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 2p7v_1_B DATA FIRST_RESID 546 DATA SEQUENCE DVLAGLTARE AKVLRMRFGI DMNTDYTLEE VGKQFDVTRE RIRQIEAKAL DATA SEQUENCE RKLRHPSRSE VLRSFLDD 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 546 D HA 0.000 nan 4.640 nan 0.000 0.175 546 D C 0.000 176.305 176.300 0.009 0.000 2.045 546 D CA 0.000 54.001 54.000 0.001 0.000 0.868 546 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 547 V N 0.295 120.216 119.914 0.011 0.000 3.621 547 V HA 0.121 4.241 4.120 0.000 0.000 0.285 547 V C 1.598 177.716 176.094 0.040 0.000 1.346 547 V CA 0.513 62.833 62.300 0.032 0.000 1.104 547 V CB -0.126 31.727 31.823 0.051 0.000 0.913 547 V HN 0.358 nan 8.190 nan 0.000 0.432 548 L N 0.121 121.352 121.223 0.014 0.000 2.693 548 L HA 0.485 4.825 4.340 0.000 0.000 0.235 548 L C 1.319 178.197 176.870 0.013 0.000 1.127 548 L CA -0.061 54.786 54.840 0.011 0.000 0.914 548 L CB 0.012 42.056 42.059 -0.025 0.000 1.193 548 L HN 0.237 nan 8.230 nan 0.000 0.502 549 A N 1.068 123.895 122.820 0.012 0.000 2.546 549 A HA 0.406 4.726 4.320 0.000 0.000 0.243 549 A C 0.903 178.499 177.584 0.019 0.000 1.063 549 A CA 0.516 52.561 52.037 0.012 0.000 0.757 549 A CB -0.135 18.871 19.000 0.010 0.000 0.991 549 A HN 0.276 nan 8.150 nan 0.000 0.503 550 G N 1.041 109.852 108.800 0.019 0.000 2.621 550 G HA2 0.467 4.427 3.960 0.000 0.000 0.271 550 G HA3 0.467 4.427 3.960 0.000 0.000 0.271 550 G C 0.189 175.106 174.900 0.028 0.000 1.236 550 G CA -0.863 44.253 45.100 0.027 0.000 0.958 550 G HN 0.770 nan 8.290 nan 0.000 0.512 551 L N -0.799 120.447 121.223 0.038 0.000 2.475 551 L HA 0.312 4.652 4.340 0.000 0.000 0.253 551 L C 0.931 177.827 176.870 0.043 0.000 1.198 551 L CA -0.382 54.482 54.840 0.039 0.000 0.814 551 L CB 0.726 42.815 42.059 0.051 0.000 1.134 551 L HN 0.387 nan 8.230 nan 0.000 0.478 552 T N -0.312 114.266 114.554 0.040 0.000 2.934 552 T HA 0.302 4.652 4.350 0.000 0.000 0.283 552 T C 0.983 175.730 174.700 0.078 0.000 1.005 552 T CA -0.050 62.076 62.100 0.043 0.000 1.041 552 T CB 1.794 70.679 68.868 0.029 0.000 1.042 552 T HN 0.687 nan 8.240 nan 0.000 0.505 553 A N 1.508 124.378 122.820 0.084 0.000 1.940 553 A HA -0.137 4.183 4.320 0.000 0.000 0.219 553 A C 2.246 179.933 177.584 0.172 0.000 1.176 553 A CA 1.751 53.878 52.037 0.151 0.000 0.631 553 A CB -0.575 18.471 19.000 0.077 0.000 0.814 553 A HN 0.825 nan 8.150 nan 0.000 0.446 554 R N -0.194 120.368 120.500 0.103 0.000 2.092 554 R HA -0.123 4.217 4.340 0.000 0.000 0.231 554 R C 1.954 178.232 176.300 -0.037 0.000 1.119 554 R CA 1.638 57.786 56.100 0.081 0.000 0.970 554 R CB -0.227 30.121 30.300 0.079 0.000 0.864 554 R HN 0.687 nan 8.270 nan 0.000 0.440 555 E N -0.184 119.998 120.200 -0.030 0.000 2.107 555 E HA -0.130 