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 2mll_1_B DATA FIRST_RESID 1 DATA SEQUENCE CSASEPTVRI VGRNGMNVDV RDDDFHDGNQ IQLWPSKSNN DPNQLWTIKR DATA SEQUENCE DGTIRSNGSc LTTYGYTAGV YVMIFDcATA VGEATVWQIW GNGTIINPRS DATA SEQUENCE NLVLAASSGI KGTTLTVQTL DYTLGQGWLA GNDTAPREVT IYGFNDLcME DATA SEQUENCE SGGGSVTVET cSSGKADKWA LYGDGSIRPE QNQAQcLTSG GDSVAGVNIV DATA SEQUENCE ScSGAASGQR WVFTNEGAIL NLKNGLAMDV ANPGGGRIII YPATGKPNQM DATA SEQUENCE WLPVF 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 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.001 174.990 0.018 0.000 1.270 1 C CA 0.000 59.028 59.018 0.017 0.000 1.963 1 C CB 0.000 27.751 27.740 0.018 0.000 2.134 2 S N 0.680 116.391 115.700 0.018 0.000 2.624 2 S HA 0.710 5.180 4.470 0.000 0.000 0.263 2 S C -0.240 174.374 174.600 0.023 0.000 1.287 2 S CA 0.078 58.290 58.200 0.019 0.000 0.990 2 S CB 0.796 64.006 63.200 0.017 0.000 0.950 2 S HN 1.842 nan 8.310 nan 0.000 0.561 3 A N 0.841 123.675 122.820 0.024 0.000 2.291 3 A HA 0.714 5.034 4.320 0.000 0.000 0.311 3 A C -0.115 177.486 177.584 0.029 0.000 1.224 3 A CA -0.586 51.468 52.037 0.029 0.000 0.821 3 A CB 0.886 19.904 19.000 0.029 0.000 1.172 3 A HN 0.632 nan 8.150 nan 0.000 0.494 4 S N 0.911 116.630 115.700 0.033 0.000 2.599 4 S HA 0.547 5.017 4.470 0.000 0.000 0.294 4 S C -0.556 174.067 174.600 0.040 0.000 1.094 4 S CA -0.472 57.747 58.200 0.032 0.000 0.931 4 S CB 1.469 64.686 63.200 0.029 0.000 1.093 4 S HN 0.693 nan 8.310 nan 0.000 0.488 5 E N 2.423 122.647 120.200 0.039 0.000 3.303 5 E HA 0.252 4.603 4.350 0.000 0.000 0.215 5 E C -2.361 174.266 176.600 0.045 0.000 1.181 5 E CA -1.585 54.843 56.400 0.045 0.000 0.998 5 E CB 0.796 30.520 29.700 0.040 0.000 1.312 5 E HN 0.364 nan 8.360 nan 0.000 0.412 6 P HA 0.060 nan 4.420 nan 0.000 0.271 6 P C -0.340 176.995 177.300 0.058 0.000 1.244 6 P CA -0.182 62.948 63.100 0.050 0.000 0.793 6 P CB 0.844 32.577 31.700 0.055 0.000 0.984 7 T N 0.203 114.790 114.554 0.053 0.000 2.906 7 T HA 0.479 4.829 4.350 0.000 0.000 0.302 7 T C -0.783 173.955 174.700 0.063 0.000 1.002 7 T CA -0.353 61.776 62.100 0.050 0.000 0.988 7 T CB 0.634 69.510 68.868 0.014 0.000 0.972 7 T HN 0.235 nan 8.240 nan 0.000 0.447 8 V N 3.158 123.134 119.914 0.103 0.000 3.147 8 V HA 0.516 4.636 4.120 0.000 0.000 0.306 8 V C -0.630 175.580 176.094 0.192 0.000 1.209 8 V CA -1.196 61.177 62.300 0.122 0.000 1.023 8 V CB 2.686 34.576 31.823 0.111 0.000 1.059 8 V HN 0.735 nan 8.190 nan 0.000 0.435 9 R N 3.020 123.623 120.500 0.172 0.000 2.590 9 R HA 0.467 4.807 4.340 0.000 0.000 0.274 9 R C -0.793 175.633 176.300 0.210 0.000 1.061 9 R CA 0.008 56.239 56.100 0.219 0.000 1.081 9 R CB 0.474 30.870 30.300 0.160 0.000 0.984 9 R HN 0.484 nan 8.270 nan 0.000 0.448 10 I N 2.971 123.670 120.570 0.216 0.000 2.355 10 I HA 0.255 4.426 4.170 0.000 0.000 0.288 10 I C -0.425 175.830 176.117 0.231 0.000 0.999 10 I CA -0.850 60.527 61.300 0.127 0.000 1.163 10 I CB 1.790 39.719 38.000 -0.118 0.000 1.316 10 I HN 0.197 nan 8.210 nan 0.000 0.454 11 V N 5.593 125.674 119.914 0.279 0.000 2.459 11 V HA 0.780 4.901 4.120 0.000 0.000 0.295 11 V C 0.516 176.790 176.094 0.300 0.000 1.029 11 V CA -0.124 62.339 62.300 0.271 0.000 0.874 11 V CB 1.612 33.533 31.823 0.163 0.000 0.985 11 V HN 0.982 nan 8.190 nan 0.000 0.438 12 G N 3.537 112.458 108.800 0.200 0.000 3.247 12 G HA2 0.427 4.387 3.960 0.000 0.000 0.199 12 G HA3 0.427 4.387 3.960 0.000 0.000 0.199 12 G C -0.348 174.423 174.900 -0.216 0.000 1.172 12 G CA -1.063 43.867 45.100 -0.284 0.000 0.844 12 G HN 0.565 nan 8.290 nan 0.000 0.619 13 R N 0.425 120.677 120.500 -0.414 0.000 2.478 13 R HA -0.151 4.190 4.340 0.000 0.000 0.277 13 R C 0.585 176.856 176.300 -0.049 0.000 0.913 13 R CA 1.501 57.476 56.100 -0.208 0.000 1.125 13 R CB -0.498 29.676 30.300 -0.210 0.000 0.863 13 R HN 0.729 nan 8.270 nan 0.000 0.426 14 N N 1.388 120.078 118.700 -0.016 0.000 2.650 14 N HA -0.285 4.455 4.740 0.000 0.000 0.249 14 N C 0.543 176.182 175.510 0.216 0.000 1.155 14 N CA 0.565 53.638 53.050 0.038 0.000 0.747 14 N CB -0.583 37.898 38.487 -0.010 0.000 1.132 14 N HN 0.973 nan 8.380 nan 0.000 0.564 15 G N -1.410 107.548 108.800 0.263 0.000 2.134 15 G HA2 -0.290 3.670 3.960 0.000 0.000 0.209 15 G HA3 -0.290 3.670 3.960 0.000 0.000 0.209 15 G C -0.016 174.952 174.900 0.114 0.000 0.993 15 G CA 0.363 45.579 45.100 0.193 0.000 0.669 15 G HN 0.301 nan 8.290 nan 0.000 0.519 16 M N 0.574 120.240 119.600 0.111 0.000 2.654 16 M HA 0.462 4.942 4.480 0.000 0.000 0.310 16 M C 0.315 176.737 176.300 0.205 0.000 1.211 16 M CA -0.784 54.589 55.300 0.122 0.000 0.947 16 M CB 1.599 34.251 32.600 0.086 0.000 1.647 16 M HN 0.434 nan 8.290 nan 0.000 0.481 17 N N -0.587 118.258 118.700 0.241 0.000 2.405 17 N HA 0.453 5.194 4.740 0.000 0.000 0.285 17 N C -1.273 174.409 175.510 0.288 0.000 1.262 17 N CA -0.873 52.352 53.050 0.291 0.000 0.773 17 N CB 1.683 40.321 38.487 0.251 0.000 1.490 17 N HN 0.300 nan 8.380 nan 0.000 0.486 18 V N 1.073 121.097 119.914 0.184 0.000 2.442 18 V HA -0.041 4.079 4.120 0.000 0.000 0.272 18 V C 0.228 176.528 176.094 0.344 0.000 0.989 18 V CA 0.648 62.967 62.300 0.031 0.000 1.123 18 V CB -0.797 30.718 31.823 -0.513 0.000 1.008 18 V HN 0.660 nan 8.190 nan 0.000 0.469 19 D N 3.722 124.303 120.400 0.301 0.000 2.256 19 D HA 0.324 4.964 4.640 0.000 0.000 0.246 19 D C -0.609 175.789 176.300 0.164 0.000 1.042 19 D CA -0.385 53.771 54.000 0.261 0.000 0.841 19 D CB 2.411 43.346 40.800 0.224 0.000 1.223 19 D HN 0.408 nan 8.370 nan 0.000 0.470 20 V N 4.696 124.641 119.914 0.052 0.000 2.385 20 V HA 0.377 4.497 4.120 0.000 0.000 0.269 20 V C 0.189 176.121 176.094 -0.270 0.000 1.043 20 V CA -0.723 61.505 62.300 -0.120 0.000 0.906 20 V CB 0.946 32.601 31.823 -0.280 0.000 0.995 20 V HN 0.553 nan 8.190 nan 0.000 0.467 21 R N 4.854 125.221 120.500 -0.221 0.000 2.502 21 R HA 0.059 4.399 4.340 0.000 0.000 0.292 21 R C 0.771 176.902 176.300 -0.281 0.000 0.998 21 R CA 1.251 57.192 56.100 -0.265 0.000 1.056 21 R CB -0.141 30.040 30.300 -0.197 0.000 0.939 21 R HN 1.101 nan 8.270 nan 0.000 0.411 22 D N 3.137 123.349 120.400 -0.313 0.000 3.090 22 D HA -0.209 4.431 4.640 0.000 0.000 0.215 22 D C -0.740 175.448 176.300 -0.188 0.000 1.140 22 D CA 1.661 55.516 54.000 -0.243 0.000 0.937 22 D CB -1.078 39.619 40.800 -0.171 0.000 1.108 22 D HN 0.966 nan 8.370 nan 0.000 0.420 23 D N -0.527 119.731 120.400 -0.236 0.000 2.870 23 D HA -0.198 4.442 4.640 0.000 0.000 0.228 23 D C -0.721 175.442 176.300 -0.229 0.000 1.147 23 D CA 1.272 55.174 54.000 -0.164 0.000 0.757 23 D CB -0.503 40.296 40.800 -0.001 0.000 1.091 23 D HN 0.594 nan 8.370 nan 0.000 0.429 24 D N -0.724 119.440 120.400 -0.393 0.000 2.233 24 D HA 0.294 4.934 4.640 0.000 0.000 0.240 24 D C -0.052 175.949 176.300 -0.498 0.000 1.074 24 D CA -0.525 53.344 54.000 -0.219 0.000 0.838 24 D CB 0.510 41.276 40.800 -0.057 0.000 1.124 24 D HN 0.023 nan 8.370 nan 0.000 0.475 25 F N 1.367 121.245 119.950 -0.119 0.000 2.639 25 F HA 0.229 4.757 4.527 0.000 0.000 0.302 25 F C 0.608 176.299 175.800 -0.183 0.000 1.097 25 F CA -0.527 57.382 58.000 -0.153 0.000 1.294 25 F CB -0.257 38.624 39.000 -0.198 0.000 1.027 25 F HN 0.357 nan 8.300 nan 0.000 0.550 26 H N 0.708 119.780 119.070 0.004 0.000 2.897 26 H HA 0.014 4.570 4.556 0.000 0.000 0.347 26 H C 0.109 175.381 175.328 -0.095 0.000 1.068 26 H CA -0.069 55.956 56.048 -0.037 0.000 1.426 26 H CB 0.306 30.047 29.762 -0.035 0.000 1.410 26 H HN 0.011 nan 8.280 nan 0.000 0.597 27 D N 2.084 122.416 120.400 -0.114 0.000 2.487 27 D HA 0.106 4.746 4.640 0.000 0.000 0.243 27 D C 1.407 177.683 176.300 -0.039 0.000 1.154 27 D CA 1.460 55.227 54.000 -0.388 0.000 0.876 27 D CB 0.817 40.925 40.800 -1.152 0.000 1.161 27 D HN 0.906 nan 8.370 nan 0.000 0.478 28 G N 2.623 111.518 108.800 0.159 0.000 2.218 28 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 28 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 28 G C 0.479 175.525 174.900 0.244 0.000 0.994 28 G CA 0.012 45.319 45.100 0.346 0.000 0.637 28 G HN 0.667 nan 8.290 nan 0.000 0.505 29 N N 0.172 118.953 118.700 0.135 0.000 2.340 29 N HA 0.289 5.029 4.740 0.000 0.000 0.236 29 N C 0.196 175.760 175.510 0.090 0.000 1.296 29 N CA 0.204 53.290 53.050 0.061 0.000 0.896 29 N CB 0.358 38.837 38.487 -0.013 0.000 1.127 29 N HN 0.458 nan 8.380 nan 0.000 0.442 30 Q N 0.577 120.389 119.800 0.020 0.000 2.193 30 Q HA 0.429 4.769 4.340 0.000 0.000 0.246 30 Q C -0.712 175.310 176.000 0.037 0.000 0.959 30 Q CA -0.768 55.064 55.803 0.049 0.000 0.904 30 Q CB 1.293 29.984 28.738 -0.079 0.000 1.238 30 Q HN 0.502 nan 8.270 nan 0.000 0.469 31 I N 1.953 122.566 120.570 0.072 0.000 2.493 31 I HA 0.260 4.430 4.170 0.000 0.000 0.298 31 I C -0.024 176.123 176.117 0.050 0.000 0.998 31 I CA -0.237 61.097 61.300 0.057 0.000 1.137 31 I CB 1.382 39.394 38.000 0.021 0.000 1.310 31 I HN 0.733 nan 8.210 nan 0.000 0.445 32 Q N 