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 1m0i_1_B DATA FIRST_RESID 17 DATA SEQUENCE SGLEDKVSKQ LESKGIKFEY EEWKVPYVIP ASNHTYTPDF LLPNGIFVET DATA SEQUENCE KGLWESDDRK KHLLIREQHP ELDIRIVFSS SRTKLYKGSP TSYGEFCEKH DATA SEQUENCE GIKFADKLIP AEWIKEPKKE VPFDRLKRK 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.600 174.600 0.001 0.000 1.055 17 S CA 0.000 58.208 58.200 0.014 0.000 1.107 17 S CB 0.000 63.215 63.200 0.025 0.000 0.593 18 G N 1.834 110.633 108.800 -0.002 0.000 2.408 18 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.217 18 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.217 18 G C 1.221 176.112 174.900 -0.015 0.000 1.150 18 G CA 1.036 46.131 45.100 -0.009 0.000 0.776 18 G HN 0.612 nan 8.290 nan 0.000 0.542 19 L N 0.865 122.082 121.223 -0.010 0.000 2.027 19 L HA 0.047 4.387 4.340 -0.000 0.000 0.206 19 L C 2.719 179.574 176.870 -0.024 0.000 1.074 19 L CA 1.853 56.684 54.840 -0.015 0.000 0.745 19 L CB -0.633 41.423 42.059 -0.006 0.000 0.898 19 L HN 0.375 nan 8.230 nan 0.000 0.433 20 E N -1.028 119.165 120.200 -0.011 0.000 2.150 20 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 20 E C 1.654 178.203 176.600 -0.085 0.000 0.985 20 E CA 1.212 57.598 56.400 -0.024 0.000 0.814 20 E CB -0.134 29.588 29.700 0.036 0.000 0.752 20 E HN 0.620 nan 8.360 nan 0.000 0.466 21 D N 1.180 121.542 120.400 -0.062 0.000 2.103 21 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 21 D C 1.766 178.026 176.300 -0.068 0.000 0.978 21 D CA 1.187 55.146 54.000 -0.069 0.000 0.829 21 D CB 0.177 40.952 40.800 -0.042 0.000 0.981 21 D HN -0.063 nan 8.370 nan 0.000 0.464 22 K N -0.252 120.116 120.400 -0.054 0.000 2.057 22 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 22 K C 2.166 178.723 176.600 -0.071 0.000 1.049 22 K CA 0.955 57.212 56.287 -0.050 0.000 0.931 22 K CB -0.081 32.397 32.500 -0.036 0.000 0.714 22 K HN 0.060 nan 8.250 nan 0.000 0.440 23 V N 1.565 121.424 119.914 -0.092 0.000 2.358 23 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 23 V C 2.333 178.301 176.094 -0.211 0.000 1.047 23 V CA 2.234 64.456 62.300 -0.130 0.000 1.035 23 V CB -0.403 31.344 31.823 -0.127 0.000 0.658 23 V HN 0.429 nan 8.190 nan 0.000 0.452 24 S N -0.498 115.053 115.700 -0.248 0.000 2.428 24 S HA -0.169 4.301 4.470 -0.000 0.000 0.230 24 S C 1.907 176.442 174.600 -0.109 0.000 1.014 24 S CA 1.062 59.062 58.200 -0.334 0.000 0.957 24 S CB -0.312 62.725 63.200 -0.273 0.000 0.784 24 S HN 0.581 nan 8.310 nan 0.000 0.499 25 K N 1.206 121.564 120.400 -0.069 0.000 2.057 25 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 25 K C 2.599 179.190 176.600 -0.015 0.000 1.050 25 K CA 1.310 57.585 56.287 -0.019 0.000 0.935 25 K CB -0.251 32.237 32.500 -0.021 0.000 0.715 25 K HN 0.546 nan 8.250 nan 0.000 0.439 26 Q N 1.271 121.046 119.800 -0.042 0.000 2.096 26 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 26 Q C 2.041 178.032 176.000 -0.016 0.000 0.982 26 Q CA 1.435 57.220 55.803 -0.031 0.000 0.850 26 Q CB -0.114 28.598 28.738 -0.044 0.000 0.901 26 Q HN 0.309 nan 8.270 nan 0.000 0.422 27 L N 0.395 121.592 121.223 -0.044 0.000 1.994 27 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 27 L C 2.450 179.396 176.870 0.127 0.000 1.071 27 L CA 1.747 56.597 54.840 0.018 0.000 0.745 27 L CB -0.474 41.522 42.059 -0.105 0.000 0.892 27 L HN 0.282 nan 8.230 nan 0.000 0.431 28 E N -0.050 120.249 120.200 0.166 0.000 2.118 28 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 28 E C 2.256 178.903 176.600 0.078 0.000 0.992 28 E CA 1.609 58.101 56.400 0.153 0.000 0.804 28 E CB -0.112 29.669 29.700 0.135 0.000 0.741 28 E HN 0.528 nan 8.360 nan 0.000 0.458 29 S N 0.427 116.158 115.700 0.052 0.000 2.423 29 S HA -0.055 4.415 4.470 -0.000 0.000 0.231 29 S C 1.605 176.223 174.600 0.031 0.000 1.014 29 S CA 0.709 58.928 58.200 0.031 0.000 0.965 29 S CB 0.117 63.328 63.200 0.018 0.000 0.785 29 S HN -0.011 nan 8.310 nan 0.000 0.495 30 K N 0.828 121.251 120.400 0.039 0.000 2.387 30 K HA 0.291 4.611 4.320 -0.000 0.000 0.198 30 K C 1.221 177.848 176.600 0.045 0.000 1.022 30 K CA 0.505 56.813 56.287 0.035 0.000 1.128 30 K CB -0.117 32.402 32.500 0.031 0.000 0.853 30 K HN 0.575 nan 8.250 nan 0.000 0.523 31 G N 1.948 110.781 108.800 0.055 0.000 2.153 31 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.252 31 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.252 31 G C 0.123 175.066 174.900 0.071 0.000 0.994 31 G CA -0.175 44.957 45.100 0.052 0.000 0.698 31 G HN 0.204 nan 8.290 