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 1gu7_1_A 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 0.000 176.251 176.300 -0.081 0.000 1.140 23 M CA 0.000 55.270 55.300 -0.049 0.000 0.988 23 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 24 I N 2.116 122.606 120.570 -0.134 0.000 2.474 24 I HA 0.508 4.678 4.170 0.000 0.000 0.294 24 I C -0.432 175.520 176.117 -0.275 0.000 1.005 24 I CA -0.716 60.449 61.300 -0.226 0.000 1.113 24 I CB 2.432 40.223 38.000 -0.348 0.000 1.289 24 I HN 0.572 nan 8.210 nan 0.000 0.436 25 T N 5.594 120.003 114.554 -0.241 0.000 2.743 25 T HA 0.613 4.963 4.350 0.000 0.000 0.292 25 T C 0.012 174.542 174.700 -0.284 0.000 0.972 25 T CA -0.406 61.566 62.100 -0.214 0.000 0.967 25 T CB 1.018 69.838 68.868 -0.080 0.000 0.926 25 T HN 0.665 nan 8.240 nan 0.000 0.459 26 A N 3.721 126.248 122.820 -0.488 0.000 2.288 26 A HA 0.826 5.146 4.320 0.000 0.000 0.328 26 A C -0.595 176.899 177.584 -0.150 0.000 1.123 26 A CA -0.795 50.989 52.037 -0.422 0.000 0.861 26 A CB 1.004 19.454 19.000 -0.917 0.000 1.272 26 A HN 0.574 nan 8.150 nan 0.000 0.490 27 Q N -0.501 119.405 119.800 0.176 0.000 2.356 27 Q HA 0.676 5.016 4.340 0.000 0.000 0.270 27 Q C -0.954 175.268 176.000 0.370 0.000 1.058 27 Q CA -0.445 55.534 55.803 0.294 0.000 0.802 27 Q CB 2.087 30.945 28.738 0.200 0.000 1.303 27 Q HN 0.987 nan 8.270 nan 0.000 0.444 28 A N 1.552 124.540 122.820 0.280 0.000 2.414 28 A HA 0.713 5.033 4.320 0.000 0.000 0.306 28 A C -0.793 176.689 177.584 -0.170 0.000 1.054 28 A CA -0.606 51.431 52.037 -0.001 0.000 0.724 28 A CB 1.513 20.279 19.000 -0.390 0.000 1.267 28 A HN 0.390 nan 8.150 nan 0.000 0.418 29 V N 3.122 122.930 119.914 -0.178 0.000 2.432 29 V HA 0.478 4.599 4.120 0.000 0.000 0.271 29 V C -0.066 175.787 176.094 -0.402 0.000 1.046 29 V CA 0.287 62.477 62.300 -0.182 0.000 0.945 29 V CB 0.236 32.065 31.823 0.009 0.000 0.992 29 V HN 0.725 nan 8.190 nan 0.000 0.471 30 L N 5.314 126.141 121.223 -0.660 0.000 2.322 30 L HA 0.765 5.106 4.340 0.000 0.000 0.252 30 L C -1.186 175.271 176.870 -0.688 0.000 1.055 30 L CA -1.026 53.337 54.840 -0.794 0.000 0.849 30 L CB 2.320 43.792 42.059 -0.977 0.000 1.446 30 L HN 0.711 nan 8.230 nan 0.000 0.416 31 Y N -3.076 116.971 120.300 -0.421 0.000 2.544 31 Y HA 0.548 5.098 4.550 0.000 0.000 0.342 31 Y C 0.142 176.038 175.900 -0.007 0.000 1.062 31 Y CA -0.653 57.381 58.100 -0.111 0.000 1.023 31 Y CB 1.285 39.678 38.460 -0.112 0.000 1.308 31 Y HN 0.516 nan 8.280 nan 0.000 0.457 32 T N -2.082 112.623 114.554 0.252 0.000 3.001 32 T HA 0.201 4.551 4.350 0.000 0.000 0.251 32 T C -0.107 174.649 174.700 0.095 0.000 1.040 32 T CA 0.370 62.534 62.100 0.107 0.000 0.985 32 T CB 0.023 68.961 68.868 0.116 0.000 1.011 32 T HN 0.775 nan 8.240 nan 0.000 0.509 33 Q N 0.230 120.136 119.800 0.178 0.000 2.340 33 Q HA 0.367 4.707 4.340 0.000 0.000 0.276 33 Q C -1.524 174.512 176.000 0.060 0.000 1.048 33 Q CA -1.018 54.846 55.803 0.102 0.000 0.832 33 Q CB 1.185 29.975 28.738 0.087 0.000 1.373 33 Q HN 0.251 nan 8.270 nan 0.000 0.409 34 H N 0.300 119.427 119.070 0.095 0.000 2.707 34 H HA 0.622 5.178 4.556 0.000 0.000 0.359 34 H C 0.396 175.685 175.328 -0.066 0.000 1.113 34 H CA 1.407 57.410 56.048 -0.075 0.000 1.422 34 H CB 1.513 31.256 29.762 -0.031 0.000 1.443 34 H HN 0.949 nan 8.280 nan 0.000 0.591 35 G N 1.467 110.276 108.800 0.015 0.000 2.323 35 G HA2 0.003 3.963 3.960 0.000 0.000 0.291 35 G HA3 0.003 3.963 3.960 0.000 0.000 0.291 35 G C -1.201 173.689 174.900 -0.016 0.000 1.278 35 G CA -0.812 44.297 45.100 0.014 0.000 0.860 35 G HN 0.370 nan 8.290 nan 0.000 0.504 36 E N 0.654 120.860 120.200 0.010 0.000 2.360 36 E HA 0.236 4.586 4.350 0.000 0.000 0.269 36 E C -1.513 175.104 176.600 0.027 0.000 1.022 36 E CA -1.617 54.795 56.400 0.020 0.000 0.887 36 E CB 1.453 31.173 29.700 0.033 0.000 0.990 36 E HN 0.044 nan 8.360 nan 0.000 0.426 37 P HA -0.248 nan 4.420 nan 0.000 0.216 37 P C 1.190 178.561 177.300 0.119 0.000 1.154 37 P CA 2.078 65.233 63.100 0.092 0.000 0.865 37 P CB 0.152 31.947 31.700 0.158 0.000 0.789 38 K N -1.247 119.215 120.400 0.102 0.000 2.280 38 K HA -0.138 4.182 4.320 0.000 0.000 0.202 38 K C 0.913 177.575 176.600 0.104 0.000 1.047 38 K CA 1.663 58.013 56.287 0.105 0.000 0.942 38 K CB -0.498 32.048 32.500 0.076 0.000 0.739 38 K HN 0.131 nan 8.250 nan 0.000 0.457 39 D N 0.810 121.261 120.400 0.086 0.000 2.380 39 D HA -0.035 4.605 4.640 0.000 0.000 0.212 39 D C 1.828 178.184 176.300 0.093 0.000 1.021 39 D CA 1.024 55.072 54.000 0.079 0.000 0.884 39 D CB 0.800 41.633 40.800 0.056 0.000 1.001 39 D HN 0.269 nan 8.370 nan 0.000 0.506 40 V N -1.649 118.323 119.914 0.097 0.000 3.605 40 V HA 0.310 4.430 4.120 0.000 0.000 0.284 40 V C 0.699 176.918 176.094 0.209 0.000 1.386 40 V CA -0.235 62.144 62.300 0.132 0.000 1.053 40 V CB -0.089 31.780 31.823 0.076 0.000 0.857 40 V HN -0.116 nan 8.190 nan 0.000 0.436 41 L N 2.397 123.724 121.223 0.173 0.000 2.395 41 L HA 0.624 4.964 4.340 0.000 0.000 0.269 41 L C -0.178 176.691 176.870 -0.002 0.000 1.133 41 L CA -0.349 54.569 54.840 0.129 0.000 0.812 41 L CB 1.130 43.311 42.059 0.203 0.000 1.125 41 L HN 0.517 nan 8.230 nan 0.000 0.452 42 F N -1.049 118.726 119.950 -0.292 0.000 2.686 42 F HA 0.608 5.135 4.527 0.000 0.000 0.311 42 F C -0.770 174.838 175.800 -0.319 0.000 1.128 42 F CA -0.906 56.668 58.000 -0.709 0.000 0.946 42 F CB 1.381 40.166 39.000 -0.357 0.000 1.336 42 F HN 0.158 nan 8.300 nan 0.000 0.457 43 T N 1.596 116.143 114.554 -0.011 0.000 2.794 43 T HA 0.501 4.852 4.350 0.000 0.000 0.280 43 T C -1.098 173.737 174.700 0.226 0.000 0.987 43 T CA -0.417 61.768 62.100 0.142 0.000 0.993 43 T CB 1.423 70.498 68.868 0.345 0.000 0.939 43 T HN 0.702 nan 8.240 nan 0.000 0.449 44 Q N 1.718 121.596 119.800 0.130 0.000 2.333 44 Q HA 0.543 4.883 4.340 0.000 0.000 0.267 44 Q C -0.927 175.252 176.000 0.298 0.000 1.012 44 Q CA -0.363 55.576 55.803 0.228 0.000 0.824 44 Q CB 1.390 30.218 28.738 0.151 0.000 1.290 44 Q HN 0.610 nan 8.270 nan 0.000 0.449 45 S N 3.999 119.873 115.700 0.291 0.000 2.554 45 S HA 0.781 5.252 4.470 0.000 0.000 0.278 45 S C -0.934 173.900 174.600 0.389 0.000 1.242 45 S CA -0.450 57.923 58.200 0.289 0.000 1.051 45 S CB 0.123 63.432 63.200 0.183 0.000 0.986 45 S HN 0.516 nan 8.310 nan 0.000 0.502 46 F N -0.402 119.627 119.950 0.132 0.000 2.662 46 F HA 0.706 5.233 4.527 0.000 0.000 0.312 46 F C -0.850 174.991 175.800 0.069 0.000 1.113 46 F CA -1.162 56.907 58.000 0.116 0.000 0.951 46 F CB 1.176 40.285 39.000 0.182 0.000 1.344 46 F HN 0.363 nan 8.300 nan 0.000 0.462 47 E N 2.165 122.400 120.200 0.058 0.000 2.195 47 E HA 0.648 4.998 4.350 0.000 0.000 0.271 47 E C -1.217 175.362 176.600 -0.034 0.000 0.923 47 E CA -0.917 55.434 56.400 -0.081 0.000 0.790 47 E CB 3.080 32.769 29.700 -0.018 0.000 1.155 47 E HN 0.558 nan 8.360 nan 0.000 0.402 48 I N 1.607 122.109 120.570 -0.114 0.000 2.466 48 I HA 0.148 4.318 4.170 0.000 0.000 0.289 48 I C -0.727 175.362 176.117 -0.046 0.000 1.026 48 I CA -0.822 60.452 61.300 -0.043 0.000 1.078 48 I CB 1.791 39.757 38.000 -0.056 0.000 1.249 48 I HN 0.383 nan 8.210 nan 0.000 0.429 49 D N 5.769 126.161 120.400 -0.014 0.000 2.441 49 D HA 0.055 4.695 4.640 0.000 0.000 0.221 49 D C 0.817 177.113 176.300 -0.007 0.000 1.156 49 D CA -0.241 53.751 54.000 -0.014 0.000 0.896 49 D CB 0.726 41.523 40.800 -0.005 0.000 1.028 49 D HN 0.478 nan 8.370 nan 0.000 0.509 50 D N 1.757 122.149 120.400 -0.014 0.000 2.371 50 D HA -0.132 4.508 4.640 0.000 0.000 0.221 50 D C 0.277 176.579 176.300 0.002 0.000 0.986 50 D CA 0.299 54.297 54.000 -0.002 0.000 0.899 50 D CB 0.278 41.074 40.800 -0.007 0.000 0.902 50 D HN 0.338 nan 8.370 nan 0.000 0.530 51 D N 0.012 120.411 120.400 -0.001 0.000 2.349 51 D HA -0.017 4.623 4.640 0.000 0.000 0.214 51 D C 0.155 176.457 176.300 0.003 0.000 1.063 51 D CA 0.133 54.133 54.000 0.001 0.000 0.847 51 D CB 0.055 40.854 40.800 -0.001 0.000 0.933 51 D HN 0.156 nan 8.370 nan 0.000 0.513 52 N N 0.647 119.349 118.700 0.004 0.000 2.610 52 N HA 0.089 4.829 4.740 0.000 0.000 0.307 52 N C -1.193 174.322 175.510 0.009 0.000 1.813 52 N CA -0.278 52.775 53.050 0.005 0.000 0.901 52 N CB 0.129 38.617 38.487 0.003 0.000 1.354 52 N HN -0.158 nan 8.380 nan 0.000 0.491 53 L N 1.285 122.515 121.223 0.013 0.000 2.380 53 L HA 0.597 4.937 4.340 0.000 0.000 0.273 53 L C 0.572 177.452 176.870 0.017 0.000 1.138 53 L CA -0.242 54.609 54.840 0.019 0.000 0.832 53 L CB 0.753 42.826 42.059 0.023 0.000 1.124 53 L HN 0.321 nan 8.230 nan 0.000 0.454 54 A N 6.161 128.993 122.820 0.019 0.000 2.366 54 A HA 0.429 4.749 4.320 0.000 0.000 0.249 54 A C -1.517 176.079 177.584 0.020 0.000 1.084 54 A CA -0.910 51.137 52.037 0.016 0.000 0.794 54 A CB -0.383 18.625 19.000 0.014 0.000 1.034 54 A HN 0.767 nan 8.150 nan 0.000 0.491 55 P HA -0.176 nan 4.420 nan 0.000 0.218 55 P C 0.622 177.937 177.300 0.024 0.000 1.154 55 P CA 1.736 64.847 63.100 0.017 0.000 0.872 55 P CB 0.109 31.817 31.700 0.013 0.000 0.790 56 N N -1.230 117.487 118.700 0.028 0.000 2.230 56 N HA 0.052 4.792 4.740 0.000 0.000 0.202 56 N C 0.231 175.775 175.510 0.058 0.000 1.119 56 N CA 0.294 53.367 53.050 0.039 0.000 0.851 56 N CB 0.133 38.640 38.487 0.034 0.000 0.990 56 N HN 0.389 nan 8.380 nan 0.000 0.497 57 E N 0.574 120.808 120.200 0.056 0.000 2.318 57 E HA 0.368 4.719 4.350 0.000 0.000 0.265 57 E C -0.146 176.505 176.600 0.086 0.000 1.069 57 E CA -0.598 55.849 56.400 0.078 0.000 0.893 57 E CB 1.930 31.668 29.700 0.062 0.000 1.076 57 E HN -0.072 nan 8.360 nan 0.000 0.414 58 V N -0.639 119.351 119.914 0.126 0.000 2.841 58 V HA 0.591 4.711 4.120 0.000 0.000 0.310 58 V C -0.666 175.481 176.094 0.088 0.000 1.090 58 V CA -0.898 61.451 62.300 0.082 0.000 0.930 58 V CB 1.442 33.294 31.823 0.050 0.000 1.014 58 V HN 0.528 nan 8.190 nan 0.000 0.425 59 I N 4.496 125.087 120.570 0.035 0.000 2.433 59 I HA 0.750 4.920 4.170 0.000 0.000 0.292 59 I C -0.237 175.889 176.117 0.015 0.000 1.001 59 I CA -1.025 60.314 61.300 0.066 0.000 1.119 59 I CB 2.070 40.113 38.000 0.073 0.000 1.289 59 I HN 0.789 nan 8.210 nan 0.000 0.438 60 V N 3.138 123.081 119.914 0.049 0.000 3.001 60 V HA 0.677 4.798 4.120 0.000 0.000 0.314 60 V C -0.779 175.407 176.094 0.154 0.000 1.099 60 V CA -0.903 61.412 62.300 0.024 0.000 0.989 60 V CB 1.915 33.658 31.823 -0.133 0.000 1.040 60 V HN 0.828 nan 8.190 nan 0.000 0.434 61 K N 0.667 121.116 120.400 0.082 0.000 2.221 61 K HA 0.666 4.986 4.320 0.000 0.000 0.258 61 K C -0.487 176.056 176.600 -0.095 0.000 0.944 61 K CA -0.378 55.837 56.287 -0.121 0.000 0.823 61 K