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 1qyf_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TLXXXVQCFS RYPDHMKQHD FFKSAMPEGY VQEATISFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE TADKQKNGIK ANFKIRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE TQSALSKDPN EKRDHMVLLE FVTAAGI 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.587 176.600 -0.022 0.000 0.988 3 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 3 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 4 G N 2.153 110.948 108.800 -0.009 0.000 2.432 4 G HA2 -0.305 3.658 3.960 0.004 0.000 0.219 4 G HA3 -0.305 3.658 3.960 0.004 0.000 0.219 4 G C 1.125 176.120 174.900 0.158 0.000 1.135 4 G CA 1.384 46.516 45.100 0.053 0.000 0.767 4 G HN 0.640 nan 8.290 nan 0.000 0.550 5 E N 1.010 121.266 120.200 0.093 0.000 2.209 5 E HA -0.185 4.167 4.350 0.004 0.000 0.196 5 E C 1.825 178.526 176.600 0.169 0.000 0.993 5 E CA 1.271 57.754 56.400 0.139 0.000 0.819 5 E CB -0.445 29.263 29.700 0.014 0.000 0.745 5 E HN 0.598 nan 8.360 nan 0.000 0.477 6 E N 0.779 121.020 120.200 0.069 0.000 2.267 6 E HA -0.120 4.233 4.350 0.004 0.000 0.197 6 E C 1.987 178.572 176.600 -0.025 0.000 0.998 6 E CA 0.890 57.299 56.400 0.015 0.000 0.830 6 E CB -0.134 29.548 29.700 -0.029 0.000 0.751 6 E HN 0.404 nan 8.360 nan 0.000 0.491 7 L N -0.465 120.717 121.223 -0.068 0.000 2.599 7 L HA 0.035 4.377 4.340 0.004 0.000 0.230 7 L C 0.841 177.464 176.870 -0.411 0.000 1.141 7 L CA 0.271 54.902 54.840 -0.348 0.000 0.877 7 L CB 0.152 41.790 42.059 -0.701 0.000 1.009 7 L HN 0.084 nan 8.230 nan 0.000 0.447 8 F N -1.454 118.514 119.950 0.029 0.000 2.698 8 F HA 0.062 4.591 4.527 0.004 0.000 0.304 8 F C 2.088 177.934 175.800 0.075 0.000 1.108 8 F CA 0.014 58.063 58.000 0.083 0.000 1.263 8 F CB 0.032 39.048 39.000 0.027 0.000 1.013 8 F HN -0.026 nan 8.300 nan 0.000 0.532 9 T N -2.764 111.878 114.554 0.147 0.000 3.118 9 T HA 0.334 4.686 4.350 0.004 0.000 0.260 9 T C 1.063 175.823 174.700 0.101 0.000 1.139 9 T CA 0.581 62.743 62.100 0.105 0.000 1.085 9 T CB -0.086 68.816 68.868 0.055 0.000 0.934 9 T HN 0.192 nan 8.240 nan 0.000 0.518 10 G N 0.394 109.263 108.800 0.116 0.000 3.211 10 G HA2 0.568 4.531 3.960 0.004 0.000 0.262 10 G HA3 0.568 4.531 3.960 0.004 0.000 0.262 10 G C -1.148 173.850 174.900 0.163 0.000 1.352 10 G CA -0.780 44.392 45.100 0.120 0.000 1.004 10 G HN 0.190 nan 8.290 nan 0.000 0.559 11 V N 0.186 120.179 119.914 0.132 0.000 2.555 11 V HA 0.360 4.483 4.120 0.004 0.000 0.286 11 V C -0.044 176.118 176.094 0.113 0.000 1.044 11 V CA -0.167 62.205 62.300 0.120 0.000 1.026 11 V CB 1.002 32.867 31.823 0.069 0.000 0.981 11 V HN 0.384 nan 8.190 nan 0.000 0.480 12 V N 7.707 127.708 119.914 0.145 0.000 2.487 12 V HA 0.415 4.538 4.120 0.004 0.000 0.298 12 V C -2.298 173.833 176.094 0.061 0.000 1.028 12 V CA -1.921 60.482 62.300 0.171 0.000 0.860 12 V CB 2.094 34.147 31.823 0.382 0.000 0.991 12 V HN 0.737 nan 8.190 nan 0.000 0.427 13 P HA 0.436 nan 4.420 nan 0.000 0.275 13 P C -0.866 176.418 177.300 -0.027 0.000 1.228 13 P CA -0.039 63.048 63.100 -0.020 0.000 0.786 13 P CB 0.908 32.604 31.700 -0.007 0.000 0.927 14 I N 2.379 122.901 120.570 -0.080 0.000 2.545 14 I HA 0.406 4.579 4.170 0.004 0.000 0.292 14 I C -0.234 175.840 176.117 -0.070 0.000 1.040 14 I CA -0.863 60.395 61.300 -0.070 0.000 1.068 14 I CB 1.777 39.701 38.000 -0.126 0.000 1.251 14 I HN 0.040 nan 8.210 nan 0.000 0.424 15 L N 6.287 127.487 121.223 -0.038 0.000 2.362 15 L HA 0.684 5.026 4.340 0.004 0.000 0.275 15 L C -0.993 175.890 176.870 0.021 0.000 0.998 15 L CA -0.928 53.899 54.840 -0.022 0.000 0.820 15 L CB 2.197 44.247 42.059 -0.014 0.000 1.270 15 L HN 0.239 nan 8.230 nan 0.000 0.415 16 V N 2.176 122.126 119.914 0.060 0.000 2.588 16 V HA 0.502 4.625 4.120 0.004 0.000 0.304 16 V C -0.589 175.591 176.094 0.143 0.000 1.042 16 V CA -0.641 61.745 62.300 0.142 0.000 0.877 16 V CB 2.154 34.164 31.823 0.312 0.000 0.996 16 V HN 0.632 nan 8.190 nan 0.000 0.425 17 E N 4.322 124.587 120.200 0.110 0.000 2.241 17 E HA 0.545 4.898 4.350 0.004 0.000 0.263 17 E C -1.333 175.310 176.600 0.071 0.000 0.882 17 E CA -0.448 56.007 56.400 0.091 0.000 0.769 17 E CB 3.123 32.855 29.700 0.053 0.000 1.185 17 E HN 0.629 nan 8.360 nan 0.000 0.415 18 L N 2.503 123.768 121.223 0.070 0.000 2.365 18 L HA 0.510 4.853 4.340 0.004 0.000 0.273 18 L C -1.245 175.582 176.870 -0.072 0.000 1.000 18 L CA -0.597 54.248 54.840 0.008 0.000 0.819 18 L CB 1.559 43.637 42.059 0.032 0.000 1.284 18 L HN 0.222 nan 8.230 nan 0.000 0.418 19 D N 3.726 124.039 120.400 -0.144 0.000 2.391 19 D HA 0.634 5.276 4.640 0.004 0.000 0.245 19 D C -0.362 175.679 176.300 -0.431 0.000 1.069 19 D CA -0.028 53.820 54.000 -0.253 0.000 0.831 19 D CB 2.218 42.925 40.800 -0.156 0.000 1.204 19 D HN 0.736 nan 8.370 nan 0.000 0.503 20 G N 0.570 108.866 108.800 -0.839 0.000 2.519 20 G HA2 0.494 4.456 3.960 0.004 0.000 0.307 20 G HA3 0.494 4.456 3.960 0.004 0.000 0.307 20 G C -1.408 173.032 174.900 -0.765 0.000 1.266 20 G CA -0.494 43.928 45.100 -1.129 0.000 0.970 20 G HN 0.282 nan 8.290 nan 0.000 0.481 21 D N 0.569 120.768 120.400 -0.336 0.000 2.602 21 D HA 0.397 5.040 4.640 0.004 0.000 0.245 21 D C -1.268 175.080 176.300 0.080 0.000 1.325 21 D CA -0.258 53.706 54.000 -0.061 0.000 0.952 21 D CB 1.949 42.718 40.800 -0.053 0.000 1.317 21 D HN 0.170 nan 8.370 nan 0.000 0.577 22 V N 4.588 124.630 119.914 0.213 0.000 2.407 22 V HA 0.300 4.423 4.120 0.004 0.000 0.291 22 V C 0.232 176.457 176.094 0.218 0.000 1.018 22 V CA -0.819 61.604 62.300 0.206 0.000 0.842 22 V CB 1.212 33.097 31.823 0.104 0.000 0.996 22 V HN 0.664 nan 8.190 nan 0.000 0.426 23 N N 4.096 122.924 118.700 0.212 0.000 2.721 23 N HA -0.223 4.520 4.740 0.004 0.000 0.249 23 N C 1.187 176.684 175.510 -0.021 0.000 1.072 23 N CA 1.865 54.998 53.050 0.138 0.000 0.710 23 N CB -1.020 37.582 38.487 0.192 0.000 0.993 23 N HN 1.460 nan 8.380 nan 0.000 0.547 24 G N -2.015 106.782 108.800 -0.005 0.000 2.199 24 G HA2 -0.329 3.633 3.960 0.004 0.000 0.254 24 G HA3 -0.329 3.633 3.960 0.004 0.000 0.254 24 G C -0.259 174.581 174.900 -0.100 0.000 0.982 24 G CA 0.325 45.379 45.100 -0.077 0.000 0.632 24 G HN 0.652 nan 8.290 nan 0.000 0.529 25 H N 1.804 120.915 119.070 0.068 0.000 2.934 25 H HA 0.303 4.862 4.556 0.004 0.000 0.273 25 H C 0.577 176.003 175.328 0.163 0.000 1.121 25 H CA 0.252 56.352 56.048 0.086 0.000 1.451 25 H CB 0.504 30.299 29.762 0.055 0.000 1.469 25 H HN 0.352 nan 8.280 nan 0.000 0.476 26 K N 4.062 124.588 120.400 0.210 0.000 2.143 26 K HA 0.376 4.699 4.320 0.004 0.000 0.272 26 K C -0.304 176.440 176.600 0.241 0.000 1.001 26 K CA -0.407 55.957 56.287 0.129 0.000 0.915 26 K CB 1.246 33.764 32.500 0.030 0.000 1.047 26 K HN 0.400 nan 8.250 nan 0.000 0.458 27 F N -2.369 117.565 119.950 -0.027 0.000 2.713 27 F HA 0.534 5.064 4.527 0.005 0.000 0.311 27 F C -1.224 174.553 175.800 -0.038 0.000 1.141 27 F CA -0.998 56.977 58.000 -0.041 0.000 0.939 27 F CB 1.289 40.236 39.000 -0.088 0.000 1.325 27 F HN 0.251 nan 8.300 nan 0.000 0.453 28 S N 0.813 116.568 115.700 0.091 0.000 2.548 28 S HA 0.845 5.317 4.470 0.004 0.000 0.286 28 S C -1.446 173.276 174.600 0.204 0.000 1.098 28 S CA -0.782 57.452 58.200 0.056 0.000 0.930 28 S CB 2.104 65.325 63.200 0.034 0.000 1.070 28 S HN 0.656 nan 8.310 nan 0.000 0.480 29 V N 1.894 121.924 119.914 0.194 0.000 2.709 29 V HA 0.634 4.756 4.120 0.004 0.000 0.308 29 V C -0.530 175.718 176.094 0.255 0.000 1.062 29 V CA -0.578 61.894 62.300 0.288 0.000 0.901 29 V CB 2.152 34.187 31.823 0.353 0.000 1.003 29 V HN 0.868 nan 8.190 nan 0.000 0.425 30 S N 2.239 118.102 115.700 0.272 0.000 2.519 30 S HA 0.820 5.293 4.470 0.004 0.000 0.309 30 S C 0.140 174.865 