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 1gfi_1_A DATA FIRST_RESID 33 DATA SEQUENCE EVKLLLLGAG ESGKSTIVKQ MKIIHEAGYS EEECKQYKAV VYSNTIQSII DATA SEQUENCE AIIRAMGRLK IDFGDAARAD DARQLFVLAG AAEEGFMTAE LAGVIKRLWK DATA SEQUENCE DSGVQACFNR SREYQLNDSA AYYLNDLDRI AQPNYIPTQQ DVLRTRVKTT DATA SEQUENCE GIVETHFTFK DLHFKMFDVG GQRSERKKWI HCFEGVTAII FCVALSDYDL DATA SEQUENCE VLAEDEEMNR MHESMKLFDS ICNNKWFTDT SIILFLNKKD LFEEKIKKSP DATA SEQUENCE LTICYPEYAG SNTYEEAAAY IQCQFEDLNK RKDTKEIYTH FTCATDTKNV DATA SEQUENCE QFVFDAVTDV IIK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.418 176.600 -0.303 0.000 1.382 33 E CA 0.000 56.250 56.400 -0.250 0.000 0.976 33 E CB 0.000 29.618 29.700 -0.137 0.000 0.812 34 V N 3.878 123.514 119.914 -0.464 0.000 2.513 34 V HA 0.479 4.601 4.120 0.003 0.000 0.299 34 V C -0.155 175.796 176.094 -0.238 0.000 1.035 34 V CA -0.709 61.358 62.300 -0.387 0.000 0.889 34 V CB 1.774 33.211 31.823 -0.642 0.000 0.988 34 V HN 0.502 nan 8.190 nan 0.000 0.440 35 K N 5.107 125.463 120.400 -0.074 0.000 2.339 35 K HA 0.653 4.974 4.320 0.003 0.000 0.264 35 K C -1.450 175.228 176.600 0.130 0.000 0.986 35 K CA -0.521 55.809 56.287 0.072 0.000 0.866 35 K CB 0.950 33.487 32.500 0.063 0.000 1.103 35 K HN 0.651 nan 8.250 nan 0.000 0.441 36 L N 5.025 126.386 121.223 0.230 0.000 2.317 36 L HA 0.496 4.837 4.340 0.003 0.000 0.281 36 L C -0.874 176.127 176.870 0.219 0.000 1.024 36 L CA -1.377 53.584 54.840 0.202 0.000 0.810 36 L CB 1.470 43.682 42.059 0.256 0.000 1.240 36 L HN 0.545 nan 8.230 nan 0.000 0.427 37 L N 4.710 125.994 121.223 0.102 0.000 2.325 37 L HA 0.473 4.815 4.340 0.003 0.000 0.281 37 L C -0.769 176.070 176.870 -0.052 0.000 1.004 37 L CA -0.160 54.719 54.840 0.065 0.000 0.823 37 L CB 1.416 43.482 42.059 0.012 0.000 1.236 37 L HN 0.398 nan 8.230 nan 0.000 0.415 38 L N 6.832 128.014 121.223 -0.068 0.000 2.255 38 L HA 0.447 4.788 4.340 0.003 0.000 0.289 38 L C -0.471 176.223 176.870 -0.294 0.000 1.046 38 L CA -0.270 54.472 54.840 -0.164 0.000 0.816 38 L CB 0.654 42.645 42.059 -0.114 0.000 1.197 38 L HN 0.562 nan 8.230 nan 0.000 0.427 39 L N 2.514 123.493 121.223 -0.407 0.000 2.286 39 L HA 0.987 5.329 4.340 0.003 0.000 0.265 39 L C 0.362 176.744 176.870 -0.813 0.000 1.012 39 L CA -0.756 53.688 54.840 -0.660 0.000 0.818 39 L CB 2.138 43.859 42.059 -0.563 0.000 1.337 39 L HN 0.722 nan 8.230 nan 0.000 0.438 40 G N -0.158 108.244 108.800 -0.662 0.000 2.333 40 G HA2 0.380 4.341 3.960 0.003 0.000 0.330 40 G HA3 0.380 4.341 3.960 0.003 0.000 0.330 40 G C -1.251 173.690 174.900 0.067 0.000 1.465 40 G CA -0.301 44.431 45.100 -0.613 0.000 0.996 40 G HN 0.827 nan 8.290 nan 0.000 0.655 41 A N -0.464 122.449 122.820 0.156 0.000 2.325 41 A HA 0.739 5.061 4.320 0.003 0.000 0.260 41 A C 1.400 179.067 177.584 0.138 0.000 1.133 41 A CA 0.829 52.993 52.037 0.211 0.000 0.801 41 A CB -0.178 18.946 19.000 0.206 0.000 1.092 41 A HN 2.395 nan 8.150 nan 0.000 0.504 42 G N -1.217 107.662 108.800 0.131 0.000 2.365 42 G HA2 0.424 4.386 3.960 0.003 0.000 0.249 42 G HA3 0.424 4.386 3.960 0.003 0.000 0.249 42 G C 0.112 175.054 174.900 0.071 0.000 1.288 42 G CA 0.562 45.721 45.100 0.099 0.000 0.887 42 G HN 0.947 nan 8.290 nan 0.000 0.524 43 E N 0.214 120.446 120.200 0.055 0.000 3.181 43 E HA -0.282 4.070 4.350 0.003 0.000 0.293 43 E C 1.646 178.264 176.600 0.030 0.000 0.936 43 E CA 0.725 57.149 56.400 0.040 0.000 0.975 43 E CB -1.567 28.158 29.700 0.042 0.000 1.496 43 E HN 0.703 nan 8.360 nan 0.000 0.429 44 S N -1.127 114.584 115.700 0.019 0.000 2.527 44 S HA 0.237 4.709 4.470 0.003 0.000 0.222 44 S C 1.623 176.222 174.600 -0.002 0.000 0.985 44 S CA 0.672 58.874 58.200 0.004 0.000 0.921 44 S CB 0.894 64.076 63.200 -0.030 0.000 0.772 44 S HN 0.938 nan 8.310 nan 0.000 0.529 45 G N 1.237 110.035 108.800 -0.004 0.000 2.175 45 G HA2 -0.213 3.748 3.960 0.003 0.000 0.182 45 G HA3 -0.213 3.748 3.960 0.003 0.000 0.182 45 G C 0.720 175.618 174.900 -0.004 0.000 1.003 45 G CA 0.142 45.242 45.100 0.000 0.000 0.666 45 G HN 0.449 nan 8.290 nan 0.000 0.506 46 K N 0.792 121.175 120.400 -0.027 0.000 2.001 46 K HA -0.092 4.230 4.320 0.003 0.000 0.214 46 K C 2.563 179.147 176.600 -0.026 0.000 1.050 46 K CA 1.891 58.152 56.287 -0.045 0.000 0.934 46 K CB -0.334 32.119 32.500 -0.078 0.000 0.718 46 K HN 0.305 nan 8.250 nan 0.000 0.443 47 S N 0.503 116.194 115.700 -0.015 0.000 2.419 47 S HA -0.094 4.378 4.470 0.003 0.000 0.233 47 S C 1.940 176.527 174.600 -0.021 0.000 1.016 47 S CA 1.521 59.717 58.200 -0.008 0.000 0.974 47 S CB -0.267 62.939 63.200 0.011 0.000 0.786 47 S HN 0.352 nan 8.310 nan 0.000 0.492 48 T N 2.473 117.009 114.554 -0.030 0.000 2.904 48 T HA 0.092 4.444 4.350 0.003 0.000 0.267 48 T C 1.651 176.315 174.700 -0.060 0.000 1.059 48 T CA 0.597 62.665 62.100 -0.054 0.000 1.137 48 T CB -0.155 68.678 68.868 -0.058 0.000 0.879 48 T HN 0.244 nan 8.240 nan 0.000 0.467 49 I N 1.272 121.822 120.570 -0.034 0.000 2.252 49 I HA -0.084 4.087 4.170 0.003 0.000 0.245 49 I C 2.511 178.562 176.117 -0.110 0.000 1.102 49 I CA 0.931 62.208 61.300 -0.038 0.000 1.385 49 I CB -1.263 36.768 38.000 0.052 0.000 1.064 49 I HN 0.125 nan 8.210 nan 0.000 0.414 50 V N 1.164 121.031 119.914 -0.079 0.000 2.295 50 V HA -0.273 3.848 4.120 0.003 0.000 0.246 50 V C 2.487 178.516 176.094 -0.109 0.000 1.049 50 V CA 1.617 63.864 62.300 -0.087 0.000 1.024 50 V CB -0.764 31.041 31.823 -0.029 0.000 0.648 50 V HN 0.392 nan 8.190 nan 0.000 0.447 51 K N -0.407 119.958 120.400 -0.058 0.000 2.152 51 K HA -0.211 4.110 4.320 0.003 0.000 0.206 51 K C 2.264 178.824 176.600 -0.066 0.000 1.048 51 K CA 1.201 57.492 56.287 0.007 0.000 0.933 51 K CB -0.205 32.293 32.500 -0.005 0.000 0.721 51 K HN 0.477 nan 8.250 nan 0.000 0.447 52 Q N -0.014 119.684 119.800 -0.170 0.000 2.119 52 Q HA -0.060 4.281 4.340 0.003 0.000 0.201 52 Q C 2.098 177.835 176.000 -0.439 0.000 0.972 52 Q CA 0.945 56.591 55.803 -0.262 0.000 0.847 52 Q CB -0.106 28.474 28.738 -0.264 0.000 0.903 52 Q HN 0.342 nan 8.270 nan 0.000 0.433 53 M N 0.626 119.902 119.600 -0.540 0.000 2.106 53 M HA -0.192 4.290 4.480 0.003 0.000 0.259 53 M C 2.086 178.023 176.300 -0.605 0.000 1.068 53 M CA 1.477 56.296 55.300 -0.802 0.000 1.100 53 M CB -0.959 31.060 32.600 -0.969 0.000 1.351 53 M HN 0.090 nan 8.290 nan 0.000 0.404 54 K N 0.647 120.798 120.400 -0.415 0.000 2.026 54 K HA -0.088 4.234 4.320 0.003 0.000 0.208 54 K C 1.877 178.256 176.600 -0.368 0.000 1.048 54 K CA 1.301 57.362 56.287 -0.376 0.000 0.929 54 K CB -0.123 32.087 32.500 -0.484 0.000 0.713 54 K HN 0.244 nan 8.250 nan 0.000 0.439 55 I N 0.453 120.825 120.570 -0.331 0.000 2.252 55 I HA -0.258 3.914 4.170 0.003 0.000 0.245 55 I C 2.135 178.063 176.117 -0.314 0.000 1.102 55 I CA 1.189 62.336 61.300 -0.256 0.000 1.385 55 I CB -0.140 37.762 38.000 -0.162 0.000 1.064 55 I HN 0.187 nan 8.210 nan 0.000 0.414 56 I N -0.278 120.006 120.570 -0.476 0.000 2.277 56 I HA -0.234 3.938 4.170 0.003 0.000 0.243 56 I C 2.227 177.962 176.117 -0.636 0.000 1.094 56 I CA 1.498 62.429 61.300 -0.615 0.000 1.393 56 I CB -0.396 37.084 38.000 -0.866 0.000 1.078 56 I HN 0.230 nan 8.210 nan 0.000 0.417 57 H N -0.494 118.335 119.070 -0.402 0.000 2.520 57 H HA 0.119 4.676 4.556 0.002 0.000 0.279 57 H C 1.284 176.516 175.328 -0.159 0.000 0.990 57 H CA 0.245 56.121 56.048 -0.285 0.000 1.288 57 H CB 0.410 29.965 29.762 -0.345 0.000 1.446 57 H HN 0.210 nan 8.280 nan 0.000 0.538 58 E N 0.506 120.638 120.200 -0.114 0.000 3.361 58 E HA 0.447 4.798 4.350 0.003 0.000 0.379 58 E C 0.547 177.078 176.600 -0.115 0.000 0.442 58 E CA -0.010 56.338 56.400 -0.087 0.000 2.366 58 E CB -0.040 29.589 29.700 -0.118 0.000 2.164 58 E HN 0.167 nan 8.360 nan 0.000 0.446 59 A N -0.008 122.732 122.820 -0.134 0.000 2.616 59 A HA 0.533 4.855 4.320 0.003 0.000 0.294 59 A C 0.661 178.163 177.584 -0.137 0.000 1.091 59 A CA 0.593 52.561 52.037 -0.114 0.000 0.971 59 A CB -0.202 18.752 19.000 -0.077 0.000 1.222 59 A HN 0.572 nan 8.150 nan 0.000 0.521 60 G N -0.699 107.975 108.800 -0.211 0.000 2.741 60 G HA2 -0.174 3.788 3.960 0.003 0.000 0.222 60 G HA3 -0.174 3.788 3.960 0.003 0.000 0.222 60 G C -0.531 174.188 174.900 -0.301 0.000 1.364 60 G CA -0.382 44.591 45.100 -0.212 0.000 0.866 60 G HN 0.534 nan 8.290 nan 0.000 0.555 61 Y N 1.371 121.621 120.300 -0.084 0.000 2.335 61 Y HA 0.489 5.041 4.550 0.004 0.000 0.331 61 Y C 1.530 177.402 175.900 -0.047 0.000 1.094 61 Y CA 0.178 58.242 58.100 -0.060 0.000 1.253 61 Y CB 1.214 39.630 38.460 -0.072 0.000 1.203 61 Y HN 0.896 nan 8.280 nan 0.000 0.508 62 S N 0.945 116.681 115.700 0.062 0.000 2.634 62 S HA 0.075 4.547 4.470 0.003 0.000 0.261 62 S C 1.230 175.857 174.600 0.046 0.000 1.271 62 S CA -0.477 57.741 58.200 0.030 0.000 0.985 62 S CB 0.944 64.148 63.200 0.007 0.000 0.968 62 S HN 0.859 nan 8.310 nan 0.000 0.568 63 E N 0.433 120.640 120.200 0.011 0.000 2.077 63 E HA -0.206 4.146 4.350 0.003 0.000 0.193 63 E C 1.586 178.181 176.600 -0.008 0.000 0.989 63 E CA 1.478 57.873 56.400 -0.009 0.000 0.800 63 E CB -0.174 29.513 29.700 -0.021 0.000 0.746 63 E HN 0.761 nan 8.360 nan 0.000 0.452 64 E N 0.588 120.789 120.200 0.002 0.000 2.106 64 E HA -0.166 4.186 4.350 0.003 0.000 0.192 64 E C 1.829 178.440 176.600 0.019 0.000 0.984 64 E CA 1.241 57.639 56.400 -0.003 0.000 0.806 64 E CB -0.008 29.690 29.700 -0.004 0.000 0.750 64 E HN 0.342 nan 8.360 nan 0.000 0.458 65 E N -0.415 119.828 120.200 0.072 0.000 2.107 65 E HA -0.122 4.230 4.350 0.003 0.000 0.191 65 E C 1.933 178.654 176.600 0.202 0.000 0.982 65 E CA 0.941 57.441 56.400 0.166 0.000 0.809 65 E CB -0.100 29.774 29.700 0.290 0.000 0.756 65 E HN 0.257 nan 8.360 nan 0.000 0.459 66 C N 1.003 120.372 119.300 0.115 0.000 2.440 66 C HA -0.069 4.392 4.460 0.003 0.000 0.278 66 C C 2.353 177.326 174.990 -0.029 0.000 1.295 66 C CA 0.575 59.609 59.018 0.026 0.000 1.738 66 C CB -0.503 27.206 27.740 -0.051 0.000 1.987 66 C HN 0.359 nan 8.230 nan 0.000 0.492 67 K N 0.039 120.401 120.400 -0.064 0.000 2.211 67 K HA -0.143 4.178 4.320 0.003 0.000 0.203 67 K C 2.256 178.781 176.600 -0.124 0.000 1.050 67 K CA 0.854 57.068 56.287 -0.121 0.000 0.945 67 K CB -0.149 32.288 32.500 -0.105 0.000 0.732 67 K HN 0.433 nan 8.250 nan 0.000 0.451 68 Q N -0.370 119.374 119.800 -0.093 0.000 2.170 68 Q HA -0.134 4.208 4.340 0.003 0.000 0.203 68 Q C 1.387 177.211 176.000 -0.293 0.000 0.976 68 Q CA 1.572 57.261 55.803 -0.190 0.000 0.858 68 Q CB -0.029 28.578 28.738 -0.219 0.000 0.907 68 Q HN 0.473 nan 8.270 nan 0.000 0.433 69 Y N 0.064 120.265 120.300 -0.164 0.000 2.511 69 Y HA 0.035 4.586 4.550 0.003 0.000 0.279 69 Y C 2.182 177.946 175.900 -0.226 0.000 1.157 69 Y CA 0.317 58.310 58.100 -0.178 0.000 1.300 69 Y CB 0.141 38.487 38.460 -0.190 0.000 1.052 69 Y HN 0.003 nan 8.280 nan 0.000 0.529 70 K N 0.753 121.053 120.400 -0.167 0.000 2.059 70 K HA -0.276 4.046 4.320 0.003 0.000 0.212 70 K C 2.242 178.566 176.600 -0.461 0.000 1.050 70 K CA 1.541 57.623 56.287 -0.342 0.000 0.927 70 K CB -0.252 32.032 32.500 -0.361 0.000 0.714 70 K HN 0.320 nan 8.250 nan 0.000 0.447 71 A N 0.301 122.940 122.820 -0.302 0.000 2.015 