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 1ff3_1_C DATA FIRST_RESID 8 DATA SEQUENCE LVSPADALPG RNTPMPVATL HAVNGHSMTN VPDGMEIAIF AMGXFWGVER DATA SEQUENCE LFWQLPGVYS TAAGYTGGYT PNPTYREVCS GDTGHAEAVR IVYDPSVISY DATA SEQUENCE EQLLQVFWEN HDPAQGMRQG NDHGTQYRSA IYPLTPEQDA AARASLERFQ DATA SEQUENCE AAMLAADDDR HITTEIANAT PFYYAEDDHQ QYLHK 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.912 176.870 0.069 0.000 1.165 8 L CA 0.000 54.868 54.840 0.047 0.000 0.813 8 L CB 0.000 42.097 42.059 0.064 0.000 0.961 9 V N 3.654 123.606 119.914 0.064 0.000 2.901 9 V HA 0.370 4.490 4.120 -0.001 0.000 0.307 9 V C 0.648 176.815 176.094 0.121 0.000 1.084 9 V CA 0.791 63.133 62.300 0.069 0.000 1.184 9 V CB 1.307 33.160 31.823 0.051 0.000 0.941 9 V HN 1.108 nan 8.190 nan 0.000 0.493 10 S N 5.558 121.278 115.700 0.034 0.000 2.580 10 S HA 0.388 4.858 4.470 -0.001 0.000 0.274 10 S C -1.734 172.754 174.600 -0.187 0.000 1.329 10 S CA -0.765 57.408 58.200 -0.046 0.000 1.036 10 S CB 1.066 64.232 63.200 -0.057 0.000 0.919 10 S HN 0.695 nan 8.310 nan 0.000 0.515 11 P HA -0.087 nan 4.420 nan 0.000 0.217 11 P C 1.420 178.527 177.300 -0.320 0.000 1.148 11 P CA 1.822 64.463 63.100 -0.766 0.000 0.828 11 P CB -0.141 31.076 31.700 -0.805 0.000 0.783 12 A N -0.585 122.113 122.820 -0.203 0.000 1.968 12 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 12 A C 1.738 179.274 177.584 -0.081 0.000 1.169 12 A CA 1.643 53.609 52.037 -0.118 0.000 0.638 12 A CB -0.914 18.033 19.000 -0.088 0.000 0.812 12 A HN 0.079 nan 8.150 nan 0.000 0.446 13 D N -0.151 120.207 120.400 -0.071 0.000 2.350 13 D HA 0.303 4.943 4.640 -0.001 0.000 0.213 13 D C 0.850 177.133 176.300 -0.027 0.000 1.031 13 D CA 0.668 54.644 54.000 -0.040 0.000 0.861 13 D CB -0.078 40.705 40.800 -0.028 0.000 0.926 13 D HN 0.406 nan 8.370 nan 0.000 0.520 14 A N 0.797 123.602 122.820 -0.025 0.000 2.483 14 A HA 0.213 4.532 4.320 -0.001 0.000 0.238 14 A C 0.497 178.076 177.584 -0.007 0.000 1.070 14 A CA -0.274 51.772 52.037 0.016 0.000 0.770 14 A CB 0.137 19.200 19.000 0.105 0.000 1.008 14 A HN 0.196 nan 8.150 nan 0.000 0.497 15 L N 3.474 124.687 121.223 -0.016 0.000 2.514 15 L HA 0.061 4.400 4.340 -0.001 0.000 0.280 15 L C -0.678 176.179 176.870 -0.022 0.000 1.223 15 L CA -1.006 53.818 54.840 -0.028 0.000 0.864 15 L CB 0.433 42.465 42.059 -0.044 0.000 1.118 15 L HN 0.674 nan 8.230 nan 0.000 0.494 16 P HA -0.123 nan 4.420 nan 0.000 0.218 16 P C 0.835 178.121 177.300 -0.024 0.000 1.148 16 P CA 1.417 64.505 63.100 -0.019 0.000 0.822 16 P CB 0.210 31.899 31.700 -0.019 0.000 0.784 17 G N 1.161 109.938 108.800 -0.039 0.000 2.598 17 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.244 17 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.244 17 G C -0.418 174.451 174.900 -0.050 0.000 1.302 17 G CA 0.245 45.307 45.100 -0.062 0.000 0.903 17 G HN 0.761 nan 8.290 nan 0.000 0.575 18 R N -2.125 118.336 120.500 -0.063 0.000 2.752 18 R HA 0.568 4.907 4.340 -0.001 0.000 0.277 18 R C 0.056 176.339 176.300 -0.029 0.000 1.024 18 R CA -0.329 55.750 56.100 -0.035 0.000 0.866 18 R CB 0.137 30.420 30.300 -0.028 0.000 1.278 18 R HN 0.429 nan 8.270 nan 0.000 0.473 19 N N -0.766 117.934 118.700 -0.000 0.000 2.325 19 N HA 0.047 4.787 4.740 -0.001 0.000 0.182 19 N C -0.693 174.834 175.510 0.029 0.000 1.088 19 N CA 0.366 53.429 53.050 0.023 0.000 0.879 19 N CB 0.771 39.275 38.487 0.029 0.000 0.983 19 N HN 0.474 nan 8.380 nan 0.000 0.471 20 T N 4.004 118.567 114.554 0.016 0.000 2.765 20 T HA 0.083 4.433 4.350 -0.001 0.000 0.284 20 T C -2.301 172.419 174.700 0.034 0.000 0.946 20 T CA -0.839 61.275 62.100 0.023 0.000 1.185 20 T CB 0.554 69.432 68.868 0.016 0.000 0.887 20 T HN 0.129 nan 8.240 nan 0.000 0.532 21 P HA 0.218 nan 4.420 nan 0.000 0.274 21 P C -0.341 177.000 177.300 0.069 0.000 1.237 21 P CA -0.823 62.322 63.100 0.076 0.000 0.793 21 P CB 0.638 32.380 31.700 0.069 0.000 0.977 22 M N 3.933 123.593 119.600 0.099 0.000 2.188 22 M HA 0.278 4.758 4.480 -0.001 0.000 0.354 22 M C -2.144 174.186 176.300 0.051 0.000 1.342 22 M CA -2.399 52.961 55.300 0.100 0.000 1.117 22 M CB -0.059 32.641 32.600 0.166 0.000 1.670 22 M HN 0.161 nan 8.290 nan 0.000 0.466 23 P HA 0.144 nan 4.420 nan 0.000 0.271 23 P C -1.386 175.908 177.300 -0.009 0.000 1.220 23 P CA -0.176 62.927 63.100 0.005 0.000 0.768 23 P CB 0.403 32.111 31.700 0.013 0.000 0.848 24 V N 2.827 122.705 119.914 -0.059 0.000 2.531 24 V HA 0.483 4.602 4.120 -0.001 0.000 0.301 24 V C 0.633 176.688 176.094 -0.065 0.000 1.034 24 V CA -1.074 61.177 62.300 -0.080 0.000 0.865 24 V CB 1.506 33.185 31.823 -0.239 0.000 0.995 24 V HN 0.798 nan 8.190 nan 0.000 0.424 25 A N 3.101 125.898 122.820 -0.038 0.000 2.507 25 A HA 0.360 4.679 4.320 -0.001 0.000 0.235 25 A C 1.546 179.108 177.584 -0.036 0.000 1.070 25 A CA 0.667 52.683 52.037 -0.035 0.000 0.768 25 A CB 0.220 19.198 19.000 -0.036 0.000 1.011 25 A HN 1.199 nan 8.150 nan 0.000 0.502 26 T N -0.131 114.406 114.554 -0.028 0.000 2.985 26 T HA 0.147 4.496 4.350 -0.001 0.000 0.266 26 T C 0.431 175.131 174.700 0.000 0.000 1.076 26 T CA 0.708 62.798 62.100 -0.016 0.000 1.135 26 T CB -0.522 68.339 68.868 -0.011 0.000 0.890 26 T HN 0.376 nan 8.240 nan 0.000 0.480 27 L N 2.025 123.240 121.223 -0.013 0.000 2.307 27 L HA 0.419 4.759 4.340 -0.001 0.000 0.284 27 L C 0.244 177.098 176.870 -0.027 0.000 1.023 27 L CA -1.211 53.621 54.840 -0.012 0.000 0.810 27 L CB 1.247 43.287 42.059 -0.032 0.000 1.231 27 L HN 0.285 nan 8.230 nan 0.000 0.423 28 H N 2.500 121.499 119.070 -0.118 0.000 2.929 28 H HA 0.079 4.635 4.556 -0.001 0.000 0.317 28 H C 0.661 175.837 175.328 -0.253 0.000 1.031 28 H CA 0.371 56.311 56.048 -0.179 0.000 1.466 28 H CB 1.803 31.437 29.762 -0.213 0.000 1.482 28 H HN 0.846 nan 8.280 nan 0.000 0.561 29 A N 4.772 127.306 122.820 -0.476 0.000 2.070 29 A HA -0.092 4.228 4.320 -0.001 0.000 0.220 29 A C 2.133 179.463 177.584 -0.422 0.000 1.159 29 A CA 1.440 53.271 52.037 -0.344 0.000 0.656 29 A CB -0.124 18.701 19.000 -0.293 0.000 0.800 29 A HN 0.524 nan 8.150 nan 0.000 0.453 30 V N 0.658 120.250 119.914 -0.536 0.000 2.436 30 V HA -0.079 4.040 4.120 -0.001 0.000 0.240 30 V C 1.776 177.646 176.094 -0.373 0.000 1.040 30 V CA 1.712 63.589 62.300 -0.704 0.000 1.052 30 V CB -0.705 30.544 31.823 -0.957 0.000 0.707 30 V HN 0.830 nan 8.190 nan 0.000 0.469 31 N N -0.049 118.464 118.700 -0.311 0.000 2.184 31 N HA 0.257 4.997 4.740 -0.001 0.000 0.206 31 N C 1.352 176.529 175.510 -0.555 0.000 1.151 31 N CA 0.780 53.512 53.050 -0.530 0.000 0.878 31 N CB 0.827 38.804 38.487 -0.849 0.000 1.014 31 N HN 0.397 nan 8.380 nan 0.000 0.512 32 G N -0.369 108.255 108.800 -0.294 0.000 2.220 32 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.269 32 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.269 32 G C -0.126 174.710 174.900 -0.107 0.000 0.977 32 G CA 0.637 45.633 45.100 -0.174 0.000 0.634 32 G HN 0.675 nan 8.290 nan 0.000 0.539 33 H N 0.617 119.562 119.070 -0.207 0.000 2.822 33 H HA 0.421 4.977 4.556 -0.001 0.000 0.373 33 H C 1.128 176.405 175.328 -0.084 0.000 1.223 33 H CA 0.171 56.057 56.048 -0.270 0.000 1.436 33 H CB 0.647 29.931 29.762 -0.797 0.000 1.439 33 H HN 0.247 nan 8.280 nan 0.000 0.618 34 S N 1.168 116.956 115.700 0.146 0.000 2.560 34 S HA -0.060 4.409 4.470 -0.001 0.000 0.284 34 S C 1.287 175.971 174.600 0.139 0.000 1.327 34 S CA -0.686 57.587 58.200 0.122 0.000 1.055 34 S CB 0.371 63.643 63.200 0.121 0.000 0.868 34 S HN 0.514 nan 8.310 nan 0.000 0.506 35 M N 3.648 123.316 119.600 0.114 0.000 2.506 35 M HA 0.017 4.496 4.480 -0.001 0.000 0.260 35 M C 1.798 178.205 176.300 0.179 0.000 1.104 35 M CA 1.126 56.523 55.300 0.162 0.000 1.112 35 M CB -1.253 31.415 32.600 0.113 0.000 1.401 35 M HN 0.939 nan 8.290 nan 0.000 0.473 36 T N -3.523 111.086 114.554 0.090 0.000 3.098 36 T HA 0.106 4.456 4.350 -0.001 0.000 0.246 36 T C 0.927 175.670 174.700 0.072 0.000 0.983 36 T CA -0.297 61.849 62.100 0.077 0.000 1.094 36 T CB -0.071 68.773 68.868 -0.040 0.000 1.035 36 T HN 0.172 nan 8.240 nan 0.000 0.456 37 N N 1.953 120.685 118.700 0.054 0.000 2.483 37 N HA 0.159 4.899 4.740 -0.001 0.000 0.264 37 N C -0.952 174.580 175.510 0.036 0.000 1.197 37 N CA 0.115 53.185 53.050 0.034 0.000 0.927 37 N CB 1.066 39.569 38.487 0.026 0.000 1.065 37 N HN 0.173 nan 8.380 nan 0.000 0.461 38 V N 6.055 125.959 119.914 -0.016 0.000 2.328 38 V HA 0.301 4.420 4.120 -0.001 0.000 0.278 38 V C -1.886 174.129 176.094 -0.133 0.000 1.021 38 V CA -1.527 60.732 62.300 -0.069 0.000 0.838 38 V CB 1.051 32.825 31.823 -0.082 0.000 0.999 38 V HN 0.668 nan 8.190 nan 0.000 0.447 39 P HA 0.090 nan 4.420 nan 0.000 0.268 39 P C -0.330 176.837 177.300 -0.221 0.000 1.208 39 P CA -0.190 62.754 63.100 -0.260 0.000 0.777 39 P CB 0.403 31.822 31.700 -0.470 0.000 0.875 40 D N 1.162 121.460 120.400 -0.169 0.000 2.455 40 D HA 0.219 4.859 4.640 -0.001 0.000 0.241 40 D C 1.568 177.771 176.300 -0.162 0.000 1.138 40 D CA 1.563 55.478 54.000 -0.142 0.000 0.877 40 D CB 0.453 41.189 40.800 -0.106 0.000 1.187 40 D HN 0.674 nan 8.370 nan 0.000 0.451 41 G N 1.559 110.268 108.800 -0.152 0.000 2.258 41 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.233 41 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.233 41 G C 0.518 175.296 174.900 -0.203 0.000 1.006 41 G CA -0.154 44.853 45.100 -0.154 0.000 0.620 41 G HN 0.417 nan 8.290 nan 0.000 0.511 42 M N 0.982 120.434 119.600 -0.247 0.000 2.241 42 M HA 0.494 4.974 4.480 -0.001 0.000 0.335 42 M C 0.510 176.596 176.300 -0.358 0.000 1.122 42 M CA 0.410 55.519 55.300 -0.319 0.000 1.164 42 M CB 0.675 33.084 32.600 -0.318 0.000 1.459 42 M HN 0.312 nan 8.290 nan 0.000 0.461 43 E N 1.099 120.949 120.200 -0.584 0.000 2.263 43 E HA 0.675 5.024 4.350 -0.001 0.000 0.264 43 E C -1.168 175.143 176.600 -0.480 0.000 0.923 43 E CA -0.694 55.348 56.400 -0.596 0.000 0.802 43 E CB 2.555 31.781 29.700 -0.791 0.000 1.228 43 E HN 0.505 nan 8.360 nan 0.000 0.417 44 I N 1.280 121.732 120.570 -0.196 0.000 2.509 44 I HA 0.614 4.783 4.170 -0.001 0.000 0.293 44 I C -0.664 175.455 176.117 0.004 0.000 1.020 44 I CA -0.737 60.527 61.300 -0.061 0.000 1.088 44 I CB 1.914 39.828 38.000 -0.143 0.000 1.267 44 I HN 0.454 nan 8.210 nan 0.000 0.430 45 A N 7.032 129.836 122.820 -0.026 0.000 2.414 45 A HA 0.888 5.208 4.320 -0.001 0.000 0.306 45 A C -1.033 176.221 177.584 -0.549 0.000 1.054 45 A CA -0.458 51.420 52.037 -0.266 0.000 0.724 45 A CB 1.395 20.284 19.000 -0.185 0.000 1.267 45 A HN 0.648 nan 8.150 nan 0.000 0.418 46 I N 1.763 121.901 120.570 -0.720 0.000 2.447 46 I HA 0.555 4.724 4.170 -0.001 0.000 0.287 46 I C -1.430 174.283 176.117 -0.672 0.000 1.023 46 I CA -0.194 60.775 61.300 -0.551 0.000 1.083 46 I CB 1.641 39.500 38.000 -0.236 0.000 1.245 46 I HN 0.547 nan 8.210 nan 0.000 0.434 47 F N 3.890 123.768 119.950 -0.119 0.000 2.603 47 F HA 0.819 5.346 4.527 -0.001 0.000 0.317 47 F C 0.038 175.887 175.800 0.083 0.000 1.066 47 F CA -0.968 56.950 58.000 -0.136 0.000 0.941 47 F CB 2.077 40.950 39.000 -0.211 0.000 1.291 47 F HN 0.360 nan 8.300 nan 0.000 0.472 48 A N 2.883 125.908 122.820 0.341 0.000 2.375 48 A HA 0.767 5.086 4.320 -0.001 0.000 0.295 48 A C -0.578 177.124 177.584 0.196 0.000 1.066 48 A CA -0.602 51.609 52.037 0.291 0.000 0.722 48 A CB 0.820 20.006 19.000 0.310 0.000 1.206 48 A HN 0.828 nan 8.150 nan 0.000 0.435 49 M N 1.849 121.491 119.600 0.069 0.000 3.859 49 M HA 0.546 5.026 4.480 -0.001 0.000 0.494 49 M C 0.277 176.562 176.300 -0.024 0.000 1.804 49 M CA 0.253 55.412 55.300 -0.234 0.000 0.670 49 M CB 0.217 32.319 32.600 -0.831 0.000 1.466 49 M HN 1.892 nan 8.290 nan 0.000 0.548 53 W N 2.650 124.307 121.300 0.595 0.000 2.353 53 W HA 0.258 4.917 4.660 -0.000 0.000 0.319 53 W C 2.536 179.210 176.519 0.259 0.000 1.207 53 W CA 2.410 60.008 57.345 0.422 0.000 1.291 53 W CB -1.490 28.192 29.460 0.370 0.000 1.159 53 W HN 0.228 nan 8.180 nan 0.000 0.478 54 G N 0.032 109.092 108.800 0.432 0.000 2.408 54 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.217 54 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.217 54 G C 1.591 176.542 174.900 0.085 0.000 1.150 54 G CA 1.420 46.635 45.100 0.192 0.000 0.776 54 G HN 0.110 nan 8.290 nan 0.000 0.542 55 V N 0.484 120.504 119.914 0.177 0.000 2.343 55 V HA -0.175 3.945 4.120 -0.001 0.000 0.247 55 V C 2.584 178.825 176.094 0.245 0.000 1.051 55 V CA 2.136 64.546 62.300 0.183 0.000 1.036 55 V CB -0.360 31.639 31.823 0.294 0.000 0.654 55 V HN 0.470 nan 8.190 nan 0.000 0.451 56 E N 0.112 120.480 120.200 0.280 0.000 2.077 56 E HA -0.266 4.084 4.350 -0.001 0.000 0.193 56 E C 2.484 179.015 176.600 -0.114 0.000 0.989 56 E CA 1.394 57.981 56.400 0.312 0.000 0.800 56 E CB -0.073 29.905 29.700 