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 3hc8_1_A DATA FIRST_RESID 536 DATA SEQUENCE ETRELQSLAA AVVPSAQTLK ITDFSFSDFE LSDLETALCT IRMFTDLNLV DATA SEQUENCE QNFQMKHEVL CRWILSVKKN YRKNVAYHNW RHAFNTAQCM FAALKAGKIQ DATA SEQUENCE NKLTDLEILA LLIAALSHDL DHPGVSNQFL INTNSELALM YNDESLEHHH DATA SEQUENCE FDQCLMILNS PGNQILSGLS IEEYKTTLKI IKQAILATDL ALYIKRRGEF DATA SEQUENCE FELIRKNQFN LEDPHEKELF LAMLMTACDL SAITKPWPIQ QRIAELVATE DATA SEQUENCE FFDQGDRERK ELNIEPTDLM NREKKNKIPS MQVGFIDAIC LQLYEALTHV DATA SEQUENCE SEDCFPLLDG CRKNRQKWQA LAE 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 536 E HA 0.000 nan 4.350 nan 0.000 0.291 536 E C 0.000 176.569 176.600 -0.051 0.000 1.382 536 E CA 0.000 56.368 56.400 -0.053 0.000 0.976 536 E CB 0.000 29.667 29.700 -0.054 0.000 0.812 537 T N 2.971 117.501 114.554 -0.040 0.000 2.821 537 T HA -0.103 4.271 4.350 0.040 0.000 0.267 537 T C 1.618 176.298 174.700 -0.034 0.000 1.046 537 T CA 1.892 63.971 62.100 -0.034 0.000 1.139 537 T CB -0.024 68.829 68.868 -0.026 0.000 0.871 537 T HN 0.408 nan 8.240 nan 0.000 0.454 538 R N 0.421 120.901 120.500 -0.033 0.000 2.081 538 R HA -0.078 4.286 4.340 0.040 0.000 0.235 538 R C 2.285 178.563 176.300 -0.037 0.000 1.131 538 R CA 1.840 57.922 56.100 -0.030 0.000 0.960 538 R CB -0.231 30.052 30.300 -0.029 0.000 0.856 538 R HN 0.605 nan 8.270 nan 0.000 0.436 539 E N 0.438 120.609 120.200 -0.049 0.000 2.106 539 E HA -0.208 4.166 4.350 0.040 0.000 0.192 539 E C 2.005 178.567 176.600 -0.063 0.000 0.984 539 E CA 1.046 57.409 56.400 -0.061 0.000 0.806 539 E CB -0.182 29.471 29.700 -0.080 0.000 0.750 539 E HN 0.173 nan 8.360 nan 0.000 0.458 540 L N 1.465 122.651 121.223 -0.063 0.000 2.012 540 L HA -0.240 4.124 4.340 0.040 0.000 0.210 540 L C 2.101 178.945 176.870 -0.044 0.000 1.073 540 L CA 1.864 56.667 54.840 -0.062 0.000 0.748 540 L CB -0.331 41.693 42.059 -0.057 0.000 0.891 540 L HN 0.033 nan 8.230 nan 0.000 0.431 541 Q N -0.954 118.829 119.800 -0.030 0.000 2.119 541 Q HA -0.136 4.228 4.340 0.040 0.000 0.201 541 Q C 2.162 178.159 176.000 -0.005 0.000 0.972 541 Q CA 1.714 57.509 55.803 -0.012 0.000 0.847 541 Q CB -0.107 28.625 28.738 -0.010 0.000 0.903 541 Q HN 0.594 nan 8.270 nan 0.000 0.433 542 S N 1.162 116.853 115.700 -0.015 0.000 2.359 542 S HA -0.166 4.328 4.470 0.040 0.000 0.224 542 S C 1.830 176.429 174.600 -0.002 0.000 1.035 542 S CA 1.071 59.265 58.200 -0.010 0.000 1.018 542 S CB -0.324 62.862 63.200 -0.022 0.000 0.876 542 S HN 0.235 nan 8.310 nan 0.000 0.448 543 L N 1.926 123.139 121.223 -0.017 0.000 2.027 543 L HA 0.068 4.432 4.340 0.040 0.000 0.206 543 L C 2.382 179.269 176.870 0.027 0.000 1.074 543 L CA 1.888 56.721 54.840 -0.012 0.000 0.745 543 L CB -1.094 40.933 42.059 -0.053 0.000 0.898 543 L HN 0.261 nan 8.230 nan 0.000 0.433 544 A N -0.898 121.929 122.820 0.013 0.000 2.015 544 A HA 0.057 4.401 4.320 0.040 0.000 0.219 544 A C 2.275 179.986 177.584 0.211 0.000 1.163 544 A CA 1.358 53.448 52.037 0.087 0.000 0.646 544 A CB -0.861 18.153 19.000 0.023 0.000 0.806 544 A HN 0.529 nan 8.150 nan 0.000 0.448 545 A N -0.734 122.146 122.820 0.101 0.000 2.178 545 A HA 0.602 4.946 4.320 0.040 0.000 0.211 545 A C 1.329 178.948 177.584 0.058 0.000 1.157 545 A CA 0.677 52.756 52.037 0.069 0.000 0.780 545 A CB -0.602 18.419 19.000 0.036 0.000 0.828 545 A HN 0.863 nan 8.150 nan 0.000 0.476 546 A N 0.008 122.870 122.820 0.070 0.000 2.388 546 A HA 0.504 4.848 4.320 0.040 0.000 0.257 546 A C 0.261 177.879 177.584 0.057 0.000 1.095 546 A CA -0.252 51.817 52.037 0.052 0.000 0.791 546 A CB 0.137 19.165 19.000 0.045 0.000 1.029 546 A HN 0.346 nan 8.150 nan 0.000 0.489 547 V N 2.658 122.592 119.914 0.034 0.000 2.637 547 V HA 0.127 4.271 4.120 0.040 0.000 0.296 547 V C 0.276 176.395 176.094 0.041 0.000 1.046 547 V CA -0.082 62.234 62.300 0.027 0.000 1.066 547 V CB 1.182 33.015 31.823 0.017 0.000 0.968 547 V HN 0.545 nan 8.190 nan 0.000 0.483 548 V N 7.747 127.688 119.914 0.046 0.000 2.348 548 V HA 0.275 4.419 4.120 0.040 0.000 0.270 548 V C -1.821 174.301 176.094 0.046 0.000 1.037 548 V CA -1.469 60.867 62.300 0.060 0.000 0.872 548 V CB 0.885 32.759 31.823 0.084 0.000 1.002 548 V HN 0.823 nan 8.190 nan 0.000 0.464 549 P HA 0.146 nan 4.420 nan 0.000 0.271 549 P C 0.140 177.464 177.300 0.041 0.000 1.244 549 P CA -0.119 63.005 63.100 0.040 0.000 0.793 549 P CB 0.338 32.064 31.700 0.044 0.000 0.984 550 S N -0.111 115.613 115.700 0.040 0.000 2.600 550 S HA 0.325 4.819 4.470 0.040 0.000 0.265 550 S C 1.359 175.983 174.600 0.040 0.000 1.325 550 S CA -0.028 58.198 58.200 0.042 0.000 1.002 550 S CB 0.507 63.733 63.200 0.044 0.000 0.921 550 S HN 0.503 nan 8.310 nan 0.000 0.554 551 A N 0.757 123.603 122.820 0.043 0.000 1.940 551 A HA -0.143 4.201 4.320 0.040 0.000 0.219 551 A C 2.292 179.915 177.584 0.065 0.000 1.176 551 A CA 1.686 53.745 52.037 0.036 0.000 0.631 551 A CB -1.101 17.962 19.000 0.105 0.000 0.814 551 A HN 0.945 nan 8.150 nan 0.000 0.446 552 Q N -0.681 119.160 119.800 0.068 0.000 2.002 552 Q HA -0.191 4.173 4.340 0.040 0.000 0.204 552 Q C 2.125 178.164 176.000 0.065 0.000 0.988 552 Q CA 2.429 58.271 55.803 0.065 0.000 0.843 552 Q CB -0.411 28.359 28.738 0.054 0.000 0.908 552 Q HN 0.604 nan 8.270 nan 0.000 0.420 553 T N 1.749 116.338 114.554 0.058 0.000 2.720 553 T HA -0.140 4.234 4.350 0.040 0.000 0.268 553 T C 1.770 176.517 174.700 0.077 0.000 1.037 553 T CA 1.339 63.474 62.100 0.058 0.000 1.144 553 T CB -0.175 68.722 68.868 0.048 0.000 0.864 553 T HN 0.269 nan 8.240 nan 0.000 0.444 554 L N 0.258 121.532 121.223 0.087 0.000 2.478 554 L HA 0.142 4.506 4.340 0.040 0.000 0.223 554 L C 0.973 177.968 176.870 0.208 0.000 1.140 554 L CA 0.470 55.390 54.840 0.133 0.000 0.842 554 L CB -0.385 41.736 42.059 0.103 0.000 0.953 554 L HN 0.276 nan 8.230 nan 0.000 0.452 555 K N -0.318 120.177 120.400 0.158 0.000 3.209 555 K HA -0.225 4.119 4.320 0.040 0.000 0.289 555 K C 1.061 177.800 176.600 0.233 0.000 1.191 555 K CA 1.082 57.487 56.287 0.196 0.000 0.851 555 K CB -2.125 30.505 32.500 0.216 0.000 1.242 555 K HN 0.549 nan 8.250 nan 0.000 0.480 556 I N -3.214 117.391 120.570 0.059 0.000 3.176 556 I HA -0.088 4.106 4.170 0.040 0.000 0.275 556 I C 1.382 177.479 176.117 -0.032 0.000 1.298 556 I CA 1.080 62.243 61.300 -0.229 0.000 1.445 556 I CB -0.206 37.502 38.000 -0.487 0.000 1.075 556 I HN -0.023 nan 8.210 nan 0.000 0.482 557 T N 0.184 114.800 114.554 0.104 0.000 3.113 557 T HA 0.063 4.437 4.350 0.040 0.000 0.256 557 T C 0.296 174.924 174.700 -0.120 0.000 1.131 557 T CA 0.237 62.374 62.100 0.063 0.000 1.074 557 T CB -0.440 68.467 68.868 0.065 0.000 0.944 557 T HN 0.333 nan 8.240 nan 0.000 0.516 558 D N 1.075 121.457 120.400 -0.029 0.000 2.312 558 D HA 0.236 4.900 4.640 0.040 0.000 0.252 558 D C 0.513 176.803 176.300 -0.016 0.000 1.150 558 D CA -0.556 53.446 54.000 0.003 0.000 0.870 558 D CB 0.759 41.638 40.800 0.133 0.000 1.153 558 D HN 0.040 nan 8.370 nan 0.000 0.457 559 F N 0.866 120.856 119.950 0.067 0.000 2.202 559 F HA -0.161 4.376 4.527 0.016 0.000 0.301 559 F C 2.401 178.238 175.800 0.062 0.000 1.082 559 F CA 0.921 58.946 58.000 0.041 0.000 1.313 559 F CB -0.291 38.709 39.000 0.001 0.000 1.024 559 F HN 0.225 nan 8.300 nan 0.000 0.495 560 S N -0.593 115.250 115.700 0.239 0.000 2.603 560 S HA -0.006 4.488 4.470 0.040 0.000 0.220 560 S C 0.481 175.174 174.600 0.155 0.000 0.967 560 S CA -0.373 57.921 58.200 0.157 0.000 0.920 560 S CB -1.025 62.240 63.200 0.108 0.000 0.773 560 S HN 0.236 nan 8.310 nan 0.000 0.529 561 F N 3.037 123.007 119.950 0.033 0.000 2.637 561 F HA 0.076 4.624 4.527 0.034 0.000 0.372 561 F C 0.508 176.323 175.800 0.024 0.000 1.107 561 F CA 0.479 58.489 58.000 0.018 0.000 1.325 561 F CB 0.389 39.378 39.000 -0.017 0.000 1.016 561 F HN -0.025 nan 8.300 nan 0.000 0.593 562 S N 3.802 119.044 115.700 -0.764 0.000 2.538 562 S HA 0.249 4.743 4.470 0.040 0.000 0.288 562 S C 0.194 174.330 174.600 -0.772 0.000 1.108 562 S CA -0.363 57.525 58.200 -0.521 0.000 0.971 562 S CB 1.058 64.127 63.200 -0.218 0.000 1.041 562 S HN 0.788 nan 8.310 nan 0.000 0.483 563 D N 3.414 123.652 120.400 -0.271 0.000 2.360 563 D HA -0.066 4.599 4.640 0.040 0.000 0.210 563 D C 1.418 177.730 176.300 0.020 0.000 1.047 563 D CA 0.012 53.996 54.000 -0.026 0.000 0.854 563 D CB -0.209 40.782 40.800 0.319 0.000 0.936 563 D HN 0.520 nan 8.370 nan 0.000 0.514 564 F N 2.391 122.277 119.950 -0.107 0.000 2.154 564 F HA -0.189 4.359 4.527 0.036 0.000 0.301 564 F C 1.347 177.109 175.800 -0.063 0.000 1.087 564 F CA 1.652 59.609 58.000 -0.072 0.000 1.274 564 F CB 0.080 39.033 39.000 -0.077 0.000 1.009 564 F HN -0.141 nan 8.300 nan 0.000 0.485 565 E N 0.277 120.406 120.200 -0.118 0.000 2.479 565 E HA 0.171 4.545 4.350 0.040 0.000 0.193 565 E C 0.018 176.527 176.600 -0.152 0.000 1.049 565 E CA 0.092 56.382 56.400 -0.183 0.000 0.870 565 E CB -0.139 29.527 29.700 -0.057 0.000 0.944 565 E HN 0.318 nan 8.360 nan 0.000 0.492 566 L N 1.362 122.510 121.223 -0.124 0.000 2.325 566 L HA 0.351 4.715 4.340 0.040 0.000 0.279 566 L C 0.563 177.372 176.870 -0.101 0.000 1.054 566 L CA -0.991 53.803 54.840 -0.078 0.000 0.804 566 L CB 1.383 43.431 42.059 -0.019 0.000 1.200 566 L HN 0.041 nan 8.230 nan 0.000 0.436 567 S N -0.145 115.506 115.700 -0.081 0.000 2.614 567 S HA 0.106 4.600 4.470 0.040 0.000 0.265 567 S C 0.523 175.081 174.600 -0.070 0.000 1.303 567 S CA -0.704 57.449 58.200 -0.078 0.000 1.000 567 S CB 1.241 64.402 63.200 -0.064 0.000 0.935 567 S HN 0.596 nan 8.310 nan 0.000 0.551 568 D N 0.390 120.755 120.400 -0.059 0.000 2.133 568 D HA -0.113 4.551 4.640 0.040 0.000 0.195 568 D C 1.765 178.022 176.300 -0.071 0.000 0.997 568 D CA 1.139 55.109 54.000 -0.049 0.000 0.840 568 D CB -0.518 40.235 40.800 -0.078 0.000 0.947 568 D HN 0.460 nan 8.370 nan 0.000 0.452 569 L N 1.363 122.544 121.223 -0.069 0.000 2.013 569 L HA -0.197 4.167 4.340 0.040 0.000 0.212 569 L C 1.862 178.711 176.870 -0.036 0.000 1.073 569 L CA 1.839 56.645 54.840 -0.056 0.000 0.753 569 L CB -0.544 41.489 42.059 -0.044 0.000 0.890 569 L HN 0.023 nan 8.230 nan 0.000 0.432 570 E N -1.055 119.123 120.200 -0.036 0.000 2.110 570 E HA -0.221 4.153 4.350 0.040 0.000 0.193 570 E C 2.021 178.598 176.600 -0.038 0.000 0.988 570 E CA 1.721 58.113 56.400 -0.013 0.000 0.804 570 E CB -0.323 29.375 29.700 -0.004 0.000 0.745 570 E HN 0.774 nan 8.360 nan 0.000 0.458 571 T N -0.752 113.704 114.554 -0.164 0.000 2.833 571 T HA -0.069 4.305 4.350 0.040 0.000 0.269 571 T C 2.055 176.677 174.700 -0.130 0.000 1.054 571 T CA 1.063 62.850 62.100 -0.523 0.000 1.135 571 T CB -0.147 68.212 68.868 -0.849 0.000 0.869 571 T HN 0.150 nan 8.240 nan 0.000 0.466 572 A N 1.573 124.401 122.820 0.013 0.000 1.897 572 A HA 0.255 4.599 4.320 0.040 0.000 0.215 572 A C 2.465 180.114 177.584 0.109 0.000 1.181 572 A CA 1.094 53.181 52.037 0.084 0.000 0.620 572 A CB -0.819 18.165 19.000 -0.027 0.000 0.821 572 A HN 0.532 nan 8.150 nan 0.000 0.443 573 L N -0.725 120.542 121.223 0.073 0.000 2.046 573 L HA -0.264 4.100 4.340 0.040 0.000 0.208 573 L C 2.739 179.681 176.870 0.119 0.000 1.077 573 L CA 1.300 56.194 54.840 0.090 0.000 0.747 573 L CB -0.793 41.306 42.059 0.066 0.000 0.896 573 L HN 0.482 nan 8.230 nan 0.000 0.432 574 C N -0.512 118.875 119.300 0.146 0.000 2.413 574 C HA -0.184 4.300 4.460 0.040 0.000 0.276 574 C C 2.963 178.049 174.990 0.160 0.000 1.236 574 C CA 1.539 60.657 59.018 0.166 0.000 1.735 574 C CB -0.929 27.033 27.740 