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 2i0v_1_A DATA FIRST_RESID 544 DATA SEQUENCE PKYQVRWKII ESYEGNSYTF IDPTQLPYNE KWEFPRNNLQ FGKTLGAGAF DATA SEQUENCE GKVVEATAFG LGKEDAVLKV AVKMLKSTAH ADEKEALMSE LKIMSHLGQH DATA SEQUENCE ENIVNLLGAC THGGPVLVIT EYCCYGDLLN FLRRKRXXXX XXXXXXXXXX DATA SEQUENCE XXQLSSXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXR DLLHFSSQVA QGMAFLASKN CIHRDVAARN VLLTNGHVAK DATA SEQUENCE IGDFGLARDI MNDSNYIVKG XARLPVKWMA PESIFDCVYT VQSDVWSYGI DATA SEQUENCE LLWEIFSLGL NPYPGILVNS KFYKLVKDGY QMAQPAFAPK NIYSIMQACW DATA SEQUENCE ALEPTHRPTF QQICSFLQEQ AQE 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 544 P HA 0.000 nan 4.420 nan 0.000 0.216 544 P C 0.000 177.528 177.300 0.380 0.000 1.155 544 P CA 0.000 63.188 63.100 0.146 0.000 0.800 544 P CB 0.000 31.706 31.700 0.010 0.000 0.726 545 K N 1.834 122.436 120.400 0.337 0.000 2.156 545 K HA 0.335 4.676 4.320 0.036 0.000 0.271 545 K C 0.399 177.063 176.600 0.106 0.000 0.995 545 K CA -0.668 55.773 56.287 0.256 0.000 0.890 545 K CB 1.235 33.798 32.500 0.106 0.000 1.073 545 K HN 0.584 nan 8.250 nan 0.000 0.454 546 Y N 3.624 123.530 120.300 -0.655 0.000 2.044 546 Y HA -0.292 4.279 4.550 0.035 0.000 0.264 546 Y C -0.143 175.462 175.900 -0.492 0.000 1.111 546 Y CA 1.445 58.776 58.100 -1.282 0.000 1.088 546 Y CB 0.249 38.029 38.460 -1.134 0.000 0.981 546 Y HN 0.752 nan 8.280 nan 0.000 0.478 547 Q N -0.095 119.650 119.800 -0.092 0.000 3.185 547 Q HA -0.158 4.204 4.340 0.036 0.000 0.034 547 Q C -1.286 174.658 176.000 -0.093 0.000 1.683 547 Q CA 0.246 55.981 55.803 -0.113 0.000 0.263 547 Q CB -0.453 28.266 28.738 -0.031 0.000 0.583 547 Q HN 0.321 nan 8.270 nan 0.000 0.322 548 V N 3.513 123.311 119.914 -0.193 0.000 2.607 548 V HA 0.236 4.378 4.120 0.036 0.000 0.289 548 V C 1.314 177.365 176.094 -0.071 0.000 1.053 548 V CA -0.532 61.676 62.300 -0.154 0.000 0.996 548 V CB 1.451 33.161 31.823 -0.188 0.000 0.995 548 V HN 0.702 nan 8.190 nan 0.000 0.476 549 R N 1.410 121.882 120.500 -0.047 0.000 2.051 549 R HA 0.024 4.386 4.340 0.036 0.000 0.225 549 R C 0.312 176.671 176.300 0.099 0.000 1.155 549 R CA 0.510 56.614 56.100 0.007 0.000 0.945 549 R CB -0.211 30.102 30.300 0.023 0.000 0.840 549 R HN 0.647 nan 8.270 nan 0.000 0.432 550 W N 2.526 123.700 121.300 -0.208 0.000 2.293 550 W HA 0.065 4.747 4.660 0.037 0.000 0.342 550 W C 0.779 177.223 176.519 -0.125 0.000 1.274 550 W CA 0.225 57.459 57.345 -0.184 0.000 1.290 550 W CB -0.165 29.179 29.460 -0.194 0.000 1.176 550 W HN 0.002 nan 8.180 nan 0.000 0.570 551 K N 2.585 123.023 120.400 0.063 0.000 2.527 551 K HA 0.441 4.782 4.320 0.036 0.000 0.260 551 K C -1.439 175.150 176.600 -0.019 0.000 0.937 551 K CA -0.804 55.490 56.287 0.012 0.000 0.826 551 K CB 1.488 33.979 32.500 -0.014 0.000 1.359 551 K HN 0.149 nan 8.250 nan 0.000 0.434 552 I N 5.922 126.477 120.570 -0.024 0.000 2.336 552 I HA 0.350 4.542 4.170 0.036 0.000 0.292 552 I C 0.382 176.460 176.117 -0.065 0.000 0.991 552 I CA -0.616 60.658 61.300 -0.043 0.000 1.227 552 I CB 0.832 38.801 38.000 -0.051 0.000 1.366 552 I HN 0.609 nan 8.210 nan 0.000 0.466 553 I N 3.497 124.018 120.570 -0.082 0.000 3.237 553 I HA 0.595 4.787 4.170 0.036 0.000 0.308 553 I C -0.247 175.759 176.117 -0.184 0.000 1.093 553 I CA -0.933 60.301 61.300 -0.110 0.000 1.001 553 I CB 1.808 39.755 38.000 -0.089 0.000 1.245 553 I HN 0.490 nan 8.210 nan 0.000 0.485 554 E N 1.720 121.769 120.200 -0.251 0.000 2.109 554 E HA 0.458 4.830 4.350 0.036 0.000 0.278 554 E C -0.989 175.255 176.600 -0.593 0.000 0.954 554 E CA -0.606 55.525 56.400 -0.449 0.000 0.779 554 E CB 1.584 31.010 29.700 -0.457 0.000 1.093 554 E HN 0.548 nan 8.360 nan 0.000 0.401 555 S N 2.910 118.231 115.700 -0.632 0.000 2.521 555 S HA 0.416 4.908 4.470 0.036 0.000 0.295 555 S C -0.831 173.396 174.600 -0.622 0.000 1.098 555 S CA -0.407 57.481 58.200 -0.521 0.000 0.999 555 S CB 0.604 63.651 63.200 -0.254 0.000 1.034 555 S HN 0.510 nan 8.310 nan 0.000 0.483 556 Y N 1.961 122.154 120.300 -0.178 0.000 2.610 556 Y HA 0.414 4.986 4.550 0.036 0.000 0.234 556 Y C 2.277 178.151 175.900 -0.044 0.000 1.050 556 Y CA 0.026 58.032 58.100 -0.157 0.000 1.381 556 Y CB -0.922 37.468 38.460 -0.117 0.000 1.187 556 Y HN 0.600 nan 8.280 nan 0.000 0.495 557 E N 1.128 121.424 120.200 0.161 0.000 2.352 557 E HA -0.140 4.232 4.350 0.036 0.000 0.203 557 E C 1.021 177.658 176.600 0.062 0.000 1.024 557 E CA 0.937 57.394 56.400 0.095 0.000 0.842 557 E CB -0.672 29.066 29.700 0.064 0.000 0.753 557 E HN 0.448 nan 8.360 nan 0.000 0.508 558 G N 0.812 109.632 108.800 0.033 0.000 2.732 558 G HA2 -0.152 3.830 3.960 0.036 0.000 0.244 558 G HA3 -0.152 3.830 3.960 0.036 0.000 0.244 558 G C 0.408 175.335 174.900 0.046 0.000 1.226 558 G CA -0.313 44.797 45.100 0.017 0.000 0.860 558 G HN 0.107 nan 8.290 nan 0.000 0.583 559 N N -0.841 117.884 118.700 0.043 0.000 2.375 559 N HA 0.220 4.982 4.740 0.036 0.000 0.220 559 N C -0.309 175.248 175.510 0.077 0.000 1.170 559 N CA 0.247 53.334 53.050 0.062 0.000 0.833 559 N CB 0.208 38.727 38.487 0.054 0.000 1.069 559 N HN 0.343 nan 8.380 nan 0.000 0.479 560 S N -0.355 115.393 115.700 0.081 0.000 2.584 560 S HA 0.192 4.684 4.470 0.036 0.000 0.280 560 S C -1.943 172.715 174.600 0.097 0.000 1.162 560 S CA -0.672 57.591 58.200 0.106 0.000 0.951 560 S CB 0.083 63.321 63.200 0.064 0.000 1.108 560 S HN 0.259 nan 8.310 nan 0.000 0.464 561 Y N 2.965 123.242 120.300 -0.039 0.000 2.342 561 Y HA 0.525 5.097 4.550 0.036 0.000 0.334 561 Y C 0.294 175.993 175.900 -0.334 0.000 1.067 561 Y CA -0.261 57.691 58.100 -0.247 0.000 1.128 561 Y CB 1.559 39.732 38.460 -0.478 0.000 1.200 561 Y HN 0.529 nan 8.280 nan 0.000 0.464 562 T N 8.231 122.559 114.554 -0.376 0.000 2.794 562 T HA 0.156 4.528 4.350 0.036 0.000 0.304 562 T C 0.388 175.035 174.700 -0.088 0.000 0.973 562 T CA -0.004 62.002 62.100 -0.157 0.000 0.972 562 T CB -0.304 68.433 68.868 -0.220 0.000 0.952 562 T HN 0.603 nan 8.240 nan 0.000 0.509 563 F N 3.316 123.477 119.950 0.352 0.000 2.664 563 F HA 0.352 4.900 4.527 0.035 0.000 0.296 563 F C 1.064 176.967 175.800 0.171 0.000 1.125 563 F CA -0.265 57.942 58.000 0.346 0.000 1.444 563 F CB 0.025 39.169 39.000 0.240 0.000 1.114 563 F HN 0.491 nan 8.300 nan 0.000 0.576 564 I N -3.660 117.057 120.570 0.246 0.000 3.066 564 I HA 0.475 4.666 4.170 0.036 0.000 0.307 564 I C -1.802 174.298 176.117 -0.029 0.000 1.366 564 I CA -1.089 60.274 61.300 0.105 0.000 0.972 564 I CB 2.422 40.483 38.000 0.103 0.000 1.307 564 I HN -0.275 nan 8.210 nan 0.000 0.470 565 D N 5.319 125.690 120.400 -0.049 0.000 2.464 565 D HA 0.439 5.101 4.640 0.036 0.000 0.243 565 D C -1.579 174.663 176.300 -0.098 0.000 1.104 565 D CA -2.095 51.848 54.000 -0.096 0.000 0.883 565 D CB 1.550 42.316 40.800 -0.057 0.000 1.050 565 D HN 0.349 nan 8.370 nan 0.000 0.524 566 P HA -0.314 nan 4.420 nan 0.000 0.218 566 P C 1.358 178.640 177.300 -0.031 0.000 1.165 566 P CA 1.940 64.980 63.100 -0.100 0.000 0.922 566 P CB -0.383 31.228 31.700 -0.148 0.000 0.794 567 T N -2.996 111.535 114.554 -0.038 0.000 2.869 567 T HA -0.212 4.159 4.350 0.036 0.000 0.270 567 T C 1.996 176.683 174.700 -0.021 0.000 1.082 567 T CA 1.136 63.220 62.100 -0.026 0.000 1.123 567 T CB -0.852 67.993 68.868 -0.039 0.000 0.856 567 T HN 0.040 nan 8.240 nan 0.000 0.499 568 Q N -0.310 119.476 119.800 -0.023 0.000 2.167 568 Q HA 0.112 4.474 4.340 0.036 0.000 0.202 568 Q C 1.711 177.703 176.000 -0.013 0.000 0.970 568 Q CA 0.925 56.718 55.803 -0.017 0.000 0.855 568 Q CB 0.003 28.732 28.738 -0.015 0.000 0.911 568 Q HN 0.467 nan 8.270 nan 0.000 0.438 569 L N -1.963 119.255 121.223 -0.007 0.000 1.998 569 L HA 0.232 4.593 4.340 0.036 0.000 0.194 569 L C -1.723 175.143 176.870 -0.007 0.000 1.198 569 L CA -0.049 54.780 54.840 -0.018 0.000 1.134 569 L CB -1.238 40.802 42.059 -0.031 0.000 2.366 569 L HN -0.089 nan 8.230 nan 0.000 0.504 570 P HA -0.121 nan 4.420 nan 0.000 0.271 570 P C -0.623 176.818 177.300 0.235 0.000 1.179 570 P CA 1.077 64.250 63.100 0.122 0.000 0.766 570 P CB 0.106 31.889 31.700 0.139 0.000 0.789 571 Y N -0.539 119.822 120.300 0.102 0.000 2.991 571 Y HA 0.218 4.783 4.550 0.025 0.000 0.289 571 Y C -0.069 175.928 175.900 0.161 0.000 1.008 571 Y CA -1.130 57.039 58.100 0.115 0.000 1.266 571 Y CB -1.703 36.817 38.460 0.100 0.000 1.401 571 Y HN 0.271 nan 8.280 nan 0.000 0.587 572 N N 3.488 122.416 118.700 0.380 0.000 1.874 572 N HA -0.217 4.545 4.740 0.036 0.000 0.333 572 N C 0.526 176.042 175.510 0.011 0.000 1.214 572 N CA 1.062 54.215 53.050 0.170 0.000 0.856 572 N CB 0.311 38.963 38.487 0.274 0.000 1.109 572 N HN 0.616 nan 8.380 nan 0.000 0.525 573 E N 2.426 122.474 120.200 -0.253 0.000 2.461 573 E HA -0.082 4.290 4.350 0.036 0.000 0.196 573 E C 0.620 177.175 176.600 -0.074 0.000 1.129 573 E CA 0.287 56.573 56.400 -0.190 0.000 0.902 573 E CB 0.151 29.663 29.700 -0.312 0.000 0.963 573 E HN 0.524 nan 8.360 nan 0.000 0.503 574 K N -1.073 119.267 120.400 -0.100 0.000 2.387 574 K HA 0.025 4.367 4.320 0.036 0.000 0.198 574 K C 0.738 177.171 176.600 -0.278 0.000 1.022 574 K CA -0.078 56.090 56.287 -0.198 0.000 1.128 574 K CB 0.285 32.614 32.500 -0.286 0.000 0.853 574 K HN 0.110 nan 8.250 nan 0.000 0.523 575 W N 0.802 122.120 121.300 0.029 0.000 2.993 575 W HA 0.149 4.828 4.660 0.032 0.000 0.290 575 W C 0.347 176.914 176.519 0.080 0.000 1.203 575 W CA -0.672 56.704 57.345 0.053 0.000 1.582 575 W CB 0.618 30.102 29.460 0.040 0.000 1.033 575 W HN -0.026 nan 8.180 nan 0.000 0.594 576 E N 1.278 121.633 120.200 0.258 0.000 2.481 576 E HA 0.038 4.410 4.350 0.036 0.000 0.263 576 E C -1.060 175.694 176.600 0.257 0.000 0.992 576 E CA 0.571 57.096 56.400 0.209 0.000 0.938 576 E CB 0.147 29.927 29.700 0.135 0.000 0.933 576 E HN 0.020 nan 8.360 nan 0.000 0.453 577 F N 4.000 123.994 119.950 0.072 0.000 2.601 577 F HA 0.469 5.016 4.527 0.033 0.000 0.309 577 F C -2.398 173.423 175.800 0.036 0.000 1.089 577 F CA -2.555 55.476 58.000 0.053 0.000 0.940 577 F CB 2.044 41.078 39.000 0.057 0.000 1.273 577 F HN 0.355 nan 8.300 nan 0.000 0.450 578 P HA 0.184 nan 4.420 nan 0.000 0.269 578 P C -0.144 177.186 177.300 0.050 0.000 1.263 578 P CA -0.102 62.889 63.100 -0.182 0.000 0.813 578 P CB 0.429 31.935 31.700 -0.324 0.000 0.868 579 R N 2.780 123.347 120.500 0.113 0.000 2.303 579 R HA -0.082 4.280 4.340 0.036 0.000 0.225 579 R C 0.350 176.670 176.300 0.033 0.000 1.114 579 R CA 1.118 57.281 56.100 0.105 0.000 1.007 579 R CB -0.548 29.783 30.300 0.051 0.000 0.861 579 R