CB 1.792 34.210 32.500 -0.136 0.000 1.113 61 K HN 0.665 nan 8.250 nan 0.000 0.431 62 T N 3.586 117.964 114.554 -0.293 0.000 2.884 62 T HA 0.150 4.500 4.350 0.000 0.000 0.298 62 T C 1.083 175.503 174.700 -0.467 0.000 0.998 62 T CA -0.492 61.274 62.100 -0.556 0.000 1.124 62 T CB 0.553 68.891 68.868 -0.884 0.000 0.931 62 T HN 0.551 nan 8.240 nan 0.000 0.531 63 L N 1.473 122.445 121.223 -0.418 0.000 2.388 63 L HA 0.410 4.751 4.340 0.000 0.000 0.209 63 L C 1.288 178.133 176.870 -0.041 0.000 1.061 63 L CA 0.021 54.735 54.840 -0.210 0.000 0.834 63 L CB 0.062 41.898 42.059 -0.373 0.000 1.029 63 L HN 0.811 nan 8.230 nan 0.000 0.473 64 G N -0.432 108.284 108.800 -0.140 0.000 2.556 64 G HA2 0.445 4.405 3.960 0.000 0.000 0.294 64 G HA3 0.445 4.405 3.960 0.000 0.000 0.294 64 G C -1.455 173.417 174.900 -0.047 0.000 1.516 64 G CA -0.147 44.959 45.100 0.011 0.000 0.824 64 G HN -0.032 nan 8.290 nan 0.000 0.535 65 S N 1.202 116.966 115.700 0.106 0.000 2.572 65 S HA 0.846 5.316 4.470 0.000 0.000 0.274 65 S C -3.186 171.532 174.600 0.196 0.000 1.150 65 S CA -1.248 57.054 58.200 0.172 0.000 0.944 65 S CB 3.396 66.788 63.200 0.320 0.000 1.071 65 S HN 0.639 nan 8.310 nan 0.000 0.479 66 P HA 0.451 nan 4.420 nan 0.000 0.278 66 P C -0.938 176.563 177.300 0.336 0.000 1.266 66 P CA -0.673 62.538 63.100 0.187 0.000 0.807 66 P CB 0.958 32.760 31.700 0.170 0.000 1.094 67 V N 2.603 122.653 119.914 0.226 0.000 2.328 67 V HA 0.279 4.399 4.120 0.000 0.000 0.278 67 V C 0.241 176.512 176.094 0.295 0.000 1.021 67 V CA -0.374 62.142 62.300 0.360 0.000 0.838 67 V CB 0.216 32.129 31.823 0.150 0.000 0.999 67 V HN 0.515 nan 8.190 nan 0.000 0.447 68 N N 5.882 124.779 118.700 0.329 0.000 2.404 68 N HA 0.463 5.203 4.740 0.000 0.000 0.297 68 N C -1.940 173.662 175.510 0.153 0.000 1.163 68 N CA -1.828 51.346 53.050 0.207 0.000 0.864 68 N CB 2.118 40.714 38.487 0.183 0.000 1.247 68 N HN 0.122 nan 8.380 nan 0.000 0.510 69 P HA -0.158 nan 4.420 nan 0.000 0.216 69 P C 1.242 178.532 177.300 -0.018 0.000 1.153 69 P CA 1.736 64.877 63.100 0.070 0.000 0.858 69 P CB 0.224 31.972 31.700 0.080 0.000 0.789 70 S N -1.259 114.385 115.700 -0.094 0.000 2.399 70 S HA -0.176 4.294 4.470 0.000 0.000 0.231 70 S C 1.635 175.979 174.600 -0.427 0.000 1.022 70 S CA 1.380 59.320 58.200 -0.432 0.000 0.983 70 S CB -1.230 61.663 63.200 -0.511 0.000 0.803 70 S HN 0.106 nan 8.310 nan 0.000 0.480 71 D N 2.006 122.292 120.400 -0.191 0.000 2.117 71 D HA 0.018 4.659 4.640 0.000 0.000 0.197 71 D C 1.956 178.138 176.300 -0.196 0.000 0.987 71 D CA 1.145 55.004 54.000 -0.234 0.000 0.829 71 D CB -0.370 40.355 40.800 -0.126 0.000 0.961 71 D HN 0.458 nan 8.370 nan 0.000 0.460 72 I N 1.076 121.624 120.570 -0.036 0.000 2.252 72 I HA -0.242 3.928 4.170 0.000 0.000 0.245 72 I C 1.818 177.910 176.117 -0.041 0.000 1.102 72 I CA 0.974 62.283 61.300 0.014 0.000 1.385 72 I CB -0.344 37.709 38.000 0.088 0.000 1.064 72 I HN -0.019 nan 8.210 nan 0.000 0.414 73 N N 0.262 118.923 118.700 -0.065 0.000 2.223 73 N HA -0.200 4.540 4.740 0.000 0.000 0.185 73 N C 1.832 177.334 175.510 -0.012 0.000 1.016 73 N CA 0.794 53.833 53.050 -0.018 0.000 0.863 73 N CB -0.058 38.457 38.487 0.048 0.000 0.983 73 N HN 0.444 nan 8.380 nan 0.000 0.429 74 Q N 0.648 120.401 119.800 -0.079 0.000 2.079 74 Q HA -0.051 4.289 4.340 0.000 0.000 0.200 74 Q C 2.015 178.038 176.000 0.038 0.000 0.974 74 Q CA 0.935 56.752 55.803 0.024 0.000 0.840 74 Q CB -0.005 28.731 28.738 -0.003 0.000 0.898 74 Q HN 0.461 nan 8.270 nan 0.000 0.430 75 I N 0.682 121.174 120.570 -0.130 0.000 2.286 75 I HA -0.285 3.885 4.170 0.000 0.000 0.248 75 I C 2.111 178.130 176.117 -0.163 0.000 1.115 75 I CA 1.212 62.258 61.300 -0.425 0.000 1.392 75 I CB -0.192 37.567 38.000 -0.402 0.000 1.065 75 I HN 0.234 nan 8.210 nan 0.000 0.418 76 Q N 0.495 120.251 119.800 -0.074 0.000 2.369 76 Q HA -0.017 4.323 4.340 0.000 0.000 0.206 76 Q C 1.540 177.487 176.000 -0.088 0.000 0.963 76 Q CA 0.844 56.625 55.803 -0.037 0.000 0.894 76 Q CB 0.097 28.826 28.738 -0.014 0.000 0.965 76 Q HN 0.687 nan 8.270 nan 0.000 0.475 77 G N 0.703 109.362 108.800 -0.235 0.000 2.136 77 G HA2 -0.253 3.707 3.960 0.000 0.000 0.242 77 G HA3 -0.253 3.707 3.960 0.000 0.000 0.242 77 G C 0.465 175.202 174.900 -0.271 0.000 0.989 77 G CA 0.329 45.025 45.100 -0.673 0.000 0.682 77 G HN 0.494 nan 8.290 nan 0.000 0.522 78 V N -3.230 116.628 119.914 -0.093 0.000 2.982 78 V HA 0.718 4.838 4.120 0.000 0.000 0.368 78 V C 0.002 176.128 176.094 0.054 0.000 1.350 78 V CA -0.980 61.305 62.300 -0.026 0.000 1.251 78 V CB -0.303 31.523 31.823 0.004 0.000 1.284 78 V HN 0.511 nan 8.190 nan 0.000 0.533 79 Y N 1.277 121.526 120.300 -0.084 0.000 2.393 79 Y HA 0.671 5.221 4.550 0.000 0.000 0.341 79 Y C -1.724 174.159 175.900 -0.028 0.000 0.988 79 Y CA -2.186 55.883 58.100 -0.052 0.000 1.078 79 Y CB 2.607 41.060 38.460 -0.012 0.000 1.203 79 Y HN 0.086 nan 8.280 nan 0.000 0.453 80 P HA -0.092 nan 4.420 nan 0.000 0.219 80 P C -0.505 176.777 177.300 -0.029 0.000 1.146 80 P CA 1.240 64.200 63.100 -0.232 0.000 0.808 80 P CB 0.366 31.865 31.700 -0.336 0.000 0.779 81 S N -0.360 115.384 115.700 0.072 0.000 2.502 81 S HA 0.550 5.020 4.470 0.000 0.000 0.304 81 S C -0.910 173.874 174.600 0.308 0.000 1.097 81 S CA -0.743 57.593 58.200 0.227 0.000 1.045 81 S CB 0.375 63.760 63.200 0.308 0.000 1.019 81 S HN 0.026 nan 8.310 nan 0.000 0.481 82 K N 3.286 123.802 120.400 0.193 0.000 2.527 82 K HA 0.667 4.988 4.320 0.000 0.000 0.260 82 K C -3.259 173.406 176.600 0.110 0.000 0.937 82 K CA -2.050 54.345 56.287 0.179 0.000 0.826 82 K CB 1.152 33.781 32.500 0.214 0.000 1.359 82 K HN 0.283 nan 8.250 nan 0.000 0.434 83 P HA 0.072 nan 4.420 nan 0.000 0.271 83 P C -0.585 176.712 177.300 -0.004 0.000 1.216 83 P CA -0.230 62.875 63.100 0.007 0.000 0.776 83 P CB 0.874 32.546 31.700 -0.047 0.000 0.881 84 A N 3.754 126.562 122.820 -0.021 0.000 2.425 84 A HA 0.172 4.492 4.320 0.000 0.000 0.242 84 A C 0.394 177.943 177.584 -0.060 0.000 1.077 84 A CA -0.171 51.851 52.037 -0.025 0.000 0.781 84 A CB -0.048 18.933 19.000 -0.031 0.000 1.020 84 A HN 0.450 nan 8.150 nan 0.000 0.494 85 K N 0.594 120.959 120.400 -0.058 0.000 2.174 85 K HA 0.513 4.833 4.320 0.000 0.000 0.275 85 K C 0.006 176.570 176.600 -0.061 0.000 1.015 85 K CA 0.171 56.404 56.287 -0.090 0.000 0.933 85 K CB 1.147 33.598 32.500 -0.083 0.000 1.025 85 K HN 0.940 nan 8.250 nan 0.000 0.463 86 T N -2.173 112.350 114.554 -0.052 0.000 2.792 86 T HA 0.199 4.549 4.350 0.000 0.000 0.303 86 T C 0.494 175.182 174.700 -0.019 0.000 1.310 86 T CA -0.802 61.272 62.100 -0.044 0.000 1.007 86 T CB 1.419 70.241 68.868 -0.077 0.000 1.335 86 T HN 0.349 nan 8.240 nan 0.000 0.504 87 T N 0.240 114.772 114.554 -0.037 0.000 3.107 87 T HA 0.250 4.600 4.350 0.000 0.000 0.249 87 T C 2.188 176.855 174.700 -0.056 0.000 1.096 87 T CA 0.530 62.618 62.100 -0.020 0.000 1.012 87 T CB -0.536 68.318 68.868 -0.022 0.000 0.977 87 T HN 0.906 nan 8.240 nan 0.000 0.527 88 G N 1.684 110.397 108.800 -0.144 0.000 2.547 88 G HA2 -0.238 3.722 3.960 0.000 0.000 0.221 88 G HA3 -0.238 3.722 3.960 0.000 0.000 0.221 88 G C 0.822 175.455 174.900 -0.445 0.000 1.140 88 G CA 0.718 45.619 45.100 -0.331 0.000 0.760 88 G HN 0.563 nan 8.290 nan 0.000 0.583 89 F N 1.232 121.041 119.950 -0.235 0.000 2.769 89 F HA 0.355 4.882 4.527 0.000 0.000 0.304 89 F C 2.111 177.872 175.800 -0.064 0.000 1.158 89 F CA 0.331 58.146 58.000 -0.308 0.000 1.398 89 F CB 0.148 38.859 39.000 -0.480 0.000 1.094 89 F HN 0.305 nan 8.300 nan 0.000 0.553 90 G N -0.066 108.771 108.800 0.060 0.000 2.377 90 G HA2 -0.399 3.561 3.960 0.000 0.000 0.250 90 G HA3 -0.399 3.561 3.960 0.000 0.000 0.250 90 G C 0.751 175.705 174.900 0.090 0.000 1.039 90 G CA 0.444 45.590 45.100 0.078 0.000 0.625 90 G HN 0.561 nan 8.290 nan 0.000 0.526 91 T N -0.069 114.563 114.554 0.129 0.000 2.785 91 T HA 0.258 4.608 4.350 0.000 0.000 0.339 91 T C 0.757 175.498 174.700 0.068 0.000 1.047 91 T CA 1.391 63.567 62.100 0.127 0.000 1.135 91 T CB 0.309 69.284 68.868 0.178 0.000 1.085 91 T HN 1.954 nan 8.240 nan 0.000 0.510 92 T N -0.431 114.147 114.554 0.041 0.000 2.747 92 T HA 0.484 4.834 4.350 0.000 0.000 0.301 92 T C -0.268 174.432 174.700 -0.001 0.000 0.952 92 T CA -0.217 61.887 62.100 0.007 0.000 0.983 92 T CB -0.206 68.651 68.868 -0.018 0.000 0.930 92 T HN 1.208 nan 8.240 nan 0.000 0.494 93 E N 2.748 122.953 120.200 0.007 0.000 7.533 93 E HA -0.087 4.263 4.350 0.000 0.000 0.371 93 E C -2.869 173.744 176.600 0.021 0.000 0.627 93 E CA -0.836 55.568 56.400 0.006 0.000 1.217 93 E CB -0.716 28.979 29.700 -0.009 0.000 0.935 93 E HN 0.484 nan 8.360 nan 0.000 0.262 94 P HA 0.121 nan 4.420 nan 0.000 0.264 94 P C -1.128 176.157 177.300 -0.024 0.000 1.173 94 P CA 1.328 64.422 63.100 -0.011 0.000 0.761 94 P CB 0.644 32.334 31.700 -0.017 0.000 0.794 95 A N 2.130 124.912 122.820 -0.064 0.000 2.574 95 A HA 0.754 5.074 4.320 0.000 0.000 0.297 95 A C -1.308 176.094 177.584 -0.303 0.000 1.062 95 A CA -0.369 51.567 52.037 -0.169 0.000 0.686 95 A CB 1.629 20.583 19.000 -0.076 0.000 1.285 95 A HN 0.481 nan 8.150 nan 0.000 0.403 96 A N 2.584 125.025 122.820 -0.632 0.000 2.337 96 A HA 0.959 5.279 4.320 0.000 0.000 0.329 96 A C -2.734 174.385 177.584 -0.775 0.000 1.146 96 A CA -1.850 49.788 52.037 -0.665 0.000 0.800 96 A CB 1.021 19.563 19.000 -0.763 0.000 1.220 96 A HN 0.582 nan 8.150 nan 0.000 0.472 97 P HA 0.542 nan 4.420 nan 0.000 0.282 97 P C -0.743 176.328 177.300 -0.382 0.000 1.287 97 P CA -0.376 62.398 63.100 -0.544 0.000 0.792 97 P CB 0.877 32.297 31.700 -0.466 0.000 1.163 98 C N -1.901 117.154 119.300 -0.408 0.000 2.802 98 C HA 0.890 5.350 4.460 0.000 0.000 0.307 98 C C 0.295 174.718 174.990 -0.944 0.000 1.222 98 C CA 0.294 58.930 59.018 -0.638 0.000 1.580 98 C CB 0.738 27.980 27.740 -0.831 0.000 2.119 98 C HN 0.998 nan 8.230 nan 0.000 0.479 99 G N 2.448 110.554 108.800 -1.157 0.000 2.895 99 G HA2 -0.110 3.850 3.960 0.000 0.000 0.686 99 G HA3 -0.110 3.850 3.960 0.000 0.000 0.686 99 G C -0.373 174.417 174.900 -0.182 0.000 1.108 99 G CA -0.315 44.278 45.100 -0.846 0.000 0.761 99 G HN 0.809 nan 8.290 nan 0.000 0.611 100 N N 0.323 119.019 118.700 -0.007 0.000 2.317 100 N HA 0.053 4.793 4.740 0.000 0.000 0.199 100 N C 0.381 175.999 175.510 0.180 0.000 1.145 100 N CA 0.392 53.503 53.050 0.102 0.000 0.882 100 N CB 1.084 39.616 38.487 0.076 0.000 1.113 100 N HN 0.718 nan 8.380 nan 0.000 0.486 101 E N 0.151 120.479 120.200 0.214 0.000 2.207 101 E HA 0.659 5.010 4.350 0.000 0.000 0.270 101 E C -0.442 176.311 176.600 0.255 0.000 0.927 101 E