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 1n9g_1_D DATA FIRST_RESID 23 DATA SEQUENCE MITAQAVLYT QHGEPKDVLF TQSFEIDDDN LAPNEVIVKT LGSPVNPSDI DATA SEQUENCE NQIQGVYPSK PAKTTGFGTT EPAAPCGNEG LFEVIKVGSN VSSLEAGDWV DATA SEQUENCE IPSHVNFGTW RTHALGNDDD FIKLPNPAQS KANGKPNGLT INQGATISVN DATA SEQUENCE PLTAYLMLTH YVKLTPGKDW FIQNGGTSAV GKYASQIGKL LNFNSISVIR DATA SEQUENCE DRPNLDEVVA SLKELGATQV ITEDQNNSRE FGPTIKEWIK QSGGEAKLAL DATA SEQUENCE NCVGGKSSTG IARKLNNNGL MLTYGGMSFQ PVTIPTSLYI FKNFTSAGFW DATA SEQUENCE VTELLKNNKE LKTSTLNQII AWYEEGKLTD AKSIETLYDG TKPLHELYQD DATA SEQUENCE GVANSKDGKQ LITY 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 23 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.250 176.300 -0.083 0.000 1.140 23 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 23 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 24 I N 2.879 123.367 120.570 -0.136 0.000 2.339 24 I HA 0.396 4.622 4.170 0.093 0.000 0.290 24 I C -0.190 175.772 176.117 -0.259 0.000 0.994 24 I CA -0.648 60.515 61.300 -0.228 0.000 1.191 24 I CB 2.027 39.804 38.000 -0.371 0.000 1.343 24 I HN 0.588 nan 8.210 nan 0.000 0.458 25 T N 6.151 120.588 114.554 -0.195 0.000 2.761 25 T HA 0.551 4.957 4.350 0.093 0.000 0.296 25 T C 0.116 174.690 174.700 -0.211 0.000 0.934 25 T CA -0.329 61.668 62.100 -0.170 0.000 1.091 25 T CB 0.788 69.624 68.868 -0.053 0.000 0.896 25 T HN 0.699 nan 8.240 nan 0.000 0.515 26 A N 3.781 126.371 122.820 -0.382 0.000 2.430 26 A HA 0.819 5.195 4.320 0.093 0.000 0.300 26 A C -0.972 176.510 177.584 -0.171 0.000 1.124 26 A CA -0.892 50.948 52.037 -0.328 0.000 0.766 26 A CB 1.392 19.926 19.000 -0.777 0.000 1.328 26 A HN 0.579 nan 8.150 nan 0.000 0.424 27 Q N -0.351 119.529 119.800 0.134 0.000 2.347 27 Q HA 0.685 5.080 4.340 0.093 0.000 0.271 27 Q C -0.978 175.213 176.000 0.319 0.000 1.064 27 Q CA -0.507 55.447 55.803 0.252 0.000 0.800 27 Q CB 2.170 30.997 28.738 0.149 0.000 1.304 27 Q HN 1.067 nan 8.270 nan 0.000 0.438 28 A N 1.556 124.510 122.820 0.223 0.000 2.393 28 A HA 0.683 5.058 4.320 0.093 0.000 0.306 28 A C -0.681 176.760 177.584 -0.238 0.000 1.050 28 A CA -0.628 51.374 52.037 -0.057 0.000 0.724 28 A CB 1.468 20.196 19.000 -0.453 0.000 1.248 28 A HN 0.390 nan 8.150 nan 0.000 0.424 29 V N 3.546 123.329 119.914 -0.218 0.000 2.432 29 V HA 0.402 4.578 4.120 0.093 0.000 0.271 29 V C 0.002 175.830 176.094 -0.444 0.000 1.046 29 V CA 0.277 62.437 62.300 -0.232 0.000 0.945 29 V CB 0.048 31.861 31.823 -0.017 0.000 0.992 29 V HN 0.705 nan 8.190 nan 0.000 0.471 30 L N 5.435 126.223 121.223 -0.725 0.000 2.283 30 L HA 0.748 5.144 4.340 0.093 0.000 0.259 30 L C -1.021 175.525 176.870 -0.540 0.000 1.027 30 L CA -1.045 53.312 54.840 -0.805 0.000 0.828 30 L CB 2.311 43.734 42.059 -1.060 0.000 1.380 30 L HN 0.725 nan 8.230 nan 0.000 0.425 31 Y N -2.803 117.319 120.300 -0.297 0.000 2.534 31 Y HA 0.520 5.126 4.550 0.092 0.000 0.345 31 Y C 0.392 176.316 175.900 0.039 0.000 1.031 31 Y CA -0.713 57.377 58.100 -0.016 0.000 1.022 31 Y CB 1.399 39.820 38.460 -0.065 0.000 1.292 31 Y HN 0.549 nan 8.280 nan 0.000 0.459 32 T N -2.019 112.679 114.554 0.240 0.000 3.037 32 T HA 0.267 4.672 4.350 0.093 0.000 0.251 32 T C 0.003 174.757 174.700 0.091 0.000 1.079 32 T CA 0.220 62.370 62.100 0.083 0.000 1.067 32 T CB 0.108 69.017 68.868 0.068 0.000 0.948 32 T HN 0.620 nan 8.240 nan 0.000 0.496 33 Q N 0.874 120.784 119.800 0.183 0.000 2.345 33 Q HA 0.327 4.723 4.340 0.093 0.000 0.275 33 Q C -1.026 175.036 176.000 0.102 0.000 1.063 33 Q CA -0.636 55.239 55.803 0.120 0.000 0.819 33 Q CB 1.774 30.565 28.738 0.089 0.000 1.356 33 Q HN 0.467 nan 8.270 nan 0.000 0.418 34 H N 0.293 119.425 119.070 0.103 0.000 2.771 34 H HA 0.508 5.120 4.556 0.093 0.000 0.364 34 H C 0.582 175.867 175.328 -0.071 0.000 1.133 34 H CA 1.160 57.158 56.048 -0.082 0.000 1.423 34 H CB 1.004 30.742 29.762 -0.040 0.000 1.425 34 H HN 0.871 nan 8.280 nan 0.000 0.606 35 G N 1.449 110.253 108.800 0.007 0.000 2.336 35 G HA2 0.004 4.020 3.960 0.093 0.000 0.286 35 G HA3 0.004 4.020 3.960 0.093 0.000 0.286 35 G C -1.205 173.681 174.900 -0.023 0.000 1.269 35 G CA -0.788 44.316 45.100 0.007 0.000 0.873 35 G HN 0.382 nan 8.290 nan 0.000 0.494 36 E N 0.789 120.993 120.200 0.006 0.000 2.360 36 E HA 0.242 4.648 4.350 0.093 0.000 0.269 36 E C -1.555 175.063 176.600 0.029 0.000 1.022 36 E CA -1.596 54.814 56.400 0.017 0.000 0.887 36 E CB 1.564 31.283 29.700 0.033 0.000 0.990 36 E HN 0.040 nan 8.360 nan 0.000 0.426 37 P HA -0.237 nan 4.420 nan 0.000 0.217 37 P C 1.160 178.534 177.300 0.124 0.000 1.151 37 P CA 1.930 65.090 63.100 0.100 0.000 0.849 37 P CB 0.158 31.951 31.700 0.156 0.000 0.787 38 K N -1.339 119.120 120.400 0.098 0.000 2.283 38 K HA -0.115 4.261 4.320 0.093 0.000 0.202 38 K C 0.997 177.659 176.600 0.103 0.000 1.048 38 K CA 1.560 57.906 56.287 0.097 0.000 0.948 38 K CB -0.454 32.088 32.500 0.069 0.000 0.742 38 K HN 0.095 nan 8.250 nan 0.000 0.458 39 D N 0.780 121.234 120.400 0.090 0.000 2.394 39 D HA -0.045 4.651 4.640 0.093 0.000 0.226 39 D C 1.900 178.261 176.300 0.101 0.000 0.990 39 D CA 1.234 55.284 54.000 0.084 0.000 0.902 39 D CB 0.597 41.433 40.800 0.060 0.000 1.038 39 D HN 0.247 nan 8.370 nan 0.000 0.499 40 V N -1.427 118.550 119.914 0.105 0.000 3.661 40 V HA 0.306 4.481 4.120 0.093 0.000 0.271 40 V C 0.769 176.989 176.094 0.211 0.000 1.315 40 V CA -0.235 62.144 62.300 0.131 0.000 1.072 40 V CB -0.200 31.671 31.823 0.080 0.000 0.830 40 V HN -0.095 nan 8.190 nan 0.000 0.443 41 L N 2.437 123.777 121.223 0.194 0.000 2.417 41 L HA 0.559 4.955 4.340 0.093 0.000 0.268 41 L C -0.102 176.824 176.870 0.093 0.000 1.158 41 L CA -0.177 54.771 54.840 0.179 0.000 0.819 41 L CB 0.904 43.111 42.059 0.246 0.000 1.112 41 L HN 0.529 nan 8.230 nan 0.000 0.458 42 F N -0.815 118.991 119.950 -0.240 0.000 2.685 42 F HA 0.627 5.210 4.527 0.095 0.000 0.315 42 F C -0.675 174.899 175.800 -0.376 0.000 1.126 42 F CA -0.895 56.723 58.000 -0.637 0.000 0.950 42 F CB 1.501 40.304 39.000 -0.328 0.000 1.360 42 F HN 0.143 nan 8.300 nan 0.000 0.469 43 T N 1.644 116.089 114.554 -0.180 0.000 2.771 43 T HA 0.434 4.840 4.350 0.093 0.000 0.281 43 T C -1.071 173.720 174.700 0.152 0.000 0.982 43 T CA -0.362 61.751 62.100 0.021 0.000 0.978 43 T CB 1.294 70.320 68.868 0.264 0.000 0.930 43 T HN 0.669 nan 8.240 nan 0.000 0.447 44 Q N 2.226 122.052 119.800 0.045 0.000 2.322 44 Q HA 0.482 4.878 4.340 0.093 0.000 0.265 44 Q C -0.680 175.485 176.000 0.275 0.000 0.985 44 Q CA -0.349 55.571 55.803 0.196 0.000 0.849 44 Q CB 1.031 29.847 28.738 0.131 0.000 1.274 44 Q HN 0.624 nan 8.270 nan 0.000 0.449 45 S N 4.285 120.149 115.700 0.273 0.000 2.565 45 S HA 0.669 5.195 4.470 0.093 0.000 0.276 45 S C -0.592 174.249 174.600 0.402 0.000 1.326 45 S CA -0.323 58.042 58.200 0.275 0.000 1.045 45 S CB -0.010 63.293 63.200 0.172 0.000 0.918 45 S HN 0.535 nan 8.310 nan 0.000 0.505 46 F N -0.986 119.045 119.950 0.135 0.000 2.686 46 F HA 0.668 5.251 4.527 0.093 0.000 0.311 46 F C -0.994 174.854 175.800 0.080 0.000 1.128 46 F CA -1.146 56.928 58.000 0.124 0.000 0.946 46 F CB 1.197 40.316 39.000 0.197 0.000 1.336 46 F HN 0.268 nan 8.300 nan 0.000 0.457 47 E N 2.350 122.602 120.200 0.086 0.000 2.183 47 E HA 0.531 4.937 4.350 0.093 0.000 0.271 47 E C -1.079 175.521 176.600 -0.001 0.000 0.919 47 E CA -0.555 55.812 56.400 -0.055 0.000 0.781 47 E CB 3.037 32.737 29.700 -0.000 0.000 1.140 47 E HN 0.626 nan 8.360 nan 0.000 0.402 48 I N 1.744 122.255 120.570 -0.099 0.000 2.378 48 I HA 0.096 4.322 4.170 0.093 0.000 0.291 48 I C -0.038 176.056 176.117 -0.039 0.000 0.992 48 I CA -0.790 60.492 61.300 -0.029 0.000 1.154 48 I CB 1.460 39.428 38.000 -0.054 0.000 1.315 48 I HN 0.249 nan 8.210 nan 0.000 0.448 49 D N 6.201 126.595 120.400 -0.009 0.000 2.402 49 D HA 0.011 4.707 4.640 0.093 0.000 0.235 49 D C 0.751 177.045 176.300 -0.011 0.000 1.226 49 D CA -0.136 53.857 54.000 -0.012 0.000 0.918 49 D CB 0.704 41.502 40.800 -0.003 0.000 1.043 49 D HN 0.489 nan 8.370 nan 0.000 0.506 50 D N 1.816 122.203 120.400 -0.021 0.000 2.363 50 D HA -0.111 4.585 4.640 0.093 0.000 0.220 50 D C 0.200 176.496 176.300 -0.006 0.000 0.994 50 D CA 0.184 54.176 54.000 -0.014 0.000 0.890 50 D CB 0.271 41.056 40.800 -0.024 0.000 0.906 50 D HN 0.328 nan 8.370 nan 0.000 0.530 51 D N 0.097 120.494 120.400 -0.007 0.000 2.349 51 D HA -0.025 4.671 4.640 0.093 0.000 0.214 51 D C 0.286 176.586 176.300 -0.001 0.000 1.063 51 D CA 0.112 54.110 54.000 -0.003 0.000 0.847 51 D CB 0.034 40.831 40.800 -0.004 0.000 0.933 51 D HN 0.131 nan 8.370 nan 0.000 0.513 52 N N 0.527 119.228 118.700 0.000 0.000 2.553 52 N HA 0.103 4.899 4.740 0.093 0.000 0.298 52 N C -1.126 174.387 175.510 0.005 0.000 1.596 52 N CA -0.231 52.821 53.050 0.002 0.000 0.910 52 N CB 0.087 38.574 38.487 -0.000 0.000 1.336 52 N HN -0.155 nan 8.380 nan 0.000 0.497 53 L N 1.185 122.413 121.223 0.008 0.000 2.367 53 L HA 0.497 4.893 4.340 0.093 0.000 0.275 53 L C 0.885 177.762 176.870 0.011 0.000 1.129 53 L CA -0.212 54.636 54.840 0.013 0.000 0.839 53 L CB 0.715 42.784 42.059 0.016 0.000 1.133 53 L HN 0.198 nan 8.230 nan 0.000 0.453 54 A N 5.790 128.617 122.820 0.013 0.000 2.406 54 A HA 0.413 4.789 4.320 0.093 0.000 0.243 54 A C -1.432 176.160 177.584 0.014 0.000 1.082 54 A CA -0.871 51.172 52.037 0.010 0.000 0.786 54 A CB -0.331 18.674 19.000 0.009 0.000 1.029 54 A HN 0.729 nan 8.150 nan 0.000 0.495 55 P HA -0.128 nan 4.420 nan 0.000 0.217 55 P C 0.454 177.763 177.300 0.016 0.000 1.148 55 P CA 1.816 64.922 63.100 0.011 0.000 0.828 55 P CB -0.028 31.677 31.700 0.007 0.000 0.783 56 N N -1.677 117.035 118.700 0.020 0.000 2.203 56 N HA 0.068 4.864 4.740 0.093 0.000 0.207 56 N C 0.236 175.774 175.510 0.046 0.000 1.130 56 N CA -0.181 52.887 53.050 0.029 0.000 0.861 56 N CB 0.274 38.775 38.487 0.023 0.000 1.005 56 N HN 0.232 nan 8.380 nan 0.000 0.507 57 E N 0.700 120.927 120.200 0.045 0.000 2.349 57 E HA 0.389 4.794 4.350 0.093 0.000 0.262 57 E C -0.788 175.855 176.600 0.071 0.000 1.088 57 E CA -0.242 56.198 56.400 0.067 0.000 0.899 57 E CB 1.768 31.499 29.700 0.052 0.000 1.044 57 E HN -0.182 nan 8.360 nan 0.000 0.420 58 V N 3.005 122.980 119.914 0.102 0.000 2.711 58 V HA 0.304 4.480 4.120 0.093 0.000 0.304 58 V C -0.643 175.485 176.094 0.058 0.000 1.097 58 V CA -0.597 61.738 62.300 0.057 0.000 0.906 58 V CB 1.653 33.502 31.823 0.044 0.000 1.015 58 V HN 0.513 nan 8.190 nan 0.000 0.427 59 I N 5.304 125.883 120.570 0.016 0.000 2.385 59 I HA 0.669 4.895 4.170 0.093 0.000 0.294 59 I C -0.145 175.957 176.117 -0.025 0.000 0.988 59 I CA -0.706 60.614 61.300 0.034 0.000 1.265 59 I CB 1.797 39.823 38.000 0.043 0.000 1.388 59 I HN 0.537 nan 8.210 nan 0.000 0.480 60 V N 2.896 122.805 119.914 -0.007 0.000 3.001 60 V HA 0.646 4.822 4.120 0.093 0.000 0.314 60 V C -0.812 175.387 176.094 0.175 0.000 1.099 60 V CA -0.921 61.367 62.300 -0.022 0.000 0.989 60 V CB 1.971 33.626 31.823 -0.280 0.000 1.040 60 V HN 0.791 nan 8.190 nan 0.000 0.434 61 K N 1.486 121.982 120.400 0.160 0.000 2.376 61 K HA 0.579 4.954 4.320 0.093 0.000 0.257 61 K C -0.401 176.192 176.600 -0.013 0.000 0.939 61 K CA -0.326 55.977 56.287 0.028 0.000 0.809 61 K CB 1.903 34.417 32.500 0.023 0.000 1.121 61 K HN 0.945 nan 8.250 nan 0.000 0.425 62 T N 4.950 119.378 114.554 -0.210 0.000 2.916 62 T HA 0.114 4.520 4.350 0.093 0.000 0.303 62 T C 1.293 175.728 174.700 -0.440 0.000 1.025 62 T CA -0.166 61.624 62.100 -0.516 0.000 1.142 62 T CB 0.571 68.901 68.868 -0.896 0.000 0.947 62 T HN 0.553 nan 8.240 nan 0.000 0.544 63 L N 1.594 122.587 121.223 -0.384 0.000 2.316 63 L HA 0.409 4.804 4.340 0.093 0.000 0.207 63 L C 1.328 178.180 176.870 -0.030 0.000 1.070 63 L CA 0.059 54.783 54.840 -0.193 0.000 0.820 63 L CB 0.015 41.859 42.059 -0.358 0.000 0.992 63 L HN 0.811 nan 8.230 nan 0.000 0.466 64 G N -0.585 108.141 108.800 -0.123 0.000 2.616 64 G HA2 0.461 4.477 3.960 0.093 0.000 0.294 64 G HA3 0.461 4.477 3.960 0.093 0.000 0.294 64 G C -1.499 173.381 174.900 -0.034 0.000 1.489 64 G CA -0.174 44.942 45.100 0.027 0.000 0.836 64 G HN -0.039 nan 8.290 nan 0.000 0.527 65 S N 1.049 116.816 115.700 0.112 0.000 2.572 65 S HA 0.847 5.373 4.470 0.093 0.000 0.274 65 S C -3.212 171.502 174.600 0.191 0.000 1.150 65 S CA -1.314 56.987 58.200 0.168 0.000 0.944 65 S CB 3.313 66.699 63.200 0.310 0.000 1.071 65 S HN 0.623 nan 8.310 nan 0.000 0.479 66 P HA 0.431 nan 4.420 nan 0.000 0.278 66 P C -0.878 176.607 177.300 0.307 0.000 1.258 66 P CA -0.685 62.519 63.100 0.173 0.000 0.811 66 P CB 0.897 32.695 31.700 0.163 0.000 1.063 67 V N 2.790 122.823 119.914 0.198 0.000 2.348 67 V HA 0.259 4.435 4.120 0.093 0.000 0.270 67 V C 0.302 176.553 176.094 0.261 0.000 1.037 67 V CA -0.353 62.133 62.300 0.310 0.000 0.872 