174.600 0.209 0.000 1.100 30 S CA -0.498 57.822 58.200 0.200 0.000 1.059 30 S CB 1.770 65.040 63.200 0.117 0.000 1.008 30 S HN 1.119 nan 8.310 nan 0.000 0.478 31 G N 1.714 110.599 108.800 0.142 0.000 2.482 31 G HA2 0.710 4.673 3.960 0.004 0.000 0.317 31 G HA3 0.710 4.673 3.960 0.004 0.000 0.317 31 G C -1.406 173.370 174.900 -0.207 0.000 1.241 31 G CA -0.643 44.349 45.100 -0.180 0.000 0.967 31 G HN 0.585 nan 8.290 nan 0.000 0.482 32 E N -0.316 119.698 120.200 -0.310 0.000 2.314 32 E HA 0.687 5.040 4.350 0.004 0.000 0.272 32 E C -0.013 176.425 176.600 -0.270 0.000 0.884 32 E CA -0.723 55.547 56.400 -0.218 0.000 0.753 32 E CB 2.677 32.291 29.700 -0.143 0.000 1.213 32 E HN 0.892 nan 8.360 nan 0.000 0.432 33 G N 1.594 110.266 108.800 -0.213 0.000 2.441 33 G HA2 0.335 4.298 3.960 0.004 0.000 0.225 33 G HA3 0.335 4.298 3.960 0.004 0.000 0.225 33 G C -1.633 173.153 174.900 -0.191 0.000 1.200 33 G CA -0.604 44.369 45.100 -0.211 0.000 0.947 33 G HN 0.572 nan 8.290 nan 0.000 0.484 34 E N -1.422 118.642 120.200 -0.227 0.000 2.412 34 E HA 0.634 4.986 4.350 0.004 0.000 0.279 34 E C -0.550 175.816 176.600 -0.390 0.000 0.984 34 E CA -0.919 55.334 56.400 -0.244 0.000 0.788 34 E CB 1.899 31.516 29.700 -0.140 0.000 1.277 34 E HN 1.237 nan 8.360 nan 0.000 0.455 35 G N 0.313 108.776 108.800 -0.562 0.000 2.571 35 G HA2 0.490 4.452 3.960 0.004 0.000 0.304 35 G HA3 0.490 4.452 3.960 0.004 0.000 0.304 35 G C -1.642 173.170 174.900 -0.147 0.000 1.314 35 G CA -0.497 44.143 45.100 -0.768 0.000 0.975 35 G HN 0.436 nan 8.290 nan 0.000 0.485 36 D N 0.999 121.452 120.400 0.088 0.000 2.346 36 D HA 0.456 5.098 4.640 0.004 0.000 0.255 36 D C 1.111 177.615 176.300 0.341 0.000 1.276 36 D CA -0.076 54.092 54.000 0.280 0.000 0.941 36 D CB 1.292 42.257 40.800 0.275 0.000 1.199 36 D HN 0.385 nan 8.370 nan 0.000 0.537 37 A N 2.068 125.146 122.820 0.430 0.000 2.070 37 A HA -0.115 4.208 4.320 0.004 0.000 0.220 37 A C 1.976 179.637 177.584 0.129 0.000 1.159 37 A CA 1.487 53.708 52.037 0.306 0.000 0.656 37 A CB -0.348 18.803 19.000 0.252 0.000 0.800 37 A HN 0.525 nan 8.150 nan 0.000 0.453 38 T N -1.186 113.383 114.554 0.024 0.000 2.778 38 T HA -0.175 4.178 4.350 0.004 0.000 0.269 38 T C 0.851 175.276 174.700 -0.460 0.000 1.050 38 T CA 1.885 63.806 62.100 -0.299 0.000 1.137 38 T CB -0.395 68.153 68.868 -0.532 0.000 0.860 38 T HN 0.709 nan 8.240 nan 0.000 0.468 39 Y N -0.649 119.743 120.300 0.154 0.000 2.588 39 Y HA 0.469 5.022 4.550 0.004 0.000 0.247 39 Y C 1.596 177.634 175.900 0.230 0.000 1.157 39 Y CA -0.690 57.513 58.100 0.172 0.000 1.215 39 Y CB 0.106 38.677 38.460 0.185 0.000 1.245 39 Y HN 0.178 nan 8.280 nan 0.000 0.534 40 G N 1.483 110.450 108.800 0.278 0.000 2.249 40 G HA2 -0.346 3.616 3.960 0.004 0.000 0.273 40 G HA3 -0.346 3.616 3.960 0.004 0.000 0.273 40 G C 0.113 175.135 174.900 0.203 0.000 1.036 40 G CA 0.484 45.726 45.100 0.237 0.000 0.824 40 G HN 0.359 nan 8.290 nan 0.000 0.504 41 K N -0.264 120.223 120.400 0.144 0.000 2.244 41 K HA 0.742 5.064 4.320 0.004 0.000 0.260 41 K C -0.150 176.333 176.600 -0.195 0.000 0.951 41 K CA -0.924 55.278 56.287 -0.141 0.000 0.826 41 K CB 0.734 33.221 32.500 -0.021 0.000 1.108 41 K HN 0.162 nan 8.250 nan 0.000 0.433 42 L N 3.072 124.101 121.223 -0.324 0.000 2.386 42 L HA 0.486 4.829 4.340 0.004 0.000 0.271 42 L C -0.611 176.090 176.870 -0.281 0.000 0.993 42 L CA -0.846 53.819 54.840 -0.292 0.000 0.819 42 L CB 2.271 44.200 42.059 -0.216 0.000 1.294 42 L HN 0.743 nan 8.230 nan 0.000 0.414 43 T N 1.261 115.668 114.554 -0.244 0.000 2.881 43 T HA 0.813 5.166 4.350 0.004 0.000 0.291 43 T C -0.737 173.836 174.700 -0.212 0.000 0.990 43 T CA -0.633 61.347 62.100 -0.200 0.000 0.976 43 T CB 1.310 70.078 68.868 -0.167 0.000 0.970 43 T HN 0.327 nan 8.240 nan 0.000 0.438 44 L N 1.776 122.870 121.223 -0.215 0.000 2.434 44 L HA 0.678 5.021 4.340 0.004 0.000 0.260 44 L C -0.590 176.052 176.870 -0.380 0.000 0.983 44 L CA -0.983 53.640 54.840 -0.361 0.000 0.820 44 L CB 2.854 44.632 42.059 -0.469 0.000 1.361 44 L HN 0.642 nan 8.230 nan 0.000 0.410 45 K N 1.794 121.910 120.400 -0.474 0.000 2.376 45 K HA 0.630 4.953 4.320 0.004 0.000 0.257 45 K C -1.769 174.541 176.600 -0.484 0.000 0.939 45 K CA -0.394 55.690 56.287 -0.338 0.000 0.809 45 K CB 1.102 33.497 32.500 -0.176 0.000 1.121 45 K HN 0.316 nan 8.250 nan 0.000 0.425 46 F N 4.540 124.451 119.950 -0.066 0.000 2.480 46 F HA 0.524 5.053 4.527 0.004 0.000 0.329 46 F C 0.097 175.921 175.800 0.041 0.000 1.091 46 F CA -0.832 57.171 58.000 0.005 0.000 0.972 46 F CB 1.377 40.402 39.000 0.041 0.000 1.150 46 F HN 0.226 nan 8.300 nan 0.000 0.467 47 I N 2.249 123.040 120.570 0.368 0.000 2.545 47 I HA 0.248 4.421 4.170 0.004 0.000 0.292 47 I C -0.940 175.459 176.117 0.471 0.000 1.040 47 I CA -0.782 60.734 61.300 0.360 0.000 1.068 47 I CB 1.943 40.054 38.000 0.185 0.000 1.251 47 I HN 0.588 nan 8.210 nan 0.000 0.424 48 C N 5.046 124.658 119.300 0.520 0.000 2.442 48 C HA 0.228 4.690 4.460 0.004 0.000 0.362 48 C C 1.775 176.893 174.990 0.215 0.000 1.242 48 C CA -0.083 59.132 59.018 0.327 0.000 1.741 48 C CB -0.682 27.182 27.740 0.208 0.000 2.378 48 C HN 0.966 nan 8.230 nan 0.000 0.549 49 T N 0.784 115.444 114.554 0.178 0.000 3.100 49 T HA -0.040 4.313 4.350 0.004 0.000 0.253 49 T C 1.225 175.983 174.700 0.098 0.000 1.118 49 T CA 1.134 63.308 62.100 0.124 0.000 1.058 49 T CB -0.330 68.601 68.868 0.104 0.000 0.953 49 T HN 0.839 nan 8.240 nan 0.000 0.515 50 T N -2.476 112.143 114.554 0.109 0.000 3.040 50 T HA 0.628 4.980 4.350 0.004 0.000 0.250 50 T C 1.253 175.995 174.700 0.071 0.000 1.058 50 T CA 0.239 62.391 62.100 0.087 0.000 0.988 50 T CB 0.351 69.282 68.868 0.105 0.000 0.993 50 T HN 0.762 nan 8.240 nan 0.000 0.519 51 G N 1.223 110.065 108.800 0.070 0.000 2.249 51 G HA2 0.112 4.074 3.960 0.004 0.000 0.089 51 G HA3 0.112 4.074 3.960 0.004 0.000 0.089 51 G C -1.653 173.267 174.900 0.033 0.000 1.206 51 G CA -0.953 44.175 45.100 0.046 0.000 1.190 51 G HN 0.245 nan 8.290 nan 0.000 0.454 52 K N 0.690 121.083 120.400 -0.011 0.000 2.249 52 K HA 0.499 4.821 4.320 0.004 0.000 0.280 52 K C -0.079 176.432 176.600 -0.148 0.000 1.033 52 K CA -0.585 55.666 56.287 -0.060 0.000 0.946 52 K CB 1.511 33.957 32.500 -0.091 0.000 1.005 52 K HN 0.446 nan 8.250 nan 0.000 0.469 53 L N 6.612 127.691 121.223 -0.239 0.000 2.462 53 L HA 0.084 4.427 4.340 0.004 0.000 0.272 53 L C -1.388 175.208 176.870 -0.456 0.000 1.166 53 L CA -0.709 53.824 54.840 -0.512 0.000 0.880 53 L CB 0.597 42.139 42.059 -0.862 0.000 1.142 53 L HN 0.487 nan 8.230 nan 0.000 0.473 54 P HA 0.018 nan 4.420 nan 0.000 0.249 54 P C -0.397 176.639 177.300 -0.439 0.000 1.229 54 P CA 0.445 63.281 63.100 -0.439 0.000 0.788 54 P CB 0.076 31.485 31.700 -0.485 0.000 1.072 55 V N -5.090 114.469 119.914 -0.591 0.000 3.074 55 V HA 0.711 4.833 4.120 0.004 0.000 0.314 55 V C -3.163 172.615 176.094 -0.527 0.000 1.117 55 V CA -3.395 58.520 62.300 -0.641 0.000 1.014 55 V CB 1.361 32.855 31.823 -0.548 0.000 1.057 55 V HN -0.350 nan 8.190 nan 0.000 0.438 56 P HA 0.189 nan 4.420 nan 0.000 0.271 56 P C -0.135 177.104 177.300 -0.101 0.000 1.216 56 P CA 0.236 63.226 63.100 -0.184 0.000 0.771 56 P CB 0.372 31.977 31.700 -0.159 0.000 0.864 57 W N 4.475 125.798 121.300 0.038 0.000 2.321 57 W HA -0.155 4.508 4.660 0.004 0.000 0.306 57 W C -0.651 175.901 176.519 0.055 0.000 1.217 57 W CA 1.499 58.877 57.345 0.056 0.000 1.257 57 W CB -2.400 27.170 29.460 0.183 0.000 1.145 57 W HN 0.551 nan 8.180 nan 0.000 0.509 58 P HA -0.180 nan 4.420 nan 0.000 0.219 58 P C 1.556 179.074 177.300 0.364 0.000 1.146 58 P CA 2.600 65.903 63.100 0.338 0.000 0.808 58 P CB -0.531 31.366 31.700 0.328 0.000 0.779 59 T N -3.862 110.779 114.554 