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 2qiy_1_B DATA FIRST_RESID 4 DATA SEQUENCE TVQDICFAFL QNYYERMRTD PSKLAYFYAS TAELTHTNYQ SXXXXXXDDV DATA SEQUENCE LPTVKVTGRE NINKFFSRND AKVRSLKLKL DTIDFQYTGH LHKSILIMAT DATA SEQUENCE GEMFWTGTPV YKFCQTFILL PSXXXSTFDI TNDIIRFISN SF 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.641 174.700 -0.098 0.000 1.109 4 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 4 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 5 V N 0.899 120.713 119.914 -0.168 0.000 2.407 5 V HA -0.096 4.024 4.120 -0.000 0.000 0.248 5 V C 2.501 178.156 176.094 -0.731 0.000 1.055 5 V CA 2.684 64.715 62.300 -0.449 0.000 1.049 5 V CB -0.794 30.683 31.823 -0.577 0.000 0.662 5 V HN 0.963 nan 8.190 nan 0.000 0.455 6 Q N -0.685 118.756 119.800 -0.600 0.000 2.084 6 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 6 Q C 1.956 177.855 176.000 -0.169 0.000 0.978 6 Q CA 2.289 57.857 55.803 -0.391 0.000 0.844 6 Q CB -0.142 28.586 28.738 -0.017 0.000 0.898 6 Q HN 0.713 nan 8.270 nan 0.000 0.426 7 D N 0.356 120.686 120.400 -0.117 0.000 2.097 7 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 7 D C 1.903 178.198 176.300 -0.010 0.000 0.989 7 D CA 1.070 55.054 54.000 -0.027 0.000 0.827 7 D CB -0.247 40.540 40.800 -0.022 0.000 0.966 7 D HN 0.337 nan 8.370 nan 0.000 0.456 8 I N 0.524 121.035 120.570 -0.098 0.000 2.208 8 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 8 I C 2.460 178.500 176.117 -0.129 0.000 1.097 8 I CA 0.770 62.002 61.300 -0.115 0.000 1.363 8 I CB -0.137 37.740 38.000 -0.206 0.000 1.051 8 I HN 0.079 nan 8.210 nan 0.000 0.413 9 C N -0.100 119.079 119.300 -0.202 0.000 2.453 9 C HA -0.177 4.283 4.460 -0.000 0.000 0.277 9 C C 2.707 177.722 174.990 0.041 0.000 1.262 9 C CA 0.379 59.321 59.018 -0.127 0.000 1.718 9 C CB -1.019 26.611 27.740 -0.184 0.000 2.031 9 C HN 0.509 nan 8.230 nan 0.000 0.480 10 F N 2.200 122.113 119.950 -0.061 0.000 2.102 10 F HA -0.060 4.466 4.527 -0.000 0.000 0.298 10 F C 2.413 178.195 175.800 -0.030 0.000 1.105 10 F CA 1.621 59.610 58.000 -0.019 0.000 1.239 10 F CB -0.549 38.442 39.000 -0.015 0.000 0.991 10 F HN 0.150 nan 8.300 nan 0.000 0.474 11 A N 0.096 122.982 122.820 0.110 0.000 1.883 11 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 11 A C 2.185 179.700 177.584 -0.115 0.000 1.186 11 A CA 1.790 53.828 52.037 0.001 0.000 0.624 11 A CB -1.720 17.313 19.000 0.055 0.000 0.822 11 A HN 0.589 nan 8.150 nan 0.000 0.444 12 F N 0.087 119.907 119.950 -0.218 0.000 2.095 12 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 12 F C 1.850 177.425 175.800 -0.374 0.000 1.104 12 F CA 1.721 59.534 58.000 -0.310 0.000 1.232 12 F CB -0.181 38.581 39.000 -0.397 0.000 0.987 12 F HN 0.154 nan 8.300 nan 0.000 0.475 13 L N 0.816 121.717 121.223 -0.536 0.000 2.017 13 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 13 L C 2.505 179.156 176.870 -0.365 0.000 1.073 13 L CA 1.730 56.244 54.840 -0.543 0.000 0.745 13 L CB -1.596 40.361 42.059 -0.171 0.000 0.894 13 L HN 0.309 nan 8.230 nan 0.000 0.432 14 Q N -0.733 118.835 119.800 -0.387 0.000 2.030 14 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 14 Q C 1.954 177.792 176.000 -0.270 0.000 0.986 14 Q CA 1.698 57.320 55.803 -0.302 0.000 0.843 14 Q CB -0.212 28.305 28.738 -0.368 0.000 0.904 14 Q HN 0.556 nan 8.270 nan 0.000 0.420 15 N N 0.159 118.649 118.700 -0.349 0.000 2.120 15 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 15 N C 1.540 176.749 175.510 -0.501 0.000 1.024 15 N CA 1.110 53.931 53.050 -0.381 0.000 0.852 15 N CB -0.700 37.566 38.487 -0.369 0.000 1.003 15 N HN 0.306 nan 8.380 nan 0.000 0.424 16 Y N 1.068 120.849 120.300 -0.865 0.000 2.014 16 Y HA -0.330 4.220 4.550 0.000 0.000 0.272 16 Y C 1.936 177.472 175.900 -0.607 0.000 1.164 16 Y CA 1.829 59.368 58.100 -0.934 0.000 1.114 16 Y CB -0.787 36.799 38.460 -1.457 0.000 0.961 16 Y HN 0.028 nan 8.280 nan 0.000 0.489 17 Y N 0.199 120.295 120.300 -0.339 0.000 2.314 17 Y HA -0.099 4.450 4.550 -0.000 0.000 0.293 17 Y C 2.432 178.143 175.900 -0.314 0.000 1.129 17 Y CA 1.557 59.456 58.100 -0.334 0.000 1.201 17 Y CB -0.549 37.818 38.460 -0.156 0.000 0.999 17 Y HN 0.248 nan 8.280 nan 0.000 0.541 18 E N -0.181 119.928 120.200 -0.151 0.000 2.107 18 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 18 E C 2.140 178.628 176.600 -0.188 0.000 0.982 18 E CA 0.640 56.949 56.400 -0.153 0.000 0.809 18 E CB -0.031 29.586 29.700 -0.138 0.000 0.756 18 E HN 0.389 nan 8.360 nan 0.000 0.459 19 R N 0.093 120.431 120.500 -0.270 0.000 2.115 19 R