0.000 1.181 698 A CA 1.832 53.774 52.037 -0.157 0.000 0.620 698 A CB -1.574 17.425 19.000 -0.001 0.000 0.819 698 A HN 0.522 nan 8.150 nan 0.000 0.442 699 A N -0.202 122.599 122.820 -0.033 0.000 1.877 699 A HA -0.020 4.298 4.320 -0.003 0.000 0.216 699 A C 2.196 179.800 177.584 0.033 0.000 1.186 699 A CA 1.486 53.544 52.037 0.035 0.000 0.620 699 A CB -0.640 18.424 19.000 0.106 0.000 0.822 699 A HN 0.460 nan 8.150 nan 0.000 0.443 700 L N -0.603 120.599 121.223 -0.035 0.000 2.017 700 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 700 L C 2.496 179.276 176.870 -0.150 0.000 1.073 700 L CA 0.773 55.549 54.840 -0.107 0.000 0.745 700 L CB -0.503 41.497 42.059 -0.098 0.000 0.894 700 L HN 0.297 nan 8.230 nan 0.000 0.432 701 L N -0.688 120.380 121.223 -0.259 0.000 2.093 701 L HA -0.146 4.193 4.340 -0.003 0.000 0.208 701 L C 2.656 179.337 176.870 -0.315 0.000 1.085 701 L CA 1.511 56.154 54.840 -0.328 0.000 0.755 701 L CB -1.101 40.622 42.059 -0.561 0.000 0.904 701 L HN 0.248 nan 8.230 nan 0.000 0.435 702 S N -0.568 114.978 115.700 -0.256 0.000 2.402 702 S HA -0.114 4.355 4.470 -0.003 0.000 0.229 702 S C 2.174 176.686 174.600 -0.148 0.000 1.021 702 S CA 1.219 59.297 58.200 -0.203 0.000 0.974 702 S CB 0.079 63.209 63.200 -0.118 0.000 0.800 702 S HN 0.390 nan 8.310 nan 0.000 0.484 703 S N 1.456 117.096 115.700 -0.099 0.000 2.387 703 S HA 0.149 4.617 4.470 -0.003 0.000 0.226 703 S C 1.758 176.268 174.600 -0.149 0.000 1.026 703 S CA 0.586 58.750 58.200 -0.060 0.000 0.972 703 S CB -0.260 62.950 63.200 0.016 0.000 0.814 703 S HN 0.351 nan 8.310 nan 0.000 0.477 704 L N 1.665 122.750 121.223 -0.231 0.000 2.056 704 L HA -0.109 4.229 4.340 -0.003 0.000 0.207 704 L C 2.212 178.951 176.870 -0.218 0.000 1.078 704 L CA 0.839 55.501 54.840 -0.298 0.000 0.749 704 L CB -0.567 41.251 42.059 -0.401 0.000 0.901 704 L HN 0.254 nan 8.230 nan 0.000 0.433 705 N N -0.086 118.461 118.700 -0.254 0.000 2.120 705 N HA -0.227 4.511 4.740 -0.003 0.000 0.188 705 N C 1.802 177.214 175.510 -0.162 0.000 1.024 705 N CA 1.281 54.172 53.050 -0.265 0.000 0.852 705 N CB -0.181 38.007 38.487 -0.498 0.000 1.003 705 N HN 0.268 nan 8.380 nan 0.000 0.424 706 E N 1.092 121.212 120.200 -0.134 0.000 2.077 706 E HA -0.116 4.232 4.350 -0.003 0.000 0.193 706 E C 1.862 178.427 176.600 -0.058 0.000 0.989 706 E CA 0.604 56.958 56.400 -0.077 0.000 0.800 706 E CB -0.498 29.171 29.700 -0.053 0.000 0.746 706 E HN 0.211 nan 8.360 nan 0.000 0.452 707 L N -0.005 121.177 121.223 -0.068 0.000 2.131 707 L HA 0.038 4.376 4.340 -0.003 0.000 0.210 707 L C 2.130 178.986 176.870 -0.024 0.000 1.092 707 L CA 2.345 57.159 54.840 -0.042 0.000 0.759 707 L CB -1.013 41.008 42.059 -0.064 0.000 0.903 707 L HN 0.249 nan 8.230 nan 0.000 0.435 708 G N -1.282 107.492 108.800 -0.043 0.000 2.402 708 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.216 708 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.216 708 G C 1.480 176.327 174.900 -0.089 0.000 1.162 708 G CA 0.788 45.867 45.100 -0.035 0.000 0.777 708 G HN 0.460 nan 8.290 nan 0.000 0.539 709 E N 0.629 120.777 120.200 -0.086 0.000 2.077 709 E HA -0.067 4.281 4.350 -0.003 0.000 0.193 709 E C 2.642 179.226 176.600 -0.026 0.000 0.989 709 E CA 0.999 57.352 56.400 -0.078 0.000 0.800 709 E CB -0.144 29.523 29.700 -0.055 0.000 0.746 709 E HN 0.416 nan 8.360 nan 0.000 0.452 710 R N -0.297 120.208 120.500 0.009 0.000 2.075 710 R HA -0.060 4.279 4.340 -0.003 0.000 0.232 710 R C 2.475 178.874 176.300 0.165 0.000 1.126 710 R CA 1.324 57.471 56.100 0.077 0.000 0.963 710 R CB -0.227 30.114 30.300 0.068 0.000 0.858 710 R HN 0.234 nan 8.270 nan 0.000 0.435 711 Q N 0.553 120.410 119.800 0.095 0.000 2.167 711 Q HA -0.104 4.235 4.340 -0.003 0.000 0.202 711 Q C 2.136 178.210 176.000 0.123 0.000 0.970 711 Q CA 0.840 56.709 55.803 0.110 0.000 0.855 711 Q CB -0.123 28.651 28.738 0.061 0.000 0.911 711 Q HN 0.185 nan 8.270 nan 0.000 0.438 712 L N 0.175 121.424 121.223 0.043 0.000 2.042 712 L HA -0.153 4.186 4.340 -0.003 0.000 0.210 712 L C 2.230 179.119 176.870 0.032 0.000 1.076 712 L CA 1.330 56.167 54.840 -0.006 0.000 0.749 712 L CB -0.731 41.240 42.059 -0.147 0.000 0.893 712 L HN -0.054 nan 8.230 nan 0.000 0.432 713 V N -0.751 119.183 119.914 0.032 0.000 2.332 713 V HA -0.353 3.765 4.120 -0.003 0.000 0.248 713 V C 2.407 178.484 176.094 -0.028 0.000 1.055 713 V CA 2.156 64.445 62.300 -0.019 0.000 1.038 713 V CB -0.935 30.849 31.823 -0.066 0.000 0.651 713 V HN 0.554 nan 8.190 nan 0.000 0.450 714 H N -0.901 118.187 119.070 0.030 0.000 2.389 714 H HA -0.059 4.496 4.556 -0.003 0.000 0.299 714 H C 2.152 177.541 175.328 0.102 0.000 1.081 714 H CA 1.557 57.637 56.048 0.054 0.000 1.345 714 H CB -0.284 29.497 29.762 0.030 0.000 1.393 714 H HN 0.227 nan 8.280 nan 0.000 0.520 715 V N -0.150 119.889 119.914 0.207 0.000 2.427 715 V HA -0.208 3.911 4.120 -0.003 0.000 0.248 715 V C 2.297 178.528 176.094 0.230 0.000 1.051 715 V CA 1.277 63.720 62.300 0.238 0.000 1.048 715 V CB -0.448 31.485 31.823 0.184 0.000 0.666 715 V HN 0.263 nan 8.190 nan 0.000 0.456 716 V N -0.072 119.909 119.914 0.112 0.000 2.295 716 V HA -0.270 3.848 4.120 -0.003 0.000 0.246 716 V C 2.421 178.516 176.094 0.003 0.000 1.049 716 V CA 2.088 64.412 62.300 0.039 0.000 1.024 716 V CB -0.633 31.201 31.823 0.019 0.000 0.648 716 V HN 0.548 nan 8.190 nan 0.000 0.447 717 K N -1.404 119.014 120.400 0.030 0.000 2.155 717 K HA -0.207 4.111 4.320 -0.003 0.000 0.203 717 K C 1.931 178.553 176.600 0.037 0.000 1.052 717 K CA 1.672 57.966 56.287 0.011 0.000 0.948 717 K CB -0.258 32.240 32.500 -0.004 0.000 0.728 717 K HN 0.649 nan 8.250 nan 0.000 0.448 718 W N 1.881 123.132 121.300 -0.082 0.000 2.378 718 W HA -0.156 4.502 4.660 -0.002 0.000 0.313 718 W C 2.200 178.604 176.519 -0.190 0.000 1.197 718 W CA 1.921 59.213 57.345 -0.089 0.000 1.304 718 W CB -0.503 28.929 29.460 -0.047 0.000 1.148 718 W HN 0.027 nan 8.180 nan 0.000 0.494 719 A N 0.866 123.430 122.820 -0.427 0.000 1.892 719 A HA -0.269 4.049 4.320 -0.003 0.000 0.218 719 A C 1.973 178.821 177.584 -1.226 0.000 1.188 719 A CA 2.285 53.678 52.037 -1.073 0.000 0.631 719 A CB -0.964 17.532 19.000 -0.840 0.000 0.822 719 A HN 0.405 nan 8.150 nan 0.000 0.447 720 K N -0.695 119.282 120.400 -0.704 0.000 2.281 720 K HA -0.065 4.254 4.320 -0.003 0.000 0.203 720 K C 1.723 178.218 176.600 -0.174 0.000 1.046 720 K CA 1.003 57.102 56.287 -0.312 0.000 0.938 720 K CB -0.216 32.236 32.500 -0.079 0.000 0.737 720 K HN 0.484 nan 8.250 nan 0.000 0.458 721 A N 0.447 123.111 122.820 -0.261 0.000 2.308 721 A HA 0.162 4.480 4.320 -0.003 0.000 0.217 721 A C 0.536 178.009 177.584 -0.186 0.000 1.216 721 A CA -0.195 51.745 52.037 -0.162 0.000 0.864 721 A CB 0.055 18.982 19.000 -0.123 0.000 0.902 721 A HN 0.085 nan 8.150 nan 0.000 0.499 722 L N 1.094 122.131 121.223 -0.310 0.000 2.456 722 L HA 0.185 4.524 4.340 -0.003 0.000 0.272 722 L C -2.214 174.723 176.870 0.111 0.000 1.189 722 L CA -1.767 52.970 54.840 -0.171 0.000 0.846 722 L CB 0.445 42.339 42.059 -0.275 0.000 1.111 722 L HN 0.051 nan 8.230 nan 0.000 0.475 723 P HA 0.002 nan 4.420 nan 0.000 0.262 723 P C 0.695 178.159 177.300 0.273 0.000 1.182 723 P CA 0.764 63.991 63.100 0.212 0.000 0.761 723 P CB 0.659 32.505 31.700 0.244 0.000 0.795 724 G N 2.622 111.516 108.800 0.157 0.000 2.196 724 G HA2 -0.383 3.575 3.960 -0.003 0.000 0.268 724 G HA3 -0.383 3.575 3.960 -0.003 0.000 0.268 724 G C 0.865 175.837 174.900 0.119 0.000 0.975 724 G CA 0.302 45.464 45.100 0.102 0.000 0.648 724 G HN 0.508 nan 8.290 nan 0.000 0.538 725 F N 1.271 121.257 119.950 0.061 0.000 2.202 725 F HA 0.018 4.544 4.527 -0.002 0.000 0.301 725 F C 2.589 178.409 175.800 0.034 0.000 1.082 725 F CA 2.127 60.170 58.000 0.071 0.000 1.313 725 F CB -0.075 38.952 39.000 0.045 