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 1zy5_1_B DATA FIRST_RESID 592 DATA SEQUENCE SLRYASDFEE IAVLGQGAFG QVVKARNALD SRYYAIKKIR HTEEKLSTIL DATA SEQUENCE SEVMLLASLN HQYVVRYYAA WLEXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXRRNF VXXXXXXXKK STLFIQMEYC DATA SEQUENCE ENGTLYDLIH SENLNQQRDE YWRLFRQILE ALSYIHSQGI IHRDLKPMNI DATA SEQUENCE FIDESRNVKI GDFGLXXXXX XXXXXXXXXX XXXXXXXXXX XXXXGTAMYV DATA SEQUENCE ATEVLXXXXH YNEKIDMYSL GIIFFEMIYP FSTGMERVNI LKKLRSVSIE DATA SEQUENCE FPPDFDDNKM KVEKKIIRLL IDHDPNKRPG ARTLLNSGWL PV 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 592 S HA 0.000 nan 4.470 nan 0.000 0.327 592 S C 0.000 174.607 174.600 0.011 0.000 1.055 592 S CA 0.000 58.205 58.200 0.008 0.000 1.107 592 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 593 L N 0.927 122.167 121.223 0.029 0.000 2.271 593 L HA 0.630 4.970 4.340 -0.001 0.000 0.265 593 L C 1.970 178.815 176.870 -0.042 0.000 1.013 593 L CA -1.194 53.654 54.840 0.012 0.000 0.820 593 L CB 1.010 43.118 42.059 0.081 0.000 1.352 593 L HN 0.942 nan 8.230 nan 0.000 0.443 594 R N -0.274 120.143 120.500 -0.139 0.000 2.112 594 R HA -0.279 4.061 4.340 -0.001 0.000 0.242 594 R C 2.058 178.315 176.300 -0.072 0.000 1.137 594 R CA 2.308 58.242 56.100 -0.278 0.000 0.944 594 R CB -0.398 29.421 30.300 -0.802 0.000 0.857 594 R HN 0.605 nan 8.270 nan 0.000 0.435 595 Y N 0.376 120.620 120.300 -0.093 0.000 2.114 595 Y HA -0.169 4.380 4.550 -0.001 0.000 0.284 595 Y C 2.145 178.132 175.900 0.145 0.000 1.143 595 Y CA 1.584 59.715 58.100 0.052 0.000 1.135 595 Y CB -0.707 37.514 38.460 -0.399 0.000 0.980 595 Y HN 0.227 nan 8.280 nan 0.000 0.499 596 A N -1.106 121.701 122.820 -0.020 0.000 1.972 596 A HA -0.150 4.169 4.320 -0.001 0.000 0.219 596 A C 2.383 179.909 177.584 -0.095 0.000 1.169 596 A CA 2.009 54.000 52.037 -0.077 0.000 0.635 596 A CB -0.937 18.081 19.000 0.029 0.000 0.810 596 A HN 0.499 nan 8.150 nan 0.000 0.446 597 S N -0.034 115.618 115.700 -0.081 0.000 2.362 597 S HA -0.070 4.399 4.470 -0.001 0.000 0.221 597 S C 1.248 175.750 174.600 -0.163 0.000 1.032 597 S CA 1.229 59.364 58.200 -0.109 0.000 0.973 597 S CB -0.254 62.880 63.200 -0.109 0.000 0.849 597 S HN 0.591 nan 8.310 nan 0.000 0.465 598 D N -0.180 120.101 120.400 -0.198 0.000 2.354 598 D HA 0.268 4.908 4.640 -0.001 0.000 0.209 598 D C -0.425 175.480 176.300 -0.659 0.000 1.015 598 D CA 0.348 54.097 54.000 -0.418 0.000 0.867 598 D CB 0.160 40.638 40.800 -0.538 0.000 0.933 598 D HN 0.258 nan 8.370 nan 0.000 0.520 599 F N 0.322 120.124 119.950 -0.248 0.000 2.546 599 F HA 0.338 4.865 4.527 -0.000 0.000 0.320 599 F C 0.385 176.022 175.800 -0.272 0.000 1.076 599 F CA -1.112 56.737 58.000 -0.252 0.000 0.928 599 F CB 1.986 40.790 39.000 -0.327 0.000 1.189 599 F HN -0.395 nan 8.300 nan 0.000 0.465 600 E N 2.520 122.744 120.200 0.040 0.000 2.346 600 E HA 0.171 4.520 4.350 -0.001 0.000 0.239 600 E C -0.969 175.698 176.600 0.111 0.000 0.943 600 E CA -0.512 55.901 56.400 0.021 0.000 0.751 600 E CB 0.692 30.393 29.700 0.003 0.000 1.241 600 E HN 0.747 nan 8.360 nan 0.000 0.423 601 E N 4.915 125.185 120.200 0.117 0.000 2.344 601 E HA 0.018 4.368 4.350 -0.001 0.000 0.270 601 E C 0.356 177.048 176.600 0.153 0.000 1.021 601 E CA -0.445 56.078 56.400 0.206 0.000 0.887 601 E CB 0.828 30.712 29.700 0.308 0.000 0.997 601 E HN 0.370 nan 8.360 nan 0.000 0.429 602 I N 1.850 122.508 120.570 0.146 0.000 2.594 602 I HA 0.205 4.375 4.170 -0.001 0.000 0.237 602 I C 1.005 177.164 176.117 0.072 0.000 1.071 602 I CA 0.554 61.913 61.300 0.098 0.000 1.427 602 I CB -1.504 36.538 38.000 0.070 0.000 1.218 602 I HN 0.702 nan 8.210 nan 0.000 0.444 603 A N 0.418 123.274 122.820 0.059 0.000 2.454 603 A HA 0.636 4.955 4.320 -0.001 0.000 0.302 603 A C -0.891 176.731 177.584 0.063 0.000 1.079 603 A CA -0.379 51.690 52.037 0.054 0.000 0.731 603 A CB 1.695 20.716 19.000 0.036 0.000 1.299 603 A HN -0.071 nan 8.150 nan 0.000 0.413 604 V N 3.784 123.730 119.914 0.053 0.000 2.313 604 V HA 0.054 4.174 4.120 -0.001 0.000 0.252 604 V C 1.371 177.490 176.094 0.041 0.000 1.112 604 V CA 0.197 62.523 62.300 0.043 0.000 0.984 604 V CB -0.554 31.285 31.823 0.027 0.000 1.157 604 V HN 0.843 nan 8.190 nan 0.000 0.493 605 L N 3.352 124.611 121.223 0.060 0.000 2.081 605 L HA 0.021 4.361 4.340 -0.001 0.000 0.212 605 L C 1.278 178.175 176.870 0.044 0.000 1.080 605 L CA 1.737 56.620 54.840 0.073 0.000 0.754 605 L CB -0.284 41.846 42.059 0.118 0.000 0.893 605 L HN 0.737 nan 8.230 nan 0.000 0.433 606 G N -2.116 106.698 108.800 0.024 0.000 2.660 606 G HA2 0.551 4.511 3.960 -0.001 0.000 0.290 606 G HA3 0.551 4.511 3.960 -0.001 0.000 0.290 606 G C -1.788 173.090 174.900 -0.038 0.000 1.432 606 G CA -0.408 44.689 45.100 -0.004 0.000 0.807 606 G HN -0.174 nan 8.290 nan 0.000 0.485 607 Q N -1.130 118.629 119.800 -0.069 0.000 2.421 607 Q HA 0.698 5.038 4.340 -0.001 0.000 0.280 607 Q C -0.503 175.385 176.000 -0.186 0.000 1.085 607 Q CA -0.657 55.078 55.803 -0.114 0.000 0.807 607 Q CB 2.651 31.336 28.738 -0.088 0.000 1.405 607 Q HN 1.018 nan 8.270 nan 0.000 0.419 608 G N -0.695 107.930 108.800 -0.293 0.000 2.766 608 G HA2 0.586 4.546 3.960 -0.001 0.000 0.288 608 G HA3 0.586 4.546 3.960 -0.001 0.000 0.288 608 G C -0.316 174.313 174.900 -0.451 0.000 1.408 608 G CA 0.031 44.831 45.100 -0.501 0.000 0.852 608 G HN 0.524 nan 8.290 nan 0.000 0.487 609 A N -0.855 121.672 122.820 -0.489 0.000 2.081 609 A HA 0.327 4.647 4.320 -0.001 0.000 0.214 609 A C 1.577 179.082 177.584 -0.130 0.000 1.158 609 A CA 1.493 53.399 52.037 -0.218 0.000 0.724 609 A CB -0.439 18.517 19.000 -0.073 0.000 0.826 609 A HN 1.005 nan 8.150 nan 0.000 0.463 610 F N -2.741 117.209 119.950 -0.000 0.000 2.721 610 F HA 0.590 5.116 4.527 -0.001 0.000 0.301 610 F C 0.782 176.566 175.800 -0.027 0.000 1.096 610 F CA -0.302 57.709 58.000 0.017 0.000 1.308 610 F CB -0.305 38.722 39.000 0.045 0.000 1.086 610 F HN 0.251 nan 8.300 nan 0.000 0.587 611 G N 0.455 109.150 108.800 -0.176 0.000 2.392 611 G HA2 0.473 4.433 3.960 -0.001 0.000 0.260 611 G HA3 0.473 4.433 3.960 -0.001 0.000 0.260 611 G C -1.985 172.793 174.900 -0.203 0.000 1.226 611 G CA -0.251 44.781 45.100 -0.113 0.000 0.913 611 G HN 0.525 nan 8.290 nan 0.000 0.483 612 Q N -2.192 117.518 119.800 -0.150 0.000 2.782 612 Q HA 0.703 5.043 4.340 -0.001 0.000 0.308 612 Q C -2.114 173.833 176.000 -0.088 0.000 0.883 612 Q CA -0.998 54.730 55.803 -0.126 0.000 0.755 612 Q CB 1.961 30.635 28.738 -0.107 0.000 1.454 612 Q HN 0.960 nan 8.270 nan 0.000 0.452 613 V N 1.241 121.127 119.914 -0.046 0.000 2.623 613 V HA 0.655 4.775 4.120 -0.001 0.000 0.304 613 V C -0.390 175.717 176.094 0.021 0.000 1.054 613 V CA -0.448 61.846 62.300 -0.010 0.000 0.882 613 V CB 1.556 33.401 31.823 0.035 0.000 1.002 613 V HN 0.708 nan 8.190 nan 0.000 0.424 614 V N 1.735 121.669 119.914 0.034 0.000 3.074 614 V HA 0.737 4.857 4.120 -0.001 0.000 0.314 614 V C -0.575 175.585 176.094 0.109 0.000 1.117 614 V CA -1.110 61.236 62.300 0.077 0.000 1.014 614 V CB 2.065 33.949 31.823 0.100 0.000 1.057 614 V HN 0.850 nan 8.190 nan 0.000 0.438 615 K N 1.643 122.099 120.400 0.094 0.000 2.213 615 K HA 0.840 5.160 4.320 -0.001 0.000 0.270 615 K C -0.596 176.071 176.600 0.112 0.000 1.002 615 K CA -0.100 56.197 56.287 0.017 0.000 0.868 615 K CB 1.426 33.841 32.500 -0.142 0.000 1.093 615 K HN 1.350 nan 8.250 nan 0.000 0.454 616 A N 4.063 127.009 122.820 0.211 0.000 2.515 616 A HA 0.452 4.772 4.320 -0.001 0.000 0.298 616 A C -1.373 176.486 177.584 0.459 0.000 1.059 616 A CA -0.924 51.331 52.037 0.363 0.000 0.698 616 A CB 1.457 20.738 19.000 0.468 0.000 1.289 616 A HN 0.834 nan 8.150 nan 0.000 0.404 617 R N 1.810 122.512 120.500 0.337 0.000 2.229 617 R HA 0.248 4.588 4.340 -0.001 0.000 0.328 617 R C -0.685 175.645 176.300 0.049 0.000 1.009 617 R CA -0.382 55.768 56.100 0.083 0.000 0.864 617 R CB 0.464 30.675 30.300 -0.150 0.000 1.085 617 R HN 0.823 nan 8.270 nan 0.000 0.453 618 N N 2.779 121.482 118.700 0.005 0.000 2.470 618 N HA 0.062 4.802 4.740 -0.001 0.000 0.268 618 N C 0.879 176.194 175.510 -0.326 0.000 1.136 618 N CA 0.328 53.150 53.050 -0.379 0.000 0.961 618 N CB 1.557 39.922 38.487 -0.204 0.000 1.067 618 N HN 0.656 nan 8.380 nan 0.000 0.468 619 A N 4.166 126.742 122.820 -0.408 0.000 1.902 619 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 619 A C 1.909 179.362 177.584 -0.219 0.000 1.181 619 A CA 1.196 53.072 52.037 -0.270 0.000 0.623 619 A CB -0.741 18.102 19.000 -0.260 0.000 0.818 619 A HN 0.773 nan 8.150 nan 0.000 0.443 620 L N -0.199 120.877 121.223 -0.244 0.000 2.017 620 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 