67 V CB -0.083 31.811 31.823 0.117 0.000 1.002 67 V HN 0.503 nan 8.190 nan 0.000 0.464 68 N N 6.094 124.971 118.700 0.296 0.000 2.384 68 N HA 0.452 5.247 4.740 0.093 0.000 0.301 68 N C -1.910 173.684 175.510 0.140 0.000 1.133 68 N CA -1.914 51.252 53.050 0.192 0.000 0.853 68 N CB 2.004 40.597 38.487 0.176 0.000 1.241 68 N HN 0.134 nan 8.380 nan 0.000 0.502 69 P HA -0.177 nan 4.420 nan 0.000 0.216 69 P C 1.260 178.540 177.300 -0.034 0.000 1.153 69 P CA 1.751 64.883 63.100 0.054 0.000 0.858 69 P CB 0.185 31.922 31.700 0.061 0.000 0.789 70 S N -1.078 114.565 115.700 -0.095 0.000 2.399 70 S HA -0.189 4.337 4.470 0.093 0.000 0.231 70 S C 1.648 175.980 174.600 -0.447 0.000 1.022 70 S CA 1.442 59.382 58.200 -0.433 0.000 0.983 70 S CB -1.284 61.656 63.200 -0.434 0.000 0.803 70 S HN 0.118 nan 8.310 nan 0.000 0.480 71 D N 1.953 122.242 120.400 -0.185 0.000 2.117 71 D HA 0.001 4.697 4.640 0.093 0.000 0.197 71 D C 1.970 178.170 176.300 -0.167 0.000 0.987 71 D CA 1.187 55.068 54.000 -0.197 0.000 0.829 71 D CB -0.365 40.394 40.800 -0.068 0.000 0.961 71 D HN 0.460 nan 8.370 nan 0.000 0.460 72 I N 1.113 121.666 120.570 -0.028 0.000 2.202 72 I HA -0.247 3.979 4.170 0.093 0.000 0.242 72 I C 1.855 177.936 176.117 -0.060 0.000 1.091 72 I CA 1.036 62.342 61.300 0.010 0.000 1.368 72 I CB -0.335 37.709 38.000 0.073 0.000 1.058 72 I HN -0.037 nan 8.210 nan 0.000 0.410 73 N N 0.067 118.710 118.700 -0.095 0.000 2.289 73 N HA -0.230 4.565 4.740 0.093 0.000 0.184 73 N C 1.864 177.352 175.510 -0.037 0.000 1.016 73 N CA 0.615 53.627 53.050 -0.062 0.000 0.872 73 N CB -0.064 38.404 38.487 -0.031 0.000 0.973 73 N HN 0.412 nan 8.380 nan 0.000 0.433 74 Q N 0.980 120.716 119.800 -0.107 0.000 2.046 74 Q HA -0.082 4.314 4.340 0.093 0.000 0.200 74 Q C 1.994 178.014 176.000 0.033 0.000 0.975 74 Q CA 1.102 56.917 55.803 0.020 0.000 0.836 74 Q CB 0.067 28.780 28.738 -0.041 0.000 0.896 74 Q HN 0.390 nan 8.270 nan 0.000 0.428 75 I N 0.609 121.102 120.570 -0.127 0.000 2.286 75 I HA -0.310 3.915 4.170 0.093 0.000 0.248 75 I C 2.234 178.248 176.117 -0.171 0.000 1.115 75 I CA 1.275 62.342 61.300 -0.389 0.000 1.392 75 I CB -0.179 37.595 38.000 -0.377 0.000 1.065 75 I HN 0.285 nan 8.210 nan 0.000 0.418 76 Q N 0.387 120.137 119.800 -0.084 0.000 2.364 76 Q HA -0.026 4.370 4.340 0.093 0.000 0.207 76 Q C 1.525 177.463 176.000 -0.104 0.000 0.970 76 Q CA 0.870 56.639 55.803 -0.057 0.000 0.888 76 Q CB 0.091 28.802 28.738 -0.046 0.000 0.951 76 Q HN 0.688 nan 8.270 nan 0.000 0.469 77 G N 0.501 109.160 108.800 -0.236 0.000 2.132 77 G HA2 -0.244 3.772 3.960 0.093 0.000 0.234 77 G HA3 -0.244 3.772 3.960 0.093 0.000 0.234 77 G C 0.482 175.207 174.900 -0.290 0.000 0.989 77 G CA 0.313 45.020 45.100 -0.655 0.000 0.676 77 G HN 0.486 nan 8.290 nan 0.000 0.522 78 V N -3.431 116.409 119.914 -0.123 0.000 3.176 78 V HA 0.683 4.859 4.120 0.093 0.000 0.332 78 V C 0.027 176.130 176.094 0.015 0.000 1.414 78 V CA -0.467 61.791 62.300 -0.068 0.000 1.133 78 V CB -0.124 31.659 31.823 -0.066 0.000 1.088 78 V HN 0.661 nan 8.190 nan 0.000 0.473 79 Y N 3.100 123.340 120.300 -0.100 0.000 2.326 79 Y HA 0.720 5.326 4.550 0.094 0.000 0.331 79 Y C -2.352 173.554 175.900 0.010 0.000 0.962 79 Y CA -2.351 55.719 58.100 -0.050 0.000 1.167 79 Y CB 2.858 41.321 38.460 0.006 0.000 1.148 79 Y HN 0.086 nan 8.280 nan 0.000 0.463 80 P HA 0.089 nan 4.420 nan 0.000 0.254 80 P C -0.689 176.641 177.300 0.050 0.000 1.631 80 P CA 0.351 63.407 63.100 -0.072 0.000 0.861 80 P CB 0.216 31.851 31.700 -0.108 0.000 1.663 81 S N 0.844 116.611 115.700 0.111 0.000 2.720 81 S HA 0.538 5.064 4.470 0.093 0.000 0.278 81 S C -1.055 173.720 174.600 0.292 0.000 1.172 81 S CA -0.595 57.724 58.200 0.199 0.000 1.019 81 S CB 0.753 64.089 63.200 0.226 0.000 1.049 81 S HN 0.263 nan 8.310 nan 0.000 0.483 82 K N 3.435 123.948 120.400 0.189 0.000 2.568 82 K HA 0.631 5.007 4.320 0.093 0.000 0.273 82 K C -3.293 173.369 176.600 0.102 0.000 0.951 82 K CA -1.891 54.507 56.287 0.185 0.000 0.854 82 K CB 1.269 33.920 32.500 0.252 0.000 1.424 82 K HN 0.333 nan 8.250 nan 0.000 0.427 83 P HA 0.075 nan 4.420 nan 0.000 0.272 83 P C -0.468 176.822 177.300 -0.018 0.000 1.223 83 P CA -0.273 62.824 63.100 -0.006 0.000 0.784 83 P CB 0.752 32.416 31.700 -0.060 0.000 0.923 84 A N 2.969 125.767 122.820 -0.037 0.000 2.445 84 A HA 0.144 4.520 4.320 0.093 0.000 0.242 84 A C 0.285 177.819 177.584 -0.083 0.000 1.075 84 A CA -0.201 51.810 52.037 -0.042 0.000 0.777 84 A CB -0.255 18.718 19.000 -0.044 0.000 1.013 84 A HN 0.458 nan 8.150 nan 0.000 0.493 85 K N 1.324 121.675 120.400 -0.082 0.000 2.312 85 K HA 0.423 4.799 4.320 0.093 0.000 0.287 85 K C 0.180 176.735 176.600 -0.074 0.000 1.062 85 K CA 0.127 56.346 56.287 -0.113 0.000 0.934 85 K CB 0.855 33.289 32.500 -0.110 0.000 1.027 85 K HN 0.871 nan 8.250 nan 0.000 0.478 86 T N -2.118 112.396 114.554 -0.067 0.000 2.864 86 T HA 0.224 4.630 4.350 0.093 0.000 0.289 86 T C 0.799 175.482 174.700 -0.028 0.000 1.082 86 T CA -0.856 61.210 62.100 -0.056 0.000 1.009 86 T CB 1.508 70.324 68.868 -0.087 0.000 1.234 86 T HN 0.494 nan 8.240 nan 0.000 0.526 87 T N -2.297 112.234 114.554 -0.038 0.000 3.235 87 T HA 0.302 4.708 4.350 0.093 0.000 0.251 87 T C 1.850 176.520 174.700 -0.049 0.000 1.060 87 T CA 0.280 62.369 62.100 -0.017 0.000 0.949 87 T CB -0.606 68.252 68.868 -0.018 0.000 1.020 87 T HN 0.882 nan 8.240 nan 0.000 0.564 88 G N 0.556 109.275 108.800 -0.135 0.000 2.598 88 G HA2 0.074 4.090 3.960 0.093 0.000 0.215 88 G HA3 0.074 4.090 3.960 0.093 0.000 0.215 88 G C 0.666 175.307 174.900 -0.432 0.000 1.131 88 G CA -0.109 44.818 45.100 -0.288 0.000 0.785 88 G HN 0.590 nan 8.290 nan 0.000 0.539 89 F N 0.393 120.218 119.950 -0.208 0.000 2.797 89 F HA 0.323 4.905 4.527 0.091 0.000 0.302 89 F C 1.920 177.690 175.800 -0.050 0.000 1.130 89 F CA 0.435 58.279 58.000 -0.261 0.000 1.387 89 F CB 0.561 39.328 39.000 -0.388 0.000 1.107 89 F HN 0.203 nan 8.300 nan 0.000 0.577 90 G N 0.953 109.812 108.800 0.099 0.000 2.132 90 G HA2 -0.263 3.753 3.960 0.093 0.000 0.234 90 G HA3 -0.263 3.753 3.960 0.093 0.000 0.234 90 G C 0.278 175.239 174.900 0.102 0.000 0.989 90 G CA 0.178 45.338 45.100 0.100 0.000 0.676 90 G HN 0.436 nan 8.290 nan 0.000 0.522 91 T N -2.673 111.946 114.554 0.109 0.000 2.899 91 T HA 0.617 5.023 4.350 0.093 0.000 0.284 91 T C 1.533 176.256 174.700 0.039 0.000 1.004 91 T CA 0.693 62.845 62.100 0.087 0.000 1.043 91 T CB 1.643 70.590 68.868 0.131 0.000 1.013 91 T HN 0.171 nan 8.240 nan 0.000 0.518 92 T N 0.479 115.039 114.554 0.011 0.000 2.770 92 T HA 0.025 4.430 4.350 0.093 0.000 0.263 92 T C 0.710 175.407 174.700 -0.006 0.000 1.039 92 T CA 0.863 62.961 62.100 -0.003 0.000 1.142 92 T CB -0.093 68.765 68.868 -0.017 0.000 0.868 92 T HN 0.576 nan 8.240 nan 0.000 0.435 93 E N 1.735 121.929 120.200 -0.010 0.000 2.313 93 E HA 0.294 4.699 4.350 0.093 0.000 0.272 93 E C -2.590 174.011 176.600 0.002 0.000 1.038 93 E CA -2.917 53.478 56.400 -0.009 0.000 0.863 93 E CB 0.525 30.215 29.700 -0.018 0.000 1.060 93 E HN 0.104 nan 8.360 nan 0.000 0.402 94 P HA 0.042 nan 4.420 nan 0.000 0.262 94 P C -1.193 176.083 177.300 -0.040 0.000 1.182 94 P CA 0.322 63.408 63.100 -0.023 0.000 0.761 94 P CB 0.531 32.212 31.700 -0.031 0.000 0.795 95 A N 2.660 125.444 122.820 -0.061 0.000 2.414 95 A HA 0.760 5.136 4.320 0.093 0.000 0.306 95 A C -0.776 176.635 177.584 -0.288 0.000 1.054 95 A CA -0.664 51.282 52.037 -0.151 0.000 0.724 95 A CB 1.637 20.609 19.000 -0.045 0.000 1.267 95 A HN 0.499 nan 8.150 nan 0.000 0.418 96 A N 3.037 125.489 122.820 -0.613 0.000 2.312 96 A HA 0.897 5.273 4.320 0.093 0.000 0.328 96 A C -2.565 174.588 177.584 -0.718 0.000 1.158 96 A CA -1.778 49.856 52.037 -0.672 0.000 0.821 96 A CB 0.494 18.957 19.000 -0.894 0.000 1.170 96 A HN 0.596 nan 8.150 nan 0.000 0.490 97 P HA 0.493 nan 4.420 nan 0.000 0.279 97 P C -0.806 176.272 177.300 -0.370 0.000 1.276 97 P CA -0.430 62.377 63.100 -0.488 0.000 0.801 97 P CB 0.841 32.317 31.700 -0.374 0.000 1.127 98 C N -1.197 117.858 119.300 -0.409 0.000 2.634 98 C HA 0.898 5.414 4.460 0.093 0.000 0.313 98 C C 0.380 174.797 174.990 -0.956 0.000 1.198 98 C CA 0.413 59.042 59.018 -0.649 0.000 1.605 98 C CB 0.570 27.841 27.740 -0.781 0.000 2.196 98 C HN 0.994 nan 8.230 nan 0.000 0.486 99 G N 2.832 110.954 108.800 -1.129 0.000 2.785 99 G HA2 -0.110 3.906 3.960 0.093 0.000 0.686 99 G HA3 -0.110 3.906 3.960 0.093 0.000 0.686 99 G C -0.360 174.400 174.900 -0.232 0.000 1.155 99 G CA -0.399 44.154 45.100 -0.911 0.000 0.760 99 G HN 0.779 nan 8.290 nan 0.000 0.624 100 N N 0.164 118.844 118.700 -0.034 0.000 2.257 100 N HA 0.080 4.875 4.740 0.093 0.000 0.200 100 N C 0.727 176.335 175.510 0.163 0.000 1.163 100 N CA 1.087 54.184 53.050 0.079 0.000 0.891 100 N CB 1.142 39.669 38.487 0.066 0.000 1.067 100 N HN 0.936 nan 8.380 nan 0.000 0.497 101 E N -0.317 120.001 120.200 0.196 0.000 2.359 101 E HA 0.735 5.141 4.350 0.093 0.000 0.266 101 E C -0.547 176.189 176.600 0.227 0.000 0.920 101 E CA -1.116 55.410 56.400 0.209 0.000 0.788 101 E CB 2.780 32.580 29.700 0.166 0.000 1.279 101 E HN -0.054 nan 8.360 nan 0.000 0.438 102 G N 0.276 109.178 108.800 0.171 0.000 2.325 102 G HA2 0.363 4.379 3.960 0.093 0.000 0.297 102 G HA3 0.363 4.379 3.960 0.093 0.000 0.297 102 G C -2.269 172.557 174.900 -0.125 0.000 1.448 102 G CA -0.881 44.216 45.100 -0.005 0.000 0.838 102 G HN 0.460 nan 8.290 nan 0.000 0.579 103 L N 0.172 121.168 121.223 -0.379 0.000 2.322 103 L HA 0.922 5.318 4.340 0.093 0.000 0.281 103 L C -1.296 175.153 176.870 -0.702 0.000 1.014 103 L CA -0.919 53.678 54.840 -0.405 0.000 0.815 103 L CB 0.842 42.636 42.059 -0.442 0.000 1.247 103 L HN 0.414 nan 8.230 nan 0.000 0.421 104 F N 2.182 122.010 119.950 -0.203 0.000 2.579 104 F HA 0.541 5.126 4.527 0.096 0.000 0.324 104 F C -0.039 175.620 175.800 -0.235 0.000 1.058 104 F CA -0.723 57.158 58.000 -0.198 0.000 0.944 104 F CB 1.680 40.603 39.000 -0.129 0.000 1.245 104 F HN 0.442 nan 8.300 nan 0.000 0.477 105 E N 1.146 121.364 120.200 0.029 0.000 2.166 105 E HA 0.507 4.913 4.350 0.093 0.000 0.275 105 E C -1.444 175.183 176.600 0.046 0.000 0.941 105 E CA -0.703 55.736 56.400 0.065 0.000 0.784 105 E CB 1.660 31.409 29.700 0.082 0.000 1.115 105 E HN 0.452 nan 8.360 nan 0.000 0.399 106 V N 7.138 127.064 119.914 0.021 0.000 2.485 106 V HA -0.014 4.161 4.120 0.093 0.000 0.287 106 V C 1.306 177.407 176.094 0.013 0.000 1.022 106 V CA 0.427 62.701 62.300 -0.043 0.000 1.067 106 V CB 0.398 32.188 31.823 -0.055 0.000 0.967 106 V HN 0.723 nan 8.190 nan 0.000 0.479 107 I N 1.323 121.903 120.570 0.015 0.000 3.939 107 I HA 0.461 4.687 4.170 0.093 0.000 0.313 107 I C 0.638 176.768 176.117 0.022 0.000 1.274 107 I CA 0.353 61.676 61.300 0.038 0.000 1.301 107 I CB 0.370 38.412 38.000 0.069 0.000 1.105 107 I HN 0.538 nan 8.210 nan 0.000 0.427 108 K N 1.840 122.245 120.400 0.007 0.000 2.562 108 K HA 0.556 4.932 4.320 0.093 0.000 0.267 108 K C -1.420 175.180 176.600 -0.001 0.000 0.938 108 K CA -0.608 55.683 56.287 0.006 0.000 0.840 108 K CB 3.171 35.677 32.500 0.010 0.000 1.390 108 K HN 0.065 nan 8.250 nan 0.000 0.428 109 V N -0.324 119.592 119.914 0.003 0.000 2.914 109 V HA 0.870 5.046 4.120 0.093 0.000 0.314 109 V C 0.114 176.215 176.094 0.012 0.000 1.084 109 V CA -0.457 61.848 62.300 0.007 0.000 0.963 109 V CB 1.563 33.389 31.823 0.004 0.000 1.025 109 V HN 0.809 nan 8.190 nan 0.000 0.432 110 G N 1.478 110.289 108.800 0.017 0.000 2.616 110 G HA2 0.407 4.423 3.960 0.093 0.000 0.268 110 G HA3 0.407 4.423 3.960 0.093 0.000 0.268 110 G C 0.764 175.672 174.900 0.012 0.000 1.213 110 G CA 0.156 45.265 45.100 0.015 0.000 0.926 110 G HN 1.096 nan 8.290 nan 0.000 0.523 111 S N -0.215 115.491 115.700 0.010 0.000 2.399 111 S HA -0.157 4.369 4.470 0.093 0.000 0.231 111 S C 1.945 176.549 174.600 0.007 0.000 1.022 111 S CA 1.264 59.468 58.200 0.007 0.000 0.983 111 S CB -0.134 63.069 63.200 0.005 0.000 0.803 111 S HN 0.631 nan 8.310 nan 0.000 0.480 112 N N 1.006 119.711 118.700 0.009 0.000 2.336 112 N HA 0.062 4.858 4.740 0.093 0.000 0.189 112 N C -0.587 174.930 175.510 0.012 0.000 1.113 112 N CA 0.002 53.057 53.050 0.009 0.000 0.858 112 N CB 0.177 38.669 38.487 0.008 0.000 0.970 112 N HN 0.048 nan 8.380 nan 0.000 0.471 113 V N 1.541 121.464 119.914 0.014 0.000 2.389 113 V HA 0.117 4.292 4.120 0.093 0.000 0.264 113 V C 1.053 177.154 176.094 0.012 0.000 1.049 113 V CA 0.033 62.343 62.300 0.017 0.000 0.932 113 V CB 0.915 32.751 31.823 0.022 0.000 1.011 113 V HN 0.357 nan 8.190 nan 0.000 0.475 114 S N 1.953 117.660 115.700 0.011 0.000 2.505 114 S HA -0.045 4.481 4.470 0.093 0.000 0.216 114 S C 1.779 176.384 174.600 0.008 0.000 1.018 114 S CA 0.420 58.625 58.200 0.007 0.000 0.911 114 S CB 0.150 63.353 