0.371 0.000 2.031 574 C HN 0.550 nan 8.230 nan 0.000 0.474 575 T N 1.498 116.239 114.554 0.312 0.000 2.652 575 T HA -0.140 4.234 4.350 0.040 0.000 0.267 575 T C 1.604 176.531 174.700 0.379 0.000 1.039 575 T CA 1.659 63.984 62.100 0.374 0.000 1.153 575 T CB -0.355 68.832 68.868 0.531 0.000 0.863 575 T HN 0.489 nan 8.240 nan 0.000 0.428 576 I N 0.955 121.702 120.570 0.295 0.000 2.194 576 I HA -0.235 3.959 4.170 0.040 0.000 0.246 576 I C 2.776 179.031 176.117 0.229 0.000 1.093 576 I CA 1.315 62.773 61.300 0.264 0.000 1.355 576 I CB -0.352 37.757 38.000 0.183 0.000 1.046 576 I HN 0.079 nan 8.210 nan 0.000 0.413 577 R N 1.274 121.846 120.500 0.120 0.000 2.096 577 R HA -0.124 4.240 4.340 0.040 0.000 0.235 577 R C 2.113 178.376 176.300 -0.063 0.000 1.127 577 R CA 1.707 57.824 56.100 0.029 0.000 0.968 577 R CB -0.451 29.825 30.300 -0.039 0.000 0.861 577 R HN 0.291 nan 8.270 nan 0.000 0.440 578 M N -0.943 118.551 119.600 -0.177 0.000 2.086 578 M HA -0.117 4.387 4.480 0.040 0.000 0.261 578 M C 1.854 178.180 176.300 0.044 0.000 1.067 578 M CA 1.812 56.940 55.300 -0.286 0.000 1.116 578 M CB -0.412 31.999 32.600 -0.314 0.000 1.348 578 M HN 0.075 nan 8.290 nan 0.000 0.407 579 F N 0.306 120.309 119.950 0.089 0.000 2.134 579 F HA -0.204 4.348 4.527 0.041 0.000 0.299 579 F C 2.632 178.510 175.800 0.130 0.000 1.097 579 F CA 1.654 59.728 58.000 0.123 0.000 1.264 579 F CB -0.849 38.217 39.000 0.111 0.000 1.001 579 F HN 0.137 nan 8.300 nan 0.000 0.479 580 T N -1.059 113.668 114.554 0.289 0.000 2.701 580 T HA -0.157 4.217 4.350 0.040 0.000 0.263 580 T C 1.269 176.075 174.700 0.176 0.000 1.040 580 T CA 1.616 63.839 62.100 0.204 0.000 1.147 580 T CB -0.367 68.596 68.868 0.158 0.000 0.865 580 T HN 0.072 nan 8.240 nan 0.000 0.426 581 D N 0.806 121.325 120.400 0.198 0.000 2.348 581 D HA 0.088 4.752 4.640 0.040 0.000 0.216 581 D C 1.382 177.812 176.300 0.217 0.000 0.970 581 D CA 0.328 54.463 54.000 0.225 0.000 0.889 581 D CB -0.191 40.800 40.800 0.319 0.000 0.912 581 D HN 0.308 nan 8.370 nan 0.000 0.524 582 L N -0.219 121.140 121.223 0.226 0.000 2.611 582 L HA 0.140 4.504 4.340 0.040 0.000 0.229 582 L C -0.121 176.817 176.870 0.113 0.000 1.137 582 L CA -0.022 54.897 54.840 0.131 0.000 0.901 582 L CB -0.449 41.680 42.059 0.117 0.000 1.098 582 L HN -0.035 nan 8.230 nan 0.000 0.456 583 N N -1.113 117.658 118.700 0.120 0.000 2.741 583 N HA -0.227 4.537 4.740 0.040 0.000 0.250 583 N C 0.787 176.360 175.510 0.106 0.000 1.115 583 N CA 0.332 53.432 53.050 0.085 0.000 0.724 583 N CB -1.228 37.278 38.487 0.032 0.000 1.090 583 N HN 0.300 nan 8.380 nan 0.000 0.558 584 L N -1.442 119.911 121.223 0.217 0.000 2.202 584 L HA 0.065 4.429 4.340 0.040 0.000 0.205 584 L C 1.961 179.045 176.870 0.357 0.000 1.083 584 L CA 0.600 55.669 54.840 0.382 0.000 0.790 584 L CB -0.108 42.221 42.059 0.449 0.000 0.942 584 L HN 0.119 nan 8.230 nan 0.000 0.452 585 V N -0.272 119.799 119.914 0.262 0.000 2.453 585 V HA -0.239 3.905 4.120 0.040 0.000 0.247 585 V C 2.378 178.543 176.094 0.118 0.000 1.048 585 V CA 1.534 63.946 62.300 0.187 0.000 1.049 585 V CB -0.320 31.602 31.823 0.166 0.000 0.672 585 V HN 0.385 nan 8.190 nan 0.000 0.457 586 Q N 0.736 120.582 119.800 0.078 0.000 1.969 586 Q HA -0.128 4.236 4.340 0.040 0.000 0.198 586 Q C 2.217 178.184 176.000 -0.054 0.000 0.978 586 Q CA 1.830 57.643 55.803 0.016 0.000 0.830 586 Q CB -0.615 28.126 28.738 0.005 0.000 0.896 586 Q HN 0.541 nan 8.270 nan 0.000 0.431 587 N N -0.854 117.751 118.700 -0.157 0.000 2.091 587 N HA -0.170 4.594 4.740 0.040 0.000 0.193 587 N C 0.487 175.680 175.510 -0.528 0.000 1.021 587 N CA 1.398 54.175 53.050 -0.455 0.000 0.862 587 N CB -0.057 37.914 38.487 -0.862 0.000 1.018 587 N HN 0.250 nan 8.380 nan 0.000 0.429 588 F N 0.649 120.624 119.950 0.041 0.000 2.654 588 F HA 0.294 4.844 4.527 0.039 0.000 0.303 588 F C 0.378 176.192 175.800 0.022 0.000 1.099 588 F CA -0.259 57.761 58.000 0.033 0.000 1.270 588 F CB -0.037 38.986 39.000 0.039 0.000 1.024 588 F HN -0.119 nan 8.300 nan 0.000 0.548 589 Q N 0.626 120.497 119.800 0.118 0.000 2.439 589 Q HA -0.227 4.137 4.340 0.040 0.000 0.325 589 Q C -0.251 175.798 176.000 0.081 0.000 1.372 589 Q CA 0.447 56.296 55.803 0.077 0.000 0.909 589 Q CB -1.579 27.192 28.738 0.055 0.000 1.167 589 Q HN 0.492 nan 8.270 nan 0.000 0.418 590 M N 0.994 120.646 119.600 0.088 0.000 2.185 590 M HA 0.185 4.689 4.480 0.040 0.000 0.357 590 M C 0.576 176.901 176.300 0.040 0.000 1.260 590 M CA 0.304 55.630 55.300 0.043 0.000 1.124 590 M CB 0.684 33.290 32.600 0.011 0.000 1.600 590 M HN -0.018 nan 8.290 nan 0.000 0.467 591 K N 1.423 121.838 120.400 0.024 0.000 2.350 591 K HA -0.019 4.325 4.320 0.040 0.000 0.279 591 K C 0.759 177.392 176.600 0.056 0.000 1.027 591 K CA -0.131 56.182 56.287 0.043 0.000 0.969 591 K CB 0.692 33.208 32.500 0.026 0.000 0.954 591 K HN 0.561 nan 8.250 nan 0.000 0.474 592 H N 2.536 121.602 119.070 -0.008 0.000 2.352 592 H HA -0.168 4.412 4.556 0.039 0.000 0.299 592 H C 1.783 177.105 175.328 -0.010 0.000 1.097 592 H CA 2.131 58.174 56.048 -0.008 0.000 1.311 592 H CB 0.362 30.125 29.762 0.002 0.000 1.377 592 H HN 0.756 nan 8.280 nan 0.000 0.504 593 E N -0.257 119.927 120.200 -0.027 0.000 2.152 593 E HA -0.106 4.268 4.350 0.040 0.000 0.192 593 E C 2.198 178.751 176.600 -0.079 0.000 0.983 593 E CA 1.063 57.414 56.400 -0.082 0.000 0.818 593 E CB 0.139 29.837 29.700 -0.002 0.000 0.758 593 E HN 0.393 nan 8.360 nan 0.000 0.467 594 V N 1.520 121.406 119.914 -0.048 0.000 2.307 594 V HA -0.245 3.899 4.120 0.040 0.000 0.245 594 V C 2.493 178.564 176.094 -0.038 0.000 1.045 594 V CA 1.415 63.696 62.300 -0.031 0.000 1.024 594 V CB -0.535 31.272 31.823 -0.027 0.000 0.651 594 V HN 0.307 nan 8.190 nan 0.000 0.449 595 L N -0.043 121.116 121.223 -0.107 0.000 2.046 595 L HA -0.168 4.196 4.340 0.040 0.000 0.208 595 L C 2.395 179.223 176.870 -0.069 0.000 1.077 595 L CA 2.064 56.814 54.840 -0.150 0.000 0.747 595 L CB -0.938 40.970 42.059 -0.253 0.000 0.896 595 L HN 0.365 nan 8.230 nan 0.000 0.432 596 C N -0.575 118.625 119.300 -0.168 0.000 2.432 596 C HA -0.142 4.342 4.460 0.040 0.000 0.277 596 C C 2.891 177.833 174.990 -0.080 0.000 1.249 596 C CA 1.080 60.003 59.018 -0.158 0.000 1.725 596 C CB -1.007 26.575 27.740 -0.264 0.000 2.028 596 C HN 0.567 nan 8.230 nan 0.000 0.477 597 R N -0.843 119.625 120.500 -0.052 0.000 2.081 597 R HA -0.207 4.157 4.340 0.040 0.000 0.235 597 R C 2.167 178.464 176.300 -0.005 0.000 1.131 597 R CA 2.065 58.145 56.100 -0.034 0.000 0.960 597 R CB -0.421 29.871 30.300 -0.013 0.000 0.856 597 R HN 0.742 nan 8.270 nan 0.000 0.436 598 W N 1.046 122.275 121.300 -0.119 0.000 2.355 598 W HA -0.139 4.544 4.660 0.038 0.000 0.309 598 W C 1.637 178.106 176.519 -0.084 0.000 1.206 598 W CA 1.430 58.718 57.345 -0.094 0.000 1.284 598 W CB -0.286 29.113 29.460 -0.102 0.000 1.145 598 W HN 0.015 nan 8.180 nan 0.000 0.502 599 I N 0.432 120.997 120.570 -0.008 0.000 2.163 599 I HA -0.373 3.821 4.170 0.040 0.000 0.243 599 I C 2.427 178.301 176.117 -0.405 0.000 1.085 599 I CA 1.580 62.763 61.300 -0.195 0.000 1.347 599 I CB -0.782 37.234 38.000 0.027 0.000 1.044 599 I HN 0.011 nan 8.210 nan 0.000 0.408 600 L N -0.417 120.625 121.223 -0.302 0.000 2.141 600 L HA -0.174 4.190 4.340 0.040 0.000 0.209 600 L C 2.640 179.307 176.870 -0.338 0.000 1.094 600 L CA 0.964 55.601 54.840 -0.338 0.000 0.763 600 L CB -0.503 41.421 42.059 -0.225 0.000 0.908 600 L HN 0.183 nan 8.230 nan 0.000 0.437 601 S N -0.444 115.071 115.700 -0.309 0.000 2.355 601 S HA -0.137 4.357 4.470 0.040 0.000 0.222 601 S C 2.063 176.449 174.600 -0.356 0.000 1.031 601 S CA 1.127 59.156 58.200 -0.287 0.000 0.993 601 S CB -0.140 62.921 63.200 -0.232 0.000 0.859 601 S HN 0.149 nan 8.310 nan 0.000 0.453 602 V N 2.313 121.904 119.914 -0.538 0.000 2.255 602 V HA -0.253 3.891 4.120 0.040 0.000 0.247 602 V C 2.406 178.392 176.094 -0.180 0.000 1.051 602 V CA 2.141 64.191 62.300 -0.416 0.000 1.018 602 V CB -0.627 30.855 31.823 -0.569 0.000 0.641 602 V HN 0.478 nan 8.190 nan 0.000 0.445 603 K N 1.130 121.240 120.400 -0.483 0.000 2.032 603 K HA -0.263 4.081 4.320 0.040 0.000 0.209 603 K C 2.209 178.660 176.600 -0.248 0.000 1.048 603 K CA 2.147 58.028 56.287 -0.677 0.000 0.927 603 K CB -0.264 31.388 32.500 -1.414 0.000 0.712 603 K HN 0.613 nan 8.250 nan 0.000 0.441 604 K N -0.438 119.812 120.400 -0.249 0.000 2.365 604 K HA -0.057 4.287 4.320 0.040 0.000 0.199 604 K C 0.702 177.254 176.600 -0.080 0.000 1.045 604 K CA 1.160 57.360 56.287 -0.146 0.000 0.962 604 K CB 0.031 32.439 32.500 -0.154 0.000 0.759 604 K HN 0.109 nan 8.250 nan 0.000 0.469 605 N N 0.306 118.947 118.700 -0.098 0.000 2.276 605 N HA 0.044 4.808 4.740 0.040 0.000 0.212 605 N C -0.993 174.384 175.510 -0.222 0.000 1.127 605 N CA 0.073 53.040 53.050 -0.139 0.000 0.834 605 N CB 0.219 38.590 38.487 -0.193 0.000 1.014 605 N HN 0.165 nan 8.380 nan 0.000 0.491 606 Y N 0.843 121.146 120.300 0.005 0.000 2.387 606 Y HA 0.335 4.911 4.550 0.043 0.000 0.330 606 Y C 0.840 176.772 175.900 0.054 0.000 1.133 606 Y CA -0.704 57.433 58.100 0.063 0.000 1.152 606 Y CB 1.133 39.670 38.460 0.128 0.000 1.215 606 Y HN -0.313 nan 8.280 nan 0.000 0.466 607 R N 2.225 122.857 120.500 0.219 0.000 2.357 607 R HA 0.216 4.580 4.340 0.040 0.000 0.296 607 R C 0.453 176.836 176.300 0.138 0.000 1.052 607 R CA -0.554 55.631 56.100 0.142 0.000 0.988 607 R CB 0.915 31.290 30.300 0.126 0.000 1.025 607 R HN 0.724 nan 8.270 nan 0.000 0.469 608 K N 1.486 121.942 120.400 0.093 0.000 2.432 608 K HA -0.067 4.277 4.320 0.040 0.000 0.196 608 K C 0.702 177.337 176.600 0.059 0.000 1.038 608 K CA 0.754 57.085 56.287 0.072 0.000 0.986 608 K CB 0.091 32.619 32.500 0.046 0.000 0.782 608 K HN 0.521 nan 8.250 nan 0.000 0.485 609 N N 0.014 118.751 118.700 0.061 0.000 2.268 609 N HA 0.002 4.766 4.740 0.040 0.000 0.204 609 N C -0.423 175.121 175.510 0.056 0.000 1.124 609 N CA -0.118 52.963 53.050 0.051 0.000 0.838 609 N CB 0.343 38.856 38.487 0.044 0.000 0.994 609 N HN -0.214 nan 8.380 nan 0.000 0.489 610 V N 0.884 120.840 119.914 0.071 0.000 2.370 610 V HA 0.556 4.700 4.120 0.040 0.000 0.283 610 V C 1.226 177.341 176.094 0.034 0.000 1.023 610 V CA -0.520 61.823 62.300 0.072 0.000 0.857 610 V CB 0.815 32.712 31.823 0.123 0.000 0.985 610 V HN 0.309 nan 8.190 nan 0.000 0.443 611 A N 4.141 126.965 122.820 0.007 0.000 1.902 611 A HA -0.172 4.172 4.320 0.040 0.000 0.217 611 A C 1.763 179.331 177.584 -0.026 0.000 1.181 611 A CA 2.064 54.090 52.037 -0.017 0.000 0.623 611 A CB -0.311 18.659 19.000 -0.050 0.000 0.818 611 A HN 0.932 nan 8.150 nan 0.000 0.443 612 Y N -0.963 119.182 120.300 -0.257 0.000 2.576 612 Y HA 0.241 4.813 4.550 0.037 0.000 0.282 612 Y C 0.669 176.310 175.900 -0.432 0.000 1.139 612 Y CA 0.297 58.144 58.100 -0.421 0.000 1.265 612 Y CB -0.034 38.019 38.460 -0.678 0.000 1.376 612 Y HN 0.378 nan 8.280 nan 0.000 0.511 613 H N 2.991 121.795 119.070 -0.444 0.000 2.970 613 H HA 0.210 4.791 4.556 0.042 0.000 0.226 613 H C -0.355 174.895 175.328 -0.130 0.000 1.909 613 H CA 0.026 55.782 56.048 -0.487 0.000 1.388 613 H CB -0.931 28.393 29.762 -0.731 0.000 1.773 613 H HN 0.402 nan 8.280 nan 0.000 0.559 614 N N -0.628 118.023 118.700 -0.081 0.000 3.091 614 N HA -0.032 4.732 4.740 0.040 0.000 0.329 614 N C 0.785 176.093 175.510 -0.337 0.000 1.430 614 N CA -1.024 52.032 53.050 0.011 0.000 0.755 614 N CB 0.811 39.321 38.487 0.039 0.000 1.626 614 N HN 0.405 nan 8.380 nan 0.000 