71 A HA -0.078 4.244 4.320 0.003 0.000 0.219 71 A C 2.155 179.665 177.584 -0.122 0.000 1.163 71 A CA 1.359 53.277 52.037 -0.198 0.000 0.646 71 A CB -0.307 18.605 19.000 -0.147 0.000 0.806 71 A HN 0.181 nan 8.150 nan 0.000 0.448 72 V N -0.655 119.185 119.914 -0.123 0.000 2.379 72 V HA -0.192 3.930 4.120 0.003 0.000 0.245 72 V C 2.533 178.566 176.094 -0.102 0.000 1.044 72 V CA 1.732 63.995 62.300 -0.062 0.000 1.036 72 V CB -0.782 31.046 31.823 0.007 0.000 0.664 72 V HN 0.352 nan 8.190 nan 0.000 0.453 73 V N -0.665 119.137 119.914 -0.187 0.000 2.233 73 V HA -0.295 3.826 4.120 0.003 0.000 0.247 73 V C 2.353 178.275 176.094 -0.286 0.000 1.050 73 V CA 2.292 64.345 62.300 -0.411 0.000 1.010 73 V CB -0.787 30.841 31.823 -0.326 0.000 0.637 73 V HN 0.477 nan 8.190 nan 0.000 0.444 74 Y N 0.176 120.345 120.300 -0.217 0.000 2.165 74 Y HA -0.191 4.361 4.550 0.003 0.000 0.286 74 Y C 2.965 178.780 175.900 -0.142 0.000 1.155 74 Y CA 1.308 59.303 58.100 -0.174 0.000 1.164 74 Y CB -1.358 37.036 38.460 -0.110 0.000 0.978 74 Y HN 0.260 nan 8.280 nan 0.000 0.513 75 S N -0.024 115.712 115.700 0.060 0.000 2.356 75 S HA -0.202 4.270 4.470 0.003 0.000 0.223 75 S C 1.899 176.496 174.600 -0.005 0.000 1.032 75 S CA 1.608 59.821 58.200 0.021 0.000 1.005 75 S CB -0.483 62.723 63.200 0.011 0.000 0.867 75 S HN 0.615 nan 8.310 nan 0.000 0.449 76 N N -0.319 118.360 118.700 -0.036 0.000 2.104 76 N HA -0.101 4.640 4.740 0.003 0.000 0.190 76 N C 1.694 177.194 175.510 -0.017 0.000 1.024 76 N CA 1.773 54.815 53.050 -0.012 0.000 0.853 76 N CB -0.284 38.197 38.487 -0.009 0.000 1.008 76 N HN 0.387 nan 8.380 nan 0.000 0.424 77 T N 1.126 115.618 114.554 -0.103 0.000 2.708 77 T HA -0.073 4.278 4.350 0.003 0.000 0.266 77 T C 1.922 176.574 174.700 -0.080 0.000 1.037 77 T CA 0.790 62.835 62.100 -0.093 0.000 1.146 77 T CB -0.143 68.637 68.868 -0.145 0.000 0.865 77 T HN 0.092 nan 8.240 nan 0.000 0.435 78 I N 1.037 121.564 120.570 -0.071 0.000 2.315 78 I HA -0.099 4.072 4.170 0.003 0.000 0.248 78 I C 2.609 178.699 176.117 -0.045 0.000 1.117 78 I CA 1.155 62.408 61.300 -0.079 0.000 1.404 78 I CB -0.358 37.595 38.000 -0.078 0.000 1.071 78 I HN 0.111 nan 8.210 nan 0.000 0.419 79 Q N -0.198 119.598 119.800 -0.007 0.000 2.167 79 Q HA -0.100 4.241 4.340 0.003 0.000 0.202 79 Q C 2.423 178.453 176.000 0.050 0.000 0.970 79 Q CA 1.501 57.321 55.803 0.029 0.000 0.855 79 Q CB -0.308 28.458 28.738 0.047 0.000 0.911 79 Q HN 0.465 nan 8.270 nan 0.000 0.438 80 S N 0.911 116.636 115.700 0.043 0.000 2.371 80 S HA -0.102 4.370 4.470 0.003 0.000 0.224 80 S C 1.871 176.518 174.600 0.078 0.000 1.029 80 S CA 0.650 58.895 58.200 0.075 0.000 0.978 80 S CB -0.138 63.094 63.200 0.053 0.000 0.833 80 S HN 0.229 nan 8.310 nan 0.000 0.466 81 I N 1.954 122.531 120.570 0.012 0.000 2.394 81 I HA -0.022 4.150 4.170 0.003 0.000 0.251 81 I C 1.729 177.875 176.117 0.048 0.000 1.136 81 I CA 0.881 62.201 61.300 0.033 0.000 1.425 81 I CB -0.331 37.653 38.000 -0.027 0.000 1.079 81 I HN 0.239 nan 8.210 nan 0.000 0.425 82 I N 0.062 120.640 120.570 0.013 0.000 2.353 82 I HA -0.219 3.952 4.170 0.003 0.000 0.248 82 I C 2.523 178.696 176.117 0.092 0.000 1.119 82 I CA 1.097 62.419 61.300 0.036 0.000 1.417 82 I CB -0.563 37.450 38.000 0.023 0.000 1.078 82 I HN 0.220 nan 8.210 nan 0.000 0.421 83 A N 1.034 123.917 122.820 0.105 0.000 1.972 83 A HA -0.167 4.154 4.320 0.003 0.000 0.219 83 A C 2.259 179.866 177.584 0.038 0.000 1.169 83 A CA 1.474 53.581 52.037 0.118 0.000 0.635 83 A CB -0.701 18.426 19.000 0.213 0.000 0.810 83 A HN 0.392 nan 8.150 nan 0.000 0.446 84 I N -0.655 119.984 120.570 0.116 0.000 2.233 84 I HA -0.187 3.984 4.170 0.003 0.000 0.243 84 I C 2.196 178.293 176.117 -0.034 0.000 1.093 84 I CA 1.139 62.488 61.300 0.081 0.000 1.380 84 I CB -0.287 37.881 38.000 0.280 0.000 1.067 84 I HN 0.251 nan 8.210 nan 0.000 0.413 85 I N 0.288 120.882 120.570 0.040 0.000 2.361 85 I HA -0.258 3.914 4.170 0.003 0.000 0.251 85 I C 2.751 178.868 176.117 0.000 0.000 1.133 85 I CA 1.079 62.402 61.300 0.039 0.000 1.413 85 I CB -0.369 37.726 38.000 0.159 0.000 1.073 85 I HN 0.190 nan 8.210 nan 0.000 0.424 86 R N 0.966 121.465 120.500 -0.002 0.000 2.073 86 R HA -0.113 4.229 4.340 0.003 0.000 0.229 86 R C 2.379 178.595 176.300 -0.141 0.000 1.120 86 R CA 1.435 57.520 56.100 -0.026 0.000 0.967 86 R CB -0.157 30.146 30.300 0.005 0.000 0.862 86 R HN 0.337 nan 8.270 nan 0.000 0.436 87 A N 0.637 123.273 122.820 -0.307 0.000 1.969 87 A HA -0.134 4.188 4.320 0.003 0.000 0.218 87 A C 2.124 179.546 177.584 -0.269 0.000 1.169 87 A CA 1.114 52.878 52.037 -0.456 0.000 0.635 87 A CB -0.348 17.932 19.000 -1.199 0.000 0.810 87 A HN 0.291 nan 8.150 nan 0.000 0.445 88 M N -0.530 118.937 119.600 -0.222 0.000 2.202 88 M HA -0.135 4.346 4.480 0.003 0.000 0.262 88 M C 2.158 178.367 176.300 -0.152 0.000 1.063 88 M CA 1.359 56.545 55.300 -0.190 0.000 1.097 88 M CB -0.374 32.062 32.600 -0.273 0.000 1.382 88 M HN 0.537 nan 8.290 nan 0.000 0.413 89 G N -0.561 108.165 108.800 -0.123 0.000 2.395 89 G HA2 -0.132 3.830 3.960 0.003 0.000 0.214 89 G HA3 -0.132 3.830 3.960 0.003 0.000 0.214 89 G C 1.621 176.480 174.900 -0.068 0.000 1.177 89 G CA 0.179 45.230 45.100 -0.082 0.000 0.794 89 G HN 0.307 nan 8.290 nan 0.000 0.532 90 R N -0.189 120.266 120.500 -0.076 0.000 2.083 90 R HA 0.050 4.391 4.340 0.003 0.000 0.237 90 R C 2.395 178.668 176.300 -0.044 0.000 1.137 90 R CA 1.109 57.176 56.100 -0.055 0.000 0.951 90 R CB -0.365 29.898 30.300 -0.061 0.000 0.851 90 R HN 0.351 nan 8.270 nan 0.000 0.434 91 L N 0.976 122.165 121.223 -0.057 0.000 2.599 91 L HA 0.032 4.374 4.340 0.003 0.000 0.230 91 L C 0.028 176.876 176.870 -0.037 0.000 1.141 91 L CA 0.195 55.014 54.840 -0.035 0.000 0.877 91 L CB -0.017 42.027 42.059 -0.026 0.000 1.009 91 L HN 0.106 nan 8.230 nan 0.000 0.447 92 K N 1.065 121.434 120.400 -0.051 0.000 3.393 92 K HA -0.144 4.178 4.320 0.003 0.000 0.272 92 K C -0.565 176.002 176.600 -0.054 0.000 1.004 92 K CA 0.808 57.066 56.287 -0.047 0.000 0.764 92 K CB -2.121 30.363 32.500 -0.028 0.000 1.373 92 K HN 0.345 nan 8.250 nan 0.000 0.458 93 I N 1.545 122.064 120.570 -0.086 0.000 2.378 93 I HA 0.169 4.340 4.170 0.003 0.000 0.291 93 I C 0.728 176.758 176.117 -0.145 0.000 0.992 93 I CA -0.755 60.489 61.300 -0.093 0.000 1.154 93 I CB 1.320 39.263 38.000 -0.095 0.000 1.315 93 I HN 0.021 nan 8.210 nan 0.000 0.448 94 D N 5.101 125.446 120.400 -0.092 0.000 2.354 94 D HA 0.258 4.899 4.640 0.003 0.000 0.247 94 D C -0.225 176.020 176.300 -0.091 0.000 1.138 94 D CA -0.002 53.953 54.000 -0.075 0.000 0.958 94 D CB 0.982 41.789 40.800 0.012 0.000 1.144 94 D HN 0.067 nan 8.370 nan 0.000 0.458 95 F N 0.028 119.987 119.950 0.015 0.000 2.444 95 F HA 0.247 4.776 4.527 0.003 0.000 0.331 95 F C 1.837 177.641 175.800 0.007 0.000 1.167 95 F CA -0.019 57.990 58.000 0.014 0.000 1.262 95 F CB 0.692 39.702 39.000 0.017 0.000 1.196 95 F HN 0.371 nan 8.300 nan 0.000 0.583 96 G N -0.079 108.859 108.800 0.230 0.000 2.408 96 G HA2 -0.053 3.909 3.960 0.003 0.000 0.215 96 G HA3 -0.053 3.909 3.960 0.003 0.000 0.215 96 G C -0.184 174.772 174.900 0.094 0.000 1.156 96 G CA 0.341 45.510 45.100 0.115 0.000 0.793 96 G HN 0.496 nan 8.290 nan 0.000 0.535 97 D N -0.372 120.085 120.400 0.095 0.000 2.492 97 D HA 0.495 5.137 4.640 0.003 0.000 0.248 97 D C 1.125 177.428 176.300 0.006 0.000 1.101 97 D CA -0.043 53.978 54.000 0.034 0.000 0.840 97 D CB 1.927 42.727 40.800 0.001 0.000 1.209 97 D HN 0.045 nan 8.370 nan 0.000 0.524 98 A N 2.602 125.429 122.820 0.012 0.000 1.940 98 A HA -0.259 4.063 4.320 0.003 0.000 0.221 98 A C 2.016 179.546 177.584 -0.089 0.000 1.190 98 A CA 2.390 54.422 52.037 -0.007 0.000 0.647 98 A CB -0.439 18.564 19.000 0.005 0.000 0.821 98 A HN 0.637 nan 8.150 nan 0.000 0.457 99 A N -0.933 121.832 122.820 -0.091 0.000 2.131 99 A HA -0.151 4.171 4.320 0.003 0.000 0.220 99 A C 2.028 179.485 177.584 -0.212 0.000 1.158 99 A CA 1.315 53.282 52.037 -0.117 0.000 0.665 99 A CB -0.453 18.500 19.000 -0.079 0.000 0.795 99 A HN 0.447 nan 8.150 nan 0.000 0.460 100 R N -0.282 120.014 120.500 -0.341 0.000 2.193 100 R HA -0.069 4.273 4.340 0.003 0.000 0.229 100 R C 2.282 178.115 176.300 -0.778 0.000 1.110 100 R CA 1.145 56.888 56.100 -0.595 0.000 0.988 100 R CB -1.074 28.699 30.300 -0.879 0.000 0.871 100 R HN 0.557 nan 8.270 nan 0.000 0.458 101 A N 1.403 123.843 122.820 -0.633 0.000 1.917 101 A HA -0.268 4.053 4.320 0.003 0.000 0.219 101 A C 1.981 179.468 177.584 -0.162 0.000 1.182 101 A CA 2.088 53.922 52.037 -0.340 0.000 0.633 101 A CB -0.612 18.319 19.000 -0.116 0.000 0.819 101 A HN 0.399 nan 8.150 nan 0.000 0.448 102 D N -0.760 119.560 120.400 -0.134 0.000 2.117 102 D HA -0.160 4.482 4.640 0.003 0.000 0.198 102 D C 1.340 177.600 176.300 -0.066 0.000 0.982 102 D CA 1.447 55.404 54.000 -0.070 0.000 0.828 102 D CB -0.113 40.650 40.800 -0.062 0.000 0.967 102 D HN 0.367 nan 8.370 nan 0.000 0.464 103 D N 0.002 120.333 120.400 -0.115 0.000 2.117 103 D HA -0.145 4.496 4.640 0.003 0.000 0.197 103 D C 2.075 178.344 176.300 -0.052 0.000 0.987 103 D CA 1.372 55.318 54.000 -0.090 0.000 0.829 103 D CB -0.518 40.212 40.800 -0.115 0.000 0.961 103 D HN 0.351 nan 8.370 nan 0.000 0.460 104 A N 1.038 123.824 122.820 -0.057 0.000 1.940 104 A HA -0.203 4.118 4.320 0.003 0.000 0.219 104 A C 2.194 179.890 177.584 0.185 0.000 1.176 104 A CA 1.294 53.385 52.037 0.090 0.000 0.631 104 A CB -0.398 18.726 19.000 0.207 0.000 0.814 104 A HN 0.145 nan 8.150 nan 0.000 0.446 105 R N -1.142 119.433 120.500 0.125 0.000 2.075 105 R HA -0.087 4.255 4.340 0.003 0.000 0.232 105 R C 2.403 178.783 176.300 0.133 0.000 1.126 105 R CA 1.246 57.440 56.100 0.156 0.000 0.963 105 R CB -0.286 30.059 30.300 0.075 0.000 0.858 105 R HN 0.479 nan 8.270 nan 0.000 0.435 106 Q N 0.763 120.596 119.800 0.055 0.000 2.124 106 Q HA -0.158 4.184 4.340 0.003 0.000 0.202 106 Q C 2.174 178.176 176.000 0.004 0.000 0.977 106 Q CA 1.055 56.872 55.803 0.023 0.000 0.850 106 Q CB -0.295 28.437 28.738 -0.011 0.000 0.901 106 Q HN 0.199 nan 8.270 nan 0.000 0.429 107 L N 0.049 121.250 121.223 -0.037 0.000 1.990 107 L HA -0.201 4.140 4.340 0.003 0.000 0.213 107 L C 2.028 178.774 176.870 -0.207 0.000 1.072 107 L CA 1.881 56.619 54.840 -0.170 0.000 0.755 107 L CB -0.867 41.013 42.059 -0.298 0.000 0.889 107 L HN 0.075 nan 8.230 nan 0.000 0.432 108 F N -1.422 118.534 119.950 0.011 0.000 2.234 108 F HA -0.141 4.388 4.527 0.003 0.000 0.299 108 F C 2.361 178.163 175.800 0.004 0.000 1.087 108 F CA 1.286 59.292 58.000 0.011 0.000 1.340 108 F CB -0.920 38.090 39.000 0.016 0.000 1.031 108 F HN -0.092 nan 8.300 nan 0.000 0.500 109 V N 0.122 120.129 119.914 0.156 0.000 2.427 109 V HA -0.247 3.874 4.120 0.003 0.000 0.248 109 V C 2.013 178.131 176.094 0.040 0.000 1.051 109 V CA 1.650 64.001 62.300 0.084 0.000 1.048 109 V CB -0.525 31.331 31.823 0.054 0.000 0.666 109 V HN 0.326 nan 8.190 nan 0.000 0.456 110 L N -0.444 120.784 121.223 0.009 0.000 2.513 110 L HA 0.260 4.602 4.340 0.003 0.000 0.222 110 L C 2.555 179.408 176.870 -0.029 0.000 1.096 110 L CA 0.727 55.556 54.840 -0.018 0.000 