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 1ygc_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVGGKVcPKG EcPWQVLLLV XNGAQLcGGT LINTIWVVSA AHcFNWRNLI DATA SEQUENCE AVLGEHDLSE HDGDEQSRRV AQVIIPSTYV PGTTNHDIAL LRLHQPVVLT DATA SEQUENCE DHVVPLCLPE RTFVXXXXRF SLVSGWGQLL DRXGATALEL MVLNVPRLMT DATA SEQUENCE QDcLPXXXXN ITEYMFcAYS DGKDScKGDS GGPHATHYRG TWYLTGIVSW DATA SEQUENCE GQXGcTVGHF GVYTRVSQYI EWLQKLMRSE PRPGVLLRAP FP 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 0.000 176.141 176.117 0.040 0.000 1.063 16 I CA 0.000 61.328 61.300 0.047 0.000 1.566 16 I CB 0.000 38.013 38.000 0.021 0.000 1.214 17 V N 4.179 124.124 119.914 0.051 0.000 2.394 17 V HA 0.683 4.803 4.120 -0.000 0.000 0.282 17 V C 1.153 177.265 176.094 0.030 0.000 1.031 17 V CA 0.491 62.813 62.300 0.036 0.000 0.881 17 V CB 1.192 33.037 31.823 0.037 0.000 0.982 17 V HN 1.148 nan 8.190 nan 0.000 0.451 18 G N 3.511 112.316 108.800 0.009 0.000 2.153 18 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.252 18 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.252 18 G C 0.487 175.382 174.900 -0.008 0.000 0.994 18 G CA 0.343 45.436 45.100 -0.011 0.000 0.698 18 G HN 1.282 nan 8.290 nan 0.000 0.521 19 G N -0.452 108.352 108.800 0.007 0.000 2.849 19 G HA2 0.844 4.804 3.960 -0.000 0.000 0.174 19 G HA3 0.844 4.804 3.960 -0.000 0.000 0.174 19 G C 0.035 174.931 174.900 -0.007 0.000 1.370 19 G CA 0.119 45.224 45.100 0.008 0.000 1.040 19 G HN 1.148 nan 8.290 nan 0.000 0.582 20 K N -2.019 118.373 120.400 -0.013 0.000 2.522 20 K HA 0.594 4.913 4.320 -0.000 0.000 0.275 20 K C -1.402 175.181 176.600 -0.028 0.000 1.006 20 K CA -0.846 55.430 56.287 -0.017 0.000 0.890 20 K CB 1.614 34.105 32.500 -0.015 0.000 1.475 20 K HN 0.227 nan 8.250 nan 0.000 0.441 21 V N 1.280 121.183 119.914 -0.018 0.000 2.529 21 V HA -0.033 4.086 4.120 -0.000 0.000 0.292 21 V C 0.251 176.341 176.094 -0.005 0.000 1.028 21 V CA -0.559 61.734 62.300 -0.011 0.000 1.074 21 V CB 0.703 32.544 31.823 0.031 0.000 0.958 21 V HN 0.816 nan 8.190 nan 0.000 0.481 22 c N 9.188 127.774 118.600 -0.023 0.000 2.555 22 c HA 0.331 4.901 4.570 -0.000 0.000 0.385 22 c C -1.891 172.204 174.090 0.008 0.000 1.296 22 c CA -1.741 54.559 56.329 -0.048 0.000 1.757 22 c CB -0.271 42.169 42.510 -0.117 0.000 2.445 22 c HN 0.771 nan 8.230 nan 0.000 0.571 23 P HA -0.012 nan 4.420 nan 0.000 0.262 23 P C -0.449 176.729 177.300 -0.204 0.000 1.182 23 P CA 0.371 63.417 63.100 -0.091 0.000 0.761 23 P CB 0.371 32.018 31.700 -0.088 0.000 0.795 24 K N 3.229 123.358 120.400 -0.453 0.000 2.477 24 K HA -0.035 4.285 4.320 -0.000 0.000 0.275 24 K C 1.206 177.691 176.600 -0.192 0.000 1.054 24 K CA 1.397 57.329 56.287 -0.592 0.000 1.135 24 K CB -0.931 31.148 32.500 -0.700 0.000 0.854 24 K HN 0.827 nan 8.250 nan 0.000 0.484 25 G N 3.776 112.515 108.800 -0.101 0.000 2.213 25 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.236 25 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.236 25 G C 0.539 175.277 174.900 -0.270 0.000 0.991 25 G CA 0.347 45.373 45.100 -0.123 0.000 0.629 25 G HN 0.767 nan 8.290 nan 0.000 0.517 26 E N -0.879 119.161 120.200 -0.266 0.000 2.489 26 E HA 0.214 4.564 4.350 -0.000 0.000 0.193 26 E C 0.457 176.753 176.600 -0.507 0.000 1.057 26 E CA 0.578 56.781 56.400 -0.329 0.000 0.866 26 E CB 0.215 29.780 29.700 -0.226 0.000 0.916 26 E HN 0.436 nan 8.360 nan 0.000 0.500 27 c N 1.781 120.063 118.600 -0.530 0.000 3.290 27 c HA 0.193 4.763 4.570 -0.000 0.000 0.206 27 c C -1.274 172.341 174.090 -0.792 0.000 1.639 27 c CA -1.066 54.825 56.329 -0.729 0.000 1.408 27 c CB 0.146 42.421 42.510 -0.392 0.000 2.197 27 c HN 0.300 nan 8.230 nan 0.000 0.508 28 P HA -0.119 nan 4.420 nan 0.000 0.223 28 P C 0.794 177.917 177.300 -0.295 0.000 1.144 28 P CA 1.468 64.250 63.100 -0.530 0.000 0.783 28 P CB 0.004 31.426 31.700 -0.464 0.000 0.771 29 W N -0.558 120.753 121.300 0.017 0.000 3.197 29 W HA 0.383 5.043 4.660 0.000 0.000 0.274 29 W C 0.762 177.332 176.519 0.085 0.000 1.297 29 W CA -0.650 56.728 57.345 0.055 0.000 1.662 29 W CB -1.565 27.925 29.460 0.050 0.000 1.106 29 W HN -0.123 nan 8.180 nan 0.000 0.663 30 Q N 2.184 122.065 119.800 0.135 0.000 2.300 30 Q HA 0.289 4.629 4.340 -0.000 0.000 0.280 30 Q C -0.665 175.500 176.000 0.274 0.000 1.033 30 Q CA 0.250 56.169 55.803 0.193 0.000 0.903 30 Q CB 0.941 29.692 28.738 0.021 0.000 1.195 30 Q HN 0.107 nan 8.270 nan 0.000 0.386 31 V N 5.036 125.139 119.914 0.316 0.000 2.628 31 V HA 0.487 4.606 4.120 -0.000 0.000 0.306 31 V C -0.981 175.332 176.094 0.365 0.000 1.045 31 V CA -1.039 61.440 62.300 0.299 0.000 0.905 31 V CB 1.697 33.662 31.823 0.236 0.000 0.997 31 V HN 0.774 nan 8.190 nan 0.000 0.436 32 L N 5.342 126.700 121.223 0.225 0.000 2.305 32 L HA 0.630 4.970 4.340 -0.000 0.000 0.284 32 L C -0.863 176.025 176.870 0.031 0.000 1.013 32 L CA 0.059 54.931 54.840 0.054 0.000 0.819 32 L CB 1.163 42.977 42.059 -0.409 0.000 1.227 32 L HN 0.543 nan 8.230 nan 0.000 0.417 33 L N 6.225 127.479 121.223 0.052 0.000 2.295 33 L HA 0.564 4.904 4.340 -0.000 0.000 0.285 33 L C -0.740 176.131 176.870 0.001 0.000 1.035 33 L CA -0.513 54.362 54.840 0.059 0.000 0.806 33 L CB 1.482 43.602 42.059 0.100 0.000 1.214 33 L HN 0.559 nan 8.230 nan 0.000 0.426 34 L N 3.559 124.785 121.223 0.004 0.000 2.370 34 L HA 0.754 5.094 4.340 -0.000 0.000 0.266 34 L C -0.481 176.388 176.870 -0.003 0.000 1.002 34 L CA -0.739 54.087 54.840 -0.024 0.000 0.818 34 L CB 2.350 44.382 42.059 -0.044 0.000 1.325 34 L HN 0.290 nan 8.230 nan 0.000 0.418 38 G N 0.184 108.962 108.800 -0.037 0.000 2.212 38 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.266 38 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.266 38 G C 0.281 175.148 174.900 -0.056 0.000 0.978 38 G CA 0.268 45.341 45.100 -0.046 0.000 0.632 38 G HN 0.647 nan 8.290 nan 0.000 0.537 39 A N 0.017 122.807 122.820 -0.051 0.000 2.310 39 A HA 0.729 5.049 4.320 -0.000 0.000 0.299 39 A C 0.507 178.054 177.584 -0.061 0.000 1.147 39 A CA 0.481 52.486 52.037 -0.055 0.000 0.818 39 A CB 0.655 19.628 19.000 -0.045 0.000 1.096 39 A HN 0.712 nan 8.150 nan 0.000 0.495 40 Q N 1.047 120.805 119.800 -0.070 0.000 2.274 40 Q HA 0.180 4.520 4.340 -0.000 0.000 0.280 40 Q C 0.106 176.078 176.000 -0.046 0.000 1.047 40 Q CA 0.081 55.841 55.803 -0.071 0.000 0.907 40 Q CB 0.443 29.140 28.738 -0.068 0.000 1.171 40 Q HN 0.767 nan 8.270 nan 0.000 0.381 41 L N 4.158 125.353 121.223 -0.047 0.000 2.519 41 L HA 0.380 4.720 4.340 -0.000 0.000 0.194 41 L C -0.476 176.353 176.870 -0.068 0.000 1.072 41 L CA 0.778 55.578 54.840 -0.066 0.000 0.845 41 L CB 1.068 43.073 42.059 -0.090 0.000 1.138 41 L HN 0.790 nan 8.230 nan 0.000 0.487 42 c N -2.066 116.510 118.600 -0.040 0.000 3.249 42 c HA 0.690 5.260 4.570 -0.000 0.000 0.350 42 c C 0.313 174.454 174.090 0.084 0.000 1.431 42 c CA -0.661 55.659 56.329 -0.016 0.000 1.209 42 c CB 0.863 43.284 42.510 -0.149 0.000 1.546 42 c HN 0.533 nan 8.230 nan 0.000 0.450 43 G N -0.488 108.387 108.800 0.123 0.000 2.552 43 G HA2 0.808 4.768 3.960 -0.000 0.000 0.318 43 G HA3 0.808 4.768 3.960 -0.000 0.000 0.318 43 G C -0.354 174.656 174.900 0.183 0.000 1.240 43 G CA 0.220 45.448 45.100 0.214 0.000 1.002 43 G HN 1.508 nan 8.290 nan 0.000 0.493 44 G N -2.204 106.731 108.800 0.225 0.000 2.559 44 G HA2 0.552 4.512 3.960 -0.000 0.000 0.291 44 G HA3 0.552 4.512 3.960 -0.000 0.000 0.291 44 G C -1.449 173.596 174.900 0.243 0.000 1.424 44 G CA -0.368 44.865 45.100 0.221 0.000 0.786 44 G HN 0.703 nan 8.290 nan 0.000 0.485 45 T N 0.684 115.381 114.554 0.238 0.000 2.881 45 T HA 0.450 4.800 4.350 -0.000 0.000 0.291 45 T C -0.704 174.144 174.700 0.248 0.000 0.990 45 T CA -0.344 61.910 62.100 0.257 0.000 0.976 45 T CB 1.622 70.620 68.868 0.216 0.000 