0.145 0.000 3.072 59 T HA -0.009 4.344 4.350 0.004 0.000 0.266 59 T C 1.426 176.412 174.700 0.478 0.000 1.127 59 T CA 0.775 63.047 62.100 0.287 0.000 1.107 59 T CB -0.911 68.031 68.868 0.124 0.000 0.910 59 T HN 0.088 nan 8.240 nan 0.000 0.513 60 L N 0.200 121.599 121.223 0.293 0.000 2.616 60 L HA 0.268 4.611 4.340 0.004 0.000 0.229 60 L C 2.393 179.346 176.870 0.140 0.000 1.110 60 L CA -0.126 54.839 54.840 0.208 0.000 0.884 60 L CB 0.001 42.102 42.059 0.070 0.000 1.115 60 L HN 0.120 nan 8.230 nan 0.000 0.481 61 V N 0.526 120.526 119.914 0.143 0.000 2.332 61 V HA -0.293 3.829 4.120 0.004 0.000 0.248 61 V C 2.757 178.864 176.094 0.022 0.000 1.055 61 V CA 2.686 64.949 62.300 -0.062 0.000 1.038 61 V CB -0.776 30.815 31.823 -0.388 0.000 0.651 61 V HN 0.669 nan 8.190 nan 0.000 0.450 62 T N -3.660 111.019 114.554 0.208 0.000 2.995 62 T HA -0.148 4.204 4.350 0.004 0.000 0.269 62 T C 1.714 176.555 174.700 0.235 0.000 1.091 62 T CA 1.681 63.925 62.100 0.240 0.000 1.128 62 T CB -0.429 68.670 68.868 0.386 0.000 0.891 62 T HN 0.445 nan 8.240 nan 0.000 0.492 63 T N 1.951 116.640 114.554 0.226 0.000 2.812 63 T HA 0.261 4.613 4.350 0.004 0.000 0.264 63 T C 0.953 175.718 174.700 0.108 0.000 1.042 63 T CA 0.471 62.675 62.100 0.173 0.000 1.140 63 T CB -0.337 68.626 68.868 0.159 0.000 0.870 63 T HN 0.316 nan 8.240 nan 0.000 0.445 69 Q N 0.382 120.119 119.800 -0.105 0.000 2.488 69 Q HA -0.051 4.292 4.340 0.004 0.000 0.211 69 Q C 2.083 177.776 176.000 -0.512 0.000 0.967 69 Q CA 1.647 57.173 55.803 -0.461 0.000 0.926 69 Q CB 0.046 28.179 28.738 -1.007 0.000 0.992 69 Q HN 1.126 nan 8.270 nan 0.000 0.506 70 C N -1.450 117.688 119.300 -0.270 0.000 2.430 70 C HA -0.010 4.453 4.460 0.004 0.000 0.288 70 C C 1.574 176.156 174.990 -0.680 0.000 1.448 70 C CA -0.250 58.519 59.018 -0.414 0.000 1.784 70 C CB -1.346 26.137 27.740 -0.428 0.000 1.776 70 C HN 0.257 nan 8.230 nan 0.000 0.547 71 F N 2.080 121.954 119.950 -0.126 0.000 2.732 71 F HA 0.225 4.755 4.527 0.004 0.000 0.303 71 F C 1.539 177.330 175.800 -0.015 0.000 1.110 71 F CA -0.077 57.902 58.000 -0.036 0.000 1.355 71 F CB -0.517 38.508 39.000 0.042 0.000 1.081 71 F HN 0.027 nan 8.300 nan 0.000 0.565 72 S N 0.937 116.679 115.700 0.071 0.000 2.563 72 S HA 0.029 4.502 4.470 0.004 0.000 0.284 72 S C 0.580 175.265 174.600 0.141 0.000 1.331 72 S CA -0.485 57.771 58.200 0.093 0.000 1.047 72 S CB 0.450 63.710 63.200 0.099 0.000 0.859 72 S HN 0.285 nan 8.310 nan 0.000 0.514 73 R N 2.038 122.587 120.500 0.081 0.000 2.210 73 R HA 0.158 4.501 4.340 0.004 0.000 0.338 73 R C -1.509 174.780 176.300 -0.017 0.000 1.062 73 R CA -0.173 55.968 56.100 0.068 0.000 0.902 73 R CB 0.076 30.409 30.300 0.055 0.000 1.050 73 R HN 0.559 nan 8.270 nan 0.000 0.461 74 Y N 6.256 126.533 120.300 -0.038 0.000 2.383 74 Y HA 0.268 4.821 4.550 0.004 0.000 0.344 74 Y C -1.648 174.199 175.900 -0.089 0.000 0.986 74 Y CA -2.267 55.789 58.100 -0.073 0.000 1.175 74 Y CB 1.050 39.467 38.460 -0.071 0.000 1.152 74 Y HN 0.589 nan 8.280 nan 0.000 0.511 75 P HA -0.084 nan 4.420 nan 0.000 0.266 75 P C 0.560 177.835 177.300 -0.042 0.000 1.193 75 P CA 0.293 63.363 63.100 -0.049 0.000 0.770 75 P CB 0.845 32.473 31.700 -0.120 0.000 0.836 76 D N 1.227 121.647 120.400 0.034 0.000 2.149 76 D HA -0.275 4.368 4.640 0.004 0.000 0.194 76 D C 1.534 177.858 176.300 0.041 0.000 1.001 76 D CA 1.404 55.430 54.000 0.042 0.000 0.849 76 D CB -0.185 40.654 40.800 0.065 0.000 0.939 76 D HN 0.590 nan 8.370 nan 0.000 0.449 77 H N -0.625 118.466 119.070 0.035 0.000 2.559 77 H HA 0.015 4.573 4.556 0.005 0.000 0.273 77 H C 1.155 176.531 175.328 0.081 0.000 1.000 77 H CA 0.614 56.687 56.048 0.042 0.000 1.195 77 H CB -0.286 29.494 29.762 0.030 0.000 1.368 77 H HN 0.332 nan 8.280 nan 0.000 0.592 78 M N 1.444 120.841 119.600 -0.338 0.000 2.346 78 M HA 0.097 4.579 4.480 0.004 0.000 0.280 78 M C 1.907 178.249 176.300 0.070 0.000 1.075 78 M CA -0.108 55.154 55.300 -0.063 0.000 0.989 78 M CB 0.535 33.020 32.600 -0.190 0.000 1.447 78 M HN 0.190 nan 8.290 nan 0.000 0.511 79 K N 1.095 121.486 120.400 -0.015 0.000 2.211 79 K HA -0.195 4.128 4.320 0.004 0.000 0.204 79 K C 1.553 178.058 176.600 -0.158 0.000 1.047 79 K CA 1.370 57.622 56.287 -0.058 0.000 0.935 79 K CB -0.300 32.173 32.500 -0.047 0.000 0.728 79 K HN 0.488 nan 8.250 nan 0.000 0.452 80 Q N 0.257 119.917 119.800 -0.234 0.000 2.472 80 Q HA -0.098 4.245 4.340 0.004 0.000 0.208 80 Q C 0.462 176.163 176.000 -0.498 0.000 0.958 80 Q CA 0.939 56.527 55.803 -0.358 0.000 0.932 80 Q CB -0.065 28.433 28.738 -0.401 0.000 1.007 80 Q HN 0.591 nan 8.270 nan 0.000 0.508 81 H N 0.251 119.229 119.070 -0.153 0.000 2.594 81 H HA 0.187 4.745 4.556 0.004 0.000 0.279 81 H C -0.450 174.696 175.328 -0.303 0.000 1.042 81 H CA -0.162 55.786 56.048 -0.167 0.000 1.177 81 H CB 0.663 30.295 29.762 -0.217 0.000 1.524 81 H HN 0.221 nan 8.280 nan 0.000 0.537 82 D N 0.979 121.096 120.400 -0.472 0.000 2.522 82 D HA -0.047 4.596 4.640 0.004 0.000 0.218 82 D C 1.074 177.140 176.300 -0.390 0.000 1.149 82 D CA -0.544 52.962 54.000 -0.824 0.000 0.981 82 D CB -0.399 39.771 40.800 -1.050 0.000 1.041 82 D HN 0.061 nan 8.370 nan 0.000 0.518 83 F N 3.166 122.840 119.950 -0.459 0.000 2.095 83 F HA -0.196 4.333 4.527 0.003 0.000 0.298 83 F C 1.198 176.769 175.800 -0.380 0.000 1.104 83 F CA 1.545 59.272 58.000 -0.456 0.000 1.232 83 F CB -0.276 38.335 39.000 -0.648 0.000 0.987 83 F HN 0.212 nan 8.300 nan 0.000 0.475 84 F N 1.047 120.854 119.950 -0.237 0.000 2.095 84 F HA -0.158 4.372 4.527 0.004 0.000 0.298 84 F C 2.402 178.059 175.800 -0.239 0.000 1.104 84 F CA 1.865 59.716 58.000 -0.248 0.000 1.232 84 F CB -1.055 37.913 39.000 -0.054 0.000 0.987 84 F HN -0.122 nan 8.300 nan 0.000 0.475 85 K N 0.177 120.487 120.400 -0.150 0.000 2.155 85 K HA -0.102 4.220 4.320 0.004 0.000 0.203 85 K C 2.257 178.801 176.600 -0.093 0.000 1.052 85 K CA 1.375 57.544 56.287 -0.197 0.000 0.948 85 K CB -0.397 31.905 32.500 -0.330 0.000 0.728 85 K HN 0.322 nan 8.250 nan 0.000 0.448 86 S N 0.873 116.442 115.700 -0.218 0.000 2.442 86 S HA -0.081 4.391 4.470 0.004 0.000 0.236 86 S C 2.065 176.547 174.600 -0.198 0.000 1.007 86 S CA 0.932 59.013 58.200 -0.198 0.000 0.965 86 S CB -0.105 62.957 63.200 -0.231 0.000 0.773 86 S HN 0.265 nan 8.310 nan 0.000 0.504 87 A N 0.971 123.618 122.820 -0.287 0.000 2.208 87 A HA 0.405 4.728 4.320 0.004 0.000 0.209 87 A C 0.974 178.561 177.584 0.004 0.000 1.161 87 A CA 0.132 52.060 52.037 -0.181 0.000 0.782 87 A CB -0.326 18.529 19.000 -0.241 0.000 0.816 87 A HN 0.485 nan 8.150 nan 0.000 0.477 88 M N -0.008 119.639 119.600 0.078 0.000 2.288 88 M HA 0.238 4.720 4.480 0.004 0.000 0.334 88 M C -1.721 174.622 176.300 0.072 0.000 1.150 88 M CA -2.499 52.910 55.300 0.180 0.000 1.118 88 M CB 0.246 33.104 32.600 0.430 0.000 1.501 88 M HN -0.041 nan 8.290 nan 0.000 0.462 89 P HA 0.041 nan 4.420 nan 0.000 0.240 89 P C 0.434 177.819 177.300 0.142 0.000 1.190 89 P CA 0.822 64.001 63.100 0.130 0.000 0.781 89 P CB 0.336 32.003 31.700 -0.055 0.000 0.931 90 E N 0.417 120.660 120.200 0.072 0.000 2.150 90 E HA 0.163 4.515 4.350 0.004 0.000 0.193 90 E C 1.395 178.025 176.600 0.050 0.000 0.985 90 E CA 1.287 57.719 56.400 0.054 0.000 0.814 90 E CB -0.696 29.026 29.700 0.037 0.000 0.752 90 E HN 0.334 nan 8.360 nan 0.000 0.466 91 G N -0.730 108.101 108.800 0.052 0.000 2.582 91 G HA2 -0.071 3.891 3.960 0.004 0.000 0.222 91 G HA3 -0.071 3.891 3.960 0.004 0.000 0.222 91 G C -1.135 173.811 174.900 0.076 0.000 1.311 91 G CA -0.525 44.564 45.100 -0.019 0.000 0.915 91 G HN 0.264 nan 8.290 nan 0.000 0.528 92 Y N -3.183 117.174 120.300 0.094 0.000 2.597 92 Y HA 0.756 5.308 4.550 0.003 0.000 0.340 92 Y C -0.155 175.826 175.900 0.134 0.000 