0.857 110 L CB -0.698 41.338 42.059 -0.040 0.000 1.026 110 L HN 0.227 nan 8.230 nan 0.000 0.469 111 A N 1.228 124.021 122.820 -0.045 0.000 1.997 111 A HA -0.231 4.091 4.320 0.003 0.000 0.221 111 A C 2.398 179.980 177.584 -0.003 0.000 1.172 111 A CA 2.023 54.027 52.037 -0.055 0.000 0.645 111 A CB -1.283 17.665 19.000 -0.087 0.000 0.813 111 A HN 0.450 nan 8.150 nan 0.000 0.454 112 G N -0.740 108.076 108.800 0.026 0.000 2.442 112 G HA2 -0.045 3.917 3.960 0.003 0.000 0.219 112 G HA3 -0.045 3.917 3.960 0.003 0.000 0.219 112 G C 1.701 176.641 174.900 0.066 0.000 1.141 112 G CA 1.470 46.597 45.100 0.045 0.000 0.763 112 G HN 0.885 nan 8.290 nan 0.000 0.554 113 A N 1.185 124.042 122.820 0.062 0.000 1.898 113 A HA 0.304 4.626 4.320 0.003 0.000 0.216 113 A C 2.852 180.557 177.584 0.202 0.000 1.181 113 A CA 2.114 54.233 52.037 0.136 0.000 0.620 113 A CB -0.848 18.203 19.000 0.086 0.000 0.819 113 A HN 0.838 nan 8.150 nan 0.000 0.442 114 A N 0.314 123.183 122.820 0.081 0.000 1.903 114 A HA -0.238 4.084 4.320 0.003 0.000 0.219 114 A C 1.832 179.496 177.584 0.134 0.000 1.191 114 A CA 1.964 54.032 52.037 0.052 0.000 0.638 114 A CB -0.548 18.421 19.000 -0.053 0.000 0.823 114 A HN 0.517 nan 8.150 nan 0.000 0.451 115 E N 0.327 120.586 120.200 0.098 0.000 2.160 115 E HA -0.166 4.186 4.350 0.003 0.000 0.195 115 E C 1.328 177.981 176.600 0.089 0.000 0.991 115 E CA 1.046 57.495 56.400 0.082 0.000 0.810 115 E CB -0.403 29.335 29.700 0.064 0.000 0.742 115 E HN 0.645 nan 8.360 nan 0.000 0.466 116 E N -0.155 120.142 120.200 0.162 0.000 2.502 116 E HA 0.094 4.446 4.350 0.003 0.000 0.194 116 E C 0.951 177.507 176.600 -0.073 0.000 1.062 116 E CA 0.585 57.104 56.400 0.197 0.000 0.867 116 E CB 0.123 30.096 29.700 0.454 0.000 0.888 116 E HN 0.380 nan 8.360 nan 0.000 0.510 117 G N 0.948 109.687 108.800 -0.101 0.000 2.140 117 G HA2 -0.240 3.722 3.960 0.003 0.000 0.211 117 G HA3 -0.240 3.722 3.960 0.003 0.000 0.211 117 G C -0.285 174.329 174.900 -0.476 0.000 1.013 117 G CA -0.307 44.606 45.100 -0.311 0.000 0.705 117 G HN 0.141 nan 8.290 nan 0.000 0.508 118 F N -0.812 119.291 119.950 0.255 0.000 2.540 118 F HA 0.840 5.369 4.527 0.003 0.000 0.317 118 F C 0.190 175.936 175.800 -0.090 0.000 1.104 118 F CA -1.270 56.810 58.000 0.134 0.000 0.913 118 F CB 2.262 41.292 39.000 0.051 0.000 1.170 118 F HN 0.067 nan 8.300 nan 0.000 0.450 119 M N 3.362 122.946 119.600 -0.026 0.000 2.263 119 M HA 0.506 4.987 4.480 0.003 0.000 0.295 119 M C -0.762 175.479 176.300 -0.099 0.000 1.028 119 M CA -0.306 54.808 55.300 -0.310 0.000 0.921 119 M CB 1.689 33.855 32.600 -0.723 0.000 1.601 119 M HN 0.627 nan 8.290 nan 0.000 0.440 120 T N 2.136 116.634 114.554 -0.093 0.000 2.902 120 T HA 0.733 5.085 4.350 0.003 0.000 0.283 120 T C 1.027 175.686 174.700 -0.068 0.000 1.009 120 T CA -0.378 61.692 62.100 -0.049 0.000 1.051 120 T CB 1.556 70.401 68.868 -0.038 0.000 0.999 120 T HN 0.778 nan 8.240 nan 0.000 0.474 121 A N 0.775 123.569 122.820 -0.044 0.000 2.076 121 A HA -0.093 4.228 4.320 0.003 0.000 0.220 121 A C 2.163 179.718 177.584 -0.048 0.000 1.160 121 A CA 1.723 53.733 52.037 -0.045 0.000 0.653 121 A CB -0.859 18.125 19.000 -0.027 0.000 0.801 121 A HN 1.024 nan 8.150 nan 0.000 0.455 122 E N -0.608 119.564 120.200 -0.047 0.000 2.051 122 E HA -0.135 4.216 4.350 0.003 0.000 0.189 122 E C 1.898 178.463 176.600 -0.058 0.000 0.979 122 E CA 1.079 57.452 56.400 -0.045 0.000 0.803 122 E CB -0.194 29.483 29.700 -0.038 0.000 0.761 122 E HN 0.445 nan 8.360 nan 0.000 0.451 123 L N 1.129 122.308 121.223 -0.073 0.000 2.056 123 L HA -0.033 4.308 4.340 0.003 0.000 0.207 123 L C 2.288 179.094 176.870 -0.107 0.000 1.078 123 L CA 2.174 56.958 54.840 -0.094 0.000 0.749 123 L CB -0.766 41.223 42.059 -0.116 0.000 0.901 123 L HN 0.184 nan 8.230 nan 0.000 0.433 124 A N -0.325 122.425 122.820 -0.115 0.000 1.883 124 A HA -0.122 4.200 4.320 0.003 0.000 0.217 124 A C 2.356 179.895 177.584 -0.075 0.000 1.186 124 A CA 1.765 53.733 52.037 -0.116 0.000 0.624 124 A CB -1.671 17.260 19.000 -0.114 0.000 0.822 124 A HN 0.543 nan 8.150 nan 0.000 0.444 125 G N -0.648 108.117 108.800 -0.058 0.000 2.421 125 G HA2 -0.128 3.833 3.960 0.003 0.000 0.216 125 G HA3 -0.128 3.833 3.960 0.003 0.000 0.216 125 G C 1.543 176.422 174.900 -0.034 0.000 1.171 125 G CA 1.222 46.298 45.100 -0.039 0.000 0.775 125 G HN 0.319 nan 8.290 nan 0.000 0.543 126 V N 1.244 121.131 119.914 -0.045 0.000 2.252 126 V HA -0.216 3.906 4.120 0.003 0.000 0.249 126 V C 2.822 178.899 176.094 -0.029 0.000 1.056 126 V CA 1.926 64.200 62.300 -0.044 0.000 1.022 126 V CB -0.385 31.403 31.823 -0.058 0.000 0.641 126 V HN 0.422 nan 8.190 nan 0.000 0.445 127 I N -0.766 119.780 120.570 -0.041 0.000 2.394 127 I HA -0.220 3.952 4.170 0.003 0.000 0.251 127 I C 2.539 178.683 176.117 0.045 0.000 1.136 127 I CA 1.484 62.771 61.300 -0.023 0.000 1.425 127 I CB -0.395 37.554 38.000 -0.084 0.000 1.079 127 I HN 0.251 nan 8.210 nan 0.000 0.425 128 K N 1.009 121.426 120.400 0.029 0.000 2.062 128 K HA -0.103 4.219 4.320 0.003 0.000 0.205 128 K C 2.338 178.994 176.600 0.094 0.000 1.051 128 K CA 1.084 57.419 56.287 0.080 0.000 0.941 128 K CB 0.071 32.590 32.500 0.031 0.000 0.719 128 K HN 0.205 nan 8.250 nan 0.000 0.440 129 R N 0.449 120.975 120.500 0.043 0.000 2.075 129 R HA -0.072 4.269 4.340 0.003 0.000 0.232 129 R C 2.419 178.749 176.300 0.050 0.000 1.126 129 R CA 1.114 57.228 56.100 0.025 0.000 0.963 129 R CB -0.304 29.990 30.300 -0.011 0.000 0.858 129 R HN 0.185 nan 8.270 nan 0.000 0.435 130 L N -0.441 120.828 121.223 0.077 0.000 1.994 130 L HA -0.224 4.118 4.340 0.003 0.000 0.208 130 L C 2.484 179.477 176.870 0.205 0.000 1.071 130 L CA 1.375 56.297 54.840 0.137 0.000 0.745 130 L CB -0.588 41.556 42.059 0.142 0.000 0.892 130 L HN 0.467 nan 8.230 nan 0.000 0.431 131 W N 1.575 122.874 121.300 -0.002 0.000 2.350 131 W HA -0.229 4.433 4.660 0.003 0.000 0.289 131 W C 1.930 178.434 176.519 -0.025 0.000 1.215 131 W CA 1.282 58.610 57.345 -0.029 0.000 1.236 131 W CB 0.098 29.518 29.460 -0.067 0.000 1.130 131 W HN 0.125 nan 8.180 nan 0.000 0.541 132 K N 0.114 120.465 120.400 -0.083 0.000 2.459 132 K HA -0.062 4.260 4.320 0.003 0.000 0.193 132 K C -0.018 176.514 176.600 -0.114 0.000 1.030 132 K CA 0.141 56.323 56.287 -0.176 0.000 1.026 132 K CB -0.202 32.255 32.500 -0.071 0.000 0.809 132 K HN -0.006 nan 8.250 nan 0.000 0.504 133 D N 0.153 120.530 120.400 -0.038 0.000 2.389 133 D HA -0.037 4.605 4.640 0.003 0.000 0.247 133 D C 1.145 177.441 176.300 -0.007 0.000 1.128 133 D CA -0.075 53.938 54.000 0.022 0.000 0.884 133 D CB 1.116 41.998 40.800 0.136 0.000 1.194 133 D HN 0.030 nan 8.370 nan 0.000 0.441 134 S N 2.108 117.808 115.700 0.000 0.000 2.399 134 S HA -0.129 4.343 4.470 0.003 0.000 0.231 134 S C 2.070 176.675 174.600 0.008 0.000 1.022 134 S CA 0.840 59.033 58.200 -0.012 0.000 0.983 134 S CB -0.555 62.643 63.200 -0.004 0.000 0.803 134 S HN 0.594 nan 8.310 nan 0.000 0.480 135 G N 1.026 109.850 108.800 0.040 0.000 2.408 135 G HA2 -0.043 3.918 3.960 0.003 0.000 0.217 135 G HA3 -0.043 3.918 3.960 0.003 0.000 0.217 135 G C 1.414 176.316 174.900 0.002 0.000 1.150 135 G CA 0.807 45.916 45.100 0.016 0.000 0.776 135 G HN 0.478 nan 8.290 nan 0.000 0.542 136 V N 0.319 120.260 119.914 0.046 0.000 2.358 136 V HA -0.153 3.969 4.120 0.003 0.000 0.246 136 V C 2.976 179.116 176.094 0.077 0.000 1.047 136 V CA 1.637 63.981 62.300 0.074 0.000 1.035 136 V CB -0.249 31.663 31.823 0.148 0.000 0.658 136 V HN 0.266 nan 8.190 nan 0.000 0.452 137 Q N -0.102 119.691 119.800 -0.013 0.000 2.084 137 Q HA -0.123 4.218 4.340 0.003 0.000 0.202 137 Q C 2.453 178.515 176.000 0.104 0.000 0.978 137 Q CA 1.890 57.684 55.803 -0.015 0.000 0.844 137 Q CB -0.684 27.975 28.738 -0.133 0.000 0.898 137 Q HN 0.639 nan 8.270 nan 0.000 0.426 138 A N 0.184 123.037 122.820 0.054 0.000 1.933 138 A HA -0.206 4.116 4.320 0.003 0.000 0.218 138 A C 2.505 180.135 177.584 0.078 0.000 1.175 138 A CA 1.581 53.647 52.037 0.049 0.000 0.628 138 A CB -1.142 17.870 19.000 0.020 0.000 0.814 138 A HN 0.508 nan 8.150 nan 0.000 0.444 139 C N -1.635 117.727 119.300 0.102 0.000 2.440 139 C HA -0.054 4.408 4.460 0.003 0.000 0.278 139 C C 2.411 177.569 174.990 0.279 0.000 1.295 139 C CA 1.012 60.118 59.018 0.148 0.000 1.738 139 C CB -1.574 26.219 27.740 0.088 0.000 1.987 139 C HN 0.668 nan 8.230 nan 0.000 0.492 140 F N 2.599 122.645 119.950 0.160 0.000 2.161 140 F HA -0.069 4.460 4.527 0.003 0.000 0.300 140 F C 1.874 177.746 175.800 0.120 0.000 1.089 140 F CA 1.897 60.018 58.000 0.202 0.000 1.282 140 F CB -0.679 38.417 39.000 0.161 0.000 1.010 140 F HN 0.251 nan 8.300 nan 0.000 0.485 141 N N 0.796 119.420 118.700 -0.127 0.000 2.501 141 N HA 0.003 4.745 4.740 0.003 0.000 0.195 141 N C 0.527 175.936 175.510 -0.168 0.000 1.213 141 N CA 0.453 53.357 53.050 -0.243 0.000 0.864 141 N CB -0.195 38.243 38.487 -0.080 0.000 0.999 141 N HN 0.464 nan 8.380 nan 0.000 0.454 142 R N -0.454 119.987 120.500 -0.099 0.000 2.629 142 R HA 0.122 4.463 4.340 0.003 0.000 0.408 142 R C 1.339 177.569 176.300 -0.118 0.000 1.057 142 R CA 0.007 56.078 56.100 -0.047 0.000 1.119 142 R CB 0.334 30.671 30.300 0.061 0.000 1.403 142 R HN 0.098 nan 8.270 nan 0.000 0.576 143 S N 1.291 116.787 115.700 -0.339 0.000 2.440 143 S HA -0.241 4.231 4.470 0.003 0.000 0.238 143 S C 1.907 176.103 174.600 -0.672 0.000 1.010 143 S CA 1.040 58.774 58.200 -0.776 0.000 0.972 143 S CB -0.192 62.635 63.200 -0.621 0.000 0.774 143 S HN 0.479 nan 8.310 nan 0.000 0.501 144 R N 1.248 121.533 120.500 -0.359 0.000 2.237 144 R HA 0.103 4.445 4.340 0.003 0.000 0.219 144 R C 1.528 177.724 176.300 -0.174 0.000 1.080 144 R CA 1.341 57.293 56.100 -0.247 0.000 0.995 144 R CB -0.582 29.604 30.300 -0.190 0.000 0.875 144 R HN 0.491 nan 8.270 nan 0.000 0.462 145 E N 0.122 120.240 120.200 -0.136 0.000 2.511 145 E HA -0.019 4.333 4.350 0.003 0.000 0.196 145 E C -0.441 176.259 176.600 0.165 0.000 1.066 145 E CA 0.494 56.914 56.400 0.034 0.000 0.871 145 E CB 0.097 29.867 29.700 0.116 0.000 0.863 145 E HN 0.542 nan 8.360 nan 0.000 0.520 146 Y N -2.709 117.586 120.300 -0.009 0.000 3.133 146 Y HA 0.431 4.982 4.550 0.003 0.000 0.279 146 Y C -1.080 174.827 175.900 0.013 0.000 1.930 146 Y CA -1.397 56.707 58.100 0.008 0.000 1.059 146 Y CB 0.656 39.128 38.460 0.020 0.000 1.966 146 Y HN -0.402 nan 8.280 nan 0.000 0.435 147 Q N 1.590 121.515 119.800 0.207 0.000 2.327 147 Q HA 0.569 4.911 4.340 0.003 0.000 0.270 147 Q C -1.929 174.158 176.000 0.145 0.000 1.022 147 Q CA -0.480 55.377 55.803 0.090 0.000 0.773 147 Q CB 2.572 31.373 28.738 0.106 0.000 1.251 147 Q HN 0.720 nan 8.270 nan 0.000 0.457 148 L N 2.635 123.871 121.223 0.021 0.000 2.431 148 L HA 0.472 4.814 4.340 0.003 0.000 0.266 148 L C -0.866 176.046 176.870 0.071 0.000 0.978 148 L CA -0.438 54.455 54.840 0.089 0.000 0.822 148 L CB 1.926 44.021 42.059 0.060 0.000 1.310 148 L HN 0.368 nan 8.230 nan 0.000 0.409 149 N N 2.564 121.328 118.700 0.107 0.000 2.458 149 N HA 0.011 4.753 4.740 0.003 0.000 0.258 149 N C 0.423 175.989 175.510 0.092 0.000 1.219 149 N CA 0.062 53.169 53.050 0.095 