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 3jqy_1_C DATA FIRST_RESID 28 DATA SEQUENCE QDSFSVDDNG SGNVFVCGDL VNSKENKVQF NGNNNKLIIE DDVECRWLTV DATA SEQUENCE IFRGDNNYVR IHKNSKIKGD IVATKGSKVI IGRRTTIGAG FEVVTDKCNV DATA SEQUENCE TIGHDCMIAR DVILRASDGH PIFDIHSKKR INWAKDIIIS SYVWVGRNVS DATA SEQUENCE IMKGVSVGSG SVIGYGSIVT KDVPSMCAAA GNPAKIIKRN IIWARTDKAE DATA SEQUENCE LISDDKRCSS YHAKLT 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 28 Q HA 0.000 nan 4.340 nan 0.000 0.214 28 Q C 0.000 176.110 176.000 0.183 0.000 1.003 28 Q CA 0.000 55.840 55.803 0.062 0.000 1.022 28 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 29 D N 1.480 121.949 120.400 0.115 0.000 2.149 29 D HA -0.129 4.544 4.640 0.055 0.000 0.198 29 D C 1.785 178.138 176.300 0.090 0.000 0.990 29 D CA 2.163 56.213 54.000 0.084 0.000 0.839 29 D CB 0.209 41.034 40.800 0.041 0.000 0.948 29 D HN 0.310 nan 8.370 nan 0.000 0.460 30 S N -1.622 114.149 115.700 0.118 0.000 2.603 30 S HA 0.101 4.604 4.470 0.055 0.000 0.220 30 S C 0.410 174.962 174.600 -0.080 0.000 0.967 30 S CA -0.516 57.677 58.200 -0.011 0.000 0.920 30 S CB -0.427 62.734 63.200 -0.065 0.000 0.773 30 S HN 0.060 nan 8.310 nan 0.000 0.529 31 F N 2.698 122.671 119.950 0.038 0.000 2.458 31 F HA 0.518 5.078 4.527 0.055 0.000 0.336 31 F C 0.477 176.312 175.800 0.058 0.000 1.114 31 F CA -0.754 57.287 58.000 0.068 0.000 0.987 31 F CB 2.019 41.151 39.000 0.220 0.000 1.130 31 F HN 0.133 nan 8.300 nan 0.000 0.458 32 S N 3.045 118.839 115.700 0.156 0.000 2.442 32 S HA 0.757 5.260 4.470 0.055 0.000 0.297 32 S C -1.009 173.681 174.600 0.150 0.000 1.131 32 S CA -0.650 57.626 58.200 0.127 0.000 1.092 32 S CB 1.144 64.373 63.200 0.049 0.000 0.998 32 S HN 0.346 nan 8.310 nan 0.000 0.478 33 V N 3.218 123.228 119.914 0.161 0.000 2.417 33 V HA 0.439 4.592 4.120 0.055 0.000 0.291 33 V C -0.608 175.560 176.094 0.124 0.000 1.024 33 V CA -0.644 61.743 62.300 0.145 0.000 0.861 33 V CB 1.513 33.478 31.823 0.237 0.000 0.985 33 V HN 0.982 nan 8.190 nan 0.000 0.436 34 D N 3.142 123.598 120.400 0.094 0.000 2.460 34 D HA 0.248 4.921 4.640 0.055 0.000 0.232 34 D C -0.827 175.573 176.300 0.167 0.000 1.079 34 D CA -0.260 53.802 54.000 0.103 0.000 0.864 34 D CB 1.022 41.860 40.800 0.064 0.000 1.048 34 D HN 0.495 nan 8.370 nan 0.000 0.523 35 D N 2.890 123.408 120.400 0.198 0.000 2.359 35 D HA 0.207 4.880 4.640 0.055 0.000 0.230 35 D C -0.442 175.942 176.300 0.141 0.000 1.118 35 D CA -0.289 53.858 54.000 0.246 0.000 0.844 35 D CB 0.318 41.227 40.800 0.181 0.000 1.059 35 D HN 0.356 nan 8.370 nan 0.000 0.493 36 N N 2.032 120.822 118.700 0.151 0.000 2.389 36 N HA 0.413 5.186 4.740 0.055 0.000 0.260 36 N C 0.131 175.682 175.510 0.069 0.000 1.191 36 N CA -0.585 52.522 53.050 0.094 0.000 0.885 36 N CB 1.417 39.961 38.487 0.094 0.000 1.162 36 N HN 0.399 nan 8.380 nan 0.000 0.512 37 G N -0.528 108.297 108.800 0.041 0.000 2.619 37 G HA2 0.426 4.419 3.960 0.055 0.000 0.305 37 G HA3 0.426 4.419 3.960 0.055 0.000 0.305 37 G C -1.379 173.493 174.900 -0.046 0.000 1.330 37 G CA -0.586 44.516 45.100 0.003 0.000 0.789 37 G HN 0.089 nan 8.290 nan 0.000 0.487 38 S N -1.683 113.983 115.700 -0.057 0.000 2.593 38 S HA 0.616 5.119 4.470 0.055 0.000 0.297 38 S C 1.099 175.628 174.600 -0.118 0.000 1.112 38 S CA 0.603 58.758 58.200 -0.076 0.000 1.043 38 S CB 1.421 64.593 63.200 -0.046 0.000 1.054 38 S HN 2.710 nan 8.310 nan 0.000 0.516 39 G N 1.543 110.265 108.800 -0.130 0.000 2.168 39 G HA2 -0.237 3.756 3.960 0.055 0.000 0.257 39 G HA3 -0.237 3.756 3.960 0.055 0.000 0.257 39 G C -0.203 174.555 174.900 -0.236 0.000 0.997 39 G CA -0.036 44.977 45.100 -0.144 0.000 0.708 39 G HN 0.786 nan 8.290 nan 0.000 0.520 40 N N -0.134 118.339 118.700 -0.378 0.000 2.520 40 N HA 0.446 5.219 4.740 0.055 0.000 0.273 40 N C -0.041 175.098 175.510 -0.617 0.000 1.155 40 N CA 0.126 52.739 53.050 -0.728 0.000 0.967 40 N CB 1.969 39.647 38.487 -1.348 0.000 1.092 40 N HN 0.122 nan 8.380 nan 0.000 0.457 41 V N 2.963 122.570 119.914 -0.513 0.000 2.540 41 V HA 0.413 4.566 4.120 0.055 0.000 0.302 41 V C -0.815 175.287 176.094 0.013 0.000 1.035 41 V CA -0.827 61.350 62.300 -0.205 0.000 0.873 41 V CB 1.605 33.366 31.823 -0.104 0.000 0.992 41 V HN 0.465 nan 8.190 nan 0.000 0.428 42 F N 5.654 125.566 119.950 -0.063 0.000 2.500 42 F HA 0.709 5.269 4.527 0.056 0.000 0.349 42 F C -0.715 175.051 175.800 -0.057 0.000 1.127 42 F CA -1.404 56.605 58.000 0.014 0.000 0.998 42 F CB 1.534 40.598 39.000 0.106 0.000 1.237 42 F HN 0.237 nan 8.300 nan 0.000 0.439 43 V N 6.006 125.921 119.914 0.001 0.000 2.370 43 V HA 0.410 4.563 4.120 0.055 0.000 0.283 43 V C -0.440 175.464 176.094 -0.317 0.000 1.023 43 V CA -0.596 61.583 62.300 -0.202 0.000 0.857 43 V CB 1.261 33.040 31.823 -0.074 0.000 0.985 43 V HN 0.909 nan 8.190 nan 0.000 0.443 44 C N 4.719 123.729 119.300 -0.483 0.000 2.431 44 C HA 0.831 5.325 4.460 0.055 0.000 0.321 44 C C 0.897 175.754 174.990 -0.222 0.000 1.202 44 C CA -0.139 58.627 59.018 -0.419 0.000 1.398 44 C CB 0.367 27.630 27.740 -0.795 0.000 2.047 44 C HN 1.052 nan 8.230 nan 0.000 0.465 45 G N 3.044 111.777 108.800 -0.112 0.000 2.508 45 G HA2 0.294 4.288 3.960 0.055 0.000 0.278 45 G HA3 0.294 4.288 3.960 0.055 0.000 0.278 45 G C -0.500 174.375 174.900 -0.042 0.000 1.389 45 G CA -0.168 44.893 45.100 -0.064 0.000 1.050 45 G HN 0.787 nan 8.290 nan 0.000 0.522 46 D N 1.038 121.427 120.400 -0.019 0.000 2.402 46 D HA 0.190 4.863 4.640 0.055 0.000 0.235 46 D C 0.696 177.007 176.300 0.018 0.000 1.226 46 D CA 0.301 54.299 54.000 -0.004 0.000 0.918 46 D CB 0.828 41.626 40.800 -0.004 0.000 1.043 46 D HN 0.077 nan 8.370 nan 0.000 0.506 47 L N 1.157 122.400 121.223 0.034 0.000 2.466 47 L HA 0.341 4.714 4.340 0.055 0.000 0.257 47 L C 0.536 177.431 176.870 0.043 0.000 1.189 47 L CA -0.537 54.339 54.840 0.059 0.000 0.813 47 L CB 0.914 43.036 42.059 0.106 0.000 1.118 47 L HN 0.043 nan 8.230 nan 0.000 0.471 48 V N 1.829 121.770 119.914 0.044 0.000 2.656 48 V HA 0.296 4.449 4.120 0.055 0.000 0.307 48 V C 0.197 176.306 176.094 0.025 0.000 1.051 48 V CA -0.404 61.914 62.300 0.030 0.000 0.893 48 V CB 1.428 33.269 31.823 0.030 0.000 0.999 48 V HN 0.957 nan 8.190 nan 0.000 0.426 49 N N 3.823 122.531 118.700 0.013 0.000 2.716 49 N HA -0.178 4.595 4.740 0.055 0.000 0.250 49 N C -0.399 175.100 175.510 -0.019 0.000 1.033 49 N CA 1.333 54.384 53.050 0.002 0.000 0.727 49 N CB -0.861 37.635 38.487 0.015 0.000 0.950 49 N HN 0.735 nan 8.380 nan 0.000 0.541 50 S N 0.133 115.816 115.700 -0.029 0.000 2.549 50 S HA 0.751 5.254 4.470 0.055 0.000 0.297 50 S C -0.073 174.430 174.600 -0.162 0.000 1.115 50 S CA -0.644 57.514 58.200 -0.071 0.000 1.059 50 S CB 2.079 65.280 63.200 0.002 0.000 1.046 50 S HN 0.499 nan 8.310 nan 0.000 0.506 51 K N 0.241 120.454 120.400 -0.311 0.000 2.587 51 K HA 0.393 4.746 4.320 0.055 0.000 0.276 51 K C -1.379 174.797 176.600 -0.708 0.000 0.956 51 K CA -0.809 55.208 56.287 -0.451 0.000 0.857 51 K CB 0.781 32.995 32.500 -0.476 0.000 1.431 51 K HN 0.317 nan 8.250 nan 0.000 0.420 52 E N 0.135 119.955 120.200 -0.634 0.000 2.297 52 E HA -0.209 4.174 4.350 0.055 0.000 0.228 52 E C -1.295 174.963 176.600 -0.570 0.000 1.213 52 E CA 0.996 56.993 56.400 -0.671 0.000 0.712 52 E CB -1.775 27.200 29.700 -1.209 0.000 1.202 52 E HN 0.757 nan 8.360 nan 0.000 0.376 53 N N 0.616 118.959 118.700 -0.595 0.000 2.466 53 N HA 0.497 5.270 4.740 0.055 0.000 0.294 53 N C -0.287 174.936 175.510 -0.478 0.000 1.129 53 N CA -0.478 52.134 53.050 -0.730 0.000 0.931 53 N CB 1.435 38.928 38.487 -1.656 0.000 1.193 53 N HN -0.023 nan 8.380 nan 0.000 0.500 54 K N 0.603 120.843 