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 2p1w_1_A DATA FIRST_RESID 28 DATA SEQUENCE STNKHLKNNF NSLHNQXRKX PVSHFKEALD VPDYSGXRXX GFFAXSQGFQ DATA SEQUENCE LNNHGYDVFI HARRESPXSQ GKFAGDKFHI SVLRDXVPQA FQALSGLLFS DATA SEQUENCE EDSPVDKWKV TDXEKVVQQA RVSLGAQFTL YIKPDQENSQ YSASFLHKTR DATA SEQUENCE QFIECLESRL SENGVISGQC PESDVHPENW KYLSYRNELR XXXXXXXXQR DATA SEQUENCE QALREEPFYR LXTE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.624 174.600 0.041 0.000 1.055 28 S CA 0.000 58.210 58.200 0.017 0.000 1.107 28 S CB 0.000 63.208 63.200 0.013 0.000 0.593 29 T N 1.550 116.114 114.554 0.017 0.000 2.737 29 T HA -0.049 4.298 4.350 -0.005 0.000 0.265 29 T C 1.666 176.470 174.700 0.173 0.000 1.038 29 T CA 2.026 64.152 62.100 0.043 0.000 1.144 29 T CB -0.814 68.020 68.868 -0.055 0.000 0.866 29 T HN 0.651 nan 8.240 nan 0.000 0.434 30 N N 0.990 119.769 118.700 0.133 0.000 2.166 30 N HA -0.061 4.676 4.740 -0.005 0.000 0.186 30 N C 1.735 177.322 175.510 0.129 0.000 1.019 30 N CA 1.113 54.253 53.050 0.149 0.000 0.856 30 N CB -0.136 38.405 38.487 0.090 0.000 0.993 30 N HN 0.341 nan 8.380 nan 0.000 0.426 31 K N -0.559 119.905 120.400 0.106 0.000 2.063 31 K HA -0.226 4.091 4.320 -0.005 0.000 0.208 31 K C 2.163 178.836 176.600 0.121 0.000 1.048 31 K CA 1.261 57.601 56.287 0.088 0.000 0.928 31 K CB -0.341 32.203 32.500 0.073 0.000 0.713 31 K HN 0.405 nan 8.250 nan 0.000 0.442 32 H N 0.883 120.001 119.070 0.081 0.000 2.357 32 H HA -0.087 4.466 4.556 -0.005 0.000 0.301 32 H C 2.054 177.470 175.328 0.146 0.000 1.082 32 H CA 1.606 57.716 56.048 0.103 0.000 1.342 32 H CB -0.080 29.743 29.762 0.102 0.000 1.389 32 H HN 0.193 nan 8.280 nan 0.000 0.511 33 L N 0.672 122.025 121.223 0.217 0.000 2.042 33 L HA -0.205 4.133 4.340 -0.005 0.000 0.210 33 L C 2.870 179.805 176.870 0.108 0.000 1.076 33 L CA 1.531 56.495 54.840 0.207 0.000 0.749 33 L CB -0.308 41.948 42.059 0.328 0.000 0.893 33 L HN 0.245 nan 8.230 nan 0.000 0.432 34 K N -0.169 120.256 120.400 0.041 0.000 2.057 34 K HA -0.128 4.189 4.320 -0.005 0.000 0.207 34 K C 1.711 178.312 176.600 0.001 0.000 1.049 34 K CA 1.302 57.563 56.287 -0.043 0.000 0.931 34 K CB -0.198 32.269 32.500 -0.055 0.000 0.714 34 K HN 0.335 nan 8.250 nan 0.000 0.440 35 N N 0.756 119.451 118.700 -0.009 0.000 2.515 35 N HA -0.033 4.705 4.740 -0.005 0.000 0.185 35 N C 0.483 175.980 175.510 -0.022 0.000 1.109 35 N CA 0.634 53.679 53.050 -0.009 0.000 0.903 35 N CB 0.206 38.688 38.487 -0.009 0.000 0.969 35 N HN 0.247 nan 8.380 nan 0.000 0.450 36 N N -0.323 118.343 118.700 -0.056 0.000 2.194 36 N HA 0.032 4.769 4.740 -0.005 0.000 0.231 36 N C 0.776 176.335 175.510 0.082 0.000 1.247 36 N CA -0.286 52.731 53.050 -0.055 0.000 0.884 36 N CB 0.261 38.586 38.487 -0.270 0.000 1.146 36 N HN 0.008 nan 8.380 nan 0.000 0.516 37 F N 3.188 123.114 119.950 -0.039 0.000 2.045 37 F HA -0.244 4.281 4.527 -0.004 0.000 0.297 37 F C 1.928 177.740 175.800 0.020 0.000 1.114 37 F CA 1.821 59.818 58.000 -0.004 0.000 1.207 37 F CB -0.306 38.686 39.000 -0.013 0.000 0.964 37 F HN 0.075 nan 8.300 nan 0.000 0.486 38 N N -0.699 118.013 118.700 0.020 0.000 2.270 38 N HA -0.148 4.589 4.740 -0.005 0.000 0.181 38 N C 2.148 177.652 175.510 -0.011 0.000 1.016 38 N CA 1.251 54.256 53.050 -0.075 0.000 0.870 38 N CB -0.469 38.011 38.487 -0.011 0.000 0.979 38 N HN 0.331 nan 8.380 nan 0.000 0.431 39 S N 1.306 117.016 115.700 0.016 0.000 2.356 39 S HA 0.013 4.480 4.470 -0.005 0.000 0.223 39 S C 2.114 176.725 174.600 0.018 0.000 1.032 39 S CA 0.621 58.831 58.200 0.017 0.000 1.005 39 S CB -0.198 63.017 63.200 0.025 0.000 0.867 39 S HN 0.178 nan 8.310 nan 0.000 0.449 40 L N 0.375 121.620 121.223 0.037 0.000 2.017 40 L HA -0.118 4.220 4.340 -0.005 0.000 0.208 40 L C 2.618 179.491 176.870 0.005 0.000 1.073 40 L CA 1.998 56.870 54.840 0.053 0.000 0.745 40 L CB -0.826 41.297 42.059 0.107 0.000 0.894 40 L HN 0.472 nan 8.230 nan 0.000 0.432 41 H N 0.535 119.525 119.070 -0.133 0.000 2.319 41 H HA -0.167 4.387 4.556 -0.004 0.000 0.299 41 H C 2.137 177.391 175.328 -0.124 0.000 1.092 41 H CA 2.082 58.023 56.048 -0.178 0.000 1.302 41 H CB 0.030 29.600 29.762 -0.319 0.000 1.373 41 H HN 0.217 nan 8.280 nan 0.000 0.497 42 N N 0.675 119.316 118.700 -0.097 0.000 2.205 42 N HA -0.109 4.628 4.740 -0.005 0.000 0.186 42 N C 0.572 175.999 175.510 -0.138 0.000 1.015 42 N CA 0.779 53.758 53.050 -0.119 0.000 0.862 42 N CB -0.159 38.304 38.487 -0.039 0.000 0.986 42 N HN 0.594 nan 8.380 nan 0.000 0.429 49 V N -0.535 119.425 119.914 0.077 0.000 2.928 49 V HA 0.343 4.460 4.120 -0.005 0.000 0.307 49 V C 0.575 176.679 176.094 0.017 0.000 1.105 49 V CA 0.167 62.508 62.300 0.069 0.000 1.223 49 V CB -0.065 31.767 31.823 0.015 0.000 0.930 49 V HN 0.602 nan 8.190 nan 0.000 0.499 50 S N 2.263 117.902 115.700 -0.102 0.000 2.617 50 S HA 0.414 4.881 4.470 -0.005 0.000 0.269 50 S C -0.315 174.046 174.600 -0.398 0.000 1.292 50 S CA -0.196 57.818 58.200 -0.311 0.000 1.010 50 S CB 0.541 63.379 63.200 -0.603 0.000 0.944 50 S HN 1.143 nan 8.310 nan 0.000 0.536 51 H N 0.483 119.218 119.070 -0.557 0.000 2.547 51 H HA 0.549 5.104 4.556 -0.002 0.000 0.342 51 H C -1.831 173.191 175.328 -0.511 0.000 1.048 51 H CA -0.781 55.029 56.048 -0.397 0.000 1.204 51 H CB 0.284 29.940 29.762 -0.177 0.000 1.493 51 H HN 0.388 nan 8.280 nan 0.000 0.511 52 F N 3.818 123.430 119.950 -0.564 0.000 2.427 52 F HA 0.276 4.801 4.527 -0.002 0.000 0.348 52 F C 0.294 175.786 175.800 -0.514 0.000 1.125 52 F CA -0.961 56.820 58.000 -0.365 0.000 0.989 52 F CB 1.514 40.463 39.000 -0.086 0.000 1.165 52 F HN 0.451 nan 8.300 nan 0.000 0.442 53 K N 4.366 124.663 120.400 -0.172 0.000 2.278 53 K HA 0.145 4.463 4.320 -0.005 0.000 0.289 53 K C -0.098 176.538 176.600 0.060 0.000 1.080 53 K CA -0.082 56.186 56.287 -0.031 0.000 0.934 53 K CB 0.233 32.795 32.500 0.103 0.000 1.093 53 K HN 0.682 nan 8.250 nan 0.000 0.459 54 E N 1.839 122.065 120.200 0.043 0.000 2.398 54 E HA 0.097 4.444 4.350 -0.005 0.000 0.263 54 E C -0.371 176.271 176.600 0.070 0.000 1.046 54 E CA -0.425 56.009 56.400 0.056 0.000 0.908 54 E CB 0.997 30.704 29.700 0.012 0.000 0.963 54 E HN 0.637 nan 8.360 nan 0.000 0.431 55 A N 2.899 125.774 122.820 0.091 0.000 2.316 55 A HA 0.303 4.620 4.320 -0.005 0.000 0.284 55 A C 0.452 178.061 177.584 0.042 0.000 1.115 55 A CA -0.348 51.743 52.037 0.089 0.000 0.812 55 A CB 0.422 19.510 19.000 0.147 0.000 1.064 55 A HN 0.721 nan 8.150 nan 0.000 0.489 56 L N 0.216 121.455 121.223 0.025 0.000 2.526 56 L HA 0.135 4.472 4.340 -0.005 0.000 0.210 56 L C 0.563 177.426 176.870 -0.012 0.000 1.048 56 L CA 0.279 55.123 54.840 0.007 0.000 0.852 56 L CB 0.094 42.161 42.059 0.014 0.000 1.128 56 L HN 0.769 nan 8.230 nan 0.000 0.482 57 D N 1.624 122.016 120.400 -0.014 0.000 2.671 57 D HA 0.185 4.823 4.640 -0.005 0.000 0.228 57 D C -0.262 175.977 176.300 -0.102 0.000 1.102 57 D CA 0.129 54.109 54.000 -0.034 0.000 1.044 57 D CB -0.068 40.725 40.800 -0.013 0.000 1.113 57 D HN -0.000 nan 8.370 nan 0.000 0.480 58 V N -0.547 119.284 119.914 -0.137 0.000 3.113 58 V HA 0.815 4.932 4.120 -0.005 0.000 0.316 58 V C -2.469 173.544 176.094 -0.136 0.000 1.125 58 V CA -2.052 60.064 62.300 -0.307 0.000 1.026 58 V CB 1.267 32.839 31.823 -0.418 0.000 1.080 58 V HN -0.019 nan 8.190 nan 0.000 0.444 59 P HA 0.444 nan 4.420 nan 0.000 0.276 59 P C -1.315 176.143 177.300 0.262 0.000 1.244 59 P CA -0.149 62.993 63.100 0.071 0.000 0.801 59 P CB 0.370 32.117 31.700 0.079 0.000 1.006 60 D N -0.564 119.966 120.400 0.217 0.000 2.432 60 D HA 0.046 4.684 4.640 -0.005 0.000 0.258 60 D C 0.859 177.335 176.300 0.293 0.000 1.146 60 D CA -0.516 53.675 54.000 0.318 0.000 1.015 60 D CB -0.068 40.845 40.800 0.189 0.000 1.107 60 D HN 0.287 nan 8.370 nan 0.000 0.529 61 Y N 0.527 120.925 120.300 0.164 0.000 2.114 61 Y HA -0.266 4.281 4.550 -0.005 0.000 0.282 61 Y C 2.529 178.338 175.900 -0.151 0.000 1.165 61 Y CA 2.504 60.495 58.100 -0.182 0.000 1.148 61 Y CB -0.696 37.722 38.460 -0.069 0.000 0.972 61 Y HN 0.488 nan 8.280 nan 0.000 0.504 62 S N -0.233 115.418 115.700 -0.082 0.000 2.400 62 S HA -0.034 4.433 4.470 -0.005 0.000 0.232 62 S C 1.597 176.099 174.600 -0.163 0.000 1.025 62 S CA 0.501 58.610 58.200 -0.152 0.000 0.993 62 S CB -1.490 61.696 63.200 -0.023 0.000 0.808 62 S HN 0.517 nan 8.310 nan 0.000 0.478 69 F N -0.452 119.523 119.950 0.042 0.000 2.577 69 F HA 0.708 5.232 4.527 -0.005 0.000 0.276 69 F C -0.114 175.798 175.800 0.187 0.000 1.032 69 F CA -0.235 57.814 58.000 0.082 0.000 1.297 69 F CB 1.115 40.167 39.000 0.086 0.000 1.061 69 F HN 0.105 nan 8.300 nan 0.000 0.680 70 F N 1.377 121.520 119.950 0.321 0.000 3.282 70 F HA 0.635 5.159 4.527 -0.004 0.000 0.398 70 F C -0.777 175.109 175.800 0.143 0.000 1.205 70 F CA -0.578 57.556 58.000 0.223 0.000 1.273 70 F CB -0.018 39.150 39.000 0.280 0.000 2.153 70 F HN 0.064 nan 8.300 nan 0.000 0.680 74 Q N 2.203 122.120 119.800 0.196 0.000 2.494 74 Q HA -0.211 4.126 4.340 -0.005 0.000 0.272 74 Q C 1.012 177.182 176.000 0.283 0.000 1.145 74 Q CA 1.806 57.780 55.803 0.286 0.000 0.943 74 Q CB -2.151 26.854 28.738 0.444 0.000 1.338 74 Q HN 2.137 nan 8.270 nan 0.000 0.492 75 G N -1.401 107.488 108.800 0.149 0.000 2.225 75 G HA2 -0.343 3.615 3.960 -0.005 0.000 0.254 75 G HA3 -0.343 3.615 3.960 -0.005 0.000 0.254 75 G C -0.092 174.763 174.900 -0.075 0.000 0.988 75 G CA 0.189 45.287 45.100 -0.003 0.000 0.625 75 G HN 0.296 nan 8.290 nan 0.000 0.527 76 F N 1.895 121.935 119.950 0.149 0.000 2.424 76 F HA 0.484 5.008 4.527 -0.005 0.000 0.356 76 F C 0.889 176.710 175.800 0.034 0.000 1.110 76 F CA -0.303 57.766 58.000 0.115 0.000 1.161 76 F CB 1.405 40.554 39.000 0.248 0.000 1.115 76 F HN 0.123 nan 8.300 nan 0.000 0.507 77 Q N 5.280 125.128 119.800 0.080 0.000 2.307 77 Q HA 0.333 4.670 4.340 -0.005 0.000 0.259 77 Q C -1.207 174.737 176.000 -0.094 0.000 0.998 77 Q CA -0.333 55.428 55.803 -0.072 0.000 0.923 77 Q CB 0.599 29.261 28.738 -0.127 0.000 1.196 77 Q HN 0.680 nan 8.270 nan 0.000 0.416 78 L N 4.066 125.210 121.223 -0.133 0.000 2.307 78 L HA 0.446 4.784 4.340 -0.005 0.000 0.282 78 L C -0.290 176.471 176.870 -0.181 0.000 1.051 78 L CA -0.623 54.149 54.840 -0.113 0.000 0.804 78 L CB 1.227 43.279 42.059 -0.013 0.000 1.197 78 L HN 0.648 nan 8.230 nan 0.000 0.431 79 N N 1.957 120.606 118.700 -0.085 0.000 2.454 79 N HA 0.252 4.989 4.740 -0.005 0.000 0.291 79 N C -1.355 174.113 175.510 -0.071 0.000 1.079 79 N CA -0.505 52.556 53.050 0.019 0.000 0.893 79 N CB 1.281 39.858 38.487 0.151 0.000 1.512 79 N HN 0.429 nan 8.380 nan 0.000 0.497 80 N N 2.122 120.667 118.700 -0.259 0.000 2.682 80 N HA 0.194 4.931 4.740 -0.005 0.000 0.252 80 N C -1.389 173.673 175.510 -0.748 0.000 1.081 80 N CA -0.358 52.378 53.050 -0.523 0.000 0.844 80 N CB -0.027 38.097 38.487 -0.604 0.000 1.167 80 N HN 0.773 nan 8.380 nan 0.000 0.523 81 H N -0.678 118.270 119.070 -0.204 0.000 2.517 81 H HA 0.593 5.147 4.556 -0.005 0.000 0.346 81 H C 1.209 176.503 175.328 -0.057 0.000 1.222 81 H CA -0.766 55.258 56.048 -0.040 0.000 1.314 81 H CB 0.621 30.522 29.762 0.233 0.000 1.609 81 H HN 0.240 nan 8.280 nan 0.000 0.571 82 G N -0.489 108.394 108.800 0.138 0.000 3.124 82 G HA2 -0.073 3.884 3.960 -0.005 0.000 0.212 82 G HA3 -0.073 3.884 3.960 -0.005 0.000 0.212 82 G C -0.230 174.541 174.900 -0.215 0.000 1.181 82 G CA -0.111 44.919 45.100 -0.116 0.000 0.803 82 G HN 0.627 nan 8.290 nan 0.000 0.529 83 Y N 0.864 121.403 120.300 0.399 0.000 2.466 83 Y HA 0.220 4.767 4.550 -0.005 0.000 0.272 83 Y C 0.694 176.737 175.900 0.237 0.000 1.169 83 Y CA -0.283 57.966 58.100 0.249 0.000 1.285 83 Y CB 0.390 38.912 38.460 0.104 0.000 1.078 83 Y HN 0.385 nan 8.280 nan 0.000 0.523 84 D N -2.623 117.947 120.400 0.284 0.000 2.759 84 D HA 0.237 4.874 4.640 -0.005 0.000 0.321 84 D C -0.202 176.017 176.300 -0.135 0.000 1.267 84 D CA -0.643 53.436 54.000 0.132 0.000 0.933 84 D CB 0.838 41.850 40.800 0.353 0.000 1.431 84 D HN -0.188 nan 8.370 nan 0.000 0.504 85 V N -2.159 117.487 119.914 -0.447 0.000 3.170 85 V HA 0.505 4.622 4.120 -0.005 0.000 0.354 85 V C -0.736 174.892 176.094 -0.776 0.000 1.350 85 V CA -0.099 61.839 62.300 -0.603 0.000 1.244 85 V CB -1.705 29.744 31.823 -0.622 0.000 1.222 85 V HN 0.315 nan 8.190 nan 0.000 0.478 86 F N -0.270 119.553 119.950 -0.213 0.000 2.639 86 F HA 0.760 5.285 4.527 -0.005 0.000 0.339 86 F C -0.055 175.466 175.800 -0.464 0.000 1.071 86 F CA -1.607 56.187 58.000 -0.343 0.000 0.994 86 F CB 1.731 40.454 39.000 -0.462 0.000 1.341 86 F