620 L C 1.752 178.542 176.870 -0.133 0.000 1.073 620 L CA 1.746 56.480 54.840 -0.177 0.000 0.745 620 L CB -0.658 41.290 42.059 -0.185 0.000 0.894 620 L HN 0.606 nan 8.230 nan 0.000 0.432 621 D N -2.607 117.720 120.400 -0.123 0.000 2.431 621 D HA 0.027 4.666 4.640 -0.001 0.000 0.213 621 D C 0.847 177.083 176.300 -0.106 0.000 1.130 621 D CA 0.434 54.383 54.000 -0.085 0.000 0.834 621 D CB 0.399 41.177 40.800 -0.037 0.000 0.985 621 D HN 0.093 nan 8.370 nan 0.000 0.504 622 S N -0.889 114.724 115.700 -0.146 0.000 3.143 622 S HA -0.292 4.178 4.470 -0.001 0.000 0.291 622 S C 0.629 175.052 174.600 -0.295 0.000 1.294 622 S CA 0.857 58.933 58.200 -0.206 0.000 1.115 622 S CB -1.559 61.537 63.200 -0.174 0.000 1.318 622 S HN 0.553 nan 8.310 nan 0.000 0.685 623 R N -0.316 120.058 120.500 -0.209 0.000 2.577 623 R HA 0.538 4.877 4.340 -0.001 0.000 0.269 623 R C -0.120 175.963 176.300 -0.361 0.000 1.084 623 R CA -0.246 55.674 56.100 -0.299 0.000 1.163 623 R CB 0.401 30.533 30.300 -0.280 0.000 1.100 623 R HN 0.292 nan 8.270 nan 0.000 0.547 624 Y N 0.159 120.266 120.300 -0.322 0.000 2.376 624 Y HA 0.328 4.878 4.550 -0.000 0.000 0.325 624 Y C -0.373 175.222 175.900 -0.508 0.000 1.199 624 Y CA -0.235 57.677 58.100 -0.312 0.000 1.206 624 Y CB 1.121 39.331 38.460 -0.417 0.000 1.229 624 Y HN 0.395 nan 8.280 nan 0.000 0.480 625 Y N -0.383 120.029 120.300 0.187 0.000 2.597 625 Y HA 0.621 5.171 4.550 -0.001 0.000 0.340 625 Y C -0.701 175.299 175.900 0.167 0.000 1.097 625 Y CA -1.590 56.652 58.100 0.237 0.000 1.037 625 Y CB 1.671 40.310 38.460 0.298 0.000 1.305 625 Y HN 0.565 nan 8.280 nan 0.000 0.463 626 A N 2.943 125.999 122.820 0.393 0.000 2.260 626 A HA 0.725 5.045 4.320 -0.001 0.000 0.314 626 A C -1.140 176.530 177.584 0.143 0.000 1.257 626 A CA -0.438 51.754 52.037 0.259 0.000 0.871 626 A CB -0.063 19.073 19.000 0.227 0.000 1.166 626 A HN 0.490 nan 8.150 nan 0.000 0.522 627 I N 2.290 122.906 120.570 0.077 0.000 2.354 627 I HA 0.367 4.536 4.170 -0.001 0.000 0.292 627 I C 0.238 176.298 176.117 -0.094 0.000 0.989 627 I CA -0.361 60.912 61.300 -0.045 0.000 1.188 627 I CB 1.461 39.406 38.000 -0.092 0.000 1.342 627 I HN 0.734 nan 8.210 nan 0.000 0.457 628 K N 6.696 127.009 120.400 -0.145 0.000 2.206 628 K HA 0.500 4.820 4.320 -0.001 0.000 0.264 628 K C -0.876 175.549 176.600 -0.291 0.000 0.967 628 K CA -0.614 55.587 56.287 -0.144 0.000 0.844 628 K CB 1.335 33.798 32.500 -0.061 0.000 1.099 628 K HN 0.516 nan 8.250 nan 0.000 0.441 629 K N 4.804 125.007 120.400 -0.329 0.000 2.292 629 K HA 0.463 4.782 4.320 -0.001 0.000 0.257 629 K C -0.754 175.663 176.600 -0.305 0.000 0.940 629 K CA -0.631 55.329 56.287 -0.544 0.000 0.811 629 K CB 1.737 33.834 32.500 -0.672 0.000 1.120 629 K HN 0.477 nan 8.250 nan 0.000 0.428 630 I N 2.851 123.244 120.570 -0.296 0.000 2.476 630 I HA 0.299 4.468 4.170 -0.001 0.000 0.281 630 I C -0.497 175.559 176.117 -0.102 0.000 1.040 630 I CA -0.650 60.596 61.300 -0.089 0.000 1.094 630 I CB 1.625 39.606 38.000 -0.032 0.000 1.219 630 I HN 0.447 nan 8.210 nan 0.000 0.450 631 R N 5.804 126.275 120.500 -0.048 0.000 2.346 631 R HA 0.606 4.946 4.340 -0.001 0.000 0.311 631 R C -0.921 175.417 176.300 0.064 0.000 0.983 631 R CA -0.144 55.933 56.100 -0.038 0.000 0.880 631 R CB 0.905 31.155 30.300 -0.084 0.000 1.100 631 R HN 0.641 nan 8.270 nan 0.000 0.453 632 H N 0.143 119.190 119.070 -0.038 0.000 2.829 632 H HA 0.050 4.606 4.556 -0.001 0.000 0.261 632 H C -1.156 174.156 175.328 -0.027 0.000 1.464 632 H CA 0.043 56.077 56.048 -0.024 0.000 1.132 632 H CB 1.174 30.923 29.762 -0.022 0.000 1.800 632 H HN 0.738 nan 8.280 nan 0.000 0.548 633 T N -0.617 114.117 114.554 0.300 0.000 2.913 633 T HA 0.142 4.492 4.350 -0.001 0.000 0.297 633 T C 1.084 175.835 174.700 0.085 0.000 1.029 633 T CA -0.131 62.053 62.100 0.139 0.000 1.104 633 T CB 0.841 69.791 68.868 0.137 0.000 0.964 633 T HN 0.553 nan 8.240 nan 0.000 0.532 634 E N 0.494 120.721 120.200 0.046 0.000 2.209 634 E HA -0.188 4.162 4.350 -0.001 0.000 0.196 634 E C 1.938 178.544 176.600 0.010 0.000 0.993 634 E CA 1.019 57.435 56.400 0.026 0.000 0.819 634 E CB 0.059 29.774 29.700 0.025 0.000 0.745 634 E HN 0.827 nan 8.360 nan 0.000 0.477 635 E N 0.887 121.094 120.200 0.011 0.000 2.107 635 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 635 E C 1.556 178.135 176.600 -0.036 0.000 0.982 635 E CA 0.860 57.255 56.400 -0.008 0.000 0.809 635 E CB 0.195 29.893 29.700 -0.003 0.000 0.756 635 E HN 0.139 nan 8.360 nan 0.000 0.459 636 K N -0.005 120.366 120.400 -0.048 0.000 2.365 636 K HA 0.044 4.364 4.320 -0.001 0.000 0.197 636 K C 2.087 178.605 176.600 -0.136 0.000 1.042 636 K CA 0.186 56.390 56.287 -0.138 0.000 0.987 636 K CB 0.266 32.585 32.500 -0.301 0.000 0.779 636 K HN 0.171 nan 8.250 nan 0.000 0.484 637 L N 0.792 121.974 121.223 -0.069 0.000 2.307 637 L HA -0.066 4.273 4.340 -0.001 0.000 0.211 637 L C 2.352 179.191 176.870 -0.052 0.000 1.099 637 L CA 0.697 55.502 54.840 -0.058 0.000 0.816 637 L CB -0.228 41.818 42.059 -0.021 0.000 0.952 637 L HN 0.173 nan 8.230 nan 0.000 0.455 638 S N -1.225 114.451 115.700 -0.041 0.000 2.474 638 S HA -0.139 4.331 4.470 -0.001 0.000 0.235 638 S C 1.903 176.474 174.600 -0.048 0.000 0.997 638 S CA 1.171 59.351 58.200 -0.033 0.000 0.949 638 S CB -0.713 62.474 63.200 -0.022 0.000 0.766 638 S HN 0.547 nan 8.310 nan 0.000 0.517 639 T N 0.526 115.039 114.554 -0.068 0.000 3.055 639 T HA 0.182 4.531 4.350 -0.001 0.000 0.265 639 T C 1.577 176.229 174.700 -0.081 0.000 1.111 639 T CA 0.670 62.724 62.100 -0.078 0.000 1.118 639 T CB -0.756 68.053 68.868 -0.098 0.000 0.909 639 T HN 0.793 nan 8.240 nan 0.000 0.501 640 I N -2.512 118.009 120.570 -0.081 0.000 4.154 640 I HA 0.392 4.561 4.170 -0.001 0.000 0.334 640 I C 1.780 177.858 176.117 -0.064 0.000 1.371 640 I CA -0.400 60.852 61.300 -0.080 0.000 1.110 640 I CB -0.216 37.726 38.000 -0.097 0.000 1.085 640 I HN 0.020 nan 8.210 nan 0.000 0.398 641 L N 0.729 121.922 121.223 -0.049 0.000 2.042 641 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 641 L C 2.806 179.655 176.870 -0.035 0.000 1.076 641 L CA 1.851 56.672 54.840 -0.032 0.000 0.749 641 L CB -0.723 41.326 42.059 -0.016 0.000 0.893 641 L HN 0.417 nan 8.230 nan 0.000 0.432 642 S N -0.298 115.378 115.700 -0.040 0.000 2.370 642 S HA -0.280 4.190 4.470 -0.001 0.000 0.226 642 S C 1.953 176.516 174.600 -0.062 0.000 1.033 642 S CA 1.958 60.132 58.200 -0.043 0.000 1.011 642 S CB -0.117 63.056 63.200 -0.043 0.000 0.852 642 S HN 0.489 nan 8.310 nan 0.000 0.457 643 E N -0.140 120.015 120.200 -0.075 0.000 2.106 643 E HA -0.092 4.258 4.350 -0.001 0.000 0.192 643 E C 1.909 178.425 176.600 -0.141 0.000 0.984 643 E CA 1.298 57.634 56.400 -0.106 0.000 0.806 643 E CB -0.071 29.569 29.700 -0.099 0.000 0.750 643 E HN 0.412 nan 8.360 nan 0.000 0.458 644 V N 1.153 121.005 119.914 -0.102 0.000 2.407 644 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 644 V C 2.440 178.492 176.094 -0.070 0.000 1.055 644 V CA 1.508 63.756 62.300 -0.087 0.000 1.049 644 V CB -0.400 31.407 31.823 -0.026 0.000 0.662 644 V HN 0.435 nan 8.190 nan 0.000 0.455 645 M N -0.865 118.707 119.600 -0.047 0.000 2.229 645 M HA -0.080 4.400 4.480 -0.001 0.000 0.264 645 M C 2.168 178.436 176.300 -0.054 0.000 1.063 645 M CA 1.721 57.007 55.300 -0.025 0.000 1.114 645 M CB -0.920 31.673 32.600 -0.011 0.000 1.387 645 M HN 0.310 nan 8.290 nan 0.000 0.420 646 L N -0.495 120.671 121.223 -0.095 0.000 2.072 646 L HA -0.167 4.173 4.340 -0.001 0.000 0.205 646 L C 2.399 179.162 176.870 -0.177 0.000 1.079 646 L CA 0.739 55.508 54.840 -0.117 0.000 0.752 646 L CB -0.556 41.426 42.059 -0.127 0.000 0.906 646 L HN 0.242 nan 8.230 nan 0.000 0.436 647 L N -0.212 120.842 121.223 -0.282 0.000 2.083 647 L HA -0.184 4.156 4.340 -0.001 0.000 0.209 647 L C 2.671 179.390 176.870 -0.252 0.000 1.083 647 L CA 1.120 55.674 54.840 -0.476 0.000 0.752 647 L CB -0.637 40.892 42.059 -0.884 0.000 0.899 647 L HN 0.246 nan 8.230 nan 0.000 0.433 648 A N -0.485 122.279 122.820 -0.093 0.000 2.216 648 A HA -0.120 4.199 4.320 -0.001 0.000 0.214 648 A C 2.371 179.971 177.584 0.026 0.000 1.160 648 A CA 1.368 53.425 52.037 0.033 0.000 0.725 648 A CB -0.414 18.637 19.000 0.084 0.000 0.784 648 A HN 0.524 nan 8.150 nan 0.000 0.472 649 S N -0.640 115.055 115.700 -0.008 0.000 2.501 649 S HA 0.238 4.708 4.470 -0.001 0.000 0.220 649 S C 0.624 175.259 174.600 0.059 0.000 0.997 649 S CA -0.330 57.882 58.200 0.021 0.000 0.919 649 S CB -0.524 62.675 63.200 -0.003 0.000 0.778 649 S HN 0.383 nan 8.310 nan 0.000 0.523 650 L N 2.208 123.465 121.223 0.057 0.000 2.417 650 L