nan 0.000 0.521 32 I N 0.655 121.294 120.570 0.114 0.000 2.379 32 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 32 I C 0.850 177.085 176.117 0.196 0.000 1.063 32 I CA -0.620 60.770 61.300 0.151 0.000 1.351 32 I CB 1.028 39.131 38.000 0.171 0.000 1.410 32 I HN 0.132 nan 8.210 nan 0.000 0.505 33 K N 7.920 128.379 120.400 0.098 0.000 2.316 33 K HA 0.325 4.645 4.320 -0.000 0.000 0.289 33 K C -0.936 175.716 176.600 0.085 0.000 1.070 33 K CA -0.232 56.054 56.287 -0.001 0.000 0.928 33 K CB 0.333 32.826 32.500 -0.012 0.000 1.039 33 K HN 0.454 nan 8.250 nan 0.000 0.480 34 F N 0.854 120.837 119.950 0.055 0.000 2.577 34 F HA 0.488 5.015 4.527 -0.000 0.000 0.318 34 F C -0.754 175.110 175.800 0.108 0.000 1.065 34 F CA -1.182 56.865 58.000 0.080 0.000 0.929 34 F CB 1.118 40.162 39.000 0.073 0.000 1.237 34 F HN 0.319 nan 8.300 nan 0.000 0.468 35 E N 1.696 122.096 120.200 0.334 0.000 2.175 35 E HA 0.207 4.557 4.350 -0.000 0.000 0.278 35 E C -1.966 174.903 176.600 0.448 0.000 0.969 35 E CA -0.878 55.682 56.400 0.266 0.000 0.796 35 E CB 2.067 31.920 29.700 0.255 0.000 1.104 35 E HN 0.692 nan 8.360 nan 0.000 0.395 36 Y N 2.235 122.673 120.300 0.231 0.000 2.331 36 Y HA 0.094 4.644 4.550 -0.000 0.000 0.338 36 Y C -0.144 175.819 175.900 0.105 0.000 0.976 36 Y CA -0.911 57.326 58.100 0.229 0.000 1.137 36 Y CB 0.528 39.157 38.460 0.280 0.000 1.172 36 Y HN 0.646 nan 8.280 nan 0.000 0.478 37 E N 3.305 123.295 120.200 -0.351 0.000 2.269 37 E HA -0.330 4.020 4.350 -0.000 0.000 0.223 37 E C 0.325 176.812 176.600 -0.188 0.000 1.244 37 E CA 0.905 57.094 56.400 -0.353 0.000 0.713 37 E CB -0.489 28.845 29.700 -0.610 0.000 1.178 37 E HN 0.722 nan 8.360 nan 0.000 0.370 38 E N -0.675 119.450 120.200 -0.124 0.000 2.415 38 E HA 0.091 4.441 4.350 -0.000 0.000 0.197 38 E C -0.435 175.830 176.600 -0.558 0.000 1.007 38 E CA 0.711 56.904 56.400 -0.345 0.000 0.890 38 E CB 0.484 29.968 29.700 -0.360 0.000 0.891 38 E HN 0.361 nan 8.360 nan 0.000 0.496 39 W N 0.864 122.154 121.300 -0.016 0.000 2.785 39 W HA 0.473 5.133 4.660 0.000 0.000 0.333 39 W C -0.467 176.047 176.519 -0.010 0.000 1.062 39 W CA -0.961 56.380 57.345 -0.007 0.000 1.233 39 W CB 1.355 30.817 29.460 0.003 0.000 1.413 39 W HN -0.414 nan 8.180 nan 0.000 0.489 40 K N 2.473 123.040 120.400 0.279 0.000 2.213 40 K HA 0.533 4.853 4.320 -0.000 0.000 0.270 40 K C -0.883 175.822 176.600 0.175 0.000 1.002 40 K CA -0.889 55.500 56.287 0.169 0.000 0.868 40 K CB 2.072 34.640 32.500 0.113 0.000 1.093 40 K HN 0.211 nan 8.250 nan 0.000 0.454 41 V N 5.213 125.212 119.914 0.141 0.000 2.370 41 V HA 0.238 4.358 4.120 -0.000 0.000 0.279 41 V C -2.015 174.187 176.094 0.180 0.000 1.029 41 V CA -1.670 60.703 62.300 0.122 0.000 0.870 41 V CB 0.900 32.766 31.823 0.072 0.000 0.984 41 V HN 0.683 nan 8.190 nan 0.000 0.451 42 P HA 0.613 nan 4.420 nan 0.000 0.286 42 P C -1.348 176.100 177.300 0.246 0.000 1.261 42 P CA -0.357 62.837 63.100 0.157 0.000 0.821 42 P CB 0.613 32.359 31.700 0.077 0.000 1.013 43 Y N -1.641 118.664 120.300 0.008 0.000 2.670 43 Y HA 0.733 5.283 4.550 -0.000 0.000 0.334 43 Y C -1.843 174.059 175.900 0.004 0.000 1.185 43 Y CA -1.430 56.673 58.100 0.005 0.000 1.053 43 Y CB 0.712 39.174 38.460 0.003 0.000 1.298 43 Y HN 0.088 nan 8.280 nan 0.000 0.459 44 V N 3.349 123.277 119.914 0.024 0.000 2.540 44 V HA 0.398 4.518 4.120 -0.000 0.000 0.302 44 V C -0.231 175.869 176.094 0.011 0.000 1.035 44 V CA -0.838 61.415 62.300 -0.077 0.000 0.873 44 V CB 1.734 33.547 31.823 -0.017 0.000 0.992 44 V HN 0.687 nan 8.190 nan 0.000 0.428 45 I N 6.334 126.870 120.570 -0.057 0.000 2.337 45 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 45 I C -1.796 174.330 176.117 0.015 0.000 1.046 45 I CA -1.480 59.836 61.300 0.027 0.000 1.324 45 I CB 1.497 39.502 38.000 0.009 0.000 1.409 45 I HN 0.488 nan 8.210 nan 0.000 0.494 46 P HA 0.114 nan 4.420 nan 0.000 0.268 46 P C -0.337 176.974 177.300 0.017 0.000 1.208 46 P CA -0.408 62.704 63.100 0.020 0.000 0.777 46 P CB 0.491 32.204 31.700 0.022 0.000 0.875 47 A N 2.049 124.874 122.820 0.009 0.000 2.483 47 A HA 0.452 4.772 4.320 -0.000 0.000 0.238 47 A C 0.450 178.039 177.584 0.008 0.000 1.070 47 A CA 0.165 52.210 52.037 0.012 0.000 0.770 47 A CB -0.462 18.539 19.000 0.003 0.000 1.008 47 A HN 0.606 nan 8.150 nan 0.000 0.497 48 S N 1.420 117.134 115.700 0.024 0.000 2.542 48 S HA 0.583 5.053 4.470 -0.000 0.000 0.293 48 S C -0.739 173.765 174.600 -0.160 0.000 1.089 48 S CA -1.023 57.147 58.200 -0.049 0.000 0.961 48 S CB 