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 1ucy_1_N DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR ETWEVQPSVL QVVNLPLVER DATA SEQUENCE PVcKASTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDRL GS 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.160 176.117 0.071 0.000 1.063 16 I CA 0.000 61.343 61.300 0.072 0.000 1.566 16 I CB 0.000 38.023 38.000 0.038 0.000 1.214 17 V N 5.998 125.962 119.914 0.082 0.000 2.546 17 V HA 0.309 4.431 4.120 0.003 0.000 0.284 17 V C 0.986 177.125 176.094 0.076 0.000 1.050 17 V CA -0.065 62.281 62.300 0.076 0.000 0.981 17 V CB 1.126 32.995 31.823 0.077 0.000 0.990 17 V HN 0.875 nan 8.190 nan 0.000 0.474 18 E N 1.455 121.693 120.200 0.062 0.000 2.722 18 E HA -0.189 4.163 4.350 0.003 0.000 0.265 18 E C 0.594 177.230 176.600 0.060 0.000 1.081 18 E CA 0.999 57.433 56.400 0.058 0.000 0.781 18 E CB -1.194 28.545 29.700 0.064 0.000 1.372 18 E HN 0.987 nan 8.360 nan 0.000 0.423 19 G N 0.102 108.933 108.800 0.051 0.000 2.606 19 G HA2 0.553 4.515 3.960 0.003 0.000 0.262 19 G HA3 0.553 4.515 3.960 0.003 0.000 0.262 19 G C 0.111 175.027 174.900 0.026 0.000 1.394 19 G CA 0.205 45.329 45.100 0.040 0.000 1.044 19 G HN 0.156 nan 8.290 nan 0.000 0.553 20 Q N -1.245 118.562 119.800 0.012 0.000 2.501 20 Q HA 0.391 4.733 4.340 0.003 0.000 0.288 20 Q C -1.778 174.219 176.000 -0.006 0.000 1.051 20 Q CA -0.952 54.857 55.803 0.010 0.000 0.788 20 Q CB 1.725 30.473 28.738 0.017 0.000 1.469 20 Q HN 0.292 nan 8.270 nan 0.000 0.416 21 D N 1.192 121.593 120.400 0.002 0.000 2.425 21 D HA 0.317 4.959 4.640 0.003 0.000 0.247 21 D C -0.347 175.959 176.300 0.010 0.000 1.147 21 D CA 0.433 54.431 54.000 -0.003 0.000 0.879 21 D CB 1.161 41.975 40.800 0.023 0.000 1.179 21 D HN 0.640 nan 8.370 nan 0.000 0.456 22 A N 3.100 125.916 122.820 -0.007 0.000 2.332 22 A HA 0.216 4.538 4.320 0.003 0.000 0.258 22 A C 0.476 178.163 177.584 0.171 0.000 1.087 22 A CA -0.402 51.657 52.037 0.038 0.000 0.802 22 A CB 0.452 19.436 19.000 -0.026 0.000 1.042 22 A HN 0.535 nan 8.150 nan 0.000 0.489 23 E N -0.142 120.109 120.200 0.084 0.000 2.343 23 E HA 0.364 4.716 4.350 0.003 0.000 0.269 23 E C 0.131 176.727 176.600 -0.007 0.000 1.047 23 E CA -0.526 55.898 56.400 0.042 0.000 0.874 23 E CB 1.376 31.070 29.700 -0.011 0.000 1.033 23 E HN 0.637 nan 8.360 nan 0.000 0.409 24 V N 1.002 120.803 119.914 -0.188 0.000 2.872 24 V HA 0.314 4.436 4.120 0.003 0.000 0.307 24 V C 1.101 177.135 176.094 -0.101 0.000 1.072 24 V CA 0.537 62.644 62.300 -0.321 0.000 1.148 24 V CB 0.384 32.010 31.823 -0.328 0.000 0.954 24 V HN 0.944 nan 8.190 nan 0.000 0.490 25 G N 2.634 111.415 108.800 -0.031 0.000 2.175 25 G HA2 -0.305 3.657 3.960 0.003 0.000 0.265 25 G HA3 -0.305 3.657 3.960 0.003 0.000 0.265 25 G C 0.450 175.197 174.900 -0.256 0.000 0.979 25 G CA 0.839 45.842 45.100 -0.161 0.000 0.663 25 G HN 1.546 nan 8.290 nan 0.000 0.533 26 L N 0.417 121.507 121.223 -0.222 0.000 2.093 26 L HA 0.434 4.776 4.340 0.003 0.000 0.208 26 L C 1.666 178.201 176.870 -0.559 0.000 1.085 26 L CA 2.604 57.269 54.840 -0.292 0.000 0.755 26 L CB 0.205 42.155 42.059 -0.182 0.000 0.904 26 L HN 0.268 nan 8.230 nan 0.000 0.435 27 S N -0.059 115.260 115.700 -0.635 0.000 2.112 27 S HA 0.360 4.832 4.470 0.003 0.000 0.151 27 S C -1.815 172.121 174.600 -1.107 0.000 1.723 27 S CA -1.075 56.448 58.200 -1.129 0.000 1.263 27 S CB 0.388 63.216 63.200 -0.620 0.000 1.194 27 S HN 0.202 nan 8.310 nan 0.000 0.419 28 P HA -0.074 nan 4.420 nan 0.000 0.222 28 P C 0.746 177.874 177.300 -0.286 0.000 1.142 28 P CA 0.929 63.728 63.100 -0.501 0.000 0.788 28 P CB -0.241 31.264 31.700 -0.326 0.000 0.767 29 W N -0.689 120.622 121.300 0.018 0.000 3.256 29 W HA 0.432 5.094 4.660 0.004 0.000 0.269 29 W C 0.547 177.100 176.519 0.056 0.000 1.310 29 W CA -0.808 56.555 57.345 0.030 0.000 1.673 29 W CB -1.490 27.969 29.460 -0.001 0.000 1.115 29 W HN -0.139 nan 8.180 nan 0.000 0.686 30 Q N 2.045 121.849 119.800 0.007 0.000 2.313 30 Q HA 0.363 4.705 4.340 0.003 0.000 0.266 30 Q C -0.789 175.343 176.000 0.219 0.000 0.989 30 Q CA 0.073 55.947 55.803 0.118 0.000 0.890 30 Q CB 1.055 29.780 28.738 -0.021 0.000 1.200 30 Q HN 0.117 nan 8.270 nan 0.000 0.396 31 V N 5.276 125.352 119.914 0.271 0.000 2.680 31 V HA 0.477 4.599 4.120 0.003 0.000 0.309 31 V C -0.429 175.871 176.094 0.343 0.000 1.052 31 V CA -0.916 61.545 62.300 0.268 0.000 0.908 31 V CB 1.864 33.816 31.823 0.215 0.000 1.001 31 V HN 0.944 nan 8.190 nan 0.000 0.431 32 M N 4.713 124.481 119.600 0.279 0.000 2.268 32 M HA 0.543 5.025 4.480 0.003 0.000 0.344 32 M C -1.665 174.760 176.300 0.208 0.000 1.106 32 M CA -0.567 54.880 55.300 0.244 0.000 1.010 32 M CB 1.169 33.779 32.600 0.016 0.000 1.649 32 M HN 0.455 nan 8.290 nan 0.000 0.443 33 L N 5.578 126.926 121.223 0.209 0.000 2.264 33 L HA 0.500 4.842 4.340 0.003 0.000 0.289 33 L C -1.624 175.365 176.870 0.198 0.000 1.044 33 L CA 0.080 55.023 54.840 0.172 0.000 0.807 33 L CB 0.915 43.045 42.059 0.118 0.000 1.192 33 L HN 0.768 nan 8.230 nan 0.000 0.425 34 F N 4.132 124.087 119.950 0.009 0.000 2.532 34 F HA 0.513 5.041 4.527 0.002 0.000 0.321 34 F C 0.628 176.424 175.800 -0.007 0.000 1.089 34 F CA -0.547 57.447 58.000 -0.011 0.000 0.926 34 F CB 1.783 40.768 39.000 -0.025 0.000 1.168 34 F HN 0.473 nan 8.300 nan 0.000 0.459 35 R N 0.846 121.221 120.500 -0.207 0.000 2.523 35 R HA 0.490 4.832 4.340 0.003 0.000 0.229 35 R C -0.488 175.829 176.300 0.027 0.000 1.265 35 R CA -0.602 55.443 56.100 -0.092 0.000 1.081 35 R CB 0.899 31.094 30.300 -0.174 0.000 1.540 35 R HN 0.645 nan 8.270 nan 0.000 0.560 36 S N 2.529 118.235 115.700 0.010 0.000 2.465 36 S HA 0.152 4.624 4.470 0.003 0.000 0.280 36 S C -1.852 172.735 174.600 -0.023 0.000 1.232 36 S CA -1.032 57.166 58.200 -0.004 0.000 1.066 36 S CB 0.582 63.781 63.200 -0.002 0.000 0.929 36 S HN 0.386 nan 8.310 nan 0.000 0.494 37 P HA 0.224 nan 4.420 nan 0.000 0.276 37 P C -0.957 176.310 177.300 -0.055 0.000 1.252 37 P CA -0.659 62.420 63.100 -0.034 0.000 0.802 37 P CB 0.566 32.241 31.700 -0.042 0.000 1.035 38 Q N 0.653 120.438 119.800 -0.024 0.000 2.288 38 Q HA 0.309 4.650 4.340 0.003 0.000 0.258 38 Q C -0.070 175.774 176.000 -0.260 0.000 0.957 38 Q CA 0.251 56.039 55.803 -0.025 0.000 0.919 38 Q CB 0.530 29.407 28.738 0.231 0.000 1.185 38 Q HN 0.431 nan 8.270 nan 0.000 0.408 39 E N 1.005 120.751 120.200 -0.758 0.000 2.409 39 E HA 0.281 4.632 4.350 0.003 0.000 0.280 39 E C -1.423 174.538 176.600 -1.065 0.000 1.079 39 E CA -1.018 54.951 56.400 -0.719 0.000 0.840 39 E CB 0.541 30.047 29.700 -0.324 0.000 1.309 39 E HN 0.291 nan 8.360 nan 0.000 0.447 40 L N 2.962 123.827 121.223 -0.597 0.000 2.360 40 L HA 0.243 4.584 4.340 0.003 0.000 0.276 40 L C -0.276 176.481 176.870 -0.189 0.000 1.121 40 L CA 0.014 54.662 54.840 -0.320 0.000 0.845 40 L CB 0.534 42.549 42.059 -0.073 0.000 1.143 40 L HN 0.877 nan 8.230 nan 0.000 0.452 41 L N 4.749 125.903 121.223 -0.115 0.000 2.500 41 L HA 0.203 4.544 4.340 0.003 0.000 0.219 41 L C 0.460 177.345 176.870 0.025 0.000 1.057 41 L CA 0.238 55.049 54.840 -0.049 0.000 0.854 41 L CB 0.517 42.546 42.059 -0.049 0.000 1.078 41 L HN 0.652 nan 8.230 nan 0.000 0.480 42 c N -2.136 116.508 118.600 0.073 0.000 3.132 42 c HA 0.527 5.099 4.570 0.003 0.000 0.336 42 c C -0.159 174.042 174.090 0.185 0.000 1.387 42 c CA -0.876 55.520 56.329 0.113 0.000 1.202 42 c CB 0.829 43.373 42.510 0.057 0.000 1.451 42 c HN 0.378 nan 8.230 nan 0.000 0.433 43 G N -0.040 108.880 108.800 0.200 0.000 2.537 43 G HA2 0.969 4.930 3.960 0.003 0.000 0.323 43 G HA3 0.969 4.930 3.960 0.003 0.000 0.323 43 G C -0.759 174.262 174.900 0.201 0.000 1.207 43 G CA 0.399 45.652 45.100 0.255 0.000 0.976 43 G HN 1.757 nan 8.290 nan 0.000 0.487 44 A N -0.606 122.347 122.820 0.221 0.000 2.493 44 A HA 0.905 5.227 4.320 0.003 0.000 0.300 44 A C -0.475 177.243 177.584 0.223 0.000 1.152 44 A CA 0.124 52.280 52.037 0.199 0.000 0.643 44 A CB 1.127 20.238 19.000 0.184 0.000 1.316 44 