0.464 0.000 0.746 56 E HN 0.466 nan 8.360 nan 0.000 0.452 57 R N 0.484 120.559 120.500 -0.709 0.000 2.091 57 R HA -0.187 4.152 4.340 -0.001 0.000 0.238 57 R C 2.597 178.298 176.300 -0.999 0.000 1.136 57 R CA 1.318 56.350 56.100 -1.779 0.000 0.959 57 R CB -0.382 29.308 30.300 -1.018 0.000 0.856 57 R HN 0.186 nan 8.270 nan 0.000 0.437 58 L N 0.277 121.187 121.223 -0.522 0.000 2.051 58 L HA -0.187 4.152 4.340 -0.001 0.000 0.214 58 L C 1.726 178.307 176.870 -0.481 0.000 1.076 58 L CA 1.894 56.445 54.840 -0.482 0.000 0.758 58 L CB -0.473 41.263 42.059 -0.538 0.000 0.890 58 L HN 0.151 nan 8.230 nan 0.000 0.433 59 F N -1.417 118.443 119.950 -0.150 0.000 2.219 59 F HA -0.074 4.452 4.527 -0.001 0.000 0.294 59 F C 2.034 177.876 175.800 0.070 0.000 1.086 59 F CA 1.395 59.386 58.000 -0.016 0.000 1.330 59 F CB -1.139 37.905 39.000 0.074 0.000 1.047 59 F HN 0.414 nan 8.300 nan 0.000 0.495 60 W N 0.954 122.400 121.300 0.242 0.000 2.525 60 W HA -0.034 4.625 4.660 -0.001 0.000 0.259 60 W C 1.287 177.851 176.519 0.075 0.000 1.253 60 W CA 0.595 58.025 57.345 0.141 0.000 1.262 60 W CB -1.480 28.081 29.460 0.169 0.000 1.122 60 W HN 0.101 nan 8.180 nan 0.000 0.607 61 Q N 0.812 120.657 119.800 0.074 0.000 2.425 61 Q HA 0.150 4.490 4.340 -0.001 0.000 0.204 61 Q C 0.493 176.537 176.000 0.074 0.000 0.933 61 Q CA 0.138 55.997 55.803 0.093 0.000 0.939 61 Q CB -0.001 28.685 28.738 -0.086 0.000 1.044 61 Q HN 0.311 nan 8.270 nan 0.000 0.513 62 L N 2.740 124.010 121.223 0.079 0.000 2.360 62 L HA 0.220 4.560 4.340 -0.001 0.000 0.276 62 L C -2.164 174.774 176.870 0.113 0.000 1.121 62 L CA -1.986 52.899 54.840 0.075 0.000 0.845 62 L CB 0.190 42.300 42.059 0.085 0.000 1.143 62 L HN -0.196 nan 8.230 nan 0.000 0.452 63 P HA 0.078 nan 4.420 nan 0.000 0.265 63 P C 0.765 178.142 177.300 0.128 0.000 1.193 63 P CA 0.626 63.788 63.100 0.102 0.000 0.765 63 P CB 0.940 32.686 31.700 0.077 0.000 0.823 64 G N 1.214 110.104 108.800 0.150 0.000 2.279 64 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.223 64 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.223 64 G C 0.066 175.114 174.900 0.246 0.000 1.015 64 G CA -0.210 45.001 45.100 0.184 0.000 0.621 64 G HN 0.534 nan 8.290 nan 0.000 0.506 65 V N 1.792 121.850 119.914 0.241 0.000 2.470 65 V HA 0.368 4.487 4.120 -0.001 0.000 0.276 65 V C 1.170 177.424 176.094 0.267 0.000 1.040 65 V CA 0.549 63.017 62.300 0.279 0.000 1.008 65 V CB 1.073 33.054 31.823 0.263 0.000 0.990 65 V HN 0.378 nan 8.190 nan 0.000 0.477 66 Y N 4.392 124.771 120.300 0.132 0.000 2.301 66 Y HA 0.131 4.681 4.550 -0.001 0.000 0.295 66 Y C 1.326 177.298 175.900 0.119 0.000 1.119 66 Y CA 0.924 59.083 58.100 0.099 0.000 1.162 66 Y CB 0.590 39.029 38.460 -0.035 0.000 1.046 66 Y HN 0.749 nan 8.280 nan 0.000 0.538 67 S N -1.092 114.680 115.700 0.119 0.000 2.588 67 S HA 0.658 5.127 4.470 -0.001 0.000 0.269 67 S C -0.717 173.954 174.600 0.117 0.000 1.157 67 S CA -0.192 57.989 58.200 -0.032 0.000 0.824 67 S CB 1.800 65.047 63.200 0.079 0.000 1.126 67 S HN 0.345 nan 8.310 nan 0.000 0.464 68 T N -1.659 113.034 114.554 0.231 0.000 2.883 68 T HA 0.921 5.270 4.350 -0.001 0.000 0.301 68 T C -0.704 174.163 174.700 0.277 0.000 1.158 68 T CA -0.537 61.733 62.100 0.282 0.000 1.007 68 T CB 1.271 70.420 68.868 0.468 0.000 1.186 68 T HN 2.101 nan 8.240 nan 0.000 0.499 69 A N 0.610 123.511 122.820 0.135 0.000 2.540 69 A HA 0.882 5.201 4.320 -0.001 0.000 0.297 69 A C -0.335 177.283 177.584 0.055 0.000 1.056 69 A CA -0.598 51.499 52.037 0.101 0.000 0.700 69 A CB 1.144 20.191 19.000 0.078 0.000 1.280 69 A HN 1.671 nan 8.150 nan 0.000 0.398 70 A N 0.862 123.647 122.820 -0.059 0.000 2.327 70 A HA 0.886 5.205 4.320 -0.001 0.000 0.283 70 A C 0.610 177.946 177.584 -0.413 0.000 1.127 70 A CA 0.396 52.209 52.037 -0.372 0.000 0.810 70 A CB 0.616 19.049 19.000 -0.945 0.000 1.066 70 A HN 2.429 nan 8.150 nan 0.000 0.492 71 G N -0.333 108.200 108.800 -0.444 0.000 2.619 71 G HA2 0.564 4.524 3.960 -0.001 0.000 0.305 71 G HA3 0.564 4.524 3.960 -0.001 0.000 0.305 71 G C -1.962 172.427 174.900 -0.852 0.000 1.330 71 G CA -0.496 44.003 45.100 -1.002 0.000 0.789 71 G HN 0.559 nan 8.290 nan 0.000 0.487 72 Y N -0.638 119.311 120.300 -0.585 0.000 2.391 72 Y HA 0.817 5.366 4.550 -0.001 0.000 0.341 72 Y C 0.508 176.049 175.900 -0.598 0.000 0.965 72 Y CA -0.917 56.938 58.100 -0.407 0.000 1.067 72 Y CB 2.511 40.747 38.460 -0.373 0.000 1.199 72 Y HN 0.698 nan 8.280 nan 0.000 0.450 73 T N 0.051 114.490 114.554 -0.192 0.000 2.749 73 T HA 0.504 4.853 4.350 -0.001 0.000 0.310 73 T C 0.425 175.092 174.700 -0.055 0.000 1.496 73 T CA -0.015 61.977 62.100 -0.180 0.000 1.006 73 T CB 1.119 69.812 68.868 -0.292 0.000 1.457 73 T HN 1.235 nan 8.240 nan 0.000 0.497 74 G N 0.054 108.711 108.800 -0.239 0.000 2.179 74 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.260 74 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.260 74 G C 0.656 175.428 174.900 -0.215 0.000 0.977 74 G CA 0.704 45.647 45.100 -0.262 0.000 0.641 74 G HN 1.178 nan 8.290 nan 0.000 0.533 75 G N -1.602 107.043 108.800 -0.258 0.000 3.008 75 G HA2 0.632 4.592 3.960 -0.001 0.000 0.181 75 G HA3 0.632 4.592 3.960 -0.001 0.000 0.181 75 G C 0.362 174.639 174.900 -1.038 0.000 1.309 75 G CA 0.191 44.646 45.100 -1.075 0.000 1.009 75 G HN 0.194 nan 8.290 nan 0.000 0.584 76 Y N -0.845 119.132 120.300 -0.540 0.000 2.638 76 Y HA 0.262 4.811 4.550 -0.001 0.000 0.275 76 Y C 1.727 177.566 175.900 -0.103 0.000 1.122 76 Y CA -0.241 57.739 58.100 -0.199 0.000 1.266 76 Y CB -0.508 37.870 38.460 -0.137 0.000 1.317 76 Y HN 0.161 nan 8.280 nan 0.000 0.501 77 T N 5.495 120.023 114.554 -0.044 0.000 2.793 77 T HA 0.103 4.453 4.350 -0.001 0.000 0.289 77 T C -2.638 172.084 174.700 0.037 0.000 0.956 77 T CA -0.921 61.193 62.100 0.024 0.000 1.177 77 T CB 0.299 69.156 68.868 -0.018 0.000 0.897 77 T HN -0.092 nan 8.240 nan 0.000 0.533 78 P HA 0.122 nan 4.420 nan 0.000 0.276 78 P C 0.101 177.019 177.300 -0.638 0.000 1.230 78 P CA -0.369 62.488 63.100 -0.406 0.000 0.776 78 P CB 0.319 31.972 31.700 -0.078 0.000 0.888 79 N N 0.099 117.996 118.700 -1.338 0.000 2.686 79 N HA -0.133 4.607 4.740 -0.001 0.000 0.261 79 N C -2.026 173.294 175.510 -0.316 0.000 1.001 79 N CA 0.443 53.121 53.050 -0.620 0.000 0.764 79 N CB -1.181 37.188 38.487 -0.196 0.000 0.898 79 N HN 0.429 nan 8.380 nan 