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 3b2r_1_A DATA FIRST_RESID 531 DATA SEQUENCE GSHMEETREL QSLAAAVVPS AQTLKITDFS FSDFELSDLE TALCTIRMFT DATA SEQUENCE DLNLVQNFQM KHEVLCRWIL SVKKNYRKNV AYHNWRHAFN TAQCMFAALK DATA SEQUENCE AGKIQNKLTD LEILALLIAA LSHDLDHRGV XXXXXXXXXX XXXXXXCHSI DATA SEQUENCE MEHHHFDQCL MILNSPGNQI LSGLSIEEYK TTLKIIKQAI LATDLALYIK DATA SEQUENCE RRGEFFELIR KNQFNLEDPH QKELFLAMLM TACDLSAITK PWPIQQRIAE DATA SEQUENCE LVATEFFDQG DXXXXXXXXX XXXXXXXXKK NKIPSMQVGF IDAICLQLYE DATA SEQUENCE ALTHVSEDCF PLLDGCRKNR QKWQALAEQQ 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 531 G HA2 0.000 nan 3.960 nan 0.000 0.244 531 G HA3 0.000 3.977 3.960 0.029 0.000 0.244 531 G C 0.000 174.888 174.900 -0.020 0.000 0.946 531 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 532 S N -0.369 115.328 115.700 -0.006 0.000 2.608 532 S HA 0.207 4.694 4.470 0.029 0.000 0.261 532 S C 1.298 175.920 174.600 0.036 0.000 1.314 532 S CA 0.328 58.542 58.200 0.024 0.000 0.992 532 S CB 0.975 64.193 63.200 0.030 0.000 0.935 532 S HN 0.851 nan 8.310 nan 0.000 0.564 533 H N 1.284 120.339 119.070 -0.024 0.000 2.352 533 H HA -0.117 4.457 4.556 0.029 0.000 0.299 533 H C 1.597 176.910 175.328 -0.025 0.000 1.097 533 H CA 2.544 58.577 56.048 -0.025 0.000 1.311 533 H CB -0.304 29.446 29.762 -0.020 0.000 1.377 533 H HN 0.635 nan 8.280 nan 0.000 0.504 534 M N 0.945 120.659 119.600 0.190 0.000 2.086 534 M HA -0.106 4.392 4.480 0.029 0.000 0.261 534 M C 2.321 178.631 176.300 0.018 0.000 1.067 534 M CA 1.607 56.977 55.300 0.117 0.000 1.116 534 M CB -0.564 32.081 32.600 0.075 0.000 1.348 534 M HN 0.250 nan 8.290 nan 0.000 0.407 535 E N 0.314 120.512 120.200 -0.002 0.000 2.077 535 E HA -0.205 4.162 4.350 0.029 0.000 0.193 535 E C 2.066 178.626 176.600 -0.066 0.000 0.989 535 E CA 1.424 57.806 56.400 -0.031 0.000 0.800 535 E CB -0.322 29.361 29.700 -0.028 0.000 0.746 535 E HN 0.625 nan 8.360 nan 0.000 0.452 536 E N 0.237 120.378 120.200 -0.099 0.000 2.110 536 E HA -0.133 4.234 4.350 0.029 0.000 0.193 536 E C 2.111 178.622 176.600 -0.149 0.000 0.988 536 E CA 1.291 57.606 56.400 -0.141 0.000 0.804 536 E CB -0.086 29.503 29.700 -0.185 0.000 0.745 536 E HN 0.170 nan 8.360 nan 0.000 0.458 537 T N 0.966 115.427 114.554 -0.156 0.000 2.777 537 T HA -0.091 4.276 4.350 0.029 0.000 0.266 537 T C 1.791 176.452 174.700 -0.065 0.000 1.040 537 T CA 0.751 62.781 62.100 -0.116 0.000 1.141 537 T CB -0.010 68.818 68.868 -0.067 0.000 0.868 537 T HN 0.028 nan 8.240 nan 0.000 0.444 538 R N 1.091 121.562 120.500 -0.048 0.000 2.081 538 R HA -0.029 4.329 4.340 0.029 0.000 0.235 538 R C 2.394 178.667 176.300 -0.046 0.000 1.131 538 R CA 1.177 57.256 56.100 -0.035 0.000 0.960 538 R CB -0.618 29.667 30.300 -0.025 0.000 0.856 538 R HN 0.608 nan 8.270 nan 0.000 0.436 539 E N 0.644 120.805 120.200 -0.065 0.000 2.077 539 E HA -0.193 4.174 4.350 0.029 0.000 0.193 539 E C 1.919 178.471 176.600 -0.079 0.000 0.989 539 E CA 0.982 57.336 56.400 -0.077 0.000 0.800 539 E CB -0.056 29.583 29.700 -0.102 0.000 0.746 539 E HN 0.076 nan 8.360 nan 0.000 0.452 540 L N 1.435 122.606 121.223 -0.087 0.000 2.083 540 L HA -0.197 4.160 4.340 0.029 0.000 0.209 540 L C 2.452 179.291 176.870 -0.052 0.000 1.083 540 L CA 2.024 56.815 54.840 -0.082 0.000 0.752 540 L CB -0.718 41.287 42.059 -0.089 0.000 0.899 540 L HN 0.238 nan 8.230 nan 0.000 0.433 541 Q N -0.985 118.792 119.800 -0.039 0.000 2.050 541 Q HA -0.196 4.161 4.340 0.029 0.000 0.202 541 Q C 2.098 178.094 176.000 -0.008 0.000 0.980 541 Q CA 2.307 58.100 55.803 -0.017 0.000 0.840 541 Q CB -0.086 28.644 28.738 -0.013 0.000 0.898 541 Q HN 0.618 nan 8.270 nan 0.000 0.424 542 S N 0.930 116.620 115.700 -0.017 0.000 2.368 542 S HA -0.162 4.325 4.470 0.029 0.000 0.225 542 S C 1.802 176.400 174.600 -0.003 0.000 1.030 542 S CA 1.214 59.407 58.200 -0.010 0.000 0.999 542 S CB -0.391 62.797 63.200 -0.020 0.000 0.844 542 S HN 0.389 nan 8.310 nan 0.000 0.459 543 L N 2.052 123.263 121.223 -0.020 0.000 1.976 543 L HA 0.027 4.384 4.340 0.029 0.000 0.209 543 L C 2.427 179.314 176.870 0.028 0.000 1.071 543 L CA 2.020 56.850 54.840 -0.016 0.000 0.746 543 L CB -1.123 40.899 42.059 -0.061 0.000 0.890 543 L HN 0.242 nan 8.230 nan 0.000 0.432 544 A N -0.651 122.179 122.820 0.016 0.000 1.978 544 A HA -0.118 4.219 4.320 0.029 0.000 0.220 544 A C 2.307 180.012 177.584 0.201 0.000 1.170 544 A CA 1.895 53.992 52.037 0.100 0.000 0.636 544 A CB -1.066 17.962 19.000 0.047 0.000 0.810 544 A HN 0.607 nan 8.150 nan 0.000 0.448 545 A N -0.854 122.024 122.820 0.097 0.000 2.132 545 A HA 0.598 4.936 4.320 0.029 0.000 0.213 545 A C 1.389 179.006 177.584 0.054 0.000 1.154 545 A CA 0.723 52.800 52.037 0.065 0.000 0.753 545 A CB -0.678 18.343 19.000 0.035 0.000 0.826 545 A HN 1.005 nan 8.150 nan 0.000 0.469 546 A N 0.120 122.978 122.820 0.063 0.000 2.462 546 A HA 0.466 4.804 4.320 0.029 0.000 0.243 546 A C 0.304 177.919 177.584 0.052 0.000 1.076 546 A CA -0.139 51.927 52.037 0.048 0.000 0.773 546 A CB -0.005 19.020 19.000 0.042 0.000 1.010 546 A HN 0.368 nan 8.150 nan 0.000 0.493 547 V N 3.067 123.000 119.914 0.031 0.000 2.637 547 V HA 0.132 4.269 4.120 0.029 0.000 0.296 547 V C 0.320 176.437 176.094 0.039 0.000 1.046 547 V CA -0.144 62.170 62.300 0.023 0.000 1.066 547 V CB 1.287 33.118 31.823 0.015 0.000 0.968 547 V HN 0.565 nan 8.190 nan 0.000 0.483 548 V N 7.657 127.597 119.914 0.044 0.000 2.368 548 V HA 0.255 4.392 4.120 0.029 0.000 0.266 548 V C -1.897 174.222 176.094 0.043 0.000 1.045 548 V CA -1.523 60.811 62.300 0.057 0.000 0.899 548 V CB 0.737 32.608 31.823 0.080 0.000 1.006 548 V HN 0.815 nan 8.190 nan 0.000 0.470 549 P HA 0.138 nan 4.420 nan 0.000 0.270 549 P C 0.195 177.516 177.300 0.035 0.000 1.223 549 P CA -0.060 63.062 63.100 0.037 0.000 0.785 549 P CB 0.366 32.091 31.700 0.042 0.000 0.923 550 S N 0.686 116.407 115.700 0.034 0.000 2.584 550 S HA 0.249 4.736 4.470 0.029 0.000 0.270 550 S C 1.412 176.031 174.600 0.032 0.000 1.346 550 S CA -0.002 58.219 58.200 0.036 0.000 1.018 550 S CB 0.422 63.645 63.200 0.038 0.000 0.899 550 S HN 0.506 nan 8.310 nan 0.000 0.542 551 A N 0.836 123.676 122.820 0.034 0.000 1.940 551 A HA -0.158 4.180 4.320 0.029 0.000 0.219 551 A C 2.316 179.932 177.584 0.053 0.000 1.176 551 A CA 1.813 53.865 52.037 0.024 0.000 0.631 551 A CB -1.114 17.949 19.000 0.106 0.000 0.814 551 A HN 0.971 nan 8.150 nan 0.000 0.446 552 Q N -0.901 118.934 119.800 0.059 0.000 2.046 552 Q HA -0.148 4.209 4.340 0.029 0.000 0.200 552 Q C 2.031 178.066 176.000 0.057 0.000 0.975 552 Q CA 2.049 57.886 55.803 0.057 0.000 0.836 552 Q CB -0.264 28.503 28.738 0.048 0.000 0.896 552 Q HN 0.588 nan 8.270 nan 0.000 0.428 553 T N 1.388 115.973 114.554 0.052 0.000 2.746 553 T HA -0.097 4.271 4.350 0.029 0.000 0.267 553 T C 1.656 176.399 174.700 0.071 0.000 1.039 553 T CA 1.143 63.275 62.100 0.053 0.000 1.142 553 T CB -0.103 68.792 68.868 0.045 0.000 0.866 553 T HN 0.269 nan 8.240 nan 0.000 0.444 554 L N 0.167 121.436 121.223 0.077 0.000 2.478 554 L HA 0.142 4.500 4.340 0.029 0.000 0.223 554 L C 1.141 178.125 176.870 0.190 0.000 1.140 554 L CA 0.576 55.488 54.840 0.119 0.000 0.842 554 L CB -0.377 41.730 42.059 0.080 0.000 0.953 554 L HN 0.264 nan 8.230 nan 0.000 0.452 555 K N -0.238 120.246 120.400 0.141 0.000 3.274 555 K HA -0.217 4.120 4.320 0.029 0.000 0.300 555 K C 1.086 177.805 176.600 0.199 0.000 1.230 555 K CA 0.957 57.352 56.287 0.180 0.000 0.884 555 K CB -1.725 30.903 32.500 0.213 0.000 1.242 555 K HN 0.541 nan 8.250 nan 0.000 0.467 556 I N -3.129 117.446 120.570 0.008 0.000 3.334 556 I HA -0.083 4.105 4.170 0.029 0.000 0.282 556 I C 1.250 177.343 176.117 -0.040 0.000 1.313 556 I CA 1.073 62.199 61.300 -0.289 0.000 1.396 556 I CB -0.159 37.536 38.000 -0.508 0.000 1.054 556 I HN -0.038 nan 8.210 nan 0.000 0.495 557 T N 0.189 114.788 114.554 0.074 0.000 3.081 557 T HA 0.079 4.447 4.350 0.029 0.000 0.255 557 T C 0.360 174.962 174.700 -0.163 0.000 1.113 557 T CA 0.135 62.253 62.100 0.030 0.000 1.082 557 T CB -0.322 68.572 68.868 0.044 0.000 0.939 557 T HN 0.370 nan 8.240 nan 0.000 0.506 558 D N 0.885 121.249 120.400 -0.061 0.000 2.308 558 D HA 0.233 4.891 4.640 0.029 0.000 0.251 558 D C 0.484 176.756 176.300 -0.047 0.000 1.127 558 D CA -0.426 53.547 54.000 -0.045 0.000 0.876 558 D CB 0.962 41.812 40.800 0.083 0.000 1.176 558 D HN 0.159 nan 8.370 nan 0.000 0.446 559 F N 0.705 120.680 119.950 0.043 0.000 2.293 559 F HA -0.171 4.374 4.527 0.029 0.000 0.300 559 F C 2.518 178.335 175.800 0.028 0.000 1.086 559 F CA 0.709 58.717 58.000 0.013 0.000 1.375 559 F CB 0.087 39.072 39.000 -0.025 0.000 1.045 559 F HN 0.286 nan 8.300 nan 0.000 0.516 560 S N -0.245 115.580 115.700 0.209 0.000 2.603 560 S HA -0.068 4.419 4.470 0.029 0.000 0.220 560 S C 0.585 175.237 174.600 0.087 0.000 0.967 560 S CA -0.543 57.728 58.200 0.118 0.000 0.920 560 S CB -1.373 61.877 63.200 0.083 0.000 0.773 560 S HN 0.229 nan 8.310 nan 0.000 0.529 561 F N 3.270 123.202 119.950 -0.030 0.000 2.637 561 F HA 0.261 4.806 4.527 0.029 0.000 0.372 561 F C 0.366 176.089 175.800 -0.129 0.000 1.107 561 F CA 0.637 58.594 58.000 -0.071 0.000 1.325 561 F CB 0.315 39.261 39.000 -0.090 0.000 1.016 561 F HN 0.182 nan 8.300 nan 0.000 0.593 562 S N 3.604 118.639 115.700 -1.109 0.000 2.536 562 S HA 0.287 4.774 4.470 0.029 0.000 0.287 562 S C -0.049 173.820 174.600 -1.219 0.000 1.101 562 S CA -0.339 57.271 58.200 -0.982 0.000 0.950 562 S CB 1.141 63.951 63.200 -0.650 0.000 1.056 562 S HN 0.784 nan 8.310 nan 0.000 0.481 563 D N 3.282 123.229 120.400 -0.755 0.000 2.398 563 D HA 0.026 4.683 4.640 0.029 0.000 0.210 563 D C 0.850 177.095 176.300 -0.091 0.000 1.094 563 D CA -0.041 53.798 54.000 -0.269 0.000 0.839 563 D CB -0.206 40.702 40.800 0.179 0.000 0.963 563 D HN 0.464 nan 8.370 nan 0.000 0.506 564 F N 2.330 122.222 119.950 -0.098 0.000 2.147 564 F HA -0.121 4.423 4.527 0.029 0.000 0.301 564 F C 2.122 177.893 175.800 -0.048 0.000 1.084 564 F CA 0.994 58.958 58.000 -0.061 0.000 1.268 564 F CB -0.482 38.477 39.000 -0.069 0.000 1.009 564 F HN 0.024 nan 8.300 nan 0.000 0.486 565 E N 0.219 120.490 120.200 0.120 0.000 2.479 565 E HA 0.147 4.514 4.350 0.029 0.000 0.193 565 E C 0.566 177.189 176.600 0.039 0.000 1.049 565 E CA 0.102 56.540 56.400 0.063 0.000 0.870 565 E CB -0.109 29.612 29.700 0.035 0.000 0.944 565 E HN 0.290 nan 8.360 nan 0.000 0.492 566 L N 1.799 123.045 121.223 