0.970 45 T HN 0.569 nan 8.240 nan 0.000 0.438 46 L N 5.444 126.832 121.223 0.276 0.000 2.360 46 L HA 0.463 4.803 4.340 -0.000 0.000 0.276 46 L C 0.898 177.908 176.870 0.233 0.000 1.121 46 L CA 0.133 55.123 54.840 0.250 0.000 0.845 46 L CB 0.115 42.322 42.059 0.246 0.000 1.143 46 L HN 0.788 nan 8.230 nan 0.000 0.452 47 I N 0.756 121.459 120.570 0.220 0.000 4.181 47 I HA 0.444 4.614 4.170 -0.000 0.000 0.331 47 I C -0.139 176.089 176.117 0.184 0.000 1.312 47 I CA -0.201 61.207 61.300 0.181 0.000 1.146 47 I CB -0.062 38.033 38.000 0.159 0.000 1.074 47 I HN 0.707 nan 8.210 nan 0.000 0.402 48 N N -0.620 118.212 118.700 0.220 0.000 3.378 48 N HA 0.095 4.835 4.740 -0.000 0.000 0.294 48 N C 0.579 176.195 175.510 0.177 0.000 1.544 48 N CA 0.010 53.180 53.050 0.200 0.000 0.872 48 N CB 0.259 38.884 38.487 0.230 0.000 1.670 48 N HN -0.053 nan 8.380 nan 0.000 0.551 49 T N -2.696 111.938 114.554 0.133 0.000 3.007 49 T HA 0.037 4.387 4.350 -0.000 0.000 0.270 49 T C 1.042 175.756 174.700 0.024 0.000 1.107 49 T CA 1.123 63.270 62.100 0.079 0.000 1.118 49 T CB -0.380 68.520 68.868 0.054 0.000 0.889 49 T HN 0.516 nan 8.240 nan 0.000 0.506 50 I N -1.544 119.018 120.570 -0.015 0.000 4.442 50 I HA 0.398 4.568 4.170 -0.000 0.000 0.331 50 I C -0.910 174.991 176.117 -0.360 0.000 1.364 50 I CA -0.933 60.231 61.300 -0.226 0.000 1.207 50 I CB 0.793 38.570 38.000 -0.372 0.000 1.298 50 I HN 0.179 nan 8.210 nan 0.000 0.463 51 W N 0.634 121.963 121.300 0.049 0.000 2.632 51 W HA 0.614 5.274 4.660 -0.000 0.000 0.328 51 W C -0.732 175.833 176.519 0.078 0.000 1.044 51 W CA -0.736 56.639 57.345 0.050 0.000 1.225 51 W CB 1.699 31.182 29.460 0.038 0.000 1.396 51 W HN -0.412 nan 8.180 nan 0.000 0.499 52 V N 3.706 123.830 119.914 0.351 0.000 2.656 52 V HA 0.482 4.602 4.120 -0.000 0.000 0.307 52 V C -0.601 175.650 176.094 0.261 0.000 1.051 52 V CA -1.101 61.358 62.300 0.265 0.000 0.893 52 V CB 1.887 33.837 31.823 0.212 0.000 0.999 52 V HN 0.273 nan 8.190 nan 0.000 0.426 53 V N 3.435 123.487 119.914 0.231 0.000 2.435 53 V HA 0.742 4.862 4.120 -0.000 0.000 0.290 53 V C 0.198 176.414 176.094 0.203 0.000 1.030 53 V CA 0.178 62.602 62.300 0.207 0.000 0.881 53 V CB 1.675 33.609 31.823 0.185 0.000 0.983 53 V HN 0.972 nan 8.190 nan 0.000 0.445 54 S N 2.763 118.584 115.700 0.201 0.000 2.998 54 S HA 0.901 5.371 4.470 -0.000 0.000 0.321 54 S C -0.726 173.950 174.600 0.126 0.000 1.171 54 S CA 0.084 58.399 58.200 0.192 0.000 0.882 54 S CB 1.756 65.132 63.200 0.294 0.000 1.301 54 S HN 1.081 nan 8.310 nan 0.000 0.629 55 A N 0.454 123.300 122.820 0.044 0.000 2.317 55 A HA 0.777 5.097 4.320 -0.000 0.000 0.327 55 A C 0.996 178.528 177.584 -0.087 0.000 1.178 55 A CA 0.069 52.063 52.037 -0.072 0.000 0.817 55 A CB 0.761 19.647 19.000 -0.191 0.000 1.189 55 A HN 1.256 nan 8.150 nan 0.000 0.489 56 A N 1.338 124.056 122.820 -0.170 0.000 1.940 56 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 56 A C 1.810 179.260 177.584 -0.225 0.000 1.176 56 A CA 1.925 53.794 52.037 -0.279 0.000 0.631 56 A CB -1.093 17.287 19.000 -1.033 0.000 0.814 56 A HN 1.129 nan 8.150 nan 0.000 0.446 57 H N -1.541 117.402 119.070 -0.211 0.000 2.518 57 H HA -0.105 4.451 4.556 -0.000 0.000 0.289 57 H C 1.789 177.066 175.328 -0.085 0.000 1.051 57 H CA 1.402 57.454 56.048 0.007 0.000 1.280 57 H CB -0.858 28.953 29.762 0.081 0.000 1.380 57 H HN 0.424 nan 8.280 nan 0.000 0.566 58 c N 0.801 119.002 118.600 -0.665 0.000 2.419 58 c HA 0.032 4.602 4.570 -0.000 0.000 0.283 58 c C 0.687 174.261 174.090 -0.860 0.000 1.373 58 c CA 0.144 55.971 56.329 -0.837 0.000 1.781 58 c CB -1.421 40.398 42.510 -1.152 0.000 1.886 58 c HN 0.304 nan 8.230 nan 0.000 0.520 59 F N 0.296 120.259 119.950 0.022 0.000 2.470 59 F HA 0.291 4.818 4.527 0.000 0.000 0.329 59 F C 0.574 176.432 175.800 0.096 0.000 1.072 59 F CA -1.286 56.765 58.000 0.085 0.000 0.989 59 F CB -0.006 39.160 39.000 0.277 0.000 1.193 59 F HN -0.104 nan 8.300 nan 0.000 0.481 60 N N 1.639 120.166 118.700 -0.288 0.000 2.068 60 N HA -0.200 4.540 4.740 -0.000 0.000 0.290 60 N C 0.419 175.814 175.510 -0.192 0.000 1.372 60 N CA 0.434 53.381 53.050 -0.171 0.000 0.863 60 N CB 0.178 38.625 38.487 -0.067 0.000 1.174 60 N HN 0.666 nan 8.380 nan 0.000 0.494 61 W N 3.326 124.641 121.300 0.024 0.000 2.421 61 W HA -0.094 4.566 4.660 -0.000 0.000 0.270 61 W C 1.863 178.385 176.519 0.005 0.000 1.233 61 W CA 0.046 57.404 57.345 0.022 0.000 1.226 61 W CB 0.034 29.497 29.460 0.005 0.000 1.121 61 W HN 0.536 nan 8.180 nan 0.000 0.579 62 R N 0.310 120.909 120.500 0.164 0.000 2.280 62 R HA -0.048 4.292 4.340 -0.000 0.000 0.207 62 R C 1.160 177.483 176.300 0.040 0.000 1.043 62 R CA 0.852 57.000 56.100 0.080 0.000 1.006 62 R CB -0.839 29.489 30.300 0.046 0.000 0.885 62 R HN 0.135 nan 8.270 nan 0.000 0.467 63 N N 0.028 118.745 118.700 0.029 0.000 2.336 63 N HA 0.010 4.750 4.740 -0.000 0.000 0.189 63 N C -0.375 175.150 175.510 0.024 0.000 1.113 63 N CA 0.028 53.081 53.050 0.005 0.000 0.858 63 N CB 0.221 38.692 38.487 -0.026 0.000 0.970 63 N HN 0.106 nan 8.380 nan 0.000 0.471 64 L N 1.919 123.185 121.223 0.071 0.000 2.281 64 L HA 0.360 4.700 4.340 -0.000 0.000 0.285 64 L C -0.700 176.224 176.870 0.089 0.000 1.074 64 L CA -0.058 54.849 54.840 0.110 0.000 0.817 64 L CB 0.400 42.592 42.059 0.222 0.000 1.168 64 L HN -0.122 nan 8.230 nan 0.000 0.434 65 I N 4.695 125.307 120.570 0.070 0.000 2.608 65 I HA 0.582 4.752 4.170 -0.000 0.000 0.295 65 I C -0.160 175.994 176.117 0.063 0.000 1.049 65 I CA -0.674 60.657 61.300 0.052 0.000 1.063 65 I CB 1.673 39.685 38.000 0.019 0.000 1.248 65 I HN 0.718 nan 8.210 nan 0.000 0.424 66 A N 6.171 129.031 122.820 0.067 0.000 2.318 66 A HA 0.782 5.102 4.320 -0.000 0.000 0.324 66 A C -0.804 176.815 177.584 0.058 0.000 1.170 66 A CA -0.486 51.599 52.037 0.079 0.000 0.810 66 A CB 1.237 20.297 19.000 0.101 0.000 1.198 66 A HN 0.404 nan 8.150 nan 0.000 0.484 67 V N 3.645 123.589 119.914 0.050 0.000 2.448 67 V HA 0.467 4.587 4.120 -0.000 0.000 0.295 67 V C -0.395 175.748 176.094 0.082 0.000 1.025 67 V CA -0.292 62.031 62.300 0.038 0.000 0.859 67 V CB 1.137 32.945 31.823 -0.025 0.000 0.988 67 V HN 0.810 nan 8.190 nan 0.000 0.431 68 L N 2.881 124.158 121.223 0.091 0.000 2.322 68 L HA 0.841 5.181 4.340 -0.000 0.000 0.269 68 L C 1.163 178.098 176.870 0.108 0.000 1.012 68 L CA 0.501 55.413 54.840 0.120 0.000 0.815 68 L CB 1.723 43.849 42.059 0.113 0.000 1.295 68 L HN 0.881 nan 8.230 nan 0.000 0.438 69 G N 0.627 109.503 108.800 0.126 0.000 2.155 69 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.257 69 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.257 69 G C 0.100 175.072 174.900 0.120 0.000 0.983 69 G CA 0.326 45.493 45.100 0.113 0.000 0.676 69 G HN 0.579 nan 8.290 nan 0.000 0.528 70 E N -0.666 119.647 120.200 0.188 0.000 2.343 70 E HA 0.620 4.970 4.350 -0.000 0.000 0.269 70 E C 0.804 177.674 176.600 0.449 0.000 1.047 70 E CA -0.163 56.369 56.400 0.221 0.000 0.874 70 E CB 0.713 30.463 29.700 0.083 0.000 1.033 70 E HN 0.491 nan 8.360 nan 0.000 0.409 71 H N 1.530 120.764 119.070 0.274 0.000 1.785 71 H HA 0.263 4.819 4.556 -0.000 0.000 0.156 71 H C -0.888 174.649 175.328 0.348 0.000 1.015 71 H CA 0.151 56.379 56.048 0.300 0.000 1.056 71 H CB 0.396 30.222 29.762 0.106 0.000 0.903 71 H HN 0.464 nan 8.280 nan 0.000 0.313 72 D N 1.235 121.668 120.400 0.055 0.000 2.392 72 D HA 0.144 4.784 4.640 -0.000 0.000 0.228 72 D C 0.928 177.228 176.300 -0.001 0.000 1.074 72 D CA -0.268 53.723 54.000 -0.015 0.000 0.838 72 D CB 1.207 42.034 40.800 0.044 0.000 1.067 72 D HN 0.460 nan 8.370 nan 0.000 0.511 73 L N 2.600 123.799 121.223 -0.041 0.000 2.456 73 L HA -0.103 4.237 4.340 -0.000 0.000 0.224 73 L C 2.121 178.958 176.870 -0.055 0.000 1.148 73 L CA 0.699 