0.000 0.544 80 P HA 0.140 nan 4.420 nan 0.000 0.276 80 P C 0.226 177.450 177.300 -0.126 0.000 1.252 80 P CA -0.056 62.922 63.100 -0.202 0.000 0.802 80 P CB 0.871 32.433 31.700 -0.231 0.000 1.035 81 T N -2.462 112.016 114.554 -0.127 0.000 2.952 81 T HA 0.193 4.543 4.350 -0.001 0.000 0.286 81 T C 0.952 175.584 174.700 -0.113 0.000 1.024 81 T CA -0.436 61.662 62.100 -0.005 0.000 1.029 81 T CB 0.542 69.438 68.868 0.047 0.000 1.094 81 T HN 0.319 nan 8.240 nan 0.000 0.515 82 Y N 1.329 121.616 120.300 -0.022 0.000 2.151 82 Y HA -0.154 4.396 4.550 -0.001 0.000 0.284 82 Y C 2.856 178.706 175.900 -0.084 0.000 1.166 82 Y CA 2.006 60.096 58.100 -0.016 0.000 1.163 82 Y CB -0.259 38.382 38.460 0.302 0.000 0.974 82 Y HN 0.772 nan 8.280 nan 0.000 0.511 83 R N 0.328 120.826 120.500 -0.004 0.000 2.083 83 R HA -0.196 4.144 4.340 -0.001 0.000 0.237 83 R C 2.132 178.326 176.300 -0.177 0.000 1.137 83 R CA 2.154 58.198 56.100 -0.093 0.000 0.951 83 R CB -0.262 30.044 30.300 0.009 0.000 0.851 83 R HN 0.497 nan 8.270 nan 0.000 0.434 84 E N -0.370 119.732 120.200 -0.164 0.000 2.072 84 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 84 E C 2.013 178.466 176.600 -0.245 0.000 0.985 84 E CA 1.469 57.766 56.400 -0.172 0.000 0.801 84 E CB 0.036 29.649 29.700 -0.145 0.000 0.750 84 E HN 0.169 nan 8.360 nan 0.000 0.452 85 V N 0.957 120.648 119.914 -0.372 0.000 2.407 85 V HA -0.285 3.835 4.120 -0.001 0.000 0.248 85 V C 2.361 178.209 176.094 -0.410 0.000 1.055 85 V CA 1.400 63.443 62.300 -0.428 0.000 1.049 85 V CB -0.428 30.986 31.823 -0.680 0.000 0.662 85 V HN 0.468 nan 8.190 nan 0.000 0.455 86 C N 0.769 119.781 119.300 -0.480 0.000 2.419 86 C HA -0.104 4.355 4.460 -0.001 0.000 0.281 86 C C 3.157 177.992 174.990 -0.259 0.000 1.336 86 C CA 1.277 60.035 59.018 -0.433 0.000 1.770 86 C CB -1.208 26.239 27.740 -0.489 0.000 1.929 86 C HN 0.778 nan 8.230 nan 0.000 0.509 87 S N 0.031 115.605 115.700 -0.210 0.000 2.481 87 S HA 0.168 4.637 4.470 -0.001 0.000 0.231 87 S C 1.708 176.235 174.600 -0.122 0.000 0.996 87 S CA 1.481 59.600 58.200 -0.135 0.000 0.942 87 S CB -0.498 62.637 63.200 -0.109 0.000 0.768 87 S HN 1.086 nan 8.310 nan 0.000 0.520 88 G N 1.239 109.944 108.800 -0.159 0.000 2.179 88 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.260 88 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.260 88 G C 0.315 175.156 174.900 -0.098 0.000 0.977 88 G CA 0.377 45.397 45.100 -0.134 0.000 0.641 88 G HN 0.561 nan 8.290 nan 0.000 0.533 89 D N 0.440 120.784 120.400 -0.092 0.000 2.319 89 D HA 0.113 4.753 4.640 -0.001 0.000 0.230 89 D C 2.292 178.555 176.300 -0.062 0.000 1.094 89 D CA 1.297 55.261 54.000 -0.061 0.000 0.856 89 D CB 0.055 40.824 40.800 -0.052 0.000 0.915 89 D HN 0.648 nan 8.370 nan 0.000 0.517 90 T N -4.060 110.430 114.554 -0.107 0.000 3.015 90 T HA 0.272 4.622 4.350 -0.001 0.000 0.250 90 T C 1.787 176.313 174.700 -0.290 0.000 1.057 90 T CA 0.812 62.825 62.100 -0.144 0.000 1.066 90 T CB 0.678 69.492 68.868 -0.089 0.000 0.959 90 T HN 0.128 nan 8.240 nan 0.000 0.488 91 G N 1.334 109.997 108.800 -0.229 0.000 2.205 91 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.261 91 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.261 91 G C 0.095 174.783 174.900 -0.353 0.000 0.980 91 G CA 0.261 45.176 45.100 -0.308 0.000 0.632 91 G HN 0.731 nan 8.290 nan 0.000 0.533 92 H N 0.766 119.722 119.070 -0.190 0.000 2.679 92 H HA 0.614 5.169 4.556 -0.001 0.000 0.369 92 H C 0.693 175.965 175.328 -0.094 0.000 1.178 92 H CA 0.770 56.738 56.048 -0.133 0.000 1.419 92 H CB 1.333 31.050 29.762 -0.075 0.000 1.458 92 H HN 0.648 nan 8.280 nan 0.000 0.605 93 A N 2.051 124.955 122.820 0.140 0.000 2.350 93 A HA 0.297 4.617 4.320 -0.001 0.000 0.324 93 A C -0.094 177.571 177.584 0.135 0.000 1.118 93 A CA -0.799 51.296 52.037 0.096 0.000 0.783 93 A CB 0.879 19.990 19.000 0.184 0.000 1.236 93 A HN 0.739 nan 8.150 nan 0.000 0.457 94 E N 0.557 120.788 120.200 0.053 0.000 2.366 94 E HA 0.411 4.761 4.350 -0.001 0.000 0.266 94 E C 0.128 176.891 176.600 0.272 0.000 1.015 94 E CA 0.266 56.739 56.400 0.121 0.000 0.906 94 E CB 0.936 30.455 29.700 -0.302 0.000 0.979 94 E HN 0.736 nan 8.360 nan 0.000 0.443 95 A N 2.809 125.852 122.820 0.371 0.000 2.530 95 A HA 0.684 5.004 4.320 -0.001 0.000 0.288 95 A C -1.139 176.684 177.584 0.398 0.000 1.172 95 A CA -0.650 51.611 52.037 0.373 0.000 0.733 95 A CB 1.722 20.940 19.000 0.364 0.000 1.320 95 A HN 0.343 nan 8.150 nan 0.000 0.419 96 V N 0.790 120.876 119.914 0.288 0.000 2.588 96 V HA 0.538 4.657 4.120 -0.001 0.000 0.304 96 V C -0.007 175.986 176.094 -0.169 0.000 1.042 96 V CA -0.600 61.782 62.300 0.138 0.000 0.877 96 V CB 1.672 33.591 31.823 0.160 0.000 0.996 96 V HN 0.905 nan 8.190 nan 0.000 0.425 97 R N 4.748 124.976 120.500 -0.453 0.000 2.229 97 R HA 0.677 5.016 4.340 -0.001 0.000 0.328 97 R C -1.274 174.818 176.300 -0.348 0.000 1.009 97 R CA -0.361 55.282 56.100 -0.763 0.000 0.864 97 R CB 0.702 30.139 30.300 -1.438 0.000 1.085 97 R HN 0.706 nan 8.270 nan 0.000 0.453 98 I N 4.852 125.254 120.570 -0.279 0.000 2.406 98 I HA 0.278 4.448 4.170 -0.001 0.000 0.290 98 I C -0.675 175.486 176.117 0.075 0.000 0.999 98 I CA -1.100 60.149 61.300 -0.085 0.000 1.124 98 I CB 2.152 40.050 38.000 -0.170 0.000 1.289 98 I HN 0.290 nan 8.210 nan 0.000 0.441 99 V N 7.226 127.227 119.914 0.146 0.000 2.370 99 V HA 0.460 4.580 4.120 -0.001 0.000 0.283 99 V C -0.850 175.413 176.094 0.282 0.000 1.023 99 V CA -0.534 61.857 62.300 0.152 0.000 0.857 99 V CB 1.018 32.920 31.823 0.132 0.000 0.985 99 V HN 0.633 nan 8.190 nan 0.000 0.443 100 Y N 1.345 121.673 120.300 0.045 0.000 2.588 100 Y HA 0.713 5.262 4.550 -0.001 0.000 0.343 100 Y C -0.775 175.140 175.900 0.025 0.000 1.065 100 Y CA -2.091 56.054 58.100 0.075 0.000 1.038 100 Y CB 1.308 39.827 38.460 0.098 0.000 1.297 100 Y HN 0.499 nan 8.280 nan 0.000 0.467 101 D N 4.223 124.679 120.400 0.093 0.000 2.365 101 D HA 0.254 4.893 4.640 -0.001 0.000 0.237 101 D C -1.711 174.638 176.300 0.082 0.000 1.190 101 D CA -2.640 51.353 54.000 -0.012 0.000 0.867 101 D CB 1.439 42.258 40.800 0.032 0.000 1.050 101 D HN 0.453 nan 8.370 nan 0.000 0.491 102 P HA -0.144 nan 4.420 nan 0.000 0.228 102 P C 0.974 178.338 177.300 0.106 0.000 1.151 102 P CA 0.649 63.813 63.100 0.107 0.000 0.770 102 P CB 0.166 31.860 31.700 -0.010 0.000 0.786 103 S N -1.762 