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 1t32_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGRESRPH SRPYMAYLQI PAGQSRcGGF LVREDFVLTA AHcWGSXNIN DATA SEQUENCE VTLGAHNIQR RENTQQHITA RRAIRHPQYN QRTIQNDIML LQLSRRVRRN DATA SEQUENCE RNVNPVALPR AQEGLRPGTL cTVAGWGRVS MRRXXGTDTL REVQLRVQRD DATA SEQUENCE RQcLRIFGSY DPRRQIcVDR REKAAFKGDS GGPLLcNNVX XXXAHGIVSY DATA SEQUENCE GKSSGVXXPP EVFTRVSSFL PWIRTTMRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.169 176.117 0.087 0.000 1.063 16 I CA 0.000 61.366 61.300 0.111 0.000 1.566 16 I CB 0.000 38.029 38.000 0.048 0.000 1.214 17 I N 4.462 125.066 120.570 0.056 0.000 2.353 17 I HA 0.508 4.679 4.170 0.000 0.000 0.293 17 I C 1.274 177.384 176.117 -0.011 0.000 0.992 17 I CA 0.086 61.379 61.300 -0.012 0.000 1.268 17 I CB 1.657 39.582 38.000 -0.124 0.000 1.387 17 I HN 0.910 nan 8.210 nan 0.000 0.478 18 G N 4.093 112.885 108.800 -0.013 0.000 2.160 18 G HA2 -0.184 3.776 3.960 0.000 0.000 0.251 18 G HA3 -0.184 3.776 3.960 0.000 0.000 0.251 18 G C 0.346 175.244 174.900 -0.003 0.000 1.008 18 G CA 0.153 45.246 45.100 -0.011 0.000 0.724 18 G HN 0.975 nan 8.290 nan 0.000 0.514 19 G N -0.684 108.117 108.800 0.002 0.000 2.702 19 G HA2 0.844 4.805 3.960 0.000 0.000 0.254 19 G HA3 0.844 4.805 3.960 0.000 0.000 0.254 19 G C 0.081 174.979 174.900 -0.004 0.000 1.380 19 G CA -0.338 44.762 45.100 -0.001 0.000 1.042 19 G HN 1.012 nan 8.290 nan 0.000 0.557 20 R N -0.662 119.832 120.500 -0.010 0.000 2.854 20 R HA 0.562 4.902 4.340 0.000 0.000 0.271 20 R C -0.805 175.487 176.300 -0.015 0.000 0.994 20 R CA -0.757 55.338 56.100 -0.009 0.000 0.945 20 R CB 1.976 32.271 30.300 -0.009 0.000 1.194 20 R HN 0.481 nan 8.270 nan 0.000 0.476 21 E N 1.399 121.597 120.200 -0.003 0.000 2.384 21 E HA 0.089 4.439 4.350 0.000 0.000 0.266 21 E C -0.686 175.922 176.600 0.013 0.000 1.012 21 E CA -0.148 56.257 56.400 0.009 0.000 0.901 21 E CB 0.936 30.663 29.700 0.044 0.000 0.967 21 E HN 0.545 nan 8.360 nan 0.000 0.435 22 S N 3.096 118.806 115.700 0.016 0.000 2.592 22 S HA 0.103 4.573 4.470 0.000 0.000 0.271 22 S C 0.196 174.781 174.600 -0.025 0.000 1.326 22 S CA -0.514 57.678 58.200 -0.013 0.000 1.024 22 S CB 0.899 64.063 63.200 -0.060 0.000 0.921 22 S HN 0.507 nan 8.310 nan 0.000 0.527 23 R N 2.115 122.570 120.500 -0.076 0.000 2.489 23 R HA 0.109 4.450 4.340 0.000 0.000 0.287 23 R C -2.686 173.470 176.300 -0.240 0.000 1.053 23 R CA -1.323 54.699 56.100 -0.130 0.000 1.036 23 R CB -0.176 30.076 30.300 -0.081 0.000 0.966 23 R HN 0.262 nan 8.270 nan 0.000 0.432 24 P HA -0.099 nan 4.420 nan 0.000 0.260 24 P C -0.951 176.137 177.300 -0.354 0.000 1.172 24 P CA 0.737 63.395 63.100 -0.736 0.000 0.760 24 P CB 0.275 31.530 31.700 -0.742 0.000 0.773 25 H N 0.326 119.339 119.070 -0.095 0.000 2.958 25 H HA -0.147 4.409 4.556 0.000 0.000 0.274 25 H C 1.051 176.331 175.328 -0.080 0.000 1.184 25 H CA 1.228 57.242 56.048 -0.057 0.000 1.143 25 H CB -2.042 27.694 29.762 -0.043 0.000 1.297 25 H HN 0.547 nan 8.280 nan 0.000 0.356 26 S N -0.150 115.518 115.700 -0.053 0.000 2.527 26 S HA 0.090 4.560 4.470 0.000 0.000 0.222 26 S C 1.034 175.572 174.600 -0.105 0.000 0.985 26 S CA 0.115 58.285 58.200 -0.051 0.000 0.921 26 S CB 0.394 63.562 63.200 -0.053 0.000 0.772 26 S HN 0.421 nan 8.310 nan 0.000 0.529 27 R N 1.630 121.992 120.500 -0.229 0.000 2.629 27 R HA 0.278 4.618 4.340 0.000 0.000 0.277 27 R C -2.390 173.488 176.300 -0.703 0.000 1.637 27 R CA -1.543 54.181 56.100 -0.628 0.000 1.663 27 R CB 0.983 30.943 30.300 -0.566 0.000 1.228 27 R HN 0.239 nan 8.270 nan 0.000 0.632 28 P HA -0.186 nan 4.420 nan 0.000 0.229 28 P C 0.300 177.566 177.300 -0.057 0.000 1.150 28 P CA 1.160 64.188 63.100 -0.120 0.000 0.765 28 P CB 0.094 31.798 31.700 0.006 0.000 0.783 29 Y N -3.440 116.949 120.300 0.149 0.000 2.500 29 Y HA 0.317 4.868 4.550 0.000 0.000 0.270 29 Y C 1.253 177.300 175.900 0.245 0.000 1.134 29 Y CA -0.930 57.282 58.100 0.186 0.000 1.293 29 Y CB -1.136 37.440 38.460 0.193 0.000 1.063 29 Y HN -0.258 nan 8.280 nan 0.000 0.534 30 M N 2.121 121.779 119.600 0.097 0.000 2.252 30 M HA 0.332 4.812 4.480 0.000 0.000 0.348 30 M C 0.005 176.563 176.300 0.430 0.000 1.334 30 M CA -0.253 55.236 55.300 0.315 0.000 1.071 30 M CB 0.166 32.856 32.600 0.149 0.000 1.763 30 M HN 0.405 nan 8.290 nan 0.000 0.452 31 A N 4.653 127.764 122.820 0.484 0.000 2.355 31 A HA 0.614 4.934 4.320 0.000 0.000 0.317 31 A C -1.636 176.174 177.584 0.377 0.000 1.094 31 A CA -0.615 51.629 52.037 0.345 0.000 0.764 31 A CB 1.153 20.285 19.000 0.221 0.000 1.230 31 A HN 0.712 nan 8.150 nan 0.000 0.448 32 Y N 2.821 123.093 120.300 -0.046 0.000 2.331 32 Y HA 0.654 5.205 4.550 0.000 0.000 0.338 32 Y C -1.019 174.806 175.900 -0.125 0.000 0.992 32 Y CA -0.935 57.015 58.100 -0.250 0.000 1.121 32 Y CB 0.993 38.968 38.460 -0.809 0.000 1.184 32 Y HN 0.573 nan 8.280 nan 0.000 0.469 33 L N 6.387 127.262 121.223 -0.580 0.000 2.329 33 L HA 0.520 4.860 4.340 0.000 0.000 0.279 33 L C -0.779 175.710 176.870 -0.634 0.000 1.014 33 L CA -0.807 53.758 54.840 -0.459 0.000 0.814 33 L CB 1.859 43.771 42.059 -0.245 0.000 1.257 33 L HN 0.548 nan 8.230 nan 0.000 0.424 34 Q N 3.594 123.151 119.800 -0.405 0.000 2.339 34 Q HA 0.371 4.712 4.340 0.000 0.000 0.268 34 Q C -0.624 175.251 176.000 -0.207 0.000 1.027 34 Q CA -0.540 55.085 55.803 -0.298 0.000 0.759 34 Q CB 2.309 30.935 28.738 -0.187 0.000 1.244 34 Q HN 0.521 nan 8.270 nan 0.000 0.464 35 I N 3.980 124.435 120.570 -0.192 0.000 3.595 35 I HA 0.149 4.320 4.170 0.000 0.000 0.336 35 I C -2.338 173.685 176.117 -0.157 0.000 1.402 35 I CA -1.467 59.721 61.300 -0.186 0.000 1.223 35 I CB -0.646 37.245 38.000 -0.182 0.000 1.455 35 I HN 0.462 nan 8.210 nan 0.000 0.456 36 P HA -0.228 nan 4.420 nan 0.000 0.198 36 P C -0.269 177.008 177.300 -0.039 0.000 0.991 36 P CA 0.452 63.527 63.100 -0.042 0.000 0.813 36 P CB -0.176 31.501 31.700 -0.038 0.000 0.744 37 A N 4.195 126.995 122.820 -0.032 0.000 2.553 37 A HA 0.394 4.714 4.320 0.000 0.000 0.258 37 A C 1.671 179.246 177.584 -0.014 0.000 1.069 37 A CA 1.158 53.181 52.037 -0.023 0.000 0.767 37 A CB -1.001 17.987 19.000 -0.019 0.000 0.997 37 A HN 1.414 nan 8.150 nan 0.000 0.512 38 G N 1.394 110.188 108.800 -0.010 0.000 2.132 38 G HA2 -0.218 3.742 3.960 0.000 0.000 0.228 38 G HA3 -0.218 3.742 3.960 0.000 0.000 0.228 38 G C 0.760 175.652 174.900 -0.013 0.000 1.000 38 G CA 0.486 45.585 45.100 -0.002 0.000 0.693 38 G HN 0.806 nan 8.290 nan 0.000 0.515 39 Q N -0.078 119.705 119.800 -0.029 0.000 2.302 39 Q HA 0.313 4.653 4.340 0.000 0.000 0.202 39 Q C 0.722 176.700 176.000 -0.037 0.000 0.936 39 Q CA 1.592 57.375 55.803 -0.033 0.000 0.886 39 Q CB 0.261 28.972 28.738 -0.046 0.000 0.986 39 Q HN 0.876 nan 8.270 nan 0.000 0.487 40 S N -0.657 115.012 115.700 -0.051 0.000 2.602 40 S HA 0.371 4.841 4.470 0.000 0.000 0.301 40 S C -1.762 172.782 174.600 -0.095 0.000 1.091 40 S CA -0.748 57.419 58.200 -0.055 0.000 0.895 40 S CB 0.985 64.151 63.200 -0.058 0.000 1.090 40 S HN 0.312 nan 8.310 nan 0.000 0.449 41 R N 3.231 123.686 120.500 -0.075 0.000 2.599 41 R HA 0.872 5.212 4.340 0.000 0.000 0.295 41 R C -1.360 174.883 176.300 -0.095 0.000 0.963 41 R CA -0.273 55.748 56.100 -0.132 0.000 0.883 41 R CB 1.224 31.519 30.300 -0.008 0.000 1.171 41 R HN 0.704 nan 8.270 nan 0.000 0.450 42 c N 1.719 120.215 118.600 -0.173 0.000 3.291 42 c HA 0.750 5.320 4.570 0.000 