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 1fzr_1_B DATA FIRST_RESID 17 DATA SEQUENCE SGLEDKVSKQ LESKGIKFEY EEWKVPYVIP ASNHTYTPDF LLPNGIFVKT 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 0.000 174.618 174.600 0.030 0.000 1.055 17 S CA 0.000 58.224 58.200 0.040 0.000 1.107 17 S CB 0.000 63.234 63.200 0.056 0.000 0.593 18 G N 3.131 111.941 108.800 0.018 0.000 2.421 18 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.216 18 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.216 18 G C 1.314 176.218 174.900 0.006 0.000 1.171 18 G CA 1.165 46.270 45.100 0.010 0.000 0.775 18 G HN 0.771 nan 8.290 nan 0.000 0.543 19 L N 0.728 121.955 121.223 0.007 0.000 2.042 19 L HA -0.022 4.318 4.340 -0.000 0.000 0.210 19 L C 2.537 179.408 176.870 0.002 0.000 1.076 19 L CA 2.683 57.524 54.840 0.002 0.000 0.749 19 L CB -0.711 41.349 42.059 0.002 0.000 0.893 19 L HN 0.426 nan 8.230 nan 0.000 0.432 20 E N -0.948 119.265 120.200 0.021 0.000 2.110 20 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 20 E C 1.665 178.266 176.600 0.001 0.000 0.988 20 E CA 1.326 57.750 56.400 0.040 0.000 0.804 20 E CB 0.003 29.772 29.700 0.116 0.000 0.745 20 E HN 0.577 nan 8.360 nan 0.000 0.458 21 D N 0.281 120.679 120.400 -0.003 0.000 2.144 21 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 21 D C 1.716 177.996 176.300 -0.033 0.000 0.978 21 D CA 0.961 54.945 54.000 -0.026 0.000 0.833 21 D CB -0.015 40.778 40.800 -0.013 0.000 0.961 21 D HN 0.162 nan 8.370 nan 0.000 0.470 22 K N 0.345 120.730 120.400 -0.025 0.000 2.057 22 K HA -0.034 4.286 4.320 -0.000 0.000 0.206 22 K C 2.187 178.761 176.600 -0.044 0.000 1.050 22 K CA 0.400 56.671 56.287 -0.027 0.000 0.935 22 K CB 0.031 32.519 32.500 -0.019 0.000 0.715 22 K HN -0.034 nan 8.250 nan 0.000 0.439 23 V N 1.174 121.053 119.914 -0.058 0.000 2.295 23 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 23 V C 2.132 178.129 176.094 -0.160 0.000 1.049 23 V CA 1.840 64.083 62.300 -0.095 0.000 1.024 23 V CB -0.335 31.432 31.823 -0.094 0.000 0.648 23 V HN 0.265 nan 8.190 nan 0.000 0.447 24 S N -0.058 115.535 115.700 -0.179 0.000 2.359 24 S HA -0.248 4.222 4.470 -0.000 0.000 0.224 24 S C 2.384 176.952 174.600 -0.054 0.000 1.035 24 S CA 2.094 60.164 58.200 -0.215 0.000 1.018 24 S CB -0.560 62.564 63.200 -0.128 0.000 0.876 24 S HN 0.738 nan 8.310 nan 0.000 0.448 25 K N 1.451 121.833 120.400 -0.031 0.000 2.097 25 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 25 K C 1.990 178.593 176.600 0.005 0.000 1.049 25 K CA 1.606 57.895 56.287 0.002 0.000 0.933 25 K CB -1.054 31.442 32.500 -0.006 0.000 0.717 25 K HN 0.343 nan 8.250 nan 0.000 0.442 26 Q N 0.014 119.803 119.800 -0.019 0.000 2.084 26 Q HA -0.025 4.315 4.340 -0.000 0.000 0.202 26 Q C 2.237 178.237 176.000 -0.001 0.000 0.978 26 Q CA 1.472 57.267 55.803 -0.014 0.000 0.844 26 Q CB -0.202 28.518 28.738 -0.029 0.000 0.898 26 Q HN 0.665 nan 8.270 nan 0.000 0.426 27 L N 0.352 121.564 121.223 -0.020 0.000 2.027 27 L HA -0.184 4.156 4.340 -0.000 0.000 0.206 27 L C 2.354 179.304 176.870 0.133 0.000 1.074 27 L CA 1.385 56.243 54.840 0.030 0.000 0.745 27 L CB -0.359 41.644 42.059 -0.093 0.000 0.898 27 L HN 0.219 nan 8.230 nan 0.000 0.433 28 E N -0.145 120.155 120.200 0.168 0.000 2.118 28 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 28 E C 2.222 178.869 176.600 0.077 0.000 0.992 28 E CA 1.542 58.031 56.400 0.149 0.000 0.804 28 E CB -0.081 29.696 29.700 0.128 0.000 0.741 28 E HN 0.501 nan 8.360 nan 0.000 0.458 29 S N 0.396 116.128 115.700 0.053 0.000 2.447 29 S HA -0.058 4.412 4.470 -0.000 0.000 0.233 29 S C 1.664 176.284 174.600 0.032 0.000 1.006 29 S CA 0.782 59.002 58.200 0.033 0.000 0.957 29 S CB 0.101 63.313 63.200 0.020 0.000 0.773 29 S HN -0.059 nan 8.310 nan 0.000 0.507 30 K N 0.885 121.310 120.400 0.041 0.000 2.374 30 K HA 0.397 4.717 4.320 -0.000 0.000 0.196 30 K C 1.161 177.789 176.600 0.046 0.000 1.023 30 K CA 0.300 56.610 56.287 0.037 0.000 1.103 30 K CB -0.207 32.315 32.500 0.035 0.000 0.848 30 K HN 0.489 nan 8.250 nan 0.000 0.528 31 G N 1.052 109.884 108.800 0.054 0.000 2.153 31 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.252 31 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.252 31 G C -0.093 174.848 174.900 0.068 0.000 0.994 31 G CA -0.025 45.105 45.100 0.050 0.000 0.698 31 G HN 0.151 nan 8.290 nan 0.000 0.521 32 I N 0.715 121.352 120.570 0.111 0.000 2.452 32 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 32 I C 0.878 