4.313 124.158 119.800 0.075 0.000 2.882 32 Q HA 0.651 4.992 4.340 0.000 0.000 0.315 32 Q C -1.555 174.563 176.000 0.197 0.000 1.004 32 Q CA -1.019 54.858 55.803 0.125 0.000 0.777 32 Q CB 1.965 30.789 28.738 0.143 0.000 1.506 32 Q HN 0.280 nan 8.270 nan 0.000 0.489 33 L N 1.715 123.088 121.223 0.250 0.000 2.260 33 L HA 0.466 4.806 4.340 0.000 0.000 0.289 33 L C -1.485 175.610 176.870 0.376 0.000 1.057 33 L CA 0.234 55.243 54.840 0.281 0.000 0.811 33 L CB 0.490 42.675 42.059 0.211 0.000 1.184 33 L HN 0.629 nan 8.230 nan 0.000 0.429 34 W N 7.202 128.563 121.300 0.101 0.000 3.032 34 W HA 0.387 5.047 4.660 0.000 0.000 0.335 34 W C -2.451 174.118 176.519 0.083 0.000 1.154 34 W CA -2.116 55.276 57.345 0.078 0.000 1.204 34 W CB 2.501 32.004 29.460 0.071 0.000 1.416 34 W HN 0.335 nan 8.180 nan 0.000 0.521 35 P HA -0.049 nan 4.420 nan 0.000 0.265 35 P C -0.382 176.984 177.300 0.111 0.000 1.187 35 P CA 0.632 63.676 63.100 -0.094 0.000 0.766 35 P CB 0.478 32.038 31.700 -0.233 0.000 0.820 36 S N 2.582 118.348 115.700 0.111 0.000 2.525 36 S HA 0.056 4.527 4.470 0.000 0.000 0.285 36 S C 0.329 175.006 174.600 0.128 0.000 1.283 36 S CA -0.446 57.838 58.200 0.141 0.000 1.072 36 S CB -0.406 62.859 63.200 0.108 0.000 0.867 36 S HN 0.378 nan 8.310 nan 0.000 0.492 37 K N 1.142 121.637 120.400 0.158 0.000 2.291 37 K HA 0.283 4.603 4.320 0.000 0.000 0.242 37 K C -0.644 176.011 176.600 0.092 0.000 1.098 37 K CA -0.458 55.907 56.287 0.130 0.000 1.036 37 K CB 0.127 32.724 32.500 0.161 0.000 1.655 37 K HN 0.369 nan 8.250 nan 0.000 0.432 38 S N 3.599 119.342 115.700 0.071 0.000 3.205 38 S HA -0.120 4.350 4.470 0.000 0.000 0.381 38 S C 0.032 174.661 174.600 0.049 0.000 1.122 38 S CA 0.059 58.293 58.200 0.057 0.000 1.485 38 S CB -1.025 62.203 63.200 0.045 0.000 1.058 38 S HN 0.949 nan 8.310 nan 0.000 0.570 39 N N 1.336 120.064 118.700 0.047 0.000 3.308 39 N HA 0.182 4.922 4.740 0.000 0.000 0.276 39 N C -0.950 174.573 175.510 0.023 0.000 1.533 39 N CA -1.081 51.989 53.050 0.034 0.000 0.878 39 N CB 0.169 38.679 38.487 0.038 0.000 1.566 39 N HN 0.149 nan 8.380 nan 0.000 0.546 40 N N -0.423 118.282 118.700 0.009 0.000 2.235 40 N HA 0.084 4.824 4.740 0.000 0.000 0.209 40 N C -1.082 174.416 175.510 -0.020 0.000 1.122 40 N CA -0.103 52.942 53.050 -0.007 0.000 0.845 40 N CB 0.106 38.584 38.487 -0.015 0.000 1.004 40 N HN 0.502 nan 8.380 nan 0.000 0.499 41 D N 1.746 122.144 120.400 -0.004 0.000 2.455 41 D HA 0.017 4.657 4.640 0.000 0.000 0.241 41 D C -1.244 175.037 176.300 -0.031 0.000 1.138 41 D CA -1.180 52.814 54.000 -0.009 0.000 0.877 41 D CB 0.808 41.616 40.800 0.014 0.000 1.187 41 D HN 0.050 nan 8.370 nan 0.000 0.451 42 P HA -0.186 nan 4.420 nan 0.000 0.216 42 P C 1.119 178.350 177.300 -0.114 0.000 1.150 42 P CA 1.096 64.114 63.100 -0.137 0.000 0.837 42 P CB 0.052 31.594 31.700 -0.263 0.000 0.786 43 N N 0.183 118.922 118.700 0.065 0.000 2.364 43 N HA -0.183 4.557 4.740 0.000 0.000 0.183 43 N C 1.031 176.508 175.510 -0.055 0.000 1.022 43 N CA 1.113 54.208 53.050 0.074 0.000 0.883 43 N CB -0.790 37.718 38.487 0.035 0.000 0.965 43 N HN 0.322 nan 8.380 nan 0.000 0.438 44 Q N -0.276 119.508 119.800 -0.025 0.000 2.189 44 Q HA 0.276 4.616 4.340 0.000 0.000 0.221 44 Q C -0.837 175.157 176.000 -0.009 0.000 0.848 44 Q CA -0.279 55.566 55.803 0.069 0.000 1.007 44 Q CB 0.676 29.503 28.738 0.148 0.000 1.116 44 Q HN 0.120 nan 8.270 nan 0.000 0.481 45 L N 0.664 121.729 121.223 -0.265 0.000 2.343 45 L HA 0.420 4.761 4.340 0.000 0.000 0.278 45 L C -1.453 175.154 176.870 -0.439 0.000 0.996 45 L CA -0.517 54.195 54.840 -0.213 0.000 0.831 45 L CB 0.779 42.751 42.059 -0.145 0.000 1.232 45 L HN 0.127 nan 8.230 nan 0.000 0.413 46 W N 2.716 124.019 121.300 0.004 0.000 2.529 46 W HA 0.552 5.212 4.660 0.000 0.000 0.321 46 W C 0.344 176.860 176.519 -0.005 0.000 1.047 46 W CA -0.601 56.737 57.345 -0.012 0.000 1.216 46 W CB 1.625 31.053 29.460 -0.053 0.000 1.357 46 W HN 0.329 nan 8.180 nan 0.000 0.489 47 T N 5.101 119.754 114.554 0.164 0.000 2.729 47 T HA 0.165 4.515 4.350 0.000 0.000 0.296 47 T C 0.262 175.047 174.700 0.141 0.000 0.928 47 T CA -0.485 61.683 62.100 0.113 0.000 1.045 47 T CB 0.099 69.003 68.868 0.060 0.000 0.902 47 T HN 0.044 nan 8.240 nan 0.000 0.500 48 I N 5.302 125.943 120.570 0.118 0.000 2.472 48 I HA 0.085 4.255 4.170 0.000 0.000 0.305 48 I C 1.218 177.392 176.117 0.096 0.000 1.196 48 I CA -0.377 60.988 61.300 0.107 0.000 1.613 48 I CB -1.457 36.599 38.000 0.094 0.000 1.501 48 I HN 0.378 nan 8.210 nan 0.000 0.754 49 K N 3.875 124.336 120.400 0.101 0.000 2.159 49 K HA 0.017 4.337 4.320 0.000 0.000 0.242 49 K C 1.260 177.909 176.600 0.082 0.000 1.043 49 K CA -0.244 56.094 56.287 0.084 0.000 0.856 49 K CB 1.160 33.711 32.500 0.084 0.000 1.072 49 K HN 0.295 nan 8.250 nan 0.000 0.514 50 R N 0.697 121.238 120.500 0.068 0.000 2.195 50 R HA -0.062 4.278 4.340 0.000 0.000 0.197 50 R C 1.088 177.424 176.300 0.060 0.000 0.990 50 R CA 1.098 57.235 56.100 0.062 0.000 1.048 50 R CB -0.035 30.295 30.300 0.049 0.000 0.997 50 R HN 0.691 nan 8.270 nan 0.000 0.502 51 D N -1.025 119.411 120.400 0.060 0.000 2.378 51 D HA 0.032 4.672 4.640 0.000 0.000 0.222 51 D C 1.078 177.419 176.300 0.068 0.000 0.980 51 D CA 1.104 55.138 54.000 0.058 0.000 0.907 51 D CB 0.057 40.890 40.800 0.056 0.000 0.899 51 D HN 0.390 nan 8.370 nan 0.000 0.527 52 G N -0.598 108.255 108.800 0.089 0.000 2.184 52 G HA2 -0.214 3.746 3.960 0.000 0.000 0.206 52 G HA3 -0.214 3.746 3.960 0.000 0.000 0.206 52 G C 0.425 175.421 174.900 0.161 0.000 0.995 52 G CA 0.154 45.319 45.100 0.109 0.000 0.651 52 G HN 0.797 nan 8.290 nan 0.000 0.511 53 T N -0.351 114.298 114.554 0.159 0.000 2.899 53 T HA 0.656 5.006 4.350 0.000 0.000 0.295 53 T C 0.271 175.092 174.700 0.202 0.000 1.033 53 T CA -0.315 61.908 62.100 0.204 0.000 1.084 53 T CB 1.356 70.325 68.868 0.169 0.000 0.979 53 T HN 0.633 nan 8.240 nan 0.000 0.532 54 I N 2.920 123.622 120.570 0.221 0.000 2.448 54 I HA 0.396 4.566 4.170 0.000 0.000 0.281 54 I C 0.188 176.519 176.117 0.355 0.000 1.027 54 I CA -0.831 60.584 61.300 0.192 0.000 1.111 54 I CB 1.324 39.314 38.000 -0.016 0.000 1.236 54 I HN 0.577 nan 8.210 nan 0.000 0.452 55 R N 3.443 124.147 120.500 0.339 0.000 2.562 55 R HA 0.645 4.985 4.340 0.000 0.000 0.298 55 R C -0.697 175.615 176.300 0.020 0.000 0.961 55 R CA -0.708 55.529 56.100 0.228 0.000 0.881 55 R CB 2.752 33.121 30.300 0.114 0.000 1.159 55 R HN 0.539 nan 8.270 nan 0.000 0.450 56 S N 1.596 117.196 115.700 -0.166 0.000 2.594 56 S HA 0.152 4.622 4.470 0.000 0.000 0.296 56 S C 0.197 174.615 174.600 -0.304 0.000 1.124 56 S CA -0.627 57.282 58.200 -0.486 0.000 1.011 56 S CB 0.779 63.199 63.200 -1.300 0.000 1.016 56 S HN 0.873 nan 8.310 nan 0.000 0.485 57 N N 2.820 121.238 118.700 -0.469 0.000 2.701 57 N HA -0.260 4.480 4.740 0.000 0.000 0.250 57 N C 0.886 176.174 175.510 -0.369 0.000 1.046 57 N CA 1.153 53.843 53.050 -0.599 0.000 0.733 57 N CB -1.069 36.640 38.487 -1.297 0.000 0.973 57 N HN 1.482 nan 8.380 nan 0.000 0.541 58 G N -2.286 106.395 108.800 -0.199 0.000 2.199 58 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 58 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 58 G C -0.041 174.842 174.900 -0.028 0.000 0.982 58 G CA 0.495 45.534 45.100 -0.101 0.000 0.632 58 G HN 0.492 nan 8.290 nan 0.000 0.529 59 S N -0.700 115.003 115.700 0.004 0.000 2.578 59 S HA 0.669 5.140 4.470 0.000 0.000 0.301 59 S C 0.296 175.011 174.600 0.192 0.000 1.091 59 S CA -0.308 57.958 58.200 0.111 0.000 1.032 59 S CB 2.046 65.335 63.200 0.148 0.000 1.064 59 S HN 0.557 nan 8.310 nan 0.000 0.508 60 c N 2.115 120.859 118.600 0.241 0.000 2.405 60 c HA 0.441 5.011 4.570 0.000 0.000 0.365 60 c C 0.505 174.808 174.090 0.354 0.000 1.233 60 c CA -0.771 55.736 56.329 0.296 0.000 2.230 60 c CB -0.041 42.624 42.510 0.259 0.000 2.443 60 c HN 0.817 nan 8.230 nan 0.000 0.556 61 L N 3.798 125.227 121.223 0.343 0.000 2.698 61 L HA 0.163 4.504 4.340 0.000 0.000 0.272 61 L C 0.253 177.338 176.870 0.358 0.000 1.154 61 L CA 1.491 56.433 54.840 0.171 0.000 0.964 61 L CB -0.289 41.566 42.059 -0.340 0.000 1.272 61 L HN 0.833 nan 8.230 nan 0.000 0.483 62 T N 2.847 117.590 114.554 0.315 0.000 2.807 62 T HA 0.256 4.606 4.350 0.000 0.000 0.279 62 T C 0.071 174.900 174.700 0.215 0.000 0.993 62 T CA -0.519 61.746 62.100 0.275 0.000 0.970 62 T CB 1.322 70.272 68.868 0.138 0.000 0.950 62 T HN 0.635 nan 8.240 nan 0.000 0.441 63 T N 1.561 116.221 114.554 0.175 0.000 2.926 63 T HA 0.090 4.440 4.350 0.000 0.000 0.307 63 T C 0.949 175.533 174.700 -0.194 0.000 1.059 63 T CA -0.160 61.953 62.100 0.022 0.000 1.122 63 T CB 0.131 68.931 68.868 -0.113 0.000 0.972 63 T HN 0.625 nan 8.240 nan 0.000 0.545 64 Y N 3.988 124.050 120.300 -0.396 0.000 2.242 64 Y HA 0.285 4.835 4.550 0.000 0.000 0.291 64 Y C 1.197 176.777 175.900 -0.532 0.000 1.137 64 Y CA 1.842 59.618 58.100 -0.539 0.000 1.181 64 Y CB -0.246 