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 1guf_1_B 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 0.000 176.254 176.300 -0.076 0.000 1.140 23 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 23 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 24 I N 2.087 122.579 120.570 -0.130 0.000 2.466 24 I HA 0.433 4.603 4.170 0.000 0.000 0.289 24 I C -0.559 175.385 176.117 -0.289 0.000 1.026 24 I CA -0.657 60.508 61.300 -0.224 0.000 1.078 24 I CB 2.436 40.233 38.000 -0.337 0.000 1.249 24 I HN 0.584 nan 8.210 nan 0.000 0.429 25 T N 5.755 120.167 114.554 -0.236 0.000 2.743 25 T HA 0.628 4.978 4.350 0.000 0.000 0.293 25 T C 0.038 174.560 174.700 -0.297 0.000 0.945 25 T CA -0.329 61.642 62.100 -0.215 0.000 1.030 25 T CB 0.996 69.818 68.868 -0.077 0.000 0.912 25 T HN 0.667 nan 8.240 nan 0.000 0.483 26 A N 3.724 126.249 122.820 -0.491 0.000 2.387 26 A HA 0.834 5.154 4.320 0.000 0.000 0.303 26 A C -0.904 176.569 177.584 -0.186 0.000 1.145 26 A CA -0.870 50.908 52.037 -0.431 0.000 0.801 26 A CB 1.298 19.769 19.000 -0.883 0.000 1.342 26 A HN 0.578 nan 8.150 nan 0.000 0.440 27 Q N -0.467 119.416 119.800 0.138 0.000 2.375 27 Q HA 0.711 5.051 4.340 0.000 0.000 0.271 27 Q C -0.947 175.253 176.000 0.335 0.000 1.074 27 Q CA -0.546 55.411 55.803 0.257 0.000 0.808 27 Q CB 2.149 30.974 28.738 0.146 0.000 1.327 27 Q HN 1.075 nan 8.270 nan 0.000 0.441 28 A N 1.367 124.315 122.820 0.213 0.000 2.422 28 A HA 0.645 4.965 4.320 0.000 0.000 0.302 28 A C -0.799 176.645 177.584 -0.233 0.000 1.041 28 A CA -0.613 51.374 52.037 -0.082 0.000 0.708 28 A CB 1.473 20.136 19.000 -0.562 0.000 1.257 28 A HN 0.385 nan 8.150 nan 0.000 0.414 29 V N 3.658 123.460 119.914 -0.186 0.000 2.432 29 V HA 0.421 4.541 4.120 0.000 0.000 0.271 29 V C 0.017 175.879 176.094 -0.385 0.000 1.046 29 V CA 0.380 62.578 62.300 -0.171 0.000 0.945 29 V CB 0.131 31.993 31.823 0.065 0.000 0.992 29 V HN 0.721 nan 8.190 nan 0.000 0.471 30 L N 5.452 126.278 121.223 -0.662 0.000 2.277 30 L HA 0.770 5.110 4.340 0.000 0.000 0.254 30 L C -1.108 175.386 176.870 -0.627 0.000 1.044 30 L CA -1.064 53.312 54.840 -0.774 0.000 0.842 30 L CB 2.301 43.751 42.059 -1.015 0.000 1.422 30 L HN 0.712 nan 8.230 nan 0.000 0.422 31 Y N -2.999 117.078 120.300 -0.371 0.000 2.544 31 Y HA 0.515 5.065 4.550 0.000 0.000 0.342 31 Y C 0.167 176.088 175.900 0.035 0.000 1.062 31 Y CA -0.709 57.361 58.100 -0.051 0.000 1.023 31 Y CB 1.314 39.735 38.460 -0.066 0.000 1.308 31 Y HN 0.515 nan 8.280 nan 0.000 0.457 32 T N -1.770 112.942 114.554 0.264 0.000 3.040 32 T HA 0.217 4.567 4.350 0.000 0.000 0.250 32 T C -0.062 174.694 174.700 0.095 0.000 1.058 32 T CA 0.566 62.731 62.100 0.109 0.000 0.988 32 T CB -0.061 68.878 68.868 0.119 0.000 0.993 32 T HN 0.823 nan 8.240 nan 0.000 0.519 33 Q N -0.100 119.819 119.800 0.198 0.000 2.391 33 Q HA 0.345 4.685 4.340 0.000 0.000 0.279 33 Q C -1.557 174.521 176.000 0.130 0.000 1.028 33 Q CA -1.056 54.826 55.803 0.132 0.000 0.836 33 Q CB 0.940 29.740 28.738 0.103 0.000 1.414 33 Q HN 0.221 nan 8.270 nan 0.000 0.397 34 H N 0.314 119.473 119.070 0.148 0.000 2.790 34 H HA 0.592 5.148 4.556 0.000 0.000 0.358 34 H C 0.345 175.648 175.328 -0.042 0.000 1.103 34 H CA 1.533 57.560 56.048 -0.036 0.000 1.426 34 H CB 1.482 31.244 29.762 -0.000 0.000 1.424 34 H HN 0.918 nan 8.280 nan 0.000 0.599 35 G N 1.522 110.337 108.800 0.026 0.000 2.321 35 G HA2 0.038 3.998 3.960 0.000 0.000 0.296 35 G HA3 0.038 3.998 3.960 0.000 0.000 0.296 35 G C -1.186 173.711 174.900 -0.005 0.000 1.287 35 G CA -0.779 44.335 45.100 0.024 0.000 0.846 35 G HN 0.367 nan 8.290 nan 0.000 0.508 36 E N 0.594 120.805 120.200 0.019 0.000 2.360 36 E HA 0.245 4.595 4.350 0.000 0.000 0.269 36 E C -1.525 175.099 176.600 0.040 0.000 1.022 36 E CA -1.670 54.747 56.400 0.028 0.000 0.887 36 E CB 1.602 31.323 29.700 0.035 0.000 0.990 36 E HN 0.032 nan 8.360 nan 0.000 0.426 37 P HA -0.242 nan 4.420 nan 0.000 0.217 37 P C 1.144 178.523 177.300 0.131 0.000 1.151 37 P CA 2.040 65.205 63.100 0.109 0.000 0.849 37 P CB 0.164 31.962 31.700 0.162 0.000 0.787 38 K N -1.364 119.099 120.400 0.105 0.000 2.362 38 K HA -0.111 4.209 4.320 0.000 0.000 0.200 38 K C 0.976 177.641 176.600 0.109 0.000 1.046 38 K CA 1.535 57.885 56.287 0.104 0.000 0.952 38 K CB -0.434 32.109 32.500 0.072 0.000 0.753 38 K HN 0.134 nan 8.250 nan 0.000 0.466 39 D N 0.962 121.419 120.400 0.095 0.000 2.431 39 D HA -0.049 4.591 4.640 0.000 0.000 0.235 39 D C 1.954 178.320 176.300 0.110 0.000 0.980 39 D CA 1.202 55.256 54.000 0.089 0.000 0.912 39 D CB 0.471 41.309 40.800 0.064 0.000 1.056 39 D HN 0.242 nan 8.370 nan 0.000 0.494 40 V N -0.989 118.993 119.914 0.115 0.000 3.650 40 V HA 0.270 4.390 4.120 0.000 0.000 0.271 40 V C 0.903 177.143 176.094 0.244 0.000 1.281 40 V CA -0.161 62.233 62.300 0.157 0.000 1.120 40 V CB -0.364 31.527 31.823 0.114 0.000 0.856 40 V HN -0.075 nan 8.190 nan 0.000 0.443 41 L N 2.227 123.579 121.223 0.215 0.000 2.417 41 L HA 0.568 4.908 4.340 0.000 0.000 0.268 41 L C -0.129 176.823 176.870 0.137 0.000 1.158 41 L CA -0.187 54.774 54.840 0.202 0.000 0.819 41 L CB 1.020 43.234 42.059 0.259 0.000 1.112 41 L HN 0.530 nan 8.230 nan 0.000 0.458 42 F N -0.956 118.878 119.950 -0.193 0.000 2.741 42 F HA 0.574 5.101 4.527 -0.000 0.000 0.313 42 F C -0.867 174.740 175.800 -0.322 0.000 1.153 42 F CA -0.896 56.754 58.000 -0.583 0.000 0.931 42 F CB 1.439 40.254 39.000 -0.308 0.000 1.335 42 F HN 0.151 nan 8.300 nan 0.000 0.460 43 T N 1.680 116.177 114.554 -0.095 0.000 2.794 43 T HA 0.491 4.841 4.350 0.000 0.000 0.280 43 T C -1.208 173.600 174.700 0.182 0.000 0.987 43 T CA -0.393 61.752 62.100 0.076 0.000 0.993 43 T CB 1.391 70.439 68.868 0.301 0.000 0.939 43 T HN 0.695 nan 8.240 nan 0.000 0.449 44 Q N 1.990 121.840 119.800 0.084 0.000 2.333 44 Q HA 0.501 4.841 4.340 0.000 0.000 0.268 44 Q C -0.477 175.697 176.000 0.289 0.000 1.007 44 Q CA -0.358 55.565 55.803 0.200 0.000 0.810 44 Q CB 1.577 30.384 28.738 0.115 0.000 1.264 44 Q HN 0.628 nan 8.270 nan 0.000 0.452 45 S N 4.870 120.739 115.700 0.281 0.000 2.523 45 S HA 0.736 5.206 4.470 0.000 0.000 0.275 45 S C -0.915 173.905 174.600 0.367 0.000 1.281 45 S CA -0.398 57.965 58.200 0.272 0.000 1.050 45 S CB -0.152 63.153 63.200 0.174 0.000 0.937 45 S HN 0.486 nan 8.310 nan 0.000 0.492 46 F N 1.539 121.565 119.950 0.126 0.000 2.662 46 F HA 0.729 5.256 4.527 -0.000 0.000 0.312 46 F C -0.825 175.016 175.800 0.069 0.000 1.113 46 F CA -1.109 56.961 58.000 0.116 0.000 0.951 46 F CB 1.155 40.268 39.000 0.189 0.000 1.344 46 F HN 0.369 nan 8.300 nan 0.000 0.462 47 E N 2.170 122.410 120.200 0.068 0.000 2.212 47 E HA 0.588 4.938 4.350 0.000 0.000 0.268 47 E C -1.223 175.370 176.600 -0.012 0.000 0.902 47 E CA -0.861 55.492 56.400 -0.078 0.000 0.779 47 E CB 3.130 32.819 29.700 -0.020 0.000 1.172 47 E HN 0.553 nan 8.360 nan 0.000 0.409 48 I N 1.746 122.252 120.570 -0.107 0.000 2.406 48 I HA 0.134 4.304 4.170 0.000 0.000 0.290 48 I C -0.381 175.712 176.117 -0.039 0.000 0.999 48 I CA -0.719 60.561 61.300 -0.033 0.000 1.124 48 I CB 1.557 39.523 38.000 -0.057 0.000 1.289 48 I HN 0.361 nan 8.210 nan 0.000 0.441 49 D N 6.552 126.948 120.400 -0.006 0.000 2.468 49 D HA 0.019 4.659 4.640 0.000 0.000 0.218 49 D C 0.800 177.098 176.300 -0.003 0.000 1.155 49 D CA -0.198 53.797 54.000 -0.008 0.000 0.924 49 D CB 0.669 41.469 40.800 0.001 0.000 1.029 49 D HN 0.506 nan 8.370 nan 0.000 0.515 50 D N 1.766 122.160 120.400 -0.011 0.000 2.392 50 D HA -0.144 4.496 4.640 0.000 0.000 0.228 50 D C 0.253 176.555 176.300 0.004 0.000 1.003 50 D CA 0.242 54.241 54.000 -0.001 0.000 0.917 50 D CB 0.452 41.249 40.800 -0.006 0.000 0.890 50 D HN 0.362 nan 8.370 nan 0.000 0.532 51 D N 0.234 120.635 120.400 0.002 0.000 2.388 51 D HA -0.058 4.582 4.640 0.000 0.000 0.208 51 D C 0.384 176.688 176.300 0.006 0.000 1.035 51 D CA 0.179 54.181 54.000 0.004 0.000 0.875 51 D CB -0.046 40.755 40.800 0.001 0.000 0.984 51 D HN 0.146 nan 8.370 nan 0.000 0.508 52 N N 1.023 119.727 118.700 0.006 0.000 3.025 52 N HA 0.142 4.882 4.740 0.000 0.000 0.315 52 N C -0.924 174.593 175.510 0.011 0.000 1.511 52 N CA -0.072 52.983 53.050 0.007 0.000 1.097 52 N CB -0.112 38.378 38.487 0.006 0.000 1.395 52 N HN -0.055 nan 8.380 nan 0.000 0.511 53 L N 1.132 122.363 121.223 0.014 0.000 2.305 53 L HA 0.505 4.845 4.340 0.000 0.000 0.281 53 L C 0.894 177.774 176.870 0.017 0.000 1.085 53 L CA -0.864 53.988 54.840 0.019 0.000 0.813 53 L CB 1.072 43.144 42.059 0.022 0.000 1.157 53 L HN 0.285 nan 8.230 nan 0.000 0.436 54 A N 5.442 128.273 122.820 0.019 0.000 2.386 54 A HA 0.276 4.596 4.320 0.000 0.000 0.246 54 A C -1.548 176.047 177.584 0.018 0.000 1.089 54 A CA -0.948 51.098 52.037 0.016 0.000 0.790 54 A CB -0.194 18.815 19.000 0.015 0.000 1.042 54 A HN 0.633 nan 8.150 nan 0.000 0.497 55 P HA -0.135 nan 4.420 nan 0.000 0.216 55 P C 0.589 177.901 177.300 0.019 0.000 1.154 55 P CA 1.543 64.652 63.100 0.014 0.000 0.865 55 P CB 0.103 31.809 31.700 0.010 0.000 0.789 56 N N -1.036 117.678 118.700 0.023 0.000 2.235 56 N HA 0.069 4.809 4.740 0.000 0.000 0.209 56 N C 0.162 175.701 175.510 0.049 0.000 1.122 56 N CA 0.240 53.309 53.050 0.031 0.000 0.845 56 N CB 0.307 38.810 38.487 0.026 0.000 1.004 56 N HN 0.382 nan 8.380 nan 0.000 0.499 57 E N 0.362 120.592 120.200 0.050 0.000 2.318 57 E HA 0.470 4.820 4.350 0.000 0.000 0.265 57 E C -0.514 176.131 176.600 0.075 0.000 1.069 57 E CA -0.474 55.970 56.400 0.072 0.000 0.893 57 E CB 2.150 31.886 29.700 0.060 0.000 1.076 57 E HN -0.229 nan 8.360 nan 0.000 0.414 58 V N 2.496 122.476 119.914 0.109 0.000 2.888 58 V HA 0.387 4.507 4.120 0.000 0.000 0.309 58 V C -0.632 175.498 176.094 0.061 0.000 1.114 58 V CA -0.664 61.671 62.300 0.058 0.000 0.940 58 V CB 1.912 33.747 31.823 0.021 0.000 1.021 58 V HN 0.525 nan 8.190 nan 0.000 0.426 59 I N 4.510 125.088 120.570 0.013 0.000 2.433 59 I HA 0.706 4.876 4.170 0.000 0.000 0.292 59 I C -0.548 175.561 176.117 -0.014 0.000 1.001 59 I CA -0.877 60.450 61.300 0.045 0.000 1.119 59 I CB 2.010 40.047 38.000 0.063 0.000 1.289 59 I HN 0.528 nan 8.210 nan 0.000 0.438 60 V N 3.360 123.279 119.914 0.008 0.000 2.962 60 V HA 0.681 4.801 4.120 0.000 0.000 0.313 60 V C -0.903 175.274 176.094 0.139 0.000 1.099 60 V CA -0.872 61.417 62.300 -0.018 0.000 0.971 60 V CB 1.999 33.679 31.823 -0.238 0.000 1.028 60 V HN 0.832 nan 8.190 nan 0.000 0.430 61 K N 0.889 121.347 120.400 0.096 0.000 2.270 61 K HA 0.673 4.993 4.320 0.000 0.000 0.255 61 K C -0.431 176.145 176.600 -0.040 0.000 0.936 61 K CA -0.396 55.846 56.287 -0.074 0.000 0.809 61 K CB 1.796 34.204 32.500 -0.152 0.000 1.131 61 K HN 0.684 nan 8.250 nan 0.000 0.427 62 T N 3.331 117.756 114.554 -0.215 0.000 2.901 62 T HA 0.109 4.459 4.350 0.000 0.000 0.301 62 T C 1.075 175.533 174.700 -0.403 0.000 1.012 62 T CA -0.387 61.419 62.100 -0.490 0.000 1.135 62 T CB 0.536 68.896 68.868 -0.846 0.000 0.936 62 T HN 0.557 nan 8.240 nan 0.000 0.539 63 L N 1.319 122.320 121.223 -0.370 0.000 2.388 63 L HA 0.412 4.752 4.340 0.000 0.000 0.209 63 L C 1.287 178.137 176.870 -0.034 0.000 1.061 63 L CA 0.083 54.805 54.840 -0.197 0.000 0.834 63 L CB 0.136 41.964 42.059 -0.385 0.000 1.029 63 L HN 0.853 nan 8.230 nan 0.000 0.473 64 G N -0.597 108.135 108.800 -0.115 0.000 2.556 64 G HA2 0.442 4.402 3.960 0.000 0.000 0.294 64 G HA3 0.442 4.402 3.960 0.000 0.000 0.294 64 G C -1.507 173.376 174.900 -0.029 0.000 1.516 64 G CA -0.088 45.028 45.100 0.027 0.000 0.824 64 G HN -0.035 nan 8.290 nan 0.000 0.535 65 S N 0.982 116.757 115.700 0.125 0.000 2.543 65 S HA 0.852 5.322 4.470 0.000 0.000 0.271 65 S C -3.238 171.509 174.600 0.244 0.000 1.148 65 S CA -1.200 57.116 58.200 0.192 0.000 0.914 65 S CB 3.398 66.789 63.200 0.319 0.000 1.096 65 S HN 0.659 nan 8.310 nan 0.000 0.471 66 P HA 0.492 nan 4.420 nan 0.000 0.280 66 P C -1.004 176.539 177.300 0.405 0.000 1.272 66 P CA -0.699 62.545 63.100 0.240 0.000 0.819 66 P CB 1.050 32.870 31.700 0.200 0.000 1.122 67 V N 2.548 122.639 119.914 0.294 0.000 2.328 67 V HA 0.292 4.412 4.120 0.000 0.000 0.278 67 V C 0.153 176.429 176.094 0.302 0.000 1.021 67 V CA -0.432 62.114 62.300 0.410 0.000 0.838 67 V CB 0.353 32.305 31.823 0.215 0.000 0.999 67 V HN 0.516 nan 8.190 nan 0.000 0.447 68 N N 5.878 124.761 118.700 0.304 0.000 2.384 68 N HA 0.452 5.192 4.740 0.000 0.000 0.301 68 N C -1.938 173.660 175.510 0.147 0.000 1.133 68 N CA -1.758 51.412 53.050 0.200 0.000 0.853 68 N CB 2.196 40.790 38.487 0.179 0.000 1.241 68 N HN 0.133 nan 8.380 nan 0.000 0.502 69 P HA -0.198 nan 4.420 nan 0.000 0.216 69 P C 1.340 178.630 177.300 -0.017 0.000 1.154 69 P CA 1.897 65.043 63.100 0.076 0.000 0.865 69 P CB 0.197 31.945 31.700 0.079 0.000 