HN 0.259 nan 8.270 nan 0.000 0.471 580 N N 0.756 119.471 118.700 0.026 0.000 2.313 580 N HA 0.009 4.771 4.740 0.036 0.000 0.207 580 N C -0.515 175.044 175.510 0.082 0.000 1.141 580 N CA 0.246 53.307 53.050 0.018 0.000 0.830 580 N CB 0.647 39.133 38.487 -0.001 0.000 1.008 580 N HN 0.411 nan 8.380 nan 0.000 0.481 581 N N -0.268 118.521 118.700 0.148 0.000 2.167 581 N HA 0.149 4.911 4.740 0.036 0.000 0.234 581 N C -1.155 174.464 175.510 0.181 0.000 1.312 581 N CA -0.178 53.062 53.050 0.317 0.000 0.861 581 N CB 0.952 39.556 38.487 0.196 0.000 1.217 581 N HN -0.029 nan 8.380 nan 0.000 0.504 582 L N 1.361 122.615 121.223 0.053 0.000 2.305 582 L HA 0.435 4.797 4.340 0.036 0.000 0.284 582 L C -0.424 176.296 176.870 -0.251 0.000 1.013 582 L CA -0.468 54.272 54.840 -0.167 0.000 0.819 582 L CB 1.565 43.575 42.059 -0.082 0.000 1.227 582 L HN 0.078 nan 8.230 nan 0.000 0.417 583 Q N 3.370 122.991 119.800 -0.297 0.000 2.347 583 Q HA 0.402 4.764 4.340 0.036 0.000 0.262 583 Q C -1.142 174.861 176.000 0.004 0.000 0.980 583 Q CA -0.682 55.046 55.803 -0.125 0.000 0.867 583 Q CB 0.788 29.551 28.738 0.042 0.000 1.242 583 Q HN 0.343 nan 8.270 nan 0.000 0.453 584 F N 2.672 122.591 119.950 -0.051 0.000 2.578 584 F HA 0.231 4.778 4.527 0.033 0.000 0.381 584 F C 1.153 176.915 175.800 -0.064 0.000 1.069 584 F CA 0.124 58.086 58.000 -0.063 0.000 1.231 584 F CB 0.316 39.292 39.000 -0.039 0.000 1.086 584 F HN 0.675 nan 8.300 nan 0.000 0.564 585 G N 3.937 112.796 108.800 0.098 0.000 2.882 585 G HA2 0.374 4.356 3.960 0.036 0.000 0.164 585 G HA3 0.374 4.356 3.960 0.036 0.000 0.164 585 G C -0.245 174.637 174.900 -0.031 0.000 1.429 585 G CA -0.741 44.356 45.100 -0.004 0.000 1.059 585 G HN 0.559 nan 8.290 nan 0.000 0.581 586 K N -1.204 119.158 120.400 -0.062 0.000 2.127 586 K HA 0.496 4.838 4.320 0.036 0.000 0.240 586 K C -0.763 175.777 176.600 -0.100 0.000 1.024 586 K CA -0.420 55.827 56.287 -0.067 0.000 0.918 586 K CB 0.661 33.132 32.500 -0.049 0.000 1.108 586 K HN 0.154 nan 8.250 nan 0.000 0.485 587 T N 1.962 116.457 114.554 -0.098 0.000 2.723 587 T HA 0.173 4.545 4.350 0.036 0.000 0.297 587 T C 1.179 175.828 174.700 -0.084 0.000 0.925 587 T CA -0.429 61.603 62.100 -0.114 0.000 1.030 587 T CB 0.031 68.834 68.868 -0.109 0.000 0.905 587 T HN 0.470 nan 8.240 nan 0.000 0.502 588 L N 2.810 123.983 121.223 -0.083 0.000 2.141 588 L HA 0.210 4.572 4.340 0.036 0.000 0.209 588 L C 1.470 178.294 176.870 -0.076 0.000 1.094 588 L CA 0.520 55.322 54.840 -0.062 0.000 0.763 588 L CB -0.280 41.746 42.059 -0.056 0.000 0.908 588 L HN 0.734 nan 8.230 nan 0.000 0.437 589 G N -1.721 107.027 108.800 -0.087 0.000 2.356 589 G HA2 0.631 4.613 3.960 0.036 0.000 0.294 589 G HA3 0.631 4.613 3.960 0.036 0.000 0.294 589 G C -2.168 172.680 174.900 -0.086 0.000 1.423 589 G CA 0.068 45.120 45.100 -0.080 0.000 0.806 589 G HN 0.174 nan 8.290 nan 0.000 0.527 590 A N -1.581 121.192 122.820 -0.079 0.000 2.586 590 A HA 1.052 5.394 4.320 0.036 0.000 0.291 590 A C -0.116 177.416 177.584 -0.087 0.000 1.062 590 A CA 0.422 52.408 52.037 -0.085 0.000 0.666 590 A CB 1.298 20.245 19.000 -0.087 0.000 1.281 590 A HN 2.460 nan 8.150 nan 0.000 0.421 591 G N -1.493 107.247 108.800 -0.100 0.000 2.827 591 G HA2 0.693 4.675 3.960 0.036 0.000 0.296 591 G HA3 0.693 4.675 3.960 0.036 0.000 0.296 591 G C 0.569 175.368 174.900 -0.169 0.000 1.362 591 G CA 0.243 45.268 45.100 -0.125 0.000 0.809 591 G HN 1.953 nan 8.290 nan 0.000 0.522 592 A N -1.125 121.535 122.820 -0.266 0.000 2.292 592 A HA 0.323 4.664 4.320 0.036 0.000 0.209 592 A C 1.005 178.204 177.584 -0.643 0.000 1.209 592 A CA 1.250 53.018 52.037 -0.448 0.000 0.746 592 A CB -0.678 17.975 19.000 -0.579 0.000 0.764 592 A HN 0.512 nan 8.150 nan 0.000 0.492 593 F N -2.816 117.018 119.950 -0.194 0.000 2.815 593 F HA 0.421 4.969 4.527 0.035 0.000 0.328 593 F C 1.263 176.952 175.800 -0.185 0.000 0.982 593 F CA 0.386 58.251 58.000 -0.225 0.000 1.154 593 F CB 0.868 39.591 39.000 -0.462 0.000 0.980 593 F HN 0.363 nan 8.300 nan 0.000 0.603 594 G N 0.560 109.352 108.800 -0.013 0.000 2.348 594 G HA2 0.448 4.430 3.960 0.036 0.000 0.296 594 G HA3 0.448 4.430 3.960 0.036 0.000 0.296 594 G C -1.939 172.918 174.900 -0.072 0.000 1.258 594 G CA -0.773 44.304 45.100 -0.038 0.000 0.868 594 G HN 0.031 nan 8.290 nan 0.000 0.488 595 K N -2.115 118.237 120.400 -0.080 0.000 2.522 595 K HA 0.817 5.159 4.320 0.036 0.000 0.275 595 K C -1.753 174.779 176.600 -0.113 0.000 1.006 595 K CA -1.020 55.206 56.287 -0.101 0.000 0.890 595 K CB 2.441 34.870 32.500 -0.119 0.000 1.475 595 K HN 1.473 nan 8.250 nan 0.000 0.441 596 V N 0.779 120.618 119.914 -0.124 0.000 2.569 596 V HA 0.661 4.803 4.120 0.036 0.000 0.301 596 V C -1.239 174.765 176.094 -0.150 0.000 1.044 596 V CA -0.353 61.870 62.300 -0.128 0.000 0.874 596 V CB 1.517 33.277 31.823 -0.104 0.000 1.002 596 V HN 0.782 nan 8.190 nan 0.000 0.424 597 V N 2.567 122.364 119.914 -0.194 0.000 2.864 597 V HA 0.691 4.833 4.120 0.036 0.000 0.314 597 V C 0.087 176.088 176.094 -0.154 0.000 1.073 597 V CA -0.698 61.478 62.300 -0.206 0.000 0.956 597 V CB 1.748 33.360 31.823 -0.351 0.000 1.023 597 V HN 1.073 nan 8.190 nan 0.000 0.435 598 E N 1.228 121.347 120.200 -0.135 0.000 2.410 598 E HA 0.590 4.962 4.350 0.036 0.000 0.255 598 E C -0.123 176.398 176.600 -0.130 0.000 1.194 598 E CA 0.421 56.712 56.400 -0.180 0.000 0.955 598 E CB 1.243 30.800 29.700 -0.238 0.000 0.988 598 E HN 1.407 nan 8.360 nan 0.000 0.461 599 A N 1.069 123.784 122.820 -0.175 0.000 2.522 599 A HA 0.359 4.701 4.320 0.036 0.000 0.294 599 A C -1.300 176.162 177.584 -0.202 0.000 1.001 599 A CA -0.721 51.263 52.037 -0.089 0.000 0.642 599 A CB 1.411 20.449 19.000 0.063 0.000 1.326 599 A HN 0.465 nan 8.150 nan 0.000 0.435 600 T N 1.431 115.838 114.554 -0.245 0.000 2.786 600 T HA 0.680 5.051 4.350 0.036 0.000 0.283 600 T C -0.035 174.254 174.700 -0.686 0.000 0.992 600 T CA 0.359 62.239 62.100 -0.367 0.000 0.954 600 T CB 1.485 70.204 68.868 -0.248 0.000 0.934 600 T HN 1.707 nan 8.240 nan 0.000 0.440 601 A N 3.562 126.069 122.820 -0.521 0.000 2.249 601 A HA 0.711 5.052 4.320 0.036 0.000 0.314 601 A C -0.420 177.004 177.584 -0.267 0.000 1.290 601 A CA -0.733 51.015 52.037 -0.482 0.000 0.893 601 A CB -0.159 18.561 19.000 -0.467 0.000 1.165 601 A HN 0.830 nan 8.150 nan 0.000 0.530 602 F N 2.044 122.125 119.950 0.218 0.000 2.413 602 F HA 0.486 5.034 4.527 0.036 0.000 0.359 602 F C 1.394 177.327 175.800 0.223 0.000 1.122 602 F CA 0.548 58.645 58.000 0.163 0.000 1.160 602 F CB 1.033 40.090 39.000 0.095 0.000 1.146 602 F HN 0.909 nan 8.300 nan 0.000 0.514 603 G N 4.139 113.126 108.800 0.313 0.000 2.417 603 G HA2 -0.256 3.726 3.960 0.036 0.000 0.291 603 G HA3 -0.256 3.726 3.960 0.036 0.000 0.291 603 G C -0.888 174.210 174.900 0.329 0.000 1.094 603 G CA -0.756 44.486 45.100 0.236 0.000 1.146 603 G HN 0.660 nan 8.290 nan 0.000 0.519 604 L N 0.807 122.204 121.223 0.289 0.000 2.282 604 L HA 0.670 5.032 4.340 0.036 0.000 0.288 604 L C 1.100 178.075 176.870 0.175 0.000 1.033 604 L CA 0.683 55.703 54.840 0.300 0.000 0.807 604 L CB 1.244 43.349 42.059 0.077 0.000 1.209 604 L HN 1.551 nan 8.230 nan 0.000 0.423 605 G N 3.505 112.411 108.800 0.177 0.000 2.582 605 G HA2 -0.209 3.773 3.960 0.036 0.000 0.222 605 G HA3 -0.209 3.773 3.960 0.036 0.000 0.222 605 G C 0.088 175.030 174.900 0.071 0.000 1.311 605 G CA -0.180 44.983 45.100 0.103 0.000 0.915 605 G HN 0.622 nan 8.290 nan 0.000 0.528 606 K N 0.346 120.770 120.400 0.041 0.000 2.426 606 K HA 0.078 4.420 4.320 0.036 0.000 0.193 606 K C 0.930 177.548 176.600 0.030 0.000 1.028 606 K CA 0.967 57.269 56.287 0.025 0.000 1.047 606 K CB 0.018 32.523 32.500 0.008 0.000 0.821 606 K HN 0.412 nan 8.250 nan 0.000 0.513 607 E N 1.242 121.467 120.200 0.042 0.000 2.569 607 E HA 0.042 4.414 4.350 0.036 0.000 0.205 607 E C -0.637 175.995 176.600 0.053 0.000 1.006 607 E CA -0.090 56.334 56.400 0.040 0.000 0.985 607 E CB 0.186 29.908 29.700 0.036 0.000 1.060 607 E HN 0.136 nan 8.360 nan 0.000 0.460 608 D N 0.298 120.738 120.400 0.067 0.000 2.845 608 D HA -0.235 4.427 4.640 0.036 0.000 0.229 608 D C 0.409 176.767 176.300 0.097 0.000 1.170 608 D CA 1.181 55.233 54.000 0.086 0.000 0.717 608 D CB -1.601 39.238 40.800 0.064 0.000 1.073 608 D HN 0.355 nan 8.370 nan 0.000 0.424 609 A N -0.366 122.507 122.820 0.088 0.000 2.521 609 A HA 0.303 4.645 4.320 0.036 0.000 0.237 609 A C 1.179 178.827 177.584 0.106 0.000 1.087 609 A CA 0.306 52.391 52.037 0.080 0.000 0.777 609 A CB 0.687 19.723 19.000 0.061 0.000 1.035 609 A HN 0.336 nan 8.150 nan 0.000 0.510 610 V N 1.330 121.302 119.914 0.098 0.000 2.841 610 V HA 0.148 4.290 4.120 0.036 0.000 0.363 610 V C -0.291 175.834 176.094 0.052 0.000 1.330 610 V CA -0.388 61.990 62.300 0.130 0.000 1.207 610 V CB -1.022 30.929 31.823 0.214 0.000 1.318 610 V HN 0.700 nan 8.190 nan 0.000 0.603 611 L N -1.415 119.816 121.223 0.013 0.000 2.476 611 L HA 0.432 4.794 4.340 0.036 0.000 0.264 611 L C 0.478 177.299 176.870 -0.083 0.000 1.224 611 L CA -0.194 54.635 54.840 -0.018 0.000 0.821 611 L CB -0.155 41.906 42.059 0.003 0.000 1.101 611 L HN 0.024 nan 8.230 nan 0.000 0.488 612 K N 0.139 120.484 120.400 -0.093 0.000 2.295 612 K HA 0.585 4.926 4.320 0.036 0.000 0.270 612 K C -0.532 175.979 176.600 -0.148 0.000 1.011 612 K CA -0.187 55.973 56.287 -0.212 0.000 0.953 612 K CB 0.968 33.257 32.500 -0.352 0.000 0.956 612 K HN 0.696 nan 8.250 nan 0.000 0.477 613 V N -1.798 117.990 119.914 -0.209 0.000 3.202 613 V HA 0.830 4.972 4.120 0.036 0.000 0.306 613 V C -1.540 174.517 176.094 -0.061 0.000 1.283 613 V CA -1.210 61.044 62.300 -0.076 0.000 1.065 613 V CB 1.804 33.549 31.823 -0.131 0.000 1.079 613 V HN 0.745 nan 8.190 nan 0.000 0.448 614 A N 1.001 123.829 122.820 0.013 0.000 2.311 614 A HA 0.807 5.149 4.320 0.036 0.000 0.306 614 A C -0.732 176.826 177.584 -0.044 0.000 1.189 614 A CA -0.610 51.431 52.037 0.006 0.000 0.791 614 A CB 1.319 20.347 19.000 0.047 0.000 1.172 614 A HN 1.378 nan 8.150 nan 0.000 0.481 615 V N 4.254 124.133 119.914 -0.058 0.000 2.334 615 V HA 0.159 4.301 4.120 0.036 0.000 0.267 615 V C 0.456 176.509 176.094 -0.069 0.000 1.040 615 V CA -0.332 61.939 62.300 -0.047 0.000 0.866 615 V CB 0.596 32.431 31.823 0.020 0.000 1.019 615 V HN 0.875 nan 8.190 nan 0.000 0.468 616 K N 6.175 126.540 120.400 -0.058 0.000 2.295 616 K HA 0.681 5.023 4.320 0.036 0.000 0.270 616 K C -0.207 176.369 176.600 -0.040 0.000 1.011 616 K CA 0.009 56.262 56.287 -0.056 0.000 0.953 616 K