113.973 115.700 0.058 0.000 2.522 103 S HA 0.024 4.494 4.470 -0.001 0.000 0.227 103 S C 1.707 176.350 174.600 0.073 0.000 0.986 103 S CA 0.430 58.661 58.200 0.052 0.000 0.929 103 S CB -0.876 62.337 63.200 0.023 0.000 0.769 103 S HN 0.016 nan 8.310 nan 0.000 0.529 104 V N 0.324 120.299 119.914 0.102 0.000 2.806 104 V HA 0.517 4.637 4.120 -0.001 0.000 0.239 104 V C 0.601 176.770 176.094 0.126 0.000 1.113 104 V CA 0.365 62.728 62.300 0.105 0.000 1.137 104 V CB 0.185 32.073 31.823 0.110 0.000 0.865 104 V HN 0.586 nan 8.190 nan 0.000 0.482 105 I N 0.954 121.633 120.570 0.182 0.000 2.499 105 I HA 0.498 4.667 4.170 -0.001 0.000 0.288 105 I C 0.045 176.304 176.117 0.237 0.000 1.048 105 I CA -0.275 61.127 61.300 0.169 0.000 1.062 105 I CB 2.009 40.092 38.000 0.139 0.000 1.238 105 I HN 0.308 nan 8.210 nan 0.000 0.426 106 S N 5.568 121.370 115.700 0.169 0.000 2.672 106 S HA 0.207 4.677 4.470 -0.001 0.000 0.276 106 S C 0.782 175.482 174.600 0.168 0.000 1.207 106 S CA -0.323 58.012 58.200 0.225 0.000 1.002 106 S CB 1.073 64.374 63.200 0.169 0.000 0.998 106 S HN 0.718 nan 8.310 nan 0.000 0.542 107 Y N 1.117 121.496 120.300 0.131 0.000 2.224 107 Y HA -0.072 4.477 4.550 -0.001 0.000 0.289 107 Y C 2.325 178.272 175.900 0.079 0.000 1.146 107 Y CA 2.091 60.231 58.100 0.065 0.000 1.182 107 Y CB -0.418 38.129 38.460 0.145 0.000 0.983 107 Y HN 0.767 nan 8.280 nan 0.000 0.524 108 E N 0.282 120.535 120.200 0.089 0.000 2.085 108 E HA -0.272 4.078 4.350 -0.001 0.000 0.194 108 E C 2.058 178.647 176.600 -0.018 0.000 0.994 108 E CA 1.788 58.202 56.400 0.023 0.000 0.801 108 E CB -0.286 29.468 29.700 0.091 0.000 0.743 108 E HN 0.699 nan 8.360 nan 0.000 0.453 109 Q N 0.061 119.864 119.800 0.004 0.000 2.119 109 Q HA -0.047 4.293 4.340 -0.001 0.000 0.201 109 Q C 2.480 178.455 176.000 -0.041 0.000 0.972 109 Q CA 0.725 56.527 55.803 -0.001 0.000 0.847 109 Q CB -0.047 28.705 28.738 0.024 0.000 0.903 109 Q HN 0.265 nan 8.270 nan 0.000 0.433 110 L N 0.254 121.423 121.223 -0.090 0.000 2.056 110 L HA -0.185 4.154 4.340 -0.001 0.000 0.207 110 L C 2.263 178.998 176.870 -0.225 0.000 1.078 110 L CA 0.851 55.650 54.840 -0.069 0.000 0.749 110 L CB -0.374 41.653 42.059 -0.053 0.000 0.901 110 L HN 0.264 nan 8.230 nan 0.000 0.433 111 L N -0.639 120.398 121.223 -0.310 0.000 2.042 111 L HA -0.255 4.084 4.340 -0.001 0.000 0.210 111 L C 2.702 179.533 176.870 -0.064 0.000 1.076 111 L CA 1.086 55.740 54.840 -0.311 0.000 0.749 111 L CB -0.400 41.550 42.059 -0.182 0.000 0.893 111 L HN 0.290 nan 8.230 nan 0.000 0.432 112 Q N -0.125 119.683 119.800 0.013 0.000 2.084 112 Q HA -0.161 4.178 4.340 -0.001 0.000 0.202 112 Q C 2.122 178.118 176.000 -0.005 0.000 0.978 112 Q CA 1.752 57.603 55.803 0.080 0.000 0.844 112 Q CB -0.310 28.462 28.738 0.057 0.000 0.898 112 Q HN 0.301 nan 8.270 nan 0.000 0.426 113 V N 0.493 120.359 119.914 -0.080 0.000 2.407 113 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 113 V C 1.944 177.906 176.094 -0.220 0.000 1.055 113 V CA 1.789 63.994 62.300 -0.159 0.000 1.049 113 V CB -0.781 30.913 31.823 -0.213 0.000 0.662 113 V HN 0.415 nan 8.190 nan 0.000 0.455 114 F N 0.145 119.824 119.950 -0.451 0.000 2.046 114 F HA -0.217 4.309 4.527 -0.001 0.000 0.297 114 F C 2.071 177.627 175.800 -0.406 0.000 1.123 114 F CA 1.806 59.432 58.000 -0.624 0.000 1.199 114 F CB -0.575 37.709 39.000 -1.194 0.000 0.972 114 F HN 0.164 nan 8.300 nan 0.000 0.474 115 W N 0.753 121.791 121.300 -0.438 0.000 2.358 115 W HA -0.103 4.557 4.660 -0.001 0.000 0.303 115 W C 2.335 178.445 176.519 -0.681 0.000 1.208 115 W CA 1.238 58.047 57.345 -0.894 0.000 1.274 115 W CB -0.503 28.203 29.460 -1.257 0.000 1.138 115 W HN 0.050 nan 8.180 nan 0.000 0.515 116 E N -0.298 119.840 120.200 -0.104 0.000 2.482 116 E HA -0.062 4.288 4.350 -0.001 0.000 0.196 116 E C 0.938 177.505 176.600 -0.055 0.000 1.047 116 E CA 0.400 56.800 56.400 0.001 0.000 0.869 116 E CB -0.154 29.570 29.700 0.040 0.000 0.836 116 E HN 0.316 nan 8.360 nan 0.000 0.520 117 N N 0.827 119.459 118.700 -0.115 0.000 2.235 117 N HA 0.016 4.756 4.740 -0.001 0.000 0.231 117 N C -0.586 174.904 175.510 -0.032 0.000 1.177 117 N CA 0.183 53.172 53.050 -0.103 0.000 0.874 117 N CB 0.681 39.056 38.487 -0.185 0.000 1.097 117 N HN 0.278 nan 8.380 nan 0.000 0.518 118 H N -1.962 116.963 119.070 -0.241 0.000 3.024 118 H HA 0.168 4.724 4.556 -0.001 0.000 0.324 118 H C -1.972 173.262 175.328 -0.157 0.000 1.347 118 H CA -0.551 55.373 56.048 -0.205 0.000 1.182 118 H CB 0.773 30.371 29.762 -0.274 0.000 1.889 118 H HN -0.224 nan 8.280 nan 0.000 0.528 119 D N 3.023 123.261 120.400 -0.269 0.000 2.365 119 D HA 0.141 4.781 4.640 -0.001 0.000 0.237 119 D C -1.722 174.375 176.300 -0.338 0.000 1.190 119 D CA -1.748 52.105 54.000 -0.245 0.000 0.867 119 D CB 1.375 42.127 40.800 -0.080 0.000 1.050 119 D HN 0.380 nan 8.370 nan 0.000 0.491 120 P HA 0.144 nan 4.420 nan 0.000 0.256 120 P C 0.054 177.366 177.300 0.019 0.000 1.384 120 P CA 0.057 63.056 63.100 -0.168 0.000 0.879 120 P CB 0.372 32.079 31.700 0.012 0.000 1.403 121 A N -0.497 122.320 122.820 -0.004 0.000 2.624 121 A HA 0.210 4.529 4.320 -0.001 0.000 0.287 121 A C 1.583 179.173 177.584 0.010 0.000 1.087 121 A CA -0.092 51.950 52.037 0.009 0.000 0.964 121 A CB -0.063 18.943 19.000 0.010 0.000 1.231 121 A HN 0.011 nan 8.150 nan 0.000 0.551 122 Q N -0.450 119.356 119.800 0.009 0.000 2.425 122 Q HA 0.309 4.648 4.340 -0.001 0.000 0.204 122 Q C 1.396 177.401 176.000 0.009 0.000 0.933 122 Q CA 0.449 56.254 55.803 0.003 0.000 0.939 122 Q CB 0.332 29.069 28.738 -0.002 0.000 1.044 122 Q HN 0.874 nan 8.270 nan 0.000 0.513 123 G N 1.622 110.441 108.800 0.032 0.000 2.523 123 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.271 123 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.271 123 G C 0.143 175.072 174.900 0.049 0.000 1.146 123 G CA -0.079 45.045 45.100 0.040 0.000 0.961 123 G HN 0.202 nan 8.290 nan 0.000 0.549 124 M N 2.945 122.565 119.600 0.034 0.000 3.742 124 M HA 0.358 4.837 4.480 -0.001 0.000 0.197 124 M C 0.893 177.232 176.300 0.064 0.000 1.417 124 M CA 0.714 56.043 55.300 0.049 0.000 1.653 124 M CB -1.545 31.074 32.600 0.033 0.000 1.079 124 M HN 0.790 nan 8.290 nan 0.000 0.558 125 R N 0.060 120.610 120.500 0.083 0.000 3.033 125 R HA 0.449 4.789 4.340 -0.001 0.000 0.284 125 R C -1.951 174.397 176.300 0.079 0.000 