0.000 1.024 725 F HN 0.238 nan 8.300 nan 0.000 0.495 726 R N -0.039 120.499 120.500 0.064 0.000 2.280 726 R HA -0.083 4.255 4.340 -0.003 0.000 0.207 726 R C 1.667 177.883 176.300 -0.140 0.000 1.043 726 R CA 0.819 56.899 56.100 -0.035 0.000 1.006 726 R CB -0.417 29.890 30.300 0.013 0.000 0.885 726 R HN 0.276 nan 8.270 nan 0.000 0.467 727 N N 0.613 119.211 118.700 -0.170 0.000 2.309 727 N HA -0.062 4.677 4.740 -0.003 0.000 0.182 727 N C 0.464 175.808 175.510 -0.278 0.000 1.018 727 N CA 0.744 53.618 53.050 -0.294 0.000 0.876 727 N CB 0.042 38.346 38.487 -0.304 0.000 0.972 727 N HN 0.173 nan 8.380 nan 0.000 0.434 728 L N 1.065 122.178 121.223 -0.183 0.000 2.452 728 L HA 0.043 4.382 4.340 -0.003 0.000 0.267 728 L C 1.148 178.021 176.870 0.004 0.000 1.188 728 L CA -0.368 54.444 54.840 -0.047 0.000 0.821 728 L CB 0.300 42.249 42.059 -0.183 0.000 1.102 728 L HN 0.250 nan 8.230 nan 0.000 0.470 729 H N 1.273 120.375 119.070 0.053 0.000 2.790 729 H HA 0.011 4.566 4.556 -0.003 0.000 0.358 729 H C 0.854 176.173 175.328 -0.015 0.000 1.103 729 H CA -0.100 55.973 56.048 0.043 0.000 1.426 729 H CB 1.438 31.246 29.762 0.077 0.000 1.424 729 H HN 0.406 nan 8.280 nan 0.000 0.599 730 V N 4.243 124.140 119.914 -0.029 0.000 2.278 730 V HA -0.334 3.784 4.120 -0.003 0.000 0.251 730 V C 1.945 178.172 176.094 0.222 0.000 1.062 730 V CA 2.407 64.752 62.300 0.075 0.000 1.038 730 V CB -0.324 31.490 31.823 -0.014 0.000 0.646 730 V HN 0.762 nan 8.190 nan 0.000 0.447 731 D N -0.413 120.254 120.400 0.445 0.000 2.218 731 D HA -0.139 4.499 4.640 -0.003 0.000 0.204 731 D C 1.825 178.166 176.300 0.068 0.000 0.976 731 D CA 1.222 55.317 54.000 0.159 0.000 0.853 731 D CB -0.284 40.527 40.800 0.020 0.000 0.939 731 D HN 0.479 nan 8.370 nan 0.000 0.481 732 D N 0.567 121.023 120.400 0.095 0.000 2.194 732 D HA -0.061 4.578 4.640 -0.003 0.000 0.204 732 D C 2.112 178.440 176.300 0.047 0.000 0.964 732 D CA 0.432 54.462 54.000 0.050 0.000 0.846 732 D CB -0.113 40.737 40.800 0.083 0.000 0.962 732 D HN 0.296 nan 8.370 nan 0.000 0.490 733 Q N 0.018 119.824 119.800 0.010 0.000 2.045 733 Q HA -0.136 4.202 4.340 -0.003 0.000 0.206 733 Q C 2.314 178.434 176.000 0.200 0.000 0.991 733 Q CA 1.284 57.081 55.803 -0.009 0.000 0.851 733 Q CB -0.123 28.594 28.738 -0.036 0.000 0.911 733 Q HN 0.333 nan 8.270 nan 0.000 0.418 734 M N -0.215 119.452 119.600 0.112 0.000 2.132 734 M HA -0.143 4.335 4.480 -0.003 0.000 0.263 734 M C 2.409 178.685 176.300 -0.040 0.000 1.065 734 M CA 1.309 56.648 55.300 0.065 0.000 1.122 734 M CB -0.417 32.204 32.600 0.035 0.000 1.365 734 M HN 0.242 nan 8.290 nan 0.000 0.411 735 A N 0.806 123.558 122.820 -0.113 0.000 1.851 735 A HA -0.158 4.160 4.320 -0.003 0.000 0.216 735 A C 2.265 179.566 177.584 -0.472 0.000 1.195 735 A CA 2.385 54.183 52.037 -0.399 0.000 0.622 735 A CB -1.407 17.450 19.000 -0.238 0.000 0.831 735 A HN 0.430 nan 8.150 nan 0.000 0.444 736 V N -1.494 118.375 119.914 -0.074 0.000 2.392 736 V HA -0.261 3.858 4.120 -0.003 0.000 0.249 736 V C 2.262 178.406 176.094 0.084 0.000 1.059 736 V CA 2.141 64.493 62.300 0.086 0.000 1.051 736 V CB -1.011 30.967 31.823 0.258 0.000 0.658 736 V HN 0.495 nan 8.190 nan 0.000 0.455 737 I N 0.124 120.758 120.570 0.107 0.000 2.226 737 I HA -0.249 3.920 4.170 -0.003 0.000 0.245 737 I C 2.993 179.239 176.117 0.215 0.000 1.100 737 I CA 2.059 63.453 61.300 0.156 0.000 1.374 737 I CB -0.417 37.669 38.000 0.145 0.000 1.057 737 I HN 0.355 nan 8.210 nan 0.000 0.413 738 Q N -0.512 119.332 119.800 0.073 0.000 2.224 738 Q HA -0.182 4.156 4.340 -0.003 0.000 0.203 738 Q C 1.881 178.076 176.000 0.326 0.000 0.970 738 Q CA 1.366 57.270 55.803 0.169 0.000 0.865 738 Q CB 0.049 28.741 28.738 -0.076 0.000 0.922 738 Q HN 0.523 nan 8.270 nan 0.000 0.445 739 Y N -1.225 119.198 120.300 0.206 0.000 2.347 739 Y HA 0.107 4.656 4.550 -0.003 0.000 0.294 739 Y C 2.213 178.121 175.900 0.014 0.000 1.117 739 Y CA 0.180 58.321 58.100 0.068 0.000 1.184 739 Y CB -0.002 38.467 38.460 0.015 0.000 1.047 739 Y HN -0.083 nan 8.280 nan 0.000 0.546 740 S N 0.432 116.258 115.700 0.210 0.000 2.548 740 S HA -0.052 4.416 4.470 -0.003 0.000 0.215 740 S C 1.688 176.340 174.600 0.086 0.000 0.976 740 S CA 0.074 58.336 58.200 0.102 0.000 0.908 740 S CB -0.397 62.856 63.200 0.088 0.000 0.781 740 S HN 0.675 nan 8.310 nan 0.000 0.519 741 W N 1.143 122.523 121.300 0.133 0.000 2.321 741 W HA -0.232 4.426 4.660 -0.003 0.000 0.306 741 W C 1.619 178.207 176.519 0.114 0.000 1.217 741 W CA 1.179 58.590 57.345 0.111 0.000 1.257 741 W CB -1.151 28.375 29.460 0.111 0.000 1.145 741 W HN 0.334 nan 8.180 nan 0.000 0.509 742 M N 2.716 121.934 119.600 -0.638 0.000 2.080 742 M HA 0.037 4.515 4.480 -0.003 0.000 0.260 742 M C 2.439 178.614 176.300 -0.209 0.000 1.068 742 M CA 2.958 57.899 55.300 -0.598 0.000 1.109 742 M CB -1.267 30.761 32.600 -0.952 0.000 1.342 742 M HN 0.023 nan 8.290 nan 0.000 0.405 743 G N -0.335 108.361 108.800 -0.173 0.000 2.408 743 G HA2 -0.128 3.831 3.960 -0.003 0.000 0.217 743 G HA3 -0.128 3.831 3.960 -0.003 0.000 0.217 743 G C 1.519 176.437 174.900 0.030 0.000 1.150 743 G CA 0.960 46.017 45.100 -0.072 0.000 0.776 743 G HN 0.488 nan 8.290 nan 0.000 0.542 744 L N -0.233 121.011 121.223 0.035 0.000 2.017 744 L HA -0.040 4.298 4.340 -0.003 0.000 0.208 744 L C 3.103 180.044 176.870 0.118 0.000 1.073 744 L CA 1.175 56.048 54.840 0.056 0.000 0.745 744 L CB -0.302 41.775 42.059 0.030 0.000 0.894 744 L HN 0.216 nan 8.230 nan 0.000 0.432 745 M N -1.263 118.421 119.600 0.138 0.000 2.175 745 M HA -0.166 4.312 4.480 -0.003 0.000 0.264 745 M C 2.249 178.648 176.300 0.166 0.000 1.063 745 M CA 1.189 56.585 55.300 0.159 0.000 1.119 745 M CB -0.257 32.484 32.600 0.235 0.000 1.377 745 M HN 0.087 nan 8.290 nan 0.000 0.415 746 V N -0.264 119.743 119.914 0.155 0.000 2.358 746 V HA -0.244 3.874 4.120 -0.003 0.000 0.246 746 V C 2.108 178.341 176.094 0.232 0.000 1.047 746 V CA 1.684 64.073 62.300 0.149 0.000 1.035 746 V CB -0.696 31.185 31.823 0.097 0.000 0.658 746 V HN 0.326 nan 8.190 nan 0.000 0.452 747 F N 1.442 121.472 119.950 0.133 0.000 2.102 747 F HA -0.170 4.355 4.527 -0.002 0.000 0.298 747 F C 2.304 178.337 175.800 0.388 0.000 1.105 747 F CA 1.499 59.661 58.000 0.270 0.000 1.239 747 F CB -0.611 38.511 39.000 0.202 0.000 0.991 747 F HN 0.084 nan 8.300 nan 0.000 0.474 748 A N 0.152 123.189 122.820 0.360 0.000 1.930 748 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 748 A C 2.312 179.966 177.584 0.116 0.000 1.175 748 A CA 1.621 53.831 52.037 0.289 0.000 0.627 748 A CB -0.836 18.282 19.000 0.195 0.000 0.815 748 A HN 0.474 nan 8.150 nan 0.000 0.443 749 M N 0.318 119.971 119.600 0.089 0.000 2.159 749 M HA -0.114 4.365 4.480 -0.003 0.000 0.263 749 M C 2.029 178.293 176.300 -0.060 0.000 1.063 749 M CA 1.993 57.288 55.300 -0.009 0.000 1.110 749 M CB -1.379 31.191 32.600 -0.050 0.000 1.374 749 M HN 0.381 nan 8.290 nan 0.000 0.411 750 G N -0.332 108.486 108.800 0.030 0.000 2.422 750 G HA2 -0.287 3.672 3.960 -0.003 0.000 0.218 750 G HA3 -0.287 3.672 3.960 -0.003 0.000 0.218 750 G C 1.460 176.358 174.900 -0.004 0.000 1.146 750 G CA 0.653 45.816 45.100 0.104 0.000 0.769 750 G HN 0.710 nan 8.290 nan 0.000 0.547 751 W N 1.552 122.523 121.300 -0.548 0.000 2.381 751 W HA -0.015 4.643 4.660 -0.002 0.000 0.301 751 W C 2.533 178.682 176.519 -0.618 0.000 1.205 751 W CA 0.966 57.664 57.345 -1.078 0.000 1.285 751 W CB -0.061 28.390 29.460 -1.683 0.000 1.133 751 W HN 0.169 nan 8.180 nan 0.000 0.521 752 R N 0.233 120.519 120.500 -0.357 0.000 2.091 752 R HA -0.139 4.199 4.340 -0.003 0.000 0.238 752 R C 2.445 178.452 176.300 -0.489 0.000 1.136 752 R CA 1.994 57.845 56.100 -0.415 0.000 0.959 752 R CB -0.748 29.454 30.300 -0.163 0.000 0.856 752 R HN 0.044 nan 8.270 nan 0.000 0.437 753 S N 