0.789 70 S N -1.171 114.483 115.700 -0.076 0.000 2.400 70 S HA -0.211 4.259 4.470 0.000 0.000 0.232 70 S C 1.698 176.007 174.600 -0.483 0.000 1.025 70 S CA 1.565 59.517 58.200 -0.413 0.000 0.993 70 S CB -1.341 61.633 63.200 -0.376 0.000 0.808 70 S HN 0.113 nan 8.310 nan 0.000 0.478 71 D N 1.901 122.176 120.400 -0.207 0.000 2.117 71 D HA -0.010 4.630 4.640 0.000 0.000 0.197 71 D C 1.961 178.145 176.300 -0.193 0.000 0.987 71 D CA 1.316 55.177 54.000 -0.231 0.000 0.829 71 D CB -0.359 40.378 40.800 -0.104 0.000 0.961 71 D HN 0.477 nan 8.370 nan 0.000 0.460 72 I N 1.140 121.689 120.570 -0.034 0.000 2.202 72 I HA -0.247 3.923 4.170 0.000 0.000 0.242 72 I C 1.921 178.012 176.117 -0.042 0.000 1.091 72 I CA 1.006 62.317 61.300 0.018 0.000 1.368 72 I CB -0.350 37.709 38.000 0.099 0.000 1.058 72 I HN -0.038 nan 8.210 nan 0.000 0.410 73 N N 0.136 118.792 118.700 -0.073 0.000 2.205 73 N HA -0.260 4.480 4.740 0.000 0.000 0.186 73 N C 1.886 177.380 175.510 -0.027 0.000 1.015 73 N CA 0.824 53.855 53.050 -0.031 0.000 0.862 73 N CB -0.114 38.369 38.487 -0.006 0.000 0.986 73 N HN 0.426 nan 8.380 nan 0.000 0.429 74 Q N 1.028 120.749 119.800 -0.131 0.000 2.050 74 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 74 Q C 2.010 178.023 176.000 0.023 0.000 0.980 74 Q CA 1.193 57.002 55.803 0.009 0.000 0.840 74 Q CB 0.031 28.733 28.738 -0.059 0.000 0.898 74 Q HN 0.407 nan 8.270 nan 0.000 0.424 75 I N 0.599 121.091 120.570 -0.130 0.000 2.286 75 I HA -0.302 3.868 4.170 0.000 0.000 0.248 75 I C 2.249 178.269 176.117 -0.161 0.000 1.115 75 I CA 1.259 62.336 61.300 -0.370 0.000 1.392 75 I CB -0.193 37.586 38.000 -0.368 0.000 1.065 75 I HN 0.299 nan 8.210 nan 0.000 0.418 76 Q N 0.433 120.193 119.800 -0.067 0.000 2.364 76 Q HA -0.026 4.314 4.340 0.000 0.000 0.207 76 Q C 1.542 177.502 176.000 -0.066 0.000 0.970 76 Q CA 0.866 56.653 55.803 -0.026 0.000 0.888 76 Q CB 0.074 28.813 28.738 0.001 0.000 0.951 76 Q HN 0.688 nan 8.270 nan 0.000 0.469 77 G N 0.581 109.251 108.800 -0.217 0.000 2.132 77 G HA2 -0.250 3.710 3.960 0.000 0.000 0.234 77 G HA3 -0.250 3.710 3.960 0.000 0.000 0.234 77 G C 0.500 175.247 174.900 -0.255 0.000 0.989 77 G CA 0.315 45.041 45.100 -0.624 0.000 0.676 77 G HN 0.485 nan 8.290 nan 0.000 0.522 78 V N -3.291 116.572 119.914 -0.085 0.000 3.121 78 V HA 0.690 4.810 4.120 0.000 0.000 0.344 78 V C 0.019 176.141 176.094 0.047 0.000 1.390 78 V CA -0.497 61.790 62.300 -0.021 0.000 1.177 78 V CB -0.161 31.671 31.823 0.016 0.000 1.163 78 V HN 0.668 nan 8.190 nan 0.000 0.484 79 Y N 2.844 123.090 120.300 -0.090 0.000 2.332 79 Y HA 0.693 5.243 4.550 -0.000 0.000 0.326 79 Y C -2.302 173.600 175.900 0.003 0.000 0.978 79 Y CA -2.520 55.550 58.100 -0.049 0.000 1.205 79 Y CB 2.632 41.096 38.460 0.007 0.000 1.131 79 Y HN 0.116 nan 8.280 nan 0.000 0.462 80 P HA 0.035 nan 4.420 nan 0.000 0.286 80 P C -0.663 176.669 177.300 0.052 0.000 1.577 80 P CA 0.620 63.673 63.100 -0.077 0.000 0.805 80 P CB 0.032 31.664 31.700 -0.114 0.000 1.706 81 S N 0.590 116.353 115.700 0.104 0.000 2.653 81 S HA 0.511 4.981 4.470 0.000 0.000 0.268 81 S C -1.091 173.673 174.600 0.273 0.000 1.153 81 S CA -0.696 57.611 58.200 0.178 0.000 1.036 81 S CB 0.697 64.009 63.200 0.187 0.000 1.103 81 S HN 0.266 nan 8.310 nan 0.000 0.466 82 K N 2.891 123.401 120.400 0.183 0.000 2.575 82 K HA 0.660 4.980 4.320 0.000 0.000 0.279 82 K C -3.388 173.277 176.600 0.109 0.000 0.969 82 K CA -2.093 54.307 56.287 0.189 0.000 0.868 82 K CB 0.690 33.347 32.500 0.261 0.000 1.457 82 K HN 0.289 nan 8.250 nan 0.000 0.426 83 P HA 0.048 nan 4.420 nan 0.000 0.269 83 P C -0.847 176.448 177.300 -0.008 0.000 1.209 83 P CA -0.148 62.953 63.100 0.003 0.000 0.776 83 P CB 0.632 32.301 31.700 -0.051 0.000 0.876 84 A N 3.001 125.803 122.820 -0.030 0.000 2.371 84 A HA 0.208 4.528 4.320 0.000 0.000 0.257 84 A C 0.126 177.666 177.584 -0.074 0.000 1.089 84 A CA -0.328 51.688 52.037 -0.035 0.000 0.794 84 A CB -0.031 18.946 19.000 -0.039 0.000 1.029 84 A HN 0.438 nan 8.150 nan 0.000 0.488 85 K N 1.222 121.575 120.400 -0.077 0.000 2.276 85 K HA 0.425 4.745 4.320 0.000 0.000 0.283 85 K C 0.252 176.805 176.600 -0.078 0.000 1.044 85 K CA 0.210 56.428 56.287 -0.115 0.000 0.944 85 K CB 0.836 33.267 32.500 -0.114 0.000 1.012 85 K HN 0.889 nan 8.250 nan 0.000 0.472 86 T N -2.088 112.422 114.554 -0.073 0.000 2.812 86 T HA 0.240 4.590 4.350 0.000 0.000 0.294 86 T C 0.671 175.348 174.700 -0.038 0.000 1.159 86 T CA -0.777 61.285 62.100 -0.063 0.000 1.008 86 T CB 1.548 70.358 68.868 -0.097 0.000 1.289 86 T HN 0.519 nan 8.240 nan 0.000 0.514 87 T N -2.325 112.199 114.554 -0.050 0.000 3.145 87 T HA 0.322 4.672 4.350 0.000 0.000 0.255 87 T C 2.040 176.694 174.700 -0.077 0.000 1.039 87 T CA 0.442 62.525 62.100 -0.028 0.000 0.928 87 T CB -0.474 68.380 68.868 -0.024 0.000 1.029 87 T HN 0.915 nan 8.240 nan 0.000 0.554 88 G N 1.063 109.757 108.800 -0.177 0.000 2.479 88 G HA2 -0.071 3.889 3.960 0.000 0.000 0.220 88 G HA3 -0.071 3.889 3.960 0.000 0.000 0.220 88 G C 0.675 175.262 174.900 -0.521 0.000 1.115 88 G CA 0.236 45.119 45.100 -0.363 0.000 0.757 88 G HN 0.605 nan 8.290 nan 0.000 0.560 89 F N 0.367 120.176 119.950 -0.234 0.000 2.692 89 F HA 0.369 4.896 4.527 0.000 0.000 0.303 89 F C 1.826 177.579 175.800 -0.078 0.000 1.114 89 F CA 0.268 58.079 58.000 -0.314 0.000 1.361 89 F CB 0.516 39.245 39.000 -0.451 0.000 1.063 89 F HN 0.200 nan 8.300 nan 0.000 0.550 90 G N 1.003 109.844 108.800 0.068 0.000 2.132 90 G HA2 -0.261 3.699 3.960 0.000 0.000 0.228 90 G HA3 -0.261 3.699 3.960 0.000 0.000 0.228 90 G C 0.224 175.184 174.900 0.100 0.000 1.000 90 G CA 0.194 45.349 45.100 0.091 0.000 0.693 90 G HN 0.425 nan 8.290 nan 0.000 0.515 91 T N -2.472 112.143 114.554 0.102 0.000 2.918 91 T HA 0.639 4.989 4.350 0.000 0.000 0.283 91 T C 1.673 176.403 174.700 0.049 0.000 1.001 91 T CA 0.696 62.854 62.100 0.097 0.000 1.041 91 T CB 1.637 70.592 68.868 0.144 0.000 1.028 91 T HN 0.767 nan 8.240 nan 0.000 0.511 92 T N -1.501 113.070 114.554 0.029 0.000 2.937 92 T HA 0.062 4.412 4.350 0.000 0.000 0.260 92 T C 0.636 175.340 174.700 0.007 0.000 1.051 92 T CA 0.214 62.321 62.100 0.011 0.000 1.141 92 T CB -0.444 68.425 68.868 0.001 0.000 0.879 92 T HN 0.870 nan 8.240 nan 0.000 0.459 93 E N 2.484 122.689 120.200 0.009 0.000 2.231 93 E HA 0.418 4.768 4.350 0.000 0.000 0.277 93 E C -3.054 173.553 176.600 0.012 0.000 0.999 93 E CA -2.991 53.413 56.400 0.005 0.000 0.827 93 E CB 0.637 30.336 29.700 -0.001 0.000 1.101 93 E HN 0.070 nan 8.360 nan 0.000 0.393 94 P HA 0.003 nan 4.420 nan 0.000 0.262 94 P C -1.206 176.070 177.300 -0.040 0.000 1.182 94 P CA 0.568 63.654 63.100 -0.023 0.000 0.761 94 P CB 0.598 32.279 31.700 -0.031 0.000 0.795 95 A N 2.940 125.722 122.820 -0.063 0.000 2.435 95 A HA 0.793 5.113 4.320 0.000 0.000 0.304 95 A C -0.925 176.483 177.584 -0.293 0.000 1.064 95 A CA -0.621 51.323 52.037 -0.155 0.000 0.727 95 A CB 1.724 20.697 19.000 -0.045 0.000 1.284 95 A HN 0.482 nan 8.150 nan 0.000 0.415 96 A N 2.812 125.260 122.820 -0.620 0.000 2.324 96 A HA 0.911 5.231 4.320 0.000 0.000 0.330 96 A C -2.640 174.520 177.584 -0.705 0.000 1.165 96 A CA -1.834 49.809 52.037 -0.658 0.000 0.813 96 A CB 0.801 19.300 19.000 -0.835 0.000 1.197 96 A HN 0.601 nan 8.150 nan 0.000 0.484 97 P HA 0.524 nan 4.420 nan 0.000 0.282 97 P C -0.686 176.424 177.300 -0.318 0.000 1.287 97 P CA -0.336 62.495 63.100 -0.450 0.000 0.792 97 P CB 0.893 32.374 31.700 -0.364 0.000 1.163 98 C N -2.187 116.897 119.300 -0.360 0.000 2.971 98 C HA 0.897 5.357 4.460 0.000 0.000 0.310 98 C C 0.334 174.757 174.990 -0.946 0.000 1.285 98 C CA 0.284 58.934 59.018 -0.613 0.000 1.593 98 C CB 0.769 28.060 27.740 -0.748 0.000 2.076 98 C HN 0.987 nan 8.230 nan 0.000 0.472 99 G N 2.133 110.129 108.800 -1.341 0.000 3.019 99 G HA2 -0.123 3.837 3.960 0.000 0.000 0.686 99 G HA3 -0.123 3.837 3.960 0.000 0.000 0.686 99 G C -0.364 174.382 174.900 -0.257 0.000 1.056 99 G CA -0.319 44.195 45.100 -0.976 0.000 0.774 99 G HN 0.823 nan 8.290 nan 0.000 0.583 100 N N 0.495 119.154 118.700 -0.068 0.000 2.227 100 N HA 0.086 4.826 4.740 0.000 0.000 0.196 100 N C 0.756 176.352 175.510 0.143 0.000 1.142 100 N CA 1.188 54.271 53.050 0.055 0.000 0.887 100 N CB 0.944 39.460 38.487 0.048 0.000 1.022 100 N HN 0.951 nan 8.380 nan 0.000 0.500 101 E N -0.676 119.632 120.200 0.180 0.000 2.416 101 E HA 0.726 5.076 4.350 0.000 0.000 0.273 101 E C -0.633 176.108 176.600 0.235 0.000 0.935 101 E CA -1.140 55.382 56.400 0.204 0.000 0.784 101 E CB 2.688 32.483 29.700 0.158 0.000 1.301 101 E HN -0.068 nan 8.360 nan 0.000 0.454 102 G N 0.248 109.172 108.800 0.205 0.000 2.325 102 G HA2 0.371 4.331 3.960 0.000 0.000 0.297 102 G HA3 0.371 4.331 3.960 0.000 0.000 0.297 102 G C -2.272 172.592 174.900 -0.061 0.000 1.448 102 G CA -0.813 44.309 45.100 0.037 0.000 0.838 102 G HN 0.504 nan 8.290 nan 0.000 0.579 103 L N 0.022 121.040 121.223 -0.341 0.000 2.322 103 L HA 0.942 5.282 4.340 0.000 0.000 0.281 103 L C -1.363 175.136 176.870 -0.618 0.000 1.014 103 L CA -0.886 53.757 54.840 -0.329 0.000 0.815 103 L CB 0.937 42.758 42.059 -0.398 0.000 1.247 103 L HN 0.426 nan 8.230 nan 0.000 0.421 104 F N 2.092 121.932 119.950 -0.183 0.000 2.603 104 F HA 0.541 5.069 4.527 0.000 0.000 0.317 104 F C -0.166 175.501 175.800 -0.223 0.000 1.066 104 F CA -0.744 57.147 58.000 -0.183 0.000 0.941 104 F CB 1.700 40.641 39.000 -0.099 0.000 1.291 104 F HN 0.451 nan 8.300 nan 0.000 0.472 105 E N 1.230 121.443 120.200 0.022 0.000 2.158 105 E HA 0.522 4.872 4.350 0.000 0.000 0.271 105 E C -1.427 175.194 176.600 0.036 0.000 0.911 105 E CA -0.675 55.759 56.400 0.057 0.000 0.767 105 E CB 1.715 31.463 29.700 0.081 0.000 1.120 105 E HN 0.462 nan 8.360 nan 0.000 0.405 106 V N 6.712 126.634 119.914 0.013 0.000 2.529 106 V HA 0.000 4.120 4.120 0.000 0.000 0.292 106 V C 1.135 177.231 176.094 0.004 0.000 1.028 106 V CA 0.658 62.925 62.300 -0.055 0.000 1.074 106 V CB 0.727 32.510 31.823 -0.067 0.000 0.958 106 V HN 0.807 nan 8.190 nan 0.000 0.481 107 I N 3.043 123.615 120.570 0.004 0.000 3.445 107 I HA 0.245 4.415 4.170 0.000 0.000 0.288 107 I C 0.897 177.027 176.117 0.021 0.000 1.198 107 I CA 0.459 61.778 61.300 0.033 0.000 1.417 107 I CB 0.415 38.453 38.000 0.064 0.000 1.205 107 I HN 0.532 nan 8.210 nan 0.000 0.448 108 K N 1.210 121.615 120.400 0.009 0.000 2.542 108 K HA 0.497 4.817 4.320 0.000 0.000 0.259 108 K C -1.390 175.212 176.600 0.003 0.000 0.932 108 K CA -0.516 55.776 56.287 0.010 0.000 0.820 108 K CB 2.747 35.258 32.500 0.017 0.000 1.345 108 K HN -0.096 nan 8.250 nan 0.000 0.432 109 V N -0.133 119.784 119.914 0.005 0.000 2.960 109 V HA 0.841 4.961 4.120 0.000 0.000 0.315 109 V C 0.306 176.408 176.094 0.014 0.000 1.087 109 V CA -0.485 61.820 62.300 0.008 0.000 0.982 109 V CB 1.486 33.311 31.823 0.003 0.000 1.039 109 V HN 0.823 nan 8.190 nan 0.000 0.437 110 G N 1.279 110.092 108.800 0.021 0.000 2.684 110 G HA2 0.337 4.297 3.960 0.000 0.000 0.255 110 G HA3 0.337 4.297 3.960 0.000 0.000 0.255 110 G C 1.081 175.989 174.900 0.014 0.000 1.219 110 G CA 0.166 45.278 45.100 0.019 0.000 0.901 110 G HN 1.763 nan 8.290 nan 0.000 0.548 111 S N -1.005 114.702 115.700 0.012 0.000 2.474 111 S HA -0.134 4.336 4.470 0.000 0.000 0.235 111 S C 1.547 176.152 174.600 0.009 0.000 0.997 111 S CA 1.375 59.580 58.200 0.009 0.000 0.949 111 S CB -0.109 63.096 63.200 0.007 0.000 0.766 111 S HN 0.562 nan 8.310 nan 0.000 0.517 112 N N 0.410 119.117 118.700 0.011 0.000 2.214 112 N HA 0.195 4.935 4.740 0.000 0.000 0.214 112 N C -0.877 174.641 175.510 0.012 0.000 1.132 112 N CA -0.123 52.933 53.050 0.010 0.000 0.856 112 N CB 0.704 39.197 38.487 0.010 0.000 1.020 112 N HN 0.207 nan 8.380 nan 0.000 0.509 113 V N 1.521 121.443 119.914 0.014 0.000 2.385 113 V HA 0.199 4.319 4.120 0.000 0.000 0.269 113 V C 0.991 177.091 176.094 0.011 0.000 1.043 113 V CA -0.019 62.291 62.300 0.016 0.000 0.906 113 V CB 1.107 32.942 31.823 0.020 0.000 0.995 113 V HN 0.411 nan 8.190 nan 0.000 0.467 114 S N 1.793 117.498 115.700 0.010 0.000 2.520 114 S HA -0.042 4.428 4.470 0.000 0.000 0.219 114 S C 1.818 176.422 174.600 0.006 0.000 1.028 114 S CA 0.429 58.632 58.200 0.006 0.000 0.921 114 S CB 0.162 63.364 63.200 0.004 0.000 0.844 114 S HN 0.765 nan 8.310 nan 0.000 0.495 115 S N 1.681 117.387 115.700 0.010 0.000 2.428 115 S HA 0.268 4.738 4.470 0.000 0.000 0.230 115 S C 0.524 175.130 174.600 0.010 0.000 1.014 115 S CA -0.021 58.185 58.200 0.010 0.000 0.957 115 S CB -0.626 62.584 63.200 0.017 0.000 0.784 115 S HN 0.531 nan 8.310 nan 0.000 0.499 116 L N 0.578 121.806 121.223 0.008 0.000 2.354 116 L HA 0.668 5.008 4.340 0.000 0.000 0.264 116 L C -0.467 176.401 176.870 -0.004 0.000 