120.400 -0.267 0.000 2.498 54 K HA 0.621 4.974 4.320 0.055 0.000 0.254 54 K C -1.620 174.983 176.600 0.004 0.000 0.933 54 K CA -0.806 55.444 56.287 -0.062 0.000 0.806 54 K CB 2.626 35.095 32.500 -0.052 0.000 1.301 54 K HN 0.123 nan 8.250 nan 0.000 0.432 55 V N 2.237 122.151 119.914 -0.001 0.000 2.709 55 V HA 0.326 4.479 4.120 0.055 0.000 0.308 55 V C -1.067 174.919 176.094 -0.180 0.000 1.062 55 V CA -0.850 61.353 62.300 -0.161 0.000 0.901 55 V CB 2.020 33.614 31.823 -0.381 0.000 1.003 55 V HN 0.699 nan 8.190 nan 0.000 0.425 56 Q N 3.352 123.038 119.800 -0.190 0.000 2.325 56 Q HA 0.539 4.912 4.340 0.055 0.000 0.270 56 Q C -1.663 174.292 176.000 -0.076 0.000 1.020 56 Q CA -0.486 55.262 55.803 -0.092 0.000 0.785 56 Q CB 2.551 31.278 28.738 -0.019 0.000 1.259 56 Q HN 0.645 nan 8.270 nan 0.000 0.452 57 F N 2.427 122.449 119.950 0.119 0.000 2.329 57 F HA 0.254 4.814 4.527 0.055 0.000 0.362 57 F C 0.180 176.024 175.800 0.072 0.000 1.113 57 F CA -0.808 57.245 58.000 0.088 0.000 1.212 57 F CB 0.478 39.453 39.000 -0.040 0.000 1.509 57 F HN 0.339 nan 8.300 nan 0.000 0.546 58 N N 2.930 121.781 118.700 0.252 0.000 3.324 58 N HA 0.469 5.242 4.740 0.055 0.000 0.302 58 N C 0.459 176.057 175.510 0.146 0.000 1.360 58 N CA -0.107 53.039 53.050 0.160 0.000 1.190 58 N CB 0.982 39.535 38.487 0.110 0.000 1.462 58 N HN 0.751 nan 8.380 nan 0.000 0.532 59 G N 0.126 109.009 108.800 0.138 0.000 2.327 59 G HA2 0.110 4.104 3.960 0.055 0.000 0.291 59 G HA3 0.110 4.104 3.960 0.055 0.000 0.291 59 G C -1.687 173.245 174.900 0.053 0.000 1.290 59 G CA -0.962 44.196 45.100 0.097 0.000 0.857 59 G HN 0.336 nan 8.290 nan 0.000 0.520 60 N N -0.385 118.328 118.700 0.021 0.000 2.362 60 N HA 0.537 5.310 4.740 0.055 0.000 0.299 60 N C -0.194 175.284 175.510 -0.054 0.000 1.170 60 N CA -0.735 52.294 53.050 -0.034 0.000 0.825 60 N CB 1.426 39.900 38.487 -0.022 0.000 1.299 60 N HN 0.775 nan 8.380 nan 0.000 0.502 61 N N -0.463 118.172 118.700 -0.108 0.000 2.740 61 N HA -0.216 4.557 4.740 0.055 0.000 0.248 61 N C -1.508 173.945 175.510 -0.094 0.000 1.062 61 N CA 0.317 53.310 53.050 -0.096 0.000 0.704 61 N CB -1.348 37.115 38.487 -0.041 0.000 0.968 61 N HN 0.577 nan 8.380 nan 0.000 0.547 62 N N 0.596 119.173 118.700 -0.206 0.000 2.492 62 N HA 0.442 5.215 4.740 0.055 0.000 0.289 62 N C -0.712 174.610 175.510 -0.313 0.000 1.133 62 N CA -0.343 52.557 53.050 -0.249 0.000 0.961 62 N CB 1.103 39.349 38.487 -0.401 0.000 1.186 62 N HN 0.093 nan 8.380 nan 0.000 0.493 63 K N 1.262 121.557 120.400 -0.176 0.000 2.397 63 K HA 0.455 4.808 4.320 0.055 0.000 0.253 63 K C -1.603 174.957 176.600 -0.065 0.000 0.932 63 K CA -0.817 55.416 56.287 -0.090 0.000 0.795 63 K CB 2.033 34.574 32.500 0.068 0.000 1.159 63 K HN 0.231 nan 8.250 nan 0.000 0.424 64 L N 4.182 125.441 121.223 0.059 0.000 2.325 64 L HA 0.549 4.922 4.340 0.055 0.000 0.281 64 L C -1.617 175.335 176.870 0.136 0.000 1.004 64 L CA -0.561 54.364 54.840 0.142 0.000 0.823 64 L CB 1.060 43.188 42.059 0.116 0.000 1.236 64 L HN 0.525 nan 8.230 nan 0.000 0.415 65 I N 6.414 126.975 120.570 -0.014 0.000 2.436 65 I HA 0.489 4.692 4.170 0.055 0.000 0.289 65 I C -0.620 175.498 176.117 0.001 0.000 1.010 65 I CA -0.114 61.183 61.300 -0.005 0.000 1.098 65 I CB 1.772 39.713 38.000 -0.097 0.000 1.266 65 I HN 0.432 nan 8.210 nan 0.000 0.434 66 I N 5.478 126.075 120.570 0.044 0.000 2.418 66 I HA 0.389 4.592 4.170 0.055 0.000 0.287 66 I C 0.124 176.242 176.117 0.002 0.000 1.008 66 I CA -0.642 60.683 61.300 0.041 0.000 1.104 66 I CB 1.498 39.563 38.000 0.109 0.000 1.264 66 I HN 0.581 nan 8.210 nan 0.000 0.438 67 E N 3.771 123.969 120.200 -0.002 0.000 2.385 67 E HA 0.160 4.543 4.350 0.055 0.000 0.254 67 E C -0.796 175.817 176.600 0.022 0.000 1.228 67 E CA -0.801 55.599 56.400 -0.000 0.000 0.956 67 E CB 0.733 30.436 29.700 0.005 0.000 1.116 67 E HN 0.410 nan 8.360 nan 0.000 0.507 68 D N 1.403 121.815 120.400 0.020 0.000 2.423 68 D HA -0.029 4.644 4.640 0.055 0.000 0.238 68 D C -0.188 176.136 176.300 0.039 0.000 1.142 68 D CA 0.662 54.675 54.000 0.023 0.000 0.884 68 D CB 0.299 41.110 40.800 0.018 0.000 1.199 68 D HN 0.369 nan 8.370 nan 0.000 0.438 69 D N -0.418 120.005 120.400 0.038 0.000 2.945 69 D HA -0.159 4.514 4.640 0.055 0.000 0.225 69 D C -0.418 175.916 176.300 0.056 0.000 1.158 69 D CA 0.399 54.425 54.000 0.043 0.000 0.805 69 D CB -1.140 39.683 40.800 0.038 0.000 1.098 69 D HN 0.070 nan 8.370 nan 0.000 0.426 70 V N 0.827 120.781 119.914 0.067 0.000 2.546 70 V HA 0.150 4.303 4.120 0.055 0.000 0.284 70 V C 0.826 176.968 176.094 0.080 0.000 1.050 70 V CA -0.201 62.147 62.300 0.081 0.000 0.981 70 V CB 1.935 33.817 31.823 0.098 0.000 0.990 70 V HN 0.067 nan 8.190 nan 0.000 0.474 71 E N 3.653 123.895 120.200 0.070 0.000 2.081 71 E HA 0.329 4.713 4.350 0.055 0.000 0.276 71 E C -1.416 175.222 176.600 0.063 0.000 0.950 71 E CA -0.486 55.949 56.400 0.059 0.000 0.776 71 E CB 0.874 30.602 29.700 0.046 0.000 1.094 71 E HN 0.761 nan 8.360 nan 0.000 0.402 72 C N 5.225 124.562 119.300 0.062 0.000 2.298 72 C HA 0.534 5.028 4.460 0.055 0.000 0.323 72 C C -0.167 174.784 174.990 -0.065 0.000 1.284 72 C CA -0.715 58.325 59.018 0.037 0.000 1.577 72 C CB -0.052 27.750 27.740 0.103 0.000 2.249 72 C HN 0.715 nan 8.230 nan 0.000 0.497 73 R N 2.406 122.892 120.500 -0.023 0.000 2.502 73 R HA 0.288 4.661 4.340 0.055 0.000 0.300 73 R C -0.579 175.809 176.300 0.146 0.000 0.984 73 R CA -0.581 55.488 56.100 -0.052 0.000 0.882 73 R CB 0.878 31.249 30.300 0.119 0.000 1.180 73 R HN 0.906 nan 8.270 nan 0.000 0.444 74 W N 3.058 124.299 121.300 -0.099 0.000 5.770 74 W HA -0.239 4.454 4.660 0.055 0.000 0.389 74 W C -0.637 175.834 176.519 -0.080 0.000 1.469 74 W CA 0.212 57.503 57.345 -0.090 0.000 0.975 74 W CB -1.150 28.279 29.460 -0.052 0.000 2.622 74 W HN 0.362 nan 8.180 nan 0.000 1.500 75 L N 1.090 122.307 121.223 -0.010 0.000 2.305 75 L HA 0.564 4.938 4.340 0.055 0.000 0.281 75 L C 0.534 177.378 176.870 -0.045 0.000 1.085 75 L CA 0.804 55.646 54.840 0.004 0.000 0.813 75 L CB 1.382 43.444 42.059 0.004 0.000 1.157 75 L HN -0.051 nan 8.230 nan 0.000 0.436 76 T N 4.782 119.334 114.554 -0.003 0.000 2.812 76 T HA 0.597 4.980 4.350 0.055 0.000 0.282 76 T C -0.896 173.766 174.700 -0.064 0.000 0.990 76 T CA -0.399 61.680 62.100 -0.036 0.000 0.960 76 T CB 1.363 70.214 68.868 -0.029 0.000 0.948 76 T HN 0.362 nan 8.240 nan 0.000 0.438 77 V N 5.251 125.103 119.914 -0.104 0.000 2.378 77 V HA 0.503 4.656 4.120 0.055 0.000 0.288 77 V C -0.523 175.380 176.094 -0.319 0.000 1.016 77 V CA -0.920 61.239 62.300 -0.236 0.000 0.840 77 V CB 1.354 33.023 31.823 -0.256 0.000 0.994 77 V HN 0.730 nan 8.190 nan 0.000 0.431 78 I N 4.886 125.240 120.570 -0.360 0.000 2.378 78 I HA 0.494 4.697 4.170 0.055 0.000 0.291 78 I C -0.663 175.224 176.117 -0.382 0.000 0.992 78 I CA -0.483 60.657 61.300 -0.266 0.000 1.154 78 I CB 1.421 39.333 38.000 -0.147 0.000 1.315 78 I HN 0.409 nan 8.210 nan 0.000 0.448 79 F N 5.422 125.317 119.950 -0.093 0.000 2.411 79 F HA 0.498 5.058 4.527 0.055 0.000 0.352 79 F C 0.665 176.482 175.800 0.029 0.000 1.123 79 F CA -0.583 57.415 58.000 -0.003 0.000 1.044 79 F CB 1.156 40.209 39.000 0.087 0.000 1.135 79 F HN 0.226 nan 8.300 nan 0.000 0.461 80 R N 2.440 123.038 120.500 0.165 0.000 2.343 80 R HA 0.650 5.023 4.340 0.055 0.000 0.320 80 R C 0.385 176.760 176.300 0.126 0.000 0.956 80 R CA -0.448 55.721 56.100 0.116 0.000 0.836 80 R CB 1.526 31.857 30.300 0.052 0.000 1.151 80 R HN 0.910 nan 8.270 nan 0.000 0.450 81 G N 2.744 111.614 108.800 0.117 0.000 2.584 81 G HA2 -0.229 3.764 3.960 0.055 0.000 0.229 81 G HA3 -0.229 3.764 3.960 0.055 