0.038 0.000 2.350 566 L HA 0.186 4.543 4.340 0.029 0.000 0.275 566 L C 0.925 177.809 176.870 0.023 0.000 1.099 566 L CA -0.549 54.310 54.840 0.032 0.000 0.808 566 L CB 0.994 43.082 42.059 0.048 0.000 1.149 566 L HN -0.062 nan 8.230 nan 0.000 0.442 567 S N -0.076 115.629 115.700 0.008 0.000 2.645 567 S HA 0.149 4.637 4.470 0.029 0.000 0.266 567 S C 0.474 175.061 174.600 -0.021 0.000 1.258 567 S CA -0.744 57.455 58.200 -0.003 0.000 0.990 567 S CB 1.483 64.677 63.200 -0.010 0.000 0.967 567 S HN 0.590 nan 8.310 nan 0.000 0.556 568 D N 0.235 120.617 120.400 -0.030 0.000 2.104 568 D HA -0.101 4.556 4.640 0.029 0.000 0.194 568 D C 1.787 178.031 176.300 -0.094 0.000 0.994 568 D CA 1.141 55.105 54.000 -0.059 0.000 0.830 568 D CB -0.497 40.230 40.800 -0.121 0.000 0.959 568 D HN 0.465 nan 8.370 nan 0.000 0.452 569 L N 1.344 122.519 121.223 -0.081 0.000 2.043 569 L HA -0.198 4.159 4.340 0.029 0.000 0.212 569 L C 1.736 178.578 176.870 -0.048 0.000 1.075 569 L CA 1.858 56.655 54.840 -0.070 0.000 0.752 569 L CB -0.563 41.467 42.059 -0.048 0.000 0.891 569 L HN 0.034 nan 8.230 nan 0.000 0.432 570 E N -1.015 119.164 120.200 -0.035 0.000 2.150 570 E HA -0.191 4.177 4.350 0.029 0.000 0.193 570 E C 2.008 178.578 176.600 -0.050 0.000 0.985 570 E CA 1.581 57.973 56.400 -0.012 0.000 0.814 570 E CB -0.243 29.464 29.700 0.013 0.000 0.752 570 E HN 0.789 nan 8.360 nan 0.000 0.466 571 T N -1.096 113.353 114.554 -0.174 0.000 2.867 571 T HA 0.010 4.378 4.350 0.029 0.000 0.268 571 T C 2.044 176.631 174.700 -0.189 0.000 1.057 571 T CA 0.860 62.626 62.100 -0.557 0.000 1.136 571 T CB -0.059 68.305 68.868 -0.840 0.000 0.874 571 T HN 0.132 nan 8.240 nan 0.000 0.466 572 A N 1.571 124.365 122.820 -0.044 0.000 1.898 572 A HA 0.248 4.585 4.320 0.029 0.000 0.216 572 A C 2.416 180.040 177.584 0.067 0.000 1.181 572 A CA 1.043 53.095 52.037 0.026 0.000 0.620 572 A CB -0.819 18.136 19.000 -0.074 0.000 0.819 572 A HN 0.522 nan 8.150 nan 0.000 0.442 573 L N -0.855 120.394 121.223 0.043 0.000 2.056 573 L HA -0.236 4.122 4.340 0.029 0.000 0.207 573 L C 2.721 179.648 176.870 0.095 0.000 1.078 573 L CA 1.183 56.063 54.840 0.067 0.000 0.749 573 L CB -0.682 41.408 42.059 0.052 0.000 0.901 573 L HN 0.477 nan 8.230 nan 0.000 0.433 574 C N -0.549 118.822 119.300 0.118 0.000 2.413 574 C HA -0.182 4.295 4.460 0.029 0.000 0.276 574 C C 2.956 178.040 174.990 0.157 0.000 1.248 574 C CA 1.530 60.636 59.018 0.147 0.000 1.742 574 C CB -0.906 27.040 27.740 0.343 0.000 2.017 574 C HN 0.540 nan 8.230 nan 0.000 0.481 575 T N 1.279 116.011 114.554 0.298 0.000 2.708 575 T HA -0.116 4.251 4.350 0.029 0.000 0.266 575 T C 1.639 176.554 174.700 0.359 0.000 1.037 575 T CA 1.451 63.774 62.100 0.371 0.000 1.146 575 T CB -0.293 68.869 68.868 0.490 0.000 0.865 575 T HN 0.485 nan 8.240 nan 0.000 0.435 576 I N 0.869 121.584 120.570 0.243 0.000 2.163 576 I HA -0.220 3.967 4.170 0.029 0.000 0.243 576 I C 2.815 179.052 176.117 0.200 0.000 1.085 576 I CA 1.259 62.684 61.300 0.209 0.000 1.347 576 I CB -0.319 37.764 38.000 0.138 0.000 1.044 576 I HN 0.089 nan 8.210 nan 0.000 0.408 577 R N 1.302 121.861 120.500 0.098 0.000 2.091 577 R HA -0.158 4.199 4.340 0.029 0.000 0.238 577 R C 2.126 178.374 176.300 -0.087 0.000 1.136 577 R CA 1.831 57.935 56.100 0.006 0.000 0.959 577 R CB -0.524 29.736 30.300 -0.066 0.000 0.856 577 R HN 0.285 nan 8.270 nan 0.000 0.437 578 M N -0.983 118.501 119.600 -0.194 0.000 2.080 578 M HA -0.133 4.365 4.480 0.029 0.000 0.260 578 M C 1.926 178.229 176.300 0.005 0.000 1.068 578 M CA 1.829 56.910 55.300 -0.364 0.000 1.109 578 M CB -0.416 31.985 32.600 -0.332 0.000 1.342 578 M HN 0.075 nan 8.290 nan 0.000 0.405 579 F N 0.347 120.328 119.950 0.051 0.000 2.134 579 F HA -0.203 4.342 4.527 0.030 0.000 0.299 579 F C 2.636 178.503 175.800 0.112 0.000 1.097 579 F CA 1.680 59.742 58.000 0.102 0.000 1.264 579 F CB -0.940 38.122 39.000 0.103 0.000 1.001 579 F HN 0.139 nan 8.300 nan 0.000 0.479 580 T N -0.856 113.866 114.554 0.280 0.000 2.643 580 T HA -0.188 4.180 4.350 0.029 0.000 0.264 580 T C 1.331 176.130 174.700 0.165 0.000 1.045 580 T CA 1.733 63.950 62.100 0.195 0.000 1.155 580 T CB -0.451 68.507 68.868 0.149 0.000 0.863 580 T HN 0.078 nan 8.240 nan 0.000 0.420 581 D N 0.784 121.288 120.400 0.173 0.000 2.350 581 D HA 0.047 4.704 4.640 0.029 0.000 0.216 581 D C 1.392 177.821 176.300 0.215 0.000 0.968 581 D CA 0.414 54.538 54.000 0.208 0.000 0.894 581 D CB -0.211 40.768 40.800 0.297 0.000 0.909 581 D HN 0.317 nan 8.370 nan 0.000 0.520 582 L N -0.331 121.021 121.223 0.216 0.000 2.653 582 L HA 0.173 4.530 4.340 0.029 0.000 0.231 582 L C 0.041 176.982 176.870 0.118 0.000 1.153 582 L CA 0.020 54.945 54.840 0.141 0.000 0.933 582 L CB -0.390 41.738 42.059 0.115 0.000 1.175 582 L HN 0.021 nan 8.230 nan 0.000 0.473 583 N N -1.269 117.507 118.700 0.126 0.000 2.753 583 N HA -0.250 4.507 4.740 0.029 0.000 0.251 583 N C 1.078 176.675 175.510 0.144 0.000 1.097 583 N CA 0.289 53.401 53.050 0.103 0.000 0.786 583 N CB -1.170 37.348 38.487 0.052 0.000 1.137 583 N HN 0.317 nan 8.380 nan 0.000 0.566 584 L N -0.502 120.865 121.223 0.239 0.000 2.072 584 L HA -0.076 4.282 4.340 0.029 0.000 0.205 584 L C 2.173 179.284 176.870 0.401 0.000 1.079 584 L CA 1.080 56.167 54.840 0.413 0.000 0.752 584 L CB -0.366 41.929 42.059 0.394 0.000 0.906 584 L HN 0.123 nan 8.230 nan 0.000 0.436 585 V N -0.151 119.942 119.914 0.299 0.000 2.295 585 V HA -0.334 3.803 4.120 0.029 0.000 0.246 585 V C 2.462 178.642 176.094 0.145 0.000 1.049 585 V CA 1.997 64.425 62.300 0.214 0.000 1.024 585 V CB -0.544 31.386 31.823 0.178 0.000 0.648 585 V HN 0.521 nan 8.190 nan 0.000 0.447 586 Q N 0.051 119.911 119.800 0.100 0.000 1.969 586 Q HA -0.197 4.160 4.340 0.029 0.000 0.198 586 Q C 2.260 178.233 176.000 -0.044 0.000 0.978 586 Q CA 1.657 57.478 55.803 0.030 0.000 0.830 586 Q CB -0.182 28.566 28.738 0.017 0.000 0.896 586 Q HN 0.584 nan 8.270 nan 0.000 0.431 587 N N -0.344 118.276 118.700 -0.133 0.000 2.258 587 N HA -0.149 4.608 4.740 0.029 0.000 0.187 587 N C 0.554 175.658 175.510 -0.677 0.000 1.012 587 N CA 1.135 53.923 53.050 -0.437 0.000 0.870 587 N CB -0.005 38.102 38.487 -0.632 0.000 0.977 587 N HN 0.242 nan 8.380 nan 0.000 0.434 588 F N 0.520 120.494 119.950 0.040 0.000 2.683 588 F HA 0.280 4.824 4.527 0.030 0.000 0.306 588 F C 0.243 176.057 175.800 0.023 0.000 1.102 588 F CA -0.426 57.594 58.000 0.032 0.000 1.244 588 F CB 0.130 39.152 39.000 0.037 0.000 1.029 588 F HN -0.261 nan 8.300 nan 0.000 0.545 589 Q N 0.850 120.716 119.800 0.110 0.000 2.453 589 Q HA -0.212 4.146 4.340 0.029 0.000 0.330 589 Q C -0.349 175.703 176.000 0.086 0.000 1.417 589 Q CA 0.852 56.701 55.803 0.078 0.000 0.902 589 Q CB -1.628 27.142 28.738 0.054 0.000 1.154 589 Q HN 0.535 nan 8.270 nan 0.000 0.395 590 M N 1.247 120.904 119.600 0.096 0.000 2.146 590 M HA 0.192 4.690 4.480 0.029 0.000 0.357 590 M C 0.706 177.036 176.300 0.051 0.000 1.261 590 M CA -0.158 55.175 55.300 0.056 0.000 1.106 590 M CB 0.858 33.480 32.600 0.036 0.000 1.612 590 M HN -0.203 nan 8.290 nan 0.000 0.470 591 K N 1.762 122.182 120.400 0.034 0.000 2.298 591 K HA 0.020 4.357 4.320 0.029 0.000 0.280 591 K C 0.666 177.305 176.600 0.065 0.000 1.032 591 K CA 0.031 56.349 56.287 0.053 0.000 0.958 591 K CB 0.549 33.070 32.500 0.035 0.000 0.978 591 K HN 0.587 nan 8.250 nan 0.000 0.472 592 H N 3.413 122.483 119.070 0.000 0.000 2.289 592 H HA -0.201 4.372 4.556 0.029 0.000 0.294 592 H C 1.671 176.996 175.328 -0.005 0.000 1.095 592 H CA 2.699 58.746 56.048 -0.002 0.000 1.256 592 H CB 0.467 30.231 29.762 0.004 0.000 1.359 592 H HN 0.718 nan 8.280 nan 0.000 0.487 593 E N 0.059 120.258 120.200 -0.002 0.000 2.085 593 E HA -0.135 4.233 4.350 0.029 0.000 0.194 593 E C 2.376 178.934 176.600 -0.070 0.000 0.994 593 E CA 1.613 57.978 56.400 -0.058 0.000 0.801 593 E CB -0.857 28.848 29.700 0.007 0.000 0.743 593 E HN 0.440 nan 8.360 nan 0.000 0.453 594 V N 1.571 121.463 119.914 -0.037 0.000 2.358 594 V HA -0.226 3.911 4.120 0.029 0.000 0.246 594 V C 2.562 178.642 176.094 -0.023 0.000 1.047 594 V CA 1.590 63.878 62.300 -0.020 0.000 1.035 594 V CB -0.663 31.152 31.823 -0.014 0.000 0.658 594 V HN 0.163 nan 8.190 nan 0.000 0.452 595 L N -0.074 121.098 121.223 -0.086 0.000 2.046 595 L HA -0.152 4.205 4.340 0.029 0.000 0.208 595 L C 2.409 179.233 176.870 -0.076 0.000 1.077 595 L CA 2.064 56.834 54.840 -0.118 0.000 0.747 595 L CB -0.883 41.051 42.059 -0.208 0.000 0.896 595 L HN 0.348 nan 8.230 nan 0.000 0.432 596 C N -0.457 118.734 119.300 -0.183 0.000 2.432 596 C HA -0.154 4.323 4.460 0.029 0.000 0.277 596 C C 2.910 177.838 174.990 -0.104 0.000 1.249 596 C CA 1.172 60.083 59.018 -0.179 0.000 1.725 596 C CB -1.049 26.533 27.740 -0.263 0.000 2.028 596 C HN 0.587 nan 8.230 nan 0.000 0.477 597 R N -0.791 119.669 120.500 -0.068 0.000 2.081 597 R HA -0.201 4.157 4.340 0.029 0.000 0.235 597 R C 2.184 178.475 176.300 -0.014 0.000 1.131 597 R CA 2.065 58.136 56.100 -0.048 0.000 0.960 597 R CB -0.458 29.828 30.300 -0.022 0.000 0.856 597 R HN 0.716 nan 8.270 nan 0.000 0.436 598 W N 1.167 122.397 121.300 -0.118 0.000 2.358 598 W HA -0.131 4.545 4.660 0.027 0.000 0.303 598 W C 1.603 178.072 176.519 -0.083 0.000 1.208 598 W CA 1.462 58.754 57.345 -0.088 0.000 1.274 598 W CB -0.271 29.134 29.460 -0.092 0.000 1.138 598 W HN 0.034 nan 8.180 nan 0.000 0.515 599 I N 0.430 120.927 120.570 -0.123 0.000 2.163 599 I HA -0.364 3.824 4.170 0.029 0.000 0.243 599 I C 2.411 178.253 176.117 -0.460 0.000 1.085 599 I CA 1.524 62.628 61.300 -0.327 0.000 1.347 599 I CB -0.799 37.162 38.000 -0.065 0.000 1.044 599 I HN 0.019 nan 8.210 nan 0.000 0.408 600 L N -0.246 120.776 121.223 -0.335 0.000 2.093 600 L HA -0.159 4.198 4.340 0.029 0.000 0.208 600 L C 2.645 179.305 176.870 -0.349 0.000 1.085 600 L CA 1.027 55.655 54.840 -0.354 0.000 0.755 600 L CB -0.521 41.392 42.059 -0.244 0.000 0.904 600 L HN 0.185 nan 8.230 nan 0.000 0.435 601 S N -0.459 115.054 115.700 -0.312 0.000 2.368 601 S HA -0.127 4.361 4.470 0.029 0.000 0.224 601 S C 2.056 176.468 174.600 -0.313 0.000 1.029 601 S CA 1.034 59.076 58.200 -0.263 0.000 0.988 601 S CB -0.165 62.921 63.200 -0.189 0.000 0.838 601 S HN 0.150 nan 8.310 nan 0.000 0.462 602 V N 2.123 121.748 119.914 -0.483 0.000 2.261 602 V HA -0.196 3.941 4.120 0.029 0.000 0.246 602 V C 2.428 178.436 176.094 -0.144 0.000 1.047 602 V CA 1.886 63.972 62.300 -0.357 0.000 1.015 