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 2g9z_1_A DATA FIRST_RESID 5 DATA SEQUENCE SELIEQVIEQ PDSLIISPPX XXXXXSYNHI QPFVYLXXXX XXXXXHNVLL DATA SEQUENCE ILNQKITIDL ISLWKKCEII VCADGGANSL YEYFNXXXXX XXXXXLQRSD DATA SEQUENCE YIPDYIVGDF DSISPDVKTY YESHGSKIIR QSSQYYNDFT KSIHCIQLHY DATA SEQUENCE QLNHTKENWF ESIDEVDGLA KLWNGLNNSS DVVVDIDITI YVLNAIGGRF DATA SEQUENCE DQTVQSINQL YIMNEDYPKV TVFFITTNDI IFLLKKGVNY ISYKNRLMFH DATA SEQUENCE KDNGSSPTPT CGLLPLSNKT PIILNSYGLK YDMRNWKTEM LGQVSSSNRI DATA SEQUENCE SGETGFIVEC SDDIVMNIEI DV 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.602 174.600 0.003 0.000 1.055 5 S CA 0.000 58.203 58.200 0.005 0.000 1.107 5 S CB 0.000 63.209 63.200 0.015 0.000 0.593 6 E N -0.168 120.037 120.200 0.009 0.000 2.472 6 E HA 0.355 4.705 4.350 0.001 0.000 0.196 6 E C -0.131 176.479 176.600 0.016 0.000 1.033 6 E CA -0.236 56.170 56.400 0.009 0.000 0.886 6 E CB -0.037 29.669 29.700 0.010 0.000 0.944 6 E HN 0.505 nan 8.360 nan 0.000 0.492 7 L N 2.086 123.322 121.223 0.023 0.000 2.485 7 L HA 0.083 4.423 4.340 0.001 0.000 0.275 7 L C 0.514 177.407 176.870 0.037 0.000 1.207 7 L CA -0.046 54.814 54.840 0.033 0.000 0.855 7 L CB 0.412 42.495 42.059 0.041 0.000 1.114 7 L HN 0.125 nan 8.230 nan 0.000 0.485 8 I N 2.602 123.198 120.570 0.044 0.000 2.648 8 I HA -0.041 4.129 4.170 0.001 0.000 0.284 8 I C 0.637 176.802 176.117 0.081 0.000 1.153 8 I CA 0.237 61.569 61.300 0.053 0.000 1.426 8 I CB 0.167 38.199 38.000 0.053 0.000 1.381 8 I HN 0.588 nan 8.210 nan 0.000 0.571 9 E N 7.140 127.397 120.200 0.095 0.000 1.996 9 E HA 0.166 4.516 4.350 0.001 0.000 0.280 9 E C -0.779 175.975 176.600 0.257 0.000 1.092 9 E CA -0.266 56.242 56.400 0.179 0.000 0.862 9 E CB 0.560 30.318 29.700 0.096 0.000 1.066 9 E HN 0.507 nan 8.360 nan 0.000 0.396 10 Q N 1.338 121.269 119.800 0.217 0.000 2.235 10 Q HA 0.510 4.850 4.340 0.001 0.000 0.256 10 Q C -0.791 175.245 176.000 0.060 0.000 0.951 10 Q CA -0.769 55.115 55.803 0.134 0.000 0.890 10 Q CB 2.399 31.181 28.738 0.073 0.000 1.279 10 Q HN 0.245 nan 8.270 nan 0.000 0.444 11 V N 3.479 123.397 119.914 0.006 0.000 2.482 11 V HA 0.422 4.542 4.120 0.001 0.000 0.295 11 V C -0.740 175.336 176.094 -0.031 0.000 1.026 11 V CA -0.518 61.725 62.300 -0.095 0.000 0.856 11 V CB 1.463 33.216 31.823 -0.117 0.000 1.001 11 V HN 0.636 nan 8.190 nan 0.000 0.424 12 I N 3.826 124.364 120.570 -0.055 0.000 2.330 12 I HA 0.389 4.559 4.170 0.001 0.000 0.289 12 I C 0.342 176.414 176.117 -0.075 0.000 1.001 12 I CA -0.430 60.844 61.300 -0.043 0.000 1.193 12 I CB 1.548 39.522 38.000 -0.045 0.000 1.345 12 I HN 0.584 nan 8.210 nan 0.000 0.461 13 E N 6.685 126.845 120.200 -0.067 0.000 2.217 13 E HA 0.120 4.471 4.350 0.001 0.000 0.279 13 E C -0.497 176.005 176.600 -0.162 0.000 1.068 13 E CA -0.357 55.944 56.400 -0.166 0.000 0.882 13 E CB 0.746 30.392 29.700 -0.089 0.000 1.039 13 E HN 0.410 nan 8.360 nan 0.000 0.418 14 Q N 3.331 122.997 119.800 -0.223 0.000 2.180 14 Q HA 0.406 4.746 4.340 0.001 0.000 0.241 14 Q C -2.066 173.849 176.000 -0.143 0.000 0.970 14 Q CA -1.916 53.801 55.803 -0.144 0.000 0.919 14 Q CB 0.595 29.260 28.738 -0.122 0.000 1.222 14 Q HN 0.415 nan 8.270 nan 0.000 0.482 15 P HA 0.083 nan 4.420 nan 0.000 0.274 15 P C -0.186 177.068 177.300 -0.077 0.000 1.256 15 P CA -0.225 62.833 63.100 -0.070 0.000 0.795 15 P CB 0.744 32.422 31.700 -0.037 0.000 1.038 16 D N -0.951 119.410 120.400 -0.064 0.000 2.263 16 D HA -0.031 4.610 4.640 0.001 0.000 0.208 16 D C 0.229 176.510 176.300 -0.033 0.000 0.971 16 D CA 1.487 55.452 54.000 -0.059 0.000 0.867 16 D CB 0.071 40.845 40.800 -0.042 0.000 0.929 16 D HN 0.228 nan 8.370 nan 0.000 0.492 17 S N -0.501 115.190 115.700 -0.015 0.000 2.538 17 S HA 0.665 5.135 4.470 0.001 0.000 0.288 17 S C -0.364 174.249 174.600 0.022 0.000 1.108 17 S CA -0.717 57.490 58.200 0.012 0.000 0.971 17 S CB 2.268 65.476 63.200 0.014 0.000 1.041 17 S HN -0.018 nan 8.310 nan 0.000 0.483 18 L N 2.121 123.373 121.223 0.049 0.000 2.479 18 L HA 0.635 4.975 4.340 0.001 0.000 0.255 18 L C -1.705 175.212 176.870 0.079 0.000 1.026 18 L CA -0.912 53.962 54.840 0.056 0.000 0.842 18 L CB 1.766 43.863 42.059 0.063 0.000 1.444 18 L HN 0.451 nan 8.230 nan 0.000 0.409 19 I N 2.584 123.195 120.570 0.068 0.000 2.418 19 I HA 0.411 4.581 4.170 0.001 0.000 0.287 19 I C -0.637 175.521 176.117 0.068 0.000 1.008 19 I CA -0.208 61.133 61.300 0.069 0.000 1.104 19 I CB 1.606 39.632 38.000 0.044 0.000 1.264 19 I HN 0.187 nan 8.210 nan 0.000 0.438 20 I N 5.058 125.685 120.570 0.095 0.000 2.378 20 I HA 0.371 4.541 4.170 0.001 0.000 0.291 20 I C 0.351 176.476 176.117 0.013 0.000 0.992 20 I CA -0.401 60.947 61.300 0.081 0.000 1.154 20 I CB 1.440 39.548 38.000 0.179 0.000 1.315 20 I HN 0.435 nan 8.210 nan 0.000 0.448 21 S N 7.523 123.174 115.700 -0.081 0.000 2.584 21 S HA 0.420 4.891 4.470 0.001 0.000 0.273 21 S C -2.170 172.198 174.600 -0.385 0.000 1.311 21 S CA -0.847 57.249 58.200 -0.173 0.000 1.034 21 S CB 0.740 63.849 63.200 -0.151 0.000 0.939 21 S HN 0.410 nan 8.310 nan 0.000 0.513 22 P HA 0.207 nan 4.420 nan 0.000 0.268 22 P C -2.216 174.622 177.300 -0.769 0.000 1.208 22 P CA -0.783 61.659 63.100 -1.096 0.000 0.777 22 P CB -0.366 30.835 31.700 -0.832 0.000 0.875 31 Y N 0.052 120.364 120.300 0.020 0.000 2.644 31 Y HA 0.829 5.380 4.550 0.001 0.000 0.338 31 Y C -0.761 175.181 175.900 0.070 0.000 1.119 31 Y CA -1.278 56.848 58.100 0.044 0.000 1.060 31 Y CB 0.572 39.055 38.460 0.038 0.000 1.294 31 Y HN 0.754 nan 8.280 nan 0.000 0.472 32 N N 0.705 119.543 118.700 0.230 0.000 2.419 32 N HA 0.145 4.885 4.740 0.001 0.000 0.264 32 N C -1.578 174.114 175.510 0.303 0.000 1.031 32 N CA -0.297 52.844 53.050 0.152 0.000 0.951 32 N CB 0.365 38.931 38.487 0.132 0.000 1.101 32 N HN 0.864 nan 8.380 nan 0.000 0.488 33 H N 4.536 123.652 119.070 0.076 0.000 2.552 33 H HA 0.397 4.953 4.556 0.001 0.000 0.311 33 H C -0.554 174.788 175.328 0.024 0.000 1.071 33 H CA -0.772 55.361 56.048 0.141 0.000 1.307 33 H CB 0.651 30.480 29.762 0.111 0.000 1.416 33 H HN 0.470 nan 8.280 nan 0.000 0.464 34 I N 4.948 125.563 120.570 0.075 0.000 2.436 34 I HA 0.153 4.324 4.170 0.001 0.000 0.289 34 I C -0.565 175.392 176.117 -0.267 0.000 1.010 34 I CA -0.572 60.649 61.300 -0.131 0.000 1.098 34 I CB 2.061 39.995 38.000 -0.109 0.000 1.266 34 I HN 0.591 nan 8.210 nan 0.000 0.434 35 Q N 6.557 126.185 119.800 -0.287 0.000 2.907 35 Q HA 0.265 4.606 4.340 0.001 0.000 0.262 35 Q C -2.006 173.779 176.000 -0.357 0.000 0.997 35 Q CA -1.541 54.101 55.803 -0.269 0.000 0.797 35 Q CB 1.509 30.097 28.738 -0.250 0.000 1.228 35 Q HN 0.417 nan 8.270 nan 0.000 0.466 36 P HA -0.134 nan 4.420 nan 0.000 0.219 36 P C 0.021 176.666 177.300 -1.093 0.000 1.146 36 P CA 1.206 63.512 63.100 -1.323 0.000 0.808 36 P CB 0.208 30.903 31.700 -1.675 0.000 0.779 37 F N -2.479 117.339 119.950 -0.220 0.000 2.639 37 F HA 0.116 4.643 4.527 0.001 0.000 0.300 37 F C 1.777 177.491 175.800 -0.143 0.000 1.109 37 F CA -0.174 57.727 58.000 -0.165 0.000 1.335 37 F CB -0.976 37.931 39.000 -0.154 0.000 1.014 37 F HN -0.315 nan 8.300 nan 0.000 0.537 38 V N 0.069 120.003 119.914 0.033 0.000 2.568 38 V HA -0.330 3.790 4.120 0.001 0.000 0.253 38 V C 2.291 178.406 176.094 0.034 0.000 1.072 38 V CA 1.991 64.316 62.300 0.043 0.000 1.084 38 V CB -1.137 30.712 31.823 0.043 0.000 0.676 38 V HN 0.614 nan 8.190 nan 0.000 0.469 39 Y N -0.808 119.433 120.300 -0.098 0.000 2.571 39 Y HA 0.282 4.833 4.550 0.001 0.000 0.294 39 Y C 0.903 176.752 175.900 -0.085 0.000 1.141 39 Y CA -0.027 57.972 58.100 -0.168 0.000 1.308 39 Y CB -0.628 37.557 38.460 -0.459 0.000 1.002 39 Y HN 0.166 nan 8.280 nan 0.000 0.551 51 N N 1.602 120.366 118.700 0.108 0.000 2.444 51 N HA 0.414 5.154 4.740 0.001 0.000 0.271 51 N C -0.303 175.275 175.510 0.113 0.000 1.069 51 N CA -0.405 52.717 53.050 0.120 0.000 0.965 51 N CB 2.092 40.701 38.487 0.204 0.000 1.092 51 N HN 0.013 nan 8.380 nan 0.000 0.476 52 V N 2.722 122.674 119.914 0.063 0.000 2.680 52 V HA 0.395 4.516 4.120 0.001 0.000 0.309 52 V C -0.632 175.469 176.094 0.012 0.000 1.052 52 V CA -0.830 61.480 62.300 0.016 0.000 0.908 52 V CB 1.884 33.700 31.823 -0.011 0.000 1.001 52 V HN 0.427 nan 8.190 nan 0.000 0.431 53 L N 5.393 126.579 121.223 -0.061 0.000 2.305 53 L HA 0.705 5.045 4.340 0.001 0.000 0.284 53 L C -1.033 175.784 176.870 -0.089 0.000 1.013 53 L CA -0.327 54.480 54.840 -0.055 0.000 0.819 53 L CB 1.358 43.332 42.059 -0.141 0.000 1.227 53 L HN 0.625 nan 8.230 nan 0.000 0.417 54 L N 6.858 128.055 121.223 -0.043 0.000 2.305 54 L HA 0.616 4.956 4.340 0.001 0.000 0.284 54 L C -1.021 175.864 176.870 0.026 0.000 1.013 54 L CA -0.121 54.694 54.840 -0.041 0.000 0.819 54 L CB 1.173 43.190 42.059 -0.072 0.000 1.227 54 L HN 0.551 nan 8.230 nan 0.000 0.417 55 I N 6.177 126.763 120.570 0.027 0.000 2.354 55 I HA 0.290 4.460 4.170 0.001 0.000 0.286 55 I C -0.454 175.720 176.117 0.094 0.000 1.007 55 I CA -0.564 60.776 61.300 0.066 0.000 1.167 55 I CB 1.309 39.346 38.000 0.062 0.000 1.320 55 I HN 0.476 nan 8.210 nan 0.000 0.458 56 L N 5.204 126.502 121.223 0.124 0.000 2.569 56 L HA 0.318 4.659 4.340 0.001 0.000 0.247 56 L C 0.712 177.651 176.870 0.115 0.000 1.135 56 L CA -0.351 54.570 54.840 0.135 0.000 0.812 56 L CB 0.291 42.451 42.059 0.169 0.000 1.431 56 L HN 0.451 nan 8.230 nan 0.000 0.499 57 N N 1.411 120.177 118.700 0.109 0.000 2.605 57 N HA 0.210 4.950 4.740 0.001 0.000 0.258 57 N C -1.344 174.218 175.510 0.087 0.000 1.156 57 N CA 0.300 53.410 53.050 0.100 0.000 1.008 57 N CB -0.185 38.361 38.487 0.098 0.000 1.354 57 N HN 0.436 nan 8.380 nan 0.000 0.509 58 Q N 0.695 120.548 119.800 0.088 0.000 2.527 58 Q HA 0.146 4.487 4.340 0.001 0.000 0.280 58 Q C -1.146 174.904 176.000 0.085 0.000 0.977 58 Q CA -0.871 54.980 55.803 0.079 0.000 0.837 58 Q CB 1.901 30.681 28.738 0.070 0.000 1.454 58 Q HN 0.334 nan 8.270 nan 0.000 0.387 59 K N 1.977 122.425 120.400 0.080 0.000 2.472 59 K HA 0.099 4.420 4.320 0.001 0.000 0.280 59 K C -0.571 176.084 176.600 0.092 0.000 1.028 59 K CA 0.236 56.576 56.287 0.088 0.000 1.045 59 K CB 0.293 32.837 32.500 0.073 0.000 0.902 59 K HN 0.431 nan 8.250 nan 0.000 0.478 60 I N 5.094 125.732 120.570 0.113 0.000 2.379 60 I HA -0.024 4.146 4.170 