0.000 0.229 81 G C -1.125 173.844 174.900 0.116 0.000 1.320 81 G CA -0.537 44.622 45.100 0.099 0.000 0.891 81 G HN 0.539 nan 8.290 nan 0.000 0.573 82 D N 1.048 121.503 120.400 0.092 0.000 2.299 82 D HA 0.570 5.243 4.640 0.055 0.000 0.243 82 D C 0.752 177.105 176.300 0.089 0.000 0.982 82 D CA -0.132 53.913 54.000 0.076 0.000 0.924 82 D CB 0.851 41.678 40.800 0.045 0.000 1.238 82 D HN 0.595 nan 8.370 nan 0.000 0.484 83 N N 0.695 119.439 118.700 0.074 0.000 2.747 83 N HA -0.167 4.606 4.740 0.055 0.000 0.249 83 N C -0.743 174.855 175.510 0.147 0.000 1.107 83 N CA 0.464 53.565 53.050 0.084 0.000 0.707 83 N CB -1.214 37.308 38.487 0.058 0.000 1.054 83 N HN 0.455 nan 8.380 nan 0.000 0.555 84 N N 0.154 118.983 118.700 0.215 0.000 2.515 84 N HA 0.328 5.102 4.740 0.055 0.000 0.279 84 N C -0.534 175.230 175.510 0.424 0.000 1.164 84 N CA 0.055 53.308 53.050 0.339 0.000 0.982 84 N CB 1.052 39.851 38.487 0.519 0.000 1.170 84 N HN 0.231 nan 8.380 nan 0.000 0.474 85 Y N 0.356 120.824 120.300 0.280 0.000 2.386 85 Y HA 0.388 4.971 4.550 0.055 0.000 0.334 85 Y C -1.441 174.617 175.900 0.264 0.000 1.002 85 Y CA -0.632 57.619 58.100 0.251 0.000 1.068 85 Y CB 1.123 39.668 38.460 0.142 0.000 1.203 85 Y HN 0.151 nan 8.280 nan 0.000 0.443 86 V N 7.208 127.104 119.914 -0.031 0.000 2.531 86 V HA 0.589 4.742 4.120 0.055 0.000 0.301 86 V C -0.856 175.093 176.094 -0.243 0.000 1.034 86 V CA -0.818 61.456 62.300 -0.044 0.000 0.865 86 V CB 1.808 33.648 31.823 0.029 0.000 0.995 86 V HN 0.740 nan 8.190 nan 0.000 0.424 87 R N 4.623 125.035 120.500 -0.146 0.000 2.532 87 R HA 0.731 5.105 4.340 0.055 0.000 0.297 87 R C -1.683 174.613 176.300 -0.006 0.000 0.984 87 R CA -0.598 55.417 56.100 -0.140 0.000 0.884 87 R CB 1.622 31.845 30.300 -0.128 0.000 1.182 87 R HN 0.727 nan 8.270 nan 0.000 0.442 88 I N 4.223 124.781 120.570 -0.020 0.000 2.382 88 I HA 0.288 4.491 4.170 0.055 0.000 0.286 88 I C -0.293 175.843 176.117 0.032 0.000 1.002 88 I CA -0.850 60.490 61.300 0.066 0.000 1.135 88 I CB 1.512 39.565 38.000 0.088 0.000 1.288 88 I HN 0.646 nan 8.210 nan 0.000 0.448 89 H N 4.409 123.545 119.070 0.109 0.000 2.597 89 H HA 0.215 4.804 4.556 0.055 0.000 0.370 89 H C 0.002 175.389 175.328 0.098 0.000 1.281 89 H CA -0.411 55.707 56.048 0.116 0.000 1.422 89 H CB 0.677 30.538 29.762 0.165 0.000 1.524 89 H HN 0.457 nan 8.280 nan 0.000 0.607 90 K N 0.577 121.105 120.400 0.213 0.000 2.469 90 K HA -0.031 4.323 4.320 0.055 0.000 0.274 90 K C -0.334 176.337 176.600 0.120 0.000 0.983 90 K CA 0.303 56.666 56.287 0.128 0.000 0.974 90 K CB 0.151 32.709 32.500 0.097 0.000 0.913 90 K HN 0.844 nan 8.250 nan 0.000 0.493 91 N N -0.945 117.809 118.700 0.089 0.000 2.800 91 N HA -0.250 4.523 4.740 0.055 0.000 0.250 91 N C -0.964 174.597 175.510 0.085 0.000 1.078 91 N CA 1.054 54.151 53.050 0.078 0.000 0.804 91 N CB -1.096 37.433 38.487 0.070 0.000 1.135 91 N HN 0.826 nan 8.380 nan 0.000 0.565 92 S N -0.224 115.533 115.700 0.095 0.000 2.693 92 S HA 0.625 5.128 4.470 0.055 0.000 0.276 92 S C -0.177 174.461 174.600 0.062 0.000 1.192 92 S CA -0.618 57.633 58.200 0.084 0.000 0.994 92 S CB 2.354 65.613 63.200 0.098 0.000 1.012 92 S HN 0.163 nan 8.310 nan 0.000 0.550 93 K N 0.586 121.010 120.400 0.039 0.000 2.426 93 K HA 0.646 4.999 4.320 0.055 0.000 0.254 93 K C -1.319 175.281 176.600 -0.000 0.000 0.936 93 K CA -0.401 55.904 56.287 0.030 0.000 0.801 93 K CB 1.971 34.488 32.500 0.027 0.000 1.139 93 K HN 0.703 nan 8.250 nan 0.000 0.424 94 I N 1.748 122.327 120.570 0.016 0.000 2.802 94 I HA 0.431 4.634 4.170 0.055 0.000 0.298 94 I C -1.687 174.455 176.117 0.042 0.000 1.176 94 I CA -0.545 60.748 61.300 -0.011 0.000 1.025 94 I CB 1.780 39.780 38.000 0.000 0.000 1.243 94 I HN 0.545 nan 8.210 nan 0.000 0.424 95 K N 4.162 124.594 120.400 0.052 0.000 2.495 95 K HA 0.860 5.213 4.320 0.055 0.000 0.268 95 K C -0.443 176.270 176.600 0.189 0.000 1.008 95 K CA -0.444 55.918 56.287 0.125 0.000 0.882 95 K CB 2.139 34.715 32.500 0.126 0.000 1.443 95 K HN 0.972 nan 8.250 nan 0.000 0.447 96 G N 0.950 109.860 108.800 0.184 0.000 2.451 96 G HA2 -0.140 3.853 3.960 0.055 0.000 0.208 96 G HA3 -0.140 3.853 3.960 0.055 0.000 0.208 96 G C -1.769 173.203 174.900 0.120 0.000 1.248 96 G CA -0.702 44.508 45.100 0.185 0.000 0.989 96 G HN 0.581 nan 8.290 nan 0.000 0.559 97 D N -0.072 120.359 120.400 0.052 0.000 2.696 97 D HA 0.641 5.314 4.640 0.055 0.000 0.251 97 D C -0.265 175.964 176.300 -0.118 0.000 1.188 97 D CA -0.239 53.737 54.000 -0.039 0.000 0.876 97 D CB 1.849 42.607 40.800 -0.070 0.000 1.334 97 D HN 0.550 nan 8.370 nan 0.000 0.540 98 I N 2.265 122.771 120.570 -0.107 0.000 2.389 98 I HA 0.385 4.588 4.170 0.055 0.000 0.288 98 I C -0.804 175.181 176.117 -0.220 0.000 0.999 98 I CA -1.011 60.196 61.300 -0.156 0.000 1.129 98 I CB 1.744 39.687 38.000 -0.095 0.000 1.288 98 I HN 0.055 nan 8.210 nan 0.000 0.444 99 V N 5.779 125.568 119.914 -0.208 0.000 2.350 99 V HA 0.573 4.726 4.120 0.055 0.000 0.285 99 V C 0.245 176.226 176.094 -0.188 0.000 1.014 99 V CA -0.589 61.585 62.300 -0.210 0.000 0.831 99 V CB 1.455 33.189 31.823 -0.148 0.000 1.000 99 V HN 0.801 nan 8.190 nan 0.000 0.433 100 A N 3.673 126.343 122.820 -0.250 0.000 2.249 100 A HA 0.779 5.132 4.320 0.055 0.000 0.314 100 A C 0.140 177.712 177.584 -0.020 0.000 1.290 100 A CA -0.306 51.651 52.037 -0.133 0.000 0.893 100 A CB 0.575 19.468 19.000 -0.179 0.000 1.165 100 A HN 0.696 nan 8.150 nan 0.000 0.530 101 T N 2.238 116.800 114.554 0.014 0.000 2.824 101 T HA 0.447 4.830 4.350 0.055 0.000 0.282 101 T C -0.219 174.518 174.700 0.062 0.000 0.993 101 T CA -0.572 61.551 62.100 0.038 0.000 0.967 101 T CB 0.955 69.827 68.868 0.007 0.000 0.960 101 T HN 0.695 nan 8.240 nan 0.000 0.441 102 K N 1.886 122.332 120.400 0.078 0.000 3.148 102 K HA -0.165 4.188 4.320 0.055 0.000 0.267 102 K C 0.688 177.332 176.600 0.073 0.000 0.996 102 K CA 0.734 57.065 56.287 0.072 0.000 0.737 102 K CB -1.620 30.916 32.500 0.061 0.000 1.308 102 K HN 1.287 nan 8.250 nan 0.000 0.470 103 G N -0.462 108.395 108.800 0.096 0.000 2.255 103 G HA2 -0.257 3.736 3.960 0.055 0.000 0.239 103 G HA3 -0.257 3.736 3.960 0.055 0.000 0.239 103 G C -0.148 174.808 174.900 0.093 0.000 1.083 103 G CA 0.060 45.216 45.100 0.093 0.000 0.826 103 G HN 0.339 nan 8.290 nan 0.000 0.493 104 S N -0.613 115.154 115.700 0.113 0.000 2.651 104 S HA 0.739 5.243 4.470 0.055 0.000 0.291 104 S C 0.183 174.874 174.600 0.152 0.000 1.141 104 S CA -0.517 57.744 58.200 0.101 0.000 1.027 104 S CB 2.109 65.350 63.200 0.068 0.000 1.043 104 S HN 0.631 nan 8.310 nan 0.000 0.530 105 K N 1.470 121.955 120.400 0.141 0.000 2.426 105 K HA 0.612 4.965 4.320 0.055 0.000 0.254 105 K C -1.904 174.796 176.600 0.167 0.000 0.936 105 K CA -0.526 55.888 56.287 0.212 0.000 0.801 105 K CB 1.118 33.736 32.500 0.196 0.000 1.139 105 K HN 0.394 nan 8.250 nan 0.000 0.424 106 V N 5.942 125.961 119.914 0.176 0.000 2.444 106 V HA 0.473 4.627 4.120 0.055 0.000 0.294 106 V C -0.675 175.517 176.094 0.163 0.000 1.022 106 V CA -0.886 61.490 62.300 0.128 0.000 0.850 106 V CB 1.417 33.278 31.823 0.063 0.000 0.992 106 V HN 0.678 nan 8.190 nan 0.000 0.426 107 I N 5.964 126.638 120.570 0.173 0.000 2.466 107 I HA 0.522 4.725 4.170 0.055 0.000 0.289 107 I C -0.671 175.554 176.117 0.180 0.000 1.026 107 I CA -0.657 60.770 61.300 0.212 0.000 1.078 107 I CB 2.033 40.180 38.000 0.245 0.000 1.249 107 I HN 0.341 nan 8.210 nan 0.000 0.429 108 I N 4.811 125.508 120.570 0.212 0.000 2.389 108 I HA 0.440 4.643 4.170 0.055 0.000 0.288 108 I C 0.882 177.142 176.117 0.238 0.000 0.999 108 I CA -0.302 61.097 61.300 0.166 0.000 1.129 108 I CB 1.283 39.356 