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 2eux_1_A DATA FIRST_RESID 33 DATA SEQUENCE VILTQLNEDG TTSNYFDKRK LKIAPRSTLQ FKVGPPFELV RDYCPVVESH DATA SEQUENCE TGRTLDLRII PRIDRGFDHI DEEWVGYKRN YFTLVSTFET ANCDLDTFLK DATA SEQUENCE SSFDLLVXXX XXXGRLRVQY FAIKIKAKND DDDTEINLVQ HTAKRDKGPQ DATA SEQUENCE FCPSVCPLVP SPLPKHQTIR EASNVRNITK MKKYDSTFYL HRDHVNYEEY DATA SEQUENCE GVDSLLFSYP EDSIQKVARY ERVQFASSIS VKKPSQQNKH FSLHVILGAV DATA SEQUENCE VDPDXXXXXX XGIPYDELAL KNGSKGMFVY LQEMKTPPLI IRGRSPSNYA DATA SEQUENCE SSQ 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 33 V HA 0.000 nan 4.120 nan 0.000 0.244 33 V C 0.000 176.148 176.094 0.090 0.000 1.182 33 V CA 0.000 62.330 62.300 0.051 0.000 1.235 33 V CB 0.000 31.839 31.823 0.026 0.000 1.184 34 I N 2.058 122.672 120.570 0.074 0.000 2.406 34 I HA 0.489 4.660 4.170 0.000 0.000 0.290 34 I C -1.015 175.160 176.117 0.096 0.000 0.999 34 I CA -0.421 60.946 61.300 0.112 0.000 1.124 34 I CB 1.885 39.920 38.000 0.058 0.000 1.289 34 I HN 0.034 nan 8.210 nan 0.000 0.441 35 L N 5.873 127.176 121.223 0.133 0.000 2.296 35 L HA 0.529 4.869 4.340 0.000 0.000 0.286 35 L C -0.276 176.659 176.870 0.108 0.000 1.023 35 L CA -0.365 54.547 54.840 0.120 0.000 0.812 35 L CB 1.816 43.956 42.059 0.136 0.000 1.223 35 L HN 0.537 nan 8.230 nan 0.000 0.421 36 T N 2.577 117.172 114.554 0.068 0.000 2.797 36 T HA 0.439 4.789 4.350 0.000 0.000 0.279 36 T C -0.485 174.246 174.700 0.052 0.000 0.991 36 T CA -0.692 61.420 62.100 0.020 0.000 0.979 36 T CB 1.724 70.602 68.868 0.016 0.000 0.943 36 T HN 0.349 nan 8.240 nan 0.000 0.444 37 Q N 1.958 121.776 119.800 0.030 0.000 2.353 37 Q HA 0.452 4.793 4.340 0.000 0.000 0.268 37 Q C -0.955 175.068 176.000 0.039 0.000 1.045 37 Q CA -0.974 54.879 55.803 0.084 0.000 0.811 37 Q CB 2.817 31.676 28.738 0.201 0.000 1.305 37 Q HN 0.490 nan 8.270 nan 0.000 0.447 38 L N 3.260 124.513 121.223 0.051 0.000 2.319 38 L HA 0.213 4.553 4.340 0.000 0.000 0.280 38 L C -0.050 176.845 176.870 0.042 0.000 1.099 38 L CA 0.144 55.007 54.840 0.039 0.000 0.828 38 L CB 0.283 42.366 42.059 0.040 0.000 1.150 38 L HN 0.437 nan 8.230 nan 0.000 0.442 39 N N 3.120 121.837 118.700 0.028 0.000 2.379 39 N HA 0.112 4.852 4.740 0.000 0.000 0.260 39 N C 0.749 176.284 175.510 0.041 0.000 1.254 39 N CA -0.405 52.661 53.050 0.026 0.000 0.958 39 N CB 0.480 38.963 38.487 -0.008 0.000 1.208 39 N HN 0.577 nan 8.380 nan 0.000 0.532 40 E N -0.069 120.158 120.200 0.044 0.000 2.153 40 E HA -0.185 4.165 4.350 0.000 0.000 0.194 40 E C 0.136 176.761 176.600 0.042 0.000 0.988 40 E CA 1.151 57.576 56.400 0.042 0.000 0.811 40 E CB 0.010 29.734 29.700 0.041 0.000 0.746 40 E HN 0.562 nan 8.360 nan 0.000 0.466 41 D N -1.327 119.105 120.400 0.053 0.000 2.340 41 D HA 0.058 4.698 4.640 0.000 0.000 0.217 41 D C 1.186 177.516 176.300 0.049 0.000 1.081 41 D CA 0.625 54.656 54.000 0.051 0.000 0.842 41 D CB 0.547 41.386 40.800 0.065 0.000 0.934 41 D HN 0.193 nan 8.370 nan 0.000 0.511 42 G N 0.273 109.102 108.800 0.048 0.000 2.175 42 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 42 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 42 G C 0.557 175.487 174.900 0.050 0.000 0.982 42 G CA 0.441 45.566 45.100 0.043 0.000 0.641 42 G HN 0.747 nan 8.290 nan 0.000 0.527 43 T N -0.636 113.960 114.554 0.070 0.000 2.754 43 T HA 0.632 4.982 4.350 0.000 0.000 0.286 43 T C 0.534 175.266 174.700 0.055 0.000 0.997 43 T CA 0.679 62.831 62.100 0.086 0.000 0.982 43 T CB 1.596 70.567 68.868 0.171 0.000 1.027 43 T HN 1.258 nan 8.240 nan 0.000 0.529 44 T N -1.355 113.229 114.554 0.050 0.000 2.885 44 T HA 0.625 4.976 4.350 0.000 0.000 0.285 44 T C -0.448 174.231 174.700 -0.034 0.000 1.019 44 T CA -0.927 61.176 62.100 0.006 0.000 1.010 44 T CB 1.449 70.323 68.868 0.010 0.000 1.022 44 T HN 0.549 nan 8.240 nan 0.000 0.466 45 S N 2.497 118.120 115.700 -0.129 0.000 2.437 45 S HA 0.472 4.942 4.470 0.000 0.000 0.305 45 S C -0.414 173.919 174.600 -0.446 0.000 1.109 45 S CA -0.973 57.048 58.200 -0.298 0.000 1.099 45 S CB 0.288 63.268 63.200 -0.367 0.000 1.004 45 S HN 0.685 nan 8.310 nan 0.000 0.475 46 N N 2.928 121.422 118.700 -0.343 0.000 2.564 46 N HA 0.237 4.977 4.740 0.000 0.000 0.248 46 N C -1.540 173.936 175.510 -0.057 0.000 0.986 46 N CA -0.211 52.745 53.050 -0.156 0.000 0.921 46 N CB 1.149 39.663 38.487 0.045 0.000 1.136 46 N HN 0.559 nan 8.380 nan 0.000 0.509 47 Y N 2.441 122.852 120.300 0.185 0.000 2.327 47 Y HA 0.364 4.914 4.550 0.000 0.000 0.336 47 Y C 0.277 176.283 175.900 0.177 0.000 1.035 47 Y CA -0.977 57.190 58.100 0.111 0.000 1.165 47 Y CB 0.498 38.984 38.460 0.043 0.000 1.181 47 Y HN 0.384 nan 8.280 nan 0.000 0.494 48 F N -0.256 119.796 119.950 0.170 0.000 2.626 48 F HA 0.526 5.053 4.527 0.001 0.000 0.311 48 F C -1.403 174.433 175.800 0.060 0.000 1.088 48 F CA -1.544 56.505 58.000 0.082 0.000 0.949 48 F CB 1.344 40.369 39.000 0.042 0.000 1.322 48 F HN 0.198 nan 8.300 nan 0.000 0.461 49 D N 1.712 122.214 120.400 0.171 0.000 2.317 49 D HA 0.251 4.891 4.640 0.000 0.000 0.234 49 D C 0.224 176.597 176.300 0.120 0.000 1.112 49 D CA -0.246 53.795 54.000 0.068 0.000 0.840 49 D CB 1.742 42.583 40.800 0.067 0.000 1.078 49 D HN 0.724 nan 8.370 nan 0.000 0.486 50 K N 2.262 122.656 120.400 -0.009 0.000 2.439 50 K HA 0.001 4.321 4.320 0.000 0.000 0.197 50 K C 1.665 178.279 176.600 0.023 0.000 1.041 50 K CA 0.423 56.689 56.287 -0.036 0.000 0.970 50 K CB 0.453 32.662 32.500 -0.486 0.000 0.773 50 K HN 0.291 nan 8.250 nan 0.000 0.479 51 R N 0.558 121.093 120.500 0.058 0.000 2.189 51 R HA -0.075 4.265 4.340 0.000 0.000 0.223 51 R C 1.526 177.868 176.300 0.069 0.000 1.092 51 R CA 1.143 57.277 56.100 0.056 0.000 0.989 51 R CB 0.103 30.426 30.300 0.038 0.000 0.876 51 R HN 0.104 nan 8.270 nan 0.000 0.457 52 K N -0.919 119.530 120.400 0.081 0.000 2.436 52 K HA 0.153 4.473 4.320 0.000 0.000 0.198 52 K C -0.381 176.264 176.600 0.076 0.000 1.174 52 K CA -0.021 56.309 56.287 0.072 0.000 0.951 52 K CB 0.737 33.276 32.500 0.065 0.000 1.040 52 K HN -0.101 nan 8.250 nan 0.000 0.536 53 L N 1.551 122.842 121.223 0.114 0.000 2.439 53 L HA 0.331 4.671 4.340 0.000 0.000 0.270 53 L C -1.499 175.431 176.870 0.099 0.000 0.972 53 L CA -0.487 54.395 54.840 0.071 0.000 0.836 53 L CB 1.760 43.837 42.059 0.029 0.000 1.255 53 L HN -0.183 nan 8.230 nan 0.000 0.404 54 K N 5.931 126.350 120.400 0.033 0.000 2.240 54 K HA 0.548 4.868 4.320 0.000 0.000 0.271 54 K C -1.256 175.313 176.600 -0.052 0.000 1.018 54 K CA -0.621 55.690 56.287 0.040 0.000 0.874 54 K CB 0.850 33.375 32.500 0.042 0.000 1.098 54 K HN 0.559 nan 8.250 nan 0.000 0.458 55 I N 2.925 123.465 120.570 -0.050 0.000 2.603 55 I HA 0.284 4.454 4.170 0.000 0.000 0.300 55 I C 0.482 176.585 176.117 -0.024 0.000 1.017 55 I CA -0.938 60.290 61.300 -0.119 0.000 1.098 55 I CB 1.390 39.213 38.000 -0.295 0.000 1.279 55 I HN 0.779 nan 8.210 nan 0.000 0.437 56 A N 6.999 129.799 122.820 -0.034 0.000 2.520 56 A HA 0.238 4.559 4.320 0.000 0.000 0.235 56 A C -1.523 176.056 177.584 -0.008 0.000 1.065 56 A CA -0.431 51.595 52.037 -0.018 0.000 0.764 56 A CB -0.573 18.417 19.000 -0.016 0.000 1.002 56 A HN 0.610 nan 8.150 nan 0.000 0.502 57 P HA -0.116 nan 4.420 nan 0.000 0.216 57 P C 0.935 178.215 177.300 -0.034 0.000 1.150 57 P CA 1.172 64.249 63.100 -0.038 0.000 0.837 57 P CB 0.162 31.828 31.700 -0.057 0.000 0.786 58 R N -1.054 119.442 120.500 -0.008 0.000 2.393 58 R HA 0.221 4.561 4.340 0.000 0.000 0.244 58 R C 0.756 177.087 176.300 0.051 0.000 0.920 58 R CA -0.050 56.061 56.100 0.018 0.000 1.076 58 R CB -0.722 29.599 30.300 0.035 0.000 1.119 58 R HN 0.137 nan 8.270 nan 0.000 0.524 59 S N 1.354 117.077 115.700 0.039 0.000 2.558 59 S HA -0.040 4.430 4.470 0.000 0.000 0.288 59 S C 1.631 176.306 174.600 0.124 0.000 1.318 59 S CA 0.312 58.550 58.200 0.063 0.000 1.056 59 S CB 0.910 64.128 63.200 0.029 0.000 0.853 59 S HN 0.491 nan 8.310 nan 0.000 0.505 60 T N 3.705 118.361 114.554 0.171 0.000 2.977 60 T HA -0.074 4.276 4.350 0.000 0.000 0.271 60 T C 1.688 176.552 174.700 0.274 0.000 1.105 60 T CA 1.165 63.437 62.100 0.287 0.000 1.116 60 T CB -0.553 68.445 68.868 0.216 0.000 0.878 60 T HN 0.635 nan 8.240 nan 0.000 0.509 61 L N 0.293 121.624 121.223 0.181 0.000 2.450 61 L HA -0.041 4.299 4.340 0.000 0.000 0.224 61 L C 2.883 179.937 176.870 0.307 0.000 1.149 61 L CA 0.752 55.720 54.840 0.212 0.000 0.816 61 L CB -0.613 41.511 42.059 0.109 0.000 0.932 61 L HN 0.279 nan 8.230 nan 0.000 0.449 62 Q N -0.455 119.467 119.800 0.202 0.000 2.378 62 Q HA 0.044 4.385 4.340 0.000 0.000 0.205 62 Q C 0.110 176.133 176.000 0.039 0.000 0.954 62 Q CA 0.584 56.442 55.803 0.092 0.000 0.901 62 Q CB 0.093 28.790 28.738 -0.068 0.000 0.981 62 Q HN 0.295 nan 8.270 nan 0.000 0.483 63 F N 2.424 122.499 119.950 0.208 0.000 2.420 63 F HA 0.243 4.770 4.527 0.000 0.000 0.352 63 F C 0.670 176.648 175.800 0.298 0.000 1.108 63 F CA -0.202 57.961 58.000 0.272 0.000 1.162 63 F CB 0.714 39.861 39.000 0.245 0.000 1.118 63 F HN -0.146 nan 8.300 nan 0.000 0.510 64 K N 1.130 121.829 120.400 0.498 0.000 2.597 64 K HA 0.562 4.883 4.320 0.000 0.000 0.282 64 K C -2.047 174.684 176.600 0.218 0.000 0.975 64 K CA -0.982 55.432 56.287 0.212 0.000 0.867 64 K CB 1.374 33.968 32.500 0.157 0.000 1.465 64 K HN 0.195 nan 8.250 nan 0.000 0.417 65 V N 1.963 121.907 119.914 0.049 0.000 2.555 65 V HA 0.288 4.408 4.120 0.000 0.000 0.286 65 V C 1.021 177.290 176.094 0.291 0.000 1.044 65 V CA 0.567 62.941 62.300 0.124 0.000 1.026 65 V CB 0.865 32.702 31.823 0.023 0.000 0.981 65 V HN 0.891 nan 8.190 nan 0.000 0.480 66 G N 6.076 114.945 108.800 0.114 0.000 2.509 66 G HA2 0.470 4.430 3.960 0.000 0.000 0.269 66 G HA3 0.470 4.430 3.960 0.000 0.000 0.269 66 G C -2.513 171.807 174.900 -0.967 0.000 1.416 66 G CA -1.047 43.919 45.100 -0.224 0.000 1.052 66 G HN 0.608 nan 8.290 nan 0.000 0.542 67 P HA 0.207 nan 4.420 nan 0.000 0.269 67 P C -2.512 174.261 177.300 -0.878 0.000 1.209 67 P CA -0.876 61.098 63.100 -1.877 