CB 0.772 33.242 32.500 -0.049 0.000 0.956 616 K HN 0.823 nan 8.250 nan 0.000 0.477 617 M N 0.639 120.215 119.600 -0.040 0.000 2.605 617 M HA 0.330 4.832 4.480 0.036 0.000 0.281 617 M C -1.881 174.412 176.300 -0.011 0.000 1.166 617 M CA -0.916 54.373 55.300 -0.019 0.000 0.875 617 M CB 0.995 33.576 32.600 -0.032 0.000 1.732 617 M HN 0.305 nan 8.290 nan 0.000 0.504 618 L N 1.624 122.859 121.223 0.020 0.000 2.400 618 L HA 0.629 4.991 4.340 0.036 0.000 0.264 618 L C 0.328 177.210 176.870 0.021 0.000 1.061 618 L CA -1.025 53.837 54.840 0.036 0.000 0.799 618 L CB 1.266 43.373 42.059 0.080 0.000 1.240 618 L HN 0.756 nan 8.230 nan 0.000 0.461 619 K N -0.415 120.002 120.400 0.028 0.000 2.179 619 K HA 0.190 4.532 4.320 0.036 0.000 0.238 619 K C 1.101 177.719 176.600 0.029 0.000 1.033 619 K CA -0.062 56.233 56.287 0.014 0.000 0.926 619 K CB 0.840 33.342 32.500 0.003 0.000 1.151 619 K HN 0.690 nan 8.250 nan 0.000 0.492 620 S N -0.580 115.133 115.700 0.021 0.000 2.395 620 S HA -0.105 4.387 4.470 0.036 0.000 0.225 620 S C 1.735 176.355 174.600 0.034 0.000 1.027 620 S CA 1.183 59.398 58.200 0.025 0.000 0.965 620 S CB -0.467 62.744 63.200 0.018 0.000 0.812 620 S HN 0.571 nan 8.310 nan 0.000 0.482 621 T N 2.940 117.515 114.554 0.036 0.000 2.946 621 T HA 0.178 4.549 4.350 0.036 0.000 0.271 621 T C 1.011 175.766 174.700 0.090 0.000 1.104 621 T CA 0.826 62.956 62.100 0.050 0.000 1.114 621 T CB -0.818 68.068 68.868 0.030 0.000 0.867 621 T HN 0.719 nan 8.240 nan 0.000 0.513 622 A N 1.608 124.485 122.820 0.094 0.000 2.583 622 A HA 0.213 4.555 4.320 0.036 0.000 0.231 622 A C 0.339 178.009 177.584 0.144 0.000 1.065 622 A CA 0.263 52.379 52.037 0.132 0.000 0.760 622 A CB 0.025 19.088 19.000 0.105 0.000 1.001 622 A HN 0.531 nan 8.150 nan 0.000 0.509 623 H N 0.086 119.201 119.070 0.075 0.000 2.928 623 H HA 0.504 5.091 4.556 0.051 0.000 0.371 623 H C 1.155 176.509 175.328 0.043 0.000 1.186 623 H CA 0.040 56.120 56.048 0.054 0.000 1.134 623 H CB 1.881 31.675 29.762 0.054 0.000 1.824 623 H HN 0.855 nan 8.280 nan 0.000 0.554 624 A N 3.081 125.936 122.820 0.058 0.000 1.865 624 A HA -0.402 3.940 4.320 0.036 0.000 0.244 624 A C 1.753 179.404 177.584 0.113 0.000 1.984 624 A CA 2.865 54.965 52.037 0.105 0.000 0.785 624 A CB -1.027 18.081 19.000 0.180 0.000 0.849 624 A HN 0.879 nan 8.150 nan 0.000 0.501 625 D N -0.575 119.918 120.400 0.156 0.000 2.156 625 D HA -0.192 4.470 4.640 0.036 0.000 0.190 625 D C 1.802 178.109 176.300 0.012 0.000 0.998 625 D CA 1.729 55.763 54.000 0.058 0.000 0.842 625 D CB -0.909 39.922 40.800 0.052 0.000 0.974 625 D HN 0.764 nan 8.370 nan 0.000 0.447 626 E N 0.630 120.871 120.200 0.068 0.000 2.048 626 E HA -0.244 4.128 4.350 0.036 0.000 0.202 626 E C 2.088 178.705 176.600 0.027 0.000 1.021 626 E CA 1.388 57.838 56.400 0.083 0.000 0.825 626 E CB -0.137 29.689 29.700 0.211 0.000 0.756 626 E HN 0.272 nan 8.360 nan 0.000 0.454 627 K N 0.434 120.863 120.400 0.049 0.000 2.089 627 K HA -0.254 4.088 4.320 0.036 0.000 0.210 627 K C 2.224 178.804 176.600 -0.033 0.000 1.048 627 K CA 1.555 57.851 56.287 0.016 0.000 0.926 627 K CB -0.122 32.385 32.500 0.011 0.000 0.714 627 K HN 0.180 nan 8.250 nan 0.000 0.448 628 E N 0.039 120.210 120.200 -0.049 0.000 2.158 628 E HA -0.105 4.267 4.350 0.036 0.000 0.191 628 E C 1.909 178.419 176.600 -0.151 0.000 0.982 628 E CA 0.624 56.980 56.400 -0.074 0.000 0.823 628 E CB 0.058 29.729 29.700 -0.050 0.000 0.766 628 E HN 0.316 nan 8.360 nan 0.000 0.468 629 A N 1.331 123.999 122.820 -0.253 0.000 1.883 629 A HA -0.197 4.145 4.320 0.036 0.000 0.217 629 A C 2.133 179.437 177.584 -0.466 0.000 1.186 629 A CA 1.295 53.055 52.037 -0.460 0.000 0.624 629 A CB -0.719 17.776 19.000 -0.842 0.000 0.822 629 A HN 0.372 nan 8.150 nan 0.000 0.444 630 L N -0.802 120.197 121.223 -0.372 0.000 2.043 630 L HA -0.182 4.179 4.340 0.036 0.000 0.212 630 L C 2.374 179.160 176.870 -0.140 0.000 1.075 630 L CA 2.086 56.812 54.840 -0.191 0.000 0.752 630 L CB -0.412 41.630 42.059 -0.030 0.000 0.891 630 L HN 0.348 nan 8.230 nan 0.000 0.432 631 M N -1.635 117.897 119.600 -0.114 0.000 2.254 631 M HA -0.101 4.401 4.480 0.036 0.000 0.265 631 M C 2.283 178.539 176.300 -0.073 0.000 1.066 631 M CA 1.159 56.416 55.300 -0.071 0.000 1.123 631 M CB -0.930 31.647 32.600 -0.037 0.000 1.388 631 M HN 0.266 nan 8.290 nan 0.000 0.425 632 S N 0.176 115.810 115.700 -0.109 0.000 2.447 632 S HA -0.131 4.361 4.470 0.036 0.000 0.233 632 S C 1.759 176.308 174.600 -0.086 0.000 1.006 632 S CA 0.933 59.078 58.200 -0.091 0.000 0.957 632 S CB -0.153 62.974 63.200 -0.122 0.000 0.773 632 S HN 0.507 nan 8.310 nan 0.000 0.507 633 E N 0.579 120.704 120.200 -0.125 0.000 2.230 633 E HA 0.087 4.459 4.350 0.036 0.000 0.192 633 E C 1.930 178.471 176.600 -0.099 0.000 0.987 633 E CA 0.172 56.501 56.400 -0.119 0.000 0.841 633 E CB 0.017 29.611 29.700 -0.177 0.000 0.783 633 E HN 0.409 nan 8.360 nan 0.000 0.481 634 L N 0.762 121.925 121.223 -0.100 0.000 2.068 634 L HA -0.117 4.245 4.340 0.036 0.000 0.204 634 L C 2.160 178.979 176.870 -0.085 0.000 1.076 634 L CA 1.190 55.954 54.840 -0.126 0.000 0.753 634 L CB -0.106 41.887 42.059 -0.111 0.000 0.910 634 L HN 0.039 nan 8.230 nan 0.000 0.439 635 K N 0.133 120.525 120.400 -0.014 0.000 2.032 635 K HA -0.212 4.130 4.320 0.036 0.000 0.209 635 K C 1.972 178.625 176.600 0.087 0.000 1.048 635 K CA 1.714 58.035 56.287 0.057 0.000 0.927 635 K CB -0.345 32.191 32.500 0.059 0.000 0.712 635 K HN 0.326 nan 8.250 nan 0.000 0.441 636 I N 0.785 121.393 120.570 0.064 0.000 2.335 636 I HA -0.283 3.909 4.170 0.036 0.000 0.251 636 I C 2.351 178.570 176.117 0.170 0.000 1.129 636 I CA 0.867 62.242 61.300 0.125 0.000 1.402 636 I CB -0.131 37.938 38.000 0.115 0.000 1.069 636 I HN 0.233 nan 8.210 nan 0.000 0.424 637 M N 0.116 119.760 119.600 0.074 0.000 2.160 637 M HA -0.102 4.400 4.480 0.036 0.000 0.264 637 M C 2.694 179.007 176.300 0.021 0.000 1.073 637 M CA 1.810 57.130 55.300 0.034 0.000 1.142 637 M CB -1.304 31.214 32.600 -0.136 0.000 1.358 637 M HN 0.286 nan 8.290 nan 0.000 0.422 638 S N -1.032 114.652 115.700 -0.027 0.000 2.469 638 S HA -0.194 4.297 4.470 0.036 0.000 0.238 638 S C 1.766 176.574 174.600 0.346 0.000 0.998 638 S CA 1.517 59.830 58.200 0.190 0.000 0.957 638 S CB -0.775 62.625 63.200 0.334 0.000 0.764 638 S HN 0.582 nan 8.310 nan 0.000 0.514 639 H N 1.756 120.929 119.070 0.172 0.000 2.329 639 H HA 0.276 4.853 4.556 0.036 0.000 0.306 639 H C 1.837 177.253 175.328 0.146 0.000 1.062 639 H CA 1.317 57.459 56.048 0.157 0.000 1.364 639 H CB -0.540 29.288 29.762 0.109 0.000 1.409 639 H HN 0.269 nan 8.280 nan 0.000 0.519 640 L N -0.230 121.022 121.223 0.049 0.000 2.021 640 L HA -0.090 4.271 4.340 0.036 0.000 0.215 640 L C 1.563 178.492 176.870 0.098 0.000 1.074 640 L CA 1.262 56.085 54.840 -0.028 0.000 0.760 640 L CB -1.036 41.098 42.059 0.126 0.000 0.889 640 L HN 0.724 nan 8.230 nan 0.000 0.433 641 G N -1.004 107.937 108.800 0.236 0.000 2.582 641 G HA2 -0.173 3.809 3.960 0.036 0.000 0.222 641 G HA3 -0.173 3.809 3.960 0.036 0.000 0.222 641 G C -0.821 174.306 174.900 0.379 0.000 1.311 641 G CA -0.671 44.621 45.100 0.319 0.000 0.915 641 G HN 0.206 nan 8.290 nan 0.000 0.528 642 Q N 0.129 120.108 119.800 0.300 0.000 2.331 642 Q HA 0.507 4.869 4.340 0.036 0.000 0.267 642 Q C -0.638 175.338 176.000 -0.040 0.000 1.006 642 Q CA -0.789 55.120 55.803 0.175 0.000 0.818 642 Q CB 2.066 30.899 28.738 0.158 0.000 1.276 642 Q HN 0.642 nan 8.270 nan 0.000 0.450 643 H N 2.555 121.443 119.070 -0.304 0.000 2.622 643 H HA 0.082 4.660 4.556 0.036 0.000 0.363 643 H C 0.619 175.792 175.328 -0.258 0.000 1.151 643 H CA -0.378 55.316 56.048 -0.590 0.000 1.184 643 H CB 1.670 30.636 29.762 -1.327 0.000 1.643 643 H HN 0.836 nan 8.280 nan 0.000 0.531 644 E N 2.765 122.874 120.200 -0.151 0.000 2.204 644 E HA -0.169 4.203 4.350 0.036 0.000 0.195 644 E C -0.329 176.370 176.600 0.165 0.000 0.990 644 E CA 1.074 57.482 56.400 0.014 0.000 0.821 644 E CB -0.165 29.483 29.700 -0.087 0.000 0.750 644 E HN 0.553 nan 8.360 nan 0.000 0.477 645 N N 0.727 119.651 118.700 0.372 0.000 2.558 645 N HA 0.218 4.979 4.740 0.036 0.000 0.281 645 N C -0.888 174.643 175.510 0.036 0.000 1.219 645 N CA -0.181 52.939 53.050 0.116 0.000 0.942 645 N CB 0.525 39.035 38.487 0.039 0.000 1.241 645 N HN 0.035 nan 8.380 nan 0.000 0.511 646 I N 0.509 121.139 120.570 0.101 0.000 2.752 646 I HA 0.181 4.373 4.170 0.036 0.000 0.295 646 I C -0.177 176.043 176.117 0.172 0.000 1.219 646 I CA -0.881 60.515 61.300 0.161 0.000 1.030 646 I CB 1.970 40.089 38.000 0.199 0.000 1.259 646 I HN -0.260 nan 8.210 nan 0.000 0.423 647 V N 6.323 126.362 119.914 0.209 0.000 2.397 647 V HA 0.134 4.276 4.120 0.036 0.000 0.262 647 V C 0.695 176.864 176.094 0.124 0.000 1.047 647 V CA -0.331 62.060 62.300 0.153 0.000 1.003 647 V CB -0.405 31.538 31.823 0.199 0.000 1.037 647 V HN 0.629 nan 8.190 nan 0.000 0.480 648 N N 3.300 122.056 118.700 0.093 0.000 2.381 648 N HA 0.316 5.078 4.740 0.036 0.000 0.254 648 N C -0.350 175.156 175.510 -0.008 0.000 1.264 648 N CA -0.545 52.549 53.050 0.073 0.000 0.942 648 N CB 1.417 39.958 38.487 0.090 0.000 1.190 648 N HN 0.479 nan 8.380 nan 0.000 0.495 649 L N 0.906 122.074 121.223 -0.090 0.000 2.312 649 L HA 0.289 4.651 4.340 0.036 0.000 0.281 649 L C 0.401 177.180 176.870 -0.153 0.000 1.070 649 L CA 0.120 54.795 54.840 -0.276 0.000 0.805 649 L CB 0.619 42.274 42.059 -0.673 0.000 1.174 649 L HN 0.526 nan 8.230 nan 0.000 0.434 650 L N 3.878 125.065 121.223 -0.061 0.000 2.766 650 L HA 0.590 4.951 4.340 0.036 0.000 0.241 650 L C 0.757 177.777 176.870 0.250 0.000 1.080 650 L CA 0.308 55.232 54.840 0.141 0.000 0.909 650 L CB 0.483 42.557 42.059 0.026 0.000 1.277 650 L HN 0.802 nan 8.230 nan 0.000 0.510 651 G N -0.299 108.562 108.800 0.101 0.000 2.451 651 G HA2 0.664 4.646 3.960 0.036 0.000 0.292 651 G HA3 0.664 4.646 3.960 0.036 0.000 0.292 651 G C -2.193 172.749 174.900 0.070 0.000 1.427 651 G CA 0.165 45.384 45.100 0.197 0.000 0.792 651 G HN 0.077 nan 8.290 nan 0.000 0.498 652 A N -1.666 121.243 122.820 0.148 0.000 2.609 652 A HA 0.693 5.035 4.320 0.036 0.000 0.291 652 A C -1.046 176.606 177.584 0.114 0.000 1.096 652 A CA -0.272 51.813 52.037 0.079 0.000 0.684 652 A CB 1.299 20.324 19.000 0.043 0.000 1.282 652 A HN 1.656 nan 8.150 nan 0.000 0.412 653 C N 1.783 121.118 119.300 0.057 0.000 3.335 653 C HA 0.394 4.876 4.460 0.036 0.000 0.217 653 C C 1.646 176.607 174.990 -0.049 0.000 1.330 653 C CA 0.203 59.251 59.018 0.051 0.000 