602 V CB -0.565 30.946 31.823 -0.520 0.000 0.642 602 V HN 0.435 nan 8.190 nan 0.000 0.446 603 K N 1.120 121.242 120.400 -0.462 0.000 1.991 603 K HA -0.274 4.063 4.320 0.029 0.000 0.212 603 K C 2.251 178.697 176.600 -0.256 0.000 1.049 603 K CA 2.286 58.175 56.287 -0.664 0.000 0.932 603 K CB -0.284 31.395 32.500 -1.368 0.000 0.717 603 K HN 0.611 nan 8.250 nan 0.000 0.441 604 K N -0.310 119.930 120.400 -0.266 0.000 2.280 604 K HA -0.100 4.238 4.320 0.029 0.000 0.202 604 K C 1.211 177.767 176.600 -0.072 0.000 1.047 604 K CA 1.498 57.692 56.287 -0.155 0.000 0.942 604 K CB -0.111 32.291 32.500 -0.163 0.000 0.739 604 K HN 0.136 nan 8.250 nan 0.000 0.457 605 N N 0.077 118.734 118.700 -0.072 0.000 2.398 605 N HA -0.015 4.742 4.740 0.029 0.000 0.188 605 N C -0.595 174.867 175.510 -0.080 0.000 1.122 605 N CA 0.162 53.165 53.050 -0.079 0.000 0.866 605 N CB 0.075 38.487 38.487 -0.124 0.000 0.970 605 N HN 0.170 nan 8.380 nan 0.000 0.462 606 Y N 1.990 122.280 120.300 -0.017 0.000 2.526 606 Y HA 0.021 4.587 4.550 0.028 0.000 0.330 606 Y C 1.181 177.100 175.900 0.032 0.000 1.156 606 Y CA -0.088 58.035 58.100 0.039 0.000 1.419 606 Y CB 0.389 38.909 38.460 0.100 0.000 1.250 606 Y HN -0.132 nan 8.280 nan 0.000 0.540 607 R N 4.505 125.071 120.500 0.110 0.000 2.504 607 R HA -0.017 4.340 4.340 0.029 0.000 0.291 607 R C -0.417 175.959 176.300 0.127 0.000 0.974 607 R CA -0.020 56.140 56.100 0.100 0.000 1.077 607 R CB 0.242 30.610 30.300 0.114 0.000 0.926 607 R HN 0.625 nan 8.270 nan 0.000 0.407 608 K N 3.385 123.836 120.400 0.085 0.000 2.219 608 K HA 0.041 4.379 4.320 0.029 0.000 0.258 608 K C 0.165 176.808 176.600 0.072 0.000 1.008 608 K CA -0.380 55.950 56.287 0.073 0.000 0.928 608 K CB 0.454 32.981 32.500 0.045 0.000 0.983 608 K HN 0.748 nan 8.250 nan 0.000 0.484 609 N N -0.997 117.740 118.700 0.061 0.000 2.776 609 N HA -0.150 4.608 4.740 0.029 0.000 0.249 609 N C -1.300 174.250 175.510 0.067 0.000 1.111 609 N CA 0.539 53.622 53.050 0.056 0.000 0.711 609 N CB -1.509 37.009 38.487 0.051 0.000 1.065 609 N HN 0.184 nan 8.380 nan 0.000 0.556 610 V N 0.381 120.335 119.914 0.067 0.000 2.357 610 V HA 0.552 4.689 4.120 0.029 0.000 0.284 610 V C 1.529 177.627 176.094 0.005 0.000 1.018 610 V CA 0.048 62.379 62.300 0.052 0.000 0.841 610 V CB 1.544 33.395 31.823 0.047 0.000 0.991 610 V HN 0.351 nan 8.190 nan 0.000 0.437 611 A N 3.956 126.774 122.820 -0.005 0.000 1.930 611 A HA -0.148 4.189 4.320 0.029 0.000 0.217 611 A C 1.705 179.280 177.584 -0.015 0.000 1.175 611 A CA 1.922 53.950 52.037 -0.014 0.000 0.627 611 A CB -0.234 18.750 19.000 -0.027 0.000 0.815 611 A HN 0.913 nan 8.150 nan 0.000 0.443 612 Y N -1.125 119.021 120.300 -0.257 0.000 2.697 612 Y HA 0.256 4.822 4.550 0.028 0.000 0.268 612 Y C 0.475 176.123 175.900 -0.419 0.000 1.092 612 Y CA 0.053 57.922 58.100 -0.383 0.000 1.304 612 Y CB 0.043 38.140 38.460 -0.605 0.000 1.446 612 Y HN 0.347 nan 8.280 nan 0.000 0.491 613 H N 2.434 121.243 119.070 -0.435 0.000 3.216 613 H HA 0.224 4.798 4.556 0.030 0.000 0.263 613 H C -0.758 174.405 175.328 -0.275 0.000 1.601 613 H CA 0.095 55.853 56.048 -0.484 0.000 1.509 613 H CB -0.731 28.689 29.762 -0.570 0.000 1.759 613 H HN 0.410 nan 8.280 nan 0.000 0.533 614 N N -0.480 118.129 118.700 -0.153 0.000 3.229 614 N HA -0.012 4.746 4.740 0.029 0.000 0.315 614 N C 0.787 176.024 175.510 -0.455 0.000 1.520 614 N CA -1.149 51.848 53.050 -0.087 0.000 0.769 614 N CB 0.200 38.665 38.487 -0.035 0.000 1.766 614 N HN 0.405 nan 8.380 nan 0.000 0.618 615 W N 0.521 121.362 121.300 -0.764 0.000 2.318 615 W HA -0.222 4.455 4.660 0.029 0.000 0.313 615 W C 0.920 177.199 176.519 -0.401 0.000 1.221 615 W CA 1.594 58.398 57.345 -0.902 0.000 1.266 615 W CB -0.042 29.127 29.460 -0.484 0.000 1.150 615 W HN 0.333 nan 8.180 nan 0.000 0.496 616 R N -0.263 119.971 120.500 -0.444 0.000 2.091 616 R HA -0.215 4.142 4.340 0.029 0.000 0.238 616 R C 2.038 178.146 176.300 -0.320 0.000 1.136 616 R CA 2.180 58.063 56.100 -0.362 0.000 0.959 616 R CB -1.680 28.571 30.300 -0.080 0.000 0.856 616 R HN 0.460 nan 8.270 nan 0.000 0.437 617 H N 0.726 119.538 119.070 -0.431 0.000 2.357 617 H HA 0.055 4.627 4.556 0.028 0.000 0.301 617 H C 1.743 176.868 175.328 -0.339 0.000 1.082 617 H CA 1.835 57.618 56.048 -0.441 0.000 1.342 617 H CB -0.092 29.241 29.762 -0.715 0.000 1.389 617 H HN 0.195 nan 8.280 nan 0.000 0.511 618 A N 0.174 122.672 122.820 -0.537 0.000 1.902 618 A HA -0.135 4.203 4.320 0.029 0.000 0.217 618 A C 2.340 179.629 177.584 -0.491 0.000 1.181 618 A CA 1.416 53.187 52.037 -0.442 0.000 0.623 618 A CB -1.245 17.528 19.000 -0.378 0.000 0.818 618 A HN 0.566 nan 8.150 nan 0.000 0.443 619 F N 1.532 120.910 119.950 -0.952 0.000 2.134 619 F HA -0.176 4.369 4.527 0.030 0.000 0.299 619 F C 2.018 177.537 175.800 -0.470 0.000 1.097 619 F CA 1.935 59.407 58.000 -0.879 0.000 1.264 619 F CB -0.358 37.939 39.000 -1.173 0.000 1.001 619 F HN 0.205 nan 8.300 nan 0.000 0.479 620 N N -0.125 118.236 118.700 -0.565 0.000 2.188 620 N HA -0.139 4.619 4.740 0.029 0.000 0.184 620 N C 1.779 177.038 175.510 -0.419 0.000 1.018 620 N CA 1.898 54.661 53.050 -0.480 0.000 0.858 620 N CB -0.556 37.804 38.487 -0.210 0.000 0.989 620 N HN 0.333 nan 8.380 nan 0.000 0.426 621 T N 1.046 115.346 114.554 -0.423 0.000 2.746 621 T HA -0.051 4.317 4.350 0.029 0.000 0.267 621 T C 1.988 176.533 174.700 -0.258 0.000 1.039 621 T CA 1.267 63.183 62.100 -0.306 0.000 1.142 621 T CB -0.197 68.511 68.868 -0.267 0.000 0.866 621 T HN 0.314 nan 8.240 nan 0.000 0.444 622 A N 1.324 123.964 122.820 -0.299 0.000 1.898 622 A HA -0.115 4.222 4.320 0.029 0.000 0.216 622 A C 2.344 179.748 177.584 -0.299 0.000 1.181 622 A CA 1.364 53.255 52.037 -0.243 0.000 0.620 622 A CB -0.610 18.278 19.000 -0.186 0.000 0.819 622 A HN 0.374 nan 8.150 nan 0.000 0.442 623 Q N -0.166 119.316 119.800 -0.530 0.000 2.084 623 Q HA -0.200 4.158 4.340 0.029 0.000 0.202 623 Q C 2.234 178.064 176.000 -0.283 0.000 0.978 623 Q CA 2.011 57.470 55.803 -0.573 0.000 0.844 623 Q CB -0.802 27.318 28.738 -1.029 0.000 0.898 623 Q HN 0.644 nan 8.270 nan 0.000 0.426 624 C N 0.380 119.555 119.300 -0.209 0.000 2.440 624 C HA -0.118 4.359 4.460 0.029 0.000 0.278 624 C C 2.826 177.809 174.990 -0.012 0.000 1.295 624 C CA 1.214 60.205 59.018 -0.044 0.000 1.738 624 C CB -0.946 26.797 27.740 0.004 0.000 1.987 624 C HN 0.672 nan 8.230 nan 0.000 0.492 625 M N -0.126 119.435 119.600 -0.065 0.000 2.117 625 M HA -0.023 4.474 4.480 0.029 0.000 0.262 625 M C 1.708 177.982 176.300 -0.044 0.000 1.065 625 M CA 1.888 57.155 55.300 -0.055 0.000 1.114 625 M CB -1.112 31.434 32.600 -0.090 0.000 1.361 625 M HN 0.470 nan 8.290 nan 0.000 0.408 626 F N 0.468 120.302 119.950 -0.192 0.000 2.146 626 F HA -0.018 4.527 4.527 0.029 0.000 0.298 626 F C 2.068 177.746 175.800 -0.204 0.000 1.096 626 F CA 1.693 59.575 58.000 -0.196 0.000 1.275 626 F CB -0.733 38.122 39.000 -0.241 0.000 1.008 626 F HN 0.197 nan 8.300 nan 0.000 0.480 627 A N 0.330 123.030 122.820 -0.201 0.000 1.930 627 A HA -0.025 4.312 4.320 0.029 0.000 0.217 627 A C 2.382 179.704 177.584 -0.437 0.000 1.175 627 A CA 1.611 53.360 52.037 -0.481 0.000 0.627 627 A CB -1.508 17.102 19.000 -0.650 0.000 0.815 627 A HN 0.490 nan 8.150 nan 0.000 0.443 628 A N -0.306 122.480 122.820 -0.057 0.000 1.930 628 A HA 0.015 4.352 4.320 0.029 0.000 0.217 628 A C 2.137 179.734 177.584 0.022 0.000 1.175 628 A CA 1.409 53.551 52.037 0.175 0.000 0.627 628 A CB -0.520 18.595 19.000 0.191 0.000 0.815 628 A HN 0.466 nan 8.150 nan 0.000 0.443 629 L N -1.160 119.992 121.223 -0.119 0.000 2.109 629 L HA -0.121 4.236 4.340 0.029 0.000 0.207 629 L C 2.493 179.232 176.870 -0.219 0.000 1.086 629 L CA 1.013 55.767 54.840 -0.143 0.000 0.760 629 L CB -0.337 41.608 42.059 -0.190 0.000 0.910 629 L HN 0.215 nan 8.230 nan 0.000 0.437 630 K N 0.168 120.327 120.400 -0.402 0.000 2.079 630 K HA 0.141 4.478 4.320 0.029 0.000 0.214 630 K C 2.160 178.624 176.600 -0.226 0.000 1.024 630 K CA 1.162 57.215 56.287 -0.389 0.000 0.948 630 K CB -0.851 31.252 32.500 -0.662 0.000 0.830 630 K HN 0.071 nan 8.250 nan 0.000 0.452 631 A N 1.123 123.775 122.820 -0.281 0.000 1.940 631 A HA -0.092 4.245 4.320 0.029 0.000 0.219 631 A C 2.258 179.868 177.584 0.043 0.000 1.176 631 A CA 2.251 54.188 52.037 -0.166 0.000 0.631 631 A CB -1.158 17.619 19.000 -0.373 0.000 0.814 631 A HN 0.462 nan 8.150 nan 0.000 0.446 632 G N -1.522 107.354 108.800 0.127 0.000 2.744 632 G HA2 0.097 4.075 3.960 0.029 0.000 0.211 632 G HA3 0.097 4.075 3.960 0.029 0.000 0.211 632 G C 0.685 175.673 174.900 0.148 0.000 1.143 632 G CA 0.519 45.798 45.100 0.300 0.000 0.788 632 G HN 0.547 nan 8.290 nan 0.000 0.534 633 K N -0.900 119.534 120.400 0.057 0.000 3.096 633 K HA -0.167 4.170 4.320 0.029 0.000 0.266 633 K C 0.884 177.520 176.600 0.060 0.000 1.043 633 K CA 0.345 56.652 56.287 0.034 0.000 0.758 633 K CB -1.363 31.162 32.500 0.042 0.000 1.260 633 K HN 0.429 nan 8.250 nan 0.000 0.481 634 I N -0.178 120.437 120.570 0.075 0.000 3.860 634 I HA -0.131 4.057 4.170 0.029 0.000 0.319 634 I C 2.493 178.661 176.117 0.086 0.000 1.279 634 I CA 0.214 61.590 61.300 0.127 0.000 1.220 634 I CB -0.014 38.115 38.000 0.216 0.000 1.027 634 I HN 0.349 nan 8.210 nan 0.000 0.428 635 Q N 1.789 121.602 119.800 0.021 0.000 2.045 635 Q HA -0.257 4.100 4.340 0.029 0.000 0.206 635 Q C 1.475 177.489 176.000 0.022 0.000 0.991 635 Q CA 2.106 57.910 55.803 0.002 0.000 0.851 635 Q CB -0.093 28.618 28.738 -0.044 0.000 0.911 635 Q HN 0.566 nan 8.270 nan 0.000 0.418 636 N N -0.457 118.253 118.700 0.017 0.000 2.609 636 N HA -0.091 4.666 4.740 0.029 0.000 0.190 636 N C 0.744 176.267 175.510 0.022 0.000 1.157 636 N CA 0.372 53.432 53.050 0.016 0.000 0.918 636 N CB 0.154 38.646 38.487 0.008 0.000 0.978 636 N HN 0.200 nan 8.380 nan 0.000 0.448 637 K N 0.121 120.546 120.400 0.041 0.000 2.367 637 K HA 0.200 4.538 4.320 0.029 0.000 0.194 637 K C 0.065 176.702 176.600 0.061 0.000 1.027 637 K CA 0.322 56.630 56.287 0.036 0.000 1.075 637 K CB 0.681 33.203 32.500 0.037 0.000 0.845 637 K HN 0.088 nan 8.250 nan 0.000 0.529 638 L N 0.596 121.863 121.223 0.073 0.000 2.301 638 L HA 0.342 4.700 4.340 0.029 0.000 0.264 638 L C 0.401 177.303 176.870 0.054 0.000 1.016 638 L CA -1.156 53.730 54.840 0.077 0.000 0.821 638 L CB 1.786 43.902 42.059 0.095 0.000 1.346 638 L HN -0.026 nan 8.230 nan 0.000 0.429 639 T N -4.355 110.231 114.554 0.053 0.000 2.874 