0.805 116.331 115.700 -0.290 0.000 2.368 753 S HA -0.153 4.316 4.470 -0.003 0.000 0.225 753 S C 1.514 175.949 174.600 -0.274 0.000 1.030 753 S CA 1.232 59.300 58.200 -0.220 0.000 0.999 753 S CB -0.339 62.775 63.200 -0.144 0.000 0.844 753 S HN 0.305 nan 8.310 nan 0.000 0.459 754 F N 3.170 122.839 119.950 -0.469 0.000 2.075 754 F HA -0.168 4.358 4.527 -0.002 0.000 0.297 754 F C 2.649 178.086 175.800 -0.604 0.000 1.113 754 F CA 2.020 59.713 58.000 -0.512 0.000 1.218 754 F CB -1.297 37.349 39.000 -0.591 0.000 0.984 754 F HN 0.302 nan 8.300 nan 0.000 0.472 755 T N -1.922 111.932 114.554 -1.167 0.000 2.985 755 T HA -0.059 4.290 4.350 -0.003 0.000 0.266 755 T C 1.579 175.814 174.700 -0.775 0.000 1.076 755 T CA 1.518 62.912 62.100 -1.176 0.000 1.135 755 T CB -0.542 67.643 68.868 -1.137 0.000 0.890 755 T HN 0.271 nan 8.240 nan 0.000 0.480 756 N N 0.994 119.276 118.700 -0.695 0.000 2.402 756 N HA 0.139 4.877 4.740 -0.003 0.000 0.174 756 N C 1.133 176.406 175.510 -0.395 0.000 1.027 756 N CA 1.040 53.724 53.050 -0.609 0.000 0.891 756 N CB 0.767 38.638 38.487 -1.027 0.000 1.016 756 N HN 0.536 nan 8.380 nan 0.000 0.439 757 V N -3.231 116.486 119.914 -0.329 0.000 3.157 757 V HA 0.332 4.451 4.120 -0.003 0.000 0.361 757 V C 0.094 176.081 176.094 -0.178 0.000 1.421 757 V CA -0.654 61.533 62.300 -0.187 0.000 1.213 757 V CB -0.862 30.921 31.823 -0.067 0.000 1.164 757 V HN 0.335 nan 8.190 nan 0.000 0.559 758 N N 1.805 120.348 118.700 -0.261 0.000 2.716 758 N HA -0.312 4.426 4.740 -0.003 0.000 0.250 758 N C 0.655 176.106 175.510 -0.099 0.000 1.033 758 N CA 0.665 53.601 53.050 -0.191 0.000 0.727 758 N CB -0.722 37.675 38.487 -0.149 0.000 0.950 758 N HN 0.943 nan 8.380 nan 0.000 0.541 759 S N -2.738 112.899 115.700 -0.104 0.000 3.127 759 S HA -0.250 4.218 4.470 -0.003 0.000 0.281 759 S C 1.136 175.686 174.600 -0.084 0.000 1.293 759 S CA 1.216 59.357 58.200 -0.099 0.000 1.156 759 S CB -0.861 62.255 63.200 -0.139 0.000 1.389 759 S HN 0.640 nan 8.310 nan 0.000 0.672 760 R N -0.337 120.125 120.500 -0.063 0.000 2.115 760 R HA 0.159 4.498 4.340 -0.003 0.000 0.230 760 R C 0.892 177.185 176.300 -0.012 0.000 1.111 760 R CA 1.082 57.164 56.100 -0.031 0.000 0.976 760 R CB -0.052 30.235 30.300 -0.022 0.000 0.870 760 R HN 0.490 nan 8.270 nan 0.000 0.445 761 M N -0.223 119.370 119.600 -0.012 0.000 2.667 761 M HA 0.340 4.818 4.480 -0.003 0.000 0.286 761 M C -1.137 175.141 176.300 -0.036 0.000 1.270 761 M CA -0.847 54.462 55.300 0.015 0.000 0.826 761 M CB 2.644 35.281 32.600 0.061 0.000 1.743 761 M HN -0.159 nan 8.290 nan 0.000 0.460 762 L N 1.647 122.831 121.223 -0.065 0.000 2.268 762 L HA 0.252 4.591 4.340 -0.003 0.000 0.289 762 L C -1.006 175.657 176.870 -0.345 0.000 1.064 762 L CA -0.313 54.327 54.840 -0.334 0.000 0.824 762 L CB 0.025 41.725 42.059 -0.599 0.000 1.202 762 L HN 0.578 nan 8.230 nan 0.000 0.433 763 Y N 3.790 123.862 120.300 -0.380 0.000 2.667 763 Y HA 0.109 4.657 4.550 -0.003 0.000 0.340 763 Y C 0.825 176.567 175.900 -0.263 0.000 1.303 763 Y CA -0.099 57.858 58.100 -0.239 0.000 1.769 763 Y CB -0.192 38.152 38.460 -0.194 0.000 1.804 763 Y HN 0.474 nan 8.280 nan 0.000 0.451 764 F N 1.922 121.766 119.950 -0.176 0.000 2.102 764 F HA 0.018 4.543 4.527 -0.003 0.000 0.298 764 F C 1.487 177.193 175.800 -0.156 0.000 1.105 764 F CA 1.248 59.141 58.000 -0.178 0.000 1.239 764 F CB -0.354 38.471 39.000 -0.293 0.000 0.991 764 F HN 0.370 nan 8.300 nan 0.000 0.474 765 A N -1.942 120.812 122.820 -0.110 0.000 2.609 765 A HA 0.527 4.846 4.320 -0.003 0.000 0.291 765 A C -2.131 175.186 177.584 -0.444 0.000 1.096 765 A CA -1.070 50.872 52.037 -0.159 0.000 0.684 765 A CB 0.403 19.372 19.000 -0.051 0.000 1.282 765 A HN -0.138 nan 8.150 nan 0.000 0.412 766 P HA -0.125 nan 4.420 nan 0.000 0.218 766 P C 0.403 177.600 177.300 -0.171 0.000 1.148 766 P CA 1.832 64.793 63.100 -0.233 0.000 0.822 766 P CB 0.152 31.866 31.700 0.023 0.000 0.784 767 D N -1.869 118.477 120.400 -0.091 0.000 2.368 767 D HA 0.079 4.717 4.640 -0.003 0.000 0.218 767 D C 0.118 176.439 176.300 0.034 0.000 1.112 767 D CA 0.004 54.000 54.000 -0.007 0.000 0.834 767 D CB -0.109 40.711 40.800 0.033 0.000 0.953 767 D HN 0.112 nan 8.370 nan 0.000 0.505 768 L N 1.234 122.431 121.223 -0.043 0.000 2.470 768 L HA 0.279 4.617 4.340 -0.003 0.000 0.256 768 L C -1.565 175.347 176.870 0.070 0.000 1.357 768 L CA -0.640 54.211 54.840 0.019 0.000 0.902 768 L CB 1.540 43.588 42.059 -0.019 0.000 1.121 768 L HN -0.236 nan 8.230 nan 0.000 0.507 769 V N 3.414 123.371 119.914 0.072 0.000 2.370 769 V HA 0.424 4.543 4.120 -0.003 0.000 0.283 769 V C -0.193 176.100 176.094 0.332 0.000 1.023 769 V CA -0.419 61.934 62.300 0.088 0.000 0.857 769 V CB 1.279 33.082 31.823 -0.033 0.000 0.985 769 V HN 0.292 nan 8.190 nan 0.000 0.443 770 F N 5.219 125.226 119.950 0.095 0.000 2.424 770 F HA 0.429 4.954 4.527 -0.003 0.000 0.356 770 F C 0.677 176.520 175.800 0.071 0.000 1.110 770 F CA -1.056 57.016 58.000 0.119 0.000 1.161 770 F CB 0.974 40.123 39.000 0.247 0.000 1.115 770 F HN 0.691 nan 8.300 nan 0.000 0.507 771 N N 1.550 120.337 118.700 0.145 0.000 2.530 771 N HA 0.214 4.952 4.740 -0.003 0.000 0.283 771 N C 0.647 176.236 175.510 0.131 0.000 1.238 771 N CA -0.638 52.485 53.050 0.121 0.000 0.971 771 N CB 0.412 38.960 38.487 0.102 0.000 1.195 771 N HN 0.398 nan 8.380 nan 0.000 0.583 772 E N -0.887 119.405 120.200 0.154 0.000 2.118 772 E HA -0.238 4.110 4.350 -0.003 0.000 0.195 772 E C 1.109 177.867 176.600 0.263 0.000 0.992 772 E CA 1.232 57.765 56.400 0.221 0.000 0.804 772 E CB -0.381 29.463 29.700 0.240 0.000 0.741 772 E HN 0.629 nan 8.360 nan 0.000 0.458 773 Y N 1.718 122.066 120.300 0.080 0.000 2.145 773 Y HA -0.178 4.370 4.550 -0.002 0.000 0.286 773 Y C 2.324 178.241 175.900 0.029 0.000 1.145 773 Y CA 1.703 59.840 58.100 0.062 0.000 1.148 773 Y CB -0.087 38.382 38.460 0.014 0.000 0.981 773 Y HN -0.121 nan 8.280 nan 0.000 0.507 774 R N -0.760 119.664 120.500 -0.127 0.000 2.115 774 R HA -0.146 4.193 4.340 -0.003 0.000 0.230 774 R C 2.333 178.368 176.300 -0.442 0.000 1.111 774 R CA 1.616 57.408 56.100 -0.514 0.000 0.976 774 R CB -0.311 29.415 30.300 -0.957 0.000 0.870 774 R HN 0.415 nan 8.270 nan 0.000 0.445 775 M N -1.073 118.479 119.600 -0.080 0.000 2.159 775 M HA -0.201 4.277 4.480 -0.003 0.000 0.263 775 M C 2.122 178.576 176.300 0.256 0.000 1.063 775 M CA 1.686 57.094 55.300 0.180 0.000 1.110 775 M CB -0.266 32.401 32.600 0.111 0.000 1.374 775 M HN 0.226 nan 8.290 nan 0.000 0.411 776 H N 0.379 119.546 119.070 0.162 0.000 2.372 776 H HA -0.018 4.537 4.556 -0.003 0.000 0.301 776 H C 1.789 177.088 175.328 -0.049 0.000 1.065 776 H CA 1.353 57.457 56.048 0.094 0.000 1.364 776 H CB 0.317 30.072 29.762 -0.011 0.000 1.406 776 H HN -0.027 nan 8.280 nan 0.000 0.521 777 K N 0.375 120.663 120.400 -0.186 0.000 2.283 777 K HA -0.056 4.263 4.320 -0.003 0.000 0.202 777 K C 2.176 178.787 176.600 0.018 0.000 1.048 777 K CA 1.063 57.232 56.287 -0.195 0.000 0.948 777 K CB -0.273 32.035 32.500 -0.321 0.000 0.742 777 K HN 0.503 nan 8.250 nan 0.000 0.458 778 S N 0.322 116.057 115.700 0.058 0.000 2.522 778 S HA -0.006 4.462 4.470 -0.003 0.000 0.227 778 S C 0.610 175.464 174.600 0.423 0.000 0.986 778 S CA 0.010 58.380 58.200 0.283 0.000 0.929 778 S CB -0.176 63.195 63.200 0.285 0.000 0.769 778 S HN 0.301 nan 8.310 nan 0.000 0.529 779 R N 0.186 120.780 120.500 0.156 0.000 3.878 779 R HA -0.151 4.187 4.340 -0.003 0.000 0.330 779 R C -0.054 176.371 176.300 0.209 0.000 1.186 779 R CA 1.387 57.549 56.100 0.103 0.000 0.885 779 R CB -2.540 27.765 30.300 0.008 0.000 1.377 779 R HN 0.808 nan 8.270 nan 0.000 0.523 780 M N -3.856 115.783 119.600 0.065 0.000 3.404 780 M HA 0.233 4.711 4.480 -0.003 0.000 0.398 780 M C 0.345 176.652 176.300 0.012 0.000 1.599 780 