1.008 116 L CA -0.749 54.091 54.840 -0.001 0.000 0.819 116 L CB 2.185 44.235 42.059 -0.015 0.000 1.339 116 L HN 0.098 nan 8.230 nan 0.000 0.420 117 E N 0.472 120.670 120.200 -0.004 0.000 2.392 117 E HA 0.636 4.986 4.350 0.000 0.000 0.269 117 E C -0.942 175.659 176.600 0.001 0.000 0.924 117 E CA -1.109 55.291 56.400 -0.002 0.000 0.784 117 E CB 2.365 32.065 29.700 -0.001 0.000 1.292 117 E HN 0.662 nan 8.360 nan 0.000 0.447 118 A N 0.401 123.224 122.820 0.005 0.000 2.511 118 A HA 0.424 4.744 4.320 0.000 0.000 0.242 118 A C 1.130 178.730 177.584 0.027 0.000 1.069 118 A CA 1.116 53.162 52.037 0.015 0.000 0.763 118 A CB -0.550 18.460 19.000 0.017 0.000 1.001 118 A HN 0.863 nan 8.150 nan 0.000 0.498 119 G N 1.865 110.697 108.800 0.052 0.000 2.258 119 G HA2 -0.191 3.769 3.960 0.000 0.000 0.233 119 G HA3 -0.191 3.769 3.960 0.000 0.000 0.233 119 G C 0.048 175.012 174.900 0.108 0.000 1.006 119 G CA 0.274 45.418 45.100 0.074 0.000 0.620 119 G HN 0.817 nan 8.290 nan 0.000 0.511 120 D N -0.089 120.361 120.400 0.085 0.000 2.400 120 D HA 0.381 5.021 4.640 0.000 0.000 0.238 120 D C 0.082 176.556 176.300 0.290 0.000 1.157 120 D CA 0.236 54.303 54.000 0.111 0.000 0.889 120 D CB 0.349 41.181 40.800 0.053 0.000 1.199 120 D HN 0.189 nan 8.370 nan 0.000 0.436 121 W N 1.332 122.625 121.300 -0.012 0.000 2.433 121 W HA 0.444 5.104 4.660 0.000 0.000 0.315 121 W C -0.183 176.346 176.519 0.017 0.000 1.087 121 W CA -0.858 56.492 57.345 0.008 0.000 1.205 121 W CB 0.668 30.135 29.460 0.011 0.000 1.288 121 W HN 0.046 nan 8.180 nan 0.000 0.504 122 V N 2.863 122.890 119.914 0.189 0.000 3.159 122 V HA 0.770 4.890 4.120 0.000 0.000 0.308 122 V C -0.604 175.636 176.094 0.244 0.000 1.190 122 V CA -1.475 60.920 62.300 0.159 0.000 1.037 122 V CB 1.877 33.721 31.823 0.034 0.000 1.060 122 V HN 0.461 nan 8.190 nan 0.000 0.437 123 I N -1.806 118.903 120.570 0.232 0.000 2.892 123 I HA 0.842 5.012 4.170 0.000 0.000 0.306 123 I C -2.891 173.318 176.117 0.153 0.000 1.078 123 I CA -2.841 58.613 61.300 0.256 0.000 1.032 123 I CB 2.235 40.320 38.000 0.142 0.000 1.229 123 I HN 0.386 nan 8.210 nan 0.000 0.435 124 P HA 0.077 nan 4.420 nan 0.000 0.269 124 P C 0.428 177.560 177.300 -0.280 0.000 1.209 124 P CA -0.143 62.759 63.100 -0.330 0.000 0.776 124 P CB 0.804 32.355 31.700 -0.250 0.000 0.876 125 S N 0.650 116.078 115.700 -0.453 0.000 2.496 125 S HA 0.015 4.485 4.470 0.000 0.000 0.224 125 S C 0.546 174.707 174.600 -0.731 0.000 0.996 125 S CA 0.632 58.524 58.200 -0.514 0.000 0.927 125 S CB -0.514 62.347 63.200 -0.566 0.000 0.774 125 S HN 0.455 nan 8.310 nan 0.000 0.524 126 H N 0.180 119.148 119.070 -0.171 0.000 2.985 126 H HA 0.521 5.077 4.556 0.000 0.000 0.360 126 H C -0.048 175.254 175.328 -0.044 0.000 1.221 126 H CA -0.588 55.401 56.048 -0.100 0.000 1.121 126 H CB 1.664 31.370 29.762 -0.094 0.000 1.854 126 H HN 0.157 nan 8.280 nan 0.000 0.551 127 V N -0.353 119.632 119.914 0.117 0.000 3.546 127 V HA 0.151 4.271 4.120 0.000 0.000 0.296 127 V C 0.726 176.893 176.094 0.122 0.000 1.082 127 V CA -0.710 61.650 62.300 0.100 0.000 1.086 127 V CB 0.221 32.087 31.823 0.072 0.000 1.174 127 V HN 0.961 nan 8.190 nan 0.000 0.464 128 N N -1.437 117.330 118.700 0.111 0.000 2.741 128 N HA -0.259 4.481 4.740 0.000 0.000 0.251 128 N C -0.023 175.548 175.510 0.102 0.000 1.112 128 N CA 1.490 54.591 53.050 0.085 0.000 0.750 128 N CB -1.573 36.953 38.487 0.066 0.000 1.119 128 N HN 0.925 nan 8.380 nan 0.000 0.561 129 F N 0.746 120.684 119.950 -0.020 0.000 2.473 129 F HA 0.277 4.804 4.527 0.000 0.000 0.294 129 F C 1.410 177.208 175.800 -0.004 0.000 1.103 129 F CA 1.563 59.541 58.000 -0.038 0.000 1.442 129 F CB 0.221 39.175 39.000 -0.076 0.000 1.097 129 F HN 0.227 nan 8.300 nan 0.000 0.547 130 G N 0.853 109.667 108.800 0.023 0.000 3.081 130 G HA2 -0.160 3.800 3.960 0.000 0.000 0.603 130 G HA3 -0.160 3.800 3.960 0.000 0.000 0.603 130 G C 0.376 175.353 174.900 0.128 0.000 1.106 130 G CA 0.112 45.166 45.100 -0.077 0.000 1.001 130 G HN 0.616 nan 8.290 nan 0.000 0.445 131 T N -2.237 112.433 114.554 0.194 0.000 3.054 131 T HA 0.208 4.558 4.350 0.000 0.000 0.255 131 T C 0.505 175.460 174.700 0.425 0.000 1.035 131 T CA 0.220 62.593 62.100 0.456 0.000 0.941 131 T CB 0.228 69.376 68.868 0.467 0.000 1.026 131 T HN 0.539 nan 8.240 nan 0.000 0.533 132 W N 4.827 126.073 121.300 -0.090 0.000 1.738 132 W HA 0.555 5.215 4.660 -0.000 0.000 0.399 132 W C 0.556 176.992 176.519 -0.138 0.000 0.744 132 W CA -1.673 55.471 57.345 -0.335 0.000 1.695 132 W CB -0.997 27.933 29.460 -0.883 0.000 1.820 132 W HN 0.433 nan 8.180 nan 0.000 0.262 133 R N -1.606 119.026 120.500 0.220 0.000 2.728 133 R HA 0.356 4.696 4.340 0.000 0.000 0.274 133 R C 0.744 177.015 176.300 -0.048 0.000 1.032 133 R CA -0.354 55.835 56.100 0.149 0.000 0.866 133 R CB 0.465 30.876 30.300 0.185 0.000 1.263 133 R HN -0.039 nan 8.270 nan 0.000 0.475 134 T N -2.997 111.542 114.554 -0.026 0.000 3.014 134 T HA 0.125 4.475 4.350 0.000 0.000 0.263 134 T C 0.133 174.608 174.700 -0.375 0.000 1.078 134 T CA 1.006 62.925 62.100 -0.302 0.000 1.135 134 T CB -0.382 68.504 68.868 0.030 0.000 0.895 134 T HN 0.669 nan 8.240 nan 0.000 0.480 135 H N -0.137 119.014 119.070 0.135 0.000 2.990 135 H HA 0.795 5.351 4.556 0.000 0.000 0.336 135 H C -0.989 174.545 175.328 0.343 0.000 1.306 135 H CA -0.580 55.586 56.048 0.197 0.000 1.118 135 H CB 1.771 31.580 29.762 0.079 0.000 1.856 135 H HN 0.417 nan 8.280 nan 0.000 0.538 136 A N 1.045 124.127 122.820 0.437 0.000 2.566 136 A HA 0.545 4.865 4.320 0.000 0.000 0.297 136 A C -2.032 175.751 177.584 0.332 0.000 1.059 136 A CA -0.539 51.731 52.037 0.388 0.000 0.691 136 A CB 1.325 20.573 19.000 0.413 0.000 1.282 136 A HN 0.483 nan 8.150 nan 0.000 0.401 137 L N 1.786 123.174 121.223 0.276 0.000 2.307 137 L HA 0.942 5.282 4.340 0.000 0.000 0.284 137 L C 0.275 177.304 176.870 0.265 0.000 1.023 137 L CA 0.761 55.733 54.840 0.219 0.000 0.810 137 L CB 1.548 43.687 42.059 0.133 0.000 1.231 137 L HN 1.335 nan 8.230 nan 0.000 0.423 138 G N 3.150 112.141 108.800 0.318 0.000 2.606 138 G HA2 0.331 4.291 3.960 0.000 0.000 0.300 138 G HA3 0.331 4.291 3.960 0.000 0.000 0.300 138 G C -1.587 173.460 174.900 0.245 0.000 1.360 138 G CA -0.987 44.293 45.100 0.300 0.000 0.783 138 G HN 0.682 nan 8.290 nan 0.000 0.484 139 N N -0.140 118.646 118.700 0.143 0.000 2.476 139 N HA 0.318 5.058 4.740 0.000 0.000 0.275 139 N C 0.682 176.292 175.510 0.168 0.000 1.190 139 N CA -0.328 52.789 53.050 0.111 0.000 0.977 139 N CB 1.480 39.993 38.487 0.043 0.000 1.200 139 N HN 0.612 nan 8.380 nan 0.000 0.515 140 D N 0.098 120.585 120.400 0.145 0.000 2.178 140 D HA -0.232 4.409 4.640 0.000 0.000 0.201 140 D C 0.862 177.239 176.300 0.129 0.000 0.980 140 D CA 1.254 55.359 54.000 0.175 0.000 0.842 140 D CB -0.381 40.474 40.800 0.091 0.000 0.948 140 D HN 0.652 nan 8.370 nan 0.000 0.472 141 D N 0.071 120.494 120.400 0.037 0.000 2.363 141 D HA -0.119 4.521 4.640 0.000 0.000 0.226 141 D C 0.548 176.776 176.300 -0.119 0.000 1.020 141 D CA 0.231 54.220 54.000 -0.017 0.000 0.892 141 D CB -0.218 40.581 40.800 -0.001 0.000 0.900 141 D HN 0.082 nan 8.370 nan 0.000 0.531 142 D N -0.618 119.623 120.400 -0.264 0.000 2.349 142 D HA 0.088 4.728 4.640 0.000 0.000 0.215 142 D C -0.171 175.479 176.300 -1.083 0.000 1.016 142 D CA 0.260 53.862 54.000 -0.664 0.000 0.870 142 D CB 0.188 40.434 40.800 -0.923 0.000 0.917 142 D HN 0.248 nan 8.370 nan 0.000 0.524 143 F N -0.235 119.558 119.950 -0.261 0.000 2.593 143 F HA 0.504 5.030 4.527 -0.000 0.000 0.320 143 F C 0.105 175.805 175.800 -0.167 0.000 1.060 143 F CA -1.097 56.749 58.000 -0.257 0.000 0.940 143 F CB 1.856 40.725 39.000 -0.218 0.000 1.268 143 F HN -0.405 nan 8.300 nan 0.000 0.475 144 I N 1.745 122.361 120.570 0.077 0.000 2.418 144 I HA 0.269 4.439 4.170 0.000 0.000 0.287 144 I C -0.436 175.725 176.117 0.073 0.000 1.008 144 I CA -0.869 60.448 61.300 0.028 0.000 1.104 144 I CB 1.921 39.903 38.000 -0.029 0.000 1.264 144 I HN 0.518 nan 8.210 nan 0.000 0.438 145 K N 7.200 127.637 120.400 0.060 0.000 2.350 145 K HA 0.479 4.799 4.320 0.000 0.000 0.279 145 K C -1.221 175.427 176.600 0.080 0.000 1.027 145 K CA -0.139 56.192 56.287 0.074 0.000 0.969 145 K CB 0.760 33.289 32.500 0.048 0.000 0.954 145 K HN 0.566 nan 8.250 nan 0.000 0.474 146 L N 5.590 126.892 121.223 0.132 0.000 2.319 146 L HA 0.538 4.878 4.340 0.000 0.000 0.267 146 L C -2.115 174.828 176.870 0.121 0.000 1.011 146 L CA -2.575 52.349 54.840 0.139 0.000 0.818 146 L CB 1.978 44.169 42.059 0.219 0.000 1.316 146 L HN 0.676 nan 8.230 nan 0.000 0.432 147 P HA 0.122 nan 4.420 nan 0.000 0.280 147 P C -1.444 175.772 177.300 -0.139 0.000 1.244 147 P CA -0.469 62.612 63.100 -0.031 0.000 0.784 147 P CB 0.765 32.443 31.700 -0.038 0.000 0.913 148 N N 3.799 122.287 118.700 -0.355 0.000 2.379 148 N HA 0.208 4.948 4.740 0.000 0.000 0.260 148 N C -2.047 173.044 175.510 -0.697 0.000 1.254 148 N CA -2.119 50.342 53.050 -0.981 0.000 0.958 148 N CB -1.298 36.416 38.487 -1.288 0.000 1.208 148 N HN 0.096 nan 8.380 nan 0.000 0.532 149 P HA -0.150 nan 4.420 nan 0.000 0.216 149 P C 1.019 178.163 177.300 -0.260 0.000 1.153 149 P CA 2.518 65.373 63.100 -0.409 0.000 0.858 149 P CB -0.151 31.343 31.700 -0.343 0.000 0.789 150 A N -0.584 122.080 122.820 -0.261 0.000 1.902 150 A HA -0.280 4.040 4.320 0.000 0.000 0.217 150 A C 2.233 179.735 177.584 -0.137 0.000 1.181 150 A CA 1.798 53.738 52.037 -0.162 0.000 0.623 150 A CB -1.351 17.565 19.000 -0.140 0.000 0.818 150 A HN 0.203 nan 8.150 nan 0.000 0.443 151 Q N -0.437 119.264 119.800 -0.164 0.000 2.079 151 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 151 Q C 2.481 178.425 176.000 -0.094 0.000 0.974 151 Q CA 1.703 57.436 55.803 -0.117 0.000 0.840 151 Q CB -0.179 28.488 28.738 -0.118 0.000 0.898 151 Q HN 0.641 nan 8.270 nan 0.000 0.430 152 S N 0.794 116.427 115.700 -0.112 0.000 2.356 152 S HA -0.192 4.278 4.470 0.000 0.000 0.223 152 S C 1.790 176.356 174.600 -0.056 0.000 1.032 152 S CA 1.315 59.472 58.200 -0.072 0.000 1.005 152 S CB -0.182 62.976 63.200 -0.071 0.000 0.867 152 S HN 0.279 nan 8.310 nan 0.000 0.449 153 K N 1.384 121.742 120.400 -0.069 0.000 2.057 153 K HA -0.043 4.277 4.320 0.000 0.000 0.207 153 K C 2.096 178.671 176.600 -0.041 0.000 1.049 153 K CA 1.209 57.465 56.287 -0.051 0.000 0.931 153 K CB -0.345 32.120 32.500 -0.058 0.000 0.714 153 K HN 0.302 nan 8.250 nan 0.000 0.440 154 A N 0.917 123.708 122.820 -0.049 0.000 2.125 154 A HA -0.135 4.185 4.320 0.000 0.000 0.219 154 A C 1.588 179.154 177.584 -0.030 0.000 1.156 154 A CA 1.588 53.602 52.037 -0.038 0.000 0.671 154 A CB -0.455 18.519 19.000 -0.043 0.000 0.794 154 A HN 0.437 nan 8.150 nan 0.000 0.459 155 N N -0.951 117.730 118.700 -0.031 0.000 2.270 155 N HA 0.215 4.955 4.740 0.000 0.000 0.198 155 N C 0.953 176.454 175.510 -0.015 0.000 1.117 155 N CA 0.921 53.958 53.050 -0.023 0.000 0.845 155 N CB -0.010 38.463 38.487 -0.024 0.000 0.980 155 N HN 0.470 nan 8.380 nan 0.000 0.486 156 G N 0.491 109.281 108.800 -0.016 0.000 2.155 156 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 156 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 156 G C -0.146 174.752 174.900 -0.003 0.000 0.983 156 G CA 0.151 45.245 45.100 -0.009 0.000 0.676 156 G HN 0.229 nan 8.290 nan 0.000 0.528 157 K N 0.107 120.505 120.400 -0.003 0.000 2.326 157 K HA 0.271 4.591 4.320 0.000 0.000 0.275 157 K C -1.017 175.590 176.600 0.011 0.000 1.018 157 K CA -1.455 54.838 56.287 0.009 0.000 0.962 157 K CB 0.989 33.495 32.500 0.010 0.000 0.953 157 K HN 0.009 nan 8.250 nan 0.000 0.475 158 P HA -0.111 nan 4.420 nan 0.000 0.215 158 P C -0.266 177.048 177.300 0.024 0.000 1.153 158 P CA 1.362 64.476 63.100 0.023 0.000 0.853 158 P CB 0.350 32.070 31.700 0.034 0.000 0.788 159 N N -1.299 117.422 118.700 0.035 0.000 2.312 159 N HA 0.446 5.186 4.740 0.000 0.000 0.296 159 N C -0.231 175.289 175.510 0.018 0.000 1.193 159 N CA -0.497 52.573 53.050 0.033 0.000 0.773 159 N CB 2.179 40.705 38.487 0.065 0.000 1.435 159 N HN -0.107 nan 8.380 nan 0.000 0.484 160 G N 0.104 108.900 108.800 -0.007 0.000 2.471 160 G HA2 0.596 4.556 3.960 0.000 0.000 0.332 160 G HA3 0.596 4.556 3.960 0.000 0.000 0.332 160 G C -0.233 174.660 174.900 -0.012 0.000 1.176 160 G CA -0.588 44.483 45.100 -0.049 0.000 0.949 160 G HN 0.343 nan 8.290 nan 0.000 0.488 161 L N 0.713 121.936 121.223 0.000 0.000 2.452 161 L HA 0.328 4.668 4.340 0.000 0.000 0.267 161 L C 1.453 178.429 176.870 0.177 0.000 1.188 161 L CA -0.509 54.368 54.840 0.061 0.000 0.821 161 L CB 1.152 43.316 42.059 0.176 0.000 1.102 161 L HN 0.730 nan 8.230 nan 0.000 0.470 162 T N -1.631 112.968 114.554 0.075 0.000 2.862 162 T HA 0.307 4.657 4.350 0.000 