63.200 0.005 0.000 0.818 114 S HN 0.774 nan 8.310 nan 0.000 0.497 115 S N 1.213 116.921 115.700 0.013 0.000 2.527 115 S HA 0.351 4.877 4.470 0.093 0.000 0.222 115 S C 0.401 175.011 174.600 0.016 0.000 0.985 115 S CA -0.310 57.899 58.200 0.015 0.000 0.921 115 S CB -0.504 62.708 63.200 0.021 0.000 0.772 115 S HN 0.495 nan 8.310 nan 0.000 0.529 116 L N 0.534 121.765 121.223 0.014 0.000 2.393 116 L HA 0.660 5.056 4.340 0.093 0.000 0.260 116 L C -0.822 176.049 176.870 0.002 0.000 1.002 116 L CA -0.711 54.133 54.840 0.007 0.000 0.818 116 L CB 2.396 44.453 42.059 -0.003 0.000 1.369 116 L HN 0.108 nan 8.230 nan 0.000 0.412 117 E N 0.637 120.837 120.200 0.001 0.000 2.367 117 E HA 0.600 5.006 4.350 0.093 0.000 0.273 117 E C -0.912 175.692 176.600 0.007 0.000 0.903 117 E CA -1.041 55.360 56.400 0.003 0.000 0.764 117 E CB 2.395 32.096 29.700 0.002 0.000 1.252 117 E HN 0.669 nan 8.360 nan 0.000 0.446 118 A N 0.935 123.760 122.820 0.009 0.000 2.584 118 A HA 0.352 4.728 4.320 0.093 0.000 0.239 118 A C 1.247 178.850 177.584 0.031 0.000 1.043 118 A CA 1.331 53.379 52.037 0.019 0.000 0.756 118 A CB -0.699 18.312 19.000 0.018 0.000 0.963 118 A HN 0.929 nan 8.150 nan 0.000 0.511 119 G N 2.046 110.880 108.800 0.056 0.000 2.258 119 G HA2 -0.200 3.816 3.960 0.093 0.000 0.233 119 G HA3 -0.200 3.816 3.960 0.093 0.000 0.233 119 G C 0.070 175.039 174.900 0.116 0.000 1.006 119 G CA 0.299 45.446 45.100 0.078 0.000 0.620 119 G HN 0.847 nan 8.290 nan 0.000 0.511 120 D N 0.069 120.523 120.400 0.091 0.000 2.400 120 D HA 0.346 5.042 4.640 0.093 0.000 0.238 120 D C 0.190 176.675 176.300 0.309 0.000 1.157 120 D CA 0.234 54.308 54.000 0.123 0.000 0.889 120 D CB 0.305 41.145 40.800 0.065 0.000 1.199 120 D HN 0.207 nan 8.370 nan 0.000 0.436 121 W N 1.238 122.534 121.300 -0.006 0.000 2.390 121 W HA 0.430 5.089 4.660 -0.001 0.000 0.312 121 W C -0.124 176.407 176.519 0.020 0.000 1.123 121 W CA -0.835 56.518 57.345 0.012 0.000 1.202 121 W CB 0.563 30.032 29.460 0.016 0.000 1.251 121 W HN 0.032 nan 8.180 nan 0.000 0.511 122 V N 2.852 122.883 119.914 0.194 0.000 3.078 122 V HA 0.746 4.922 4.120 0.093 0.000 0.311 122 V C -0.483 175.760 176.094 0.248 0.000 1.138 122 V CA -1.488 60.913 62.300 0.167 0.000 1.007 122 V CB 1.624 33.474 31.823 0.045 0.000 1.045 122 V HN 0.484 nan 8.190 nan 0.000 0.432 123 I N -1.325 119.389 120.570 0.240 0.000 3.023 123 I HA 0.852 5.078 4.170 0.093 0.000 0.312 123 I C -2.753 173.489 176.117 0.209 0.000 1.056 123 I CA -2.907 58.556 61.300 0.273 0.000 1.033 123 I CB 2.066 40.160 38.000 0.157 0.000 1.233 123 I HN 0.387 nan 8.210 nan 0.000 0.462 124 P HA 0.086 nan 4.420 nan 0.000 0.268 124 P C 0.343 177.536 177.300 -0.178 0.000 1.205 124 P CA -0.160 62.795 63.100 -0.241 0.000 0.771 124 P CB 0.904 32.508 31.700 -0.160 0.000 0.858 125 S N 1.141 116.674 115.700 -0.279 0.000 2.489 125 S HA -0.034 4.492 4.470 0.093 0.000 0.228 125 S C 0.299 174.605 174.600 -0.489 0.000 0.995 125 S CA 0.780 58.797 58.200 -0.305 0.000 0.934 125 S CB -0.752 62.279 63.200 -0.281 0.000 0.771 125 S HN 0.541 nan 8.310 nan 0.000 0.522 126 H N -0.421 118.564 119.070 -0.140 0.000 2.946 126 H HA 0.620 5.232 4.556 0.093 0.000 0.365 126 H C -0.191 175.120 175.328 -0.028 0.000 1.197 126 H CA -0.623 55.376 56.048 -0.082 0.000 1.131 126 H CB 1.626 31.341 29.762 -0.079 0.000 1.849 126 H HN 0.134 nan 8.280 nan 0.000 0.555 127 V N -0.400 119.592 119.914 0.130 0.000 3.441 127 V HA 0.188 4.364 4.120 0.093 0.000 0.300 127 V C 0.512 176.681 176.094 0.124 0.000 1.091 127 V CA -0.783 61.581 62.300 0.107 0.000 1.099 127 V CB 0.417 32.285 31.823 0.076 0.000 1.138 127 V HN 1.036 nan 8.190 nan 0.000 0.471 128 N N -1.407 117.359 118.700 0.109 0.000 2.800 128 N HA -0.256 4.540 4.740 0.093 0.000 0.250 128 N C 0.050 175.607 175.510 0.080 0.000 1.078 128 N CA 1.453 54.547 53.050 0.073 0.000 0.804 128 N CB -1.727 36.793 38.487 0.054 0.000 1.135 128 N HN 0.905 nan 8.380 nan 0.000 0.565 129 F N 1.003 120.940 119.950 -0.022 0.000 2.206 129 F HA 0.212 4.794 4.527 0.092 0.000 0.298 129 F C 1.515 177.309 175.800 -0.009 0.000 1.090 129 F CA 1.916 59.893 58.000 -0.038 0.000 1.323 129 F CB -0.008 38.961 39.000 -0.053 0.000 1.028 129 F HN 0.260 nan 8.300 nan 0.000 0.492 130 G N 0.486 109.287 108.800 0.002 0.000 3.081 130 G HA2 -0.151 3.864 3.960 0.093 0.000 0.603 130 G HA3 -0.151 3.864 3.960 0.093 0.000 0.603 130 G C 0.382 175.348 174.900 0.110 0.000 1.106 130 G CA 0.129 45.170 45.100 -0.099 0.000 1.001 130 G HN 0.631 nan 8.290 nan 0.000 0.445 131 T N -2.344 112.321 114.554 0.186 0.000 3.054 131 T HA 0.208 4.614 4.350 0.093 0.000 0.255 131 T C 0.500 175.454 174.700 0.423 0.000 1.035 131 T CA 0.222 62.586 62.100 0.440 0.000 0.941 131 T CB 0.222 69.366 68.868 0.461 0.000 1.026 131 T HN 0.540 nan 8.240 nan 0.000 0.533 132 W N 4.880 126.125 121.300 -0.091 0.000 1.912 132 W HA 0.559 5.275 4.660 0.093 0.000 0.399 132 W C 0.647 177.068 176.519 -0.163 0.000 0.800 132 W CA -1.709 55.434 57.345 -0.337 0.000 1.593 132 W CB -0.985 27.908 29.460 -0.945 0.000 1.769 132 W HN 0.432 nan 8.180 nan 0.000 0.281 133 R N -1.445 119.182 120.500 0.212 0.000 2.741 133 R HA 0.395 4.791 4.340 0.093 0.000 0.276 133 R C 0.650 176.928 176.300 -0.037 0.000 1.028 133 R CA -0.336 55.855 56.100 0.151 0.000 0.865 133 R CB 0.519 30.931 30.300 0.186 0.000 1.268 133 R HN -0.035 nan 8.270 nan 0.000 0.475 134 T N -3.091 111.459 114.554 -0.006 0.000 3.035 134 T HA 0.183 4.589 4.350 0.093 0.000 0.259 134 T C 0.139 174.576 174.700 -0.438 0.000 1.078 134 T CA 0.846 62.766 62.100 -0.299 0.000 1.132 134 T CB -0.344 68.516 68.868 -0.013 0.000 0.900 134 T HN 0.665 nan 8.240 nan 0.000 0.480 135 H N -0.139 119.009 119.070 0.131 0.000 2.990 135 H HA 0.784 5.397 4.556 0.096 0.000 0.336 135 H C -1.030 174.490 175.328 0.321 0.000 1.306 135 H CA -0.578 55.581 56.048 0.186 0.000 1.118 135 H CB 1.869 31.674 29.762 0.072 0.000 1.856 135 H HN 0.430 nan 8.280 nan 0.000 0.538 136 A N 1.045 124.115 122.820 0.417 0.000 2.566 136 A HA 0.534 4.910 4.320 0.093 0.000 0.297 136 A C -1.976 175.791 177.584 0.305 0.000 1.059 136 A CA -0.569 51.687 52.037 0.366 0.000 0.691 136 A CB 1.276 20.494 19.000 0.363 0.000 1.282 136 A HN 0.526 nan 8.150 nan 0.000 0.401 137 L N 1.938 123.314 121.223 0.256 0.000 2.282 137 L HA 0.851 5.247 4.340 0.093 0.000 0.288 137 L C 0.375 177.401 176.870 0.260 0.000 1.033 137 L CA 0.765 55.731 54.840 0.210 0.000 0.807 137 L CB 1.411 43.542 42.059 0.121 0.000 1.209 137 L HN 1.132 nan 8.230 nan 0.000 0.423 138 G N 3.177 112.182 108.800 0.341 0.000 2.827 138 G HA2 0.359 4.375 3.960 0.093 0.000 0.296 138 G HA3 0.359 4.375 3.960 0.093 0.000 0.296 138 G C -1.474 173.563 174.900 0.229 0.000 1.362 138 G CA -0.986 44.299 45.100 0.307 0.000 0.809 138 G HN 0.649 nan 8.290 nan 0.000 0.522 139 N N 0.056 118.831 118.700 0.125 0.000 2.495 139 N HA 0.251 5.047 4.740 0.093 0.000 0.280 139 N C 0.794 176.399 175.510 0.157 0.000 1.168 139 N CA -0.337 52.773 53.050 0.099 0.000 0.978 139 N CB 1.553 40.057 38.487 0.028 0.000 1.191 139 N HN 0.639 nan 8.380 nan 0.000 0.497 140 D N 0.504 120.990 120.400 0.143 0.000 2.178 140 D HA -0.219 4.477 4.640 0.093 0.000 0.201 140 D C 0.683 177.055 176.300 0.121 0.000 0.980 140 D CA 1.366 55.470 54.000 0.173 0.000 0.842 140 D CB -0.363 40.495 40.800 0.096 0.000 0.948 140 D HN 0.659 nan 8.370 nan 0.000 0.472 141 D N -0.123 120.301 120.400 0.039 0.000 2.349 141 D HA -0.094 4.602 4.640 0.093 0.000 0.224 141 D C 0.777 177.035 176.300 -0.070 0.000 1.029 141 D CA 0.140 54.142 54.000 0.003 0.000 0.879 141 D CB -0.315 40.493 40.800 0.013 0.000 0.906 141 D HN 0.034 nan 8.370 nan 0.000 0.528 142 D N -0.650 119.616 120.400 -0.224 0.000 2.371 142 D HA 0.042 4.737 4.640 0.093 0.000 0.221 142 D C -0.241 175.441 176.300 -1.031 0.000 0.986 142 D CA 0.450 54.087 54.000 -0.604 0.000 0.899 142 D CB 0.050 40.332 40.800 -0.864 0.000 0.902 142 D HN 0.287 nan 8.370 nan 0.000 0.530 143 F N -0.435 119.403 119.950 -0.188 0.000 2.593 143 F HA 0.506 5.092 4.527 0.098 0.000 0.320 143 F C 0.071 175.804 175.800 -0.112 0.000 1.060 143 F CA -1.114 56.769 58.000 -0.196 0.000 0.940 143 F CB 1.998 40.887 39.000 -0.184 0.000 1.268 143 F HN -0.411 nan 8.300 nan 0.000 0.475 144 I N 1.660 122.307 120.570 0.128 0.000 2.466 144 I HA 0.267 4.493 4.170 0.093 0.000 0.289 144 I C -0.517 175.658 176.117 0.096 0.000 1.026 144 I CA -0.908 60.430 61.300 0.065 0.000 1.078 144 I CB 2.084 40.088 38.000 0.006 0.000 1.249 144 I HN 0.486 nan 8.210 nan 0.000 0.429 145 K N 6.801 127.246 120.400 0.074 0.000 2.368 145 K HA 0.454 4.830 4.320 0.093 0.000 0.282 145 K C -1.187 175.467 176.600 0.090 0.000 1.035 145 K CA -0.133 56.203 56.287 0.083 0.000 0.973 145 K CB 0.657 33.188 32.500 0.052 0.000 0.957 145 K HN 0.532 nan 8.250 nan 0.000 0.474 146 L N 6.280 127.591 121.223 0.146 0.000 2.330 146 L HA 0.489 4.885 4.340 0.093 0.000 0.271 146 L C -2.057 174.891 176.870 0.130 0.000 1.013 146 L CA -2.590 52.344 54.840 0.157 0.000 0.816 146 L CB 1.865 44.077 42.059 0.255 0.000 1.287 146 L HN 0.641 nan 8.230 nan 0.000 0.435 147 P HA 0.058 nan 4.420 nan 0.000 0.271 147 P C -1.268 175.900 177.300 -0.221 0.000 1.220 147 P CA -0.382 62.682 63.100 -0.060 0.000 0.768 147 P CB 0.372 32.037 31.700 -0.059 0.000 0.848 148 N N 4.375 122.802 118.700 -0.455 0.000 2.424 148 N HA 0.130 4.926 4.740 0.093 0.000 0.257 148 N C -1.957 173.100 175.510 -0.754 0.000 1.250 148 N CA -1.882 50.484 53.050 -1.140 0.000 0.946 148 N CB -1.020 36.696 38.487 -1.286 0.000 1.175 148 N HN 0.112 nan 8.380 nan 0.000 0.477 149 P HA -0.171 nan 4.420 nan 0.000 0.215 149 P C 1.066 178.210 177.300 -0.260 0.000 1.157 149 P CA 2.519 65.374 63.100 -0.409 0.000 0.874 149 P CB -0.191 31.321 31.700 -0.312 0.000 0.790 150 A N -0.372 122.294 122.820 -0.256 0.000 1.883 150 A HA -0.302 4.074 4.320 0.093 0.000 0.217 150 A C 2.271 179.770 177.584 -0.141 0.000 1.186 150 A CA 1.993 53.934 52.037 -0.160 0.000 0.624 150 A CB -1.486 17.431 19.000 -0.139 0.000 0.822 150 A HN 0.215 nan 8.150 nan 0.000 0.444 151 Q N -0.563 119.132 119.800 -0.175 0.000 2.084 151 Q HA -0.104 4.292 4.340 0.093 0.000 0.202 151 Q C 2.500 178.436 176.000 -0.106 0.000 0.978 151 Q CA 1.644 57.370 55.803 -0.129 0.000 0.844 151 Q CB -0.199 28.458 28.738 -0.136 0.000 0.898 151 Q HN 0.642 nan 8.270 nan 0.000 0.426 152 S N 0.507 116.130 115.700 -0.128 0.000 2.356 152 S HA -0.132 4.394 4.470 0.093 0.000 0.223 152 S C 1.747 176.311 174.600 -0.061 0.000 1.032 152 S CA 1.037 59.186 58.200 -0.085 0.000 1.005 152 S CB -0.036 63.110 63.200 -0.090 0.000 0.867 152 S HN 0.246 nan 8.310 nan 0.000 0.449 153 K N 1.732 122.090 120.400 -0.069 0.000 2.026 153 K HA 0.051 4.427 4.320 0.093 0.000 0.208 153 K C 2.325 178.900 176.600 -0.041 0.000 1.048 153 K CA 1.231 57.489 56.287 -0.048 0.000 0.929 153 K CB -0.806 31.664 32.500 -0.050 0.000 0.713 153 K HN 0.370 nan 8.250 nan 0.000 0.439 154 A N 1.650 124.440 122.820 -0.050 0.000 1.978 154 A HA -0.179 4.197 4.320 0.093 0.000 0.220 154 A C 1.590 179.154 177.584 -0.034 0.000 1.170 154 A CA 1.742 53.755 52.037 -0.040 0.000 0.636 154 A CB -0.640 18.333 19.000 -0.046 0.000 0.810 154 A HN 0.413 nan 8.150 nan 0.000 0.448 155 N N -1.211 117.467 118.700 -0.036 0.000 2.370 155 N HA 0.324 5.120 4.740 0.093 0.000 0.198 155 N C 0.880 176.377 175.510 -0.021 0.000 1.156 155 N CA 0.743 53.776 53.050 -0.029 0.000 0.839 155 N CB 0.268 38.736 38.487 -0.032 0.000 0.989 155 N HN 0.586 nan 8.380 nan 0.000 0.468 156 G N 0.102 108.890 108.800 -0.020 0.000 2.143 156 G HA2 -0.259 3.757 3.960 0.093 0.000 0.249 156 G HA3 -0.259 3.757 3.960 0.093 0.000 0.249 156 G C -0.098 174.798 174.900 -0.006 0.000 0.981 156 G CA -0.124 44.969 45.100 -0.012 0.000 0.665 156 G HN 0.109 nan 8.290 nan 0.000 0.528 157 K N 0.255 120.650 120.400 -0.008 0.000 2.144 157 K HA 0.398 4.774 4.320 0.093 0.000 0.270 157 K C -1.199 175.404 176.600 0.007 0.000 1.005 157 K CA -1.599 54.690 56.287 0.004 0.000 0.932 157 K CB 1.664 34.168 32.500 0.006 0.000 1.021 157 K HN 0.022 nan 8.250 nan 0.000 0.462 158 P HA -0.077 nan 4.420 nan 0.000 0.223 158 P C -0.482 176.830 177.300 0.020 0.000 1.151 158 P CA 0.997 64.108 63.100 0.019 0.000 0.787 158 P CB 0.458 32.174 31.700 0.027 0.000 0.788 159 N N -0.628 118.089 118.700 0.028 0.000 2.287 159 N HA 0.360 5.156 4.740 0.093 0.000 0.289 159 N C -0.182 175.337 175.510 0.015 0.000 1.066 159 N CA -0.427 52.640 53.050 0.029 0.000 0.841 159 N CB 2.470 40.995 38.487 0.062 0.000 1.599 159 N HN -0.118 nan 8.380 nan 0.000 0.476 160 G N 0.579 109.371 108.800 -0.014 0.000 2.477 160 G HA2 0.555 4.571 3.960 0.093 0.000 0.304 160 G HA3 0.555 4.571 3.960 0.093 0.000 0.304 160 G C 0.117 175.008 174.900 -0.014 0.000 1.175 160 G CA -0.550 44.520 45.100 -0.051 0.000 0.907 160 G HN 