HA -0.030 4.310 4.340 -0.000 0.000 0.230 19 R C 2.319 178.480 176.300 -0.231 0.000 1.111 19 R CA 0.990 56.943 56.100 -0.245 0.000 0.976 19 R CB -0.219 29.877 30.300 -0.339 0.000 0.870 19 R HN 0.225 nan 8.270 nan 0.000 0.445 20 M N 0.607 120.015 119.600 -0.320 0.000 2.202 20 M HA -0.202 4.278 4.480 -0.000 0.000 0.262 20 M C 2.389 178.588 176.300 -0.168 0.000 1.063 20 M CA 1.572 56.692 55.300 -0.300 0.000 1.097 20 M CB -0.017 32.363 32.600 -0.366 0.000 1.382 20 M HN 0.010 nan 8.290 nan 0.000 0.413 21 R N -0.665 119.750 120.500 -0.142 0.000 2.119 21 R HA -0.103 4.237 4.340 -0.000 0.000 0.222 21 R C 1.859 178.110 176.300 -0.081 0.000 1.088 21 R CA 1.924 57.964 56.100 -0.100 0.000 0.984 21 R CB -0.160 30.081 30.300 -0.098 0.000 0.884 21 R HN 0.530 nan 8.270 nan 0.000 0.447 22 T N -3.138 111.364 114.554 -0.086 0.000 3.010 22 T HA 0.027 4.377 4.350 -0.000 0.000 0.252 22 T C 0.245 174.918 174.700 -0.045 0.000 1.047 22 T CA 0.324 62.388 62.100 -0.060 0.000 1.140 22 T CB 0.357 69.191 68.868 -0.056 0.000 0.885 22 T HN 0.077 nan 8.240 nan 0.000 0.464 23 D N 1.016 121.385 120.400 -0.051 0.000 2.362 23 D HA 0.309 4.949 4.640 -0.000 0.000 0.232 23 D C -2.614 173.669 176.300 -0.029 0.000 1.329 23 D CA -1.688 52.298 54.000 -0.025 0.000 0.944 23 D CB 1.601 42.404 40.800 0.005 0.000 1.471 23 D HN -0.135 nan 8.370 nan 0.000 0.533 24 P HA -0.134 nan 4.420 nan 0.000 0.218 24 P C 1.330 178.656 177.300 0.043 0.000 1.146 24 P CA 1.081 64.145 63.100 -0.059 0.000 0.813 24 P CB 0.239 31.923 31.700 -0.026 0.000 0.778 25 S N -1.384 114.360 115.700 0.072 0.000 2.515 25 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 25 S C 1.549 176.271 174.600 0.204 0.000 0.987 25 S CA 0.698 58.975 58.200 0.128 0.000 0.936 25 S CB -0.635 62.619 63.200 0.091 0.000 0.766 25 S HN 0.179 nan 8.310 nan 0.000 0.528 26 K N 0.238 120.750 120.400 0.188 0.000 2.360 26 K HA 0.374 4.694 4.320 -0.000 0.000 0.196 26 K C 1.562 178.399 176.600 0.394 0.000 1.049 26 K CA -0.148 56.312 56.287 0.289 0.000 1.049 26 K CB -0.081 32.520 32.500 0.169 0.000 0.881 26 K HN 0.287 nan 8.250 nan 0.000 0.542 27 L N 1.084 122.457 121.223 0.251 0.000 2.081 27 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 27 L C 2.369 179.534 176.870 0.492 0.000 1.080 27 L CA 1.474 56.461 54.840 0.245 0.000 0.754 27 L CB -0.438 41.444 42.059 -0.296 0.000 0.893 27 L HN 0.212 nan 8.230 nan 0.000 0.433 28 A N -1.310 121.737 122.820 0.379 0.000 2.067 28 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 28 A C 1.762 179.428 177.584 0.137 0.000 1.158 28 A CA 1.059 53.251 52.037 0.258 0.000 0.661 28 A CB -0.675 18.313 19.000 -0.019 0.000 0.801 28 A HN 0.482 nan 8.150 nan 0.000 0.452 29 Y N -1.925 118.473 120.300 0.164 0.000 2.561 29 Y HA 0.027 4.577 4.550 -0.000 0.000 0.291 29 Y C 1.306 177.082 175.900 -0.207 0.000 1.141 29 Y CA 0.502 58.565 58.100 -0.063 0.000 1.303 29 Y CB -0.339 37.991 38.460 -0.216 0.000 1.015 29 Y HN 0.373 nan 8.280 nan 0.000 0.547 30 F N -2.069 118.071 119.950 0.317 0.000 2.811 30 F HA 0.027 4.554 4.527 -0.000 0.000 0.301 30 F C 0.068 175.931 175.800 0.105 0.000 1.151 30 F CA -0.113 57.998 58.000 0.186 0.000 1.412 30 F CB -0.451 38.623 39.000 0.123 0.000 1.113 30 F HN -0.101 nan 8.300 nan 0.000 0.579 31 Y N -0.136 120.311 120.300 0.244 0.000 2.387 31 Y HA 0.587 5.137 4.550 -0.000 0.000 0.330 31 Y C 0.630 176.591 175.900 0.101 0.000 1.133 31 Y CA -1.770 56.446 58.100 0.194 0.000 1.152 31 Y CB 0.654 39.226 38.460 0.187 0.000 1.215 31 Y HN -0.128 nan 8.280 nan 0.000 0.466 32 A N 0.974 123.942 122.820 0.246 0.000 2.507 32 A HA 0.103 4.423 4.320 -0.000 0.000 0.235 32 A C 1.411 179.067 177.584 0.120 0.000 1.070 32 A CA 0.281 52.407 52.037 0.148 0.000 0.768 32 A CB -0.150 18.924 19.000 0.124 0.000 1.011 32 A HN 0.994 nan 8.150 nan 0.000 0.502 33 S N 0.373 116.114 115.700 0.068 0.000 2.400 33 S HA -0.164 4.306 4.470 -0.000 0.000 0.232 33 S C 1.172 175.790 174.600 0.030 0.000 1.025 33 S CA 1.762 59.982 58.200 0.034 0.000 0.993 33 S CB -0.820 62.393 63.200 0.022 0.000 0.808 33 S HN 1.423 nan 8.310 nan 0.000 0.478 34 T N -0.627 113.953 114.554 0.043 0.000 3.243 34 T HA 0.725 5.075 4.350 -0.000 0.000 0.264 34 T C 0.328 175.059 174.700 0.052 0.000 1.000 34 T CA -0.118 62.002 62.100 0.033 0.000 0.901 34 T CB 0.005 68.888 68.868 0.026 0.000 1.083 34 T HN 0.541 nan 8.240 nan 0.000 0.559 35 A N 1.542 124.415 122.820 0.089 0.000 2.406 35 A HA 0.493 4.813 4.320 -0.000 0.000 0.243 35 A C 0.328 177.959 177.584 0.079 0.000 1.082 35 A CA -0.386 51.736 52.037 0.141 0.000 0.786 35 A CB 