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 2xes_1_A DATA FIRST_RESID 517 DATA SEQUENCE DKRRKTLVII EKTYSLLLDV EDYERRYLLS LEEERPALXD DRKHKICSXY DATA SEQUENCE DNLRGKLPGQ ERPSDDHFVQ IXCIRKGKRX VARILPFLST EQAADILXTT DATA SEQUENCE ARNLPFLIKK DAQDEVLPCL LSPFSLLLYH LPSVSITSLL RQLXNLPGSX DATA SEQUENCE XXXXXXXPHL TAVLQNKFGL SLLLILLSRG EDLQSSXXXX XXXXNNQWTE DATA SEQUENCE VXFXATRELL RIPQAALAKP ISIPTNLVSL FSRYVDRQKL NLLETKLQLV 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 517 D HA 0.000 nan 4.640 nan 0.000 0.175 517 D C 0.000 176.304 176.300 0.007 0.000 2.045 517 D CA 0.000 54.005 54.000 0.008 0.000 0.868 517 D CB 0.000 40.805 40.800 0.008 0.000 0.688 518 K N 0.602 121.010 120.400 0.013 0.000 2.211 518 K HA -0.096 4.232 4.320 0.013 0.000 0.203 518 K C 1.800 178.401 176.600 0.002 0.000 1.050 518 K CA 0.598 56.892 56.287 0.012 0.000 0.945 518 K CB 0.085 32.601 32.500 0.027 0.000 0.732 518 K HN 0.258 nan 8.250 nan 0.000 0.451 519 R N 1.715 122.217 120.500 0.004 0.000 2.170 519 R HA -0.159 4.189 4.340 0.013 0.000 0.242 519 R C 2.133 178.424 176.300 -0.016 0.000 1.145 519 R CA 1.315 57.412 56.100 -0.006 0.000 0.984 519 R CB -0.099 30.198 30.300 -0.005 0.000 0.869 519 R HN 0.076 nan 8.270 nan 0.000 0.455 520 R N 0.553 121.045 120.500 -0.013 0.000 2.066 520 R HA -0.084 4.263 4.340 0.013 0.000 0.232 520 R C 1.882 178.168 176.300 -0.023 0.000 1.131 520 R CA 1.767 57.856 56.100 -0.018 0.000 0.955 520 R CB -0.033 30.260 30.300 -0.012 0.000 0.851 520 R HN 0.229 nan 8.270 nan 0.000 0.432 521 K N -0.717 119.671 120.400 -0.021 0.000 2.063 521 K HA -0.105 4.222 4.320 0.013 0.000 0.208 521 K C 1.994 178.565 176.600 -0.049 0.000 1.048 521 K CA 1.999 58.268 56.287 -0.031 0.000 0.928 521 K CB -0.111 32.373 32.500 -0.027 0.000 0.713 521 K HN 0.196 nan 8.250 nan 0.000 0.442 522 T N 1.920 116.446 114.554 -0.046 0.000 2.746 522 T HA -0.100 4.258 4.350 0.013 0.000 0.267 522 T C 1.828 176.496 174.700 -0.053 0.000 1.039 522 T CA 1.053 63.119 62.100 -0.057 0.000 1.142 522 T CB -0.168 68.676 68.868 -0.040 0.000 0.866 522 T HN 0.116 nan 8.240 nan 0.000 0.444 523 L N 0.700 121.896 121.223 -0.045 0.000 2.131 523 L HA -0.075 4.273 4.340 0.013 0.000 0.210 523 L C 2.607 179.454 176.870 -0.040 0.000 1.092 523 L CA 0.670 55.482 54.840 -0.046 0.000 0.759 523 L CB -0.682 41.350 42.059 -0.045 0.000 0.903 523 L HN 0.147 nan 8.230 nan 0.000 0.435 524 V N -0.113 119.779 119.914 -0.035 0.000 2.307 524 V HA -0.272 3.856 4.120 0.013 0.000 0.245 524 V C 2.418 178.497 176.094 -0.025 0.000 1.045 524 V CA 1.426 63.709 62.300 -0.027 0.000 1.024 524 V CB -0.321 31.486 31.823 -0.026 0.000 0.651 524 V HN 0.267 nan 8.190 nan 0.000 0.449 525 I N -0.210 120.334 120.570 -0.042 0.000 2.264 525 I HA -0.240 3.937 4.170 0.013 0.000 0.248 525 I C 2.366 178.476 176.117 -0.012 0.000 1.111 525 I CA 1.854 63.128 61.300 -0.043 0.000 1.382 525 I CB -0.990 36.955 38.000 -0.092 0.000 1.060 525 I HN 0.276 nan 8.210 nan 0.000 0.418 526 I N 0.417 120.977 120.570 -0.016 0.000 2.226 526 I HA -0.262 3.916 4.170 0.013 0.000 0.245 526 I C 2.547 178.691 176.117 0.046 0.000 1.100 526 I CA 1.214 62.518 61.300 0.008 0.000 1.374 526 I CB -0.312 37.669 38.000 -0.031 0.000 1.057 526 I HN 0.203 nan 8.210 nan 0.000 0.413 527 E N 0.810 121.019 120.200 0.015 0.000 2.072 527 E HA -0.237 4.121 4.350 0.013 0.000 0.191 527 E C 2.062 178.711 176.600 0.081 0.000 0.985 527 E CA 1.160 57.584 56.400 0.041 0.000 0.801 527 E CB -0.203 29.499 29.700 0.004 0.000 0.750 527 E HN 0.280 nan 8.360 nan 0.000 0.452 528 K N 0.250 120.678 120.400 0.047 0.000 2.009 528 K HA -0.098 4.230 4.320 0.013 0.000 0.210 528 K C 2.144 178.780 176.600 0.060 0.000 1.049 528 K CA 1.957 58.269 56.287 0.043 0.000 0.929 528 K CB -0.424 32.088 32.500 0.019 0.000 0.714 528 K HN 0.037 nan 8.250 nan 0.000 0.440 529 T N -0.640 113.956 114.554 0.069 0.000 2.857 529 T HA -0.111 4.247 4.350 0.013 0.000 0.266 529 T C 1.445 176.204 174.700 0.098 0.000 1.048 529 T CA 1.129 63.273 62.100 0.073 0.000 1.139 529 T CB -0.439 68.472 68.868 0.072 0.000 0.874 529 T HN 0.258 nan 8.240 nan 0.000 0.455 530 Y N 1.552 121.857 120.300 0.009 0.000 2.274 530 Y HA -0.109 4.450 4.550 0.015 0.000 0.290 530 Y C 2.827 178.734 175.900 0.012 0.000 1.145 530 Y CA 1.200 59.308 58.100 0.013 0.000 1.203 530 Y CB -0.342 38.121 38.460 0.005 0.000 0.984 530 Y HN 0.139 nan 8.280 nan 0.000 0.533 531 S N -0.315 115.457 115.700 0.120 0.000 2.368 531 S HA -0.160 4.317 4.470 0.013 0.000 0.224 531 S C 2.011 176.594 174.600 -0.028 0.000 1.029 531 S CA 1.442 59.669 58.200 0.046 0.000 0.988 531 S CB -0.495 62.743 63.200 0.064 0.000 0.838 531 S HN 0.523 nan 8.310 nan 0.000 0.462 532 L N 0.886 122.096 121.223 -0.022 0.000 2.046 532 L HA -0.096 4.252 4.340 0.013 0.000 0.208 532 L C 2.447 179.251 176.870 -0.111 0.000 1.077 532 L CA 0.936 55.748 54.840 -0.048 0.000 0.747 532 L CB -0.556 41.491 42.059 -0.021 0.000 0.896 532 L HN 0.358 nan 8.230 nan 0.000 0.432 533 L N -0.066 121.074 121.223 -0.138 0.000 2.046 533 L HA -0.206 4.141 4.340 0.013 0.000 0.208 533 L C 2.296 179.033 176.870 -0.221 0.000 1.077 533 L CA 1.760 56.487 54.840 -0.188 0.000 0.747 533 L CB -0.418 41.508 42.059 -0.223 0.000 0.896 533 L HN 0.111 nan 8.230 nan 0.000 0.432 534 L N -0.551 120.520 121.223 -0.253 0.000 2.131 534 L HA -0.193 4.155 4.340 0.013 0.000 0.210 534 L C 2.413 179.224 176.870 -0.099 0.000 1.092 534 L CA 1.533 56.270 54.840 -0.173 0.000 0.759 534 L CB -0.927 41.047 42.059 -0.141 0.000 0.903 534 L HN 0.452 nan 8.230 nan 0.000 0.435 535 D N 0.320 120.663 120.400 -0.094 0.000 2.097 535 D HA -0.145 4.503 4.640 0.013 0.000 0.197 535 D C 2.141 178.392 176.300 -0.080 0.000 0.984 535 D CA 1.283 55.248 54.000 -0.058 0.000 0.826 535 D CB 0.301 41.078 40.800 -0.038 0.000 0.973 535 D HN 0.113 nan 8.370 nan 0.000 0.460 536 V N 1.140 120.933 119.914 -0.202 0.000 2.515 536 V HA -0.169 3.958 4.120 0.013 0.000 0.250 536 V C 2.235 178.106 176.094 -0.373 0.000 1.058 536 V CA 1.531 63.598 62.300 -0.389 0.000 1.064 536 V CB -0.414 30.965 31.823 -0.739 0.000 0.675 536 V HN 0.214 nan 8.190 nan 0.000 0.461 537 E N -0.352 119.717 120.200 -0.217 0.000 2.274 537 E HA -0.209 4.149 4.350 0.013 0.000 0.194 537 E C 1.582 178.219 176.600 0.062 0.000 0.996 537 E CA 1.125 57.546 56.400 0.034 0.000 0.840 537 E CB -0.030 29.726 29.700 0.093 0.000 0.772 537 E HN 0.645 nan 8.360 nan 0.000 0.491 538 D N -0.711 119.705 120.400 0.026 0.000 2.350 538 D HA -0.097 4.551 4.640 0.013 0.000 0.213 538 D C 1.454 177.793 176.300 0.064 0.000 1.031 538 D CA 0.011 54.034 54.000 0.039 0.000 0.861 538 D CB 0.066 40.874 40.800 0.014 0.000 0.926 538 D HN 0.134 nan 8.370 nan 0.000 0.520 539 Y N 1.342 121.616 120.300 -0.043 0.000 2.128 539 Y HA -0.205 4.354 4.550 0.015 0.000 0.284 539 Y C 1.909 177.830 175.900 0.034 0.000 1.154 539 Y CA 1.746 59.832 58.100 -0.022 0.000 1.149 539 Y CB 0.046 38.457 38.460 -0.082 0.000 0.976 539 Y HN -0.060 nan 8.280 nan 0.000 0.505 540 E N 0.437 120.710 120.200 0.121 0.000 2.118 540 E HA -0.256 4.102 4.350 0.013 0.000 0.195 540 E C 2.301 178.894 176.600 -0.011 0.000 0.992 540 E CA 1.352 57.779 56.400 0.045 0.000 0.804 540 E CB -0.472 29.298 29.700 0.116 0.000 0.741 540 E HN 0.543 nan 8.360 nan 0.000 0.458 541 R N 1.055 121.553 120.500 -0.002 