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 3khw_1_B DATA FIRST_RESID 541 DATA SEQUENCE GPESVLVNTY QWIIRNWEIV KIQWSQDPTM LYNKMEFEPF QSLVPKATRS DATA SEQUENCE RYSGFVRTLF QQMRDVLGTF DTVQIIKLLP FAAAPPEQSR MQFSSLTVNV DATA SEQUENCE RGSGLRILVR GNSPVFNYNK ATKRLTVLGK DAGALTEDPD EGTSGVESAV DATA SEQUENCE LRGFLILGKE DKRYGPALSI NELSNLAKGE KANVLIGQGD VVLVMKRKRD DATA SEQUENCE S 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 541 G HA2 0.000 nan 3.960 nan 0.000 0.244 541 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 541 G C 0.000 174.895 174.900 -0.009 0.000 0.946 541 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 542 P HA 0.001 nan 4.420 nan 0.000 0.215 542 P C 1.436 178.721 177.300 -0.026 0.000 1.153 542 P CA 1.556 64.635 63.100 -0.035 0.000 0.853 542 P CB 0.265 31.942 31.700 -0.039 0.000 0.788 543 E N -0.247 119.951 120.200 -0.003 0.000 2.077 543 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 543 E C 2.066 178.689 176.600 0.038 0.000 0.989 543 E CA 1.725 58.136 56.400 0.020 0.000 0.800 543 E CB -0.225 29.489 29.700 0.024 0.000 0.746 543 E HN 0.256 nan 8.360 nan 0.000 0.452 544 S N -0.311 115.407 115.700 0.030 0.000 2.402 544 S HA -0.106 4.364 4.470 -0.001 0.000 0.229 544 S C 2.100 176.729 174.600 0.048 0.000 1.021 544 S CA 0.996 59.221 58.200 0.043 0.000 0.974 544 S CB -0.375 62.844 63.200 0.032 0.000 0.800 544 S HN 0.095 nan 8.310 nan 0.000 0.484 545 V N 2.228 122.155 119.914 0.022 0.000 2.255 545 V HA -0.147 3.972 4.120 -0.001 0.000 0.247 545 V C 2.618 178.741 176.094 0.047 0.000 1.051 545 V CA 1.961 64.270 62.300 0.015 0.000 1.018 545 V CB -0.842 30.963 31.823 -0.030 0.000 0.641 545 V HN 0.475 nan 8.190 nan 0.000 0.445 546 L N -0.502 120.740 121.223 0.031 0.000 1.990 546 L HA -0.214 4.125 4.340 -0.001 0.000 0.213 546 L C 2.480 179.500 176.870 0.251 0.000 1.072 546 L CA 1.594 56.504 54.840 0.117 0.000 0.755 546 L CB -0.634 41.499 42.059 0.124 0.000 0.889 546 L HN 0.216 nan 8.230 nan 0.000 0.432 547 V N -0.037 120.002 119.914 0.208 0.000 2.295 547 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 547 V C 2.177 178.402 176.094 0.218 0.000 1.049 547 V CA 1.888 64.324 62.300 0.226 0.000 1.024 547 V CB -0.698 31.209 31.823 0.140 0.000 0.648 547 V HN 0.499 nan 8.190 nan 0.000 0.447 548 N N -0.009 118.787 118.700 0.159 0.000 2.244 548 N HA -0.117 4.622 4.740 -0.001 0.000 0.183 548 N C 1.897 177.525 175.510 0.197 0.000 1.016 548 N CA 1.772 54.916 53.050 0.157 0.000 0.866 548 N CB -0.552 37.996 38.487 0.102 0.000 0.980 548 N HN 0.473 nan 8.380 nan 0.000 0.430 549 T N 0.686 115.335 114.554 0.158 0.000 2.652 549 T HA -0.125 4.224 4.350 -0.001 0.000 0.267 549 T C 1.649 176.480 174.700 0.218 0.000 1.039 549 T CA 1.181 63.361 62.100 0.133 0.000 1.153 549 T CB -0.456 68.455 68.868 0.072 0.000 0.863 549 T HN 0.215 nan 8.240 nan 0.000 0.428 550 Y N 1.841 122.332 120.300 0.318 0.000 2.242 550 Y HA -0.077 4.472 4.550 -0.002 0.000 0.291 550 Y C 2.778 178.816 175.900 0.230 0.000 1.137 550 Y CA 0.557 58.829 58.100 0.286 0.000 1.181 550 Y CB -0.715 37.907 38.460 0.270 0.000 0.989 550 Y HN 0.302 nan 8.280 nan 0.000 0.527 551 Q N -1.484 118.523 119.800 0.344 0.000 2.061 551 Q HA -0.290 4.049 4.340 -0.001 0.000 0.204 551 Q C 2.097 178.253 176.000 0.260 0.000 0.984 551 Q CA 2.015 57.964 55.803 0.242 0.000 0.846 551 Q CB -0.743 28.110 28.738 0.192 0.000 0.902 551 Q HN 0.676 nan 8.270 nan 0.000 0.421 552 W N 1.286 122.656 121.300 0.116 0.000 2.338 552 W HA -0.200 4.459 4.660 -0.001 0.000 0.304 552 W C 1.683 178.283 176.519 0.134 0.000 1.212 552 W CA 1.430 58.829 57.345 0.089 0.000 1.264 552 W CB -0.168 29.314 29.460 0.036 0.000 1.142 552 W HN 0.040 nan 8.180 nan 0.000 0.512 553 I N 0.148 120.981 120.570 0.439 0.000 2.179 553 I HA -0.352 3.818 4.170 -0.001 0.000 0.242 553 I C 2.368 178.599 176.117 0.189 0.000 1.088 553 I CA 1.638 63.139 61.300 0.335 0.000 1.357 553 I CB -0.650 37.649 38.000 0.498 0.000 1.051 553 I HN -0.018 nan 8.210 nan 0.000 0.409 554 I N 0.244 120.910 120.570 0.161 0.000 2.202 554 I HA -0.291 3.878 4.170 -0.001 0.000 0.242 554 I C 2.789 178.951 176.117 0.076 0.000 1.091 554 I CA 1.247 62.599 61.300 0.087 0.000 1.368 554 I CB -0.356 37.672 38.000 0.046 0.000 1.058 554 I HN 0.175 nan 8.210 nan 0.000 0.410 555 R N 1.126 121.635 120.500 0.015 0.000 2.105 555 R HA -0.137 4.202 4.340 -0.001 0.000 0.239 555 R C 1.100 177.340 176.300 -0.101 0.000 1.135 555 R CA 1.496 57.575 56.100 -0.036 0.000 0.967 555 R CB -0.042 30.225 30.300 -0.054 0.000 0.861 555 R HN 0.373 nan 8.270 nan 0.000 0.442 556 N N -0.008 118.556 118.700 -0.228 0.000 2.321 556 N HA -0.074 4.665 4.740 -0.001 0.000 0.242 556 N C 0.352 175.798 175.510 -0.106 0.000 1.141 556 N CA -0.087 52.781 53.050 -0.304 0.000 0.864 556 N CB 0.081 38.098 38.487 -0.783 0.000 1.100 556 N HN 0.419 nan 8.380 nan 0.000 0.510 557 W N 2.016 123.224 121.300 -0.153 0.000 2.363 557 W HA -0.192 4.467 4.660 -0.001 0.000 0.296 557 W C 1.700 178.186 176.519 -0.055 0.000 1.212 557 W CA 1.119 58.418 57.345 -0.077 0.000 1.260 557 W CB 0.306 29.745 29.460 -0.035 0.000 1.131 557 W HN 0.255 nan 8.180 nan 0.000 0.530 558 E N 0.595 120.712 120.200 -0.138 0.000 2.038 558 E HA -0.306 4.043 4.350 -0.001 0.000 0.195 558 E C 2.097 178.528 176.600 -0.282 0.000 1.000 558 E CA 2.080 58.337 56.400 -0.239 0.000 0.803 558 E CB -0.541 29.094 29.700 -0.108 0.000 0.750 558 E HN 0.218 nan 8.360 nan 0.000 0.448 559 I N -0.034 120.415 120.570 -0.201 0.000 2.353 559 I HA -0.162 4.007 4.170 -0.001 0.000 0.248 559 I C 2.043 178.059 176.117 -0.170 0.000 1.119 559 I CA 0.695 61.899 61.300 -0.160 0.000 1.417 559 I CB 0.013 37.948 38.000 -0.108 0.000 1.078 559 I HN 0.039 nan 8.210 nan 0.000 0.421 560 V N 0.997 120.793 119.914 -0.196 0.000 2.343 560 V HA -0.323 3.796 4.120 -0.001 0.000 0.247 560 V C 2.571 178.496 176.094 -0.282 0.000 1.051 560 V CA 2.218 64.452 62.300 -0.111 0.000 1.036 560 V CB -0.874 30.994 31.823 0.076 0.000 0.654 560 V HN 0.448 nan 8.190 nan 0.000 0.451 561 K N 0.015 119.949 120.400 -0.777 0.000 2.026 561 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 561 K C 2.121 178.581 176.600 -0.233 0.000 1.048 561 K CA 1.852 57.667 56.287 -0.786 0.000 0.929 561 K CB -0.282 31.527 32.500 -1.152 0.000 0.713 561 K HN 0.415 nan 8.250 nan 0.000 0.439 562 I N 1.288 121.720 120.570 -0.231 0.000 2.163 562 I HA -0.336 3.834 4.170 -0.001 0.000 0.243 562 I C 2.516 178.607 176.117 -0.042 0.000 1.085 562 I CA 1.283 62.515 61.300 -0.113 0.000 1.347 562 I CB -0.240 37.690 38.000 -0.117 0.000 1.044 562 I HN 0.293 nan 8.210 nan 0.000 0.408 563 Q N -0.753 119.028 119.800 -0.031 0.000 2.172 563 Q HA -0.219 4.120 4.340 -0.001 0.000 0.200 563 Q C 1.869 177.869 176.000 -0.001 0.000 0.964 563 Q CA 1.349 57.142 55.803 -0.016 0.000 0.855 563 Q CB -0.564 28.178 28.738 0.006 0.000 0.918 563 Q HN 0.651 nan 8.270 nan 0.000 0.444 564 W N 1.914 123.133 121.300 -0.134 0.000 2.338 564 W HA -0.209 4.450 4.660 -0.002 0.000 0.304 564 W C 2.038 178.502 176.519 -0.093 0.000 1.212 564 W CA 2.034 59.302 57.345 -0.127 0.000 1.264 564 W CB 0.041 29.430 29.460 -0.120 0.000 1.142 564 W HN 0.014 nan 8.180 