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 3b2m_1_C DATA FIRST_RESID 24 DATA SEQUENCE ETVVNGAKLT VTKNLDLVNS NALIPNTDFT FKIEPDTTVN EDGNKFKGVA DATA SEQUENCE LNTPMTKVTY TNSDKGGSNT KTAEFDFSEV TFEKPGVYYY KVTEEKIDKV DATA SEQUENCE PGVSYDTTSY TVQVHVLWNE EQQKPVATYI VGYKEGSKVP IQFKNSLDST DATA SEQUENCE TLTVKKKVSG TGGDRSKDFN FGLTLKANQY YKASEKVMIE KTTKGGQAPV DATA SEQUENCE QTEASIDQLY HFTLKDGESI KVTNLPVGVD YVVTEDDYKS EKYTTNVEVS DATA SEQUENCE PQDGAVKNIA GNSTEQETST DKDMTITFTN KKVF 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 24 E HA 0.000 nan 4.350 nan 0.000 0.291 24 E C 0.000 176.595 176.600 -0.008 0.000 1.382 24 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 24 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 25 T N 0.877 115.432 114.554 0.000 0.000 2.698 25 T HA 0.035 4.385 4.350 0.000 0.000 0.260 25 T C 0.681 175.401 174.700 0.034 0.000 1.044 25 T CA 1.311 63.422 62.100 0.018 0.000 1.149 25 T CB 0.148 69.031 68.868 0.024 0.000 0.864 25 T HN -0.022 nan 8.240 nan 0.000 0.419 26 V N 2.661 122.587 119.914 0.020 0.000 2.294 26 V HA 0.458 4.578 4.120 0.000 0.000 0.272 26 V C -0.329 175.779 176.094 0.023 0.000 1.027 26 V CA -0.783 61.534 62.300 0.029 0.000 0.823 26 V CB 1.199 33.006 31.823 -0.028 0.000 1.030 26 V HN 0.159 nan 8.190 nan 0.000 0.457 27 V N 5.806 125.755 119.914 0.059 0.000 2.407 27 V HA 0.453 4.573 4.120 0.000 0.000 0.278 27 V C 0.296 176.439 176.094 0.081 0.000 1.037 27 V CA -0.363 61.967 62.300 0.050 0.000 0.900 27 V CB 1.609 33.459 31.823 0.045 0.000 0.983 27 V HN 0.941 nan 8.190 nan 0.000 0.459 28 N N 4.790 123.520 118.700 0.051 0.000 2.530 28 N HA 0.657 5.397 4.740 0.000 0.000 0.273 28 N C 0.396 175.944 175.510 0.062 0.000 1.173 28 N CA 1.184 54.273 53.050 0.064 0.000 0.967 28 N CB 1.295 39.794 38.487 0.021 0.000 1.109 28 N HN 1.246 nan 8.380 nan 0.000 0.453 29 G N 0.649 109.492 108.800 0.072 0.000 2.508 29 G HA2 -0.042 3.918 3.960 0.000 0.000 0.220 29 G HA3 -0.042 3.918 3.960 0.000 0.000 0.220 29 G C -0.024 174.911 174.900 0.058 0.000 1.287 29 G CA -0.049 45.086 45.100 0.058 0.000 0.916 29 G HN 0.790 nan 8.290 nan 0.000 0.574 30 A N -0.717 122.156 122.820 0.088 0.000 2.508 30 A HA 0.588 4.908 4.320 0.000 0.000 0.250 30 A C 0.688 178.434 177.584 0.270 0.000 1.208 30 A CA 0.941 53.066 52.037 0.146 0.000 0.960 30 A CB 0.273 19.371 19.000 0.162 0.000 1.099 30 A HN 0.513 nan 8.150 nan 0.000 0.542 31 K N 0.314 120.827 120.400 0.189 0.000 2.235 31 K HA 0.568 4.888 4.320 0.000 0.000 0.266 31 K C -1.625 175.086 176.600 0.184 0.000 0.980 31 K CA -0.628 55.776 56.287 0.195 0.000 0.849 31 K CB 2.267 34.828 32.500 0.102 0.000 1.098 31 K HN 0.171 nan 8.250 nan 0.000 0.445 32 L N 2.274 123.648 121.223 0.252 0.000 2.298 32 L HA 0.298 4.639 4.340 0.000 0.000 0.284 32 L C -0.638 176.297 176.870 0.109 0.000 1.013 32 L CA 0.078 55.045 54.840 0.212 0.000 0.824 32 L CB 1.784 44.067 42.059 0.374 0.000 1.221 32 L HN 0.506 nan 8.230 nan 0.000 0.418 33 T N 4.412 118.984 114.554 0.029 0.000 2.851 33 T HA 0.469 4.819 4.350 0.000 0.000 0.298 33 T C -0.324 174.319 174.700 -0.095 0.000 0.977 33 T CA -0.161 61.913 62.100 -0.045 0.000 1.126 33 T CB 0.841 69.683 68.868 -0.043 0.000 0.916 33 T HN 0.383 nan 8.240 nan 0.000 0.529 34 V N 4.111 123.920 119.914 -0.175 0.000 2.448 34 V HA 0.417 4.537 4.120 0.000 0.000 0.295 34 V C 0.288 176.231 176.094 -0.252 0.000 1.025 34 V CA -0.800 61.339 62.300 -0.268 0.000 0.859 34 V CB 1.989 33.534 31.823 -0.462 0.000 0.988 34 V HN 0.942 nan 8.190 nan 0.000 0.431 35 T N 4.525 118.960 114.554 -0.198 0.000 2.794 35 T HA 0.466 4.816 4.350 0.000 0.000 0.280 35 T C -0.303 174.374 174.700 -0.037 0.000 0.987 35 T CA -0.595 61.443 62.100 -0.103 0.000 0.993 35 T CB 1.429 70.254 68.868 -0.072 0.000 0.939 35 T HN 0.555 nan 8.240 nan 0.000 0.449 36 K N 2.833 123.268 120.400 0.058 0.000 2.185 36 K HA 0.469 4.790 4.320 0.000 0.000 0.269 36 K C -0.709 175.964 176.600 0.121 0.000 0.987 36 K CA -0.605 55.781 56.287 0.165 0.000 0.865 36 K CB 0.693 33.387 32.500 0.324 0.000 1.090 36 K HN 0.415 nan 8.250 nan 0.000 0.450 37 N N 3.707 122.441 118.700 0.056 0.000 2.372 37 N HA 0.317 5.057 4.740 0.000 0.000 0.285 37 N C -1.857 173.607 175.510 -0.077 0.000 1.008 37 N CA -0.656 52.408 53.050 0.024 0.000 0.880 37 N CB 0.794 39.286 38.487 0.010 0.000 1.239 37 N HN 0.483 nan 8.380 nan 0.000 0.484 38 L N 3.117 124.285 121.223 -0.090 0.000 2.272 38 L HA 0.415 4.755 4.340 0.000 0.000 0.284 38 L C -0.606 176.189 176.870 -0.125 0.000 1.045 38 L CA -0.525 54.172 54.840 -0.239 0.000 0.842 38 L CB 0.350 42.122 42.059 -0.479 0.000 1.224 38 L HN 0.516 nan 8.230 nan 0.000 0.430 39 D N 4.319 124.654 120.400 -0.108 0.000 2.317 39 D HA 0.256 4.896 4.640 0.000 0.000 0.252 39 D C -0.726 175.538 176.300 -0.060 0.000 1.174 39 D CA -0.004 53.958 54.000 -0.063 0.000 0.866 39 D CB 0.721 41.491 40.800 -0.050 0.000 1.127 39 D HN 0.440 nan 8.370 nan 0.000 0.467 40 L N 4.856 126.055 121.223 -0.040 0.000 2.264 40 L HA 0.219 4.560 4.340 0.000 0.000 0.289 40 L C 1.292 178.146 176.870 -0.026 0.000 1.044 40 L CA -0.829 53.991 54.840 -0.033 0.000 0.807 40 L CB 1.691 43.738 42.059 -0.021 0.000 1.192 40 L HN 0.379 nan 8.230 nan 0.000 0.425 41 V N 1.710 121.608 119.914 -0.027 0.000 2.323 41 V HA -0.121 3.999 4.120 0.000 0.000 0.244 41 V C 1.084 177.164 176.094 -0.023 0.000 1.041 41 V CA 1.242 63.527 62.300 -0.024 0.000 1.025 41 V CB -0.390 31.419 31.823 -0.024 0.000 0.656 41 V HN 0.811 nan 8.190 nan 0.000 0.451 42 N N 0.470 119.155 118.700 -0.026 0.000 2.426 42 N HA 0.047 4.787 4.740 0.000 0.000 0.257 42 N C 1.282 176.779 175.510 -0.022 0.000 1.002 42 N CA 0.740 53.773 53.050 -0.028 0.000 0.942 42 N CB 1.710 40.175 38.487 -0.037 0.000 1.112 42 N HN 0.274 nan 8.380 nan 0.000 0.499 43 S N 3.419 119.108 115.700 -0.019 0.000 2.419 43 S HA -0.112 4.359 4.470 0.000 0.000 0.235 43 S C 0.825 175.419 174.600 -0.010 0.000 1.019 43 S CA 0.825 59.018 58.200 -0.012 0.000 0.982 43 S CB -0.124 63.070 63.200 -0.010 0.000 0.789 43 S HN 0.599 nan 8.310 nan 0.000 0.490 44 N N 2.343 121.033 118.700 -0.018 0.000 2.370 44 N HA 0.331 5.071 4.740 0.000 0.000 0.198 44 N C 0.333 175.832 175.510 -0.018 0.000 1.156 44 N CA 0.620 53.659 53.050 -0.018 0.000 0.839 44 N CB -0.030 38.440 38.487 -0.029 0.000 0.989 44 N HN 0.630 nan 8.380 nan 0.000 0.468 45 A N 0.874 123.686 122.820 -0.014 0.000 2.445 45 A HA 0.277 4.597 4.320 0.000 0.000 0.242 45 A C 0.619 178.217 177.584 0.024 0.000 1.075 45 A CA -0.297 51.733 52.037 -0.011 0.000 0.777 45 A CB 0.266 19.261 19.000 -0.010 0.000 1.013 45 A HN 0.237 nan 8.150 nan 0.000 0.493 46 L N 2.171 123.415 121.223 0.035 0.000 2.439 46 L HA 0.186 4.526 4.340 0.000 0.000 0.269 46 L C -0.199 176.817 176.870 0.242 0.000 1.179 46 L CA -0.488 54.435 54.840 0.137 0.000 0.828 46 L CB 0.191 42.347 42.059 0.162 0.000 1.106 46 L HN 0.465 nan 8.230 nan 0.000 0.467 47 I N 3.937 124.637 120.570 0.217 0.000 2.312 47 I HA 0.284 4.454 4.170 0.000 0.000 0.290 47 I C -1.953 174.225 176.117 0.103 0.000 1.008 47 I CA -2.674 58.717 61.300 0.152 0.000 1.226 47 I CB 0.837 38.920 38.000 0.138 0.000 1.371 47 I HN 0.267 nan 8.210 nan 0.000 0.468 48 P HA 0.058 nan 4.420 nan 0.000 0.271 48 P C -0.578 176.650 177.300 -0.120 0.000 1.218 48 P CA -0.383 62.499 63.100 -0.363 0.000 0.780 48 P CB 0.615 32.120 31.700 -0.324 0.000 0.901 49 N N 1.249 119.871 118.700 -0.130 0.000 2.399 49 N HA 0.192 4.932 4.740 0.000 0.000 0.259 49 N C 0.296 175.822 175.510 0.028 0.000 1.160 49 N CA 0.701 53.739 53.050 -0.021 0.000 0.946 49 N CB -0.047 38.406 38.487 -0.058 0.000 1.156 49 N HN 0.426 nan 8.380 nan 0.000 0.489 50 T N 0.649 115.222 114.554 0.032 0.000 2.786 50 T HA 0.207 4.557 4.350 0.000 0.000 0.316 50 T C -1.901 172.761 174.700 -0.064 0.000 1.503 50 T CA -0.752 61.326 62.100 -0.037 0.000 1.019 50 T CB 1.215 69.989 68.868 -0.156 0.000 1.415 50 T HN 0.175 nan 8.240 nan 0.000 0.496 51 D N 1.261 121.566 120.400 -0.158 0.000 2.181 51 D HA 0.573 5.213 4.640 0.000 0.000 0.248 51 D C -0.759 175.301 176.300 -0.401 0.000 1.020 51 D CA -0.018 53.893 54.000 -0.148 0.000 0.891 51 D CB 0.814 41.553 40.800 -0.102 0.000 1.187 51 D HN 0.320 nan 8.370 nan 0.000 0.443 52 F N 0.124 120.063 119.950 -0.018 0.000 2.443 52 F HA 0.391 4.918 4.527 0.000 0.000 0.335 52 F C 0.838 176.311 175.800 -0.545 0.000 1.104 52 F CA -0.461 57.411 58.000 -0.214 0.000 1.013 52 F CB 1.852 40.757 39.000 -0.157 0.000 1.136 52 F HN -0.087 nan 8.300 nan 0.000 0.470 53 T N 3.700 117.950 114.554 -0.507 0.000 2.807 53 T HA 0.619 4.969 4.350 0.000 0.000 0.279 53 T C -1.052 173.189 174.700 -0.766 0.000 0.993 53 T CA -0.508 61.273 62.100 -0.532 0.000 0.970 53 T CB 0.638 69.373 68.868 -0.221 0.000 0.950 53 T HN 0.165 nan 8.240 nan 0.000 0.441 54 F N 1.707 121.656 119.950 -0.002 0.000 2.522 54 F HA 0.674 5.201 4.527 0.000 0.000 0.324 54 F C 0.356 176.310 175.800 0.257 0.000 1.077 54 F CA -1.165 56.855 58.000 0.033 0.000 0.944 54 F CB 1.702 40.694 39.000 -0.013 0.000 1.175 54 F HN 0.249 nan 8.300 nan 0.000 0.468 55 K N 2.996 123.663 120.400 0.446 0.000 2.378 55 K HA 0.713 5.033 4.320 0.000 0.000 0.252 55 K C -1.835 174.855 176.600 0.151 0.000 0.931 55 K CA -0.631 55.835 56.287 0.299 0.000 0.794 55 K CB 2.378 34.969 32.500 0.151 0.000 1.181 55 K HN 0.835 nan 8.250 nan 0.000 0.425 56 I N 3.531 124.011 120.570 -0.149 0.000 2.509 56 I HA 0.341 4.511 4.170 0.000 0.000 0.293 56 I C -1.280 174.804 176.117 -0.055 0.000 1.020 56 I CA -0.251 60.857 61.300 -0.319 0.000 1.088 56 I CB 1.434 38.813 38.000 -1.035 0.000 1.267 56 I HN 0.835 nan 8.210 nan 0.000 0.430 57 E N 6.857 127.131 120.200 0.122 0.000 2.413 57 E HA 0.562 4.912 4.350 0.000 0.000 0.277 57 E C -2.893 173.869 176.600 0.271 0.000 0.958 57 E CA -2.448 54.065 56.400 0.188 0.000 0.779 57 E CB 1.669 31.434 29.700 0.108 0.000 1.278 57 E HN 0.162 nan 8.360 nan 0.000 0.456 58 P HA -0.021 nan 4.420 nan 0.000 0.265 58 P C -0.822 176.487 177.300 0.015 0.000 1.193 58 P CA 0.190 63.265 63.100 -0.042 0.000 0.765 