177.117 176.117 0.202 0.000 1.079 32 I CA -0.566 60.824 61.300 0.149 0.000 1.387 32 I CB 0.991 39.093 38.000 0.170 0.000 1.404 32 I HN 0.141 nan 8.210 nan 0.000 0.522 33 K N 7.799 128.267 120.400 0.113 0.000 2.312 33 K HA 0.394 4.714 4.320 -0.000 0.000 0.287 33 K C -0.965 175.706 176.600 0.119 0.000 1.062 33 K CA -0.214 56.087 56.287 0.023 0.000 0.934 33 K CB 0.490 32.989 32.500 -0.002 0.000 1.027 33 K HN 0.459 nan 8.250 nan 0.000 0.478 34 F N 0.429 120.415 119.950 0.059 0.000 2.613 34 F HA 0.474 5.001 4.527 -0.000 0.000 0.314 34 F C -0.834 175.037 175.800 0.118 0.000 1.075 34 F CA -1.198 56.854 58.000 0.086 0.000 0.945 34 F CB 1.103 40.157 39.000 0.089 0.000 1.310 34 F HN 0.307 nan 8.300 nan 0.000 0.467 35 E N 1.242 121.662 120.200 0.367 0.000 2.156 35 E HA 0.167 4.517 4.350 -0.000 0.000 0.279 35 E C -1.972 174.910 176.600 0.470 0.000 0.965 35 E CA -0.823 55.759 56.400 0.303 0.000 0.789 35 E CB 2.034 31.927 29.700 0.321 0.000 1.098 35 E HN 0.667 nan 8.360 nan 0.000 0.397 36 Y N 2.469 122.927 120.300 0.263 0.000 2.353 36 Y HA 0.067 4.617 4.550 -0.000 0.000 0.340 36 Y C 0.110 176.081 175.900 0.120 0.000 0.972 36 Y CA -0.746 57.511 58.100 0.261 0.000 1.157 36 Y CB 0.397 39.038 38.460 0.302 0.000 1.157 36 Y HN 0.643 nan 8.280 nan 0.000 0.495 37 E N 2.994 122.992 120.200 -0.337 0.000 2.294 37 E HA -0.349 4.001 4.350 -0.000 0.000 0.228 37 E C 0.557 177.058 176.600 -0.165 0.000 1.253 37 E CA 0.929 57.145 56.400 -0.307 0.000 0.716 37 E CB -0.441 28.957 29.700 -0.504 0.000 1.184 37 E HN 0.709 nan 8.360 nan 0.000 0.374 38 E N -0.648 119.489 120.200 -0.105 0.000 2.400 38 E HA 0.057 4.407 4.350 -0.000 0.000 0.195 38 E C -0.407 175.829 176.600 -0.608 0.000 1.012 38 E CA 0.707 56.910 56.400 -0.329 0.000 0.875 38 E CB 0.451 29.961 29.700 -0.316 0.000 0.859 38 E HN 0.349 nan 8.360 nan 0.000 0.498 39 W N 0.548 121.844 121.300 -0.006 0.000 2.819 39 W HA 0.486 5.146 4.660 0.000 0.000 0.337 39 W C -0.542 175.975 176.519 -0.002 0.000 1.077 39 W CA -0.924 56.422 57.345 0.001 0.000 1.226 39 W CB 1.413 30.879 29.460 0.009 0.000 1.419 39 W HN -0.404 nan 8.180 nan 0.000 0.502 40 K N 2.069 122.618 120.400 0.248 0.000 2.244 40 K HA 0.579 4.899 4.320 -0.000 0.000 0.260 40 K C -0.994 175.712 176.600 0.177 0.000 0.951 40 K CA -0.952 55.429 56.287 0.158 0.000 0.826 40 K CB 2.137 34.693 32.500 0.093 0.000 1.108 40 K HN 0.193 nan 8.250 nan 0.000 0.433 41 V N 4.859 124.863 119.914 0.150 0.000 2.364 41 V HA 0.225 4.345 4.120 -0.000 0.000 0.272 41 V C -2.048 174.160 176.094 0.190 0.000 1.036 41 V CA -1.721 60.663 62.300 0.140 0.000 0.880 41 V CB 0.662 32.544 31.823 0.097 0.000 0.991 41 V HN 0.678 nan 8.190 nan 0.000 0.460 42 P HA 0.544 nan 4.420 nan 0.000 0.279 42 P C -1.234 176.197 177.300 0.219 0.000 1.239 42 P CA -0.208 62.974 63.100 0.137 0.000 0.789 42 P CB 0.446 32.188 31.700 0.070 0.000 0.933 43 Y N -1.146 119.161 120.300 0.011 0.000 2.670 43 Y HA 0.738 5.288 4.550 -0.000 0.000 0.334 43 Y C -1.777 174.126 175.900 0.006 0.000 1.185 43 Y CA -1.458 56.647 58.100 0.007 0.000 1.053 43 Y CB 0.763 39.227 38.460 0.006 0.000 1.298 43 Y HN 0.075 nan 8.280 nan 0.000 0.459 44 V N 3.433 123.388 119.914 0.067 0.000 2.487 44 V HA 0.392 4.512 4.120 -0.000 0.000 0.298 44 V C -0.235 175.897 176.094 0.063 0.000 1.028 44 V CA -0.821 61.459 62.300 -0.032 0.000 0.860 44 V CB 1.662 33.486 31.823 0.002 0.000 0.991 44 V HN 0.692 nan 8.190 nan 0.000 0.427 45 I N 6.620 127.186 120.570 -0.007 0.000 2.352 45 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 45 I C -1.760 174.377 176.117 0.032 0.000 1.036 45 I CA -1.485 59.851 61.300 0.060 0.000 1.336 45 I CB 1.551 39.573 38.000 0.037 0.000 1.407 45 I HN 0.493 nan 8.210 nan 0.000 0.497 46 P HA 0.135 nan 4.420 nan 0.000 0.270 46 P C -0.363 176.955 177.300 0.030 0.000 1.223 46 P CA -0.432 62.686 63.100 0.031 0.000 0.785 46 P CB 0.487 32.206 31.700 0.031 0.000 0.923 47 A N 1.875 124.709 122.820 0.024 0.000 2.466 47 A HA 0.464 4.784 4.320 -0.000 0.000 0.238 47 A C 0.417 178.025 177.584 0.039 0.000 1.074 47 A CA 0.191 52.246 52.037 0.031 0.000 0.774 47 A CB -0.457 18.556 19.000 0.021 0.000 1.015 47 A HN 0.618 nan 8.150 nan 0.000 0.498 48 S N 1.170 116.915 115.700 0.075 0.000 2.542 48 S HA 0.568 5.038 4.470 -0.000 0.000 0.293 48 S C -0.796 173.815 174.600 0.018 0.000 1.089 48 S CA -1.018 57.206 58.200 0.040 0.000 0.961 48 S CB 1.202 64.476 63.200 0.123 0.000 1.062 48 S HN 0.705 nan 8.310 nan 0.000 0.483 49 N N 1.208 119.805 118.700 -0.172 0.000 