1.097 92 Y CA -1.564 56.620 58.100 0.140 0.000 1.037 92 Y CB 1.030 39.633 38.460 0.239 0.000 1.305 92 Y HN 0.755 nan 8.280 nan 0.000 0.463 93 V N 2.517 122.642 119.914 0.351 0.000 2.439 93 V HA 0.388 4.510 4.120 0.004 0.000 0.282 93 V C -0.471 175.815 176.094 0.319 0.000 1.039 93 V CA -0.482 61.971 62.300 0.254 0.000 0.913 93 V CB 1.192 33.109 31.823 0.156 0.000 0.983 93 V HN 0.832 nan 8.190 nan 0.000 0.460 94 Q N 3.559 123.529 119.800 0.283 0.000 2.325 94 Q HA 0.510 4.853 4.340 0.004 0.000 0.270 94 Q C -1.022 175.066 176.000 0.147 0.000 1.020 94 Q CA -0.512 55.443 55.803 0.254 0.000 0.785 94 Q CB 1.765 30.714 28.738 0.353 0.000 1.259 94 Q HN 0.817 nan 8.270 nan 0.000 0.452 95 E N 1.726 121.977 120.200 0.085 0.000 2.199 95 E HA 0.792 5.144 4.350 0.004 0.000 0.269 95 E C -1.512 175.097 176.600 0.015 0.000 0.899 95 E CA -0.755 55.673 56.400 0.047 0.000 0.772 95 E CB 2.137 31.849 29.700 0.020 0.000 1.155 95 E HN 0.641 nan 8.360 nan 0.000 0.408 96 A N 1.953 124.796 122.820 0.037 0.000 2.539 96 A HA 0.720 5.043 4.320 0.004 0.000 0.296 96 A C -0.923 176.679 177.584 0.029 0.000 1.073 96 A CA -0.696 51.352 52.037 0.018 0.000 0.700 96 A CB 2.051 21.094 19.000 0.070 0.000 1.296 96 A HN 0.446 nan 8.150 nan 0.000 0.405 97 T N 1.777 116.335 114.554 0.008 0.000 2.809 97 T HA 0.563 4.916 4.350 0.004 0.000 0.284 97 T C -0.635 173.982 174.700 -0.138 0.000 0.992 97 T CA 0.085 62.184 62.100 -0.000 0.000 0.957 97 T CB 0.324 69.219 68.868 0.046 0.000 0.942 97 T HN 0.418 nan 8.240 nan 0.000 0.439 98 I N 2.850 123.295 120.570 -0.209 0.000 2.359 98 I HA 0.302 4.475 4.170 0.004 0.000 0.284 98 I C 0.096 175.925 176.117 -0.479 0.000 1.018 98 I CA -0.537 60.428 61.300 -0.558 0.000 1.173 98 I CB 1.388 38.990 38.000 -0.663 0.000 1.326 98 I HN 0.482 nan 8.210 nan 0.000 0.462 99 S N 6.396 121.808 115.700 -0.479 0.000 2.420 99 S HA 0.479 4.952 4.470 0.004 0.000 0.313 99 S C -0.377 173.991 174.600 -0.386 0.000 1.079 99 S CA -0.480 57.531 58.200 -0.316 0.000 1.104 99 S CB 0.141 63.222 63.200 -0.197 0.000 0.969 99 S HN 0.250 nan 8.310 nan 0.000 0.471 100 F N 2.955 122.810 119.950 -0.157 0.000 2.445 100 F HA 0.266 4.796 4.527 0.004 0.000 0.359 100 F C 0.936 176.685 175.800 -0.085 0.000 1.101 100 F CA -0.660 57.288 58.000 -0.086 0.000 1.177 100 F CB 0.594 39.575 39.000 -0.032 0.000 1.110 100 F HN 0.389 nan 8.300 nan 0.000 0.522 101 K N 3.917 124.364 120.400 0.078 0.000 2.484 101 K HA -0.079 4.244 4.320 0.004 0.000 0.280 101 K C 0.070 176.696 176.600 0.042 0.000 1.013 101 K CA 0.267 56.572 56.287 0.031 0.000 1.029 101 K CB 0.188 32.703 32.500 0.024 0.000 0.902 101 K HN 0.732 nan 8.250 nan 0.000 0.481 102 D N 1.643 122.046 120.400 0.005 0.000 3.012 102 D HA -0.207 4.435 4.640 0.004 0.000 0.222 102 D C -0.467 175.826 176.300 -0.012 0.000 1.167 102 D CA 1.468 55.466 54.000 -0.003 0.000 0.854 102 D CB -0.579 40.227 40.800 0.010 0.000 1.107 102 D HN 0.735 nan 8.370 nan 0.000 0.421 103 D N -2.156 118.225 120.400 -0.032 0.000 3.057 103 D HA 0.546 5.189 4.640 0.004 0.000 0.328 103 D C 0.688 176.810 176.300 -0.297 0.000 1.317 103 D CA 0.256 54.198 54.000 -0.096 0.000 0.973 103 D CB 0.520 41.323 40.800 0.004 0.000 1.424 103 D HN 0.002 nan 8.370 nan 0.000 0.569 104 G N -0.792 107.524 108.800 -0.808 0.000 2.516 104 G HA2 0.484 4.447 3.960 0.004 0.000 0.276 104 G HA3 0.484 4.447 3.960 0.004 0.000 0.276 104 G C -0.483 173.889 174.900 -0.880 0.000 1.390 104 G CA -0.233 44.051 45.100 -1.361 0.000 1.050 104 G HN 0.674 nan 8.290 nan 0.000 0.519 105 N N -2.897 115.457 118.700 -0.577 0.000 2.242 105 N HA 0.472 5.215 4.740 0.004 0.000 0.292 105 N C -1.837 173.919 175.510 0.410 0.000 1.125 105 N CA -0.840 52.211 53.050 0.002 0.000 0.783 105 N CB 1.638 40.106 38.487 -0.031 0.000 1.558 105 N HN 0.323 nan 8.380 nan 0.000 0.472 106 Y N 0.160 120.678 120.300 0.363 0.000 2.361 106 Y HA 0.501 5.054 4.550 0.004 0.000 0.332 106 Y C 0.096 176.068 175.900 0.120 0.000 1.101 106 Y CA -0.987 57.279 58.100 0.277 0.000 1.137 106 Y CB 1.480 40.114 38.460 0.290 0.000 1.207 106 Y HN 0.369 nan 8.280 nan 0.000 0.463 107 K N 2.055 122.613 120.400 0.263 0.000 2.345 107 K HA 0.583 4.906 4.320 0.004 0.000 0.255 107 K C -0.624 176.042 176.600 0.111 0.000 0.934 107 K CA -0.667 55.707 56.287 0.145 0.000 0.801 107 K CB 2.116 34.678 32.500 0.104 0.000 1.137 107 K HN 0.791 nan 8.250 nan 0.000 0.424 108 T N -0.245 114.364 114.554 0.093 0.000 2.907 108 T HA 0.556 4.909 4.350 0.004 0.000 0.292 108 T C -0.640 174.098 174.700 0.064 0.000 1.043 108 T CA -1.028 61.115 62.100 0.072 0.000 1.003 108 T CB 2.228 71.151 68.868 0.092 0.000 1.084 108 T HN 0.587 nan 8.240 nan 0.000 0.483 109 R N 0.798 121.330 120.500 0.053 0.000 2.538 109 R HA 0.715 5.057 4.340 0.004 0.000 0.292 109 R C -1.662 174.674 176.300 0.060 0.000 1.008 109 R CA -0.617 55.517 56.100 0.058 0.000 0.896 109 R CB 1.642 31.969 30.300 0.044 0.000 1.187 109 R HN 1.053 nan 8.270 nan 0.000 0.440 110 A N 3.434 126.305 122.820 0.084 0.000 2.498 110 A HA 0.541 4.863 4.320 0.004 0.000 0.298 110 A C -1.351 176.282 177.584 0.081 0.000 1.075 110 A CA -0.742 51.343 52.037 0.081 0.000 0.714 110 A CB 1.906 20.970 19.000 0.106 0.000 1.299 110 A HN 0.764 nan 8.150 nan 0.000 0.407 111 E N 0.501 120.727 120.200 0.043 0.000 2.176 111 E HA 0.530 4.883 4.350 0.004 0.000 0.267 111 E C -1.461 175.104 176.600 -0.058 0.000 0.893 111 E CA -0.623 55.783 56.400 0.009 0.000 0.761 111 E CB 2.227 31.932 29.700 0.009 0.000 1.133 111 E HN 0.355 nan 8.360 nan 0.000 0.409 112 V N 4.652 124.453 119.914 -0.188 0.000 2.407 112 V HA 0.434 4.557 4.120 0.004 0.000 0.291 112 V C -0.244 175.645 176.094 -0.343 0.000 1.018 112 V CA -0.617 61.493 62.300 -0.315 0.000 0.842 112 V CB 0.983 32.472 31.823 -0.556 0.000 0.996 112 V HN 0.664 nan 8.190 nan 0.000 0.426 113 K N 3.256 123.533 120.400 -0.205 0.000 2.578 113 K HA 0.615 4.937 4.320 0.004 0.000 0.287 113 K C -1.563 174.960 176.600 -0.128 0.000 1.010 113 K CA -0.916 55.303 56.287 -0.112 0.000 0.889 113 K CB 1.656 34.135 32.500 -0.034 0.000 1.514 113 K HN 0.204 nan 8.250 nan 0.000 0.424 114 F N 1.569 121.495 119.950 -0.039 0.000 2.443 114 F HA 0.204 4.734 4.527 0.004 0.000 0.353 114 F C 0.369 176.153 175.800 -0.026 0.000 1.101 114 F CA 0.180 58.159 58.000 -0.036 0.000 1.226 114 F CB 1.043 40.008 39.000 -0.060 0.000 1.140 114 F HN 0.307 nan 8.300 nan 0.000 0.557 115 E N 3.108 123.383 120.200 0.124 0.000 2.149 115 E HA 0.358 4.710 4.350 0.004 0.000 0.255 115 E C 0.730 177.392 176.600 0.103 0.000 0.888 115 E CA 0.022 56.473 56.400 0.085 0.000 0.742 115 E CB 1.152 30.873 29.700 0.036 0.000 1.164 115 E HN 0.826 nan 8.360 nan 0.000 0.422 116 G N 4.752 113.609 108.800 0.094 0.000 2.622 116 G HA2 -0.343 3.619 3.960 0.004 0.000 0.307 116 G HA3 -0.343 3.619 3.960 0.004 0.000 0.307 116 G C 0.354 175.329 174.900 0.126 0.000 1.226 116 G CA 0.405 45.547 45.100 0.071 0.000 0.997 116 G HN 0.545 nan 8.290 nan 0.000 0.551 117 D N 1.427 121.893 120.400 0.111 0.000 2.342 117 D HA 0.271 4.913 4.640 0.004 0.000 0.221 117 D C 0.667 177.133 176.300 0.278 0.000 1.101 117 D CA 0.795 54.888 54.000 0.155 0.000 0.837 117 D CB 0.248 41.079 40.800 0.051 0.000 0.938 117 D HN 0.297 nan 8.370 nan 0.000 0.508 118 T N 1.474 116.156 114.554 0.214 0.000 2.794 118 T HA 0.230 4.583 4.350 0.004 0.000 0.280 118 T C -0.025 174.594 174.700 -0.135 0.000 0.987 118 T CA -0.607 61.533 62.100 0.067 0.000 0.993 118 T CB 2.083 70.966 68.868 0.025 0.000 0.939 118 T HN -0.066 nan 8.240 nan 0.000 0.449 119 L N 5.266 126.305 121.223 -0.308 0.000 2.281 119 L HA 0.500 4.843 4.340 0.004 0.000 0.285 119 L C -0.898 175.863 176.870 -0.182 0.000 1.074 119 L CA -0.148 54.391 54.840 -0.502 0.000 0.817 119 L CB 0.530 42.394 42.059 -0.325 0.000 