639 T HA 0.139 4.506 4.350 0.029 0.000 0.281 639 T C 0.595 175.342 174.700 0.079 0.000 0.994 639 T CA -0.700 61.435 62.100 0.058 0.000 1.015 639 T CB 1.217 70.118 68.868 0.055 0.000 1.028 639 T HN 0.525 nan 8.240 nan 0.000 0.523 640 D N 0.375 120.845 120.400 0.117 0.000 2.178 640 D HA -0.071 4.586 4.640 0.029 0.000 0.201 640 D C 2.001 178.441 176.300 0.234 0.000 0.980 640 D CA 0.983 55.106 54.000 0.206 0.000 0.842 640 D CB 0.051 40.999 40.800 0.248 0.000 0.948 640 D HN 0.484 nan 8.370 nan 0.000 0.472 641 L N 0.768 122.096 121.223 0.175 0.000 2.109 641 L HA -0.103 4.254 4.340 0.029 0.000 0.207 641 L C 2.349 179.202 176.870 -0.028 0.000 1.086 641 L CA 0.876 55.739 54.840 0.039 0.000 0.760 641 L CB -0.265 41.820 42.059 0.043 0.000 0.910 641 L HN -0.056 nan 8.230 nan 0.000 0.437 642 E N 0.426 120.629 120.200 0.005 0.000 2.072 642 E HA -0.201 4.166 4.350 0.029 0.000 0.191 642 E C 2.274 178.854 176.600 -0.033 0.000 0.985 642 E CA 1.146 57.536 56.400 -0.016 0.000 0.801 642 E CB -0.043 29.666 29.700 0.014 0.000 0.750 642 E HN 0.470 nan 8.360 nan 0.000 0.452 643 I N 0.832 121.396 120.570 -0.010 0.000 2.252 643 I HA -0.242 3.945 4.170 0.029 0.000 0.245 643 I C 2.482 178.551 176.117 -0.080 0.000 1.102 643 I CA 0.458 61.739 61.300 -0.031 0.000 1.385 643 I CB -0.180 37.822 38.000 0.005 0.000 1.064 643 I HN 0.148 nan 8.210 nan 0.000 0.414 644 L N 1.477 122.648 121.223 -0.086 0.000 1.989 644 L HA -0.201 4.156 4.340 0.029 0.000 0.211 644 L C 2.559 179.339 176.870 -0.151 0.000 1.071 644 L CA 2.339 57.079 54.840 -0.167 0.000 0.749 644 L CB -0.915 40.939 42.059 -0.341 0.000 0.890 644 L HN 0.193 nan 8.230 nan 0.000 0.431 645 A N -0.638 122.101 122.820 -0.135 0.000 1.902 645 A HA -0.146 4.191 4.320 0.029 0.000 0.217 645 A C 2.291 179.829 177.584 -0.076 0.000 1.181 645 A CA 1.899 53.870 52.037 -0.109 0.000 0.623 645 A CB -0.903 18.030 19.000 -0.112 0.000 0.818 645 A HN 0.526 nan 8.150 nan 0.000 0.443 646 L N -1.212 119.960 121.223 -0.086 0.000 2.046 646 L HA -0.183 4.175 4.340 0.029 0.000 0.208 646 L C 2.576 179.400 176.870 -0.076 0.000 1.077 646 L CA 1.196 55.982 54.840 -0.089 0.000 0.747 646 L CB -0.499 41.500 42.059 -0.101 0.000 0.896 646 L HN 0.444 nan 8.230 nan 0.000 0.432 647 L N 0.019 121.182 121.223 -0.101 0.000 2.027 647 L HA -0.179 4.178 4.340 0.029 0.000 0.206 647 L C 2.317 179.223 176.870 0.060 0.000 1.074 647 L CA 1.692 56.465 54.840 -0.112 0.000 0.745 647 L CB -0.306 41.541 42.059 -0.353 0.000 0.898 647 L HN 0.073 nan 8.230 nan 0.000 0.433 648 I N -0.563 120.071 120.570 0.107 0.000 2.226 648 I HA -0.314 3.874 4.170 0.029 0.000 0.245 648 I C 2.541 178.838 176.117 0.300 0.000 1.100 648 I CA 1.232 62.721 61.300 0.315 0.000 1.374 648 I CB -0.617 37.476 38.000 0.155 0.000 1.057 648 I HN 0.351 nan 8.210 nan 0.000 0.413 649 A N 0.652 123.560 122.820 0.146 0.000 1.930 649 A HA -0.118 4.219 4.320 0.029 0.000 0.217 649 A C 2.552 180.234 177.584 0.162 0.000 1.175 649 A CA 1.689 53.806 52.037 0.133 0.000 0.627 649 A CB -0.777 18.235 19.000 0.021 0.000 0.815 649 A HN 0.423 nan 8.150 nan 0.000 0.443 650 A N -0.127 122.740 122.820 0.080 0.000 1.883 650 A HA -0.079 4.259 4.320 0.029 0.000 0.217 650 A C 2.143 179.895 177.584 0.278 0.000 1.186 650 A CA 1.602 53.673 52.037 0.058 0.000 0.624 650 A CB -0.652 18.314 19.000 -0.057 0.000 0.822 650 A HN 0.469 nan 8.150 nan 0.000 0.444 651 L N -0.457 120.923 121.223 0.261 0.000 2.141 651 L HA -0.094 4.263 4.340 0.029 0.000 0.209 651 L C 2.227 179.351 176.870 0.424 0.000 1.094 651 L CA 1.393 56.416 54.840 0.306 0.000 0.763 651 L CB -0.090 42.235 42.059 0.443 0.000 0.908 651 L HN 0.319 nan 8.230 nan 0.000 0.437 652 S N -2.008 113.942 115.700 0.418 0.000 2.511 652 S HA -0.015 4.473 4.470 0.029 0.000 0.214 652 S C 1.740 176.524 174.600 0.307 0.000 0.997 652 S CA -0.228 58.186 58.200 0.358 0.000 0.908 652 S CB -0.177 63.221 63.200 0.329 0.000 0.803 652 S HN 0.538 nan 8.310 nan 0.000 0.504 653 H N 1.487 120.691 119.070 0.223 0.000 2.489 653 H HA 0.015 4.590 4.556 0.030 0.000 0.295 653 H C 0.044 175.547 175.328 0.292 0.000 1.082 653 H CA 1.252 57.411 56.048 0.185 0.000 1.295 653 H CB -0.256 29.537 29.762 0.053 0.000 1.380 653 H HN 0.216 nan 8.280 nan 0.000 0.548 654 D N 0.912 121.279 120.400 -0.054 0.000 2.388 654 D HA 0.198 4.855 4.640 0.029 0.000 0.221 654 D C 0.394 176.736 176.300 0.071 0.000 1.133 654 D CA -0.206 53.868 54.000 0.124 0.000 0.831 654 D CB 0.399 41.286 40.800 0.145 0.000 0.962 654 D HN 0.301 nan 8.370 nan 0.000 0.502 655 L N 0.768 121.875 121.223 -0.193 0.000 2.461 655 L HA 0.022 4.379 4.340 0.029 0.000 0.272 655 L C 0.963 177.758 176.870 -0.125 0.000 1.197 655 L CA 0.139 54.718 54.840 -0.435 0.000 0.836 655 L CB 0.375 42.228 42.059 -0.344 0.000 1.105 655 L HN -0.042 nan 8.230 nan 0.000 0.477 656 D N 0.557 120.883 120.400 -0.123 0.000 2.800 656 D HA -0.259 4.399 4.640 0.029 0.000 0.232 656 D C 0.051 176.358 176.300 0.011 0.000 1.137 656 D CA 0.668 54.630 54.000 -0.063 0.000 0.718 656 D CB -1.233 39.512 40.800 -0.091 0.000 1.084 656 D HN 0.626 nan 8.370 nan 0.000 0.432 657 H N 0.006 119.057 119.070 -0.032 0.000 2.964 657 H HA 0.303 4.876 4.556 0.028 0.000 0.328 657 H C 1.428 176.750 175.328 -0.009 0.000 1.030 657 H CA 0.913 56.955 56.048 -0.011 0.000 1.445 657 H CB 0.558 30.337 29.762 0.030 0.000 1.449 657 H HN 0.187 nan 8.280 nan 0.000 0.581 658 R N 3.140 123.298 120.500 -0.570 0.000 2.453 658 R HA 0.244 4.601 4.340 0.029 0.000 0.233 658 R C 1.109 177.129 176.300 -0.468 0.000 0.895 658 R CA 0.179 56.045 56.100 -0.391 0.000 1.028 658 R CB 0.917 31.113 30.300 -0.174 0.000 1.255 658 R HN 0.957 nan 8.270 nan 0.000 0.571 659 G N 1.209 109.536 108.800 -0.788 0.000 2.596 659 G HA2 -0.270 3.707 3.960 0.029 0.000 0.258 659 G HA3 -0.270 3.707 3.960 0.029 0.000 0.258 659 G C -0.311 174.534 174.900 -0.091 0.000 1.207 659 G CA -0.182 44.735 45.100 -0.306 0.000 0.954 659 G HN 0.374 nan 8.290 nan 0.000 0.551 678 H N 1.326 120.354 119.070 -0.069 0.000 2.554 678 H HA -0.079 4.493 4.556 0.027 0.000 0.290 678 H C 2.175 177.471 175.328 -0.053 0.000 1.058 678 H CA 1.527 57.552 56.048 -0.038 0.000 1.224 678 H CB -0.288 29.458 29.762 -0.027 0.000 1.359 678 H HN 0.579 nan 8.280 nan 0.000 0.589 679 S N 0.762 116.417 115.700 -0.075 0.000 2.470 679 S HA -0.016 4.471 4.470 0.029 0.000 0.225 679 S C 1.956 176.537 174.600 -0.032 0.000 1.006 679 S CA 0.143 58.273 58.200 -0.116 0.000 0.934 679 S CB -0.201 62.774 63.200 -0.374 0.000 0.778 679 S HN 0.558 nan 8.310 nan 0.000 0.517 680 I N -1.852 118.685 120.570 -0.056 0.000 3.684 680 I HA 0.311 4.499 4.170 0.029 0.000 0.304 680 I C 0.235 176.448 176.117 0.159 0.000 1.278 680 I CA 0.115 61.493 61.300 0.130 0.000 1.272 680 I CB -0.096 37.948 38.000 0.074 0.000 1.029 680 I HN 0.123 nan 8.210 nan 0.000 0.458 681 M N 2.807 122.479 119.600 0.120 0.000 3.652 681 M HA 0.357 4.854 4.480 0.029 0.000 0.208 681 M C -0.161 176.207 176.300 0.113 0.000 1.307 681 M CA 0.256 55.639 55.300 0.137 0.000 1.524 681 M CB -1.049 31.635 32.600 0.140 0.000 1.067 681 M HN 0.291 nan 8.290 nan 0.000 0.590 682 E N 0.335 120.590 120.200 0.092 0.000 2.373 682 E HA 0.105 4.472 4.350 0.029 0.000 0.263 682 E C -0.388 176.208 176.600 -0.008 0.000 1.073 682 E CA -0.128 56.261 56.400 -0.018 0.000 0.894 682 E CB 0.856 30.442 29.700 -0.190 0.000 1.008 682 E HN 0.264 nan 8.360 nan 0.000 0.420 683 H N 1.692 120.654 119.070 -0.180 0.000 2.504 683 H HA 0.238 4.811 4.556 0.029 0.000 0.322 683 H C -1.090 173.974 175.328 -0.438 0.000 1.055 683 H CA -0.552 55.380 56.048 -0.194 0.000 1.231 683 H CB 0.186 29.841 29.762 -0.179 0.000 1.417 683 H HN 0.418 nan 8.280 nan 0.000 0.472 684 H N 2.942 121.633 119.070 -0.632 0.000 2.508 684 H HA 0.306 4.878 4.556 0.028 0.000 0.358 684 H C -0.035 174.656 175.328 -1.062 0.000 1.212 684 H CA -0.175 55.516 56.048 -0.596 0.000 1.356 684 H CB 0.650 30.325 29.762 -0.145 0.000 1.525 684 H HN 0.643 nan 8.280 nan 0.000 0.578 685 H N 2.722 121.664 119.070 -0.213 0.000 2.800 685 H HA 0.036 4.611 4.556 0.032 0.000 0.322 685 H C -0.066 175.179 175.328 -0.139 0.000 0.979 685 H CA -0.415 55.444 56.048 -0.314 0.000 1.277 685 H CB 0.739 30.340 29.762 -0.269 0.000 1.484 685 H HN 0.675 nan 8.280 nan 0.000 0.512 686 F N 0.214 120.219 119.950 0.093 0.000 2.780 686 F HA 0.094 4.636 4.527 0.024 0.000 0.299 686 F C 1.196 177.046 175.800 0.083 0.000 1.146 686 F CA -0.283 57.769 58.000 0.087 0.000 1.428 686 F CB -0.183 38.857 39.000 0.065 0.000 1.115 686 F HN 0.203 nan 8.300 nan 0.000 0.583 687 D N 1.216 121.697 120.400 0.135 0.000 2.106 687 D HA -0.264 4.393 4.640 0.029 0.000 0.191 687 D C 2.171 178.562 176.300 0.152 0.000 0.997 687 D CA 1.997 56.108 54.000 0.185 0.000 0.834 687 D CB -0.556 40.257 40.800 0.021 0.000 0.956 687 D HN 0.545 nan 8.370 nan 0.000 0.448 688 Q N -0.112 119.738 119.800 0.083 0.000 2.170 688 Q HA -0.156 4.202 4.340 0.029 0.000 0.203 688 Q C 2.312 178.370 176.000 0.098 0.000 0.976 688 Q CA 1.353 57.187 55.803 0.053 0.000 0.858 688 Q CB -0.245 28.483 28.738 -0.016 0.000 0.907 688 Q HN 0.379 nan 8.270 nan 0.000 0.433 689 C N 0.036 119.427 119.300 0.151 0.000 2.413 689 C HA -0.150 4.327 4.460 0.029 0.000 0.277 689 C C 2.400 177.522 174.990 0.220 0.000 1.228 689 C CA 0.976 60.115 59.018 0.202 0.000 1.731 689 C CB -1.133 26.753 27.740 0.243 0.000 2.042 689 C HN 0.652 nan 8.230 nan 0.000 0.468 690 L N 0.166 121.510 121.223 0.202 0.000 2.093 690 L HA -0.132 4.225 4.340 0.029 0.000 0.208 690 L C 2.949 179.915 176.870 0.161 0.000 1.085 690 L CA 1.319 56.258 54.840 0.166 0.000 0.755 690 L CB -0.811 41.339 42.059 0.150 0.000 0.904 690 L HN 0.348 nan 8.230 nan 0.000 0.435 691 M N -0.019 119.666 119.600 0.142 0.000 2.065 691 M HA -0.216 4.281 4.480 0.029 0.000 0.259 691 M C 2.406 178.781 176.300 0.124 0.000 1.069 691 M CA 1.973 57.340 55.300 0.112 0.000 1.110 691 M CB -0.831 31.815 32.600 0.076 0.000 1.328 691 M HN 0.220 nan 8.290 nan 0.000 0.405 692 I N -0.237 120.416 120.570 0.139 0.000 2.226 692 I HA -0.309 3.879 4.170 0.029 0.000 0.245 692 I C 2.396 178.694 176.117 0.303 0.000 1.100 692 I CA 1.013 62.413 61.300 0.166 0.000 1.374 692 I CB -0.433 37.629 38.000 0.104 0.000 1.057 692 I HN 0.243 nan 8.210 nan 0.000 0.413 693 L N 0.528 121.959 121.223 0.347 0.000 2.131 693 L HA -0.218 4.140 4.340 0.029 0.000 0.210 693 L C 2.192 179.170 176.870 0.180 0.000 1.092 693 L CA 1.243 56.256 54.840 0.288 0.000 0.759 693 L CB -0.456 41.716 