55.472 54.840 -0.111 0.000 0.825 73 L CB -0.361 41.589 42.059 -0.183 0.000 0.937 73 L HN 0.345 nan 8.230 nan 0.000 0.450 74 S N -0.709 114.979 115.700 -0.020 0.000 2.501 74 S HA -0.001 4.469 4.470 -0.000 0.000 0.220 74 S C 0.565 175.170 174.600 0.008 0.000 0.997 74 S CA -0.342 57.853 58.200 -0.007 0.000 0.919 74 S CB -0.080 63.120 63.200 0.000 0.000 0.778 74 S HN 0.630 nan 8.310 nan 0.000 0.523 75 E N -0.069 120.142 120.200 0.019 0.000 2.367 75 E HA 0.363 4.713 4.350 -0.000 0.000 0.273 75 E C -1.271 175.369 176.600 0.066 0.000 0.903 75 E CA -1.032 55.392 56.400 0.040 0.000 0.764 75 E CB 0.816 30.535 29.700 0.031 0.000 1.252 75 E HN 0.308 nan 8.360 nan 0.000 0.446 76 H N 2.064 121.125 119.070 -0.015 0.000 2.519 76 H HA 0.132 4.688 4.556 -0.000 0.000 0.316 76 H C -0.868 174.449 175.328 -0.017 0.000 1.065 76 H CA -0.378 55.659 56.048 -0.018 0.000 1.264 76 H CB 1.364 31.113 29.762 -0.021 0.000 1.413 76 H HN 0.788 nan 8.280 nan 0.000 0.465 77 D N 2.719 122.858 120.400 -0.435 0.000 2.433 77 D HA 0.130 4.770 4.640 -0.000 0.000 0.211 77 D C 1.453 177.510 176.300 -0.406 0.000 1.114 77 D CA 0.373 54.184 54.000 -0.314 0.000 0.837 77 D CB 0.430 41.120 40.800 -0.182 0.000 0.984 77 D HN 0.870 nan 8.370 nan 0.000 0.505 78 G N 0.626 108.958 108.800 -0.780 0.000 2.195 78 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.246 78 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.246 78 G C 0.720 175.484 174.900 -0.227 0.000 0.984 78 G CA 0.338 45.201 45.100 -0.395 0.000 0.633 78 G HN 0.351 nan 8.290 nan 0.000 0.525 79 D N 0.894 121.138 120.400 -0.261 0.000 2.354 79 D HA 0.182 4.822 4.640 -0.000 0.000 0.209 79 D C 0.928 177.182 176.300 -0.076 0.000 1.015 79 D CA 0.474 54.371 54.000 -0.171 0.000 0.867 79 D CB 0.208 40.808 40.800 -0.333 0.000 0.933 79 D HN 0.615 nan 8.370 nan 0.000 0.520 80 E N 1.048 121.195 120.200 -0.087 0.000 2.360 80 E HA 0.213 4.563 4.350 -0.000 0.000 0.269 80 E C -0.040 176.590 176.600 0.050 0.000 1.022 80 E CA 0.303 56.706 56.400 0.005 0.000 0.887 80 E CB 0.763 30.482 29.700 0.032 0.000 0.990 80 E HN 0.022 nan 8.360 nan 0.000 0.426 81 Q N 1.301 121.135 119.800 0.057 0.000 2.292 81 Q HA 0.399 4.739 4.340 -0.000 0.000 0.270 81 Q C -1.218 174.815 176.000 0.055 0.000 1.024 81 Q CA -0.749 55.090 55.803 0.059 0.000 0.768 81 Q CB 2.006 30.777 28.738 0.056 0.000 1.250 81 Q HN 0.633 nan 8.270 nan 0.000 0.447 82 S N 2.780 118.510 115.700 0.049 0.000 2.509 82 S HA 0.756 5.226 4.470 -0.000 0.000 0.297 82 S C -0.419 174.206 174.600 0.041 0.000 1.118 82 S CA -0.944 57.279 58.200 0.039 0.000 1.074 82 S CB 1.761 64.977 63.200 0.026 0.000 1.038 82 S HN 0.438 nan 8.310 nan 0.000 0.498 83 R N 1.216 121.743 120.500 0.044 0.000 2.651 83 R HA 0.447 4.787 4.340 -0.000 0.000 0.278 83 R C -0.604 175.724 176.300 0.048 0.000 1.010 83 R CA -0.650 55.480 56.100 0.051 0.000 0.896 83 R CB 1.826 32.156 30.300 0.049 0.000 1.211 83 R HN 0.746 nan 8.270 nan 0.000 0.456 84 R N 0.376 120.904 120.500 0.046 0.000 2.615 84 R HA 0.346 4.686 4.340 -0.000 0.000 0.270 84 R C -0.128 176.195 176.300 0.039 0.000 1.081 84 R CA -0.474 55.635 56.100 0.015 0.000 1.154 84 R CB 0.725 30.976 30.300 -0.082 0.000 1.063 84 R HN 0.175 nan 8.270 nan 0.000 0.519 85 V N 2.508 122.445 119.914 0.038 0.000 2.364 85 V HA 0.153 4.273 4.120 -0.000 0.000 0.272 85 V C 0.810 176.905 176.094 0.002 0.000 1.036 85 V CA 0.073 62.392 62.300 0.032 0.000 0.880 85 V CB 1.083 32.949 31.823 0.072 0.000 0.991 85 V HN 1.003 nan 8.190 nan 0.000 0.460 86 A N 4.318 127.126 122.820 -0.021 0.000 2.072 86 A HA 0.175 4.495 4.320 -0.000 0.000 0.216 86 A C 0.842 178.372 177.584 -0.091 0.000 1.156 86 A CA 0.650 52.669 52.037 -0.029 0.000 0.701 86 A CB 0.137 19.142 19.000 0.007 0.000 0.816 86 A HN 0.744 nan 8.150 nan 0.000 0.458 87 Q N -1.563 118.163 119.800 -0.124 0.000 2.386 87 Q HA 0.533 4.873 4.340 -0.000 0.000 0.274 87 Q C -2.163 173.725 176.000 -0.186 0.000 1.011 87 Q CA -0.290 55.414 55.803 -0.165 0.000 0.867 87 Q CB 2.313 30.991 28.738 -0.100 0.000 1.409 87 Q HN 0.029 nan 8.270 nan 0.000 0.395 88 V N 5.140 124.863 119.914 -0.318 0.000 2.409 88 V HA 0.524 4.644 4.120 -0.000 0.000 0.290 88 V C -0.624 175.311 176.094 -0.266 0.000 1.017 88 V CA -0.425 61.645 62.300 -0.382 0.000 0.841 88 V CB 1.355 32.767 31.823 -0.684 0.000 1.003 88 V HN 0.698 nan 8.190 nan 0.000 0.426 89 I N 6.150 126.658 120.570 -0.102 0.000 2.354 89 I HA 0.555 4.725 4.170 -0.000 0.000 0.292 89 I C -0.500 175.717 176.117 0.167 0.000 0.989 89 I CA -0.348 60.955 61.300 0.006 0.000 1.188 89 I CB 1.640 39.623 38.000 -0.029 0.000 1.342 89 I HN 0.405 nan 8.210 nan 0.000 0.457 90 I N 7.299 127.997 120.570 0.214 0.000 2.608 90 I HA 0.400 4.570 4.170 -0.000 0.000 0.295 90 I C -2.415 173.890 176.117 0.314 0.000 1.049 90 I CA -2.283 59.154 61.300 0.228 0.000 1.063 90 I CB 2.674 40.742 38.000 0.114 0.000 1.248 90 I HN 0.237 nan 8.210 nan 0.000 0.424 91 P HA 0.015 nan 4.420 nan 0.000 0.267 91 P C 0.550 177.889 177.300 0.067 0.000 1.200 91 P CA -0.088 62.959 63.100 -0.088 0.000 0.772 91 P CB 0.596 31.925 31.700 -0.618 0.000 0.855 92 S N 0.631 116.402 115.700 0.118 0.000 2.442 92 S HA -0.150 4.320 4.470 -0.000 0.000 0.236 92 S C 1.498 176.103 174.600 0.008 0.000 1.007 92 S CA 1.689 59.942 58.200 0.089 0.000 0.965 92 S CB -1.593 61.668 63.200 0.101 0.000 0.773 92 S HN 0.586 nan 8.310 nan 0.000 0.504 93 T N -2.339 112.150 114.554 -0.108 0.000 3.085 93 T HA 0.085 4.435 4.350 -0.000 0.000 0.263 93 T C 0.445 175.079 174.700 -0.110 0.000 1.127 93 T CA -0.117 61.841 62.100 -0.237 0.000 1.103 93 T CB -0.740 67.698 68.868 -0.717 0.000 0.921 93 T HN 0.481 nan 8.240 nan 0.000 0.510 94 Y N 2.240 122.461 120.300 -0.131 0.000 2.377 94 Y HA 0.466 5.016 4.550 -0.000 0.000 0.330 94 Y C -0.767 175.139 175.900 0.010 0.000 1.108 94 Y CA -1.432 56.656 58.100 -0.020 0.000 1.308 94 Y CB 0.679 39.128 38.460 -0.018 0.000 1.216 94 Y HN -0.070 nan 8.280 nan 0.000 0.518 95 V N 9.480 128.906 119.914 -0.814 0.000 2.378 95 V HA 0.319 4.439 4.120 -0.000 0.000 0.288 95 V C -2.230 173.320 176.094 -0.907 0.000 1.016 95 V CA -2.282 59.642 62.300 -0.627 0.000 0.840 95 V CB 1.396 33.041 31.823 -0.296 0.000 0.994 95 V HN 0.758 nan 8.190 nan 0.000 0.431 96 P HA 0.161 nan 4.420 nan 0.000 0.263 96 P C 1.036 178.233 177.300 -0.172 0.000 1.175 96 P CA 1.629 64.575 63.100 -0.257 0.000 0.761 96 P CB 0.557 32.260 31.700 0.004 0.000 0.794 97 G N 1.322 110.081 108.800 -0.068 0.000 2.195 97 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.246 97 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.246 97 G C 0.329 175.150 174.900 -0.133 0.000 0.984 97 G CA 0.388 45.442 45.100 -0.077 0.000 0.633 97 G HN 0.834 nan 8.290 nan 0.000 0.525 98 T N -3.030 111.414 114.554 -0.183 0.000 2.927 98 T HA 0.677 5.027 4.350 -0.000 0.000 0.286 98 T C 1.391 175.991 174.700 -0.168 0.000 1.040 98 T CA 0.897 62.876 62.100 -0.203 0.000 1.010 98 T CB 1.658 70.404 68.868 -0.203 0.000 1.177 98 T HN 0.838 nan 8.240 nan 0.000 0.546 99 T N -1.995 112.408 114.554 -0.252 0.000 3.044 99 T HA 0.170 4.520 4.350 -0.000 0.000 0.255 99 T C 0.741 175.419 174.700 -0.036 0.000 1.073 99 T CA -0.077 61.856 62.100 -0.277 0.000 1.125 99 T CB -0.636 67.745 68.868 -0.813 0.000 0.908 99 T HN 0.664 nan 8.240 nan 0.000 0.480 100 N N 1.195 119.881 118.700 -0.024 0.000 2.479 100 N HA -0.032 4.708 4.740 -0.000 0.000 0.257 100 N C -0.596 174.964 175.510 0.084 0.000 1.232 100 N CA -0.265 52.771 53.050 -0.024 0.000 0.920 100 N CB 0.043 38.480 38.487 -0.084 0.000 1.105 100 N HN 0.367 nan 8.380 nan 0.000 0.444 101 H N 0.264 119.357 119.070 0.038 0.000 2.756 101 H HA -0.167 4.389 4.556 -0.000 0.000 0.315 101 H C -0.886 174.362 175.328 -0.134 0.000 1.210 101 H CA 0.394 56.375 56.048 -0.111 0.000 1.150 101 