0.000 2.083 541 R HA -0.116 4.231 4.340 0.013 0.000 0.237 541 R C 2.337 178.609 176.300 -0.047 0.000 1.137 541 R CA 1.404 57.497 56.100 -0.011 0.000 0.951 541 R CB -0.015 30.285 30.300 0.000 0.000 0.851 541 R HN 0.063 nan 8.270 nan 0.000 0.434 542 R N -0.912 119.535 120.500 -0.088 0.000 2.081 542 R HA -0.192 4.155 4.340 0.013 0.000 0.235 542 R C 2.272 178.481 176.300 -0.151 0.000 1.131 542 R CA 1.691 57.722 56.100 -0.115 0.000 0.960 542 R CB -0.602 29.625 30.300 -0.121 0.000 0.856 542 R HN 0.349 nan 8.270 nan 0.000 0.436 543 Y N 1.440 121.512 120.300 -0.379 0.000 2.242 543 Y HA -0.185 4.362 4.550 -0.004 0.000 0.291 543 Y C 2.116 177.911 175.900 -0.176 0.000 1.137 543 Y CA 1.144 59.034 58.100 -0.349 0.000 1.181 543 Y CB -0.111 38.030 38.460 -0.531 0.000 0.989 543 Y HN -0.018 nan 8.280 nan 0.000 0.527 544 L N -0.041 121.201 121.223 0.031 0.000 2.131 544 L HA -0.122 4.226 4.340 0.013 0.000 0.210 544 L C 1.353 178.187 176.870 -0.059 0.000 1.092 544 L CA 1.788 56.635 54.840 0.013 0.000 0.759 544 L CB -0.426 41.651 42.059 0.030 0.000 0.903 544 L HN 0.295 nan 8.230 nan 0.000 0.435 545 L N -0.660 120.516 121.223 -0.079 0.000 2.667 545 L HA 0.223 4.570 4.340 0.013 0.000 0.232 545 L C 0.899 177.705 176.870 -0.107 0.000 1.138 545 L CA -0.052 54.742 54.840 -0.077 0.000 0.921 545 L CB -0.421 41.605 42.059 -0.054 0.000 1.180 545 L HN 0.272 nan 8.230 nan 0.000 0.487 546 S N 0.043 115.641 115.700 -0.171 0.000 2.632 546 S HA 0.532 5.009 4.470 0.013 0.000 0.271 546 S C -0.106 174.389 174.600 -0.175 0.000 1.260 546 S CA -0.724 57.361 58.200 -0.191 0.000 1.010 546 S CB 1.316 64.342 63.200 -0.290 0.000 0.965 546 S HN 0.087 nan 8.310 nan 0.000 0.534 547 L N 1.784 122.926 121.223 -0.135 0.000 2.436 547 L HA 0.280 4.628 4.340 0.013 0.000 0.265 547 L C 2.069 178.856 176.870 -0.138 0.000 1.168 547 L CA -0.307 54.465 54.840 -0.113 0.000 0.815 547 L CB 0.379 42.392 42.059 -0.076 0.000 1.109 547 L HN 0.934 nan 8.230 nan 0.000 0.462 548 E N 1.253 121.384 120.200 -0.115 0.000 2.118 548 E HA -0.246 4.112 4.350 0.013 0.000 0.195 548 E C 1.390 177.938 176.600 -0.085 0.000 0.992 548 E CA 1.830 58.163 56.400 -0.111 0.000 0.804 548 E CB 0.312 29.970 29.700 -0.070 0.000 0.741 548 E HN 0.701 nan 8.360 nan 0.000 0.458 549 E N 0.457 120.619 120.200 -0.063 0.000 2.265 549 E HA -0.163 4.195 4.350 0.013 0.000 0.196 549 E C 1.647 178.223 176.600 -0.040 0.000 0.996 549 E CA 1.135 57.510 56.400 -0.041 0.000 0.832 549 E CB -0.024 29.657 29.700 -0.031 0.000 0.756 549 E HN 0.391 nan 8.360 nan 0.000 0.491 550 E N 0.228 120.389 120.200 -0.065 0.000 2.299 550 E HA 0.018 4.376 4.350 0.013 0.000 0.193 550 E C 1.841 178.412 176.600 -0.050 0.000 0.998 550 E CA 0.076 56.442 56.400 -0.056 0.000 0.851 550 E CB 0.089 29.743 29.700 -0.077 0.000 0.795 550 E HN 0.142 nan 8.360 nan 0.000 0.492 551 R N 0.716 121.163 120.500 -0.088 0.000 2.083 551 R HA -0.114 4.233 4.340 0.013 0.000 0.237 551 R C -0.549 175.809 176.300 0.096 0.000 1.137 551 R CA 1.544 57.615 56.100 -0.049 0.000 0.951 551 R CB -1.183 29.027 30.300 -0.150 0.000 0.851 551 R HN 0.130 nan 8.270 nan 0.000 0.434 552 P HA -0.192 nan 4.420 nan 0.000 0.215 552 P C 0.928 178.271 177.300 0.072 0.000 1.157 552 P CA 1.925 65.067 63.100 0.070 0.000 0.874 552 P CB -0.026 31.699 31.700 0.041 0.000 0.790 553 A N -1.045 121.810 122.820 0.059 0.000 1.898 553 A HA -0.096 4.231 4.320 0.013 0.000 0.216 553 A C 1.412 179.051 177.584 0.092 0.000 1.181 553 A CA 0.894 52.969 52.037 0.063 0.000 0.620 553 A CB -1.425 17.601 19.000 0.044 0.000 0.819 553 A HN 0.087 nan 8.150 nan 0.000 0.442 557 D N 1.684 122.070 120.400 -0.022 0.000 2.104 557 D HA -0.145 4.502 4.640 0.013 0.000 0.194 557 D C 1.988 178.268 176.300 -0.034 0.000 0.994 557 D CA 1.537 55.565 54.000 0.047 0.000 0.830 557 D CB 0.229 41.086 40.800 0.094 0.000 0.959 557 D HN 0.059 nan 8.370 nan 0.000 0.452 558 R N 0.378 120.830 120.500 -0.080 0.000 2.091 558 R HA -0.205 4.142 4.340 0.013 0.000 0.238 558 R C 2.278 178.434 176.300 -0.240 0.000 1.136 558 R CA 1.727 57.686 56.100 -0.235 0.000 0.959 558 R CB -0.208 29.752 30.300 -0.567 0.000 0.856 558 R HN 0.142 nan 8.270 nan 0.000 0.437 559 K N -0.482 119.757 120.400 -0.268 0.000 2.026 559 K HA -0.201 4.127 4.320 0.013 0.000 0.208 559 K C 1.836 178.339 176.600 -0.162 0.000 1.048 559 K CA 2.107 58.239 56.287 -0.258 0.000 0.929 559 K CB -0.198 32.099 32.500 -0.339 0.000 0.713 559 K HN 0.473 nan 8.250 nan 0.000 0.439 560 H N -0.059 118.992 119.070 -0.033 0.000 2.423 560 H HA -0.010 4.554 4.556 0.014 0.000 0.297 560 H C 1.840 177.160 175.328 -0.015 0.000 1.075 560 H CA 1.124 57.164 56.048 -0.013 0.000 1.342 560 H CB 0.271 30.031 29.762 -0.003 0.000 1.395 560 H HN 0.158 nan 8.280 nan 0.000 0.530 561 K N 0.511 120.946 120.400 0.059 0.000 2.155 561 K HA -0.039 4.288 4.320 0.013 0.000 0.203 561 K C 1.981 178.577 176.600 -0.008 0.000 1.052 561 K CA 0.796 57.091 56.287 0.013 0.000 0.948 561 K CB 0.165 32.644 32.500 -0.035 0.000 0.728 561 K HN 0.366 nan 8.250 nan 0.000 0.448 562 I N 0.726 121.273 120.570 -0.038 0.000 2.353 562 I HA -0.271 3.907 4.170 0.013 0.000 0.248 562 I C 2.446 178.603 176.117 0.068 0.000 1.119 562 I CA 0.644 61.937 61.300 -0.011 0.000 1.417 562 I CB -0.337 37.632 38.000 -0.053 0.000 1.078 562 I HN 0.154 nan 8.210 nan 0.000 0.421 563 C N 0.244 119.586 119.300 0.070 0.000 2.436 563 C HA -0.098 4.370 4.460 0.013 0.000 0.277 563 C C 2.167 177.246 174.990 0.148 0.000 1.241 563 C CA 0.400 59.491 59.018 0.122 0.000 1.721 563 C CB -0.773 27.038 27.740 0.117 0.000 2.043 563 C HN 0.416 nan 8.230 nan 0.000 0.472 567 D N 1.083 121.534 120.400 0.085 0.000 2.144 567 D HA -0.128 4.520 4.640 0.013 0.000 0.199 567 D C 1.278 177.575 176.300 -0.006 0.000 0.984 567 D CA 1.786 55.796 54.000 0.016 0.000 0.834 567 D CB -0.162 40.690 40.800 0.087 0.000 0.955 567 D HN 0.402 nan 8.370 nan 0.000 0.465 568 N N 0.014 118.727 118.700 0.023 0.000 2.309 568 N HA -0.052 4.695 4.740 0.013 0.000 0.182 568 N C 1.875 177.409 175.510 0.040 0.000 1.018 568 N CA 0.357 53.424 53.050 0.028 0.000 0.876 568 N CB -0.117 38.386 38.487 0.027 0.000 0.972 568 N HN 0.280 nan 8.380 nan 0.000 0.434 569 L N -0.320 120.911 121.223 0.014 0.000 2.102 569 L HA 0.097 4.445 4.340 0.013 0.000 0.202 569 L C 1.120 178.009 176.870 0.032 0.000 1.076 569 L CA 0.774 55.664 54.840 0.084 0.000 0.761 569 L CB 0.130 42.258 42.059 0.116 0.000 0.921 569 L HN 0.005 nan 8.230 nan 0.000 0.444 570 R N -0.097 120.256 120.500 -0.245 0.000 2.616 570 R HA 0.268 4.615 4.340 0.013 0.000 0.427 570 R C 0.208 176.370 176.300 -0.230 0.000 1.030 570 R CA -0.058 55.851 56.100 -0.318 0.000 1.133 570 R CB 0.599 30.495 30.300 -0.673 0.000 1.444 570 R HN 0.103 nan 8.270 nan 0.000 0.578 571 G N 1.699 110.436 108.800 -0.105 0.000 2.544 571 G HA2 0.168 4.136 3.960 0.013 0.000 0.242 571 G HA3 0.168 4.136 3.960 0.013 0.000 0.242 571 G C -0.221 174.679 174.900 -0.001 0.000 1.247 571 G CA -0.254 44.835 45.100 -0.017 0.000 0.840 571 G HN 0.134 nan 8.290 nan 0.000 0.578 572 K N 0.804 121.211 120.400 0.011 0.000 2.324 572 K HA 0.605 4.932 4.320 0.013 0.000 0.253 572 K C -0.946 175.658 176.600 0.007 0.000 0.932 572 K CA -1.052 55.233 56.287 -0.003 0.000 0.799 572 K CB 1.870 34.369 32.500 -0.002 0.000 1.154 572 K HN 0.163 nan 8.250 