0.000 0.776 67 P CB 0.605 31.162 31.700 -1.906 0.000 0.876 68 P HA 0.220 nan 4.420 nan 0.000 0.275 68 P C -0.670 176.457 177.300 -0.289 0.000 1.228 68 P CA 0.039 62.998 63.100 -0.234 0.000 0.786 68 P CB 0.462 32.090 31.700 -0.120 0.000 0.927 69 F N 0.745 120.586 119.950 -0.181 0.000 2.377 69 F HA 0.317 4.844 4.527 0.000 0.000 0.328 69 F C 1.342 177.070 175.800 -0.120 0.000 1.094 69 F CA -0.154 57.747 58.000 -0.164 0.000 1.093 69 F CB 1.277 40.198 39.000 -0.132 0.000 1.214 69 F HN 0.352 nan 8.300 nan 0.000 0.518 70 E N 1.571 121.798 120.200 0.046 0.000 2.288 70 E HA 0.479 4.829 4.350 0.000 0.000 0.268 70 E C -1.569 175.042 176.600 0.018 0.000 0.885 70 E CA -1.279 55.125 56.400 0.007 0.000 0.767 70 E CB 2.372 32.046 29.700 -0.044 0.000 1.220 70 E HN 0.425 nan 8.360 nan 0.000 0.427 71 L N 2.919 124.149 121.223 0.012 0.000 2.499 71 L HA 0.003 4.343 4.340 0.000 0.000 0.273 71 L C 0.260 177.129 176.870 -0.001 0.000 1.195 71 L CA 0.440 55.286 54.840 0.010 0.000 0.882 71 L CB 1.206 43.265 42.059 0.000 0.000 1.133 71 L HN 0.710 nan 8.230 nan 0.000 0.483 72 V N 4.915 124.838 119.914 0.015 0.000 2.341 72 V HA 0.224 4.344 4.120 0.000 0.000 0.240 72 V C 0.765 176.842 176.094 -0.028 0.000 1.035 72 V CA 1.291 63.603 62.300 0.021 0.000 1.033 72 V CB -0.477 31.403 31.823 0.096 0.000 0.678 72 V HN 1.001 nan 8.190 nan 0.000 0.464 73 R N -0.889 119.571 120.500 -0.067 0.000 2.741 73 R HA 0.343 4.683 4.340 0.000 0.000 0.276 73 R C -2.112 174.044 176.300 -0.241 0.000 1.028 73 R CA -0.853 55.122 56.100 -0.208 0.000 0.865 73 R CB 0.999 31.073 30.300 -0.376 0.000 1.268 73 R HN 0.061 nan 8.270 nan 0.000 0.475 74 D N 0.233 120.496 120.400 -0.228 0.000 2.193 74 D HA 0.339 4.979 4.640 0.000 0.000 0.249 74 D C -0.426 175.735 176.300 -0.232 0.000 1.034 74 D CA -0.024 53.903 54.000 -0.123 0.000 0.902 74 D CB 1.270 42.049 40.800 -0.035 0.000 1.182 74 D HN 0.378 nan 8.370 nan 0.000 0.436 75 Y N -0.243 120.092 120.300 0.058 0.000 2.502 75 Y HA 0.162 4.712 4.550 0.000 0.000 0.106 75 Y C 0.825 176.752 175.900 0.044 0.000 0.968 75 Y CA -0.443 57.696 58.100 0.065 0.000 1.766 75 Y CB -0.070 38.459 38.460 0.115 0.000 1.112 75 Y HN 0.315 nan 8.280 nan 0.000 0.272 76 C N 4.331 123.773 119.300 0.237 0.000 2.576 76 C HA 0.412 4.873 4.460 0.000 0.000 0.401 76 C C -2.260 172.785 174.990 0.092 0.000 1.314 76 C CA -1.963 57.127 59.018 0.119 0.000 1.855 76 C CB -0.737 27.045 27.740 0.071 0.000 2.537 76 C HN 0.210 nan 8.230 nan 0.000 0.578 77 P HA 0.266 nan 4.420 nan 0.000 0.269 77 P C -1.077 176.273 177.300 0.083 0.000 1.209 77 P CA 0.045 63.189 63.100 0.074 0.000 0.776 77 P CB 0.437 32.174 31.700 0.062 0.000 0.876 78 V N 3.241 123.222 119.914 0.112 0.000 2.540 78 V HA 0.515 4.636 4.120 0.000 0.000 0.302 78 V C 0.200 176.413 176.094 0.199 0.000 1.035 78 V CA -0.700 61.695 62.300 0.158 0.000 0.873 78 V CB 1.980 33.928 31.823 0.208 0.000 0.992 78 V HN 0.450 nan 8.190 nan 0.000 0.428 79 V N 0.408 120.460 119.914 0.230 0.000 2.823 79 V HA 0.694 4.815 4.120 0.000 0.000 0.312 79 V C -0.304 175.975 176.094 0.308 0.000 1.072 79 V CA -0.811 61.630 62.300 0.234 0.000 0.937 79 V CB 2.020 33.917 31.823 0.123 0.000 1.013 79 V HN 0.781 nan 8.190 nan 0.000 0.430 80 E N 2.137 122.495 120.200 0.264 0.000 2.360 80 E HA 0.162 4.512 4.350 0.000 0.000 0.269 80 E C 1.272 177.819 176.600 -0.089 0.000 1.022 80 E CA 0.773 57.167 56.400 -0.010 0.000 0.887 80 E CB 1.851 31.556 29.700 0.008 0.000 0.990 80 E HN 1.042 nan 8.360 nan 0.000 0.426 81 S N 3.455 119.016 115.700 -0.231 0.000 2.507 81 S HA -0.127 4.343 4.470 0.000 0.000 0.235 81 S C 1.095 175.471 174.600 -0.374 0.000 0.988 81 S CA 1.110 59.150 58.200 -0.267 0.000 0.944 81 S CB -0.146 62.853 63.200 -0.336 0.000 0.762 81 S HN 0.632 nan 8.310 nan 0.000 0.526 82 H N 0.631 119.663 119.070 -0.062 0.000 2.501 82 H HA 0.159 4.715 4.556 0.000 0.000 0.281 82 H C 2.573 177.891 175.328 -0.017 0.000 0.988 82 H CA 1.055 57.081 56.048 -0.035 0.000 1.232 82 H CB -0.015 29.724 29.762 -0.039 0.000 1.455 82 H HN 0.558 nan 8.280 nan 0.000 0.501 83 T N -2.259 112.364 114.554 0.114 0.000 2.951 83 T HA 0.048 4.398 4.350 0.000 0.000 0.268 83 T C 2.022 176.758 174.700 0.061 0.000 1.073 83 T CA 0.979 63.125 62.100 0.077 0.000 1.134 83 T CB -0.393 68.516 68.868 0.069 0.000 0.884 83 T HN 0.557 nan 8.240 nan 0.000 0.479 84 G N 1.770 110.601 108.800 0.052 0.000 2.162 84 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 84 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 84 G C 0.181 175.126 174.900 0.075 0.000 0.976 84 G CA 0.226 45.357 45.100 0.052 0.000 0.655 84 G HN 0.910 nan 8.290 nan 0.000 0.533 85 R N 1.060 121.615 120.500 0.092 0.000 2.522 85 R HA 0.332 4.673 4.340 0.000 0.000 0.284 85 R C -0.062 176.322 176.300 0.140 0.000 1.032 85 R CA 0.533 56.697 56.100 0.108 0.000 1.049 85 R CB 0.098 30.469 30.300 0.119 0.000 0.956 85 R HN 0.111 nan 8.270 nan 0.000 0.422 86 T N 5.472 120.095 114.554 0.115 0.000 2.884 86 T HA 0.104 4.454 4.350 0.000 0.000 0.298 86 T C -0.215 174.566 174.700 0.135 0.000 0.998 86 T CA -0.364 61.809 62.100 0.122 0.000 1.124 86 T CB 0.589 69.508 68.868 0.084 0.000 0.931 86 T HN 0.381 nan 8.240 nan 0.000 0.531 87 L N 4.065 125.381 121.223 0.154 0.000 2.281 87 L HA 0.339 4.679 4.340 0.000 0.000 0.285 87 L C -0.094 176.816 176.870 0.067 0.000 1.074 87 L CA -0.348 54.564 54.840 0.121 0.000 0.817 87 L CB 0.683 42.797 42.059 0.092 0.000 1.168 87 L HN 0.495 nan 8.230 nan 0.000 0.434 88 D N 5.119 125.547 120.400 0.045 0.000 2.396 88 D HA 0.330 4.970 4.640 0.000 0.000 0.225 88 D C -0.780 175.525 176.300 0.009 0.000 1.121 88 D CA -0.023 53.993 54.000 0.027 0.000 0.853 88 D CB 0.331 41.144 40.800 0.023 0.000 1.043 88 D HN 0.451 nan 8.370 nan 0.000 0.500 89 L N 3.454 124.689 121.223 0.021 0.000 2.344 89 L HA 0.631 4.971 4.340 0.000 0.000 0.272 89 L C 0.346 177.239 176.870 0.037 0.000 1.035 89 L CA -0.956 53.906 54.840 0.037 0.000 0.807 89 L CB 1.612 43.690 42.059 0.031 0.000 1.237 89 L HN 0.249 nan 8.230 nan 0.000 0.442 90 R N 2.177 122.713 120.500 0.060 0.000 2.510 90 R HA 0.473 4.813 4.340 0.000 0.000 0.287 90 R C -1.313 175.027 176.300 0.067 0.000 1.084 90 R CA -0.541 55.582 56.100 0.038 0.000 0.934 90 R CB 1.354 31.657 30.300 0.005 0.000 1.201 90 R HN 0.555 nan 8.270 nan 0.000 0.431 91 I N 5.545 126.141 120.570 0.042 0.000 2.588 91 I HA 0.134 4.304 4.170 0.000 0.000 0.283 91 I C 0.225 176.330 176.117 -0.019 0.000 1.119 91 I CA 0.189 61.504 61.300 0.025 0.000 1.419 91 I CB 0.821 38.809 38.000 -0.020 0.000 1.394 91 I HN 0.509 nan 8.210 nan 0.000 0.562 92 I N 8.321 128.872 120.570 -0.032 0.000 2.595 92 I HA 0.314 4.484 4.170 0.000 0.000 0.275 92 I C -2.518 173.534 176.117 -0.109 0.000 1.092 92 I CA -1.563 59.700 61.300 -0.061 0.000 1.145 92 I CB 0.908 38.881 38.000 -0.045 0.000 1.276 92 I HN 0.303 nan 8.210 nan 0.000 0.497 93 P HA 0.619 nan 4.420 nan 0.000 0.292 93 P C -1.160 175.988 177.300 -0.253 0.000 1.308 93 P CA -0.932 61.935 63.100 -0.388 0.000 0.933 93 P CB 2.615 33.728 31.700 -0.978 0.000 1.217 94 R N 1.067 121.494 120.500 -0.122 0.000 2.629 94 R HA 0.554 4.895 4.340 0.000 0.000 0.266 94 R C -1.173 175.260 176.300 0.221 0.000 1.051 94 R CA -0.729 55.441 56.100 0.117 0.000 0.895 94 R CB 1.541 31.909 30.300 0.114 0.000 1.246 94 R HN 0.394 nan 8.270 nan 0.000 0.459 95 I N 2.841 123.580 120.570 0.282 0.000 2.353 95 I HA 0.204 4.374 4.170 0.000 0.000 0.293 95 I C 0.041 176.346 176.117 0.313 0.000 0.992 95 I CA -0.175 61.298 61.300 0.289 0.000 1.268 95 I CB 1.656 39.763 38.000 0.177 0.000 1.387 95 I HN 0.604 nan 8.210 nan 0.000 0.478 96 D N 5.123 125.760 120.400 0.395 0.000 2.469 96 D HA 0.191 4.831 4.640 0.000 0.000 0.213 96 D C 0.213 176.865 176.300 0.587 0.000 1.135 96 D CA 0.293 54.601 54.000 0.514 0.000 0.834 96 D CB 0.784 41.861 40.800 0.463 0.000 1.009 96 D HN 0.415 nan 8.370 nan 0.000 0.507 97 R N -1.320 119.465 120.500 0.474 0.000 2.634 97 R HA 0.438 4.779 4.340 0.000 0.000 0.263 97 R C -0.065 176.472 176.300 0.394 0.000 1.060 97 R CA 0.244 56.565 56.100 0.369 0.000 0.898 97 R CB 1.320 31.764 30.300 0.239 0.000 1.253 97 R HN 0.023 nan 8.270 nan 0.000 0.461 98 G N 1.535 110.486 108.800 0.252 0.000 2.218 98 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 98 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 98 G C -0.701 174.062 174.900 -0.227 0.000 0.994 98 G CA 0.021 45.178 45.100 0.095 0.000 0.637 98 G HN 0.338 nan 8.290 nan 0.000 0.505 99 F N 1.491 121.584 119.950 0.238 0.000 2.547 99 F HA 0.610 5.138 4.527 0.000 0.000 0.316 99 F C -0.420 175.618 175.800 0.397 0.000 1.121 99 F CA -0.853 57.312 58.000 0.275 0.000 0.911 99 F CB 2.097 41.224 39.000 0.212 0.000 1.179 99 F HN -0.026 nan 8.300 nan 0.000 0.443 100 D N -0.085 120.570 120.400 0.425 0.000 2.342 100 D HA 0.185 4.825 4.640 0.000 0.000 0.243 100 D C -0.998 175.202 176.300 -0.167 0.000 1.019 100 D CA -0.547 53.589 54.000 0.227 0.000 0.864 100 D CB 1.252 42.091 40.800 0.065 0.000 1.315 100 D HN 0.554 nan 8.370 nan 0.000 0.468 101 H N 2.913 121.315 119.070 -1.113 0.000 2.820 101 H HA 0.284 4.840 4.556 0.000 0.000 0.278 101 H C -0.834 174.069 175.328 -0.707 0.000 1.142 101 H CA -0.636 54.525 56.048 -1.479 0.000 1.346 101 H CB 0.327 28.838 29.762 -2.085 0.000 1.438 101 H HN 0.178 nan 8.280 nan 0.000 0.473 102 I N 4.995 125.289 120.570 -0.461 0.000 2.439 102 I HA 0.051 4.221 4.170 0.000 0.000 0.285 102 I C -0.029 175.906 176.117 -0.302 0.000 1.021 102 I CA -0.745 60.380 61.300 -0.291 0.000 1.091 102 I CB 1.433 39.350 38.000 -0.138 0.000 1.242 102 I HN 0.799 nan 8.210 nan 0.000 0.439 103 D N 5.218 125.441 120.400 -0.295 0.000 2.704 103 D HA -0.239 4.401 4.640 0.000 0.000 0.232 103 D C 0.783 176.924 176.300 -0.265 0.000 1.183 103 D CA 1.247 55.104 54.000 -0.238 0.000 0.647 103 D CB -0.609 40.108 40.800 -0.138 0.000 1.013 103 D HN 0.865 nan 8.370 nan 0.000 0.415 104 E N -1.620 118.314 120.200 -0.444 0.000 3.496 104 E HA -0.265 4.085 4.350 0.000 0.000 0.300 104 E C -0.365 