1.470 653 C CB -0.973 26.814 27.740 0.079 0.000 1.806 653 C HN 0.955 nan 8.230 nan 0.000 0.468 654 T N -2.639 111.811 114.554 -0.173 0.000 3.085 654 T HA -0.006 4.365 4.350 0.036 0.000 0.263 654 T C 0.501 174.819 174.700 -0.637 0.000 1.127 654 T CA 1.132 62.984 62.100 -0.414 0.000 1.103 654 T CB 0.002 68.537 68.868 -0.555 0.000 0.921 654 T HN 0.687 nan 8.240 nan 0.000 0.510 655 H N -0.268 118.826 119.070 0.040 0.000 2.609 655 H HA 0.557 5.119 4.556 0.011 0.000 0.344 655 H C 0.919 176.263 175.328 0.028 0.000 1.040 655 H CA -0.334 55.733 56.048 0.030 0.000 1.216 655 H CB 1.631 31.405 29.762 0.020 0.000 1.529 655 H HN 0.306 nan 8.280 nan 0.000 0.519 656 G N 1.175 110.050 108.800 0.124 0.000 2.273 656 G HA2 0.105 4.087 3.960 0.036 0.000 0.162 656 G HA3 0.105 4.087 3.960 0.036 0.000 0.162 656 G C 0.487 175.419 174.900 0.054 0.000 1.006 656 G CA 0.055 45.201 45.100 0.076 0.000 0.704 656 G HN 1.246 nan 8.290 nan 0.000 0.487 657 G N -0.447 108.384 108.800 0.051 0.000 2.217 657 G HA2 0.389 4.370 3.960 0.036 0.000 0.126 657 G HA3 0.389 4.370 3.960 0.036 0.000 0.126 657 G C -2.721 172.195 174.900 0.028 0.000 1.293 657 G CA 0.273 45.396 45.100 0.039 0.000 1.219 657 G HN 0.667 nan 8.290 nan 0.000 0.477 658 P HA 0.481 nan 4.420 nan 0.000 0.268 658 P C -0.120 177.193 177.300 0.022 0.000 1.205 658 P CA -0.382 62.736 63.100 0.030 0.000 0.771 658 P CB 1.229 32.958 31.700 0.048 0.000 0.858 659 V N 4.530 124.447 119.914 0.005 0.000 2.530 659 V HA 0.151 4.292 4.120 0.036 0.000 0.282 659 V C 0.255 176.357 176.094 0.012 0.000 1.048 659 V CA 0.088 62.382 62.300 -0.010 0.000 0.997 659 V CB 0.086 31.890 31.823 -0.032 0.000 0.987 659 V HN 0.307 nan 8.190 nan 0.000 0.477 660 L N 6.054 127.289 121.223 0.020 0.000 2.356 660 L HA 0.608 4.970 4.340 0.036 0.000 0.277 660 L C -0.650 176.221 176.870 0.001 0.000 0.996 660 L CA -0.833 54.026 54.840 0.031 0.000 0.822 660 L CB 1.938 44.047 42.059 0.083 0.000 1.256 660 L HN 0.270 nan 8.230 nan 0.000 0.413 661 V N 4.324 124.223 119.914 -0.024 0.000 2.333 661 V HA 0.340 4.482 4.120 0.036 0.000 0.274 661 V C 0.286 176.339 176.094 -0.068 0.000 1.028 661 V CA -0.264 62.000 62.300 -0.060 0.000 0.851 661 V CB 1.289 33.063 31.823 -0.081 0.000 1.000 661 V HN 0.527 nan 8.190 nan 0.000 0.456 662 I N 5.878 126.399 120.570 -0.082 0.000 2.269 662 I HA 0.242 4.434 4.170 0.036 0.000 0.293 662 I C 1.040 177.096 176.117 -0.101 0.000 1.106 662 I CA 0.125 61.363 61.300 -0.105 0.000 1.248 662 I CB 0.427 38.322 38.000 -0.174 0.000 1.444 662 I HN 0.722 nan 8.210 nan 0.000 0.497 663 T N 1.533 116.040 114.554 -0.079 0.000 2.884 663 T HA 0.420 4.792 4.350 0.036 0.000 0.277 663 T C 0.188 174.873 174.700 -0.024 0.000 0.976 663 T CA -0.973 61.091 62.100 -0.060 0.000 0.956 663 T CB 0.997 69.834 68.868 -0.052 0.000 1.113 663 T HN 0.409 nan 8.240 nan 0.000 0.554 664 E N -0.201 119.997 120.200 -0.003 0.000 2.409 664 E HA 0.181 4.553 4.350 0.036 0.000 0.257 664 E C -1.421 175.200 176.600 0.035 0.000 1.150 664 E CA -0.289 56.123 56.400 0.019 0.000 0.942 664 E CB 0.348 30.059 29.700 0.018 0.000 0.979 664 E HN 0.599 nan 8.360 nan 0.000 0.447 665 Y N 1.129 121.385 120.300 -0.074 0.000 2.326 665 Y HA 0.292 4.864 4.550 0.036 0.000 0.331 665 Y C -1.224 174.620 175.900 -0.094 0.000 0.962 665 Y CA -1.101 56.940 58.100 -0.099 0.000 1.167 665 Y CB 0.811 39.208 38.460 -0.104 0.000 1.148 665 Y HN 0.457 nan 8.280 nan 0.000 0.463 666 C N 6.146 124.971 119.300 -0.792 0.000 2.264 666 C HA 0.214 4.696 4.460 0.036 0.000 0.324 666 C C 1.789 176.255 174.990 -0.873 0.000 1.267 666 C CA -0.949 57.711 59.018 -0.598 0.000 1.618 666 C CB -0.881 26.665 27.740 -0.323 0.000 2.278 666 C HN 1.128 nan 8.230 nan 0.000 0.499 667 C N 0.716 119.606 119.300 -0.683 0.000 2.432 667 C HA -0.032 4.450 4.460 0.036 0.000 0.282 667 C C 1.445 176.096 174.990 -0.565 0.000 1.388 667 C CA 0.530 59.185 59.018 -0.604 0.000 1.777 667 C CB -1.767 25.655 27.740 -0.530 0.000 1.882 667 C HN 0.856 nan 8.230 nan 0.000 0.520 668 Y N 2.234 122.413 120.300 -0.202 0.000 2.493 668 Y HA 0.448 5.020 4.550 0.037 0.000 0.275 668 Y C 1.791 177.649 175.900 -0.070 0.000 1.183 668 Y CA 0.520 58.562 58.100 -0.097 0.000 1.258 668 Y CB -0.604 37.785 38.460 -0.120 0.000 1.108 668 Y HN 0.636 nan 8.280 nan 0.000 0.521 669 G N 1.290 110.049 108.800 -0.069 0.000 2.750 669 G HA2 -0.262 3.720 3.960 0.036 0.000 0.228 669 G HA3 -0.262 3.720 3.960 0.036 0.000 0.228 669 G C -0.574 174.294 174.900 -0.054 0.000 1.367 669 G CA -0.368 44.689 45.100 -0.072 0.000 0.871 669 G HN 0.389 nan 8.290 nan 0.000 0.560 670 D N -0.176 120.209 120.400 -0.026 0.000 2.362 670 D HA 0.233 4.895 4.640 0.036 0.000 0.242 670 D C 1.717 178.044 176.300 0.045 0.000 1.132 670 D CA -0.160 53.855 54.000 0.024 0.000 0.907 670 D CB 1.490 42.338 40.800 0.080 0.000 1.195 670 D HN 0.580 nan 8.370 nan 0.000 0.429 671 L N 1.797 123.019 121.223 -0.002 0.000 2.079 671 L HA -0.177 4.185 4.340 0.036 0.000 0.210 671 L C 2.102 179.020 176.870 0.079 0.000 1.081 671 L CA 1.376 56.188 54.840 -0.046 0.000 0.752 671 L CB -0.866 41.118 42.059 -0.125 0.000 0.896 671 L HN 0.597 nan 8.230 nan 0.000 0.433 672 L N 0.126 121.407 121.223 0.096 0.000 1.937 672 L HA -0.244 4.118 4.340 0.036 0.000 0.213 672 L C 2.291 179.224 176.870 0.106 0.000 1.077 672 L CA 2.013 56.920 54.840 0.112 0.000 0.758 672 L CB -1.186 40.950 42.059 0.128 0.000 0.888 672 L HN 0.369 nan 8.230 nan 0.000 0.433 673 N N -0.826 117.936 118.700 0.104 0.000 2.247 673 N HA -0.283 4.479 4.740 0.036 0.000 0.189 673 N C 1.834 177.403 175.510 0.098 0.000 1.009 673 N CA 1.856 54.959 53.050 0.087 0.000 0.872 673 N CB -0.489 38.047 38.487 0.083 0.000 0.980 673 N HN 0.466 nan 8.380 nan 0.000 0.436 674 F N 1.531 121.470 119.950 -0.018 0.000 2.163 674 F HA 0.031 4.580 4.527 0.037 0.000 0.297 674 F C 2.153 177.925 175.800 -0.046 0.000 1.094 674 F CA 0.722 58.705 58.000 -0.029 0.000 1.290 674 F CB -0.214 38.746 39.000 -0.066 0.000 1.017 674 F HN -0.103 nan 8.300 nan 0.000 0.483 675 L N 0.002 121.229 121.223 0.006 0.000 2.056 675 L HA -0.156 4.206 4.340 0.036 0.000 0.207 675 L C 2.423 179.205 176.870 -0.148 0.000 1.078 675 L CA 1.262 56.045 54.840 -0.096 0.000 0.749 675 L CB -0.688 41.366 42.059 -0.008 0.000 0.901 675 L HN 0.021 nan 8.230 nan 0.000 0.433 676 R N 0.305 120.759 120.500 -0.075 0.000 2.285 676 R HA -0.136 4.225 4.340 0.036 0.000 0.213 676 R C 2.151 178.393 176.300 -0.097 0.000 1.068 676 R CA 0.995 57.059 56.100 -0.060 0.000 1.004 676 R CB -0.139 30.159 30.300 -0.005 0.000 0.873 676 R HN 0.490 nan 8.270 nan 0.000 0.467 677 R N -0.464 119.935 120.500 -0.168 0.000 2.307 677 R HA 0.143 4.504 4.340 0.036 0.000 0.200 677 R C 0.692 176.840 176.300 -0.253 0.000 0.893 677 R CA 0.119 56.114 56.100 -0.175 0.000 1.042 677 R CB 0.473 30.681 30.300 -0.153 0.000 1.059 677 R HN -0.171 nan 8.270 nan 0.000 0.530 678 K N 1.837 122.014 120.400 -0.372 0.000 2.981 678 K HA 0.263 4.605 4.320 0.036 0.000 0.213 678 K C -0.420 176.011 176.600 -0.281 0.000 1.154 678 K CA -0.217 55.841 56.287 -0.382 0.000 1.111 678 K CB 0.830 32.947 32.500 -0.638 0.000 0.975 678 K HN 0.188 nan 8.250 nan 0.000 0.462 697 L N 1.751 122.872 121.223 -0.170 0.000 2.554 697 L HA 0.072 4.434 4.340 0.036 0.000 0.293 697 L C 0.922 177.681 176.870 -0.186 0.000 1.252 697 L CA 0.761 55.494 54.840 -0.180 0.000 0.862 697 L CB 0.230 42.159 42.059 -0.216 0.000 1.113 697 L HN 0.674 nan 8.230 nan 0.000 0.510 698 S N 1.175 116.757 115.700 -0.197 0.000 2.621 698 S HA 0.492 4.984 4.470 0.036 0.000 0.302 698 S C -0.135 174.344 174.600 -0.202 0.000 1.093 698 S CA -0.566 57.528 58.200 -0.176 0.000 1.017 698 S CB 1.880 64.979 63.200 -0.168 0.000 1.077 698 S HN 0.698 nan 8.310 nan 0.000 0.517 754 D N 1.791 121.843 120.400 -0.580 0.000 2.116 754 D HA -0.170 4.492 4.640 0.036 0.000 0.193 754 D C 1.886 177.547 176.300 -1.064 0.000 0.998 754 D CA 1.380 54.936 54.000 -0.739 0.000 0.836 754 D CB -0.137 40.378 40.800 -0.475 0.000 0.951 754 D HN 0.258 nan 8.370 nan 0.000 0.449 755 L N -0.086 120.729 121.223 -0.680 0.000 2.017 755 L HA -0.150 4.212 4.340 0.036 0.000 0.208 755 L C 2.358 178.997 176.870 -0.386 0.000 1.073 755 L CA 0.409 54.904 54.840 -0.574 0.000 0.745 755 L CB -0.403 41.278 42.059 -0.629 0.000 0.894 755 L HN 0.049 nan 8.230 nan 0.000 0.432 756 L N -0.717 120.374 121.223 -0.220 0.000 2.349 756 L HA -0.205 4.157 4.340 0.036 0.000 0.220 756 L C 2.457 179.389 176.870 0.103 0.000 1.130 756 L CA 1.700 56.565 54.840 0.041 0.000 0.791 756 L CB -0.825 41.255 42.059 0.036 0.000 0.918 756 L HN 0.261 nan 8.230 nan 0.000 0.444 757 H N -1.984 116.962 119.070 -0.207 0.000 2.384 757 H HA 0.053 4.630 4.556 0.036 0.000 0.300 757 H C 2.153 177.503 175.328 0.036 0.000 1.057 757 H CA 1.163 57.131 56.048 -0.133 0.000 1.370 757 H CB -0.545 29.075 29.762 -0.237 0.000 1.417 757 H HN 0.321 nan 8.280 nan 0.000 0.527 758 F N 0.437 120.461 119.950 0.122 0.000 2.126 758 F HA -0.221 4.328 4.527 0.037 0.000 0.299 758 F C 2.673 178.542 175.800 0.115 0.000 1.096 758 F CA 0.767 58.808 58.000 0.067 0.000 1.255 758 F CB -0.211 38.786 39.000 -0.005 0.000 0.997 758 F HN 0.044 nan 8.300 nan 0.000 0.479 759 S N -0.408 115.491 115.700 0.333 0.000 2.368 759 S HA -0.177 4.315 4.470 0.036 0.000 0.225 759 S C 2.173 176.981 174.600 0.347 0.000 1.030 759 S CA 1.465 59.879 58.200 0.357 0.000 0.999 759 S CB -0.329 63.100 63.200 0.383 0.000 0.844 759 S HN 0.224 nan 8.310 nan 0.000 0.459 760 S N 1.047 116.896 115.700 0.249 0.000 2.387 760 S HA -0.035 4.457 4.470 0.036 0.000 0.226 760 S C 2.022 176.703 174.600 0.134 0.000 1.026 760 S CA 0.706 59.010 58.200 0.173 0.000 0.972 760 S CB -0.170 63.101 63.200 0.118 0.000 0.814 760 S HN 0.505 nan 8.310 nan 0.000 0.477 761 Q N 0.444 120.336 119.800 0.153 0.000 2.020 761 Q HA -0.075 4.286 4.340 0.036 0.000 0.202 761 Q C 2.278 178.332 176.000 0.091 0.000 0.982 761 Q CA 1.500 57.376 55.803 0.122 0.000 0.838 761 Q CB -0.449 28.386 28.738 0.160 0.000 0.899 761 Q HN 0.336 nan 8.270 nan 0.000 0.423 762 V N 1.341 121.342 119.914 0.144 0.000 2.332 762 V HA -0.315 3.827 4.120 0.036 0.000 0.248 762 V C 2.317 178.405 176.094 -0.010 0.000 1.055 762 V CA 1.906 64.275 62.300 0.115 0.000 1.038 762 V CB -1.070 30.907 31.823 0.257 0.000 0.651 762 V HN 0.435 nan 8.190 nan 0.000 0.450 763 A N -1.179 121.656 122.820 0.025 0.000 1.972 763 A HA -0.289 4.053 4.320 0.036 0.000 0.219 763 A C 2.189 179.653 177.584 -0.200 0.000 1.169 763 A CA 1.968 53.864 52.037 -0.236 0.000 0.635 763 A CB -0.427 18.536 19.000 -0.061 