1.168 119 L HN 0.397 nan 8.230 nan 0.000 0.434 120 V N 5.324 125.134 119.914 -0.172 0.000 2.495 120 V HA 0.387 4.510 4.120 0.004 0.000 0.298 120 V C -0.137 175.924 176.094 -0.055 0.000 1.031 120 V CA -0.867 61.390 62.300 -0.072 0.000 0.871 120 V CB 1.923 33.716 31.823 -0.049 0.000 0.988 120 V HN 0.777 nan 8.190 nan 0.000 0.432 121 N N 4.038 122.739 118.700 0.001 0.000 2.518 121 N HA 0.368 5.111 4.740 0.004 0.000 0.254 121 N C -0.631 174.905 175.510 0.043 0.000 0.979 121 N CA -0.460 52.606 53.050 0.026 0.000 0.930 121 N CB 1.041 39.574 38.487 0.076 0.000 1.152 121 N HN 0.576 nan 8.380 nan 0.000 0.505 122 R N 3.636 124.151 120.500 0.026 0.000 2.229 122 R HA 0.520 4.863 4.340 0.004 0.000 0.332 122 R C -0.532 175.787 176.300 0.031 0.000 0.989 122 R CA -0.513 55.604 56.100 0.028 0.000 0.842 122 R CB 0.884 31.192 30.300 0.014 0.000 1.119 122 R HN 0.536 nan 8.270 nan 0.000 0.456 123 I N 1.662 122.249 120.570 0.029 0.000 2.608 123 I HA 0.300 4.473 4.170 0.004 0.000 0.295 123 I C -0.357 175.752 176.117 -0.014 0.000 1.049 123 I CA -0.716 60.597 61.300 0.023 0.000 1.063 123 I CB 2.529 40.551 38.000 0.037 0.000 1.248 123 I HN 0.372 nan 8.210 nan 0.000 0.424 124 E N 5.414 125.604 120.200 -0.017 0.000 2.187 124 E HA 0.634 4.987 4.350 0.004 0.000 0.268 124 E C -1.334 175.233 176.600 -0.054 0.000 0.896 124 E CA -0.750 55.618 56.400 -0.053 0.000 0.766 124 E CB 3.016 32.695 29.700 -0.036 0.000 1.142 124 E HN 0.388 nan 8.360 nan 0.000 0.408 125 L N 2.954 124.107 121.223 -0.116 0.000 2.362 125 L HA 0.531 4.873 4.340 0.004 0.000 0.275 125 L C -1.281 175.524 176.870 -0.110 0.000 0.998 125 L CA -0.603 54.169 54.840 -0.114 0.000 0.820 125 L CB 1.116 43.057 42.059 -0.196 0.000 1.270 125 L HN 0.374 nan 8.230 nan 0.000 0.415 126 K N 3.511 123.903 120.400 -0.013 0.000 2.413 126 K HA 0.714 5.037 4.320 0.004 0.000 0.257 126 K C -0.784 175.917 176.600 0.170 0.000 0.946 126 K CA -0.536 55.776 56.287 0.041 0.000 0.823 126 K CB 1.824 34.353 32.500 0.049 0.000 1.109 126 K HN 0.749 nan 8.250 nan 0.000 0.427 127 G N 4.700 113.643 108.800 0.239 0.000 2.461 127 G HA2 0.658 4.621 3.960 0.004 0.000 0.323 127 G HA3 0.658 4.621 3.960 0.004 0.000 0.323 127 G C -0.749 174.438 174.900 0.478 0.000 1.229 127 G CA -0.812 44.626 45.100 0.564 0.000 0.941 127 G HN 0.711 nan 8.290 nan 0.000 0.477 128 I N -1.504 119.319 120.570 0.423 0.000 3.074 128 I HA 0.643 4.816 4.170 0.004 0.000 0.310 128 I C -0.550 175.578 176.117 0.020 0.000 1.153 128 I CA -1.039 60.396 61.300 0.225 0.000 0.993 128 I CB 2.642 40.708 38.000 0.110 0.000 1.237 128 I HN 0.440 nan 8.210 nan 0.000 0.443 129 D N 1.549 121.960 120.400 0.019 0.000 2.870 129 D HA -0.196 4.447 4.640 0.004 0.000 0.228 129 D C -0.606 175.578 176.300 -0.193 0.000 1.147 129 D CA 1.088 55.041 54.000 -0.077 0.000 0.757 129 D CB -1.095 39.636 40.800 -0.115 0.000 1.091 129 D HN 0.428 nan 8.370 nan 0.000 0.429 130 F N 0.803 120.768 119.950 0.025 0.000 2.429 130 F HA 0.174 4.703 4.527 0.004 0.000 0.348 130 F C 1.689 177.485 175.800 -0.008 0.000 1.109 130 F CA 0.025 58.019 58.000 -0.009 0.000 1.232 130 F CB 0.649 39.635 39.000 -0.023 0.000 1.157 130 F HN -0.388 nan 8.300 nan 0.000 0.564 131 K N 2.386 122.866 120.400 0.134 0.000 2.276 131 K HA 0.079 4.401 4.320 0.004 0.000 0.283 131 K C 0.678 177.327 176.600 0.082 0.000 1.044 131 K CA -0.178 56.155 56.287 0.077 0.000 0.944 131 K CB 0.958 33.481 32.500 0.039 0.000 1.012 131 K HN 0.622 nan 8.250 nan 0.000 0.472 132 E N 1.262 121.502 120.200 0.067 0.000 2.153 132 E HA -0.203 4.150 4.350 0.004 0.000 0.194 132 E C 0.601 177.224 176.600 0.038 0.000 0.988 132 E CA 1.477 57.914 56.400 0.061 0.000 0.811 132 E CB 0.131 29.865 29.700 0.057 0.000 0.746 132 E HN 0.580 nan 8.360 nan 0.000 0.466 133 D N -0.842 119.576 120.400 0.030 0.000 2.593 133 D HA 0.100 4.742 4.640 0.004 0.000 0.241 133 D C 0.556 176.864 176.300 0.013 0.000 1.257 133 D CA -0.227 53.785 54.000 0.019 0.000 0.828 133 D CB -0.206 40.605 40.800 0.019 0.000 1.049 133 D HN 0.031 nan 8.370 nan 0.000 0.490 134 G N 0.108 108.916 108.800 0.014 0.000 2.563 134 G HA2 0.041 4.003 3.960 0.004 0.000 0.283 134 G HA3 0.041 4.003 3.960 0.004 0.000 0.283 134 G C 0.894 175.780 174.900 -0.023 0.000 1.309 134 G CA -0.565 44.541 45.100 0.009 0.000 1.022 134 G HN 0.034 nan 8.290 nan 0.000 0.501 135 N N -0.767 117.916 118.700 -0.029 0.000 2.381 135 N HA -0.077 4.665 4.740 0.004 0.000 0.182 135 N C 2.046 177.461 175.510 -0.159 0.000 1.025 135 N CA 0.643 53.658 53.050 -0.058 0.000 0.888 135 N CB 0.009 38.483 38.487 -0.022 0.000 0.965 135 N HN 0.375 nan 8.380 nan 0.000 0.438 136 I N 0.641 121.075 120.570 -0.226 0.000 2.260 136 I HA -0.075 4.098 4.170 0.004 0.000 0.237 136 I C 2.112 177.937 176.117 -0.486 0.000 1.075 136 I CA 0.644 61.687 61.300 -0.429 0.000 1.376 136 I CB -0.342 37.301 38.000 -0.595 0.000 1.107 136 I HN -0.042 nan 8.210 nan 0.000 0.420 137 L N 0.262 121.298 121.223 -0.311 0.000 2.376 137 L HA -0.008 4.334 4.340 0.004 0.000 0.219 137 L C 2.158 178.954 176.870 -0.123 0.000 1.133 137 L CA 0.948 55.635 54.840 -0.255 0.000 0.816 137 L CB -0.821 41.186 42.059 -0.088 0.000 0.933 137 L HN 0.394 nan 8.230 nan 0.000 0.449 138 G N -2.703 106.043 108.800 -0.090 0.000 2.985 138 G HA2 -0.073 3.890 3.960 0.004 0.000 0.209 138 G HA3 -0.073 3.890 3.960 0.004 0.000 0.209 138 G C 0.367 175.308 174.900 0.069 0.000 1.165 138 G CA -0.278 44.828 45.100 0.009 0.000 0.776 138 G HN 0.536 nan 8.290 nan 0.000 0.541 139 H N -0.204 118.806 119.070 -0.099 0.000 2.592 139 H HA -0.116 4.443 4.556 0.004 0.000 0.323 139 H C 0.640 175.940 175.328 -0.047 0.000 1.117 139 H CA 1.238 57.232 56.048 -0.090 0.000 1.120 139 H CB -0.964 28.741 29.762 -0.094 0.000 1.561 139 H HN 0.486 nan 8.280 nan 0.000 0.409 140 K N 0.644 121.052 120.400 0.013 0.000 2.373 140 K HA 0.264 4.586 4.320 0.004 0.000 0.202 140 K C 0.766 177.384 176.600 0.031 0.000 1.025 140 K CA -0.031 56.272 56.287 0.026 0.000 1.115 140 K CB 1.075 33.583 32.500 0.013 0.000 0.858 140 K HN 0.176 nan 8.250 nan 0.000 0.525 141 L N 2.120 123.355 121.223 0.019 0.000 2.312 141 L HA 0.209 4.551 4.340 0.004 0.000 0.281 141 L C 0.382 177.313 176.870 0.101 0.000 1.070 141 L CA -0.494 54.371 54.840 0.043 0.000 0.805 141 L CB 0.896 42.936 42.059 -0.031 0.000 1.174 141 L HN 0.084 nan 8.230 nan 0.000 0.434 142 E N 1.038 121.308 120.200 0.117 0.000 2.404 142 E HA -0.052 4.301 4.350 0.004 0.000 0.261 142 E C -0.954 175.774 176.600 0.214 0.000 1.074 142 E CA -0.152 56.338 56.400 0.149 0.000 0.917 142 E CB 0.653 30.425 29.700 0.121 0.000 0.965 142 E HN 0.344 nan 8.360 nan 0.000 0.433 143 Y N 4.131 124.488 120.300 0.096 0.000 2.667 143 Y HA 0.108 4.660 4.550 0.004 0.000 0.340 143 Y C -0.831 175.141 175.900 0.120 0.000 1.303 143 Y CA -0.315 57.851 58.100 0.111 0.000 1.769 143 Y CB -0.888 37.617 38.460 0.075 0.000 1.804 143 Y HN 0.485 nan 8.280 nan 0.000 0.451 144 N N 0.724 119.435 118.700 0.018 0.000 3.179 144 N HA 0.346 5.089 4.740 0.004 0.000 0.250 144 N C -2.411 173.206 175.510 0.178 0.000 1.507 144 N CA -1.026 52.046 53.050 0.037 0.000 0.883 144 N CB 1.183 39.712 38.487 0.070 0.000 1.435 144 N HN 0.096 nan 8.380 nan 0.000 0.532 145 Y N -0.248 120.066 120.300 0.023 0.000 2.348 145 Y HA 0.435 4.988 4.550 0.004 0.000 0.321 145 Y C -1.283 174.648 175.900 0.052 0.000 1.163 145 Y CA -0.723 57.427 58.100 0.085 0.000 1.070 145 Y CB 1.467 39.968 38.460 0.069 0.000 1.250 145 Y HN 0.576 nan 8.280 nan 0.000 0.425 146 N N 2.108 120.705 118.700 -0.172 0.000 2.467 146 N HA 0.258 5.001 4.740 0.004 0.000 0.262 146 N C -0.648 174.663 175.510 -0.332 0.000 1.234 146 N CA -0.111 52.785 53.050 -0.255 0.000 0.952 146 N CB 1.280 39.531 38.487 -0.393 0.000 1.158 146 N HN 0.507 nan 8.380 nan 0.000 0.463 