176.127 176.600 -0.179 0.000 0.877 104 E CA 1.508 57.707 56.400 -0.336 0.000 1.050 104 E CB -0.264 29.339 29.700 -0.162 0.000 1.532 104 E HN 0.641 nan 8.360 nan 0.000 0.447 105 E N -0.885 119.190 120.200 -0.209 0.000 2.221 105 E HA 0.400 4.750 4.350 0.000 0.000 0.268 105 E C -0.750 175.780 176.600 -0.116 0.000 0.933 105 E CA -0.762 55.598 56.400 -0.067 0.000 0.809 105 E CB 0.932 30.622 29.700 -0.017 0.000 1.190 105 E HN 0.071 nan 8.360 nan 0.000 0.406 106 W N 1.467 122.826 121.300 0.097 0.000 2.349 106 W HA 0.399 5.060 4.660 0.001 0.000 0.309 106 W C -0.833 175.788 176.519 0.170 0.000 1.083 106 W CA -0.480 56.922 57.345 0.096 0.000 1.224 106 W CB 1.257 30.699 29.460 -0.030 0.000 1.256 106 W HN 0.133 nan 8.180 nan 0.000 0.461 107 V N 4.112 124.269 119.914 0.405 0.000 2.444 107 V HA 0.801 4.922 4.120 0.000 0.000 0.294 107 V C 0.360 176.555 176.094 0.168 0.000 1.022 107 V CA -0.745 61.696 62.300 0.235 0.000 0.850 107 V CB 1.067 32.939 31.823 0.081 0.000 0.992 107 V HN 0.652 nan 8.190 nan 0.000 0.426 108 G N 2.485 111.263 108.800 -0.035 0.000 2.644 108 G HA2 0.671 4.631 3.960 0.000 0.000 0.307 108 G HA3 0.671 4.631 3.960 0.000 0.000 0.307 108 G C -2.034 172.762 174.900 -0.174 0.000 1.250 108 G CA -0.533 44.310 45.100 -0.428 0.000 0.996 108 G HN 0.410 nan 8.290 nan 0.000 0.489 109 Y N -0.046 120.101 120.300 -0.254 0.000 2.341 109 Y HA 0.352 4.903 4.550 0.001 0.000 0.338 109 Y C 1.476 177.346 175.900 -0.051 0.000 0.965 109 Y CA -0.852 57.165 58.100 -0.139 0.000 1.108 109 Y CB 2.529 40.924 38.460 -0.109 0.000 1.180 109 Y HN 0.681 nan 8.280 nan 0.000 0.458 110 K N 2.113 122.512 120.400 -0.001 0.000 2.089 110 K HA -0.201 4.119 4.320 0.000 0.000 0.210 110 K C 1.367 178.052 176.600 0.143 0.000 1.048 110 K CA 1.824 58.147 56.287 0.059 0.000 0.926 110 K CB 0.114 32.613 32.500 -0.001 0.000 0.714 110 K HN 0.689 nan 8.250 nan 0.000 0.448 111 R N 0.324 120.924 120.500 0.166 0.000 2.307 111 R HA 0.038 4.379 4.340 0.000 0.000 0.199 111 R C -0.107 176.234 176.300 0.069 0.000 1.000 111 R CA 0.195 56.371 56.100 0.125 0.000 1.023 111 R CB -0.042 30.349 30.300 0.151 0.000 0.908 111 R HN 0.201 nan 8.270 nan 0.000 0.473 112 N N -0.317 118.451 118.700 0.113 0.000 2.362 112 N HA 0.197 4.937 4.740 0.000 0.000 0.299 112 N C -0.862 174.746 175.510 0.163 0.000 1.170 112 N CA -0.597 52.473 53.050 0.034 0.000 0.825 112 N CB 0.808 39.313 38.487 0.030 0.000 1.299 112 N HN -0.029 nan 8.380 nan 0.000 0.502 113 Y N 0.506 120.819 120.300 0.020 0.000 2.346 113 Y HA 0.202 4.753 4.550 0.000 0.000 0.330 113 Y C 0.427 176.393 175.900 0.110 0.000 1.178 113 Y CA -0.771 57.331 58.100 0.003 0.000 1.331 113 Y CB 0.550 38.984 38.460 -0.042 0.000 1.253 113 Y HN 0.434 nan 8.280 nan 0.000 0.529 114 F N -0.632 119.448 119.950 0.217 0.000 2.579 114 F HA 0.736 5.263 4.527 0.000 0.000 0.324 114 F C -0.886 175.024 175.800 0.184 0.000 1.058 114 F CA -1.016 57.113 58.000 0.216 0.000 0.944 114 F CB 1.398 40.599 39.000 0.334 0.000 1.245 114 F HN 0.130 nan 8.300 nan 0.000 0.477 115 T N 3.763 118.592 114.554 0.458 0.000 2.812 115 T HA 0.551 4.901 4.350 0.000 0.000 0.282 115 T C -1.380 173.596 174.700 0.461 0.000 0.990 115 T CA -0.487 61.807 62.100 0.324 0.000 0.960 115 T CB 1.274 70.315 68.868 0.288 0.000 0.948 115 T HN 0.799 nan 8.240 nan 0.000 0.438 116 L N 5.101 126.568 121.223 0.407 0.000 2.376 116 L HA 0.804 5.145 4.340 0.000 0.000 0.275 116 L C -0.718 176.331 176.870 0.298 0.000 0.987 116 L CA -0.870 54.199 54.840 0.381 0.000 0.828 116 L CB 1.040 43.361 42.059 0.438 0.000 1.249 116 L HN 0.530 nan 8.230 nan 0.000 0.409 117 V N 1.243 121.276 119.914 0.198 0.000 2.815 117 V HA 0.887 5.007 4.120 0.000 0.000 0.314 117 V C -0.449 175.683 176.094 0.062 0.000 1.064 117 V CA -0.395 61.985 62.300 0.134 0.000 0.952 117 V CB 1.745 33.635 31.823 0.112 0.000 1.020 117 V HN 0.774 nan 8.190 nan 0.000 0.439 118 S N 1.446 117.183 115.700 0.061 0.000 2.537 118 S HA 0.818 5.288 4.470 0.000 0.000 0.270 118 S C -0.364 174.263 174.600 0.045 0.000 1.142 118 S CA 0.141 58.349 58.200 0.013 0.000 0.870 118 S CB 2.041 65.238 63.200 -0.006 0.000 1.112 118 S HN 1.630 nan 8.310 nan 0.000 0.466 119 T N 0.684 115.254 114.554 0.027 0.000 2.841 119 T HA 0.884 5.234 4.350 0.000 0.000 0.276 119 T C -0.554 174.228 174.700 0.137 0.000 1.003 119 T CA -0.791 61.340 62.100 0.052 0.000 0.995 119 T CB 1.099 69.937 68.868 -0.051 0.000 1.260 119 T HN 0.856 nan 8.240 nan 0.000 0.581 120 F N -1.385 118.508 119.950 -0.095 0.000 2.603 120 F HA 0.922 5.450 4.527 0.000 0.000 0.317 120 F C -0.813 174.877 175.800 -0.183 0.000 1.066 120 F CA -1.075 56.848 58.000 -0.128 0.000 0.941 120 F CB 1.748 40.676 39.000 -0.121 0.000 1.291 120 F HN 0.460 nan 8.300 nan 0.000 0.472 121 E N 0.760 120.830 120.200 -0.217 0.000 2.336 121 E HA 0.378 4.729 4.350 0.000 0.000 0.267 121 E C -1.324 175.115 176.600 -0.268 0.000 0.906 121 E CA -0.702 55.477 56.400 -0.369 0.000 0.781 121 E CB 2.377 31.939 29.700 -0.229 0.000 1.261 121 E HN 0.758 nan 8.360 nan 0.000 0.436 122 T N -1.257 113.082 114.554 -0.358 0.000 2.977 122 T HA 0.527 4.878 4.350 0.000 0.000 0.346 122 T C 0.805 175.411 174.700 -0.157 0.000 1.140 122 T CA -0.395 61.559 62.100 -0.244 0.000 1.040 122 T CB 1.182 69.828 68.868 -0.369 0.000 1.046 122 T HN 0.360 nan 8.240 nan 0.000 0.494 123 A N 3.553 126.320 122.820 -0.089 0.000 2.019 123 A HA -0.092 4.229 4.320 0.000 0.000 0.219 123 A C 1.992 179.557 177.584 -0.033 0.000 1.164 123 A CA 1.326 53.328 52.037 -0.059 0.000 0.644 123 A CB -0.464 18.515 19.000 -0.035 0.000 0.805 123 A HN 0.862 nan 8.150 nan 0.000 0.449 124 N N -1.727 116.966 118.700 -0.010 0.000 2.235 124 N HA 0.143 4.883 4.740 0.000 0.000 0.209 124 N C -0.455 175.085 175.510 0.052 0.000 1.122 124 N CA 0.046 53.111 53.050 0.024 0.000 0.845 124 N CB -0.341 38.173 38.487 0.045 0.000 1.004 124 N HN 0.240 nan 8.380 nan 0.000 0.499 125 C N 2.377 121.695 119.300 0.030 0.000 2.727 125 C HA 0.248 4.708 4.460 0.000 0.000 0.369 125 C C -1.017 173.986 174.990 0.020 0.000 1.067 125 C CA -1.082 57.989 59.018 0.088 0.000 1.273 125 C CB 0.002 27.871 27.740 0.215 0.000 1.778 125 C HN 0.527 nan 8.230 nan 0.000 0.467 126 D N 3.874 124.300 120.400 0.043 0.000 2.362 126 D HA 0.034 4.674 4.640 0.000 0.000 0.242 126 D C 1.159 177.484 176.300 0.042 0.000 1.132 126 D CA -0.543 53.460 54.000 0.005 0.000 0.907 126 D CB 1.027 41.838 40.800 0.018 0.000 1.195 126 D HN 0.463 nan 8.370 nan 0.000 0.429 127 L N 1.620 122.829 121.223 -0.023 0.000 2.013 127 L HA -0.238 4.102 4.340 0.000 0.000 0.212 127 L C 1.613 178.584 176.870 0.170 0.000 1.073 127 L CA 2.016 56.867 54.840 0.019 0.000 0.753 127 L CB -0.691 41.335 42.059 -0.056 0.000 0.890 127 L HN 0.401 nan 8.230 nan 0.000 0.432 128 D N -1.180 119.291 120.400 0.119 0.000 2.123 128 D HA -0.176 4.464 4.640 0.000 0.000 0.196 128 D C 2.041 178.441 176.300 0.167 0.000 0.992 128 D CA 1.960 56.045 54.000 0.141 0.000 0.833 128 D CB -0.383 40.470 40.800 0.087 0.000 0.954 128 D HN 0.414 nan 8.370 nan 0.000 0.455 129 T N 0.707 115.358 114.554 0.161 0.000 2.737 129 T HA -0.134 4.216 4.350 0.000 0.000 0.265 129 T C 1.719 176.581 174.700 0.270 0.000 1.038 129 T CA 0.625 62.826 62.100 0.169 0.000 1.144 129 T CB -0.548 68.409 68.868 0.149 0.000 0.866 129 T HN 0.130 nan 8.240 nan 0.000 0.434 130 F N 1.899 121.963 119.950 0.189 0.000 2.087 130 F HA -0.146 4.382 4.527 0.001 0.000 0.299 130 F C 1.854 177.877 175.800 0.371 0.000 1.100 130 F CA 1.380 59.572 58.000 0.319 0.000 1.226 130 F CB -0.450 38.646 39.000 0.160 0.000 0.983 130 F HN 0.058 nan 8.300 nan 0.000 0.479 131 L N -0.189 121.258 121.223 0.374 0.000 2.275 131 L HA -0.154 4.187 4.340 0.000 0.000 0.215 131 L C 2.118 179.190 176.870 0.336 0.000 1.119 131 L CA 1.214 56.233 54.840 0.298 0.000 0.790 131 L CB -0.539 41.725 42.059 0.342 0.000 0.919 131 L HN 0.114 nan 8.230 nan 0.000 0.443 132 K N -0.595 119.968 120.400 0.271 0.000 2.361 132 K HA 0.025 4.345 4.320 0.000 0.000 0.196 132 K C 1.226 177.883 176.600 0.095 0.000 1.039 132 K CA 0.158 56.556 56.287 0.185 0.000 1.001 132 K CB 0.300 32.798 32.500 -0.003 0.000 0.795 132 K HN 0.271 nan 8.250 nan 0.000 0.495 133 S N 0.354 116.077 115.700 0.038 0.000 2.671 133 S HA 0.334 4.805 4.470 0.000 0.000 0.272 133 S C 0.049 174.496 174.600 -0.256 0.000 1.174 133 S CA -0.618 57.491 58.200 -0.151 0.000 1.004 133 S CB 1.354 64.408 63.200 -0.243 0.000 1.077 133 S HN 0.124 nan 8.310 nan 0.000 0.553 134 S N -0.276 115.121 115.700 -0.505 0.000 2.569 134 S HA 0.809 5.279 4.470 0.000 0.000 0.280 134 S C -1.428 172.745 174.600 -0.713 0.000 1.111 134 S CA -0.834 57.129 58.200 -0.395 0.000 0.887 134 S CB 0.765 63.867 63.200 -0.164 0.000 1.095 134 S HN 0.629 nan 8.310 nan 0.000 0.476 135 F N 0.349 120.294 119.950 -0.009 0.000 2.578 135 F HA 0.593 5.120 4.527 0.000 0.000 0.311 135 F C -0.418 175.364 175.800 -0.030 0.000 1.094 135 F CA -0.621 57.390 58.000 0.019 0.000 0.923 135 F CB 2.165 41.239 39.000 0.123 0.000 1.230 135 F HN 0.507 nan 8.300 nan 0.000 0.450 136 D N 2.029 122.521 120.400 0.154 0.000 2.433 136 D HA 0.493 5.134 4.640 0.000 0.000 0.236 136 D C -0.654 175.684 176.300 0.064 0.000 1.026 136 D CA -0.388 53.644 54.000 0.052 0.000 0.884 136 D CB 2.538 43.342 40.800 0.006 0.000 1.384 136 D HN 0.299 nan 8.370 nan 0.000 0.477 137 L N 1.112 122.339 121.223 0.006 0.000 2.349 137 L HA 0.302 4.642 4.340 0.000 0.000 0.275 137 L C 0.289 177.163 176.870 0.008 0.000 1.115 137 L CA -0.574 54.268 54.840 0.003 0.000 0.820 137 L CB 0.722 42.756 42.059 -0.042 0.000 1.135 137 L HN 0.161 nan 8.230 nan 0.000 0.445 138 L N 5.255 126.492 121.223 0.024 0.000 2.302 138 L HA 0.293 4.633 4.340 0.000 0.000 0.285 138 L C 0.138 177.016 176.870 0.013 0.000 1.090 138 L CA -0.246 54.606 54.840 0.020 0.000 0.866 138 L CB 0.895 42.974 42.059 0.033 0.000 1.244 138 L HN 0.472 nan 8.230 nan 0.000 0.435 147 R N 0.684 121.167 120.500 -0.028 0.000 2.207 147 R HA 0.573 4.913 4.340 0.000 0.000 0.334 147 R C -0.296 175.977 176.300 -0.044 