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 1op0_1_A DATA FIRST_RESID 16 DATA SEQUENCE VIGGNEcDIN EHRFLVAFFN TXTGFFcGGT LINPEWVVTA AHcDSXTDFQ DATA SEQUENCE MQLGVHSKKV LNEDEQTRNP KEKFICPNKN NEVLDKDIML IKLDKPISNS DATA SEQUENCE KHIAPLSLPS XSPPXSVGSV cRIMGWGSIT PVKETFPDVP YcANINLLDH DATA SEQUENCE AVcQAGPELL AEYRTLcAGI GGKDTcGGDS GGPLIcNXXX XGQFQGIVSY DATA SEQUENCE GAHPcQGPKP GIYTNVFDYT DWIQRNIAGP 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 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.114 176.094 0.034 0.000 1.182 16 V CA 0.000 62.340 62.300 0.066 0.000 1.235 16 V CB 0.000 31.885 31.823 0.103 0.000 1.184 17 I N 1.071 121.664 120.570 0.038 0.000 2.750 17 I HA 0.950 5.120 4.170 -0.000 0.000 0.308 17 I C 1.048 177.196 176.117 0.051 0.000 1.016 17 I CA 0.168 61.481 61.300 0.022 0.000 1.098 17 I CB 2.070 40.069 38.000 -0.001 0.000 1.279 17 I HN 1.126 nan 8.210 nan 0.000 0.454 18 G N 2.364 111.195 108.800 0.051 0.000 2.143 18 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.248 18 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.248 18 G C 0.177 175.122 174.900 0.076 0.000 0.991 18 G CA 0.129 45.262 45.100 0.055 0.000 0.689 18 G HN 1.389 nan 8.290 nan 0.000 0.522 19 G N -1.097 107.777 108.800 0.123 0.000 3.209 19 G HA2 0.718 4.678 3.960 -0.000 0.000 0.236 19 G HA3 0.718 4.678 3.960 -0.000 0.000 0.236 19 G C -0.538 174.454 174.900 0.152 0.000 1.329 19 G CA -0.336 44.839 45.100 0.125 0.000 1.015 19 G HN 0.347 nan 8.290 nan 0.000 0.571 20 N N -0.669 118.043 118.700 0.019 0.000 2.697 20 N HA 0.219 4.959 4.740 -0.000 0.000 0.272 20 N C -1.118 174.022 175.510 -0.615 0.000 1.381 20 N CA -0.670 52.255 53.050 -0.209 0.000 0.797 20 N CB 2.320 40.735 38.487 -0.121 0.000 1.523 20 N HN 0.630 nan 8.380 nan 0.000 0.518 21 E N 0.587 120.277 120.200 -0.851 0.000 2.414 21 E HA 0.079 4.429 4.350 -0.000 0.000 0.263 21 E C -0.368 176.061 176.600 -0.286 0.000 1.000 21 E CA -0.192 55.754 56.400 -0.755 0.000 0.914 21 E CB 0.546 29.982 29.700 -0.440 0.000 0.948 21 E HN 0.387 nan 8.360 nan 0.000 0.444 22 c N 3.875 122.376 118.600 -0.166 0.000 2.656 22 c HA 0.072 4.642 4.570 -0.000 0.000 0.391 22 c C 0.509 174.688 174.090 0.148 0.000 1.300 22 c CA -0.515 55.821 56.329 0.013 0.000 2.302 22 c CB 0.132 42.666 42.510 0.041 0.000 2.655 22 c HN 0.812 nan 8.230 nan 0.000 0.656 23 D N 0.251 120.712 120.400 0.102 0.000 2.382 23 D HA 0.059 4.699 4.640 -0.000 0.000 0.245 23 D C 0.892 177.211 176.300 0.032 0.000 1.120 23 D CA -0.117 53.907 54.000 0.038 0.000 0.890 23 D CB 0.402 41.203 40.800 0.001 0.000 1.201 23 D HN 0.529 nan 8.370 nan 0.000 0.433 24 I N 2.904 123.368 120.570 -0.177 0.000 2.700 24 I HA -0.185 3.985 4.170 -0.000 0.000 0.261 24 I C 0.618 176.571 176.117 -0.273 0.000 1.219 24 I CA 0.833 61.885 61.300 -0.414 0.000 1.463 24 I CB 0.015 37.703 38.000 -0.519 0.000 1.092 24 I HN 0.409 nan 8.210 nan 0.000 0.452 25 N N 0.625 119.209 118.700 -0.194 0.000 2.205 25 N HA -0.016 4.724 4.740 -0.000 0.000 0.201 25 N C 0.909 176.296 175.510 -0.206 0.000 1.128 25 N CA 0.311 53.243 53.050 -0.197 0.000 0.867 25 N CB 0.327 38.735 38.487 -0.132 0.000 0.996 25 N HN 0.613 nan 8.380 nan 0.000 0.503 26 E N 0.479 120.574 120.200 -0.175 0.000 2.465 26 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 26 E C -0.166 176.337 176.600 -0.163 0.000 1.053 26 E CA 0.112 56.462 56.400 -0.084 0.000 0.869 26 E CB -0.347 29.370 29.700 0.028 0.000 0.977 26 E HN 0.431 nan 8.360 nan 0.000 0.483 27 H N -1.417 117.460 119.070 -0.322 0.000 2.779 27 H HA 0.447 5.003 4.556 -0.001 0.000 0.230 27 H C 0.508 175.416 175.328 -0.700 0.000 1.365 27 H CA -0.869 54.752 56.048 -0.710 0.000 1.086 27 H CB 0.120 29.662 29.762 -0.367 0.000 2.038 27 H HN -0.057 nan 8.280 nan 0.000 0.558 28 R N 0.214 120.311 120.500 -0.672 0.000 2.193 28 R HA -0.056 4.284 4.340 -0.000 0.000 0.229 28 R C 0.388 176.573 176.300 -0.192 0.000 1.110 28 R CA 1.726 57.638 56.100 -0.312 0.000 0.988 28 R CB -0.256 29.948 30.300 -0.159 0.000 0.871 28 R HN 0.502 nan 8.270 nan 0.000 0.458 29 F N -0.826 119.170 119.950 0.076 0.000 2.776 29 F HA 0.244 4.771 4.527 0.000 0.000 0.300 29 F C 0.523 176.371 175.800 0.081 0.000 1.116 29 F CA -1.082 56.948 58.000 0.050 0.000 1.375 29 F CB -0.383 38.607 39.000 -0.016 0.000 1.109 29 F HN -0.187 nan 8.300 nan 0.000 0.585 30 L N 2.510 123.751 121.223 0.029 0.000 2.410 30 L HA 0.439 4.779 4.340 -0.000 0.000 0.273 30 L C -0.456 176.583 176.870 0.282 0.000 1.144 30 L CA -0.362 54.610 54.840 0.219 0.000 0.863 30 L CB 0.738 42.862 42.059 0.108 0.000 1.140 30 L HN -0.024 nan 8.230 nan 0.000 0.463 31 V N 5.092 125.184 119.914 0.297 0.000 2.513 31 V HA 0.764 4.884 4.120 -0.000 0.000 0.299 31 V C 0.212 176.455 176.094 0.248 0.000 1.035 31 V CA -0.582 61.856 62.300 0.229 0.000 0.889 31 V CB 1.379 33.317 31.823 0.191 0.000 0.988 31 V HN 0.963 nan 8.190 nan 0.000 0.440 32 A N 4.286 127.080 122.820 -0.043 0.000 2.276 32 A HA 0.823 5.143 4.320 -0.000 0.000 0.316 32 A C -0.985 176.371 177.584 -0.379 0.000 1.229 32 A CA -0.264 51.529 52.037 -0.405 0.000 0.851 32 A CB 0.198 18.400 19.000 -1.329 0.000 1.165 32 A HN 0.569 nan 8.150 nan 0.000 0.513 33 F N 2.626 122.216 119.950 -0.599 0.000 2.408 33 F HA 0.657 5.183 4.527 -0.001 0.000 0.344 33 F C 0.015 175.293 175.800 -0.870 0.000 1.112 33 F CA -0.479 57.088 58.000 -0.721 0.000 1.096 33 F CB 1.191 39.583 39.000 -1.014 0.000 1.129 33 F HN 0.593 nan 8.300 nan 0.000 0.486 34 F N 1.565 121.247 119.950 -0.446 0.000 2.711 34 F HA 0.739 5.266 4.527 -0.000 0.000 0.313 34 F C -1.410 174.582 175.800 0.319 0.000 1.141 34 F CA -1.248 56.704 58.000 -0.080 0.000 0.941 34 F CB 1.291 40.247 39.000 -0.073 0.000 1.349 34 F HN 0.401 nan 8.300 nan 0.000 0.464 35 N N -1.386 117.614 118.700 0.501 0.000 3.229 35 N HA 0.553 5.293 4.740 -0.000 0.000 0.315 35 N C -0.735 175.006 175.510 0.384 0.000 1.520 35 N CA -0.284 52.946 53.050 0.300 0.000 0.769 35 N CB 0.390 39.021 38.487 0.240 0.000 1.766 35 N HN 0.850 nan 8.380 nan 0.000 0.618 39 G N 0.985 109.911 108.800 0.209 0.000 2.362 39 G HA2 0.363 4.323 3.960 -0.000 0.000 0.288 39 G HA3 0.363 4.323 3.960 -0.000 0.000 0.288 39 G C -1.939 173.212 174.900 0.419 0.000 1.305 39 G CA -1.091 44.128 45.100 0.199 0.000 0.910 39 G HN 0.086 nan 8.290 nan 0.000 0.518 40 F N 1.082 121.007 119.950 -0.043 0.000 2.518 40 F HA 0.528 5.055 4.527 0.000 0.000 0.359 40 F C 1.433 177.212 175.800 -0.035 0.000 1.118 40 F CA -0.048 57.890 58.000 -0.102 0.000 1.287 40 F CB 0.560 39.399 39.000 -0.269 0.000 1.132 40 F HN 0.554 nan 8.300 nan 0.000 0.587 41 F N -1.392 118.634 119.950 0.126 0.000 2.975 41 F HA 0.553 5.079 4.527 -0.001 0.000 0.366 41 F C -0.279 175.526 175.800 0.008 0.000 1.071 41 F CA -1.075 56.942 58.000 0.027 0.000 1.102 41 F CB -0.162 38.839 39.000 0.002 0.000 1.176 41 F HN 0.289 nan 8.300 nan 0.000 0.545 42 c N 0.332 118.722 118.600 -0.351 0.000 3.306 42 c HA 0.813 5.383 4.570 -0.000 0.000 0.335 42 c C 0.426 174.403 174.090 -0.188 0.000 1.382 42 c CA -0.453 55.712 56.329 -0.274 0.000 1.254 42 c CB 1.267 43.472 42.510 -0.507 0.000 1.555 42 c HN 0.721 nan 8.230 nan 0.000 0.463 43 G N -0.288 108.435 108.800 -0.128 0.000 2.644 43 G HA2 0.859 4.818 3.960 -0.000 0.000 0.307 43 G HA3 0.859 4.818 3.960 -0.000 0.000 0.307 43 G C -0.582 174.288 174.900 -0.049 0.000 1.250 43 G CA 0.076 45.225 45.100 0.081 0.000 0.996 43 G HN 1.395 nan 8.290 nan 0.000 0.489 