147 S N 0.429 115.946 115.700 -0.306 0.000 2.565 147 S HA 0.301 4.774 4.470 0.004 0.000 0.274 147 S C -0.508 173.818 174.600 -0.457 0.000 1.309 147 S CA -0.281 57.791 58.200 -0.213 0.000 1.043 147 S CB 0.232 63.380 63.200 -0.086 0.000 0.939 147 S HN 0.477 nan 8.310 nan 0.000 0.504 148 H N 0.332 119.385 119.070 -0.028 0.000 2.980 148 H HA 0.471 5.030 4.556 0.005 0.000 0.367 148 H C -0.884 174.361 175.328 -0.140 0.000 1.206 148 H CA -0.947 55.056 56.048 -0.075 0.000 1.126 148 H CB 1.074 30.788 29.762 -0.079 0.000 1.838 148 H HN 0.397 nan 8.280 nan 0.000 0.552 149 N N 0.670 119.323 118.700 -0.078 0.000 2.400 149 N HA 0.304 5.047 4.740 0.004 0.000 0.288 149 N C -1.039 174.146 175.510 -0.541 0.000 1.024 149 N CA -0.553 52.294 53.050 -0.339 0.000 0.894 149 N CB 2.270 40.317 38.487 -0.733 0.000 1.173 149 N HN 0.192 nan 8.380 nan 0.000 0.487 150 V N 3.532 123.130 119.914 -0.526 0.000 2.333 150 V HA 0.249 4.372 4.120 0.004 0.000 0.274 150 V C -0.705 175.191 176.094 -0.330 0.000 1.028 150 V CA -0.603 61.380 62.300 -0.528 0.000 0.851 150 V CB -0.511 30.958 31.823 -0.591 0.000 1.000 150 V HN 0.460 nan 8.190 nan 0.000 0.456 151 Y N 5.270 125.619 120.300 0.081 0.000 2.365 151 Y HA 0.503 5.056 4.550 0.004 0.000 0.340 151 Y C 0.268 176.190 175.900 0.036 0.000 1.016 151 Y CA -0.787 57.356 58.100 0.070 0.000 1.196 151 Y CB 0.786 39.291 38.460 0.075 0.000 1.167 151 Y HN 0.353 nan 8.280 nan 0.000 0.509 152 I N 3.559 124.143 120.570 0.023 0.000 2.441 152 I HA 0.430 4.603 4.170 0.004 0.000 0.295 152 I C 0.142 176.238 176.117 -0.034 0.000 0.994 152 I CA -0.788 60.467 61.300 -0.076 0.000 1.144 152 I CB 1.453 39.248 38.000 -0.343 0.000 1.314 152 I HN 0.646 nan 8.210 nan 0.000 0.445 153 T N 1.724 116.279 114.554 0.003 0.000 2.903 153 T HA 0.855 5.207 4.350 0.004 0.000 0.299 153 T C -0.380 174.305 174.700 -0.025 0.000 1.093 153 T CA -0.874 61.239 62.100 0.023 0.000 1.002 153 T CB 2.044 70.940 68.868 0.046 0.000 1.127 153 T HN 0.686 nan 8.240 nan 0.000 0.488 154 A N 1.152 123.967 122.820 -0.009 0.000 2.322 154 A HA 0.587 4.910 4.320 0.004 0.000 0.269 154 A C -0.060 177.493 177.584 -0.052 0.000 1.094 154 A CA -0.420 51.584 52.037 -0.056 0.000 0.807 154 A CB 0.200 19.190 19.000 -0.017 0.000 1.047 154 A HN 0.874 nan 8.150 nan 0.000 0.487 155 D N 0.955 121.299 120.400 -0.092 0.000 2.432 155 D HA 0.318 4.961 4.640 0.004 0.000 0.265 155 D C 0.617 176.883 176.300 -0.056 0.000 1.160 155 D CA -0.330 53.630 54.000 -0.066 0.000 0.911 155 D CB 0.784 41.531 40.800 -0.089 0.000 1.052 155 D HN 0.425 nan 8.370 nan 0.000 0.508 156 K N 0.913 121.297 120.400 -0.027 0.000 2.097 156 K HA -0.104 4.219 4.320 0.004 0.000 0.205 156 K C 1.729 178.325 176.600 -0.007 0.000 1.050 156 K CA 1.302 57.581 56.287 -0.014 0.000 0.938 156 K CB 0.287 32.786 32.500 -0.001 0.000 0.718 156 K HN 0.332 nan 8.250 nan 0.000 0.442 157 Q N 0.014 119.811 119.800 -0.005 0.000 2.224 157 Q HA -0.085 4.257 4.340 0.004 0.000 0.203 157 Q C 0.892 176.893 176.000 0.000 0.000 0.970 157 Q CA 1.233 57.037 55.803 0.001 0.000 0.865 157 Q CB 0.142 28.883 28.738 0.004 0.000 0.922 157 Q HN 0.102 nan 8.270 nan 0.000 0.445 158 K N 0.291 120.684 120.400 -0.012 0.000 2.399 158 K HA 0.133 4.455 4.320 0.004 0.000 0.204 158 K C -0.318 176.281 176.600 -0.002 0.000 1.023 158 K CA -0.196 56.087 56.287 -0.007 0.000 1.127 158 K CB 0.325 32.814 32.500 -0.019 0.000 0.856 158 K HN 0.164 nan 8.250 nan 0.000 0.514 159 N N 0.934 119.632 118.700 -0.003 0.000 2.714 159 N HA -0.186 4.556 4.740 0.004 0.000 0.252 159 N C -0.401 175.121 175.510 0.020 0.000 1.014 159 N CA 0.598 53.661 53.050 0.022 0.000 0.735 159 N CB -0.507 38.014 38.487 0.057 0.000 0.924 159 N HN 0.509 nan 8.380 nan 0.000 0.540 160 G N -0.362 108.356 108.800 -0.137 0.000 2.871 160 G HA2 0.704 4.667 3.960 0.004 0.000 0.282 160 G HA3 0.704 4.667 3.960 0.004 0.000 0.282 160 G C -0.742 173.789 174.900 -0.614 0.000 1.212 160 G CA -0.208 44.613 45.100 -0.465 0.000 0.812 160 G HN 0.350 nan 8.290 nan 0.000 0.547 161 I N -2.946 117.152 120.570 -0.787 0.000 3.074 161 I HA 0.839 5.012 4.170 0.004 0.000 0.310 161 I C -1.186 174.739 176.117 -0.321 0.000 1.153 161 I CA -1.224 59.751 61.300 -0.542 0.000 0.993 161 I CB 2.590 40.171 38.000 -0.699 0.000 1.237 161 I HN 0.320 nan 8.210 nan 0.000 0.443 162 K N 1.978 122.274 120.400 -0.174 0.000 2.328 162 K HA 0.880 5.203 4.320 0.004 0.000 0.246 162 K C -1.245 175.359 176.600 0.007 0.000 0.955 162 K CA -0.951 55.280 56.287 -0.092 0.000 0.817 162 K CB 2.368 34.877 32.500 0.015 0.000 1.208 162 K HN 0.837 nan 8.250 nan 0.000 0.432 163 A N 2.183 125.043 122.820 0.066 0.000 2.414 163 A HA 0.649 4.972 4.320 0.004 0.000 0.306 163 A C -1.390 176.394 177.584 0.333 0.000 1.054 163 A CA -0.801 51.367 52.037 0.218 0.000 0.724 163 A CB 0.953 20.116 19.000 0.271 0.000 1.267 163 A HN 0.801 nan 8.150 nan 0.000 0.418 164 N N 0.199 119.154 118.700 0.425 0.000 2.260 164 N HA 0.838 5.580 4.740 0.004 0.000 0.293 164 N C -1.128 174.717 175.510 0.559 0.000 1.058 164 N CA -0.250 53.036 53.050 0.393 0.000 0.824 164 N CB 2.058 40.713 38.487 0.280 0.000 1.551 164 N HN 0.675 nan 8.380 nan 0.000 0.475 165 F N -1.629 118.425 119.950 0.172 0.000 2.807 165 F HA 0.564 5.093 4.527 0.004 0.000 0.316 165 F C -1.551 174.285 175.800 0.060 0.000 1.162 165 F CA -1.178 56.898 58.000 0.126 0.000 0.910 165 F CB 1.233 40.242 39.000 0.014 0.000 1.314 165 F HN 0.016 nan 8.300 nan 0.000 0.454 166 K N 2.394 122.892 120.400 0.163 0.000 2.307 166 K HA 0.591 4.913 4.320 0.004 0.000 0.263 166 K C -1.172 175.417 176.600 -0.017 0.000 0.973 166 K CA -0.730 55.574 56.287 0.029 0.000 0.846 166 K CB 1.847 34.375 32.500 0.047 0.000 1.100 166 K HN 0.446 nan 8.250 nan 0.000 0.438 167 I N 3.206 123.662 120.570 -0.189 0.000 2.396 167 I HA 0.251 4.424 4.170 0.004 0.000 0.292 167 I C 0.079 176.067 176.117 -0.215 0.000 0.999 167 I CA -0.760 60.274 61.300 -0.443 0.000 1.310 167 I CB 1.272 38.908 38.000 -0.606 0.000 1.404 167 I HN 0.421 nan 8.210 nan 0.000 0.496 168 R N 4.932 125.435 120.500 0.006 0.000 2.239 168 R HA 0.336 4.679 4.340 0.004 0.000 0.332 168 R C -0.559 175.684 176.300 -0.097 0.000 0.988 168 R CA -0.461 55.628 56.100 -0.020 0.000 0.859 168 R CB 0.305 30.628 30.300 0.039 0.000 1.148 168 R HN 0.362 nan 8.270 nan 0.000 0.482 169 H N 2.017 121.117 119.070 0.050 0.000 2.604 169 H HA 0.234 4.792 4.556 0.004 0.000 0.306 169 H C -0.175 175.178 175.328 0.043 0.000 1.075 169 H CA -0.571 55.501 56.048 0.040 0.000 1.357 169 H CB 0.919 30.747 29.762 0.108 0.000 1.426 169 H HN 0.375 nan 8.280 nan 0.000 0.470 170 N N 3.894 122.685 118.700 0.151 0.000 2.475 170 N HA 0.085 4.828 4.740 0.004 0.000 0.267 170 N C 0.466 176.039 175.510 0.105 0.000 1.169 170 N CA 0.046 53.157 53.050 0.101 0.000 0.947 170 N CB 1.126 39.658 38.487 0.074 0.000 1.061 170 N HN 0.466 nan 8.380 nan 0.000 0.466 171 I N 1.143 121.763 120.570 0.083 0.000 2.499 171 I HA 0.029 4.201 4.170 0.004 0.000 0.296 171 I C 1.900 178.051 176.117 0.056 0.000 0.992 171 I CA -0.550 60.790 61.300 0.067 0.000 1.297 171 I CB 1.056 39.091 38.000 0.058 0.000 1.410 171 I HN 0.580 nan 8.210 nan 0.000 0.507 172 E N 2.839 123.070 120.200 0.052 0.000 2.401 172 E HA -0.232 4.121 4.350 0.004 0.000 0.199 172 E C 0.405 177.028 176.600 0.038 0.000 1.023 172 E CA 1.112 57.541 56.400 0.048 0.000 0.859 172 E CB -0.207 29.520 29.700 0.046 0.000 0.780 172 E HN 0.771 nan 8.360 nan 0.000 0.523 173 D N -0.361 120.060 120.400 0.035 0.000 2.340 173 D HA 0.112 4.755 4.640 0.004 0.000 0.217 173 D C 1.298 177.615 176.300 0.028 0.000 1.081 173 D CA 0.421 54.439 54.000 0.029 0.000 0.842 173 D CB 0.480 41.295 40.800 0.025 0.000 0.934 173 D HN 0.310 nan 8.370 nan 0.000 0.511 174 G N -0.613 108.206 108.800 0.032 