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 2pfi_1_B DATA FIRST_RESID 542 DATA SEQUENCE SHHVRVEHFM NHSITTLAKD TPLEEVVKVV TSTDVTEYPL VESTESQILV DATA SEQUENCE GIVQRAQLVQ ALQAEPPXXX XGHQQCLQDI LARGCPTEPV TLTLFSETTL DATA SEQUENCE HQAQNLFKLL NLQSLFVTSR GRAVGCVSWV EMKKAISNLT NPPAPKEFLE DATA SEQUENCE VL 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 542 S HA 0.000 nan 4.470 nan 0.000 0.327 542 S C 0.000 174.604 174.600 0.007 0.000 1.055 542 S CA 0.000 58.206 58.200 0.010 0.000 1.107 542 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 543 H N 1.115 120.319 119.070 0.223 0.000 2.525 543 H HA 0.196 4.753 4.556 0.000 0.000 0.275 543 H C 1.934 177.375 175.328 0.188 0.000 0.984 543 H CA 1.518 57.655 56.048 0.150 0.000 1.264 543 H CB -0.124 29.678 29.762 0.067 0.000 1.432 543 H HN 0.721 nan 8.280 nan 0.000 0.549 544 H N -0.525 118.650 119.070 0.175 0.000 2.547 544 H HA 0.134 4.690 4.556 0.000 0.000 0.272 544 H C 0.471 175.908 175.328 0.182 0.000 0.971 544 H CA 0.070 56.206 56.048 0.147 0.000 1.245 544 H CB -0.427 29.393 29.762 0.097 0.000 1.440 544 H HN -0.104 nan 8.280 nan 0.000 0.540 545 V N 3.211 122.920 119.914 -0.343 0.000 2.498 545 V HA 0.263 4.384 4.120 0.000 0.000 0.279 545 V C 0.422 176.663 176.094 0.245 0.000 1.048 545 V CA -0.454 61.798 62.300 -0.081 0.000 0.967 545 V CB 1.261 32.954 31.823 -0.217 0.000 0.988 545 V HN 0.314 nan 8.190 nan 0.000 0.473 546 R N 2.761 123.536 120.500 0.459 0.000 2.787 546 R HA 0.497 4.837 4.340 0.000 0.000 0.271 546 R C 0.803 177.087 176.300 -0.027 0.000 0.993 546 R CA -0.902 55.276 56.100 0.130 0.000 0.993 546 R CB 1.699 31.944 30.300 -0.091 0.000 1.155 546 R HN 0.408 nan 8.270 nan 0.000 0.486 547 V N 1.835 121.610 119.914 -0.230 0.000 2.380 547 V HA -0.300 3.820 4.120 0.000 0.000 0.251 547 V C 2.200 177.846 176.094 -0.746 0.000 1.063 547 V CA 2.405 64.241 62.300 -0.774 0.000 1.055 547 V CB -0.807 30.745 31.823 -0.452 0.000 0.657 547 V HN 0.863 nan 8.190 nan 0.000 0.455 548 E N -0.986 118.955 120.200 -0.431 0.000 2.333 548 E HA -0.270 4.081 4.350 0.000 0.000 0.198 548 E C 1.884 178.346 176.600 -0.230 0.000 1.007 548 E CA 1.497 57.698 56.400 -0.331 0.000 0.845 548 E CB -0.401 29.150 29.700 -0.247 0.000 0.766 548 E HN 0.693 nan 8.360 nan 0.000 0.507 549 H N 0.106 119.103 119.070 -0.121 0.000 2.428 549 H HA -0.038 4.518 4.556 0.000 0.000 0.296 549 H C 1.438 176.824 175.328 0.097 0.000 1.062 549 H CA 1.491 57.560 56.048 0.035 0.000 1.350 549 H CB 0.001 29.835 29.762 0.120 0.000 1.403 549 H HN 0.537 nan 8.280 nan 0.000 0.533 550 F N -0.510 119.489 119.950 0.081 0.000 2.746 550 F HA 0.282 4.809 4.527 0.000 0.000 0.320 550 F C 0.774 176.545 175.800 -0.049 0.000 1.097 550 F CA -0.863 57.146 58.000 0.015 0.000 1.195 550 F CB -0.416 38.572 39.000 -0.020 0.000 1.056 550 F HN -0.189 nan 8.300 nan 0.000 0.562 551 M N 1.373 120.710 119.600 -0.440 0.000 2.232 551 M HA 0.242 4.723 4.480 0.000 0.000 0.321 551 M C -0.209 175.945 176.300 -0.243 0.000 1.101 551 M CA -0.186 54.883 55.300 -0.385 0.000 1.181 551 M CB 0.304 32.599 32.600 -0.507 0.000 1.432 551 M HN 0.153 nan 8.290 nan 0.000 0.457 552 N N 0.583 119.186 118.700 -0.163 0.000 2.422 552 N HA 0.129 4.869 4.740 0.000 0.000 0.264 552 N C 0.106 175.548 175.510 -0.113 0.000 1.063 552 N CA -0.114 52.898 53.050 -0.063 0.000 0.959 552 N CB 0.361 38.838 38.487 -0.016 0.000 1.087 552 N HN 0.642 nan 8.380 nan 0.000 0.483 553 H N 1.298 120.370 119.070 0.003 0.000 2.548 553 H HA 0.101 4.657 4.556 0.000 0.000 0.265 553 H C 0.054 175.396 175.328 0.025 0.000 0.969 553 H CA 0.293 56.347 56.048 0.009 0.000 1.155 553 H CB 0.512 30.277 29.762 0.006 0.000 1.394 553 H HN 0.429 nan 8.280 nan 0.000 0.570 554 S N 2.305 118.084 115.700 0.131 0.000 3.864 554 S HA 0.134 4.604 4.470 0.000 0.000 0.202 554 S C 0.795 175.449 174.600 0.089 0.000 1.402 554 S CA -0.196 58.062 58.200 0.096 0.000 1.072 554 S CB -1.287 61.958 63.200 0.075 0.000 1.383 554 S HN 0.311 nan 8.310 nan 0.000 0.458 555 I N -1.878 118.753 120.570 0.101 0.000 2.648 555 I HA 0.647 4.817 4.170 0.000 0.000 0.304 555 I C -0.476 175.711 176.117 0.116 0.000 1.009 555 I CA -0.683 60.691 61.300 0.125 0.000 1.114 555 I CB 2.097 40.191 38.000 0.156 0.000 1.293 555 I HN -0.178 nan 8.210 nan 0.000 0.449 556 T N 3.022 117.669 114.554 0.155 0.000 2.809 556 T HA 0.370 4.720 4.350 0.000 0.000 0.296 556 T C 0.095 174.876 174.700 0.136 0.000 1.015 556 T CA -0.523 61.661 62.100 0.141 0.000 0.954 556 T CB 0.919 69.896 68.868 0.182 0.000 0.950 556 T HN 0.859 nan 8.240 nan 0.000 0.450 557 T N 2.249 116.829 114.554 0.043 0.000 2.909 557 T HA 0.693 5.043 4.350 0.000 0.000 0.289 557 T C -0.119 174.560 174.700 -0.035 0.000 1.005 557 T CA -0.866 61.227 62.100 -0.011 0.000 1.084 557 T CB 0.509 69.347 68.868 -0.050 0.000 0.975 557 T HN 0.377 nan 8.240 nan 0.000 0.509 558 L N 2.015 123.202 121.223 -0.061 0.000 2.341 558 L HA 0.705 5.045 4.340 0.000 0.000 0.278 558 L C 0.288 177.113 176.870 -0.076 0.000 1.005 558 L CA -1.211 53.571 54.840 -0.096 0.000 0.818 558 L CB 1.696 43.662 42.059 -0.155 0.000 1.259 558 L HN 0.969 nan 8.230 nan 0.000 0.418 559 A N 2.642 125.421 