1.250 64.483 63.200 0.056 0.000 1.062 48 S HN 0.707 nan 8.310 nan 0.000 0.483 49 N N 1.043 119.527 118.700 -0.359 0.000 2.408 49 N HA 0.612 5.352 4.740 -0.000 0.000 0.280 49 N C -1.079 174.088 175.510 -0.572 0.000 1.002 49 N CA -0.576 52.290 53.050 -0.308 0.000 0.907 49 N CB 0.906 39.297 38.487 -0.159 0.000 1.161 49 N HN 0.665 nan 8.380 nan 0.000 0.488 50 H N -0.810 118.273 119.070 0.022 0.000 2.960 50 H HA 0.643 5.199 4.556 -0.000 0.000 0.303 50 H C -0.508 174.841 175.328 0.034 0.000 1.412 50 H CA -0.779 55.285 56.048 0.027 0.000 1.227 50 H CB 1.701 31.480 29.762 0.029 0.000 1.912 50 H HN 0.490 nan 8.280 nan 0.000 0.583 51 T N -1.643 113.026 114.554 0.193 0.000 2.933 51 T HA 0.420 4.770 4.350 -0.000 0.000 0.305 51 T C -1.832 172.954 174.700 0.144 0.000 1.092 51 T CA -0.878 61.291 62.100 0.115 0.000 1.008 51 T CB 1.329 70.228 68.868 0.051 0.000 1.102 51 T HN 0.549 nan 8.240 nan 0.000 0.469 52 Y N 1.514 121.787 120.300 -0.044 0.000 2.393 52 Y HA 0.649 5.199 4.550 -0.000 0.000 0.341 52 Y C -0.757 175.089 175.900 -0.089 0.000 0.988 52 Y CA -0.875 57.182 58.100 -0.070 0.000 1.078 52 Y CB 2.114 40.500 38.460 -0.123 0.000 1.203 52 Y HN 0.830 nan 8.280 nan 0.000 0.453 53 T N 9.047 123.261 114.554 -0.567 0.000 2.947 53 T HA 0.353 4.703 4.350 -0.000 0.000 0.337 53 T C -2.681 171.558 174.700 -0.769 0.000 1.139 53 T CA -1.285 60.481 62.100 -0.556 0.000 0.992 53 T CB 0.645 69.376 68.868 -0.229 0.000 1.043 53 T HN 0.456 nan 8.240 nan 0.000 0.498 54 P HA 0.129 nan 4.420 nan 0.000 0.267 54 P C 0.605 177.819 177.300 -0.144 0.000 1.200 54 P CA -0.264 62.568 63.100 -0.446 0.000 0.772 54 P CB 0.742 32.353 31.700 -0.149 0.000 0.855 55 D N 0.936 121.312 120.400 -0.040 0.000 2.097 55 D HA -0.040 4.599 4.640 -0.000 0.000 0.197 55 D C 0.404 176.456 176.300 -0.414 0.000 0.984 55 D CA 1.698 55.562 54.000 -0.227 0.000 0.826 55 D CB -0.076 40.622 40.800 -0.170 0.000 0.973 55 D HN 0.311 nan 8.370 nan 0.000 0.460 56 F N -0.547 119.454 119.950 0.085 0.000 2.593 56 F HA 0.462 4.989 4.527 -0.000 0.000 0.320 56 F C -0.411 175.420 175.800 0.051 0.000 1.060 56 F CA -1.249 56.788 58.000 0.062 0.000 0.940 56 F CB 1.784 40.813 39.000 0.049 0.000 1.268 56 F HN -0.323 nan 8.300 nan 0.000 0.475 57 L N 3.336 124.639 121.223 0.132 0.000 2.404 57 L HA 0.598 4.938 4.340 -0.000 0.000 0.272 57 L C -1.347 175.478 176.870 -0.075 0.000 0.980 57 L CA -0.413 54.311 54.840 -0.194 0.000 0.836 57 L CB 1.060 42.879 42.059 -0.401 0.000 1.238 57 L HN 0.531 nan 8.230 nan 0.000 0.408 58 L N 6.119 127.294 121.223 -0.081 0.000 2.456 58 L HA 0.415 4.755 4.340 -0.000 0.000 0.257 58 L C -1.244 175.597 176.870 -0.050 0.000 1.162 58 L CA -1.527 53.297 54.840 -0.027 0.000 0.808 58 L CB 0.235 42.294 42.059 -0.000 0.000 1.136 58 L HN 0.464 nan 8.230 nan 0.000 0.466 59 P HA -0.136 nan 4.420 nan 0.000 0.216 59 P C 0.631 177.922 177.300 -0.015 0.000 1.150 59 P CA 1.086 64.181 63.100 -0.008 0.000 0.837 59 P CB -0.032 31.669 31.700 0.002 0.000 0.786 60 N N -1.020 117.669 118.700 -0.019 0.000 2.515 60 N HA 0.045 4.785 4.740 -0.000 0.000 0.191 60 N C 1.146 176.626 175.510 -0.050 0.000 1.182 60 N CA 0.941 53.978 53.050 -0.021 0.000 0.879 60 N CB -1.155 37.327 38.487 -0.008 0.000 0.984 60 N HN 0.187 nan 8.380 nan 0.000 0.453 61 G N -0.443 108.301 108.800 -0.093 0.000 2.157 61 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 61 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 61 G C -0.228 174.557 174.900 -0.191 0.000 0.979 61 G CA 0.062 45.064 45.100 -0.162 0.000 0.650 61 G HN 0.400 nan 8.290 nan 0.000 0.529 62 I N 0.885 121.368 120.570 -0.147 0.000 2.395 62 I HA 0.474 4.644 4.170 -0.000 0.000 0.289 62 I C 0.299 176.357 176.117 -0.099 0.000 1.023 62 I CA -0.726 60.519 61.300 -0.092 0.000 1.350 62 I CB 0.612 38.558 38.000 -0.089 0.000 1.409 62 I HN -0.018 nan 8.210 nan 0.000 0.507 63 F N 5.434 125.376 119.950 -0.013 0.000 2.385 63 F HA 0.459 4.986 4.527 -0.000 0.000 0.336 63 F C 0.088 175.932 175.800 0.074 0.000 1.100 63 F CA -0.473 57.551 58.000 0.041 0.000 1.116 63 F CB 1.489 40.505 39.000 0.028 0.000 1.166 63 F HN 0.010 nan 8.300 nan 0.000 0.511 64 V N 2.435 122.562 119.914 0.355 0.000 2.483 64 V HA 0.318 4.438 4.120 -0.000 0.000 0.297 64 V C -0.671 175.628 176.094 0.341 0.000 1.027 64 V CA -0.823 61.662 62.300 0.308 0.000 0.855 64 V CB 1.604 33.596 31.823 0.280 0.000 0.995 64 V HN 0.608 nan 8.190 nan 0.000 0.424 65 E N 3.303 123.649 120.200 0.245 0.000 2.197 65 E HA 0.567 4.917 4.350 -0.000 0.000 0.281 65 E C -0.064 