0.614 615 W N 0.879 121.909 121.300 -0.451 0.000 2.342 615 W HA -0.119 4.568 4.660 0.045 0.000 0.297 615 W C 1.167 177.490 176.519 -0.328 0.000 1.213 615 W CA 1.196 58.168 57.345 -0.621 0.000 1.251 615 W CB 0.002 29.302 29.460 -0.266 0.000 1.136 615 W HN 0.454 nan 8.180 nan 0.000 0.526 616 R N -0.164 120.102 120.500 -0.391 0.000 2.092 616 R HA -0.184 4.180 4.340 0.040 0.000 0.231 616 R C 1.985 178.117 176.300 -0.279 0.000 1.119 616 R CA 1.998 57.899 56.100 -0.332 0.000 0.970 616 R CB -1.575 28.677 30.300 -0.079 0.000 0.864 616 R HN 0.436 nan 8.270 nan 0.000 0.440 617 H N 0.912 119.734 119.070 -0.414 0.000 2.326 617 H HA 0.053 4.632 4.556 0.038 0.000 0.301 617 H C 1.778 176.873 175.328 -0.388 0.000 1.081 617 H CA 1.915 57.703 56.048 -0.433 0.000 1.334 617 H CB -0.151 29.186 29.762 -0.708 0.000 1.385 617 H HN 0.158 nan 8.280 nan 0.000 0.504 618 A N 0.362 122.773 122.820 -0.682 0.000 1.883 618 A HA -0.188 4.156 4.320 0.040 0.000 0.217 618 A C 2.407 179.647 177.584 -0.574 0.000 1.186 618 A CA 1.689 53.348 52.037 -0.630 0.000 0.624 618 A CB -1.387 17.172 19.000 -0.736 0.000 0.822 618 A HN 0.584 nan 8.150 nan 0.000 0.444 619 F N 1.320 120.671 119.950 -0.999 0.000 2.102 619 F HA -0.195 4.355 4.527 0.038 0.000 0.298 619 F C 1.856 177.377 175.800 -0.465 0.000 1.105 619 F CA 2.119 59.578 58.000 -0.901 0.000 1.239 619 F CB -0.779 37.502 39.000 -1.199 0.000 0.991 619 F HN 0.320 nan 8.300 nan 0.000 0.474 620 N N -0.795 117.581 118.700 -0.540 0.000 2.166 620 N HA -0.167 4.597 4.740 0.040 0.000 0.186 620 N C 1.647 176.933 175.510 -0.374 0.000 1.019 620 N CA 1.928 54.731 53.050 -0.412 0.000 0.856 620 N CB -0.280 38.134 38.487 -0.122 0.000 0.993 620 N HN 0.278 nan 8.380 nan 0.000 0.426 621 T N 0.351 114.667 114.554 -0.396 0.000 2.708 621 T HA -0.149 4.225 4.350 0.040 0.000 0.266 621 T C 2.037 176.584 174.700 -0.255 0.000 1.037 621 T CA 1.315 63.238 62.100 -0.295 0.000 1.146 621 T CB -0.476 68.227 68.868 -0.274 0.000 0.865 621 T HN 0.336 nan 8.240 nan 0.000 0.435 622 A N 1.505 124.152 122.820 -0.289 0.000 1.908 622 A HA -0.186 4.158 4.320 0.040 0.000 0.218 622 A C 2.351 179.755 177.584 -0.301 0.000 1.181 622 A CA 1.722 53.615 52.037 -0.239 0.000 0.627 622 A CB -0.735 18.148 19.000 -0.195 0.000 0.818 622 A HN 0.419 nan 8.150 nan 0.000 0.445 623 Q N -0.273 119.210 119.800 -0.527 0.000 2.084 623 Q HA -0.201 4.163 4.340 0.040 0.000 0.202 623 Q C 2.254 178.074 176.000 -0.300 0.000 0.978 623 Q CA 1.994 57.449 55.803 -0.580 0.000 0.844 623 Q CB -0.791 27.309 28.738 -1.065 0.000 0.898 623 Q HN 0.667 nan 8.270 nan 0.000 0.426 624 C N 0.308 119.481 119.300 -0.212 0.000 2.425 624 C HA -0.130 4.354 4.460 0.040 0.000 0.277 624 C C 2.815 177.795 174.990 -0.016 0.000 1.280 624 C CA 1.176 60.164 59.018 -0.050 0.000 1.744 624 C CB -0.960 26.787 27.740 0.013 0.000 1.989 624 C HN 0.657 nan 8.230 nan 0.000 0.491 625 M N 0.013 119.577 119.600 -0.060 0.000 2.080 625 M HA -0.077 4.427 4.480 0.040 0.000 0.260 625 M C 1.774 178.054 176.300 -0.034 0.000 1.068 625 M CA 2.003 57.276 55.300 -0.045 0.000 1.109 625 M CB -1.155 31.400 32.600 -0.075 0.000 1.342 625 M HN 0.495 nan 8.290 nan 0.000 0.405 626 F N 0.346 120.179 119.950 -0.195 0.000 2.095 626 F HA -0.157 4.389 4.527 0.032 0.000 0.298 626 F C 2.104 177.780 175.800 -0.207 0.000 1.104 626 F CA 2.024 59.905 58.000 -0.198 0.000 1.232 626 F CB -0.827 38.026 39.000 -0.244 0.000 0.987 626 F HN 0.213 nan 8.300 nan 0.000 0.475 627 A N 0.347 123.073 122.820 -0.157 0.000 1.877 627 A HA -0.080 4.264 4.320 0.040 0.000 0.216 627 A C 2.412 179.735 177.584 -0.436 0.000 1.186 627 A CA 1.897 53.665 52.037 -0.448 0.000 0.620 627 A CB -1.623 16.998 19.000 -0.632 0.000 0.822 627 A HN 0.523 nan 8.150 nan 0.000 0.443 628 A N -0.341 122.435 122.820 -0.074 0.000 1.908 628 A HA -0.063 4.281 4.320 0.040 0.000 0.218 628 A C 2.194 179.801 177.584 0.039 0.000 1.181 628 A CA 1.591 53.733 52.037 0.175 0.000 0.627 628 A CB -0.616 18.509 19.000 0.208 0.000 0.818 628 A HN 0.477 nan 8.150 nan 0.000 0.445 629 L N -1.042 120.129 121.223 -0.087 0.000 2.027 629 L HA -0.161 4.203 4.340 0.040 0.000 0.206 629 L C 2.626 179.382 176.870 -0.191 0.000 1.074 629 L CA 1.301 56.071 54.840 -0.116 0.000 0.745 629 L CB -0.379 41.581 42.059 -0.165 0.000 0.898 629 L HN 0.230 nan 8.230 nan 0.000 0.433 630 K N 0.087 120.263 120.400 -0.373 0.000 2.035 630 K HA 0.068 4.412 4.320 0.040 0.000 0.213 630 K C 2.147 178.624 176.600 -0.205 0.000 1.027 630 K CA 1.304 57.367 56.287 -0.374 0.000 0.950 630 K CB -0.769 31.343 32.500 -0.646 0.000 0.790 630 K HN 0.139 nan 8.250 nan 0.000 0.448 631 A N 0.949 123.626 122.820 -0.238 0.000 1.972 631 A HA -0.066 4.278 4.320 0.040 0.000 0.219 631 A C 2.188 179.804 177.584 0.054 0.000 1.169 631 A CA 2.080 54.046 52.037 -0.119 0.000 0.635 631 A CB -0.923 17.937 19.000 -0.232 0.000 0.810 631 A HN 0.467 nan 8.150 nan 0.000 0.446 632 G N -1.536 107.331 108.800 0.113 0.000 2.813 632 G HA2 0.153 4.137 3.960 0.040 0.000 0.209 632 G HA3 0.153 4.137 3.960 0.040 0.000 0.209 632 G C 0.668 175.660 174.900 0.155 0.000 1.150 632 G CA 0.443 45.709 45.100 0.277 0.000 0.785 632 G HN 0.476 nan 8.290 nan 0.000 0.535 633 K N -0.435 120.007 120.400 0.070 0.000 3.069 633 K HA -0.157 4.187 4.320 0.040 0.000 0.267 633 K C 0.970 177.616 176.600 0.076 0.000 1.082 633 K CA 0.584 56.900 56.287 0.050 0.000 0.782 633 K CB -1.394 31.139 32.500 0.055 0.000 1.230 633 K HN 0.330 nan 8.250 nan 0.000 0.488 634 I N 0.470 121.100 120.570 0.100 0.000 2.876 634 I HA -0.151 4.043 4.170 0.040 0.000 0.264 634 I C 2.687 178.866 176.117 0.103 0.000 1.204 634 I CA 1.107 62.499 61.300 0.153 0.000 1.485 634 I CB -0.644 37.501 38.000 0.241 0.000 1.103 634 I HN 0.373 nan 8.210 nan 0.000 0.446 635 Q N 1.613 121.434 119.800 0.035 0.000 2.112 635 Q HA -0.227 4.137 4.340 0.040 0.000 0.206 635 Q C 1.780 177.796 176.000 0.027 0.000 0.987 635 Q CA 1.784 57.594 55.803 0.012 0.000 0.858 635 Q CB -0.001 28.712 28.738 -0.041 0.000 0.905 635 Q HN 0.542 nan 8.270 nan 0.000 0.420 636 N N 0.080 118.794 118.700 0.023 0.000 2.348 636 N HA -0.144 4.620 4.740 0.040 0.000 0.185 636 N C 0.912 176.435 175.510 0.021 0.000 1.019 636 N CA 1.087 54.148 53.050 0.018 0.000 0.880 636 N CB 0.020 38.516 38.487 0.015 0.000 0.965 636 N HN 0.303 nan 8.380 nan 0.000 0.437 637 K N 0.196 120.618 120.400 0.037 0.000 2.374 637 K HA 0.256 4.600 4.320 0.040 0.000 0.196 637 K C 0.259 176.884 176.600 0.041 0.000 1.023 637 K CA 0.167 56.466 56.287 0.019 0.000 1.103 637 K CB 0.678 33.177 32.500 -0.000 0.000 0.848 637 K HN 0.044 nan 8.250 nan 0.000 0.528 638 L N 0.480 121.742 121.223 0.065 0.000 2.323 638 L HA 0.341 4.705 4.340 0.040 0.000 0.265 638 L C 0.464 177.369 176.870 0.058 0.000 1.012 638 L CA -1.149 53.738 54.840 0.078 0.000 0.820 638 L CB 1.863 43.988 42.059 0.109 0.000 1.334 638 L HN -0.003 nan 8.230 nan 0.000 0.427 639 T N -4.137 110.454 114.554 0.062 0.000 2.816 639 T HA 0.120 4.494 4.350 0.040 0.000 0.282 639 T C 0.548 175.306 174.700 0.097 0.000 0.993 639 T CA -0.605 61.536 62.100 0.068 0.000 0.994 639 T CB 1.085 69.995 68.868 0.070 0.000 1.025 639 T HN 0.496 nan 8.240 nan 0.000 0.529 640 D N 0.025 120.503 120.400 0.129 0.000 2.117 640 D HA -0.051 4.613 4.640 0.040 0.000 0.197 640 D C 2.120 178.611 176.300 0.318 0.000 0.987 640 D CA 0.878 55.011 54.000 0.222 0.000 0.829 640 D CB -0.246 40.673 40.800 0.198 0.000 0.961 640 D HN 0.431 nan 8.370 nan 0.000 0.460 641 L N 0.747 122.136 121.223 0.277 0.000 2.042 641 L HA -0.192 4.172 4.340 0.040 0.000 0.210 641 L C 2.323 179.212 176.870 0.032 0.000 1.076 641 L CA 1.347 56.257 54.840 0.118 0.000 0.749 641 L CB -0.340 41.769 42.059 0.084 0.000 0.893 641 L HN 0.066 nan 8.230 nan 0.000 0.432 642 E N 0.104 120.335 120.200 0.052 0.000 2.077 642 E HA -0.236 4.138 4.350 0.040 0.000 0.193 642 E C 2.176 178.786 176.600 0.017 0.000 0.989 642 E CA 1.282 57.699 56.400 0.027 0.000 0.800 642 E CB -0.091 29.637 29.700 0.048 0.000 0.746 642 E HN 0.463 nan 8.360 nan 0.000 0.452 643 I N 0.565 121.160 120.570 0.042 0.000 2.179 643 I HA -0.253 3.941 4.170 0.040 0.000 0.242 643 I C 2.388 178.500 176.117 -0.007 0.000 1.088 643 I CA 0.523 61.837 61.300 0.023 0.000 1.357 643 I CB -0.173 37.857 38.000 0.049 0.000 1.051 643 I HN 0.121 nan 8.210 nan 0.000 0.409 644 L N 1.135 122.365 121.223 0.012 0.000 1.990 644 L HA -0.239 4.125 4.340 0.040 0.000 0.213 644 L C 2.550 179.377 176.870 -0.072 0.000 1.072 644 L CA 2.341 57.147 54.840 -0.057 0.000 0.755 644 L CB -0.767 41.151 42.059 -0.235 0.000 0.889 644 L HN 0.229 nan 8.230 nan 0.000 0.432 645 A N -0.833 121.945 122.820 -0.070 0.000 1.902 645 A HA -0.154 4.190 4.320 0.040 0.000 0.217 645 A C 2.278 179.851 177.584 -0.020 0.000 1.181 645 A CA 1.874 53.883 52.037 -0.047 0.000 0.623 645 A CB -0.905 18.063 19.000 -0.054 0.000 0.818 645 A HN 0.504 nan 8.150 nan 0.000 0.443 646 L N -1.145 120.057 121.223 -0.035 0.000 2.042 646 L HA -0.194 4.170 4.340 0.040 0.000 0.210 646 L C 2.559 179.405 176.870 -0.039 0.000 1.076 646 L CA 1.182 55.995 54.840 -0.045 0.000 0.749 646 L CB -0.453 41.571 42.059 -0.059 0.000 0.893 646 L HN 0.447 nan 8.230 nan 0.000 0.432 647 L N -0.053 121.128 121.223 -0.069 0.000 2.027 647 L HA -0.189 4.175 4.340 0.040 0.000 0.206 647 L C 2.299 179.196 176.870 0.045 0.000 1.074 647 L CA 1.720 56.491 54.840 -0.116 0.000 0.745 647 L CB -0.364 41.466 42.059 -0.381 0.000 0.898 647 L HN 0.091 nan 8.230 nan 0.000 0.433 648 I N -0.577 120.064 120.570 0.118 0.000 2.163 648 I HA -0.321 3.873 4.170 0.040 0.000 0.243 648 I C 2.559 178.868 176.117 0.319 0.000 1.085 648 I CA 1.259 62.755 61.300 0.326 0.000 1.347 648 I CB -0.657 37.455 38.000 0.187 0.000 1.044 648 I HN 0.349 nan 8.210 nan 0.000 0.408 649 A N 0.750 123.680 122.820 0.183 0.000 1.902 649 A HA -0.168 4.176 4.320 0.040 0.000 0.217 649 A C 2.562 180.263 177.584 0.194 0.000 1.181 649 A CA 1.863 54.004 52.037 0.173 0.000 0.623 649 A CB -0.864 18.182 19.000 0.077 0.000 0.818 649 A HN 0.437 nan 8.150 nan 0.000 0.443 650 A N -0.135 122.753 122.820 0.113 0.000 1.883 650 A HA -0.112 4.232 4.320 0.040 0.000 0.217 650 A C 2.175 179.910 177.584 0.251 0.000 1.186 650 A CA 1.664 53.760 52.037 0.097 0.000 0.624 650 A CB -0.717 18.265 19.000 -0.030 0.000 0.822 650 A HN 0.483 nan 8.150 nan 0.000 0.444 651 L N -0.497 120.867 121.223 0.234 0.000 2.083 651 L HA -0.129 4.235 4.340 0.040 0.000 0.209 651 L C 2.334 179.402 176.870 0.329 0.000 1.083 651 L CA 1.508 56.511 54.840 0.272 0.000 0.752 651 L CB -0.201 42.122 42.059 0.440 0.000 0.899 651 L HN 0.304 nan 8.230 nan 0.000 0.433 652 S N -1.776 114.125 115.700 0.335 0.000 2.535 652 S HA -0.017 4.477 4.470 0.040 0.000 0.214 652 S C 1.632 176.339 174.600 0.178 0.000 0.980 652 S CA -0.183 58.177 58.200 0.265 0.000 0.907 652 S CB -0.229 63.140 63.200 0.282 0.000 0.790 652 S HN 0.555 nan 8.310 nan 0.000 0.510 653 H N 0.223 119.376 119.070 0.137 0.000 2.546 653 H HA 0.168 4.747 4.556 0.039 0.000 0.277 653 H C -0.254 174.975 175.328 -0.165 0.000 1.004 653 H CA 0.779 56.862 56.048 0.058 0.000 1.231 653 H CB 0.000 29.792 29.762 0.049 0.000 1.382 653 H HN 0.190 nan 8.280 nan 0.000 0.580 654 D N 1.030 121.045 120.400 -0.642 0.000 2.571 654 D HA 0.206 4.870 4.640 0.040 0.000 0.239 654 D C 0.183 176.119 176.300 -0.607 0.000 1.267 654 D CA -0.320 53.134 54.000 -0.910 0.000 0.823 654 D CB 0.509 41.134 40.800 -0.291 0.000 1.056 654 D HN 0.246 nan 8.370 nan 0.000 0.494 655 L N 1.203 122.113 121.223 -0.523 0.000 2.578 