0.000 0.316 42 c C 0.310 174.401 174.090 0.002 0.000 1.391 42 c CA -0.480 55.813 56.329 -0.061 0.000 1.394 42 c CB 2.043 44.494 42.510 -0.099 0.000 1.744 42 c HN 1.018 nan 8.230 nan 0.000 0.461 43 G N -0.391 108.489 108.800 0.132 0.000 2.601 43 G HA2 0.838 4.798 3.960 0.000 0.000 0.317 43 G HA3 0.838 4.798 3.960 0.000 0.000 0.317 43 G C -0.401 174.636 174.900 0.227 0.000 1.246 43 G CA 0.127 45.394 45.100 0.279 0.000 1.012 43 G HN 1.433 nan 8.290 nan 0.000 0.494 44 G N -1.902 107.104 108.800 0.344 0.000 2.441 44 G HA2 0.654 4.614 3.960 0.000 0.000 0.294 44 G HA3 0.654 4.614 3.960 0.000 0.000 0.294 44 G C -1.661 173.555 174.900 0.527 0.000 1.393 44 G CA -0.441 44.851 45.100 0.321 0.000 0.796 44 G HN 1.371 nan 8.290 nan 0.000 0.494 45 F N -1.490 118.575 119.950 0.192 0.000 2.628 45 F HA 0.746 5.273 4.527 0.000 0.000 0.309 45 F C -1.015 174.899 175.800 0.191 0.000 1.108 45 F CA -1.602 56.543 58.000 0.241 0.000 0.971 45 F CB 1.449 40.602 39.000 0.255 0.000 1.279 45 F HN 0.493 nan 8.300 nan 0.000 0.441 46 L N 3.571 124.998 121.223 0.340 0.000 2.462 46 L HA 0.414 4.754 4.340 0.000 0.000 0.272 46 L C 0.732 177.724 176.870 0.204 0.000 1.166 46 L CA 0.153 55.120 54.840 0.211 0.000 0.880 46 L CB 1.290 43.478 42.059 0.216 0.000 1.142 46 L HN 0.791 nan 8.230 nan 0.000 0.473 47 V N 1.610 121.594 119.914 0.117 0.000 3.635 47 V HA 0.478 4.598 4.120 0.000 0.000 0.266 47 V C 0.735 176.887 176.094 0.097 0.000 1.316 47 V CA -0.185 62.174 62.300 0.099 0.000 1.060 47 V CB -0.282 31.552 31.823 0.018 0.000 0.820 47 V HN 0.811 nan 8.190 nan 0.000 0.447 48 R N -0.532 120.043 120.500 0.126 0.000 2.712 48 R HA 0.368 4.708 4.340 0.000 0.000 0.272 48 R C 0.084 176.451 176.300 0.112 0.000 1.032 48 R CA -0.454 55.719 56.100 0.122 0.000 0.874 48 R CB 1.660 32.052 30.300 0.153 0.000 1.256 48 R HN 0.017 nan 8.270 nan 0.000 0.468 49 E N 0.266 120.515 120.200 0.081 0.000 2.396 49 E HA -0.176 4.174 4.350 0.000 0.000 0.200 49 E C 0.286 176.893 176.600 0.011 0.000 1.023 49 E CA 1.617 58.045 56.400 0.047 0.000 0.857 49 E CB 0.079 29.799 29.700 0.033 0.000 0.775 49 E HN 0.469 nan 8.360 nan 0.000 0.525 50 D N -1.309 119.096 120.400 0.008 0.000 2.500 50 D HA 0.030 4.670 4.640 0.000 0.000 0.217 50 D C -0.349 175.737 176.300 -0.356 0.000 1.159 50 D CA -0.209 53.700 54.000 -0.151 0.000 0.828 50 D CB 0.024 40.717 40.800 -0.177 0.000 1.039 50 D HN 0.000 nan 8.370 nan 0.000 0.512 51 F N 0.340 120.270 119.950 -0.034 0.000 2.556 51 F HA 0.498 5.025 4.527 0.000 0.000 0.314 51 F C -0.477 175.287 175.800 -0.061 0.000 1.106 51 F CA -1.051 56.914 58.000 -0.057 0.000 0.911 51 F CB 2.622 41.572 39.000 -0.083 0.000 1.190 51 F HN -0.347 nan 8.300 nan 0.000 0.448 52 V N 4.440 124.431 119.914 0.127 0.000 2.540 52 V HA 0.454 4.574 4.120 0.000 0.000 0.302 52 V C -0.975 175.067 176.094 -0.086 0.000 1.035 52 V CA -0.772 61.532 62.300 0.007 0.000 0.873 52 V CB 2.013 33.840 31.823 0.005 0.000 0.992 52 V HN 0.520 nan 8.190 nan 0.000 0.428 53 L N 4.700 125.712 121.223 -0.351 0.000 2.325 53 L HA 0.865 5.205 4.340 0.000 0.000 0.279 53 L C 0.109 176.700 176.870 -0.464 0.000 1.054 53 L CA 1.117 55.669 54.840 -0.479 0.000 0.804 53 L CB 1.731 43.308 42.059 -0.804 0.000 1.200 53 L HN 0.891 nan 8.230 nan 0.000 0.436 54 T N 2.514 116.947 114.554 -0.201 0.000 2.637 54 T HA 0.775 5.125 4.350 0.000 0.000 0.303 54 T C -1.575 173.081 174.700 -0.074 0.000 1.288 54 T CA 0.007 62.059 62.100 -0.080 0.000 1.040 54 T CB 0.715 69.546 68.868 -0.061 0.000 1.644 54 T HN 0.851 nan 8.240 nan 0.000 0.480 55 A N 0.425 123.170 122.820 -0.124 0.000 2.306 55 A HA 0.762 5.082 4.320 0.000 0.000 0.314 55 A C 1.363 178.753 177.584 -0.322 0.000 1.164 55 A CA 0.236 52.141 52.037 -0.220 0.000 0.822 55 A CB 0.575 19.391 19.000 -0.307 0.000 1.130 55 A HN 1.236 nan 8.150 nan 0.000 0.496 56 A N 1.102 123.684 122.820 -0.398 0.000 2.015 56 A HA -0.120 4.201 4.320 0.000 0.000 0.219 56 A C 1.679 178.913 177.584 -0.584 0.000 1.163 56 A CA 1.611 53.294 52.037 -0.589 0.000 0.646 56 A CB -0.923 17.425 19.000 -1.085 0.000 0.806 56 A HN 1.066 nan 8.150 nan 0.000 0.448 57 H N -2.315 116.532 119.070 -0.373 0.000 2.563 57 H HA 0.006 4.562 4.556 0.000 0.000 0.272 57 H C 1.082 176.415 175.328 0.009 0.000 1.005 57 H CA 1.136 57.142 56.048 -0.071 0.000 1.171 57 H CB -0.500 29.300 29.762 0.063 0.000 1.351 57 H HN 0.401 nan 8.280 nan 0.000 0.602 58 c N 0.585 118.991 118.600 -0.324 0.000 2.697 58 c HA 0.077 4.647 4.570 0.000 0.000 0.267 58 c C 0.955 175.012 174.090 -0.055 0.000 1.278 58 c CA -1.042 55.172 56.329 -0.191 0.000 1.708 58 c CB -2.231 40.115 42.510 -0.273 0.000 1.860 58 c HN 0.656 nan 8.230 nan 0.000 0.589 59 W N 1.859 123.069 121.300 -0.150 0.000 2.293 59 W HA 0.426 5.087 4.660 0.000 0.000 0.342 59 W C 0.507 176.995 176.519 -0.051 0.000 1.274 59 W CA 1.705 58.993 57.345 -0.094 0.000 1.290 59 W CB 0.336 29.747 29.460 -0.081 0.000 1.176 59 W HN 0.318 nan 8.180 nan 0.000 0.570 60 G N 3.104 111.171 108.800 -1.222 0.000 2.677 60 G HA2 0.457 4.417 3.960 0.000 0.000 0.291 60 G HA3 0.457 4.417 3.960 0.000 0.000 0.291 60 G C -0.964 173.078 174.900 -1.431 0.000 1.435 60 G CA -0.438 43.955 45.100 -1.179 0.000 0.826 60 G HN 0.798 nan 8.290 nan 0.000 0.491 64 I N 2.183 122.640 120.570 -0.188 0.000 2.447 64 I HA 0.273 4.443 4.170 0.000 0.000 0.287 64 I C -0.625 175.418 176.117 -0.123 0.000 1.023 64 I CA -0.785 60.412 61.300 -0.171 0.000 1.083 64 I CB 1.728 39.618 38.000 -0.183 0.000 1.245 64 I HN 0.420 nan 8.210 nan 0.000 0.434 65 N N 6.196 124.827 118.700 -0.115 0.000 2.425 65 N HA 0.427 5.167 4.740 0.000 0.000 0.268 65 N C -1.180 174.289 175.510 -0.068 0.000 0.991 65 N CA -0.279 52.727 53.050 -0.072 0.000 0.931 65 N CB 1.640 40.093 38.487 -0.057 0.000 1.130 65 N HN 0.259 nan 8.380 nan 0.000 0.493 66 V N 2.555 122.449 119.914 -0.033 0.000 2.483 66 V HA 0.496 4.616 4.120 0.000 0.000 0.295 66 V C 0.113 176.219 176.094 0.019 0.000 1.035 66 V CA -0.602 61.684 62.300 -0.024 0.000 0.896 66 V CB 1.643 33.450 31.823 -0.027 0.000 0.986 66 V HN 0.655 nan 8.190 nan 0.000 0.447 67 T N 6.264 120.831 114.554 0.021 0.000 2.809 67 T HA 0.605 4.956 4.350 0.000 0.000 0.284 67 T C -0.655 174.029 174.700 -0.027 0.000 0.992 67 T CA -0.409 61.676 62.100 -0.025 0.000 0.957 67 T CB 0.931 69.814 68.868 0.025 0.000 0.942 67 T HN 0.194 nan 8.240 nan 0.000 0.439 68 L N 1.485 122.672 121.223 -0.060 0.000 2.313 68 L HA 0.710 5.050 4.340 0.000 0.000 0.268 68 L C 1.479 178.357 176.870 0.012 0.000 1.010 68 L CA -0.175 54.678 54.840 0.022 0.000 0.814 68 L CB 0.506 42.582 42.059 0.029 0.000 1.304 68 L HN 0.967 nan 8.230 nan 0.000 0.441 69 G N 0.966 109.825 108.800 0.099 0.000 2.179 69 G HA2 -0.146 3.814 3.960 0.000 0.000 0.257 69 G HA3 -0.146 3.814 3.960 0.000 0.000 0.257 69 G C 0.298 175.341 174.900 0.239 0.000 1.010 69 G CA 0.487 45.672 45.100 0.141 0.000 0.736 69 G HN 0.993 nan 8.290 nan 0.000 0.513 70 A N -1.530 121.424 122.820 0.225 0.000 2.294 70 A HA 0.869 5.189 4.320 0.000 0.000 0.330 70 A C 0.495 178.271 177.584 0.319 0.000 1.133 70 A CA 0.652 52.822 52.037 0.221 0.000 0.836 70 A CB 1.216 20.222 19.000 0.011 0.000 1.190 70 A HN 0.889 nan 8.150 nan 0.000 0.492 71 H N 0.305 119.443 119.070 0.113 0.000 2.179 71 H HA 0.218 4.774 4.556 0.000 0.000 0.246 71 H C 0.059 175.520 175.328 0.221 0.000 0.904 71 H CA 0.710 56.797 56.048 0.065 0.000 1.113 71 H CB 0.374 30.022 29.762 -0.189 0.000 1.396 71 H HN 