176.568 176.600 0.054 0.000 0.995 65 E CA -0.273 56.245 56.400 0.197 0.000 0.808 65 E CB 1.446 31.290 29.700 0.241 0.000 1.093 65 E HN 0.816 nan 8.360 nan 0.000 0.394 66 T N 1.899 116.513 114.554 0.100 0.000 2.799 66 T HA 0.683 5.033 4.350 -0.000 0.000 0.286 66 T C -0.241 174.423 174.700 -0.060 0.000 0.973 66 T CA -0.960 61.158 62.100 0.031 0.000 1.035 66 T CB 1.260 70.227 68.868 0.164 0.000 0.932 66 T HN 0.228 nan 8.240 nan 0.000 0.469 67 K N 1.095 121.396 120.400 -0.165 0.000 2.464 67 K HA 0.730 5.050 4.320 -0.000 0.000 0.253 67 K C 0.493 177.152 176.600 0.098 0.000 0.933 67 K CA -0.482 55.732 56.287 -0.122 0.000 0.801 67 K CB 1.963 34.175 32.500 -0.480 0.000 1.271 67 K HN 0.760 nan 8.250 nan 0.000 0.430 68 G N 1.802 110.702 108.800 0.167 0.000 2.601 68 G HA2 0.156 4.116 3.960 -0.000 0.000 0.214 68 G HA3 0.156 4.116 3.960 -0.000 0.000 0.214 68 G C -0.761 174.345 174.900 0.343 0.000 2.067 68 G CA -0.163 45.076 45.100 0.232 0.000 0.774 68 G HN 0.454 nan 8.290 nan 0.000 0.729 69 L N -0.084 121.307 121.223 0.280 0.000 2.426 69 L HA 0.540 4.880 4.340 -0.000 0.000 0.271 69 L C -1.232 175.848 176.870 0.350 0.000 1.169 69 L CA -0.512 54.530 54.840 0.338 0.000 0.836 69 L CB 1.057 43.247 42.059 0.219 0.000 1.112 69 L HN 0.367 nan 8.230 nan 0.000 0.465 70 W N 6.329 127.655 121.300 0.043 0.000 2.481 70 W HA 0.386 5.045 4.660 -0.000 0.000 0.285 70 W C -0.561 175.845 176.519 -0.188 0.000 1.017 70 W CA -0.756 56.448 57.345 -0.235 0.000 1.499 70 W CB 0.484 29.546 29.460 -0.662 0.000 1.381 70 W HN 0.528 nan 8.180 nan 0.000 0.390 71 E N 1.219 121.368 120.200 -0.086 0.000 2.410 71 E HA -0.023 4.327 4.350 -0.000 0.000 0.255 71 E C 1.136 177.526 176.600 -0.350 0.000 1.194 71 E CA 0.157 56.468 56.400 -0.148 0.000 0.955 71 E CB 1.136 30.802 29.700 -0.056 0.000 0.988 71 E HN 0.297 nan 8.360 nan 0.000 0.461 72 S N 0.631 116.184 115.700 -0.244 0.000 2.374 72 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 72 S C 1.133 175.565 174.600 -0.281 0.000 1.037 72 S CA 1.491 59.522 58.200 -0.282 0.000 1.024 72 S CB -0.032 63.072 63.200 -0.160 0.000 0.861 72 S HN 0.357 nan 8.310 nan 0.000 0.456 73 D N 0.674 120.955 120.400 -0.198 0.000 2.149 73 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 73 D C 1.683 177.877 176.300 -0.177 0.000 0.972 73 D CA 0.814 54.717 54.000 -0.162 0.000 0.835 73 D CB -0.511 40.224 40.800 -0.109 0.000 0.966 73 D HN 0.386 nan 8.370 nan 0.000 0.476 74 D N 0.777 121.059 120.400 -0.197 0.000 2.144 74 D HA -0.082 4.558 4.640 -0.000 0.000 0.200 74 D C 2.030 178.201 176.300 -0.214 0.000 0.978 74 D CA 0.602 54.535 54.000 -0.112 0.000 0.833 74 D CB 0.202 41.015 40.800 0.021 0.000 0.961 74 D HN 0.105 nan 8.370 nan 0.000 0.470 75 R N 0.287 120.377 120.500 -0.683 0.000 2.073 75 R HA -0.065 4.275 4.340 -0.000 0.000 0.234 75 R C 2.461 178.618 176.300 -0.239 0.000 1.134 75 R CA 1.085 56.708 56.100 -0.795 0.000 0.952 75 R CB -0.093 29.390 30.300 -1.362 0.000 0.850 75 R HN 0.138 nan 8.270 nan 0.000 0.433 76 K N 0.854 121.118 120.400 -0.227 0.000 2.103 76 K HA -0.208 4.111 4.320 -0.000 0.000 0.207 76 K C 2.117 178.671 176.600 -0.078 0.000 1.048 76 K CA 1.459 57.678 56.287 -0.112 0.000 0.930 76 K CB -0.088 32.343 32.500 -0.115 0.000 0.716 76 K HN 0.099 nan 8.250 nan 0.000 0.444 77 K N 0.382 120.727 120.400 -0.093 0.000 2.026 77 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 77 K C 1.856 178.374 176.600 -0.136 0.000 1.048 77 K CA 1.761 57.976 56.287 -0.119 0.000 0.929 77 K CB -0.144 32.269 32.500 -0.144 0.000 0.713 77 K HN 0.189 nan 8.250 nan 0.000 0.439 78 H N 0.626 119.641 119.070 -0.091 0.000 2.352 78 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 78 H C 1.921 177.241 175.328 -0.013 0.000 1.097 78 H CA 1.977 58.002 56.048 -0.038 0.000 1.311 78 H CB -0.035 29.849 29.762 0.203 0.000 1.377 78 H HN 0.135 nan 8.280 nan 0.000 0.504 79 L N -0.379 120.891 121.223 0.079 0.000 2.093 79 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 79 L C 2.096 178.952 176.870 -0.024 0.000 1.085 79 L CA 0.846 55.686 54.840 0.001 0.000 0.755 79 L CB -0.418 41.597 42.059 -0.073 0.000 0.904 79 L HN 0.284 nan 8.230 nan 0.000 0.435 80 L N -0.456 120.743 121.223 -0.041 0.000 2.093 80 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 80 L C 2.475 179.324 176.870 -0.035 0.000 1.085 80 L CA 1.227 56.044 54.840 -0.038 0.000 0.755 80 L CB -0.327 41.710 42.059 -0.037 0.000 0.904 80 L HN 0.191 nan 8.230 nan 0.000 0.435 81 I N -0.513 120.017 120.570 -0.066 0.000 2.252 81 