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 2ff6_1_G DATA FIRST_RESID 28 DATA SEQUENCE EHPEFLKAGK EPGLQIWRVE KFDLVPVPTN LYGDFFTGDA YVILKTVQLR DATA SEQUENCE NGNLQYDLHY WLGNECSQDE SGAAAIFTVQ LDDYLNGRAV QHREVQGFES DATA SEQUENCE ATFLGYFKSG LKYKKGGVAS GFKHV 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 28 E HA 0.000 nan 4.350 nan 0.000 0.291 28 E C 0.000 176.555 176.600 -0.075 0.000 1.382 28 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 28 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 29 H N 3.630 122.535 119.070 -0.274 0.000 3.070 29 H HA 0.039 4.593 4.556 -0.004 0.000 0.313 29 H C -1.624 173.627 175.328 -0.129 0.000 0.997 29 H CA -0.309 55.575 56.048 -0.273 0.000 1.438 29 H CB 1.353 30.785 29.762 -0.550 0.000 1.455 29 H HN 0.047 nan 8.280 nan 0.000 0.575 30 P HA -0.221 nan 4.420 nan 0.000 0.217 30 P C 0.845 178.204 177.300 0.099 0.000 1.148 30 P CA 1.252 64.305 63.100 -0.078 0.000 0.828 30 P CB 0.438 32.050 31.700 -0.146 0.000 0.783 31 E N -1.406 118.962 120.200 0.279 0.000 2.216 31 E HA -0.046 4.301 4.350 -0.005 0.000 0.192 31 E C 1.941 178.640 176.600 0.165 0.000 0.988 31 E CA 0.581 57.164 56.400 0.305 0.000 0.834 31 E CB -0.701 29.148 29.700 0.249 0.000 0.772 31 E HN 0.272 nan 8.360 nan 0.000 0.479 32 F N 0.687 120.513 119.950 -0.207 0.000 2.146 32 F HA -0.132 4.392 4.527 -0.005 0.000 0.298 32 F C 2.124 177.678 175.800 -0.410 0.000 1.096 32 F CA 0.564 58.231 58.000 -0.556 0.000 1.275 32 F CB -0.642 37.846 39.000 -0.855 0.000 1.008 32 F HN 0.023 nan 8.300 nan 0.000 0.480 33 L N 0.036 121.280 121.223 0.036 0.000 2.127 33 L HA -0.205 4.133 4.340 -0.005 0.000 0.211 33 L C 2.144 179.120 176.870 0.176 0.000 1.089 33 L CA 1.671 56.605 54.840 0.155 0.000 0.757 33 L CB -0.953 41.183 42.059 0.128 0.000 0.899 33 L HN 0.067 nan 8.230 nan 0.000 0.434 34 K N -0.732 119.770 120.400 0.170 0.000 2.305 34 K HA 0.168 4.485 4.320 -0.005 0.000 0.199 34 K C 0.852 177.595 176.600 0.239 0.000 1.047 34 K CA 0.421 56.829 56.287 0.202 0.000 0.976 34 K CB 0.021 32.662 32.500 0.235 0.000 0.765 34 K HN 0.254 nan 8.250 nan 0.000 0.474 35 A N 0.964 123.916 122.820 0.219 0.000 2.454 35 A HA 0.402 4.720 4.320 -0.005 0.000 0.260 35 A C 0.900 178.598 177.584 0.190 0.000 1.106 35 A CA 0.562 52.741 52.037 0.236 0.000 0.780 35 A CB -0.294 18.683 19.000 -0.038 0.000 1.044 35 A HN 0.470 nan 8.150 nan 0.000 0.498 36 G N 2.326 111.262 108.800 0.225 0.000 2.221 36 G HA2 -0.233 3.725 3.960 -0.005 0.000 0.265 36 G HA3 -0.233 3.725 3.960 -0.005 0.000 0.265 36 G C 0.763 175.857 174.900 0.323 0.000 1.041 36 G CA 0.606 45.888 45.100 0.304 0.000 0.807 36 G HN 0.745 nan 8.290 nan 0.000 0.502 37 K N -0.278 120.256 120.400 0.223 0.000 2.098 37 K HA 0.076 4.394 4.320 -0.005 0.000 0.203 37 K C 1.044 177.724 176.600 0.134 0.000 1.051 37 K CA 1.232 57.622 56.287 0.172 0.000 0.957 37 K CB 0.322 32.906 32.500 0.140 0.000 0.738 37 K HN 0.725 nan 8.250 nan 0.000 0.447 38 E N 0.227 120.497 120.200 0.116 0.000 2.359 38 E HA 0.313 4.660 4.350 -0.005 0.000 0.266 38 E C -2.759 173.877 176.600 0.060 0.000 0.920 38 E CA -2.414 54.028 56.400 0.070 0.000 0.788 38 E CB 1.367 31.094 29.700 0.045 0.000 1.279 38 E HN -0.167 nan 8.360 nan 0.000 0.438 39 P HA 0.235 nan 4.420 nan 0.000 0.266 39 P C -0.269 177.025 177.300 -0.010 0.000 1.195 39 P CA 0.388 63.488 63.100 -0.000 0.000 0.768 39 P CB 0.611 32.300 31.700 -0.018 0.000 0.838 40 G N 1.226 110.007 108.800 -0.031 0.000 2.350 40 G HA2 0.148 4.105 3.960 -0.005 0.000 0.282 40 G HA3 0.148 4.105 3.960 -0.005 0.000 0.282 40 G C -2.198 172.648 174.900 -0.091 0.000 1.314 40 G CA -0.825 44.239 45.100 -0.059 0.000 0.915 40 G HN 0.567 nan 8.290 nan 0.000 0.499 41 L N 0.645 121.816 121.223 -0.088 0.000 2.341 41 L HA 0.665 5.003 4.340 -0.005 0.000 0.278 41 L C -0.409 176.444 176.870 -0.029 0.000 1.005 41 L CA -0.626 54.137 54.840 -0.128 0.000 0.818 41 L CB 1.810 43.764 42.059 -0.176 0.000 1.259 41 L HN 0.708 nan 8.230 nan 0.000 0.418 42 Q N 4.931 124.635 119.800 -0.161 0.000 2.337 42 Q HA 0.616 4.953 4.340 -0.005 0.000 0.270 42 Q C -1.355 174.248 176.000 -0.661 0.000 1.043 42 Q CA -0.467 55.099 55.803 -0.395 0.000 0.794 42 Q CB 3.323 31.770 28.738 -0.486 0.000 1.281 42 Q HN 0.517 nan 8.270 nan 0.000 0.446 43 I N 1.698 121.774 120.570 -0.824 0.000 2.498 43 I HA 0.503 4.670 4.170 -0.005 0.000 0.290 43 I C -0.887 174.932 176.117 -0.497 0.000 1.032 43 I CA -0.739 60.217 61.300 -0.574 0.000 1.073 43 I CB 1.529 39.087 38.000 -0.736 0.000 1.251 43 I HN 0.405 nan 8.210 nan 0.000 0.426 44 W N 4.583 125.979 121.300 0.161 0.000 2.844 44 W HA 0.554 5.212 4.660 -0.004 0.000 0.340 44 W C -0.277 176.379 176.519 0.228 0.000 1.093 44 W CA -0.798 56.637 57.345 0.149 0.000 1.212 44 W CB 2.289 31.778 29.460 0.048 0.000 1.422 44 W HN 0.360 nan 8.180 nan 0.000 0.515 45 R N 1.197 121.906 120.500 0.349 0.000 2.514 45 R HA 0.492 4.830 4.340 -0.005 0.000 0.301 45 R C -0.847 175.487 176.300 0.057 0.000 0.962 45 R CA -0.504 55.646 56.100 0.083 0.000 0.882 45 R CB 1.647 31.914 30.300 -0.056 0.000 1.143 45 R HN 0.284 nan 8.270 nan 0.000 0.452 46 V N 4.642 124.567 119.914 0.019 0.000 2.450 46 V HA 0.051 4.168 4.120 -0.005 0.000 0.281 46 V C -0.111 175.968 176.094 -0.025 0.000 1.019 46 V CA 0.651 62.987 62.300 0.061 0.000 1.062 46 V CB 0.652 32.542 31.823 0.111 0.000 0.979 46 V HN 0.806 nan 8.190 nan 0.000 0.477 47 E N 5.024 125.225 120.200 0.001 0.000 2.325 47 E HA 0.350 4.698 4.350 -0.005 0.000 0.248 47 E C -0.604 175.970 176.600 -0.042 0.000 0.912 47 E CA -0.822 55.556 56.400 -0.037 0.000 0.782 47 E CB 1.188 30.888 29.700 0.001 0.000 1.264 47 E HN 0.583 nan 8.360 nan 0.000 0.417 48 K N 2.364 122.664 120.400 -0.168 0.000 3.689 48 K HA -0.240 4.077 4.320 -0.005 0.000 0.276 48 K C -0.625 175.930 176.600 -0.075 0.000 0.932 48 K CA 0.663 56.798 56.287 -0.253 0.000 0.758 48 K CB -1.566 30.883 32.500 -0.085 0.000 1.500 48 K HN 0.795 nan 8.250 nan 0.000 0.448 49 F N -3.095 116.877 119.950 0.036 0.000 2.884 49 F HA -0.292 4.232 4.527 -0.005 0.000 0.294 49 F C 0.557 176.513 175.800 0.260 0.000 0.723 49 F CA 1.029 59.078 58.000 0.081 0.000 1.294 49 F CB -0.884 38.119 39.000 0.006 0.000 1.551 49 F HN 0.455 nan 8.300 nan 0.000 0.363 50 D N 0.380 120.989 120.400 0.347 0.000 2.490 50 D HA 0.576 5.213 4.640 -0.005 0.000 0.232 50 D C -0.815 175.485 176.300 0.000 0.000 1.053 50 D CA -0.409 53.735 54.000 0.240 0.000 0.914 50 D CB 1.616 42.521 40.800 0.176 0.000 1.431 50 D HN 0.053 nan 8.370 nan 0.000 0.483 51 L N 2.399 123.408 121.223 -0.357 0.000 2.255 51 L HA 0.419 4.756 4.340 -0.005 0.000 0.289 51 L C -0.805 176.068 176.870 0.006 0.000 1.046 51 L CA -0.740 53.850 54.840 -0.417 0.000 0.816 51 L CB 1.211 42.691 42.059 -0.966 0.000 1.197 51 L HN 0.168 nan 8.230 nan 0.000 0.427 52 V N 5.895 125.906 119.914 0.162 0.000 2.409 52 V HA 0.358 4.476 4.120 -0.005 0.000 0.291 52 V C -2.028 174.273 176.094 0.344 0.000 1.020 52 V CA -1.890 60.553 62.300 0.237 0.000 0.848 52 V CB 1.650 33.560 31.823 0.146 0.000 0.990 52 V HN 0.588 nan 8.190 nan 0.000 0.430 53 P HA 0.066 nan 4.420 nan 0.000 0.265 53 P C -0.402 176.972 177.300 0.123 0.000 1.193 53 P CA 0.201 63.407 63.100 0.176 0.000 0.765 53 P CB 0.822 32.608 31.700 0.143 0.000 0.823 54 V N 6.258 126.227 119.914 0.092 0.000 2.498 54 V HA 0.177 4.294 4.120 -0.005 0.000 0.279 54 V C -1.843 174.354 176.094 0.171 0.000 1.048 54 V CA -1.746 60.647 62.300 0.155 0.000 0.967 54 V CB 0.484 32.390 31.823 0.139 0.000 0.988 54 V HN 0.521 nan 8.190 nan 0.000 0.473 55 P HA 0.029 nan 4.420 nan 0.000 0.261 55 P C 1.047 178.301 177.300 -0.077 0.000 1.173 55 P CA 0.426 63.530 63.100 0.006 0.000 0.760 55 P CB 0.374 32.077 31.700 0.004 0.000 0.783 56 T N 1.311 115.690 114.554 -0.291 0.000 2.803 56 T HA -0.152 4.196 4.350 -0.005 0.000 0.269 56 T C 1.462 175.871 174.700 -0.484 0.000 1.052 56 T CA 1.556 63.216 62.100 -0.732 0.000 1.136 56 T CB -0.631 67.886 68.868 -0.584 0.000 0.864 56 T HN 0.598 nan 8.240 nan 0.000 0.467 57 N N 1.596 120.154 118.700 -0.236 0.000 2.453 57 N HA -0.051 4.686 4.740 -0.005 0.000 0.183 57 N C 1.362 176.813 175.510 -0.099 0.000 1.041 57 N CA 0.698 53.659 53.050 -0.148 0.000 0.900 57 N CB -0.317 38.108 38.487 -0.103 0.000 0.961 57 N HN 0.394 nan 8.380 nan 0.000 0.443 58 L N -0.174 121.011 121.223 -0.063 0.000 2.667 58 L HA 0.247 4.584 4.340 -0.005 0.000 0.232 58 L C -0.166 176.679 176.870 -0.041 0.000 1.138 58 L CA -0.495 54.310 54.840 -0.059 0.000 0.921 58 L CB -0.218 41.809 42.059 -0.054 0.000 1.180 58 L HN -0.091 nan 8.230 nan 0.000 0.487 59 Y N 1.254 121.434 120.300 -0.200 0.000 2.632 59 Y HA 0.257 4.805 4.550 -0.004 0.000 0.329 59 Y C 1.498 177.273 175.900 -0.208 0.000 1.174 59 Y CA 0.648 58.630 58.100 -0.197 0.000 1.469 59 Y CB 0.317 38.732 38.460 -0.076 0.000 1.242 59 Y HN 0.261 nan 8.280 nan 0.000 