0.000 1.013 147 R CA -0.336 55.745 56.100 -0.031 0.000 0.858 147 R CB 1.317 31.599 30.300 -0.030 0.000 1.094 147 R HN 0.184 nan 8.270 nan 0.000 0.457 148 L N 3.132 124.323 121.223 -0.053 0.000 2.289 148 L HA 0.434 4.774 4.340 0.000 0.000 0.285 148 L C 0.369 177.197 176.870 -0.071 0.000 1.049 148 L CA -0.875 53.923 54.840 -0.071 0.000 0.804 148 L CB 1.074 43.077 42.059 -0.094 0.000 1.195 148 L HN 0.329 nan 8.230 nan 0.000 0.428 149 R N 2.509 122.966 120.500 -0.072 0.000 2.347 149 R HA 0.277 4.618 4.340 0.000 0.000 0.304 149 R C -1.054 175.183 176.300 -0.105 0.000 1.072 149 R CA -0.288 55.771 56.100 -0.068 0.000 0.980 149 R CB 0.656 30.922 30.300 -0.056 0.000 0.986 149 R HN 0.379 nan 8.270 nan 0.000 0.448 150 V N 6.598 126.445 119.914 -0.112 0.000 2.479 150 V HA -0.005 4.115 4.120 0.000 0.000 0.281 150 V C 1.063 177.036 176.094 -0.200 0.000 1.031 150 V CA -0.046 62.109 62.300 -0.241 0.000 1.038 150 V CB 1.289 32.907 31.823 -0.341 0.000 0.981 150 V HN 0.818 nan 8.190 nan 0.000 0.478 151 Q N 4.204 123.852 119.800 -0.253 0.000 2.096 151 Q HA 0.061 4.401 4.340 0.000 0.000 0.197 151 Q C 0.067 175.991 176.000 -0.126 0.000 0.964 151 Q CA 1.362 57.090 55.803 -0.126 0.000 0.838 151 Q CB 0.184 28.880 28.738 -0.069 0.000 0.906 151 Q HN 0.920 nan 8.270 nan 0.000 0.444 152 Y N -4.078 115.924 120.300 -0.496 0.000 2.702 152 Y HA 0.542 5.092 4.550 0.000 0.000 0.336 152 Y C -1.278 174.263 175.900 -0.598 0.000 1.203 152 Y CA -1.983 55.664 58.100 -0.755 0.000 1.072 152 Y CB 0.188 37.831 38.460 -1.362 0.000 1.327 152 Y HN -0.237 nan 8.280 nan 0.000 0.456 153 F N 1.577 121.532 119.950 0.008 0.000 2.399 153 F HA 0.901 5.428 4.527 0.000 0.000 0.328 153 F C 0.416 176.311 175.800 0.158 0.000 1.084 153 F CA -0.166 57.836 58.000 0.003 0.000 1.053 153 F CB 1.982 41.004 39.000 0.036 0.000 1.209 153 F HN 0.868 nan 8.300 nan 0.000 0.502 154 A N 2.410 125.363 122.820 0.223 0.000 2.612 154 A HA 0.789 5.109 4.320 0.000 0.000 0.293 154 A C -1.530 176.247 177.584 0.322 0.000 1.075 154 A CA -0.592 51.651 52.037 0.342 0.000 0.680 154 A CB 1.198 20.471 19.000 0.454 0.000 1.279 154 A HN 0.668 nan 8.150 nan 0.000 0.411 155 I N 0.963 121.713 120.570 0.301 0.000 2.603 155 I HA 0.494 4.664 4.170 0.000 0.000 0.300 155 I C -0.077 176.151 176.117 0.185 0.000 1.017 155 I CA -0.619 60.830 61.300 0.249 0.000 1.098 155 I CB 2.288 40.411 38.000 0.205 0.000 1.279 155 I HN 0.856 nan 8.210 nan 0.000 0.437 156 K N 6.197 126.624 120.400 0.045 0.000 2.443 156 K HA 0.782 5.102 4.320 0.000 0.000 0.251 156 K C -1.173 175.334 176.600 -0.154 0.000 0.972 156 K CA -0.844 55.368 56.287 -0.124 0.000 0.833 156 K CB 2.599 34.868 32.500 -0.385 0.000 1.317 156 K HN 0.607 nan 8.250 nan 0.000 0.441 157 I N -1.943 118.453 120.570 -0.290 0.000 2.693 157 I HA 0.608 4.778 4.170 0.000 0.000 0.303 157 I C -1.199 174.813 176.117 -0.176 0.000 1.025 157 I CA -0.964 60.184 61.300 -0.254 0.000 1.086 157 I CB 2.147 39.887 38.000 -0.434 0.000 1.268 157 I HN 0.600 nan 8.210 nan 0.000 0.440 158 K N 3.077 123.439 120.400 -0.063 0.000 2.508 158 K HA 0.810 5.130 4.320 0.000 0.000 0.260 158 K C -1.382 175.226 176.600 0.012 0.000 0.949 158 K CA -0.947 55.310 56.287 -0.050 0.000 0.834 158 K CB 2.539 35.002 32.500 -0.062 0.000 1.365 158 K HN 0.842 nan 8.250 nan 0.000 0.437 159 A N 2.007 124.827 122.820 -0.000 0.000 2.337 159 A HA 0.684 5.004 4.320 0.000 0.000 0.329 159 A C -1.030 176.627 177.584 0.121 0.000 1.146 159 A CA -0.585 51.511 52.037 0.098 0.000 0.800 159 A CB 0.860 19.890 19.000 0.050 0.000 1.220 159 A HN 0.623 nan 8.150 nan 0.000 0.472 160 K N 0.984 121.511 120.400 0.212 0.000 2.482 160 K HA 0.284 4.604 4.320 0.000 0.000 0.257 160 K C -1.091 175.684 176.600 0.291 0.000 0.969 160 K CA -1.079 55.302 56.287 0.158 0.000 0.842 160 K CB 1.835 34.314 32.500 -0.035 0.000 1.359 160 K HN 0.711 nan 8.250 nan 0.000 0.441 161 N N 1.779 120.587 118.700 0.180 0.000 2.420 161 N HA -0.041 4.700 4.740 0.000 0.000 0.262 161 N C -0.035 175.486 175.510 0.018 0.000 1.144 161 N CA 0.519 53.578 53.050 0.016 0.000 0.952 161 N CB 1.145 39.610 38.487 -0.037 0.000 1.081 161 N HN 0.585 nan 8.380 nan 0.000 0.480 162 D N 2.227 122.633 120.400 0.010 0.000 2.312 162 D HA -0.058 4.582 4.640 0.000 0.000 0.211 162 D C 0.435 176.746 176.300 0.018 0.000 0.964 162 D CA 0.947 54.978 54.000 0.052 0.000 0.877 162 D CB 0.432 41.264 40.800 0.053 0.000 0.924 162 D HN 0.502 nan 8.370 nan 0.000 0.515 163 D N -0.348 120.047 120.400 -0.009 0.000 2.213 163 D HA -0.066 4.574 4.640 0.000 0.000 0.205 163 D C 1.081 177.377 176.300 -0.006 0.000 0.961 163 D CA 0.946 54.943 54.000 -0.006 0.000 0.853 163 D CB 0.048 40.845 40.800 -0.005 0.000 0.967 163 D HN 0.475 nan 8.370 nan 0.000 0.496 164 D N -1.207 119.188 120.400 -0.008 0.000 2.520 164 D HA 0.008 4.648 4.640 0.000 0.000 0.223 164 D C 0.222 176.526 176.300 0.007 0.000 1.186 164 D CA -0.001 53.998 54.000 -0.002 0.000 0.821 164 D CB 0.369 41.164 40.800 -0.009 0.000 1.072 164 D HN -0.159 nan 8.370 nan 0.000 0.518 165 D N -0.671 119.738 120.400 0.015 0.000 3.028 165 D HA -0.157 4.483 4.640 0.000 0.000 0.207 165 D C -0.735 175.567 176.300 0.003 0.000 1.100 165 D CA 1.260 55.267 54.000 0.012 0.000 0.995 165 D CB -1.691 39.118 40.800 0.016 0.000 1.108 165 D HN 0.248 nan 8.370 nan 0.000 0.421 166 T N 1.173 115.736 114.554 0.015 0.000 2.888 166 T HA 0.103 4.453 4.350 0.000 0.000 0.301 166 T C 0.305 175.030 174.700 0.040 0.000 1.001 166 T CA 0.070 62.185 62.100 0.024 0.000 1.147 166 T CB 1.192 70.079 68.868 0.033 0.000 0.931 166 T HN 0.193 nan 8.240 nan 0.000 0.541 167 E N 2.705 122.921 120.200 0.026 0.000 2.354 167 E HA 0.257 4.607 4.350 0.000 0.000 0.269 167 E C -0.554 176.091 176.600 0.075 0.000 1.036 167 E CA -0.564 55.855 56.400 0.031 0.000 0.876 167 E CB 0.424 30.122 29.700 -0.003 0.000 1.009 167 E HN 0.358 nan 8.360 nan 0.000 0.416 168 I N 3.774 124.409 120.570 0.109 0.000 2.465 168 I HA 0.239 4.409 4.170 0.000 0.000 0.291 168 I C -0.253 175.909 176.117 0.076 0.000 1.014 168 I CA -0.970 60.418 61.300 0.147 0.000 1.093 168 I CB 1.381 39.557 38.000 0.293 0.000 1.267 168 I HN 0.533 nan 8.210 nan 0.000 0.431 169 N N 6.049 124.781 118.700 0.053 0.000 2.518 169 N HA 0.383 5.123 4.740 0.000 0.000 0.266 169 N C -0.455 175.036 175.510 -0.032 0.000 1.196 169 N CA -0.093 52.958 53.050 0.002 0.000 0.947 169 N CB 1.449 39.940 38.487 0.005 0.000 1.098 169 N HN 0.439 nan 8.380 nan 0.000 0.450 170 L N 1.036 122.204 121.223 -0.093 0.000 2.334 170 L HA 0.611 4.952 4.340 0.000 0.000 0.272 170 L C 0.032 176.809 176.870 -0.155 0.000 1.020 170 L CA -0.961 53.785 54.840 -0.156 0.000 0.812 170 L CB 1.933 43.873 42.059 -0.198 0.000 1.264 170 L HN 0.107 nan 8.230 nan 0.000 0.439 171 V N 1.955 121.756 119.914 -0.189 0.000 2.876 171 V HA 0.489 4.609 4.120 0.000 0.000 0.312 171 V C -1.039 174.823 176.094 -0.387 0.000 1.085 171 V CA -0.253 61.893 62.300 -0.256 0.000 0.945 171 V CB 2.457 34.174 31.823 -0.176 0.000 1.017 171 V HN 0.832 nan 8.190 nan 0.000 0.428 172 Q N 2.379 121.779 119.800 -0.667 0.000 2.413 172 Q HA 0.596 4.936 4.340 0.000 0.000 0.276 172 Q C -1.752 173.645 176.000 -1.006 0.000 1.099 172 Q CA -0.756 54.523 55.803 -0.873 0.000 0.814 172 Q CB 2.735 30.718 28.738 -1.258 0.000 1.379 172 Q HN 0.872 nan 8.270 nan 0.000 0.436 173 H N -0.865 117.877 119.070 -0.546 0.000 2.737 173 H HA 0.385 4.941 4.556 0.001 0.000 0.358 173 H C -0.168 175.158 175.328 -0.003 0.000 1.187 173 H CA -0.439 55.492 56.048 -0.195 0.000 1.221 173 H CB 1.648 31.395 29.762 -0.025 0.000 1.799 173 H HN 0.682 nan 8.280 nan 0.000 0.568 174 T N -1.707 113.040 114.554 0.322 0.000 2.788 174 T HA 0.379 4.729 4.350 0.000 0.000 0.280 174 T C 1.543 176.334 174.700 0.152 0.000 0.984 174 T CA -0.234 61.999 62.100 0.222 0.000 0.972 174 T CB 0.908 69.883 68.868 0.179 0.000 1.039 174 T HN 0.657 nan 8.240 nan 0.000 0.530 175 A N 0.711 123.593 122.820 0.104 0.000 2.024 175 A HA -0.070 4.250 4.320 0.000 0.000 0.220 175 A C 2.195 179.848 177.584 0.115 0.000 1.164 175 A CA 1.138 53.239 52.037 0.106 0.000 0.643 175 A CB -0.734 18.310 19.000 0.074 0.000 0.806 175 A HN 0.725 nan 8.150 nan 0.000 0.451 176 K N -1.098 119.366 120.400 0.107 0.000 2.439 176 K HA 0.003 4.323 4.320 0.000 0.000 0.197 176 K C 1.145 177.809 176.600 0.106 0.000 1.041 176 K CA 0.722 57.064 56.287 0.091 0.000 0.970 176 K CB -0.428 32.119 32.500 0.079 0.000 0.773 176 K HN 0.646 nan 8.250 nan 0.000 0.479 177 R N 0.333 120.927 120.500 0.158 0.000 3.943 177 R HA -0.274 4.066 4.340 0.000 0.000 0.368 177 R C 0.532 176.945 176.300 0.188 0.000 0.242 177 R CA 2.268 58.447 56.100 0.132 0.000 1.197 177 R CB -1.409 28.891 30.300 0.000 0.000 0.990 177 R HN 0.125 nan 8.270 nan 0.000 0.565 178 D N 0.543 120.989 120.400 0.077 0.000 2.310 178 D HA -0.033 4.607 4.640 0.000 0.000 0.212 178 D C 0.931 177.286 176.300 0.092 0.000 0.965 178 D CA 1.328 55.387 54.000 0.099 0.000 0.879 178 D CB -0.032 40.793 40.800 0.040 0.000 0.921 178 D HN 0.348 nan 8.370 nan 0.000 0.510 179 K N -0.023 120.424 120.400 0.079 0.000 2.417 179 K HA 0.277 4.598 4.320 0.000 0.000 0.196 179 K C 0.950 177.595 176.600 0.076 0.000 1.023 179 K CA -0.154 56.171 56.287 0.064 0.000 1.122 179 K CB 1.161 33.688 32.500 0.046 0.000 0.850 179 K HN -0.007 nan 8.250 nan 0.000 0.521 180 G N 1.826 110.693 108.800 0.111 0.000 3.015 180 G HA2 0.403 4.363 3.960 0.000 0.000 0.281 180 G HA3 0.403 4.363 3.960 0.000 0.000 0.281 180 G C -2.924 172.053 174.900 0.128 0.000 1.386 180 G CA -1.151 44.016 45.100 0.110 0.000 0.959 180 G HN -0.185 nan 8.290 nan 0.000 0.522 181 P HA 0.273 nan 4.420 nan 0.000 0.276 181 P C -1.022 176.355 177.300 0.130 0.000 1.244 181 P CA -0.168 63.000 63.100 0.112 0.000 0.801 181 P CB 1.373 33.128 31.700 0.091 0.000 1.006 182 Q N 0.799 120.609 119.800 0.017 0.000 2.235 182 Q HA 0.631 4.971 4.340 0.000 0.000 0.256 182 Q C -0.607 175.423 176.000 0.050 0.000 0.951 182 Q CA -0.503 55.183 55.803 -0.195 0.000 0.890 182 Q CB 1.427 29.974 28.738 -0.319 