nan 0.000 0.425 573 L N 2.055 123.275 121.223 -0.005 0.000 2.475 573 L HA 0.339 4.686 4.340 0.013 0.000 0.250 573 L C -2.093 174.780 176.870 0.004 0.000 1.224 573 L CA -1.879 52.964 54.840 0.005 0.000 0.821 573 L CB -0.662 41.395 42.059 -0.003 0.000 1.141 573 L HN 0.621 nan 8.230 nan 0.000 0.494 574 P HA 0.247 nan 4.420 nan 0.000 0.269 574 P C 0.534 177.835 177.300 0.002 0.000 1.209 574 P CA 0.671 63.775 63.100 0.007 0.000 0.776 574 P CB 0.584 32.288 31.700 0.008 0.000 0.876 575 G N 0.739 109.541 108.800 0.002 0.000 2.175 575 G HA2 -0.182 3.786 3.960 0.013 0.000 0.244 575 G HA3 -0.182 3.786 3.960 0.013 0.000 0.244 575 G C -0.216 174.683 174.900 -0.002 0.000 0.982 575 G CA 0.082 45.182 45.100 0.000 0.000 0.641 575 G HN 0.760 nan 8.290 nan 0.000 0.527 576 Q N -0.755 119.044 119.800 -0.002 0.000 2.337 576 Q HA 0.730 5.078 4.340 0.013 0.000 0.270 576 Q C 0.203 176.203 176.000 0.000 0.000 1.043 576 Q CA -0.629 55.171 55.803 -0.005 0.000 0.794 576 Q CB 2.191 30.922 28.738 -0.013 0.000 1.281 576 Q HN 0.208 nan 8.270 nan 0.000 0.446 577 E N 1.372 121.573 120.200 0.001 0.000 2.447 577 E HA 0.076 4.433 4.350 0.013 0.000 0.195 577 E C -0.261 176.344 176.600 0.007 0.000 1.028 577 E CA 0.224 56.627 56.400 0.006 0.000 0.876 577 E CB 0.676 30.379 29.700 0.005 0.000 0.885 577 E HN 0.339 nan 8.360 nan 0.000 0.500 578 R N 0.646 121.147 120.500 0.002 0.000 2.686 578 R HA 0.397 4.745 4.340 0.013 0.000 0.283 578 R C -2.750 173.546 176.300 -0.007 0.000 0.978 578 R CA -2.656 53.446 56.100 0.002 0.000 0.897 578 R CB 1.228 31.528 30.300 0.000 0.000 1.192 578 R HN -0.048 nan 8.270 nan 0.000 0.457 579 P HA 0.022 nan 4.420 nan 0.000 0.269 579 P C -0.212 177.066 177.300 -0.036 0.000 1.209 579 P CA -0.038 63.045 63.100 -0.028 0.000 0.776 579 P CB 0.599 32.278 31.700 -0.035 0.000 0.876 580 S N 1.038 116.702 115.700 -0.060 0.000 2.564 580 S HA 0.040 4.517 4.470 0.013 0.000 0.278 580 S C 0.774 175.355 174.600 -0.032 0.000 1.333 580 S CA -0.315 57.849 58.200 -0.059 0.000 1.048 580 S CB -0.075 63.062 63.200 -0.106 0.000 0.900 580 S HN 0.268 nan 8.310 nan 0.000 0.505 581 D N 3.023 123.431 120.400 0.012 0.000 2.363 581 D HA 0.010 4.658 4.640 0.013 0.000 0.220 581 D C 1.071 177.447 176.300 0.128 0.000 0.994 581 D CA 0.478 54.531 54.000 0.087 0.000 0.890 581 D CB -0.123 40.738 40.800 0.102 0.000 0.906 581 D HN 0.567 nan 8.370 nan 0.000 0.530 582 D N 0.192 120.618 120.400 0.043 0.000 2.137 582 D HA -0.188 4.460 4.640 0.013 0.000 0.189 582 D C 1.830 178.231 176.300 0.169 0.000 0.998 582 D CA 1.286 55.322 54.000 0.061 0.000 0.839 582 D CB -0.470 40.309 40.800 -0.034 0.000 0.962 582 D HN 0.473 nan 8.370 nan 0.000 0.446 583 H N -1.492 117.629 119.070 0.085 0.000 2.319 583 H HA -0.118 4.446 4.556 0.013 0.000 0.299 583 H C 2.021 177.408 175.328 0.097 0.000 1.092 583 H CA 0.857 56.949 56.048 0.073 0.000 1.302 583 H CB -0.161 29.635 29.762 0.058 0.000 1.373 583 H HN 0.097 nan 8.280 nan 0.000 0.497 584 F N 1.158 121.190 119.950 0.138 0.000 2.095 584 F HA -0.225 4.309 4.527 0.012 0.000 0.298 584 F C 2.244 178.100 175.800 0.094 0.000 1.104 584 F CA 1.001 59.053 58.000 0.087 0.000 1.232 584 F CB -0.555 38.482 39.000 0.060 0.000 0.987 584 F HN -0.133 nan 8.300 nan 0.000 0.475 585 V N 0.509 120.507 119.914 0.139 0.000 2.295 585 V HA -0.343 3.784 4.120 0.013 0.000 0.246 585 V C 2.328 178.427 176.094 0.008 0.000 1.049 585 V CA 2.333 64.678 62.300 0.076 0.000 1.024 585 V CB -0.821 31.142 31.823 0.233 0.000 0.648 585 V HN 0.407 nan 8.190 nan 0.000 0.447 586 Q N -0.464 119.372 119.800 0.061 0.000 2.061 586 Q HA -0.130 4.217 4.340 0.013 0.000 0.204 586 Q C 1.145 177.114 176.000 -0.051 0.000 0.984 586 Q CA 1.334 57.159 55.803 0.036 0.000 0.846 586 Q CB -0.197 28.584 28.738 0.072 0.000 0.902 586 Q HN 0.529 nan 8.270 nan 0.000 0.421 590 I N 1.286 121.778 120.570 -0.129 0.000 2.433 590 I HA 0.334 4.512 4.170 0.013 0.000 0.292 590 I C 1.424 177.477 176.117 -0.107 0.000 1.001 590 I CA -0.404 60.833 61.300 -0.105 0.000 1.119 590 I CB 1.254 39.200 38.000 -0.090 0.000 1.289 590 I HN 0.131 nan 8.210 nan 0.000 0.438 591 R N 4.863 125.306 120.500 -0.095 0.000 2.143 591 R HA -0.251 4.097 4.340 0.013 0.000 0.239 591 R C 1.938 178.184 176.300 -0.089 0.000 1.126 591 R CA 2.343 58.389 56.100 -0.090 0.000 0.927 591 R CB -0.065 30.188 30.300 -0.077 0.000 0.860 591 R HN 0.578 nan 8.270 nan 0.000 0.433 592 K N -0.806 119.536 120.400 -0.097 0.000 2.211 592 K HA -0.086 4.242 4.320 0.013 0.000 0.203 592 K C 1.925 178.481 176.600 -0.073 0.000 1.050 592 K CA 1.365 57.587 56.287 -0.108 0.000 0.945 592 K CB -0.262 32.133 32.500 -0.174 0.000 0.732 592 K HN 0.420 nan 8.250 nan 0.000 0.451 593 G N 1.348 110.100 108.800 -0.080 0.000 2.446 593 G HA2 -0.272 3.695 3.960 0.013 0.000 0.217 593 G HA3 -0.272 3.695 3.960 0.013 0.000 0.217 593 G C 1.282 176.136 174.900 -0.076 0.000 1.168 593 G CA 0.907 45.963 45.100 -0.074 0.000 0.771 593 G HN 0.280 nan 8.290 nan 0.000 0.551 594 K N 0.137 120.474 120.400 -0.104 0.000 2.057 594 K HA 0.018 4.346 4.320 0.013 0.000 0.207 594 K C 1.703 178.259 176.600 -0.073 0.000 1.049 594 K CA 0.365 56.583 56.287 -0.115 0.000 0.931 594 K CB -0.045 32.366 32.500 -0.148 0.000 0.714 594 K HN 0.144 nan 8.250 nan 0.000 0.440 598 A N 0.591 123.376 122.820 -0.057 0.000 1.948 598 A HA -0.231 4.096 4.320 0.013 0.000 0.220 598 A C 2.030 179.568 177.584 -0.077 0.000 1.177 598 A CA 2.573 54.541 52.037 -0.115 0.000 0.636 598 A CB -0.398 18.540 19.000 -0.103 0.000 0.815 598 A HN 0.570 nan 8.150 nan 0.000 0.449 599 R N -1.165 119.325 120.500 -0.017 0.000 2.246 599 R HA 0.300 4.648 4.340 0.013 0.000 0.199 599 R C 1.709 178.033 176.300 0.041 0.000 0.984 599 R CA 0.518 56.613 56.100 -0.010 0.000 1.015 599 R CB -0.129 30.193 30.300 0.035 0.000 0.930 599 R HN 0.562 nan 8.270 nan 0.000 0.475 600 I N 0.516 121.145 120.570 0.098 0.000 2.406 600 I HA -0.219 3.959 4.170 0.013 0.000 0.249 600 I C 1.898 178.089 176.117 0.124 0.000 1.122 600 I CA 0.909 62.331 61.300 0.204 0.000 1.431 600 I CB -0.117 37.993 38.000 0.182 0.000 1.087 600 I HN 0.123 nan 8.210 nan 0.000 0.424 601 L N 1.373 122.614 121.223 0.030 0.000 2.010 601 L HA -0.216 4.132 4.340 0.013 0.000 0.219 601 L C -0.214 176.623 176.870 -0.055 0.000 1.077 601 L CA 1.944 56.789 54.840 0.008 0.000 0.773 601 L CB -2.101 39.927 42.059 -0.053 0.000 0.892 601 L HN 0.236 nan 8.230 nan 0.000 0.436 602 P HA -0.179 nan 4.420 nan 0.000 0.222 602 P C 1.275 178.381 177.300 -0.324 0.000 1.147 602 P CA 1.551 64.467 63.100 -0.305 0.000 0.790 602 P CB -0.084 31.323 31.700 -0.488 0.000 0.780 603 F N -0.741 119.196 119.950 -0.022 0.000 2.664 603 F HA 0.131 4.664 4.527 0.009 0.000 0.296 603 F C 1.667 177.437 175.800 -0.049 0.000 1.125 603 F CA -0.011 57.961 58.000 -0.046 0.000 1.444 603 F CB -0.854 38.116 39.000 -0.050 0.000 1.114 603 F HN -0.225 nan 8.300 nan 0.000 0.576 604 L N 0.207 121.498 121.223 0.113 0.000 2.453 604 L HA 0.218 4.565 4.340 0.013 0.000 0.261 604 L C 1.068 177.927 176.870 -0.018 0.000 1.179 604 L CA -0.748 54.119 54.840 0.045 0.000 0.813 604 L CB 0.586 42.682 42.059 0.062 0.000 1.110 604 L HN 0.051 nan 8.230 nan 0.000 0.466 605 S N 0.002 115.660 115.700 -0.071 0.000 2.589 605 S HA 0.017 4.495 4.470 0.013 0.000 0.265 605 S C 1.052 175.610 174.600 -0.069 0.000 