H CB -1.348 28.283 29.762 -0.218 0.000 1.463 101 H HN 0.622 nan 8.280 nan 0.000 0.427 102 D N 1.176 121.571 120.400 -0.008 0.000 2.608 102 D HA 0.418 5.058 4.640 -0.000 0.000 0.224 102 D C 0.269 176.452 176.300 -0.195 0.000 1.123 102 D CA -0.061 53.898 54.000 -0.069 0.000 1.030 102 D CB -0.346 40.535 40.800 0.136 0.000 1.093 102 D HN 0.519 nan 8.370 nan 0.000 0.497 103 I N 0.594 120.952 120.570 -0.355 0.000 2.827 103 I HA 0.688 4.858 4.170 -0.000 0.000 0.298 103 I C -1.860 174.152 176.117 -0.175 0.000 1.235 103 I CA -0.734 60.381 61.300 -0.308 0.000 1.021 103 I CB 1.862 39.488 38.000 -0.624 0.000 1.259 103 I HN 0.201 nan 8.210 nan 0.000 0.427 104 A N 6.360 129.193 122.820 0.022 0.000 2.486 104 A HA 0.739 5.059 4.320 -0.000 0.000 0.300 104 A C -2.143 175.546 177.584 0.175 0.000 1.048 104 A CA -0.475 51.635 52.037 0.121 0.000 0.696 104 A CB 1.766 20.862 19.000 0.160 0.000 1.278 104 A HN 0.645 nan 8.150 nan 0.000 0.405 105 L N 2.527 123.860 121.223 0.183 0.000 2.305 105 L HA 0.761 5.101 4.340 -0.000 0.000 0.284 105 L C -1.628 175.354 176.870 0.187 0.000 1.013 105 L CA -0.444 54.504 54.840 0.179 0.000 0.819 105 L CB 1.057 43.149 42.059 0.056 0.000 1.227 105 L HN 0.540 nan 8.230 nan 0.000 0.417 106 L N 5.297 126.663 121.223 0.238 0.000 2.307 106 L HA 0.580 4.920 4.340 -0.000 0.000 0.284 106 L C -0.006 176.957 176.870 0.155 0.000 1.023 106 L CA -0.179 54.748 54.840 0.145 0.000 0.810 106 L CB 1.485 43.599 42.059 0.091 0.000 1.231 106 L HN 0.588 nan 8.230 nan 0.000 0.423 107 R N 3.617 124.056 120.500 -0.103 0.000 2.295 107 R HA 0.584 4.924 4.340 -0.000 0.000 0.324 107 R C -0.997 175.113 176.300 -0.316 0.000 0.968 107 R CA -0.624 55.127 56.100 -0.582 0.000 0.837 107 R CB 0.719 30.516 30.300 -0.838 0.000 1.133 107 R HN 0.609 nan 8.270 nan 0.000 0.450 108 L N 3.713 124.757 121.223 -0.299 0.000 2.436 108 L HA 0.096 4.436 4.340 -0.000 0.000 0.265 108 L C 1.917 178.721 176.870 -0.109 0.000 1.168 108 L CA -0.327 54.436 54.840 -0.129 0.000 0.815 108 L CB 0.886 42.894 42.059 -0.085 0.000 1.109 108 L HN 0.750 nan 8.230 nan 0.000 0.462 109 H N 1.160 120.161 119.070 -0.115 0.000 2.423 109 H HA 0.047 4.603 4.556 -0.000 0.000 0.297 109 H C 0.068 175.341 175.328 -0.092 0.000 1.075 109 H CA 1.025 57.015 56.048 -0.097 0.000 1.342 109 H CB 0.698 30.427 29.762 -0.055 0.000 1.395 109 H HN 0.561 nan 8.280 nan 0.000 0.530 110 Q N 0.559 120.302 119.800 -0.096 0.000 2.379 110 Q HA 0.327 4.667 4.340 -0.000 0.000 0.278 110 Q C -2.676 173.275 176.000 -0.082 0.000 1.068 110 Q CA -2.188 53.537 55.803 -0.130 0.000 0.816 110 Q CB 3.331 32.029 28.738 -0.067 0.000 1.387 110 Q HN 0.236 nan 8.270 nan 0.000 0.413 111 P HA 0.031 nan 4.420 nan 0.000 0.272 111 P C -0.248 177.045 177.300 -0.011 0.000 1.223 111 P CA -0.187 62.882 63.100 -0.051 0.000 0.784 111 P CB 0.691 32.366 31.700 -0.042 0.000 0.923 112 V N 0.542 120.463 119.914 0.012 0.000 2.953 112 V HA 0.323 4.443 4.120 -0.000 0.000 0.304 112 V C 0.151 176.267 176.094 0.036 0.000 1.073 112 V CA -0.631 61.689 62.300 0.033 0.000 1.064 112 V CB 0.873 32.729 31.823 0.055 0.000 1.047 112 V HN 0.235 nan 8.190 nan 0.000 0.478 113 V N 4.329 124.267 119.914 0.039 0.000 2.383 113 V HA 0.320 4.440 4.120 -0.000 0.000 0.275 113 V C 0.343 176.466 176.094 0.049 0.000 1.036 113 V CA -0.480 61.844 62.300 0.039 0.000 0.889 113 V CB 0.920 32.763 31.823 0.034 0.000 0.985 113 V HN 0.739 nan 8.190 nan 0.000 0.459 114 L N 5.986 127.239 121.223 0.049 0.000 2.410 114 L HA 0.472 4.812 4.340 -0.000 0.000 0.273 114 L C 0.700 177.595 176.870 0.043 0.000 1.152 114 L CA 0.369 55.242 54.840 0.054 0.000 0.855 114 L CB 0.736 42.830 42.059 0.058 0.000 1.129 114 L HN 0.911 nan 8.230 nan 0.000 0.463 115 T N -2.656 111.922 114.554 0.039 0.000 2.681 115 T HA 0.231 4.581 4.350 -0.000 0.000 0.296 115 T C 0.364 175.051 174.700 -0.021 0.000 1.157 115 T CA -0.768 61.349 62.100 0.029 0.000 1.025 115 T CB 1.451 70.362 68.868 0.071 0.000 1.441 115 T HN 0.384 nan 8.240 nan 0.000 0.504 116 D N -0.154 120.198 120.400 -0.079 0.000 2.265 116 D HA -0.018 4.622 4.640 -0.000 0.000 0.208 116 D C 1.259 177.292 176.300 -0.446 0.000 0.977 116 D CA 1.516 55.358 54.000 -0.263 0.000 0.871 116 D CB -0.206 40.378 40.800 -0.361 0.000 0.925 116 D HN 0.701 nan 8.370 nan 0.000 0.485 117 H N -1.760 117.279 119.070 -0.053 0.000 2.586 117 H HA 0.323 4.879 4.556 -0.000 0.000 0.273 117 H C -0.339 174.958 175.328 -0.052 0.000 0.997 117 H CA -0.059 55.947 56.048 -0.069 0.000 1.177 117 H CB 1.003 30.731 29.762 -0.056 0.000 1.471 117 H HN -0.167 nan 8.280 nan 0.000 0.538 118 V N 1.745 121.685 119.914 0.043 0.000 2.445 118 V HA 0.328 4.448 4.120 -0.000 0.000 0.283 118 V C -0.938 175.193 176.094 0.062 0.000 1.014 118 V CA -0.697 61.639 62.300 0.059 0.000 0.852 118 V CB 1.827 33.699 31.823 0.082 0.000 1.021 118 V HN -0.083 nan 8.190 nan 0.000 0.435 119 V N 6.761 126.724 119.914 0.082 0.000 2.760 119 V HA 0.561 4.681 4.120 -0.000 0.000 0.309 119 V C -2.424 173.861 176.094 0.319 0.000 1.077 119 V CA -1.752 60.645 62.300 0.162 0.000 0.910 119 V CB 3.169 35.077 31.823 0.141 0.000 1.008 119 V HN 0.616 nan 8.190 nan 0.000 0.424 120 P HA 0.274 nan 4.420 nan 0.000 0.277 120 P C -0.896 176.575 177.300 0.286 0.000 1.240 120 P CA -0.383 62.891 63.100 0.290 0.000 0.798 120 P CB 1.573 33.386 31.700 0.189 0.000 0.979 121 L N 3.376 124.668 121.223 0.114 0.000 2.350 121 L HA 0.258 4.598 4.340 -0.000 0.000 0.275 121 L C -0.396 176.383 176.870 -0.151 0.000 1.099 121 L CA -0.416 54.210 54.840 -0.357 0.000 0.808 121 L CB 0.329 42.011 42.059 -0.628 0.000 1.149 121 L HN 0.428 nan 8.230 nan 0.000 0.442 122 C N 5.195 124.367 119.300 -0.213 0.000 2.629 122 C HA 0.265 4.725 4.460 -0.000 0.000 0.410 122 C C 0.353 175.410 174.990 0.111 0.000 1.339 122 C CA -0.809 58.177 59.018 -0.053 0.000 1.810 122 C CB -0.544 27.094 27.740 -0.171 0.000 2.549 122 C HN 0.669 nan 8.230 nan 0.000 0.589 123 L N 8.273 129.582 121.223 0.143 0.000 2.283 123 L HA 0.419 4.759 4.340 -0.000 0.000 0.287 123 L C -1.518 175.491 176.870 0.232 0.000 1.073 123 L CA -1.058 53.886 54.840 0.175 0.000 0.822 123 L CB 0.289 42.424 42.059 0.126 0.000 1.186 123 L HN 0.533 nan 8.230 nan 0.000 0.436 124 P HA 0.134 nan 4.420 nan 0.000 0.274 124 P C -0.748 176.656 177.300 0.173 0.000 1.246 124 P CA -0.483 62.782 63.100 0.276 0.000 0.795 124 P CB 0.757 32.603 31.700 0.243 0.000 1.006 125 E N 0.205 120.494 120.200 0.149 0.000 2.390 125 E HA 0.021 4.371 4.350 -0.000 0.000 0.261 125 E C 1.438 178.096 176.600 0.096 0.000 1.076 125 E CA -0.262 56.197 56.400 0.099 0.000 0.905 125 E CB 0.700 30.437 29.700 0.062 0.000 0.984 125 E HN 0.383 nan 8.360 nan 0.000 0.427 126 R N 1.240 121.780 120.500 0.066 0.000 2.083 126 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 126 R C 2.128 178.429 176.300 0.002 0.000 1.137 126 R CA 2.364 58.487 56.100 0.038 0.000 0.951 126 R CB -0.427 29.897 30.300 0.040 0.000 0.851 126 R HN 0.757 nan 8.270 nan 0.000 0.434 127 T N -0.865 113.698 114.554 0.015 0.000 2.708 127 T HA -0.192 4.157 4.350 -0.000 0.000 0.266 127 T C 0.958 175.650 174.700 -0.013 0.000 1.037 127 T CA 0.597 62.693 62.100 -0.006 0.000 1.146 127 T CB -0.649 68.223 68.868 0.006 0.000 0.865 127 T HN 0.205 nan 8.240 nan 0.000 0.435 128 F N 3.376 123.234 119.950 -0.152 0.000 2.595 128 F HA 0.423 4.950 4.527 -0.000 0.000 0.359 128 F C -0.004 175.628 175.800 -0.280 0.000 1.147 128 F CA -0.610 57.247 58.000 -0.238 0.000 1.341 128 F CB 0.117 38.954 39.000 -0.272 0.000 1.104 128 F HN 0.200 nan 8.300 nan 0.000 0.603 135 F N 1.493 121.444 119.950 0.000 0.000 2.397 135 F HA 0.624 5.151 4.527 0.000 0.000 0.331 135 F C 0.022 175.833 175.800 0.020 0.000 1.090 135 F CA -0.224 57.789 58.000 0.022 0.000 1.065 135 F CB 2.190 41.222 39.000 0.054 0.000 1.184 