0.001 0.000 0.290 60 I C 1.431 177.637 176.117 0.148 0.000 1.063 60 I CA -0.052 61.304 61.300 0.094 0.000 1.351 60 I CB 1.039 39.037 38.000 -0.004 0.000 1.410 60 I HN 0.808 nan 8.210 nan 0.000 0.505 61 T N 3.443 118.060 114.554 0.106 0.000 3.023 61 T HA 0.256 4.606 4.350 0.001 0.000 0.253 61 T C 0.634 175.398 174.700 0.107 0.000 1.038 61 T CA -0.320 61.844 62.100 0.107 0.000 0.962 61 T CB -0.098 68.817 68.868 0.077 0.000 1.018 61 T HN 0.492 nan 8.240 nan 0.000 0.521 62 I N -1.067 119.557 120.570 0.089 0.000 3.244 62 I HA 0.550 4.721 4.170 0.001 0.000 0.314 62 I C -0.036 176.129 176.117 0.080 0.000 1.043 62 I CA -0.893 60.456 61.300 0.082 0.000 1.099 62 I CB 0.530 38.574 38.000 0.073 0.000 1.449 62 I HN -0.238 nan 8.210 nan 0.000 0.625 63 D N 2.225 122.668 120.400 0.072 0.000 2.551 63 D HA 0.067 4.707 4.640 0.001 0.000 0.223 63 D C 0.784 177.083 176.300 -0.003 0.000 1.144 63 D CA -0.176 53.862 54.000 0.063 0.000 1.025 63 D CB 0.312 41.146 40.800 0.057 0.000 1.085 63 D HN 0.639 nan 8.370 nan 0.000 0.506 64 L N 3.805 124.939 121.223 -0.149 0.000 1.990 64 L HA -0.229 4.111 4.340 0.001 0.000 0.213 64 L C 1.796 178.589 176.870 -0.128 0.000 1.072 64 L CA 1.716 56.379 54.840 -0.295 0.000 0.755 64 L CB -0.484 41.011 42.059 -0.940 0.000 0.889 64 L HN 0.335 nan 8.230 nan 0.000 0.432 65 I N -0.603 119.863 120.570 -0.173 0.000 2.208 65 I HA -0.297 3.873 4.170 0.001 0.000 0.245 65 I C 2.540 178.710 176.117 0.088 0.000 1.097 65 I CA 1.653 62.884 61.300 -0.115 0.000 1.363 65 I CB -0.952 36.965 38.000 -0.139 0.000 1.051 65 I HN 0.231 nan 8.210 nan 0.000 0.413 66 S N 0.096 115.837 115.700 0.069 0.000 2.368 66 S HA -0.129 4.342 4.470 0.001 0.000 0.225 66 S C 2.056 176.723 174.600 0.112 0.000 1.030 66 S CA 1.099 59.353 58.200 0.090 0.000 0.999 66 S CB -0.463 62.772 63.200 0.059 0.000 0.844 66 S HN 0.410 nan 8.310 nan 0.000 0.459 67 L N 0.507 121.789 121.223 0.098 0.000 2.027 67 L HA -0.094 4.247 4.340 0.001 0.000 0.206 67 L C 2.447 179.386 176.870 0.114 0.000 1.074 67 L CA 1.384 56.251 54.840 0.045 0.000 0.745 67 L CB -0.350 41.688 42.059 -0.034 0.000 0.898 67 L HN 0.532 nan 8.230 nan 0.000 0.433 68 W N 1.544 122.839 121.300 -0.009 0.000 2.304 68 W HA -0.288 4.373 4.660 0.001 0.000 0.315 68 W C 2.231 178.813 176.519 0.105 0.000 1.233 68 W CA 1.832 59.215 57.345 0.063 0.000 1.261 68 W CB -0.328 29.202 29.460 0.116 0.000 1.150 68 W HN 0.133 nan 8.180 nan 0.000 0.494 69 K N 0.075 120.760 120.400 0.475 0.000 2.442 69 K HA -0.157 4.164 4.320 0.001 0.000 0.198 69 K C 1.711 178.427 176.600 0.194 0.000 1.044 69 K CA 1.090 57.582 56.287 0.342 0.000 0.948 69 K CB -0.152 32.504 32.500 0.260 0.000 0.762 69 K HN 0.156 nan 8.250 nan 0.000 0.472 70 K N -0.420 120.064 120.400 0.140 0.000 2.358 70 K HA 0.118 4.439 4.320 0.001 0.000 0.197 70 K C -0.050 176.597 176.600 0.078 0.000 1.025 70 K CA -0.129 56.212 56.287 0.090 0.000 1.104 70 K CB 0.631 33.165 32.500 0.057 0.000 0.855 70 K HN 0.018 nan 8.250 nan 0.000 0.531 71 C N 0.954 120.284 119.300 0.049 0.000 2.376 71 C HA 0.190 4.650 4.460 0.001 0.000 0.335 71 C C 1.813 176.797 174.990 -0.011 0.000 1.229 71 C CA -0.758 58.266 59.018 0.010 0.000 1.867 71 C CB 1.459 29.150 27.740 -0.082 0.000 2.319 71 C HN 0.520 nan 8.230 nan 0.000 0.515 72 E N 1.304 121.529 120.200 0.043 0.000 2.076 72 E HA 0.022 4.372 4.350 0.001 0.000 0.190 72 E C 0.160 176.753 176.600 -0.011 0.000 0.979 72 E CA 1.130 57.574 56.400 0.072 0.000 0.807 72 E CB 0.283 30.102 29.700 0.198 0.000 0.761 72 E HN 0.541 nan 8.360 nan 0.000 0.454 73 I N 1.284 121.817 120.570 -0.061 0.000 2.647 73 I HA 0.319 4.489 4.170 0.001 0.000 0.295 73 I C -0.878 175.091 176.117 -0.246 0.000 1.078 73 I CA -0.854 60.341 61.300 -0.175 0.000 1.048 73 I CB 1.871 39.716 38.000 -0.257 0.000 1.239 73 I HN 0.024 nan 8.210 nan 0.000 0.421 74 I N 5.850 126.220 120.570 -0.333 0.000 2.465 74 I HA 0.481 4.651 4.170 0.001 0.000 0.291 74 I C -0.305 175.681 176.117 -0.218 0.000 1.014 74 I CA -0.610 60.439 61.300 -0.417 0.000 1.093 74 I CB 1.982 39.429 38.000 -0.922 0.000 1.267 74 I HN 0.070 nan 8.210 nan 0.000 0.431 75 V N 4.724 124.548 119.914 -0.150 0.000 2.588 75 V HA 0.428 4.548 4.120 0.001 0.000 0.304 75 V C -0.719 175.347 176.094 -0.047 0.000 1.042 75 V CA -0.594 61.666 62.300 -0.065 0.000 0.877 75 V CB 1.863 33.632 31.823 -0.089 0.000 0.996 75 V HN 0.796 nan 8.190 nan 0.000 0.425 76 C N 4.098 123.393 119.300 -0.008 0.000 2.303 76 C HA 0.758 5.218 4.460 0.001 0.000 0.326 76 C C 0.857 175.885 174.990 0.064 0.000 1.285 76 C CA -0.736 58.298 59.018 0.026 0.000 1.675 76 C CB 0.636 28.386 27.740 0.017 0.000 2.289 76 C HN 0.977 nan 8.230 nan 0.000 0.512 77 A N 3.715 126.579 122.820 0.072 0.000 2.391 77 A HA 0.472 4.792 4.320 0.001 0.000 0.316 77 A C 0.748 178.417 177.584 0.141 0.000 1.381 77 A CA 0.239 52.328 52.037 0.087 0.000 0.998 77 A CB -0.140 18.910 19.000 0.083 0.000 1.147 77 A HN 1.085 nan 8.150 nan 0.000 0.545 78 D N 2.928 123.457 120.400 0.215 0.000 4.056 78 D HA -0.313 4.327 4.640 0.001 0.000 0.169 78 D C 1.702 178.125 176.300 0.206 0.000 0.744 78 D CA 3.164 57.345 54.000 0.300 0.000 1.006 78 D CB -1.232 39.714 40.800 0.244 0.000 0.448 78 D HN 0.796 nan 8.370 nan 0.000 0.412 79 G N -0.092 108.808 108.800 0.167 0.000 2.532 79 G HA2 -0.150 3.811 3.960 0.001 0.000 0.222 79 G HA3 -0.150 3.811 3.960 0.001 0.000 0.222 79 G C 1.544 176.523 174.900 0.132 0.000 1.102 79 G CA 1.828 47.009 45.100 0.134 0.000 0.742 79 G HN 0.734 nan 8.290 nan 0.000 0.577 80 G N 0.830 109.708 108.800 0.130 0.000 2.479 80 G HA2 0.027 3.987 3.960 0.001 0.000 0.220 80 G HA3 0.027 3.987 3.960 0.001 0.000 0.220 80 G C 1.903 176.881 174.900 0.130 0.000 1.115 80 G CA 1.370 46.542 45.100 0.120 0.000 0.757 80 G HN 0.655 nan 8.290 nan 0.000 0.560 81 A N 1.296 124.196 122.820 0.133 0.000 1.930 81 A HA -0.062 4.259 4.320 0.001 0.000 0.217 81 A C 2.309 180.067 177.584 0.290 0.000 1.175 81 A CA 1.715 53.843 52.037 0.152 0.000 0.627 81 A CB -0.339 18.751 19.000 0.150 0.000 0.815 81 A HN 0.347 nan 8.150 nan 0.000 0.443 82 N N 0.663 119.495 118.700 0.220 0.000 2.084 82 N HA -0.108 4.633 4.740 0.001 0.000 0.190 82 N C 1.946 177.615 175.510 0.265 0.000 1.030 82 N CA 1.669 54.850 53.050 0.219 0.000 0.849 82 N CB -0.642 37.923 38.487 0.130 0.000 1.012 82 N HN 0.433 nan 8.380 nan 0.000 0.423 83 S N 1.301 117.124 115.700 0.205 0.000 2.370 83 S HA -0.116 4.355 4.470 0.001 0.000 0.226 83 S C 1.945 176.680 174.600 0.225 0.000 1.033 83 S CA 0.720 59.031 58.200 0.185 0.000 1.011 83 S CB -0.397 62.885 63.200 0.136 0.000 0.852 83 S HN 0.239 nan 8.310 nan 0.000 0.457 84 L N 0.596 121.972 121.223 0.254 0.000 2.056 84 L HA -0.036 4.304 4.340 0.001 0.000 0.207 84 L C 2.018 179.184 176.870 0.493 0.000 1.078 84 L CA 1.712 56.736 54.840 0.308 0.000 0.749 84 L CB -0.940 41.293 42.059 0.289 0.000 0.901 84 L HN 0.327 nan 8.230 nan 0.000 0.433 85 Y N 0.878 121.424 120.300 0.411 0.000 2.097 85 Y HA -0.278 4.273 4.550 0.001 0.000 0.282 85 Y C 2.409 178.465 175.900 0.260 0.000 1.152 85 Y CA 2.360 60.667 58.100 0.345 0.000 1.136 85 Y CB -0.186 38.393 38.460 0.198 0.000 0.975 85 Y HN 0.381 nan 8.280 nan 0.000 0.498 86 E N -1.291 119.131 120.200 0.370 0.000 2.265 86 E HA -0.261 4.089 4.350 0.001 0.000 0.196 86 E C 1.720 178.378 176.600 0.097 0.000 0.996 86 E CA 0.961 57.486 56.400 0.208 0.000 0.832 86 E CB -0.432 29.387 29.700 0.198 0.000 0.756 86 E HN 0.646 nan 8.360 nan 0.000 0.491 87 Y N 0.175 120.448 120.300 -0.045 0.000 2.256 87 Y HA -0.222 4.328 4.550 0.001 0.000 0.288 87 Y C 1.308 176.949 175.900 -0.432 0.000 1.155 87 Y CA 1.389 59.327 58.100 -0.271 0.000 1.203 87 Y CB -0.072 38.127 38.460 -0.435 0.000 0.980 87 Y HN -0.038 nan 8.280 nan 0.000 0.530 88 F N -0.269 119.616 119.950 -0.109 0.000 2.789 88 F HA 0.086 4.614 4.527 0.001 0.000 0.300 88 F C 1.208 176.871 175.800 -0.227 0.000 1.132 88 F CA -0.063 57.810 58.000 -0.211 0.000 1.404 88 F CB -0.751 38.132 39.000 -0.194 0.000 1.114 88 F HN -0.069 nan 8.300 nan 0.000 0.584 101 Q N 2.283 122.166 119.800 0.138 0.000 2.333 101 Q HA 0.338 4.678 4.340 0.001 0.000 0.265 101 Q C 0.535 176.325 176.000 -0.350 0.000 0.989 101 Q CA -0.452 55.315 55.803 -0.059 0.000 0.842 101 Q CB 2.619 31.317 28.738 -0.066 0.000 1.262 101 Q HN 0.592 nan 8.270 nan 0.000 0.451 102 R N 1.947 122.036 120.500 -0.685 0.000 2.127 102 R HA -0.169 4.171 4.340 0.001 0.000 0.238 102 R C 1.420 177.338 176.300 -0.637 0.000 1.134 102 R CA 2.137 57.427 56.100 -1.350 0.000 0.975 102 R CB 0.131 29.872 30.300 -0.930 0.000 0.865 102 R HN 0.642 nan 8.270 nan 0.000 0.447 103 S N -0.181 115.322 115.700 -0.328 0.000 2.507 103 S HA -0.071 4.400 4.470 0.001 0.000 0.235 103 S C 0.921 175.398 174.600 -0.205 0.000 0.988 103 S CA 1.039 59.115 58.200 -0.207 0.000 0.944 103 S CB 0.090 63.250 63.200 -0.067 0.000 0.762 103 S HN 0.341 nan 8.310 nan 0.000 0.526 104 D N 0.221 120.423 120.400 -0.331 0.000 2.340 104 D HA 0.097 4.737 4.640 0.001 0.000 0.220 104 D C -0.738 174.995 176.300 -0.946 0.000 1.039 104 D CA 0.492 54.156 54.000 -0.560 0.000 0.866 104 D CB 0.046 40.442 40.800 -0.674 0.000 0.913 104 D HN 0.561 nan 8.370 nan 0.000 0.523 105 Y N 0.902 120.990 120.300 -0.353 0.000 2.748 105 Y HA 0.264 4.815 4.550 0.001 0.000 0.359 105 Y C -0.084 175.781 175.900 -0.059 0.000 1.030 105 Y CA -0.788 56.944 58.100 -0.613 0.000 1.169 105 Y CB 0.646 38.417 38.460 -1.148 0.000 1.127 105 Y HN -0.258 nan 8.280 nan 0.000 0.644 106 I N 5.001 125.775 120.570 0.341 0.000 2.331 106 I HA 0.283 4.453 4.170 0.001 0.000 0.292 106 I C -2.199 174.187 176.117 0.449 0.000 0.998 106 I CA -3.063 58.479 61.300 0.403 0.000 1.267 106 I CB 1.092 39.259 38.000 0.279 0.000 1.386 106 I HN 0.236 nan 8.210 nan 0.000 0.476 107 P HA 0.133 nan 4.420 nan 0.000 0.271 107 P C 0.121 177.389 177.300 -0.053 0.000 1.218 107 P CA -0.130 63.001 63.100 0.052 0.000 0.780 107 P CB 1.588 33.239 31.700 -0.080 0.000 0.901 108 D N 0.887 121.200 120.400 -0.145 0.000 2.117 108 D HA -0.105 4.535 4.640 0.001 0.000 0.198 108 D C 0.051 176.037 176.300 -0.523 0.000 0.982 108 D CA 1.949 55.761 54.000 -0.313 0.000 0.828 108 D CB 0.060 40.671 40.800 -0.314 0.000 0.967 108 D HN 0.474 nan 8.370 nan 0.000 0.464 109 Y N -0.876 119.319 120.300 -0.175 0.000 2.524 109 Y HA 