0.293 19.482 19.000 0.314 0.000 1.029 35 A HN 0.486 nan 8.150 nan 0.000 0.495 36 E N 0.255 120.509 120.200 0.090 0.000 2.171 36 E HA 0.471 4.821 4.350 -0.000 0.000 0.271 36 E C -1.453 175.179 176.600 0.054 0.000 0.916 36 E CA -0.598 55.822 56.400 0.033 0.000 0.774 36 E CB 1.940 31.651 29.700 0.018 0.000 1.128 36 E HN 0.459 nan 8.360 nan 0.000 0.403 37 L N 1.772 122.974 121.223 -0.035 0.000 2.365 37 L HA 0.485 4.825 4.340 -0.000 0.000 0.273 37 L C -0.838 175.968 176.870 -0.106 0.000 1.000 37 L CA -0.107 54.706 54.840 -0.045 0.000 0.819 37 L CB 2.158 44.099 42.059 -0.198 0.000 1.284 37 L HN 0.305 nan 8.230 nan 0.000 0.418 38 T N 3.658 118.181 114.554 -0.051 0.000 2.892 38 T HA 0.456 4.806 4.350 -0.000 0.000 0.311 38 T C -1.277 173.409 174.700 -0.024 0.000 1.033 38 T CA -0.258 61.794 62.100 -0.079 0.000 0.991 38 T CB 0.269 69.098 68.868 -0.065 0.000 0.981 38 T HN 0.680 nan 8.240 nan 0.000 0.457 39 H N 0.879 119.825 119.070 -0.207 0.000 2.894 39 H HA 0.500 5.056 4.556 -0.000 0.000 0.368 39 H C -0.149 175.130 175.328 -0.082 0.000 1.181 39 H CA -0.336 55.647 56.048 -0.110 0.000 1.146 39 H CB 1.348 31.013 29.762 -0.161 0.000 1.839 39 H HN 0.423 nan 8.280 nan 0.000 0.557 40 T N 2.684 117.056 114.554 -0.303 0.000 2.765 40 T HA -0.120 4.230 4.350 -0.000 0.000 0.275 40 T C 0.424 174.962 174.700 -0.270 0.000 1.007 40 T CA 0.347 62.304 62.100 -0.237 0.000 1.175 40 T CB -0.488 68.152 68.868 -0.381 0.000 0.993 40 T HN 0.388 nan 8.240 nan 0.000 0.510 41 N N 2.635 121.236 118.700 -0.166 0.000 2.549 41 N HA 0.069 4.809 4.740 -0.000 0.000 0.267 41 N C 0.539 176.004 175.510 -0.076 0.000 1.182 41 N CA -0.159 52.866 53.050 -0.042 0.000 1.019 41 N CB -0.232 38.243 38.487 -0.020 0.000 1.380 41 N HN 0.620 nan 8.380 nan 0.000 0.505 42 Y N 0.821 121.195 120.300 0.123 0.000 2.483 42 Y HA -0.139 4.411 4.550 0.000 0.000 0.291 42 Y C 1.583 177.452 175.900 -0.052 0.000 1.143 42 Y CA 0.386 58.458 58.100 -0.047 0.000 1.289 42 Y CB 0.342 38.739 38.460 -0.105 0.000 0.983 42 Y HN 0.468 nan 8.280 nan 0.000 0.556 43 Q N -0.345 119.535 119.800 0.132 0.000 2.432 43 Q HA 0.046 4.386 4.340 -0.000 0.000 0.205 43 Q C 0.971 176.986 176.000 0.026 0.000 0.945 43 Q CA 0.145 55.989 55.803 0.069 0.000 0.924 43 Q CB 0.172 28.957 28.738 0.079 0.000 1.016 43 Q HN 0.149 nan 8.270 nan 0.000 0.503 52 D N -0.765 119.690 120.400 0.092 0.000 2.440 52 D HA 0.175 4.815 4.640 -0.000 0.000 0.216 52 D C 0.499 176.979 176.300 0.300 0.000 1.150 52 D CA -0.113 53.931 54.000 0.074 0.000 0.832 52 D CB 0.404 41.211 40.800 0.011 0.000 0.992 52 D HN 0.209 nan 8.370 nan 0.000 0.502 53 V N -2.678 117.402 119.914 0.276 0.000 3.074 53 V HA 0.742 4.862 4.120 -0.000 0.000 0.314 53 V C -0.873 175.214 176.094 -0.012 0.000 1.117 53 V CA -1.087 61.345 62.300 0.221 0.000 1.014 53 V CB 2.228 34.177 31.823 0.211 0.000 1.057 53 V HN -0.011 nan 8.190 nan 0.000 0.438 54 L N 2.198 123.268 121.223 -0.256 0.000 2.354 54 L HA 0.683 5.023 4.340 -0.000 0.000 0.264 54 L C -2.389 174.440 176.870 -0.067 0.000 1.008 54 L CA -1.791 52.844 54.840 -0.342 0.000 0.819 54 L CB 2.729 44.283 42.059 -0.842 0.000 1.339 54 L HN 0.568 nan 8.230 nan 0.000 0.420 55 P HA 0.208 nan 4.420 nan 0.000 0.274 55 P C -0.879 176.420 177.300 -0.001 0.000 1.231 55 P CA -0.233 62.861 63.100 -0.010 0.000 0.790 55 P CB 1.115 32.795 31.700 -0.034 0.000 0.951 56 T N -1.788 112.774 114.554 0.013 0.000 2.942 56 T HA 0.611 4.961 4.350 -0.000 0.000 0.289 56 T C -0.516 174.152 174.700 -0.053 0.000 1.044 56 T CA -0.889 61.201 62.100 -0.017 0.000 1.023 56 T CB 1.588 70.451 68.868 -0.008 0.000 1.123 56 T HN 0.329 nan 8.240 nan 0.000 0.512 57 V N 0.484 120.335 119.914 -0.105 0.000 2.789 57 V HA 0.595 4.715 4.120 -0.000 0.000 0.311 57 V C -1.185 174.790 176.094 -0.197 0.000 1.073 57 V CA -1.025 61.194 62.300 -0.136 0.000 0.921 57 V CB 2.056 33.797 31.823 -0.136 0.000 1.009 57 V HN 0.977 nan 8.190 nan 0.000 0.426 58 K N 4.292 124.600 120.400 -0.154 0.000 2.201 58 K HA 0.722 5.042 4.320 -0.000 0.000 0.278 58 K C -1.317 175.166 176.600 -0.194 0.000 1.027 58 K CA -0.457 55.736 56.287 -0.156 0.000 0.909 58 K CB 1.835 34.278 32.500 -0.095 0.000 1.062 58 K HN 0.512 nan 8.250 nan 0.000 0.465 59 V N 2.061 121.837 119.914 -0.231 0.000 2.686 59 V HA 0.322 4.442 4.120 -0.000 0.000 0.306 59 V C -0.564 175.430 176.094 -0.166 0.000 1.065 59 V CA -0.876 61.283 62.300 -0.235 0.000 0.894 59 V CB 2.175 33.762 31.823 -0.393 0.000 1.004 59 V HN 0.770 nan 8.190 nan 0.000 0.424 60 T N 2.731 117.215 114.554 -0.117 0.000 2.812 60 T HA 0.787 5.137 4.350 -0.000 0.000 0.282 60 T C 0.082 174.741 174.700 -0.068 0.000 0.990 60 T CA 0.164 62.219 62.100 -0.076 0.000 0.960 60 T CB 1.366 70.204 68.868 -0.050 0.000 0.948 60 T HN 1.681 nan 8.240 nan 0.000 0.438 61 G N 1.977 110.745 108.800 -0.052 0.000 2.719 61 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 61 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 61 G C 0.352 175.211 174.900 -0.069 0.000 1.201 61 G CA -0.132 44.944 45.100 -0.041 0.000 0.768 61 G HN 0.802 nan 8.290 nan 0.000 0.629 62 R N 0.468 120.934 120.500 -0.057 0.000 2.096 62 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 62 R C 2.338 178.562 176.300 -0.127 0.000 1.127 62 R CA 2.213 58.253 56.100 -0.100 0.000 0.968 62 R CB -0.267 29.968 30.300 -0.108 0.000 0.861 62 R HN 0.791 nan 8.270 nan 0.000 0.440 63 E N 0.147 120.293 120.200 -0.090 0.000 2.058 63 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 63 E C 1.734 178.303 176.600 -0.053 0.000 0.997 63 E CA 1.357 57.717 56.400 -0.066 0.000 0.801 63 E CB -0.146 29.532 29.700 -0.036 0.000 0.746 63 E HN 0.414 nan 8.360 nan 0.000 0.450 64 N N 0.731 119.395 118.700 -0.060 0.000 2.244 64 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 64 N C 1.892 177.354 175.510 -0.079 0.000 1.016 64 N CA 0.743 53.759 53.050 -0.057 0.000 0.866 64 N CB -0.128 38.320 38.487 -0.065 0.000 0.980 64 N HN 0.187 nan 8.380 nan 0.000 0.430 65 I N 1.119 121.605 120.570 -0.141 0.000 2.252 65 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 65 I C 2.292 178.367 176.117 -0.071 0.000 1.102 65 I CA 0.823 61.988 61.300 -0.226 0.000 1.385 65 I CB -0.258 37.518 38.000 -0.373 0.000 1.064 65 I HN 0.228 nan 8.210 nan 0.000 0.414 66 N N 1.499 120.189 118.700 -0.017 0.000 2.120 66 N HA -0.259 4.481 4.740 -0.000 0.000 0.188 66 N C 1.955 177.510 175.510 0.075 0.000 1.024 66 N CA 1.419 54.513 53.050 0.073 0.000 0.852 66 N CB 0.004 38.495 38.487 0.007 0.000 1.003 66 N HN 0.305 nan 8.380 nan 0.000 0.424 67 K N -0.233 120.187 120.400 0.033 0.000 2.063 67 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 67 K C 2.112 178.731 176.600 0.032 0.000 1.048 67 K CA 1.131 57.437 56.287 0.031 0.000 0.928 67 K CB -0.342 32.171 32.500 0.022 0.000 0.713 67 K HN 0.149 nan 8.250 nan 0.000 0.442 68 F N 0.666 120.535 119.950 -0.134 0.000 2.051 68 F HA -0.170 4.357 4.527 -0.000 0.000 0.296 68 F C 1.662 177.379 175.800 -0.138 0.000 1.122 68 F CA 1.653 59.534 58.000 -0.198 0.000 1.201 68 F CB -0.553 38.213 39.000 -0.390 0.000 0.978 68 F HN -0.021 nan 8.300 nan 0.000 0.472 69 F N 0.084 120.006 119.950 -0.048 0.000 2.134 69 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 69 F C 2.644 178.348 175.800 -0.160 0.000 1.097 69 F CA 1.320 59.234 58.000 -0.143 0.000 1.264 69 F CB -0.826 38.178 39.000 0.007 0.000 1.001 69 F HN -0.077 nan 8.300 nan 0.000 0.479 70 S N -0.021 115.732 115.700 0.090 0.000 2.356 70 S HA -0.232 4.238 4.470 -0.000 0.000 0.223 70 S C 2.434 177.008 174.600 -0.043 0.000 1.032 70 S CA 1.504 59.722 58.200 0.030 0.000 1.005 70 S CB -0.767 62.461 63.200 0.048 0.000 0.867 70 S HN 0.467 nan 8.310 nan 0.000 0.449 71 R N 2.002 122.452 120.500 -0.083 0.000 2.152 71 R HA 0.076 4.416 4.340 -0.000 0.000 0.232 71 R C 1.304 177.507 176.300 -0.161 0.000 1.117 71 R CA 1.527 57.564 56.100 -0.105 0.000 0.981 71 R CB -1.115 29.129 30.300 -0.094 0.000 0.870 71 R HN 0.440 nan 8.270 nan 0.000 0.451 72 N N 0.388 118.941 118.700 -0.245 0.000 2.275 72 N HA -0.013 4.727 4.740 -0.000 0.000 0.236 72 N C 0.067 175.419 175.510 -0.263 0.000 1.154 72 N CA -0.020 52.834 53.050 -0.328 0.000 0.866 72 N CB 0.445 38.614 38.487 -0.530 0.000 1.093 72 N HN 0.475 nan 8.380 nan 0.000 0.515 73 D N 1.898 122.211 120.400 -0.145 0.000 2.160 73 D HA -0.217 4.423 4.640 -0.000 0.000 0.189 73 D C 1.635 177.873 176.300 -0.104 0.000 1.003 73 D CA 1.445 55.392 54.000 -0.089 0.000 0.846 73 D CB 0.432 41.200 40.800 -0.053 0.000 0.949 73 D HN 0.264 nan 8.370 nan 0.000 0.446 74 A N 0.568 123.322 122.820 -0.111 0.000 1.883 74 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 74 A C 2.177 179.695 177.584 -0.110 0.000 1.186 74 A CA 2.341 54.323 52.037 -0.092 0.000 0.624 74 A CB -0.530 18.422 19.000 -0.080 0.000 0.822 74 A HN 0.218 nan 8.150 nan 0.000 0.444 75 K N -0.284 119.988 120.400 -0.214 0.000 2.026 75 K HA -0.055 4.265 4.320 -0.000 0.000 0.208 75 K C 1.721 178.228 176.600 -0.155 0.000 1.048 75 K CA 1.709 57.821 56.287 -0.292 0.000 0.929 75 K CB -0.659 31.436 32.500 -0.674 0.000 0.713 75 K HN 0.172 nan 8.250 nan 0.000 0.439 76 V N 1.145 120.932 119.914 -0.211 