0.394 nan 8.290 nan 0.000 0.509 161 L N 0.651 121.872 121.223 -0.004 0.000 2.461 161 L HA 0.269 4.665 4.340 0.093 0.000 0.272 161 L C 1.533 178.487 176.870 0.141 0.000 1.197 161 L CA -0.443 54.431 54.840 0.056 0.000 0.836 161 L CB 0.833 43.000 42.059 0.180 0.000 1.105 161 L HN 0.711 nan 8.230 nan 0.000 0.477 162 T N -1.371 113.216 114.554 0.055 0.000 2.847 162 T HA 0.324 4.730 4.350 0.093 0.000 0.279 162 T C 1.295 176.070 174.700 0.125 0.000 0.984 162 T CA -0.674 61.488 62.100 0.103 0.000 0.988 162 T CB 0.983 69.856 68.868 0.007 0.000 1.040 162 T HN 0.420 nan 8.240 nan 0.000 0.528 163 I N 1.066 121.679 120.570 0.071 0.000 2.208 163 I HA -0.169 4.056 4.170 0.093 0.000 0.245 163 I C 2.774 178.826 176.117 -0.109 0.000 1.097 163 I CA 1.656 62.885 61.300 -0.119 0.000 1.363 163 I CB -0.511 37.419 38.000 -0.117 0.000 1.051 163 I HN 0.744 nan 8.210 nan 0.000 0.413 164 N N 0.644 119.312 118.700 -0.054 0.000 2.120 164 N HA -0.235 4.561 4.740 0.093 0.000 0.188 164 N C 1.874 177.365 175.510 -0.032 0.000 1.024 164 N CA 1.549 54.579 53.050 -0.034 0.000 0.852 164 N CB -0.034 38.447 38.487 -0.011 0.000 1.003 164 N HN 0.310 nan 8.380 nan 0.000 0.424 165 Q N -0.946 118.794 119.800 -0.101 0.000 2.096 165 Q HA -0.070 4.325 4.340 0.093 0.000 0.204 165 Q C 2.093 178.057 176.000 -0.060 0.000 0.982 165 Q CA 1.561 57.232 55.803 -0.221 0.000 0.850 165 Q CB -0.409 27.930 28.738 -0.666 0.000 0.901 165 Q HN 0.528 nan 8.270 nan 0.000 0.422 166 G N 0.285 109.069 108.800 -0.027 0.000 2.403 166 G HA2 -0.159 3.857 3.960 0.093 0.000 0.216 166 G HA3 -0.159 3.857 3.960 0.093 0.000 0.216 166 G C 1.448 176.343 174.900 -0.009 0.000 1.154 166 G CA 0.671 45.782 45.100 0.019 0.000 0.784 166 G HN 0.413 nan 8.290 nan 0.000 0.538 167 A N 0.487 123.273 122.820 -0.056 0.000 2.015 167 A HA 0.089 4.465 4.320 0.093 0.000 0.219 167 A C 2.314 179.929 177.584 0.052 0.000 1.163 167 A CA 2.296 54.311 52.037 -0.036 0.000 0.646 167 A CB -0.463 18.499 19.000 -0.063 0.000 0.806 167 A HN 0.552 nan 8.150 nan 0.000 0.448 168 T N -3.867 110.736 114.554 0.081 0.000 3.132 168 T HA 0.343 4.748 4.350 0.093 0.000 0.274 168 T C 1.220 176.007 174.700 0.146 0.000 1.011 168 T CA 0.197 62.378 62.100 0.135 0.000 0.899 168 T CB -0.207 68.764 68.868 0.172 0.000 1.089 168 T HN 0.254 nan 8.240 nan 0.000 0.543 169 I N 2.206 122.851 120.570 0.126 0.000 2.676 169 I HA -0.081 4.144 4.170 0.093 0.000 0.259 169 I C 2.310 178.464 176.117 0.062 0.000 1.194 169 I CA 1.193 62.566 61.300 0.121 0.000 1.473 169 I CB 0.177 38.267 38.000 0.151 0.000 1.096 169 I HN 0.471 nan 8.210 nan 0.000 0.443 170 S N -1.380 114.366 115.700 0.076 0.000 2.501 170 S HA 0.067 4.593 4.470 0.093 0.000 0.220 170 S C 1.421 176.067 174.600 0.075 0.000 0.997 170 S CA 0.394 58.630 58.200 0.059 0.000 0.919 170 S CB 0.204 63.443 63.200 0.065 0.000 0.778 170 S HN 0.230 nan 8.310 nan 0.000 0.523 171 V N 1.869 121.848 119.914 0.108 0.000 2.735 171 V HA 0.137 4.313 4.120 0.093 0.000 0.234 171 V C 2.148 178.334 176.094 0.154 0.000 1.121 171 V CA 0.844 63.233 62.300 0.150 0.000 1.160 171 V CB -0.694 31.240 31.823 0.185 0.000 0.908 171 V HN 0.347 nan 8.190 nan 0.000 0.495 172 N N 0.575 119.371 118.700 0.160 0.000 2.171 172 N HA -0.042 4.754 4.740 0.093 0.000 0.184 172 N C -0.773 174.756 175.510 0.031 0.000 1.021 172 N CA 1.468 54.638 53.050 0.200 0.000 0.854 172 N CB -1.431 37.280 38.487 0.373 0.000 0.994 172 N HN 0.374 nan 8.380 nan 0.000 0.426 173 P HA -0.024 nan 4.420 nan 0.000 0.216 173 P C 1.609 178.833 177.300 -0.128 0.000 1.153 173 P CA 0.856 63.658 63.100 -0.496 0.000 0.844 173 P CB -0.008 31.313 31.700 -0.632 0.000 0.787 174 L N -1.425 119.772 121.223 -0.043 0.000 2.083 174 L HA -0.135 4.261 4.340 0.093 0.000 0.209 174 L C 2.307 179.250 176.870 0.123 0.000 1.083 174 L CA 1.748 56.615 54.840 0.045 0.000 0.752 174 L CB -1.911 40.175 42.059 0.044 0.000 0.899 174 L HN 0.033 nan 8.230 nan 0.000 0.433 175 T N 0.339 114.966 114.554 0.122 0.000 2.684 175 T HA -0.188 4.218 4.350 0.093 0.000 0.267 175 T C 2.063 176.631 174.700 -0.219 0.000 1.036 175 T CA 1.603 63.743 62.100 0.066 0.000 1.148 175 T CB -0.198 68.751 68.868 0.135 0.000 0.863 175 T HN 0.463 nan 8.240 nan 0.000 0.436 176 A N 0.172 122.928 122.820 -0.107 0.000 1.873 176 A HA -0.066 4.309 4.320 0.093 0.000 0.215 176 A C 2.095 179.625 177.584 -0.089 0.000 1.186 176 A CA 1.497 53.454 52.037 -0.133 0.000 0.616 176 A CB -1.076 17.948 19.000 0.040 0.000 0.823 176 A HN 0.584 nan 8.150 nan 0.000 0.442 177 Y N 0.444 120.702 120.300 -0.070 0.000 2.128 177 Y HA -0.205 4.401 4.550 0.094 0.000 0.284 177 Y C 2.052 177.945 175.900 -0.012 0.000 1.154 177 Y CA 2.109 60.202 58.100 -0.012 0.000 1.149 177 Y CB -0.254 38.206 38.460 0.001 0.000 0.976 177 Y HN 0.226 nan 8.280 nan 0.000 0.505 178 L N -0.807 120.491 121.223 0.125 0.000 2.056 178 L HA -0.271 4.125 4.340 0.093 0.000 0.207 178 L C 2.560 179.500 176.870 0.116 0.000 1.078 178 L CA 1.481 56.410 54.840 0.149 0.000 0.749 178 L CB -0.521 41.718 42.059 0.300 0.000 0.901 178 L HN 0.310 nan 8.230 nan 0.000 0.433 179 M N -0.588 118.866 119.600 -0.243 0.000 2.108 179 M HA -0.251 4.285 4.480 0.093 0.000 0.261 179 M C 2.213 178.453 176.300 -0.100 0.000 1.066 179 M CA 1.823 56.956 55.300 -0.278 0.000 1.107 179 M CB -0.340 31.873 32.600 -0.644 0.000 1.356 179 M HN 0.265 nan 8.290 nan 0.000 0.406 180 L N -0.838 120.265 121.223 -0.199 0.000 2.313 180 L HA -0.099 4.297 4.340 0.093 0.000 0.214 180 L C 2.318 179.148 176.870 -0.067 0.000 1.119 180 L CA 1.353 56.074 54.840 -0.197 0.000 0.809 180 L CB -0.525 41.393 42.059 -0.235 0.000 0.933 180 L HN 0.462 nan 8.230 nan 0.000 0.449 181 T N -7.079 107.431 114.554 -0.074 0.000 2.959 181 T HA -0.020 4.385 4.350 0.093 0.000 0.254 181 T C 1.468 176.194 174.700 0.043 0.000 1.003 181 T CA -0.089 61.989 62.100 -0.036 0.000 0.950 181 T CB -0.087 68.658 68.868 -0.206 0.000 1.090 181 T HN 0.135 nan 8.240 nan 0.000 0.503 182 H N -0.363 118.673 119.070 -0.056 0.000 2.553 182 H HA 0.403 5.015 4.556 0.094 0.000 0.265 182 H C 0.541 175.579 175.328 -0.484 0.000 0.964 182 H CA 0.070 55.968 56.048 -0.250 0.000 1.156 182 H CB 0.119 29.688 29.762 -0.323 0.000 1.411 182 H HN 0.483 nan 8.280 nan 0.000 0.558 183 Y N -2.104 118.174 120.300 -0.037 0.000 2.769 183 Y HA 0.285 4.890 4.550 0.092 0.000 0.266 183 Y C 0.097 175.953 175.900 -0.074 0.000 1.091 183 Y CA 0.380 58.439 58.100 -0.068 0.000 1.272 183 Y CB 0.901 39.359 38.460 -0.004 0.000 1.469 183 Y HN -0.009 nan 8.280 nan 0.000 0.475 184 V N 1.191 121.151 119.914 0.076 0.000 2.789 184 V HA 0.419 4.594 4.120 0.093 0.000 0.311 184 V C -1.151 174.911 176.094 -0.052 0.000 1.073 184 V CA -1.160 61.141 62.300 0.002 0.000 0.921 184 V CB 1.955 33.781 31.823 0.005 0.000 1.009 184 V HN 0.149 nan 8.190 nan 0.000 0.426 185 K N 6.493 126.859 120.400 -0.056 0.000 2.273 185 K HA 0.482 4.858 4.320 0.093 0.000 0.287 185 K C -1.002 175.523 176.600 -0.126 0.000 1.089 185 K CA -0.420 55.826 56.287 -0.068 0.000 0.909 185 K CB 0.446 32.931 32.500 -0.024 0.000 1.123 185 K HN 0.737 nan 8.250 nan 0.000 0.473 186 L N 4.247 125.292 121.223 -0.296 0.000 2.290 186 L HA 0.170 4.566 4.340 0.093 0.000 0.284 186 L C 0.254 176.995 176.870 -0.216 0.000 1.078 186 L CA -0.582 54.007 54.840 -0.420 0.000 0.815 186 L CB 1.427 42.852 42.059 -1.056 0.000 1.162 186 L HN 0.652 nan 8.230 nan 0.000 0.435 187 T N 5.100 119.613 114.554 -0.068 0.000 2.784 187 T HA 0.116 4.521 4.350 0.093 0.000 0.291 187 T C -2.234 172.530 174.700 0.106 0.000 0.942 187 T CA -0.769 61.352 62.100 0.036 0.000 1.161 187 T CB 0.251 69.141 68.868 0.036 0.000 0.885 187 T HN 0.311 nan 8.240 nan 0.000 0.534 188 P HA 0.155 nan 4.420 nan 0.000 0.264 188 P C 1.086 178.449 177.300 0.104 0.000 1.183 188 P CA 0.779 64.009 63.100 0.217 0.000 0.763 188 P CB 0.295 32.089 31.700 0.157 0.000 0.807 189 G N 2.289 111.131 108.800 0.071 0.000 2.179 189 G HA2 -0.308 3.707 3.960 0.093 0.000 0.260 189 G HA3 -0.308 3.707 3.960 0.093 0.000 0.260 189 G C 0.828 175.723 174.900 -0.008 0.000 0.977 189 G CA 0.708 45.814 45.100 0.010 0.000 0.641 189 G HN 0.564 nan 8.290 nan 0.000 0.533 190 K N -1.038 119.363 120.400 0.002 0.000 2.735 190 K HA 0.130 4.506 4.320 0.093 0.000 0.197 190 K C -0.013 176.603 176.600 0.026 0.000 1.468 190 K CA -0.072 56.232 56.287 0.028 0.000 1.109 190 K CB 0.481 33.021 32.500 0.067 0.000 1.732 190 K HN 0.203 nan 8.250 nan 0.000 0.541 191 D N -0.155 120.258 120.400 0.021 0.000 2.377 191 D HA 0.155 4.850 4.640 0.093 0.000 0.245 191 D C -0.659 175.635 176.300 -0.010 0.000 1.196 191 D CA 0.243 54.299 54.000 0.092 0.000 0.962 191 D CB 0.566 41.378 40.800 0.021 0.000 1.127 191 D HN -0.042 nan 8.370 nan 0.000 0.471 192 W N 0.377 121.695 121.300 0.030 0.000 2.819 192 W HA 0.419 5.135 4.660 0.094 0.000 0.337 192 W C -0.386 176.199 176.519 0.111 0.000 1.077 192 W CA -0.984 56.385 57.345 0.040 0.000 1.226 192 W CB 0.747 30.223 29.460 0.027 0.000 1.419 192 W HN 0.185 nan 8.180 nan 0.000 0.502 193 F N 1.691 121.779 119.950 0.229 0.000 2.523 193 F HA 0.875 5.458 4.527 0.093 0.000 0.329 193 F C -1.027 174.918 175.800 0.243 0.000 1.061 193 F CA -1.750 56.358 58.000 0.180 0.000 0.967 193 F CB 1.343 40.401 39.000 0.096 0.000 1.218 193 F HN 0.265 nan 8.300 nan 0.000 0.480 194 I N 2.255 123.027 120.570 0.338 0.000 2.545 194 I HA 0.402 4.628 4.170 0.093 0.000 0.292 194 I C -1.622 174.685 176.117 0.317 0.000 1.040 194 I CA -0.611 60.823 61.300 0.224 0.000 1.068 194 I CB 2.015 40.126 38.000 0.184 0.000 1.251 194 I HN 0.972 nan 8.210 nan 0.000 0.424 195 Q N 4.713 124.678 119.800 0.274 0.000 2.389 195 Q HA 0.494 4.889 4.340 0.093 0.000 0.277 195 Q C -1.688 174.431 176.000 0.199 0.000 1.082 195 Q CA -1.024 54.951 55.803 0.286 0.000 0.810 195 Q CB 2.018 30.978 28.738 0.369 0.000 1.374 195 Q HN 0.695 nan 8.270 nan 0.000 0.422 196 N N 0.046 118.852 118.700 0.178 0.000 2.491 196 N HA 0.478 5.274 4.740 0.093 0.000 0.279 196 N C 0.507 176.098 175.510 0.136 0.000 1.236 196 N CA 0.059 53.186 53.050 0.127 0.000 0.982 196 N CB 0.370 38.910 38.487 0.088 0.000 1.194 196 N HN 1.025 nan 8.380 nan 0.000 0.582 197 G N -2.099 106.758 108.800 0.095 0.000 2.323 197 G HA2 -0.184 3.831 3.960 0.093 0.000 0.292 197 G HA3 -0.184 3.831 3.960 0.093 0.000 0.292 197 G C 0.946 175.916 174.900 0.117 0.000 1.040 197 G CA 0.621 45.778 45.100 0.095 0.000 0.942 197 G HN 1.037 nan 8.290 nan 0.000 0.506 198 G N -0.220 108.642 108.800 0.102 0.000 2.475 198 G HA2 -0.048 3.968 3.960 0.093 0.000 0.220 198 G HA3 -0.048 3.968 3.960 0.093 0.000 0.220 198 G C 1.718 176.662 174.900 0.072 0.000 1.125 198 G CA 1.963 47.121 45.100 0.096 0.000 0.755 198 G HN 1.563 nan 8.290 nan 0.000 0.565 199 T N -1.104 113.484 114.554 0.056 0.000 3.086 199 T HA 0.311 4.717 4.350 0.093 0.000 0.250 199 T C 1.337 176.060 174.700 0.039 0.000 1.074 199 T CA 0.509 62.630 62.100 0.035 0.000 0.988 199 T CB -0.078 68.804 68.868 0.024 0.000 0.988 199 T HN 0.351 nan 8.240 nan 0.000 0.530 200 S N 0.632 116.374 115.700 0.069 0.000 2.596 200 S HA 0.620 5.145 4.470 0.093 0.000 0.260 200 S C 1.860 176.498 174.600 0.065 0.000 1.336 200 S CA -0.293 57.958 58.200 0.086 0.000 0.993 200 S CB 0.799 64.083 63.200 0.139 0.000 0.923 200 S HN 0.418 nan 8.310 nan 0.000 0.567 201 A N 1.305 124.171 122.820 0.076 0.000 1.883 201 A HA -0.037 4.339 4.320 0.093 0.000 0.217 201 A C 2.240 179.862 177.584 0.063 0.000 1.186 201 A CA 1.877 53.927 52.037 0.022 0.000 0.624 201 A CB -1.487 17.598 19.000 0.142 0.000 0.822 201 A HN 0.838 nan 8.150 nan 0.000 0.444 202 V N -0.040 120.017 119.914 0.238 0.000 2.343 202 V HA -0.187 3.989 4.120 0.093 0.000 0.247 202 V C 2.831 179.040 176.094 0.192 0.000 1.051 202 V CA 1.940 64.404 62.300 0.273 0.000 1.036 202 V CB -1.548 30.413 31.823 0.229 0.000 0.654 202 V HN 0.641 nan 8.190 nan 0.000 0.451 203 G N -0.069 108.841 108.800 0.183 0.000 2.476 203 G HA2 -0.295 3.721 3.960 0.093 0.000 0.218 203 G HA3 -0.295 3.721 3.960 0.093 0.000 0.218 203 G C 1.667 176.634 174.900 0.111 0.000 1.164 203 G CA 1.131 46.330 45.100 0.166 0.000 0.768 203 G HN 0.489 nan 8.290 nan 0.000 0.560 204 K N -0.645 119.764 120.400 0.016 0.000 2.097 204 K HA 0.003 4.379 4.320 0.093 0.000 0.205 204 K C 2.225 178.790 176.600 -0.058 0.000 1.050 204 K CA 0.962 57.213 56.287 -0.060 0.000 0.938 204 K CB -0.290 32.112 32.500 -0.163 0.000 0.718 204 K HN 0.511 nan 8.250 nan 0.000 0.442 205 Y N 0.647 120.993 120.300 0.075 0.000 2.181 205 Y HA -0.252 4.352 4.550 0.090 0.000 0.288 205 Y C 2.529 178.458 175.900 0.049 0.000 1.146 205 Y CA 0.750 58.884 58.100 0.058 0.000 1.164 205 Y CB -0.183 38.320 38.460 0.071 0.000 0.982 205 Y HN 0.109 nan 8.280 nan 0.000 0.515 206 A N -0.485 122.460 122.820 0.208 0.000 1.930 206 A HA -0.180 4.196 4.320 0.093 0.000 0.217 206 A C 2.339 