2.419 49 N HA 0.614 5.354 4.740 -0.000 0.000 0.277 49 N C -1.130 174.154 175.510 -0.377 0.000 1.006 49 N CA -0.540 52.428 53.050 -0.136 0.000 0.923 49 N CB 0.771 39.205 38.487 -0.088 0.000 1.140 49 N HN 0.647 nan 8.380 nan 0.000 0.488 50 H N -0.905 118.176 119.070 0.018 0.000 2.941 50 H HA 0.614 5.170 4.556 -0.000 0.000 0.344 50 H C -0.478 174.869 175.328 0.030 0.000 1.235 50 H CA -0.780 55.283 56.048 0.024 0.000 1.149 50 H CB 1.726 31.504 29.762 0.027 0.000 1.885 50 H HN 0.513 nan 8.280 nan 0.000 0.558 51 T N -1.866 112.798 114.554 0.184 0.000 2.903 51 T HA 0.497 4.847 4.350 -0.000 0.000 0.299 51 T C -1.718 173.081 174.700 0.166 0.000 1.093 51 T CA -0.883 61.288 62.100 0.119 0.000 1.002 51 T CB 1.664 70.567 68.868 0.057 0.000 1.127 51 T HN 0.547 nan 8.240 nan 0.000 0.488 52 Y N 0.859 121.133 120.300 -0.044 0.000 2.376 52 Y HA 0.609 5.159 4.550 -0.000 0.000 0.340 52 Y C -0.823 175.023 175.900 -0.091 0.000 0.965 52 Y CA -0.603 57.461 58.100 -0.059 0.000 1.078 52 Y CB 2.245 40.649 38.460 -0.093 0.000 1.193 52 Y HN 0.862 nan 8.280 nan 0.000 0.452 53 T N 8.798 123.117 114.554 -0.392 0.000 2.893 53 T HA 0.357 4.707 4.350 -0.000 0.000 0.324 53 T C -2.687 171.681 174.700 -0.553 0.000 1.082 53 T CA -1.291 60.587 62.100 -0.369 0.000 0.983 53 T CB 0.846 69.601 68.868 -0.189 0.000 1.005 53 T HN 0.429 nan 8.240 nan 0.000 0.475 54 P HA 0.143 nan 4.420 nan 0.000 0.269 54 P C 0.567 177.774 177.300 -0.154 0.000 1.209 54 P CA -0.249 62.682 63.100 -0.281 0.000 0.776 54 P CB 0.709 32.426 31.700 0.030 0.000 0.876 55 D N 1.176 121.483 120.400 -0.156 0.000 2.123 55 D HA -0.034 4.606 4.640 -0.000 0.000 0.200 55 D C 0.349 176.295 176.300 -0.591 0.000 0.976 55 D CA 1.637 55.408 54.000 -0.381 0.000 0.831 55 D CB -0.039 40.536 40.800 -0.376 0.000 0.974 55 D HN 0.320 nan 8.370 nan 0.000 0.469 56 F N -0.421 119.574 119.950 0.076 0.000 2.576 56 F HA 0.431 4.958 4.527 -0.000 0.000 0.313 56 F C -0.435 175.408 175.800 0.071 0.000 1.078 56 F CA -1.263 56.777 58.000 0.068 0.000 0.921 56 F CB 1.964 40.994 39.000 0.050 0.000 1.232 56 F HN -0.330 nan 8.300 nan 0.000 0.459 57 L N 3.783 125.103 121.223 0.162 0.000 2.372 57 L HA 0.617 4.957 4.340 -0.000 0.000 0.274 57 L C -1.381 175.462 176.870 -0.044 0.000 0.988 57 L CA -0.404 54.351 54.840 -0.142 0.000 0.833 57 L CB 1.092 42.945 42.059 -0.344 0.000 1.236 57 L HN 0.541 nan 8.230 nan 0.000 0.410 58 L N 6.327 127.513 121.223 -0.061 0.000 2.439 58 L HA 0.430 4.770 4.340 -0.000 0.000 0.261 58 L C -1.234 175.611 176.870 -0.042 0.000 1.153 58 L CA -1.579 53.251 54.840 -0.016 0.000 0.808 58 L CB 0.474 42.538 42.059 0.009 0.000 1.126 58 L HN 0.481 nan 8.230 nan 0.000 0.460 59 P HA -0.140 nan 4.420 nan 0.000 0.219 59 P C 0.502 177.796 177.300 -0.010 0.000 1.146 59 P CA 1.043 64.140 63.100 -0.004 0.000 0.808 59 P CB -0.025 31.677 31.700 0.004 0.000 0.779 60 N N -1.444 117.245 118.700 -0.018 0.000 2.383 60 N HA 0.098 4.838 4.740 -0.000 0.000 0.192 60 N C 1.178 176.659 175.510 -0.048 0.000 1.141 60 N CA 0.704 53.742 53.050 -0.020 0.000 0.851 60 N CB -0.851 37.631 38.487 -0.008 0.000 0.976 60 N HN 0.177 nan 8.380 nan 0.000 0.465 61 G N -0.233 108.512 108.800 -0.092 0.000 2.176 61 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.232 61 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.232 61 G C -0.214 174.569 174.900 -0.196 0.000 0.986 61 G CA -0.021 44.985 45.100 -0.157 0.000 0.643 61 G HN 0.367 nan 8.290 nan 0.000 0.522 62 I N 1.322 121.805 120.570 -0.144 0.000 2.416 62 I HA 0.434 4.604 4.170 -0.000 0.000 0.288 62 I C 0.306 176.371 176.117 -0.088 0.000 1.051 62 I CA -0.568 60.676 61.300 -0.093 0.000 1.375 62 I CB 0.465 38.416 38.000 -0.082 0.000 1.407 62 I HN -0.010 nan 8.210 nan 0.000 0.516 63 F N 5.528 125.479 119.950 0.002 0.000 2.385 63 F HA 0.452 4.979 4.527 -0.000 0.000 0.336 63 F C 0.147 175.997 175.800 0.083 0.000 1.100 63 F CA -0.469 57.563 58.000 0.054 0.000 1.116 63 F CB 1.455 40.480 39.000 0.041 0.000 1.166 63 F HN 0.030 nan 8.300 nan 0.000 0.511 64 V N 3.305 123.432 119.914 0.355 0.000 2.531 64 V HA 0.370 4.490 4.120 -0.000 0.000 0.301 64 V C -0.608 175.658 176.094 0.288 0.000 1.034 64 V CA -0.979 61.510 62.300 0.316 0.000 0.865 64 V CB 1.813 33.843 31.823 0.345 0.000 0.995 64 V HN 0.527 nan 8.190 nan 0.000 0.424 65 K N 3.361 123.871 120.400 0.184 0.000 2.206 65 K HA 0.644 4.964 4.320 -0.000 0.000 0.264 65 K C -0.038 176.575 176.600 0.022 0.000 0.967 65 K CA -0.182 56.156 56.287 0.086 0.000 0.844 65 K CB 1.451 34.020 