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 2vy8_1_A DATA FIRST_RESID 537 DATA SEQUENCE GEINGPESVL VNTYQWIIRN WETVKIQWSQ NPTMLYNKME FEPFQSLVPK DATA SEQUENCE AIRGQYSGFV RTLFQQMRDV LGTFDTTQII KLLPFAAAPP EQSRMQFSSL DATA SEQUENCE TVNVXXXGMR ILVRGNSPVF NYNKTTKRLT ILGKDAGTLI EDPDXXTSGV DATA SEQUENCE ESAVLRG 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 537 G HA2 0.000 nan 3.960 nan 0.000 0.244 537 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 537 G C 0.000 174.929 174.900 0.048 0.000 0.946 537 G CA 0.000 45.136 45.100 0.059 0.000 0.502 538 E N -0.203 120.028 120.200 0.051 0.000 2.250 538 E HA 0.523 4.873 4.350 0.000 0.000 0.265 538 E C 0.864 177.485 176.600 0.035 0.000 1.033 538 E CA -0.622 55.803 56.400 0.041 0.000 0.888 538 E CB 2.160 31.887 29.700 0.046 0.000 1.151 538 E HN 0.713 nan 8.360 nan 0.000 0.412 539 I N -1.801 118.786 120.570 0.027 0.000 4.338 539 I HA 0.170 4.340 4.170 0.000 0.000 0.329 539 I C 0.175 176.302 176.117 0.017 0.000 1.378 539 I CA -0.500 60.812 61.300 0.021 0.000 1.170 539 I CB 0.263 38.273 38.000 0.017 0.000 1.206 539 I HN 0.100 nan 8.210 nan 0.000 0.432 540 N N 2.642 121.353 118.700 0.018 0.000 2.895 540 N HA 0.286 5.026 4.740 0.000 0.000 0.277 540 N C 0.675 176.192 175.510 0.012 0.000 1.185 540 N CA 0.810 53.868 53.050 0.014 0.000 1.106 540 N CB -0.122 38.374 38.487 0.015 0.000 1.422 540 N HN 0.595 nan 8.380 nan 0.000 0.521 541 G N 3.400 112.204 108.800 0.007 0.000 2.564 541 G HA2 -0.320 3.640 3.960 0.000 0.000 0.273 541 G HA3 -0.320 3.640 3.960 0.000 0.000 0.273 541 G C -1.659 173.240 174.900 -0.003 0.000 1.242 541 G CA 0.033 45.134 45.100 0.001 0.000 0.951 541 G HN 0.422 nan 8.290 nan 0.000 0.564 542 P HA -0.042 nan 4.420 nan 0.000 0.216 542 P C 1.618 178.908 177.300 -0.016 0.000 1.153 542 P CA 1.966 65.051 63.100 -0.026 0.000 0.858 542 P CB -0.094 31.586 31.700 -0.032 0.000 0.789 543 E N -0.027 120.174 120.200 0.003 0.000 2.058 543 E HA -0.213 4.137 4.350 0.000 0.000 0.194 543 E C 2.014 178.639 176.600 0.041 0.000 0.997 543 E CA 1.973 58.387 56.400 0.024 0.000 0.801 543 E CB -0.317 29.400 29.700 0.029 0.000 0.746 543 E HN 0.264 nan 8.360 nan 0.000 0.450 544 S N -0.245 115.475 115.700 0.033 0.000 2.382 544 S HA -0.121 4.349 4.470 0.000 0.000 0.228 544 S C 2.113 176.744 174.600 0.052 0.000 1.027 544 S CA 1.207 59.434 58.200 0.045 0.000 0.991 544 S CB -0.497 62.723 63.200 0.034 0.000 0.823 544 S HN 0.164 nan 8.310 nan 0.000 0.469 545 V N 1.595 121.526 119.914 0.029 0.000 2.332 545 V HA -0.131 3.989 4.120 0.000 0.000 0.248 545 V C 2.525 178.659 176.094 0.067 0.000 1.055 545 V CA 1.945 64.260 62.300 0.025 0.000 1.038 545 V CB -0.844 30.968 31.823 -0.019 0.000 0.651 545 V HN 0.470 nan 8.190 nan 0.000 0.450 546 L N -0.462 120.798 121.223 0.061 0.000 2.027 546 L HA -0.090 4.251 4.340 0.000 0.000 0.206 546 L C 2.342 179.383 176.870 0.285 0.000 1.074 546 L CA 1.701 56.633 54.840 0.154 0.000 0.745 546 L CB -0.336 41.793 42.059 0.117 0.000 0.898 546 L HN 0.120 nan 8.230 nan 0.000 0.433 547 V N 0.179 120.224 119.914 0.218 0.000 2.295 547 V HA -0.287 3.833 4.120 0.000 0.000 0.246 547 V C 2.297 178.525 176.094 0.224 0.000 1.049 547 V CA 1.962 64.398 62.300 0.228 0.000 1.024 547 V CB -0.909 30.997 31.823 0.139 0.000 0.648 547 V HN 0.503 nan 8.190 nan 0.000 0.447 548 N N 0.037 118.836 118.700 0.165 0.000 2.188 548 N HA -0.123 4.617 4.740 0.000 0.000 0.184 548 N C 1.898 177.525 175.510 0.194 0.000 1.018 548 N CA 1.801 54.946 53.050 0.157 0.000 0.858 548 N CB -0.672 37.878 38.487 0.106 0.000 0.989 548 N HN 0.471 nan 8.380 nan 0.000 0.426 549 T N 0.317 114.967 114.554 0.161 0.000 2.708 549 T HA -0.108 4.243 4.350 0.000 0.000 0.266 549 T C 1.550 176.365 174.700 0.193 0.000 1.037 549 T CA 1.100 63.275 62.100 0.125 0.000 1.146 549 T CB -0.401 68.511 68.868 0.074 0.000 0.865 549 T HN 0.230 nan 8.240 nan 0.000 0.435 550 Y N 1.782 122.266 120.300 0.306 0.000 2.293 550 Y HA -0.033 4.517 4.550 -0.001 0.000 0.291 550 Y C 2.739 178.774 175.900 0.225 0.000 1.137 550 Y CA 0.440 58.705 58.100 0.275 0.000 1.202 550 Y CB -0.587 38.018 38.460 0.242 0.000 0.990 550 Y HN 0.288 nan 8.280 nan 0.000 0.537 551 Q N -1.542 118.455 119.800 0.329 0.000 2.096 551 Q HA -0.279 4.062 4.340 0.000 0.000 0.204 551 Q C 2.030 178.173 176.000 0.238 0.000 0.982 551 Q CA 1.883 57.823 55.803 0.229 0.000 0.850 551 Q CB -0.646 28.199 28.738 0.179 0.000 0.901 551 Q HN 0.686 nan 8.270 nan 0.000 0.422 552 W N 1.223 122.587 121.300 0.105 0.000 2.358 552 W HA -0.174 4.486 4.660 -0.000 0.000 0.303 552 W C 1.664 178.258 176.519 0.126 0.000 1.208 552 W CA 1.300 58.692 57.345 0.079 0.000 1.274 552 W CB -0.111 29.361 29.460 0.020 0.000 1.138 552 W HN 0.017 nan 8.180 nan 0.000 0.515 553 I N 0.223 121.069 120.570 0.460 0.000 2.179 553 I HA -0.338 3.832 4.170 0.000 0.000 0.242 553 I C 2.306 178.540 176.117 0.194 0.000 1.088 553 I CA 1.539 63.061 61.300 0.371 0.000 1.357 553 I CB -0.643 37.673 38.000 0.528 0.000 1.051 553 I HN -0.030 nan 8.210 nan 0.000 0.409 554 I N 0.376 121.049 120.570 0.172 0.000 2.226 554 I HA -0.277 3.894 4.170 0.000 0.000 0.245 554 I C 2.650 178.802 176.117 0.057 0.000 1.100 554 I CA 1.426 62.785 61.300 0.099 0.000 1.374 