37.685 38.460 -0.881 0.000 0.989 64 Y HN 0.881 nan 8.280 nan 0.000 0.527 65 G N -2.820 105.664 108.800 -0.526 0.000 2.570 65 G HA2 0.145 4.105 3.960 0.000 0.000 0.310 65 G HA3 0.145 4.105 3.960 0.000 0.000 0.310 65 G C -1.479 172.827 174.900 -0.990 0.000 1.266 65 G CA -0.532 43.992 45.100 -0.960 0.000 0.825 65 G HN -0.018 nan 8.290 nan 0.000 0.483 66 Y N 0.751 121.004 120.300 -0.078 0.000 2.596 66 Y HA 0.484 5.035 4.550 0.000 0.000 0.316 66 Y C 0.964 176.840 175.900 -0.040 0.000 1.156 66 Y CA -0.350 57.706 58.100 -0.073 0.000 1.300 66 Y CB 0.166 38.574 38.460 -0.087 0.000 1.130 66 Y HN 0.206 nan 8.280 nan 0.000 0.518 67 T N 0.594 115.137 114.554 -0.019 0.000 2.893 67 T HA 0.654 5.004 4.350 0.000 0.000 0.293 67 T C -0.148 174.555 174.700 0.005 0.000 1.027 67 T CA -0.913 61.197 62.100 0.016 0.000 0.988 67 T CB 1.531 70.414 68.868 0.025 0.000 1.043 67 T HN 0.246 nan 8.240 nan 0.000 0.461 68 A N 1.411 124.238 122.820 0.011 0.000 2.545 68 A HA 0.537 4.858 4.320 0.000 0.000 0.253 68 A C 1.463 179.055 177.584 0.014 0.000 1.074 68 A CA 0.810 52.852 52.037 0.009 0.000 0.760 68 A CB -0.830 18.173 19.000 0.005 0.000 1.005 68 A HN 1.521 nan 8.150 nan 0.000 0.506 69 G N 1.048 109.861 108.800 0.020 0.000 2.797 69 G HA2 -0.000 3.960 3.960 0.000 0.000 0.195 69 G HA3 -0.000 3.960 3.960 0.000 0.000 0.195 69 G C 0.500 175.425 174.900 0.041 0.000 1.026 69 G CA 0.356 45.473 45.100 0.028 0.000 0.759 69 G HN 2.122 nan 8.290 nan 0.000 0.475 70 V N 0.434 120.362 119.914 0.023 0.000 3.319 70 V HA 0.749 4.869 4.120 0.000 0.000 0.303 70 V C 0.627 176.735 176.094 0.024 0.000 1.094 70 V CA -0.471 61.830 62.300 0.001 0.000 1.106 70 V CB 0.388 32.195 31.823 -0.028 0.000 1.099 70 V HN 1.052 nan 8.190 nan 0.000 0.476 71 Y N 0.334 120.620 120.300 -0.024 0.000 2.565 71 Y HA 0.842 5.392 4.550 0.000 0.000 0.325 71 Y C -0.157 175.790 175.900 0.079 0.000 1.221 71 Y CA -1.745 56.360 58.100 0.008 0.000 1.316 71 Y CB 0.702 39.138 38.460 -0.039 0.000 1.404 71 Y HN 0.441 nan 8.280 nan 0.000 0.527 72 V N 3.649 123.712 119.914 0.249 0.000 2.370 72 V HA 0.366 4.486 4.120 0.000 0.000 0.283 72 V C 0.099 176.350 176.094 0.262 0.000 1.023 72 V CA -0.722 61.679 62.300 0.170 0.000 0.857 72 V CB 0.776 32.635 31.823 0.059 0.000 0.985 72 V HN 0.864 nan 8.190 nan 0.000 0.443 73 M N 4.198 123.954 119.600 0.260 0.000 2.849 73 M HA 0.742 5.222 4.480 0.000 0.000 0.299 73 M C -0.715 175.744 176.300 0.265 0.000 1.223 73 M CA -0.908 54.571 55.300 0.298 0.000 0.856 73 M CB 1.807 34.649 32.600 0.404 0.000 1.680 73 M HN 0.399 nan 8.290 nan 0.000 0.506 74 I N 0.884 121.611 120.570 0.260 0.000 2.428 74 I HA 0.564 4.734 4.170 0.000 0.000 0.289 74 I C -1.720 174.597 176.117 0.333 0.000 1.019 74 I CA -0.028 61.434 61.300 0.271 0.000 1.351 74 I CB 0.575 38.671 38.000 0.160 0.000 1.412 74 I HN 0.603 nan 8.210 nan 0.000 0.513 75 F N 5.526 125.573 119.950 0.162 0.000 2.654 75 F HA 0.252 4.779 4.527 0.000 0.000 0.308 75 F C -0.548 175.322 175.800 0.117 0.000 1.108 75 F CA -0.947 57.131 58.000 0.130 0.000 0.957 75 F CB 1.184 40.249 39.000 0.108 0.000 1.309 75 F HN 0.447 nan 8.300 nan 0.000 0.446 76 D N 2.630 123.064 120.400 0.058 0.000 2.520 76 D HA -0.032 4.608 4.640 0.000 0.000 0.243 76 D C 1.066 177.563 176.300 0.329 0.000 1.160 76 D CA 0.313 54.408 54.000 0.157 0.000 0.877 76 D CB 1.084 41.893 40.800 0.015 0.000 1.150 76 D HN 0.659 nan 8.370 nan 0.000 0.494 77 c N 4.035 122.761 118.600 0.210 0.000 2.411 77 c HA -0.124 4.446 4.570 0.000 0.000 0.279 77 c C 2.590 176.758 174.090 0.130 0.000 1.288 77 c CA 0.917 57.344 56.329 0.164 0.000 1.764 77 c CB -1.296 41.287 42.510 0.121 0.000 1.974 77 c HN 0.776 nan 8.230 nan 0.000 0.498 78 A N 1.141 124.033 122.820 0.119 0.000 1.872 78 A HA -0.116 4.204 4.320 0.000 0.000 0.214 78 A C 2.262 179.913 177.584 0.111 0.000 1.187 78 A CA 2.306 54.399 52.037 0.094 0.000 0.614 78 A CB -0.900 18.143 19.000 0.071 0.000 0.826 78 A HN 0.643 nan 8.150 nan 0.000 0.442 79 T N -2.777 111.882 114.554 0.174 0.000 3.037 79 T HA 0.561 4.911 4.350 0.000 0.000 0.251 79 T C 1.146 175.962 174.700 0.192 0.000 1.079 79 T CA 0.552 62.764 62.100 0.187 0.000 1.067 79 T CB -0.425 68.581 68.868 0.230 0.000 0.948 79 T HN 0.593 nan 8.240 nan 0.000 0.496 80 A N 1.474 124.431 122.820 0.228 0.000 2.264 80 A HA 0.480 4.800 4.320 0.000 0.000 0.291 80 A C 0.221 177.767 177.584 -0.063 0.000 1.253 80 A CA -0.100 51.924 52.037 -0.021 0.000 0.865 80 A CB -0.275 18.772 19.000 0.077 0.000 1.129 80 A HN 0.358 nan 8.150 nan 0.000 0.513 81 V N -0.413 119.439 119.914 -0.104 0.000 2.448 81 V HA 0.466 4.586 4.120 0.000 0.000 0.295 81 V C 1.591 177.664 176.094 -0.036 0.000 1.025 81 V CA -0.010 62.251 62.300 -0.066 0.000 0.859 81 V CB 0.858 32.633 31.823 -0.080 0.000 0.988 81 V HN 1.255 nan 8.190 nan 0.000 0.431 82 G N 3.471 112.256 108.800 -0.025 0.000 2.764 82 G HA2 -0.275 3.685 3.960 0.000 0.000 0.219 82 G HA3 -0.275 3.685 3.960 0.000 0.000 0.219 82 G C 1.074 175.952 174.900 -0.038 0.000 1.259 82 G CA 1.507 46.595 45.100 -0.020 0.000 0.793 82 G HN 0.774 nan 8.290 nan 0.000 0.633 83 E N 0.943 121.109 120.200 -0.057 0.000 2.171 83 E HA -0.022 4.328 4.350 0.000 0.000 0.197 83 E C 2.682 179.233 176.600 -0.082 0.000 0.997 83 E CA 1.217 57.567 56.400 -0.084 0.000 0.810 83 E CB -0.617 29.009 29.700 -0.123 0.000 0.738 83 E HN 0.452 nan 8.360 nan 0.000 0.467 84 A N 0.476 123.282 122.820 -0.023 0.000 1.930 84 A HA -0.146 4.174 4.320 0.000 0.000 0.217 84 A C 2.306 179.819 177.584 -0.118 0.000 1.175 84 A CA 1.994 53.990 52.037 -0.068 0.000 0.627 84 A CB -0.812 18.147 19.000 -0.069 0.000 0.815 84 A HN 0.381 nan 8.150 nan 0.000 0.443 85 T N -3.237 111.298 114.554 -0.033 0.000 3.122 85 T HA 0.364 4.714 4.350 0.000 0.000 0.250 85 T C 0.089 174.821 174.700 0.052 0.000 1.067 85 T CA -0.016 62.153 62.100 0.114 0.000 0.966 85 T CB -0.296 68.659 68.868 0.144 0.000 1.002 85 T HN -0.044 nan 8.240 nan 0.000 0.542 86 V N 2.466 122.266 119.914 -0.189 0.000 2.406 86 V HA 0.476 4.597 4.120 0.000 0.000 0.272 86 V C -0.706 175.095 176.094 -0.488 0.000 1.043 86 V CA -1.097 61.096 62.300 -0.177 0.000 0.915 86 V CB 0.128 31.881 31.823 -0.116 0.000 0.988 86 V HN 0.529 nan 8.190 nan 0.000 0.466 87 W N 2.761 124.047 121.300 -0.023 0.000 2.762 87 W HA 0.686 5.346 4.660 0.000 0.000 0.355 87 W C 0.010 176.514 176.519 -0.025 0.000 1.124 87 W CA -0.745 56.566 57.345 -0.056 0.000 1.141 87 W CB 1.141 30.538 29.460 -0.104 0.000 1.432 87 W HN 0.419 nan 8.180 nan 0.000 0.586 88 Q N 1.699 121.619 119.800 0.200 0.000 2.444 88 Q HA 0.379 4.719 4.340 0.000 0.000 0.251 88 Q C -1.479 174.596 176.000 0.124 0.000 0.939 88 Q CA -0.471 55.435 55.803 0.172 0.000 0.740 88 Q CB 0.745 29.609 28.738 0.210 0.000 1.308 88 Q HN 0.611 nan 8.270 nan 0.000 0.461 89 I N 4.139 124.809 120.570 0.167 0.000 2.573 89 I HA 0.065 4.235 4.170 0.000 0.000 0.295 89 I C -0.162 176.153 176.117 0.330 0.000 1.141 89 I CA -0.002 61.395 61.300 0.161 0.000 1.364 89 I CB -0.139 37.937 38.000 0.127 0.000 1.447 89 I HN 0.443 nan 8.210 nan 0.000 0.571 90 W N 4.321 125.694 121.300 0.123 0.000 2.215 90 W HA 0.299 4.960 4.660 0.000 0.000 0.342 90 W C 1.560 178.146 176.519 0.113 0.000 1.237 90 W CA -1.145 56.266 57.345 0.111 0.000 1.283 90 W CB 0.273 29.804 29.460 0.117 0.000 1.131 90 W HN 0.545 nan 8.180 nan 0.000 0.606 91 G N 1.280 110.265 108.800 0.309 0.000 2.559 91 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 91 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 91 G C 0.797 175.829 174.900 0.221 0.000 1.126 91 G CA 0.682 45.912 45.100 0.216 0.000 0.778 91 G HN 0.516 nan 8.290 nan 0.000 0.543 92 N N -0.427 118.433 118.700 0.268 0.000 2.313 92 N HA 0.328 5.068 4.740 0.000 0.000 0.207 92 N C 1.344 177.000 175.510 0.243 0.000 1.141 92 N CA 0.491 53.681 53.050 0.233 0.000 0.830 92 N CB 0.359 38.966 38.487 0.200 0.000 1.008 92 N HN 0.304 nan 8.380 nan 0.000 0.481 93 G N -1.025 107.930 108.800 0.258 0.000 2.278 93 G HA2 -0.249 3.711 3.960 0.000 0.000 0.210 93 G HA3 -0.249 3.711 3.960 0.000 0.000 0.210 93 G C -0.005 175.043 174.900 0.246 0.000 1.000 93 G CA -0.006 45.224 45.100 0.217 0.000 0.635 93 G HN 0.362 nan 8.290 nan 0.000 0.495 94 T N 2.953 117.645 114.554 0.230 0.000 2.751 94 T HA 0.485 4.836 4.350 0.000 0.000 0.290 94 T C 0.776 175.450 174.700 -0.043 0.000 0.919 94 T CA 0.264 62.430 62.100 0.111 0.000 1.136 94 T CB 0.595 69.499 68.868 0.059 0.000 0.875 94 T HN 0.342 nan 8.240 nan 0.000 0.532 95 I N 4.819 125.397 120.570 0.013 0.000 2.352 95 I HA 0.430 4.601 4.170 0.000 0.000 0.290 95 I C 0.212 176.273 176.117 -0.093 0.000 1.036 95 I CA -0.532 60.711 61.300 -0.096 0.000 1.336 95 I CB 0.688 38.591 38.000 -0.162 0.000 1.407 95 I HN 0.560 nan 8.210 nan 0.000 0.497 96 I N 7.225 127.670 120.570 -0.209 0.000 2.740 96 I HA 0.403 4.574 4.170 0.000 0.000 0.303 96 I C -0.681 175.348 176.117 -0.146 0.000 1.044 96 I CA -0.445 60.702 61.300 -0.255 0.000 1.064 96 I CB 