0.550 nan 8.280 nan 0.000 0.484 72 N N 1.555 120.265 118.700 0.016 0.000 2.485 72 N HA 0.078 4.818 4.740 0.000 0.000 0.243 72 N C 0.355 175.778 175.510 -0.145 0.000 0.987 72 N CA -0.148 52.860 53.050 -0.069 0.000 0.940 72 N CB 0.662 39.136 38.487 -0.021 0.000 1.122 72 N HN 0.460 nan 8.380 nan 0.000 0.509 73 I N 0.740 121.089 120.570 -0.370 0.000 3.444 73 I HA 0.095 4.265 4.170 0.000 0.000 0.287 73 I C 0.935 176.826 176.117 -0.377 0.000 1.302 73 I CA 0.734 61.669 61.300 -0.610 0.000 1.368 73 I CB -0.157 36.910 38.000 -1.556 0.000 1.048 73 I HN 0.340 nan 8.210 nan 0.000 0.487 74 Q N 1.191 120.859 119.800 -0.220 0.000 2.198 74 Q HA 0.312 4.652 4.340 0.000 0.000 0.209 74 Q C -0.188 175.773 176.000 -0.066 0.000 0.848 74 Q CA 0.118 55.846 55.803 -0.125 0.000 0.974 74 Q CB 0.719 29.402 28.738 -0.092 0.000 1.115 74 Q HN 0.435 nan 8.270 nan 0.000 0.494 75 R N 0.176 120.645 120.500 -0.053 0.000 2.686 75 R HA 0.397 4.737 4.340 0.000 0.000 0.283 75 R C -0.306 176.006 176.300 0.019 0.000 0.978 75 R CA -0.609 55.485 56.100 -0.010 0.000 0.897 75 R CB 1.239 31.544 30.300 0.008 0.000 1.192 75 R HN -0.014 nan 8.270 nan 0.000 0.457 76 R N 1.923 122.443 120.500 0.033 0.000 3.268 76 R HA 0.117 4.457 4.340 0.000 0.000 0.217 76 R C -0.217 176.133 176.300 0.084 0.000 1.568 76 R CA -0.030 56.118 56.100 0.081 0.000 1.322 76 R CB 0.182 30.508 30.300 0.042 0.000 1.280 76 R HN 0.464 nan 8.270 nan 0.000 0.667 77 E N 1.549 121.801 120.200 0.086 0.000 2.404 77 E HA -0.070 4.281 4.350 0.000 0.000 0.261 77 E C 0.947 177.587 176.600 0.066 0.000 1.074 77 E CA -0.242 56.205 56.400 0.079 0.000 0.917 77 E CB 0.617 30.380 29.700 0.106 0.000 0.965 77 E HN 0.482 nan 8.360 nan 0.000 0.433 78 N N 1.356 120.085 118.700 0.047 0.000 2.289 78 N HA -0.167 4.573 4.740 0.000 0.000 0.184 78 N C 1.361 176.871 175.510 0.000 0.000 1.016 78 N CA 1.781 54.845 53.050 0.024 0.000 0.872 78 N CB -0.506 37.988 38.487 0.012 0.000 0.973 78 N HN 0.520 nan 8.380 nan 0.000 0.433 79 T N -3.092 111.459 114.554 -0.005 0.000 3.088 79 T HA 0.030 4.380 4.350 0.000 0.000 0.259 79 T C 0.908 175.589 174.700 -0.030 0.000 1.122 79 T CA 0.089 62.160 62.100 -0.049 0.000 1.095 79 T CB -0.058 68.735 68.868 -0.124 0.000 0.930 79 T HN 0.201 nan 8.240 nan 0.000 0.508 80 Q N 1.147 120.928 119.800 -0.032 0.000 2.354 80 Q HA 0.380 4.720 4.340 0.000 0.000 0.244 80 Q C -0.466 175.398 176.000 -0.227 0.000 0.969 80 Q CA 0.070 55.783 55.803 -0.149 0.000 0.885 80 Q CB 0.658 29.257 28.738 -0.232 0.000 1.241 80 Q HN 0.484 nan 8.270 nan 0.000 0.461 81 Q N 1.502 121.115 119.800 -0.313 0.000 2.292 81 Q HA 0.313 4.653 4.340 0.000 0.000 0.270 81 Q C -1.364 174.435 176.000 -0.335 0.000 1.024 81 Q CA -0.516 55.153 55.803 -0.223 0.000 0.768 81 Q CB 1.782 30.465 28.738 -0.090 0.000 1.250 81 Q HN 0.543 nan 8.270 nan 0.000 0.447 82 H N 3.389 122.456 119.070 -0.004 0.000 2.504 82 H HA 0.521 5.077 4.556 0.000 0.000 0.322 82 H C -0.488 174.826 175.328 -0.022 0.000 1.055 82 H CA -0.192 55.848 56.048 -0.013 0.000 1.231 82 H CB 0.995 30.747 29.762 -0.017 0.000 1.417 82 H HN 0.508 nan 8.280 nan 0.000 0.472 83 I N 2.088 122.694 120.570 0.060 0.000 2.686 83 I HA 0.132 4.302 4.170 0.000 0.000 0.295 83 I C 0.370 176.481 176.117 -0.010 0.000 1.114 83 I CA -0.882 60.425 61.300 0.011 0.000 1.038 83 I CB 2.603 40.592 38.000 -0.019 0.000 1.238 83 I HN 0.473 nan 8.210 nan 0.000 0.420 84 T N 1.524 116.061 114.554 -0.029 0.000 2.922 84 T HA 0.722 5.072 4.350 0.000 0.000 0.285 84 T C 0.052 174.711 174.700 -0.068 0.000 1.005 84 T CA -0.777 61.294 62.100 -0.049 0.000 1.061 84 T CB 1.696 70.533 68.868 -0.051 0.000 1.007 84 T HN 0.674 nan 8.240 nan 0.000 0.502 85 A N 2.145 124.918 122.820 -0.079 0.000 2.396 85 A HA 0.336 4.656 4.320 0.000 0.000 0.279 85 A C 1.518 179.056 177.584 -0.077 0.000 1.165 85 A CA -0.604 51.382 52.037 -0.085 0.000 0.824 85 A CB -0.171 18.779 19.000 -0.084 0.000 1.100 85 A HN 1.040 nan 8.150 nan 0.000 0.516 86 R N 1.987 122.435 120.500 -0.087 0.000 2.090 86 R HA 0.006 4.346 4.340 0.000 0.000 0.228 86 R C 0.121 176.397 176.300 -0.040 0.000 1.110 86 R CA 1.105 57.164 56.100 -0.069 0.000 0.973 86 R CB 0.077 30.322 30.300 -0.092 0.000 0.869 86 R HN 0.775 nan 8.270 nan 0.000 0.440 87 R N -0.883 119.596 120.500 -0.035 0.000 2.564 87 R HA 0.408 4.748 4.340 0.000 0.000 0.284 87 R C -1.700 174.638 176.300 0.062 0.000 1.031 87 R CA -0.517 55.600 56.100 0.028 0.000 0.904 87 R CB 2.240 32.566 30.300 0.043 0.000 1.199 87 R HN 0.105 nan 8.270 nan 0.000 0.443 88 A N 4.551 127.449 122.820 0.130 0.000 2.508 88 A HA 0.435 4.755 4.320 0.000 0.000 0.336 88 A C -0.167 177.592 177.584 0.293 0.000 1.360 88 A CA -0.597 51.555 52.037 0.191 0.000 0.841 88 A CB -0.017 19.075 19.000 0.154 0.000 1.136 88 A HN 0.677 nan 8.150 nan 0.000 0.489 89 I N 3.073 123.785 120.570 0.236 0.000 2.281 89 I HA 0.200 4.370 4.170 0.000 0.000 0.293 89 I C 0.609 176.900 176.117 0.290 0.000 1.085 89 I CA -0.141 61.306 61.300 0.246 0.000 1.257 89 I CB 0.429 38.563 38.000 0.224 0.000 1.430 89 I HN 0.572 nan 8.210 nan 0.000 0.489 90 R N 3.676 124.273 120.500 0.162 0.000 2.594 90 R HA 0.151 4.491 4.340 0.000 0.000 0.272 90 R C 0.481 176.808 176.300 0.045 0.000 1.074 90 R CA -0.612 55.512 56.100 0.040 0.000 1.105 90 R CB 0.425 30.654 30.300 -0.117 0.000 1.008 90 R HN 0.492 nan 8.270 nan 0.000 0.472 91 H N 5.120 124.024 119.070 -0.276 0.000 2.928 91 H HA -0.009 4.547 4.556 0.000 0.000 0.338 91 H C -1.448 173.720 175.328 -0.267 0.000 1.047 91 H CA -1.325 54.335 56.048 -0.648 0.000 1.435 91 H CB 1.216 30.466 29.762 -0.853 0.000 1.428 91 H HN 0.447 nan 8.280 nan 0.000 0.590 92 P HA -0.167 nan 4.420 nan 0.000 0.218 92 P C 0.320 177.629 177.300 0.015 0.000 1.146 92 P CA 1.308 64.306 63.100 -0.169 0.000 0.813 92 P CB 0.420 31.999 31.700 -0.202 0.000 0.778 93 Q N -1.811 118.144 119.800 0.257 0.000 2.189 93 Q HA 0.128 4.468 4.340 0.000 0.000 0.221 93 Q C -0.111 175.956 176.000 0.112 0.000 0.848 93 Q CA -0.601 55.308 55.803 0.177 0.000 1.007 93 Q CB -0.759 28.081 28.738 0.169 0.000 1.116 93 Q HN 0.255 nan 8.270 nan 0.000 0.481 94 Y N 1.473 121.782 120.300 0.015 0.000 2.632 94 Y HA 0.164 4.714 4.550 0.000 0.000 0.329 94 Y C -0.330 175.529 175.900 -0.067 0.000 1.174 94 Y CA -0.292 57.764 58.100 -0.073 0.000 1.469 94 Y CB 0.369 38.776 38.460 -0.088 0.000 1.242 94 Y HN -0.001 nan 8.280 nan 0.000 0.540 95 N N 6.027 124.284 118.700 -0.738 0.000 2.564 95 N HA 0.067 4.807 4.740 0.000 0.000 0.248 95 N C 0.427 175.411 175.510 -0.875 0.000 0.986 95 N CA -0.326 52.335 53.050 -0.648 0.000 0.921 95 N CB 1.162 39.468 38.487 -0.302 0.000 1.136 95 N HN 0.968 nan 8.380 nan 0.000 0.509 96 Q N 2.838 122.072 119.800 -0.943 0.000 2.291 96 Q HA -0.111 4.229 4.340 0.000 0.000 0.205 96 Q C 1.436 177.280 176.000 -0.259 0.000 0.970 96 Q CA 0.982 56.474 55.803 -0.518 0.000 0.876 96 Q CB 0.142 28.762 28.738 -0.196 0.000 0.935 96 Q HN 0.515 nan 8.270 nan 0.000 0.455 97 R N 0.721 121.077 120.500 -0.240 0.000 2.073 97 R HA -0.079 4.262 4.340 0.000 0.000 0.229 97 R C 1.927 178.134 176.300 -0.155 0.000 1.120 97 R CA 1.912 57.918 56.100 -0.157 0.000 0.967 97 R CB -0.112 30.114 30.300 -0.123 0.000 0.862 97 R HN 0.495 nan 8.270 nan 0.000 0.436 98 T N -2.263 112.191 114.554 -0.167 0.000 3.044 98 T HA 0.213 4.563 4.350 0.000 0.000 0.250 98 T C 1.079 175.682 174.700 -0.161 0.000 1.081 98 T CA 0.367 62.391 62.100 -0.125 0.000 1.040 98 T CB -0.103 