180.082 177.584 0.264 0.000 1.175 206 A CA 1.863 53.991 52.037 0.151 0.000 0.627 206 A CB -0.917 18.143 19.000 0.099 0.000 0.815 206 A HN 0.385 nan 8.150 nan 0.000 0.443 207 S N -0.109 115.734 115.700 0.239 0.000 2.359 207 S HA -0.239 4.287 4.470 0.093 0.000 0.224 207 S C 2.120 176.764 174.600 0.074 0.000 1.035 207 S CA 1.703 60.007 58.200 0.173 0.000 1.018 207 S CB -0.373 62.875 63.200 0.081 0.000 0.876 207 S HN 0.716 nan 8.310 nan 0.000 0.448 208 Q N 0.378 120.197 119.800 0.033 0.000 2.050 208 Q HA -0.029 4.367 4.340 0.093 0.000 0.202 208 Q C 2.213 178.125 176.000 -0.147 0.000 0.980 208 Q CA 1.278 57.045 55.803 -0.061 0.000 0.840 208 Q CB -0.391 28.322 28.738 -0.041 0.000 0.898 208 Q HN 0.523 nan 8.270 nan 0.000 0.424 209 I N 0.446 120.972 120.570 -0.073 0.000 2.226 209 I HA -0.214 4.012 4.170 0.093 0.000 0.245 209 I C 2.362 178.381 176.117 -0.164 0.000 1.100 209 I CA 1.166 62.394 61.300 -0.120 0.000 1.374 209 I CB -0.671 37.361 38.000 0.052 0.000 1.057 209 I HN 0.284 nan 8.210 nan 0.000 0.413 210 G N 0.875 109.686 108.800 0.019 0.000 2.440 210 G HA2 -0.313 3.703 3.960 0.093 0.000 0.218 210 G HA3 -0.313 3.703 3.960 0.093 0.000 0.218 210 G C 1.695 176.525 174.900 -0.116 0.000 1.154 210 G CA 1.011 46.163 45.100 0.087 0.000 0.767 210 G HN 0.336 nan 8.290 nan 0.000 0.552 211 K N -0.011 120.317 120.400 -0.120 0.000 2.002 211 K HA 0.026 4.402 4.320 0.093 0.000 0.209 211 K C 2.554 179.016 176.600 -0.230 0.000 1.048 211 K CA 1.011 57.200 56.287 -0.162 0.000 0.930 211 K CB -0.328 32.083 32.500 -0.148 0.000 0.714 211 K HN 0.326 nan 8.250 nan 0.000 0.438 212 L N 0.852 121.888 121.223 -0.311 0.000 2.042 212 L HA -0.184 4.212 4.340 0.093 0.000 0.210 212 L C 2.098 178.801 176.870 -0.278 0.000 1.076 212 L CA 1.114 55.733 54.840 -0.369 0.000 0.749 212 L CB -0.182 41.450 42.059 -0.713 0.000 0.893 212 L HN 0.267 nan 8.230 nan 0.000 0.432 213 L N -0.974 120.007 121.223 -0.403 0.000 2.592 213 L HA 0.096 4.492 4.340 0.093 0.000 0.227 213 L C 0.511 177.055 176.870 -0.544 0.000 1.127 213 L CA -0.139 54.367 54.840 -0.556 0.000 0.884 213 L CB -0.221 41.202 42.059 -1.060 0.000 1.065 213 L HN 0.367 nan 8.230 nan 0.000 0.457 214 N N 0.602 119.093 118.700 -0.349 0.000 2.783 214 N HA -0.227 4.569 4.740 0.093 0.000 0.247 214 N C -0.616 174.912 175.510 0.029 0.000 1.089 214 N CA 0.505 53.466 53.050 -0.149 0.000 0.690 214 N CB -1.549 36.897 38.487 -0.069 0.000 0.991 214 N HN 0.257 nan 8.380 nan 0.000 0.552 215 F N 0.219 120.139 119.950 -0.049 0.000 2.399 215 F HA 0.411 4.995 4.527 0.094 0.000 0.334 215 F C 1.231 176.902 175.800 -0.214 0.000 1.097 215 F CA -1.347 56.621 58.000 -0.054 0.000 1.076 215 F CB 0.799 39.888 39.000 0.147 0.000 1.162 215 F HN -0.083 nan 8.300 nan 0.000 0.495 216 N N 1.478 120.011 118.700 -0.278 0.000 2.503 216 N HA 0.300 5.096 4.740 0.093 0.000 0.267 216 N C -0.673 174.448 175.510 -0.648 0.000 1.214 216 N CA -0.075 52.489 53.050 -0.810 0.000 0.959 216 N CB 1.650 38.977 38.487 -1.933 0.000 1.142 216 N HN 0.683 nan 8.380 nan 0.000 0.455 217 S N -0.155 115.188 115.700 -0.595 0.000 2.537 217 S HA 0.617 5.143 4.470 0.093 0.000 0.270 217 S C -0.858 173.681 174.600 -0.102 0.000 1.142 217 S CA -0.931 56.932 58.200 -0.563 0.000 0.870 217 S CB 0.875 63.322 63.200 -1.256 0.000 1.112 217 S HN 0.364 nan 8.310 nan 0.000 0.466 218 I N 2.070 122.641 120.570 0.002 0.000 2.378 218 I HA 0.431 4.657 4.170 0.093 0.000 0.291 218 I C -0.189 175.952 176.117 0.040 0.000 0.992 218 I CA -0.445 60.917 61.300 0.102 0.000 1.154 218 I CB 2.053 40.190 38.000 0.227 0.000 1.315 218 I HN 0.616 nan 8.210 nan 0.000 0.448 219 S N 5.034 120.763 115.700 0.049 0.000 2.442 219 S HA 0.495 5.020 4.470 0.093 0.000 0.297 219 S C -0.241 174.412 174.600 0.088 0.000 1.131 219 S CA -0.599 57.646 58.200 0.075 0.000 1.092 219 S CB 1.638 64.872 63.200 0.057 0.000 0.998 219 S HN 0.283 nan 8.310 nan 0.000 0.478 220 V N 5.678 125.650 119.914 0.097 0.000 2.394 220 V HA 0.578 4.753 4.120 0.093 0.000 0.282 220 V C 0.128 176.259 176.094 0.061 0.000 1.031 220 V CA -0.543 61.803 62.300 0.077 0.000 0.881 220 V CB 0.602 32.472 31.823 0.079 0.000 0.982 220 V HN 0.822 nan 8.190 nan 0.000 0.451 221 I N 1.652 122.245 120.570 0.039 0.000 3.074 221 I HA 0.704 4.930 4.170 0.093 0.000 0.310 221 I C -0.239 175.887 176.117 0.014 0.000 1.153 221 I CA -1.338 59.980 61.300 0.030 0.000 0.993 221 I CB 2.150 40.166 38.000 0.026 0.000 1.237 221 I HN 0.351 nan 8.210 nan 0.000 0.443 222 R N 1.646 122.154 120.500 0.013 0.000 2.594 222 R HA 0.179 4.575 4.340 0.093 0.000 0.272 222 R C -0.541 175.757 176.300 -0.003 0.000 1.074 222 R CA -0.497 55.606 56.100 0.004 0.000 1.105 222 R CB 0.355 30.659 30.300 0.008 0.000 1.008 222 R HN 0.582 nan 8.270 nan 0.000 0.472 223 D N 1.785 122.179 120.400 -0.011 0.000 2.382 223 D HA 0.049 4.745 4.640 0.093 0.000 0.240 223 D C -0.195 176.101 176.300 -0.008 0.000 1.146 223 D CA 0.354 54.346 54.000 -0.014 0.000 0.897 223 D CB 0.696 41.483 40.800 -0.021 0.000 1.197 223 D HN 0.433 nan 8.370 nan 0.000 0.432 224 R N 1.397 121.893 120.500 -0.007 0.000 2.716 224 R HA 0.328 4.724 4.340 0.093 0.000 0.271 224 R C -2.457 173.840 176.300 -0.005 0.000 1.028 224 R CA -1.286 54.812 56.100 -0.004 0.000 0.883 224 R CB 0.007 30.306 30.300 -0.001 0.000 1.250 224 R HN 0.085 nan 8.270 nan 0.000 0.465 225 P HA -0.161 nan 4.420 nan 0.000 0.216 225 P C 0.298 177.596 177.300 -0.003 0.000 1.150 225 P CA 1.476 64.574 63.100 -0.003 0.000 0.843 225 P CB 0.026 31.724 31.700 -0.003 0.000 0.787 226 N N -0.189 118.509 118.700 -0.003 0.000 2.575 226 N HA 0.016 4.812 4.740 0.093 0.000 0.275 226 N C 1.059 176.567 175.510 -0.002 0.000 1.202 226 N CA -0.235 52.814 53.050 -0.002 0.000 0.945 226 N CB -0.710 37.776 38.487 -0.002 0.000 1.247 226 N HN 0.020 nan 8.380 nan 0.000 0.510 227 L N 1.526 122.747 121.223 -0.003 0.000 2.043 227 L HA -0.243 4.153 4.340 0.093 0.000 0.212 227 L C 1.819 178.688 176.870 -0.002 0.000 1.075 227 L CA 2.200 57.038 54.840 -0.003 0.000 0.752 227 L CB -0.570 41.485 42.059 -0.007 0.000 0.891 227 L HN 0.308 nan 8.230 nan 0.000 0.432 228 D N -0.821 119.579 120.400 -0.001 0.000 2.133 228 D HA -0.327 4.368 4.640 0.093 0.000 0.195 228 D C 1.899 178.198 176.300 -0.001 0.000 0.997 228 D CA 1.894 55.895 54.000 0.000 0.000 0.840 228 D CB -0.568 40.233 40.800 0.002 0.000 0.947 228 D HN 0.703 nan 8.370 nan 0.000 0.452 229 E N 0.339 120.538 120.200 -0.002 0.000 2.072 229 E HA -0.105 4.301 4.350 0.093 0.000 0.190 229 E C 2.243 178.840 176.600 -0.004 0.000 0.982 229 E CA 0.701 57.099 56.400 -0.003 0.000 0.803 229 E CB 0.234 29.932 29.700 -0.003 0.000 0.755 229 E HN 0.156 nan 8.360 nan 0.000 0.453 230 V N 0.432 120.344 119.914 -0.003 0.000 2.323 230 V HA -0.203 3.973 4.120 0.093 0.000 0.244 230 V C 2.401 178.493 176.094 -0.004 0.000 1.041 230 V CA 1.197 63.496 62.300 -0.003 0.000 1.025 230 V CB -0.219 31.604 31.823 0.000 0.000 0.656 230 V HN 0.187 nan 8.190 nan 0.000 0.451 231 V N 0.523 120.435 119.914 -0.003 0.000 2.287 231 V HA -0.303 3.873 4.120 0.093 0.000 0.248 231 V C 2.750 178.837 176.094 -0.011 0.000 1.053 231 V CA 2.260 64.557 62.300 -0.005 0.000 1.027 231 V CB -1.123 30.699 31.823 -0.001 0.000 0.646 231 V HN 0.565 nan 8.190 nan 0.000 0.447 232 A N -0.930 121.884 122.820 -0.010 0.000 1.902 232 A HA -0.219 4.157 4.320 0.093 0.000 0.217 232 A C 2.492 180.066 177.584 -0.017 0.000 1.181 232 A CA 2.252 54.281 52.037 -0.014 0.000 0.623 232 A CB -0.723 18.270 19.000 -0.011 0.000 0.818 232 A HN 0.492 nan 8.150 nan 0.000 0.443 233 S N -0.303 115.389 115.700 -0.014 0.000 2.368 233 S HA -0.087 4.439 4.470 0.093 0.000 0.225 233 S C 1.814 176.403 174.600 -0.018 0.000 1.030 233 S CA 1.477 59.668 58.200 -0.015 0.000 0.999 233 S CB -0.408 62.785 63.200 -0.012 0.000 0.844 233 S HN 0.523 nan 8.310 nan 0.000 0.459 234 L N 0.857 122.070 121.223 -0.016 0.000 2.109 234 L HA -0.050 4.346 4.340 0.093 0.000 0.207 234 L C 2.361 179.215 176.870 -0.027 0.000 1.086 234 L CA 1.068 55.899 54.840 -0.015 0.000 0.760 234 L CB -0.420 41.636 42.059 -0.004 0.000 0.910 234 L HN 0.233 nan 8.230 nan 0.000 0.437 235 K N -0.091 120.289 120.400 -0.033 0.000 2.097 235 K HA -0.207 4.169 4.320 0.093 0.000 0.205 235 K C 2.010 178.581 176.600 -0.049 0.000 1.050 235 K CA 1.146 57.404 56.287 -0.048 0.000 0.938 235 K CB -0.010 32.460 32.500 -0.050 0.000 0.718 235 K HN 0.083 nan 8.250 nan 0.000 0.442 236 E N 1.610 121.787 120.200 -0.038 0.000 2.106 236 E HA -0.118 4.288 4.350 0.093 0.000 0.192 236 E C 1.773 178.347 176.600 -0.044 0.000 0.984 236 E CA 1.075 57.452 56.400 -0.038 0.000 0.806 236 E CB -0.202 29.481 29.700 -0.029 0.000 0.750 236 E HN 0.197 nan 8.360 nan 0.000 0.458 237 L N -1.465 119.735 121.223 -0.039 0.000 2.083 237 L HA 0.017 4.413 4.340 0.093 0.000 0.209 237 L C 1.689 178.530 176.870 -0.050 0.000 1.083 237 L CA 1.247 56.063 54.840 -0.040 0.000 0.752 237 L CB -0.145 41.897 42.059 -0.029 0.000 0.899 237 L HN 0.500 nan 8.230 nan 0.000 0.433 238 G N -1.796 106.974 108.800 -0.050 0.000 2.870 238 G HA2 -0.028 3.988 3.960 0.093 0.000 0.216 238 G HA3 -0.028 3.988 3.960 0.093 0.000 0.216 238 G C 0.212 175.069 174.900 -0.072 0.000 0.973 238 G CA -0.225 44.836 45.100 -0.065 0.000 0.807 238 G HN 0.370 nan 8.290 nan 0.000 0.573 239 A N 0.702 123.486 122.820 -0.060 0.000 2.511 239 A HA 0.586 4.962 4.320 0.093 0.000 0.242 239 A C 1.547 179.057 177.584 -0.123 0.000 1.069 239 A CA 1.485 53.469 52.037 -0.088 0.000 0.763 239 A CB 0.308 19.278 19.000 -0.050 0.000 1.001 239 A HN 0.543 nan 8.150 nan 0.000 0.498 240 T N 1.656 116.107 114.554 -0.172 0.000 2.851 240 T HA 0.021 4.427 4.350 0.093 0.000 0.262 240 T C 0.646 175.235 174.700 -0.185 0.000 1.043 240 T CA 1.148 63.131 62.100 -0.196 0.000 1.140 240 T CB -0.026 68.651 68.868 -0.317 0.000 0.872 240 T HN 0.715 nan 8.240 nan 0.000 0.446 241 Q N 0.369 120.078 119.800 -0.151 0.000 2.397 241 Q HA 0.619 5.015 4.340 0.093 0.000 0.275 241 Q C -1.487 174.475 176.000 -0.063 0.000 1.090 241 Q CA -0.507 55.156 55.803 -0.234 0.000 0.809 241 Q CB 3.110 31.488 28.738 -0.601 0.000 1.362 241 Q HN 0.073 nan 8.270 nan 0.000 0.431 242 V N 3.269 123.171 119.914 -0.020 0.000 2.531 242 V HA 0.599 4.774 4.120 0.093 0.000 0.301 242 V C -0.084 176.060 176.094 0.083 0.000 1.034 242 V CA -0.727 61.595 62.300 0.036 0.000 0.865 242 V CB 1.723 33.553 31.823 0.012 0.000 0.995 242 V HN 0.725 nan 8.190 nan 0.000 0.424 243 I N 1.516 122.143 120.570 0.095 0.000 2.846 243 I HA 0.869 5.095 4.170 0.093 0.000 0.307 243 I C 0.378 176.488 176.117 -0.013 0.000 1.053 243 I CA -0.531 60.794 61.300 0.042 0.000 1.050 243 I CB 2.571 40.633 38.000 0.102 0.000 1.239 243 I HN 0.640 nan 8.210 nan 0.000 0.439 244 T N -0.479 114.026 114.554 -0.081 0.000 2.816 244 T HA 0.278 4.684 4.350 0.093 0.000 0.282 244 T C 0.814 175.481 174.700 -0.054 0.000 0.993 244 T CA -0.416 61.648 62.100 -0.061 0.000 0.994 244 T CB 1.265 70.084 68.868 -0.082 0.000 1.025 244 T HN 0.699 nan 8.240 nan 0.000 0.529 245 E N 0.623 120.805 120.200 -0.030 0.000 2.153 245 E HA -0.136 4.270 4.350 0.093 0.000 0.194 245 E C 1.694 178.271 176.600 -0.038 0.000 0.988 245 E CA 1.130 57.518 56.400 -0.020 0.000 0.811 245 E CB -0.213 29.484 29.700 -0.006 0.000 0.746 245 E HN 0.653 nan 8.360 nan 0.000 0.466 246 D N 0.905 121.271 120.400 -0.057 0.000 2.117 246 D HA -0.154 4.542 4.640 0.093 0.000 0.197 246 D C 1.991 178.231 176.300 -0.099 0.000 0.987 246 D CA 0.954 54.915 54.000 -0.066 0.000 0.829 246 D CB -0.158 40.602 40.800 -0.067 0.000 0.961 246 D HN 0.298 nan 8.370 nan 0.000 0.460 247 Q N 0.233 119.922 119.800 -0.185 0.000 2.119 247 Q HA -0.139 4.257 4.340 0.093 0.000 0.201 247 Q C 1.934 177.877 176.000 -0.096 0.000 0.972 247 Q CA 0.835 56.446 55.803 -0.320 0.000 0.847 247 Q CB -0.092 28.187 28.738 -0.764 0.000 0.903 247 Q HN 0.128 nan 8.270 nan 0.000 0.433 248 N N 1.063 119.737 118.700 -0.044 0.000 2.149 248 N HA -0.167 4.629 4.740 0.093 0.000 0.188 248 N C 0.819 176.337 175.510 0.014 0.000 1.019 248 N CA 1.543 54.604 53.050 0.018 0.000 0.857 248 N CB -0.120 38.379 38.487 0.019 0.000 0.997 248 N HN 0.292 nan 8.380 nan 0.000 0.426 249 N N -1.221 117.478 118.700 -0.003 0.000 2.446 249 N HA -0.027 4.769 4.740 0.093 0.000 0.179 249 N C -0.202 175.311 175.510 0.005 0.000 1.054 249 N CA -0.082 52.966 53.050 -0.003 0.000 0.905 249 N CB 0.104 38.585 38.487 -0.010 0.000 0.973 249 N HN 0.018 nan 8.380 nan 0.000 0.448 250 S N 1.078 116.790 115.700 0.020 0.000 2.481 250 S HA 0.132 4.658 4.470 0.093 0.000 0.276 250 S C 1.198 175.826 174.600 0.047 0.000 1.247 250 S CA -0.615 57.608 58.200 0.038 0.000 1.053 250 S CB 1.071 64.309 63.200 0.063 0.000 0.925 250 S HN 0.208 nan 8.310 nan 0.000 0.491 251 R N 3.455 123.966 120.500 0.019 0.000 2.091 251 R HA -0.105 4.291 4.340 0.093 0.000 