554 I CB -0.390 37.648 38.000 0.063 0.000 1.057 554 I HN 0.137 nan 8.210 nan 0.000 0.413 555 R N 0.650 121.137 120.500 -0.022 0.000 2.148 555 R HA -0.057 4.283 4.340 0.000 0.000 0.227 555 R C 1.031 177.232 176.300 -0.165 0.000 1.103 555 R CA 0.919 56.968 56.100 -0.085 0.000 0.983 555 R CB -0.209 30.026 30.300 -0.108 0.000 0.874 555 R HN 0.433 nan 8.270 nan 0.000 0.451 556 N N -0.166 118.356 118.700 -0.296 0.000 2.273 556 N HA -0.060 4.680 4.740 0.000 0.000 0.231 556 N C 0.551 175.971 175.510 -0.150 0.000 1.134 556 N CA -0.113 52.716 53.050 -0.368 0.000 0.856 556 N CB 0.254 38.209 38.487 -0.886 0.000 1.068 556 N HN 0.390 nan 8.380 nan 0.000 0.510 557 W N 2.392 123.589 121.300 -0.170 0.000 2.338 557 W HA -0.137 4.522 4.660 -0.001 0.000 0.304 557 W C 0.868 177.341 176.519 -0.077 0.000 1.212 557 W CA 1.037 58.325 57.345 -0.096 0.000 1.264 557 W CB 0.335 29.755 29.460 -0.066 0.000 1.142 557 W HN 0.037 nan 8.180 nan 0.000 0.512 558 E N -0.154 119.913 120.200 -0.223 0.000 2.338 558 E HA -0.116 4.234 4.350 0.000 0.000 0.197 558 E C 1.953 178.367 176.600 -0.310 0.000 1.007 558 E CA 1.396 57.609 56.400 -0.311 0.000 0.849 558 E CB -0.459 29.176 29.700 -0.107 0.000 0.774 558 E HN 0.261 nan 8.360 nan 0.000 0.506 559 T N 0.494 114.892 114.554 -0.259 0.000 2.866 559 T HA -0.018 4.333 4.350 0.000 0.000 0.250 559 T C 2.137 176.701 174.700 -0.226 0.000 1.033 559 T CA 0.647 62.626 62.100 -0.201 0.000 1.145 559 T CB -0.060 68.728 68.868 -0.134 0.000 0.866 559 T HN -0.069 nan 8.240 nan 0.000 0.434 560 V N 2.265 122.041 119.914 -0.229 0.000 2.317 560 V HA -0.265 3.856 4.120 0.000 0.000 0.251 560 V C 2.477 178.366 176.094 -0.342 0.000 1.065 560 V CA 1.980 64.193 62.300 -0.145 0.000 1.049 560 V CB -0.570 31.277 31.823 0.040 0.000 0.651 560 V HN 0.452 nan 8.190 nan 0.000 0.450 561 K N -0.246 119.646 120.400 -0.846 0.000 2.057 561 K HA -0.164 4.156 4.320 0.000 0.000 0.207 561 K C 2.082 178.501 176.600 -0.301 0.000 1.049 561 K CA 1.804 57.573 56.287 -0.863 0.000 0.931 561 K CB -0.225 31.511 32.500 -1.273 0.000 0.714 561 K HN 0.447 nan 8.250 nan 0.000 0.440 562 I N 1.093 121.505 120.570 -0.262 0.000 2.252 562 I HA -0.274 3.896 4.170 0.000 0.000 0.245 562 I C 2.449 178.524 176.117 -0.069 0.000 1.102 562 I CA 1.271 62.494 61.300 -0.128 0.000 1.385 562 I CB -0.157 37.767 38.000 -0.126 0.000 1.064 562 I HN 0.263 nan 8.210 nan 0.000 0.414 563 Q N -0.641 119.120 119.800 -0.065 0.000 2.124 563 Q HA -0.269 4.071 4.340 0.000 0.000 0.202 563 Q C 1.997 177.978 176.000 -0.032 0.000 0.977 563 Q CA 1.942 57.721 55.803 -0.041 0.000 0.850 563 Q CB -0.302 28.429 28.738 -0.012 0.000 0.901 563 Q HN 0.610 nan 8.270 nan 0.000 0.429 564 W N 0.838 122.026 121.300 -0.187 0.000 2.363 564 W HA -0.156 4.504 4.660 -0.000 0.000 0.296 564 W C 2.114 178.529 176.519 -0.173 0.000 1.212 564 W CA 1.582 58.807 57.345 -0.200 0.000 1.260 564 W CB 0.046 29.378 29.460 -0.212 0.000 1.131 564 W HN -0.052 nan 8.180 nan 0.000 0.530 565 S N -0.534 115.234 115.700 0.114 0.000 2.371 565 S HA -0.233 4.237 4.470 0.000 0.000 0.224 565 S C 1.712 176.232 174.600 -0.133 0.000 1.029 565 S CA 1.599 59.799 58.200 0.001 0.000 0.978 565 S CB -0.294 62.951 63.200 0.075 0.000 0.833 565 S HN 0.512 nan 8.310 nan 0.000 0.466 566 Q N -0.012 119.719 119.800 -0.115 0.000 2.442 566 Q HA 0.180 4.521 4.340 0.000 0.000 0.228 566 Q C -0.138 175.784 176.000 -0.129 0.000 0.902 566 Q CA 0.354 56.094 55.803 -0.106 0.000 0.933 566 Q CB 0.482 29.177 28.738 -0.072 0.000 1.071 566 Q HN 0.316 nan 8.270 nan 0.000 0.562 567 N N 0.380 118.988 118.700 -0.152 0.000 2.697 567 N HA 0.175 4.915 4.740 0.000 0.000 0.253 567 N C -2.403 172.958 175.510 -0.248 0.000 1.604 567 N CA -1.503 51.449 53.050 -0.163 0.000 0.772 567 N CB 1.411 39.835 38.487 -0.105 0.000 1.267 567 N HN 0.057 nan 8.380 nan 0.000 0.510 568 P HA -0.072 nan 4.420 nan 0.000 0.218 568 P C 1.066 177.791 177.300 -0.957 0.000 1.149 568 P CA 1.201 63.904 63.100 -0.661 0.000 0.817 568 P CB 0.316 31.595 31.700 -0.702 0.000 0.785 569 T N 0.291 114.544 114.554 -0.502 0.000 2.821 569 T HA -0.106 4.244 4.350 0.000 0.000 0.267 569 T C 1.818 176.411 174.700 -0.179 0.000 1.046 569 T CA 1.144 63.080 62.100 -0.274 0.000 1.139 569 T CB -0.661 68.181 68.868 -0.043 0.000 0.871 569 T HN 0.035 nan 8.240 nan 0.000 0.454 570 M N 1.183 120.690 119.600 -0.155 0.000 2.117 570 M HA -0.054 4.426 4.480 0.000 0.000 0.262 570 M C 2.220 178.504 176.300 -0.025 0.000 1.065 570 M CA 1.514 56.779 55.300 -0.059 0.000 1.114 570 M CB -0.836 31.734 32.600 -0.050 0.000 1.361 570 M HN 0.279 nan 8.290 nan 0.000 0.408 571 L N 0.821 121.978 121.223 -0.109 0.000 2.013 571 L HA -0.236 4.105 4.340 0.000 0.000 0.212 571 L C 2.075 179.100 176.870 0.258 0.000 1.073 571 L CA 2.041 56.909 54.840 0.046 0.000 0.753 571 L CB -1.439 40.604 42.059 -0.027 0.000 0.890 571 L HN 0.320 nan 8.230 nan 0.000 0.432 572 Y N -0.291 120.119 120.300 0.184 0.000 2.256 572 Y HA -0.183 4.367 4.550 0.000 0.000 0.288 572 Y C 2.374 178.374 175.900 0.168 0.000 1.155 572 Y CA 1.080 59.264 58.100 0.140 0.000 1.203 572 Y CB -1.268 37.249 38.460 0.096 0.000 0.980 572 Y HN 0.384 nan 8.280 nan 0.000 0.530 573 N N 0.644 119.511 118.700 0.278 0.000 2.322 573 