68.718 68.868 -0.078 0.000 0.962 98 T HN 0.387 nan 8.240 nan 0.000 0.506 99 I N 0.006 120.452 120.570 -0.206 0.000 5.998 99 I HA -0.201 3.969 4.170 0.000 0.000 0.126 99 I C -0.316 175.803 176.117 0.004 0.000 1.819 99 I CA 0.004 61.222 61.300 -0.138 0.000 2.045 99 I CB -1.784 35.972 38.000 -0.405 0.000 3.421 99 I HN 0.362 nan 8.210 nan 0.000 0.171 100 Q N 1.697 121.474 119.800 -0.039 0.000 2.260 100 Q HA 0.316 4.656 4.340 0.000 0.000 0.242 100 Q C 0.920 176.938 176.000 0.030 0.000 0.932 100 Q CA -0.228 55.580 55.803 0.007 0.000 0.891 100 Q CB 0.870 29.590 28.738 -0.030 0.000 1.222 100 Q HN 0.331 nan 8.270 nan 0.000 0.453 101 N N 1.590 120.293 118.700 0.005 0.000 2.738 101 N HA -0.197 4.543 4.740 0.000 0.000 0.249 101 N C -0.902 174.524 175.510 -0.140 0.000 1.047 101 N CA 0.616 53.556 53.050 -0.183 0.000 0.707 101 N CB -0.751 37.523 38.487 -0.355 0.000 0.937 101 N HN 0.538 nan 8.380 nan 0.000 0.545 102 D N 1.224 121.608 120.400 -0.027 0.000 2.545 102 D HA 0.395 5.036 4.640 0.000 0.000 0.227 102 D C 0.098 176.265 176.300 -0.221 0.000 1.150 102 D CA 0.139 54.126 54.000 -0.021 0.000 1.046 102 D CB -0.227 40.666 40.800 0.155 0.000 1.098 102 D HN 0.500 nan 8.370 nan 0.000 0.502 103 I N 2.159 122.508 120.570 -0.368 0.000 2.775 103 I HA 0.409 4.579 4.170 0.000 0.000 0.295 103 I C -1.910 174.083 176.117 -0.205 0.000 1.287 103 I CA -0.835 60.267 61.300 -0.331 0.000 1.029 103 I CB 1.721 39.368 38.000 -0.588 0.000 1.282 103 I HN 0.153 nan 8.210 nan 0.000 0.426 104 M N 7.702 127.291 119.600 -0.019 0.000 2.421 104 M HA 0.525 5.005 4.480 0.000 0.000 0.287 104 M C -2.321 174.088 176.300 0.181 0.000 1.183 104 M CA -0.588 54.797 55.300 0.142 0.000 0.916 104 M CB 2.306 34.918 32.600 0.021 0.000 1.701 104 M HN 0.543 nan 8.290 nan 0.000 0.470 105 L N 4.983 126.358 121.223 0.253 0.000 2.307 105 L HA 0.587 4.927 4.340 0.000 0.000 0.284 105 L C -1.335 175.650 176.870 0.192 0.000 1.023 105 L CA -0.745 54.175 54.840 0.134 0.000 0.810 105 L CB 1.854 43.869 42.059 -0.073 0.000 1.231 105 L HN 0.685 nan 8.230 nan 0.000 0.423 106 L N 4.072 125.401 121.223 0.175 0.000 2.298 106 L HA 0.408 4.748 4.340 0.000 0.000 0.284 106 L C -0.148 176.709 176.870 -0.023 0.000 1.013 106 L CA -0.331 54.558 54.840 0.081 0.000 0.824 106 L CB 1.603 43.664 42.059 0.004 0.000 1.221 106 L HN 0.596 nan 8.230 nan 0.000 0.418 107 Q N 4.032 123.722 119.800 -0.183 0.000 2.294 107 Q HA 0.430 4.770 4.340 0.000 0.000 0.257 107 Q C -0.918 174.853 176.000 -0.382 0.000 0.955 107 Q CA -0.570 54.815 55.803 -0.696 0.000 0.936 107 Q CB 1.066 29.470 28.738 -0.558 0.000 1.188 107 Q HN 0.575 nan 8.270 nan 0.000 0.420 108 L N 2.726 123.717 121.223 -0.387 0.000 2.417 108 L HA 0.099 4.439 4.340 0.000 0.000 0.268 108 L C 1.666 178.431 176.870 -0.176 0.000 1.158 108 L CA -0.239 54.474 54.840 -0.211 0.000 0.819 108 L CB 1.005 42.968 42.059 -0.160 0.000 1.112 108 L HN 0.865 nan 8.230 nan 0.000 0.458 109 S N 1.806 117.437 115.700 -0.114 0.000 2.419 109 S HA -0.131 4.339 4.470 0.000 0.000 0.235 109 S C 0.639 175.191 174.600 -0.080 0.000 1.019 109 S CA 0.572 58.720 58.200 -0.087 0.000 0.982 109 S CB -0.210 62.953 63.200 -0.061 0.000 0.789 109 S HN 0.818 nan 8.310 nan 0.000 0.490 110 R N -0.511 119.942 120.500 -0.079 0.000 2.680 110 R HA 0.562 4.902 4.340 0.000 0.000 0.269 110 R C -1.510 174.751 176.300 -0.066 0.000 1.026 110 R CA -1.135 54.927 56.100 -0.064 0.000 0.889 110 R CB 1.067 31.344 30.300 -0.040 0.000 1.241 110 R HN -0.053 nan 8.270 nan 0.000 0.463 111 R N 1.216 121.684 120.500 -0.054 0.000 2.491 111 R HA 0.175 4.515 4.340 0.000 0.000 0.283 111 R C 0.628 176.914 176.300 -0.024 0.000 1.072 111 R CA -0.279 55.797 56.100 -0.041 0.000 1.048 111 R CB 0.995 31.279 30.300 -0.026 0.000 0.983 111 R HN 0.556 nan 8.270 nan 0.000 0.450 112 V N 0.794 120.699 119.914 -0.015 0.000 3.185 112 V HA 0.233 4.354 4.120 0.000 0.000 0.305 112 V C 0.243 176.338 176.094 0.000 0.000 1.090 112 V CA -0.586 61.711 62.300 -0.005 0.000 1.107 112 V CB 0.741 32.568 31.823 0.007 0.000 1.061 112 V HN 0.682 nan 8.190 nan 0.000 0.480 113 R N 1.972 122.471 120.500 -0.001 0.000 2.196 113 R HA 0.376 4.717 4.340 0.000 0.000 0.340 113 R C 0.187 176.492 176.300 0.007 0.000 1.043 113 R CA -0.480 55.621 56.100 0.001 0.000 0.883 113 R CB 0.741 31.039 30.300 -0.003 0.000 1.078 113 R HN 0.776 nan 8.270 nan 0.000 0.462 114 R N 3.099 123.608 120.500 0.014 0.000 2.489 114 R HA -0.007 4.333 4.340 0.000 0.000 0.287 114 R C -0.469 175.840 176.300 0.016 0.000 1.053 114 R CA 0.247 56.361 56.100 0.023 0.000 1.036 114 R CB 0.267 30.585 30.300 0.030 0.000 0.966 114 R HN 0.808 nan 8.270 nan 0.000 0.432 115 N N 1.653 120.363 118.700 0.016 0.000 3.277 115 N HA 0.098 4.838 4.740 0.000 0.000 0.278 115 N C 0.092 175.606 175.510 0.007 0.000 1.544 115 N CA -0.949 52.104 53.050 0.005 0.000 0.869 115 N CB 0.351 38.831 38.487 -0.012 0.000 1.584 115 N HN 0.400 nan 8.380 nan 0.000 0.564 116 R N 0.202 120.697 120.500 -0.008 0.000 2.139 116 R HA -0.096 4.244 4.340 0.000 0.000 0.243 116 R C -0.094 176.200 176.300 -0.009 0.000 1.145 116 R CA 1.954 58.049 56.100 -0.007 0.000 0.976 116 R CB -1.374 28.912 30.300 -0.024 0.000 0.866 116 R HN 0.745 nan 8.270 nan 0.000 0.449 117 N N -0.180 118.498 118.700 -0.037 0.000 2.325 117 N HA 0.095 4.836 4.740 0.000 0.000 0.182 117 N C -0.736 174.797 175.510 0.038 0.000 1.088 117 N CA 0.167 53.201 53.050 -0.027 0.000 0.879 117 N CB 1.070 39.458 38.487 -0.166 0.000 0.983 117 N HN -0.093 nan 8.380 nan 0.000 0.471 118 V N 2.126 122.059 119.914 0.032 0.000 2.439 118 V HA 0.369 4.490 4.120 0.000 0.000 0.277 118 V C -1.228 174.909 176.094 0.071 0.000 1.008 118 V CA -0.915 61.419 62.300 0.056 0.000 0.846 118 V CB 0.679 32.523 31.823 0.035 0.000 1.031 118 V HN 0.354 nan 8.190 nan 0.000 0.441 119 N N 3.971 122.737 118.700 0.109 0.000 2.591 119 N HA 0.733 5.474 4.740 0.000 0.000 0.263 119 N C -3.437 172.191 175.510 0.198 0.000 1.308 119 N CA -1.705 51.421 53.050 0.126 0.000 0.837 119 N CB 2.231 40.782 38.487 0.105 0.000 1.548 119 N HN 0.169 nan 8.380 nan 0.000 0.493 120 P HA 0.150 nan 4.420 nan 0.000 0.272 120 P C -0.886 176.539 177.300 0.209 0.000 1.240 120 P CA -0.523 62.696 63.100 0.198 0.000 0.791 120 P CB 0.680 32.459 31.700 0.131 0.000 0.978 121 V N 0.650 120.655 119.914 0.152 0.000 2.667 121 V HA 0.695 4.815 4.120 0.000 0.000 0.308 121 V C -0.404 175.681 176.094 -0.014 0.000 1.048 121 V CA -1.039 61.236 62.300 -0.042 0.000 0.928 121 V CB 1.388 32.890 31.823 -0.534 0.000 1.004 121 V HN 0.699 nan 8.190 nan 0.000 0.444 122 A N 6.363 129.156 122.820 -0.045 0.000 2.425 122 A HA 0.620 4.940 4.320 0.000 0.000 0.249 122 A C -0.390 177.179 177.584 -0.024 0.000 1.084 122 A CA -0.178 51.850 52.037 -0.016 0.000 0.781 122 A CB 0.010 19.003 19.000 -0.012 0.000 1.019 122 A HN 0.847 nan 8.150 nan 0.000 0.490 123 L N 3.106 124.328 121.223 -0.002 0.000 2.332 123 L HA 0.501 4.841 4.340 0.000 0.000 0.269 123 L C -1.796 175.034 176.870 -0.066 0.000 1.016 123 L CA -2.101 52.734 54.840 -0.007 0.000 0.809 123 L CB 1.664 43.742 42.059 0.032 0.000 1.280 123 L HN 0.565 nan 8.230 nan 0.000 0.447 124 P HA 0.217 nan 4.420 nan 0.000 0.276 124 P C -1.045 176.188 177.300 -0.112 0.000 1.252 124 P CA -0.666 62.292 63.100 -0.236 0.000 0.802 124 P CB 0.752 32.108 31.700 -0.572 0.000 1.035 125 R N 0.116 120.567 120.500 -0.081 0.000 2.615 125 R HA 0.437 4.777 4.340 0.000 0.000 0.270 125 R C 0.277 