42.059 0.189 0.000 0.903 693 L HN 0.395 nan 8.230 nan 0.000 0.435 694 N N -0.206 118.595 118.700 0.169 0.000 2.280 694 N HA -0.033 4.724 4.740 0.029 0.000 0.192 694 N C 0.402 175.969 175.510 0.095 0.000 1.109 694 N CA 0.162 53.290 53.050 0.129 0.000 0.855 694 N CB 0.395 38.964 38.487 0.137 0.000 0.974 694 N HN 0.201 nan 8.380 nan 0.000 0.482 695 S N 1.903 117.668 115.700 0.108 0.000 2.562 695 S HA 0.259 4.746 4.470 0.029 0.000 0.281 695 S C -2.475 172.164 174.600 0.064 0.000 1.333 695 S CA -1.146 57.100 58.200 0.078 0.000 1.052 695 S CB 0.895 64.140 63.200 0.075 0.000 0.884 695 S HN 0.115 nan 8.310 nan 0.000 0.506 696 P HA 0.167 nan 4.420 nan 0.000 0.262 696 P C 1.117 178.437 177.300 0.032 0.000 1.182 696 P CA 1.216 64.335 63.100 0.031 0.000 0.761 696 P CB 0.171 31.885 31.700 0.022 0.000 0.795 697 G N 3.733 112.551 108.800 0.029 0.000 2.217 697 G HA2 -0.226 3.752 3.960 0.029 0.000 0.246 697 G HA3 -0.226 3.752 3.960 0.029 0.000 0.246 697 G C 0.708 175.635 174.900 0.045 0.000 0.990 697 G CA -0.126 44.990 45.100 0.027 0.000 0.627 697 G HN 0.561 nan 8.290 nan 0.000 0.522 698 N N 0.473 119.221 118.700 0.080 0.000 2.177 698 N HA 0.116 4.873 4.740 0.029 0.000 0.218 698 N C 0.376 175.953 175.510 0.112 0.000 1.182 698 N CA -0.008 53.136 53.050 0.156 0.000 0.882 698 N CB 0.461 39.109 38.487 0.267 0.000 1.052 698 N HN 0.594 nan 8.380 nan 0.000 0.519 699 Q N 1.530 121.356 119.800 0.043 0.000 2.613 699 Q HA 0.145 4.503 4.340 0.029 0.000 0.228 699 Q C 1.458 177.420 176.000 -0.063 0.000 1.318 699 Q CA -0.017 55.784 55.803 -0.004 0.000 0.907 699 Q CB -0.201 28.538 28.738 0.002 0.000 1.593 699 Q HN 0.493 nan 8.270 nan 0.000 0.559 700 I N -1.892 118.574 120.570 -0.175 0.000 3.291 700 I HA -0.093 4.094 4.170 0.029 0.000 0.279 700 I C 0.777 176.803 176.117 -0.151 0.000 1.294 700 I CA 0.734 61.902 61.300 -0.220 0.000 1.428 700 I CB 0.018 37.739 38.000 -0.465 0.000 1.070 700 I HN 0.401 nan 8.210 nan 0.000 0.478 701 L N 1.230 122.396 121.223 -0.094 0.000 2.700 701 L HA 0.179 4.536 4.340 0.029 0.000 0.234 701 L C 2.301 179.188 176.870 0.028 0.000 1.156 701 L CA 0.274 55.108 54.840 -0.010 0.000 0.946 701 L CB -0.074 42.050 42.059 0.108 0.000 1.216 701 L HN 0.343 nan 8.230 nan 0.000 0.493 702 S N -0.240 115.453 115.700 -0.012 0.000 2.419 702 S HA -0.130 4.357 4.470 0.029 0.000 0.233 702 S C 1.876 176.476 174.600 0.000 0.000 1.016 702 S CA 1.160 59.342 58.200 -0.030 0.000 0.974 702 S CB -0.509 62.675 63.200 -0.027 0.000 0.786 702 S HN 0.454 nan 8.310 nan 0.000 0.492 703 G N 0.572 109.400 108.800 0.047 0.000 2.813 703 G HA2 0.321 4.298 3.960 0.029 0.000 0.209 703 G HA3 0.321 4.298 3.960 0.029 0.000 0.209 703 G C 0.203 175.178 174.900 0.124 0.000 1.150 703 G CA -0.210 44.940 45.100 0.083 0.000 0.785 703 G HN 0.387 nan 8.290 nan 0.000 0.535 704 L N 1.832 123.131 121.223 0.127 0.000 2.371 704 L HA 0.343 4.700 4.340 0.029 0.000 0.272 704 L C 1.187 178.119 176.870 0.104 0.000 1.124 704 L CA -0.378 54.559 54.840 0.162 0.000 0.816 704 L CB 1.499 43.657 42.059 0.165 0.000 1.129 704 L HN 0.145 nan 8.230 nan 0.000 0.448 705 S N 1.944 117.710 115.700 0.110 0.000 2.596 705 S HA 0.082 4.569 4.470 0.029 0.000 0.260 705 S C 1.302 175.951 174.600 0.082 0.000 1.336 705 S CA -0.358 57.885 58.200 0.072 0.000 0.993 705 S CB 0.302 63.543 63.200 0.069 0.000 0.923 705 S HN 0.541 nan 8.310 nan 0.000 0.567 706 I N 0.948 121.549 120.570 0.052 0.000 2.194 706 I HA -0.151 4.037 4.170 0.029 0.000 0.246 706 I C 2.319 178.505 176.117 0.116 0.000 1.093 706 I CA 1.797 63.135 61.300 0.064 0.000 1.355 706 I CB -0.588 37.432 38.000 0.033 0.000 1.046 706 I HN 0.713 nan 8.210 nan 0.000 0.413 707 E N 0.339 120.590 120.200 0.086 0.000 2.072 707 E HA -0.178 4.189 4.350 0.029 0.000 0.190 707 E C 2.166 178.814 176.600 0.079 0.000 0.982 707 E CA 1.128 57.573 56.400 0.074 0.000 0.803 707 E CB -0.273 29.459 29.700 0.052 0.000 0.755 707 E HN 0.623 nan 8.360 nan 0.000 0.453 708 E N -0.032 120.226 120.200 0.096 0.000 2.085 708 E HA -0.214 4.153 4.350 0.029 0.000 0.194 708 E C 1.985 178.628 176.600 0.071 0.000 0.994 708 E CA 1.045 57.500 56.400 0.092 0.000 0.801 708 E CB -0.267 29.517 29.700 0.141 0.000 0.743 708 E HN 0.245 nan 8.360 nan 0.000 0.453 709 Y N 1.836 122.126 120.300 -0.018 0.000 2.145 709 Y HA -0.230 4.339 4.550 0.032 0.000 0.286 709 Y C 2.328 178.203 175.900 -0.043 0.000 1.145 709 Y CA 1.892 59.967 58.100 -0.042 0.000 1.148 709 Y CB 0.015 38.458 38.460 -0.029 0.000 0.981 709 Y HN -0.193 nan 8.280 nan 0.000 0.507 710 K N -0.879 119.557 120.400 0.060 0.000 2.097 710 K HA -0.154 4.184 4.320 0.029 0.000 0.206 710 K C 1.880 178.417 176.600 -0.104 0.000 1.049 710 K CA 1.892 58.159 56.287 -0.034 0.000 0.933 710 K CB -0.229 32.301 32.500 0.050 0.000 0.717 710 K HN 0.318 nan 8.250 nan 0.000 0.442 711 T N 0.233 114.747 114.554 -0.067 0.000 2.737 711 T HA -0.088 4.280 4.350 0.029 0.000 0.265 711 T C 1.726 176.354 174.700 -0.121 0.000 1.038 711 T CA 1.763 63.821 62.100 -0.070 0.000 1.144 711 T CB -0.325 68.527 68.868 -0.027 0.000 0.866 711 T HN 0.342 nan 8.240 nan 0.000 0.434 712 T N 2.783 117.241 114.554 -0.161 0.000 2.684 712 T HA 0.008 4.376 4.350 0.029 0.000 0.267 712 T C 1.970 176.519 174.700 -0.251 0.000 1.036 712 T CA 0.919 62.896 62.100 -0.206 0.000 1.148 712 T CB -0.480 68.239 68.868 -0.249 0.000 0.863 712 T HN 0.242 nan 8.240 nan 0.000 0.436 713 L N 0.714 121.725 121.223 -0.354 0.000 2.083 713 L HA -0.108 4.249 4.340 0.029 0.000 0.209 713 L C 2.699 179.405 176.870 -0.275 0.000 1.083 713 L CA 1.399 56.027 54.840 -0.353 0.000 0.752 713 L CB -0.560 41.230 42.059 -0.450 0.000 0.899 713 L HN 0.285 nan 8.230 nan 0.000 0.433 714 K N 1.037 121.307 120.400 -0.217 0.000 2.057 714 K HA -0.165 4.173 4.320 0.029 0.000 0.207 714 K C 2.066 178.570 176.600 -0.159 0.000 1.049 714 K CA 1.314 57.495 56.287 -0.176 0.000 0.931 714 K CB -0.024 32.407 32.500 -0.114 0.000 0.714 714 K HN 0.221 nan 8.250 nan 0.000 0.440 715 I N 0.976 121.464 120.570 -0.137 0.000 2.252 715 I HA -0.255 3.932 4.170 0.029 0.000 0.245 715 I C 2.254 178.299 176.117 -0.120 0.000 1.102 715 I CA 0.963 62.197 61.300 -0.110 0.000 1.385 715 I CB -0.226 37.719 38.000 -0.092 0.000 1.064 715 I HN 0.173 nan 8.210 nan 0.000 0.414 716 I N 1.033 121.518 120.570 -0.141 0.000 2.163 716 I HA -0.332 3.855 4.170 0.029 0.000 0.243 716 I C 2.526 178.570 176.117 -0.122 0.000 1.085 716 I CA 1.672 62.905 61.300 -0.111 0.000 1.347 716 I CB -0.429 37.504 38.000 -0.112 0.000 1.044 716 I HN 0.216 nan 8.210 nan 0.000 0.408 717 K N 0.441 120.689 120.400 -0.254 0.000 2.057 717 K HA -0.223 4.115 4.320 0.029 0.000 0.207 717 K C 2.148 178.684 176.600 -0.107 0.000 1.049 717 K CA 1.435 57.487 56.287 -0.392 0.000 0.931 717 K CB -0.236 31.812 32.500 -0.753 0.000 0.714 717 K HN 0.426 nan 8.250 nan 0.000 0.440 718 Q N 0.198 119.940 119.800 -0.098 0.000 2.119 718 Q HA -0.110 4.248 4.340 0.029 0.000 0.201 718 Q C 2.226 178.207 176.000 -0.033 0.000 0.972 718 Q CA 1.333 57.113 55.803 -0.037 0.000 0.847 718 Q CB -0.161 28.547 28.738 -0.050 0.000 0.903 718 Q HN 0.354 nan 8.270 nan 0.000 0.433 719 A N 0.944 123.728 122.820 -0.059 0.000 1.873 719 A HA -0.164 4.173 4.320 0.029 0.000 0.215 719 A C 2.035 179.576 177.584 -0.072 0.000 1.186 719 A CA 1.086 53.074 52.037 -0.082 0.000 0.616 719 A CB -0.572 18.374 19.000 -0.089 0.000 0.823 719 A HN 0.282 nan 8.150 nan 0.000 0.442 720 I N -0.413 120.160 120.570 0.004 0.000 2.179 720 I HA -0.245 3.942 4.170 0.029 0.000 0.242 720 I C 2.303 178.437 176.117 0.028 0.000 1.088 720 I CA 1.155 62.486 61.300 0.052 0.000 1.357 720 I CB -0.321 37.805 38.000 0.210 0.000 1.051 720 I HN 0.271 nan 8.210 nan 0.000 0.409 721 L N 0.516 121.811 121.223 0.120 0.000 2.191 721 L HA -0.181 4.176 4.340 0.029 0.000 0.212 721 L C 2.702 179.612 176.870 0.066 0.000 1.103 721 L CA 0.995 55.920 54.840 0.142 0.000 0.769 721 L CB -0.618 41.564 42.059 0.205 0.000 0.908 721 L HN 0.245 nan 8.230 nan 0.000 0.438 722 A N -0.106 122.712 122.820 -0.004 0.000 2.067 722 A HA -0.172 4.166 4.320 0.029 0.000 0.219 722 A C 2.329 179.878 177.584 -0.058 0.000 1.158 722 A CA 1.795 53.814 52.037 -0.030 0.000 0.661 722 A CB -0.791 18.160 19.000 -0.082 0.000 0.801 722 A HN 0.515 nan 8.150 nan 0.000 0.452 723 T N -2.232 112.224 114.554 -0.165 0.000 3.113 723 T HA 0.002 4.369 4.350 0.029 0.000 0.263 723 T C -0.098 174.588 174.700 -0.023 0.000 1.143 723 T CA 0.440 62.392 62.100 -0.246 0.000 1.090 723 T CB -0.496 68.019 68.868 -0.589 0.000 0.922 723 T HN 0.250 nan 8.240 nan 0.000 0.521 724 D N 1.213 121.693 120.400 0.133 0.000 2.358 724 D HA 0.256 4.913 4.640 0.029 0.000 0.258 724 D C 1.182 177.621 176.300 0.231 0.000 1.223 724 D CA -0.216 53.968 54.000 0.306 0.000 0.886 724 D CB 0.975 41.943 40.800 0.280 0.000 1.120 724 D HN 0.179 nan 8.370 nan 0.000 0.482 725 L N 2.175 123.552 121.223 0.257 0.000 2.191 725 L HA -0.218 4.139 4.340 0.029 0.000 0.212 725 L C 2.264 179.279 176.870 0.242 0.000 1.103 725 L CA 1.008 56.011 54.840 0.272 0.000 0.769 725 L CB -0.135 42.093 42.059 0.280 0.000 0.908 725 L HN 0.458 nan 8.230 nan 0.000 0.438 726 A N -0.117 122.811 122.820 0.180 0.000 1.933 726 A HA -0.175 4.163 4.320 0.029 0.000 0.218 726 A C 2.215 179.853 177.584 0.090 0.000 1.175 726 A CA 1.365 53.475 52.037 0.122 0.000 0.628 726 A CB -0.548 18.512 19.000 0.099 0.000 0.814 726 A HN 0.383 nan 8.150 nan 0.000 0.444 727 L N -1.967 119.322 121.223 0.110 0.000 2.156 727 L HA -0.143 4.215 4.340 0.029 0.000 0.208 727 L C 2.585 179.491 176.870 0.060 0.000 1.095 727 L CA 1.498 56.383 54.840 0.075 0.000 0.770 727 L CB -0.545 41.566 42.059 0.086 0.000 0.914 727 L HN 0.657 nan 8.230 nan 0.000 0.439 728 Y N 0.905 121.199 120.300 -0.009 0.000 2.163 728 Y HA -0.200 4.372 4.550 0.037 0.000 0.288 728 Y C 2.320 178.185 175.900 -0.058 0.000 1.136 728 Y CA 1.338 59.407 58.100 -0.051 0.000 1.147 728 Y CB -0.269 38.172 38.460 -0.031 0.000 0.987 728 Y HN -0.004 nan 8.280 nan 0.000 0.509 729 I N 0.563 120.983 120.570 -0.250 0.000 2.361 729 I HA -0.272 3.915 4.170 0.029 0.000 0.251 729 I C 2.503 178.478 176.117 -0.237 0.000 1.133 729 I CA 1.680 62.790 61.300 -0.317 0.000 1.413 729 I CB -0.392 37.572 38.000 -0.060 0.000 1.073 729 I HN 0.224 nan 8.210 nan 0.000 0.424 730 K N 1.278 121.595 120.400 -0.138 0.000 2.155 730 K HA -0.073 4.264 4.320 0.029 0.000 0.203 730 K C 1.935 178.464 176.600 -0.118 0.000 1.052 730 K CA 1.105 57.336 56.287 -0.093 0.000 0.948 