0.000 0.810 763 A HN 0.643 nan 8.150 nan 0.000 0.446 764 Q N -0.998 118.753 119.800 -0.082 0.000 2.046 764 Q HA -0.080 4.282 4.340 0.036 0.000 0.200 764 Q C 2.297 178.162 176.000 -0.225 0.000 0.975 764 Q CA 1.178 56.946 55.803 -0.059 0.000 0.836 764 Q CB -0.430 28.337 28.738 0.048 0.000 0.896 764 Q HN 0.675 nan 8.270 nan 0.000 0.428 765 G N 0.580 109.189 108.800 -0.319 0.000 2.418 765 G HA2 -0.230 3.752 3.960 0.036 0.000 0.217 765 G HA3 -0.230 3.752 3.960 0.036 0.000 0.217 765 G C 1.330 176.031 174.900 -0.331 0.000 1.158 765 G CA 0.621 45.447 45.100 -0.458 0.000 0.771 765 G HN 0.162 nan 8.290 nan 0.000 0.545 766 M N 1.137 120.455 119.600 -0.470 0.000 2.374 766 M HA 0.142 4.644 4.480 0.036 0.000 0.264 766 M C 2.802 178.788 176.300 -0.524 0.000 1.067 766 M CA 0.717 55.539 55.300 -0.796 0.000 1.103 766 M CB -0.917 30.583 32.600 -1.833 0.000 1.402 766 M HN 0.329 nan 8.290 nan 0.000 0.444 767 A N -0.764 121.909 122.820 -0.245 0.000 1.929 767 A HA -0.129 4.213 4.320 0.036 0.000 0.216 767 A C 2.038 179.663 177.584 0.068 0.000 1.176 767 A CA 0.805 52.859 52.037 0.029 0.000 0.628 767 A CB -0.746 18.294 19.000 0.067 0.000 0.816 767 A HN 0.372 nan 8.150 nan 0.000 0.444 768 F N 0.946 120.795 119.950 -0.168 0.000 2.084 768 F HA -0.070 4.479 4.527 0.036 0.000 0.296 768 F C 1.923 177.655 175.800 -0.112 0.000 1.111 768 F CA 1.498 59.428 58.000 -0.116 0.000 1.224 768 F CB -0.341 38.508 39.000 -0.253 0.000 0.991 768 F HN 0.112 nan 8.300 nan 0.000 0.471 769 L N -0.187 120.934 121.223 -0.169 0.000 2.187 769 L HA -0.192 4.170 4.340 0.036 0.000 0.213 769 L C 2.629 179.370 176.870 -0.216 0.000 1.100 769 L CA 1.078 55.736 54.840 -0.304 0.000 0.765 769 L CB -1.441 40.396 42.059 -0.369 0.000 0.904 769 L HN 0.259 nan 8.230 nan 0.000 0.437 770 A N 0.416 123.177 122.820 -0.098 0.000 1.897 770 A HA -0.142 4.200 4.320 0.036 0.000 0.215 770 A C 2.341 179.892 177.584 -0.055 0.000 1.181 770 A CA 1.424 53.457 52.037 -0.007 0.000 0.620 770 A CB -0.516 18.565 19.000 0.135 0.000 0.821 770 A HN 0.479 nan 8.150 nan 0.000 0.443 771 S N -1.037 114.612 115.700 -0.085 0.000 2.803 771 S HA 0.082 4.574 4.470 0.036 0.000 0.226 771 S C 0.735 175.244 174.600 -0.151 0.000 0.962 771 S CA 0.573 58.724 58.200 -0.083 0.000 0.968 771 S CB -0.052 63.131 63.200 -0.028 0.000 0.786 771 S HN 0.413 nan 8.310 nan 0.000 0.527 772 K N 0.491 120.778 120.400 -0.189 0.000 2.553 772 K HA 0.244 4.586 4.320 0.036 0.000 0.205 772 K C -0.280 176.279 176.600 -0.069 0.000 1.168 772 K CA -0.170 56.023 56.287 -0.156 0.000 1.043 772 K CB -0.022 32.303 32.500 -0.291 0.000 0.967 772 K HN 0.247 nan 8.250 nan 0.000 0.585 773 N N 0.416 119.065 118.700 -0.084 0.000 2.776 773 N HA -0.164 4.598 4.740 0.036 0.000 0.250 773 N C -0.663 174.799 175.510 -0.080 0.000 1.112 773 N CA 0.634 53.637 53.050 -0.079 0.000 0.733 773 N CB -2.179 36.253 38.487 -0.093 0.000 1.097 773 N HN 0.385 nan 8.380 nan 0.000 0.558 774 C N 1.502 120.736 119.300 -0.110 0.000 2.255 774 C HA 0.686 5.168 4.460 0.036 0.000 0.326 774 C C 0.962 175.848 174.990 -0.173 0.000 1.258 774 C CA -1.148 57.783 59.018 -0.144 0.000 1.676 774 C CB -1.154 26.463 27.740 -0.205 0.000 2.314 774 C HN 0.351 nan 8.230 nan 0.000 0.509 775 I N 4.628 125.124 120.570 -0.123 0.000 2.577 775 I HA 0.366 4.558 4.170 0.036 0.000 0.300 775 I C 0.870 176.885 176.117 -0.171 0.000 0.990 775 I CA -0.265 60.994 61.300 -0.068 0.000 1.283 775 I CB 0.893 38.909 38.000 0.025 0.000 1.411 775 I HN 0.744 nan 8.210 nan 0.000 0.515 776 H N 4.550 123.510 119.070 -0.184 0.000 2.337 776 H HA 0.206 4.785 4.556 0.038 0.000 0.311 776 H C 0.625 176.004 175.328 0.085 0.000 1.054 776 H CA 1.153 57.093 56.048 -0.179 0.000 1.385 776 H CB 0.517 30.219 29.762 -0.099 0.000 1.437 776 H HN 0.777 nan 8.280 nan 0.000 0.553 777 R N -0.087 120.583 120.500 0.283 0.000 3.954 777 R HA -0.158 4.204 4.340 0.036 0.000 0.422 777 R C -0.697 175.760 176.300 0.262 0.000 1.091 777 R CA 1.040 57.255 56.100 0.193 0.000 1.168 777 R CB -1.577 28.669 30.300 -0.090 0.000 1.752 777 R HN 0.332 nan 8.270 nan 0.000 0.547 778 D N 0.130 120.799 120.400 0.448 0.000 3.404 778 D HA 0.113 4.775 4.640 0.036 0.000 0.329 778 D C -0.899 175.540 176.300 0.231 0.000 1.421 778 D CA -0.131 54.068 54.000 0.332 0.000 0.742 778 D CB 0.668 41.646 40.800 0.298 0.000 1.290 778 D HN -0.027 nan 8.370 nan 0.000 0.600 779 V N 1.273 121.260 119.914 0.123 0.000 2.415 779 V HA 0.720 4.862 4.120 0.036 0.000 0.267 779 V C 0.455 176.590 176.094 0.069 0.000 1.042 779 V CA 0.338 62.599 62.300 -0.065 0.000 1.000 779 V CB 0.530 32.378 31.823 0.041 0.000 1.015 779 V HN 0.488 nan 8.190 nan 0.000 0.478 780 A N 4.380 127.170 122.820 -0.051 0.000 2.589 780 A HA 0.759 5.100 4.320 0.036 0.000 0.296 780 A C 0.740 178.344 177.584 0.034 0.000 1.062 780 A CA 0.003 52.020 52.037 -0.034 0.000 0.686 780 A CB 1.255 19.824 19.000 -0.718 0.000 1.282 780 A HN 1.106 nan 8.150 nan 0.000 0.404 781 A N 1.093 124.010 122.820 0.162 0.000 2.042 781 A HA -0.210 4.131 4.320 0.036 0.000 0.222 781 A C 1.900 179.542 177.584 0.097 0.000 1.167 781 A CA 2.118 54.230 52.037 0.124 0.000 0.649 781 A CB -0.617 18.481 19.000 0.164 0.000 0.809 781 A HN 1.041 nan 8.150 nan 0.000 0.457 782 R N -1.103 119.436 120.500 0.066 0.000 2.280 782 R HA 0.033 4.395 4.340 0.036 0.000 0.207 782 R C 0.305 176.713 176.300 0.181 0.000 1.043 782 R CA 1.261 57.422 56.100 0.103 0.000 1.006 782 R CB -0.351 29.980 30.300 0.050 0.000 0.885 782 R HN 0.304 nan 8.270 nan 0.000 0.467 783 N N 0.763 119.482 118.700 0.033 0.000 2.251 783 N HA 0.133 4.895 4.740 0.036 0.000 0.217 783 N C -1.147 174.286 175.510 -0.128 0.000 1.124 783 N CA 0.075 52.975 53.050 -0.251 0.000 0.843 783 N CB 1.418 39.753 38.487 -0.253 0.000 1.024 783 N HN -0.033 nan 8.380 nan 0.000 0.501 784 V N 1.730 121.753 119.914 0.182 0.000 2.407 784 V HA 0.358 4.500 4.120 0.036 0.000 0.291 784 V C -0.101 176.120 176.094 0.211 0.000 1.018 784 V CA -0.786 61.615 62.300 0.168 0.000 0.842 784 V CB 2.032 33.883 31.823 0.045 0.000 0.996 784 V HN -0.056 nan 8.190 nan 0.000 0.426 785 L N 4.968 126.324 121.223 0.221 0.000 2.416 785 L HA 0.629 4.991 4.340 0.036 0.000 0.263 785 L C -0.278 176.552 176.870 -0.067 0.000 1.065 785 L CA -0.370 54.492 54.840 0.037 0.000 0.798 785 L CB 1.320 43.365 42.059 -0.022 0.000 1.267 785 L HN 0.448 nan 8.230 nan 0.000 0.467 786 L N 0.582 121.737 121.223 -0.114 0.000 2.446 786 L HA 0.352 4.714 4.340 0.036 0.000 0.268 786 L C -0.083 176.783 176.870 -0.008 0.000 0.975 786 L CA -0.190 54.579 54.840 -0.119 0.000 0.848 786 L CB 1.728 43.626 42.059 -0.268 0.000 1.225 786 L HN 0.608 nan 8.230 nan 0.000 0.410 787 T N 1.099 115.656 114.554 0.004 0.000 2.920 787 T HA 0.322 4.694 4.350 0.036 0.000 0.292 787 T C 0.441 175.225 174.700 0.141 0.000 1.093 787 T CA -0.596 61.505 62.100 0.002 0.000 0.944 787 T CB 0.617 69.467 68.868 -0.031 0.000 1.605 787 T HN 0.526 nan 8.240 nan 0.000 0.590 788 N N 0.790 119.541 118.700 0.084 0.000 2.356 788 N HA 0.128 4.890 4.740 0.036 0.000 0.252 788 N C 1.127 176.698 175.510 0.102 0.000 1.241 788 N CA 1.334 54.472 53.050 0.146 0.000 0.861 788 N CB 0.057 38.580 38.487 0.059 0.000 1.075 788 N HN 1.014 nan 8.380 nan 0.000 0.461 789 G N 1.495 110.335 108.800 0.067 0.000 2.168 789 G HA2 -0.336 3.646 3.960 0.036 0.000 0.257 789 G HA3 -0.336 3.646 3.960 0.036 0.000 0.257 789 G C 0.102 174.998 174.900 -0.007 0.000 0.997 789 G CA 0.594 45.692 45.100 -0.005 0.000 0.708 789 G HN 0.937 nan 8.290 nan 0.000 0.520 790 H N -3.030 115.956 119.070 -0.140 0.000 2.791 790 H HA -0.169 4.409 4.556 0.036 0.000 0.302 790 H C 0.862 176.198 175.328 0.012 0.000 1.198 790 H CA 1.111 57.033 56.048 -0.209 0.000 1.145 790 H CB -2.034 27.586 29.762 -0.238 0.000 1.385 790 H HN 0.638 nan 8.280 nan 0.000 0.409 791 V N -0.055 119.922 119.914 0.104 0.000 2.607 791 V HA 0.541 4.683 4.120 0.036 0.000 0.289 791 V C 1.338 177.470 176.094 0.063 0.000 1.053 791 V CA 0.117 62.485 62.300 0.114 0.000 0.996 791 V CB 1.699 33.566 31.823 0.072 0.000 0.995 791 V HN 0.574 nan 8.190 nan 0.000 0.476 792 A N 4.599 127.469 122.820 0.084 0.000 2.260 792 A HA 0.745 5.087 4.320 0.036 0.000 0.278 792 A C 0.165 177.774 177.584 0.042 0.000 1.269 792 A CA -0.306 51.736 52.037 0.009 0.000 0.824 792 A CB 0.477 19.502 19.000 0.042 0.000 1.238 792 A HN 0.830 nan 8.150 nan 0.000 0.507 793 K N -0.033 120.399 120.400 0.054 0.000 2.426 793 K HA 0.197 4.538 4.320 0.036 0.000 0.332 793 K C -1.323 175.359 176.600 0.136 0.000 1.275 793 K CA -0.033 56.310 56.287 0.093 0.000 1.121 793 K CB 0.582 33.143 32.500 0.102 0.000 1.395 793 K HN 0.682 nan 8.250 nan 0.000 0.468 794 I N 0.111 120.750 120.570 0.115 0.000 2.779 794 I HA 0.673 4.865 4.170 0.036 0.000 0.285 794 I C 0.791 177.075 176.117 0.279 0.000 1.134 794 I CA -0.176 61.207 61.300 0.139 0.000 1.398 794 I CB 0.726 38.773 38.000 0.079 0.000 1.404 794 I HN 0.632 nan 8.210 nan 0.000 0.587 795 G N 2.639 111.546 108.800 0.179 0.000 2.561 795 G HA2 0.386 4.368 3.960 0.036 0.000 0.310 795 G HA3 0.386 4.368 3.960 0.036 0.000 0.310 795 G C -2.329 172.324 174.900 -0.413 0.000 1.292 795 G CA -0.412 44.705 45.100 0.028 0.000 0.811 795 G HN 0.641 nan 8.290 nan 0.000 0.482 796 D N -0.666 119.279 120.400 -0.759 0.000 2.549 796 D HA 0.524 5.185 4.640 0.036 0.000 0.251 796 D C -0.529 175.563 176.300 -0.346 0.000 1.153 796 D CA -0.698 52.909 54.000 -0.654 0.000 0.861 796 D CB 1.026 41.333 40.800 -0.822 0.000 1.207 796 D HN 0.220 nan 8.370 nan 0.000 0.543 797 F N 2.079 121.973 119.950 -0.093 0.000 2.837 797 F HA 0.285 4.833 4.527 0.035 0.000 0.298 797 F C 2.026 177.764 175.800 -0.102 0.000 1.161 797 F CA -0.895 57.048 58.000 -0.095 0.000 1.353 797 F CB 0.957 39.923 39.000 -0.056 0.000 0.951 797 F HN 0.518 nan 8.300 nan 0.000 0.508 798 G N 1.399 110.204 108.800 0.008 0.000 2.529 798 G HA2 -0.264 3.717 3.960 0.036 0.000 0.219 798 G HA3 -0.264 3.717 3.960 0.036 0.000 0.219 798 G C 1.638 176.488 174.900 -0.083 0.000 1.177 798 G CA 0.866 45.928 45.100 -0.063 0.000 0.773 798 G HN 0.331 nan 8.290 nan 0.000 0.573 799 L N 0.690 121.859 121.223 -0.089 0.000 1.956 799 L HA -0.176 4.185 4.340 0.036 0.000 0.216 799 L C 3.415 180.239 176.870 -0.076 0.000 1.073 799 L CA 1.428 56.202 54.840 -0.110 0.000 0.762 799 L CB -0.664 41.341 42.059 -0.091 0.000 0.889 799 L HN 0.336 nan 8.230 nan 0.000 0.433 800 A N -0.725 122.066 122.820 -0.049 0.000 2.186 800 A HA -0.102 4.240 4.320 0.036 0.000 0.219 800 A C 1.149 178.705 177.584 -0.047 0.000 1.159 800 A CA 1.094 53.097 52.037 -0.057 0.000 