176.556 176.300 -0.036 0.000 1.081 125 R CA -0.654 55.423 56.100 -0.038 0.000 1.154 125 R CB -0.439 29.850 30.300 -0.019 0.000 1.063 125 R HN 0.605 nan 8.270 nan 0.000 0.519 126 A N 2.396 125.205 122.820 -0.018 0.000 2.567 126 A HA -0.001 4.319 4.320 0.000 0.000 0.240 126 A C 0.286 177.860 177.584 -0.018 0.000 1.053 126 A CA 0.118 52.147 52.037 -0.014 0.000 0.755 126 A CB 0.023 19.018 19.000 -0.007 0.000 0.978 126 A HN 0.694 nan 8.150 nan 0.000 0.507 127 Q N -1.250 118.535 119.800 -0.025 0.000 2.416 127 Q HA -0.204 4.136 4.340 0.000 0.000 0.235 127 Q C -0.021 175.979 176.000 0.000 0.000 0.773 127 Q CA 1.646 57.437 55.803 -0.021 0.000 1.286 127 Q CB -2.086 26.640 28.738 -0.020 0.000 1.556 127 Q HN 1.020 nan 8.270 nan 0.000 0.650 128 E N 0.772 120.973 120.200 0.002 0.000 2.376 128 E HA 0.434 4.784 4.350 0.000 0.000 0.266 128 E C 0.733 177.392 176.600 0.097 0.000 1.009 128 E CA 0.800 57.226 56.400 0.042 0.000 0.902 128 E CB 0.416 30.128 29.700 0.021 0.000 0.972 128 E HN 0.309 nan 8.360 nan 0.000 0.439 129 G N 2.728 111.591 108.800 0.104 0.000 2.583 129 G HA2 0.572 4.532 3.960 0.000 0.000 0.280 129 G HA3 0.572 4.532 3.960 0.000 0.000 0.280 129 G C -1.363 173.599 174.900 0.104 0.000 1.376 129 G CA -0.554 44.607 45.100 0.101 0.000 1.043 129 G HN 0.456 nan 8.290 nan 0.000 0.538 130 L N -0.006 121.240 121.223 0.038 0.000 2.528 130 L HA 0.421 4.761 4.340 0.000 0.000 0.267 130 L C -0.015 176.837 176.870 -0.030 0.000 0.961 130 L CA -0.620 54.193 54.840 -0.045 0.000 0.866 130 L CB 1.762 43.761 42.059 -0.100 0.000 1.248 130 L HN 0.623 nan 8.230 nan 0.000 0.404 131 R N 4.448 124.925 120.500 -0.038 0.000 2.491 131 R HA 0.373 4.714 4.340 0.000 0.000 0.283 131 R C -2.291 173.990 176.300 -0.031 0.000 1.072 131 R CA -1.609 54.476 56.100 -0.024 0.000 1.048 131 R CB -0.241 30.046 30.300 -0.023 0.000 0.983 131 R HN 0.353 nan 8.270 nan 0.000 0.450 132 P HA -0.018 nan 4.420 nan 0.000 0.268 132 P C 0.686 177.970 177.300 -0.026 0.000 1.205 132 P CA 0.860 63.949 63.100 -0.018 0.000 0.771 132 P CB 0.772 32.469 31.700 -0.006 0.000 0.858 133 G N 1.136 109.916 108.800 -0.032 0.000 2.234 133 G HA2 -0.209 3.751 3.960 0.000 0.000 0.235 133 G HA3 -0.209 3.751 3.960 0.000 0.000 0.235 133 G C 0.338 175.212 174.900 -0.044 0.000 0.997 133 G CA -0.039 45.041 45.100 -0.033 0.000 0.623 133 G HN 0.597 nan 8.290 nan 0.000 0.514 134 T N 1.716 116.235 114.554 -0.059 0.000 2.916 134 T HA 0.448 4.798 4.350 0.000 0.000 0.303 134 T C 0.115 174.765 174.700 -0.084 0.000 1.025 134 T CA 0.172 62.226 62.100 -0.077 0.000 1.142 134 T CB 1.748 70.551 68.868 -0.108 0.000 0.947 134 T HN 0.490 nan 8.240 nan 0.000 0.544 135 L N 4.377 125.554 121.223 -0.077 0.000 2.265 135 L HA 0.449 4.790 4.340 0.000 0.000 0.288 135 L C -0.504 176.310 176.870 -0.093 0.000 1.058 135 L CA -0.089 54.707 54.840 -0.073 0.000 0.809 135 L CB -0.195 41.833 42.059 -0.052 0.000 1.179 135 L HN 0.822 nan 8.230 nan 0.000 0.429 136 c N 1.683 120.218 118.600 -0.109 0.000 2.973 136 c HA 0.827 5.398 4.570 0.000 0.000 0.329 136 c C -0.039 173.994 174.090 -0.096 0.000 1.327 136 c CA -0.649 55.604 56.329 -0.127 0.000 1.632 136 c CB 2.242 44.632 42.510 -0.200 0.000 2.098 136 c HN 0.809 nan 8.230 nan 0.000 0.469 137 T N 0.868 115.372 114.554 -0.084 0.000 2.861 137 T HA 0.594 4.944 4.350 0.000 0.000 0.287 137 T C -1.001 173.681 174.700 -0.031 0.000 1.003 137 T CA -0.301 61.773 62.100 -0.044 0.000 0.977 137 T CB 1.621 70.475 68.868 -0.022 0.000 0.996 137 T HN 0.611 nan 8.240 nan 0.000 0.448 138 V N 2.086 122.009 119.914 0.015 0.000 2.628 138 V HA 0.941 5.061 4.120 0.000 0.000 0.306 138 V C -0.937 175.187 176.094 0.051 0.000 1.045 138 V CA -0.570 61.778 62.300 0.079 0.000 0.905 138 V CB 1.472 33.433 31.823 0.230 0.000 0.997 138 V HN 1.148 nan 8.190 nan 0.000 0.436 139 A N 3.881 126.723 122.820 0.038 0.000 2.454 139 A HA 1.073 5.393 4.320 0.000 0.000 0.302 139 A C -0.105 177.436 177.584 -0.071 0.000 1.079 139 A CA -0.031 51.976 52.037 -0.049 0.000 0.731 139 A CB 1.970 20.913 19.000 -0.096 0.000 1.299 139 A HN 2.062 nan 8.150 nan 0.000 0.413 140 G N -0.992 107.684 108.800 -0.207 0.000 2.328 140 G HA2 0.410 4.370 3.960 0.000 0.000 0.295 140 G HA3 0.410 4.370 3.960 0.000 0.000 0.295 140 G C -0.906 173.853 174.900 -0.235 0.000 1.413 140 G CA -0.541 44.460 45.100 -0.165 0.000 0.817 140 G HN 0.719 nan 8.290 nan 0.000 0.546 141 W N 1.198 122.564 121.300 0.110 0.000 3.067 141 W HA 0.380 5.040 4.660 -0.000 0.000 0.417 141 W C 1.071 177.649 176.519 0.098 0.000 1.029 141 W CA -0.126 57.263 57.345 0.073 0.000 1.992 141 W CB 0.842 30.343 29.460 0.068 0.000 1.122 141 W HN 0.797 nan 8.180 nan 0.000 0.681 142 G N 1.306 110.260 108.800 0.257 0.000 2.611 142 G HA2 0.246 4.206 3.960 0.000 0.000 0.273 142 G HA3 0.246 4.206 3.960 0.000 0.000 0.273 142 G C 0.215 175.219 174.900 0.174 0.000 1.305 142 G CA -0.665 44.551 45.100 0.193 0.000 1.010 142 G HN 0.002 nan 8.290 nan 0.000 0.509 143 R N -1.139 119.461 120.500 0.166 0.000 2.643 143 R HA 0.194 4.534 4.340 0.000 0.000 0.270 143 R C 1.270 177.750 176.300 0.301 0.000 1.061 143 R CA -0.003 56.231 56.100 0.223 0.000 1.107 143 R CB 1.138 31.568 30.300 0.216 0.000 0.999 143 R HN 0.376 nan 8.270 nan 0.000 0.460 144 V N -1.764 118.271 119.914 0.202 0.000 3.650 144 V HA 0.128 4.248 4.120 0.000 0.000 0.271 144 V C 0.324 176.474 176.094 0.094 0.000 1.281 144 V CA 0.709 63.088 62.300 0.131 0.000 1.120 144 V CB -0.360 31.508 31.823 0.075 0.000 0.856 144 V HN 0.802 nan 8.190 nan 0.000 0.443 145 S N -1.896 113.903 115.700 0.164 0.000 2.656 145 S HA 0.428 4.898 4.470 0.000 0.000 0.265 145 S C 0.254 175.011 174.600 0.263 0.000 1.132 145 S CA -0.218 58.044 58.200 0.103 0.000 0.819 145 S CB 1.057 64.288 63.200 0.052 0.000 1.119 145 S HN -0.007 nan 8.310 nan 0.000 0.476 146 M N 0.636 120.365 119.600 0.215 0.000 2.159 146 M HA -0.027 4.453 4.480 0.000 0.000 0.263 146 M C 2.177 178.572 176.300 0.157 0.000 1.063 146 M CA 1.520 56.972 55.300 0.252 0.000 1.110 146 M CB -0.489 32.216 32.600 0.174 0.000 1.374 146 M HN 0.643 nan 8.290 nan 0.000 0.411 147 R N -0.861 119.705 120.500 0.110 0.000 2.173 147 R HA 0.120 4.460 4.340 0.000 0.000 0.208 147 R C 0.689 177.034 176.300 0.075 0.000 1.035 147 R CA 0.390 56.537 56.100 0.078 0.000 1.004 147 R CB 0.368 30.702 30.300 0.056 0.000 0.917 147 R HN 0.347 nan 8.270 nan 0.000 0.462 152 T N -1.293 113.315 114.554 0.089 0.000 2.894 152 T HA 0.533 4.884 4.350 0.000 0.000 0.309 152 T C -0.745 174.006 174.700 0.084 0.000 1.208 152 T CA -0.212 61.932 62.100 0.073 0.000 1.016 152 T CB 1.975 70.881 68.868 0.064 0.000 1.192 152 T HN 0.237 nan 8.240 nan 0.000 0.491 153 D N 1.371 121.797 120.400 0.043 0.000 2.355 153 D HA 0.169 4.809 4.640 0.000 0.000 0.206 153 D C 1.033 177.361 176.300 0.047 0.000 1.010 153 D CA 0.825 54.828 54.000 0.006 0.000 0.875 153 D CB 0.453 41.236 40.800 -0.028 0.000 0.966 153 D HN 0.726 nan 8.370 nan 0.000 0.512 154 T N -1.253 113.312 114.554 0.019 0.000 2.940 154 T HA 0.480 4.830 4.350 0.000 0.000 0.288 154 T C -0.018 174.543 174.700 -0.232 0.000 1.033 154 T CA -1.004 61.003 62.100 -0.154 0.000 1.033 154 T CB 2.016 70.637 68.868 -0.412 0.000 1.079 154 T HN -0.146 nan 8.240 nan 0.000 0.496 155 L N 2.066 122.970 121.223 -0.533 0.000 2.499 155 L HA 0.350 4.690 4.340 0.000 0.000 0.273 155 L C 0.302 176.946 176.870 -0.376 0.000 1.195 155 L CA 0.666 55.023 54.840 -0.805 0.000 0.882 155 