730 K CB 0.167 32.645 32.500 -0.036 0.000 0.728 730 K HN 0.240 nan 8.250 nan 0.000 0.448 731 R N -0.297 120.107 120.500 -0.160 0.000 2.365 731 R HA 0.100 4.458 4.340 0.029 0.000 0.223 731 R C 1.928 178.082 176.300 -0.244 0.000 0.899 731 R CA 0.035 56.049 56.100 -0.143 0.000 1.059 731 R CB 0.321 30.570 30.300 -0.084 0.000 1.086 731 R HN 0.202 nan 8.270 nan 0.000 0.522 732 R N 0.482 120.707 120.500 -0.460 0.000 2.148 732 R HA 0.010 4.368 4.340 0.029 0.000 0.227 732 R C 1.889 177.728 176.300 -0.768 0.000 1.103 732 R CA 1.527 57.181 56.100 -0.743 0.000 0.983 732 R CB -0.599 28.987 30.300 -1.190 0.000 0.874 732 R HN 0.108 nan 8.270 nan 0.000 0.451 733 G N 1.431 109.984 108.800 -0.411 0.000 2.446 733 G HA2 -0.344 3.633 3.960 0.029 0.000 0.217 733 G HA3 -0.344 3.633 3.960 0.029 0.000 0.217 733 G C 1.331 176.175 174.900 -0.095 0.000 1.168 733 G CA 0.895 45.880 45.100 -0.191 0.000 0.771 733 G HN 0.535 nan 8.290 nan 0.000 0.551 734 E N -0.555 119.609 120.200 -0.060 0.000 2.058 734 E HA -0.178 4.189 4.350 0.029 0.000 0.194 734 E C 2.130 178.782 176.600 0.087 0.000 0.997 734 E CA 0.947 57.371 56.400 0.040 0.000 0.801 734 E CB -0.278 29.476 29.700 0.089 0.000 0.746 734 E HN 0.351 nan 8.360 nan 0.000 0.450 735 F N 0.764 120.628 119.950 -0.143 0.000 2.069 735 F HA -0.201 4.339 4.527 0.021 0.000 0.298 735 F C 1.863 177.669 175.800 0.009 0.000 1.113 735 F CA 1.644 59.576 58.000 -0.113 0.000 1.214 735 F CB -0.724 38.140 39.000 -0.227 0.000 0.978 735 F HN 0.050 nan 8.300 nan 0.000 0.474 736 F N 0.197 120.062 119.950 -0.141 0.000 2.171 736 F HA -0.198 4.359 4.527 0.050 0.000 0.300 736 F C 2.455 178.125 175.800 -0.215 0.000 1.090 736 F CA 0.651 58.496 58.000 -0.259 0.000 1.293 736 F CB -0.387 38.546 39.000 -0.113 0.000 1.013 736 F HN -0.018 nan 8.300 nan 0.000 0.486 737 E N 0.769 121.011 120.200 0.070 0.000 2.072 737 E HA -0.145 4.222 4.350 0.029 0.000 0.191 737 E C 2.381 178.977 176.600 -0.008 0.000 0.985 737 E CA 0.771 57.184 56.400 0.023 0.000 0.801 737 E CB -0.608 29.113 29.700 0.036 0.000 0.750 737 E HN 0.446 nan 8.360 nan 0.000 0.452 738 L N 0.582 121.813 121.223 0.012 0.000 2.012 738 L HA -0.208 4.150 4.340 0.029 0.000 0.210 738 L C 2.577 179.438 176.870 -0.014 0.000 1.073 738 L CA 1.106 55.979 54.840 0.055 0.000 0.748 738 L CB -0.455 41.719 42.059 0.192 0.000 0.891 738 L HN 0.110 nan 8.230 nan 0.000 0.431 739 I N -0.684 119.779 120.570 -0.178 0.000 2.179 739 I HA -0.320 3.868 4.170 0.029 0.000 0.242 739 I C 2.842 178.818 176.117 -0.236 0.000 1.088 739 I CA 1.246 62.383 61.300 -0.271 0.000 1.357 739 I CB -0.375 37.317 38.000 -0.513 0.000 1.051 739 I HN 0.257 nan 8.210 nan 0.000 0.409 740 R N 1.674 122.052 120.500 -0.204 0.000 2.105 740 R HA -0.177 4.180 4.340 0.029 0.000 0.239 740 R C 1.620 177.858 176.300 -0.103 0.000 1.135 740 R CA 1.537 57.535 56.100 -0.169 0.000 0.967 740 R CB 0.013 30.247 30.300 -0.109 0.000 0.861 740 R HN 0.305 nan 8.270 nan 0.000 0.442 741 K N 0.121 120.484 120.400 -0.061 0.000 2.437 741 K HA 0.121 4.459 4.320 0.029 0.000 0.198 741 K C -0.319 176.270 176.600 -0.018 0.000 1.024 741 K CA 0.175 56.444 56.287 -0.030 0.000 1.148 741 K CB 0.062 32.557 32.500 -0.009 0.000 0.860 741 K HN 0.335 nan 8.250 nan 0.000 0.515 742 N N 1.621 120.304 118.700 -0.028 0.000 2.727 742 N HA -0.240 4.518 4.740 0.029 0.000 0.249 742 N C -0.123 175.404 175.510 0.027 0.000 1.048 742 N CA 0.237 53.286 53.050 -0.000 0.000 0.714 742 N CB -0.596 37.888 38.487 -0.005 0.000 0.959 742 N HN 0.381 nan 8.380 nan 0.000 0.544 743 Q N -0.653 119.178 119.800 0.051 0.000 2.189 743 Q HA 0.153 4.510 4.340 0.029 0.000 0.223 743 Q C -0.203 175.862 176.000 0.108 0.000 0.828 743 Q CA -0.396 55.443 55.803 0.060 0.000 0.967 743 Q CB 0.501 29.271 28.738 0.054 0.000 1.139 743 Q HN 0.376 nan 8.270 nan 0.000 0.497 744 F N 2.819 122.753 119.950 -0.027 0.000 2.578 744 F HA 0.065 4.604 4.527 0.019 0.000 0.381 744 F C 0.020 175.814 175.800 -0.011 0.000 1.069 744 F CA 0.114 58.107 58.000 -0.011 0.000 1.231 744 F CB 0.219 39.196 39.000 -0.039 0.000 1.086 744 F HN -0.056 nan 8.300 nan 0.000 0.564 745 N N 6.899 125.250 118.700 -0.582 0.000 2.577 745 N HA 0.184 4.942 4.740 0.029 0.000 0.275 745 N C 0.266 175.420 175.510 -0.593 0.000 1.091 745 N CA -0.543 52.223 53.050 -0.472 0.000 0.843 745 N CB 0.796 39.164 38.487 -0.197 0.000 1.295 745 N HN 0.761 nan 8.380 nan 0.000 0.530 746 L N 1.986 122.818 121.223 -0.652 0.000 2.456 746 L HA -0.032 4.325 4.340 0.029 0.000 0.224 746 L C 1.801 178.543 176.870 -0.214 0.000 1.148 746 L CA 0.655 55.225 54.840 -0.451 0.000 0.825 746 L CB -0.047 41.788 42.059 -0.374 0.000 0.937 746 L HN 0.594 nan 8.230 nan 0.000 0.450 747 E N -0.371 119.722 120.200 -0.177 0.000 2.208 747 E HA -0.116 4.252 4.350 0.029 0.000 0.193 747 E C 0.678 177.237 176.600 -0.068 0.000 0.988 747 E CA 0.374 56.716 56.400 -0.096 0.000 0.828 747 E CB -0.227 29.426 29.700 -0.079 0.000 0.763 747 E HN 0.382 nan 8.360 nan 0.000 0.478 748 D N 1.268 121.618 120.400 -0.082 0.000 2.358 748 D HA 0.006 4.664 4.640 0.029 0.000 0.258 748 D C -1.787 174.513 176.300 -0.001 0.000 1.223 748 D CA -1.909 52.075 54.000 -0.026 0.000 0.886 748 D CB 1.706 42.500 40.800 -0.011 0.000 1.120 748 D HN -0.202 nan 8.370 nan 0.000 0.482 749 P HA -0.204 nan 4.420 nan 0.000 0.216 749 P C 1.116 178.457 177.300 0.069 0.000 1.157 749 P CA 1.457 64.582 63.100 0.041 0.000 0.880 749 P CB 0.017 31.745 31.700 0.046 0.000 0.791 750 H N -0.399 118.683 119.070 0.019 0.000 2.387 750 H HA -0.104 4.451 4.556 -0.002 0.000 0.299 750 H C 1.930 177.299 175.328 0.069 0.000 1.090 750 H CA 1.807 57.876 56.048 0.036 0.000 1.332 750 H CB -0.514 29.268 29.762 0.033 0.000 1.386 750 H HN 0.156 nan 8.280 nan 0.000 0.516 751 Q N -0.526 119.242 119.800 -0.054 0.000 2.172 751 Q HA -0.117 4.241 4.340 0.029 0.000 0.200 751 Q C 2.143 178.175 176.000 0.054 0.000 0.964 751 Q CA 1.254 57.044 55.803 -0.021 0.000 0.855 751 Q CB 0.077 28.813 28.738 -0.003 0.000 0.918 751 Q HN 0.263 nan 8.270 nan 0.000 0.444 752 K N 1.784 122.191 120.400 0.012 0.000 2.026 752 K HA -0.217 4.121 4.320 0.029 0.000 0.208 752 K C 1.719 178.383 176.600 0.105 0.000 1.048 752 K CA 1.815 58.152 56.287 0.083 0.000 0.929 752 K CB -0.188 32.333 32.500 0.036 0.000 0.713 752 K HN 0.192 nan 8.250 nan 0.000 0.439 753 E N -0.214 119.992 120.200 0.010 0.000 2.110 753 E HA -0.200 4.168 4.350 0.029 0.000 0.193 753 E C 1.926 178.486 176.600 -0.068 0.000 0.988 753 E CA 1.212 57.595 56.400 -0.028 0.000 0.804 753 E CB -0.199 29.480 29.700 -0.035 0.000 0.745 753 E HN 0.291 nan 8.360 nan 0.000 0.458 754 L N 0.417 121.571 121.223 -0.115 0.000 2.046 754 L HA -0.105 4.252 4.340 0.029 0.000 0.208 754 L C 2.117 178.899 176.870 -0.146 0.000 1.077 754 L CA 1.688 56.443 54.840 -0.143 0.000 0.747 754 L CB -0.816 41.157 42.059 -0.144 0.000 0.896 754 L HN 0.263 nan 8.230 nan 0.000 0.432 755 F N -0.222 119.648 119.950 -0.134 0.000 2.134 755 F HA -0.193 4.348 4.527 0.023 0.000 0.299 755 F C 2.063 177.757 175.800 -0.177 0.000 1.097 755 F CA 1.707 59.604 58.000 -0.171 0.000 1.264 755 F CB -0.456 38.677 39.000 0.223 0.000 1.001 755 F HN 0.058 nan 8.300 nan 0.000 0.479 756 L N -0.117 120.976 121.223 -0.215 0.000 2.079 756 L HA -0.214 4.143 4.340 0.029 0.000 0.210 756 L C 2.753 179.438 176.870 -0.309 0.000 1.081 756 L CA 1.197 55.858 54.840 -0.297 0.000 0.752 756 L CB -1.281 40.707 42.059 -0.118 0.000 0.896 756 L HN 0.266 nan 8.230 nan 0.000 0.433 757 A N -0.427 122.243 122.820 -0.250 0.000 1.897 757 A HA -0.157 4.180 4.320 0.029 0.000 0.215 757 A C 2.313 179.740 177.584 -0.262 0.000 1.181 757 A CA 1.226 53.138 52.037 -0.208 0.000 0.620 757 A CB -0.287 18.629 19.000 -0.140 0.000 0.821 757 A HN 0.238 nan 8.150 nan 0.000 0.443 758 M N -0.984 118.386 119.600 -0.382 0.000 2.175 758 M HA -0.069 4.428 4.480 0.029 0.000 0.264 758 M C 2.125 178.181 176.300 -0.407 0.000 1.063 758 M CA 1.119 56.174 55.300 -0.409 0.000 1.119 758 M CB -1.270 30.857 32.600 -0.788 0.000 1.377 758 M HN 0.446 nan 8.290 nan 0.000 0.415 759 L N 0.425 121.318 121.223 -0.549 0.000 2.093 759 L HA -0.115 4.242 4.340 0.029 0.000 0.208 759 L C 2.261 178.944 176.870 -0.311 0.000 1.085 759 L CA 1.570 56.122 54.840 -0.480 0.000 0.755 759 L CB -0.547 41.093 42.059 -0.698 0.000 0.904 759 L HN 0.153 nan 8.230 nan 0.000 0.435 760 M N -1.087 118.331 119.600 -0.303 0.000 2.117 760 M HA -0.175 4.323 4.480 0.029 0.000 0.262 760 M C 2.197 178.349 176.300 -0.247 0.000 1.065 760 M CA 2.021 57.163 55.300 -0.263 0.000 1.114 760 M CB -1.592 30.856 32.600 -0.253 0.000 1.361 760 M HN 0.264 nan 8.290 nan 0.000 0.408 761 T N 1.077 115.476 114.554 -0.258 0.000 2.746 761 T HA -0.082 4.286 4.350 0.029 0.000 0.267 761 T C 1.873 176.421 174.700 -0.254 0.000 1.039 761 T CA 1.681 63.608 62.100 -0.288 0.000 1.142 761 T CB -0.357 68.215 68.868 -0.493 0.000 0.866 761 T HN 0.490 nan 8.240 nan 0.000 0.444 762 A N 0.528 123.194 122.820 -0.257 0.000 1.908 762 A HA -0.140 4.197 4.320 0.029 0.000 0.218 762 A C 2.684 180.308 177.584 0.067 0.000 1.181 762 A CA 1.640 53.584 52.037 -0.156 0.000 0.627 762 A CB -1.255 17.683 19.000 -0.103 0.000 0.818 762 A HN 0.648 nan 8.150 nan 0.000 0.445 763 C N -1.095 118.193 119.300 -0.020 0.000 2.457 763 C HA -0.022 4.456 4.460 0.029 0.000 0.278 763 C C 2.393 177.382 174.990 -0.002 0.000 1.309 763 C CA 1.047 60.060 59.018 -0.007 0.000 1.735 763 C CB -1.169 26.517 27.740 -0.089 0.000 1.992 763 C HN 0.782 nan 8.230 nan 0.000 0.493 764 D N 0.467 120.851 120.400 -0.026 0.000 2.219 764 D HA -0.058 4.599 4.640 0.029 0.000 0.205 764 D C 1.637 178.123 176.300 0.311 0.000 0.970 764 D CA 0.961 55.020 54.000 0.098 0.000 0.851 764 D CB -0.062 40.770 40.800 0.055 0.000 0.943 764 D HN 0.446 nan 8.370 nan 0.000 0.488 765 L N -0.086 121.279 121.223 0.236 0.000 2.640 765 L HA 0.151 4.509 4.340 0.029 0.000 0.230 765 L C 2.045 179.126 176.870 0.352 0.000 1.123 765 L CA 0.289 55.327 54.840 0.331 0.000 0.900 765 L CB -0.040 42.174 42.059 0.258 0.000 1.146 765 L HN 0.030 nan 8.230 nan 0.000 0.484 766 S N 0.796 116.669 115.700 0.288 0.000 2.441 766 S HA -0.265 4.222 4.470 0.029 0.000 0.242 766 S C 2.138 176.824 174.600 0.143 0.000 1.018 766 S CA 1.055 59.369 58.200 0.189 0.000 0.988 766 S CB -0.366 62.905 63.200 0.119 0.000 0.778 766 S HN 0.414 nan 8.310 nan 0.000 0.498 767 A N 1.451 124.400 122.820 0.214 0.000 2.024 767 A HA -0.009 4.328 4.320 0.029 0.000 0.220 767 A C 2.028 179.716 177.584 0.173 