38.000 0.123 0.000 1.288 108 I HN 0.600 nan 8.210 nan 0.000 0.444 109 G N 6.213 115.077 108.800 0.106 0.000 2.611 109 G HA2 0.341 4.335 3.960 0.055 0.000 0.273 109 G HA3 0.341 4.335 3.960 0.055 0.000 0.273 109 G C 0.134 175.216 174.900 0.303 0.000 1.305 109 G CA -0.644 44.522 45.100 0.111 0.000 1.010 109 G HN 0.555 nan 8.290 nan 0.000 0.509 110 R N -0.575 120.212 120.500 0.479 0.000 2.539 110 R HA 0.307 4.680 4.340 0.055 0.000 0.275 110 R C 0.487 176.918 176.300 0.218 0.000 1.077 110 R CA -0.205 56.055 56.100 0.267 0.000 1.097 110 R CB 0.487 30.848 30.300 0.100 0.000 1.018 110 R HN 0.688 nan 8.270 nan 0.000 0.483 111 R N -0.791 119.803 120.500 0.156 0.000 3.758 111 R HA -0.174 4.199 4.340 0.055 0.000 0.299 111 R C -0.574 175.811 176.300 0.143 0.000 1.182 111 R CA 0.966 57.147 56.100 0.136 0.000 0.809 111 R CB -2.050 28.332 30.300 0.137 0.000 1.249 111 R HN 0.575 nan 8.270 nan 0.000 0.497 112 T N 0.955 115.586 114.554 0.128 0.000 2.875 112 T HA 0.385 4.768 4.350 0.055 0.000 0.284 112 T C 0.516 175.238 174.700 0.036 0.000 0.995 112 T CA -0.061 62.092 62.100 0.089 0.000 1.060 112 T CB 1.549 70.459 68.868 0.070 0.000 0.967 112 T HN 0.273 nan 8.240 nan 0.000 0.476 113 T N 1.218 115.778 114.554 0.010 0.000 2.829 113 T HA 0.779 5.163 4.350 0.055 0.000 0.280 113 T C -0.511 174.137 174.700 -0.088 0.000 0.999 113 T CA -0.785 61.302 62.100 -0.023 0.000 0.983 113 T CB 0.491 69.358 68.868 -0.001 0.000 0.968 113 T HN 0.438 nan 8.240 nan 0.000 0.446 114 I N 2.176 122.670 120.570 -0.128 0.000 2.499 114 I HA 0.555 4.758 4.170 0.055 0.000 0.288 114 I C 0.835 176.878 176.117 -0.123 0.000 1.048 114 I CA -1.032 60.128 61.300 -0.233 0.000 1.062 114 I CB 2.149 39.830 38.000 -0.532 0.000 1.238 114 I HN 0.947 nan 8.210 nan 0.000 0.426 115 G N 3.615 112.376 108.800 -0.066 0.000 2.528 115 G HA2 0.612 4.605 3.960 0.055 0.000 0.289 115 G HA3 0.612 4.605 3.960 0.055 0.000 0.289 115 G C 0.002 174.928 174.900 0.045 0.000 1.192 115 G CA -0.462 44.639 45.100 0.002 0.000 0.921 115 G HN 0.794 nan 8.290 nan 0.000 0.512 116 A N -1.053 121.794 122.820 0.044 0.000 2.555 116 A HA 0.495 4.848 4.320 0.055 0.000 0.233 116 A C 1.641 179.264 177.584 0.065 0.000 1.060 116 A CA 1.397 53.463 52.037 0.049 0.000 0.759 116 A CB -0.347 18.652 19.000 -0.002 0.000 0.995 116 A HN 2.612 nan 8.150 nan 0.000 0.506 117 G N 0.002 108.845 108.800 0.072 0.000 2.175 117 G HA2 -0.196 3.797 3.960 0.055 0.000 0.244 117 G HA3 -0.196 3.797 3.960 0.055 0.000 0.244 117 G C 0.113 175.074 174.900 0.101 0.000 0.982 117 G CA 0.237 45.370 45.100 0.055 0.000 0.641 117 G HN 1.518 nan 8.290 nan 0.000 0.527 118 F N 2.114 122.053 119.950 -0.018 0.000 2.572 118 F HA 0.536 5.096 4.527 0.056 0.000 0.370 118 F C 0.458 176.241 175.800 -0.027 0.000 1.103 118 F CA 0.256 58.244 58.000 -0.020 0.000 1.286 118 F CB 0.729 39.726 39.000 -0.006 0.000 1.105 118 F HN 0.259 nan 8.300 nan 0.000 0.583 119 E N 4.558 124.366 120.200 -0.653 0.000 2.308 119 E HA 0.542 4.925 4.350 0.055 0.000 0.275 119 E C -2.022 174.132 176.600 -0.744 0.000 0.890 119 E CA -0.804 55.255 56.400 -0.570 0.000 0.754 119 E CB 2.008 31.541 29.700 -0.279 0.000 1.207 119 E HN 0.460 nan 8.360 nan 0.000 0.426 120 V N 4.140 123.709 119.914 -0.573 0.000 2.487 120 V HA 0.418 4.571 4.120 0.055 0.000 0.298 120 V C -0.561 175.394 176.094 -0.232 0.000 1.028 120 V CA -0.721 61.343 62.300 -0.392 0.000 0.860 120 V CB 1.735 33.370 31.823 -0.313 0.000 0.991 120 V HN 0.494 nan 8.190 nan 0.000 0.427 121 V N 4.434 124.244 119.914 -0.173 0.000 2.448 121 V HA 0.793 4.946 4.120 0.055 0.000 0.295 121 V C 0.171 176.212 176.094 -0.089 0.000 1.025 121 V CA -0.288 61.936 62.300 -0.127 0.000 0.859 121 V CB 2.020 33.772 31.823 -0.119 0.000 0.988 121 V HN 1.045 nan 8.190 nan 0.000 0.431 122 T N -0.149 114.364 114.554 -0.068 0.000 2.865 122 T HA 0.764 5.147 4.350 0.055 0.000 0.294 122 T C -1.499 173.191 174.700 -0.016 0.000 1.119 122 T CA -0.681 61.399 62.100 -0.034 0.000 1.007 122 T CB 2.543 71.398 68.868 -0.021 0.000 1.225 122 T HN 0.557 nan 8.240 nan 0.000 0.515 123 D N 0.563 120.969 120.400 0.010 0.000 2.312 123 D HA 0.193 4.866 4.640 0.055 0.000 0.229 123 D C -0.365 175.967 176.300 0.053 0.000 1.337 123 D CA -0.342 53.677 54.000 0.032 0.000 0.964 123 D CB 0.723 41.543 40.800 0.034 0.000 1.456 123 D HN 0.687 nan 8.370 nan 0.000 0.547 124 K N 1.721 122.151 120.400 0.050 0.000 3.156 124 K HA -0.178 4.175 4.320 0.055 0.000 0.266 124 K C -0.536 176.086 176.600 0.036 0.000 0.966 124 K CA 1.142 57.456 56.287 0.044 0.000 0.719 124 K CB -2.154 30.369 32.500 0.038 0.000 1.333 124 K HN 0.686 nan 8.250 nan 0.000 0.468 125 C N -2.354 116.970 119.300 0.039 0.000 3.335 125 C HA 0.703 5.196 4.460 0.055 0.000 0.356 125 C C -0.722 174.293 174.990 0.041 0.000 1.570 125 C CA -1.261 57.778 59.018 0.034 0.000 1.271 125 C CB 1.770 29.530 27.740 0.033 0.000 1.873 125 C HN 0.372 nan 8.230 nan 0.000 0.439 126 N N 0.023 118.747 118.700 0.039 0.000 2.321 126 N HA 0.722 5.495 4.740 0.055 0.000 0.299 126 N C -1.476 174.061 175.510 0.045 0.000 1.048 126 N CA -0.243 52.837 53.050 0.051 0.000 0.836 126 N CB 2.060 40.577 38.487 0.050 0.000 1.269 126 N HN 0.695 nan 8.380 nan 0.000 0.486 127 V N 1.332 121.279 119.914 0.056 0.000 2.531 127 V HA 0.529 4.683 4.120 0.055 0.000 0.301 127 V C -0.309 175.832 176.094 0.079 0.000 1.034 127 V CA -0.428 61.905 62.300 0.054 0.000 0.865 127 V CB 1.922 33.769 31.823 0.039 0.000 0.995 127 V HN 0.645 nan 8.190 nan 0.000 0.424 128 T N 6.007 120.603 114.554 0.070 0.000 2.861 128 T HA 0.691 5.074 4.350 0.055 0.000 0.287 128 T C -0.574 174.161 174.700 0.057 0.000 1.003 128 T CA -0.285 61.858 62.100 0.071 0.000 0.977 128 T CB 1.498 70.397 68.868 0.051 0.000 0.996 128 T HN 0.391 nan 8.240 nan 0.000 0.448 129 I N 2.032 122.635 120.570 0.055 0.000 2.433 129 I HA 0.539 4.743 4.170 0.055 0.000 0.292 129 I C 1.084 177.176 176.117 -0.043 0.000 1.001 129 I CA -0.856 60.459 61.300 0.025 0.000 1.119 129 I CB 1.854 39.880 38.000 0.042 0.000 1.289 129 I HN 0.741 nan 8.210 nan 0.000 0.438 130 G N 4.358 113.109 108.800 -0.081 0.000 2.489 130 G HA2 0.239 4.232 3.960 0.055 0.000 0.271 130 G HA3 0.239 4.232 3.960 0.055 0.000 0.271 130 G C -0.103 174.674 174.900 -0.204 0.000 1.427 130 G CA -0.383 44.571 45.100 -0.242 0.000 1.057 130 G HN 0.578 nan 8.290 nan 0.000 0.532 131 H N -0.364 118.765 119.070 0.097 0.000 2.505 131 H HA 0.207 4.797 4.556 0.056 0.000 0.355 131 H C 0.018 175.450 175.328 0.173 0.000 1.179 131 H CA 0.065 56.189 56.048 0.126 0.000 1.343 131 H CB 0.913 30.762 29.762 0.145 0.000 1.501 131 H HN 0.547 nan 8.280 nan 0.000 0.569 132 D N -0.366 120.225 120.400 0.320 0.000 2.911 132 D HA -0.176 4.497 4.640 0.055 0.000 0.227 132 D C -0.269 176.210 176.300 0.298 0.000 1.164 132 D CA 0.522 54.714 54.000 0.319 0.000 0.782 132 D CB -1.587 39.476 40.800 0.438 0.000 1.094 132 D HN 0.334 nan 8.370 nan 0.000 0.425 133 C N 0.545 119.964 119.300 0.197 0.000 2.443 133 C HA 0.576 5.069 4.460 0.055 0.000 0.369 133 C C 1.146 176.192 174.990 0.094 0.000 1.241 133 C CA -0.591 58.514 59.018 0.145 0.000 2.413 133 C CB 1.079 28.853 27.740 0.057 0.000 2.451 133 C HN 0.371 nan 8.230 nan 0.000 0.595 134 M N 4.051 123.631 119.600 -0.034 0.000 2.018 134 M HA 0.490 5.004 4.480 0.055 0.000 0.311 134 M C -1.375 174.873 176.300 -0.086 0.000 0.928 134 M CA -0.151 55.072 55.300 -0.129 0.000 0.911 134 M CB 0.082 32.457 32.600 -0.376 0.000 1.447 134 M HN 0.462 nan 8.290 nan 0.000 0.407 135 I N 4.267 124.802 120.570 -0.059 0.000 2.328 135 I HA 0.459 4.662 4.170 0.055 0.000 0.287 135 I C 0.738 176.850 176.117 -0.008 0.000 1.012 135 I CA -0.379 60.899 61.300 -0.038 0.000 1.195 135 I CB 0.411 38.341 38.000 -0.117 0.000 1.350 135 I HN 0.758 nan 8.210 nan 0.000 0.464 136 A N 7.998 130.852 122.820 0.056 0.000 2.256 136 A HA 0.444 4.797 4.320 0.055 0.000 0.276 136 A C 0.715 178.332 177.584 0.054 0.000 1.259 136 A CA -0.336 51.744 52.037 0.073 0.000 0.813 136 A CB 0.354 19.436 19.000 0.137 0.000 1.200 136 A HN 0.697 nan 8.150 nan 0.000 0.506 137 R N -0.116 120.419 120.500 0.058 0.000 2.694 137 R HA 0.235 4.608 4.340 0.055 0.000 0.268 137 R C -0.770 175.558 176.300 0.048 0.000 1.061 137 R CA 0.321 56.453 56.100 0.053 0.000 1.133 137 R CB 0.068 30.394 30.300 0.045 0.000 1.020 137 R HN 0.705 nan 8.270 nan 0.000 0.475 138 D N -0.101 120.330 120.400 0.052 0.000 2.705 138 D HA -0.132 4.541 4.640 0.055 0.000 0.240 138 D C -1.058 175.248 176.300 0.010 0.000 1.137 138 D CA 0.689 54.702 54.000 0.021 0.000 0.677 138 D CB -1.086 39.707 40.800 -0.011 0.000 1.049 138 D HN 0.077 nan 8.370 nan 0.000 0.427 139 V N 1.280 121.243 119.914 0.082 0.000 2.370 139 V HA 0.432 4.585 4.120 0.055 0.000 0.283 139 V C 0.909 177.025 176.094 0.036 0.000 1.023 139 V CA -0.589 61.759 62.300 0.081 0.000 0.857 139 V CB 1.864 33.787 31.823 0.168 0.000 0.985 139 V HN 0.093 nan 8.190 nan 0.000 0.443 140 I N 6.064 126.600 120.570 -0.056 0.000 2.378 140 I HA 0.414 4.617 4.170 0.055 0.000 0.291 140 I C -0.522 175.521 176.117 -0.122 0.000 0.992 140 I CA -0.444 60.771 61.300 -0.141 0.000 1.154 140 I CB 1.590 39.516 38.000 -0.124 0.000 1.315 140 I HN 0.347 nan 8.210 nan 0.000 0.448 141 L N 7.081 128.195 121.223 -0.182 0.000 2.272 141 L HA 0.479 4.852 4.340 0.055 0.000 0.284 141 L C 0.237 177.036 176.870 -0.119 0.000 1.045 141 L CA -0.355 54.419 54.840 -0.110 0.000 0.842 141 L CB 0.609 42.626 42.059 -0.069 0.000 1.224 141 L HN 0.549 nan 8.230 nan 0.000 0.430 142 R N 2.646 123.093 120.500 -0.089 0.000 2.346 142 R HA 0.421 4.794 4.340 0.055 0.000 0.309 142 R C 0.667 176.931 176.300 -0.060 0.000 1.119 142 R CA -0.111 55.938 56.100 -0.085 0.000 1.112 142 R CB 1.118 31.368 30.300 -0.083 0.000 1.132 142 R HN 0.763 nan 8.270 nan 0.000 0.538 143 A N 2.068 124.857 122.820 -0.052 0.000 2.178 143 A HA 0.049 4.402 4.320 0.055 0.000 0.211 143 A C 0.616 178.187 177.584 -0.022 0.000 1.157 143 A CA 0.422 52.443 52.037 -0.027 0.000 0.780 143 A CB 0.336 19.327 19.000 -0.015 0.000 0.828 143 A HN 0.486 nan 8.150 nan 0.000 0.476 144 S N -1.005 114.670 115.700 -0.042 0.000 2.521 144 S HA 0.438 4.941 4.470 0.055 0.000 0.295 144 S C -0.343 174.212 174.600 -0.075 0.000 1.098 144 S CA -0.609 57.563 58.200 -0.046 0.000 0.999 144 S CB 1.289 64.462 63.200 -0.045 0.000 1.034 144 S HN 0.181 nan 8.310 nan 0.000 0.483 145 D N 2.819 123.168 120.400 -0.085 0.000 2.277 145 D HA 0.181 4.854 4.640 0.055 0.000 0.208 145 D C 1.688 177.906 176.300 -0.137 0.000 0.962 145 D CA 1.528 55.471 54.000 -0.096 0.000 0.865 145 D CB -0.078 40.664 40.800 -0.096 0.000 0.939 145 D HN 0.978 nan 8.370 nan 0.000 0.510 146 G N -0.537 108.146 108.800 -0.196 0.000 2.268 146 G HA2 -0.217 3.776 3.960 0.055 0.000 0.240 146 G HA3 -0.217 3.776 3.960 0.055 0.000 0.240 146 G C 0.331 174.845 174.900 -0.644 0.000 1.010 146 G CA 0.137 45.009 45.100 -0.380 0.000 0.618 146 G HN 0.434 nan 8.290 nan 0.000 0.516 147 H N 0.439 119.453 119.070 -0.094 0.000 2.996 147 H HA 0.448 5.036 4.556 0.053 0.000 0.368 147 H C -2.669 172.547 175.328 -0.187 0.000 1.185 147 H CA -0.958 55.028 56.048 -0.104 0.000 1.160 147 H CB 2.329 32.047 29.762 -0.072 0.000 1.820 147 H HN 0.209 nan 8.280 nan 0.000 0.547 148 P HA 0.359 nan 4.420 nan 0.000 0.278 148 P C -0.299 176.678 177.300 -0.538 0.000 1.238 148 P CA -0.266 62.551 63.100 -0.471 0.000 0.794 148 P CB 1.421 32.771 31.700 -0.584 0.000 0.955 149 I N 2.218 122.362 120.570 -0.710 0.000 2.545 149 I HA 0.415 4.618 4.170 0.055 0.000 0.292 149 I C -0.338 175.363 176.117 -0.694 0.000 1.040 149 I CA -0.795 60.205 61.300 -0.500 0.000 1.068 149 I CB 1.434 39.282 38.000 -0.253 0.000 1.251 149 I HN 0.182 nan 8.210 nan 0.000 0.424 150 F N 2.147 122.026 119.950 -0.117 0.000 2.561 150 F HA 0.338 4.890 4.527 0.043 0.000 0.321 150 F C 0.116 175.865 175.800 -0.085 0.000 1.065 150 F CA -0.896 57.041 58.000 -0.105 0.000 0.934 150 F CB 1.318 40.264 39.000 -0.091 0.000 1.215 150 F HN 0.374 nan 8.300 nan 0.000 0.471 151 D N 1.981 122.454 120.400 0.122 0.000 2.351 151 D HA 0.182 4.855 4.640 0.055 0.000 0.251 151 D C 1.232 177.530 176.300 -0.002 0.000 1.137 151 D CA -0.168 53.859 54.000 0.045 0.000 0.879 151 D CB 0.813 41.652 40.800 0.065 0.000 1.181 151 D HN 0.558 nan 8.370 nan 0.000 0.448 152 I N 1.376 121.853 120.570 -0.156 0.000 3.001 152 I HA -0.090 4.113 4.170 0.055 0.000 0.268 152 I C 0.766 176.722 176.117 -0.267 0.000 1.267 152 I CA 0.642 61.793 61.300 -0.247 0.000 1.472 152 I CB -0.197 37.593 38.000 -0.350 0.000 1.089 152 I HN 0.438 nan 8.210 nan 0.000 0.468 153 H N 1.133 120.219 119.070 0.027 0.000 2.439 153 H HA 0.141 4.705 4.556 0.015 0.000 0.299 153 H C 2.613 177.956 175.328 0.025 0.000 1.033 153 H CA 1.474 57.534 56.048 0.020 0.000 1.348 153 H CB -0.018 29.756 29.762 0.020 0.000 1.449 153 H HN 0.508 nan 8.280 nan 0.000 0.544 154 S N 0.538 116.324 115.700 0.143 0.000 2.478 154 S HA 0.008 4.511 4.470 0.055 0.000 0.222 154 S C 1.044 175.693 174.600 0.082 0.000 1.008 154 S CA 0.349 58.612 58.200 0.106 0.000 0.928 154 S CB 0.333 63.598 63.200 0.109 0.000 0.781 154 S HN 0.318 nan 8.310 nan 0.000 0.518 155 K N -0.274 120.166 120.400 0.066 0.000 3.500 155 K HA -0.151 4.202 4.320 0.055 0.000 0.313 155 K C -0.672 176.000 176.600 0.119 0.000 1.338 155 K CA 1.118 57.421 56.287 0.027 0.000 0.963 155 K CB -1.508 30.979 32.500 -0.023 0.000 1.267 155 K HN 0.511 nan 8.250 nan 0.000 0.448 156 K N 1.430 121.944 120.400 0.190 0.000 2.110 156 K HA 0.290 4.643 4.320 0.055 0.000 0.263 156 K C 0.176 176.943 176.600 0.278 0.000 0.975 156 K CA -0.823 55.620 56.287 0.261 0.000 0.895 156 K CB 1.296 33.917 32.500 0.203 0.000 1.060 156 K HN 0.104 nan 8.250 nan 0.000 0.448 157 R N 2.581 123.184 120.500 0.171 0.000 2.570 157 R HA 0.031 4.404 4.340 0.055 0.000 0.277 157 R C 0.492 176.587 176.300 -0.342 0.000 1.039 157 R CA 0.308 56.153 56.100 -0.425 0.000 1.065 157 R CB 0.182 29.904 30.300 -0.963 0.000 0.964 157 R HN 0.801 nan 8.270 nan 0.000 0.428 158 I N 0.542 120.875 120.570 -0.395 0.000 4.225 158 I HA 0.246 4.449 4.170 0.055 0.000 0.327 158 I C -0.205 175.793 176.117 -0.197 0.000 1.422 158 I CA -0.634 60.562 61.300 -0.174 0.000 1.150 158 I CB 0.470 38.430 38.000 -0.067 0.000 1.192 158 I HN 0.459 nan 8.210 nan 0.000 0.440 159 N N 0.719 119.188 118.700 -0.384 0.000 2.598 159 N HA 0.123 4.896 4.740 0.055 0.000 0.309 159 N C -1.033 174.336 175.510 -0.235 0.000 1.645 159 N CA -0.605 52.296 53.050 -0.248 0.000 0.936 159 N CB -0.587 37.756 38.487 -0.239 0.000 1.323 159 N HN 0.400 nan 8.380 nan 0.000 0.497 160 W N 1.311 122.563 121.300 -0.080 0.000 2.148 160 W HA 0.408 5.099 4.660 0.052 0.000 0.347 160 W C 1.048 177.536 176.519 -0.051 0.000 1.288 160 W CA -0.502 56.806 57.345 -0.062 0.000 1.252 160 W CB 0.623 30.058 29.460 -0.041 0.000 1.156 160 W HN 0.223 nan 8.180 nan 0.000 0.580 161 A N 2.981 125.945 122.820 0.240 0.000 2.531 161 A HA 0.290 4.643 4.320 0.055 0.000 0.236 161 A C -0.227 177.419 177.584 0.104 0.000 1.062 161 A CA 0.128 52.235 52.037 0.116 0.000 0.760 161 A CB 0.109 19.164 19.000 0.092 0.000 0.995 161 A HN 0.667 nan 8.150 nan 0.000 0.501 162 K N 1.456 121.890 120.400 0.057 0.000 2.464 162 K HA 0.343 4.696 4.320 0.055 0.000 0.253 162 K C -1.512 175.103 176.600 0.026 0.000 0.933 162 K CA -0.971 55.342 56.287 0.043 0.000 0.801 162 K CB 1.694 34.218 