L CB -0.265 41.361 42.059 -0.722 0.000 1.133 155 L HN 0.681 nan 8.230 nan 0.000 0.483 156 R N 3.898 124.196 120.500 -0.336 0.000 2.912 156 R HA 0.730 5.070 4.340 0.000 0.000 0.262 156 R C -1.164 175.054 176.300 -0.137 0.000 1.057 156 R CA -0.899 55.107 56.100 -0.156 0.000 0.981 156 R CB 2.060 32.309 30.300 -0.085 0.000 1.201 156 R HN 0.769 nan 8.270 nan 0.000 0.484 157 E N -0.377 119.781 120.200 -0.071 0.000 2.412 157 E HA 0.596 4.946 4.350 0.000 0.000 0.279 157 E C -1.704 174.887 176.600 -0.015 0.000 0.984 157 E CA -0.986 55.388 56.400 -0.043 0.000 0.788 157 E CB 2.402 32.072 29.700 -0.049 0.000 1.277 157 E HN 0.222 nan 8.360 nan 0.000 0.455 158 V N 0.499 120.414 119.914 0.002 0.000 3.087 158 V HA 0.315 4.435 4.120 0.000 0.000 0.306 158 V C -1.731 174.365 176.094 0.003 0.000 1.187 158 V CA -0.499 61.805 62.300 0.006 0.000 0.999 158 V CB 2.333 34.168 31.823 0.019 0.000 1.049 158 V HN 0.789 nan 8.190 nan 0.000 0.431 159 Q N 4.612 124.408 119.800 -0.006 0.000 2.257 159 Q HA 0.708 5.048 4.340 0.000 0.000 0.255 159 Q C -1.322 174.669 176.000 -0.016 0.000 0.920 159 Q CA -0.342 55.450 55.803 -0.018 0.000 0.927 159 Q CB 2.013 30.738 28.738 -0.022 0.000 1.229 159 Q HN 0.596 nan 8.270 nan 0.000 0.433 160 L N 1.597 122.802 121.223 -0.031 0.000 2.371 160 L HA 0.610 4.950 4.340 0.000 0.000 0.262 160 L C -0.323 176.515 176.870 -0.054 0.000 1.006 160 L CA -1.005 53.819 54.840 -0.027 0.000 0.818 160 L CB 2.117 44.172 42.059 -0.007 0.000 1.354 160 L HN 0.412 nan 8.230 nan 0.000 0.415 161 R N 0.708 121.184 120.500 -0.041 0.000 2.346 161 R HA 0.491 4.831 4.340 0.000 0.000 0.311 161 R C -0.853 175.416 176.300 -0.052 0.000 0.983 161 R CA -0.820 55.250 56.100 -0.049 0.000 0.880 161 R CB 2.039 32.318 30.300 -0.034 0.000 1.100 161 R HN 0.294 nan 8.270 nan 0.000 0.453 162 V N 4.393 124.264 119.914 -0.072 0.000 2.673 162 V HA -0.054 4.066 4.120 0.000 0.000 0.303 162 V C 0.471 176.547 176.094 -0.030 0.000 1.046 162 V CA 0.340 62.602 62.300 -0.063 0.000 1.126 162 V CB 0.888 32.664 31.823 -0.079 0.000 0.934 162 V HN 0.606 nan 8.190 nan 0.000 0.487 163 Q N 3.550 123.344 119.800 -0.011 0.000 2.204 163 Q HA 0.485 4.825 4.340 0.000 0.000 0.254 163 Q C -0.082 175.918 176.000 0.000 0.000 0.981 163 Q CA -0.784 55.015 55.803 -0.006 0.000 0.897 163 Q CB 1.356 30.091 28.738 -0.005 0.000 1.273 163 Q HN 0.580 nan 8.270 nan 0.000 0.464 164 R N 1.095 121.592 120.500 -0.004 0.000 2.590 164 R HA 0.003 4.343 4.340 0.000 0.000 0.274 164 R C 0.551 176.850 176.300 -0.002 0.000 1.061 164 R CA -0.147 55.956 56.100 0.005 0.000 1.081 164 R CB 0.427 30.727 30.300 -0.001 0.000 0.984 164 R HN 0.551 nan 8.270 nan 0.000 0.448 165 D N 2.450 122.873 120.400 0.037 0.000 2.182 165 D HA -0.170 4.470 4.640 0.000 0.000 0.201 165 D C 1.591 177.870 176.300 -0.035 0.000 0.986 165 D CA 1.173 55.203 54.000 0.050 0.000 0.847 165 D CB 0.142 41.070 40.800 0.214 0.000 0.942 165 D HN 0.357 nan 8.370 nan 0.000 0.467 166 R N 0.869 121.367 120.500 -0.004 0.000 2.139 166 R HA -0.133 4.207 4.340 0.000 0.000 0.243 166 R C 2.215 178.480 176.300 -0.058 0.000 1.145 166 R CA 0.847 56.938 56.100 -0.015 0.000 0.976 166 R CB -0.523 29.775 30.300 -0.004 0.000 0.866 166 R HN 0.520 nan 8.270 nan 0.000 0.449 167 Q N -0.755 118.998 119.800 -0.079 0.000 2.046 167 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 167 Q C 2.354 178.268 176.000 -0.145 0.000 0.975 167 Q CA 1.560 57.306 55.803 -0.095 0.000 0.836 167 Q CB -0.156 28.540 28.738 -0.070 0.000 0.896 167 Q HN 0.327 nan 8.270 nan 0.000 0.428 168 c N 0.436 118.897 118.600 -0.232 0.000 2.446 168 c HA -0.005 4.565 4.570 0.000 0.000 0.279 168 c C 2.504 176.461 174.090 -0.221 0.000 1.366 168 c CA 0.223 56.390 56.329 -0.270 0.000 1.763 168 c CB -0.815 41.236 42.510 -0.765 0.000 1.929 168 c HN 0.453 nan 8.230 nan 0.000 0.509 169 L N 0.525 121.633 121.223 -0.192 0.000 2.201 169 L HA -0.130 4.210 4.340 0.000 0.000 0.212 169 L C 2.834 179.712 176.870 0.012 0.000 1.105 169 L CA 1.349 56.207 54.840 0.029 0.000 0.775 169 L CB -0.544 41.564 42.059 0.082 0.000 0.913 169 L HN 0.377 nan 8.230 nan 0.000 0.440 170 R N 0.529 120.997 120.500 -0.054 0.000 2.080 170 R HA -0.045 4.295 4.340 0.000 0.000 0.222 170 R C 2.256 178.482 176.300 -0.125 0.000 1.107 170 R CA 1.018 57.078 56.100 -0.067 0.000 0.980 170 R CB -0.036 30.219 30.300 -0.075 0.000 0.879 170 R HN 0.249 nan 8.270 nan 0.000 0.439 171 I N 0.119 120.545 120.570 -0.241 0.000 2.277 171 I HA -0.074 4.097 4.170 0.000 0.000 0.243 171 I C 0.092 175.876 176.117 -0.555 0.000 1.094 171 I CA 0.640 61.647 61.300 -0.488 0.000 1.393 171 I CB 0.055 37.558 38.000 -0.828 0.000 1.078 171 I HN -0.041 nan 8.210 nan 0.000 0.417 172 F N 0.748 120.713 119.950 0.025 0.000 2.411 172 F HA 0.389 4.916 4.527 0.000 0.000 0.352 172 F C 1.385 177.273 175.800 0.146 0.000 1.123 172 F CA -0.828 57.243 58.000 0.118 0.000 1.044 172 F CB 0.925 40.019 39.000 0.157 0.000 1.135 172 F HN -0.150 nan 8.300 nan 0.000 0.461 173 G N 1.255 110.226 108.800 0.285 0.000 2.553 173 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 173 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 173 G C 1.289 176.307 174.900 0.197 0.000 1.195 173 G CA 1.163 46.378 45.100 0.192 0.000 0.779 173 G HN 0.569 nan 8.290 nan 0.000 0.577 174 S N -0.523 115.311 115.700 0.224 0.000 2.577 174 S HA 0.221 4.691 4.470 0.000 0.000 0.219 174 S C 0.335 175.056 174.600 0.203 0.000 0.962 174 S CA -0.803 57.498 58.200 0.169 0.000 0.921 174 S CB -0.094 63.167 63.200 0.102 0.000 0.789 174 S HN 0.397 nan 8.310 nan 0.000 0.497 175 Y N 3.665 124.065 120.300 0.167 0.000 2.969 175 Y HA -0.039 4.511 4.550 0.000 0.000 0.339 175 Y C 0.181 176.141 175.900 0.101 0.000 1.272 175 Y CA 0.422 58.612 58.100 0.149 0.000 1.577 175 Y CB 0.247 38.814 38.460 0.179 0.000 1.234 175 Y HN 0.036 nan 8.280 nan 0.000 0.590 176 D N 8.884 128.965 120.400 -0.531 0.000 2.469 176 D HA 0.219 4.859 4.640 0.000 0.000 0.251 176 D C -2.028 173.925 176.300 -0.577 0.000 1.173 176 D CA -2.138 51.651 54.000 -0.352 0.000 0.882 176 D CB 1.870 42.560 40.800 -0.184 0.000 1.129 176 D HN 0.313 nan 8.370 nan 0.000 0.549 177 P HA -0.139 nan 4.420 nan 0.000 0.220 177 P C 1.043 178.291 177.300 -0.087 0.000 1.144 177 P CA 0.740 63.770 63.100 -0.117 0.000 0.800 177 P CB 0.639 32.413 31.700 0.122 0.000 0.772 178 R N -0.111 120.324 120.500 -0.108 0.000 2.075 178 R HA 0.082 4.422 4.340 0.000 0.000 0.226 178 R C 2.443 178.678 176.300 -0.109 0.000 1.114 178 R CA 0.932 56.980 56.100 -0.087 0.000 0.972 178 R CB -0.178 30.065 30.300 -0.095 0.000 0.869 178 R HN 0.195 nan 8.270 nan 0.000 0.437 179 R N -0.145 120.274 120.500 -0.135 0.000 2.312 179 R HA 0.138 4.478 4.340 0.000 0.000 0.205 179 R C 0.245 176.570 176.300 0.042 0.000 0.904 179 R CA 0.293 56.352 56.100 -0.068 0.000 1.052 179 R CB 0.561 30.825 30.300 -0.061 0.000 1.014 179 R HN 0.189 nan 8.270 nan 0.000 0.503 180 Q N 0.108 119.851 119.800 -0.096 0.000 2.495 180 Q HA 0.541 4.882 4.340 0.000 0.000 0.287 180 Q C -1.092 174.961 176.000 0.087 0.000 1.078 180 Q CA -0.769 55.015 55.803 -0.032 0.000 0.793 180 Q CB 2.994 31.591 28.738 -0.234 0.000 1.459 180 Q HN 0.000 nan 8.270 nan 0.000 0.422 181 I N 0.055 120.792 120.570 0.278 0.000 2.569 181 I HA 0.405 4.575 4.170 0.000 0.000 0.296 181 I C -0.874 175.473 176.117 0.383 0.000 1.028 181 I CA -1.007 60.474 61.300 0.302 0.000 1.082 181 I CB 1.883 39.980 38.000 0.163 0.000 