N HA -0.020 4.721 4.740 0.000 0.000 0.194 573 N C -0.074 175.525 175.510 0.149 0.000 1.126 573 N CA 0.145 53.307 53.050 0.187 0.000 0.845 573 N CB 0.134 38.693 38.487 0.121 0.000 0.976 573 N HN 0.347 nan 8.380 nan 0.000 0.475 574 K N 0.880 121.392 120.400 0.186 0.000 2.448 574 K HA 0.081 4.401 4.320 0.000 0.000 0.278 574 K C 1.509 178.076 176.600 -0.055 0.000 1.009 574 K CA -0.127 56.180 56.287 0.034 0.000 0.995 574 K CB 0.811 33.272 32.500 -0.065 0.000 0.917 574 K HN -0.122 nan 8.250 nan 0.000 0.481 575 M N 1.660 121.195 119.600 -0.108 0.000 2.202 575 M HA -0.192 4.288 4.480 0.000 0.000 0.262 575 M C 1.840 177.981 176.300 -0.265 0.000 1.063 575 M CA 1.558 56.780 55.300 -0.130 0.000 1.097 575 M CB -0.944 31.591 32.600 -0.109 0.000 1.382 575 M HN 0.658 nan 8.290 nan 0.000 0.413 576 E N 0.995 120.886 120.200 -0.516 0.000 2.136 576 E HA -0.218 4.132 4.350 0.000 0.000 0.202 576 E C 1.321 177.467 176.600 -0.757 0.000 1.019 576 E CA 1.887 57.756 56.400 -0.884 0.000 0.819 576 E CB -0.454 28.246 29.700 -1.666 0.000 0.739 576 E HN 0.498 nan 8.360 nan 0.000 0.458 577 F N 0.710 120.517 119.950 -0.239 0.000 2.797 577 F HA 0.252 4.781 4.527 0.003 0.000 0.302 577 F C 1.885 177.651 175.800 -0.057 0.000 1.130 577 F CA 0.358 58.264 58.000 -0.155 0.000 1.387 577 F CB -0.159 38.756 39.000 -0.141 0.000 1.107 577 F HN 0.071 nan 8.300 nan 0.000 0.577 578 E N 0.830 121.058 120.200 0.046 0.000 2.058 578 E HA -0.203 4.148 4.350 0.000 0.000 0.194 578 E C -0.466 176.160 176.600 0.044 0.000 0.997 578 E CA 1.530 57.956 56.400 0.043 0.000 0.801 578 E CB -1.257 28.442 29.700 -0.001 0.000 0.746 578 E HN 0.306 nan 8.360 nan 0.000 0.450 579 P HA -0.167 nan 4.420 nan 0.000 0.216 579 P C 1.129 178.455 177.300 0.044 0.000 1.153 579 P CA 0.949 64.058 63.100 0.014 0.000 0.848 579 P CB -0.081 31.613 31.700 -0.010 0.000 0.787 580 F N 0.540 120.456 119.950 -0.056 0.000 2.095 580 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 580 F C 2.309 178.053 175.800 -0.094 0.000 1.104 580 F CA 1.480 59.426 58.000 -0.090 0.000 1.232 580 F CB -0.437 38.492 39.000 -0.119 0.000 0.987 580 F HN -0.173 nan 8.300 nan 0.000 0.475 581 Q N 0.172 120.113 119.800 0.235 0.000 2.135 581 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 581 Q C 2.525 178.546 176.000 0.035 0.000 0.981 581 Q CA 1.777 57.663 55.803 0.139 0.000 0.856 581 Q CB -0.851 27.956 28.738 0.115 0.000 0.902 581 Q HN 0.570 nan 8.270 nan 0.000 0.425 582 S N -0.116 115.587 115.700 0.006 0.000 2.469 582 S HA -0.059 4.412 4.470 0.000 0.000 0.238 582 S C 1.890 176.454 174.600 -0.059 0.000 0.998 582 S CA 0.567 58.753 58.200 -0.023 0.000 0.957 582 S CB -0.311 62.876 63.200 -0.022 0.000 0.764 582 S HN 0.357 nan 8.310 nan 0.000 0.514 583 L N 1.148 122.298 121.223 -0.122 0.000 2.418 583 L HA 0.234 4.574 4.340 0.000 0.000 0.218 583 L C 0.349 177.149 176.870 -0.118 0.000 1.125 583 L CA -0.069 54.673 54.840 -0.164 0.000 0.835 583 L CB -0.334 41.530 42.059 -0.324 0.000 0.953 583 L HN 0.180 nan 8.230 nan 0.000 0.454 584 V N 1.223 121.095 119.914 -0.070 0.000 2.530 584 V HA 0.183 4.304 4.120 0.000 0.000 0.282 584 V C -1.998 174.084 176.094 -0.019 0.000 1.048 584 V CA -1.579 60.740 62.300 0.031 0.000 0.997 584 V CB 0.687 32.603 31.823 0.154 0.000 0.987 584 V HN -0.016 nan 8.190 nan 0.000 0.477 585 P HA -0.014 nan 4.420 nan 0.000 0.261 585 P C 0.756 177.999 177.300 -0.096 0.000 1.173 585 P CA 0.210 63.266 63.100 -0.074 0.000 0.760 585 P CB 0.471 32.114 31.700 -0.094 0.000 0.783 586 K N 3.891 124.252 120.400 -0.064 0.000 2.103 586 K HA -0.205 4.115 4.320 0.000 0.000 0.207 586 K C 1.600 178.157 176.600 -0.072 0.000 1.048 586 K CA 1.755 58.010 56.287 -0.055 0.000 0.930 586 K CB -0.387 32.092 32.500 -0.035 0.000 0.716 586 K HN 0.474 nan 8.250 nan 0.000 0.444 587 A N 1.197 123.967 122.820 -0.082 0.000 2.168 587 A HA -0.022 4.298 4.320 0.000 0.000 0.215 587 A C 1.800 179.311 177.584 -0.122 0.000 1.152 587 A CA 1.128 53.117 52.037 -0.080 0.000 0.716 587 A CB -0.449 18.512 19.000 -0.065 0.000 0.794 587 A HN 0.596 nan 8.150 nan 0.000 0.465 588 I N -5.957 114.483 120.570 -0.217 0.000 4.240 588 I HA 0.239 4.410 4.170 0.000 0.000 0.331 588 I C 1.596 177.442 176.117 -0.452 0.000 1.381 588 I CA -0.182 60.890 61.300 -0.379 0.000 1.136 588 I CB 0.034 37.677 38.000 -0.595 0.000 1.137 588 I HN 0.003 nan 8.210 nan 0.000 0.411 589 R N 2.090 122.440 120.500 -0.249 0.000 2.113 589 R HA -0.120 4.220 4.340 0.000 0.000 0.244 589 R C 2.315 178.608 176.300 -0.011 0.000 1.142 589 R CA 2.266 58.311 56.100 -0.092 0.000 0.953 589 R CB -0.695 29.594 30.300 -0.017 0.000 0.860 589 R HN 0.593 nan 8.270 nan 0.000 0.438 590 G N 0.429 109.219 108.800 -0.016 0.000 2.403 590 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 590 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 590 G C 1.224 176.166 174.900 0.070 0.000 1.154 590 G CA 0.335 45.454 45.100 0.031 0.000 0.784 590 G HN 0.265 nan 8.290 nan 0.000 0.538 591 Q N -0.418 119.416 119.800 0.056 0.000 2.124 591 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 591 Q C 2.296 178.470 176.000 0.290 0.000 0.977 591 Q CA 1.150 57.058 55.803 0.174 0.000 0.850 591 Q CB -0.362 28.494 28.738 0.197 0.000 0.901 591 Q