122.820 -0.068 0.000 2.311 559 A HA 0.479 4.799 4.320 0.000 0.000 0.334 559 A C 0.710 178.262 177.584 -0.053 0.000 1.139 559 A CA -0.589 51.414 52.037 -0.056 0.000 0.830 559 A CB 1.111 20.083 19.000 -0.047 0.000 1.234 559 A HN 0.853 nan 8.150 nan 0.000 0.483 560 K N 0.157 120.530 120.400 -0.045 0.000 2.211 560 K HA -0.145 4.175 4.320 0.000 0.000 0.204 560 K C 0.240 176.816 176.600 -0.040 0.000 1.047 560 K CA 1.777 58.040 56.287 -0.040 0.000 0.935 560 K CB 0.010 32.490 32.500 -0.033 0.000 0.728 560 K HN 0.830 nan 8.250 nan 0.000 0.452 561 D N -0.392 119.984 120.400 -0.040 0.000 2.388 561 D HA -0.017 4.623 4.640 0.000 0.000 0.221 561 D C -0.265 176.010 176.300 -0.042 0.000 1.133 561 D CA -0.071 53.906 54.000 -0.039 0.000 0.831 561 D CB -0.140 40.640 40.800 -0.034 0.000 0.962 561 D HN -0.243 nan 8.370 nan 0.000 0.502 562 T N 2.815 117.340 114.554 -0.048 0.000 2.834 562 T HA 0.217 4.567 4.350 0.000 0.000 0.298 562 T C -2.413 172.257 174.700 -0.050 0.000 0.966 562 T CA -0.794 61.276 62.100 -0.051 0.000 1.141 562 T CB 1.144 69.973 68.868 -0.065 0.000 0.905 562 T HN 0.041 nan 8.240 nan 0.000 0.535 563 P HA 0.060 nan 4.420 nan 0.000 0.266 563 P C 0.807 178.081 177.300 -0.045 0.000 1.195 563 P CA -0.368 62.707 63.100 -0.042 0.000 0.768 563 P CB 0.469 32.148 31.700 -0.035 0.000 0.838 564 L N 3.347 124.545 121.223 -0.042 0.000 2.127 564 L HA -0.200 4.140 4.340 0.000 0.000 0.211 564 L C 2.100 178.949 176.870 -0.036 0.000 1.089 564 L CA 1.940 56.756 54.840 -0.039 0.000 0.757 564 L CB -1.066 40.975 42.059 -0.030 0.000 0.899 564 L HN 0.387 nan 8.230 nan 0.000 0.434 565 E N -0.464 119.718 120.200 -0.029 0.000 2.077 565 E HA -0.264 4.086 4.350 0.000 0.000 0.193 565 E C 2.098 178.681 176.600 -0.029 0.000 0.989 565 E CA 1.316 57.702 56.400 -0.023 0.000 0.800 565 E CB -0.045 29.645 29.700 -0.017 0.000 0.746 565 E HN 0.448 nan 8.360 nan 0.000 0.452 566 E N -0.537 119.642 120.200 -0.036 0.000 2.107 566 E HA -0.079 4.271 4.350 0.000 0.000 0.191 566 E C 1.931 178.494 176.600 -0.062 0.000 0.982 566 E CA 1.088 57.463 56.400 -0.041 0.000 0.809 566 E CB -0.214 29.461 29.700 -0.041 0.000 0.756 566 E HN 0.182 nan 8.360 nan 0.000 0.459 567 V N -0.123 119.746 119.914 -0.075 0.000 2.343 567 V HA -0.246 3.874 4.120 0.000 0.000 0.247 567 V C 2.394 178.428 176.094 -0.099 0.000 1.051 567 V CA 1.608 63.841 62.300 -0.112 0.000 1.036 567 V CB -0.509 31.250 31.823 -0.106 0.000 0.654 567 V HN 0.182 nan 8.190 nan 0.000 0.451 568 V N 0.027 119.905 119.914 -0.060 0.000 2.343 568 V HA -0.314 3.806 4.120 0.000 0.000 0.247 568 V C 2.439 178.515 176.094 -0.029 0.000 1.051 568 V CA 2.445 64.722 62.300 -0.038 0.000 1.036 568 V CB -0.706 31.104 31.823 -0.022 0.000 0.654 568 V HN 0.576 nan 8.190 nan 0.000 0.451 569 K N -0.081 120.302 120.400 -0.028 0.000 2.057 569 K HA -0.162 4.158 4.320 0.000 0.000 0.207 569 K C 2.077 178.669 176.600 -0.013 0.000 1.049 569 K CA 1.666 57.944 56.287 -0.015 0.000 0.931 569 K CB -0.179 32.313 32.500 -0.014 0.000 0.714 569 K HN 0.326 nan 8.250 nan 0.000 0.440 570 V N 0.772 120.662 119.914 -0.041 0.000 2.295 570 V HA -0.233 3.887 4.120 0.000 0.000 0.246 570 V C 2.343 178.435 176.094 -0.003 0.000 1.049 570 V CA 1.618 63.894 62.300 -0.040 0.000 1.024 570 V CB -0.204 31.538 31.823 -0.136 0.000 0.648 570 V HN 0.172 nan 8.190 nan 0.000 0.447 571 V N 0.889 120.773 119.914 -0.051 0.000 2.407 571 V HA -0.220 3.900 4.120 0.000 0.000 0.248 571 V C 2.534 178.676 176.094 0.079 0.000 1.055 571 V CA 2.419 64.742 62.300 0.039 0.000 1.049 571 V CB -1.090 30.729 31.823 -0.006 0.000 0.662 571 V HN 0.823 nan 8.190 nan 0.000 0.455 572 T N -2.384 112.194 114.554 0.040 0.000 3.129 572 T HA 0.015 4.365 4.350 0.000 0.000 0.251 572 T C 1.343 176.069 174.700 0.043 0.000 1.117 572 T CA 0.823 62.947 62.100 0.040 0.000 1.034 572 T CB -0.037 68.845 68.868 0.022 0.000 0.968 572 T HN 0.583 nan 8.240 nan 0.000 0.526 573 S N 0.190 115.923 115.700 0.054 0.000 2.666 573 S HA 0.281 4.751 4.470 0.000 0.000 0.239 573 S C 0.615 175.258 174.600 0.072 0.000 1.031 573 S CA -0.138 58.093 58.200 0.052 0.000 1.015 573 S CB 0.151 63.376 63.200 0.041 0.000 0.981 573 S HN 0.679 nan 8.310 nan 0.000 0.547 574 T N -0.265 114.352 114.554 0.105 0.000 2.901 574 T HA 0.618 4.969 4.350 0.000 0.000 0.293 574 T C -0.794 173.963 174.700 0.095 0.000 1.084 574 T CA -0.248 61.922 62.100 0.118 0.000 1.008 574 T CB 2.001 70.995 68.868 0.210 0.000 1.170 574 T HN 0.124 nan 8.240 nan 0.000 0.509 575 D N -0.057 120.371 120.400 0.047 0.000 2.540 575 D HA 0.108 4.748 4.640 0.000 0.000 0.229 575 D C 0.796 177.074 176.300 -0.036 0.000 1.250 575 D CA -0.215 53.795 54.000 0.017 0.000 0.817 575 D CB -0.288 40.521 40.800 0.015 0.000 1.060 575 D HN 0.605 nan 8.370 nan 0.000 0.508 576 V N -1.394 118.462 119.914 -0.098 0.000 3.139 576 V HA 0.163 4.283 4.120 0.000 0.000 0.307 576 V C 1.736 177.696 176.094 -0.223 0.000 1.095 576 V CA 0.276 62.465 62.300 -0.185 0.000 1.160 576 V CB 0.877 32.525 31.823 -0.291 0.000 1.003 576 V HN 0.046 nan 8.190 nan 0.000 0.489 577 T N 1.327 115.777 114.554 -0.173 0.000 2.985 577 T HA 0.070 4.420 4.350 0.000 0.000 0.266 577 T C 0.529 