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 81 I C 2.748 178.864 176.117 -0.002 0.000 1.102 81 I CA 1.204 62.478 61.300 -0.042 0.000 1.385 81 I CB -0.151 37.734 38.000 -0.191 0.000 1.064 81 I HN 0.145 nan 8.210 nan 0.000 0.414 82 R N 0.376 120.869 120.500 -0.012 0.000 2.081 82 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 82 R C 2.168 178.471 176.300 0.006 0.000 1.131 82 R CA 1.468 57.579 56.100 0.018 0.000 0.960 82 R CB -0.292 30.034 30.300 0.042 0.000 0.856 82 R HN 0.431 nan 8.270 nan 0.000 0.436 83 E N 0.591 120.784 120.200 -0.011 0.000 2.031 83 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 83 E C 2.086 178.648 176.600 -0.063 0.000 0.994 83 E CA 1.253 57.637 56.400 -0.027 0.000 0.800 83 E CB 0.035 29.718 29.700 -0.027 0.000 0.752 83 E HN 0.394 nan 8.360 nan 0.000 0.447 84 Q N -0.592 119.153 119.800 -0.092 0.000 2.311 84 Q HA -0.032 4.308 4.340 -0.000 0.000 0.203 84 Q C 0.395 176.120 176.000 -0.458 0.000 0.954 84 Q CA 0.664 56.330 55.803 -0.227 0.000 0.885 84 Q CB 0.394 29.012 28.738 -0.200 0.000 0.963 84 Q HN 0.299 nan 8.270 nan 0.000 0.471 85 H N -0.252 118.798 119.070 -0.032 0.000 2.535 85 H HA 0.151 4.707 4.556 -0.000 0.000 0.232 85 H C -1.889 173.420 175.328 -0.032 0.000 1.405 85 H CA -1.679 54.346 56.048 -0.037 0.000 1.224 85 H CB 0.927 30.655 29.762 -0.058 0.000 1.763 85 H HN 0.151 nan 8.280 nan 0.000 0.529 86 P HA -0.122 nan 4.420 nan 0.000 0.236 86 P C 1.180 178.498 177.300 0.031 0.000 1.172 86 P CA 0.853 63.966 63.100 0.022 0.000 0.759 86 P CB 0.385 32.086 31.700 0.000 0.000 0.843 87 E N 0.020 120.249 120.200 0.048 0.000 2.442 87 E HA 0.012 4.362 4.350 -0.000 0.000 0.195 87 E C 0.569 177.192 176.600 0.038 0.000 1.030 87 E CA 0.123 56.546 56.400 0.038 0.000 0.869 87 E CB -0.511 29.214 29.700 0.042 0.000 0.857 87 E HN 0.311 nan 8.360 nan 0.000 0.505 88 L N 1.513 122.765 121.223 0.048 0.000 2.357 88 L HA 0.338 4.678 4.340 -0.000 0.000 0.273 88 L C 0.067 176.974 176.870 0.062 0.000 1.080 88 L CA -0.777 54.093 54.840 0.051 0.000 0.803 88 L CB 1.013 43.043 42.059 -0.049 0.000 1.174 88 L HN -0.143 nan 8.230 nan 0.000 0.443 89 D N 3.362 123.831 120.400 0.116 0.000 2.454 89 D HA 0.411 5.051 4.640 -0.000 0.000 0.225 89 D C -0.777 175.598 176.300 0.125 0.000 1.081 89 D CA -0.206 53.833 54.000 0.065 0.000 0.864 89 D CB 0.719 41.525 40.800 0.010 0.000 1.040 89 D HN 0.266 nan 8.370 nan 0.000 0.517 90 I N 4.006 124.625 120.570 0.082 0.000 2.389 90 I HA 0.405 4.575 4.170 -0.000 0.000 0.288 90 I C 0.538 176.704 176.117 0.081 0.000 0.999 90 I CA -0.709 60.669 61.300 0.130 0.000 1.129 90 I CB 1.454 39.527 38.000 0.122 0.000 1.288 90 I HN 0.033 nan 8.210 nan 0.000 0.444 91 R N 5.989 126.514 120.500 0.042 0.000 2.892 91 R HA 0.775 5.115 4.340 -0.000 0.000 0.265 91 R C -1.072 175.261 176.300 0.056 0.000 1.025 91 R CA -0.975 55.097 56.100 -0.048 0.000 0.982 91 R CB 2.757 32.768 30.300 -0.481 0.000 1.185 91 R HN 0.487 nan 8.270 nan 0.000 0.484 92 I N 1.225 121.821 120.570 0.043 0.000 2.465 92 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 92 I C -0.716 175.350 176.117 -0.084 0.000 1.014 92 I CA -1.047 60.127 61.300 -0.211 0.000 1.093 92 I CB 2.281 39.801 38.000 -0.801 0.000 1.267 92 I HN 0.163 nan 8.210 nan 0.000 0.431 93 V N 6.815 126.643 119.914 -0.143 0.000 2.328 93 V HA 0.374 4.494 4.120 -0.000 0.000 0.278 93 V C -0.290 175.711 176.094 -0.155 0.000 1.021 93 V CA -0.344 61.929 62.300 -0.045 0.000 0.838 93 V CB 0.762 32.583 31.823 -0.004 0.000 0.999 93 V HN 0.382 nan 8.190 nan 0.000 0.447 94 F N 2.114 122.103 119.950 0.065 0.000 2.378 94 F HA 0.323 4.850 4.527 -0.000 0.000 0.325 94 F C 1.801 177.645 175.800 0.073 0.000 1.097 94 F CA 0.019 58.053 58.000 0.055 0.000 1.079 94 F CB 1.515 40.578 39.000 0.105 0.000 1.240 94 F HN 0.406 nan 8.300 nan 0.000 0.519 95 S N -0.018 115.860 115.700 0.298 0.000 2.368 95 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 95 S C 0.485 175.187 174.600 0.171 0.000 1.030 95 S CA 1.258 59.568 58.200 0.184 0.000 0.999 95 S CB -0.094 63.203 63.200 0.162 0.000 0.844 95 S HN 0.514 nan 8.310 nan 0.000 0.459 96 S N -0.105 115.718 115.700 0.205 0.000 2.649 96 S HA 0.318 4.788 4.470 -0.000 0.000 0.274 96 S C 0.278 174.880 174.600 0.003 0.000 1.176 96 S CA -0.448 57.810 58.200 0.098 0.000 0.988 96 S CB 1.451 64.661 63.200 0.017 0.000 1.071 96 S HN 0.208 nan 8.310 nan 0.000 0.478 97 S N 4.403 120.081 115.700 -0.037 0.000 2.631 97 S HA 0.204 4.673 4.470 -0.000 0.000 0.217 97 S C 1.313 175.747 174.600 -0.276 0.000 0.958 97 S