HN -0.184 nan 8.300 nan 0.000 0.498 87 I N 1.480 121.911 120.570 -0.232 0.000 2.439 87 I HA 0.276 4.443 4.170 -0.005 0.000 0.285 87 I C -0.771 175.129 176.117 -0.361 0.000 1.021 87 I CA -0.590 60.538 61.300 -0.286 0.000 1.091 87 I CB 1.187 39.055 38.000 -0.219 0.000 1.242 87 I HN 0.446 nan 8.210 nan 0.000 0.439 88 H N 4.761 123.733 119.070 -0.162 0.000 2.481 88 H HA 0.716 5.269 4.556 -0.005 0.000 0.339 88 H C -0.384 174.727 175.328 -0.362 0.000 1.131 88 H CA -0.702 55.217 56.048 -0.216 0.000 1.301 88 H CB 2.084 31.773 29.762 -0.122 0.000 1.476 88 H HN 0.653 nan 8.280 nan 0.000 0.529 89 A N 3.166 125.709 122.820 -0.461 0.000 2.375 89 A HA 0.509 4.826 4.320 -0.005 0.000 0.295 89 A C -0.309 177.110 177.584 -0.276 0.000 1.066 89 A CA -0.663 51.009 52.037 -0.608 0.000 0.722 89 A CB 1.256 19.216 19.000 -1.735 0.000 1.206 89 A HN 0.754 nan 8.150 nan 0.000 0.435 90 R N 1.821 122.318 120.500 -0.006 0.000 2.514 90 R HA 0.419 4.756 4.340 -0.005 0.000 0.296 90 R C -0.561 175.736 176.300 -0.007 0.000 1.012 90 R CA -0.664 55.457 56.100 0.035 0.000 0.897 90 R CB 1.301 31.575 30.300 -0.043 0.000 1.184 90 R HN 0.845 nan 8.270 nan 0.000 0.440 91 R N 2.570 122.970 120.500 -0.167 0.000 2.370 91 R HA -0.035 4.303 4.340 -0.005 0.000 0.309 91 R C 0.813 176.977 176.300 -0.226 0.000 1.059 91 R CA 0.305 56.113 56.100 -0.486 0.000 0.981 91 R CB 0.718 30.527 30.300 -0.818 0.000 0.972 91 R HN 0.746 nan 8.270 nan 0.000 0.437 92 E N 1.932 122.029 120.200 -0.173 0.000 2.339 92 E HA -0.163 4.184 4.350 -0.005 0.000 0.201 92 E C -0.284 176.262 176.600 -0.090 0.000 1.015 92 E CA 0.976 57.317 56.400 -0.098 0.000 0.841 92 E CB 0.300 29.959 29.700 -0.068 0.000 0.754 92 E HN 0.622 nan 8.360 nan 0.000 0.508 93 S N 0.181 115.809 115.700 -0.120 0.000 2.623 93 S HA 0.366 4.833 4.470 -0.005 0.000 0.278 93 S C -2.194 172.361 174.600 -0.076 0.000 1.148 93 S CA -1.281 56.867 58.200 -0.087 0.000 1.028 93 S CB 0.920 64.067 63.200 -0.089 0.000 1.145 93 S HN 0.064 nan 8.310 nan 0.000 0.523 97 Q N 0.949 120.678 119.800 -0.119 0.000 2.246 97 Q HA 0.257 4.595 4.340 -0.005 0.000 0.222 97 Q C 1.168 177.111 176.000 -0.095 0.000 0.851 97 Q CA -0.084 55.666 55.803 -0.087 0.000 0.945 97 Q CB 0.715 29.408 28.738 -0.074 0.000 1.122 97 Q HN 0.722 nan 8.270 nan 0.000 0.508 98 G N 1.084 109.805 108.800 -0.133 0.000 2.580 98 G HA2 0.245 4.202 3.960 -0.005 0.000 0.278 98 G HA3 0.245 4.202 3.960 -0.005 0.000 0.278 98 G C -0.511 174.340 174.900 -0.082 0.000 1.212 98 G CA -0.524 44.496 45.100 -0.133 0.000 0.939 98 G HN -0.033 nan 8.290 nan 0.000 0.513 99 K N -0.533 119.825 120.400 -0.070 0.000 2.144 99 K HA 0.224 4.541 4.320 -0.005 0.000 0.270 99 K C -0.584 176.043 176.600 0.045 0.000 1.005 99 K CA -0.557 55.726 56.287 -0.007 0.000 0.932 99 K CB 1.478 33.969 32.500 -0.015 0.000 1.021 99 K HN 0.299 nan 8.250 nan 0.000 0.462 100 F N 1.817 121.724 119.950 -0.071 0.000 2.602 100 F HA -0.011 4.513 4.527 -0.005 0.000 0.385 100 F C 0.687 176.459 175.800 -0.046 0.000 1.063 100 F CA -0.182 57.790 58.000 -0.047 0.000 1.233 100 F CB 0.382 39.364 39.000 -0.030 0.000 1.067 100 F HN 0.644 nan 8.300 nan 0.000 0.564 101 A N 4.155 126.744 122.820 -0.386 0.000 2.430 101 A HA 0.482 4.799 4.320 -0.005 0.000 0.243 101 A C 1.509 178.694 177.584 -0.664 0.000 1.254 101 A CA 0.400 52.195 52.037 -0.403 0.000 0.914 101 A CB -0.820 18.072 19.000 -0.180 0.000 0.998 101 A HN 1.773 nan 8.150 nan 0.000 0.515 102 G N -0.307 107.544 108.800 -1.582 0.000 2.195 102 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.246 102 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.246 102 G C -0.290 174.284 174.900 -0.543 0.000 0.984 102 G CA 0.109 44.474 45.100 -1.225 0.000 0.633 102 G HN 0.484 nan 8.290 nan 0.000 0.525 103 D N 1.599 121.775 120.400 -0.373 0.000 2.390 103 D HA 0.499 5.137 4.640 -0.005 0.000 0.249 103 D C 0.666 176.929 176.300 -0.062 0.000 1.144 103 D CA 0.970 54.814 54.000 -0.259 0.000 0.880 103 D CB 1.081 41.446 40.800 -0.726 0.000 1.182 103 D HN 0.815 nan 8.370 nan 0.000 0.451 104 K N 0.223 120.466 120.400 -0.263 0.000 2.575 104 K HA 0.552 4.869 4.320 -0.005 0.000 0.279 104 K C -1.655 174.640 176.600 -0.510 0.000 0.969 104 K CA -0.852 55.263 56.287 -0.286 0.000 0.868 104 K CB 1.087 33.462 32.500 -0.207 0.000 1.457 104 K HN 0.092 nan 8.250 nan 0.000 0.426 105 F N 0.179 120.086 119.950 -0.071 0.000 2.579 105 F HA 0.479 5.004 4.527 -0.004 0.000 0.324 105 F C -0.151 175.506 175.800 -0.238 0.000 1.058 105 F CA -0.588 57.391 58.000 -0.036 0.000 0.944 105 F CB 2.109 41.144 39.000 0.058 0.000 1.245 105 F HN 0.547 nan 8.300 nan 0.000 0.477 106 H N 0.983 120.218 119.070 0.275 0.000 2.679 106 H HA 0.695 5.248 4.556 -0.004 0.000 0.367 106 H C -1.010 174.408 175.328 0.150 0.000 1.162 106 H CA -0.816 55.333 56.048 0.169 0.000 1.181 106 H CB 2.247 32.093 29.762 0.140 0.000 1.693 106 H HN 0.365 nan 8.280 nan 0.000 0.538 107 I N 1.795 122.539 120.570 0.289 0.000 2.418 107 I HA 0.268 4.435 4.170 -0.005 0.000 0.287 107 I C -0.589 175.670 176.117 0.237 0.000 1.008 107 I CA -0.407 60.988 61.300 0.159 0.000 1.104 107 I CB 1.728 39.702 38.000 -0.044 0.000 1.264 107 I HN 0.448 nan 8.210 nan 0.000 0.438 108 S N 5.820 121.634 115.700 0.190 0.000 2.478 108 S HA 0.722 5.189 4.470 -0.005 0.000 0.312 108 S C -0.292 174.428 174.600 0.200 0.000 1.094 108 S CA -0.670 57.633 58.200 0.172 0.000 1.081 108 S CB 1.916 65.182 63.200 0.111 0.000 1.007 108 S HN 0.494 nan 8.310 nan 0.000 0.475 109 V N 1.043 121.062 119.914 0.174 0.000 3.160 109 V HA 0.731 4.848 4.120 -0.005 0.000 0.310 109 V C -0.641 175.512 176.094 0.099 0.000 1.181 109 V CA -1.407 60.991 62.300 0.162 0.000 1.047 109 V CB 1.388 33.284 31.823 0.122 0.000 1.068 109 V HN 0.644 nan 8.190 nan 0.000 0.441 110 L N 2.803 124.072 121.223 0.078 0.000 2.499 110 L HA 0.375 4.712 4.340 -0.005 0.000 0.273 110 L C 2.000 178.887 176.870 0.027 0.000 1.195 110 L CA 0.871 55.738 54.840 0.045 0.000 0.882 110 L CB 0.618 42.699 42.059 0.037 0.000 1.133 110 L HN 0.949 nan 8.230 nan 0.000 0.483 111 R N 2.295 122.804 120.500 0.016 0.000 2.103 111 R HA -0.113 4.224 4.340 -0.005 0.000 0.242 111 R C 0.303 176.591 176.300 -0.020 0.000 1.142 111 R CA 1.374 57.472 56.100 -0.003 0.000 0.960 111 R CB -0.907 29.389 