1.342 605 S CA -0.266 57.883 58.200 -0.085 0.000 1.005 605 S CB 1.023 64.156 63.200 -0.112 0.000 0.909 605 S HN 0.657 nan 8.310 nan 0.000 0.555 606 T N 1.742 116.257 114.554 -0.066 0.000 2.759 606 T HA -0.121 4.237 4.350 0.013 0.000 0.269 606 T C 1.909 176.596 174.700 -0.021 0.000 1.042 606 T CA 1.697 63.778 62.100 -0.032 0.000 1.140 606 T CB -0.471 68.375 68.868 -0.038 0.000 0.864 606 T HN 0.858 nan 8.240 nan 0.000 0.455 607 E N 1.816 121.984 120.200 -0.052 0.000 2.072 607 E HA -0.190 4.167 4.350 0.013 0.000 0.191 607 E C 2.067 178.624 176.600 -0.073 0.000 0.985 607 E CA 1.073 57.441 56.400 -0.054 0.000 0.801 607 E CB -0.533 29.127 29.700 -0.067 0.000 0.750 607 E HN 0.547 nan 8.360 nan 0.000 0.452 608 Q N 0.811 120.514 119.800 -0.163 0.000 2.084 608 Q HA -0.048 4.300 4.340 0.013 0.000 0.202 608 Q C 2.317 178.335 176.000 0.029 0.000 0.978 608 Q CA 1.768 57.417 55.803 -0.257 0.000 0.844 608 Q CB -0.240 28.148 28.738 -0.583 0.000 0.898 608 Q HN 0.438 nan 8.270 nan 0.000 0.426 609 A N 0.954 123.800 122.820 0.043 0.000 1.898 609 A HA -0.087 4.241 4.320 0.013 0.000 0.216 609 A C 2.277 179.951 177.584 0.150 0.000 1.181 609 A CA 1.486 53.604 52.037 0.135 0.000 0.620 609 A CB -0.751 18.323 19.000 0.123 0.000 0.819 609 A HN 0.393 nan 8.150 nan 0.000 0.442 610 A N 0.049 122.919 122.820 0.084 0.000 1.933 610 A HA -0.177 4.151 4.320 0.013 0.000 0.218 610 A C 1.814 179.416 177.584 0.030 0.000 1.175 610 A CA 2.132 54.200 52.037 0.051 0.000 0.628 610 A CB -0.644 18.371 19.000 0.025 0.000 0.814 610 A HN 0.563 nan 8.150 nan 0.000 0.444 611 D N 0.058 120.485 120.400 0.046 0.000 2.104 611 D HA -0.167 4.480 4.640 0.013 0.000 0.194 611 D C 1.723 178.001 176.300 -0.036 0.000 0.994 611 D CA 1.458 55.475 54.000 0.030 0.000 0.830 611 D CB -0.161 40.706 40.800 0.111 0.000 0.959 611 D HN 0.267 nan 8.370 nan 0.000 0.452 612 I N 0.473 121.051 120.570 0.014 0.000 2.208 612 I HA -0.132 4.045 4.170 0.013 0.000 0.245 612 I C 1.580 177.708 176.117 0.017 0.000 1.097 612 I CA 0.416 61.668 61.300 -0.081 0.000 1.363 612 I CB -1.445 36.659 38.000 0.173 0.000 1.051 612 I HN 0.217 nan 8.210 nan 0.000 0.413 616 T N 2.589 117.236 114.554 0.155 0.000 2.708 616 T HA -0.001 4.357 4.350 0.013 0.000 0.266 616 T C 2.267 177.088 174.700 0.202 0.000 1.037 616 T CA 1.705 64.003 62.100 0.330 0.000 1.146 616 T CB -0.488 68.606 68.868 0.377 0.000 0.865 616 T HN 0.503 nan 8.240 nan 0.000 0.435 617 A N 1.572 124.443 122.820 0.085 0.000 1.902 617 A HA -0.089 4.239 4.320 0.013 0.000 0.217 617 A C 2.285 179.914 177.584 0.075 0.000 1.181 617 A CA 1.703 53.773 52.037 0.055 0.000 0.623 617 A CB -0.608 18.384 19.000 -0.014 0.000 0.818 617 A HN 0.408 nan 8.150 nan 0.000 0.443 618 R N -0.305 120.236 120.500 0.069 0.000 2.152 618 R HA -0.083 4.265 4.340 0.013 0.000 0.232 618 R C 0.372 176.734 176.300 0.103 0.000 1.117 618 R CA 1.532 57.673 56.100 0.068 0.000 0.981 618 R CB -0.129 30.202 30.300 0.051 0.000 0.870 618 R HN 0.524 nan 8.270 nan 0.000 0.451 619 N N 0.319 119.111 118.700 0.153 0.000 2.235 619 N HA -0.029 4.719 4.740 0.013 0.000 0.231 619 N C 0.761 176.402 175.510 0.218 0.000 1.177 619 N CA -0.068 53.101 53.050 0.197 0.000 0.874 619 N CB 0.811 39.452 38.487 0.255 0.000 1.097 619 N HN 0.118 nan 8.380 nan 0.000 0.518 620 L N 2.504 123.835 121.223 0.180 0.000 2.017 620 L HA 0.057 4.405 4.340 0.013 0.000 0.208 620 L C -0.876 176.096 176.870 0.169 0.000 1.073 620 L CA 2.070 57.021 54.840 0.186 0.000 0.745 620 L CB -1.158 41.004 42.059 0.171 0.000 0.894 620 L HN -0.026 nan 8.230 nan 0.000 0.432 621 P HA -0.211 nan 4.420 nan 0.000 0.216 621 P C 1.684 179.095 177.300 0.185 0.000 1.150 621 P CA 1.396 64.584 63.100 0.147 0.000 0.837 621 P CB -0.228 31.550 31.700 0.129 0.000 0.786 622 F N 0.045 120.028 119.950 0.055 0.000 2.146 622 F HA -0.095 4.440 4.527 0.013 0.000 0.298 622 F C 1.938 177.761 175.800 0.038 0.000 1.096 622 F CA 1.261 59.286 58.000 0.042 0.000 1.275 622 F CB -0.991 38.033 39.000 0.040 0.000 1.008 622 F HN -0.250 nan 8.300 nan 0.000 0.480 623 L N -0.405 120.806 121.223 -0.020 0.000 2.056 623 L HA -0.220 4.127 4.340 0.013 0.000 0.207 623 L C 2.508 179.303 176.870 -0.125 0.000 1.078 623 L CA 1.254 56.009 54.840 -0.142 0.000 0.749 623 L CB -0.698 41.361 42.059 0.000 0.000 0.901 623 L HN 0.130 nan 8.230 nan 0.000 0.433 624 I N 0.006 120.568 120.570 -0.012 0.000 2.163 624 I HA -0.337 3.840 4.170 0.013 0.000 0.243 624 I C 2.577 178.669 176.117 -0.041 0.000 1.085 624 I CA 1.522 62.828 61.300 0.011 0.000 1.347 624 I CB -0.252 37.796 38.000 0.080 0.000 1.044 624 I HN 0.207 nan 8.210 nan 0.000 0.408 625 K N 0.545 120.914 120.400 -0.053 0.000 2.044 625 K HA -0.195 4.133 4.320 0.013 0.000 0.210 625 K C 1.889 178.404 176.600 -0.141 0.000 1.049 625 K CA 1.244 57.492 56.287 -0.065 0.000 0.927 625 K CB -0.134 32.357 32.500 -0.015 0.000 0.713 625 K HN 0.087 nan 8.250 nan 0.000 0.443 626 K N 0.888 121.115 120.400 -0.288 0.000 2.504 626 K HA -0.089 4.239 4.320 0.013 0.000 0.195 626 K C 0.704 177.192 176.600 -0.187 0.000 1.036 626 K CA 0.938 57.048 56.287 -0.296 0.000 0.984 626 K CB 0.005 32.205 32.500 -0.500 0.000 0.788 626 K HN 0.180 nan 8.250 nan 0.000 0.488 627 D N -0.370 119.945 120.400 -0.143 0.000 2.402 627 D HA 0.165 4.812 4.640 0.013 0.000 0.216 627 D C 1.255 177.516 176.300 -0.064 0.000 1.128 627 D CA 0.110 54.047 54.000 -0.104 0.000 0.833 627 D CB 0.391 41.129 40.800 -0.103 0.000 0.971 627 D HN 0.043 nan 8.370 nan 0.000 0.503 628 A N -0.140 122.646 122.820 -0.057 0.000 1.969 628 A HA -0.165 4.162 4.320 0.013 0.000 0.218 628 A C 1.997 179.565 177.584 -0.027 0.000 1.169 628 A CA 1.248 53.267 52.037 -0.030 0.000 0.635 628 A CB -0.178 18.808 19.000 -0.023 0.000 0.810 628 A HN 0.197 nan 8.150 nan 0.000 0.445 629 Q N -0.257 119.521 119.800 -0.036 0.000 2.165 629 Q HA -0.002 4.346 4.340 0.013 0.000 0.197 629 Q C 1.468 177.449 176.000 -0.033 0.000 0.952 629 Q CA 1.431 57.216 55.803 -0.030 0.000 0.848 629 Q CB -0.022 28.697 28.738 -0.032 0.000 0.931 629 Q HN 0.606 nan 8.270 nan 0.000 0.470 630 D N 0.662 121.035 120.400 -0.045 0.000 2.162 630 D HA -0.075 4.573 4.640 0.013 0.000 0.203 630 D C -0.270 176.006 176.300 -0.040 0.000 0.967 630 D CA 0.586 54.559 54.000 -0.046 0.000 0.840 630 D CB 0.161 40.923 40.800 -0.063 0.000 0.972 630 D HN 0.289 nan 8.370 nan 0.000 0.482 631 E N -0.028 120.148 120.200 -0.041 0.000 2.360 631 E HA -0.175 4.183 4.350 0.013 0.000 0.238 631 E C 0.971 177.549 176.600 -0.037 0.000 1.186 631 E CA 0.172 56.555 56.400 -0.029 0.000 0.719 631 E CB -1.783 27.912 29.700 -0.008 0.000 1.236 631 E HN 0.290 nan 8.360 nan 0.000 0.386 632 V N -3.637 116.238 119.914 -0.066 0.000 3.621 632 V HA 0.122 4.250 4.120 0.013 0.000 0.285 632 V C 1.851 177.870 176.094 -0.125 0.000 1.346 632 V CA 0.313 62.568 62.300 -0.075 0.000 1.104 632 V CB -0.139 31.639 31.823 -0.075 0.000 0.913 632 V HN 0.315 nan 8.190 nan 0.000 0.432 633 L N 0.351 121.468 121.223 -0.176 0.000 2.129 633 L HA -0.046 4.301 4.340 0.013 0.000 0.212 633 L C -0.052 176.586 176.870 -0.387 0.000 1.087 633 L CA 1.863 56.471 54.840 -0.387 0.000 0.757 633 L CB -1.445 40.325 42.059 -0.482 0.000 0.896 633 L HN 0.378 nan 8.230 nan 0.000 0.434 634 P HA -0.153 nan 4.420 nan 0.000 0.223 634 P C 1.658 178.994 177.300 0.060 0.000 1.144 634 