M CA -0.598 54.609 55.300 -0.154 0.000 0.696 780 M CB 0.396 32.529 32.600 -0.777 0.000 1.427 780 M HN 0.024 nan 8.290 nan 0.000 0.502 781 Y N 2.362 122.666 120.300 0.007 0.000 2.145 781 Y HA -0.200 4.349 4.550 -0.003 0.000 0.286 781 Y C 2.584 178.515 175.900 0.051 0.000 1.145 781 Y CA 2.848 60.983 58.100 0.058 0.000 1.148 781 Y CB 0.075 38.586 38.460 0.084 0.000 0.981 781 Y HN 0.677 nan 8.280 nan 0.000 0.507 782 S N -0.352 115.509 115.700 0.269 0.000 2.383 782 S HA -0.281 4.187 4.470 -0.003 0.000 0.229 782 S C 1.738 176.366 174.600 0.045 0.000 1.030 782 S CA 1.559 59.862 58.200 0.172 0.000 1.002 782 S CB -0.638 62.653 63.200 0.151 0.000 0.829 782 S HN 0.572 nan 8.310 nan 0.000 0.467 783 Q N 0.467 120.267 119.800 0.001 0.000 2.123 783 Q HA 0.102 4.440 4.340 -0.003 0.000 0.199 783 Q C 2.451 178.422 176.000 -0.049 0.000 0.966 783 Q CA 1.497 57.276 55.803 -0.039 0.000 0.845 783 Q CB -0.799 27.875 28.738 -0.106 0.000 0.907 783 Q HN 0.660 nan 8.270 nan 0.000 0.439 784 C N -0.598 118.661 119.300 -0.068 0.000 2.425 784 C HA -0.069 4.390 4.460 -0.003 0.000 0.277 784 C C 2.551 177.474 174.990 -0.112 0.000 1.280 784 C CA 0.361 59.339 59.018 -0.067 0.000 1.744 784 C CB -0.742 26.969 27.740 -0.048 0.000 1.989 784 C HN 0.336 nan 8.230 nan 0.000 0.491 785 V N 0.991 120.812 119.914 -0.155 0.000 2.343 785 V HA -0.221 3.898 4.120 -0.003 0.000 0.247 785 V C 2.593 178.691 176.094 0.006 0.000 1.051 785 V CA 1.862 64.105 62.300 -0.096 0.000 1.036 785 V CB -0.597 31.202 31.823 -0.040 0.000 0.654 785 V HN 0.528 nan 8.190 nan 0.000 0.451 786 R N -0.702 119.800 120.500 0.003 0.000 2.092 786 R HA -0.074 4.264 4.340 -0.003 0.000 0.231 786 R C 2.314 178.639 176.300 0.043 0.000 1.119 786 R CA 1.482 57.595 56.100 0.022 0.000 0.970 786 R CB -0.367 29.929 30.300 -0.006 0.000 0.864 786 R HN 0.441 nan 8.270 nan 0.000 0.440 787 M N -0.091 119.510 119.600 0.001 0.000 2.159 787 M HA -0.149 4.330 4.480 -0.003 0.000 0.263 787 M C 2.455 178.734 176.300 -0.034 0.000 1.063 787 M CA 1.525 56.816 55.300 -0.014 0.000 1.110 787 M CB -0.275 32.297 32.600 -0.047 0.000 1.374 787 M HN 0.080 nan 8.290 nan 0.000 0.411 788 R N -0.623 119.850 120.500 -0.045 0.000 2.092 788 R HA -0.177 4.162 4.340 -0.003 0.000 0.231 788 R C 2.419 178.674 176.300 -0.075 0.000 1.119 788 R CA 1.273 57.330 56.100 -0.072 0.000 0.970 788 R CB -0.337 29.923 30.300 -0.067 0.000 0.864 788 R HN 0.442 nan 8.270 nan 0.000 0.440 789 H N 0.597 119.614 119.070 -0.089 0.000 2.321 789 H HA -0.159 4.396 4.556 -0.002 0.000 0.300 789 H C 1.995 177.231 175.328 -0.153 0.000 1.087 789 H CA 1.829 57.833 56.048 -0.072 0.000 1.319 789 H CB -0.037 29.748 29.762 0.038 0.000 1.379 789 H HN 0.237 nan 8.280 nan 0.000 0.501 790 L N 0.565 121.818 121.223 0.049 0.000 2.042 790 L HA -0.159 4.179 4.340 -0.003 0.000 0.210 790 L C 2.783 179.483 176.870 -0.284 0.000 1.076 790 L CA 2.272 57.063 54.840 -0.081 0.000 0.749 790 L CB -1.232 40.821 42.059 -0.010 0.000 0.893 790 L HN 0.186 nan 8.230 nan 0.000 0.432 791 S N -1.143 114.464 115.700 -0.155 0.000 2.370 791 S HA -0.269 4.199 4.470 -0.003 0.000 0.226 791 S C 1.983 176.410 174.600 -0.288 0.000 1.033 791 S CA 1.692 59.859 58.200 -0.056 0.000 1.011 791 S CB -0.288 62.874 63.200 -0.063 0.000 0.852 791 S HN 0.726 nan 8.310 nan 0.000 0.457 792 Q N 0.160 119.617 119.800 -0.572 0.000 2.124 792 Q HA -0.091 4.248 4.340 -0.003 0.000 0.202 792 Q C 2.265 177.512 176.000 -1.254 0.000 0.977 792 Q CA 1.380 56.525 55.803 -1.097 0.000 0.850 792 Q CB -0.150 27.590 28.738 -1.663 0.000 0.901 792 Q HN 0.581 nan 8.270 nan 0.000 0.429 793 E N 0.270 119.972 120.200 -0.830 0.000 2.097 793 E HA -0.193 4.156 4.350 -0.003 0.000 0.196 793 E C 1.764 178.103 176.600 -0.434 0.000 1.000 793 E CA 0.995 57.154 56.400 -0.402 0.000 0.804 793 E CB -0.248 29.284 29.700 -0.282 0.000 0.740 793 E HN 0.350 nan 8.360 nan 0.000 0.454 794 F N 0.742 120.386 119.950 -0.509 0.000 2.192 794 F HA -0.149 4.377 4.527 -0.002 0.000 0.301 794 F C 2.454 177.653 175.800 -1.003 0.000 1.079 794 F CA 1.430 59.020 58.000 -0.683 0.000 1.303 794 F CB -0.821 37.626 39.000 -0.921 0.000 1.024 794 F HN 0.084 nan 8.300 nan 0.000 0.494 795 G N -1.485 106.787 108.800 -0.880 0.000 2.437 795 G HA2 -0.154 3.805 3.960 -0.003 0.000 0.212 795 G HA3 -0.154 3.805 3.960 -0.003 0.000 0.212 795 G C 1.325 176.151 174.900 -0.125 0.000 1.174 795 G CA 0.209 44.990 45.100 -0.531 0.000 0.811 795 G HN 0.237 nan 8.290 nan 0.000 0.537 796 W N 0.869 122.072 121.300 -0.162 0.000 2.364 796 W HA 0.096 4.755 4.660 -0.002 0.000 0.281 796 W C 1.999 178.475 176.519 -0.072 0.000 1.219 796 W CA 0.511 57.794 57.345 -0.102 0.000 1.220 796 W CB -0.651 28.736 29.460 -0.122 0.000 1.127 796 W HN 0.162 nan 8.180 nan 0.000 0.556 797 L N -0.598 120.694 121.223 0.116 0.000 2.693 797 L HA 0.138 4.476 4.340 -0.003 0.000 0.235 797 L C 0.809 177.730 176.870 0.084 0.000 1.127 797 L CA 0.103 54.996 54.840 0.088 0.000 0.914 797 L CB -0.512 41.582 42.059 0.059 0.000 1.193 797 L HN -0.140 nan 8.230 nan 0.000 0.502 798 Q N 1.349 121.187 119.800 0.064 0.000 2.452 798 Q HA -0.195 4.144 4.340 -0.003 0.000 0.318 798 Q C -0.329 175.766 176.000 0.158 0.000 1.386 798 Q CA 0.120 55.986 55.803 0.105 0.000 0.872 798 Q CB -0.815 27.991 28.738 0.113 0.000 1.151 798 Q HN 0.254 nan 8.270 nan 0.000 0.417 799 I N 1.575 122.261 120.570 0.193 0.000 2.598 799 I HA -0.010 4.158 4.170 -0.003 0.000 0.284 799 I C 1.593 177.952 176.117 0.403 0.000 1.140 799 I CA 0.919 62.412 61.300 0.320 0.000 1.420 799 I CB 0.123 38.435 38.000 0.521 0.000 1.387 799 I HN 0.247 nan 8.210 nan 0.000 0.553 800 T N 4.702 119.435 114.554 0.297 0.000 2.904 800 T HA 0.281 4.630 4.350 -0.003 0.000 0.290 800 T C -1.765 173.086 174.700 0.252 0.000 1.018 800 T CA -1.614 60.656 62.100 0.282 0.000 1.075 800 T CB 1.268 70.248 68.868 0.187 0.000 0.986 800 T HN 0.322 nan 8.240 nan 0.000 0.523 801 P HA -0.109 nan 4.420 nan 0.000 0.217 801 P C 1.409 178.740 177.300 0.051 0.000 1.148 801 P CA 1.018 64.193 63.100 0.125 0.000 0.828 801 P CB 0.063 31.905 31.700 0.238 0.000 0.783 802 Q N -0.458 119.398 119.800 0.094 0.000 2.083 802 Q HA -0.110 4.228 4.340 -0.003 0.000 0.198 802 Q C 2.035 178.085 176.000 0.084 0.000 0.969 802 Q CA 1.392 57.244 55.803 0.081 0.000 0.838 802 Q CB -0.803 27.993 28.738 0.096 0.000 0.900 802 Q HN 0.399 nan 8.270 nan 0.000 0.436 803 E N -0.282 119.985 120.200 0.113 0.000 2.106 803 E HA -0.162 4.186 4.350 -0.003 0.000 0.192 803 E C 1.597 178.272 176.600 0.125 0.000 0.984 803 E CA 0.830 57.311 56.400 0.135 0.000 0.806 803 E CB -0.232 29.569 29.700 0.167 0.000 0.750 803 E HN 0.296 nan 8.360 nan 0.000 0.458 804 F N 1.891 121.768 119.950 -0.122 0.000 2.046 804 F HA -0.232 4.294 4.527 -0.002 0.000 0.297 804 F C 1.895 177.636 175.800 -0.097 0.000 1.123 804 F CA 1.485 59.321 58.000 -0.274 0.000 1.199 804 F CB -0.447 37.797 39.000 -1.260 0.000 0.972 804 F HN -0.102 nan 8.300 nan 0.000 0.474 805 L N -0.323 120.639 121.223 -0.435 0.000 2.013 805 L HA -0.338 4.001 4.340 -0.003 0.000 0.212 805 L C 2.704 179.496 176.870 -0.130 0.000 1.073 805 L CA 1.749 56.360 54.840 -0.382 0.000 0.753 805 L CB -1.217 40.775 42.059 -0.111 0.000 0.890 805 L HN 0.342 nan 8.230 nan 0.000 0.432 806 C N -0.729 118.589 119.300 0.030 0.000 2.446 806 C HA -0.156 4.303 4.460 -0.003 0.000 0.277 806 C C 2.901 178.000 174.990 0.181 0.000 1.275 806 C CA 0.657 59.801 59.018 0.210 0.000 1.727 806 C CB -0.625 27.274 27.740 0.266 0.000 2.010 806 C HN 0.487 nan 8.230 nan 0.000 0.486 807 M N 0.444 120.094 119.600 0.084 0.000 2.175 807 M HA -0.166 4.312 4.480 -0.003 0.000 0.264 807 M C 2.339 178.565 176.300 -0.122 0.000 1.063 807 M CA 1.579 56.891 55.300 0.021 0.000 1.119 807 M CB -0.512 32.149 32.600 0.103 0.000 1.377 807 M HN 0.383 nan 8.290 nan 0.000 0.415 808 K N 0.593 