30.300 -0.006 0.000 0.858 111 R HN 0.677 nan 8.270 nan 0.000 0.439 115 P HA -0.140 nan 4.420 nan 0.000 0.215 115 P C 1.356 178.632 177.300 -0.039 0.000 1.153 115 P CA 1.640 64.517 63.100 -0.371 0.000 0.853 115 P CB 0.130 31.742 31.700 -0.147 0.000 0.788 116 Q N -0.600 119.177 119.800 -0.039 0.000 2.079 116 Q HA -0.057 4.280 4.340 -0.005 0.000 0.200 116 Q C 2.278 178.262 176.000 -0.027 0.000 0.974 116 Q CA 1.832 57.626 55.803 -0.016 0.000 0.840 116 Q CB -1.271 27.446 28.738 -0.034 0.000 0.898 116 Q HN 0.145 nan 8.270 nan 0.000 0.430 117 A N 0.158 122.965 122.820 -0.023 0.000 1.877 117 A HA -0.194 4.123 4.320 -0.005 0.000 0.216 117 A C 1.957 179.551 177.584 0.016 0.000 1.186 117 A CA 1.344 53.348 52.037 -0.056 0.000 0.620 117 A CB -0.891 18.128 19.000 0.033 0.000 0.822 117 A HN 0.444 nan 8.150 nan 0.000 0.443 118 F N 0.575 120.600 119.950 0.126 0.000 2.069 118 F HA -0.241 4.283 4.527 -0.004 0.000 0.298 118 F C 2.520 178.373 175.800 0.089 0.000 1.113 118 F CA 2.430 60.574 58.000 0.240 0.000 1.214 118 F CB -0.545 38.587 39.000 0.220 0.000 0.978 118 F HN 0.403 nan 8.300 nan 0.000 0.474 119 Q N 0.235 120.079 119.800 0.072 0.000 2.096 119 Q HA -0.224 4.113 4.340 -0.005 0.000 0.204 119 Q C 2.270 178.170 176.000 -0.166 0.000 0.982 119 Q CA 1.789 57.574 55.803 -0.030 0.000 0.850 119 Q CB -0.466 28.325 28.738 0.087 0.000 0.901 119 Q HN 0.524 nan 8.270 nan 0.000 0.422 120 A N 0.491 123.210 122.820 -0.169 0.000 1.972 120 A HA -0.115 4.202 4.320 -0.005 0.000 0.219 120 A C 1.876 179.272 177.584 -0.312 0.000 1.169 120 A CA 1.193 53.101 52.037 -0.215 0.000 0.635 120 A CB -0.392 18.475 19.000 -0.221 0.000 0.810 120 A HN 0.465 nan 8.150 nan 0.000 0.446 121 L N 0.231 121.201 121.223 -0.421 0.000 2.585 121 L HA -0.018 4.319 4.340 -0.005 0.000 0.226 121 L C 2.621 179.168 176.870 -0.538 0.000 1.113 121 L CA 0.760 55.276 54.840 -0.541 0.000 0.876 121 L CB -0.273 41.349 42.059 -0.729 0.000 1.072 121 L HN 0.538 nan 8.230 nan 0.000 0.468 122 S N 0.587 115.972 115.700 -0.525 0.000 2.374 122 S HA -0.189 4.279 4.470 -0.005 0.000 0.227 122 S C 2.126 176.676 174.600 -0.083 0.000 1.037 122 S CA 1.347 59.321 58.200 -0.377 0.000 1.024 122 S CB -1.148 61.855 63.200 -0.328 0.000 0.861 122 S HN 0.430 nan 8.310 nan 0.000 0.456 123 G N 1.942 110.674 108.800 -0.113 0.000 2.446 123 G HA2 -0.099 3.859 3.960 -0.005 0.000 0.217 123 G HA3 -0.099 3.859 3.960 -0.005 0.000 0.217 123 G C 1.483 176.364 174.900 -0.032 0.000 1.168 123 G CA 1.113 46.192 45.100 -0.035 0.000 0.771 123 G HN 0.524 nan 8.290 nan 0.000 0.551 124 L N -0.219 120.910 121.223 -0.157 0.000 2.072 124 L HA 0.108 4.446 4.340 -0.005 0.000 0.205 124 L C 2.861 179.701 176.870 -0.050 0.000 1.079 124 L CA 0.352 55.111 54.840 -0.136 0.000 0.752 124 L CB -0.365 41.422 42.059 -0.452 0.000 0.906 124 L HN 0.149 nan 8.230 nan 0.000 0.436 125 L N -1.361 119.659 121.223 -0.338 0.000 2.131 125 L HA -0.182 4.155 4.340 -0.005 0.000 0.210 125 L C 1.780 178.276 176.870 -0.623 0.000 1.092 125 L CA 1.247 55.682 54.840 -0.673 0.000 0.759 125 L CB -0.257 40.962 42.059 -1.401 0.000 0.903 125 L HN 0.194 nan 8.230 nan 0.000 0.435 126 F N -1.121 118.713 119.950 -0.194 0.000 2.695 126 F HA 0.142 4.666 4.527 -0.005 0.000 0.303 126 F C 1.551 177.476 175.800 0.208 0.000 1.091 126 F CA -0.313 57.665 58.000 -0.037 0.000 1.300 126 F CB 0.033 39.062 39.000 0.048 0.000 1.071 126 F HN -0.168 nan 8.300 nan 0.000 0.578 127 S N 1.235 117.096 115.700 0.268 0.000 2.549 127 S HA -0.037 4.430 4.470 -0.005 0.000 0.286 127 S C 1.588 176.358 174.600 0.283 0.000 1.314 127 S CA -0.285 58.059 58.200 0.241 0.000 1.062 127 S CB 0.501 63.804 63.200 0.172 0.000 0.865 127 S HN 0.620 nan 8.310 nan 0.000 0.498 128 E N 2.704 123.043 120.200 0.233 0.000 2.265 128 E HA -0.157 4.191 4.350 -0.005 0.000 0.196 128 E C 0.254 176.952 176.600 0.163 0.000 0.996 128 E CA 1.143 57.656 56.400 0.189 0.000 0.832 128 E CB -0.123 29.664 29.700 0.144 0.000 0.756 128 E HN 0.657 nan 8.360 nan 0.000 0.491 129 D N 1.074 121.586 120.400 0.187 0.000 2.350 129 D HA 0.003 4.641 4.640 -0.005 0.000 0.213 129 D C 0.378 176.801 176.300 0.204 0.000 1.031 129 D CA 0.203 54.336 54.000 0.223 0.000 0.861 129 D CB 0.373 41.337 40.800 0.274 0.000 0.926 129 D HN 0.050 nan 8.370 nan 0.000 0.520 130 S N 2.214 117.918 115.700 0.008 0.000 2.549 130 S HA 0.049 4.516 4.470 -0.005 0.000 0.286 130 S C -1.428 172.990 174.600 -0.304 0.000 1.314 130 S CA -0.906 56.992 58.200 -0.503 0.000 1.062 130 S CB 1.199 64.107 63.200 -0.487 0.000 0.865 130 S HN -0.023 nan 8.310 nan 0.000 0.498 131 P HA 0.122 nan 4.420 nan 0.000 0.255 131 P C -0.359 176.983 177.300 0.070 0.000 1.248 131 P CA 0.119 63.177 63.100 -0.070 0.000 0.807 131 P CB 0.070 31.608 31.700 -0.269 0.000 1.150 132 V N 2.430 122.283 119.914 -0.102 0.000 2.320 132 V HA 0.120 4.237 4.120 -0.005 0.000 0.265 132 V C 1.116 177.429 176.094 0.365 0.000 1.048 132 V CA 0.048 62.446 62.300 0.163 0.000 0.865 132 V CB 0.792 32.688 31.823 0.121 0.000 1.043 132 V HN -0.056 nan 8.190 nan 0.000 0.474 133 D N 3.088 123.689 120.400 0.335 0.000 2.317 133 D HA 0.015 4.652 4.640 -0.005 0.000 0.211 133 D C 0.816 177.337 176.300 0.369 0.000 0.966 133 D CA 0.899 55.074 54.000 0.293 0.000 0.876 133 D CB 0.654 41.526 40.800 0.119 0.000 0.927 133 D HN 0.507 nan 8.370 nan 0.000 0.519 134 K N 0.492 121.129 120.400 0.395 0.000 2.535 134 K HA 0.296 4.613 4.320 -0.005 0.000 0.250 134 K C -1.498 175.412 176.600 0.517 0.000 0.948 134 K CA -0.804 55.671 56.287 0.314 0.000 0.796 134 K CB 1.907 34.487 32.500 0.133 0.000 1.216 134 K HN -0.062 nan 8.250 nan 0.000 0.432 135 W N 2.306 123.770 121.300 0.272 0.000 2.961 135 W HA 0.555 5.212 4.660 -0.005 0.000 0.368 135 W C -1.855 174.755 176.519 0.152 0.000 1.213 135 W CA -0.929 56.534 57.345 0.196 0.000 1.173 135 W CB 0.524 30.030 29.460 0.077 0.000 1.487 135 W HN 0.563 nan 8.180 nan 0.000 0.585 136 K N 0.282 120.937 120.400 0.424 0.000 2.556 136 K HA 0.735 5.052 4.320 -0.005 0.000 0.274 136 K C -2.430 174.329 176.600 0.265 0.000 0.966 136 K CA -0.880 55.487 56.287 0.133 0.000 0.865 136 K CB 2.684 35.070 32.500 -0.190 0.000 1.444 136 K HN 0.426 nan 8.250 nan 0.000 0.433 137 V N 1.243 121.248 119.914 0.152 0.000 2.709 137 V HA 0.454 4.571 4.120 -0.005 