0.000 2.332 76 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 76 V C 2.268 178.387 176.094 0.042 0.000 1.055 76 V CA 2.135 64.448 62.300 0.022 0.000 1.038 76 V CB -0.478 31.368 31.823 0.038 0.000 0.651 76 V HN 0.332 nan 8.190 nan 0.000 0.450 77 R N 0.687 121.177 120.500 -0.018 0.000 2.200 77 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 77 R C 2.199 178.490 176.300 -0.014 0.000 1.127 77 R CA 1.523 57.606 56.100 -0.029 0.000 0.989 77 R CB -0.331 29.947 30.300 -0.036 0.000 0.869 77 R HN 0.708 nan 8.270 nan 0.000 0.459 78 S N -0.179 115.550 115.700 0.049 0.000 2.556 78 S HA 0.085 4.555 4.470 -0.000 0.000 0.216 78 S C 0.655 175.245 174.600 -0.017 0.000 0.970 78 S CA -0.457 57.780 58.200 0.062 0.000 0.912 78 S CB 0.033 63.317 63.200 0.139 0.000 0.790 78 S HN 0.190 nan 8.310 nan 0.000 0.504 79 L N 2.273 123.448 121.223 -0.081 0.000 2.410 79 L HA 0.377 4.717 4.340 -0.000 0.000 0.273 79 L C -0.492 176.050 176.870 -0.546 0.000 1.152 79 L CA 0.135 54.664 54.840 -0.518 0.000 0.855 79 L CB 0.463 42.359 42.059 -0.272 0.000 1.129 79 L HN 0.174 nan 8.230 nan 0.000 0.463 80 K N 6.166 126.051 120.400 -0.857 0.000 2.482 80 K HA 0.757 5.077 4.320 -0.000 0.000 0.257 80 K C -1.563 174.587 176.600 -0.748 0.000 0.969 80 K CA -0.738 55.059 56.287 -0.818 0.000 0.842 80 K CB 2.418 34.213 32.500 -1.175 0.000 1.359 80 K HN 0.564 nan 8.250 nan 0.000 0.441 81 L N -2.197 118.777 121.223 -0.415 0.000 2.540 81 L HA 0.598 4.937 4.340 -0.000 0.000 0.256 81 L C -1.490 175.388 176.870 0.013 0.000 1.001 81 L CA -1.042 53.699 54.840 -0.164 0.000 0.843 81 L CB 1.986 43.856 42.059 -0.314 0.000 1.436 81 L HN 0.470 nan 8.230 nan 0.000 0.410 82 K N 2.330 122.812 120.400 0.137 0.000 2.293 82 K HA 0.497 4.817 4.320 -0.000 0.000 0.267 82 K C -1.445 175.218 176.600 0.106 0.000 1.010 82 K CA -0.625 55.727 56.287 0.109 0.000 0.875 82 K CB 1.429 34.000 32.500 0.119 0.000 1.106 82 K HN 0.785 nan 8.250 nan 0.000 0.450 83 L N 5.584 126.846 121.223 0.065 0.000 2.260 83 L HA 0.160 4.500 4.340 -0.000 0.000 0.289 83 L C -0.106 176.798 176.870 0.056 0.000 1.057 83 L CA -0.120 54.762 54.840 0.072 0.000 0.811 83 L CB 1.002 43.098 42.059 0.061 0.000 1.184 83 L HN 0.883 nan 8.230 nan 0.000 0.429 84 D N 1.654 122.060 120.400 0.009 0.000 2.338 84 D HA 0.049 4.689 4.640 -0.000 0.000 0.224 84 D C 0.621 176.931 176.300 0.017 0.000 0.967 84 D CA 0.891 54.894 54.000 0.004 0.000 0.896 84 D CB 0.737 41.514 40.800 -0.038 0.000 1.028 84 D HN 0.631 nan 8.370 nan 0.000 0.493 85 T N -1.572 112.985 114.554 0.005 0.000 2.900 85 T HA 0.708 5.058 4.350 -0.000 0.000 0.303 85 T C -0.736 173.999 174.700 0.058 0.000 1.142 85 T CA -0.802 61.311 62.100 0.021 0.000 1.007 85 T CB 2.024 70.880 68.868 -0.020 0.000 1.156 85 T HN -0.111 nan 8.240 nan 0.000 0.490 86 I N 1.633 122.256 120.570 0.087 0.000 2.569 86 I HA 0.470 4.640 4.170 -0.000 0.000 0.290 86 I C -1.087 175.083 176.117 0.087 0.000 1.088 86 I CA -0.776 60.603 61.300 0.131 0.000 1.047 86 I CB 2.190 40.319 38.000 0.215 0.000 1.237 86 I HN 0.687 nan 8.210 nan 0.000 0.421 87 D N 6.162 126.600 120.400 0.063 0.000 2.619 87 D HA 0.616 5.256 4.640 -0.000 0.000 0.241 87 D C -1.210 175.098 176.300 0.014 0.000 1.087 87 D CA -0.107 53.859 54.000 -0.057 0.000 0.851 87 D CB 2.985 43.736 40.800 -0.082 0.000 1.474 87 D HN 0.272 nan 8.370 nan 0.000 0.478 88 F N -1.047 118.860 119.950 -0.071 0.000 2.626 88 F HA 0.625 5.153 4.527 0.001 0.000 0.311 88 F C -1.039 174.669 175.800 -0.153 0.000 1.088 88 F CA -0.802 57.119 58.000 -0.132 0.000 0.949 88 F CB 1.609 40.493 39.000 -0.194 0.000 1.322 88 F HN 0.081 nan 8.300 nan 0.000 0.461 89 Q N 0.606 120.425 119.800 0.032 0.000 2.462 89 Q HA 0.386 4.726 4.340 -0.000 0.000 0.285 89 Q C -1.928 173.986 176.000 -0.144 0.000 1.035 89 Q CA -1.023 54.759 55.803 -0.035 0.000 0.799 89 Q CB 3.277 32.000 28.738 -0.025 0.000 1.452 89 Q HN 0.779 nan 8.270 nan 0.000 0.404 90 Y N 0.020 120.253 120.300 -0.113 0.000 2.300 90 Y HA 0.478 5.028 4.550 -0.000 0.000 0.328 90 Y C 0.727 176.315 175.900 -0.520 0.000 1.270 90 Y CA 0.528 58.406 58.100 -0.369 0.000 1.352 90 Y CB 1.783 39.891 38.460 -0.587 0.000 1.286 90 Y HN 0.531 nan 8.280 nan 0.000 0.536 91 T N -0.081 114.378 114.554 -0.159 0.000 2.711 91 T HA 0.558 4.908 4.350 -0.000 0.000 0.302 91 T C -0.278 174.492 174.700 0.116 0.000 1.373 91 T CA 0.196 62.302 62.100 0.011 0.000 1.000 91 T CB 0.794 69.690 68.868 0.047 0.000 1.483 91 T HN 1.271 nan 8.240 nan 0.000 0.499 92 G N 0.963 109.862 108.800 0.165 0.000 2.598 92 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.244 