175.139 174.700 -0.150 0.000 1.076 577 T CA 1.233 63.259 62.100 -0.123 0.000 1.135 577 T CB -0.429 68.393 68.868 -0.076 0.000 0.890 577 T HN 1.029 nan 8.240 nan 0.000 0.480 578 E N -1.113 118.948 120.200 -0.232 0.000 2.430 578 E HA 0.456 4.806 4.350 0.000 0.000 0.279 578 E C -1.889 174.560 176.600 -0.251 0.000 1.003 578 E CA -1.128 55.180 56.400 -0.153 0.000 0.801 578 E CB 0.914 30.640 29.700 0.044 0.000 1.313 578 E HN 0.250 nan 8.360 nan 0.000 0.459 579 Y N -0.083 120.297 120.300 0.134 0.000 2.462 579 Y HA 0.452 5.002 4.550 0.000 0.000 0.346 579 Y C -2.355 173.486 175.900 -0.097 0.000 0.976 579 Y CA -2.523 55.619 58.100 0.070 0.000 1.044 579 Y CB 2.095 40.562 38.460 0.010 0.000 1.230 579 Y HN 0.329 nan 8.280 nan 0.000 0.455 580 P HA 0.140 nan 4.420 nan 0.000 0.281 580 P C -1.018 176.151 177.300 -0.219 0.000 1.252 580 P CA -0.233 62.530 63.100 -0.561 0.000 0.778 580 P CB 1.714 32.795 31.700 -1.033 0.000 0.895 581 L N 5.838 126.960 121.223 -0.168 0.000 2.275 581 L HA 0.399 4.739 4.340 0.000 0.000 0.288 581 L C -0.325 176.481 176.870 -0.107 0.000 1.046 581 L CA -0.578 54.203 54.840 -0.098 0.000 0.805 581 L CB 1.201 43.225 42.059 -0.058 0.000 1.193 581 L HN 0.256 nan 8.230 nan 0.000 0.426 582 V N 1.698 121.560 119.914 -0.087 0.000 2.919 582 V HA 0.616 4.736 4.120 0.000 0.000 0.316 582 V C 0.906 176.968 176.094 -0.053 0.000 1.077 582 V CA -0.621 61.634 62.300 -0.075 0.000 0.977 582 V CB 1.607 33.387 31.823 -0.072 0.000 1.039 582 V HN 0.814 nan 8.190 nan 0.000 0.441 583 E N 2.462 122.635 120.200 -0.044 0.000 2.058 583 E HA -0.056 4.295 4.350 0.000 0.000 0.194 583 E C 0.845 177.426 176.600 -0.032 0.000 0.997 583 E CA 1.818 58.197 56.400 -0.034 0.000 0.801 583 E CB -0.031 29.654 29.700 -0.027 0.000 0.746 583 E HN 1.181 nan 8.360 nan 0.000 0.450 584 S N -3.689 111.992 115.700 -0.032 0.000 2.596 584 S HA 0.329 4.799 4.470 0.000 0.000 0.270 584 S C 0.631 175.213 174.600 -0.030 0.000 1.155 584 S CA -0.273 57.909 58.200 -0.030 0.000 0.827 584 S CB 1.233 64.418 63.200 -0.024 0.000 1.130 584 S HN -0.039 nan 8.310 nan 0.000 0.467 585 T N 1.468 116.005 114.554 -0.029 0.000 2.788 585 T HA -0.065 4.285 4.350 0.000 0.000 0.268 585 T C 1.422 176.109 174.700 -0.021 0.000 1.044 585 T CA 1.954 64.038 62.100 -0.027 0.000 1.139 585 T CB -0.437 68.416 68.868 -0.025 0.000 0.867 585 T HN 0.729 nan 8.240 nan 0.000 0.454 586 E N 1.108 121.297 120.200 -0.019 0.000 2.072 586 E HA -0.092 4.258 4.350 0.000 0.000 0.191 586 E C 2.621 179.213 176.600 -0.014 0.000 0.985 586 E CA 1.475 57.866 56.400 -0.015 0.000 0.801 586 E CB -0.093 29.599 29.700 -0.013 0.000 0.750 586 E HN 0.583 nan 8.360 nan 0.000 0.452 587 S N -0.131 115.559 115.700 -0.016 0.000 2.406 587 S HA -0.108 4.363 4.470 0.000 0.000 0.224 587 S C 1.048 175.636 174.600 -0.019 0.000 1.030 587 S CA 0.274 58.465 58.200 -0.015 0.000 0.958 587 S CB 0.249 63.439 63.200 -0.016 0.000 0.811 587 S HN 0.077 nan 8.310 nan 0.000 0.489 588 Q N 0.233 120.017 119.800 -0.026 0.000 2.481 588 Q HA -0.116 4.224 4.340 0.000 0.000 0.258 588 Q C -0.690 175.285 176.000 -0.041 0.000 0.961 588 Q CA 0.571 56.353 55.803 -0.035 0.000 1.121 588 Q CB -2.086 26.636 28.738 -0.027 0.000 1.503 588 Q HN 0.572 nan 8.270 nan 0.000 0.544 589 I N 1.534 122.082 120.570 -0.036 0.000 2.452 589 I HA 0.032 4.202 4.170 0.000 0.000 0.287 589 I C 1.017 177.103 176.117 -0.053 0.000 1.079 589 I CA -0.589 60.690 61.300 -0.035 0.000 1.387 589 I CB 0.073 38.060 38.000 -0.022 0.000 1.404 589 I HN 0.146 nan 8.210 nan 0.000 0.522 590 L N 9.070 130.253 121.223 -0.068 0.000 2.462 590 L HA 0.051 4.391 4.340 0.000 0.000 0.272 590 L C 0.840 177.669 176.870 -0.068 0.000 1.166 590 L CA 0.614 55.395 54.840 -0.097 0.000 0.880 590 L CB 0.741 42.725 42.059 -0.126 0.000 1.142 590 L HN 0.527 nan 8.230 nan 0.000 0.473 591 V N 1.994 121.866 119.914 -0.070 0.000 3.451 591 V HA 0.827 4.947 4.120 0.000 0.000 0.288 591 V C 0.515 176.585 176.094 -0.041 0.000 1.502 591 V CA 0.507 62.780 62.300 -0.045 0.000 1.026 591 V CB -0.219 31.583 31.823 -0.035 0.000 0.840 591 V HN 0.979 nan 8.190 nan 0.000 0.437 592 G N -0.036 108.727 108.800 -0.060 0.000 2.340 592 G HA2 0.595 4.555 3.960 0.000 0.000 0.299 592 G HA3 0.595 4.555 3.960 0.000 0.000 0.299 592 G C -2.073 172.792 174.900 -0.057 0.000 1.291 592 G CA -0.485 44.590 45.100 -0.041 0.000 0.841 592 G HN 0.214 nan 8.290 nan 0.000 0.500 593 I N -0.103 120.461 120.570 -0.010 0.000 2.619 593 I HA 0.579 4.750 4.170 0.000 0.000 0.292 593 I C -0.859 175.290 176.117 0.054 0.000 1.100 593 I CA -1.195 60.118 61.300 0.022 0.000 1.043 593 I CB 2.347 40.405 38.000 0.098 0.000 1.239 593 I HN 0.426 nan 8.210 nan 0.000 0.420 594 V N 6.304 126.274 119.914 0.093 0.000 2.540 594 V HA 0.414 4.535 4.120 0.000 0.000 0.302 594 V C -0.495 175.699 176.094 0.167 0.000 1.035 594 V CA -0.261 62.106 62.300 0.112 0.000 0.873 594 V CB 2.004 33.887 31.823 0.100 0.000 0.992 594 V HN 0.752 nan 8.190 nan 0.000 0.428 595 Q N 4.826 124.695 119.800 0.116 0.000 2.288 595 Q HA 0.313 4.653 4.340 0.000 0.000 0.254 595 Q C 0.936 177.022 176.000 0.143 0.000 0.932 595 Q CA -0.259 55.603 55.803 0.098 0.000 0.902 