0.238 251 R C 1.564 177.864 176.300 0.000 0.000 1.136 251 R CA 1.736 57.837 56.100 0.000 0.000 0.959 251 R CB -0.183 30.112 30.300 -0.008 0.000 0.856 251 R HN 0.698 nan 8.270 nan 0.000 0.437 252 E N -0.160 120.053 120.200 0.022 0.000 2.077 252 E HA -0.211 4.195 4.350 0.093 0.000 0.193 252 E C 1.690 178.301 176.600 0.018 0.000 0.989 252 E CA 1.114 57.525 56.400 0.018 0.000 0.800 252 E CB -0.305 29.420 29.700 0.043 0.000 0.746 252 E HN 0.334 nan 8.360 nan 0.000 0.452 253 F N 1.133 121.030 119.950 -0.088 0.000 2.456 253 F HA 0.047 4.630 4.527 0.093 0.000 0.298 253 F C 2.119 177.810 175.800 -0.182 0.000 1.104 253 F CA 1.021 58.946 58.000 -0.125 0.000 1.435 253 F CB -0.281 38.661 39.000 -0.098 0.000 1.078 253 F HN 0.002 nan 8.300 nan 0.000 0.546 254 G N 1.151 109.902 108.800 -0.082 0.000 2.529 254 G HA2 -0.273 3.743 3.960 0.093 0.000 0.219 254 G HA3 -0.273 3.743 3.960 0.093 0.000 0.219 254 G C -0.618 174.100 174.900 -0.303 0.000 1.177 254 G CA 0.995 46.003 45.100 -0.153 0.000 0.773 254 G HN 0.284 nan 8.290 nan 0.000 0.573 255 P HA 0.009 nan 4.420 nan 0.000 0.220 255 P C 1.910 178.925 177.300 -0.475 0.000 1.148 255 P CA 1.313 64.223 63.100 -0.317 0.000 0.803 255 P CB -0.147 31.414 31.700 -0.232 0.000 0.782 256 T N -0.486 113.650 114.554 -0.697 0.000 2.788 256 T HA -0.106 4.299 4.350 0.093 0.000 0.268 256 T C 1.697 175.591 174.700 -1.344 0.000 1.044 256 T CA 1.108 62.619 62.100 -0.982 0.000 1.139 256 T CB -0.788 67.270 68.868 -1.349 0.000 0.867 256 T HN 0.093 nan 8.240 nan 0.000 0.454 257 I N 0.533 120.373 120.570 -1.217 0.000 2.252 257 I HA -0.120 4.106 4.170 0.093 0.000 0.245 257 I C 2.569 178.325 176.117 -0.602 0.000 1.102 257 I CA 1.172 61.850 61.300 -1.037 0.000 1.385 257 I CB -0.253 37.444 38.000 -0.505 0.000 1.064 257 I HN 0.132 nan 8.210 nan 0.000 0.414 258 K N 1.078 121.206 120.400 -0.453 0.000 2.103 258 K HA -0.221 4.155 4.320 0.093 0.000 0.207 258 K C 1.956 178.390 176.600 -0.276 0.000 1.048 258 K CA 1.566 57.670 56.287 -0.304 0.000 0.930 258 K CB 0.024 32.384 32.500 -0.234 0.000 0.716 258 K HN 0.332 nan 8.250 nan 0.000 0.444 259 E N -0.544 119.459 120.200 -0.327 0.000 2.077 259 E HA -0.208 4.198 4.350 0.093 0.000 0.193 259 E C 1.829 178.377 176.600 -0.085 0.000 0.989 259 E CA 1.207 57.480 56.400 -0.213 0.000 0.800 259 E CB -0.134 29.421 29.700 -0.242 0.000 0.746 259 E HN 0.419 nan 8.360 nan 0.000 0.452 260 W N 0.764 121.933 121.300 -0.218 0.000 2.318 260 W HA -0.159 4.557 4.660 0.094 0.000 0.313 260 W C 2.115 178.467 176.519 -0.278 0.000 1.221 260 W CA 0.713 57.930 57.345 -0.214 0.000 1.266 260 W CB -1.049 28.199 29.460 -0.352 0.000 1.150 260 W HN 0.115 nan 8.180 nan 0.000 0.496 261 I N -0.016 120.369 120.570 -0.307 0.000 2.202 261 I HA -0.279 3.946 4.170 0.093 0.000 0.242 261 I C 2.547 178.635 176.117 -0.049 0.000 1.091 261 I CA 1.555 62.581 61.300 -0.457 0.000 1.368 261 I CB -0.699 36.955 38.000 -0.576 0.000 1.058 261 I HN -0.138 nan 8.210 nan 0.000 0.410 262 K N 0.505 120.871 120.400 -0.057 0.000 2.032 262 K HA -0.221 4.154 4.320 0.093 0.000 0.209 262 K C 2.195 178.829 176.600 0.056 0.000 1.048 262 K CA 1.382 57.668 56.287 -0.002 0.000 0.927 262 K CB 0.020 32.499 32.500 -0.035 0.000 0.712 262 K HN 0.244 nan 8.250 nan 0.000 0.441 263 Q N 0.102 119.948 119.800 0.076 0.000 2.291 263 Q HA -0.087 4.309 4.340 0.093 0.000 0.205 263 Q C 1.996 178.084 176.000 0.147 0.000 0.970 263 Q CA 1.448 57.312 55.803 0.103 0.000 0.876 263 Q CB 0.126 28.933 28.738 0.116 0.000 0.935 263 Q HN 0.432 nan 8.270 nan 0.000 0.455 264 S N -1.200 114.635 115.700 0.225 0.000 2.522 264 S HA 0.068 4.594 4.470 0.093 0.000 0.227 264 S C 1.604 176.319 174.600 0.192 0.000 0.986 264 S CA 0.865 59.228 58.200 0.271 0.000 0.929 264 S CB 0.049 63.573 63.200 0.541 0.000 0.769 264 S HN 0.466 nan 8.310 nan 0.000 0.529 265 G N 0.314 109.207 108.800 0.155 0.000 2.212 265 G HA2 -0.166 3.850 3.960 0.093 0.000 0.266 265 G HA3 -0.166 3.850 3.960 0.093 0.000 0.266 265 G C 0.477 175.457 174.900 0.133 0.000 0.978 265 G CA 0.258 45.428 45.100 0.116 0.000 0.632 265 G HN 1.136 nan 8.290 nan 0.000 0.537 266 G N -0.967 107.958 108.800 0.208 0.000 2.642 266 G HA2 0.683 4.699 3.960 0.093 0.000 0.291 266 G HA3 0.683 4.699 3.960 0.093 0.000 0.291 266 G C -0.492 174.548 174.900 0.233 0.000 1.345 266 G CA -0.223 45.011 45.100 0.222 0.000 1.043 266 G HN 0.422 nan 8.290 nan 0.000 0.528 267 E N -1.375 118.967 120.200 0.236 0.000 2.369 267 E HA 0.530 4.936 4.350 0.093 0.000 0.270 267 E C -0.825 175.913 176.600 0.230 0.000 0.909 267 E CA -1.030 55.471 56.400 0.169 0.000 0.775 267 E CB 2.392 32.151 29.700 0.099 0.000 1.270 267 E HN 0.548 nan 8.360 nan 0.000 0.445 268 A N 1.987 124.887 122.820 0.133 0.000 2.316 268 A HA 0.213 4.589 4.320 0.093 0.000 0.311 268 A C 0.294 177.962 177.584 0.140 0.000 1.339 268 A CA -0.102 52.035 52.037 0.166 0.000 0.960 268 A CB 0.020 19.055 19.000 0.058 0.000 1.152 268 A HN 0.571 nan 8.150 nan 0.000 0.547 269 K N 1.076 121.566 120.400 0.150 0.000 2.370 269 K HA 0.245 4.621 4.320 0.093 0.000 0.194 269 K C -0.466 176.190 176.600 0.093 0.000 1.070 269 K CA 0.223 56.569 56.287 0.099 0.000 0.998 269 K CB 0.435 32.969 32.500 0.057 0.000 0.911 269 K HN 0.535 nan 8.250 nan 0.000 0.533 270 L N 0.221 121.526 121.223 0.136 0.000 2.436 270 L HA 0.557 4.953 4.340 0.093 0.000 0.268 270 L C -1.902 175.086 176.870 0.197 0.000 0.974 270 L CA -0.747 54.166 54.840 0.122 0.000 0.826 270 L CB 1.911 44.020 42.059 0.083 0.000 1.291 270 L HN -0.047 nan 8.230 nan 0.000 0.406 271 A N 5.785 128.710 122.820 0.175 0.000 2.331 271 A HA 0.790 5.166 4.320 0.093 0.000 0.320 271 A C -1.346 176.349 177.584 0.184 0.000 1.138 271 A CA -0.525 51.639 52.037 0.212 0.000 0.790 271 A CB 0.812 19.948 19.000 0.226 0.000 1.206 271 A HN 0.690 nan 8.150 nan 0.000 0.470 272 L N 2.616 123.973 121.223 0.224 0.000 2.265 272 L HA 0.415 4.811 4.340 0.093 0.000 0.289 272 L C -0.155 176.884 176.870 0.281 0.000 1.033 272 L CA -0.647 54.338 54.840 0.242 0.000 0.814 272 L CB 1.297 43.494 42.059 0.230 0.000 1.203 272 L HN 0.804 nan 8.230 nan 0.000 0.423 273 N N 2.485 121.332 118.700 0.245 0.000 2.407 273 N HA 0.358 5.154 4.740 0.093 0.000 0.277 273 N C 0.031 175.485 175.510 -0.093 0.000 0.995 273 N CA -0.755 52.361 53.050 0.110 0.000 0.903 273 N CB 1.461 40.008 38.487 0.100 0.000 1.218 273 N HN 0.679 nan 8.380 nan 0.000 0.487 274 C N 1.538 120.718 119.300 -0.200 0.000 3.386 274 C HA 0.515 5.031 4.460 0.093 0.000 0.279 274 C C 0.782 175.669 174.990 -0.172 0.000 1.508 274 C CA -0.389 58.379 59.018 -0.417 0.000 1.801 274 C CB -1.290 26.032 27.740 -0.695 0.000 2.798 274 C HN 0.472 nan 8.230 nan 0.000 0.605 275 V N 1.089 120.959 119.914 -0.073 0.000 3.090 275 V HA 0.624 4.800 4.120 0.093 0.000 0.237 275 V C 1.715 177.805 176.094 -0.007 0.000 1.209 275 V CA 1.520 63.804 62.300 -0.026 0.000 1.209 275 V CB -0.410 31.414 31.823 0.003 0.000 0.971 275 V HN 1.082 nan 8.190 nan 0.000 0.477 276 G N -0.274 108.529 108.800 0.004 0.000 2.725 276 G HA2 0.330 4.346 3.960 0.093 0.000 0.220 276 G HA3 0.330 4.346 3.960 0.093 0.000 0.220 276 G C 0.581 175.496 174.900 0.025 0.000 1.357 276 G CA -0.375 44.737 45.100 0.020 0.000 0.866 276 G HN 1.761 nan 8.290 nan 0.000 0.548 277 G N -0.773 108.045 108.800 0.031 0.000 2.566 277 G HA2 -0.224 3.792 3.960 0.093 0.000 0.280 277 G HA3 -0.224 3.792 3.960 0.093 0.000 0.280 277 G C 1.105 176.015 174.900 0.017 0.000 1.225 277 G CA 1.191 46.307 45.100 0.026 0.000 0.966 277 G HN 1.473 nan 8.290 nan 0.000 0.560 278 K N -0.107 120.300 120.400 0.012 0.000 2.097 278 K HA -0.034 4.342 4.320 0.093 0.000 0.206 278 K C 2.994 179.596 176.600 0.005 0.000 1.049 278 K CA 1.613 57.902 56.287 0.004 0.000 0.933 278 K CB -0.374 32.127 32.500 0.002 0.000 0.717 278 K HN 0.369 nan 8.250 nan 0.000 0.442 279 S N 0.844 116.552 115.700 0.012 0.000 2.370 279 S HA -0.168 4.358 4.470 0.093 0.000 0.226 279 S C 2.082 176.696 174.600 0.024 0.000 1.033 279 S CA 2.008 60.219 58.200 0.019 0.000 1.011 279 S CB -0.248 62.967 63.200 0.024 0.000 0.852 279 S HN 0.471 nan 8.310 nan 0.000 0.457 280 S N 0.154 115.869 115.700 0.025 0.000 2.383 280 S HA -0.098 4.428 4.470 0.093 0.000 0.227 280 S C 1.932 176.531 174.600 -0.001 0.000 1.026 280 S CA 1.717 59.937 58.200 0.033 0.000 0.981 280 S CB -1.392 61.836 63.200 0.045 0.000 0.818 280 S HN 0.570 nan 8.310 nan 0.000 0.472 281 T N 2.029 116.572 114.554 -0.019 0.000 2.652 281 T HA 0.011 4.417 4.350 0.093 0.000 0.267 281 T C 2.048 176.708 174.700 -0.067 0.000 1.039 281 T CA 1.583 63.647 62.100 -0.060 0.000 1.153 281 T CB -1.310 67.534 68.868 -0.040 0.000 0.863 281 T HN 0.639 nan 8.240 nan 0.000 0.428 282 G N 2.183 110.966 108.800 -0.029 0.000 2.446 282 G HA2 -0.189 3.827 3.960 0.093 0.000 0.217 282 G HA3 -0.189 3.827 3.960 0.093 0.000 0.217 282 G C 1.618 176.512 174.900 -0.011 0.000 1.168 282 G CA 1.085 46.174 45.100 -0.018 0.000 0.771 282 G HN 0.688 nan 8.290 nan 0.000 0.551 283 I N -1.064 119.515 120.570 0.014 0.000 2.394 283 I HA 0.128 4.354 4.170 0.093 0.000 0.251 283 I C 2.767 178.897 176.117 0.022 0.000 1.136 283 I CA 1.363 62.691 61.300 0.046 0.000 1.425 283 I CB -0.399 37.657 38.000 0.094 0.000 1.079 283 I HN 0.147 nan 8.210 nan 0.000 0.425 284 A N 1.980 124.770 122.820 -0.051 0.000 1.902 284 A HA -0.140 4.236 4.320 0.093 0.000 0.217 284 A C 2.461 179.903 177.584 -0.238 0.000 1.181 284 A CA 1.465 53.377 52.037 -0.209 0.000 0.623 284 A CB -0.684 17.997 19.000 -0.532 0.000 0.818 284 A HN 0.476 nan 8.150 nan 0.000 0.443 285 R N -0.500 119.892 120.500 -0.181 0.000 2.237 285 R HA -0.050 4.346 4.340 0.093 0.000 0.219 285 R C 1.511 177.761 176.300 -0.082 0.000 1.080 285 R CA 1.295 57.311 56.100 -0.139 0.000 0.995 285 R CB -0.150 30.087 30.300 -0.105 0.000 0.875 285 R HN 0.482 nan 8.270 nan 0.000 0.462 286 K N 0.118 120.490 120.400 -0.048 0.000 2.426 286 K HA 0.128 4.504 4.320 0.093 0.000 0.193 286 K C 0.362 176.951 176.600 -0.018 0.000 1.028 286 K CA 0.106 56.371 56.287 -0.036 0.000 1.047 286 K CB 0.298 32.793 32.500 -0.008 0.000 0.821 286 K HN 0.049 nan 8.250 nan 0.000 0.513 287 L N 1.777 123.013 121.223 0.021 0.000 2.417 287 L HA 0.057 4.453 4.340 0.093 0.000 0.268 287 L C 0.335 177.230 176.870 0.041 0.000 1.158 287 L CA -0.428 54.453 54.840 0.068 0.000 0.819 287 L CB 0.426 42.582 42.059 0.162 0.000 1.112 287 L HN 0.106 nan 8.230 nan 0.000 0.458 288 N N 0.827 119.554 118.700 0.046 0.000 2.294 288 N HA 0.043 4.839 4.740 0.093 0.000 0.248 288 N C -0.223 175.328 175.510 0.068 0.000 1.300 288 N CA -0.343 52.730 53.050 0.039 0.000 0.925 288 N CB 0.192 38.702 38.487 0.039 0.000 1.188 288 N HN 0.476 nan 8.380 nan 0.000 0.512 289 N N 1.989 120.725 118.700 0.059 0.000 2.353 289 N HA -0.035 4.761 4.740 0.093 0.000 0.248 289 N C -0.325 175.230 175.510 0.075 0.000 1.240 289 N CA 0.564 53.659 53.050 0.074 0.000 0.862 289 N CB -0.209 38.316 38.487 0.062 0.000 1.086 289 N HN 0.462 nan 8.380 nan 0.000 0.453 290 N N -1.859 116.891 118.700 0.082 0.000 2.818 290 N HA -0.118 4.678 4.740 0.093 0.000 0.250 290 N C 0.213 175.746 175.510 0.039 0.000 1.108 290 N CA 1.053 54.136 53.050 0.054 0.000 0.745 290 N CB -1.633 36.879 38.487 0.043 0.000 1.104 290 N HN 0.680 nan 8.380 nan 0.000 0.557 291 G N 0.083 108.928 108.800 0.076 0.000 2.539 291 G HA2 0.511 4.527 3.960 0.093 0.000 0.258 291 G HA3 0.511 4.527 3.960 0.093 0.000 0.258 291 G C -0.138 174.689 174.900 -0.122 0.000 1.202 291 G CA -0.354 44.784 45.100 0.064 0.000 0.851 291 G HN 0.200 nan 8.290 nan 0.000 0.556 292 L N 1.229 122.388 121.223 -0.107 0.000 2.381 292 L HA 0.695 5.090 4.340 0.093 0.000 0.274 292 L C -0.260 176.533 176.870 -0.128 0.000 0.988 292 L CA -0.858 53.854 54.840 -0.213 0.000 0.824 292 L CB 1.974 43.975 42.059 -0.097 0.000 1.263 292 L HN 0.595 nan 8.230 nan 0.000 0.410 293 M N 5.732 125.200 119.600 -0.219 0.000 2.268 293 M HA 0.533 5.069 4.480 0.093 0.000 0.344 293 M C -1.823 174.469 176.300 -0.013 0.000 1.106 293 M CA -0.497 54.811 55.300 0.013 0.000 1.010 293 M CB 1.126 33.864 32.600 0.230 0.000 1.649 293 M HN 0.611 nan 8.290 nan 0.000 0.443 294 L N 4.533 125.771 121.223 0.025 0.000 2.287 294 L HA 0.445 4.841 4.340 0.093 0.000 0.287 294 L C -0.388 176.570 176.870 0.147 0.000 1.022 294 L CA -0.572 54.285 54.840 0.028 0.000 0.814 294 L CB 1.881 43.893 42.059 -0.078 0.000 1.217 294 L HN 0.696 nan 8.230 nan 0.000 0.420 295 T N 2.359 117.002 114.554 0.149 0.000 2.744 295 T HA 0.242 4.648 4.350 0.093 0.000 0.291 295 T C 0.232 175.074 174.700 0.236 0.000 0.957 295 T CA -0.027 62.163 62.100 0.151 0.000 1.002 295 T CB 0.479 69.399 68.868 0.086 0.000 0.919 295 T HN 0.563 nan 8.240 nan 0.000 0.468 296 Y N 1.263 121.643 120.300 0.134 0.000 2.527 296 Y HA 0.692 5.298 4.550 0.093 0.000 0.247 296 Y C 0.429 176.423 175.900 