0.000 0.308 137 V C -0.617 175.515 176.094 0.064 0.000 1.062 137 V CA -0.217 62.060 62.300 -0.040 0.000 0.901 137 V CB 2.141 33.913 31.823 -0.085 0.000 1.003 137 V HN 1.012 nan 8.190 nan 0.000 0.425 138 T N 2.290 116.876 114.554 0.054 0.000 2.926 138 T HA 0.264 4.611 4.350 -0.005 0.000 0.307 138 T C -0.119 174.566 174.700 -0.026 0.000 1.059 138 T CA -0.165 61.945 62.100 0.016 0.000 1.122 138 T CB 0.932 69.768 68.868 -0.053 0.000 0.972 138 T HN 0.819 nan 8.240 nan 0.000 0.545 142 K N 1.460 121.795 120.400 -0.108 0.000 2.155 142 K HA -0.048 4.269 4.320 -0.005 0.000 0.203 142 K C 2.264 178.787 176.600 -0.129 0.000 1.052 142 K CA 1.512 57.723 56.287 -0.127 0.000 0.948 142 K CB 0.075 32.472 32.500 -0.171 0.000 0.728 142 K HN 0.114 nan 8.250 nan 0.000 0.448 143 V N -1.188 118.645 119.914 -0.135 0.000 2.515 143 V HA -0.152 3.966 4.120 -0.005 0.000 0.250 143 V C 1.947 177.993 176.094 -0.081 0.000 1.058 143 V CA 1.356 63.580 62.300 -0.128 0.000 1.064 143 V CB -0.407 31.344 31.823 -0.120 0.000 0.675 143 V HN -0.019 nan 8.190 nan 0.000 0.461 144 V N 0.580 120.456 119.914 -0.064 0.000 2.407 144 V HA -0.188 3.930 4.120 -0.005 0.000 0.245 144 V C 2.811 178.880 176.094 -0.043 0.000 1.041 144 V CA 2.296 64.570 62.300 -0.044 0.000 1.040 144 V CB -0.695 31.108 31.823 -0.033 0.000 0.671 144 V HN 0.582 nan 8.190 nan 0.000 0.455 145 Q N -0.315 119.455 119.800 -0.051 0.000 2.167 145 Q HA -0.190 4.147 4.340 -0.005 0.000 0.202 145 Q C 1.834 177.807 176.000 -0.045 0.000 0.970 145 Q CA 1.248 57.024 55.803 -0.046 0.000 0.855 145 Q CB -0.094 28.612 28.738 -0.053 0.000 0.911 145 Q HN 0.656 nan 8.270 nan 0.000 0.438 146 Q N -0.666 119.101 119.800 -0.056 0.000 2.246 146 Q HA 0.292 4.629 4.340 -0.005 0.000 0.202 146 Q C 0.090 176.066 176.000 -0.039 0.000 0.883 146 Q CA 0.198 55.972 55.803 -0.049 0.000 0.952 146 Q CB 0.746 29.446 28.738 -0.064 0.000 1.078 146 Q HN 0.365 nan 8.270 nan 0.000 0.493 147 A N 0.907 123.705 122.820 -0.037 0.000 2.783 147 A HA -0.247 4.070 4.320 -0.005 0.000 0.292 147 A C -0.016 177.551 177.584 -0.029 0.000 1.495 147 A CA 0.759 52.779 52.037 -0.028 0.000 0.787 147 A CB -1.144 17.845 19.000 -0.018 0.000 1.017 147 A HN 0.273 nan 8.150 nan 0.000 0.516 148 R N -0.941 119.533 120.500 -0.044 0.000 2.532 148 R HA 0.591 4.928 4.340 -0.005 0.000 0.272 148 R C 0.527 176.805 176.300 -0.036 0.000 1.032 148 R CA 0.230 56.304 56.100 -0.043 0.000 1.089 148 R CB 1.048 31.303 30.300 -0.074 0.000 1.098 148 R HN 1.001 nan 8.270 nan 0.000 0.526 149 V N -0.923 118.977 119.914 -0.024 0.000 2.644 149 V HA 0.624 4.741 4.120 -0.005 0.000 0.295 149 V C -0.204 175.880 176.094 -0.017 0.000 1.053 149 V CA -0.474 61.817 62.300 -0.015 0.000 0.987 149 V CB 1.850 33.670 31.823 -0.004 0.000 1.006 149 V HN 0.604 nan 8.190 nan 0.000 0.472 150 S N 3.393 119.086 115.700 -0.012 0.000 2.389 150 S HA 0.539 5.006 4.470 -0.005 0.000 0.201 150 S C 0.173 174.777 174.600 0.007 0.000 1.422 150 S CA -0.634 57.562 58.200 -0.007 0.000 1.216 150 S CB 0.189 63.377 63.200 -0.020 0.000 1.130 150 S HN 0.772 nan 8.310 nan 0.000 0.465 151 L N 2.606 123.838 121.223 0.014 0.000 2.515 151 L HA 0.500 4.837 4.340 -0.005 0.000 0.223 151 L C 1.305 178.195 176.870 0.034 0.000 1.079 151 L CA 0.269 55.121 54.840 0.021 0.000 0.857 151 L CB 0.273 42.343 42.059 0.019 0.000 1.050 151 L HN 0.668 nan 8.230 nan 0.000 0.476 152 G N -2.369 106.453 108.800 0.036 0.000 2.561 152 G HA2 0.439 4.397 3.960 -0.005 0.000 0.310 152 G HA3 0.439 4.397 3.960 -0.005 0.000 0.310 152 G C -0.508 174.423 174.900 0.052 0.000 1.292 152 G CA -0.064 45.069 45.100 0.054 0.000 0.811 152 G HN 0.003 nan 8.290 nan 0.000 0.482 153 A N -1.260 121.600 122.820 0.067 0.000 2.745 153 A HA -0.201 4.116 4.320 -0.005 0.000 0.296 153 A C 1.412 179.085 177.584 0.148 0.000 1.500 153 A CA 2.169 54.235 52.037 0.049 0.000 0.766 153 A CB -1.770 17.080 19.000 -0.250 0.000 1.030 153 A HN 0.857 nan 8.150 nan 0.000 0.489 154 Q N -1.641 118.267 119.800 0.180 0.000 2.369 154 Q HA 0.344 4.681 4.340 -0.005 0.000 0.206 154 Q C 0.116 176.111 176.000 -0.008 0.000 0.963 154 Q CA 1.274 57.132 55.803 0.091 0.000 0.894 154 Q CB 0.135 28.886 28.738 0.021 0.000 0.965 154 Q HN 0.834 nan 8.270 nan 0.000 0.475 155 F N -1.132 118.905 119.950 0.145 0.000 2.551 155 F HA 0.493 5.017 4.527 -0.004 0.000 0.316 155 F C -0.249 175.634 175.800 0.140 0.000 1.089 155 F CA -0.905 57.174 58.000 0.132 0.000 0.915 155 F CB 2.424 41.446 39.000 0.036 0.000 1.186 155 F HN -0.432 nan 8.300 nan 0.000 0.456 156 T N 4.209 118.920 114.554 0.263 0.000 2.879 156 T HA 0.590 4.937 4.350 -0.005 0.000 0.290 156 T C -0.897 173.770 174.700 -0.054 0.000 0.993 156 T CA -0.604 61.519 62.100 0.038 0.000 0.975 156 T CB 1.077 69.858 68.868 -0.146 0.000 0.981 156 T HN 0.321 nan 8.240 nan 0.000 0.439 157 L N 3.604 124.762 121.223 -0.108 0.000 2.319 157 L HA 0.523 4.861 4.340 -0.005 0.000 0.281 157 L C -1.053 175.780 176.870 -0.063 0.000 1.005 157 L CA -1.085 53.786 54.840 0.053 0.000 0.828 157 L CB 0.905 43.098 42.059 0.224 0.000 1.227 157 L HN 0.621 nan 8.230 nan 0.000 0.415 158 Y N 3.746 124.181 120.300 0.224 0.000 2.313 158 Y HA 0.430 4.977 4.550 -0.005 0.000 0.332 158 Y C 0.336 176.390 175.900 0.257 0.000 1.071 158 Y CA -0.550 57.646 58.100 0.159 0.000 1.169 158 Y CB 1.131 39.580 38.460 -0.020 0.000 1.192 158 Y HN 0.293 nan 8.280 nan 0.000 0.487 159 I N 3.588 124.440 120.570 0.471 0.000 2.493 159 I HA 0.445 4.613 4.170 -0.005 0.000 0.298 159 I C -0.452 176.000 176.117 0.559 0.000 0.998 159 I CA -1.256 60.357 61.300 0.521 0.000 1.137 159 I CB 1.792 40.085 38.000 0.487 0.000 1.310 159 I HN 0.571 nan 8.210 nan 0.000 0.445 160 K N 6.365 127.074 120.400 0.516 0.000 2.501 160 K HA 0.564 4.881 4.320 -0.005 0.000 0.252 160 K C -2.881 173.750 176.600 0.052 0.000 0.934 160 K CA -1.522 54.945 56.287 0.300 0.000 0.797 160 K CB 2.639 35.253 32.500 0.190 0.000 1.270 160 K HN 0.152 nan 8.250 nan 0.000 0.431 161 P HA -0.069 nan 4.420 nan 0.000 0.265 161 P C -0.364 176.639 177.300 -0.494 0.000 1.187 161 P CA 0.198 62.907 63.100 -0.651 0.000 0.766 161 P CB 0.533 31.785 31.700 -0.746 0.000 0.820 162 D N 2.272 122.274 120.400 -0.663 0.000 2.194 162 D HA -0.111 4.526 4.640 -0.005 0.000 0.204 162 D C 0.133 176.278 