A HN 2.127 nan 8.150 nan 0.000 0.469 45 S N -0.489 115.342 115.700 0.219 0.000 2.546 45 S HA 0.679 5.151 4.470 0.003 0.000 0.274 45 S C -1.090 173.645 174.600 0.226 0.000 1.121 45 S CA -0.606 57.743 58.200 0.248 0.000 0.887 45 S CB 1.315 64.661 63.200 0.243 0.000 1.094 45 S HN 0.987 nan 8.310 nan 0.000 0.474 46 L N 3.319 124.694 121.223 0.253 0.000 2.315 46 L HA 0.405 4.747 4.340 0.003 0.000 0.283 46 L C 0.635 177.606 176.870 0.169 0.000 1.089 46 L CA -0.436 54.530 54.840 0.210 0.000 0.833 46 L CB 0.697 42.881 42.059 0.209 0.000 1.170 46 L HN 0.923 nan 8.230 nan 0.000 0.442 47 I N 0.800 121.455 120.570 0.143 0.000 4.082 47 I HA 0.263 4.435 4.170 0.003 0.000 0.337 47 I C 0.481 176.641 176.117 0.070 0.000 1.352 47 I CA -0.099 61.250 61.300 0.081 0.000 1.097 47 I CB 0.578 38.621 38.000 0.072 0.000 1.048 47 I HN 0.537 nan 8.210 nan 0.000 0.393 48 S N 0.946 116.713 115.700 0.112 0.000 2.669 48 S HA 0.099 4.571 4.470 0.003 0.000 0.266 48 S C -0.358 174.312 174.600 0.117 0.000 1.149 48 S CA 0.039 58.305 58.200 0.109 0.000 0.842 48 S CB 0.677 63.981 63.200 0.173 0.000 1.160 48 S HN 0.344 nan 8.310 nan 0.000 0.487 49 D N -0.034 120.428 120.400 0.102 0.000 2.349 49 D HA 0.113 4.755 4.640 0.003 0.000 0.224 49 D C 1.041 177.378 176.300 0.062 0.000 1.029 49 D CA 0.177 54.226 54.000 0.081 0.000 0.879 49 D CB -0.078 40.762 40.800 0.066 0.000 0.906 49 D HN 0.522 nan 8.370 nan 0.000 0.528 50 R N -1.582 118.965 120.500 0.079 0.000 2.555 50 R HA 0.173 4.515 4.340 0.003 0.000 0.312 50 R C -0.814 175.399 176.300 -0.145 0.000 0.938 50 R CA -0.373 55.691 56.100 -0.059 0.000 1.112 50 R CB 0.754 30.973 30.300 -0.134 0.000 1.535 50 R HN -0.048 nan 8.270 nan 0.000 0.525 51 W N 0.191 121.511 121.300 0.034 0.000 2.736 51 W HA 0.536 5.197 4.660 0.003 0.000 0.335 51 W C -0.745 175.811 176.519 0.063 0.000 1.059 51 W CA -0.683 56.685 57.345 0.040 0.000 1.226 51 W CB 1.921 31.384 29.460 0.005 0.000 1.416 51 W HN -0.366 nan 8.180 nan 0.000 0.505 52 V N 4.182 124.307 119.914 0.353 0.000 2.604 52 V HA 0.459 4.581 4.120 0.003 0.000 0.305 52 V C -0.961 175.293 176.094 0.266 0.000 1.043 52 V CA -1.070 61.383 62.300 0.256 0.000 0.888 52 V CB 1.717 33.658 31.823 0.197 0.000 0.995 52 V HN 0.351 nan 8.190 nan 0.000 0.429 53 L N 4.129 125.484 121.223 0.221 0.000 2.317 53 L HA 0.881 5.223 4.340 0.003 0.000 0.281 53 L C -0.061 176.920 176.870 0.186 0.000 1.024 53 L CA 0.867 55.831 54.840 0.207 0.000 0.810 53 L CB 1.889 44.057 42.059 0.181 0.000 1.240 53 L HN 0.852 nan 8.230 nan 0.000 0.427 54 T N 2.674 117.330 114.554 0.170 0.000 2.731 54 T HA 0.786 5.138 4.350 0.003 0.000 0.300 54 T C -1.324 173.420 174.700 0.074 0.000 1.283 54 T CA -0.039 62.133 62.100 0.121 0.000 1.005 54 T CB 1.162 70.090 68.868 0.100 0.000 1.420 54 T HN 0.859 nan 8.240 nan 0.000 0.503 55 A N 0.731 123.548 122.820 -0.006 0.000 2.340 55 A HA 0.721 5.043 4.320 0.003 0.000 0.268 55 A C 1.506 178.976 177.584 -0.190 0.000 1.100 55 A CA 0.326 52.316 52.037 -0.078 0.000 0.803 55 A CB 0.180 19.080 19.000 -0.167 0.000 1.043 55 A HN 1.192 nan 8.150 nan 0.000 0.488 56 A N 1.183 123.861 122.820 -0.236 0.000 1.898 56 A HA -0.130 4.191 4.320 0.003 0.000 0.216 56 A C 1.763 179.174 177.584 -0.288 0.000 1.181 56 A CA 1.679 53.480 52.037 -0.394 0.000 0.620 56 A CB -1.055 17.362 19.000 -0.970 0.000 0.819 56 A HN 1.097 nan 8.150 nan 0.000 0.442 57 H N -1.388 117.605 119.070 -0.129 0.000 2.557 57 H HA -0.085 4.472 4.556 0.003 0.000 0.287 57 H C 1.738 177.095 175.328 0.047 0.000 1.043 57 H CA 1.287 57.378 56.048 0.071 0.000 1.226 57 H CB -1.022 28.842 29.762 0.171 0.000 1.361 57 H HN 0.423 nan 8.280 nan 0.000 0.592 58 c N 0.804 119.191 118.600 -0.355 0.000 2.464 58 c HA 0.210 4.782 4.570 0.003 0.000 0.278 58 c C 1.465 175.517 174.090 -0.064 0.000 1.375 58 c CA -0.170 56.042 56.329 -0.195 0.000 1.761 58 c CB -0.657 41.745 42.510 -0.180 0.000 1.944 58 c HN 0.316 nan 8.230 nan 0.000 0.509 59 L N 0.187 121.378 121.223 -0.054 0.000 2.332 59 L HA 0.453 4.795 4.340 0.003 0.000 0.269 59 L C 0.595 177.464 176.870 -0.003 0.000 1.016 59 L CA -0.124 54.707 54.840 -0.016 0.000 0.809 59 L CB 1.177 43.235 42.059 -0.003 0.000 1.280 59 L HN 0.084 nan 8.230 nan 0.000 0.447 60 T N -2.767 111.783 114.554 -0.007 0.000 2.936 60 T HA 0.312 4.664 4.350 0.003 0.000 0.282 60 T C 1.095 175.791 174.700 -0.006 0.000 1.003 60 T CA -0.842 61.252 62.100 -0.009 0.000 1.005 60 T CB 1.485 70.346 68.868 -0.012 0.000 1.097 60 T HN 0.211 nan 8.240 nan 0.000 0.532 61 V N 1.096 121.003 119.914 -0.012 0.000 2.568 61 V HA -0.156 3.966 4.120 0.003 0.000 0.253 61 V C 1.981 178.073 176.094 -0.004 0.000 1.072 61 V CA 1.944 64.238 62.300 -0.010 0.000 1.084 61 V CB -0.816 30.993 31.823 -0.024 0.000 0.676 61 V HN 0.851 nan 8.190 nan 0.000 0.469 62 D N -0.551 119.845 120.400 -0.006 0.000 2.317 62 D HA -0.087 4.555 4.640 0.003 0.000 0.211 62 D C 1.586 177.888 176.300 0.002 0.000 0.966 62 D CA 0.663 54.661 54.000 -0.003 0.000 0.876 62 D CB -0.100 40.696 40.800 -0.007 0.000 0.927 62 D HN 0.451 nan 8.370 nan 0.000 0.519 63 D N 0.369 120.771 120.400 0.002 0.000 2.249 63 D HA 0.055 4.697 4.640 0.003 0.000 0.205 63 D C 0.839 177.150 176.300 0.017 0.000 0.962 63 D CA 0.344 54.347 54.000 0.004 0.000 0.860 63 D CB 0.921 41.719 40.800 -0.004 0.000 0.955 63 D HN 0.220 nan 8.370 nan 0.000 0.505 64 L N 1.035 122.274 121.223 0.026 0.000 2.334 64 L HA 0.468 4.810 4.340 0.003 0.000 0.275 64 L C -0.156 176.752 176.870 0.064 0.000 1.036 64 L CA -0.600 54.269 54.840 0.048 0.000 0.807 64 L CB 2.035 44.122 42.059 0.047 0.000 1.231 64 L HN -0.281 nan 8.230 nan 0.000 0.438 65 L N 2.385 123.671 121.223 0.104 0.000 2.370 65 L HA 0.643 4.985 4.340 0.003 0.000 0.266 65 L C -0.839 176.103 176.870 0.119 0.000 1.002 65 L CA -0.909 53.992 54.840 0.103 0.000 0.818 65 L CB 2.673 44.809 42.059 0.127 0.000 1.325 65 L HN 0.250 nan 8.230 nan 0.000 0.418 66 V N 2.688 122.651 119.914 0.082 0.000 2.448 66 V HA 0.467 4.588 4.120 0.003 0.000 0.295 66 V C -0.338 175.792 176.094 0.060 0.000 1.025 66 V CA -0.560 61.793 62.300 0.089 0.000 0.859 66 V CB 1.869 33.741 31.823 0.081 0.000 0.988 66 V HN 0.672 nan 8.190 nan 0.000 0.431 67 R N 5.618 126.153 120.500 0.059 0.000 2.310 67 R HA 0.629 4.971 4.340 0.003 0.000 0.316 67 R C -1.092 175.239 176.300 0.053 0.000 1.004 67 R CA -0.405 55.700 56.100 0.007 0.000 0.900 67 R CB 1.459 31.700 30.300 -0.100 0.000 1.152 67 R HN 0.569 nan 8.270 nan 0.000 0.513 68 I N 0.374 120.980 120.570 0.060 0.000 2.577 68 I HA 0.399 4.571 4.170 0.003 0.000 0.305 68 I C 1.257 177.417 176.117 0.072 0.000 0.986 68 I CA -0.183 61.172 61.300 0.091 0.000 1.189 68 I CB 1.816 39.873 38.000 0.095 0.000 1.355 68 I HN 0.826 nan 8.210 nan 0.000 0.476 69 G N 2.594 111.455 108.800 0.101 0.000 2.148 69 G HA2 -0.232 3.730 3.960 0.003 0.000 0.254 69 G HA3 -0.232 3.730 3.960 0.003 0.000 0.254 69 G C 0.200 175.139 174.900 0.065 0.000 0.981 69 G CA -0.212 44.944 45.100 0.095 0.000 0.670 69 G HN 0.577 nan 8.290 nan 0.000 0.528 70 K N -1.401 119.070 120.400 0.120 0.000 2.102 70 K HA 0.611 4.933 4.320 0.003 0.000 0.244 70 K C 0.743 177.552 176.600 0.349 0.000 1.021 70 K CA -0.156 56.212 56.287 0.135 0.000 0.913 70 K CB 1.039 33.556 32.500 0.028 0.000 1.062 70 K HN 0.310 nan 8.250 nan 0.000 0.485 71 H N -0.882 118.307 119.070 0.197 0.000 1.785 71 H HA 0.115 4.673 4.556 0.003 0.000 0.156 71 H C -0.123 175.425 175.328 0.367 0.000 1.015 71 H CA 0.161 56.372 56.048 0.272 0.000 1.056 71 H CB 0.308 30.125 29.762 0.092 0.000 0.903 71 H HN 0.454 nan 8.280 nan 0.000 0.313 72 S N 1.053 116.852 115.700 0.165 0.000 2.549 72 S HA 0.119 4.591 4.470 0.003 0.000 0.279 72 S C 1.423 175.953 174.600 -0.116 0.000 1.321 72 S CA -0.209 58.023 58.200 0.053 0.000 1.054 72 S CB 0.761 63.973 63.200 0.022 0.000 0.899 72 S HN 0.510 nan 8.310 nan 0.000 0.497 73 R N 2.452 122.851 120.500 -0.168 0.000 2.073 73 R HA -0.055 4.287 4.340 0.003 0.000 0.229 73 R C 1.993 178.120 176.300 -0.287 0.000 1.120 73 R CA 