nan 0.000 0.512 565 S N -0.383 115.437 115.700 0.200 0.000 2.395 565 S HA -0.194 4.275 4.470 -0.001 0.000 0.225 565 S C 1.626 176.171 174.600 -0.091 0.000 1.027 565 S CA 1.494 59.735 58.200 0.068 0.000 0.965 565 S CB -0.312 62.990 63.200 0.170 0.000 0.812 565 S HN 0.653 nan 8.310 nan 0.000 0.482 566 Q N -0.127 119.626 119.800 -0.078 0.000 2.245 566 Q HA 0.300 4.639 4.340 -0.001 0.000 0.236 566 Q C -0.571 175.366 176.000 -0.105 0.000 0.842 566 Q CA 0.242 55.992 55.803 -0.088 0.000 0.945 566 Q CB 0.446 29.149 28.738 -0.059 0.000 1.122 566 Q HN 0.204 nan 8.270 nan 0.000 0.506 567 D N 0.921 121.245 120.400 -0.128 0.000 3.220 567 D HA 0.172 4.812 4.640 -0.001 0.000 0.309 567 D C -2.074 174.097 176.300 -0.214 0.000 1.276 567 D CA -1.708 52.211 54.000 -0.134 0.000 0.736 567 D CB 1.169 41.920 40.800 -0.082 0.000 1.304 567 D HN -0.057 nan 8.370 nan 0.000 0.582 568 P HA -0.111 nan 4.420 nan 0.000 0.217 568 P C 1.421 178.204 177.300 -0.862 0.000 1.150 568 P CA 0.971 63.671 63.100 -0.667 0.000 0.832 568 P CB 0.292 31.550 31.700 -0.736 0.000 0.787 569 T N 0.358 114.653 114.554 -0.432 0.000 2.720 569 T HA -0.146 4.204 4.350 -0.001 0.000 0.268 569 T C 1.832 176.473 174.700 -0.098 0.000 1.037 569 T CA 1.318 63.306 62.100 -0.188 0.000 1.144 569 T CB -0.673 68.173 68.868 -0.035 0.000 0.864 569 T HN 0.034 nan 8.240 nan 0.000 0.444 570 M N 0.944 120.486 119.600 -0.097 0.000 2.117 570 M HA -0.042 4.437 4.480 -0.001 0.000 0.262 570 M C 2.216 178.536 176.300 0.033 0.000 1.065 570 M CA 1.490 56.781 55.300 -0.016 0.000 1.114 570 M CB -0.795 31.793 32.600 -0.020 0.000 1.361 570 M HN 0.279 nan 8.290 nan 0.000 0.408 571 L N 0.526 121.733 121.223 -0.027 0.000 2.017 571 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 571 L C 2.010 179.095 176.870 0.358 0.000 1.073 571 L CA 1.968 56.891 54.840 0.139 0.000 0.745 571 L CB -1.387 40.715 42.059 0.071 0.000 0.894 571 L HN 0.292 nan 8.230 nan 0.000 0.432 572 Y N -0.358 120.082 120.300 0.233 0.000 2.333 572 Y HA -0.105 4.445 4.550 -0.000 0.000 0.290 572 Y C 2.246 178.276 175.900 0.217 0.000 1.144 572 Y CA 0.739 58.950 58.100 0.185 0.000 1.228 572 Y CB -1.154 37.372 38.460 0.110 0.000 0.985 572 Y HN 0.366 nan 8.280 nan 0.000 0.542 573 N N 0.519 119.407 118.700 0.314 0.000 2.398 573 N HA -0.037 4.703 4.740 -0.001 0.000 0.188 573 N C -0.014 175.608 175.510 0.186 0.000 1.122 573 N CA 0.230 53.411 53.050 0.218 0.000 0.866 573 N CB 0.126 38.697 38.487 0.139 0.000 0.970 573 N HN 0.296 nan 8.380 nan 0.000 0.462 574 K N 1.505 122.046 120.400 0.235 0.000 2.368 574 K HA 0.011 4.331 4.320 -0.001 0.000 0.282 574 K C 1.561 178.137 176.600 -0.041 0.000 1.035 574 K CA -0.170 56.154 56.287 0.061 0.000 0.973 574 K CB 1.089 33.579 32.500 -0.018 0.000 0.957 574 K HN 0.006 nan 8.250 nan 0.000 0.474 575 M N 2.757 122.307 119.600 -0.084 0.000 2.192 575 M HA -0.233 4.246 4.480 -0.001 0.000 0.259 575 M C 0.581 176.727 176.300 -0.256 0.000 1.071 575 M CA 2.044 57.274 55.300 -0.116 0.000 1.082 575 M CB -0.332 32.213 32.600 -0.092 0.000 1.373 575 M HN 0.549 nan 8.290 nan 0.000 0.408 576 E N 0.096 119.982 120.200 -0.522 0.000 2.273 576 E HA -0.158 4.191 4.350 -0.001 0.000 0.198 576 E C 1.296 177.451 176.600 -0.742 0.000 1.002 576 E CA 1.510 57.388 56.400 -0.870 0.000 0.828 576 E CB -0.408 28.275 29.700 -1.694 0.000 0.747 576 E HN 0.632 nan 8.360 nan 0.000 0.491 577 F N 0.256 120.054 119.950 -0.252 0.000 2.765 577 F HA 0.175 4.701 4.527 -0.001 0.000 0.302 577 F C 1.628 177.388 175.800 -0.067 0.000 1.111 577 F CA 0.036 57.940 58.000 -0.160 0.000 1.359 577 F CB -0.080 38.849 39.000 -0.118 0.000 1.097 577 F HN -0.011 nan 8.300 nan 0.000 0.577 578 E N 0.891 121.125 120.200 0.057 0.000 2.058 578 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 578 E C -0.513 176.114 176.600 0.045 0.000 0.997 578 E CA 1.509 57.937 56.400 0.048 0.000 0.801 578 E CB -1.271 28.430 29.700 0.001 0.000 0.746 578 E HN 0.274 nan 8.360 nan 0.000 0.450 579 P HA -0.172 nan 4.420 nan 0.000 0.217 579 P C 1.088 178.411 177.300 0.038 0.000 1.150 579 P CA 0.984 64.090 63.100 0.009 0.000 0.832 579 P CB -0.069 31.620 31.700 -0.020 0.000 0.787 580 F N 0.372 120.277 119.950 -0.075 0.000 2.134 580 F HA -0.206 4.320 4.527 -0.001 0.000 0.299 580 F C 2.254 177.981 175.800 -0.121 0.000 1.097 580 F CA 1.349 59.280 58.000 -0.115 0.000 1.264 580 F CB -0.281 38.625 39.000 -0.156 0.000 1.001 580 F HN -0.175 nan 8.300 nan 0.000 0.479 581 Q N 0.238 120.178 119.800 0.234 0.000 2.167 581 Q HA -0.159 4.180 4.340 -0.001 0.000 0.202 581 Q C 2.515 178.537 176.000 0.038 0.000 0.970 581 Q CA 1.629 57.520 55.803 0.146 0.000 0.855 581 Q CB -0.656 28.151 28.738 0.117 0.000 0.911 581 Q HN 0.563 nan 8.270 nan 0.000 0.438 582 S N 0.032 115.737 115.700 0.008 0.000 2.442 582 S HA -0.069 4.400 4.470 -0.001 0.000 0.236 582 S C 1.913 176.480 174.600 -0.056 0.000 1.007 582 S CA 0.680 58.867 58.200 -0.021 0.000 0.965 582 S CB -0.354 62.833 63.200 -0.022 0.000 0.773 582 S HN 0.313 nan 8.310 nan 0.000 0.504 583 L N 1.159 122.313 121.223 -0.116 0.000 2.418 583 L HA 0.205 4.544 4.340 -0.001 0.000 0.218 583 L C 0.275 177.073 176.870 -0.120 0.000 1.125 583 L CA 0.003 54.742 54.840 -0.168 0.000 0.835 583 L CB -0.197 41.659 42.059 -0.338 0.000 0.953 583 L HN 0.196 nan 8.230 nan 0.000 0.454 584 V N 1.070 120.946 119.914 -0.063 0.000 2.530 584 V HA 0.181 4.301 4.120 -0.001 0.000 0.282 584 V C -2.030 174.074 176.094 0.018 0.000 1.048 584 V CA -1.583 60.755 62.300 0.063 0.000 0.997 584 V CB 0.665 32.608 31.823 0.200 0.000 0.987 584 V HN -0.015 nan 8.190 nan 0.000 0.477 585 P HA 0.151 nan 4.420 nan 0.000 0.266 585 P C 0.867 178.119 177.300 -0.081 0.000 1.195 585 P CA 0.288 63.361 63.100 -0.046 0.000 0.768 585 P CB 0.470 32.136 31.700 -0.058 0.000 0.838 586 K N 2.731 123.094 120.400 -0.061 0.000 2.152 586 K HA -0.182 4.138 4.320 -0.001 0.000 0.206 586 K C 2.007 178.556 176.600 -0.087 0.000 1.048 586 K CA 2.291 58.543 56.287 -0.058 0.000 0.933 586 K CB -1.614 30.862 32.500 -0.040 0.000 0.721 586 K HN 0.576 nan 8.250 nan 0.000 0.447 587 A N 0.812 123.568 122.820 -0.106 0.000 2.016 587 A HA 0.006 4.325 4.320 -0.001 0.000 0.217 587 A C 2.382 179.848 177.584 -0.196 0.000 1.162 587 A CA 2.103 54.069 52.037 -0.119 0.000 0.662 587 A CB -0.319 18.625 19.000 -0.093 0.000 0.812 587 A HN 0.711 nan 8.150 nan 0.000 0.450 588 T N -4.355 110.001 114.554 -0.330 0.000 3.023 588 T HA 0.198 4.547 4.350 -0.001 0.000 0.253 588 T C 1.629 175.908 174.700 -0.702 0.000 1.038 588 T CA 0.111 61.841 62.100 -0.616 0.000 0.962 588 T CB -0.058 68.204 68.868 -1.010 0.000 1.018 588 T HN 0.370 nan 8.240 nan 0.000 0.521 589 R N 1.508 121.786 120.500 -0.370 0.000 2.136 589 R HA -0.132 4.208 4.340 -0.001 0.000 0.242 589 R C 2.655 178.915 176.300 -0.067 0.000 1.131 589 R CA 2.193 58.208 56.100 -0.141 0.000 0.937 589 R CB -0.650 29.624 30.300 -0.044 0.000 0.863 589 R HN 0.348 nan 8.270 nan 0.000 0.435 590 S N -0.193 115.463 115.700 -0.074 0.000 2.368 590 S HA -0.093 4.377 4.470 -0.001 0.000 0.224 590 S C 1.819 176.427 174.600 0.012 0.000 1.029 590 S CA 1.120 59.311 58.200 -0.014 0.000 0.988 590 S CB -0.106 63.087 63.200 -0.011 