4.220 4.350 0.000 0.000 0.191 555 E C 1.919 178.469 176.600 -0.083 0.000 0.982 555 E CA 0.943 57.292 56.400 -0.086 0.000 0.809 555 E CB -0.037 29.641 29.700 -0.037 0.000 0.756 555 E HN 0.444 nan 8.360 nan 0.000 0.459 556 A N 1.861 124.687 122.820 0.009 0.000 1.898 556 A HA -0.211 4.109 4.320 0.000 0.000 0.216 556 A C 1.959 179.485 177.584 -0.096 0.000 1.181 556 A CA 1.392 53.440 52.037 0.019 0.000 0.620 556 A CB -0.235 18.898 19.000 0.221 0.000 0.819 556 A HN 0.034 nan 8.150 nan 0.000 0.442 557 K N -0.359 120.022 120.400 -0.031 0.000 2.026 557 K HA -0.066 4.254 4.320 0.000 0.000 0.208 557 K C 1.889 178.350 176.600 -0.232 0.000 1.048 557 K CA 1.358 57.620 56.287 -0.040 0.000 0.929 557 K CB -0.464 32.165 32.500 0.215 0.000 0.713 557 K HN 0.289 nan 8.250 nan 0.000 0.439 558 V N 2.297 121.855 119.914 -0.593 0.000 2.231 558 V HA -0.297 3.823 4.120 0.000 0.000 0.250 558 V C 2.280 178.102 176.094 -0.454 0.000 1.058 558 V CA 1.863 63.600 62.300 -0.938 0.000 1.022 558 V CB -0.567 30.779 31.823 -0.795 0.000 0.640 558 V HN 0.304 nan 8.190 nan 0.000 0.445 559 L N -0.794 120.255 121.223 -0.290 0.000 2.131 559 L HA -0.135 4.206 4.340 0.000 0.000 0.210 559 L C 2.847 179.637 176.870 -0.134 0.000 1.092 559 L CA 1.324 56.048 54.840 -0.193 0.000 0.759 559 L CB -0.728 41.330 42.059 -0.002 0.000 0.903 559 L HN 0.291 nan 8.230 nan 0.000 0.435 560 R N -0.109 120.306 120.500 -0.141 0.000 2.091 560 R HA -0.218 4.123 4.340 0.000 0.000 0.238 560 R C 2.174 178.426 176.300 -0.080 0.000 1.136 560 R CA 1.763 57.788 56.100 -0.125 0.000 0.959 560 R CB -0.472 29.684 30.300 -0.241 0.000 0.856 560 R HN 0.427 nan 8.270 nan 0.000 0.437 561 M N 0.124 119.657 119.600 -0.111 0.000 2.236 561 M HA -0.083 4.397 4.480 0.000 0.000 0.266 561 M C 2.304 178.540 176.300 -0.106 0.000 1.070 561 M CA 1.176 56.402 55.300 -0.124 0.000 1.137 561 M CB -0.014 32.522 32.600 -0.107 0.000 1.378 561 M HN -0.160 nan 8.290 nan 0.000 0.426 562 R N 0.637 120.984 120.500 -0.255 0.000 2.096 562 R HA -0.127 4.213 4.340 0.000 0.000 0.240 562 R C 1.233 177.262 176.300 -0.452 0.000 1.139 562 R CA 1.847 57.679 56.100 -0.447 0.000 0.952 562 R CB -1.042 28.731 30.300 -0.878 0.000 0.854 562 R HN 0.523 nan 8.270 nan 0.000 0.436 563 F N -0.498 119.472 119.950 0.034 0.000 2.660 563 F HA 0.273 4.800 4.527 0.000 0.000 0.302 563 F C 1.258 177.086 175.800 0.047 0.000 1.103 563 F CA 0.118 58.137 58.000 0.031 0.000 1.340 563 F CB 0.229 39.227 39.000 -0.004 0.000 1.048 563 F HN 0.195 nan 8.300 nan 0.000 0.551 564 G N 2.023 110.932 108.800 0.181 0.000 2.371 564 G HA2 -0.327 3.633 3.960 0.000 0.000 0.299 564 G HA3 -0.327 3.633 3.960 0.000 0.000 0.299 564 G C -0.123 174.846 174.900 0.114 0.000 1.014 564 G CA -0.294 44.909 45.100 0.172 0.000 1.097 564 G HN 0.242 