0.492 5.042 4.550 0.001 0.000 0.347 109 Y C -0.213 175.619 175.900 -0.113 0.000 1.005 109 Y CA -0.794 57.193 58.100 -0.188 0.000 1.025 109 Y CB 2.178 40.517 38.460 -0.201 0.000 1.275 109 Y HN -0.292 nan 8.280 nan 0.000 0.460 110 I N 3.880 124.516 120.570 0.110 0.000 2.468 110 I HA 0.524 4.695 4.170 0.001 0.000 0.284 110 I C -1.122 175.171 176.117 0.293 0.000 1.038 110 I CA -0.870 60.523 61.300 0.156 0.000 1.083 110 I CB 1.632 39.700 38.000 0.114 0.000 1.223 110 I HN 0.423 nan 8.210 nan 0.000 0.443 111 V N 4.635 124.683 119.914 0.224 0.000 3.102 111 V HA 1.104 5.224 4.120 0.001 0.000 0.312 111 V C -0.215 175.836 176.094 -0.071 0.000 1.135 111 V CA 0.148 62.494 62.300 0.077 0.000 1.022 111 V CB 1.901 33.704 31.823 -0.033 0.000 1.056 111 V HN 0.987 nan 8.190 nan 0.000 0.436 112 G N 3.510 112.068 108.800 -0.404 0.000 2.346 112 G HA2 0.121 4.081 3.960 0.001 0.000 0.294 112 G HA3 0.121 4.081 3.960 0.001 0.000 0.294 112 G C -0.459 174.046 174.900 -0.659 0.000 1.294 112 G CA 0.265 45.146 45.100 -0.366 0.000 0.962 112 G HN 1.490 nan 8.290 nan 0.000 0.508 113 D N -1.179 119.030 120.400 -0.319 0.000 2.355 113 D HA 0.205 4.846 4.640 0.001 0.000 0.218 113 D C 1.054 177.295 176.300 -0.097 0.000 1.004 113 D CA 0.219 54.081 54.000 -0.230 0.000 0.880 113 D CB -0.286 40.481 40.800 -0.054 0.000 0.911 113 D HN 0.736 nan 8.370 nan 0.000 0.528 114 F N 1.213 121.195 119.950 0.053 0.000 3.074 114 F HA -0.175 4.352 4.527 0.001 0.000 0.287 114 F C 0.345 176.172 175.800 0.045 0.000 0.932 114 F CA 0.324 58.355 58.000 0.050 0.000 0.995 114 F CB -2.522 36.508 39.000 0.051 0.000 0.966 114 F HN 0.195 nan 8.300 nan 0.000 0.721 115 D N -1.992 118.527 120.400 0.199 0.000 2.369 115 D HA 0.185 4.825 4.640 0.001 0.000 0.211 115 D C 1.467 177.833 176.300 0.111 0.000 1.077 115 D CA 0.898 54.976 54.000 0.130 0.000 0.842 115 D CB -0.221 40.631 40.800 0.087 0.000 0.947 115 D HN 0.334 nan 8.370 nan 0.000 0.509 116 S N -0.565 115.215 115.700 0.134 0.000 2.741 116 S HA 0.163 4.634 4.470 0.001 0.000 0.245 116 S C 0.768 175.428 174.600 0.099 0.000 1.083 116 S CA -0.578 57.685 58.200 0.105 0.000 0.873 116 S CB -0.053 63.209 63.200 0.104 0.000 0.814 116 S HN 0.217 nan 8.310 nan 0.000 0.476 117 I N 4.344 124.989 120.570 0.126 0.000 2.775 117 I HA 0.124 4.294 4.170 0.001 0.000 0.290 117 I C 0.294 176.425 176.117 0.025 0.000 1.203 117 I CA -0.004 61.342 61.300 0.076 0.000 1.433 117 I CB 0.900 38.925 38.000 0.041 0.000 1.354 117 I HN 0.547 nan 8.210 nan 0.000 0.579 118 S N 6.950 122.647 115.700 -0.004 0.000 2.565 118 S HA 0.357 4.827 4.470 0.001 0.000 0.274 118 S C -1.769 172.794 174.600 -0.062 0.000 1.309 118 S CA -1.102 57.078 58.200 -0.034 0.000 1.043 118 S CB 1.402 64.565 63.200 -0.062 0.000 0.939 118 S HN 0.514 nan 8.310 nan 0.000 0.504 119 P HA -0.149 nan 4.420 nan 0.000 0.216 119 P C 0.670 177.929 177.300 -0.068 0.000 1.157 119 P CA 1.510 64.579 63.100 -0.052 0.000 0.880 119 P CB -0.045 31.637 31.700 -0.030 0.000 0.791 120 D N -1.260 119.084 120.400 -0.092 0.000 2.092 120 D HA -0.128 4.512 4.640 0.001 0.000 0.193 120 D C 1.958 178.143 176.300 -0.192 0.000 0.994 120 D CA 1.003 54.926 54.000 -0.128 0.000 0.828 120 D CB -0.927 39.773 40.800 -0.168 0.000 0.963 120 D HN -0.086 nan 8.370 nan 0.000 0.450 121 V N 0.558 120.298 119.914 -0.290 0.000 2.295 121 V HA -0.251 3.869 4.120 0.001 0.000 0.246 121 V C 2.323 178.422 176.094 0.008 0.000 1.049 121 V CA 1.705 63.826 62.300 -0.298 0.000 1.024 121 V CB -0.471 31.235 31.823 -0.195 0.000 0.648 121 V HN 0.205 nan 8.190 nan 0.000 0.447 122 K N 0.520 120.910 120.400 -0.018 0.000 2.001 122 K HA -0.271 4.049 4.320 0.001 0.000 0.214 122 K C 2.283 178.888 176.600 0.009 0.000 1.050 122 K CA 2.472 58.742 56.287 -0.029 0.000 0.934 122 K CB -0.506 31.906 32.500 -0.147 0.000 0.718 122 K HN 0.684 nan 8.250 nan 0.000 0.443 123 T N -1.497 113.051 114.554 -0.009 0.000 2.788 123 T HA -0.232 4.118 4.350 0.001 0.000 0.268 123 T C 1.923 176.643 174.700 0.032 0.000 1.044 123 T CA 1.348 63.451 62.100 0.004 0.000 1.139 123 T CB -0.767 68.100 68.868 -0.002 0.000 0.867 123 T HN 0.423 nan 8.240 nan 0.000 0.454 124 Y N 1.497 121.750 120.300 -0.079 0.000 2.070 124 Y HA -0.202 4.348 4.550 0.001 0.000 0.280 124 Y C 2.227 178.109 175.900 -0.031 0.000 1.148 124 Y CA 1.388 59.433 58.100 -0.092 0.000 1.125 124 Y CB -0.699 37.608 38.460 -0.255 0.000 0.975 124 Y HN 0.191 nan 8.280 nan 0.000 0.492 125 Y N 0.724 121.125 120.300 0.168 0.000 2.314 125 Y HA -0.125 4.426 4.550 0.001 0.000 0.293 125 Y C 2.361 178.275 175.900 0.023 0.000 1.129 125 Y CA 1.488 59.639 58.100 0.086 0.000 1.201 125 Y CB -0.579 37.983 38.460 0.170 0.000 0.999 125 Y HN 0.285 nan 8.280 nan 0.000 0.541 126 E N -0.384 119.892 120.200 0.126 0.000 2.110 126 E HA -0.178 4.173 4.350 0.001 0.000 0.193 126 E C 2.123 178.726 176.600 0.004 0.000 0.988 126 E CA 1.575 58.006 56.400 0.053 0.000 0.804 126 E CB -0.270 29.439 29.700 0.016 0.000 0.745 126 E HN 0.453 nan 8.360 nan 0.000 0.458 127 S N -0.185 115.489 115.700 -0.044 0.000 2.607 127 S HA -0.074 4.397 4.470 0.001 0.000 0.224 127 S C 1.041 175.475 174.600 -0.277 0.000 0.969 127 S CA 0.605 58.718 58.200 -0.144 0.000 0.927 127 S CB -0.137 62.959 63.200 -0.173 0.000 0.772 127 S HN 0.276 nan 8.310 nan 0.000 0.533 128 H N 0.058 119.024 119.070 -0.174 0.000 2.592 128 H HA 0.457 5.014 4.556 0.001 0.000 0.279 128 H C 1.491 176.794 175.328 -0.042 0.000 1.089 128 H CA 0.122 56.086 56.048 -0.141 0.000 1.150 128 H CB 0.724 30.360 29.762 -0.211 0.000 1.575 128 H HN 0.480 nan 8.280 nan 0.000 0.547 129 G N -0.115 108.711 108.800 0.043 0.000 2.176 129 G HA2 -0.293 3.668 3.960 0.001 0.000 0.232 129 G HA3 -0.293 3.668 3.960 0.001 0.000 0.232 129 G C 0.331 175.238 174.900 0.011 0.000 0.986 129 G CA 0.132 45.247 45.100 0.025 0.000 0.643 129 G HN 0.304 nan 8.290 nan 0.000 0.522 130 S N 1.285 117.014 115.700 0.049 0.000 2.552 130 S HA 0.314 4.784 4.470 0.001 0.000 0.289 130 S C 0.595 175.139 174.600 -0.093 0.000 1.304 130 S CA 0.237 58.426 58.200 -0.019 0.000 1.063 130 S CB 0.751 63.989 63.200 0.064 0.000 0.848 130 S HN 0.440 nan 8.310 nan 0.000 0.499 131 K N 2.962 123.189 120.400 -0.288 0.000 2.316 131 K HA 0.226 4.547 4.320 0.001 0.000 0.289 131 K C -0.463 175.950 176.600 -0.311 0.000 1.070 131 K CA -0.274 55.727 56.287 -0.476 0.000 0.928 131 K CB 0.293 32.102 32.500 -1.152 0.000 1.039 131 K HN 0.391 nan 8.250 nan 0.000 0.480 132 I N 5.244 125.771 120.570 -0.071 0.000 2.325 132 I HA 0.221 4.392 4.170 0.001 0.000 0.291 132 I C 0.269 176.505 176.117 0.199 0.000 1.019 132 I CA -0.446 60.926 61.300 0.120 0.000 1.302 132 I CB 0.482 38.577 38.000 0.159 0.000 1.401 132 I HN 0.519 nan 8.210 nan 0.000 0.485 133 I N 6.468 127.174 120.570 0.227 0.000 2.537 133 I HA 0.321 4.491 4.170 0.001 0.000 0.276 133 I C 0.336 176.466 176.117 0.022 0.000 1.063 133 I CA -0.606 60.777 61.300 0.138 0.000 1.144 133 I CB 1.007 39.015 38.000 0.014 0.000 1.252 133 I HN 0.509 nan 8.210 nan 0.000 0.480 134 R N 5.227 125.758 120.500 0.051 0.000 2.340 134 R HA 0.334 4.675 4.340 0.001 0.000 0.300 134 R C -0.777 175.411 176.300 -0.186 0.000 1.069 134 R CA -0.161 55.776 56.100 -0.272 0.000 0.984 134 R CB 0.772 31.127 30.300 0.091 0.000 1.003 134 R HN 0.449 nan 8.270 nan 0.000 0.459 135 Q N 2.491 122.125 119.800 -0.277 0.000 2.294 135 Q HA 0.121 4.462 4.340 0.001 0.000 0.264 135 Q C -0.106 175.844 176.000 -0.083 0.000 0.992 135 Q CA -0.286 55.448 55.803 -0.115 0.000 0.747 135 Q CB 2.167 30.853 28.738 -0.087 0.000 1.262 135 Q HN 0.876 nan 8.270 nan 0.000 0.452 136 S N 0.060 115.751 115.700 -0.015 0.000 2.593 136 S HA 0.016 4.487 4.470 0.001 0.000 0.217 136 S C 0.988 175.630 174.600 0.069 0.000 0.966 136 S CA -0.098 58.113 58.200 0.019 0.000 0.914 136 S CB 0.277 63.499 63.200 0.037 0.000 0.776 136 S HN 0.413 nan 8.310 nan 0.000 0.523 137 S N 1.481 117.249 115.700 0.114 0.000 2.573 137 S HA 0.007 4.477 4.470 0.001 0.000 0.297 137 S C 0.919 175.623 174.600 0.174 0.000 1.280 137 S CA -0.192 58.134 58.200 0.211 0.000 1.061 137 S CB 0.337 63.745 63.200 0.347 0.000 0.812 137 S HN 0.477 nan 8.310 nan 0.000 0.500 138 Q N 3.455 123.357 119.800 0.170 0.000 2.280 138 Q HA 0.127 4.467 4.340 0.001 0.000 0.201 138 Q C 0.007 175.783 176.000 -0.374 0.000 0.890 138 Q CA 0.611 56.365 55.803 -0.081 0.000 0.947 138 Q CB 0.018 28.660 28.738 -0.160 0.000 1.081 138 Q HN 0.929 nan 8.270 nan 0.000 0.502 139 Y N -1.557 118.731 120.300 -0.020 0.000 2.445 139 Y HA 0.184 4.734 4.550 0.000 0.000 0.247 139 Y C -0.157 175.532 175.900 -0.351 0.000 1.129 139 Y CA -0.212 57.768 58.100 -0.200 0.000 1.251 139 Y CB 0.837 39.120 38.460 -0.294 0.000 1.176 139 Y HN -0.061 nan 8.280 nan 0.000 0.522 140 Y N 0.780 121.157 120.300 0.129 0.000 2.462 140 Y HA 0.313 4.864 4.550 0.001 0.000 0.346 140 Y C -0.156 175.775 175.900 0.052 0.000 0.976 140 Y CA -1.985 56.175 58.100 0.100 0.000 1.044 140 Y CB 0.990 39.524 38.460 0.123 0.000 1.230 140 Y HN -0.030 nan 8.280 nan 0.000 0.455 141 N N -0.057 118.765 118.700 0.203 0.000 2.447 141 N HA 0.128 4.868 4.740 0.001 0.000 0.271 141 N C 0.092 175.678 175.510 0.125 0.000 1.226 141 N CA -0.478 52.652 53.050 0.133 0.000 0.980 141 N CB 0.569 39.125 38.487 0.114 0.000 1.206 141 N HN 0.523 nan 8.380 nan 0.000 0.558 142 D N -0.707 119.751 120.400 0.097 0.000 2.182 142 D HA -0.145 4.495 4.640 0.001 0.000 0.201 142 D C 1.292 177.632 176.300 0.067 0.000 0.986 142 D CA 0.941 54.979 54.000 0.062 0.000 0.847 142 D CB -0.339 40.504 40.800 0.071 0.000 0.942 142 D HN 0.513 nan 8.370 nan 0.000 0.467 143 F N 1.853 121.803 119.950 0.000 0.000 2.075 143 F HA -0.227 4.300 4.527 0.001 0.000 0.297 143 F C 2.368 178.132 175.800 -0.061 0.000 1.113 143 F CA 1.627 59.621 58.000 -0.009 0.000 1.218 143 F CB -0.564 38.447 39.000 0.020 0.000 0.984 143 F HN -0.151 nan 8.300 nan 0.000 0.472 144 T N 0.631 115.212 114.554 0.044 0.000 2.746 144 T HA -0.200 4.150 4.350 0.001 0.000 0.267 144 T C 1.882 176.366 174.700 -0.361 0.000 1.039 144 T CA 1.840 63.837 62.100 -0.172 0.000 1.142 144 T CB -0.289 68.611 68.868 0.053 0.000 0.866 144 T HN 0.229 nan 8.240 nan 0.000 0.444 145 K N 1.002 121.303 120.400 -0.165 0.000 2.103 145 K HA -0.036 4.284 4.320 0.001 0.000 0.207 145 K C 2.736 179.223 176.600 -0.188 0.000 