HA 0.399 4.738 4.340 -0.001 0.000 0.268 650 L C 0.460 177.424 176.870 0.157 0.000 1.158 650 L CA -0.134 54.819 54.840 0.188 0.000 0.819 650 L CB 0.214 42.401 42.059 0.214 0.000 1.112 650 L HN 0.347 nan 8.230 nan 0.000 0.458 651 N N 0.566 119.370 118.700 0.173 0.000 2.716 651 N HA 0.171 4.911 4.740 -0.001 0.000 0.245 651 N C -1.217 174.259 175.510 -0.057 0.000 1.495 651 N CA -0.469 52.616 53.050 0.058 0.000 0.759 651 N CB 0.407 38.922 38.487 0.046 0.000 1.261 651 N HN 0.663 nan 8.380 nan 0.000 0.515 652 H N 0.737 119.697 119.070 -0.182 0.000 2.469 652 H HA 0.124 4.680 4.556 -0.000 0.000 0.342 652 H C 1.371 176.569 175.328 -0.216 0.000 1.115 652 H CA -0.368 55.455 56.048 -0.375 0.000 1.204 652 H CB 1.524 30.933 29.762 -0.588 0.000 1.492 652 H HN 0.397 nan 8.280 nan 0.000 0.499 653 Q N 2.939 122.336 119.800 -0.672 0.000 2.248 653 Q HA -0.208 4.132 4.340 -0.001 0.000 0.208 653 Q C -0.029 175.850 176.000 -0.201 0.000 0.984 653 Q CA 1.681 57.194 55.803 -0.484 0.000 0.875 653 Q CB -0.093 28.194 28.738 -0.751 0.000 0.910 653 Q HN 0.757 nan 8.270 nan 0.000 0.433 654 Y N 0.302 120.715 120.300 0.188 0.000 2.681 654 Y HA 0.446 4.996 4.550 -0.001 0.000 0.267 654 Y C -0.395 175.657 175.900 0.253 0.000 1.166 654 Y CA -1.111 57.131 58.100 0.236 0.000 1.209 654 Y CB 1.342 39.944 38.460 0.237 0.000 1.161 654 Y HN -0.114 nan 8.280 nan 0.000 0.534 655 V N 0.721 120.859 119.914 0.373 0.000 2.638 655 V HA 0.223 4.343 4.120 -0.001 0.000 0.306 655 V C -0.063 176.219 176.094 0.313 0.000 1.052 655 V CA -1.332 61.191 62.300 0.371 0.000 0.885 655 V CB 2.209 34.269 31.823 0.396 0.000 0.999 655 V HN -0.150 nan 8.190 nan 0.000 0.424 656 V N 5.399 125.533 119.914 0.366 0.000 2.599 656 V HA 0.127 4.247 4.120 -0.001 0.000 0.300 656 V C 0.914 177.163 176.094 0.259 0.000 1.034 656 V CA 0.003 62.464 62.300 0.269 0.000 1.115 656 V CB 0.220 32.211 31.823 0.280 0.000 0.934 656 V HN 0.757 nan 8.190 nan 0.000 0.485 657 R N 3.706 124.228 120.500 0.037 0.000 2.491 657 R HA 0.247 4.586 4.340 -0.001 0.000 0.283 657 R C -1.286 174.861 176.300 -0.254 0.000 1.072 657 R CA -0.314 55.688 56.100 -0.162 0.000 1.048 657 R CB 0.499 30.473 30.300 -0.545 0.000 0.983 657 R HN 0.553 nan 8.270 nan 0.000 0.450 658 Y N 2.699 122.819 120.300 -0.300 0.000 2.491 658 Y HA 0.134 4.683 4.550 -0.001 0.000 0.334 658 Y C 0.441 176.250 175.900 -0.152 0.000 0.969 658 Y CA -0.629 57.371 58.100 -0.165 0.000 1.241 658 Y CB 0.398 38.788 38.460 -0.116 0.000 1.105 658 Y HN 0.577 nan 8.280 nan 0.000 0.503 659 Y N 1.565 121.944 120.300 0.132 0.000 2.206 659 Y HA 0.258 4.808 4.550 -0.001 0.000 0.292 659 Y C 1.285 177.263 175.900 0.130 0.000 1.123 659 Y CA 0.745 58.919 58.100 0.122 0.000 1.142 659 Y CB 0.322 38.830 38.460 0.081 0.000 1.006 659 Y HN 0.491 nan 8.280 nan 0.000 0.518 660 A N -0.810 122.198 122.820 0.314 0.000 2.612 660 A HA 0.838 5.157 4.320 -0.001 0.000 0.293 660 A C -1.647 176.123 177.584 0.310 0.000 1.075 660 A CA -0.203 52.021 52.037 0.311 0.000 0.680 660 A CB 0.763 19.973 19.000 0.349 0.000 1.279 660 A HN 0.180 nan 8.150 nan 0.000 0.411 661 A N -0.147 122.866 122.820 0.323 0.000 2.515 661 A HA 0.934 5.254 4.320 -0.001 0.000 0.298 661 A C -1.193 176.612 177.584 0.368 0.000 1.059 661 A CA -0.054 52.094 52.037 0.185 0.000 0.698 661 A CB 0.815 19.865 19.000 0.084 0.000 1.289 661 A HN 2.218 nan 8.150 nan 0.000 0.404 662 W N 0.308 121.684 121.300 0.127 0.000 3.074 662 W HA 0.687 5.347 4.660 -0.000 0.000 0.332 662 W C -2.434 174.189 176.519 0.173 0.000 1.253 662 W CA -0.985 56.431 57.345 0.119 0.000 1.180 662 W CB 1.018 30.531 29.460 0.089 0.000 1.445 662 W HN 0.672 nan 8.180 nan 0.000 0.573 663 L N 2.692 124.110 121.223 0.325 0.000 2.319 663 L HA 0.516 4.856 4.340 -0.001 0.000 0.281 663 L C -0.233 176.826 176.870 0.315 0.000 1.005 663 L CA -0.373 54.604 54.840 0.227 0.000 0.828 663 L CB 1.147 43.291 42.059 0.141 0.000 1.227 663 L HN 0.633 nan 8.230 nan 0.000 0.415 769 R N 2.340 122.865 120.500 0.043 0.000 2.494 769 R HA 0.096 4.436 4.340 -0.001 0.000 0.284 769 R C 0.333 176.578 176.300 -0.091 0.000 1.525 769 R CA -0.502 55.588 56.100 -0.016 0.000 1.460 769 R CB 0.807 30.998 30.300 -0.183 0.000 1.134 769 R HN 0.676 nan 8.270 nan 0.000 0.592 770 N N 1.349 120.100 118.700 0.086 0.000 2.503 770 N HA -0.199 4.541 4.740 -0.001 0.000 0.189 770 N C 0.924 176.505 175.510 0.118 0.000 1.048 770 N CA 1.151 54.259 53.050 0.097 0.000 0.905 770 N CB -0.370 38.202 38.487 0.142 0.000 0.951 770 N HN 0.549 nan 8.380 nan 0.000 0.446 771 F N -2.086 117.885 119.950 0.034 0.000 2.641 771 F HA 0.563 5.090 4.527 -0.000 0.000 0.302 771 F C -0.033 175.783 175.800 0.026 0.000 1.098 771 F CA -1.021 56.996 58.000 0.028 0.000 1.318 771 F CB -0.087 38.930 39.000 0.028 0.000 1.035 771 F HN -0.223 nan 8.300 nan 0.000 0.551 781 K N 1.372 121.752 120.400 -0.034 0.000 2.378 781 K HA 0.558 4.878 4.320 -0.001 0.000 0.252 781 K C -0.565 176.025 176.600 -0.017 0.000 0.931 781 K CA -0.628 55.642 56.287 -0.028 0.000 0.794 781 K CB 2.282 34.742 32.500 -0.068 0.000 1.181 781 K HN 0.444 nan 8.250 nan 0.000 0.425 782 S N 0.199 115.902 115.700 0.006 0.000 2.766 782 S HA 0.537 5.007 4.470 -0.001 0.000 0.307 782 S C -0.679 173.921 174.600 -0.001 0.000 1.121 782 S CA -0.675 57.538 58.200 0.022 0.000 0.980 782 S CB 1.820 65.047 63.200 0.045 0.000 1.159 782 S HN 0.495 nan 8.310 nan 0.000 0.546 783 T N 2.017 116.577 114.554 0.010 0.000 2.812 783 T HA 0.473 4.822 4.350 -0.001 0.000 0.282 783 T C -1.186 173.424 174.700 -0.150 0.000 0.990 783 T CA -0.387 61.640 62.100 -0.123 0.000 0.960 783 T CB 1.050 69.801 68.868 -0.194 0.000 0.948 783 T HN 0.330 nan 8.240 nan 0.000 0.438 784 L N 4.420 125.482 121.223 -0.268 0.000 2.264 784 L HA 0.657 4.996 4.340 -0.001 0.000 0.289 784 L C -1.456 175.096 176.870 -0.531 0.000 1.044 784 L CA -0.334 54.354 54.840 -0.254 0.000 0.807 784 L CB -0.111 41.854 42.059 -0.157 0.000 1.192 784 L HN 0.484 nan 8.230 nan 0.000 0.425 785 F N 5.689 125.221 119.950 -0.696 0.000 2.422 785 F HA 0.593 5.120 4.527 -0.000 0.000 0.333 785 F C 0.098 175.372 175.800 -0.876 0.000 1.095 785 F CA -0.433 56.978 58.000 -0.982 0.000 1.038 785 F CB 1.359 39.305 39.000 -1.756 0.000 1.156 785 F HN 0.226 nan 8.300 nan 0.000 0.483 786 I N 2.599 122.912 120.570 -0.428 0.000 2.468 786 I HA 0.209 4.378 4.170 -0.001 0.000 0.284 786 I C -0.806 175.204 176.117 -0.179 0.000 1.038 786 I CA -0.669 60.492 61.300 -0.231 0.000 1.083 786 I CB 1.876 39.817 38.000 -0.099 0.000 1.223 786 I HN 0.535 nan 8.210 nan 0.000 0.443 787 Q N 7.861 127.630 119.800 -0.052 0.000 2.314 787 Q HA 0.544 4.883 4.340 -0.001 0.000 0.257 787 Q C -1.232 174.815 176.000 0.078 0.000 0.975 787 Q CA -0.332 55.502 55.803 0.051 0.000 0.933 787 Q CB 0.982 29.826 28.738 0.177 0.000 1.195 787 Q HN 0.620 nan 8.270 nan 0.000 0.426 788 M N 2.255 121.887 119.600 0.054 0.000 2.664 788 M HA 0.329 4.809 4.480 -0.001 0.000 0.314 788 M C -0.392 176.116 176.300 0.348 0.000 1.200 788 M CA -0.819 54.453 55.300 -0.047 0.000 0.916 788 M CB 1.873 34.244 32.600 -0.383 0.000 1.717 788 M HN 0.582 nan 8.290 nan 0.000 0.470 789 E N 1.272 121.645 120.200 0.288 0.000 2.415 789 E HA -0.047 4.303 4.350 -0.001 0.000 0.263 789 E C -1.702 175.026 176.600 0.214 0.000 0.995 789 E CA 0.002 56.667 56.400 0.442 0.000 0.915 789 E CB 0.610 30.458 29.700 0.247 0.000 0.951 789 E HN 0.508 nan 8.360 nan 0.000 0.449 790 Y N 4.587 124.920 120.300 0.055 0.000 2.336 790 Y HA 0.249 4.799 4.550 -0.001 0.000 0.335 790 Y C -0.781 175.058 175.900 -0.102 0.000 1.046 790 Y CA -0.960 57.111 58.100 -0.048 0.000 1.198 790 Y CB 0.737 39.184 38.460 -0.022 0.000 1.182 790 Y HN 0.514 nan 8.280 nan 0.000 0.502 791 C N 7.392 126.243 119.300 -0.748 0.000 2.248 791 C HA 0.182 4.642 4.460 -0.001 0.000 0.320 791 C C 1.179 175.718 174.990 -0.752 0.000 1.065 791 C CA -0.594 58.058 59.018 -0.609 0.000 1.558 791 C CB -1.167 26.171 27.740 -0.671 0.000 1.787 791 C HN 0.961 nan 8.230 nan 0.000 0.426 792 E N 1.021 120.794 120.200 -0.710 0.000 2.347 792 E HA -0.083 4.267 4.350 -0.001 0.000 0.196 792 E C 0.551 177.074 176.600 -0.128 0.000 1.008 792 E CA 0.474 56.606 56.400 -0.447 0.000 0.852 792 E CB 0.181 29.866 29.700 -0.024 0.000 0.783 792 E HN 0.750 nan 8.360 nan 0.000 0.505 793 N N 0.667 119.325 118.700 -0.070 0.000 2.263 793 N HA 0.098 4.838 4.740 -0.001 0.000 0.239 793 N C 0.447 175.999 175.510 0.071 0.000 1.317 793 N CA 0.018 53.081 53.050 0.021 0.000 0.909 793 N CB 0.505 39.019 38.487 0.045 0.000 1.171 793 N HN 0.177 nan 8.380 nan 0.000 0.492 794 G N -1.074 107.780 108.800 0.090 0.000 2.494 794 G HA2 0.328 4.288 3.960 -0.001 0.000 0.270 794 G HA3 0.328 4.288 