0.540 60 G N 2.616 111.195 108.800 -0.368 0.000 2.213 60 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.226 60 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.226 60 G C -0.261 174.284 174.900 -0.592 0.000 0.992 60 G CA -0.123 44.637 45.100 -0.566 0.000 0.632 60 G HN 0.527 nan 8.290 nan 0.000 0.511 61 D N 0.795 120.825 120.400 -0.616 0.000 2.467 61 D HA 0.558 5.195 4.640 -0.005 0.000 0.220 61 D C -0.394 175.482 176.300 -0.705 0.000 1.103 61 D CA -0.117 53.579 54.000 -0.508 0.000 0.886 61 D CB 0.089 40.656 40.800 -0.389 0.000 1.025 61 D HN 0.157 nan 8.370 nan 0.000 0.514 62 F N 1.496 121.135 119.950 -0.519 0.000 2.410 62 F HA 0.345 4.870 4.527 -0.004 0.000 0.349 62 F C 0.682 176.388 175.800 -0.157 0.000 1.117 62 F CA -0.860 56.771 58.000 -0.615 0.000 1.104 62 F CB 0.815 39.099 39.000 -1.194 0.000 1.122 62 F HN 0.164 nan 8.300 nan 0.000 0.483 63 F N 2.075 122.237 119.950 0.352 0.000 2.506 63 F HA 0.064 4.588 4.527 -0.005 0.000 0.371 63 F C 1.765 177.873 175.800 0.513 0.000 1.078 63 F CA -0.276 57.953 58.000 0.382 0.000 1.195 63 F CB 1.046 40.251 39.000 0.343 0.000 1.099 63 F HN 0.589 nan 8.300 nan 0.000 0.548 64 T N -0.859 114.040 114.554 0.576 0.000 3.113 64 T HA -0.024 4.323 4.350 -0.005 0.000 0.263 64 T C 1.720 176.593 174.700 0.290 0.000 1.143 64 T CA 0.704 63.060 62.100 0.426 0.000 1.090 64 T CB -0.151 68.844 68.868 0.212 0.000 0.922 64 T HN 0.699 nan 8.240 nan 0.000 0.521 65 G N 0.197 109.173 108.800 0.293 0.000 3.141 65 G HA2 0.305 4.262 3.960 -0.005 0.000 0.218 65 G HA3 0.305 4.262 3.960 -0.005 0.000 0.218 65 G C -0.377 174.602 174.900 0.130 0.000 1.170 65 G CA -0.341 44.846 45.100 0.145 0.000 0.769 65 G HN 0.399 nan 8.290 nan 0.000 0.546 66 D N -0.845 119.717 120.400 0.271 0.000 2.566 66 D HA 0.707 5.344 4.640 -0.005 0.000 0.254 66 D C -0.540 175.931 176.300 0.286 0.000 1.090 66 D CA -0.274 53.837 54.000 0.185 0.000 1.034 66 D CB 2.034 42.893 40.800 0.097 0.000 1.434 66 D HN 0.085 nan 8.370 nan 0.000 0.509 67 A N 0.439 123.316 122.820 0.094 0.000 2.401 67 A HA 0.748 5.066 4.320 -0.005 0.000 0.310 67 A C -1.706 175.973 177.584 0.158 0.000 1.075 67 A CA -0.496 51.699 52.037 0.262 0.000 0.746 67 A CB 0.937 20.038 19.000 0.169 0.000 1.277 67 A HN 0.457 nan 8.150 nan 0.000 0.425 68 Y N -0.142 120.480 120.300 0.537 0.000 2.545 68 Y HA 0.574 5.121 4.550 -0.005 0.000 0.348 68 Y C -0.190 176.027 175.900 0.528 0.000 1.002 68 Y CA -0.919 57.504 58.100 0.538 0.000 1.039 68 Y CB 2.378 41.254 38.460 0.692 0.000 1.271 68 Y HN 0.430 nan 8.280 nan 0.000 0.467 69 V N 3.921 124.236 119.914 0.668 0.000 2.459 69 V HA 0.491 4.608 4.120 -0.005 0.000 0.295 69 V C -0.793 175.715 176.094 0.690 0.000 1.029 69 V CA -0.664 62.009 62.300 0.621 0.000 0.874 69 V CB 1.442 33.540 31.823 0.458 0.000 0.985 69 V HN 0.486 nan 8.190 nan 0.000 0.438 70 I N 5.653 126.613 120.570 0.650 0.000 2.418 70 I HA 0.469 4.636 4.170 -0.005 0.000 0.287 70 I C -0.707 175.732 176.117 0.536 0.000 1.008 70 I CA -0.357 61.278 61.300 0.557 0.000 1.104 70 I CB 1.765 40.186 38.000 0.702 0.000 1.264 70 I HN 0.443 nan 8.210 nan 0.000 0.438 71 L N 7.097 128.564 121.223 0.407 0.000 2.298 71 L HA 0.586 4.923 4.340 -0.005 0.000 0.284 71 L C -0.451 176.513 176.870 0.156 0.000 1.013 71 L CA -0.548 54.502 54.840 0.350 0.000 0.824 71 L CB 0.886 43.190 42.059 0.409 0.000 1.221 71 L HN 0.466 nan 8.230 nan 0.000 0.418 72 K N 3.027 123.502 120.400 0.124 0.000 2.263 72 K HA 0.545 4.862 4.320 -0.005 0.000 0.272 72 K C -0.963 175.675 176.600 0.064 0.000 1.033 72 K CA -0.094 56.122 56.287 -0.119 0.000 0.884 72 K CB 0.995 33.165 32.500 -0.550 0.000 1.107 72 K HN 0.676 nan 8.250 nan 0.000 0.460 73 T N 3.819 118.402 114.554 0.049 0.000 2.758 73 T HA 0.398 4.745 4.350 -0.005 0.000 0.285 73 T C -0.939 173.750 174.700 -0.019 0.000 0.981 73 T CA -0.655 61.500 62.100 0.091 0.000 0.965 73 T CB 1.014 69.990 68.868 0.180 0.000 0.927 73 T HN 0.280 nan 8.240 nan 0.000 0.448 74 V N 3.787 123.667 119.914 -0.056 0.000 2.495 74 V HA 0.369 4.486 4.120 -0.005 0.000 0.298 74 V C 0.077 176.123 176.094 -0.080 0.000 1.031 74 V CA -0.978 61.288 62.300 -0.057 0.000 0.871 74 V CB 1.780 33.586 31.823 -0.030 0.000 0.988 74 V HN 0.756 nan 8.190 nan 0.000 0.432 75 Q N 3.649 123.416 119.800 -0.056 0.000 2.281 75 Q HA 0.297 4.634 4.340 -0.005 0.000 0.267 75 Q C -0.971 175.001 176.000 -0.047 0.000 1.053 75 Q CA 0.154 55.925 55.803 -0.053 0.000 