0.000 1.164 767 A CA 1.482 53.634 52.037 0.193 0.000 0.643 767 A CB -0.745 18.417 19.000 0.271 0.000 0.806 767 A HN 0.557 nan 8.150 nan 0.000 0.451 768 I N 0.403 121.103 120.570 0.216 0.000 3.176 768 I HA -0.108 4.079 4.170 0.029 0.000 0.275 768 I C 2.189 178.382 176.117 0.127 0.000 1.298 768 I CA 1.894 63.337 61.300 0.238 0.000 1.445 768 I CB -0.123 38.081 38.000 0.339 0.000 1.075 768 I HN 0.477 nan 8.210 nan 0.000 0.482 769 T N -3.311 111.244 114.554 0.001 0.000 3.040 769 T HA 0.159 4.527 4.350 0.029 0.000 0.250 769 T C 1.009 175.679 174.700 -0.049 0.000 1.058 769 T CA -0.404 61.617 62.100 -0.131 0.000 0.988 769 T CB -0.029 68.610 68.868 -0.382 0.000 0.993 769 T HN -0.089 nan 8.240 nan 0.000 0.519 770 K N 2.546 122.958 120.400 0.021 0.000 2.286 770 K HA 0.290 4.628 4.320 0.029 0.000 0.256 770 K C -2.626 174.009 176.600 0.058 0.000 0.999 770 K CA -2.214 54.092 56.287 0.033 0.000 0.908 770 K CB -0.272 32.246 32.500 0.030 0.000 0.981 770 K HN 0.146 nan 8.250 nan 0.000 0.500 771 P HA -0.119 nan 4.420 nan 0.000 0.265 771 P C 0.903 178.277 177.300 0.125 0.000 1.187 771 P CA 0.042 63.193 63.100 0.085 0.000 0.766 771 P CB 0.335 32.070 31.700 0.059 0.000 0.820 772 W N 5.898 127.175 121.300 -0.038 0.000 2.280 772 W HA -0.234 4.443 4.660 0.028 0.000 0.332 772 W C -1.346 175.143 176.519 -0.050 0.000 1.300 772 W CA 2.049 59.348 57.345 -0.075 0.000 1.274 772 W CB -2.009 27.380 29.460 -0.118 0.000 1.141 772 W HN 0.437 nan 8.180 nan 0.000 0.474 773 P HA -0.200 nan 4.420 nan 0.000 0.216 773 P C 1.682 178.883 177.300 -0.166 0.000 1.150 773 P CA 2.333 65.274 63.100 -0.266 0.000 0.837 773 P CB -0.358 31.311 31.700 -0.052 0.000 0.786 774 I N -0.874 119.688 120.570 -0.014 0.000 2.233 774 I HA -0.252 3.936 4.170 0.029 0.000 0.243 774 I C 2.608 178.770 176.117 0.075 0.000 1.093 774 I CA 1.352 62.742 61.300 0.149 0.000 1.380 774 I CB -0.712 37.315 38.000 0.045 0.000 1.067 774 I HN -0.040 nan 8.210 nan 0.000 0.413 775 Q N 1.477 121.258 119.800 -0.032 0.000 2.124 775 Q HA -0.291 4.067 4.340 0.029 0.000 0.202 775 Q C 2.055 177.991 176.000 -0.107 0.000 0.977 775 Q CA 1.925 57.726 55.803 -0.003 0.000 0.850 775 Q CB -0.476 28.310 28.738 0.080 0.000 0.901 775 Q HN 0.502 nan 8.270 nan 0.000 0.429 776 Q N -0.646 118.871 119.800 -0.472 0.000 2.084 776 Q HA -0.230 4.128 4.340 0.029 0.000 0.202 776 Q C 2.094 177.977 176.000 -0.196 0.000 0.978 776 Q CA 1.786 57.265 55.803 -0.541 0.000 0.844 776 Q CB -0.126 28.007 28.738 -1.009 0.000 0.898 776 Q HN 0.315 nan 8.270 nan 0.000 0.426 777 R N 1.079 121.488 120.500 -0.151 0.000 2.075 777 R HA -0.107 4.250 4.340 0.029 0.000 0.232 777 R C 2.119 178.417 176.300 -0.003 0.000 1.126 777 R CA 1.904 57.939 56.100 -0.108 0.000 0.963 777 R CB -0.769 29.389 30.300 -0.237 0.000 0.858 777 R HN 0.568 nan 8.270 nan 0.000 0.435 778 I N -1.648 118.991 120.570 0.115 0.000 2.493 778 I HA 0.023 4.211 4.170 0.029 0.000 0.254 778 I C 1.990 178.075 176.117 -0.054 0.000 1.160 778 I CA 1.430 62.805 61.300 0.124 0.000 1.445 778 I CB -0.813 37.321 38.000 0.223 0.000 1.086 778 I HN 0.146 nan 8.210 nan 0.000 0.433 779 A N 1.612 124.413 122.820 -0.031 0.000 1.969 779 A HA -0.141 4.196 4.320 0.029 0.000 0.218 779 A C 2.234 179.743 177.584 -0.124 0.000 1.169 779 A CA 1.376 53.363 52.037 -0.083 0.000 0.635 779 A CB -0.517 18.568 19.000 0.142 0.000 0.810 779 A HN 0.552 nan 8.150 nan 0.000 0.445 780 E N 0.005 120.169 120.200 -0.059 0.000 2.072 780 E HA -0.130 4.238 4.350 0.029 0.000 0.191 780 E C 1.886 178.421 176.600 -0.109 0.000 0.985 780 E CA 1.081 57.451 56.400 -0.051 0.000 0.801 780 E CB -0.296 29.385 29.700 -0.031 0.000 0.750 780 E HN 0.627 nan 8.360 nan 0.000 0.452 781 L N 0.621 121.775 121.223 -0.115 0.000 2.046 781 L HA -0.179 4.178 4.340 0.029 0.000 0.208 781 L C 2.497 179.189 176.870 -0.297 0.000 1.077 781 L CA 0.712 55.485 54.840 -0.112 0.000 0.747 781 L CB -0.491 41.592 42.059 0.039 0.000 0.896 781 L HN 0.054 nan 8.230 nan 0.000 0.432 782 V N 0.240 119.829 119.914 -0.541 0.000 2.295 782 V HA -0.308 3.829 4.120 0.029 0.000 0.246 782 V C 2.795 178.452 176.094 -0.728 0.000 1.049 782 V CA 1.925 63.707 62.300 -0.862 0.000 1.024 782 V CB -0.912 30.377 31.823 -0.890 0.000 0.648 782 V HN 0.488 nan 8.190 nan 0.000 0.447 783 A N -0.393 122.127 122.820 -0.500 0.000 1.902 783 A HA -0.236 4.101 4.320 0.029 0.000 0.217 783 A C 2.396 179.546 177.584 -0.723 0.000 1.181 783 A CA 2.544 54.193 52.037 -0.646 0.000 0.623 783 A CB -1.038 17.733 19.000 -0.381 0.000 0.818 783 A HN 0.506 nan 8.150 nan 0.000 0.443 784 T N -0.559 113.824 114.554 -0.285 0.000 2.720 784 T HA -0.169 4.199 4.350 0.029 0.000 0.268 784 T C 1.856 176.495 174.700 -0.102 0.000 1.037 784 T CA 1.631 63.698 62.100 -0.054 0.000 1.144 784 T CB -0.223 68.640 68.868 -0.009 0.000 0.864 784 T HN 0.725 nan 8.240 nan 0.000 0.444 785 E N -0.114 119.933 120.200 -0.254 0.000 2.077 785 E HA -0.133 4.235 4.350 0.029 0.000 0.193 785 E C 1.755 178.272 176.600 -0.139 0.000 0.989 785 E CA 1.075 57.346 56.400 -0.214 0.000 0.800 785 E CB -0.140 29.355 29.700 -0.340 0.000 0.746 785 E HN 0.435 nan 8.360 nan 0.000 0.452 786 F N -0.146 119.694 119.950 -0.184 0.000 2.146 786 F HA -0.100 4.444 4.527 0.028 0.000 0.298 786 F C 1.995 177.772 175.800 -0.040 0.000 1.096 786 F CA 0.741 58.641 58.000 -0.166 0.000 1.275 786 F CB -0.738 38.069 39.000 -0.321 0.000 1.008 786 F HN 0.098 nan 8.300 nan 0.000 0.480 787 F N 0.491 120.541 119.950 0.168 0.000 2.234 787 F HA -0.137 4.408 4.527 0.030 0.000 0.299 787 F C 2.147 177.992 175.800 0.076 0.000 1.087 787 F CA 0.737 58.795 58.000 0.096 0.000 1.340 787 F CB -1.262 37.772 39.000 0.056 0.000 1.031 787 F HN -0.024 nan 8.300 nan 0.000 0.500 788 D N -0.332 120.205 120.400 0.229 0.000 2.178 788 D HA -0.132 4.526 4.640 0.029 0.000 0.202 788 D C 2.235 178.619 176.300 0.140 0.000 0.974 788 D CA 0.893 54.984 54.000 0.151 0.000 0.841 788 D CB -0.317 40.547 40.800 0.105 0.000 0.953 788 D HN 0.367 nan 8.370 nan 0.000 0.478 789 Q N -0.004 119.893 119.800 0.163 0.000 2.083 789 Q HA -0.024 4.334 4.340 0.029 0.000 0.198 789 Q C 2.257 178.335 176.000 0.130 0.000 0.969 789 Q CA 1.141 57.031 55.803 0.145 0.000 0.838 789 Q CB -0.221 28.624 28.738 0.178 0.000 0.900 789 Q HN 0.261 nan 8.270 nan 0.000 0.436 790 G N 1.714 110.613 108.800 0.166 0.000 2.514 790 G HA2 -0.223 3.755 3.960 0.029 0.000 0.217 790 G HA3 -0.223 3.755 3.960 0.029 0.000 0.217 790 G C 0.587 175.547 174.900 0.100 0.000 1.198 790 G CA 0.856 46.040 45.100 0.140 0.000 0.780 790 G HN 0.280 nan 8.290 nan 0.000 0.565 810 K N 2.310 122.743 120.400 0.053 0.000 2.189 810 K HA -0.201 4.137 4.320 0.029 0.000 0.207 810 K C 1.426 178.090 176.600 0.107 0.000 1.046 810 K CA 2.288 58.652 56.287 0.127 0.000 0.928 810 K CB -0.223 32.327 32.500 0.084 0.000 0.720 810 K HN 0.308 nan 8.250 nan 0.000 0.458 811 N N 0.473 119.215 118.700 0.070 0.000 2.513 811 N HA -0.179 4.578 4.740 0.029 0.000 0.187 811 N C 0.732 176.286 175.510 0.074 0.000 1.056 811 N CA 1.039 54.132 53.050 0.071 0.000 0.907 811 N CB 0.017 38.533 38.487 0.048 0.000 0.954 811 N HN 0.212 nan 8.380 nan 0.000 0.445 812 K N 0.116 120.557 120.400 0.067 0.000 2.361 812 K HA 0.189 4.526 4.320 0.029 0.000 0.194 812 K C 1.818 178.433 176.600 0.025 0.000 1.032 812 K CA -0.368 55.947 56.287 0.047 0.000 1.048 812 K CB 0.253 32.774 32.500 0.034 0.000 0.842 812 K HN 0.119 nan 8.250 nan 0.000 0.526 813 I N 1.906 122.496 120.570 0.035 0.000 2.145 813 I HA -0.237 3.951 4.170 0.029 0.000 0.244 813 I C -0.756 175.253 176.117 -0.180 0.000 1.075 813 I CA 1.696 62.958 61.300 -0.064 0.000 1.332 813 I CB -2.258 35.735 38.000 -0.012 0.000 1.033 813 I HN -0.007 nan 8.210 nan 0.000 0.410 814 P HA -0.104 nan 4.420 nan 0.000 0.215 814 P C 2.052 179.369 177.300 0.028 0.000 1.157 814 P CA 1.791 64.974 63.100 0.138 0.000 0.874 814 P CB -0.011 31.899 31.700 0.351 0.000 0.790 815 S N -1.078 114.643 115.700 0.034 0.000 2.368 815 S HA -0.144 4.343 4.470 0.029 0.000 0.225 815 S C 1.907 176.493 174.600 -0.023 0.000 1.030 815 S CA 1.375 59.588 58.200 0.023 0.000 0.999 815 S CB -0.930 62.285 63.200 0.026 0.000 0.844 815 S HN 0.155 nan 8.310 nan 0.000 0.459 816 M N 0.880 120.438 119.600 -0.070 0.000 2.175 816 M HA -0.084 4.414 4.480 0.029 0.000 0.264 816 M C 2.335 178.569 176.300 -0.110 0.000 1.063 816 M CA 1.027 56.276 55.300 -0.084 0.000 1.119 816 M CB -0.502 32.032 32.600 -0.111 0.000 1.377 816 M HN 0.222 nan 8.290 nan 0.000 0.415 817 Q N 0.183 119.810 119.800 -0.287 0.000 2.084 817 Q HA -0.109 4.249 4.340 0.029 0.000 0.202 817 Q C 2.316 178.262 176.000 -0.091 0.000 0.978 817 Q CA 1.408 56.980 55.803 -0.385 0.000 0.844 817 Q CB -0.751 27.214 28.738 -1.288 0.000 0.898 817 Q HN 0.412 nan 8.270 nan 0.000 0.426 818 V N 0.373 120.263 119.914 -0.039 0.000 2.343 818 V HA -0.197 3.941 4.120 0.029 0.000 0.247 818 V C 2.336 178.462 176.094 0.054 0.000 1.051 818 V CA 1.950 64.288 62.300 0.062 0.000 1.036 818 V CB -1.240 30.634 31.823 0.084 0.000 0.654 818 V HN 0.443 nan 8.190 nan 0.000 0.451 819 G N -0.836 107.991 108.800 0.045 0.000 2.418 819 G HA2 -0.310 3.667 3.960 0.029 0.000 0.217 819 G HA3 -0.310 3.667 3.960 0.029 0.000 0.217 819 G C 1.545 176.498 174.900 0.090 0.000 1.158 819 G CA 0.987 46.118 45.100 0.052 0.000 0.771 819 G HN 0.494 nan 8.290 nan 0.000 0.545 820 F N 1.354 121.281 119.950 -0.038 0.000 2.146 820 F HA 0.082 4.626 4.527 0.028 0.000 0.298 820 F C 2.387 178.203 175.800 0.027 0.000 1.096 820 F CA 0.840 58.830 58.000 -0.016 0.000 1.275 820 F CB -0.200 38.771 39.000 -0.049 0.000 1.008 820 F HN 0.103 nan 8.300 nan 0.000 0.480 821 I N 0.208 120.732 120.570 -0.077 0.000 2.179 821 I HA -0.288 3.899 4.170 0.029 0.000 0.242 821 I C 2.033 178.087 176.117 -0.106 0.000 1.088 821 I CA 1.596 62.816 61.300 -0.135 0.000 1.357 821 I CB -0.548 37.482 38.000 0.051 0.000 1.051 821 I HN 0.070 nan 8.210 nan 0.000 0.409 822 D N 0.882 121.261 120.400 -0.035 0.000 2.117 822 D HA -0.108 4.549 4.640 0.029 0.000 0.198 822 D C 2.173 178.458 176.300 -0.024 0.000 0.982 822 D CA 1.560 55.550 54.000 -0.018 0.000 0.828 822 D CB -0.088 40.717 40.800 0.008 0.000 0.967 822 D HN 0.338 nan 8.370 nan 0.000 0.464 823 A N -0.024 122.781 122.820 -0.026 0.000 1.975 823 A HA -0.001 4.337 4.320 0.029 0.000 0.215 823 A C 1.981 179.572 177.584 0.012 0.000 1.170 823 A CA 0.713 52.753 52.037 0.005 0.000 0.656 823 A CB 0.084 19.103 19.000 0.032 0.000 0.821 823 A HN 0.114 nan 8.150 nan 0.000 0.449 