CA -0.722 55.808 56.400 0.217 0.000 0.799 101 E CB 2.444 32.259 29.700 0.192 0.000 1.172 101 E HN 0.143 nan 8.360 nan 0.000 0.404 102 G N 1.028 109.950 108.800 0.204 0.000 2.377 102 G HA2 0.341 4.301 3.960 0.000 0.000 0.297 102 G HA3 0.341 4.301 3.960 0.000 0.000 0.297 102 G C -2.223 172.614 174.900 -0.105 0.000 1.547 102 G CA -0.855 44.263 45.100 0.030 0.000 0.833 102 G HN 0.309 nan 8.290 nan 0.000 0.583 103 L N 0.380 121.351 121.223 -0.420 0.000 2.296 103 L HA 0.934 5.275 4.340 0.000 0.000 0.286 103 L C -1.354 175.076 176.870 -0.732 0.000 1.023 103 L CA -0.901 53.685 54.840 -0.423 0.000 0.812 103 L CB 0.771 42.534 42.059 -0.494 0.000 1.223 103 L HN 0.413 nan 8.230 nan 0.000 0.421 104 F N 2.240 122.041 119.950 -0.249 0.000 2.611 104 F HA 0.624 5.152 4.527 0.000 0.000 0.324 104 F C -0.193 175.452 175.800 -0.258 0.000 1.061 104 F CA -0.723 57.143 58.000 -0.224 0.000 0.954 104 F CB 1.753 40.671 39.000 -0.137 0.000 1.301 104 F HN 0.460 nan 8.300 nan 0.000 0.482 105 E N 0.683 120.887 120.200 0.007 0.000 2.234 105 E HA 0.553 4.903 4.350 0.000 0.000 0.266 105 E C -1.668 174.944 176.600 0.019 0.000 0.877 105 E CA -0.736 55.689 56.400 0.042 0.000 0.758 105 E CB 1.953 31.704 29.700 0.085 0.000 1.170 105 E HN 0.421 nan 8.360 nan 0.000 0.415 106 V N 6.602 126.514 119.914 -0.004 0.000 2.585 106 V HA 0.009 4.129 4.120 0.000 0.000 0.296 106 V C 1.249 177.348 176.094 0.008 0.000 1.035 106 V CA 0.598 62.866 62.300 -0.053 0.000 1.084 106 V CB 0.462 32.246 31.823 -0.065 0.000 0.953 106 V HN 0.716 nan 8.190 nan 0.000 0.483 107 I N 1.040 121.619 120.570 0.015 0.000 4.139 107 I HA 0.491 4.661 4.170 0.000 0.000 0.320 107 I C 0.625 176.759 176.117 0.028 0.000 1.290 107 I CA 0.214 61.538 61.300 0.040 0.000 1.253 107 I CB 0.361 38.406 38.000 0.074 0.000 1.122 107 I HN 0.536 nan 8.210 nan 0.000 0.421 108 K N 1.855 122.265 120.400 0.017 0.000 2.578 108 K HA 0.579 4.900 4.320 0.000 0.000 0.269 108 K C -1.440 175.166 176.600 0.011 0.000 0.941 108 K CA -0.636 55.661 56.287 0.016 0.000 0.847 108 K CB 3.116 35.629 32.500 0.022 0.000 1.397 108 K HN 0.067 nan 8.250 nan 0.000 0.422 109 V N -0.437 119.484 119.914 0.012 0.000 3.040 109 V HA 0.872 4.993 4.120 0.000 0.000 0.312 109 V C 0.143 176.249 176.094 0.020 0.000 1.115 109 V CA -0.496 61.814 62.300 0.017 0.000 0.998 109 V CB 1.553 33.384 31.823 0.012 0.000 1.042 109 V HN 0.814 nan 8.190 nan 0.000 0.433 110 G N 1.032 109.848 108.800 0.026 0.000 2.599 110 G HA2 0.387 4.347 3.960 0.000 0.000 0.264 110 G HA3 0.387 4.347 3.960 0.000 0.000 0.264 110 G C 1.073 175.984 174.900 0.018 0.000 1.200 110 G CA 0.143 45.256 45.100 0.023 0.000 0.896 110 G HN 1.761 nan 8.290 nan 0.000 0.536 111 S N -0.659 115.050 115.700 0.015 0.000 2.440 111 S HA -0.179 4.292 4.470 0.000 0.000 0.238 111 S C 1.609 176.216 174.600 0.012 0.000 1.010 111 S CA 1.535 59.742 58.200 0.012 0.000 0.972 111 S CB -0.138 63.068 63.200 0.010 0.000 0.774 111 S HN 0.570 nan 8.310 nan 0.000 0.501 112 N N 0.444 119.153 118.700 0.015 0.000 2.203 112 N HA 0.179 4.919 4.740 0.000 0.000 0.207 112 N C -0.743 174.778 175.510 0.018 0.000 1.130 112 N CA -0.131 52.928 53.050 0.015 0.000 0.861 112 N CB 0.527 39.022 38.487 0.014 0.000 1.005 112 N HN 0.225 nan 8.380 nan 0.000 0.507 113 V N 1.442 121.368 119.914 0.021 0.000 2.432 113 V HA 0.187 4.308 4.120 0.000 0.000 0.271 113 V C 0.995 177.100 176.094 0.018 0.000 1.046 113 V CA 0.125 62.439 62.300 0.024 0.000 0.945 113 V CB 1.196 33.037 31.823 0.030 0.000 0.992 113 V HN 0.425 nan 8.190 nan 0.000 0.471 114 S N 1.596 117.306 115.700 0.017 0.000 2.593 114 S HA -0.035 4.436 4.470 0.000 0.000 0.235 114 S C 1.732 176.339 174.600 0.012 0.000 1.059 114 S CA 0.401 58.608 58.200 0.012 0.000 0.953 114 S CB 0.158 63.364 63.200 0.009 0.000 0.897 114 S HN 0.764 nan 8.310 nan 0.000 0.507 115 S N 1.428 117.139 115.700 0.018 0.000 2.481 115 S HA 0.328 4.798 4.470 0.000 0.000 0.231 115 S C 0.456 175.067 174.600 0.018 0.000 0.996 115 S CA -0.143 58.068 58.200 0.018 0.000 0.942 115 S CB -0.530 62.686 63.200 0.026 0.000 0.768 115 S HN 0.512 nan 8.310 nan 0.000 0.520 116 L N 0.569 121.802 121.223 0.016 0.000 2.393 116 L HA 0.657 4.998 4.340 0.000 0.000 0.260 116 L C -0.635 176.237 176.870 0.002 0.000 1.002 116 L CA -0.664 54.180 54.840 0.007 0.000 0.818 116 L CB 2.375 44.432 42.059 -0.003 0.000 1.369 116 L HN 0.126 nan 8.230 nan 0.000 0.412 117 E N 0.567 120.767 120.200 0.000 0.000 2.416 117 E HA 0.607 4.958 4.350 0.000 0.000 0.273 117 E C -0.985 175.617 176.600 0.005 0.000 0.935 117 E CA -1.093 55.308 56.400 0.002 0.000 0.784 117 E CB 2.319 32.021 29.700 0.002 0.000 1.301 117 E HN 0.653 nan 8.360 nan 0.000 0.454 118 A N 0.439 123.264 122.820 0.008 0.000 2.565 118 A HA 0.382 4.702 4.320 0.000 0.000 0.237 118 A C 1.190 178.790 177.584 0.028 0.000 1.053 118 A CA 1.279 53.327 52.037 0.018 0.000 0.755 118 A CB -0.683 18.329 19.000 0.020 0.000 0.980 118 A HN 0.907 nan 8.150 nan 0.000 0.506 119 G N 1.870 110.701 108.800 0.051 0.000 2.258 119 G HA2 -0.198 3.763 3.960 0.000 0.000 0.233 119 G HA3 -0.198 3.763 3.960 0.000 0.000 0.233 119 G C 0.027 174.992 174.900 0.107 0.000 1.006 119 G CA 0.290 45.434 45.100 0.074 0.000 0.620 119 G HN 0.841 nan 8.290 nan 0.000 0.511 120 D N 0.243 120.692 120.400 0.081 0.000 2.443 120 D HA 0.347 4.987 4.640 0.000 0.000 0.239 120 D C 0.275 176.732 176.300 0.262 0.000 1.136 120 D CA 0.131 54.194 54.000 0.105 0.000 0.879 120 D CB 0.360 41.191 40.800 0.051 0.000 1.195 120 D HN 0.198 nan 8.370 nan 0.000 0.443 121 W N 1.737 123.024 121.300 -0.021 0.000 2.376 121 W HA 0.418 5.078 4.660 0.000 0.000 0.322 121 W C 0.025 176.543 176.519 -0.002 0.000 1.160 121 W CA -0.803 56.537 57.345 -0.008 0.000 1.218 121 W CB 0.527 29.986 29.460 -0.002 0.000 1.205 121 W HN 0.045 nan 8.180 nan 0.000 0.559 122 V N 2.454 122.465 119.914 0.161 0.000 3.147 122 V HA 0.752 4.873 4.120 0.000 0.000 0.306 122 V C -0.665 175.537 176.094 0.180 0.000 1.209 122 V CA -1.524 60.851 62.300 0.124 0.000 1.023 122 V CB 1.692 33.517 31.823 0.003 0.000 1.059 122 V HN 0.474 nan 8.190 nan 0.000 0.435 123 I N -1.522 119.151 120.570 0.171 0.000 3.002 123 I HA 0.873 5.044 4.170 0.000 0.000 0.310 123 I C -2.871 173.266 176.117 0.034 0.000 1.087 123 I CA -2.830 58.568 61.300 0.164 0.000 1.017 123 I CB 2.262 40.316 38.000 0.091 0.000 1.226 123 I HN 0.391 nan 8.210 nan 0.000 0.443 124 P HA 0.128 nan 4.420 nan 0.000 0.271 124 P C 0.304 177.409 177.300 -0.324 0.000 1.218 124 P CA -0.273 62.517 63.100 -0.518 0.000 0.780 124 P CB 0.941 32.260 31.700 -0.635 0.000 0.901 125 S N 0.508 115.945 115.700 -0.438 0.000 2.501 125 S HA 0.024 4.494 4.470 0.000 0.000 0.220 125 S C 0.589 174.767 174.600 -0.704 0.000 0.997 125 S CA 0.580 58.471 58.200 -0.514 0.000 0.919 125 S CB -0.534 62.308 63.200 -0.596 0.000 0.778 125 S HN 0.457 nan 8.310 nan 0.000 0.523 126 H N 0.490 119.489 119.070 -0.119 0.000 2.894 126 H HA 0.567 5.124 4.556 0.000 0.000 0.368 126 H C 0.115 175.437 175.328 -0.011 0.000 1.181 126 H CA -0.657 55.354 56.048 -0.061 0.000 1.146 126 H CB 1.602 31.332 29.762 -0.053 0.000 1.839 126 H HN 0.157 nan 8.280 nan 0.000 0.557 127 V N -0.417 119.584 119.914 0.145 0.000 3.546 127 V HA 0.129 4.249 4.120 0.000 0.000 0.296 127 V C 0.651 176.830 176.094 0.142 0.000 1.082 127 V CA -0.791 61.584 62.300 0.126 0.000 1.086 127 V CB 0.200 32.091 31.823 0.114 0.000 1.174 127 V HN 0.949 nan 8.190 nan 0.000 0.464 128 N N -1.246 117.529 118.700 0.125 0.000 2.714 128 N HA -0.273 4.467 4.740 0.000 0.000 0.250 128 N C 0.036 175.600 175.510 0.091 0.000 1.117 128 N CA 1.443 54.545 53.050 0.086 0.000 0.719 128 N CB -1.694 36.833 38.487 0.066 0.000 1.081 128 N HN 0.936 nan 8.380 nan 0.000 0.557 129 F N 0.880 120.821 119.950 -0.015 0.000 2.206 129 F HA 0.152 4.679 4.527 0.000 0.000 0.298 129 F C 1.551 177.346 175.800 -0.010 0.000 1.090 129 F CA 1.827 59.807 58.000 -0.033 0.000 1.323 129 F CB 0.031 38.998 39.000 -0.054 0.000 1.028 129 F HN 0.274 nan 8.300 nan 0.000 0.492 130 G N 0.636 109.468 108.800 0.052 0.000 2.898 130 G HA2 -0.202 3.758 3.960 0.000 0.000 0.267 130 G HA3 -0.202 3.758 3.960 0.000 0.000 0.267 130 G C 0.464 175.464 174.900 0.166 0.000 1.061 130 G CA 0.251 45.308 45.100 -0.071 0.000 1.230 130 G HN 0.652 nan 8.290 nan 0.000 0.569 131 T N -2.925 111.805 114.554 0.293 0.000 3.060 131 T HA 0.162 4.513 4.350 0.000 0.000 0.249 131 T C 0.629 175.640 174.700 0.517 0.000 1.079 131 T CA 0.349 62.806 62.100 0.595 0.000 1.013 131 T CB 0.138 69.371 68.868 0.609 0.000 0.975 131 T HN 0.481 nan 8.240 nan 0.000 0.518 132 W N 4.782 126.061 121.300 -0.035 0.000 1.664 132 W HA 0.532 5.193 4.660 0.000 0.000 0.428 132 W C 0.632 177.071 176.519 -0.134 0.000 0.726 132 W CA -1.731 55.436 57.345 -0.297 0.000 1.774 132 W CB -1.034 27.883 29.460 -0.905 0.000 1.801 132 W HN 0.430 nan 8.180 nan 0.000 0.243 133 R N -1.557 119.091 120.500 0.246 0.000 2.728 133 R HA 0.411 4.751 4.340 0.000 0.000 0.274 133 R C 0.715 177.022 176.300 0.012 0.000 1.030 133 R CA -0.352 55.864 56.100 0.193 0.000 0.876 133 R CB 0.546 30.986 30.300 0.234 0.000 1.259 133 R HN -0.043 nan 8.270 nan 0.000 0.468 134 T N -3.097 111.489 114.554 0.053 0.000 3.014 134 T HA 0.166 4.516 4.350 0.000 0.000 0.263 134 T C 0.094 174.573 174.700 -0.368 0.000 1.078 134 T CA 0.858 62.821 62.100 -0.228 0.000 1.135 134 T CB -0.338 68.617 68.868 0.144 0.000 0.895 134 T HN 0.655 nan 8.240 nan 0.000 0.480 135 H N -0.166 118.988 119.070 0.140 0.000 2.990 135 H HA 0.798 5.354 4.556 0.000 0.000 0.336 135 H C -0.917 174.614 175.328 0.339 0.000 1.306 135 H CA -0.518 55.646 56.048 0.193 0.000 1.118 135 H CB 1.820 31.617 29.762 0.058 0.000 1.856 135 H HN 0.426 nan 8.280 nan 0.000 0.538 136 A N 0.977 124.057 122.820 0.432 0.000 2.594 136 A HA 0.597 4.917 4.320 0.000 0.000 0.295 136 A C -2.043 175.728 177.584 0.313 0.000 1.071 136 A CA -0.562 51.699 52.037 0.374 0.000 0.685 136 A CB 1.495 20.730 19.000 0.391 0.000 1.285 136 A HN 0.488 nan 8.150 nan 0.000 0.405 137 L N 1.350 122.718 121.223 0.242 0.000 2.333 137 L HA 0.917 5.258 4.340 0.000 0.000 0.280 137 L C 0.184 177.177 176.870 0.204 0.000 1.004 137 L CA 0.668 55.627 54.840 0.198 0.000 0.820 137 L CB 1.582 43.712 42.059 0.117 0.000 1.247 137 L HN 1.317 nan 8.230 nan 0.000 0.416 138 G N 3.209 112.186 108.800 0.296 0.000 2.749 138 G HA2 0.366 4.326 3.960 0.000 0.000 0.300 138 G HA3 0.366 4.326 3.960 0.000 0.000 0.300 138 G C -1.505 173.532 174.900 0.227 0.000 1.352 138 G CA -0.959 44.283 45.100 0.236 0.000 0.789 138 G HN 0.651 nan 8.290 nan 0.000 0.509 139 N N -0.123 118.659 118.700 0.137 0.000 