0.905 75 Q CB 0.680 29.398 28.738 -0.033 0.000 1.195 75 Q HN 0.540 nan 8.270 nan 0.000 0.398 76 L N 4.386 125.575 121.223 -0.056 0.000 2.375 76 L HA 0.340 4.677 4.340 -0.005 0.000 0.271 76 L C 1.228 178.082 176.870 -0.028 0.000 1.107 76 L CA 0.321 55.137 54.840 -0.040 0.000 0.806 76 L CB 1.033 43.063 42.059 -0.048 0.000 1.146 76 L HN 0.790 nan 8.230 nan 0.000 0.447 77 R N 0.974 121.463 120.500 -0.019 0.000 2.159 77 R HA -0.170 4.168 4.340 -0.005 0.000 0.237 77 R C 1.235 177.527 176.300 -0.013 0.000 1.131 77 R CA 1.621 57.713 56.100 -0.013 0.000 0.982 77 R CB -0.313 29.982 30.300 -0.008 0.000 0.868 77 R HN 0.799 nan 8.270 nan 0.000 0.453 78 N N -0.853 117.838 118.700 -0.015 0.000 2.521 78 N HA -0.024 4.713 4.740 -0.005 0.000 0.188 78 N C 0.962 176.463 175.510 -0.014 0.000 1.146 78 N CA 0.453 53.496 53.050 -0.012 0.000 0.893 78 N CB 0.498 38.978 38.487 -0.011 0.000 0.975 78 N HN 0.219 nan 8.380 nan 0.000 0.451 79 G N 0.251 109.040 108.800 -0.018 0.000 2.268 79 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.240 79 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.240 79 G C -0.135 174.749 174.900 -0.027 0.000 1.010 79 G CA 0.065 45.155 45.100 -0.017 0.000 0.618 79 G HN 0.510 nan 8.290 nan 0.000 0.516 80 N N 0.039 118.716 118.700 -0.037 0.000 2.381 80 N HA 0.624 5.361 4.740 -0.005 0.000 0.254 80 N C 0.083 175.528 175.510 -0.109 0.000 1.264 80 N CA -0.101 52.913 53.050 -0.059 0.000 0.942 80 N CB 0.741 39.196 38.487 -0.054 0.000 1.190 80 N HN 0.312 nan 8.380 nan 0.000 0.495 81 L N 0.794 121.902 121.223 -0.191 0.000 2.325 81 L HA 0.360 4.697 4.340 -0.005 0.000 0.278 81 L C 0.063 176.601 176.870 -0.553 0.000 1.023 81 L CA -0.609 54.017 54.840 -0.357 0.000 0.811 81 L CB 1.489 43.297 42.059 -0.417 0.000 1.249 81 L HN 0.470 nan 8.230 nan 0.000 0.431 82 Q N 2.201 121.744 119.800 -0.428 0.000 2.241 82 Q HA 0.401 4.738 4.340 -0.005 0.000 0.254 82 Q C -1.876 173.934 176.000 -0.317 0.000 0.917 82 Q CA -0.514 55.106 55.803 -0.305 0.000 0.919 82 Q CB 1.311 29.989 28.738 -0.100 0.000 1.237 82 Q HN 0.508 nan 8.270 nan 0.000 0.434 83 Y N 2.069 122.418 120.300 0.082 0.000 2.361 83 Y HA 0.325 4.873 4.550 -0.005 0.000 0.337 83 Y C -1.038 174.947 175.900 0.143 0.000 0.965 83 Y CA -1.032 57.129 58.100 0.103 0.000 1.091 83 Y CB 2.037 40.550 38.460 0.089 0.000 1.182 83 Y HN 0.620 nan 8.280 nan 0.000 0.450 84 D N 3.736 124.354 120.400 0.362 0.000 2.492 84 D HA 0.464 5.101 4.640 -0.005 0.000 0.248 84 D C -1.157 175.368 176.300 0.374 0.000 1.101 84 D CA -0.324 53.900 54.000 0.373 0.000 0.840 84 D CB 1.707 42.798 40.800 0.485 0.000 1.209 84 D HN 0.348 nan 8.370 nan 0.000 0.524 85 L N 3.521 124.900 121.223 0.260 0.000 2.272 85 L HA 0.402 4.739 4.340 -0.005 0.000 0.289 85 L C -0.368 176.650 176.870 0.245 0.000 1.032 85 L CA -0.648 54.364 54.840 0.286 0.000 0.810 85 L CB 0.819 42.994 42.059 0.194 0.000 1.205 85 L HN 0.392 nan 8.230 nan 0.000 0.422 86 H N 3.817 123.184 119.070 0.495 0.000 2.505 86 H HA 0.278 4.831 4.556 -0.004 0.000 0.338 86 H C -1.223 174.357 175.328 0.421 0.000 1.057 86 H CA -0.581 55.711 56.048 0.406 0.000 1.202 86 H CB 1.683 31.671 29.762 0.378 0.000 1.466 86 H HN 0.499 nan 8.280 nan 0.000 0.499 87 Y N 0.309 120.772 120.300 0.272 0.000 2.342 87 Y HA 0.279 4.827 4.550 -0.005 0.000 0.338 87 Y C -0.737 175.274 175.900 0.185 0.000 0.965 87 Y CA -1.408 56.847 58.100 0.259 0.000 1.159 87 Y CB 0.771 39.346 38.460 0.192 0.000 1.157 87 Y HN 0.520 nan 8.280 nan 0.000 0.486 88 W N 7.220 128.584 121.300 0.107 0.000 2.361 88 W HA 0.647 5.305 4.660 -0.004 0.000 0.309 88 W C -1.759 174.803 176.519 0.071 0.000 1.122 88 W CA -1.131 56.158 57.345 -0.093 0.000 1.208 88 W CB 1.045 30.376 29.460 -0.215 0.000 1.246 88 W HN 0.589 nan 8.180 nan 0.000 0.490 89 L N 7.561 128.389 121.223 -0.657 0.000 2.298 89 L HA 0.519 4.856 4.340 -0.005 0.000 0.284 89 L C 0.904 177.189 176.870 -0.974 0.000 1.013 89 L CA -1.042 53.490 54.840 -0.513 0.000 0.824 89 L CB 0.954 42.841 42.059 -0.287 0.000 1.221 89 L HN 0.615 nan 8.230 nan 0.000 0.418 90 G N 0.872 109.283 108.800 -0.648 0.000 2.483 90 G HA2 -0.022 3.935 3.960 -0.005 0.000 0.248 90 G HA3 -0.022 3.935 3.960 -0.005 0.000 0.248 90 G C 0.713 175.455 174.900 -0.262 0.000 1.248 90 G CA -0.296 44.511 45.100 -0.489 0.000 0.838 90 G HN 0.764 nan 8.290 nan 0.000 0.566 91 N N 0.719 119.289 118.700 -0.217 0.000 2.192 91 N HA -0.146 4.591 4.740 -0.005 