32.500 0.115 0.000 1.099 65 K HN 0.846 nan 8.250 nan 0.000 0.441 66 T N 1.725 116.307 114.554 0.046 0.000 2.829 66 T HA 0.586 4.936 4.350 -0.000 0.000 0.282 66 T C -0.471 174.208 174.700 -0.035 0.000 0.990 66 T CA -0.902 61.207 62.100 0.014 0.000 1.028 66 T CB 0.968 69.915 68.868 0.130 0.000 0.951 66 T HN 0.292 nan 8.240 nan 0.000 0.460 67 K N 1.930 122.280 120.400 -0.083 0.000 2.468 67 K HA 0.549 4.869 4.320 -0.000 0.000 0.252 67 K C 0.663 177.379 176.600 0.194 0.000 0.932 67 K CA -0.731 55.566 56.287 0.016 0.000 0.794 67 K CB 2.353 34.765 32.500 -0.146 0.000 1.241 67 K HN 0.833 nan 8.250 nan 0.000 0.428 68 G N 2.173 111.101 108.800 0.213 0.000 2.548 68 G HA2 0.106 4.066 3.960 -0.000 0.000 0.221 68 G HA3 0.106 4.066 3.960 -0.000 0.000 0.221 68 G C -0.033 175.081 174.900 0.356 0.000 1.796 68 G CA -0.167 45.082 45.100 0.249 0.000 0.889 68 G HN 0.313 nan 8.290 nan 0.000 0.599 69 L N 0.165 121.563 121.223 0.292 0.000 2.426 69 L HA 0.273 4.612 4.340 -0.000 0.000 0.271 69 L C -1.008 176.066 176.870 0.340 0.000 1.169 69 L CA 0.124 55.168 54.840 0.339 0.000 0.836 69 L CB 1.049 43.239 42.059 0.218 0.000 1.112 69 L HN 0.534 nan 8.230 nan 0.000 0.465 70 W N 5.246 126.523 121.300 -0.037 0.000 2.258 70 W HA 0.312 4.972 4.660 -0.000 0.000 0.287 70 W C -0.021 176.313 176.519 -0.308 0.000 1.024 70 W CA -0.706 56.464 57.345 -0.292 0.000 1.377 70 W CB 0.485 29.576 29.460 -0.614 0.000 1.351 70 W HN 0.501 nan 8.180 nan 0.000 0.334 71 E N 0.979 121.089 120.200 -0.149 0.000 2.376 71 E HA 0.046 4.396 4.350 -0.000 0.000 0.254 71 E C 1.150 177.518 176.600 -0.387 0.000 1.213 71 E CA 0.039 56.323 56.400 -0.192 0.000 0.945 71 E CB 1.229 30.892 29.700 -0.060 0.000 1.057 71 E HN 0.204 nan 8.360 nan 0.000 0.479 72 S N 0.701 116.239 115.700 -0.270 0.000 2.378 72 S HA -0.299 4.171 4.470 -0.000 0.000 0.229 72 S C 1.607 176.030 174.600 -0.294 0.000 1.052 72 S CA 2.418 60.444 58.200 -0.290 0.000 1.084 72 S CB -0.346 62.748 63.200 -0.177 0.000 0.950 72 S HN 0.630 nan 8.310 nan 0.000 0.440 73 D N 0.137 120.414 120.400 -0.206 0.000 2.104 73 D HA -0.139 4.501 4.640 -0.000 0.000 0.194 73 D C 1.585 177.774 176.300 -0.186 0.000 0.994 73 D CA 1.790 55.692 54.000 -0.162 0.000 0.830 73 D CB -0.318 40.421 40.800 -0.101 0.000 0.959 73 D HN 0.366 nan 8.370 nan 0.000 0.452 74 D N -0.502 119.772 120.400 -0.210 0.000 2.117 74 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 74 D C 2.295 178.427 176.300 -0.279 0.000 0.987 74 D CA 0.723 54.635 54.000 -0.146 0.000 0.829 74 D CB -0.162 40.619 40.800 -0.033 0.000 0.961 74 D HN 0.278 nan 8.370 nan 0.000 0.460 75 R N 0.646 120.709 120.500 -0.729 0.000 2.083 75 R HA -0.082 4.258 4.340 -0.000 0.000 0.237 75 R C 2.250 178.383 176.300 -0.279 0.000 1.137 75 R CA 1.062 56.656 56.100 -0.843 0.000 0.951 75 R CB -0.125 29.327 30.300 -1.413 0.000 0.851 75 R HN 0.211 nan 8.270 nan 0.000 0.434 76 K N 0.803 121.058 120.400 -0.242 0.000 2.057 76 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 76 K C 2.076 178.619 176.600 -0.095 0.000 1.049 76 K CA 1.304 57.518 56.287 -0.121 0.000 0.931 76 K CB -0.037 32.391 32.500 -0.120 0.000 0.714 76 K HN 0.108 nan 8.250 nan 0.000 0.440 77 K N -0.200 120.128 120.400 -0.119 0.000 2.097 77 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 77 K C 2.072 178.583 176.600 -0.149 0.000 1.049 77 K CA 1.432 57.635 56.287 -0.140 0.000 0.933 77 K CB -0.204 32.205 32.500 -0.152 0.000 0.717 77 K HN 0.242 nan 8.250 nan 0.000 0.442 78 H N 0.835 119.820 119.070 -0.141 0.000 2.353 78 H HA -0.046 4.510 4.556 -0.000 0.000 0.300 78 H C 1.786 177.072 175.328 -0.069 0.000 1.090 78 H CA 1.555 57.537 56.048 -0.110 0.000 1.327 78 H CB 0.051 29.913 29.762 0.168 0.000 1.383 78 H HN 0.040 nan 8.280 nan 0.000 0.508 79 L N -0.250 121.029 121.223 0.092 0.000 2.093 79 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 79 L C 2.343 179.192 176.870 -0.035 0.000 1.085 79 L CA 0.818 55.681 54.840 0.039 0.000 0.755 79 L CB -0.403 41.657 42.059 0.001 0.000 0.904 79 L HN 0.338 nan 8.230 nan 0.000 0.435 80 L N -0.316 120.866 121.223 -0.069 0.000 2.093 80 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 80 L C 2.498 179.313 176.870 -0.092 0.000 1.085 80 L CA 1.250 56.046 54.840 -0.073 0.000 0.755 80 L CB -0.363 41.650 42.059 -0.078 0.000 0.904 80 L HN 0.203 nan 8.230 nan 0.000 0.435 81 I N -0.519 119.950 120.570 -0.169 0.000 2.226 81 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 81 I C 2.769 178.810 176.117 -0.126 0.000 1.100 81 