0.000 1.279 182 Q HN 0.501 nan 8.270 nan 0.000 0.444 183 F N -1.647 118.192 119.950 -0.184 0.000 2.662 183 F HA 0.666 5.194 4.527 0.000 0.000 0.312 183 F C -0.647 175.093 175.800 -0.101 0.000 1.113 183 F CA -1.583 56.351 58.000 -0.110 0.000 0.951 183 F CB 0.483 39.435 39.000 -0.080 0.000 1.344 183 F HN 0.628 nan 8.300 nan 0.000 0.462 184 C N 0.367 119.709 119.300 0.070 0.000 2.405 184 C HA 0.753 5.213 4.460 0.000 0.000 0.365 184 C C -2.370 172.663 174.990 0.071 0.000 1.233 184 C CA -2.072 56.932 59.018 -0.022 0.000 2.230 184 C CB 0.676 28.409 27.740 -0.011 0.000 2.443 184 C HN 0.680 nan 8.230 nan 0.000 0.556 185 P HA 0.155 nan 4.420 nan 0.000 0.264 185 P C 0.033 177.413 177.300 0.134 0.000 1.183 185 P CA 0.781 63.944 63.100 0.105 0.000 0.763 185 P CB 0.472 32.094 31.700 -0.129 0.000 0.807 186 S N 1.184 117.041 115.700 0.262 0.000 2.718 186 S HA 0.507 4.977 4.470 0.000 0.000 0.300 186 S C -0.199 174.503 174.600 0.171 0.000 1.117 186 S CA -0.904 57.390 58.200 0.157 0.000 1.002 186 S CB 0.739 64.016 63.200 0.127 0.000 1.092 186 S HN 0.125 nan 8.310 nan 0.000 0.542 187 V N 0.794 120.746 119.914 0.063 0.000 2.555 187 V HA 0.241 4.362 4.120 0.000 0.000 0.286 187 V C 0.223 176.401 176.094 0.140 0.000 1.044 187 V CA -0.559 61.770 62.300 0.048 0.000 1.026 187 V CB 0.560 32.352 31.823 -0.052 0.000 0.981 187 V HN 1.048 nan 8.190 nan 0.000 0.480 188 C N 8.768 128.183 119.300 0.191 0.000 2.291 188 C HA 0.552 5.012 4.460 0.000 0.000 0.322 188 C C -2.455 172.680 174.990 0.240 0.000 1.205 188 C CA -2.226 56.892 59.018 0.165 0.000 1.495 188 C CB 0.654 28.456 27.740 0.104 0.000 2.127 188 C HN 0.745 nan 8.230 nan 0.000 0.452 189 P HA 0.269 nan 4.420 nan 0.000 0.265 189 P C -0.766 176.768 177.300 0.391 0.000 1.193 189 P CA 0.458 63.777 63.100 0.365 0.000 0.765 189 P CB 0.316 32.119 31.700 0.172 0.000 0.823 190 L N 1.527 123.084 121.223 0.556 0.000 2.465 190 L HA 0.837 5.178 4.340 0.000 0.000 0.257 190 L C -0.896 176.327 176.870 0.589 0.000 0.988 190 L CA -1.435 53.675 54.840 0.450 0.000 0.827 190 L CB 2.171 44.437 42.059 0.346 0.000 1.397 190 L HN 0.175 nan 8.230 nan 0.000 0.410 191 V N -1.305 118.752 119.914 0.238 0.000 2.732 191 V HA 0.733 4.853 4.120 0.000 0.000 0.310 191 V C -2.516 173.401 176.094 -0.295 0.000 1.053 191 V CA -2.265 60.088 62.300 0.088 0.000 0.957 191 V CB 0.880 32.670 31.823 -0.055 0.000 1.018 191 V HN 0.741 nan 8.190 nan 0.000 0.452 192 P HA 0.333 nan 4.420 nan 0.000 0.268 192 P C -0.410 176.545 177.300 -0.575 0.000 1.205 192 P CA 0.463 62.884 63.100 -1.132 0.000 0.771 192 P CB 0.968 31.840 31.700 -1.379 0.000 0.858 193 S N 2.515 117.940 115.700 -0.457 0.000 2.552 193 S HA 0.578 5.048 4.470 0.000 0.000 0.272 193 S C -3.100 171.364 174.600 -0.226 0.000 1.150 193 S CA -1.568 56.463 58.200 -0.282 0.000 0.849 193 S CB 1.161 64.230 63.200 -0.219 0.000 1.113 193 S HN 0.106 nan 8.310 nan 0.000 0.458 194 P HA 0.238 nan 4.420 nan 0.000 0.272 194 P C -0.749 176.481 177.300 -0.117 0.000 1.223 194 P CA -0.493 62.527 63.100 -0.132 0.000 0.784 194 P CB 0.239 31.872 31.700 -0.112 0.000 0.923 195 L N 5.191 126.364 121.223 -0.083 0.000 2.360 195 L HA 0.344 4.684 4.340 0.000 0.000 0.276 195 L C -2.140 174.698 176.870 -0.054 0.000 1.121 195 L CA -1.807 52.999 54.840 -0.057 0.000 0.845 195 L CB -0.556 41.486 42.059 -0.029 0.000 1.143 195 L HN 0.266 nan 8.230 nan 0.000 0.452 196 P HA 0.082 nan 4.420 nan 0.000 0.267 196 P C -0.952 176.349 177.300 0.001 0.000 1.200 196 P CA -0.142 62.920 63.100 -0.063 0.000 0.772 196 P CB 0.318 31.959 31.700 -0.099 0.000 0.855 197 K N 1.001 121.407 120.400 0.009 0.000 2.397 197 K HA -0.063 4.257 4.320 0.000 0.000 0.265 197 K C 1.306 177.952 176.600 0.076 0.000 0.982 197 K CA 0.072 56.390 56.287 0.050 0.000 0.931 197 K CB -0.026 32.500 32.500 0.043 0.000 0.943 197 K HN 0.515 nan 8.250 nan 0.000 0.501 198 H N 1.422 120.505 119.070 0.023 0.000 2.353 198 H HA -0.242 4.314 4.556 0.000 0.000 0.298 198 H C 2.076 177.385 175.328 -0.030 0.000 1.103 198 H CA 2.354 58.414 56.048 0.021 0.000 1.293 198 H CB 0.149 29.939 29.762 0.046 0.000 1.372 198 H HN 0.650 nan 8.280 nan 0.000 0.501 199 Q N -0.283 119.485 119.800 -0.054 0.000 2.135 199 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 199 Q C 2.166 178.081 176.000 -0.141 0.000 0.981 199 Q CA 2.372 58.096 55.803 -0.132 0.000 0.856 199 Q CB -0.475 28.256 28.738 -0.011 0.000 0.902 199 Q HN 0.533 nan 8.270 nan 0.000 0.425 200 T N 0.923 115.444 114.554 -0.054 0.000 2.777 200 T HA -0.061 4.289 4.350 0.000 0.000 0.266 200 T C 1.572 176.235 174.700 -0.061 0.000 1.040 200 T CA 1.156 63.261 62.100 0.009 0.000 1.141 200 T CB -0.125 68.776 68.868 0.054 0.000 0.868 200 T HN 0.205 nan 8.240 nan 0.000 0.444 201 I N 1.555 122.077 120.570 -0.080 0.000 2.163 201 I HA -0.121 4.050 4.170 0.000 0.000 0.243 201 I C 2.534 178.477 176.117 -0.291 0.000 1.085 201 I CA 1.373 62.612 61.300 -0.101 0.000 1.347 201 I CB -1.098 36.876 38.000 -0.042 0.000 1.044 201 I HN 0.237 nan 8.210 nan 0.000 0.408 202 R N 0.673 120.842 120.500 -0.552 0.000 2.094 202 R HA -0.214 4.126 4.340 0.000 0.000 0.239 202 R C 2.135 178.149 176.300 -0.478 0.000 1.137 202 R CA 1.769 57.327 56.100 -0.904 0.000 0.943 202 R CB -0.343 29.365 30.300 -0.987 0.000 0.850 202 R HN 0.498 nan 8.270 nan 0.000 0.433 203 E N -0.286 119.735 120.200 -0.299 0.000 2.204 203 E HA -0.112 4.238 4.350 0.000 0.000 0.194 203 E C 1.375 177.828 176.600 -0.245 0.000 0.989 203 E CA 0.982 57.290 56.400 -0.154 0.000 0.824 203 E CB 0.092 29.812 29.700 0.033 0.000 0.756 203 E HN 0.343 nan 8.360 nan 0.000 0.477 204 A N 0.198 122.770 122.820 -0.413 0.000 2.308 204 A HA 0.138 4.458 4.320 0.000 0.000 0.217 204 A C 1.853 179.256 177.584 -0.301 0.000 1.216 204 A CA -0.053 51.657 52.037 -0.546 0.000 0.864 204 A CB 0.225 18.809 19.000 -0.693 0.000 0.902 204 A HN 0.004 nan 8.150 nan 0.000 0.499 205 S N 0.772 116.371 115.700 -0.168 0.000 2.428 205 S HA -0.013 4.457 4.470 0.000 0.000 0.230 205 S C 0.816 175.409 174.600 -0.011 0.000 1.014 205 S CA 0.811 58.984 58.200 -0.046 0.000 0.957 205 S CB -0.075 63.211 63.200 0.142 0.000 0.784 205 S HN 0.650 nan 8.310 nan 0.000 0.499 206 N N 1.111 119.808 118.700 -0.005 0.000 2.622 206 N HA 0.199 4.939 4.740 0.000 0.000 0.293 206 N C -1.380 174.141 175.510 0.018 0.000 1.788 206 N CA 0.047 53.110 53.050 0.022 0.000 0.860 206 N CB 1.451 39.976 38.487 0.063 0.000 1.388 206 N HN 0.010 nan 8.380 nan 0.000 0.496 207 V N 0.845 120.757 119.914 -0.004 0.000 2.465 207 V HA 0.555 4.676 4.120 0.000 0.000 0.279 207 V C 1.371 177.485 176.094 0.034 0.000 1.045 207 V CA 0.087 62.405 62.300 0.031 0.000 0.938 207 V CB 1.376 33.230 31.823 0.051 0.000 0.986 207 V HN 0.500 nan 8.190 nan 0.000 0.467 208 R N 3.372 123.899 120.500 0.044 0.000 2.470 208 R HA 0.219 4.560 4.340 0.000 0.000 0.210 208 R C 0.951 177.276 176.300 0.043 0.000 0.873 208 R CA 0.393 56.515 56.100 0.037 0.000 1.015 208 R CB -0.614 29.704 30.300 0.029 0.000 1.348 208 R HN 0.700 nan 8.270 nan 0.000 0.650 209 N N 2.109 120.839 118.700 0.050 0.000 2.359 209 N HA -0.055 4.685 4.740 0.000 0.000 0.261 209 N C 0.539 176.081 175.510 0.054 0.000 1.267 209 N CA 0.029 53.107 53.050 0.047 0.000 0.864 209 N CB 0.502 39.019 38.487 0.051 0.000 1.063 209 N HN 0.220 nan 8.380 nan 0.000 0.474 210 I N 3.442 124.035 120.570 0.039 0.000 2.286 210 I HA -0.204 3.966 4.170 0.000 0.000 0.248 210 I C 2.201 178.343 176.117 0.042 0.000 1.115 210 I CA 1.110 62.432 61.300 0.037 0.000 1.392 210 I CB -1.621 36.391 38.000 0.020 0.000 1.065 210 I HN 0.551 nan 8.210 nan 0.000 0.418 211 T N 0.752 115.326 114.554 0.033 0.000 2.746 211 T HA -0.213 4.137 4.350 0.000 0.000 0.267 211 T C 2.015 176.734 174.700 0.032 0.000 1.039 211 T CA 1.481 63.596 62.100 0.024 0.000 1.142 211 T CB -0.097 68.779 68.868 0.014 0.000 0.866 211 T HN 0.296 nan 8.240 nan 0.000 0.444 212 K N 0.361 120.797 120.400 0.059 0.000 2.057 212 K HA -0.007 4.313 4.320 0.000 0.000 0.206 212 K C 2.366 179.074 176.600 0.180 0.000 1.050 212 K CA 0.881 57.225 56.287 0.096 0.000 0.935 212 K CB -0.104 32.487 32.500 0.152 0.000 0.715 212 K HN 0.177 nan 8.250 nan 0.000 0.439 213 M N 1.022 120.728 119.600 0.176 0.000 2.108 213 M HA -0.200 4.281 4.480 0.000 0.000 0.261 213 M C 1.847 178.266 176.300 0.198 0.000 1.066 213 M CA 1.718 57.147 55.300 0.214 0.000 1.107 213 M CB -0.637 32.043 32.600 0.134 0.000 1.356 213 M HN 0.108 nan 8.290 nan 0.000 0.406 214 K N 0.319 120.786 120.400 0.111 0.000 2.097 214 K HA -0.180 4.140 4.320 0.000 0.000 0.206 214 K C 2.005 178.640 176.600 0.059 0.000 1.049 214 K CA 1.351 57.687 56.287 0.081 0.000 0.933 214 K CB -0.224 32.297 32.500 0.035 0.000 0.717 214 K HN 0.342 nan 8.250 nan 0.000 0.442 215 K N 0.280 120.674 120.400 -0.010 0.000 2.147 215 K HA -0.169 4.151 4.320 0.000 0.000 0.205 215 K C 1.182 177.676 176.600 -0.177 0.000 1.049 215 K CA 1.486 57.684 56.287 -0.149 0.000 0.936 215 K CB -0.047 32.278 32.500 -0.291 0.000 0.722 215 K HN 0.209 nan 8.250 nan 0.000 0.446 216 Y N 0.644 121.023 120.300 0.133 0.000 2.462 216 Y HA 0.030 4.580 4.550 0.000 0.000 0.261 216 Y C 1.601 177.656 175.900 0.258 0.000 1.146 216 Y CA 0.261 58.478 58.100 0.195 0.000 1.283 216 Y CB 0.230 38.895 38.460 0.343 0.000 1.090 216 Y HN 0.291 nan 8.280 nan 0.000 0.526 217 D N 0.160 120.778 120.400 0.363 0.000 2.123 217 D HA -0.212 4.428 4.640 0.000 0.000 0.196 217 D C 2.247 178.750 176.300 0.338 0.000 0.992 217 D CA 1.883 56.139 54.000 0.426 0.000 0.833 217 D CB 0.038 41.038 40.800 0.334 0.000 0.954 217 D HN 0.223 nan 8.370 nan 0.000 0.455 218 S N -1.679 114.131 115.700 0.184 0.000 2.453 218 S HA -0.102 4.368 4.470 0.000 0.000 0.231 218 S C 1.941 176.528 174.600 -0.022 0.000 1.005 218 S CA 1.279 59.533 58.200 0.091 0.000 0.949 218 S CB -0.521 62.711 63.200 0.053 0.000 0.774 218 S HN 0.205 nan 8.310 nan 0.000 0.510 219 T N 0.979 115.475 114.554 -0.096 0.000 2.857 219 T HA 0.188 4.539 4.350 0.000 0.000 0.266 219 T C 0.909 175.284 174.700 -0.541 0.000 1.048 219 