CA -0.381 57.628 58.200 -0.318 0.000 0.920 97 S CB -0.096 63.053 63.200 -0.084 0.000 0.776 97 S HN 0.644 nan 8.310 nan 0.000 0.517 98 R N 1.384 121.767 120.500 -0.195 0.000 2.223 98 R HA 0.152 4.492 4.340 -0.000 0.000 0.198 98 R C 0.129 176.250 176.300 -0.300 0.000 0.984 98 R CA 0.304 56.293 56.100 -0.184 0.000 1.018 98 R CB -0.722 29.518 30.300 -0.099 0.000 0.945 98 R HN 0.384 nan 8.270 nan 0.000 0.479 99 T N 2.694 116.986 114.554 -0.437 0.000 2.923 99 T HA -0.031 4.319 4.350 -0.000 0.000 0.304 99 T C 0.592 174.840 174.700 -0.753 0.000 1.044 99 T CA 0.526 62.260 62.100 -0.610 0.000 1.141 99 T CB 0.687 69.055 68.868 -0.832 0.000 1.023 99 T HN -0.162 nan 8.240 nan 0.000 0.533 100 K N 2.610 122.717 120.400 -0.488 0.000 2.154 100 K HA 0.278 4.598 4.320 -0.000 0.000 0.264 100 K C 1.661 178.050 176.600 -0.352 0.000 1.008 100 K CA -0.530 55.533 56.287 -0.373 0.000 0.937 100 K CB 0.730 33.075 32.500 -0.260 0.000 1.002 100 K HN 0.480 nan 8.250 nan 0.000 0.469 101 L N 1.124 122.188 121.223 -0.264 0.000 2.013 101 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 101 L C 0.580 177.441 176.870 -0.014 0.000 1.073 101 L CA 1.564 56.337 54.840 -0.112 0.000 0.753 101 L CB -0.543 41.340 42.059 -0.293 0.000 0.890 101 L HN 0.651 nan 8.230 nan 0.000 0.432 102 Y N -4.434 115.850 120.300 -0.027 0.000 2.689 102 Y HA 0.559 5.109 4.550 -0.000 0.000 0.333 102 Y C -0.101 175.779 175.900 -0.033 0.000 1.208 102 Y CA -2.177 55.908 58.100 -0.025 0.000 1.055 102 Y CB 0.303 38.745 38.460 -0.031 0.000 1.304 102 Y HN -0.250 nan 8.280 nan 0.000 0.455 103 K N 0.771 121.312 120.400 0.235 0.000 2.466 103 K HA 0.468 4.788 4.320 -0.000 0.000 0.278 103 K C 1.178 177.887 176.600 0.182 0.000 1.048 103 K CA 0.785 57.151 56.287 0.133 0.000 1.088 103 K CB -1.214 31.343 32.500 0.095 0.000 0.884 103 K HN 2.273 nan 8.250 nan 0.000 0.478 104 G N 0.569 109.406 108.800 0.062 0.000 2.284 104 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.230 104 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.230 104 G C 0.944 175.838 174.900 -0.010 0.000 1.021 104 G CA 0.793 45.929 45.100 0.060 0.000 0.619 104 G HN 1.777 nan 8.290 nan 0.000 0.510 105 S N 2.043 117.635 115.700 -0.180 0.000 2.563 105 S HA 0.445 4.915 4.470 -0.000 0.000 0.284 105 S C -0.117 174.330 174.600 -0.256 0.000 1.331 105 S CA 0.177 58.096 58.200 -0.468 0.000 1.047 105 S CB 1.377 63.818 63.200 -1.265 0.000 0.859 105 S HN 0.332 nan 8.310 nan 0.000 0.514 106 P HA 0.146 nan 4.420 nan 0.000 0.252 106 P C -0.000 177.228 177.300 -0.119 0.000 1.211 106 P CA 0.130 63.161 63.100 -0.115 0.000 0.824 106 P CB 0.018 31.679 31.700 -0.066 0.000 1.077 107 T N 1.545 116.012 114.554 -0.145 0.000 2.869 107 T HA 0.315 4.665 4.350 -0.000 0.000 0.295 107 T C 0.629 175.256 174.700 -0.121 0.000 0.987 107 T CA -0.031 62.013 62.100 -0.094 0.000 1.109 107 T CB 0.661 69.505 68.868 -0.039 0.000 0.932 107 T HN 0.124 nan 8.240 nan 0.000 0.518 108 S N 2.890 118.540 115.700 -0.084 0.000 2.687 108 S HA 0.383 4.853 4.470 -0.000 0.000 0.283 108 S C 1.008 175.600 174.600 -0.013 0.000 1.170 108 S CA -0.901 57.216 58.200 -0.139 0.000 1.008 108 S CB 0.570 63.673 63.200 -0.161 0.000 1.026 108 S HN 0.725 nan 8.310 nan 0.000 0.541 109 Y N 0.862 121.030 120.300 -0.220 0.000 2.114 109 Y HA -0.135 4.415 4.550 -0.000 0.000 0.282 109 Y C 2.815 178.499 175.900 -0.360 0.000 1.165 109 Y CA 0.663 58.617 58.100 -0.243 0.000 1.148 109 Y CB -0.863 37.161 38.460 -0.727 0.000 0.972 109 Y HN 0.896 nan 8.280 nan 0.000 0.504 110 G N 0.068 108.598 108.800 -0.450 0.000 2.450 110 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 110 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 110 G C 1.248 175.986 174.900 -0.271 0.000 1.130 110 G CA 1.163 45.784 45.100 -0.797 0.000 0.760 110 G HN 0.467 nan 8.290 nan 0.000 0.557 111 E N -0.713 119.460 120.200 -0.045 0.000 2.216 111 E HA 0.021 4.371 4.350 -0.000 0.000 0.192 111 E C 1.967 178.629 176.600 0.102 0.000 0.988 111 E CA 0.184 56.613 56.400 0.047 0.000 0.834 111 E CB -0.125 29.597 29.700 0.037 0.000 0.772 111 E HN 0.493 nan 8.360 nan 0.000 0.479 112 F N 1.174 121.146 119.950 0.037 0.000 2.113 112 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 112 F C 2.109 178.047 175.800 0.230 0.000 1.103 112 F CA 1.106 59.192 58.000 0.144 0.000 1.248 112 F CB -0.298 38.809 39.000 0.178 0.000 0.999 112 F HN 0.001 nan 8.300 nan 0.000 0.475 113 C N 0.936 120.419 119.300 0.305 0.000 2.413 113 C HA -0.195 4.265 4.460 -0.000 0.000 0.276 113 C C 2.661 177.765 