655 L HA -0.073 4.291 4.340 0.040 0.000 0.279 655 L C 0.867 177.600 176.870 -0.228 0.000 1.227 655 L CA 0.523 54.953 54.840 -0.684 0.000 0.900 655 L CB 0.145 41.963 42.059 -0.403 0.000 1.144 655 L HN 0.069 nan 8.230 nan 0.000 0.496 656 D N 1.187 121.400 120.400 -0.312 0.000 2.772 656 D HA -0.282 4.382 4.640 0.040 0.000 0.233 656 D C 0.209 176.639 176.300 0.217 0.000 1.143 656 D CA 0.795 54.801 54.000 0.011 0.000 0.700 656 D CB -1.156 39.689 40.800 0.076 0.000 1.076 656 D HN 0.639 nan 8.370 nan 0.000 0.430 657 H N -0.546 118.621 119.070 0.162 0.000 2.929 657 H HA 0.208 4.789 4.556 0.042 0.000 0.317 657 H C -1.270 174.151 175.328 0.156 0.000 1.031 657 H CA -0.695 55.501 56.048 0.247 0.000 1.466 657 H CB 1.107 30.981 29.762 0.187 0.000 1.482 657 H HN 0.030 nan 8.280 nan 0.000 0.561 658 P HA 0.099 nan 4.420 nan 0.000 0.249 658 P C 0.497 177.909 177.300 0.186 0.000 1.229 658 P CA 1.115 64.302 63.100 0.144 0.000 0.788 658 P CB 0.513 32.234 31.700 0.035 0.000 1.072 659 G N -0.166 108.882 108.800 0.413 0.000 2.143 659 G HA2 -0.175 3.809 3.960 0.040 0.000 0.249 659 G HA3 -0.175 3.809 3.960 0.040 0.000 0.249 659 G C 0.055 175.058 174.900 0.171 0.000 0.981 659 G CA 0.147 45.417 45.100 0.283 0.000 0.665 659 G HN 0.576 nan 8.290 nan 0.000 0.528 660 V N -1.762 118.222 119.914 0.117 0.000 3.001 660 V HA 0.958 5.102 4.120 0.040 0.000 0.314 660 V C 0.522 176.688 176.094 0.120 0.000 1.099 660 V CA -0.070 62.207 62.300 -0.039 0.000 0.989 660 V CB 1.646 33.150 31.823 -0.533 0.000 1.040 660 V HN 1.378 nan 8.190 nan 0.000 0.434 661 S N 1.676 117.471 115.700 0.157 0.000 2.645 661 S HA 0.283 4.777 4.470 0.040 0.000 0.266 661 S C 0.779 175.468 174.600 0.149 0.000 1.258 661 S CA 0.372 58.675 58.200 0.171 0.000 0.990 661 S CB 0.158 63.445 63.200 0.145 0.000 0.967 661 S HN 0.852 nan 8.310 nan 0.000 0.556 662 N N 0.799 119.562 118.700 0.105 0.000 2.091 662 N HA -0.225 4.539 4.740 0.040 0.000 0.193 662 N C 1.801 177.372 175.510 0.101 0.000 1.021 662 N CA 1.809 54.910 53.050 0.085 0.000 0.862 662 N CB -0.304 38.227 38.487 0.073 0.000 1.018 662 N HN 0.596 nan 8.380 nan 0.000 0.429 663 Q N 0.053 119.917 119.800 0.107 0.000 2.124 663 Q HA -0.097 4.267 4.340 0.040 0.000 0.202 663 Q C 1.674 177.734 176.000 0.100 0.000 0.977 663 Q CA 1.102 56.956 55.803 0.086 0.000 0.850 663 Q CB -0.377 28.405 28.738 0.073 0.000 0.901 663 Q HN 0.418 nan 8.270 nan 0.000 0.429 664 F N 0.428 120.391 119.950 0.021 0.000 2.095 664 F HA -0.194 4.358 4.527 0.041 0.000 0.298 664 F C 1.531 177.338 175.800 0.011 0.000 1.104 664 F CA 1.314 59.327 58.000 0.022 0.000 1.232 664 F CB -0.053 38.969 39.000 0.037 0.000 0.987 664 F HN 0.016 nan 8.300 nan 0.000 0.475 665 L N -0.354 120.992 121.223 0.204 0.000 2.093 665 L HA -0.213 4.151 4.340 0.040 0.000 0.208 665 L C 2.433 179.296 176.870 -0.011 0.000 1.085 665 L CA 1.206 56.105 54.840 0.098 0.000 0.755 665 L CB -0.722 41.392 42.059 0.092 0.000 0.904 665 L HN 0.193 nan 8.230 nan 0.000 0.435 666 I N 0.272 120.840 120.570 -0.003 0.000 2.142 666 I HA -0.326 3.868 4.170 0.040 0.000 0.240 666 I C 2.107 178.179 176.117 -0.075 0.000 1.078 666 I CA 1.823 63.109 61.300 -0.023 0.000 1.343 666 I CB -0.466 37.535 38.000 0.002 0.000 1.046 666 I HN 0.333 nan 8.210 nan 0.000 0.405 667 N N -0.088 118.540 118.700 -0.120 0.000 2.149 667 N HA -0.172 4.592 4.740 0.040 0.000 0.188 667 N C 1.332 176.707 175.510 -0.224 0.000 1.019 667 N CA 1.810 54.757 53.050 -0.172 0.000 0.857 667 N CB -0.149 38.206 38.487 -0.221 0.000 0.997 667 N HN 0.462 nan 8.380 nan 0.000 0.426 668 T N -1.551 112.815 114.554 -0.314 0.000 3.219 668 T HA 0.124 4.498 4.350 0.040 0.000 0.249 668 T C 0.170 174.788 174.700 -0.136 0.000 1.099 668 T CA -0.307 61.628 62.100 -0.275 0.000 0.988 668 T CB -0.173 68.456 68.868 -0.399 0.000 0.999 668 T HN 0.116 nan 8.240 nan 0.000 0.550 669 N N 1.989 120.626 118.700 -0.104 0.000 2.716 669 N HA -0.168 4.596 4.740 0.040 0.000 0.250 669 N C 0.087 175.567 175.510 -0.051 0.000 1.033 669 N CA 1.071 54.081 53.050 -0.065 0.000 0.727 669 N CB -1.669 36.784 38.487 -0.057 0.000 0.950 669 N HN 0.883 nan 8.380 nan 0.000 0.541 670 S N -0.494 115.180 115.700 -0.044 0.000 2.572 670 S HA 0.108 4.602 4.470 0.040 0.000 0.279 670 S C 1.359 175.935 174.600 -0.040 0.000 1.341 670 S CA -0.309 57.873 58.200 -0.031 0.000 1.043 670 S CB 1.336 64.530 63.200 -0.010 0.000 0.887 670 S HN 0.248 nan 8.310 nan 0.000 0.516 671 E N 2.125 122.295 120.200 -0.049 0.000 2.209 671 E HA -0.145 4.229 4.350 0.040 0.000 0.196 671 E C 1.743 178.292 176.600 -0.086 0.000 0.993 671 E CA 1.173 57.533 56.400 -0.065 0.000 0.819 671 E CB -0.458 29.204 29.700 -0.063 0.000 0.745 671 E HN 0.686 nan 8.360 nan 0.000 0.477 672 L N 0.792 121.973 121.223 -0.069 0.000 2.012 672 L HA -0.203 4.161 4.340 0.040 0.000 0.210 672 L C 2.658 179.543 176.870 0.024 0.000 1.073 672 L CA 1.199 56.021 54.840 -0.029 0.000 0.748 672 L CB -0.524 41.522 42.059 -0.022 0.000 0.891 672 L HN 0.139 nan 8.230 nan 0.000 0.431 673 A N -0.471 122.361 122.820 0.020 0.000 1.972 673 A HA -0.201 4.143 4.320 0.040 0.000 0.219 673 A C 2.185 179.765 177.584 -0.006 0.000 1.169 673 A CA 1.456 53.517 52.037 0.039 0.000 0.635 673 A CB -0.543 18.468 19.000 0.018 0.000 0.810 673 A HN 0.305 nan 8.150 nan 0.000 0.446 674 L N -0.758 120.432 121.223 -0.055 0.000 2.027 674 L HA -0.065 4.299 4.340 0.040 0.000 0.206 674 L C 2.568 179.350 176.870 -0.148 0.000 1.074 674 L CA 1.980 56.771 54.840 -0.081 0.000 0.745 674 L CB -0.518 41.493 42.059 -0.079 0.000 0.898 674 L HN 0.421 nan 8.230 nan 0.000 0.433 675 M N -1.950 117.490 119.600 -0.266 0.000 2.144 675 M HA -0.255 4.249 4.480 0.040 0.000 0.260 675 M C 0.699 176.643 176.300 -0.593 0.000 1.067 675 M CA 1.804 56.792 55.300 -0.519 0.000 1.095 675 M CB -0.173 31.904 32.600 -0.873 0.000 1.365 675 M HN 0.213 nan 8.290 nan 0.000 0.406 676 Y N -0.578 119.674 120.300 -0.080 0.000 2.696 676 Y HA 0.252 4.826 4.550 0.041 0.000 0.260 676 Y C 0.198 176.051 175.900 -0.078 0.000 1.165 676 Y CA -1.084 56.934 58.100 -0.138 0.000 1.189 676 Y CB -0.526 37.831 38.460 -0.173 0.000 1.180 676 Y HN 0.231 nan 8.280 nan 0.000 0.538 677 N N 0.755 119.476 118.700 0.033 0.000 2.735 677 N HA -0.239 4.525 4.740 0.040 0.000 0.248 677 N C -0.553 174.988 175.510 0.051 0.000 1.083 677 N CA 1.510 54.577 53.050 0.028 0.000 0.703 677 N CB -1.428 37.073 38.487 0.024 0.000 1.005 677 N HN 0.453 nan 8.380 nan 0.000 0.550 678 D N -1.988 118.452 120.400 0.066 0.000 3.077 678 D HA -0.205 4.459 4.640 0.040 0.000 0.217 678 D C -0.396 175.956 176.300 0.086 0.000 1.162 678 D CA 1.388 55.428 54.000 0.067 0.000 0.943 678 D CB -1.111 39.712 40.800 0.038 0.000 1.122 678 D HN 0.723 nan 8.370 nan 0.000 0.413 679 E N 0.011 120.282 120.200 0.118 0.000 2.145 679 E HA 0.466 4.840 4.350 0.040 0.000 0.270 679 E C -0.330 176.383 176.600 0.188 0.000 0.906 679 E CA -0.509 55.968 56.400 0.128 0.000 0.761 679 E CB 1.297 31.069 29.700 0.120 0.000 1.116 679 E HN 0.031 nan 8.360 nan 0.000 0.408 680 S N 2.361 118.136 115.700 0.126 0.000 3.910 680 S HA -0.235 4.259 4.470 0.040 0.000 0.807 680 S C 1.222 175.881 174.600 0.098 0.000 1.063 680 S CA 0.278 58.526 58.200 0.081 0.000 1.185 680 S CB -0.572 62.621 63.200 -0.010 0.000 1.659 680 S HN 0.777 nan 8.310 nan 0.000 0.369 681 L N 1.573 122.733 121.223 -0.105 0.000 2.786 681 L HA -0.433 3.931 4.340 0.040 0.000 0.203 681 L C 2.291 178.818 176.870 -0.571 0.000 1.116 681 L CA 2.483 57.111 54.840 -0.352 0.000 0.843 681 L CB -0.718 41.141 42.059 -0.334 0.000 0.931 681 L HN 0.745 nan 8.230 nan 0.000 0.447 682 E N -1.519 118.544 120.200 -0.228 0.000 2.072 682 E HA -0.146 4.228 4.350 0.040 0.000 0.191 682 E C 2.014 178.510 176.600 -0.174 0.000 0.985 682 E CA 1.148 57.495 56.400 -0.088 0.000 0.801 682 E CB -0.202 29.478 29.700 -0.034 0.000 0.750 682 E HN 0.546 nan 8.360 nan 0.000 0.452 683 H N -0.269 118.648 119.070 -0.255 0.000 2.319 683 H HA -0.151 4.429 4.556 0.041 0.000 0.299 683 H C 2.212 177.396 175.328 -0.241 0.000 1.092 683 H CA 1.753 57.543 56.048 -0.429 0.000 1.302 683 H CB -0.312 28.670 29.762 -1.301 0.000 1.373 683 H HN 0.379 nan 8.280 nan 0.000 0.497 684 H N 0.447 119.401 119.070 -0.193 0.000 2.321 684 H HA -0.139 4.441 4.556 0.040 0.000 0.300 684 H C 2.071 177.368 175.328 -0.052 0.000 1.087 684 H CA 1.317 57.320 56.048 -0.074 0.000 1.319 684 H CB 0.233 29.922 29.762 -0.121 0.000 1.379 684 H HN 0.423 nan 8.280 nan 0.000 0.501 685 H N -0.368 118.670 119.070 -0.052 0.000 2.319 685 H HA -0.168 4.413 4.556 0.041 0.000 0.297 685 H C 2.279 177.584 175.328 -0.037 0.000 1.097 685 H CA 1.395 57.387 56.048 -0.092 0.000 1.285 685 H CB -1.081 28.692 29.762 0.018 0.000 1.368 685 H HN 0.388 nan 8.280 nan 0.000 0.495 686 F N 2.152 122.113 119.950 0.018 0.000 2.134 686 F HA -0.163 4.387 4.527 0.039 0.000 0.299 686 F C 2.202 178.005 175.800 0.004 0.000 1.097 686 F CA 1.644 59.650 58.000 0.009 0.000 1.264 686 F CB -0.355 38.632 39.000 -0.020 0.000 1.001 686 F HN 0.022 nan 8.300 nan 0.000 0.479 687 D N -0.290 119.997 120.400 -0.188 0.000 2.104 687 D HA -0.207 4.457 4.640 0.040 0.000 0.194 687 D C 2.097 178.239 176.300 -0.264 0.000 0.994 687 D CA 1.513 55.373 54.000 -0.233 0.000 0.830 687 D CB -0.219 40.581 40.800 0.001 0.000 0.959 687 D HN 0.305 nan 8.370 nan 0.000 0.452 688 Q N -0.104 119.532 119.800 -0.274 0.000 2.096 688 Q HA -0.154 4.210 4.340 0.040 0.000 0.204 688 Q C 2.558 178.457 176.000 -0.169 0.000 0.982 688 Q CA 1.156 56.815 55.803 -0.241 0.000 0.850 688 Q CB -1.131 27.425 28.738 -0.303 0.000 0.901 688 Q HN 0.472 nan 8.270 nan 0.000 0.422 689 C N 0.607 119.817 119.300 -0.149 0.000 2.413 689 C HA -0.122 4.362 4.460 0.040 0.000 0.276 689 C C 2.788 177.733 174.990 -0.076 0.000 1.236 689 C CA 0.510 59.501 59.018 -0.046 0.000 1.735 689 C CB -1.145 26.625 27.740 0.051 0.000 2.031 689 C HN 0.458 nan 8.230 nan 0.000 0.474 690 L N 0.248 121.291 121.223 -0.301 0.000 2.017 690 L HA -0.192 4.172 4.340 0.040 0.000 0.208 690 L C 2.798 179.614 176.870 -0.090 0.000 1.073 690 L CA 2.223 56.915 54.840 -0.247 0.000 0.745 690 L CB -0.777 41.022 42.059 -0.433 0.000 0.894 690 L HN 0.506 nan 8.230 nan 0.000 0.432 691 M N -0.038 119.498 119.600 -0.106 0.000 2.106 691 M HA -0.275 4.229 4.480 0.040 0.000 0.259 691 M C 2.214 178.509 176.300 -0.009 0.000 1.068 691 M CA 1.997 57.267 55.300 -0.051 0.000 1.100 691 M CB -0.111 32.449 32.600 -0.067 0.000 1.351 691 M HN 0.172 nan 8.290 nan 0.000 0.404 692 I N 0.077 120.648 120.570 0.001 0.000 2.286 692 I HA -0.302 3.892 4.170 0.040 0.000 0.245 692 I C 2.189 178.415 176.117 0.181 0.000 1.104 692 I CA 0.984 62.315 61.300 0.052 0.000 1.397 692 I CB -0.379 37.612 38.000 -0.015 0.000 1.072 692 I HN 0.328 nan 8.210 nan 0.000 0.417 693 L N 0.458 121.813 121.223 0.221 0.000 2.187 693 L HA -0.215 4.149 4.340 0.040 0.000 0.213 693 L C 1.664 178.613 176.870 0.132 0.000 1.100 693 L CA 1.620 56.586 54.840 0.211 0.000 0.765 693 L CB -0.621 41.536 42.059 0.164 0.000 0.904 693 L HN 0.362 nan 8.230 nan 0.000 0.437 694 N N -1.480 117.275 118.700 0.092 0.000 2.353 694 N HA 0.012 4.776 4.740 0.040 0.000 0.185 694 N C 0.232 175.768 175.510 0.043 0.000 1.098 694 N CA -0.309 52.778 53.050 0.062 0.000 0.872 694 N CB 0.392 38.905 38.487 0.044 0.000 0.970 694 N HN 0.098 nan 8.380 nan 0.000 0.467 695 S N 2.207 117.938 115.700 0.053 0.000 2.549 695 S HA 0.175 4.669 4.470 0.040 0.000 0.279 695 S C -2.339 172.280 174.600 0.031 0.000 1.321 695 S CA -1.062 57.158 58.200 0.033 0.000 