120.910 120.400 -0.137 0.000 2.057 808 K HA -0.115 4.204 4.320 -0.003 0.000 0.206 808 K C 1.953 178.577 176.600 0.041 0.000 1.050 808 K CA 1.402 57.585 56.287 -0.174 0.000 0.935 808 K CB -0.075 32.197 32.500 -0.380 0.000 0.715 808 K HN 0.252 nan 8.250 nan 0.000 0.439 809 A N 1.248 124.199 122.820 0.218 0.000 1.883 809 A HA -0.178 4.140 4.320 -0.003 0.000 0.217 809 A C 2.034 179.717 177.584 0.165 0.000 1.186 809 A CA 1.477 53.731 52.037 0.361 0.000 0.624 809 A CB -0.763 18.563 19.000 0.542 0.000 0.822 809 A HN 0.380 nan 8.150 nan 0.000 0.444 810 L N -0.219 121.147 121.223 0.238 0.000 2.127 810 L HA -0.097 4.242 4.340 -0.003 0.000 0.211 810 L C 2.173 179.092 176.870 0.081 0.000 1.089 810 L CA 1.442 56.423 54.840 0.237 0.000 0.757 810 L CB -0.526 41.689 42.059 0.261 0.000 0.899 810 L HN 0.422 nan 8.230 nan 0.000 0.434 811 L N -1.404 119.793 121.223 -0.043 0.000 2.265 811 L HA -0.190 4.148 4.340 -0.003 0.000 0.215 811 L C 2.273 179.086 176.870 -0.095 0.000 1.117 811 L CA 0.553 55.330 54.840 -0.105 0.000 0.782 811 L CB -0.451 41.478 42.059 -0.216 0.000 0.914 811 L HN 0.349 nan 8.230 nan 0.000 0.441 812 L N -1.005 120.095 121.223 -0.206 0.000 2.291 812 L HA -0.080 4.258 4.340 -0.003 0.000 0.214 812 L C 0.985 177.578 176.870 -0.462 0.000 1.120 812 L CA 1.603 56.216 54.840 -0.378 0.000 0.799 812 L CB -0.158 41.502 42.059 -0.666 0.000 0.925 812 L HN 0.029 nan 8.230 nan 0.000 0.446 813 F N -1.353 118.647 119.950 0.083 0.000 2.850 813 F HA 0.351 4.877 4.527 -0.002 0.000 0.306 813 F C 1.438 177.369 175.800 0.217 0.000 1.162 813 F CA -0.243 57.852 58.000 0.159 0.000 1.327 813 F CB -0.398 38.468 39.000 -0.223 0.000 0.953 813 F HN -0.087 nan 8.300 nan 0.000 0.507 814 S N 0.650 116.477 115.700 0.211 0.000 2.650 814 S HA 0.387 4.856 4.470 -0.003 0.000 0.240 814 S C 0.101 174.714 174.600 0.022 0.000 1.007 814 S CA -0.105 58.147 58.200 0.087 0.000 0.984 814 S CB 0.263 63.451 63.200 -0.020 0.000 0.910 814 S HN 0.349 nan 8.310 nan 0.000 0.509 815 I N 2.225 122.847 120.570 0.087 0.000 2.599 815 I HA 0.486 4.654 4.170 -0.003 0.000 0.285 815 I C -1.794 174.332 176.117 0.016 0.000 1.168 815 I CA -0.977 60.327 61.300 0.006 0.000 1.060 815 I CB 1.144 39.147 38.000 0.004 0.000 1.249 815 I HN 0.148 nan 8.210 nan 0.000 0.442 816 I N 5.524 126.027 120.570 -0.113 0.000 2.969 816 I HA 0.740 4.909 4.170 -0.003 0.000 0.307 816 I C -2.817 173.155 176.117 -0.242 0.000 1.149 816 I CA -2.428 58.765 61.300 -0.179 0.000 1.008 816 I CB 2.279 40.069 38.000 -0.351 0.000 1.232 816 I HN 0.225 nan 8.210 nan 0.000 0.435 817 P HA 0.049 nan 4.420 nan 0.000 0.271 817 P C 0.844 178.049 177.300 -0.158 0.000 1.216 817 P CA -0.158 62.809 63.100 -0.222 0.000 0.776 817 P CB 1.704 33.314 31.700 -0.150 0.000 0.881 818 V N 1.655 121.488 119.914 -0.135 0.000 2.720 818 V HA -0.156 3.962 4.120 -0.003 0.000 0.256 818 V C 1.604 177.647 176.094 -0.084 0.000 1.082 818 V CA 1.833 64.074 62.300 -0.098 0.000 1.101 818 V CB -1.112 30.663 31.823 -0.079 0.000 0.693 818 V HN 0.534 nan 8.190 nan 0.000 0.479 819 D N 0.314 120.663 120.400 -0.084 0.000 2.349 819 D HA 0.275 4.913 4.640 -0.003 0.000 0.224 819 D C 1.174 177.428 176.300 -0.076 0.000 1.029 819 D CA 1.120 55.079 54.000 -0.070 0.000 0.879 819 D CB 0.184 40.947 40.800 -0.061 0.000 0.906 819 D HN 0.518 nan 8.370 nan 0.000 0.528 820 G N 0.234 108.976 108.800 -0.097 0.000 2.758 820 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.686 820 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.686 820 G C -0.373 174.461 174.900 -0.110 0.000 1.389 820 G CA -0.735 44.298 45.100 -0.112 0.000 0.845 820 G HN 0.201 nan 8.290 nan 0.000 0.572 821 L N 0.178 121.321 121.223 -0.133 0.000 2.472 821 L HA 0.493 4.831 4.340 -0.003 0.000 0.256 821 L C 1.968 178.779 176.870 -0.098 0.000 1.111 821 L CA -0.814 53.960 54.840 -0.109 0.000 0.800 821 L CB 0.631 42.611 42.059 -0.131 0.000 1.286 821 L HN 0.672 nan 8.230 nan 0.000 0.479 822 K N 0.456 120.785 120.400 -0.119 0.000 2.020 822 K HA -0.142 4.176 4.320 -0.003 0.000 0.212 822 K C 0.748 177.282 176.600 -0.110 0.000 1.050 822 K CA 1.528 57.713 56.287 -0.171 0.000 0.929 822 K CB -0.115 32.147 32.500 -0.397 0.000 0.714 822 K HN 0.384 nan 8.250 nan 0.000 0.443 823 N N 0.289 118.958 118.700 -0.052 0.000 2.851 823 N HA 0.021 4.760 4.740 -0.003 0.000 0.248 823 N C 0.022 175.504 175.510 -0.046 0.000 1.221 823 N CA -0.000 53.006 53.050 -0.072 0.000 0.847 823 N CB 1.096 39.577 38.487 -0.010 0.000 1.150 823 N HN 0.004 nan 8.380 nan 0.000 0.507 824 Q N 2.134 121.894 119.800 -0.066 0.000 2.181 824 Q HA -0.127 4.212 4.340 -0.003 0.000 0.205 824 Q C 1.736 177.758 176.000 0.036 0.000 0.980 824 Q CA 1.719 57.514 55.803 -0.014 0.000 0.862 824 Q CB 0.142 28.849 28.738 -0.052 0.000 0.905 824 Q HN 0.561 nan 8.270 nan 0.000 0.429 825 K N -1.035 119.303 120.400 -0.103 0.000 2.026 825 K HA -0.151 4.167 4.320 -0.003 0.000 0.208 825 K C 1.516 178.112 176.600 -0.006 0.000 1.048 825 K CA 1.477 57.692 56.287 -0.121 0.000 0.929 825 K CB -0.223 32.105 32.500 -0.285 0.000 0.713 825 K HN 0.208 nan 8.250 nan 0.000 0.439 826 F N 0.273 120.256 119.950 0.054 0.000 2.234 826 F HA -0.069 4.457 4.527 -0.003 0.000 0.299 826 F C 2.099 177.905 175.800 0.010 0.000 1.087 826 F CA 0.507 58.518 58.000 0.020 0.000 1.340 826 F CB -0.887 38.122 39.000 0.015 0.000 1.031 826 F HN 0.081 nan 8.300 nan 0.000 0.500 827 F N 1.354 121.366 119.950 0.103 0.000 2.163 827 F HA -0.149 4.376 4.527 -0.003 0.000 0.297 827 F C 2.080 177.863 175.800 -0.027 0.000 1.094 827 F CA 1.579 59.590 58.000 0.019 0.000 1.290 827 F CB -0.478 38.548 39.000 0.044 0.000 1.017 827 F HN -0.164 nan 8.300 nan 0.000 0.483 828 D N 0.382 120.903 120.400 0.202 0.000 2.144 828 D HA -0.216 4.423 4.640 -0.003 0.000 0.199 828 D C 2.126 178.382 176.300 -0.073 0.000 0.984 828 D CA 1.466 55.510 54.000 0.074 0.000 0.834 828 D CB -0.472 40.400 40.800 0.119 0.000 0.955 828 D HN 0.551 nan 8.370 nan 0.000 0.465 829 E N 0.052 120.233 120.200 -0.032 0.000 2.072 829 E HA -0.159 4.189 4.350 -0.003 0.000 0.191 829 E C 2.093 178.616 176.600 -0.128 0.000 0.985 829 E CA 0.380 56.756 56.400 -0.040 0.000 0.801 829 E CB 0.017 29.741 29.700 0.040 0.000 0.750 829 E HN 0.048 nan 8.360 nan 0.000 0.452 830 L N 1.552 122.634 121.223 -0.234 0.000 2.056 830 L HA -0.125 4.213 4.340 -0.003 0.000 0.207 830 L C 2.541 179.130 176.870 -0.467 0.000 1.078 830 L CA 1.756 56.376 54.840 -0.367 0.000 0.749 830 L CB -0.570 41.140 42.059 -0.581 0.000 0.901 830 L HN 0.029 nan 8.230 nan 0.000 0.433 831 R N -0.777 119.324 120.500 -0.666 0.000 2.096 831 R HA -0.202 4.137 4.340 -0.003 0.000 0.235 831 R C 2.351 178.573 176.300 -0.130 0.000 1.127 831 R CA 1.902 57.716 56.100 -0.476 0.000 0.968 831 R CB -0.384 29.606 30.300 -0.515 0.000 0.861 831 R HN 0.469 nan 8.270 nan 0.000 0.440 832 M N 0.711 120.241 119.600 -0.117 0.000 2.159 832 M HA -0.168 4.310 4.480 -0.003 0.000 0.263 832 M C 1.165 177.443 176.300 -0.038 0.000 1.063 832 M CA 1.736 57.014 55.300 -0.036 0.000 1.110 832 M CB -0.138 32.438 32.600 -0.039 0.000 1.374 832 M HN 0.167 nan 8.290 nan 0.000 0.411 833 N N -0.399 118.253 118.700 -0.081 0.000 2.188 833 N HA -0.137 4.601 4.740 -0.003 0.000 0.184 833 N C 1.424 176.794 175.510 -0.234 0.000 1.018 833 N CA 1.377 54.331 53.050 -0.160 0.000 0.858 833 N CB -0.443 37.925 38.487 -0.199 0.000 0.989 833 N HN 0.486 nan 8.380 nan 0.000 0.426 834 Y N 1.285 121.471 120.300 -0.191 0.000 2.352 834 Y HA 0.080 4.629 4.550 -0.003 0.000 0.292 834 Y C 2.248 178.149 175.900 0.002 0.000 1.136 834 Y CA 0.507 58.546 58.100 -0.102 0.000 1.227 834 Y CB -0.169 38.318 38.460 0.044 0.000 0.991 834 Y HN 0.021 nan 8.280 nan 0.000 0.545 835 I N -0.168 120.506 120.570 0.174 0.000 2.286 835 I HA -0.278 3.890 4.170 -0.003 0.000 0.245 835 I C 2.492 178.687 