44 G N -1.699 107.237 108.800 0.226 0.000 2.623 44 G HA2 0.570 4.529 3.960 -0.000 0.000 0.290 44 G HA3 0.570 4.529 3.960 -0.000 0.000 0.290 44 G C -1.338 173.711 174.900 0.250 0.000 1.437 44 G CA -0.398 44.865 45.100 0.271 0.000 0.798 44 G HN 0.675 nan 8.290 nan 0.000 0.488 45 T N 0.732 115.391 114.554 0.175 0.000 2.812 45 T HA 0.445 4.795 4.350 -0.000 0.000 0.282 45 T C -0.646 174.109 174.700 0.092 0.000 0.990 45 T CA -0.361 61.760 62.100 0.035 0.000 0.960 45 T CB 1.659 70.251 68.868 -0.460 0.000 0.948 45 T HN 0.536 nan 8.240 nan 0.000 0.438 46 L N 5.675 126.980 121.223 0.138 0.000 2.325 46 L HA 0.443 4.782 4.340 -0.000 0.000 0.284 46 L C 0.892 177.830 176.870 0.114 0.000 1.089 46 L CA -0.020 54.911 54.840 0.151 0.000 0.836 46 L CB -0.135 42.021 42.059 0.161 0.000 1.184 46 L HN 0.777 nan 8.230 nan 0.000 0.444 47 I N 1.752 122.408 120.570 0.142 0.000 3.941 47 I HA 0.367 4.537 4.170 -0.000 0.000 0.321 47 I C 0.146 176.342 176.117 0.131 0.000 1.284 47 I CA -0.088 61.286 61.300 0.123 0.000 1.226 47 I CB -0.150 37.949 38.000 0.166 0.000 1.045 47 I HN 0.689 nan 8.210 nan 0.000 0.420 48 N N 0.234 119.035 118.700 0.168 0.000 3.348 48 N HA 0.221 4.961 4.740 -0.000 0.000 0.233 48 N C -2.754 172.860 175.510 0.174 0.000 1.440 48 N CA -1.098 52.048 53.050 0.160 0.000 0.887 48 N CB 0.861 39.447 38.487 0.166 0.000 1.410 48 N HN -0.354 nan 8.380 nan 0.000 0.502 49 P HA -0.111 nan 4.420 nan 0.000 0.218 49 P C 0.089 177.439 177.300 0.083 0.000 1.150 49 P CA 1.905 65.067 63.100 0.102 0.000 0.841 49 P CB 0.193 31.943 31.700 0.083 0.000 0.784 50 E N -4.100 116.176 120.200 0.126 0.000 2.583 50 E HA 0.092 4.442 4.350 -0.000 0.000 0.213 50 E C -0.450 176.007 176.600 -0.238 0.000 0.989 50 E CA -0.209 56.151 56.400 -0.068 0.000 0.991 50 E CB 0.247 29.849 29.700 -0.163 0.000 1.040 50 E HN 0.271 nan 8.360 nan 0.000 0.481 51 W N 0.627 121.957 121.300 0.049 0.000 2.883 51 W HA 0.501 5.162 4.660 0.002 0.000 0.335 51 W C -0.682 175.894 176.519 0.095 0.000 1.083 51 W CA -0.669 56.718 57.345 0.070 0.000 1.233 51 W CB 1.348 30.836 29.460 0.047 0.000 1.412 51 W HN -0.338 nan 8.180 nan 0.000 0.490 52 V N 3.356 123.487 119.914 0.361 0.000 2.604 52 V HA 0.601 4.720 4.120 -0.000 0.000 0.305 52 V C -0.662 175.653 176.094 0.367 0.000 1.043 52 V CA -1.130 61.357 62.300 0.312 0.000 0.888 52 V CB 1.866 33.846 31.823 0.263 0.000 0.995 52 V HN 0.298 nan 8.190 nan 0.000 0.429 53 V N 3.514 123.626 119.914 0.330 0.000 2.513 53 V HA 0.786 4.905 4.120 -0.000 0.000 0.299 53 V C 0.131 176.388 176.094 0.272 0.000 1.035 53 V CA -0.012 62.488 62.300 0.334 0.000 0.889 53 V CB 1.791 33.861 31.823 0.412 0.000 0.988 53 V HN 1.029 nan 8.190 nan 0.000 0.440 54 T N 2.531 117.192 114.554 0.177 0.000 2.618 54 T HA 0.764 5.113 4.350 -0.000 0.000 0.293 54 T C -0.938 173.732 174.700 -0.051 0.000 1.093 54 T CA 0.203 62.294 62.100 -0.015 0.000 1.061 54 T CB 1.714 70.380 68.868 -0.337 0.000 1.498 54 T HN 0.983 nan 8.240 nan 0.000 0.494 55 A N 0.424 123.125 122.820 -0.198 0.000 2.310 55 A HA 0.739 5.058 4.320 -0.000 0.000 0.299 55 A C 1.448 178.911 177.584 -0.201 0.000 1.147 55 A CA 0.228 52.151 52.037 -0.190 0.000 0.818 55 A CB 0.416 19.230 19.000 -0.311 0.000 1.096 55 A HN 1.185 nan 8.150 nan 0.000 0.495 56 A N 1.160 123.930 122.820 -0.085 0.000 1.978 56 A HA -0.168 4.151 4.320 -0.000 0.000 0.220 56 A C 1.702 179.270 177.584 -0.028 0.000 1.170 56 A CA 1.787 53.806 52.037 -0.029 0.000 0.636 56 A CB -0.947 18.052 19.000 -0.002 0.000 0.810 56 A HN 1.084 nan 8.150 nan 0.000 0.448 57 H N -2.462 116.582 119.070 -0.044 0.000 2.556 57 H HA 0.055 4.611 4.556 -0.001 0.000 0.268 57 H C 1.172 176.474 175.328 -0.043 0.000 0.996 57 H CA 1.008 57.035 56.048 -0.035 0.000 1.157 57 H CB -0.590 29.158 29.762 -0.022 0.000 1.355 57 H HN 0.387 nan 8.280 nan 0.000 0.597 58 c N 1.172 119.550 118.600 -0.370 0.000 2.697 58 c HA 0.064 4.634 4.570 -0.000 0.000 0.267 58 c C 0.827 174.824 174.090 -0.155 0.000 1.278 58 c CA -0.352 55.804 56.329 -0.288 0.000 1.708 58 c CB -1.072 41.126 42.510 -0.520 0.000 1.860 58 c HN 0.530 nan 8.230 nan 0.000 0.589 59 D N 1.347 121.689 120.400 -0.096 0.000 2.414 59 D HA 0.337 4.976 4.640 -0.000 0.000 0.242 59 D C 0.311 176.627 176.300 0.027 0.000 1.129 59 D CA 0.818 54.821 54.000 0.005 0.000 0.885 59 D CB 0.791 41.636 40.800 0.074 0.000 1.198 59 D HN 0.478 nan 8.370 nan 0.000 0.437 63 D N 0.758 121.189 120.400 0.051 0.000 2.575 63 D HA 0.584 5.224 4.640 -0.000 0.000 0.250 63 D C -1.202 175.154 176.300 0.093 0.000 1.279 63 D CA -0.404 53.581 54.000 -0.025 0.000 0.925 63 D CB 1.759 42.538 40.800 -0.034 0.000 1.261 63 D HN 0.444 nan 8.370 nan 0.000 0.567 64 F N 0.695 120.608 119.950 -0.060 0.000 2.741 64 F HA 0.533 5.059 4.527 -0.001 0.000 0.311 64 F C -1.518 174.099 175.800 -0.305 0.000 1.149 64 F CA -0.805 57.139 58.000 -0.092 0.000 0.930 64 F CB 1.035 40.164 39.000 0.216 0.000 1.312 64 F HN 0.117 nan 8.300 nan 0.000 0.450 65 Q N 1.331 120.880 119.800 -0.417 0.000 2.587 65 Q HA 0.758 5.098 4.340 -0.000 0.000 0.293 65 Q C -1.597 174.022 176.000 -0.634 0.000 1.083 65 Q CA -1.369 54.058 55.803 -0.628 0.000 0.792 65 Q CB 3.390 31.653 28.738 -0.792 0.000 1.484 65 Q HN 0.774 nan 8.270 nan 0.000 0.446 66 M N 1.212 120.570 119.600 -0.402 0.000 2.395 66 M HA 0.368 4.848 4.480 -0.000 0.000 0.307 66 M C -1.195 175.085 176.300 -0.034 0.000 1.091 66 M CA -0.756 54.336 55.300 -0.347 0.000 0.919 66 M CB 2.356 34.657 32.600 -0.498 0.000 1.662 66 M HN 0.344 nan 8.290 nan 0.000 0.440 67 Q N 2.924 122.711 119.800 -0.022 0.000 2.333 67 Q HA 0.617 4.957 4.340 -0.000 0.000 0.265 67 Q C -1.822 174.141 176.000 -0.062 0.000 0.989 67 Q CA -0.269 55.515 55.803 -0.032 0.000 0.842 67 Q CB 1.280 29.908 28.738 -0.183 0.000 1.262 67 Q HN 0.611 nan 8.270 nan 0.000 0.451 68 L N 2.171 123.390 121.223 -0.006 0.000 2.334 68 L HA 0.663 5.003 4.340 -0.000 0.000 0.272 68 L C 1.006 177.919 176.870 0.072 0.000 1.020 68 L CA -0.017 54.849 54.840 0.043 0.000 0.812 68 L CB 1.307 43.389 42.059 0.039 0.000 1.264 68 L HN 0.972 nan 8.230 nan 0.000 0.439 69 G N 2.244 111.117 108.800 0.122 0.000 2.153 69 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.252 69 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.252 69 G C -0.029 174.957 174.900 0.143 0.000 0.994 69 G CA 0.133 45.318 45.100 0.141 0.000 0.698 69 G HN 0.355 nan 8.290 nan 0.000 0.521 70 V N -0.489 119.556 119.914 0.218 0.000 2.567 70 V HA 0.655 4.775 4.120 -0.000 0.000 0.289 70 V C 0.974 177.401 176.094 0.555 0.000 1.049 70 V CA 0.474 62.937 62.300 0.272 0.000 0.969 70 V CB 1.677 33.600 31.823 0.167 0.000 0.995 70 V HN 0.502 nan 8.190 nan 0.000 0.471 71 H N 1.820 121.106 119.070 0.360 0.000 2.654 71 H HA 0.323 4.879 4.556 -0.001 0.000 0.170 71 H C 1.138 176.711 175.328 0.409 0.000 1.045 71 H CA 0.937 57.239 56.048 0.424 0.000 1.178 71 H CB 0.547 30.449 29.762 0.233 0.000 1.162 71 H HN 0.628 nan 8.280 nan 0.000 0.399 72 S N 0.360 116.228 115.700 0.280 0.000 2.525 72 S HA 0.201 4.670 4.470 -0.000 0.000 0.278 72 S C 0.566 175.211 174.600 0.075 0.000 1.234 72 S CA -0.517 57.780 58.200 0.161 0.000 1.058 72 S CB 0.881 64.176 63.200 0.159 0.000 0.983 72 S HN 0.478 nan 8.310 nan 0.000 0.495 73 K N 2.789 123.173 120.400 -0.026 0.000 2.288 73 K HA 0.040 4.360 4.320 -0.000 0.000 0.201 73 K C 1.604 178.130 176.600 -0.124 0.000 1.048 73 K CA 0.905 57.080 56.287 -0.187 0.000 0.956 73 K CB 0.086 