135 F HN -0.076 nan 8.300 nan 0.000 0.499 136 S N 1.815 117.619 115.700 0.174 0.000 2.579 136 S HA 0.637 5.107 4.470 -0.000 0.000 0.272 136 S C -1.168 173.449 174.600 0.029 0.000 1.141 136 S CA -0.849 57.360 58.200 0.015 0.000 0.843 136 S CB 1.736 64.633 63.200 -0.506 0.000 1.122 136 S HN 0.374 nan 8.310 nan 0.000 0.468 137 L N 2.222 123.500 121.223 0.091 0.000 2.307 137 L HA 0.715 5.055 4.340 -0.000 0.000 0.282 137 L C -0.462 176.420 176.870 0.020 0.000 1.051 137 L CA -0.891 53.994 54.840 0.075 0.000 0.804 137 L CB 1.299 43.394 42.059 0.060 0.000 1.197 137 L HN 0.508 nan 8.230 nan 0.000 0.431 138 V N 0.074 120.032 119.914 0.073 0.000 2.680 138 V HA 0.915 5.035 4.120 -0.000 0.000 0.309 138 V C -0.188 175.965 176.094 0.098 0.000 1.052 138 V CA -0.417 61.966 62.300 0.138 0.000 0.908 138 V CB 1.574 33.544 31.823 0.246 0.000 1.001 138 V HN 0.851 nan 8.190 nan 0.000 0.431 139 S N 1.660 117.410 115.700 0.084 0.000 2.618 139 S HA 1.064 5.534 4.470 -0.000 0.000 0.277 139 S C -0.150 174.416 174.600 -0.057 0.000 1.138 139 S CA -0.219 57.966 58.200 -0.024 0.000 0.844 139 S CB 1.665 64.813 63.200 -0.087 0.000 1.127 139 S HN 2.452 nan 8.310 nan 0.000 0.474 140 G N -0.499 108.173 108.800 -0.213 0.000 2.320 140 G HA2 0.344 4.304 3.960 -0.000 0.000 0.297 140 G HA3 0.344 4.304 3.960 -0.000 0.000 0.297 140 G C -1.446 173.299 174.900 -0.260 0.000 1.344 140 G CA -0.823 44.156 45.100 -0.202 0.000 0.851 140 G HN 0.661 nan 8.290 nan 0.000 0.567 141 W N 1.364 122.677 121.300 0.022 0.000 3.151 141 W HA 0.403 5.063 4.660 -0.000 0.000 0.424 141 W C 1.096 177.619 176.519 0.007 0.000 1.012 141 W CA -0.112 57.234 57.345 0.001 0.000 2.018 141 W CB 0.752 30.205 29.460 -0.011 0.000 1.087 141 W HN 0.822 nan 8.180 nan 0.000 0.740 142 G N 1.150 110.060 108.800 0.182 0.000 2.570 142 G HA2 0.127 4.087 3.960 -0.000 0.000 0.276 142 G HA3 0.127 4.087 3.960 -0.000 0.000 0.276 142 G C -0.211 174.743 174.900 0.090 0.000 1.346 142 G CA -0.390 44.785 45.100 0.125 0.000 1.034 142 G HN 0.008 nan 8.290 nan 0.000 0.512 143 Q N -0.830 119.011 119.800 0.067 0.000 2.286 143 Q HA 0.146 4.486 4.340 -0.000 0.000 0.290 143 Q C 1.329 177.354 176.000 0.042 0.000 1.049 143 Q CA 0.175 56.008 55.803 0.049 0.000 0.923 143 Q CB 0.887 29.648 28.738 0.039 0.000 1.183 143 Q HN 0.403 nan 8.270 nan 0.000 0.383 144 L N 1.917 123.160 121.223 0.034 0.000 2.418 144 L HA 0.115 4.455 4.340 -0.000 0.000 0.218 144 L C 0.104 176.987 176.870 0.021 0.000 1.125 144 L CA 0.528 55.383 54.840 0.025 0.000 0.835 144 L CB 0.042 42.114 42.059 0.021 0.000 0.953 144 L HN 0.471 nan 8.230 nan 0.000 0.454 145 L N -1.647 119.589 121.223 0.021 0.000 2.518 145 L HA 0.281 4.621 4.340 -0.000 0.000 0.257 145 L C -0.979 175.902 176.870 0.017 0.000 0.980 145 L CA -0.954 53.896 54.840 0.017 0.000 0.837 145 L CB 2.411 44.477 42.059 0.012 0.000 1.410 145 L HN -0.255 nan 8.230 nan 0.000 0.410 146 D N 2.177 122.586 120.400 0.015 0.000 2.450 146 D HA 0.280 4.920 4.640 -0.000 0.000 0.247 146 D C 0.022 176.328 176.300 0.010 0.000 1.162 146 D CA 0.624 54.632 54.000 0.012 0.000 0.879 146 D CB 0.516 41.321 40.800 0.009 0.000 1.163 146 D HN 0.403 nan 8.370 nan 0.000 0.472 150 A N -0.197 122.633 122.820 0.017 0.000 2.366 150 A HA 0.691 5.010 4.320 -0.000 0.000 0.249 150 A C 1.180 178.783 177.584 0.032 0.000 1.084 150 A CA 0.825 52.875 52.037 0.021 0.000 0.794 150 A CB -0.153 18.858 19.000 0.017 0.000 1.034 150 A HN 1.999 nan 8.150 nan 0.000 0.491 151 T N -0.683 113.895 114.554 0.039 0.000 2.816 151 T HA 0.601 4.951 4.350 -0.000 0.000 0.282 151 T C 0.302 175.046 174.700 0.073 0.000 0.993 151 T CA -0.107 62.031 62.100 0.063 0.000 0.994 151 T CB 0.935 69.846 68.868 0.072 0.000 1.025 151 T HN 1.438 nan 8.240 nan 0.000 0.529 152 A N 0.979 123.865 122.820 0.110 0.000 2.316 152 A HA 0.594 4.914 4.320 -0.000 0.000 0.284 152 A C 1.142 178.830 177.584 0.175 0.000 1.115 152 A CA -0.872 51.233 52.037 0.114 0.000 0.812 152 A CB 0.038 19.090 19.000 0.086 0.000 1.064 152 A HN 0.954 nan 8.150 nan 0.000 0.489 153 L N 0.226 121.519 121.223 0.116 0.000 2.354 153 L HA 0.131 4.470 4.340 -0.000 0.000 0.212 153 L C 0.789 177.745 176.870 0.144 0.000 1.091 153 L CA 0.804 55.705 54.840 0.101 0.000 0.828 153 L CB 0.038 42.119 42.059 0.037 0.000 0.973 153 L HN 0.729 nan 8.230 nan 0.000 0.461 154 E N 0.493 120.742 120.200 0.082 0.000 2.207 154 E HA 0.262 4.612 4.350 -0.000 0.000 0.270 154 E C -1.101 175.394 176.600 -0.176 0.000 0.927 154 E CA -1.049 55.294 56.400 -0.094 0.000 0.799 154 E CB 2.730 32.315 29.700 -0.192 0.000 1.172 154 E HN -0.155 nan 8.360 nan 0.000 0.404 155 L N 3.496 124.466 121.223 -0.422 0.000 2.559 155 L HA 0.039 4.379 4.340 -0.000 0.000 0.274 155 L C -0.770 175.846 176.870 -0.422 0.000 1.205 155 L CA 0.828 55.163 54.840 -0.842 0.000 0.907 155 L CB 0.045 41.659 42.059 -0.741 0.000 1.153 155 L HN 0.477 nan 8.230 nan 0.000 0.490 156 M N 5.683 125.049 119.600 -0.391 0.000 2.537 156 M HA 0.542 5.022 4.480 -0.000 0.000 0.324 156 M C -0.568 175.635 176.300 -0.161 0.000 1.187 156 M CA -0.601 54.585 55.300 -0.191 0.000 0.993 156 M CB 1.463 33.995 32.600 -0.113 0.000 1.666 156 M HN 0.453 nan 8.290 nan 0.000 0.461 157 V N 3.062 122.925 119.914 -0.086 0.000 3.049 157 V HA 0.822 4.942 4.120 -0.000 0.000 0.309 157 V C -2.094 174.003 176.094 0.005 0.000 1.148 157 V CA -0.770 61.500 62.300 -0.049 0.000 0.990 157 V CB 2.884 34.664 31.823 -0.073 0.000 1.039 157 V HN 0.808 nan 8.190 nan 0.000 0.430 158 L N 4.621 125.874 121.223 0.050 0.000 2.482 158 L HA 0.571 4.911 4.340 -0.000 0.000 0.263 158 L C -0.771 176.189 176.870 0.151 0.000 0.957 158 L CA -0.106 54.794 54.840 0.100 0.000 0.836 158 L CB 2.228 44.364 42.059 0.130 0.000 1.324 158 L HN 0.777 nan 8.230 nan 0.000 0.406 159 N N 3.096 121.909 118.700 0.188 0.000 2.419 159 N HA 0.622 5.362 4.740 -0.000 0.000 0.264 159 N C -1.176 174.606 175.510 0.453 0.000 1.031 159 N CA -0.424 52.788 53.050 0.270 0.000 0.951 159 N CB 1.112 39.706 38.487 0.178 0.000 1.101 159 N HN 0.536 nan 8.380 nan 0.000 0.488 160 V N 1.973 122.136 119.914 0.415 0.000 2.789 160 V HA 0.705 4.825 4.120 -0.000 0.000 0.311 160 V C -2.695 173.426 176.094 0.045 0.000 1.073 160 V CA -2.240 60.249 62.300 0.315 0.000 0.921 160 V CB 1.891 33.851 31.823 0.229 0.000 1.009 160 V HN 0.525 nan 8.190 nan 0.000 0.426 161 P HA 0.435 nan 4.420 nan 0.000 0.288 161 P C -0.983 176.084 177.300 -0.389 0.000 1.267 161 P CA -0.543 62.070 63.100 -0.812 0.000 0.815 161 P CB 1.768 32.789 31.700 -1.131 0.000 0.989 162 R N 2.427 122.733 120.500 -0.322 0.000 2.459 162 R HA 0.522 4.862 4.340 -0.000 0.000 0.281 162 R C -0.821 175.321 176.300 -0.263 0.000 1.050 162 R CA -0.530 55.447 56.100 -0.205 0.000 1.055 162 R CB 0.270 30.425 30.300 -0.242 0.000 1.045 162 R HN 0.349 nan 8.270 nan 0.000 0.495 163 L N 3.801 124.883 121.223 -0.235 0.000 2.342 163 L HA 0.452 4.792 4.340 -0.000 0.000 0.271 163 L C 0.006 176.760 176.870 -0.194 0.000 1.008 163 L CA -0.482 54.194 54.840 -0.273 0.000 0.818 163 L CB 1.884 43.681 42.059 -0.437 0.000 1.296 163 L HN 0.661 nan 8.230 nan 0.000 0.427 164 M N 0.819 120.314 119.600 -0.176 0.000 2.243 164 M HA 0.106 4.585 4.480 -0.000 0.000 0.341 164 M C 1.248 177.478 176.300 -0.116 0.000 1.130 164 M CA -0.024 55.197 55.300 -0.132 0.000 1.162 164 M CB 0.851 33.381 32.600 -0.117 0.000 1.497 164 M HN 0.718 nan 8.290 nan 0.000 0.456 165 T N 0.346 114.854 114.554 -0.077 0.000 2.759 165 T HA -0.217 4.133 4.350 -0.000 0.000 0.269 165 T C 1.605 176.273 174.700 -0.053 0.000 1.042 165 T CA 1.561 63.629 62.100 -0.054 0.000 1.140 165 T CB -0.170 68.686 68.868 -0.021 0.000 0.864 165 T HN 0.704 nan 8.240 nan 0.000 0.455 166 Q N 0.581 120.348 119.800 -0.054 0.000 2.084 166 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 