3.960 -0.001 0.000 0.270 794 G C -0.126 174.849 174.900 0.125 0.000 1.423 794 G CA -0.138 45.028 45.100 0.110 0.000 1.055 794 G HN 0.609 nan 8.290 nan 0.000 0.536 795 T N -3.316 111.277 114.554 0.064 0.000 2.807 795 T HA 0.393 4.743 4.350 -0.001 0.000 0.277 795 T C 1.238 175.944 174.700 0.011 0.000 1.006 795 T CA -0.325 61.755 62.100 -0.034 0.000 1.006 795 T CB 1.120 69.861 68.868 -0.212 0.000 1.274 795 T HN 0.409 nan 8.240 nan 0.000 0.569 796 L N -0.142 121.062 121.223 -0.032 0.000 2.191 796 L HA 0.087 4.427 4.340 -0.001 0.000 0.212 796 L C 2.228 179.103 176.870 0.009 0.000 1.103 796 L CA 1.564 56.396 54.840 -0.014 0.000 0.769 796 L CB -1.189 40.849 42.059 -0.035 0.000 0.908 796 L HN 0.796 nan 8.230 nan 0.000 0.438 797 Y N 0.334 120.589 120.300 -0.074 0.000 2.145 797 Y HA -0.272 4.278 4.550 -0.001 0.000 0.286 797 Y C 2.233 178.160 175.900 0.045 0.000 1.145 797 Y CA 2.164 60.262 58.100 -0.003 0.000 1.148 797 Y CB -0.272 38.205 38.460 0.028 0.000 0.981 797 Y HN 0.318 nan 8.280 nan 0.000 0.507 798 D N 0.217 120.756 120.400 0.231 0.000 2.097 798 D HA -0.195 4.445 4.640 -0.001 0.000 0.195 798 D C 2.183 178.493 176.300 0.017 0.000 0.989 798 D CA 1.474 55.562 54.000 0.147 0.000 0.827 798 D CB -0.562 40.330 40.800 0.152 0.000 0.966 798 D HN 0.375 nan 8.370 nan 0.000 0.456 799 L N 1.278 122.500 121.223 -0.003 0.000 2.012 799 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 799 L C 2.296 179.104 176.870 -0.104 0.000 1.073 799 L CA 1.332 56.153 54.840 -0.032 0.000 0.748 799 L CB -0.590 41.459 42.059 -0.015 0.000 0.891 799 L HN -0.006 nan 8.230 nan 0.000 0.431 800 I N -1.046 119.401 120.570 -0.205 0.000 2.163 800 I HA -0.318 3.851 4.170 -0.001 0.000 0.243 800 I C 1.795 177.659 176.117 -0.421 0.000 1.085 800 I CA 1.263 62.346 61.300 -0.360 0.000 1.347 800 I CB -0.498 37.174 38.000 -0.547 0.000 1.044 800 I HN 0.372 nan 8.210 nan 0.000 0.408 801 H N -0.492 118.458 119.070 -0.200 0.000 2.533 801 H HA 0.149 4.705 4.556 -0.000 0.000 0.271 801 H C 1.824 177.091 175.328 -0.101 0.000 1.000 801 H CA 0.922 56.861 56.048 -0.181 0.000 1.149 801 H CB 0.176 29.759 29.762 -0.299 0.000 1.375 801 H HN 0.366 nan 8.280 nan 0.000 0.582 802 S N -1.208 114.488 115.700 -0.007 0.000 2.603 802 S HA 0.233 4.703 4.470 -0.001 0.000 0.232 802 S C 0.385 174.979 174.600 -0.010 0.000 1.016 802 S CA -0.432 57.773 58.200 0.009 0.000 0.976 802 S CB 1.349 64.562 63.200 0.022 0.000 0.921 802 S HN 0.212 nan 8.310 nan 0.000 0.516 803 E N 0.548 120.727 120.200 -0.036 0.000 2.458 803 E HA 0.406 4.755 4.350 -0.001 0.000 0.278 803 E C -1.386 175.177 176.600 -0.062 0.000 1.004 803 E CA -0.903 55.474 56.400 -0.038 0.000 0.823 803 E CB 0.908 30.591 29.700 -0.028 0.000 1.396 803 E HN 0.073 nan 8.360 nan 0.000 0.463 804 N N 1.978 120.645 118.700 -0.055 0.000 3.301 804 N HA 0.083 4.822 4.740 -0.001 0.000 0.289 804 N C 0.422 175.896 175.510 -0.060 0.000 1.343 804 N CA 0.062 53.068 53.050 -0.073 0.000 1.136 804 N CB 0.659 39.108 38.487 -0.063 0.000 1.402 804 N HN 0.343 nan 8.380 nan 0.000 0.516 805 L N 2.685 123.867 121.223 -0.069 0.000 2.017 805 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 805 L C 1.975 178.858 176.870 0.022 0.000 1.073 805 L CA 1.916 56.747 54.840 -0.016 0.000 0.745 805 L CB -0.601 41.431 42.059 -0.046 0.000 0.894 805 L HN 0.456 nan 8.230 nan 0.000 0.432 806 N N -0.769 117.853 118.700 -0.130 0.000 2.182 806 N HA -0.287 4.453 4.740 -0.001 0.000 0.192 806 N C 0.909 176.393 175.510 -0.044 0.000 1.007 806 N CA 1.291 54.212 53.050 -0.215 0.000 0.873 806 N CB -0.914 37.380 38.487 -0.321 0.000 0.998 806 N HN 0.528 nan 8.380 nan 0.000 0.436 807 Q N 0.548 120.327 119.800 -0.035 0.000 2.828 807 Q HA -0.031 4.309 4.340 -0.001 0.000 0.234 807 Q C -0.575 175.446 176.000 0.035 0.000 1.348 807 Q CA 0.179 55.974 55.803 -0.014 0.000 0.878 807 Q CB -0.508 28.207 28.738 -0.038 0.000 1.721 807 Q HN 0.428 nan 8.270 nan 0.000 0.550 808 Q N -0.095 119.767 119.800 0.103 0.000 2.475 808 Q HA -0.241 4.099 4.340 -0.001 0.000 0.280 808 Q C -0.786 175.123 176.000 -0.152 0.000 1.234 808 Q CA 0.703 56.533 55.803 0.045 0.000 0.873 808 Q CB -0.517 28.222 28.738 0.002 0.000 1.256 808 Q HN 0.371 nan 8.270 nan 0.000 0.475 809 R N -0.330 119.906 120.500 -0.440 0.000 2.598 809 R HA 0.231 4.571 4.340 -0.001 0.000 0.279 809 R C 0.511 176.474 176.300 -0.562 0.000 0.984 809 R CA -0.536 55.279 56.100 -0.475 0.000 0.999 809 R CB 0.685 30.858 30.300 -0.211 0.000 1.114 809 R HN 0.042 nan 8.270 nan 0.000 0.493 810 D N 0.934 121.235 120.400 -0.166 0.000 2.347 810 D HA -0.078 4.562 4.640 -0.001 0.000 0.213 810 D C 0.773 177.090 176.300 0.028 0.000 0.985 810 D CA 0.660 54.666 54.000 0.010 0.000 0.879 810 D CB 0.492 41.302 40.800 0.016 0.000 0.919 810 D HN 0.484 nan 8.370 nan 0.000 0.526 811 E N 0.651 120.817 120.200 -0.055 0.000 2.028 811 E HA -0.125 4.224 4.350 -0.001 0.000 0.190 811 E C 2.089 178.747 176.600 0.097 0.000 0.984 811 E CA 0.672 57.082 56.400 0.017 0.000 0.800 811 E CB -0.101 29.603 29.700 0.006 0.000 0.758 811 E HN 0.478 nan 8.360 nan 0.000 0.448 812 Y N -2.292 118.051 120.300 0.071 0.000 2.439 812 Y HA -0.029 4.521 4.550 -0.000 0.000 0.292 812 Y C 1.903 177.921 175.900 0.197 0.000 1.130 812 Y CA 0.099 58.239 58.100 0.066 0.000 1.254 812 Y CB -1.180 37.225 38.460 -0.092 0.000 1.000 812 Y HN 0.021 nan 8.280 nan 0.000 0.554 813 W N 1.119 122.589 121.300 0.283 0.000 2.494 813 W HA 0.085 4.745 4.660 -0.000 0.000 0.286 813 W C 2.782 179.426 176.519 0.208 0.000 1.218 813 W CA 0.674 58.200 57.345 0.302 0.000 1.313 813 W CB -0.035 29.503 29.460 0.130 0.000 1.105 813 W HN -0.098 nan 8.180 nan 0.000 0.561 814 R N 0.710 121.418 120.500 0.347 0.000 2.073 814 R HA -0.169 4.171 4.340 -0.001 0.000 0.234 814 R C 1.953 178.335 176.300 0.137 0.000 1.134 814 R CA 1.553 57.768 56.100 0.193 0.000 0.952 814 R CB -0.689 29.682 30.300 0.118 0.000 0.850 814 R HN 0.234 nan 8.270 nan 0.000 0.433 815 L N -0.287 121.030 121.223 0.156 0.000 2.056 815 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 815 L C 2.364 179.291 176.870 0.096 0.000 1.078 815 L CA 0.985 55.877 54.840 0.086 0.000 0.749 815 L CB -0.473 41.656 42.059 0.117 0.000 0.901 815 L HN 0.209 nan 8.230 nan 0.000 0.433 816 F N 0.788 120.764 119.950 0.043 0.000 2.216 816 F HA -0.203 4.324 4.527 -0.001 0.000 0.300 816 F C 2.697 178.470 175.800 -0.045 0.000 1.085 816 F CA 1.410 59.362 58.000 -0.080 0.000 1.326 816 F CB -0.204 38.613 39.000 -0.304 0.000 1.027 816 F HN -0.131 nan 8.300 nan 0.000 0.497 817 R N 0.005 120.536 120.500 0.051 0.000 2.062 817 R HA -0.147 4.193 4.340 -0.001 0.000 0.231 817 R C 2.365 178.585 176.300 -0.134 0.000 1.136 817 R CA 1.796 57.871 56.100 -0.041 0.000 0.948 817 R CB -0.326 30.027 30.300 0.088 0.000 0.845 817 R HN 0.370 nan 8.270 nan 0.000 0.430 818 Q N 0.100 119.795 119.800 -0.175 0.000 2.112 818 Q HA -0.207 4.133 4.340 -0.001 0.000 0.206 818 Q C 2.180 178.009 176.000 -0.285 0.000 0.987 818 Q CA 1.844 57.412 55.803 -0.392 0.000 0.858 818 Q CB -0.172 28.083 28.738 -0.806 0.000 0.905 818 Q HN 0.450 nan 8.270 nan 0.000 0.420 819 I N 0.499 120.914 120.570 -0.259 0.000 2.226 819 I HA -0.297 3.873 4.170 -0.001 0.000 0.245 819 I C 2.228 178.206 176.117 -0.233 0.000 1.100 819 I CA 1.006 62.173 61.300 -0.220 0.000 1.374 819 I CB -0.255 37.611 38.000 -0.224 0.000 1.057 819 I HN 0.209 nan 8.210 nan 0.000 0.413 820 L N 0.302 121.330 121.223 -0.325 0.000 2.017 820 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 820 L C 2.714 179.502 176.870 -0.136 0.000 1.073 820 L CA 1.407 56.078 54.840 -0.282 0.000 0.745 820 L CB -0.519 41.332 42.059 -0.347 0.000 0.894 820 L HN 0.247 nan 8.230 nan 0.000 0.432 821 E N -0.027 120.141 120.200 -0.053 0.000 2.077 821 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 821 E C 2.255 178.864 176.600 0.016 0.000 0.989 821 E CA 1.313 57.747 56.400 0.056 0.000 0.800 821 E CB -0.184 29.645 29.700 0.216 0.000 0.746 821 E HN 0.516 nan 8.360 nan 0.000 0.452 822 A N 1.662 124.504 122.820 0.037 0.000 1.883 822 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 822 A C 2.341 179.861 177.584 -0.107 0.000 1.186 822 A CA 1.170 53.183 52.037 -0.041 0.000 0.624 822 A CB -0.792 18.262 19.000 0.089 0.000 0.822 822 A HN 0.142 nan 8.150 nan 0.000 0.444 823 L N -0.747 120.375 121.223 -0.169 0.000 2.131 823 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 823 L C 2.902 179.525 176.870 -0.412 0.000 1.092 823 L CA 1.386 56.005 54.840 -0.369 0.000 0.759 823 L CB -0.395 41.438 42.059 -0.377 0.000 0.903 823 L HN 0.502 nan 8.230 nan 0.000 0.435 824 S N -0.866 114.728 115.700 -0.177 0.000 2.368 824 S HA -0.252 4.218 