nan 8.290 nan 0.000 0.512 565 I N 0.915 121.530 120.570 0.076 0.000 2.578 565 I HA 0.178 4.348 4.170 0.000 0.000 0.286 565 I C 0.852 176.978 176.117 0.016 0.000 1.126 565 I CA 0.145 61.464 61.300 0.031 0.000 1.380 565 I CB 0.675 38.659 38.000 -0.026 0.000 1.408 565 I HN 0.347 nan 8.210 nan 0.000 0.532 566 D N 4.514 124.932 120.400 0.030 0.000 2.800 566 D HA -0.214 4.426 4.640 0.000 0.000 0.232 566 D C -0.337 175.990 176.300 0.044 0.000 1.137 566 D CA 0.975 54.994 54.000 0.032 0.000 0.718 566 D CB -0.676 40.140 40.800 0.026 0.000 1.084 566 D HN 0.429 nan 8.370 nan 0.000 0.432 567 M N -0.675 118.962 119.600 0.062 0.000 2.572 567 M HA 0.297 4.777 4.480 0.000 0.000 0.299 567 M C 1.336 177.685 176.300 0.082 0.000 1.205 567 M CA -0.922 54.430 55.300 0.087 0.000 0.876 567 M CB 1.629 34.312 32.600 0.140 0.000 1.728 567 M HN -0.322 nan 8.290 nan 0.000 0.458 568 N N 0.605 119.352 118.700 0.078 0.000 2.223 568 N HA -0.053 4.687 4.740 0.000 0.000 0.185 568 N C 0.228 175.758 175.510 0.033 0.000 1.016 568 N CA 1.423 54.502 53.050 0.048 0.000 0.863 568 N CB 0.147 38.656 38.487 0.037 0.000 0.983 568 N HN 0.809 nan 8.380 nan 0.000 0.429 569 T N -1.384 113.196 114.554 0.043 0.000 2.843 569 T HA 0.304 4.654 4.350 0.000 0.000 0.302 569 T C -1.099 173.629 174.700 0.048 0.000 1.232 569 T CA -1.147 60.943 62.100 -0.016 0.000 1.009 569 T CB 2.511 71.289 68.868 -0.149 0.000 1.254 569 T HN -0.027 nan 8.240 nan 0.000 0.504 570 D N -0.199 120.221 120.400 0.035 0.000 2.432 570 D HA 0.437 5.077 4.640 0.000 0.000 0.258 570 D C -0.881 175.447 176.300 0.048 0.000 1.146 570 D CA -0.439 53.660 54.000 0.165 0.000 1.015 570 D CB 0.354 41.241 40.800 0.146 0.000 1.107 570 D HN 0.544 nan 8.370 nan 0.000 0.529 571 Y N -1.484 118.792 120.300 -0.040 0.000 2.621 571 Y HA 0.403 4.953 4.550 0.000 0.000 0.334 571 Y C 0.962 176.826 175.900 -0.060 0.000 1.074 571 Y CA -1.071 57.007 58.100 -0.038 0.000 1.149 571 Y CB 1.336 39.781 38.460 -0.024 0.000 1.302 571 Y HN 0.447 nan 8.280 nan 0.000 0.501 572 T N -1.583 113.029 114.554 0.097 0.000 2.849 572 T HA 0.299 4.649 4.350 0.000 0.000 0.284 572 T C 1.199 175.915 174.700 0.028 0.000 1.004 572 T CA -0.620 61.502 62.100 0.036 0.000 1.021 572 T CB 0.522 69.402 68.868 0.020 0.000 1.013 572 T HN 0.626 nan 8.240 nan 0.000 0.527 573 L N 0.328 121.549 121.223 -0.003 0.000 2.013 573 L HA -0.126 4.215 4.340 0.000 0.000 0.212 573 L C 3.101 179.977 176.870 0.010 0.000 1.073 573 L CA 2.088 56.918 54.840 -0.016 0.000 0.753 573 L CB -0.690 41.360 42.059 -0.015 0.000 0.890 573 L HN 0.929 nan 8.230 nan 0.000 0.432 574 E N 0.727 120.939 120.200 0.020 0.000 2.070 574 E HA -0.289 4.061 4.350 0.000 0.000 0.197 574 E C 1.877 178.506 176.600 0.049 0.000 1.004 574 E CA 2.021 58.438 56.400 0.029 0.000 