595 Q CB 1.525 30.297 28.738 0.056 0.000 1.203 595 Q HN 0.757 nan 8.270 nan 0.000 0.415 596 R N 2.404 122.991 120.500 0.144 0.000 2.083 596 R HA -0.240 4.100 4.340 0.000 0.000 0.237 596 R C 1.867 178.245 176.300 0.131 0.000 1.137 596 R CA 1.847 58.084 56.100 0.227 0.000 0.951 596 R CB -0.300 30.094 30.300 0.157 0.000 0.851 596 R HN 0.826 nan 8.270 nan 0.000 0.434 597 A N 0.583 123.448 122.820 0.076 0.000 1.940 597 A HA -0.202 4.118 4.320 0.000 0.000 0.219 597 A C 2.046 179.660 177.584 0.050 0.000 1.176 597 A CA 1.409 53.478 52.037 0.053 0.000 0.631 597 A CB -0.406 18.615 19.000 0.034 0.000 0.814 597 A HN 0.403 nan 8.150 nan 0.000 0.446 598 Q N -1.074 118.759 119.800 0.054 0.000 2.123 598 Q HA -0.084 4.257 4.340 0.000 0.000 0.199 598 Q C 2.082 178.108 176.000 0.044 0.000 0.966 598 Q CA 1.169 56.998 55.803 0.044 0.000 0.845 598 Q CB -0.658 28.105 28.738 0.042 0.000 0.907 598 Q HN 0.578 nan 8.270 nan 0.000 0.439 599 L N 0.289 121.549 121.223 0.062 0.000 2.093 599 L HA -0.092 4.248 4.340 0.000 0.000 0.208 599 L C 2.153 179.043 176.870 0.033 0.000 1.085 599 L CA 1.181 56.048 54.840 0.044 0.000 0.755 599 L CB -0.557 41.533 42.059 0.053 0.000 0.904 599 L HN -0.075 nan 8.230 nan 0.000 0.435 600 V N -0.375 119.569 119.914 0.049 0.000 2.295 600 V HA -0.333 3.787 4.120 0.000 0.000 0.246 600 V C 2.561 178.670 176.094 0.026 0.000 1.049 600 V CA 2.030 64.353 62.300 0.038 0.000 1.024 600 V CB -0.659 31.193 31.823 0.047 0.000 0.648 600 V HN 0.550 nan 8.190 nan 0.000 0.447 601 Q N -0.188 119.628 119.800 0.026 0.000 2.096 601 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 601 Q C 2.419 178.428 176.000 0.015 0.000 0.982 601 Q CA 1.866 57.681 55.803 0.020 0.000 0.850 601 Q CB -0.444 28.306 28.738 0.020 0.000 0.901 601 Q HN 0.682 nan 8.270 nan 0.000 0.422 602 A N 0.815 123.644 122.820 0.015 0.000 1.902 602 A HA -0.144 4.176 4.320 0.000 0.000 0.217 602 A C 2.055 179.643 177.584 0.007 0.000 1.181 602 A CA 1.087 53.130 52.037 0.010 0.000 0.623 602 A CB -0.588 18.417 19.000 0.008 0.000 0.818 602 A HN 0.283 nan 8.150 nan 0.000 0.443 603 L N -0.801 120.425 121.223 0.006 0.000 2.156 603 L HA -0.168 4.173 4.340 0.000 0.000 0.208 603 L C 2.776 179.649 176.870 0.006 0.000 1.095 603 L CA 0.829 55.671 54.840 0.003 0.000 0.770 603 L CB -0.378 41.680 42.059 -0.001 0.000 0.914 603 L HN 0.376 nan 8.230 nan 0.000 0.439 604 Q N -0.272 119.533 119.800 0.009 0.000 2.123 604 Q HA -0.085 4.255 4.340 0.000 0.000 0.199 604 Q C 2.404 178.409 176.000 0.008 0.000 0.966 604 Q CA 1.568 57.376 55.803 0.009 0.000 0.845 604 Q CB -0.197 28.547 28.738 0.011 0.000 0.907 604 Q HN 0.519 nan 8.270 nan 0.000 0.439 605 A N 0.955 123.780 122.820 0.008 0.000 1.897 605 A HA -0.071 4.249 4.320 0.000 0.000 0.215 605 A C 0.828 178.416 177.584 0.007 0.000 1.181 605 A CA 0.911 52.953 52.037 0.007 0.000 0.620 605 A CB 0.211 19.215 19.000 0.008 0.000 0.821 605 A HN 0.068 nan 8.150 nan 0.000 0.443 606 E N 0.694 120.898 120.200 0.008 0.000 2.916 606 E HA 0.254 4.604 4.350 0.000 0.000 0.217 606 E C -2.784 173.822 176.600 0.009 0.000 1.100 606 E CA -2.229 54.176 56.400 0.009 0.000 0.891 606 E CB 0.610 30.317 29.700 0.011 0.000 1.311 606 E HN 0.419 nan 8.360 nan 0.000 0.421 607 P HA 0.067 nan 4.420 nan 0.000 0.266 607 P C -1.769 175.538 177.300 0.011 0.000 1.195 607 P CA -0.647 62.458 63.100 0.008 0.000 0.768 607 P CB 0.141 31.845 31.700 0.007 0.000 0.838 614 H N 1.245 120.311 119.070 -0.006 0.000 2.448 614 H HA 0.475 5.031 4.556 0.000 0.000 0.237 614 H C -0.148 175.175 175.328 -0.008 0.000 1.391 614 H CA -0.418 55.627 56.048 -0.006 0.000 1.477 614 H CB 0.342 30.101 29.762 -0.006 0.000 1.520 614 H HN 0.211 nan 8.280 nan 0.000 0.502 615 Q N 1.894 121.627 119.800 -0.111 0.000 2.337 615 Q HA 0.173 4.513 4.340 0.000 0.000 0.270 615 Q C -0.120 175.783 176.000 -0.161 0.000 1.002 615 Q CA 0.116 55.859 55.803 -0.100 0.000 0.888 615 Q CB 1.150 29.844 28.738 -0.074 0.000 1.222 615 Q HN 0.618 nan 8.270 nan 0.000 0.400 616 Q N 0.660 120.403 119.800 -0.096 0.000 2.433 616 Q HA 0.608 4.948 4.340 0.000 0.000 0.279 616 Q C -0.294 175.669 176.000 -0.062 0.000 1.105 616 Q CA -0.555 55.195 55.803 -0.088 0.000 0.815 616 Q CB 2.228 30.937 28.738 -0.049 0.000 1.403 616 Q HN 0.889 nan 8.270 nan 0.000 0.435 617 C N -1.501 117.765 119.300 -0.057 0.000 3.108 617 C HA 0.538 4.998 4.460 0.000 0.000 0.321 617 C C 1.608 176.571 174.990 -0.045 0.000 1.357 617 C CA -0.824 58.164 59.018 -0.050 0.000 1.562 617 C CB -0.161 27.549 27.740 -0.050 0.000 2.003 617 C HN 0.923 nan 8.230 nan 0.000 0.460 618 L N 1.172 122.366 121.223 -0.048 0.000 2.043 618 L HA -0.124 4.216 4.340 0.000 0.000 0.212 618 L C 2.686 179.534 176.870 -0.037 0.000 1.075 618 L CA 2.652 57.464 54.840 -0.047 0.000 0.752 618 L CB -1.081 40.943 42.059 -0.059 0.000 0.891 618 L HN 1.006 nan 8.230 nan 0.000 0.432 619 Q N -0.246 119.533 119.800 -0.035 0.000 2.197 619 Q HA -0.237 4.103 4.340 0.000 0.000 0.207 619 Q C 1.786 177.772 176.000 -0.023 0.000 0.984 619 Q CA 2.151 57.938 55.803 -0.028 0.000 0.869 619 Q CB -0.479 28.241 28.738 -0.028 0.000 0.906 619 Q HN 0.620 nan 8.270 nan 0.000 0.426 620 D N -0.419 