0.000 0.188 91 N C 1.606 177.086 175.510 -0.050 0.000 1.013 91 N CA 1.798 54.779 53.050 -0.116 0.000 0.863 91 N CB 0.143 38.584 38.487 -0.077 0.000 0.990 91 N HN 0.598 nan 8.380 nan 0.000 0.430 92 E N -0.786 119.406 120.200 -0.013 0.000 2.548 92 E HA 0.168 4.515 4.350 -0.005 0.000 0.206 92 E C -0.048 176.560 176.600 0.014 0.000 1.005 92 E CA -0.276 56.131 56.400 0.011 0.000 0.951 92 E CB -0.035 29.685 29.700 0.033 0.000 1.035 92 E HN 0.474 nan 8.360 nan 0.000 0.470 93 C N 0.899 120.204 119.300 0.007 0.000 2.676 93 C HA 0.514 4.972 4.460 -0.005 0.000 0.416 93 C C 1.114 176.100 174.990 -0.007 0.000 1.299 93 C CA -1.190 57.833 59.018 0.007 0.000 2.048 93 C CB 0.160 27.910 27.740 0.017 0.000 2.713 93 C HN 0.351 nan 8.230 nan 0.000 0.624 94 S N 1.885 117.572 115.700 -0.022 0.000 2.632 94 S HA 0.196 4.664 4.470 -0.005 0.000 0.267 94 S C 0.809 175.402 174.600 -0.012 0.000 1.276 94 S CA -0.055 58.142 58.200 -0.006 0.000 0.998 94 S CB 0.993 64.184 63.200 -0.016 0.000 0.953 94 S HN 0.988 nan 8.310 nan 0.000 0.547 95 Q N 0.863 120.705 119.800 0.069 0.000 2.124 95 Q HA -0.222 4.115 4.340 -0.005 0.000 0.202 95 Q C 1.538 177.539 176.000 0.001 0.000 0.977 95 Q CA 2.056 57.921 55.803 0.103 0.000 0.850 95 Q CB -0.363 28.522 28.738 0.245 0.000 0.901 95 Q HN 0.920 nan 8.270 nan 0.000 0.429 96 D N -0.336 119.907 120.400 -0.262 0.000 2.178 96 D HA -0.216 4.421 4.640 -0.005 0.000 0.201 96 D C 1.169 177.268 176.300 -0.336 0.000 0.980 96 D CA 1.283 54.932 54.000 -0.584 0.000 0.842 96 D CB -0.188 39.737 40.800 -1.459 0.000 0.948 96 D HN 0.503 nan 8.370 nan 0.000 0.472 97 E N 0.750 120.798 120.200 -0.253 0.000 2.051 97 E HA -0.098 4.249 4.350 -0.005 0.000 0.189 97 E C 2.482 179.065 176.600 -0.030 0.000 0.979 97 E CA 1.248 57.563 56.400 -0.142 0.000 0.803 97 E CB 0.022 29.652 29.700 -0.116 0.000 0.761 97 E HN 0.383 nan 8.360 nan 0.000 0.451 98 S N 0.736 116.430 115.700 -0.010 0.000 2.382 98 S HA -0.097 4.370 4.470 -0.005 0.000 0.228 98 S C 2.236 176.853 174.600 0.028 0.000 1.027 98 S CA 0.992 59.218 58.200 0.043 0.000 0.991 98 S CB -0.832 62.388 63.200 0.033 0.000 0.823 98 S HN 0.312 nan 8.310 nan 0.000 0.469 99 G N 1.797 110.593 108.800 -0.008 0.000 2.446 99 G HA2 0.013 3.970 3.960 -0.005 0.000 0.217 99 G HA3 0.013 3.970 3.960 -0.005 0.000 0.217 99 G C 1.703 176.544 174.900 -0.098 0.000 1.168 99 G CA 0.980 46.062 45.100 -0.030 0.000 0.771 99 G HN 0.785 nan 8.290 nan 0.000 0.551 100 A N 1.120 123.875 122.820 -0.109 0.000 1.902 100 A HA 0.270 4.587 4.320 -0.005 0.000 0.217 100 A C 2.822 180.301 177.584 -0.176 0.000 1.181 100 A CA 2.275 54.166 52.037 -0.243 0.000 0.623 100 A CB -0.794 18.130 19.000 -0.128 0.000 0.818 100 A HN 0.817 nan 8.150 nan 0.000 0.443 101 A N -0.101 122.749 122.820 0.051 0.000 1.902 101 A HA 0.141 4.458 4.320 -0.005 0.000 0.217 101 A C 2.508 180.038 177.584 -0.090 0.000 1.181 101 A CA 2.152 54.291 52.037 0.171 0.000 0.623 101 A CB -1.014 18.145 19.000 0.265 0.000 0.818 101 A HN 1.047 nan 8.150 nan 0.000 0.443 102 A N -0.043 122.604 122.820 -0.288 0.000 1.877 102 A HA -0.074 4.243 4.320 -0.005 0.000 0.216 102 A C 2.130 179.486 177.584 -0.380 0.000 1.186 102 A CA 1.570 53.231 52.037 -0.627 0.000 0.620 102 A CB -0.603 18.169 19.000 -0.380 0.000 0.822 102 A HN 0.507 nan 8.150 nan 0.000 0.443 103 I N -1.821 118.588 120.570 -0.268 0.000 2.202 103 I HA -0.217 3.951 4.170 -0.005 0.000 0.242 103 I C 2.307 178.334 176.117 -0.148 0.000 1.091 103 I CA 1.270 62.429 61.300 -0.234 0.000 1.368 103 I CB -0.509 37.313 38.000 -0.297 0.000 1.058 103 I HN 0.330 nan 8.210 nan 0.000 0.410 104 F N 1.044 120.949 119.950 -0.075 0.000 2.120 104 F HA -0.282 4.243 4.527 -0.004 0.000 0.300 104 F C 2.746 178.491 175.800 -0.092 0.000 1.095 104 F CA 1.558 59.531 58.000 -0.044 0.000 1.249 104 F CB -0.749 38.218 39.000 -0.054 0.000 0.995 104 F HN 0.043 nan 8.300 nan 0.000 0.480 105 T N -0.195 114.387 114.554 0.046 0.000 2.684 105 T HA -0.175 4.173 4.350 -0.005 0.000 0.267 105 T C 2.100 176.776 174.700 -0.039 0.000 1.036 105 T CA 1.450 63.532 62.100 -0.030 0.000 1.148 105 T CB -0.576 68.201 68.868 -0.151 0.000 0.863 105 T HN 0.024 nan 8.240 nan 0.000 0.436 106 V N 1.581 121.459 119.914 -0.061 0.000 2.295 106 V HA -0.234 3.883 4.120 -0.005 0.000 0.246 106 V C 2.620 178.731 176.094 0.029 0.000 1.049 106 V CA 1.740 64.023 62.300 -0.029 0.000 1.024 106 V CB -0.718 31.075 31.823 -0.050 0.000 0.648 106 