I CA 1.255 62.442 61.300 -0.188 0.000 1.374 81 I CB -0.284 37.444 38.000 -0.453 0.000 1.057 81 I HN 0.173 nan 8.210 nan 0.000 0.413 82 R N 0.602 121.009 120.500 -0.154 0.000 2.081 82 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 82 R C 2.224 178.505 176.300 -0.030 0.000 1.131 82 R CA 1.559 57.620 56.100 -0.065 0.000 0.960 82 R CB -0.290 30.010 30.300 0.001 0.000 0.856 82 R HN 0.443 nan 8.270 nan 0.000 0.436 83 E N 0.429 120.608 120.200 -0.035 0.000 2.051 83 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 83 E C 2.031 178.589 176.600 -0.070 0.000 0.991 83 E CA 1.195 57.572 56.400 -0.037 0.000 0.799 83 E CB 0.041 29.721 29.700 -0.033 0.000 0.748 83 E HN 0.405 nan 8.360 nan 0.000 0.449 84 Q N -0.696 119.050 119.800 -0.091 0.000 2.389 84 Q HA -0.007 4.333 4.340 -0.000 0.000 0.204 84 Q C 0.288 176.041 176.000 -0.410 0.000 0.944 84 Q CA 0.573 56.258 55.803 -0.197 0.000 0.908 84 Q CB 0.498 29.143 28.738 -0.156 0.000 1.002 84 Q HN 0.272 nan 8.270 nan 0.000 0.493 85 H N -0.281 118.746 119.070 -0.071 0.000 2.439 85 H HA 0.141 4.697 4.556 -0.000 0.000 0.230 85 H C -1.924 173.367 175.328 -0.062 0.000 1.420 85 H CA -1.500 54.506 56.048 -0.070 0.000 1.305 85 H CB 1.082 30.786 29.762 -0.097 0.000 1.667 85 H HN 0.152 nan 8.280 nan 0.000 0.515 86 P HA -0.121 nan 4.420 nan 0.000 0.230 86 P C 1.213 178.523 177.300 0.016 0.000 1.158 86 P CA 0.835 63.938 63.100 0.005 0.000 0.769 86 P CB 0.404 32.096 31.700 -0.013 0.000 0.807 87 E N 0.320 120.538 120.200 0.030 0.000 2.481 87 E HA -0.011 4.339 4.350 -0.000 0.000 0.195 87 E C 0.396 177.016 176.600 0.035 0.000 1.047 87 E CA 0.158 56.574 56.400 0.028 0.000 0.867 87 E CB -0.503 29.215 29.700 0.030 0.000 0.858 87 E HN 0.329 nan 8.360 nan 0.000 0.513 88 L N 1.331 122.580 121.223 0.043 0.000 2.334 88 L HA 0.352 4.692 4.340 -0.000 0.000 0.275 88 L C -0.046 176.859 176.870 0.059 0.000 1.036 88 L CA -0.882 53.989 54.840 0.052 0.000 0.807 88 L CB 1.334 43.375 42.059 -0.030 0.000 1.231 88 L HN -0.151 nan 8.230 nan 0.000 0.438 89 D N 3.622 124.088 120.400 0.111 0.000 2.454 89 D HA 0.414 5.054 4.640 -0.000 0.000 0.225 89 D C -0.784 175.590 176.300 0.123 0.000 1.081 89 D CA -0.191 53.846 54.000 0.061 0.000 0.864 89 D CB 0.656 41.458 40.800 0.003 0.000 1.040 89 D HN 0.273 nan 8.370 nan 0.000 0.517 90 I N 3.920 124.546 120.570 0.094 0.000 2.406 90 I HA 0.431 4.601 4.170 -0.000 0.000 0.290 90 I C 0.525 176.717 176.117 0.126 0.000 0.999 90 I CA -0.735 60.656 61.300 0.151 0.000 1.124 90 I CB 1.482 39.551 38.000 0.114 0.000 1.289 90 I HN 0.045 nan 8.210 nan 0.000 0.441 91 R N 6.031 126.579 120.500 0.080 0.000 2.888 91 R HA 0.774 5.114 4.340 -0.000 0.000 0.266 91 R C -1.162 175.192 176.300 0.090 0.000 1.020 91 R CA -1.034 55.061 56.100 -0.007 0.000 0.963 91 R CB 2.661 32.693 30.300 -0.447 0.000 1.197 91 R HN 0.467 nan 8.270 nan 0.000 0.481 92 I N 1.072 121.672 120.570 0.049 0.000 2.465 92 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 92 I C -0.671 175.353 176.117 -0.155 0.000 1.014 92 I CA -1.124 60.042 61.300 -0.223 0.000 1.093 92 I CB 2.300 39.789 38.000 -0.852 0.000 1.267 92 I HN 0.147 nan 8.210 nan 0.000 0.431 93 V N 6.537 126.344 119.914 -0.177 0.000 2.347 93 V HA 0.405 4.525 4.120 -0.000 0.000 0.280 93 V C -0.381 175.605 176.094 -0.180 0.000 1.021 93 V CA -0.368 61.880 62.300 -0.087 0.000 0.847 93 V CB 1.128 32.942 31.823 -0.016 0.000 0.990 93 V HN 0.392 nan 8.190 nan 0.000 0.444 94 F N 2.106 122.098 119.950 0.071 0.000 2.432 94 F HA 0.335 4.862 4.527 0.000 0.000 0.329 94 F C 1.727 177.571 175.800 0.072 0.000 1.076 94 F CA -0.123 57.914 58.000 0.062 0.000 1.018 94 F CB 1.886 40.944 39.000 0.098 0.000 1.201 94 F HN 0.449 nan 8.300 nan 0.000 0.489 95 S N 0.126 116.007 115.700 0.302 0.000 2.368 95 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 95 S C 0.495 175.193 174.600 0.163 0.000 1.029 95 S CA 1.130 59.438 58.200 0.180 0.000 0.988 95 S CB -0.069 63.222 63.200 0.151 0.000 0.838 95 S HN 0.497 nan 8.310 nan 0.000 0.462 96 S N 0.015 115.823 115.700 0.180 0.000 2.649 96 S HA 0.325 4.795 4.470 -0.000 0.000 0.274 96 S C 0.440 175.004 174.600 -0.059 0.000 1.176 96 S CA -0.478 57.763 58.200 0.068 0.000 0.988 96 S CB 1.444 64.638 63.200 -0.010 0.000 1.071 96 S HN 0.231 nan 8.310 nan 0.000 0.478 97 S N 4.435 120.096 115.700 -0.065 0.000 2.603 97 S HA 0.141 4.611 4.470 -0.000 0.000 0.220 97 S C 1.443 175.853 174.600 -0.317 0.000 0.967 97 S CA -0.238 57.755 58.200 -0.345 0.000 0.920 97 S CB -0.128 63.010 