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 3jwq_1_B DATA FIRST_RESID 536 DATA SEQUENCE ETRELQSLAA AVVPSAQTLK ITDFSFSDFE LSDLETALCT IRMFTDLNLV DATA SEQUENCE QNFQMKHEVL CRWILSVKKN YRKNVAYHNW RHAFNTAQCM FAALKAGKIQ DATA SEQUENCE NKLTDLEILA LLIAALSHDL DHRGVNNSYI QRSEHPLAQL YCHSIMEHHH DATA SEQUENCE FDQCLMILNS PGNQILSGLS IEEYKTTLKI IKQAILATDL ALYIKRRGEF DATA SEQUENCE FELIRKNQFN LEDPHQKELF LAMLMTACDL SAITKPWPIQ QRIAELVATE DATA SEQUENCE FWEQGDLERT VLQQQPIPMM DRNKRDELPK LQVGFIDFVC TQLYEALTHV DATA SEQUENCE SEDCFPLLDG CRKNRQKWQA LAEQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 536 E HA 0.000 nan 4.350 nan 0.000 0.291 536 E C 0.000 176.571 176.600 -0.049 0.000 1.382 536 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 536 E CB 0.000 29.667 29.700 -0.054 0.000 0.812 537 T N 1.920 116.451 114.554 -0.039 0.000 2.946 537 T HA -0.180 4.176 4.350 0.010 0.000 0.271 537 T C 1.725 176.406 174.700 -0.032 0.000 1.104 537 T CA 1.844 63.924 62.100 -0.034 0.000 1.114 537 T CB -0.411 68.441 68.868 -0.025 0.000 0.867 537 T HN 0.346 nan 8.240 nan 0.000 0.513 538 R N 1.413 121.893 120.500 -0.033 0.000 2.100 538 R HA 0.155 4.501 4.340 0.010 0.000 0.220 538 R C 2.223 178.501 176.300 -0.037 0.000 1.091 538 R CA 1.064 57.146 56.100 -0.031 0.000 0.986 538 R CB -0.350 29.933 30.300 -0.028 0.000 0.888 538 R HN 0.345 nan 8.270 nan 0.000 0.444 539 E N 0.911 121.082 120.200 -0.049 0.000 2.110 539 E HA -0.181 4.175 4.350 0.010 0.000 0.193 539 E C 1.884 178.447 176.600 -0.061 0.000 0.988 539 E CA 0.911 57.274 56.400 -0.061 0.000 0.804 539 E CB 0.043 29.694 29.700 -0.082 0.000 0.745 539 E HN 0.281 nan 8.360 nan 0.000 0.458 540 L N 1.136 122.324 121.223 -0.059 0.000 2.017 540 L HA -0.194 4.152 4.340 0.010 0.000 0.208 540 L C 2.140 178.989 176.870 -0.036 0.000 1.073 540 L CA 1.845 56.651 54.840 -0.055 0.000 0.745 540 L CB -0.429 41.598 42.059 -0.052 0.000 0.894 540 L HN 0.103 nan 8.230 nan 0.000 0.432 541 Q N -1.245 118.540 119.800 -0.025 0.000 2.119 541 Q HA -0.151 4.195 4.340 0.010 0.000 0.201 541 Q C 2.321 178.318 176.000 -0.006 0.000 0.972 541 Q CA 1.664 57.461 55.803 -0.010 0.000 0.847 541 Q CB -0.058 28.675 28.738 -0.009 0.000 0.903 541 Q HN 0.519 nan 8.270 nan 0.000 0.433 542 S N 0.465 116.156 115.700 -0.016 0.000 2.359 542 S HA -0.155 4.321 4.470 0.010 0.000 0.224 542 S C 1.688 176.285 174.600 -0.004 0.000 1.035 542 S CA 1.122 59.314 58.200 -0.013 0.000 1.018 542 S CB -0.217 62.968 63.200 -0.026 0.000 0.876 542 S HN 0.288 nan 8.310 nan 0.000 0.448 543 L N 1.358 122.572 121.223 -0.015 0.000 2.095 543 L HA 0.214 4.560 4.340 0.010 0.000 0.204 543 L C 2.223 179.113 176.870 0.034 0.000 1.080 543 L CA 1.703 56.537 54.840 -0.009 0.000 0.759 543 L CB -0.890 41.139 42.059 -0.050 0.000 0.914 543 L HN 0.224 nan 8.230 nan 0.000 0.439 544 A N -0.729 122.111 122.820 0.033 0.000 2.014 544 A HA 0.088 4.414 4.320 0.010 0.000 0.218 544 A C 2.300 179.988 177.584 0.173 0.000 1.163 544 A CA 1.319 53.429 52.037 0.121 0.000 0.652 544 A CB -0.789 18.255 19.000 0.074 0.000 0.808 544 A HN 0.519 nan 8.150 nan 0.000 0.449 545 A N -0.484 122.387 122.820 0.084 0.000 2.081 545 A HA 0.596 4.922 4.320 0.010 0.000 0.214 545 A C 1.465 179.075 177.584 0.044 0.000 1.158 545 A CA 0.735 52.803 52.037 0.052 0.000 0.724 545 A CB -0.693 18.323 19.000 0.026 0.000 0.826 545 A HN 0.909 nan 8.150 nan 0.000 0.463 546 A N -0.100 122.753 122.820 0.054 0.000 2.466 546 A HA 0.464 4.790 4.320 0.010 0.000 0.238 546 A C 0.234 177.843 177.584 0.041 0.000 1.074 546 A CA -0.124 51.937 52.037 0.040 0.000 0.774 546 A CB 0.027 19.048 19.000 0.036 0.000 1.015 546 A HN 0.414 nan 8.150 nan 0.000 0.498 547 V N 2.443 122.372 119.914 0.024 0.000 2.530 547 V HA 0.197 4.324 4.120 0.010 0.000 0.282 547 V C 0.172 176.285 176.094 0.031 0.000 1.048 547 V CA -0.291 62.020 62.300 0.018 0.000 0.997 547 V CB 1.197 33.026 31.823 0.010 0.000 0.987 547 V HN 0.550 nan 8.190 nan 0.000 0.477 548 V N 7.719 127.655 119.914 0.037 0.000 2.368 548 V HA 0.253 4.379 4.120 0.010 0.000 0.266 548 V C -1.773 174.342 176.094 0.036 0.000 1.045 548 V CA -1.487 60.842 62.300 0.048 0.000 0.899 548 V CB 0.596 32.461 31.823 0.070 0.000 1.006 548 V HN 0.804 nan 8.190 nan 0.000 0.470 549 P HA 0.130 nan 4.420 nan 0.000 0.270 549 P C 0.236 177.555 177.300 0.030 0.000 1.227 549 P CA -0.068 63.051 63.100 0.031 0.000 0.788 549 P CB 0.319 32.040 31.700 0.035 0.000 0.926 550 S N -0.099 115.619 115.700 0.031 0.000 2.608 550 S HA 0.362 4.838 4.470 0.010 0.000 0.261 550 S C 1.352 175.971 174.600 0.031 0.000 1.314 550 S CA -0.051 58.169 58.200 0.034 0.000 0.992 550 S CB 0.450 63.672 63.200 0.035 0.000 0.935 550 S HN 0.500 nan 8.310 nan 0.000 0.564 551 A N 0.277 123.123 122.820 0.042 0.000 1.933 551 A HA -0.134 4.192 4.320 0.010 0.000 0.218 551 A C 2.310 179.926 177.584 0.053 0.000 1.175 551 A CA 1.716 53.780 52.037 0.046 0.000 0.628 551 A CB -1.134 17.952 19.000 0.143 0.000 0.814 551 A HN 0.935 nan 8.150 nan 0.000 0.444 552 Q N -0.775 119.058 119.800 0.055 0.000 2.046 552 Q HA -0.149 4.197 4.340 0.010 0.000 0.200 552 Q C 2.054 178.086 176.000 0.053 0.000 0.975 552 Q CA 2.046 57.880 55.803 0.051 0.000 0.836 552 Q CB -0.245 28.518 28.738 0.043 0.000 0.896 552 Q HN 0.651 nan 8.270 nan 0.000 0.428 553 T N 1.332 115.915 114.554 0.048 0.000 2.759 553 T HA -0.128 4.228 4.350 0.010 0.000 0.269 553 T C 1.643 176.385 174.700 0.069 0.000 1.042 553 T CA 1.063 63.194 62.100 0.052 0.000 1.140 553 T CB -0.109 68.784 68.868 0.043 0.000 0.864 553 T HN 0.252 nan 8.240 nan 0.000 0.455 554 L N 0.130 121.393 121.223 0.067 0.000 2.554 554 L HA 0.194 4.540 4.340 0.010 0.000 0.226 554 L C 0.900 177.860 176.870 0.150 0.000 1.137 554 L CA 0.341 55.239 54.840 0.098 0.000 0.863 554 L CB -0.317 41.772 42.059 0.049 0.000 0.985 554 L HN 0.229 nan 8.230 nan 0.000 0.451 555 K N -0.533 119.938 120.400 0.119 0.000 3.341 555 K HA -0.219 4.107 4.320 0.010 0.000 0.305 555 K C 0.960 177.627 176.600 0.112 0.000 1.270 555 K CA 1.054 57.439 56.287 0.164 0.000 0.897 555 K CB -2.002 30.659 32.500 0.269 0.000 1.264 555 K HN 0.534 nan 8.250 nan 0.000 0.468 556 I N -3.189 117.332 120.570 -0.082 0.000 3.564 556 I HA -0.014 4.162 4.170 0.010 0.000 0.294 556 I C 1.088 177.185 176.117 -0.032 0.000 1.289 556 I CA 0.621 61.721 61.300 -0.334 0.000 1.325 556 I CB 0.057 37.724 38.000 -0.555 0.000 1.039 556 I HN -0.020 nan 8.210 nan 0.000 0.474 557 T N -0.303 114.278 114.554 0.046 0.000 3.081 557 T HA 0.133 4.489 4.350 0.010 0.000 0.250 557 T C 0.162 174.765 174.700 -0.162 0.000 1.100 557 T CA -0.077 62.005 62.100 -0.029 0.000 1.038 557 T CB -0.384 68.475 68.868 -0.016 0.000 0.962 557 T HN 0.301 nan 8.240 nan 0.000 0.516 558 D N 0.887 121.253 120.400 -0.057 0.000 2.308 558 D HA 0.288 4.934 4.640 0.010 0.000 0.251 558 D C 0.420 176.702 176.300 -0.030 0.000 1.127 558 D CA -0.631 53.358 54.000 -0.019 0.000 0.876 558 D CB 0.773 41.636 40.800 0.104 0.000 1.176 558 D HN 0.136 nan 8.370 nan 0.000 0.446 559 F N 0.337 120.321 119.950 0.056 0.000 2.451 559 F HA -0.107 4.426 4.527 0.010 0.000 0.299 559 F C 2.238 178.065 175.800 0.044 0.000 1.101 559 F CA 0.545 58.563 58.000 0.030 0.000 1.436 559 F CB 0.277 39.267 39.000 -0.015 0.000 1.074 559 F HN 0.202 nan 8.300 nan 0.000 0.553 560 S N -0.444 115.387 115.700 0.218 0.000 2.605 560 S HA 0.037 4.513 4.470 0.010 0.000 0.217 560 S C 0.342 175.023 174.600 0.135 0.000 0.958 560 S CA -0.408 57.877 58.200 0.142 0.000 0.919 560 S CB -0.625 62.636 63.200 0.102 0.000 0.780 560 S HN 0.228 nan 8.310 nan 0.000 0.507 561 F N 2.900 122.868 119.950 0.030 0.000 2.629 561 F HA 0.222 4.756 4.527 0.012 0.000 0.369 561 F C 0.451 176.268 175.800 0.027 0.000 1.125 561 F CA 0.176 58.188 58.000 0.019 0.000 1.330 561 F CB 0.451 39.443 39.000 -0.014 0.000 1.071 561 F HN -0.051 nan 8.300 nan 0.000 0.595 562 S N 4.036 119.171 115.700 -0.943 0.000 2.500 562 S HA 0.242 4.718 4.470 0.010 0.000 0.301 562 S C 0.382 174.365 174.600 -1.029 0.000 1.092 562 S CA -0.352 57.432 58.200 -0.693 0.000 1.030 562 S CB 0.958 63.987 63.200 -0.286 0.000 1.031 562 S HN 0.813 nan 8.310 nan 0.000 0.483 563 D N 3.812 123.953 120.400 -0.431 0.000 2.346 563 D HA -0.090 4.556 4.640 0.010 0.000 0.206 563 D C 1.511 177.819 176.300 0.014 0.000 1.001 563 D CA 0.066 54.026 54.000 -0.068 0.000 0.871 563 D CB -0.251 40.713 40.800 0.274 0.000 0.943 563 D HN 0.604 nan 8.370 nan 0.000 0.518 564 F N 2.841 122.710 119.950 -0.135 0.000 2.147 564 F HA -0.233 4.300 4.527 0.010 0.000 0.301 564 F C 1.840 177.604 175.800 -0.059 0.000 1.084 564 F CA 1.775 59.726 58.000 -0.082 0.000 1.268 564 F CB 0.259 39.205 39.000 -0.091 0.000 1.009 564 F HN -0.064 nan 8.300 nan 0.000 0.486 565 E N 0.698 120.780 120.200 -0.197 0.000 2.496 565 E HA 0.148 4.504 4.350 0.010 0.000 0.202 565 E C -0.345 176.168 176.600 -0.145 0.000 1.021 565 E CA 0.006 56.244 56.400 -0.270 0.000 1.015 565 E CB -0.532 29.062 29.700 -0.177 0.000 1.102 565 E HN 0.361 nan 8.360 nan 0.000 0.452 566 L N 2.024 123.188 121.223 -0.098 0.000 2.322 566 L HA 0.294 4.640 4.340 0.010 0.000 0.279 566 L C 0.743 177.573 176.870 -0.065 0.000 1.036 566 L CA -0.865 53.950 54.840 -0.041 0.000 0.807 566 L CB 1.664 43.743 42.059 0.033 0.000 1.226 566 L HN 0.075 nan 8.230 nan 0.000 0.433 567 S N 0.149 115.814 115.700 -0.057 0.000 2.593 567 S HA 0.046 4.522 4.470 0.010 0.000 0.269 567 S C 0.581 175.148 174.600 -0.055 0.000 1.334 567 S CA -0.632 57.533 58.200 -0.059 0.000 1.015 567 S CB 1.300 64.468 63.200 -0.054 0.000 0.912 567 S HN 0.600 nan 8.310 nan 0.000 0.541 568 D N 0.549 120.917 120.400 -0.053 0.000 2.127 568 D HA -0.144 4.502 4.640 0.010 0.000 0.190 568 D C 1.852 178.091 176.300 -0.102 0.000 1.000 568 D CA 1.297 55.255 54.000 -0.069 0.000 0.839 568 D CB -0.331 40.409 40.800 -0.100 0.000 0.955 568 D HN 0.480 nan 8.370 nan 0.000 0.446 569 L N 0.902 122.070 121.223 -0.091 0.000 2.021 569 L HA -0.261 4.085 4.340 0.010 0.000 0.215 569 L C 2.099 178.933 176.870 -0.060 0.000 1.074 569 L CA 1.863 56.655 54.840 -0.079 0.000 0.760 569 L CB -0.494 41.530 42.059 -0.059 0.000 0.889 569 L HN 0.190 nan 8.230 nan 0.000 0.433 570 E N -0.959 119.212 120.200 -0.047 0.000 2.118 570 E HA -0.236 4.120 4.350 0.010 0.000 0.195 570 E C 1.922 178.489 176.600 -0.055 0.000 0.992 570 E CA 1.946 58.331 56.400 -0.026 0.000 0.804 570 E CB -0.074 29.623 29.700 -0.004 0.000 0.741 570 E HN 0.699 nan 8.360 nan 0.000 0.458 571 T N -0.811 113.653 114.554 -0.150 0.000 2.777 571 T HA -0.075 4.281 4.350 0.010 0.000 0.266 571 T C 2.110 176.714 174.700 -0.160 0.000 1.040 571 T CA 1.076 62.921 62.100 -0.424 0.000 1.141 571 T CB -0.273 68.220 68.868 -0.625 0.000 0.868 571 T HN 0.154 nan 8.240 nan 0.000 0.444 572 A N 2.135 124.924 122.820 -0.052 0.000 1.883 572 A HA 0.057 4.383 4.320 0.010 0.000 0.217 572 A C 2.514 180.127 177.584 0.048 0.000 1.186 572 A CA 1.744 53.781 52.037 0.000 0.000 0.624 572 A CB -1.127 17.817 19.000 -0.093 0.000 0.822 572 A HN 0.562 nan 8.150 nan 0.000 0.444 573 L N -0.730 120.507 121.223 0.024 0.000 2.043 573 L HA -0.321 4.025 4.340 0.010 0.000 0.212 573 L C 2.806 179.722 176.870 0.076 0.000 1.075 573 L CA 1.662 56.533 54.840 0.051 0.000 0.752 573 L CB -0.909 41.172 42.059 0.038 0.000 0.891 573 L HN 0.524 nan 8.230 nan 0.000 0.432 574 C N -0.706 118.646 119.300 0.086 0.000 2.413 574 C HA -0.176 4.290 4.460 0.010 0.000 0.276 574 C C 2.955 178.018 174.990 0.123 0.000 1.248 574 C CA 1.494 60.575 59.018 0.106 0.000 1.742 574 C CB -0.990 26.902 27.740 0.255 0.000 2.017 