0.805 574 E CB -0.018 29.696 29.700 0.024 0.000 0.744 574 E HN 0.597 nan 8.360 nan 0.000 0.451 575 E N -0.114 120.130 120.200 0.073 0.000 2.152 575 E HA -0.103 4.247 4.350 0.000 0.000 0.192 575 E C 2.240 178.910 176.600 0.116 0.000 0.983 575 E CA 1.012 57.480 56.400 0.113 0.000 0.818 575 E CB 0.181 29.999 29.700 0.197 0.000 0.758 575 E HN 0.141 nan 8.360 nan 0.000 0.467 576 V N 1.054 121.032 119.914 0.107 0.000 2.358 576 V HA -0.162 3.958 4.120 0.000 0.000 0.246 576 V C 2.312 178.509 176.094 0.173 0.000 1.047 576 V CA 1.871 64.248 62.300 0.128 0.000 1.035 576 V CB -1.010 30.822 31.823 0.014 0.000 0.658 576 V HN 0.397 nan 8.190 nan 0.000 0.452 577 G N 0.337 109.189 108.800 0.087 0.000 2.545 577 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 577 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 577 G C 1.612 176.570 174.900 0.095 0.000 1.218 577 G CA 1.182 46.329 45.100 0.078 0.000 0.787 577 G HN 0.471 nan 8.290 nan 0.000 0.571 578 K N -0.190 120.249 120.400 0.064 0.000 2.074 578 K HA -0.136 4.185 4.320 0.000 0.000 0.209 578 K C 2.731 179.341 176.600 0.018 0.000 1.048 578 K CA 1.349 57.659 56.287 0.039 0.000 0.926 578 K CB -0.159 32.358 32.500 0.029 0.000 0.713 578 K HN 0.200 nan 8.250 nan 0.000 0.444 579 Q N -0.278 119.532 119.800 0.017 0.000 2.061 579 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 579 Q C 1.750 177.599 176.000 -0.251 0.000 0.984 579 Q CA 1.705 57.431 55.803 -0.128 0.000 0.846 579 Q CB -0.034 28.607 28.738 -0.162 0.000 0.902 579 Q HN 0.370 nan 8.270 nan 0.000 0.421 580 F N -0.197 119.724 119.950 -0.048 0.000 2.695 580 F HA 0.090 4.617 4.527 0.000 0.000 0.303 580 F C 0.144 175.929 175.800 -0.026 0.000 1.091 580 F CA -0.158 57.818 58.000 -0.039 0.000 1.300 580 F CB 0.530 39.503 39.000 -0.045 0.000 1.071 580 F HN -0.007 nan 8.300 nan 0.000 0.578 581 D N 1.552 122.027 120.400 0.124 0.000 2.828 581 D HA -0.150 4.490 4.640 0.000 0.000 0.241 581 D C -0.917 175.433 176.300 0.083 0.000 1.142 581 D CA 0.734 54.778 54.000 0.074 0.000 0.755 581 D CB -0.804 40.022 40.800 0.044 0.000 1.014 581 D HN 0.179 nan 8.370 nan 0.000 0.420 582 V N -1.481 118.482 119.914 0.081 0.000 2.971 582 V HA 0.800 4.920 4.120 0.000 0.000 0.309 582 V C 0.726 176.835 176.094 0.025 0.000 1.130 582 V CA -0.471 61.858 62.300 0.047 0.000 0.964 582 V CB 1.982 33.824 31.823 0.032 0.000 1.029 582 V HN 0.161 nan 8.190 nan 0.000 0.427 583 T N 2.318 116.879 114.554 0.011 0.000 2.856 583 T HA 0.261 4.611 4.350 0.000 0.000 0.306 583 T C 1.238 175.937 174.700 -0.003 0.000 1.062 583 T CA -0.058 62.046 62.100 0.006 0.000 1.083 583 T CB 0.657 69.527 68.868 0.003 0.000 0.984 583 T HN 0.788 nan 8.240 nan 0.000 0.542 584 R N 0.452 120.951 120.500 -0.001 0.000 2.237 584 R HA -0.066 4.274 4.340 