2.489 139 N HA 0.286 5.026 4.740 0.000 0.000 0.284 139 N C 0.617 176.247 175.510 0.199 0.000 1.158 139 N CA -0.352 52.771 53.050 0.123 0.000 0.965 139 N CB 1.639 40.159 38.487 0.054 0.000 1.195 139 N HN 0.610 nan 8.380 nan 0.000 0.506 140 D N 0.196 120.701 120.400 0.176 0.000 2.182 140 D HA -0.241 4.399 4.640 0.000 0.000 0.201 140 D C 0.864 177.269 176.300 0.175 0.000 0.986 140 D CA 1.321 55.447 54.000 0.209 0.000 0.847 140 D CB -0.308 40.560 40.800 0.115 0.000 0.942 140 D HN 0.630 nan 8.370 nan 0.000 0.467 141 D N -0.045 120.405 120.400 0.084 0.000 2.363 141 D HA -0.110 4.530 4.640 0.000 0.000 0.226 141 D C 0.465 176.741 176.300 -0.041 0.000 1.020 141 D CA 0.183 54.203 54.000 0.033 0.000 0.892 141 D CB -0.255 40.567 40.800 0.036 0.000 0.900 141 D HN 0.101 nan 8.370 nan 0.000 0.531 142 D N -0.549 119.762 120.400 -0.149 0.000 2.340 142 D HA 0.107 4.747 4.640 0.000 0.000 0.220 142 D C -0.305 175.484 176.300 -0.851 0.000 1.039 142 D CA 0.189 53.926 54.000 -0.439 0.000 0.866 142 D CB 0.183 40.632 40.800 -0.585 0.000 0.913 142 D HN 0.246 nan 8.370 nan 0.000 0.523 143 F N -0.159 119.712 119.950 -0.133 0.000 2.588 143 F HA 0.492 5.019 4.527 0.000 0.000 0.314 143 F C 0.009 175.736 175.800 -0.123 0.000 1.069 143 F CA -1.081 56.815 58.000 -0.174 0.000 0.931 143 F CB 1.981 40.897 39.000 -0.141 0.000 1.260 143 F HN -0.398 nan 8.300 nan 0.000 0.465 144 I N 1.846 122.473 120.570 0.095 0.000 2.436 144 I HA 0.299 4.470 4.170 0.000 0.000 0.289 144 I C -0.457 175.706 176.117 0.076 0.000 1.010 144 I CA -0.881 60.443 61.300 0.040 0.000 1.098 144 I CB 2.041 40.030 38.000 -0.017 0.000 1.266 144 I HN 0.504 nan 8.210 nan 0.000 0.434 145 K N 6.931 127.369 120.400 0.064 0.000 2.270 145 K HA 0.571 4.891 4.320 0.000 0.000 0.276 145 K C -1.302 175.348 176.600 0.083 0.000 1.023 145 K CA -0.248 56.085 56.287 0.076 0.000 0.955 145 K CB 0.809 33.340 32.500 0.052 0.000 0.975 145 K HN 0.546 nan 8.250 nan 0.000 0.471 146 L N 5.328 126.633 121.223 0.137 0.000 2.341 146 L HA 0.523 4.863 4.340 0.000 0.000 0.267 146 L C -2.186 174.760 176.870 0.127 0.000 1.009 146 L CA -2.560 52.370 54.840 0.150 0.000 0.819 146 L CB 2.003 44.209 42.059 0.246 0.000 1.323 146 L HN 0.655 nan 8.230 nan 0.000 0.425 147 P HA 0.091 nan 4.420 nan 0.000 0.276 147 P C -1.403 175.755 177.300 -0.237 0.000 1.230 147 P CA -0.386 62.675 63.100 -0.066 0.000 0.776 147 P CB 0.692 32.354 31.700 -0.065 0.000 0.888 148 N N 3.376 121.786 118.700 -0.484 0.000 2.434 148 N HA 0.230 4.970 4.740 0.000 0.000 0.266 148 N C -2.104 172.946 175.510 -0.768 0.000 1.223 148 N CA -2.248 50.082 53.050 -1.201 0.000 0.972 148 N CB -0.943 36.700 38.487 -1.407 0.000 1.207 148 N HN 0.086 nan 8.380 nan 0.000 0.525 149 P HA -0.170 nan 4.420 nan 0.000 0.216 149 P C 0.970 178.112 177.300 -0.263 0.000 1.150 149 P CA 2.428 65.287 63.100 -0.402 0.000 0.843 149 P CB -0.088 31.427 31.700 -0.308 0.000 0.787 150 A N -0.478 122.180 122.820 -0.269 0.000 1.902 150 A HA -0.275 4.045 4.320 0.000 0.000 0.217 150 A C 2.232 179.729 177.584 -0.146 0.000 1.181 150 A CA 1.755 53.692 52.037 -0.167 0.000 0.623 150 A CB -1.319 17.596 19.000 -0.141 0.000 0.818 150 A HN 0.209 nan 8.150 nan 0.000 0.443 151 Q N -0.380 119.312 119.800 -0.179 0.000 2.079 151 Q HA -0.102 4.239 4.340 0.000 0.000 0.200 151 Q C 2.476 178.411 176.000 -0.108 0.000 0.974 151 Q CA 1.706 57.431 55.803 -0.131 0.000 0.840 151 Q CB -0.221 28.434 28.738 -0.138 0.000 0.898 151 Q HN 0.631 nan 8.270 nan 0.000 0.430 152 S N 0.899 116.521 115.700 -0.129 0.000 2.356 152 S HA -0.184 4.286 4.470 0.000 0.000 0.223 152 S C 1.818 176.378 174.600 -0.066 0.000 1.032 152 S CA 1.312 59.459 58.200 -0.087 0.000 1.005 152 S CB -0.161 62.984 63.200 -0.091 0.000 0.867 152 S HN 0.266 nan 8.310 nan 0.000 0.449 153 K N 1.210 121.564 120.400 -0.077 0.000 2.057 153 K HA -0.001 4.320 4.320 0.000 0.000 0.206 153 K C 2.208 178.781 176.600 -0.045 0.000 1.050 153 K CA 1.074 57.329 56.287 -0.054 0.000 0.935 153 K CB -0.315 32.151 32.500 -0.058 0.000 0.715 153 K HN 0.297 nan 8.250 nan 0.000 0.439 154 A N 1.204 123.993 122.820 -0.053 0.000 1.972 154 A HA -0.168 4.152 4.320 0.000 0.000 0.219 154 A C 1.720 179.283 177.584 -0.034 0.000 1.169 154 A CA 1.558 53.570 52.037 -0.042 0.000 0.635 154 A CB -0.622 18.351 19.000 -0.046 0.000 0.810 154 A HN 0.531 nan 8.150 nan 0.000 0.446 155 N N -0.829 117.848 118.700 -0.038 0.000 2.449 155 N HA 0.128 4.868 4.740 0.000 0.000 0.191 155 N C 0.998 176.495 175.510 -0.022 0.000 1.161 155 N CA 0.706 53.738 53.050 -0.030 0.000 0.863 155 N CB -0.093 38.374 38.487 -0.033 0.000 0.980 155 N HN 0.515 nan 8.380 nan 0.000 0.458 156 G N 1.150 109.938 108.800 -0.021 0.000 2.179 156 G HA2 -0.226 3.734 3.960 0.000 0.000 0.260 156 G HA3 -0.226 3.734 3.960 0.000 0.000 0.260 156 G C -0.219 174.676 174.900 -0.008 0.000 0.977 156 G CA -0.069 45.023 45.100 -0.013 0.000 0.641 156 G HN 0.229 nan 8.290 nan 0.000 0.533 157 K N 0.319 120.713 120.400 -0.010 0.000 2.295 157 K HA 0.331 4.652 4.320 0.000 0.000 0.270 157 K C -1.256 175.346 176.600 0.004 0.000 1.011 157 K CA -1.501 54.787 56.287 0.001 0.000 0.953 157 K CB 0.945 33.446 32.500 0.001 0.000 0.956 157 K HN 0.015 nan 8.250 nan 0.000 0.477 158 P HA -0.061 nan 4.420 nan 0.000 0.223 158 P C -0.420 176.892 177.300 0.020 0.000 1.151 158 P CA 1.139 64.251 63.100 0.019 0.000 0.787 158 P CB 0.409 32.126 31.700 0.029 0.000 0.788 159 N N -1.618 117.098 118.700 0.027 0.000 2.610 159 N HA 0.458 5.198 4.740 0.000 0.000 0.264 159 N C -0.570 174.946 175.510 0.011 0.000 1.348 159 N CA -0.514 52.552 53.050 0.027 0.000 0.819 159 N CB 2.202 40.725 38.487 0.060 0.000 1.521 159 N HN -0.137 nan 8.380 nan 0.000 0.497 160 G N 0.171 108.963 108.800 -0.013 0.000 2.537 160 G HA2 0.592 4.552 3.960 0.000 0.000 0.308 160 G HA3 0.592 4.552 3.960 0.000 0.000 0.308 160 G C -0.666 174.216 174.900 -0.030 0.000 1.237 160 G CA -0.422 44.645 45.100 -0.055 0.000 0.968 160 G HN 0.242 nan 8.290 nan 0.000 0.481 161 L N 1.248 122.451 121.223 -0.033 0.000 2.456 161 L HA 0.296 4.637 4.340 0.000 0.000 0.272 161 L C 1.631 178.574 176.870 0.122 0.000 1.189 161 L CA 0.002 54.850 54.840 0.014 0.000 0.846 161 L CB 0.809 42.956 42.059 0.146 0.000 1.111 161 L HN 0.737 nan 8.230 nan 0.000 0.475 162 T N -0.483 114.098 114.554 0.045 0.000 2.847 162 T HA 0.392 4.743 4.350 0.000 0.000 0.279 162 T C 1.531 176.315 174.700 0.141 0.000 0.984 162 T CA -0.624 61.539 62.100 0.106 0.000 0.988 162 T CB 0.594 69.470 68.868 0.015 0.000 1.040 162 T HN 0.403 nan 8.240 nan 0.000 0.528 163 I N 0.965 121.590 120.570 0.091 0.000 2.226 163 I HA -0.149 4.021 4.170 0.000 0.000 0.245 163 I C 2.738 178.788 176.117 -0.111 0.000 1.100 163 I CA 1.561 62.799 61.300 -0.104 0.000 1.374 163 I CB -0.509 37.430 38.000 -0.101 0.000 1.057 163 I HN 0.733 nan 8.210 nan 0.000 0.413 164 N N 0.757 119.427 118.700 -0.050 0.000 2.120 164 N HA -0.218 4.522 4.740 0.000 0.000 0.188 164 N C 1.880 177.377 175.510 -0.022 0.000 1.024 164 N CA 1.448 54.481 53.050 -0.029 0.000 0.852 164 N CB 0.005 38.491 38.487 -0.002 0.000 1.003 164 N HN 0.310 nan 8.380 nan 0.000 0.424 165 Q N -0.922 118.831 119.800 -0.077 0.000 2.084 165 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 165 Q C 2.083 178.038 176.000 -0.075 0.000 0.978 165 Q CA 1.469 57.162 55.803 -0.183 0.000 0.844 165 Q CB -0.354 28.005 28.738 -0.632 0.000 0.898 165 Q HN 0.514 nan 8.270 nan 0.000 0.426 166 G N 0.458 109.229 108.800 -0.048 0.000 2.402 166 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 166 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 166 G C 1.457 176.332 174.900 -0.042 0.000 1.162 166 G CA 0.697 45.790 45.100 -0.012 0.000 0.777 166 G HN 0.412 nan 8.290 nan 0.000 0.539 167 A N 0.433 123.199 122.820 -0.090 0.000 2.067 167 A HA 0.090 4.410 4.320 0.000 0.000 0.219 167 A C 2.302 179.912 177.584 0.044 0.000 1.158 167 A CA 2.301 54.304 52.037 -0.056 0.000 0.661 167 A CB -0.475 18.477 19.000 -0.080 0.000 0.801 167 A HN 0.577 nan 8.150 nan 0.000 0.452 168 T N -4.010 110.590 114.554 0.077 0.000 3.182 168 T HA 0.355 4.705 4.350 0.000 0.000 0.277 168 T C 1.209 176.004 174.700 0.158 0.000 1.013 168 T CA 0.174 62.358 62.100 0.142 0.000 0.900 168 T CB -0.193 68.785 68.868 0.184 0.000 1.098 168 T HN 0.268 nan 8.240 nan 0.000 0.543 169 I N 2.105 122.753 120.570 0.129 0.000 2.761 169 I HA -0.075 4.095 4.170 0.000 0.000 0.261 169 I C 2.419 178.582 176.117 0.076 0.000 1.198 169 I CA 1.102 62.478 61.300 0.126 0.000 1.482 169 I CB 0.130 38.222 38.000 0.153 0.000 1.100 169 I HN 0.470 nan 8.210 nan 0.000 0.445 170 S N -0.829 114.921 115.700 0.083 0.000 2.453 170 S HA -0.025 4.445 4.470 0.000 0.000 0.231 170 S C 1.478 176.128 174.600 0.084 0.000 1.005 170 S CA 0.908 59.148 58.200 0.067 0.000 0.949 170 S CB -0.004 63.234 63.200 0.063 0.000 0.774 170 S HN 0.274 nan 8.310 nan 0.000 0.510 171 V N 1.563 121.548 119.914 0.119 0.000 3.001 171 V HA 0.118 4.239 4.120 0.000 0.000 0.228 171 V C 2.133 178.331 176.094 0.173 0.000 1.204 171 V CA 0.683 63.079 62.300 0.161 0.000 1.247 171 V CB -0.762 31.180 31.823 0.199 0.000 1.093 171 V HN 0.321 nan 8.190 nan 0.000 0.504 172 N N 0.960 119.776 118.700 0.192 0.000 2.084 172 N HA -0.093 4.647 4.740 0.000 0.000 0.190 172 N C -0.759 174.793 175.510 0.069 0.000 1.030 172 N CA 1.829 55.017 53.050 0.230 0.000 0.849 172 N CB -1.582 37.151 38.487 0.410 0.000 1.012 172 N HN 0.378 nan 8.380 nan 0.000 0.423 173 P HA -0.013 nan 4.420 nan 0.000 0.217 173 P C 1.639 178.870 177.300 -0.115 0.000 1.151 173 P CA 0.783 63.585 63.100 -0.497 0.000 0.828 173 P CB 0.013 31.345 31.700 -0.614 0.000 0.788 174 L N -1.428 119.779 121.223 -0.027 0.000 2.093 174 L HA -0.132 4.208 4.340 0.000 0.000 0.208 174 L C 2.255 179.206 176.870 0.135 0.000 1.085 174 L CA 1.729 56.605 54.840 0.059 0.000 0.755 174 L CB -1.793 40.304 42.059 0.064 0.000 0.904 174 L HN 0.044 nan 8.230 nan 0.000 0.435 175 T N 0.319 114.954 114.554 0.135 0.000 2.708 175 T HA -0.171 4.179 4.350 0.000 0.000 0.266 175 T C 2.057 176.626 174.700 -0.219 0.000 1.037 175 T CA 1.525 63.675 62.100 0.083 0.000 1.146 175 T CB -0.179 68.786 68.868 0.161 0.000 0.865 175 T HN 0.453 nan 8.240 nan 0.000 0.435 176 A N 0.238 122.991 122.820 -0.110 0.000 1.877 176 A HA -0.093 4.227 4.320 0.000 0.000 0.216 176 A C 2.103 179.631 177.584 -0.093 0.000 1.186 176 A CA 1.569 53.523 52.037 -0.138 0.000 0.620 176 A CB -1.065 17.960 19.000 0.042 0.000 0.822 176 A HN 0.593 nan 8.150 nan 0.000 0.443 177 Y N 0.351 120.610 120.300 -0.069 0.000 2.145 177 Y HA -0.163 4.387 4.550 0.000 0.000 0.286 177 Y C 2.038 177.934 175.900 -0.007 0.000 1.145 177 Y CA 1.993 60.090 58.100 -0.005 0.000 1.148 177 Y CB -0.221 38.246 38.460 0.012 0.000 0.981 177 Y HN 0.219 nan 8.280 nan 0.000 0.507 178 L N -0.766 120.537 121.223 0.133 0.000 2.093 178 L HA -0.258 4.082 4.340 0.000 0.000 0.208 178 L C 2.481 179.397 176.870 0.076 0.000 1.085 178 L CA 1.373 56.302 54.840 0.149 0.000 0.755 178 L CB -0.465 41.775 42.059 0.302 0.000 0.904 178 L HN 0.320 nan 8.230 nan 0.000 0.435 179 M N -0.703 118.729 119.600 -0.281 0.000 2.159 179 M HA -0.203 4.278 4.480 0.000 0.000 0.263 179 M C 2.172 178.388 176.300 -0.141 0.000 1.063 179 M CA 1.662 56.765 55.300 -0.328 0.000 1.110 179 M CB -0.240 31.949 32.600 -0.685 0.000 1.374 179 M HN 0.263 nan 8.290 nan 0.000 0.411 180 L N -0.672 120.413 121.223 -0.230 0.000 2.240 180 L HA -0.093 4.247 4.340 0.000 0.000 0.211 180 L C 2.383 179.191 176.870 -0.104 0.000 1.106 180 L CA 1.376 56.076 54.840 -0.233 0.000 0.793 180 L CB -0.544 41.366 42.059 -0.249 0.000 0.927 180 L HN 0.453 nan 8.230 nan 0.000 0.446 181 T N -6.874 107.622 114.554 -0.097 0.000 2.955 181 T HA -0.033 4.318 4.350 0.000 0.000 0.251 181 T C 1.529 176.248 174.700 0.031 0.000 1.002 181 T CA -0.067 62.002 62.100 -0.052 0.000 0.970 181 T CB -0.100 68.632 68.868 -0.225 0.000 1.091 181 T HN 0.156 nan 8.240 nan 0.000 0.495 182 H N -0.276 118.754 119.070 -0.067 0.000 2.551 182 H HA 0.349 4.905 4.556 0.000 0.000 0.266 182 H C 0.762 175.791 175.328 -0.497 0.000 0.964 182 H CA 0.511 56.407 56.048 -0.253 0.000 1.180 182 H CB 0.070 29.647 29.762 -0.309 0.000 1.408 182 H HN 0.484 nan 8.280 nan 0.000 0.563 183 Y N -1.354 118.919 120.300 -0.045 0.000 2.594 183 Y HA 0.216 4.766 4.550 0.000 0.000 0.283 183 Y C 0.445 176.295 175.900 -0.085 0.000 1.140 183 Y CA 0.453 58.504 58.100 -0.081 0.000 1.261 183 Y CB 0.746 39.197 38.460 -0.015 0.000 1.358 183 Y HN 0.015 nan 8.280 nan 0.000 0.513 184 V N -1.519 118.435 119.914 0.068 0.000 2.789 184 V HA 0.517 4.638 4.120 0.000 0.000 0.311 184 V C -1.010 175.048 176.094 -0.060 0.000 1.073 184 V CA -1.685 60.613 62.300 -0.003 0.000 0.921 184 V CB 2.091 33.916 31.823 0.004 0.000 1.009 184 V HN -0.009 nan 8.190 nan 0.000 0.426 185 K N 4.351 124.717 120.400 -0.057 0.000 2.284 185 K HA 0.560 4.880 4.320 0.000 0.000 0.287 185 K C -0.927 175.604 176.600 -0.115 0.000 1.081 185 K CA -0.288 55.959 56.287 -0.067 0.000 0.910 185 K CB 1.146 33.635 32.500 -0.019 0.000 1.088 185 K HN 0.627 nan 8.250 nan 0.000 0.478 186 L N 2.882 123.938 121.223 -0.279 0.000 2.290 186 L HA 0.165 4.505 4.340 0.000 0.000 0.284 186 L C 0.440 177.241 176.870 -0.115 0.000 1.078 186 L CA -0.496 54.134 54.840 -0.350 0.000 0.815 186 L CB 0.997 42.485 42.059 -0.952 0.000 1.162 186 L HN 0.529 nan 8.230 nan 0.000 0.435 187 T N 4.644 119.192 114.554 -0.010 0.000 2.799 187 T HA 0.153 4.503 4.350 0.000 0.000 0.296 187 T C -2.271 172.505 174.700 0.127 0.000 0.947 187 T CA -0.906 61.235 62.100 0.069 0.000 1.141 187 T CB 0.404 69.305 68.868 0.056 0.000 0.891 187 T HN 0.326 nan 8.240 nan 0.000 0.533 188 P HA 0.132 nan 4.420 nan 0.000 0.262 188 P C 1.165 178.515 177.300 0.084 0.000 1.182 188 P CA 0.769 63.975 63.100 0.176 0.000 0.761 188 P CB 0.197 31.966 31.700 0.115 0.000 0.795 189 G N 2.840 111.668 108.800 0.046 0.000 2.284 189 G HA2 -0.354 3.606 3.960 0.000 0.000 0.261 189 G HA3 -0.354 3.606 3.960 0.000 0.000 0.261 189 G C 1.005 175.882 174.900 -0.037 0.000 0.997 189 G CA 0.799 45.887 45.100 -0.020 0.000 0.621 189 G HN 0.550 nan 8.290 nan 0.000 0.534 190 K N -0.339 120.065 120.400 0.005 0.000 2.312 190 K HA 0.179 4.499 4.320 0.000 0.000 0.206 190 K C 0.337 176.983 176.600 0.077 0.000 1.121 190 K CA 0.232 56.547 56.287 0.046 0.000 0.923 190 K CB 0.228 32.775 32.500 0.079 0.000 1.162 190 K HN 0.271 nan 8.250 nan 0.000 0.478 191 D N -0.282 120.157 120.400 0.065 0.000 2.377 191 D HA 0.136 4.776 4.640 0.000 0.000 0.245 191 D C -0.595 175.740 176.300 0.058 0.000 1.196 191 D CA 0.171 54.259 54.000 0.147 0.000 0.962 191 D CB 0.591 41.428 40.800 0.063 0.000 1.127 191 D HN -0.048 nan 8.370 nan 0.000 0.471 192 W N 0.282 121.598 121.300 0.026 0.000 2.950 192 W HA 0.445 5.106 4.660 0.000 0.000 0.340 192 W C -0.480 176.094 176.519 0.090 0.000 1.139 192 W CA -1.011 56.349 57.345 0.024 0.000 1.188 192 W CB 0.696 30.158 29.460 0.003 0.000 1.426 192 W HN 0.192 nan 8.180 nan 0.000 0.531 193 F N 1.446 121.542 119.950 0.244 0.000 2.579 193 F HA 0.876 5.403 4.527 0.000 0.000 0.324 193 F C -1.137 174.800 175.800 0.228 0.000 1.058 193 F CA -1.810 56.289 58.000 0.165 0.000 0.944 193 F CB 1.389 40.431 39.000 0.070 0.000 1.245 193 F HN 0.281 nan 8.300 nan 0.000 0.477 194 I N 2.383 123.152 120.570 0.331 0.000 2.608 194 I HA 0.456 4.627 4.170 0.000 0.000 0.295 194 I C -1.661 174.643 176.117 0.313 0.000 1.049 194 I CA -0.619 60.812 61.300 0.219 0.000 1.063 194 I CB 2.081 40.187 38.000 0.176 0.000 1.248 194 I HN 0.989 nan 8.210 nan 0.000 0.424 195 Q N 4.488 124.449 119.800 0.268 0.000 2.416 195 Q HA 0.492 4.832 4.340 0.000 0.000 0.281 195 Q C -1.859 174.265 176.000 0.207 0.000 1.067 195 Q CA -1.021 54.953 55.803 0.285 0.000 0.809 195 Q CB 1.971 30.935 28.738 0.377 0.000 1.418 195 Q HN 0.696 nan 8.270 nan 0.000 0.411 196 N N -0.054 118.756 118.700 0.184 0.000 2.604 196 N HA 0.540 5.280 4.740 0.000 0.000 0.297 196 N C 0.472 176.067 175.510 0.142 0.000 1.266 196 N CA -0.052 53.078 53.050 0.134 0.000 0.961 196 N CB 0.383 38.926 38.487 0.093 0.000 1.166 196 N HN 1.056 nan 8.380 nan 0.000 0.601 197 G N -2.203 106.658 108.800 0.102 0.000 2.273 197 G HA2 -0.183 3.777 3.960 0.000 0.000 0.280 197 G HA3 -0.183 3.777 3.960 0.000 0.000 0.280 197 G C 0.916 175.893 174.900 0.128 0.000 1.047 197 G CA 0.583 45.744 45.100 0.103 0.000 0.869 197 G HN 1.016 nan 8.290 nan 0.000 0.502 198 G N -0.282 108.586 108.800 0.113 0.000 2.462 198 G HA2 -0.002 3.959 3.960 0.000 0.000 0.220 198 G HA3 -0.002 3.959 3.960 0.000 0.000 0.220 198 G C 1.706 176.656 174.900 0.083 0.000 1.121 198 G CA 1.953 47.119 45.100 0.110 0.000 0.758 198 G HN 1.556 nan 8.290 nan 0.000 0.559 199 T N -0.985 113.609 114.554 0.066 0.000 3.107 199 T HA 0.294 4.644 4.350 0.000 0.000 0.249 199 T C 1.323 176.050 174.700 0.045 0.000 1.096 199 T CA 0.495 62.622 62.100 0.044 0.000 1.012 199 T CB -0.122 68.765 68.868 0.032 0.000 0.977 199 T HN 0.320 nan 8.240 nan 0.000 0.527 200 S N 0.503 116.249 115.700 0.078 0.000 2.600 200 S HA 0.646 5.116 4.470 0.000 0.000 0.265 200 S C 1.835 176.475 174.600 0.068 0.000 1.325 200 S CA -0.327 57.929 58.200 0.094 0.000 1.002 200 S CB 0.900 64.193 63.200 0.155 0.000 0.921 200 S HN 0.405 nan 8.310 nan 0.000 0.554 201 A N 1.312 124.175 122.820 0.072 0.000 1.883 201 A HA -0.032 4.288 4.320 0.000 0.000 0.217 201 A C 2.209 179.815 177.584 0.037 0.000 1.186 201 A CA 1.828 53.862 52.037 -0.006 0.000 0.624 201 A CB -1.437 17.631 19.000 0.113 0.000 0.822 201 A HN 0.820 nan 8.150 nan 0.000 0.444 202 V N -0.108 119.943 119.914 0.228 0.000 2.343 202 V HA -0.169 3.951 4.120 0.000 0.000 0.247 202 V C 2.806 179.011 176.094 0.186 0.000 1.051 202 V CA 1.906 64.365 62.300 0.265 0.000 1.036 202 V CB -1.422 30.523 31.823 0.204 0.000 0.654 202 V HN 0.638 nan 8.190 nan 0.000 0.451 203 G N -0.180 108.731 108.800 0.186 0.000 2.440 203 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 203 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 203 G C 1.666 176.638 174.900 0.120 0.000 1.154 203 G CA 0.899 46.105 45.100 0.175 0.000 0.767 203 G HN 0.483 nan 8.290 nan 0.000 0.552 204 K N -0.675 119.739 120.400 0.023 0.000 2.097 204 K HA 0.002 4.323 4.320 0.000 0.000 0.205 204 K C 2.186 178.771 176.600 -0.025 0.000 1.050 204 K CA 0.904 57.164 56.287 -0.046 0.000 0.938 204 K CB -0.267 32.142 32.500 -0.153 0.000 0.718 204 K HN 0.498 nan 8.250 nan 0.000 0.442 205 Y N 0.609 120.954 120.300 0.076 0.000 2.200 205 Y HA -0.214 4.336 4.550 0.000 0.000 0.290 205 Y C 2.524 178.452 175.900 0.047 0.000 1.137 205 Y CA 0.596 58.729 58.100 0.055 0.000 1.163 205 Y CB -0.111 38.390 38.460 0.068 0.000 0.988 205 Y HN 0.102 nan 8.280 nan 0.000 0.518 206 A N -0.517 122.432 122.820 0.215 0.000 1.933 206 A HA -0.189 4.131 4.320 0.000 0.000 0.218 206 A C 2.339 180.084 177.584 0.269 0.000 1.175 206 A CA 1.952 54.075 52.037 0.145 0.000 0.628 206 A CB -0.909 18.141 19.000 0.085 0.000 0.814 206 A HN 0.373 nan 8.150 nan 0.000 0.444 207 S N -0.235 115.613 115.700 0.247 0.000 2.368 207 S HA -0.215 4.255 4.470 0.000 0.000 0.225 207 S C 2.118 176.774 174.600 0.093 0.000 1.030 207 S CA 1.648 59.966 58.200 0.196 0.000 0.999 207 S CB -0.327 62.929 63.200 0.094 0.000 0.844 207 S HN 0.722 nan 8.310 nan 0.000 0.459 208 Q N 0.359 120.187 119.800 0.047 0.000 2.079 208 Q HA 0.020 4.360 4.340 0.000 0.000 0.200 208 Q C 2.152 178.065 176.000 -0.145 0.000 0.974 208 Q CA 1.147 56.918 55.803 -0.054 0.000 0.840 208 Q CB -0.328 28.385 28.738 -0.041 0.000 0.898 208 Q HN 0.515 nan 8.270 nan 0.000 0.430 209 I N 0.471 120.998 120.570 -0.072 0.000 2.286 209 I HA -0.190 3.980 4.170 0.000 0.000 0.248 209 I C 2.320 178.343 176.117 -0.155 0.000 1.115 209 I CA 1.076 62.298 61.300 -0.131 0.000 1.392 209 I CB -0.581 37.460 38.000 0.067 0.000 1.065 209 I HN 0.280 nan 8.210 nan 0.000 0.418 210 G N 0.868 109.692 108.800 0.039 0.000 2.418 210 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 210 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 210 G C 1.702 176.541 174.900 -0.101 0.000 1.158 210 G CA 0.859 46.045 45.100 0.143 0.000 0.771 210 G HN 0.320 nan 8.290 nan 0.000 0.545 211 K N 0.028 120.362 120.400 -0.110 0.000 2.026 211 K HA 0.042 4.362 4.320 0.000 0.000 0.208 211 K C 2.502 178.961 176.600 -0.234 0.000 1.048 211 K CA 0.919 57.109 56.287 -0.162 0.000 0.929 211 K CB -0.289 32.123 32.500 -0.146 0.000 0.713 211 K HN 0.337 nan 8.250 nan 0.000 0.439 212 L N 0.778 121.808 121.223 -0.322 0.000 2.141 212 L HA -0.126 4.215 4.340 0.000 0.000 0.209 212 L C 1.879 178.579 176.870 -0.283 0.000 1.094 212 L CA 0.813 55.428 54.840 -0.374 0.000 0.763 212 L CB -0.103 41.517 42.059 -0.732 0.000 0.908 212 L HN 0.230 nan 8.230 nan 0.000 0.437 213 L N -0.836 120.137 121.223 -0.416 0.000 2.667 213 L HA 0.155 4.496 4.340 0.000 0.000 0.232 213 L C 0.172 176.678 176.870 -0.606 0.000 1.138 213 L CA -0.173 54.316 54.840 -0.586 0.000 0.921 213 L CB -0.141 41.258 42.059 -1.100 0.000 1.180 213 L HN 0.316 nan 8.230 nan 0.000 0.487 214 N N 0.600 119.083 118.700 -0.362 0.000 2.740 214 N HA -0.187 4.553 4.740 0.000 0.000 0.248 214 N C -0.557 174.962 175.510 0.016 0.000 1.062 214 N CA 0.956 53.909 53.050 -0.163 0.000 0.704 214 N CB -1.514 