HN 0.529 nan 8.270 nan 0.000 0.429 592 Y N 0.005 120.258 120.300 -0.080 0.000 2.181 592 Y HA -0.156 4.392 4.550 -0.003 0.000 0.288 592 Y C 2.673 178.594 175.900 0.036 0.000 1.146 592 Y CA 1.017 59.021 58.100 -0.159 0.000 1.164 592 Y CB -1.029 37.325 38.460 -0.178 0.000 0.982 592 Y HN 0.155 nan 8.280 nan 0.000 0.515 593 S N -0.199 115.622 115.700 0.202 0.000 2.368 593 S HA -0.121 4.349 4.470 0.000 0.000 0.225 593 S C 2.457 177.081 174.600 0.040 0.000 1.030 593 S CA 1.318 59.562 58.200 0.074 0.000 0.999 593 S CB -0.829 62.398 63.200 0.046 0.000 0.844 593 S HN 0.536 nan 8.310 nan 0.000 0.459 594 G N 0.500 109.365 108.800 0.107 0.000 2.446 594 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 594 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 594 G C 1.267 176.235 174.900 0.113 0.000 1.168 594 G CA 1.010 46.170 45.100 0.100 0.000 0.771 594 G HN 0.580 nan 8.290 nan 0.000 0.551 595 F N 1.299 121.296 119.950 0.078 0.000 2.069 595 F HA -0.121 4.400 4.527 -0.010 0.000 0.298 595 F C 2.700 178.451 175.800 -0.082 0.000 1.113 595 F CA 1.823 59.862 58.000 0.065 0.000 1.214 595 F CB -0.449 38.713 39.000 0.269 0.000 0.978 595 F HN 0.010 nan 8.300 nan 0.000 0.474 596 V N 1.065 120.839 119.914 -0.233 0.000 2.358 596 V HA -0.251 3.870 4.120 0.000 0.000 0.246 596 V C 2.520 178.236 176.094 -0.630 0.000 1.047 596 V CA 2.146 64.089 62.300 -0.595 0.000 1.035 596 V CB -0.709 30.819 31.823 -0.492 0.000 0.658 596 V HN 0.285 nan 8.190 nan 0.000 0.452 597 R N -0.229 120.051 120.500 -0.368 0.000 2.096 597 R HA -0.140 4.200 4.340 0.000 0.000 0.235 597 R C 2.392 178.644 176.300 -0.080 0.000 1.127 597 R CA 1.917 57.897 56.100 -0.201 0.000 0.968 597 R CB -0.711 29.509 30.300 -0.133 0.000 0.861 597 R HN 0.498 nan 8.270 nan 0.000 0.440 598 T N 1.680 116.156 114.554 -0.131 0.000 2.777 598 T HA -0.118 4.233 4.350 0.000 0.000 0.266 598 T C 1.723 176.346 174.700 -0.128 0.000 1.040 598 T CA 0.961 63.003 62.100 -0.097 0.000 1.141 598 T CB -0.186 68.633 68.868 -0.082 0.000 0.868 598 T HN 0.073 nan 8.240 nan 0.000 0.444 599 L N 0.503 121.547 121.223 -0.297 0.000 2.046 599 L HA 0.030 4.370 4.340 0.000 0.000 0.208 599 L C 1.897 178.800 176.870 0.056 0.000 1.077 599 L CA 1.667 56.358 54.840 -0.249 0.000 0.747 599 L CB -0.841 40.897 42.059 -0.535 0.000 0.896 599 L HN 0.110 nan 8.230 nan 0.000 0.432 600 F N -0.001 119.950 119.950 0.001 0.000 2.134 600 F HA -0.213 4.315 4.527 0.001 0.000 0.299 600 F C 2.743 178.562 175.800 0.032 0.000 1.097 600 F CA 1.525 59.625 58.000 0.166 0.000 1.264 600 F CB -1.218 37.940 39.000 0.263 0.000 1.001 600 F HN 0.308 nan 8.300 nan 0.000 0.479 601 Q N 0.060 119.952 119.800 0.154 0.000 2.096 601 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 601 Q C 2.145 178.165 176.000 0.033 0.000 0.982 601 Q CA 1.934 57.757 55.803 0.033 0.000 0.850 601 Q CB -0.090 28.659 28.738 0.018 0.000 0.901 601 Q HN 0.496 nan 8.270 nan 0.000 0.422 602 Q N -0.097 119.732 119.800 0.049 0.000 2.079 602 Q HA -0.170 4.171 4.340 0.000 0.000 0.200 602 Q C 2.209 178.258 176.000 0.083 0.000 0.974 602 Q CA 1.691 57.521 55.803 0.044 0.000 0.840 602 Q CB -0.243 28.506 28.738 0.018 0.000 0.898 602 Q HN 0.587 nan 8.270 nan 0.000 0.430 603 M N -0.186 119.504 119.600 0.150 0.000 2.229 603 M HA -0.128 4.353 4.480 0.000 0.000 0.264 603 M C 2.078 178.519 176.300 0.235 0.000 1.063 603 M CA 1.527 56.950 55.300 0.204 0.000 1.114 603 M CB -0.091 32.682 32.600 0.289 0.000 1.387 603 M HN -0.066 nan 8.290 nan 0.000 0.420 604 R N 0.358 120.982 120.500 0.207 0.000 2.073 604 R HA -0.118 4.222 4.340 0.000 0.000 0.229 604 R C 1.380 177.711 176.300 0.052 0.000 1.120 604 R CA 1.945 58.110 56.100 0.108 0.000 0.967 604 R CB -0.187 29.977 30.300 -0.228 0.000 0.862 604 R HN 0.418 nan 8.270 nan 0.000 0.436 605 D N -0.188 120.229 120.400 0.029 0.000 2.178 605 D HA -0.135 4.505 4.640 0.000 0.000 0.201 605 D C 1.735 178.054 176.300 0.031 0.000 0.980 605 D CA 1.587 55.596 54.000 0.015 0.000 0.842 605 D CB 0.219 41.024 40.800 0.009 0.000 0.948 605 D HN 0.327 nan 8.370 nan 0.000 0.472 606 V N -2.788 117.155 119.914 0.050 0.000 3.379 606 V HA 0.211 4.331 4.120 0.000 0.000 0.249 606 V C 1.698 177.826 176.094 0.056 0.000 1.184 606 V CA 0.264 62.592 62.300 0.046 0.000 1.106 606 V CB -0.009 31.838 31.823 0.041 0.000 0.826 606 V HN 0.056 nan 8.190 nan 0.000 0.465 607 L N 0.462 121.734 121.223 0.082 0.000 2.840 607 L HA 0.698 5.038 4.340 0.000 0.000 0.249 607 L C 1.597 178.532 176.870 0.108 0.000 1.119 607 L CA 0.524 55.416 54.840 0.086 0.000 0.930 607 L CB 0.129 42.242 42.059 0.091 0.000 1.295 607 L HN 0.578 nan 8.230 nan 0.000 0.534 608 G N 1.679 110.568 108.800 0.149 0.000 2.547 608 G HA2 -0.400 3.560 3.960 0.000 0.000 0.271 608 G HA3 -0.400 3.560 3.960 0.000 0.000 0.271 608 G C 0.680 175.752 174.900 0.288 0.000 1.209 608 G CA 0.489 45.710 45.100 0.203 0.000 0.959 608 G HN 0.300 nan 8.290 nan 0.000 0.563 609 T N -2.560 112.115 114.554 0.203 0.000 3.188 609 T HA 0.664 5.014 4.350 0.000 0.000 0.250 609 T C 0.721 175.415 174.700 -0.010 0.000 1.077 609 T CA 1.455 63.584 62.100 0.049 0.000 0.967 609 T CB -0.890 68.008 68.868 0.050 0.000 1.006 609 T HN 2.368 nan 8.240 nan 0.000 0.552 610 F N -0.623 