0.000 0.902 149 N CB 0.685 39.242 38.487 0.116 0.000 1.076 149 N HN 0.602 nan 8.380 nan 0.000 0.455 150 D N 0.555 120.991 120.400 0.060 0.000 2.149 150 D HA -0.107 4.535 4.640 0.003 0.000 0.198 150 D C 0.569 176.900 176.300 0.052 0.000 0.990 150 D CA 1.402 55.432 54.000 0.049 0.000 0.839 150 D CB 0.073 40.883 40.800 0.017 0.000 0.948 150 D HN 0.390 nan 8.370 nan 0.000 0.460 151 S N 0.344 116.060 115.700 0.027 0.000 2.671 151 S HA 0.213 4.685 4.470 0.003 0.000 0.220 151 S C 1.813 176.448 174.600 0.058 0.000 0.951 151 S CA 0.188 58.369 58.200 -0.031 0.000 0.932 151 S CB 0.478 63.578 63.200 -0.167 0.000 0.777 151 S HN 0.284 nan 8.310 nan 0.000 0.508 152 A N 2.225 125.108 122.820 0.106 0.000 1.865 152 A HA -0.039 4.282 4.320 0.003 0.000 0.217 152 A C 2.375 179.871 177.584 -0.147 0.000 1.191 152 A CA 1.788 53.850 52.037 0.042 0.000 0.623 152 A CB -1.142 17.922 19.000 0.108 0.000 0.826 152 A HN 0.571 nan 8.150 nan 0.000 0.444 153 A N -1.818 120.972 122.820 -0.051 0.000 1.930 153 A HA -0.054 4.268 4.320 0.003 0.000 0.217 153 A C 2.101 179.638 177.584 -0.079 0.000 1.175 153 A CA 1.607 53.581 52.037 -0.105 0.000 0.627 153 A CB -0.832 18.273 19.000 0.175 0.000 0.815 153 A HN 0.757 nan 8.150 nan 0.000 0.443 154 Y N -0.572 119.637 120.300 -0.153 0.000 2.081 154 Y HA -0.333 4.218 4.550 0.003 0.000 0.280 154 Y C 2.170 177.934 175.900 -0.227 0.000 1.163 154 Y CA 2.371 60.337 58.100 -0.223 0.000 1.135 154 Y CB -0.510 37.714 38.460 -0.394 0.000 0.970 154 Y HN 0.375 nan 8.280 nan 0.000 0.498 155 Y N -0.450 119.809 120.300 -0.067 0.000 2.206 155 Y HA -0.123 4.429 4.550 0.003 0.000 0.292 155 Y C 2.460 178.160 175.900 -0.333 0.000 1.123 155 Y CA 1.299 59.293 58.100 -0.177 0.000 1.142 155 Y CB -0.936 37.503 38.460 -0.035 0.000 1.006 155 Y HN 0.095 nan 8.280 nan 0.000 0.518 156 L N -0.072 120.948 121.223 -0.337 0.000 2.131 156 L HA -0.252 4.090 4.340 0.003 0.000 0.210 156 L C 1.849 178.374 176.870 -0.576 0.000 1.092 156 L CA 1.190 55.572 54.840 -0.763 0.000 0.759 156 L CB -0.455 40.590 42.059 -1.691 0.000 0.903 156 L HN 0.249 nan 8.230 nan 0.000 0.435 157 N N -0.454 118.071 118.700 -0.293 0.000 2.396 157 N HA -0.120 4.622 4.740 0.003 0.000 0.180 157 N C 0.621 176.075 175.510 -0.094 0.000 1.028 157 N CA 0.979 54.020 53.050 -0.014 0.000 0.893 157 N CB -0.048 38.458 38.487 0.031 0.000 0.967 157 N HN 0.225 nan 8.380 nan 0.000 0.440 158 D N -0.094 120.188 120.400 -0.197 0.000 2.525 158 D HA 0.122 4.763 4.640 0.003 0.000 0.229 158 D C 1.376 177.583 176.300 -0.155 0.000 1.202 158 D CA -0.233 53.653 54.000 -0.190 0.000 0.828 158 D CB 0.119 40.736 40.800 -0.304 0.000 1.008 158 D HN -0.008 nan 8.370 nan 0.000 0.493 159 L N 0.382 121.522 121.223 -0.138 0.000 2.079 159 L HA -0.190 4.152 4.340 0.003 0.000 0.210 159 L C 1.335 178.128 176.870 -0.128 0.000 1.081 159 L CA 1.823 56.578 54.840 -0.140 0.000 0.752 159 L CB -0.103 41.883 42.059 -0.122 0.000 0.896 159 L HN -0.008 nan 8.230 nan 0.000 0.433 160 D N -1.499 118.847 120.400 -0.091 0.000 2.117 160 D HA -0.212 4.430 4.640 0.003 0.000 0.197 160 D C 2.295 178.545 176.300 -0.084 0.000 0.987 160 D CA 1.285 55.242 54.000 -0.072 0.000 0.829 160 D CB -0.082 40.692 40.800 -0.044 0.000 0.961 160 D HN 0.226 nan 8.370 nan 0.000 0.460 161 R N 0.742 121.184 120.500 -0.097 0.000 2.062 161 R HA -0.056 4.285 4.340 0.003 0.000 0.231 161 R C 2.381 178.545 176.300 -0.228 0.000 1.136 161 R CA 1.237 57.284 56.100 -0.088 0.000 0.948 161 R CB -0.346 29.922 30.300 -0.054 0.000 0.845 161 R HN 0.342 nan 8.270 nan 0.000 0.430 162 I N -1.803 118.523 120.570 -0.406 0.000 2.916 162 I HA 0.041 4.213 4.170 0.003 0.000 0.267 162 I C 1.676 177.447 176.117 -0.576 0.000 1.263 162 I CA 1.469 62.199 61.300 -0.950 0.000 1.471 162 I CB -0.124 37.501 38.000 -0.625 0.000 1.089 162 I HN 0.097 nan 8.210 nan 0.000 0.468 163 A N 0.157 122.818 122.820 -0.264 0.000 2.267 163 A HA 0.192 4.514 4.320 0.003 0.000 0.213 163 A C 1.148 178.707 177.584 -0.042 0.000 1.192 163 A CA -0.220 51.728 52.037 -0.148 0.000 0.851 163 A CB -0.273 18.632 19.000 -0.158 0.000 0.881 163 A HN 0.553 nan 8.150 nan 0.000 0.494 164 Q N 1.136 120.925 119.800 -0.019 0.000 2.414 164 Q HA 0.124 4.465 4.340 0.003 0.000 0.288 164 Q C -2.218 173.849 176.000 0.113 0.000 1.086 164 Q CA -1.008 54.826 55.803 0.052 0.000 0.943 164 Q CB 0.238 29.028 28.738 0.086 0.000 1.282 164 Q HN 0.309 nan 8.270 nan 0.000 0.438 165 P HA 0.025 nan 4.420 nan 0.000 0.287 165 P C -0.908 176.457 177.300 0.108 0.000 1.281 165 P CA -0.004 63.155 63.100 0.099 0.000 0.781 165 P CB 0.723 32.463 31.700 0.066 0.000 0.903 166 N N 0.128 118.901 118.700 0.122 0.000 2.921 166 N HA -0.197 4.545 4.740 0.003 0.000 0.248 166 N C -0.469 175.103 175.510 0.104 0.000 1.118 166 N CA 0.390 53.493 53.050 0.089 0.000 0.740 166 N CB -2.218 36.304 38.487 0.059 0.000 1.091 166 N HN 0.610 nan 8.380 nan 0.000 0.553 167 Y N 1.687 122.003 120.300 0.027 0.000 2.377 167 Y HA 0.539 5.091 4.550 0.003 0.000 0.330 167 Y C 0.197 176.082 175.900 -0.025 0.000 1.108 167 Y CA -0.061 58.047 58.100 0.014 0.000 1.308 167 Y CB 0.545 39.034 38.460 0.048 0.000 1.216 167 Y HN 0.132 nan 8.280 nan 0.000 0.518 168 I N 8.999 129.161 120.570 -0.679 0.000 2.447 168 I HA 0.332 4.504 4.170 0.003 0.000 0.287 168 I C -2.341 173.253 176.117 -0.872 0.000 1.023 168 I CA -2.362 58.543 61.300 -0.658 0.000 1.083 168 I CB 1.812 39.641 38.000 -0.284 0.000 1.245 168 I HN 0.562 nan 8.210 nan 0.000 0.434 169 P HA -0.006 nan 4.420 nan 0.000 0.265 169 P C 0.017 177.204 177.300 -0.187 0.000 1.187 169 P CA 0.072 62.907 63.100 -0.443 0.000 0.766 169 P CB 0.368 31.932 31.700 -0.228 0.000 0.820 170 T N -0.329 114.209 114.554 -0.027 0.000 2.770 170 T HA 0.096 4.447 4.350 0.003 0.000 0.281 170 T C 1.251 175.917 174.700 -0.057 0.000 0.981 170 T CA -0.460 61.633 62.100 -0.012 0.000 0.955 170 T CB 0.422 69.325 68.868 0.059 0.000 1.060 170 T HN 0.254 nan 8.240 nan 0.000 0.531 171 Q N -0.197 119.577 119.800 -0.044 0.000 2.124 171 Q HA -0.147 4.194 4.340 0.003 0.000 0.202 171 Q C 2.213 178.140 176.000 -0.122 0.000 0.977 171 Q CA 1.715 57.474 55.803 -0.073 0.000 0.850 171 Q CB -0.562 28.167 28.738 -0.016 0.000 0.901 171 Q HN 0.830 nan 8.270 nan 0.000 0.429 172 Q N 1.060 120.823 119.800 -0.062 0.000 2.123 172 Q HA -0.117 4.224 4.340 0.003 0.000 0.199 172 Q C 1.257 177.184 176.000 -0.122 0.000 0.966 172 Q CA 1.380 57.129 55.803 -0.090 0.000 0.845 172 Q CB -0.037 28.702 28.738 0.002 0.000 0.907 172 Q HN 0.230 nan 8.270 nan 0.000 0.439 173 D N -0.764 119.656 120.400 0.033 0.000 2.123 173 D HA -0.139 4.503 4.640 0.003 0.000 0.196 173 D C 1.835 178.124 176.300 -0.017 0.000 0.992 173 D CA 1.383 55.486 54.000 0.171 0.000 0.833 173 D CB -0.152 40.830 40.800 0.303 0.000 0.954 173 D HN 0.173 nan 8.370 nan 0.000 0.455 174 V N 1.002 120.760 119.914 -0.259 0.000 2.261 174 V HA -0.223 3.899 4.120 0.003 0.000 0.246 174 V C 2.671 178.458 176.094 -0.512 0.000 1.047 174 V CA 1.182 63.108 62.300 -0.622 0.000 1.015 174 V CB -0.549 30.646 31.823 -1.047 0.000 0.642 174 V HN 0.186 nan 8.190 nan 0.000 0.446 175 L N -0.449 120.540 121.223 -0.390 0.000 2.127 175 L HA -0.158 4.183 4.340 0.003 0.000 0.211 175 L C 2.633 179.350 176.870 -0.256 0.000 1.089 175 L CA 1.302 55.968 54.840 -0.290 0.000 0.757 175 L CB -0.512 41.404 42.059 -0.238 0.000 0.899 175 L HN 0.234 nan 8.230 nan 0.000 0.434 176 R N -0.143 120.178 120.500 -0.298 0.000 2.275 176 R HA 0.036 4.378 4.340 0.003 0.000 0.199 176 R C 0.839 177.102 176.300 -0.062 0.000 0.989 176 R CA 0.459 56.356 56.100 -0.338 0.000 1.016 176 R CB -0.905 28.907 30.300 -0.813 0.000 0.918 176 R HN 0.423 nan 8.270 nan 0.000 0.473 177 T N 0.138 114.710 114.554 0.029 0.000 2.926 177 T HA 0.241 4.593 4.350 0.003 0.000 0.307 177 T C 0.245 174.995 174.700 0.084 0.000 1.059 177 T CA -0.657 61.524 62.100 0.135 0.000 1.122 177 T CB 1.277 70.226 68.868 0.135 0.000 0.972 177 T HN -0.077 nan 8.240 nan 0.000 0.545 178 R N 1.624 122.190 120.500 0.111 0.000 2.343 178 R HA 0.620 4.961 4.340 0.003 0.000 0.320 178 R C -1.842 174.503 176.300 0.076 0.000 0.956 178 R CA -1.015 55.133 56.100 0.079 0.000 0.836 178 R CB 0.657 31.007 30.300 0.084 0.000 1.151 178 R HN 0.600 nan 8.270 nan 0.000 0.450 179 V N 5.322 125.277 119.914 0.068 0.000 2.567 179 V HA 0.320 4.441 4.120 0.003 0.000 0.298 179 V C -0.453 175.673 176.094 0.053 0.000 1.047 179 V CA -1.028 61.307 62.300 0.059 0.000 0.880 179 V CB 1.877 33.740 31.823 0.067 0.000 1.009 179 V HN 0.745 nan 8.190 nan 0.000 0.429 180 K N 2.764 123.193 120.400 0.050 0.000 2.447 180 K HA 0.199 4.520 4.320 0.003 0.000 0.281 180 K C -0.086 176.546 176.600 0.053 0.000 1.031 180 K CA 0.112 56.430 56.287 0.053 0.000 1.019 180 K CB 0.495 33.026 32.500 0.052 0.000 0.918 180 K HN 0.741 nan 8.250 nan 0.000 0.476 181 T N 3.618 118.208 114.554 0.060 0.000 2.780 181 T HA 0.192 4.544 4.350 0.003 0.000 0.294 181 T C -0.377 174.371 174.700 0.080 0.000 0.949 181 T CA -0.509 61.630 62.100 0.064 0.000 1.074 181 T CB 1.000 69.906 68.868 0.064 0.000 0.910 181 T HN 0.675 nan 8.240 nan 0.000 0.501 182 T N 0.141 114.740 114.554 0.075 0.000 2.886 182 T HA 0.794 5.146 4.350 0.003 0.000 0.292 182 T C 0.322 175.074 174.700 0.087 0.000 1.012 182 T CA -0.263 61.888 62.100 0.085 0.000 0.982 182 T CB 1.740 70.648 68.868 0.066 0.000 1.018 182 T HN 1.099 nan 8.240 nan 0.000 0.451 183 G N 1.907 110.773 108.800 0.111 0.000 2.587 183 G HA2 -0.007 3.955 3.960 0.003 0.000 0.212 183 G HA3 -0.007 3.955 3.960 0.003 0.000 0.212 183 G C -1.022 173.955 174.900 0.128 0.000 1.327 183 G CA -0.497 44.669 45.100 0.110 0.000 0.898 183 G HN 1.058 nan 8.290 nan 0.000 0.551 184 I N 0.256 120.899 120.570 0.121 0.000 2.418 184 I HA 0.516 4.688 4.170 0.003 0.000 0.287 184 I C 0.013 176.195 176.117 0.109 0.000 1.008 184 I CA -1.029 60.359 61.300 0.147 0.000 1.104 184 I CB 1.915 40.033 38.000 0.196 0.000 1.264 184 I HN 0.383 nan 8.210 nan 0.000 0.438 185 V N 5.637 125.599 119.914 0.080 0.000 2.417 185 V HA 0.346 4.468 4.120 0.003 0.000 0.291 185 V C -0.131 175.913 176.094 -0.082 0.000 1.024 185 V CA -0.585 61.721 62.300 0.010 0.000 0.861 185 V CB 1.778 33.603 31.823 0.004 0.000 0.985 185 V HN 0.739 nan 8.190 nan 0.000 0.436 186 E N 2.944 123.036 120.200 -0.180 0.000 2.158 186 E HA 0.623 4.975 4.350 0.003 0.000 0.271 186 E C -1.070 175.321 176.600 -0.348 0.000 0.911 186 E CA -0.365 55.753 56.400 -0.469 0.000 0.767 186 E CB 1.616 31.049 29.700 -0.446 0.000 1.120 186 E HN 0.717 nan 8.360 nan 0.000 0.405 187 T N 3.576 117.956 114.554 -0.290 0.000 2.876 187 T HA 0.400 4.752 4.350 0.003 0.000 0.289 187 T C -1.057 173.740 174.700 0.161 0.000 1.014 187 T CA -0.638 61.416 62.100 -0.077 0.000 0.986 187 T CB 1.058 69.938 68.868 0.020 0.000 1.021 187 T HN 0.446 nan 8.240 nan 0.000 0.458 188 H N 1.219 120.334 119.070 0.075 0.000 2.679 188 H HA 0.733 5.291 4.556 0.003 0.000 0.367 188 H C -0.989 174.513 175.328 0.289 0.000 1.162 188 H CA -1.134 54.990 56.048 0.126 0.000 1.181 188 H CB 1.952 31.845 29.762 0.219 0.000 1.693 188 H HN 0.667 nan 8.280 nan 0.000 0.538 189 F N -1.611 118.528 119.950 0.315 0.000 2.769 189 F HA 0.384 4.912 