2.104 39.773 38.000 -0.551 0.000 1.249 96 I HN 0.601 nan 8.210 nan 0.000 0.433 97 N N 6.952 125.493 118.700 -0.265 0.000 2.442 97 N HA 0.422 5.162 4.740 0.000 0.000 0.274 97 N C -2.549 172.788 175.510 -0.288 0.000 1.002 97 N CA -1.897 50.820 53.050 -0.556 0.000 0.910 97 N CB 2.624 40.515 38.487 -0.993 0.000 1.244 97 N HN 0.303 nan 8.380 nan 0.000 0.492 98 P HA -0.003 nan 4.420 nan 0.000 0.217 98 P C 1.263 178.507 177.300 -0.094 0.000 1.154 98 P CA 0.766 63.811 63.100 -0.091 0.000 0.841 98 P CB 0.419 32.096 31.700 -0.037 0.000 0.788 99 R N 0.967 121.390 120.500 -0.128 0.000 2.096 99 R HA -0.098 4.242 4.340 0.000 0.000 0.235 99 R C 2.290 178.533 176.300 -0.094 0.000 1.127 99 R CA 2.299 58.320 56.100 -0.130 0.000 0.968 99 R CB -1.492 28.695 30.300 -0.188 0.000 0.861 99 R HN 0.224 nan 8.270 nan 0.000 0.440 100 S N -0.654 115.042 115.700 -0.006 0.000 2.470 100 S HA -0.033 4.437 4.470 0.000 0.000 0.225 100 S C 0.758 175.361 174.600 0.005 0.000 1.006 100 S CA 0.683 58.931 58.200 0.080 0.000 0.934 100 S CB -0.206 63.061 63.200 0.112 0.000 0.778 100 S HN 0.539 nan 8.310 nan 0.000 0.517 101 N N 0.087 118.768 118.700 -0.031 0.000 2.747 101 N HA -0.121 4.619 4.740 0.000 0.000 0.249 101 N C -0.913 174.581 175.510 -0.027 0.000 1.107 101 N CA 0.913 53.951 53.050 -0.020 0.000 0.707 101 N CB -1.934 36.555 38.487 0.003 0.000 1.054 101 N HN 0.671 nan 8.380 nan 0.000 0.555 102 L N -1.270 119.923 121.223 -0.050 0.000 2.283 102 L HA 0.790 5.130 4.340 0.000 0.000 0.259 102 L C 0.181 177.028 176.870 -0.039 0.000 1.027 102 L CA -1.255 53.562 54.840 -0.039 0.000 0.828 102 L CB 1.953 44.002 42.059 -0.017 0.000 1.380 102 L HN -0.037 nan 8.230 nan 0.000 0.425 103 V N -0.286 119.629 119.914 0.001 0.000 2.769 103 V HA 0.550 4.670 4.120 0.000 0.000 0.312 103 V C -0.502 175.687 176.094 0.158 0.000 1.061 103 V CA -1.036 61.297 62.300 0.055 0.000 0.931 103 V CB 1.885 33.684 31.823 -0.039 0.000 1.010 103 V HN 0.615 nan 8.190 nan 0.000 0.433 104 L N 4.057 125.416 121.223 0.225 0.000 2.540 104 L HA 0.629 4.969 4.340 0.000 0.000 0.276 104 L C 0.313 177.364 176.870 0.301 0.000 1.212 104 L CA 1.480 56.390 54.840 0.116 0.000 0.893 104 L CB 0.029 41.891 42.059 -0.329 0.000 1.138 104 L HN 1.314 nan 8.230 nan 0.000 0.491 105 A N 4.327 127.308 122.820 0.268 0.000 2.572 105 A HA 0.877 5.197 4.320 0.000 0.000 0.295 105 A C -1.138 176.604 177.584 0.262 0.000 1.072 105 A CA -0.229 51.974 52.037 0.277 0.000 0.691 105 A CB 1.486 20.559 19.000 0.123 0.000 1.291 105 A HN 1.118 nan 8.150 nan 0.000 0.404 106 A N 0.900 123.831 122.820 0.184 0.000 2.399 106 A HA 0.582 4.902 4.320 0.000 0.000 0.327 106 A C 0.937 178.544 177.584 0.039 0.000 1.367 106 A CA 0.222 52.332 52.037 0.122 0.000 0.842 106 A CB 0.073 19.121 19.000 0.080 0.000 1.142 106 A HN 1.119 nan 8.150 nan 0.000 0.495 107 S N 0.946 116.672 115.700 0.042 0.000 2.399 107 S HA -0.124 4.346 4.470 0.000 0.000 0.235 107 S C 1.114 175.715 174.600 0.003 0.000 1.063 107 S CA 2.109 60.321 58.200 0.019 0.000 1.070 107 S CB -0.081 63.135 63.200 0.027 0.000 0.904 107 S HN 0.852 nan 8.310 nan 0.000 0.456 108 S N -1.999 113.706 115.700 0.007 0.000 2.667 108 S HA 0.608 5.078 4.470 0.000 0.000 0.292 108 S C 0.222 174.816 174.600 -0.009 0.000 1.126 108 S CA -0.572 57.625 58.200 -0.006 0.000 0.881 108 S CB 1.917 65.117 63.200 -0.000 0.000 1.132 108 S HN 0.270 nan 8.310 nan 0.000 0.492 109 G N 1.114 109.899 108.800 -0.024 0.000 3.949 109 G HA2 0.479 4.439 3.960 0.000 0.000 0.295 109 G HA3 0.479 4.439 3.960 0.000 0.000 0.295 109 G C 0.057 174.945 174.900 -0.020 0.000 1.286 109 G CA -0.375 44.708 45.100 -0.029 0.000 1.171 109 G HN 0.649 nan 8.290 nan 0.000 0.586 110 I N -3.513 117.053 120.570 -0.006 0.000 2.846 110 I HA 0.638 4.808 4.170 0.000 0.000 0.307 110 I C -0.133 175.978 176.117 -0.011 0.000 1.053 110 I CA -1.556 59.731 61.300 -0.022 0.000 1.050 110 I CB 2.079 40.065 38.000 -0.022 0.000 1.239 110 I HN -0.065 nan 8.210 nan 0.000 0.439 111 K N 3.045 123.401 120.400 -0.073 0.000 2.489 111 K HA 0.328 4.648 4.320 0.000 0.000 0.278 111 K C 0.861 177.491 176.600 0.049 0.000 1.000 111 K CA 1.186 57.395 56.287 -0.129 0.000 1.012 111 K CB 0.273 32.536 32.500 -0.396 0.000 0.903 111 K HN 1.124 nan 8.250 nan 0.000 0.485 112 G N 2.269 111.230 108.800 0.269 0.000 2.213 112 G HA2 -0.245 3.715 3.960 0.000 0.000 0.236 112 G HA3 -0.245 3.715 3.960 0.000 0.000 0.236 112 G C 0.006 175.021 174.900 0.191 0.000 0.991 112 G CA 0.145 45.458 45.100 0.355 0.000 0.629 112 G HN 0.727 nan 8.290 nan 0.000 0.517 113 T N 2.932 117.570 114.554 0.139 0.000 2.800 113 T HA 0.371 4.721 4.350 0.000 0.000 0.283 113 T C 0.802 175.567 174.700 0.108 0.000 0.999 113 T CA 1.177 63.338 62.100 0.101 0.000 1.176 113 T CB 0.752 69.670 68.868 0.085 0.000 0.973 113 T HN 0.327 nan 8.240 nan 0.000 0.519 114 T N 5.326 119.923 114.554 0.072 0.000 2.901 114 T HA 0.243 4.594 4.350 0.000 0.000 0.301 114 T C 0.336 175.087 174.700 0.086 0.000 1.012 114 T CA -0.648 61.488 62.100 0.060 0.000 1.135 114 T CB 0.189 69.059 68.868 0.004 0.000 0.936 114 T HN 0.155 nan 8.240 nan 0.000 0.539 115 L N 3.666 124.945 121.223 0.093 0.000 2.379 115 L HA 0.571 4.911 4.340 0.000 0.000 0.269 115 L C 1.133 178.070 176.870 0.110 0.000 1.084 115 L CA -0.196 54.706 54.840 0.103 0.000 0.802 115 L CB 1.195 43.285 42.059 0.052 0.000 1.175 115 L HN 0.841 nan 8.230 nan 0.000 0.448 116 T N -1.807 112.814 114.554 0.112 0.000 2.762 116 T HA 0.725 5.076 4.350 0.000 0.000 0.272 116 T C -0.332 174.433 174.700 0.109 0.000 0.982 116 T CA -0.759 61.407 62.100 0.110 0.000 1.013 116 T CB 1.498 70.421 68.868 0.091 0.000 1.309 116 T HN 0.360 nan 8.240 nan 0.000 0.572 117 V N 0.068 120.038 119.914 0.093 0.000 2.311 117 V HA 0.560 4.680 4.120 0.000 0.000 0.275 117 V C -0.593 175.533 176.094 0.054 0.000 1.022 117 V CA -0.843 61.515 62.300 0.096 0.000 0.830 117 V CB 0.598 32.471 31.823 0.083 0.000 1.012 117 V HN 0.714 nan 8.190 nan 0.000 0.452 118 Q N 2.363 122.188 119.800 0.042 0.000 2.214 118 Q HA 0.405 4.745 4.340 0.000 0.000 0.251 118 Q C 0.686 176.679 176.000 -0.012 0.000 0.936 118 Q CA -0.173 55.637 55.803 0.012 0.000 0.894 118 Q CB 1.798 30.540 28.738 0.006 0.000 1.252 118 Q HN 1.033 nan 8.270 nan 0.000 0.448 119 T N -0.691 113.848 114.554 -0.025 0.000 2.934 119 T HA -0.005 4.345 4.350 0.000 0.000 0.321 119 T C 0.213 174.858 174.700 -0.091 0.000 1.080 119 T CA -0.525 61.547 62.100 -0.046 0.000 1.132 119 T CB 0.134 68.980 68.868 -0.037 0.000 1.039 119 T HN 0.439 nan 8.240 nan 0.000 0.543 120 L N 3.673 124.821 121.223 -0.124 0.000 2.410 120 L HA 0.348 4.688 4.340 0.000 0.000 0.273 120 L C 0.693 177.322 176.870 -0.402 0.000 1.144 120 L CA 0.597 55.296 54.840 -0.236 0.000 0.863 120 L CB 0.483 42.423 42.059 -0.200 0.000 1.140 120 L HN 0.970 nan 8.230 nan 0.000 0.463 121 D N 2.187 122.284 120.400 -0.506 0.000 2.460 121 D HA 0.032 4.673 4.640 0.000 0.000 0.263 121 D C -0.561 175.448 176.300 -0.486 0.000 1.209 121 D CA -0.038 53.669 54.000 -0.489 0.000 0.818 121 D CB -0.259 40.423 40.800 -0.197 0.000 1.239 121 D HN 0.449 nan 8.370 nan 0.000 0.530 122 Y N 0.334 120.619 120.300 -0.025 0.000 3.081 122 Y HA -0.126 4.424 4.550 0.000 0.000 0.167 122 Y C -0.107 175.741 175.900 -0.087 0.000 1.809 122 Y CA 0.291 58.363 58.100 -0.047 0.000 1.121 122 Y CB -2.846 35.580 38.460 -0.057 0.000 1.518 122 Y HN 0.197 nan 8.280 nan 0.000 0.409 123 T N -2.616 111.918 114.554 -0.033 0.000 2.926 123 T HA 0.707 5.057 4.350 0.000 0.000 0.289 123 T C 1.112 175.750 174.700 -0.104 0.000 1.054 123 T CA -0.948 61.110 62.100 -0.069 0.000 1.015 123 T CB 1.653 70.474 68.868 -0.078 0.000 1.167 123 T HN 0.240 nan 8.240 nan 0.000 0.526 124 L N 0.377 121.529 121.223 -0.119 0.000 2.129 124 L HA -0.030 4.311 4.340 0.000 0.000 0.212 124 L C 2.683 179.412 176.870 -0.235 0.000 1.087 124 L CA 1.818 56.565 54.840 -0.155 0.000 0.757 124 L CB -0.967 41.011 42.059 -0.136 0.000 0.896 124 L HN 0.993 nan 8.230 nan 0.000 0.434 125 G N -0.341 108.338 108.800 -0.203 0.000 2.744 125 G HA2 -0.102 3.858 3.960 0.000 0.000 0.211 125 G HA3 -0.102 3.858 3.960 0.000 0.000 0.211 125 G C 1.120 175.852 174.900 -0.280 0.000 1.143 125 G CA 0.062 45.016 45.100 -0.243 0.000 0.788 125 G HN 0.634 nan 8.290 nan 0.000 0.534 126 Q N -0.171 119.487 119.800 -0.237 0.000 2.155 126 Q HA 0.324 4.664 4.340 0.000 0.000 0.220 126 Q C 0.646 176.499 176.000 -0.244 0.000 0.819 126 Q CA -0.341 55.372 55.803 -0.150 0.000 1.032 126 Q CB 1.014 29.738 28.738 -0.023 0.000 1.151 126 Q HN 0.140 nan 8.270 nan 0.000 0.487 127 G N 1.113 109.632 108.800 -0.470 0.000 2.377 127 G HA2 0.444 4.404 3.960 0.000 0.000 0.316 127 G HA3 0.444 4.404 3.960 0.000 0.000 0.316 127 G C -1.528 173.039 174.900 -0.555 0.000 1.115 127 G CA -0.429 44.474 45.100 -0.329 0.000 0.952 127 G HN 0.184 nan 8.290 nan 0.000 0.441 128 W N 1.351 122.667 121.300 0.025 0.000 2.719 128 W HA 0.663 5.323 4.660 0.000 0.000 0.352 128 W C -0.264 176.283 