0.000 0.276 162 T C 1.430 176.193 174.700 0.106 0.000 0.974 162 T CA -0.916 61.258 62.100 0.124 0.000 0.966 162 T CB 1.205 70.084 68.868 0.019 0.000 1.072 162 T HN 0.290 nan 8.240 nan 0.000 0.538 163 I N 1.167 121.755 120.570 0.030 0.000 2.179 163 I HA -0.126 4.044 4.170 0.000 0.000 0.242 163 I C 2.512 178.558 176.117 -0.118 0.000 1.088 163 I CA 1.651 62.858 61.300 -0.155 0.000 1.357 163 I CB -1.769 36.153 38.000 -0.129 0.000 1.051 163 I HN 0.750 nan 8.210 nan 0.000 0.409 164 N N 0.943 119.610 118.700 -0.055 0.000 2.166 164 N HA -0.211 4.529 4.740 0.000 0.000 0.186 164 N C 1.884 177.385 175.510 -0.015 0.000 1.019 164 N CA 1.360 54.396 53.050 -0.023 0.000 0.856 164 N CB -0.019 38.471 38.487 0.005 0.000 0.993 164 N HN 0.372 nan 8.380 nan 0.000 0.426 165 Q N -1.000 118.750 119.800 -0.085 0.000 2.084 165 Q HA -0.018 4.322 4.340 0.000 0.000 0.202 165 Q C 2.076 178.029 176.000 -0.078 0.000 0.978 165 Q CA 1.440 57.119 55.803 -0.207 0.000 0.844 165 Q CB -0.338 28.001 28.738 -0.665 0.000 0.898 165 Q HN 0.504 nan 8.270 nan 0.000 0.426 166 G N 0.433 109.202 108.800 -0.052 0.000 2.394 166 G HA2 -0.165 3.795 3.960 0.000 0.000 0.215 166 G HA3 -0.165 3.795 3.960 0.000 0.000 0.215 166 G C 1.446 176.335 174.900 -0.018 0.000 1.165 166 G CA 0.689 45.787 45.100 -0.002 0.000 0.784 166 G HN 0.404 nan 8.290 nan 0.000 0.535 167 A N 0.429 123.214 122.820 -0.059 0.000 2.067 167 A HA 0.121 4.441 4.320 0.000 0.000 0.219 167 A C 2.223 179.840 177.584 0.054 0.000 1.158 167 A CA 2.181 54.200 52.037 -0.030 0.000 0.661 167 A CB -0.419 18.547 19.000 -0.057 0.000 0.801 167 A HN 0.550 nan 8.150 nan 0.000 0.452 168 T N -3.906 110.698 114.554 0.082 0.000 3.228 168 T HA 0.397 4.747 4.350 0.000 0.000 0.278 168 T C 1.058 175.826 174.700 0.114 0.000 1.014 168 T CA -0.004 62.174 62.100 0.130 0.000 0.904 168 T CB -0.136 68.843 68.868 0.185 0.000 1.110 168 T HN 0.263 nan 8.240 nan 0.000 0.541 169 I N 0.830 121.459 120.570 0.099 0.000 2.876 169 I HA -0.004 4.166 4.170 0.000 0.000 0.264 169 I C 1.876 178.014 176.117 0.035 0.000 1.204 169 I CA 0.436 61.785 61.300 0.083 0.000 1.485 169 I CB 0.251 38.331 38.000 0.133 0.000 1.103 169 I HN 0.254 nan 8.210 nan 0.000 0.446 170 S N -0.354 115.379 115.700 0.056 0.000 2.436 170 S HA -0.039 4.431 4.470 0.000 0.000 0.228 170 S C 1.657 176.293 174.600 0.060 0.000 1.014 170 S CA 0.886 59.115 58.200 0.048 0.000 0.950 170 S CB 0.301 63.539 63.200 0.063 0.000 0.784 170 S HN 0.272 nan 8.310 nan 0.000 0.504 171 V N 1.843 121.808 119.914 0.085 0.000 2.784 171 V HA 0.091 4.211 4.120 0.000 0.000 0.231 171 V C 1.804 177.972 176.094 0.123 0.000 1.128 171 V CA 0.720 63.095 62.300 0.125 0.000 1.178 171 V CB -0.622 31.301 31.823 0.166 0.000 0.943 171 V HN 0.271 nan 8.190 nan 0.000 0.500 172 N N 0.655 119.421 118.700 0.109 0.000 2.106 172 N HA -0.062 4.678 4.740 0.000 0.000 0.188 172 N C -0.710 174.759 175.510 -0.068 0.000 1.029 172 N CA 1.560 54.681 53.050 0.118 0.000 0.848 172 N CB -1.605 37.063 38.487 0.303 0.000 1.007 172 N HN 0.360 nan 8.380 nan 0.000 0.423 173 P HA -0.035 nan 4.420 nan 0.000 0.216 173 P C 1.545 178.782 177.300 -0.106 0.000 1.153 173 P CA 0.888 63.698 63.100 -0.484 0.000 0.848 173 P CB 0.017 31.372 31.700 -0.575 0.000 0.787 174 L N -1.681 119.517 121.223 -0.042 0.000 2.093 174 L HA -0.112 4.228 4.340 0.000 0.000 0.208 174 L C 2.286 179.228 176.870 0.120 0.000 1.085 174 L CA 1.595 56.463 54.840 0.047 0.000 0.755 174 L CB -1.787 40.297 42.059 0.042 0.000 0.904 174 L HN 0.027 nan 8.230 nan 0.000 0.435 175 T N 0.418 115.040 114.554 0.112 0.000 2.684 175 T HA -0.189 4.161 4.350 0.000 0.000 0.267 175 T C 2.079 176.629 174.700 -0.249 0.000 1.036 175 T CA 1.595 63.733 62.100 0.063 0.000 1.148 175 T CB -0.197 68.746 68.868 0.126 0.000 0.863 175 T HN 0.452 nan 8.240 nan 0.000 0.436 176 A N 0.262 123.002 122.820 -0.133 0.000 1.877 176 A HA -0.109 4.211 4.320 0.000 0.000 0.216 176 A C 2.099 179.618 177.584 -0.107 0.000 1.186 176 A CA 1.697 53.646 52.037 -0.146 0.000 0.620 176 A CB -1.125 17.899 19.000 0.040 0.000 0.822 176 A HN 0.593 nan 8.150 nan 0.000 0.443 177 Y N 0.376 120.629 120.300 -0.078 0.000 2.097 177 Y HA -0.201 4.349 4.550 0.000 0.000 0.282 177 Y C 2.098 177.982 175.900 -0.027 0.000 1.152 177 Y CA 2.141 60.226 58.100 -0.025 0.000 1.136 177 Y CB -0.325 38.126 38.460 -0.014 0.000 0.975 177 Y HN 0.222 nan 8.280 nan 0.000 0.498 178 L N -0.616 120.698 121.223 0.152 0.000 2.046 178 L HA -0.297 4.043 4.340 0.000 0.000 0.208 178 L C 2.540 179.470 176.870 0.100 0.000 1.077 178 L CA 1.609 56.547 54.840 0.162 0.000 0.747 178 L CB -0.536 41.701 42.059 0.297 0.000 0.896 178 L HN 0.338 nan 8.230 nan 0.000 0.432 179 M N -0.792 118.656 119.600 -0.253 0.000 2.159 179 M HA -0.211 4.269 4.480 0.000 0.000 0.263 179 M C 2.154 178.394 176.300 -0.100 0.000 1.063 179 M CA 1.691 56.826 55.300 -0.274 0.000 1.110 179 M CB -0.288 31.911 32.600 -0.668 0.000 1.374 179 M HN 0.266 nan 8.290 nan 0.000 0.411 180 L N -0.690 120.413 121.223 -0.201 0.000 2.313 180 L HA -0.071 4.269 4.340 0.000 0.000 0.214 180 L C 2.253 179.114 176.870 -0.016 0.000 1.119 180 L CA 1.223 55.959 54.840 -0.174 0.000 0.809 180 L CB -0.439 41.481 42.059 -0.232 0.000 0.933 180 L HN 0.449 nan 8.230 nan 0.000 0.449 181 T N -7.317 107.202 114.554 -0.059 0.000 2.958 181 T HA -0.025 4.325 4.350 0.000 0.000 0.256 181 T C 1.535 176.263 174.700 0.047 0.000 0.983 181 T CA -0.164 61.926 62.100 -0.016 0.000 0.924 181 T CB -0.132 68.614 68.868 -0.203 0.000 1.136 181 T HN 0.251 nan 8.240 nan 0.000 0.506 182 H N -0.735 118.288 119.070 -0.078 0.000 2.553 182 H HA 0.247 4.803 4.556 0.000 0.000 0.265 182 H C 0.500 175.481 175.328 -0.577 0.000 0.964 182 H CA 0.417 56.289 56.048 -0.293 0.000 1.156 182 H CB 0.421 29.972 29.762 -0.351 0.000 1.411 182 H HN 0.461 nan 8.280 nan 0.000 0.558 183 Y N -1.035 119.258 120.300 -0.010 0.000 2.638 183 Y HA 0.217 4.767 4.550 -0.000 0.000 0.275 183 Y C 0.379 176.249 175.900 -0.050 0.000 1.122 183 Y CA 0.158 58.232 58.100 -0.043 0.000 1.266 183 Y CB 1.132 39.605 38.460 0.022 0.000 1.317 183 Y HN -0.069 nan 8.280 nan 0.000 0.501 184 V N 0.720 120.685 119.914 0.084 0.000 2.932 184 V HA 0.375 4.495 4.120 0.000 0.000 0.307 184 V C -1.451 174.630 176.094 -0.020 0.000 1.147 184 V CA -1.266 61.050 62.300 0.026 0.000 0.951 184 V CB 2.155 34.002 31.823 0.039 0.000 1.031 184 V HN 0.085 nan 8.190 nan 0.000 0.426 185 K N 6.479 126.861 120.400 -0.031 0.000 2.262 185 K HA 0.540 4.860 4.320 0.000 0.000 0.282 185 K C -1.073 175.462 176.600 -0.108 0.000 1.066 185 K CA -0.517 55.744 56.287 -0.044 0.000 0.901 185 K CB 0.638 33.133 32.500 -0.007 0.000 1.089 185 K HN 0.724 nan 8.250 nan 0.000 0.476 186 L N 4.059 125.115 121.223 -0.277 0.000 2.292 186 L HA 0.215 4.555 4.340 0.000 0.000 0.284 186 L C 0.217 176.958 176.870 -0.217 0.000 1.065 186 L CA -0.730 53.857 54.840 -0.422 0.000 0.806 186 L CB 1.514 42.922 42.059 -1.085 0.000 1.175 186 L HN 0.662 nan 8.230 nan 0.000 0.431 187 T N 4.408 118.916 114.554 -0.078 0.000 2.769 187 T HA 0.157 4.507 4.350 0.000 0.000 0.293 187 T C -2.256 172.498 174.700 0.091 0.000 0.931 187 T CA -0.879 61.239 62.100 0.030 0.000 1.139 187 T CB 0.451 69.339 68.868 0.033 0.000 0.881 187 T HN 0.324 nan 8.240 nan 0.000 0.532 188 P HA 0.152 nan 4.420 nan 0.000 0.264 188 P C 1.124 178.489 177.300 0.107 0.000 1.183 188 P CA 0.839 64.077 63.100 0.230 0.000 0.763 188 P CB 0.305 32.112 31.700 0.180 0.000 0.807 189 G N 2.169 111.013 108.800 0.073 0.000 2.205 189 G HA2 -0.325 3.635 3.960 0.000 0.000 0.261 189 G HA3 -0.325 3.635 3.960 0.000 0.000 0.261 189 G C 0.915 175.805 174.900 -0.016 0.000 0.980 189 G CA 0.802 45.905 45.100 0.005 0.000 0.632 189 G HN 0.552 nan 8.290 nan 0.000 0.533 190 K N -0.678 119.722 120.400 -0.000 0.000 2.524 190 K HA 0.158 4.478 4.320 0.000 0.000 0.210 190 K C 0.201 176.812 176.600 0.019 0.000 1.340 190 K CA -0.015 56.284 56.287 0.020 0.000 0.880 190 K CB 0.364 32.900 32.500 0.060 0.000 1.616 190 K HN 0.206 nan 8.250 nan 0.000 0.457 191 D N -0.132 120.283 120.400 0.025 0.000 2.361 191 D HA 0.046 4.686 4.640 0.000 0.000 0.239 191 D C -0.573 175.738 176.300 0.018 0.000 1.200 191 D CA 0.456 54.509 54.000 0.088 0.000 0.915 191 D CB 0.457 41.256 40.800 -0.002 0.000 1.170 191 D HN 0.002 nan 8.370 nan 0.000 0.444 192 W N 0.478 121.781 121.300 0.005 0.000 2.864 192 W HA 0.470 5.130 4.660 -0.000 0.000 0.343 192 W C -0.389 176.191 176.519 0.103 0.000 1.109 192 W CA -1.008 56.352 57.345 0.024 0.000 1.192 192 W CB 0.728 30.194 29.460 0.010 0.000 1.426 192 W HN 0.197 nan 8.180 nan 0.000 0.529 193 F N 1.515 121.619 119.950 0.257 0.000 2.577 193 F HA 0.854 5.381 4.527 0.000 0.000 0.318 193 F C -1.285 174.653 175.800 0.230 0.000 1.065 193 F CA -1.889 56.216 58.000 0.175 0.000 0.929 193 F CB 1.383 40.443 39.000 0.100 0.000 1.237 193 F HN 0.289 nan 8.300 nan 0.000 0.468 194 I N 3.027 123.813 120.570 0.359 0.000 2.545 194 I HA 0.469 4.639 4.170 0.000 0.000 0.292 194 I C -1.699 174.605 176.117 0.312 0.000 1.040 194 I CA -0.603 60.832 61.300 0.224 0.000 1.068 194 I CB 2.033 40.136 38.000 0.173 0.000 1.251 194 I HN 0.985 nan 8.210 nan 0.000 0.424 195 Q N 4.744 124.703 119.800 0.264 0.000 2.389 195 Q HA 0.499 4.839 4.340 0.000 0.000 0.277 195 Q C -1.759 174.359 176.000 0.197 0.000 1.082 195 Q CA -0.997 54.978 55.803 0.286 0.000 0.810 195 Q CB 1.999 30.975 28.738 0.397 0.000 1.374 195 Q HN 0.713 nan 8.270 nan 0.000 0.422 196 N N 0.304 119.107 118.700 0.171 0.000 2.538 196 N HA 0.531 5.271 4.740 0.000 0.000 0.292 196 N C 0.548 176.132 175.510 0.123 0.000 1.262 196 N CA -0.040 53.079 53.050 0.115 0.000 0.976 196 N CB 0.329 38.859 38.487 0.072 0.000 1.161 196 N HN 1.046 nan 8.380 nan 0.000 0.598 197 G N -2.412 106.438 108.800 0.083 0.000 2.249 197 G HA2 -0.197 3.763 3.960 0.000 0.000 0.273 197 G HA3 -0.197 3.763 3.960 0.000 0.000 0.273 197 G C 0.935 175.906 174.900 0.119 0.000 1.036 197 G CA 0.643 45.796 45.100 0.088 0.000 0.824 197 G HN 1.016 nan 8.290 nan 0.000 0.504 198 G N -0.206 108.658 108.800 0.105 0.000 2.485 198 G HA2 -0.037 3.923 3.960 0.000 0.000 0.221 198 G HA3 -0.037 3.923 3.960 0.000 0.000 0.221 198 G C 1.759 176.706 174.900 0.078 0.000 1.115 198 G CA 2.026 47.187 45.100 0.102 0.000 0.751 198 G HN 1.466 nan 8.290 nan 0.000 0.567 199 T N -0.895 113.698 114.554 0.064 0.000 3.100 199 T HA 0.215 4.565 4.350 0.000 0.000 0.253 199 T C 1.526 176.258 174.700 0.054 0.000 1.118 199 T CA 0.556 62.683 62.100 0.046 0.000 1.058 199 T CB -0.153 68.736 68.868 0.036 0.000 0.953 199 T HN 0.361 nan 8.240 nan 0.000 0.515 200 S N 0.918 116.668 115.700 0.084 0.000 2.580 200 S HA 0.582 5.052 4.470 0.000 0.000 0.266 200 S C 1.812 176.470 174.600 0.097 0.000 1.354 200 S CA -0.316 57.947 58.200 0.105 0.000 1.008 200 S CB 0.784 64.074 63.200 0.151 0.000 0.898 200 S HN 0.422 nan 8.310 nan 0.000 0.555 201 A N 1.499 124.387 122.820 0.113 0.000 1.883 201 A HA -0.027 4.293 4.320 0.000 0.000 0.217 201 A C 2.220 179.899 177.584 0.158 0.000 1.186 201 A CA 1.771 53.860 52.037 0.087 0.000 0.624 201 A CB -1.437 17.677 19.000 0.190 0.000 0.822 201 A HN 0.828 nan 8.150 nan 0.000 0.444 202 V N -0.011 120.073 119.914 0.283 0.000 2.287 202 V HA -0.208 3.912 4.120 0.000 0.000 0.248 202 V C 2.834 179.069 176.094 0.236 0.000 1.053 202 V CA 2.036 64.528 62.300 0.320 0.000 1.027 202 V CB -1.561 30.453 31.823 0.320 0.000 0.646 202 V HN 0.626 nan 8.190 nan 0.000 0.447 203 G N -0.306 108.626 108.800 0.220 0.000 2.442 203 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 203 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 203 G C 1.659 176.632 174.900 0.122 0.000 1.141 203 G CA 0.879 46.095 45.100 0.193 0.000 0.763 203 G HN 0.497 nan 8.290 nan 0.000 0.554 204 K N -0.717 119.701 120.400 0.029 0.000 2.097 204 K HA -0.011 4.309 4.320 0.000 0.000 0.205 204 K C 2.170 178.710 176.600 -0.099 0.000 1.050 204 K CA 0.906 57.149 56.287 -0.074 0.000 0.938 204 K CB -0.249 32.141 32.500 -0.184 0.000 0.718 204 K HN 0.474 nan 8.250 nan 0.000 0.442 205 Y N 0.767 121.119 120.300 0.087 0.000 2.200 205 Y HA -0.205 4.345 4.550 0.000 0.000 0.290 205 Y C 2.546 178.482 175.900 0.060 0.000 1.137 205 Y CA 0.857 58.999 58.100 0.070 0.000 1.163 205 Y CB -0.181 38.327 38.460 0.080 0.000 0.988 205 Y HN 0.084 nan 8.280 nan 0.000 0.518 206 A N -0.543 122.404 122.820 0.212 0.000 1.940 206 A HA -0.210 4.110 4.320 0.000 0.000 0.219 206 A C 2.350 180.098 177.584 0.273 0.000 1.176 206 A CA 2.087 54.217 52.037 0.156 0.000 0.631 206 A CB -0.960 18.116 19.000 0.127 0.000 0.814 206 A HN 0.395 nan 8.150 nan 0.000 0.446 207 S N -0.402 115.442 115.700 0.240 0.000 2.356 207 S HA -0.208 4.262 4.470 0.000 0.000 0.223 207 S C 2.144 176.796 174.600 0.087 0.000 1.032 207 