4.470 -0.001 0.000 0.225 824 S C 2.040 176.628 174.600 -0.021 0.000 1.030 824 S CA 1.202 59.364 58.200 -0.063 0.000 0.999 824 S CB -0.303 62.894 63.200 -0.006 0.000 0.844 824 S HN 0.483 nan 8.310 nan 0.000 0.459 825 Y N 1.815 122.010 120.300 -0.175 0.000 2.145 825 Y HA -0.044 4.506 4.550 -0.001 0.000 0.286 825 Y C 1.893 177.734 175.900 -0.099 0.000 1.145 825 Y CA 1.691 59.693 58.100 -0.164 0.000 1.148 825 Y CB -0.518 37.693 38.460 -0.415 0.000 0.981 825 Y HN 0.284 nan 8.280 nan 0.000 0.507 826 I N -0.348 120.152 120.570 -0.115 0.000 2.127 826 I HA -0.404 3.766 4.170 -0.001 0.000 0.241 826 I C 2.315 178.420 176.117 -0.020 0.000 1.075 826 I CA 2.070 63.316 61.300 -0.090 0.000 1.334 826 I CB -0.672 37.371 38.000 0.072 0.000 1.040 826 I HN 0.344 nan 8.210 nan 0.000 0.405 827 H N -0.055 118.993 119.070 -0.036 0.000 2.387 827 H HA -0.131 4.424 4.556 -0.001 0.000 0.299 827 H C 2.484 177.774 175.328 -0.065 0.000 1.090 827 H CA 1.247 57.278 56.048 -0.028 0.000 1.332 827 H CB -0.005 29.758 29.762 0.001 0.000 1.386 827 H HN 0.401 nan 8.280 nan 0.000 0.516 828 S N 0.523 116.237 115.700 0.023 0.000 2.474 828 S HA -0.115 4.355 4.470 -0.001 0.000 0.235 828 S C 1.677 176.219 174.600 -0.096 0.000 0.997 828 S CA 0.723 58.901 58.200 -0.037 0.000 0.949 828 S CB 0.112 63.280 63.200 -0.052 0.000 0.766 828 S HN 0.342 nan 8.310 nan 0.000 0.517 829 Q N 0.681 120.387 119.800 -0.157 0.000 2.319 829 Q HA 0.287 4.627 4.340 -0.001 0.000 0.202 829 Q C 1.207 177.150 176.000 -0.095 0.000 0.896 829 Q CA 0.560 56.261 55.803 -0.172 0.000 0.942 829 Q CB 0.134 28.696 28.738 -0.293 0.000 1.083 829 Q HN 0.782 nan 8.270 nan 0.000 0.510 830 G N 1.470 110.243 108.800 -0.045 0.000 2.182 830 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.248 830 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.248 830 G C 0.017 174.910 174.900 -0.012 0.000 1.042 830 G CA 0.124 45.208 45.100 -0.026 0.000 0.775 830 G HN 0.317 nan 8.290 nan 0.000 0.501 831 I N -0.270 120.318 120.570 0.029 0.000 2.646 831 I HA 0.658 4.827 4.170 -0.001 0.000 0.299 831 I C 0.307 176.546 176.117 0.203 0.000 1.036 831 I CA -1.339 59.996 61.300 0.059 0.000 1.074 831 I CB 2.010 40.002 38.000 -0.013 0.000 1.258 831 I HN -0.030 nan 8.210 nan 0.000 0.430 832 I N 3.106 123.796 120.570 0.200 0.000 2.545 832 I HA 0.227 4.397 4.170 -0.001 0.000 0.292 832 I C 0.624 176.921 176.117 0.301 0.000 1.040 832 I CA -0.495 60.962 61.300 0.261 0.000 1.068 832 I CB 2.143 40.242 38.000 0.164 0.000 1.251 832 I HN 0.662 nan 8.210 nan 0.000 0.424 833 H N 5.708 124.898 119.070 0.199 0.000 2.299 833 H HA 0.022 4.578 4.556 -0.001 0.000 0.302 833 H C 0.921 176.267 175.328 0.031 0.000 1.078 833 H CA 2.092 58.169 56.048 0.049 0.000 1.323 833 H CB 0.290 29.918 29.762 -0.224 0.000 1.381 833 H HN 0.577 nan 8.280 nan 0.000 0.498 834 R N -1.396 119.241 120.500 0.229 0.000 3.922 834 R HA -0.202 4.138 4.340 -0.001 0.000 0.447 834 R C -0.482 175.883 176.300 0.109 0.000 1.035 834 R CA 1.177 57.331 56.100 0.090 0.000 1.289 834 R CB -1.815 28.502 30.300 0.028 0.000 1.906 834 R HN 0.468 nan 8.270 nan 0.000 0.540 835 D N 0.001 120.587 120.400 0.311 0.000 3.007 835 D HA 0.167 4.807 4.640 -0.001 0.000 0.363 835 D C -1.169 175.145 176.300 0.024 0.000 1.474 835 D CA -0.423 53.681 54.000 0.173 0.000 0.767 835 D CB 0.445 41.347 40.800 0.171 0.000 1.227 835 D HN 0.038 nan 8.370 nan 0.000 0.471 836 L N 2.210 123.310 121.223 -0.206 0.000 2.418 836 L HA 0.362 4.702 4.340 -0.001 0.000 0.274 836 L C -0.183 176.449 176.870 -0.397 0.000 1.135 836 L CA 0.686 55.224 54.840 -0.503 0.000 0.870 836 L CB -0.084 41.714 42.059 -0.434 0.000 1.154 836 L HN 0.137 nan 8.230 nan 0.000 0.462 837 K N 3.205 123.318 120.400 -0.479 0.000 2.579 837 K HA 0.451 4.771 4.320 -0.001 0.000 0.284 837 K C -2.829 173.503 176.600 -0.445 0.000 0.990 837 K CA -1.662 54.199 56.287 -0.709 0.000 0.880 837 K CB 0.691 32.670 32.500 -0.869 0.000 1.488 837 K HN 0.025 nan 8.250 nan 0.000 0.425 838 P HA -0.080 nan 4.420 nan 0.000 0.217 838 P C 1.231 178.441 177.300 -0.151 0.000 1.148 838 P CA 1.586 64.612 63.100 -0.122 0.000 0.834 838 P CB 0.099 31.853 31.700 0.090 0.000 0.783 839 M N -2.161 117.312 119.600 -0.212 0.000 2.562 839 M HA -0.051 4.428 4.480 -0.001 0.000 0.257 839 M C 1.148 177.154 176.300 -0.490 0.000 1.099 839 M CA 1.297 56.411 55.300 -0.310 0.000 1.099 839 M CB -0.494 31.918 32.600 -0.312 0.000 1.427 839 M HN 0.009 nan 8.290 nan 0.000 0.489 840 N N -0.081 118.361 118.700 -0.429 0.000 2.280 840 N HA 0.205 4.944 4.740 -0.001 0.000 0.192 840 N C -0.172 175.062 175.510 -0.461 0.000 1.109 840 N CA -0.056 52.752 53.050 -0.404 0.000 0.855 840 N CB 0.786 39.179 38.487 -0.155 0.000 0.974 840 N HN 0.219 nan 8.380 nan 0.000 0.482 841 I N 2.015 122.302 120.570 -0.472 0.000 2.361 841 I HA 0.219 4.388 4.170 -0.001 0.000 0.282 841 I C -0.593 175.355 176.117 -0.283 0.000 1.075 841 I CA -0.582 60.558 61.300 -0.267 0.000 1.205 841 I CB 0.028 37.922 38.000 -0.177 0.000 1.406 841 I HN -0.137 nan 8.210 nan 0.000 0.481 842 F N 5.587 125.547 119.950 0.017 0.000 2.485 842 F HA 0.296 4.823 4.527 -0.001 0.000 0.327 842 F C 0.606 176.423 175.800 0.028 0.000 1.203 842 F CA -0.167 57.845 58.000 0.020 0.000 1.295 842 F CB 0.527 39.538 39.000 0.017 0.000 1.191 842 F HN 0.156 nan 8.300 nan 0.000 0.588 843 I N 1.621 122.317 120.570 0.210 0.000 2.478 843 I HA 0.164 4.334 4.170 -0.001 0.000 0.287 843 I C -0.691 175.501 176.117 0.125 0.000 1.042 843 I CA -0.952 60.426 61.300 0.130 0.000 1.067 843 I CB 1.157 39.205 38.000 0.080 0.000 1.233 843 I HN 0.543 nan 8.210 nan 0.000 0.431 844 D N 4.761 125.231 120.400 0.116 0.000 2.398 844 D HA 0.059 4.699 4.640 -0.001 0.000 0.247 844 D C 1.056 177.401 176.300 0.075 0.000 1.227 844 D CA -0.355 53.701 54.000 0.093 0.000 0.980 844 D CB 0.709 41.568 40.800 0.098 0.000 1.106 844 D HN 0.661 nan 8.370 nan 0.000 0.493 845 E N -0.645 119.593 120.200 0.063 0.000 2.265 845 E HA -0.167 4.182 4.350 -0.001 0.000 0.196 845 E C 1.011 177.642 176.600 0.053 0.000 0.996 845 E CA 0.958 57.391 56.400 0.054 0.000 0.832 845 E CB -0.306 29.422 29.700 0.047 0.000 0.756 845 E HN 0.251 nan 8.360 nan 0.000 0.491 846 S N 0.384 116.120 115.700 0.060 0.000 2.631 846 S HA 0.143 4.613 4.470 -0.001 0.000 0.217 846 S C 0.016 174.652 174.600 0.061 0.000 0.958 846 S CA -0.037 58.198 58.200 0.058 0.000 0.920 846 S CB -0.079 63.159 63.200 0.064 0.000 0.776 846 S HN 0.271 nan 8.310 nan 0.000 0.517 847 R N 1.148 121.685 120.500 0.062 0.000 3.532 847 R HA -0.104 4.236 4.340 -0.001 0.000 0.284 847 R C -1.234 175.101 176.300 0.058 0.000 1.140 847 R CA 0.258 56.392 56.100 0.056 0.000 0.768 847 R CB -2.015 28.312 30.300 0.045 0.000 1.252 847 R HN 0.337 nan 8.270 nan 0.000 0.454 848 N N 0.283 119.033 118.700 0.083 0.000 2.361 848 N HA 0.361 5.101 4.740 -0.001 0.000 0.302 848 N C 0.285 175.851 175.510 0.093 0.000 1.074 848 N CA -0.368 52.737 53.050 0.092 0.000 0.850 848 N CB 2.009 40.622 38.487 0.209 0.000 1.228 848 N HN 0.082 nan 8.380 nan 0.000 0.491 849 V N -0.539 119.374 119.914 -0.001 0.000 2.953 849 V HA 0.475 4.595 4.120 -0.001 0.000 0.304 849 V C -0.062 176.150 176.094 0.197 0.000 1.073 849 V CA -0.103 62.224 62.300 0.045 0.000 1.064 849 V CB 0.644 32.427 31.823 -0.067 0.000 1.047 849 V HN 0.511 nan 8.190 nan 0.000 0.478 850 K N 4.781 125.317 120.400 0.227 0.000 2.690 850 K HA 0.490 4.810 4.320 -0.001 0.000 0.243 850 K C -1.075 175.719 176.600 0.324 0.000 0.982 850 K CA -0.438 56.029 56.287 0.300 0.000 0.955 850 K CB 1.791 34.460 32.500 0.281 0.000 1.185 850 K HN 0.720 nan 8.250 nan 0.000 0.467 851 I N 2.284 123.007 120.570 0.255 0.000 2.598 851 I HA 0.082 4.251 4.170 -0.001 0.000 0.284 851 I C 0.917 177.233 176.117 0.333 0.000 1.140 851 I CA 0.524 61.930 61.300 0.177 0.000 1.420 851 I CB 0.695 38.729 38.000 0.056 0.000 1.387 851 I HN 0.700 nan 8.210 nan 0.000 0.553 852 G N 3.247 112.287 108.800 0.399 0.000 2.975 852 G HA2 0.241 4.201 3.960 -0.001 0.000 0.291 852 G HA3 0.241 4.201 3.960 -0.001 0.000 0.291 852 G C -0.524 174.664 174.900 0.480 0.000 1.334 852 G CA -0.413 45.019 45.100 0.554 0.000 0.843 852 G HN 0.528 nan 8.290 nan 0.000 0.548 853 D N -0.785 119.935 120.400 0.533 0.000 2.755 853 D HA -0.166 4.473 4.640 -0.001 0.000 0.227 853 D C -0.000 176.425 176.300 0.209 0.000 1.211 853 D CA 0.419 54.660 54.000 0.403 0.000 0.663 853 D CB -0.917 40.085 40.800 0.337 0.000 0.983 853 D HN 0.175 nan 8.370 nan 0.000 0.407 854 F N -0.100 119.824 119.950 -0.043 0.000 2.646 854 F HA 0.215 4.741 4.527 -0.001 0.000 0.363 854 F C 2.030 177.677 175.800 -0.255 0.000 1.143 854 F CA 0.977 58.644 58.000 -0.555 0.000 1.356 854 F