574 C HN 0.559 nan 8.230 nan 0.000 0.481 575 T N 1.513 116.218 114.554 0.252 0.000 2.708 575 T HA -0.115 4.241 4.350 0.010 0.000 0.266 575 T C 1.628 176.529 174.700 0.336 0.000 1.037 575 T CA 1.521 63.826 62.100 0.342 0.000 1.146 575 T CB -0.326 68.830 68.868 0.479 0.000 0.865 575 T HN 0.489 nan 8.240 nan 0.000 0.435 576 I N 1.014 121.727 120.570 0.238 0.000 2.151 576 I HA -0.252 3.924 4.170 0.010 0.000 0.243 576 I C 2.808 179.040 176.117 0.192 0.000 1.080 576 I CA 1.366 62.791 61.300 0.208 0.000 1.339 576 I CB -0.386 37.699 38.000 0.142 0.000 1.039 576 I HN 0.096 nan 8.210 nan 0.000 0.409 577 R N 1.332 121.890 120.500 0.097 0.000 2.091 577 R HA -0.148 4.198 4.340 0.010 0.000 0.238 577 R C 2.160 178.427 176.300 -0.056 0.000 1.136 577 R CA 1.826 57.938 56.100 0.019 0.000 0.959 577 R CB -0.581 29.692 30.300 -0.045 0.000 0.856 577 R HN 0.265 nan 8.270 nan 0.000 0.437 578 M N -0.853 118.633 119.600 -0.191 0.000 2.080 578 M HA -0.165 4.321 4.480 0.010 0.000 0.260 578 M C 1.928 178.219 176.300 -0.014 0.000 1.068 578 M CA 1.931 57.007 55.300 -0.373 0.000 1.109 578 M CB -0.388 31.968 32.600 -0.408 0.000 1.342 578 M HN 0.103 nan 8.290 nan 0.000 0.405 579 F N 0.026 120.007 119.950 0.051 0.000 2.171 579 F HA -0.215 4.317 4.527 0.007 0.000 0.300 579 F C 2.580 178.442 175.800 0.102 0.000 1.090 579 F CA 1.662 59.720 58.000 0.097 0.000 1.293 579 F CB -0.826 38.228 39.000 0.089 0.000 1.013 579 F HN 0.145 nan 8.300 nan 0.000 0.486 580 T N -1.103 113.611 114.554 0.267 0.000 2.701 580 T HA -0.168 4.188 4.350 0.010 0.000 0.263 580 T C 1.323 176.114 174.700 0.153 0.000 1.040 580 T CA 1.660 63.871 62.100 0.185 0.000 1.147 580 T CB -0.371 68.583 68.868 0.144 0.000 0.865 580 T HN 0.073 nan 8.240 nan 0.000 0.426 581 D N 0.730 121.233 120.400 0.172 0.000 2.348 581 D HA 0.079 4.725 4.640 0.010 0.000 0.216 581 D C 1.379 177.789 176.300 0.183 0.000 0.970 581 D CA 0.355 54.472 54.000 0.194 0.000 0.889 581 D CB -0.183 40.791 40.800 0.291 0.000 0.912 581 D HN 0.301 nan 8.370 nan 0.000 0.524 582 L N 0.260 121.599 121.223 0.194 0.000 2.629 582 L HA 0.114 4.460 4.340 0.010 0.000 0.230 582 L C 0.185 177.106 176.870 0.084 0.000 1.151 582 L CA -0.073 54.833 54.840 0.110 0.000 0.924 582 L CB -0.162 41.955 42.059 0.097 0.000 1.137 582 L HN -0.025 nan 8.230 nan 0.000 0.457 583 N N -0.322 118.430 118.700 0.087 0.000 2.741 583 N HA -0.220 4.526 4.740 0.010 0.000 0.250 583 N C 0.824 176.366 175.510 0.053 0.000 1.115 583 N CA 0.804 53.883 53.050 0.049 0.000 0.724 583 N CB -1.426 37.061 38.487 -0.000 0.000 1.090 583 N HN 0.376 nan 8.380 nan 0.000 0.558 584 L N -0.864 120.456 121.223 0.161 0.000 2.270 584 L HA 0.018 4.364 4.340 0.010 0.000 0.210 584 L C 2.134 179.183 176.870 0.298 0.000 1.104 584 L CA 0.631 55.651 54.840 0.300 0.000 0.804 584 L CB -0.033 42.266 42.059 0.399 0.000 0.937 584 L HN 0.020 nan 8.230 nan 0.000 0.450 585 V N -0.275 119.772 119.914 0.222 0.000 2.379 585 V HA -0.259 3.867 4.120 0.010 0.000 0.245 585 V C 2.418 178.563 176.094 0.085 0.000 1.044 585 V CA 1.742 64.138 62.300 0.159 0.000 1.036 585 V CB -0.438 31.470 31.823 0.141 0.000 0.664 585 V HN 0.403 nan 8.190 nan 0.000 0.453 586 Q N 1.198 121.020 119.800 0.036 0.000 2.020 586 Q HA -0.185 4.161 4.340 0.010 0.000 0.202 586 Q C 1.949 177.890 176.000 -0.098 0.000 0.982 586 Q CA 2.180 57.972 55.803 -0.019 0.000 0.838 586 Q CB -0.442 28.281 28.738 -0.025 0.000 0.899 586 Q HN 0.589 nan 8.270 nan 0.000 0.423 587 N N -0.915 117.643 118.700 -0.236 0.000 2.453 587 N HA -0.072 4.674 4.740 0.010 0.000 0.183 587 N C -0.156 174.925 175.510 -0.716 0.000 1.041 587 N CA 0.801 53.517 53.050 -0.556 0.000 0.900 587 N CB 0.103 38.050 38.487 -0.900 0.000 0.961 587 N HN 0.280 nan 8.380 nan 0.000 0.443 588 F N -0.624 119.349 119.950 0.038 0.000 2.775 588 F HA 0.275 4.806 4.527 0.008 0.000 0.313 588 F C 0.221 176.032 175.800 0.018 0.000 1.121 588 F CA -0.541 57.477 58.000 0.030 0.000 1.206 588 F CB 0.032 39.054 39.000 0.036 0.000 1.052 588 F HN -0.293 nan 8.300 nan 0.000 0.524 589 Q N 0.283 120.157 119.800 0.124 0.000 2.475 589 Q HA -0.209 4.137 4.340 0.010 0.000 0.280 589 Q C -0.172 175.872 176.000 0.073 0.000 1.234 589 Q CA 0.671 56.522 55.803 0.080 0.000 0.873 589 Q CB -1.740 27.038 28.738 0.067 0.000 1.256 589 Q HN 0.476 nan 8.270 nan 0.000 0.475 590 M N 1.078 120.727 119.600 0.081 0.000 2.268 590 M HA 0.059 4.545 4.480 0.010 0.000 0.349 590 M C 0.487 176.809 176.300 0.036 0.000 1.485 590 M CA 0.343 55.664 55.300 0.035 0.000 1.094 590 M CB 0.510 33.115 32.600 0.008 0.000 1.843 590 M HN -0.136 nan 8.290 nan 0.000 0.460 591 K N 1.873 122.286 120.400 0.022 0.000 2.382 591 K HA -0.030 4.296 4.320 0.010 0.000 0.275 591 K C 0.674 177.305 176.600 0.050 0.000 1.009 591 K CA -0.019 56.292 56.287 0.041 0.000 0.970 591 K CB 0.536 33.051 32.500 0.025 0.000 0.934 591 K HN 0.596 nan 8.250 nan 0.000 0.479 592 H N 2.475 121.540 119.070 -0.008 0.000 2.290 592 H HA -0.162 4.399 4.556 0.009 0.000 0.298 592 H C 1.338 176.660 175.328 -0.011 0.000 1.087 592 H CA 2.288 58.331 56.048 -0.009 0.000 1.291 592 H CB 0.357 30.119 29.762 -0.001 0.000 1.369 592 H HN 0.718 nan 8.280 nan 0.000 0.492 593 E N -0.645 119.552 120.200 -0.006 0.000 2.118 593 E HA -0.132 4.224 4.350 0.010 0.000 0.195 593 E C 2.405 178.963 176.600 -0.070 0.000 0.992 593 E CA 1.323 57.693 56.400 -0.050 0.000 0.804 593 E CB -0.142 29.561 29.700 0.006 0.000 0.741 593 E HN 0.304 nan 8.360 nan 0.000 0.458 594 V N 0.374 120.259 119.914 -0.048 0.000 2.307 594 V HA -0.213 3.913 4.120 0.010 0.000 0.245 594 V C 2.210 178.276 176.094 -0.047 0.000 1.045 594 V CA 1.485 63.763 62.300 -0.036 0.000 1.024 594 V CB -0.458 31.348 31.823 -0.029 0.000 0.651 594 V HN 0.280 nan 8.190 nan 0.000 0.449 595 L N -0.044 121.109 121.223 -0.117 0.000 2.042 595 L HA -0.184 4.162 4.340 0.010 0.000 0.210 595 L C 2.392 179.215 176.870 -0.079 0.000 1.076 595 L CA 2.099 56.844 54.840 -0.158 0.000 0.749 595 L CB -0.834 41.069 42.059 -0.260 0.000 0.893 595 L HN 0.373 nan 8.230 nan 0.000 0.432 596 C N -0.661 118.538 119.300 -0.170 0.000 2.432 596 C HA -0.154 4.312 4.460 0.010 0.000 0.277 596 C C 2.875 177.822 174.990 -0.073 0.000 1.249 596 C CA 1.117 60.045 59.018 -0.150 0.000 1.725 596 C CB -1.058 26.549 27.740 -0.223 0.000 2.028 596 C HN 0.562 nan 8.230 nan 0.000 0.477 597 R N -0.957 119.515 120.500 -0.045 0.000 2.096 597 R HA -0.190 4.156 4.340 0.010 0.000 0.235 597 R C 2.128 178.435 176.300 0.011 0.000 1.127 597 R CA 1.887 57.970 56.100 -0.027 0.000 0.968 597 R CB -0.342 29.950 30.300 -0.013 0.000 0.861 597 R HN 0.757 nan 8.270 nan 0.000 0.440 598 W N 1.085 122.313 121.300 -0.121 0.000 2.380 598 W HA -0.133 4.537 4.660 0.016 0.000 0.317 598 W C 1.655 178.121 176.519 -0.089 0.000 1.196 598 W CA 1.487 58.773 57.345 -0.099 0.000 1.307 598 W CB -0.458 28.934 29.460 -0.113 0.000 1.157 598 W HN -0.037 nan 8.180 nan 0.000 0.483 599 I N 0.697 121.296 120.570 0.048 0.000 2.143 599 I HA -0.418 3.758 4.170 0.010 0.000 0.245 599 I C 2.447 178.342 176.117 -0.369 0.000 1.068 599 I CA 1.844 63.039 61.300 -0.175 0.000 1.326 599 I CB -0.906 37.113 38.000 0.031 0.000 1.028 599 I HN 0.088 nan 8.210 nan 0.000 0.412 600 L N -0.515 120.543 121.223 -0.275 0.000 2.141 600 L HA -0.156 4.190 4.340 0.010 0.000 0.209 600 L C 2.654 179.339 176.870 -0.308 0.000 1.094 600 L CA 0.919 55.575 54.840 -0.307 0.000 0.763 600 L CB -0.438 41.497 42.059 -0.208 0.000 0.908 600 L HN 0.167 nan 8.230 nan 0.000 0.437 601 S N -0.551 114.981 115.700 -0.281 0.000 2.368 601 S HA -0.142 4.334 4.470 0.010 0.000 0.225 601 S C 2.004 176.417 174.600 -0.312 0.000 1.030 601 S CA 1.085 59.131 58.200 -0.257 0.000 0.999 601 S CB -0.073 62.993 63.200 -0.223 0.000 0.844 601 S HN 0.147 nan 8.310 nan 0.000 0.459 602 V N 1.715 121.349 119.914 -0.467 0.000 2.244 602 V HA -0.175 3.952 4.120 0.010 0.000 0.244 602 V C 2.353 178.362 176.094 -0.140 0.000 1.042 602 V CA 1.875 63.962 62.300 -0.356 0.000 1.006 602 V CB -0.559 30.950 31.823 -0.523 0.000 0.641 602 V HN 0.419 nan 8.190 nan 0.000 0.446 603 K N 0.190 120.331 120.400 -0.433 0.000 2.127 603 K HA -0.291 4.035 4.320 0.010 0.000 0.208 603 K C 2.235 178.699 176.600 -0.227 0.000 1.047 603 K CA 2.062 57.964 56.287 -0.642 0.000 0.927 603 K CB -0.194 31.543 32.500 -1.272 0.000 0.716 603 K HN 0.356 nan 8.250 nan 0.000 0.450 604 K N -0.005 120.268 120.400 -0.212 0.000 2.296 604 K HA -0.031 4.295 4.320 0.010 0.000 0.200 604 K C 0.865 177.433 176.600 -0.054 0.000 1.048 604 K CA 0.801 57.014 56.287 -0.124 0.000 0.966 604 K CB 0.171 32.589 32.500 -0.137 0.000 0.754 604 K HN 0.203 nan 8.250 nan 0.000 0.466 605 N N 0.126 118.789 118.700 -0.063 0.000 2.314 605 N HA -0.009 4.737 4.740 0.010 0.000 0.200 605 N C -0.769 174.654 175.510 -0.146 0.000 1.135 605 N CA 0.221 53.211 53.050 -0.101 0.000 0.835 605 N CB 0.332 38.721 38.487 -0.162 0.000 0.989 605 N HN 0.100 nan 8.380 nan 0.000 0.478 606 Y N 0.857 121.169 120.300 0.020 0.000 2.376 606 Y HA 0.318 4.873 4.550 0.009 0.000 0.325 606 Y C 0.751 176.690 175.900 0.066 0.000 1.199 606 Y CA -0.631 57.515 58.100 0.077 0.000 1.206 606 Y CB 1.070 39.619 38.460 0.148 0.000 1.229 606 Y HN -0.324 nan 8.280 nan 0.000 0.480 607 R N 2.351 122.993 120.500 0.236 0.000 2.229 607 R HA 0.228 4.574 4.340 0.010 0.000 0.332 607 R C 0.452 176.842 176.300 0.149 0.000 0.989 607 R CA -0.610 55.583 56.100 0.154 0.000 0.842 607 R CB 1.123 31.502 30.300 0.132 0.000 1.119 607 R HN 0.726 nan 8.270 nan 0.000 0.456 608 K N 1.641 122.107 120.400 0.111 0.000 2.103 608 K HA -0.177 4.149 4.320 0.010 0.000 0.207 608 K C 1.451 178.096 176.600 0.076 0.000 1.048 608 K CA 1.569 57.909 56.287 0.088 0.000 0.930 608 K CB -0.002 32.533 32.500 0.059 0.000 0.716 608 K HN 0.583 nan 8.250 nan 0.000 0.444 609 N N 0.978 119.722 118.700 0.073 0.000 2.550 609 N HA -0.084 4.662 4.740 0.010 0.000 0.186 609 N C 0.001 175.556 175.510 0.076 0.000 1.110 609 N CA 0.427 53.517 53.050 0.066 0.000 0.912 609 N CB -0.029 38.494 38.487 0.060 0.000 0.968 609 N HN -0.076 nan 8.380 nan 0.000 0.448 610 V N 1.524 121.494 119.914 0.094 0.000 2.406 610 V HA 0.294 4.420 4.120 0.010 0.000 0.272 610 V C 1.482 177.620 176.094 0.074 0.000 1.043 610 V CA -0.295 62.069 62.300 0.106 0.000 0.915 610 V CB 0.849 32.769 31.823 0.162 0.000 0.988 610 V HN 0.349 nan 8.190 nan 0.000 0.466 611 A N 4.833 127.688 122.820 0.058 0.000 1.940 611 A HA -0.213 4.113 4.320 0.010 0.000 0.219 611 A C 1.739 179.338 177.584 0.026 0.000 1.176 611 A CA 2.468 54.522 52.037 0.028 0.000 0.631 611 A CB -0.275 18.723 19.000 -0.003 0.000 0.814 611 A HN 0.997 nan 8.150 nan 0.000 0.446 612 Y N -2.130 118.077 120.300 -0.156 0.000 2.784 612 Y HA 0.258 4.814 4.550 0.010 0.000 0.267 612 Y C 0.725 176.418 175.900 -0.345 0.000 1.117 612 Y CA 0.002 57.927 58.100 -0.292 0.000 1.231 612 Y CB 0.169 38.345 38.460 -0.473 0.000 1.441 612 Y HN 0.316 nan 8.280 nan 0.000 0.469 613 H N 2.590 121.440 119.070 -0.366 0.000 3.680 613 H HA 0.196 4.758 4.556 0.010 0.000 0.204 613 H C -0.682 174.573 175.328 -0.122 0.000 1.738 613 H CA 0.227 56.004 56.048 -0.452 0.000 1.409 613 H CB -0.935 28.426 29.762 -0.668 0.000 1.730 613 H HN 0.424 nan 8.280 nan 0.000 0.684 614 N N -1.865 116.783 118.700 -0.087 0.000 2.966 614 N HA -0.020 4.726 4.740 0.010 0.000 0.314 614 N C 0.942 176.333 175.510 -0.198 0.000 1.397 614 N CA -1.147 51.938 53.050 0.059 0.000 0.776 614 N CB 0.148 38.672 38.487 0.061 0.000 1.576 614 N HN 0.300 nan 8.380 nan 0.000 0.592 615 W N 0.418 121.519 121.300 -0.333 0.000 2.290 