58 P CB 0.345 32.032 31.700 -0.021 0.000 0.823 59 D N 2.162 122.561 120.400 -0.001 0.000 2.338 59 D HA 0.028 4.669 4.640 0.000 0.000 0.255 59 D C 0.830 177.137 176.300 0.012 0.000 1.237 59 D CA 0.410 54.441 54.000 0.052 0.000 0.883 59 D CB 0.114 40.986 40.800 0.120 0.000 1.087 59 D HN 0.136 nan 8.370 nan 0.000 0.485 60 T N 1.781 116.345 114.554 0.016 0.000 2.995 60 T HA -0.108 4.242 4.350 0.000 0.000 0.269 60 T C 1.673 176.362 174.700 -0.019 0.000 1.091 60 T CA 1.732 63.833 62.100 0.001 0.000 1.128 60 T CB 0.007 68.882 68.868 0.013 0.000 0.891 60 T HN 0.628 nan 8.240 nan 0.000 0.492 61 T N -0.823 113.719 114.554 -0.021 0.000 3.107 61 T HA 0.238 4.588 4.350 0.000 0.000 0.249 61 T C 0.700 175.346 174.700 -0.090 0.000 1.096 61 T CA -0.285 61.793 62.100 -0.037 0.000 1.012 61 T CB -0.291 68.572 68.868 -0.009 0.000 0.977 61 T HN 0.111 nan 8.240 nan 0.000 0.527 62 V N 2.493 122.321 119.914 -0.144 0.000 2.637 62 V HA 0.347 4.467 4.120 0.000 0.000 0.296 62 V C -0.075 175.881 176.094 -0.230 0.000 1.046 62 V CA -0.665 61.464 62.300 -0.285 0.000 1.066 62 V CB 0.493 32.013 31.823 -0.505 0.000 0.968 62 V HN 0.562 nan 8.190 nan 0.000 0.483 63 N N 4.722 123.275 118.700 -0.245 0.000 2.414 63 N HA 0.230 4.970 4.740 0.000 0.000 0.256 63 N C -0.527 174.830 175.510 -0.254 0.000 1.029 63 N CA -0.189 52.743 53.050 -0.197 0.000 0.948 63 N CB 0.716 39.112 38.487 -0.151 0.000 1.102 63 N HN 0.747 nan 8.380 nan 0.000 0.496 64 E N 1.681 121.742 120.200 -0.232 0.000 2.223 64 E HA 0.071 4.421 4.350 0.000 0.000 0.282 64 E C -0.588 175.841 176.600 -0.286 0.000 1.046 64 E CA -0.146 56.060 56.400 -0.323 0.000 0.857 64 E CB 0.713 30.262 29.700 -0.251 0.000 1.055 64 E HN 0.626 nan 8.360 nan 0.000 0.409 65 D N 2.592 122.776 120.400 -0.359 0.000 2.673 65 D HA 0.156 4.796 4.640 0.000 0.000 0.278 65 D C 1.037 177.202 176.300 -0.225 0.000 1.393 65 D CA 0.024 53.882 54.000 -0.236 0.000 0.805 65 D CB 0.519 41.207 40.800 -0.186 0.000 1.110 65 D HN 0.648 nan 8.370 nan 0.000 0.476 66 G N 1.054 109.670 108.800 -0.307 0.000 2.358 66 G HA2 -0.361 3.599 3.960 0.000 0.000 0.224 66 G HA3 -0.361 3.599 3.960 0.000 0.000 0.224 66 G C 1.144 175.908 174.900 -0.227 0.000 1.073 66 G CA 0.308 45.305 45.100 -0.171 0.000 0.635 66 G HN 0.349 nan 8.290 nan 0.000 0.509 67 N N 0.706 119.207 118.700 -0.333 0.000 2.499 67 N HA 0.130 4.870 4.740 0.000 0.000 0.182 67 N C 0.684 175.944 175.510 -0.418 0.000 1.034 67 N CA 0.780 53.696 53.050 -0.225 0.000 0.882 67 N CB 0.174 38.603 38.487 -0.098 0.000 1.125 67 N HN 0.499 nan 8.380 nan 0.000 0.436 68 K N 0.370 120.411 120.400 -0.599 0.000 2.156 68 K HA 0.424 4.745 4.320 0.000 0.000 0.271 68 K C -1.049 175.044 176.600 -0.846 0.000 0.995 68 K CA -0.250 55.768 56.287 -0.449 0.000 0.890 68 K CB 1.309 33.598 32.500 -0.352 0.000 1.073 68 K HN -0.132 nan 8.250 nan 0.000 0.454 69 F N 0.864 120.675 119.950 -0.232 0.000 2.599 69 F HA 0.341 4.868 4.527 0.000 0.000 0.311 69 F C 0.110 175.846 175.800 -0.105 0.000 1.076 69 F CA -1.178 56.661 58.000 -0.268 0.000 0.937 69 F CB 1.493 40.139 39.000 -0.590 0.000 1.282 69 F HN 0.156 nan 8.300 nan 0.000 0.460 70 K N 1.140 121.619 120.400 0.131 0.000 2.489 70 K HA 0.300 4.620 4.320 0.000 0.000 0.278 70 K C 0.527 177.214 176.600 0.145 0.000 1.000 70 K CA -0.045 56.293 56.287 0.085 0.000 1.012 70 K CB 0.318 32.851 32.500 0.055 0.000 0.903 70 K HN 0.848 nan 8.250 nan 0.000 0.485 71 G N 1.321 110.035 108.800 -0.144 0.000 2.559 71 G HA2 0.122 4.082 3.960 0.000 0.000 0.235 71 G HA3 0.122 4.082 3.960 0.000 0.000 0.235 71 G C -0.299 174.562 174.900 -0.066 0.000 1.266 71 G CA -0.695 44.106 45.100 -0.499 0.000 0.847 71 G HN 0.356 nan 8.290 nan 0.000 0.583 72 V N 1.830 121.843 119.914 0.164 0.000 2.432 72 V HA 0.482 4.602 4.120 0.000 0.000 0.275 72 V C 1.053 177.259 176.094 0.186 0.000 1.043 72 V CA -0.560 61.794 62.300 0.090 0.000 0.925 72 V CB 0.656 32.384 31.823 -0.158 0.000 0.985 72 V HN 1.050 nan 8.190 nan 0.000 0.466 73 A N 5.648 128.536 122.820 0.114 0.000 2.531 73 A HA 0.433 4.753 4.320 0.000 0.000 0.236 73 A C -0.313 177.301 177.584 0.051 0.000 1.062 73 A CA -0.105 52.006 52.037 0.123 0.000 0.760 73 A CB -0.107 18.930 19.000 0.061 0.000 0.995 73 A HN 0.695 nan 8.150 nan 0.000 0.501 74 L N 2.544 123.781 121.223 0.022 0.000 2.350 74 L HA 0.173 4.514 4.340 0.000 0.000 0.275 74 L C 1.785 178.628 176.870 -0.044 0.000 1.099 74 L CA 0.106 54.905 54.840 -0.068 0.000 0.808 74 L CB 0.423 42.383 42.059 -0.164 0.000 1.149 74 L HN 0.849 nan 8.230 nan 0.000 0.442 75 N N 0.665 119.333 118.700 -0.053 0.000 2.061 75 N HA -0.139 4.601 4.740 0.000 0.000 0.193 75 N C 0.145 175.641 175.510 -0.023 0.000 1.030 75 N CA 1.897 54.926 53.050 -0.036 0.000 0.856 75 N CB 0.182 38.645 38.487 -0.040 0.000 1.023 75 N HN 0.768 nan 8.380 nan 0.000 0.424 76 T N -0.596 113.942 114.554 -0.026 0.000 3.154 76 T HA 0.346 4.696 4.350 0.000 0.000 0.381 76 T C -2.202 172.512 174.700 0.024 0.000 1.368 76 T CA -1.557 60.542 62.100 -0.002 0.000 1.155 76 T CB 1.776 70.641 68.868 -0.005 0.000 1.120 76 T HN 0.034 nan 8.240 nan 0.000 0.570 77 P HA 0.214 nan 4.420 nan 0.000 0.249 77 P C 0.055 177.473 177.300 0.196 0.000 1.229 77 P CA 0.027 63.153 63.100 0.043 0.000 0.788 77 P CB 0.232 31.940 31.700 0.013 0.000 1.072 78 M N -0.999 118.717 119.600 0.193 0.000 2.456 78 M HA 0.460 4.940 4.480 0.000 0.000 0.324 78 M C -0.129 176.261 176.300 0.151 0.000 1.124 78 M CA -0.312 55.127 55.300 0.231 0.000 0.959 78 M CB 2.622 35.285 32.600 0.104 0.000 1.692 78 M HN -0.321 nan 8.290 nan 0.000 0.444 79 T N 1.925 116.527 114.554 0.081 0.000 2.906 79 T HA 0.713 5.063 4.350 0.000 0.000 0.295 79 T C -1.653 173.049 174.700 0.002 0.000 1.075 79 T CA -0.733 61.328 62.100 -0.066 0.000 1.005 79 T CB 1.952 70.619 68.868 -0.336 0.000 1.136 79 T HN 0.831 nan 8.240 nan 0.000 0.498 80 K N 0.730 121.131 120.400 0.003 0.000 2.512 80 K HA 0.797 5.118 4.320 0.000 0.000 0.263 80 K C -1.107 175.539 176.600 0.077 0.000 0.966 80 K CA -0.947 55.344 56.287 0.007 0.000 0.851 80 K CB 1.833 34.302 32.500 -0.052 0.000 1.395 80 K HN 0.461 nan 8.250 nan 0.000 0.440 81 V N -1.688 118.311 119.914 0.141 0.000 2.881 81 V HA 0.701 4.821 4.120 0.000 0.000 0.316 81 V C -0.815 175.325 176.094 0.076 0.000 1.070 81 V CA -0.490 61.877 62.300 0.110 0.000 0.976 81 V CB 1.679 33.607 31.823 0.174 0.000 1.038 81 V HN 0.872 nan 8.190 nan 0.000 0.446 82 T N 2.633 117.168 114.554 -0.033 0.000 2.848 82 T HA 0.661 5.011 4.350 0.000 0.000 0.285 82 T C -1.222 173.401 174.700 -0.128 0.000 0.995 82 T CA -0.036 62.054 62.100 -0.017 0.000 0.970 82 T CB 1.022 69.873 68.868 -0.028 0.000 0.976 82 T HN 0.632 nan 8.240 nan 0.000 0.441 83 Y N 1.624 121.971 120.300 0.079 0.000 2.457 83 Y HA 0.675 5.226 4.550 0.000 0.000 0.333 83 Y C 1.151 177.066 175.900 0.026 0.000 1.119 83 Y CA -0.570 57.575 58.100 0.075 0.000 1.143 83 Y CB 1.930 40.468 38.460 0.131 0.000 1.230 83 Y HN 0.748 nan 8.280 nan 0.000 0.469 84 T N -3.089 111.574 114.554 0.183 0.000 2.843 84 T HA 0.294 4.645 4.350 0.000 0.000 0.302 84 T C 0.192 174.955 174.700 0.104 0.000 1.232 84 T CA -1.017 61.141 62.100 0.096 0.000 1.009 84 T CB 1.165 70.062 68.868 0.049 0.000 1.254 84 T HN 0.662 nan 8.240 nan 0.000 0.504 85 N N 0.804 119.546 118.700 0.071 0.000 2.132 85 N HA -0.199 4.541 4.740 0.000 0.000 0.191 85 N C 1.865 177.429 175.510 0.090 0.000 1.015 85 N CA 1.589 54.694 53.050 0.091 0.000 0.864 85 N CB -0.190 38.348 38.487 0.085 0.000 1.006 85 N HN 0.778 nan 8.380 nan 0.000 0.430 86 S N -0.078 115.665 115.700 0.071 0.000 2.603 86 S HA -0.010 4.460 4.470 0.000 0.000 0.229 86 S C 1.005 175.645 174.600 0.067 0.000 0.972 86 S CA 0.573 58.809 58.200 0.059 0.000 0.935 86 S CB 0.166 63.391 63.200 0.042 0.000 0.769 86 S HN 0.165 nan 8.310 nan 0.000 0.536 87 D N 1.714 122.170 120.400 0.094 0.000 2.312 87 D HA 0.007 4.648 4.640 0.000 0.000 0.211 87 D C 0.756 177.120 176.300 0.108 0.000 0.964 87 D CA 0.518 54.586 54.000 0.114 0.000 0.877 87 D CB -0.142 40.778 40.800 0.199 0.000 0.924 87 D HN 0.561 nan 8.370 nan 0.000 0.515 88 K N 0.267 120.726 120.400 0.098 0.000 2.491 88 K HA 0.073 4.394 4.320 0.000 0.000 0.279 88 K C 0.961 177.596 176.600 0.058 0.000 1.026 88 K CA 0.977 57.311 56.287 0.078 0.000 1.070 88 K CB 0.191 32.735 32.500 0.073 0.000 0.887 88 K HN 0.175 nan 8.250 nan 0.000 0.481 89 G N 2.403 111.233 108.800 0.051 0.000 2.176 89 G HA2 -0.232 3.728 3.960 0.000 0.000 0.253 89 G HA3 -0.232 3.728 3.960 0.000 0.000 0.253 89 G C 0.373 175.296 174.900 0.038 0.000 0.979 89 G CA 0.064 45.187 45.100 0.037 0.000 0.641 89 G HN 0.949 nan 8.290 nan 0.000 0.530 90 G N -0.717 108.113 108.800 0.050 0.000 2.849 90 G HA2 0.543 4.503 3.960 0.000 0.000 0.174 90 G HA3 0.543 4.503 3.960 0.000 0.000 0.174 90 G C 1.246 176.178 174.900 0.053 0.000 1.370 90 G CA 1.042 46.170 45.100 0.046 0.000 1.040 90 G HN 0.837 nan 8.290 nan 0.000 0.582 91 S N -0.547 115.186 115.700 0.055 0.000 2.355 91 S HA -0.123 4.348 4.470 0.000 0.000 0.222 91 S C 1.561 176.214 174.600 0.089 0.000 1.031 91 S CA 1.795 60.029 58.200 0.056 0.000 0.993 91 S CB -0.458 62.766 63.200 0.041 0.000 0.859 91 S HN 0.590 nan 8.310 nan 0.000 0.453 92 N N -0.232 118.559 118.700 0.152 0.000 2.936 92 N HA -0.113 4.627 4.740 0.000 0.000 0.236 92 N C -0.535 175.145 175.510 0.284 0.000 0.930 92 N CA 1.473 54.680 53.050 0.262 0.000 0.966 92 N CB -1.963 36.605 38.487 0.134 0.000 1.090 92 N HN 0.405 nan 8.380 nan 0.000 0.592 93 T N 1.324 115.973 114.554 0.158 0.000 2.824 93 T HA 0.571 4.921 4.350 0.000 0.000 0.280 93 T C 0.138 174.863 174.700 0.042 0.000 0.995 93 T CA -0.306 61.860 62.100 0.110 0.000 1.009 93 T CB 2.190 71.091 68.868 0.054 0.000 0.955 93 T HN 0.010 nan 8.240 nan 0.000 0.452 94 K N 1.616 122.033 120.400 0.028 0.000 2.502 94 K HA 0.625 4.945 4.320 0.000 0.000 0.257 94 K C -0.711 175.881 176.600 -0.013 0.000 0.938 94 K CA -0.921 55.334 56.287 -0.054 0.000 0.819 94 K CB 2.218 34.578 32.500 -0.234 0.000 1.333 94 K HN 0.715 nan 8.250 nan 0.000 0.434 95 T N -1.289 