32.345 32.500 -0.401 0.000 0.746 73 K HN 0.548 nan 8.250 nan 0.000 0.461 74 K N 0.238 120.603 120.400 -0.059 0.000 2.202 74 K HA 0.077 4.397 4.320 -0.000 0.000 0.201 74 K C 0.187 176.776 176.600 -0.018 0.000 1.051 74 K CA 0.380 56.642 56.287 -0.041 0.000 0.977 74 K CB 0.712 33.199 32.500 -0.022 0.000 0.792 74 K HN -0.153 nan 8.250 nan 0.000 0.469 75 V N 3.451 123.369 119.914 0.007 0.000 2.328 75 V HA 0.208 4.328 4.120 -0.000 0.000 0.278 75 V C -0.124 175.975 176.094 0.008 0.000 1.021 75 V CA -0.662 61.645 62.300 0.012 0.000 0.838 75 V CB 0.960 32.801 31.823 0.031 0.000 0.999 75 V HN 0.159 nan 8.190 nan 0.000 0.447 76 L N 4.614 125.832 121.223 -0.008 0.000 2.456 76 L HA 0.231 4.570 4.340 -0.000 0.000 0.272 76 L C 0.623 177.476 176.870 -0.028 0.000 1.189 76 L CA 0.138 54.968 54.840 -0.016 0.000 0.846 76 L CB 0.172 42.220 42.059 -0.019 0.000 1.111 76 L HN 0.570 nan 8.230 nan 0.000 0.475 77 N N 1.876 120.546 118.700 -0.051 0.000 2.524 77 N HA 0.026 4.766 4.740 -0.000 0.000 0.283 77 N C 1.003 176.495 175.510 -0.031 0.000 1.142 77 N CA -0.414 52.567 53.050 -0.114 0.000 0.984 77 N CB 1.353 39.674 38.487 -0.276 0.000 1.155 77 N HN 0.571 nan 8.380 nan 0.000 0.467 78 E N 1.092 121.298 120.200 0.010 0.000 2.118 78 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 78 E C -0.042 176.587 176.600 0.048 0.000 0.992 78 E CA 1.412 57.834 56.400 0.037 0.000 0.804 78 E CB -0.191 29.543 29.700 0.055 0.000 0.741 78 E HN 0.639 nan 8.360 nan 0.000 0.458 79 D N 0.902 121.354 120.400 0.087 0.000 2.358 79 D HA 0.047 4.686 4.640 -0.000 0.000 0.224 79 D C 0.012 176.352 176.300 0.066 0.000 1.123 79 D CA -0.302 53.748 54.000 0.083 0.000 0.833 79 D CB -0.423 40.448 40.800 0.117 0.000 0.946 79 D HN 0.198 nan 8.370 nan 0.000 0.505 80 E N 0.657 120.882 120.200 0.041 0.000 2.414 80 E HA 0.013 4.362 4.350 -0.000 0.000 0.263 80 E C -0.251 176.362 176.600 0.021 0.000 1.000 80 E CA 0.238 56.654 56.400 0.028 0.000 0.914 80 E CB 0.513 30.216 29.700 0.005 0.000 0.948 80 E HN 0.121 nan 8.360 nan 0.000 0.444 81 Q N 1.900 121.713 119.800 0.021 0.000 2.394 81 Q HA 0.358 4.697 4.340 -0.000 0.000 0.273 81 Q C -1.028 174.979 176.000 0.012 0.000 1.089 81 Q CA -0.658 55.154 55.803 0.014 0.000 0.812 81 Q CB 2.363 31.110 28.738 0.015 0.000 1.353 81 Q HN 0.456 nan 8.270 nan 0.000 0.438 82 T N 2.289 116.851 114.554 0.015 0.000 2.823 82 T HA 0.652 5.002 4.350 -0.000 0.000 0.279 82 T C -0.264 174.430 174.700 -0.010 0.000 0.998 82 T CA -0.738 61.383 62.100 0.034 0.000 0.994 82 T CB 1.128 70.040 68.868 0.072 0.000 0.960 82 T HN 0.149 nan 8.240 nan 0.000 0.448 83 R N 2.352 122.825 120.500 -0.045 0.000 2.808 83 R HA 0.522 4.862 4.340 -0.000 0.000 0.272 83 R C -0.794 175.412 176.300 -0.157 0.000 0.995 83 R CA -0.868 55.176 56.100 -0.093 0.000 0.917 83 R CB 1.809 32.052 30.300 -0.095 0.000 1.217 83 R HN 0.597 nan 8.270 nan 0.000 0.471 84 N N 1.876 120.472 118.700 -0.172 0.000 2.335 84 N HA 0.428 5.168 4.740 -0.000 0.000 0.304 84 N C -2.554 172.810 175.510 -0.243 0.000 1.135 84 N CA -1.504 51.402 53.050 -0.240 0.000 0.817 84 N CB 2.436 40.796 38.487 -0.212 0.000 1.294 84 N HN 0.184 nan 8.380 nan 0.000 0.497 85 P HA 0.153 nan 4.420 nan 0.000 0.279 85 P C 0.227 177.398 177.300 -0.216 0.000 1.318 85 P CA -0.019 62.933 63.100 -0.246 0.000 0.819 85 P CB 1.249 32.746 31.700 -0.337 0.000 0.927 86 K N 3.310 123.600 120.400 -0.183 0.000 2.044 86 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 86 K C 0.371 176.878 176.600 -0.155 0.000 1.049 86 K CA 1.047 57.237 56.287 -0.163 0.000 0.945 86 K CB 0.368 32.772 32.500 -0.160 0.000 0.724 86 K HN 0.479 nan 8.250 nan 0.000 0.440 87 E N -0.157 119.947 120.200 -0.160 0.000 2.356 87 E HA 0.278 4.628 4.350 -0.000 0.000 0.275 87 E C -1.574 174.889 176.600 -0.229 0.000 0.904 87 E CA -0.774 55.493 56.400 -0.222 0.000 0.757 87 E CB 2.450 32.058 29.700 -0.154 0.000 1.232 87 E HN -0.024 nan 8.360 nan 0.000 0.442 88 K N 1.815 121.972 120.400 -0.406 0.000 2.378 88 K HA 0.578 4.898 4.320 -0.000 0.000 0.252 88 K C -1.311 175.023 176.600 -0.444 0.000 0.931 88 K CA -0.673 55.504 56.287 -0.182 0.000 0.794 88 K CB 1.520 34.023 32.500 0.006 0.000 1.181 88 K HN 0.273 nan 8.250 nan 0.000 0.425 89 F N 3.192 123.287 119.950 0.242 0.000 2.539 89 F HA 0.488 5.016 4.527 0.001 0.000 0.318 89 F C 0.049 176.086 175.800 0.395 0.000 1.135 89 F CA -1.027 57.146 58.000 0.288 0.000 0.915 89 F CB 1.237 40.387 39.000 0.250 0.000 1.176 89 F HN 0.375 nan 8.300 nan 0.000 0.440 90 I N -1.319 119.547 120.570 0.493 0.000 2.957 90 I HA 0.677 4.847 4.170 -0.000 0.000 0.310 90 I C -0.611 175.689 176.117 0.305 0.000 1.063 90 I CA -1.046 60.464 61.300 0.350 0.000 1.033 90 I CB 1.750 39.847 38.000 0.163 0.000 1.230 90 I HN 0.431 nan 8.210 nan 0.000 0.447 91 C N 4.273 123.551 119.300 -0.037 0.000 2.590 91 C HA 0.100 4.559 4.460 -0.000 0.000 0.411 91 C C -0.922 174.081 174.990 0.021 0.000 1.420 91 C CA -0.011 58.901 59.018 -0.176 0.000 1.643 91 C CB -0.481 27.051 27.740 -0.347 0.000 2.528 91 C HN 0.684 nan 8.230 nan 0.000 0.606 92 P HA -0.077 nan 4.420 nan 0.000 0.218 92 P C 0.784 178.112 177.300 0.046 0.000 1.149 92 P CA 1.235 64.396 63.100 0.102 0.000 0.817 92 P CB -0.064 31.719 31.700 0.138 0.000 0.785 93 N N -0.717 117.990 118.700 0.011 0.000 2.455 93 N HA 0.029 4.769 4.740 -0.000 0.000 0.258 93 N C 0.314 175.818 175.510 -0.009 0.000 1.158 93 N CA -0.024 53.027 53.050 0.001 0.000 0.893 93 N CB -0.030 38.453 38.487 -0.006 0.000 1.173 93 N HN 0.213 nan 8.380 nan 0.000 0.503 94 K N 0.499 120.894 120.400 -0.009 0.000 2.779 94 K HA 0.290 4.609 4.320 -0.000 0.000 0.272 94 K C 0.168 176.771 176.600 0.004 0.000 0.983 94 K CA -0.431 55.848 56.287 -0.013 0.000 1.543 94 K CB 0.610 33.091 32.500 -0.031 0.000 2.262 94 K HN -0.103 nan 8.250 nan 0.000 0.837 95 N N -0.574 118.131 118.700 0.008 0.000 2.036 95 N HA 0.074 4.814 4.740 -0.000 0.000 0.228 95 N C -0.107 175.405 175.510 0.004 0.000 1.368 95 N CA 0.121 53.175 53.050 0.006 0.000 0.846 95 N CB 0.529 39.023 38.487 0.013 0.000 1.145 95 N HN 0.342 nan 8.380 nan 0.000 0.502 96 N N 0.858 119.562 118.700 0.006 0.000 2.280 96 N HA 0.098 4.837 4.740 -0.000 0.000 0.192 96 N C -0.668 174.844 175.510 0.003 0.000 1.109 96 N CA 0.410 53.464 53.050 0.007 0.000 0.855 96 N CB 0.712 39.207 38.487 0.014 0.000 0.974 96 N HN 0.194 nan 8.380 nan 0.000 0.482 97 E N 0.218 120.411 120.200 -0.011 0.000 2.207 97 E HA 0.109 4.458 4.350 -0.000 0.000 0.250 97 E C 0.072 176.596 176.600 -0.126 0.000 0.890 97 E CA -0.202 56.173 56.400 -0.042 0.000 0.749 97 E CB 2.005 31.717 29.700 0.019 0.000 1.193 97 E HN -0.110 nan 8.360 nan 0.000 0.423 98 V N 4.438 124.276 119.914 -0.127 0.000 2.720 98 V HA -0.170 3.950 4.120 -0.000 0.000 0.256 98 V C 1.247 177.188 176.094 -0.255 0.000 1.082 98 V CA 1.693 63.911 62.300 -0.136 0.000 1.101 98 V CB -0.097 31.677 31.823 -0.082 0.000 0.693 98 V HN 0.688 nan 8.190 nan 0.000 0.479 99 L N -0.262 120.675 121.223 -0.476 0.000 2.592 99 L HA 0.234 4.574 4.340 -0.000 0.000 0.227 99 L C 0.543 176.823 176.870 -0.984 0.000 1.127 99 L CA 0.063 54.457 54.840 -0.743 0.000 0.884 99 L CB 0.039 41.523 42.059 -0.959 0.000 1.065 99 L HN 0.310 nan 8.230 nan 0.000 0.457 100 D N 1.359 121.339 120.400 -0.700 0.000 2.316 100 D HA 0.096 4.736 4.640 -0.000 0.000 0.245 100 D C -0.004 176.193 176.300 -0.172 0.000 1.171 100 D CA -0.237 53.537 54.000 -0.376 0.000 0.856 100 D CB 0.434 41.184 40.800 -0.085 0.000 1.090 100 D HN -0.060 nan 8.370 nan 0.000 0.476 101 K N 2.685 123.034 120.400 -0.086 0.000 3.451 101 K HA -0.237 4.083 4.320 -0.000 0.000 0.273 101 K C -0.732 175.751 176.600 -0.195 0.000 0.944 101 K CA 0.412 56.638 56.287 -0.102 0.000 0.734 101 K CB -0.885 31.571 32.500 -0.073 0.000 1.437 101 K HN 0.491 nan 8.250 nan 0.000 0.454 102 D N 1.811 122.106 120.400 -0.174 0.000 2.551 102 D HA 0.325 4.965 4.640 -0.000 0.000 0.223 102 D C -0.440 175.774 176.300 -0.143 0.000 1.144 102 D CA 0.026 53.962 54.000 -0.107 0.000 1.025 102 D CB 0.103 40.886 40.800 -0.029 0.000 1.085 102 D HN 0.414 nan 8.370 nan 0.000 0.506 103 I N 2.012 122.475 120.570 -0.179 0.000 2.787 103 I HA 0.384 4.554 4.170 -0.000 0.000 0.294 103 I C -2.046 174.073 176.117 0.005 0.000 1.365 103 I CA -0.838 60.376 61.300 -0.144 0.000 1.029 103 I CB 1.681 39.456 38.000 -0.375 0.000 1.313 103 I HN 0.150 nan 8.210 nan 0.000 0.431 104 M N 7.448 127.121 119.600 0.121 0.000 2.378 104 M HA 0.524 5.004 4.480 -0.000 0.000 0.289 104 M C -2.372 174.133 176.300 0.341 0.000 1.136 104 M CA -0.734 54.716 55.300 0.250 0.000 0.917 104 M CB 2.154 34.855 32.600 0.167 0.000 1.669 104 M HN 0.590 nan 8.290 nan 0.000 0.461 105 L N 5.454 126.954 121.223 0.463 0.000 2.307 105 L HA 0.700 5.040 4.340 -0.000 0.000 0.284 105 L C -1.531 175.683 176.870 0.573 0.000 1.023 105 L CA -0.222 54.912 54.840 0.489 0.000 0.810 105 L CB 1.575 43.855 42.059 0.368 0.000 1.231 105 L HN 0.712 nan 8.230 nan 0.000 0.423 106 I N 4.538 125.414 120.570 0.510 0.000 2.466 106 I HA 0.383 4.553 4.170 -0.000 0.000 0.289 106 I C -0.497 175.672 176.117 0.088 0.000 1.026 106 I CA -0.782 60.717 61.300 0.332 0.000 1.078 106 I CB 1.839 40.026 38.000 0.311 0.000 1.249 106 I HN 0.523 nan 8.210 nan 0.000 0.429 107 K N 7.087 127.351 120.400 -0.227 0.000 2.211 107 K HA 0.543 4.863 4.320 -0.000 0.000 0.275 107 K C -0.786 175.573 176.600 -0.401 0.000 1.024 107 K CA -0.572 55.247 56.287 -0.780 0.000 0.887 107 K CB 0.999 32.908 32.500 -0.985 0.000 1.084 107 K HN 0.554 nan 8.250 nan 0.000 0.463 108 L N 3.706 124.707 121.223 -0.370 0.000 2.452 108 L HA 0.024 4.364 4.340 -0.000 0.000 0.267 108 L C 1.524 178.272 176.870 -0.203 0.000 1.188 108 L CA -0.387 54.321 54.840 -0.221 0.000 0.821 108 L CB 0.592 42.556 42.059 -0.157 0.000 1.102 108 L HN 0.849 nan 8.230 nan 0.000 0.470 109 D N 0.984 121.289 120.400 -0.158 0.000 2.348 109 D HA -0.096 4.543 4.640 -0.000 0.000 0.216 109 D C 0.358 176.596 176.300 -0.103 0.000 0.970 109 D CA 0.782 54.704 54.000 -0.131 0.000 0.889 109 D CB 0.379 41.105 40.800 -0.123 0.000 0.912 109 D HN 0.461 nan 8.370 nan 0.000 0.524 110 K N 0.467 120.808 120.400 -0.098 0.000 2.570 110 K HA 0.258 4.578 4.320 -0.000 0.000 0.256 110 K C -3.085 173.478 176.600 -0.061 0.000 0.939 110 K CA -1.452 54.793 56.287 -0.069 0.000 0.833 110 K CB 2.687 35.156 32.500 -0.052 0.000 1.318 110 K HN -0.263 nan 8.250 nan 0.000 0.433 111 P HA 0.132 nan 4.420 nan 0.000 0.272 111 P C -0.565 176.730 177.300 -0.009 0.000 1.240 111 P CA -0.312 62.774 63.100 -0.023 0.000 0.791 111 P CB 0.438 32.136 31.700 -0.005 0.000 0.978 112 I N -2.299 118.276 120.570 0.008 0.000 2.693 112 I HA 0.599 4.769 4.170 -0.000 0.000 0.303 112 I C -0.287 175.845 176.117 0.025 0.000 1.025 112 I CA -0.903 60.407 61.300 0.016 0.000 1.086 112 I CB 1.650 39.663 38.000 0.022 0.000 1.268 112 I HN 0.068 nan 8.210 nan 0.000 0.440 113 S N 2.508 118.221 115.700 0.023 0.000 2.593 113 S HA 0.501 4.971 4.470 -0.000 0.000 0.297 113 S C -0.305 174.311 174.600 0.026 0.000 1.112 113 S CA -0.678 57.537 58.200 0.024 0.000 1.043 113 S CB 0.874 64.084 63.200 0.017 0.000 1.054 113 S HN 0.685 nan 8.310 nan 0.000 0.516 114 N N 1.886 120.601 118.700 0.025 0.000 2.454 114 N HA 0.294 5.033 4.740 -0.000 0.000 0.254 114 N C 0.001 175.516 175.510 0.008 0.000 1.228 114 N CA 0.305 53.368 53.050 0.020 0.000 0.900 114 N CB 0.426 38.924 38.487 0.018 0.000 1.089 114 N HN 0.710 nan 8.380 nan 0.000 0.449 115 S N 0.042 115.741 115.700 -0.000 0.000 2.776 115 S HA 0.373 4.843 4.470 -0.000 0.000 0.292 115 S C 0.731 175.289 174.600 -0.070 0.000 1.187 115 S CA -0.957 57.233 58.200 -0.016 0.000 0.834 115 S CB 1.586 64.795 63.200 0.016 0.000 1.199 115 S HN 0.500 nan 8.310 nan 0.000 0.514 116 K N 0.055 120.375 120.400 -0.132 0.000 2.074 116 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 116 K C 0.661 176.965 176.600 -0.494 0.000 1.048 116 K CA 2.070 58.152 56.287 -0.341 0.000 0.926 116 K CB -0.426 31.783 32.500 -0.484 0.000 0.713 116 K HN 0.757 nan 8.250 nan 0.000 0.444 117 H N -1.388 117.653 119.070 -0.047 0.000 2.528 117 H HA 0.354 4.910 4.556 -0.001 0.000 0.282 117 H C -0.756 174.541 175.328 -0.052 0.000 1.097 117 H CA -0.223 55.781 56.048 -0.074 0.000 1.121 117 H CB 0.588 30.320 29.762 -0.048 0.000 1.590 117 H HN -0.013 nan 8.280 nan 0.000 0.553 118 I N 1.182 121.773 120.570 0.034 0.000 2.512 118 I HA 0.662 4.832 4.170 -0.000 0.000 0.287 118 I C -0.924 175.214 176.117 0.034 0.000 1.069 118 I CA -0.891 60.435 61.300 0.044 0.000 1.056 118 I CB 1.997 40.033 38.000 0.061 0.000 1.229 118 I HN 0.130 nan 8.210 nan 0.000 0.429 119 A N 6.785 129.641 122.820 0.059 0.000 2.582 119 A HA 0.806 5.125 4.320 -0.000 0.000 0.297 119 A C -3.114 174.559 177.584 0.148 0.000 1.059 119 A CA -1.174 50.913 52.037 0.083 0.000 0.705 119 A CB 1.737 20.777 19.000 0.067 0.000 1.279 119 A HN 0.340 nan 8.150 nan 0.000 0.404 120 P HA 0.521 nan 4.420 nan 0.000 0.274 120 P C -0.929 176.456 177.300 0.141 0.000 1.237 120 P CA -0.353 62.834 63.100 0.145 0.000 0.793 120 P CB 0.654 32.420 31.700 0.110 0.000 0.977 121 L N 1.524 122.787 121.223 0.066 0.000 2.333 121 L HA 0.448 4.788 4.340 -0.000 0.000 0.280 121 L C -0.041 176.820 176.870 -0.014 0.000 1.004 121 L CA -0.346 54.452 54.840 -0.070 0.000 0.820 121 L CB 1.016 42.786 42.059 -0.482 0.000 1.247 121 L HN 0.422 nan 8.230 nan 0.000 0.416 122 S N 4.635 120.355 115.700 0.034 0.000 2.584 122 S HA 0.452 4.922 4.470 -0.000 0.000 0.270 122 S C 0.308 175.001 174.600 0.155 0.000 1.346 122 S CA -0.724 57.525 58.200 0.081 0.000 1.018 122 S CB 0.397 63.636 63.200 0.065 0.000 0.899 122 S HN 0.634 nan 8.310 nan 0.000 0.542 123 L N 2.388 123.705 121.223 0.156 0.000 2.452 123 L HA 0.326 4.666 4.340 -0.000 0.000 0.267 123 L C -1.614 175.345 176.870 0.148 0.000 1.188 123 L CA -1.860 53.090 54.840 0.182 0.000 0.821 123 L CB -0.088 42.032 42.059 0.100 0.000 1.102 123 L HN 0.582 nan 8.230 nan 0.000 0.470 124 P HA 0.053 nan 4.420 nan 0.000 0.269 124 P C -0.817 176.626 177.300 0.238 0.000 1.209 124 P CA -0.275 62.929 63.100 0.172 0.000 0.776 124 P CB 1.074 32.883 31.700 0.182 0.000 0.876 128 P HA 0.334 nan 4.420 nan 0.000 0.270 128 P C -2.156 174.903 177.300 -0.401 0.000 1.223 128 P CA -0.836 61.682 63.100 -0.970 0.000 0.785 128 P CB -0.153 31.103 31.700 -0.740 0.000 0.923 132 V N 4.498 124.402 119.914 -0.017 0.000 2.694 132 V HA 0.443 4.562 4.120 -0.000 0.000 0.306 132 V C 1.863 177.954 176.094 -0.005 0.000 1.054 132 V CA 1.928 64.227 62.300 -0.002 0.000 1.161 132 V CB 0.472 32.300 31.823 0.010 0.000 0.916 132 V HN 1.780 nan 8.190 nan 0.000 0.490 133 G N 3.561 112.359 108.800 -0.003 0.000 2.213 133 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.236 133 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.236 133 G C 0.369 175.264 174.900 -0.008 0.000 0.991 133 G CA 0.169 45.268 45.100 -0.003 0.000 0.629 133 