615 W HA -0.285 4.380 4.660 0.009 0.000 0.311 615 W C 0.903 177.235 176.519 -0.313 0.000 1.238 615 W CA 1.647 58.685 57.345 -0.512 0.000 1.255 615 W CB -0.027 29.291 29.460 -0.237 0.000 1.145 615 W HN 0.388 nan 8.180 nan 0.000 0.506 616 R N -0.376 119.915 120.500 -0.349 0.000 2.081 616 R HA -0.212 4.134 4.340 0.010 0.000 0.235 616 R C 2.036 178.128 176.300 -0.346 0.000 1.131 616 R CA 2.195 58.095 56.100 -0.332 0.000 0.960 616 R CB -1.701 28.547 30.300 -0.087 0.000 0.856 616 R HN 0.487 nan 8.270 nan 0.000 0.436 617 H N 0.879 119.657 119.070 -0.486 0.000 2.319 617 H HA -0.042 4.520 4.556 0.011 0.000 0.299 617 H C 1.795 176.878 175.328 -0.408 0.000 1.092 617 H CA 2.206 57.951 56.048 -0.505 0.000 1.302 617 H CB -0.179 29.083 29.762 -0.833 0.000 1.373 617 H HN 0.207 nan 8.280 nan 0.000 0.497 618 A N 0.262 122.665 122.820 -0.696 0.000 1.883 618 A HA -0.174 4.152 4.320 0.010 0.000 0.217 618 A C 2.404 179.626 177.584 -0.604 0.000 1.186 618 A CA 1.596 53.240 52.037 -0.655 0.000 0.624 618 A CB -1.351 17.171 19.000 -0.798 0.000 0.822 618 A HN 0.597 nan 8.150 nan 0.000 0.444 619 F N 1.590 120.906 119.950 -1.056 0.000 2.095 619 F HA -0.202 4.330 4.527 0.009 0.000 0.298 619 F C 2.108 177.655 175.800 -0.422 0.000 1.104 619 F CA 2.005 59.472 58.000 -0.888 0.000 1.232 619 F CB -0.416 37.902 39.000 -1.136 0.000 0.987 619 F HN 0.219 nan 8.300 nan 0.000 0.475 620 N N 0.034 118.431 118.700 -0.505 0.000 2.084 620 N HA -0.167 4.579 4.740 0.010 0.000 0.190 620 N C 1.813 177.120 175.510 -0.338 0.000 1.030 620 N CA 2.239 55.056 53.050 -0.388 0.000 0.849 620 N CB -0.902 37.496 38.487 -0.148 0.000 1.012 620 N HN 0.325 nan 8.380 nan 0.000 0.423 621 T N 1.575 115.921 114.554 -0.347 0.000 2.653 621 T HA -0.187 4.169 4.350 0.010 0.000 0.268 621 T C 1.999 176.564 174.700 -0.224 0.000 1.035 621 T CA 1.779 63.716 62.100 -0.271 0.000 1.154 621 T CB -0.462 68.219 68.868 -0.312 0.000 0.862 621 T HN 0.383 nan 8.240 nan 0.000 0.441 622 A N 1.197 123.862 122.820 -0.258 0.000 1.933 622 A HA -0.148 4.178 4.320 0.010 0.000 0.218 622 A C 2.346 179.789 177.584 -0.234 0.000 1.175 622 A CA 1.622 53.543 52.037 -0.194 0.000 0.628 622 A CB -0.640 18.277 19.000 -0.138 0.000 0.814 622 A HN 0.433 nan 8.150 nan 0.000 0.444 623 Q N -0.281 119.265 119.800 -0.422 0.000 2.119 623 Q HA -0.180 4.166 4.340 0.010 0.000 0.201 623 Q C 2.222 178.127 176.000 -0.159 0.000 0.972 623 Q CA 1.870 57.424 55.803 -0.415 0.000 0.847 623 Q CB -0.757 27.523 28.738 -0.762 0.000 0.903 623 Q HN 0.654 nan 8.270 nan 0.000 0.433 624 C N 0.447 119.682 119.300 -0.108 0.000 2.429 624 C HA -0.146 4.320 4.460 0.010 0.000 0.277 624 C C 2.831 177.844 174.990 0.038 0.000 1.262 624 C CA 1.302 60.333 59.018 0.022 0.000 1.733 624 C CB -0.964 26.803 27.740 0.046 0.000 2.010 624 C HN 0.673 nan 8.230 nan 0.000 0.483 625 M N 0.010 119.601 119.600 -0.016 0.000 2.080 625 M HA -0.073 4.413 4.480 0.010 0.000 0.260 625 M C 1.779 178.081 176.300 0.003 0.000 1.068 625 M CA 2.030 57.322 55.300 -0.012 0.000 1.109 625 M CB -1.146 31.428 32.600 -0.043 0.000 1.342 625 M HN 0.495 nan 8.290 nan 0.000 0.405 626 F N 0.299 120.156 119.950 -0.155 0.000 2.171 626 F HA -0.057 4.475 4.527 0.008 0.000 0.300 626 F C 1.995 177.685 175.800 -0.183 0.000 1.090 626 F CA 1.680 59.579 58.000 -0.168 0.000 1.293 626 F CB -0.562 38.313 39.000 -0.209 0.000 1.013 626 F HN 0.202 nan 8.300 nan 0.000 0.486 627 A N 0.259 122.977 122.820 -0.170 0.000 1.897 627 A HA 0.057 4.384 4.320 0.010 0.000 0.215 627 A C 2.383 179.739 177.584 -0.380 0.000 1.181 627 A CA 1.294 53.053 52.037 -0.463 0.000 0.620 627 A CB -1.472 17.112 19.000 -0.694 0.000 0.821 627 A HN 0.460 nan 8.150 nan 0.000 0.443 628 A N -0.090 122.732 122.820 0.004 0.000 1.940 628 A HA -0.066 4.260 4.320 0.010 0.000 0.219 628 A C 2.158 179.771 177.584 0.050 0.000 1.176 628 A CA 1.548 53.712 52.037 0.211 0.000 0.631 628 A CB -0.582 18.544 19.000 0.211 0.000 0.814 628 A HN 0.474 nan 8.150 nan 0.000 0.446 629 L N -1.184 119.989 121.223 -0.083 0.000 2.072 629 L HA -0.140 4.206 4.340 0.010 0.000 0.205 629 L C 2.614 179.368 176.870 -0.192 0.000 1.079 629 L CA 1.228 55.999 54.840 -0.116 0.000 0.752 629 L CB -0.375 41.593 42.059 -0.152 0.000 0.906 629 L HN 0.263 nan 8.230 nan 0.000 0.436 630 K N 0.064 120.239 120.400 -0.375 0.000 2.057 630 K HA 0.098 4.424 4.320 0.010 0.000 0.209 630 K C 2.168 178.634 176.600 -0.223 0.000 1.028 630 K CA 1.200 57.262 56.287 -0.375 0.000 0.950 630 K CB -0.598 31.513 32.500 -0.649 0.000 0.784 630 K HN 0.118 nan 8.250 nan 0.000 0.448 631 A N 1.096 123.751 122.820 -0.274 0.000 1.972 631 A HA -0.071 4.255 4.320 0.010 0.000 0.219 631 A C 2.214 179.822 177.584 0.040 0.000 1.169 631 A CA 2.090 54.032 52.037 -0.158 0.000 0.635 631 A CB -0.942 17.860 19.000 -0.329 0.000 0.810 631 A HN 0.451 nan 8.150 nan 0.000 0.446 632 G N -1.796 107.076 108.800 0.120 0.000 2.813 632 G HA2 0.163 4.129 3.960 0.010 0.000 0.209 632 G HA3 0.163 4.129 3.960 0.010 0.000 0.209 632 G C 0.687 175.675 174.900 0.148 0.000 1.150 632 G CA 0.465 45.731 45.100 0.276 0.000 0.785 632 G HN 0.480 nan 8.290 nan 0.000 0.535 633 K N -1.231 119.208 120.400 0.066 0.000 3.129 633 K HA -0.183 4.143 4.320 0.010 0.000 0.273 633 K C 1.006 177.650 176.600 0.073 0.000 1.123 633 K CA 0.364 56.678 56.287 0.045 0.000 0.800 633 K CB -1.297 31.232 32.500 0.048 0.000 1.238 633 K HN 0.358 nan 8.250 nan 0.000 0.492 634 I N 0.844 121.471 120.570 0.095 0.000 2.617 634 I HA -0.185 3.991 4.170 0.010 0.000 0.256 634 I C 2.703 178.881 176.117 0.101 0.000 1.167 634 I CA 1.189 62.577 61.300 0.147 0.000 1.469 634 I CB -0.150 37.987 38.000 0.228 0.000 1.098 634 I HN 0.296 nan 8.210 nan 0.000 0.436 635 Q N 1.679 121.503 119.800 0.039 0.000 2.082 635 Q HA -0.287 4.059 4.340 0.010 0.000 0.211 635 Q C 1.122 177.141 176.000 0.031 0.000 1.002 635 Q CA 2.401 58.214 55.803 0.016 0.000 0.868 635 Q CB -0.248 28.470 28.738 -0.034 0.000 0.931 635 Q HN 0.657 nan 8.270 nan 0.000 0.414 636 N N -0.386 118.330 118.700 0.026 0.000 2.362 636 N HA 0.002 4.748 4.740 0.010 0.000 0.211 636 N C 0.100 175.629 175.510 0.031 0.000 1.170 636 N CA 0.271 53.336 53.050 0.024 0.000 0.828 636 N CB 0.318 38.813 38.487 0.013 0.000 1.034 636 N HN 0.285 nan 8.380 nan 0.000 0.475 637 K N -0.310 120.120 120.400 0.051 0.000 2.354 637 K HA 0.277 4.603 4.320 0.010 0.000 0.194 637 K C 0.041 176.676 176.600 0.057 0.000 1.038 637 K CA 0.207 56.522 56.287 0.045 0.000 1.052 637 K CB 0.678 33.212 32.500 0.056 0.000 0.861 637 K HN 0.172 nan 8.250 nan 0.000 0.535 638 L N 1.184 122.452 121.223 0.073 0.000 2.330 638 L HA 0.317 4.663 4.340 0.010 0.000 0.271 638 L C 0.532 177.438 176.870 0.059 0.000 1.013 638 L CA -1.073 53.814 54.840 0.078 0.000 0.816 638 L CB 1.656 43.775 42.059 0.100 0.000 1.287 638 L HN 0.018 nan 8.230 nan 0.000 0.435 639 T N -3.901 110.689 114.554 0.060 0.000 2.828 639 T HA 0.092 4.448 4.350 0.010 0.000 0.290 639 T C 0.666 175.420 174.700 0.090 0.000 1.019 639 T CA -0.668 61.471 62.100 0.066 0.000 1.031 639 T CB 1.102 70.009 68.868 0.065 0.000 1.001 639 T HN 0.522 nan 8.240 nan 0.000 0.531 640 D N 0.471 120.943 120.400 0.119 0.000 2.178 640 D HA -0.071 4.575 4.640 0.010 0.000 0.201 640 D C 2.077 178.539 176.300 0.269 0.000 0.980 640 D CA 0.947 55.066 54.000 0.198 0.000 0.842 640 D CB -0.078 40.844 40.800 0.203 0.000 0.948 640 D HN 0.488 nan 8.370 nan 0.000 0.472 641 L N 0.857 122.207 121.223 0.210 0.000 2.083 641 L HA -0.167 4.179 4.340 0.010 0.000 0.209 641 L C 2.351 179.237 176.870 0.026 0.000 1.083 641 L CA 1.161 56.052 54.840 0.086 0.000 0.752 641 L CB -0.233 41.859 42.059 0.055 0.000 0.899 641 L HN -0.034 nan 8.230 nan 0.000 0.433 642 E N 0.065 120.294 120.200 0.047 0.000 2.047 642 E HA -0.184 4.172 4.350 0.010 0.000 0.191 642 E C 2.291 178.904 176.600 0.022 0.000 0.987 642 E CA 1.105 57.521 56.400 0.027 0.000 0.799 642 E CB -0.060 29.666 29.700 0.043 0.000 0.752 642 E HN 0.440 nan 8.360 nan 0.000 0.449 643 I N 0.848 121.444 120.570 0.044 0.000 2.179 643 I HA -0.258 3.918 4.170 0.010 0.000 0.242 643 I C 2.462 178.581 176.117 0.004 0.000 1.088 643 I CA 0.557 61.873 61.300 0.028 0.000 1.357 643 I CB -0.182 37.847 38.000 0.048 0.000 1.051 643 I HN 0.151 nan 8.210 nan 0.000 0.409 644 L N 1.294 122.536 121.223 0.032 0.000 2.042 644 L HA -0.204 4.142 4.340 0.010 0.000 0.210 644 L C 2.545 179.390 176.870 -0.042 0.000 1.076 644 L CA 2.252 57.084 54.840 -0.013 0.000 0.749 644 L CB -0.806 41.190 42.059 -0.106 0.000 0.893 644 L HN 0.202 nan 8.230 nan 0.000 0.432 645 A N -0.640 122.156 122.820 -0.041 0.000 1.877 645 A HA -0.158 4.168 4.320 0.010 0.000 0.216 645 A C 2.280 179.864 177.584 -0.001 0.000 1.186 645 A CA 1.970 53.992 52.037 -0.025 0.000 0.620 645 A CB -0.907 18.073 19.000 -0.033 0.000 0.822 645 A HN 0.505 nan 8.150 nan 0.000 0.443 646 L N -1.260 119.954 121.223 -0.016 0.000 2.017 646 L HA -0.172 4.174 4.340 0.010 0.000 0.208 646 L C 2.576 179.437 176.870 -0.015 0.000 1.073 646 L CA 1.270 56.096 54.840 -0.023 0.000 0.745 646 L CB -0.444 41.591 42.059 -0.040 0.000 0.894 646 L HN 0.457 nan 8.230 nan 0.000 0.432 647 L N -0.185 121.009 121.223 -0.048 0.000 2.056 647 L HA -0.190 4.156 4.340 0.010 0.000 0.207 647 L C 2.314 179.229 176.870 0.076 0.000 1.078 647 L CA 1.644 56.437 54.840 -0.079 0.000 0.749 647 L CB -0.243 41.631 42.059 -0.309 0.000 0.901 647 L HN 0.082 nan 8.230 nan 0.000 0.433 648 I N -0.602 120.048 120.570 0.133 0.000 2.163 648 I HA -0.340 3.836 4.170 0.010 0.000 0.243 648 I C 2.601 178.921 176.117 0.339 0.000 1.085 648 I CA 1.265 62.770 61.300 0.341 0.000 1.347 648 I CB -0.652 37.470 38.000 0.203 0.000 1.044 648 I HN 0.365 nan 8.210 nan 0.000 0.408 649 A N 0.778 123.718 122.820 0.200 0.000 1.883 649 A HA -0.228 4.098 4.320 0.010 0.000 0.217 649 A C 2.568 180.272 177.584 0.200 0.000 1.186 649 A CA 2.100 54.248 52.037 0.186 0.000 0.624 649 A CB -1.035 18.023 19.000 0.097 0.000 0.822 649 A HN 0.444 nan 8.150 nan 0.000 0.444 650 A N -0.222 122.671 122.820 0.121 0.000 1.873 650 A HA -0.157 4.170 4.320 0.010 0.000 0.218 650 A C 2.171 179.895 177.584 0.233 0.000 1.193 650 A CA 1.798 53.889 52.037 0.088 0.000 0.629 650 A CB -0.807 18.186 19.000 -0.012 0.000 0.826 650 A HN 0.504 nan 8.150 nan 0.000 0.447 651 L N -0.592 120.780 121.223 0.247 0.000 2.191 651 L HA -0.113 4.233 4.340 0.010 0.000 0.212 651 L C 2.413 179.482 176.870 0.333 0.000 1.103 651 L CA 1.368 56.371 54.840 0.272 0.000 0.769 651 L CB -0.162 42.144 42.059 0.413 0.000 0.908 651 L HN 0.303 nan 8.230 nan 0.000 0.438 652 S N -1.824 114.078 115.700 0.337 0.000 2.517 652 S HA -0.037 4.439 4.470 0.010 0.000 0.214 652 S C 1.762 176.466 174.600 0.174 0.000 0.991 652 S CA -0.111 58.247 58.200 0.263 0.000 0.906 652 S CB -0.206 63.157 63.200 0.272 0.000 0.789 652 S HN 0.570 nan 8.310 nan 0.000 0.513 653 H N 0.441 119.594 119.070 0.139 0.000 2.521 653 H HA 0.093 4.655 4.556 0.010 0.000 0.286 653 H C -0.099 175.141 175.328 -0.148 0.000 1.034 653 H CA 1.077 57.165 56.048 0.067 0.000 1.278 653 H CB -0.027 29.778 29.762 0.072 0.000 1.386 653 H HN 0.211 nan 8.280 nan 0.000 0.567 654 D N 0.762 120.752 120.400 -0.684 0.000 2.513 654 D HA 0.197 4.843 4.640 0.010 0.000 0.222 654 D C 0.345 176.270 176.300 -0.625 0.000 1.210 654 D CA -0.359 53.098 54.000 -0.904 0.000 0.825 654 D CB 0.591 41.202 40.800 -0.316 0.000 1.037 654 D HN 0.235 nan 8.370 nan 0.000 0.506 655 L N 1.252 122.119 121.223 -0.593 0.000 2.653 655 L HA -0.125 4.221 4.340 0.010 0.000 0.288 655 L C 0.979 177.715 176.870 -0.223 0.000 