S CA 1.585 59.897 58.200 0.187 0.000 1.005 207 S CB -0.338 62.910 63.200 0.081 0.000 0.867 207 S HN 0.711 nan 8.310 nan 0.000 0.449 208 Q N 0.401 120.222 119.800 0.035 0.000 2.050 208 Q HA -0.025 4.315 4.340 0.000 0.000 0.202 208 Q C 2.200 178.124 176.000 -0.126 0.000 0.980 208 Q CA 1.280 57.050 55.803 -0.055 0.000 0.840 208 Q CB -0.349 28.364 28.738 -0.040 0.000 0.898 208 Q HN 0.521 nan 8.270 nan 0.000 0.424 209 I N 0.297 120.844 120.570 -0.038 0.000 2.286 209 I HA -0.191 3.979 4.170 0.000 0.000 0.248 209 I C 2.321 178.355 176.117 -0.139 0.000 1.115 209 I CA 1.031 62.277 61.300 -0.089 0.000 1.392 209 I CB -0.672 37.389 38.000 0.102 0.000 1.065 209 I HN 0.288 nan 8.210 nan 0.000 0.418 210 G N 2.160 110.983 108.800 0.039 0.000 2.446 210 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 210 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 210 G C 1.674 176.553 174.900 -0.035 0.000 1.168 210 G CA 1.170 46.385 45.100 0.191 0.000 0.771 210 G HN 0.513 nan 8.290 nan 0.000 0.551 211 K N 0.308 120.663 120.400 -0.075 0.000 2.097 211 K HA 0.126 4.446 4.320 0.000 0.000 0.205 211 K C 2.347 178.815 176.600 -0.221 0.000 1.050 211 K CA 0.981 57.184 56.287 -0.140 0.000 0.938 211 K CB -0.473 31.947 32.500 -0.134 0.000 0.718 211 K HN 0.344 nan 8.250 nan 0.000 0.442 212 L N 1.073 122.103 121.223 -0.322 0.000 2.131 212 L HA -0.071 4.269 4.340 0.000 0.000 0.210 212 L C 2.080 178.772 176.870 -0.298 0.000 1.092 212 L CA 0.870 55.461 54.840 -0.416 0.000 0.759 212 L CB -0.306 41.232 42.059 -0.868 0.000 0.903 212 L HN 0.201 nan 8.230 nan 0.000 0.435 213 L N -0.533 120.457 121.223 -0.389 0.000 2.611 213 L HA 0.105 4.445 4.340 0.000 0.000 0.229 213 L C 0.527 177.120 176.870 -0.463 0.000 1.137 213 L CA -0.156 54.370 54.840 -0.524 0.000 0.901 213 L CB -0.347 41.052 42.059 -1.100 0.000 1.098 213 L HN 0.346 nan 8.230 nan 0.000 0.456 214 N N 0.673 119.218 118.700 -0.258 0.000 2.754 214 N HA -0.240 4.500 4.740 0.000 0.000 0.248 214 N C -0.547 175.024 175.510 0.101 0.000 1.093 214 N CA 0.573 53.572 53.050 -0.085 0.000 0.699 214 N CB -1.530 36.936 38.487 -0.034 0.000 1.016 214 N HN 0.282 nan 8.380 nan 0.000 0.552 215 F N 0.309 120.234 119.950 -0.042 0.000 2.404 215 F HA 0.377 4.904 4.527 -0.000 0.000 0.339 215 F C 1.244 176.932 175.800 -0.187 0.000 1.105 215 F CA -1.285 56.699 58.000 -0.026 0.000 1.087 215 F CB 0.811 39.922 39.000 0.186 0.000 1.143 215 F HN -0.086 nan 8.300 nan 0.000 0.491 216 N N 1.512 120.057 118.700 -0.258 0.000 2.503 216 N HA 0.332 5.072 4.740 0.000 0.000 0.267 216 N C -0.670 174.473 175.510 -0.611 0.000 1.214 216 N CA 0.009 52.577 53.050 -0.804 0.000 0.959 216 N CB 1.749 39.023 38.487 -2.021 0.000 1.142 216 N HN 0.686 nan 8.380 nan 0.000 0.455 217 S N -0.350 115.006 115.700 -0.574 0.000 2.567 217 S HA 0.600 5.070 4.470 0.000 0.000 0.270 217 S C -1.086 173.451 174.600 -0.104 0.000 1.152 217 S CA -0.922 56.969 58.200 -0.515 0.000 0.835 217 S CB 0.791 63.134 63.200 -1.428 0.000 1.115 217 S HN 0.362 nan 8.310 nan 0.000 0.459 218 I N 1.819 122.375 120.570 -0.023 0.000 2.436 218 I HA 0.476 4.646 4.170 0.000 0.000 0.289 218 I C -0.306 175.834 176.117 0.039 0.000 1.010 218 I CA -0.466 60.889 61.300 0.091 0.000 1.098 218 I CB 2.225 40.354 38.000 0.215 0.000 1.266 218 I HN 0.641 nan 8.210 nan 0.000 0.434 219 S N 4.754 120.482 115.700 0.047 0.000 2.475 219 S HA 0.573 5.043 4.470 0.000 0.000 0.298 219 S C -0.363 174.289 174.600 0.086 0.000 1.119 219 S CA -0.582 57.660 58.200 0.070 0.000 1.085 219 S CB 1.819 65.051 63.200 0.053 0.000 1.028 219 S HN 0.281 nan 8.310 nan 0.000 0.489 220 V N 5.487 125.456 119.914 0.092 0.000 2.417 220 V HA 0.608 4.728 4.120 0.000 0.000 0.291 220 V C 0.046 176.175 176.094 0.058 0.000 1.024 220 V CA -0.605 61.740 62.300 0.074 0.000 0.861 220 V CB 0.820 32.688 31.823 0.075 0.000 0.985 220 V HN 0.830 nan 8.190 nan 0.000 0.436 221 I N 1.589 122.182 120.570 0.039 0.000 3.074 221 I HA 0.712 4.882 4.170 0.000 0.000 0.310 221 I C -0.376 175.750 176.117 0.015 0.000 1.153 221 I CA -1.340 59.979 61.300 0.031 0.000 0.993 221 I CB 2.318 40.335 38.000 0.028 0.000 1.237 221 I HN 0.379 nan 8.210 nan 0.000 0.443 222 R N 1.710 122.219 120.500 0.014 0.000 2.441 222 R HA 0.207 4.547 4.340 0.000 0.000 0.284 222 R C -0.559 175.741 176.300 -0.000 0.000 1.070 222 R CA -0.583 55.520 56.100 0.006 0.000 1.047 222 R CB 0.518 30.825 30.300 0.011 0.000 1.016 222 R HN 0.595 nan 8.270 nan 0.000 0.477 223 D N 1.807 122.201 120.400 -0.010 0.000 2.378 223 D HA 0.028 4.668 4.640 0.000 0.000 0.238 223 D C -0.154 176.142 176.300 -0.006 0.000 1.180 223 D CA 0.402 54.394 54.000 -0.014 0.000 0.895 223 D CB 0.722 41.508 40.800 -0.022 0.000 1.192 223 D HN 0.475 nan 8.370 nan 0.000 0.438 224 R N 0.974 121.470 120.500 -0.006 0.000 2.733 224 R HA 0.312 4.652 4.340 0.000 0.000 0.272 224 R C -2.467 173.831 176.300 -0.003 0.000 1.029 224 R CA -1.255 54.844 56.100 -0.002 0.000 0.888 224 R CB -0.095 30.206 30.300 0.001 0.000 1.251 224 R HN 0.106 nan 8.270 nan 0.000 0.464 225 P HA -0.100 nan 4.420 nan 0.000 0.217 225 P C 0.219 177.518 177.300 -0.002 0.000 1.150 225 P CA 1.216 64.314 63.100 -0.002 0.000 0.832 225 P CB 0.063 31.762 31.700 -0.002 0.000 0.787 226 N N 0.070 118.769 118.700 -0.001 0.000 2.455 226 N HA 0.014 4.754 4.740 0.000 0.000 0.258 226 N C 1.117 176.628 175.510 0.000 0.000 1.158 226 N CA -0.190 52.860 53.050 -0.000 0.000 0.893 226 N CB -0.612 37.875 38.487 -0.000 0.000 1.173 226 N HN 0.003 nan 8.380 nan 0.000 0.503 227 L N 1.104 122.327 121.223 -0.000 0.000 1.997 227 L HA -0.234 4.106 4.340 0.000 0.000 0.216 227 L C 1.217 178.088 176.870 0.002 0.000 1.074 227 L CA 2.063 56.903 54.840 -0.000 0.000 0.763 227 L CB -0.639 41.418 42.059 -0.003 0.000 0.890 227 L HN 0.084 nan 8.230 nan 0.000 0.434 228 D N -0.597 119.805 120.400 0.003 0.000 2.133 228 D HA -0.259 4.381 4.640 0.000 0.000 0.195 228 D C 2.103 178.404 176.300 0.002 0.000 0.997 228 D CA 1.645 55.648 54.000 0.004 0.000 0.840 228 D CB -0.129 40.674 40.800 0.005 0.000 0.947 228 D HN 0.638 nan 8.370 nan 0.000 0.452 229 E N 0.403 120.603 120.200 0.001 0.000 2.072 229 E HA -0.126 4.224 4.350 0.000 0.000 0.191 229 E C 2.042 178.641 176.600 -0.002 0.000 0.985 229 E CA 0.708 57.108 56.400 -0.001 0.000 0.801 229 E CB 0.183 29.882 29.700 -0.001 0.000 0.750 229 E HN 0.034 nan 8.360 nan 0.000 0.452 230 V N 0.679 120.593 119.914 0.000 0.000 2.358 230 V HA -0.213 3.907 4.120 0.000 0.000 0.246 230 V C 2.464 178.558 176.094 0.000 0.000 1.047 230 V CA 1.265 63.566 62.300 0.001 0.000 1.035 230 V CB -0.175 31.651 31.823 0.004 0.000 0.658 230 V HN 0.196 nan 8.190 nan 0.000 0.452 231 V N 0.437 120.352 119.914 0.002 0.000 2.287 231 V HA -0.295 3.825 4.120 0.000 0.000 0.248 231 V C 2.740 178.830 176.094 -0.008 0.000 1.053 231 V CA 2.218 64.518 62.300 0.001 0.000 1.027 231 V CB -1.155 30.671 31.823 0.006 0.000 0.646 231 V HN 0.565 nan 8.190 nan 0.000 0.447 232 A N -0.801 122.015 122.820 -0.007 0.000 1.908 232 A HA -0.259 4.061 4.320 0.000 0.000 0.218 232 A C 2.565 180.139 177.584 -0.016 0.000 1.181 232 A CA 2.353 54.382 52.037 -0.013 0.000 0.627 232 A CB -0.875 18.119 19.000 -0.009 0.000 0.818 232 A HN 0.494 nan 8.150 nan 0.000 0.445 233 S N -0.514 115.178 115.700 -0.013 0.000 2.368 233 S HA -0.106 4.364 4.470 0.000 0.000 0.225 233 S C 1.929 176.518 174.600 -0.019 0.000 1.030 233 S CA 1.508 59.700 58.200 -0.015 0.000 0.999 233 S CB -0.479 62.714 63.200 -0.010 0.000 0.844 233 S HN 0.492 nan 8.310 nan 0.000 0.459 234 L N 0.671 121.885 121.223 -0.015 0.000 2.093 234 L HA -0.052 4.288 4.340 0.000 0.000 0.208 234 L C 2.630 179.483 176.870 -0.029 0.000 1.085 234 L CA 1.241 56.072 54.840 -0.015 0.000 0.755 234 L CB -0.481 41.577 42.059 -0.003 0.000 0.904 234 L HN 0.292 nan 8.230 nan 0.000 0.435 235 K N 0.209 120.588 120.400 -0.035 0.000 2.097 235 K HA -0.178 4.142 4.320 0.000 0.000 0.206 235 K C 1.936 178.504 176.600 -0.052 0.000 1.049 235 K CA 1.263 57.519 56.287 -0.052 0.000 0.933 235 K CB -0.084 32.384 32.500 -0.054 0.000 0.717 235 K HN 0.376 nan 8.250 nan 0.000 0.442 236 E N 0.919 121.094 120.200 -0.041 0.000 2.110 236 E HA -0.148 4.202 4.350 0.000 0.000 0.193 236 E C 1.956 178.528 176.600 -0.048 0.000 0.988 236 E CA 0.831 57.206 56.400 -0.042 0.000 0.804 236 E CB -0.059 29.622 29.700 -0.032 0.000 0.745 236 E HN 0.242 nan 8.360 nan 0.000 0.458 237 L N -0.928 120.269 121.223 -0.043 0.000 2.275 237 L HA -0.054 4.286 4.340 0.000 0.000 0.215 237 L C 1.714 178.552 176.870 -0.052 0.000 1.119 237 L CA 1.038 55.850 54.840 -0.046 0.000 0.790 237 L CB 0.035 42.070 42.059 -0.039 0.000 0.919 237 L HN 0.398 nan 8.230 nan 0.000 0.443 238 G N -1.586 107.180 108.800 -0.055 0.000 2.613 238 G HA2 -0.092 3.868 3.960 0.000 0.000 0.199 238 G HA3 -0.092 3.868 3.960 0.000 0.000 0.199 238 G C 0.309 175.163 174.900 -0.078 0.000 0.991 238 G CA -0.209 44.851 45.100 -0.066 0.000 0.756 238 G HN 0.341 nan 8.290 nan 0.000 0.515 239 A N 0.911 123.690 122.820 -0.068 0.000 2.520 239 A HA 0.585 4.905 4.320 0.000 0.000 0.245 239 A C 1.526 179.030 177.584 -0.135 0.000 1.072 239 A CA 1.535 53.513 52.037 -0.098 0.000 0.761 239 A CB 0.302 19.267 19.000 -0.057 0.000 1.004 239 A HN 0.546 nan 8.150 nan 0.000 0.499 240 T N 1.683 116.124 114.554 -0.188 0.000 2.851 240 T HA 0.026 4.377 4.350 0.000 0.000 0.262 240 T C 0.666 175.241 174.700 -0.208 0.000 1.043 240 T CA 1.147 63.113 62.100 -0.222 0.000 1.140 240 T CB -0.029 68.626 68.868 -0.354 0.000 0.872 240 T HN 0.722 nan 8.240 nan 0.000 0.446 241 Q N 0.197 119.893 119.800 -0.174 0.000 2.421 241 Q HA 0.634 4.974 4.340 0.000 0.000 0.280 241 Q C -1.483 174.481 176.000 -0.060 0.000 1.085 241 Q CA -0.549 55.109 55.803 -0.242 0.000 0.807 241 Q CB 3.079 31.427 28.738 -0.651 0.000 1.405 241 Q HN 0.071 nan 8.270 nan 0.000 0.419 242 V N 2.781 122.695 119.914 -0.000 0.000 2.577 242 V HA 0.624 4.744 4.120 0.000 0.000 0.303 242 V C -0.166 175.994 176.094 0.110 0.000 1.042 242 V CA -0.706 61.625 62.300 0.053 0.000 0.872 242 V CB 1.786 33.623 31.823 0.023 0.000 0.998 242 V HN 0.733 nan 8.190 nan 0.000 0.423 243 I N 1.272 121.911 120.570 0.115 0.000 3.042 243 I HA 0.896 5.066 4.170 0.000 0.000 0.310 243 I C 0.285 176.400 176.117 -0.003 0.000 1.117 243 I CA -0.603 60.735 61.300 0.063 0.000 1.003 243 I CB 2.572 40.643 38.000 0.119 0.000 1.228 243 I HN 0.632 nan 8.210 nan 0.000 0.443 244 T N -1.121 113.387 114.554 -0.078 0.000 2.824 244 T HA 0.327 4.677 4.350 0.000 0.000 0.277 244 T C 0.745 175.410 174.700 -0.058 0.000 0.975 244 T CA -0.422 61.643 62.100 -0.060 0.000 0.966 244 T CB 1.334 70.154 68.868 -0.080 0.000 1.054 244 T HN 0.687 nan 8.240 nan 0.000 0.533 245 E N 0.507 120.687 120.200 -0.033 0.000 2.204 245 E HA -0.110 4.240 4.350 0.000 0.000 0.194 245 E C 1.648 178.222 176.600 -0.044 0.000 0.989 245 E CA 0.944 57.330 56.400 -0.023 0.000 0.824 245 E CB -0.188 29.506 29.700 -0.009 0.000 0.756 245 E HN 0.645 nan 8.360 nan 0.000 0.477 246 D N 0.852 121.213 120.400 -0.066 0.000 2.117 246 D HA -0.139 4.502 4.640 0.000 0.000 0.198 246 D C 1.925 178.156 176.300 -0.115 0.000 0.982 246 D CA 0.853 54.808 54.000 -0.076 0.000 0.828 246 D CB -0.093 40.661 40.800 -0.076 0.000 0.967 246 D HN 0.296 nan 8.370 nan 0.000 0.464 247 Q N 0.305 119.981 119.800 -0.207 0.000 2.167 247 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 247 Q C 1.899 177.829 176.000 -0.117 0.000 0.970 247 Q CA 0.743 56.324 55.803 -0.370 0.000 0.855 247 Q CB -0.049 28.196 28.738 -0.821 0.000 0.911 247 Q HN 0.120 nan 8.270 nan 0.000 0.438 248 N N 1.148 119.815 118.700 -0.055 0.000 2.166 248 N HA -0.143 4.597 4.740 0.000 0.000 0.186 248 N C 0.875 176.389 175.510 0.008 0.000 1.019 248 N CA 1.376 54.435 53.050 0.015 0.000 0.856 248 N CB -0.131 38.365 38.487 0.014 0.000 0.993 248 N HN 0.264 nan 8.380 nan 0.000 0.426 249 N N -1.008 117.684 118.700 -0.013 0.000 2.494 249 N HA -0.046 4.694 4.740 0.000 0.000 0.182 249 N C -0.267 175.240 175.510 -0.004 0.000 1.076 249 N CA -0.069 52.973 53.050 -0.012 0.000 0.908 249 N CB 0.059 38.535 38.487 -0.019 0.000 0.967 249 N HN 0.022 nan 8.380 nan 0.000 0.449 250 S N 0.831 116.537 115.700 0.011 0.000 2.474 250 S HA 0.154 4.624 4.470 0.000 0.000 0.276 250 S C 1.118 175.747 174.600 0.049 0.000 1.227 250 S CA -0.631 57.590 58.200 0.035 0.000 1.050 250 S CB 1.155 64.387 63.200 0.053 0.000 0.939 250 S HN 0.227 nan 8.310 nan 0.000 0.490 251 R N 3.582 124.091 120.500 0.016 0.000 2.090 251 R HA -0.029 4.311 4.340 0.000 0.000 0.228 251 R C 1.487 177.784 176.300 -0.005 0.000 1.110 251 R CA 1.185 57.282 56.100 -0.005 0.000 0.973 251 R CB -0.152 30.139 30.300 -0.016 0.000 0.869 251 R HN 0.652 nan 8.270 nan 0.000 0.440 252 E N 0.117 120.327 120.200 0.016 0.000 2.085 252 