G HN 1.273 nan 8.290 nan 0.000 0.517 134 S N -0.241 115.450 115.700 -0.014 0.000 2.593 134 S HA 0.625 5.095 4.470 -0.000 0.000 0.269 134 S C 0.387 174.978 174.600 -0.015 0.000 1.334 134 S CA -0.093 58.097 58.200 -0.016 0.000 1.015 134 S CB 2.234 65.420 63.200 -0.024 0.000 0.912 134 S HN 1.046 nan 8.310 nan 0.000 0.541 135 V N 1.726 121.634 119.914 -0.011 0.000 2.498 135 V HA 0.367 4.487 4.120 -0.000 0.000 0.279 135 V C 0.163 176.250 176.094 -0.012 0.000 1.048 135 V CA -0.600 61.696 62.300 -0.008 0.000 0.967 135 V CB 0.136 31.959 31.823 0.000 0.000 0.988 135 V HN 1.131 nan 8.190 nan 0.000 0.473 136 c N 4.575 123.163 118.600 -0.020 0.000 2.779 136 c HA 0.772 5.341 4.570 -0.000 0.000 0.314 136 c C 0.086 174.169 174.090 -0.012 0.000 1.231 136 c CA -1.083 55.228 56.329 -0.029 0.000 1.652 136 c CB 1.778 44.240 42.510 -0.080 0.000 2.198 136 c HN 0.980 nan 8.230 nan 0.000 0.483 137 R N 1.578 122.084 120.500 0.009 0.000 2.562 137 R HA 0.855 5.195 4.340 -0.000 0.000 0.298 137 R C -0.930 175.400 176.300 0.050 0.000 0.961 137 R CA -0.332 55.790 56.100 0.037 0.000 0.881 137 R CB 0.746 31.086 30.300 0.067 0.000 1.159 137 R HN 0.858 nan 8.270 nan 0.000 0.450 138 I N 1.786 122.394 120.570 0.062 0.000 2.797 138 I HA 0.655 4.825 4.170 -0.000 0.000 0.307 138 I C -0.605 175.563 176.117 0.085 0.000 1.033 138 I CA -1.356 60.002 61.300 0.097 0.000 1.071 138 I CB 2.196 40.274 38.000 0.131 0.000 1.255 138 I HN 0.737 nan 8.210 nan 0.000 0.445 139 M N 2.576 122.225 119.600 0.080 0.000 2.603 139 M HA 0.946 5.425 4.480 -0.000 0.000 0.275 139 M C -0.739 175.530 176.300 -0.050 0.000 1.226 139 M CA -0.437 54.856 55.300 -0.012 0.000 0.870 139 M CB 2.276 34.846 32.600 -0.050 0.000 1.716 139 M HN 1.018 nan 8.290 nan 0.000 0.482 140 G N 0.247 108.933 108.800 -0.191 0.000 2.321 140 G HA2 0.316 4.275 3.960 -0.000 0.000 0.298 140 G HA3 0.316 4.275 3.960 -0.000 0.000 0.298 140 G C -1.930 172.856 174.900 -0.190 0.000 1.385 140 G CA -0.815 44.189 45.100 -0.160 0.000 0.856 140 G HN 0.880 nan 8.290 nan 0.000 0.584 141 W N 1.221 122.598 121.300 0.128 0.000 3.223 141 W HA 0.375 5.034 4.660 -0.001 0.000 0.389 141 W C 1.156 177.805 176.519 0.216 0.000 1.118 141 W CA -0.024 57.415 57.345 0.157 0.000 1.902 141 W CB 0.734 30.326 29.460 0.220 0.000 1.094 141 W HN 0.808 nan 8.180 nan 0.000 0.666 142 G N 0.714 109.727 108.800 0.355 0.000 2.653 142 G HA2 0.067 4.027 3.960 -0.000 0.000 0.265 142 G HA3 0.067 4.027 3.960 -0.000 0.000 0.265 142 G C 0.095 175.157 174.900 0.271 0.000 1.237 142 G CA -0.331 45.000 45.100 0.385 0.000 0.946 142 G HN -0.048 nan 8.290 nan 0.000 0.522 143 S N -1.158 114.617 115.700 0.125 0.000 2.552 143 S HA -0.004 4.465 4.470 -0.000 0.000 0.289 143 S C 1.483 175.990 174.600 -0.156 0.000 1.304 143 S CA 0.042 58.109 58.200 -0.222 0.000 1.063 143 S CB -0.099 62.907 63.200 -0.323 0.000 0.848 143 S HN 0.632 nan 8.310 nan 0.000 0.499 144 I N 2.092 122.514 120.570 -0.246 0.000 3.956 144 I HA 0.295 4.465 4.170 -0.000 0.000 0.333 144 I C 0.265 176.277 176.117 -0.174 0.000 1.302 144 I CA -0.490 60.653 61.300 -0.262 0.000 1.122 144 I CB -0.169 37.510 38.000 -0.535 0.000 1.013 144 I HN 0.517 nan 8.210 nan 0.000 0.405 145 T N -1.439 113.020 114.554 -0.158 0.000 2.841 145 T HA 0.466 4.816 4.350 -0.000 0.000 0.283 145 T C -1.766 172.884 174.700 -0.083 0.000 1.000 145 T CA -1.798 60.236 62.100 -0.111 0.000 0.977 145 T CB 2.053 70.852 68.868 -0.116 0.000 0.979 145 T HN -0.138 nan 8.240 nan 0.000 0.446 146 P HA -0.089 nan 4.420 nan 0.000 0.216 146 P C 1.231 178.448 177.300 -0.138 0.000 1.153 146 P CA 0.732 63.780 63.100 -0.086 0.000 0.848 146 P CB 0.179 31.824 31.700 -0.091 0.000 0.787 147 V N -0.364 119.484 119.914 -0.109 0.000 2.602 147 V HA 0.082 4.202 4.120 -0.000 0.000 0.235 147 V C 1.617 177.768 176.094 0.095 0.000 1.087 147 V CA 0.433 62.673 62.300 -0.100 0.000 1.117 147 V CB -0.804 30.965 31.823 -0.090 0.000 0.820 147 V HN 0.022 nan 8.190 nan 0.000 0.490 148 K N 1.361 121.765 120.400 0.007 0.000 2.258 148 K HA 0.100 4.420 4.320 -0.000 0.000 0.264 148 K C -0.259 176.290 176.600 -0.085 0.000 1.007 148 K CA -0.066 56.209 56.287 -0.021 0.000 0.941 148 K CB 0.477 32.949 32.500 -0.047 0.000 0.966 148 K HN 0.375 nan 8.250 nan 0.000 0.480 149 E N 2.152 122.260 120.200 -0.154 0.000 2.046 149 E HA 0.122 4.472 4.350 -0.000 0.000 0.279 149 E C -1.151 175.147 176.600 -0.503 0.000 0.989 149 E CA -0.279 55.892 56.400 -0.382 0.000 0.798 149 E CB 1.464 30.944 29.700 -0.366 0.000 1.086 149 E HN 0.416 nan 8.360 nan 0.000 0.399 150 T N 3.794 118.021 114.554 -0.546 0.000 2.842 150 T HA 0.325 4.675 4.350 -0.000 0.000 0.308 150 T C -0.650 173.771 174.700 -0.465 0.000 1.041 150 T CA -0.595 61.269 62.100 -0.394 0.000 0.964 150 T CB 0.013 68.743 68.868 -0.229 0.000 0.972 150 T HN 0.168 nan 8.240 nan 0.000 0.460 151 F N 5.443 125.371 119.950 -0.037 0.000 2.405 151 F HA 0.434 4.961 4.527 -0.000 0.000 0.355 151 F C -1.406 174.372 175.800 -0.037 0.000 1.121 151 F CA -2.502 55.483 58.000 -0.025 0.000 1.112 151 F CB 0.735 39.735 39.000 0.001 0.000 1.126 151 F HN 0.319 nan 8.300 nan 0.000 0.481 152 P HA 0.193 nan 4.420 nan 0.000 0.278 152 P C -0.286 177.118 177.300 0.173 0.000 1.258 152 P CA -0.344 62.812 63.100 0.094 0.000 0.811 152 P CB 1.642 33.340 31.700 -0.003 0.000 1.063 153 D N -0.666 119.817 120.400 0.138 0.000 2.289 153 D HA 0.029 4.669 4.640 -0.000 0.000 0.207 153 D C 0.788 177.206 176.300 0.196 0.000 0.966 153 D CA 0.885 54.942 54.000 0.094 0.000 0.868 153 D CB 0.417 41.245 40.800 0.047 0.000 0.943 153 D HN 0.253 nan 8.370 nan 0.000 0.514 154 V N -1.499 118.536 119.914 0.203 0.000 2.919 154 V HA 0.582 4.702 4.120 -0.000 0.000 0.316 154 V C -2.834 173.211 176.094 -0.082 0.000 1.077 154 V CA -2.341 59.976 62.300 0.029 0.000 0.977 154 V CB 2.297 34.045 31.823 -0.125 0.000 1.039 154 V HN -0.242 nan 8.190 nan 0.000 0.441 155 P HA 0.305 nan 4.420 nan 0.000 0.279 155 P C -1.670 175.460 177.300 -0.284 0.000 1.239 155 P CA 0.097 62.689 63.100 -0.846 0.000 0.789 155 P CB 0.553 31.327 31.700 -1.544 0.000 0.933 156 Y N 1.142 121.249 120.300 -0.322 0.000 2.387 156 Y HA 0.355 4.904 4.550 -0.001 0.000 0.330 156 Y C 0.635 176.457 175.900 -0.130 0.000 1.133 156 Y CA -0.307 57.699 58.100 -0.157 0.000 1.152 156 Y CB 1.303 39.716 38.460 -0.079 0.000 1.215 156 Y HN 0.401 nan 8.280 nan 0.000 0.466 157 c N 2.117 120.713 118.600 -0.006 0.000 2.614 157 c HA 0.986 5.556 4.570 -0.000 0.000 0.320 157 c C -0.336 173.778 174.090 0.039 0.000 1.200 157 c CA -0.629 55.705 56.329 0.008 0.000 1.700 157 c CB 0.848 43.351 42.510 -0.012 0.000 2.275 157 c HN 0.905 nan 8.230 nan 0.000 0.492 158 A N 2.699 125.549 122.820 0.050 0.000 2.604 158 A HA 0.770 5.089 4.320 -0.000 0.000 0.295 158 A C -1.608 176.002 177.584 0.043 0.000 1.067 158 A CA -0.508 51.559 52.037 0.050 0.000 0.683 158 A CB 1.065 20.105 19.000 0.067 0.000 1.281 158 A HN 0.798 nan 8.150 nan 0.000 0.407 159 N N 0.758 119.479 118.700 0.034 0.000 2.405 159 N HA 0.770 5.510 4.740 -0.000 0.000 0.299 159 N C -0.467 175.056 175.510 0.022 0.000 1.075 159 N CA -0.125 52.940 53.050 0.025 0.000 0.884 159 N CB 1.658 40.157 38.487 0.020 0.000 1.194 159 N HN 0.815 nan 8.380 nan 0.000 0.491 160 I N -1.829 118.747 120.570 0.011 0.000 3.279 160 I HA 0.589 4.758 4.170 -0.000 0.000 0.315 160 I C -0.917 175.197 176.117 -0.005 0.000 1.187 160 I CA -1.065 60.241 61.300 0.010 0.000 0.953 160 I CB 2.097 