0.000 0.838 590 S HN 0.307 nan 8.310 nan 0.000 0.462 591 R N -0.250 120.227 120.500 -0.037 0.000 2.092 591 R HA -0.047 4.292 4.340 -0.001 0.000 0.231 591 R C 2.040 178.436 176.300 0.161 0.000 1.119 591 R CA 1.266 57.406 56.100 0.067 0.000 0.970 591 R CB -0.368 29.959 30.300 0.046 0.000 0.864 591 R HN 0.376 nan 8.270 nan 0.000 0.440 592 Y N 0.318 120.533 120.300 -0.142 0.000 2.165 592 Y HA -0.204 4.345 4.550 -0.001 0.000 0.286 592 Y C 2.729 178.659 175.900 0.049 0.000 1.155 592 Y CA 1.106 59.130 58.100 -0.127 0.000 1.164 592 Y CB -0.986 37.407 38.460 -0.112 0.000 0.978 592 Y HN 0.062 nan 8.280 nan 0.000 0.513 593 S N -0.230 115.583 115.700 0.189 0.000 2.371 593 S HA -0.079 4.390 4.470 -0.001 0.000 0.224 593 S C 2.469 177.080 174.600 0.020 0.000 1.029 593 S CA 1.154 59.387 58.200 0.056 0.000 0.978 593 S CB -0.832 62.381 63.200 0.022 0.000 0.833 593 S HN 0.500 nan 8.310 nan 0.000 0.466 594 G N 0.509 109.363 108.800 0.090 0.000 2.440 594 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.218 594 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.218 594 G C 1.266 176.242 174.900 0.127 0.000 1.154 594 G CA 0.995 46.152 45.100 0.095 0.000 0.767 594 G HN 0.561 nan 8.290 nan 0.000 0.552 595 F N 1.241 121.226 119.950 0.059 0.000 2.075 595 F HA -0.081 4.447 4.527 0.001 0.000 0.297 595 F C 2.734 178.481 175.800 -0.088 0.000 1.113 595 F CA 1.539 59.575 58.000 0.059 0.000 1.218 595 F CB -0.520 38.629 39.000 0.248 0.000 0.984 595 F HN 0.008 nan 8.300 nan 0.000 0.472 596 V N 1.089 120.901 119.914 -0.171 0.000 2.358 596 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 596 V C 2.530 178.224 176.094 -0.667 0.000 1.047 596 V CA 2.188 64.154 62.300 -0.557 0.000 1.035 596 V CB -0.685 30.842 31.823 -0.493 0.000 0.658 596 V HN 0.278 nan 8.190 nan 0.000 0.452 597 R N -0.249 120.007 120.500 -0.406 0.000 2.105 597 R HA -0.158 4.182 4.340 -0.001 0.000 0.239 597 R C 2.364 178.611 176.300 -0.088 0.000 1.135 597 R CA 1.966 57.924 56.100 -0.236 0.000 0.967 597 R CB -0.769 29.442 30.300 -0.148 0.000 0.861 597 R HN 0.516 nan 8.270 nan 0.000 0.442 598 T N 1.705 116.189 114.554 -0.117 0.000 2.708 598 T HA -0.077 4.272 4.350 -0.001 0.000 0.266 598 T C 1.932 176.571 174.700 -0.102 0.000 1.037 598 T CA 1.024 63.077 62.100 -0.079 0.000 1.146 598 T CB -0.165 68.667 68.868 -0.061 0.000 0.865 598 T HN 0.130 nan 8.240 nan 0.000 0.435 599 L N -0.145 120.926 121.223 -0.254 0.000 2.042 599 L HA -0.084 4.255 4.340 -0.001 0.000 0.210 599 L C 2.434 179.354 176.870 0.084 0.000 1.076 599 L CA 1.289 56.004 54.840 -0.208 0.000 0.749 599 L CB -0.651 41.146 42.059 -0.436 0.000 0.893 599 L HN 0.191 nan 8.230 nan 0.000 0.432 600 F N 0.273 120.246 119.950 0.038 0.000 2.186 600 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 600 F C 2.750 178.608 175.800 0.097 0.000 1.090 600 F CA 1.302 59.436 58.000 0.224 0.000 1.307 600 F CB -0.900 38.289 39.000 0.314 0.000 1.019 600 F HN 0.127 nan 8.300 nan 0.000 0.489 601 Q N 0.515 120.429 119.800 0.190 0.000 2.119 601 Q HA -0.169 4.171 4.340 -0.001 0.000 0.201 601 Q C 2.047 178.089 176.000 0.069 0.000 0.972 601 Q CA 1.489 57.330 55.803 0.063 0.000 0.847 601 Q CB -0.336 28.421 28.738 0.032 0.000 0.903 601 Q HN 0.469 nan 8.270 nan 0.000 0.433 602 Q N -0.442 119.403 119.800 0.075 0.000 2.077 602 Q HA -0.231 4.108 4.340 -0.001 0.000 0.206 602 Q C 2.088 178.158 176.000 0.115 0.000 0.989 602 Q CA 1.877 57.720 55.803 0.066 0.000 0.853 602 Q CB -0.309 28.451 28.738 0.036 0.000 0.907 602 Q HN 0.491 nan 8.270 nan 0.000 0.418 603 M N 0.381 120.100 119.600 0.198 0.000 2.117 603 M HA -0.186 4.294 4.480 -0.001 0.000 0.262 603 M C 1.920 178.393 176.300 0.288 0.000 1.065 603 M CA 1.530 56.989 55.300 0.266 0.000 1.114 603 M CB 0.085 32.921 32.600 0.393 0.000 1.361 603 M HN 0.050 nan 8.290 nan 0.000 0.408 604 R N -0.053 120.583 120.500 0.225 0.000 2.092 604 R HA -0.118 4.221 4.340 -0.001 0.000 0.231 604 R C 1.428 177.783 176.300 0.091 0.000 1.119 604 R CA 1.456 57.634 56.100 0.130 0.000 0.970 604 R CB -0.396 29.866 30.300 -0.062 0.000 0.864 604 R HN 0.428 nan 8.270 nan 0.000 0.440 605 D N -0.091 120.350 120.400 0.068 0.000 2.277 605 D HA -0.017 4.623 4.640 -0.001 0.000 0.208 605 D C 0.096 176.427 176.300 0.052 0.000 0.962 605 D CA 0.748 54.775 54.000 0.044 0.000 0.865 605 D CB 0.374 41.190 40.800 0.026 0.000 0.939 605 D HN -0.063 nan 8.370 nan 0.000 0.510 606 V N 2.667 122.625 119.914 0.074 0.000 2.259 606 V HA 0.180 4.299 4.120 -0.001 0.000 0.267 606 V C 0.396 176.543 176.094 0.088 0.000 1.051 606 V CA -0.559 61.781 62.300 0.067 0.000 0.830 606 V CB 0.933 32.792 31.823 0.060 0.000 1.080 606 V HN 0.002 nan 8.190 nan 0.000 0.467 607 L N 3.717 124.985 121.223 0.075 0.000 2.483 607 L HA 0.360 4.699 4.340 -0.001 0.000 0.276 607 L C 1.481 178.402 176.870 0.085 0.000 1.213 607 L CA 1.078 55.969 54.840 0.084 0.000 0.843 607 L CB 0.236 42.330 42.059 0.058 0.000 1.107 607 L HN 0.865 nan 8.230 nan 0.000 0.487 608 G N 1.212 110.074 108.800 0.103 0.000 2.136 608 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.242 608 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.242 608 G C 0.490 175.456 174.900 0.111 0.000 0.989 608 G CA 0.430 45.588 45.100 0.096 0.000 0.682 608 G HN 0.818 nan 8.290 nan 0.000 0.522 609 T N -2.604 112.034 114.554 0.139 0.000 3.252 609 T HA 0.525 4.875 4.350 -0.001 0.000 0.286 609 T C 0.453 175.234 174.700 0.135 0.000 1.013 609 T CA -0.337 61.832 62.100 0.115 0.000 0.914 609 T CB 0.027 68.948 68.868 0.089 0.000 1.131 609 T HN 0.690 nan 8.240 nan 0.000 0.529 610 F N 3.254 123.230 119.950 0.043 0.000 2.602 610 F HA 0.361 4.888 4.527 -0.001 0.000 0.385 610 F C 0.158 175.940 175.800 -0.030 0.000 1.063 610 F CA -0.088 57.918 58.000 0.011 0.000 1.233 610 F CB 0.449 39.456 39.000 0.012 0.000 1.067 610 F HN 0.168 nan 8.300 nan 0.000 0.564 611 D N 5.068 125.113 120.400 -0.592 0.000 2.421 611 D HA 0.148 4.787 4.640 -0.001 0.000 0.254 611 D C 0.673 176.598 176.300 -0.625 0.000 1.238 611 D CA -0.204 53.552 54.000 -0.406 0.000 0.919 611 D CB 1.532 42.191 40.800 -0.234 0.000 1.152 611 D HN 0.613 nan 8.370 nan 0.000 0.552 612 T N 1.747 116.020 114.554 -0.468 0.000 2.684 612 T HA -0.101 4.249 4.350 -0.001 0.000 0.267 612 T C 2.005 176.378 174.700 -0.545 0.000 1.036 612 T CA 1.097 62.929 62.100 -0.447 0.000 1.148 612 T CB 0.154 68.882 68.868 -0.233 0.000 0.863 612 T HN 0.298 nan 8.240 nan 0.000 0.436 613 V N 1.328 120.958 119.914 -0.473 0.000 2.427 613 V HA -0.164 3.955 4.120 -0.001 0.000 0.248 613 V C 2.622 178.561 176.094 -0.257 0.000 1.051 613 V CA 1.650 63.709 62.300 -0.402 0.000 1.048 613 V CB -0.672 30.848 31.823 -0.505 0.000 0.666 613 V HN 0.350 nan 8.190 nan 0.000 0.456 614 Q N 0.183 119.828 119.800 -0.260 0.000 2.084 614 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 614 Q C 1.954 177.892 176.000 -0.103 0.000 0.978 614 Q CA 1.917 57.612 55.803 -0.181 0.000 0.844 614 Q CB -0.355 28.299 28.738 -0.140 0.000 0.898 614 Q HN 0.652 nan 8.270 nan 0.000 0.426 615 I N -0.419 120.008 120.570 -0.238 0.000 2.163 615 I HA -0.269 3.900 4.170 -0.001 0.000 0.240 615 I C 2.061 178.149 176.117 -0.049 0.000 1.081 