176.519 0.046 0.000 1.085 128 W CA -0.991 56.363 57.345 0.015 0.000 1.187 128 W CB 2.205 31.638 29.460 -0.045 0.000 1.417 128 W HN 0.124 nan 8.180 nan 0.000 0.557 129 L N 2.785 124.184 121.223 0.293 0.000 2.372 129 L HA 0.610 4.950 4.340 0.000 0.000 0.274 129 L C -0.175 176.802 176.870 0.179 0.000 0.988 129 L CA -0.855 54.108 54.840 0.206 0.000 0.833 129 L CB 1.065 43.222 42.059 0.162 0.000 1.236 129 L HN 0.625 nan 8.230 nan 0.000 0.410 130 A N 3.274 126.180 122.820 0.143 0.000 2.366 130 A HA 0.790 5.110 4.320 0.000 0.000 0.272 130 A C 0.301 177.951 177.584 0.111 0.000 1.135 130 A CA 0.412 52.517 52.037 0.115 0.000 0.804 130 A CB 0.694 19.750 19.000 0.092 0.000 1.064 130 A HN 0.912 nan 8.150 nan 0.000 0.499 131 G N 1.455 110.320 108.800 0.109 0.000 2.352 131 G HA2 0.189 4.149 3.960 0.000 0.000 0.303 131 G HA3 0.189 4.149 3.960 0.000 0.000 0.303 131 G C -0.193 174.764 174.900 0.095 0.000 1.593 131 G CA -0.575 44.582 45.100 0.095 0.000 0.963 131 G HN 0.457 nan 8.290 nan 0.000 0.685 132 N N -0.313 118.436 118.700 0.081 0.000 2.409 132 N HA 0.008 4.749 4.740 0.000 0.000 0.179 132 N C 0.507 176.057 175.510 0.067 0.000 1.032 132 N CA 0.882 53.977 53.050 0.075 0.000 0.898 132 N CB 0.176 38.699 38.487 0.060 0.000 0.971 132 N HN 0.684 nan 8.380 nan 0.000 0.441 133 D N -0.292 120.145 120.400 0.062 0.000 2.359 133 D HA 0.104 4.744 4.640 0.000 0.000 0.250 133 D C 0.721 177.051 176.300 0.049 0.000 1.264 133 D CA 0.307 54.338 54.000 0.052 0.000 0.911 133 D CB 0.645 41.475 40.800 0.051 0.000 1.056 133 D HN -0.149 nan 8.370 nan 0.000 0.499 134 T N 2.256 116.836 114.554 0.043 0.000 3.009 134 T HA 0.225 4.575 4.350 0.000 0.000 0.258 134 T C 0.916 175.611 174.700 -0.009 0.000 1.063 134 T CA 0.471 62.593 62.100 0.037 0.000 1.139 134 T CB -0.074 68.829 68.868 0.058 0.000 0.890 134 T HN 0.576 nan 8.240 nan 0.000 0.471 135 A N 2.800 125.605 122.820 -0.024 0.000 2.455 135 A HA 0.389 4.710 4.320 0.000 0.000 0.244 135 A C -1.999 175.498 177.584 -0.145 0.000 1.099 135 A CA -0.785 51.204 52.037 -0.080 0.000 0.786 135 A CB -0.376 18.587 19.000 -0.063 0.000 1.051 135 A HN 0.248 nan 8.150 nan 0.000 0.508 136 P HA 0.351 nan 4.420 nan 0.000 0.276 136 P C -0.873 176.326 177.300 -0.170 0.000 1.261 136 P CA -0.574 62.303 63.100 -0.371 0.000 0.800 136 P CB 0.456 31.631 31.700 -0.875 0.000 1.066 137 R N 1.538 121.972 120.500 -0.111 0.000 2.205 137 R HA 0.243 4.583 4.340 0.000 0.000 0.342 137 R C 0.135 176.349 176.300 -0.143 0.000 1.058 137 R CA -0.425 55.619 56.100 -0.094 0.000 0.904 137 R CB -0.660 29.594 30.300 -0.076 0.000 1.089 137 R HN 0.376 nan 8.270 nan 0.000 0.471 138 E N 2.907 123.029 120.200 -0.130 0.000 2.257 138 E HA 0.161 4.511 4.350 0.000 0.000 0.278 138 E C 0.348 176.828 176.600 -0.199 0.000 1.049 138 E CA -0.098 56.233 56.400 -0.114 0.000 0.876 138 E CB 0.837 30.496 29.700 -0.069 0.000 1.035 138 E HN 0.369 nan 8.360 nan 0.000 0.419 139 V N 0.342 120.163 119.914 -0.155 0.000 3.103 139 V HA 0.718 4.839 4.120 0.000 0.000 0.311 139 V C -0.252 175.828 176.094 -0.023 0.000 1.322 139 V CA -0.810 61.368 62.300 -0.204 0.000 1.063 139 V CB 2.297 33.880 31.823 -0.400 0.000 1.090 139 V HN 0.463 nan 8.190 nan 0.000 0.462 140 T N 1.687 116.224 114.554 -0.030 0.000 2.881 140 T HA 0.752 5.103 4.350 0.000 0.000 0.290 140 T C -1.040 173.575 174.700 -0.142 0.000 1.000 140 T CA 0.043 62.097 62.100 -0.076 0.000 0.978 140 T CB 1.194 69.939 68.868 -0.206 0.000 0.997 140 T HN 0.618 nan 8.240 nan 0.000 0.443 141 I N 3.664 124.163 120.570 -0.118 0.000 2.354 141 I HA 0.375 4.545 4.170 0.000 0.000 0.286 141 I C -0.715 175.441 176.117 0.066 0.000 1.007 141 I CA -0.554 60.759 61.300 0.022 0.000 1.167 141 I CB 0.496 38.463 38.000 -0.055 0.000 1.320 141 I HN 0.561 nan 8.210 nan 0.000 0.458 142 Y N 4.106 124.542 120.300 0.226 0.000 2.335 142 Y HA 0.776 5.326 4.550 0.000 0.000 0.323 142 Y C 1.026 177.031 175.900 0.175 0.000 1.224 142 Y CA -0.085 58.114 58.100 0.166 0.000 1.241 142 Y CB 1.467 39.983 38.460 0.094 0.000 1.235 142 Y HN 0.634 nan 8.280 nan 0.000 0.492 143 G N 0.222 109.112 108.800 0.149 0.000 2.846 143 G HA2 0.303 4.264 3.960 0.000 0.000 0.299 143 G HA3 0.303 4.264 3.960 0.000 0.000 0.299 143 G C -1.507 173.304 174.900 -0.148 0.000 1.242 143 G CA -1.035 43.895 45.100 -0.285 0.000 0.800 143 G HN 0.350 nan 8.290 nan 0.000 0.538 144 F N 2.126 121.794 119.950 -0.470 0.000 2.293 144 F HA -0.164 4.363 4.527 0.000 0.000 0.433 144 F C 1.591 177.314 175.800 -0.128 0.000 0.900 144 F CA 1.461 59.299 58.000 -0.270 0.000 1.106 144 F CB -0.789 38.062 39.000 -0.249 0.000 0.859 144 F HN 0.649 nan 8.300 nan 0.000 0.525 145 N N 3.068 121.443 118.700 -0.542 0.000 2.721 145 N HA -0.297 4.443 4.740 0.000 0.000 0.249 145 N C -0.384 175.024 175.510 -0.169 0.000 1.072 145 N CA 0.544 53.331 53.050 -0.438 0.000 0.710 145 N CB -0.991 37.159 38.487 -0.562 0.000 0.993 145 N HN 0.761 nan 8.380 nan 0.000 0.547 146 D N -0.944 119.410 120.400 -0.078 0.000 2.772 146 D HA -0.189 4.451 4.640 0.000 0.000 0.233 146 D C -0.318 176.044 176.300 0.105 0.000 1.143 146 D CA 1.018 55.047 54.000 0.048 0.000 0.700 146 D CB -0.890 39.918 40.800 0.013 0.000 1.076 146 D HN 0.460 nan 8.370 nan 0.000 0.430 147 L N 0.236 121.503 121.223 0.074 0.000 2.334 147 L HA 0.315 4.655 4.340 0.000 0.000 0.277 147 L C 1.061 178.016 176.870 0.142 0.000 1.075 147 L CA -0.675 54.227 54.840 0.104 0.000 0.804 147 L CB 1.468 43.582 42.059 0.092 0.000 1.174 147 L HN 0.014 nan 8.230 nan 0.000 0.438 148 c N 2.807 121.467 118.600 0.101 0.000 2.605 148 c HA 0.247 4.817 4.570 0.000 0.000 0.404 148 c C 0.808 174.991 174.090 0.155 0.000 1.284 148 c CA -0.606 55.746 56.329 0.038 0.000 2.199 148 c CB 0.451 42.937 42.510 -0.041 0.000 2.647 148 c HN 0.724 nan 8.230 nan 0.000 0.604 149 M N 2.975 122.690 119.600 0.191 0.000 2.194 149 M HA 0.140 4.621 4.480 0.000 0.000 0.347 149 M C 0.169 176.728 176.300 0.433 0.000 1.439 149 M CA 0.774 56.197 55.300 0.205 0.000 1.131 149 M CB -0.041 32.456 32.600 -0.171 0.000 1.733 149 M HN 0.713 nan 8.290 nan 0.000 0.467 150 E N 2.189 122.591 120.200 0.337 0.000 2.195 150 E HA 0.355 4.705 4.350 0.000 0.000 0.271 150 E C -0.862 175.900 176.600 0.270 0.000 0.923 150 E CA -0.553 56.014 56.400 0.278 0.000 0.790 150 E CB 1.488 31.265 29.700 0.128 0.000 1.155 150 E HN 0.671 nan 8.360 nan 0.000 0.402 151 S N 1.635 117.383 115.700 0.080 0.000 2.499 151 S HA 0.572 5.042 4.470 0.000 0.000 0.279 151 S C 0.221 174.811 174.600 -0.017 0.000 1.219 151 S CA -0.537 57.667 58.200 0.007 0.000 1.062 151 S CB 1.482 64.532 63.200 -0.249 0.000 0.978 151 S HN 0.545 nan 8.310 nan 0.000 0.489 152 G N 0.892 109.701 108.800 0.015 0.000 4.782 152 G HA2 0.544 4.504 3.960 0.000 0.000 0.327 152 G HA3 0.544 4.504 3.960 0.000 0.000 0.327 152 G C 0.960 175.859 174.900 -0.002 0.000 1.466 152 G CA -0.134 44.967 45.100 0.001 0.000 1.017 152 G HN 1.615 nan 8.290 nan 0.000 0.543 153 G N 0.818 109.606 108.800 -0.019 0.000 3.815 153 G HA2 -0.276 3.684 3.960 0.000 0.000 0.223 153 G HA3 -0.276 3.684 3.960 0.000 0.000 0.223 153 G C 1.325 176.226 174.900 0.001 0.000 1.393 153 G CA 1.151 46.242 45.100 -0.016 0.000 1.209 153 G HN 1.714 nan 8.290 nan 0.000 0.635 154 G N -0.634 108.174 108.800 0.014 0.000 3.443 154 G HA2 0.559 4.519 3.960 0.000 0.000 0.252 154 G HA3 0.559 4.519 3.960 0.000 0.000 0.252 154 G C 0.311 175.232 174.900 0.034 0.000 1.015 154 G CA 1.394 46.507 45.100 0.021 0.000 0.891 154 G HN 1.520 nan 8.290 nan 0.000 0.510 155 S N -0.550 115.172 115.700 0.037 0.000 2.621 155 S HA 0.766 5.236 4.470 0.000 0.000 0.302 155 S C -1.144 173.500 174.600 0.073 0.000 1.093 155 S CA -0.956 57.272 58.200 0.046 0.000 1.017 155 S CB 2.733 65.955 63.200 0.036 0.000 1.077 155 S HN 0.336 nan 8.310 nan 0.000 0.517 156 V N 2.080 122.038 119.914 0.073 0.000 2.569 156 V HA 0.743 4.863 4.120 0.000 0.000 0.301 156 V C -0.435 175.703 176.094 0.074 0.000 1.044 156 V CA -0.014 62.349 62.300 0.107 0.000 0.874 156 V CB 1.632 33.513 31.823 0.095 0.000 1.002 156 V HN 1.300 nan 8.190 nan 0.000 0.424 157 T N 3.241 117.858 114.554 0.105 0.000 2.926 157 T HA 0.803 5.153 4.350 0.000 0.000 0.289 157 T C -0.423 174.359 174.700 0.138 0.000 1.054 157 T CA -0.435 61.726 62.100 0.100 0.000 1.015 157 T CB 1.768 70.688 68.868 0.087 0.000 1.167 157 T HN 1.288 nan 8.240 nan 0.000 0.526 158 V N -1.152 118.853 119.914 0.152 0.000 2.398 158 V HA 0.854 4.974 4.120 0.000 0.000 0.286 158 V C -0.568 175.605 176.094 0.132 0.000 1.026 158 V CA -0.620 61.789 62.300 0.182 0.000 0.868 158 V CB 0.686 32.646 31.823 0.229 0.000 0.982 158 V HN 1.113 nan 8.190 nan 0.000 0.443 159 E N 1.720 121.990 120.200 0.117 0.000 2.413 159 E HA 0.469 4.819 4.350 0.000 0.000 0.277 159 E C -0.603 176.041 176.600 0.073 0.000 0.958 159 E CA -0.804 55.647 56.400 0.084 0.000 0.779 159 E CB 2.178 31.922 29.700 0.073 0.000 1.278 159 E HN 1.067 nan 8.360 nan 0.000 0.456 160 T N -0.670 113.917 114.554 0.055 