176.117 0.130 0.000 1.104 835 I CA 1.257 62.702 61.300 0.242 0.000 1.397 835 I CB -0.302 37.881 38.000 0.304 0.000 1.072 835 I HN 0.102 nan 8.210 nan 0.000 0.417 836 K N 1.032 121.434 120.400 0.002 0.000 2.063 836 K HA -0.221 4.098 4.320 -0.003 0.000 0.208 836 K C 1.973 178.505 176.600 -0.113 0.000 1.048 836 K CA 1.461 57.706 56.287 -0.071 0.000 0.928 836 K CB 0.059 32.486 32.500 -0.121 0.000 0.713 836 K HN 0.165 nan 8.250 nan 0.000 0.442 837 E N 0.941 121.001 120.200 -0.235 0.000 2.077 837 E HA -0.184 4.165 4.350 -0.003 0.000 0.193 837 E C 2.006 178.585 176.600 -0.036 0.000 0.989 837 E CA 0.753 56.969 56.400 -0.307 0.000 0.800 837 E CB -0.316 28.842 29.700 -0.904 0.000 0.746 837 E HN 0.272 nan 8.360 nan 0.000 0.452 838 L N 1.755 123.019 121.223 0.068 0.000 2.083 838 L HA -0.159 4.180 4.340 -0.003 0.000 0.209 838 L C 1.779 178.752 176.870 0.172 0.000 1.083 838 L CA 1.862 56.800 54.840 0.165 0.000 0.752 838 L CB -0.505 41.680 42.059 0.209 0.000 0.899 838 L HN -0.064 nan 8.230 nan 0.000 0.433 839 D N -1.022 119.465 120.400 0.144 0.000 2.178 839 D HA -0.135 4.503 4.640 -0.003 0.000 0.202 839 D C 2.170 178.492 176.300 0.037 0.000 0.974 839 D CA 0.655 54.702 54.000 0.079 0.000 0.841 839 D CB 0.132 40.893 40.800 -0.064 0.000 0.953 839 D HN 0.230 nan 8.370 nan 0.000 0.478 840 R N 0.194 120.704 120.500 0.016 0.000 2.066 840 R HA -0.020 4.319 4.340 -0.003 0.000 0.232 840 R C 2.556 178.884 176.300 0.048 0.000 1.131 840 R CA 0.379 56.484 56.100 0.010 0.000 0.955 840 R CB -0.756 29.532 30.300 -0.020 0.000 0.851 840 R HN 0.344 nan 8.270 nan 0.000 0.432 841 I N 0.838 121.456 120.570 0.079 0.000 2.208 841 I HA -0.288 3.880 4.170 -0.003 0.000 0.245 841 I C 2.363 178.537 176.117 0.095 0.000 1.097 841 I CA 1.349 62.709 61.300 0.100 0.000 1.363 841 I CB -0.230 37.848 38.000 0.130 0.000 1.051 841 I HN 0.089 nan 8.210 nan 0.000 0.413 842 I N 0.784 121.417 120.570 0.106 0.000 2.142 842 I HA -0.262 3.907 4.170 -0.003 0.000 0.240 842 I C 2.549 178.713 176.117 0.078 0.000 1.078 842 I CA 1.401 62.765 61.300 0.108 0.000 1.343 842 I CB -0.496 37.591 38.000 0.144 0.000 1.046 842 I HN 0.148 nan 8.210 nan 0.000 0.405 843 A N -0.448 122.407 122.820 0.058 0.000 2.248 843 A HA -0.188 4.131 4.320 -0.003 0.000 0.210 843 A C 2.334 179.940 177.584 0.037 0.000 1.174 843 A CA 1.053 53.113 52.037 0.037 0.000 0.750 843 A CB -1.055 17.954 19.000 0.015 0.000 0.780 843 A HN 0.647 nan 8.150 nan 0.000 0.478 844 C N -0.210 119.119 119.300 0.048 0.000 2.581 844 C HA 0.075 4.534 4.460 -0.003 0.000 0.287 844 C C 2.641 177.657 174.990 0.043 0.000 1.241 844 C CA 1.955 61.001 59.018 0.046 0.000 1.747 844 C CB -0.785 26.989 27.740 0.057 0.000 2.090 844 C HN 0.602 nan 8.230 nan 0.000 0.460 845 K N 0.836 121.266 120.400 0.050 0.000 2.911 845 K HA 0.461 4.779 4.320 -0.003 0.000 0.239 845 K C 0.270 176.896 176.600 0.044 0.000 1.090 845 K CA -0.011 56.304 56.287 0.047 0.000 1.225 845 K CB -0.631 31.900 32.500 0.053 0.000 1.087 845 K HN 0.783 nan 8.250 nan 0.000 0.464 846 R N -1.114 119.410 120.500 0.041 0.000 2.604 846 R HA 0.525 4.863 4.340 -0.003 0.000 0.281 846 R C 0.562 176.879 176.300 0.028 0.000 1.020 846 R CA -0.053 56.070 56.100 0.037 0.000 0.899 846 R CB 1.935 32.262 30.300 0.045 0.000 1.205 846 R HN 0.176 nan 8.270 nan 0.000 0.450 847 K N 0.836 121.250 120.400 0.024 0.000 2.402 847 K HA 0.117 4.435 4.320 -0.003 0.000 0.203 847 K C 0.402 177.012 176.600 0.015 0.000 1.077 847 K CA 0.140 56.438 56.287 0.018 0.000 1.051 847 K CB 0.515 33.025 32.500 0.016 0.000 0.907 847 K HN 0.485 nan 8.250 nan 0.000 0.554 848 N N 1.993 120.705 118.700 0.019 0.000 2.420 848 N HA 0.138 4.876 4.740 -0.003 0.000 0.249 848 N C -2.062 173.458 175.510 0.018 0.000 1.033 848 N CA -1.987 51.074 53.050 0.018 0.000 0.944 848 N CB 2.022 40.521 38.487 0.020 0.000 1.113 848 N HN 0.010 nan 8.380 nan 0.000 0.502 849 P HA -0.066 nan 4.420 nan 0.000 0.225 849 P C 0.806 178.114 177.300 0.013 0.000 1.148 849 P CA 1.100 64.204 63.100 0.007 0.000 0.779 849 P CB 0.419 32.118 31.700 -0.001 0.000 0.780 850 T N -0.863 113.701 114.554 0.016 0.000 3.014 850 T HA 0.009 4.357 4.350 -0.003 0.000 0.263 850 T C 2.031 176.751 174.700 0.033 0.000 1.078 850 T CA 1.110 63.222 62.100 0.020 0.000 1.135 850 T CB -0.311 68.565 68.868 0.013 0.000 0.895 850 T HN 0.164 nan 8.240 nan 0.000 0.480 851 S N 0.856 116.578 115.700 0.037 0.000 2.395 851 S HA -0.070 4.399 4.470 -0.003 0.000 0.225 851 S C 2.401 177.044 174.600 0.072 0.000 1.027 851 S CA 0.556 58.787 58.200 0.051 0.000 0.965 851 S CB -0.532 62.696 63.200 0.045 0.000 0.812 851 S HN 0.568 nan 8.310 nan 0.000 0.482 852 C N 1.610 120.948 119.300 0.064 0.000 2.432 852 C HA -0.022 4.437 4.460 -0.003 0.000 0.277 852 C C 3.096 178.158 174.990 0.120 0.000 1.249 852 C CA 0.789 59.855 59.018 0.080 0.000 1.725 852 C CB -1.401 26.364 27.740 0.042 0.000 2.028 852 C HN 0.528 nan 8.230 nan 0.000 0.477 853 S N -0.075 115.679 115.700 0.091 0.000 2.383 853 S HA -0.209 4.260 4.470 -0.003 0.000 0.229 853 S C 2.026 176.750 174.600 0.206 0.000 1.030 853 S CA 1.431 59.709 58.200 0.130 0.000 1.002 853 S CB -0.422 62.821 63.200 0.071 0.000 0.829 853 S HN 0.651 nan 8.310 nan 0.000 0.467 854 R N 0.796 121.383 120.500 0.145 0.000 2.092 854 R HA -0.014 4.325 4.340 -0.003 0.000 0.231 854 R C 2.380 178.803 176.300 0.206 0.000 1.119 854 R CA 1.151 57.342 56.100 0.152 0.000 0.970 854 R CB -0.091 30.259 30.300 0.085 0.000 0.864 854 R HN 0.091 nan 8.270 nan 0.000 0.440 855 R N -0.031 120.577 120.500 0.180 0.000 2.090 855 R HA -0.093 4.245 4.340 -0.003 0.000 0.228 855 R C 1.860 178.266 176.300 0.177 0.000 1.110 855 R CA 1.444 57.641 56.100 0.162 0.000 0.973 855 R CB -0.904 29.481 30.300 0.141 0.000 0.869 855 R HN 0.277 nan 8.270 nan 0.000 0.440 856 F N -0.148 119.847 119.950 0.076 0.000 2.171 856 F HA -0.186 4.340 4.527 -0.002 0.000 0.300 856 F C 1.863 177.691 175.800 0.047 0.000 1.090 856 F CA 1.626 59.646 58.000 0.033 0.000 1.293 856 F CB -0.585 38.433 39.000 0.030 0.000 1.013 856 F HN 0.162 nan 8.300 nan 0.000 0.486 857 Y N 1.217 121.589 120.300 0.120 0.000 2.181 857 Y HA -0.273 4.276 4.550 -0.003 0.000 0.288 857 Y C 2.416 178.285 175.900 -0.051 0.000 1.146 857 Y CA 2.269 60.412 58.100 0.072 0.000 1.164 857 Y CB -0.686 37.841 38.460 0.111 0.000 0.982 857 Y HN 0.214 nan 8.280 nan 0.000 0.515 858 Q N -0.230 119.565 119.800 -0.008 0.000 2.079 858 Q HA -0.145 4.193 4.340 -0.003 0.000 0.200 858 Q C 2.311 178.213 176.000 -0.165 0.000 0.974 858 Q CA 1.737 57.483 55.803 -0.095 0.000 0.840 858 Q CB -0.176 28.589 28.738 0.046 0.000 0.898 858 Q HN 0.506 nan 8.270 nan 0.000 0.430 859 L N 0.484 121.604 121.223 -0.172 0.000 2.056 859 L HA -0.135 4.204 4.340 -0.003 0.000 0.207 859 L C 2.695 179.369 176.870 -0.326 0.000 1.078 859 L CA 1.647 56.372 54.840 -0.192 0.000 0.749 859 L CB -1.080 40.875 42.059 -0.173 0.000 0.901 859 L HN 0.407 nan 8.230 nan 0.000 0.433 860 T N -3.254 110.958 114.554 -0.570 0.000 2.867 860 T HA -0.123 4.225 4.350 -0.003 0.000 0.268 860 T C 1.944 176.524 174.700 -0.201 0.000 1.057 860 T CA 0.551 62.255 62.100 -0.660 0.000 1.136 860 T CB -0.110 68.101 68.868 -1.095 0.000 0.874 860 T HN 0.067 nan 8.240 nan 0.000 0.466 861 K N 0.745 120.978 120.400 -0.277 0.000 2.097 861 K HA 0.115 4.434 4.320 -0.003 0.000 0.205 861 K C 2.228 178.765 176.600 -0.107 0.000 1.050 861 K CA 0.732 56.858 56.287 -0.268 0.000 0.938 861 K CB -0.756 31.432 32.500 -0.519 0.000 0.718 861 K HN 0.339 nan 8.250 nan 0.000 0.442 862 L N 1.366 122.525 121.223 -0.107 0.000 2.017 862 L HA -0.107 4.231 4.340 -0.003 0.000 0.208 862 L C 2.130 179.004 176.870 0.008 0.000 1.073 862 L CA 1.393 56.213 54.840 -0.034 0.000 0.745 862 L CB -0.547 41.496 42.059 -0.025 0.000 0.894 862 L HN 0.072 nan 8.230 nan 0.000 0.432 863 L N -0.560 120.646 