615 I CA 1.044 62.189 61.300 -0.259 0.000 1.353 615 I CB -0.311 37.235 38.000 -0.758 0.000 1.054 615 I HN 0.224 nan 8.210 nan 0.000 0.407 616 I N 0.723 121.198 120.570 -0.159 0.000 2.118 616 I HA -0.369 3.800 4.170 -0.001 0.000 0.241 616 I C 2.700 178.941 176.117 0.206 0.000 1.070 616 I CA 1.563 62.876 61.300 0.022 0.000 1.327 616 I CB -0.508 37.421 38.000 -0.119 0.000 1.034 616 I HN 0.236 nan 8.210 nan 0.000 0.405 617 K N 1.327 121.684 120.400 -0.072 0.000 2.009 617 K HA -0.194 4.126 4.320 -0.001 0.000 0.210 617 K C 2.065 178.701 176.600 0.060 0.000 1.049 617 K CA 1.696 57.711 56.287 -0.453 0.000 0.929 617 K CB -0.120 31.731 32.500 -1.081 0.000 0.714 617 K HN 0.316 nan 8.250 nan 0.000 0.440 618 L N 0.975 122.263 121.223 0.109 0.000 2.446 618 L HA -0.063 4.276 4.340 -0.001 0.000 0.219 618 L C 2.317 179.333 176.870 0.244 0.000 1.116 618 L CA -0.223 54.724 54.840 0.178 0.000 0.844 618 L CB -0.219 41.830 42.059 -0.017 0.000 0.970 618 L HN 0.209 nan 8.230 nan 0.000 0.457 619 L N 1.789 123.207 121.223 0.325 0.000 2.013 619 L HA -0.115 4.224 4.340 -0.001 0.000 0.212 619 L C -0.543 176.152 176.870 -0.292 0.000 1.073 619 L CA 2.288 57.284 54.840 0.260 0.000 0.753 619 L CB -1.508 40.703 42.059 0.254 0.000 0.890 619 L HN 0.088 nan 8.230 nan 0.000 0.432 620 P HA -0.128 nan 4.420 nan 0.000 0.222 620 P C 1.359 178.142 177.300 -0.862 0.000 1.147 620 P CA 1.378 63.787 63.100 -1.151 0.000 0.790 620 P CB -0.175 30.343 31.700 -1.970 0.000 0.780 621 F N -0.280 119.409 119.950 -0.435 0.000 2.502 621 F HA 0.041 4.567 4.527 -0.001 0.000 0.298 621 F C 2.284 177.968 175.800 -0.193 0.000 1.111 621 F CA 0.712 58.618 58.000 -0.157 0.000 1.445 621 F CB -1.043 37.911 39.000 -0.076 0.000 1.081 621 F HN -0.092 nan 8.300 nan 0.000 0.558 622 A N -0.128 122.581 122.820 -0.185 0.000 2.168 622 A HA 0.163 4.483 4.320 -0.001 0.000 0.215 622 A C 2.294 179.725 177.584 -0.254 0.000 1.152 622 A CA 1.089 52.908 52.037 -0.364 0.000 0.716 622 A CB -0.849 17.700 19.000 -0.753 0.000 0.794 622 A HN 0.256 nan 8.150 nan 0.000 0.465 623 A N -0.213 122.501 122.820 -0.177 0.000 2.067 623 A HA 0.503 4.822 4.320 -0.001 0.000 0.217 623 A C 1.480 179.090 177.584 0.044 0.000 1.156 623 A CA 0.818 52.841 52.037 -0.022 0.000 0.683 623 A CB -0.666 18.334 19.000 0.000 0.000 0.808 623 A HN 0.891 nan 8.150 nan 0.000 0.455 624 A N 0.536 123.373 122.820 0.029 0.000 2.386 624 A HA 0.520 4.840 4.320 -0.001 0.000 0.248 624 A C -2.463 175.145 177.584 0.040 0.000 1.082 624 A CA -1.312 50.751 52.037 0.044 0.000 0.789 624 A CB -0.414 18.614 19.000 0.047 0.000 1.025 624 A HN 0.197 nan 8.150 nan 0.000 0.490 625 P HA 0.155 nan 4.420 nan 0.000 0.263 625 P C -2.453 174.868 177.300 0.035 0.000 1.195 625 P CA -0.525 62.600 63.100 0.042 0.000 0.762 625 P CB 0.035 31.756 31.700 0.036 0.000 0.799 626 P HA 0.166 nan 4.420 nan 0.000 0.278 626 P C -0.656 176.669 177.300 0.042 0.000 1.238 626 P CA -0.026 63.097 63.100 0.038 0.000 0.794 626 P CB 1.131 32.853 31.700 0.035 0.000 0.955 627 E N 1.700 121.932 120.200 0.052 0.000 2.234 627 E HA 0.241 4.591 4.350 -0.001 0.000 0.266 627 E C -0.980 175.667 176.600 0.079 0.000 0.877 627 E CA -0.746 55.685 56.400 0.052 0.000 0.758 627 E CB 1.360 31.082 29.700 0.038 0.000 1.170 627 E HN 0.179 nan 8.360 nan 0.000 0.415 628 Q N 1.486 121.327 119.800 0.068 0.000 2.299 628 Q HA 0.420 4.759 4.340 -0.001 0.000 0.246 628 Q C -1.028 175.022 176.000 0.084 0.000 0.935 628 Q CA 0.121 55.971 55.803 0.080 0.000 0.887 628 Q CB 1.543 30.314 28.738 0.056 0.000 1.223 628 Q HN 0.612 nan 8.270 nan 0.000 0.439 629 S N 0.105 115.863 115.700 0.096 0.000 2.688 629 S HA 0.792 5.261 4.470 -0.001 0.000 0.275 629 S C 0.131 174.749 174.600 0.029 0.000 1.175 629 S CA -0.248 57.990 58.200 0.064 0.000 0.818 629 S CB 1.040 64.294 63.200 0.090 0.000 1.157 629 S HN 0.576 nan 8.310 nan 0.000 0.482 630 R N -0.539 119.952 120.500 -0.016 0.000 2.237 630 R HA 0.470 4.809 4.340 -0.001 0.000 0.195 630 R C 1.061 177.294 176.300 -0.112 0.000 0.956 630 R CA 0.721 56.801 56.100 -0.033 0.000 1.029 630 R CB -0.798 29.488 30.300 -0.023 0.000 0.972 630 R HN 0.669 nan 8.270 nan 0.000 0.493 631 M N 2.225 121.682 119.600 -0.238 0.000 2.252 631 M HA 0.205 4.684 4.480 -0.001 0.000 0.333 631 M C -0.299 175.579 176.300 -0.704 0.000 1.111 631 M CA -0.269 54.745 55.300 -0.477 0.000 1.140 631 M CB 1.079 33.292 32.600 -0.646 0.000 1.538 631 M HN 0.251 nan 8.290 nan 0.000 0.448 632 Q N 2.070 121.513 119.800 -0.594 0.000 2.243 632 Q HA 0.487 4.826 4.340 -0.001 0.000 0.252 632 Q C -1.322 174.145 176.000 -0.889 0.000 0.909 632 Q CA -0.040 55.427 55.803 -0.559 0.000 0.922 632 Q CB 0.984 29.593 28.738 -0.215 0.000 1.215 632 Q HN 0.382 nan 8.270 nan 0.000 0.427 633 F N 0.440 119.929 119.950 -0.767 0.000 2.426 633 F HA 0.176 4.702 4.527 -0.003 0.000 0.348 633 F C 1.294 176.883 175.800 -0.351 0.000 1.124 633 F CA -0.738 56.898 58.000 -0.607 0.000 1.008 633 F CB 1.549 40.035 39.000 -0.857 0.000 1.139 633 F HN 0.499 nan 8.300 nan 0.000 0.452 634 S N 0.065 115.740 115.700 -0.042 0.000 2.503 634 S HA 0.171 4.641 4.470 -0.001 0.000 0.217 634 S C 0.434 174.999 174.600 -0.059 0.000 0.999 634 S CA 0.426 58.607 58.200 -0.031 0.000 0.914 634 S CB -0.221 62.958 63.200 -0.034 0.000 0.782 634 S HN 0.556 nan 8.310 nan 0.000 0.520 635 S N 0.321 115.961 115.700 -0.100 0.000 2.607 635 S HA 0.760 5.229 4.470 -0.001 0.000 0.273 635 S C -1.315 173.074 174.600 -0.351 0.000 1.148 635 S CA -1.083 57.016 58.200 -0.170 0.000 0.833 635 S CB 1.282 64.428 63.200 -0.089 0.000 1.130 635 S HN 0.279 nan 8.310 nan 0.000 0.470 636 L N 1.656 122.593 121.223 -0.477 0.000 2.381 636 L HA 0.526 4.865 4.340 -0.001 0.000 0.274 636 L C -0.423 176.305 176.870 -0.237 0.000 0.988 636 L CA -0.685 53.642 54.840 -0.855 0.000 0.824 636 L CB 2.303 43.405 42.059 -1.594 0.000 1.263 636 L HN 0.732 nan 8.230 nan 0.000 0.410 637 T N 2.604 117.202 114.554 0.073 0.000 2.897 637 T HA 0.460 4.810 4.350 -0.001 0.000 0.294 637 T C 0.004 174.885 174.700 0.302 0.000 1.004 637 T CA -0.458 61.761 62.100 0.199 0.000 1.106 637 T CB 1.600 70.576 68.868 0.180 0.000 0.949 637 T HN 0.404 nan 8.240 nan 0.000 0.520 638 V N 0.694 120.715 119.914 0.178 0.000 2.680 638 V HA 0.584 4.704 4.120 -0.001 0.000 0.309 638 V C -0.413 175.685 176.094 0.007 0.000 1.052 638 V CA -1.300 61.032 62.300 0.054 0.000 0.908 638 V CB 1.856 33.648 31.823 -0.053 0.000 1.001 638 V HN 0.650 nan 8.190 nan 0.000 0.431 639 N N 2.786 121.466 118.700 -0.034 0.000 2.663 639 N HA 0.439 5.178 4.740 -0.001 0.000 0.250 639 N C -0.428 175.056 175.510 -0.043 0.000 1.129 639 N CA 0.243 53.276 53.050 -0.029 0.000 0.995 639 N CB 1.127 39.595 38.487 -0.031 0.000 1.324 639 N HN 0.714 nan 8.380 nan 0.000 0.512 640 V N 1.148 121.047 119.914 -0.025 0.000 3.182 640 V HA 0.789 4.909 4.120 -0.001 0.000 0.311 640 V C 1.159 177.250 176.094 -0.005 0.000 1.221 640 V CA 0.383 62.670 62.300 -0.021 0.000 1.060 640 V CB 1.557 33.371 31.823 -0.015 0.000 1.164 640 V HN 0.782 nan 8.190 nan 0.000 0.466 641 R N 0.556 121.055 120.500 -0.000 0.000 3.793 641 R HA -0.283 4.056 4.340 -0.001 0.000 0.464 641 R C 1.537 177.837 176.300 0.000 0.000 