1.243 655 L CA 0.669 55.067 54.840 -0.735 0.000 0.906 655 L CB 0.106 41.908 42.059 -0.427 0.000 1.154 655 L HN 0.058 nan 8.230 nan 0.000 0.498 656 D N 0.299 120.538 120.400 -0.270 0.000 3.012 656 D HA -0.259 4.387 4.640 0.010 0.000 0.222 656 D C 0.445 176.860 176.300 0.191 0.000 1.167 656 D CA 0.745 54.763 54.000 0.029 0.000 0.854 656 D CB -0.874 39.992 40.800 0.109 0.000 1.107 656 D HN 0.550 nan 8.370 nan 0.000 0.421 657 H N 0.161 119.314 119.070 0.137 0.000 3.001 657 H HA 0.150 4.712 4.556 0.010 0.000 0.334 657 H C 1.113 176.511 175.328 0.118 0.000 1.034 657 H CA 0.730 56.890 56.048 0.188 0.000 1.420 657 H CB 0.657 30.506 29.762 0.144 0.000 1.405 657 H HN 0.094 nan 8.280 nan 0.000 0.593 658 R N 1.852 122.387 120.500 0.059 0.000 2.393 658 R HA 0.160 4.506 4.340 0.010 0.000 0.244 658 R C 1.098 177.515 176.300 0.194 0.000 0.920 658 R CA 0.526 56.687 56.100 0.101 0.000 1.076 658 R CB 0.343 30.632 30.300 -0.018 0.000 1.119 658 R HN 0.925 nan 8.270 nan 0.000 0.524 659 G N 0.169 109.250 108.800 0.467 0.000 2.225 659 G HA2 -0.216 3.750 3.960 0.010 0.000 0.264 659 G HA3 -0.216 3.750 3.960 0.010 0.000 0.264 659 G C -0.362 174.687 174.900 0.250 0.000 1.060 659 G CA 0.269 45.593 45.100 0.372 0.000 0.833 659 G HN 0.216 nan 8.290 nan 0.000 0.498 660 V N -0.422 119.627 119.914 0.225 0.000 3.000 660 V HA 0.360 4.486 4.120 0.010 0.000 0.300 660 V C 0.605 176.751 176.094 0.087 0.000 1.251 660 V CA -0.972 61.385 62.300 0.095 0.000 0.972 660 V CB 1.738 33.562 31.823 0.002 0.000 1.065 660 V HN 0.490 nan 8.190 nan 0.000 0.431 661 N N 2.965 121.739 118.700 0.122 0.000 2.267 661 N HA 0.016 4.762 4.740 0.010 0.000 0.226 661 N C 0.618 176.170 175.510 0.070 0.000 1.314 661 N CA -0.091 53.021 53.050 0.105 0.000 0.887 661 N CB 0.315 38.867 38.487 0.109 0.000 1.120 661 N HN 0.668 nan 8.380 nan 0.000 0.440 662 N N 0.371 119.106 118.700 0.059 0.000 2.120 662 N HA -0.159 4.587 4.740 0.010 0.000 0.188 662 N C 1.779 177.319 175.510 0.050 0.000 1.024 662 N CA 0.860 53.935 53.050 0.043 0.000 0.852 662 N CB -0.638 37.884 38.487 0.058 0.000 1.003 662 N HN 0.416 nan 8.380 nan 0.000 0.424 663 S N 0.163 115.904 115.700 0.067 0.000 2.359 663 S HA -0.206 4.270 4.470 0.010 0.000 0.224 663 S C 2.000 176.646 174.600 0.076 0.000 1.035 663 S CA 1.016 59.254 58.200 0.062 0.000 1.018 663 S CB -0.500 62.736 63.200 0.060 0.000 0.876 663 S HN 0.483 nan 8.310 nan 0.000 0.448 664 Y N 1.260 121.556 120.300 -0.005 0.000 2.163 664 Y HA -0.009 4.547 4.550 0.010 0.000 0.288 664 Y C 2.079 177.975 175.900 -0.007 0.000 1.136 664 Y CA 1.813 59.911 58.100 -0.003 0.000 1.147 664 Y CB -0.330 38.130 38.460 -0.001 0.000 0.987 664 Y HN 0.279 nan 8.280 nan 0.000 0.509 665 I N 0.290 120.829 120.570 -0.053 0.000 2.264 665 I HA -0.361 3.815 4.170 0.010 0.000 0.248 665 I C 2.545 178.590 176.117 -0.121 0.000 1.111 665 I CA 1.846 63.062 61.300 -0.139 0.000 1.382 665 I CB -0.344 37.599 38.000 -0.095 0.000 1.060 665 I HN 0.416 nan 8.210 nan 0.000 0.418 666 Q N 0.682 120.438 119.800 -0.073 0.000 2.046 666 Q HA -0.199 4.147 4.340 0.010 0.000 0.200 666 Q C 2.319 178.270 176.000 -0.081 0.000 0.975 666 Q CA 1.446 57.220 55.803 -0.048 0.000 0.836 666 Q CB 0.080 28.812 28.738 -0.010 0.000 0.896 666 Q HN 0.324 nan 8.270 nan 0.000 0.428 667 R N -0.136 120.298 120.500 -0.109 0.000 2.115 667 R HA -0.061 4.285 4.340 0.010 0.000 0.230 667 R C 2.277 178.473 176.300 -0.174 0.000 1.111 667 R CA 1.423 57.455 56.100 -0.113 0.000 0.976 667 R CB -0.010 30.245 30.300 -0.075 0.000 0.870 667 R HN 0.291 nan 8.270 nan 0.000 0.445 668 S N 0.388 115.895 115.700 -0.321 0.000 2.603 668 S HA 0.010 4.486 4.470 0.010 0.000 0.220 668 S C 0.041 174.547 174.600 -0.157 0.000 0.967 668 S CA -0.011 58.001 58.200 -0.313 0.000 0.920 668 S CB -0.030 62.801 63.200 -0.615 0.000 0.773 668 S HN 0.297 nan 8.310 nan 0.000 0.529 669 E N 0.551 120.681 120.200 -0.116 0.000 2.513 669 E HA -0.238 4.118 4.350 0.010 0.000 0.257 669 E C -0.055 176.511 176.600 -0.057 0.000 1.098 669 E CA 0.558 56.915 56.400 -0.071 0.000 0.752 669 E CB -2.337 27.323 29.700 -0.066 0.000 1.324 669 E HN 0.823 nan 8.360 nan 0.000 0.403 670 H N 0.393 119.384 119.070 -0.132 0.000 2.852 670 H HA 0.010 4.572 4.556 0.010 0.000 0.362 670 H C -1.512 173.760 175.328 -0.094 0.000 1.122 670 H CA -0.545 55.438 56.048 -0.108 0.000 1.419 670 H CB 1.032 30.726 29.762 -0.115 0.000 1.401 670 H HN -0.152 nan 8.280 nan 0.000 0.609 671 P HA -0.167 nan 4.420 nan 0.000 0.218 671 P C 1.697 178.943 177.300 -0.090 0.000 1.148 671 P CA 0.584 63.520 63.100 -0.272 0.000 0.822 671 P CB 0.245 31.738 31.700 -0.346 0.000 0.784 672 L N -0.720 120.586 121.223 0.138 0.000 2.187 672 L HA -0.154 4.192 4.340 0.010 0.000 0.213 672 L C 2.270 179.170 176.870 0.049 0.000 1.100 672 L CA 1.664 56.575 54.840 0.118 0.000 0.765 672 L CB -1.840 40.321 42.059 0.169 0.000 0.904 672 L HN -0.066 nan 8.230 nan 0.000 0.437 673 A N -1.474 121.374 122.820 0.046 0.000 1.930 673 A HA -0.205 4.122 4.320 0.010 0.000 0.217 673 A C 2.162 179.726 177.584 -0.032 0.000 1.175 673 A CA 1.184 53.229 52.037 0.014 0.000 0.627 673 A CB -0.325 18.677 19.000 0.003 0.000 0.815 673 A HN 0.443 nan 8.150 nan 0.000 0.443 674 Q N -1.269 118.490 119.800 -0.069 0.000 2.435 674 Q HA 0.138 4.484 4.340 0.010 0.000 0.207 674 Q C 1.646 177.556 176.000 -0.149 0.000 0.956 674 Q CA 0.506 56.255 55.803 -0.091 0.000 0.917 674 Q CB -0.010 28.674 28.738 -0.090 0.000 0.997 674 Q HN 0.541 nan 8.270 nan 0.000 0.497 675 L N -1.349 119.729 121.223 -0.242 0.000 2.253 675 L HA 0.126 4.472 4.340 0.010 0.000 0.205 675 L C -0.530 175.958 176.870 -0.636 0.000 1.078 675 L CA 0.951 55.501 54.840 -0.483 0.000 0.805 675 L CB 0.378 42.028 42.059 -0.682 0.000 0.963 675 L HN 0.028 nan 8.230 nan 0.000 0.459 676 Y N -2.506 117.725 120.300 -0.116 0.000 2.462 676 Y HA 0.275 4.831 4.550 0.010 0.000 0.346 676 Y C 1.208 176.993 175.900 -0.191 0.000 0.976 676 Y CA -1.067 56.883 58.100 -0.251 0.000 1.044 676 Y CB 0.703 38.893 38.460 -0.450 0.000 1.230 676 Y HN 0.022 nan 8.280 nan 0.000 0.455 677 C N -1.058 118.227 119.300 -0.025 0.000 2.562 677 C HA 0.332 4.798 4.460 0.010 0.000 0.266 677 C C 0.273 175.371 174.990 0.179 0.000 1.382 677 C CA 0.647 59.704 59.018 0.065 0.000 1.742 677 C CB -2.057 25.741 27.740 0.097 0.000 1.812 677 C HN 0.989 nan 8.230 nan 0.000 0.559 678 H N -3.868 115.222 119.070 0.034 0.000 3.003 678 H HA 0.497 5.059 4.556 0.010 0.000 0.327 678 H C 0.015 175.444 175.328 0.168 0.000 1.353 678 H CA -0.090 56.012 56.048 0.090 0.000 1.142 678 H CB 0.168 29.985 29.762 0.092 0.000 1.864 678 H HN -0.036 nan 8.280 nan 0.000 0.529 679 S N 0.356 116.135 115.700 0.132 0.000 3.484 679 S HA -0.218 4.258 4.470 0.010 0.000 0.384 679 S C 1.158 175.796 174.600 0.063 0.000 0.932 679 S CA 0.752 59.003 58.200 0.085 0.000 1.293 679 S CB -1.900 61.327 63.200 0.044 0.000 0.919 679 S HN 0.626 nan 8.310 nan 0.000 0.540 680 I N 0.107 120.712 120.570 0.059 0.000 2.118 680 I HA -0.300 3.876 4.170 0.010 0.000 0.241 680 I C 2.624 178.725 176.117 -0.026 0.000 1.070 680 I CA 1.656 63.001 61.300 0.075 0.000 1.327 680 I CB -0.271 37.774 38.000 0.075 0.000 1.034 680 I HN 0.461 nan 8.210 nan 0.000 0.405 681 M N 0.009 119.547 119.600 -0.103 0.000 2.080 681 M HA -0.213 4.273 4.480 0.010 0.000 0.260 681 M C 2.268 178.260 176.300 -0.514 0.000 1.068 681 M CA 1.866 56.977 55.300 -0.316 0.000 1.109 681 M CB -1.219 31.222 32.600 -0.265 0.000 1.342 681 M HN 0.138 nan 8.290 nan 0.000 0.405 682 E N -1.022 119.065 120.200 -0.188 0.000 2.077 682 E HA -0.178 4.178 4.350 0.010 0.000 0.193 682 E C 1.911 178.407 176.600 -0.172 0.000 0.989 682 E CA 1.352 57.727 56.400 -0.041 0.000 0.800 682 E CB -0.499 29.213 29.700 0.021 0.000 0.746 682 E HN 0.583 nan 8.360 nan 0.000 0.452 683 H N -1.491 117.363 119.070 -0.359 0.000 2.353 683 H HA -0.108 4.454 4.556 0.010 0.000 0.300 683 H C 1.944 176.950 175.328 -0.537 0.000 1.090 683 H CA 1.838 57.522 56.048 -0.606 0.000 1.327 683 H CB -0.087 28.898 29.762 -1.294 0.000 1.383 683 H HN 0.248 nan 8.280 nan 0.000 0.508 684 H N -0.049 118.764 119.070 -0.428 0.000 2.321 684 H HA -0.143 4.420 4.556 0.011 0.000 0.300 684 H C 1.972 177.259 175.328 -0.069 0.000 1.087 684 H CA 1.932 57.890 56.048 -0.151 0.000 1.319 684 H CB -0.117 29.579 29.762 -0.109 0.000 1.379 684 H HN 0.418 nan 8.280 nan 0.000 0.501 685 H N -0.797 118.229 119.070 -0.073 0.000 2.319 685 H HA -0.176 4.386 4.556 0.010 0.000 0.297 685 H C 2.212 177.498 175.328 -0.070 0.000 1.097 685 H CA 1.543 57.528 56.048 -0.104 0.000 1.285 685 H CB -1.138 28.633 29.762 0.015 0.000 1.368 685 H HN 0.445 nan 8.280 nan 0.000 0.495 686 F N 2.131 122.077 119.950 -0.007 0.000 2.126 686 F HA -0.182 4.350 4.527 0.009 0.000 0.299 686 F C 1.831 177.613 175.800 -0.028 0.000 1.096 686 F CA 1.572 59.556 58.000 -0.027 0.000 1.255 686 F CB -0.295 38.656 39.000 -0.081 0.000 0.997 686 F HN -0.033 nan 8.300 nan 0.000 0.479 687 D N -0.334 119.940 120.400 -0.210 0.000 2.144 687 D HA -0.166 4.480 4.640 0.010 0.000 0.199 687 D C 2.258 178.400 176.300 -0.263 0.000 0.984 687 D CA 1.073 54.932 54.000 -0.236 0.000 0.834 687 D CB -0.158 40.659 40.800 0.029 0.000 0.955 687 D HN 0.328 nan 8.370 nan 0.000 0.465 688 Q N -0.251 119.380 119.800 -0.282 0.000 2.079 688 Q HA -0.109 4.237 4.340 0.010 0.000 0.200 688 Q C 2.470 178.362 176.000 -0.179 0.000 0.974 688 Q CA 0.648 56.306 55.803 -0.241 0.000 0.840 688 Q CB -1.073 27.489 28.738 -0.294 0.000 0.898 688 Q HN 0.395 nan 8.270 nan 0.000 0.430 689 C N 0.744 119.939 119.300 -0.174 0.000 2.413 689 C HA -0.147 4.319 4.460 0.010 0.000 0.276 689 C C 2.704 177.625 174.990 -0.114 0.000 1.236 689 C CA 0.829 59.797 59.018 -0.083 0.000 1.735 689 C CB -1.167 26.563 27.740 -0.016 0.000 2.031 689 C HN 0.484 nan 8.230 nan 0.000 0.474 690 L N 0.916 121.923 121.223 -0.361 0.000 2.079 690 L HA -0.105 4.241 4.340 0.010 0.000 0.210 690 L C 2.409 179.211 176.870 -0.113 0.000 1.081 690 L CA 2.243 56.898 54.840 -0.308 0.000 0.752 690 L CB -0.884 40.836 42.059 -0.564 0.000 0.896 690 L HN 0.422 nan 8.230 nan 0.000 0.433 691 M N -1.255 118.273 119.600 -0.120 0.000 2.175 691 M HA -0.181 4.306 4.480 0.010 0.000 0.264 691 M C 2.238 178.532 176.300 -0.010 0.000 1.063 691 M CA 1.839 57.106 55.300 -0.055 0.000 1.119 691 M CB -0.322 32.237 32.600 -0.069 0.000 1.377 691 M HN 0.333 nan 8.290 nan 0.000 0.415 692 I N 0.063 120.633 120.570 0.001 0.000 2.333 692 I HA -0.279 3.897 4.170 0.010 0.000 0.246 692 I C 2.132 178.362 176.117 0.188 0.000 1.106 692 I CA 0.665 61.997 61.300 0.053 0.000 1.411 692 I CB -0.280 37.712 38.000 -0.012 0.000 1.082 692 I HN 0.232 nan 8.210 nan 0.000 0.420 693 L N 0.520 121.888 121.223 0.241 0.000 2.265 693 L HA -0.185 4.161 4.340 0.010 0.000 0.215 693 L C 1.546 178.503 176.870 0.144 0.000 1.117 693 L CA 1.089 56.072 54.840 0.239 0.000 0.782 693 L CB -0.477 41.689 42.059 0.179 0.000 0.914 693 L HN 0.364 nan 8.230 nan 0.000 0.441 694 N N -0.806 117.956 118.700 0.103 0.000 2.205 694 N HA 0.049 4.795 4.740 0.010 0.000 0.201 694 N C 0.254 175.789 175.510 0.041 0.000 1.128 694 N CA 0.095 53.185 53.050 0.066 0.000 0.867 694 N CB 0.661 39.185 38.487 0.062 0.000 0.996 694 N HN 0.218 nan 8.380 nan 0.000 0.503 695 S N 1.220 116.949 115.700 0.049 0.000 2.586 695 S HA 0.482 4.958 4.470 0.010 0.000 0.274 695 S C -2.747 171.870 174.600 0.028 0.000 1.281 695 S CA -1.325 56.892 58.200 0.029 0.000 1.035 695 S CB 1.498 64.710 63.200 0.021 0.000 0.962 695 S HN -0.089 nan 8.310 nan 0.000 0.512 696 P HA 0.303 nan 4.420 