0.680 800 A CB -0.385 18.570 19.000 -0.075 0.000 0.787 800 A HN 0.255 nan 8.150 nan 0.000 0.467 801 R N -0.375 120.100 120.500 -0.041 0.000 2.720 801 R HA 0.365 4.727 4.340 0.036 0.000 0.272 801 R C -1.427 174.815 176.300 -0.096 0.000 0.991 801 R CA -0.684 55.385 56.100 -0.052 0.000 1.010 801 R CB 0.739 31.016 30.300 -0.039 0.000 1.141 801 R HN 0.192 nan 8.270 nan 0.000 0.494 802 D N 2.078 122.421 120.400 -0.094 0.000 2.485 802 D HA 0.187 4.848 4.640 0.036 0.000 0.229 802 D C 1.037 177.254 176.300 -0.139 0.000 1.101 802 D CA -0.308 53.622 54.000 -0.116 0.000 0.906 802 D CB 0.199 40.945 40.800 -0.090 0.000 1.019 802 D HN 0.465 nan 8.370 nan 0.000 0.516 803 I N 2.188 122.631 120.570 -0.211 0.000 2.454 803 I HA -0.250 3.942 4.170 0.036 0.000 0.254 803 I C 1.961 177.996 176.117 -0.137 0.000 1.156 803 I CA 0.564 61.692 61.300 -0.287 0.000 1.433 803 I CB -0.156 37.602 38.000 -0.404 0.000 1.082 803 I HN 0.459 nan 8.210 nan 0.000 0.432 804 M N 0.158 119.686 119.600 -0.120 0.000 2.267 804 M HA -0.167 4.335 4.480 0.036 0.000 0.263 804 M C 1.168 177.446 176.300 -0.036 0.000 1.063 804 M CA 1.591 56.844 55.300 -0.078 0.000 1.090 804 M CB -1.043 31.491 32.600 -0.110 0.000 1.392 804 M HN 0.329 nan 8.290 nan 0.000 0.422 805 N N -0.174 118.506 118.700 -0.034 0.000 2.177 805 N HA 0.027 4.788 4.740 0.036 0.000 0.218 805 N C -0.287 175.241 175.510 0.030 0.000 1.182 805 N CA 0.042 53.090 53.050 -0.004 0.000 0.882 805 N CB 0.875 39.353 38.487 -0.016 0.000 1.052 805 N HN 0.211 nan 8.380 nan 0.000 0.519 806 D N 1.274 121.707 120.400 0.054 0.000 2.396 806 D HA 0.062 4.724 4.640 0.036 0.000 0.225 806 D C 1.059 177.471 176.300 0.186 0.000 1.121 806 D CA -0.216 53.862 54.000 0.130 0.000 0.853 806 D CB 0.932 41.840 40.800 0.180 0.000 1.043 806 D HN 0.058 nan 8.370 nan 0.000 0.500 807 S N 2.809 118.590 115.700 0.135 0.000 2.584 807 S HA -0.138 4.353 4.470 0.036 0.000 0.240 807 S C 1.054 175.735 174.600 0.134 0.000 0.975 807 S CA 0.511 58.781 58.200 0.117 0.000 0.949 807 S CB -0.390 62.856 63.200 0.077 0.000 0.761 807 S HN 0.464 nan 8.310 nan 0.000 0.536 808 N N -0.357 118.453 118.700 0.182 0.000 2.424 808 N HA 0.149 4.911 4.740 0.036 0.000 0.178 808 N C -0.820 174.659 175.510 -0.051 0.000 1.060 808 N CA 0.358 53.483 53.050 0.124 0.000 0.901 808 N CB 0.058 38.600 38.487 0.093 0.000 0.979 808 N HN 0.450 nan 8.380 nan 0.000 0.451 809 Y N 1.105 121.455 120.300 0.083 0.000 2.369 809 Y HA 0.314 4.886 4.550 0.037 0.000 0.337 809 Y C 0.012 175.955 175.900 0.071 0.000 0.961 809 Y CA -0.974 57.172 58.100 0.077 0.000 1.186 809 Y CB 0.538 39.026 38.460 0.048 0.000 1.139 809 Y HN -0.130 nan 8.280 nan 0.000 0.494 810 I N 3.873 124.536 120.570 0.156 0.000 2.532 810 I HA 0.171 4.362 4.170 0.036 0.000 0.292 810 I C 0.319 176.516 176.117 0.134 0.000 1.014 810 I CA -0.874 60.500 61.300 0.123 0.000 1.340 810 I CB 1.032 39.094 38.000 0.102 0.000 1.422 810 I HN 0.203 nan 8.210 nan 0.000 0.528 811 V N 5.949 125.927 119.914 0.105 0.000 2.811 811 V HA 0.150 4.292 4.120 0.036 0.000 0.302 811 V C 0.889 177.035 176.094 0.087 0.000 1.063 811 V CA -0.319 62.036 62.300 0.093 0.000 1.088 811 V CB 0.682 32.545 31.823 0.068 0.000 0.982 811 V HN 0.616 nan 8.190 nan 0.000 0.485 812 K N 2.634 123.082 120.400 0.081 0.000 3.271 812 K HA 0.455 4.796 4.320 0.036 0.000 0.192 812 K C 0.120 176.753 176.600 0.055 0.000 1.108 812 K CA 0.598 56.925 56.287 0.067 0.000 0.902 812 K CB 0.579 33.125 32.500 0.077 0.000 0.889 812 K HN 1.163 nan 8.250 nan 0.000 0.520 816 R N 0.357 120.950 120.500 0.154 0.000 2.409 816 R HA 0.660 5.022 4.340 0.036 0.000 0.313 816 R C -1.653 174.848 176.300 0.335 0.000 0.953 816 R CA -0.203 56.034 56.100 0.229 0.000 0.849 816 R CB 0.655 31.065 30.300 0.183 0.000 1.171 816 R HN 0.581 nan 8.270 nan 0.000 0.458 817 L N 4.358 125.751 121.223 0.284 0.000 2.385 817 L HA 0.480 4.842 4.340 0.036 0.000 0.273 817 L C -2.046 174.846 176.870 0.037 0.000 0.990 817 L CA -2.153 52.814 54.840 0.212 0.000 0.821 817 L CB 2.931 45.095 42.059 0.174 0.000 1.279 817 L HN 0.244 nan 8.230 nan 0.000 0.412 818 P HA 0.060 nan 4.420 nan 0.000 0.244 818 P C 0.984 178.396 177.300 0.188 0.000 1.769 818 P CA -0.183 62.745 63.100 -0.287 0.000 1.102 818 P CB 0.552 31.907 31.700 -0.574 0.000 1.937 819 V N 3.721 123.739 119.914 0.174 0.000 2.231 819 V HA -0.306 3.836 4.120 0.036 0.000 0.250 819 V C 2.425 178.709 176.094 0.316 0.000 1.058 819 V CA 2.026 64.465 62.300 0.232 0.000 1.022 819 V CB -1.312 30.627 31.823 0.193 0.000 0.640 819 V HN 0.373 nan 8.190 nan 0.000 0.445 820 K N -1.187 119.355 120.400 0.237 0.000 2.366 820 K HA -0.209 4.133 4.320 0.036 0.000 0.202 820 K C 1.899 178.638 176.600 0.231 0.000 1.045 820 K CA 1.743 58.156 56.287 0.210 0.000 0.934 820 K CB -0.176 32.268 32.500 -0.093 0.000 0.746 820 K HN 0.619 nan 8.250 nan 0.000 0.470 821 W N 0.298 121.760 121.300 0.268 0.000 2.640 821 W HA 0.172 4.855 4.660 0.038 0.000 0.271 821 W C 0.656 177.389 176.519 0.357 0.000 1.218 821 W CA -0.320 57.213 57.345 0.313 0.000 1.382 821 W CB 0.072 29.649 29.460 0.195 0.000 1.067 821 W HN 0.009 nan 8.180 nan 0.000 0.590 822 M N 1.108 120.962 119.600 0.423 0.000 2.250 822 M HA 0.114 4.615 4.480 0.036 0.000 0.337 822 M C 0.642 176.838 176.300 -0.174 0.000 1.161 822 M CA 0.185 55.602 55.300 0.195 0.000 1.088 822 M CB 0.312 33.003 32.600 0.152 0.000 1.639 822 M HN -0.229 nan 8.290 nan 0.000 0.447 823 A N 5.228 127.804 122.820 -0.408 0.000 2.366 823 A HA 0.305 4.647 4.320 0.036 0.000 0.249 823 A C -1.340 175.795 177.584 -0.747 0.000 1.084 823 A CA -1.225 50.162 52.037 -1.082 0.000 0.794 823 A CB -0.366 18.319 19.000 -0.525 0.000 1.034 823 A HN 0.703 nan 8.150 nan 0.000 0.491 824 P HA -0.211 nan 4.420 nan 0.000 0.218 824 P C 0.981 178.279 177.300 -0.004 0.000 1.149 824 P CA 1.616 64.569 63.100 -0.246 0.000 0.817 824 P CB 0.008 31.622 31.700 -0.143 0.000 0.785 825 E N 0.243 120.350 120.200 -0.154 0.000 2.265 825 E HA -0.083 4.289 4.350 0.036 0.000 0.196 825 E C 1.455 177.948 176.600 -0.179 0.000 0.996 825 E CA 1.144 57.481 56.400 -0.105 0.000 0.832 825 E CB -0.622 29.003 29.700 -0.126 0.000 0.756 825 E HN 0.183 nan 8.360 nan 0.000 0.491 826 S N 0.589 116.124 115.700 -0.275 0.000 2.470 826 S HA 0.162 4.654 4.470 0.036 0.000 0.222 826 S C 1.965 176.379 174.600 -0.309 0.000 1.024 826 S CA 0.126 58.070 58.200 -0.426 0.000 0.931 826 S CB -0.002 62.937 63.200 -0.435 0.000 0.791 826 S HN 0.223 nan 8.310 nan 0.000 0.513 827 I N 0.511 120.899 120.570 -0.305 0.000 2.286 827 I HA -0.110 4.082 4.170 0.036 0.000 0.245 827 I C 1.636 177.433 176.117 -0.533 0.000 1.104 827 I CA 1.406 62.440 61.300 -0.443 0.000 1.397 827 I CB -0.260 37.343 38.000 -0.662 0.000 1.072 827 I HN 0.216 nan 8.210 nan 0.000 0.417 828 F N 0.695 120.509 119.950 -0.225 0.000 2.219 828 F HA -0.067 4.482 4.527 0.037 0.000 0.294 828 F C 1.486 177.185 175.800 -0.170 0.000 1.086 828 F CA 0.805 58.682 58.000 -0.205 0.000 1.330 828 F CB -0.159 38.728 39.000 -0.188 0.000 1.047 828 F HN 0.079 nan 8.300 nan 0.000 0.495 829 D N -1.424 118.978 120.400 0.003 0.000 2.501 829 D HA 0.124 4.786 4.640 0.036 0.000 0.224 829 D C 0.072 176.297 176.300 -0.126 0.000 1.202 829 D CA 0.173 54.140 54.000 -0.055 0.000 0.829 829 D CB -0.341 40.428 40.800 -0.052 0.000 1.023 829 D HN 0.109 nan 8.370 nan 0.000 0.499 830 C N 1.172 120.357 119.300 -0.193 0.000 3.744 830 C HA -0.138 4.344 4.460 0.036 0.000 0.290 830 C C 0.489 175.262 174.990 -0.360 0.000 1.385 830 C CA -0.209 58.652 59.018 -0.262 0.000 2.099 830 C CB -2.865 24.845 27.740 -0.050 0.000 1.359 830 C HN 0.196 nan 8.230 nan 0.000 0.629 831 V N 0.994 120.595 119.914 -0.522 0.000 2.409 831 V HA 0.490 4.632 4.120 0.036 0.000 0.291 831 V C -0.281 175.491 176.094 -0.537 0.000 1.020 831 V CA -0.275 61.807 62.300 -0.363 0.000 0.848 831 V CB 1.480 33.186 31.823 -0.196 0.000 0.990 831 V HN 0.432 nan 8.190 nan 0.000 0.430 832 Y N 3.182 123.483 120.300 0.003 0.000 2.388 832 Y HA 0.598 5.170 4.550 0.037 0.000 0.328 832 Y C 0.701 176.607 175.900 0.011 0.000 0.963 832 Y CA -0.642 57.469 58.100 0.018 0.000 1.240 832 Y CB 1.955 40.434 38.460 0.031 0.000 1.118 832 Y HN 0.707 nan 8.280 nan 0.000 0.484 833 T N -2.444 112.186 114.554 0.126 0.000 2.926 833 T HA 0.350 4.722 4.350 0.036 0.000 0.289 833 T C 0.746 175.503 174.700 0.094 0.000 1.054 833 T CA -0.781 61.364 62.100 0.074 0.000 1.015 833 T CB 1.329 70.211 68.868 0.023 0.000 1.167 833 T HN 0.217 nan 8.240 nan 0.000 0.526 834 V N 1.249 121.198 119.914 0.058 0.000 2.568 834 V HA -0.167 3.975 4.120 0.036 0.000 0.253 834 V C 2.680 178.792 176.094 0.029 0.000 1.072 834 V CA 1.926 64.269 62.300 0.073 0.000 1.084 834 V CB -1.057 30.788 31.823 0.036 0.000 0.676 834 V HN 0.842 nan 8.190 nan 0.000 0.469 835 Q N -0.351 119.456 119.800 0.011 0.000 2.297 835 Q HA -0.084 4.278 4.340 0.036 0.000 0.204 835 Q C 2.373 178.433 176.000 0.099 0.000 0.962 835 Q CA 1.442 57.249 55.803 0.007 0.000 0.879 835 Q CB -0.273 28.474 28.738 0.015 0.000 0.947 835 Q HN 0.651 nan 8.270 nan 0.000 0.462 836 S N 0.680 116.455 115.700 0.125 0.000 2.371 836 S HA -0.111 4.381 4.470 0.036 0.000 0.224 836 S C 1.125 175.900 174.600 0.291 0.000 1.029 836 S CA 1.114 59.416 58.200 0.170 0.000 0.978 836 S CB -0.193 63.106 63.200 0.166 0.000 0.833 836 S HN 0.351 nan 8.310 nan 0.000 0.466 837 D N 1.447 122.019 120.400 0.286 0.000 2.149 837 D HA -0.064 4.597 4.640 0.036 0.000 0.198 837 D C 1.907 178.505 176.300 0.496 0.000 0.990 837 D CA 0.654 54.899 54.000 0.407 0.000 0.839 837 D CB -0.422 40.650 40.800 0.454 0.000 0.948 837 D HN 0.182 nan 8.370 nan 0.000 0.460 838 V N 0.642 120.656 119.914 0.167 0.000 2.427 838 V HA -0.179 3.963 4.120 0.036 0.000 0.248 838 V C 2.061 178.362 176.094 0.345 0.000 1.051 838 V CA 1.131 63.431 62.300 -0.002 0.000 1.048 838 V CB -0.459 31.156 31.823 -0.348 0.000 0.666 838 V HN 0.414 nan 8.190 nan 0.000 0.456 839 W N 1.345 122.769 121.300 0.206 0.000 2.354 839 W HA -0.183 4.499 4.660 0.036 0.000 0.315 839 W C 2.462 179.227 176.519 0.410 0.000 1.206 839 W CA 2.042 59.575 57.345 0.313 0.000 1.290 839 W CB -0.721 28.906 29.460 0.278 0.000 1.152 839 W HN 0.319 nan 8.180 nan 0.000 0.489 840 S N 0.273 116.471 115.700 0.830 0.000 2.383 840 S HA -0.282 4.210 4.470 0.036 0.000 0.229 840 S C 1.530 176.457 174.600 0.545 0.000 1.030 840 S CA 1.710 60.344 58.200 0.722 0.000 1.002 840 S CB -1.179 62.392 63.200 0.619 0.000 0.829 840 S HN 0.432 nan 8.310 nan 0.000 0.467 841 Y N 2.545 123.103 120.300 0.431 0.000 2.151 841 Y HA -0.163 4.409 