63.200 -0.104 0.000 0.773 97 S HN 0.663 nan 8.310 nan 0.000 0.529 98 R N 1.437 121.805 120.500 -0.221 0.000 2.240 98 R HA 0.119 4.459 4.340 -0.000 0.000 0.203 98 R C 0.131 176.235 176.300 -0.327 0.000 1.011 98 R CA 0.342 56.319 56.100 -0.205 0.000 1.007 98 R CB -0.705 29.527 30.300 -0.114 0.000 0.911 98 R HN 0.386 nan 8.270 nan 0.000 0.468 99 T N 2.585 116.837 114.554 -0.502 0.000 2.933 99 T HA -0.028 4.322 4.350 -0.000 0.000 0.306 99 T C 0.582 174.820 174.700 -0.771 0.000 1.045 99 T CA 0.472 62.164 62.100 -0.679 0.000 1.143 99 T CB 0.685 68.957 68.868 -0.994 0.000 1.003 99 T HN -0.139 nan 8.240 nan 0.000 0.540 100 K N 2.712 122.831 120.400 -0.468 0.000 2.202 100 K HA 0.234 4.554 4.320 -0.000 0.000 0.264 100 K C 1.643 178.078 176.600 -0.274 0.000 1.010 100 K CA -0.445 55.641 56.287 -0.335 0.000 0.940 100 K CB 0.592 32.951 32.500 -0.235 0.000 0.983 100 K HN 0.498 nan 8.250 nan 0.000 0.475 101 L N 1.189 122.288 121.223 -0.206 0.000 2.081 101 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 101 L C 0.376 177.263 176.870 0.027 0.000 1.080 101 L CA 1.515 56.315 54.840 -0.068 0.000 0.754 101 L CB -0.444 41.462 42.059 -0.255 0.000 0.893 101 L HN 0.671 nan 8.230 nan 0.000 0.433 102 Y N -4.719 115.582 120.300 0.002 0.000 2.732 102 Y HA 0.430 4.980 4.550 -0.000 0.000 0.342 102 Y C -0.446 175.443 175.900 -0.017 0.000 1.203 102 Y CA -2.708 55.389 58.100 -0.005 0.000 1.092 102 Y CB 0.194 38.645 38.460 -0.015 0.000 1.345 102 Y HN -0.312 nan 8.280 nan 0.000 0.458 103 K N 1.626 122.150 120.400 0.205 0.000 2.440 103 K HA 0.369 4.689 4.320 -0.000 0.000 0.275 103 K C 1.095 177.774 176.600 0.132 0.000 1.082 103 K CA 1.895 58.249 56.287 0.113 0.000 1.135 103 K CB -0.479 32.079 32.500 0.096 0.000 0.864 103 K HN 1.515 nan 8.250 nan 0.000 0.479 104 G N 2.020 110.836 108.800 0.026 0.000 2.213 104 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.236 104 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.236 104 G C 0.184 175.050 174.900 -0.056 0.000 0.991 104 G CA 0.294 45.406 45.100 0.020 0.000 0.629 104 G HN 0.856 nan 8.290 nan 0.000 0.517 105 S N 1.029 116.591 115.700 -0.230 0.000 2.580 105 S HA 0.560 5.030 4.470 -0.000 0.000 0.274 105 S C -0.477 173.991 174.600 -0.221 0.000 1.329 105 S CA -0.292 57.676 58.200 -0.386 0.000 1.036 105 S CB 1.446 64.102 63.200 -0.907 0.000 0.919 105 S HN 0.064 nan 8.310 nan 0.000 0.515 106 P HA 0.139 nan 4.420 nan 0.000 0.230 106 P C -0.216 177.027 177.300 -0.094 0.000 1.168 106 P CA 0.480 63.524 63.100 -0.094 0.000 0.793 106 P CB 0.082 31.750 31.700 -0.054 0.000 0.851 107 T N 0.398 114.884 114.554 -0.113 0.000 2.806 107 T HA 0.378 4.728 4.350 -0.000 0.000 0.290 107 T C 0.498 175.146 174.700 -0.086 0.000 0.966 107 T CA -0.459 61.604 62.100 -0.063 0.000 1.060 107 T CB 0.755 69.622 68.868 -0.002 0.000 0.927 107 T HN 0.015 nan 8.240 nan 0.000 0.485 108 S N 2.560 118.224 115.700 -0.061 0.000 2.693 108 S HA 0.362 4.832 4.470 -0.000 0.000 0.276 108 S C 0.956 175.568 174.600 0.020 0.000 1.192 108 S CA -0.916 57.211 58.200 -0.123 0.000 0.994 108 S CB 0.489 63.596 63.200 -0.156 0.000 1.012 108 S HN 0.712 nan 8.310 nan 0.000 0.550 109 Y N 0.549 120.722 120.300 -0.212 0.000 2.165 109 Y HA -0.101 4.449 4.550 -0.000 0.000 0.286 109 Y C 2.815 178.534 175.900 -0.302 0.000 1.155 109 Y CA 0.551 58.518 58.100 -0.223 0.000 1.164 109 Y CB -0.822 37.194 38.460 -0.740 0.000 0.978 109 Y HN 0.887 nan 8.280 nan 0.000 0.513 110 G N 0.037 108.602 108.800 -0.392 0.000 2.422 110 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 110 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 110 G C 1.277 176.050 174.900 -0.211 0.000 1.146 110 G CA 1.058 45.723 45.100 -0.725 0.000 0.769 110 G HN 0.427 nan 8.290 nan 0.000 0.547 111 E N -0.609 119.588 120.200 -0.006 0.000 2.107 111 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 111 E C 2.006 178.708 176.600 0.170 0.000 0.982 111 E CA 0.467 56.920 56.400 0.088 0.000 0.809 111 E CB -0.199 29.541 29.700 0.066 0.000 0.756 111 E HN 0.490 nan 8.360 nan 0.000 0.459 112 F N 0.984 120.995 119.950 0.101 0.000 2.134 112 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 112 F C 2.113 178.110 175.800 0.327 0.000 1.097 112 F CA 1.168 59.302 58.000 0.223 0.000 1.264 112 F CB -0.221 38.910 39.000 0.217 0.000 1.001 112 F HN 0.022 nan 8.300 nan 0.000 0.479 113 C N 0.886 120.448 119.300 0.437 0.000 2.429 113 C HA -0.172 4.288 4.460 -0.000 0.000 0.277 113 C C 2.637 177.789 174.990 0.270 0.000 1.262 113 C CA 