119.965 120.400 -0.026 0.000 2.117 620 D HA -0.123 4.517 4.640 0.000 0.000 0.197 620 D C 1.845 178.138 176.300 -0.011 0.000 0.987 620 D CA 1.236 55.225 54.000 -0.019 0.000 0.829 620 D CB -0.070 40.715 40.800 -0.025 0.000 0.961 620 D HN 0.389 nan 8.370 nan 0.000 0.460 621 I N 0.676 121.238 120.570 -0.014 0.000 2.353 621 I HA -0.184 3.987 4.170 0.000 0.000 0.248 621 I C 2.360 178.473 176.117 -0.007 0.000 1.119 621 I CA 0.491 61.786 61.300 -0.010 0.000 1.417 621 I CB -0.021 37.970 38.000 -0.015 0.000 1.078 621 I HN -0.038 nan 8.210 nan 0.000 0.421 622 L N 0.459 121.676 121.223 -0.011 0.000 2.056 622 L HA -0.141 4.199 4.340 0.000 0.000 0.207 622 L C 2.793 179.660 176.870 -0.004 0.000 1.078 622 L CA 1.221 56.057 54.840 -0.007 0.000 0.749 622 L CB -0.748 41.304 42.059 -0.011 0.000 0.901 622 L HN 0.198 nan 8.230 nan 0.000 0.433 623 A N -0.110 122.706 122.820 -0.006 0.000 2.067 623 A HA -0.192 4.128 4.320 0.000 0.000 0.219 623 A C 2.400 179.984 177.584 0.000 0.000 1.158 623 A CA 1.214 53.249 52.037 -0.003 0.000 0.661 623 A CB -0.505 18.492 19.000 -0.005 0.000 0.801 623 A HN 0.312 nan 8.150 nan 0.000 0.452 624 R N -1.501 119.000 120.500 0.001 0.000 2.236 624 R HA 0.103 4.443 4.340 0.000 0.000 0.208 624 R C 1.241 177.544 176.300 0.004 0.000 1.036 624 R CA 0.973 57.076 56.100 0.004 0.000 1.001 624 R CB -0.009 30.295 30.300 0.006 0.000 0.896 624 R HN 0.608 nan 8.270 nan 0.000 0.464 625 G N -0.934 107.869 108.800 0.004 0.000 2.613 625 G HA2 -0.214 3.746 3.960 0.000 0.000 0.199 625 G HA3 -0.214 3.746 3.960 0.000 0.000 0.199 625 G C -0.204 174.700 174.900 0.006 0.000 0.991 625 G CA -0.185 44.918 45.100 0.005 0.000 0.756 625 G HN 0.302 nan 8.290 nan 0.000 0.515 626 C N 3.627 122.930 119.300 0.006 0.000 2.592 626 C HA 0.516 4.976 4.460 0.000 0.000 0.408 626 C C -1.205 173.792 174.990 0.011 0.000 1.436 626 C CA -1.050 57.974 59.018 0.009 0.000 1.595 626 C CB -0.222 27.522 27.740 0.007 0.000 2.487 626 C HN 0.353 nan 8.230 nan 0.000 0.610 627 P HA 0.248 nan 4.420 nan 0.000 0.268 627 P C -0.388 176.924 177.300 0.020 0.000 1.205 627 P CA 0.450 63.559 63.100 0.016 0.000 0.771 627 P CB 0.641 32.351 31.700 0.017 0.000 0.858 628 T N -0.717 113.847 114.554 0.017 0.000 2.916 628 T HA 0.607 4.957 4.350 0.000 0.000 0.292 628 T C -0.719 173.993 174.700 0.019 0.000 1.055 628 T CA -0.902 61.210 62.100 0.019 0.000 1.009 628 T CB 1.696 70.570 68.868 0.010 0.000 1.118 628 T HN 0.125 nan 8.240 nan 0.000 0.497 629 E N 1.597 121.811 120.200 0.023 0.000 2.227 629 E HA 0.556 4.906 4.350 0.000 0.000 0.268 629 E C -2.593 174.018 176.600 0.018 0.000 0.907 629 E CA -2.498 53.916 56.400 0.023 0.000 0.786 629 E CB 1.626 31.346 29.700 0.033 0.000 1.191 629 E HN 0.544 nan 8.360 nan 0.000 0.411 630 P HA 0.213 nan 4.420 nan 0.000 0.279 630 P C -0.281 177.029 177.300 0.017 0.000 1.252 630 P CA -0.542 62.565 63.100 0.012 0.000 0.811 630 P CB 0.950 32.656 31.700 0.010 0.000 1.035 631 V N 2.251 122.172 119.914 0.013 0.000 2.461 631 V HA 0.188 4.308 4.120 0.000 0.000 0.275 631 V C 1.562 177.667 176.094 0.018 0.000 1.047 631 V CA 0.522 62.834 62.300 0.020 0.000 0.955 631 V CB 0.571 32.397 31.823 0.004 0.000 0.988 631 V HN 0.850 nan 8.190 nan 0.000 0.471 632 T N 1.822 116.387 114.554 0.018 0.000 3.004 632 T HA 0.449 4.799 4.350 0.000 0.000 0.266 632 T C -0.284 174.425 174.700 0.016 0.000 0.986 632 T CA -0.085 62.024 62.100 0.015 0.000 0.902 632 T CB 0.363 69.236 68.868 0.008 0.000 1.118 632 T HN 0.351 nan 8.240 nan 0.000 0.522 633 L N 1.518 122.747 121.223 0.009 0.000 2.643 633 L HA 0.680 5.020 4.340 0.000 0.000 0.256 633 L C -1.290 175.565 176.870 -0.026 0.000 0.931 633 L CA 0.200 55.042 54.840 0.003 0.000 0.895 633 L CB 1.975 44.023 42.059 -0.018 0.000 1.430 633 L HN 0.466 nan 8.230 nan 0.000 0.419 634 T N 1.257 115.775 114.554 -0.060 0.000 2.792 634 T HA 0.718 5.068 4.350 0.000 0.000 0.303 634 T C -0.865 173.700 174.700 -0.226 0.000 1.310 634 T CA -0.857 61.143 62.100 -0.166 0.000 1.007 634 T CB 0.995 69.674 68.868 -0.316 0.000 1.335 634 T HN 0.639 nan 8.240 nan 0.000 0.504 635 L N 0.202 121.273 121.223 -0.254 0.000 2.376 635 L HA 0.796 5.136 4.340 0.000 0.000 0.267 635 L C -0.896 175.674 176.870 -0.500 0.000 1.035 635 L CA -1.160 53.587 54.840 -0.156 0.000 0.800 635 L CB 1.125 43.158 42.059 -0.044 0.000 1.290 635 L HN 0.624 nan 8.230 nan 0.000 0.462 636 F N -1.444 118.493 119.950 -0.022 0.000 2.577 636 F HA 0.300 4.827 4.527 0.000 0.000 0.318 636 F C 1.224 176.975 175.800 -0.081 0.000 1.065 636 F CA -0.535 57.443 58.000 -0.038 0.000 0.929 636 F CB 1.815 40.803 39.000 -0.019 0.000 1.237 636 F HN 0.327 nan 8.300 nan 0.000 0.468 637 S N -0.090 115.651 115.700 0.067 0.000 2.387 637 S HA -0.190 4.280 4.470 0.000 0.000 0.230 637 S C 1.340 175.910 174.600 -0.049 0.000 1.035 637 S CA 1.715 59.888 58.200 -0.045 0.000 1.014 637 S CB -0.262 62.914 63.200 -0.039 0.000 0.836 637 S HN 0.653 nan 8.310 nan 0.000 0.466 638 E N 0.522 120.741 120.200 0.031 0.000 2.479 638 E HA 0.079 4.429 4.350 0.000 0.000 0.193 638 E C -0.127 176.501 176.600 0.046 0.000 1.049 638 E CA -0.069 56.338 56.400 0.011 0.000 0.870 638 E CB 0.148 29.854 