nan 0.000 0.268 696 P C 1.094 178.402 177.300 0.012 0.000 1.204 696 P CA 0.892 63.998 63.100 0.009 0.000 0.768 696 P CB 0.249 31.950 31.700 0.002 0.000 0.842 697 G N 2.711 111.518 108.800 0.012 0.000 2.199 697 G HA2 -0.261 3.705 3.960 0.010 0.000 0.254 697 G HA3 -0.261 3.705 3.960 0.010 0.000 0.254 697 G C 0.691 175.609 174.900 0.030 0.000 0.982 697 G CA -0.097 45.010 45.100 0.012 0.000 0.632 697 G HN 0.617 nan 8.290 nan 0.000 0.529 698 N N 0.425 119.158 118.700 0.055 0.000 2.197 698 N HA 0.056 4.802 4.740 0.010 0.000 0.228 698 N C 0.311 175.883 175.510 0.102 0.000 1.212 698 N CA 0.016 53.140 53.050 0.124 0.000 0.883 698 N CB 0.364 38.960 38.487 0.183 0.000 1.107 698 N HN 0.669 nan 8.380 nan 0.000 0.519 699 Q N 1.783 121.601 119.800 0.030 0.000 2.678 699 Q HA 0.173 4.519 4.340 0.010 0.000 0.222 699 Q C 1.358 177.319 176.000 -0.064 0.000 1.281 699 Q CA -0.038 55.763 55.803 -0.003 0.000 0.994 699 Q CB -0.237 28.500 28.738 -0.003 0.000 1.452 699 Q HN 0.495 nan 8.270 nan 0.000 0.570 700 I N -1.940 118.528 120.570 -0.169 0.000 2.830 700 I HA -0.131 4.045 4.170 0.010 0.000 0.263 700 I C 1.041 177.060 176.117 -0.163 0.000 1.230 700 I CA 0.720 61.870 61.300 -0.250 0.000 1.480 700 I CB -0.031 37.630 38.000 -0.566 0.000 1.095 700 I HN 0.374 nan 8.210 nan 0.000 0.455 701 L N 1.370 122.535 121.223 -0.096 0.000 2.607 701 L HA 0.112 4.458 4.340 0.010 0.000 0.228 701 L C 2.413 179.296 176.870 0.021 0.000 1.123 701 L CA 0.498 55.326 54.840 -0.020 0.000 0.890 701 L CB -0.123 42.001 42.059 0.108 0.000 1.103 701 L HN 0.418 nan 8.230 nan 0.000 0.468 702 S N -0.509 115.184 115.700 -0.012 0.000 2.507 702 S HA -0.087 4.389 4.470 0.010 0.000 0.235 702 S C 1.854 176.456 174.600 0.003 0.000 0.988 702 S CA 0.897 59.082 58.200 -0.025 0.000 0.944 702 S CB -0.287 62.894 63.200 -0.032 0.000 0.762 702 S HN 0.433 nan 8.310 nan 0.000 0.526 703 G N 0.618 109.441 108.800 0.038 0.000 2.650 703 G HA2 0.258 4.224 3.960 0.010 0.000 0.214 703 G HA3 0.258 4.224 3.960 0.010 0.000 0.214 703 G C 0.290 175.250 174.900 0.099 0.000 1.136 703 G CA -0.011 45.137 45.100 0.079 0.000 0.789 703 G HN 0.423 nan 8.290 nan 0.000 0.536 704 L N 1.325 122.594 121.223 0.077 0.000 2.421 704 L HA 0.394 4.740 4.340 0.010 0.000 0.263 704 L C 1.057 177.969 176.870 0.071 0.000 1.122 704 L CA -0.437 54.456 54.840 0.090 0.000 0.804 704 L CB 1.594 43.697 42.059 0.073 0.000 1.150 704 L HN 0.112 nan 8.230 nan 0.000 0.457 705 S N 0.772 116.520 115.700 0.081 0.000 2.603 705 S HA 0.169 4.645 4.470 0.010 0.000 0.268 705 S C 1.257 175.902 174.600 0.075 0.000 1.317 705 S CA -0.512 57.725 58.200 0.061 0.000 1.012 705 S CB 0.444 63.681 63.200 0.061 0.000 0.926 705 S HN 0.533 nan 8.310 nan 0.000 0.539 706 I N 1.128 121.727 120.570 0.048 0.000 2.185 706 I HA -0.202 3.974 4.170 0.010 0.000 0.246 706 I C 2.278 178.465 176.117 0.116 0.000 1.088 706 I CA 1.833 63.172 61.300 0.065 0.000 1.347 706 I CB -0.534 37.484 38.000 0.030 0.000 1.041 706 I HN 0.746 nan 8.210 nan 0.000 0.415 707 E N 0.436 120.688 120.200 0.086 0.000 2.047 707 E HA -0.220 4.136 4.350 0.010 0.000 0.191 707 E C 2.200 178.850 176.600 0.083 0.000 0.987 707 E CA 1.506 57.953 56.400 0.078 0.000 0.799 707 E CB -0.288 29.446 29.700 0.058 0.000 0.752 707 E HN 0.650 nan 8.360 nan 0.000 0.449 708 E N -0.385 119.868 120.200 0.088 0.000 2.106 708 E HA -0.181 4.175 4.350 0.010 0.000 0.192 708 E C 1.973 178.613 176.600 0.066 0.000 0.984 708 E CA 0.717 57.158 56.400 0.069 0.000 0.806 708 E CB -0.233 29.511 29.700 0.075 0.000 0.750 708 E HN 0.259 nan 8.360 nan 0.000 0.458 709 Y N 1.986 122.275 120.300 -0.017 0.000 2.114 709 Y HA -0.219 4.335 4.550 0.008 0.000 0.284 709 Y C 2.008 177.909 175.900 0.003 0.000 1.143 709 Y CA 1.671 59.759 58.100 -0.021 0.000 1.135 709 Y CB 0.090 38.544 38.460 -0.011 0.000 0.980 709 Y HN -0.198 nan 8.280 nan 0.000 0.499 710 K N -0.768 119.699 120.400 0.112 0.000 2.063 710 K HA -0.163 4.163 4.320 0.010 0.000 0.208 710 K C 2.049 178.619 176.600 -0.051 0.000 1.048 710 K CA 1.910 58.210 56.287 0.023 0.000 0.928 710 K CB -0.369 32.189 32.500 0.096 0.000 0.713 710 K HN 0.307 nan 8.250 nan 0.000 0.442 711 T N 0.517 115.056 114.554 -0.025 0.000 2.746 711 T HA -0.128 4.228 4.350 0.010 0.000 0.267 711 T C 1.869 176.525 174.700 -0.073 0.000 1.039 711 T CA 1.809 63.889 62.100 -0.033 0.000 1.142 711 T CB -0.271 68.593 68.868 -0.006 0.000 0.866 711 T HN 0.293 nan 8.240 nan 0.000 0.444 712 T N 2.358 116.844 114.554 -0.114 0.000 2.737 712 T HA 0.078 4.434 4.350 0.010 0.000 0.265 712 T C 2.005 176.620 174.700 -0.142 0.000 1.038 712 T CA 0.771 62.788 62.100 -0.138 0.000 1.144 712 T CB -0.438 68.321 68.868 -0.181 0.000 0.866 712 T HN 0.226 nan 8.240 nan 0.000 0.434 713 L N 0.694 121.783 121.223 -0.225 0.000 2.042 713 L HA -0.164 4.182 4.340 0.010 0.000 0.210 713 L C 2.712 179.542 176.870 -0.067 0.000 1.076 713 L CA 1.503 56.272 54.840 -0.117 0.000 0.749 713 L CB -0.493 41.454 42.059 -0.186 0.000 0.893 713 L HN 0.260 nan 8.230 nan 0.000 0.432 714 K N 0.687 121.029 120.400 -0.097 0.000 2.032 714 K HA -0.203 4.123 4.320 0.010 0.000 0.209 714 K C 2.004 178.532 176.600 -0.120 0.000 1.048 714 K CA 1.563 57.784 56.287 -0.111 0.000 0.927 714 K CB -0.093 32.365 32.500 -0.070 0.000 0.712 714 K HN 0.224 nan 8.250 nan 0.000 0.441 715 I N 0.510 121.028 120.570 -0.087 0.000 2.353 715 I HA -0.228 3.949 4.170 0.010 0.000 0.248 715 I C 2.084 178.158 176.117 -0.071 0.000 1.119 715 I CA 0.821 62.077 61.300 -0.074 0.000 1.417 715 I CB -0.118 37.852 38.000 -0.050 0.000 1.078 715 I HN 0.171 nan 8.210 nan 0.000 0.421 716 I N 0.820 121.364 120.570 -0.042 0.000 2.179 716 I HA -0.326 3.850 4.170 0.010 0.000 0.242 716 I C 2.627 178.720 176.117 -0.040 0.000 1.088 716 I CA 1.494 62.810 61.300 0.028 0.000 1.357 716 I CB -0.354 37.731 38.000 0.143 0.000 1.051 716 I HN 0.163 nan 8.210 nan 0.000 0.409 717 K N 0.693 120.929 120.400 -0.274 0.000 2.063 717 K HA -0.249 4.077 4.320 0.010 0.000 0.208 717 K C 2.170 178.551 176.600 -0.366 0.000 1.048 717 K CA 1.622 57.497 56.287 -0.686 0.000 0.928 717 K CB -0.014 31.817 32.500 -1.114 0.000 0.713 717 K HN 0.357 nan 8.250 nan 0.000 0.442 718 Q N -0.647 119.011 119.800 -0.238 0.000 2.123 718 Q HA -0.074 4.272 4.340 0.010 0.000 0.199 718 Q C 2.057 177.983 176.000 -0.123 0.000 0.966 718 Q CA 1.189 56.893 55.803 -0.165 0.000 0.845 718 Q CB -0.017 28.645 28.738 -0.127 0.000 0.907 718 Q HN 0.396 nan 8.270 nan 0.000 0.439 719 A N 0.746 123.507 122.820 -0.098 0.000 1.930 719 A HA -0.151 4.175 4.320 0.010 0.000 0.217 719 A C 1.982 179.542 177.584 -0.040 0.000 1.175 719 A CA 1.039 53.033 52.037 -0.072 0.000 0.627 719 A CB -0.464 18.506 19.000 -0.051 0.000 0.815 719 A HN 0.280 nan 8.150 nan 0.000 0.443 720 I N -0.422 120.140 120.570 -0.012 0.000 2.233 720 I HA -0.195 3.981 4.170 0.010 0.000 0.243 720 I C 2.218 178.346 176.117 0.020 0.000 1.093 720 I CA 0.882 62.222 61.300 0.065 0.000 1.380 720 I CB -0.306 37.786 38.000 0.153 0.000 1.067 720 I HN 0.253 nan 8.210 nan 0.000 0.413 721 L N 0.709 121.876 121.223 -0.094 0.000 2.189 721 L HA -0.224 4.122 4.340 0.010 0.000 0.214 721 L C 2.635 179.492 176.870 -0.021 0.000 1.097 721 L CA 1.127 55.900 54.840 -0.111 0.000 0.764 721 L CB -0.670 41.270 42.059 -0.199 0.000 0.900 721 L HN 0.277 nan 8.230 nan 0.000 0.436 722 A N -0.359 122.444 122.820 -0.029 0.000 2.119 722 A HA -0.105 4.221 4.320 0.010 0.000 0.217 722 A C 2.109 179.700 177.584 0.013 0.000 1.153 722 A CA 1.438 53.464 52.037 -0.019 0.000 0.692 722 A CB -0.629 18.331 19.000 -0.067 0.000 0.799 722 A HN 0.489 nan 8.150 nan 0.000 0.458 723 T N -2.072 112.505 114.554 0.039 0.000 3.252 723 T HA 0.094 4.450 4.350 0.010 0.000 0.250 723 T C 0.140 174.932 174.700 0.153 0.000 1.123 723 T CA 0.306 62.454 62.100 0.080 0.000 1.006 723 T CB -0.401 68.551 68.868 0.139 0.000 0.992 723 T HN 0.272 nan 8.240 nan 0.000 0.547 724 D N 0.996 121.476 120.400 0.134 0.000 2.339 724 D HA 0.180 4.826 4.640 0.010 0.000 0.241 724 D C 1.075 177.473 176.300 0.164 0.000 1.183 724 D CA -0.912 53.181 54.000 0.154 0.000 0.859 724 D CB 0.708 41.590 40.800 0.135 0.000 1.067 724 D HN -0.077 nan 8.370 nan 0.000 0.484 725 L N 4.331 125.666 121.223 0.187 0.000 2.129 725 L HA -0.161 4.185 4.340 0.010 0.000 0.212 725 L C 2.229 179.231 176.870 0.218 0.000 1.087 725 L CA 1.957 56.934 54.840 0.228 0.000 0.757 725 L CB -0.865 41.337 42.059 0.239 0.000 0.896 725 L HN 0.624 nan 8.230 nan 0.000 0.434 726 A N -1.031 121.889 122.820 0.167 0.000 1.908 726 A HA -0.179 4.147 4.320 0.010 0.000 0.218 726 A C 2.227 179.866 177.584 0.091 0.000 1.181 726 A CA 1.756 53.870 52.037 0.127 0.000 0.627 726 A CB -0.636 18.435 19.000 0.120 0.000 0.818 726 A HN 0.419 nan 8.150 nan 0.000 0.445 727 L N -2.005 119.279 121.223 0.101 0.000 2.156 727 L HA -0.133 4.213 4.340 0.010 0.000 0.208 727 L C 2.603 179.495 176.870 0.036 0.000 1.095 727 L CA 1.594 56.469 54.840 0.058 0.000 0.770 727 L CB -0.850 41.250 42.059 0.068 0.000 0.914 727 L HN 0.634 nan 8.230 nan 0.000 0.439 728 Y N 1.378 121.656 120.300 -0.037 0.000 2.097 728 Y HA -0.273 4.283 4.550 0.010 0.000 0.282 728 Y C 2.547 178.383 175.900 -0.107 0.000 1.152 728 Y CA 1.512 59.558 58.100 -0.090 0.000 1.136 728 Y CB -0.224 38.188 38.460 -0.080 0.000 0.975 728 Y HN -0.063 nan 8.280 nan 0.000 0.498 729 I N 1.387 121.801 120.570 -0.260 0.000 2.248 729 I HA -0.314 3.862 4.170 0.010 0.000 0.248 729 I C 2.412 178.367 176.117 -0.271 0.000 1.107 729 I CA 1.781 62.872 61.300 -0.349 0.000 1.373 729 I CB -1.311 36.653 38.000 -0.060 0.000 1.055 729 I HN 0.373 nan 8.210 nan 0.000 0.418 730 K N 0.863 121.170 120.400 -0.154 0.000 2.365 730 K HA -0.089 4.237 4.320 0.010 0.000 0.199 730 K C 1.827 178.342 176.600 -0.142 0.000 1.045 730 K CA 0.913 57.135 56.287 -0.107 0.000 0.962 730 K CB 0.240 32.709 32.500 -0.050 0.000 0.759 730 K HN 0.324 nan 8.250 nan 0.000 0.469 731 R N -1.154 119.217 120.500 -0.216 0.000 2.453 731 R HA 0.200 4.546 4.340 0.010 0.000 0.233 731 R C 1.798 177.922 176.300 -0.293 0.000 0.895 731 R CA -0.436 55.552 56.100 -0.186 0.000 1.028 731 R CB 0.168 30.387 30.300 -0.135 0.000 1.255 731 R HN 0.013 nan 8.270 nan 0.000 0.571 732 R N 0.776 120.951 120.500 -0.542 0.000 2.224 732 R HA -0.233 4.113 4.340 0.010 0.000 0.251 732 R C 2.161 177.989 176.300 -0.787 0.000 1.123 732 R CA 2.306 57.861 56.100 -0.908 0.000 0.944 732 R CB -0.939 28.762 30.300 -0.999 0.000 0.910 732 R HN 0.340 nan 8.270 nan 0.000 0.440 733 G N 0.412 108.971 108.800 -0.403 0.000 2.440 733 G HA2 -0.318 3.648 3.960 0.010 0.000 0.218 733 G HA3 -0.318 3.648 3.960 0.010 0.000 0.218 733 G C 1.294 176.151 174.900 -0.072 0.000 1.154 733 G CA 0.889 45.890 45.100 -0.165 0.000 0.767 733 G HN 0.493 nan 8.290 nan 0.000 0.552 734 E N -0.637 119.533 120.200 -0.051 0.000 2.058 734 E HA -0.173 4.183 4.350 0.010 0.000 0.194 734 E C 2.087 178.754 176.600 0.112 0.000 0.997 734 E CA 0.908 57.334 56.400 0.044 0.000 0.801 734 E CB -0.259 29.487 29.700 0.077 0.000 0.746 734 E HN 0.372 nan 8.360 nan 0.000 0.450 735 F N 0.448 120.332 119.950 -0.111 0.000 2.113 735 F HA -0.119 4.414 4.527 0.010 0.000 0.297 735 F C 1.734 177.582 175.800 0.080 0.000 1.103 735 F CA 1.416 59.391 58.000 -0.042 0.000 1.248 735 F CB -0.567 38.337 39.000 -0.160 0.000 0.999 735 F HN 0.042 nan 8.300 nan 0.000 0.475 736 F N 0.283 120.173 119.950 -0.100 0.000 2.171 736 F HA -0.185 4.348 4.527 0.010 0.000 0.300 736 F C 2.431 178.119 175.800 -0.187 0.000 1.090 736 F CA 0.642 58.511 58.000 -0.219 0.000 1.293 736 F CB -0.381 38.551 39.000 -0.112 0.000 1.013 736 F HN -0.046 nan 8.300 nan 0.000 0.486 737 E N 0.717 120.968 120.200 0.085 0.000 2.106 737 E HA -0.154 4.202 4.350 0.010 0.000 0.192 737 E C 2.360 178.959 176.600 -0.002 0.000 0.984 737 E CA 0.763 57.180 56.400 0.028 0.000 0.806 737 E CB -0.451 29.271 29.700 0.036 0.000 0.750 737 E HN 0.473 nan 8.360 nan 0.000 0.458 738 L N 0.572 121.804 121.223 0.014 0.000 2.046 738 L HA -0.187 4.159 4.340 0.010 0.000 0.208 738 L C 2.377 179.231 176.870 -0.026 0.000 1.077 738 L CA 0.658 55.527 54.840 0.048 0.000 0.747 738 L CB -0.311 41.859 42.059 0.185 0.000 0.896 738 L HN 0.135 nan 8.230 nan 0.000 0.432 739 I N -0.541 119.911 120.570 -0.197 0.000 2.133 739 I HA -0.262 3.914 4.170 0.010 0.000 0.238 739 I C 2.663 178.631 176.117 -0.248 0.000 1.074 739 I CA 1.294 62.413 61.300 -0.302 0.000 1.342 739 I CB -1.334 36.363 38.000 -0.506 0.000 1.053 739 I HN 0.355 nan 8.210 nan 0.000 0.404 740 R N 1.730 122.102 120.500 -0.214 0.000 2.139 740 R HA -0.188 4.158 4.340 0.010 0.000 0.243 740 R C 1.573 177.808 176.300 -0.108 0.000 1.145 740 R CA 1.500 57.497 56.100 -0.172 0.000 0.976 740 R CB -0.048 30.184 30.300 -0.113 0.000 0.866 740 R HN 0.385 nan 8.270 nan 0.000 0.449 741 K N -0.451 119.907 120.400 -0.069 0.000 2.372 741 K HA 0.103 4.429 4.320 0.010 0.000 0.200 741 K C 0.124 176.710 176.600 -0.022 0.000 1.022 741 K CA 0.020 56.286 56.287 -0.035 0.000 1.125 741 K CB 0.099 32.591 32.500 -0.014 0.000 0.855 741 K HN 0.260 nan 8.250 nan 0.000 0.524 742 N N 1.573 120.255 118.700 -0.031 0.000 2.754 742 N HA -0.239 4.507 4.740 0.010 0.000 0.248 742 N C -0.175 175.357 175.510 0.038 0.000 1.093 742 N CA 0.200 53.251 53.050 0.001 0.000 0.699 742 N CB -0.361 38.124 38.487 -0.002 0.000 1.016 742 N HN 0.352 nan 8.380 nan 0.000 0.552 743 Q N -0.305 119.530 119.800 0.059 0.000 2.179 743 Q HA 0.149 4.495 4.340 0.010 0.000 0.213 743 Q C -0.323 175.744 176.000 0.112 0.000 0.833 743 Q CA -0.355 55.486 55.803 0.063 0.000 0.990 743 Q CB 0.423 29.189 28.738 0.046 0.000 1.132 743 Q HN 0.373 nan 8.270 nan 0.000 0.493 744 F N 2.534 122.469 119.950 -0.025 0.000 2.495 744 F HA 0.177 4.710 4.527 0.010 0.000 0.365 744 F C -0.027 175.765 175.800 -0.013 0.000 1.090 744 F CA 0.084 58.078 58.000 -0.010 0.000 1.235 744 F CB 0.421 39.399 39.000 -0.037 0.000 1.119 744 F HN -0.054 nan 8.300 nan 0.000 0.562 745 N N 7.113 125.400 118.700 -0.689 0.000 2.616 745 N HA 0.078 4.824 4.740 0.010 0.000 0.281 745 N C -0.386 174.777 175.510 -0.578 0.000 1.145 745 N CA -0.620 52.120 53.050 -0.516 0.000 0.919 745 N CB 0.893 39.251 38.487 -0.216 0.000 1.509 745 N HN 0.519 nan 8.380 nan 0.000 0.537 746 L N 2.485 123.357 121.223 -0.584 0.000 2.549 746 L HA -0.006 4.340 4.340 0.010 0.000 0.229 746 L C 1.975 178.734 176.870 -0.185 0.000 1.158 746 L CA 1.225 55.839 54.840 -0.377 0.000 0.842 746 L CB -0.985 40.906 42.059 -0.280 0.000 0.952 746 L HN 0.718 nan 8.230 nan 0.000 0.452 747 E N -0.271 119.835 120.200 -0.157 0.000 2.150 747 E HA -0.156 4.200 4.350 0.010 0.000 0.193 747 E C 0.416 176.978 176.600 -0.063 0.000 0.985 747 E CA 0.278 56.626 56.400 -0.086 0.000 0.814 747 E CB 0.158 29.816 29.700 -0.069 0.000 0.752 747 E HN 0.344 nan 8.360 nan 0.000 0.466 748 D N 0.431 120.785 120.400 -0.076 0.000 2.339 748 D HA 0.012 4.658 4.640 0.010 0.000 0.256 748 D C -1.865 174.436 176.300 0.002 0.000 1.214 748 D CA -2.128 51.855 54.000 -0.028 0.000 0.877 748 D CB 1.299 42.085 40.800 -0.023 0.000 1.111 748 D HN -0.219 nan 8.370 nan 0.000 0.478 749 P HA -0.217 nan 4.420 nan 0.000 0.218 749 P C 0.932 178.268 177.300 0.061 0.000 1.154 749 P CA 1.430 64.552 63.100 0.036 0.000 0.872 749 P CB 0.035 31.759 31.700 0.040 0.000 0.790 750 H N -0.528 118.544 119.070 0.003 0.000 2.321 750 H HA -0.090 4.472 4.556 0.010 0.000 0.300 750 H C 2.033 177.385 175.328 0.041 0.000 1.087 750 H CA 1.766 57.824 56.048 0.017 0.000 1.319 750 H CB -0.335 29.436 29.762 0.016 0.000 1.379 750 H HN 0.136 nan 8.280 nan 0.000 0.501 751 Q N -0.227 119.652 119.800 0.132 0.000 2.170 751 Q HA -0.171 4.176 4.340 0.010 0.000 0.203 751 Q C 2.211 178.269 176.000 0.095 0.000 0.976 751 Q CA 1.403 57.276 55.803 0.117 0.000 0.858 751 Q CB -0.005 28.752 28.738 0.031 0.000 0.907 751 Q HN 0.245 nan 8.270 nan 0.000 0.433 752 K N 1.693 122.113 120.400 0.032 0.000 2.032 752 K HA -0.225 4.101 4.320 0.010 0.000 0.209 752 K C 1.762 178.416 176.600 0.089 0.000 1.048 752 K CA 1.771 58.105 56.287 0.078 0.000 0.927 752 K CB -0.223 32.298 32.500 0.033 0.000 0.712 752 K HN 0.189 nan 8.250 nan 0.000 0.441 753 E N -0.304 119.889 120.200 -0.012 0.000 2.038 753 E HA -0.223 4.133 4.350 0.010 0.000 0.195 753 E C 1.941 178.483 176.600 -0.098 0.000 1.000 753 E CA 1.505 57.860 56.400 -0.075 0.000 0.803 753 E CB -0.227 29.386 29.700 -0.144 0.000 0.750 753 E HN 0.267 nan 8.360 nan 0.000 0.448 754 L N 0.515 121.668 121.223 -0.117 0.000 2.012 754 L HA -0.170 4.176 4.340 0.010 0.000 0.210 754 L C 2.215 178.989 176.870 -0.159 0.000 1.073 754 L CA 1.785 56.547 54.840 -0.129 0.000 0.748 754 L CB -0.923 41.115 42.059 -0.034 0.000 0.891 754 L HN 0.243 nan 8.230 nan 0.000 0.431 755 F N -0.485 119.386 119.950 -0.132 0.000 2.126 755 F HA -0.236 4.296 4.527 0.009 0.000 0.299 755 F C 2.079 177.778 175.800 -0.169 0.000 1.096 755 F CA 1.716 59.622 58.000 -0.156 0.000 1.255 755 F CB -0.349 38.798 39.000 0.244 0.000 0.997 755 F HN 0.073 nan 8.300 nan 0.000 0.479 756 L N -0.385 120.723 121.223 -0.191 0.000 2.027 756 L HA -0.163 4.183 4.340 0.010 0.000 0.206 756 L C 2.851 179.546 176.870 -0.293 0.000 1.074 756 L CA 1.092 55.769 54.840 -0.272 0.000 0.745 756 L CB -1.448 40.547 42.059 -0.107 0.000 0.898 756 L HN 0.217 nan 8.230 nan 0.000 0.433 757 A N 0.338 123.019 122.820 -0.231 0.000 1.881 757 A HA -0.298 4.028 4.320 0.010 0.000 0.219 757 A C 2.312 179.728 177.584 -0.280 0.000 1.215 757 A CA 2.249 54.159 52.037 -0.212 0.000 0.648 757 A CB -0.570 18.329 19.000 -0.168 0.000 0.832 757 A HN 0.325 nan 8.150 nan 0.000 0.455 758 M N -1.420 117.932 119.600 -0.414 0.000 2.108 758 M HA -0.122 4.364 4.480 0.010 0.000 0.261 758 M C 2.152 178.200 176.300 -0.420 0.000 1.066 758 M CA 1.158 56.191 55.300 -0.446 0.000 1.107 758 M CB -1.547 30.565 32.600 -0.814 0.000 1.356 758 M HN 0.414 nan 8.290 nan 0.000 0.406 759 L N 0.707 121.598 121.223 -0.553 0.000 1.990 759 L HA -0.206 4.140 4.340 0.010 0.000 0.213 759 L C 2.399 179.096 176.870 -0.287 0.000 1.072 759 L CA 1.936 56.504 54.840 -0.453 0.000 0.755 759 L CB -0.901 40.820 42.059 -0.562 0.000 0.889 759 L HN 0.234 nan 8.230 nan 0.000 0.432 760 M N -1.258 118.180 119.600 -0.269 0.000 2.082 760 M HA -0.233 4.254 4.480 0.010 0.000 0.258 760 M C 2.163 178.326 176.300 -0.228 0.000 1.069 760 M CA 2.260 57.424 55.300 -0.226 0.000 1.102 760 M CB -1.805 30.678 32.600 -0.195 0.000 1.336 760 M HN 0.291 nan 8.290 nan 0.000 0.404 761 T N 0.965 115.367 114.554 -0.254 0.000 2.788 761 T HA -0.046 4.310 4.350 0.010 0.000 0.268 761 T C 1.890 176.412 174.700 -0.296 0.000 1.044 761 T CA 1.518 63.431 62.100 -0.312 0.000 1.139 761 T CB -0.336 68.214 68.868 -0.531 0.000 0.867 761 T HN 0.510 nan 8.240 nan 0.000 0.454 762 A N 0.532 123.177 122.820 -0.291 0.000 1.908 762 A HA -0.144 4.182 4.320 0.010 0.000 0.218 762 A C 2.667 180.269 177.584 0.030 0.000 1.181 762 A CA 1.616 53.525 52.037 -0.213 0.000 0.627 762 A CB -1.235 17.680 19.000 -0.142 0.000 0.818 762 A HN 0.642 nan 8.150 nan 0.000 0.445 763 C N -1.170 118.106 119.300 -0.041 0.000 2.475 763 C HA -0.020 4.446 4.460 0.010 0.000 0.279 763 C C 2.455 177.431 174.990 -0.024 0.000 1.322 763 C CA 0.920 59.925 59.018 -0.021 0.000 1.734 763 C CB -0.992 26.692 27.740 -0.093 0.000 2.005 763 C HN 0.699 nan 8.230 nan 0.000 0.495 764 D N 0.918 121.278 120.400 -0.066 0.000 2.117 764 D HA -0.084 4.562 4.640 0.010 0.000 0.197 764 D C 1.786 178.211 176.300 0.208 0.000 0.987 764 D CA 1.192 55.215 54.000 0.039 0.000 0.829 764 D CB -0.196 40.598 40.800 -0.010 0.000 0.961 764 D HN 0.421 nan 8.370 nan 0.000 0.460 765 L N 0.336 121.648 121.223 0.149 0.000 2.591 765 L HA 0.053 4.399 4.340 0.010 0.000 0.228 765 L C 2.232 179.267 176.870 0.275 0.000 1.133 765 L CA 0.487 55.469 54.840 0.238 0.000 0.880 765 L CB -0.288 41.878 42.059 0.178 0.000 1.033 765 L HN 0.027 nan 8.230 nan 0.000 0.450 766 S N 0.903 116.742 115.700 0.232 0.000 2.441 766 S HA -0.263 4.213 4.470 0.010 0.000 0.242 766 S C 2.126 176.793 174.600 0.113 0.000 1.018 766 S CA 1.064 59.365 58.200 0.169 0.000 0.988 766 S CB -0.269 63.003 63.200 0.121 0.000 0.778 766 S HN 0.406 nan 8.310 nan 0.000 0.498 767 A N 1.269 124.179 122.820 0.151 0.000 2.024 767 A HA 0.028 4.354 4.320 0.010 0.000 0.220 767 A C 2.011 179.662 177.584 0.110 0.000 1.164 767 A CA 1.403 53.511 52.037 0.118 0.000 0.643 767 A CB -0.791 18.290 19.000 0.134 0.000 0.806 767 A HN 0.612 nan 8.150 nan 0.000 0.451 768 I N 0.378 121.045 120.570 0.162 0.000 3.083 768 I HA -0.106 4.070 4.170 0.010 0.000 0.273 768 I C 1.949 178.112 176.117 0.077 0.000 1.297 768 I CA 1.833 63.248 61.300 0.192 0.000 1.452 768 I CB -0.012 38.165 38.000 0.295 0.000 1.078 768 I HN 0.441 nan 8.210 nan 0.000 0.484 769 T N -3.360 111.176 114.554 -0.029 0.000 3.085 769 T HA 0.237 4.593 4.350 0.010 0.000 0.264 769 T C 0.756 175.410 174.700 -0.078 0.000 1.019 769 T CA -0.540 61.468 62.100 -0.153 0.000 0.910 769 T CB 0.026 68.669 68.868 -0.376 0.000 1.059 769 T HN -0.143 nan 8.240 nan 0.000 0.542 770 K N 2.301 122.698 120.400 -0.005 0.000 2.090 770 K HA 0.498 4.824 4.320 0.010 0.000 0.250 770 K C -2.706 173.906 176.600 0.020 0.000 1.004 770 K CA -2.622 53.669 56.287 0.007 0.000 0.919 770 K CB 0.306 32.810 32.500 0.007 0.000 1.045 770 K HN 0.081 nan 8.250 nan 0.000 0.471 771 P HA -0.089 nan 4.420 nan 0.000 0.267 771 P C 0.760 178.101 177.300 0.069 0.000 1.201 771 P CA -0.001 63.125 63.100 0.043 0.000 0.775 771 P CB 0.412 32.125 31.700 0.022 0.000 0.854 772 W N 4.170 125.400 121.300 -0.116 0.000 2.335 772 W HA -0.123 4.543 4.660 0.010 0.000 0.311 772 W C -1.379 175.044 176.519 -0.159 0.000 1.213 772 W CA 1.539 58.787 57.345 -0.163 0.000 1.274 772 W CB -1.828 27.516 29.460 -0.194 0.000 1.148 772 W HN 0.403 nan 8.180 nan 0.000 0.498 773 P HA -0.220 nan 4.420 nan 0.000 0.216 773 P C 1.682 178.747 177.300 -0.393 0.000 1.153 773 P CA 2.237 65.121 63.100 -0.359 0.000 0.858 773 P CB -0.318 31.275 31.700 -0.179 0.000 0.789 774 I N -0.817 119.594 120.570 -0.264 0.000 2.142 774 I HA -0.301 3.875 4.170 0.010 0.000 0.240 774 I C 2.676 178.649 176.117 -0.238 0.000 1.078 774 I CA 1.576 62.735 61.300 -0.235 0.000 1.343 774 I CB -0.765 37.154 38.000 -0.135 0.000 1.046 774 I HN -0.039 nan 8.210 nan 0.000 0.405 775 Q N 1.330 121.006 119.800 -0.206 0.000 2.061 775 Q HA -0.311 4.035 4.340 0.010 0.000 0.204 775 Q C 2.125 177.971 176.000 -0.256 0.000 0.984 775 Q CA 2.140 57.859 55.803 -0.140 0.000 0.846 775 Q CB -0.491 28.255 28.738 0.013 0.000 0.902 775 Q HN 0.513 nan 8.270 nan 0.000 0.421 776 Q N -0.380 119.035 119.800 -0.643 0.000 2.124 776 Q HA -0.214 4.133 4.340 0.010 0.000 0.202 776 Q C 2.250 178.036 176.000 -0.357 0.000 0.977 776 Q CA 1.547 56.938 55.803 -0.686 0.000 0.850 776 Q CB -0.143 27.825 28.738 -1.283 0.000 0.901 776 Q HN 0.468 nan 8.270 nan 0.000 0.429 777 R N 0.082 120.361 120.500 -0.368 0.000 2.073 777 R HA -0.122 4.224 4.340 0.010 0.000 0.234 777 R C 2.176 178.343 176.300 -0.221 0.000 1.134 777 R CA 1.594 57.518 56.100 -0.293 0.000 0.952 777 R CB -0.257 29.817 30.300 -0.378 0.000 0.850 777 R HN 0.347 nan 