1.264 181 I HN 0.525 nan 8.210 nan 0.000 0.429 182 c N 6.717 125.485 118.600 0.280 0.000 2.255 182 c HA 0.715 5.285 4.570 0.000 0.000 0.326 182 c C -0.144 173.999 174.090 0.089 0.000 1.258 182 c CA -0.116 56.282 56.329 0.115 0.000 1.676 182 c CB -0.212 42.265 42.510 -0.055 0.000 2.314 182 c HN 0.555 nan 8.230 nan 0.000 0.509 183 V N 6.504 126.497 119.914 0.131 0.000 2.482 183 V HA 0.385 4.505 4.120 0.000 0.000 0.295 183 V C -0.578 175.583 176.094 0.112 0.000 1.026 183 V CA -0.410 61.939 62.300 0.081 0.000 0.856 183 V CB 1.659 33.478 31.823 -0.006 0.000 1.001 183 V HN 0.825 nan 8.190 nan 0.000 0.424 184 D N 3.677 124.084 120.400 0.011 0.000 2.274 184 D HA 0.225 4.865 4.640 0.000 0.000 0.239 184 D C 1.099 177.400 176.300 0.001 0.000 1.104 184 D CA -0.475 53.525 54.000 0.001 0.000 0.840 184 D CB 1.594 42.391 40.800 -0.006 0.000 1.100 184 D HN 0.514 nan 8.370 nan 0.000 0.477 185 R N 3.328 123.827 120.500 -0.002 0.000 2.249 185 R HA -0.124 4.216 4.340 0.000 0.000 0.230 185 R C 0.864 177.157 176.300 -0.011 0.000 1.121 185 R CA 0.790 56.887 56.100 -0.006 0.000 0.997 185 R CB 0.210 30.502 30.300 -0.013 0.000 0.867 185 R HN 0.177 nan 8.270 nan 0.000 0.465 186 R N 0.487 120.980 120.500 -0.011 0.000 2.323 186 R HA 0.065 4.405 4.340 0.000 0.000 0.198 186 R C 0.249 176.541 176.300 -0.013 0.000 0.988 186 R CA 0.607 56.699 56.100 -0.013 0.000 1.041 186 R CB 0.175 30.468 30.300 -0.012 0.000 0.926 186 R HN 0.489 nan 8.270 nan 0.000 0.476 187 E N -1.013 119.180 120.200 -0.013 0.000 4.442 187 E HA 0.422 4.772 4.350 0.000 0.000 0.185 187 E C -0.916 175.673 176.600 -0.018 0.000 1.080 187 E CA -0.980 55.412 56.400 -0.014 0.000 0.993 187 E CB 0.739 30.432 29.700 -0.011 0.000 1.905 187 E HN -0.265 nan 8.360 nan 0.000 0.416 188 K N -0.556 119.832 120.400 -0.020 0.000 3.705 188 K HA 0.253 4.573 4.320 0.000 0.000 0.867 188 K C -1.583 175.027 176.600 0.017 0.000 1.938 188 K CA 0.286 56.571 56.287 -0.003 0.000 1.526 188 K CB -0.624 31.878 32.500 0.004 0.000 3.306 188 K HN 0.681 nan 8.250 nan 0.000 0.138 189 A N 0.701 123.543 122.820 0.037 0.000 2.522 189 A HA 0.724 5.044 4.320 0.000 0.000 0.294 189 A C -1.611 176.048 177.584 0.125 0.000 1.001 189 A CA -0.317 51.773 52.037 0.087 0.000 0.642 189 A CB 0.775 19.808 19.000 0.055 0.000 1.326 189 A HN 1.204 nan 8.150 nan 0.000 0.435 190 A N 0.245 123.172 122.820 0.179 0.000 2.351 190 A HA 0.819 5.139 4.320 0.000 0.000 0.257 190 A C -0.417 177.309 177.584 0.237 0.000 1.087 190 A CA 0.148 52.289 52.037 0.173 0.000 0.798 190 A CB 0.273 19.336 19.000 0.106 0.000 1.033 190 A HN 1.945 nan 8.150 nan 0.000 0.488 191 F N 0.172 120.138 119.950 0.026 0.000 2.980 191 F HA 0.484 5.011 4.527 0.000 0.000 0.335 191 F C 0.168 175.996 175.800 0.046 0.000 1.210 191 F CA -1.349 56.669 58.000 0.030 0.000 0.986 191 F CB 1.022 40.047 39.000 0.041 0.000 1.469 191 F HN 0.608 nan 8.300 nan 0.000 0.519 192 K N 1.000 120.928 120.400 -0.788 0.000 2.491 192 K HA 0.356 4.676 4.320 0.000 0.000 0.279 192 K C 0.648 177.144 176.600 -0.173 0.000 1.026 192 K CA 1.545 57.516 56.287 -0.528 0.000 1.070 192 K CB -0.342 31.689 32.500 -0.783 0.000 0.887 192 K HN 0.980 nan 8.250 nan 0.000 0.481 193 G N 3.796 112.574 108.800 -0.037 0.000 2.234 193 G HA2 -0.213 3.748 3.960 0.000 0.000 0.235 193 G HA3 -0.213 3.748 3.960 0.000 0.000 0.235 193 G C 0.451 175.431 174.900 0.133 0.000 0.997 193 G CA 0.259 45.397 45.100 0.064 0.000 0.623 193 G HN 0.763 nan 8.290 nan 0.000 0.514 194 D N 1.186 121.655 120.400 0.115 0.000 2.348 194 D HA 0.196 4.836 4.640 0.000 0.000 0.211 194 D C 1.331 177.704 176.300 0.122 0.000 0.998 194 D CA 0.726 54.812 54.000 0.142 0.000 0.873 194 D CB 0.089 40.966 40.800 0.127 0.000 0.925 194 D HN 0.383 nan 8.370 nan 0.000 0.524 195 S N -0.262 115.499 115.700 0.102 0.000 2.599 195 S HA 0.243 4.713 4.470 0.000 0.000 0.303 195 S C 1.622 176.264 174.600 0.071 0.000 1.267 195 S CA 0.846 59.110 58.200 0.108 0.000 1.055 195 S CB 0.795 64.127 63.200 0.221 0.000 0.790 195 S HN 0.490 nan 8.310 nan 0.000 0.500 196 G N 2.211 111.055 108.800 0.072 0.000 2.268 196 G HA2 -0.198 3.762 3.960 0.000 0.000 0.240 196 G HA3 -0.198 3.762 3.960 0.000 0.000 0.240 196 G C 0.454 175.531 174.900 0.294 0.000 1.010 196 G CA -0.008 45.158 45.100 0.110 0.000 0.618 196 G HN 1.166 nan 8.290 nan 0.000 0.516 197 G N 1.151 110.118 108.800 0.278 0.000 2.667 197 G HA2 0.558 4.518 3.960 0.000 0.000 0.250 197 G HA3 0.558 4.518 3.960 0.000 0.000 0.250 197 G C -1.893 173.172 174.900 0.275 0.000 1.212 197 G CA -0.038 45.257 45.100 0.325 0.000 0.874 197 G HN 0.428 nan 8.290 nan 0.000 0.561 198 P HA 0.331 nan 4.420 nan 0.000 0.287 198 P C -1.116 176.133 177.300 -0.085 0.000 1.270 198 P CA -0.713 62.154 63.100 -0.388 0.000 0.844 198 P CB 2.121 33.150 31.700 -1.119 0.000 1.068 199 L N 3.556 124.724 121.223 -0.091 0.000 2.294 199 L HA 0.332 4.672 4.340 0.000 0.000 0.283 199 L C -0.904 175.870 176.870 -0.161 0.000 1.015 199 L CA -0.579 54.180 54.840 -0.135 0.000 0.831 199 L CB 0.279 42.100 42.059 -0.397 0.000 1.217 199 L HN 0.127 nan 8.230 nan 0.000 0.420 200 L N 5.334 126.477 121.223 -0.133 0.000 2.265 200 L HA 0.390 4.731 4.340 0.000 0.000 0.288 200 L C -0.594 176.217 176.870 -0.098 0.000 1.058 200 L CA -0.132 54.642 54.840 -0.110 0.000 0.809 200 L CB 0.668 42.681 42.059 -0.077 0.000 1.179 200 L HN 0.672 nan 8.230 nan 0.000 0.429 201 c N 3.212 121.761 118.600 -0.085 0.000 2.322 201 c HA 0.370 4.940 4.570 0.000 0.000 0.324 201 c C 0.787 174.828 174.090 -0.081 0.000 1.249 201 c CA -0.823 55.414 56.329 -0.153 0.000 1.453 201 c CB 0.187 42.475 42.510 -0.371 0.000 2.145 201 c HN 0.932 nan 8.230 nan 0.000 0.466 202 N N 2.474 121.137 118.700 -0.061 0.000 2.754 202 N HA -0.204 4.536 4.740 0.000 0.000 0.248 202 N C 0.079 175.589 175.510 -0.000 0.000 1.093 202 N CA 1.324 54.359 53.050 -0.024 0.000 0.699 202 N CB -1.598 36.879 38.487 -0.017 0.000 1.016 202 N HN 0.956 nan 8.380 nan 0.000 0.552 203 N N -3.911 114.783 118.700 -0.009 0.000 2.753 203 N HA -0.200 4.540 4.740 0.000 0.000 0.251 203 N C -0.546 174.946 175.510 -0.030 0.000 1.097 203 N CA 1.338 54.383 53.050 -0.008 0.000 0.786 203 N CB -0.951 37.544 38.487 0.014 0.000 1.137 203 N HN 0.325 nan 8.380 nan 0.000 0.566 210 H N 0.900 119.927 119.070 -0.072 0.000 2.428 210 H HA 0.085 4.641 4.556 0.000 0.000 0.296 210 H C 1.294 176.651 175.328 0.049 0.000 1.062 210 H CA 1.798 57.842 56.048 -0.007 0.000 1.350 210 H CB 0.827 30.563 29.762 -0.044 0.000 1.403 210 H HN 0.703 nan 8.280 nan 0.000 0.533 211 G N -0.034 108.850 108.800 0.140 0.000 2.658 211 G HA2 0.559 4.519 3.960 0.000 0.000 0.292 211 G HA3 0.559 4.519 3.960 0.000 0.000 0.292 211 G C -1.168 173.936 174.900 0.340 0.000 1.320 211 G CA -0.599 44.642 45.100 0.234 0.000 0.933 211 G HN 0.042 nan 8.290 nan 0.000 0.476 212 I N 0.656 121.501 120.570 0.458 0.000 2.466 212 I HA 0.238 4.408 4.170 0.000 0.000 0.289 212 I C -0.060 176.243 176.117 0.311 0.000 1.026 212 I CA -1.006 60.547 61.300 0.421 0.000 1.078 212 I CB 2.328 40.519 38.000 0.318 0.000 1.249 212 I HN 0.097 nan 8.210 nan 0.000 0.429 213 V N 5.254 125.261 119.914 0.154 0.000 2.493 213 V HA -0.035 4.085 4.120 0.000 0.000 0.292 213 V C 0.880 176.912 176.094 -0.105 0.000 1.016 213 V CA 0.781 62.893 62.300 -0.314 0.000 1.097 213 V CB 0.921 32.637 31.823 -0.177 0.000 0.947 213 V HN 0.974 nan 8.190 nan 0.000 0.479 214 S N 3.926 119.523 115.700 -0.172 0.000 2.942 