29.700 0.010 0.000 0.944 638 E HN 0.276 nan 8.360 nan 0.000 0.492 639 T N 2.380 116.987 114.554 0.088 0.000 2.928 639 T HA 0.023 4.373 4.350 0.000 0.000 0.305 639 T C 0.575 175.335 174.700 0.100 0.000 1.035 639 T CA 0.146 62.315 62.100 0.116 0.000 1.145 639 T CB 0.835 69.801 68.868 0.163 0.000 0.963 639 T HN 0.198 nan 8.240 nan 0.000 0.545 640 T N 1.434 116.070 114.554 0.137 0.000 2.882 640 T HA 0.255 4.605 4.350 0.000 0.000 0.287 640 T C 1.397 176.209 174.700 0.187 0.000 1.014 640 T CA -1.000 61.201 62.100 0.167 0.000 1.049 640 T CB 0.618 69.608 68.868 0.202 0.000 1.001 640 T HN 0.295 nan 8.240 nan 0.000 0.525 641 L N 0.785 122.127 121.223 0.199 0.000 2.042 641 L HA -0.107 4.233 4.340 0.000 0.000 0.210 641 L C 2.502 179.395 176.870 0.038 0.000 1.076 641 L CA 2.003 56.922 54.840 0.131 0.000 0.749 641 L CB -1.362 40.687 42.059 -0.018 0.000 0.893 641 L HN 0.975 nan 8.230 nan 0.000 0.432 642 H N -0.328 118.714 119.070 -0.048 0.000 2.319 642 H HA -0.180 4.377 4.556 0.000 0.000 0.299 642 H C 2.035 177.368 175.328 0.008 0.000 1.092 642 H CA 2.349 58.346 56.048 -0.085 0.000 1.302 642 H CB 0.117 29.726 29.762 -0.257 0.000 1.373 642 H HN 0.561 nan 8.280 nan 0.000 0.497 643 Q N -0.068 119.875 119.800 0.239 0.000 2.084 643 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 643 Q C 2.591 178.656 176.000 0.108 0.000 0.978 643 Q CA 1.227 57.147 55.803 0.196 0.000 0.844 643 Q CB -0.081 28.776 28.738 0.198 0.000 0.898 643 Q HN 0.501 nan 8.270 nan 0.000 0.426 644 A N 0.928 123.796 122.820 0.081 0.000 1.902 644 A HA -0.232 4.088 4.320 0.000 0.000 0.217 644 A C 2.111 179.645 177.584 -0.084 0.000 1.181 644 A CA 1.365 53.416 52.037 0.022 0.000 0.623 644 A CB -0.528 18.468 19.000 -0.008 0.000 0.818 644 A HN 0.257 nan 8.150 nan 0.000 0.443 645 Q N 0.038 119.756 119.800 -0.137 0.000 2.084 645 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 645 Q C 1.923 177.943 176.000 0.033 0.000 0.978 645 Q CA 2.083 57.809 55.803 -0.128 0.000 0.844 645 Q CB -0.408 28.264 28.738 -0.109 0.000 0.898 645 Q HN 0.688 nan 8.270 nan 0.000 0.426 646 N N 0.081 118.767 118.700 -0.023 0.000 2.188 646 N HA -0.155 4.585 4.740 0.000 0.000 0.184 646 N C 1.764 177.340 175.510 0.110 0.000 1.018 646 N CA 0.912 53.973 53.050 0.019 0.000 0.858 646 N CB -0.278 38.186 38.487 -0.038 0.000 0.989 646 N HN 0.189 nan 8.380 nan 0.000 0.426 647 L N -0.582 120.726 121.223 0.142 0.000 2.017 647 L HA 0.008 4.348 4.340 0.000 0.000 0.208 647 L C 1.662 178.657 176.870 0.208 0.000 1.073 647 L CA 1.606 56.548 54.840 0.170 0.000 0.745 647 L CB -0.838 41.342 42.059 0.202 0.000 0.894 647 L HN 0.092 nan 8.230 nan 0.000 0.432 648 F N 0.306 120.240 119.950 -0.026 0.000 2.134 648 F HA -0.175 4.352 4.527 0.001 0.000 0.299 648 F C 2.588 178.526 175.800 0.230 0.000 1.097 648 F CA 1.853 59.853 58.000 0.000 0.000 1.264 648 F CB -0.692 38.102 39.000 -0.344 0.000 1.001 648 F HN 0.134 nan 8.300 nan 0.000 0.479 649 K N 0.554 121.236 120.400 0.469 0.000 2.001 649 K HA -0.148 4.172 4.320 0.000 0.000 0.208 649 K C 2.083 178.794 176.600 0.184 0.000 1.048 649 K CA 1.427 57.926 56.287 0.353 0.000 0.932 649 K CB -0.415 32.242 32.500 0.263 0.000 0.715 649 K HN 0.229 nan 8.250 nan 0.000 0.437 650 L N 0.897 122.202 121.223 0.136 0.000 2.083 650 L HA -0.134 4.206 4.340 0.000 0.000 0.209 650 L C 2.059 178.966 176.870 0.061 0.000 1.083 650 L CA 0.877 55.767 54.840 0.083 0.000 0.752 650 L CB -0.176 41.926 42.059 0.070 0.000 0.899 650 L HN 0.258 nan 8.230 nan 0.000 0.433 651 L N -0.659 120.597 121.223 0.055 0.000 2.607 651 L HA 0.090 4.431 4.340 0.000 0.000 0.228 651 L C 0.403 177.275 176.870 0.003 0.000 1.123 651 L CA -0.177 54.670 54.840 0.012 0.000 0.890 651 L CB -0.395 41.649 42.059 -0.026 0.000 1.103 651 L HN 0.363 nan 8.230 nan 0.000 0.468 652 N N 1.218 119.951 118.700 0.054 0.000 2.714 652 N HA -0.201 4.540 4.740 0.000 0.000 0.253 652 N C -0.670 174.856 175.510 0.027 0.000 1.024 652 N CA 0.390 53.483 53.050 0.071 0.000 0.726 652 N CB -1.093 37.416 38.487 0.036 0.000 0.908 652 N HN 0.286 nan 8.380 nan 0.000 0.542 653 L N -0.168 121.033 121.223 -0.037 0.000 2.399 653 L HA 0.352 4.692 4.340 0.000 0.000 0.265 653 L C 1.477 178.293 176.870 -0.090 0.000 1.089 653 L CA -0.856 53.827 54.840 -0.263 0.000 0.802 653 L CB 1.189 42.769 42.059 -0.798 0.000 1.180 653 L HN 0.198 nan 8.230 nan 0.000 0.454 654 Q N 0.351 120.075 119.800 -0.126 0.000 2.423 654 Q HA 0.178 4.518 4.340 0.000 0.000 0.231 654 Q C -0.004 176.019 176.000 0.040 0.000 0.894 654 Q CA 0.420 56.279 55.803 0.094 0.000 0.938 654 Q CB 1.219 29.994 28.738 0.062 0.000 1.079 654 Q HN 0.822 nan 8.270 nan 0.000 0.552 655 S N -1.115 114.473 115.700 -0.186 0.000 2.578 655 S HA 0.703 5.173 4.470 0.000 0.000 0.272 655 S C -1.172 173.263 174.600 -0.276 0.000 1.145 655 S CA -0.897 57.244 58.200 -0.099 0.000 0.835 655 S CB 1.190 64.314 63.200 -0.127 0.000 1.104 655 S HN 0.068 nan 8.310 nan 0.000 0.458 656 L N 0.832 121.967 121.223 -0.147 0.000 2.465 656 L HA 0.610 4.950 4.340 0.000 0.000 0.257 656 L C -1.230 175.493 176.870 -0.244 0.000 0.988 656 L CA -0.783 53.932 54.840 -0.208 0.000 0.827 656 L CB 1.883 43.895 