E HA -0.227 4.123 4.350 0.000 0.000 0.194 252 E C 1.621 178.237 176.600 0.025 0.000 0.994 252 E CA 1.157 57.566 56.400 0.015 0.000 0.801 252 E CB -0.299 29.420 29.700 0.032 0.000 0.743 252 E HN 0.329 nan 8.360 nan 0.000 0.453 253 F N 1.229 121.117 119.950 -0.103 0.000 2.407 253 F HA 0.048 4.575 4.527 0.000 0.000 0.299 253 F C 2.102 177.783 175.800 -0.197 0.000 1.097 253 F CA 0.984 58.897 58.000 -0.145 0.000 1.422 253 F CB -0.389 38.537 39.000 -0.123 0.000 1.067 253 F HN -0.009 nan 8.300 nan 0.000 0.539 254 G N 1.343 110.067 108.800 -0.126 0.000 2.574 254 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 254 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 254 G C -0.538 174.144 174.900 -0.363 0.000 1.173 254 G CA 1.170 46.142 45.100 -0.213 0.000 0.772 254 G HN 0.286 nan 8.290 nan 0.000 0.585 255 P HA -0.025 nan 4.420 nan 0.000 0.219 255 P C 1.969 178.961 177.300 -0.513 0.000 1.146 255 P CA 1.623 64.518 63.100 -0.341 0.000 0.808 255 P CB -0.187 31.366 31.700 -0.245 0.000 0.779 256 T N -0.694 113.394 114.554 -0.777 0.000 2.708 256 T HA -0.098 4.252 4.350 0.000 0.000 0.266 256 T C 1.749 175.608 174.700 -1.402 0.000 1.037 256 T CA 1.079 62.519 62.100 -1.101 0.000 1.146 256 T CB -0.809 67.116 68.868 -1.572 0.000 0.865 256 T HN 0.088 nan 8.240 nan 0.000 0.435 257 I N 0.725 120.526 120.570 -1.282 0.000 2.202 257 I HA -0.151 4.019 4.170 0.000 0.000 0.242 257 I C 2.588 178.368 176.117 -0.562 0.000 1.091 257 I CA 1.235 61.969 61.300 -0.943 0.000 1.368 257 I CB -0.253 37.449 38.000 -0.497 0.000 1.058 257 I HN 0.153 nan 8.210 nan 0.000 0.410 258 K N 0.846 120.973 120.400 -0.456 0.000 2.103 258 K HA -0.270 4.050 4.320 0.000 0.000 0.207 258 K C 2.043 178.486 176.600 -0.263 0.000 1.048 258 K CA 1.632 57.734 56.287 -0.308 0.000 0.930 258 K CB 0.025 32.378 32.500 -0.244 0.000 0.716 258 K HN 0.090 nan 8.250 nan 0.000 0.444 259 E N -0.069 119.942 120.200 -0.315 0.000 2.072 259 E HA -0.170 4.180 4.350 0.000 0.000 0.191 259 E C 1.486 178.058 176.600 -0.046 0.000 0.985 259 E CA 1.455 57.742 56.400 -0.189 0.000 0.801 259 E CB -0.238 29.326 29.700 -0.226 0.000 0.750 259 E HN 0.352 nan 8.360 nan 0.000 0.452 260 W N 0.808 121.983 121.300 -0.208 0.000 2.317 260 W HA -0.143 4.517 4.660 -0.000 0.000 0.318 260 W C 2.259 178.662 176.519 -0.193 0.000 1.227 260 W CA 0.915 58.156 57.345 -0.173 0.000 1.269 260 W CB -1.231 28.046 29.460 -0.305 0.000 1.155 260 W HN 0.176 nan 8.180 nan 0.000 0.484 261 I N 0.077 120.500 120.570 -0.245 0.000 2.226 261 I HA -0.322 3.848 4.170 0.000 0.000 0.245 261 I C 2.516 178.639 176.117 0.010 0.000 1.100 261 I CA 1.657 62.749 61.300 -0.348 0.000 1.374 261 I CB -0.717 36.980 38.000 -0.505 0.000 1.057 261 I HN -0.075 nan 8.210 nan 0.000 0.413 262 K N 0.582 120.972 120.400 -0.017 0.000 2.032 262 K HA -0.233 4.087 4.320 0.000 0.000 0.209 262 K C 2.265 178.912 176.600 0.079 0.000 1.048 262 K CA 1.420 57.720 56.287 0.022 0.000 0.927 262 K CB 0.020 32.511 32.500 -0.016 0.000 0.712 262 K HN 0.198 nan 8.250 nan 0.000 0.441 263 Q N 0.243 120.107 119.800 0.107 0.000 2.226 263 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 263 Q C 2.123 178.221 176.000 0.162 0.000 0.975 263 Q CA 1.718 57.596 55.803 0.126 0.000 0.866 263 Q CB -0.157 28.666 28.738 0.142 0.000 0.915 263 Q HN 0.480 nan 8.270 nan 0.000 0.440 264 S N -1.210 114.645 115.700 0.257 0.000 2.453 264 S HA 0.044 4.514 4.470 0.000 0.000 0.231 264 S C 1.588 176.304 174.600 0.193 0.000 1.005 264 S CA 1.010 59.376 58.200 0.277 0.000 0.949 264 S CB -0.051 63.478 63.200 0.549 0.000 0.774 264 S HN 0.480 nan 8.310 nan 0.000 0.510 265 G N 0.254 109.156 108.800 0.171 0.000 2.179 265 G HA2 -0.118 3.842 3.960 0.000 0.000 0.260 265 G HA3 -0.118 3.842 3.960 0.000 0.000 0.260 265 G C 0.445 175.426 174.900 0.135 0.000 0.977 265 G CA 0.193 45.364 45.100 0.119 0.000 0.641 265 G HN 1.102 nan 8.290 nan 0.000 0.533 266 G N -1.020 107.910 108.800 0.217 0.000 2.702 266 G HA2 0.696 4.656 3.960 0.000 0.000 0.254 266 G HA3 0.696 4.656 3.960 0.000 0.000 0.254 266 G C -0.490 174.540 174.900 0.217 0.000 1.380 266 G CA -0.108 45.128 45.100 0.227 0.000 1.042 266 G HN 0.407 nan 8.290 nan 0.000 0.557 267 E N -1.604 118.735 120.200 0.231 0.000 2.367 267 E HA 0.522 4.872 4.350 0.000 0.000 0.273 267 E C -0.929 175.784 176.600 0.189 0.000 0.903 267 E CA -0.999 55.488 56.400 0.144 0.000 0.764 267 E CB 2.410 32.163 29.700 0.089 0.000 1.252 267 E HN 0.572 nan 8.360 nan 0.000 0.446 268 A N 2.293 125.169 122.820 0.093 0.000 2.316 268 A HA 0.222 4.542 4.320 0.000 0.000 0.311 268 A C 0.263 177.922 177.584 0.125 0.000 1.339 268 A CA -0.066 52.051 52.037 0.134 0.000 0.960 268 A CB 0.021 19.041 19.000 0.034 0.000 1.152 268 A HN 0.561 nan 8.150 nan 0.000 0.547 269 K N 1.192 121.677 120.400 0.141 0.000 2.354 269 K HA 0.249 4.569 4.320 0.000 0.000 0.194 269 K C -0.416 176.253 176.600 0.116 0.000 1.045 269 K CA 0.209 56.560 56.287 0.106 0.000 1.026 269 K CB 0.397 32.934 32.500 0.062 0.000 0.866 269 K HN 0.539 nan 8.250 nan 0.000 0.530 270 L N 0.139 121.455 121.223 0.155 0.000 2.431 270 L HA 0.580 4.920 4.340 0.000 0.000 0.266 270 L C -1.961 175.044 176.870 0.226 0.000 0.978 270 L CA -0.715 54.219 54.840 0.157 0.000 0.822 270 L CB 2.019 44.138 42.059 0.100 0.000 1.310 270 L HN -0.040 nan 8.230 nan 0.000 0.409 271 A N 5.543 128.485 122.820 0.203 0.000 2.355 271 A HA 0.816 5.136 4.320 0.000 0.000 0.317 271 A C -1.533 176.175 177.584 0.205 0.000 1.094 271 A CA -0.524 51.651 52.037 0.231 0.000 0.764 271 A CB 1.054 20.190 19.000 0.227 0.000 1.230 271 A HN 0.680 nan 8.150 nan 0.000 0.448 272 L N 2.505 123.877 121.223 0.248 0.000 2.298 272 L HA 0.430 4.770 4.340 0.000 0.000 0.284 272 L C -0.320 176.735 176.870 0.309 0.000 1.013 272 L CA -0.712 54.292 54.840 0.272 0.000 0.824 272 L CB 1.547 43.759 42.059 0.256 0.000 1.221 272 L HN 0.793 nan 8.230 nan 0.000 0.418 273 N N 2.530 121.388 118.700 0.263 0.000 2.443 273 N HA 0.337 5.077 4.740 0.000 0.000 0.269 273 N C 0.011 175.388 175.510 -0.222 0.000 0.985 273 N CA -0.714 52.384 53.050 0.079 0.000 0.921 273 N CB 1.394 39.926 38.487 0.075 0.000 1.195 273 N HN 0.682 nan 8.380 nan 0.000 0.492 274 C N 1.816 120.891 119.300 -0.376 0.000 3.240 274 C HA 0.513 4.973 4.460 0.000 0.000 0.271 274 C C 0.795 175.611 174.990 -0.290 0.000 1.534 274 C CA -0.395 58.231 59.018 -0.652 0.000 1.796 274 C CB -1.280 25.784 27.740 -1.127 0.000 2.892 274 C HN 0.452 nan 8.230 nan 0.000 0.566 275 V N 1.282 121.102 119.914 -0.157 0.000 2.911 275 V HA 0.634 4.754 4.120 0.000 0.000 0.237 275 V C 1.740 177.793 176.094 -0.069 0.000 1.156 275 V CA 1.613 63.862 62.300 -0.085 0.000 1.180 275 V CB -0.579 31.226 31.823 -0.030 0.000 0.932 275 V HN 1.132 nan 8.190 nan 0.000 0.483 276 G N -0.509 108.261 108.800 -0.049 0.000 2.728 276 G HA2 0.358 4.318 3.960 0.000 0.000 0.294 276 G HA3 0.358 4.318 3.960 0.000 0.000 0.294 276 G C 0.506 175.404 174.900 -0.004 0.000 1.342 276 G CA -0.460 44.623 45.100 -0.028 0.000 0.866 276 G HN 1.759 nan 8.290 nan 0.000 0.534 277 G N -0.740 108.064 108.800 0.006 0.000 2.575 277 G HA2 -0.176 3.784 3.960 0.000 0.000 0.267 277 G HA3 -0.176 3.784 3.960 0.000 0.000 0.267 277 G C 1.074 175.978 174.900 0.007 0.000 1.264 277 G CA 1.149 46.256 45.100 0.013 0.000 0.935 277 G HN 1.571 nan 8.290 nan 0.000 0.568 278 K N -0.051 120.352 120.400 0.005 0.000 2.103 278 K HA -0.045 4.275 4.320 0.000 0.000 0.207 278 K C 2.964 179.561 176.600 -0.004 0.000 1.048 278 K CA 1.691 57.976 56.287 -0.002 0.000 0.930 278 K CB -0.347 32.152 32.500 -0.002 0.000 0.716 278 K HN 0.402 nan 8.250 nan 0.000 0.444 279 S N 1.048 116.750 115.700 0.003 0.000 2.359 279 S HA -0.179 4.291 4.470 0.000 0.000 0.224 279 S C 2.118 176.724 174.600 0.010 0.000 1.035 279 S CA 1.992 60.197 58.200 0.008 0.000 1.018 279 S CB -0.297 62.911 63.200 0.013 0.000 0.876 279 S HN 0.463 nan 8.310 nan 0.000 0.448 280 S N 0.120 115.825 115.700 0.009 0.000 2.399 280 S HA -0.090 4.380 4.470 0.000 0.000 0.231 280 S C 1.889 176.482 174.600 -0.011 0.000 1.022 280 S CA 1.665 59.877 58.200 0.020 0.000 0.983 280 S CB -1.319 61.899 63.200 0.030 0.000 0.803 280 S HN 0.603 nan 8.310 nan 0.000 0.480 281 T N 1.815 116.350 114.554 -0.032 0.000 2.737 281 T HA 0.084 4.434 4.350 0.000 0.000 0.265 281 T C 2.075 176.715 174.700 -0.100 0.000 1.038 281 T CA 1.325 63.376 62.100 -0.082 0.000 1.144 281 T CB -1.190 67.642 68.868 -0.060 0.000 0.866 281 T HN 0.614 nan 8.240 nan 0.000 0.434 282 G N 2.367 111.136 108.800 -0.053 0.000 2.446 282 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 282 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 282 G C 1.613 176.491 174.900 -0.038 0.000 1.168 282 G CA 1.073 46.148 45.100 -0.042 0.000 0.771 282 G HN 0.679 nan 8.290 nan 0.000 0.551 283 I N -1.093 119.471 120.570 -0.010 0.000 2.439 283 I HA 0.165 4.335 4.170 0.000 0.000 0.251 283 I C 2.808 178.912 176.117 -0.021 0.000 1.139 283 I CA 1.227 62.539 61.300 0.020 0.000 1.438 283 I CB -0.396 37.650 38.000 0.076 0.000 1.085 283 I HN 0.134 nan 8.210 nan 0.000 0.427 284 A N 1.952 124.709 122.820 -0.106 0.000 1.902 284 A HA -0.151 4.169 4.320 0.000 0.000 0.217 284 A C 2.486 179.847 177.584 -0.371 0.000 1.181 284 A CA 1.561 53.409 52.037 -0.315 0.000 0.623 284 A CB -0.684 17.902 19.000 -0.691 0.000 0.818 284 A HN 0.451 nan 8.150 nan 0.000 0.443 285 R N -0.339 119.993 120.500 -0.280 0.000 2.152 285 R HA -0.091 4.249 4.340 0.000 0.000 0.232 285 R C 1.685 177.905 176.300 -0.133 0.000 1.117 285 R CA 1.535 57.507 56.100 -0.214 0.000 0.981 285 R CB -0.189 30.021 30.300 -0.151 0.000 0.870 285 R HN 0.495 nan 8.270 nan 0.000 0.451 286 K N 0.172 120.518 120.400 -0.091 0.000 2.459 286 K HA 0.086 4.406 4.320 0.000 0.000 0.193 286 K C 0.307 176.878 176.600 -0.049 0.000 1.030 286 K CA 0.174 56.420 56.287 -0.068 0.000 1.026 286 K CB 0.190 32.666 32.500 -0.040 0.000 0.809 286 K HN 0.082 nan 8.250 nan 0.000 0.504 287 L N 1.677 122.888 121.223 -0.020 0.000 2.452 287 L HA 0.049 4.389 4.340 0.000 0.000 0.267 287 L C 0.350 177.231 176.870 0.018 0.000 1.188 287 L CA -0.478 54.382 54.840 0.034 0.000 0.821 287 L CB 0.300 42.430 42.059 0.118 0.000 1.102 287 L HN 0.082 nan 8.230 nan 0.000 0.470 288 N N 0.665 119.384 118.700 0.032 0.000 2.317 288 N HA 0.071 4.811 4.740 0.000 0.000 0.245 288 N C -0.255 175.290 175.510 0.058 0.000 1.294 288 N CA -0.340 52.726 53.050 0.025 0.000 0.924 288 N CB 0.202 38.706 38.487 0.028 0.000 1.186 288 N HN 0.465 nan 8.380 nan 0.000 0.495 289 N N 1.763 120.495 118.700 0.053 0.000 2.374 289 N HA 0.002 4.742 4.740 0.000 0.000 0.241 289 N C -0.201 175.361 175.510 0.087 0.000 1.262 289 N CA 0.440 53.536 53.050 0.076 0.000 0.880 289 N CB -0.124 38.402 38.487 0.065 0.000 1.105 289 N HN 0.462 nan 8.380 nan 0.000 0.438 290 N N -2.245 116.517 118.700 0.104 0.000 2.782 290 N HA -0.130 4.610 4.740 0.000 0.000 0.251 290 N C 0.267 175.830 175.510 0.089 0.000 1.101 290 N CA 1.111 54.212 53.050 0.086 0.000 0.764 290 N CB -1.738 36.786 38.487 0.062 0.000 1.122 290 N HN 0.672 nan 8.380 nan 0.000 0.561 291 G N 0.084 108.971 108.800 0.145 0.000 2.606 291 G HA2 0.491 4.451 3.960 0.000 0.000 0.252 291 G HA3 0.491 4.451 3.960 0.000 0.000 0.252 291 G C -0.096 174.854 174.900 0.083 0.000 1.206 291 G CA -0.325 44.874 45.100 0.164 0.000 0.861 291 G HN 0.244 nan 8.290 nan 0.000 0.561 292 L N 0.664 121.928 121.223 0.067 0.000 2.410 292 L HA 0.736 5.076 4.340 0.000 0.000 0.270 292 L C -0.437 176.454 176.870 0.035 0.000 0.983 292 L CA -0.785 54.029 54.840 -0.043 0.000 0.822 292 L CB 2.089 44.142 42.059 -0.009 0.000 1.285 292 L HN 0.609 nan 8.230 nan 0.000 0.409 293 M N 5.543 125.124 119.600 -0.032 0.000 2.383 293 M HA 0.562 5.042 4.480 0.000 0.000 0.325 293 M C -1.900 174.419 176.300 0.032 0.000 1.092 293 M CA -0.599 54.765 55.300 0.107 0.000 0.961 293 M CB 1.507 34.288 32.600 0.301 0.000 1.672 293 M HN 0.623 nan 8.290 nan 0.000 0.438 294 L N 4.234 125.490 121.223 0.055 0.000 2.298 294 L HA 0.420 4.760 4.340 0.000 0.000 0.284 294 L C -0.404 176.563 176.870 0.161 0.000 1.013 294 L CA -0.554 54.308 54.840 0.037 0.000 0.824 294 L CB 1.777 43.788 42.059 -0.079 0.000 1.221 294 L HN 0.696 nan 8.230 nan 0.000 0.418 295 T N 2.476 117.117 114.554 0.145 0.000 2.743 295 T HA 0.217 4.567 4.350 0.000 0.000 0.293 295 T C 0.276 175.109 174.700 0.222 0.000 0.945 295 T CA 0.071 62.252 62.100 0.135 0.000 1.030 295 T CB 0.337 69.244 68.868 0.064 0.000 0.912 295 T HN 0.558 nan 8.240 nan 0.000 0.483 296 Y N 1.346 121.709 120.300 0.105 0.000 2.563 296 Y HA 0.686 5.236 4.550 -0.000 0.000 0.250 296 Y C 0.396 176.366 175.900 0.116 0.000 1.126 296 Y CA -0.709 57.496 58.100 0.176 0.000 1.231 296 Y CB 0.456 39.071 38.460 0.259 0.000 1.288 296 Y HN 0.692 nan 8.280 