1.054 695 S CB 0.891 64.108 63.200 0.028 0.000 0.899 695 S HN 0.033 nan 8.310 nan 0.000 0.497 696 P HA 0.072 nan 4.420 nan 0.000 0.261 696 P C 0.993 178.300 177.300 0.013 0.000 1.173 696 P CA 1.106 64.211 63.100 0.009 0.000 0.760 696 P CB -0.005 31.696 31.700 0.001 0.000 0.783 697 G N 3.295 112.102 108.800 0.012 0.000 2.184 697 G HA2 -0.287 3.697 3.960 0.040 0.000 0.264 697 G HA3 -0.287 3.697 3.960 0.040 0.000 0.264 697 G C 0.819 175.739 174.900 0.033 0.000 0.975 697 G CA -0.033 45.075 45.100 0.013 0.000 0.642 697 G HN 0.599 nan 8.290 nan 0.000 0.536 698 N N 0.164 118.901 118.700 0.061 0.000 2.187 698 N HA 0.072 4.836 4.740 0.040 0.000 0.212 698 N C 0.426 176.009 175.510 0.122 0.000 1.152 698 N CA -0.005 53.130 53.050 0.142 0.000 0.872 698 N CB 0.410 39.007 38.487 0.184 0.000 1.025 698 N HN 0.570 nan 8.380 nan 0.000 0.514 699 Q N 1.558 121.382 119.800 0.040 0.000 3.027 699 Q HA 0.177 4.541 4.340 0.040 0.000 0.260 699 Q C 1.579 177.544 176.000 -0.060 0.000 1.379 699 Q CA -0.164 55.641 55.803 0.003 0.000 1.038 699 Q CB -0.215 28.524 28.738 0.001 0.000 1.578 699 Q HN 0.484 nan 8.270 nan 0.000 0.571 700 I N -2.532 117.938 120.570 -0.167 0.000 2.916 700 I HA -0.159 4.035 4.170 0.040 0.000 0.267 700 I C 0.832 176.846 176.117 -0.172 0.000 1.263 700 I CA 1.096 62.246 61.300 -0.250 0.000 1.471 700 I CB -0.024 37.642 38.000 -0.556 0.000 1.089 700 I HN 0.375 nan 8.210 nan 0.000 0.468 701 L N 1.061 122.228 121.223 -0.095 0.000 2.728 701 L HA 0.187 4.551 4.340 0.040 0.000 0.238 701 L C 2.303 179.196 176.870 0.038 0.000 1.143 701 L CA 0.308 55.147 54.840 -0.002 0.000 0.937 701 L CB -0.076 42.053 42.059 0.116 0.000 1.225 701 L HN 0.311 nan 8.230 nan 0.000 0.507 702 S N -0.229 115.464 115.700 -0.013 0.000 2.442 702 S HA -0.113 4.381 4.470 0.040 0.000 0.236 702 S C 1.861 176.452 174.600 -0.015 0.000 1.007 702 S CA 1.049 59.224 58.200 -0.043 0.000 0.965 702 S CB -0.530 62.645 63.200 -0.041 0.000 0.773 702 S HN 0.444 nan 8.310 nan 0.000 0.504 703 G N 0.580 109.394 108.800 0.023 0.000 2.920 703 G HA2 0.340 4.325 3.960 0.040 0.000 0.208 703 G HA3 0.340 4.325 3.960 0.040 0.000 0.208 703 G C 0.201 175.162 174.900 0.101 0.000 1.159 703 G CA -0.222 44.913 45.100 0.059 0.000 0.784 703 G HN 0.356 nan 8.290 nan 0.000 0.535 704 L N 1.436 122.717 121.223 0.098 0.000 2.418 704 L HA 0.379 4.743 4.340 0.040 0.000 0.265 704 L C 1.195 178.126 176.870 0.101 0.000 1.143 704 L CA -0.384 54.538 54.840 0.136 0.000 0.809 704 L CB 1.538 43.679 42.059 0.136 0.000 1.124 704 L HN 0.138 nan 8.230 nan 0.000 0.456 705 S N 1.555 117.324 115.700 0.115 0.000 2.600 705 S HA 0.235 4.729 4.470 0.040 0.000 0.265 705 S C 1.363 176.021 174.600 0.098 0.000 1.325 705 S CA -0.401 57.849 58.200 0.084 0.000 1.002 705 S CB 0.258 63.507 63.200 0.083 0.000 0.921 705 S HN 0.474 nan 8.310 nan 0.000 0.554 706 I N 0.957 121.570 120.570 0.072 0.000 2.226 706 I HA -0.165 4.029 4.170 0.040 0.000 0.245 706 I C 2.769 178.966 176.117 0.135 0.000 1.100 706 I CA 1.563 62.919 61.300 0.095 0.000 1.374 706 I CB -0.525 37.508 38.000 0.055 0.000 1.057 706 I HN 0.782 nan 8.210 nan 0.000 0.413 707 E N 0.663 120.921 120.200 0.097 0.000 2.058 707 E HA -0.253 4.121 4.350 0.040 0.000 0.194 707 E C 2.098 178.751 176.600 0.090 0.000 0.997 707 E CA 1.315 57.766 56.400 0.084 0.000 0.801 707 E CB -0.105 29.634 29.700 0.065 0.000 0.746 707 E HN 0.532 nan 8.360 nan 0.000 0.450 708 E N -0.011 120.252 120.200 0.104 0.000 2.072 708 E HA -0.202 4.172 4.350 0.040 0.000 0.191 708 E C 1.936 178.582 176.600 0.077 0.000 0.985 708 E CA 0.877 57.332 56.400 0.093 0.000 0.801 708 E CB -0.190 29.587 29.700 0.127 0.000 0.750 708 E HN 0.275 nan 8.360 nan 0.000 0.452 709 Y N 2.080 122.381 120.300 0.000 0.000 2.097 709 Y HA -0.281 4.293 4.550 0.040 0.000 0.282 709 Y C 2.079 177.983 175.900 0.007 0.000 1.152 709 Y CA 1.925 60.019 58.100 -0.010 0.000 1.136 709 Y CB -0.036 38.423 38.460 -0.001 0.000 0.975 709 Y HN -0.166 nan 8.280 nan 0.000 0.498 710 K N -0.742 119.707 120.400 0.081 0.000 2.044 710 K HA -0.189 4.155 4.320 0.040 0.000 0.210 710 K C 2.038 178.602 176.600 -0.060 0.000 1.049 710 K CA 2.280 58.569 56.287 0.002 0.000 0.927 710 K CB -0.505 32.045 32.500 0.082 0.000 0.713 710 K HN 0.311 nan 8.250 nan 0.000 0.443 711 T N 0.407 114.945 114.554 -0.028 0.000 2.708 711 T HA -0.129 4.245 4.350 0.040 0.000 0.266 711 T C 1.913 176.570 174.700 -0.072 0.000 1.037 711 T CA 1.808 63.888 62.100 -0.033 0.000 1.146 711 T CB -0.384 68.483 68.868 -0.002 0.000 0.865 711 T HN 0.290 nan 8.240 nan 0.000 0.435 712 T N 2.480 116.969 114.554 -0.108 0.000 2.708 712 T HA 0.027 4.401 4.350 0.040 0.000 0.266 712 T C 1.982 176.593 174.700 -0.148 0.000 1.037 712 T CA 0.885 62.901 62.100 -0.140 0.000 1.146 712 T CB -0.473 68.280 68.868 -0.191 0.000 0.865 712 T HN 0.238 nan 8.240 nan 0.000 0.435 713 L N 0.674 121.761 121.223 -0.227 0.000 2.083 713 L HA -0.106 4.258 4.340 0.040 0.000 0.209 713 L C 2.732 179.560 176.870 -0.071 0.000 1.083 713 L CA 1.352 56.109 54.840 -0.138 0.000 0.752 713 L CB -0.452 41.469 42.059 -0.230 0.000 0.899 713 L HN 0.252 nan 8.230 nan 0.000 0.433 714 K N 0.907 121.247 120.400 -0.099 0.000 2.057 714 K HA -0.164 4.180 4.320 0.040 0.000 0.206 714 K C 2.099 178.622 176.600 -0.129 0.000 1.050 714 K CA 1.272 57.490 56.287 -0.115 0.000 0.935 714 K CB -0.051 32.405 32.500 -0.074 0.000 0.715 714 K HN 0.201 nan 8.250 nan 0.000 0.439 715 I N 1.194 121.708 120.570 -0.094 0.000 2.179 715 I HA -0.308 3.886 4.170 0.040 0.000 0.242 715 I C 2.278 178.342 176.117 -0.089 0.000 1.088 715 I CA 1.217 62.467 61.300 -0.084 0.000 1.357 715 I CB -0.225 37.739 38.000 -0.060 0.000 1.051 715 I HN 0.176 nan 8.210 nan 0.000 0.409 716 I N 0.536 121.071 120.570 -0.058 0.000 2.163 716 I HA -0.333 3.861 4.170 0.040 0.000 0.243 716 I C 2.710 178.783 176.117 -0.074 0.000 1.085 716 I CA 1.385 62.690 61.300 0.008 0.000 1.347 716 I CB -0.506 37.573 38.000 0.132 0.000 1.044 716 I HN 0.230 nan 8.210 nan 0.000 0.408 717 K N 1.071 121.278 120.400 -0.322 0.000 2.026 717 K HA -0.235 4.109 4.320 0.040 0.000 0.208 717 K C 2.044 178.397 176.600 -0.411 0.000 1.048 717 K CA 1.816 57.633 56.287 -0.783 0.000 0.929 717 K CB -0.150 31.585 32.500 -1.274 0.000 0.713 717 K HN 0.436 nan 8.250 nan 0.000 0.439 718 Q N -0.370 119.266 119.800 -0.274 0.000 2.119 718 Q HA -0.068 4.296 4.340 0.040 0.000 0.201 718 Q C 2.114 178.023 176.000 -0.151 0.000 0.972 718 Q CA 1.362 57.049 55.803 -0.194 0.000 0.847 718 Q CB -0.107 28.541 28.738 -0.149 0.000 0.903 718 Q HN 0.404 nan 8.270 nan 0.000 0.433 719 A N 0.890 123.635 122.820 -0.126 0.000 1.898 719 A HA -0.160 4.184 4.320 0.040 0.000 0.216 719 A C 2.027 179.571 177.584 -0.067 0.000 1.181 719 A CA 1.078 53.054 52.037 -0.100 0.000 0.620 719 A CB -0.555 18.398 19.000 -0.079 0.000 0.819 719 A HN 0.283 nan 8.150 nan 0.000 0.442 720 I N -0.242 120.313 120.570 -0.024 0.000 2.202 720 I HA -0.239 3.955 4.170 0.040 0.000 0.242 720 I C 2.368 178.487 176.117 0.004 0.000 1.091 720 I CA 1.000 62.334 61.300 0.057 0.000 1.368 720 I CB -0.358 37.734 38.000 0.154 0.000 1.058 720 I HN 0.279 nan 8.210 nan 0.000 0.410 721 L N 0.718 121.875 121.223 -0.110 0.000 2.081 721 L HA -0.250 4.114 4.340 0.040 0.000 0.212 721 L C 2.803 179.627 176.870 -0.076 0.000 1.080 721 L CA 1.498 56.247 54.840 -0.152 0.000 0.754 721 L CB -0.832 41.081 42.059 -0.242 0.000 0.893 721 L HN 0.292 nan 8.230 nan 0.000 0.433 722 A N 0.001 122.776 122.820 -0.076 0.000 2.131 722 A HA -0.199 4.145 4.320 0.040 0.000 0.220 722 A C 2.219 179.792 177.584 -0.019 0.000 1.158 722 A CA 1.973 53.975 52.037 -0.057 0.000 0.665 722 A CB -0.787 18.155 19.000 -0.097 0.000 0.795 722 A HN 0.581 nan 8.150 nan 0.000 0.460 723 T N -2.587 111.969 114.554 0.004 0.000 3.118 723 T HA 0.010 4.384 4.350 0.040 0.000 0.260 723 T C 0.497 175.269 174.700 0.119 0.000 1.139 723 T CA 0.449 62.580 62.100 0.052 0.000 1.085 723 T CB -0.384 68.542 68.868 0.096 0.000 0.934 723 T HN 0.309 nan 8.240 nan 0.000 0.518 724 D N 1.307 121.765 120.400 0.096 0.000 2.346 724 D HA 0.066 4.730 4.640 0.040 0.000 0.260 724 D C 1.011 177.387 176.300 0.126 0.000 1.252 724 D CA -0.662 53.403 54.000 0.109 0.000 0.895 724 D CB 0.600 41.439 40.800 0.065 0.000 1.097 724 D HN -0.037 nan 8.370 nan 0.000 0.489 725 L N 4.531 125.851 121.223 0.162 0.000 2.187 725 L HA -0.102 4.262 4.340 0.040 0.000 0.213 725 L C 2.242 179.233 176.870 0.200 0.000 1.100 725 L CA 1.518 56.483 54.840 0.208 0.000 0.765 725 L CB -1.082 41.116 42.059 0.233 0.000 0.904 725 L HN 0.594 nan 8.230 nan 0.000 0.437 726 A N -0.867 122.034 122.820 0.135 0.000 1.883 726 A HA -0.194 4.150 4.320 0.040 0.000 0.217 726 A C 2.305 179.925 177.584 0.060 0.000 1.186 726 A CA 1.730 53.821 52.037 0.090 0.000 0.624 726 A CB -0.667 18.375 19.000 0.071 0.000 0.822 726 A HN 0.407 nan 8.150 nan 0.000 0.444 727 L N -1.992 119.266 121.223 0.059 0.000 2.093 727 L HA -0.184 4.180 4.340 0.040 0.000 0.208 727 L C 2.598 179.477 176.870 0.014 0.000 1.085 727 L CA 1.689 56.542 54.840 0.023 0.000 0.755 727 L CB -0.650 41.415 42.059 0.010 0.000 0.904 727 L HN 0.634 nan 8.230 nan 0.000 0.435 728 Y N 1.022 121.292 120.300 -0.050 0.000 2.097 728 Y HA -0.287 4.289 4.550 0.042 0.000 0.282 728 Y C 2.349 178.197 175.900 -0.087 0.000 1.152 728 Y CA 1.612 59.662 58.100 -0.083 0.000 1.136 728 Y CB -0.351 38.071 38.460 -0.063 0.000 0.975 728 Y HN 0.002 nan 8.280 nan 0.000 0.498 729 I N 0.442 120.871 120.570 -0.234 0.000 2.208 729 I HA -0.325 3.869 4.170 0.040 0.000 0.245 729 I C 2.580 178.549 176.117 -0.248 0.000 1.097 729 I CA 1.909 63.035 61.300 -0.291 0.000 1.363 729 I CB -0.438 37.528 38.000 -0.055 0.000 1.051 729 I HN 0.172 nan 8.210 nan 0.000 0.413 730 K N 0.723 121.034 120.400 -0.148 0.000 2.147 730 K HA -0.107 4.237 4.320 0.040 0.000 0.205 730 K C 1.969 178.487 176.600 -0.137 0.000 1.049 730 K CA 1.326 57.549 56.287 -0.106 0.000 0.936 730 K CB 0.123 32.591 32.500 -0.053 0.000 0.722 730 K HN 0.255 nan 8.250 nan 0.000 0.446 731 R N -0.844 119.538 120.500 -0.197 0.000 2.373 731 R HA 0.091 4.455 4.340 0.040 0.000 0.221 731 R C 1.909 178.043 176.300 -0.277 0.000 0.893 731 R CA 0.055 56.049 56.100 -0.177 0.000 1.049 731 R CB 0.386 30.608 30.300 -0.130 0.000 1.119 731 R HN 0.182 nan 8.270 nan 0.000 0.535 732 R N 0.310 120.510 120.500 -0.500 0.000 2.115 732 R HA 0.030 4.394 4.340 0.040 0.000 0.230 732 R C 1.928 177.731 176.300 -0.829 0.000 1.111 732 R CA 1.506 57.133 56.100 -0.787 0.000 0.976 732 R CB -0.623 28.936 30.300 -1.234 0.000 0.870 732 R HN 0.079 nan 8.270 nan 0.000 0.445 733 G N 1.593 110.116 108.800 -0.462 0.000 2.446 733 G HA2 -0.366 3.618 3.960 0.040 0.000 0.217 733 G HA3 -0.366 3.618 3.960 0.040 0.000 0.217 733 G C 1.347 176.187 174.900 -0.099 0.000 1.168 733 G CA 0.945 45.921 45.100 -0.207 0.000 0.771 733 G HN 0.570 nan 8.290 nan 0.000 0.551 734 E N -0.634 119.525 120.200 -0.069 0.000 2.085 734 E HA -0.181 4.194 4.350 0.040 0.000 0.194 734 E C 2.091 178.749 176.600 0.096 0.000 0.994 734 E CA 0.941 57.362 56.400 0.034 0.000 0.801 734 E CB -0.293 29.454 29.700 0.079 0.000 0.743 734 E HN 0.354 nan 8.360 nan 0.000 0.453 735 F N 0.689 120.555 119.950 -0.140 0.000 2.075 735 F HA -0.204 4.346 4.527 0.038 0.000 0.297 735 F C 1.775 177.582 175.800 0.012 0.000 1.113 735 F CA 1.391 59.332 58.000 -0.098 0.000 1.218 735 F CB -0.552 38.322 39.000 -0.209 0.000 0.984 735 F HN 0.055 nan 8.300 nan 0.000 0.472 736 F N 0.970 120.828 119.950 -0.154 0.000 2.161 736 F HA -0.147 4.404 4.527 0.040 0.000 0.300 736 F C 2.464 178.131 175.800 -0.223 0.000 1.089 736 F CA 1.225 59.062 58.000 -0.271 0.000 1.282 736 F CB -1.393 37.534 39.000 -0.122 0.000 1.010 736 F HN 0.045 nan 8.300 nan 0.000 0.485 737 E N 0.104 120.340 120.200 0.060 0.000 2.158 737 E HA -0.055 4.319 4.350 0.040 0.000 0.191 737 E C 2.551 179.148 176.600 -0.005 0.000 0.982 737 E CA 0.403 56.814 56.400 0.018 0.000 0.823 737 E CB -0.630 29.089 29.700 0.032 0.000 0.766 737 E HN 0.361 nan 8.360 nan 0.000 0.468 738 L N 0.408 121.640 121.223 0.014 0.000 2.046 738 L HA -0.148 4.216 4.340 0.040 0.000 0.208 738 L C 2.404 179.270 176.870 -0.006 0.000 1.077 738 L CA 0.947 55.824 54.840 0.062 0.000 0.747 738 L CB -0.301 41.883 42.059 0.208 0.000 0.896 738 L HN 0.098 nan 8.230 nan 0.000 0.432 739 I N -0.923 119.536 120.570 -0.185 0.000 2.252 739 I HA -0.278 3.916 4.170 0.040 0.000 0.245 739 I C 2.788 178.776 176.117 -0.215 0.000 1.102 739 I CA 1.029 62.166 61.300 -0.272 0.000 1.385 739 I CB -0.325 37.363 38.000 -0.519 0.000 1.064 739 I HN 0.214 nan 8.210 nan 0.000 0.414 740 R N 1.592 121.980 120.500 -0.186 0.000 2.096 740 R HA -0.161 4.203 4.340 0.040 0.000 0.235 740 R C 1.704 177.951 176.300 -0.088 0.000 1.127 740 R CA 1.448 57.459 56.100 -0.150 0.000 0.968 740 R CB 0.036 30.274 30.300 -0.103 0.000 0.861 740 R HN 0.292 nan 8.270 nan 0.000 0.440 741 K N 0.027 120.397 120.400 -0.050 0.000 2.458 741 K HA 0.020 4.364 4.320 0.040 0.000 0.194 741 K C 0.249 176.843 176.600 -0.010 0.000 1.024 741 K CA 0.165 56.438 56.287 -0.022 0.000 1.108 741 K CB 0.148 32.646 32.500 -0.004 0.000 0.846 741 K HN 0.142 nan 8.250 nan 0.000 0.518 742 N N 1.888 120.579 118.700 -0.015 0.000 2.725 742 N HA -0.217 4.548 4.740 0.040 0.000 0.249 742 N C -0.223 175.311 175.510 0.040 0.000 1.103 742 N CA 0.794 53.851 53.050 0.011 0.000 0.707 742 N CB -0.973 37.515 38.487 0.002 0.000 1.043 742 N HN 0.387 nan 8.380 nan 0.000 0.553 743 Q N -1.097 118.740 119.800 0.062 0.000 2.247 743 Q HA 0.158 4.522 4.340 0.040 0.000 0.204 743 Q C -0.212 175.862 176.000 0.123 0.000 0.872 743 Q CA -0.390 55.455 55.803 0.070 0.000 0.951 743 Q CB 0.395 29.169 28.738 0.060 0.000 1.099 743 Q HN 0.458 nan 8.270 nan 0.000 0.501 744 F N 2.853 122.794 119.950 -0.015 0.000 2.502 744 F HA 0.166 4.717 4.527 0.040 0.000 0.371 744 F C -0.199 175.599 175.800 -0.003 0.000 1.083 744 F CA -0.399 57.601 58.000 0.001 0.000 1.174 744 F CB 0.237 39.220 39.000 -0.029 0.000 1.096 744 F HN -0.099 nan 8.300 nan 0.000 0.545 745 N N 6.447 124.862 118.700 -0.476 0.000 2.577 745 N HA 0.191 4.955 4.740 0.040 0.000 0.275 745 N C -0.021 175.201 175.510 -0.479 0.000 1.091 745 N CA -0.492 52.309 53.050 -0.415 0.000 0.843 745 N CB 0.721 39.108 38.487 -0.166 0.000 1.295 745 N HN 0.703 nan 8.380 nan 0.000 0.530 746 L N 1.819 122.691 121.223 -0.585 0.000 2.549 746 L HA 0.014 4.378 4.340 0.040 0.000 0.229 746 L C 1.440 178.203 176.870 -0.177 0.000 1.158 746 L CA 0.850 55.458 54.840 -0.386 0.000 0.842 746 L CB -0.006 41.837 42.059 -0.360 0.000 0.952 746 L HN 0.611 nan 8.230 nan 0.000 0.452 747 E N -0.621 119.489 120.200 -0.149 0.000 2.274 747 E HA -0.126 4.248 4.350 0.040 0.000 0.194 747 E C 0.655 177.226 176.600 -0.049 0.000 0.996 747 E CA 0.104 56.457 56.400 -0.078 0.000 0.840 747 E CB 0.083 29.744 29.700 -0.065 0.000 0.772 747 E HN 0.313 nan 8.360 nan 0.000 0.491 748 D N 0.687 121.054 120.400 -0.055 0.000 2.343 748 D HA 0.002 4.666 4.640 0.040 0.000 0.255 748 D C -1.799 174.511 176.300 0.017 0.000 1.187 748 D CA -2.049 51.949 54.000 -0.004 0.000 0.875 748 D CB 1.413 42.225 40.800 0.020 0.000 1.136 748 D HN -0.169 nan 8.370 nan 0.000 0.469 749 P HA -0.179 nan 4.420 nan 0.000 0.215 749 P C 1.339 178.673 177.300 0.057 0.000 1.153 749 P CA 1.112 64.236 63.100 0.039 0.000 0.853 749 P CB -0.028 31.698 31.700 0.043 0.000 0.788 750 H N 0.531 119.610 119.070 0.015 0.000 2.357 750 H HA -0.069 4.511 4.556 0.041 0.000 0.301 750 H C 1.581 176.943 175.328 0.056 0.000 1.082 750 H CA 1.542 57.606 56.048 0.027 0.000 1.342 750 H CB -0.093 29.683 29.762 0.025 0.000 1.389 750 H HN 0.168 nan 8.280 nan 0.000 0.511 751 E N 0.270 120.512 120.200 0.069 0.000 2.106 751 E HA -0.149 4.225 4.350 0.040 0.000 0.192 751 E C 2.293 178.942 176.600 0.082 0.000 0.984 751 E CA 0.740 57.193 56.400 0.089 0.000 0.806 751 E CB 0.113 29.882 29.700 0.116 0.000 0.750 751 E HN 0.193 nan 8.360 nan 0.000 0.458 752 K N 1.931 122.350 120.400 0.032 0.000 2.020 752 K HA -0.242 4.102 4.320 0.040 0.000 0.212 752 K C 1.910 178.553 176.600 0.071 0.000 1.050 752 K CA 1.954 58.289 56.287 0.080 0.000 0.929 752 K CB -0.280 32.241 32.500 0.035 0.000 0.714 752 K HN 0.089 nan 8.250 nan 0.000 0.443 753 E N -0.344 119.836 120.200 -0.034 0.000 2.085 753 E HA -0.218 4.156 4.350 0.040 0.000 0.194 753 E C 1.974 178.497 176.600 -0.128 0.000 0.994 753 E CA 1.394 57.741 56.400 -0.088 0.000 0.801 753 E CB -0.232 29.395 29.700 -0.122 0.000 0.743 753 E HN 0.275 nan 8.360 nan 0.000 0.453 754 L N 0.444 121.563 121.223 -0.174 0.000 2.017 754 L HA -0.136 4.228 4.340 0.040 0.000 0.208 754 L C 2.177 178.952 176.870 -0.159 0.000 1.073 754 L CA 1.770 56.505 54.840 -0.176 0.000 0.745 754 L CB -0.838 41.128 42.059 -0.156 0.000 0.894 754 L HN 0.262 nan 8.230 nan 0.000 0.432 755 F N -0.317 119.561 119.950 -0.120 0.000 2.134 755 F HA -0.206 4.344 4.527 0.038 0.000 0.299 755 F C 2.046 177.744 175.800 -0.171 0.000 1.097 755 F CA 1.719 59.637 58.000 -0.137 0.000 1.264 755 F CB -0.433 38.709 39.000 0.236 0.000 1.001 755 F HN 0.071 nan 8.300 nan 0.000 0.479 756 L N -0.206 120.865 121.223 -0.254 0.000 2.083 756 L HA -0.181 4.183 4.340 0.040 0.000 0.209 756 L C 2.799 179.462 176.870 -0.344 0.000 1.083 756 L CA 1.123 55.761 54.840 -0.337 0.000 0.752 756 L CB -1.256 40.717 42.059 -0.144 0.000 0.899 756 L HN 0.240 nan 8.230 nan 0.000 0.433 757 A N -0.225 122.427 122.820 -0.280 0.000 1.877 757 A HA -0.209 4.135 4.320 0.040 0.000 0.216 757 A C 2.330 179.746 177.584 -0.280 0.000 1.186 757 A CA 1.526 53.421 52.037 -0.236 0.000 0.620 757 A CB -0.355 18.535 19.000 -0.184 0.000 0.822 757 A HN 0.252 nan 8.150 nan 0.000 0.443 758 M N -1.094 118.259 119.600 -0.410 0.000 2.117 758 M HA -0.105 4.399 4.480 0.040 0.000 0.262 758 M C 2.193 178.251 176.300 -0.403 0.000 1.065 758 M CA 1.255 56.297 55.300 -0.431 0.000 1.114 758 M CB -1.428 30.656 32.600 -0.860 0.000 1.361 758 M HN 0.448 nan 8.290 nan 0.000 0.408 759 L N 0.556 121.442 121.223 -0.561 0.000 2.079 759 L HA -0.170 4.194 4.340 0.040 0.000 0.210 759 L C 2.302 178.996 176.870 -0.292 0.000 1.081 759 L CA 1.682 56.245 54.840 -0.460 0.000 0.752 759 L CB -0.533 41.124 42.059 -0.670 0.000 0.896 759 L HN 0.193 nan 8.230 nan 0.000 0.433 760 M N -1.374 118.054 119.600 -0.287 0.000 2.117 760 M HA -0.160 4.344 4.480 0.040 0.000 0.262 760 M C 2.187 178.351 176.300 -0.228 0.000 1.065 760 M CA 1.997 57.152 55.300 -0.241 0.000 1.114 760 M CB -1.522 30.946 32.600 -0.220 0.000 1.361 760 M HN 0.270 nan 8.290 nan 0.000 0.408 761 T N 1.220 115.636 114.554 -0.229 0.000 2.746 761 T HA -0.068 4.306 4.350 0.040 0.000 0.267 761 T C 1.917 176.472 174.700 -0.243 0.000 1.039 761 T CA 1.624 63.571 62.100 -0.256 0.000 1.142 761 T CB -0.351 68.278 68.868 -0.398 0.000 0.866 761 T HN 0.484 nan 8.240 nan 0.000 0.444 762 A N 0.565 123.234 122.820 -0.252 0.000 1.908 762 A HA -0.159 4.185 4.320 0.040 0.000 0.218 762 A C 2.709 180.324 177.584 0.052 0.000 1.181 762 A CA 1.711 53.638 52.037 -0.182 0.000 0.627 762 A CB -1.318 17.599 19.000 -0.139 0.000 0.818 762 A HN 0.635 nan 8.150 nan 0.000 0.445 763 C N -1.125 118.162 119.300 -0.022 0.000 2.466 763 C HA -0.040 4.444 4.460 0.040 0.000 0.278 763 C C 2.486 177.471 174.990 -0.009 0.000 1.288 763 C CA 1.110 60.125 59.018 -0.007 0.000 1.722 763 C CB -1.083 26.606 27.740 -0.086 0.000 2.017 763 C HN 0.751 nan 8.230 nan 0.000 0.488 764 D N 0.666 121.030 120.400 -0.059 0.000 2.149 764 D HA -0.097 4.568 4.640 0.040 0.000 0.198 764 D C 1.652 178.100 176.300 0.247 0.000 0.990 764 D CA 1.181 55.206 54.000 0.041 0.000 0.839 764 D CB -0.179 40.614 40.800 -0.012 0.000 0.948 764 D HN 0.438 nan 8.370 nan 0.000 0.460 765 L N 0.104 121.441 121.223 0.190 0.000 2.607 765 L HA 0.116 4.480 4.340 0.040 0.000 0.228 765 L C 2.022 179.066 176.870 0.289 0.000 1.123 765 L CA 0.351 55.349 54.840 0.264 0.000 0.890 765 L CB -0.074 42.109 42.059 0.208 0.000 1.103 765 L HN 0.023 nan 8.230 nan 0.000 0.468 766 S N 0.104 115.954 115.700 0.249 0.000 2.500 766 S HA -0.133 4.361 4.470 0.040 0.000 0.239 766 S C 2.124 176.787 174.600 0.105 0.000 0.989 766 S CA 0.747 59.049 58.200 0.171 0.000 0.951 766 S CB -0.164 63.117 63.200 0.135 0.000 0.759 766 S HN 0.371 nan 8.310 nan 0.000 0.523 767 A N 1.890 124.800 122.820 0.150 0.000 1.978 767 A HA 0.074 4.418 4.320 0.040 0.000 0.220 767 A C 2.074 179.699 177.584 0.069 0.000 1.170 767 A CA 1.310 53.413 52.037 0.110 0.000 0.636 767 A CB -0.784 18.305 19.000 0.148 0.000 0.810 767 A HN 0.599 nan 8.150 nan 0.000 0.448 768 I N 0.344 120.975 120.570 0.103 0.000 2.756 768 I HA -0.167 4.027 4.170 0.040 0.000 0.262 768 I C 2.202 178.362 176.117 0.070 0.000 1.225 768 I CA 1.693 63.069 61.300 0.127 0.000 1.472 768 I CB 0.125 38.251 38.000 0.209 0.000 1.094 768 I HN 0.542 nan 8.210 nan 0.000 0.454 769 T N -2.735 111.796 114.554 -0.039 0.000 3.086 769 T HA 0.135 4.509 4.350 0.040 0.000 0.250 769 T C 0.870 175.522 174.700 -0.080 0.000 1.074 769 T CA -0.426 61.582 62.100 -0.153 0.000 0.988 769 T CB 0.020 68.643 68.868 -0.407 0.000 0.988 769 T HN -0.074 nan 8.240 nan 0.000 0.530 770 K N 2.345 122.734 120.400 -0.018 0.000 2.138 770 K HA 0.353 4.697 4.320 0.040 0.000 0.251 770 K C -2.679 173.924 176.600 0.005 0.000 1.015 770 K CA -2.381 53.904 56.287 -0.002 0.000 0.917 770 K CB 0.128 32.629 32.500 0.002 0.000 1.021 770 K HN 0.092 nan 8.250 nan 0.000 0.485 771 P HA -0.150 nan 4.420 nan 0.000 0.264 771 P C 0.840 178.161 177.300 0.035 0.000 1.179 771 P CA 0.175 63.296 63.100 0.034 0.000 0.763 771 P CB 0.320 32.032 31.700 0.021 0.000 0.806 772 W N 6.156 127.399 121.300 -0.095 0.000 2.290 772 W HA -0.208 4.465 4.660 0.022 0.000 0.323 772 W C -1.407 175.029 176.519 -0.139 0.000 1.260 772 W CA 2.119 59.382 57.345 -0.137 0.000 1.266 772 W CB -1.970 27.390 29.460 -0.166 0.000 1.149 772 W HN 0.429 nan 8.180 nan 0.000 0.482 773 P HA -0.153 nan 4.420 nan 0.000 0.217 773 P C 1.716 178.808 177.300 -0.347 0.000 1.150 773 P CA 2.014 64.916 63.100 -0.330 0.000 0.832 773 P CB -0.316 31.305 31.700 -0.132 0.000 0.787 774 I N -0.777 119.648 120.570 -0.242 0.000 2.202 774 I HA -0.218 3.976 4.170 0.040 0.000 0.242 774 I C 2.688 178.667 176.117 -0.230 0.000 1.091 774 I CA 1.287 62.465 61.300 -0.204 0.000 1.368 774 I CB -0.700 37.233 38.000 -0.111 0.000 1.058 774 I HN -0.029 nan 8.210 nan 0.000 0.410 775 Q N 1.135 120.787 119.800 -0.248 0.000 2.084 775 Q HA -0.292 4.073 4.340 0.040 0.000 0.202 775 Q C 2.131 177.917 176.000 -0.356 0.000 0.978 775 Q CA 1.912 57.578 55.803 -0.228 0.000 0.844 775 Q CB -0.221 28.426 28.738 -0.152 0.000 0.898 775 Q HN 0.567 nan 8.270 nan 0.000 0.426 776 Q N 0.025 119.405 119.800 -0.700 0.000 2.084 776 Q HA -0.188 4.176 4.340 0.040 0.000 0.202 776 Q C 2.244 178.021 176.000 -0.372 0.000 0.978 776 Q CA 1.528 56.896 55.803 -0.725 0.000 0.844 776 Q CB -0.073 27.987 28.738 -1.130 0.000 0.898 776 Q HN 0.272 nan 8.270 nan 0.000 0.426 777 R N 0.027 120.320 120.500 -0.345 0.000 2.075 777 R HA -0.090 4.274 4.340 0.040 0.000 