8.270 nan 0.000 0.433 778 I N 0.623 121.074 120.570 -0.199 0.000 2.394 778 I HA -0.202 3.974 4.170 0.010 0.000 0.251 778 I C 2.417 178.373 176.117 -0.268 0.000 1.136 778 I CA 1.043 62.245 61.300 -0.163 0.000 1.425 778 I CB -0.228 37.720 38.000 -0.087 0.000 1.079 778 I HN 0.332 nan 8.210 nan 0.000 0.425 779 A N 0.338 123.030 122.820 -0.213 0.000 1.933 779 A HA -0.178 4.148 4.320 0.010 0.000 0.218 779 A C 2.156 179.537 177.584 -0.338 0.000 1.175 779 A CA 1.340 53.220 52.037 -0.262 0.000 0.628 779 A CB -0.329 18.651 19.000 -0.033 0.000 0.814 779 A HN 0.312 nan 8.150 nan 0.000 0.444 780 E N 0.248 120.302 120.200 -0.243 0.000 2.150 780 E HA -0.121 4.235 4.350 0.010 0.000 0.193 780 E C 2.027 178.433 176.600 -0.323 0.000 0.985 780 E CA 0.735 56.983 56.400 -0.254 0.000 0.814 780 E CB -0.457 29.163 29.700 -0.134 0.000 0.752 780 E HN 0.688 nan 8.360 nan 0.000 0.466 781 L N 0.257 121.311 121.223 -0.282 0.000 2.005 781 L HA -0.156 4.190 4.340 0.010 0.000 0.207 781 L C 2.548 179.171 176.870 -0.411 0.000 1.072 781 L CA 0.868 55.565 54.840 -0.238 0.000 0.744 781 L CB -0.645 41.357 42.059 -0.095 0.000 0.895 781 L HN -0.005 nan 8.230 nan 0.000 0.433 782 V N 0.336 119.850 119.914 -0.667 0.000 2.287 782 V HA -0.339 3.787 4.120 0.010 0.000 0.248 782 V C 2.785 178.190 176.094 -1.148 0.000 1.053 782 V CA 1.976 63.663 62.300 -1.021 0.000 1.027 782 V CB -0.979 30.127 31.823 -1.196 0.000 0.646 782 V HN 0.506 nan 8.190 nan 0.000 0.447 783 A N -0.560 121.681 122.820 -0.965 0.000 1.902 783 A HA -0.238 4.088 4.320 0.010 0.000 0.217 783 A C 2.392 179.235 177.584 -1.234 0.000 1.181 783 A CA 2.505 53.863 52.037 -1.133 0.000 0.623 783 A CB -1.021 17.299 19.000 -1.135 0.000 0.818 783 A HN 0.508 nan 8.150 nan 0.000 0.443 784 T N -0.513 113.563 114.554 -0.797 0.000 2.635 784 T HA -0.203 4.153 4.350 0.010 0.000 0.267 784 T C 1.864 176.455 174.700 -0.180 0.000 1.040 784 T CA 1.751 63.658 62.100 -0.321 0.000 1.156 784 T CB -0.260 68.538 68.868 -0.117 0.000 0.863 784 T HN 0.701 nan 8.240 nan 0.000 0.430 785 E N 0.035 120.081 120.200 -0.256 0.000 2.058 785 E HA -0.110 4.246 4.350 0.010 0.000 0.194 785 E C 1.947 178.579 176.600 0.053 0.000 0.997 785 E CA 1.146 57.490 56.400 -0.093 0.000 0.801 785 E CB -0.233 29.401 29.700 -0.111 0.000 0.746 785 E HN 0.635 nan 8.360 nan 0.000 0.450 786 F N -0.693 119.142 119.950 -0.193 0.000 2.095 786 F HA -0.254 4.279 4.527 0.010 0.000 0.298 786 F C 2.180 177.971 175.800 -0.016 0.000 1.104 786 F CA 0.146 58.056 58.000 -0.150 0.000 1.232 786 F CB -0.311 38.540 39.000 -0.248 0.000 0.987 786 F HN 0.237 nan 8.300 nan 0.000 0.475 787 W N 1.184 122.569 121.300 0.142 0.000 2.363 787 W HA -0.132 4.534 4.660 0.011 0.000 0.296 787 W C 2.240 178.778 176.519 0.032 0.000 1.212 787 W CA 0.774 58.157 57.345 0.063 0.000 1.260 787 W CB -1.237 28.242 29.460 0.031 0.000 1.131 787 W HN 0.209 nan 8.180 nan 0.000 0.530 788 E N 0.036 120.381 120.200 0.242 0.000 2.150 788 E HA -0.225 4.131 4.350 0.010 0.000 0.193 788 E C 1.953 178.581 176.600 0.046 0.000 0.985 788 E CA 0.954 57.430 56.400 0.127 0.000 0.814 788 E CB -0.529 29.227 29.700 0.094 0.000 0.752 788 E HN 0.444 nan 8.360 nan 0.000 0.466 789 Q N 0.568 120.387 119.800 0.031 0.000 2.172 789 Q HA -0.091 4.255 4.340 0.010 0.000 0.200 789 Q C 2.194 178.146 176.000 -0.079 0.000 0.964 789 Q CA 1.208 56.944 55.803 -0.112 0.000 0.855 789 Q CB -0.143 28.533 28.738 -0.104 0.000 0.918 789 Q HN 0.290 nan 8.270 nan 0.000 0.444 790 G N 0.802 109.631 108.800 0.049 0.000 2.440 790 G HA2 -0.271 3.695 3.960 0.010 0.000 0.218 790 G HA3 -0.271 3.695 3.960 0.010 0.000 0.218 790 G C 1.029 175.954 174.900 0.042 0.000 1.154 790 G CA 0.996 46.136 45.100 0.066 0.000 0.767 790 G HN 0.354 nan 8.290 nan 0.000 0.552 791 D N 0.108 120.535 120.400 0.046 0.000 2.149 791 D HA -0.080 4.566 4.640 0.010 0.000 0.198 791 D C 2.488 178.801 176.300 0.022 0.000 0.990 791 D CA 0.548 54.568 54.000 0.032 0.000 0.839 791 D CB -0.067 40.756 40.800 0.038 0.000 0.948 791 D HN 0.142 nan 8.370 nan 0.000 0.460 792 L N 1.173 122.388 121.223 -0.013 0.000 2.005 792 L HA -0.106 4.240 4.340 0.010 0.000 0.207 792 L C 2.285 179.203 176.870 0.080 0.000 1.072 792 L CA 1.445 56.284 54.840 -0.003 0.000 0.744 792 L CB -0.884 41.083 42.059 -0.153 0.000 0.895 792 L HN -0.015 nan 8.230 nan 0.000 0.433 793 E N -0.955 119.281 120.200 0.060 0.000 2.114 793 E HA -0.299 4.057 4.350 0.010 0.000 0.199 793 E C 2.392 179.050 176.600 0.097 0.000 1.008 793 E CA 1.604 58.087 56.400 0.138 0.000 0.810 793 E CB -0.108 29.656 29.700 0.107 0.000 0.739 793 E HN 0.277 nan 8.360 nan 0.000 0.456 794 R N -0.124 120.413 120.500 0.063 0.000 2.070 794 R HA -0.129 4.217 4.340 0.010 0.000 0.232 794 R C 2.442 178.772 176.300 0.050 0.000 1.138 794 R CA 2.033 58.162 56.100 0.048 0.000 0.936 794 R CB -0.381 29.938 30.300 0.032 0.000 0.839 794 R HN 0.193 nan 8.270 nan 0.000 0.429 795 T N 0.404 114.989 114.554 0.052 0.000 2.580 795 T HA -0.185 4.171 4.350 0.010 0.000 0.265 795 T C 1.826 176.565 174.700 0.065 0.000 1.063 795 T CA 2.041 64.172 62.100 0.053 0.000 1.170 795 T CB -0.515 68.386 68.868 0.055 0.000 0.863 795 T HN 0.346 nan 8.240 nan 0.000 0.418 796 V N -0.876 119.096 119.914 0.097 0.000 2.825 796 V HA 0.344 4.471 4.120 0.010 0.000 0.246 796 V C 1.728 177.872 176.094 0.085 0.000 1.068 796 V CA 0.915 63.275 62.300 0.100 0.000 1.088 796 V CB -0.551 31.355 31.823 0.139 0.000 0.733 796 V HN 0.441 nan 8.190 nan 0.000 0.468 797 L N 1.178 122.464 121.223 0.105 0.000 2.769 797 L HA 0.339 4.685 4.340 0.010 0.000 0.240 797 L C 0.305 177.208 176.870 0.056 0.000 1.163 797 L CA -0.162 54.722 54.840 0.074 0.000 0.962 797 L CB -0.070 42.048 42.059 0.099 0.000 1.258 797 L HN 0.424 nan 8.230 nan 0.000 0.513 798 Q N 1.179 121.010 119.800 0.053 0.000 2.374 798 Q HA -0.249 4.098 4.340 0.010 0.000 0.363 798 Q C -0.389 175.633 176.000 0.038 0.000 1.274 798 Q CA 1.081 56.907 55.803 0.040 0.000 1.135 798 Q CB -1.343 27.411 28.738 0.028 0.000 1.271 798 Q HN 0.589 nan 8.270 nan 0.000 0.304 799 Q N 0.389 120.216 119.800 0.045 0.000 2.451 799 Q HA 0.319 4.665 4.340 0.010 0.000 0.281 799 Q C -0.614 175.407 176.000 0.035 0.000 1.099 799 Q CA -0.976 54.852 55.803 0.040 0.000 0.806 799 Q CB 1.721 30.490 28.738 0.052 0.000 1.419 799 Q HN 0.228 nan 8.270 nan 0.000 0.427 800 Q N 3.225 123.041 119.800 0.028 0.000 2.369 800 Q HA 0.229 4.575 4.340 0.010 0.000 0.247 800 Q C -2.214 173.803 176.000 0.028 0.000 1.083 800 Q CA -1.483 54.334 55.803 0.024 0.000 0.905 800 Q CB 0.428 29.176 28.738 0.017 0.000 1.305 800 Q HN 0.309 nan 8.270 nan 0.000 0.465 801 P HA 0.049 nan 4.420 nan 0.000 0.267 801 P C 0.310 177.630 177.300 0.034 0.000 1.205 801 P CA -0.105 63.019 63.100 0.039 0.000 0.765 801 P CB 0.217 31.947 31.700 0.049 0.000 0.828 802 I N 1.663 122.249 120.570 0.026 0.000 2.892 802 I HA 0.103 4.279 4.170 0.010 0.000 0.287 802 I C -1.424 174.715 176.117 0.036 0.000 1.205 802 I CA -1.721 59.590 61.300 0.020 0.000 1.409 802 I CB -0.515 37.487 38.000 0.002 0.000 1.367 802 I HN 0.119 nan 8.210 nan 0.000 0.597 803 P HA -0.280 nan 4.420 nan 0.000 0.219 803 P C 1.810 179.177 177.300 0.112 0.000 1.158 803 P CA 1.874 65.011 63.100 0.062 0.000 0.895 803 P CB -0.078 31.650 31.700 0.046 0.000 0.792 804 M N -2.759 116.889 119.600 0.080 0.000 2.337 804 M HA -0.196 4.290 4.480 0.010 0.000 0.261 804 M C 1.492 177.905 176.300 0.188 0.000 1.067 804 M CA 1.779 57.139 55.300 0.098 0.000 1.074 804 M CB -0.224 32.356 32.600 -0.033 0.000 1.395 804 M HN -0.076 nan 8.290 nan 0.000 0.431 805 M N -0.886 118.818 119.600 0.173 0.000 2.333 805 M HA 0.120 4.606 4.480 0.010 0.000 0.257 805 M C -0.391 176.100 176.300 0.318 0.000 1.078 805 M CA 0.140 55.576 55.300 0.227 0.000 1.005 805 M CB 0.531 33.180 32.600 0.082 0.000 1.444 805 M HN -0.120 nan 8.290 nan 0.000 0.496 806 D N 0.208 120.766 120.400 0.262 0.000 2.233 806 D HA 0.173 4.819 4.640 0.010 0.000 0.240 806 D C 0.984 177.211 176.300 -0.122 0.000 1.074 806 D CA -0.133 53.921 54.000 0.090 0.000 0.838 806 D CB 1.115 41.939 40.800 0.040 0.000 1.124 806 D HN 0.318 nan 8.370 nan 0.000 0.475 807 R N 2.830 123.121 120.500 -0.349 0.000 2.189 807 R HA -0.026 4.320 4.340 0.010 0.000 0.218 807 R C 0.405 176.390 176.300 -0.525 0.000 1.074 807 R CA 0.500 56.111 56.100 -0.815 0.000 0.991 807 R CB -0.205 29.752 30.300 -0.573 0.000 0.883 807 R HN 0.187 nan 8.270 nan 0.000 0.457 808 N N 1.064 119.605 118.700 -0.265 0.000 2.550 808 N HA -0.036 4.710 4.740 0.010 0.000 0.186 808 N C -0.376 175.058 175.510 -0.128 0.000 1.110 808 N CA 0.942 53.890 53.050 -0.170 0.000 0.912 808 N CB 0.224 38.652 38.487 -0.098 0.000 0.968 808 N HN 0.164 nan 8.380 nan 0.000 0.448 809 K N 0.792 121.120 120.400 -0.120 0.000 2.432 809 K HA 0.290 4.617 4.320 0.010 0.000 0.226 809 K C 0.669 177.271 176.600 0.003 0.000 1.057 809 K CA -0.284 55.984 56.287 -0.032 0.000 1.034 809 K CB 0.944 33.460 32.500 0.027 0.000 1.561 809 K HN 0.032 nan 8.250 nan 0.000 0.492 810 R N 0.178 120.657 120.500 -0.034 0.000 2.094 810 R HA 0.006 4.352 4.340 0.010 0.000 0.214 810 R C 0.005 176.390 176.300 0.143 0.000 1.174 810 R CA 0.400 56.525 56.100 0.042 0.000 0.919 810 R CB -0.324 29.957 30.300 -0.031 0.000 0.795 810 R HN 0.376 nan 8.270 nan 0.000 0.465 811 D N 1.904 122.362 120.400 0.097 0.000 3.402 811 D HA -0.121 4.525 4.640 0.010 0.000 0.241 811 D C 0.506 176.864 176.300 0.095 0.000 1.185 811 D CA 1.035 55.095 54.000 0.099 0.000 1.661 811 D CB -0.053 40.788 40.800 0.069 0.000 1.198 811 D HN 0.297 nan 8.370 nan 0.000 0.553 812 E N -0.524 119.744 120.200 0.113 0.000 2.617 812 E HA 0.070 4.426 4.350 0.010 0.000 0.208 812 E C 2.095 178.724 176.600 0.047 0.000 0.888 812 E CA -0.268 56.183 56.400 0.085 0.000 1.485 812 E CB -0.002 29.758 29.700 0.100 0.000 1.482 812 E HN 0.275 nan 8.360 nan 0.000 0.813 813 L N 1.618 122.865 121.223 0.039 0.000 2.013 813 L HA -0.162 4.184 4.340 0.010 0.000 0.212 813 L C -0.721 176.035 176.870 -0.190 0.000 1.073 813 L CA 2.098 56.874 54.840 -0.108 0.000 0.753 813 L CB -1.155 40.828 42.059 -0.127 0.000 0.890 813 L HN 0.096 nan 8.230 nan 0.000 0.432 814 P HA -0.205 nan 4.420 nan 0.000 0.214 814 P C 1.134 178.443 177.300 0.015 0.000 1.163 814 P CA 1.579 64.729 63.100 0.083 0.000 0.883 814 P CB -0.070 31.789 31.700 0.264 0.000 0.788 815 K N -1.113 119.307 120.400 0.035 0.000 2.211 815 K HA -0.044 4.282 4.320 0.010 0.000 0.203 815 K C 1.755 178.357 176.600 0.003 0.000 1.050 815 K CA 1.012 57.320 56.287 0.034 0.000 0.945 815 K CB -0.996 31.530 32.500 0.043 0.000 0.732 815 K HN -0.010 nan 8.250 nan 0.000 0.451 816 L N 1.732 122.932 121.223 -0.038 0.000 2.056 816 L HA -0.091 4.255 4.340 0.010 0.000 0.207 816 L C 2.504 179.343 176.870 -0.052 0.000 1.078 816 L CA 1.664 56.481 54.840 -0.038 0.000 0.749 816 L CB -0.806 41.223 42.059 -0.051 0.000 0.901 816 L HN 0.249 nan 8.230 nan 0.000 0.433 817 Q N -0.841 118.823 119.800 -0.226 0.000 2.079 817 Q HA -0.096 4.250 4.340 0.010 0.000 0.200 817 Q C 2.395 178.378 176.000 -0.027 0.000 0.974 817 Q CA 1.221 56.849 55.803 -0.292 0.000 0.840 817 Q CB -0.445 27.628 28.738 -1.107 0.000 0.898 817 Q HN 0.340 nan 8.270 nan 0.000 0.430 818 V N 0.441 120.355 119.914 0.000 0.000 2.233 818 V HA -0.232 3.894 4.120 0.010 0.000 0.247 818 V C 2.376 178.539 176.094 0.115 0.000 1.050 818 V CA 2.064 64.427 62.300 0.106 0.000 1.010 818 V CB -1.402 30.489 31.823 0.114 0.000 0.637 818 V HN 0.452 nan 8.190 nan 0.000 0.444 819 G N -0.627 108.236 108.800 0.106 0.000 2.513 819 G HA2 -0.374 3.592 