36.923 38.487 -0.084 0.000 0.968 214 N HN 0.304 nan 8.380 nan 0.000 0.547 215 F N 0.326 120.245 119.950 -0.052 0.000 2.422 215 F HA 0.348 4.875 4.527 0.000 0.000 0.333 215 F C 1.228 176.899 175.800 -0.216 0.000 1.095 215 F CA -1.177 56.797 58.000 -0.044 0.000 1.038 215 F CB 1.077 40.183 39.000 0.175 0.000 1.156 215 F HN -0.177 nan 8.300 nan 0.000 0.483 216 N N 1.425 119.947 118.700 -0.296 0.000 2.515 216 N HA 0.374 5.114 4.740 0.000 0.000 0.279 216 N C -0.777 174.318 175.510 -0.692 0.000 1.164 216 N CA -0.121 52.413 53.050 -0.859 0.000 0.982 216 N CB 1.853 39.087 38.487 -2.088 0.000 1.170 216 N HN 0.672 nan 8.380 nan 0.000 0.474 217 S N -0.223 115.099 115.700 -0.629 0.000 2.550 217 S HA 0.617 5.087 4.470 0.000 0.000 0.270 217 S C -0.898 173.631 174.600 -0.118 0.000 1.145 217 S CA -0.901 56.943 58.200 -0.593 0.000 0.852 217 S CB 0.983 63.364 63.200 -1.365 0.000 1.119 217 S HN 0.380 nan 8.310 nan 0.000 0.465 218 I N 1.944 122.508 120.570 -0.010 0.000 2.389 218 I HA 0.433 4.603 4.170 0.000 0.000 0.288 218 I C -0.302 175.847 176.117 0.053 0.000 0.999 218 I CA -0.397 60.969 61.300 0.109 0.000 1.129 218 I CB 2.113 40.252 38.000 0.231 0.000 1.288 218 I HN 0.632 nan 8.210 nan 0.000 0.444 219 S N 5.032 120.768 115.700 0.061 0.000 2.442 219 S HA 0.511 4.981 4.470 0.000 0.000 0.297 219 S C -0.272 174.392 174.600 0.107 0.000 1.131 219 S CA -0.574 57.679 58.200 0.088 0.000 1.092 219 S CB 1.624 64.866 63.200 0.070 0.000 0.998 219 S HN 0.272 nan 8.310 nan 0.000 0.478 220 V N 5.713 125.696 119.914 0.115 0.000 2.427 220 V HA 0.586 4.706 4.120 0.000 0.000 0.286 220 V C 0.093 176.234 176.094 0.079 0.000 1.034 220 V CA -0.575 61.784 62.300 0.099 0.000 0.893 220 V CB 0.772 32.654 31.823 0.098 0.000 0.982 220 V HN 0.815 nan 8.190 nan 0.000 0.452 221 I N 1.528 122.134 120.570 0.059 0.000 2.969 221 I HA 0.694 4.865 4.170 0.000 0.000 0.307 221 I C -0.187 175.948 176.117 0.031 0.000 1.149 221 I CA -1.282 60.046 61.300 0.047 0.000 1.008 221 I CB 2.109 40.134 38.000 0.042 0.000 1.232 221 I HN 0.365 nan 8.210 nan 0.000 0.435 222 R N 1.786 122.302 120.500 0.027 0.000 2.594 222 R HA 0.149 4.489 4.340 0.000 0.000 0.272 222 R C -0.416 175.890 176.300 0.010 0.000 1.074 222 R CA -0.405 55.705 56.100 0.016 0.000 1.105 222 R CB 0.323 30.633 30.300 0.017 0.000 1.008 222 R HN 0.599 nan 8.270 nan 0.000 0.472 223 D N 1.309 121.710 120.400 0.002 0.000 2.360 223 D HA 0.099 4.740 4.640 0.000 0.000 0.242 223 D C -0.191 176.110 176.300 0.001 0.000 1.184 223 D CA 0.182 54.180 54.000 -0.002 0.000 0.930 223 D CB 0.730 41.524 40.800 -0.010 0.000 1.161 223 D HN 0.457 nan 8.370 nan 0.000 0.447 224 R N 0.804 121.305 120.500 0.001 0.000 2.716 224 R HA 0.313 4.653 4.340 0.000 0.000 0.271 224 R C -2.483 173.817 176.300 -0.000 0.000 1.028 224 R CA -1.261 54.840 56.100 0.002 0.000 0.883 224 R CB -0.039 30.264 30.300 0.005 0.000 1.250 224 R HN 0.085 nan 8.270 nan 0.000 0.465 225 P HA -0.117 nan 4.420 nan 0.000 0.218 225 P C 0.121 177.421 177.300 -0.000 0.000 1.148 225 P CA 1.311 64.410 63.100 -0.001 0.000 0.822 225 P CB 0.053 31.753 31.700 -0.001 0.000 0.784 226 N N -0.470 118.230 118.700 0.001 0.000 2.538 226 N HA 0.038 4.778 4.740 0.000 0.000 0.291 226 N C 0.975 176.486 175.510 0.002 0.000 1.323 226 N CA -0.324 52.727 53.050 0.001 0.000 0.934 226 N CB -0.629 37.859 38.487 0.001 0.000 1.255 226 N HN -0.030 nan 8.380 nan 0.000 0.509 227 L N 0.936 122.160 121.223 0.002 0.000 2.021 227 L HA -0.202 4.138 4.340 0.000 0.000 0.215 227 L C 1.072 177.945 176.870 0.005 0.000 1.074 227 L CA 2.102 56.944 54.840 0.003 0.000 0.760 227 L CB -0.532 41.527 42.059 0.001 0.000 0.889 227 L HN 0.082 nan 8.230 nan 0.000 0.433 228 D N -0.656 119.747 120.400 0.004 0.000 2.144 228 D HA -0.239 4.402 4.640 0.000 0.000 0.199 228 D C 2.071 178.374 176.300 0.003 0.000 0.984 228 D CA 1.513 55.516 54.000 0.005 0.000 0.834 228 D CB -0.112 40.691 40.800 0.005 0.000 0.955 228 D HN 0.666 nan 8.370 nan 0.000 0.465 229 E N 0.587 120.788 120.200 0.002 0.000 2.072 229 E HA -0.137 4.213 4.350 0.000 0.000 0.191 229 E C 1.956 178.556 176.600 0.001 0.000 0.985 229 E CA 0.864 57.265 56.400 0.001 0.000 0.801 229 E CB 0.127 29.827 29.700 0.000 0.000 0.750 229 E HN 0.024 nan 8.360 nan 0.000 0.452 230 V N 0.694 120.609 119.914 0.003 0.000 2.307 230 V HA -0.220 3.900 4.120 0.000 0.000 0.245 230 V C 2.480 178.577 176.094 0.005 0.000 1.045 230 V CA 1.374 63.676 62.300 0.005 0.000 1.024 230 V CB -0.236 31.591 31.823 0.008 0.000 0.651 230 V HN 0.218 nan 8.190 nan 0.000 0.449 231 V N 0.454 120.372 119.914 0.007 0.000 2.287 231 V HA -0.305 3.815 4.120 0.000 0.000 0.248 231 V C 2.738 178.831 176.094 -0.002 0.000 1.053 231 V CA 2.228 64.532 62.300 0.007 0.000 1.027 231 V CB -1.149 30.681 31.823 0.011 0.000 0.646 231 V HN 0.570 nan 8.190 nan 0.000 0.447 232 A N -0.989 121.830 122.820 -0.003 0.000 1.902 232 A HA -0.246 4.075 4.320 0.000 0.000 0.217 232 A C 2.552 180.129 177.584 -0.011 0.000 1.181 232 A CA 2.293 54.325 52.037 -0.008 0.000 0.623 232 A CB -0.782 18.215 19.000 -0.006 0.000 0.818 232 A HN 0.485 nan 8.150 nan 0.000 0.443 233 S N -0.547 115.148 115.700 -0.008 0.000 2.368 233 S HA -0.072 4.398 4.470 0.000 0.000 0.225 233 S C 1.908 176.501 174.600 -0.012 0.000 1.030 233 S CA 1.403 59.597 58.200 -0.009 0.000 0.999 233 S CB -0.449 62.747 63.200 -0.006 0.000 0.844 233 S HN 0.498 nan 8.310 nan 0.000 0.459 234 L N 0.670 121.889 121.223 -0.008 0.000 2.093 234 L HA -0.030 4.310 4.340 0.000 0.000 0.208 234 L C 2.598 179.456 176.870 -0.019 0.000 1.085 234 L CA 1.141 55.977 54.840 -0.007 0.000 0.755 234 L CB -0.428 41.635 42.059 0.005 0.000 0.904 234 L HN 0.262 nan 8.230 nan 0.000 0.435 235 K N 0.083 120.467 120.400 -0.026 0.000 2.097 235 K HA -0.216 4.104 4.320 0.000 0.000 0.205 235 K C 2.012 178.585 176.600 -0.045 0.000 1.050 235 K CA 1.268 57.529 56.287 -0.043 0.000 0.938 235 K CB -0.032 32.442 32.500 -0.044 0.000 0.718 235 K HN 0.296 nan 8.250 nan 0.000 0.442 236 E N 1.199 121.379 120.200 -0.034 0.000 2.106 236 E HA -0.150 4.200 4.350 0.000 0.000 0.192 236 E C 1.892 178.468 176.600 -0.040 0.000 0.984 236 E CA 0.644 57.022 56.400 -0.036 0.000 0.806 236 E CB 0.066 29.751 29.700 -0.026 0.000 0.750 236 E HN 0.218 nan 8.360 nan 0.000 0.458 237 L N -1.005 120.198 121.223 -0.033 0.000 2.141 237 L HA -0.012 4.328 4.340 0.000 0.000 0.209 237 L C 1.794 178.637 176.870 -0.045 0.000 1.094 237 L CA 1.179 55.998 54.840 -0.034 0.000 0.763 237 L CB 0.049 42.096 42.059 -0.021 0.000 0.908 237 L HN 0.509 nan 8.230 nan 0.000 0.437 238 G N -1.764 107.007 108.800 -0.047 0.000 2.902 238 G HA2 -0.054 3.906 3.960 0.000 0.000 0.215 238 G HA3 -0.054 3.906 3.960 0.000 0.000 0.215 238 G C 0.265 175.122 174.900 -0.072 0.000 0.976 238 G CA -0.186 44.877 45.100 -0.063 0.000 0.794 238 G HN 0.333 nan 8.290 nan 0.000 0.557 239 A N 0.931 123.716 122.820 -0.058 0.000 2.520 239 A HA 0.582 4.902 4.320 0.000 0.000 0.245 239 A C 1.534 179.040 177.584 -0.130 0.000 1.072 239 A CA 1.483 53.468 52.037 -0.087 0.000 0.761 239 A CB 0.300 19.274 19.000 -0.044 0.000 1.004 239 A HN 0.505 nan 8.150 nan 0.000 0.499 240 T N 1.726 116.165 114.554 -0.191 0.000 2.812 240 T HA 0.017 4.367 4.350 0.000 0.000 0.264 240 T C 0.650 175.224 174.700 -0.209 0.000 1.042 240 T CA 1.185 63.149 62.100 -0.228 0.000 1.140 240 T CB -0.036 68.606 68.868 -0.377 0.000 0.870 240 T HN 0.726 nan 8.240 nan 0.000 0.445 241 Q N 0.201 119.897 119.800 -0.172 0.000 2.389 241 Q HA 0.628 4.968 4.340 0.000 0.000 0.277 241 Q C -1.506 174.466 176.000 -0.047 0.000 1.082 241 Q CA -0.521 55.142 55.803 -0.233 0.000 0.810 241 Q CB 3.108 31.459 28.738 -0.646 0.000 1.374 241 Q HN 0.070 nan 8.270 nan 0.000 0.422 242 V N 2.988 122.911 119.914 0.015 0.000 2.588 242 V HA 0.635 4.755 4.120 0.000 0.000 0.304 242 V C -0.173 175.996 176.094 0.125 0.000 1.042 242 V CA -0.719 61.621 62.300 0.067 0.000 0.877 242 V CB 1.897 33.741 31.823 0.035 0.000 0.996 242 V HN 0.734 nan 8.190 nan 0.000 0.425 243 I N 1.259 121.911 120.570 0.138 0.000 2.934 243 I HA 0.859 5.029 4.170 0.000 0.000 0.306 243 I C 0.263 176.405 176.117 0.043 0.000 1.110 243 I CA -0.580 60.787 61.300 0.111 0.000 1.019 243 I CB 2.615 40.734 38.000 0.199 0.000 1.227 243 I HN 0.637 nan 8.210 nan 0.000 0.434 244 T N -0.685 113.857 114.554 -0.019 0.000 2.816 244 T HA 0.294 4.644 4.350 0.000 0.000 0.282 244 T C 0.783 175.471 174.700 -0.020 0.000 0.993 244 T CA -0.423 61.665 62.100 -0.020 0.000 0.994 244 T CB 1.318 70.158 68.868 -0.046 0.000 1.025 244 T HN 0.689 nan 8.240 nan 0.000 0.529 245 E N 0.518 120.714 120.200 -0.008 0.000 2.153 245 E HA -0.126 4.225 4.350 0.000 0.000 0.194 245 E C 1.710 178.294 176.600 -0.026 0.000 0.988 245 E CA 0.989 57.387 56.400 -0.003 0.000 0.811 245 E CB -0.225 29.478 29.700 0.005 0.000 0.746 245 E HN 0.638 nan 8.360 nan 0.000 0.466 246 D N 0.837 121.210 120.400 -0.045 0.000 2.117 246 D HA -0.150 4.491 4.640 0.000 0.000 0.197 246 D C 1.964 178.201 176.300 -0.104 0.000 0.987 246 D CA 0.937 54.899 54.000 -0.063 0.000 0.829 246 D CB -0.067 40.692 40.800 -0.069 0.000 0.961 246 D HN 0.298 nan 8.370 nan 0.000 0.460 247 Q N 0.186 119.885 119.800 -0.168 0.000 2.119 247 Q HA -0.136 4.204 4.340 0.000 0.000 0.201 247 Q C 1.915 177.836 176.000 -0.131 0.000 0.972 247 Q CA 0.776 56.382 55.803 -0.328 0.000 0.847 247 Q CB -0.063 28.335 28.738 -0.567 0.000 0.903 247 Q HN 0.127 nan 8.270 nan 0.000 0.433 248 N N 1.097 119.777 118.700 -0.033 0.000 2.166 248 N HA -0.157 4.583 4.740 0.000 0.000 0.186 248 N C 0.923 176.449 175.510 0.026 0.000 1.019 248 N CA 1.505 54.580 53.050 0.041 0.000 0.856 248 N CB -0.130 38.380 38.487 0.040 0.000 0.993 248 N HN 0.268 nan 8.380 nan 0.000 0.426 249 N N -1.047 117.651 118.700 -0.003 0.000 2.457 249 N HA -0.049 4.691 4.740 0.000 0.000 0.180 249 N C -0.166 175.342 175.510 -0.003 0.000 1.050 249 N CA -0.029 53.018 53.050 -0.006 0.000 0.906 249 N CB 0.016 38.495 38.487 -0.014 0.000 0.968 249 N HN 0.026 nan 8.380 nan 0.000 0.445 250 S N 1.050 116.748 115.700 -0.002 0.000 2.465 250 S HA 0.127 4.597 4.470 0.000 0.000 0.280 250 S C 1.216 175.844 174.600 0.047 0.000 1.232 250 S CA -0.684 57.524 58.200 0.012 0.000 1.066 250 S CB 0.387 63.581 63.200 -0.011 0.000 0.929 250 S HN 0.112 nan 8.310 nan 0.000 0.494 251 R N 3.858 124.369 120.500 0.018 0.000 2.115 251 R HA 0.003 4.343 4.340 0.000 0.000 0.226 251 R C 1.431 177.736 176.300 0.009 0.000 1.100 251 R CA 1.110 57.214 56.100 0.006 0.000 0.980 251 R CB -0.764 29.530 30.300 -0.010 0.000 0.875 251 R HN 0.663 nan 8.270 nan 0.000 0.445 252 E N -0.139 120.076 120.200 0.025 0.000 