1.853 57.620 56.100 -0.556 0.000 0.967 73 R CB -0.780 29.410 30.300 -0.182 0.000 0.862 73 R HN 0.694 nan 8.270 nan 0.000 0.436 74 T N 0.077 114.562 114.554 -0.115 0.000 3.081 74 T HA 0.105 4.457 4.350 0.003 0.000 0.255 74 T C -0.157 174.522 174.700 -0.035 0.000 1.113 74 T CA 0.017 62.088 62.100 -0.048 0.000 1.082 74 T CB 0.140 69.004 68.868 -0.007 0.000 0.939 74 T HN 0.292 nan 8.240 nan 0.000 0.506 75 R N -0.365 120.103 120.500 -0.053 0.000 2.795 75 R HA 0.518 4.860 4.340 0.003 0.000 0.275 75 R C -1.035 175.250 176.300 -0.025 0.000 0.981 75 R CA -0.986 55.102 56.100 -0.022 0.000 0.917 75 R CB 0.882 31.179 30.300 -0.005 0.000 1.202 75 R HN 0.068 nan 8.270 nan 0.000 0.469 76 Y N 1.289 121.516 120.300 -0.121 0.000 2.262 76 Y HA 0.086 4.637 4.550 0.002 0.000 0.402 76 Y C 1.203 177.041 175.900 -0.104 0.000 1.320 76 Y CA 0.411 58.431 58.100 -0.134 0.000 1.895 76 Y CB 0.501 38.888 38.460 -0.123 0.000 1.662 76 Y HN 0.753 nan 8.280 nan 0.000 0.671 77 R N -1.130 118.808 120.500 -0.938 0.000 2.517 77 R HA 0.033 4.375 4.340 0.003 0.000 0.076 77 R C 1.727 177.832 176.300 -0.324 0.000 0.836 77 R CA -0.070 55.636 56.100 -0.657 0.000 2.702 77 R CB -0.097 30.092 30.300 -0.185 0.000 1.407 77 R HN 0.421 nan 8.270 nan 0.000 0.512 78 K N 1.017 121.253 120.400 -0.273 0.000 2.148 78 K HA -0.024 4.298 4.320 0.003 0.000 0.204 78 K C 1.731 178.192 176.600 -0.232 0.000 1.050 78 K CA 2.070 58.235 56.287 -0.202 0.000 0.942 78 K CB 0.333 32.722 32.500 -0.185 0.000 0.724 78 K HN 0.325 nan 8.250 nan 0.000 0.446 79 V N -1.736 117.988 119.914 -0.317 0.000 3.371 79 V HA 0.150 4.272 4.120 0.003 0.000 0.246 79 V C 0.693 176.655 176.094 -0.220 0.000 1.303 79 V CA -0.242 61.854 62.300 -0.341 0.000 1.156 79 V CB -0.140 31.278 31.823 -0.674 0.000 0.929 79 V HN 0.214 nan 8.190 nan 0.000 0.459 80 E N 1.931 121.983 120.200 -0.248 0.000 2.373 80 E HA 0.379 4.731 4.350 0.003 0.000 0.263 80 E C -0.399 176.151 176.600 -0.083 0.000 1.073 80 E CA -0.699 55.609 56.400 -0.155 0.000 0.894 80 E CB 0.981 30.570 29.700 -0.185 0.000 1.008 80 E HN 0.228 nan 8.360 nan 0.000 0.420 81 K N 3.395 123.785 120.400 -0.016 0.000 2.426 81 K HA 0.371 4.693 4.320 0.003 0.000 0.254 81 K C -1.198 175.420 176.600 0.030 0.000 0.936 81 K CA -0.750 55.549 56.287 0.020 0.000 0.801 81 K CB 1.119 33.637 32.500 0.031 0.000 1.139 81 K HN 0.671 nan 8.250 nan 0.000 0.424 82 I N 1.319 121.915 120.570 0.042 0.000 2.577 82 I HA 0.352 4.524 4.170 0.003 0.000 0.305 82 I C 0.396 176.525 176.117 0.020 0.000 0.986 82 I CA -0.542 60.772 61.300 0.023 0.000 1.189 82 I CB 1.928 39.934 38.000 0.011 0.000 1.355 82 I HN 0.523 nan 8.210 nan 0.000 0.476 83 S N 4.935 120.646 115.700 0.019 0.000 2.596 83 S HA 0.707 5.179 4.470 0.003 0.000 0.270 83 S C -1.073 173.537 174.600 0.017 0.000 1.155 83 S CA -0.743 57.467 58.200 0.016 0.000 0.827 83 S CB 1.671 64.883 63.200 0.021 0.000 1.130 83 S HN 0.520 nan 8.310 nan 0.000 0.467 84 M N 2.111 121.715 119.600 0.007 0.000 2.777 84 M HA 0.592 5.074 4.480 0.003 0.000 0.307 84 M C -1.097 175.200 176.300 -0.004 0.000 1.228 84 M CA -0.761 54.542 55.300 0.006 0.000 0.871 84 M CB 1.648 34.247 32.600 -0.001 0.000 1.721 84 M HN 0.542 nan 8.290 nan 0.000 0.487 85 L N -0.403 120.817 121.223 -0.005 0.000 2.365 85 L HA 0.425 4.767 4.340 0.003 0.000 0.267 85 L C 0.193 177.040 176.870 -0.038 0.000 1.033 85 L CA -0.399 54.429 54.840 -0.020 0.000 0.802 85 L CB 0.970 43.029 42.059 -0.001 0.000 1.267 85 L HN 0.703 nan 8.230 nan 0.000 0.457 86 D N -0.826 119.537 120.400 -0.062 0.000 2.995 86 D HA 0.161 4.803 4.640 0.003 0.000 0.289 86 D C -0.128 176.134 176.300 -0.063 0.000 1.116 86 D CA 0.848 54.807 54.000 -0.067 0.000 0.994 86 D CB 0.774 41.512 40.800 -0.103 0.000 1.209 86 D HN 0.393 nan 8.370 nan 0.000 0.458 87 K N -0.329 120.032 120.400 -0.065 0.000 2.466 87 K HA 0.589 4.911 4.320 0.003 0.000 0.260 87 K C -0.998 175.546 176.600 -0.094 0.000 1.011 87 K CA -0.819 55.395 56.287 -0.121 0.000 0.871 87 K CB 2.805 35.206 32.500 -0.166 0.000 1.404 87 K HN -0.046 nan 8.250 nan 0.000 0.450 88 I N 1.864 122.284 120.570 -0.250 0.000 2.499 88 I HA 0.313 4.485 4.170 0.003 0.000 0.288 88 I C -1.539 174.451 176.117 -0.212 0.000 1.048 88 I CA -0.829 60.430 61.300 -0.067 0.000 1.062 88 I CB 1.361 39.356 38.000 -0.009 0.000 1.238 88 I HN 0.492 nan 8.210 nan 0.000 0.426 89 Y N 6.438 126.883 120.300 0.241 0.000 2.376 89 Y HA 0.537 5.089 4.550 0.003 0.000 0.326 89 Y C -0.100 176.042 175.900 0.404 0.000 0.970 89 Y CA -0.581 57.697 58.100 0.297 0.000 1.248 89 Y CB 1.190 39.809 38.460 0.265 0.000 1.117 89 Y HN 0.311 nan 8.280 nan 0.000 0.476 90 I N 3.245 124.059 120.570 0.407 0.000 2.392 90 I HA 0.173 4.345 4.170 0.003 0.000 0.295 90 I C 0.454 176.721 176.117 0.250 0.000 0.985 90 I CA -0.964 60.502 61.300 0.276 0.000 1.221 90 I CB 0.891 38.980 38.000 0.148 0.000 1.366 90 I HN 0.598 nan 8.210 nan 0.000 0.467 91 H N 8.452 127.395 119.070 -0.212 0.000 3.064 91 H HA 0.009 4.567 4.556 0.003 0.000 0.329 91 H C -1.611 173.650 175.328 -0.111 0.000 1.020 91 H CA -0.806 54.879 56.048 -0.604 0.000 1.402 91 H CB 1.277 30.467 29.762 -0.953 0.000 1.379 91 H HN 0.390 nan 8.280 nan 0.000 0.594 92 P HA -0.111 nan 4.420 nan 0.000 0.218 92 P C 0.919 178.335 177.300 0.193 0.000 1.149 92 P CA 1.025 64.167 63.100 0.070 0.000 0.817 92 P CB 0.398 32.102 31.700 0.007 0.000 0.785 93 R N -1.354 119.388 120.500 0.404 0.000 2.426 93 R HA 0.136 4.478 4.340 0.003 0.000 0.263 93 R C 0.234 176.603 176.300 0.115 0.000 0.961 93 R CA -0.751 55.478 56.100 0.216 0.000 1.086 93 R CB -1.543 28.858 30.300 0.168 0.000 1.186 93 R HN 0.176 nan 8.270 nan 0.000 0.537 94 Y N 0.706 121.037 120.300 0.052 0.000 2.526 94 Y HA 0.184 4.736 4.550 0.003 0.000 0.330 94 Y C -0.443 175.465 175.900 0.013 0.000 1.156 94 Y CA -0.703 57.395 58.100 -0.003 0.000 1.419 94 Y CB 0.268 38.765 38.460 0.062 0.000 1.250 94 Y HN -0.057 nan 8.280 nan 0.000 0.540 95 N N 8.051 126.518 118.700 -0.389 0.000 2.476 95 N HA 0.111 4.853 4.740 0.003 0.000 0.257 95 N C -0.459 174.649 175.510 -0.670 0.000 0.970 95 N CA -0.687 52.016 53.050 -0.579 0.000 0.938 95 N CB 0.364 38.637 38.487 -0.357 0.000 1.144 95 N HN 0.900 nan 8.380 nan 0.000 0.500 96 W N 4.112 124.978 121.300 -0.723 0.000 3.213 96 W HA 0.273 4.935 4.660 0.003 0.000 0.430 96 W C 0.809 177.170 176.519 -0.263 0.000 0.975 96 W CA -0.492 56.600 57.345 -0.422 0.000 2.015 96 W CB -0.727 28.549 29.460 -0.307 0.000 1.047 96 W HN 0.651 nan 8.180 nan 0.000 0.797 97 E N 3.104 123.031 120.200 -0.455 0.000 2.549 97 E HA -0.386 3.966 4.350 0.003 0.000 0.249 97 E C 0.958 177.362 176.600 -0.327 0.000 1.084 97 E CA 3.301 59.502 56.400 -0.332 0.000 1.243 97 E CB -0.258 29.274 29.700 -0.280 0.000 1.105 97 E HN 0.459 nan 8.360 nan 0.000 0.477 98 N N -1.689 116.811 118.700 -0.334 0.000 2.110 98 N HA 0.040 4.781 4.740 0.003 0.000 0.230 98 N C 0.056 175.335 175.510 -0.386 0.000 1.353 98 N CA 0.146 52.968 53.050 -0.381 0.000 0.807 98 N CB 0.494 38.827 38.487 -0.256 0.000 1.244 98 N HN 0.213 nan 8.380 nan 0.000 0.504 99 L N 0.421 121.472 121.223 -0.288 0.000 4.089 99 L HA -0.193 4.149 4.340 0.003 0.000 0.408 99 L C -0.550 176.359 176.870 0.065 0.000 1.184 99 L CA 0.738 55.521 54.840 -0.096 0.000 0.947 99 L CB -2.070 39.845 42.059 -0.241 0.000 2.066 99 L HN 0.405 nan 8.230 nan 0.000 0.851 100 D N 0.691 121.086 120.400 -0.008 0.000 2.399 100 D HA 0.207 4.849 4.640 0.003 0.000 0.241 100 D C 1.007 177.348 176.300 0.067 0.000 1.133 100 D CA 0.324 54.336 54.000 0.020 0.000 0.890 100 D CB 0.463 41.233 40.800 -0.051 0.000 1.201 100 D HN 0.208 nan 8.370 nan 0.000 0.432 101 R N 1.175 121.663 120.500 -0.021 0.000 3.251 101 R HA -0.234 4.108 4.340 0.003 0.000 0.249 101 R C -0.754 175.535 176.300 -0.018 0.000 0.949 101 R CA 0.601 56.603 56.100 -0.163 0.000 0.645 101 R CB -1.443 28.544 30.300 -0.522 0.000 1.065 101 R HN 0.384 nan 8.270 nan 0.000 0.452 102 D N 1.271 121.719 120.400 0.080 0.000 2.551 102 D HA 0.334 4.976 4.640 0.003 0.000 0.223 102 