0.000 0.000 0.219 584 R C 2.176 178.471 176.300 -0.008 0.000 1.080 584 R CA 0.762 56.858 56.100 -0.006 0.000 0.995 584 R CB -0.015 30.285 30.300 -0.001 0.000 0.875 584 R HN 0.617 nan 8.270 nan 0.000 0.462 585 E N 0.852 121.049 120.200 -0.005 0.000 2.170 585 E HA -0.140 4.210 4.350 0.000 0.000 0.191 585 E C 1.808 178.403 176.600 -0.009 0.000 0.981 585 E CA 0.971 57.368 56.400 -0.004 0.000 0.830 585 E CB 0.097 29.796 29.700 -0.001 0.000 0.775 585 E HN -0.017 nan 8.360 nan 0.000 0.470 586 R N 0.116 120.608 120.500 -0.013 0.000 2.148 586 R HA 0.033 4.373 4.340 0.000 0.000 0.223 586 R C 1.725 178.003 176.300 -0.037 0.000 1.088 586 R CA 1.106 57.193 56.100 -0.021 0.000 0.985 586 R CB -0.314 29.973 30.300 -0.021 0.000 0.880 586 R HN 0.220 nan 8.270 nan 0.000 0.451 587 I N 0.405 120.949 120.570 -0.043 0.000 2.233 587 I HA -0.116 4.054 4.170 0.000 0.000 0.243 587 I C 2.376 178.473 176.117 -0.033 0.000 1.093 587 I CA 1.199 62.462 61.300 -0.061 0.000 1.380 587 I CB -1.275 36.684 38.000 -0.070 0.000 1.067 587 I HN 0.278 nan 8.210 nan 0.000 0.413 588 R N 0.927 121.417 120.500 -0.017 0.000 2.096 588 R HA -0.242 4.098 4.340 0.000 0.000 0.240 588 R C 2.305 178.604 176.300 -0.001 0.000 1.139 588 R CA 1.881 57.980 56.100 -0.002 0.000 0.952 588 R CB -0.161 30.140 30.300 0.001 0.000 0.854 588 R HN 0.433 nan 8.270 nan 0.000 0.436 589 Q N 0.126 119.922 119.800 -0.007 0.000 2.014 589 Q HA -0.202 4.138 4.340 0.000 0.000 0.207 589 Q C 2.211 178.208 176.000 -0.005 0.000 0.993 589 Q CA 2.431 58.230 55.803 -0.005 0.000 0.850 589 Q CB -0.180 28.552 28.738 -0.009 0.000 0.916 589 Q HN 0.444 nan 8.270 nan 0.000 0.417 590 I N 0.352 120.911 120.570 -0.018 0.000 2.226 590 I HA -0.276 3.894 4.170 0.000 0.000 0.245 590 I C 2.050 178.168 176.117 0.003 0.000 1.100 590 I CA 1.313 62.602 61.300 -0.019 0.000 1.374 590 I CB -0.498 37.470 38.000 -0.053 0.000 1.057 590 I HN 0.273 nan 8.210 nan 0.000 0.413 591 E N 1.389 121.597 120.200 0.013 0.000 2.051 591 E HA -0.204 4.146 4.350 0.000 0.000 0.192 591 E C 2.413 179.036 176.600 0.038 0.000 0.991 591 E CA 1.330 57.761 56.400 0.051 0.000 0.799 591 E CB -0.260 29.485 29.700 0.075 0.000 0.748 591 E HN 0.513 nan 8.360 nan 0.000 0.449 592 A N 1.852 124.686 122.820 0.025 0.000 1.986 592 A HA -0.283 4.037 4.320 0.000 0.000 0.220 592 A C 2.079 179.674 177.584 0.018 0.000 1.171 592 A CA 1.894 53.943 52.037 0.019 0.000 0.640 592 A CB -0.469 18.540 19.000 0.014 0.000 0.811 592 A HN 0.117 nan 8.150 nan 0.000 0.451 593 K N -0.436 119.975 120.400 0.017 0.000 2.031 593 K HA -0.002 4.318 4.320 0.000 0.000 0.205 593 K C 2.157 178.770 176.600 0.023 0.000 1.049 593 K CA 1.132 57.430 56.287 0.019 0.000 0.939 593 K CB -0.363 32.145 32.500 0.014 0.000 0.717 593 K HN 0.323 nan 8.250 nan 0.000 