121.223 -0.028 0.000 2.042 863 L HA -0.259 4.079 4.340 -0.003 0.000 0.210 863 L C 2.267 179.156 176.870 0.031 0.000 1.076 863 L CA 1.556 56.372 54.840 -0.041 0.000 0.749 863 L CB -0.782 41.270 42.059 -0.012 0.000 0.893 863 L HN 0.321 nan 8.230 nan 0.000 0.432 864 D N -0.508 119.971 120.400 0.132 0.000 2.117 864 D HA -0.168 4.471 4.640 -0.003 0.000 0.197 864 D C 2.340 178.761 176.300 0.201 0.000 0.987 864 D CA 1.663 55.806 54.000 0.239 0.000 0.829 864 D CB -0.198 40.838 40.800 0.392 0.000 0.961 864 D HN 0.339 nan 8.370 nan 0.000 0.460 865 S N -0.143 115.630 115.700 0.121 0.000 2.469 865 S HA -0.105 4.364 4.470 -0.003 0.000 0.238 865 S C 2.058 176.708 174.600 0.084 0.000 0.998 865 S CA 0.615 58.874 58.200 0.098 0.000 0.957 865 S CB -0.442 62.799 63.200 0.067 0.000 0.764 865 S HN 0.090 nan 8.310 nan 0.000 0.514 866 V N 1.566 121.518 119.914 0.064 0.000 2.453 866 V HA -0.112 4.007 4.120 -0.003 0.000 0.247 866 V C 2.947 179.045 176.094 0.007 0.000 1.048 866 V CA 1.548 63.875 62.300 0.046 0.000 1.049 866 V CB -0.735 31.090 31.823 0.003 0.000 0.672 866 V HN 0.449 nan 8.190 nan 0.000 0.457 867 Q N -0.281 119.515 119.800 -0.006 0.000 2.061 867 Q HA -0.163 4.176 4.340 -0.003 0.000 0.204 867 Q C 0.314 176.340 176.000 0.044 0.000 0.984 867 Q CA 2.014 57.799 55.803 -0.031 0.000 0.846 867 Q CB -1.980 26.653 28.738 -0.175 0.000 0.902 867 Q HN 0.513 nan 8.270 nan 0.000 0.421 868 P HA -0.075 nan 4.420 nan 0.000 0.218 868 P C 1.375 178.694 177.300 0.031 0.000 1.149 868 P CA 0.980 64.133 63.100 0.089 0.000 0.817 868 P CB -0.104 31.649 31.700 0.089 0.000 0.785 869 I N -0.766 119.812 120.570 0.012 0.000 2.286 869 I HA -0.199 3.969 4.170 -0.003 0.000 0.245 869 I C 2.314 178.387 176.117 -0.074 0.000 1.104 869 I CA 1.323 62.615 61.300 -0.014 0.000 1.397 869 I CB -0.813 37.188 38.000 0.002 0.000 1.072 869 I HN -0.095 nan 8.210 nan 0.000 0.417 870 A N 0.754 123.498 122.820 -0.127 0.000 1.902 870 A HA -0.229 4.090 4.320 -0.003 0.000 0.217 870 A C 2.466 179.795 177.584 -0.424 0.000 1.181 870 A CA 1.514 53.352 52.037 -0.331 0.000 0.623 870 A CB -0.634 18.162 19.000 -0.341 0.000 0.818 870 A HN 0.320 nan 8.150 nan 0.000 0.443 871 R N -0.106 120.314 120.500 -0.134 0.000 2.096 871 R HA -0.151 4.187 4.340 -0.003 0.000 0.235 871 R C 1.927 178.259 176.300 0.055 0.000 1.127 871 R CA 1.701 57.823 56.100 0.037 0.000 0.968 871 R CB -0.259 30.094 30.300 0.089 0.000 0.861 871 R HN 0.694 nan 8.270 nan 0.000 0.440 872 E N 0.279 120.495 120.200 0.027 0.000 2.110 872 E HA -0.180 4.169 4.350 -0.003 0.000 0.193 872 E C 2.064 178.733 176.600 0.115 0.000 0.988 872 E CA 1.106 57.553 56.400 0.078 0.000 0.804 872 E CB -0.024 29.707 29.700 0.052 0.000 0.745 872 E HN 0.377 nan 8.360 nan 0.000 0.458 873 L N -0.214 121.018 121.223 0.016 0.000 2.156 873 L HA -0.140 4.199 4.340 -0.003 0.000 0.208 873 L C 2.217 179.195 176.870 0.180 0.000 1.095 873 L CA 1.036 55.908 54.840 0.053 0.000 0.770 873 L CB -0.418 41.588 42.059 -0.089 0.000 0.914 873 L HN 0.213 nan 8.230 nan 0.000 0.439 874 H N -0.642 118.490 119.070 0.103 0.000 2.321 874 H HA -0.176 4.378 4.556 -0.002 0.000 0.300 874 H C 2.393 177.847 175.328 0.210 0.000 1.087 874 H CA 1.292 57.407 56.048 0.112 0.000 1.319 874 H CB 0.160 29.931 29.762 0.016 0.000 1.379 874 H HN 0.348 nan 8.280 nan 0.000 0.501 875 Q N -0.145 119.848 119.800 0.323 0.000 2.061 875 Q HA -0.191 4.147 4.340 -0.003 0.000 0.204 875 Q C 2.093 178.307 176.000 0.357 0.000 0.984 875 Q CA 1.548 57.528 55.803 0.295 0.000 0.846 875 Q CB -0.187 28.681 28.738 0.217 0.000 0.902 875 Q HN 0.401 nan 8.270 nan 0.000 0.421 876 F N 0.862 120.939 119.950 0.212 0.000 2.102 876 F HA -0.244 4.282 4.527 -0.003 0.000 0.298 876 F C 2.603 178.555 175.800 0.253 0.000 1.105 876 F CA 1.882 60.005 58.000 0.205 0.000 1.239 876 F CB -0.463 38.636 39.000 0.165 0.000 0.991 876 F HN -0.039 nan 8.300 nan 0.000 0.474 877 T N -0.337 114.528 114.554 0.519 0.000 2.867 877 T HA -0.215 4.133 4.350 -0.003 0.000 0.268 877 T C 1.829 176.729 174.700 0.333 0.000 1.057 877 T CA 1.457 63.850 62.100 0.489 0.000 1.136 877 T CB -0.721 68.493 68.868 0.578 0.000 0.874 877 T HN 0.338 nan 8.240 nan 0.000 0.466 878 F N 2.315 122.372 119.950 0.178 0.000 2.075 878 F HA -0.074 4.451 4.527 -0.003 0.000 0.297 878 F C 2.015 177.816 175.800 0.002 0.000 1.113 878 F CA 1.871 59.916 58.000 0.075 0.000 1.218 878 F CB -0.555 38.492 39.000 0.077 0.000 0.984 878 F HN 0.139 nan 8.300 nan 0.000 0.472 879 D N 0.517 120.870 120.400 -0.078 0.000 2.149 879 D HA -0.186 4.453 4.640 -0.003 0.000 0.198 879 D C 2.272 178.423 176.300 -0.250 0.000 0.990 879 D CA 1.414 55.279 54.000 -0.225 0.000 0.839 879 D CB -0.676 40.064 40.800 -0.100 0.000 0.948 879 D HN 0.328 nan 8.370 nan 0.000 0.460 880 L N 0.704 121.821 121.223 -0.177 0.000 2.093 880 L HA -0.080 4.259 4.340 -0.003 0.000 0.208 880 L C 2.088 178.931 176.870 -0.045 0.000 1.085 880 L CA 1.139 55.962 54.840 -0.029 0.000 0.755 880 L CB -0.717 41.423 42.059 0.135 0.000 0.904 880 L HN -0.013 nan 8.230 nan 0.000 0.435 881 L N -0.633 120.389 121.223 -0.335 0.000 1.994 881 L HA -0.188 4.150 4.340 -0.003 0.000 0.208 881 L C 2.389 178.999 176.870 -0.432 0.000 1.071 881 L CA 1.738 56.084 54.840 -0.823 0.000 0.745 881 L CB -0.695 40.871 42.059 -0.821 0.000 0.892 881 L HN 0.206 nan 8.230 nan 0.000 0.431 882 I N 0.634 120.950 120.570 -0.423 0.000 2.194 882 I HA -0.299 3.870 4.170 -0.003 0.000 0.246 882 I C 2.093 178.175 176.117 -0.059 0.000 1.093 882 I CA 2.080 63.203 61.300 -0.294 0.000 1.355 882 I CB -1.335 36.411 38.000 -0.423 0.000 1.046 882 I HN 0.571 nan 8.210 nan 0.000 0.413 883 K N 0.460 120.811 120.400 -0.082 0.000 2.440 883 K HA 0.174 4.492 4.320 -0.003 0.000 0.206 883 K C 1.557 178.114 176.600 -0.071 0.000 1.025 883 K CA 0.419 56.654 56.287 -0.087 0.000 1.135 883 K CB 0.095 32.522 32.500 -0.121 0.000 0.856 883 K HN 0.158 nan 8.250 nan 0.000 0.502 884 S N 2.107 117.853 115.700 0.076 0.000 2.365 884 S HA -0.292 4.176 4.470 -0.003 0.000 0.225 884 S C 2.063 176.743 174.600 0.133 0.000 1.039 884 S CA 1.474 59.774 58.200 0.166 0.000 1.033 884 S CB -1.085 62.250 63.200 0.226 0.000 0.887 884 S HN 0.700 nan 8.310 nan 0.000 0.447 885 H N 0.241 119.327 119.070 0.027 0.000 2.489 885 H HA 0.103 4.658 4.556 -0.003 0.000 0.295 885 H C 1.749 177.095 175.328 0.030 0.000 1.082 885 H CA 1.434 57.497 56.048 0.025 0.000 1.295 885 H CB -0.615 29.148 29.762 0.002 0.000 1.380 885 H HN 0.431 nan 8.280 nan 0.000 0.548 886 M N 1.288 120.606 119.600 -0.469 0.000 2.514 886 M HA 0.036 4.514 4.480 -0.003 0.000 0.258 886 M C 1.577 177.822 176.300 -0.091 0.000 1.119 886 M CA 0.353 55.470 55.300 -0.304 0.000 1.111 886 M CB 0.349 32.708 32.600 -0.402 0.000 1.390 886 M HN 0.259 nan 8.290 nan 0.000 0.475 887 V N -5.023 114.887 119.914 -0.007 0.000 3.477 887 V HA 0.397 4.516 4.120 -0.003 0.000 0.297 887 V C 0.623 176.788 176.094 0.118 0.000 1.433 887 V CA 0.195 62.561 62.300 0.109 0.000 1.052 887 V CB -0.544 31.445 31.823 0.276 0.000 0.895 887 V HN 0.333 nan 8.190 nan 0.000 0.438 888 S N -0.705 115.039 115.700 0.074 0.000 3.586 888 S HA -0.136 4.332 4.470 -0.003 0.000 0.309 888 S C 0.214 174.838 174.600 0.040 0.000 1.195 888 S CA 0.728 58.964 58.200 0.061 0.000 0.895 888 S CB -1.951 61.281 63.200 0.053 0.000 0.983 888 S HN 0.727 nan 8.310 nan 0.000 0.563 889 V N 2.007 121.954 119.914 0.055 0.000 2.407 889 V HA 0.330 4.448 4.120 -0.003 0.000 0.278 889 V C 0.229 176.375 176.094 0.086 0.000 1.037 889 V CA -0.552 61.742 62.300 -0.009 0.000 0.900 889 V CB 1.629 33.424 31.823 -0.048 0.000 0.983 889 V HN 0.312 nan 8.190 nan 0.000 0.459 890 D N 4.493 124.889 120.400 -0.006 0.000 2.225 890 D HA 0.526 5.165 4.640 -0.003 0.000 0.248 890 D C -0.831 175.455 176.300 -0.023 0.000 1.096 890 D CA 0.065 54.097 54.000 0.054 0.000 