D C -0.232 176.051 176.300 -0.028 0.000 1.144 102 D CA -0.018 54.011 54.000 0.049 0.000 1.025 102 D CB 0.212 41.161 40.800 0.249 0.000 1.085 102 D HN 0.398 nan 8.370 nan 0.000 0.506 103 I N 1.016 121.507 120.570 -0.133 0.000 2.827 103 I HA 0.690 4.862 4.170 0.003 0.000 0.298 103 I C -1.865 174.251 176.117 -0.001 0.000 1.235 103 I CA -0.689 60.597 61.300 -0.024 0.000 1.021 103 I CB 1.806 39.832 38.000 0.044 0.000 1.259 103 I HN 0.277 nan 8.210 nan 0.000 0.427 104 A N 7.039 129.953 122.820 0.156 0.000 2.549 104 A HA 0.785 5.106 4.320 0.003 0.000 0.297 104 A C -2.094 175.713 177.584 0.372 0.000 1.061 104 A CA -0.516 51.688 52.037 0.279 0.000 0.690 104 A CB 1.801 20.886 19.000 0.141 0.000 1.287 104 A HN 0.644 nan 8.150 nan 0.000 0.402 105 L N 1.682 123.194 121.223 0.481 0.000 2.322 105 L HA 0.520 4.862 4.340 0.003 0.000 0.281 105 L C -1.341 175.856 176.870 0.545 0.000 1.014 105 L CA -0.861 54.242 54.840 0.437 0.000 0.815 105 L CB 1.703 43.892 42.059 0.217 0.000 1.247 105 L HN 0.558 nan 8.230 nan 0.000 0.421 106 L N 4.187 125.700 121.223 0.482 0.000 2.298 106 L HA 0.369 4.711 4.340 0.003 0.000 0.284 106 L C -0.148 176.871 176.870 0.247 0.000 1.013 106 L CA -0.543 54.503 54.840 0.343 0.000 0.824 106 L CB 1.190 43.378 42.059 0.216 0.000 1.221 106 L HN 0.313 nan 8.230 nan 0.000 0.418 107 K N 4.089 124.492 120.400 0.005 0.000 2.267 107 K HA 0.459 4.781 4.320 0.003 0.000 0.282 107 K C -0.594 175.821 176.600 -0.308 0.000 1.078 107 K CA -0.067 55.858 56.287 -0.603 0.000 0.903 107 K CB 0.155 32.228 32.500 -0.713 0.000 1.111 107 K HN 0.494 nan 8.250 nan 0.000 0.475 108 L N 4.221 125.277 121.223 -0.279 0.000 2.473 108 L HA 0.114 4.456 4.340 0.003 0.000 0.268 108 L C 1.783 178.563 176.870 -0.150 0.000 1.215 108 L CA -0.063 54.692 54.840 -0.140 0.000 0.823 108 L CB 0.522 42.530 42.059 -0.085 0.000 1.099 108 L HN 0.775 nan 8.230 nan 0.000 0.483 109 K N 1.505 121.854 120.400 -0.086 0.000 1.991 109 K HA -0.118 4.204 4.320 0.003 0.000 0.212 109 K C 0.285 176.842 176.600 -0.072 0.000 1.049 109 K CA 1.433 57.677 56.287 -0.071 0.000 0.932 109 K CB 0.206 32.682 32.500 -0.041 0.000 0.717 109 K HN 0.644 nan 8.250 nan 0.000 0.441 110 R N 0.210 120.677 120.500 -0.055 0.000 2.744 110 R HA 0.414 4.755 4.340 0.003 0.000 0.279 110 R C -2.905 173.373 176.300 -0.036 0.000 0.977 110 R CA -2.245 53.830 56.100 -0.043 0.000 0.906 110 R CB 1.041 31.326 30.300 -0.024 0.000 1.197 110 R HN -0.168 nan 8.270 nan 0.000 0.463 111 P HA -0.094 nan 4.420 nan 0.000 0.259 111 P C -0.518 176.787 177.300 0.008 0.000 1.163 111 P CA 0.266 63.361 63.100 -0.010 0.000 0.760 111 P CB 0.339 32.041 31.700 0.002 0.000 0.762 112 I N 2.190 122.773 120.570 0.021 0.000 2.662 112 I HA 0.104 4.276 4.170 0.003 0.000 0.291 112 I C 0.681 176.826 176.117 0.047 0.000 1.046 112 I CA -0.313 61.008 61.300 0.035 0.000 1.361 112 I CB 0.725 38.754 38.000 0.048 0.000 1.429 112 I HN 0.287 nan 8.210 nan 0.000 0.558 113 E N 6.544 126.773 120.200 0.048 0.000 2.089 113 E HA 0.232 4.583 4.350 0.003 0.000 0.284 113 E C -1.120 175.523 176.600 0.072 0.000 1.023 113 E CA -0.847 55.585 56.400 0.054 0.000 0.819 113 E CB 0.646 30.372 29.700 0.043 0.000 1.076 113 E HN 0.376 nan 8.360 nan 0.000 0.396 114 L N 3.166 124.443 121.223 0.090 0.000 2.476 114 L HA 0.226 4.568 4.340 0.003 0.000 0.264 114 L C 0.851 177.776 176.870 0.092 0.000 1.224 114 L CA 0.404 55.319 54.840 0.125 0.000 0.821 114 L CB 0.587 42.763 42.059 0.195 0.000 1.101 114 L HN 0.826 nan 8.230 nan 0.000 0.488 115 S N -0.758 114.990 115.700 0.080 0.000 3.047 115 S HA 0.284 4.756 4.470 0.003 0.000 0.308 115 S C 0.351 174.918 174.600 -0.055 0.000 1.245 115 S CA -0.424 57.792 58.200 0.027 0.000 1.109 115 S CB 0.219 63.460 63.200 0.069 0.000 1.417 115 S HN 0.370 nan 8.310 nan 0.000 0.555 116 D N 0.152 120.480 120.400 -0.119 0.000 2.178 116 D HA 0.139 4.781 4.640 0.003 0.000 0.202 116 D C 0.786 176.723 176.300 -0.605 0.000 0.974 116 D CA 1.548 55.303 54.000 -0.409 0.000 0.841 116 D CB -0.247 40.194 40.800 -0.599 0.000 0.953 116 D HN 0.555 nan 8.370 nan 0.000 0.478 117 Y N -0.782 119.480 120.300 -0.064 0.000 2.481 117 Y HA 0.398 4.950 4.550 0.004 0.000 0.247 117 Y C 0.290 176.161 175.900 -0.048 0.000 1.151 117 Y CA -0.222 57.832 58.100 -0.078 0.000 1.238 117 Y CB 0.798 39.215 38.460 -0.072 0.000 1.179 117 Y HN -0.201 nan 8.280 nan 0.000 0.524 118 I N 0.407 121.036 120.570 0.098 0.000 2.468 118 I HA 0.359 4.531 4.170 0.003 0.000 0.285 118 I C -1.281 174.949 176.117 0.189 0.000 1.039 118 I CA -0.583 60.789 61.300 0.120 0.000 1.074 118 I CB 1.688 39.761 38.000 0.122 0.000 1.228 118 I HN 0.021 nan 8.210 nan 0.000 0.436 119 H N 7.248 126.356 119.070 0.064 0.000 3.112 119 H HA 0.394 4.952 4.556 0.003 0.000 0.347 119 H C -2.989 172.492 175.328 0.255 0.000 1.188 119 H CA -1.004 55.117 56.048 0.120 0.000 1.240 119 H CB 2.975 32.786 29.762 0.082 0.000 1.920 119 H HN 0.192 nan 8.280 nan 0.000 0.535 120 P HA 0.134 nan 4.420 nan 0.000 0.274 120 P C -0.499 176.800 177.300 -0.002 0.000 1.231 120 P CA -0.257 62.825 63.100 -0.030 0.000 0.790 120 P CB 1.791 33.421 31.700 -0.117 0.000 0.951 121 V N 2.727 122.606 119.914 -0.059 0.000 3.109 121 V HA 0.313 4.435 4.120 0.003 0.000 0.317 121 V C -0.085 175.810 176.094 -0.331 0.000 1.074 121 V CA -0.441 61.570 62.300 -0.482 0.000 1.033 121 V CB 1.496 32.698 31.823 -1.035 0.000 1.111 121 V HN 0.700 nan 8.190 nan 0.000 0.458 122 C N 3.785 122.826 119.300 -0.431 0.000 2.351 122 C HA 0.560 5.022 4.460 0.003 0.000 0.359 122 C C 0.064 174.964 174.990 -0.151 0.000 1.193 122 C CA -0.855 57.941 59.018 -0.370 0.000 2.270 122 C CB 0.537 27.790 27.740 -0.812 0.000 2.369 122 C HN 0.728 nan 8.230 nan 0.000 0.553 123 L N 3.707 124.939 121.223 0.016 0.000 2.334 123 L HA 0.465 4.807 4.340 0.003 0.000 0.275 123 L C -1.859 175.229 176.870 0.363 0.000 1.036 123 L CA -1.301 53.638 54.840 0.165 0.000 0.807 123 L CB 1.500 43.629 42.059 0.116 0.000 1.231 123 L HN 0.454 nan 8.230 nan 0.000 0.438 124 P HA 0.172 nan 4.420 nan 0.000 0.276 124 P C -1.701 175.721 177.300 0.202 0.000 1.252 124 P CA -0.382 62.849 63.100 0.218 0.000 0.802 124 P CB 1.193 32.925 31.700 0.053 0.000 1.035 125 D N -0.069 120.331 120.400 -0.000 0.000 2.493 125 D HA 0.179 4.821 4.640 0.003 0.000 0.239 125 D C 0.809 176.979 176.300 -0.217 0.000 1.049 125 D CA -0.733 53.309 54.000 0.071 0.000 1.008 125 D CB 1.300 42.135 40.800 0.057 0.000 1.398 125 D HN 0.051 nan 8.370 nan 0.000 0.513 126 K N -0.380 120.001 120.400 -0.031 0.000 2.097 126 K HA -0.217 4.105 4.320 0.003 0.000 0.214 126 K C 1.851 178.286 176.600 -0.275 0.000 1.052 126 K CA 1.880 58.071 56.287 -0.160 0.000 0.932 126 K CB -0.197 32.346 32.500 0.072 0.000 0.716 126 K HN 0.440 nan 8.250 nan 0.000 0.455 127 Q N -0.031 119.660 119.800 -0.181 0.000 2.049 127 Q HA -0.019 4.323 4.340 0.003 0.000 0.198 127 Q C 0.490 176.345 176.000 -0.241 0.000 0.971 127 Q CA 0.779 56.481 55.803 -0.168 0.000 0.833 127 Q CB -0.798 27.877 28.738 -0.104 0.000 0.896 127 Q HN 0.252 nan 8.270 nan 0.000 0.434 128 T N 2.303 116.667 114.554 -0.316 0.000 2.792 128 T HA 0.158 4.510 4.350 0.003 0.000 0.286 128 T C 0.825 175.273 174.700 -0.421 0.000 0.970 128 T CA 0.255 62.098 62.100 -0.428 0.000 1.187 128 T CB 0.363 68.816 68.868 -0.692 0.000 0.915 128 T HN 0.201 nan 8.240 nan 0.000 0.529 129 L N 2.085 123.251 121.223 -0.094 0.000 1.975 129 L HA -0.142 4.200 4.340 0.003 0.000 0.492 129 L C 0.712 177.527 176.870 -0.092 0.000 0.724 129 L CA 0.876 55.727 54.840 0.019 0.000 3.076 129 L CB -1.021 40.971 42.059 -0.112 0.000 0.784 129 L HN 0.650 nan 8.230 nan 0.000 0.730 130 L N 2.725 123.688 121.223 -0.434 0.000 2.505 130 L HA 0.124 4.466 4.340 0.003 0.000 0.275 130 L C -0.240 176.098 176.870 -0.887 0.000 1.264 130 L CA 0.388 54.892 54.840 -0.560 0.000 1.148 130 L CB -0.651 41.127 42.059 -0.468 0.000 1.377 130 L HN 0.202 nan 8.230 nan 0.000 0.442 131 H N 1.540 120.334 119.070 -0.460 0.000 2.856 131 H HA 0.355 4.913 4.556 0.003 0.000 0.355 