0.156 0.000 1.138 296 Y CA -0.662 57.566 58.100 0.212 0.000 1.228 296 Y CB 0.494 39.125 38.460 0.285 0.000 1.252 296 Y HN 0.708 nan 8.280 nan 0.000 0.531 297 G N -0.478 108.144 108.800 -0.298 0.000 2.608 297 G HA2 0.528 4.544 3.960 0.093 0.000 0.291 297 G HA3 0.528 4.544 3.960 0.093 0.000 0.291 297 G C -1.417 173.376 174.900 -0.179 0.000 1.425 297 G CA -0.508 44.443 45.100 -0.249 0.000 0.787 297 G HN 0.550 nan 8.290 nan 0.000 0.484 298 G N -0.932 107.801 108.800 -0.112 0.000 2.706 298 G HA2 0.537 4.553 3.960 0.093 0.000 0.297 298 G HA3 0.537 4.553 3.960 0.093 0.000 0.297 298 G C -0.802 174.074 174.900 -0.041 0.000 1.403 298 G CA -0.691 44.367 45.100 -0.069 0.000 0.954 298 G HN 0.609 nan 8.290 nan 0.000 0.500 299 M N 2.471 122.060 119.600 -0.017 0.000 2.589 299 M HA 0.321 4.857 4.480 0.093 0.000 0.340 299 M C 0.376 176.696 176.300 0.032 0.000 1.308 299 M CA -0.091 55.213 55.300 0.007 0.000 1.332 299 M CB -0.160 32.447 32.600 0.012 0.000 1.219 299 M HN 0.570 nan 8.290 nan 0.000 0.467 300 S N 3.630 119.346 115.700 0.027 0.000 4.516 300 S HA -0.227 4.299 4.470 0.093 0.000 0.317 300 S C 0.318 175.018 174.600 0.166 0.000 0.757 300 S CA 1.082 59.316 58.200 0.057 0.000 1.250 300 S CB -0.996 62.251 63.200 0.078 0.000 2.234 300 S HN 0.957 nan 8.310 nan 0.000 0.345 301 F N -1.022 118.923 119.950 -0.009 0.000 2.748 301 F HA -0.276 4.307 4.527 0.093 0.000 0.370 301 F C 0.929 176.725 175.800 -0.007 0.000 0.620 301 F CA 1.222 59.217 58.000 -0.008 0.000 1.233 301 F CB -0.425 38.572 39.000 -0.005 0.000 1.708 301 F HN 0.642 nan 8.300 nan 0.000 0.298 302 Q N 2.253 122.152 119.800 0.164 0.000 2.406 302 Q HA 0.220 4.616 4.340 0.093 0.000 0.242 302 Q C -1.895 174.149 176.000 0.074 0.000 1.036 302 Q CA -1.803 54.063 55.803 0.105 0.000 0.904 302 Q CB 0.968 29.746 28.738 0.065 0.000 1.244 302 Q HN 0.050 nan 8.270 nan 0.000 0.478 303 P HA 0.001 nan 4.420 nan 0.000 0.272 303 P C -0.367 176.964 177.300 0.051 0.000 1.240 303 P CA -0.267 62.868 63.100 0.058 0.000 0.791 303 P CB 0.813 32.552 31.700 0.065 0.000 0.978 304 V N 1.749 121.695 119.914 0.053 0.000 2.479 304 V HA 0.110 4.286 4.120 0.093 0.000 0.281 304 V C 0.705 176.845 176.094 0.078 0.000 1.031 304 V CA 0.751 63.092 62.300 0.068 0.000 1.038 304 V CB -0.126 31.751 31.823 0.090 0.000 0.981 304 V HN 0.577 nan 8.190 nan 0.000 0.478 305 T N 7.011 121.602 114.554 0.062 0.000 2.833 305 T HA 0.580 4.986 4.350 0.093 0.000 0.297 305 T C -0.511 174.205 174.700 0.027 0.000 1.015 305 T CA -0.280 61.851 62.100 0.051 0.000 0.963 305 T CB 0.615 69.503 68.868 0.032 0.000 0.955 305 T HN 0.304 nan 8.240 nan 0.000 0.449 306 I N 4.439 125.040 120.570 0.051 0.000 2.466 306 I HA 0.389 4.615 4.170 0.093 0.000 0.289 306 I C -2.382 173.726 176.117 -0.016 0.000 1.026 306 I CA -3.126 58.149 61.300 -0.042 0.000 1.078 306 I CB 1.420 39.404 38.000 -0.028 0.000 1.249 306 I HN 0.315 nan 8.210 nan 0.000 0.429 307 P HA 0.144 nan 4.420 nan 0.000 0.265 307 P C 1.038 178.337 177.300 -0.003 0.000 1.193 307 P CA 0.147 63.218 63.100 -0.049 0.000 0.765 307 P CB 0.645 32.293 31.700 -0.085 0.000 0.823 308 T N 0.871 115.466 114.554 0.069 0.000 2.737 308 T HA -0.182 4.224 4.350 0.093 0.000 0.269 308 T C 1.822 176.535 174.700 0.021 0.000 1.040 308 T CA 2.095 64.264 62.100 0.114 0.000 1.142 308 T CB -0.539 68.353 68.868 0.039 0.000 0.861 308 T HN 0.637 nan 8.240 nan 0.000 0.456 309 S N 1.675 117.360 115.700 -0.024 0.000 2.399 309 S HA -0.024 4.502 4.470 0.093 0.000 0.231 309 S C 2.067 176.642 174.600 -0.042 0.000 1.022 309 S CA 0.805 58.983 58.200 -0.037 0.000 0.983 309 S CB -0.777 62.527 63.200 0.173 0.000 0.803 309 S HN 0.482 nan 8.310 nan 0.000 0.480 310 L N -0.623 120.538 121.223 -0.104 0.000 2.056 310 L HA -0.068 4.328 4.340 0.093 0.000 0.207 310 L C 2.642 179.465 176.870 -0.078 0.000 1.078 310 L CA 1.673 56.410 54.840 -0.172 0.000 0.749 310 L CB -0.873 40.882 42.059 -0.507 0.000 0.901 310 L HN 0.283 nan 8.230 nan 0.000 0.433 311 Y N 0.166 120.485 120.300 0.033 0.000 2.128 311 Y HA -0.262 4.344 4.550 0.093 0.000 0.284 311 Y C 2.523 178.394 175.900 -0.049 0.000 1.154 311 Y CA 1.381 59.518 58.100 0.061 0.000 1.149 311 Y CB -0.199 38.281 38.460 0.033 0.000 0.976 311 Y HN 0.051 nan 8.280 nan 0.000 0.505 312 I N -1.625 118.902 120.570 -0.072 0.000 2.235 312 I HA -0.236 3.990 4.170 0.093 0.000 0.241 312 I C 1.524 177.510 176.117 -0.218 0.000 1.085 312 I CA 1.417 62.533 61.300 -0.307 0.000 1.378 312 I CB -0.326 37.219 38.000 -0.759 0.000 1.076 312 I HN 0.123 nan 8.210 nan 0.000 0.415 313 F N 0.267 120.258 119.950 0.068 0.000 2.714 313 F HA 0.117 4.700 4.527 0.093 0.000 0.294 313 F C 1.822 177.646 175.800 0.041 0.000 1.120 313 F CA 0.083 58.109 58.000 0.043 0.000 1.398 313 F CB 0.178 39.192 39.000 0.023 0.000 1.120 313 F HN -0.157 nan 8.300 nan 0.000 0.589 314 K N -0.031 120.481 120.400 0.186 0.000 2.387 314 K HA 0.098 4.474 4.320 0.093 0.000 0.203 314 K C -0.066 176.615 176.600 0.135 0.000 1.030 314 K CA -0.081 56.289 56.287 0.139 0.000 1.099 314 K CB -0.087 32.474 32.500 0.101 0.000 0.863 314 K HN -0.007 nan 8.250 nan 0.000 0.529 315 N N 1.421 120.202 118.700 0.135 0.000 2.716 315 N HA -0.240 4.556 4.740 0.093 0.000 0.250 315 N C -0.657 174.938 175.510 0.142 0.000 1.033 315 N CA 0.117 53.245 53.050 0.129 0.000 0.727 315 N CB -1.702 36.841 38.487 0.092 0.000 0.950 315 N HN 0.258 nan 8.380 nan 0.000 0.541 316 F N 0.332 120.273 119.950 -0.014 0.000 2.459 316 F HA 0.417 5.000 4.527 0.093 0.000 0.346 316 F C 0.660 176.479 175.800 0.033 0.000 1.128 316 F CA 0.404 58.359 58.000 -0.076 0.000 1.268 316 F CB 0.756 39.581 39.000 -0.292 0.000 1.161 316 F HN 0.087 nan 8.300 nan 0.000 0.583 317 T N 3.684 117.754 114.554 -0.807 0.000 2.881 317 T HA 0.453 4.859 4.350 0.093 0.000 0.290 317 T C -1.142 173.091 174.700 -0.777 0.000 1.000 317 T CA -0.835 60.991 62.100 -0.458 0.000 0.978 317 T CB 1.283 70.024 68.868 -0.212 0.000 0.997 317 T HN 0.634 nan 8.240 nan 0.000 0.443 318 S N 1.279 116.834 115.700 -0.241 0.000 2.473 318 S HA 0.933 5.459 4.470 0.093 0.000 0.307 318 S C -0.398 174.206 174.600 0.006 0.000 1.094 318 S CA -0.866 57.283 58.200 -0.084 0.000 1.070 318 S CB 1.826 65.156 63.200 0.216 0.000 1.019 318 S HN 1.038 nan 8.310 nan 0.000 0.480 319 A N 2.220 125.036 122.820 -0.005 0.000 2.524 319 A HA 1.017 5.393 4.320 0.093 0.000 0.286 319 A C 0.057 177.665 177.584 0.040 0.000 1.203 319 A CA -0.617 51.430 52.037 0.017 0.000 0.736 319 A CB 1.021 20.021 19.000 -0.001 0.000 1.322 319 A HN 1.359 nan 8.150 nan 0.000 0.424 320 G N -1.427 107.408 108.800 0.059 0.000 2.537 320 G HA2 0.633 4.649 3.960 0.093 0.000 0.323 320 G HA3 0.633 4.649 3.960 0.093 0.000 0.323 320 G C -1.590 173.406 174.900 0.160 0.000 1.207 320 G CA -0.458 44.703 45.100 0.102 0.000 0.976 320 G HN 1.028 nan 8.290 nan 0.000 0.487 321 F N 0.368 120.373 119.950 0.092 0.000 2.557 321 F HA 0.662 5.244 4.527 0.092 0.000 0.316 321 F C -2.068 173.918 175.800 0.310 0.000 1.141 321 F CA -1.347 56.739 58.000 0.144 0.000 0.922 321 F CB 2.055 41.092 39.000 0.062 0.000 1.194 321 F HN 0.460 nan 8.300 nan 0.000 0.443 322 W N 7.798 128.744 121.300 -0.590 0.000 2.728 322 W HA 0.371 5.086 4.660 0.093 0.000 0.324 322 W C -0.367 175.811 176.519 -0.570 0.000 1.012 322 W CA -1.299 55.830 57.345 -0.360 0.000 1.279 322 W CB 1.285 30.651 29.460 -0.157 0.000 1.289 322 W HN 0.464 nan 8.180 nan 0.000 0.418 323 V N 4.901 124.638 119.914 -0.295 0.000 2.407 323 V HA -0.229 3.947 4.120 0.093 0.000 0.248 323 V C 1.792 177.686 176.094 -0.334 0.000 1.055 323 V CA 3.214 65.346 62.300 -0.279 0.000 1.049 323 V CB -0.272 31.651 31.823 0.166 0.000 0.662 323 V HN 0.678 nan 8.190 nan 0.000 0.455 324 T N -0.043 114.188 114.554 -0.539 0.000 2.684 324 T HA -0.221 4.185 4.350 0.093 0.000 0.267 324 T C 1.803 176.056 174.700 -0.744 0.000 1.036 324 T CA 2.043 63.734 62.100 -0.681 0.000 1.148 324 T CB -0.235 68.057 68.868 -0.960 0.000 0.863 324 T HN 0.611 nan 8.240 nan 0.000 0.436 325 E N 0.752 120.340 120.200 -1.020 0.000 2.072 325 E HA -0.035 4.370 4.350 0.093 0.000 0.190 325 E C 1.974 178.397 176.600 -0.294 0.000 0.982 325 E CA 0.568 56.619 56.400 -0.582 0.000 0.803 325 E CB -0.548 28.932 29.700 -0.366 0.000 0.755 325 E HN 0.308 nan 8.360 nan 0.000 0.453 326 L N -0.005 121.054 121.223 -0.274 0.000 2.083 326 L HA -0.031 4.365 4.340 0.093 0.000 0.209 326 L C 1.778 178.569 176.870 -0.133 0.000 1.083 326 L CA 1.671 56.419 54.840 -0.153 0.000 0.752 326 L CB -0.137 41.826 42.059 -0.160 0.000 0.899 326 L HN 0.257 nan 8.230 nan 0.000 0.433 327 L N -1.238 119.886 121.223 -0.166 0.000 2.607 327 L HA 0.040 4.436 4.340 0.093 0.000 0.228 327 L C 2.173 178.968 176.870 -0.125 0.000 1.123 327 L CA 0.039 54.799 54.840 -0.133 0.000 0.890 327 L CB -0.321 41.664 42.059 -0.124 0.000 1.103 327 L HN 0.262 nan 8.230 nan 0.000 0.468 328 K N 1.134 121.451 120.400 -0.138 0.000 2.044 328 K HA -0.145 4.231 4.320 0.093 0.000 0.210 328 K C 0.631 177.214 176.600 -0.027 0.000 1.049 328 K CA 1.421 57.653 56.287 -0.091 0.000 0.927 328 K CB 0.215 32.636 32.500 -0.131 0.000 0.713 328 K HN 0.280 nan 8.250 nan 0.000 0.443 329 N N 0.894 119.569 118.700 -0.043 0.000 2.598 329 N HA 0.033 4.829 4.740 0.093 0.000 0.309 329 N C -1.118 174.373 175.510 -0.031 0.000 1.645 329 N CA -0.029 53.008 53.050 -0.020 0.000 0.936 329 N CB 0.915 39.390 38.487 -0.019 0.000 1.323 329 N HN 0.101 nan 8.380 nan 0.000 0.497 330 N N 1.031 119.701 118.700 -0.051 0.000 2.726 330 N HA 0.080 4.876 4.740 0.093 0.000 0.253 330 N C 0.748 176.214 175.510 -0.075 0.000 1.530 330 N CA -0.141 52.875 53.050 -0.056 0.000 0.772 330 N CB 0.824 39.275 38.487 -0.062 0.000 1.220 330 N HN 0.057 nan 8.380 nan 0.000 0.508 331 K N 0.598 120.957 120.400 -0.068 0.000 2.147 331 K HA -0.118 4.257 4.320 0.093 0.000 0.205 331 K C 0.599 177.152 176.600 -0.078 0.000 1.049 331 K CA 1.526 57.761 56.287 -0.086 0.000 0.936 331 K CB 0.486 32.945 32.500 -0.070 0.000 0.722 331 K HN 0.341 nan 8.250 nan 0.000 0.446 332 E N 0.805 120.968 120.200 -0.061 0.000 2.051 332 E HA -0.208 4.197 4.350 0.093 0.000 0.192 332 E C 1.856 178.416 176.600 -0.068 0.000 0.991 332 E CA 1.107 57.474 56.400 -0.055 0.000 0.799 332 E CB -0.185 29.491 29.700 -0.039 0.000 0.748 332 E HN 0.144 nan 8.360 nan 0.000 0.449 333 L N 1.272 122.450 121.223 -0.075 0.000 2.093 333 L HA -0.098 4.298 4.340 0.093 0.000 0.208 333 L C 2.114 178.921 176.870 -0.106 0.000 1.085 333 L CA 1.795 56.578 54.840 -0.095 0.000 0.755 333 L CB -0.272 41.709 42.059 -0.130 0.000 0.904 333 L HN -0.037 nan 8.230 nan 0.000 0.435 334 K N -1.469 118.868 120.400 -0.105 0.000 2.057 334 K HA -0.163 4.213 4.320 0.093 0.000 0.207 334 K C 1.845 178.378 176.600 -0.112 0.000 1.049 334 K CA 1.892 58.115 56.287 -0.106 0.000 0.931 334 K CB -0.169 32.261 32.500 -0.117 0.000 0.714 334 K HN 0.359 nan 8.250 nan 0.000 0.440 335 T N -0.015 114.475 114.554 -0.106 0.000 2.674 335 T HA -0.151 4.255 4.350 0.093 0.000 0.265 335 T C 1.936 176.560 174.700 -0.126 0.000 1.039 335 T CA 1.646 63.684 62.100 -0.103 0.000 1.150 335 T CB -0.425 68.393 68.868 -0.083 0.000 0.864 335 T HN 0.327 nan 8.240 nan 0.000 0.427 336 S N 0.349 115.974 115.700 -0.126 0.000 2.370 336 S HA -0.177 4.349 4.470 0.093 0.000 0.226 336 S C 2.180 176.632 174.600 -0.246 0.000 1.033 336 S CA 2.098 60.206 58.200 -0.152 0.000 1.011 336 S CB -0.791 62.344 63.200 -0.107 0.000 0.852 336 S HN 0.564 nan 8.310 nan 0.000 0.457 337 T N 2.570 116.976 114.554 -0.247 0.000 2.737 337 T HA 0.009 4.414 4.350 0.093 0.000 0.265 337 T C 1.697 176.165 174.700 -0.386 0.000 1.038 337 T CA 1.158 63.025 62.100 -0.389 0.000 1.144 337 T CB -0.473 68.261 68.868 -0.223 0.000 0.866 337 T HN 0.198 nan 8.240 nan 0.000 0.434 338 L N 2.193 123.274 121.223 -0.236 0.000 2.042 338 L HA -0.054 4.341 4.340 0.093 0.000 0.210 338 L C 2.023 178.773 176.870 -0.199 0.000 1.076 338 L CA 1.630 56.364 54.840 -0.177 0.000 0.749 338 L CB -1.309 40.688 42.059 -0.104 0.000 0.893 338 L HN 0.164 nan 8.230 nan 0.000 0.432 339 N N -0.712 117.862 118.700 -0.211 0.000 2.166 339 N HA -0.225 4.571 4.740 0.093 0.000 0.186 339 N C 1.820 177.142 175.510 -0.313 0.000 1.019 339 N CA 1.161 54.088 53.050 -0.205 0.000 0.856 339 N CB -0.201 38.181 38.487 -0.175 0.000 0.993 339 N HN 0.415 nan 8.380 nan 0.000 0.426 340 Q N 0.494 120.007 119.800 -0.478 0.000 2.079 340 Q HA 0.040 4.436 4.340 0.093 0.000 0.200 340 Q C 1.695 177.204 176.000 -0.818 0.000 0.974 340 Q CA 1.012 56.350 55.803 -0.775 0.000 0.840 340 Q CB -0.131 27.980 28.738 -1.047 0.000 0.898 340 Q HN 0.214 nan 8.270 nan 0.000 0.430 341 I N 0.270 120.513 120.570 -0.544 0.000 2.252 341 I HA -0.209 4.016 4.170 0.093 0.000 0.245 341 I C 2.229 178.252 176.117 -0.157 0.000 1.102 341 I CA 1.070 62.179 61.300 -0.317 0.000 1.385 341 I CB -1.104 