113.244 114.554 -0.035 0.000 2.863 95 T HA 0.837 5.187 4.350 0.000 0.000 0.285 95 T C -0.527 174.146 174.700 -0.045 0.000 1.009 95 T CA -0.795 61.279 62.100 -0.045 0.000 0.989 95 T CB 1.875 70.711 68.868 -0.052 0.000 1.004 95 T HN 0.591 nan 8.240 nan 0.000 0.455 96 A N 1.818 124.589 122.820 -0.081 0.000 2.437 96 A HA 0.891 5.211 4.320 0.000 0.000 0.292 96 A C -0.755 176.714 177.584 -0.191 0.000 1.173 96 A CA -0.939 51.032 52.037 -0.110 0.000 0.785 96 A CB 1.442 20.410 19.000 -0.053 0.000 1.351 96 A HN 0.899 nan 8.150 nan 0.000 0.431 97 E N -0.379 119.676 120.200 -0.243 0.000 2.292 97 E HA 0.504 4.854 4.350 0.000 0.000 0.272 97 E C -1.918 174.476 176.600 -0.344 0.000 0.881 97 E CA -0.333 55.939 56.400 -0.214 0.000 0.754 97 E CB 1.751 31.395 29.700 -0.094 0.000 1.201 97 E HN 0.436 nan 8.360 nan 0.000 0.425 98 F N 1.652 121.573 119.950 -0.049 0.000 2.408 98 F HA 0.254 4.781 4.527 0.000 0.000 0.344 98 F C 0.420 176.113 175.800 -0.178 0.000 1.112 98 F CA -0.635 57.261 58.000 -0.173 0.000 1.096 98 F CB 0.970 39.816 39.000 -0.258 0.000 1.129 98 F HN 0.225 nan 8.300 nan 0.000 0.486 99 D N 2.912 123.264 120.400 -0.079 0.000 2.381 99 D HA 0.261 4.901 4.640 0.000 0.000 0.235 99 D C -0.356 175.836 176.300 -0.181 0.000 1.068 99 D CA -0.326 53.649 54.000 -0.043 0.000 0.832 99 D CB 0.607 41.395 40.800 -0.021 0.000 1.101 99 D HN 0.333 nan 8.370 nan 0.000 0.515 100 F N 1.252 121.230 119.950 0.046 0.000 2.664 100 F HA 0.049 4.576 4.527 0.000 0.000 0.303 100 F C 2.306 178.148 175.800 0.070 0.000 1.092 100 F CA -0.199 57.834 58.000 0.055 0.000 1.305 100 F CB 0.354 39.419 39.000 0.109 0.000 1.054 100 F HN 0.317 nan 8.300 nan 0.000 0.565 101 S N -0.961 114.845 115.700 0.176 0.000 2.522 101 S HA -0.036 4.434 4.470 0.000 0.000 0.227 101 S C 1.316 175.958 174.600 0.070 0.000 0.986 101 S CA 0.743 59.020 58.200 0.127 0.000 0.929 101 S CB -0.089 63.161 63.200 0.084 0.000 0.769 101 S HN 0.303 nan 8.310 nan 0.000 0.529 102 E N 0.905 121.121 120.200 0.028 0.000 2.562 102 E HA 0.277 4.627 4.350 0.000 0.000 0.214 102 E C -0.300 176.257 176.600 -0.072 0.000 0.979 102 E CA -0.067 56.322 56.400 -0.018 0.000 1.002 102 E CB 0.882 30.566 29.700 -0.027 0.000 1.048 102 E HN 0.333 nan 8.360 nan 0.000 0.488 103 V N 2.672 122.524 119.914 -0.104 0.000 2.585 103 V HA 0.014 4.134 4.120 0.000 0.000 0.296 103 V C 0.541 176.389 176.094 -0.409 0.000 1.035 103 V CA 0.488 62.603 62.300 -0.308 0.000 1.084 103 V CB 0.764 32.323 31.823 -0.441 0.000 0.953 103 V HN 0.044 nan 8.190 nan 0.000 0.483 104 T N 6.726 121.042 114.554 -0.397 0.000 2.727 104 T HA 0.466 4.816 4.350 0.000 0.000 0.298 104 T C -0.449 173.982 174.700 -0.448 0.000 0.942 104 T CA 0.042 61.974 62.100 -0.280 0.000 0.997 104 T CB -0.189 68.591 68.868 -0.147 0.000 0.917 104 T HN 0.302 nan 8.240 nan 0.000 0.487 105 F N 1.885 121.758 119.950 -0.130 0.000 2.391 105 F HA 0.306 4.834 4.527 0.000 0.000 0.359 105 F C 1.586 177.333 175.800 -0.088 0.000 1.122 105 F CA -0.957 56.908 58.000 -0.223 0.000 1.120 105 F CB 1.013 39.797 39.000 -0.361 0.000 1.142 105 F HN 0.616 nan 8.300 nan 0.000 0.483 106 E N 2.226 122.474 120.200 0.080 0.000 2.268 106 E HA -0.105 4.245 4.350 0.000 0.000 0.195 106 E C 0.155 176.818 176.600 0.106 0.000 0.995 106 E CA 0.786 57.230 56.400 0.073 0.000 0.836 106 E CB 0.271 29.992 29.700 0.036 0.000 0.763 106 E HN 0.597 nan 8.360 nan 0.000 0.491 107 K N -0.587 119.890 120.400 0.129 0.000 2.579 107 K HA 0.411 4.731 4.320 0.000 0.000 0.284 107 K C -3.221 173.482 176.600 0.171 0.000 0.990 107 K CA -2.046 54.316 56.287 0.126 0.000 0.880 107 K CB 1.345 33.860 32.500 0.025 0.000 1.488 107 K HN -0.337 nan 8.250 nan 0.000 0.425 108 P HA 0.270 nan 4.420 nan 0.000 0.268 108 P C -0.496 176.911 177.300 0.178 0.000 1.205 108 P CA 0.229 63.447 63.100 0.196 0.000 0.771 108 P CB 0.905 32.733 31.700 0.213 0.000 0.858 109 G N 0.273 109.191 108.800 0.195 0.000 2.356 109 G HA2 0.356 4.316 3.960 0.000 0.000 0.294 109 G HA3 0.356 4.316 3.960 0.000 0.000 0.294 109 G C -1.822 173.075 174.900 -0.006 0.000 1.423 109 G CA -0.601 44.595 45.100 0.161 0.000 0.806 109 G HN 0.297 nan 8.290 nan 0.000 0.527 110 V N 1.023 120.881 119.914 -0.092 0.000 2.348 110 V HA 0.432 4.552 4.120 0.000 0.000 0.270 110 V C -0.897 175.092 176.094 -0.175 0.000 1.037 110 V CA -0.436 61.692 62.300 -0.286 0.000 0.872 110 V CB 0.210 31.800 31.823 -0.388 0.000 1.002 110 V HN 0.530 nan 8.190 nan 0.000 0.464 111 Y N 4.123 124.341 120.300 -0.137 0.000 2.328 111 Y HA 0.552 5.102 4.550 0.000 0.000 0.337 111 Y C -0.292 175.572 175.900 -0.060 0.000 1.008 111 Y CA -0.484 57.642 58.100 0.044 0.000 1.129 111 Y CB 1.292 39.807 38.460 0.093 0.000 1.185 111 Y HN 0.521 nan 8.280 nan 0.000 0.476 112 Y N 2.952 123.217 120.300 -0.058 0.000 2.331 112 Y HA 0.456 5.006 4.550 0.000 0.000 0.338 112 Y C -0.859 174.912 175.900 -0.215 0.000 0.992 112 Y CA -1.096 56.969 58.100 -0.059 0.000 1.121 112 Y CB 0.771 39.203 38.460 -0.046 0.000 1.184 112 Y HN 0.491 nan 8.280 nan 0.000 0.469 113 Y N 0.817 121.218 120.300 0.168 0.000 2.605 113 Y HA 0.587 5.137 4.550 0.000 0.000 0.343 113 Y C -0.482 175.468 175.900 0.084 0.000 1.036 113 Y CA -1.580 56.597 58.100 0.128 0.000 1.065 113 Y CB 2.002 40.533 38.460 0.118 0.000 1.288 113 Y HN 0.265 nan 8.280 nan 0.000 0.481 114 K N 1.243 121.800 120.400 0.262 0.000 2.345 114 K HA 0.709 5.029 4.320 0.000 0.000 0.255 114 K C -1.642 175.074 176.600 0.192 0.000 0.934 114 K CA -0.853 55.548 56.287 0.190 0.000 0.801 114 K CB 2.503 35.095 32.500 0.153 0.000 1.137 114 K HN 0.323 nan 8.250 nan 0.000 0.424 115 V N 2.387 122.451 119.914 0.251 0.000 2.459 115 V HA 0.467 4.587 4.120 0.000 0.000 0.295 115 V C -0.045 176.361 176.094 0.520 0.000 1.029 115 V CA -0.539 61.964 62.300 0.340 0.000 0.874 115 V CB 1.576 33.628 31.823 0.383 0.000 0.985 115 V HN 1.032 nan 8.190 nan 0.000 0.438 116 T N 0.589 115.418 114.554 0.458 0.000 2.841 116 T HA 0.634 4.985 4.350 0.000 0.000 0.296 116 T C -0.931 173.856 174.700 0.145 0.000 1.166 116 T CA -0.809 61.536 62.100 0.409 0.000 1.007 116 T CB 2.335 71.354 68.868 0.252 0.000 1.253 116 T HN 0.665 nan 8.240 nan 0.000 0.511 117 E N 0.640 120.822 120.200 -0.031 0.000 2.166 117 E HA 0.253 4.604 4.350 0.000 0.000 0.275 117 E C -0.587 175.997 176.600 -0.026 0.000 0.941 117 E CA -0.648 55.649 56.400 -0.172 0.000 0.784 117 E CB 0.879 30.389 29.700 -0.318 0.000 1.115 117 E HN 0.496 nan 8.360 nan 0.000 0.399 118 E N 3.655 123.808 120.200 -0.079 0.000 2.344 118 E HA 0.010 4.360 4.350 0.000 0.000 0.270 118 E C -0.316 176.231 176.600 -0.089 0.000 1.021 118 E CA 0.160 56.522 56.400 -0.064 0.000 0.887 118 E CB 0.844 30.493 29.700 -0.085 0.000 0.997 118 E HN 0.427 nan 8.360 nan 0.000 0.429 119 K N 3.907 124.220 120.400 -0.145 0.000 2.847 119 K HA 0.224 4.545 4.320 0.000 0.000 0.213 119 K C 1.038 177.445 176.600 -0.322 0.000 1.174 119 K CA -0.134 55.917 56.287 -0.393 0.000 1.095 119 K CB -0.244 31.985 32.500 -0.452 0.000 1.581 119 K HN 0.372 nan 8.250 nan 0.000 0.514 120 I N -0.799 119.632 120.570 -0.232 0.000 2.130 120 I HA -0.117 4.053 4.170 0.000 0.000 0.234 120 I C -0.400 175.622 176.117 -0.158 0.000 1.067 120 I CA 0.697 61.904 61.300 -0.155 0.000 1.339 120 I CB -0.514 37.424 38.000 -0.104 0.000 1.073 120 I HN 0.170 nan 8.210 nan 0.000 0.405 121 D N 1.709 122.015 120.400 -0.156 0.000 2.479 121 D HA 0.325 4.965 4.640 0.000 0.000 0.247 121 D C -0.763 175.477 176.300 -0.101 0.000 1.119 121 D CA -0.447 53.493 54.000 -0.099 0.000 0.922 121 D CB 0.619 41.392 40.800 -0.044 0.000 1.014 121 D HN 0.147 nan 8.370 nan 0.000 0.510 122 K N 1.103 121.419 120.400 -0.140 0.000 2.412 122 K HA 0.188 4.508 4.320 0.000 0.000 0.284 122 K C -0.218 176.389 176.600 0.011 0.000 1.046 122 K CA -0.421 55.802 56.287 -0.107 0.000 0.999 122 K CB 0.983 33.406 32.500 -0.130 0.000 0.941 122 K HN 0.249 nan 8.250 nan 0.000 0.474 123 V N 7.064 127.007 119.914 0.050 0.000 2.508 123 V HA 0.070 4.190 4.120 0.000 0.000 0.281 123 V C -1.747 174.256 176.094 -0.152 0.000 1.041 123 V CA -1.728 60.417 62.300 -0.259 0.000 1.016 123 V CB 0.402 31.992 31.823 -0.389 0.000 0.984 123 V HN 0.731 nan 8.190 nan 0.000 0.478 124 P HA 0.073 nan 4.420 nan 0.000 0.264 124 P C 0.984 178.258 177.300 -0.043 0.000 1.183 124 P CA 1.298 64.359 63.100 -0.065 0.000 0.763 124 P CB 0.570 32.251 31.700 -0.032 0.000 0.807 125 G N 1.332 110.132 108.800 -0.001 0.000 2.179 125 G HA2 -0.211 3.749 3.960 0.000 0.000 0.260 125 G HA3 -0.211 3.749 3.960 0.000 0.000 0.260 125 G C -0.032 174.863 174.900 -0.008 0.000 0.977 125 G CA 0.046 45.147 45.100 0.000 0.000 0.641 125 G HN 0.558 nan 8.290 nan 0.000 0.533 126 V N 1.005 120.917 119.914 -0.003 0.000 2.439 126 V HA 0.702 4.823 4.120 0.000 0.000 0.282 126 V C 0.577 176.671 176.094 -0.000 0.000 1.039 126 V CA 0.143 62.405 62.300 -0.064 0.000 0.913 126 V CB 1.731 33.447 31.823 -0.179 0.000 0.983 126 V HN 0.466 nan 8.190 nan 0.000 0.460 127 S N 4.276 119.940 115.700 -0.060 0.000 2.429 127 S HA 0.603 5.074 4.470 0.000 0.000 0.302 127 S C -1.012 173.563 174.600 -0.042 0.000 1.115 127 S CA -0.439 57.782 58.200 0.035 0.000 1.095 127 S CB 0.181 63.398 63.200 0.027 0.000 0.987 127 S HN 0.476 nan 8.310 nan 0.000 0.474 128 Y N 2.808 123.161 120.300 0.089 0.000 2.313 128 Y HA 0.257 4.807 4.550 0.000 0.000 0.332 128 Y C 0.814 176.788 175.900 0.124 0.000 1.071 128 Y CA -0.557 57.616 58.100 0.122 0.000 1.169 128 Y CB 0.652 39.183 38.460 0.120 0.000 1.192 128 Y HN 0.593 nan 8.280 nan 0.000 0.487 129 D N 1.527 122.082 120.400 0.258 0.000 2.487 129 D HA -0.049 4.591 4.640 0.000 0.000 0.243 129 D C 0.911 177.401 176.300 0.317 0.000 1.154 129 D CA 0.454 54.627 54.000 0.288 0.000 0.876 129 D CB 0.907 41.964 40.800 0.428 0.000 1.161 129 D HN 0.731 nan 8.370 nan 0.000 0.478 130 T N -0.407 114.287 114.554 0.232 0.000 3.145 130 T HA 0.093 4.443 4.350 0.000 0.000 0.255 130 T C 0.698 175.513 174.700 0.192 0.000 1.039 130 T CA -0.452 61.768 62.100 0.200 0.000 0.928 130 T CB -0.204 68.744 68.868 0.134 0.000 1.029 