166 Q C 1.600 177.569 176.000 -0.052 0.000 0.978 166 Q CA 1.636 57.413 55.803 -0.043 0.000 0.844 166 Q CB -0.058 28.654 28.738 -0.042 0.000 0.898 166 Q HN 0.450 nan 8.270 nan 0.000 0.426 167 D N -0.066 120.284 120.400 -0.083 0.000 2.183 167 D HA -0.127 4.513 4.640 -0.000 0.000 0.203 167 D C 1.950 178.171 176.300 -0.131 0.000 0.969 167 D CA 0.823 54.763 54.000 -0.100 0.000 0.842 167 D CB -0.462 40.260 40.800 -0.130 0.000 0.957 167 D HN 0.327 nan 8.370 nan 0.000 0.484 168 c N 0.837 119.334 118.600 -0.172 0.000 2.446 168 c HA 0.010 4.580 4.570 -0.000 0.000 0.277 168 c C 1.249 175.325 174.090 -0.024 0.000 1.275 168 c CA -0.153 56.051 56.329 -0.209 0.000 1.727 168 c CB -1.022 41.369 42.510 -0.198 0.000 2.010 168 c HN 0.120 nan 8.230 nan 0.000 0.486 169 L N 3.072 124.292 121.223 -0.006 0.000 2.456 169 L HA 0.256 4.596 4.340 -0.000 0.000 0.272 169 L C -0.854 176.036 176.870 0.033 0.000 1.189 169 L CA -1.158 53.703 54.840 0.034 0.000 0.846 169 L CB -0.426 41.651 42.059 0.029 0.000 1.111 169 L HN 0.418 nan 8.230 nan 0.000 0.475 176 I N 2.161 122.862 120.570 0.219 0.000 2.301 176 I HA 0.152 4.322 4.170 -0.000 0.000 0.292 176 I C 1.488 177.687 176.117 0.137 0.000 1.046 176 I CA -0.045 61.391 61.300 0.227 0.000 1.282 176 I CB -0.053 38.034 38.000 0.145 0.000 1.409 176 I HN 0.565 nan 8.210 nan 0.000 0.484 177 T N 2.203 116.843 114.554 0.143 0.000 2.880 177 T HA 0.278 4.628 4.350 -0.000 0.000 0.279 177 T C 1.105 175.820 174.700 0.025 0.000 0.990 177 T CA -0.594 61.563 62.100 0.095 0.000 0.938 177 T CB 1.165 70.126 68.868 0.154 0.000 1.206 177 T HN 0.671 nan 8.240 nan 0.000 0.573 178 E N -0.570 119.567 120.200 -0.104 0.000 2.478 178 E HA -0.087 4.263 4.350 -0.000 0.000 0.198 178 E C 0.300 176.664 176.600 -0.392 0.000 1.046 178 E CA 0.626 56.862 56.400 -0.274 0.000 0.870 178 E CB -0.468 28.991 29.700 -0.402 0.000 0.818 178 E HN 0.774 nan 8.360 nan 0.000 0.527 179 Y N 0.810 121.110 120.300 -0.001 0.000 2.493 179 Y HA 0.372 4.921 4.550 -0.000 0.000 0.275 179 Y C 0.547 176.504 175.900 0.095 0.000 1.183 179 Y CA -0.020 58.091 58.100 0.018 0.000 1.258 179 Y CB 0.123 38.512 38.460 -0.118 0.000 1.108 179 Y HN -0.005 nan 8.280 nan 0.000 0.521 180 M N -0.483 119.214 119.600 0.162 0.000 2.716 180 M HA 0.546 5.026 4.480 -0.000 0.000 0.278 180 M C -1.520 174.865 176.300 0.142 0.000 1.281 180 M CA -1.044 54.323 55.300 0.113 0.000 0.814 180 M CB 3.131 35.803 32.600 0.121 0.000 1.719 180 M HN -0.037 nan 8.290 nan 0.000 0.457 181 F N -1.424 118.520 119.950 -0.010 0.000 2.678 181 F HA 0.766 5.293 4.527 -0.000 0.000 0.308 181 F C -1.761 174.006 175.800 -0.055 0.000 1.118 181 F CA -1.384 56.576 58.000 -0.066 0.000 0.959 181 F CB 0.612 39.544 39.000 -0.112 0.000 1.305 181 F HN 0.556 nan 8.300 nan 0.000 0.443 182 c N 2.449 121.121 118.600 0.119 0.000 2.370 182 c HA 0.939 5.509 4.570 -0.000 0.000 0.354 182 c C 0.174 174.346 174.090 0.137 0.000 1.218 182 c CA 0.040 56.382 56.329 0.021 0.000 2.154 182 c CB 0.436 42.862 42.510 -0.140 0.000 2.391 182 c HN 1.108 nan 8.230 nan 0.000 0.540 183 A N 2.494 125.431 122.820 0.194 0.000 2.550 183 A HA 0.627 4.947 4.320 -0.000 0.000 0.282 183 A C -1.354 176.400 177.584 0.284 0.000 1.071 183 A CA -0.393 51.741 52.037 0.161 0.000 0.838 183 A CB 0.190 19.265 19.000 0.124 0.000 1.361 183 A HN 0.757 nan 8.150 nan 0.000 0.408 184 Y N 1.074 121.536 120.300 0.270 0.000 2.335 184 Y HA 0.426 4.977 4.550 0.001 0.000 0.323 184 Y C 1.610 177.319 175.900 -0.318 0.000 1.224 184 Y CA 0.362 58.525 58.100 0.105 0.000 1.241 184 Y CB 1.851 40.365 38.460 0.090 0.000 1.235 184 Y HN 0.712 nan 8.280 nan 0.000 0.492 185 S N -1.494 114.031 115.700 -0.291 0.000 2.557 185 S HA -0.030 4.439 4.470 -0.000 0.000 0.223 185 S C 0.519 175.022 174.600 -0.161 0.000 0.969 185 S CA 0.062 57.966 58.200 -0.493 0.000 0.927 185 S CB -0.249 62.562 63.200 -0.648 0.000 0.806 185 S HN 0.766 nan 8.310 nan 0.000 0.489 186 D N 1.523 121.906 120.400 -0.027 0.000 2.328 186 D HA 0.198 4.838 4.640 -0.000 0.000 0.226 186 D C 1.104 177.396 176.300 -0.014 0.000 1.066 186 D CA 0.382 54.378 54.000 -0.007 0.000 0.861 186 D CB -0.740 40.075 40.800 0.026 0.000 0.912 186 D HN 0.532 nan 8.370 nan 0.000 0.521 187 G N 1.380 110.170 108.800 -0.018 0.000 2.417 187 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.291 187 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.291 187 G C -0.278 174.618 174.900 -0.007 0.000 1.094 187 G CA -0.221 44.874 45.100 -0.008 0.000 1.146 187 G HN 0.411 nan 8.290 nan 0.000 0.519 188 K N 0.649 121.040 120.400 -0.015 0.000 2.511 188 K HA 0.350 4.670 4.320 -0.000 0.000 0.280 188 K C 0.200 176.916 176.600 0.193 0.000 1.008 188 K CA 0.688 57.006 56.287 0.050 0.000 1.050 188 K CB 0.535 32.999 32.500 -0.061 0.000 0.889 188 K HN 0.471 nan 8.250 nan 0.000 0.484 189 D N 0.067 120.569 120.400 0.169 0.000 2.807 189 D HA 0.078 4.718 4.640 -0.000 0.000 0.279 189 D C -1.076 175.318 176.300 0.158 0.000 1.247 189 D CA -0.384 53.731 54.000 0.192 0.000 0.749 189 D CB 0.968 41.844 40.800 0.127 0.000 1.264 189 D HN 0.405 nan 8.370 nan 0.000 0.421 190 S N -0.284 115.520 115.700 0.173 0.000 2.686 190 S HA 0.780 5.250 4.470 -0.000 0.000 0.270 190 S C 0.097 174.737 174.600 0.067 0.000 1.194 190 S CA -0.491 57.790 58.200 0.134 0.000 0.990 190 S CB 1.490 64.801 63.200 0.185 0.000 1.029 190 S HN 0.708 nan 8.310 nan 0.000 0.560 191 c N -0.546 118.089 118.600 0.057 0.000 3.336 191 c HA 0.547 5.117 4.570 -0.000 0.000 0.352 191 c C 1.636 175.756 174.090 0.050 0.000 1.567 191 c CA -0.639 55.715 56.329 0.041 0.000 1.328 191 c CB 0.740 43.277 42.510 0.044 0.000 1.922 191 c HN 1.119 nan 8.230 nan 0.000 0.439 192 K N 0.863 121.292 120.400 0.049 0.000 2.052 192 K HA -0.140 4.180 4.320 -0.000 0.000 0.215 192 K C 1.677 178.327 176.600 0.084 0.000 1.053 192 K CA 2.267 58.595 56.287 0.067 0.000 0.934 192 K CB -0.496 32.033 32.500 0.050 0.000 0.717 192 K HN 0.838 nan 8.250 nan 0.000 0.450 193 G N 0.821 109.667 108.800 0.076 0.000 2.559 193 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 193 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 193 G C 0.710 175.678 174.900 0.114 0.000 1.126 193 G CA 0.629 45.782 45.100 0.087 0.000 0.778 193 G HN 0.237 nan 8.290 nan 0.000 0.543 194 D N 0.382 120.847 120.400 0.108 0.000 2.350 194 D HA 0.061 4.701 4.640 -0.000 0.000 0.213 194 D C 1.017 177.385 176.300 0.115 0.000 1.031 194 D CA 0.085 54.157 54.000 0.121 0.000 0.861 194 D CB 0.196 41.061 40.800 0.108 0.000 0.926 194 D HN 0.049 nan 8.370 nan 0.000 0.520 195 S N -0.119 115.642 115.700 0.101 0.000 2.642 195 S HA 0.201 4.671 4.470 -0.000 0.000 0.308 195 S C 1.584 176.196 174.600 0.021 0.000 1.255 195 S CA 0.977 59.232 58.200 0.091 0.000 1.057 195 S CB 0.588 63.868 63.200 0.132 0.000 0.785 195 S HN 0.527 nan 8.310 nan 0.000 0.500 196 G N 2.478 111.298 108.800 0.032 0.000 2.241 196 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 196 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 196 G C 0.454 175.432 174.900 0.130 0.000 0.998 196 G CA 0.009 45.135 45.100 0.043 0.000 0.621 196 G HN 1.149 nan 8.290 nan 0.000 0.519 197 G N 0.999 109.892 108.800 0.155 0.000 2.634 197 G HA2 0.556 4.516 3.960 -0.000 0.000 0.255 197 G HA3 0.556 4.516 3.960 -0.000 0.000 0.255 197 G C -1.702 173.334 174.900 0.227 0.000 1.205 197 G CA -0.103 45.112 45.100 0.192 0.000 0.884 197 G HN 0.382 nan 8.290 nan 0.000 0.549 198 P HA 0.112 nan 4.420 nan 0.000 0.278 198 P C -0.970 176.501 177.300 0.284 0.000 1.238 198 P CA -0.118 63.135 63.100 0.254 0.000 0.794 198 P CB 1.197 33.046 31.700 0.249 0.000 0.955 199 H N 1.987 121.169 119.070 0.187 0.000 2.786 199 H HA 0.533 5.089 4.556 -0.000 0.000 0.284 199 H C -1.429 174.001 175.328 0.170 0.000 1.104 199 H CA -0.604 55.526 56.048 0.137 