1.048 145 K CA 1.344 57.551 56.287 -0.134 0.000 0.930 145 K CB -0.143 32.316 32.500 -0.069 0.000 0.716 145 K HN 0.148 nan 8.250 nan 0.000 0.444 146 S N 0.873 116.427 115.700 -0.244 0.000 2.368 146 S HA -0.055 4.415 4.470 0.001 0.000 0.224 146 S C 1.866 176.238 174.600 -0.379 0.000 1.029 146 S CA 0.772 58.806 58.200 -0.276 0.000 0.988 146 S CB -0.099 62.945 63.200 -0.260 0.000 0.838 146 S HN 0.154 nan 8.310 nan 0.000 0.462 147 I N 1.611 121.861 120.570 -0.534 0.000 2.226 147 I HA -0.185 3.985 4.170 0.001 0.000 0.245 147 I C 2.130 177.950 176.117 -0.495 0.000 1.100 147 I CA 1.678 62.641 61.300 -0.561 0.000 1.374 147 I CB -1.525 36.086 38.000 -0.649 0.000 1.057 147 I HN 0.438 nan 8.210 nan 0.000 0.413 148 H N -0.811 117.970 119.070 -0.482 0.000 2.352 148 H HA -0.225 4.331 4.556 0.001 0.000 0.299 148 H C 2.539 177.587 175.328 -0.467 0.000 1.097 148 H CA 1.594 57.300 56.048 -0.570 0.000 1.311 148 H CB 0.052 29.585 29.762 -0.381 0.000 1.377 148 H HN 0.428 nan 8.280 nan 0.000 0.504 149 C N 0.664 119.849 119.300 -0.192 0.000 2.429 149 C HA -0.124 4.336 4.460 0.001 0.000 0.277 149 C C 2.602 177.391 174.990 -0.335 0.000 1.262 149 C CA 0.730 59.647 59.018 -0.168 0.000 1.733 149 C CB -1.202 26.397 27.740 -0.235 0.000 2.010 149 C HN 0.483 nan 8.230 nan 0.000 0.483 150 I N 0.460 120.812 120.570 -0.363 0.000 2.202 150 I HA -0.233 3.937 4.170 0.001 0.000 0.242 150 I C 2.831 178.803 176.117 -0.242 0.000 1.091 150 I CA 1.780 62.903 61.300 -0.295 0.000 1.368 150 I CB -0.594 37.251 38.000 -0.259 0.000 1.058 150 I HN 0.476 nan 8.210 nan 0.000 0.410 151 Q N 0.363 119.883 119.800 -0.467 0.000 2.084 151 Q HA -0.170 4.171 4.340 0.001 0.000 0.202 151 Q C 2.395 178.086 176.000 -0.514 0.000 0.978 151 Q CA 1.349 56.765 55.803 -0.645 0.000 0.844 151 Q CB -0.095 27.789 28.738 -1.424 0.000 0.898 151 Q HN 0.523 nan 8.270 nan 0.000 0.426 152 L N -0.466 120.428 121.223 -0.548 0.000 2.093 152 L HA -0.205 4.135 4.340 0.001 0.000 0.208 152 L C 2.453 178.845 176.870 -0.797 0.000 1.085 152 L CA 1.271 55.796 54.840 -0.524 0.000 0.755 152 L CB -0.478 41.252 42.059 -0.549 0.000 0.904 152 L HN 0.343 nan 8.230 nan 0.000 0.435 153 H N -0.415 118.181 119.070 -0.789 0.000 2.319 153 H HA -0.253 4.304 4.556 0.001 0.000 0.299 153 H C 1.847 176.842 175.328 -0.555 0.000 1.092 153 H CA 2.015 57.646 56.048 -0.695 0.000 1.302 153 H CB -0.226 29.239 29.762 -0.494 0.000 1.373 153 H HN 0.244 nan 8.280 nan 0.000 0.497 154 Y N 0.031 120.125 120.300 -0.343 0.000 2.632 154 Y HA -0.067 4.483 4.550 0.001 0.000 0.301 154 Y C 2.033 177.718 175.900 -0.358 0.000 1.172 154 Y CA 0.599 58.483 58.100 -0.359 0.000 1.328 154 Y CB 0.248 38.545 38.460 -0.272 0.000 1.016 154 Y HN 0.385 nan 8.280 nan 0.000 0.529 155 Q N -1.672 117.998 119.800 -0.216 0.000 2.387 155 Q HA 0.115 4.455 4.340 0.001 0.000 0.212 155 Q C 1.561 177.520 176.000 -0.067 0.000 0.925 155 Q CA 0.756 56.492 55.803 -0.112 0.000 0.901 155 Q CB 0.074 28.805 28.738 -0.013 0.000 1.020 155 Q HN 0.389 nan 8.270 nan 0.000 0.545 156 L N 0.770 121.822 121.223 -0.285 0.000 2.537 156 L HA 0.153 4.493 4.340 0.001 0.000 0.224 156 L C 1.844 178.590 176.870 -0.207 0.000 1.065 156 L CA 0.597 55.291 54.840 -0.243 0.000 0.860 156 L CB -0.811 41.037 42.059 -0.352 0.000 1.086 156 L HN 0.212 nan 8.230 nan 0.000 0.482 157 N N 0.489 118.934 118.700 -0.425 0.000 2.061 157 N HA -0.271 4.469 4.740 0.001 0.000 0.193 157 N C 1.902 177.427 175.510 0.025 0.000 1.030 157 N CA 1.820 54.799 53.050 -0.118 0.000 0.856 157 N CB -0.030 38.245 38.487 -0.352 0.000 1.023 157 N HN 0.550 nan 8.380 nan 0.000 0.424 158 H N -0.506 118.448 119.070 -0.194 0.000 2.518 158 H HA -0.002 4.555 4.556 0.001 0.000 0.292 158 H C 1.288 176.599 175.328 -0.029 0.000 1.068 158 H CA 1.434 57.432 56.048 -0.084 0.000 1.275 158 H CB -0.894 28.819 29.762 -0.083 0.000 1.375 158 H HN 0.160 nan 8.280 nan 0.000 0.563 159 T N 0.613 114.899 114.554 -0.447 0.000 2.781 159 T HA 0.029 4.380 4.350 0.001 0.000 0.252 159 T C 0.752 175.396 174.700 -0.094 0.000 1.039 159 T CA 1.210 63.093 62.100 -0.362 0.000 1.147 159 T CB 0.146 68.818 68.868 -0.327 0.000 0.865 159 T HN 0.607 nan 8.240 nan 0.000 0.423 160 K N 1.227 121.643 120.400 0.027 0.000 2.565 160 K HA 0.516 4.836 4.320 0.001 0.000 0.249 160 K C -0.252 176.504 176.600 0.259 0.000 0.958 160 K CA -0.525 55.828 56.287 0.111 0.000 0.806 160 K CB 2.200 34.758 32.500 0.097 0.000 1.194 160 K HN -0.223 nan 8.250 nan 0.000 0.434 161 E N 1.915 122.238 120.200 0.206 0.000 2.267 161 E HA -0.196 4.154 4.350 0.001 0.000 0.197 161 E C 0.610 177.396 176.600 0.310 0.000 0.998 161 E CA 1.662 58.227 56.400 0.274 0.000 0.830 161 E CB 0.136 29.932 29.700 0.161 0.000 0.751 161 E HN 0.740 nan 8.360 nan 0.000 0.491 162 N N -0.189 118.586 118.700 0.126 0.000 2.389 162 N HA -0.041 4.699 4.740 0.001 0.000 0.260 162 N C 1.097 176.398 175.510 -0.349 0.000 1.191 162 N CA -0.163 52.755 53.050 -0.221 0.000 0.885 162 N CB -0.773 37.541 38.487 -0.289 0.000 1.162 162 N HN 0.340 nan 8.380 nan 0.000 0.512 163 W N 1.061 122.398 121.300 0.061 0.000 2.341 163 W HA -0.176 4.485 4.660 0.001 0.000 0.283 163 W C 0.725 177.281 176.519 0.061 0.000 1.215 163 W CA 0.302 57.682 57.345 0.058 0.000 1.211 163 W CB -1.226 28.308 29.460 0.125 0.000 1.131 163 W HN 0.113 nan 8.180 nan 0.000 0.552 164 F N 1.480 120.760 119.950 -1.117 0.000 2.558 164 F HA 0.300 4.828 4.527 0.001 0.000 0.298 164 F C 0.864 176.430 175.800 -0.390 0.000 1.119 164 F CA -0.433 56.944 58.000 -1.037 0.000 1.451 164 F CB -1.256 36.943 39.000 -1.335 0.000 1.091 164 F HN -0.207 nan 8.300 nan 0.000 0.563 165 E N 0.882 120.449 120.200 -1.055 0.000 2.383 165 E HA 0.162 4.513 4.350 0.001 0.000 0.264 165 E C 0.752 177.187 176.600 -0.275 0.000 1.050 165 E CA 0.381 56.397 56.400 -0.640 0.000 0.896 165 E CB 0.771 30.059 29.700 -0.687 0.000 0.982 165 E HN 0.257 nan 8.360 nan 0.000 0.424 166 S N -0.654 114.953 115.700 -0.156 0.000 3.261 166 S HA -0.204 4.267 4.470 0.001 0.000 0.287 166 S C 0.414 174.993 174.600 -0.035 0.000 1.281 166 S CA 0.859 59.012 58.200 -0.077 0.000 1.053 166 S CB -1.992 61.162 63.200 -0.076 0.000 1.251 166 S HN 0.627 nan 8.310 nan 0.000 0.659 167 I N -0.661 119.894 120.570 -0.025 0.000 2.886 167 I HA 0.476 4.647 4.170 0.001 0.000 0.299 167 I C 0.573 176.704 176.117 0.023 0.000 1.044 167 I CA -0.708 60.604 61.300 0.020 0.000 1.310 167 I CB 0.446 38.478 38.000 0.053 0.000 1.441 167 I HN 0.038 nan 8.210 nan 0.000 0.578 168 D N 3.104 123.523 120.400 0.032 0.000 2.488 168 D HA -0.056 4.585 4.640 0.001 0.000 0.238 168 D C 0.663 176.983 176.300 0.033 0.000 1.138 168 D CA 0.392 54.411 54.000 0.031 0.000 0.873 168 D CB 1.028 41.848 40.800 0.034 0.000 1.183 168 D HN 0.686 nan 8.370 nan 0.000 0.458 169 E N 1.832 122.051 120.200 0.033 0.000 2.347 169 E HA -0.077 4.273 4.350 0.001 0.000 0.196 169 E C 1.658 178.279 176.600 0.034 0.000 1.008 169 E CA 0.337 56.757 56.400 0.033 0.000 0.852 169 E CB 0.516 30.239 29.700 0.038 0.000 0.783 169 E HN 0.342 nan 8.360 nan 0.000 0.505 170 V N 1.654 121.597 119.914 0.047 0.000 2.326 170 V HA -0.093 4.027 4.120 0.001 0.000 0.238 170 V C 0.899 177.042 176.094 0.082 0.000 1.038 170 V CA 1.573 63.915 62.300 0.069 0.000 1.032 170 V CB -0.004 31.869 31.823 0.084 0.000 0.675 170 V HN 0.321 nan 8.190 nan 0.000 0.467 171 D N -0.857 119.589 120.400 0.076 0.000 2.940 171 D HA 0.189 4.829 4.640 0.001 0.000 0.366 171 D C 1.293 177.601 176.300 0.014 0.000 1.446 171 D CA 0.502 54.536 54.000 0.056 0.000 0.780 171 D CB -0.022 40.864 40.800 0.143 0.000 1.206 171 D HN 0.211 nan 8.370 nan 0.000 0.454 172 G N 0.870 109.685 108.800 0.025 0.000 2.440 172 G HA2 -0.231 3.730 3.960 0.001 0.000 0.218 172 G HA3 -0.231 3.730 3.960 0.001 0.000 0.218 172 G C 1.457 176.378 174.900 0.036 0.000 1.154 172 G CA 0.638 45.759 45.100 0.035 0.000 0.767 172 G HN 0.350 nan 8.290 nan 0.000 0.552 173 L N 0.564 121.801 121.223 0.023 0.000 2.017 173 L HA -0.097 4.244 4.340 0.001 0.000 0.208 173 L C 3.441 180.238 176.870 -0.122 0.000 1.073 173 L CA 1.156 56.009 54.840 0.022 0.000 0.745 173 L CB -0.515 41.562 42.059 0.029 0.000 0.894 173 L HN 0.319 nan 8.230 nan 0.000 0.432 174 A N 0.154 122.845 122.820 -0.214 0.000 1.877 174 A HA -0.215 4.106 4.320 0.001 0.000 0.216 174 A C 2.333 179.826 177.584 -0.152 0.000 1.186 174 A CA 1.725 53.538 52.037 -0.372 0.000 0.620 174 A CB -0.349 18.331 19.000 -0.534 0.000 0.822 174 A HN 0.317 nan 8.150 nan 0.000 0.443 175 K N -0.525 119.842 120.400 -0.055 0.000 1.985 175 K HA -0.065 4.256 4.320 0.001 0.000 0.210 175 K C 2.036 178.638 176.600 0.003 0.000 1.047 175 K CA 1.395 57.680 56.287 -0.004 0.000 0.932 175 K CB -0.482 32.029 32.500 0.018 0.000 0.716 175 K HN 0.460 nan 8.250 nan 0.000 0.439 176 L N 0.606 121.848 121.223 0.031 0.000 2.013 176 L HA -0.245 4.096 4.340 0.001 0.000 0.212 176 L C 2.341 179.258 176.870 0.078 0.000 1.073 176 L CA 1.562 56.443 54.840 0.068 0.000 0.753 176 L CB -0.323 41.819 42.059 0.138 0.000 0.890 176 L HN 0.531 nan 8.230 nan 0.000 0.432 177 W N 0.815 122.004 121.300 -0.184 0.000 2.342 177 W HA -0.286 4.374 4.660 0.000 0.000 0.297 177 W C 2.372 178.810 176.519 -0.136 0.000 1.213 177 W CA 1.856 59.072 57.345 -0.216 0.000 1.251 177 W CB -0.243 28.961 29.460 -0.426 0.000 1.136 177 W HN 0.414 nan 8.180 nan 0.000 0.526 178 N N 0.351 118.991 118.700 -0.099 0.000 2.080 178 N HA -0.126 4.615 4.740 0.001 0.000 0.189 178 N C 2.005 177.425 175.510 -0.150 0.000 1.036 178 N CA 1.894 54.856 53.050 -0.147 0.000 0.846 178 N CB -0.829 37.635 38.487 -0.040 0.000 1.015 178 N HN 0.123 nan 8.380 nan 0.000 0.423 179 G N 1.651 110.399 108.800 -0.087 0.000 2.422 179 G HA2 -0.213 3.748 3.960 0.001 0.000 0.218 179 G HA3 -0.213 3.748 3.960 0.001 0.000 0.218 179 G C 1.557 176.395 174.900 -0.104 0.000 1.146 179 G CA 0.475 45.532 45.100 -0.073 0.000 0.769 179 G HN 0.313 nan 8.290 nan 0.000 0.547 180 L N 0.995 122.139 121.223 -0.132 0.000 2.083 180 L HA -0.003 4.338 4.340 0.001 0.000 0.209 180 L C 2.284 179.016 176.870 -0.230 0.000 1.083 180 L CA 1.904 56.650 54.840 -0.156 0.000 0.752 180 L CB -0.519 41.450 42.059 -0.150 0.000 0.899 180 L HN 0.143 nan 8.230 nan 0.000 0.433 181 N N -0.466 118.034 118.700 -0.332 0.000 2.171 181 N HA -0.109 4.631 4.740 0.001 0.000 0.184 181 