130 T HN 0.206 nan 8.240 nan 0.000 0.554 131 T N 2.809 117.491 114.554 0.214 0.000 2.940 131 T HA 0.309 4.659 4.350 0.000 0.000 0.309 131 T C 0.056 174.874 174.700 0.197 0.000 1.056 131 T CA -0.017 62.134 62.100 0.084 0.000 1.137 131 T CB 0.979 69.767 68.868 -0.134 0.000 0.976 131 T HN 0.379 nan 8.240 nan 0.000 0.547 132 S N 1.811 117.530 115.700 0.032 0.000 2.473 132 S HA 0.577 5.047 4.470 0.000 0.000 0.307 132 S C -1.468 173.096 174.600 -0.060 0.000 1.094 132 S CA -0.753 57.515 58.200 0.114 0.000 1.070 132 S CB 0.341 63.599 63.200 0.097 0.000 1.019 132 S HN 0.536 nan 8.310 nan 0.000 0.480 133 Y N 2.030 122.384 120.300 0.089 0.000 2.387 133 Y HA 0.399 4.949 4.550 0.000 0.000 0.336 133 Y C 0.964 176.822 175.900 -0.069 0.000 1.067 133 Y CA -0.504 57.584 58.100 -0.019 0.000 1.114 133 Y CB 1.920 40.362 38.460 -0.029 0.000 1.208 133 Y HN 0.483 nan 8.280 nan 0.000 0.458 134 T N 3.347 117.825 114.554 -0.127 0.000 2.845 134 T HA 0.534 4.884 4.350 0.000 0.000 0.288 134 T C -0.740 173.699 174.700 -0.435 0.000 0.980 134 T CA -0.573 61.350 62.100 -0.295 0.000 1.071 134 T CB 0.809 69.413 68.868 -0.440 0.000 0.941 134 T HN 0.296 nan 8.240 nan 0.000 0.487 135 V N 3.880 123.701 119.914 -0.155 0.000 2.531 135 V HA 0.362 4.482 4.120 0.000 0.000 0.301 135 V C -0.438 175.602 176.094 -0.091 0.000 1.034 135 V CA -0.870 61.379 62.300 -0.084 0.000 0.865 135 V CB 1.871 33.715 31.823 0.035 0.000 0.995 135 V HN 0.829 nan 8.190 nan 0.000 0.424 136 Q N 3.156 122.859 119.800 -0.162 0.000 2.325 136 Q HA 0.606 4.946 4.340 0.000 0.000 0.262 136 Q C -1.078 174.783 176.000 -0.231 0.000 0.968 136 Q CA -0.592 54.993 55.803 -0.363 0.000 0.877 136 Q CB 2.583 31.080 28.738 -0.401 0.000 1.253 136 Q HN 0.596 nan 8.270 nan 0.000 0.448 137 V N 3.611 123.364 119.914 -0.269 0.000 2.350 137 V HA 0.164 4.284 4.120 0.000 0.000 0.276 137 V C -0.160 175.694 176.094 -0.400 0.000 1.028 137 V CA -0.702 61.395 62.300 -0.339 0.000 0.860 137 V CB 0.585 32.135 31.823 -0.454 0.000 0.990 137 V HN 0.742 nan 8.190 nan 0.000 0.453 138 H N 3.771 122.518 119.070 -0.539 0.000 2.782 138 H HA 0.336 4.892 4.556 0.000 0.000 0.285 138 H C -0.628 174.463 175.328 -0.395 0.000 1.093 138 H CA -0.405 55.327 56.048 -0.526 0.000 1.410 138 H CB 1.621 30.780 29.762 -1.004 0.000 1.439 138 H HN 0.396 nan 8.280 nan 0.000 0.469 139 V N 6.794 126.597 119.914 -0.185 0.000 2.333 139 V HA 0.196 4.316 4.120 0.000 0.000 0.274 139 V C 0.319 176.414 176.094 0.001 0.000 1.028 139 V CA -0.457 61.731 62.300 -0.185 0.000 0.851 139 V CB 1.110 32.711 31.823 -0.370 0.000 1.000 139 V HN 0.555 nan 8.190 nan 0.000 0.456 140 L N 3.467 124.706 121.223 0.028 0.000 2.330 140 L HA 0.506 4.846 4.340 0.000 0.000 0.271 140 L C -0.070 176.885 176.870 0.142 0.000 1.013 140 L CA -0.579 54.329 54.840 0.114 0.000 0.816 140 L CB 2.027 44.157 42.059 0.118 0.000 1.287 140 L HN 0.686 nan 8.230 nan 0.000 0.435 141 W N 4.217 125.544 121.300 0.044 0.000 2.322 141 W HA 0.015 4.675 4.660 0.000 0.000 0.328 141 W C -0.516 176.026 176.519 0.040 0.000 1.395 141 W CA 0.147 57.517 57.345 0.042 0.000 1.267 141 W CB 0.675 30.160 29.460 0.041 0.000 1.259 141 W HN 0.552 nan 8.180 nan 0.000 0.560 142 N N 4.674 122.963 118.700 -0.686 0.000 2.424 142 N HA 0.033 4.773 4.740 0.000 0.000 0.271 142 N C 0.672 175.768 175.510 -0.690 0.000 0.985 142 N CA -0.028 52.726 53.050 -0.494 0.000 0.921 142 N CB 1.213 39.508 38.487 -0.320 0.000 1.149 142 N HN 0.521 nan 8.380 nan 0.000 0.492 143 E N 2.109 122.144 120.200 -0.275 0.000 2.076 143 E HA -0.136 4.215 4.350 0.000 0.000 0.190 143 E C 0.843 177.395 176.600 -0.081 0.000 0.979 143 E CA 0.784 57.140 56.400 -0.074 0.000 0.807 143 E CB 0.324 30.074 29.700 0.085 0.000 0.761 143 E HN 0.691 nan 8.360 nan 0.000 0.454 144 E N 1.010 121.157 120.200 -0.088 0.000 2.051 144 E HA -0.196 4.154 4.350 0.000 0.000 0.192 144 E C 1.992 178.531 176.600 -0.102 0.000 0.991 144 E CA 1.012 57.373 56.400 -0.066 0.000 0.799 144 E CB 0.148 29.817 29.700 -0.051 0.000 0.748 144 E HN 0.251 nan 8.360 nan 0.000 0.449 145 Q N -0.387 119.307 119.800 -0.176 0.000 2.432 145 Q HA -0.031 4.309 4.340 0.000 0.000 0.205 145 Q C -0.140 175.703 176.000 -0.262 0.000 0.945 145 Q CA 0.107 55.796 55.803 -0.190 0.000 0.924 145 Q CB 0.523 29.145 28.738 -0.193 0.000 1.016 145 Q HN 0.175 nan 8.270 nan 0.000 0.503 146 Q N 0.437 120.003 119.800 -0.389 0.000 2.435 146 Q HA -0.195 4.145 4.340 0.000 0.000 0.312 146 Q C -0.664 174.903 176.000 -0.721 0.000 1.333 146 Q CA 1.257 56.790 55.803 -0.450 0.000 0.883 146 Q CB -1.376 27.360 28.738 -0.004 0.000 1.170 146 Q HN 0.348 nan 8.270 nan 0.000 0.443 147 K N -0.302 119.412 120.400 -1.142 0.000 2.562 147 K HA 0.462 4.782 4.320 0.000 0.000 0.267 147 K C -2.885 173.379 176.600 -0.560 0.000 0.938 147 K CA -2.052 53.885 56.287 -0.583 0.000 0.840 147 K CB 2.194 34.533 32.500 -0.268 0.000 1.390 147 K HN -0.276 nan 8.250 nan 0.000 0.428 148 P HA 0.112 nan 4.420 nan 0.000 0.276 148 P C -1.205 176.089 177.300 -0.010 0.000 1.243 148 P CA -0.442 62.681 63.100 0.040 0.000 0.768 148 P CB 0.869 32.681 31.700 0.187 0.000 0.856 149 V N 3.395 123.283 119.914 -0.044 0.000 2.495 149 V HA 0.517 4.638 4.120 0.000 0.000 0.298 149 V C 0.380 176.440 176.094 -0.057 0.000 1.031 149 V CA -1.138 61.143 62.300 -0.031 0.000 0.871 149 V CB 1.617 33.405 31.823 -0.057 0.000 0.988 149 V HN 0.602 nan 8.190 nan 0.000 0.432 150 A N 3.527 126.312 122.820 -0.057 0.000 2.526 150 A HA 0.343 4.663 4.320 0.000 0.000 0.267 150 A C 1.110 178.656 177.584 -0.064 0.000 1.095 150 A CA 0.536 52.485 52.037 -0.146 0.000 0.775 150 A CB -0.199 18.762 19.000 -0.064 0.000 1.036 150 A HN 0.943 nan 8.150 nan 0.000 0.510 151 T N 1.473 115.985 114.554 -0.070 0.000 3.038 151 T HA 0.306 4.656 4.350 0.000 0.000 0.244 151 T C 0.053 174.849 174.700 0.160 0.000 1.016 151 T CA 1.479 63.610 62.100 0.053 0.000 1.098 151 T CB -0.092 68.848 68.868 0.121 0.000 0.954 151 T HN 0.876 nan 8.240 nan 0.000 0.469 152 Y N -0.662 119.613 120.300 -0.041 0.000 2.638 152 Y HA 0.751 5.301 4.550 0.000 0.000 0.335 152 Y C -2.064 173.810 175.900 -0.043 0.000 1.155 152 Y CA -2.238 55.824 58.100 -0.063 0.000 1.046 152 Y CB 0.885 39.283 38.460 -0.103 0.000 1.303 152 Y HN -0.105 nan 8.280 nan 0.000 0.460 153 I N 2.497 123.106 120.570 0.065 0.000 2.533 153 I HA 0.629 4.800 4.170 0.000 0.000 0.290 153 I C -1.238 174.939 176.117 0.100 0.000 1.056 153 I CA -1.169 60.124 61.300 -0.011 0.000 1.057 153 I CB 2.288 40.226 38.000 -0.103 0.000 1.240 153 I HN 0.536 nan 8.210 nan 0.000 0.423 154 V N 3.589 123.578 119.914 0.124 0.000 2.680 154 V HA 0.879 4.999 4.120 0.000 0.000 0.309 154 V C 0.220 176.393 176.094 0.133 0.000 1.052 154 V CA -0.558 61.838 62.300 0.161 0.000 0.908 154 V CB 1.785 33.755 31.823 0.245 0.000 1.001 154 V HN 0.890 nan 8.190 nan 0.000 0.431 155 G N 2.083 110.961 108.800 0.130 0.000 2.519 155 G HA2 0.821 4.781 3.960 0.000 0.000 0.307 155 G HA3 0.821 4.781 3.960 0.000 0.000 0.307 155 G C -1.698 173.347 174.900 0.241 0.000 1.266 155 G CA -0.626 44.512 45.100 0.064 0.000 0.970 155 G HN 0.871 nan 8.290 nan 0.000 0.481 156 Y N -1.222 119.209 120.300 0.219 0.000 2.597 156 Y HA 0.722 5.272 4.550 0.000 0.000 0.340 156 Y C 0.508 176.522 175.900 0.190 0.000 1.097 156 Y CA -1.334 56.883 58.100 0.195 0.000 1.037 156 Y CB 2.086 40.614 38.460 0.114 0.000 1.305 156 Y HN 0.596 nan 8.280 nan 0.000 0.463 157 K N 0.075 120.608 120.400 0.221 0.000 2.290 157 K HA 0.334 4.654 4.320 0.000 0.000 0.225 157 K C -0.430 176.164 176.600 -0.009 0.000 1.060 157 K CA 0.336 56.548 56.287 -0.126 0.000 0.903 157 K CB 0.480 32.836 32.500 -0.241 0.000 1.158 157 K HN 0.864 nan 8.250 nan 0.000 0.460 158 E N 0.054 120.275 120.200 0.036 0.000 3.666 158 E HA 0.190 4.541 4.350 0.000 0.000 0.230 158 E C -0.803 175.829 176.600 0.053 0.000 1.235 158 E CA 0.060 56.485 56.400 0.042 0.000 1.096 158 E CB 1.412 31.111 29.700 -0.001 0.000 1.287 158 E HN 0.754 nan 8.360 nan 0.000 0.406 159 G N 1.336 110.185 108.800 0.080 0.000 2.148 159 G HA2 -0.267 3.694 3.960 0.000 0.000 0.254 159 G HA3 -0.267 3.694 3.960 0.000 0.000 0.254 159 G C 0.170 175.080 174.900 0.015 0.000 0.981 159 G CA 0.406 45.516 45.100 0.016 0.000 0.670 159 G HN 0.336 nan 8.290 nan 0.000 0.528 160 S N -0.050 115.691 115.700 0.069 0.000 2.605 160 S HA 0.506 4.976 4.470 0.000 0.000 0.308 160 S C -0.051 174.636 174.600 0.145 0.000 1.113 160 S CA -0.811 57.432 58.200 0.071 0.000 1.049 160 S CB 1.654 64.888 63.200 0.058 0.000 1.001 160 S HN 0.390 nan 8.310 nan 0.000 0.480 161 K N 2.631 123.100 120.400 0.116 0.000 2.378 161 K HA 0.404 4.725 4.320 0.000 0.000 0.288 161 K C -0.142 176.534 176.600 0.126 0.000 1.057 161 K CA -0.190 56.196 56.287 0.165 0.000 0.971 161 K CB 0.256 32.824 32.500 0.112 0.000 0.975 161 K HN 0.480 nan 8.250 nan 0.000 0.475 162 V N 0.968 120.973 119.914 0.151 0.000 3.147 162 V HA 0.532 4.652 4.120 0.000 0.000 0.306 162 V C -2.852 173.271 176.094 0.050 0.000 1.209 162 V CA -2.992 59.368 62.300 0.100 0.000 1.023 162 V CB 1.653 33.554 31.823 0.130 0.000 1.059 162 V HN 0.464 nan 8.190 nan 0.000 0.435 163 P HA 0.352 nan 4.420 nan 0.000 0.269 163 P C -0.305 176.867 177.300 -0.214 0.000 1.209 163 P CA 0.050 63.102 63.100 -0.081 0.000 0.776 163 P CB 0.271 31.933 31.700 -0.062 0.000 0.876 164 I N 2.429 122.773 120.570 -0.376 0.000 2.436 164 I HA 0.135 4.305 4.170 0.000 0.000 0.289 164 I C 0.641 176.444 176.117 -0.524 0.000 1.083 164 I CA 0.392 61.211 61.300 -0.802 0.000 1.372 164 I CB 0.039 37.619 38.000 -0.700 0.000 1.408 164 I HN 0.313 nan 8.210 nan 0.000 0.516 165 Q N 6.870 126.360 119.800 -0.517 0.000 2.305 165 Q HA 0.544 4.884 4.340 0.000 0.000 0.271 165 Q C -1.848 173.953 176.000 -0.332 0.000 1.046 165 Q CA -0.403 55.249 55.803 -0.251 0.000 0.798 165 Q CB 1.672 30.352 28.738 -0.096 0.000 1.286 165 Q HN 0.404 nan 8.270 nan 0.000 0.435 166 F N 1.857 121.819 119.950 0.020 0.000 2.495 166 F HA 0.536 5.063 4.527 0.000 0.000 0.327 166 F C 0.001 175.815 175.800 0.023 0.000 1.103 166 F CA -0.729 