0.000 1.339 199 H CB 0.628 30.430 29.762 0.066 0.000 1.427 199 H HN 0.427 nan 8.280 nan 0.000 0.497 200 A N 4.235 127.090 122.820 0.058 0.000 2.292 200 A HA 0.527 4.847 4.320 -0.000 0.000 0.319 200 A C -0.244 177.531 177.584 0.319 0.000 1.206 200 A CA -0.574 51.573 52.037 0.184 0.000 0.835 200 A CB 0.762 19.861 19.000 0.165 0.000 1.164 200 A HN 0.654 nan 8.150 nan 0.000 0.505 201 T N 1.905 116.661 114.554 0.337 0.000 2.792 201 T HA 0.408 4.758 4.350 -0.000 0.000 0.280 201 T C -0.485 174.283 174.700 0.115 0.000 0.990 201 T CA -0.084 62.153 62.100 0.228 0.000 0.960 201 T CB 0.623 69.555 68.868 0.107 0.000 0.939 201 T HN 0.758 nan 8.240 nan 0.000 0.439 202 H N 2.083 120.890 119.070 -0.438 0.000 2.548 202 H HA 0.514 5.070 4.556 0.000 0.000 0.331 202 H C -1.526 173.684 175.328 -0.196 0.000 1.093 202 H CA -0.299 55.227 56.048 -0.871 0.000 1.367 202 H CB 0.482 29.299 29.762 -1.575 0.000 1.455 202 H HN 0.656 nan 8.280 nan 0.000 0.519 203 Y N 4.564 124.404 120.300 -0.767 0.000 2.298 203 Y HA 0.219 4.769 4.550 -0.000 0.000 0.322 203 Y C -0.504 175.162 175.900 -0.390 0.000 1.138 203 Y CA -0.959 56.910 58.100 -0.384 0.000 1.127 203 Y CB 0.677 39.124 38.460 -0.022 0.000 1.178 203 Y HN 0.946 nan 8.280 nan 0.000 0.428 204 R N 4.286 124.249 120.500 -0.896 0.000 3.251 204 R HA -0.223 4.117 4.340 -0.000 0.000 0.249 204 R C 0.969 177.079 176.300 -0.316 0.000 0.949 204 R CA 1.266 57.034 56.100 -0.553 0.000 0.645 204 R CB -1.682 28.289 30.300 -0.547 0.000 1.065 204 R HN 1.530 nan 8.270 nan 0.000 0.452 205 G N -1.509 107.075 108.800 -0.360 0.000 2.179 205 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 205 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 205 G C 0.139 175.010 174.900 -0.048 0.000 0.977 205 G CA 0.596 45.685 45.100 -0.017 0.000 0.641 205 G HN 0.456 nan 8.290 nan 0.000 0.533 206 T N -0.542 113.846 114.554 -0.277 0.000 2.900 206 T HA 0.564 4.914 4.350 -0.000 0.000 0.295 206 T C -0.956 173.512 174.700 -0.386 0.000 1.044 206 T CA -0.484 61.502 62.100 -0.189 0.000 0.995 206 T CB 1.580 70.345 68.868 -0.170 0.000 1.072 206 T HN 0.316 nan 8.240 nan 0.000 0.473 207 W N 1.717 122.824 121.300 -0.322 0.000 2.496 207 W HA 0.676 5.336 4.660 -0.000 0.000 0.327 207 W C -0.849 175.252 176.519 -0.696 0.000 1.086 207 W CA -0.516 56.630 57.345 -0.331 0.000 1.222 207 W CB 0.770 30.059 29.460 -0.285 0.000 1.304 207 W HN 0.574 nan 8.180 nan 0.000 0.547 208 Y N 1.997 122.353 120.300 0.094 0.000 2.536 208 Y HA 0.486 5.035 4.550 -0.000 0.000 0.347 208 Y C -0.450 175.466 175.900 0.026 0.000 1.000 208 Y CA -1.526 56.598 58.100 0.039 0.000 1.051 208 Y CB 1.289 39.815 38.460 0.110 0.000 1.259 208 Y HN 0.123 nan 8.280 nan 0.000 0.468 209 L N 2.122 123.453 121.223 0.179 0.000 2.278 209 L HA 0.360 4.700 4.340 -0.000 0.000 0.287 209 L C 0.715 177.716 176.870 0.219 0.000 1.072 209 L CA 0.564 55.502 54.840 0.162 0.000 0.819 209 L CB 0.386 42.524 42.059 0.133 0.000 1.176 209 L HN 0.905 nan 8.230 nan 0.000 0.435 210 T N 0.557 115.275 114.554 0.274 0.000 2.955 210 T HA 0.561 4.911 4.350 -0.000 0.000 0.251 210 T C 0.581 175.511 174.700 0.383 0.000 1.002 210 T CA 0.233 62.489 62.100 0.261 0.000 0.970 210 T CB 0.336 69.324 68.868 0.199 0.000 1.091 210 T HN 0.704 nan 8.240 nan 0.000 0.495 211 G N 0.491 109.556 108.800 0.443 0.000 2.684 211 G HA2 0.685 4.645 3.960 -0.000 0.000 0.290 211 G HA3 0.685 4.645 3.960 -0.000 0.000 0.290 211 G C -2.046 173.045 174.900 0.319 0.000 1.425 211 G CA -1.007 44.318 45.100 0.375 0.000 0.822 211 G HN 0.333 nan 8.290 nan 0.000 0.482 212 I N 0.443 121.164 120.570 0.253 0.000 2.533 212 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 212 I C -0.038 176.214 176.117 0.225 0.000 1.056 212 I CA -1.093 60.346 61.300 0.232 0.000 1.057 212 I CB 2.425 40.507 38.000 0.136 0.000 1.240 212 I HN 0.180 nan 8.210 nan 0.000 0.423 213 V N 4.860 124.918 119.914 0.240 0.000 2.475 213 V HA -0.047 4.073 4.120 -0.000 0.000 0.292 213 V C 0.888 176.977 176.094 -0.009 0.000 1.003 213 V CA 0.884 63.202 62.300 0.031 0.000 1.120 213 V CB 0.688 32.576 31.823 0.109 0.000 0.937 213 V HN 0.987 nan 8.190 nan 0.000 0.476 214 S N 5.233 120.833 115.700 -0.166 0.000 3.066 214 S HA 0.334 4.804 4.470 -0.000 0.000 0.235 214 S C -0.004 174.679 174.600 0.138 0.000 0.995 214 S CA 0.036 58.288 58.200 0.088 0.000 0.835 214 S CB 0.527 63.796 63.200 0.115 0.000 0.814 214 S HN 0.882 nan 8.310 nan 0.000 0.594 215 W N -0.127 121.034 121.300 -0.231 0.000 2.959 215 W HA 0.629 5.289 4.660 0.000 0.000 0.358 215 W C -0.642 175.765 176.519 -0.188 0.000 1.228 215 W CA -0.515 56.706 57.345 -0.207 0.000 1.183 215 W CB 0.345 29.687 29.460 -0.196 0.000 1.467 215 W HN 0.508 nan 8.180 nan 0.000 0.578 216 G N 0.384 109.283 108.800 0.165 0.000 2.523 216 G HA2 0.417 4.377 3.960 -0.000 0.000 0.291 216 G HA3 0.417 4.377 3.960 -0.000 0.000 0.291 216 G C -2.222 172.771 174.900 0.154 0.000 1.450 216 G CA -0.880 44.206 45.100 -0.023 0.000 0.790 216 G HN 0.573 nan 8.290 nan 0.000 0.496 220 c N 1.584 120.181 118.600 -0.004 0.000 2.534 220 c HA 0.722 5.292 4.570 -0.000 0.000 0.435 220 c C 0.444 174.543 174.090 0.015 0.000 1.329 220 c CA -0.320 56.014 56.329 0.008 0.000 1.675 220 c CB -2.083 40.438 42.510 0.018 0.000 2.384 220 c HN 0.726 nan 8.230 nan 0.000 0.605 221 T N -0.407 114.158 114.554 0.019 0.000 3.709 221 T HA 0.131 4.481 4.350 -0.000 0.000 0.378 221 T C -0.370 174.361 174.700 0.051 0.000 1.352 221 T CA -0.508 61.617 62.100 0.041 0.000 1.144 221 T CB 1.032 69.925 68.868 0.042 0.000 1.289 221 T HN -0.019 nan 8.240 nan 0.000 0.476 222 V N 2.758 122.691 119.914 0.031 0.000 2.617 222 V HA 0.358 4.478 4.120 -0.000 0.000 0.304 222 V C 1.670 177.747 176.094 -0.029 0.000 1.040 222 V CA 1.931 64.223 62.300 -0.013 0.000 1.149 222 V CB 0.391 32.211 31.823 -0.005 0.000 0.914 222 V HN 1.437 nan 8.190 nan 0.000 0.487 223 G N 3.271 111.973 108.800 -0.163 0.000 2.176 223 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.253 223 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.253 223 G C 0.103 174.652 174.900 -0.585 0.000 0.979 223 G CA 0.174 45.089 45.100 -0.309 0.000 0.641 223 G HN 0.779 nan 8.290 nan 0.000 0.530 224 H N -1.372 117.534 119.070 -0.273 0.000 2.834 224 H HA 0.734 5.289 4.556 -0.000 0.000 0.369 224 H C -0.810 174.227 175.328 -0.485 0.000 1.174 224 H CA -0.549 55.351 56.048 -0.246 0.000 1.165 224 H CB 1.653 31.368 29.762 -0.079 0.000 1.820 224 H HN 0.068 nan 8.280 nan 0.000 0.558 225 F N -0.805 119.202 119.950 0.096 0.000 2.598 225 F HA 0.448 4.975 4.527 0.000 0.000 0.327 225 F C 1.066 176.829 175.800 -0.062 0.000 1.057 225 F CA -0.787 57.229 58.000 0.027 0.000 0.957 225 F CB 1.373 40.368 39.000 -0.008 0.000 1.278 225 F HN 0.552 nan 8.300 nan 0.000 0.484 226 G N 0.500 109.403 108.800 0.172 0.000 2.467 226 G HA2 0.495 4.455 3.960 -0.000 0.000 0.257 226 G HA3 0.495 4.455 3.960 -0.000 0.000 0.257 226 G C -1.306 173.417 174.900 -0.295 0.000 1.227 226 G CA -0.356 44.687 45.100 -0.094 0.000 0.835 226 G HN 0.440 nan 8.290 nan 0.000 0.556 227 V N 1.860 121.302 119.914 -0.788 0.000 2.495 227 V HA 0.485 4.605 4.120 -0.000 0.000 0.298 227 V C -1.011 174.460 176.094 -1.039 0.000 1.031 227 V CA -0.694 61.060 62.300 -0.911 0.000 0.871 227 V CB 1.080 31.959 31.823 -1.573 0.000 0.988 227 V HN 0.646 nan 8.190 nan 0.000 0.432 228 Y N 0.601 120.457 120.300 -0.740 0.000 2.524 228 Y HA 0.511 5.061 4.550 -0.000 0.000 0.344 228 Y C 0.778 176.325 175.900 -0.588 0.000 1.012 228 Y CA -0.929 56.733 58.100 -0.731 0.000 1.068 228 Y CB 1.831 39.565 38.460 -1.210 0.000 1.249 228 Y HN 0.535 nan 8.280 nan 0.000 0.468 229 T N 2.732 117.219 114.554 -0.112 0.000 2.834 229 T HA 0.123 4.473 4.350 -0.000 0.000 0.298 229 T C 0.282 175.079 174.700 0.161 0.000 0.966 229 T CA -0.472 