CB 0.464 39.200 39.000 -0.440 0.000 1.055 854 F HN 0.127 nan 8.300 nan 0.000 0.606 855 G N 3.939 112.653 108.800 -0.143 0.000 2.333 855 G HA2 0.519 4.478 3.960 -0.001 0.000 0.290 855 G HA3 0.519 4.478 3.960 -0.001 0.000 0.290 855 G C -0.736 174.166 174.900 0.003 0.000 1.150 855 G CA -0.496 44.608 45.100 0.005 0.000 0.895 855 G HN 0.507 nan 8.290 nan 0.000 0.444 887 T N 1.474 116.088 114.554 0.100 0.000 2.737 887 T HA 0.160 4.510 4.350 -0.001 0.000 0.265 887 T C 2.656 177.432 174.700 0.127 0.000 1.038 887 T CA 2.539 64.720 62.100 0.135 0.000 1.144 887 T CB -0.671 68.245 68.868 0.081 0.000 0.866 887 T HN 0.910 nan 8.240 nan 0.000 0.434 888 A N 1.316 124.163 122.820 0.044 0.000 1.985 888 A HA -0.214 4.106 4.320 -0.001 0.000 0.223 888 A C 2.315 179.869 177.584 -0.050 0.000 1.189 888 A CA 2.472 54.505 52.037 -0.008 0.000 0.658 888 A CB -0.979 18.005 19.000 -0.027 0.000 0.820 888 A HN 0.579 nan 8.150 nan 0.000 0.464 889 M N -1.976 117.558 119.600 -0.110 0.000 2.279 889 M HA -0.089 4.391 4.480 -0.001 0.000 0.264 889 M C 1.073 177.144 176.300 -0.381 0.000 1.062 889 M CA 1.419 56.534 55.300 -0.308 0.000 1.099 889 M CB -0.435 31.859 32.600 -0.509 0.000 1.394 889 M HN 0.536 nan 8.290 nan 0.000 0.426 890 Y N -1.981 118.336 120.300 0.029 0.000 2.458 890 Y HA 0.323 4.873 4.550 -0.001 0.000 0.256 890 Y C 0.421 176.344 175.900 0.039 0.000 1.159 890 Y CA -0.825 57.317 58.100 0.069 0.000 1.261 890 Y CB -0.163 38.324 38.460 0.045 0.000 1.119 890 Y HN -0.269 nan 8.280 nan 0.000 0.524 891 V N 1.541 121.482 119.914 0.045 0.000 2.637 891 V HA 0.335 4.455 4.120 -0.001 0.000 0.296 891 V C 0.764 176.626 176.094 -0.387 0.000 1.046 891 V CA -1.153 61.081 62.300 -0.111 0.000 1.066 891 V CB 0.422 32.176 31.823 -0.114 0.000 0.968 891 V HN 0.311 nan 8.190 nan 0.000 0.483 892 A N 3.583 126.106 122.820 -0.494 0.000 2.483 892 A HA 0.302 4.621 4.320 -0.001 0.000 0.238 892 A C 1.589 178.800 177.584 -0.623 0.000 1.070 892 A CA 0.408 51.919 52.037 -0.878 0.000 0.770 892 A CB 0.065 18.794 19.000 -0.451 0.000 1.008 892 A HN 1.185 nan 8.150 nan 0.000 0.497 893 T N -0.931 113.221 114.554 -0.669 0.000 3.025 893 T HA -0.115 4.235 4.350 -0.001 0.000 0.270 893 T C 0.911 175.533 174.700 -0.131 0.000 1.126 893 T CA 1.484 63.405 62.100 -0.298 0.000 1.105 893 T CB -0.192 68.569 68.868 -0.178 0.000 0.884 893 T HN 0.802 nan 8.240 nan 0.000 0.522 894 E N 0.929 121.055 120.200 -0.124 0.000 2.474 894 E HA 0.102 4.452 4.350 -0.001 0.000 0.195 894 E C 1.511 178.117 176.600 0.010 0.000 1.039 894 E CA 0.076 56.464 56.400 -0.021 0.000 0.881 894 E CB -0.126 29.588 29.700 0.024 0.000 0.970 894 E HN 0.508 nan 8.360 nan 0.000 0.486 895 V N 1.015 120.893 119.914 -0.061 0.000 2.599 895 V HA 0.031 4.150 4.120 -0.001 0.000 0.245 895 V C 1.582 177.670 176.094 -0.010 0.000 1.046 895 V CA 0.640 62.915 62.300 -0.041 0.000 1.065 895 V CB -0.380 31.314 31.823 -0.215 0.000 0.703 895 V HN 0.087 nan 8.190 nan 0.000 0.464 902 Y N 1.510 121.825 120.300 0.025 0.000 2.397 902 Y HA 0.310 4.860 4.550 -0.001 0.000 0.335 902 Y C 0.655 176.552 175.900 -0.006 0.000 1.213 902 Y CA -0.642 57.461 58.100 0.006 0.000 1.391 902 Y CB 0.367 38.816 38.460 -0.018 0.000 1.293 902 Y HN 0.306 nan 8.280 nan 0.000 0.557 903 N N -0.105 118.700 118.700 0.175 0.000 2.815 903 N HA 0.165 4.905 4.740 -0.001 0.000 0.315 903 N C 0.693 176.226 175.510 0.039 0.000 1.320 903 N CA -0.578 52.516 53.050 0.074 0.000 0.846 903 N CB 0.869 39.368 38.487 0.021 0.000 1.344 903 N HN 0.745 nan 8.380 nan 0.000 0.593 904 E N 0.305 120.451 120.200 -0.091 0.000 2.393 904 E HA -0.241 4.109 4.350 -0.001 0.000 0.201 904 E C 0.531 177.020 176.600 -0.184 0.000 1.025 904 E CA 1.142 57.370 56.400 -0.287 0.000 0.856 904 E CB -0.212 29.016 29.700 -0.786 0.000 0.771 904 E HN 0.490 nan 8.360 nan 0.000 0.526 905 K N 1.156 121.526 120.400 -0.051 0.000 2.280 905 K HA -0.080 4.239 4.320 -0.001 0.000 0.202 905 K C 2.336 178.989 176.600 0.090 0.000 1.047 905 K CA 1.183 57.493 56.287 0.038 0.000 0.942 905 K CB -0.637 31.897 32.500 0.058 0.000 0.739 905 K HN 0.571 nan 8.250 nan 0.000 0.457 906 I N -1.200 119.407 120.570 0.061 0.000 2.454 906 I HA -0.200 3.970 4.170 -0.001 0.000 0.254 906 I C 1.194 177.375 176.117 0.106 0.000 1.156 906 I CA 1.502 62.831 61.300 0.047 0.000 1.433 906 I CB -0.234 37.725 38.000 -0.068 0.000 1.082 906 I HN -0.155 nan 8.210 nan 0.000 0.432 907 D N 1.481 121.957 120.400 0.127 0.000 2.144 907 D HA -0.107 4.533 4.640 -0.001 0.000 0.200 907 D C 2.311 178.702 176.300 0.152 0.000 0.978 907 D CA 1.301 55.389 54.000 0.147 0.000 0.833 907 D CB -0.139 40.814 40.800 0.255 0.000 0.961 907 D HN 0.357 nan 8.370 nan 0.000 0.470 908 M N -0.433 119.276 119.600 0.181 0.000 2.159 908 M HA -0.150 4.329 4.480 -0.001 0.000 0.263 908 M C 2.150 178.554 176.300 0.173 0.000 1.063 908 M CA 0.955 56.354 55.300 0.164 0.000 1.110 908 M CB -1.270 31.428 32.600 0.164 0.000 1.374 908 M HN 0.128 nan 8.290 nan 0.000 0.411 909 Y N 1.236 121.575 120.300 0.064 0.000 2.109 909 Y HA -0.220 4.330 4.550 -0.000 0.000 0.285 909 Y C 2.634 178.573 175.900 0.066 0.000 1.131 909 Y CA 2.141 60.266 58.100 0.041 0.000 1.121 909 Y CB -0.173 38.283 38.460 -0.006 0.000 0.987 909 Y HN 0.185 nan 8.280 nan 0.000 0.495 910 S N 0.583 116.504 115.700 0.367 0.000 2.380 910 S HA -0.252 4.218 4.470 -0.001 0.000 0.229 910 S C 1.839 176.566 174.600 0.213 0.000 1.043 910 S CA 1.616 59.996 58.200 0.300 0.000 1.038 910 S CB -0.793 62.502 63.200 0.158 0.000 0.872 910 S HN 0.473 nan 8.310 nan 0.000 0.456 911 L N 2.064 123.376 121.223 0.148 0.000 2.131 911 L HA 0.038 4.378 4.340 -0.001 0.000 0.210 911 L C 2.178 179.188 176.870 0.234 0.000 1.092 911 L CA 1.863 56.799 54.840 0.159 0.000 0.759 911 L CB -1.364 40.762 42.059 0.112 0.000 0.903 911 L HN 0.275 nan 8.230 nan 0.000 0.435 912 G N 0.166 109.047 108.800 0.134 0.000 2.480 912 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.216 912 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.216 912 G C 1.531 176.477 174.900 0.077 0.000 1.200 912 G CA 1.059 46.198 45.100 0.065 0.000 0.782 912 G HN 0.348 nan 8.290 nan 0.000 0.554 913 I N 1.205 121.784 120.570 0.015 0.000 2.127 913 I HA -0.140 4.029 4.170 -0.001 0.000 0.241 913 I C 2.900 179.173 176.117 0.261 0.000 1.075 913 I CA 1.004 62.348 61.300 0.072 0.000 1.334 913 I CB -1.113 36.929 38.000 0.069 0.000 1.040 913 I HN 0.195 nan 8.210 nan 0.000 0.405 914 I N 0.096 120.866 120.570 0.334 0.000 2.151 914 I HA -0.364 3.805 4.170 -0.001 0.000 0.243 914 I C 2.568 178.851 176.117 0.277 0.000 1.080 914 I CA 1.539 63.027 61.300 0.313 0.000 1.339 914 I CB -0.528 37.594 38.000 0.202 0.000 1.039 914 I HN 0.085 nan 8.210 nan 0.000 0.409 915 F N 1.001 121.011 119.950 0.099 0.000 2.216 915 F HA -0.258 4.269 4.527 -0.001 0.000 0.300 915 F C 2.173 177.892 175.800 -0.136 0.000 1.085 915 F CA 1.095 59.068 58.000 -0.046 0.000 1.326 915 F CB -0.621 38.298 39.000 -0.134 0.000 1.027 915 F HN 0.015 nan 8.300 nan 0.000 0.497 916 F N 1.393 121.234 119.950 -0.182 0.000 2.113 916 F HA -0.150 4.377 4.527 -0.001 0.000 0.297 916 F C 2.257 177.917 175.800 -0.233 0.000 1.103 916 F CA 2.003 59.818 58.000 -0.308 0.000 1.248 916 F CB -0.647 38.219 39.000 -0.223 0.000 0.999 916 F HN 0.011 nan 8.300 nan 0.000 0.475 917 E N -0.210 119.991 120.200 0.001 0.000 2.265 917 E HA -0.217 4.133 4.350 -0.001 0.000 0.196 917 E C 2.102 178.562 176.600 -0.233 0.000 0.996 917 E CA 1.308 57.702 56.400 -0.011 0.000 0.832 917 E CB -0.258 29.583 29.700 0.236 0.000 0.756 917 E HN 0.533 nan 8.360 nan 0.000 0.491 918 M N 0.131 119.561 119.600 -0.283 0.000 2.447 918 M HA 0.021 4.501 4.480 -0.001 0.000 0.264 918 M C 2.259 178.219 176.300 -0.566 0.000 1.095 918 M CA 0.973 56.077 55.300 -0.326 0.000 1.125 918 M CB 0.112 32.608 32.600 -0.175 0.000 1.389 918 M HN 0.185 nan 8.290 nan 0.000 0.459 919 I N -4.378 115.713 120.570 -0.798 0.000 4.181 919 I HA 0.151 4.321 4.170 -0.001 0.000 0.331 919 I C -0.092 175.632 176.117 -0.655 0.000 1.312 919 I CA -0.212 60.566 61.300 -0.870 0.000 1.146 919 I CB 0.392 37.698 38.000 -1.157 0.000 1.074 919 I HN -0.029 nan 8.210 nan 0.000 0.402 920 Y N 5.412 125.138 120.300 -0.958 0.000 2.555 920 Y HA 0.588 5.138 4.550 -0.001 0.000 0.326 920 Y C -2.662 172.594 175.900 -1.073 0.000 0.984 920 Y CA -2.738 54.740 58.100 -1.035 0.000 1.298 920 Y CB 1.313 38.754 38.460 -1.698 0.000 1.094 920 Y HN -0.015 nan 8.280 nan 0.000 0.500 921 P HA 0.187 nan 4.420 nan 0.000 0.272 921 P C -1.214 175.611 177.300 -0.790 0.000 1.223 921 P CA 0.310 62.993 63.100 -0.695 0.000 0.784 921 P CB 1.269 32.708 31.700 -0.436 0.000 0.923 922 F N -0.560 119.365 119.950 -0.043 