V HN 0.531 nan 8.190 nan 0.000 0.447 107 Q N -0.931 118.920 119.800 0.085 0.000 2.084 107 Q HA -0.179 4.159 4.340 -0.005 0.000 0.202 107 Q C 2.303 178.444 176.000 0.235 0.000 0.978 107 Q CA 1.222 57.154 55.803 0.214 0.000 0.844 107 Q CB -0.268 28.670 28.738 0.333 0.000 0.898 107 Q HN 0.378 nan 8.270 nan 0.000 0.426 108 L N 1.441 122.640 121.223 -0.039 0.000 2.017 108 L HA -0.191 4.147 4.340 -0.005 0.000 0.208 108 L C 1.993 178.786 176.870 -0.128 0.000 1.073 108 L CA 1.843 56.437 54.840 -0.410 0.000 0.745 108 L CB -1.049 40.697 42.059 -0.521 0.000 0.894 108 L HN 0.235 nan 8.230 nan 0.000 0.432 109 D N -0.320 120.045 120.400 -0.058 0.000 2.092 109 D HA -0.208 4.429 4.640 -0.005 0.000 0.193 109 D C 1.667 177.978 176.300 0.018 0.000 0.994 109 D CA 1.362 55.350 54.000 -0.020 0.000 0.828 109 D CB 0.112 40.911 40.800 -0.002 0.000 0.963 109 D HN 0.306 nan 8.370 nan 0.000 0.450 110 D N -0.814 119.620 120.400 0.056 0.000 2.104 110 D HA -0.205 4.432 4.640 -0.005 0.000 0.194 110 D C 1.947 178.306 176.300 0.098 0.000 0.994 110 D CA 0.790 54.835 54.000 0.074 0.000 0.830 110 D CB -0.786 40.069 40.800 0.091 0.000 0.959 110 D HN 0.395 nan 8.370 nan 0.000 0.452 111 Y N 1.139 121.463 120.300 0.040 0.000 2.207 111 Y HA -0.110 4.437 4.550 -0.005 0.000 0.287 111 Y C 1.602 177.492 175.900 -0.016 0.000 1.156 111 Y CA 1.187 59.321 58.100 0.057 0.000 1.182 111 Y CB -0.206 38.345 38.460 0.151 0.000 0.979 111 Y HN -0.086 nan 8.280 nan 0.000 0.521 112 L N 1.436 122.607 121.223 -0.086 0.000 2.715 112 L HA 0.096 4.434 4.340 -0.005 0.000 0.238 112 L C -0.064 176.771 176.870 -0.060 0.000 1.212 112 L CA 0.412 55.146 54.840 -0.178 0.000 1.017 112 L CB -1.070 40.798 42.059 -0.317 0.000 1.269 112 L HN 0.359 nan 8.230 nan 0.000 0.452 113 N N -0.147 118.516 118.700 -0.060 0.000 2.741 113 N HA -0.225 4.512 4.740 -0.005 0.000 0.250 113 N C 1.053 176.574 175.510 0.019 0.000 1.115 113 N CA 0.505 53.546 53.050 -0.016 0.000 0.724 113 N CB -1.234 37.247 38.487 -0.009 0.000 1.090 113 N HN 0.601 nan 8.380 nan 0.000 0.558 114 G N -0.622 108.192 108.800 0.022 0.000 2.168 114 G HA2 -0.420 3.538 3.960 -0.005 0.000 0.263 114 G HA3 -0.420 3.538 3.960 -0.005 0.000 0.263 114 G C 0.879 175.812 174.900 0.056 0.000 0.977 114 G CA 0.725 45.844 45.100 0.032 0.000 0.659 114 G HN 0.552 nan 8.290 nan 0.000 0.533 115 R N 0.210 120.766 120.500 0.094 0.000 2.275 115 R HA 0.426 4.764 4.340 -0.005 0.000 0.199 115 R C 1.590 178.007 176.300 0.195 0.000 0.989 115 R CA 0.679 56.868 56.100 0.149 0.000 1.016 115 R CB 0.184 30.608 30.300 0.205 0.000 0.918 115 R HN 0.597 nan 8.270 nan 0.000 0.473 116 A N 1.346 124.268 122.820 0.170 0.000 2.371 116 A HA 0.364 4.681 4.320 -0.005 0.000 0.257 116 A C 0.124 177.761 177.584 0.088 0.000 1.089 116 A CA -0.356 51.785 52.037 0.174 0.000 0.794 116 A CB 0.771 19.835 19.000 0.106 0.000 1.029 116 A HN -0.012 nan 8.150 nan 0.000 0.488 117 V N 3.149 123.111 119.914 0.080 0.000 2.407 117 V HA 0.230 4.347 4.120 -0.005 0.000 0.278 117 V C 0.154 176.111 176.094 -0.229 0.000 1.037 117 V CA -0.347 61.917 62.300 -0.060 0.000 0.900 117 V CB 0.986 32.801 31.823 -0.013 0.000 0.983 117 V HN 0.972 nan 8.190 nan 0.000 0.459 118 Q N 4.246 123.878 119.800 -0.280 0.000 2.243 118 Q HA 0.502 4.839 4.340 -0.005 0.000 0.252 118 Q C -0.962 174.769 176.000 -0.448 0.000 0.909 118 Q CA -0.448 55.240 55.803 -0.192 0.000 0.922 118 Q CB 1.412 30.157 28.738 0.011 0.000 1.215 118 Q HN 0.715 nan 8.270 nan 0.000 0.427 119 H N 1.535 120.594 119.070 -0.018 0.000 2.689 119 H HA 0.281 4.834 4.556 -0.004 0.000 0.346 119 H C -0.934 174.209 175.328 -0.307 0.000 1.037 119 H CA -0.646 55.330 56.048 -0.121 0.000 1.234 119 H CB 1.707 31.338 29.762 -0.217 0.000 1.572 119 H HN 0.453 nan 8.280 nan 0.000 0.524 120 R N 2.483 122.767 120.500 -0.360 0.000 2.234 120 R HA 0.115 4.452 4.340 -0.005 0.000 0.324 120 R C -0.689 175.335 176.300 -0.460 0.000 1.054 120 R CA -0.328 55.259 56.100 -0.856 0.000 0.912 120 R CB 0.535 30.499 30.300 -0.559 0.000 1.030 120 R HN 0.557 nan 8.270 nan 0.000 0.455 121 E N 4.429 124.319 120.200 -0.517 0.000 2.155 121 E HA 0.197 4.545 4.350 -0.005 0.000 0.264 121 E C -0.898 175.400 176.600 -0.504 0.000 0.886 121 E CA -0.663 55.489 56.400 -0.414 0.000 0.752 121 E CB 2.145 31.486 29.700 -0.597 0.000 1.133 121 E HN 0.288 nan 8.360 nan 0.000 0.414 122 V N 2.793 122.495 119.914 -0.354 0.000 2.472 122 V HA 0.128 4.245 4.120 -0.005 0.000 0.290 122 V C 0.654 176.557 176.094 -0.318 0.000 1.037 122 V CA -0.774 61.295 62.300 -0.385 0.000 0.908 122 V CB 1.614 33.336 31.823 -0.169 0.000 0.985 122 V HN 0.629 nan 8.190 nan 0.000 0.454 123 Q N 2.623 122.056 119.800 -0.612 0.000 2.308 123 Q HA 0.135 4.472 4.340 -0.005 0.000 0.313 123 Q C 1.231 177.176 176.000 -0.093 0.000 1.075 123 Q CA 1.331 56.917 55.803 -0.361 0.000 0.995 123 Q CB 0.085 28.479 28.738 -0.574 0.000 1.107 123 Q HN 1.249 nan 8.270 nan 0.000 0.380 124 G N 3.584 112.387 108.800 0.005 0.000 2.179 124 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.260 124 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.260 124 G C 0.084 174.560 174.900 -0.708 0.000 0.977 124 G CA 0.276 45.194 45.100 -0.303 0.000 0.641 124 G HN 0.663 nan 8.290 nan 0.000 0.533 125 F N 1.065 121.032 119.950 0.028 0.000 2.811 125 F HA 0.400 4.925 4.527 -0.004 0.000 0.342 125 F C 0.531 176.328 175.800 -0.004 0.000 1.203 125 F CA -0.725 57.273 58.000 -0.003 0.000 1.173 125 F CB 0.636 39.606 39.000 -0.050 0.000 1.094 125 F HN 0.023 nan 8.300 nan 0.000 0.510 126 E N 0.980 121.270 120.200 0.150 0.000 2.383 126 E HA 0.248 4.596 4.350 -0.005 0.000 0.264 126 E C 0.525 177.200 176.600 0.125 0.000 1.050 126 E CA -0.202 56.280 56.400 0.137 0.000 0.896 126 E CB 0.524 30.404 29.700 0.300 0.000 0.982 126 E HN 0.219 nan 8.360 nan 0.000 0.424 127 S N 1.273 117.032 115.700 0.098 0.000 2.579 127 S HA 0.246 4.713 4.470 -0.005 0.000 0.275 127 S C 1.185 175.816 174.600 0.052 0.000 1.345 127 S CA -0.279 57.964 58.200 0.072 0.000 1.031 127 S CB 1.382 64.615 63.200 0.054 0.000 0.892 127 S HN 0.616 nan 8.310 nan 0.000 0.529 128 A N 1.800 124.631 122.820 0.018 0.000 1.917 128 A HA -0.094 4.223 4.320 -0.005 0.000 0.219 128 A C 2.399 179.932 177.584 -0.085 0.000 1.182 128 A CA 2.359 54.387 52.037 -0.015 0.000 0.633 128 A CB -1.869 17.128 19.000 -0.006 0.000 0.819 128 A HN 1.044 nan 8.150 nan 0.000 0.448 129 T N -2.055 112.431 114.554 -0.113 0.000 2.746 129 T HA -0.173 4.175 4.350 -0.005 0.000 0.267 129 T C 1.625 175.908 174.700 -0.696 0.000 1.039 129 T CA 1.785 63.733 62.100 -0.252 0.000 1.142 129 T CB -0.424 68.369 68.868 -0.126 0.000 0.866 129 T HN 0.404 nan 8.240 nan 0.000 0.444 130 F N 1.431 120.934 119.950 -0.744 0.000 2.102 130 F HA 0.090 4.615 4.527 -0.004 0.000 0.298 130 F C 1.960 177.474 175.800 -0.478 0.000 1.105 130 F CA 1.313 58.743 58.000 -0.949 0.000 1.239 130 F CB -0.428 38.292 39.000 -0.466 0.000 0.991 130 F HN 0.155 nan 8.300 nan 0.000 0.474 131 L N -0.297 120.837 121.223 -0.147 0.000 2.131 131 L HA -0.140 4.198 4.340 -0.005 0.000 0.210 131 L C 2.693 179.517 176.870 -0.076 0.000 1.092 131 L CA 1.212 56.029 54.840 -0.037 0.000 0.759 131 L CB -1.517 40.554 42.059 0.020 0.000 0.903 131 L HN 0.318 nan 8.230 nan 0.000 0.435 132 G N -1.242 107.441 108.800 -0.194 0.000 2.498 132 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.219 132 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.219 132 G C 1.167 176.004 174.900 -0.104 0.000 1.119 132 G CA 0.163 45.185 45.100 -0.130 0.000 0.766 132 G HN 0.280 nan 8.290 nan 0.000 0.552 133 Y N -0.204 119.873 120.300 -0.372 0.000 2.509 133 Y HA 0.222 4.770 4.550 -0.005 0.000 0.293 133 Y C 0.417 175.858 175.900 -0.765 0.000 1.133 133 Y CA -0.992 56.711 58.100 -0.663 0.000 1.283 133 Y CB -0.399 37.406 38.460 -1.092 0.000 1.001 133 Y HN 0.130 nan 8.280 nan 0.000 0.555 134 F N -0.209 119.695 119.950 -0.076 0.000 2.311 134 F HA 0.368 4.892 4.527 -0.005 0.000 0.371 134 F C 1.126 176.879 175.800 -0.077 0.000 1.083 134 F CA -1.028 56.917 58.000 -0.092 0.000 1.113 134 F CB 1.128 40.041 39.000 -0.145 0.000 1.349 134 F HN -0.390 nan 8.300 nan 0.000 0.470 135 K N 0.438 120.866 120.400 0.048 0.000 2.147 135 K HA -0.077 4.241 4.320 -0.005 0.000 0.205 135 K C 1.682 178.290 176.600 0.013 0.000 1.049 135 K CA 1.050 57.344 56.287 0.013 0.000 0.936 135 K CB -0.110 32.383 32.500 -0.011 0.000 0.722 135 K HN 0.405 nan 8.250 nan 0.000 0.446 136 S N -0.569 115.144 115.700 0.022 0.000 2.558 136 S HA 0.239 4.707 4.470 -0.005 0.000 0.217 136 S C 0.297 174.885 174.600 -0.020 0.000 0.975 136 S CA 0.367 58.563 58.200 -0.006 0.000 0.912 136 S CB 0.236 63.427 63.200 -0.016 0.000 0.776 136 S HN 0.479 nan 8.310 nan 0.000 0.526 137 G N 1.727 110.530 108.800 0.004 0.000 3.055 137 G HA2 -0.073 3.885 3.960 -0.005 0.000 0.686 137 G HA3 -0.073 3.885 3.960 -0.005 0.000 0.686 137 G C -0.887 173.942 174.900 -0.119 0.000 1.087 137 G CA -0.956 44.118 45.100 -0.044 0.000 0.779 137 G HN 0.296 nan 8.290 nan 0.000 0.599 138 L N 1.665 122.767 121.223 -0.203 0.000 2.453 138 L HA 0.753 5.090 4.340 -0.005 0.000 0.272 138 L C 0.471 177.109 176.870 -0.388 0.000 1.182 138 L CA -0.098 54.497 54.840 -0.409 0.000 0.858 138 L CB 0.726 42.488 42.059 -0.496 0.000 1.120 138 L HN 1.079 nan 8.230 nan 0.000 0.474 139 K N 3.930 124.112 120.400 -0.362 0.000 2.395 139 K HA 0.562 4.879 4.320 -0.005 0.000 0.247 139 K C -1.749 174.730 176.600 -0.201 0.000 0.973 139 K CA -0.470 55.600 56.287 -0.362 0.000 0.828 139 K CB 0.945 33.306 32.500 -0.233 0.000 1.272 139 K HN 0.478 nan 8.250 nan 0.000 0.439 140 Y N 0.486 120.752 120.300 -0.057 0.000 2.487 140 Y HA 0.506 5.053 4.550 -0.004 0.000 0.337 140 Y C -0.203 175.689 175.900 -0.013 0.000 1.076 140 Y CA -1.244 56.857 58.100 0.002 0.000 1.115 140 Y CB 2.418 40.937 38.460 0.098 0.000 1.235 140 Y HN 0.627 nan 8.280 nan 0.000 0.468 141 K N 1.163 121.672 120.400 0.181 0.000 2.469 141 K HA 0.505 4.822 4.320 -0.005 0.000 0.254 141 K C -1.442 175.318 176.600 0.267 0.000 0.939 141 K CA -1.336 55.024 56.287 0.123 0.000 0.812 141 K CB 2.113 34.574 32.500 -0.066 0.000 1.301 141 K HN 0.306 nan 8.250 nan 0.000 0.433 142 K N 1.025 121.578 120.400 0.256 0.000 2.258 142 K HA 0.430 4.748 4.320 -0.005 0.000 0.264 142 K C 0.643 177.469 176.600 0.378 0.000 1.007 142 K CA 0.801 57.249 56.287 0.268 0.000 0.941 142 K CB 0.833 33.434 32.500 0.169 0.000 0.966 142 K HN 0.999 nan 8.250 nan 0.000 0.480 143 G N -0.625 108.328 108.800 0.254 0.000 2.526 143 G HA2 0.260 4.217 3.960 -0.005 0.000 0.250 143 G HA3 0.260 4.217 3.960 -0.005 0.000 0.250 143 G C -0.210 174.601 174.900 -0.148 0.000 1.289 143 G CA -0.151 44.983 45.100 0.057 0.000 0.947 143 G HN 1.014 nan 8.290 nan 0.000 0.517 144 G N -2.696 105.757 108.800 -0.578 0.000 2.356 144 G HA2 0.581 4.539 3.960 -0.005 0.000 0.288 144 G HA3 0.581 4.539 3.960 -0.005 0.000 0.288 144 G C -0.451 174.196 174.900 -0.421 0.000 1.302 144 G CA 0.617 45.301 45.100 -0.693 0.000 0.887 144 G HN 2.165 nan 8.290 nan 0.000 0.521 145 V N 0.623 120.370 119.914 -0.278 0.000 2.881 145 V HA 0.654 4.771 4.120 -0.005 0.000 0.303 145 V C 1.185 177.198 176.094 -0.135 0.000 1.070 145 V CA 0.588 62.782 62.300 -0.175 0.000 1.074 145 V CB 0.946 32.694 31.823 -0.124 0.000 1.012 145 V HN 2.216 nan 8.190 nan 0.000 0.482 146 A N 4.603 127.359 122.820 -0.107 0.000 2.425 146 A HA 0.447 4.764 4.320 -0.005 0.000 0.242 146 A C 0.656 178.174 177.584 -0.109 0.000 1.077 146 A CA 0.594 52.580 52.037 -0.086 0.000 0.781 146 A CB 0.213 19.180 19.000 -0.056 0.000 1.020 146 A HN 1.347 nan 8.150 nan 0.000 0.494 147 S N 0.343 115.985 115.700 -0.097 0.000 2.563 147 S HA 0.269 4.736 4.470 -0.005 0.000 0.284 147 S C 1.445 175.939 174.600 -0.178 0.000 1.331 147 S CA 0.178 58.288 58.200 -0.151 0.000 1.047 147 S CB 0.471 63.642 63.200 -0.048 0.000 0.859 147 S HN 1.209 nan 8.310 nan 0.000 0.514 148 G N 3.622 112.175 108.800 -0.411 0.000 2.712 148 G HA2 0.114 4.071 3.960 -0.005 0.000 0.212 148 G HA3 0.114 4.071 3.960 -0.005 0.000 0.212 148 G C 0.313 175.232 174.900 0.031 0.000 1.142 148 G CA -0.376 44.490 45.100 -0.389 0.000 0.789 148 G HN 0.675 nan 8.290 nan 0.000 0.535 149 F N 1.002 120.975 119.950 0.038 0.000 2.518 149 F HA 0.221 4.745 4.527 -0.004 0.000 0.359 149 F C 0.937 176.818 175.800 0.135 0.000 1.118 149 F CA -0.402 57.701 58.000 0.171 0.000 1.287 149 F CB 0.913 39.991 39.000 0.129 0.000 1.132 149 F HN -0.185 nan 8.300 nan 0.000 0.587 150 K N 2.311 122.931 120.400 0.367 0.000 2.227 150 K HA 0.138 4.455 4.320 -0.005 0.000 0.280 150 K C -0.807 175.883 176.600 0.150 0.000 1.041 150 K CA -0.617 55.794 56.287 0.207 0.000 0.905 150 K CB 0.798 33.382 32.500 0.141 0.000 1.068 150 K HN 0.485 nan 8.250 nan 0.000 0.470 151 H N 2.341 121.441 119.070 0.049 0.000 2.646 151 H HA 0.257 4.810 4.556 -0.004 0.000 0.325 151 H C -0.380 174.939 175.328 -0.014 0.000 1.075 151 H CA -0.381 55.667 56.048 0.000 0.000 1.421 151 H CB 0.457 30.227 29.762 0.013 0.000 1.461 151 H HN 0.327 nan 8.280 nan 0.000 0.525 152 V N 0.000 119.645 119.914 -0.448 0.000 2.409 152 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 152 V CA 0.000 62.132 62.300 -0.280 0.000 1.235 152 V CB 0.000 31.719 31.823 -0.173 0.000 1.184 152 V HN 0.000 nan 8.190 nan 0.000 0.556