92 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.244 92 G C -0.247 174.776 174.900 0.204 0.000 1.302 92 G CA 0.254 45.453 45.100 0.166 0.000 0.903 92 G HN 1.217 nan 8.290 nan 0.000 0.575 93 H N 0.837 119.959 119.070 0.086 0.000 3.107 93 H HA 0.234 4.790 4.556 -0.000 0.000 0.301 93 H C 1.644 177.017 175.328 0.075 0.000 0.981 93 H CA 0.784 56.873 56.048 0.068 0.000 1.443 93 H CB -0.218 29.571 29.762 0.045 0.000 1.479 93 H HN 0.833 nan 8.280 nan 0.000 0.564 94 L N 4.812 125.871 121.223 -0.274 0.000 4.179 94 L HA -0.329 4.011 4.340 -0.000 0.000 0.418 94 L C 0.383 177.243 176.870 -0.017 0.000 1.168 94 L CA 0.980 55.676 54.840 -0.240 0.000 0.972 94 L CB -1.979 39.829 42.059 -0.418 0.000 2.005 94 L HN 0.920 nan 8.230 nan 0.000 0.935 95 H N -1.155 117.872 119.070 -0.071 0.000 2.820 95 H HA -0.158 4.397 4.556 -0.000 0.000 0.295 95 H C 1.253 176.538 175.328 -0.072 0.000 1.187 95 H CA 1.369 57.398 56.048 -0.031 0.000 1.144 95 H CB -0.360 29.361 29.762 -0.068 0.000 1.354 95 H HN 0.339 nan 8.280 nan 0.000 0.395 96 K N -0.993 119.422 120.400 0.025 0.000 2.354 96 K HA 0.279 4.598 4.320 -0.000 0.000 0.194 96 K C 0.705 177.458 176.600 0.254 0.000 1.038 96 K CA 0.371 56.687 56.287 0.049 0.000 1.052 96 K CB 0.737 33.250 32.500 0.021 0.000 0.861 96 K HN 0.156 nan 8.250 nan 0.000 0.535 97 S N 0.874 116.707 115.700 0.222 0.000 2.652 97 S HA 0.454 4.924 4.470 -0.000 0.000 0.270 97 S C 0.330 175.027 174.600 0.163 0.000 1.243 97 S CA -0.460 57.877 58.200 0.229 0.000 0.999 97 S CB 1.065 64.354 63.200 0.149 0.000 0.973 97 S HN 0.041 nan 8.310 nan 0.000 0.544 98 I N 2.160 122.718 120.570 -0.020 0.000 2.418 98 I HA 0.326 4.496 4.170 -0.000 0.000 0.287 98 I C -0.999 175.017 176.117 -0.169 0.000 1.008 98 I CA -0.741 60.435 61.300 -0.207 0.000 1.104 98 I CB 1.585 39.294 38.000 -0.484 0.000 1.264 98 I HN 0.342 nan 8.210 nan 0.000 0.438 99 L N 8.521 129.680 121.223 -0.107 0.000 2.276 99 L HA 0.613 4.953 4.340 -0.000 0.000 0.286 99 L C -0.855 176.004 176.870 -0.018 0.000 1.061 99 L CA 0.252 55.065 54.840 -0.046 0.000 0.807 99 L CB 0.617 42.666 42.059 -0.016 0.000 1.177 99 L HN 0.413 nan 8.230 nan 0.000 0.429 100 I N 5.873 126.460 120.570 0.028 0.000 2.545 100 I HA 0.450 4.620 4.170 -0.000 0.000 0.292 100 I C -0.561 175.654 176.117 0.162 0.000 1.040 100 I CA -0.492 60.870 61.300 0.105 0.000 1.068 100 I CB 2.010 40.064 38.000 0.089 0.000 1.251 100 I HN 0.657 nan 8.210 nan 0.000 0.424 101 M N 5.459 125.138 119.600 0.131 0.000 2.321 101 M HA 0.786 5.266 4.480 -0.000 0.000 0.315 101 M C -1.293 175.087 176.300 0.133 0.000 1.052 101 M CA -0.353 55.010 55.300 0.105 0.000 0.936 101 M CB 1.794 34.410 32.600 0.027 0.000 1.639 101 M HN 0.735 nan 8.290 nan 0.000 0.433 102 A N 2.618 125.539 122.820 0.168 0.000 2.374 102 A HA 0.913 5.233 4.320 -0.000 0.000 0.317 102 A C -0.587 176.961 177.584 -0.061 0.000 1.094 102 A CA -0.504 51.625 52.037 0.153 0.000 0.765 102 A CB 1.508 20.735 19.000 0.378 0.000 1.268 102 A HN 0.802 nan 8.150 nan 0.000 0.438 103 T N -1.250 113.176 114.554 -0.214 0.000 2.906 103 T HA 0.903 5.253 4.350 -0.000 0.000 0.295 103 T C 0.018 174.333 174.700 -0.641 0.000 1.061 103 T CA 0.098 61.860 62.100 -0.563 0.000 1.000 103 T CB 1.757 70.426 68.868 -0.330 0.000 1.103 103 T HN 2.287 nan 8.240 nan 0.000 0.486 104 G N 0.801 108.994 108.800 -1.011 0.000 2.393 104 G HA2 0.509 4.469 3.960 -0.000 0.000 0.264 104 G HA3 0.509 4.469 3.960 -0.000 0.000 0.264 104 G C -2.054 172.783 174.900 -0.106 0.000 1.221 104 G CA -0.840 44.020 45.100 -0.401 0.000 0.912 104 G HN 0.833 nan 8.290 nan 0.000 0.483 105 E N 0.063 120.436 120.200 0.289 0.000 2.224 105 E HA 0.518 4.868 4.350 -0.000 0.000 0.265 105 E C -0.781 176.105 176.600 0.477 0.000 0.878 105 E CA -0.457 56.182 56.400 0.398 0.000 0.759 105 E CB 2.498 32.324 29.700 0.210 0.000 1.164 105 E HN 0.492 nan 8.360 nan 0.000 0.414 106 M N 4.682 124.572 119.600 0.483 0.000 2.508 106 M HA 0.646 5.126 4.480 -0.000 0.000 0.327 106 M C -1.552 174.906 176.300 0.264 0.000 1.160 106 M CA -0.537 54.835 55.300 0.121 0.000 0.980 106 M CB 0.967 33.444 32.600 -0.205 0.000 1.693 106 M HN 0.617 nan 8.290 nan 0.000 0.452 107 F N 0.699 120.463 119.950 -0.311 0.000 2.831 107 F HA 0.783 5.310 4.527 -0.000 0.000 0.318 107 F C -2.282 173.314 175.800 -0.340 0.000 1.174 107 F CA -1.223 56.728 58.000 -0.081 0.000 0.918 107 F CB 1.109 40.183 39.000 0.123 0.000 1.364 107 F HN 0.508 nan 8.300 nan 0.000 0.475 108 W N 0.288 121.681 121.300 0.154 0.000 2.902 108 W HA 0.386 5.046 4.660 -0.000 0.000 0.346 108 W