131 H C -0.096 174.838 175.328 -0.657 0.000 1.079 131 H CA -0.996 54.611 56.048 -0.734 0.000 1.240 131 H CB 1.838 30.820 29.762 -1.300 0.000 1.701 131 H HN 0.473 nan 8.280 nan 0.000 0.527 132 A N 1.364 123.998 122.820 -0.309 0.000 2.584 132 A HA 0.341 4.662 4.320 0.003 0.000 0.239 132 A C 1.493 178.965 177.584 -0.187 0.000 1.043 132 A CA 1.445 53.346 52.037 -0.227 0.000 0.756 132 A CB -0.538 18.356 19.000 -0.176 0.000 0.963 132 A HN 1.187 nan 8.150 nan 0.000 0.511 133 G N 1.457 110.209 108.800 -0.080 0.000 2.317 133 G HA2 -0.200 3.762 3.960 0.003 0.000 0.227 133 G HA3 -0.200 3.762 3.960 0.003 0.000 0.227 133 G C 0.135 175.157 174.900 0.203 0.000 1.042 133 G CA 0.139 45.262 45.100 0.038 0.000 0.623 133 G HN 0.746 nan 8.290 nan 0.000 0.509 134 F N 2.410 122.334 119.950 -0.043 0.000 2.506 134 F HA 0.530 5.059 4.527 0.003 0.000 0.351 134 F C 1.176 176.950 175.800 -0.043 0.000 1.136 134 F CA -0.461 57.515 58.000 -0.040 0.000 1.298 134 F CB 0.722 39.693 39.000 -0.047 0.000 1.145 134 F HN 0.046 nan 8.300 nan 0.000 0.593 135 K N 1.164 121.638 120.400 0.122 0.000 2.156 135 K HA 0.693 5.014 4.320 0.003 0.000 0.254 135 K C 0.251 176.854 176.600 0.005 0.000 0.950 135 K CA -0.721 55.600 56.287 0.057 0.000 0.849 135 K CB 1.955 34.465 32.500 0.017 0.000 1.100 135 K HN 0.784 nan 8.250 nan 0.000 0.434 136 G N 0.825 109.573 108.800 -0.087 0.000 2.788 136 G HA2 0.564 4.526 3.960 0.003 0.000 0.293 136 G HA3 0.564 4.526 3.960 0.003 0.000 0.293 136 G C -1.370 173.136 174.900 -0.656 0.000 1.305 136 G CA -0.673 44.106 45.100 -0.534 0.000 1.005 136 G HN 0.584 nan 8.290 nan 0.000 0.496 137 R N -1.135 118.949 120.500 -0.695 0.000 2.750 137 R HA 0.711 5.053 4.340 0.003 0.000 0.281 137 R C -1.918 174.144 176.300 -0.398 0.000 0.972 137 R CA -0.540 55.339 56.100 -0.368 0.000 0.912 137 R CB 2.314 32.566 30.300 -0.079 0.000 1.187 137 R HN 0.357 nan 8.270 nan 0.000 0.464 138 V N 2.646 122.454 119.914 -0.177 0.000 2.638 138 V HA 0.477 4.599 4.120 0.003 0.000 0.306 138 V C -0.472 175.610 176.094 -0.019 0.000 1.052 138 V CA -0.643 61.640 62.300 -0.028 0.000 0.885 138 V CB 2.022 33.931 31.823 0.142 0.000 0.999 138 V HN 1.033 nan 8.190 nan 0.000 0.424 139 T N 0.604 115.137 114.554 -0.034 0.000 2.916 139 T HA 0.990 5.341 4.350 0.003 0.000 0.292 139 T C -0.096 174.506 174.700 -0.165 0.000 1.055 139 T CA -0.401 61.621 62.100 -0.130 0.000 1.009 139 T CB 2.240 70.993 68.868 -0.192 0.000 1.118 139 T HN 1.481 nan 8.240 nan 0.000 0.497 140 G N -0.462 108.145 108.800 -0.322 0.000 2.338 140 G HA2 0.377 4.339 3.960 0.003 0.000 0.295 140 G HA3 0.377 4.339 3.960 0.003 0.000 0.295 140 G C -1.120 173.550 174.900 -0.384 0.000 1.461 140 G CA -0.855 44.050 45.100 -0.325 0.000 0.817 140 G HN 0.666 nan 8.290 nan 0.000 0.556 141 W N 1.005 122.340 121.300 0.059 0.000 3.239 141 W HA 0.345 5.007 4.660 0.002 0.000 0.348 141 W C 1.265 177.817 176.519 0.056 0.000 1.183 141 W CA -0.061 57.311 57.345 0.046 0.000 1.819 141 W CB 0.625 30.114 29.460 0.047 0.000 1.091 141 W HN 0.836 nan 8.180 nan 0.000 0.629 142 G N 1.385 110.313 108.800 0.213 0.000 2.712 142 G HA2 -0.055 3.906 3.960 0.003 0.000 0.258 142 G HA3 -0.055 3.906 3.960 0.003 0.000 0.258 142 G C 0.195 175.180 174.900 0.141 0.000 1.241 142 G CA -0.432 44.771 45.100 0.172 0.000 0.923 142 G HN 0.129 nan 8.290 nan 0.000 0.548 143 N N -1.110 117.667 118.700 0.128 0.000 2.416 143 N HA 0.078 4.820 4.740 0.003 0.000 0.246 143 N C 1.157 176.726 175.510 0.099 0.000 1.260 143 N CA -0.141 52.976 53.050 0.111 0.000 0.897 143 N CB 0.902 39.458 38.487 0.115 0.000 1.110 143 N HN 0.410 nan 8.380 nan 0.000 0.439 144 R N 0.722 121.273 120.500 0.086 0.000 2.317 144 R HA 0.150 4.491 4.340 0.003 0.000 0.208 144 R C 0.421 176.766 176.300 0.074 0.000 0.914 144 R CA 0.300 56.444 56.100 0.074 0.000 1.060 144 R CB 0.261 30.599 30.300 0.063 0.000 1.015 144 R HN 0.503 nan 8.270 nan 0.000 0.498 145 R N 0.548 121.100 120.500 0.086 0.000 2.712 145 R HA 0.113 4.455 4.340 0.003 0.000 0.272 145 R C -1.540 174.831 176.300 0.119 0.000 1.032 145 R CA -0.598 55.555 56.100 0.089 0.000 0.874 145 R CB 1.322 31.670 30.300 0.079 0.000 1.256 145 R HN -0.009 nan 8.270 nan 0.000 0.468 146 E N 1.394 121.672 120.200 0.130 0.000 2.299 146 E HA 0.058 4.410 4.350 0.003 0.000 0.272 146 E C -0.231 176.538 176.600 0.282 0.000 1.043 146 E CA 0.237 56.760 56.400 0.206 0.000 0.895 146 E CB 0.940 30.722 29.700 0.137 0.000 1.011 146 E HN 0.506 nan 8.360 nan 0.000 0.432 147 T N 0.700 115.454 114.554 0.332 0.000 4.098 147 T HA 0.173 4.524 4.350 0.003 0.000 0.291 147 T C -0.295 174.477 174.700 0.120 0.000 1.440 147 T CA -0.625 61.587 62.100 0.187 0.000 1.164 147 T CB -0.351 68.560 68.868 0.071 0.000 1.313 147 T HN 0.498 nan 8.240 nan 0.000 0.951 148 W N 0.826 122.141 121.300 0.025 0.000 2.407 148 W HA 0.403 5.065 4.660 0.003 0.000 0.370 148 W C 1.084 177.614 176.519 0.019 0.000 0.928 148 W CA -1.190 56.168 57.345 0.022 0.000 2.005 148 W CB 0.028 29.501 29.460 0.023 0.000 1.171 148 W HN 0.695 nan 8.180 nan 0.000 0.572 149 E N -0.595 119.627 120.200 0.037 0.000 3.405 149 E HA -0.343 4.009 4.350 0.003 0.000 0.273 149 E C 0.869 177.496 176.600 0.046 0.000 0.780 149 E CA 1.711 58.134 56.400 0.039 0.000 0.860 149 E CB -0.684 29.036 29.700 0.033 0.000 1.442 149 E HN 0.212 nan 8.360 nan 0.000 0.462 150 V N 0.456 120.401 119.914 0.051 0.000 2.685 150 V HA -0.080 4.042 4.120 0.003 0.000 0.244 150 V C 1.116 177.253 176.094 0.071 0.000 1.054 150 V CA 1.661 63.997 62.300 0.060 0.000 1.076 150 V CB 0.108 31.967 31.823 0.060 0.000 0.725 150 V HN 0.330 nan 8.190 nan 0.000 0.467 151 Q N 2.377 122.220 119.800 0.071 0.000 2.257 151 Q HA 0.412 4.754 4.340 0.003 0.000 0.255 151 Q C -2.653 173.402 176.000 0.092 0.000 0.920 151 Q CA -2.152 53.706 55.803 0.091 0.000 0.927 151 Q CB 1.154 29.944 28.738 0.087 0.000 1.229 151 Q HN 0.215 nan 8.270 nan 0.000 0.433 152 P HA 0.009 nan 4.420 nan 0.000 0.276 152 P C 0.191 177.568 177.300 0.129 0.000 1.244 152 P CA -0.354 62.810 63.100 0.108 0.000 0.801 152 P CB 1.435 33.196 31.700 0.102 0.000 1.006 153 S N 0.885 116.639 115.700 0.091 0.000 2.395 153 S HA 0.031 4.503 4.470 0.003 0.000 0.225 153 S C 0.977 175.636 174.600 0.098 0.000 1.027 153 S CA 0.395 58.642 58.200 0.077 0.000 0.965 153 S CB -0.416 62.814 63.200 0.050 0.000 0.812 153 S HN 0.416 nan 8.310 nan 0.000 0.482 154 V N 1.223 121.186 119.914 0.082 0.000 2.960 154 V HA 0.609 4.731 4.120 0.003 0.000 0.315 154 V C -0.521 175.568 176.094 -0.009 0.000 1.087 154 V CA -1.544 60.753 62.300 -0.006 0.000 0.982 154 V CB 1.775 33.492 31.823 -0.176 0.000 1.039 154 V HN 0.511 nan 8.190 nan 0.000 0.437 155 L N 4.947 126.089 121.223 -0.135 0.000 2.559 155 L HA 0.198 4.540 4.340 0.003 0.000 0.282 155 L C 0.143 176.790 176.870 -0.373 0.000 1.232 155 L CA 1.078 55.548 54.840 -0.617 0.000 0.885 155 L CB 0.323 41.983 42.059 -0.665 0.000 1.131 155 L HN 0.717 nan 8.230 nan 0.000 0.498 156 Q N 4.184 123.774 119.800 -0.350 0.000 2.226 156 Q HA 0.629 4.971 4.340 0.003 0.000 0.256 156 Q C -0.938 174.971 176.000 -0.151 0.000 0.962 156 Q CA -0.702 54.997 55.803 -0.173 0.000 0.887 156 Q CB 2.164 30.844 28.738 -0.096 0.000 1.282 156 Q HN 0.579 nan 8.270 nan 0.000 0.449 157 V N -1.099 118.767 119.914 -0.080 0.000 2.769 157 V HA 0.848 4.970 4.120 0.003 0.000 0.312 157 V C -0.380 175.709 176.094 -0.008 0.000 1.061 157 V CA -0.940 61.326 62.300 -0.056 0.000 0.931 157 V CB 2.058 33.856 31.823 -0.043 0.000 1.010 157 V HN 0.482 nan 8.190 nan 0.000 0.433 158 V N 2.121 122.038 119.914 0.005 0.000 2.924 158 V HA 0.532 4.653 4.120 0.003 0.000 0.300 158 V C -1.553 174.559 176.094 0.030 0.000 1.227 158 V CA -0.417 61.912 62.300 0.048 0.000 0.954 158 V CB 2.492 34.366 31.823 0.085 0.000 1.055 158 V HN 1.033 nan 8.190 nan 0.000 0.429 159 N N 6.422 125.160 118.700 0.064 0.000 2.417 159 N HA 0.687 5.428 4.740 0.003 0.000 0.274 159 N C -1.252 174.290 175.510 0.054 0.000 0.987 159 N CA -0.226 52.842 53.050 0.030 0.000 0.912 159 N CB 