824 I N -1.654 118.854 120.570 -0.103 0.000 3.443 824 I HA -0.011 4.177 4.170 0.029 0.000 0.277 824 I C 2.106 178.144 176.117 -0.132 0.000 1.169 824 I CA 0.723 61.979 61.300 -0.073 0.000 1.419 824 I CB -1.075 36.768 38.000 -0.262 0.000 1.331 824 I HN 0.312 nan 8.210 nan 0.000 0.458 825 C N 1.173 120.269 119.300 -0.340 0.000 2.631 825 C HA 0.041 4.519 4.460 0.029 0.000 0.283 825 C C 2.794 177.742 174.990 -0.070 0.000 1.295 825 C CA 0.040 58.918 59.018 -0.232 0.000 1.697 825 C CB -0.957 26.686 27.740 -0.162 0.000 2.128 825 C HN 0.369 nan 8.230 nan 0.000 0.503 826 L N 0.806 122.029 121.223 0.000 0.000 1.997 826 L HA -0.329 4.028 4.340 0.029 0.000 0.216 826 L C 2.841 179.699 176.870 -0.021 0.000 1.074 826 L CA 2.172 57.036 54.840 0.040 0.000 0.763 826 L CB -0.816 41.248 42.059 0.009 0.000 0.890 826 L HN 0.523 nan 8.230 nan 0.000 0.434 827 Q N -0.518 119.228 119.800 -0.090 0.000 2.234 827 Q HA -0.256 4.102 4.340 0.029 0.000 0.206 827 Q C 2.132 177.969 176.000 -0.271 0.000 0.980 827 Q CA 1.406 57.044 55.803 -0.276 0.000 0.869 827 Q CB -0.021 28.468 28.738 -0.414 0.000 0.912 827 Q HN 0.385 nan 8.270 nan 0.000 0.436 828 L N -0.515 120.699 121.223 -0.014 0.000 2.044 828 L HA -0.115 4.243 4.340 0.029 0.000 0.205 828 L C 1.568 178.407 176.870 -0.051 0.000 1.075 828 L CA 1.774 56.672 54.840 0.097 0.000 0.747 828 L CB -0.680 41.316 42.059 -0.105 0.000 0.903 828 L HN 0.286 nan 8.230 nan 0.000 0.435 829 Y N -0.072 120.249 120.300 0.036 0.000 2.352 829 Y HA -0.154 4.417 4.550 0.034 0.000 0.292 829 Y C 2.494 178.386 175.900 -0.014 0.000 1.136 829 Y CA 1.138 59.231 58.100 -0.012 0.000 1.227 829 Y CB -0.126 38.285 38.460 -0.081 0.000 0.991 829 Y HN 0.330 nan 8.280 nan 0.000 0.545 830 E N 0.165 120.417 120.200 0.086 0.000 2.047 830 E HA -0.198 4.169 4.350 0.029 0.000 0.191 830 E C 2.425 179.084 176.600 0.097 0.000 0.987 830 E CA 0.920 57.347 56.400 0.045 0.000 0.799 830 E CB -0.210 29.478 29.700 -0.021 0.000 0.752 830 E HN 0.457 nan 8.360 nan 0.000 0.449 831 A N 1.135 123.990 122.820 0.059 0.000 1.902 831 A HA -0.165 4.173 4.320 0.029 0.000 0.217 831 A C 2.151 179.845 177.584 0.183 0.000 1.181 831 A CA 1.002 53.089 52.037 0.083 0.000 0.623 831 A CB -0.558 18.460 19.000 0.031 0.000 0.818 831 A HN 0.236 nan 8.150 nan 0.000 0.443 832 L N -0.039 121.338 121.223 0.257 0.000 2.079 832 L HA -0.124 4.233 4.340 0.029 0.000 0.210 832 L C 2.338 179.330 176.870 0.204 0.000 1.081 832 L CA 2.719 57.737 54.840 0.297 0.000 0.752 832 L CB -1.078 41.140 42.059 0.265 0.000 0.896 832 L HN 0.360 nan 8.230 nan 0.000 0.433 833 T N -1.392 113.237 114.554 0.125 0.000 2.881 833 T HA -0.162 4.205 4.350 0.029 0.000 0.270 833 T C 1.700 176.385 174.700 -0.025 0.000 1.068 833 T CA 1.330 63.460 62.100 0.049 0.000 1.131 833 T CB -0.405 68.477 68.868 0.023 0.000 0.871 833 T HN 0.488 nan 8.240 nan 0.000 0.479 834 H N 0.027 119.121 119.070 0.040 0.000 2.428 834 H HA 0.096 4.670 4.556 0.030 0.000 0.296 834 H C 2.366 177.710 175.328 0.027 0.000 1.062 834 H CA 0.890 56.941 56.048 0.004 0.000 1.350 834 H CB -0.126 29.598 29.762 -0.064 0.000 1.403 834 H HN 0.227 nan 8.280 nan 0.000 0.533 835 V N -0.190 119.820 119.914 0.160 0.000 2.548 835 V HA -0.073 4.065 4.120 0.029 0.000 0.249 835 V C 0.938 177.108 176.094 0.127 0.000 1.055 835 V CA 1.013 63.399 62.300 0.143 0.000 1.065 835 V CB 0.028 31.938 31.823 0.145 0.000 0.681 835 V HN 0.161 nan 8.190 nan 0.000 0.462 836 S N -1.184 114.594 115.700 0.131 0.000 2.653 836 S HA 0.278 4.766 4.470 0.029 0.000 0.268 836 S C 0.354 175.011 174.600 0.095 0.000 1.153 836 S CA -0.570 57.697 58.200 0.111 0.000 1.036 836 S CB 1.428 64.713 63.200 0.142 0.000 1.103 836 S HN 0.298 nan 8.310 nan 0.000 0.466 837 E N 3.017 123.252 120.200 0.059 0.000 2.209 837 E HA -0.143 4.225 4.350 0.029 0.000 0.196 837 E C 0.988 177.648 176.600 0.099 0.000 0.993 837 E CA 1.937 58.363 56.400 0.044 0.000 0.819 837 E CB 0.011 29.707 29.700 -0.006 0.000 0.745 837 E HN 0.742 nan 8.360 nan 0.000 0.477 838 D N -0.902 119.565 120.400 0.111 0.000 2.350 838 D HA -0.106 4.551 4.640 0.029 0.000 0.216 838 D C 0.838 177.256 176.300 0.197 0.000 0.968 838 D CA 0.637 54.731 54.000 0.158 0.000 0.894 838 D CB -0.115 40.773 40.800 0.146 0.000 0.909 838 D HN 0.290 nan 8.370 nan 0.000 0.520 839 C N 0.512 119.887 119.300 0.126 0.000 2.626 839 C HA 0.056 4.534 4.460 0.029 0.000 0.266 839 C C 2.124 177.020 174.990 -0.157 0.000 1.317 839 C CA -0.883 58.109 59.018 -0.042 0.000 1.716 839 C CB -1.816 25.951 27.740 0.044 0.000 1.819 839 C HN 0.256 nan 8.230 nan 0.000 0.578 840 F N 3.725 123.595 119.950 -0.134 0.000 2.115 840 F HA -0.130 4.414 4.527 0.028 0.000 0.300 840 F C -0.689 174.990 175.800 -0.201 0.000 1.092 840 F CA 1.817 59.736 58.000 -0.134 0.000 1.245 840 F CB -1.613 37.339 39.000 -0.080 0.000 0.995 840 F HN 0.167 nan 8.300 nan 0.000 0.481 841 P HA -0.231 nan 4.420 nan 0.000 0.217 841 P C 2.070 178.997 177.300 -0.622 0.000 1.151 841 P CA 1.966 64.786 63.100 -0.467 0.000 0.849 841 P CB -0.181 31.401 31.700 -0.196 0.000 0.787 842 L N -1.838 118.925 121.223 -0.767 0.000 2.046 842 L HA -0.181 4.177 4.340 0.029 0.000 0.208 842 L C 2.385 178.830 176.870 -0.708 0.000 1.077 842 L CA 1.062 55.449 54.840 -0.756 0.000 0.747 842 L CB -1.042 40.560 42.059 -0.762 0.000 0.896 842 L HN 0.025 nan 8.230 nan 0.000 0.432 843 L N 0.093 120.983 121.223 -0.555 0.000 2.027 843 L HA -0.223 4.134 4.340 0.029 0.000 0.206 843 L C 2.082 178.674 176.870 -0.463 0.000 1.074 843 L CA 1.938 56.546 54.840 -0.386 0.000 0.745 843 L CB -0.685 41.213 42.059 -0.269 0.000 0.898 843 L HN 0.182 nan 8.230 nan 0.000 0.433 844 D N -0.660 119.277 120.400 -0.771 0.000 2.104 844 D HA -0.150 4.508 4.640 0.029 0.000 0.194 844 D C 2.152 178.265 176.300 -0.312 0.000 0.994 844 D CA 1.513 55.150 54.000 -0.606 0.000 0.830 844 D CB -0.513 39.806 40.800 -0.803 0.000 0.959 844 D HN 0.435 nan 8.370 nan 0.000 0.452 845 G N -0.166 108.445 108.800 -0.315 0.000 2.422 845 G HA2 -0.292 3.685 3.960 0.029 0.000 0.218 845 G HA3 -0.292 3.685 3.960 0.029 0.000 0.218 845 G C 2.066 176.893 174.900 -0.122 0.000 1.146 845 G CA 1.065 46.057 45.100 -0.179 0.000 0.769 845 G HN 0.473 nan 8.290 nan 0.000 0.547 846 C N 0.386 119.572 119.300 -0.191 0.000 2.429 846 C HA 0.080 4.557 4.460 0.029 0.000 0.277 846 C C 3.041 178.029 174.990 -0.004 0.000 1.262 846 C CA 1.049 60.020 59.018 -0.077 0.000 1.733 846 C CB -0.868 26.814 27.740 -0.098 0.000 2.010 846 C HN 0.500 nan 8.230 nan 0.000 0.483 847 R N 0.467 120.936 120.500 -0.052 0.000 2.081 847 R HA -0.111 4.247 4.340 0.029 0.000 0.235 847 R C 2.361 178.657 176.300 -0.007 0.000 1.131 847 R CA 1.585 57.674 56.100 -0.020 0.000 0.960 847 R CB -0.250 30.026 30.300 -0.041 0.000 0.856 847 R HN 0.590 nan 8.270 nan 0.000 0.436 848 K N 0.112 120.496 120.400 -0.027 0.000 2.057 848 K HA -0.066 4.271 4.320 0.029 0.000 0.207 848 K C 1.766 178.356 176.600 -0.015 0.000 1.049 848 K CA 1.142 57.410 56.287 -0.032 0.000 0.931 848 K CB -0.059 32.421 32.500 -0.033 0.000 0.714 848 K HN 0.132 nan 8.250 nan 0.000 0.440 849 N N 0.864 119.612 118.700 0.080 0.000 2.244 849 N HA -0.133 4.625 4.740 0.029 0.000 0.183 849 N C 1.695 177.361 175.510 0.261 0.000 1.016 849 N CA 0.817 53.991 53.050 0.207 0.000 0.866 849 N CB -0.068 38.642 38.487 0.372 0.000 0.980 849 N HN 0.203 nan 8.380 nan 0.000 0.430 850 R N 1.280 121.902 120.500 0.204 0.000 2.073 850 R HA -0.086 4.271 4.340 0.029 0.000 0.234 850 R C 1.937 178.312 176.300 0.126 0.000 1.134 850 R CA 1.366 57.592 56.100 0.211 0.000 0.952 850 R CB 0.012 30.384 30.300 0.121 0.000 0.850 850 R HN 0.280 nan 8.270 nan 0.000 0.433 851 Q N 0.056 119.867 119.800 0.019 0.000 2.061 851 Q HA -0.171 4.186 4.340 0.029 0.000 0.204 851 Q C 2.119 178.032 176.000 -0.146 0.000 0.984 851 Q CA 1.525 57.297 55.803 -0.051 0.000 0.846 851 Q CB 0.007 28.696 28.738 -0.081 0.000 0.902 851 Q HN 0.164 nan 8.270 nan 0.000 0.421 852 K N 0.091 120.300 120.400 -0.318 0.000 2.009 852 K HA -0.178 4.159 4.320 0.029 0.000 0.210 852 K C 1.732 178.045 176.600 -0.478 0.000 1.049 852 K CA 1.375 57.229 56.287 -0.722 0.000 0.929 852 K CB -0.507 31.035 32.500 -1.596 0.000 0.714 852 K HN 0.392 nan 8.250 nan 0.000 0.440 853 W N 1.541 122.756 121.300 -0.141 0.000 2.363 853 W HA -0.193 4.485 4.660 0.030 0.000 0.296 853 W C 2.638 179.164 176.519 0.012 0.000 1.212 853 W CA 0.702 58.074 57.345 0.045 0.000 1.260 853 W CB -0.216 29.334 29.460 0.150 0.000 1.131 853 W HN 0.249 nan 8.180 nan 0.000 0.530 854 Q N 0.951 120.874 119.800 0.204 0.000 2.084 854 Q HA -0.140 4.218 4.340 0.029 0.000 0.202 854 Q C 2.174 178.212 176.000 0.063 0.000 0.978 854 Q CA 2.354 58.228 55.803 0.118 0.000 0.844 854 Q CB -0.711 28.069 28.738 0.069 0.000 0.898 854 Q HN 0.160 nan 8.270 nan 0.000 0.426 855 A N 0.269 123.089 122.820 -0.001 0.000 1.883 855 A HA -0.159 4.179 4.320 0.029 0.000 0.217 855 A C 2.131 179.720 177.584 0.008 0.000 1.186 855 A CA 1.579 53.597 52.037 -0.032 0.000 0.624 855 A CB -0.862 18.069 19.000 -0.115 0.000 0.822 855 A HN 0.460 nan 8.150 nan 0.000 0.444 856 L N -0.891 120.355 121.223 0.038 0.000 2.017 856 L HA -0.193 4.164 4.340 0.029 0.000 0.208 856 L C 3.138 180.089 176.870 0.135 0.000 1.073 856 L CA 1.066 55.969 54.840 0.105 0.000 0.745 856 L CB -0.640 41.541 42.059 0.204 0.000 0.894 856 L HN 0.449 nan 8.230 nan 0.000 0.432 857 A N -0.051 122.867 122.820 0.163 0.000 1.908 857 A HA -0.240 4.097 4.320 0.029 0.000 0.218 857 A C 2.031 179.664 177.584 0.081 0.000 1.181 857 A CA 1.712 53.826 52.037 0.129 0.000 0.627 857 A CB -0.507 18.568 19.000 0.127 0.000 0.818 857 A HN 0.464 nan 8.150 nan 0.000 0.445 858 E N -0.673 119.565 120.200 0.063 0.000 2.516 858 E HA -0.024 4.343 4.350 0.029 0.000 0.199 858 E C -0.321 176.301 176.600 0.037 0.000 1.069 858 E CA 0.113 56.538 56.400 0.041 0.000 0.876 858 E CB 0.009 29.726 29.700 0.028 0.000 0.843 858 E HN 0.465 nan 8.360 nan 0.000 0.530 859 Q N 0.903 120.731 119.800 0.048 0.000 2.344 859 Q HA -0.174 4.184 4.340 0.029 0.000 0.269 859 Q C -0.876 175.143 176.000 0.031 0.000 1.142 859 Q CA 0.251 56.080 55.803 0.043 0.000 0.604 859 Q CB -0.600 28.159 28.738 0.034 0.000 0.724 859 Q HN 0.476 nan 8.270 nan 0.000 0.319 860 Q N 0.000 119.821 119.800 0.034 0.000 2.315 860 Q HA 0.000 4.357 4.340 0.029 0.000 0.214 860 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 860 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 860 Q HN 0.000 nan 8.270 nan 0.000 0.481