N C 1.457 176.857 175.510 -0.183 0.000 1.021 181 N CA 1.162 54.023 53.050 -0.315 0.000 0.854 181 N CB -0.331 37.912 38.487 -0.406 0.000 0.994 181 N HN 0.330 nan 8.380 nan 0.000 0.426 182 N N -0.320 118.292 118.700 -0.147 0.000 2.453 182 N HA -0.067 4.674 4.740 0.001 0.000 0.183 182 N C 1.095 176.558 175.510 -0.079 0.000 1.041 182 N CA 0.571 53.564 53.050 -0.095 0.000 0.900 182 N CB -0.134 38.309 38.487 -0.073 0.000 0.961 182 N HN 0.118 nan 8.380 nan 0.000 0.443 183 S N -0.306 115.342 115.700 -0.087 0.000 2.556 183 S HA 0.090 4.561 4.470 0.001 0.000 0.216 183 S C 0.389 174.948 174.600 -0.068 0.000 0.970 183 S CA -0.135 58.025 58.200 -0.066 0.000 0.912 183 S CB -0.115 63.049 63.200 -0.059 0.000 0.790 183 S HN 0.192 nan 8.310 nan 0.000 0.504 184 S N 1.750 117.397 115.700 -0.088 0.000 3.587 184 S HA -0.130 4.340 4.470 0.001 0.000 0.337 184 S C -0.095 174.462 174.600 -0.072 0.000 1.119 184 S CA 0.887 59.038 58.200 -0.081 0.000 0.976 184 S CB -1.361 61.804 63.200 -0.058 0.000 0.922 184 S HN 0.652 nan 8.310 nan 0.000 0.503 185 D N 0.797 121.147 120.400 -0.084 0.000 2.427 185 D HA 0.212 4.853 4.640 0.001 0.000 0.224 185 D C 0.032 176.292 176.300 -0.068 0.000 1.157 185 D CA 0.194 54.157 54.000 -0.061 0.000 0.828 185 D CB 0.570 41.340 40.800 -0.049 0.000 0.974 185 D HN 0.294 nan 8.370 nan 0.000 0.498 186 V N 1.519 121.375 119.914 -0.098 0.000 2.394 186 V HA 0.134 4.254 4.120 0.001 0.000 0.282 186 V C 0.698 176.766 176.094 -0.044 0.000 1.031 186 V CA -0.728 61.515 62.300 -0.095 0.000 0.881 186 V CB 2.185 33.883 31.823 -0.208 0.000 0.982 186 V HN -0.168 nan 8.190 nan 0.000 0.451 187 V N 6.105 126.009 119.914 -0.018 0.000 2.287 187 V HA 0.026 4.146 4.120 0.001 0.000 0.246 187 V C 1.291 177.384 176.094 -0.002 0.000 1.165 187 V CA 0.490 62.780 62.300 -0.018 0.000 1.088 187 V CB 0.907 32.707 31.823 -0.039 0.000 1.242 187 V HN 0.799 nan 8.190 nan 0.000 0.497 188 V N 3.827 123.743 119.914 0.003 0.000 3.026 188 V HA -0.082 4.039 4.120 0.001 0.000 0.265 188 V C 1.180 177.285 176.094 0.018 0.000 1.121 188 V CA 1.803 64.119 62.300 0.027 0.000 1.142 188 V CB -0.261 31.573 31.823 0.018 0.000 0.730 188 V HN 1.041 nan 8.190 nan 0.000 0.503 189 D N 0.838 121.235 120.400 -0.004 0.000 2.485 189 D HA 0.228 4.869 4.640 0.001 0.000 0.256 189 D C -0.397 175.885 176.300 -0.031 0.000 1.141 189 D CA -0.185 53.807 54.000 -0.013 0.000 0.942 189 D CB 0.983 41.776 40.800 -0.011 0.000 1.003 189 D HN 0.443 nan 8.370 nan 0.000 0.507 190 I N 0.730 121.270 120.570 -0.050 0.000 2.586 190 I HA 0.151 4.321 4.170 0.001 0.000 0.288 190 I C -1.487 174.567 176.117 -0.106 0.000 1.147 190 I CA -0.642 60.603 61.300 -0.092 0.000 1.047 190 I CB 2.001 39.889 38.000 -0.188 0.000 1.244 190 I HN -0.043 nan 8.210 nan 0.000 0.429 191 D N 8.842 129.212 120.400 -0.050 0.000 2.325 191 D HA 0.354 4.994 4.640 0.001 0.000 0.251 191 D C -0.305 175.936 176.300 -0.099 0.000 1.196 191 D CA 0.142 54.104 54.000 -0.064 0.000 0.866 191 D CB 1.642 42.420 40.800 -0.037 0.000 1.101 191 D HN 0.254 nan 8.370 nan 0.000 0.476 192 I N 1.613 122.073 120.570 -0.184 0.000 2.509 192 I HA 0.215 4.386 4.170 0.001 0.000 0.293 192 I C 0.342 176.322 176.117 -0.227 0.000 1.020 192 I CA -0.514 60.635 61.300 -0.252 0.000 1.088 192 I CB 1.935 39.705 38.000 -0.383 0.000 1.267 192 I HN 0.044 nan 8.210 nan 0.000 0.430 193 T N 6.880 121.303 114.554 -0.218 0.000 2.791 193 T HA 0.621 4.972 4.350 0.001 0.000 0.288 193 T C 0.007 174.485 174.700 -0.370 0.000 0.999 193 T CA -0.256 61.660 62.100 -0.307 0.000 0.952 193 T CB 0.999 69.714 68.868 -0.255 0.000 0.938 193 T HN 0.257 nan 8.240 nan 0.000 0.444 194 I N 3.828 124.141 120.570 -0.427 0.000 2.355 194 I HA 0.337 4.507 4.170 0.001 0.000 0.288 194 I C -0.868 175.004 176.117 -0.407 0.000 0.999 194 I CA -0.954 60.136 61.300 -0.350 0.000 1.163 194 I CB 0.928 38.754 38.000 -0.289 0.000 1.316 194 I HN 0.555 nan 8.210 nan 0.000 0.454 195 Y N 5.642 125.880 120.300 -0.103 0.000 2.350 195 Y HA 0.376 4.926 4.550 0.001 0.000 0.340 195 Y C 0.180 176.021 175.900 -0.098 0.000 1.006 195 Y CA -0.581 57.453 58.100 -0.110 0.000 1.166 195 Y CB 1.171 39.530 38.460 -0.169 0.000 1.168 195 Y HN 0.205 nan 8.280 nan 0.000 0.502 196 V N 6.074 126.018 119.914 0.049 0.000 2.384 196 V HA 0.388 4.508 4.120 0.001 0.000 0.287 196 V C -0.143 176.076 176.094 0.207 0.000 1.020 196 V CA -0.949 61.424 62.300 0.121 0.000 0.850 196 V CB 1.272 33.190 31.823 0.158 0.000 0.987 196 V HN 0.589 nan 8.190 nan 0.000 0.436 197 L N 4.704 126.026 121.223 0.164 0.000 2.325 197 L HA 0.598 4.938 4.340 0.001 0.000 0.278 197 L C 0.653 177.614 176.870 0.152 0.000 1.023 197 L CA -0.679 54.245 54.840 0.140 0.000 0.811 197 L CB 1.318 43.424 42.059 0.078 0.000 1.249 197 L HN 0.738 nan 8.230 nan 0.000 0.431 198 N N 0.945 119.722 118.700 0.129 0.000 2.782 198 N HA -0.214 4.527 4.740 0.001 0.000 0.251 198 N C 0.557 176.122 175.510 0.091 0.000 1.101 198 N CA 1.110 54.221 53.050 0.102 0.000 0.764 198 N CB -0.949 37.596 38.487 0.096 0.000 1.122 198 N HN 0.815 nan 8.380 nan 0.000 0.561 199 A N -0.710 122.173 122.820 0.106 0.000 2.195 199 A HA 0.272 4.593 4.320 0.001 0.000 0.210 199 A C 0.803 178.282 177.584 -0.175 0.000 1.165 199 A CA 0.511 52.552 52.037 0.007 0.000 0.806 199 A CB 0.567 19.643 19.000 0.127 0.000 0.847 199 A HN 0.223 nan 8.150 nan 0.000 0.482 200 I N -1.884 118.611 120.570 -0.126 0.000 2.740 200 I HA 0.568 4.739 4.170 0.001 0.000 0.303 200 I C 1.334 177.427 176.117 -0.040 0.000 1.044 200 I CA 0.549 61.756 61.300 -0.156 0.000 1.064 200 I CB 0.825 38.717 38.000 -0.180 0.000 1.249 200 I HN 0.400 nan 8.210 nan 0.000 0.433 201 G N 3.223 112.016 108.800 -0.012 0.000 2.217 201 G HA2 -0.189 3.771 3.960 0.001 0.000 0.246 201 G HA3 -0.189 3.771 3.960 0.001 0.000 0.246 201 G C 0.560 175.488 174.900 0.047 0.000 0.990 201 G CA 0.208 45.329 45.100 0.035 0.000 0.627 201 G HN 1.029 nan 8.290 nan 0.000 0.522 202 G N -0.372 108.448 108.800 0.034 0.000 3.022 202 G HA2 0.510 4.471 3.960 0.001 0.000 0.157 202 G HA3 0.510 4.471 3.960 0.001 0.000 0.157 202 G C 0.332 175.270 174.900 0.063 0.000 1.468 202 G CA -0.005 45.120 45.100 0.043 0.000 1.058 202 G HN 0.515 nan 8.290 nan 0.000 0.581 203 R N -0.318 120.212 120.500 0.051 0.000 2.502 203 R HA 0.017 4.357 4.340 0.001 0.000 0.292 203 R C 1.107 177.462 176.300 0.092 0.000 0.998 203 R CA -0.236 55.906 56.100 0.070 0.000 1.056 203 R CB -0.047 30.277 30.300 0.041 0.000 0.939 203 R HN 0.381 nan 8.270 nan 0.000 0.411 204 F N 3.765 123.694 119.950 -0.035 0.000 2.161 204 F HA -0.268 4.259 4.527 0.000 0.000 0.300 204 F C 1.980 177.748 175.800 -0.054 0.000 1.089 204 F CA 2.375 60.348 58.000 -0.045 0.000 1.282 204 F CB -0.053 38.926 39.000 -0.035 0.000 1.010 204 F HN 0.729 nan 8.300 nan 0.000 0.485 205 D N -0.273 120.095 120.400 -0.054 0.000 2.219 205 D HA -0.268 4.373 4.640 0.001 0.000 0.205 205 D C 1.975 178.159 176.300 -0.193 0.000 0.970 205 D CA 1.228 55.139 54.000 -0.147 0.000 0.851 205 D CB -0.939 39.833 40.800 -0.046 0.000 0.943 205 D HN 0.532 nan 8.370 nan 0.000 0.488 206 Q N 0.723 120.433 119.800 -0.150 0.000 2.083 206 Q HA -0.112 4.228 4.340 0.001 0.000 0.198 206 Q C 1.761 177.599 176.000 -0.269 0.000 0.969 206 Q CA 1.551 57.259 55.803 -0.159 0.000 0.838 206 Q CB -0.073 28.612 28.738 -0.088 0.000 0.900 206 Q HN 0.165 nan 8.270 nan 0.000 0.436 207 T N 0.626 114.996 114.554 -0.306 0.000 2.708 207 T HA -0.114 4.236 4.350 0.001 0.000 0.266 207 T C 1.898 176.316 174.700 -0.470 0.000 1.037 207 T CA 1.535 63.400 62.100 -0.392 0.000 1.146 207 T CB -0.231 68.430 68.868 -0.346 0.000 0.865 207 T HN 0.124 nan 8.240 nan 0.000 0.435 208 V N 1.341 120.926 119.914 -0.550 0.000 2.343 208 V HA -0.168 3.952 4.120 0.001 0.000 0.247 208 V C 2.629 178.554 176.094 -0.282 0.000 1.051 208 V CA 1.697 63.733 62.300 -0.440 0.000 1.036 208 V CB -0.667 30.866 31.823 -0.484 0.000 0.654 208 V HN 0.348 nan 8.190 nan 0.000 0.451 209 Q N 0.413 120.057 119.800 -0.260 0.000 2.124 209 Q HA -0.159 4.181 4.340 0.001 0.000 0.202 209 Q C 2.348 178.196 176.000 -0.254 0.000 0.977 209 Q CA 2.223 57.913 55.803 -0.188 0.000 0.850 209 Q CB -0.474 28.177 28.738 -0.145 0.000 0.901 209 Q HN 0.618 nan 8.270 nan 0.000 0.429 210 S N -0.069 115.375 115.700 -0.428 0.000 2.368 210 S HA -0.103 4.367 4.470 0.001 0.000 0.225 210 S C 1.692 176.107 174.600 -0.309 0.000 1.030 210 S CA 1.162 58.987 58.200 -0.624 0.000 0.999 210 S CB -0.246 62.448 63.200 -0.845 0.000 0.844 210 S HN 0.362 nan 8.310 nan 0.000 0.459 211 I N 2.441 122.835 120.570 -0.294 0.000 2.252 211 I HA -0.126 4.044 4.170 0.001 0.000 0.245 211 I C 2.304 178.476 176.117 0.092 0.000 1.102 211 I CA 1.154 62.391 61.300 -0.105 0.000 1.385 211 I CB -1.675 36.266 38.000 -0.099 0.000 1.064 211 I HN 0.292 nan 8.210 nan 0.000 0.414 212 N N 1.127 119.855 118.700 0.047 0.000 2.069 212 N HA -0.234 4.506 4.740 0.001 0.000 0.191 212 N C 1.786 177.391 175.510 0.157 0.000 1.031 212 N CA 1.584 54.702 53.050 0.114 0.000 0.852 212 N CB -0.040 38.461 38.487 0.023 0.000 1.018 212 N HN 0.235 nan 8.380 nan 0.000 0.423 213 Q N -0.045 119.824 119.800 0.116 0.000 2.124 213 Q HA -0.095 4.246 4.340 0.001 0.000 0.202 213 Q C 2.068 178.196 176.000 0.213 0.000 0.977 213 Q CA 0.619 56.542 55.803 0.200 0.000 0.850 213 Q CB -0.717 28.211 28.738 0.317 0.000 0.901 213 Q HN 0.441 nan 8.270 nan 0.000 0.429 214 L N -0.225 121.110 121.223 0.186 0.000 2.012 214 L HA -0.210 4.130 4.340 0.001 0.000 0.210 214 L C 2.023 178.913 176.870 0.034 0.000 1.073 214 L CA 1.824 56.726 54.840 0.103 0.000 0.748 214 L CB -0.815 41.301 42.059 0.096 0.000 0.891 214 L HN 0.081 nan 8.230 nan 0.000 0.431 215 Y N -0.491 119.847 120.300 0.063 0.000 2.200 215 Y HA -0.178 4.373 4.550 0.001 0.000 0.290 215 Y C 2.463 178.382 175.900 0.032 0.000 1.137 215 Y CA 1.902 60.023 58.100 0.036 0.000 1.163 215 Y CB -0.384 38.088 38.460 0.020 0.000 0.988 215 Y HN 0.163 nan 8.280 nan 0.000 0.518 216 I N -0.714 119.986 120.570 0.216 0.000 2.252 216 I HA -0.350 3.821 4.170 0.001 0.000 0.245 216 I C 2.212 178.388 176.117 0.098 0.000 1.102 216 I CA 1.465 62.846 61.300 0.135 0.000 1.385 216 I CB -0.364 37.721 38.000 0.143 0.000 1.064 216 I HN 0.253 nan 8.210 nan 0.000 0.414 217 M N 0.017 119.707 119.600 0.149 0.000 2.213 217 M HA -0.219 