61.659 62.100 0.051 0.000 1.141 229 T CB 0.058 68.964 68.868 0.063 0.000 0.905 229 T HN 0.411 nan 8.240 nan 0.000 0.535 230 R N 3.879 124.561 120.500 0.304 0.000 2.441 230 R HA 0.172 4.512 4.340 -0.000 0.000 0.300 230 R C 1.014 177.559 176.300 0.408 0.000 1.284 230 R CA -0.247 56.116 56.100 0.438 0.000 1.069 230 R CB -0.365 30.136 30.300 0.334 0.000 1.087 230 R HN 0.537 nan 8.270 nan 0.000 0.519 231 V N 2.459 122.603 119.914 0.384 0.000 2.453 231 V HA -0.321 3.799 4.120 -0.000 0.000 0.252 231 V C 2.260 178.550 176.094 0.326 0.000 1.068 231 V CA 2.284 64.811 62.300 0.379 0.000 1.070 231 V CB -0.464 31.531 31.823 0.287 0.000 0.664 231 V HN 0.874 nan 8.190 nan 0.000 0.461 232 S N -0.418 115.400 115.700 0.196 0.000 2.419 232 S HA -0.277 4.193 4.470 -0.000 0.000 0.235 232 S C 1.800 176.454 174.600 0.091 0.000 1.019 232 S CA 1.227 59.491 58.200 0.107 0.000 0.982 232 S CB -0.424 62.782 63.200 0.009 0.000 0.789 232 S HN 0.639 nan 8.310 nan 0.000 0.490 233 Q N -0.060 119.772 119.800 0.054 0.000 2.369 233 Q HA 0.029 4.369 4.340 -0.000 0.000 0.206 233 Q C 0.630 176.534 176.000 -0.160 0.000 0.963 233 Q CA 1.005 56.748 55.803 -0.100 0.000 0.894 233 Q CB -0.253 28.341 28.738 -0.240 0.000 0.965 233 Q HN 0.872 nan 8.270 nan 0.000 0.475 234 Y N -0.973 119.491 120.300 0.274 0.000 2.531 234 Y HA 0.107 4.657 4.550 -0.000 0.000 0.249 234 Y C 1.797 177.909 175.900 0.354 0.000 1.168 234 Y CA -0.459 57.846 58.100 0.341 0.000 1.226 234 Y CB 0.299 38.881 38.460 0.203 0.000 1.177 234 Y HN -0.043 nan 8.280 nan 0.000 0.527 235 I N 0.522 121.294 120.570 0.337 0.000 2.118 235 I HA -0.287 3.883 4.170 -0.000 0.000 0.241 235 I C 1.871 178.119 176.117 0.219 0.000 1.070 235 I CA 1.666 63.112 61.300 0.244 0.000 1.327 235 I CB -0.999 37.097 38.000 0.160 0.000 1.034 235 I HN 0.243 nan 8.210 nan 0.000 0.405 236 E N -0.296 120.032 120.200 0.214 0.000 2.077 236 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 236 E C 1.936 178.663 176.600 0.211 0.000 0.989 236 E CA 1.428 57.927 56.400 0.164 0.000 0.800 236 E CB -0.505 29.273 29.700 0.129 0.000 0.746 236 E HN 0.568 nan 8.360 nan 0.000 0.452 237 W N 0.939 122.332 121.300 0.155 0.000 2.335 237 W HA -0.176 4.484 4.660 -0.000 0.000 0.311 237 W C 1.565 178.140 176.519 0.093 0.000 1.213 237 W CA 1.569 59.026 57.345 0.187 0.000 1.274 237 W CB -0.282 29.443 29.460 0.442 0.000 1.148 237 W HN 0.025 nan 8.180 nan 0.000 0.498 238 L N 0.201 121.564 121.223 0.232 0.000 2.017 238 L HA -0.272 4.068 4.340 -0.000 0.000 0.208 238 L C 2.870 179.595 176.870 -0.243 0.000 1.073 238 L CA 1.280 56.071 54.840 -0.082 0.000 0.745 238 L CB -1.211 40.911 42.059 0.106 0.000 0.894 238 L HN 0.016 nan 8.230 nan 0.000 0.432 239 Q N 0.247 119.984 119.800 -0.105 0.000 2.096 239 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 239 Q C 2.175 178.067 176.000 -0.180 0.000 0.982 239 Q CA 1.566 57.287 55.803 -0.136 0.000 0.850 239 Q CB -0.272 28.441 28.738 -0.042 0.000 0.901 239 Q HN 0.462 nan 8.270 nan 0.000 0.422 240 K N 0.653 120.958 120.400 -0.158 0.000 2.057 240 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 240 K C 2.232 178.684 176.600 -0.246 0.000 1.049 240 K CA 0.752 56.942 56.287 -0.162 0.000 0.931 240 K CB -0.079 32.347 32.500 -0.124 0.000 0.714 240 K HN 0.103 nan 8.250 nan 0.000 0.440 241 L N 0.501 121.486 121.223 -0.396 0.000 2.046 241 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 241 L C 2.553 179.139 176.870 -0.472 0.000 1.077 241 L CA 1.188 55.754 54.840 -0.456 0.000 0.747 241 L CB -0.263 41.388 42.059 -0.680 0.000 0.896 241 L HN 0.293 nan 8.230 nan 0.000 0.432 242 M N -1.004 118.198 119.600 -0.664 0.000 2.358 242 M HA -0.158 4.322 4.480 -0.000 0.000 0.264 242 M C 1.917 178.107 176.300 -0.183 0.000 1.064 242 M CA 1.403 56.241 55.300 -0.770 0.000 1.093 242 M CB -0.268 31.756 32.600 -0.960 0.000 1.401 242 M HN 0.167 nan 8.290 nan 0.000 0.440 243 R N 0.082 120.495 120.500 -0.145 0.000 2.310 243 R HA 0.066 4.406 4.340 -0.000 0.000 0.202 243 R C 0.817 177.112 176.300 -0.008 0.000 0.933 243 R CA 0.097 56.172 56.100 -0.042 0.000 1.054 243 R CB 0.098 30.366 30.300 -0.053 0.000 0.985 243 R HN 0.310 nan 8.270 nan 0.000 0.489 244 S N 0.260 115.951 115.700 -0.015 0.000 2.646 244 S HA 0.241 4.711 4.470 -0.000 0.000 0.276 244 S C 0.049 174.686 174.600 0.063 0.000 1.222 244 S CA -0.964 57.240 58.200 0.007 0.000 1.014 244 S CB 1.944 65.125 63.200 -0.031 0.000 0.991 244 S HN -0.090 nan 8.310 nan 0.000 0.533 245 E N 1.675 121.898 120.200 0.038 0.000 2.366 245 E HA 0.350 4.700 4.350 -0.000 0.000 0.266 245 E C -2.226 174.398 176.600 0.039 0.000 1.051 245 E CA -1.805 54.618 56.400 0.039 0.000 0.884 245 E CB 0.003 29.713 29.700 0.017 0.000 1.006 245 E HN 0.501 nan 8.360 nan 0.000 0.417 246 P HA 0.116 nan 4.420 nan 0.000 0.269 246 P C -0.378 176.921 177.300 -0.003 0.000 1.215 246 P CA 0.261 63.368 63.100 0.012 0.000 0.780 246 P CB 0.643 32.331 31.700 -0.018 0.000 0.898 247 R N 2.397 122.889 120.500 -0.014 0.000 2.740 247 R HA 0.458 4.798 4.340 -0.000 0.000 0.282 247 R C -2.278 174.001 176.300 -0.035 0.000 0.969 247 R CA -1.957 54.130 56.100 -0.022 0.000 0.918 247 R CB 1.301 31.587 30.300 -0.024 0.000 1.175 247 R HN 0.427 nan 8.270 nan 0.000 0.464 248 P HA 0.078 nan 4.420 nan 0.000 0.268 248 P C -0.211 177.058 177.300 -0.052 0.000 1.205 248 P CA 0.229 63.310 63.100 -0.031 0.000 0.771 248 P CB 0.672 32.362 31.700 -0.017 0.000 0.858 249 G N 1.181 109.942 108.800 -0.065 0.000 3.322 249 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.686 249 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.686 249 G C 0.416 175.198 174.900 -0.196 0.000 1.015 249 G CA -0.488 44.549 45.100 -0.104 0.000 0.826 249 G HN 0.283 nan 8.290 nan 0.000 0.538 250 V N 3.278 123.013 119.914 -0.299 0.000 2.233 250 V HA -0.095 4.025 4.120 -0.000 0.000 0.247 250 V C 1.968 177.668 176.094 -0.657 0.000 1.050 250 V CA 2.104 64.124 62.300 -0.467 0.000 1.010 250 V CB -0.595 30.911 31.823 -0.529 0.000 0.637 250 V HN 0.907 nan 8.190 nan 0.000 0.444 251 L N 0.942 121.589 121.223 -0.959 0.000 2.410 251 L HA 0.425 4.765 4.340 -0.000 0.000 0.273 251 L C -0.579 176.092 176.870 -0.331 0.000 1.152 251 L CA 0.292 54.673 54.840 -0.764 0.000 0.855 251 L CB 0.795 42.407 42.059 -0.744 0.000 1.129 251 L HN 0.241 nan 8.230 nan 0.000 0.463 252 L N 5.781 126.875 121.223 -0.216 0.000 2.406 252 L HA 0.541 4.881 4.340 -0.000 0.000 0.272 252 L C -0.727 176.143 176.870 -0.001 0.000 0.980 252 L CA -0.321 54.466 54.840 -0.088 0.000 0.831 252 L CB 1.483 43.496 42.059 -0.077 0.000 1.253 252 L HN 0.592 nan 8.230 nan 0.000 0.406 253 R N 3.991 124.517 120.500 0.043 0.000 2.229 253 R HA 0.798 5.138 4.340 -0.000 0.000 0.328 253 R C -0.724 175.660 176.300 0.139 0.000 1.009 253 R CA -0.431 55.737 56.100 0.114 0.000 0.864 253 R CB 1.423 31.785 30.300 0.103 0.000 1.085 253 R HN 0.762 nan 8.270 nan 0.000 0.453 254 A N 5.247 128.217 122.820 0.249 0.000 2.337 254 A HA 0.573 4.893 4.320 -0.000 0.000 0.329 254 A C -2.420 175.410 177.584 0.410 0.000 1.146 254 A CA -2.134 50.068 52.037 0.274 0.000 0.800 254 A CB 0.988 20.108 19.000 0.200 0.000 1.220 254 A HN 0.402 nan 8.150 nan 0.000 0.472 255 P HA 0.205 nan 4.420 nan 0.000 0.264 255 P C -1.065 176.481 177.300 0.411 0.000 1.193 255 P CA 0.646 63.898 63.100 0.255 0.000 0.763 255 P CB 0.060 31.845 31.700 0.142 0.000 0.810 256 F N 4.986 124.998 119.950 0.104 0.000 2.529 256 F HA 0.543 5.070 4.527 0.000 0.000 0.320 256 F C -2.305 173.463 175.800 -0.053 0.000 1.118 256 F CA -2.687 55.297 58.000 -0.026 0.000 0.915 256 F CB 0.875 39.654 39.000 -0.370 0.000 1.161 256 F HN 0.271 nan 8.300 nan 0.000 0.445 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.411 63.100 -1.148 0.000 0.800 257 P CB 0.000 31.287 31.700 -0.688 0.000 0.726