0.241 641 R CA 2.782 58.884 56.100 0.004 0.000 1.464 641 R CB -2.596 27.710 30.300 0.010 0.000 0.954 641 R HN 2.327 nan 8.270 nan 0.000 0.583 642 G N -1.536 107.265 108.800 0.002 0.000 2.437 642 G HA2 0.371 4.331 3.960 -0.001 0.000 0.212 642 G HA3 0.371 4.331 3.960 -0.001 0.000 0.212 642 G C 1.245 176.145 174.900 -0.001 0.000 1.174 642 G CA 1.988 47.088 45.100 0.000 0.000 0.811 642 G HN 1.487 nan 8.290 nan 0.000 0.537 643 S N -1.634 114.068 115.700 0.003 0.000 3.081 643 S HA 0.604 5.074 4.470 -0.001 0.000 0.316 643 S C 0.041 174.647 174.600 0.009 0.000 1.089 643 S CA 0.123 58.325 58.200 0.004 0.000 0.897 643 S CB 0.761 63.964 63.200 0.006 0.000 1.358 643 S HN 0.528 nan 8.310 nan 0.000 0.678 644 G N 1.364 110.173 108.800 0.014 0.000 2.358 644 G HA2 0.524 4.483 3.960 -0.001 0.000 0.273 644 G HA3 0.524 4.483 3.960 -0.001 0.000 0.273 644 G C -1.033 173.886 174.900 0.033 0.000 1.215 644 G CA -0.165 44.950 45.100 0.026 0.000 0.910 644 G HN 0.554 nan 8.290 nan 0.000 0.467 645 L N 2.412 123.661 121.223 0.043 0.000 2.334 645 L HA 0.593 4.932 4.340 -0.001 0.000 0.273 645 L C 0.354 177.266 176.870 0.070 0.000 1.013 645 L CA -0.948 53.923 54.840 0.052 0.000 0.816 645 L CB 2.027 44.120 42.059 0.057 0.000 1.278 645 L HN 0.443 nan 8.230 nan 0.000 0.431 646 R N 3.231 123.766 120.500 0.060 0.000 2.437 646 R HA 0.555 4.894 4.340 -0.001 0.000 0.310 646 R C -1.022 175.308 176.300 0.051 0.000 0.955 646 R CA -0.691 55.435 56.100 0.043 0.000 0.851 646 R CB 1.950 32.257 30.300 0.012 0.000 1.161 646 R HN 0.499 nan 8.270 nan 0.000 0.446 647 I N 4.759 125.358 120.570 0.048 0.000 2.312 647 I HA 0.142 4.311 4.170 -0.001 0.000 0.291 647 I C 0.370 176.450 176.117 -0.061 0.000 1.031 647 I CA -0.491 60.839 61.300 0.049 0.000 1.293 647 I CB 0.781 38.868 38.000 0.145 0.000 1.403 647 I HN 0.372 nan 8.210 nan 0.000 0.484 648 L N 6.649 127.855 121.223 -0.028 0.000 2.453 648 L HA 0.067 4.407 4.340 -0.001 0.000 0.272 648 L C 1.348 178.165 176.870 -0.089 0.000 1.182 648 L CA -0.173 54.637 54.840 -0.051 0.000 0.858 648 L CB 1.108 43.160 42.059 -0.012 0.000 1.120 648 L HN 0.497 nan 8.230 nan 0.000 0.474 649 V N 2.134 121.994 119.914 -0.090 0.000 2.427 649 V HA -0.135 3.984 4.120 -0.001 0.000 0.248 649 V C 1.288 177.344 176.094 -0.064 0.000 1.051 649 V CA 1.345 63.594 62.300 -0.084 0.000 1.048 649 V CB -0.518 31.311 31.823 0.010 0.000 0.666 649 V HN 0.703 nan 8.190 nan 0.000 0.456 650 R N -0.219 120.260 120.500 -0.034 0.000 2.207 650 R HA 0.495 4.834 4.340 -0.001 0.000 0.334 650 R C 0.545 176.840 176.300 -0.008 0.000 1.013 650 R CA 0.734 56.820 56.100 -0.023 0.000 0.858 650 R CB 0.584 30.878 30.300 -0.011 0.000 1.094 650 R HN 0.438 nan 8.270 nan 0.000 0.457 651 G N 3.176 111.976 108.800 0.001 0.000 2.598 651 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.244 651 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.244 651 G C -0.851 174.099 174.900 0.085 0.000 1.302 651 G CA -0.492 44.634 45.100 0.043 0.000 0.903 651 G HN 0.643 nan 8.290 nan 0.000 0.575 652 N N 0.669 119.430 118.700 0.102 0.000 2.493 652 N HA 0.696 5.435 4.740 -0.001 0.000 0.275 652 N C 0.420 175.992 175.510 0.102 0.000 1.186 652 N CA 0.478 53.610 53.050 0.136 0.000 0.978 652 N CB 1.472 40.018 38.487 0.098 0.000 1.184 652 N HN 1.289 nan 8.380 nan 0.000 0.487 653 S N -0.809 114.965 115.700 0.124 0.000 2.638 653 S HA 0.518 4.987 4.470 -0.001 0.000 0.274 653 S C -2.386 172.264 174.600 0.083 0.000 1.157 653 S CA -1.052 57.203 58.200 0.090 0.000 0.826 653 S CB 2.119 65.376 63.200 0.095 0.000 1.139 653 S HN 0.103 nan 8.310 nan 0.000 0.474 654 P HA -0.061 nan 4.420 nan 0.000 0.216 654 P C 1.500 178.839 177.300 0.065 0.000 1.150 654 P CA 0.866 63.995 63.100 0.048 0.000 0.837 654 P CB -0.084 31.640 31.700 0.040 0.000 0.786 655 V N -1.849 118.127 119.914 0.105 0.000 2.307 655 V HA -0.124 3.995 4.120 -0.001 0.000 0.245 655 V C 1.167 177.360 176.094 0.166 0.000 1.045 655 V CA 1.275 63.661 62.300 0.144 0.000 1.024 655 V CB -0.722 31.216 31.823 0.191 0.000 0.651 655 V HN 0.015 nan 8.190 nan 0.000 0.449 656 F N 1.809 121.766 119.950 0.012 0.000 2.434 656 F HA 0.523 5.049 4.527 -0.001 0.000 0.355 656 F C -0.307 175.474 175.800 -0.032 0.000 1.115 656 F CA -0.686 57.282 58.000 -0.053 0.000 1.010 656 F CB 0.677 39.625 39.000 -0.087 0.000 1.234 656 F HN -0.011 nan 8.300 nan 0.000 0.439 657 N N 5.938 124.487 118.700 -0.252 0.000 2.491 657 N HA 0.128 4.867 4.740 -0.001 0.000 0.274 657 N C -2.017 173.380 175.510 -0.188 0.000 1.023 657 N CA -0.276 52.706 53.050 -0.114 0.000 0.902 657 N CB 1.159 39.598 38.487 -0.080 0.000 1.267 657 N HN 0.641 nan 8.380 nan 0.000 0.503 658 Y N 3.795 123.986 120.300 -0.182 0.000 2.326 658 Y HA 0.323 4.872 4.550 -0.001 0.000 0.337 658 Y C -0.091 175.753 175.900 -0.094 0.000 1.023 658 Y CA -0.750 57.250 58.100 -0.167 0.000 1.143 658 Y CB 0.614 39.025 38.460 -0.083 0.000 1.183 658 Y HN 0.439 nan 8.280 nan 0.000 0.485 659 N N 5.349 123.614 118.700 -0.725 0.000 2.469 659 N HA 0.075 4.815 4.740 -0.001 0.000 0.239 659 N C 0.711 175.690 175.510 -0.885 0.000 1.053 659 N CA 0.479 53.176 53.050 -0.588 0.000 0.937 659 N CB 1.267 39.536 38.487 -0.363 0.000 1.163 659 N HN 0.979 nan 8.380 nan 0.000 0.509 660 K N 2.855 122.910 120.400 -0.576 0.000 2.280 660 K HA -0.077 4.242 4.320 -0.001 0.000 0.202 660 K C 1.824 178.312 176.600 -0.187 0.000 1.047 660 K CA 1.529 57.636 56.287 -0.300 0.000 0.942 660 K CB -0.534 31.965 32.500 -0.002 0.000 0.739 660 K HN 0.698 nan 8.250 nan 0.000 0.457 661 A N 0.995 123.704 122.820 -0.185 0.000 1.898 661 A HA -0.038 4.281 4.320 -0.001 0.000 0.214 661 A C 2.502 180.018 177.584 -0.112 0.000 1.183 661 A CA 2.222 54.192 52.037 -0.111 0.000 0.622 661 A CB -0.453 18.492 19.000 -0.092 0.000 0.824 661 A HN 0.702 nan 8.150 nan 0.000 0.444 662 T N -4.801 109.655 114.554 -0.164 0.000 3.040 662 T HA 0.392 4.741 4.350 -0.001 0.000 0.250 662 T C 1.047 175.674 174.700 -0.122 0.000 1.058 662 T CA 1.526 63.551 62.100 -0.126 0.000 0.988 662 T CB 0.001 68.795 68.868 -0.124 0.000 0.993 662 T HN 1.443 nan 8.240 nan 0.000 0.519 663 K N 0.921 121.209 120.400 -0.187 0.000 3.209 663 K HA -0.182 4.137 4.320 -0.001 0.000 0.289 663 K C 0.220 176.803 176.600 -0.029 0.000 1.191 663 K CA 1.540 57.790 56.287 -0.063 0.000 0.851 663 K CB -2.764 29.772 32.500 0.059 0.000 1.242 663 K HN 0.723 nan 8.250 nan 0.000 0.480 664 R N -0.703 119.682 120.500 -0.192 0.000 2.460 664 R HA 0.727 5.067 4.340 -0.001 0.000 0.303 664 R C -0.092 176.126 176.300 -0.136 0.000 0.968 664 R CA -1.108 54.928 56.100 -0.108 0.000 0.889 664 R CB 1.257 31.492 30.300 -0.108 0.000 1.123 664 R HN 0.389 nan 8.270 nan 0.000 0.455 665 L N 1.251 122.441 121.223 -0.055 0.000 2.312 665 L HA 0.364 4.704 4.340 -0.001 0.000 0.281 665 L C -0.531 176.221 176.870 -0.196 0.000 1.070 665 L CA 0.376 55.121 54.840 -0.159 0.000 0.805 665 L CB 1.683 43.599 42.059 -0.238 0.000 1.174 665 L HN 0.568 nan 8.230 nan 0.000 0.434 666 T N 4.712 119.113 114.554 -0.254 0.000 2.791 666 T HA 0.525 4.874 4.350 -0.001 0.000 0.288 666 T C -0.723 173.854 174.700 -0.207 0.000 0.999 666 T CA -0.380 61.614 62.100 -0.176 0.000 0.952 666 T CB 