214 S HA 0.342 4.812 4.470 0.000 0.000 0.220 214 S C -0.115 174.590 174.600 0.175 0.000 0.945 214 S CA 0.555 58.829 58.200 0.122 0.000 0.851 214 S CB 0.388 63.697 63.200 0.181 0.000 0.820 214 S HN 0.881 nan 8.310 nan 0.000 0.624 215 Y N -1.787 118.391 120.300 -0.203 0.000 2.818 215 Y HA 0.725 5.275 4.550 0.000 0.000 0.341 215 Y C -0.368 175.382 175.900 -0.250 0.000 1.283 215 Y CA -0.651 57.325 58.100 -0.207 0.000 1.075 215 Y CB 0.508 38.843 38.460 -0.209 0.000 1.370 215 Y HN 0.414 nan 8.280 nan 0.000 0.448 216 G N 0.429 109.153 108.800 -0.127 0.000 2.490 216 G HA2 0.412 4.372 3.960 0.000 0.000 0.308 216 G HA3 0.412 4.372 3.960 0.000 0.000 0.308 216 G C -1.948 173.113 174.900 0.268 0.000 1.286 216 G CA -1.454 43.583 45.100 -0.105 0.000 0.825 216 G HN 0.627 nan 8.290 nan 0.000 0.479 217 K N 0.368 120.979 120.400 0.351 0.000 2.355 217 K HA 0.257 4.577 4.320 0.000 0.000 0.270 217 K C 1.682 178.446 176.600 0.274 0.000 1.003 217 K CA 0.493 56.959 56.287 0.298 0.000 0.957 217 K CB 1.173 33.795 32.500 0.204 0.000 0.939 217 K HN 0.558 nan 8.250 nan 0.000 0.482 218 S N -0.032 115.809 115.700 0.235 0.000 2.469 218 S HA -0.151 4.319 4.470 0.000 0.000 0.238 218 S C 1.740 176.540 174.600 0.333 0.000 0.998 218 S CA 1.353 59.710 58.200 0.262 0.000 0.957 218 S CB -0.272 63.026 63.200 0.164 0.000 0.764 218 S HN 0.656 nan 8.310 nan 0.000 0.514 219 S N 0.540 116.360 115.700 0.199 0.000 2.470 219 S HA 0.381 4.851 4.470 0.000 0.000 0.225 219 S C 1.790 176.333 174.600 -0.095 0.000 1.006 219 S CA 0.595 58.843 58.200 0.080 0.000 0.934 219 S CB -0.821 62.400 63.200 0.035 0.000 0.778 219 S HN 1.475 nan 8.310 nan 0.000 0.517 220 G N 0.401 109.191 108.800 -0.017 0.000 2.176 220 G HA2 -0.243 3.717 3.960 0.000 0.000 0.253 220 G HA3 -0.243 3.717 3.960 0.000 0.000 0.253 220 G C 0.181 175.000 174.900 -0.135 0.000 0.979 220 G CA 0.161 45.100 45.100 -0.268 0.000 0.641 220 G HN 0.599 nan 8.290 nan 0.000 0.530 225 P HA 0.217 nan 4.420 nan 0.000 0.267 225 P C -0.347 177.087 177.300 0.224 0.000 1.200 225 P CA 0.335 63.510 63.100 0.125 0.000 0.772 225 P CB 0.442 32.198 31.700 0.094 0.000 0.855 226 E N 0.202 120.489 120.200 0.145 0.000 2.378 226 E HA 0.625 4.975 4.350 0.000 0.000 0.265 226 E C -1.387 175.141 176.600 -0.120 0.000 0.932 226 E CA -1.173 55.208 56.400 -0.031 0.000 0.795 226 E CB 1.205 30.893 29.700 -0.020 0.000 1.296 226 E HN -0.025 nan 8.360 nan 0.000 0.438 227 V N 1.519 121.138 119.914 -0.493 0.000 2.435 227 V HA 0.441 4.561 4.120 0.000 0.000 0.290 227 V C -1.025 174.973 176.094 -0.160 0.000 1.030 227 V CA -0.529 61.581 62.300 -0.316 0.000 0.881 227 V CB 0.512 31.880 31.823 -0.758 0.000 0.983 227 V HN 0.521 nan 8.190 nan 0.000 0.445 228 F N 0.941 120.894 119.950 0.006 0.000 2.561 228 F HA 0.536 5.063 4.527 0.000 0.000 0.321 228 F C 0.739 176.602 175.800 0.105 0.000 1.065 228 F CA -0.607 57.433 58.000 0.066 0.000 0.934 228 F CB 2.053 41.099 39.000 0.077 0.000 1.215 228 F HN 0.326 nan 8.300 nan 0.000 0.471 229 T N 2.136 116.870 114.554 0.299 0.000 2.869 229 T HA 0.214 4.564 4.350 0.000 0.000 0.295 229 T C 0.119 174.996 174.700 0.295 0.000 0.987 229 T CA -0.477 61.768 62.100 0.241 0.000 1.109 229 T CB 0.420 69.363 68.868 0.126 0.000 0.932 229 T HN 0.395 nan 8.240 nan 0.000 0.518 230 R N 3.629 124.310 120.500 0.302 0.000 2.248 230 R HA 0.238 4.578 4.340 0.000 0.000 0.337 230 R C 1.064 177.572 176.300 0.345 0.000 1.106 230 R CA -0.264 55.995 56.100 0.264 0.000 0.959 230 R CB -0.033 30.365 30.300 0.164 0.000 1.075 230 R HN 0.516 nan 8.270 nan 0.000 0.480 231 V N 2.757 122.853 119.914 0.303 0.000 2.324 231 V HA -0.328 3.792 4.120 0.000 0.000 0.250 231 V C 2.218 178.463 176.094 0.252 0.000 1.060 231 V CA 2.433 64.925 62.300 0.320 0.000 1.042 231 V CB -0.475 31.492 31.823 0.240 0.000 0.650 231 V HN 0.907 nan 8.190 nan 0.000 0.450 232 S N -0.735 115.028 115.700 0.104 0.000 2.500 232 S HA -0.143 4.327 4.470 0.000 0.000 0.239 232 S C 1.733 176.328 174.600 -0.009 0.000 0.989 232 S CA 1.502 59.716 58.200 0.023 0.000 0.951 232 S CB -0.349 62.830 63.200 -0.035 0.000 0.759 232 S HN 0.530 nan 8.310 nan 0.000 0.523 233 S N 0.189 115.847 115.700 -0.070 0.000 2.575 233 S HA 0.371 4.841 4.470 0.000 0.000 0.215 233 S C 0.188 174.458 174.600 -0.549 0.000 0.966 233 S CA -0.143 57.850 58.200 -0.345 0.000 0.911 233 S CB -0.224 62.651 63.200 -0.541 0.000 0.780 233 S HN 0.639 nan 8.310 nan 0.000 0.514 234 F N 0.304 120.317 119.950 0.105 0.000 2.683 234 F HA 0.369 4.896 4.527 0.000 0.000 0.306 234 F C 1.377 177.316 175.800 0.232 0.000 1.102 234 F CA -0.334 57.791 58.000 0.207 0.000 1.244 234 F CB -0.001 39.155 39.000 0.261 0.000 1.029 234 F HN 0.071 nan 8.300 nan 0.000 0.545 235 L N 1.225 122.580 121.223 0.219 0.000 2.013 235 L HA -0.138 4.202 4.340 0.000 0.000 0.212 235 L C -0.242 176.697 176.870 0.115 0.000 1.073 235 L CA 2.341 57.264 54.840 0.138 0.000 0.753 235 L CB -2.091 40.004 42.059 0.060 0.000 0.890 235 L HN 0.065 nan 8.230 nan 0.000 0.432 236 P HA -0.231 nan 4.420 nan 0.000 0.214 236 P C 1.513 178.890 177.300 0.128 0.000 1.163 236 P CA 1.499 64.657 63.100 0.096 0.000 0.889 236 P CB -0.262 31.496 31.700 0.096 0.000 0.790 237 W N 0.331 121.663 121.300 0.054 0.000 2.358 237 W HA -0.138 4.522 4.660 0.000 0.000 0.303 237 W C 1.963 178.476 176.519 -0.010 0.000 1.208 237 W CA 1.336 58.704 57.345 0.039 0.000 1.274 237 W CB -0.911 28.626 29.460 0.128 0.000 1.138 237 W HN -0.195 nan 8.180 nan 0.000 0.515 238 I N 0.482 121.004 120.570 -0.080 0.000 2.179 238 I HA -0.315 3.855 4.170 0.000 0.000 0.242 238 I C 2.551 178.424 176.117 -0.407 0.000 1.088 238 I CA 1.424 62.487 61.300 -0.395 0.000 1.357 238 I CB -0.635 37.310 38.000 -0.092 0.000 1.051 238 I HN -0.109 nan 8.210 nan 0.000 0.409 239 R N 0.616 120.990 120.500 -0.211 0.000 2.082 239 R HA -0.147 4.193 4.340 0.000 0.000 0.234 239 R C 2.397 178.560 176.300 -0.228 0.000 1.136 239 R CA 2.224 58.216 56.100 -0.181 0.000 0.935 239 R CB -1.172 29.076 30.300 -0.086 0.000 0.842 239 R HN 0.244 nan 8.270 nan 0.000 0.430 240 T N -0.172 114.260 114.554 -0.202 0.000 2.635 240 T HA -0.179 4.171 4.350 0.000 0.000 0.267 240 T C 1.750 176.280 174.700 -0.283 0.000 1.040 240 T CA 2.182 64.168 62.100 -0.189 0.000 1.156 240 T CB -0.537 68.256 68.868 -0.124 0.000 0.863 240 T HN 0.392 nan 8.240 nan 0.000 0.430 241 T N 2.043 116.302 114.554 -0.492 0.000 2.803 241 T HA -0.008 4.342 4.350 0.000 0.000 0.269 241 T C 1.927 176.325 174.700 -0.504 0.000 1.052 241 T CA 1.084 62.858 62.100 -0.543 0.000 1.136 241 T CB -0.269 68.040 68.868 -0.932 0.000 0.864 241 T HN 0.366 nan 8.240 nan 0.000 0.467 242 M N 0.387 119.618 119.600 -0.615 0.000 2.476 242 M HA 0.152 4.632 4.480 0.000 0.000 0.262 242 M C 1.503 177.681 176.300 -0.204 0.000 1.111 242 M CA 0.475 55.397 55.300 -0.631 0.000 1.127 242 M CB -0.051 32.120 32.600 -0.714 0.000 1.376 242 M HN -0.064 nan 8.290 nan 0.000 0.465 243 R N 2.492 122.887 120.500 -0.175 0.000 4.860 243 R HA 0.074 4.414 4.340 0.000 0.000 0.191 243 R C -0.120 176.151 176.300 -0.047 0.000 1.936 243 R CA -0.143 55.906 56.100 -0.084 0.000 1.609 243 R CB -0.709 29.540 30.300 -0.084 0.000 1.392 243 R HN 0.233 nan 8.270 nan 0.000 0.844 244 S N 0.000 115.697 115.700 -0.005 0.000 2.498 244 S HA 0.000 4.470 4.470 0.000 0.000 0.327 244 S CA 0.000 58.212 58.200 0.020 0.000 1.107 244 S CB 0.000 63.243 63.200 0.072 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517