119.342 119.950 0.024 0.000 0.000 610 F HA 0.642 5.169 4.527 0.000 0.000 0.000 610 F C -2.083 nan 175.800 nan 0.000 0.000 610 F CA -1.322 nan 58.000 nan 0.000 0.000 610 F CB 0.601 nan 39.000 nan 0.000 0.000 610 F HN 0.120 nan 8.300 nan 0.000 0.000 611 D N -0.274 120.089 120.400 -0.062 0.000 0.000 611 D HA 0.382 5.022 4.640 0.000 0.000 0.000 611 D C 0.609 176.808 176.300 -0.169 0.000 0.000 611 D CA 0.614 54.557 54.000 -0.096 0.000 0.000 611 D CB 1.518 42.273 40.800 -0.074 0.000 0.000 611 D HN 0.671 nan 8.370 nan 0.000 0.000 612 T N 1.341 115.775 114.554 -0.201 0.000 2.653 612 T HA -0.154 4.197 4.350 0.000 0.000 0.268 612 T C 1.702 176.124 174.700 -0.463 0.000 1.035 612 T CA 2.292 64.167 62.100 -0.375 0.000 1.154 612 T CB -0.112 68.463 68.868 -0.487 0.000 0.862 612 T HN 0.511 nan 8.240 nan 0.000 0.441 613 T N 1.436 115.751 114.554 -0.397 0.000 2.746 613 T HA -0.157 4.194 4.350 0.000 0.000 0.267 613 T C 2.087 176.687 174.700 -0.166 0.000 1.039 613 T CA 1.484 63.387 62.100 -0.327 0.000 1.142 613 T CB -0.308 68.337 68.868 -0.372 0.000 0.866 613 T HN 0.300 nan 8.240 nan 0.000 0.444 614 Q N 0.686 120.397 119.800 -0.148 0.000 2.083 614 Q HA 0.086 4.426 4.340 0.000 0.000 0.198 614 Q C 2.100 178.098 176.000 -0.004 0.000 0.969 614 Q CA 1.227 56.980 55.803 -0.084 0.000 0.838 614 Q CB -0.498 28.222 28.738 -0.031 0.000 0.900 614 Q HN 0.567 nan 8.270 nan 0.000 0.436 615 I N -0.161 120.356 120.570 -0.088 0.000 2.179 615 I HA -0.280 3.890 4.170 0.000 0.000 0.242 615 I C 2.035 178.185 176.117 0.055 0.000 1.088 615 I CA 1.096 62.316 61.300 -0.133 0.000 1.357 615 I CB -0.298 37.380 38.000 -0.538 0.000 1.051 615 I HN 0.251 nan 8.210 nan 0.000 0.409 616 I N 0.671 121.231 120.570 -0.017 0.000 2.179 616 I HA -0.333 3.837 4.170 0.000 0.000 0.242 616 I C 2.692 178.983 176.117 0.290 0.000 1.088 616 I CA 1.437 62.821 61.300 0.140 0.000 1.357 616 I CB -0.470 37.533 38.000 0.005 0.000 1.051 616 I HN 0.218 nan 8.210 nan 0.000 0.409 617 K N 1.456 121.888 120.400 0.053 0.000 2.020 617 K HA -0.206 4.114 4.320 0.000 0.000 0.212 617 K C 2.065 178.745 176.600 0.132 0.000 1.050 617 K CA 1.754 57.889 56.287 -0.253 0.000 0.929 617 K CB -0.149 31.799 32.500 -0.919 0.000 0.714 617 K HN 0.300 nan 8.250 nan 0.000 0.443 618 L N 0.909 122.217 121.223 0.142 0.000 2.341 618 L HA -0.064 4.276 4.340 0.000 0.000 0.214 618 L C 2.347 179.340 176.870 0.205 0.000 1.115 618 L CA -0.211 54.735 54.840 0.178 0.000 0.820 618 L CB -0.265 41.776 42.059 -0.029 0.000 0.944 618 L HN 0.216 nan 8.230 nan 0.000 0.452 619 L N 1.707 123.098 121.223 0.280 0.000 1.990 619 L HA -0.140 4.200 4.340 0.000 0.000 0.213 619 L C -0.492 176.174 176.870 -0.341 0.000 1.072 619 L CA 2.351 57.298 54.840 0.179 0.000 0.755 619 L CB -1.487 40.686 42.059 0.191 0.000 0.889 619 L HN 0.098 nan 8.230 nan 0.000 0.432 620 P HA -0.136 nan 4.420 nan 0.000 0.220 620 P C 1.416 178.234 177.300 -0.804 0.000 1.148 620 P CA 1.393 63.762 63.100 -1.218 0.000 0.803 620 P CB -0.183 30.262 31.700 -2.092 0.000 0.782 621 F N -0.254 119.460 119.950 -0.393 0.000 2.451 621 F HA 0.008 4.536 4.527 0.002 0.000 0.299 621 F C 2.242 177.939 175.800 -0.171 0.000 1.101 621 F CA 0.799 58.720 58.000 -0.131 0.000 1.436 621 F CB -1.076 37.874 39.000 -0.084 0.000 1.074 621 F HN -0.087 nan 8.300 nan 0.000 0.553 622 A N -0.270 122.456 122.820 -0.157 0.000 2.208 622 A HA 0.289 4.609 4.320 0.000 0.000 0.209 622 A C 2.252 179.711 177.584 -0.209 0.000 1.161 622 A CA 0.895 52.739 52.037 -0.322 0.000 0.782 622 A CB -0.819 17.749 19.000 -0.721 0.000 0.816 622 A HN 0.242 nan 8.150 nan 0.000 0.477 623 A N -0.075 122.671 122.820 -0.124 0.000 2.014 623 A HA 0.485 4.805 4.320 0.000 0.000 0.218 623 A C 1.516 179.136 177.584 0.060 0.000 1.163 623 A CA 0.894 52.937 52.037 0.009 0.000 0.652 623 A CB -0.626 18.397 19.000 0.038 0.000 0.808 623 A HN 0.875 nan 8.150 nan 0.000 0.449 624 A N 0.305 123.155 122.820 0.050 0.000 2.332 624 A HA 0.536 4.856 4.320 0.000 0.000 0.258 624 A C -2.515 175.101 177.584 0.053 0.000 1.087 624 A CA -1.383 50.689 52.037 0.059 0.000 0.802 624 A CB -0.396 18.642 19.000 0.062 0.000 1.042 624 A HN 0.190 nan 8.150 nan 0.000 0.489 625 P HA 0.187 nan 4.420 nan 0.000 0.267 625 P C -2.473 174.854 177.300 0.046 0.000 1.209 625 P CA -0.615 62.515 63.100 0.050 0.000 0.763 625 P CB 0.086 31.811 31.700 0.042 0.000 0.816 626 P HA 0.200 nan 4.420 nan 0.000 0.280 626 P C -0.668 176.663 177.300 0.052 0.000 1.244 626 P CA -0.050 63.078 63.100 0.048 0.000 0.784 626 P CB 1.084 32.807 31.700 0.039 0.000 0.913 627 E N 1.541 121.780 120.200 0.064 0.000 2.155 627 E HA 0.224 4.575 4.350 0.000 0.000 0.264 627 E C -0.466 176.184 176.600 0.083 0.000 0.886 627 E CA -0.762 55.676 56.400 0.063 0.000 0.752 627 E CB 1.230 30.964 29.700 0.057 0.000 1.133 627 E HN 0.303 nan 8.360 nan 0.000 0.414 628 Q N 2.270 122.110 119.800 0.066 0.000 2.314 628 Q HA 0.291 4.631 4.340 0.000 0.000 0.258 628 Q C -0.836 175.206 176.000 0.070 0.000 0.954 628 Q CA 0.023 55.869 55.803 0.071 0.000 0.890 628 Q CB 0.991 29.759 28.738 0.049 0.000 1.210 628 Q HN 0.574 nan 8.270 nan 0.000 0.410 629 S N 2.337 118.086 115.700 0.081 0.000 2.625 629 S HA 0.543 5.013 4.470 0.000 0.000 0.271 629 S C -0.277 