4.527 0.002 0.000 0.313 189 F C -1.653 174.337 175.800 0.316 0.000 1.146 189 F CA -0.928 57.203 58.000 0.219 0.000 0.934 189 F CB 1.046 40.092 39.000 0.078 0.000 1.283 189 F HN 0.268 nan 8.300 nan 0.000 0.443 190 T N 3.043 117.856 114.554 0.431 0.000 2.794 190 T HA 0.671 5.023 4.350 0.003 0.000 0.280 190 T C -1.904 173.083 174.700 0.478 0.000 0.987 190 T CA -0.261 62.059 62.100 0.365 0.000 0.993 190 T CB 1.193 70.193 68.868 0.219 0.000 0.939 190 T HN 0.651 nan 8.240 nan 0.000 0.449 191 F N 3.116 123.251 119.950 0.309 0.000 2.630 191 F HA 0.404 4.932 4.527 0.002 0.000 0.325 191 F C -0.199 175.754 175.800 0.256 0.000 1.184 191 F CA -1.717 56.416 58.000 0.220 0.000 1.011 191 F CB 0.992 40.020 39.000 0.047 0.000 1.268 191 F HN 0.645 nan 8.300 nan 0.000 0.480 192 K N 5.498 125.852 120.400 -0.077 0.000 3.150 192 K HA -0.216 4.106 4.320 0.003 0.000 0.267 192 K C -0.159 176.385 176.600 -0.093 0.000 1.028 192 K CA 1.126 57.273 56.287 -0.232 0.000 0.753 192 K CB -1.024 31.129 32.500 -0.578 0.000 1.288 192 K HN 0.865 nan 8.250 nan 0.000 0.473 193 D N -1.717 118.684 120.400 0.003 0.000 3.077 193 D HA -0.231 4.410 4.640 0.003 0.000 0.217 193 D C -0.067 176.216 176.300 -0.027 0.000 1.162 193 D CA 1.565 55.563 54.000 -0.003 0.000 0.943 193 D CB -0.725 40.059 40.800 -0.027 0.000 1.122 193 D HN 0.426 nan 8.370 nan 0.000 0.413 194 L N 0.402 121.607 121.223 -0.030 0.000 2.325 194 L HA 0.340 4.682 4.340 0.003 0.000 0.278 194 L C 0.797 177.609 176.870 -0.096 0.000 1.023 194 L CA -0.707 54.040 54.840 -0.154 0.000 0.811 194 L CB 1.979 43.821 42.059 -0.361 0.000 1.249 194 L HN 0.049 nan 8.230 nan 0.000 0.431 195 H N 3.025 121.924 119.070 -0.285 0.000 2.594 195 H HA 0.329 4.886 4.556 0.003 0.000 0.304 195 H C -1.343 173.723 175.328 -0.437 0.000 1.068 195 H CA -0.683 55.218 56.048 -0.245 0.000 1.308 195 H CB 0.724 30.367 29.762 -0.200 0.000 1.409 195 H HN 0.343 nan 8.280 nan 0.000 0.460 196 F N 3.989 123.604 119.950 -0.557 0.000 2.385 196 F HA 0.307 4.835 4.527 0.002 0.000 0.336 196 F C 0.312 175.616 175.800 -0.828 0.000 1.100 196 F CA -0.493 57.031 58.000 -0.794 0.000 1.116 196 F CB 1.317 39.489 39.000 -1.380 0.000 1.166 196 F HN 0.413 nan 8.300 nan 0.000 0.511 197 K N 4.635 124.816 120.400 -0.366 0.000 2.575 197 K HA 0.321 4.643 4.320 0.003 0.000 0.236 197 K C -0.898 175.718 176.600 0.026 0.000 0.976 197 K CA -0.448 55.724 56.287 -0.192 0.000 0.985 197 K CB 1.812 34.236 32.500 -0.127 0.000 1.198 197 K HN 0.635 nan 8.250 nan 0.000 0.464 198 M N 3.601 123.178 119.600 -0.038 0.000 2.144 198 M HA 0.385 4.867 4.480 0.003 0.000 0.356 198 M C -1.405 174.760 176.300 -0.225 0.000 1.217 198 M CA -0.368 54.955 55.300 0.040 0.000 1.087 198 M CB 0.429 33.123 32.600 0.158 0.000 1.609 198 M HN 0.321 nan 8.290 nan 0.000 0.467 199 F N 2.822 122.820 119.950 0.079 0.000 2.469 199 F HA 0.474 5.003 4.527 0.003 0.000 0.332 199 F C -0.269 175.535 175.800 0.007 0.000 1.103 199 F CA -0.581 57.453 58.000 0.055 0.000 0.979 199 F CB 1.468 40.508 39.000 0.067 0.000 1.137 199 F HN 0.475 nan 8.300 nan 0.000 0.463 200 D N 2.021 122.491 120.400 0.117 0.000 2.780 200 D HA 0.644 5.286 4.640 0.003 0.000 0.242 200 D C -1.335 174.992 176.300 0.044 0.000 1.135 200 D CA -0.356 53.665 54.000 0.035 0.000 0.859 200 D CB 2.059 42.864 40.800 0.008 0.000 1.530 200 D HN 0.368 nan 8.370 nan 0.000 0.493 201 V N 0.012 119.917 119.914 -0.015 0.000 3.156 201 V HA 0.996 5.118 4.120 0.003 0.000 0.311 201 V C 0.394 176.542 176.094 0.090 0.000 1.208 201 V CA -0.843 61.479 62.300 0.037 0.000 1.063 201 V CB 1.287 33.083 31.823 -0.046 0.000 1.098 201 V HN 0.581 nan 8.190 nan 0.000 0.452 202 G N -0.440 108.487 108.800 0.212 0.000 2.395 202 G HA2 0.514 4.476 3.960 0.003 0.000 0.283 202 G HA3 0.514 4.476 3.960 0.003 0.000 0.283 202 G C 0.647 175.785 174.900 0.397 0.000 1.178 202 G CA -0.048 45.190 45.100 0.230 0.000 0.837 202 G HN 1.533 nan 8.290 nan 0.000 0.518 203 G N 0.552 109.533 108.800 0.302 0.000 2.986 203 G HA2 0.158 4.119 3.960 0.003 0.000 0.213 203 G HA3 0.158 4.119 3.960 0.003 0.000 0.213 203 G C 0.695 175.726 174.900 0.219 0.000 1.156 203 G CA -0.133 45.197 45.100 0.382 0.000 0.763 203 G HN 0.544 nan 8.290 nan 0.000 0.547 204 Q N 0.083 119.971 119.800 0.146 0.000 2.392 204 Q HA 0.341 4.682 4.340 0.003 0.000 0.262 204 Q C 1.540 177.556 176.000 0.028 0.000 1.003 204 Q CA 0.015 55.865 55.803 0.080 0.000 0.888 204 Q CB 0.838 29.616 28.738 0.068 0.000 1.260 204 Q HN 0.195 nan 8.270 nan 0.000 0.435 205 R N 0.438 120.937 120.500 -0.002 0.000 2.113 205 R HA -0.239 4.103 4.340 0.003 0.000 0.244 205 R C 2.000 178.257 176.300 -0.070 0.000 1.142 205 R CA 1.895 57.962 56.100 -0.054 0.000 0.953 205 R CB -0.520 29.763 30.300 -0.029 0.000 0.860 205 R HN 0.828 nan 8.270 nan 0.000 0.438 206 S N 0.363 116.047 115.700 -0.026 0.000 2.469 206 S HA -0.081 4.391 4.470 0.003 0.000 0.238 206 S C 1.516 176.109 174.600 -0.011 0.000 0.998 206 S CA 0.901 59.090 58.200 -0.018 0.000 0.957 206 S CB 0.063 63.267 63.200 0.007 0.000 0.764 206 S HN 0.236 nan 8.310 nan 0.000 0.514 207 E N 1.333 121.532 120.200 -0.001 0.000 2.364 207 E HA 0.164 4.515 4.350 0.003 0.000 0.196 207 E C 2.065 178.649 176.600 -0.027 0.000 0.990 207 E CA 0.107 56.539 56.400 0.055 0.000 0.886 207 E CB -0.171 29.620 29.700 0.151 0.000 0.866 207 E HN 0.604 nan 8.360 nan 0.000 0.493 208 R N 1.406 121.738 120.500 -0.279 0.000 2.200 208 R HA -0.137 4.205 4.340 0.003 0.000 0.234 208 R C 2.283 178.283 176.300 -0.500 0.000 1.127 208 R CA 1.411 57.016 56.100 -0.824 0.000 0.989 208 R CB -0.317 29.409 30.300 -0.957 0.000 0.869 208 R HN 0.146 nan 8.270 nan 0.000 0.459 209 K N 1.199 121.463 120.400 -0.226 0.000 2.280 209 K HA -0.148 4.174 4.320 0.003 0.000 0.202 209 K C 1.090 177.629 176.600 -0.101 0.000 1.047 209 K CA 1.444 57.642 56.287 -0.147 0.000 0.942 209 K CB 0.040 32.494 32.500 -0.077 0.000 0.739 209 K HN 0.101 nan 8.250 nan 0.000 0.457 210 K N -0.594 119.823 120.400 0.028 0.000 2.393 210 K HA 0.021 4.343 4.320 0.003 0.000 0.193 210 K C 1.128 177.847 176.600 0.198 0.000 1.026 210 K CA 0.102 56.488 56.287 0.165 0.000 1.064 210 K CB 0.065 32.732 32.500 0.278 0.000 0.833 210 K HN 0.146 nan 8.250 nan 0.000 0.521 211 W N 1.769 122.988 121.300 -0.135 0.000 2.338 211 W HA -0.143 4.519 4.660 0.004 0.000 0.304 211 W C 1.641 177.823 176.519 -0.563 0.000 1.212 211 W CA 0.510 57.763 57.345 -0.153 0.000 1.264 211 W CB -0.777 28.673 29.460 -0.017 0.000 1.142 211 W HN 0.094 nan 8.180 nan 0.000 0.512 212 I N -2.019 118.141 120.570 -0.683 0.000 2.800 212 I HA -0.244 3.928 4.170 0.003 0.000 0.266 212 I C 1.911 177.666 176.117 -0.603 0.000 1.249 212 I CA 1.315 61.954 61.300 -1.101 0.000 1.458 212 I CB -1.682 35.831 38.000 -0.813 0.000 1.093 212 I HN 0.044 nan 8.210 nan 0.000 0.466 213 H N 0.195 119.161 119.070 -0.174 0.000 2.495 213 H HA 0.130 4.688 4.556 0.003 0.000 0.287 213 H C 1.755 177.079 175.328 -0.007 0.000 1.033 213 H CA 1.192 57.202 56.048 -0.063 0.000 1.307 213 H CB -0.092 29.665 29.762 -0.009 0.000 1.401 213 H HN 0.467 nan 8.280 nan 0.000 0.555 214 C N 0.343 119.724 119.300 0.134 0.000 2.791 214 C HA 0.112 4.573 4.460 0.003 0.000 0.270 214 C C 1.991 177.193 174.990 0.354 0.000 1.257 214 C CA -0.568 58.539 59.018 0.148 0.000 1.699 214 C CB -1.324 26.504 27.740 0.147 0.000 1.904 214 C HN 0.265 nan 8.230 nan 0.000 0.603 215 F N 2.229 122.260 119.950 0.135 0.000 2.583 215 F HA 0.036 4.565 4.527 0.003 0.000 0.297 215 F C 1.278 177.343 175.800 0.441 0.000 1.131 215 F CA 0.564 58.747 58.000 0.305 0.000 1.467 215 F CB -0.769 38.245 39.000 0.023 0.000 1.097 215 F HN 0.310 nan 8.300 nan 0.000 0.586 216 E N -0.216 120.226 120.200 0.404 0.000 2.283 216 E HA 0.415 4.767 4.350 0.003 0.000 0.278 216 E C 1.012 177.731 176.600 0.197 0.000 1.027 216 E CA 0.378 56.991 56.400 0.355 0.000 0.843 216 E CB 0.657 30.480 29.700 0.205 0.000 1.062 216 E HN 0.260 nan 8.360 nan 0.000 0.401 217 G N 3.321 112.214 108.800 0.156 0.000 2.356 217 G HA2 -0.231 3.731 3.960 0.003 0.000 0.296 217 G HA3 -0.231 3.731 3.960 0.003 0.000 0.296 217 G C -0.106 174.812 174.900 0.031 0.000 1.022 217 G CA 0.380 45.506 45.100 0.043 0.000 0.961 217 G HN 0.436 nan 8.290 nan 0.000 0.510 218 V N 0.653 120.616 119.914 0.083 0.000 2.427 218 V HA 0.246 4.368 4.120 0.003 0.000 0.268 218 V C 1.752 177.859 176.094 0.023 0.000 1.046 218 V CA 0.659 63.005 62.300 0.076 0.000 0.970 218 V CB 1.015 32.938 31.823 0.168 0.000 1.001 218 V HN 0.467 nan 8.190 nan 0.000 0.476 219 T N 3.352 117.905 114.554 -0.001 0.000 2.857 219 T HA 0.209 4.561 4.350 0.003 0.000 0.266 219 T C 0.615 175.303 174.700 -0.021 0.000 1.048 219 T CA 1.281 63.365 62.100 -0.027 0.000 1.139 219 T CB 0.156 68.995 68.868 -0.048 0.000 0.874 219 T HN 0.898 nan 8.240 nan 0.000 0.455 220 A N 0.232 123.048 122.820 -0.007 0.000 2.577 220 A HA 0.656 4.978 4.320 0.003 0.000 0.297 220 A C -1.438 176.120 177.584 -0.042 0.000 1.060 220 A CA -0.816 51.207 52.037 -0.022 0.000 0.697 220 A CB 0.969 19.967 19.000 -0.004 0.000 1.281 220 A HN 0.274 nan 8.150 nan 0.000 0.402 221 I N 2.131 122.642 120.570 -0.099 0.000 2.392 221 I HA 0.420 4.592 4.170 0.003 0.000 0.295 221 I C -0.574 175.496 176.117 -0.079 0.000 0.985 221 I CA -0.461 60.759 61.300 -0.134 0.000 1.221 221 I CB 1.588 39.438 38.000 -0.251 0.000 1.366 221 I HN 0.501 nan 8.210 nan 0.000 0.467 222 I N 6.367 126.862 120.570 -0.126 0.000 2.405 222 I HA 0.207 4.379 4.170 0.003 0.000 0.280 222 I C -0.778 175.218 176.117 -0.201 0.000 1.027 222 I CA -0.443 60.704 61.300 -0.254 0.000 1.161 222 I CB 0.998 38.736 38.000 -0.436 0.000 1.300 222 I HN 0.395 nan 8.210 nan 0.000 0.463 223 F N 6.808 126.653 119.950 -0.176 0.000 2.404 223 F HA 0.349 4.878 4.527 0.003 0.000 0.358 223 F C 0.232 175.965 175.800 -0.112 0.000 1.120 223 F CA -0.363 57.593 58.000 -0.074 0.000 1.144 223 F CB 0.426 39.494 39.000 0.113 0.000 1.133 223 F HN 0.367 nan 8.300 nan 0.000 0.495 224 C N 5.803 124.863 119.300 -0.401 0.000 2.350 224 C HA 0.737 5.199 4.460 0.003 0.000 0.348 224 C C -0.209 174.681 174.990 -0.167 0.000 1.260 224 C CA -0.888 58.024 59.018 -0.176 0.000 1.966 224 C CB 0.545 28.205 27.740 -0.134 0.000 2.380 224 C HN 0.577 nan 8.230 nan 0.000 0.535 225 V N 2.761 122.635 119.914 -0.067 0.000 2.638 225 V HA 0.644 4.766 4.120 0.003 0.000 0.306 225 V C 0.133 176.192 176.094 -0.057 0.000 1.052 225 V CA -0.409 61.848 62.300 -0.071 0.000 0.885 225 V CB 1.833 33.469 31.823 -0.311 0.000 0.999 225 V HN 1.021 nan 8.190 nan 0.000 0.424 226 A N 4.717 127.544 122.820 0.011 0.000 2.343 226 A HA 0.567 4.889 4.320 0.003 0.000 0.305 226 A C 0.935 178.557 177.584 0.065 0.000 1.308 226 A CA -0.268 51.792 52.037 0.038 0.000 0.949 226 A CB 0.051 19.087 19.000 0.059 0.000 1.148 226 A HN 0.922 nan 8.150 nan 0.000 0.545 227 L N 2.368 123.607 121.223 0.027 0.000 2.127 227 L HA -0.207 4.135 4.340 0.003 0.000 0.211 227 L C 2.455 179.522 176.870 0.328 0.000 1.089 227 L CA 1.848 56.691 54.840 0.004 0.000 0.757 227 L CB -0.243 41.639 42.059 -0.294 0.000 0.899 227 L HN 0.812 nan 8.230 nan 0.000 0.434 228 S N -1.992 113.899 115.700 0.318 0.000 2.607 228 S HA -0.069 4.403 