0.438 594 A N 1.434 124.269 122.820 0.025 0.000 1.972 594 A HA -0.110 4.210 4.320 0.000 0.000 0.219 594 A C 2.094 179.688 177.584 0.018 0.000 1.169 594 A CA 1.222 53.275 52.037 0.027 0.000 0.635 594 A CB -0.541 18.483 19.000 0.041 0.000 0.810 594 A HN 0.343 nan 8.150 nan 0.000 0.446 595 L N -0.493 120.739 121.223 0.015 0.000 2.109 595 L HA -0.147 4.193 4.340 0.000 0.000 0.207 595 L C 2.724 179.593 176.870 -0.002 0.000 1.086 595 L CA 1.491 56.332 54.840 0.002 0.000 0.760 595 L CB -0.439 41.622 42.059 0.003 0.000 0.910 595 L HN 0.533 nan 8.230 nan 0.000 0.437 596 R N 0.233 120.738 120.500 0.009 0.000 2.276 596 R HA -0.089 4.251 4.340 0.000 0.000 0.196 596 R C 1.838 178.156 176.300 0.029 0.000 0.961 596 R CA 0.470 56.576 56.100 0.011 0.000 1.024 596 R CB -0.273 30.041 30.300 0.023 0.000 0.940 596 R HN 0.205 nan 8.270 nan 0.000 0.480 597 K N 1.008 121.430 120.400 0.037 0.000 2.439 597 K HA -0.004 4.316 4.320 0.000 0.000 0.197 597 K C 1.223 177.845 176.600 0.037 0.000 1.041 597 K CA 0.242 56.566 56.287 0.063 0.000 0.970 597 K CB 0.101 32.633 32.500 0.052 0.000 0.773 597 K HN 0.047 nan 8.250 nan 0.000 0.479 598 L N 1.369 122.591 121.223 -0.001 0.000 2.549 598 L HA -0.067 4.273 4.340 0.000 0.000 0.229 598 L C 1.830 178.655 176.870 -0.074 0.000 1.158 598 L CA 1.329 56.153 54.840 -0.027 0.000 0.842 598 L CB -0.326 41.714 42.059 -0.033 0.000 0.952 598 L HN 0.230 nan 8.230 nan 0.000 0.452 599 R N -2.346 118.070 120.500 -0.139 0.000 2.334 599 R HA 0.138 4.478 4.340 0.000 0.000 0.216 599 R C -0.076 175.904 176.300 -0.535 0.000 0.905 599 R CA 0.072 55.982 56.100 -0.317 0.000 1.064 599 R CB -0.025 30.045 30.300 -0.383 0.000 1.046 599 R HN 0.192 nan 8.270 nan 0.000 0.508 600 H N 0.270 119.339 119.070 -0.001 0.000 2.865 600 H HA 0.383 4.939 4.556 0.000 0.000 0.372 600 H C -2.552 172.777 175.328 0.001 0.000 1.173 600 H CA -2.616 53.432 56.048 0.000 0.000 1.147 600 H CB 1.536 31.298 29.762 0.001 0.000 1.805 600 H HN -0.110 nan 8.280 nan 0.000 0.553 601 P HA -0.059 nan 4.420 nan 0.000 0.263 601 P C -0.015 177.321 177.300 0.060 0.000 1.168 601 P CA 0.802 63.945 63.100 0.072 0.000 0.759 601 P CB 0.568 32.303 31.700 0.059 0.000 0.782 602 S N 0.871 116.595 115.700 0.039 0.000 2.752 602 S HA 0.104 4.574 4.470 0.000 0.000 0.242 602 S C 1.218 175.833 174.600 0.025 0.000 0.914 602 S CA -0.676 57.544 58.200 0.034 0.000 1.427 602 S CB -0.061 63.160 63.200 0.036 0.000 1.244 602 S HN 0.151 nan 8.310 nan 0.000 0.655 603 R N 2.808 123.320 120.500 0.021 0.000 2.170 603 R HA -0.050 4.290 4.340 0.000 0.000 0.242 603 R C 2.371 178.681 176.300 0.018 0.000 1.145 603 R CA 1.734 57.844 56.100 0.016 0.000 0.984 603 R CB -1.338 28.970 30.300 0.013 0.000 0.869 603 R HN 0.769 nan 8.270 nan 0.000 0.455 604 S N 0.781 116.493 