42.059 -0.078 0.000 1.397 656 L HN 0.779 nan 8.230 nan 0.000 0.410 657 F N 0.580 120.480 119.950 -0.083 0.000 2.378 657 F HA 0.483 5.010 4.527 0.000 0.000 0.319 657 F C 0.256 175.957 175.800 -0.165 0.000 1.155 657 F CA -0.467 57.468 58.000 -0.109 0.000 1.157 657 F CB 1.473 40.409 39.000 -0.105 0.000 1.252 657 F HN -0.043 nan 8.300 nan 0.000 0.550 658 V N 0.708 120.648 119.914 0.044 0.000 2.555 658 V HA 0.509 4.629 4.120 0.000 0.000 0.302 658 V C -0.232 175.776 176.094 -0.142 0.000 1.038 658 V CA -0.756 61.468 62.300 -0.126 0.000 0.887 658 V CB 1.750 33.479 31.823 -0.157 0.000 0.991 658 V HN 0.860 nan 8.190 nan 0.000 0.434 659 T N 0.334 114.735 114.554 -0.255 0.000 2.924 659 T HA 0.759 5.109 4.350 0.000 0.000 0.291 659 T C -0.455 174.217 174.700 -0.046 0.000 1.045 659 T CA -0.822 61.181 62.100 -0.162 0.000 1.015 659 T CB 1.903 70.657 68.868 -0.191 0.000 1.103 659 T HN 0.671 nan 8.240 nan 0.000 0.496 660 S N 0.759 116.467 115.700 0.012 0.000 2.736 660 S HA 0.427 4.897 4.470 0.000 0.000 0.285 660 S C -0.044 174.590 174.600 0.057 0.000 1.163 660 S CA -0.765 57.471 58.200 0.060 0.000 1.025 660 S CB 0.192 63.405 63.200 0.022 0.000 1.030 660 S HN 0.892 nan 8.310 nan 0.000 0.486 661 R N 3.060 123.611 120.500 0.084 0.000 3.525 661 R HA -0.221 4.119 4.340 0.000 0.000 0.276 661 R C 1.148 177.477 176.300 0.049 0.000 1.116 661 R CA 0.880 57.015 56.100 0.058 0.000 0.745 661 R CB -2.109 28.211 30.300 0.033 0.000 1.185 661 R HN 1.574 nan 8.270 nan 0.000 0.454 662 G N -0.461 108.380 108.800 0.068 0.000 2.234 662 G HA2 -0.392 3.568 3.960 0.000 0.000 0.260 662 G HA3 -0.392 3.568 3.960 0.000 0.000 0.260 662 G C 0.235 175.134 174.900 -0.003 0.000 0.987 662 G CA 0.629 45.752 45.100 0.038 0.000 0.625 662 G HN 0.417 nan 8.290 nan 0.000 0.532 663 R N 0.771 121.267 120.500 -0.006 0.000 2.410 663 R HA 0.641 4.981 4.340 0.000 0.000 0.288 663 R C 0.608 176.878 176.300 -0.049 0.000 1.051 663 R CA 0.121 56.205 56.100 -0.027 0.000 1.021 663 R CB 1.136 31.427 30.300 -0.014 0.000 1.032 663 R HN 0.481 nan 8.270 nan 0.000 0.481 664 A N 2.359 125.135 122.820 -0.073 0.000 2.451 664 A HA 0.223 4.543 4.320 0.000 0.000 0.266 664 A C 0.987 178.539 177.584 -0.052 0.000 1.119 664 A CA -0.448 51.531 52.037 -0.096 0.000 0.786 664 A CB 0.134 19.035 19.000 -0.166 0.000 1.061 664 A HN 0.731 nan 8.150 nan 0.000 0.503 665 V N 0.443 120.332 119.914 -0.042 0.000 3.548 665 V HA 0.665 4.785 4.120 0.000 0.000 0.279 665 V C 0.647 176.709 176.094 -0.054 0.000 1.446 665 V CA 0.686 62.970 62.300 -0.026 0.000 1.023 665 V CB -0.487 31.320 31.823 -0.028 0.000 0.820 665 V HN 1.557 nan 8.190 nan 0.000 0.438 666 G N -0.436 108.335 108.800 -0.048 0.000 2.341 666 G HA2 0.534 4.494 3.960 0.000 0.000 0.299 666 G HA3 0.534 4.494 3.960 0.000 0.000 0.299 666 G C -1.304 173.606 174.900 0.017 0.000 1.274 666 G CA 0.100 45.152 45.100 -0.081 0.000 0.853 666 G HN 1.218 nan 8.290 nan 0.000 0.493 667 C N -1.698 117.566 119.300 -0.060 0.000 3.173 667 C HA 0.906 5.366 4.460 0.000 0.000 0.310 667 C C -0.891 174.021 174.990 -0.130 0.000 1.306 667 C CA -0.948 58.017 59.018 -0.088 0.000 1.426 667 C CB 1.120 28.780 27.740 -0.134 0.000 1.800 667 C HN 0.978 nan 8.230 nan 0.000 0.470 668 V N 2.600 122.444 119.914 -0.116 0.000 2.638 668 V HA 0.854 4.974 4.120 0.000 0.000 0.306 668 V C 0.209 176.280 176.094 -0.038 0.000 1.052 668 V CA 0.250 62.489 62.300 -0.102 0.000 0.885 668 V CB 1.820 33.540 31.823 -0.173 0.000 0.999 668 V HN 1.349 nan 8.190 nan 0.000 0.424 669 S N 2.193 117.853 115.700 -0.066 0.000 2.740 669 S HA 0.513 4.983 4.470 0.000 0.000 0.300 669 S C 0.005 174.540 174.600 -0.109 0.000 1.147 669 S CA -0.718 57.484 58.200 0.002 0.000 0.871 669 S CB 1.246 64.470 63.200 0.040 0.000 1.173 669 S HN 0.563 nan 8.310 nan 0.000 0.510 670 W N 0.144 121.483 121.300 0.065 0.000 2.421 670 W HA 0.006 4.666 4.660 -0.000 0.000 0.270 670 W C 2.160 178.657 176.519 -0.037 0.000 1.233 670 W CA 0.678 58.018 57.345 -0.007 0.000 1.226 670 W CB -0.379 29.099 29.460 0.030 0.000 1.121 670 W HN 0.478 nan 8.180 nan 0.000 0.579 671 V N 0.256 120.273 119.914 0.170 0.000 2.295 671 V HA -0.299 3.821 4.120 0.000 0.000 0.246 671 V C 1.901 178.028 176.094 0.054 0.000 1.049 671 V CA 2.118 64.478 62.300 0.099 0.000 1.024 671 V CB -0.777 31.087 31.823 0.069 0.000 0.648 671 V HN 0.023 nan 8.190 nan 0.000 0.447 672 E N -0.636 119.586 120.200 0.037 0.000 2.072 672 E HA -0.185 4.165 4.350 0.000 0.000 0.191 672 E C 1.947 178.524 176.600 -0.039 0.000 0.985 672 E CA 1.203 57.641 56.400 0.064 0.000 0.801 672 E CB -0.433 29.350 29.700 0.138 0.000 0.750 672 E HN 0.486 nan 8.360 nan 0.000 0.452 673 M N 0.798 120.307 119.600 -0.152 0.000 2.086 673 M HA -0.175 4.305 4.480 0.000 0.000 0.261 673 M C 1.609 177.767 176.300 -0.235 0.000 1.067 673 M CA 1.735 56.806 55.300 -0.382 0.000 1.116 673 M CB 0.059 32.345 32.600 -0.523 0.000 1.348 673 M HN -0.131 nan 8.290 nan 0.000 0.407 674 K N -0.586 119.808 120.400 -0.009 0.000 2.147 674 K HA -0.215 4.106 4.320 0.000 0.000 0.205 674 K C 2.130 178.695 176.600 -0.058 0.000 1.049 674 K CA 1.461 57.756 56.287 0.013 0.000 0.936 674 K CB -0.238 32.306 32.500 