0.000 2.561 922 F HA 0.287 4.814 4.527 0.000 0.000 0.321 922 F C 1.593 177.397 175.800 0.006 0.000 1.065 922 F CA -0.461 57.558 58.000 0.031 0.000 0.934 922 F CB 1.751 40.813 39.000 0.104 0.000 1.215 922 F HN 0.133 nan 8.300 nan 0.000 0.471 923 S N -0.615 115.209 115.700 0.205 0.000 2.456 923 S HA 0.060 4.529 4.470 -0.001 0.000 0.224 923 S C 0.484 175.138 174.600 0.089 0.000 1.035 923 S CA 0.767 59.028 58.200 0.102 0.000 0.940 923 S CB 0.139 63.379 63.200 0.067 0.000 0.799 923 S HN 0.792 nan 8.310 nan 0.000 0.508 924 T N -2.421 112.195 114.554 0.104 0.000 2.864 924 T HA 0.629 4.978 4.350 -0.001 0.000 0.299 924 T C 1.145 175.852 174.700 0.012 0.000 1.166 924 T CA -0.194 61.934 62.100 0.046 0.000 1.007 924 T CB 1.359 70.247 68.868 0.033 0.000 1.219 924 T HN -0.012 nan 8.240 nan 0.000 0.506 925 G N 0.361 109.148 108.800 -0.022 0.000 2.421 925 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.216 925 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.216 925 G C 1.336 176.186 174.900 -0.084 0.000 1.171 925 G CA 1.019 46.081 45.100 -0.062 0.000 0.775 925 G HN 0.781 nan 8.290 nan 0.000 0.543 926 M N 0.140 119.711 119.600 -0.048 0.000 2.108 926 M HA -0.062 4.418 4.480 -0.001 0.000 0.261 926 M C 2.493 178.762 176.300 -0.051 0.000 1.066 926 M CA 1.932 57.203 55.300 -0.047 0.000 1.107 926 M CB -0.175 32.412 32.600 -0.022 0.000 1.356 926 M HN 0.429 nan 8.290 nan 0.000 0.406 927 E N 0.088 120.280 120.200 -0.013 0.000 2.085 927 E HA -0.298 4.052 4.350 -0.001 0.000 0.194 927 E C 2.065 178.638 176.600 -0.044 0.000 0.994 927 E CA 1.562 57.988 56.400 0.043 0.000 0.801 927 E CB -0.133 29.655 29.700 0.147 0.000 0.743 927 E HN 0.516 nan 8.360 nan 0.000 0.453 928 R N 0.149 120.481 120.500 -0.280 0.000 2.066 928 R HA -0.111 4.228 4.340 -0.001 0.000 0.232 928 R C 2.352 178.349 176.300 -0.506 0.000 1.131 928 R CA 1.453 57.022 56.100 -0.885 0.000 0.955 928 R CB -0.238 29.474 30.300 -0.980 0.000 0.851 928 R HN 0.074 nan 8.270 nan 0.000 0.432 929 V N 2.114 121.853 119.914 -0.292 0.000 2.255 929 V HA -0.283 3.836 4.120 -0.001 0.000 0.247 929 V C 1.904 177.900 176.094 -0.163 0.000 1.051 929 V CA 2.145 64.323 62.300 -0.204 0.000 1.018 929 V CB -0.709 31.032 31.823 -0.136 0.000 0.641 929 V HN 0.444 nan 8.190 nan 0.000 0.445 930 N N 0.161 118.790 118.700 -0.119 0.000 2.069 930 N HA -0.129 4.611 4.740 -0.001 0.000 0.191 930 N C 1.744 177.193 175.510 -0.100 0.000 1.031 930 N CA 1.707 54.705 53.050 -0.086 0.000 0.852 930 N CB -0.448 38.012 38.487 -0.045 0.000 1.018 930 N HN 0.438 nan 8.380 nan 0.000 0.423 931 I N 0.800 121.318 120.570 -0.087 0.000 2.142 931 I HA -0.244 3.926 4.170 -0.001 0.000 0.240 931 I C 2.065 178.053 176.117 -0.214 0.000 1.078 931 I CA 0.930 62.177 61.300 -0.089 0.000 1.343 931 I CB -0.245 37.819 38.000 0.107 0.000 1.046 931 I HN 0.081 nan 8.210 nan 0.000 0.405 932 L N 0.287 121.374 121.223 -0.226 0.000 2.046 932 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 932 L C 2.506 179.221 176.870 -0.259 0.000 1.077 932 L CA 1.460 56.127 54.840 -0.289 0.000 0.747 932 L CB -0.566 41.333 42.059 -0.267 0.000 0.896 932 L HN 0.181 nan 8.230 nan 0.000 0.432 933 K N -0.255 120.028 120.400 -0.196 0.000 2.209 933 K HA -0.157 4.163 4.320 -0.001 0.000 0.204 933 K C 2.156 178.669 176.600 -0.144 0.000 1.048 933 K CA 0.966 57.164 56.287 -0.148 0.000 0.940 933 K CB 0.092 32.524 32.500 -0.114 0.000 0.729 933 K HN 0.131 nan 8.250 nan 0.000 0.451 934 K N 0.540 120.835 120.400 -0.174 0.000 2.167 934 K HA -0.027 4.293 4.320 -0.001 0.000 0.203 934 K C 2.016 178.473 176.600 -0.239 0.000 1.052 934 K CA 0.783 56.967 56.287 -0.171 0.000 0.956 934 K CB -0.027 32.376 32.500 -0.161 0.000 0.735 934 K HN 0.140 nan 8.250 nan 0.000 0.451 935 L N 0.389 121.391 121.223 -0.368 0.000 2.141 935 L HA -0.111 4.229 4.340 -0.001 0.000 0.209 935 L C 2.310 178.990 176.870 -0.317 0.000 1.094 935 L CA 1.162 55.692 54.840 -0.517 0.000 0.763 935 L CB -0.137 41.460 42.059 -0.771 0.000 0.908 935 L HN 0.054 nan 8.230 nan 0.000 0.437 936 R N -0.433 119.950 120.500 -0.195 0.000 2.236 936 R HA 0.009 4.349 4.340 -0.001 0.000 0.208 936 R C 1.125 177.481 176.300 0.094 0.000 1.036 936 R CA 0.383 56.452 56.100 -0.051 0.000 1.001 936 R CB -0.088 30.187 30.300 -0.042 0.000 0.896 936 R HN 0.381 nan 8.270 nan 0.000 0.464 937 S N -0.339 115.385 115.700 0.039 0.000 2.593 937 S HA 0.022 4.491 4.470 -0.001 0.000 0.269 937 S C 1.643 176.297 174.600 0.090 0.000 1.334 937 S CA -0.770 57.468 58.200 0.062 0.000 1.015 937 S CB 1.425 64.609 63.200 -0.027 0.000 0.912 937 S HN -0.084 nan 8.310 nan 0.000 0.541 938 V N 2.022 121.862 119.914 -0.124 0.000 2.527 938 V HA -0.203 3.917 4.120 -0.001 0.000 0.255 938 V C 2.561 178.541 176.094 -0.189 0.000 1.081 938 V CA 2.324 64.378 62.300 -0.411 0.000 1.092 938 V CB -1.752 29.900 31.823 -0.286 0.000 0.673 938 V HN 0.934 nan 8.190 nan 0.000 0.470 939 S N -0.748 114.906 115.700 -0.077 0.000 2.406 939 S HA 0.108 4.578 4.470 -0.001 0.000 0.228 939 S C 0.941 175.540 174.600 -0.002 0.000 1.020 939 S CA 0.760 58.939 58.200 -0.036 0.000 0.965 939 S CB -0.314 62.866 63.200 -0.033 0.000 0.798 939 S HN 0.573 nan 8.310 nan 0.000 0.488 940 I N 1.312 121.879 120.570 -0.005 0.000 6.793 940 I HA -0.192 3.978 4.170 -0.001 0.000 0.126 940 I C -0.056 175.972 176.117 -0.147 0.000 1.828 940 I CA 0.172 61.429 61.300 -0.071 0.000 2.046 940 I CB -1.320 36.703 38.000 0.039 0.000 3.541 940 I HN 0.243 nan 8.210 nan 0.000 0.172 941 E N 2.634 122.707 120.200 -0.213 0.000 2.174 941 E HA 0.603 4.953 4.350 -0.001 0.000 0.282 941 E C -0.502 175.898 176.600 -0.335 0.000 0.992 941 E CA -0.694 55.619 56.400 -0.146 0.000 0.803 941 E CB 0.865 30.512 29.700 -0.087 0.000 1.090 941 E HN 0.252 nan 8.360 nan 0.000 0.396 942 F N 4.756 124.618 119.950 -0.147 0.000 2.397 942 F HA 0.343 4.870 4.527 -0.000 0.000 0.331 942 F C -1.528 174.214 175.800 -0.097 0.000 1.090 942 F CA -2.101 55.779 58.000 -0.200 0.000 1.065 942 F CB 0.821 39.755 39.000 -0.111 0.000 1.184 942 F HN 0.364 nan 8.300 nan 0.000 0.499 943 P HA 0.001 nan 4.420 nan 0.000 0.265 943 P C -2.112 175.301 177.300 0.188 0.000 1.193 943 P CA -0.988 62.151 63.100 0.066 0.000 0.765 943 P CB 0.461 32.137 31.700 -0.040 0.000 0.823 944 P HA -0.218 nan 4.420 nan 0.000 0.217 944 P C 0.820 178.213 177.300 0.155 0.000 1.151 944 P CA 1.708 64.888 63.100 0.134 0.000 0.849 944 P CB -0.103 31.652 31.700 0.091 0.000 0.787 945 D N -1.346 119.171 120.400 0.195 0.000 2.349 945 D HA -0.098 4.542 4.640 -0.001 0.000 0.224 945 D C 0.353 176.801 176.300 0.248 0.000 1.029 945 D CA -0.586 53.523 54.000 0.182 0.000 0.879 945 D CB -1.238 39.662 40.800 0.166 0.000 0.906 945 D HN 0.100 nan 8.370 nan 0.000 0.528 946 F N 2.607 122.666 119.950 0.182 0.000 2.533 946 F HA 0.120 4.647 4.527 -0.000 0.000 0.378 946 F C 0.445 176.284 175.800 0.065 0.000 1.070 946 F CA -1.111 57.002 58.000 0.189 0.000 1.172 946 F CB 0.142 39.261 39.000 0.198 0.000 1.085 946 F HN -0.219 nan 8.300 nan 0.000 0.552 947 D N 6.553 126.627 120.400 -0.544 0.000 2.419 947 D HA -0.128 4.512 4.640 -0.001 0.000 0.281 947 D C 0.794 176.649 176.300 -0.742 0.000 1.398 947 D CA 0.521 54.204 54.000 -0.527 0.000 1.047 947 D CB 0.251 40.816 40.800 -0.393 0.000 1.115 947 D HN 0.627 nan 8.370 nan 0.000 0.540 948 D N 2.147 122.288 120.400 -0.431 0.000 2.310 948 D HA -0.102 4.537 4.640 -0.001 0.000 0.212 948 D C 1.059 177.219 176.300 -0.233 0.000 0.965 948 D CA 0.676 54.488 54.000 -0.312 0.000 0.879 948 D CB 0.526 41.237 40.800 -0.148 0.000 0.921 948 D HN 0.475 nan 8.370 nan 0.000 0.510 949 N N -0.039 118.535 118.700 -0.211 0.000 2.516 949 N HA -0.002 4.737 4.740 -0.001 0.000 0.197 949 N C 1.590 177.029 175.510 -0.119 0.000 1.064 949 N CA -0.011 52.959 53.050 -0.134 0.000 0.866 949 N CB 0.297 38.727 38.487 -0.097 0.000 1.255 949 N HN 0.066 nan 8.380 nan 0.000 0.447 950 K N 0.478 120.788 120.400 -0.150 0.000 2.155 950 K HA 0.210 4.529 4.320 -0.001 0.000 0.203 950 K C 0.570 177.123 176.600 -0.078 0.000 1.052 950 K CA 0.747 56.974 56.287 -0.100 0.000 0.948 950 K CB 0.209 32.645 32.500 -0.106 0.000 0.728 950 K HN 0.035 nan 8.250 nan 0.000 0.448 951 M N 0.553 120.041 119.600 -0.186 0.000 3.074 951 M HA 0.122 4.602 4.480 -0.001 0.000 0.252 951 M C 0.448 176.690 176.300 -0.096 0.000 1.181 951 M CA -0.138 55.094 55.300 -0.114 0.000 0.771 951 M CB 1.159 33.625 32.600 -0.223 0.000 1.375 951 M HN -0.106 nan 8.290 nan 0.000 0.512 952 K N 0.502 120.880 120.400 -0.036 0.000 2.044 952 K HA -0.010 4.309 4.320 -0.001 0.000 0.204 952 K C 1.677 178.303 176.600 0.044 0.000 1.049 952 K CA 1.005 57.275 56.287 -0.029 0.000 0.945 952 K CB 0.339 32.815 