115.700 0.019 0.000 2.507 604 S HA -0.068 4.402 4.470 0.000 0.000 0.235 604 S C 1.403 176.017 174.600 0.022 0.000 0.988 604 S CA 0.546 58.757 58.200 0.018 0.000 0.944 604 S CB 0.006 63.215 63.200 0.016 0.000 0.762 604 S HN 0.173 nan 8.310 nan 0.000 0.526 605 E N 1.482 121.699 120.200 0.027 0.000 2.267 605 E HA -0.099 4.251 4.350 0.000 0.000 0.197 605 E C 2.268 178.892 176.600 0.040 0.000 0.998 605 E CA 1.379 57.801 56.400 0.036 0.000 0.830 605 E CB -0.650 29.073 29.700 0.040 0.000 0.751 605 E HN 0.781 nan 8.360 nan 0.000 0.491 606 V N -1.574 118.358 119.914 0.031 0.000 2.913 606 V HA -0.086 4.034 4.120 0.000 0.000 0.260 606 V C 1.845 177.957 176.094 0.030 0.000 1.098 606 V CA 1.112 63.430 62.300 0.030 0.000 1.121 606 V CB -0.565 31.271 31.823 0.021 0.000 0.714 606 V HN 0.128 nan 8.190 nan 0.000 0.487 607 L N -0.712 120.527 121.223 0.026 0.000 2.640 607 L HA 0.416 4.756 4.340 0.000 0.000 0.230 607 L C 1.290 178.172 176.870 0.019 0.000 1.123 607 L CA -0.040 54.812 54.840 0.020 0.000 0.900 607 L CB -0.059 42.009 42.059 0.015 0.000 1.146 607 L HN 0.296 nan 8.230 nan 0.000 0.484 608 R N -0.788 119.729 120.500 0.027 0.000 3.006 608 R HA 0.555 4.895 4.340 0.000 0.000 0.235 608 R C -0.451 175.866 176.300 0.030 0.000 1.362 608 R CA -0.524 55.588 56.100 0.020 0.000 1.067 608 R CB 1.612 31.925 30.300 0.021 0.000 1.396 608 R HN -0.167 nan 8.270 nan 0.000 0.504 609 S N 0.151 115.850 115.700 -0.003 0.000 2.500 609 S HA 0.241 4.711 4.470 0.000 0.000 0.301 609 S C 0.430 174.987 174.600 -0.071 0.000 1.092 609 S CA -0.869 57.306 58.200 -0.041 0.000 1.030 609 S CB 0.621 63.736 63.200 -0.142 0.000 1.031 609 S HN 0.569 nan 8.310 nan 0.000 0.483 610 F N 3.692 123.651 119.950 0.015 0.000 2.583 610 F HA 0.215 4.742 4.527 0.000 0.000 0.297 610 F C 0.944 176.753 175.800 0.015 0.000 1.131 610 F CA 0.627 58.636 58.000 0.015 0.000 1.467 610 F CB -0.453 38.559 39.000 0.019 0.000 1.097 610 F HN 0.467 nan 8.300 nan 0.000 0.586 611 L N 0.420 121.174 121.223 -0.782 0.000 2.591 611 L HA 0.012 4.352 4.340 0.000 0.000 0.228 611 L C 1.260 177.998 176.870 -0.221 0.000 1.133 611 L CA 0.307 54.825 54.840 -0.537 0.000 0.880 611 L CB -0.522 41.181 42.059 -0.593 0.000 1.033 611 L HN 0.128 nan 8.230 nan 0.000 0.450 612 D N -0.010 120.298 120.400 -0.153 0.000 2.249 612 D HA 0.012 4.652 4.640 0.000 0.000 0.205 612 D C 0.085 176.363 176.300 -0.037 0.000 0.962 612 D CA 0.463 54.416 54.000 -0.077 0.000 0.860 612 D CB 0.249 41.016 40.800 -0.055 0.000 0.955 612 D HN 0.263 nan 8.370 nan 0.000 0.505 613 D N 0.000 120.390 120.400 -0.017 0.000 0.000 613 D HA 0.000 4.640 4.640 0.000 0.000 0.000 613 D CA 0.000 54.008 54.000 0.014 0.000 0.000 613 D CB 0.000 40.804 40.800 0.006 0.000 0.000 613 D HN 0.000 nan 8.370 nan 0.000 0.000