3.960 0.010 0.000 0.219 819 G HA3 -0.374 3.592 3.960 0.010 0.000 0.219 819 G C 1.548 176.579 174.900 0.217 0.000 1.160 819 G CA 1.349 46.528 45.100 0.131 0.000 0.767 819 G HN 0.470 nan 8.290 nan 0.000 0.571 820 F N 1.507 121.500 119.950 0.071 0.000 2.069 820 F HA -0.070 4.462 4.527 0.010 0.000 0.298 820 F C 2.523 178.402 175.800 0.132 0.000 1.113 820 F CA 1.393 59.458 58.000 0.107 0.000 1.214 820 F CB -0.449 38.572 39.000 0.035 0.000 0.978 820 F HN 0.142 nan 8.300 nan 0.000 0.474 821 I N 0.289 120.844 120.570 -0.025 0.000 2.127 821 I HA -0.332 3.844 4.170 0.010 0.000 0.241 821 I C 2.202 178.277 176.117 -0.070 0.000 1.075 821 I CA 1.718 62.943 61.300 -0.124 0.000 1.334 821 I CB -0.667 37.374 38.000 0.067 0.000 1.040 821 I HN 0.110 nan 8.210 nan 0.000 0.405 822 D N 0.468 120.891 120.400 0.038 0.000 2.104 822 D HA -0.231 4.415 4.640 0.010 0.000 0.194 822 D C 1.921 178.286 176.300 0.108 0.000 0.994 822 D CA 1.526 55.569 54.000 0.072 0.000 0.830 822 D CB -0.386 40.474 40.800 0.101 0.000 0.959 822 D HN 0.272 nan 8.370 nan 0.000 0.452 823 F N 0.479 120.421 119.950 -0.012 0.000 2.293 823 F HA -0.052 4.481 4.527 0.011 0.000 0.297 823 F C 1.901 177.720 175.800 0.032 0.000 1.089 823 F CA 0.765 58.779 58.000 0.024 0.000 1.377 823 F CB 0.105 39.137 39.000 0.055 0.000 1.051 823 F HN -0.213 nan 8.300 nan 0.000 0.511 824 V N -1.859 117.941 119.914 -0.189 0.000 2.854 824 V HA -0.089 4.037 4.120 0.010 0.000 0.236 824 V C 2.286 178.255 176.094 -0.208 0.000 1.157 824 V CA 1.191 63.339 62.300 -0.253 0.000 1.187 824 V CB -0.234 31.407 31.823 -0.303 0.000 0.949 824 V HN 0.358 nan 8.190 nan 0.000 0.488 825 C N 0.274 119.372 119.300 -0.337 0.000 2.543 825 C HA -0.093 4.373 4.460 0.010 0.000 0.281 825 C C 3.212 178.182 174.990 -0.033 0.000 1.276 825 C CA 1.615 60.510 59.018 -0.205 0.000 1.700 825 C CB -0.966 26.697 27.740 -0.128 0.000 2.093 825 C HN 0.670 nan 8.230 nan 0.000 0.488 826 T N -0.053 114.502 114.554 0.001 0.000 2.720 826 T HA -0.315 4.041 4.350 0.010 0.000 0.268 826 T C 1.835 176.530 174.700 -0.008 0.000 1.037 826 T CA 2.185 64.313 62.100 0.046 0.000 1.144 826 T CB -0.522 68.358 68.868 0.020 0.000 0.864 826 T HN 0.653 nan 8.240 nan 0.000 0.444 827 Q N -0.462 119.287 119.800 -0.084 0.000 2.226 827 Q HA -0.029 4.317 4.340 0.010 0.000 0.204 827 Q C 2.206 178.050 176.000 -0.261 0.000 0.975 827 Q CA 1.378 57.022 55.803 -0.265 0.000 0.866 827 Q CB -0.195 28.325 28.738 -0.363 0.000 0.915 827 Q HN 0.585 nan 8.270 nan 0.000 0.440 828 L N -0.941 120.276 121.223 -0.010 0.000 2.068 828 L HA -0.107 4.239 4.340 0.010 0.000 0.204 828 L C 1.592 178.442 176.870 -0.032 0.000 1.076 828 L CA 1.701 56.606 54.840 0.108 0.000 0.753 828 L CB -0.638 41.374 42.059 -0.079 0.000 0.910 828 L HN 0.204 nan 8.230 nan 0.000 0.439 829 Y N 0.248 120.567 120.300 0.032 0.000 2.293 829 Y HA -0.163 4.393 4.550 0.010 0.000 0.291 829 Y C 2.522 178.418 175.900 -0.006 0.000 1.137 829 Y CA 1.328 59.421 58.100 -0.011 0.000 1.202 829 Y CB -0.257 38.156 38.460 -0.079 0.000 0.990 829 Y HN 0.324 nan 8.280 nan 0.000 0.537 830 E N 0.147 120.413 120.200 0.109 0.000 2.118 830 E HA -0.246 4.110 4.350 0.010 0.000 0.195 830 E C 2.376 179.045 176.600 0.115 0.000 0.992 830 E CA 0.991 57.432 56.400 0.068 0.000 0.804 830 E CB -0.213 29.483 29.700 -0.006 0.000 0.741 830 E HN 0.507 nan 8.360 nan 0.000 0.458 831 A N 1.036 123.894 122.820 0.062 0.000 1.897 831 A HA -0.124 4.202 4.320 0.010 0.000 0.215 831 A C 2.129 179.808 177.584 0.158 0.000 1.181 831 A CA 0.774 52.851 52.037 0.066 0.000 0.620 831 A CB -0.479 18.554 19.000 0.056 0.000 0.821 831 A HN 0.227 nan 8.150 nan 0.000 0.443 832 L N 0.057 121.421 121.223 0.235 0.000 2.127 832 L HA -0.123 4.223 4.340 0.010 0.000 0.211 832 L C 2.287 179.267 176.870 0.182 0.000 1.089 832 L CA 2.664 57.663 54.840 0.263 0.000 0.757 832 L CB -0.933 41.265 42.059 0.233 0.000 0.899 832 L HN 0.356 nan 8.230 nan 0.000 0.434 833 T N -1.591 113.039 114.554 0.128 0.000 2.867 833 T HA -0.134 4.222 4.350 0.010 0.000 0.268 833 T C 1.710 176.390 174.700 -0.032 0.000 1.057 833 T CA 1.255 63.387 62.100 0.054 0.000 1.136 833 T CB -0.380 68.517 68.868 0.048 0.000 0.874 833 T HN 0.495 nan 8.240 nan 0.000 0.466 834 H N 0.205 119.276 119.070 0.002 0.000 2.389 834 H HA 0.056 4.618 4.556 0.010 0.000 0.299 834 H C 2.426 177.737 175.328 -0.029 0.000 1.081 834 H CA 0.986 57.011 56.048 -0.038 0.000 1.345 834 H CB -0.234 29.466 29.762 -0.105 0.000 1.393 834 H HN 0.195 nan 8.280 nan 0.000 0.520 835 V N -0.002 119.961 119.914 0.082 0.000 2.407 835 V HA -0.117 4.009 4.120 0.010 0.000 0.248 835 V C 1.012 177.169 176.094 0.106 0.000 1.055 835 V CA 1.247 63.583 62.300 0.060 0.000 1.049 835 V CB -0.057 31.805 31.823 0.065 0.000 0.662 835 V HN 0.158 nan 8.190 nan 0.000 0.455 836 S N -1.581 114.187 115.700 0.113 0.000 2.680 836 S HA 0.236 4.712 4.470 0.010 0.000 0.262 836 S C 0.563 175.211 174.600 0.081 0.000 1.138 836 S CA -0.582 57.681 58.200 0.105 0.000 1.072 836 S CB 1.191 64.480 63.200 0.147 0.000 1.097 836 S HN 0.455 nan 8.310 nan 0.000 0.468 837 E N 2.660 122.887 120.200 0.045 0.000 2.169 837 E HA -0.245 4.111 4.350 0.010 0.000 0.202 837 E C 0.420 177.064 176.600 0.074 0.000 1.016 837 E CA 1.853 58.267 56.400 0.023 0.000 0.817 837 E CB 0.066 29.764 29.700 -0.004 0.000 0.736 837 E HN 0.704 nan 8.360 nan 0.000 0.462 838 D N -0.674 119.785 120.400 0.098 0.000 2.363 838 D HA -0.051 4.595 4.640 0.010 0.000 0.226 838 D C 1.054 177.462 176.300 0.179 0.000 1.020 838 D CA 0.319 54.404 54.000 0.142 0.000 0.892 838 D CB -0.051 40.831 40.800 0.136 0.000 0.900 838 D HN 0.261 nan 8.370 nan 0.000 0.531 839 C N 0.489 119.856 119.300 0.112 0.000 2.626 839 C HA 0.060 4.526 4.460 0.010 0.000 0.266 839 C C 2.159 177.062 174.990 -0.146 0.000 1.317 839 C CA -0.825 58.164 59.018 -0.048 0.000 1.716 839 C CB -1.827 25.930 27.740 0.028 0.000 1.819 839 C HN 0.259 nan 8.230 nan 0.000 0.578 840 F N 3.696 123.562 119.950 -0.139 0.000 2.115 840 F HA -0.127 4.406 4.527 0.010 0.000 0.300 840 F C -0.743 174.935 175.800 -0.203 0.000 1.092 840 F CA 1.768 59.684 58.000 -0.141 0.000 1.245 840 F CB -1.502 37.445 39.000 -0.089 0.000 0.995 840 F HN 0.175 nan 8.300 nan 0.000 0.481 841 P HA -0.181 nan 4.420 nan 0.000 0.219 841 P C 2.029 178.967 177.300 -0.604 0.000 1.146 841 P CA 1.568 64.388 63.100 -0.466 0.000 0.808 841 P CB -0.140 31.458 31.700 -0.169 0.000 0.779 842 L N -1.567 119.202 121.223 -0.756 0.000 1.994 842 L HA -0.189 4.157 4.340 0.010 0.000 0.208 842 L C 2.349 178.802 176.870 -0.695 0.000 1.071 842 L CA 1.214 55.613 54.840 -0.735 0.000 0.745 842 L CB -1.143 40.481 42.059 -0.725 0.000 0.892 842 L HN 0.023 nan 8.230 nan 0.000 0.431 843 L N 0.131 121.020 121.223 -0.557 0.000 2.046 843 L HA -0.240 4.106 4.340 0.010 0.000 0.208 843 L C 2.095 178.682 176.870 -0.471 0.000 1.077 843 L CA 1.920 56.519 54.840 -0.402 0.000 0.747 843 L CB -0.717 41.211 42.059 -0.218 0.000 0.896 843 L HN 0.204 nan 8.230 nan 0.000 0.432 844 D N -0.611 119.310 120.400 -0.798 0.000 2.106 844 D HA -0.184 4.462 4.640 0.010 0.000 0.191 844 D C 2.146 178.240 176.300 -0.343 0.000 0.997 844 D CA 1.668 55.281 54.000 -0.644 0.000 0.834 844 D CB -0.621 39.668 40.800 -0.852 0.000 0.956 844 D HN 0.439 nan 8.370 nan 0.000 0.448 845 G N -0.128 108.466 108.800 -0.342 0.000 2.440 845 G HA2 -0.305 3.661 3.960 0.010 0.000 0.218 845 G HA3 -0.305 3.661 3.960 0.010 0.000 0.218 845 G C 2.100 176.904 174.900 -0.159 0.000 1.154 845 G CA 1.157 46.130 45.100 -0.211 0.000 0.767 845 G HN 0.495 nan 8.290 nan 0.000 0.552 846 C N 0.372 119.538 119.300 -0.224 0.000 2.432 846 C HA 0.060 4.526 4.460 0.010 0.000 0.277 846 C C 3.020 177.983 174.990 -0.045 0.000 1.249 846 C CA 1.227 60.172 59.018 -0.121 0.000 1.725 846 C CB -0.888 26.756 27.740 -0.161 0.000 2.028 846 C HN 0.499 nan 8.230 nan 0.000 0.477 847 R N 0.372 120.822 120.500 -0.084 0.000 2.081 847 R HA -0.090 4.256 4.340 0.010 0.000 0.235 847 R C 2.421 178.695 176.300 -0.043 0.000 1.131 847 R CA 1.550 57.623 56.100 -0.044 0.000 0.960 847 R CB -0.242 30.028 30.300 -0.050 0.000 0.856 847 R HN 0.579 nan 8.270 nan 0.000 0.436 848 K N 0.187 120.544 120.400 -0.072 0.000 2.063 848 K HA -0.099 4.227 4.320 0.010 0.000 0.208 848 K C 1.758 178.301 176.600 -0.096 0.000 1.048 848 K CA 1.308 57.543 56.287 -0.086 0.000 0.928 848 K CB -0.078 32.370 32.500 -0.087 0.000 0.713 848 K HN 0.131 nan 8.250 nan 0.000 0.442 849 N N 0.671 119.361 118.700 -0.018 0.000 2.309 849 N HA -0.141 4.605 4.740 0.010 0.000 0.182 849 N C 1.641 177.216 175.510 0.109 0.000 1.018 849 N CA 0.757 53.840 53.050 0.056 0.000 0.876 849 N CB -0.069 38.558 38.487 0.233 0.000 0.972 849 N HN 0.192 nan 8.380 nan 0.000 0.434 850 R N 1.286 121.855 120.500 0.114 0.000 2.075 850 R HA -0.068 4.278 4.340 0.010 0.000 0.232 850 R C 1.790 178.125 176.300 0.059 0.000 1.126 850 R CA 1.217 57.406 56.100 0.149 0.000 0.963 850 R CB 0.036 30.395 30.300 0.099 0.000 0.858 850 R HN 0.368 nan 8.270 nan 0.000 0.435 851 Q N 0.011 119.786 119.800 -0.043 0.000 2.096 851 Q HA -0.160 4.186 4.340 0.010 0.000 0.204 851 Q C 2.112 177.994 176.000 -0.197 0.000 0.982 851 Q CA 1.281 57.025 55.803 -0.098 0.000 0.850 851 Q CB -0.017 28.649 28.738 -0.120 0.000 0.901 851 Q HN 0.140 nan 8.270 nan 0.000 0.422 852 K N 0.147 120.312 120.400 -0.391 0.000 2.025 852 K HA -0.144 4.182 4.320 0.010 0.000 0.207 852 K C 1.731 177.993 176.600 -0.564 0.000 1.049 852 K CA 1.171 56.987 56.287 -0.784 0.000 0.933 852 K CB -0.359 31.150 32.500 -1.651 0.000 0.714 852 K HN 0.370 nan 8.250 nan 0.000 0.438 853 W N 1.623 122.804 121.300 -0.198 0.000 2.358 853 W HA -0.203 4.463 4.660 0.010 0.000 0.303 853 W C 2.595 179.112 176.519 -0.003 0.000 1.208 853 W CA 0.658 58.012 57.345 0.015 0.000 1.274 853 W CB -0.274 29.260 29.460 0.123 0.000 1.138 853 W HN 0.198 nan 8.180 nan 0.000 0.515 854 Q N 0.977 120.893 119.800 0.194 0.000 2.181 854 Q HA -0.157 4.189 4.340 0.010 0.000 0.205 854 Q C 2.061 178.095 176.000 0.056 0.000 0.980 854 Q CA 2.246 58.116 55.803 0.112 0.000 0.862 854 Q CB -0.634 28.144 28.738 0.068 0.000 0.905 854 Q HN 0.196 nan 8.270 nan 0.000 0.429 855 A N -0.135 122.680 122.820 -0.008 0.000 1.898 855 A HA -0.092 4.234 4.320 0.010 0.000 0.216 855 A C 2.070 179.662 177.584 0.012 0.000 1.181 855 A CA 1.272 53.288 52.037 -0.035 0.000 0.620 855 A CB -0.636 18.294 19.000 -0.117 0.000 0.819 855 A HN 0.446 nan 8.150 nan 0.000 0.442 856 L N -0.795 120.461 121.223 0.055 0.000 2.141 856 L HA -0.127 4.219 4.340 0.010 0.000 0.209 856 L C 2.914 179.871 176.870 0.145 0.000 1.094 856 L CA 0.799 55.716 54.840 0.127 0.000 0.763 856 L CB -0.402 41.800 42.059 0.238 0.000 0.908 856 L HN 0.424 nan 8.230 nan 0.000 0.437 857 A N -0.076 122.837 122.820 0.156 0.000 2.178 857 A HA -0.163 4.163 4.320 0.010 0.000 0.218 857 A C 1.672 179.304 177.584 0.081 0.000 1.157 857 A CA 1.332 53.443 52.037 0.124 0.000 0.689 857 A CB -0.327 18.746 19.000 0.121 0.000 0.787 857 A HN 0.543 nan 8.150 nan 0.000 0.465 858 E N -1.234 119.005 120.200 0.065 0.000 2.603 858 E HA 0.332 4.688 4.350 0.010 0.000 0.211 858 E C -0.335 176.289 176.600 0.041 0.000 0.995 858 E CA -0.388 56.039 56.400 0.045 0.000 0.990 858 E CB 0.250 29.969 29.700 0.031 0.000 1.036 858 E HN 0.487 nan 8.360 nan 0.000 0.475 859 Q N 0.000 119.832 119.800 0.054 0.000 2.315 859 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 859 Q CA 0.000 55.834 55.803 0.051 0.000 1.022 859 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 859 Q HN 0.000 nan 8.270 nan 0.000 0.481