32.500 -0.039 0.000 0.724 952 K HN 0.351 nan 8.250 nan 0.000 0.440 953 V N 2.282 122.273 119.914 0.127 0.000 2.548 953 V HA -0.163 3.957 4.120 -0.001 0.000 0.249 953 V C 1.883 178.160 176.094 0.305 0.000 1.055 953 V CA 1.907 64.312 62.300 0.176 0.000 1.065 953 V CB -0.265 31.679 31.823 0.203 0.000 0.681 953 V HN 0.454 nan 8.190 nan 0.000 0.462 954 E N 0.131 120.567 120.200 0.394 0.000 2.208 954 E HA -0.286 4.064 4.350 -0.001 0.000 0.193 954 E C 2.073 178.809 176.600 0.227 0.000 0.988 954 E CA 1.214 57.837 56.400 0.371 0.000 0.828 954 E CB -0.397 29.341 29.700 0.064 0.000 0.763 954 E HN 0.619 nan 8.360 nan 0.000 0.478 955 K N 1.557 122.055 120.400 0.164 0.000 2.148 955 K HA -0.118 4.201 4.320 -0.001 0.000 0.204 955 K C 2.310 178.908 176.600 -0.002 0.000 1.050 955 K CA 0.989 57.287 56.287 0.019 0.000 0.942 955 K CB 0.074 32.529 32.500 -0.076 0.000 0.724 955 K HN -0.051 nan 8.250 nan 0.000 0.446 956 K N 1.115 121.530 120.400 0.025 0.000 2.025 956 K HA -0.121 4.198 4.320 -0.001 0.000 0.207 956 K C 2.038 178.679 176.600 0.067 0.000 1.049 956 K CA 1.292 57.575 56.287 -0.006 0.000 0.933 956 K CB -0.163 32.284 32.500 -0.090 0.000 0.714 956 K HN 0.151 nan 8.250 nan 0.000 0.438 957 I N 1.278 121.940 120.570 0.153 0.000 2.142 957 I HA -0.311 3.859 4.170 -0.001 0.000 0.240 957 I C 2.463 178.720 176.117 0.234 0.000 1.078 957 I CA 1.193 62.639 61.300 0.242 0.000 1.343 957 I CB -0.237 37.981 38.000 0.363 0.000 1.046 957 I HN 0.148 nan 8.210 nan 0.000 0.405 958 I N 0.519 121.238 120.570 0.248 0.000 2.118 958 I HA -0.352 3.818 4.170 -0.001 0.000 0.241 958 I C 2.776 178.994 176.117 0.169 0.000 1.070 958 I CA 1.541 62.976 61.300 0.225 0.000 1.327 958 I CB -0.443 37.718 38.000 0.267 0.000 1.034 958 I HN 0.245 nan 8.210 nan 0.000 0.405 959 R N 1.573 122.227 120.500 0.256 0.000 2.105 959 R HA -0.175 4.165 4.340 -0.001 0.000 0.239 959 R C 2.045 178.414 176.300 0.116 0.000 1.135 959 R CA 1.735 57.971 56.100 0.228 0.000 0.967 959 R CB -0.831 29.619 30.300 0.251 0.000 0.861 959 R HN 0.316 nan 8.270 nan 0.000 0.442 960 L N -0.227 121.068 121.223 0.119 0.000 2.056 960 L HA -0.077 4.263 4.340 -0.001 0.000 0.207 960 L C 2.289 179.223 176.870 0.107 0.000 1.078 960 L CA 1.226 56.136 54.840 0.117 0.000 0.749 960 L CB -0.246 41.900 42.059 0.145 0.000 0.901 960 L HN 0.243 nan 8.230 nan 0.000 0.433 961 L N -0.227 121.059 121.223 0.104 0.000 2.141 961 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 961 L C 1.829 178.640 176.870 -0.097 0.000 1.094 961 L CA 0.980 55.860 54.840 0.067 0.000 0.763 961 L CB -0.234 41.895 42.059 0.117 0.000 0.908 961 L HN 0.358 nan 8.230 nan 0.000 0.437 962 I N -3.764 116.672 120.570 -0.225 0.000 3.874 962 I HA 0.212 4.381 4.170 -0.001 0.000 0.331 962 I C 0.216 176.202 176.117 -0.218 0.000 1.489 962 I CA -0.511 60.439 61.300 -0.583 0.000 1.187 962 I CB -0.267 37.285 38.000 -0.746 0.000 1.150 962 I HN -0.027 nan 8.210 nan 0.000 0.412 963 D N 1.612 122.007 120.400 -0.009 0.000 2.382 963 D HA -0.020 4.619 4.640 -0.001 0.000 0.245 963 D C 0.706 177.086 176.300 0.134 0.000 1.120 963 D CA 0.198 54.257 54.000 0.099 0.000 0.890 963 D CB 0.899 41.769 40.800 0.117 0.000 1.201 963 D HN 0.341 nan 8.370 nan 0.000 0.433 964 H N 0.881 120.025 119.070 0.124 0.000 2.521 964 H HA -0.001 4.555 4.556 -0.001 0.000 0.286 964 H C 0.100 175.482 175.328 0.089 0.000 1.034 964 H CA 0.592 56.711 56.048 0.117 0.000 1.278 964 H CB 0.254 30.055 29.762 0.066 0.000 1.386 964 H HN 0.271 nan 8.280 nan 0.000 0.567 965 D N 0.870 121.380 120.400 0.184 0.000 2.359 965 D HA 0.020 4.659 4.640 -0.001 0.000 0.230 965 D C -1.560 174.807 176.300 0.112 0.000 1.118 965 D CA -1.961 52.114 54.000 0.126 0.000 0.844 965 D CB 1.644 42.506 40.800 0.104 0.000 1.059 965 D HN 0.136 nan 8.370 nan 0.000 0.493 966 P HA -0.135 nan 4.420 nan 0.000 0.218 966 P C 0.763 178.113 177.300 0.083 0.000 1.148 966 P CA 0.791 63.946 63.100 0.092 0.000 0.822 966 P CB 0.613 32.358 31.700 0.075 0.000 0.784 967 N N 0.164 118.907 118.700 0.073 0.000 2.409 967 N HA -0.042 4.698 4.740 -0.001 0.000 0.179 967 N C 1.486 177.041 175.510 0.076 0.000 1.032 967 N CA 0.790 53.879 53.050 0.065 0.000 0.898 967 N CB -0.187 38.332 38.487 0.052 0.000 0.971 967 N HN 0.340 nan 8.380 nan 0.000 0.441 968 K N 0.581 121.033 120.400 0.086 0.000 2.444 968 K HA 0.093 4.413 4.320 -0.001 0.000 0.193 968 K C 0.358 177.024 176.600 0.110 0.000 1.024 968 K CA -0.033 56.311 56.287 0.094 0.000 1.077 968 K CB 0.394 32.949 32.500 0.092 0.000 0.833 968 K HN 0.003 nan 8.250 nan 0.000 0.517 969 R N 2.386 122.954 120.500 0.112 0.000 2.265 969 R HA 0.110 4.449 4.340 -0.001 0.000 0.314 969 R C -2.411 173.966 176.300 0.128 0.000 1.053 969 R CA -1.724 54.451 56.100 0.126 0.000 0.931 969 R CB 0.715 31.093 30.300 0.129 0.000 1.024 969 R HN -0.038 nan 8.270 nan 0.000 0.457 970 P HA 0.088 nan 4.420 nan 0.000 0.275 970 P C -0.228 177.150 177.300 0.130 0.000 1.227 970 P CA -0.296 62.897 63.100 0.155 0.000 0.781 970 P CB 1.192 33.025 31.700 0.222 0.000 0.906 971 G N 1.255 110.116 108.800 0.102 0.000 2.634 971 G HA2 0.306 4.265 3.960 -0.001 0.000 0.255 971 G HA3 0.306 4.265 3.960 -0.001 0.000 0.255 971 G C 1.193 176.149 174.900 0.093 0.000 1.205 971 G CA 0.012 45.172 45.100 0.100 0.000 0.884 971 G HN 0.513 nan 8.290 nan 0.000 0.549 972 A N 0.420 123.304 122.820 0.108 0.000 1.930 972 A HA -0.015 4.304 4.320 -0.001 0.000 0.217 972 A C 2.365 179.953 177.584 0.006 0.000 1.175 972 A CA 1.842 53.902 52.037 0.038 0.000 0.627 972 A CB -0.298 18.707 19.000 0.008 0.000 0.815 972 A HN 0.564 nan 8.150 nan 0.000 0.443 973 R N -0.218 120.295 120.500 0.023 0.000 2.075 973 R HA -0.040 4.300 4.340 -0.001 0.000 0.226 973 R C 2.128 178.412 176.300 -0.026 0.000 1.114 973 R CA 2.191 58.292 56.100 0.001 0.000 0.972 973 R CB -1.062 29.247 30.300 0.014 0.000 0.869 973 R HN 0.472 nan 8.270 nan 0.000 0.437 974 T N 1.057 115.599 114.554 -0.020 0.000 2.720 974 T HA -0.163 4.187 4.350 -0.001 0.000 0.268 974 T C 1.784 176.408 174.700 -0.128 0.000 1.037 974 T CA 1.451 63.512 62.100 -0.065 0.000 1.144 974 T CB -0.312 68.541 68.868 -0.025 0.000 0.864 974 T HN 0.145 nan 8.240 nan 0.000 0.444 975 L N -0.000 121.193 121.223 -0.049 0.000 2.131 975 L HA 0.013 4.353 4.340 -0.001 0.000 0.210 975 L C 2.371 179.201 176.870 -0.066 0.000 1.092 975 L CA 1.064 55.891 54.840 -0.021 0.000 0.759 975 L CB -0.292 41.835 42.059 0.113 0.000 0.903 975 L HN 0.284 nan 8.230 nan 0.000 0.435 976 L N -1.094 120.091 121.223 -0.063 0.000 2.240 976 L HA -0.129 4.211 4.340 -0.001 0.000 0.211 976 L C 1.013 177.825 176.870 -0.098 0.000 1.106 976 L CA 0.966 55.770 54.840 -0.060 0.000 0.793 976 L CB -0.144 41.893 42.059 -0.038 0.000 0.927 976 L HN 0.280 nan 8.230 nan 0.000 0.446 977 N N -1.154 117.466 118.700 -0.133 0.000 2.538 977 N HA 0.037 4.777 4.740 -0.001 0.000 0.291 977 N C 0.837 176.188 175.510 -0.265 0.000 1.323 977 N CA 0.077 53.035 53.050 -0.153 0.000 0.934 977 N CB 0.554 38.980 38.487 -0.101 0.000 1.255 977 N HN 0.165 nan 8.380 nan 0.000 0.509 978 S N -1.920 113.530 115.700 -0.417 0.000 2.613 978 S HA 0.299 4.768 4.470 -0.001 0.000 0.235 978 S C 1.494 175.702 174.600 -0.654 0.000 1.073 978 S CA 0.490 58.224 58.200 -0.777 0.000 0.899 978 S CB 0.779 63.022 63.200 -1.595 0.000 0.818 978 S HN 0.316 nan 8.310 nan 0.000 0.484 979 G N 0.604 109.169 108.800 -0.392 0.000 2.213 979 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.236 979 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.236 979 G C 0.740 175.620 174.900 -0.033 0.000 0.991 979 G CA 0.216 45.209 45.100 -0.177 0.000 0.629 979 G HN 0.382 nan 8.290 nan 0.000 0.517 980 W N 0.423 121.704 121.300 -0.033 0.000 2.374 980 W HA 0.350 5.010 4.660 -0.001 0.000 0.288 980 W C 1.333 177.754 176.519 -0.163 0.000 1.218 980 W CA 0.332 57.645 57.345 -0.053 0.000 1.245 980 W CB -0.931 28.535 29.460 0.010 0.000 1.126 980 W HN 0.252 nan 8.180 nan 0.000 0.545 981 L N 1.821 123.052 121.223 0.013 0.000 2.367 981 L HA 0.179 4.519 4.340 -0.001 0.000 0.275 981 L C -1.660 175.025 176.870 -0.308 0.000 1.129 981 L CA -1.277 53.411 54.840 -0.253 0.000 0.839 981 L CB -0.361 41.660 42.059 -0.063 0.000 1.133 981 L HN -0.407 nan 8.230 nan 0.000 0.453 982 P HA -0.022 nan 4.420 nan 0.000 0.263 982 P C -0.557 176.631 177.300 -0.187 0.000 1.175 982 P CA 0.165 63.042 63.100 -0.370 0.000 0.761 982 P CB 0.676 32.048 31.700 -0.546 0.000 0.794 983 V N 0.000 119.847 119.914 -0.111 0.000 2.409 983 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 983 V CA 0.000 62.265 62.300 -0.059 0.000 1.235 983 V CB 0.000 31.797 31.823 -0.044 0.000 1.184 983 V HN 0.000 nan 8.190 nan 0.000 0.556