36.746 38.000 -0.250 0.000 1.064 341 I HN 0.280 nan 8.210 nan 0.000 0.414 342 I N 1.157 121.682 120.570 -0.076 0.000 2.163 342 I HA -0.307 3.919 4.170 0.093 0.000 0.243 342 I C 2.773 178.916 176.117 0.043 0.000 1.085 342 I CA 1.571 62.910 61.300 0.065 0.000 1.347 342 I CB -0.467 37.545 38.000 0.021 0.000 1.044 342 I HN 0.139 nan 8.210 nan 0.000 0.408 343 A N 0.384 123.146 122.820 -0.097 0.000 1.883 343 A HA -0.227 4.149 4.320 0.093 0.000 0.217 343 A C 2.086 179.710 177.584 0.066 0.000 1.186 343 A CA 1.526 53.515 52.037 -0.079 0.000 0.624 343 A CB -0.988 17.875 19.000 -0.229 0.000 0.822 343 A HN 0.529 nan 8.150 nan 0.000 0.444 344 W N -0.978 120.286 121.300 -0.061 0.000 2.358 344 W HA -0.116 4.597 4.660 0.089 0.000 0.303 344 W C 2.241 178.761 176.519 0.001 0.000 1.208 344 W CA 0.738 58.041 57.345 -0.071 0.000 1.274 344 W CB -1.441 27.928 29.460 -0.152 0.000 1.138 344 W HN 0.574 nan 8.180 nan 0.000 0.515 345 Y N 0.431 120.872 120.300 0.235 0.000 2.145 345 Y HA -0.239 4.374 4.550 0.105 0.000 0.286 345 Y C 2.480 178.446 175.900 0.109 0.000 1.145 345 Y CA 1.420 59.612 58.100 0.154 0.000 1.148 345 Y CB -0.439 38.098 38.460 0.128 0.000 0.981 345 Y HN -0.008 nan 8.280 nan 0.000 0.507 346 E N 0.168 120.517 120.200 0.247 0.000 2.110 346 E HA -0.218 4.187 4.350 0.093 0.000 0.193 346 E C 1.530 178.202 176.600 0.121 0.000 0.988 346 E CA 1.365 57.849 56.400 0.139 0.000 0.804 346 E CB -0.113 29.637 29.700 0.083 0.000 0.745 346 E HN 0.587 nan 8.360 nan 0.000 0.458 347 E N -0.692 119.596 120.200 0.146 0.000 2.489 347 E HA 0.052 4.457 4.350 0.093 0.000 0.193 347 E C 0.804 177.471 176.600 0.112 0.000 1.057 347 E CA 0.258 56.731 56.400 0.123 0.000 0.866 347 E CB 0.511 30.303 29.700 0.153 0.000 0.916 347 E HN 0.349 nan 8.360 nan 0.000 0.500 348 G N 2.085 110.968 108.800 0.138 0.000 2.160 348 G HA2 -0.343 3.673 3.960 0.093 0.000 0.251 348 G HA3 -0.343 3.673 3.960 0.093 0.000 0.251 348 G C 0.723 175.668 174.900 0.075 0.000 1.008 348 G CA 0.568 45.736 45.100 0.114 0.000 0.724 348 G HN 0.250 nan 8.290 nan 0.000 0.514 349 K N -1.356 119.083 120.400 0.064 0.000 2.374 349 K HA 0.427 4.803 4.320 0.093 0.000 0.196 349 K C 0.267 176.783 176.600 -0.141 0.000 1.023 349 K CA 0.033 56.272 56.287 -0.081 0.000 1.103 349 K CB 0.523 32.906 32.500 -0.194 0.000 0.848 349 K HN 0.326 nan 8.250 nan 0.000 0.528 350 L N -0.152 121.076 121.223 0.007 0.000 2.431 350 L HA 0.346 4.742 4.340 0.093 0.000 0.266 350 L C -1.129 175.871 176.870 0.217 0.000 0.978 350 L CA -0.256 54.585 54.840 0.002 0.000 0.822 350 L CB 2.460 44.410 42.059 -0.181 0.000 1.310 350 L HN -0.241 nan 8.230 nan 0.000 0.409 351 T N 2.143 116.841 114.554 0.239 0.000 2.876 351 T HA 0.579 4.985 4.350 0.093 0.000 0.289 351 T C -1.403 173.504 174.700 0.345 0.000 1.014 351 T CA -0.687 61.596 62.100 0.305 0.000 0.986 351 T CB 0.778 69.729 68.868 0.138 0.000 1.021 351 T HN 0.734 nan 8.240 nan 0.000 0.458 352 D N 2.662 123.286 120.400 0.373 0.000 2.294 352 D HA 0.523 5.219 4.640 0.093 0.000 0.250 352 D C 0.092 176.438 176.300 0.076 0.000 1.058 352 D CA -0.656 53.509 54.000 0.275 0.000 0.950 352 D CB 1.233 42.216 40.800 0.305 0.000 1.158 352 D HN 0.646 nan 8.370 nan 0.000 0.453 353 A N 1.216 124.033 122.820 -0.005 0.000 2.425 353 A HA 0.169 4.545 4.320 0.093 0.000 0.249 353 A C 0.588 178.188 177.584 0.027 0.000 1.084 353 A CA -0.524 51.508 52.037 -0.008 0.000 0.781 353 A CB 0.167 19.144 19.000 -0.037 0.000 1.019 353 A HN 0.574 nan 8.150 nan 0.000 0.490 354 K N 2.171 122.581 120.400 0.016 0.000 2.412 354 K HA 0.205 4.580 4.320 0.093 0.000 0.281 354 K C -0.249 176.356 176.600 0.010 0.000 1.027 354 K CA 0.091 56.386 56.287 0.013 0.000 0.989 354 K CB 0.265 32.768 32.500 0.005 0.000 0.935 354 K HN 0.673 nan 8.250 nan 0.000 0.475 355 S N 3.287 118.991 115.700 0.006 0.000 2.646 355 S HA 0.349 4.875 4.470 0.093 0.000 0.276 355 S C -0.004 174.583 174.600 -0.023 0.000 1.222 355 S CA -0.749 57.449 58.200 -0.003 0.000 1.014 355 S CB 0.720 63.918 63.200 -0.003 0.000 0.991 355 S HN 0.493 nan 8.310 nan 0.000 0.533 356 I N 2.501 123.051 120.570 -0.034 0.000 2.322 356 I HA 0.148 4.374 4.170 0.093 0.000 0.292 356 I C 0.395 176.464 176.117 -0.080 0.000 1.060 356 I CA 0.280 61.549 61.300 -0.052 0.000 1.309 356 I CB 0.398 38.367 38.000 -0.053 0.000 1.415 356 I HN 0.526 nan 8.210 nan 0.000 0.492 357 E N 4.959 125.109 120.200 -0.082 0.000 2.197 357 E HA 0.419 4.825 4.350 0.093 0.000 0.281 357 E C -0.748 175.772 176.600 -0.133 0.000 0.995 357 E CA -0.534 55.802 56.400 -0.108 0.000 0.808 357 E CB 1.429 31.079 29.700 -0.083 0.000 1.093 357 E HN 0.432 nan 8.360 nan 0.000 0.394 358 T N 3.040 117.481 114.554 -0.188 0.000 2.815 358 T HA 0.233 4.639 4.350 0.093 0.000 0.289 358 T C -0.629 173.928 174.700 -0.238 0.000 1.000 358 T CA -0.689 61.288 62.100 -0.204 0.000 0.958 358 T CB 0.675 69.396 68.868 -0.245 0.000 0.944 358 T HN 0.183 nan 8.240 nan 0.000 0.442 359 L N 4.614 125.727 121.223 -0.184 0.000 2.319 359 L HA 0.438 4.834 4.340 0.093 0.000 0.280 359 L C -0.666 176.101 176.870 -0.171 0.000 1.099 359 L CA -0.701 54.031 54.840 -0.181 0.000 0.828 359 L CB 0.005 41.989 42.059 -0.124 0.000 1.150 359 L HN 0.651 nan 8.230 nan 0.000 0.442 360 Y N 4.922 125.002 120.300 -0.366 0.000 2.393 360 Y HA 0.298 4.901 4.550 0.089 0.000 0.338 360 Y C 0.347 176.168 175.900 -0.133 0.000 1.029 360 Y CA -0.360 57.571 58.100 -0.282 0.000 1.239 360 Y CB 0.590 38.806 38.460 -0.406 0.000 1.170 360 Y HN 0.819 nan 8.280 nan 0.000 0.515 361 D N 2.556 122.566 120.400 -0.651 0.000 2.540 361 D HA 0.189 4.885 4.640 0.093 0.000 0.229 361 D C 1.391 177.323 176.300 -0.614 0.000 1.250 361 D CA 0.264 53.957 54.000 -0.511 0.000 0.817 361 D CB 0.000 40.649 40.800 -0.252 0.000 1.060 361 D HN 0.837 nan 8.370 nan 0.000 0.508 362 G N 0.615 108.749 108.800 -1.110 0.000 2.184 362 G HA2 -0.382 3.634 3.960 0.093 0.000 0.264 362 G HA3 -0.382 3.634 3.960 0.093 0.000 0.264 362 G C 1.206 175.987 174.900 -0.198 0.000 0.975 362 G CA 1.062 45.830 45.100 -0.553 0.000 0.642 362 G HN 0.640 nan 8.290 nan 0.000 0.536 363 T N -2.671 111.769 114.554 -0.190 0.000 3.088 363 T HA 0.383 4.789 4.350 0.093 0.000 0.259 363 T C 0.762 175.442 174.700 -0.033 0.000 1.122 363 T CA 1.464 63.514 62.100 -0.083 0.000 1.095 363 T CB 0.581 69.398 68.868 -0.084 0.000 0.930 363 T HN 0.590 nan 8.240 nan 0.000 0.508 364 K N 1.604 121.995 120.400 -0.015 0.000 2.482 364 K HA 0.502 4.878 4.320 0.093 0.000 0.251 364 K C -3.245 173.442 176.600 0.144 0.000 0.936 364 K CA -2.487 53.821 56.287 0.034 0.000 0.791 364 K CB 1.938 34.433 32.500 -0.008 0.000 1.213 364 K HN -0.141 nan 8.250 nan 0.000 0.428 365 P HA -0.076 nan 4.420 nan 0.000 0.264 365 P C 0.494 177.882 177.300 0.146 0.000 1.183 365 P CA -0.221 62.998 63.100 0.199 0.000 0.763 365 P CB 0.515 32.323 31.700 0.180 0.000 0.807 366 L N 4.527 125.853 121.223 0.171 0.000 2.043 366 L HA -0.237 4.159 4.340 0.093 0.000 0.212 366 L C 2.418 179.367 176.870 0.132 0.000 1.075 366 L CA 1.948 56.782 54.840 -0.011 0.000 0.752 366 L CB -1.242 40.666 42.059 -0.252 0.000 0.891 366 L HN 0.573 nan 8.230 nan 0.000 0.432 367 H N -1.038 118.105 119.070 0.122 0.000 2.421 367 H HA -0.143 4.469 4.556 0.093 0.000 0.298 367 H C 1.645 177.057 175.328 0.140 0.000 1.087 367 H CA 1.706 57.847 56.048 0.155 0.000 1.330 367 H CB -0.476 29.351 29.762 0.108 0.000 1.388 367 H HN 0.567 nan 8.280 nan 0.000 0.526 368 E N 0.469 120.353 120.200 -0.527 0.000 2.152 368 E HA -0.056 4.350 4.350 0.093 0.000 0.192 368 E C 2.389 178.885 176.600 -0.173 0.000 0.983 368 E CA 0.601 56.787 56.400 -0.356 0.000 0.818 368 E CB 0.086 29.576 29.700 -0.350 0.000 0.758 368 E HN 0.268 nan 8.360 nan 0.000 0.467 369 L N -0.016 121.107 121.223 -0.166 0.000 2.042 369 L HA -0.218 4.177 4.340 0.093 0.000 0.210 369 L C 2.092 178.737 176.870 -0.375 0.000 1.076 369 L CA 1.705 56.386 54.840 -0.264 0.000 0.749 369 L CB -0.595 41.263 42.059 -0.334 0.000 0.893 369 L HN 0.158 nan 8.230 nan 0.000 0.432 370 Y N -0.826 119.318 120.300 -0.259 0.000 2.263 370 Y HA -0.207 4.399 4.550 0.092 0.000 0.292 370 Y C 2.689 178.462 175.900 -0.212 0.000 1.130 370 Y CA 1.107 58.971 58.100 -0.393 0.000 1.179 370 Y CB -0.279 37.857 38.460 -0.540 0.000 0.998 370 Y HN 0.222 nan 8.280 nan 0.000 0.532 371 Q N 0.038 119.866 119.800 0.047 0.000 2.061 371 Q HA -0.218 4.178 4.340 0.093 0.000 0.204 371 Q C 1.593 177.588 176.000 -0.009 0.000 0.984 371 Q CA 1.699 57.534 55.803 0.054 0.000 0.846 371 Q CB -0.158 28.619 28.738 0.065 0.000 0.902 371 Q HN 0.453 nan 8.270 nan 0.000 0.421 372 D N -0.297 120.064 120.400 -0.064 0.000 2.117 372 D HA -0.118 4.578 4.640 0.093 0.000 0.197 372 D C 1.856 178.104 176.300 -0.085 0.000 0.987 372 D CA 1.421 55.376 54.000 -0.075 0.000 0.829 372 D CB -0.607 40.132 40.800 -0.102 0.000 0.961 372 D HN 0.384 nan 8.370 nan 0.000 0.460 373 G N 0.643 109.358 108.800 -0.142 0.000 2.440 373 G HA2 -0.224 3.792 3.960 0.093 0.000 0.218 373 G HA3 -0.224 3.792 3.960 0.093 0.000 0.218 373 G C 1.866 176.729 174.900 -0.062 0.000 1.154 373 G CA 0.842 45.855 45.100 -0.145 0.000 0.767 373 G HN 0.243 nan 8.290 nan 0.000 0.552 374 V N 1.426 121.327 119.914 -0.020 0.000 2.295 374 V HA -0.117 4.059 4.120 0.093 0.000 0.246 374 V C 3.314 179.425 176.094 0.029 0.000 1.049 374 V CA 2.063 64.389 62.300 0.044 0.000 1.024 374 V CB -0.801 31.082 31.823 0.101 0.000 0.648 374 V HN 0.472 nan 8.190 nan 0.000 0.447 375 A N 0.110 122.938 122.820 0.014 0.000 1.969 375 A HA -0.148 4.228 4.320 0.093 0.000 0.218 375 A C 1.749 179.335 177.584 0.002 0.000 1.169 375 A CA 1.672 53.716 52.037 0.012 0.000 0.635 375 A CB -0.459 18.546 19.000 0.007 0.000 0.810 375 A HN 0.590 nan 8.150 nan 0.000 0.445 376 N N 0.057 118.750 118.700 -0.012 0.000 2.276 376 N HA -0.004 4.792 4.740 0.093 0.000 0.212 376 N C 1.485 176.989 175.510 -0.010 0.000 1.127 376 N CA 0.819 53.859 53.050 -0.017 0.000 0.834 376 N CB 0.072 38.537 38.487 -0.037 0.000 1.014 376 N HN 0.609 nan 8.380 nan 0.000 0.491 377 S N 0.584 116.287 115.700 0.004 0.000 2.400 377 S HA -0.139 4.387 4.470 0.093 0.000 0.232 377 S C 1.674 176.285 174.600 0.017 0.000 1.025 377 S CA 0.908 59.117 58.200 0.017 0.000 0.993 377 S CB -0.094 63.127 63.200 0.035 0.000 0.808 377 S HN 0.218 nan 8.310 nan 0.000 0.478 378 K N 0.934 121.342 120.400 0.014 0.000 2.211 378 K HA -0.048 4.328 4.320 0.093 0.000 0.203 378 K C 1.461 178.065 176.600 0.008 0.000 1.050 378 K CA 1.249 57.544 56.287 0.014 0.000 0.945 378 K CB -0.245 32.262 32.500 0.013 0.000 0.732 378 K HN 0.392 nan 8.250 nan 0.000 0.451 379 D N 0.054 120.454 120.400 0.000 0.000 2.178 379 D HA -0.055 4.641 4.640 0.093 0.000 0.201 379 D C 1.039 177.337 176.300 -0.003 0.000 0.980 379 D CA 1.210 55.207 54.000 -0.005 0.000 0.842 379 D CB 0.131 40.922 40.800 -0.015 0.000 0.948 379 D HN 0.368 nan 8.370 nan 0.000 0.472 380 G N -0.636 108.165 108.800 0.002 0.000 2.368 380 G HA2 0.089 4.105 3.960 0.093 0.000 0.302 380 G HA3 0.089 4.105 3.960 0.093 0.000 0.302 380 G C -1.372 173.534 174.900 0.010 0.000 1.329 380 G CA -0.958 44.147 45.100 0.007 0.000 0.935 380 G HN 0.037 nan 8.290 nan 0.000 0.590 381 K N 0.972 121.385 120.400 0.021 0.000 2.447 381 K HA 0.327 4.703 4.320 0.093 0.000 0.281 381 K C 0.158 176.758 176.600 0.001 0.000 1.031 381 K CA 0.332 56.637 56.287 0.031 0.000 1.019 381 K CB 0.404 32.937 32.500 0.054 0.000 0.918 381 K HN 0.390 nan 8.250 nan 0.000 0.476 382 Q N 3.851 123.644 119.800 -0.012 0.000 2.303 382 Q HA 0.275 4.671 4.340 0.093 0.000 0.257 382 Q C -0.924 175.026 176.000 -0.083 0.000 0.941 382 Q CA -0.849 54.912 55.803 -0.070 0.000 0.931 382 Q CB 1.462 30.136 28.738 -0.107 0.000 1.215 382 Q HN 0.485 nan 8.270 nan 0.000 0.437 383 L N 4.390 125.547 121.223 -0.109 0.000 2.319 383 L HA 0.378 4.774 4.340 0.093 0.000 0.281 383 L C -0.992 175.746 176.870 -0.219 0.000 1.005 383 L CA -0.491 54.279 54.840 -0.116 0.000 0.828 383 L CB 0.918 42.937 42.059 -0.067 0.000 1.227 383 L HN 0.429 nan 8.230 nan 0.000 0.415 384 I N 4.257 124.633 120.570 -0.323 0.000 2.416 384 I HA 0.284 4.510 4.170 0.093 0.000 0.288 384 I C 0.787 176.712 176.117 -0.320 0.000 1.051 384 I CA 0.018 61.031 61.300 -0.478 0.000 1.375 384 I CB 0.803 38.266 38.000 -0.895 0.000 1.407 384 I HN 0.708 nan 8.210 nan 0.000 0.516 385 T N 3.931 118.268 114.554 -0.361 0.000 2.952 385 T HA 0.750 5.156 4.350 0.093 0.000 0.286 385 T C -0.569 173.888 174.700 -0.405 0.000 1.024 385 T CA -0.536 61.431 62.100 -0.223 0.000 1.029 385 T CB 1.895 70.690 68.868 -0.120 0.000 1.094 385 T HN 0.314 nan 8.240 nan 0.000 0.515 386 Y N 0.000 120.280 120.300 -0.033 0.000 2.660 386 Y HA 0.000 4.600 4.550 0.083 0.000 0.201 386 Y CA 0.000 58.111 58.100 0.018 0.000 1.940 386 Y CB 0.000 38.460 38.460 -0.001 0.000 1.050 386 Y HN 0.000 nan 8.280 nan 0.000 0.758