57.333 58.000 0.103 0.000 0.949 166 F CB 2.041 41.175 39.000 0.224 0.000 1.142 166 F HN 0.342 nan 8.300 nan 0.000 0.457 167 K N 3.774 124.270 120.400 0.160 0.000 2.425 167 K HA 0.388 4.708 4.320 0.000 0.000 0.259 167 K C -1.145 175.446 176.600 -0.014 0.000 0.978 167 K CA -0.593 55.715 56.287 0.034 0.000 0.883 167 K CB 0.607 33.117 32.500 0.017 0.000 1.110 167 K HN 0.650 nan 8.250 nan 0.000 0.436 168 N N 1.494 120.104 118.700 -0.150 0.000 2.370 168 N HA 0.210 4.950 4.740 0.000 0.000 0.303 168 N C -1.032 174.365 175.510 -0.188 0.000 1.103 168 N CA -0.518 52.395 53.050 -0.229 0.000 0.848 168 N CB 2.052 40.235 38.487 -0.506 0.000 1.235 168 N HN 0.589 nan 8.380 nan 0.000 0.496 169 S N 0.741 116.357 115.700 -0.141 0.000 2.473 169 S HA 0.499 4.970 4.470 0.000 0.000 0.307 169 S C -0.743 173.801 174.600 -0.095 0.000 1.094 169 S CA -0.842 57.299 58.200 -0.098 0.000 1.070 169 S CB 1.230 64.397 63.200 -0.054 0.000 1.019 169 S HN 0.418 nan 8.310 nan 0.000 0.480 170 L N 3.204 124.378 121.223 -0.081 0.000 2.265 170 L HA 0.620 4.960 4.340 0.000 0.000 0.289 170 L C -0.615 176.234 176.870 -0.036 0.000 1.033 170 L CA -0.009 54.797 54.840 -0.057 0.000 0.814 170 L CB 1.051 43.077 42.059 -0.055 0.000 1.203 170 L HN 0.832 nan 8.230 nan 0.000 0.423 171 D N 2.284 122.668 120.400 -0.026 0.000 2.229 171 D HA 0.563 5.203 4.640 0.000 0.000 0.249 171 D C -0.805 175.480 176.300 -0.026 0.000 1.027 171 D CA -0.010 53.976 54.000 -0.023 0.000 0.923 171 D CB 1.815 42.605 40.800 -0.016 0.000 1.174 171 D HN 0.628 nan 8.370 nan 0.000 0.443 172 S N -0.070 115.609 115.700 -0.036 0.000 2.751 172 S HA 0.743 5.213 4.470 0.000 0.000 0.310 172 S C -0.225 174.343 174.600 -0.053 0.000 1.128 172 S CA -0.591 57.576 58.200 -0.055 0.000 0.931 172 S CB 2.051 65.213 63.200 -0.065 0.000 1.177 172 S HN 0.538 nan 8.310 nan 0.000 0.530 173 T N 0.489 115.001 114.554 -0.070 0.000 2.681 173 T HA 0.756 5.106 4.350 0.000 0.000 0.296 173 T C -1.650 172.997 174.700 -0.090 0.000 1.157 173 T CA -0.353 61.708 62.100 -0.064 0.000 1.025 173 T CB 1.331 70.172 68.868 -0.045 0.000 1.441 173 T HN 0.875 nan 8.240 nan 0.000 0.504 174 T N 0.474 114.974 114.554 -0.089 0.000 2.903 174 T HA 0.737 5.088 4.350 0.000 0.000 0.299 174 T C -1.674 172.944 174.700 -0.137 0.000 1.093 174 T CA -0.809 61.221 62.100 -0.117 0.000 1.002 174 T CB 1.566 70.376 68.868 -0.096 0.000 1.127 174 T HN 0.537 nan 8.240 nan 0.000 0.488 175 L N 1.759 122.867 121.223 -0.191 0.000 2.349 175 L HA 0.730 5.070 4.340 0.000 0.000 0.278 175 L C -0.690 176.072 176.870 -0.179 0.000 0.996 175 L CA -0.101 54.607 54.840 -0.220 0.000 0.825 175 L CB 1.869 43.685 42.059 -0.405 0.000 1.243 175 L HN 0.957 nan 8.230 nan 0.000 0.412 176 T N 4.777 119.261 114.554 -0.116 0.000 2.770 176 T HA 0.612 4.962 4.350 0.000 0.000 0.283 176 T C -0.635 174.029 174.700 -0.059 0.000 0.988 176 T CA -0.378 61.663 62.100 -0.099 0.000 0.957 176 T CB 1.334 70.161 68.868 -0.069 0.000 0.930 176 T HN 0.354 nan 8.240 nan 0.000 0.443 177 V N 4.785 124.645 119.914 -0.089 0.000 2.370 177 V HA 0.479 4.599 4.120 0.000 0.000 0.283 177 V C 0.059 176.119 176.094 -0.057 0.000 1.023 177 V CA -0.821 61.461 62.300 -0.030 0.000 0.857 177 V CB 1.267 33.056 31.823 -0.057 0.000 0.985 177 V HN 0.728 nan 8.190 nan 0.000 0.443 178 K N 2.995 123.407 120.400 0.020 0.000 2.259 178 K HA 0.699 5.019 4.320 0.000 0.000 0.249 178 K C -0.889 175.744 176.600 0.054 0.000 0.942 178 K CA -1.150 55.143 56.287 0.010 0.000 0.816 178 K CB 2.448 34.961 32.500 0.021 0.000 1.155 178 K HN 0.438 nan 8.250 nan 0.000 0.428 179 K N 2.149 122.565 120.400 0.026 0.000 2.221 179 K HA 0.282 4.602 4.320 0.000 0.000 0.258 179 K C -1.466 175.136 176.600 0.002 0.000 0.944 179 K CA -0.544 55.774 56.287 0.051 0.000 0.823 179 K CB 1.332 33.869 32.500 0.061 0.000 1.113 179 K HN 0.457 nan 8.250 nan 0.000 0.431 180 K N 3.514 123.895 120.400 -0.031 0.000 2.507 180 K HA 0.443 4.763 4.320 0.000 0.000 0.252 180 K C -1.552 174.993 176.600 -0.091 0.000 0.943 180 K CA -0.816 55.449 56.287 -0.037 0.000 0.808 180 K CB 1.469 33.967 32.500 -0.005 0.000 1.142 180 K HN 0.383 nan 8.250 nan 0.000 0.426 181 V N 3.433 123.311 119.914 -0.061 0.000 2.435 181 V HA 0.480 4.600 4.120 0.000 0.000 0.290 181 V C -0.253 175.858 176.094 0.028 0.000 1.030 181 V CA -0.519 61.763 62.300 -0.031 0.000 0.881 181 V CB 1.314 33.154 31.823 0.027 0.000 0.983 181 V HN 0.965 nan 8.190 nan 0.000 0.445 182 S N 2.439 118.169 115.700 0.051 0.000 2.704 182 S HA 1.000 5.470 4.470 0.000 0.000 0.296 182 S C -0.094 174.527 174.600 0.034 0.000 1.138 182 S CA -0.351 57.873 58.200 0.040 0.000 0.875 182 S CB 1.862 65.076 63.200 0.023 0.000 1.151 182 S HN 2.256 nan 8.310 nan 0.000 0.500 183 G N 0.378 109.182 108.800 0.007 0.000 2.785 183 G HA2 -0.006 3.955 3.960 0.000 0.000 0.686 183 G HA3 -0.006 3.955 3.960 0.000 0.000 0.686 183 G C 0.434 175.316 174.900 -0.029 0.000 1.155 183 G CA 0.114 45.195 45.100 -0.032 0.000 0.760 183 G HN 1.882 nan 8.290 nan 0.000 0.624 184 T N -1.045 113.498 114.554 -0.019 0.000 2.946 184 T HA 0.094 4.444 4.350 0.000 0.000 0.271 184 T C 2.222 176.955 174.700 0.055 0.000 1.104 184 T CA 2.001 64.128 62.100 0.045 0.000 1.114 184 T CB 0.046 68.974 68.868 0.100 0.000 0.867 184 T HN 1.820 nan 8.240 nan 0.000 0.513 185 G N 0.767 109.438 108.800 -0.215 0.000 2.833 185 G HA2 0.432 4.393 3.960 0.000 0.000 0.210 185 G HA3 0.432 4.393 3.960 0.000 0.000 0.210 185 G C 0.789 175.541 174.900 -0.247 0.000 1.139 185 G CA -0.095 44.690 45.100 -0.524 0.000 0.771 185 G HN 0.749 nan 8.290 nan 0.000 0.535 186 G N 0.704 109.436 108.800 -0.114 0.000 2.265 186 G HA2 0.293 4.253 3.960 0.000 0.000 0.240 186 G HA3 0.293 4.253 3.960 0.000 0.000 0.240 186 G C -0.803 174.211 174.900 0.190 0.000 1.270 186 G CA -0.054 45.132 45.100 0.143 0.000 0.901 186 G HN 0.108 nan 8.290 nan 0.000 0.507 187 D N 1.311 121.893 120.400 0.303 0.000 2.313 187 D HA 0.267 4.907 4.640 0.000 0.000 0.239 187 D C 1.270 177.686 176.300 0.194 0.000 1.142 187 D CA -0.699 53.423 54.000 0.204 0.000 0.847 187 D CB 1.045 41.944 40.800 0.165 0.000 1.082 187 D HN 0.159 nan 8.370 nan 0.000 0.480 188 R N 1.201 121.783 120.500 0.136 0.000 2.313 188 R HA 0.083 4.423 4.340 0.000 0.000 0.199 188 R C 1.325 177.686 176.300 0.101 0.000 0.958 188 R CA 0.415 56.586 56.100 0.118 0.000 1.047 188 R CB 0.038 30.389 30.300 0.086 0.000 0.955 188 R HN 0.373 nan 8.270 nan 0.000 0.481 189 S N -1.494 114.257 115.700 0.085 0.000 2.650 189 S HA 0.193 4.663 4.470 0.000 0.000 0.240 189 S C 0.396 175.012 174.600 0.026 0.000 1.007 189 S CA -0.658 57.577 58.200 0.057 0.000 0.984 189 S CB 0.218 63.442 63.200 0.041 0.000 0.910 189 S HN 0.058 nan 8.310 nan 0.000 0.509 190 K N 1.887 122.295 120.400 0.014 0.000 2.322 190 K HA 0.131 4.451 4.320 0.000 0.000 0.283 190 K C -1.153 175.365 176.600 -0.136 0.000 1.042 190 K CA -0.284 55.907 56.287 -0.161 0.000 0.958 190 K CB 0.362 32.627 32.500 -0.392 0.000 0.984 190 K HN 0.149 nan 8.250 nan 0.000 0.473 191 D N 4.787 125.077 120.400 -0.184 0.000 2.347 191 D HA 0.109 4.749 4.640 0.000 0.000 0.235 191 D C -0.741 175.433 176.300 -0.209 0.000 1.149 191 D CA -0.101 53.860 54.000 -0.065 0.000 0.850 191 D CB 0.369 41.158 40.800 -0.019 0.000 1.061 191 D HN 0.311 nan 8.370 nan 0.000 0.487 192 F N 2.098 121.972 119.950 -0.126 0.000 2.420 192 F HA 0.142 4.669 4.527 0.000 0.000 0.352 192 F C 1.399 177.072 175.800 -0.211 0.000 1.108 192 F CA -0.611 57.238 58.000 -0.251 0.000 1.162 192 F CB 0.574 39.353 39.000 -0.369 0.000 1.118 192 F HN 0.045 nan 8.300 nan 0.000 0.510 193 N N 3.566 122.220 118.700 -0.076 0.000 2.520 193 N HA 0.324 5.064 4.740 0.000 0.000 0.273 193 N C -1.008 174.130 175.510 -0.621 0.000 1.155 193 N CA 0.210 53.134 53.050 -0.209 0.000 0.967 193 N CB 0.864 39.274 38.487 -0.129 0.000 1.092 193 N HN 0.355 nan 8.380 nan 0.000 0.457 194 F N -0.805 118.825 119.950 -0.534 0.000 2.620 194 F HA 0.596 5.123 4.527 0.000 0.000 0.320 194 F C 0.723 176.136 175.800 -0.646 0.000 1.069 194 F CA -0.820 56.692 58.000 -0.812 0.000 0.953 194 F CB 2.297 40.248 39.000 -1.749 0.000 1.322 194 F HN 0.348 nan 8.300 nan 0.000 0.479 195 G N 1.434 110.144 108.800 -0.151 0.000 2.687 195 G HA2 0.600 4.560 3.960 0.000 0.000 0.301 195 G HA3 0.600 4.560 3.960 0.000 0.000 0.301 195 G C -2.570 172.460 174.900 0.215 0.000 1.416 195 G CA -0.620 44.455 45.100 -0.041 0.000 1.005 195 G HN 0.599 nan 8.290 nan 0.000 0.509 196 L N 1.480 122.904 121.223 0.335 0.000 2.356 196 L HA 0.846 5.186 4.340 0.000 0.000 0.277 196 L C -0.484 176.513 176.870 0.211 0.000 0.996 196 L CA -0.268 54.769 54.840 0.329 0.000 0.822 196 L CB 2.338 44.618 42.059 0.369 0.000 1.256 196 L HN 0.383 nan 8.230 nan 0.000 0.413 197 T N 6.359 121.022 114.554 0.181 0.000 2.815 197 T HA 0.550 4.900 4.350 0.000 0.000 0.289 197 T C -0.394 174.401 174.700 0.158 0.000 1.000 197 T CA -0.286 61.898 62.100 0.140 0.000 0.958 197 T CB 0.830 69.762 68.868 0.106 0.000 0.944 197 T HN 0.475 nan 8.240 nan 0.000 0.442 198 L N 3.711 125.005 121.223 0.117 0.000 2.282 198 L HA 0.493 4.833 4.340 0.000 0.000 0.288 198 L C 0.464 177.394 176.870 0.100 0.000 1.033 198 L CA -1.066 53.843 54.840 0.115 0.000 0.807 198 L CB 0.815 42.899 42.059 0.041 0.000 1.209 198 L HN 0.281 nan 8.230 nan 0.000 0.423 199 K N 2.646 123.112 120.400 0.111 0.000 2.205 199 K HA 0.521 4.841 4.320 0.000 0.000 0.279 199 K C -0.047 176.611 176.600 0.096 0.000 1.027 199 K CA -0.372 55.968 56.287 0.090 0.000 0.932 199 K CB 1.926 34.472 32.500 0.077 0.000 1.032 199 K HN 0.666 nan 8.250 nan 0.000 0.466 200 A N 3.326 126.197 122.820 0.084 0.000 2.445 200 A HA 0.195 4.515 4.320 0.000 0.000 0.242 200 A C 0.311 177.946 177.584 0.085 0.000 1.075 200 A CA -0.186 51.907 52.037 0.094 0.000 0.777 200 A CB -0.178 18.863 19.000 0.068 0.000 1.013 200 A HN 0.921 nan 8.150 nan 0.000 0.493 201 N N -0.753 118.010 118.700 0.104 0.000 3.102 201 N HA 0.216 4.956 4.740 0.000 0.000 0.299 201 N C 0.530 176.010 175.510 -0.049 0.000 1.482 201 N CA -0.129 52.947 53.050 