2.144 40.668 38.487 0.062 0.000 1.177 159 N HN 0.526 nan 8.380 nan 0.000 0.490 160 L N 2.732 123.945 121.223 -0.017 0.000 2.401 160 L HA 0.585 4.926 4.340 0.003 0.000 0.266 160 L C -2.366 174.473 176.870 -0.053 0.000 0.991 160 L CA -1.959 52.829 54.840 -0.087 0.000 0.818 160 L CB 2.959 45.063 42.059 0.075 0.000 1.321 160 L HN 0.230 nan 8.230 nan 0.000 0.413 161 P HA 0.224 nan 4.420 nan 0.000 0.277 161 P C -0.908 176.344 177.300 -0.081 0.000 1.240 161 P CA -0.409 62.623 63.100 -0.114 0.000 0.798 161 P CB 1.121 32.707 31.700 -0.191 0.000 0.979 162 L N 2.001 123.178 121.223 -0.077 0.000 2.367 162 L HA 0.235 4.577 4.340 0.003 0.000 0.275 162 L C 0.507 177.248 176.870 -0.216 0.000 1.129 162 L CA -0.596 54.117 54.840 -0.211 0.000 0.839 162 L CB 0.673 42.557 42.059 -0.292 0.000 1.133 162 L HN 0.121 nan 8.230 nan 0.000 0.453 163 V N 2.503 122.253 119.914 -0.274 0.000 2.612 163 V HA 0.163 4.285 4.120 0.003 0.000 0.301 163 V C 0.014 175.939 176.094 -0.282 0.000 1.046 163 V CA -0.883 61.223 62.300 -0.323 0.000 0.946 163 V CB 1.823 33.295 31.823 -0.585 0.000 1.003 163 V HN 0.685 nan 8.190 nan 0.000 0.459 164 E N 2.175 122.238 120.200 -0.227 0.000 2.442 164 E HA 0.040 4.392 4.350 0.003 0.000 0.262 164 E C 1.138 177.646 176.600 -0.153 0.000 1.004 164 E CA 0.140 56.441 56.400 -0.164 0.000 0.928 164 E CB 0.305 29.934 29.700 -0.119 0.000 0.937 164 E HN 0.552 nan 8.360 nan 0.000 0.446 165 R N 4.297 124.738 120.500 -0.099 0.000 2.103 165 R HA -0.137 4.205 4.340 0.003 0.000 0.242 165 R C -0.924 175.364 176.300 -0.020 0.000 1.142 165 R CA 1.603 57.675 56.100 -0.046 0.000 0.960 165 R CB -0.904 29.394 30.300 -0.004 0.000 0.858 165 R HN 0.435 nan 8.270 nan 0.000 0.439 166 P HA -0.090 nan 4.420 nan 0.000 0.218 166 P C 1.181 178.479 177.300 -0.003 0.000 1.149 166 P CA 0.976 64.075 63.100 -0.002 0.000 0.817 166 P CB 0.088 31.782 31.700 -0.009 0.000 0.785 167 V N -1.004 118.880 119.914 -0.050 0.000 2.453 167 V HA -0.224 3.898 4.120 0.003 0.000 0.247 167 V C 2.482 178.540 176.094 -0.060 0.000 1.048 167 V CA 1.650 63.912 62.300 -0.063 0.000 1.049 167 V CB -1.409 30.329 31.823 -0.142 0.000 0.672 167 V HN 0.204 nan 8.190 nan 0.000 0.457 168 c N -0.234 118.302 118.600 -0.106 0.000 2.436 168 c HA -0.166 4.406 4.570 0.003 0.000 0.277 168 c C 2.800 177.026 174.090 0.227 0.000 1.241 168 c CA 1.307 57.632 56.329 -0.007 0.000 1.721 168 c CB -0.808 41.649 42.510 -0.088 0.000 2.043 168 c HN 0.538 nan 8.230 nan 0.000 0.472 169 K N 0.832 121.327 120.400 0.157 0.000 2.032 169 K HA -0.145 4.177 4.320 0.003 0.000 0.209 169 K C 1.944 178.623 176.600 0.132 0.000 1.048 169 K CA 1.704 58.083 56.287 0.152 0.000 0.927 169 K CB -0.280 32.277 32.500 0.095 0.000 0.712 169 K HN 0.461 nan 8.250 nan 0.000 0.441 170 A N 0.241 123.126 122.820 0.109 0.000 2.209 170 A HA -0.057 4.264 4.320 0.003 0.000 0.212 170 A C 1.736 179.400 177.584 0.134 0.000 1.158 170 A CA 1.381 53.478 52.037 0.100 0.000 0.742 170 A CB -0.313 18.732 19.000 0.076 0.000 0.790 170 A HN 0.410 nan 8.150 nan 0.000 0.472 171 S N -2.091 113.730 115.700 0.201 0.000 2.575 171 S HA 0.247 4.719 4.470 0.003 0.000 0.215 171 S C 0.524 175.241 174.600 0.195 0.000 0.966 171 S CA 0.589 58.934 58.200 0.242 0.000 0.911 171 S CB -0.211 63.250 63.200 0.434 0.000 0.780 171 S HN 0.424 nan 8.310 nan 0.000 0.514 172 T N -0.007 114.644 114.554 0.162 0.000 2.802 172 T HA 0.448 4.800 4.350 0.003 0.000 0.311 172 T C -0.288 174.451 174.700 0.065 0.000 1.405 172 T CA -0.793 61.378 62.100 0.118 0.000 1.016 172 T CB 1.454 70.416 68.868 0.157 0.000 1.352 172 T HN 0.100 nan 8.240 nan 0.000 0.498 173 R N 0.948 121.462 120.500 0.024 0.000 2.290 173 R HA 0.343 4.685 4.340 0.003 0.000 0.197 173 R C 0.482 176.758 176.300 -0.040 0.000 0.913 173 R CA 0.018 56.114 56.100 -0.007 0.000 1.040 173 R CB 0.053 30.340 30.300 -0.021 0.000 0.992 173 R HN 0.529 nan 8.270 nan 0.000 0.500 174 I N 2.727 123.261 120.570 -0.061 0.000 2.648 174 I HA -0.039 4.133 4.170 0.003 0.000 0.284 174 I C 0.794 176.861 176.117 -0.084 0.000 1.153 174 I CA -0.156 61.062 61.300 -0.137 0.000 1.426 174 I CB 0.431 38.264 38.000 -0.280 0.000 1.381 174 I HN -0.029 nan 8.210 nan 0.000 0.571 175 R N 7.175 127.616 120.500 -0.099 0.000 2.345 175 R HA 0.215 4.557 4.340 0.003 0.000 0.331 175 R C -0.761 175.520 176.300 -0.032 0.000 1.067 175 R CA -0.246 55.822 56.100 -0.054 0.000 0.962 175 R CB 0.121 30.381 30.300 -0.067 0.000 0.987 175 R HN 0.371 nan 8.270 nan 0.000 0.451 176 I N 4.281 124.869 120.570 0.030 0.000 2.575 176 I HA 0.143 4.315 4.170 0.003 0.000 0.285 176 I C 0.970 177.141 176.117 0.091 0.000 1.085 176 I CA 0.027 61.387 61.300 0.100 0.000 1.403 176 I CB 0.970 39.087 38.000 0.195 0.000 1.409 176 I HN 0.928 nan 8.210 nan 0.000 0.557 177 T N 0.669 115.289 114.554 0.111 0.000 2.927 177 T HA 0.382 4.734 4.350 0.003 0.000 0.286 177 T C 0.541 175.316 174.700 0.124 0.000 1.040 177 T CA -0.681 61.468 62.100 0.081 0.000 1.010 177 T CB 1.638 70.530 68.868 0.040 0.000 1.177 177 T HN 0.440 nan 8.240 nan 0.000 0.546 178 D N 0.397 120.853 120.400 0.094 0.000 2.348 178 D HA -0.000 4.642 4.640 0.003 0.000 0.216 178 D C 0.950 177.345 176.300 0.159 0.000 0.970 178 D CA 0.452 54.525 54.000 0.121 0.000 0.889 178 D CB -0.101 40.732 40.800 0.055 0.000 0.912 178 D HN 0.448 nan 8.370 nan 0.000 0.524 179 N N 0.593 119.365 118.700 0.121 0.000 2.370 179 N HA 0.041 4.783 4.740 0.003 0.000 0.198 179 N C 0.491 176.131 175.510 0.217 0.000 1.156 179 N CA 0.195 53.322 53.050 0.128 0.000 0.839 179 N CB 0.264 38.766 38.487 0.026 0.000 0.989 179 N HN 0.421 nan 8.380 nan 0.000 0.468 180 M N -1.327 118.423 119.600 0.250 0.000 2.520 180 M HA 0.576 5.058 4.480 0.003 0.000 0.280 180 M C -1.649 174.750 176.300 0.164 0.000 1.232 180 M CA -1.073 54.316 55.300 0.149 0.000 0.892 180 M CB 2.248 34.996 32.600 0.246 0.000 1.728 180 M HN -0.158 nan 8.290 nan 0.000 0.475 181 F N 0.389 120.327 119.950 -0.021 0.000 2.650 181 F HA 0.954 5.483 4.527 0.003 0.000 0.320 181 F C -0.969 174.530 175.800 -0.503 0.000 1.091 181 F CA -1.348 56.514 58.000 -0.229 0.000 0.962 181 F CB 0.842 39.637 39.000 -0.342 0.000 1.363 181 F HN 1.069 nan 8.300 nan 0.000 0.482 182 c N 1.248 119.629 118.600 -0.366 0.000 2.667 182 c HA 1.024 5.595 4.570 0.003 0.000 0.323 182 c C -0.570 173.390 174.090 -0.215 0.000 1.214 182 c CA -0.159 55.772 56.329 -0.662 0.000 1.721 182 c CB 0.700 42.410 42.510 -1.333 0.000 2.275 182 c HN 1.528 nan 8.230 nan 0.000 0.491 183 A N 1.539 124.321 122.820 -0.063 0.000 2.520 183 A HA 0.726 5.047 4.320 0.003 0.000 0.298 183 A C -1.490 176.173 177.584 0.131 0.000 1.051 183 A CA -0.457 51.565 52.037 -0.025 0.000 0.690 183 A CB 0.623 19.568 19.000 -0.090 0.000 1.281 183 A HN 0.898 nan 8.150 nan 0.000 0.402 184 Y N 1.323 121.745 120.300 0.203 0.000 2.397 184 Y HA 0.209 4.760 4.550 0.003 0.000 0.335 184 Y C 1.531 177.556 175.900 0.209 0.000 1.213 184 Y CA 0.373 58.574 58.100 0.167 0.000 1.391 184 Y CB 0.988 39.508 38.460 0.100 0.000 1.293 184 Y HN 0.734 nan 8.280 nan 0.000 0.557 185 K N 1.487 122.108 120.400 0.369 0.000 2.459 185 K HA -0.005 4.317 4.320 0.003 0.000 0.193 185 K C 0.131 176.834 176.600 0.172 0.000 1.030 185 K CA 0.116 56.580 56.287 0.294 0.000 1.026 185 K CB 0.019 32.665 32.500 0.243 0.000 0.809 185 K HN 0.606 nan 8.250 nan 0.000 0.504 186 K N 0.813 120.979 120.400 -0.390 0.000 5.218 186 K HA -0.271 4.051 4.320 0.003 0.000 0.568 186 K C -0.195 176.130 176.600 -0.458 0.000 2.569 186 K CA 1.051 56.947 56.287 -0.652 0.000 2.017 186 K CB 0.132 31.728 32.500 -1.506 0.000 2.153 186 K HN 0.188 nan 8.250 nan 0.000 0.446 187 R N -0.199 120.188 120.500 -0.187 0.000 3.236 187 R HA 0.768 5.110 4.340 0.003 0.000 0.234 187 R C -0.308 176.127 176.300 0.226 0.000 1.541 187 R CA -0.730 55.416 56.100 0.076 0.000 1.038 187 R CB 1.640 31.962 30.300 0.037 0.000 1.587 187 R HN 0.846 nan 8.270 nan 0.000 0.515 188 G N 0.860 109.772 108.800 0.187 0.000 2.697 188 G HA2 0.202 4.164 3.960 0.003 0.000 0.684 188 G HA3 0.202 