40.108 38.000 0.018 0.000 1.279 160 I HN 0.062 nan 8.210 nan 0.000 0.465 161 N N 1.725 120.426 118.700 0.000 0.000 2.466 161 N HA 0.487 5.227 4.740 -0.000 0.000 0.294 161 N C -1.158 174.346 175.510 -0.010 0.000 1.129 161 N CA -0.480 52.567 53.050 -0.004 0.000 0.931 161 N CB 2.366 40.857 38.487 0.006 0.000 1.193 161 N HN 0.524 nan 8.380 nan 0.000 0.500 162 L N 2.276 123.490 121.223 -0.015 0.000 2.315 162 L HA 0.364 4.704 4.340 -0.000 0.000 0.283 162 L C -0.625 176.253 176.870 0.015 0.000 1.089 162 L CA 0.008 54.842 54.840 -0.010 0.000 0.833 162 L CB -0.119 41.930 42.059 -0.018 0.000 1.170 162 L HN 0.361 nan 8.230 nan 0.000 0.442 163 L N 3.268 124.511 121.223 0.034 0.000 2.387 163 L HA 0.409 4.748 4.340 -0.000 0.000 0.266 163 L C 0.351 177.254 176.870 0.054 0.000 1.059 163 L CA -0.939 53.925 54.840 0.039 0.000 0.801 163 L CB 0.806 42.889 42.059 0.040 0.000 1.223 163 L HN 0.544 nan 8.230 nan 0.000 0.456 164 D N 0.087 120.516 120.400 0.049 0.000 2.455 164 D HA -0.126 4.514 4.640 -0.000 0.000 0.241 164 D C 1.025 177.381 176.300 0.094 0.000 1.138 164 D CA 0.323 54.364 54.000 0.068 0.000 0.877 164 D CB 0.713 41.543 40.800 0.049 0.000 1.187 164 D HN 0.547 nan 8.370 nan 0.000 0.451 165 H N 3.566 122.656 119.070 0.032 0.000 2.489 165 H HA -0.166 4.390 4.556 0.000 0.000 0.295 165 H C 1.449 176.799 175.328 0.036 0.000 1.082 165 H CA 1.528 57.601 56.048 0.041 0.000 1.295 165 H CB 0.373 30.158 29.762 0.038 0.000 1.380 165 H HN 0.557 nan 8.280 nan 0.000 0.548 166 A N 0.279 123.151 122.820 0.088 0.000 1.972 166 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 166 A C 2.791 180.366 177.584 -0.016 0.000 1.169 166 A CA 1.345 53.406 52.037 0.040 0.000 0.635 166 A CB -0.706 18.323 19.000 0.049 0.000 0.810 166 A HN 0.290 nan 8.150 nan 0.000 0.446 167 V N -1.064 118.840 119.914 -0.017 0.000 2.295 167 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 167 V C 2.593 178.661 176.094 -0.043 0.000 1.049 167 V CA 2.109 64.399 62.300 -0.017 0.000 1.024 167 V CB -1.175 30.649 31.823 0.001 0.000 0.648 167 V HN 0.697 nan 8.190 nan 0.000 0.447 168 c N -0.870 117.670 118.600 -0.099 0.000 2.435 168 c HA -0.126 4.444 4.570 -0.000 0.000 0.279 168 c C 2.871 176.887 174.090 -0.125 0.000 1.321 168 c CA 1.019 57.280 56.329 -0.113 0.000 1.752 168 c CB -0.759 41.647 42.510 -0.173 0.000 1.959 168 c HN 0.606 nan 8.230 nan 0.000 0.500 169 Q N 1.123 120.817 119.800 -0.177 0.000 2.096 169 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 169 Q C 2.206 178.188 176.000 -0.030 0.000 0.982 169 Q CA 2.187 57.936 55.803 -0.089 0.000 0.850 169 Q CB -0.283 28.438 28.738 -0.029 0.000 0.901 169 Q HN 0.654 nan 8.270 nan 0.000 0.422 170 A N -0.631 122.175 122.820 -0.023 0.000 1.968 170 A HA 0.076 4.395 4.320 -0.000 0.000 0.217 170 A C 1.826 179.410 177.584 -0.000 0.000 1.169 170 A CA 1.101 53.134 52.037 -0.006 0.000 0.638 170 A CB -0.602 18.397 19.000 -0.002 0.000 0.812 170 A HN 0.441 nan 8.150 nan 0.000 0.446 171 G N -0.880 107.919 108.800 -0.002 0.000 3.474 171 G HA2 0.411 4.371 3.960 -0.000 0.000 0.269 171 G HA3 0.411 4.371 3.960 -0.000 0.000 0.269 171 G C -1.745 173.171 174.900 0.028 0.000 1.339 171 G CA -0.039 45.068 45.100 0.012 0.000 1.258 171 G HN 0.481 nan 8.290 nan 0.000 0.560 172 P HA 0.077 nan 4.420 nan 0.000 0.491 172 P C 1.401 178.712 177.300 0.019 0.000 1.114 172 P CA -0.028 63.084 63.100 0.020 0.000 2.071 172 P CB 0.915 32.628 31.700 0.022 0.000 1.292 173 E N 0.502 120.719 120.200 0.028 0.000 2.482 173 E HA -0.009 4.341 4.350 -0.000 0.000 0.196 173 E C 0.350 176.979 176.600 0.048 0.000 1.047 173 E CA 0.290 56.705 56.400 0.025 0.000 0.869 173 E CB -0.316 29.390 29.700 0.009 0.000 0.836 173 E HN 0.175 nan 8.360 nan 0.000 0.520 174 L N 2.525 123.768 121.223 0.034 0.000 2.312 174 L HA 0.216 4.556 4.340 -0.000 0.000 0.287 174 L C -0.680 176.210 176.870 0.032 0.000 1.091 174 L CA -0.571 54.327 54.840 0.096 0.000 0.846 174 L CB 0.325 42.410 42.059 0.044 0.000 1.219 174 L HN -0.086 nan 8.230 nan 0.000 0.439 175 L N 4.365 125.500 121.223 -0.146 0.000 2.418 175 L HA 0.399 4.739 4.340 -0.000 0.000 0.265 175 L C 1.578 178.270 176.870 -0.296 0.000 1.143 175 L CA 0.717 55.321 54.840 -0.394 0.000 0.809 175 L CB 0.908 42.480 42.059 -0.811 0.000 1.124 175 L HN 0.748 nan 8.230 nan 0.000 0.456 176 A N 1.921 124.635 122.820 -0.177 0.000 1.972 176 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 176 A C 1.663 179.161 177.584 -0.144 0.000 1.169 176 A CA 1.356 53.336 52.037 -0.096 0.000 0.635 176 A CB -0.552 18.404 19.000 -0.073 0.000 0.810 176 A HN 0.842 nan 8.150 nan 0.000 0.446 177 E N -0.942 119.121 120.200 -0.229 0.000 2.418 177 E HA -0.119 4.230 4.350 -0.000 0.000 0.197 177 E C -0.516 176.065 176.600 -0.031 0.000 1.026 177 E CA 0.071 56.380 56.400 -0.152 0.000 0.862 177 E CB -0.470 29.135 29.700 -0.158 0.000 0.799 177 E HN 0.581 nan 8.360 nan 0.000 0.518 178 Y N 1.996 122.296 120.300 0.001 0.000 2.425 178 Y HA 0.188 4.737 4.550 -0.001 0.000 0.331 178 Y C 0.817 176.736 175.900 0.032 0.000 1.157 178 Y CA -0.787 57.327 58.100 0.022 0.000 1.372 178 Y CB 0.424 38.899 38.460 0.025 0.000 1.253 178 Y HN -0.167 nan 8.280 nan 0.000 0.536 179 R N 2.319 122.958 120.500 0.232 0.000 2.593 179 R HA 0.279 4.618 4.340 -0.000 0.000 0.282 179 R C -0.168 176.256 176.300 0.207 0.000 1.300 179 R CA -0.227 55.969 56.100 0.160 0.000 1.221 179 R CB -0.130 30.242 30.300 0.122 0.000 1.157 179 R HN 0.763 nan 8.270 nan 0.000 0.555 180 T N -1.030 113.645 114.554 0.201 0.000 2.887 180 T HA 0.639 4.989 4.350 -0.000 0.000 0.292 180 T C -0.206 174.655 174.700 0.269 0.000 1.087 180 T CA -0.914 61.331 62.100 0.241 0.000 1.009 180 T CB 1.564 70.594 68.868 0.269 0.000 1.203 180 T HN 0.164 nan 8.240 nan 0.000 0.518 181 L N 0.161 121.551 121.223 0.279 0.000 2.341 181 L HA 0.699 5.039 4.340 -0.000 0.000 0.267 181 L C -0.540 176.505 176.870 0.292 0.000 1.009 181 L CA -1.134 53.862 54.840 0.260 0.000 0.819 181 L CB 2.280 44.448 42.059 0.182 0.000 1.323 181 L HN 0.899 nan 8.230 nan 0.000 0.425 182 c N 2.434 121.166 118.600 0.220 0.000 2.345 182 c HA 0.920 5.490 4.570 -0.000 0.000 0.323 182 c C -0.055 174.127 174.090 0.153 0.000 1.276 182 c CA -0.228 56.208 56.329 0.178 0.000 1.543 182 c CB 0.171 42.722 42.510 0.068 0.000 2.211 182 c HN 0.874 nan 8.230 nan 0.000 0.493 183 A N 4.448 127.396 122.820 0.213 0.000 2.520 183 A HA 1.007 5.326 4.320 -0.000 0.000 0.298 183 A C -0.105 177.567 177.584 0.148 0.000 1.051 183 A CA 0.368 52.469 52.037 0.106 0.000 0.690 183 A CB 1.340 20.273 19.000 -0.111 0.000 1.281 183 A HN 2.215 nan 8.150 nan 0.000 0.402 184 G N -0.355 108.491 108.800 0.077 0.000 2.441 184 G HA2 0.454 4.413 3.960 -0.000 0.000 0.222 184 G HA3 0.454 4.413 3.960 -0.000 0.000 0.222 184 G C 0.101 175.028 174.900 0.045 0.000 1.254 184 G CA 0.427 45.573 45.100 0.076 0.000 0.959 184 G HN 1.703 nan 8.290 nan 0.000 0.474 185 I N -2.575 118.019 120.570 0.040 0.000 3.694 185 I HA 0.699 4.869 4.170 -0.000 0.000 0.259 185 I C 1.016 177.148 176.117 0.025 0.000 1.070 185 I CA 0.333 61.650 61.300 0.028 0.000 1.833 185 I CB 0.243 38.258 38.000 0.024 0.000 1.648 185 I HN 0.933 nan 8.210 nan 0.000 0.431 186 G N -0.705 108.104 108.800 0.014 0.000 2.552 186 G HA2 0.485 4.445 3.960 -0.000 0.000 0.318 186 G HA3 0.485 4.445 3.960 -0.000 0.000 0.318 186 G C 0.570 175.478 174.900 0.013 0.000 1.240 186 G CA -0.220 44.889 45.100 0.014 0.000 1.002 186 