1.503 60.735 59.018 0.356 0.000 1.733 113 C CB -1.208 26.679 27.740 0.246 0.000 2.010 113 C HN 0.543 nan 8.230 nan 0.000 0.483 114 E N 0.587 120.936 120.200 0.248 0.000 2.110 114 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 114 E C 2.198 178.834 176.600 0.059 0.000 0.988 114 E CA 0.953 57.478 56.400 0.208 0.000 0.804 114 E CB -0.222 29.605 29.700 0.212 0.000 0.745 114 E HN 0.602 nan 8.360 nan 0.000 0.458 115 K N 0.500 120.874 120.400 -0.042 0.000 2.148 115 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 115 K C 0.928 177.281 176.600 -0.412 0.000 1.050 115 K CA 1.285 57.421 56.287 -0.252 0.000 0.942 115 K CB 0.038 32.300 32.500 -0.395 0.000 0.724 115 K HN 0.228 nan 8.250 nan 0.000 0.446 116 H N -1.631 117.341 119.070 -0.164 0.000 2.549 116 H HA 0.238 4.794 4.556 -0.000 0.000 0.279 116 H C 0.619 175.942 175.328 -0.007 0.000 1.018 116 H CA 0.465 56.434 56.048 -0.130 0.000 1.175 116 H CB 1.183 30.797 29.762 -0.248 0.000 1.485 116 H HN 0.461 nan 8.280 nan 0.000 0.543 117 G N 1.101 109.965 108.800 0.108 0.000 2.160 117 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.251 117 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.251 117 G C 0.069 175.065 174.900 0.160 0.000 1.008 117 G CA 0.074 45.244 45.100 0.116 0.000 0.724 117 G HN 0.383 nan 8.290 nan 0.000 0.514 118 I N 0.744 121.449 120.570 0.225 0.000 2.352 118 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 118 I C 0.865 177.166 176.117 0.308 0.000 1.036 118 I CA -0.306 61.141 61.300 0.245 0.000 1.336 118 I CB 0.871 39.020 38.000 0.249 0.000 1.407 118 I HN -0.013 nan 8.210 nan 0.000 0.497 119 K N 7.108 127.621 120.400 0.189 0.000 2.298 119 K HA 0.494 4.814 4.320 -0.000 0.000 0.280 119 K C -0.730 176.080 176.600 0.349 0.000 1.032 119 K CA -0.080 56.310 56.287 0.172 0.000 0.958 119 K CB 0.825 33.259 32.500 -0.110 0.000 0.978 119 K HN 0.470 nan 8.250 nan 0.000 0.472 120 F N -0.638 119.538 119.950 0.377 0.000 2.685 120 F HA 0.802 5.329 4.527 -0.000 0.000 0.315 120 F C -1.304 174.727 175.800 0.385 0.000 1.126 120 F CA -1.133 57.108 58.000 0.402 0.000 0.950 120 F CB 1.116 40.321 39.000 0.342 0.000 1.360 120 F HN 0.499 nan 8.300 nan 0.000 0.469 121 A N 0.674 123.664 122.820 0.283 0.000 2.567 121 A HA 0.732 5.052 4.320 -0.000 0.000 0.289 121 A C -2.227 175.487 177.584 0.217 0.000 1.177 121 A CA -0.798 51.226 52.037 -0.020 0.000 0.694 121 A CB 1.508 20.212 19.000 -0.493 0.000 1.292 121 A HN 0.806 nan 8.150 nan 0.000 0.425 122 D N 0.021 120.474 120.400 0.089 0.000 2.505 122 D HA 0.589 5.229 4.640 -0.000 0.000 0.249 122 D C 0.067 176.385 176.300 0.030 0.000 1.082 122 D CA -0.206 53.876 54.000 0.137 0.000 0.839 122 D CB 1.543 42.426 40.800 0.138 0.000 1.317 122 D HN 0.624 nan 8.370 nan 0.000 0.497 123 K N -0.280 120.152 120.400 0.053 0.000 6.035 123 K HA -0.236 4.084 4.320 -0.000 0.000 0.451 123 K C -0.258 176.320 176.600 -0.037 0.000 0.399 123 K CA 1.150 57.445 56.287 0.014 0.000 1.899 123 K CB -0.709 31.794 32.500 0.005 0.000 0.814 123 K HN 0.244 nan 8.250 nan 0.000 0.694 124 L N 0.137 121.304 121.223 -0.093 0.000 2.359 124 L HA 0.523 4.863 4.340 -0.000 0.000 0.256 124 L C -0.275 176.452 176.870 -0.239 0.000 1.026 124 L CA -0.688 54.066 54.840 -0.145 0.000 0.828 124 L CB 1.451 43.429 42.059 -0.135 0.000 1.406 124 L HN 0.121 nan 8.230 nan 0.000 0.413 125 I N 3.045 123.459 120.570 -0.260 0.000 2.556 125 I HA 0.137 4.307 4.170 -0.000 0.000 0.284 125 I C -1.781 174.083 176.117 -0.421 0.000 1.114 125 I CA -1.286 59.804 61.300 -0.349 0.000 1.418 125 I CB 0.752 38.639 38.000 -0.189 0.000 1.394 125 I HN 0.371 nan 8.210 nan 0.000 0.552 126 P HA 0.003 nan 4.420 nan 0.000 0.265 126 P C 0.290 177.403 177.300 -0.312 0.000 1.193 126 P CA -0.002 62.744 63.100 -0.590 0.000 0.765 126 P CB 0.929 32.037 31.700 -0.986 0.000 0.823 127 A N 4.101 126.807 122.820 -0.190 0.000 1.940 127 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 127 A C 1.859 179.421 177.584 -0.037 0.000 1.176 127 A CA 1.864 53.846 52.037 -0.093 0.000 0.631 127 A CB -0.985 17.971 19.000 -0.075 0.000 0.814 127 A HN 0.730 nan 8.150 nan 0.000 0.446 128 E N -1.761 118.414 120.200 -0.042 0.000 2.150 128 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 128 E C 1.655 178.367 176.600 0.186 0.000 0.985 128 E CA 1.062 57.492 56.400 0.049 0.000 0.814 128 E CB -0.391 29.337 29.700 0.046 0.000 0.752 128 E HN 0.746 nan 8.360 nan 0.000 0.466 129 W N 1.511 122.788 121.300 -0.040 0.000 2.381 129 W HA 0.082 4.742 4.660 -0.000 0.000 