0.997 125 R CA -0.870 55.291 56.100 0.102 0.000 0.851 125 R CB 1.021 31.295 30.300 -0.044 0.000 1.297 125 R HN 0.075 nan 8.270 nan 0.000 0.518 126 Q N 1.083 120.911 119.800 0.047 0.000 2.269 126 Q HA 0.509 4.848 4.340 -0.001 0.000 0.263 126 Q C 0.225 176.209 176.000 -0.026 0.000 0.983 126 Q CA 0.753 56.568 55.803 0.021 0.000 0.777 126 Q CB 1.859 30.623 28.738 0.044 0.000 1.273 126 Q HN 1.195 nan 8.270 nan 0.000 0.440 127 G N 3.804 112.604 108.800 -0.001 0.000 2.591 127 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.298 127 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.298 127 G C 0.310 175.232 174.900 0.037 0.000 1.195 127 G CA 0.285 45.385 45.100 -0.001 0.000 0.989 127 G HN 0.658 nan 8.290 nan 0.000 0.551 128 N N 2.444 121.134 118.700 -0.017 0.000 2.314 128 N HA 0.147 4.887 4.740 -0.001 0.000 0.200 128 N C -0.507 174.900 175.510 -0.172 0.000 1.135 128 N CA 0.482 53.506 53.050 -0.044 0.000 0.835 128 N CB 0.261 38.695 38.487 -0.089 0.000 0.989 128 N HN 0.468 nan 8.380 nan 0.000 0.478 129 D N 0.764 121.058 120.400 -0.176 0.000 2.396 129 D HA 0.146 4.785 4.640 -0.001 0.000 0.225 129 D C -0.075 176.171 176.300 -0.090 0.000 1.121 129 D CA -0.016 53.697 54.000 -0.478 0.000 0.853 129 D CB 0.634 40.739 40.800 -1.158 0.000 1.043 129 D HN 0.237 nan 8.370 nan 0.000 0.500 130 H N 0.548 119.562 119.070 -0.094 0.000 2.467 130 H HA 0.633 5.188 4.556 -0.001 0.000 0.326 130 H C 0.765 176.247 175.328 0.256 0.000 1.094 130 H CA -1.038 55.060 56.048 0.084 0.000 1.253 130 H CB 1.930 31.712 29.762 0.033 0.000 1.439 130 H HN 0.579 nan 8.280 nan 0.000 0.479 131 G N 0.595 109.599 108.800 0.340 0.000 2.329 131 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.308 131 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.308 131 G C 0.670 175.607 174.900 0.061 0.000 1.587 131 G CA -0.237 44.958 45.100 0.157 0.000 0.978 131 G HN 0.587 nan 8.290 nan 0.000 0.685 132 T N -1.571 112.964 114.554 -0.031 0.000 2.962 132 T HA -0.128 4.222 4.350 -0.001 0.000 0.270 132 T C 2.029 176.670 174.700 -0.100 0.000 1.088 132 T CA 1.987 64.066 62.100 -0.035 0.000 1.127 132 T CB -0.075 68.772 68.868 -0.035 0.000 0.883 132 T HN 0.879 nan 8.240 nan 0.000 0.493 133 Q N 0.264 119.897 119.800 -0.278 0.000 2.488 133 Q HA -0.082 4.258 4.340 -0.001 0.000 0.211 133 Q C 0.502 176.248 176.000 -0.424 0.000 0.967 133 Q CA 0.957 56.525 55.803 -0.391 0.000 0.926 133 Q CB -0.541 27.835 28.738 -0.602 0.000 0.992 133 Q HN 0.695 nan 8.270 nan 0.000 0.506 134 Y N 1.668 121.950 120.300 -0.029 0.000 2.507 134 Y HA 0.255 4.805 4.550 -0.001 0.000 0.254 134 Y C 0.655 176.571 175.900 0.027 0.000 1.171 134 Y CA -0.898 57.189 58.100 -0.022 0.000 1.238 134 Y CB 0.223 38.664 38.460 -0.032 0.000 1.148 134 Y HN 0.149 nan 8.280 nan 0.000 0.525 135 R N -0.067 120.515 120.500 0.138 0.000 2.694 135 R HA 0.282 4.622 4.340 -0.001 0.000 0.268 135 R C 0.381 176.773 176.300 0.152 0.000 1.061 135 R CA -0.168 56.012 56.100 0.133 0.000 1.133 135 R CB 0.581 30.941 30.300 0.100 0.000 1.020 135 R HN 0.061 nan 8.270 nan 0.000 0.475 136 S N 0.489 116.289 115.700 0.166 0.000 2.545 136 S HA 0.566 5.036 4.470 -0.001 0.000 0.275 136 S C -0.761 173.943 174.600 0.173 0.000 1.299 136 S CA 0.179 58.510 58.200 0.218 0.000 1.048 136 S CB 0.604 63.990 63.200 0.310 0.000 0.938 136 S HN 0.822 nan 8.310 nan 0.000 0.496 137 A N 4.349 127.263 122.820 0.156 0.000 2.599 137 A HA 0.648 4.967 4.320 -0.001 0.000 0.294 137 A C -1.511 175.828 177.584 -0.408 0.000 1.055 137 A CA -0.729 51.212 52.037 -0.162 0.000 0.683 137 A CB 0.828 19.633 19.000 -0.326 0.000 1.278 137 A HN 0.770 nan 8.150 nan 0.000 0.412 138 I N 0.781 120.980 120.570 -0.619 0.000 2.465 138 I HA 0.435 4.604 4.170 -0.001 0.000 0.291 138 I C -1.507 174.226 176.117 -0.640 0.000 1.014 138 I CA -0.470 60.500 61.300 -0.551 0.000 1.093 138 I CB 1.995 39.758 38.000 -0.394 0.000 1.267 138 I HN 0.647 nan 8.210 nan 0.000 0.431 139 Y N 5.387 125.587 120.300 -0.166 0.000 2.837 139 Y HA 0.367 4.917 4.550 -0.001 0.000 0.356 139 Y C -2.408 173.397 175.900 -0.158 0.000 1.035 139 Y CA -2.807 55.220 58.100 -0.122 0.000 1.165 139 Y CB 0.399 38.798 38.460 -0.102 0.000 1.147 139 Y HN 0.316 nan 8.280 nan 0.000 0.628 140 P HA 0.035 nan 4.420 nan 0.000 0.264 140 P C 0.502 177.753 177.300 -0.081 0.000 1.183 140 P CA 0.447 63.502 63.100 -0.076 0.000 0.763 140 P CB 1.008 32.689 31.700 -0.031 0.000 0.807 141 L N 1.190 122.322 121.223 -0.150 0.000 2.616 141 L HA 0.177 4.517 4.340 -0.001 0.000 0.229 141 L C 0.934 177.736 176.870 -0.114 0.000 1.110 141 L CA 0.448 55.214 54.840 -0.123 0.000 0.884 141 L CB 0.069 42.038 42.059 -0.149 0.000 1.115 141 L HN 0.487 nan 8.230 nan 0.000 0.481 142 T N -6.539 107.934 114.554 -0.134 0.000 2.843 142 T HA 0.369 4.719 4.350 -0.001 0.000 0.302 142 T C -2.467 172.184 174.700 -0.082 0.000 1.232 142 T CA -1.562 60.475 62.100 -0.105 0.000 1.009 142 T CB 1.840 70.632 68.868 -0.126 0.000 1.254 142 T HN -0.383 nan 8.240 nan 0.000 0.504 143 P HA -0.014 nan 4.420 nan 0.000 0.218 143 P C 1.086 178.373 177.300 -0.022 0.000 1.149 143 P CA 1.026 64.112 63.100 -0.024 0.000 0.817 143 P CB 0.113 31.804 31.700 -0.014 0.000 0.785 144 E N -0.291 119.884 120.200 -0.042 0.000 2.051 144 E HA -0.192 4.158 4.350 -0.001 0.000 0.192 144 E C 2.170 178.749 176.600 -0.036 0.000 0.991 144 E CA 1.284 57.667 56.400 -0.028 0.000 0.799 144 E CB -0.917 28.758 29.700 -0.042 0.000 0.748 144 E HN 0.380 nan 8.360 nan 0.000 0.449 145 Q N 0.147 119.847 119.800 -0.167 0.000 2.084 145 Q HA -0.199 4.141 4.340 -0.001 0.000 0.202 145 Q C 1.882 177.897 176.000 0.026 0.000 0.978 145 Q CA 1.507 57.127 55.803 -0.305 0.000 0.844 145 Q CB -0.186 28.122 28.738 -0.718 0.000 0.898 145 Q HN 0.287 nan 8.270 nan 0.000 0.426 146 D N 0.429 120.829 120.400 -0.001 0.000 2.104 146 D HA -0.173 4.467 4.640 -0.001 0.000 0.194 146 D C 1.795 178.153 176.300 0.097 0.000 0.994 146 D CA 1.628 55.660 54.000 0.054 0.000 0.830 146 D CB -0.046 40.770 40.800 0.027 0.000 0.959 146 D HN 0.235 nan 8.370 nan 0.000 0.452 147 A N 0.520 123.389 122.820 0.082 0.000 1.858 147 A HA 0.020 4.340 4.320 -0.001 0.000 0.216 147 A C 2.427 180.093 177.584 0.136 0.000 1.190 147 A CA 2.463 54.556 52.037 0.093 0.000 0.617 147 A CB -1.278 17.764 19.000 0.070 0.000 0.827 147 A HN 0.343 nan 8.150 nan 0.000 0.443 148 A N -0.256 122.673 122.820 0.182 0.000 1.902 