G HN 1.163 nan 8.290 nan 0.000 0.493 187 G N -1.247 107.560 108.800 0.012 0.000 2.253 187 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.209 187 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.209 187 G C 0.250 175.164 174.900 0.023 0.000 0.997 187 G CA 0.280 45.387 45.100 0.012 0.000 0.640 187 G HN 0.726 nan 8.290 nan 0.000 0.496 188 K N 0.650 121.070 120.400 0.034 0.000 2.507 188 K HA 0.626 4.945 4.320 -0.000 0.000 0.252 188 K C -1.514 175.124 176.600 0.064 0.000 0.943 188 K CA -0.675 55.640 56.287 0.048 0.000 0.808 188 K CB 2.332 34.859 32.500 0.046 0.000 1.142 188 K HN 0.187 nan 8.250 nan 0.000 0.426 189 D N 0.610 121.056 120.400 0.076 0.000 2.755 189 D HA 0.095 4.735 4.640 -0.000 0.000 0.277 189 D C -1.100 175.266 176.300 0.110 0.000 1.261 189 D CA -0.320 53.743 54.000 0.104 0.000 0.759 189 D CB 1.373 42.217 40.800 0.074 0.000 1.279 189 D HN 0.423 nan 8.370 nan 0.000 0.420 190 T N -1.252 113.386 114.554 0.140 0.000 2.849 190 T HA 0.634 4.984 4.350 -0.000 0.000 0.284 190 T C 0.321 175.066 174.700 0.075 0.000 1.004 190 T CA -0.488 61.685 62.100 0.122 0.000 1.021 190 T CB 1.202 70.157 68.868 0.145 0.000 1.013 190 T HN 0.555 nan 8.240 nan 0.000 0.527 191 c N -0.258 118.390 118.600 0.079 0.000 3.321 191 c HA 0.821 5.390 4.570 -0.000 0.000 0.363 191 c C 1.042 175.194 174.090 0.102 0.000 1.705 191 c CA -0.250 56.122 56.329 0.072 0.000 1.298 191 c CB 0.825 43.367 42.510 0.052 0.000 2.086 191 c HN 1.310 nan 8.230 nan 0.000 0.438 192 G N 0.563 109.428 108.800 0.108 0.000 2.202 192 G HA2 0.419 4.378 3.960 -0.000 0.000 0.251 192 G HA3 0.419 4.378 3.960 -0.000 0.000 0.251 192 G C 1.153 176.235 174.900 0.304 0.000 1.219 192 G CA 0.771 45.967 45.100 0.160 0.000 0.943 192 G HN 2.272 nan 8.290 nan 0.000 0.465 193 G N 2.267 111.219 108.800 0.254 0.000 2.213 193 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.226 193 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.226 193 G C 0.801 175.834 174.900 0.222 0.000 0.992 193 G CA 0.533 45.793 45.100 0.266 0.000 0.632 193 G HN 0.608 nan 8.290 nan 0.000 0.511 194 D N 1.086 121.598 120.400 0.188 0.000 2.348 194 D HA 0.170 4.810 4.640 -0.000 0.000 0.211 194 D C 1.362 177.730 176.300 0.114 0.000 0.998 194 D CA 0.694 54.790 54.000 0.159 0.000 0.873 194 D CB 0.101 40.987 40.800 0.144 0.000 0.925 194 D HN 0.358 nan 8.370 nan 0.000 0.524 195 S N -0.445 115.314 115.700 0.098 0.000 2.599 195 S HA 0.226 4.696 4.470 -0.000 0.000 0.303 195 S C 1.593 176.144 174.600 -0.082 0.000 1.267 195 S CA 0.931 59.160 58.200 0.047 0.000 1.055 195 S CB 0.809 64.079 63.200 0.118 0.000 0.790 195 S HN 0.500 nan 8.310 nan 0.000 0.500 196 G N 2.149 110.890 108.800 -0.098 0.000 2.268 196 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.240 196 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.240 196 G C 0.461 175.362 174.900 0.001 0.000 1.010 196 G CA 0.043 45.050 45.100 -0.156 0.000 0.618 196 G HN 1.155 nan 8.290 nan 0.000 0.516 197 G N 1.094 109.942 108.800 0.080 0.000 2.667 197 G HA2 0.553 4.512 3.960 -0.000 0.000 0.250 197 G HA3 0.553 4.512 3.960 -0.000 0.000 0.250 197 G C -1.867 173.178 174.900 0.242 0.000 1.212 197 G CA -0.055 45.140 45.100 0.159 0.000 0.874 197 G HN 0.412 nan 8.290 nan 0.000 0.561 198 P HA 0.306 nan 4.420 nan 0.000 0.286 198 P C -1.061 176.406 177.300 0.279 0.000 1.261 198 P CA -0.621 62.669 63.100 0.317 0.000 0.821 198 P CB 2.011 33.733 31.700 0.037 0.000 1.013 199 L N 3.936 125.331 121.223 0.286 0.000 2.294 199 L HA 0.478 4.818 4.340 -0.000 0.000 0.283 199 L C -0.771 176.162 176.870 0.104 0.000 1.015 199 L CA -0.479 54.405 54.840 0.073 0.000 0.831 199 L CB 0.263 42.228 42.059 -0.156 0.000 1.217 199 L HN 0.212 nan 8.230 nan 0.000 0.420 200 I N 5.169 125.780 120.570 0.068 0.000 2.328 200 I HA 0.348 4.518 4.170 -0.000 0.000 0.287 200 I C -0.768 175.362 176.117 0.022 0.000 1.012 200 I CA -0.315 61.020 61.300 0.058 0.000 1.195 200 I CB 1.000 39.026 38.000 0.044 0.000 1.350 200 I HN 0.553 nan 8.210 nan 0.000 0.464 201 c N 6.185 124.791 118.600 0.010 0.000 2.351 201 c HA 0.519 5.088 4.570 -0.000 0.000 0.326 201 c C 0.278 174.367 174.090 -0.001 0.000 1.272 201 c CA -0.860 55.465 56.329 -0.007 0.000 1.650 201 c CB 0.111 42.604 42.510 -0.028 0.000 2.257 201 c HN 0.927 nan 8.230 nan 0.000 0.505 208 Q N 0.334 120.149 119.800 0.025 0.000 2.282 208 Q HA 0.386 4.726 4.340 -0.000 0.000 0.260 208 Q C -1.168 174.892 176.000 0.101 0.000 0.964 208 Q CA -1.034 54.799 55.803 0.050 0.000 0.880 208 Q CB 2.457 31.214 28.738 0.032 0.000 1.286 208 Q HN 0.120 nan 8.270 nan 0.000 0.445 209 F N 3.679 123.587 119.950 -0.070 0.000 2.556 209 F HA 0.049 4.576 4.527 -0.001 0.000 0.344 209 F C 0.630 176.436 175.800 0.010 0.000 1.255 209 F CA 0.212 58.170 58.000 -0.070 0.000 1.091 209 F CB 0.177 39.122 39.000 -0.091 0.000 1.325 209 F HN 0.433 nan 8.300 nan 0.000 0.627 210 Q N 3.645 123.449 119.800 0.005 0.000 2.392 210 Q HA 0.304 4.644 4.340 -0.000 0.000 0.219 210 Q C 0.900 176.826 176.000 -0.123 0.000 0.895 210 Q CA 0.640 56.390 55.803 -0.088 0.000 0.929 210 Q CB 0.978 29.697 28.738 -0.031 0.000 1.077 210 Q HN 0.720 nan 8.270 nan 0.000 0.532 211 G N 0.013 108.773 108.800 -0.067 0.000 2.708 211 G HA2 0.672 4.632 3.960 -0.000 0.000 0.289 211 G HA3 0.672 4.632 3.960 -0.000 0.000 0.289 211 G C -1.413 173.617 174.900 0.217 0.000 1.416 211 G CA -0.622 44.507 45.100 0.049 0.000 0.829 211 G HN 0.015 nan 8.290 nan 0.000 0.480 212 I N 0.673 121.409 120.570 0.278 0.000 2.466 212 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 212 I C -0.008 176.293 176.117 0.307 0.000 1.026 212 I CA -1.052 60.432 61.300 0.306 0.000 1.078 212 I CB 2.319 40.426 38.000 0.179 0.000 1.249 212 I HN 0.141 nan 8.210 nan 0.000 0.429 213 V N 5.069 125.161 119.914 0.295 0.000 2.475 213 V HA -0.060 4.060 4.120 -0.000 0.000 0.292 213 V C 0.984 177.087 176.094 0.016 0.000 1.003 213 V CA 0.805 63.144 62.300 0.064 0.000 1.120 213 V CB 0.640 32.533 31.823 0.117 0.000 0.937 213 V HN 0.986 nan 8.190 nan 0.000 0.476 214 S N 3.953 119.604 115.700 -0.082 0.000 2.807 214 S HA 0.245 4.715 4.470 -0.000 0.000 0.247 214 S C -0.155 174.522 174.600 0.129 0.000 1.078 214 S CA -0.039 58.223 58.200 0.103 0.000 0.867 214 S CB 0.324 63.558 63.200 0.057 0.000 0.797 214 S HN 0.681 nan 8.310 nan 0.000 0.515 215 Y N -0.412 119.785 120.300 -0.172 0.000 2.571 215 Y HA 0.615 5.165 4.550 -0.000 0.000 0.341 215 Y C -0.249 175.562 175.900 -0.149 0.000 1.076 215 Y CA 0.019 58.021 58.100 -0.162 0.000 1.029 215 Y CB 1.548 39.922 38.460 -0.144 0.000 1.308 215 Y HN 0.342 nan 8.280 nan 0.000 0.461 216 G N 1.068 109.641 108.800 -0.379 0.000 2.550 216 G HA2 0.679 4.639 3.960 -0.000 0.000 0.293 216 G HA3 0.679 4.639 3.960 -0.000 0.000 0.293 216 G C -2.065 172.652 174.900 -0.305 0.000 1.402 216 G CA -0.323 44.649 45.100 -0.213 0.000 0.784 216 G HN 0.920 nan 8.290 nan 0.000 0.482 217 A N -0.870 121.875 122.820 -0.125 0.000 2.313 217 A HA 0.867 5.187 4.320 -0.000 0.000 0.323 217 A C -1.016 176.563 177.584 -0.008 0.000 1.133 217 A CA -0.505 51.483 52.037 -0.083 0.000 0.847 217 A CB 1.694 20.675 19.000 -0.032 0.000 1.308 217 A HN 1.315 nan 8.150 nan 0.000 0.475 218 H N 0.166 119.183 119.070 -0.088 0.000 2.667 218 H HA 0.594 5.150 4.556 -0.001 0.000 0.353 218 H C -2.689 172.611 175.328 -0.047 0.000 1.072 218 H CA -1.407 54.601 56.048 -0.066 0.000 1.214 218 H CB 1.264 30.985 29.762 -0.069 0.000 