nan 0.000 0.537 297 G N -0.581 108.015 108.800 -0.339 0.000 2.608 297 G HA2 0.469 4.429 3.960 0.000 0.000 0.291 297 G HA3 0.469 4.429 3.960 0.000 0.000 0.291 297 G C -0.979 173.756 174.900 -0.276 0.000 1.425 297 G CA -0.635 44.277 45.100 -0.313 0.000 0.787 297 G HN 0.557 nan 8.290 nan 0.000 0.484 298 G N -0.290 108.353 108.800 -0.261 0.000 4.341 298 G HA2 0.398 4.358 3.960 0.000 0.000 0.251 298 G HA3 0.398 4.358 3.960 0.000 0.000 0.251 298 G C 0.777 175.479 174.900 -0.331 0.000 1.036 298 G CA -0.221 44.724 45.100 -0.259 0.000 0.708 298 G HN 0.467 nan 8.290 nan 0.000 0.510 299 M N 0.745 120.219 119.600 -0.210 0.000 2.446 299 M HA -0.064 4.416 4.480 0.000 0.000 0.263 299 M C 2.568 178.886 176.300 0.030 0.000 1.066 299 M CA 1.601 56.831 55.300 -0.116 0.000 1.087 299 M CB 0.079 32.662 32.600 -0.029 0.000 1.406 299 M HN 0.502 nan 8.290 nan 0.000 0.459 300 S N -0.610 115.098 115.700 0.013 0.000 2.527 300 S HA 0.005 4.475 4.470 0.000 0.000 0.222 300 S C 0.846 175.592 174.600 0.243 0.000 0.985 300 S CA -0.125 58.145 58.200 0.117 0.000 0.921 300 S CB -0.485 62.749 63.200 0.055 0.000 0.772 300 S HN 0.543 nan 8.310 nan 0.000 0.529 301 F N 0.203 120.147 119.950 -0.010 0.000 2.914 301 F HA -0.163 4.364 4.527 -0.000 0.000 0.304 301 F C 0.391 176.187 175.800 -0.007 0.000 0.712 301 F CA 0.743 58.738 58.000 -0.009 0.000 1.211 301 F CB -1.555 37.442 39.000 -0.005 0.000 1.515 301 F HN 0.286 nan 8.300 nan 0.000 0.350 302 Q N 1.192 121.043 119.800 0.085 0.000 2.235 302 Q HA 0.450 4.790 4.340 0.000 0.000 0.256 302 Q C -1.917 174.092 176.000 0.016 0.000 0.951 302 Q CA -1.751 54.086 55.803 0.057 0.000 0.890 302 Q CB 0.987 29.753 28.738 0.047 0.000 1.279 302 Q HN -0.045 nan 8.270 nan 0.000 0.444 303 P HA 0.090 nan 4.420 nan 0.000 0.272 303 P C -0.418 176.892 177.300 0.018 0.000 1.240 303 P CA -0.350 62.756 63.100 0.011 0.000 0.791 303 P CB 0.571 32.283 31.700 0.020 0.000 0.978 304 V N 1.494 121.425 119.914 0.027 0.000 2.427 304 V HA 0.160 4.280 4.120 0.000 0.000 0.268 304 V C 0.664 176.799 176.094 0.068 0.000 1.046 304 V CA 0.460 62.789 62.300 0.050 0.000 0.970 304 V CB 0.106 31.974 31.823 0.074 0.000 1.001 304 V HN 0.546 nan 8.190 nan 0.000 0.476 305 T N 7.022 121.608 114.554 0.053 0.000 2.770 305 T HA 0.613 4.963 4.350 0.000 0.000 0.283 305 T C -0.453 174.269 174.700 0.036 0.000 0.988 305 T CA -0.271 61.861 62.100 0.053 0.000 0.957 305 T CB 0.763 69.649 68.868 0.029 0.000 0.930 305 T HN 0.300 nan 8.240 nan 0.000 0.443 306 I N 4.716 125.329 120.570 0.071 0.000 2.466 306 I HA 0.380 4.550 4.170 0.000 0.000 0.289 306 I C -2.360 173.759 176.117 0.004 0.000 1.026 306 I CA -3.015 58.271 61.300 -0.023 0.000 1.078 306 I CB 1.494 39.471 38.000 -0.038 0.000 1.249 306 I HN 0.346 nan 8.210 nan 0.000 0.429 307 P HA 0.193 nan 4.420 nan 0.000 0.268 307 P C 1.047 178.353 177.300 0.011 0.000 1.204 307 P CA 0.049 63.133 63.100 -0.027 0.000 0.768 307 P CB 0.687 32.352 31.700 -0.059 0.000 0.842 308 T N 0.903 115.499 114.554 0.070 0.000 2.685 308 T HA -0.212 4.138 4.350 0.000 0.000 0.268 308 T C 1.836 176.530 174.700 -0.009 0.000 1.034 308 T CA 2.209 64.367 62.100 0.097 0.000 1.149 308 T CB -0.667 68.219 68.868 0.029 0.000 0.860 308 T HN 0.654 nan 8.240 nan 0.000 0.449 309 S N 1.552 117.217 115.700 -0.058 0.000 2.400 309 S HA -0.042 4.428 4.470 0.000 0.000 0.232 309 S C 2.059 176.619 174.600 -0.066 0.000 1.025 309 S CA 0.804 58.944 58.200 -0.101 0.000 0.993 309 S CB -0.751 62.534 63.200 0.142 0.000 0.808 309 S HN 0.443 nan 8.310 nan 0.000 0.478 310 L N -0.610 120.556 121.223 -0.095 0.000 2.056 310 L HA -0.072 4.268 4.340 0.000 0.000 0.207 310 L C 2.594 179.443 176.870 -0.034 0.000 1.078 310 L CA 1.748 56.502 54.840 -0.144 0.000 0.749 310 L CB -0.666 41.141 42.059 -0.421 0.000 0.901 310 L HN 0.360 nan 8.230 nan 0.000 0.433 311 Y N -0.071 120.275 120.300 0.077 0.000 2.133 311 Y HA -0.223 4.327 4.550 0.000 0.000 0.287 311 Y C 2.523 178.409 175.900 -0.022 0.000 1.134 311 Y CA 1.131 59.283 58.100 0.086 0.000 1.133 311 Y CB -0.140 38.348 38.460 0.047 0.000 0.987 311 Y HN 0.038 nan 8.280 nan 0.000 0.502 312 I N -1.086 119.478 120.570 -0.009 0.000 2.110 312 I HA -0.282 3.888 4.170 0.000 0.000 0.236 312 I C 1.812 177.861 176.117 -0.114 0.000 1.068 312 I CA 1.656 62.828 61.300 -0.213 0.000 1.333 312 I CB -0.596 37.026 38.000 -0.629 0.000 1.054 312 I HN 0.140 nan 8.210 nan 0.000 0.402 313 F N 0.605 120.598 119.950 0.072 0.000 2.416 313 F HA 0.002 4.529 4.527 0.000 0.000 0.296 313 F C 2.113 177.939 175.800 0.043 0.000 1.099 313 F CA 0.277 58.304 58.000 0.045 0.000 1.427 313 F CB -0.047 38.968 39.000 0.025 0.000 1.079 313 F HN -0.081 nan 8.300 nan 0.000 0.536 314 K N -0.090 120.428 120.400 0.196 0.000 2.353 314 K HA 0.054 4.374 4.320 0.000 0.000 0.195 314 K C 0.087 176.776 176.600 0.148 0.000 1.031 314 K CA 0.069 56.441 56.287 0.141 0.000 1.079 314 K CB -0.426 32.127 32.500 0.089 0.000 0.857 314 K HN 0.057 nan 8.250 nan 0.000 0.535 315 N N 1.103 119.897 118.700 0.156 0.000 2.727 315 N HA -0.240 4.500 4.740 0.000 0.000 0.249 315 N C -0.674 174.944 175.510 0.179 0.000 1.048 315 N CA 0.096 53.236 53.050 0.151 0.000 0.714 315 N CB -1.805 36.748 38.487 0.109 0.000 0.959 315 N HN 0.229 nan 8.380 nan 0.000 0.544 316 F N 0.478 120.451 119.950 0.037 0.000 2.459 316 F HA 0.486 5.013 4.527 0.000 0.000 0.346 316 F C 0.508 176.376 175.800 0.113 0.000 1.128 316 F CA 0.250 58.249 58.000 -0.001 0.000 1.268 316 F CB 0.798 39.698 39.000 -0.167 0.000 1.161 316 F HN 0.093 nan 8.300 nan 0.000 0.583 317 T N 4.164 118.213 114.554 -0.842 0.000 2.848 317 T HA 0.357 4.707 4.350 0.000 0.000 0.285 317 T C -1.138 172.993 174.700 -0.948 0.000 0.995 317 T CA -0.690 61.057 62.100 -0.588 0.000 0.970 317 T CB 1.346 70.071 68.868 -0.239 0.000 0.976 317 T HN 0.600 nan 8.240 nan 0.000 0.441 318 S N 1.792 117.222 115.700 -0.450 0.000 2.530 318 S HA 0.790 5.260 4.470 0.000 0.000 0.322 318 S C -0.390 174.172 174.600 -0.063 0.000 1.085 318 S CA -0.461 57.608 58.200 -0.217 0.000 1.096 318 S CB 0.207 63.478 63.200 0.118 0.000 0.988 318 S HN 0.949 nan 8.310 nan 0.000 0.466 319 A N 3.603 126.392 122.820 -0.052 0.000 2.443 319 A HA 1.003 5.323 4.320 0.000 0.000 0.278 319 A C 0.239 177.830 177.584 0.013 0.000 1.252 319 A CA -0.540 51.486 52.037 -0.018 0.000 0.816 319 A CB 0.970 19.951 19.000 -0.032 0.000 1.369 319 A HN 0.986 nan 8.150 nan 0.000 0.446 320 G N -1.625 107.193 108.800 0.029 0.000 2.568 320 G HA2 0.637 4.597 3.960 0.000 0.000 0.313 320 G HA3 0.637 4.597 3.960 0.000 0.000 0.313 320 G C -1.639 173.340 174.900 0.131 0.000 1.227 320 G CA -0.455 44.690 45.100 0.075 0.000 0.979 320 G HN 0.983 nan 8.290 nan 0.000 0.486 321 F N 0.045 120.032 119.950 0.062 0.000 2.588 321 F HA 0.640 5.167 4.527 0.000 0.000 0.318 321 F C -2.212 173.762 175.800 0.291 0.000 1.155 321 F CA -1.269 56.801 58.000 0.118 0.000 0.967 321 F CB 2.125 41.150 39.000 0.041 0.000 1.236 321 F HN 0.472 nan 8.300 nan 0.000 0.455 322 W N 7.758 128.574 121.300 -0.808 0.000 2.740 322 W HA 0.350 5.010 4.660 -0.000 0.000 0.316 322 W C -0.430 175.697 176.519 -0.653 0.000 1.020 322 W CA -1.245 55.821 57.345 -0.466 0.000 1.278 322 W CB 1.112 30.447 29.460 -0.209 0.000 1.224 322 W HN 0.465 nan 8.180 nan 0.000 0.393 323 V N 4.537 124.213 119.914 -0.396 0.000 2.469 323 V HA -0.258 3.862 4.120 0.000 0.000 0.251 323 V C 1.808 177.705 176.094 -0.329 0.000 1.064 323 V CA 3.272 65.415 62.300 -0.262 0.000 1.066 323 V CB -0.253 31.685 31.823 0.191 0.000 0.667 323 V HN 0.646 nan 8.190 nan 0.000 0.461 324 T N -0.208 114.013 114.554 -0.555 0.000 2.708 324 T HA -0.203 4.147 4.350 0.000 0.000 0.266 324 T C 1.803 176.036 174.700 -0.778 0.000 1.037 324 T CA 1.888 63.576 62.100 -0.686 0.000 1.146 324 T CB -0.216 68.093 68.868 -0.931 0.000 0.865 324 T HN 0.595 nan 8.240 nan 0.000 0.435 325 E N 0.807 120.365 120.200 -1.070 0.000 2.107 325 E HA -0.015 4.335 4.350 0.000 0.000 0.191 325 E C 1.971 178.378 176.600 -0.320 0.000 0.982 325 E CA 0.524 56.547 56.400 -0.629 0.000 0.809 325 E CB -0.545 28.914 29.700 -0.401 0.000 0.756 325 E HN 0.307 nan 8.360 nan 0.000 0.459 326 L N 0.050 121.095 121.223 -0.296 0.000 2.046 326 L HA -0.044 4.296 4.340 0.000 0.000 0.208 326 L C 1.850 178.635 176.870 -0.141 0.000 1.077 326 L CA 1.677 56.413 54.840 -0.174 0.000 0.747 326 L CB -0.187 41.764 42.059 -0.181 0.000 0.896 326 L HN 0.251 nan 8.230 nan 0.000 0.432 327 L N -1.144 119.985 121.223 -0.157 0.000 2.592 327 L HA 0.011 4.351 4.340 0.000 0.000 0.227 327 L C 2.225 179.041 176.870 -0.089 0.000 1.127 327 L CA 0.069 54.844 54.840 -0.108 0.000 0.884 327 L CB -0.498 41.507 42.059 -0.089 0.000 1.065 327 L HN 0.284 nan 8.230 nan 0.000 0.457 328 K N 1.345 121.669 120.400 -0.126 0.000 2.052 328 K HA -0.192 4.128 4.320 0.000 0.000 0.215 328 K C 0.591 177.165 176.600 -0.043 0.000 1.053 328 K CA 1.693 57.921 56.287 -0.099 0.000 0.934 328 K CB 0.142 32.545 32.500 -0.162 0.000 0.717 328 K HN 0.321 nan 8.250 nan 0.000 0.450 329 N N 0.682 119.351 118.700 -0.052 0.000 2.599 329 N HA 0.027 4.767 4.740 0.000 0.000 0.309 329 N C -1.057 174.437 175.510 -0.027 0.000 1.743 329 N CA -0.035 52.996 53.050 -0.032 0.000 0.918 329 N CB 0.901 39.364 38.487 -0.041 0.000 1.339 329 N HN 0.128 nan 8.380 nan 0.000 0.493 330 N N 0.991 119.672 118.700 -0.031 0.000 2.711 330 N HA 0.163 4.903 4.740 0.000 0.000 0.263 330 N C 0.740 176.225 175.510 -0.041 0.000 1.667 330 N CA -0.136 52.893 53.050 -0.035 0.000 0.785 330 N CB 0.602 39.060 38.487 -0.047 0.000 1.231 330 N HN -0.000 nan 8.380 nan 0.000 0.503 331 K N 0.123 120.505 120.400 -0.031 0.000 2.074 331 K HA -0.215 4.105 4.320 0.000 0.000 0.209 331 K C 1.317 177.885 176.600 -0.052 0.000 1.048 331 K CA 1.381 57.642 56.287 -0.043 0.000 0.926 331 K CB 0.272 32.752 32.500 -0.032 0.000 0.713 331 K HN 0.471 nan 8.250 nan 0.000 0.444 332 E N 0.965 121.139 120.200 -0.043 0.000 2.077 332 E HA -0.212 4.138 4.350 0.000 0.000 0.193 332 E C 2.036 178.602 176.600 -0.056 0.000 0.989 332 E CA 0.868 57.241 56.400 -0.045 0.000 0.800 332 E CB 0.019 29.701 29.700 -0.031 0.000 0.746 332 E HN 0.144 nan 8.360 nan 0.000 0.452 333 L N 1.443 122.631 121.223 -0.059 0.000 2.093 333 L HA -0.113 4.227 4.340 0.000 0.000 0.208 333 L C 2.274 179.090 176.870 -0.091 0.000 1.085 333 L CA 1.802 56.596 54.840 -0.077 0.000 0.755 333 L CB -0.432 41.565 42.059 -0.105 0.000 0.904 333 L HN -0.006 nan 8.230 nan 0.000 0.435 334 K N -1.142 119.208 120.400 -0.085 0.000 2.002 334 K HA -0.173 4.147 4.320 0.000 0.000 0.209 334 K C 1.906 178.445 176.600 -0.101 0.000 1.048 334 K CA 2.031 58.265 56.287 -0.087 0.000 0.930 334 K CB -0.322 32.129 32.500 -0.083 0.000 0.714 334 K HN 0.376 nan 8.250 nan 0.000 0.438 335 T N 0.490 114.988 114.554 -0.093 0.000 2.635 335 T HA -0.198 4.152 4.350 0.000 0.000 0.267 335 T C 1.984 176.610 174.700 -0.123 0.000 1.040 335 T CA 1.893 63.936 62.100 -0.095 0.000 1.156 335 T CB -0.498 68.324 68.868 -0.077 0.000 0.863 335 T HN 0.343 nan 8.240 nan 0.000 0.430 336 S N 0.245 115.870 115.700 -0.124 0.000 2.353 336 S HA -0.184 4.286 4.470 0.000 0.000 0.222 336 S C 2.234 176.679 174.600 -0.259 0.000 1.035 336 S CA 2.149 60.255 58.200 -0.157 0.000 1.025 336 S CB -0.854 62.278 63.200 -0.114 0.000 0.902 336 S HN 0.602 nan 8.310 nan 0.000 0.440 337 T N 2.627 117.022 114.554 -0.265 0.000 2.708 337 T HA -0.051 4.299 4.350 0.000 0.000 0.266 337 T C 1.712 176.171 174.700 -0.400 0.000 1.037 337 T CA 1.341 63.184 62.100 -0.429 0.000 1.146 337 T CB -0.551 68.169 68.868 -0.245 0.000 0.865 337 T HN 0.254 nan 8.240 nan 0.000 0.435 338 L N 2.144 123.224 121.223 -0.237 0.000 2.042 338 L HA -0.070 4.270 4.340 0.000 0.000 0.210 338 L C 1.967 178.720 176.870 -0.194 0.000 1.076 338 L CA 1.687 56.422 54.840 -0.174 0.000 0.749 338 L CB -1.007 40.989 42.059 -0.105 0.000 0.893 338 L HN 0.129 nan 8.230 nan 0.000 0.432 339 N N -0.649 117.925 118.700 -0.210 0.000 2.166 339 N HA -0.222 4.518 4.740 0.000 0.000 0.186 339 N C 1.825 177.148 175.510 -0.312 0.000 1.019 339 N CA 1.241 54.169 53.050 -0.203 0.000 0.856 339 N CB -0.252 38.130 38.487 -0.175 0.000 0.993 339 N HN 0.456 nan 8.380 nan 0.000 0.426 340 Q N 0.576 120.086 119.800 -0.483 0.000 2.167 340 Q HA 0.046 4.386 4.340 0.000 0.000 0.202 340 Q C 1.693 177.216 176.000 -0.794 0.000 0.970 340 Q CA 0.954 56.296 55.803 -0.768 0.000 0.855 340 Q CB -0.069 28.043 28.738 -1.043 0.000 0.911 340 Q HN 0.248 nan 8.270 nan 0.000 0.438 341 I N 0.055 120.323 120.570 -0.503 0.000 2.286 341 I HA -0.191 3.979 4.170 0.000 0.000 0.245 341 I C 2.193 178.247 176.117 -0.105 0.000 1.104 341 I CA 1.007 62.142 61.300 -0.274 0.000 1.397 341 I CB -0.992 36.893 38.000 -0.192 0.000 1.072 341 I HN 0.273 nan 8.210 nan 0.000 0.417 342 I N 1.321 