C -0.808 175.778 176.519 0.112 0.000 1.139 108 W CA -1.044 56.300 57.345 -0.001 0.000 1.139 108 W CB 2.179 31.679 29.460 0.066 0.000 1.439 108 W HN 0.468 nan 8.180 nan 0.000 0.558 109 T N 1.832 116.531 114.554 0.241 0.000 2.765 109 T HA 0.176 4.526 4.350 -0.000 0.000 0.275 109 T C 1.066 175.919 174.700 0.256 0.000 1.007 109 T CA 2.108 64.337 62.100 0.214 0.000 1.175 109 T CB -0.272 68.671 68.868 0.124 0.000 0.993 109 T HN 0.879 nan 8.240 nan 0.000 0.510 110 G N 3.075 112.037 108.800 0.270 0.000 2.184 110 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.264 110 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.264 110 G C 0.401 175.424 174.900 0.206 0.000 0.975 110 G CA 0.482 45.700 45.100 0.196 0.000 0.642 110 G HN 1.190 nan 8.290 nan 0.000 0.536 111 T N -0.434 114.315 114.554 0.325 0.000 2.934 111 T HA 0.723 5.073 4.350 -0.000 0.000 0.283 111 T C -1.541 173.299 174.700 0.234 0.000 1.005 111 T CA -1.018 61.274 62.100 0.320 0.000 1.041 111 T CB 2.582 71.756 68.868 0.509 0.000 1.042 111 T HN 0.165 nan 8.240 nan 0.000 0.505 112 P HA 0.274 nan 4.420 nan 0.000 0.273 112 P C 0.095 177.366 177.300 -0.049 0.000 1.250 112 P CA -0.564 62.501 63.100 -0.059 0.000 0.793 112 P CB 0.227 31.829 31.700 -0.162 0.000 1.011 113 V N -1.392 118.434 119.914 -0.146 0.000 2.834 113 V HA 0.377 4.496 4.120 -0.000 0.000 0.301 113 V C -0.791 175.208 176.094 -0.159 0.000 1.066 113 V CA -0.371 61.927 62.300 -0.003 0.000 1.052 113 V CB -0.194 31.613 31.823 -0.026 0.000 1.021 113 V HN 0.342 nan 8.190 nan 0.000 0.480 114 Y N 1.207 121.659 120.300 0.252 0.000 2.361 114 Y HA 0.621 5.170 4.550 -0.000 0.000 0.337 114 Y C 0.182 176.330 175.900 0.413 0.000 0.965 114 Y CA -0.997 57.276 58.100 0.289 0.000 1.091 114 Y CB 1.898 40.505 38.460 0.245 0.000 1.182 114 Y HN 0.739 nan 8.280 nan 0.000 0.450 115 K N 3.950 124.618 120.400 0.445 0.000 2.350 115 K HA 0.457 4.777 4.320 -0.000 0.000 0.279 115 K C -1.266 175.618 176.600 0.474 0.000 1.027 115 K CA 0.004 56.497 56.287 0.343 0.000 0.969 115 K CB 0.146 32.745 32.500 0.166 0.000 0.954 115 K HN 0.541 nan 8.250 nan 0.000 0.474 116 F N 2.151 122.189 119.950 0.147 0.000 2.626 116 F HA 0.650 5.177 4.527 0.001 0.000 0.311 116 F C -1.236 174.533 175.800 -0.050 0.000 1.088 116 F CA -1.338 56.651 58.000 -0.019 0.000 0.949 116 F CB 0.712 39.613 39.000 -0.164 0.000 1.322 116 F HN 0.561 nan 8.300 nan 0.000 0.461 117 C N 1.442 120.686 119.300 -0.094 0.000 2.563 117 C HA 0.860 5.320 4.460 -0.000 0.000 0.314 117 C C -0.941 174.101 174.990 0.085 0.000 1.199 117 C CA -0.498 58.447 59.018 -0.122 0.000 1.564 117 C CB 1.032 28.708 27.740 -0.107 0.000 2.173 117 C HN 1.153 nan 8.230 nan 0.000 0.485 118 Q N 1.576 121.451 119.800 0.126 0.000 2.305 118 Q HA 0.692 5.032 4.340 -0.000 0.000 0.271 118 Q C -0.729 175.221 176.000 -0.083 0.000 1.046 118 Q CA 0.027 55.859 55.803 0.048 0.000 0.798 118 Q CB 2.328 31.200 28.738 0.224 0.000 1.286 118 Q HN 1.009 nan 8.270 nan 0.000 0.435 119 T N 0.112 114.512 114.554 -0.256 0.000 2.863 119 T HA 0.759 5.109 4.350 -0.000 0.000 0.285 119 T C -0.761 173.685 174.700 -0.423 0.000 1.009 119 T CA -0.442 61.541 62.100 -0.196 0.000 0.989 119 T CB 0.702 69.518 68.868 -0.087 0.000 1.004 119 T HN 0.327 nan 8.240 nan 0.000 0.455 120 F N 0.939 120.860 119.950 -0.049 0.000 2.577 120 F HA 0.725 5.252 4.527 -0.000 0.000 0.318 120 F C -0.118 175.596 175.800 -0.144 0.000 1.065 120 F CA -1.443 56.489 58.000 -0.113 0.000 0.929 120 F CB 1.939 40.805 39.000 -0.223 0.000 1.237 120 F HN 0.485 nan 8.300 nan 0.000 0.468 121 I N 3.335 123.938 120.570 0.056 0.000 2.498 121 I HA 0.414 4.584 4.170 -0.000 0.000 0.290 121 I C -1.207 174.867 176.117 -0.071 0.000 1.032 121 I CA -0.643 60.646 61.300 -0.018 0.000 1.073 121 I CB 1.989 39.999 38.000 0.017 0.000 1.251 121 I HN 0.322 nan 8.210 nan 0.000 0.426 122 L N 6.531 127.663 121.223 -0.152 0.000 2.313 122 L HA 0.543 4.883 4.340 -0.000 0.000 0.283 122 L C -0.820 176.143 176.870 0.156 0.000 1.013 122 L CA -0.731 54.030 54.840 -0.132 0.000 0.816 122 L CB 1.980 43.726 42.059 -0.521 0.000 1.236 122 L HN 0.401 nan 8.230 nan 0.000 0.419 123 L N 6.112 127.481 121.223 0.243 0.000 2.307 123 L HA 0.635 4.975 4.340 -0.000 0.000 0.284 123 L C -2.404 174.577 176.870 0.186 0.000 1.023 123 L CA -1.679 53.302 54.840 0.235 0.000 0.810 123 L CB 1.566 43.700 42.059 0.125 0.000 1.231 123 L HN 0.245 nan 8.230 nan 0.000 0.423 124 P HA 0.139 nan 4.420 nan 0.000 0.264 124 P C -0.810 176.357 177.300 -0.221 0.000 1.193 124 P CA 0.119 62.941 63.100 -0.463 0.000 0.763 124 P CB 0.637 