32.500 0.041 0.000 1.271 162 K HN 0.666 nan 8.250 nan 0.000 0.430 163 D N 1.663 122.077 120.400 0.023 0.000 2.449 163 D HA 0.085 4.758 4.640 0.055 0.000 0.236 163 D C -0.136 176.174 176.300 0.017 0.000 1.149 163 D CA 0.495 54.508 54.000 0.021 0.000 0.878 163 D CB 0.558 41.371 40.800 0.022 0.000 1.198 163 D HN 0.288 nan 8.370 nan 0.000 0.446 164 I N 1.886 122.467 120.570 0.018 0.000 2.406 164 I HA 0.340 4.543 4.170 0.055 0.000 0.290 164 I C -0.229 175.903 176.117 0.025 0.000 0.999 164 I CA -0.627 60.683 61.300 0.016 0.000 1.124 164 I CB 1.313 39.319 38.000 0.010 0.000 1.289 164 I HN 0.058 nan 8.210 nan 0.000 0.441 165 I N 6.964 127.547 120.570 0.022 0.000 2.439 165 I HA 0.351 4.554 4.170 0.055 0.000 0.283 165 I C -0.687 175.443 176.117 0.022 0.000 1.023 165 I CA -0.625 60.690 61.300 0.024 0.000 1.100 165 I CB 1.597 39.611 38.000 0.022 0.000 1.238 165 I HN 0.282 nan 8.210 nan 0.000 0.445 166 I N 4.937 125.522 120.570 0.025 0.000 2.304 166 I HA 0.285 4.488 4.170 0.055 0.000 0.291 166 I C 0.818 176.945 176.117 0.017 0.000 1.018 166 I CA 0.022 61.335 61.300 0.022 0.000 1.260 166 I CB 0.991 39.007 38.000 0.026 0.000 1.390 166 I HN 0.490 nan 8.210 nan 0.000 0.475 167 S N 3.918 119.635 115.700 0.028 0.000 2.606 167 S HA 0.225 4.728 4.470 0.055 0.000 0.257 167 S C 0.706 175.330 174.600 0.039 0.000 1.327 167 S CA -0.479 57.742 58.200 0.035 0.000 0.984 167 S CB 0.559 63.795 63.200 0.060 0.000 0.941 167 S HN 0.664 nan 8.310 nan 0.000 0.576 168 S N 0.681 116.414 115.700 0.056 0.000 2.573 168 S HA 0.143 4.646 4.470 0.055 0.000 0.277 168 S C -0.241 174.376 174.600 0.030 0.000 1.346 168 S CA 0.029 58.275 58.200 0.076 0.000 1.034 168 S CB -0.329 63.009 63.200 0.230 0.000 0.879 168 S HN 0.675 nan 8.310 nan 0.000 0.528 169 Y N 0.431 120.607 120.300 -0.207 0.000 3.125 169 Y HA -0.202 4.382 4.550 0.055 0.000 0.200 169 Y C -0.773 175.325 175.900 0.330 0.000 1.373 169 Y CA 0.017 57.995 58.100 -0.205 0.000 1.180 169 Y CB -1.693 36.088 38.460 -1.131 0.000 1.381 169 Y HN 0.346 nan 8.280 nan 0.000 0.501 170 V N 1.792 121.839 119.914 0.221 0.000 2.513 170 V HA 0.300 4.453 4.120 0.055 0.000 0.299 170 V C -0.322 175.664 176.094 -0.181 0.000 1.035 170 V CA -0.715 61.657 62.300 0.119 0.000 0.889 170 V CB 1.663 33.508 31.823 0.037 0.000 0.988 170 V HN 0.426 nan 8.190 nan 0.000 0.440 171 W N 5.982 126.737 121.300 -0.909 0.000 2.314 171 W HA 0.671 5.366 4.660 0.057 0.000 0.310 171 W C -1.086 175.102 176.519 -0.553 0.000 1.075 171 W CA -1.268 55.403 57.345 -1.125 0.000 1.253 171 W CB 1.122 29.473 29.460 -1.849 0.000 1.238 171 W HN 0.309 nan 8.180 nan 0.000 0.440 172 V N 7.868 127.697 119.914 -0.142 0.000 2.370 172 V HA 0.581 4.734 4.120 0.055 0.000 0.283 172 V C 1.030 177.005 176.094 -0.199 0.000 1.023 172 V CA -0.600 61.567 62.300 -0.222 0.000 0.857 172 V CB 0.622 32.387 31.823 -0.097 0.000 0.985 172 V HN 0.708 nan 8.190 nan 0.000 0.443 173 G N 3.690 112.256 108.800 -0.391 0.000 2.684 173 G HA2 0.306 4.300 3.960 0.055 0.000 0.255 173 G HA3 0.306 4.300 3.960 0.055 0.000 0.255 173 G C 0.029 174.885 174.900 -0.073 0.000 1.219 173 G CA -0.497 44.459 45.100 -0.239 0.000 0.901 173 G HN 0.755 nan 8.290 nan 0.000 0.548 174 R N -0.255 120.270 120.500 0.041 0.000 2.643 174 R HA 0.084 4.457 4.340 0.055 0.000 0.270 174 R C 0.583 176.747 176.300 -0.227 0.000 1.061 174 R CA 0.271 56.386 56.100 0.026 0.000 1.107 174 R CB 0.051 30.472 30.300 0.203 0.000 0.999 174 R HN 0.657 nan 8.270 nan 0.000 0.460 175 N N 1.670 120.256 118.700 -0.190 0.000 2.727 175 N HA -0.159 4.614 4.740 0.055 0.000 0.251 175 N C -2.044 173.268 175.510 -0.330 0.000 1.040 175 N CA 0.793 53.668 53.050 -0.291 0.000 0.712 175 N CB -0.612 37.599 38.487 -0.460 0.000 0.912 175 N HN 0.257 nan 8.380 nan 0.000 0.545 176 V N 0.593 120.384 119.914 -0.205 0.000 2.680 176 V HA 0.636 4.789 4.120 0.055 0.000 0.309 176 V C 0.276 176.300 176.094 -0.117 0.000 1.052 176 V CA -0.666 61.528 62.300 -0.177 0.000 0.908 176 V CB 2.118 33.846 31.823 -0.159 0.000 1.001 176 V HN 0.306 nan 8.190 nan 0.000 0.431 177 S N 4.761 120.395 115.700 -0.110 0.000 2.473 177 S HA 0.660 5.164 4.470 0.055 0.000 0.307 177 S C -0.700 173.856 174.600 -0.074 0.000 1.094 177 S CA -0.457 57.692 58.200 -0.086 0.000 1.070 177 S CB 1.104 64.254 63.200 -0.084 0.000 1.019 177 S HN 0.442 nan 8.310 nan 0.000 0.480 178 I N 4.398 124.932 120.570 -0.060 0.000 2.339 178 I HA 0.355 4.559 4.170 0.055 0.000 0.290 178 I C 0.054 176.144 176.117 -0.046 0.000 0.994 178 I CA -0.534 60.737 61.300 -0.048 0.000 1.191 178 I CB 1.117 39.099 38.000 -0.030 0.000 1.343 178 I HN 0.443 nan 8.210 nan 0.000 0.458 179 M N 4.966 124.541 119.600 -0.042 0.000 2.336 179 M HA 0.333 4.847 4.480 0.055 0.000 0.256 179 M C 0.488 176.772 176.300 -0.028 0.000 1.176 179 M CA -0.770 54.507 55.300 -0.039 0.000 0.948 179 M CB 0.408 32.984 32.600 -0.039 0.000 1.393 179 M HN 0.422 nan 8.290 nan 0.000 0.528 180 K N -0.296 120.090 120.400 -0.024 0.000 2.355 180 K HA 0.379 4.732 4.320 0.055 0.000 0.270 180 K C 0.747 177.345 176.600 -0.003 0.000 1.003 180 K CA 0.435 56.715 56.287 -0.012 0.000 0.957 180 K CB -0.150 32.345 32.500 -0.007 0.000 0.939 180 K HN 0.844 nan 8.250 nan 0.000 0.482 181 G N 0.655 109.458 108.800 0.005 0.000 2.155 181 G HA2 -0.239 3.754 3.960 0.055 0.000 0.257 181 G HA3 -0.239 3.754 3.960 0.055 0.000 0.257 181 G C -0.120 174.784 174.900 0.006 0.000 0.983 181 G CA 0.121 45.227 45.100 0.010 0.000 0.676 181 G HN 0.482 nan 8.290 nan 0.000 0.528 182 V N 0.987 120.901 119.914 0.001 0.000 2.465 182 V HA 0.646 4.799 4.120 0.055 0.000 0.279 182 V C 0.543 176.639 176.094 0.004 0.000 1.045 182 V CA -0.060 62.239 62.300 -0.001 0.000 0.938 182 V CB 1.774 33.591 31.823 -0.010 0.000 0.986 182 V HN 0.335 nan 8.190 nan 0.000 0.467 183 S N 3.398 119.102 115.700 0.006 0.000 2.472 183 S HA 0.681 5.184 4.470 0.055 0.000 0.303 183 S C -0.553 174.052 174.600 0.009 0.000 1.099 183 S CA -0.554 57.653 58.200 0.011 0.000 1.077 183 S CB 1.858 65.067 63.200 0.015 0.000 1.031 183 S HN 0.443 nan 8.310 nan 0.000 0.487 184 V N 2.596 122.517 119.914 0.012 0.000 2.409 184 V HA 0.579 4.732 4.120 0.055 0.000 0.291 184 V C 0.851 176.963 176.094 0.030 0.000 1.020 184 V CA -0.728 61.579 62.300 0.012 0.000 0.848 184 V CB 1.378 33.200 31.823 -0.002 0.000 0.990 184 V HN 0.982 nan 8.190 nan 0.000 0.430 185 G N 2.527 111.350 108.800 0.039 0.000 2.594 185 G HA2 0.306 4.299 3.960 0.055 0.000 0.243 185 G HA3 0.306 4.299 3.960 0.055 0.000 0.243 185 G C 0.320 175.272 174.900 0.086 0.000 1.229 185 G CA -0.047 45.088 45.100 0.058 0.000 0.843 185 G HN 0.747 nan 8.290 nan 0.000 0.578 186 S N -0.301 115.461 115.700 0.103 0.000 2.558 186 S HA 0.392 4.895 4.470 0.055 0.000 0.288 186 S C 1.669 176.380 174.600 0.185 0.000 1.318 186 S CA 1.222 59.505 58.200 0.139 0.000 1.056 186 S CB 0.099 63.391 63.200 0.154 0.000 0.853 186 S HN 2.239 nan 8.310 nan 0.000 0.505 187 G N 3.220 112.180 108.800 0.267 0.000 2.179 187 G HA2 -0.232 3.761 3.960 0.055 0.000 0.260 187 G HA3 -0.232 3.761 3.960 0.055 0.000 0.260 187 G C 0.274 175.419 174.900 0.408 0.000 0.977 187 G CA 0.343 45.668 45.100 0.374 0.000 0.641 187 G HN 0.887 nan 8.290 nan 0.000 0.533 188 S N -1.209 114.655 115.700 0.273 0.000 2.669 188 S HA 0.700 5.203 4.470 0.055 0.000 0.270 188 S C 0.155 174.795 174.600 0.067 0.000 1.225 188 S CA -0.167 58.132 58.200 0.166 0.000 0.991 188 S CB 2.247 65.493 63.200 0.076 0.000 0.987 188 S HN 0.782 nan 8.310 nan 0.000 0.552 189 V N 2.582 122.469 119.914 -0.045 0.000 2.577 189 V HA 0.405 4.558 4.120 0.055 0.000 0.303 189 V C -0.966 174.945 176.094 -0.305 0.000 1.042 189 V CA -0.664 61.478 62.300 -0.264 