174.990 0.190 0.000 1.236 113 C CA 1.530 60.705 59.018 0.262 0.000 1.735 113 C CB -1.270 26.590 27.740 0.199 0.000 2.031 113 C HN 0.538 nan 8.230 nan 0.000 0.474 114 E N 0.601 120.912 120.200 0.184 0.000 2.077 114 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 114 E C 2.212 178.815 176.600 0.006 0.000 0.989 114 E CA 0.976 57.473 56.400 0.161 0.000 0.800 114 E CB -0.264 29.540 29.700 0.174 0.000 0.746 114 E HN 0.600 nan 8.360 nan 0.000 0.452 115 K N 0.497 120.826 120.400 -0.118 0.000 2.147 115 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 115 K C 0.973 177.290 176.600 -0.473 0.000 1.049 115 K CA 1.344 57.441 56.287 -0.317 0.000 0.936 115 K CB -0.000 32.223 32.500 -0.462 0.000 0.722 115 K HN 0.247 nan 8.250 nan 0.000 0.446 116 H N -1.772 117.179 119.070 -0.198 0.000 2.520 116 H HA 0.208 4.764 4.556 -0.000 0.000 0.284 116 H C 0.652 175.957 175.328 -0.039 0.000 1.037 116 H CA 0.380 56.328 56.048 -0.167 0.000 1.168 116 H CB 1.127 30.703 29.762 -0.310 0.000 1.497 116 H HN 0.480 nan 8.280 nan 0.000 0.547 117 G N 1.171 110.016 108.800 0.075 0.000 2.153 117 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.252 117 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.252 117 G C 0.141 175.122 174.900 0.136 0.000 0.994 117 G CA 0.121 45.279 45.100 0.095 0.000 0.698 117 G HN 0.378 nan 8.290 nan 0.000 0.521 118 I N 0.918 121.606 120.570 0.198 0.000 2.396 118 I HA 0.203 4.373 4.170 -0.000 0.000 0.289 118 I C 0.871 177.169 176.117 0.302 0.000 1.056 118 I CA -0.257 61.179 61.300 0.228 0.000 1.365 118 I CB 0.817 38.986 38.000 0.282 0.000 1.407 118 I HN -0.009 nan 8.210 nan 0.000 0.509 119 K N 7.247 127.761 120.400 0.191 0.000 2.298 119 K HA 0.454 4.774 4.320 -0.000 0.000 0.280 119 K C -0.671 176.173 176.600 0.406 0.000 1.032 119 K CA -0.077 56.333 56.287 0.204 0.000 0.958 119 K CB 0.805 33.259 32.500 -0.077 0.000 0.978 119 K HN 0.461 nan 8.250 nan 0.000 0.472 120 F N -0.542 119.646 119.950 0.396 0.000 2.692 120 F HA 0.838 5.365 4.527 -0.000 0.000 0.320 120 F C -1.148 174.908 175.800 0.426 0.000 1.123 120 F CA -1.145 57.128 58.000 0.455 0.000 0.961 120 F CB 1.246 40.508 39.000 0.437 0.000 1.383 120 F HN 0.499 nan 8.300 nan 0.000 0.483 121 A N 0.578 123.623 122.820 0.375 0.000 2.557 121 A HA 0.670 4.990 4.320 -0.000 0.000 0.292 121 A C -2.303 175.415 177.584 0.223 0.000 1.139 121 A CA -0.806 51.240 52.037 0.015 0.000 0.665 121 A CB 1.445 20.175 19.000 -0.450 0.000 1.285 121 A HN 0.817 nan 8.150 nan 0.000 0.433 122 D N 0.075 120.526 120.400 0.085 0.000 2.362 122 D HA 0.606 5.246 4.640 -0.000 0.000 0.247 122 D C 0.201 176.521 176.300 0.033 0.000 1.050 122 D CA -0.220 53.860 54.000 0.134 0.000 0.839 122 D CB 1.566 42.445 40.800 0.131 0.000 1.283 122 D HN 0.636 nan 8.370 nan 0.000 0.477 123 K N -0.421 120.014 120.400 0.058 0.000 7.952 123 K HA -0.262 4.058 4.320 -0.000 0.000 0.482 123 K C -0.288 176.293 176.600 -0.032 0.000 0.374 123 K CA 1.232 57.530 56.287 0.017 0.000 1.938 123 K CB -0.675 31.829 32.500 0.007 0.000 0.742 123 K HN 0.246 nan 8.250 nan 0.000 0.896 124 L N 0.193 121.366 121.223 -0.083 0.000 2.350 124 L HA 0.499 4.839 4.340 -0.000 0.000 0.260 124 L C -0.479 176.259 176.870 -0.219 0.000 1.015 124 L CA -0.572 54.189 54.840 -0.132 0.000 0.821 124 L CB 1.666 43.653 42.059 -0.119 0.000 1.370 124 L HN 0.130 nan 8.230 nan 0.000 0.416 125 I N 3.638 124.065 120.570 -0.237 0.000 2.598 125 I HA 0.105 4.275 4.170 -0.000 0.000 0.284 125 I C -1.744 174.128 176.117 -0.409 0.000 1.140 125 I CA -1.283 59.827 61.300 -0.318 0.000 1.420 125 I CB 0.612 38.513 38.000 -0.164 0.000 1.387 125 I HN 0.409 nan 8.210 nan 0.000 0.553 126 P HA -0.017 nan 4.420 nan 0.000 0.264 126 P C 0.323 177.417 177.300 -0.344 0.000 1.193 126 P CA 0.025 62.734 63.100 -0.653 0.000 0.763 126 P CB 0.900 31.893 31.700 -1.178 0.000 0.810 127 A N 3.689 126.387 122.820 -0.205 0.000 1.940 127 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 127 A C 2.230 179.794 177.584 -0.034 0.000 1.176 127 A CA 2.187 54.167 52.037 -0.095 0.000 0.631 127 A CB -1.583 17.370 19.000 -0.078 0.000 0.814 127 A HN 0.553 nan 8.150 nan 0.000 0.446 128 E N -1.562 118.613 120.200 -0.042 0.000 2.265 128 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 128 E C 1.635 178.347 176.600 0.187 0.000 0.996 128 E CA 1.359 57.788 56.400 0.049 0.000 0.832 128 E CB -0.837 28.889 29.700 0.043 0.000 0.756 128 E HN 0.836 nan 8.360 nan 0.000 0.491 129 W N 0.070 121.349 121.300 -0.034 0.000 2.407 129 W HA 0.168 4.828 4.660 -0.000 