4.470 0.003 0.000 0.224 228 S C 1.131 175.778 174.600 0.078 0.000 0.969 228 S CA 0.384 58.756 58.200 0.287 0.000 0.927 228 S CB -0.242 63.072 63.200 0.190 0.000 0.772 228 S HN 0.326 nan 8.310 nan 0.000 0.533 229 D N 1.479 121.954 120.400 0.124 0.000 2.347 229 D HA 0.029 4.671 4.640 0.003 0.000 0.213 229 D C 1.474 177.801 176.300 0.044 0.000 0.985 229 D CA 0.308 54.343 54.000 0.058 0.000 0.879 229 D CB -0.369 40.497 40.800 0.110 0.000 0.919 229 D HN 0.737 nan 8.370 nan 0.000 0.526 230 Y N 1.094 121.466 120.300 0.120 0.000 2.283 230 Y HA -0.193 4.359 4.550 0.003 0.000 0.285 230 Y C 0.945 176.850 175.900 0.008 0.000 1.176 230 Y CA 1.488 59.638 58.100 0.084 0.000 1.229 230 Y CB -0.630 37.938 38.460 0.180 0.000 0.975 230 Y HN -0.073 nan 8.280 nan 0.000 0.537 231 D N -0.366 119.793 120.400 -0.401 0.000 2.440 231 D HA 0.168 4.809 4.640 0.003 0.000 0.216 231 D C 0.047 176.232 176.300 -0.191 0.000 1.150 231 D CA -0.100 53.734 54.000 -0.275 0.000 0.832 231 D CB -0.524 40.035 40.800 -0.401 0.000 0.992 231 D HN 0.428 nan 8.370 nan 0.000 0.502 232 L N 0.302 121.431 121.223 -0.156 0.000 2.331 232 L HA 0.661 5.003 4.340 0.003 0.000 0.268 232 L C 0.297 177.117 176.870 -0.082 0.000 1.015 232 L CA -1.496 53.277 54.840 -0.112 0.000 0.807 232 L CB 1.888 43.891 42.059 -0.093 0.000 1.293 232 L HN -0.112 nan 8.230 nan 0.000 0.451 233 V N -1.339 118.540 119.914 -0.058 0.000 3.046 233 V HA 0.489 4.611 4.120 0.003 0.000 0.316 233 V C -0.173 175.912 176.094 -0.014 0.000 1.104 233 V CA -1.121 61.154 62.300 -0.041 0.000 1.006 233 V CB 1.826 33.630 31.823 -0.033 0.000 1.058 233 V HN 0.505 nan 8.190 nan 0.000 0.440 234 L N 2.245 123.467 121.223 -0.001 0.000 2.490 234 L HA 0.278 4.620 4.340 0.003 0.000 0.274 234 L C 1.927 178.810 176.870 0.022 0.000 1.201 234 L CA 0.445 55.295 54.840 0.018 0.000 0.869 234 L CB 0.897 42.971 42.059 0.025 0.000 1.123 234 L HN 1.010 nan 8.230 nan 0.000 0.484 235 A N 3.080 125.918 122.820 0.030 0.000 1.908 235 A HA -0.181 4.140 4.320 0.003 0.000 0.218 235 A C 1.780 179.385 177.584 0.034 0.000 1.181 235 A CA 1.584 53.643 52.037 0.036 0.000 0.627 235 A CB -0.358 18.668 19.000 0.043 0.000 0.818 235 A HN 0.877 nan 8.150 nan 0.000 0.445 236 E N -0.388 119.831 120.200 0.032 0.000 2.511 236 E HA 0.169 4.521 4.350 0.003 0.000 0.196 236 E C -0.456 176.157 176.600 0.022 0.000 1.066 236 E CA 0.670 57.086 56.400 0.027 0.000 0.871 236 E CB 0.114 29.829 29.700 0.026 0.000 0.863 236 E HN 0.490 nan 8.360 nan 0.000 0.520 237 D N -0.273 120.140 120.400 0.021 0.000 2.301 237 D HA -0.046 4.596 4.640 0.003 0.000 0.187 237 D C -0.098 176.209 176.300 0.012 0.000 1.264 237 D CA -0.257 53.753 54.000 0.017 0.000 0.849 237 D CB 0.545 41.355 40.800 0.016 0.000 1.828 237 D HN 0.078 nan 8.370 nan 0.000 0.526 238 E N 1.924 122.132 120.200 0.012 0.000 2.482 238 E HA -0.051 4.301 4.350 0.003 0.000 0.196 238 E C 0.486 177.086 176.600 0.000 0.000 1.047 238 E CA 0.462 56.867 56.400 0.008 0.000 0.869 238 E CB 0.402 30.110 29.700 0.014 0.000 0.836 238 E HN 0.329 nan 8.360 nan 0.000 0.520 239 E N 0.344 120.546 120.200 0.003 0.000 2.447 239 E HA 0.069 4.420 4.350 0.003 0.000 0.195 239 E C 0.171 176.768 176.600 -0.006 0.000 1.028 239 E CA 0.086 56.487 56.400 0.001 0.000 0.876 239 E CB 0.291 29.997 29.700 0.009 0.000 0.885 239 E HN 0.242 nan 8.360 nan 0.000 0.500 240 M N 2.026 121.621 119.600 -0.009 0.000 2.129 240 M HA 0.167 4.648 4.480 0.003 0.000 0.348 240 M C -0.378 175.886 176.300 -0.060 0.000 1.116 240 M CA -0.522 54.769 55.300 -0.015 0.000 1.022 240 M CB 0.805 33.413 32.600 0.014 0.000 1.599 240 M HN -0.256 nan 8.290 nan 0.000 0.449 241 N N 4.032 122.638 118.700 -0.157 0.000 2.483 241 N HA 0.046 4.787 4.740 0.003 0.000 0.264 241 N C 0.413 175.830 175.510 -0.155 0.000 1.197 241 N CA 0.295 53.176 53.050 -0.281 0.000 0.927 241 N CB 0.772 38.802 38.487 -0.762 0.000 1.065 241 N HN 0.814 nan 8.380 nan 0.000 0.461 242 R N 2.590 123.045 120.500 -0.074 0.000 2.105 242 R HA -0.176 4.165 4.340 0.003 0.000 0.239 242 R C 1.827 178.191 176.300 0.106 0.000 1.135 242 R CA 1.554 57.669 56.100 0.024 0.000 0.967 242 R CB -0.100 30.217 30.300 0.028 0.000 0.861 242 R HN 0.630 nan 8.270 nan 0.000 0.442 243 M N -0.540 119.126 119.600 0.110 0.000 2.254 243 M HA -0.091 4.391 4.480 0.003 0.000 0.265 243 M C 1.555 178.045 176.300 0.316 0.000 1.066 243 M CA 1.693 57.151 55.300 0.264 0.000 1.123 243 M CB 0.005 32.773 32.600 0.281 0.000 1.388 243 M HN 0.189 nan 8.290 nan 0.000 0.425 244 H N -1.473 117.626 119.070 0.049 0.000 2.387 244 H HA -0.155 4.402 4.556 0.003 0.000 0.299 244 H C 1.857 177.224 175.328 0.065 0.000 1.090 244 H CA 1.254 57.313 56.048 0.019 0.000 1.332 244 H CB 0.069 29.828 29.762 -0.006 0.000 1.386 244 H HN 0.441 nan 8.280 nan 0.000 0.516 245 E N 1.119 121.455 120.200 0.227 0.000 2.051 245 E HA -0.134 4.218 4.350 0.003 0.000 0.192 245 E C 2.323 179.079 176.600 0.259 0.000 0.991 245 E CA 1.570 58.084 56.400 0.191 0.000 0.799 245 E CB 0.029 29.820 29.700 0.151 0.000 0.748 245 E HN 0.223 nan 8.360 nan 0.000 0.449 246 S N 0.199 116.102 115.700 0.339 0.000 2.359 246 S HA -0.205 4.267 4.470 0.003 0.000 0.224 246 S C 2.022 176.925 174.600 0.505 0.000 1.035 246 S CA 1.617 60.130 58.200 0.522 0.000 1.018 246 S CB -0.343 63.234 63.200 0.629 0.000 0.876 246 S HN 0.305 nan 8.310 nan 0.000 0.448 247 M N 1.110 120.870 119.600 0.268 0.000 2.108 247 M HA -0.176 4.306 4.480 0.003 0.000 0.261 247 M C 2.183 178.535 176.300 0.088 0.000 1.066 247 M CA 1.521 56.801 55.300 -0.034 0.000 1.107 247 M CB -0.503 31.929 32.600 -0.280 0.000 1.356 247 M HN 0.194 nan 8.290 nan 0.000 0.406 248 K N 0.433 120.902 120.400 0.116 0.000 2.063 248 K HA -0.103 4.218 4.320 0.003 0.000 0.208 248 K C 1.839 178.525 176.600 0.144 0.000 1.048 248 K CA 1.186 57.533 56.287 0.100 0.000 0.928 248 K CB -0.243 32.314 32.500 0.095 0.000 0.713 248 K HN 0.296 nan 8.250 nan 0.000 0.442 249 L N -0.477 120.898 121.223 0.253 0.000 2.027 249 L HA -0.147 4.195 4.340 0.003 0.000 0.206 249 L C 2.292 179.313 176.870 0.252 0.000 1.074 249 L CA 0.937 55.992 54.840 0.358 0.000 0.745 249 L CB -0.351 42.093 42.059 0.642 0.000 0.898 249 L HN 0.128 nan 8.230 nan 0.000 0.433 250 F N 1.318 121.186 119.950 -0.137 0.000 2.134 250 F HA -0.263 4.266 4.527 0.003 0.000 0.299 250 F C 2.289 177.969 175.800 -0.201 0.000 1.097 250 F CA 1.862 59.528 58.000 -0.557 0.000 1.264 250 F CB -0.333 38.358 39.000 -0.516 0.000 1.001 250 F HN 0.145 nan 8.300 nan 0.000 0.479 251 D N -0.463 119.871 120.400 -0.110 0.000 2.104 251 D HA -0.225 4.417 4.640 0.003 0.000 0.194 251 D C 2.432 178.643 176.300 -0.147 0.000 0.994 251 D CA 1.720 55.622 54.000 -0.164 0.000 0.830 251 D CB -0.555 40.217 40.800 -0.048 0.000 0.959 251 D HN 0.343 nan 8.370 nan 0.000 0.452 252 S N -0.774 114.906 115.700 -0.033 0.000 2.351 252 S HA -0.123 4.348 4.470 0.003 0.000 0.220 252 S C 2.184 176.824 174.600 0.067 0.000 1.035 252 S CA 1.293 59.519 58.200 0.044 0.000 1.031 252 S CB -0.369 62.903 63.200 0.120 0.000 0.928 252 S HN 0.266 nan 8.310 nan 0.000 0.433 253 I N 1.490 122.108 120.570 0.079 0.000 2.142 253 I HA -0.153 4.018 4.170 0.003 0.000 0.240 253 I C 2.910 178.997 176.117 -0.050 0.000 1.078 253 I CA 1.185 62.553 61.300 0.112 0.000 1.343 253 I CB -1.858 36.227 38.000 0.142 0.000 1.046 253 I HN 0.534 nan 8.210 nan 0.000 0.405 254 C N 2.172 121.264 119.300 -0.348 0.000 2.401 254 C HA -0.171 4.290 4.460 0.003 0.000 0.276 254 C C 2.304 177.178 174.990 -0.194 0.000 1.233 254 C CA 1.198 59.958 59.018 -0.430 0.000 1.753 254 C CB -1.269 25.892 27.740 -0.965 0.000 2.029 254 C HN 0.504 nan 8.230 nan 0.000 0.478 255 N N 1.070 119.683 118.700 -0.144 0.000 2.322 255 N HA 0.023 4.765 4.740 0.003 0.000 0.194 255 N C -0.085 175.435 175.510 0.018 0.000 1.126 255 N CA 0.125 53.139 53.050 -0.060 0.000 0.845 255 N CB -0.557 37.888 38.487 -0.070 0.000 0.976 255 N HN 0.585 nan 8.380 nan 0.000 0.475 256 N N 2.744 121.494 118.700 0.084 0.000 2.416 256 N HA -0.038 4.704 4.740 0.003 0.000 0.265 256 N C 1.363 176.942 175.510 0.115 0.000 1.195 256 N CA 0.047 53.182 53.050 0.142 0.000 0.943 256 N CB 0.722 39.372 38.487 0.271 0.000 1.115 256 N HN 0.181 nan 8.380 nan 0.000 0.481 257 K N 3.832 124.276 120.400 0.074 0.000 2.218 257 K HA -0.198 4.123 4.320 0.003 0.000 0.205 257 K C 1.689 178.301 176.600 0.021 0.000 1.046 257 K CA 0.849 57.162 56.287 0.043 0.000 0.933 257 K CB -0.420 32.105 32.500 0.040 0.000 0.728 257 K HN 0.664 nan 8.250 nan 0.000 0.454 258 W N 1.270 122.459 121.300 -0.186 0.000 2.350 258 W HA -0.179 4.483 4.660 0.003 0.000 0.289 258 W C 0.196 176.459 176.519 -0.426 0.000 1.215 258 W CA 0.841 57.968 57.345 -0.363 0.000 1.236 258 W CB -0.065 29.063 29.460 -0.553 0.000 1.130 258 W HN 0.002 nan 8.180 nan 0.000 0.541 259 F N 0.735 120.613 119.950 -0.120 0.000 2.645 259 F HA 0.110 4.639 4.527 0.003 0.000 0.300 259 F C 2.105 177.808 175.800 -0.161 0.000 1.115 259 F CA 0.663 58.537 58.000 -0.210 0.000 1.355 259 F CB -0.836 38.081 39.000 -0.138 0.000 1.026 259 F HN -0.347 nan 8.300 nan 0.000 0.536 260 T N -0.471 114.070 114.554 -0.021 0.000 2.778 260 T HA -0.203 4.149 4.350 0.003 0.000 0.269 260 T C 1.177 175.856 174.700 -0.035 0.000 1.050 260 T CA 1.855 63.939 62.100 -0.027 0.000 1.137 260 T CB -0.147 68.689 68.868 -0.054 0.000 0.860 260 T HN 0.167 nan 8.240 nan 0.000 0.468 261 D N 0.343 120.697 120.400 -0.076 0.000 2.363 261 D HA 0.155 4.796 4.640 0.003 0.000 0.214 261 D C 0.211 176.485 176.300 -0.042 0.000 1.093 261 D CA 0.193 54.151 54.000 -0.069 0.000 0.837 261 D CB 0.382 41.114 40.800 -0.115 0.000 0.948 261 D HN 0.249 nan 8.370 nan 0.000 0.507 262 T N 0.320 114.873 114.554 -0.001 0.000 2.867 262 T HA 0.308 4.659 4.350 0.003 0.000 0.282 262 T C 0.323 175.035 174.700 0.020 0.000 1.000 262 T CA -0.416 61.691 62.100 0.011 0.000 1.042 262 T CB 1.661 70.568 68.868 0.065 0.000 0.973 262 T HN -0.217 nan 8.240 nan 0.000 0.465 263 S N 3.190 118.900 115.700 0.017 0.000 2.510 263 S HA 0.270 4.742 4.470 0.003 0.000 0.279 263 S C 0.107 174.758 174.600 0.085 0.000 1.284 263 S CA -0.619 57.626 58.200 0.075 0.000 1.059 263 S CB -0.003 63.186 63.200 -0.019 0.000 0.901 263 S HN 0.403 nan 8.310 nan 0.000 0.491 264 I N 4.618 125.298 120.570 0.184 0.000 2.307 264 I HA 0.372 4.544 4.170 0.003 0.000 0.289 264 I C -0.170 176.123 176.117 0.293 0.000 1.021 264 I CA -0.355 61.040 61.300 0.159 0.000 1.224 264 I CB 0.473 38.538 38.000 0.108 0.000 1.376 264 I HN 0.514 nan 8.210 nan 0.000 0.470 265 I N 6.942 127.637 120.570 0.208 0.000 2.378 265 I HA 0.302 4.474 4.170 0.003 0.000 0.291 265 I C -0.489 175.721 176.117 0.155 0.000 0.992 265 I CA -0.781 60.655 61.300 0.227 0.000 1.154 265 I CB 2.075 40.143 38.000 0.112 0.000 1.315 265 I HN 0.296 nan 8.210 nan 0.000 0.448 266 L N 7.574 128.917 121.223 0.201 0.000 2.298 266 L HA 0.548 4.890 4.340 0.003 0.000 0.284 266 L C -1.421 175.599 176.870 0.250 0.000 1.013 266 L CA -0.010 54.891 54.840 0.102 0.000 0.824 266 L CB 0.645 42.637 42.059 -0.112 0.000 1.221 266 L HN 0.227 nan 8.230 nan 0.000 0.418 267 F N 6.170 126.089 119.950 -0.052 0.000 2.361 267 F HA 0.398 4.927 4.527 0.002 0.000 