P CA 1.104 64.276 63.100 0.120 0.000 0.783 634 P CB -0.413 31.356 31.700 0.115 0.000 0.771 635 C N -2.884 116.395 119.300 -0.035 0.000 2.449 635 C HA 0.037 4.505 4.460 0.013 0.000 0.283 635 C C 2.157 177.109 174.990 -0.063 0.000 1.453 635 C CA 0.105 59.101 59.018 -0.037 0.000 1.779 635 C CB -2.198 25.509 27.740 -0.055 0.000 1.779 635 C HN 0.099 nan 8.230 nan 0.000 0.546 636 L N -0.134 121.033 121.223 -0.093 0.000 2.567 636 L HA 0.143 4.491 4.340 0.013 0.000 0.225 636 L C 2.478 179.378 176.870 0.051 0.000 1.119 636 L CA 0.113 54.847 54.840 -0.177 0.000 0.871 636 L CB -0.433 41.452 42.059 -0.291 0.000 1.036 636 L HN 0.302 nan 8.230 nan 0.000 0.459 637 L N -0.744 120.640 121.223 0.268 0.000 2.017 637 L HA -0.181 4.166 4.340 0.013 0.000 0.208 637 L C 2.651 179.642 176.870 0.201 0.000 1.073 637 L CA 1.960 57.009 54.840 0.348 0.000 0.745 637 L CB -0.588 41.645 42.059 0.289 0.000 0.894 637 L HN 0.198 nan 8.230 nan 0.000 0.432 638 S N -0.128 115.637 115.700 0.108 0.000 2.353 638 S HA -0.067 4.410 4.470 0.013 0.000 0.222 638 S C -0.318 174.321 174.600 0.066 0.000 1.035 638 S CA 1.708 59.953 58.200 0.075 0.000 1.025 638 S CB -1.271 61.950 63.200 0.035 0.000 0.902 638 S HN 0.461 nan 8.310 nan 0.000 0.440 639 P HA -0.035 nan 4.420 nan 0.000 0.219 639 P C 1.014 178.368 177.300 0.090 0.000 1.150 639 P CA 0.932 64.017 63.100 -0.025 0.000 0.814 639 P CB -0.264 31.342 31.700 -0.156 0.000 0.787 640 F N 1.114 121.136 119.950 0.119 0.000 2.146 640 F HA -0.089 4.445 4.527 0.013 0.000 0.298 640 F C 2.593 178.442 175.800 0.082 0.000 1.096 640 F CA 0.875 58.944 58.000 0.115 0.000 1.275 640 F CB -1.547 37.546 39.000 0.154 0.000 1.008 640 F HN -0.073 nan 8.300 nan 0.000 0.480 641 S N 0.441 116.306 115.700 0.275 0.000 2.368 641 S HA -0.161 4.316 4.470 0.013 0.000 0.225 641 S C 2.292 177.041 174.600 0.249 0.000 1.030 641 S CA 1.048 59.363 58.200 0.190 0.000 0.999 641 S CB -0.626 62.684 63.200 0.184 0.000 0.844 641 S HN 0.281 nan 8.310 nan 0.000 0.459 642 L N 0.744 122.101 121.223 0.224 0.000 2.042 642 L HA -0.133 4.214 4.340 0.013 0.000 0.210 642 L C 2.456 179.459 176.870 0.221 0.000 1.076 642 L CA 0.939 55.903 54.840 0.206 0.000 0.749 642 L CB -0.600 41.539 42.059 0.132 0.000 0.893 642 L HN 0.295 nan 8.230 nan 0.000 0.432 643 L N 0.037 121.405 121.223 0.242 0.000 2.042 643 L HA -0.221 4.126 4.340 0.013 0.000 0.210 643 L C 2.338 179.301 176.870 0.154 0.000 1.076 643 L CA 1.719 56.715 54.840 0.260 0.000 0.749 643 L CB -0.456 41.764 42.059 0.268 0.000 0.893 643 L HN 0.114 nan 8.230 nan 0.000 0.432 644 L N -1.695 119.566 121.223 0.064 0.000 2.127 644 L HA -0.253 4.094 4.340 0.013 0.000 0.211 644 L C 2.294 179.051 176.870 -0.188 0.000 1.089 644 L CA 1.195 55.980 54.840 -0.091 0.000 0.757 644 L CB -0.674 41.271 42.059 -0.190 0.000 0.899 644 L HN 0.311 nan 8.230 nan 0.000 0.434 645 Y N -1.478 118.732 120.300 -0.151 0.000 2.509 645 Y HA -0.128 4.430 4.550 0.014 0.000 0.293 645 Y C 2.332 178.062 175.900 -0.283 0.000 1.133 645 Y CA 0.813 58.764 58.100 -0.248 0.000 1.283 645 Y CB -0.214 38.044 38.460 -0.337 0.000 1.001 645 Y HN 0.235 nan 8.280 nan 0.000 0.555 646 H N -0.856 118.280 119.070 0.111 0.000 2.551 646 H HA 0.281 4.844 4.556 0.012 0.000 0.271 646 H C 0.056 175.392 175.328 0.014 0.000 0.984 646 H CA 0.206 56.287 56.048 0.055 0.000 1.164 646 H CB 0.212 30.003 29.762 0.048 0.000 1.437 646 H HN 0.176 nan 8.280 nan 0.000 0.550 647 L N 2.076 123.338 121.223 0.066 0.000 2.309 647 L HA 0.327 4.675 4.340 0.013 0.000 0.282 647 L C -2.031 174.821 176.870 -0.031 0.000 1.036 647 L CA -1.882 52.967 54.840 0.015 0.000 0.806 647 L CB 1.759 43.813 42.059 -0.008 0.000 1.220 647 L HN -0.120 nan 8.230 nan 0.000 0.429 648 P HA 0.106 nan 4.420 nan 0.000 0.286 648 P C 0.505 177.751 177.300 -0.091 0.000 1.293 648 P CA -0.426 62.641 63.100 -0.054 0.000 0.770 648 P CB 0.554 32.234 31.700 -0.034 0.000 1.206 649 S N -1.002 114.631 115.700 -0.112 0.000 2.387 649 S HA -0.130 4.347 4.470 0.013 0.000 0.226 649 S C 1.881 176.432 174.600 -0.082 0.000 1.026 649 S CA 1.453 59.559 58.200 -0.157 0.000 0.972 649 S CB -1.887 61.198 63.200 -0.192 0.000 0.814 649 S HN 0.360 nan 8.310 nan 0.000 0.477 650 V N 0.589 120.478 119.914 -0.042 0.000 2.392 650 V HA -0.139 3.989 4.120 0.013 0.000 0.249 650 V C 2.229 178.322 176.094 -0.002 0.000 1.059 650 V CA 2.184 64.480 62.300 -0.007 0.000 1.051 650 V CB -1.509 30.311 31.823 -0.004 0.000 0.658 650 V HN 0.481 nan 8.190 nan 0.000 0.455 651 S N 0.728 116.416 115.700 -0.019 0.000 2.357 651 S HA 0.035 4.512 4.470 0.013 0.000 0.221 651 S C 1.947 176.538 174.600 -0.016 0.000 1.031 651 S CA 1.631 59.821 58.200 -0.017 0.000 0.982 651 S CB -0.357 62.830 63.200 -0.022 0.000 0.853 651 S HN 0.541 nan 8.310 nan 0.000 0.458 652 I N 2.116 122.664 120.570 -0.037 0.000 2.208 652 I HA -0.151 4.027 4.170 0.013 0.000 0.245 652 I C 2.385 178.552 176.117 0.082 0.000 1.097 652 I CA 1.523 62.808 61.300 -0.024 0.000 1.363 652 I CB -2.129 35.797 38.000 -0.124 0.000 1.051 652 I HN 0.267 nan 8.210 nan 0.000 0.413 653 T N 0.702 115.323 114.554 0.113 0.000 2.746 653 T HA -0.106 4.251 4.350 0.013 0.000 0.267 653 T C 2.145 176.905 174.700 0.099 0.000 1.039 653 T CA 1.702 63.921 62.100 0.200 0.000 1.142 653 T CB -0.133 68.855 68.868 0.200 0.000 0.866 653 T HN 0.287 nan 8.240 nan 0.000 0.444 654 S N 1.267 116.999 115.700 0.053 0.000 2.383 654 S HA 0.065 4.543 4.470 0.013 0.000 0.227 654 S C 2.004 176.613 174.600 0.015 0.000 1.026 654 S CA 0.751 58.968 58.200 0.028 0.000 0.981 654 S CB -0.375 62.833 63.200 0.014 0.000 0.818 654 S HN 0.348 nan 8.310 nan 0.000 0.472 655 L N 0.809 122.036 121.223 0.008 0.000 2.056 655 L HA -0.039 4.308 4.340 0.013 0.000 0.207 655 L C 2.205 179.071 176.870 -0.006 0.000 1.078 655 L CA 0.970 55.801 54.840 -0.015 0.000 0.749 655 L CB -0.502 41.531 42.059 -0.043 0.000 0.901 655 L HN 0.263 nan 8.230 nan 0.000 0.433 656 L N -0.848 120.387 121.223 0.020 0.000 2.093 656 L HA -0.170 4.177 4.340 0.013 0.000 0.208 656 L C 2.868 179.735 176.870 -0.006 0.000 1.085 656 L CA 1.046 55.891 54.840 0.008 0.000 0.755 656 L CB -0.457 41.620 42.059 0.031 0.000 0.904 656 L HN 0.182 nan 8.230 nan 0.000 0.435 657 R N -0.322 120.182 120.500 0.007 0.000 2.096 657 R HA -0.223 4.125 4.340 0.013 0.000 0.235 657 R C 2.269 178.570 176.300 0.001 0.000 1.127 657 R CA 1.580 57.681 56.100 0.002 0.000 0.968 657 R CB -0.247 30.060 30.300 0.013 0.000 0.861 657 R HN 0.311 nan 8.270 nan 0.000 0.440 658 Q N 0.841 120.643 119.800 0.002 0.000 2.119 658 Q HA -0.011 4.337 4.340 0.013 0.000 0.201 658 Q C 0.804 176.809 176.000 0.007 0.000 0.972 658 Q CA 1.032 56.838 55.803 0.005 0.000 0.847 658 Q CB -0.089 28.651 28.738 0.003 0.000 0.903 658 Q HN 0.193 nan 8.270 nan 0.000 0.433 662 L N 0.686 121.923 121.223 0.022 0.000 2.332 662 L HA 0.721 5.069 4.340 0.013 0.000 0.269 662 L C -1.742 175.144 176.870 0.026 0.000 1.016 662 L CA -2.043 52.815 54.840 0.029 0.000 0.809 662 L CB 0.761 42.845 42.059 0.042 0.000 1.280 662 L HN -0.024 nan 8.230 nan 0.000 0.447 663 P HA 0.032 nan 4.420 nan 0.000 0.261 663 P C 0.635 177.948 177.300 0.022 0.000 1.173 663 P CA 1.065 64.176 63.100 0.017 0.000 0.760 663 P CB 0.462 32.173 31.700 0.020 0.000 0.783 664 G N 1.498 110.301 108.800 0.006 0.000 2.213 664 G HA2 -0.261 3.706 