1.113 69.904 68.868 -0.128 0.000 0.938 666 T HN 0.345 nan 8.240 nan 0.000 0.444 667 V N 5.611 125.456 119.914 -0.114 0.000 2.347 667 V HA 0.348 4.467 4.120 -0.001 0.000 0.280 667 V C 0.720 176.834 176.094 0.033 0.000 1.021 667 V CA -0.842 61.440 62.300 -0.031 0.000 0.847 667 V CB 0.767 32.648 31.823 0.096 0.000 0.990 667 V HN 0.980 nan 8.190 nan 0.000 0.444 668 L N 5.166 126.414 121.223 0.042 0.000 3.739 668 L HA -0.274 4.065 4.340 -0.001 0.000 0.442 668 L C 1.468 178.351 176.870 0.021 0.000 1.241 668 L CA 0.796 55.662 54.840 0.043 0.000 0.819 668 L CB -1.375 40.721 42.059 0.063 0.000 1.679 668 L HN 1.166 nan 8.230 nan 0.000 0.889 669 G N -1.015 107.786 108.800 0.001 0.000 2.184 669 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.264 669 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.264 669 G C 0.267 175.163 174.900 -0.007 0.000 0.975 669 G CA 0.740 45.836 45.100 -0.007 0.000 0.642 669 G HN 0.453 nan 8.290 nan 0.000 0.536 670 K N 0.578 120.978 120.400 -0.001 0.000 2.244 670 K HA 0.437 4.757 4.320 -0.001 0.000 0.260 670 K C -0.527 176.070 176.600 -0.005 0.000 0.951 670 K CA -0.803 55.487 56.287 0.006 0.000 0.826 670 K CB 1.387 33.904 32.500 0.028 0.000 1.108 670 K HN 0.179 nan 8.250 nan 0.000 0.433 671 D N 1.816 122.211 120.400 -0.009 0.000 2.493 671 D HA 0.005 4.644 4.640 -0.001 0.000 0.240 671 D C 0.143 176.446 176.300 0.005 0.000 1.142 671 D CA 0.347 54.337 54.000 -0.017 0.000 0.872 671 D CB 1.068 41.860 40.800 -0.014 0.000 1.173 671 D HN 0.566 nan 8.370 nan 0.000 0.467 672 A N 3.009 125.825 122.820 -0.006 0.000 2.431 672 A HA 0.635 4.954 4.320 -0.001 0.000 0.239 672 A C 0.957 178.565 177.584 0.040 0.000 1.230 672 A CA 0.564 52.623 52.037 0.038 0.000 0.928 672 A CB -0.297 18.726 19.000 0.037 0.000 1.006 672 A HN 1.069 nan 8.150 nan 0.000 0.520 673 G N -1.648 107.160 108.800 0.013 0.000 2.479 673 G HA2 0.493 4.452 3.960 -0.001 0.000 0.686 673 G HA3 0.493 4.452 3.960 -0.001 0.000 0.686 673 G C -0.316 174.587 174.900 0.006 0.000 1.295 673 G CA -0.375 44.734 45.100 0.016 0.000 0.922 673 G HN 1.512 nan 8.290 nan 0.000 0.582 674 A N -0.321 122.505 122.820 0.010 0.000 2.312 674 A HA 0.851 5.171 4.320 -0.001 0.000 0.326 674 A C 0.181 177.776 177.584 0.019 0.000 1.172 674 A CA -0.493 51.554 52.037 0.015 0.000 0.821 674 A CB 0.866 19.873 19.000 0.011 0.000 1.166 674 A HN 1.208 nan 8.150 nan 0.000 0.493 675 L N 1.953 123.198 121.223 0.036 0.000 2.309 675 L HA 0.459 4.799 4.340 -0.001 0.000 0.282 675 L C 0.862 177.758 176.870 0.043 0.000 1.036 675 L CA -0.639 54.203 54.840 0.004 0.000 0.806 675 L CB 1.911 43.947 42.059 -0.038 0.000 1.220 675 L HN 0.919 nan 8.230 nan 0.000 0.429 676 T N -1.706 112.881 114.554 0.055 0.000 2.899 676 T HA 0.209 4.558 4.350 -0.001 0.000 0.284 676 T C 0.035 174.780 174.700 0.074 0.000 1.004 676 T CA -0.851 61.289 62.100 0.066 0.000 1.043 676 T CB 1.723 70.635 68.868 0.073 0.000 1.013 676 T HN 0.471 nan 8.240 nan 0.000 0.518 677 E N 1.010 121.249 120.200 0.064 0.000 2.384 677 E HA 0.055 4.404 4.350 -0.001 0.000 0.266 677 E C -1.023 175.619 176.600 0.070 0.000 1.012 677 E CA -0.002 56.436 56.400 0.064 0.000 0.901 677 E CB 0.678 30.407 29.700 0.048 0.000 0.967 677 E HN 0.697 nan 8.360 nan 0.000 0.435 678 D N 5.054 125.501 120.400 0.079 0.000 2.549 678 D HA 0.242 4.882 4.640 -0.001 0.000 0.251 678 D C -1.935 174.392 176.300 0.045 0.000 1.153 678 D CA -2.084 51.961 54.000 0.074 0.000 0.861 678 D CB 1.674 42.555 40.800 0.135 0.000 1.207 678 D HN 0.138 nan 8.370 nan 0.000 0.543 679 P HA -0.030 nan 4.420 nan 0.000 0.225 679 P C 0.466 177.759 177.300 -0.011 0.000 1.148 679 P CA 0.522 63.624 63.100 0.004 0.000 0.779 679 P CB 0.568 32.263 31.700 -0.007 0.000 0.780 680 D N -0.255 120.112 120.400 -0.056 0.000 2.312 680 D HA -0.063 4.576 4.640 -0.001 0.000 0.211 680 D C 0.701 177.013 176.300 0.020 0.000 0.964 680 D CA 0.666 54.595 54.000 -0.118 0.000 0.877 680 D CB -0.386 40.171 40.800 -0.404 0.000 0.924 680 D HN 0.215 nan 8.370 nan 0.000 0.515 681 E N 0.632 120.904 120.200 0.119 0.000 2.568 681 E HA 0.169 4.519 4.350 -0.001 0.000 0.262 681 E C 0.405 177.094 176.600 0.148 0.000 0.961 681 E CA 0.090 56.615 56.400 0.209 0.000 0.945 681 E CB 0.435 30.216 29.700 0.136 0.000 0.924 681 E HN 0.074 nan 8.360 nan 0.000 0.467 682 G N 2.418 111.317 108.800 0.164 0.000 2.432 682 G HA2 0.293 4.253 3.960 -0.001 0.000 0.257 682 G HA3 0.293 4.253 3.960 -0.001 0.000 0.257 682 G C 0.279 175.221 174.900 0.071 0.000 1.238 682 G CA 0.117 45.281 45.100 0.107 0.000 0.838 682 G HN 0.629 nan 8.290 nan 0.000 0.547 683 T N -1.865 112.723 114.554 0.057 0.000 3.170 683 T HA 0.163 4.512 4.350 -0.001 0.000 0.288 683 T C 1.792 176.515 174.700 0.039 0.000 0.992 683 T CA 0.428 62.554 62.100 0.045 0.000 0.909 683 T CB 0.306 69.199 68.868 0.041 0.000 1.133 683 T HN 0.591 nan 8.240 nan 0.000 0.530 684 S N 0.818 116.542 115.700 0.040 0.000 2.478 684 S HA 0.427 4.896 4.470 -0.001 0.000 0.222 684 S C 2.162 176.781 174.600 0.032 0.000 1.008 684 S CA 0.636 58.858 58.200 0.036 0.000 0.928 684 S CB -0.563 62.660 63.200 0.038 0.000 0.781 684 S HN 1.264 nan 8.310 nan 0.000 0.518 685 G N 0.504 109.322 108.800 0.031 0.000 2.176 685 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.253 685 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.253 685 G C 0.078 174.994 174.900 0.026 0.000 0.979 685 G CA 0.066 45.182 45.100 0.027 0.000 0.641 685 G HN 0.720 nan 8.290 nan 0.000 0.530 686 V N 1.633 121.565 119.914 0.030 0.000 2.470 686 V HA 0.344 4.463 4.120 -0.001 0.000 0.276 686 V C 0.469 176.581 176.094 0.030 0.000 1.040 686 V CA 0.240 62.558 62.300 0.031 0.000 1.008 686 V CB 1.122 32.966 31.823 0.034 0.000 0.990 686 V HN 0.414 nan 8.190 nan 0.000 0.477 687 E N 3.122 123.338 120.200 0.027 0.000 2.092 687 E HA 0.265 4.615 4.350 -0.001 0.000 0.271 687 E C 0.476 177.094 176.600 0.030 0.000 0.919 687 E CA -0.127 56.285 56.400 0.021 0.000 0.760 687 E CB 1.246 30.953 29.700 0.011 0.000 1.106 687 E HN 0.792 nan 8.360 nan 0.000 0.408 688 S N 1.587 117.308 115.700 0.035 0.000 2.517 688 S HA 0.180 4.649 4.470 -0.001 0.000 0.214 688 S C 1.138 175.761 174.600 0.038 0.000 0.991 688 S CA -0.128 58.100 58.200 0.047 0.000 0.906 688 S CB 0.534 63.775 63.200 0.069 0.000 0.789 688 S HN 0.382 nan 8.310 nan 0.000 0.513 689 A N 0.788 123.621 122.820 0.021 0.000 2.985 689 A HA 0.755 5.075 4.320 -0.001 0.000 0.303 689 A C 0.617 178.156 177.584 -0.074 0.000 1.048 689 A CA -0.366 51.664 52.037 -0.012 0.000 1.016 689 A CB 0.143 19.194 19.000 0.084 0.000 1.118 689 A HN 0.273 nan 8.150 nan 0.000 0.529 690 V N -0.837 119.045 119.914 -0.054 0.000 2.948 690 V HA 0.296 4.416 4.120 -0.001 0.000 0.234 690 V C 0.484 176.581 176.094 0.004 0.000 1.205 690 V CA 0.704 62.984 62.300 -0.033 0.000 1.234 690 V CB -0.124 31.698 31.823 -0.002 0.000 1.020 690 V HN 0.505 nan 8.190 nan 0.000 0.491 691 L N 1.130 122.373 121.223 0.034 0.000 2.329 691 L HA 0.526 4.865 4.340 -0.001 0.000 0.279 691 L C 0.198 177.148 176.870 0.133 0.000 1.014 691 L CA -0.410 54.501 54.840 0.118 0.000 0.814 691 L CB 1.726 43.837 42.059 0.086 0.000 1.257 691 L HN 0.139 nan 8.230 nan 0.000 0.424 