0.000 0.872 189 V CB 1.616 33.300 31.823 -0.232 0.000 0.998 189 V HN 0.647 nan 8.190 nan 0.000 0.423 190 I N 3.931 124.256 120.570 -0.409 0.000 2.321 190 I HA 0.466 4.669 4.170 0.055 0.000 0.291 190 I C 0.996 176.854 176.117 -0.432 0.000 0.998 190 I CA -0.004 61.099 61.300 -0.327 0.000 1.227 190 I CB 1.289 39.145 38.000 -0.241 0.000 1.368 190 I HN 0.708 nan 8.210 nan 0.000 0.466 191 G N 5.051 113.662 108.800 -0.314 0.000 2.527 191 G HA2 0.092 4.085 3.960 0.055 0.000 0.248 191 G HA3 0.092 4.085 3.960 0.055 0.000 0.248 191 G C -0.479 174.312 174.900 -0.183 0.000 1.231 191 G CA -0.296 44.637 45.100 -0.277 0.000 0.838 191 G HN 0.593 nan 8.290 nan 0.000 0.570 192 Y N 0.612 120.774 120.300 -0.230 0.000 2.969 192 Y HA 0.158 4.742 4.550 0.056 0.000 0.339 192 Y C 1.523 177.359 175.900 -0.105 0.000 1.272 192 Y CA 1.697 59.713 58.100 -0.139 0.000 1.577 192 Y CB 0.431 38.835 38.460 -0.093 0.000 1.234 192 Y HN 1.312 nan 8.280 nan 0.000 0.590 193 G N 3.127 111.403 108.800 -0.875 0.000 2.162 193 G HA2 -0.295 3.698 3.960 0.055 0.000 0.260 193 G HA3 -0.295 3.698 3.960 0.055 0.000 0.260 193 G C 0.173 174.910 174.900 -0.271 0.000 0.976 193 G CA 0.246 44.958 45.100 -0.647 0.000 0.655 193 G HN 0.787 nan 8.290 nan 0.000 0.533 194 S N -0.194 115.373 115.700 -0.222 0.000 2.585 194 S HA 0.602 5.106 4.470 0.055 0.000 0.273 194 S C 0.518 175.040 174.600 -0.130 0.000 1.339 194 S CA 0.033 58.146 58.200 -0.144 0.000 1.028 194 S CB 1.082 64.200 63.200 -0.136 0.000 0.906 194 S HN 0.374 nan 8.310 nan 0.000 0.528 195 I N 2.600 123.112 120.570 -0.096 0.000 2.382 195 I HA 0.274 4.477 4.170 0.055 0.000 0.285 195 I C -0.902 175.174 176.117 -0.067 0.000 1.007 195 I CA -0.678 60.573 61.300 -0.081 0.000 1.142 195 I CB 1.486 39.445 38.000 -0.069 0.000 1.289 195 I HN 0.230 nan 8.210 nan 0.000 0.453 196 V N 5.315 125.189 119.914 -0.066 0.000 2.383 196 V HA 0.206 4.360 4.120 0.055 0.000 0.275 196 V C 1.078 177.147 176.094 -0.042 0.000 1.036 196 V CA -0.127 62.140 62.300 -0.054 0.000 0.889 196 V CB 1.119 32.907 31.823 -0.057 0.000 0.985 196 V HN 0.911 nan 8.190 nan 0.000 0.459 197 T N 1.038 115.571 114.554 -0.035 0.000 2.975 197 T HA 0.356 4.740 4.350 0.055 0.000 0.257 197 T C 0.424 175.112 174.700 -0.019 0.000 1.003 197 T CA -0.103 61.981 62.100 -0.028 0.000 0.932 197 T CB 0.310 69.162 68.868 -0.027 0.000 1.087 197 T HN 0.494 nan 8.240 nan 0.000 0.512 198 K N 1.143 121.532 120.400 -0.019 0.000 2.443 198 K HA 0.496 4.849 4.320 0.055 0.000 0.251 198 K C -1.449 175.145 176.600 -0.011 0.000 0.972 198 K CA -1.047 55.233 56.287 -0.012 0.000 0.833 198 K CB 1.437 33.932 32.500 -0.010 0.000 1.317 198 K HN -0.034 nan 8.250 nan 0.000 0.441 199 D N 1.151 121.549 120.400 -0.004 0.000 2.506 199 D HA 0.031 4.705 4.640 0.055 0.000 0.234 199 D C -0.585 175.713 176.300 -0.002 0.000 1.143 199 D CA 0.315 54.314 54.000 -0.001 0.000 0.871 199 D CB 0.644 41.447 40.800 0.005 0.000 1.190 199 D HN -0.003 nan 8.370 nan 0.000 0.459 200 V N 4.215 124.128 119.914 -0.001 0.000 2.448 200 V HA 0.305 4.458 4.120 0.055 0.000 0.295 200 V C -2.028 174.074 176.094 0.013 0.000 1.025 200 V CA -1.593 60.706 62.300 -0.000 0.000 0.859 200 V CB 1.786 33.602 31.823 -0.012 0.000 0.988 200 V HN 0.435 nan 8.190 nan 0.000 0.431 201 P HA 0.148 nan 4.420 nan 0.000 0.273 201 P C -0.006 177.319 177.300 0.042 0.000 1.250 201 P CA -0.174 62.943 63.100 0.028 0.000 0.793 201 P CB 0.465 32.181 31.700 0.026 0.000 1.011 202 S N 0.797 116.528 115.700 0.052 0.000 2.560 202 S HA 0.090 4.593 4.470 0.055 0.000 0.284 202 S C 0.674 175.322 174.600 0.081 0.000 1.327 202 S CA 0.044 58.288 58.200 0.073 0.000 1.055 202 S CB -1.010 62.233 63.200 0.071 0.000 0.868 202 S HN 0.465 nan 8.310 nan 0.000 0.506 203 M N 1.741 121.410 119.600 0.115 0.000 2.302 203 M HA -0.202 4.311 4.480 0.055 0.000 0.200 203 M C -0.501 175.862 176.300 0.104 0.000 0.366 203 M CA 0.081 55.459 55.300 0.131 0.000 0.440 203 M CB -2.461 30.208 32.600 0.114 0.000 1.475 203 M HN 0.536 nan 8.290 nan 0.000 0.905 204 C N -0.105 119.247 119.300 0.087 0.000 2.779 204 C HA 0.939 5.432 4.460 0.055 0.000 0.314 204 C C 0.621 175.636 174.990 0.041 0.000 1.231 204 C CA -0.561 58.492 59.018 0.057 0.000 1.652 204 C CB 1.912 29.672 27.740 0.033 0.000 2.198 204 C HN 0.647 nan 8.230 nan 0.000 0.483 205 A N 1.269 124.099 122.820 0.018 0.000 2.304 205 A HA 0.887 5.240 4.320 0.055 0.000 0.323 205 A C -0.392 177.165 177.584 -0.045 0.000 1.195 205 A CA -0.173 51.847 52.037 -0.029 0.000 0.826 205 A CB 0.680 19.665 19.000 -0.025 0.000 1.184 205 A HN 1.439 nan 8.150 nan 0.000 0.496 206 A N 1.147 123.919 122.820 -0.080 0.000 2.435 206 A HA 0.966 5.320 4.320 0.055 0.000 0.304 206 A C -0.262 177.263 177.584 -0.098 0.000 1.064 206 A CA 0.041 52.035 52.037 -0.072 0.000 0.727 206 A CB 1.516 20.479 19.000 -0.062 0.000 1.284 206 A HN 2.526 nan 8.150 nan 0.000 0.415 207 A N 0.178 122.953 122.820 -0.075 0.000 2.610 207 A HA 1.030 5.383 4.320 0.055 0.000 0.291 207 A C 0.017 177.568 177.584 -0.055 0.000 1.086 207 A CA 0.105 52.096 52.037 -0.077 0.000 0.677 207 A CB 0.940 19.897 19.000 -0.071 0.000 1.278 207 A HN 2.913 nan 8.150 nan 0.000 0.414 208 G N 0.023 108.791 108.800 -0.053 0.000 2.423 208 G HA2 0.408 4.401 3.960 0.055 0.000 0.684 208 G HA3 0.408 4.401 3.960 0.055 0.000 0.684 208 G C -1.322 173.550 174.900 -0.048 0.000 1.309 208 G CA -0.154 44.923 45.100 -0.040 0.000 0.950 208 G HN 1.886 nan 8.290 nan 0.000 0.587 209 N N 1.236 119.913 118.700 -0.038 0.000 2.609 209 N HA 0.559 5.332 4.740 0.055 0.000 0.268 209 N C -1.859 173.633 175.510 -0.031 0.000 1.106 209 N CA -1.088 51.937 53.050 -0.040 0.000 0.823 209 N CB 1.364 39.825 38.487 -0.043 0.000 1.263 209 N HN 0.681 nan 8.380 nan 0.000 0.533 210 P HA 0.377 nan 4.420 nan 0.000 0.277 210 P C -0.530 176.749 177.300 -0.035 0.000 1.240 210 P CA -0.574 62.505 63.100 -0.034 0.000 0.798 210 P CB 0.959 32.643 31.700 -0.027 0.000 0.979 211 A N 2.927 125.722 122.820 -0.042 0.000 2.462 211 A HA 0.358 4.712 4.320 0.055 0.000 0.243 211 A C 0.347 177.910 177.584 -0.034 0.000 1.076 211 A CA -0.033 51.977 52.037 -0.045 0.000 0.773 211 A CB 0.017 18.982 19.000 -0.058 0.000 1.010 211 A HN 0.485 nan 8.150 nan 0.000 0.493 212 K N 1.224 121.605 120.400 -0.032 0.000 2.395 212 K HA 0.501 4.854 4.320 0.055 0.000 0.247 212 K C -1.153 175.433 176.600 -0.025 0.000 0.973 212 K CA -0.909 55.364 56.287 -0.023 0.000 0.828 212 K CB 1.532 34.022 32.500 -0.018 0.000 1.272 212 K HN 0.473 nan 8.250 nan 0.000 0.439 213 I N 2.352 122.912 120.570 -0.016 0.000 2.556 213 I HA 0.003 4.207 4.170 0.055 0.000 0.284 213 I C 1.622 177.733 176.117 -0.010 0.000 1.114 213 I CA 0.337 61.629 61.300 -0.013 0.000 1.418 213 I CB 0.047 38.045 38.000 -0.003 0.000 1.394 213 I HN 0.607 nan 8.210 nan 0.000 0.552 214 I N 1.565 122.128 120.570 -0.013 0.000 4.187 214 I HA 0.427 4.630 4.170 0.055 0.000 0.326 214 I C 0.430 176.548 176.117 0.002 0.000 1.302 214 I CA -0.037 61.258 61.300 -0.008 0.000 1.196 214 I CB 0.255 38.245 38.000 -0.017 0.000 1.095 214 I HN 0.402 nan 8.210 nan 0.000 0.411 215 K N 1.462 121.867 120.400 0.008 0.000 2.557 215 K HA 0.544 4.897 4.320 0.055 0.000 0.257 215 K C -1.276 175.342 176.600 0.031 0.000 0.933 215 K CA -0.407 55.893 56.287 0.022 0.000 0.820 215 K CB 2.167 34.685 32.500 0.029 0.000 1.330 215 K HN 0.092 nan 8.250 nan 0.000 0.432 216 R N 2.018 122.540 120.500 0.036 0.000 2.856 216 R HA 0.515 4.888 4.340 0.055 0.000 0.258 216 R C -0.458 175.876 176.300 0.057 0.000 1.066 216 R CA -1.004 55.122 56.100 0.044 0.000 1.045 216 R CB 0.918 31.239 30.300 0.035 0.000 1.178 216 R HN 0.823 nan 8.270 nan 0.000 0.499 217 N N 0.204 