T CA 1.153 63.024 62.100 -0.381 0.000 1.139 219 T CB -0.354 68.166 68.868 -0.580 0.000 0.874 219 T HN 0.571 nan 8.240 nan 0.000 0.455 220 F N -1.023 118.856 119.950 -0.118 0.000 2.717 220 F HA 0.361 4.888 4.527 0.000 0.000 0.295 220 F C 0.005 175.367 175.800 -0.729 0.000 1.117 220 F CA -0.544 57.196 58.000 -0.434 0.000 1.361 220 F CB 0.543 39.216 39.000 -0.545 0.000 1.112 220 F HN 0.076 nan 8.300 nan 0.000 0.594 221 Y N -0.101 120.218 120.300 0.032 0.000 2.524 221 Y HA 0.539 5.089 4.550 0.000 0.000 0.347 221 Y C -1.023 174.733 175.900 -0.241 0.000 1.005 221 Y CA -1.554 56.453 58.100 -0.156 0.000 1.025 221 Y CB 1.857 40.142 38.460 -0.293 0.000 1.275 221 Y HN -0.349 nan 8.280 nan 0.000 0.460 222 L N 3.877 125.016 121.223 -0.140 0.000 2.305 222 L HA 0.477 4.817 4.340 0.000 0.000 0.284 222 L C -1.071 175.613 176.870 -0.309 0.000 1.013 222 L CA -0.586 54.154 54.840 -0.167 0.000 0.819 222 L CB 0.459 42.434 42.059 -0.140 0.000 1.227 222 L HN 0.581 nan 8.230 nan 0.000 0.417 223 H N 5.361 124.416 119.070 -0.025 0.000 2.741 223 H HA 0.236 4.792 4.556 0.000 0.000 0.282 223 H C 0.739 175.954 175.328 -0.190 0.000 1.122 223 H CA -0.130 55.815 56.048 -0.172 0.000 1.293 223 H CB 1.051 30.616 29.762 -0.328 0.000 1.415 223 H HN 0.697 nan 8.280 nan 0.000 0.472 224 R N 2.558 122.985 120.500 -0.122 0.000 2.120 224 R HA -0.125 4.216 4.340 0.000 0.000 0.234 224 R C 1.050 177.370 176.300 0.033 0.000 1.123 224 R CA 1.647 57.647 56.100 -0.166 0.000 0.975 224 R CB 0.192 30.271 30.300 -0.368 0.000 0.866 224 R HN 0.593 nan 8.270 nan 0.000 0.446 225 D N -1.099 119.305 120.400 0.007 0.000 2.351 225 D HA -0.182 4.458 4.640 0.000 0.000 0.216 225 D C 0.652 177.037 176.300 0.141 0.000 0.968 225 D CA 1.183 55.256 54.000 0.122 0.000 0.899 225 D CB -0.435 40.366 40.800 0.002 0.000 0.907 225 D HN 0.583 nan 8.370 nan 0.000 0.514 226 H N -0.213 118.941 119.070 0.140 0.000 2.586 226 H HA 0.190 4.747 4.556 0.000 0.000 0.273 226 H C 0.942 176.344 175.328 0.124 0.000 0.997 226 H CA -0.404 55.700 56.048 0.093 0.000 1.177 226 H CB 1.004 30.816 29.762 0.084 0.000 1.471 226 H HN 0.058 nan 8.280 nan 0.000 0.538 227 V N -0.325 119.767 119.914 0.297 0.000 3.083 227 V HA 0.112 4.232 4.120 0.000 0.000 0.306 227 V C 0.589 176.897 176.094 0.356 0.000 1.077 227 V CA -1.085 61.405 62.300 0.316 0.000 1.073 227 V CB 1.270 33.268 31.823 0.292 0.000 1.081 227 V HN 0.185 nan 8.190 nan 0.000 0.474 228 N N 1.769 120.686 118.700 0.362 0.000 2.415 228 N HA 0.169 4.909 4.740 0.000 0.000 0.250 228 N C 0.338 176.150 175.510 0.504 0.000 1.127 228 N CA -0.098 53.139 53.050 0.312 0.000 0.945 228 N CB -0.025 38.591 38.487 0.215 0.000 1.196 228 N HN 0.766 nan 8.380 nan 0.000 0.499 229 Y N 1.946 122.372 120.300 0.210 0.000 2.315 229 Y HA -0.136 4.414 4.550 0.000 0.000 0.288 229 Y C 1.730 177.703 175.900 0.122 0.000 1.154 229 Y CA 0.899 59.084 58.100 0.141 0.000 1.229 229 Y CB -0.206 38.253 38.460 -0.001 0.000 0.980 229 Y HN 0.628 nan 8.280 nan 0.000 0.540 230 E N -0.084 120.271 120.200 0.259 0.000 2.333 230 E HA -0.175 4.175 4.350 0.000 0.000 0.198 230 E C 1.569 178.227 176.600 0.097 0.000 1.007 230 E CA 0.764 57.245 56.400 0.135 0.000 0.845 230 E CB -0.111 29.642 29.700 0.088 0.000 0.766 230 E HN 0.598 nan 8.360 nan 0.000 0.507 231 E N -0.493 119.786 120.200 0.132 0.000 2.482 231 E HA -0.065 4.285 4.350 0.000 0.000 0.196 231 E C -0.480 175.953 176.600 -0.278 0.000 1.047 231 E CA 0.400 56.754 56.400 -0.076 0.000 0.869 231 E CB 0.236 29.844 29.700 -0.153 0.000 0.836 231 E HN 0.218 nan 8.360 nan 0.000 0.520 232 Y N -0.200 120.119 120.300 0.031 0.000 2.393 232 Y HA 0.454 5.004 4.550 0.000 0.000 0.341 232 Y C 0.804 176.660 175.900 -0.072 0.000 0.988 232 Y CA -0.995 57.111 58.100 0.010 0.000 1.078 232 Y CB 1.764 40.250 38.460 0.043 0.000 1.203 232 Y HN -0.185 nan 8.280 nan 0.000 0.453 233 G N 0.832 109.686 108.800 0.090 0.000 2.507 233 G HA2 0.316 4.276 3.960 0.000 0.000 0.271 233 G HA3 0.316 4.276 3.960 0.000 0.000 0.271 233 G C 0.710 175.619 174.900 0.016 0.000 1.189 233 G CA -0.553 44.566 45.100 0.032 0.000 0.859 233 G HN 0.632 nan 8.290 nan 0.000 0.542 234 V N 1.180 121.079 119.914 -0.025 0.000 2.453 234 V HA -0.174 3.946 4.120 0.000 0.000 0.252 234 V C 2.465 178.578 176.094 0.030 0.000 1.068 234 V CA 2.411 64.690 62.300 -0.034 0.000 1.070 234 V CB -0.354 31.453 31.823 -0.028 0.000 0.664 234 V HN 0.907 nan 8.190 nan 0.000 0.461 235 D N 0.020 120.448 120.400 0.045 0.000 2.340 235 D HA -0.027 4.613 4.640 0.000 0.000 0.220 235 D C 1.107 177.461 176.300 0.091 0.000 1.039 235 D CA 0.652 54.685 54.000 0.055 0.000 0.866 235 D CB -0.248 40.570 40.800 0.031 0.000 0.913 235 D HN 0.565 nan 8.370 nan 0.000 0.523 236 S N 0.154 115.945 115.700 0.151 0.000 2.568 236 S HA 0.026 4.497 4.470 0.000 0.000 0.282 236 S C 1.289 176.025 174.600 0.226 0.000 1.338 236 S CA -0.797 57.529 58.200 0.211 0.000 1.045 236 S CB 1.490 64.915 63.200 0.374 0.000 0.873 236 S HN 0.119 nan 8.310 nan 0.000 0.516 237 L N 2.428 123.772 121.223 0.202 0.000 2.042 237 L HA -0.045 4.295 4.340 0.000 0.000 0.210 237 L C 2.148 179.200 176.870 0.303 0.000 1.076 237 L CA 1.740 56.727 54.840 0.246 0.000 0.749 237 L CB -1.084 41.118 42.059 0.238 0.000 0.893 237 L HN 0.833 nan 8.230 nan 0.000 0.432 238 L N -0.937 120.402 121.223 0.193 0.000 2.043 238 L HA -0.204 4.136 4.340 0.000 0.000 0.212 238 L C 1.892 178.616 176.870 -0.244 0.000 1.075 238 L CA 1.907 56.695 54.840 -0.086 0.000 0.752 238 L CB -0.804 41.062 42.059 -0.322 0.000 0.891 238 L HN 0.270 nan 8.230 nan 0.000 0.432 239 F N -0.985 118.969 119.950 0.006 0.000 2.797 239 F HA 0.073 4.600 4.527 0.000 0.000 0.302 239 F C 2.128 177.946 175.800 0.029 0.000 1.130 239 F CA 0.609 58.583 58.000 -0.043 0.000 1.387 239 F CB -0.426 38.500 39.000 -0.123 0.000 1.107 239 F HN 0.255 nan 8.300 nan 0.000 0.577 240 S N -2.467 113.344 115.700 0.184 0.000 2.540 240 S HA 0.111 4.581 4.470 0.000 0.000 0.218 240 S C 0.220 174.877 174.600 0.096 0.000 0.977 240 S CA -0.332 57.951 58.200 0.137 0.000 0.918 240 S CB -0.708 62.562 63.200 0.117 0.000 0.806 240 S HN 0.120 nan 8.310 nan 0.000 0.496 241 Y N 3.631 123.904 120.300 -0.045 0.000 2.578 241 Y HA 0.213 4.763 4.550 0.000 0.000 0.339 241 Y C -0.937 174.805 175.900 -0.263 0.000 1.231 241 Y CA -1.409 56.568 58.100 -0.205 0.000 1.461 241 Y CB 0.273 38.622 38.460 -0.185 0.000 1.323 241 Y HN 0.101 nan 8.280 nan 0.000 0.590 242 P HA -0.066 nan 4.420 nan 0.000 0.222 242 P C -0.392 176.845 177.300 -0.106 0.000 1.153 242 P CA 1.343 64.310 63.100 -0.222 0.000 0.798 242 P CB 0.778 32.280 31.700 -0.330 0.000 0.796 243 E N -0.598 119.549 120.200 -0.089 0.000 2.369 243 E HA 0.145 4.495 4.350 0.000 0.000 0.270 243 E C 0.201 176.764 176.600 -0.062 0.000 0.909 243 E CA -0.633 55.733 56.400 -0.056 0.000 0.775 243 E CB 1.245 30.918 29.700 -0.046 0.000 1.270 243 E HN -0.201 nan 8.360 nan 0.000 0.445 244 D N 0.391 120.758 120.400 -0.055 0.000 2.144 244 D HA -0.096 4.544 4.640 0.000 0.000 0.199 244 D C 0.627 176.880 176.300 -0.078 0.000 0.984 244 D CA 1.148 55.103 54.000 -0.075 0.000 0.834 244 D CB 0.162 40.941 40.800 -0.036 0.000 0.955 244 D HN 0.145 nan 8.370 nan 0.000 0.465 245 S N 0.196 115.871 115.700 -0.041 0.000 2.416 245 S HA 0.355 4.825 4.470 0.000 0.000 0.287 245 S C -0.167 174.415 174.600 -0.030 0.000 1.139 245 S CA -0.519 57.649 58.200 -0.054 0.000 1.058 245 S CB -0.266 62.913 63.200 -0.035 0.000 0.967 245 S HN -0.012 nan 8.310 nan 0.000 0.495 246 I N 4.902 125.433 120.570 -0.065 0.000 2.406 246 I HA 0.295 4.465 4.170 0.000 0.000 0.290 246 I C 0.318 176.446 176.117 0.018 0.000 0.999 246 I CA -0.666 60.614 61.300 -0.033 0.000 1.124 246 I CB 1.768 39.657 38.000 -0.186 0.000 1.289 246 I HN 0.509 nan 8.210 nan 0.000 0.441 247 Q N 5.076 124.908 119.800 0.054 0.000 2.352 247 Q HA 0.159 4.500 4.340 0.000 0.000 0.260 247 Q C 0.423 176.392 176.000 -0.052 0.000 0.976 247 Q CA 0.063 55.839 55.803 -0.044 0.000 0.881 247 Q CB 1.497 30.208 28.738 -0.045 0.000 1.235 247 Q HN 0.512 nan 8.270 nan 0.000 0.419 248 K N 0.442 120.770 120.400 -0.120 0.000 2.323 248 K HA 0.138 4.458 4.320 0.000 0.000 0.197 248 K C -0.291 176.267 176.600 -0.070 0.000 1.043 248 K CA 0.320 56.544 56.287 -0.105 0.000 0.997 248 K CB 0.844 33.252 32.500 -0.153 0.000 0.807 248 K HN 0.258 nan 8.250 nan 0.000 0.497 249 V N 1.156 121.042 119.914 -0.046 0.000 2.623 249 V HA 0.379 4.499 4.120 0.000 0.000 0.304 249 V C -0.906 175.176 176.094 -0.019 0.000 1.054 249 V CA -1.337 60.968 62.300 0.009 0.000 0.882 249 V CB 1.598 33.485 31.823 0.106 0.000 1.002 249 V HN 0.083 nan 8.190 nan 0.000 0.424 250 A N 5.359 128.175 122.820 -0.007 0.000 2.347 250 A HA 0.651 4.971 4.320 0.000 0.000 0.287 250 A C 0.214 177.692 177.584 -0.177 0.000 1.199 250 A CA -0.225 51.742 52.037 -0.116 0.000 0.851 250 A CB 0.017 19.036 19.000 0.032 0.000 1.118 250 A HN 0.796 nan 8.150 nan 0.000 0.525 251 R N 2.343 122.639 120.500 -0.340 0.000 2.337 251 R HA 0.332 4.672 4.340 0.000 0.000 0.319 251 R C -1.786 174.298 176.300 -0.360 0.000 0.954 251 R CA -0.187 55.774 56.100 -0.231 0.000 0.840 251 R CB 1.250 31.421 30.300 -0.215 0.000 1.164 251 R HN 0.765 nan 8.270 nan 0.000 0.472 252 Y N 1.885 122.182 120.300 -0.004 0.000 2.491 252 Y HA 0.240 4.790 4.550 0.000 0.000 0.334 252 Y C 0.320 176.165 175.900 -0.092 0.000 0.969 252 Y CA -0.503 57.572 58.100 -0.042 0.000 1.241 252 Y CB 1.084 39.527 38.460 -0.029 0.000 1.105 252 Y HN 0.350 nan 8.280 nan 0.000 0.503 253 E N 2.334 122.511 120.200 -0.038 0.000 2.235 253 E HA 0.550 4.901 4.350 0.000 0.000 0.265 253 E C -0.309 176.105 176.600 -0.309 0.000 0.940 253 E CA -1.169 55.159 56.400 -0.120 0.000 0.819 253 E CB 1.307 30.957 29.700 -0.084 0.000 1.206 253 E HN 0.485 nan 8.360 nan 0.000 0.409 254 R N -0.876 119.320 120.500 -0.508 0.000 3.531 254 R HA -0.140 4.201 4.340 0.000 0.000 0.280 254 R C -0.727 175.123 176.300 -0.750 0.000 1.130 254 R CA 0.048 55.468 56.100 -1.133 0.000 0.757 254 R CB -2.406 27.225 30.300 -1.114 