176.300 -0.258 0.000 0.964 162 D CA 1.070 54.739 54.000 -0.552 0.000 0.846 162 D CB -0.219 40.195 40.800 -0.644 0.000 0.962 162 D HN 0.467 nan 8.370 nan 0.000 0.490 163 Q N 0.428 120.104 119.800 -0.207 0.000 2.306 163 Q HA 0.071 4.408 4.340 -0.005 0.000 0.241 163 Q C 1.039 176.961 176.000 -0.130 0.000 0.948 163 Q CA -0.417 55.306 55.803 -0.133 0.000 0.886 163 Q CB 1.713 30.385 28.738 -0.110 0.000 1.227 163 Q HN 0.061 nan 8.270 nan 0.000 0.457 164 E N 2.088 122.233 120.200 -0.091 0.000 2.153 164 E HA -0.202 4.146 4.350 -0.005 0.000 0.194 164 E C 0.743 177.295 176.600 -0.081 0.000 0.988 164 E CA 1.309 57.663 56.400 -0.076 0.000 0.811 164 E CB 0.133 29.802 29.700 -0.052 0.000 0.746 164 E HN 0.683 nan 8.360 nan 0.000 0.466 165 N N -0.281 118.365 118.700 -0.089 0.000 2.449 165 N HA -0.032 4.705 4.740 -0.005 0.000 0.191 165 N C 0.035 175.473 175.510 -0.120 0.000 1.161 165 N CA 0.728 53.726 53.050 -0.088 0.000 0.863 165 N CB 0.134 38.573 38.487 -0.080 0.000 0.980 165 N HN -0.138 nan 8.380 nan 0.000 0.458 166 S N -1.451 114.159 115.700 -0.150 0.000 3.490 166 S HA -0.199 4.269 4.470 -0.005 0.000 0.301 166 S C -0.547 173.892 174.600 -0.270 0.000 1.233 166 S CA 0.550 58.630 58.200 -0.199 0.000 0.914 166 S CB -1.771 61.342 63.200 -0.145 0.000 1.047 166 S HN 0.709 nan 8.310 nan 0.000 0.602 167 Q N -0.128 119.504 119.800 -0.279 0.000 2.256 167 Q HA 0.498 4.836 4.340 -0.005 0.000 0.257 167 Q C -0.644 175.229 176.000 -0.212 0.000 0.936 167 Q CA -0.527 55.058 55.803 -0.363 0.000 0.903 167 Q CB 0.792 29.132 28.738 -0.663 0.000 1.263 167 Q HN 0.369 nan 8.270 nan 0.000 0.440 168 Y N 1.105 121.422 120.300 0.028 0.000 2.425 168 Y HA 0.047 4.594 4.550 -0.005 0.000 0.331 168 Y C 0.938 176.964 175.900 0.210 0.000 1.157 168 Y CA -0.047 58.169 58.100 0.193 0.000 1.372 168 Y CB 0.888 39.583 38.460 0.392 0.000 1.253 168 Y HN 0.542 nan 8.280 nan 0.000 0.536 169 S N 1.189 117.129 115.700 0.399 0.000 2.654 169 S HA 0.614 5.081 4.470 -0.005 0.000 0.283 169 S C 1.007 175.813 174.600 0.344 0.000 1.180 169 S CA -0.423 57.962 58.200 0.309 0.000 1.021 169 S CB 1.649 64.985 63.200 0.227 0.000 1.018 169 S HN 0.815 nan 8.310 nan 0.000 0.532 170 A N 2.140 125.108 122.820 0.248 0.000 1.933 170 A HA -0.003 4.315 4.320 -0.005 0.000 0.218 170 A C 2.289 179.990 177.584 0.194 0.000 1.175 170 A CA 1.892 54.042 52.037 0.188 0.000 0.628 170 A CB -1.518 17.548 19.000 0.110 0.000 0.814 170 A HN 0.837 nan 8.150 nan 0.000 0.444 171 S N -1.139 114.683 115.700 0.202 0.000 2.356 171 S HA -0.131 4.337 4.470 -0.005 0.000 0.223 171 S C 1.684 176.450 174.600 0.276 0.000 1.032 171 S CA 1.497 59.823 58.200 0.210 0.000 1.005 171 S CB -0.507 62.802 63.200 0.182 0.000 0.867 171 S HN 0.636 nan 8.310 nan 0.000 0.449 172 F N 2.301 122.361 119.950 0.183 0.000 2.102 172 F HA -0.012 4.512 4.527 -0.005 0.000 0.298 172 F C 1.825 177.750 175.800 0.208 0.000 1.105 172 F CA 1.156 59.280 58.000 0.206 0.000 1.239 172 F CB -0.400 38.751 39.000 0.251 0.000 0.991 172 F HN 0.080 nan 8.300 nan 0.000 0.474 173 L N -0.587 120.766 121.223 0.216 0.000 2.083 173 L HA -0.243 4.094 4.340 -0.005 0.000 0.209 173 L C 2.510 179.369 176.870 -0.020 0.000 1.083 173 L CA 1.722 56.584 54.840 0.037 0.000 0.752 173 L CB -1.039 41.071 42.059 0.085 0.000 0.899 173 L HN 0.262 nan 8.230 nan 0.000 0.433 174 H N 0.488 119.542 119.070 -0.027 0.000 2.326 174 H HA -0.184 4.369 4.556 -0.005 0.000 0.301 174 H C 2.307 177.621 175.328 -0.023 0.000 1.081 174 H CA 1.861 57.889 56.048 -0.034 0.000 1.334 174 H CB 0.109 29.861 29.762 -0.017 0.000 1.385 174 H HN 0.070 nan 8.280 nan 0.000 0.504 175 K N -0.703 119.641 120.400 -0.094 0.000 2.032 175 K HA -0.139 4.178 4.320 -0.005 0.000 0.209 175 K C 2.027 178.599 176.600 -0.048 0.000 1.048 175 K CA 1.869 58.112 56.287 -0.073 0.000 0.927 175 K CB -0.116 32.384 32.500 0.001 0.000 0.712 175 K HN 0.337 nan 8.250 nan 0.000 0.441 176 T N 0.482 114.891 114.554 -0.242 0.000 2.708 176 T HA -0.158 4.189 4.350 -0.005 0.000 0.266 176 T C 1.805 176.442 174.700 -0.105 0.000 1.037 176 T CA 1.507 63.490 62.100 -0.194 0.000 1.146 176 T CB -0.199 68.519 68.868 -0.249 0.000 0.865 176 T HN 0.340 nan 8.240 nan 0.000 0.435 177 R N 0.723 121.140 120.500 -0.138 0.000 2.073 177 R HA -0.107 4.230 4.340 -0.005 0.000 0.234 177 R C 2.560 178.776 176.300 -0.140 0.000 1.134 177 R CA 1.319 57.336 56.100 -0.138 0.000 0.952 177 R CB -0.162 30.074 30.300 -0.106 0.000 0.850 177 R HN 0.323 nan 8.270 nan 0.000 0.433 178 Q N -0.307 119.408 119.800 -0.142 0.000 2.096 178 Q HA -0.222 4.115 4.340 -0.005 0.000 0.204 178 Q C 1.965 178.015 176.000 0.083 0.000 0.982 178 Q CA 1.601 57.371 55.803 -0.055 0.000 0.850 178 Q CB -0.358 28.306 28.738 -0.123 0.000 0.901 178 Q HN 0.338 nan 8.270 nan 0.000 0.422 179 F N 1.110 121.001 119.950 -0.099 0.000 2.075 179 F HA -0.220 4.303 4.527 -0.005 0.000 0.297 179 F C 2.092 177.607 175.800 -0.475 0.000 1.113 179 F CA 0.931 58.642 58.000 -0.482 0.000 1.218 179 F CB -0.376 38.251 39.000 -0.621 0.000 0.984 179 F HN -0.040 nan 8.300 nan 0.000 0.472 180 I N 0.885 121.200 120.570 -0.424 0.000 2.264 180 I HA -0.298 3.869 4.170 -0.005 0.000 0.248 180 I C 2.271 178.005 176.117 -0.640 0.000 1.111 180 I CA 1.616 62.507 61.300 -0.682 0.000 1.382 180 I CB -0.800 36.675 38.000 -0.875 0.000 1.060 180 I HN 0.263 nan 8.210 nan 0.000 0.418 181 E N -1.053 118.890 120.200 -0.428 0.000 2.152 181 E HA -0.177 4.170 4.350 -0.005 0.000 0.192 181 E C 2.362 178.782 176.600 -0.300 0.000 0.983 181 E CA 1.315 57.531 56.400 -0.308 0.000 0.818 181 E CB -0.278 29.334 29.700 -0.147 0.000 0.758 181 E HN 0.484 nan 8.360 nan 0.000 0.467 182 C N 0.876 119.975 119.300 -0.334 0.000 2.425 182 C HA -0.088 4.370 4.460 -0.005 0.000 0.277 182 C C 2.569 177.285 174.990 -0.458 0.000 1.280 182 C CA 0.448 59.268 59.018 -0.329 0.000 1.744 182 C CB -0.854 26.692 27.740 -0.324 0.000 1.989 182 C HN 0.397 nan 8.230 nan 0.000 0.491 183 L N 0.327 121.159 121.223 -0.651 0.000 2.017 183 L HA -0.154 4.184 4.340 -0.005 0.000 0.208 183 L C 2.832 179.396 176.870 -0.510 0.000 1.073 183 L CA 1.416 55.850 54.840 -0.678 0.000 0.745 183 L CB -0.841 40.731 42.059 -0.812 0.000 0.894 183 L HN 0.337 nan 8.230 nan 0.000 0.432 184 E N -0.207 119.741 120.200 -0.421 0.000 2.038 