0.045 0.000 0.785 201 N CB 0.335 38.887 38.487 0.108 0.000 1.680 201 N HN 0.617 nan 8.380 nan 0.000 0.594 202 Q N -1.073 118.595 119.800 -0.219 0.000 2.181 202 Q HA -0.202 4.139 4.340 0.000 0.000 0.205 202 Q C 0.316 176.073 176.000 -0.405 0.000 0.980 202 Q CA 1.643 57.222 55.803 -0.373 0.000 0.862 202 Q CB -0.475 27.919 28.738 -0.574 0.000 0.905 202 Q HN 0.693 nan 8.270 nan 0.000 0.429 203 Y N -0.784 119.427 120.300 -0.148 0.000 2.347 203 Y HA 0.126 4.676 4.550 0.000 0.000 0.294 203 Y C 0.080 175.545 175.900 -0.726 0.000 1.117 203 Y CA 0.134 57.968 58.100 -0.443 0.000 1.184 203 Y CB 0.375 38.525 38.460 -0.517 0.000 1.047 203 Y HN 0.050 nan 8.280 nan 0.000 0.546 204 Y N 0.543 120.932 120.300 0.149 0.000 2.349 204 Y HA 0.410 4.960 4.550 0.000 0.000 0.324 204 Y C -0.152 175.780 175.900 0.054 0.000 1.005 204 Y CA -1.779 56.377 58.100 0.093 0.000 1.240 204 Y CB 0.959 39.474 38.460 0.091 0.000 1.117 204 Y HN -0.278 nan 8.280 nan 0.000 0.463 205 K N 1.601 122.084 120.400 0.139 0.000 2.107 205 K HA 0.693 5.014 4.320 0.000 0.000 0.251 205 K C 0.215 176.869 176.600 0.090 0.000 1.012 205 K CA -0.749 55.588 56.287 0.083 0.000 0.920 205 K CB 0.771 33.298 32.500 0.044 0.000 1.033 205 K HN 0.753 nan 8.250 nan 0.000 0.478 206 A N 1.196 124.055 122.820 0.065 0.000 2.587 206 A HA 0.036 4.356 4.320 0.000 0.000 0.233 206 A C 0.961 178.579 177.584 0.057 0.000 1.049 206 A CA 1.072 53.144 52.037 0.059 0.000 0.754 206 A CB -0.560 18.467 19.000 0.046 0.000 0.977 206 A HN 1.189 nan 8.150 nan 0.000 0.509 207 S N -0.477 115.257 115.700 0.056 0.000 2.691 207 S HA -0.163 4.307 4.470 0.000 0.000 0.262 207 S C 0.030 174.661 174.600 0.051 0.000 1.284 207 S CA 1.147 59.378 58.200 0.052 0.000 1.372 207 S CB -1.974 61.253 63.200 0.046 0.000 1.693 207 S HN 0.989 nan 8.310 nan 0.000 0.647 208 E N 2.491 122.727 120.200 0.061 0.000 2.383 208 E HA 0.407 4.757 4.350 0.000 0.000 0.264 208 E C 0.178 176.801 176.600 0.038 0.000 1.050 208 E CA -0.104 56.333 56.400 0.062 0.000 0.896 208 E CB 0.430 30.191 29.700 0.102 0.000 0.982 208 E HN 0.422 nan 8.360 nan 0.000 0.424 209 K N 1.261 121.674 120.400 0.022 0.000 2.138 209 K HA 0.398 4.718 4.320 0.000 0.000 0.263 209 K C 0.033 176.608 176.600 -0.042 0.000 0.965 209 K CA -0.749 55.532 56.287 -0.009 0.000 0.868 209 K CB 1.698 34.196 32.500 -0.004 0.000 1.083 209 K HN 0.383 nan 8.250 nan 0.000 0.443 210 V N -0.729 119.132 119.914 -0.088 0.000 2.919 210 V HA 0.583 4.703 4.120 0.000 0.000 0.316 210 V C -0.085 175.918 176.094 -0.151 0.000 1.077 210 V CA -1.228 60.996 62.300 -0.127 0.000 0.977 210 V CB 1.692 33.415 31.823 -0.167 0.000 1.039 210 V HN 0.664 nan 8.190 nan 0.000 0.441 211 M N 3.535 123.048 119.600 -0.144 0.000 2.188 211 M HA 0.597 5.077 4.480 0.000 0.000 0.357 211 M C -0.799 175.388 176.300 -0.189 0.000 1.204 211 M CA -0.055 55.161 55.300 -0.140 0.000 1.095 211 M CB 1.385 33.926 32.600 -0.098 0.000 1.604 211 M HN 0.569 nan 8.290 nan 0.000 0.464 212 I N 2.211 122.661 120.570 -0.199 0.000 2.545 212 I HA 0.359 4.529 4.170 0.000 0.000 0.292 212 I C -0.589 175.442 176.117 -0.143 0.000 1.040 212 I CA -0.662 60.498 61.300 -0.234 0.000 1.068 212 I CB 2.185 39.949 38.000 -0.394 0.000 1.251 212 I HN 0.672 nan 8.210 nan 0.000 0.424 213 E N 5.336 125.456 120.200 -0.134 0.000 2.187 213 E HA 0.369 4.719 4.350 0.000 0.000 0.268 213 E C -1.014 175.535 176.600 -0.086 0.000 0.896 213 E CA -0.932 55.416 56.400 -0.086 0.000 0.766 213 E CB 2.891 32.546 29.700 -0.075 0.000 1.142 213 E HN 0.331 nan 8.360 nan 0.000 0.408 214 K N 1.987 122.360 120.400 -0.044 0.000 2.185 214 K HA 0.313 4.633 4.320 0.000 0.000 0.269 214 K C -1.029 175.562 176.600 -0.016 0.000 0.987 214 K CA -0.289 55.980 56.287 -0.029 0.000 0.865 214 K CB 1.267 33.777 32.500 0.016 0.000 1.090 214 K HN 0.351 nan 8.250 nan 0.000 0.450 215 T N 3.018 117.560 114.554 -0.019 0.000 2.771 215 T HA 0.270 4.620 4.350 0.000 0.000 0.281 215 T C -0.161 174.543 174.700 0.008 0.000 0.982 215 T CA -0.627 61.468 62.100 -0.009 0.000 0.978 215 T CB 1.347 70.204 68.868 -0.018 0.000 0.930 215 T HN 0.762 nan 8.240 nan 0.000 0.447 216 T N 0.308 114.870 114.554 0.014 0.000 2.870 216 T HA 0.500 4.850 4.350 0.000 0.000 0.277 216 T C 0.739 175.449 174.700 0.017 0.000 1.000 216 T CA -1.012 61.102 62.100 0.023 0.000 0.982 216 T CB 1.385 70.271 68.868 0.029 0.000 1.249 216 T HN 0.351 nan 8.240 nan 0.000 0.589 217 K N -0.086 120.327 120.400 0.021 0.000 2.458 217 K HA 0.203 4.523 4.320 0.000 0.000 0.194 217 K C 2.079 178.688 176.600 0.014 0.000 1.024 217 K CA 0.139 56.436 56.287 0.017 0.000 1.108 217 K CB -0.403 32.110 32.500 0.020 0.000 0.846 217 K HN 0.748 nan 8.250 nan 0.000 0.518 218 G N 1.474 110.283 108.800 0.014 0.000 2.514 218 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 218 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 218 G C 0.920 175.826 174.900 0.009 0.000 1.198 218 G CA 1.094 46.202 45.100 0.012 0.000 0.780 218 G HN 0.442 nan 8.290 nan 0.000 0.565 219 G N -1.059 107.745 108.800 0.007 0.000 2.237 219 G HA2 0.025 3.985 3.960 0.000 0.000 0.153 219 G HA3 0.025 3.985 3.960 0.000 0.000 0.153 219 G C -0.135 174.767 174.900 0.003 0.000 1.039 219 G CA 0.395 45.498 45.100 0.005 0.000 0.719 219 G HN 1.150 nan 8.290 nan 0.000 0.491 220 Q N -0.978 118.824 119.800 0.003 0.000 2.456 220 Q HA 0.835 5.175 4.340 0.000 0.000 0.284 220 Q C 0.154 176.154 176.000 0.000 0.000 1.061 220 Q CA -0.666 55.139 55.803 0.003 0.000 0.799 220 Q CB 1.510 30.251 28.738 0.006 0.000 1.445 220 Q HN 1.356 nan 8.270 nan 0.000 0.411 221 A N 1.658 124.477 122.820 -0.001 0.000 2.520 221 A HA 0.400 4.720 4.320 0.000 0.000 0.235 221 A C -2.096 175.485 177.584 -0.004 0.000 1.065 221 A CA -0.626 51.408 52.037 -0.004 0.000 0.764 221 A CB -0.796 18.201 19.000 -0.004 0.000 1.002 221 A HN 0.570 nan 8.150 nan 0.000 0.502 222 P HA 0.310 nan 4.420 nan 0.000 0.272 222 P C -0.677 176.618 177.300 -0.007 0.000 1.223 222 P CA -0.371 62.723 63.100 -0.011 0.000 0.784 222 P CB 0.532 32.217 31.700 -0.024 0.000 0.923 223 V N 3.122 123.036 119.914 -0.000 0.000 2.614 223 V HA 0.097 4.217 4.120 0.000 0.000 0.291 223 V C 0.559 176.654 176.094 0.001 0.000 1.049 223 V CA -0.129 62.176 62.300 0.008 0.000 1.038 223 V CB 0.180 32.018 31.823 0.024 0.000 0.980 223 V HN 0.445 nan 8.190 nan 0.000 0.481 224 Q N 3.607 123.408 119.800 0.002 0.000 2.314 224 Q HA 0.539 4.879 4.340 0.000 0.000 0.259 224 Q C 0.085 176.091 176.000 0.011 0.000 0.951 224 Q CA -0.231 55.567 55.803 -0.008 0.000 0.909 224 Q CB 2.137 30.867 28.738 -0.013 0.000 1.236 224 Q HN 1.039 nan 8.270 nan 0.000 0.444 225 T N -0.897 113.660 114.554 0.005 0.000 2.742 225 T HA 0.656 5.007 4.350 0.000 0.000 0.282 225 T C -0.535 174.149 174.700 -0.027 0.000 1.025 225 T CA -0.901 61.224 62.100 0.042 0.000 1.020 225 T CB 1.947 70.915 68.868 0.166 0.000 1.317 225 T HN 0.402 nan 8.240 nan 0.000 0.538 226 E N -0.275 119.925 120.200 0.001 0.000 2.260 226 E HA 0.586 4.936 4.350 0.000 0.000 0.266 226 E C -1.060 175.491 176.600 -0.082 0.000 0.887 226 E CA -0.984 55.376 56.400 -0.067 0.000 0.777 226 E CB 2.124 31.817 29.700 -0.013 0.000 1.205 226 E HN 0.916 nan 8.360 nan 0.000 0.414 227 A N 2.284 124.940 122.820 -0.273 0.000 2.316 227 A HA 0.553 4.873 4.320 0.000 0.000 0.284 227 A C -0.104 177.449 177.584 -0.052 0.000 1.115 227 A CA -0.380 51.522 52.037 -0.225 0.000 0.812 227 A CB 1.185 19.890 19.000 -0.492 0.000 1.064 227 A HN 0.460 nan 8.150 nan 0.000 0.489 228 S N 0.972 116.698 115.700 0.044 0.000 2.508 228 S HA 0.446 4.916 4.470 0.000 0.000 0.284 228 S C 0.135 174.762 174.600 0.045 0.000 1.192 228 S CA -0.323 57.905 58.200 0.046 0.000 1.070 228 S CB 0.428 63.672 63.200 0.074 0.000 1.004 228 S HN 0.531 nan 8.310 nan 0.000 0.493 229 I N 3.006 123.599 120.570 0.038 0.000 2.618 229 I HA -0.005 4.165 4.170 0.000 0.000 0.284 229 I C 0.648 176.803 176.117 0.063 0.000 1.146 229 I CA 0.688 62.018 61.300 0.050 0.000 1.425 229 I CB 0.255 38.292 38.000 0.062 0.000 1.383 229 I HN 0.728 nan 8.210 nan 0.000 0.562 230 D N 2.747 123.188 120.400 0.067 0.000 3.006 230 D HA -0.219 4.421 4.640 0.000 0.000 0.205 230 D C 0.045 176.386 176.300 0.068 0.000 1.075 230 D CA 1.185 55.224 54.000 0.065 0.000 1.000 230 D CB -0.561 40.274 40.800 0.058 0.000 1.097 230 D HN 0.675 nan 8.370 nan 0.000 0.426 231 Q N 0.383 120.230 119.800 0.079 0.000 2.330 231 Q HA 0.469 4.809 4.340 0.000 0.000 0.269 231 Q C -0.756 175.309 176.000 0.109 0.000 1.022 231 Q CA -1.011 54.848 55.803 0.093 0.000 0.796 231 Q CB 1.260 30.060 28.738 0.102 0.000 1.271 231 Q HN 0.209 nan 8.270 nan 0.000 0.450 232 L N 4.819 126.090 121.223 0.080 0.000 2.601 232 L HA 0.042 4.383 4.340 0.000 0.000 0.277 232 L C -1.454 175.445 176.870 0.048 0.000 1.219 232 L CA 0.843 55.692 54.840 0.015 0.000 0.915 232 L CB -0.016 41.988 42.059 -0.091 0.000 1.160 232 L HN 0.631 nan 8.230 nan 0.000 0.494 233 Y N 5.699 125.972 120.300 -0.044 0.000 2.342 233 Y HA 0.396 4.946 4.550 0.000 0.000 0.338 233 Y C -0.266 175.687 175.900 0.088 0.000 0.965 233 Y CA -0.512 57.627 58.100 0.064 0.000 1.159 233 Y CB 0.321 38.832 38.460 0.085 0.000 1.157 233 Y HN 0.621 nan 8.280 nan 0.000 0.486 234 H N 7.706 126.595 119.070 -0.303 0.000 2.502 234 H HA 0.373 4.929 4.556 0.000 0.000 0.327 234 H C -0.923 174.249 175.328 -0.259 0.000 1.099 234 H CA -0.082 55.843 56.048 -0.205 0.000 1.323 234 H CB 1.068 30.734 29.762 -0.159 0.000 1.450 234 H HN 0.685 nan 8.280 nan 0.000 0.502 235 F N -0.845 119.053 119.950 -0.087 0.000 2.711 235 F HA 0.535 5.062 4.527 0.000 0.000 0.313 235 F C -0.949 174.947 175.800 0.161 0.000 1.141 235 F CA -1.173 56.816 58.000 -0.017 0.000 0.941 235 F CB 1.356 40.372 39.000 0.027 0.000 1.349 235 F HN 0.387 nan 8.300 nan 0.000 0.464 236 T N 0.053 114.744 114.554 0.230 0.000 2.900 236 T HA 0.843 5.193 4.350 0.000 0.000 0.295 236 T C -1.256 173.641 174.700 0.329 0.000 1.044 236 T CA -0.786 61.452 62.100 0.230 0.000 0.995 236 T CB 1.889 70.833 68.868 0.127 0.000 1.072 236 T HN 0.848 nan 8.240 nan 0.000 