174.342 174.600 0.032 0.000 1.161 629 S CA -0.988 57.244 58.200 0.054 0.000 0.820 629 S CB 1.222 64.460 63.200 0.065 0.000 1.137 629 S HN 0.696 nan 8.310 nan 0.000 0.470 630 R N -0.132 120.366 120.500 -0.004 0.000 2.320 630 R HA 0.282 4.622 4.340 0.000 0.000 0.211 630 R C -0.066 176.182 176.300 -0.087 0.000 0.931 630 R CA 0.106 56.191 56.100 -0.025 0.000 1.071 630 R CB -0.270 30.016 30.300 -0.024 0.000 1.025 630 R HN 0.524 nan 8.270 nan 0.000 0.495 631 M N 1.560 121.064 119.600 -0.160 0.000 2.185 631 M HA 0.086 4.566 4.480 0.000 0.000 0.357 631 M C -0.073 175.866 176.300 -0.600 0.000 1.260 631 M CA 0.348 55.408 55.300 -0.400 0.000 1.124 631 M CB 1.177 33.462 32.600 -0.526 0.000 1.600 631 M HN -0.197 nan 8.290 nan 0.000 0.467 632 Q N 3.835 123.305 119.800 -0.551 0.000 2.372 632 Q HA 0.402 4.743 4.340 0.000 0.000 0.259 632 Q C -1.221 174.337 176.000 -0.736 0.000 0.993 632 Q CA -0.064 55.457 55.803 -0.470 0.000 0.854 632 Q CB 0.726 29.380 28.738 -0.141 0.000 1.231 632 Q HN 0.468 nan 8.270 nan 0.000 0.462 633 F N 0.329 119.756 119.950 -0.872 0.000 2.410 633 F HA 0.171 4.704 4.527 0.010 0.000 0.348 633 F C 1.474 176.965 175.800 -0.514 0.000 1.106 633 F CA -0.232 57.324 58.000 -0.740 0.000 1.163 633 F CB 1.144 39.540 39.000 -1.007 0.000 1.129 633 F HN 0.371 nan 8.300 nan 0.000 0.516 634 S N 0.257 115.880 115.700 -0.129 0.000 2.503 634 S HA 0.070 4.540 4.470 0.000 0.000 0.217 634 S C 0.325 174.867 174.600 -0.097 0.000 0.999 634 S CA 0.311 58.462 58.200 -0.082 0.000 0.914 634 S CB -0.076 63.094 63.200 -0.051 0.000 0.782 634 S HN 0.665 nan 8.310 nan 0.000 0.520 635 S N 0.399 116.016 115.700 -0.140 0.000 2.596 635 S HA 0.745 5.215 4.470 0.000 0.000 0.270 635 S C -1.526 172.851 174.600 -0.372 0.000 1.155 635 S CA -1.012 57.072 58.200 -0.194 0.000 0.827 635 S CB 1.210 64.352 63.200 -0.096 0.000 1.130 635 S HN 0.132 nan 8.310 nan 0.000 0.467 636 L N 1.457 122.394 121.223 -0.477 0.000 2.409 636 L HA 0.564 4.904 4.340 0.000 0.000 0.272 636 L C -0.495 176.253 176.870 -0.204 0.000 0.980 636 L CA -0.584 53.766 54.840 -0.817 0.000 0.826 636 L CB 2.456 43.523 42.059 -1.654 0.000 1.268 636 L HN 0.739 nan 8.230 nan 0.000 0.407 637 T N 2.590 117.219 114.554 0.126 0.000 2.875 637 T HA 0.570 4.920 4.350 0.000 0.000 0.284 637 T C -0.191 174.693 174.700 0.307 0.000 0.995 637 T CA -0.446 61.782 62.100 0.213 0.000 1.060 637 T CB 1.781 70.746 68.868 0.162 0.000 0.967 637 T HN 0.394 nan 8.240 nan 0.000 0.476 638 V N 1.004 121.028 119.914 0.183 0.000 2.769 638 V HA 0.615 4.735 4.120 0.000 0.000 0.312 638 V C -0.391 175.709 176.094 0.011 0.000 1.061 638 V CA -1.307 61.027 62.300 0.058 0.000 0.931 638 V CB 1.917 33.693 31.823 -0.078 0.000 1.010 638 V HN 0.666 nan 8.190 nan 0.000 0.433 639 N N 2.604 121.286 118.700 -0.030 0.000 2.448 639 N HA 0.567 5.307 4.740 0.000 0.000 0.250 639 N C -0.480 175.007 175.510 -0.039 0.000 1.136 639 N CA 0.214 53.248 53.050 -0.027 0.000 0.953 639 N CB 1.107 39.576 38.487 -0.031 0.000 1.251 639 N HN 0.689 nan 8.380 nan 0.000 0.502 645 M N 1.070 120.699 119.600 0.049 0.000 2.456 645 M HA 0.533 5.014 4.480 0.000 0.000 0.324 645 M C -0.030 176.318 176.300 0.080 0.000 1.124 645 M CA -0.735 54.600 55.300 0.059 0.000 0.959 645 M CB 2.799 35.436 32.600 0.061 0.000 1.692 645 M HN 0.428 nan 8.290 nan 0.000 0.444 646 R N 2.204 122.746 120.500 0.071 0.000 2.346 646 R HA 0.619 4.959 4.340 0.000 0.000 0.311 646 R C -0.999 175.347 176.300 0.077 0.000 0.983 646 R CA -0.426 55.710 56.100 0.059 0.000 0.880 646 R CB 1.371 31.688 30.300 0.027 0.000 1.100 646 R HN 0.617 nan 8.270 nan 0.000 0.453 647 I N 4.403 125.018 120.570 0.075 0.000 2.304 647 I HA 0.155 4.325 4.170 0.000 0.000 0.291 647 I C 0.002 176.087 176.117 -0.052 0.000 1.018 647 I CA -0.407 60.934 61.300 0.068 0.000 1.260 647 I CB 0.871 38.980 38.000 0.182 0.000 1.390 647 I HN 0.366 nan 8.210 nan 0.000 0.475 648 L N 6.628 127.835 121.223 -0.027 0.000 2.416 648 L HA 0.104 4.444 4.340 0.000 0.000 0.272 648 L C 1.324 178.140 176.870 -0.091 0.000 1.161 648 L CA -0.123 54.685 54.840 -0.053 0.000 0.845 648 L CB 1.358 43.410 42.059 -0.011 0.000 1.119 648 L HN 0.493 nan 8.230 nan 0.000 0.464 649 V N 2.324 122.183 119.914 -0.093 0.000 2.295 649 V HA -0.154 3.966 4.120 0.000 0.000 0.246 649 V C 1.266 177.331 176.094 -0.048 0.000 1.049 649 V CA 1.485 63.740 62.300 -0.075 0.000 1.024 649 V CB -0.493 31.329 31.823 -0.002 0.000 0.648 649 V HN 0.688 nan 8.190 nan 0.000 0.447 650 R N -0.444 120.045 120.500 -0.020 0.000 2.255 650 R HA 0.508 4.848 4.340 0.000 0.000 0.326 650 R C 0.259 176.564 176.300 0.008 0.000 0.986 650 R CA 0.720 56.818 56.100 -0.003 0.000 0.847 650 R CB 0.842 31.148 30.300 0.010 0.000 1.111 650 R HN 0.485 nan 8.270 nan 0.000 0.452 651 G N 2.831 111.646 108.800 0.024 0.000 2.698 651 G HA2 -0.255 3.705 3.960 0.000 0.000 0.225 651 G HA3 -0.255 3.705 3.960 0.000 0.000 0.225 651 G C -1.059 173.898 174.900 0.096 0.000 1.345 651 G CA -0.793 44.343 45.100 0.061 0.000 0.871 651 G HN 0.618 nan 8.290 nan 0.000 0.540 652 N N 0.155 118.924 118.700 0.116 0.000 2.463 652 N HA 0.754 5.494 4.740 0.000 0.000 0.270 652 N C 0.459 176.036 175.510 0.113 0.000 1.205 652 N CA 0.409 53.552 53.050 0.155 0.000 0.974 