3.960 0.013 0.000 0.236 664 G HA3 -0.261 3.706 3.960 0.013 0.000 0.236 664 G C 0.729 175.635 174.900 0.011 0.000 0.991 664 G CA 0.208 45.309 45.100 0.002 0.000 0.629 664 G HN 0.773 nan 8.290 nan 0.000 0.517 675 H N 1.342 120.406 119.070 -0.010 0.000 2.610 675 H HA 0.352 4.915 4.556 0.013 0.000 0.336 675 H C 0.287 175.612 175.328 -0.004 0.000 1.087 675 H CA -0.086 55.957 56.048 -0.009 0.000 1.405 675 H CB 1.824 31.583 29.762 -0.005 0.000 1.460 675 H HN -0.012 nan 8.280 nan 0.000 0.538 676 L N 3.366 124.628 121.223 0.064 0.000 3.168 676 L HA 0.106 4.454 4.340 0.013 0.000 0.277 676 L C 1.434 178.320 176.870 0.027 0.000 1.308 676 L CA -0.075 54.788 54.840 0.038 0.000 0.976 676 L CB 0.427 42.491 42.059 0.007 0.000 1.383 676 L HN 0.670 nan 8.230 nan 0.000 0.572 677 T N 0.564 115.145 114.554 0.045 0.000 2.652 677 T HA -0.235 4.122 4.350 0.013 0.000 0.267 677 T C 2.134 176.855 174.700 0.036 0.000 1.039 677 T CA 1.988 64.107 62.100 0.032 0.000 1.153 677 T CB 0.105 69.007 68.868 0.056 0.000 0.863 677 T HN 0.552 nan 8.240 nan 0.000 0.428 678 A N 0.800 123.649 122.820 0.049 0.000 1.908 678 A HA -0.080 4.248 4.320 0.013 0.000 0.218 678 A C 2.592 180.208 177.584 0.054 0.000 1.181 678 A CA 1.591 53.661 52.037 0.054 0.000 0.627 678 A CB -1.032 18.008 19.000 0.065 0.000 0.818 678 A HN 0.364 nan 8.150 nan 0.000 0.445 679 V N 0.118 120.060 119.914 0.048 0.000 2.244 679 V HA -0.231 3.896 4.120 0.013 0.000 0.244 679 V C 2.534 178.642 176.094 0.024 0.000 1.042 679 V CA 1.905 64.230 62.300 0.041 0.000 1.006 679 V CB -0.794 31.044 31.823 0.025 0.000 0.641 679 V HN 0.579 nan 8.190 nan 0.000 0.446 680 L N -0.352 120.877 121.223 0.010 0.000 2.187 680 L HA -0.223 4.125 4.340 0.013 0.000 0.213 680 L C 2.417 179.293 176.870 0.010 0.000 1.100 680 L CA 1.473 56.313 54.840 -0.000 0.000 0.765 680 L CB -0.559 41.491 42.059 -0.016 0.000 0.904 680 L HN 0.443 nan 8.230 nan 0.000 0.437 681 Q N -0.673 119.139 119.800 0.019 0.000 2.403 681 Q HA 0.038 4.385 4.340 0.013 0.000 0.203 681 Q C 0.484 176.506 176.000 0.036 0.000 0.932 681 Q CA -0.053 55.764 55.803 0.024 0.000 0.945 681 Q CB 0.162 28.914 28.738 0.024 0.000 1.045 681 Q HN 0.398 nan 8.270 nan 0.000 0.511 682 N N 0.780 119.509 118.700 0.048 0.000 2.400 682 N HA 0.081 4.829 4.740 0.013 0.000 0.288 682 N C 0.355 175.914 175.510 0.081 0.000 1.024 682 N CA -0.102 52.992 53.050 0.074 0.000 0.894 682 N CB 1.028 39.578 38.487 0.105 0.000 1.173 682 N HN -0.066 nan 8.380 nan 0.000 0.487 683 K N 2.131 122.587 120.400 0.094 0.000 2.044 683 K HA -0.187 4.141 4.320 0.013 0.000 0.210 683 K C 1.573 178.250 176.600 0.129 0.000 1.049 683 K CA 1.525 57.869 56.287 0.096 0.000 0.927 683 K CB -0.195 32.362 32.500 0.095 0.000 0.713 683 K HN 0.545 nan 8.250 nan 0.000 0.443 684 F N 1.316 121.292 119.950 0.043 0.000 2.113 684 F HA -0.067 4.467 4.527 0.012 0.000 0.297 684 F C 2.125 177.963 175.800 0.063 0.000 1.103 684 F CA 1.677 59.713 58.000 0.061 0.000 1.248 684 F CB -0.757 38.285 39.000 0.070 0.000 0.999 684 F HN -0.007 nan 8.300 nan 0.000 0.475 685 G N 1.009 109.798 108.800 -0.018 0.000 2.459 685 G HA2 -0.305 3.663 3.960 0.013 0.000 0.217 685 G HA3 -0.305 3.663 3.960 0.013 0.000 0.217 685 G C 1.602 176.414 174.900 -0.147 0.000 1.183 685 G CA 1.079 46.107 45.100 -0.121 0.000 0.776 685 G HN 0.440 nan 8.290 nan 0.000 0.552 686 L N 1.243 122.428 121.223 -0.063 0.000 1.989 686 L HA -0.055 4.292 4.340 0.013 0.000 0.211 686 L C 2.953 179.779 176.870 -0.074 0.000 1.071 686 L CA 2.650 57.462 54.840 -0.047 0.000 0.749 686 L CB -0.944 41.110 42.059 -0.008 0.000 0.890 686 L HN 0.196 nan 8.230 nan 0.000 0.431 687 S N -0.346 115.304 115.700 -0.083 0.000 2.365 687 S HA -0.219 4.259 4.470 0.013 0.000 0.225 687 S C 1.838 176.355 174.600 -0.138 0.000 1.039 687 S CA 1.733 59.887 58.200 -0.077 0.000 1.033 687 S CB -0.743 62.435 63.200 -0.037 0.000 0.887 687 S HN 0.506 nan 8.310 nan 0.000 0.447 688 L N 1.594 122.637 121.223 -0.299 0.000 2.046 688 L HA 0.005 4.353 4.340 0.013 0.000 0.208 688 L C 2.041 178.801 176.870 -0.183 0.000 1.077 688 L CA 1.461 56.109 54.840 -0.321 0.000 0.747 688 L CB -0.790 40.896 42.059 -0.622 0.000 0.896 688 L HN 0.312 nan 8.230 nan 0.000 0.432 689 L N -0.896 120.237 121.223 -0.149 0.000 2.046 689 L HA -0.172 4.176 4.340 0.013 0.000 0.208 689 L C 2.248 179.095 176.870 -0.038 0.000 1.077 689 L CA 1.811 56.605 54.840 -0.077 0.000 0.747 689 L CB -0.540 41.487 42.059 -0.053 0.000 0.896 689 L HN 0.311 nan 8.230 nan 0.000 0.432 690 L N -1.092 120.111 121.223 -0.032 0.000 2.093 690 L HA -0.172 4.176 4.340 0.013 0.000 0.208 690 L C 2.436 179.289 176.870 -0.029 0.000 1.085 690 L CA 0.499 55.336 54.840 -0.005 0.000 0.755 690 L CB -0.599 41.466 42.059 0.010 0.000 0.904 690 L HN 0.271 nan 8.230 nan 0.000 0.435 691 I N 0.012 120.552 120.570 -0.050 0.000 2.315 691 I HA -0.251 3.926 4.170 0.013 0.000 0.248 691 I C 2.491 178.552 176.117 -0.092 0.000 1.117 691 I CA 1.522 62.781 61.300 -0.068 0.000 1.404 691 I CB -0.998 36.966 38.000 -0.060 0.000 1.071 691 I HN 0.235 nan 8.210 nan 0.000 0.419 692 L N -0.085 121.098 121.223 -0.068 0.000 2.017 692 L HA -0.194 4.154 4.340 0.013 0.000 0.208 692 L C 2.637 179.533 176.870 0.043 0.000 1.073 692 L CA 1.192 56.009 54.840 -0.039 0.000 0.745 692 L CB -0.534 41.514 42.059 -0.019 0.000 0.894 692 L HN 0.165 nan 8.230 nan 0.000 0.432 693 L N -1.164 120.102 121.223 0.072 0.000 2.012 693 L HA -0.257 4.090 4.340 0.013 0.000 0.210 693 L C 2.835 179.755 176.870 0.084 0.000 1.073 693 L CA 1.452 56.385 54.840 0.156 0.000 0.748 693 L CB -0.731 41.361 42.059 0.054 0.000 0.891 693 L HN 0.261 nan 8.230 nan 0.000 0.431 694 S N -0.041 115.641 115.700 -0.031 0.000 2.359 694 S HA -0.252 4.226 4.470 0.013 0.000 0.224 694 S C 2.167 176.696 174.600 -0.118 0.000 1.035 694 S CA 1.759 59.912 58.200 -0.078 0.000 1.018 694 S CB -0.138 63.013 63.200 -0.081 0.000 0.876 694 S HN 0.319 nan 8.310 nan 0.000 0.448 695 R N 0.882 121.273 120.500 -0.182 0.000 2.092 695 R HA 0.080 4.427 4.340 0.013 0.000 0.231 695 R C 2.273 178.398 176.300 -0.292 0.000 1.119 695 R CA 1.968 57.902 56.100 -0.277 0.000 0.970 695 R CB -1.399 28.681 30.300 -0.366 0.000 0.864 695 R HN 0.414 nan 8.270 nan 0.000 0.440 696 G N 0.190 108.805 108.800 -0.308 0.000 2.418 696 G HA2 -0.331 3.637 3.960 0.013 0.000 0.217 696 G HA3 -0.331 3.637 3.960 0.013 0.000 0.217 696 G C 1.362 175.887 174.900 -0.625 0.000 1.158 696 G CA 0.973 45.590 45.100 -0.806 0.000 0.771 696 G HN 0.506 nan 8.290 nan 0.000 0.545 697 E N 1.466 121.571 120.200 -0.158 0.000 2.038 697 E HA -0.155 4.203 4.350 0.013 0.000 0.195 697 E C 1.991 178.514 176.600 -0.128 0.000 1.000 697 E CA 1.786 58.156 56.400 -0.050 0.000 0.803 697 E CB -0.477 29.221 29.700 -0.005 0.000 0.750 697 E HN 0.313 nan 8.360 nan 0.000 0.448 698 D N 0.385 120.703 120.400 -0.136 0.000 2.127 698 D HA -0.219 4.429 4.640 0.013 0.000 0.190 698 D C 2.139 178.352 176.300 -0.146 0.000 1.000 698 D CA 1.676 55.608 54.000 -0.113 0.000 0.839 698 D CB -0.556 40.186 40.800 -0.096 0.000 0.955 698 D HN 0.273 nan 8.370 nan 0.000 0.446 699 L N 0.436 121.524 121.223 -0.226 0.000 2.131 699 L HA -0.192 4.155 4.340 0.013 0.000 0.210 699 L C 2.487 179.220 176.870 -0.228 0.000 1.092 699 L CA 0.945 55.645 54.840 -0.233 0.000 0.759 699 L CB -0.263 41.612 42.059 -0.307 0.000 0.903 699 L HN 0.029 nan 8.230 nan 0.000 0.435 700 Q N -0.807 118.825 119.800 -0.281 0.000 2.187 700 Q HA -0.031 4.317 4.340 0.013 0.000 0.199 700 Q C 2.244 178.189 176.000 -0.091 0.000 0.957 700 Q CA 0.964 56.649 55.803 -0.196 0.000 0.857 700 Q CB -0.157 28.463 28.738 -0.196 0.000 0.929 700 Q HN 0.365 nan 8.270 nan 0.000 0.453 701 S N 1.719 117.370 115.700 -0.081 0.000 2.603 701 S HA -0.020 4.457 4.470 0.013 0.000 0.229 701 S C 0.923 175.494 174.600 -0.049 0.000 0.972 701 S CA 0.300 58.470 58.200 -0.050 0.000 0.935 701 S CB -0.357 62.817 63.200 -0.043 0.000 0.769 701 S HN 0.507 nan 8.310 nan 0.000 0.536 712 N N 1.101 119.891 118.700 0.151 0.000 2.270 712 N HA -0.074 4.674 4.740 0.013 0.000 0.181 712 N C 1.189 176.783 175.510 0.140 0.000 1.016 712 N CA 1.945 55.085 53.050 0.150 0.000 0.870 712 N CB -0.514 38.042 38.487 0.116 0.000 0.979 712 N HN 0.459 nan 8.380 nan 0.000 0.431 713 Q N -0.487 119.393 119.800 0.133 0.000 2.084 713 Q HA -0.112 4.235 4.340 0.013 0.000 0.202 713 Q C 1.763 177.840 176.000 0.128 0.000 0.978 713 Q CA 1.417 57.287 55.803 0.112 0.000 0.844 713 Q CB -0.507 28.294 28.738 0.103 0.000 0.898 713 Q HN 0.606 nan 8.270 nan 0.000 0.426 714 W N 1.489 122.786 121.300 -0.005 0.000 2.363 714 W HA -0.168 4.500 4.660 0.014 0.000 0.296 714 W C 1.189 177.654 176.519 -0.089 0.000 1.212 714 W CA 1.647 58.968 57.345 -0.040 0.000 1.260 714 W CB -0.169 29.275 29.460 -0.028 0.000 1.131 714 W HN 0.108 nan 8.180 nan 0.000 0.530 715 T N 1.040 115.529 114.554 -0.110 0.000 2.833 715 T HA -0.273 4.085 4.350 0.013 0.000 0.269 715 T C 1.381 175.906 174.700 -0.292 0.000 1.054 715 T CA 2.082 64.016 62.100 -0.277 0.000 1.135 715 T CB -0.294 68.648 68.868 0.124 0.000 0.869 715 T HN 0.166 nan 8.240 nan 0.000 0.466 716 E N 1.421 121.585 120.200 -0.060 0.000 2.072 716 E HA -0.064 4.293 4.350 0.013 0.000 0.191 716 E C 1.180 177.720 176.600 -0.100 0.000 0.985 716 E CA 0.601 57.024 56.400 0.039 0.000 0.801 716 E CB -0.413 29.312 29.700 0.042 0.000 0.750 716 E HN 0.461 nan 8.360 nan 0.000 0.452 722 T N -0.865 113.620 114.554 -0.115 0.000 2.821 722 T HA -0.091 4.267 4.350 0.013 0.000 0.267 722 T C 1.869 176.493 174.700 -0.125 0.000 1.046 722 T CA 1.420 63.419 62.100 -0.167 0.000 1.139 722 T CB -0.460 68.337 68.868 -0.117 0.000 0.871 722 T HN 0.412 nan 8.240 nan 0.000 0.454 723 R N 0.844 121.309 120.500 -0.059 0.000 2.083 723 R HA -0.110 4.237 4.340 0.013 0.000 0.237 723 R C 2.662 178.910 176.300 -0.086 0.000 1.137 723 R CA 1.877 57.946 56.100 -0.052 0.000 0.951 723 R CB -0.335 29.951 30.300 -0.023 0.000 0.851 723 R HN 0.446 nan 8.270 nan 0.000 0.434 724 E N 0.940 121.085 120.200 -0.091 0.000 2.107 724 E HA -0.084 4.273 4.350 0.013 0.000 0.191 724 E C 1.928 178.453 176.600 -0.125 0.000 0.982 724 E CA 0.971 57.303 56.400 -0.113 0.000 0.809 724 E CB -0.171 29.477 29.700 -0.087 0.000 0.756 724 E HN 0.243 nan 8.360 nan 0.000 0.459 725 L N -0.016 121.131 121.223 -0.128 0.000 2.131 725 L HA -0.130 4.218 4.340 0.013 0.000 0.210 725 L C 2.462 179.244 176.870 -0.146 0.000 1.092 725 L CA 0.770 55.526 54.840 -0.140 0.000 0.759 725 L CB -0.355 41.588 42.059 -0.193 0.000 0.903 725 L HN 0.207 nan 8.230 nan 0.000 0.435 726 L N -0.632 120.502 121.223 -0.149 0.000 2.093 726 L HA -0.192 4.156 4.340 0.013 0.000 0.208 726 L C 2.876 179.686 176.870 -0.101 0.000 1.085 726 L CA 1.083 55.849 54.840 -0.123 0.000 0.755 726 L CB -0.384 41.611 42.059 -0.107 0.000 0.904 726 L HN 0.260 nan 8.230 nan 0.000 0.435 727 R N 0.549 120.981 120.500 -0.114 0.000 2.057 727 R HA -0.114 4.234 4.340 0.013 0.000 0.229 727 R C 1.017 177.245 176.300 -0.119 0.000 1.136 727 R CA 0.520 56.546 56.100 -0.123 0.000 0.952 727 R CB -0.264 29.926 30.300 -0.183 0.000 0.848 727 R HN 0.105 nan 8.270 nan 0.000 0.430 728 I N 3.325 123.816 120.570 -0.132 0.000 2.906 728 I HA -0.033 4.145 4.170 0.013 0.000 0.301 728 I C -2.275 173.801 176.117 -0.068 0.000 1.221 728 I CA -1.466 59.772 61.300 -0.103 0.000 1.435 728 I CB 0.637 38.584 38.000 -0.088 0.000 1.345 728 I HN 0.147 nan 8.210 nan 0.000 0.558 729 P HA 0.022 nan 4.420 nan 0.000 0.268 729 P C -0.008 177.276 177.300 -0.028 0.000 1.204 729 P CA -0.034 63.046 63.100 -0.034 0.000 0.768 729 P CB 0.493 32.180 31.700 -0.022 0.000 0.842 730 Q N 2.595 122.381 119.800 -0.024 0.000 2.112 730 Q HA -0.227 4.120 4.340 0.013 0.000 0.206 730 Q C 1.918 177.912 176.000 -0.011 0.000 0.987 730 Q CA 2.092 57.884 55.803 -0.019 0.000 0.858 730 Q CB -0.554 28.175 28.738 -0.015 0.000 0.905 730 Q HN 0.574 nan 8.270 nan 0.000 0.420 731 A N 0.759 123.574 122.820 -0.008 0.000 2.070 731 A HA -0.039 4.289 4.320 0.013 0.000 0.220 731 A C 2.171 179.754 177.584 -0.001 0.000 1.159 731 A CA 1.451 53.486 52.037 -0.003 0.000 0.656 731 A CB -0.371 18.628 19.000 -0.002 0.000 0.800 731 A HN 0.387 nan 8.150 nan 0.000 0.453 732 A N -0.696 122.122 122.820 -0.005 0.000 2.021 732 A HA 0.356 4.684 4.320 0.013 0.000 0.216 732 A C 0.995 178.579 177.584 0.000 0.000 1.163 732 A CA -0.112 51.924 52.037 -0.002 0.000 0.676 732 A CB -0.323 18.673 19.000 -0.006 0.000 0.818 732 A HN 0.418 nan 8.150 nan 0.000 0.453 733 L N 0.973 122.193 121.223 -0.004 0.000 2.525 733 L HA 0.210 4.557 4.340 0.013 0.000 0.278 733 L C 0.998 177.873 176.870 0.008 0.000 1.218 733 L CA -0.424 54.415 54.840 -0.001 0.000 0.878 733 L CB 0.538 42.594 42.059 -0.005 0.000 1.127 733 L HN 0.383 nan 8.230 nan 0.000 0.492 734 A N 4.903 127.731 122.820 0.014 0.000 2.386 734 A HA 0.144 4.472 4.320 0.013 0.000 0.246 734 A C 0.165 177.762 177.584 0.022 0.000 1.089 734 A CA -0.316 51.734 52.037 0.022 0.000 0.790 734 A CB 0.253 19.271 19.000 0.031 0.000 1.042 734 A HN 0.725 nan 8.150 nan 0.000 0.497 735 K N 1.757 122.172 120.400 0.026 0.000 2.273 735 K HA 0.311 4.639 4.320 0.013 0.000 0.287 735 K C -2.591 174.028 176.600 0.032 0.000 1.089 735 K CA -1.527 54.776 56.287 0.026 0.000 0.909 735 K CB 0.209 32.724 32.500 0.025 0.000 1.123 735 K HN 0.316 nan 8.250 nan 0.000 0.473 736 P HA 0.014 nan 4.420 nan 0.000 0.268 736 P C 0.636 177.957 177.300 0.036 0.000 1.205 736 P CA -0.032 63.086 63.100 0.031 0.000 0.771 736 P CB 0.605 32.322 31.700 0.029 0.000 0.858 737 I N 0.293 120.889 120.570 0.044 0.000 2.179 737 I HA -0.172 4.006 4.170 0.013 0.000 0.242 737 I C 1.077 177.220 176.117 0.043 0.000 1.088 737 I CA 1.612 62.943 61.300 0.051 0.000 1.357 737 I CB -0.257 37.785 38.000 0.071 0.000 1.051 737 I HN 0.421 nan 8.210 nan 0.000 0.409 738 S N -0.080 115.643 115.700 0.039 0.000 2.564 738 S HA 0.660 5.138 4.470 0.013 0.000 0.274 738 S C -0.759 173.859 174.600 0.030 0.000 1.124 738 S CA -0.831 57.389 58.200 0.035 0.000 0.869 738 S CB 2.216 65.440 63.200 0.040 0.000 1.105 738 S HN 0.083 nan 8.310 nan 0.000 0.472 739 I N 1.995 122.582 120.570 0.029 0.000 2.405 739 I HA 0.354 4.532 4.170 0.013 0.000 0.280 739 I C -2.557 173.572 176.117 0.020 0.000 1.027 739 I CA -2.207 59.109 61.300 0.028 0.000 1.161 739 I CB 1.404 39.425 38.000 0.033 0.000 1.300 739 I HN 0.427 nan 8.210 nan 0.000 0.463 740 P HA -0.001 nan 4.420 nan 0.000 0.264 740 P C 1.098 178.393 177.300 -0.007 0.000 1.183 740 P CA 0.087 63.188 63.100 0.001 0.000 0.763 740 P CB 0.573 32.260 31.700 -0.021 0.000 0.807 741 T N -1.676 112.876 114.554 -0.003 0.000 3.023 741 T HA -0.117 4.241 4.350 