0.000 2.849 160 T HA -0.004 4.346 4.350 0.000 0.000 0.289 160 T C 0.536 175.269 174.700 0.056 0.000 1.010 160 T CA -0.346 61.785 62.100 0.051 0.000 1.161 160 T CB -0.569 68.321 68.868 0.036 0.000 0.989 160 T HN 0.413 nan 8.240 nan 0.000 0.523 161 c N 4.034 122.677 118.600 0.072 0.000 2.727 161 c HA 0.631 5.201 4.570 0.000 0.000 0.401 161 c C 1.136 175.261 174.090 0.059 0.000 1.294 161 c CA -0.263 56.109 56.329 0.072 0.000 2.134 161 c CB 0.064 42.659 42.510 0.141 0.000 2.724 161 c HN 1.144 nan 8.230 nan 0.000 0.677 162 S N 0.097 115.825 115.700 0.046 0.000 2.565 162 S HA 0.430 4.901 4.470 0.000 0.000 0.269 162 S C -0.763 173.856 174.600 0.032 0.000 1.153 162 S CA -0.514 57.707 58.200 0.035 0.000 0.835 162 S CB 1.314 64.527 63.200 0.022 0.000 1.122 162 S HN 0.701 nan 8.310 nan 0.000 0.462 163 S N 2.000 117.717 115.700 0.029 0.000 3.965 163 S HA 0.608 5.078 4.470 0.000 0.000 0.195 163 S C 0.228 174.834 174.600 0.009 0.000 1.449 163 S CA -0.062 58.154 58.200 0.027 0.000 0.965 163 S CB -0.019 63.202 63.200 0.033 0.000 1.459 163 S HN 1.433 nan 8.310 nan 0.000 0.476 164 G N 1.396 110.193 108.800 -0.005 0.000 2.681 164 G HA2 0.367 4.327 3.960 0.000 0.000 0.210 164 G HA3 0.367 4.327 3.960 0.000 0.000 0.210 164 G C -0.273 174.602 174.900 -0.041 0.000 3.399 164 G CA -0.633 44.454 45.100 -0.022 0.000 0.649 164 G HN 0.317 nan 8.290 nan 0.000 0.428 165 K N -0.114 120.244 120.400 -0.070 0.000 1.004 165 K HA 0.108 4.428 4.320 0.000 0.000 0.064 165 K C 1.898 178.399 176.600 -0.165 0.000 2.405 165 K CA 1.243 57.469 56.287 -0.100 0.000 0.969 165 K CB -1.063 31.389 32.500 -0.079 0.000 2.678 165 K HN 1.105 nan 8.250 nan 0.000 0.315 166 A N 0.717 123.434 122.820 -0.171 0.000 2.206 166 A HA 0.029 4.349 4.320 0.000 0.000 0.211 166 A C 0.603 178.010 177.584 -0.295 0.000 1.158 166 A CA 1.608 53.510 52.037 -0.225 0.000 0.761 166 A CB -0.119 18.807 19.000 -0.123 0.000 0.801 166 A HN 0.370 nan 8.150 nan 0.000 0.473 167 D N -1.261 119.010 120.400 -0.215 0.000 2.469 167 D HA 0.158 4.798 4.640 0.000 0.000 0.213 167 D C 0.106 176.334 176.300 -0.120 0.000 1.135 167 D CA 0.198 54.146 54.000 -0.086 0.000 0.834 167 D CB 0.286 41.088 40.800 0.005 0.000 1.009 167 D HN -0.019 nan 8.370 nan 0.000 0.507 168 K N 0.181 120.423 120.400 -0.263 0.000 2.174 168 K HA 0.394 4.714 4.320 0.000 0.000 0.275 168 K C -1.063 175.327 176.600 -0.350 0.000 1.015 168 K CA -0.283 55.897 56.287 -0.178 0.000 0.933 168 K CB 0.634 33.058 32.500 -0.127 0.000 1.025 168 K HN -0.098 nan 8.250 nan 0.000 0.463 169 W N 1.225 122.487 121.300 -0.065 0.000 3.097 169 W HA 0.513 5.174 4.660 0.000 0.000 0.335 169 W C -0.752 175.754 176.519 -0.022 0.000 1.114 169 W CA -0.893 56.427 57.345 -0.041 0.000 1.231 169 W CB 1.589 31.017 29.460 -0.053 0.000 1.388 169 W HN 0.554 nan 8.180 nan 0.000 0.485 170 A N 4.577 127.563 122.820 0.277 0.000 2.252 170 A HA 0.718 5.038 4.320 0.000 0.000 0.309 170 A C -0.792 176.986 177.584 0.323 0.000 1.285 170 A CA -0.542 51.633 52.037 0.230 0.000 0.900 170 A CB 0.159 19.331 19.000 0.287 0.000 1.157 170 A HN 0.684 nan 8.150 nan 0.000 0.536 171 L N 3.248 124.577 121.223 0.176 0.000 2.260 171 L HA 0.336 4.676 4.340 0.000 0.000 0.289 171 L C -0.829 176.153 176.870 0.186 0.000 1.057 171 L CA -0.416 54.558 54.840 0.225 0.000 0.811 171 L CB 0.169 42.306 42.059 0.130 0.000 1.184 171 L HN 0.642 nan 8.230 nan 0.000 0.429 172 Y N 0.785 121.155 120.300 0.117 0.000 2.352 172 Y HA 0.285 4.835 4.550 0.000 0.000 0.326 172 Y C 1.406 177.358 175.900 0.087 0.000 1.166 172 Y CA 0.104 58.255 58.100 0.084 0.000 1.182 172 Y CB 1.985 40.483 38.460 0.063 0.000 1.216 172 Y HN 0.635 nan 8.280 nan 0.000 0.474 173 G N 0.720 109.615 108.800 0.158 0.000 2.470 173 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 173 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 173 G C 1.026 175.994 174.900 0.113 0.000 1.121 173 G CA 1.055 46.237 45.100 0.137 0.000 0.766 173 G HN 0.798 nan 8.290 nan 0.000 0.553 174 D N -0.681 119.773 120.400 0.090 0.000 2.350 174 D HA 0.193 4.833 4.640 0.000 0.000 0.216 174 D C 1.679 177.993 176.300 0.023 0.000 0.968 174 D CA 1.017 54.997 54.000 -0.034 0.000 0.894 174 D CB -0.464 40.284 40.800 -0.087 0.000 0.909 174 D HN 0.535 nan 8.370 nan 0.000 0.520 175 G N -0.789 108.084 108.800 0.122 0.000 2.148 175 G HA2 -0.107 3.853 3.960 0.000 0.000 0.157 175 G HA3 -0.107 3.853 3.960 0.000 0.000 0.157 175 G C 0.056 175.075 174.900 0.199 0.000 1.012 175 G CA 0.087 45.272 45.100 0.142 0.000 0.677 175 G HN 0.908 nan 8.290 nan 0.000 0.506 176 S N -0.442 115.394 115.700 0.226 0.000 2.542 176 S HA 0.835 5.305 4.470 0.000 0.000 0.293 176 S C -0.341 174.428 174.600 0.282 0.000 1.089 176 S CA -0.987 57.363 58.200 0.251 0.000 0.961 176 S CB 2.287 65.541 63.200 0.090 0.000 1.062 176 S HN 0.659 nan 8.310 nan 0.000 0.483 177 I N 2.263 122.978 120.570 0.242 0.000 2.328 177 I HA 0.466 4.636 4.170 0.000 0.000 0.287 177 I C 0.172 176.434 176.117 0.241 0.000 1.012 177 I CA -0.567 60.849 61.300 0.193 0.000 1.195 177 I CB 1.020 38.956 38.000 -0.106 0.000 1.350 177 I HN 0.496 nan 8.210 nan 0.000 0.464 178 R N 6.449 127.142 120.500 0.322 0.000 2.534 178 R HA 0.447 4.787 4.340 0.000 0.000 0.301 178 R C -2.674 173.777 176.300 0.252 0.000 0.961 178 R CA -1.945 54.301 56.100 0.243 0.000 0.871 178 R CB 1.835 32.173 30.300 0.063 0.000 1.170 178 R HN 0.228 nan 8.270 nan 0.000 0.446 179 P HA -0.162 nan 4.420 nan 0.000 0.261 179 P C 0.423 177.579 177.300 -0.242 0.000 1.173 179 P CA 0.368 63.231 63.100 -0.394 0.000 0.760 179 P CB 0.644 32.137 31.700 -0.345 0.000 0.783 180 E N 3.000 123.010 120.200 -0.316 0.000 2.038 180 E HA -0.243 4.107 4.350 0.000 0.000 0.195 180 E C 1.305 177.840 176.600 -0.107 0.000 1.000 180 E CA 1.759 58.067 56.400 -0.154 0.000 0.803 180 E CB -0.037 29.556 29.700 -0.178 0.000 0.750 180 E HN 0.448 nan 8.360 nan 0.000 0.448 181 Q N -0.179 119.534 119.800 -0.146 0.000 2.472 181 Q HA 0.012 4.352 4.340 0.000 0.000 0.208 181 Q C 0.087 176.039 176.000 -0.081 0.000 0.958 181 Q CA 0.371 56.112 55.803 -0.102 0.000 0.932 181 Q CB -0.078 28.592 28.738 -0.113 0.000 1.007 181 Q HN 0.144 nan 8.270 nan 0.000 0.508 182 N N 0.332 118.980 118.700 -0.087 0.000 2.675 182 N HA 0.122 4.862 4.740 0.000 0.000 0.254 182 N C -0.502 174.980 175.510 -0.046 0.000 1.224 182 N CA 0.007 53.020 53.050 -0.062 0.000 0.777 182 N CB 0.878 39.321 38.487 -0.075 0.000 1.256 182 N HN -0.086 nan 8.380 nan 0.000 0.531 183 Q N 0.626 120.416 119.800 -0.017 0.000 2.282 183 Q HA 0.237 4.577 4.340 0.000 0.000 0.205 183 Q C 0.955 176.904 176.000 -0.085 0.000 0.915 183 Q CA 0.099 55.896 55.803 -0.010 0.000 0.949 183 Q CB 0.519 29.330 28.738 0.121 0.000 1.035 183 Q HN 0.582 nan 8.270 nan 0.000 0.484 184 A N -0.506 122.273 122.820 -0.069 0.000 2.343 184 A HA 0.115 4.436 4.320 0.000 0.000 0.223 184 A C 0.471 178.014 177.584 -0.068 0.000 1.214 184 A CA -0.103 51.889 52.037 -0.076 0.000 0.900 184 A CB 0.527 19.496 19.000 -0.051 0.000 0.942 184 A HN 0.128 nan 8.150 nan 0.000 0.507 185 Q N -1.058 118.708 119.800 -0.055 0.000 2.193 185 Q HA 0.557 4.897 4.340 0.000 0.000 0.246 185 Q C -1.054 174.939 176.000 -0.011 0.000 0.959 185 Q CA -0.224 55.561 55.803 -0.029 0.000 0.904 185 Q CB 1.644 30.373 28.738 -0.015 0.000 1.238 185 Q HN 0.303 nan 8.270 nan 0.000 0.469 186 c N 1.165 119.784 118.600 0.032 0.000 2.701 186 c HA 0.260 4.830 4.570 0.000 0.000 0.336 186 c C -0.665 173.502 174.090 0.128 0.000 1.123 186 c CA -0.848 55.526 56.329 0.076 0.000 1.326 186 c CB 1.285 43.819 42.510 0.041 0.000 1.833 186 c HN 0.671 nan 8.230 nan 0.000 0.473 187 L N 3.732 125.047 121.223 0.152 0.000 2.615 187 L HA 0.311 4.651 4.340 0.000 0.000 0.271 187 L C 0.619 177.675 176.870 0.310 0.000 1.183 187 L CA 1.498 56.393 54.840 0.093 0.000 0.933 187 L CB -0.134 41.791 42.059 -0.224 0.000 1.199 187 L HN 0.840 nan 8.230 nan 0.000 0.487 188 T N 0.976 115.686 114.554 0.260 0.000 2.912 188 T HA 0.415 4.765 4.350 0.000 0.000 0.299 188 T C -0.247 174.600 174.700 0.245 0.000 1.052 188 T CA -0.840 61.422 62.100 0.270 0.000 0.996 188 T CB 1.641 70.576 68.868 0.111 0.000 1.070 188 T HN 0.498 nan 8.240 nan 0.000 0.465 189 S N 0.968 116.796 115.700 0.214 0.000 2.592 189 S HA 0.410 4.880 4.470 0.000 0.000 0.305 189 S C 1.605 176.226 174.600 0.035 0.000 1.118 189 S CA -0.569 57.705 58.200 0.124 0.000 1.075 189 S CB 0.582 63.841 63.200 0.098 0.000 1.107 189 S HN 0.976 nan 8.310 nan 0.000 0.503 190 G N 2.803 111.624 108.800 0.035 0.000 2.450 190 G HA2 0.224 4.184 3.960 0.000 0.000 0.220 190 G HA3 0.224 4.184 3.960 0.000 0.000 0.220 190 G C 0.626 175.526 174.900 0.000 0.000 1.130 190 G CA 0.412 45.519 45.100 0.012 0.000 0.760 190 G HN 0.921 nan 8.290 nan 0.000 0.557 191 G N -1.449 107.354 108.800 0.004 0.000 2.667 191 G HA2 0.481 4.441 3.960 0.000 0.000 0.310 191 G HA3 0.481 4.441 3.960 0.000 0.000 0.310 191 G C -0.912 173.982 174.900 -0.010 0.000 1.259 191 G CA -0.348 44.750 