652 N CB 1.521 40.077 38.487 0.116 0.000 1.197 652 N HN 1.345 nan 8.380 nan 0.000 0.504 653 S N -1.130 114.649 115.700 0.133 0.000 2.638 653 S HA 0.515 4.985 4.470 0.000 0.000 0.274 653 S C -2.376 172.277 174.600 0.088 0.000 1.157 653 S CA -1.059 57.200 58.200 0.098 0.000 0.826 653 S CB 1.975 65.236 63.200 0.102 0.000 1.139 653 S HN 0.108 nan 8.310 nan 0.000 0.474 654 P HA -0.081 nan 4.420 nan 0.000 0.217 654 P C 1.402 178.745 177.300 0.072 0.000 1.148 654 P CA 0.901 64.034 63.100 0.055 0.000 0.828 654 P CB -0.026 31.702 31.700 0.047 0.000 0.783 655 V N -2.171 117.810 119.914 0.111 0.000 2.346 655 V HA -0.066 4.054 4.120 0.000 0.000 0.244 655 V C 1.078 177.277 176.094 0.176 0.000 1.037 655 V CA 1.113 63.504 62.300 0.151 0.000 1.029 655 V CB -0.598 31.343 31.823 0.195 0.000 0.663 655 V HN 0.004 nan 8.190 nan 0.000 0.454 656 F N 1.737 121.697 119.950 0.017 0.000 2.445 656 F HA 0.596 5.125 4.527 0.003 0.000 0.348 656 F C -0.440 175.345 175.800 -0.024 0.000 1.125 656 F CA -0.751 57.219 58.000 -0.050 0.000 0.983 656 F CB 0.920 39.873 39.000 -0.079 0.000 1.198 656 F HN -0.005 nan 8.300 nan 0.000 0.436 657 N N 5.955 124.500 118.700 -0.258 0.000 2.577 657 N HA 0.123 4.864 4.740 0.000 0.000 0.275 657 N C -2.063 173.324 175.510 -0.205 0.000 1.091 657 N CA -0.331 52.648 53.050 -0.119 0.000 0.843 657 N CB 0.700 39.147 38.487 -0.067 0.000 1.295 657 N HN 0.606 nan 8.380 nan 0.000 0.530 658 Y N 3.437 123.605 120.300 -0.220 0.000 2.327 658 Y HA 0.426 4.977 4.550 0.001 0.000 0.336 658 Y C -0.246 175.597 175.900 -0.096 0.000 1.035 658 Y CA -0.650 57.339 58.100 -0.184 0.000 1.165 658 Y CB 0.622 39.029 38.460 -0.087 0.000 1.181 658 Y HN 0.423 nan 8.280 nan 0.000 0.494 659 N N 6.046 124.247 118.700 -0.832 0.000 2.457 659 N HA 0.090 4.830 4.740 0.000 0.000 0.250 659 N C 0.505 175.499 175.510 -0.861 0.000 0.982 659 N CA -0.339 52.342 53.050 -0.614 0.000 0.941 659 N CB 1.010 39.280 38.487 -0.361 0.000 1.120 659 N HN 0.904 nan 8.380 nan 0.000 0.505 660 K N 1.494 121.562 120.400 -0.554 0.000 2.280 660 K HA -0.054 4.266 4.320 0.000 0.000 0.202 660 K C 0.770 177.260 176.600 -0.183 0.000 1.047 660 K CA 1.185 57.292 56.287 -0.300 0.000 0.942 660 K CB 0.022 32.479 32.500 -0.072 0.000 0.739 660 K HN 0.272 nan 8.250 nan 0.000 0.457 661 T N 1.118 115.563 114.554 -0.181 0.000 2.901 661 T HA -0.082 4.268 4.350 0.000 0.000 0.252 661 T C 2.017 176.652 174.700 -0.109 0.000 1.035 661 T CA 1.695 63.728 62.100 -0.112 0.000 1.142 661 T CB -0.121 68.692 68.868 -0.091 0.000 0.869 661 T HN 0.603 nan 8.240 nan 0.000 0.442 662 T N -0.380 114.085 114.554 -0.148 0.000 3.067 662 T HA 0.079 4.430 4.350 0.000 0.000 0.261 662 T C 0.798 175.431 174.700 -0.112 0.000 1.110 662 T CA 0.253 62.283 62.100 -0.117 0.000 1.113 662 T CB -0.183 68.614 68.868 -0.118 0.000 0.917 662 T HN 0.152 nan 8.240 nan 0.000 0.499 663 K N 0.947 121.238 120.400 -0.181 0.000 3.129 663 K HA -0.136 4.184 4.320 0.000 0.000 0.273 663 K C -0.354 176.247 176.600 0.003 0.000 1.123 663 K CA 0.626 56.864 56.287 -0.081 0.000 0.800 663 K CB -1.806 30.719 32.500 0.043 0.000 1.238 663 K HN 0.625 nan 8.250 nan 0.000 0.492 664 R N 0.021 120.447 120.500 -0.124 0.000 2.778 664 R HA 0.526 4.866 4.340 0.000 0.000 0.277 664 R C -0.174 176.087 176.300 -0.065 0.000 0.977 664 R CA -1.196 54.875 56.100 -0.050 0.000 0.950 664 R CB 1.230 31.489 30.300 -0.068 0.000 1.165 664 R HN 0.011 nan 8.270 nan 0.000 0.474 665 L N 0.899 122.108 121.223 -0.023 0.000 2.289 665 L HA 0.392 4.732 4.340 0.000 0.000 0.285 665 L C -0.771 175.997 176.870 -0.170 0.000 1.049 665 L CA 0.378 55.139 54.840 -0.131 0.000 0.804 665 L CB 1.929 43.864 42.059 -0.207 0.000 1.195 665 L HN 0.547 nan 8.230 nan 0.000 0.428 666 T N 6.292 120.711 114.554 -0.224 0.000 2.792 666 T HA 0.601 4.951 4.350 0.000 0.000 0.280 666 T C -0.538 174.052 174.700 -0.182 0.000 0.990 666 T CA -0.294 61.712 62.100 -0.156 0.000 0.960 666 T CB 1.010 69.810 68.868 -0.113 0.000 0.939 666 T HN 0.291 nan 8.240 nan 0.000 0.439 667 I N 4.233 124.752 120.570 -0.085 0.000 2.418 667 I HA 0.331 4.502 4.170 0.000 0.000 0.287 667 I C 0.663 176.803 176.117 0.039 0.000 1.008 667 I CA -0.967 60.326 61.300 -0.011 0.000 1.104 667 I CB 1.137 39.198 38.000 0.102 0.000 1.264 667 I HN 0.792 nan 8.210 nan 0.000 0.438 668 L N 6.634 127.886 121.223 0.049 0.000 3.742 668 L HA -0.309 4.031 4.340 0.000 0.000 0.431 668 L C 1.226 178.112 176.870 0.027 0.000 1.220 668 L CA 0.835 55.704 54.840 0.048 0.000 0.863 668 L CB -1.754 40.345 42.059 0.066 0.000 1.751 668 L HN 1.105 nan 8.230 nan 0.000 0.922 669 G N -1.704 107.101 108.800 0.008 0.000 2.162 669 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 669 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 669 G C 0.250 175.150 174.900 -0.000 0.000 0.976 669 G CA 0.658 45.758 45.100 -0.001 0.000 0.655 669 G HN 0.302 nan 8.290 nan 0.000 0.533 670 K N 0.440 120.843 120.400 0.005 0.000 2.259 670 K HA 0.486 4.806 4.320 0.000 0.000 0.249 670 K C -0.649 175.952 176.600 0.002 0.000 0.942 670 K CA -0.971 55.323 56.287 0.011 0.000 0.816 670 K CB 1.831 34.350 32.500 0.031 0.000 1.155 670 K HN 0.200 nan 8.250 nan 0.000 0.428 671 D N 0.634 121.035 120.400 0.002 0.000 2.390 