118.943 118.700 0.065 0.000 2.738 217 N HA -0.175 4.598 4.740 0.055 0.000 0.249 217 N C -0.728 174.842 175.510 0.101 0.000 1.047 217 N CA 1.123 54.219 53.050 0.076 0.000 0.707 217 N CB -1.624 36.901 38.487 0.064 0.000 0.937 217 N HN 0.451 nan 8.380 nan 0.000 0.545 218 I N -2.829 117.813 120.570 0.120 0.000 3.067 218 I HA 0.840 5.043 4.170 0.055 0.000 0.312 218 I C -0.133 176.106 176.117 0.203 0.000 1.073 218 I CA -1.096 60.295 61.300 0.152 0.000 1.016 218 I CB 2.028 40.114 38.000 0.143 0.000 1.227 218 I HN 0.073 nan 8.210 nan 0.000 0.456 219 I N 2.057 122.769 120.570 0.237 0.000 3.093 219 I HA 0.513 4.716 4.170 0.055 0.000 0.308 219 I C -1.740 174.568 176.117 0.320 0.000 1.303 219 I CA -0.589 60.881 61.300 0.285 0.000 0.975 219 I CB 2.100 40.247 38.000 0.245 0.000 1.286 219 I HN 0.939 nan 8.210 nan 0.000 0.459 220 W N 4.529 125.960 121.300 0.218 0.000 2.762 220 W HA 0.912 5.605 4.660 0.056 0.000 0.355 220 W C -1.501 175.107 176.519 0.147 0.000 1.124 220 W CA -1.150 56.296 57.345 0.168 0.000 1.141 220 W CB 0.915 30.506 29.460 0.219 0.000 1.432 220 W HN 0.694 nan 8.180 nan 0.000 0.586 221 A N 1.418 124.363 122.820 0.208 0.000 2.539 221 A HA 0.522 4.875 4.320 0.055 0.000 0.296 221 A C 0.598 178.273 177.584 0.152 0.000 1.073 221 A CA -0.886 51.164 52.037 0.022 0.000 0.700 221 A CB 2.242 21.252 19.000 0.017 0.000 1.296 221 A HN 0.814 nan 8.150 nan 0.000 0.405 222 R N 0.281 120.840 120.500 0.098 0.000 2.062 222 R HA -0.001 4.372 4.340 0.055 0.000 0.226 222 R C 0.097 176.394 176.300 -0.004 0.000 1.125 222 R CA 1.606 57.751 56.100 0.076 0.000 0.966 222 R CB -0.243 30.120 30.300 0.106 0.000 0.861 222 R HN 0.783 nan 8.270 nan 0.000 0.433 223 T N 2.557 117.116 114.554 0.008 0.000 2.829 223 T HA -0.064 4.320 4.350 0.055 0.000 0.293 223 T C 0.636 175.334 174.700 -0.004 0.000 0.970 223 T CA 0.221 62.321 62.100 -0.001 0.000 1.168 223 T CB 0.983 69.852 68.868 0.002 0.000 0.911 223 T HN 0.409 nan 8.240 nan 0.000 0.535 224 D N 3.296 123.690 120.400 -0.010 0.000 2.312 224 D HA -0.111 4.562 4.640 0.055 0.000 0.211 224 D C 1.246 177.549 176.300 0.005 0.000 0.964 224 D CA 0.860 54.858 54.000 -0.004 0.000 0.877 224 D CB 0.142 40.938 40.800 -0.007 0.000 0.924 224 D HN 0.518 nan 8.370 nan 0.000 0.515 225 K N 0.515 120.917 120.400 0.003 0.000 2.186 225 K HA 0.176 4.530 4.320 0.055 0.000 0.202 225 K C 1.155 177.758 176.600 0.005 0.000 1.052 225 K CA 0.478 56.767 56.287 0.004 0.000 0.965 225 K CB 0.083 32.583 32.500 0.001 0.000 0.746 225 K HN 0.093 nan 8.250 nan 0.000 0.457 226 A N 2.325 125.148 122.820 0.005 0.000 2.561 226 A HA -0.090 4.263 4.320 0.055 0.000 0.251 226 A C 0.379 177.968 177.584 0.009 0.000 1.062 226 A CA 0.427 52.466 52.037 0.003 0.000 0.761 226 A CB -0.032 18.969 19.000 0.001 0.000 0.986 226 A HN 0.311 nan 8.150 nan 0.000 0.510 227 E N 1.262 121.464 120.200 0.004 0.000 2.447 227 E HA 0.166 4.549 4.350 0.055 0.000 0.204 227 E C -0.694 175.906 176.600 0.001 0.000 0.977 227 E CA -0.052 56.353 56.400 0.008 0.000 0.950 227 E CB 0.302 30.006 29.700 0.006 0.000 0.975 227 E HN 0.528 nan 8.360 nan 0.000 0.496 228 L N 0.289 121.505 121.223 -0.012 0.000 2.354 228 L HA 0.320 4.694 4.340 0.055 0.000 0.264 228 L C 0.999 177.840 176.870 -0.048 0.000 1.008 228 L CA -0.385 54.437 54.840 -0.030 0.000 0.819 228 L CB 1.410 43.449 42.059 -0.034 0.000 1.339 228 L HN -0.063 nan 8.230 nan 0.000 0.420 229 I N 0.344 120.862 120.570 -0.085 0.000 2.194 229 I HA -0.310 3.893 4.170 0.055 0.000 0.246 229 I C 1.946 177.998 176.117 -0.110 0.000 1.093 229 I CA 1.776 63.001 61.300 -0.125 0.000 1.355 229 I CB -0.065 37.767 38.000 -0.279 0.000 1.046 229 I HN 0.852 nan 8.210 nan 0.000 0.413 230 S N -0.450 115.189 115.700 -0.102 0.000 2.595 230 S HA -0.118 4.385 4.470 0.055 0.000 0.235 230 S C 1.270 175.840 174.600 -0.051 0.000 0.974 230 S CA 0.754 58.909 58.200 -0.075 0.000 0.942 230 S CB -0.362 62.800 63.200 -0.063 0.000 0.766 230 S HN 0.379 nan 8.310 nan 0.000 0.536 231 D N 1.639 122.013 120.400 -0.043 0.000 2.317 231 D HA 0.121 4.794 4.640 0.055 0.000 0.211 231 D C -0.088 176.196 176.300 -0.027 0.000 0.966 231 D CA 0.778 54.761 54.000 -0.029 0.000 0.876 231 D CB -0.109 40.679 40.800 -0.020 0.000 0.927 231 D HN 0.597 nan 8.370 nan 0.000 0.519 232 D N -0.712 119.667 120.400 -0.035 0.000 2.492 232 D HA 0.169 4.842 4.640 0.055 0.000 0.248 232 D C 0.834 177.105 176.300 -0.048 0.000 1.101 232 D CA -0.552 53.428 54.000 -0.032 0.000 0.840 232 D CB 1.341 42.126 40.800 -0.026 0.000 1.209 232 D HN -0.412 nan 8.370 nan 0.000 0.524 233 K N 1.832 122.207 120.400 -0.041 0.000 2.001 233 K HA -0.172 4.181 4.320 0.055 0.000 0.214 233 K C 1.774 178.326 176.600 -0.080 0.000 1.050 233 K CA 1.304 57.559 56.287 -0.053 0.000 0.934 233 K CB 0.000 32.477 32.500 -0.039 0.000 0.718 233 K HN 0.215 nan 8.250 nan 0.000 0.443 234 R N 0.296 120.755 120.500 -0.068 0.000 2.081 234 R HA -0.106 4.267 4.340 0.055 0.000 0.235 234 R C 2.380 178.529 176.300 -0.251 0.000 1.131 234 R CA 1.690 57.730 56.100 -0.100 0.000 0.960 234 R CB -1.166 29.137 30.300 0.005 0.000 0.856 234 R HN 0.452 nan 8.270 nan 0.000 0.436 235 C N -0.459 118.716 119.300 -0.207 0.000 2.436 235 C HA -0.069 4.425 4.460 0.055 0.000 0.277 235 C C 2.649 177.547 174.990 -0.152 0.000 1.241 235 C CA 1.625 60.504 59.018 -0.232 0.000 1.721 235 C CB -1.131 26.559 27.740 -0.083 0.000 2.043 235 C HN 0.603 nan 8.230 nan 0.000 0.472 236 S N 0.044 115.680 115.700 -0.107 0.000 2.370 236 S HA -0.195 4.308 4.470 0.055 0.000 0.226 236 S C 2.104 176.668 174.600 -0.060 0.000 1.033 236 S CA 1.700 59.860 58.200 -0.067 0.000 1.011 236 S CB -0.586 62.572 63.200 -0.069 0.000 0.852 236 S HN 0.802 nan 8.310 nan 0.000 0.457 237 S N -0.001 115.615 115.700 -0.140 0.000 2.348 237 S HA -0.127 4.376 4.470 0.055 0.000 0.221 237 S C 1.716 176.149 174.600 -0.278 0.000 1.033 237 S CA 1.239 59.307 58.200 -0.219 0.000 1.010 237 S CB -0.480 62.541 63.200 -0.299 0.000 0.891 237 S HN 0.583 nan 8.310 nan 0.000 0.442 238 Y N 1.066 121.185 120.300 -0.302 0.000 2.242 238 Y HA -0.049 4.535 4.550 0.056 0.000 0.291 238 Y C 2.632 178.453 175.900 -0.131 0.000 1.137 238 Y CA 1.661 59.595 58.100 -0.277 0.000 1.181 238 Y CB -0.639 37.491 38.460 -0.550 0.000 0.989 238 Y HN 0.508 nan 8.280 nan 0.000 0.527 239 H N -0.060 118.984 119.070 -0.044 0.000 2.352 239 H HA -0.181 4.408 4.556 0.055 0.000 0.299 239 H C 2.152 177.468 175.328 -0.020 0.000 1.097 239 H CA 1.478 57.519 56.048 -0.012 0.000 1.311 239 H CB -0.041 29.707 29.762 -0.023 0.000 1.377 239 H HN 0.365 nan 8.280 nan 0.000 0.504 240 A N 1.939 124.774 122.820 0.025 0.000 1.877 240 A HA -0.193 4.160 4.320 0.055 0.000 0.216 240 A C 2.472 180.003 177.584 -0.088 0.000 1.186 240 A CA 2.132 54.151 52.037 -0.031 0.000 0.620 240 A CB -0.450 18.541 19.000 -0.014 0.000 0.822 240 A HN 0.681 nan 8.150 nan 0.000 0.443 241 K N -0.354 119.990 120.400 -0.094 0.000 2.217 241 K HA 0.081 4.434 4.320 0.055 0.000 0.202 241 K C 1.591 178.163 176.600 -0.047 0.000 1.051 241 K CA 1.345 57.583 56.287 -0.082 0.000 0.952 241 K CB -0.380 32.047 32.500 -0.122 0.000 0.736 241 K HN 0.428 nan 8.250 nan 0.000 0.453 242 L N 1.891 123.089 121.223 -0.042 0.000 2.341 242 L HA 0.030 4.403 4.340 0.055 0.000 0.214 242 L C 1.306 178.130 176.870 -0.076 0.000 1.115 242 L CA 0.523 55.351 54.840 -0.020 0.000 0.820 242 L CB -0.236 41.840 42.059 0.030 0.000 0.944 242 L HN 0.403 nan 8.230 nan 0.000 0.452 243 T N 0.000 114.460 114.554 -0.157 0.000 3.816 243 T HA 0.000 4.383 4.350 0.055 0.000 0.228 243 T CA 0.000 62.004 62.100 -0.160 0.000 1.349 243 T CB 0.000 68.686 68.868 -0.303 0.000 0.612 243 T HN 0.000 nan 8.240 nan 0.000 0.658