0.364 267 F C -0.029 175.640 175.800 -0.219 0.000 1.117 267 F CA -1.008 56.942 58.000 -0.083 0.000 1.071 267 F CB 1.147 40.129 39.000 -0.030 0.000 1.188 267 F HN 0.292 nan 8.300 nan 0.000 0.464 268 L N 4.554 125.651 121.223 -0.211 0.000 2.358 268 L HA 0.206 4.548 4.340 0.003 0.000 0.274 268 L C 0.391 177.146 176.870 -0.191 0.000 1.136 268 L CA -0.361 54.241 54.840 -0.397 0.000 0.970 268 L CB -0.215 41.326 42.059 -0.863 0.000 1.314 268 L HN 0.469 nan 8.230 nan 0.000 0.427 269 N N 2.487 121.141 118.700 -0.077 0.000 2.381 269 N HA 0.122 4.863 4.740 0.003 0.000 0.254 269 N C 0.116 175.646 175.510 0.032 0.000 1.264 269 N CA -0.060 52.989 53.050 -0.002 0.000 0.942 269 N CB 0.527 39.033 38.487 0.032 0.000 1.190 269 N HN 0.310 nan 8.380 nan 0.000 0.495 270 K N -0.833 119.603 120.400 0.060 0.000 3.117 270 K HA -0.247 4.075 4.320 0.003 0.000 0.269 270 K C 0.638 177.353 176.600 0.190 0.000 1.098 270 K CA 0.909 57.256 56.287 0.100 0.000 0.785 270 K CB -1.091 31.468 32.500 0.099 0.000 1.242 270 K HN 0.725 nan 8.250 nan 0.000 0.491 271 K N 0.493 121.015 120.400 0.205 0.000 2.152 271 K HA -0.214 4.108 4.320 0.003 0.000 0.206 271 K C 1.389 178.165 176.600 0.294 0.000 1.048 271 K CA 2.027 58.532 56.287 0.362 0.000 0.933 271 K CB -0.066 32.663 32.500 0.382 0.000 0.721 271 K HN 0.414 nan 8.250 nan 0.000 0.447 272 D N 1.819 122.307 120.400 0.146 0.000 2.144 272 D HA -0.180 4.462 4.640 0.003 0.000 0.200 272 D C 2.045 178.412 176.300 0.112 0.000 0.978 272 D CA 0.943 54.988 54.000 0.075 0.000 0.833 272 D CB -0.288 40.531 40.800 0.031 0.000 0.961 272 D HN 0.377 nan 8.370 nan 0.000 0.470 273 L N -0.962 120.355 121.223 0.155 0.000 2.179 273 L HA 0.029 4.370 4.340 0.003 0.000 0.208 273 L C 2.558 179.561 176.870 0.222 0.000 1.096 273 L CA 0.404 55.333 54.840 0.149 0.000 0.779 273 L CB -0.506 41.629 42.059 0.126 0.000 0.922 273 L HN -0.081 nan 8.230 nan 0.000 0.443 274 F N 1.589 121.643 119.950 0.173 0.000 2.102 274 F HA -0.244 4.284 4.527 0.003 0.000 0.298 274 F C 2.513 178.478 175.800 0.276 0.000 1.105 274 F CA 1.958 60.117 58.000 0.265 0.000 1.239 274 F CB -0.144 39.048 39.000 0.320 0.000 0.991 274 F HN 0.079 nan 8.300 nan 0.000 0.474 275 E N 0.282 120.646 120.200 0.274 0.000 2.070 275 E HA -0.297 4.055 4.350 0.003 0.000 0.197 275 E C 2.069 178.660 176.600 -0.014 0.000 1.004 275 E CA 2.076 58.531 56.400 0.091 0.000 0.805 275 E CB -0.303 29.340 29.700 -0.095 0.000 0.744 275 E HN 0.748 nan 8.360 nan 0.000 0.451 276 E N 0.294 120.500 120.200 0.011 0.000 2.152 276 E HA -0.177 4.175 4.350 0.003 0.000 0.192 276 E C 2.100 178.694 176.600 -0.011 0.000 0.983 276 E CA 0.822 57.224 56.400 0.003 0.000 0.818 276 E CB -0.197 29.519 29.700 0.026 0.000 0.758 276 E HN 0.129 nan 8.360 nan 0.000 0.467 277 K N 0.879 121.273 120.400 -0.010 0.000 2.116 277 K HA -0.089 4.233 4.320 0.003 0.000 0.203 277 K C 2.113 178.716 176.600 0.005 0.000 1.052 277 K CA 0.529 56.814 56.287 -0.003 0.000 0.952 277 K CB -0.032 32.481 32.500 0.023 0.000 0.729 277 K HN 0.067 nan 8.250 nan 0.000 0.446 278 I N 2.136 122.622 120.570 -0.141 0.000 2.423 278 I HA -0.233 3.939 4.170 0.003 0.000 0.254 278 I C 1.445 177.521 176.117 -0.068 0.000 1.151 278 I CA 1.523 62.700 61.300 -0.204 0.000 1.421 278 I CB 0.010 37.651 38.000 -0.598 0.000 1.079 278 I HN 0.106 nan 8.210 nan 0.000 0.431 279 K N 0.413 120.786 120.400 -0.046 0.000 2.211 279 K HA -0.123 4.199 4.320 0.003 0.000 0.203 279 K C 1.676 178.279 176.600 0.005 0.000 1.050 279 K CA 1.428 57.707 56.287 -0.013 0.000 0.945 279 K CB -0.028 32.466 32.500 -0.011 0.000 0.732 279 K HN 0.461 nan 8.250 nan 0.000 0.451 280 K N -1.122 119.285 120.400 0.011 0.000 2.464 280 K HA 0.133 4.455 4.320 0.003 0.000 0.206 280 K C 0.313 176.932 176.600 0.031 0.000 1.186 280 K CA -0.047 56.248 56.287 0.014 0.000 0.990 280 K CB 1.013 33.511 32.500 -0.002 0.000 1.003 280 K HN -0.148 nan 8.250 nan 0.000 0.562 281 S N 3.252 118.992 115.700 0.068 0.000 2.478 281 S HA 0.422 4.894 4.470 0.003 0.000 0.312 281 S C -2.665 172.065 174.600 0.216 0.000 1.094 281 S CA -1.694 56.570 58.200 0.107 0.000 1.081 281 S CB 1.229 64.456 63.200 0.045 0.000 1.007 281 S HN 0.054 nan 8.310 nan 0.000 0.475 282 P HA 0.094 nan 4.420 nan 0.000 0.271 282 P C 0.602 178.048 177.300 0.243 0.000 1.220 282 P CA -0.457 62.747 63.100 0.173 0.000 0.768 282 P CB 0.768 32.541 31.700 0.121 0.000 0.848 283 L N 4.307 125.571 121.223 0.068 0.000 2.465 283 L HA -0.067 4.274 4.340 0.003 0.000 0.224 283 L C 2.009 178.934 176.870 0.092 0.000 1.145 283 L CA 1.989 56.750 54.840 -0.131 0.000 0.834 283 L CB -1.464 40.305 42.059 -0.484 0.000 0.944 283 L HN 0.404 nan 8.230 nan 0.000 0.451 284 T N -3.720 110.930 114.554 0.159 0.000 3.051 284 T HA -0.109 4.243 4.350 0.003 0.000 0.269 284 T C 1.922 176.710 174.700 0.146 0.000 1.127 284 T CA 1.176 63.378 62.100 0.170 0.000 1.107 284 T CB -0.659 68.293 68.868 0.139 0.000 0.898 284 T HN 0.383 nan 8.240 nan 0.000 0.517 285 I N 0.213 120.876 120.570 0.155 0.000 2.226 285 I HA -0.129 4.043 4.170 0.003 0.000 0.245 285 I C 2.862 179.036 176.117 0.094 0.000 1.100 285 I CA 0.953 62.327 61.300 0.123 0.000 1.374 285 I CB -0.377 37.709 38.000 0.144 0.000 1.057 285 I HN 0.432 nan 8.210 nan 0.000 0.413 286 C N -0.414 118.944 119.300 0.095 0.000 2.541 286 C HA 0.008 4.469 4.460 0.003 0.000 0.284 286 C C 0.719 175.596 174.990 -0.188 0.000 1.341 286 C CA -0.027 58.958 59.018 -0.056 0.000 1.732 286 C CB -0.380 27.245 27.740 -0.191 0.000 2.126 286 C HN 0.354 nan 8.230 nan 0.000 0.505 287 Y N 1.062 121.497 120.300 0.224 0.000 2.805 287 Y HA 0.354 4.905 4.550 0.003 0.000 0.339 287 Y C -1.741 174.265 175.900 0.178 0.000 1.012 287 Y CA -2.410 55.819 58.100 0.215 0.000 1.262 287 Y CB 0.163 38.821 38.460 0.330 0.000 1.100 287 Y HN 0.209 nan 8.280 nan 0.000 0.559 288 P HA -0.193 nan 4.420 nan 0.000 0.218 288 P C 0.992 178.390 177.300 0.163 0.000 1.146 288 P CA 1.553 64.757 63.100 0.172 0.000 0.813 288 P CB 0.486 32.263 31.700 0.130 0.000 0.778 289 E N -2.306 118.015 120.200 0.202 0.000 2.465 289 E HA -0.011 4.340 4.350 0.003 0.000 0.191 289 E C -0.037 176.645 176.600 0.137 0.000 1.053 289 E CA -0.355 56.138 56.400 0.155 0.000 0.869 289 E CB -0.254 29.539 29.700 0.155 0.000 0.977 289 E HN 0.321 nan 8.360 nan 0.000 0.483 290 Y N 1.334 121.614 120.300 -0.034 0.000 2.569 290 Y HA 0.114 4.665 4.550 0.003 0.000 0.332 290 Y C 0.781 176.564 175.900 -0.195 0.000 1.120 290 Y CA -0.188 57.715 58.100 -0.328 0.000 1.416 290 Y CB 0.615 38.779 38.460 -0.494 0.000 1.210 290 Y HN -0.089 nan 8.280 nan 0.000 0.528 291 A N 5.067 127.518 122.820 -0.616 0.000 2.465 291 A HA 0.441 4.763 4.320 0.003 0.000 0.255 291 A C 0.996 178.181 177.584 -0.665 0.000 1.274 291 A CA 0.278 52.022 52.037 -0.488 0.000 0.920 291 A CB -0.647 18.212 19.000 -0.234 0.000 1.033 291 A HN 0.888 nan 8.150 nan 0.000 0.516 292 G N -0.057 107.926 108.800 -1.362 0.000 2.537 292 G HA2 0.458 4.420 3.960 0.003 0.000 0.297 292 G HA3 0.458 4.420 3.960 0.003 0.000 0.297 292 G C 0.340 174.911 174.900 -0.549 0.000 1.310 292 G CA 0.363 44.921 45.100 -0.904 0.000 1.027 292 G HN 0.588 nan 8.290 nan 0.000 0.505 293 S N -0.761 114.844 115.700 -0.158 0.000 2.693 293 S HA 0.216 4.688 4.470 0.003 0.000 0.276 293 S C 0.577 175.243 174.600 0.110 0.000 1.192 293 S CA -0.663 57.526 58.200 -0.018 0.000 0.994 293 S CB 1.201 64.393 63.200 -0.015 0.000 1.012 293 S HN 0.699 nan 8.310 nan 0.000 0.550 294 N N 0.995 119.735 118.700 0.066 0.000 3.115 294 N HA 0.061 4.803 4.740 0.003 0.000 0.305 294 N C -0.174 175.351 175.510 0.025 0.000 1.305 294 N CA -0.226 52.853 53.050 0.049 0.000 1.154 294 N CB -0.955 37.549 38.487 0.029 0.000 1.454 294 N HN 0.761 nan 8.380 nan 0.000 0.551 295 T N -4.288 110.295 114.554 0.049 0.000 2.908 295 T HA 0.225 4.577 4.350 0.003 0.000 0.290 295 T C 0.698 175.446 174.700 0.080 0.000 1.034 295 T CA -0.913 61.223 62.100 0.059 0.000 1.010 295 T CB 1.554 70.461 68.868 0.066 0.000 1.068 295 T HN 0.139 nan 8.240 nan 0.000 0.481 296 Y N 2.010 122.306 120.300 -0.006 0.000 2.049 296 Y HA -0.118 4.434 4.550 0.003 0.000 0.277 296 Y C 2.270 178.247 175.900 0.130 0.000 1.143 296 Y CA 2.180 60.321 58.100 0.067 0.000 1.115 296 Y CB -0.440 38.053 38.460 0.056 0.000 0.975 296 Y HN 0.824 nan 8.280 nan 0.000 0.487 297 E N 0.442 120.677 120.200 0.059 0.000 2.065 297 E HA -0.275 4.077 4.350 0.003 0.000 0.201 297 E C 2.236 178.787 176.600 -0.082 0.000 1.016 297 E CA 1.991 58.344 56.400 -0.078 0.000 0.818 297 E CB -0.363 29.359 29.700 0.037 0.000 0.749 297 E HN 0.691 nan 8.360 nan 0.000 0.453 298 E N -0.389 119.823 120.200 0.020 0.000 2.072 298 E HA -0.141 4.211 4.350 0.003 0.000 0.191 298 E C 1.939 178.634 176.600 0.157 0.000 0.985 298 E CA 0.979 57.430 56.400 0.085 0.000 0.801 298 E CB -0.109 29.653 29.700 0.103 0.000 0.750 298 E HN 0.262 nan 8.360 nan 0.000 0.452 299 A N 0.864 123.768 122.820 0.141 0.000 1.968 299 A HA 0.015 4.337 4.320 0.003 0.000 0.217 299 A C 2.295 179.959 177.584 0.132 0.000 1.169 299 A CA 1.404 53.493 52.037 0.087 0.000 0.638 299 A CB -0.510 18.515 19.000 0.042 0.000 0.812 299 A HN 0.390 nan 8.150 nan 0.000 0.446 300 A N 0.073 122.916 122.820 0.037 0.000 1.873 300 A HA 0.189 4.510 4.320 0.003 0.000 0.215 300 A C 2.487 180.101 177.584 0.050 0.000 1.186 300 A CA 1.919 53.890 52.037 -0.110 0.000 0.616 300 A CB -1.009 17.648 19.000 -0.572 0.000 0.823 300 A HN 1.020 nan 8.150 nan 0.000 0.442 301 A N -1.722 121.098 122.820 0.001 0.000 1.972 301 A HA -0.101 4.220 4.320 0.003 0.000 0.219 301 A C 2.100 179.737 177.584 0.088 0.000 1.169 301 A CA 1.629 53.709 52.037 0.071 0.000 0.635 301 A CB -0.755 18.261 19.000 0.027 0.000 0.810 301 A HN 0.719 nan 8.150 nan 0.000 0.446 302 Y N 0.405 120.695 120.300 -0.016 0.000 2.145 302 Y HA -0.166 4.385 4.550 0.003 0.000 0.286 302 Y C 1.981 177.785 175.900 -0.159 0.000 1.145 302 Y CA 1.886 59.949 58.100 -0.061 0.000 1.148 302 Y CB -0.196 38.236 38.460 -0.046 0.000 0.981 302 Y HN 0.266 nan 8.280 nan 0.000 0.507 303 I N 0.141 120.669 120.570 -0.071 0.000 2.315 303 I HA -0.305 3.867 4.170 0.003 0.000 0.248 303 I C 2.572 178.685 176.117 -0.008 0.000 1.117 303 I CA 1.582 62.833 61.300 -0.082 0.000 1.404 303 I CB -0.486 37.528 38.000 0.023 0.000 1.071 303 I HN 0.364 nan 8.210 nan 0.000 0.419 304 Q N 0.636 120.427 119.800 -0.016 0.000 2.030 304 Q HA -0.254 4.088 4.340 0.003 0.000 0.204 304 Q C 2.545 178.523 176.000 -0.036 0.000 0.986 304 Q CA 2.497 58.281 55.803 -0.031 0.000 0.843 304 Q CB -0.139 28.651 28.738 0.088 0.000 0.904 304 Q HN 0.562 nan 8.270 nan 0.000 0.420 305 C N 1.132 120.374 119.300 -0.096 0.000 2.425 305 C HA -0.111 4.351 4.460 0.003 0.000 0.277 305 C C 2.674 177.547 174.990 -0.195 0.000 1.280 305 C CA 0.528 59.462 59.018 -0.140 0.000 1.744 305 C CB -0.917 26.718 27.740 -0.176 0.000 1.989 305 C HN 0.597 nan 8.230 nan 0.000 0.491 306 Q N 0.185 119.789 119.800 -0.327 0.000 2.061 306 Q HA -0.140 4.202 4.340 0.003 0.000 0.204 306 Q C 1.957 177.833 176.000 -0.207 0.000 0.984 306 Q CA 1.782 57.368 55.803 -0.361 0.000 0.846 306 Q CB -0.683 27.732 28.738 -0.538 0.000 0.902 306 Q HN 0.726 nan 8.270 nan 0.000 0.421 