0.000 2.194 174 G HA2 -0.273 3.690 3.960 0.004 0.000 0.236 174 G HA3 -0.273 3.690 3.960 0.004 0.000 0.236 174 G C 0.461 175.378 174.900 0.029 0.000 0.987 174 G CA 0.303 45.419 45.100 0.028 0.000 0.635 174 G HN 0.580 nan 8.290 nan 0.000 0.520 175 S N -1.351 114.369 115.700 0.033 0.000 2.632 175 S HA 0.743 5.216 4.470 0.004 0.000 0.267 175 S C 0.232 174.859 174.600 0.046 0.000 1.193 175 S CA 0.270 58.491 58.200 0.035 0.000 1.003 175 S CB 1.407 64.627 63.200 0.033 0.000 1.073 175 S HN 0.895 nan 8.310 nan 0.000 0.553 176 V N 2.051 121.994 119.914 0.050 0.000 2.656 176 V HA 0.444 4.566 4.120 0.004 0.000 0.307 176 V C -0.861 175.285 176.094 0.086 0.000 1.051 176 V CA -0.670 61.670 62.300 0.066 0.000 0.893 176 V CB 1.770 33.621 31.823 0.046 0.000 0.999 176 V HN 0.825 nan 8.190 nan 0.000 0.426 177 Q N 3.895 123.776 119.800 0.135 0.000 2.368 177 Q HA 0.499 4.841 4.340 0.004 0.000 0.256 177 Q C -1.070 175.046 176.000 0.193 0.000 0.980 177 Q CA 0.007 55.918 55.803 0.180 0.000 0.887 177 Q CB 1.205 30.085 28.738 0.237 0.000 1.221 177 Q HN 0.731 nan 8.270 nan 0.000 0.458 178 L N 2.788 124.083 121.223 0.120 0.000 2.416 178 L HA 0.587 4.929 4.340 0.004 0.000 0.272 178 L C -0.461 176.428 176.870 0.032 0.000 1.161 178 L CA -0.400 54.472 54.840 0.052 0.000 0.845 178 L CB 0.836 42.904 42.059 0.017 0.000 1.119 178 L HN 0.835 nan 8.230 nan 0.000 0.464 179 A N 3.288 126.055 122.820 -0.087 0.000 2.457 179 A HA 0.304 4.627 4.320 0.004 0.000 0.283 179 A C -0.899 176.566 177.584 -0.198 0.000 1.166 179 A CA -0.663 51.191 52.037 -0.305 0.000 0.740 179 A CB 0.911 19.635 19.000 -0.460 0.000 1.181 179 A HN 0.728 nan 8.150 nan 0.000 0.446 180 D N 1.355 121.602 120.400 -0.254 0.000 2.348 180 D HA 0.417 5.059 4.640 0.004 0.000 0.253 180 D C -0.384 175.725 176.300 -0.318 0.000 1.161 180 D CA 0.477 54.361 54.000 -0.193 0.000 0.876 180 D CB 0.357 41.060 40.800 -0.161 0.000 1.160 180 D HN 0.573 nan 8.370 nan 0.000 0.459 181 H N 2.598 121.366 119.070 -0.504 0.000 2.481 181 H HA 0.338 4.897 4.556 0.004 0.000 0.333 181 H C -1.220 173.930 175.328 -0.296 0.000 1.066 181 H CA -0.581 55.119 56.048 -0.580 0.000 1.209 181 H CB 0.829 29.762 29.762 -1.382 0.000 1.445 181 H HN 0.353 nan 8.280 nan 0.000 0.488 182 Y N 2.916 123.115 120.300 -0.168 0.000 2.326 182 Y HA 0.325 4.877 4.550 0.004 0.000 0.329 182 Y C -0.924 174.977 175.900 0.001 0.000 0.973 182 Y CA -0.801 57.261 58.100 -0.062 0.000 1.162 182 Y CB 1.256 39.681 38.460 -0.058 0.000 1.147 182 Y HN 0.657 nan 8.280 nan 0.000 0.456 183 Q N 5.181 124.782 119.800 -0.331 0.000 2.394 183 Q HA 0.490 4.832 4.340 0.004 0.000 0.273 183 Q C -1.885 173.884 176.000 -0.386 0.000 1.089 183 Q CA -0.875 54.787 55.803 -0.235 0.000 0.812 183 Q CB 2.369 31.150 28.738 0.070 0.000 1.353 183 Q HN 0.834 nan 8.270 nan 0.000 0.438 184 Q N 2.447 122.090 119.800 -0.261 0.000 2.347 184 Q HA 0.467 4.809 4.340 0.004 0.000 0.271 184 Q C -1.768 174.173 176.000 -0.098 0.000 1.064 184 Q CA -0.617 55.053 55.803 -0.222 0.000 0.800 184 Q CB 1.749 30.347 28.738 -0.233 0.000 1.304 184 Q HN 0.688 nan 8.270 nan 0.000 0.438 185 N N 1.083 119.696 118.700 -0.146 0.000 2.284 185 N HA 0.578 5.320 4.740 0.004 0.000 0.300 185 N C -1.758 173.696 175.510 -0.094 0.000 1.047 185 N CA -0.397 52.608 53.050 -0.076 0.000 0.821 185 N CB 2.487 40.861 38.487 -0.188 0.000 1.337 185 N HN 0.367 nan 8.380 nan 0.000 0.482 186 T N 1.679 116.305 114.554 0.121 0.000 2.921 186 T HA 0.509 4.861 4.350 0.004 0.000 0.297 186 T C -2.800 172.079 174.700 0.299 0.000 1.013 186 T CA -1.249 60.946 62.100 0.159 0.000 0.990 186 T CB 2.019 70.942 68.868 0.091 0.000 1.023 186 T HN 0.256 nan 8.240 nan 0.000 0.447 187 P HA 0.343 nan 4.420 nan 0.000 0.272 187 P C 0.432 177.834 177.300 0.169 0.000 1.223 187 P CA -0.312 62.946 63.100 0.263 0.000 0.784 187 P CB 0.932 32.745 31.700 0.188 0.000 0.923 188 I N 0.246 120.900 120.570 0.141 0.000 2.585 188 I HA 0.044 4.216 4.170 0.004 0.000 0.254 188 I C 1.661 177.818 176.117 0.066 0.000 1.129 188 I CA 0.782 62.138 61.300 0.093 0.000 1.455 188 I CB -0.541 37.505 38.000 0.077 0.000 1.111 188 I HN 0.414 nan 8.210 nan 0.000 0.433 189 G N -0.197 108.639 108.800 0.059 0.000 2.621 189 G HA2 0.025 3.988 3.960 0.004 0.000 0.271 189 G HA3 0.025 3.988 3.960 0.004 0.000 0.271 189 G C 0.122 175.045 174.900 0.038 0.000 1.236 189 G CA -0.206 44.918 45.100 0.040 0.000 0.958 189 G HN 0.114 nan 8.290 nan 0.000 0.512 190 D N -0.671 119.745 120.400 0.026 0.000 2.360 190 D HA 0.095 4.737 4.640 0.004 0.000 0.210 190 D C 1.541 177.850 176.300 0.016 0.000 1.047 190 D CA 0.168 54.182 54.000 0.023 0.000 0.854 190 D CB 0.531 41.342 40.800 0.017 0.000 0.936 190 D HN 0.371 nan 8.370 nan 0.000 0.514 191 G N 1.986 110.792 108.800 0.010 0.000 2.616 191 G HA2 0.321 4.283 3.960 0.004 0.000 0.268 191 G HA3 0.321 4.283 3.960 0.004 0.000 0.268 191 G C -2.195 172.706 174.900 0.002 0.000 1.213 191 G CA -0.644 44.456 45.100 0.001 0.000 0.926 191 G HN -0.040 nan 8.290 nan 0.000 0.523 192 P HA 0.379 nan 4.420 nan 0.000 0.277 192 P C -0.247 177.040 177.300 -0.021 0.000 1.240 192 P CA -0.278 62.819 63.100 -0.005 0.000 0.798 192 P CB 1.494 33.187 31.700 -0.011 0.000 0.979 193 V N -0.429 119.481 119.914 -0.007 0.000 3.074 193 V HA 0.555 4.677 4.120 0.004 0.000 0.314 193 V C -0.356 175.739 176.094 0.001 0.000 1.117 193 V CA -1.302 60.978 62.300 -0.034 0.000 1.014 193 V CB 1.555 33.378 31.823 -0.000 0.000 1.057 193 V HN 0.286 nan 8.190 nan 0.000 0.438 194 L N 2.506 123.716 121.223 -0.022 0.000 2.290 194 L HA 0.496 4.839 4.340 0.004 0.000 0.284 194 L C -0.554 176.367 176.870 0.085 0.000 1.078 194 L CA -0.277 54.554 54.840 -0.015 0.000 0.815 194 L CB 1.016 43.016 42.059 -0.098 0.000 1.162 194 L HN 0.500 nan 8.230 nan 0.000 0.435 195 L N 6.098 127.350 121.223 0.047 0.000 2.276 195 L HA 0.470 4.812 4.340 0.004 0.000 0.286 195 L C -1.996 174.919 176.870 0.076 0.000 1.024 195 L CA -1.734 53.135 54.840 0.049 0.000 0.826 195 L CB 1.200 43.275 42.059 0.026 0.000 1.211 195 L HN 0.408 nan 8.230 nan 0.000 0.422 196 P HA 0.244 nan 4.420 nan 0.000 0.279 196 P C -1.030 176.443 177.300 0.288 0.000 1.252 196 P CA -0.619 62.668 63.100 0.310 0.000 0.811 196 P CB 1.309 33.231 31.700 0.371 0.000 1.035 197 D N 0.583 121.201 120.400 0.362 0.000 2.360 197 D HA 0.105 4.748 4.640 0.004 0.000 0.242 197 D C 0.294 176.696 176.300 0.170 0.000 1.184 197 D CA 0.146 54.234 54.000 0.146 0.000 0.930 197 D CB 0.085 40.909 40.800 0.040 0.000 1.161 197 D HN 0.246 nan 8.370 nan 0.000 0.447 198 N N 1.637 120.415 118.700 0.130 0.000 2.412 198 N HA 0.040 4.783 4.740 0.004 0.000 0.258 198 N C 0.174 175.812 175.510 0.214 0.000 1.236 198 N CA 0.551 53.690 53.050 0.148 0.000 0.882 198 N CB 0.172 38.724 38.487 0.108 0.000 1.066 198 N HN 0.477 nan 8.380 nan 0.000 0.465 199 H N -0.637 118.492 119.070 0.099 0.000 2.883 199 H HA 0.399 4.958 4.556 0.004 0.000 0.277 199 H C -1.326 174.126 175.328 0.207 0.000 1.451 199 H CA -0.847 55.253 56.048 0.086 0.000 1.157 199 H CB 0.708 30.422 29.762 -0.081 0.000 1.851 199 H HN 0.520 nan 8.280 nan 0.000 0.566 200 Y N -0.507 119.778 120.300 -0.026 0.000 2.615 200 Y HA 0.686 5.238 4.550 0.004 0.000 0.341 200 Y C -1.662 174.144 175.900 -0.157 0.000 1.089 200 Y CA -1.487 56.480 58.100 -0.222 0.000 1.049 200 Y CB 1.584 39.820 38.460 -0.373 0.000 1.296 200 Y HN 0.482 nan 8.280 nan 0.000 0.470 201 L N 2.677 123.842 121.223 -0.096 0.000 2.287 201 L HA 0.484 4.827 4.340 0.004 0.000 0.287 201 L C -0.007 176.845 176.870 -0.031 0.000 1.022 201 L CA -0.882 53.878 54.840 -0.132 0.000 0.814 201 L CB 1.829 43.804 42.059 -0.140 0.000 1.217 201 L HN 0.792 nan 8.230 nan 0.000 0.420 202 S N 2.307 118.002 115.700 -0.007 0.000 2.430 202 S HA 0.468 4.941 4.470 0.004 0.000 0.289 