184 E HA -0.245 4.103 4.350 -0.005 0.000 0.195 184 E C 2.379 178.894 176.600 -0.141 0.000 1.000 184 E CA 1.737 58.007 56.400 -0.216 0.000 0.803 184 E CB -0.259 29.321 29.700 -0.200 0.000 0.750 184 E HN 0.308 nan 8.360 nan 0.000 0.448 185 S N 0.276 115.874 115.700 -0.169 0.000 2.368 185 S HA -0.191 4.277 4.470 -0.005 0.000 0.225 185 S C 1.996 176.502 174.600 -0.157 0.000 1.030 185 S CA 1.512 59.640 58.200 -0.120 0.000 0.999 185 S CB -0.018 63.114 63.200 -0.113 0.000 0.844 185 S HN 0.035 nan 8.310 nan 0.000 0.459 186 R N 1.079 121.434 120.500 -0.242 0.000 2.081 186 R HA 0.099 4.436 4.340 -0.005 0.000 0.235 186 R C 2.166 178.296 176.300 -0.285 0.000 1.131 186 R CA 1.602 57.547 56.100 -0.258 0.000 0.960 186 R CB -0.883 29.219 30.300 -0.329 0.000 0.856 186 R HN 0.491 nan 8.270 nan 0.000 0.436 187 L N 0.085 121.062 121.223 -0.410 0.000 2.027 187 L HA -0.151 4.187 4.340 -0.005 0.000 0.206 187 L C 2.460 179.141 176.870 -0.316 0.000 1.074 187 L CA 1.719 56.221 54.840 -0.563 0.000 0.745 187 L CB -0.686 40.637 42.059 -1.228 0.000 0.898 187 L HN 0.363 nan 8.230 nan 0.000 0.433 188 S N -0.989 114.660 115.700 -0.084 0.000 2.383 188 S HA -0.141 4.326 4.470 -0.005 0.000 0.227 188 S C 1.784 176.386 174.600 0.005 0.000 1.026 188 S CA 0.736 58.997 58.200 0.103 0.000 0.981 188 S CB -0.299 62.996 63.200 0.159 0.000 0.818 188 S HN 0.343 nan 8.310 nan 0.000 0.472 189 E N 1.815 121.987 120.200 -0.048 0.000 2.338 189 E HA 0.057 4.404 4.350 -0.005 0.000 0.197 189 E C 1.002 177.567 176.600 -0.057 0.000 1.007 189 E CA 0.402 56.772 56.400 -0.050 0.000 0.849 189 E CB -0.392 29.268 29.700 -0.066 0.000 0.774 189 E HN 0.600 nan 8.360 nan 0.000 0.506 190 N N -0.112 118.538 118.700 -0.083 0.000 2.270 190 N HA 0.021 4.759 4.740 -0.005 0.000 0.198 190 N C 0.652 176.130 175.510 -0.054 0.000 1.117 190 N CA 0.615 53.616 53.050 -0.081 0.000 0.845 190 N CB 1.023 39.436 38.487 -0.124 0.000 0.980 190 N HN 0.148 nan 8.380 nan 0.000 0.486 191 G N 1.044 109.829 108.800 -0.025 0.000 2.258 191 G HA2 -0.273 3.685 3.960 -0.005 0.000 0.274 191 G HA3 -0.273 3.685 3.960 -0.005 0.000 0.274 191 G C 0.172 175.082 174.900 0.016 0.000 1.021 191 G CA 0.150 45.254 45.100 0.007 0.000 0.798 191 G HN 0.179 nan 8.290 nan 0.000 0.507 192 V N 1.182 121.092 119.914 -0.007 0.000 2.529 192 V HA 0.222 4.339 4.120 -0.005 0.000 0.292 192 V C 1.355 177.541 176.094 0.153 0.000 1.028 192 V CA -0.045 62.251 62.300 -0.006 0.000 1.074 192 V CB 0.956 32.666 31.823 -0.189 0.000 0.958 192 V HN 0.341 nan 8.190 nan 0.000 0.481 193 I N 5.140 125.778 120.570 0.115 0.000 2.471 193 I HA 0.148 4.316 4.170 -0.005 0.000 0.286 193 I C 1.028 177.257 176.117 0.187 0.000 1.079 193 I CA 0.148 61.524 61.300 0.126 0.000 1.398 193 I CB 1.128 39.165 38.000 0.061 0.000 1.403 193 I HN 0.801 nan 8.210 nan 0.000 0.530 194 S N 4.662 120.455 115.700 0.156 0.000 2.579 194 S HA 0.405 4.873 4.470 -0.005 0.000 0.275 194 S C 0.366 175.007 174.600 0.068 0.000 1.345 194 S CA -0.420 57.840 58.200 0.101 0.000 1.031 194 S CB 1.437 64.514 63.200 -0.205 0.000 0.892 194 S HN 0.765 nan 8.310 nan 0.000 0.529 195 G N 0.131 108.979 108.800 0.081 0.000 2.782 195 G HA2 0.466 4.424 3.960 -0.005 0.000 0.201 195 G HA3 0.466 4.424 3.960 -0.005 0.000 0.201 195 G C -1.007 173.911 174.900 0.030 0.000 1.374 195 G CA -0.789 44.346 45.100 0.058 0.000 1.039 195 G HN 0.816 nan 8.290 nan 0.000 0.576 196 Q N -0.831 118.990 119.800 0.036 0.000 2.348 196 Q HA 0.389 4.727 4.340 -0.005 0.000 0.265 196 Q C -0.352 175.672 176.000 0.040 0.000 0.998 196 Q CA -0.744 55.078 55.803 0.032 0.000 0.831 196 Q CB 1.298 30.055 28.738 0.031 0.000 1.251 196 Q HN 0.623 nan 8.270 nan 0.000 0.456 197 C N 6.547 125.874 119.300 0.045 0.000 2.596 197 C HA 0.274 4.731 4.460 -0.005 0.000 0.414 197 C C -1.956 173.084 174.990 0.083 0.000 1.396 197 C CA -1.115 57.950 59.018 0.078 0.000 1.698 197 C CB -0.485 27.326 27.740 0.120 0.000 2.572 197 C HN 0.671 nan 8.230 nan 0.000 0.604 198 P HA 0.061 nan 4.420 nan 0.000 0.266 198 P C 0.749 178.088 177.300 0.066 0.000 1.193 198 P CA 0.365 63.485 63.100 0.033 0.000 0.770 198 P CB 0.453 32.137 31.700 -0.027 0.000 0.836 199 E N 0.709 120.936 120.200 0.046 0.000 2.160 199 E HA -0.117 4.230 4.350 -0.005 0.000 0.195 199 E C 1.263 177.891 176.600 0.046 0.000 0.991 199 E CA 1.533 57.961 56.400 0.046 0.000 0.810 199 E CB -0.328 29.391 29.700 0.032 0.000 0.742 199 E HN 0.366 nan 8.360 nan 0.000 0.466 200 S N 0.846 116.573 115.700 0.045 0.000 2.593 200 S HA 0.011 4.479 4.470 -0.005 0.000 0.217 200 S C 0.106 174.730 174.600 0.040 0.000 0.966 200 S CA -0.065 58.156 58.200 0.035 0.000 0.914 200 S CB 0.204 63.423 63.200 0.032 0.000 0.776 200 S HN 0.153 nan 8.310 nan 0.000 0.523 201 D N 0.930 121.383 120.400 0.088 0.000 2.387 201 D HA 0.532 5.170 4.640 -0.005 0.000 0.255 201 D C -0.109 176.264 176.300 0.122 0.000 1.081 201 D CA -0.355 53.721 54.000 0.127 0.000 0.994 201 D CB 1.420 42.368 40.800 0.246 0.000 1.127 201 D HN 0.080 nan 8.370 nan 0.000 0.513 202 V N -1.472 118.521 119.914 0.131 0.000 3.007 202 V HA 0.924 5.042 4.120 -0.005 0.000 0.311 202 V C -1.174 175.070 176.094 0.249 0.000 1.120 202 V CA -0.934 61.389 62.300 0.038 0.000 0.980 202 V CB 1.791 33.466 31.823 -0.247 0.000 1.033 202 V HN 0.898 nan 8.190 nan 0.000 0.429 203 H N 1.050 120.220 119.070 0.167 0.000 3.068 203 H HA 0.855 5.408 4.556 -0.005 0.000 0.342 203 H C -3.281 172.082 175.328 0.059 0.000 1.284 203 H CA -1.380 54.811 56.048 0.239 0.000 1.181 203 H CB 1.535 31.534 29.762 0.394 0.000 1.898 203 H HN 0.679 nan 8.280 nan 0.000 0.540 204 P HA 0.067 nan 4.420 nan 0.000 0.278 204 P C 0.512 177.799 177.300 -0.022 0.000 1.258 204 P CA -0.433 62.529 63.100 -0.229 0.000 0.811 204 P CB 1.596 33.000 31.700 -0.493 0.000 1.063 205 E N 1.779 121.958 120.200 -0.035 0.000 2.209 205 E HA -0.202 4.145 4.350 -0.005 0.000 0.196 205 E C 0.924 177.578 176.600 0.089 0.000 0.993 205 E CA 1.364 57.792 56.400 0.047 0.000 0.819 205 E CB -0.293 29.407 29.700 0.001 0.000 0.745 205 E HN 0.467 nan 8.360 nan 0.000 0.477 206 N N -0.695 118.042 118.700 0.062 0.000 2.398 206 N HA -0.091 4.646 4.740 -0.005 0.000 0.188 206 N C -0.330 175.365 175.510 0.309 0.000 1.122 206 N CA 0.078 53.203 53.050 0.126 0.000 0.866 206 N CB -0.366 