4.164 3.960 0.003 0.000 0.684 188 G C -1.866 173.144 174.900 0.183 0.000 1.274 188 G CA -0.488 44.724 45.100 0.188 0.000 0.806 188 G HN 0.594 nan 8.290 nan 0.000 0.644 189 D N -0.471 120.021 120.400 0.153 0.000 2.728 189 D HA 0.723 5.365 4.640 0.003 0.000 0.249 189 D C 0.391 176.780 176.300 0.148 0.000 1.225 189 D CA 0.723 54.817 54.000 0.156 0.000 0.748 189 D CB 1.385 42.250 40.800 0.108 0.000 1.326 189 D HN 1.355 nan 8.370 nan 0.000 0.426 190 A N 0.330 123.252 122.820 0.170 0.000 2.280 190 A HA 0.707 5.029 4.320 0.003 0.000 0.268 190 A C 0.155 177.805 177.584 0.110 0.000 1.111 190 A CA 0.010 52.137 52.037 0.151 0.000 0.814 190 A CB 0.527 19.628 19.000 0.168 0.000 1.093 190 A HN 0.749 nan 8.150 nan 0.000 0.498 191 c N -1.155 117.514 118.600 0.115 0.000 3.314 191 c HA 0.489 5.061 4.570 0.003 0.000 0.344 191 c C -0.877 173.296 174.090 0.138 0.000 1.461 191 c CA -0.381 56.018 56.329 0.117 0.000 1.249 191 c CB 0.949 43.526 42.510 0.113 0.000 1.632 191 c HN 1.062 nan 8.230 nan 0.000 0.452 192 E N 1.193 121.484 120.200 0.153 0.000 2.558 192 E HA 0.351 4.703 4.350 0.003 0.000 0.255 192 E C 0.837 177.529 176.600 0.153 0.000 0.968 192 E CA 0.950 57.450 56.400 0.165 0.000 0.939 192 E CB 0.024 29.834 29.700 0.182 0.000 0.921 192 E HN 1.790 nan 8.360 nan 0.000 0.477 193 G N 3.942 112.838 108.800 0.160 0.000 2.259 193 G HA2 -0.246 3.716 3.960 0.003 0.000 0.217 193 G HA3 -0.246 3.716 3.960 0.003 0.000 0.217 193 G C 0.535 175.546 174.900 0.185 0.000 1.001 193 G CA 0.160 45.356 45.100 0.161 0.000 0.627 193 G HN 0.605 nan 8.290 nan 0.000 0.501 194 D N 1.112 121.617 120.400 0.174 0.000 2.347 194 D HA 0.180 4.822 4.640 0.003 0.000 0.213 194 D C 1.402 177.811 176.300 0.183 0.000 0.985 194 D CA 0.710 54.812 54.000 0.170 0.000 0.879 194 D CB 0.138 41.026 40.800 0.148 0.000 0.919 194 D HN 0.350 nan 8.370 nan 0.000 0.526 195 S N -0.675 115.145 115.700 0.200 0.000 2.553 195 S HA 0.198 4.670 4.470 0.003 0.000 0.293 195 S C 1.601 176.290 174.600 0.149 0.000 1.296 195 S CA 0.996 59.329 58.200 0.221 0.000 1.046 195 S CB 0.807 64.182 63.200 0.291 0.000 0.810 195 S HN 0.507 nan 8.310 nan 0.000 0.505 196 G N 2.253 111.133 108.800 0.132 0.000 2.396 196 G HA2 -0.243 3.719 3.960 0.003 0.000 0.242 196 G HA3 -0.243 3.719 3.960 0.003 0.000 0.242 196 G C 0.568 175.571 174.900 0.171 0.000 1.069 196 G CA 0.294 45.463 45.100 0.114 0.000 0.633 196 G HN 1.242 nan 8.290 nan 0.000 0.517 197 G N 1.788 110.701 108.800 0.188 0.000 2.720 197 G HA2 0.432 4.394 3.960 0.003 0.000 0.237 197 G HA3 0.432 4.394 3.960 0.003 0.000 0.237 197 G C -1.775 173.262 174.900 0.227 0.000 1.239 197 G CA 0.434 45.650 45.100 0.194 0.000 0.847 197 G HN 0.566 nan 8.290 nan 0.000 0.593 198 P HA 0.325 nan 4.420 nan 0.000 0.296 198 P C -1.395 176.044 177.300 0.232 0.000 1.301 198 P CA -0.691 62.548 63.100 0.232 0.000 0.862 198 P CB 1.565 33.382 31.700 0.196 0.000 1.046 199 F N 4.885 124.904 119.950 0.115 0.000 2.332 199 F HA 0.367 4.896 4.527 0.003 0.000 0.368 199 F C -0.335 175.504 175.800 0.065 0.000 1.110 199 F CA -0.524 57.489 58.000 0.021 0.000 1.087 199 F CB 0.512 39.412 39.000 -0.168 0.000 1.235 199 F HN 0.150 nan 8.300 nan 0.000 0.470 200 V N 4.091 123.933 119.914 -0.119 0.000 2.994 200 V HA 0.710 4.831 4.120 0.003 0.000 0.318 200 V C -0.566 175.574 176.094 0.078 0.000 1.085 200 V CA -0.964 61.367 62.300 0.052 0.000 0.998 200 V CB 2.111 33.978 31.823 0.074 0.000 1.063 200 V HN 0.776 nan 8.190 nan 0.000 0.447 201 M N 1.896 121.625 119.600 0.215 0.000 2.484 201 M HA 0.510 4.992 4.480 0.003 0.000 0.289 201 M C -0.996 175.273 176.300 -0.051 0.000 1.206 201 M CA -0.545 54.807 55.300 0.088 0.000 0.892 201 M CB 2.838 35.451 32.600 0.022 0.000 1.712 201 M HN 0.791 nan 8.290 nan 0.000 0.462 202 K N 1.357 121.459 120.400 -0.498 0.000 2.292 202 K HA 0.347 4.668 4.320 0.003 0.000 0.270 202 K C 0.309 176.659 176.600 -0.417 0.000 1.062 202 K CA -0.118 55.660 56.287 -0.847 0.000 0.916 202 K CB 1.369 32.916 32.500 -1.589 0.000 1.166 202 K HN 0.755 nan 8.250 nan 0.000 0.458 203 S N 3.882 119.467 115.700 -0.192 0.000 2.248 203 S HA -0.170 4.302 4.470 0.003 0.000 0.186 203 S C -0.240 174.261 174.600 -0.164 0.000 1.369 203 S CA 0.952 59.062 58.200 -0.150 0.000 2.325 203 S CB -0.349 62.825 63.200 -0.044 0.000 0.513 203 S HN 1.008 nan 8.310 nan 0.000 0.352 204 N N 1.754 120.445 118.700 -0.015 0.000 2.594 204 N HA -0.219 4.523 4.740 0.003 0.000 0.331 204 N C -0.966 174.541 175.510 -0.005 0.000 1.147 204 N CA 0.758 53.813 53.050 0.008 0.000 0.757 204 N CB -1.122 37.395 38.487 0.050 0.000 1.015 204 N HN 0.466 nan 8.380 nan 0.000 0.574 205 N N 1.091 119.767 118.700 -0.040 0.000 2.991 205 N HA -0.120 4.622 4.740 0.003 0.000 0.239 205 N C 0.002 175.450 175.510 -0.104 0.000 1.779 205 N CA 0.746 53.743 53.050 -0.089 0.000 1.013 205 N CB -0.062 38.393 38.487 -0.053 0.000 1.466 205 N HN 0.467 nan 8.380 nan 0.000 0.563 206 R N -0.851 119.595 120.500 -0.090 0.000 2.758 206 R HA 0.400 4.741 4.340 0.003 0.000 0.265 206 R C -0.692 175.478 176.300 -0.217 0.000 1.016 206 R CA -0.715 55.325 56.100 -0.100 0.000 1.040 206 R CB 0.956 31.171 30.300 -0.143 0.000 1.152 206 R HN 0.217 nan 8.270 nan 0.000 0.503 207 W N 1.108 122.279 121.300 -0.215 0.000 2.429 207 W HA 0.348 5.010 4.660 0.004 0.000 0.314 207 W C -0.759 175.451 176.519 -0.515 0.000 1.062 207 W CA -0.242 56.940 57.345 -0.273 0.000 1.211 207 W CB 0.783 30.007 29.460 -0.393 0.000 1.305 207 W HN 0.375 nan 8.180 nan 0.000 0.476 208 Y N 1.286 121.570 120.300 -0.027 0.000 2.429 208 Y HA 0.264 4.816 4.550 0.003 0.000 0.342 208 Y C 0.193 176.063 175.900 -0.049 0.000 1.004 208 Y CA -1.369 56.691 58.100 -0.067 0.000 1.075 208 Y CB 1.817 40.252 38.460 -0.042 0.000 1.214 208 Y HN 0.332 nan 8.280 nan 0.000 0.455 209 Q N 3.001 122.844 119.800 0.073 0.000 2.322 209 Q HA 0.239 4.581 4.340 0.003 0.000 0.256 209 Q C -0.170 175.962 176.000 0.221 0.000 0.960 209 Q CA -0.454 55.405 55.803 0.093 0.000 0.934 209 Q CB 0.721 29.477 28.738 0.031 0.000 1.200 209 Q HN 0.746 nan 8.270 nan 0.000 0.435 210 M N 2.201 121.978 119.600 0.295 0.000 2.486 210 M HA 0.310 4.792 4.480 0.003 0.000 0.264 210 M C 0.702 177.271 176.300 0.448 0.000 1.125 210 M CA 0.692 56.188 55.300 0.326 0.000 1.144 210 M CB 0.154 32.901 32.600 0.245 0.000 1.353 210 M HN 0.656 nan 8.290 nan 0.000 0.466 211 G N 0.125 109.206 108.800 0.469 0.000 2.708 211 G HA2 0.717 4.679 3.960 0.003 0.000 0.289 211 G HA3 0.717 4.679 3.960 0.003 0.000 0.289 211 G C -1.516 173.576 174.900 0.319 0.000 1.416 211 G CA -0.651 44.655 45.100 0.344 0.000 0.829 211 G HN 0.125 nan 8.290 nan 0.000 0.480 212 I N 0.725 121.451 120.570 0.261 0.000 2.436 212 I HA 0.265 4.437 4.170 0.003 0.000 0.289 212 I C 0.038 176.330 176.117 0.291 0.000 1.010 212 I CA -1.047 60.414 61.300 0.270 0.000 1.098 212 I CB 2.200 40.315 38.000 0.193 0.000 1.266 212 I HN 0.114 nan 8.210 nan 0.000 0.434 213 V N 5.225 125.346 119.914 0.345 0.000 2.506 213 V HA -0.081 4.041 4.120 0.003 0.000 0.296 213 V C 0.992 177.160 176.094 0.123 0.000 1.004 213 V CA 0.902 63.302 62.300 0.167 0.000 1.150 213 V CB 0.713 32.671 31.823 0.224 0.000 0.911 213 V HN 0.995 nan 8.190 nan 0.000 0.476 214 S N 5.586 121.270 115.700 -0.027 0.000 2.877 214 S HA 0.335 4.807 4.470 0.003 0.000 0.230 214 S C 0.057 174.763 174.600 0.176 0.000 0.999 214 S CA 0.185 58.503 58.200 0.197 0.000 0.866 214 S CB 0.499 63.815 63.200 0.193 0.000 0.819 214 S HN 0.892 nan 8.310 nan 0.000 0.607 215 W N -0.440 120.784 121.300 -0.127 0.000 2.881 215 W HA 0.581 5.243 4.660 0.003 0.000 0.380 215 W C -0.562 175.926 176.519 -0.052 0.000 1.170 215 W CA -0.450 56.825 57.345 -0.116 0.000 1.171 215 W CB 0.258 29.619 29.460 -0.164 0.000 1.464 215 W HN 0.587 nan 8.180 nan 0.000 0.574 216 G N 0.232 109.251 108.800 0.365 0.000 2.349 216 G HA2 0.435 4.396 3.960 0.003 0.000 0.294 216 G HA3 0.435 4.396 3.960 0.003 0.000 0.294 216 G C -1.982 173.089 174.900 0.285 0.000 1.380 216 G CA -0.884 44.321 45.100 0.175 0.000 