0.473 237 L N 1.371 122.835 121.223 0.402 0.000 2.401 237 L HA 0.632 4.972 4.340 0.000 0.000 0.266 237 L C -0.007 177.050 176.870 0.313 0.000 0.991 237 L CA -1.151 53.866 54.840 0.296 0.000 0.818 237 L CB 2.380 44.547 42.059 0.179 0.000 1.321 237 L HN 0.608 nan 8.230 nan 0.000 0.413 238 K N 0.040 120.563 120.400 0.205 0.000 2.210 238 K HA 0.295 4.615 4.320 0.000 0.000 0.236 238 K C -0.906 175.772 176.600 0.130 0.000 1.016 238 K CA -1.070 55.336 56.287 0.198 0.000 0.913 238 K CB 0.953 33.531 32.500 0.129 0.000 1.141 238 K HN 0.493 nan 8.250 nan 0.000 0.462 239 D N -0.047 120.416 120.400 0.105 0.000 2.648 239 D HA -0.020 4.620 4.640 0.000 0.000 0.229 239 D C 0.911 177.238 176.300 0.046 0.000 1.119 239 D CA 2.245 56.275 54.000 0.051 0.000 0.850 239 D CB 0.117 40.952 40.800 0.058 0.000 1.169 239 D HN 0.677 nan 8.370 nan 0.000 0.489 240 G N 2.694 111.512 108.800 0.029 0.000 2.162 240 G HA2 -0.289 3.672 3.960 0.000 0.000 0.260 240 G HA3 -0.289 3.672 3.960 0.000 0.000 0.260 240 G C 0.235 175.149 174.900 0.024 0.000 0.976 240 G CA 0.511 45.626 45.100 0.024 0.000 0.655 240 G HN 0.599 nan 8.290 nan 0.000 0.533 241 E N 0.033 120.252 120.200 0.032 0.000 2.232 241 E HA 0.694 5.045 4.350 0.000 0.000 0.265 241 E C 0.132 176.736 176.600 0.006 0.000 1.001 241 E CA -0.023 56.394 56.400 0.029 0.000 0.870 241 E CB 1.630 31.364 29.700 0.058 0.000 1.175 241 E HN 0.593 nan 8.360 nan 0.000 0.407 242 S N 0.184 115.877 115.700 -0.011 0.000 2.550 242 S HA 0.594 5.064 4.470 0.000 0.000 0.270 242 S C -0.668 173.880 174.600 -0.086 0.000 1.145 242 S CA -1.029 57.140 58.200 -0.051 0.000 0.852 242 S CB 0.662 63.831 63.200 -0.051 0.000 1.119 242 S HN 0.565 nan 8.310 nan 0.000 0.465 243 I N -1.038 119.427 120.570 -0.175 0.000 2.607 243 I HA 0.760 4.930 4.170 0.000 0.000 0.305 243 I C -0.648 175.332 176.117 -0.228 0.000 0.995 243 I CA -0.716 60.430 61.300 -0.256 0.000 1.148 243 I CB 1.694 39.386 38.000 -0.514 0.000 1.323 243 I HN 0.686 nan 8.210 nan 0.000 0.461 244 K N 4.691 124.965 120.400 -0.209 0.000 2.507 244 K HA 0.469 4.789 4.320 0.000 0.000 0.252 244 K C -1.625 174.844 176.600 -0.218 0.000 0.943 244 K CA -0.675 55.498 56.287 -0.190 0.000 0.808 244 K CB 2.371 34.792 32.500 -0.132 0.000 1.142 244 K HN 0.657 nan 8.250 nan 0.000 0.426 245 V N 4.127 123.894 119.914 -0.246 0.000 2.405 245 V HA 0.035 4.156 4.120 0.000 0.000 0.264 245 V C 1.502 177.481 176.094 -0.191 0.000 1.048 245 V CA 0.020 62.170 62.300 -0.250 0.000 0.966 245 V CB 0.661 32.310 31.823 -0.290 0.000 1.015 245 V HN 0.964 nan 8.190 nan 0.000 0.477 246 T N 0.136 114.594 114.554 -0.161 0.000 3.057 246 T HA -0.000 4.350 4.350 0.000 0.000 0.254 246 T C 0.845 175.478 174.700 -0.112 0.000 1.094 246 T CA 0.551 62.577 62.100 -0.122 0.000 1.088 246 T CB -0.150 68.658 68.868 -0.100 0.000 0.934 246 T HN 0.658 nan 8.240 nan 0.000 0.497 247 N N 0.836 119.459 118.700 -0.128 0.000 2.571 247 N HA 0.195 4.936 4.740 0.000 0.000 0.298 247 N C -0.574 174.845 175.510 -0.152 0.000 1.671 247 N CA -0.654 52.325 53.050 -0.118 0.000 0.900 247 N CB -0.302 38.128 38.487 -0.094 0.000 1.365 247 N HN 0.285 nan 8.380 nan 0.000 0.493 248 L N 1.697 122.819 121.223 -0.169 0.000 2.534 248 L HA 0.387 4.727 4.340 0.000 0.000 0.271 248 L C -2.422 174.327 176.870 -0.201 0.000 1.178 248 L CA -1.070 53.651 54.840 -0.197 0.000 0.907 248 L CB 0.105 42.043 42.059 -0.202 0.000 1.164 248 L HN 0.097 nan 8.230 nan 0.000 0.482 249 P HA 0.086 nan 4.420 nan 0.000 0.272 249 P C -0.852 176.336 177.300 -0.185 0.000 1.223 249 P CA -0.378 62.504 63.100 -0.364 0.000 0.784 249 P CB 0.529 31.625 31.700 -1.006 0.000 0.923 250 V N 1.687 121.550 119.914 -0.086 0.000 2.715 250 V HA 0.348 4.468 4.120 0.000 0.000 0.299 250 V C 1.585 177.706 176.094 0.045 0.000 1.054 250 V CA 1.424 63.719 62.300 -0.009 0.000 1.077 250 V CB -0.301 31.524 31.823 0.004 0.000 0.972 250 V HN 1.016 nan 8.190 nan 0.000 0.484 251 G N 3.314 112.156 108.800 0.071 0.000 2.132 251 G HA2 -0.180 3.780 3.960 0.000 0.000 0.234 251 G HA3 -0.180 3.780 3.960 0.000 0.000 0.234 251 G C -0.120 174.871 174.900 0.152 0.000 0.989 251 G CA -0.034 45.135 45.100 0.115 0.000 0.676 251 G HN 0.747 nan 8.290 nan 0.000 0.522 252 V N 1.473 121.463 119.914 0.126 0.000 2.407 252 V HA 0.412 4.532 4.120 0.000 0.000 0.278 252 V C 0.109 176.305 176.094 0.170 0.000 1.037 252 V CA -0.851 61.534 62.300 0.142 0.000 0.900 252 V CB 1.536 33.402 31.823 0.072 0.000 0.983 252 V HN 0.262 nan 8.190 nan 0.000 0.459 253 D N 4.194 124.667 120.400 0.121 0.000 2.345 253 D HA 0.429 5.070 4.640 0.000 0.000 0.247 253 D C -0.520 175.862 176.300 0.136 0.000 1.108 253 D CA 0.519 54.550 54.000 0.052 0.000 0.894 253 D CB 0.850 41.661 40.800 0.019 0.000 1.203 253 D HN 0.597 nan 8.370 nan 0.000 0.430 254 Y N -1.567 118.755 120.300 0.037 0.000 2.597 254 Y HA 0.688 5.238 4.550 0.000 0.000 0.340 254 Y C -1.601 174.336 175.900 0.062 0.000 1.097 254 Y CA -1.246 56.880 58.100 0.044 0.000 1.037 254 Y CB 0.879 39.358 38.460 0.032 0.000 1.305 254 Y HN 0.094 nan 8.280 nan 0.000 0.463 255 V N 2.401 122.460 119.914 0.241 0.000 2.709 255 V HA 0.699 4.819 4.120 0.000 0.000 0.308 255 V C -0.940 175.345 176.094 0.317 0.000 1.062 255 V CA -0.892 61.526 62.300 0.196 0.000 0.901 255 V CB 1.803 33.696 31.823 0.115 0.000 1.003 255 V HN 0.767 nan 8.190 nan 0.000 0.425 256 V N 2.656 122.788 119.914 0.362 0.000 2.604 256 V HA 0.737 4.857 4.120 0.000 0.000 0.305 256 V C -0.149 176.193 176.094 0.413 0.000 1.043 256 V CA -0.300 62.246 62.300 0.410 0.000 0.888 256 V CB 2.188 34.318 31.823 0.512 0.000 0.995 256 V HN 0.963 nan 8.190 nan 0.000 0.429 257 T N 3.469 118.177 114.554 0.256 0.000 2.991 257 T HA 0.349 4.699 4.350 0.000 0.000 0.303 257 T C -0.674 173.964 174.700 -0.104 0.000 1.015 257 T CA -0.459 61.726 62.100 0.142 0.000 1.007 257 T CB 1.787 70.701 68.868 0.077 0.000 1.034 257 T HN 0.824 nan 8.240 nan 0.000 0.446 258 E N 2.008 122.062 120.200 -0.243 0.000 2.283 258 E HA 0.272 4.622 4.350 0.000 0.000 0.271 258 E C -0.588 175.816 176.600 -0.327 0.000 1.031 258 E CA -0.737 55.290 56.400 -0.622 0.000 0.868 258 E CB 0.729 30.079 29.700 -0.583 0.000 1.094 258 E HN 0.446 nan 8.360 nan 0.000 0.401 259 D N 1.867 122.023 120.400 -0.406 0.000 2.419 259 D HA -0.037 4.603 4.640 0.000 0.000 0.236 259 D C -0.601 175.399 176.300 -0.500 0.000 1.165 259 D CA 0.353 54.074 54.000 -0.464 0.000 0.882 259 D CB 0.477 40.872 40.800 -0.676 0.000 1.201 259 D HN 0.321 nan 8.370 nan 0.000 0.443 260 D N 0.555 120.711 120.400 -0.406 0.000 2.358 260 D HA -0.015 4.625 4.640 0.000 0.000 0.258 260 D C -0.450 175.624 176.300 -0.376 0.000 1.223 260 D CA 0.088 53.940 54.000 -0.248 0.000 0.886 260 D CB 0.091 40.807 40.800 -0.140 0.000 1.120 260 D HN 0.269 nan 8.370 nan 0.000 0.482 261 Y N 2.458 122.786 120.300 0.046 0.000 2.636 261 Y HA 0.227 4.777 4.550 0.000 0.000 0.260 261 Y C 1.824 177.822 175.900 0.163 0.000 1.177 261 Y CA -0.343 57.818 58.100 0.102 0.000 1.209 261 Y CB 0.434 38.971 38.460 0.127 0.000 1.166 261 Y HN 0.338 nan 8.280 nan 0.000 0.531 262 K N 0.262 120.777 120.400 0.192 0.000 2.097 262 K HA -0.152 4.169 4.320 0.000 0.000 0.206 262 K C 2.108 178.776 176.600 0.112 0.000 1.049 262 K CA 1.666 58.039 56.287 0.143 0.000 0.933 262 K CB -0.041 32.508 32.500 0.082 0.000 0.717 262 K HN 0.313 nan 8.250 nan 0.000 0.442 263 S N 0.506 116.262 115.700 0.093 0.000 2.547 263 S HA -0.073 4.397 4.470 0.000 0.000 0.235 263 S C 1.188 175.845 174.600 0.095 0.000 0.980 263 S CA 0.771 59.013 58.200 0.070 0.000 0.941 263 S CB -0.029 63.195 63.200 0.040 0.000 0.763 263 S HN 0.258 nan 8.310 nan 0.000 0.532 264 E N 0.815 121.113 120.200 0.164 0.000 2.501 264 E HA 0.197 4.547 4.350 0.000 0.000 0.200 264 E C -0.417 176.212 176.600 0.049 0.000 1.016 264 E CA -0.282 56.220 56.400 0.168 0.000 0.921 264 E CB 0.079 29.979 29.700 0.334 0.000 1.034 264 E HN 0.462 nan 8.360 nan 0.000 0.468 265 K N -0.359 120.060 120.400 0.032 0.000 3.281 265 K HA -0.206 4.114 4.320 0.000 0.000 0.295 265 K C -0.818 175.667 176.600 -0.192 0.000 1.233 265 K CA 0.531 56.770 56.287 -0.080 0.000 0.866 265 K CB -1.771 30.648 32.500 -0.136 0.000 1.265 265 K HN 0.172 nan 8.250 nan 0.000 0.482 266 Y N 1.242 121.579 120.300 0.060 0.000 2.299 266 Y HA 0.188 4.738 4.550 0.000 0.000 0.326 266 Y C 1.303 177.246 175.900 0.070 0.000 1.164 266 Y CA 0.089 58.233 58.100 0.074 0.000 1.234 266 Y CB 1.252 39.810 38.460 0.163 0.000 1.219 266 Y HN 0.093 nan 8.280 nan 0.000 0.497 267 T N -0.589 114.082 114.554 0.194 0.000 2.824 267 T HA 0.610 4.960 4.350 0.000 0.000 0.280 267 T C -0.359 174.433 174.700 0.154 0.000 0.995 267 T CA -0.804 61.380 62.100 0.140 0.000 1.009 267 T CB 1.086 69.996 68.868 0.071 0.000 0.955 267 T HN 0.532 nan 8.240 nan 0.000 0.452 268 T N 3.853 118.488 114.554 0.135 0.000 2.823 268 T HA 0.559 4.909 4.350 0.000 0.000 0.279 268 T C -0.588 174.151 174.700 0.065 0.000 0.998 268 T CA -0.728 61.444 62.100 0.120 0.000 0.994 268 T CB 0.835 69.809 68.868 0.177 0.000 0.960 268 T HN 0.743 nan 8.240 nan 0.000 0.448 269 N N 0.828 119.543 118.700 0.025 0.000 2.295 269 N HA 0.594 5.334 4.740 0.000 0.000 0.293 269 N C -1.352 174.083 175.510 -0.126 0.000 1.040 269 N CA -0.564 52.465 53.050 -0.034 0.000 0.840 269 N CB 1.853 40.326 38.487 -0.023 0.000 1.468 269 N HN 0.298 nan 8.380 nan 0.000 0.478 270 V N 1.130 120.915 119.914 -0.216 0.000 2.435 270 V HA 0.398 4.518 4.120 0.000 0.000 0.290 270 V C -0.153 175.794 176.094 -0.246 0.000 1.030 270 V CA -0.684 61.361 62.300 -0.426 0.000 0.881 270 V CB 1.468 32.916 31.823 -0.624 0.000 0.983 270 V HN 0.651 nan 8.190 nan 0.000 0.445 271 E N 3.812 123.882 120.200 -0.217 0.000 2.114 271 E HA 0.495 4.845 4.350 0.000 0.000 0.266 271 E C -1.553 174.991 176.600 -0.092 0.000 0.896 271 E CA -0.498 55.833 56.400 -0.115 0.000 0.750 271 E CB 1.809 31.467 29.700 -0.070 0.000 1.121 271 E HN 0.516 nan 8.360 nan 0.000 0.413 272 V N 4.133 124.008 119.914 -0.065 0.000 2.348 272 V HA 0.211 4.331 4.120 0.000 0.000 0.270 272 V C 0.050 