0.863 890 D CB 1.092 41.899 40.800 0.011 0.000 1.156 890 D HN 0.314 nan 8.370 nan 0.000 0.450 891 F N 1.972 121.917 119.950 -0.008 0.000 2.449 891 F HA 0.377 4.903 4.527 -0.002 0.000 0.342 891 F C -1.841 173.950 175.800 -0.014 0.000 1.127 891 F CA -2.138 55.858 58.000 -0.008 0.000 0.975 891 F CB 1.314 40.317 39.000 0.005 0.000 1.146 891 F HN 0.151 nan 8.300 nan 0.000 0.444 892 P HA 0.086 nan 4.420 nan 0.000 0.271 892 P C 0.618 177.958 177.300 0.066 0.000 1.238 892 P CA -0.075 63.054 63.100 0.048 0.000 0.794 892 P CB 0.766 32.463 31.700 -0.005 0.000 0.959 893 E N -0.144 120.074 120.200 0.031 0.000 2.038 893 E HA -0.200 4.149 4.350 -0.003 0.000 0.195 893 E C 1.804 178.408 176.600 0.008 0.000 1.000 893 E CA 1.476 57.889 56.400 0.022 0.000 0.803 893 E CB -0.323 29.381 29.700 0.008 0.000 0.750 893 E HN 0.444 nan 8.360 nan 0.000 0.448 894 M N -0.123 119.466 119.600 -0.019 0.000 2.175 894 M HA -0.141 4.338 4.480 -0.003 0.000 0.264 894 M C 2.368 178.629 176.300 -0.066 0.000 1.063 894 M CA 1.031 56.300 55.300 -0.051 0.000 1.119 894 M CB -0.146 32.401 32.600 -0.088 0.000 1.377 894 M HN 0.174 nan 8.290 nan 0.000 0.415 895 M N 0.098 119.667 119.600 -0.051 0.000 2.067 895 M HA -0.139 4.339 4.480 -0.003 0.000 0.260 895 M C 2.550 178.921 176.300 0.117 0.000 1.069 895 M CA 1.909 57.203 55.300 -0.010 0.000 1.117 895 M CB -1.308 31.335 32.600 0.072 0.000 1.334 895 M HN 0.337 nan 8.290 nan 0.000 0.407 896 A N -0.093 122.805 122.820 0.131 0.000 1.908 896 A HA -0.227 4.091 4.320 -0.003 0.000 0.218 896 A C 2.134 179.735 177.584 0.028 0.000 1.181 896 A CA 2.127 54.195 52.037 0.052 0.000 0.627 896 A CB -0.850 18.171 19.000 0.034 0.000 0.818 896 A HN 0.630 nan 8.150 nan 0.000 0.445 897 E N -0.271 119.947 120.200 0.030 0.000 2.028 897 E HA -0.156 4.193 4.350 -0.003 0.000 0.191 897 E C 1.946 178.581 176.600 0.059 0.000 0.988 897 E CA 1.294 57.712 56.400 0.030 0.000 0.799 897 E CB -0.214 29.495 29.700 0.014 0.000 0.755 897 E HN 0.653 nan 8.360 nan 0.000 0.447 898 I N 0.860 121.467 120.570 0.061 0.000 2.315 898 I HA -0.244 3.924 4.170 -0.003 0.000 0.248 898 I C 2.299 178.550 176.117 0.223 0.000 1.117 898 I CA 0.844 62.218 61.300 0.125 0.000 1.404 898 I CB -0.103 37.941 38.000 0.073 0.000 1.071 898 I HN 0.200 nan 8.210 nan 0.000 0.419 899 I N 0.273 120.983 120.570 0.234 0.000 2.676 899 I HA -0.195 3.973 4.170 -0.003 0.000 0.259 899 I C 2.433 178.696 176.117 0.244 0.000 1.194 899 I CA 1.229 62.706 61.300 0.295 0.000 1.473 899 I CB -0.186 38.001 38.000 0.312 0.000 1.096 899 I HN 0.275 nan 8.210 nan 0.000 0.443 900 S N -0.869 114.924 115.700 0.156 0.000 2.492 900 S HA 0.090 4.559 4.470 -0.003 0.000 0.218 900 S C 1.609 176.284 174.600 0.125 0.000 1.016 900 S CA 0.102 58.390 58.200 0.147 0.000 0.916 900 S CB 0.061 63.297 63.200 0.059 0.000 0.791 900 S HN 0.182 nan 8.310 nan 0.000 0.513 901 V N 1.094 121.073 119.914 0.109 0.000 2.690 901 V HA 0.108 4.226 4.120 -0.003 0.000 0.240 901 V C 2.562 178.720 176.094 0.107 0.000 1.078 901 V CA 0.680 63.034 62.300 0.090 0.000 1.102 901 V CB -0.260 31.607 31.823 0.073 0.000 0.800 901 V HN 0.331 nan 8.190 nan 0.000 0.479 902 Q N -0.023 119.867 119.800 0.150 0.000 2.200 902 Q HA 0.066 4.404 4.340 -0.003 0.000 0.197 902 Q C 2.377 178.456 176.000 0.132 0.000 0.953 902 Q CA 1.086 57.019 55.803 0.217 0.000 0.851 902 Q CB -0.545 28.371 28.738 0.296 0.000 0.938 902 Q HN 0.485 nan 8.270 nan 0.000 0.488 903 V N 2.344 122.321 119.914 0.104 0.000 2.324 903 V HA -0.205 3.914 4.120 -0.003 0.000 0.250 903 V C -0.667 175.330 176.094 -0.162 0.000 1.060 903 V CA 2.096 64.359 62.300 -0.063 0.000 1.042 903 V CB -1.861 29.997 31.823 0.059 0.000 0.650 903 V HN 0.201 nan 8.190 nan 0.000 0.450 904 P HA -0.164 nan 4.420 nan 0.000 0.216 904 P C 1.571 178.752 177.300 -0.197 0.000 1.150 904 P CA 1.419 64.360 63.100 -0.266 0.000 0.837 904 P CB -0.103 31.501 31.700 -0.161 0.000 0.786 905 K N -0.929 119.394 120.400 -0.128 0.000 2.209 905 K HA -0.095 4.224 4.320 -0.003 0.000 0.204 905 K C 1.986 178.462 176.600 -0.206 0.000 1.048 905 K CA 1.102 57.303 56.287 -0.143 0.000 0.940 905 K CB -0.484 31.948 32.500 -0.115 0.000 0.729 905 K HN 0.240 nan 8.250 nan 0.000 0.451 906 I N 0.770 121.198 120.570 -0.236 0.000 2.277 906 I HA -0.219 3.950 4.170 -0.003 0.000 0.243 906 I C 2.116 178.125 176.117 -0.180 0.000 1.094 906 I CA 0.896 62.048 61.300 -0.247 0.000 1.393 906 I CB -0.178 37.633 38.000 -0.315 0.000 1.078 906 I HN 0.065 nan 8.210 nan 0.000 0.417 907 L N 0.599 121.701 121.223 -0.200 0.000 2.131 907 L HA -0.171 4.167 4.340 -0.003 0.000 0.210 907 L C 2.483 179.264 176.870 -0.147 0.000 1.092 907 L CA 1.552 56.289 54.840 -0.172 0.000 0.759 907 L CB -0.633 41.259 42.059 -0.279 0.000 0.903 907 L HN 0.362 nan 8.230 nan 0.000 0.435 908 S N -0.964 114.641 115.700 -0.159 0.000 2.603 908 S HA 0.170 4.638 4.470 -0.003 0.000 0.220 908 S C 1.525 176.069 174.600 -0.094 0.000 0.967 908 S CA 0.331 58.460 58.200 -0.118 0.000 0.920 908 S CB 0.392 63.523 63.200 -0.115 0.000 0.773 908 S HN 0.554 nan 8.310 nan 0.000 0.529 909 G N 1.611 110.351 108.800 -0.100 0.000 2.176 909 G HA2 -0.307 3.652 3.960 -0.003 0.000 0.253 909 G HA3 -0.307 3.652 3.960 -0.003 0.000 0.253 909 G C 0.791 175.630 174.900 -0.100 0.000 0.979 909 G CA 0.484 45.533 45.100 -0.085 0.000 0.641 909 G HN 0.558 nan 8.290 nan 0.000 0.530 910 K N -0.698 119.629 120.400 -0.123 0.000 2.155 910 K HA 0.289 4.607 4.320 -0.003 0.000 0.203 910 K C 0.789 177.278 176.600 -0.185 0.000 1.052 910 K CA 1.186 57.395 56.287 -0.130 0.000 0.948 910 K CB 0.424 32.852 32.500 -0.120 0.000 0.728 910 K HN 0.314 nan 8.250 nan 0.000 0.448 911 V N 2.079 121.844 119.914 -0.250 0.000 2.448 911 V HA 0.256 4.375 4.120 -0.003 0.000 0.295 911 V C -0.581 175.360 176.094 -0.255 0.000 1.025 911 V CA -0.828 61.255 62.300 -0.363 0.000 0.859 911 V CB 1.631 33.041 31.823 -0.688 0.000 0.988 911 V HN 0.090 nan 8.190 nan 0.000 0.431 912 K N 4.826 125.105 120.400 -0.201 0.000 2.435 912 K HA 0.616 4.934 4.320 -0.003 0.000 0.251 912 K C -2.915 173.612 176.600 -0.123 0.000 0.954 912 K CA -1.959 54.255 56.287 -0.121 0.000 0.820 912 K CB 2.672 35.135 32.500 -0.062 0.000 1.292 912 K HN 0.320 nan 8.250 nan 0.000 0.436 913 P HA 0.208 nan 4.420 nan 0.000 0.274 913 P C -0.739 176.412 177.300 -0.249 0.000 1.231 913 P CA -0.241 62.711 63.100 -0.247 0.000 0.790 913 P CB 0.540 31.971 31.700 -0.448 0.000 0.951 914 I N 2.720 123.136 120.570 -0.256 0.000 2.307 914 I HA 0.245 4.413 4.170 -0.003 0.000 0.289 914 I C -0.265 175.672 176.117 -0.299 0.000 1.021 914 I CA -0.478 60.708 61.300 -0.190 0.000 1.224 914 I CB 0.208 38.128 38.000 -0.133 0.000 1.376 914 I HN 0.303 nan 8.210 nan 0.000 0.470 915 Y N 5.003 125.238 120.300 -0.109 0.000 2.334 915 Y HA 0.269 4.817 4.550 -0.003 0.000 0.328 915 Y C 0.679 176.496 175.900 -0.139 0.000 1.130 915 Y CA -0.294 57.767 58.100 -0.065 0.000 1.163 915 Y CB 1.269 39.737 38.460 0.014 0.000 1.207 915 Y HN 0.425 nan 8.280 nan 0.000 0.471 916 F N -0.069 119.954 119.950 0.122 0.000 2.098 916 F HA -0.070 4.456 4.527 -0.003 0.000 0.294 916 F C 0.854 176.538 175.800 -0.194 0.000 1.107 916 F CA 1.104 59.057 58.000 -0.077 0.000 1.234 916 F CB -0.121 38.763 39.000 -0.195 0.000 1.002 916 F HN 0.526 nan 8.300 nan 0.000 0.472 917 H N -1.678 117.566 119.070 0.290 0.000 2.517 917 H HA 0.391 4.946 4.556 -0.003 0.000 0.346 917 H C 0.207 175.585 175.328 0.082 0.000 1.222 917 H CA -0.627 55.520 56.048 0.165 0.000 1.314 917 H CB 0.646 30.473 29.762 0.109 0.000 1.609 917 H HN -0.186 nan 8.280 nan 0.000 0.571 918 T N 0.000 114.649 114.554 0.159 0.000 3.816 918 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 918 T CA 0.000 62.119 62.100 0.032 0.000 1.349 918 T CB 0.000 68.892 68.868 0.040 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658