692 R N 1.918 122.534 120.500 0.193 0.000 2.351 692 R HA 0.287 4.626 4.340 -0.001 0.000 0.318 692 R C 0.797 177.225 176.300 0.213 0.000 1.055 692 R CA 1.028 57.206 56.100 0.130 0.000 0.968 692 R CB 0.192 30.612 30.300 0.200 0.000 0.974 692 R HN 0.936 nan 8.270 nan 0.000 0.439 693 G N 3.413 112.246 108.800 0.055 0.000 2.157 693 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.239 693 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.239 693 G C -0.405 174.245 174.900 -0.417 0.000 0.982 693 G CA -0.091 44.916 45.100 -0.154 0.000 0.650 693 G HN 0.537 nan 8.290 nan 0.000 0.527 694 F N -0.544 119.393 119.950 -0.022 0.000 2.588 694 F HA 0.749 5.275 4.527 -0.001 0.000 0.314 694 F C 0.331 176.117 175.800 -0.023 0.000 1.069 694 F CA -1.137 56.849 58.000 -0.024 0.000 0.931 694 F CB 1.723 40.710 39.000 -0.022 0.000 1.260 694 F HN -0.045 nan 8.300 nan 0.000 0.465 695 L N 3.450 124.768 121.223 0.157 0.000 2.317 695 L HA 0.543 4.882 4.340 -0.001 0.000 0.281 695 L C -0.594 176.332 176.870 0.093 0.000 1.024 695 L CA -0.766 54.130 54.840 0.093 0.000 0.810 695 L CB 1.801 43.888 42.059 0.047 0.000 1.240 695 L HN 0.470 nan 8.230 nan 0.000 0.427 696 I N 3.951 124.556 120.570 0.059 0.000 2.337 696 I HA 0.081 4.251 4.170 -0.001 0.000 0.291 696 I C 0.959 177.091 176.117 0.025 0.000 1.046 696 I CA -0.153 61.167 61.300 0.033 0.000 1.324 696 I CB 1.203 39.213 38.000 0.017 0.000 1.409 696 I HN 0.649 nan 8.210 nan 0.000 0.494 697 L N 5.919 127.152 121.223 0.017 0.000 2.307 697 L HA 0.324 4.663 4.340 -0.001 0.000 0.211 697 L C 1.148 178.030 176.870 0.020 0.000 1.099 697 L CA 0.303 55.152 54.840 0.015 0.000 0.816 697 L CB -0.317 41.743 42.059 0.001 0.000 0.952 697 L HN 0.890 nan 8.230 nan 0.000 0.455 698 G N -0.516 108.296 108.800 0.019 0.000 2.373 698 G HA2 0.022 3.981 3.960 -0.001 0.000 0.250 698 G HA3 0.022 3.981 3.960 -0.001 0.000 0.250 698 G C -1.284 173.630 174.900 0.024 0.000 1.304 698 G CA -0.872 44.242 45.100 0.024 0.000 0.948 698 G HN -0.143 nan 8.290 nan 0.000 0.474 699 K N 0.747 121.165 120.400 0.029 0.000 2.230 699 K HA 0.250 4.570 4.320 -0.001 0.000 0.253 699 K C 0.629 177.253 176.600 0.040 0.000 1.008 699 K CA -0.079 56.226 56.287 0.030 0.000 0.910 699 K CB 0.696 33.213 32.500 0.029 0.000 0.994 699 K HN 0.662 nan 8.250 nan 0.000 0.495 700 E N 1.668 121.890 120.200 0.037 0.000 2.568 700 E HA -0.183 4.166 4.350 -0.001 0.000 0.262 700 E C -0.817 175.827 176.600 0.073 0.000 0.961 700 E CA 0.352 56.782 56.400 0.050 0.000 0.945 700 E CB 0.447 30.169 29.700 0.036 0.000 0.924 700 E HN 0.337 nan 8.360 nan 0.000 0.467 701 D N 3.377 123.850 120.400 0.121 0.000 2.462 701 D HA 0.139 4.778 4.640 -0.001 0.000 0.245 701 D C 0.575 176.942 176.300 0.112 0.000 1.122 701 D CA -0.050 54.035 54.000 0.141 0.000 0.864 701 D CB 1.155 42.114 40.800 0.265 0.000 1.098 701 D HN 0.550 nan 8.370 nan 0.000 0.541 702 K N 3.460 123.883 120.400 0.039 0.000 2.442 702 K HA -0.179 4.140 4.320 -0.001 0.000 0.199 702 K C 1.831 178.407 176.600 -0.039 0.000 1.044 702 K CA 1.491 57.785 56.287 0.011 0.000 0.941 702 K CB -0.506 31.993 32.500 -0.001 0.000 0.759 702 K HN 0.526 nan 8.250 nan 0.000 0.472 703 R N -0.965 119.458 120.500 -0.128 0.000 2.081 703 R HA -0.109 4.231 4.340 -0.001 0.000 0.235 703 R C 1.168 177.290 176.300 -0.296 0.000 1.131 703 R CA 1.806 57.735 56.100 -0.285 0.000 0.960 703 R CB -0.283 29.700 30.300 -0.527 0.000 0.856 703 R HN 0.607 nan 8.270 nan 0.000 0.436 704 Y N 0.179 120.485 120.300 0.010 0.000 2.477 704 Y HA 0.286 4.835 4.550 -0.001 0.000 0.303 704 Y C 1.157 177.062 175.900 0.009 0.000 1.202 704 Y CA 0.462 58.569 58.100 0.012 0.000 1.282 704 Y CB 0.170 38.640 38.460 0.016 0.000 1.071 704 Y HN 0.424 nan 8.280 nan 0.000 0.510 705 G N 0.465 109.318 108.800 0.090 0.000 2.627 705 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.214 705 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.214 705 G C -2.740 172.190 174.900 0.051 0.000 1.331 705 G CA -1.106 44.028 45.100 0.056 0.000 0.891 705 G HN 0.032 nan 8.290 nan 0.000 0.539 706 P HA 0.512 nan 4.420 nan 0.000 0.271 706 P C 0.298 177.611 177.300 0.021 0.000 1.218 706 P CA 0.629 63.742 63.100 0.023 0.000 0.780 706 P CB 0.773 32.482 31.700 0.014 0.000 0.901 707 A N 3.407 126.234 122.820 0.012 0.000 2.498 707 A HA 0.293 4.612 4.320 -0.001 0.000 0.239 707 A C 0.299 177.876 177.584 -0.011 0.000 1.068 707 A CA -0.146 51.892 52.037 0.001 0.000 0.766 707 A CB -0.497 18.500 19.000 -0.006 0.000 1.003 707 A HN 0.531 nan 8.150 nan 0.000 0.497 708 L N 1.893 123.101 121.223 -0.025 0.000 2.360 708 L HA 0.426 4.766 4.340 -0.001 0.000 0.271 708 L C 1.018 177.854 176.870 -0.057 0.000 1.057 708 L CA -0.554 54.263 54.840 -0.039 0.000 0.803 708 L CB 1.739 43.768 42.059 -0.050 0.000 1.207 708 L HN 0.904 nan 8.230 nan 0.000 0.445 709 S N 0.657 116.323 115.700 -0.056 0.000 2.632 709 S HA 0.220 4.689 4.470 -0.001 0.000 0.267 709 S C 0.992 175.533 174.600 -0.099 0.000 1.276 709 S CA -0.615 57.545 58.200 -0.066 0.000 0.998 709 S CB 1.061 64.230 63.200 -0.052 0.000 0.953 709 S HN 0.445 nan 8.310 nan 0.000 0.547 710 I N 1.506 122.009 120.570 -0.111 0.000 2.423 710 I HA -0.122 4.047 4.170 -0.001 0.000 0.254 710 I C 1.521 177.554 176.117 -0.140 0.000 1.151 710 I CA 1.168 62.378 61.300 -0.150 0.000 1.421 710 I CB -0.845 37.077 38.000 -0.130 0.000 1.079 710 I HN 0.607 nan 8.210 nan 0.000 0.431 711 N N 0.178 118.817 118.700 -0.101 0.000 2.398 711 N HA -0.003 4.737 4.740 -0.001 0.000 0.188 711 N C 0.815 176.288 175.510 -0.061 0.000 1.122 711 N CA 0.373 53.374 53.050 -0.082 0.000 0.866 711 N CB 0.035 38.482 38.487 -0.066 0.000 0.970 711 N HN 0.456 nan 8.380 nan 0.000 0.462 712 E N -0.419 119.741 120.200 -0.066 0.000 2.548 712 E HA 0.229 4.578 4.350 -0.001 0.000 0.206 712 E C 0.866 177.445 176.600 -0.035 0.000 1.005 712 E CA -0.044 56.331 56.400 -0.042 0.000 0.951 712 E CB 0.465 30.143 29.700 -0.037 0.000 1.035 712 E HN 0.233 nan 8.360 nan 0.000 0.470 713 L N 0.482 121.671 121.223 -0.057 0.000 2.529 713 L HA 0.012 4.352 4.340 -0.001 0.000 0.223 713 L C 2.120 179.066 176.870 0.128 0.000 1.113 713 L CA 0.479 55.303 54.840 -0.027 0.000 0.861 713 L CB 0.004 41.894 42.059 -0.281 0.000 1.012 713 L HN 0.141 nan 8.230 nan 0.000 0.461 714 S N -1.396 114.351 115.700 0.079 0.000 2.522 714 S HA -0.026 4.444 4.470 -0.001 0.000 0.227 714 S C 1.415 176.058 174.600 0.071 0.000 0.986 714 S CA 0.444 58.702 58.200 0.095 0.000 0.929 714 S CB -0.214 63.016 63.200 0.050 0.000 0.769 714 S HN 0.369 nan 8.310 nan 0.000 0.529 715 N N 1.009 119.745 118.700 0.059 0.000 2.353 715 N HA 0.318 5.057 4.740 -0.001 0.000 0.185 715 N C -0.024 175.518 175.510 0.053 0.000 1.098 715 N CA -0.018 53.059 53.050 0.044 0.000 0.872 715 N CB -0.270 38.235 38.487 0.029 0.000 0.970 715 N HN 0.444 nan 8.380 nan 0.000 0.467 716 L N 1.197 122.473 121.223 0.088 0.000 2.525 716 L HA 0.076 4.415 4.340 -0.001 0.000 0.278 716 L C 0.767 177.664 176.870 0.045 0.000 1.218 716 L CA -0.388 54.506 54.840 0.091 0.000 0.878 716 L CB 0.267 42.436 42.059 0.183 0.000 1.127 716 L HN 0.049 nan 8.230 nan 0.000 0.492 717 A N 4.785 127.620 122.820 0.024 0.000 2.351 717 A