4.262 4.480 0.001 0.000 0.263 217 M C 1.978 178.342 176.300 0.106 0.000 1.062 217 M CA 1.768 57.189 55.300 0.202 0.000 1.105 217 M CB -0.661 32.062 32.600 0.206 0.000 1.385 217 M HN 0.242 nan 8.290 nan 0.000 0.417 218 N N 0.486 119.218 118.700 0.053 0.000 2.270 218 N HA -0.167 4.574 4.740 0.001 0.000 0.181 218 N C 1.563 177.072 175.510 -0.001 0.000 1.016 218 N CA 1.167 54.228 53.050 0.018 0.000 0.870 218 N CB 0.060 38.550 38.487 0.004 0.000 0.979 218 N HN 0.369 nan 8.380 nan 0.000 0.431 219 E N -0.481 119.718 120.200 -0.002 0.000 2.072 219 E HA -0.153 4.197 4.350 0.001 0.000 0.191 219 E C 0.620 177.143 176.600 -0.127 0.000 0.985 219 E CA 1.316 57.697 56.400 -0.031 0.000 0.801 219 E CB 0.043 29.740 29.700 -0.004 0.000 0.750 219 E HN 0.379 nan 8.360 nan 0.000 0.452 220 D N -0.990 119.249 120.400 -0.269 0.000 2.240 220 D HA -0.049 4.592 4.640 0.001 0.000 0.206 220 D C -0.230 175.605 176.300 -0.776 0.000 0.963 220 D CA 0.845 54.474 54.000 -0.618 0.000 0.863 220 D CB 0.281 40.491 40.800 -0.983 0.000 0.973 220 D HN 0.243 nan 8.370 nan 0.000 0.501 221 Y N -0.129 120.206 120.300 0.058 0.000 2.592 221 Y HA 0.272 4.823 4.550 0.001 0.000 0.354 221 Y C -1.821 174.074 175.900 -0.008 0.000 1.063 221 Y CA -2.223 55.900 58.100 0.038 0.000 1.205 221 Y CB 1.198 39.689 38.460 0.051 0.000 1.106 221 Y HN -0.132 nan 8.280 nan 0.000 0.649 222 P HA -0.176 nan 4.420 nan 0.000 0.221 222 P C 0.740 178.039 177.300 -0.000 0.000 1.145 222 P CA 1.367 64.477 63.100 0.017 0.000 0.795 222 P CB 0.532 32.234 31.700 0.003 0.000 0.775 223 K N -0.540 119.869 120.400 0.016 0.000 2.432 223 K HA 0.093 4.414 4.320 0.001 0.000 0.196 223 K C 0.433 176.993 176.600 -0.068 0.000 1.038 223 K CA 0.150 56.422 56.287 -0.025 0.000 0.986 223 K CB 0.124 32.614 32.500 -0.016 0.000 0.782 223 K HN 0.033 nan 8.250 nan 0.000 0.485 224 V N 2.109 121.990 119.914 -0.055 0.000 2.406 224 V HA 0.089 4.209 4.120 0.001 0.000 0.272 224 V C -0.035 175.950 176.094 -0.182 0.000 1.043 224 V CA -0.360 61.863 62.300 -0.128 0.000 0.915 224 V CB 1.393 33.152 31.823 -0.107 0.000 0.988 224 V HN 0.047 nan 8.190 nan 0.000 0.466 225 T N 5.154 119.545 114.554 -0.270 0.000 2.749 225 T HA 0.509 4.860 4.350 0.001 0.000 0.287 225 T C -0.212 174.153 174.700 -0.557 0.000 0.970 225 T CA -0.286 61.565 62.100 -0.414 0.000 0.980 225 T CB 1.359 69.959 68.868 -0.445 0.000 0.924 225 T HN 0.342 nan 8.240 nan 0.000 0.456 226 V N 4.591 124.143 119.914 -0.603 0.000 2.435 226 V HA 0.556 4.676 4.120 0.001 0.000 0.290 226 V C -0.873 174.758 176.094 -0.772 0.000 1.030 226 V CA -0.773 61.154 62.300 -0.622 0.000 0.881 226 V CB 1.026 32.549 31.823 -0.500 0.000 0.983 226 V HN 0.751 nan 8.190 nan 0.000 0.445 227 F N 4.253 123.926 119.950 -0.462 0.000 2.477 227 F HA 0.602 5.130 4.527 0.001 0.000 0.335 227 F C -0.369 175.279 175.800 -0.255 0.000 1.130 227 F CA -0.870 56.963 58.000 -0.279 0.000 0.948 227 F CB 1.523 40.370 39.000 -0.254 0.000 1.154 227 F HN 0.290 nan 8.300 nan 0.000 0.439 228 F N 4.594 124.674 119.950 0.216 0.000 2.404 228 F HA 0.468 4.996 4.527 0.001 0.000 0.358 228 F C 0.221 176.108 175.800 0.145 0.000 1.120 228 F CA -0.642 57.441 58.000 0.137 0.000 1.144 228 F CB 0.715 39.758 39.000 0.073 0.000 1.133 228 F HN 0.195 nan 8.300 nan 0.000 0.495 229 I N 3.708 124.440 120.570 0.270 0.000 2.330 229 I HA 0.305 4.476 4.170 0.001 0.000 0.289 229 I C 0.304 176.524 176.117 0.172 0.000 1.001 229 I CA -0.326 61.078 61.300 0.175 0.000 1.193 229 I CB 1.422 39.443 38.000 0.035 0.000 1.345 229 I HN 0.649 nan 8.210 nan 0.000 0.461 230 T N 0.130 114.784 114.554 0.167 0.000 2.804 230 T HA 0.278 4.628 4.350 0.001 0.000 0.272 230 T C 0.953 175.727 174.700 0.122 0.000 0.986 230 T CA -0.449 61.729 62.100 0.130 0.000 0.999 230 T CB 1.552 70.485 68.868 0.108 0.000 1.307 230 T HN 0.439 nan 8.240 nan 0.000 0.586 231 T N 1.107 115.721 114.554 0.099 0.000 2.915 231 T HA -0.005 4.345 4.350 0.001 0.000 0.269 231 T C 1.583 176.343 174.700 0.100 0.000 1.071 231 T CA 1.006 63.161 62.100 0.092 0.000 1.132 231 T CB -0.316 68.596 68.868 0.073 0.000 0.878 231 T HN 0.589 nan 8.240 nan 0.000 0.479 232 N N 1.006 119.768 118.700 0.103 0.000 2.414 232 N HA 0.090 4.830 4.740 0.001 0.000 0.177 232 N C -0.072 175.523 175.510 0.142 0.000 1.062 232 N CA 0.590 53.705 53.050 0.109 0.000 0.890 232 N CB 0.630 39.169 38.487 0.087 0.000 1.070 232 N HN 0.594 nan 8.380 nan 0.000 0.454 233 D N -0.660 119.834 120.400 0.158 0.000 2.838 233 D HA 0.338 4.979 4.640 0.001 0.000 0.334 233 D C -1.156 175.281 176.300 0.230 0.000 1.315 233 D CA -0.621 53.499 54.000 0.200 0.000 0.917 233 D CB 1.258 42.159 40.800 0.169 0.000 1.435 233 D HN -0.109 nan 8.370 nan 0.000 0.517 234 I N -0.224 120.510 120.570 0.273 0.000 2.509 234 I HA 0.584 4.755 4.170 0.001 0.000 0.293 234 I C -1.367 174.970 176.117 0.367 0.000 1.020 234 I CA -0.961 60.523 61.300 0.308 0.000 1.088 234 I CB 0.989 39.136 38.000 0.246 0.000 1.267 234 I HN 0.382 nan 8.210 nan 0.000 0.430 235 I N 7.999 128.816 120.570 0.412 0.000 2.465 235 I HA 0.508 4.678 4.170 0.001 0.000 0.291 235 I C -0.971 175.408 176.117 0.437 0.000 1.014 235 I CA -0.559 60.922 61.300 0.301 0.000 1.093 235 I CB 1.611 39.749 38.000 0.229 0.000 1.267 235 I HN 0.502 nan 8.210 nan 0.000 0.431 236 F N 4.600 124.633 119.950 0.139 0.000 2.789 236 F HA 0.728 5.256 4.527 0.001 0.000 0.319 236 F C -1.818 173.944 175.800 -0.064 0.000 1.168 236 F CA -1.361 56.631 58.000 -0.013 0.000 0.934 236 F CB 0.889 39.877 39.000 -0.020 0.000 1.375 236 F HN 0.171 nan 8.300 nan 0.000 0.480 237 L N 2.265 123.499 121.223 0.019 0.000 2.307 237 L HA 0.621 4.961 4.340 0.001 0.000 0.284 237 L C -1.018 175.891 176.870 0.065 0.000 1.023 237 L CA -0.623 54.168 54.840 -0.081 0.000 0.810 237 L CB 1.434 43.395 42.059 -0.163 0.000 1.231 237 L HN 0.644 nan 8.230 nan 0.000 0.423 238 L N 5.039 126.287 121.223 0.043 0.000 2.312 238 L HA 0.426 4.767 4.340 0.001 0.000 0.281 238 L C 0.041 176.969 176.870 0.095 0.000 1.070 238 L CA -0.571 54.344 54.840 0.126 0.000 0.805 238 L CB 0.855 42.994 42.059 0.133 0.000 1.174 238 L HN 0.557 nan 8.230 nan 0.000 0.434 239 K N 2.784 123.246 120.400 0.104 0.000 2.130 239 K HA 0.243 4.564 4.320 0.001 0.000 0.268 239 K C -0.321 176.340 176.600 0.101 0.000 0.983 239 K CA -0.919 55.421 56.287 0.087 0.000 0.893 239 K CB 1.599 34.139 32.500 0.068 0.000 1.066 239 K HN 0.381 nan 8.250 nan 0.000 0.450 240 K N 1.493 121.949 120.400 0.092 0.000 2.511 240 K HA -0.066 4.254 4.320 0.001 0.000 0.277 240 K C 0.315 176.971 176.600 0.093 0.000 1.025 240 K CA 1.252 57.593 56.287 0.090 0.000 1.112 240 K CB -0.197 32.347 32.500 0.073 0.000 0.859 240 K HN 0.825 nan 8.250 nan 0.000 0.485 241 G N 1.527 110.389 108.800 0.103 0.000 2.384 241 G HA2 -0.186 3.774 3.960 0.001 0.000 0.204 241 G HA3 -0.186 3.774 3.960 0.001 0.000 0.204 241 G C -1.038 173.945 174.900 0.140 0.000 1.237 241 G CA -0.454 44.712 45.100 0.111 0.000 1.060 241 G HN 0.581 nan 8.290 nan 0.000 0.514 242 V N 2.223 122.231 119.914 0.157 0.000 2.546 242 V HA 0.508 4.629 4.120 0.001 0.000 0.284 242 V C 0.101 176.334 176.094 0.231 0.000 1.050 242 V CA -0.606 61.804 62.300 0.183 0.000 0.981 242 V CB 1.373 33.291 31.823 0.158 0.000 0.990 242 V HN 0.625 nan 8.190 nan 0.000 0.474 243 N N 2.830 121.665 118.700 0.225 0.000 2.296 243 N HA 0.337 5.077 4.740 0.001 0.000 0.294 243 N C -1.653 173.998 175.510 0.236 0.000 1.033 243 N CA -0.467 52.730 53.050 0.246 0.000 0.839 243 N CB 2.626 41.237 38.487 0.207 0.000 1.395 243 N HN 0.718 nan 8.380 nan 0.000 0.479 244 Y N 2.839 123.213 120.300 0.124 0.000 2.345 244 Y HA 0.477 5.027 4.550 0.001 0.000 0.331 244 Y C -1.176 174.722 175.900 -0.003 0.000 0.959 244 Y CA -0.957 57.124 58.100 -0.032 0.000 1.204 244 Y CB 0.404 38.780 38.460 -0.140 0.000 1.135 244 Y HN 0.364 nan 8.280 nan 0.000 0.477 245 I N 6.054 126.232 120.570 -0.653 0.000 2.321 245 I HA 0.403 4.573 4.170 0.001 0.000 0.291 245 I C -0.125 175.466 176.117 -0.877 0.000 0.998 245 I CA 0.032 60.915 61.300 -0.695 0.000 1.227 245 I CB 1.222 38.647 38.000 -0.959 0.000 1.368 245 I HN 0.638 nan 8.210 nan 0.000 0.466 246 S N 5.892 121.219 115.700 -0.622 0.000 2.599 246 S HA 0.937 5.408 4.470 0.001 0.000 0.294 246 S C -1.020 173.440 174.600 -0.232 0.000 1.094 246 S CA -0.666 57.136 58.200 -0.662 0.000 0.931 246 S CB 1.964 64.870 63.200 -0.491 0.000 1.093 246 S HN 0.507 nan 8.310 nan 0.000 0.488 247 Y N -1.711 118.652 120.300 0.106 0.000 2.641 247 Y HA 0.530 5.080 4.550 0.001 0.000 0.333 247 Y C 0.851 176.841 175.900 0.152 0.000 1.174 247 Y CA -1.293 56.919 58.100 0.186 0.000 1.057 247 Y CB 0.755 39.427 38.460 0.353 0.000 1.322 247 Y HN 0.708 nan 8.280 nan 0.000 0.457 248 K N 1.332 121.908 120.400 0.293 0.000 2.001 248 K HA -0.219 4.102 4.320 0.001 0.000 0.214 248 K C -0.466 176.268 176.600 0.224 0.000 1.050 248 K CA 2.463 58.862 56.287 0.187 0.000 0.934 248 K CB -0.216 32.366 32.500 0.135 0.000 0.718 248 K HN 0.992 nan 8.250 nan 0.000 0.443 249 N N -3.038 115.854 118.700 0.319 0.000 3.179 249 N HA 0.137 4.877 4.740 0.001 0.000 0.250 249 N C -0.406 175.202 175.510 0.164 0.000 1.507 249 N CA -0.862 52.361 53.050 0.287 0.000 0.883 249 N CB 0.532 39.082 38.487 0.105 0.000 1.435 249 N HN -0.118 nan 8.380 nan 0.000 0.532 250 R N -0.494 119.967 120.500 -0.065 0.000 2.236 250 R HA 0.279 4.619 4.340 0.001 0.000 0.208 250 R C 1.097 176.968 176.300 -0.716 0.000 1.036 250 R CA 0.545 56.257 56.100 -0.647 0.000 1.001 250 R CB -0.499 29.527 30.300 -0.456 0.000 0.896 250 R HN 0.479 nan 8.270 nan 0.000 0.464 251 L N 0.244 121.271 121.223 -0.327 0.000 2.353 251 L HA -0.136 4.204 4.340 0.001 0.000 0.220 251 L C 2.145 178.854 176.870 -0.268 0.000 1.133 251 L CA 1.043 55.727 54.840 -0.259 0.000 0.798 251 L CB -0.301 41.675 42.059 -0.137 0.000 0.922 251 L HN 0.252 nan 8.230 nan 0.000 0.445 252 M N -0.595 118.850 119.600 -0.258 0.000 2.159 252 M HA -0.177 4.304 4.480 0.001 0.000 0.263 252 M C 1.626 177.821 176.300 -0.175 0.000 1.063 252 M CA 1.984 57.193 55.300 -0.151 0.000 1.110 252 M CB -0.210 32.379 32.600 -0.019 0.000 1.374 252 M HN 0.365 nan 8.290 nan 0.000 0.411 253 F N -3.589 116.112 119.950 -0.415 0.000 2.746 253 F HA 0.377 4.904 4.527 0.001 0.000 0.320 253 F C 0.390 176.085 175.800 -0.174 0.000 1.097 253 F