4.550 0.036 0.000 0.284 841 Y C 2.338 178.397 175.900 0.264 0.000 1.166 841 Y CA 1.316 59.635 58.100 0.364 0.000 1.163 841 Y CB -0.984 37.793 38.460 0.528 0.000 0.974 841 Y HN 0.208 nan 8.280 nan 0.000 0.511 842 G N 0.703 109.555 108.800 0.086 0.000 2.418 842 G HA2 -0.234 3.748 3.960 0.036 0.000 0.217 842 G HA3 -0.234 3.748 3.960 0.036 0.000 0.217 842 G C 1.541 176.490 174.900 0.081 0.000 1.158 842 G CA 1.132 46.101 45.100 -0.217 0.000 0.771 842 G HN 0.407 nan 8.290 nan 0.000 0.545 843 I N 0.865 121.661 120.570 0.378 0.000 2.399 843 I HA -0.104 4.088 4.170 0.036 0.000 0.254 843 I C 2.514 178.806 176.117 0.292 0.000 1.146 843 I CA 0.736 62.221 61.300 0.309 0.000 1.412 843 I CB -0.987 37.072 38.000 0.100 0.000 1.076 843 I HN 0.211 nan 8.210 nan 0.000 0.432 844 L N 0.011 121.367 121.223 0.222 0.000 2.131 844 L HA -0.096 4.266 4.340 0.036 0.000 0.206 844 L C 2.474 179.406 176.870 0.104 0.000 1.087 844 L CA 0.905 55.849 54.840 0.174 0.000 0.767 844 L CB -0.006 42.066 42.059 0.022 0.000 0.917 844 L HN 0.116 nan 8.230 nan 0.000 0.441 845 L N -1.426 119.788 121.223 -0.016 0.000 2.191 845 L HA -0.245 4.117 4.340 0.036 0.000 0.212 845 L C 2.260 179.351 176.870 0.368 0.000 1.103 845 L CA 1.324 56.253 54.840 0.147 0.000 0.769 845 L CB -0.497 41.572 42.059 0.018 0.000 0.908 845 L HN 0.490 nan 8.230 nan 0.000 0.438 846 W N 1.452 122.848 121.300 0.159 0.000 2.380 846 W HA -0.184 4.498 4.660 0.036 0.000 0.317 846 W C 2.476 179.114 176.519 0.198 0.000 1.196 846 W CA 1.573 59.044 57.345 0.209 0.000 1.307 846 W CB -0.131 29.436 29.460 0.179 0.000 1.157 846 W HN 0.060 nan 8.180 nan 0.000 0.483 847 E N -0.026 120.386 120.200 0.352 0.000 2.171 847 E HA -0.277 4.095 4.350 0.036 0.000 0.197 847 E C 2.083 178.700 176.600 0.029 0.000 0.997 847 E CA 1.767 58.282 56.400 0.192 0.000 0.810 847 E CB -0.507 29.381 29.700 0.314 0.000 0.738 847 E HN 0.407 nan 8.360 nan 0.000 0.467 848 I N -0.099 120.496 120.570 0.041 0.000 2.163 848 I HA -0.226 3.965 4.170 0.036 0.000 0.240 848 I C 1.802 177.731 176.117 -0.313 0.000 1.081 848 I CA 1.184 62.408 61.300 -0.127 0.000 1.353 848 I CB -0.147 37.728 38.000 -0.208 0.000 1.054 848 I HN 0.040 nan 8.210 nan 0.000 0.407 849 F N 0.582 120.493 119.950 -0.066 0.000 2.615 849 F HA -0.065 4.484 4.527 0.036 0.000 0.297 849 F C 2.541 178.293 175.800 -0.081 0.000 1.124 849 F CA 0.673 58.645 58.000 -0.047 0.000 1.451 849 F CB -0.367 38.626 39.000 -0.012 0.000 1.103 849 F HN 0.064 nan 8.300 nan 0.000 0.569 850 S N -0.238 115.335 115.700 -0.211 0.000 2.593 850 S HA 0.098 4.590 4.470 0.036 0.000 0.217 850 S C 0.944 175.457 174.600 -0.144 0.000 0.966 850 S CA -0.102 57.879 58.200 -0.366 0.000 0.914 850 S CB -0.686 61.818 63.200 -1.160 0.000 0.776 850 S HN 0.383 nan 8.310 nan 0.000 0.523 851 L N 0.481 121.635 121.223 -0.115 0.000 3.717 851 L HA -0.235 4.127 4.340 0.036 0.000 0.414 851 L C 1.113 177.941 176.870 -0.069 0.000 1.228 851 L CA 0.328 55.095 54.840 -0.123 0.000 0.918 851 L CB -2.058 39.908 42.059 -0.155 0.000 1.865 851 L HN 0.732 nan 8.230 nan 0.000 0.922 852 G N -1.374 107.400 108.800 -0.044 0.000 2.138 852 G HA2 -0.221 3.761 3.960 0.036 0.000 0.193 852 G HA3 -0.221 3.761 3.960 0.036 0.000 0.193 852 G C 0.188 175.132 174.900 0.073 0.000 0.998 852 G CA 0.070 45.190 45.100 0.034 0.000 0.668 852 G HN 0.258 nan 8.290 nan 0.000 0.516 853 L N 0.195 121.434 121.223 0.026 0.000 2.468 853 L HA 0.310 4.672 4.340 0.036 0.000 0.253 853 L C 1.055 178.114 176.870 0.315 0.000 1.237 853 L CA -0.544 54.380 54.840 0.140 0.000 0.823 853 L CB 0.356 42.475 42.059 0.100 0.000 1.124 853 L HN 0.287 nan 8.230 nan 0.000 0.504 854 N N 0.696 119.590 118.700 0.323 0.000 2.419 854 N HA 0.280 5.042 4.740 0.036 0.000 0.277 854 N C -2.567 173.040 175.510 0.163 0.000 1.006 854 N CA -1.593 51.614 53.050 0.262 0.000 0.923 854 N CB 1.618 40.217 38.487 0.186 0.000 1.140 854 N HN 0.175 nan 8.380 nan 0.000 0.488 855 P HA -0.115 nan 4.420 nan 0.000 0.266 855 P C -0.769 176.217 177.300 -0.524 0.000 1.180 855 P CA 0.642 63.317 63.100 -0.709 0.000 0.765 855 P CB -0.080 31.020 31.700 -1.000 0.000 0.806 856 Y N -0.422 119.566 120.300 -0.520 0.000 3.001 856 Y HA -0.175 4.396 4.550 0.036 0.000 0.199 856 Y C -1.468 174.366 175.900 -0.110 0.000 1.320 856 Y CA -0.400 57.559 58.100 -0.236 0.000 0.974 856 Y CB -2.515 35.872 38.460 -0.120 0.000 1.291 856 Y HN 0.396 nan 8.280 nan 0.000 0.465 857 P HA 0.125 nan 4.420 nan 0.000 0.261 857 P C 1.272 178.627 177.300 0.092 0.000 1.183 857 P CA 1.881 65.045 63.100 0.107 0.000 0.761 857 P CB 1.270 33.084 31.700 0.190 0.000 0.785 858 G N 3.965 112.805 108.800 0.066 0.000 2.454 858 G HA2 -0.273 3.709 3.960 0.036 0.000 0.225 858 G HA3 -0.273 3.709 3.960 0.036 0.000 0.225 858 G C 0.326 175.241 174.900 0.024 0.000 1.138 858 G CA -0.031 45.096 45.100 0.046 0.000 0.667 858 G HN 0.536 nan 8.290 nan 0.000 0.512 859 I N 2.000 122.594 120.570 0.040 0.000 2.752 859 I HA 0.300 4.491 4.170 0.036 0.000 0.287 859 I C 0.866 176.938 176.117 -0.075 0.000 1.188 859 I CA 0.057 61.364 61.300 0.011 0.000 1.427 859 I CB 0.692 38.748 38.000 0.092 0.000 1.365 859 I HN 0.164 nan 8.210 nan 0.000 0.585 860 L N 6.101 127.259 121.223 -0.107 0.000 2.322 860 L HA 0.367 4.729 4.340 0.036 0.000 0.279 860 L C -0.340 176.345 176.870 -0.307 0.000 1.036 860 L CA -0.845 53.894 54.840 -0.168 0.000 0.807 860 L CB 1.967 43.965 42.059 -0.101 0.000 1.226 860 L HN 0.270 nan 8.230 nan 0.000 0.433 861 V N 4.240 123.903 119.914 -0.418 0.000 2.397 861 V HA 0.173 4.315 4.120 0.036 0.000 0.262 861 V C -0.301 175.566 176.094 -0.378 0.000 1.047 861 V CA 0.184 62.121 62.300 -0.604 0.000 1.003 861 V CB -0.131 31.388 31.823 -0.507 0.000 1.037 861 V HN 0.995 nan 8.190 nan 0.000 0.480 862 N N 1.871 120.324 118.700 -0.412 0.000 3.355 862 N HA 0.151 4.913 4.740 0.036 0.000 0.238 862 N C 0.495 175.820 175.510 -0.309 0.000 1.466 862 N CA -0.143 52.720 53.050 -0.311 0.000 0.882 862 N CB 0.747 39.159 38.487 -0.125 0.000 1.406 862 N HN 0.043 nan 8.380 nan 0.000 0.500 863 S N -0.091 115.587 115.700 -0.037 0.000 2.461 863 S HA -0.339 4.152 4.470 0.036 0.000 0.266 863 S C 1.366 176.008 174.600 0.071 0.000 1.138 863 S CA 2.308 60.591 58.200 0.138 0.000 1.146 863 S CB -0.573 62.691 63.200 0.107 0.000 1.042 863 S HN 0.656 nan 8.310 nan 0.000 0.448 864 K N 0.445 120.842 120.400 -0.004 0.000 2.001 864 K HA 0.057 4.399 4.320 0.036 0.000 0.208 864 K C 1.703 178.273 176.600 -0.049 0.000 1.048 864 K CA 1.223 57.499 56.287 -0.019 0.000 0.932 864 K CB -0.727 31.752 32.500 -0.034 0.000 0.715 864 K HN 0.334 nan 8.250 nan 0.000 0.437 865 F N 0.573 120.375 119.950 -0.247 0.000 2.063 865 F HA -0.347 4.202 4.527 0.036 0.000 0.298 865 F C 1.706 177.388 175.800 -0.197 0.000 1.109 865 F CA 1.752 59.561 58.000 -0.318 0.000 1.212 865 F CB -0.758 37.946 39.000 -0.493 0.000 0.973 865 F HN 0.157 nan 8.300 nan 0.000 0.480 866 Y N 0.285 120.491 120.300 -0.156 0.000 2.114 866 Y HA -0.317 4.255 4.550 0.036 0.000 0.282 866 Y C 2.512 178.387 175.900 -0.042 0.000 1.165 866 Y CA 1.681 59.681 58.100 -0.167 0.000 1.148 866 Y CB -0.537 37.910 38.460 -0.020 0.000 0.972 866 Y HN 0.052 nan 8.280 nan 0.000 0.504 867 K N 0.104 120.581 120.400 0.128 0.000 2.211 867 K HA -0.139 4.202 4.320 0.036 0.000 0.203 867 K C 1.883 178.464 176.600 -0.031 0.000 1.050 867 K CA 1.027 57.349 56.287 0.058 0.000 0.945 867 K CB -0.207 32.311 32.500 0.030 0.000 0.732 867 K HN 0.321 nan 8.250 nan 0.000 0.451 868 L N 0.659 121.806 121.223 -0.126 0.000 1.973 868 L HA -0.192 4.170 4.340 0.036 0.000 0.208 868 L C 2.509 179.332 176.870 -0.078 0.000 1.073 868 L CA 1.216 55.968 54.840 -0.147 0.000 0.746 868 L CB -0.903 40.996 42.059 -0.267 0.000 0.891 868 L HN 0.075 nan 8.230 nan 0.000 0.433 869 V N -1.886 117.877 119.914 -0.252 0.000 2.380 869 V HA -0.317 3.825 4.120 0.036 0.000 0.251 869 V C 2.439 178.561 176.094 0.048 0.000 1.063 869 V CA 2.190 64.411 62.300 -0.131 0.000 1.055 869 V CB -0.874 30.751 31.823 -0.330 0.000 0.657 869 V HN 0.472 nan 8.190 nan 0.000 0.455 870 K N 0.160 120.598 120.400 0.064 0.000 2.103 870 K HA -0.160 4.182 4.320 0.036 0.000 0.204 870 K C 1.527 178.110 176.600 -0.029 0.000 1.052 870 K CA 1.584 57.871 56.287 0.000 0.000 0.945 870 K CB -0.276 32.114 32.500 -0.183 0.000 0.722 870 K HN 0.526 nan 8.250 nan 0.000 0.443 871 D N -0.037 120.356 120.400 -0.013 0.000 2.332 871 D HA 0.017 4.678 4.640 0.036 0.000 0.244 871 D C 0.763 177.086 176.300 0.038 0.000 1.136 871 D CA 0.978 54.975 54.000 -0.006 0.000 0.884 871 D CB 0.330 41.122 40.800 -0.014 0.000 0.906 871 D HN 0.578 nan 8.370 nan 0.000 0.520 872 G N 0.911 109.752 108.800 0.069 0.000 2.179 872 G HA2 -0.335 3.647 3.960 0.036 0.000 0.260 872 G HA3 -0.335 3.647 3.960 0.036 0.000 0.260 872 G C 0.230 175.192 174.900 0.104 0.000 0.977 872 G CA 0.005 45.159 45.100 0.091 0.000 0.641 872 G HN 0.429 nan 8.290 nan 0.000 0.533 873 Y N 1.947 122.233 120.300 -0.022 0.000 2.597 873 Y HA 0.505 5.077 4.550 0.036 0.000 0.336 873 Y C 0.502 176.360 175.900 -0.071 0.000 1.216 873 Y CA 0.357 58.432 58.100 -0.041 0.000 1.463 873 Y CB 0.508 38.921 38.460 -0.077 0.000 1.303 873 Y HN 0.440 nan 8.280 nan 0.000 0.576 874 Q N 4.726 123.989 119.800 -0.895 0.000 2.456 874 Q HA 0.443 4.804 4.340 0.036 0.000 0.283 874 Q C -1.074 174.291 176.000 -1.057 0.000 1.084 874 Q CA -1.107 54.171 55.803 -0.876 0.000 0.801 874 Q CB 2.670 31.235 28.738 -0.289 0.000 1.434 874 Q HN 0.694 nan 8.270 nan 0.000 0.419 875 M N 1.458 120.492 119.600 -0.944 0.000 2.217 875 M HA 0.322 4.824 4.480 0.036 0.000 0.354 875 M C 0.159 176.442 176.300 -0.028 0.000 1.225 875 M CA -0.208 54.724 55.300 -0.614 0.000 1.137 875 M CB 0.864 32.795 32.600 -1.116 0.000 1.576 875 M HN 0.760 nan 8.290 nan 0.000 0.461 876 A N 2.983 125.862 122.820 0.097 0.000 2.492 876 A HA -0.001 4.341 4.320 0.036 0.000 0.236 876 A C 0.156 177.943 177.584 0.339 0.000 1.078 876 A CA -0.122 52.034 52.037 0.198 0.000 0.773 876 A CB 0.130 19.220 19.000 0.150 0.000 1.023 876 A HN 0.825 nan 8.150 nan 0.000 0.504 877 Q N 0.577 120.347 119.800 -0.050 0.000 2.330 877 Q HA 0.205 4.567 4.340 0.036 0.000 0.279 877 Q C -2.203 173.814 176.000 0.029 0.000 1.024 877 Q CA -1.167 54.452 55.803 -0.306 0.000 0.900 877 Q CB 0.186 28.331 28.738 -0.988 0.000 1.221 877 Q HN 0.464 nan 8.270 nan 0.000 0.396 878 P HA 0.071 nan 4.420 nan 0.000 0.274 878 P C -0.531 176.707 177.300 -0.102 0.000 1.237 878 P CA 0.031 63.092 63.100 -0.065 0.000 0.793 878 P CB 0.797 32.365 31.700 -0.220 0.000 0.977 879 A N 1.044 123.756 