0.000 1.218 254 R HN 0.203 nan 8.270 nan 0.000 0.454 255 V N 0.673 120.193 119.914 -0.658 0.000 2.567 255 V HA 0.315 4.436 4.120 0.000 0.000 0.289 255 V C 0.633 176.363 176.094 -0.607 0.000 1.049 255 V CA -0.256 61.573 62.300 -0.785 0.000 0.969 255 V CB 1.832 32.834 31.823 -1.368 0.000 0.995 255 V HN 0.203 nan 8.190 nan 0.000 0.471 256 Q N 1.447 121.080 119.800 -0.278 0.000 2.456 256 Q HA 0.556 4.897 4.340 0.000 0.000 0.283 256 Q C -1.440 174.598 176.000 0.064 0.000 1.084 256 Q CA -0.787 55.061 55.803 0.075 0.000 0.801 256 Q CB 2.726 31.567 28.738 0.173 0.000 1.434 256 Q HN 0.603 nan 8.270 nan 0.000 0.419 257 F N 1.259 121.319 119.950 0.183 0.000 2.518 257 F HA 0.238 4.765 4.527 0.000 0.000 0.359 257 F C 0.980 176.792 175.800 0.019 0.000 1.118 257 F CA -0.136 57.899 58.000 0.057 0.000 1.287 257 F CB 0.388 39.343 39.000 -0.075 0.000 1.132 257 F HN 0.552 nan 8.300 nan 0.000 0.587 258 A N 1.772 124.676 122.820 0.140 0.000 2.555 258 A HA 0.159 4.479 4.320 0.000 0.000 0.233 258 A C 1.299 178.940 177.584 0.095 0.000 1.060 258 A CA 0.260 52.348 52.037 0.084 0.000 0.759 258 A CB -0.194 18.842 19.000 0.060 0.000 0.995 258 A HN 0.956 nan 8.150 nan 0.000 0.506 259 S N 0.840 116.586 115.700 0.076 0.000 2.474 259 S HA -0.131 4.339 4.470 0.000 0.000 0.235 259 S C 1.502 176.135 174.600 0.054 0.000 0.997 259 S CA 1.181 59.422 58.200 0.069 0.000 0.949 259 S CB -0.552 62.686 63.200 0.064 0.000 0.766 259 S HN 1.474 nan 8.310 nan 0.000 0.517 260 S N 1.744 117.476 115.700 0.053 0.000 2.593 260 S HA 0.221 4.691 4.470 0.000 0.000 0.217 260 S C 0.745 175.377 174.600 0.053 0.000 0.966 260 S CA -0.481 57.747 58.200 0.047 0.000 0.914 260 S CB -1.102 62.124 63.200 0.043 0.000 0.776 260 S HN 0.764 nan 8.310 nan 0.000 0.523 261 I N 0.345 120.949 120.570 0.057 0.000 2.648 261 I HA 0.377 4.548 4.170 0.000 0.000 0.284 261 I C -0.289 175.863 176.117 0.059 0.000 1.153 261 I CA -0.334 61.005 61.300 0.065 0.000 1.426 261 I CB 0.633 38.640 38.000 0.011 0.000 1.381 261 I HN -0.121 nan 8.210 nan 0.000 0.571 262 S N 4.747 120.506 115.700 0.098 0.000 2.452 262 S HA 0.254 4.724 4.470 0.000 0.000 0.284 262 S C 1.040 175.724 174.600 0.139 0.000 1.171 262 S CA -0.619 57.630 58.200 0.082 0.000 1.064 262 S CB 1.562 64.800 63.200 0.062 0.000 0.967 262 S HN 0.700 nan 8.310 nan 0.000 0.484 263 V N 1.107 121.071 119.914 0.083 0.000 3.590 263 V HA 0.365 4.485 4.120 0.000 0.000 0.265 263 V C 0.334 176.446 176.094 0.029 0.000 1.239 263 V CA 0.531 62.902 62.300 0.119 0.000 1.117 263 V CB -0.425 31.401 31.823 0.006 0.000 0.818 263 V HN 0.523 nan 8.190 nan 0.000 0.451 264 K N 1.062 121.455 120.400 -0.013 0.000 2.259 264 K HA 0.554 4.874 4.320 0.000 0.000 0.249 264 K C -0.666 175.898 176.600 -0.059 0.000 0.942 264 K CA -0.810 55.442 56.287 -0.059 0.000 0.816 264 K CB 2.502 34.971 32.500 -0.052 0.000 1.155 264 K HN 0.195 nan 8.250 nan 0.000 0.428 265 K N 1.271 121.619 120.400 -0.086 0.000 2.138 265 K HA 0.089 4.409 4.320 0.000 0.000 0.251 265 K C -1.795 174.778 176.600 -0.046 0.000 1.015 265 K CA -1.602 54.642 56.287 -0.070 0.000 0.917 265 K CB 0.204 32.653 32.500 -0.085 0.000 1.021 265 K HN 0.195 nan 8.250 nan 0.000 0.485 266 P HA -0.207 nan 4.420 nan 0.000 0.217 266 P C 0.962 178.246 177.300 -0.026 0.000 1.148 266 P CA 1.355 64.440 63.100 -0.025 0.000 0.828 266 P CB 0.099 31.787 31.700 -0.020 0.000 0.783 267 S N -1.848 113.833 115.700 -0.031 0.000 2.595 267 S HA -0.123 4.347 4.470 0.000 0.000 0.235 267 S C 1.192 175.772 174.600 -0.033 0.000 0.974 267 S CA 0.429 58.611 58.200 -0.029 0.000 0.942 267 S CB -0.797 62.384 63.200 -0.030 0.000 0.766 267 S HN 0.079 nan 8.310 nan 0.000 0.536 268 Q N -1.043 118.734 119.800 -0.039 0.000 2.324 268 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 268 Q C -0.593 175.372 176.000 -0.058 0.000 0.645 268 Q CA 1.119 56.897 55.803 -0.043 0.000 1.377 268 Q CB -1.450 27.268 28.738 -0.033 0.000 1.486 268 Q HN 0.695 nan 8.270 nan 0.000 0.796 269 Q N 1.172 120.933 119.800 -0.065 0.000 2.432 269 Q HA 0.137 4.478 4.340 0.000 0.000 0.264 269 Q C 0.472 176.390 176.000 -0.138 0.000 1.035 269 Q CA 0.137 55.887 55.803 -0.088 0.000 0.908 269 Q CB 0.303 28.995 28.738 -0.077 0.000 1.280 269 Q HN 0.164 nan 8.270 nan 0.000 0.455 270 N N 1.868 120.459 118.700 -0.181 0.000 2.492 270 N HA 0.029 4.769 4.740 0.000 0.000 0.260 270 N C -0.016 175.234 175.510 -0.433 0.000 1.215 270 N CA 0.235 53.137 53.050 -0.247 0.000 0.923 270 N CB 0.720 39.070 38.487 -0.228 0.000 1.092 270 N HN 0.190 nan 8.380 nan 0.000 0.448 271 K N 1.308 121.483 120.400 -0.374 0.000 2.258 271 K HA 0.103 4.423 4.320 0.000 0.000 0.264 271 K C -0.492 175.667 176.600 -0.736 0.000 1.007 271 K CA -0.032 55.921 56.287 -0.557 0.000 0.941 271 K CB 0.347 32.496 32.500 -0.585 0.000 0.966 271 K HN 0.511 nan 8.250 nan 0.000 0.480 272 H N 1.044 119.838 119.070 -0.460 0.000 2.476 272 H HA 0.283 4.839 4.556 0.000 0.000 0.328 272 H C -0.871 174.161 175.328 -0.492 0.000 1.073 272 H CA -0.495 55.362 56.048 -0.318 0.000 1.229 272 H CB 0.665 30.331 29.762 -0.160 0.000 1.432 272 H HN 0.300 nan 8.280 nan 0.000 0.477 273 F N 0.543 120.542 119.950 0.082 0.000 2.557 273 F HA 0.580 5.107 4.527 0.000 0.000 0.336 273 F C 0.462 176.312 175.800 0.084 0.000 1.058 273 F CA -0.761 57.287 58.000 0.080 0.000 0.988 273 F CB 2.053 41.066 39.000 0.021 0.000 1.275 273 F HN 0.377 nan 8.300 nan 0.000 0.488 274 S N 0.986 116.889 115.700 0.337 0.000 2.536 274 S HA 0.694 5.164 4.470 0.000 0.000 0.271 274 S C -1.528 173.228 174.600 0.261 0.000 1.134 274 S CA -0.631 57.678 58.200 0.181 0.000 0.897 274 S CB 0.857 64.146 63.200 0.149 0.000 1.094 274 S HN 0.555 nan 8.310 nan 0.000 0.473 275 L N 5.016 126.268 121.223 0.048 0.000 2.307 275 L HA 0.581 4.921 4.340 0.000 0.000 0.282 275 L C 0.013 176.984 176.870 0.168 0.000 1.051 275 L CA -0.624 54.279 54.840 0.105 0.000 0.804 275 L CB 1.183 43.202 42.059 -0.067 0.000 1.197 275 L HN 0.660 nan 8.230 nan 0.000 0.431 276 H N 2.341 121.470 119.070 0.098 0.000 2.495 276 H HA 0.516 5.072 4.556 0.000 0.000 0.348 276 H C -1.074 174.301 175.328 0.077 0.000 1.113 276 H CA -0.771 55.349 56.048 0.120 0.000 1.195 276 H CB 2.753 32.562 29.762 0.077 0.000 1.521 276 H HN 0.227 nan 8.280 nan 0.000 0.509 277 V N 5.335 125.337 119.914 0.147 0.000 2.487 277 V HA 0.329 4.449 4.120 0.000 0.000 0.298 277 V C 0.006 176.115 176.094 0.026 0.000 1.028 277 V CA -0.552 61.760 62.300 0.021 0.000 0.860 277 V CB 1.650 33.403 31.823 -0.118 0.000 0.991 277 V HN 0.545 nan 8.190 nan 0.000 0.427 278 I N 5.404 125.971 120.570 -0.006 0.000 2.436 278 I HA 0.435 4.605 4.170 0.000 0.000 0.289 278 I C -0.779 175.347 176.117 0.015 0.000 1.010 278 I CA -0.725 60.541 61.300 -0.056 0.000 1.098 278 I CB 1.956 39.801 38.000 -0.259 0.000 1.266 278 I HN 0.417 nan 8.210 nan 0.000 0.434 279 L N 6.245 127.436 121.223 -0.054 0.000 2.275 279 L HA 0.839 5.180 4.340 0.000 0.000 0.288 279 L C 0.093 176.789 176.870 -0.290 0.000 1.046 279 L CA 0.386 55.155 54.840 -0.119 0.000 0.805 279 L CB 1.116 43.061 42.059 -0.190 0.000 1.193 279 L HN 0.663 nan 8.230 nan 0.000 0.426 280 G N 3.285 111.777 108.800 -0.513 0.000 2.605 280 G HA2 0.773 4.733 3.960 0.000 0.000 0.296 280 G HA3 0.773 4.733 3.960 0.000 0.000 0.296 280 G C -1.795 172.685 174.900 -0.699 0.000 1.304 280 G CA -0.407 44.030 45.100 -1.105 0.000 0.941 280 G HN 0.908 nan 8.290 nan 0.000 0.475 281 A N 0.177 122.601 122.820 -0.659 0.000 2.288 281 A HA 0.683 5.003 4.320 0.000 0.000 0.320 281 A C -0.372 176.854 177.584 -0.597 0.000 1.217 281 A CA -0.483 51.168 52.037 -0.643 0.000 0.840 281 A CB 1.394 20.070 19.000 -0.540 0.000 1.179 281 A HN 0.887 nan 8.150 nan 0.000 0.504 282 V N 3.728 123.226 119.914 -0.693 0.000 2.432 282 V HA 0.487 4.607 4.120 0.000 0.000 0.275 282 V C 0.330 176.133 176.094 -0.486 0.000 1.043 282 V CA -0.093 61.837 62.300 -0.616 0.000 0.925 282 V CB 0.889 32.080 31.823 -1.053 0.000 0.985 282 V HN 0.966 nan 8.190 nan 0.000 0.466 283 V N 1.274 121.011 119.914 -0.295 0.000 3.074 283 V HA 0.666 4.787 4.120 0.000 0.000 0.314 283 V C -0.525 175.484 176.094 -0.142 0.000 1.117 283 V CA -0.994 61.178 62.300 -0.212 0.000 1.014 283 V CB 2.164 33.873 31.823 -0.190 0.000 1.057 283 V HN 0.667 nan 8.190 nan 0.000 0.438 284 D N 3.371 123.707 120.400 -0.107 0.000 2.371 284 D HA 0.336 4.977 4.640 0.000 0.000 0.256 284 D C -1.212 175.037 176.300 -0.083 0.000 1.193 284 D CA -1.637 52.319 54.000 -0.072 0.000 0.881 284 D CB 1.946 42.714 40.800 -0.053 0.000 1.143 284 D HN 0.583 nan 8.370 nan 0.000 0.473 285 P HA -0.034 nan 4.420 nan 0.000 0.226 285 P C 0.427 177.681 177.300 -0.077 0.000 1.153 285 P CA 0.444 63.488 63.100 -0.092 0.000 0.777 285 P CB -0.190 31.472 31.700 -0.064 0.000 0.794 295 I N -2.733 117.872 120.570 0.058 0.000 2.934 295 I HA 0.783 4.953 4.170 0.000 0.000 0.306 295 I C -2.696 173.471 176.117 0.084 0.000 1.110 295 I CA -3.145 58.194 61.300 0.064 0.000 1.019 295 I CB 1.920 39.950 38.000 0.049 0.000 1.227 295 I HN -0.173 nan 8.210 nan 0.000 0.434 296 P HA 0.222 nan 4.420 nan 0.000 0.267 296 P C -1.597 175.528 177.300 -0.292 0.000 1.205 296 P CA 0.584 63.512 63.100 -0.286 0.000 0.765 296 P CB -0.063 31.323 31.700 -0.524 0.000 0.828 297 Y N -0.542 119.490 120.300 -0.446 0.000 2.641 297 Y HA 0.611 5.161 4.550 0.000 0.000 0.333 297 Y C -1.570 174.285 175.900 -0.074 0.000 1.174 297 Y CA -1.269 56.721 58.100 -0.183 0.000 1.057 297 Y CB 1.129 39.547 38.460 -0.069 0.000 1.322 297 Y HN 0.122 nan 8.280 nan 0.000 0.457 298 D N 1.497 122.002 120.400 0.175 0.000 2.342 298 D HA 0.226 4.866 4.640 0.000 0.000 0.243 298 D C -1.130 175.304 176.300 0.223 0.000 1.019 298 D CA -0.694 53.335 54.000 0.049 0.000 0.864 298 D CB 2.495 43.368 40.800 0.123 0.000 1.315 298 D HN 0.752 nan 8.370 nan 0.000 0.468 299 E N 0.665 120.937 120.200 0.120 0.000 2.383 299 E HA 0.323 4.673 4.350 0.000 0.000 0.264 299 E C -1.170 175.489 176.600 0.098 0.000 1.050 299 E CA -0.507 55.990 56.400 0.162 0.000 0.896 299 E CB 0.736 30.504 