202 S C -0.004 174.608 174.600 0.020 0.000 1.143 202 S CA -0.518 57.718 58.200 0.060 0.000 1.067 202 S CB 0.377 63.638 63.200 0.101 0.000 0.964 202 S HN 0.687 nan 8.310 nan 0.000 0.485 203 T N 2.994 117.564 114.554 0.026 0.000 2.856 203 T HA 0.731 5.084 4.350 0.004 0.000 0.283 203 T C -1.054 173.707 174.700 0.101 0.000 1.008 203 T CA -0.870 61.264 62.100 0.056 0.000 0.997 203 T CB 1.562 70.450 68.868 0.032 0.000 0.992 203 T HN 0.532 nan 8.240 nan 0.000 0.454 204 Q N 1.082 120.966 119.800 0.140 0.000 2.331 204 Q HA 0.717 5.060 4.340 0.004 0.000 0.272 204 Q C -1.286 174.815 176.000 0.167 0.000 1.062 204 Q CA -0.593 55.305 55.803 0.159 0.000 0.806 204 Q CB 2.776 31.610 28.738 0.160 0.000 1.312 204 Q HN 0.827 nan 8.270 nan 0.000 0.431 205 S N 0.639 116.435 115.700 0.161 0.000 2.548 205 S HA 0.911 5.384 4.470 0.004 0.000 0.276 205 S C -1.451 173.201 174.600 0.087 0.000 1.129 205 S CA -0.848 57.402 58.200 0.084 0.000 0.931 205 S CB 1.784 64.978 63.200 -0.008 0.000 1.068 205 S HN 0.632 nan 8.310 nan 0.000 0.480 206 A N 3.186 126.023 122.820 0.029 0.000 2.330 206 A HA 0.791 5.114 4.320 0.004 0.000 0.313 206 A C -0.900 176.656 177.584 -0.047 0.000 1.124 206 A CA -0.651 51.396 52.037 0.016 0.000 0.774 206 A CB 0.535 19.562 19.000 0.044 0.000 1.198 206 A HN 0.774 nan 8.150 nan 0.000 0.465 207 L N 2.461 123.620 121.223 -0.106 0.000 2.309 207 L HA 0.747 5.089 4.340 0.004 0.000 0.282 207 L C 0.524 177.357 176.870 -0.061 0.000 1.036 207 L CA -0.391 54.311 54.840 -0.229 0.000 0.806 207 L CB 1.727 43.379 42.059 -0.679 0.000 1.220 207 L HN 0.910 nan 8.230 nan 0.000 0.429 208 S N 1.555 117.302 115.700 0.080 0.000 2.776 208 S HA 0.691 5.163 4.470 0.004 0.000 0.292 208 S C -1.249 173.458 174.600 0.179 0.000 1.187 208 S CA -1.131 57.184 58.200 0.192 0.000 0.834 208 S CB 2.591 65.845 63.200 0.089 0.000 1.199 208 S HN 0.394 nan 8.310 nan 0.000 0.514 209 K N 0.824 121.289 120.400 0.108 0.000 2.328 209 K HA 0.494 4.816 4.320 0.004 0.000 0.246 209 K C -1.600 175.124 176.600 0.206 0.000 0.955 209 K CA -0.555 55.797 56.287 0.108 0.000 0.817 209 K CB 1.706 34.194 32.500 -0.020 0.000 1.208 209 K HN 0.807 nan 8.250 nan 0.000 0.432 210 D N 2.970 123.596 120.400 0.377 0.000 2.316 210 D HA 0.136 4.778 4.640 0.004 0.000 0.245 210 D C -1.497 174.828 176.300 0.042 0.000 1.171 210 D CA -2.055 51.993 54.000 0.079 0.000 0.856 210 D CB 1.183 41.929 40.800 -0.089 0.000 1.090 210 D HN 0.093 nan 8.370 nan 0.000 0.476 211 P HA -0.032 nan 4.420 nan 0.000 0.234 211 P C 0.247 177.541 177.300 -0.011 0.000 1.167 211 P CA 0.384 63.493 63.100 0.016 0.000 0.763 211 P CB 0.481 32.187 31.700 0.010 0.000 0.835 212 N N -0.105 118.570 118.700 -0.041 0.000 2.280 212 N HA 0.016 4.759 4.740 0.004 0.000 0.192 212 N C 0.301 175.763 175.510 -0.081 0.000 1.109 212 N CA 0.283 53.302 53.050 -0.051 0.000 0.855 212 N CB 0.217 38.673 38.487 -0.051 0.000 0.974 212 N HN 0.224 nan 8.380 nan 0.000 0.482 213 E N 0.920 121.038 120.200 -0.137 0.000 2.174 213 E HA 0.201 4.553 4.350 0.004 0.000 0.282 213 E C 0.282 176.825 176.600 -0.096 0.000 0.992 213 E CA -0.071 56.195 56.400 -0.222 0.000 0.803 213 E CB 0.967 30.286 29.700 -0.634 0.000 1.090 213 E HN -0.088 nan 8.360 nan 0.000 0.396 214 K N 2.882 123.253 120.400 -0.049 0.000 2.352 214 K HA 0.204 4.526 4.320 0.004 0.000 0.194 214 K C 0.285 176.916 176.600 0.051 0.000 1.038 214 K CA 0.009 56.303 56.287 0.012 0.000 1.023 214 K CB 0.377 32.879 32.500 0.003 0.000 0.840 214 K HN 0.330 nan 8.250 nan 0.000 0.519 215 R N 1.554 122.079 120.500 0.042 0.000 2.679 215 R HA 0.023 4.366 4.340 0.004 0.000 0.269 215 R C -0.162 176.286 176.300 0.247 0.000 1.076 215 R CA -0.399 55.767 56.100 0.110 0.000 1.160 215 R CB 0.261 30.614 30.300 0.088 0.000 1.054 215 R HN -0.036 nan 8.270 nan 0.000 0.507 216 D N 1.867 122.422 120.400 0.257 0.000 2.417 216 D HA 0.013 4.655 4.640 0.004 0.000 0.250 216 D C -0.483 176.140 176.300 0.539 0.000 1.166 216 D CA 0.660 54.881 54.000 0.368 0.000 0.881 216 D CB 0.345 41.325 40.800 0.300 0.000 1.164 216 D HN 0.533 nan 8.370 nan 0.000 0.467 217 H N 1.415 120.583 119.070 0.163 0.000 2.948 217 H HA 0.492 5.050 4.556 0.004 0.000 0.315 217 H C -1.662 173.134 175.328 -0.887 0.000 1.360 217 H CA -1.122 54.779 56.048 -0.245 0.000 1.125 217 H CB 0.852 30.549 29.762 -0.109 0.000 1.844 217 H HN 0.414 nan 8.280 nan 0.000 0.529 218 M N 2.292 121.333 119.600 -0.932 0.000 2.271 218 M HA 0.433 4.915 4.480 0.004 0.000 0.285 218 M C -2.047 174.176 176.300 -0.128 0.000 1.059 218 M CA -0.751 54.136 55.300 -0.688 0.000 0.940 218 M CB 1.943 33.989 32.600 -0.922 0.000 1.636 218 M HN 0.381 nan 8.290 nan 0.000 0.460 219 V N 5.290 125.188 119.914 -0.027 0.000 2.407 219 V HA 0.565 4.688 4.120 0.004 0.000 0.278 219 V C -0.810 175.284 176.094 -0.000 0.000 1.037 219 V CA -0.682 61.624 62.300 0.011 0.000 0.900 219 V CB 1.416 33.260 31.823 0.034 0.000 0.983 219 V HN 0.767 nan 8.190 nan 0.000 0.459 220 L N 6.145 127.370 121.223 0.004 0.000 2.385 220 L HA 0.758 5.101 4.340 0.004 0.000 0.273 220 L C -1.112 175.720 176.870 -0.064 0.000 0.990 220 L CA -0.494 54.340 54.840 -0.010 0.000 0.821 220 L CB 1.767 43.886 42.059 0.100 0.000 1.279 220 L HN 0.620 nan 8.230 nan 0.000 0.412 221 L N 4.279 125.451 121.223 -0.086 0.000 2.349 221 L HA 0.691 5.033 4.340 0.004 0.000 0.278 221 L C -1.010 175.748 176.870 -0.187 0.000 0.996 221 L CA 0.138 54.885 54.840 -0.154 0.000 0.825 221 L CB 1.556 43.555 42.059 -0.100 0.000 1.243 221 L HN 0.816 nan 8.230 nan 0.000 0.412 222 E N 3.720 123.726 120.200 -0.324 0.000 2.314 222 E HA 0.544 4.896 4.350 0.004 0.000 0.272 222 E C -1.890 174.433 176.600 -0.462 0.000 0.884 222 E CA -0.596 55.660 56.400 -0.240 0.000 0.753 222 E CB 1.513 31.135 29.700 -0.130 0.000 1.213 222 E HN 0.530 nan 8.360 nan 0.000 0.432 223 F N 2.330 122.289 119.950 0.014 0.000 2.507 223 F HA 0.527 5.057 4.527 0.004 0.000 0.325 223 F C -0.665 175.142 175.800 0.011 0.000 1.116 223 F CA -0.782 57.232 58.000 0.024 0.000 0.930 223 F CB 2.006 41.022 39.000 0.026 0.000 1.146 223 F HN 0.127 nan 8.300 nan 0.000 0.447 224 V N 2.216 122.232 119.914 0.169 0.000 2.569 224 V HA 0.553 4.675 4.120 0.004 0.000 0.301 224 V C -0.700 175.415 176.094 0.036 0.000 1.044 224 V CA -0.606 61.732 62.300 0.064 0.000 0.874 224 V CB 2.034 33.861 31.823 0.007 0.000 1.002 224 V HN 0.800 nan 8.190 nan 0.000 0.424 225 T N 3.760 118.297 114.554 -0.027 0.000 2.841 225 T HA 0.705 5.058 4.350 0.004 0.000 0.285 225 T C 0.087 174.642 174.700 -0.241 0.000 0.991 225 T CA -0.293 61.749 62.100 -0.097 0.000 0.966 225 T CB 1.777 70.616 68.868 -0.049 0.000 0.962 225 T HN 0.945 nan 8.240 nan 0.000 0.438 226 A N 2.452 125.016 122.820 -0.428 0.000 2.371 226 A HA 0.882 5.205 4.320 0.004 0.000 0.257 226 A C 0.326 177.620 177.584 -0.482 0.000 1.089 226 A CA -0.245 51.435 52.037 -0.595 0.000 0.794 226 A CB 0.111 18.337 19.000 -1.292 0.000 1.029 226 A HN 1.254 nan 8.150 nan 0.000 0.488 227 A N -0.117 122.352 122.820 -0.585 0.000 2.557 227 A HA 0.782 5.105 4.320 0.004 0.000 0.292 227 A C 0.572 177.770 177.584 -0.643 0.000 1.139 227 A CA 0.003 51.682 52.037 -0.596 0.000 0.665 227 A CB 0.094 18.698 19.000 -0.660 0.000 1.285 227 A HN 2.641 nan 8.150 nan 0.000 0.433 228 G N -1.317 107.306 108.800 -0.295 0.000 2.176 228 G HA2 -0.103 3.860 3.960 0.004 0.000 0.232 228 G HA3 -0.103 3.860 3.960 0.004 0.000 0.232 228 G C 0.044 174.976 174.900 0.053 0.000 0.986 228 G CA 0.425 45.545 45.100 0.034 0.000 0.643 228 G HN 1.027 nan 8.290 nan 0.000 0.522 229 I N 0.000 120.570 120.570 0.001 0.000 2.984 229 I HA 0.000 4.173 4.170 0.004 0.000 0.288 229 I CA 0.000 61.318 61.300 0.030 0.000 1.566 229 I CB 0.000 37.927 38.000 -0.122 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494