38.175 38.487 0.089 0.000 0.970 206 N HN -0.007 nan 8.380 nan 0.000 0.462 207 W N 1.653 122.991 121.300 0.063 0.000 2.314 207 W HA 0.466 5.123 4.660 -0.005 0.000 0.310 207 W C 0.876 177.336 176.519 -0.098 0.000 1.075 207 W CA -1.140 56.217 57.345 0.020 0.000 1.253 207 W CB 1.439 30.965 29.460 0.108 0.000 1.238 207 W HN -0.137 nan 8.180 nan 0.000 0.440 208 K N 2.156 122.515 120.400 -0.067 0.000 2.348 208 K HA 0.063 4.380 4.320 -0.005 0.000 0.194 208 K C 0.664 176.894 176.600 -0.616 0.000 1.052 208 K CA 0.812 56.841 56.287 -0.429 0.000 1.004 208 K CB 0.459 32.533 32.500 -0.709 0.000 0.873 208 K HN 0.458 nan 8.250 nan 0.000 0.523 209 Y N -0.135 120.116 120.300 -0.082 0.000 2.701 209 Y HA 0.221 4.768 4.550 -0.005 0.000 0.275 209 Y C 0.928 176.772 175.900 -0.093 0.000 1.133 209 Y CA -0.594 57.442 58.100 -0.107 0.000 1.241 209 Y CB 0.330 38.694 38.460 -0.160 0.000 1.389 209 Y HN -0.249 nan 8.280 nan 0.000 0.486 210 L N 1.886 123.118 121.223 0.015 0.000 2.436 210 L HA 0.354 4.692 4.340 -0.005 0.000 0.265 210 L C 0.378 177.437 176.870 0.315 0.000 1.168 210 L CA 0.230 55.048 54.840 -0.037 0.000 0.815 210 L CB 0.863 42.561 42.059 -0.602 0.000 1.109 210 L HN 0.288 nan 8.230 nan 0.000 0.462 211 S N 2.068 118.050 115.700 0.471 0.000 2.570 211 S HA 0.595 5.063 4.470 -0.005 0.000 0.270 211 S C -1.244 173.823 174.600 0.779 0.000 1.149 211 S CA -0.802 57.809 58.200 0.685 0.000 0.837 211 S CB 2.219 65.690 63.200 0.452 0.000 1.124 211 S HN 0.456 nan 8.310 nan 0.000 0.465 212 Y N 1.333 121.983 120.300 0.584 0.000 2.562 212 Y HA 0.830 5.377 4.550 -0.004 0.000 0.343 212 Y C -0.499 175.482 175.900 0.135 0.000 1.025 212 Y CA -0.622 57.704 58.100 0.376 0.000 1.082 212 Y CB 1.674 40.474 38.460 0.567 0.000 1.264 212 Y HN 1.215 nan 8.280 nan 0.000 0.478 213 R N 3.368 123.202 120.500 -1.111 0.000 2.687 213 R HA 0.350 4.687 4.340 -0.005 0.000 0.265 213 R C -2.500 173.192 176.300 -1.014 0.000 1.048 213 R CA -0.936 54.618 56.100 -0.911 0.000 0.884 213 R CB 1.005 31.139 30.300 -0.278 0.000 1.258 213 R HN 0.659 nan 8.270 nan 0.000 0.469 214 N N 1.797 120.129 118.700 -0.612 0.000 2.524 214 N HA 0.086 4.823 4.740 -0.005 0.000 0.261 214 N C -0.133 175.264 175.510 -0.188 0.000 0.998 214 N CA -0.473 52.364 53.050 -0.356 0.000 0.915 214 N CB 1.673 40.046 38.487 -0.191 0.000 1.187 214 N HN 0.859 nan 8.380 nan 0.000 0.507 215 E N 2.353 122.480 120.200 -0.122 0.000 2.267 215 E HA -0.152 4.195 4.350 -0.005 0.000 0.197 215 E C 0.868 177.441 176.600 -0.044 0.000 0.998 215 E CA 0.821 57.202 56.400 -0.033 0.000 0.830 215 E CB 0.072 29.816 29.700 0.073 0.000 0.751 215 E HN 0.385 nan 8.360 nan 0.000 0.491 216 L N 0.225 121.387 121.223 -0.102 0.000 2.554 216 L HA 0.159 4.496 4.340 -0.005 0.000 0.226 216 L C 0.886 177.722 176.870 -0.058 0.000 1.137 216 L CA 0.943 55.732 54.840 -0.085 0.000 0.863 216 L CB -0.297 41.675 42.059 -0.144 0.000 0.985 216 L HN 0.024 nan 8.230 nan 0.000 0.451 227 R N 0.837 121.326 120.500 -0.018 0.000 2.189 227 R HA -0.139 4.198 4.340 -0.005 0.000 0.223 227 R C 1.371 177.647 176.300 -0.040 0.000 1.092 227 R CA 1.089 57.170 56.100 -0.033 0.000 0.989 227 R CB 0.331 30.615 30.300 -0.027 0.000 0.876 227 R HN 0.423 nan 8.270 nan 0.000 0.457 228 Q N 0.599 120.384 119.800 -0.024 0.000 2.084 228 Q HA -0.077 4.260 4.340 -0.005 0.000 0.202 228 Q C 1.931 177.923 176.000 -0.012 0.000 0.978 228 Q CA 1.958 57.750 55.803 -0.018 0.000 0.844 228 Q CB -0.121 28.610 28.738 -0.011 0.000 0.898 228 Q HN 0.351 nan 8.270 nan 0.000 0.426 229 A N -0.343 122.471 122.820 -0.010 0.000 1.929 229 A HA -0.085 4.232 4.320 -0.005 0.000 0.216 229 A C 2.016 179.607 177.584 0.011 0.000 1.176 229 A CA 0.900 52.937 52.037 0.000 0.000 0.628 229 A CB -0.600 18.400 19.000 -0.001 0.000 0.816 229 A HN 0.419 nan 8.150 nan 0.000 0.444 230 L N -0.769 120.449 121.223 -0.007 0.000 2.083 230 L HA -0.187 4.150 4.340 -0.005 0.000 0.209 230 L C 2.706 179.557 176.870 -0.032 0.000 1.083 230 L CA 1.277 56.121 54.840 0.006 0.000 0.752 230 L CB -0.418 41.608 42.059 -0.055 0.000 0.899 230 L HN 0.386 nan 8.230 nan 0.000 0.433 231 R N -0.342 120.107 120.500 -0.084 0.000 2.241 231 R HA -0.120 4.217 4.340 -0.005 0.000 0.224 231 R C 1.621 178.027 176.300 0.176 0.000 1.101 231 R CA 0.657 56.760 56.100 0.006 0.000 0.995 231 R CB -0.070 30.246 30.300 0.027 0.000 0.870 231 R HN 0.382 nan 8.270 nan 0.000 0.463 232 E N 0.652 120.910 120.200 0.096 0.000 2.447 232 E HA 0.020 4.367 4.350 -0.005 0.000 0.195 232 E C 0.022 176.661 176.600 0.065 0.000 1.028 232 E CA 0.189 56.629 56.400 0.067 0.000 0.876 232 E CB 0.244 29.953 29.700 0.016 0.000 0.885 232 E HN 0.241 nan 8.360 nan 0.000 0.500 233 E N 1.809 122.090 120.200 0.134 0.000 2.529 233 E HA -0.053 4.294 4.350 -0.005 0.000 0.259 233 E C -1.691 175.000 176.600 0.152 0.000 0.966 233 E CA -1.144 55.352 56.400 0.160 0.000 0.937 233 E CB 0.586 30.461 29.700 0.291 0.000 0.923 233 E HN -0.033 nan 8.360 nan 0.000 0.468 234 P HA -0.151 nan 4.420 nan 0.000 0.216 234 P C 1.300 178.761 177.300 0.267 0.000 1.153 234 P CA 0.870 64.027 63.100 0.095 0.000 0.848 234 P CB -0.013 31.681 31.700 -0.010 0.000 0.787 235 F N -0.719 119.290 119.950 0.099 0.000 2.069 235 F HA -0.269 4.256 4.527 -0.004 0.000 0.298 235 F C 2.382 178.133 175.800 -0.080 0.000 1.113 235 F CA 1.517 59.520 58.000 0.004 0.000 1.214 235 F CB -1.092 37.895 39.000 -0.021 0.000 0.978 235 F HN -0.146 nan 8.300 nan 0.000 0.474 236 Y N 1.390 121.577 120.300 -0.188 0.000 2.128 236 Y HA -0.218 4.330 4.550 -0.004 0.000 0.284 236 Y C 2.527 178.313 175.900 -0.191 0.000 1.154 236 Y CA 2.090 59.967 58.100 -0.371 0.000 1.149 236 Y CB -0.606 37.672 38.460 -0.305 0.000 0.976 236 Y HN 0.013 nan 8.280 nan 0.000 0.505 237 R N -0.021 120.398 120.500 -0.135 0.000 2.115 237 R HA -0.025 4.312 4.340 -0.005 0.000 0.230 237 R C 0.840 177.035 176.300 -0.175 0.000 1.111 237 R CA 0.587 56.588 56.100 -0.165 0.000 0.976 237 R CB -0.401 29.992 30.300 0.155 0.000 0.870 237 R HN 0.291 nan 8.270 nan 0.000 0.445 241 E N 0.000 120.075 120.200 -0.208 0.000 2.725 241 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 241 E CA 0.000 56.321 56.400 -0.132 0.000 0.976 241 E CB 0.000 29.586 29.700 -0.191 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440