45.100 -0.004 0.000 1.019 191 G HN -0.052 nan 8.290 nan 0.000 0.496 192 D N -0.767 119.622 120.400 -0.018 0.000 2.571 192 D HA 0.279 4.919 4.640 0.000 0.000 0.239 192 D C 1.361 177.645 176.300 -0.027 0.000 1.267 192 D CA -0.113 53.870 54.000 -0.030 0.000 0.823 192 D CB 1.046 41.823 40.800 -0.039 0.000 1.056 192 D HN 0.171 nan 8.370 nan 0.000 0.494 193 S N -0.822 114.867 115.700 -0.018 0.000 2.371 193 S HA 0.274 4.744 4.470 0.000 0.000 0.159 193 S C 0.784 175.364 174.600 -0.034 0.000 1.281 193 S CA -0.012 58.173 58.200 -0.024 0.000 2.161 193 S CB 0.625 63.819 63.200 -0.010 0.000 0.406 193 S HN -0.034 nan 8.310 nan 0.000 0.374 194 V N 0.664 120.566 119.914 -0.020 0.000 3.829 194 V HA 0.658 4.778 4.120 0.000 0.000 0.578 194 V C -0.828 175.315 176.094 0.081 0.000 1.802 194 V CA 0.365 62.641 62.300 -0.039 0.000 2.505 194 V CB -0.057 31.666 31.823 -0.168 0.000 1.157 194 V HN 0.790 nan 8.190 nan 0.000 0.649 195 A N -0.507 122.365 122.820 0.087 0.000 2.602 195 A HA 0.773 5.093 4.320 0.000 0.000 0.301 195 A C -0.009 177.615 177.584 0.065 0.000 0.972 195 A CA 0.384 52.477 52.037 0.093 0.000 0.704 195 A CB 0.622 19.672 19.000 0.083 0.000 1.264 195 A HN 1.100 nan 8.150 nan 0.000 0.410 196 G N -0.537 108.302 108.800 0.065 0.000 3.420 196 G HA2 0.553 4.514 3.960 0.000 0.000 0.142 196 G HA3 0.553 4.514 3.960 0.000 0.000 0.142 196 G C -0.106 174.823 174.900 0.048 0.000 1.209 196 G CA 0.495 45.629 45.100 0.057 0.000 1.454 196 G HN 1.700 nan 8.290 nan 0.000 0.728 197 V N 2.854 122.796 119.914 0.047 0.000 2.720 197 V HA 0.329 4.449 4.120 0.000 0.000 0.307 197 V C 0.328 176.438 176.094 0.027 0.000 1.071 197 V CA 1.219 63.542 62.300 0.038 0.000 1.199 197 V CB -0.207 31.595 31.823 -0.035 0.000 0.900 197 V HN 0.978 nan 8.190 nan 0.000 0.494 198 N N 2.821 121.546 118.700 0.041 0.000 3.241 198 N HA 0.552 5.292 4.740 0.000 0.000 0.261 198 N C -1.460 174.085 175.510 0.059 0.000 1.521 198 N CA -1.193 51.883 53.050 0.043 0.000 0.881 198 N CB 1.637 40.149 38.487 0.040 0.000 1.487 198 N HN 0.371 nan 8.380 nan 0.000 0.539 199 I N 1.663 122.270 120.570 0.061 0.000 2.337 199 I HA 0.290 4.460 4.170 0.000 0.000 0.285 199 I C 0.003 176.146 176.117 0.044 0.000 1.041 199 I CA -0.735 60.606 61.300 0.069 0.000 1.199 199 I CB 1.000 39.047 38.000 0.078 0.000 1.370 199 I HN 0.414 nan 8.210 nan 0.000 0.470 200 V N 4.514 124.453 119.914 0.043 0.000 6.585 200 V HA 0.357 4.477 4.120 0.000 0.000 0.233 200 V C 0.484 176.583 176.094 0.009 0.000 1.619 200 V CA 0.057 62.370 62.300 0.022 0.000 0.693 200 V CB 1.656 33.492 31.823 0.023 0.000 1.526 200 V HN 0.782 nan 8.190 nan 0.000 0.354 201 S N -2.354 113.343 115.700 -0.005 0.000 2.541 201 S HA 0.216 4.686 4.470 0.000 0.000 0.271 201 S C 0.075 174.654 174.600 -0.035 0.000 1.133 201 S CA -0.326 57.861 58.200 -0.022 0.000 0.876 201 S CB 1.333 64.520 63.200 -0.022 0.000 1.105 201 S HN 0.577 nan 8.310 nan 0.000 0.470 202 c N 2.413 120.979 118.600 -0.058 0.000 2.533 202 c HA 0.116 4.686 4.570 0.000 0.000 0.272 202 c C 2.734 176.784 174.090 -0.068 0.000 1.371 202 c CA 0.616 56.901 56.329 -0.074 0.000 1.758 202 c CB -1.631 40.803 42.510 -0.127 0.000 1.972 202 c HN 0.938 nan 8.230 nan 0.000 0.522 203 S N 2.256 117.922 115.700 -0.057 0.000 2.390 203 S HA -0.241 4.229 4.470 0.000 0.000 0.234 203 S C 2.143 176.715 174.600 -0.046 0.000 1.063 203 S CA 2.010 60.180 58.200 -0.049 0.000 1.108 203 S CB -1.278 61.899 63.200 -0.038 0.000 0.975 203 S HN 0.719 nan 8.310 nan 0.000 0.442 204 G N 1.756 110.532 108.800 -0.041 0.000 2.631 204 G HA2 0.004 3.964 3.960 0.000 0.000 0.219 204 G HA3 0.004 3.964 3.960 0.000 0.000 0.219 204 G C 0.903 175.773 174.900 -0.050 0.000 1.214 204 G CA 1.607 46.683 45.100 -0.039 0.000 0.785 204 G HN 1.676 nan 8.290 nan 0.000 0.596 205 A N -1.708 121.076 122.820 -0.060 0.000 2.914 205 A HA 0.183 4.503 4.320 0.000 0.000 0.280 205 A C 1.003 178.542 177.584 -0.074 0.000 1.447 205 A CA 0.995 52.987 52.037 -0.076 0.000 0.759 205 A CB -1.874 17.076 19.000 -0.084 0.000 1.034 205 A HN 2.090 nan 8.150 nan 0.000 0.529 206 A N -0.022 122.758 122.820 -0.067 0.000 2.409 206 A HA 0.584 4.904 4.320 0.000 0.000 0.246 206 A C 1.805 179.333 177.584 -0.094 0.000 1.099 206 A CA 0.942 52.938 52.037 -0.069 0.000 0.789 206 A CB -0.259 18.704 19.000 -0.062 0.000 1.053 206 A HN 1.658 nan 8.150 nan 0.000 0.503 207 S N 0.467 116.118 115.700 -0.081 0.000 2.412 207 S HA -0.234 4.236 4.470 0.000 0.000 0.246 207 S C 1.823 176.286 174.600 -0.227 0.000 1.073 207 S CA 2.303 60.443 58.200 -0.101 0.000 1.186 207 S CB -0.808 62.355 63.200 -0.061 0.000 1.084 207 S HN 1.288 nan 8.310 nan 0.000 0.434 208 G N 0.011 108.683 108.800 -0.213 0.000 3.028 208 G HA2 -0.032 3.928 3.960 0.000 0.000 0.205 208 G HA3 -0.032 3.928 3.960 0.000 0.000 0.205 208 G C 0.806 175.521 174.900 -0.308 0.000 1.182 208 G CA 0.055 44.976 45.100 -0.297 0.000 0.860 208 G HN 0.624 nan 8.290 nan 0.000 0.507 209 Q N -1.033 118.592 119.800 -0.291 0.000 2.189 209 Q HA 0.199 4.539 4.340 0.000 0.000 0.223 209 Q C 0.700 176.515 176.000 -0.308 0.000 0.828 209 Q CA -0.255 55.466 55.803 -0.137 0.000 0.967 209 Q CB 1.183 29.890 28.738 -0.052 0.000 1.139 209 Q HN 0.213 nan 8.270 nan 0.000 0.497 210 R N 0.529 120.674 120.500 -0.592 0.000 2.320 210 R HA 0.276 4.616 4.340 0.000 0.000 0.319 210 R C -1.820 174.132 176.300 -0.580 0.000 0.969 210 R CA -0.304 55.562 56.100 -0.390 0.000 0.857 210 R CB 0.645 30.828 30.300 -0.195 0.000 1.160 210 R HN -0.023 nan 8.270 nan 0.000 0.491 211 W N 3.866 125.117 121.300 -0.082 0.000 2.606 211 W HA 0.388 5.048 4.660 0.000 0.000 0.332 211 W C -0.171 176.275 176.519 -0.122 0.000 1.052 211 W CA -0.941 56.310 57.345 -0.157 0.000 1.223 211 W CB 1.716 30.998 29.460 -0.297 0.000 1.383 211 W HN 0.148 nan 8.180 nan 0.000 0.524 212 V N 0.473 120.458 119.914 0.117 0.000 2.398 212 V HA 0.490 4.610 4.120 0.000 0.000 0.286 212 V C -0.733 175.377 176.094 0.026 0.000 1.026 212 V CA -1.291 61.072 62.300 0.104 0.000 0.868 212 V CB 0.457 32.339 31.823 0.098 0.000 0.982 212 V HN 0.397 nan 8.190 nan 0.000 0.443 213 F N 4.135 124.160 119.950 0.125 0.000 2.462 213 F HA 0.402 4.929 4.527 0.000 0.000 0.360 213 F C 1.572 177.436 175.800 0.107 0.000 1.134 213 F CA 0.115 58.180 58.000 0.109 0.000 1.148 213 F CB 0.637 39.703 39.000 0.111 0.000 1.147 213 F HN 0.811 nan 8.300 nan 0.000 0.550 214 T N -0.900 113.789 114.554 0.226 0.000 2.828 214 T HA 0.078 4.428 4.350 0.000 0.000 0.290 214 T C 1.148 175.950 174.700 0.171 0.000 1.019 214 T CA -0.666 61.536 62.100 0.170 0.000 1.031 214 T CB 0.825 69.768 68.868 0.124 0.000 1.001 214 T HN 0.573 nan 8.240 nan 0.000 0.531 215 N N 0.098 118.872 118.700 0.122 0.000 2.453 215 N HA -0.099 4.641 4.740 0.000 0.000 0.183 215 N C 1.166 176.730 175.510 0.090 0.000 1.041 215 N CA 0.680 53.789 53.050 0.098 0.000 0.900 215 N CB -0.199 38.329 38.487 0.069 0.000 0.961 215 N HN 0.701 nan 8.380 nan 0.000 0.443 216 E N -0.775 119.479 120.200 0.090 0.000 2.511 216 E HA 0.205 4.555 4.350 0.000 0.000 0.196 216 E C 1.206 177.868 176.600 0.104 0.000 1.066 216 E CA 0.567 57.016 56.400 0.081 0.000 0.871 216 E CB -0.291 29.450 29.700 0.068 0.000 0.863 216 E HN 0.373 nan 8.360 nan 0.000 0.520 217 G N -0.325 108.565 108.800 0.150 0.000 2.176 217 G HA2 -0.274 3.686 3.960 0.000 0.000 0.253 217 G HA3 -0.274 3.686 3.960 0.000 0.000 0.253 217 G C 0.424 175.468 174.900 0.240 0.000 0.979 217 G CA -0.045 45.171 45.100 0.193 0.000 0.641 217 G HN 0.582 nan 8.290 nan 0.000 0.530 218 A N -0.005 122.936 122.820 0.201 0.000 2.316 218 A HA 0.760 5.080 4.320 0.000 0.000 0.284 218 A C 0.387 178.071 177.584 0.167 0.000 1.115 218 A CA -0.297 51.864 52.037 0.207 0.000 0.812 218 A CB 0.443 19.525 19.000 0.137 0.000 1.064 218 A HN 0.776 nan 8.150 nan 0.000 0.489 219 I N 2.875 123.498 120.570 0.089 0.000 2.306 219 I HA 0.238 4.408 4.170 0.000 0.000 0.288 219 I C -0.865 175.232 176.117 -0.034 0.000 1.036 219 I CA 0.052 61.219 61.300 -0.220 0.000 1.221 219 I CB 0.445 38.009 38.000 -0.726 0.000 1.385 219 I HN 0.424 nan 8.210 nan 0.000 0.472 220 L N 5.203 126.469 121.223 0.070 0.000 2.307 220 L HA 0.388 4.728 4.340 0.000 0.000 0.284 220 L C 0.285 177.278 176.870 0.204 0.000 1.023 220 L CA -0.780 54.152 54.840 0.154 0.000 0.810 220 L CB 1.281 43.378 42.059 0.063 0.000 1.231 220 L HN 0.513 nan 8.230 nan 0.000 0.423 221 N N 1.661 120.447 118.700 0.144 0.000 2.359 221 N HA -0.103 4.637 4.740 0.000 0.000 0.261 221 N C 0.798 176.131 175.510 -0.296 0.000 1.267 221 N CA -0.111 52.682 53.050 -0.429 0.000 0.864 221 N CB 0.705 38.889 38.487 -0.505 0.000 1.063 221 N HN 0.609 nan 8.380 nan 0.000 0.474 222 L N 4.487 125.509 121.223 -0.335 0.000 2.013 222 L HA -0.173 4.167 4.340 0.000 0.000 0.212 222 L C 2.056 178.683 176.870 -0.406 0.000 1.073 222 L CA 1.936 56.623 54.840 -0.255 0.000 0.753 222 L CB -0.638 41.328 42.059 -0.156 0.000 0.890 222 L HN 0.795 nan 8.230 nan 0.000 0.432 223 K N -0.760 119.363 