1.600 218 H HN 0.493 nan 8.280 nan 0.000 0.527 219 P HA 0.018 nan 4.420 nan 0.000 0.267 219 P C -0.509 176.626 177.300 -0.275 0.000 1.200 219 P CA -0.227 62.472 63.100 -0.667 0.000 0.772 219 P CB 0.481 31.946 31.700 -0.392 0.000 0.855 220 c N 3.828 122.317 118.600 -0.185 0.000 2.428 220 c HA 0.264 4.833 4.570 -0.000 0.000 0.362 220 c C 0.239 174.298 174.090 -0.050 0.000 1.114 220 c CA 0.188 56.484 56.329 -0.054 0.000 1.473 220 c CB -2.199 40.312 42.510 0.003 0.000 2.003 220 c HN 0.487 nan 8.230 nan 0.000 0.526 221 Q N 0.388 120.176 119.800 -0.019 0.000 2.599 221 Q HA 0.212 4.552 4.340 -0.000 0.000 0.248 221 Q C 0.747 176.746 176.000 -0.001 0.000 0.964 221 Q CA -0.279 55.513 55.803 -0.018 0.000 1.011 221 Q CB 1.159 29.883 28.738 -0.024 0.000 1.592 221 Q HN 0.609 nan 8.270 nan 0.000 0.443 222 G N 2.006 110.806 108.800 -0.001 0.000 2.476 222 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 222 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 222 G C -1.076 173.830 174.900 0.009 0.000 1.164 222 G CA 1.167 46.271 45.100 0.006 0.000 0.768 222 G HN 0.407 nan 8.290 nan 0.000 0.560 223 P HA 0.116 nan 4.420 nan 0.000 0.233 223 P C 0.280 177.588 177.300 0.013 0.000 1.167 223 P CA 0.900 64.005 63.100 0.008 0.000 0.770 223 P CB 0.326 32.029 31.700 0.005 0.000 0.837 224 K N -0.187 120.222 120.400 0.015 0.000 2.562 224 K HA 0.308 4.628 4.320 -0.000 0.000 0.206 224 K C -2.639 173.982 176.600 0.035 0.000 1.033 224 K CA -1.847 54.454 56.287 0.025 0.000 1.029 224 K CB 1.147 33.659 32.500 0.020 0.000 1.393 224 K HN 0.017 nan 8.250 nan 0.000 0.539 225 P HA 0.003 nan 4.420 nan 0.000 0.274 225 P C 0.298 177.657 177.300 0.098 0.000 1.260 225 P CA -0.383 62.763 63.100 0.077 0.000 0.793 225 P CB 0.567 32.315 31.700 0.079 0.000 1.048 226 G N -0.061 108.837 108.800 0.164 0.000 2.503 226 G HA2 0.481 4.441 3.960 -0.000 0.000 0.257 226 G HA3 0.481 4.441 3.960 -0.000 0.000 0.257 226 G C -0.655 174.311 174.900 0.110 0.000 1.214 226 G CA -0.501 44.664 45.100 0.108 0.000 0.839 226 G HN 0.365 nan 8.290 nan 0.000 0.559 227 I N 0.848 121.345 120.570 -0.123 0.000 2.404 227 I HA 0.348 4.518 4.170 -0.000 0.000 0.293 227 I C -1.043 174.905 176.117 -0.282 0.000 0.992 227 I CA -0.630 60.661 61.300 -0.015 0.000 1.149 227 I CB 1.654 39.694 38.000 0.067 0.000 1.315 227 I HN 0.345 nan 8.210 nan 0.000 0.446 228 Y N 2.764 123.132 120.300 0.114 0.000 2.499 228 Y HA 0.371 4.921 4.550 -0.001 0.000 0.347 228 Y C 0.428 176.386 175.900 0.098 0.000 0.987 228 Y CA -1.032 57.132 58.100 0.106 0.000 1.044 228 Y CB 1.833 40.352 38.460 0.099 0.000 1.245 228 Y HN 0.369 nan 8.280 nan 0.000 0.461 229 T N 2.409 117.083 114.554 0.201 0.000 2.870 229 T HA 0.008 4.358 4.350 -0.000 0.000 0.300 229 T C 0.173 174.971 174.700 0.163 0.000 0.989 229 T CA -0.467 61.716 62.100 0.138 0.000 1.139 229 T CB 0.044 68.928 68.868 0.026 0.000 0.920 229 T HN 0.420 nan 8.240 nan 0.000 0.537 230 N N 3.404 122.230 118.700 0.210 0.000 2.402 230 N HA 0.022 4.762 4.740 -0.000 0.000 0.259 230 N C 1.082 176.734 175.510 0.238 0.000 1.167 230 N CA -0.032 53.136 53.050 0.196 0.000 0.949 230 N CB 0.514 39.113 38.487 0.187 0.000 1.212 230 N HN 0.330 nan 8.380 nan 0.000 0.493 231 V N 4.639 124.601 119.914 0.080 0.000 2.358 231 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 231 V C 1.897 178.054 176.094 0.106 0.000 1.047 231 V CA 1.244 63.547 62.300 0.005 0.000 1.035 231 V CB -0.918 30.640 31.823 -0.441 0.000 0.658 231 V HN 0.628 nan 8.190 nan 0.000 0.452 232 F N 1.928 121.856 119.950 -0.038 0.000 2.087 232 F HA -0.287 4.241 4.527 0.002 0.000 0.299 232 F C 2.053 177.842 175.800 -0.017 0.000 1.100 232 F CA 2.288 60.271 58.000 -0.028 0.000 1.226 232 F CB -0.468 38.510 39.000 -0.037 0.000 0.983 232 F HN 0.243 nan 8.300 nan 0.000 0.479 233 D N -1.494 118.884 120.400 -0.037 0.000 2.263 233 D HA -0.188 4.452 4.640 -0.000 0.000 0.208 233 D C 1.313 177.361 176.300 -0.419 0.000 0.971 233 D CA 1.336 55.173 54.000 -0.272 0.000 0.867 233 D CB -0.340 40.282 40.800 -0.296 0.000 0.929 233 D HN 0.454 nan 8.370 nan 0.000 0.492 234 Y N -0.617 119.638 120.300 -0.075 0.000 2.507 234 Y HA 0.096 4.645 4.550 -0.000 0.000 0.254 234 Y C 2.189 178.123 175.900 0.057 0.000 1.171 234 Y CA 0.073 58.191 58.100 0.031 0.000 1.238 234 Y CB -0.146 38.370 38.460 0.093 0.000 1.148 234 Y HN -0.053 nan 8.280 nan 0.000 0.525 235 T N -2.615 111.939 114.554 -0.001 0.000 2.746 235 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 235 T C 1.575 176.242 174.700 -0.055 0.000 1.039 235 T CA 1.919 63.988 62.100 -0.052 0.000 1.142 235 T CB -0.296 68.463 68.868 -0.181 0.000 0.866 235 T HN 0.295 nan 8.240 nan 0.000 0.444 236 D N -0.009 120.343 120.400 -0.079 0.000 2.117 236 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 236 D C 1.687 177.990 176.300 0.006 0.000 0.987 236 D CA 1.061 55.026 54.000 -0.060 0.000 0.829 236 D CB -0.522 40.236 40.800 -0.070 0.000 0.961 236 D HN 0.596 nan 8.370 nan 0.000 0.460 237 W N 0.996 122.244 121.300 -0.086 0.000 2.358 237 W HA -0.102 4.555 4.660 -0.004 0.000 0.303 237 W C 1.909 178.373 176.519 -0.092 0.000 1.208 237 W CA 1.427 58.741 57.345 -0.052 0.000 1.274 237 W CB -0.449 29.033 29.460 0.036 0.000 1.138 237 W HN 0.010 nan 8.180 nan 0.000 0.515 238 I N 0.565 121.064 120.570 -0.119 0.000 2.163 238 I HA -0.389 3.781 4.170 -0.000 0.000 0.243 238 I C 2.549 178.365 176.117 -0.500 0.000 1.085 238 I CA 1.881 62.939 61.300 -0.404 0.000 1.347 238 I CB -0.829 37.104 38.000 -0.112 0.000 1.044 238 I HN 0.108 nan 8.210 nan 0.000 0.408 239 Q N 0.258 119.868 119.800 -0.317 0.000 2.170 239 Q HA -0.186 4.154 4.340 -0.000 0.000 0.203 239 Q C 2.345 178.140 176.000 -0.343 0.000 0.976 239 Q CA 1.235 56.853 55.803 -0.309 0.000 0.858 239 Q CB -0.137 28.489 28.738 -0.188 0.000 0.907 239 Q HN 0.484 nan 8.270 nan 0.000 0.433 240 R N 0.359 120.663 120.500 -0.326 0.000 2.115 240 R HA -0.037 4.303 4.340 -0.000 0.000 0.230 240 R C 1.866 177.922 176.300 -0.407 0.000 1.111 240 R CA 0.918 56.843 56.100 -0.292 0.000 0.976 240 R CB -0.133 30.044 30.300 -0.206 0.000 0.870 240 R HN 0.332 nan 8.270 nan 0.000 0.445 241 N N 0.786 119.100 118.700 -0.642 0.000 2.216 241 N HA -0.079 4.661 4.740 -0.000 0.000 0.183 241 N C 1.858 176.896 175.510 -0.787 0.000 1.017 241 N CA 1.039 53.613 53.050 -0.793 0.000 0.861 241 N CB 0.058 37.850 38.487 -1.159 0.000 0.986 241 N HN 0.224 nan 8.380 nan 0.000 0.428 242 I N 1.165 121.200 120.570 -0.893 0.000 2.439 242 I HA -0.145 4.024 4.170 -0.000 0.000 0.251 242 I C 2.276 178.182 176.117 -0.351 0.000 1.139 242 I CA 0.451 61.222 61.300 -0.882 0.000 1.438 242 I CB -0.179 37.280 38.000 -0.901 0.000 1.085 242 I HN 0.029 nan 8.210 nan 0.000 0.427 243 A N 0.278 122.923 122.820 -0.293 0.000 2.067 243 A HA 0.117 4.437 4.320 -0.000 0.000 0.219 243 A C 1.774 179.297 177.584 -0.102 0.000 1.158 243 A CA 1.361 53.304 52.037 -0.157 0.000 0.661 243 A CB -0.452 18.461 19.000 -0.146 0.000 0.801 243 A HN 0.568 nan 8.150 nan 0.000 0.452 244 G N -1.414 107.308 108.800 -0.129 0.000 2.148 244 G HA2 0.068 4.028 3.960 -0.000 0.000 0.120 244 G HA3 0.068 4.028 3.960 -0.000 0.000 0.120 244 G C -1.822 173.034 174.900 -0.074 0.000 1.034 244 G CA -0.078 44.986 45.100 -0.060 0.000 0.710 244 G HN 0.546 nan 8.290 nan 0.000 0.495 245 P HA 0.000 nan 4.420 nan 0.000 0.216 245 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 245 P CB 0.000 31.677 31.700 -0.038 0.000 0.726