0.013 0.000 0.266 741 T C 1.089 175.776 174.700 -0.021 0.000 1.093 741 T CA 0.784 62.882 62.100 -0.005 0.000 1.129 741 T CB -0.624 68.245 68.868 0.002 0.000 0.899 741 T HN 0.428 nan 8.240 nan 0.000 0.491 742 N N 1.335 120.012 118.700 -0.037 0.000 2.383 742 N HA 0.110 4.858 4.740 0.013 0.000 0.192 742 N C 1.509 176.948 175.510 -0.119 0.000 1.141 742 N CA -0.055 52.960 53.050 -0.058 0.000 0.851 742 N CB -0.708 37.750 38.487 -0.049 0.000 0.976 742 N HN 0.381 nan 8.380 nan 0.000 0.465 743 L N -0.064 121.070 121.223 -0.147 0.000 2.017 743 L HA -0.121 4.227 4.340 0.013 0.000 0.208 743 L C 2.045 178.700 176.870 -0.357 0.000 1.073 743 L CA 0.991 55.632 54.840 -0.332 0.000 0.745 743 L CB -0.410 41.518 42.059 -0.217 0.000 0.894 743 L HN 0.040 nan 8.230 nan 0.000 0.432 744 V N -0.751 119.111 119.914 -0.086 0.000 2.282 744 V HA -0.345 3.783 4.120 0.013 0.000 0.249 744 V C 2.737 178.831 176.094 -0.000 0.000 1.057 744 V CA 2.134 64.455 62.300 0.034 0.000 1.032 744 V CB -0.548 31.307 31.823 0.053 0.000 0.645 744 V HN 0.490 nan 8.190 nan 0.000 0.447 745 S N -0.342 115.332 115.700 -0.043 0.000 2.382 745 S HA -0.200 4.278 4.470 0.013 0.000 0.228 745 S C 1.937 176.508 174.600 -0.047 0.000 1.027 745 S CA 1.970 60.149 58.200 -0.035 0.000 0.991 745 S CB -0.355 62.822 63.200 -0.037 0.000 0.823 745 S HN 0.447 nan 8.310 nan 0.000 0.469 746 L N 0.656 121.804 121.223 -0.125 0.000 1.994 746 L HA 0.077 4.424 4.340 0.013 0.000 0.208 746 L C 1.856 178.748 176.870 0.036 0.000 1.071 746 L CA 2.052 56.832 54.840 -0.099 0.000 0.745 746 L CB -1.058 40.830 42.059 -0.285 0.000 0.892 746 L HN 0.327 nan 8.230 nan 0.000 0.431 747 F N -0.302 119.710 119.950 0.102 0.000 2.293 747 F HA -0.056 4.479 4.527 0.013 0.000 0.300 747 F C 2.639 178.480 175.800 0.067 0.000 1.086 747 F CA 1.024 59.089 58.000 0.108 0.000 1.375 747 F CB -1.461 37.574 39.000 0.058 0.000 1.045 747 F HN 0.066 nan 8.300 nan 0.000 0.516 748 S N 0.008 115.810 115.700 0.169 0.000 2.400 748 S HA -0.188 4.290 4.470 0.013 0.000 0.232 748 S C 2.086 176.661 174.600 -0.042 0.000 1.025 748 S CA 1.042 59.280 58.200 0.064 0.000 0.993 748 S CB -0.262 62.954 63.200 0.027 0.000 0.808 748 S HN 0.388 nan 8.310 nan 0.000 0.478 749 R N -0.075 120.316 120.500 -0.182 0.000 2.096 749 R HA -0.083 4.264 4.340 0.013 0.000 0.235 749 R C 1.220 177.095 176.300 -0.708 0.000 1.127 749 R CA 1.458 57.243 56.100 -0.525 0.000 0.968 749 R CB -0.331 29.487 30.300 -0.803 0.000 0.861 749 R HN 0.536 nan 8.270 nan 0.000 0.440 750 Y N -1.138 119.138 120.300 -0.041 0.000 2.467 750 Y HA 0.355 4.913 4.550 0.012 0.000 0.250 750 Y C 0.171 176.159 175.900 0.146 0.000 1.155 750 Y CA -0.453 57.614 58.100 -0.055 0.000 1.249 750 Y CB 0.862 39.010 38.460 -0.521 0.000 1.146 750 Y HN -0.252 nan 8.280 nan 0.000 0.524 751 V N 0.734 120.765 119.914 0.194 0.000 3.012 751 V HA 0.210 4.337 4.120 0.013 0.000 0.307 751 V C -0.835 175.317 176.094 0.096 0.000 1.166 751 V CA -1.444 60.953 62.300 0.160 0.000 0.974 751 V CB 2.473 34.375 31.823 0.131 0.000 1.040 751 V HN 0.231 nan 8.190 nan 0.000 0.428 752 D N 2.584 123.028 120.400 0.074 0.000 2.414 752 D HA 0.226 4.874 4.640 0.013 0.000 0.259 752 D C 1.027 177.350 176.300 0.038 0.000 1.269 752 D CA -0.440 53.589 54.000 0.048 0.000 1.028 752 D CB 0.760 41.582 40.800 0.037 0.000 1.093 752 D HN 0.281 nan 8.370 nan 0.000 0.545 753 R N -0.922 119.595 120.500 0.029 0.000 2.075 753 R HA -0.115 4.232 4.340 0.013 0.000 0.232 753 R C 2.162 178.473 176.300 0.019 0.000 1.126 753 R CA 1.681 57.796 56.100 0.025 0.000 0.963 753 R CB -0.595 29.716 30.300 0.019 0.000 0.858 753 R HN 0.514 nan 8.270 nan 0.000 0.435 754 Q N 0.100 119.908 119.800 0.013 0.000 2.061 754 Q HA -0.113 4.235 4.340 0.013 0.000 0.204 754 Q C 1.872 177.872 176.000 0.000 0.000 0.984 754 Q CA 1.946 57.752 55.803 0.006 0.000 0.846 754 Q CB -0.076 28.665 28.738 0.004 0.000 0.902 754 Q HN 0.266 nan 8.270 nan 0.000 0.421 755 K N -0.242 120.158 120.400 -0.000 0.000 2.103 755 K HA -0.060 4.268 4.320 0.013 0.000 0.204 755 K C 1.888 178.474 176.600 -0.024 0.000 1.052 755 K CA 0.601 56.877 56.287 -0.017 0.000 0.945 755 K CB -0.205 32.285 32.500 -0.015 0.000 0.722 755 K HN 0.066 nan 8.250 nan 0.000 0.443 756 L N 2.375 123.601 121.223 0.005 0.000 2.043 756 L HA -0.238 4.110 4.340 0.013 0.000 0.212 756 L C 1.180 178.062 176.870 0.020 0.000 1.075 756 L CA 1.898 56.754 54.840 0.027 0.000 0.752 756 L CB -0.723 41.372 42.059 0.061 0.000 0.891 756 L HN 0.188 nan 8.230 nan 0.000 0.432 757 N N -0.930 117.778 118.700 0.013 0.000 2.120 757 N HA -0.198 4.549 4.740 0.013 0.000 0.188 757 N C 1.892 177.400 175.510 -0.003 0.000 1.024 757 N CA 1.478 54.535 53.050 0.011 0.000 0.852 757 N CB -0.316 38.176 38.487 0.008 0.000 1.003 757 N HN 0.331 nan 8.380 nan 0.000 0.424 758 L N 0.802 122.014 121.223 -0.019 0.000 1.990 758 L HA -0.216 4.132 4.340 0.013 0.000 0.213 758 L C 2.220 179.061 176.870 -0.048 0.000 1.072 758 L CA 1.245 56.064 54.840 -0.034 0.000 0.755 758 L CB -0.665 41.366 42.059 -0.047 0.000 0.889 758 L HN 0.221 nan 8.230 nan 0.000 0.432 759 L N -0.534 120.641 121.223 -0.080 0.000 2.012 759 L HA -0.249 4.098 4.340 0.013 0.000 0.210 759 L C 2.609 179.469 176.870 -0.016 0.000 1.073 759 L CA 1.462 56.235 54.840 -0.113 0.000 0.748 759 L CB -0.623 41.275 42.059 -0.269 0.000 0.891 759 L HN 0.289 nan 8.230 nan 0.000 0.431 760 E N -0.479 119.737 120.200 0.027 0.000 2.049 760 E HA -0.233 4.125 4.350 0.013 0.000 0.198 760 E C 2.112 178.731 176.600 0.031 0.000 1.007 760 E CA 2.025 58.457 56.400 0.053 0.000 0.809 760 E CB -0.258 29.474 29.700 0.053 0.000 0.749 760 E HN 0.478 nan 8.360 nan 0.000 0.450 761 T N 1.016 115.579 114.554 0.014 0.000 2.622 761 T HA -0.199 4.158 4.350 0.013 0.000 0.266 761 T C 1.843 176.546 174.700 0.005 0.000 1.047 761 T CA 1.486 63.591 62.100 0.008 0.000 1.159 761 T CB -0.204 68.665 68.868 0.001 0.000 0.863 761 T HN 0.098 nan 8.240 nan 0.000 0.422 762 K N 0.408 120.804 120.400 -0.007 0.000 2.044 762 K HA -0.043 4.284 4.320 0.013 0.000 0.210 762 K C 1.624 178.224 176.600 0.000 0.000 1.049 762 K CA 1.310 57.590 56.287 -0.013 0.000 0.927 762 K CB -0.226 32.252 32.500 -0.037 0.000 0.713 762 K HN 0.291 nan 8.250 nan 0.000 0.443 763 L N 0.640 121.872 121.223 0.014 0.000 2.700 763 L HA 0.107 4.455 4.340 0.013 0.000 0.234 763 L C -0.338 176.556 176.870 0.041 0.000 1.156 763 L CA -0.205 54.656 54.840 0.034 0.000 0.946 763 L CB 0.212 42.310 42.059 0.065 0.000 1.216 763 L HN 0.217 nan 8.230 nan 0.000 0.493 764 Q N 0.750 120.569 119.800 0.032 0.000 2.431 764 Q HA -0.211 4.137 4.340 0.013 0.000 0.344 764 Q C -0.472 175.553 176.000 0.042 0.000 1.384 764 Q CA 0.492 56.313 55.803 0.031 0.000 0.984 764 Q CB -1.075 27.678 28.738 0.025 0.000 1.204 764 Q HN 0.223 nan 8.270 nan 0.000 0.392 765 L N -0.826 120.430 121.223 0.054 0.000 2.439 765 L HA 0.617 4.965 4.340 0.013 0.000 0.261 765 L C 0.150 177.050 176.870 0.050 0.000 1.153 765 L CA 0.006 54.887 54.840 0.068 0.000 0.808 765 L CB 1.417 43.542 42.059 0.111 0.000 1.126 765 L HN 0.234 nan 8.230 nan 0.000 0.460 766 V N 0.000 119.940 119.914 0.043 0.000 2.409 766 V HA 0.000 4.128 4.120 0.013 0.000 0.244 766 V CA 0.000 62.318 62.300 0.030 0.000 1.235 766 V CB 0.000 31.836 31.823 0.022 0.000 1.184 766 V HN 0.000 nan 8.190 nan 0.000 0.556