29.700 0.113 0.000 0.982 299 E HN 0.134 nan 8.360 nan 0.000 0.424 300 L N 3.036 124.317 121.223 0.097 0.000 2.436 300 L HA 0.469 4.810 4.340 0.000 0.000 0.268 300 L C -1.162 175.744 176.870 0.059 0.000 0.974 300 L CA -0.398 54.483 54.840 0.069 0.000 0.826 300 L CB 1.653 43.771 42.059 0.099 0.000 1.291 300 L HN 0.569 nan 8.230 nan 0.000 0.406 301 A N 4.710 127.557 122.820 0.045 0.000 2.496 301 A HA 0.385 4.705 4.320 0.000 0.000 0.278 301 A C -0.111 177.509 177.584 0.059 0.000 1.137 301 A CA 0.030 52.093 52.037 0.042 0.000 0.805 301 A CB -0.648 18.370 19.000 0.030 0.000 1.077 301 A HN 0.675 nan 8.150 nan 0.000 0.513 302 L N 2.920 124.178 121.223 0.058 0.000 2.479 302 L HA 0.536 4.877 4.340 0.000 0.000 0.249 302 L C 1.873 178.778 176.870 0.058 0.000 1.178 302 L CA 1.220 56.105 54.840 0.076 0.000 0.811 302 L CB 0.384 42.481 42.059 0.064 0.000 1.187 302 L HN 0.779 nan 8.230 nan 0.000 0.480 303 K N 0.764 121.202 120.400 0.062 0.000 2.007 303 K HA -0.119 4.201 4.320 0.000 0.000 0.206 303 K C 1.246 177.862 176.600 0.027 0.000 1.047 303 K CA 1.438 57.746 56.287 0.035 0.000 0.937 303 K CB -1.397 31.117 32.500 0.023 0.000 0.718 303 K HN 0.852 nan 8.250 nan 0.000 0.438 304 N N -0.195 118.523 118.700 0.030 0.000 2.609 304 N HA 0.070 4.810 4.740 0.000 0.000 0.190 304 N C 1.391 176.913 175.510 0.019 0.000 1.157 304 N CA 1.632 54.696 53.050 0.022 0.000 0.918 304 N CB 0.143 38.643 38.487 0.022 0.000 0.978 304 N HN 0.796 nan 8.380 nan 0.000 0.448 305 G N -0.447 108.366 108.800 0.022 0.000 2.313 305 G HA2 -0.298 3.662 3.960 0.000 0.000 0.215 305 G HA3 -0.298 3.662 3.960 0.000 0.000 0.215 305 G C 0.230 175.141 174.900 0.019 0.000 1.023 305 G CA 0.344 45.455 45.100 0.018 0.000 0.626 305 G HN 0.869 nan 8.290 nan 0.000 0.503 306 S N 0.317 116.028 115.700 0.019 0.000 2.598 306 S HA 0.549 5.019 4.470 0.000 0.000 0.256 306 S C 0.440 175.053 174.600 0.022 0.000 1.350 306 S CA 1.137 59.347 58.200 0.016 0.000 0.984 306 S CB 1.098 64.304 63.200 0.011 0.000 0.930 306 S HN 1.742 nan 8.310 nan 0.000 0.577 307 K N 0.763 121.175 120.400 0.019 0.000 2.244 307 K HA 0.562 4.883 4.320 0.000 0.000 0.263 307 K C 0.586 177.202 176.600 0.026 0.000 1.103 307 K CA -0.330 55.974 56.287 0.028 0.000 0.966 307 K CB -0.141 32.378 32.500 0.031 0.000 1.429 307 K HN 1.038 nan 8.250 nan 0.000 0.434 308 G N 0.731 109.551 108.800 0.032 0.000 2.684 308 G HA2 0.486 4.446 3.960 0.000 0.000 0.255 308 G HA3 0.486 4.446 3.960 0.000 0.000 0.255 308 G C 0.032 174.956 174.900 0.041 0.000 1.219 308 G CA -0.502 44.609 45.100 0.018 0.000 0.901 308 G HN 0.647 nan 8.290 nan 0.000 0.548 309 M N 0.090 119.695 119.600 0.008 0.000 2.259 309 M HA 0.280 4.760 4.480 0.000 0.000 0.304 309 M C -1.348 175.004 176.300 0.087 0.000 1.019 309 M CA -0.471 54.870 55.300 0.067 0.000 0.922 309 M CB 2.712 35.243 32.600 -0.114 0.000 1.600 309 M HN 0.468 nan 8.290 nan 0.000 0.433 310 F N 5.137 125.118 119.950 0.052 0.000 2.377 310 F HA 0.476 5.003 4.527 0.000 0.000 0.360 310 F C -0.791 175.086 175.800 0.128 0.000 1.147 310 F CA -0.610 57.400 58.000 0.016 0.000 1.170 310 F CB 0.425 39.445 39.000 0.033 0.000 1.339 310 F HN 0.200 nan 8.300 nan 0.000 0.552 311 V N 6.785 126.586 119.914 -0.188 0.000 2.461 311 V HA 0.035 4.155 4.120 0.000 0.000 0.275 311 V C -0.197 175.790 176.094 -0.180 0.000 1.047 311 V CA -0.587 61.664 62.300 -0.082 0.000 0.955 311 V CB 0.051 31.799 31.823 -0.125 0.000 0.988 311 V HN 0.408 nan 8.190 nan 0.000 0.471 312 Y N 5.059 125.172 120.300 -0.313 0.000 2.511 312 Y HA 0.210 4.760 4.550 0.000 0.000 0.332 312 Y C 0.966 176.742 175.900 -0.206 0.000 1.177 312 Y CA -0.420 57.442 58.100 -0.397 0.000 1.422 312 Y CB 0.421 38.431 38.460 -0.749 0.000 1.271 312 Y HN 0.477 nan 8.280 nan 0.000 0.550 313 L N 0.670 121.887 121.223 -0.009 0.000 2.526 313 L HA 0.266 4.606 4.340 0.000 0.000 0.210 313 L C 0.315 177.334 176.870 0.248 0.000 1.048 313 L CA 0.250 55.155 54.840 0.108 0.000 0.852 313 L CB 0.453 42.512 42.059 -0.000 0.000 1.128 313 L HN 0.508 nan 8.230 nan 0.000 0.482 314 Q N 0.062 119.993 119.800 0.219 0.000 2.472 314 Q HA 0.328 4.669 4.340 0.000 0.000 0.281 314 Q C -1.712 174.419 176.000 0.218 0.000 0.997 314 Q CA -0.475 55.467 55.803 0.231 0.000 0.828 314 Q CB 3.021 31.811 28.738 0.085 0.000 1.443 314 Q HN 0.076 nan 8.270 nan 0.000 0.390 315 E N 3.223 123.573 120.200 0.250 0.000 2.308 315 E HA 0.534 4.884 4.350 0.000 0.000 0.275 315 E C -1.535 175.143 176.600 0.129 0.000 0.890 315 E CA -0.391 56.138 56.400 0.215 0.000 0.754 315 E CB 1.732 31.670 29.700 0.396 0.000 1.207 315 E HN 0.605 nan 8.360 nan 0.000 0.426 316 M N 3.065 122.718 119.600 0.090 0.000 2.662 316 M HA 0.505 4.985 4.480 0.000 0.000 0.310 316 M C -0.830 175.506 176.300 0.060 0.000 1.204 316 M CA -0.853 54.493 55.300 0.078 0.000 0.891 316 M CB 2.410 35.061 32.600 0.085 0.000 1.732 316 M HN 0.466 nan 8.290 nan 0.000 0.467 317 K N -0.462 119.931 120.400 -0.013 0.000 2.533 317 K HA 0.685 5.005 4.320 0.000 0.000 0.272 317 K C -0.872 175.510 176.600 -0.363 0.000 0.985 317 K CA -0.865 55.252 56.287 -0.283 0.000 0.876 317 K CB 1.736 33.764 32.500 -0.788 0.000 1.452 317 K HN 0.706 nan 8.250 nan 0.000 0.439 318 T N -0.875 113.298 114.554 -0.636 0.000 2.849 318 T HA 0.408 4.759 4.350 0.000 0.000 0.284 318 T C -2.063 172.378 174.700 -0.432 0.000 1.004 318 T CA -1.453 60.181 62.100 -0.777 0.000 1.021 318 T CB 0.654 68.983 68.868 -0.898 0.000 1.013 318 T HN 0.464 nan 8.240 nan 0.000 0.527 319 P HA 0.255 nan 4.420 nan 0.000 0.272 319 P C -2.665 174.541 177.300 -0.156 0.000 1.254 319 P CA -1.506 61.471 63.100 -0.206 0.000 0.795 319 P CB -1.251 30.367 31.700 -0.136 0.000 1.022 320 P HA 0.099 nan 4.420 nan 0.000 0.265 320 P C -0.646 176.706 177.300 0.086 0.000 1.193 320 P CA 0.861 63.956 63.100 -0.008 0.000 0.765 320 P CB 0.125 31.755 31.700 -0.117 0.000 0.823 321 L N 3.734 125.044 121.223 0.144 0.000 2.346 321 L HA 0.506 4.846 4.340 0.000 0.000 0.276 321 L C -0.036 176.997 176.870 0.271 0.000 1.006 321 L CA -1.066 53.899 54.840 0.208 0.000 0.817 321 L CB 1.436 43.582 42.059 0.145 0.000 1.272 321 L HN 0.164 nan 8.230 nan 0.000 0.421 322 I N 4.044 124.756 120.570 0.237 0.000 2.385 322 I HA 0.379 4.550 4.170 0.000 0.000 0.294 322 I C -0.003 176.155 176.117 0.069 0.000 0.988 322 I CA -0.501 60.878 61.300 0.131 0.000 1.265 322 I CB 1.674 39.709 38.000 0.059 0.000 1.388 322 I HN 0.331 nan 8.210 nan 0.000 0.480 323 I N 6.076 126.636 120.570 -0.017 0.000 2.406 323 I HA 0.363 4.533 4.170 0.000 0.000 0.290 323 I C 0.393 176.353 176.117 -0.261 0.000 0.999 323 I CA -0.681 60.485 61.300 -0.223 0.000 1.124 323 I CB 1.271 38.970 38.000 -0.503 0.000 1.289 323 I HN 0.357 nan 8.210 nan 0.000 0.441 324 R N 3.928 124.159 120.500 -0.448 0.000 2.308 324 R HA 0.510 4.850 4.340 0.000 0.000 0.305 324 R C 0.502 176.542 176.300 -0.433 0.000 1.053 324 R CA -0.377 55.386 56.100 -0.562 0.000 0.957 324 R CB 1.624 31.254 30.300 -1.117 0.000 1.022 324 R HN 0.814 nan 8.270 nan 0.000 0.461 325 G N 1.075 109.729 108.800 -0.242 0.000 2.509 325 G HA2 0.082 4.043 3.960 0.000 0.000 0.269 325 G HA3 0.082 4.043 3.960 0.000 0.000 0.269 325 G C 0.481 175.380 174.900 -0.001 0.000 1.416 325 G CA -0.572 44.467 45.100 -0.101 0.000 1.052 325 G HN 0.521 nan 8.290 nan 0.000 0.542 326 R N -0.378 120.165 120.500 0.072 0.000 2.313 326 R HA 0.127 4.467 4.340 0.000 0.000 0.199 326 R C 1.290 177.696 176.300 0.178 0.000 0.958 326 R CA 0.014 56.215 56.100 0.168 0.000 1.047 326 R CB 0.019 30.377 30.300 0.096 0.000 0.955 326 R HN 0.339 nan 8.270 nan 0.000 0.481 327 S N 1.543 117.310 115.700 0.112 0.000 2.558 327 S HA 0.031 4.502 4.470 0.000 0.000 0.288 327 S C -1.489 173.222 174.600 0.185 0.000 1.318 327 S CA -1.300 56.958 58.200 0.097 0.000 1.056 327 S CB 0.819 64.041 63.200 0.037 0.000 0.853 327 S HN -0.036 nan 8.310 nan 0.000 0.505 328 P HA -0.087 nan 4.420 nan 0.000 0.218 328 P C 1.498 178.912 177.300 0.190 0.000 1.148 328 P CA 1.264 64.474 63.100 0.184 0.000 0.822 328 P CB -0.163 31.591 31.700 0.091 0.000 0.784 329 S N -1.541 114.223 115.700 0.107 0.000 2.507 329 S HA -0.068 4.402 4.470 0.000 0.000 0.235 329 S C 1.604 176.227 174.600 0.039 0.000 0.988 329 S CA 0.711 58.950 58.200 0.065 0.000 0.944 329 S CB -1.135 62.081 63.200 0.027 0.000 0.762 329 S HN 0.062 nan 8.310 nan 0.000 0.526 330 N N 0.556 119.269 118.700 0.020 0.000 2.461 330 N HA 0.175 4.915 4.740 0.000 0.000 0.188 330 N C -0.997 174.359 175.510 -0.258 0.000 1.134 330 N CA 0.388 53.351 53.050 -0.146 0.000 0.878 330 N CB -0.057 38.241 38.487 -0.315 0.000 0.972 330 N HN 0.559 nan 8.380 nan 0.000 0.456 331 Y N -1.120 119.254 120.300 0.123 0.000 2.462 331 Y HA 0.473 5.023 4.550 0.000 0.000 0.346 331 Y C 0.962 176.899 175.900 0.061 0.000 0.976 331 Y CA -1.024 57.136 58.100 0.100 0.000 1.044 331 Y CB 1.562 40.067 38.460 0.075 0.000 1.230 331 Y HN -0.165 nan 8.280 nan 0.000 0.455 332 A N 0.612 123.554 122.820 0.203 0.000 2.070 332 A HA -0.171 4.149 4.320 0.000 0.000 0.220 332 A C 2.091 179.738 177.584 0.104 0.000 1.159 332 A CA 1.931 54.041 52.037 0.122 0.000 0.656 332 A CB -0.905 18.153 19.000 0.097 0.000 0.800 332 A HN 0.803 nan 8.150 nan 0.000 0.453 333 S N 0.625 116.400 115.700 0.125 0.000 2.419 333 S HA -0.177 4.293 4.470 0.000 0.000 0.233 333 S C 1.938 176.576 174.600 0.063 0.000 1.016 333 S CA 1.594 59.836 58.200 0.070 0.000 0.974 333 S CB -0.899 62.326 63.200 0.041 0.000 0.786 333 S HN 0.962 nan 8.310 nan 0.000 0.492 334 S N 0.435 116.188 115.700 0.089 0.000 2.515 334 S HA 0.059 4.529 4.470 0.000 0.000 0.231 334 S C 0.940 175.569 174.600 0.048 0.000 0.987 334 S CA -0.066 58.174 58.200 0.067 0.000 0.936 334 S CB -0.292 62.958 63.200 0.083 0.000 0.766 334 S HN 0.475 nan 8.310 nan 0.000 0.528 335 Q N 0.000 119.829 119.800 0.048 0.000 2.315 335 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 335 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 335 Q CB 0.000 28.760 28.738 0.036 0.000 1.108 335 Q HN 0.000 nan 8.270 nan 0.000 0.481