0.301 129 W C 2.179 178.678 176.519 -0.034 0.000 1.205 129 W CA 0.079 57.403 57.345 -0.035 0.000 1.285 129 W CB -0.717 28.720 29.460 -0.039 0.000 1.133 129 W HN 0.047 nan 8.180 nan 0.000 0.521 130 I N 0.384 121.073 120.570 0.198 0.000 2.423 130 I HA -0.301 3.869 4.170 -0.000 0.000 0.254 130 I C 1.954 178.109 176.117 0.064 0.000 1.151 130 I CA 1.440 62.797 61.300 0.094 0.000 1.421 130 I CB -0.444 37.577 38.000 0.035 0.000 1.079 130 I HN -0.060 nan 8.210 nan 0.000 0.431 131 K N 0.499 120.940 120.400 0.067 0.000 2.418 131 K HA 0.054 4.374 4.320 -0.000 0.000 0.195 131 K C 0.304 176.929 176.600 0.042 0.000 1.035 131 K CA 0.096 56.409 56.287 0.043 0.000 1.003 131 K CB 0.039 32.559 32.500 0.034 0.000 0.793 131 K HN 0.370 nan 8.250 nan 0.000 0.494 132 E N 2.734 122.967 120.200 0.055 0.000 2.437 132 E HA -0.010 4.340 4.350 -0.000 0.000 0.263 132 E C -2.287 174.321 176.600 0.014 0.000 1.030 132 E CA -1.529 54.890 56.400 0.031 0.000 0.934 132 E CB 0.142 29.853 29.700 0.018 0.000 0.943 132 E HN 0.053 nan 8.360 nan 0.000 0.444 133 P HA -0.063 nan 4.420 nan 0.000 0.268 133 P C -0.630 176.669 177.300 -0.002 0.000 1.205 133 P CA 0.116 63.218 63.100 0.004 0.000 0.771 133 P CB 0.597 32.298 31.700 0.003 0.000 0.858 134 K N 3.165 123.565 120.400 -0.000 0.000 2.448 134 K HA 0.035 4.355 4.320 -0.000 0.000 0.278 134 K C 0.289 176.886 176.600 -0.005 0.000 1.009 134 K CA 0.014 56.299 56.287 -0.003 0.000 0.995 134 K CB 0.239 32.742 32.500 0.005 0.000 0.917 134 K HN 0.476 nan 8.250 nan 0.000 0.481 135 K N 2.789 123.181 120.400 -0.013 0.000 2.371 135 K HA 0.293 4.613 4.320 -0.000 0.000 0.251 135 K C -0.937 175.654 176.600 -0.015 0.000 0.934 135 K CA -1.062 55.217 56.287 -0.013 0.000 0.798 135 K CB 1.709 34.197 32.500 -0.021 0.000 1.204 135 K HN 0.311 nan 8.250 nan 0.000 0.427 136 E N 1.744 121.940 120.200 -0.006 0.000 2.384 136 E HA 0.093 4.443 4.350 -0.000 0.000 0.266 136 E C -0.393 176.172 176.600 -0.059 0.000 1.012 136 E CA -0.337 56.063 56.400 -0.001 0.000 0.901 136 E CB 1.470 31.182 29.700 0.020 0.000 0.967 136 E HN 0.365 nan 8.360 nan 0.000 0.435 137 V N 5.555 125.384 119.914 -0.141 0.000 2.427 137 V HA 0.200 4.320 4.120 -0.000 0.000 0.286 137 V C -1.909 173.938 176.094 -0.411 0.000 1.034 137 V CA -1.548 60.529 62.300 -0.372 0.000 0.893 137 V CB 1.598 32.934 31.823 -0.812 0.000 0.982 137 V HN 0.529 nan 8.190 nan 0.000 0.452 138 P HA 0.209 nan 4.420 nan 0.000 0.238 138 P C 0.555 177.787 177.300 -0.114 0.000 1.794 138 P CA -0.150 62.888 63.100 -0.104 0.000 1.088 138 P CB 0.002 31.683 31.700 -0.031 0.000 1.923 139 F N 0.854 120.845 119.950 0.069 0.000 2.250 139 F HA -0.170 4.356 4.527 -0.000 0.000 0.301 139 F C 1.935 177.766 175.800 0.051 0.000 1.077 139 F CA 1.239 59.279 58.000 0.067 0.000 1.348 139 F CB -0.622 38.410 39.000 0.053 0.000 1.040 139 F HN 0.172 nan 8.300 nan 0.000 0.509 140 D N -0.102 120.411 120.400 0.188 0.000 2.263 140 D HA -0.112 4.528 4.640 -0.000 0.000 0.208 140 D C 2.089 178.444 176.300 0.092 0.000 0.971 140 D CA 0.756 54.830 54.000 0.122 0.000 0.867 140 D CB -0.177 40.677 40.800 0.091 0.000 0.929 140 D HN 0.257 nan 8.370 nan 0.000 0.492 141 R N -0.261 120.286 120.500 0.080 0.000 2.276 141 R HA 0.103 4.443 4.340 -0.000 0.000 0.196 141 R C 0.396 176.731 176.300 0.058 0.000 0.961 141 R CA -0.022 56.127 56.100 0.082 0.000 1.024 141 R CB 0.173 30.533 30.300 0.101 0.000 0.940 141 R HN 0.132 nan 8.270 nan 0.000 0.480 142 L N 0.400 121.656 121.223 0.055 0.000 2.335 142 L HA 0.473 4.813 4.340 -0.000 0.000 0.268 142 L C 0.359 177.272 176.870 0.071 0.000 1.016 142 L CA -0.692 54.169 54.840 0.035 0.000 0.805 142 L CB 0.809 42.910 42.059 0.069 0.000 1.311 142 L HN -0.113 nan 8.230 nan 0.000 0.456 143 K N 0.626 121.056 120.400 0.051 0.000 2.413 143 K HA 0.594 4.914 4.320 -0.000 0.000 0.257 143 K C -0.340 176.295 176.600 0.058 0.000 0.946 143 K CA -0.827 55.491 56.287 0.051 0.000 0.823 143 K CB 1.154 33.672 32.500 0.029 0.000 1.109 143 K HN 0.634 nan 8.250 nan 0.000 0.427 144 R N 1.219 121.755 120.500 0.061 0.000 2.643 144 R HA 0.458 4.798 4.340 -0.000 0.000 0.270 144 R C 0.679 176.995 176.300 0.028 0.000 1.061 144 R CA 0.662 56.793 56.100 0.051 0.000 1.107 144 R CB 0.460 30.779 30.300 0.033 0.000 0.999 144 R HN 0.797 nan 8.270 nan 0.000 0.460 145 K N 0.000 120.413 120.400 0.021 0.000 2.780 145 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 145 K CA 0.000 56.290 56.287 0.005 0.000 0.838 145 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543