2.409 252 E HA -0.101 4.250 4.350 0.000 0.000 0.198 252 E C 1.084 177.722 176.600 0.063 0.000 1.024 252 E CA 0.473 56.887 56.400 0.024 0.000 0.861 252 E CB -0.287 29.427 29.700 0.023 0.000 0.788 252 E HN 0.171 nan 8.360 nan 0.000 0.521 253 F N 0.067 119.951 119.950 -0.110 0.000 2.743 253 F HA 0.264 4.791 4.527 0.000 0.000 0.297 253 F C 1.964 177.638 175.800 -0.209 0.000 1.131 253 F CA 0.503 58.410 58.000 -0.156 0.000 1.426 253 F CB -0.219 38.699 39.000 -0.138 0.000 1.116 253 F HN 0.027 nan 8.300 nan 0.000 0.583 254 G N 1.558 110.261 108.800 -0.161 0.000 2.513 254 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 254 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 254 G C -0.559 174.114 174.900 -0.377 0.000 1.160 254 G CA 1.005 45.951 45.100 -0.257 0.000 0.767 254 G HN 0.283 nan 8.290 nan 0.000 0.571 255 P HA -0.036 nan 4.420 nan 0.000 0.216 255 P C 2.054 179.067 177.300 -0.479 0.000 1.150 255 P CA 1.654 64.561 63.100 -0.322 0.000 0.837 255 P CB -0.164 31.404 31.700 -0.219 0.000 0.786 256 T N -0.694 113.431 114.554 -0.714 0.000 2.737 256 T HA -0.093 4.258 4.350 0.000 0.000 0.265 256 T C 1.756 175.625 174.700 -1.385 0.000 1.038 256 T CA 1.067 62.553 62.100 -1.023 0.000 1.144 256 T CB -0.846 67.230 68.868 -1.321 0.000 0.866 256 T HN 0.063 nan 8.240 nan 0.000 0.434 257 I N 0.663 120.422 120.570 -1.351 0.000 2.226 257 I HA -0.165 4.005 4.170 0.000 0.000 0.245 257 I C 2.510 178.264 176.117 -0.604 0.000 1.100 257 I CA 1.303 61.979 61.300 -1.040 0.000 1.374 257 I CB -0.237 37.352 38.000 -0.685 0.000 1.057 257 I HN 0.185 nan 8.210 nan 0.000 0.413 258 K N 0.214 120.328 120.400 -0.478 0.000 2.097 258 K HA -0.246 4.074 4.320 0.000 0.000 0.206 258 K C 2.040 178.488 176.600 -0.253 0.000 1.049 258 K CA 1.459 57.561 56.287 -0.309 0.000 0.933 258 K CB -0.129 32.227 32.500 -0.240 0.000 0.717 258 K HN 0.137 nan 8.250 nan 0.000 0.442 259 E N 0.223 120.247 120.200 -0.294 0.000 2.107 259 E HA -0.156 4.194 4.350 0.000 0.000 0.191 259 E C 1.542 178.129 176.600 -0.022 0.000 0.982 259 E CA 1.063 57.366 56.400 -0.161 0.000 0.809 259 E CB -0.069 29.524 29.700 -0.179 0.000 0.756 259 E HN 0.268 nan 8.360 nan 0.000 0.459 260 W N 0.591 121.759 121.300 -0.220 0.000 2.338 260 W HA -0.072 4.588 4.660 0.000 0.000 0.304 260 W C 2.147 178.548 176.519 -0.197 0.000 1.212 260 W CA 0.720 57.953 57.345 -0.187 0.000 1.264 260 W CB -1.035 28.208 29.460 -0.362 0.000 1.142 260 W HN 0.167 nan 8.180 nan 0.000 0.512 261 I N 0.089 120.539 120.570 -0.200 0.000 2.252 261 I HA -0.288 3.883 4.170 0.000 0.000 0.245 261 I C 2.503 178.638 176.117 0.029 0.000 1.102 261 I CA 1.515 62.658 61.300 -0.262 0.000 1.385 261 I CB -0.644 37.095 38.000 -0.434 0.000 1.064 261 I HN -0.121 nan 8.210 nan 0.000 0.414 262 K N 0.653 121.050 120.400 -0.006 0.000 2.032 262 K HA -0.240 4.080 4.320 0.000 0.000 0.209 262 K C 2.226 178.876 176.600 0.083 0.000 1.048 262 K CA 1.426 57.730 56.287 0.028 0.000 0.927 262 K CB -0.006 32.489 32.500 -0.009 0.000 0.712 262 K HN 0.194 nan 8.250 nan 0.000 0.441 263 Q N 0.250 120.118 119.800 0.113 0.000 2.226 263 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 263 Q C 2.058 178.155 176.000 0.161 0.000 0.975 263 Q CA 1.730 57.612 55.803 0.132 0.000 0.866 263 Q CB 0.001 28.831 28.738 0.152 0.000 0.915 263 Q HN 0.501 nan 8.270 nan 0.000 0.440 264 S N -1.698 114.149 115.700 0.246 0.000 2.528 264 S HA 0.161 4.632 4.470 0.000 0.000 0.219 264 S C 1.451 176.161 174.600 0.183 0.000 0.985 264 S CA 0.681 59.031 58.200 0.250 0.000 0.914 264 S CB 0.281 63.757 63.200 0.460 0.000 0.776 264 S HN 0.429 nan 8.310 nan 0.000 0.526 265 G N 0.252 109.149 108.800 0.160 0.000 2.155 265 G HA2 -0.094 3.867 3.960 0.000 0.000 0.257 265 G HA3 -0.094 3.867 3.960 0.000 0.000 0.257 265 G C 0.419 175.396 174.900 0.128 0.000 0.983 265 G CA 0.186 45.355 45.100 0.115 0.000 0.676 265 G HN 1.119 nan 8.290 nan 0.000 0.528 266 G N -1.261 107.657 108.800 0.196 0.000 3.119 266 G HA2 0.749 4.709 3.960 0.000 0.000 0.206 266 G HA3 0.749 4.709 3.960 0.000 0.000 0.206 266 G C -0.607 174.409 174.900 0.193 0.000 1.313 266 G CA -0.247 44.973 45.100 0.201 0.000 1.010 266 G HN 0.413 nan 8.290 nan 0.000 0.578 267 E N -1.286 119.039 120.200 0.207 0.000 2.393 267 E HA 0.529 4.879 4.350 0.000 0.000 0.273 267 E C -1.005 175.709 176.600 0.190 0.000 0.918 267 E CA -1.069 55.413 56.400 0.136 0.000 0.773 267 E CB 2.480 32.232 29.700 0.085 0.000 1.275 267 E HN 0.568 nan 8.360 nan 0.000 0.451 268 A N 1.856 124.735 122.820 0.098 0.000 2.343 268 A HA 0.206 4.526 4.320 0.000 0.000 0.305 268 A C 0.328 177.989 177.584 0.128 0.000 1.308 268 A CA -0.138 51.983 52.037 0.141 0.000 0.949 268 A CB -0.045 18.974 19.000 0.033 0.000 1.148 268 A HN 0.549 nan 8.150 nan 0.000 0.545 269 K N 1.193 121.679 120.400 0.143 0.000 2.354 269 K HA 0.257 4.577 4.320 0.000 0.000 0.194 269 K C -0.476 176.182 176.600 0.098 0.000 1.038 269 K CA 0.210 56.557 56.287 0.099 0.000 1.052 269 K CB 0.395 32.931 32.500 0.060 0.000 0.861 269 K HN 0.540 nan 8.250 nan 0.000 0.535 270 L N 0.139 121.446 121.223 0.140 0.000 2.464 270 L HA 0.553 4.894 4.340 0.000 0.000 0.266 270 L C -1.986 175.004 176.870 0.200 0.000 0.965 270 L CA -0.671 54.246 54.840 0.128 0.000 0.833 270 L CB 2.020 44.123 42.059 0.073 0.000 1.296 270 L HN -0.046 nan 8.230 nan 0.000 0.405 271 A N 5.613 128.538 122.820 0.175 0.000 2.343 271 A HA 0.813 5.133 4.320 0.000 0.000 0.316 271 A C -1.465 176.227 177.584 0.179 0.000 1.104 271 A CA -0.519 51.645 52.037 0.211 0.000 0.768 271 A CB 0.974 20.107 19.000 0.222 0.000 1.213 271 A HN 0.680 nan 8.150 nan 0.000 0.456 272 L N 2.559 123.914 121.223 0.221 0.000 2.280 272 L HA 0.432 4.772 4.340 0.000 0.000 0.287 272 L C -0.178 176.861 176.870 0.282 0.000 1.023 272 L CA -0.668 54.314 54.840 0.235 0.000 0.819 272 L CB 1.391 43.578 42.059 0.213 0.000 1.212 272 L HN 0.805 nan 8.230 nan 0.000 0.420 273 N N 2.380 121.230 118.700 0.249 0.000 2.372 273 N HA 0.423 5.163 4.740 0.000 0.000 0.285 273 N C 0.004 175.471 175.510 -0.071 0.000 1.008 273 N CA -0.729 52.394 53.050 0.122 0.000 0.880 273 N CB 1.558 40.106 38.487 0.102 0.000 1.239 273 N HN 0.688 nan 8.380 nan 0.000 0.484 274 C N 1.385 120.580 119.300 -0.175 0.000 3.486 274 C HA 0.502 4.962 4.460 0.000 0.000 0.264 274 C C 0.716 175.606 174.990 -0.167 0.000 1.756 274 C CA -0.404 58.369 59.018 -0.408 0.000 1.764 274 C CB -1.239 26.061 27.740 -0.733 0.000 3.238 274 C HN 0.466 nan 8.230 nan 0.000 0.524 275 V N 1.170 121.043 119.914 -0.068 0.000 3.090 275 V HA 0.642 4.762 4.120 0.000 0.000 0.237 275 V C 1.758 177.848 176.094 -0.007 0.000 1.209 275 V CA 1.518 63.805 62.300 -0.023 0.000 1.209 275 V CB -0.452 31.375 31.823 0.007 0.000 0.971 275 V HN 1.138 nan 8.190 nan 0.000 0.477 276 G N -0.196 108.606 108.800 0.003 0.000 2.681 276 G HA2 0.310 4.270 3.960 0.000 0.000 0.220 276 G HA3 0.310 4.270 3.960 0.000 0.000 0.220 276 G C 0.601 175.512 174.900 0.019 0.000 1.353 276 G CA -0.391 44.717 45.100 0.013 0.000 0.872 276 G HN 1.752 nan 8.290 nan 0.000 0.557 277 G N -0.785 108.028 108.800 0.021 0.000 2.574 277 G HA2 -0.232 3.728 3.960 0.000 0.000 0.282 277 G HA3 -0.232 3.728 3.960 0.000 0.000 0.282 277 G C 1.105 176.013 174.900 0.014 0.000 1.257 277 G CA 1.336 46.448 45.100 0.020 0.000 0.956 277 G HN 1.569 nan 8.290 nan 0.000 0.560 278 K N 0.036 120.443 120.400 0.011 0.000 2.147 278 K HA -0.014 4.306 4.320 0.000 0.000 0.205 278 K C 2.946 179.549 176.600 0.006 0.000 1.049 278 K CA 1.512 57.802 56.287 0.005 0.000 0.936 278 K CB -0.294 32.208 32.500 0.004 0.000 0.722 278 K HN 0.371 nan 8.250 nan 0.000 0.446 279 S N 1.097 116.806 115.700 0.014 0.000 2.356 279 S HA -0.162 4.309 4.470 0.000 0.000 0.223 279 S C 2.128 176.743 174.600 0.024 0.000 1.032 279 S CA 1.911 60.124 58.200 0.022 0.000 1.005 279 S CB -0.256 62.961 63.200 0.028 0.000 0.867 279 S HN 0.453 nan 8.310 nan 0.000 0.449 280 S N 0.269 115.983 115.700 0.024 0.000 2.382 280 S HA -0.106 4.364 4.470 0.000 0.000 0.228 280 S C 1.927 176.522 174.600 -0.009 0.000 1.027 280 S CA 1.748 59.966 58.200 0.029 0.000 0.991 280 S CB -1.455 61.770 63.200 0.041 0.000 0.823 280 S HN 0.581 nan 8.310 nan 0.000 0.469 281 T N 1.958 116.496 114.554 -0.026 0.000 2.708 281 T HA 0.036 4.386 4.350 0.000 0.000 0.266 281 T C 2.048 176.703 174.700 -0.075 0.000 1.037 281 T CA 1.480 63.537 62.100 -0.070 0.000 1.146 281 T CB -1.195 67.644 68.868 -0.048 0.000 0.865 281 T HN 0.643 nan 8.240 nan 0.000 0.435 282 G N 2.065 110.846 108.800 -0.032 0.000 2.418 282 G HA2 -0.152 3.809 3.960 0.000 0.000 0.217 282 G HA3 -0.152 3.809 3.960 0.000 0.000 0.217 282 G C 1.600 176.495 174.900 -0.009 0.000 1.158 282 G CA 0.994 46.084 45.100 -0.017 0.000 0.771 282 G HN 0.683 nan 8.290 nan 0.000 0.545 283 I N -1.460 119.117 120.570 0.013 0.000 2.617 283 I HA 0.251 4.421 4.170 0.000 0.000 0.256 283 I C 2.721 178.843 176.117 0.009 0.000 1.167 283 I CA 1.122 62.447 61.300 0.041 0.000 1.469 283 I CB -0.269 37.786 38.000 0.092 0.000 1.098 283 I HN 0.117 nan 8.210 nan 0.000 0.436 284 A N 2.015 124.795 122.820 -0.067 0.000 1.898 284 A HA -0.111 4.210 4.320 0.000 0.000 0.216 284 A C 2.465 179.893 177.584 -0.260 0.000 1.181 284 A CA 1.294 53.194 52.037 -0.228 0.000 0.620 284 A CB -0.646 18.020 19.000 -0.558 0.000 0.819 284 A HN 0.442 nan 8.150 nan 0.000 0.442 285 R N -0.315 120.065 120.500 -0.200 0.000 2.193 285 R HA -0.075 4.265 4.340 0.000 0.000 0.229 285 R C 1.507 177.747 176.300 -0.101 0.000 1.110 285 R CA 1.403 57.409 56.100 -0.157 0.000 0.988 285 R CB -0.171 30.061 30.300 -0.114 0.000 0.871 285 R HN 0.485 nan 8.270 nan 0.000 0.458 286 K N 0.168 120.528 120.400 -0.067 0.000 2.426 286 K HA 0.112 4.433 4.320 0.000 0.000 0.193 286 K C 0.324 176.901 176.600 -0.039 0.000 1.028 286 K CA 0.144 56.396 56.287 -0.058 0.000 1.047 286 K CB 0.253 32.733 32.500 -0.032 0.000 0.821 286 K HN 0.072 nan 8.250 nan 0.000 0.513 287 L N 1.428 122.650 121.223 -0.001 0.000 2.436 287 L HA 0.092 4.432 4.340 0.000 0.000 0.265 287 L C 0.325 177.212 176.870 0.027 0.000 1.168 287 L CA -0.528 54.341 54.840 0.049 0.000 0.815 287 L CB 0.460 42.606 42.059 0.145 0.000 1.109 287 L HN 0.066 nan 8.230 nan 0.000 0.462 288 N N 0.491 119.214 118.700 0.038 0.000 2.327 288 N HA 0.112 4.852 4.740 0.000 0.000 0.257 288 N C -0.213 175.334 175.510 0.062 0.000 1.281 288 N CA -0.481 52.586 53.050 0.029 0.000 0.942 288 N CB 0.267 38.771 38.487 0.028 0.000 1.199 288 N HN 0.485 nan 8.380 nan 0.000 0.532 289 N N 1.833 120.566 118.700 0.056 0.000 2.374 289 N HA -0.030 4.710 4.740 0.000 0.000 0.241 289 N C -0.277 175.281 175.510 0.080 0.000 1.262 