121.869 120.570 -0.036 0.000 2.163 342 I HA -0.292 3.878 4.170 0.000 0.000 0.243 342 I C 2.817 178.983 176.117 0.082 0.000 1.085 342 I CA 1.458 62.821 61.300 0.106 0.000 1.347 342 I CB -0.481 37.546 38.000 0.045 0.000 1.044 342 I HN 0.130 nan 8.210 nan 0.000 0.408 343 A N 0.488 123.272 122.820 -0.061 0.000 1.908 343 A HA -0.226 4.094 4.320 0.000 0.000 0.218 343 A C 2.061 179.708 177.584 0.105 0.000 1.181 343 A CA 1.482 53.491 52.037 -0.047 0.000 0.627 343 A CB -0.914 17.966 19.000 -0.199 0.000 0.818 343 A HN 0.534 nan 8.150 nan 0.000 0.445 344 W N -1.160 120.112 121.300 -0.046 0.000 2.402 344 W HA -0.067 4.594 4.660 0.000 0.000 0.286 344 W C 2.141 178.665 176.519 0.008 0.000 1.221 344 W CA 0.577 57.886 57.345 -0.060 0.000 1.257 344 W CB -1.284 28.090 29.460 -0.143 0.000 1.120 344 W HN 0.576 nan 8.180 nan 0.000 0.551 345 Y N 0.525 120.974 120.300 0.249 0.000 2.163 345 Y HA -0.203 4.347 4.550 0.000 0.000 0.288 345 Y C 2.451 178.421 175.900 0.117 0.000 1.136 345 Y CA 1.316 59.514 58.100 0.165 0.000 1.147 345 Y CB -0.353 38.191 38.460 0.141 0.000 0.987 345 Y HN -0.042 nan 8.280 nan 0.000 0.509 346 E N 0.165 120.524 120.200 0.265 0.000 2.153 346 E HA -0.226 4.124 4.350 0.000 0.000 0.194 346 E C 1.639 178.315 176.600 0.126 0.000 0.988 346 E CA 1.361 57.850 56.400 0.149 0.000 0.811 346 E CB -0.127 29.630 29.700 0.096 0.000 0.746 346 E HN 0.596 nan 8.360 nan 0.000 0.466 347 E N -0.848 119.443 120.200 0.152 0.000 2.435 347 E HA 0.009 4.359 4.350 0.000 0.000 0.195 347 E C 1.126 177.793 176.600 0.111 0.000 1.029 347 E CA 0.390 56.865 56.400 0.124 0.000 0.865 347 E CB 0.431 30.223 29.700 0.153 0.000 0.833 347 E HN 0.374 nan 8.360 nan 0.000 0.510 348 G N 1.357 110.243 108.800 0.143 0.000 2.176 348 G HA2 -0.354 3.606 3.960 0.000 0.000 0.253 348 G HA3 -0.354 3.606 3.960 0.000 0.000 0.253 348 G C 0.898 175.846 174.900 0.081 0.000 0.979 348 G CA 0.598 45.769 45.100 0.120 0.000 0.641 348 G HN 0.234 nan 8.290 nan 0.000 0.530 349 K N -1.042 119.392 120.400 0.056 0.000 2.366 349 K HA 0.277 4.597 4.320 0.000 0.000 0.198 349 K C 0.827 177.345 176.600 -0.137 0.000 1.044 349 K CA 0.626 56.869 56.287 -0.074 0.000 0.973 349 K CB 0.300 32.695 32.500 -0.174 0.000 0.767 349 K HN 0.404 nan 8.250 nan 0.000 0.475 350 L N 0.167 121.372 121.223 -0.031 0.000 2.346 350 L HA 0.320 4.660 4.340 0.000 0.000 0.274 350 L C -0.673 176.290 176.870 0.154 0.000 1.007 350 L CA -0.202 54.606 54.840 -0.053 0.000 0.818 350 L CB 2.242 44.191 42.059 -0.184 0.000 1.284 350 L HN -0.253 nan 8.230 nan 0.000 0.424 351 T N 2.054 116.715 114.554 0.177 0.000 2.908 351 T HA 0.481 4.831 4.350 0.000 0.000 0.290 351 T C -1.163 173.764 174.700 0.378 0.000 1.034 351 T CA -0.745 61.529 62.100 0.288 0.000 1.010 351 T CB 0.719 69.664 68.868 0.128 0.000 1.068 351 T HN 0.782 nan 8.240 nan 0.000 0.481 352 D N 2.237 122.891 120.400 0.423 0.000 2.339 352 D HA 0.361 5.001 4.640 0.000 0.000 0.245 352 D C -0.040 176.313 176.300 0.090 0.000 1.115 352 D CA -0.590 53.650 54.000 0.399 0.000 0.917 352 D CB 1.056 42.047 40.800 0.318 0.000 1.192 352 D HN 0.636 nan 8.370 nan 0.000 0.428 353 A N 2.407 125.195 122.820 -0.054 0.000 2.444 353 A HA 0.124 4.444 4.320 0.000 0.000 0.273 353 A C 0.540 178.140 177.584 0.027 0.000 1.136 353 A CA -0.557 51.391 52.037 -0.147 0.000 0.799 353 A CB 0.008 18.887 19.000 -0.203 0.000 1.081 353 A HN 0.354 nan 8.150 nan 0.000 0.509 354 K N 1.738 122.146 120.400 0.013 0.000 2.380 354 K HA 0.306 4.626 4.320 0.000 0.000 0.267 354 K C 0.093 176.713 176.600 0.032 0.000 0.990 354 K CA 0.260 56.564 56.287 0.029 0.000 0.946 354 K CB 0.566 33.074 32.500 0.014 0.000 0.937 354 K HN 0.599 nan 8.250 nan 0.000 0.491 355 S N 0.931 116.647 115.700 0.026 0.000 2.566 355 S HA 0.522 4.992 4.470 0.000 0.000 0.298 355 S C 0.111 174.707 174.600 -0.007 0.000 1.083 355 S CA -0.796 57.414 58.200 0.017 0.000 0.978 355 S CB 1.248 64.461 63.200 0.021 0.000 1.073 355 S HN 0.369 nan 8.310 nan 0.000 0.491 356 I N 2.457 123.016 120.570 -0.019 0.000 2.312 356 I HA 0.218 4.388 4.170 0.000 0.000 0.291 356 I C 0.156 176.235 176.117 -0.063 0.000 1.031 356 I CA -0.050 61.227 61.300 -0.037 0.000 1.293 356 I CB 0.679 38.657 38.000 -0.037 0.000 1.403 356 I HN 0.549 nan 8.210 nan 0.000 0.484 357 E N 4.906 125.064 120.200 -0.072 0.000 2.191 357 E HA 0.434 4.784 4.350 0.000 0.000 0.278 357 E C -0.856 175.666 176.600 -0.130 0.000 0.972 357 E CA -0.636 55.702 56.400 -0.103 0.000 0.804 357 E CB 1.742 31.391 29.700 -0.086 0.000 1.110 357 E HN 0.420 nan 8.360 nan 0.000 0.394 358 T N 2.864 117.306 114.554 -0.188 0.000 2.847 358 T HA 0.257 4.607 4.350 0.000 0.000 0.291 358 T C -0.716 173.835 174.700 -0.249 0.000 0.998 358 T CA -0.652 61.324 62.100 -0.207 0.000 0.967 358 T CB 0.594 69.313 68.868 -0.248 0.000 0.954 358 T HN 0.214 nan 8.240 nan 0.000 0.441 359 L N 4.497 125.604 121.223 -0.194 0.000 2.305 359 L HA 0.511 4.851 4.340 0.000 0.000 0.281 359 L C -0.749 176.016 176.870 -0.176 0.000 1.085 359 L CA -0.631 54.091 54.840 -0.196 0.000 0.813 359 L CB 0.292 42.271 42.059 -0.134 0.000 1.157 359 L HN 0.650 nan 8.230 nan 0.000 0.436 360 Y N 4.351 124.435 120.300 -0.360 0.000 2.365 360 Y HA 0.338 4.888 4.550 -0.000 0.000 0.340 360 Y C 0.092 175.920 175.900 -0.119 0.000 1.016 360 Y CA -0.570 57.372 58.100 -0.264 0.000 1.196 360 Y CB 0.746 38.997 38.460 -0.349 0.000 1.167 360 Y HN 0.827 nan 8.280 nan 0.000 0.509 361 D N 2.310 122.325 120.400 -0.641 0.000 2.540 361 D HA 0.221 4.861 4.640 0.000 0.000 0.229 361 D C 1.293 177.229 176.300 -0.606 0.000 1.250 361 D CA 0.232 53.940 54.000 -0.487 0.000 0.817 361 D CB 0.183 40.836 40.800 -0.245 0.000 1.060 361 D HN 0.840 nan 8.370 nan 0.000 0.508 362 G N 0.391 108.497 108.800 -1.157 0.000 2.159 362 G HA2 -0.346 3.614 3.960 0.000 0.000 0.256 362 G HA3 -0.346 3.614 3.960 0.000 0.000 0.256 362 G C 1.110 175.873 174.900 -0.228 0.000 0.977 362 G CA 0.926 45.656 45.100 -0.617 0.000 0.652 362 G HN 0.680 nan 8.290 nan 0.000 0.531 363 T N -3.104 111.323 114.554 -0.212 0.000 3.014 363 T HA 0.445 4.795 4.350 0.000 0.000 0.250 363 T C 0.690 175.370 174.700 -0.033 0.000 1.060 363 T CA 1.128 63.175 62.100 -0.088 0.000 1.040 363 T CB 0.670 69.485 68.868 -0.089 0.000 0.971 363 T HN 0.539 nan 8.240 nan 0.000 0.497 364 K N 1.902 122.293 120.400 -0.015 0.000 2.471 364 K HA 0.516 4.836 4.320 0.000 0.000 0.252 364 K C -3.171 173.507 176.600 0.130 0.000 0.938 364 K CA -2.464 53.839 56.287 0.026 0.000 0.796 364 K CB 1.801 34.290 32.500 -0.018 0.000 1.161 364 K HN -0.123 nan 8.250 nan 0.000 0.425 365 P HA -0.152 nan 4.420 nan 0.000 0.263 365 P C 0.545 177.921 177.300 0.126 0.000 1.168 365 P CA -0.087 63.120 63.100 0.180 0.000 0.759 365 P CB 0.431 32.214 31.700 0.139 0.000 0.782 366 L N 4.964 126.295 121.223 0.179 0.000 2.013 366 L HA -0.242 4.098 4.340 0.000 0.000 0.212 366 L C 2.436 179.370 176.870 0.108 0.000 1.073 366 L CA 2.010 56.846 54.840 -0.007 0.000 0.753 366 L CB -1.367 40.577 42.059 -0.190 0.000 0.890 366 L HN 0.594 nan 8.230 nan 0.000 0.432 367 H N -1.063 118.085 119.070 0.130 0.000 2.457 367 H HA -0.163 4.393 4.556 0.000 0.000 0.297 367 H C 1.708 177.112 175.328 0.128 0.000 1.092 367 H CA 1.757 57.900 56.048 0.160 0.000 1.309 367 H CB -0.527 29.313 29.762 0.129 0.000 1.382 367 H HN 0.574 nan 8.280 nan 0.000 0.535 368 E N 0.290 120.165 120.200 -0.540 0.000 2.152 368 E HA -0.056 4.294 4.350 0.000 0.000 0.192 368 E C 2.327 178.817 176.600 -0.184 0.000 0.983 368 E CA 0.612 56.803 56.400 -0.349 0.000 0.818 368 E CB 0.120 29.613 29.700 -0.345 0.000 0.758 368 E HN 0.261 nan 8.360 nan 0.000 0.467 369 L N -0.183 120.923 121.223 -0.194 0.000 2.046 369 L HA -0.197 4.143 4.340 0.000 0.000 0.208 369 L C 1.983 178.617 176.870 -0.394 0.000 1.077 369 L CA 1.666 56.331 54.840 -0.291 0.000 0.747 369 L CB -0.554 41.278 42.059 -0.378 0.000 0.896 369 L HN 0.177 nan 8.230 nan 0.000 0.432 370 Y N -0.877 119.243 120.300 -0.299 0.000 2.314 370 Y HA -0.183 4.367 4.550 0.000 0.000 0.293 370 Y C 2.631 178.378 175.900 -0.255 0.000 1.129 370 Y CA 0.914 58.736 58.100 -0.462 0.000 1.201 370 Y CB -0.202 37.800 38.460 -0.764 0.000 0.999 370 Y HN 0.246 nan 8.280 nan 0.000 0.541 371 Q N -0.073 119.734 119.800 0.011 0.000 2.119 371 Q HA -0.186 4.154 4.340 0.000 0.000 0.201 371 Q C 1.453 177.447 176.000 -0.011 0.000 0.972 371 Q CA 1.494 57.323 55.803 0.043 0.000 0.847 371 Q CB -0.065 28.710 28.738 0.062 0.000 0.903 371 Q HN 0.443 nan 8.270 nan 0.000 0.433 372 D N -0.160 120.200 120.400 -0.068 0.000 2.117 372 D HA -0.103 4.537 4.640 0.000 0.000 0.198 372 D C 1.862 178.114 176.300 -0.080 0.000 0.982 372 D CA 1.338 55.294 54.000 -0.074 0.000 0.828 372 D CB -0.504 40.234 40.800 -0.103 0.000 0.967 372 D HN 0.360 nan 8.370 nan 0.000 0.464 373 G N 0.752 109.472 108.800 -0.133 0.000 2.446 373 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 373 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 373 G C 1.870 176.751 174.900 -0.031 0.000 1.168 373 G CA 0.889 45.915 45.100 -0.123 0.000 0.771 373 G HN 0.240 nan 8.290 nan 0.000 0.551 374 V N 1.517 121.435 119.914 0.006 0.000 2.295 374 V HA -0.127 3.993 4.120 0.000 0.000 0.246 374 V C 3.331 179.456 176.094 0.050 0.000 1.049 374 V CA 2.073 64.417 62.300 0.072 0.000 1.024 374 V CB -0.861 31.034 31.823 0.121 0.000 0.648 374 V HN 0.480 nan 8.190 nan 0.000 0.447 375 A N 0.310 123.147 122.820 0.028 0.000 1.972 375 A HA -0.159 4.161 4.320 0.000 0.000 0.219 375 A C 1.711 179.303 177.584 0.013 0.000 1.169 375 A CA 1.729 53.778 52.037 0.021 0.000 0.635 375 A CB -0.483 18.523 19.000 0.010 0.000 0.810 375 A HN 0.604 nan 8.150 nan 0.000 0.446 376 N N 0.218 118.919 118.700 0.001 0.000 2.295 376 N HA 0.004 4.744 4.740 0.000 0.000 0.221 376 N C 1.467 176.984 175.510 0.010 0.000 1.129 376 N CA 0.795 53.843 53.050 -0.002 0.000 0.836 376 N CB 0.064 38.538 38.487 -0.022 0.000 1.040 376 N HN 0.628 nan 8.380 nan 0.000 0.494 377 S N 1.181 116.898 115.700 0.029 0.000 2.374 377 S HA -0.187 4.283 4.470 0.000 0.000 0.227 377 S C 1.666 176.292 174.600 0.044 0.000 1.037 377 S CA 0.940 59.168 58.200 0.046 0.000 1.024 377 S CB -0.209 63.033 63.200 0.070 0.000 0.861 377 S HN 0.230 nan 8.310 nan 0.000 0.456 378 K N 1.042 121.465 120.400 0.039 0.000 2.281 378 K HA -0.086 4.234 4.320 0.000 0.000 0.203 378 K C 1.320 177.936 176.600 0.027 0.000 1.046 378 K CA 1.335 57.644 56.287 0.036 0.000 0.938 378 K CB -0.312 32.207 32.500 0.031 0.000 0.737 378 K HN 0.445 nan 8.250 nan 0.000 0.458 379 D N -0.060 120.351 120.400 0.019 0.000 2.312 379 D HA 0.004 4.644 4.640 0.000 0.000 0.211 379 D C 0.950 177.259 176.300 0.015 0.000 0.964 379 D CA 0.945 54.952 54.000 0.011 0.000 0.877 379 D CB 0.300 41.100 40.800 0.000 0.000 0.924 379 D HN 0.349 nan 8.370 nan 0.000 0.515 380 G N 0.060 108.875 108.800 0.025 0.000 2.357 380 G HA2 -0.057 3.903 3.960 0.000 0.000 0.643 380 G HA3 -0.057 3.903 3.960 0.000 0.000 0.643 380 G C -0.947 173.975 174.900 0.036 0.000 1.358 380 G CA -0.989 44.130 45.100 0.031 0.000 0.986 380 G HN 0.049 nan 8.290 nan 0.000 0.620 381 K N 0.711 121.141 120.400 0.051 0.000 2.511 381 K HA 0.181 4.501 4.320 0.000 0.000 0.277 381 K C 0.293 176.914 176.600 0.034 0.000 1.025 381 K CA 0.806 57.131 56.287 0.063 0.000 1.112 381 K CB 0.253 32.804 32.500 0.086 0.000 0.859 381 K HN 0.465 nan 8.250 nan 0.000 0.485 382 Q N 3.509 123.326 119.800 0.029 0.000 2.293 382 Q HA 0.403 4.743 4.340 0.000 0.000 0.261 382 Q C -1.007 174.974 176.000 -0.031 0.000 0.960 382 Q CA -1.026 54.762 55.803 -0.024 0.000 0.882 382 Q CB 1.803 30.509 28.738 -0.055 0.000 1.275 382 Q HN 0.504 nan 8.270 nan 0.000 0.445 383 L N 3.295 124.472 121.223 -0.076 0.000 2.376 383 L HA 0.469 4.809 4.340 0.000 0.000 0.275 383 L C -1.435 175.317 176.870 -0.196 0.000 0.987 383 L CA -0.562 54.228 54.840 -0.083 0.000 0.828 383 L CB 1.364 43.399 42.059 -0.041 0.000 1.249 383 L HN 0.458 nan 8.230 nan 0.000 0.409 384 I N 4.207 124.603 120.570 -0.290 0.000 2.325 384 I HA 0.458 4.628 4.170 0.000 0.000 0.291 384 I C 0.600 176.490 176.117 -0.378 0.000 1.019 384 I CA 0.226 61.232 61.300 -0.491 0.000 1.302 384 I CB 1.569 38.978 38.000 -0.985 0.000 1.401 384 I HN 0.771 nan 8.210 nan 0.000 0.485 385 T N 3.060 117.376 114.554 -0.397 0.000 2.952 385 T HA 0.735 5.085 4.350 0.000 0.000 0.286 385 T C -0.501 173.915 174.700 -0.474 0.000 1.024 385 T CA -0.557 61.380 62.100 -0.271 0.000 1.029 385 T CB 1.347 70.130 68.868 -0.141 0.000 1.094 385 T HN 0.246 nan 8.240 nan 0.000 0.515 386 Y N 0.000 120.276 120.300 -0.041 0.000 2.660 386 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 386 Y CA 0.000 58.109 58.100 0.014 0.000 1.940 386 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 386 Y HN 0.000 nan 8.280 nan 0.000 0.758