0.232 777 R C 2.186 178.368 176.300 -0.197 0.000 1.126 777 R CA 1.382 57.323 56.100 -0.264 0.000 0.963 777 R CB -0.184 29.924 30.300 -0.319 0.000 0.858 777 R HN 0.345 nan 8.270 nan 0.000 0.435 778 I N 0.749 121.211 120.570 -0.179 0.000 2.252 778 I HA -0.196 3.998 4.170 0.040 0.000 0.245 778 I C 2.545 178.517 176.117 -0.241 0.000 1.102 778 I CA 1.089 62.306 61.300 -0.139 0.000 1.385 778 I CB -0.402 37.560 38.000 -0.063 0.000 1.064 778 I HN 0.275 nan 8.210 nan 0.000 0.414 779 A N 0.630 123.319 122.820 -0.218 0.000 1.940 779 A HA -0.254 4.090 4.320 0.040 0.000 0.219 779 A C 2.187 179.620 177.584 -0.252 0.000 1.176 779 A CA 1.835 53.734 52.037 -0.230 0.000 0.631 779 A CB -0.597 18.414 19.000 0.019 0.000 0.814 779 A HN 0.472 nan 8.150 nan 0.000 0.446 780 E N -0.246 119.847 120.200 -0.178 0.000 2.110 780 E HA -0.144 4.230 4.350 0.040 0.000 0.193 780 E C 1.941 178.417 176.600 -0.206 0.000 0.988 780 E CA 1.130 57.440 56.400 -0.149 0.000 0.804 780 E CB -0.283 29.357 29.700 -0.100 0.000 0.745 780 E HN 0.668 nan 8.360 nan 0.000 0.458 781 L N 0.432 121.524 121.223 -0.218 0.000 2.027 781 L HA -0.173 4.192 4.340 0.040 0.000 0.206 781 L C 2.510 179.140 176.870 -0.400 0.000 1.074 781 L CA 0.710 55.421 54.840 -0.214 0.000 0.745 781 L CB -0.579 41.420 42.059 -0.100 0.000 0.898 781 L HN 0.051 nan 8.230 nan 0.000 0.433 782 V N 0.493 120.006 119.914 -0.669 0.000 2.252 782 V HA -0.354 3.790 4.120 0.040 0.000 0.249 782 V C 2.825 178.279 176.094 -1.066 0.000 1.056 782 V CA 2.065 63.708 62.300 -1.096 0.000 1.022 782 V CB -0.993 30.097 31.823 -1.222 0.000 0.641 782 V HN 0.509 nan 8.190 nan 0.000 0.445 783 A N -0.594 121.771 122.820 -0.759 0.000 1.902 783 A HA -0.238 4.106 4.320 0.040 0.000 0.217 783 A C 2.390 179.489 177.584 -0.807 0.000 1.181 783 A CA 2.533 54.074 52.037 -0.827 0.000 0.623 783 A CB -1.029 17.607 19.000 -0.608 0.000 0.818 783 A HN 0.517 nan 8.150 nan 0.000 0.443 784 T N -0.525 113.782 114.554 -0.412 0.000 2.684 784 T HA -0.190 4.184 4.350 0.040 0.000 0.267 784 T C 1.884 176.504 174.700 -0.133 0.000 1.036 784 T CA 1.682 63.686 62.100 -0.161 0.000 1.148 784 T CB -0.247 68.570 68.868 -0.085 0.000 0.863 784 T HN 0.721 nan 8.240 nan 0.000 0.436 785 E N -0.158 119.907 120.200 -0.225 0.000 2.051 785 E HA -0.137 4.237 4.350 0.040 0.000 0.192 785 E C 1.891 178.492 176.600 0.002 0.000 0.991 785 E CA 1.011 57.340 56.400 -0.119 0.000 0.799 785 E CB -0.144 29.459 29.700 -0.161 0.000 0.748 785 E HN 0.384 nan 8.360 nan 0.000 0.449 786 F N 0.114 119.942 119.950 -0.204 0.000 2.126 786 F HA -0.173 4.379 4.527 0.042 0.000 0.299 786 F C 2.109 177.898 175.800 -0.019 0.000 1.096 786 F CA 0.898 58.793 58.000 -0.175 0.000 1.255 786 F CB -0.912 37.889 39.000 -0.332 0.000 0.997 786 F HN 0.128 nan 8.300 nan 0.000 0.479 787 F N 0.152 120.195 119.950 0.154 0.000 2.259 787 F HA -0.091 4.461 4.527 0.041 0.000 0.298 787 F C 2.291 178.123 175.800 0.053 0.000 1.088 787 F CA 0.810 58.859 58.000 0.081 0.000 1.358 787 F CB -1.482 37.547 39.000 0.049 0.000 1.040 787 F HN 0.050 nan 8.300 nan 0.000 0.505 788 D N -0.103 120.423 120.400 0.210 0.000 2.117 788 D HA -0.224 4.440 4.640 0.040 0.000 0.197 788 D C 2.245 178.587 176.300 0.071 0.000 0.987 788 D CA 1.249 55.316 54.000 0.113 0.000 0.829 788 D CB -0.109 40.730 40.800 0.065 0.000 0.961 788 D HN 0.356 nan 8.370 nan 0.000 0.460 789 Q N -0.412 119.427 119.800 0.065 0.000 2.084 789 Q HA -0.103 4.261 4.340 0.040 0.000 0.202 789 Q C 2.217 178.253 176.000 0.061 0.000 0.978 789 Q CA 1.794 57.578 55.803 -0.030 0.000 0.844 789 Q CB -0.493 28.234 28.738 -0.020 0.000 0.898 789 Q HN 0.363 nan 8.270 nan 0.000 0.426 790 G N 0.612 109.495 108.800 0.139 0.000 2.442 790 G HA2 -0.282 3.702 3.960 0.040 0.000 0.219 790 G HA3 -0.282 3.702 3.960 0.040 0.000 0.219 790 G C 0.950 175.920 174.900 0.118 0.000 1.141 790 G CA 1.041 46.228 45.100 0.146 0.000 0.763 790 G HN 0.390 nan 8.290 nan 0.000 0.554 791 D N 0.438 120.902 120.400 0.106 0.000 2.104 791 D HA -0.066 4.598 4.640 0.040 0.000 0.194 791 D C 2.698 179.052 176.300 0.090 0.000 0.994 791 D CA 0.674 54.723 54.000 0.081 0.000 0.830 791 D CB -0.226 40.617 40.800 0.072 0.000 0.959 791 D HN 0.265 nan 8.370 nan 0.000 0.452 792 R N 0.529 121.086 120.500 0.095 0.000 2.081 792 R HA -0.085 4.279 4.340 0.040 0.000 0.235 792 R C 2.233 178.677 176.300 0.241 0.000 1.131 792 R CA 0.972 57.157 56.100 0.142 0.000 0.960 792 R CB -0.149 30.194 30.300 0.072 0.000 0.856 792 R HN 0.355 nan 8.270 nan 0.000 0.436 793 E N 0.216 120.579 120.200 0.272 0.000 2.077 793 E HA -0.164 4.210 4.350 0.040 0.000 0.193 793 E C 2.141 178.820 176.600 0.132 0.000 0.989 793 E CA 0.932 57.485 56.400 0.255 0.000 0.800 793 E CB -0.011 29.832 29.700 0.238 0.000 0.746 793 E HN 0.256 nan 8.360 nan 0.000 0.452 794 R N 0.924 121.486 120.500 0.103 0.000 2.080 794 R HA -0.160 4.204 4.340 0.040 0.000 0.236 794 R C 2.477 178.813 176.300 0.060 0.000 1.137 794 R CA 1.552 57.692 56.100 0.066 0.000 0.943 794 R CB -0.218 30.112 30.300 0.051 0.000 0.846 794 R HN 0.025 nan 8.270 nan 0.000 0.431 795 K N 1.030 121.473 120.400 0.071 0.000 2.001 795 K HA -0.168 4.176 4.320 0.040 0.000 0.208 795 K C 1.733 178.369 176.600 0.060 0.000 1.048 795 K CA 1.685 58.008 56.287 0.060 0.000 0.932 795 K CB 0.104 32.642 32.500 0.064 0.000 0.715 795 K HN 0.187 nan 8.250 nan 0.000 0.437 796 E N 0.018 120.269 120.200 0.086 0.000 2.170 796 E HA -0.041 4.333 4.350 0.040 0.000 0.191 796 E C 1.726 178.343 176.600 0.028 0.000 0.981 796 E CA 0.738 57.179 56.400 0.069 0.000 0.830 796 E CB 0.266 30.036 29.700 0.116 0.000 0.775 796 E HN 0.288 nan 8.360 nan 0.000 0.470 797 L N -0.201 121.041 121.223 0.031 0.000 2.731 797 L HA 0.218 4.582 4.340 0.040 0.000 0.240 797 L C 0.258 177.132 176.870 0.008 0.000 1.120 797 L CA -0.301 54.538 54.840 -0.003 0.000 0.913 797 L CB 0.127 42.171 42.059 -0.025 0.000 1.213 797 L HN 0.052 nan 8.230 nan 0.000 0.515 798 N N 1.568 120.282 118.700 0.023 0.000 2.727 798 N HA -0.209 4.555 4.740 0.040 0.000 0.249 798 N C -0.314 175.207 175.510 0.018 0.000 1.048 798 N CA 0.662 53.724 53.050 0.020 0.000 0.714 798 N CB -0.916 37.578 38.487 0.012 0.000 0.959 798 N HN 0.598 nan 8.380 nan 0.000 0.544 799 I N -3.470 117.116 120.570 0.025 0.000 2.750 799 I HA 0.562 4.756 4.170 0.040 0.000 0.308 799 I C 0.209 176.344 176.117 0.029 0.000 1.016 799 I CA -1.003 60.311 61.300 0.023 0.000 1.098 799 I CB 1.554 39.568 38.000 0.023 0.000 1.279 799 I HN -0.180 nan 8.210 nan 0.000 0.454 800 E N 3.953 124.167 120.200 0.022 0.000 2.290 800 E HA 0.326 4.700 4.350 0.040 0.000 0.277 800 E C -2.251 174.368 176.600 0.032 0.000 1.035 800 E CA -1.473 54.940 56.400 0.022 0.000 0.873 800 E CB 0.502 30.210 29.700 0.014 0.000 1.029 800 E HN 0.457 nan 8.360 nan 0.000 0.419 801 P HA 0.015 nan 4.420 nan 0.000 0.272 801 P C -0.136 177.188 177.300 0.040 0.000 1.240 801 P CA -0.283 62.851 63.100 0.056 0.000 0.791 801 P CB 0.261 32.008 31.700 0.079 0.000 0.978 802 T N -2.048 112.526 114.554 0.034 0.000 2.855 802 T HA 0.020 4.394 4.350 0.040 0.000 0.314 802 T C 0.782 175.498 174.700 0.026 0.000 1.077 802 T CA -0.237 61.873 62.100 0.017 0.000 1.095 802 T CB 0.085 68.949 68.868 -0.006 0.000 0.987 802 T HN 0.244 nan 8.240 nan 0.000 0.546 803 D N 0.204 120.617 120.400 0.021 0.000 2.149 803 D HA -0.119 4.545 4.640 0.040 0.000 0.194 803 D C 1.899 178.247 176.300 0.080 0.000 1.001 803 D CA 0.895 54.921 54.000 0.042 0.000 0.849 803 D CB -0.427 40.390 40.800 0.028 0.000 0.939 803 D HN 0.453 nan 8.370 nan 0.000 0.449 804 L N -0.418 120.807 121.223 0.003 0.000 2.081 804 L HA -0.140 4.224 4.340 0.040 0.000 0.212 804 L C 1.798 178.689 176.870 0.035 0.000 1.080 804 L CA 1.570 56.368 54.840 -0.070 0.000 0.754 804 L CB -0.209 41.667 42.059 -0.305 0.000 0.893 804 L HN -0.025 nan 8.230 nan 0.000 0.433 805 M N -1.199 118.453 119.600 0.087 0.000 2.371 805 M HA 0.202 4.706 4.480 0.040 0.000 0.246 805 M C 0.088 176.606 176.300 0.363 0.000 1.103 805 M CA 0.022 55.447 55.300 0.209 0.000 1.010 805 M CB -0.334 32.319 32.600 0.090 0.000 1.457 805 M HN 0.125 nan 8.290 nan 0.000 0.486 806 N N 0.416 119.288 118.700 0.286 0.000 2.546 806 N HA 0.207 4.971 4.740 0.040 0.000 0.238 806 N C 0.736 176.048 175.510 -0.330 0.000 0.984 806 N CA 0.023 53.094 53.050 0.035 0.000 0.935 806 N CB 0.776 39.272 38.487 0.016 0.000 1.122 806 N HN 0.169 nan 8.380 nan 0.000 0.510 807 R N 2.424 122.471 120.500 -0.756 0.000 2.127 807 R HA -0.080 4.284 4.340 0.040 0.000 0.238 807 R C 0.778 176.717 176.300 -0.601 0.000 1.134 807 R CA 1.461 56.753 56.100 -1.347 0.000 0.975 807 R CB 0.239 30.024 30.300 -0.858 0.000 0.865 807 R HN 0.623 nan 8.270 nan 0.000 0.447 808 E N 0.180 120.191 120.200 -0.314 0.000 2.209 808 E HA -0.174 4.200 4.350 0.040 0.000 0.196 808 E C 0.594 177.117 176.600 -0.128 0.000 0.993 808 E CA 0.989 57.287 56.400 -0.170 0.000 0.819 808 E CB 0.116 29.757 29.700 -0.099 0.000 0.745 808 E HN 0.345 nan 8.360 nan 0.000 0.477 809 K N 1.019 121.342 120.400 -0.128 0.000 2.699 809 K HA 0.093 4.437 4.320 0.040 0.000 0.210 809 K C 1.171 177.770 176.600 -0.001 0.000 1.076 809 K CA -0.108 56.153 56.287 -0.043 0.000 1.109 809 K CB 0.448 32.944 32.500 -0.006 0.000 0.862 809 K HN 0.059 nan 8.250 nan 0.000 0.470 810 K N 0.390 120.753 120.400 -0.061 0.000 2.281 810 K HA -0.217 4.127 4.320 0.040 0.000 0.203 810 K C 1.191 177.864 176.600 0.121 0.000 1.046 810 K CA 2.017 58.367 56.287 0.105 0.000 0.938 810 K CB -0.454 32.073 32.500 0.044 0.000 0.737 810 K HN 0.237 nan 8.250 nan 0.000 0.458 811 N N 1.013 119.751 118.700 0.064 0.000 2.430 811 N HA -0.166 4.598 4.740 0.040 0.000 0.186 811 N C 1.154 176.709 175.510 0.075 0.000 1.032 811 N CA 0.806 53.898 53.050 0.069 0.000 0.893 811 N CB 0.068 38.581 38.487 0.044 0.000 0.957 811 N HN 0.074 nan 8.380 nan 0.000 0.442 812 K N 0.390 120.833 120.400 0.073 0.000 2.418 812 K HA 0.137 4.481 4.320 0.040 0.000 0.195 812 K C 1.651 178.274 176.600 0.039 0.000 1.035 812 K CA 0.108 56.429 56.287 0.056 0.000 1.003 812 K CB -0.141 32.388 32.500 0.049 0.000 0.793 812 K HN 0.387 nan 8.250 nan 0.000 0.494 813 I N 1.772 122.375 120.570 0.055 0.000 2.118 813 I HA -0.280 3.914 4.170 0.040 0.000 0.241 813 I C -0.813 175.210 176.117 -0.157 0.000 1.070 813 I CA 1.714 62.990 61.300 -0.041 0.000 1.327 813 I CB -1.241 36.762 38.000 0.005 0.000 1.034 813 I HN 0.077 nan 8.210 nan 0.000 0.405 814 P HA -0.152 nan 4.420 nan 0.000 0.215 814 P C 1.758 179.071 177.300 0.021 0.000 1.157 814 P CA 2.063 65.208 63.100 0.075 0.000 0.868 814 P CB -0.132 31.765 31.700 0.328 0.000 0.788 815 S N -1.366 114.359 115.700 0.042 0.000 2.402 815 S HA -0.110 4.384 4.470 0.040 0.000 0.229 815 S C 1.994 176.596 174.600 0.003 0.000 1.021 815 S CA 1.138 59.362 58.200 0.040 0.000 0.974 815 S CB -1.323 61.905 63.200 0.046 0.000 0.800 815 S HN 0.053 nan 8.310 nan 0.000 0.484 816 M N 0.831 120.408 119.600 -0.038 0.000 2.175 816 M HA -0.052 4.452 4.480 0.040 0.000 0.264 816 M C 2.596 178.845 176.300 -0.086 0.000 1.063 816 M CA 1.157 56.427 55.300 -0.050 0.000 1.119 816 M CB -0.395 32.163 32.600 -0.070 0.000 1.377 816 M HN 0.296 nan 8.290 nan 0.000 0.415 817 Q N -0.157 119.489 119.800 -0.258 0.000 2.119 817 Q HA -0.105 4.259 4.340 0.040 0.000 0.201 817 Q C 2.227 178.170 176.000 -0.095 0.000 0.972 817 Q CA 1.358 56.940 55.803 -0.368 0.000 0.847 817 Q CB -0.437 27.598 28.738 -1.172 0.000 0.903 817 Q HN 0.405 nan 8.270 nan 0.000 0.433 818 V N 0.191 120.092 119.914 -0.022 0.000 2.295 818 V HA -0.189 