122.820 -0.179 0.000 1.940 879 A HA -0.173 4.169 4.320 0.036 0.000 0.219 879 A C 1.327 178.607 177.584 -0.506 0.000 1.176 879 A CA 1.735 53.531 52.037 -0.403 0.000 0.631 879 A CB -1.395 17.226 19.000 -0.631 0.000 0.814 879 A HN 0.575 nan 8.150 nan 0.000 0.446 880 F N -0.543 119.418 119.950 0.018 0.000 2.664 880 F HA 0.471 5.020 4.527 0.036 0.000 0.303 880 F C 1.133 177.044 175.800 0.185 0.000 1.092 880 F CA 0.020 58.074 58.000 0.090 0.000 1.305 880 F CB 0.152 39.208 39.000 0.093 0.000 1.054 880 F HN 0.166 nan 8.300 nan 0.000 0.565 881 A N 1.453 124.368 122.820 0.159 0.000 2.302 881 A HA 0.520 4.862 4.320 0.036 0.000 0.295 881 A C -2.268 175.234 177.584 -0.137 0.000 1.235 881 A CA -1.568 50.368 52.037 -0.168 0.000 0.876 881 A CB -0.172 18.656 19.000 -0.287 0.000 1.133 881 A HN -0.058 nan 8.150 nan 0.000 0.533 882 P HA 0.016 nan 4.420 nan 0.000 0.270 882 P C 0.952 178.220 177.300 -0.053 0.000 1.227 882 P CA -0.192 62.868 63.100 -0.066 0.000 0.788 882 P CB 0.637 32.306 31.700 -0.052 0.000 0.926 883 K N 1.346 121.737 120.400 -0.015 0.000 2.026 883 K HA -0.203 4.139 4.320 0.036 0.000 0.208 883 K C 1.512 178.159 176.600 0.079 0.000 1.048 883 K CA 1.595 57.899 56.287 0.028 0.000 0.929 883 K CB -0.265 32.247 32.500 0.020 0.000 0.713 883 K HN 0.335 nan 8.250 nan 0.000 0.439 884 N N 1.280 120.025 118.700 0.075 0.000 2.018 884 N HA -0.195 4.567 4.740 0.036 0.000 0.196 884 N C 1.785 177.383 175.510 0.147 0.000 1.043 884 N CA 1.233 54.379 53.050 0.160 0.000 0.856 884 N CB -0.519 38.103 38.487 0.224 0.000 1.042 884 N HN 0.113 nan 8.380 nan 0.000 0.423 885 I N 0.778 121.373 120.570 0.041 0.000 2.185 885 I HA -0.278 3.914 4.170 0.036 0.000 0.246 885 I C 2.157 178.192 176.117 -0.135 0.000 1.088 885 I CA 0.862 62.115 61.300 -0.078 0.000 1.347 885 I CB -1.260 36.503 38.000 -0.395 0.000 1.041 885 I HN 0.214 nan 8.210 nan 0.000 0.415 886 Y N 0.712 120.877 120.300 -0.225 0.000 2.333 886 Y HA -0.182 4.390 4.550 0.036 0.000 0.290 886 Y C 2.612 178.399 175.900 -0.189 0.000 1.144 886 Y CA 1.594 59.573 58.100 -0.202 0.000 1.228 886 Y CB -0.223 38.162 38.460 -0.125 0.000 0.985 886 Y HN 0.041 nan 8.280 nan 0.000 0.542 887 S N 0.008 115.646 115.700 -0.103 0.000 2.555 887 S HA -0.014 4.478 4.470 0.036 0.000 0.230 887 S C 1.811 176.228 174.600 -0.304 0.000 0.978 887 S CA 0.927 59.013 58.200 -0.189 0.000 0.934 887 S CB -0.359 62.798 63.200 -0.073 0.000 0.766 887 S HN 0.495 nan 8.310 nan 0.000 0.533 888 I N 0.404 120.808 120.570 -0.278 0.000 2.480 888 I HA -0.090 4.102 4.170 0.036 0.000 0.251 888 I C 2.146 177.975 176.117 -0.480 0.000 1.124 888 I CA 0.809 61.952 61.300 -0.262 0.000 1.444 888 I CB -0.230 37.747 38.000 -0.038 0.000 1.098 888 I HN 0.310 nan 8.210 nan 0.000 0.428 889 M N 0.204 119.359 119.600 -0.742 0.000 2.086 889 M HA -0.254 4.248 4.480 0.036 0.000 0.261 889 M C 2.353 177.700 176.300 -1.589 0.000 1.067 889 M CA 1.978 56.431 55.300 -1.412 0.000 1.116 889 M CB -0.479 31.127 32.600 -1.658 0.000 1.348 889 M HN 0.216 nan 8.290 nan 0.000 0.407 890 Q N 0.089 119.272 119.800 -1.029 0.000 2.061 890 Q HA -0.182 4.180 4.340 0.036 0.000 0.204 890 Q C 2.306 178.098 176.000 -0.346 0.000 0.984 890 Q CA 1.777 57.267 55.803 -0.522 0.000 0.846 890 Q CB -0.430 28.096 28.738 -0.354 0.000 0.902 890 Q HN 0.608 nan 8.270 nan 0.000 0.421 891 A N 0.621 123.236 122.820 -0.342 0.000 1.877 891 A HA -0.211 4.130 4.320 0.036 0.000 0.216 891 A C 2.398 179.870 177.584 -0.186 0.000 1.186 891 A CA 1.484 53.394 52.037 -0.211 0.000 0.620 891 A CB -1.096 17.772 19.000 -0.220 0.000 0.822 891 A HN 0.528 nan 8.150 nan 0.000 0.443 892 C N -2.112 116.999 119.300 -0.315 0.000 2.413 892 C HA -0.143 4.339 4.460 0.036 0.000 0.277 892 C C 1.978 176.886 174.990 -0.136 0.000 1.265 892 C CA 0.276 59.158 59.018 -0.227 0.000 1.752 892 C CB -1.547 26.007 27.740 -0.309 0.000 1.998 892 C HN 0.813 nan 8.230 nan 0.000 0.489 893 W N 1.238 122.293 121.300 -0.408 0.000 3.405 893 W HA 0.465 5.147 4.660 0.036 0.000 0.300 893 W C 1.132 177.524 176.519 -0.211 0.000 1.286 893 W CA -0.643 56.228 57.345 -0.790 0.000 1.762 893 W CB -1.424 27.419 29.460 -1.029 0.000 1.087 893 W HN 0.267 nan 8.180 nan 0.000 0.703 894 A N 1.079 124.004 122.820 0.174 0.000 2.561 894 A HA 0.021 4.363 4.320 0.036 0.000 0.234 894 A C 1.301 179.085 177.584 0.332 0.000 1.055 894 A CA 0.147 52.299 52.037 0.191 0.000 0.756 894 A CB 0.470 19.553 19.000 0.138 0.000 0.986 894 A HN 0.288 nan 8.150 nan 0.000 0.505 895 L N 0.351 121.713 121.223 0.232 0.000 2.191 895 L HA -0.066 4.296 4.340 0.036 0.000 0.212 895 L C 1.319 178.249 176.870 0.100 0.000 1.103 895 L CA 1.352 56.311 54.840 0.199 0.000 0.769 895 L CB -0.141 41.972 42.059 0.089 0.000 0.908 895 L HN 0.890 nan 8.230 nan 0.000 0.438 896 E N -0.165 120.065 120.200 0.051 0.000 2.113 896 E HA 0.152 4.524 4.350 0.036 0.000 0.273 896 E C -1.800 174.852 176.600 0.086 0.000 0.924 896 E CA -2.021 54.389 56.400 0.018 0.000 0.764 896 E CB 1.735 31.388 29.700 -0.078 0.000 1.104 896 E HN -0.136 nan 8.360 nan 0.000 0.406 897 P HA -0.294 nan 4.420 nan 0.000 0.220 897 P C 1.140 178.490 177.300 0.083 0.000 1.155 897 P CA 2.309 65.458 63.100 0.081 0.000 0.880 897 P CB 0.026 31.750 31.700 0.039 0.000 0.790 898 T N -5.403 109.214 114.554 0.104 0.000 2.962 898 T HA -0.177 4.194 4.350 0.036 0.000 0.270 898 T C 1.564 176.335 174.700 0.118 0.000 1.088 898 T CA 1.235 63.399 62.100 0.106 0.000 1.127 898 T CB -1.041 67.903 68.868 0.126 0.000 0.883 898 T HN 0.350 nan 8.240 nan 0.000 0.493 899 H N 0.329 119.397 119.070 -0.004 0.000 2.553 899 H HA 0.267 4.845 4.556 0.036 0.000 0.265 899 H C 0.772 176.085 175.328 -0.026 0.000 0.964 899 H CA -0.317 55.723 56.048 -0.014 0.000 1.156 899 H CB 0.505 30.265 29.762 -0.004 0.000 1.411 899 H HN 0.320 nan 8.280 nan 0.000 0.558 900 R N 2.131 122.684 120.500 0.089 0.000 2.582 900 R HA 0.110 4.471 4.340 0.036 0.000 0.271 900 R C -1.899 174.366 176.300 -0.059 0.000 1.078 900 R CA -1.459 54.652 56.100 0.018 0.000 1.127 900 R CB 0.247 30.573 30.300 0.042 0.000 1.038 900 R HN 0.196 nan 8.270 nan 0.000 0.500 901 P HA 0.031 nan 4.420 nan 0.000 0.312 901 P C -0.432 176.764 177.300 -0.173 0.000 1.307 901 P CA -0.168 62.855 63.100 -0.128 0.000 0.738 901 P CB 0.302 31.922 31.700 -0.133 0.000 1.422 902 T N -4.516 109.942 114.554 -0.159 0.000 2.912 902 T HA 0.392 4.763 4.350 0.036 0.000 0.288 902 T C 0.865 175.464 174.700 -0.168 0.000 1.030 902 T CA -0.479 61.511 62.100 -0.185 0.000 1.020 902 T CB 0.401 69.225 68.868 -0.074 0.000 1.056 902 T HN 0.035 nan 8.240 nan 0.000 0.480 903 F N 0.508 120.410 119.950 -0.081 0.000 2.333 903 F HA 0.022 4.571 4.527 0.036 0.000 0.300 903 F C 2.617 178.366 175.800 -0.085 0.000 1.083 903 F CA 0.832 58.746 58.000 -0.144 0.000 1.395 903 F CB -0.585 38.315 39.000 -0.166 0.000 1.056 903 F HN 0.546 nan 8.300 nan 0.000 0.529 904 Q N 0.339 120.213 119.800 0.123 0.000 2.096 904 Q HA -0.131 4.231 4.340 0.036 0.000 0.197 904 Q C 2.062 178.106 176.000 0.073 0.000 0.964 904 Q CA 1.518 57.375 55.803 0.090 0.000 0.838 904 Q CB -0.294 28.488 28.738 0.074 0.000 0.906 904 Q HN 0.446 nan 8.270 nan 0.000 0.444 905 Q N -0.361 119.466 119.800 0.045 0.000 2.050 905 Q HA -0.083 4.279 4.340 0.036 0.000 0.202 905 Q C 2.101 178.160 176.000 0.099 0.000 0.980 905 Q CA 1.572 57.403 55.803 0.047 0.000 0.840 905 Q CB -0.114 28.619 28.738 -0.008 0.000 0.898 905 Q HN 0.419 nan 8.270 nan 0.000 0.424 906 I N -0.102 120.516 120.570 0.080 0.000 2.264 906 I HA -0.354 3.837 4.170 0.036 0.000 0.248 906 I C 2.303 178.527 176.117 0.179 0.000 1.111 906 I CA 0.658 62.045 61.300 0.144 0.000 1.382 906 I CB -0.273 37.777 38.000 0.084 0.000 1.060 906 I HN 0.368 nan 8.210 nan 0.000 0.418 907 C N -0.362 119.011 119.300 0.122 0.000 2.436 907 C HA -0.177 4.304 4.460 0.036 0.000 0.277 907 C C 3.368 178.419 174.990 0.101 0.000 1.241 907 C CA 1.670 60.749 59.018 0.102 0.000 1.721 907 C CB -0.794 26.995 27.740 0.082 0.000 2.043 907 C HN 0.559 nan 8.230 nan 0.000 0.472 908 S N -0.337 115.428 115.700 0.108 0.000 2.368 908 S HA -0.186 4.306 4.470 0.036 0.000 0.225 908 S C 1.694 176.367 174.600 0.121 0.000 1.030 908 S CA 1.586 59.844 58.200 0.097 0.000 0.999 908 S CB -0.513 62.744 63.200 0.094 0.000 0.844 908 S HN 0.556 nan 8.310 nan 0.000 0.459 909 F N 2.107 122.071 119.950 0.023 0.000 2.102 909 F HA 0.102 4.651 4.527 0.036 0.000 0.298 909 F C 1.765 177.585 175.800 0.032 0.000 1.105 909 F CA 1.340 59.352 58.000 0.020 0.000 1.239 909 F CB -0.510 38.496 39.000 0.010 0.000 0.991 909 F HN 0.185 nan 8.300 nan 0.000 0.474 910 L N -0.235 120.940 121.223 -0.080 0.000 2.353 910 L HA -0.194 4.168 4.340 0.036 0.000 0.220 910 L C 2.404 179.196 176.870 -0.129 0.000 1.133 910 L CA 1.051 55.803 54.840 -0.147 0.000 0.798 910 L CB -0.602 41.493 42.059 0.060 0.000 0.922 910 L HN 0.323 nan 8.230 nan 0.000 0.445 911 Q N 0.053 119.804 119.800 -0.080 0.000 2.008 911 Q HA -0.174 4.187 4.340 0.036 0.000 0.196 911 Q C 1.912 177.858 176.000 -0.090 0.000 0.973 911 Q CA 1.000 56.773 55.803 -0.050 0.000 0.826 911 Q CB 0.109 28.844 28.738 -0.006 0.000 0.894 911 Q HN 0.373 nan 8.270 nan 0.000 0.439 912 E N 0.249 120.382 120.200 -0.112 0.000 2.352 912 E HA -0.209 4.162 4.350 0.036 0.000 0.203 912 E C 0.527 177.034 176.600 -0.155 0.000 1.024 912 E CA 0.563 56.898 56.400 -0.109 0.000 0.842 912 E CB 0.107 29.757 29.700 -0.084 0.000 0.753 912 E HN 0.317 nan 8.360 nan 0.000 0.508 913 Q N -0.788 118.882 119.800 -0.217 0.000 2.404 913 Q HA 0.117 4.479 4.340 0.036 0.000 0.272 913 Q C 0.712 176.662 176.000 -0.083 0.000 0.939 913 Q CA 0.069 55.767 55.803 -0.175 0.000 0.945 913 Q CB 0.447 29.058 28.738 -0.212 0.000 1.195 913 Q HN 0.188 nan 8.270 nan 0.000 0.415 914 A N 0.351 123.134 122.820 -0.062 0.000 2.235 914 A HA -0.103 4.238 4.320 0.036 0.000 0.208 914 A C 1.837 179.407 177.584 -0.024 0.000 1.172 914 A CA 0.144 52.163 52.037 -0.030 0.000 0.786 914 A CB -0.092 18.895 19.000 -0.023 0.000 0.804 914 A HN 0.280 nan 8.150 nan 0.000 0.479 915 Q N -0.072 119.708 119.800 -0.033 0.000 2.458 915 Q HA -0.176 4.185 4.340 0.036 0.000 0.215 915 Q C 0.693 176.684 176.000 -0.015 0.000 0.989 915 Q CA 1.668 57.457 55.803 -0.024 0.000 0.895 915 Q CB -0.248 28.472 28.738 -0.029 0.000 0.934 915 Q HN 0.790 nan 8.270 nan 0.000 0.475 916 E N 0.000 120.193 120.200 -0.012 0.000 2.725 916 E HA 0.000 4.372 4.350 0.036 0.000 0.291 916 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 916 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 916 E HN 0.000 nan 8.360 nan 0.000 0.440