148 A HA 0.142 4.462 4.320 -0.001 0.000 0.217 148 A C 2.509 180.246 177.584 0.255 0.000 1.181 148 A CA 2.231 54.408 52.037 0.234 0.000 0.623 148 A CB -1.030 18.175 19.000 0.342 0.000 0.818 148 A HN 1.073 nan 8.150 nan 0.000 0.443 149 A N -0.165 122.841 122.820 0.309 0.000 1.877 149 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 149 A C 2.251 179.993 177.584 0.263 0.000 1.186 149 A CA 1.572 53.776 52.037 0.279 0.000 0.620 149 A CB -0.469 18.682 19.000 0.251 0.000 0.822 149 A HN 0.545 nan 8.150 nan 0.000 0.443 150 R N -0.567 120.050 120.500 0.196 0.000 2.115 150 R HA -0.022 4.318 4.340 -0.001 0.000 0.230 150 R C 2.438 178.824 176.300 0.142 0.000 1.111 150 R CA 1.057 57.256 56.100 0.165 0.000 0.976 150 R CB -0.416 29.956 30.300 0.120 0.000 0.870 150 R HN 0.522 nan 8.270 nan 0.000 0.445 151 A N 1.114 124.015 122.820 0.133 0.000 1.873 151 A HA -0.184 4.135 4.320 -0.001 0.000 0.215 151 A C 2.215 179.852 177.584 0.089 0.000 1.186 151 A CA 1.880 53.976 52.037 0.099 0.000 0.616 151 A CB -0.620 18.438 19.000 0.097 0.000 0.823 151 A HN 0.425 nan 8.150 nan 0.000 0.442 152 S N -0.174 115.614 115.700 0.145 0.000 2.419 152 S HA -0.109 4.361 4.470 -0.001 0.000 0.233 152 S C 1.918 176.480 174.600 -0.063 0.000 1.016 152 S CA 1.276 59.550 58.200 0.124 0.000 0.974 152 S CB -0.678 62.723 63.200 0.334 0.000 0.786 152 S HN 0.502 nan 8.310 nan 0.000 0.492 153 L N 1.101 122.367 121.223 0.070 0.000 2.056 153 L HA -0.068 4.272 4.340 -0.001 0.000 0.207 153 L C 2.672 179.439 176.870 -0.171 0.000 1.078 153 L CA 1.719 56.490 54.840 -0.114 0.000 0.749 153 L CB -0.379 41.813 42.059 0.221 0.000 0.901 153 L HN 0.338 nan 8.230 nan 0.000 0.433 154 E N -0.427 119.744 120.200 -0.048 0.000 2.051 154 E HA -0.229 4.120 4.350 -0.001 0.000 0.192 154 E C 2.279 178.829 176.600 -0.084 0.000 0.991 154 E CA 1.144 57.519 56.400 -0.042 0.000 0.799 154 E CB -0.030 29.671 29.700 0.001 0.000 0.748 154 E HN 0.483 nan 8.360 nan 0.000 0.449 155 R N -0.075 120.375 120.500 -0.083 0.000 2.073 155 R HA -0.143 4.197 4.340 -0.001 0.000 0.234 155 R C 2.268 178.475 176.300 -0.155 0.000 1.134 155 R CA 1.210 57.257 56.100 -0.090 0.000 0.952 155 R CB -0.435 29.837 30.300 -0.047 0.000 0.850 155 R HN 0.163 nan 8.270 nan 0.000 0.433 156 F N 2.051 121.743 119.950 -0.430 0.000 2.186 156 F HA -0.170 4.356 4.527 -0.001 0.000 0.299 156 F C 2.618 178.192 175.800 -0.377 0.000 1.090 156 F CA 1.363 59.047 58.000 -0.527 0.000 1.307 156 F CB -0.037 38.298 39.000 -1.107 0.000 1.019 156 F HN -0.056 nan 8.300 nan 0.000 0.489 157 Q N 0.164 119.815 119.800 -0.249 0.000 2.096 157 Q HA -0.172 4.168 4.340 -0.001 0.000 0.204 157 Q C 2.459 178.340 176.000 -0.198 0.000 0.982 157 Q CA 1.597 57.289 55.803 -0.185 0.000 0.850 157 Q CB -0.765 27.921 28.738 -0.088 0.000 0.901 157 Q HN 0.492 nan 8.270 nan 0.000 0.422 158 A N 0.495 123.207 122.820 -0.181 0.000 1.898 158 A HA -0.041 4.278 4.320 -0.001 0.000 0.216 158 A C 2.299 179.759 177.584 -0.207 0.000 1.181 158 A CA 1.750 53.696 52.037 -0.152 0.000 0.620 158 A CB -0.675 18.259 19.000 -0.110 0.000 0.819 158 A HN 0.377 nan 8.150 nan 0.000 0.442 159 A N -0.296 122.344 122.820 -0.301 0.000 1.908 159 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 159 A C 2.272 179.628 177.584 -0.380 0.000 1.181 159 A CA 1.961 53.787 52.037 -0.351 0.000 0.627 159 A CB -0.594 18.117 19.000 -0.482 0.000 0.818 159 A HN 0.547 nan 8.150 nan 0.000 0.445 160 M N -1.446 117.862 119.600 -0.488 0.000 2.086 160 M HA -0.139 4.341 4.480 -0.001 0.000 0.261 160 M C 2.224 178.399 176.300 -0.208 0.000 1.067 160 M CA 1.640 56.720 55.300 -0.367 0.000 1.116 160 M CB -0.479 31.918 32.600 -0.339 0.000 1.348 160 M HN 0.449 nan 8.290 nan 0.000 0.407 161 L N 0.847 121.968 121.223 -0.171 0.000 2.042 161 L HA -0.104 4.236 4.340 -0.001 0.000 0.210 161 L C 2.509 179.319 176.870 -0.101 0.000 1.076 161 L CA 2.096 56.871 54.840 -0.109 0.000 0.749 161 L CB -0.839 41.168 42.059 -0.086 0.000 0.893 161 L HN 0.236 nan 8.230 nan 0.000 0.432 162 A N -0.945 121.804 122.820 -0.118 0.000 2.125 162 A HA 0.100 4.419 4.320 -0.001 0.000 0.219 162 A C 1.994 179.523 177.584 -0.092 0.000 1.156 162 A CA 1.272 53.251 52.037 -0.097 0.000 0.671 162 A CB -0.840 18.098 19.000 -0.103 0.000 0.794 162 A HN 0.522 nan 8.150 nan 0.000 0.459 163 A N -1.386 121.367 122.820 -0.111 0.000 2.545 163 A HA 0.464 4.784 4.320 -0.001 0.000 0.277 163 A C 0.345 177.883 177.584 -0.077 0.000 1.301 163 A CA 0.603 52.583 52.037 -0.095 0.000 0.935 163 A CB -0.213 18.718 19.000 -0.116 0.000 1.093 163 A HN 0.361 nan 8.150 nan 0.000 0.519 164 D N -0.697 119.661 120.400 -0.070 0.000 3.077 164 D HA -0.131 4.508 4.640 -0.001 0.000 0.212 164 D C -0.238 176.029 176.300 -0.054 0.000 1.125 164 D CA 1.510 55.478 54.000 -0.054 0.000 0.970 164 D CB -0.806 39.968 40.800 -0.043 0.000 1.110 164 D HN 0.518 nan 8.370 nan 0.000 0.419 165 D N 0.641 120.998 120.400 -0.071 0.000 2.479 165 D HA 0.130 4.769 4.640 -0.001 0.000 0.218 165 D C 0.242 176.507 176.300 -0.059 0.000 1.131 165 D CA -0.305 53.656 54.000 -0.065 0.000 0.916 165 D CB 0.368 41.115 40.800 -0.087 0.000 1.022 165 D HN 0.202 nan 8.370 nan 0.000 0.515 166 D N 1.726 122.106 120.400 -0.035 0.000 2.319 166 D HA -0.009 4.631 4.640 -0.001 0.000 0.230 166 D C 0.445 176.749 176.300 0.007 0.000 1.094 166 D CA -0.226 53.762 54.000 -0.020 0.000 0.856 166 D CB -0.071 40.720 40.800 -0.015 0.000 0.915 166 D HN 0.160 nan 8.370 nan 0.000 0.517 167 R N 0.084 120.588 120.500 0.007 0.000 2.643 167 R HA 0.213 4.552 4.340 -0.001 0.000 0.270 167 R C -0.080 176.266 176.300 0.077 0.000 1.061 167 R CA -0.431 55.692 56.100 0.038 0.000 1.107 167 R CB 0.257 30.569 30.300 0.020 0.000 0.999 167 R HN 0.240 nan 8.270 nan 0.000 0.460 168 H N 2.152 121.228 119.070 0.009 0.000 2.646 168 H HA 0.178 4.734 4.556 -0.001 0.000 0.325 168 H C -0.092 175.266 175.328 0.050 0.000 1.075 168 H CA -0.300 55.761 56.048 0.023 0.000 1.421 168 H CB 0.467 30.243 29.762 0.024 0.000 1.461 168 H HN 0.394 nan 8.280 nan 0.000 0.525 169 I N 4.647 124.945 120.570 -0.454 0.000 2.598 169 I HA -0.063 4.106 4.170 -0.001 0.000 0.284 169 I C 1.196 177.074 176.117 -0.398 0.000 1.140 169 I CA 0.556 61.693 61.300 -0.273 0.000 1.420 169 I CB 1.091 39.039 38.000 -0.086 0.000 1.387 169 I HN 0.831 nan 8.210 nan 0.000 0.553 170 T N -0.138 114.357 114.554 -0.098 0.000 3.086 170 T HA 0.036 4.385 