176.140 176.094 -0.006 0.000 1.037 272 V CA -0.395 61.891 62.300 -0.022 0.000 0.872 272 V CB 1.080 32.895 31.823 -0.015 0.000 1.002 272 V HN 0.608 nan 8.190 nan 0.000 0.464 273 S N 7.917 123.621 115.700 0.007 0.000 2.399 273 S HA 0.465 4.935 4.470 0.000 0.000 0.215 273 S C -2.204 172.404 174.600 0.014 0.000 1.456 273 S CA -1.332 56.871 58.200 0.005 0.000 1.199 273 S CB 0.906 64.105 63.200 -0.002 0.000 1.063 273 S HN 0.570 nan 8.310 nan 0.000 0.476 274 P HA 0.078 nan 4.420 nan 0.000 0.272 274 P C 0.724 178.031 177.300 0.011 0.000 1.223 274 P CA -0.155 62.958 63.100 0.021 0.000 0.784 274 P CB 0.718 32.431 31.700 0.023 0.000 0.923 275 Q N 0.521 120.327 119.800 0.010 0.000 2.014 275 Q HA -0.210 4.130 4.340 0.000 0.000 0.207 275 Q C 0.154 176.156 176.000 0.003 0.000 0.993 275 Q CA 1.622 57.427 55.803 0.004 0.000 0.850 275 Q CB -0.289 28.450 28.738 0.002 0.000 0.916 275 Q HN 0.492 nan 8.270 nan 0.000 0.417 276 D N -0.164 120.239 120.400 0.005 0.000 2.352 276 D HA 0.191 4.831 4.640 0.000 0.000 0.245 276 D C -0.882 175.421 176.300 0.004 0.000 1.224 276 D CA 0.090 54.092 54.000 0.004 0.000 0.879 276 D CB 0.686 41.490 40.800 0.005 0.000 1.057 276 D HN 0.312 nan 8.370 nan 0.000 0.491 277 G N 2.982 111.783 108.800 0.003 0.000 2.209 277 G HA2 0.341 4.301 3.960 0.000 0.000 0.271 277 G HA3 0.341 4.301 3.960 0.000 0.000 0.271 277 G C 0.144 175.044 174.900 0.001 0.000 1.111 277 G CA -0.107 44.994 45.100 0.002 0.000 1.092 277 G HN 0.524 nan 8.290 nan 0.000 0.416 278 A N 3.960 126.781 122.820 0.001 0.000 3.248 278 A HA 0.511 4.831 4.320 0.000 0.000 0.315 278 A C 0.196 177.779 177.584 -0.003 0.000 0.974 278 A CA -0.442 51.594 52.037 -0.001 0.000 0.939 278 A CB 0.675 19.676 19.000 0.001 0.000 1.061 278 A HN 0.633 nan 8.150 nan 0.000 0.481 279 V N 1.679 121.591 119.914 -0.005 0.000 2.529 279 V HA 0.090 4.210 4.120 0.000 0.000 0.292 279 V C 0.581 176.668 176.094 -0.013 0.000 1.028 279 V CA 0.584 62.879 62.300 -0.008 0.000 1.074 279 V CB 0.768 32.586 31.823 -0.009 0.000 0.958 279 V HN 0.675 nan 8.190 nan 0.000 0.481 280 K N 4.710 125.099 120.400 -0.018 0.000 2.207 280 K HA 0.425 4.746 4.320 0.000 0.000 0.255 280 K C -0.668 175.910 176.600 -0.037 0.000 0.941 280 K CA -0.747 55.525 56.287 -0.024 0.000 0.825 280 K CB 1.099 33.585 32.500 -0.023 0.000 1.119 280 K HN 0.663 nan 8.250 nan 0.000 0.430 281 N N 3.679 122.357 118.700 -0.036 0.000 2.342 281 N HA 0.396 5.136 4.740 0.000 0.000 0.293 281 N C -1.332 174.151 175.510 -0.045 0.000 1.026 281 N CA -0.423 52.600 53.050 -0.045 0.000 0.857 281 N CB 1.688 40.155 38.487 -0.034 0.000 1.256 281 N HN 0.586 nan 8.380 nan 0.000 0.484 282 I N 1.296 121.828 120.570 -0.063 0.000 2.447 282 I HA 0.416 4.587 4.170 0.000 0.000 0.287 282 I C -0.459 175.631 176.117 -0.045 0.000 1.023 282 I CA -0.785 60.485 61.300 -0.051 0.000 1.083 282 I CB 1.284 39.250 38.000 -0.055 0.000 1.245 282 I HN 0.510 nan 8.210 nan 0.000 0.434 283 A N 5.942 128.749 122.820 -0.021 0.000 2.410 283 A HA 0.720 5.040 4.320 0.000 0.000 0.292 283 A C 0.458 178.046 177.584 0.006 0.000 1.232 283 A CA 0.805 52.838 52.037 -0.006 0.000 0.893 283 A CB -0.619 18.381 19.000 0.001 0.000 1.131 283 A HN 1.206 nan 8.150 nan 0.000 0.530 284 G N 1.164 109.975 108.800 0.017 0.000 2.288 284 G HA2 -0.081 3.880 3.960 0.000 0.000 0.227 284 G HA3 -0.081 3.880 3.960 0.000 0.000 0.227 284 G C 0.363 175.312 174.900 0.083 0.000 1.339 284 G CA 0.107 45.234 45.100 0.046 0.000 1.057 284 G HN 0.611 nan 8.290 nan 0.000 0.470 285 N N -0.534 118.235 118.700 0.115 0.000 2.273 285 N HA 0.263 5.003 4.740 0.000 0.000 0.192 285 N C 0.145 175.851 175.510 0.326 0.000 1.132 285 N CA 0.989 54.157 53.050 0.197 0.000 0.887 285 N CB 0.671 39.220 38.487 0.104 0.000 1.048 285 N HN 0.540 nan 8.380 nan 0.000 0.490 286 S N -0.371 115.467 115.700 0.230 0.000 2.595 286 S HA 0.375 4.845 4.470 0.000 0.000 0.281 286 S C -0.439 174.256 174.600 0.157 0.000 1.117 286 S CA -0.538 57.817 58.200 0.258 0.000 0.873 286 S CB 1.532 64.823 63.200 0.153 0.000 1.108 286 S HN 0.272 nan 8.310 nan 0.000 0.477 287 T N 0.759 115.429 114.554 0.194 0.000 2.849 287 T HA 0.496 4.846 4.350 0.000 0.000 0.284 287 T C 0.258 174.988 174.700 0.050 0.000 1.004 287 T CA -0.552 61.601 62.100 0.087 0.000 1.021 287 T CB 0.379 69.323 68.868 0.125 0.000 1.013 287 T HN 0.656 nan 8.240 nan 0.000 0.527 288 E N 0.366 120.567 120.200 0.002 0.000 2.605 288 E HA 0.076 4.426 4.350 0.000 0.000 0.255 288 E C 0.066 176.633 176.600 -0.055 0.000 1.369 288 E CA -0.582 55.808 56.400 -0.018 0.000 1.017 288 E CB 0.352 30.034 29.700 -0.029 0.000 1.086 288 E HN 0.689 nan 8.360 nan 0.000 0.605 289 Q N 1.358 121.117 119.800 -0.068 0.000 2.307 289 Q HA -0.015 4.326 4.340 0.000 0.000 0.261 289 Q C -0.750 175.128 176.000 -0.203 0.000 1.051 289 Q CA 0.036 55.766 55.803 -0.121 0.000 0.911 289 Q CB 0.422 29.119 28.738 -0.069 0.000 1.227 289 Q HN 0.211 nan 8.270 nan 0.000 0.418 290 E N 2.430 122.380 120.200 -0.418 0.000 2.283 290 E HA 0.298 4.648 4.350 0.000 0.000 0.267 290 E C -0.802 175.508 176.600 -0.482 0.000 1.045 290 E CA -0.319 55.782 56.400 -0.498 0.000 0.884 290 E CB 1.786 31.026 29.700 -0.768 0.000 1.106 290 E HN 0.481 nan 8.360 nan 0.000 0.408 291 T N 1.068 115.492 114.554 -0.216 0.000 2.786 291 T HA 0.193 4.543 4.350 0.000 0.000 0.283 291 T C 0.034 174.778 174.700 0.073 0.000 0.992 291 T CA -0.734 61.334 62.100 -0.053 0.000 0.954 291 T CB 0.852 69.715 68.868 -0.008 0.000 0.934 291 T HN 0.456 nan 8.240 nan 0.000 0.440 292 S N 3.232 119.056 115.700 0.206 0.000 2.546 292 S HA 0.326 4.796 4.470 0.000 0.000 0.290 292 S C 0.708 175.369 174.600 0.102 0.000 1.290 292 S CA -0.501 57.830 58.200 0.218 0.000 1.069 292 S CB 0.084 63.382 63.200 0.163 0.000 0.846 292 S HN 0.820 nan 8.310 nan 0.000 0.495 293 T N -0.712 113.889 114.554 0.078 0.000 2.819 293 T HA 0.431 4.781 4.350 0.000 0.000 0.271 293 T C 0.538 175.253 174.700 0.025 0.000 0.986 293 T CA -0.159 61.968 62.100 0.045 0.000 0.989 293 T CB 0.540 69.431 68.868 0.038 0.000 1.396 293 T HN 0.643 nan 8.240 nan 0.000 0.597 294 D N -0.598 119.812 120.400 0.017 0.000 2.349 294 D HA 0.026 4.666 4.640 0.000 0.000 0.224 294 D C 0.045 176.346 176.300 0.002 0.000 1.029 294 D CA 0.116 54.119 54.000 0.006 0.000 0.879 294 D CB 0.018 40.823 40.800 0.008 0.000 0.906 294 D HN 0.189 nan 8.370 nan 0.000 0.528 295 K N 1.485 121.891 120.400 0.009 0.000 2.130 295 K HA 0.218 4.538 4.320 0.000 0.000 0.268 295 K C -0.132 176.470 176.600 0.002 0.000 0.983 295 K CA -0.733 55.558 56.287 0.006 0.000 0.893 295 K CB 1.067 33.573 32.500 0.011 0.000 1.066 295 K HN -0.029 nan 8.250 nan 0.000 0.450 296 D N 1.854 122.249 120.400 -0.008 0.000 2.424 296 D HA 0.017 4.657 4.640 0.000 0.000 0.244 296 D C 0.093 176.390 176.300 -0.004 0.000 1.134 296 D CA 0.080 54.069 54.000 -0.018 0.000 0.881 296 D CB 0.563 41.348 40.800 -0.025 0.000 1.191 296 D HN 0.213 nan 8.370 nan 0.000 0.445 297 M N 1.555 121.152 119.600 -0.005 0.000 2.268 297 M HA 0.264 4.744 4.480 0.000 0.000 0.344 297 M C -0.907 175.394 176.300 0.001 0.000 1.106 297 M CA -0.147 55.166 55.300 0.022 0.000 1.010 297 M CB 1.658 34.306 32.600 0.080 0.000 1.649 297 M HN 0.040 nan 8.290 nan 0.000 0.443 298 T N 6.665 121.226 114.554 0.013 0.000 2.786 298 T HA 0.656 5.006 4.350 0.000 0.000 0.283 298 T C -0.542 174.177 174.700 0.032 0.000 0.992 298 T CA -0.342 61.763 62.100 0.010 0.000 0.954 298 T CB 0.352 69.219 68.868 -0.001 0.000 0.934 298 T HN 0.597 nan 8.240 nan 0.000 0.440 299 I N 3.045 123.649 120.570 0.057 0.000 2.389 299 I HA 0.361 4.531 4.170 0.000 0.000 0.288 299 I C -0.023 176.158 176.117 0.106 0.000 0.999 299 I CA -0.669 60.678 61.300 0.079 0.000 1.129 299 I CB 1.884 39.986 38.000 0.170 0.000 1.288 299 I HN 0.486 nan 8.210 nan 0.000 0.444 300 T N 6.098 120.662 114.554 0.018 0.000 2.791 300 T HA 0.468 4.818 4.350 0.000 0.000 0.288 300 T C -0.491 174.192 174.700 -0.028 0.000 0.999 300 T CA -0.354 61.780 62.100 0.058 0.000 0.952 300 T CB 0.453 69.334 68.868 0.022 0.000 0.938 300 T HN 0.083 nan 8.240 nan 0.000 0.444 301 F N 2.515 122.502 119.950 0.062 0.000 2.390 301 F HA 0.331 4.859 4.527 0.000 0.000 0.361 301 F C 1.216 177.009 175.800 -0.011 0.000 1.124 301 F CA -0.584 57.465 58.000 0.081 0.000 1.149 301 F CB 0.757 39.907 39.000 0.249 0.000 1.160 301 F HN 0.345 nan 8.300 nan 0.000 0.501 302 T N 4.516 119.110 114.554 0.065 0.000 2.749 302 T HA 0.276 4.626 4.350 0.000 0.000 0.287 302 T C -0.149 174.544 174.700 -0.011 0.000 0.970 302 T CA -0.830 61.273 62.100 0.004 0.000 0.980 302 T CB 0.245 69.111 68.868 -0.002 0.000 0.924 302 T HN 0.360 nan 8.240 nan 0.000 0.456 303 N N 3.548 122.186 118.700 -0.103 0.000 2.444 303 N HA 0.269 5.009 4.740 0.000 0.000 0.262 303 N C -0.522 175.088 175.510 0.166 0.000 0.974 303 N CA -0.541 52.478 53.050 -0.051 0.000 0.933 303 N CB 2.152 40.331 38.487 -0.514 0.000 1.137 303 N HN 0.497 nan 8.380 nan 0.000 0.498 304 K N 1.941 122.483 120.400 0.237 0.000 2.358 304 K HA 0.298 4.618 4.320 0.000 0.000 0.260 304 K C -1.082 175.539 176.600 0.035 0.000 0.956 304 K CA -0.612 55.756 56.287 0.135 0.000 0.834 304 K CB 1.377 33.906 32.500 0.049 0.000 1.102 304 K HN 0.359 nan 8.250 nan 0.000 0.431 305 K N 3.667 123.976 120.400 -0.152 0.000 2.426 305 K HA 0.373 4.693 4.320 0.000 0.000 0.254 305 K C -1.580 174.775 176.600 -0.409 0.000 0.936 305 K CA -0.773 55.231 56.287 -0.473 0.000 0.801 305 K CB 1.782 33.698 32.500 -0.973 0.000 1.139 305 K HN 0.328 nan 8.250 nan 0.000 0.424 306 V N 4.973 124.655 119.914 -0.388 0.000 2.628 306 V HA 0.536 4.656 4.120 0.000 0.000 0.306 306 V C -0.589 175.284 176.094 -0.367 0.000 1.045 306 V CA -0.737 61.390 62.300 -0.288 0.000 0.905 306 V CB 1.205 32.956 31.823 -0.120 0.000 0.997 306 V HN 0.620 nan 8.190 nan 0.000 0.436 307 F N 0.000 119.928 119.950 -0.036 0.000 2.286 307 F HA 0.000 4.527 4.527 0.000 0.000 0.279 307 F CA 0.000 57.982 58.000 -0.029 0.000 1.383 307 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 307 F HN 0.000 nan 8.300 nan 0.000 0.574