120.400 -0.461 0.000 2.078 223 K HA -0.081 4.239 4.320 0.000 0.000 0.203 223 K C 1.832 178.223 176.600 -0.348 0.000 1.043 223 K CA 1.114 57.028 56.287 -0.621 0.000 0.960 223 K CB -0.255 32.090 32.500 -0.260 0.000 0.761 223 K HN 0.685 nan 8.250 nan 0.000 0.448 224 N N -1.153 117.407 118.700 -0.234 0.000 2.416 224 N HA -0.016 4.724 4.740 0.000 0.000 0.177 224 N C 1.067 176.505 175.510 -0.121 0.000 1.036 224 N CA 0.933 53.894 53.050 -0.148 0.000 0.901 224 N CB 0.622 39.041 38.487 -0.113 0.000 0.976 224 N HN 0.374 nan 8.380 nan 0.000 0.444 225 G N 0.428 109.153 108.800 -0.125 0.000 2.213 225 G HA2 -0.219 3.741 3.960 0.000 0.000 0.236 225 G HA3 -0.219 3.741 3.960 0.000 0.000 0.236 225 G C 0.031 174.915 174.900 -0.026 0.000 0.991 225 G CA 0.180 45.231 45.100 -0.081 0.000 0.629 225 G HN 0.184 nan 8.290 nan 0.000 0.517 226 L N 1.073 122.288 121.223 -0.014 0.000 2.425 226 L HA 0.717 5.057 4.340 0.000 0.000 0.225 226 L C 1.016 177.944 176.870 0.096 0.000 1.222 226 L CA 0.971 55.832 54.840 0.035 0.000 0.832 226 L CB 0.407 42.480 42.059 0.023 0.000 1.238 226 L HN 0.971 nan 8.230 nan 0.000 0.533 227 A N 0.304 123.206 122.820 0.137 0.000 2.422 227 A HA 0.617 4.937 4.320 0.000 0.000 0.302 227 A C -0.664 177.004 177.584 0.140 0.000 1.041 227 A CA -0.732 51.394 52.037 0.149 0.000 0.708 227 A CB 0.898 19.985 19.000 0.145 0.000 1.257 227 A HN 0.558 nan 8.150 nan 0.000 0.414 228 M N 2.123 121.742 119.600 0.032 0.000 2.251 228 M HA 0.097 4.577 4.480 0.000 0.000 0.343 228 M C -0.511 175.919 176.300 0.216 0.000 1.245 228 M CA 0.892 56.151 55.300 -0.068 0.000 1.061 228 M CB 0.038 32.284 32.600 -0.589 0.000 1.723 228 M HN 0.707 nan 8.290 nan 0.000 0.449 229 D N 3.253 123.761 120.400 0.180 0.000 2.476 229 D HA 0.313 4.953 4.640 0.000 0.000 0.251 229 D C -1.212 175.108 176.300 0.034 0.000 1.291 229 D CA -0.382 53.688 54.000 0.117 0.000 0.939 229 D CB 1.814 42.627 40.800 0.022 0.000 1.221 229 D HN 0.310 nan 8.370 nan 0.000 0.567 230 V N 2.318 122.209 119.914 -0.038 0.000 2.540 230 V HA 0.239 4.359 4.120 0.000 0.000 0.297 230 V C 1.140 177.069 176.094 -0.274 0.000 1.024 230 V CA -0.244 61.974 62.300 -0.136 0.000 1.105 230 V CB 0.820 32.483 31.823 -0.267 0.000 0.938 230 V HN 0.658 nan 8.190 nan 0.000 0.482 231 A N 4.707 127.433 122.820 -0.156 0.000 3.157 231 A HA 0.403 4.724 4.320 0.000 0.000 0.276 231 A C 0.484 177.985 177.584 -0.138 0.000 1.524 231 A CA -0.662 51.273 52.037 -0.169 0.000 1.236 231 A CB -0.986 17.959 19.000 -0.093 0.000 1.173 231 A HN 0.862 nan 8.150 nan 0.000 0.595 232 N N 1.934 120.547 118.700 -0.145 0.000 2.307 232 N HA 0.144 4.884 4.740 0.000 0.000 0.230 232 N C -1.393 174.155 175.510 0.063 0.000 1.297 232 N CA -1.323 51.692 53.050 -0.059 0.000 0.884 232 N CB 0.124 38.666 38.487 0.092 0.000 1.115 232 N HN 0.238 nan 8.380 nan 0.000 0.436 233 P HA -0.098 nan 4.420 nan 0.000 0.223 233 P C 1.205 178.546 177.300 0.069 0.000 1.144 233 P CA 0.908 64.078 63.100 0.116 0.000 0.783 233 P CB -0.145 31.642 31.700 0.146 0.000 0.771 234 G N 1.254 110.086 108.800 0.054 0.000 2.808 234 G HA2 -0.332 3.628 3.960 0.000 0.000 0.225 234 G HA3 -0.332 3.628 3.960 0.000 0.000 0.225 234 G C 1.720 176.640 174.900 0.033 0.000 1.210 234 G CA 1.370 46.493 45.100 0.037 0.000 0.777 234 G HN 0.426 nan 8.290 nan 0.000 0.640 235 G N 0.044 108.860 108.800 0.028 0.000 2.813 235 G HA2 0.384 4.344 3.960 0.000 0.000 0.209 235 G HA3 0.384 4.344 3.960 0.000 0.000 0.209 235 G C 1.191 176.111 174.900 0.034 0.000 1.150 235 G CA 0.585 45.701 45.100 0.026 0.000 0.785 235 G HN 1.573 nan 8.290 nan 0.000 0.535 236 G N 0.312 109.137 108.800 0.042 0.000 2.247 236 G HA2 -0.274 3.686 3.960 0.000 0.000 0.265 236 G HA3 -0.274 3.686 3.960 0.000 0.000 0.265 236 G C 0.043 174.973 174.900 0.050 0.000 0.861 236 G CA 0.143 45.277 45.100 0.056 0.000 1.289 236 G HN 0.623 nan 8.290 nan 0.000 0.403 237 R N 0.209 120.733 120.500 0.040 0.000 2.439 237 R HA 0.460 4.800 4.340 0.000 0.000 0.310 237 R C 0.506 176.828 176.300 0.036 0.000 0.955 237 R CA -0.955 55.165 56.100 0.034 0.000 0.853 237 R CB 1.397 31.713 30.300 0.026 0.000 1.171 237 R HN 0.368 nan 8.270 nan 0.000 0.449 238 I N 5.917 126.506 120.570 0.031 0.000 2.421 238 I HA 0.135 4.305 4.170 0.000 0.000 0.291 238 I C 0.582 176.705 176.117 0.010 0.000 1.089 238 I CA -0.158 61.155 61.300 0.022 0.000 1.354 238 I CB 0.068 38.032 38.000 -0.060 0.000 1.413 238 I HN 0.516 nan 8.210 nan 0.000 0.513 239 I N 4.711 125.303 120.570 0.036 0.000 3.501 239 I HA 0.667 4.837 4.170 0.000 0.000 0.297 239 I C -0.586 175.591 176.117 0.101 0.000 1.199 239 I CA -0.768 60.572 61.300 0.067 0.000 0.987 239 I CB 1.394 39.444 38.000 0.083 0.000 1.365 239 I HN 0.380 nan 8.210 nan 0.000 0.574 240 I N 1.551 122.209 120.570 0.147 0.000 2.466 240 I HA 0.527 4.698 4.170 0.000 0.000 0.289 240 I C -1.640 174.599 176.117 0.204 0.000 1.026 240 I CA -0.328 61.069 61.300 0.162 0.000 1.078 240 I CB 1.449 39.536 38.000 0.146 0.000 1.249 240 I HN 0.616 nan 8.210 nan 0.000 0.429 241 Y N 7.620 127.941 120.300 0.035 0.000 2.581 241 Y HA 0.519 5.069 4.550 0.000 0.000 0.337 241 Y C -2.558 173.354 175.900 0.019 0.000 1.108 241 Y CA -1.965 56.146 58.100 0.019 0.000 1.033 241 Y CB 2.249 40.714 38.460 0.008 0.000 1.318 241 Y HN 0.357 nan 8.280 nan 0.000 0.459 242 P HA 0.062 nan 4.420 nan 0.000 0.267 242 P C -1.200 176.189 177.300 0.148 0.000 1.201 242 P CA 0.191 63.287 63.100 -0.006 0.000 0.775 242 P CB 0.413 32.043 31.700 -0.116 0.000 0.854 243 A N 2.286 125.160 122.820 0.089 0.000 2.475 243 A HA 0.218 4.539 4.320 0.000 0.000 0.293 243 A C 1.476 179.110 177.584 0.084 0.000 1.252 243 A CA 0.281 52.371 52.037 0.090 0.000 0.920 243 A CB -1.014 18.022 19.000 0.060 0.000 1.125 243 A HN 0.636 nan 8.150 nan 0.000 0.528 244 T N -0.108 114.503 114.554 0.094 0.000 2.896 244 T HA 0.305 4.655 4.350 0.000 0.000 0.263 244 T C 1.645 176.369 174.700 0.040 0.000 1.050 244 T CA 1.106 63.246 62.100 0.067 0.000 1.140 244 T CB -0.201 68.693 68.868 0.043 0.000 0.877 244 T HN 2.028 nan 8.240 nan 0.000 0.457 245 G N 1.656 110.479 108.800 0.038 0.000 2.195 245 G HA2 -0.245 3.716 3.960 0.000 0.000 0.246 245 G HA3 -0.245 3.716 3.960 0.000 0.000 0.246 245 G C 0.138 175.046 174.900 0.013 0.000 0.984 245 G CA 0.190 45.307 45.100 0.029 0.000 0.633 245 G HN 0.700 nan 8.290 nan 0.000 0.525 246 K N 0.727 121.125 120.400 -0.002 0.000 2.149 246 K HA 0.393 4.713 4.320 0.000 0.000 0.245 246 K C -1.506 175.073 176.600 -0.036 0.000 1.024 246 K CA -1.143 55.133 56.287 -0.019 0.000 0.899 246 K CB 0.732 33.211 32.500 -0.035 0.000 1.038 246 K HN -0.054 nan 8.250 nan 0.000 0.496 247 P HA -0.133 nan 4.420 nan 0.000 0.223 247 P C 0.307 177.596 177.300 -0.018 0.000 1.151 247 P CA 1.098 64.226 63.100 0.046 0.000 0.787 247 P CB 0.003 31.809 31.700 0.177 0.000 0.788 248 N N -0.649 117.905 118.700 -0.243 0.000 2.461 248 N HA -0.076 4.664 4.740 0.000 0.000 0.188 248 N C 0.795 176.076 175.510 -0.381 0.000 1.134 248 N CA 0.524 53.200 53.050 -0.625 0.000 0.878 248 N CB -0.526 37.407 38.487 -0.923 0.000 0.972 248 N HN 0.225 nan 8.380 nan 0.000 0.456 249 Q N -0.164 119.503 119.800 -0.221 0.000 2.141 249 Q HA 0.336 4.676 4.340 0.000 0.000 0.248 249 Q C -0.827 175.116 176.000 -0.094 0.000 0.834 249 Q CA -0.171 55.603 55.803 -0.049 0.000 1.096 249 Q CB 0.592 29.347 28.738 0.029 0.000 1.189 249 Q HN 0.252 nan 8.270 nan 0.000 0.471 250 M N 0.514 119.870 119.600 -0.408 0.000 2.259 250 M HA 0.452 4.932 4.480 0.000 0.000 0.304 250 M C -2.026 173.971 176.300 -0.504 0.000 1.019 250 M CA -0.301 54.840 55.300 -0.265 0.000 0.922 250 M CB 1.600 34.135 32.600 -0.108 0.000 1.600 250 M HN 0.040 nan 8.290 nan 0.000 0.433 251 W N 4.194 125.553 121.300 0.097 0.000 2.967 251 W HA 0.785 5.445 4.660 0.000 0.000 0.342 251 W C -1.653 174.963 176.519 0.162 0.000 1.162 251 W CA -0.703 56.714 57.345 0.120 0.000 1.085 251 W CB 1.503 31.022 29.460 0.098 0.000 1.460 251 W HN 0.498 nan 8.180 nan 0.000 0.584 252 L N 3.563 125.036 121.223 0.415 0.000 2.562 252 L HA 0.532 4.872 4.340 0.000 0.000 0.266 252 L C -2.726 174.333 176.870 0.315 0.000 0.949 252 L CA -1.899 53.140 54.840 0.332 0.000 0.879 252 L CB 1.957 44.167 42.059 0.252 0.000 1.278 252 L HN 0.012 nan 8.230 nan 0.000 0.404 253 P HA 0.264 nan 4.420 nan 0.000 0.281 253 P C -1.188 176.223 177.300 0.185 0.000 1.252 253 P CA -0.088 63.032 63.100 0.033 0.000 0.778 253 P CB 1.605 33.118 31.700 -0.311 0.000 0.895 254 V N 4.932 124.948 119.914 0.169 0.000 2.656 254 V HA 0.327 4.447 4.120 0.000 0.000 0.307 254 V C 0.418 176.588 176.094 0.126 0.000 1.051 254 V CA -0.555 61.940 62.300 0.325 0.000 0.893 254 V CB 1.262 33.325 31.823 0.400 0.000 0.999 254 V HN 0.351 nan 8.190 nan 0.000 0.426 255 F N 0.000 119.987 119.950 0.061 0.000 2.286 255 F HA 0.000 4.527 4.527 0.000 0.000 0.279 255 F CA 0.000 58.023 58.000 0.038 0.000 1.383 255 F CB 0.000 39.011 39.000 0.018 0.000 1.145 255 F HN 0.000 nan 8.300 nan 0.000 0.574