32.126 31.700 -0.353 0.000 0.810 130 T N 0.373 114.854 114.554 -0.120 0.000 2.884 130 T HA 0.804 5.154 4.350 -0.000 0.000 0.277 130 T C -0.725 173.823 174.700 -0.252 0.000 0.976 130 T CA -0.568 61.511 62.100 -0.036 0.000 0.956 130 T CB 0.924 69.828 68.868 0.060 0.000 1.113 130 T HN 0.176 nan 8.240 nan 0.000 0.554 131 F N -0.299 119.677 119.950 0.044 0.000 2.563 131 F HA 0.527 5.054 4.527 0.000 0.000 0.316 131 F C -0.298 175.524 175.800 0.037 0.000 1.076 131 F CA -1.004 57.001 58.000 0.008 0.000 0.921 131 F CB 2.162 41.120 39.000 -0.071 0.000 1.209 131 F HN 0.499 nan 8.300 nan 0.000 0.462 132 D N 2.108 122.626 120.400 0.196 0.000 2.192 132 D HA 0.428 5.068 4.640 -0.000 0.000 0.246 132 D C -0.218 176.142 176.300 0.099 0.000 1.042 132 D CA -0.222 53.867 54.000 0.148 0.000 0.847 132 D CB 1.982 42.851 40.800 0.116 0.000 1.186 132 D HN 0.272 nan 8.370 nan 0.000 0.461 133 I N 1.595 122.187 120.570 0.036 0.000 2.517 133 I HA 0.002 4.172 4.170 -0.000 0.000 0.285 133 I C 1.775 177.961 176.117 0.115 0.000 1.106 133 I CA 0.184 61.466 61.300 -0.029 0.000 1.402 133 I CB 0.687 38.519 38.000 -0.280 0.000 1.399 133 I HN 0.433 nan 8.210 nan 0.000 0.535 134 T N 1.419 116.040 114.554 0.112 0.000 3.037 134 T HA 0.188 4.538 4.350 -0.000 0.000 0.252 134 T C 0.674 175.464 174.700 0.150 0.000 1.073 134 T CA 0.078 62.260 62.100 0.137 0.000 1.091 134 T CB 0.107 69.032 68.868 0.094 0.000 0.935 134 T HN 0.541 nan 8.240 nan 0.000 0.488 135 N N 1.315 120.098 118.700 0.139 0.000 2.324 135 N HA 0.418 5.158 4.740 -0.000 0.000 0.285 135 N C -2.354 173.220 175.510 0.107 0.000 1.076 135 N CA -0.373 52.744 53.050 0.113 0.000 0.864 135 N CB 2.562 41.078 38.487 0.050 0.000 1.632 135 N HN 0.211 nan 8.380 nan 0.000 0.478 136 D N 2.394 122.844 120.400 0.083 0.000 2.613 136 D HA 0.404 5.043 4.640 -0.000 0.000 0.230 136 D C -1.338 174.916 176.300 -0.076 0.000 1.365 136 D CA -0.196 53.769 54.000 -0.058 0.000 0.976 136 D CB 0.800 41.770 40.800 0.284 0.000 1.415 136 D HN 0.411 nan 8.370 nan 0.000 0.589 137 I N 4.158 124.606 120.570 -0.203 0.000 2.466 137 I HA 0.467 4.637 4.170 -0.000 0.000 0.289 137 I C -0.161 175.853 176.117 -0.171 0.000 1.026 137 I CA -1.001 60.220 61.300 -0.132 0.000 1.078 137 I CB 2.350 40.289 38.000 -0.101 0.000 1.249 137 I HN 0.337 nan 8.210 nan 0.000 0.429 138 I N 5.686 126.167 120.570 -0.148 0.000 2.562 138 I HA 0.583 4.753 4.170 -0.000 0.000 0.301 138 I C -0.681 175.281 176.117 -0.258 0.000 1.003 138 I CA -0.621 60.547 61.300 -0.221 0.000 1.127 138 I CB 1.465 39.266 38.000 -0.332 0.000 1.304 138 I HN 0.583 nan 8.210 nan 0.000 0.446 139 R N 6.060 126.387 120.500 -0.288 0.000 2.538 139 R HA 0.456 4.796 4.340 -0.000 0.000 0.292 139 R C -2.149 173.983 176.300 -0.280 0.000 1.008 139 R CA -0.439 55.534 56.100 -0.212 0.000 0.896 139 R CB 0.764 31.017 30.300 -0.079 0.000 1.187 139 R HN 0.357 nan 8.270 nan 0.000 0.440 140 F N 4.535 124.552 119.950 0.112 0.000 2.375 140 F HA 0.478 5.004 4.527 -0.000 0.000 0.333 140 F C 0.484 176.357 175.800 0.121 0.000 1.104 140 F CA -0.546 57.552 58.000 0.164 0.000 1.149 140 F CB 0.966 40.069 39.000 0.172 0.000 1.190 140 F HN 0.188 nan 8.300 nan 0.000 0.533 141 I N 2.269 123.017 120.570 0.297 0.000 2.389 141 I HA 0.226 4.396 4.170 -0.000 0.000 0.288 141 I C -0.187 176.021 176.117 0.152 0.000 0.999 141 I CA -0.552 60.842 61.300 0.156 0.000 1.129 141 I CB 1.399 39.447 38.000 0.080 0.000 1.288 141 I HN 0.578 nan 8.210 nan 0.000 0.444 142 S N 4.860 120.623 115.700 0.105 0.000 2.601 142 S HA 0.365 4.835 4.470 -0.000 0.000 0.271 142 S C -0.012 174.599 174.600 0.018 0.000 1.305 142 S CA -0.755 57.491 58.200 0.077 0.000 1.022 142 S CB 1.105 64.345 63.200 0.066 0.000 0.940 142 S HN 0.561 nan 8.310 nan 0.000 0.525 143 N N 0.847 119.550 118.700 0.004 0.000 2.479 143 N HA 0.184 4.924 4.740 -0.000 0.000 0.257 143 N C 0.890 176.324 175.510 -0.127 0.000 1.232 143 N CA 0.138 53.157 53.050 -0.051 0.000 0.920 143 N CB 0.548 39.029 38.487 -0.011 0.000 1.105 143 N HN 0.616 nan 8.380 nan 0.000 0.444 144 S N 0.486 115.995 115.700 -0.318 0.000 2.442 144 S HA 0.013 4.483 4.470 -0.000 0.000 0.236 144 S C -0.087 174.213 174.600 -0.501 0.000 1.007 144 S CA 1.062 58.928 58.200 -0.557 0.000 0.965 144 S CB -0.194 62.401 63.200 -1.009 0.000 0.773 144 S HN 0.381 nan 8.310 nan 0.000 0.504 145 F N 0.000 119.957 119.950 0.012 0.000 2.286 145 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 145 F CA 0.000 58.005 58.000 0.008 0.000 1.383 145 F CB 0.000 39.003 39.000 0.004 0.000 1.145 145 F HN 0.000 nan 8.300 nan 0.000 0.574