307 F N 1.149 121.003 119.950 -0.160 0.000 2.163 307 F HA -0.087 4.442 4.527 0.003 0.000 0.297 307 F C 2.309 178.120 175.800 0.017 0.000 1.094 307 F CA 1.008 58.935 58.000 -0.121 0.000 1.290 307 F CB -0.100 38.682 39.000 -0.363 0.000 1.017 307 F HN 0.147 nan 8.300 nan 0.000 0.483 308 E N -0.129 120.152 120.200 0.135 0.000 2.204 308 E HA -0.193 4.158 4.350 0.003 0.000 0.194 308 E C 1.474 178.119 176.600 0.075 0.000 0.989 308 E CA 1.035 57.505 56.400 0.118 0.000 0.824 308 E CB -0.165 29.553 29.700 0.030 0.000 0.756 308 E HN 0.322 nan 8.360 nan 0.000 0.477 309 D N 0.544 120.951 120.400 0.013 0.000 2.263 309 D HA -0.110 4.532 4.640 0.003 0.000 0.208 309 D C 1.735 178.030 176.300 -0.009 0.000 0.971 309 D CA 0.671 54.657 54.000 -0.023 0.000 0.867 309 D CB 0.024 40.779 40.800 -0.075 0.000 0.929 309 D HN 0.206 nan 8.370 nan 0.000 0.492 310 L N 0.199 121.441 121.223 0.031 0.000 2.376 310 L HA -0.058 4.283 4.340 0.003 0.000 0.219 310 L C 1.003 177.850 176.870 -0.039 0.000 1.133 310 L CA -0.036 54.807 54.840 0.004 0.000 0.816 310 L CB -0.489 41.599 42.059 0.048 0.000 0.933 310 L HN -0.084 nan 8.230 nan 0.000 0.449 311 N N 1.412 120.104 118.700 -0.014 0.000 2.452 311 N HA -0.054 4.688 4.740 0.003 0.000 0.266 311 N C 0.563 176.045 175.510 -0.048 0.000 1.209 311 N CA 0.651 53.666 53.050 -0.057 0.000 0.929 311 N CB 0.800 39.275 38.487 -0.021 0.000 1.063 311 N HN 0.080 nan 8.380 nan 0.000 0.472 312 K N 2.520 122.886 120.400 -0.057 0.000 2.393 312 K HA 0.155 4.477 4.320 0.003 0.000 0.193 312 K C -0.011 176.569 176.600 -0.033 0.000 1.026 312 K CA 0.442 56.705 56.287 -0.041 0.000 1.064 312 K CB 0.454 32.930 32.500 -0.039 0.000 0.833 312 K HN 0.467 nan 8.250 nan 0.000 0.521 313 R N 0.356 120.834 120.500 -0.036 0.000 2.886 313 R HA 0.201 4.542 4.340 0.003 0.000 0.306 313 R C 0.239 176.520 176.300 -0.031 0.000 1.300 313 R CA -0.207 55.876 56.100 -0.029 0.000 1.441 313 R CB 0.494 30.778 30.300 -0.027 0.000 1.328 313 R HN -0.061 nan 8.270 nan 0.000 0.629 314 K N 0.493 120.875 120.400 -0.030 0.000 2.218 314 K HA -0.169 4.153 4.320 0.003 0.000 0.205 314 K C 0.650 177.231 176.600 -0.032 0.000 1.046 314 K CA 1.269 57.536 56.287 -0.032 0.000 0.933 314 K CB 0.159 32.642 32.500 -0.029 0.000 0.728 314 K HN 0.272 nan 8.250 nan 0.000 0.454 315 D N -0.481 119.904 120.400 -0.025 0.000 2.289 315 D HA -0.050 4.592 4.640 0.003 0.000 0.207 315 D C 1.742 178.030 176.300 -0.019 0.000 0.966 315 D CA 1.281 55.268 54.000 -0.021 0.000 0.868 315 D CB 0.306 41.096 40.800 -0.017 0.000 0.943 315 D HN 0.338 nan 8.370 nan 0.000 0.514 316 T N -2.598 111.944 114.554 -0.020 0.000 3.014 316 T HA 0.170 4.521 4.350 0.003 0.000 0.250 316 T C 0.869 175.560 174.700 -0.016 0.000 1.060 316 T CA -0.154 61.937 62.100 -0.016 0.000 1.040 316 T CB 1.054 69.914 68.868 -0.015 0.000 0.971 316 T HN -0.167 nan 8.240 nan 0.000 0.497 317 K N 1.159 121.544 120.400 -0.025 0.000 2.397 317 K HA 0.377 4.699 4.320 0.003 0.000 0.253 317 K C -1.139 175.427 176.600 -0.057 0.000 0.932 317 K CA -0.527 55.744 56.287 -0.027 0.000 0.795 317 K CB 1.584 34.068 32.500 -0.027 0.000 1.159 317 K HN -0.048 nan 8.250 nan 0.000 0.424 318 E N 4.055 124.207 120.200 -0.079 0.000 2.216 318 E HA 0.305 4.657 4.350 0.003 0.000 0.279 318 E C -0.750 175.664 176.600 -0.310 0.000 0.997 318 E CA -0.564 55.695 56.400 -0.235 0.000 0.817 318 E CB 1.228 30.730 29.700 -0.329 0.000 1.096 318 E HN 0.552 nan 8.360 nan 0.000 0.393 319 I N 3.895 124.266 120.570 -0.332 0.000 2.378 319 I HA 0.184 4.355 4.170 0.003 0.000 0.291 319 I C -0.900 175.000 176.117 -0.362 0.000 0.992 319 I CA -0.831 60.358 61.300 -0.184 0.000 1.154 319 I CB 0.916 38.929 38.000 0.023 0.000 1.315 319 I HN 0.395 nan 8.210 nan 0.000 0.448 320 Y N 4.294 124.637 120.300 0.072 0.000 2.595 320 Y HA 0.291 4.843 4.550 0.003 0.000 0.336 320 Y C 0.544 176.478 175.900 0.056 0.000 0.996 320 Y CA -0.632 57.503 58.100 0.059 0.000 1.260 320 Y CB 0.740 39.274 38.460 0.124 0.000 1.108 320 Y HN 0.393 nan 8.280 nan 0.000 0.509 321 T N 3.778 118.329 114.554 -0.005 0.000 2.882 321 T HA 0.378 4.729 4.350 0.003 0.000 0.287 321 T C -0.532 174.031 174.700 -0.229 0.000 0.992 321 T CA -0.585 61.474 62.100 -0.069 0.000 1.076 321 T CB 0.486 69.267 68.868 -0.144 0.000 0.961 321 T HN 0.501 nan 8.240 nan 0.000 0.490 322 H N 1.136 120.224 119.070 0.029 0.000 2.865 322 H HA 0.313 4.871 4.556 0.003 0.000 0.362 322 H C -1.199 174.020 175.328 -0.182 0.000 1.114 322 H CA -0.632 55.424 56.048 0.014 0.000 1.208 322 H CB 1.345 31.090 29.762 -0.029 0.000 1.727 322 H HN 0.454 nan 8.280 nan 0.000 0.534 323 F N 1.875 121.852 119.950 0.045 0.000 2.408 323 F HA 0.341 4.870 4.527 0.002 0.000 0.344 323 F C 1.035 176.807 175.800 -0.047 0.000 1.112 323 F CA -0.214 57.787 58.000 0.002 0.000 1.096 323 F CB 1.624 40.656 39.000 0.053 0.000 1.129 323 F HN 0.403 nan 8.300 nan 0.000 0.486 324 T N -0.827 113.741 114.554 0.023 0.000 2.865 324 T HA 0.515 4.866 4.350 0.003 0.000 0.294 324 T C -1.389 173.308 174.700 -0.006 0.000 1.119 324 T CA -0.957 61.100 62.100 -0.071 0.000 1.007 324 T CB 1.566 70.241 68.868 -0.322 0.000 1.225 324 T HN 0.715 nan 8.240 nan 0.000 0.515 325 C N 2.000 121.281 119.300 -0.031 0.000 2.534 325 C HA 0.781 5.243 4.460 0.003 0.000 0.309 325 C C 1.755 176.716 174.990 -0.048 0.000 1.072 325 C CA 0.045 59.054 59.018 -0.016 0.000 1.441 325 C CB -1.042 26.693 27.740 -0.008 0.000 1.906 325 C HN 1.141 nan 8.230 nan 0.000 0.429 326 A N 3.316 126.110 122.820 -0.044 0.000 2.024 326 A HA -0.119 4.203 4.320 0.003 0.000 0.220 326 A C 2.099 179.636 177.584 -0.078 0.000 1.164 326 A CA 2.509 54.515 52.037 -0.052 0.000 0.643 326 A CB -0.571 18.416 19.000 -0.022 0.000 0.806 326 A HN 1.140 nan 8.150 nan 0.000 0.451 327 T N -2.784 111.717 114.554 -0.088 0.000 3.088 327 T HA 0.022 4.374 4.350 0.003 0.000 0.259 327 T C 0.533 175.169 174.700 -0.106 0.000 1.122 327 T CA 0.540 62.567 62.100 -0.123 0.000 1.095 327 T CB -0.163 68.605 68.868 -0.167 0.000 0.930 327 T HN 0.363 nan 8.240 nan 0.000 0.508 328 D N 1.522 121.875 120.400 -0.077 0.000 2.347 328 D HA 0.193 4.834 4.640 0.003 0.000 0.235 328 D C 0.729 176.993 176.300 -0.060 0.000 1.149 328 D CA -0.071 53.895 54.000 -0.056 0.000 0.850 328 D CB 1.638 42.417 40.800 -0.034 0.000 1.061 328 D HN 0.043 nan 8.370 nan 0.000 0.487 329 T N 3.457 117.971 114.554 -0.068 0.000 2.746 329 T HA -0.179 4.173 4.350 0.003 0.000 0.267 329 T C 1.751 176.413 174.700 -0.064 0.000 1.039 329 T CA 1.043 63.088 62.100 -0.091 0.000 1.142 329 T CB 0.139 68.946 68.868 -0.101 0.000 0.866 329 T HN 0.451 nan 8.240 nan 0.000 0.444 330 K N 1.200 121.603 120.400 0.006 0.000 2.097 330 K HA -0.113 4.209 4.320 0.003 0.000 0.206 330 K C 2.342 179.080 176.600 0.230 0.000 1.049 330 K CA 1.177 57.540 56.287 0.126 0.000 0.933 330 K CB -0.213 32.387 32.500 0.167 0.000 0.717 330 K HN 0.325 nan 8.250 nan 0.000 0.442 331 N N 0.357 119.121 118.700 0.108 0.000 2.084 331 N HA -0.145 4.596 4.740 0.003 0.000 0.190 331 N C 1.720 177.258 175.510 0.047 0.000 1.030 331 N CA 1.448 54.551 53.050 0.090 0.000 0.849 331 N CB 0.071 38.566 38.487 0.013 0.000 1.012 331 N HN 0.017 nan 8.380 nan 0.000 0.423 332 V N 1.437 121.331 119.914 -0.033 0.000 2.515 332 V HA -0.194 3.928 4.120 0.003 0.000 0.250 332 V C 2.626 178.679 176.094 -0.068 0.000 1.058 332 V CA 1.674 63.924 62.300 -0.083 0.000 1.064 332 V CB -0.655 31.096 31.823 -0.121 0.000 0.675 332 V HN 0.444 nan 8.190 nan 0.000 0.461 333 Q N -0.339 119.391 119.800 -0.117 0.000 2.046 333 Q HA -0.203 4.139 4.340 0.003 0.000 0.200 333 Q C 2.130 177.991 176.000 -0.231 0.000 0.975 333 Q CA 2.093 57.752 55.803 -0.239 0.000 0.836 333 Q CB -0.208 28.303 28.738 -0.378 0.000 0.896 333 Q HN 0.565 nan 8.270 nan 0.000 0.428 334 F N -0.299 119.644 119.950 -0.011 0.000 2.186 334 F HA -0.153 4.376 4.527 0.003 0.000 0.299 334 F C 2.208 178.009 175.800 0.002 0.000 1.090 334 F CA 0.833 58.841 58.000 0.013 0.000 1.307 334 F CB -0.234 38.772 39.000 0.009 0.000 1.019 334 F HN -0.031 nan 8.300 nan 0.000 0.489 335 V N -0.943 119.023 119.914 0.087 0.000 2.453 335 V HA -0.269 3.853 4.120 0.003 0.000 0.247 335 V C 2.060 178.122 176.094 -0.054 0.000 1.048 335 V CA 1.442 63.682 62.300 -0.100 0.000 1.049 335 V CB -0.739 30.911 31.823 -0.288 0.000 0.672 335 V HN 0.282 nan 8.190 nan 0.000 0.457 336 F N 1.566 121.475 119.950 -0.068 0.000 2.259 336 F HA -0.091 4.437 4.527 0.002 0.000 0.298 336 F C 2.068 177.948 175.800 0.134 0.000 1.088 336 F CA 1.733 59.750 58.000 0.029 0.000 1.358 336 F CB -0.277 38.696 39.000 -0.045 0.000 1.040 336 F HN 0.278 nan 8.300 nan 0.000 0.505 337 D N 0.048 120.510 120.400 0.103 0.000 2.117 337 D HA -0.185 4.457 4.640 0.003 0.000 0.197 337 D C 2.237 178.566 176.300 0.048 0.000 0.987 337 D CA 1.479 55.578 54.000 0.164 0.000 0.829 337 D CB -0.213 40.667 40.800 0.133 0.000 0.961 337 D HN 0.265 nan 8.370 nan 0.000 0.460 338 A N -0.266 122.577 122.820 0.038 0.000 1.930 338 A HA -0.072 4.249 4.320 0.003 0.000 0.217 338 A C 2.460 180.050 177.584 0.011 0.000 1.175 338 A CA 1.315 53.388 52.037 0.061 0.000 0.627 338 A CB -0.720 18.370 19.000 0.150 0.000 0.815 338 A HN 0.221 nan 8.150 nan 0.000 0.443 339 V N 0.818 120.688 119.914 -0.073 0.000 2.407 339 V HA -0.233 3.889 4.120 0.003 0.000 0.248 339 V C 2.991 178.980 176.094 -0.174 0.000 1.055 339 V CA 2.400 64.645 62.300 -0.091 0.000 1.049 339 V CB -1.274 30.506 31.823 -0.071 0.000 0.662 339 V HN 0.860 nan 8.190 nan 0.000 0.455 340 T N -2.665 111.736 114.554 -0.255 0.000 2.821 340 T HA -0.194 4.158 4.350 0.003 0.000 0.267 340 T C 1.574 176.201 174.700 -0.121 0.000 1.046 340 T CA 1.409 63.401 62.100 -0.179 0.000 1.139 340 T CB -0.393 68.371 68.868 -0.173 0.000 0.871 340 T HN 0.406 nan 8.240 nan 0.000 0.454 341 D N 1.195 121.536 120.400 -0.098 0.000 2.144 341 D HA -0.039 4.603 4.640 0.003 0.000 0.199 341 D C 2.327 178.577 176.300 -0.083 0.000 0.984 341 D CA 0.770 54.726 54.000 -0.074 0.000 0.834 341 D CB -0.346 40.435 40.800 -0.032 0.000 0.955 341 D HN 0.304 nan 8.370 nan 0.000 0.465 342 V N 1.423 121.272 119.914 -0.108 0.000 2.343 342 V HA -0.218 3.904 4.120 0.003 0.000 0.247 342 V C 2.548 178.527 176.094 -0.192 0.000 1.051 342 V CA 1.113 63.300 62.300 -0.189 0.000 1.036 342 V CB -0.299 31.309 31.823 -0.358 0.000 0.654 342 V HN 0.191 nan 8.190 nan 0.000 0.451 343 I N -0.398 120.076 120.570 -0.159 0.000 2.315 343 I HA -0.213 3.959 4.170 0.003 0.000 0.248 343 I C 2.040 178.094 176.117 -0.106 0.000 1.117 343 I CA 1.626 62.853 61.300 -0.120 0.000 1.404 343 I CB -0.193 37.770 38.000 -0.062 0.000 1.071 343 I HN 0.249 nan 8.210 nan 0.000 0.419 344 I N 0.211 120.720 120.570 -0.101 0.000 3.334 344 I HA -0.121 4.051 4.170 0.003 0.000 0.282 344 I C 0.998 177.070 176.117 -0.076 0.000 1.313 344 I CA 0.657 61.901 61.300 -0.094 0.000 1.396 344 I CB -0.373 37.567 38.000 -0.099 0.000 1.054 344 I HN 0.111 nan 8.210 nan 0.000 0.495 345 K N 0.000 120.357 120.400 -0.072 0.000 2.780 345 K HA 0.000 4.322 4.320 0.003 0.000 0.191 345 K CA 0.000 56.257 56.287 -0.049 0.000 0.838 345 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 345 K HN 0.000 nan 8.250 nan 0.000 0.543