0.811 216 G HN 0.532 nan 8.290 nan 0.000 0.519 220 c N 0.482 119.077 118.600 -0.010 0.000 3.471 220 c HA 0.847 5.419 4.570 0.003 0.000 0.191 220 c C 0.117 174.217 174.090 0.016 0.000 1.480 220 c CA -0.601 55.743 56.329 0.024 0.000 1.281 220 c CB -1.245 41.301 42.510 0.059 0.000 1.898 220 c HN 0.664 nan 8.230 nan 0.000 0.533 221 R N 0.471 120.944 120.500 -0.046 0.000 3.681 221 R HA 0.133 4.475 4.340 0.003 0.000 0.252 221 R C -2.083 174.157 176.300 -0.099 0.000 1.000 221 R CA -0.587 55.476 56.100 -0.063 0.000 1.056 221 R CB 0.731 30.989 30.300 -0.071 0.000 1.243 221 R HN 0.309 nan 8.270 nan 0.000 0.549 222 D N 0.739 121.093 120.400 -0.076 0.000 2.424 222 D HA 0.238 4.880 4.640 0.003 0.000 0.244 222 D C 1.346 177.571 176.300 -0.125 0.000 1.134 222 D CA 1.951 55.898 54.000 -0.088 0.000 0.881 222 D CB 1.324 42.100 40.800 -0.040 0.000 1.191 222 D HN 0.785 nan 8.370 nan 0.000 0.445 223 G N 1.763 110.446 108.800 -0.196 0.000 2.199 223 G HA2 -0.233 3.728 3.960 0.003 0.000 0.254 223 G HA3 -0.233 3.728 3.960 0.003 0.000 0.254 223 G C 0.367 175.087 174.900 -0.300 0.000 0.982 223 G CA 0.114 45.111 45.100 -0.172 0.000 0.632 223 G HN 0.416 nan 8.290 nan 0.000 0.529 224 K N -0.373 119.755 120.400 -0.454 0.000 2.267 224 K HA 0.752 5.074 4.320 0.003 0.000 0.246 224 K C -1.031 175.165 176.600 -0.672 0.000 0.954 224 K CA -0.668 55.402 56.287 -0.361 0.000 0.824 224 K CB 1.695 34.115 32.500 -0.134 0.000 1.167 224 K HN 0.210 nan 8.250 nan 0.000 0.431 225 Y N -1.305 119.022 120.300 0.044 0.000 2.512 225 Y HA 0.436 4.988 4.550 0.003 0.000 0.348 225 Y C 0.850 176.690 175.900 -0.101 0.000 0.990 225 Y CA -1.128 56.946 58.100 -0.044 0.000 1.033 225 Y CB 1.970 40.345 38.460 -0.142 0.000 1.259 225 Y HN 0.686 nan 8.280 nan 0.000 0.461 226 G N 1.467 110.263 108.800 -0.007 0.000 2.432 226 G HA2 0.437 4.399 3.960 0.003 0.000 0.257 226 G HA3 0.437 4.399 3.960 0.003 0.000 0.257 226 G C -1.329 173.243 174.900 -0.547 0.000 1.238 226 G CA -0.136 44.833 45.100 -0.218 0.000 0.838 226 G HN 0.322 nan 8.290 nan 0.000 0.547 227 F N 0.212 119.549 119.950 -1.021 0.000 2.425 227 F HA 0.588 5.116 4.527 0.003 0.000 0.331 227 F C -0.300 174.794 175.800 -1.177 0.000 1.085 227 F CA -0.450 56.913 58.000 -1.063 0.000 1.028 227 F CB 1.893 40.016 39.000 -1.462 0.000 1.177 227 F HN 0.328 nan 8.300 nan 0.000 0.487 228 Y N -0.351 119.579 120.300 -0.616 0.000 2.477 228 Y HA 0.379 4.930 4.550 0.003 0.000 0.347 228 Y C 0.092 175.636 175.900 -0.594 0.000 0.981 228 Y CA -1.357 56.367 58.100 -0.627 0.000 1.033 228 Y CB 1.641 39.491 38.460 -1.016 0.000 1.245 228 Y HN 0.395 nan 8.280 nan 0.000 0.455 229 T N 2.601 117.094 114.554 -0.101 0.000 2.853 229 T HA -0.046 4.305 4.350 0.003 0.000 0.298 229 T C -0.104 174.619 174.700 0.038 0.000 0.978 229 T CA -0.018 62.089 62.100 0.012 0.000 1.152 229 T CB -0.183 68.746 68.868 0.102 0.000 0.914 229 T HN 0.451 nan 8.240 nan 0.000 0.539 230 H N 4.592 123.684 119.070 0.036 0.000 3.224 230 H HA 0.140 4.698 4.556 0.003 0.000 0.265 230 H C 1.170 176.621 175.328 0.205 0.000 1.461 230 H CA -0.773 55.405 56.048 0.215 0.000 1.509 230 H CB -0.478 29.418 29.762 0.224 0.000 1.686 230 H HN 0.403 nan 8.280 nan 0.000 0.514 231 V N 5.220 125.391 119.914 0.427 0.000 2.324 231 V HA -0.324 3.798 4.120 0.003 0.000 0.250 231 V C 2.231 178.518 176.094 0.322 0.000 1.060 231 V CA 2.014 64.513 62.300 0.331 0.000 1.042 231 V CB -0.897 31.106 31.823 0.301 0.000 0.650 231 V HN 0.570 nan 8.190 nan 0.000 0.450 232 F N 1.147 121.283 119.950 0.311 0.000 2.186 232 F HA -0.103 4.426 4.527 0.003 0.000 0.299 232 F C 2.474 178.295 175.800 0.035 0.000 1.090 232 F CA 1.435 59.537 58.000 0.169 0.000 1.307 232 F CB -0.243 38.866 39.000 0.182 0.000 1.019 232 F HN -0.026 nan 8.300 nan 0.000 0.489 233 R N 0.340 120.686 120.500 -0.256 0.000 2.189 233 R HA 0.028 4.370 4.340 0.003 0.000 0.218 233 R C 1.737 177.911 176.300 -0.209 0.000 1.074 233 R CA 0.885 56.746 56.100 -0.398 0.000 0.991 233 R CB -0.755 29.309 30.300 -0.394 0.000 0.883 233 R HN 0.382 nan 8.270 nan 0.000 0.457 234 L N 0.060 121.249 121.223 -0.056 0.000 2.728 234 L HA 0.190 4.532 4.340 0.003 0.000 0.238 234 L C 2.088 179.039 176.870 0.134 0.000 1.143 234 L CA -0.040 54.845 54.840 0.075 0.000 0.937 234 L CB 0.049 42.185 42.059 0.128 0.000 1.225 234 L HN -0.026 nan 8.230 nan 0.000 0.507 235 K N 0.931 121.327 120.400 -0.007 0.000 2.103 235 K HA -0.219 4.103 4.320 0.003 0.000 0.207 235 K C 1.791 178.379 176.600 -0.019 0.000 1.048 235 K CA 1.456 57.740 56.287 -0.003 0.000 0.930 235 K CB 0.235 32.709 32.500 -0.044 0.000 0.716 235 K HN -0.006 nan 8.250 nan 0.000 0.444 236 K N -0.569 119.808 120.400 -0.038 0.000 2.288 236 K HA -0.106 4.216 4.320 0.003 0.000 0.201 236 K C 1.258 177.871 176.600 0.022 0.000 1.048 236 K CA 0.949 57.220 56.287 -0.026 0.000 0.956 236 K CB -0.269 32.211 32.500 -0.034 0.000 0.746 236 K HN 0.405 nan 8.250 nan 0.000 0.461 237 W N 0.428 121.694 121.300 -0.056 0.000 2.481 237 W HA 0.068 4.730 4.660 0.003 0.000 0.293 237 W C 1.270 177.728 176.519 -0.101 0.000 1.201 237 W CA 0.778 58.095 57.345 -0.047 0.000 1.328 237 W CB -0.065 29.430 29.460 0.059 0.000 1.112 237 W HN -0.092 nan 8.180 nan 0.000 0.546 238 I N 0.871 121.372 120.570 -0.115 0.000 2.127 238 I HA -0.387 3.785 4.170 0.003 0.000 0.241 238 I C 2.550 178.371 176.117 -0.494 0.000 1.075 238 I CA 1.820 62.891 61.300 -0.382 0.000 1.334 238 I CB -0.840 37.092 38.000 -0.113 0.000 1.040 238 I HN 0.082 nan 8.210 nan 0.000 0.405 239 Q N 0.720 120.341 119.800 -0.298 0.000 2.045 239 Q HA -0.308 4.034 4.340 0.003 0.000 0.206 239 Q C 2.270 178.069 176.000 -0.336 0.000 0.991 239 Q CA 2.117 57.756 55.803 -0.272 0.000 0.851 239 Q CB -0.288 28.358 28.738 -0.153 0.000 0.911 239 Q HN 0.378 nan 8.270 nan 0.000 0.418 240 K N 0.713 120.918 120.400 -0.325 0.000 2.113 240 K HA -0.176 4.145 4.320 0.003 0.000 0.208 240 K C 1.871 178.211 176.600 -0.433 0.000 1.047 240 K CA 1.653 57.750 56.287 -0.317 0.000 0.928 240 K CB -0.128 32.218 32.500 -0.257 0.000 0.716 240 K HN 0.278 nan 8.250 nan 0.000 0.446 241 V N -1.357 118.137 119.914 -0.699 0.000 3.541 241 V HA 0.077 4.199 4.120 0.003 0.000 0.267 241 V C 1.478 177.105 176.094 -0.778 0.000 1.213 241 V CA 0.777 62.606 62.300 -0.786 0.000 1.149 241 V CB -0.232 30.914 31.823 -1.127 0.000 0.822 241 V HN 0.264 nan 8.190 nan 0.000 0.462 242 I N 0.097 120.242 120.570 -0.709 0.000 3.708 242 I HA 0.216 4.388 4.170 0.003 0.000 0.302 242 I C 1.330 177.296 176.117 -0.251 0.000 1.255 242 I CA 0.456 61.394 61.300 -0.602 0.000 1.362 242 I CB 0.150 37.722 38.000 -0.713 0.000 1.100 242 I HN 0.348 nan 8.210 nan 0.000 0.434 243 D N 0.473 120.731 120.400 -0.237 0.000 3.132 243 D HA 0.158 4.800 4.640 0.003 0.000 0.233 243 D C 1.581 177.820 176.300 -0.102 0.000 1.216 243 D CA 0.129 54.049 54.000 -0.132 0.000 1.227 243 D CB 0.253 40.979 40.800 -0.123 0.000 0.930 243 D HN 0.039 nan 8.370 nan 0.000 0.202 244 R N -1.210 119.234 120.500 -0.094 0.000 2.977 244 R HA 0.505 4.847 4.340 0.003 0.000 0.161 244 R C -0.686 175.571 176.300 -0.071 0.000 0.805 244 R CA -0.213 55.848 56.100 -0.064 0.000 1.044 244 R CB 1.224 31.502 30.300 -0.037 0.000 1.433 244 R HN 0.132 nan 8.270 nan 0.000 0.570 245 L N 0.947 122.127 121.223 -0.072 0.000 2.969 245 L HA 0.370 4.712 4.340 0.003 0.000 0.250 245 L C -0.210 176.628 176.870 -0.053 0.000 0.953 245 L CA 0.952 55.756 54.840 -0.060 0.000 1.066 245 L CB 1.038 43.079 42.059 -0.029 0.000 1.497 245 L HN 0.711 nan 8.230 nan 0.000 0.512 246 G N 3.737 112.497 108.800 -0.067 0.000 3.675 246 G HA2 -0.214 3.748 3.960 0.003 0.000 0.275 246 G HA3 -0.214 3.748 3.960 0.003 0.000 0.275 246 G C -0.109 174.754 174.900 -0.062 0.000 1.648 246 G CA 0.752 45.823 45.100 -0.049 0.000 1.093 246 G HN 1.577 nan 8.290 nan 0.000 0.617 247 S N 0.000 115.672 115.700 -0.047 0.000 2.498 247 S HA 0.000 4.472 4.470 0.003 0.000 0.327 247 S CA 0.000 58.173 58.200 -0.044 0.000 1.107 247 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517