3.955 4.120 0.040 0.000 0.246 818 V C 2.353 178.500 176.094 0.089 0.000 1.049 818 V CA 1.975 64.327 62.300 0.086 0.000 1.024 818 V CB -1.232 30.656 31.823 0.108 0.000 0.648 818 V HN 0.428 nan 8.190 nan 0.000 0.447 819 G N -1.071 107.778 108.800 0.081 0.000 2.422 819 G HA2 -0.308 3.676 3.960 0.040 0.000 0.218 819 G HA3 -0.308 3.676 3.960 0.040 0.000 0.218 819 G C 1.560 176.536 174.900 0.127 0.000 1.146 819 G CA 0.994 46.148 45.100 0.091 0.000 0.769 819 G HN 0.476 nan 8.290 nan 0.000 0.547 820 F N 1.151 121.097 119.950 -0.006 0.000 2.128 820 F HA 0.121 4.670 4.527 0.037 0.000 0.295 820 F C 2.482 178.306 175.800 0.040 0.000 1.100 820 F CA 0.855 58.861 58.000 0.010 0.000 1.260 820 F CB -0.141 38.843 39.000 -0.026 0.000 1.009 820 F HN 0.079 nan 8.300 nan 0.000 0.476 821 I N 0.268 120.905 120.570 0.112 0.000 2.163 821 I HA -0.322 3.872 4.170 0.040 0.000 0.243 821 I C 1.985 178.107 176.117 0.009 0.000 1.085 821 I CA 1.618 62.952 61.300 0.056 0.000 1.347 821 I CB -0.560 37.527 38.000 0.146 0.000 1.044 821 I HN 0.094 nan 8.210 nan 0.000 0.408 822 D N 0.884 121.302 120.400 0.031 0.000 2.097 822 D HA -0.130 4.534 4.640 0.040 0.000 0.195 822 D C 2.171 178.472 176.300 0.001 0.000 0.989 822 D CA 1.699 55.713 54.000 0.023 0.000 0.827 822 D CB -0.151 40.671 40.800 0.037 0.000 0.966 822 D HN 0.368 nan 8.370 nan 0.000 0.456 823 A N -0.290 122.521 122.820 -0.015 0.000 2.030 823 A HA 0.048 4.392 4.320 0.040 0.000 0.215 823 A C 1.942 179.516 177.584 -0.016 0.000 1.164 823 A CA 0.561 52.596 52.037 -0.003 0.000 0.697 823 A CB 0.161 19.173 19.000 0.020 0.000 0.827 823 A HN 0.100 nan 8.150 nan 0.000 0.457 824 I N -1.768 118.711 120.570 -0.151 0.000 3.443 824 I HA 0.002 4.196 4.170 0.040 0.000 0.277 824 I C 2.000 178.029 176.117 -0.146 0.000 1.169 824 I CA 0.797 61.991 61.300 -0.176 0.000 1.419 824 I CB -0.875 36.702 38.000 -0.705 0.000 1.331 824 I HN 0.299 nan 8.210 nan 0.000 0.458 825 C N 0.862 120.029 119.300 -0.223 0.000 2.538 825 C HA 0.115 4.599 4.460 0.040 0.000 0.281 825 C C 2.801 177.813 174.990 0.037 0.000 1.320 825 C CA 0.021 58.978 59.018 -0.102 0.000 1.714 825 C CB -0.658 27.114 27.740 0.053 0.000 2.095 825 C HN 0.367 nan 8.230 nan 0.000 0.497 826 L N 0.743 122.002 121.223 0.061 0.000 2.017 826 L HA -0.240 4.124 4.340 0.040 0.000 0.208 826 L C 2.805 179.690 176.870 0.025 0.000 1.073 826 L CA 1.677 56.569 54.840 0.086 0.000 0.745 826 L CB -0.668 41.417 42.059 0.044 0.000 0.894 826 L HN 0.479 nan 8.230 nan 0.000 0.432 827 Q N -0.711 119.060 119.800 -0.047 0.000 2.124 827 Q HA -0.248 4.116 4.340 0.040 0.000 0.202 827 Q C 2.137 178.037 176.000 -0.166 0.000 0.977 827 Q CA 1.269 56.929 55.803 -0.238 0.000 0.850 827 Q CB -0.211 28.268 28.738 -0.432 0.000 0.901 827 Q HN 0.338 nan 8.270 nan 0.000 0.429 828 L N -0.464 120.796 121.223 0.061 0.000 2.017 828 L HA -0.178 4.186 4.340 0.040 0.000 0.208 828 L C 1.757 178.599 176.870 -0.047 0.000 1.073 828 L CA 1.841 56.747 54.840 0.111 0.000 0.745 828 L CB -0.575 41.401 42.059 -0.137 0.000 0.894 828 L HN 0.131 nan 8.230 nan 0.000 0.432 829 Y N 0.324 120.665 120.300 0.068 0.000 2.314 829 Y HA -0.116 4.465 4.550 0.052 0.000 0.293 829 Y C 2.507 178.416 175.900 0.016 0.000 1.129 829 Y CA 1.284 59.394 58.100 0.018 0.000 1.201 829 Y CB -0.582 37.849 38.460 -0.048 0.000 0.999 829 Y HN 0.338 nan 8.280 nan 0.000 0.541 830 E N 0.056 120.327 120.200 0.118 0.000 2.038 830 E HA -0.245 4.129 4.350 0.040 0.000 0.195 830 E C 2.459 179.126 176.600 0.111 0.000 1.000 830 E CA 1.261 57.698 56.400 0.061 0.000 0.803 830 E CB -0.342 29.359 29.700 0.002 0.000 0.750 830 E HN 0.437 nan 8.360 nan 0.000 0.448 831 A N 1.033 123.909 122.820 0.092 0.000 1.933 831 A HA -0.176 4.168 4.320 0.040 0.000 0.218 831 A C 2.160 179.860 177.584 0.193 0.000 1.175 831 A CA 1.115 53.212 52.037 0.100 0.000 0.628 831 A CB -0.513 18.546 19.000 0.098 0.000 0.814 831 A HN 0.220 nan 8.150 nan 0.000 0.444 832 L N -0.194 121.188 121.223 0.266 0.000 2.093 832 L HA -0.085 4.279 4.340 0.040 0.000 0.208 832 L C 2.416 179.416 176.870 0.216 0.000 1.085 832 L CA 2.713 57.733 54.840 0.300 0.000 0.755 832 L CB -1.044 41.177 42.059 0.270 0.000 0.904 832 L HN 0.370 nan 8.230 nan 0.000 0.435 833 T N -1.498 113.147 114.554 0.152 0.000 2.833 833 T HA -0.175 4.200 4.350 0.040 0.000 0.269 833 T C 1.788 176.511 174.700 0.038 0.000 1.054 833 T CA 1.366 63.520 62.100 0.090 0.000 1.135 833 T CB -0.434 68.477 68.868 0.071 0.000 0.869 833 T HN 0.433 nan 8.240 nan 0.000 0.466 834 H N 0.355 119.448 119.070 0.037 0.000 2.353 834 H HA 0.009 4.591 4.556 0.042 0.000 0.300 834 H C 2.454 177.784 175.328 0.003 0.000 1.090 834 H CA 1.100 57.142 56.048 -0.009 0.000 1.327 834 H CB -0.402 29.312 29.762 -0.080 0.000 1.383 834 H HN 0.200 nan 8.280 nan 0.000 0.508 835 V N -0.227 119.775 119.914 0.147 0.000 2.358 835 V HA -0.113 4.032 4.120 0.040 0.000 0.246 835 V C 1.085 177.258 176.094 0.132 0.000 1.047 835 V CA 1.409 63.782 62.300 0.122 0.000 1.035 835 V CB -0.123 31.782 31.823 0.138 0.000 0.658 835 V HN 0.193 nan 8.190 nan 0.000 0.452 836 S N -1.412 114.374 115.700 0.143 0.000 2.737 836 S HA 0.305 4.799 4.470 0.040 0.000 0.269 836 S C 0.389 175.056 174.600 0.112 0.000 1.150 836 S CA -0.600 57.676 58.200 0.125 0.000 1.077 836 S CB 1.445 64.737 63.200 0.153 0.000 1.075 836 S HN 0.341 nan 8.310 nan 0.000 0.476 837 E N 2.985 123.230 120.200 0.075 0.000 2.209 837 E HA -0.142 4.232 4.350 0.040 0.000 0.196 837 E C 0.953 177.614 176.600 0.102 0.000 0.993 837 E CA 1.844 58.277 56.400 0.054 0.000 0.819 837 E CB 0.057 29.758 29.700 0.003 0.000 0.745 837 E HN 0.733 nan 8.360 nan 0.000 0.477 838 D N -0.920 119.551 120.400 0.119 0.000 2.378 838 D HA -0.098 4.566 4.640 0.040 0.000 0.222 838 D C 0.887 177.314 176.300 0.211 0.000 0.980 838 D CA 0.549 54.649 54.000 0.166 0.000 0.907 838 D CB -0.095 40.798 40.800 0.156 0.000 0.899 838 D HN 0.303 nan 8.370 nan 0.000 0.527 839 C N 0.528 119.917 119.300 0.149 0.000 2.576 839 C HA 0.024 4.508 4.460 0.040 0.000 0.267 839 C C 2.177 177.089 174.990 -0.131 0.000 1.364 839 C CA -0.830 58.187 59.018 -0.001 0.000 1.723 839 C CB -1.785 26.012 27.740 0.095 0.000 1.778 839 C HN 0.264 nan 8.230 nan 0.000 0.572 840 F N 3.709 123.580 119.950 -0.131 0.000 2.085 840 F HA -0.172 4.379 4.527 0.040 0.000 0.299 840 F C -0.677 174.993 175.800 -0.216 0.000 1.096 840 F CA 2.032 59.950 58.000 -0.137 0.000 1.227 840 F CB -1.662 37.290 39.000 -0.080 0.000 0.983 840 F HN 0.172 nan 8.300 nan 0.000 0.482 841 P HA -0.212 nan 4.420 nan 0.000 0.217 841 P C 2.022 178.938 177.300 -0.642 0.000 1.148 841 P CA 1.830 64.611 63.100 -0.531 0.000 0.828 841 P CB -0.202 31.320 31.700 -0.298 0.000 0.783 842 L N -1.851 118.917 121.223 -0.759 0.000 2.046 842 L HA -0.164 4.200 4.340 0.040 0.000 0.208 842 L C 2.366 178.830 176.870 -0.676 0.000 1.077 842 L CA 1.011 55.427 54.840 -0.706 0.000 0.747 842 L CB -1.085 40.594 42.059 -0.633 0.000 0.896 842 L HN 0.018 nan 8.230 nan 0.000 0.432 843 L N 0.310 121.226 121.223 -0.512 0.000 2.017 843 L HA -0.225 4.139 4.340 0.040 0.000 0.208 843 L C 2.063 178.661 176.870 -0.453 0.000 1.073 843 L CA 1.963 56.590 54.840 -0.356 0.000 0.745 843 L CB -0.693 41.246 42.059 -0.199 0.000 0.894 843 L HN 0.196 nan 8.230 nan 0.000 0.432 844 D N -0.771 119.156 120.400 -0.789 0.000 2.092 844 D HA -0.166 4.498 4.640 0.040 0.000 0.193 844 D C 2.162 178.265 176.300 -0.328 0.000 0.994 844 D CA 1.602 55.224 54.000 -0.631 0.000 0.828 844 D CB -0.556 39.734 40.800 -0.850 0.000 0.963 844 D HN 0.427 nan 8.370 nan 0.000 0.450 845 G N -0.193 108.408 108.800 -0.332 0.000 2.440 845 G HA2 -0.316 3.668 3.960 0.040 0.000 0.218 845 G HA3 -0.316 3.668 3.960 0.040 0.000 0.218 845 G C 2.068 176.887 174.900 -0.135 0.000 1.154 845 G CA 1.104 46.085 45.100 -0.198 0.000 0.767 845 G HN 0.489 nan 8.290 nan 0.000 0.552 846 C N 0.323 119.501 119.300 -0.204 0.000 2.432 846 C HA 0.059 4.543 4.460 0.040 0.000 0.277 846 C C 3.031 178.019 174.990 -0.002 0.000 1.249 846 C CA 1.187 60.149 59.018 -0.093 0.000 1.725 846 C CB -0.914 26.744 27.740 -0.138 0.000 2.028 846 C HN 0.508 nan 8.230 nan 0.000 0.477 847 R N 0.453 120.926 120.500 -0.045 0.000 2.083 847 R HA -0.133 4.231 4.340 0.040 0.000 0.237 847 R C 2.402 178.701 176.300 -0.001 0.000 1.137 847 R CA 1.781 57.874 56.100 -0.012 0.000 0.951 847 R CB -0.252 30.028 30.300 -0.034 0.000 0.851 847 R HN 0.598 nan 8.270 nan 0.000 0.434 848 K N 0.100 120.486 120.400 -0.025 0.000 2.057 848 K HA -0.099 4.245 4.320 0.040 0.000 0.206 848 K C 1.738 178.336 176.600 -0.002 0.000 1.050 848 K CA 1.612 57.883 56.287 -0.027 0.000 0.935 848 K CB -0.165 32.314 32.500 -0.036 0.000 0.715 848 K HN 0.306 nan 8.250 nan 0.000 0.439 849 N N 0.375 119.129 118.700 0.089 0.000 2.216 849 N HA -0.114 4.650 4.740 0.040 0.000 0.183 849 N C 1.887 177.567 175.510 0.284 0.000 1.017 849 N CA 0.199 53.387 53.050 0.229 0.000 0.861 849 N CB 0.063 38.764 38.487 0.356 0.000 0.986 849 N HN 0.063 nan 8.380 nan 0.000 0.428 850 R N 1.490 122.131 120.500 0.234 0.000 2.083 850 R HA -0.168 4.196 4.340 0.040 0.000 0.237 850 R C 2.037 178.427 176.300 0.150 0.000 1.137 850 R CA 1.493 57.732 56.100 0.233 0.000 0.951 850 R CB -0.404 29.980 30.300 0.140 0.000 0.851 850 R HN 0.299 nan 8.270 nan 0.000 0.434 851 Q N 0.739 120.564 119.800 0.042 0.000 2.084 851 Q HA -0.137 4.227 4.340 0.040 0.000 0.202 851 Q C 1.836 177.767 176.000 -0.114 0.000 0.978 851 Q CA 1.525 57.311 55.803 -0.028 0.000 0.844 851 Q CB -0.027 28.674 28.738 -0.062 0.000 0.898 851 Q HN 0.166 nan 8.270 nan 0.000 0.426 852 K N -0.562 119.680 120.400 -0.263 0.000 2.026 852 K HA -0.170 4.174 4.320 0.040 0.000 0.208 852 K C 2.079 178.420 176.600 -0.432 0.000 1.048 852 K CA 1.231 57.142 56.287 -0.627 0.000 0.929 852 K CB -0.822 30.833 32.500 -1.408 0.000 0.713 852 K HN 0.358 nan 8.250 nan 0.000 0.439 853 W N 1.733 122.985 121.300 -0.080 0.000 2.358 853 W HA -0.209 4.477 4.660 0.043 0.000 0.303 853 W C 2.641 179.172 176.519 0.020 0.000 1.208 853 W CA 0.834 58.222 57.345 0.071 0.000 1.274 853 W CB -0.275 29.280 29.460 0.159 0.000 1.138 853 W HN 0.221 nan 8.180 nan 0.000 0.515 854 Q N 0.928 120.858 119.800 0.216 0.000 2.124 854 Q HA -0.136 4.228 4.340 0.040 0.000 0.202 854 Q C 2.127 178.163 176.000 0.061 0.000 0.977 854 Q CA 2.296 58.174 55.803 0.126 0.000 0.850 854 Q CB -0.785 28.002 28.738 0.082 0.000 0.901 854 Q HN 0.177 nan 8.270 nan 0.000 0.429 855 A N 0.086 122.901 122.820 -0.007 0.000 1.933 855 A HA -0.122 4.222 4.320 0.040 0.000 0.218 855 A C 2.095 179.668 177.584 -0.018 0.000 1.175 855 A CA 1.439 53.447 52.037 -0.049 0.000 0.628 855 A CB -0.694 18.223 19.000 -0.138 0.000 0.814 855 A HN 0.452 nan 8.150 nan 0.000 0.444 856 L N -1.145 120.086 121.223 0.013 0.000 2.109 856 L HA -0.127 4.237 4.340 0.040 0.000 0.207 856 L C 3.043 179.980 176.870 0.111 0.000 1.086 856 L CA 0.992 55.877 54.840 0.074 0.000 0.760 856 L CB -0.531 41.622 42.059 0.157 0.000 0.910 856 L HN 0.435 nan 8.230 nan 0.000 0.437 857 A N 0.182 123.085 122.820 0.138 0.000 1.898 857 A HA -0.099 4.245 4.320 0.040 0.000 0.214 857 A C 1.325 178.954 177.584 0.075 0.000 1.183 857 A CA 0.487 52.597 52.037 0.121 0.000 0.622 857 A CB -0.439 18.642 19.000 0.134 0.000 0.824 857 A HN 0.528 nan 8.150 nan 0.000 0.444 858 E N 0.000 120.235 120.200 0.058 0.000 2.725 858 E HA 0.000 4.374 4.350 0.040 0.000 0.291 858 E CA 0.000 56.423 56.400 0.038 0.000 0.976 858 E CB 0.000 29.716 29.700 0.027 0.000 0.812 858 E HN 0.000 nan 8.360 nan 0.000 0.440