CA -0.799 56.961 58.000 -0.400 0.000 1.195 253 F CB -0.352 38.121 39.000 -0.878 0.000 1.056 253 F HN -0.044 nan 8.300 nan 0.000 0.562 254 H N 2.081 120.748 119.070 -0.671 0.000 2.791 254 H HA 0.332 4.888 4.556 0.001 0.000 0.272 254 H C -0.323 174.833 175.328 -0.287 0.000 1.188 254 H CA -1.263 54.522 56.048 -0.438 0.000 1.436 254 H CB 0.564 29.974 29.762 -0.586 0.000 1.467 254 H HN 0.170 nan 8.280 nan 0.000 0.500 255 K N 3.406 123.572 120.400 -0.390 0.000 2.476 255 K HA -0.149 4.172 4.320 0.001 0.000 0.273 255 K C -0.249 176.099 176.600 -0.420 0.000 1.056 255 K CA 0.319 56.412 56.287 -0.323 0.000 1.150 255 K CB 0.135 32.497 32.500 -0.231 0.000 0.838 255 K HN 0.750 nan 8.250 nan 0.000 0.486 256 D N 3.276 123.516 120.400 -0.266 0.000 2.923 256 D HA -0.162 4.479 4.640 0.001 0.000 0.220 256 D C 0.809 176.977 176.300 -0.220 0.000 1.099 256 D CA 1.301 55.176 54.000 -0.207 0.000 0.807 256 D CB 0.272 40.995 40.800 -0.127 0.000 1.155 256 D HN 0.622 nan 8.370 nan 0.000 0.524 257 N N 1.994 120.585 118.700 -0.181 0.000 2.273 257 N HA 0.539 5.280 4.740 0.001 0.000 0.259 257 N C 1.479 176.952 175.510 -0.062 0.000 1.320 257 N CA 0.469 53.450 53.050 -0.114 0.000 0.931 257 N CB -0.543 nan 38.487 nan 0.000 1.075 257 N HN 0.945 nan 8.380 nan 0.000 0.433 258 G N -3.520 105.265 108.800 -0.026 0.000 3.382 258 G HA2 0.068 4.029 3.960 0.001 0.000 0.214 258 G HA3 0.068 4.029 3.960 0.001 0.000 0.214 258 G C 0.805 175.700 174.900 -0.008 0.000 1.025 258 G CA 1.358 46.445 45.100 -0.021 0.000 0.869 258 G HN 1.796 nan 8.290 nan 0.000 0.458 259 S N -1.109 114.591 115.700 -0.001 0.000 2.787 259 S HA 0.602 5.073 4.470 0.001 0.000 0.255 259 S C 0.284 174.900 174.600 0.027 0.000 1.051 259 S CA 0.970 59.175 58.200 0.009 0.000 1.124 259 S CB 0.893 64.095 63.200 0.004 0.000 1.104 259 S HN 1.178 nan 8.310 nan 0.000 0.623 260 S N 3.043 118.771 115.700 0.047 0.000 2.312 260 S HA 0.429 4.899 4.470 0.001 0.000 0.173 260 S C -2.361 172.328 174.600 0.150 0.000 1.488 260 S CA -0.947 57.316 58.200 0.105 0.000 1.239 260 S CB 1.291 64.592 63.200 0.169 0.000 1.215 260 S HN 0.214 nan 8.310 nan 0.000 0.438 261 P HA 0.086 nan 4.420 nan 0.000 0.242 261 P C 0.231 177.529 177.300 -0.004 0.000 1.197 261 P CA 0.526 63.647 63.100 0.036 0.000 0.765 261 P CB -0.181 31.521 31.700 0.003 0.000 0.936 262 T N -4.009 110.505 114.554 -0.066 0.000 2.956 262 T HA 0.534 4.884 4.350 0.001 0.000 0.312 262 T C -3.436 170.965 174.700 -0.498 0.000 1.151 262 T CA -2.528 59.439 62.100 -0.221 0.000 1.024 262 T CB 1.957 70.747 68.868 -0.131 0.000 1.140 262 T HN -0.301 nan 8.240 nan 0.000 0.473 263 P HA 0.355 nan 4.420 nan 0.000 0.275 263 P C -0.205 176.977 177.300 -0.196 0.000 1.227 263 P CA -0.149 62.588 63.100 -0.606 0.000 0.781 263 P CB 0.414 31.960 31.700 -0.257 0.000 0.906 264 T N 2.256 116.759 114.554 -0.086 0.000 2.909 264 T HA 0.484 4.834 4.350 0.001 0.000 0.289 264 T C 0.121 174.840 174.700 0.031 0.000 1.005 264 T CA 0.044 62.138 62.100 -0.010 0.000 1.084 264 T CB -0.104 68.776 68.868 0.020 0.000 0.975 264 T HN 0.655 nan 8.240 nan 0.000 0.509 265 C N 0.279 119.586 119.300 0.011 0.000 3.332 265 C HA 1.034 5.494 4.460 0.001 0.000 0.329 265 C C -0.070 174.919 174.990 -0.002 0.000 1.434 265 C CA -0.794 58.234 59.018 0.017 0.000 1.314 265 C CB 1.038 28.771 27.740 -0.011 0.000 1.664 265 C HN 1.105 nan 8.230 nan 0.000 0.457 266 G N 0.177 108.975 108.800 -0.003 0.000 2.704 266 G HA2 0.703 4.663 3.960 0.001 0.000 0.293 266 G HA3 0.703 4.663 3.960 0.001 0.000 0.293 266 G C -2.319 172.579 174.900 -0.003 0.000 1.421 266 G CA -0.697 44.402 45.100 -0.002 0.000 0.870 266 G HN 0.818 nan 8.290 nan 0.000 0.492 267 L N 0.837 122.077 121.223 0.027 0.000 2.342 267 L HA 0.533 4.873 4.340 0.001 0.000 0.276 267 L C -0.369 176.549 176.870 0.080 0.000 0.997 267 L CA -0.260 54.612 54.840 0.052 0.000 0.838 267 L CB 1.642 43.756 42.059 0.092 0.000 1.224 267 L HN 0.363 nan 8.230 nan 0.000 0.416 268 L N 5.347 126.608 121.223 0.062 0.000 2.295 268 L HA 0.495 4.835 4.340 0.001 0.000 0.281 268 L C -2.101 174.843 176.870 0.123 0.000 1.018 268 L CA -1.518 53.371 54.840 0.083 0.000 0.841 268 L CB 1.472 43.565 42.059 0.057 0.000 1.218 268 L HN 0.367 nan 8.230 nan 0.000 0.424 269 P HA 0.141 nan 4.420 nan 0.000 0.244 269 P C 0.265 177.604 177.300 0.066 0.000 1.769 269 P CA -0.036 63.124 63.100 0.101 0.000 1.102 269 P CB 0.446 32.181 31.700 0.058 0.000 1.937 270 L N 0.927 122.228 121.223 0.130 0.000 2.628 270 L HA 0.087 4.427 4.340 0.001 0.000 0.229 270 L C 1.542 178.275 176.870 -0.228 0.000 1.137 270 L CA 0.021 54.892 54.840 0.051 0.000 0.909 270 L CB -0.096 42.081 42.059 0.197 0.000 1.137 270 L HN 0.266 nan 8.230 nan 0.000 0.470 271 S N -0.864 114.544 115.700 -0.486 0.000 2.719 271 S HA 0.158 4.628 4.470 0.001 0.000 0.285 271 S C 0.951 175.358 174.600 -0.322 0.000 1.137 271 S CA -0.499 57.264 58.200 -0.728 0.000 1.012 271 S CB 0.779 63.386 63.200 -0.989 0.000 1.134 271 S HN 0.323 nan 8.310 nan 0.000 0.544 272 N N -0.148 118.393 118.700 -0.265 0.000 2.314 272 N HA 0.059 4.799 4.740 0.001 0.000 0.200 272 N C -0.761 174.683 175.510 -0.110 0.000 1.135 272 N CA -0.149 52.813 53.050 -0.147 0.000 0.835 272 N CB -0.185 38.234 38.487 -0.114 0.000 0.989 272 N HN 0.307 nan 8.380 nan 0.000 0.478 273 K N 1.253 121.580 120.400 -0.121 0.000 2.347 273 K HA 0.268 4.589 4.320 0.001 0.000 0.262 273 K C -0.281 176.286 176.600 -0.055 0.000 1.052 273 K CA -0.188 56.057 56.287 -0.071 0.000 0.946 273 K CB 1.142 33.610 32.500 -0.053 0.000 1.220 273 K HN 0.365 nan 8.250 nan 0.000 0.450 274 T N 0.077 114.603 114.554 -0.047 0.000 2.916 274 T HA 0.651 5.002 4.350 0.001 0.000 0.305 274 T C -2.408 172.269 174.700 -0.038 0.000 1.119 274 T CA -1.356 60.719 62.100 -0.042 0.000 1.008 274 T CB 2.031 70.869 68.868 -0.050 0.000 1.129 274 T HN 0.246 nan 8.240 nan 0.000 0.480 275 P HA 0.625 nan 4.420 nan 0.000 0.280 275 P C -0.914 176.372 177.300 -0.023 0.000 1.272 275 P CA -0.850 62.222 63.100 -0.047 0.000 0.819 275 P CB 1.143 32.797 31.700 -0.076 0.000 1.122 276 I N 1.144 121.708 120.570 -0.010 0.000 2.354 276 I HA 0.262 4.432 4.170 0.001 0.000 0.292 276 I C 0.227 176.368 176.117 0.041 0.000 0.989 276 I CA -1.067 60.251 61.300 0.029 0.000 1.188 276 I CB 1.370 39.406 38.000 0.061 0.000 1.342 276 I HN 0.092 nan 8.210 nan 0.000 0.457 277 I N 7.256 127.859 120.570 0.056 0.000 2.342 277 I HA 0.371 4.541 4.170 0.001 0.000 0.291 277 I C -0.040 176.151 176.117 0.124 0.000 1.010 277 I CA -0.286 61.060 61.300 0.078 0.000 1.308 277 I CB 0.832 38.870 38.000 0.064 0.000 1.400 277 I HN 0.372 nan 8.210 nan 0.000 0.488 278 L N 6.758 128.088 121.223 0.178 0.000 2.342 278 L HA 0.553 4.894 4.340 0.001 0.000 0.271 278 L C -0.194 176.758 176.870 0.135 0.000 1.008 278 L CA -0.639 54.309 54.840 0.179 0.000 0.818 278 L CB 1.910 44.111 42.059 0.236 0.000 1.296 278 L HN 0.502 nan 8.230 nan 0.000 0.427 279 N N 1.155 119.900 118.700 0.075 0.000 2.500 279 N HA 0.357 5.098 4.740 0.001 0.000 0.291 279 N C -1.377 174.031 175.510 -0.171 0.000 1.092 279 N CA -0.313 52.705 53.050 -0.053 0.000 0.890 279 N CB 2.370 40.885 38.487 0.046 0.000 1.466 279 N HN 0.676 nan 8.380 nan 0.000 0.507 280 S N 1.249 116.726 115.700 -0.373 0.000 2.566 280 S HA 0.750 5.221 4.470 0.001 0.000 0.298 280 S C -1.310 172.907 174.600 -0.638 0.000 1.083 280 S CA -0.589 57.438 58.200 -0.288 0.000 0.978 280 S CB 1.463 64.618 63.200 -0.076 0.000 1.073 280 S HN 0.380 nan 8.310 nan 0.000 0.491 281 Y N 0.146 120.535 120.300 0.148 0.000 2.322 281 Y HA 0.658 5.208 4.550 0.001 0.000 0.324 281 Y C 0.989 176.999 175.900 0.182 0.000 1.027 281 Y CA -0.227 57.944 58.100 0.119 0.000 1.179 281 Y CB 1.950 40.465 38.460 0.092 0.000 1.136 281 Y HN 1.228 nan 8.280 nan 0.000 0.449 282 G N 1.572 110.499 108.800 0.212 0.000 2.229 282 G HA2 -0.171 3.789 3.960 0.001 0.000 0.189 282 G HA3 -0.171 3.789 3.960 0.001 0.000 0.189 282 G C -0.447 174.488 174.900 0.058 0.000 1.000 282 G CA -0.683 44.542 45.100 0.209 0.000 0.663 282 G HN 0.484 nan 8.290 nan 0.000 0.493 283 L N 0.307 121.505 121.223 -0.040 0.000 2.379 283 L HA 0.530 4.870 4.340 0.001 0.000 0.269 283 L C 1.780 178.557 176.870 -0.155 0.000 1.084 283 L CA -0.620 54.129 54.840 -0.152 0.000 0.802 283 L CB 1.239 43.195 42.059 -0.172 0.000 1.175 283 L HN 0.073 nan 8.230 nan 0.000 0.448 284 K N 1.562 121.840 120.400 -0.203 0.000 2.063 284 K HA -0.156 4.164 4.320 0.001 0.000 0.208 284 K C -0.057 176.163 176.600 -0.633 0.000 1.048 284 K CA 1.755 57.801 56.287 -0.401 0.000 0.928 284 K CB -0.103 32.130 32.500 -0.444 0.000 0.713 284 K HN 0.436 nan 8.250 nan 0.000 0.442 285 Y N 1.587 121.801 120.300 -0.143 0.000 2.919 285 Y HA 0.276 4.827 4.550 0.001 0.000 0.341 285 Y C -0.697 175.066 175.900 -0.230 0.000 1.045 285 Y CA -1.390 56.602 58.100 -0.180 0.000 1.218 285 Y CB 0.519 38.856 38.460 -0.206 0.000 1.137 285 Y HN -0.087 nan 8.280 nan 0.000 0.577 286 D N 2.654 122.976 120.400 -0.131 0.000 2.414 286 D HA 0.222 4.863 4.640 0.001 0.000 0.242 286 D C -0.094 176.083 176.300 -0.206 0.000 1.129 286 D CA 0.455 54.356 54.000 -0.165 0.000 0.885 286 D CB 0.947 41.655 40.800 -0.152 0.000 1.198 286 D HN 0.423 nan 8.370 nan 0.000 0.437 287 M N 2.221 121.678 119.600 -0.237 0.000 2.472 287 M HA 0.439 4.920 4.480 0.001 0.000 0.331 287 M C -0.074 176.155 176.300 -0.119 0.000 1.170 287 M CA -0.700 54.471 55.300 -0.215 0.000 1.009 287 M CB 1.886 34.348 32.600 -0.230 0.000 1.672 287 M HN -0.124 nan 8.290 nan 0.000 0.453 288 R N 2.385 122.884 120.500 -0.002 0.000 2.502 288 R HA 0.345 4.685 4.340 0.001 0.000 0.298 288 R C -0.734 175.641 176.300 0.124 0.000 1.018 288 R CA -0.619 55.496 56.100 0.026 0.000 0.899 288 R CB 0.973 31.282 30.300 0.016 0.000 1.181 288 R HN 0.854 nan 8.270 nan 0.000 0.444 289 N N 0.936 119.710 118.700 0.124 0.000 2.710 289 N HA -0.247 4.493 4.740 0.001 0.000 0.249 289 N C -0.768 174.849 175.510 0.179 0.000 1.059 289 N CA 0.796 53.923 53.050 0.128 0.000 0.720 289 N CB -0.635 37.908 38.487 0.093 0.000 0.983 289 N HN 0.570 nan 8.380 nan 0.000 0.544 290 W N 2.139 123.442 121.300 0.005 0.000 2.358 290 W HA 0.241 4.902 4.660 0.001 0.000 0.307 290 W C 0.314 176.839 176.519 0.010 0.000 1.203 290 W CA -0.395 56.953 57.345 0.005 0.000 1.279 290 W CB 0.532 29.993 29.460 