HA 0.277 4.597 4.320 -0.001 0.000 0.257 717 A C 0.037 177.603 177.584 -0.030 0.000 1.087 717 A CA -0.580 51.456 52.037 -0.002 0.000 0.798 717 A CB 0.257 19.260 19.000 0.005 0.000 1.033 717 A HN 0.712 nan 8.150 nan 0.000 0.488 718 K N 0.400 120.770 120.400 -0.051 0.000 2.511 718 K HA 0.267 4.586 4.320 -0.001 0.000 0.280 718 K C 1.231 177.796 176.600 -0.058 0.000 1.008 718 K CA 1.273 57.513 56.287 -0.079 0.000 1.050 718 K CB 0.082 32.539 32.500 -0.071 0.000 0.889 718 K HN 1.413 nan 8.250 nan 0.000 0.484 719 G N 1.989 110.745 108.800 -0.074 0.000 2.205 719 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.261 719 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.261 719 G C 0.105 174.981 174.900 -0.039 0.000 0.980 719 G CA 0.438 45.508 45.100 -0.051 0.000 0.632 719 G HN 0.670 nan 8.290 nan 0.000 0.533 720 E N 0.786 120.968 120.200 -0.031 0.000 2.366 720 E HA 0.543 4.893 4.350 -0.001 0.000 0.266 720 E C 0.303 176.876 176.600 -0.045 0.000 1.051 720 E CA -0.403 55.987 56.400 -0.016 0.000 0.884 720 E CB 0.382 30.091 29.700 0.016 0.000 1.006 720 E HN 0.367 nan 8.360 nan 0.000 0.417 721 K N 1.337 121.656 120.400 -0.134 0.000 2.203 721 K HA 0.754 5.074 4.320 -0.001 0.000 0.251 721 K C -1.144 175.316 176.600 -0.234 0.000 0.944 721 K CA -0.857 55.252 56.287 -0.297 0.000 0.829 721 K CB 2.077 34.123 32.500 -0.757 0.000 1.125 721 K HN 0.513 nan 8.250 nan 0.000 0.430 722 A N 1.773 124.496 122.820 -0.163 0.000 2.610 722 A HA 0.417 4.736 4.320 -0.001 0.000 0.291 722 A C -1.528 176.039 177.584 -0.029 0.000 1.086 722 A CA -1.007 51.006 52.037 -0.040 0.000 0.677 722 A CB 1.121 20.125 19.000 0.005 0.000 1.278 722 A HN 0.663 nan 8.150 nan 0.000 0.414 723 N N 0.088 118.803 118.700 0.026 0.000 2.499 723 N HA 0.529 5.268 4.740 -0.001 0.000 0.281 723 N C -0.943 174.555 175.510 -0.020 0.000 1.098 723 N CA 0.039 53.099 53.050 0.016 0.000 0.979 723 N CB 1.694 40.210 38.487 0.049 0.000 1.121 723 N HN 0.408 nan 8.380 nan 0.000 0.466 724 V N 2.481 122.371 119.914 -0.040 0.000 2.656 724 V HA 0.324 4.443 4.120 -0.001 0.000 0.307 724 V C 0.323 176.388 176.094 -0.049 0.000 1.051 724 V CA -0.822 61.437 62.300 -0.068 0.000 0.893 724 V CB 2.198 33.949 31.823 -0.121 0.000 0.999 724 V HN 0.470 nan 8.190 nan 0.000 0.426 725 L N 4.361 125.555 121.223 -0.048 0.000 2.462 725 L HA 0.236 4.575 4.340 -0.001 0.000 0.283 725 L C 1.090 177.933 176.870 -0.044 0.000 1.166 725 L CA 0.130 54.948 54.840 -0.037 0.000 0.964 725 L CB 0.450 42.490 42.059 -0.031 0.000 1.294 725 L HN 0.666 nan 8.230 nan 0.000 0.449 726 I N 1.589 122.135 120.570 -0.039 0.000 3.226 726 I HA 0.273 4.442 4.170 -0.001 0.000 0.277 726 I C 0.990 177.090 176.117 -0.028 0.000 1.243 726 I CA 0.452 61.728 61.300 -0.040 0.000 1.459 726 I CB 0.119 38.097 38.000 -0.036 0.000 1.093 726 I HN 0.580 nan 8.210 nan 0.000 0.453 727 G N -1.520 107.268 108.800 -0.021 0.000 2.321 727 G HA2 0.423 4.382 3.960 -0.001 0.000 0.339 727 G HA3 0.423 4.382 3.960 -0.001 0.000 0.339 727 G C -0.090 174.805 174.900 -0.008 0.000 1.518 727 G CA 0.033 45.123 45.100 -0.015 0.000 0.994 727 G HN 0.670 nan 8.290 nan 0.000 0.668 728 Q N -1.294 118.503 119.800 -0.006 0.000 2.434 728 Q HA 0.293 4.633 4.340 -0.001 0.000 0.299 728 Q C 2.306 178.306 176.000 -0.001 0.000 1.286 728 Q CA 2.319 58.121 55.803 -0.002 0.000 0.872 728 Q CB -2.078 26.662 28.738 0.002 0.000 1.193 728 Q HN 3.108 nan 8.270 nan 0.000 0.466 729 G N -1.556 107.242 108.800 -0.004 0.000 2.162 729 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.260 729 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.260 729 G C 0.053 174.951 174.900 -0.002 0.000 0.976 729 G CA 0.513 45.612 45.100 -0.003 0.000 0.655 729 G HN 1.209 nan 8.290 nan 0.000 0.533 730 D N -0.219 120.179 120.400 -0.003 0.000 2.225 730 D HA 0.541 5.180 4.640 -0.001 0.000 0.248 730 D C 0.120 176.417 176.300 -0.006 0.000 1.096 730 D CA 0.005 54.003 54.000 -0.002 0.000 0.863 730 D CB 1.614 42.413 40.800 -0.002 0.000 1.156 730 D HN 0.134 nan 8.370 nan 0.000 0.450 731 V N 3.944 123.857 119.914 -0.002 0.000 2.487 731 V HA 0.532 4.651 4.120 -0.001 0.000 0.298 731 V C -0.077 176.018 176.094 0.002 0.000 1.028 731 V CA -0.793 61.506 62.300 -0.003 0.000 0.860 731 V CB 1.449 33.273 31.823 0.003 0.000 0.991 731 V HN 0.427 nan 8.190 nan 0.000 0.427 732 V N 2.933 122.843 119.914 -0.005 0.000 3.001 732 V HA 0.770 4.889 4.120 -0.001 0.000 0.314 732 V C -0.761 175.332 176.094 -0.002 0.000 1.099 732 V CA -1.159 61.141 62.300 -0.000 0.000 0.989 732 V CB 2.040 33.859 31.823 -0.006 0.000 1.040 732 V HN 0.669 nan 8.190 nan 0.000 0.434 733 L N 3.748 124.974 121.223 0.006 0.000 2.326 733 L HA 0.773 5.112 4.340 -0.001 0.000 0.278 733 L C -0.035 176.820 176.870 -0.025 0.000 1.092 733 L CA 0.336 55.170 54.840 -0.010 0.000 0.810 733 L CB 1.305 43.368 42.059 0.006 0.000 1.153 733 L HN 1.000 nan 8.230 nan 0.000 0.439 734 V N 3.204 123.093 119.914 -0.041 0.000 3.074 734 V HA 0.680 4.799 4.120 -0.001 0.000 0.314 734 V C -0.706 175.401 176.094 0.023 0.000 1.117 734 V CA -0.886 61.422 62.300 0.013 0.000 1.014 734 V CB 1.971 33.805 31.823 0.019 0.000 1.057 734 V HN 0.931 nan 8.190 nan 0.000 0.438 735 M N 2.564 122.224 119.600 0.101 0.000 2.327 735 M HA 0.589 5.068 4.480 -0.001 0.000 0.298 735 M C -0.828 175.530 176.300 0.096 0.000 1.065 735 M CA -0.873 54.462 55.300 0.057 0.000 0.916 735 M CB 1.932 34.520 32.600 -0.021 0.000 1.630 735 M HN 0.926 nan 8.290 nan 0.000 0.442 736 K N 4.414 124.796 120.400 -0.029 0.000 2.383 736 K HA 0.223 4.542 4.320 -0.001 0.000 0.286 736 K C -0.707 175.707 176.600 -0.310 0.000 1.051 736 K CA 0.236 56.231 56.287 -0.487 0.000 0.974 736 K CB 0.488 32.759 32.500 -0.382 0.000 0.968 736 K HN 0.610 nan 8.250 nan 0.000 0.475 737 R N 3.698 123.993 120.500 -0.341 0.000 2.694 737 R HA 0.027 4.366 4.340 -0.001 0.000 0.268 737 R C 0.674 176.879 176.300 -0.158 0.000 1.061 737 R CA -0.011 55.978 56.100 -0.184 0.000 1.133 737 R CB 0.416 30.627 30.300 -0.148 0.000 1.020 737 R HN 0.609 nan 8.270 nan 0.000 0.475 738 K N 1.061 121.402 120.400 -0.098 0.000 2.296 738 K HA -0.032 4.287 4.320 -0.001 0.000 0.200 738 K C 0.958 177.517 176.600 -0.068 0.000 1.048 738 K CA 0.950 57.191 56.287 -0.076 0.000 0.966 738 K CB 0.347 32.817 32.500 -0.049 0.000 0.754 738 K HN 0.518 nan 8.250 nan 0.000 0.466 739 R N 1.314 121.774 120.500 -0.066 0.000 2.750 739 R HA 0.282 4.622 4.340 -0.001 0.000 0.281 739 R C -1.351 174.912 176.300 -0.061 0.000 0.972 739 R CA -0.838 55.230 56.100 -0.053 0.000 0.912 739 R CB 0.445 30.724 30.300 -0.035 0.000 1.187 739 R HN -0.046 nan 8.270 nan 0.000 0.464 740 D N 0.662 121.031 120.400 -0.051 0.000 2.255 740 D HA 0.652 5.291 4.640 -0.001 0.000 0.249 740 D C 0.022 176.304 176.300 -0.029 0.000 1.078 740 D CA 0.628 54.600 54.000 -0.047 0.000 0.896 740 D CB 1.654 42.431 40.800 -0.039 0.000 1.194 740 D HN 0.658 nan 8.370 nan 0.000 0.429 741 S N 0.000 115.685 115.700 -0.025 0.000 2.498 741 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 741 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 741 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 741 S HN 0.000 nan 8.310 nan 0.000 0.517