0.074 0.000 0.722 674 K HN 0.366 nan 8.250 nan 0.000 0.446 675 K N 0.759 121.119 120.400 -0.068 0.000 2.057 675 K HA -0.090 4.230 4.320 0.000 0.000 0.206 675 K C 2.095 178.625 176.600 -0.116 0.000 1.050 675 K CA 1.089 57.340 56.287 -0.060 0.000 0.935 675 K CB -0.038 32.451 32.500 -0.018 0.000 0.715 675 K HN 0.112 nan 8.250 nan 0.000 0.439 676 A N 1.156 123.828 122.820 -0.246 0.000 1.902 676 A HA -0.118 4.202 4.320 0.000 0.000 0.217 676 A C 2.053 179.473 177.584 -0.274 0.000 1.181 676 A CA 1.341 53.165 52.037 -0.355 0.000 0.623 676 A CB -0.540 17.881 19.000 -0.965 0.000 0.818 676 A HN 0.318 nan 8.150 nan 0.000 0.443 677 I N -0.781 119.634 120.570 -0.258 0.000 2.226 677 I HA -0.203 3.967 4.170 0.000 0.000 0.245 677 I C 2.821 178.883 176.117 -0.092 0.000 1.100 677 I CA 1.473 62.678 61.300 -0.158 0.000 1.374 677 I CB -0.240 37.691 38.000 -0.114 0.000 1.057 677 I HN 0.410 nan 8.210 nan 0.000 0.413 678 S N 1.162 116.815 115.700 -0.079 0.000 2.368 678 S HA -0.167 4.303 4.470 0.000 0.000 0.225 678 S C 1.790 176.366 174.600 -0.041 0.000 1.030 678 S CA 1.544 59.715 58.200 -0.048 0.000 0.999 678 S CB -0.304 62.874 63.200 -0.038 0.000 0.844 678 S HN 0.413 nan 8.310 nan 0.000 0.459 679 N N 1.519 120.188 118.700 -0.052 0.000 2.443 679 N HA 0.021 4.761 4.740 0.000 0.000 0.184 679 N C 1.574 177.070 175.510 -0.023 0.000 1.037 679 N CA 0.593 53.622 53.050 -0.035 0.000 0.896 679 N CB -0.511 37.952 38.487 -0.039 0.000 0.959 679 N HN 0.444 nan 8.380 nan 0.000 0.442 680 L N 0.326 121.531 121.223 -0.030 0.000 2.083 680 L HA -0.144 4.196 4.340 0.000 0.000 0.209 680 L C 2.203 179.081 176.870 0.014 0.000 1.083 680 L CA 1.608 56.450 54.840 0.004 0.000 0.752 680 L CB -0.519 41.540 42.059 -0.001 0.000 0.899 680 L HN 0.340 nan 8.230 nan 0.000 0.433 681 T N -5.937 108.617 114.554 -0.001 0.000 3.000 681 T HA 0.064 4.414 4.350 0.000 0.000 0.248 681 T C 0.882 175.581 174.700 -0.002 0.000 1.034 681 T CA -0.084 62.016 62.100 0.001 0.000 1.060 681 T CB -0.065 68.801 68.868 -0.003 0.000 0.983 681 T HN 0.214 nan 8.240 nan 0.000 0.482 682 N N 3.013 121.709 118.700 -0.006 0.000 2.844 682 N HA 0.273 5.013 4.740 0.000 0.000 0.268 682 N C -3.025 172.481 175.510 -0.006 0.000 1.574 682 N CA -1.352 51.694 53.050 -0.006 0.000 0.838 682 N CB 1.616 40.098 38.487 -0.009 0.000 1.177 682 N HN 0.326 nan 8.380 nan 0.000 0.495 683 P HA 0.071 nan 4.420 nan 0.000 0.264 683 P C -2.364 174.935 177.300 -0.002 0.000 1.193 683 P CA -0.562 62.537 63.100 -0.002 0.000 0.763 683 P CB 0.253 31.956 31.700 0.004 0.000 0.810 684 P HA 0.123 nan 4.420 nan 0.000 0.272 684 P C -0.149 177.150 177.300 -0.000 0.000 1.223 684 P CA -0.223 62.875 63.100 -0.003 0.000 0.784 684 P CB 0.587 32.284 31.700 -0.004 0.000 0.923 685 A N 3.865 126.684 122.820 -0.002 0.000 2.425 685 A HA 0.368 4.688 4.320 0.000 0.000 0.242 685 A C -1.587 175.998 177.584 0.002 0.000 1.077 685 A CA -0.968 51.070 52.037 0.002 0.000 0.781 685 A CB -1.381 17.619 19.000 -0.000 0.000 1.020 685 A HN 0.530 nan 8.150 nan 0.000 0.494 686 P HA 0.174 nan 4.420 nan 0.000 0.266 686 P C -0.926 176.374 177.300 0.000 0.000 1.195 686 P CA -0.140 62.971 63.100 0.018 0.000 0.768 686 P CB 0.333 32.056 31.700 0.038 0.000 0.838 687 K N 1.708 122.094 120.400 -0.023 0.000 2.355 687 K HA 0.206 4.526 4.320 0.000 0.000 0.270 687 K C 0.549 177.083 176.600 -0.110 0.000 1.003 687 K CA 0.152 56.374 56.287 -0.108 0.000 0.957 687 K CB 0.343 32.724 32.500 -0.199 0.000 0.939 687 K HN 0.406 nan 8.250 nan 0.000 0.482 688 E N 1.077 121.181 120.200 -0.161 0.000 2.221 688 E HA 0.434 4.785 4.350 0.000 0.000 0.268 688 E C -0.811 175.663 176.600 -0.209 0.000 0.933 688 E CA -0.813 55.551 56.400 -0.060 0.000 0.809 688 E CB 1.063 30.759 29.700 -0.006 0.000 1.190 688 E HN 0.285 nan 8.360 nan 0.000 0.406 689 F N 0.975 120.928 119.950 0.004 0.000 2.507 689 F HA 0.477 5.005 4.527 0.000 0.000 0.327 689 F C -0.134 175.668 175.800 0.004 0.000 1.068 689 F CA -0.766 57.236 58.000 0.004 0.000 0.965 689 F CB 1.036 40.038 39.000 0.003 0.000 1.192 689 F HN 0.107 nan 8.300 nan 0.000 0.476 690 L N 2.091 123.424 121.223 0.184 0.000 2.385 690 L HA 0.583 4.923 4.340 0.000 0.000 0.273 690 L C -0.938 175.997 176.870 0.108 0.000 0.990 690 L CA -0.547 54.357 54.840 0.107 0.000 0.821 690 L CB 2.153 44.245 42.059 0.055 0.000 1.279 690 L HN 0.769 nan 8.230 nan 0.000 0.412 691 E N 2.003 122.249 120.200 0.076 0.000 2.430 691 E HA 0.434 4.784 4.350 0.000 0.000 0.279 691 E C -1.532 175.089 176.600 0.035 0.000 1.003 691 E CA -0.996 55.438 56.400 0.056 0.000 0.801 691 E CB 2.241 31.970 29.700 0.049 0.000 1.313 691 E HN 0.124 nan 8.360 nan 0.000 0.459 692 V N 2.893 122.822 119.914 0.026 0.000 2.338 692 V HA 0.142 4.262 4.120 0.000 0.000 0.255 692 V C 0.445 176.547 176.094 0.013 0.000 1.082 692 V CA -0.224 62.087 62.300 0.018 0.000 0.951 692 V CB -0.730 31.102 31.823 0.015 0.000 1.102 692 V HN 0.505 nan 8.190 nan 0.000 0.489 693 L N 0.000 121.230 121.223 0.012 0.000 2.949 693 L HA 0.000 4.340 4.340 0.000 0.000 0.249 693 L CA 0.000 54.844 54.840 0.008 0.000 0.813 693 L CB 0.000 42.064 42.059 0.009 0.000 0.961 693 L HN 0.000 nan 8.230 nan 0.000 0.502