0.001 0.000 1.264 290 W HN -0.108 nan 8.180 nan 0.000 0.474 291 K N 4.219 124.438 120.400 -0.302 0.000 2.312 291 K HA 0.282 4.603 4.320 0.001 0.000 0.287 291 K C 0.024 176.310 176.600 -0.522 0.000 1.062 291 K CA -0.233 55.879 56.287 -0.292 0.000 0.934 291 K CB 1.356 33.716 32.500 -0.234 0.000 1.027 291 K HN 0.274 nan 8.250 nan 0.000 0.478 292 T N 2.779 117.173 114.554 -0.267 0.000 2.863 292 T HA 0.366 4.716 4.350 0.001 0.000 0.285 292 T C -1.652 172.981 174.700 -0.111 0.000 1.009 292 T CA -0.635 61.321 62.100 -0.241 0.000 0.989 292 T CB 0.821 69.703 68.868 0.024 0.000 1.004 292 T HN 0.818 nan 8.240 nan 0.000 0.455 293 E N 3.662 123.801 120.200 -0.103 0.000 2.392 293 E HA 0.327 4.677 4.350 0.001 0.000 0.281 293 E C -1.165 175.409 176.600 -0.043 0.000 1.088 293 E CA -1.119 55.246 56.400 -0.059 0.000 0.850 293 E CB 0.704 30.360 29.700 -0.073 0.000 1.267 293 E HN 0.343 nan 8.360 nan 0.000 0.438 294 M N 2.323 121.908 119.600 -0.024 0.000 2.248 294 M HA 0.194 4.674 4.480 0.001 0.000 0.337 294 M C 0.621 176.905 176.300 -0.026 0.000 1.121 294 M CA 0.021 55.313 55.300 -0.013 0.000 1.155 294 M CB 0.049 32.646 32.600 -0.005 0.000 1.514 294 M HN 0.792 nan 8.290 nan 0.000 0.452 295 L N 0.382 121.593 121.223 -0.021 0.000 4.800 295 L HA -0.221 4.119 4.340 0.001 0.000 0.412 295 L C 0.435 177.280 176.870 -0.041 0.000 1.063 295 L CA 1.152 55.975 54.840 -0.027 0.000 1.114 295 L CB -2.532 39.510 42.059 -0.028 0.000 2.089 295 L HN 0.986 nan 8.230 nan 0.000 0.686 296 G N -0.700 108.070 108.800 -0.051 0.000 3.003 296 G HA2 0.528 4.488 3.960 0.001 0.000 0.243 296 G HA3 0.528 4.488 3.960 0.001 0.000 0.243 296 G C -0.494 174.358 174.900 -0.079 0.000 1.176 296 G CA -0.013 45.038 45.100 -0.082 0.000 0.812 296 G HN 0.218 nan 8.290 nan 0.000 0.584 297 Q N -0.295 119.410 119.800 -0.157 0.000 2.261 297 Q HA 0.658 4.998 4.340 0.001 0.000 0.252 297 Q C -1.180 174.799 176.000 -0.035 0.000 0.915 297 Q CA -0.555 55.179 55.803 -0.114 0.000 0.915 297 Q CB 2.413 30.980 28.738 -0.285 0.000 1.204 297 Q HN 0.189 nan 8.270 nan 0.000 0.421 298 V N 1.732 121.758 119.914 0.187 0.000 2.623 298 V HA 0.224 4.344 4.120 0.001 0.000 0.304 298 V C -0.487 175.801 176.094 0.324 0.000 1.054 298 V CA -0.797 61.652 62.300 0.248 0.000 0.882 298 V CB 2.059 33.954 31.823 0.119 0.000 1.002 298 V HN 0.913 nan 8.190 nan 0.000 0.424 299 S N 4.002 119.904 115.700 0.337 0.000 2.414 299 S HA 0.472 4.942 4.470 0.001 0.000 0.290 299 S C 0.178 174.792 174.600 0.023 0.000 1.160 299 S CA -0.130 58.107 58.200 0.062 0.000 1.069 299 S CB -0.097 63.032 63.200 -0.118 0.000 1.012 299 S HN 1.061 nan 8.310 nan 0.000 0.510 300 S N 3.520 119.214 115.700 -0.010 0.000 2.599 300 S HA 0.688 5.159 4.470 0.001 0.000 0.294 300 S C 0.206 174.773 174.600 -0.056 0.000 1.094 300 S CA -0.506 57.685 58.200 -0.014 0.000 0.931 300 S CB 1.283 64.487 63.200 0.006 0.000 1.093 300 S HN 0.908 nan 8.310 nan 0.000 0.488 301 S N 0.506 116.185 115.700 -0.034 0.000 3.587 301 S HA -0.152 4.319 4.470 0.001 0.000 0.337 301 S C 0.182 174.758 174.600 -0.040 0.000 1.119 301 S CA 0.795 58.972 58.200 -0.038 0.000 0.976 301 S CB -1.943 61.221 63.200 -0.061 0.000 0.922 301 S HN 0.831 nan 8.310 nan 0.000 0.503 302 N N 1.569 120.257 118.700 -0.021 0.000 2.379 302 N HA 0.404 5.145 4.740 0.001 0.000 0.260 302 N C 0.275 175.819 175.510 0.057 0.000 1.254 302 N CA -0.091 52.993 53.050 0.057 0.000 0.958 302 N CB 0.521 39.002 38.487 -0.010 0.000 1.208 302 N HN 0.262 nan 8.380 nan 0.000 0.532 303 R N 0.540 121.073 120.500 0.055 0.000 2.836 303 R HA 0.491 4.831 4.340 0.001 0.000 0.269 303 R C -0.588 175.640 176.300 -0.119 0.000 1.010 303 R CA -0.705 55.371 56.100 -0.039 0.000 0.930 303 R CB 0.736 31.017 30.300 -0.033 0.000 1.218 303 R HN 0.513 nan 8.270 nan 0.000 0.473 304 I N 1.260 121.753 120.570 -0.128 0.000 2.297 304 I HA 0.134 4.304 4.170 0.001 0.000 0.291 304 I C 0.798 176.889 176.117 -0.044 0.000 1.033 304 I CA 0.038 61.263 61.300 -0.125 0.000 1.253 304 I CB 1.582 39.565 38.000 -0.028 0.000 1.396 304 I HN 0.548 nan 8.210 nan 0.000 0.476 305 S N 3.903 119.589 115.700 -0.024 0.000 2.456 305 S HA 0.056 4.526 4.470 0.001 0.000 0.224 305 S C 1.254 175.919 174.600 0.108 0.000 1.035 305 S CA 0.053 58.260 58.200 0.012 0.000 0.940 305 S CB 0.244 63.429 63.200 -0.026 0.000 0.799 305 S HN 0.828 nan 8.310 nan 0.000 0.508 306 G N 1.710 110.634 108.800 0.206 0.000 2.299 306 G HA2 0.096 4.057 3.960 0.001 0.000 0.256 306 G HA3 0.096 4.057 3.960 0.001 0.000 0.256 306 G C 0.396 175.505 174.900 0.349 0.000 1.259 306 G CA -0.228 45.047 45.100 0.290 0.000 0.943 306 G HN 0.398 nan 8.290 nan 0.000 0.479 307 E N 1.256 121.597 120.200 0.236 0.000 2.152 307 E HA -0.125 4.225 4.350 0.001 0.000 0.192 307 E C 2.180 178.971 176.600 0.319 0.000 0.983 307 E CA 1.578 58.124 56.400 0.243 0.000 0.818 307 E CB 0.184 29.963 29.700 0.132 0.000 0.758 307 E HN 0.680 nan 8.360 nan 0.000 0.467 308 T N -2.918 111.718 114.554 0.137 0.000 3.043 308 T HA 0.440 4.791 4.350 0.001 0.000 0.272 308 T C 0.453 174.801 174.700 -0.587 0.000 0.990 308 T CA 0.080 62.120 62.100 -0.101 0.000 0.897 308 T CB 1.310 70.178 68.868 0.000 0.000 1.111 308 T HN 0.196 nan 8.240 nan 0.000 0.529 309 G N 1.129 109.684 108.800 -0.409 0.000 2.321 309 G HA2 0.450 4.410 3.960 0.001 0.000 0.298 309 G HA3 0.450 4.410 3.960 0.001 0.000 0.298 309 G C -1.758 173.268 174.900 0.210 0.000 1.385 309 G CA -0.631 44.212 45.100 -0.428 0.000 0.856 309 G HN 0.685 nan 8.290 nan 0.000 0.584 310 F N -1.648 118.374 119.950 0.120 0.000 2.711 310 F HA 0.887 5.414 4.527 0.001 0.000 0.313 310 F C -1.135 174.840 175.800 0.292 0.000 1.141 310 F CA -1.683 56.460 58.000 0.238 0.000 0.941 310 F CB 1.338 40.483 39.000 0.241 0.000 1.349 310 F HN 0.507 nan 8.300 nan 0.000 0.464 311 I N 2.157 123.023 120.570 0.492 0.000 2.509 311 I HA 0.646 4.816 4.170 0.001 0.000 0.293 311 I C -1.255 175.137 176.117 0.459 0.000 1.020 311 I CA -1.240 60.295 61.300 0.392 0.000 1.088 311 I CB 2.176 40.387 38.000 0.352 0.000 1.267 311 I HN 0.494 nan 8.210 nan 0.000 0.430 312 V N 5.116 125.240 119.914 0.350 0.000 2.577 312 V HA 0.342 4.462 4.120 0.001 0.000 0.303 312 V C -0.457 175.785 176.094 0.245 0.000 1.042 312 V CA -0.626 61.856 62.300 0.302 0.000 0.872 312 V CB 1.936 33.954 31.823 0.325 0.000 0.998 312 V HN 0.745 nan 8.190 nan 0.000 0.423 313 E N 3.878 124.211 120.200 0.222 0.000 2.179 313 E HA 0.679 5.029 4.350 0.001 0.000 0.275 313 E C -0.879 175.817 176.600 0.160 0.000 0.945 313 E CA -0.487 56.029 56.400 0.193 0.000 0.792 313 E CB 1.640 31.466 29.700 0.209 0.000 1.125 313 E HN 0.939 nan 8.360 nan 0.000 0.397 314 C N 2.047 121.433 119.300 0.144 0.000 2.698 314 C HA 0.493 4.954 4.460 0.001 0.000 0.309 314 C C 1.391 176.446 174.990 0.107 0.000 1.186 314 C CA -0.271 58.824 59.018 0.128 0.000 1.474 314 C CB 0.925 28.745 27.740 0.134 0.000 2.020 314 C HN 0.784 nan 8.230 nan 0.000 0.474 315 S N -0.054 115.702 115.700 0.093 0.000 2.555 315 S HA 0.108 4.578 4.470 0.001 0.000 0.230 315 S C 0.160 174.800 174.600 0.067 0.000 0.978 315 S CA 1.039 59.283 58.200 0.073 0.000 0.934 315 S CB -0.400 62.834 63.200 0.057 0.000 0.766 315 S HN 0.920 nan 8.310 nan 0.000 0.533 316 D N -0.048 120.400 120.400 0.080 0.000 2.694 316 D HA 0.227 4.867 4.640 0.001 0.000 0.260 316 D C -1.861 174.509 176.300 0.116 0.000 1.250 316 D CA -0.543 53.507 54.000 0.082 0.000 0.763 316 D CB 1.648 42.484 40.800 0.061 0.000 1.311 316 D HN -0.060 nan 8.370 nan 0.000 0.420 317 D N 0.973 121.457 120.400 0.140 0.000 2.506 317 D HA 0.244 4.884 4.640 0.001 0.000 0.234 317 D C 0.030 176.490 176.300 0.266 0.000 1.143 317 D CA 0.770 54.882 54.000 0.187 0.000 0.871 317 D CB 0.709 41.651 40.800 0.236 0.000 1.190 317 D HN 0.274 nan 8.370 nan 0.000 0.459 318 I N 0.720 121.402 120.570 0.188 0.000 2.775 318 I HA 0.159 4.329 4.170 0.001 0.000 0.295 318 I C -1.087 175.046 176.117 0.025 0.000 1.287 318 I CA -0.841 60.572 61.300 0.189 0.000 1.029 318 I CB 1.793 39.885 38.000 0.152 0.000 1.282 318 I HN -0.010 nan 8.210 nan 0.000 0.426 319 V N 7.216 127.126 119.914 -0.008 0.000 2.686 319 V HA 0.310 4.430 4.120 0.001 0.000 0.295 319 V C 0.123 176.126 176.094 -0.152 0.000 1.055 319 V CA 0.023 62.235 62.300 -0.147 0.000 1.050 319 V CB 1.341 33.095 31.823 -0.116 0.000 0.984 319 V HN 0.711 nan 8.190 nan 0.000 0.482 320 M N 6.166 125.555 119.600 -0.351 0.000 2.393 320 M HA 0.522 5.003 4.480 0.001 0.000 0.299 320 M C -1.123 174.874 176.300 -0.505 0.000 1.103 320 M CA -0.546 54.511 55.300 -0.403 0.000 0.910 320 M CB 1.831 34.146 32.600 -0.476 0.000 1.659 320 M HN 0.817 nan 8.290 nan 0.000 0.445 321 N N 5.648 124.228 118.700 -0.201 0.000 2.269 321 N HA 0.578 5.318 4.740 0.001 0.000 0.304 321 N C -1.814 173.731 175.510 0.060 0.000 1.072 321 N CA -0.519 52.499 53.050 -0.053 0.000 0.802 321 N CB 2.087 40.580 38.487 0.010 0.000 1.348 321 N HN 0.779 nan 8.380 nan 0.000 0.484 322 I N 0.404 121.088 120.570 0.191 0.000 2.466 322 I HA 0.186 4.356 4.170 0.001 0.000 0.289 322 I C 0.252 176.521 176.117 0.254 0.000 1.026 322 I CA -0.795 60.653 61.300 0.246 0.000 1.078 322 I CB 2.241 40.463 38.000 0.370 0.000 1.249 322 I HN 0.603 nan 8.210 nan 0.000 0.429 323 E N 6.555 126.883 120.200 0.213 0.000 2.392 323 E HA 0.345 4.695 4.350 0.001 0.000 0.264 323 E C -1.161 175.621 176.600 0.303 0.000 1.024 323 E CA 0.033 56.562 56.400 0.214 0.000 0.903 323 E CB 0.906 30.701 29.700 0.158 0.000 0.963 323 E HN 0.420 nan 8.360 nan 0.000 0.432 324 I N 3.188 123.922 120.570 0.274 0.000 2.608 324 I HA 0.268 4.438 4.170 0.001 0.000 0.295 324 I C -0.922 175.312 176.117 0.196 0.000 1.049 324 I CA -0.649 60.827 61.300 0.293 0.000 1.063 324 I CB 2.058 40.247 38.000 0.316 0.000 1.248 324 I HN 0.561 nan 8.210 nan 0.000 0.424 325 D N 4.596 125.084 120.400 0.147 0.000 2.668 325 D HA 0.254 4.894 4.640 0.001 0.000 0.247 325 D C -1.102 175.204 176.300 0.009 0.000 1.268 325 D CA -0.086 53.955 54.000 0.067 0.000 0.842 325 D CB 1.152 41.976 40.800 0.040 0.000 1.399 325 D HN 0.188 nan 8.370 nan 0.000 0.530 326 V N 0.000 119.930 119.914 0.026 0.000 2.409 326 V HA 0.000 4.120 4.120 0.001 0.000 0.244 326 V CA 0.000 62.294 62.300 -0.011 0.000 1.235 326 V CB 0.000 31.823 31.823 0.001 0.000 1.184 326 V HN 0.000 nan 8.190 nan 0.000 0.556