0.000 0.305 129 W C 2.289 178.791 176.519 -0.029 0.000 1.196 129 W CA 0.411 57.738 57.345 -0.030 0.000 1.311 129 W CB -1.048 28.392 29.460 -0.033 0.000 1.135 129 W HN 0.278 nan 8.180 nan 0.000 0.514 130 I N 0.644 121.339 120.570 0.208 0.000 2.248 130 I HA -0.351 3.818 4.170 -0.000 0.000 0.248 130 I C 2.001 178.159 176.117 0.068 0.000 1.107 130 I CA 1.628 62.988 61.300 0.101 0.000 1.373 130 I CB -0.503 37.523 38.000 0.043 0.000 1.055 130 I HN -0.066 nan 8.210 nan 0.000 0.418 131 K N 0.486 120.926 120.400 0.067 0.000 2.486 131 K HA 0.015 4.335 4.320 -0.000 0.000 0.194 131 K C 0.262 176.889 176.600 0.044 0.000 1.033 131 K CA 0.175 56.489 56.287 0.044 0.000 1.004 131 K CB -0.058 32.462 32.500 0.034 0.000 0.798 131 K HN 0.388 nan 8.250 nan 0.000 0.495 132 E N 2.585 122.821 120.200 0.059 0.000 2.413 132 E HA 0.011 4.361 4.350 -0.000 0.000 0.263 132 E C -2.282 174.328 176.600 0.018 0.000 1.015 132 E CA -1.778 54.644 56.400 0.037 0.000 0.916 132 E CB 0.278 29.996 29.700 0.029 0.000 0.947 132 E HN 0.045 nan 8.360 nan 0.000 0.440 133 P HA -0.102 nan 4.420 nan 0.000 0.265 133 P C -0.549 176.751 177.300 -0.000 0.000 1.187 133 P CA 0.239 63.343 63.100 0.006 0.000 0.766 133 P CB 0.555 32.258 31.700 0.005 0.000 0.820 134 K N 3.082 123.483 120.400 0.001 0.000 2.485 134 K HA 0.015 4.335 4.320 -0.000 0.000 0.277 134 K C 0.207 176.804 176.600 -0.006 0.000 0.990 134 K CA 0.074 56.359 56.287 -0.004 0.000 0.994 134 K CB 0.202 32.704 32.500 0.003 0.000 0.906 134 K HN 0.455 nan 8.250 nan 0.000 0.488 135 K N 2.753 123.143 120.400 -0.015 0.000 2.443 135 K HA 0.283 4.603 4.320 -0.000 0.000 0.252 135 K C -1.016 175.571 176.600 -0.022 0.000 0.933 135 K CA -1.030 55.248 56.287 -0.016 0.000 0.792 135 K CB 1.787 34.274 32.500 -0.022 0.000 1.185 135 K HN 0.290 nan 8.250 nan 0.000 0.425 136 E N 2.083 122.277 120.200 -0.010 0.000 2.376 136 E HA 0.064 4.414 4.350 -0.000 0.000 0.266 136 E C -0.254 176.307 176.600 -0.065 0.000 1.009 136 E CA -0.291 56.105 56.400 -0.007 0.000 0.902 136 E CB 1.300 31.013 29.700 0.021 0.000 0.972 136 E HN 0.378 nan 8.360 nan 0.000 0.439 137 V N 6.069 125.886 119.914 -0.162 0.000 2.465 137 V HA 0.151 4.270 4.120 -0.000 0.000 0.279 137 V C -1.733 174.113 176.094 -0.414 0.000 1.045 137 V CA -1.374 60.704 62.300 -0.369 0.000 0.938 137 V CB 1.357 32.727 31.823 -0.755 0.000 0.986 137 V HN 0.535 nan 8.190 nan 0.000 0.467 138 P HA 0.169 nan 4.420 nan 0.000 0.225 138 P C 0.673 177.914 177.300 -0.098 0.000 1.813 138 P CA -0.165 62.869 63.100 -0.110 0.000 1.013 138 P CB -0.148 31.533 31.700 -0.032 0.000 1.961 139 F N 0.659 120.640 119.950 0.051 0.000 2.271 139 F HA -0.204 4.323 4.527 -0.000 0.000 0.302 139 F C 1.934 177.752 175.800 0.031 0.000 1.063 139 F CA 1.243 59.270 58.000 0.045 0.000 1.362 139 F CB -0.820 38.200 39.000 0.033 0.000 1.060 139 F HN 0.167 nan 8.300 nan 0.000 0.521 140 D N -0.000 120.512 120.400 0.186 0.000 2.218 140 D HA -0.117 4.523 4.640 -0.000 0.000 0.204 140 D C 2.150 178.503 176.300 0.088 0.000 0.976 140 D CA 0.775 54.846 54.000 0.119 0.000 0.853 140 D CB -0.192 40.661 40.800 0.087 0.000 0.939 140 D HN 0.299 nan 8.370 nan 0.000 0.481 141 R N 0.054 120.597 120.500 0.072 0.000 2.236 141 R HA 0.132 4.472 4.340 -0.000 0.000 0.208 141 R C 1.090 177.403 176.300 0.021 0.000 1.036 141 R CA 0.151 56.288 56.100 0.062 0.000 1.001 141 R CB 0.082 30.426 30.300 0.074 0.000 0.896 141 R HN 0.245 nan 8.270 nan 0.000 0.464 142 L N 0.332 121.573 121.223 0.030 0.000 2.376 142 L HA 0.546 4.886 4.340 -0.000 0.000 0.267 142 L C 0.324 177.227 176.870 0.055 0.000 1.035 142 L CA -0.862 53.986 54.840 0.012 0.000 0.800 142 L CB 0.821 42.913 42.059 0.055 0.000 1.290 142 L HN -0.170 nan 8.230 nan 0.000 0.462 143 K N 0.992 121.413 120.400 0.035 0.000 2.463 143 K HA 0.474 4.794 4.320 -0.000 0.000 0.255 143 K C -0.624 175.997 176.600 0.035 0.000 0.942 143 K CA -0.790 55.517 56.287 0.034 0.000 0.814 143 K CB 1.647 34.156 32.500 0.015 0.000 1.122 143 K HN 0.681 nan 8.250 nan 0.000 0.425 144 R N 1.989 122.512 120.500 0.037 0.000 2.679 144 R HA 0.062 4.402 4.340 -0.000 0.000 0.268 144 R C 0.776 177.079 176.300 0.006 0.000 1.044 144 R CA 0.235 56.349 56.100 0.024 0.000 1.105 144 R CB 0.467 30.770 30.300 0.005 0.000 0.989 144 R HN 0.890 nan 8.270 nan 0.000 0.447 145 K N 0.000 120.400 120.400 -0.001 0.000 2.780 145 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 145 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 145 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543