671 D HA 0.225 4.865 4.640 0.000 0.000 0.249 671 D C 0.370 176.680 176.300 0.017 0.000 1.144 671 D CA 0.016 54.013 54.000 -0.006 0.000 0.880 671 D CB 1.064 41.861 40.800 -0.005 0.000 1.182 671 D HN 0.529 nan 8.370 nan 0.000 0.451 672 A N 2.846 125.672 122.820 0.010 0.000 2.288 672 A HA 0.634 4.955 4.320 0.000 0.000 0.216 672 A C 1.037 178.646 177.584 0.042 0.000 1.199 672 A CA 0.707 52.774 52.037 0.051 0.000 0.891 672 A CB -0.238 18.807 19.000 0.075 0.000 0.923 672 A HN 0.974 nan 8.150 nan 0.000 0.500 673 G N -1.785 107.022 108.800 0.012 0.000 2.353 673 G HA2 0.201 4.161 3.960 0.000 0.000 0.615 673 G HA3 0.201 4.161 3.960 0.000 0.000 0.615 673 G C -0.559 174.343 174.900 0.003 0.000 1.280 673 G CA -0.375 44.732 45.100 0.012 0.000 1.000 673 G HN 0.432 nan 8.290 nan 0.000 0.516 674 T N 1.290 115.847 114.554 0.005 0.000 2.806 674 T HA 0.605 4.955 4.350 0.000 0.000 0.290 674 T C 0.649 175.345 174.700 -0.006 0.000 0.966 674 T CA -0.227 61.879 62.100 0.010 0.000 1.060 674 T CB 0.870 69.743 68.868 0.008 0.000 0.927 674 T HN 0.531 nan 8.240 nan 0.000 0.485 675 L N 3.512 124.741 121.223 0.010 0.000 2.343 675 L HA 0.501 4.841 4.340 0.000 0.000 0.275 675 L C -0.083 176.734 176.870 -0.089 0.000 1.056 675 L CA -1.057 53.715 54.840 -0.113 0.000 0.804 675 L CB 1.074 43.011 42.059 -0.203 0.000 1.203 675 L HN 0.441 nan 8.230 nan 0.000 0.440 676 I N 2.396 122.863 120.570 -0.172 0.000 2.361 676 I HA 0.497 4.667 4.170 0.000 0.000 0.282 676 I C 0.342 176.403 176.117 -0.092 0.000 1.075 676 I CA 0.226 61.490 61.300 -0.060 0.000 1.205 676 I CB 0.197 38.233 38.000 0.060 0.000 1.406 676 I HN 0.862 nan 8.210 nan 0.000 0.481 677 E N 2.510 122.666 120.200 -0.074 0.000 0.000 677 E HA 0.696 5.046 4.350 0.000 0.000 0.000 677 E C -1.253 nan 176.600 nan 0.000 0.000 677 E CA -0.201 nan 56.400 nan 0.000 0.000 677 E CB 1.144 nan 29.700 nan 0.000 0.000 677 E HN 0.617 nan 8.360 nan 0.000 0.000 678 D N -1.247 nan 120.400 nan 0.000 0.000 678 D HA 0.626 5.266 4.640 0.000 0.000 0.000 678 D C -2.175 174.151 176.300 0.045 0.000 0.000 678 D CA 0.334 nan 54.000 nan 0.000 0.000 678 D CB 0.016 nan 40.800 nan 0.000 0.000 678 D HN 0.547 nan 8.370 nan 0.000 0.000 679 P HA 0.155 nan 4.420 nan 0.000 0.220 679 P C -0.187 177.137 177.300 0.040 0.000 1.148 679 P CA 0.777 63.913 63.100 0.059 0.000 0.803 679 P CB 0.083 31.816 31.700 0.055 0.000 0.782 684 S N 1.767 117.475 115.700 0.013 0.000 2.707 684 S HA 0.958 5.428 4.470 0.000 0.000 0.276 684 S C 0.973 175.578 174.600 0.008 0.000 1.179 684 S CA 0.319 58.527 58.200 0.014 0.000 0.992 684 S CB 1.215 64.426 63.200 0.017 0.000 1.030 684 S HN 2.218 nan 8.310 nan 0.000 0.554 685 G N -0.306 108.499 108.800 0.008 0.000 2.542 685 G HA2 -0.163 3.797 3.960 0.000 0.000 0.235 685 G HA3 -0.163 3.797 3.960 0.000 0.000 0.235 685 G C -0.021 174.873 174.900 -0.010 0.000 1.286 685 G CA -0.371 44.727 45.100 -0.002 0.000 0.904 685 G HN 1.869 nan 8.290 nan 0.000 0.577 686 V N 1.843 121.745 119.914 -0.019 0.000 2.788 686 V HA 0.335 4.455 4.120 0.000 0.000 0.307 686 V C 1.192 177.275 176.094 -0.019 0.000 1.069 686 V CA 1.194 63.478 62.300 -0.027 0.000 1.173 686 V CB 0.554 32.360 31.823 -0.029 0.000 0.925 686 V HN 0.734 nan 8.190 nan 0.000 0.492 687 E N 3.913 124.099 120.200 -0.024 0.000 2.410 687 E HA 0.177 4.527 4.350 0.000 0.000 0.255 687 E C 0.361 176.953 176.600 -0.014 0.000 1.194 687 E CA -0.233 56.158 56.400 -0.016 0.000 0.955 687 E CB 0.474 30.162 29.700 -0.019 0.000 0.988 687 E HN 0.829 nan 8.360 nan 0.000 0.461 688 S N 0.264 115.958 115.700 -0.010 0.000 2.580 688 S HA 0.226 4.696 4.470 0.000 0.000 0.266 688 S C 0.440 175.034 174.600 -0.011 0.000 1.354 688 S CA 0.349 58.544 58.200 -0.009 0.000 1.008 688 S CB 0.837 64.034 63.200 -0.005 0.000 0.898 688 S HN 0.714 nan 8.310 nan 0.000 0.555 689 A N 0.254 123.068 122.820 -0.010 0.000 2.860 689 A HA -0.147 4.173 4.320 0.000 0.000 0.267 689 A C 0.921 178.497 177.584 -0.014 0.000 1.421 689 A CA 1.001 53.032 52.037 -0.010 0.000 0.831 689 A CB -2.351 16.643 19.000 -0.009 0.000 1.041 689 A HN 0.567 nan 8.150 nan 0.000 0.623 690 V N -1.321 118.584 119.914 -0.016 0.000 2.484 690 V HA 0.221 4.341 4.120 0.000 0.000 0.236 690 V C 1.284 177.368 176.094 -0.017 0.000 1.062 690 V CA 1.117 63.405 62.300 -0.019 0.000 1.081 690 V CB -0.300 31.508 31.823 -0.025 0.000 0.751 690 V HN 0.745 nan 8.190 nan 0.000 0.484 691 L N 1.706 122.920 121.223 -0.015 0.000 2.433 691 L HA 0.209 4.550 4.340 0.000 0.000 0.275 691 L C 1.565 178.429 176.870 -0.010 0.000 1.128 691 L CA 0.617 55.449 54.840 -0.013 0.000 0.875 691 L CB 0.201 42.253 42.059 -0.012 0.000 1.171 691 L HN 0.115 nan 8.230 nan 0.000 0.463 692 R N 3.516 124.010 120.500 -0.010 0.000 2.115 692 R HA 0.136 4.477 4.340 0.000 0.000 0.230 692 R C 0.496 176.792 176.300 -0.007 0.000 1.111 692 R CA 0.934 57.029 56.100 -0.008 0.000 0.976 692 R CB 0.084 30.379 30.300 -0.008 0.000 0.870 692 R HN 0.897 nan 8.270 nan 0.000 0.445 693 G N 0.000 108.796 108.800 -0.007 0.000 5.446 693 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 693 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 693 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 693 G HN 0.000 nan 8.290 nan 0.000 0.925