4.350 -0.001 0.000 0.250 170 T C 0.807 175.548 174.700 0.069 0.000 1.074 170 T CA -0.274 61.819 62.100 -0.011 0.000 0.988 170 T CB -0.371 68.522 68.868 0.042 0.000 0.988 170 T HN 0.541 nan 8.240 nan 0.000 0.530 171 T N 3.592 118.226 114.554 0.134 0.000 2.866 171 T HA 0.069 4.419 4.350 -0.001 0.000 0.293 171 T C 0.032 174.814 174.700 0.137 0.000 1.005 171 T CA 0.455 62.676 62.100 0.201 0.000 1.162 171 T CB 0.347 69.443 68.868 0.379 0.000 0.968 171 T HN 0.461 nan 8.240 nan 0.000 0.530 172 E N 2.390 122.631 120.200 0.070 0.000 2.216 172 E HA 0.438 4.788 4.350 -0.001 0.000 0.279 172 E C -0.298 176.255 176.600 -0.079 0.000 0.997 172 E CA -0.468 55.945 56.400 0.021 0.000 0.817 172 E CB 1.237 30.951 29.700 0.024 0.000 1.096 172 E HN 0.520 nan 8.360 nan 0.000 0.393 173 I N 2.608 123.163 120.570 -0.025 0.000 2.439 173 I HA 0.501 4.670 4.170 -0.001 0.000 0.283 173 I C -0.600 175.517 176.117 0.001 0.000 1.023 173 I CA -0.493 60.773 61.300 -0.056 0.000 1.100 173 I CB 1.483 39.501 38.000 0.030 0.000 1.238 173 I HN 0.470 nan 8.210 nan 0.000 0.445 174 A N 4.869 127.694 122.820 0.008 0.000 2.498 174 A HA 0.668 4.988 4.320 -0.001 0.000 0.298 174 A C -0.801 176.884 177.584 0.168 0.000 1.075 174 A CA -0.797 51.312 52.037 0.121 0.000 0.714 174 A CB 1.231 20.348 19.000 0.195 0.000 1.299 174 A HN 0.607 nan 8.150 nan 0.000 0.407 175 N N 1.202 119.974 118.700 0.120 0.000 2.412 175 N HA 0.345 5.084 4.740 -0.001 0.000 0.254 175 N C 0.408 175.992 175.510 0.124 0.000 1.232 175 N CA 0.860 53.965 53.050 0.092 0.000 0.880 175 N CB 0.620 39.139 38.487 0.055 0.000 1.076 175 N HN 0.883 nan 8.380 nan 0.000 0.458 176 A N 1.570 124.442 122.820 0.088 0.000 2.540 176 A HA 0.337 4.657 4.320 -0.001 0.000 0.239 176 A C 0.839 178.405 177.584 -0.029 0.000 1.061 176 A CA -0.033 52.023 52.037 0.032 0.000 0.758 176 A CB -0.294 18.696 19.000 -0.016 0.000 0.991 176 A HN 0.725 nan 8.150 nan 0.000 0.502 177 T N 0.439 114.935 114.554 -0.097 0.000 2.870 177 T HA 0.704 5.054 4.350 -0.001 0.000 0.277 177 T C -2.803 171.815 174.700 -0.137 0.000 1.000 177 T CA -1.923 60.131 62.100 -0.077 0.000 0.982 177 T CB 0.261 69.104 68.868 -0.042 0.000 1.249 177 T HN 0.389 nan 8.240 nan 0.000 0.589 178 P HA 0.178 nan 4.420 nan 0.000 0.263 178 P C -1.323 175.667 177.300 -0.517 0.000 1.175 178 P CA -0.039 62.851 63.100 -0.351 0.000 0.761 178 P CB -0.037 31.385 31.700 -0.464 0.000 0.794 179 F N 4.615 124.234 119.950 -0.552 0.000 2.385 179 F HA 0.371 4.898 4.527 -0.001 0.000 0.360 179 F C -0.796 174.702 175.800 -0.503 0.000 1.122 179 F CA -0.637 57.072 58.000 -0.484 0.000 1.090 179 F CB 0.304 39.084 39.000 -0.367 0.000 1.150 179 F HN 0.226 nan 8.300 nan 0.000 0.472 180 Y N 5.685 125.600 120.300 -0.640 0.000 2.341 180 Y HA 0.301 4.850 4.550 -0.001 0.000 0.340 180 Y C -0.547 175.006 175.900 -0.578 0.000 0.997 180 Y CA -0.772 57.115 58.100 -0.355 0.000 1.149 180 Y CB 0.242 38.578 38.460 -0.206 0.000 1.171 180 Y HN 0.437 nan 8.280 nan 0.000 0.494 181 Y N 1.697 121.905 120.300 -0.154 0.000 2.497 181 Y HA 0.332 4.882 4.550 -0.001 0.000 0.334 181 Y C 0.775 176.566 175.900 -0.181 0.000 1.199 181 Y CA -0.214 57.794 58.100 -0.153 0.000 1.425 181 Y CB 0.421 38.904 38.460 0.038 0.000 1.291 181 Y HN 0.698 nan 8.280 nan 0.000 0.562 182 A N 2.653 125.344 122.820 -0.216 0.000 2.287 182 A HA 0.387 4.707 4.320 -0.001 0.000 0.273 182 A C -0.073 177.599 177.584 0.146 0.000 1.091 182 A CA -0.882 51.051 52.037 -0.173 0.000 0.817 182 A CB 0.144 18.863 19.000 -0.468 0.000 1.069 182 A HN 0.769 nan 8.150 nan 0.000 0.492 183 E N 0.011 120.396 120.200 0.308 0.000 2.459 183 E HA 0.005 4.354 4.350 -0.001 0.000 0.264 183 E C 0.488 177.186 176.600 0.163 0.000 1.055 183 E CA 0.807 57.355 56.400 0.247 0.000 0.957 183 E CB 0.334 30.202 29.700 0.280 0.000 0.952 183 E HN 0.732 nan 8.360 nan 0.000 0.448 184 D N 1.383 121.839 120.400 0.094 0.000 2.116 184 D HA -0.214 4.425 4.640 -0.001 0.000 0.193 184 D C 0.825 177.142 176.300 0.028 0.000 0.998 184 D CA 1.489 55.518 54.000 0.048 0.000 0.836 184 D CB 0.140 40.952 40.800 0.020 0.000 0.951 184 D HN 0.436 nan 8.370 nan 0.000 0.449 185 D N -1.043 119.356 120.400 -0.002 0.000 2.265 185 D HA -0.148 4.492 4.640 -0.001 0.000 0.208 185 D C 1.647 177.954 176.300 0.013 0.000 0.977 185 D CA 0.801 54.779 54.000 -0.037 0.000 0.871 185 D CB -0.123 40.621 40.800 -0.094 0.000 0.925 185 D HN 0.521 nan 8.370 nan 0.000 0.485 186 H N 0.276 119.418 119.070 0.119 0.000 2.482 186 H HA 0.071 4.626 4.556 -0.001 0.000 0.286 186 H C 0.668 176.045 175.328 0.082 0.000 1.017 186 H CA 0.452 56.597 56.048 0.161 0.000 1.322 186 H CB 0.318 30.149 29.762 0.114 0.000 1.426 186 H HN 0.123 nan 8.280 nan 0.000 0.546 187 Q N 1.730 121.601 119.800 0.119 0.000 2.255 187 Q HA -0.017 4.322 4.340 -0.001 0.000 0.280 187 Q C 0.231 176.223 176.000 -0.012 0.000 1.068 187 Q CA 0.175 55.994 55.803 0.027 0.000 0.911 187 Q CB 0.528 29.261 28.738 -0.008 0.000 1.157 187 Q HN 0.331 nan 8.270 nan 0.000 0.380 188 Q N 0.564 120.372 119.800 0.014 0.000 2.435 188 Q HA -0.288 4.051 4.340 -0.001 0.000 0.286 188 Q C 0.237 176.288 176.000 0.086 0.000 1.229 188 Q CA 0.769 56.528 55.803 -0.072 0.000 0.884 188 Q CB -2.352 26.022 28.738 -0.607 0.000 1.245 188 Q HN 0.726 nan 8.270 nan 0.000 0.488 189 Y N 0.270 120.584 120.300 0.024 0.000 2.069 189 Y HA -0.301 4.249 4.550 -0.001 0.000 0.278 189 Y C 1.461 177.277 175.900 -0.141 0.000 1.175 189 Y CA 2.584 60.570 58.100 -0.189 0.000 1.134 189 Y CB -0.140 37.963 38.460 -0.594 0.000 0.965 189 Y HN 0.428 nan 8.280 nan 0.000 0.498 190 L N -1.012 120.286 121.223 0.126 0.000 2.201 190 L HA -0.222 4.117 4.340 -0.001 0.000 0.212 190 L C 2.325 179.261 176.870 0.110 0.000 1.105 190 L CA 1.583 56.477 54.840 0.090 0.000 0.775 190 L CB -0.652 41.576 42.059 0.281 0.000 0.913 190 L HN 0.332 nan 8.230 nan 0.000 0.440 191 H N 0.376 119.521 119.070 0.125 0.000 2.428 191 H HA 0.037 4.592 4.556 -0.001 0.000 0.296 191 H C 1.076 176.325 175.328 -0.132 0.000 1.062 191 H CA 0.828 56.881 56.048 0.009 0.000 1.350 191 H CB 0.276 29.923 29.762 -0.192 0.000 1.403 191 H HN 0.157 nan 8.280 nan 0.000 0.533 192 K N 0.000 120.265 120.400 -0.225 0.000 2.780 192 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 192 K CA 0.000 56.104 56.287 -0.305 0.000 0.838 192 K CB 0.000 32.335 32.500 -0.275 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543