289 N CA 0.570 53.665 53.050 0.076 0.000 0.880 289 N CB -0.076 38.448 38.487 0.063 0.000 1.105 289 N HN 0.479 nan 8.380 nan 0.000 0.438 290 N N -1.891 116.864 118.700 0.091 0.000 2.818 290 N HA -0.127 4.613 4.740 0.000 0.000 0.250 290 N C 0.255 175.800 175.510 0.058 0.000 1.108 290 N CA 1.052 54.142 53.050 0.066 0.000 0.745 290 N CB -1.678 36.839 38.487 0.049 0.000 1.104 290 N HN 0.685 nan 8.380 nan 0.000 0.557 291 G N 0.098 108.961 108.800 0.106 0.000 2.539 291 G HA2 0.513 4.473 3.960 0.000 0.000 0.258 291 G HA3 0.513 4.473 3.960 0.000 0.000 0.258 291 G C -0.143 174.720 174.900 -0.061 0.000 1.202 291 G CA -0.373 44.789 45.100 0.103 0.000 0.851 291 G HN 0.200 nan 8.290 nan 0.000 0.556 292 L N 1.419 122.603 121.223 -0.065 0.000 2.362 292 L HA 0.723 5.063 4.340 0.000 0.000 0.275 292 L C -0.268 176.539 176.870 -0.106 0.000 0.998 292 L CA -0.880 53.846 54.840 -0.188 0.000 0.820 292 L CB 1.981 43.989 42.059 -0.085 0.000 1.270 292 L HN 0.599 nan 8.230 nan 0.000 0.415 293 M N 5.772 125.255 119.600 -0.196 0.000 2.294 293 M HA 0.557 5.037 4.480 0.000 0.000 0.335 293 M C -1.926 174.366 176.300 -0.014 0.000 1.079 293 M CA -0.512 54.804 55.300 0.028 0.000 0.982 293 M CB 1.273 34.017 32.600 0.241 0.000 1.651 293 M HN 0.614 nan 8.290 nan 0.000 0.437 294 L N 4.343 125.577 121.223 0.018 0.000 2.305 294 L HA 0.460 4.800 4.340 0.000 0.000 0.284 294 L C -0.460 176.498 176.870 0.147 0.000 1.013 294 L CA -0.572 54.277 54.840 0.014 0.000 0.819 294 L CB 2.029 44.015 42.059 -0.121 0.000 1.227 294 L HN 0.698 nan 8.230 nan 0.000 0.417 295 T N 2.289 116.937 114.554 0.156 0.000 2.744 295 T HA 0.249 4.600 4.350 0.000 0.000 0.291 295 T C 0.194 175.039 174.700 0.242 0.000 0.957 295 T CA -0.013 62.181 62.100 0.155 0.000 1.002 295 T CB 0.427 69.346 68.868 0.085 0.000 0.919 295 T HN 0.556 nan 8.240 nan 0.000 0.468 296 Y N 1.383 121.764 120.300 0.134 0.000 2.527 296 Y HA 0.696 5.246 4.550 0.000 0.000 0.247 296 Y C 0.410 176.400 175.900 0.150 0.000 1.138 296 Y CA -0.684 57.541 58.100 0.209 0.000 1.228 296 Y CB 0.465 39.098 38.460 0.289 0.000 1.252 296 Y HN 0.691 nan 8.280 nan 0.000 0.531 297 G N -0.577 108.022 108.800 -0.335 0.000 2.608 297 G HA2 0.544 4.504 3.960 0.000 0.000 0.291 297 G HA3 0.544 4.504 3.960 0.000 0.000 0.291 297 G C -1.363 173.424 174.900 -0.189 0.000 1.425 297 G CA -0.532 44.406 45.100 -0.270 0.000 0.787 297 G HN 0.604 nan 8.290 nan 0.000 0.484 298 G N -0.816 107.916 108.800 -0.112 0.000 2.742 298 G HA2 0.526 4.487 3.960 0.000 0.000 0.296 298 G HA3 0.526 4.487 3.960 0.000 0.000 0.296 298 G C -0.932 173.952 174.900 -0.027 0.000 1.436 298 G CA -0.723 44.335 45.100 -0.070 0.000 0.928 298 G HN 0.571 nan 8.290 nan 0.000 0.520 299 M N 2.317 121.915 119.600 -0.003 0.000 2.108 299 M HA 0.278 4.758 4.480 0.000 0.000 0.347 299 M C 1.115 177.465 176.300 0.082 0.000 1.326 299 M CA -0.165 55.155 55.300 0.034 0.000 1.126 299 M CB 0.996 33.614 32.600 0.030 0.000 1.606 299 M HN 0.708 nan 8.290 nan 0.000 0.462 300 S N 5.114 120.890 115.700 0.126 0.000 4.588 300 S HA -0.213 4.257 4.470 0.000 0.000 0.498 300 S C -0.027 174.833 174.600 0.434 0.000 0.720 300 S CA 0.541 58.914 58.200 0.288 0.000 1.257 300 S CB -0.792 62.543 63.200 0.225 0.000 1.968 300 S HN 0.637 nan 8.310 nan 0.000 0.362 301 F N 0.840 120.784 119.950 -0.008 0.000 3.040 301 F HA -0.154 4.374 4.527 0.000 0.000 0.298 301 F C 0.692 176.489 175.800 -0.005 0.000 0.948 301 F CA 1.362 59.357 58.000 -0.008 0.000 1.022 301 F CB -1.817 37.179 39.000 -0.005 0.000 1.023 301 F HN 0.740 nan 8.300 nan 0.000 0.742 302 Q N 1.159 121.013 119.800 0.089 0.000 2.616 302 Q HA 0.288 4.629 4.340 0.000 0.000 0.250 302 Q C -2.083 173.926 176.000 0.015 0.000 0.991 302 Q CA -1.792 54.044 55.803 0.056 0.000 0.707 302 Q CB 2.273 31.041 28.738 0.050 0.000 1.247 302 Q HN 0.013 nan 8.270 nan 0.000 0.491 303 P HA 0.008 nan 4.420 nan 0.000 0.270 303 P C -0.240 177.070 177.300 0.017 0.000 1.223 303 P CA -0.225 62.874 63.100 -0.002 0.000 0.785 303 P CB 0.996 32.697 31.700 0.001 0.000 0.923 304 V N 2.194 122.123 119.914 0.026 0.000 2.470 304 V HA 0.120 4.240 4.120 0.000 0.000 0.276 304 V C 0.756 176.890 176.094 0.066 0.000 1.040 304 V CA 0.619 62.951 62.300 0.053 0.000 1.008 304 V CB 0.073 31.943 31.823 0.079 0.000 0.990 304 V HN 0.584 nan 8.190 nan 0.000 0.477 305 T N 7.016 121.602 114.554 0.052 0.000 2.809 305 T HA 0.573 4.923 4.350 0.000 0.000 0.296 305 T C -0.437 174.276 174.700 0.022 0.000 1.015 305 T CA -0.260 61.867 62.100 0.045 0.000 0.954 305 T CB 0.510 69.393 68.868 0.025 0.000 0.950 305 T HN 0.304 nan 8.240 nan 0.000 0.450 306 I N 4.580 125.181 120.570 0.052 0.000 2.436 306 I HA 0.391 4.561 4.170 0.000 0.000 0.289 306 I C -2.369 173.730 176.117 -0.029 0.000 1.010 306 I CA -3.080 58.184 61.300 -0.060 0.000 1.098 306 I CB 1.503 39.442 38.000 -0.102 0.000 1.266 306 I HN 0.305 nan 8.210 nan 0.000 0.434 307 P HA 0.163 nan 4.420 nan 0.000 0.268 307 P C 1.000 178.298 177.300 -0.004 0.000 1.204 307 P CA 0.072 63.142 63.100 -0.052 0.000 0.768 307 P CB 0.656 32.304 31.700 -0.086 0.000 0.842 308 T N 0.776 115.376 114.554 0.078 0.000 2.737 308 T HA -0.190 4.160 4.350 0.000 0.000 0.269 308 T C 1.818 176.546 174.700 0.047 0.000 1.040 308 T CA 2.139 64.317 62.100 0.131 0.000 1.142 308 T CB -0.636 68.267 68.868 0.058 0.000 0.861 308 T HN 0.636 nan 8.240 nan 0.000 0.456 309 S N 1.814 117.518 115.700 0.008 0.000 2.400 309 S HA -0.035 4.435 4.470 0.000 0.000 0.232 309 S C 2.056 176.658 174.600 0.003 0.000 1.025 309 S CA 0.841 59.055 58.200 0.022 0.000 0.993 309 S CB -0.809 62.503 63.200 0.186 0.000 0.808 309 S HN 0.486 nan 8.310 nan 0.000 0.478 310 L N -0.788 120.380 121.223 -0.091 0.000 2.093 310 L HA -0.042 4.298 4.340 0.000 0.000 0.208 310 L C 2.596 179.439 176.870 -0.046 0.000 1.085 310 L CA 1.544 56.286 54.840 -0.164 0.000 0.755 310 L CB -0.805 40.939 42.059 -0.525 0.000 0.904 310 L HN 0.289 nan 8.230 nan 0.000 0.435 311 Y N 0.176 120.504 120.300 0.046 0.000 2.163 311 Y HA -0.206 4.344 4.550 0.000 0.000 0.288 311 Y C 2.526 178.406 175.900 -0.033 0.000 1.136 311 Y CA 1.171 59.322 58.100 0.085 0.000 1.147 311 Y CB -0.137 38.354 38.460 0.052 0.000 0.987 311 Y HN 0.037 nan 8.280 nan 0.000 0.509 312 I N -1.535 119.017 120.570 -0.030 0.000 2.233 312 I HA -0.249 3.921 4.170 0.000 0.000 0.243 312 I C 1.456 177.406 176.117 -0.279 0.000 1.093 312 I CA 1.493 62.610 61.300 -0.305 0.000 1.380 312 I CB -0.333 37.223 38.000 -0.739 0.000 1.067 312 I HN 0.127 nan 8.210 nan 0.000 0.413 313 F N 0.232 120.226 119.950 0.073 0.000 2.714 313 F HA 0.126 4.653 4.527 0.000 0.000 0.294 313 F C 1.646 177.473 175.800 0.045 0.000 1.120 313 F CA 0.063 58.091 58.000 0.046 0.000 1.398 313 F CB 0.239 39.253 39.000 0.024 0.000 1.120 313 F HN -0.170 nan 8.300 nan 0.000 0.589 314 K N 0.205 120.722 120.400 0.195 0.000 2.478 314 K HA 0.100 4.420 4.320 0.000 0.000 0.205 314 K C -0.118 176.574 176.600 0.153 0.000 1.033 314 K CA -0.173 56.204 56.287 0.150 0.000 1.091 314 K CB -0.296 32.269 32.500 0.108 0.000 0.844 314 K HN -0.003 nan 8.250 nan 0.000 0.507 315 N N 1.473 120.262 118.700 0.149 0.000 2.707 315 N HA -0.253 4.487 4.740 0.000 0.000 0.253 315 N C -0.869 174.734 175.510 0.155 0.000 0.998 315 N CA 0.159 53.289 53.050 0.133 0.000 0.751 315 N CB -1.632 36.912 38.487 0.094 0.000 0.920 315 N HN 0.277 nan 8.380 nan 0.000 0.539 316 F N 0.425 120.389 119.950 0.025 0.000 2.399 316 F HA 0.496 5.023 4.527 0.000 0.000 0.342 316 F C 0.487 176.332 175.800 0.075 0.000 1.106 316 F CA 0.065 58.050 58.000 -0.025 0.000 1.196 316 F CB 0.942 39.823 39.000 -0.199 0.000 1.163 316 F HN 0.064 nan 8.300 nan 0.000 0.547 317 T N 4.028 118.101 114.554 -0.802 0.000 2.861 317 T HA 0.445 4.796 4.350 0.000 0.000 0.287 317 T C -1.024 173.186 174.700 -0.817 0.000 1.003 317 T CA -0.794 61.013 62.100 -0.488 0.000 0.977 317 T CB 1.238 69.976 68.868 -0.217 0.000 0.996 317 T HN 0.629 nan 8.240 nan 0.000 0.448 318 S N 1.394 116.925 115.700 -0.282 0.000 2.498 318 S HA 0.894 5.364 4.470 0.000 0.000 0.317 318 S C -0.383 174.214 174.600 -0.006 0.000 1.090 318 S CA -0.809 57.331 58.200 -0.099 0.000 1.089 318 S CB 1.520 64.872 63.200 0.254 0.000 0.997 318 S HN 0.985 nan 8.310 nan 0.000 0.470 319 A N 2.733 125.544 122.820 -0.015 0.000 2.524 319 A HA 1.018 5.338 4.320 0.000 0.000 0.286 319 A C 0.141 177.753 177.584 0.046 0.000 1.203 319 A CA -0.629 51.417 52.037 0.016 0.000 0.736 319 A CB 0.981 19.983 19.000 0.003 0.000 1.322 319 A HN 1.311 nan 8.150 nan 0.000 0.424 320 G N -1.462 107.380 108.800 0.071 0.000 2.509 320 G HA2 0.625 4.585 3.960 0.000 0.000 0.328 320 G HA3 0.625 4.585 3.960 0.000 0.000 0.328 320 G C -1.544 173.470 174.900 0.189 0.000 1.194 320 G CA -0.444 44.726 45.100 0.118 0.000 0.967 320 G HN 1.007 nan 8.290 nan 0.000 0.488 321 F N 0.255 120.272 119.950 0.112 0.000 2.573 321 F HA 0.626 5.153 4.527 0.000 0.000 0.316 321 F C -2.097 173.896 175.800 0.322 0.000 1.148 321 F CA -1.312 56.788 58.000 0.165 0.000 0.940 321 F CB 2.031 41.084 39.000 0.087 0.000 1.214 321 F HN 0.461 nan 8.300 nan 0.000 0.448 322 W N 7.988 128.898 121.300 -0.650 0.000 2.664 322 W HA 0.353 5.014 4.660 0.000 0.000 0.314 322 W C -0.217 175.940 176.519 -0.604 0.000 1.010 322 W CA -1.303 55.816 57.345 -0.377 0.000 1.306 322 W CB 1.087 30.457 29.460 -0.151 0.000 1.254 322 W HN 0.476 nan 8.180 nan 0.000 0.404 323 V N 4.774 124.481 119.914 -0.345 0.000 2.324 323 V HA -0.309 3.811 4.120 0.000 0.000 0.250 323 V C 1.831 177.732 176.094 -0.323 0.000 1.060 323 V CA 3.415 65.552 62.300 -0.273 0.000 1.042 323 V CB -0.339 31.591 31.823 0.179 0.000 0.650 323 V HN 0.665 nan 8.190 nan 0.000 0.450 324 T N -0.295 113.956 114.554 -0.505 0.000 2.652 324 T HA -0.226 4.124 4.350 0.000 0.000 0.267 324 T C 1.806 176.091 174.700 -0.692 0.000 1.039 324 T CA 1.921 63.644 62.100 -0.628 0.000 1.153 324 T CB -0.301 68.039 68.868 -0.880 0.000 0.863 324 T HN 0.606 nan 8.240 nan 0.000 0.428 325 E N 0.877 120.494 120.200 -0.971 0.000 2.072 325 E HA -0.051 4.299 4.350 0.000 0.000 0.191 325 E C 1.988 178.407 176.600 -0.302 0.000 0.985 325 E CA 0.573 56.628 56.400 -0.576 0.000 0.801 325 E CB -0.567 28.895 29.700 -0.396 0.000 0.750 325 E HN 0.333 nan 8.360 nan 0.000 0.452 326 L N -0.002 121.047 121.223 -0.290 0.000 2.046 326 L HA -0.068 4.272 4.340 0.000 0.000 0.208 326 L C 1.893 178.679 176.870 -0.139 0.000 1.077 326 L CA 1.728 56.465 54.840 -0.170 0.000 0.747 326 L CB -0.232 41.712 42.059 -0.190 0.000 0.896 326 L HN 0.257 nan 8.230 nan 0.000 0.432 327 L N -1.424 119.701 121.223 -0.163 0.000 2.567 327 L HA 0.003 4.343 4.340 0.000 0.000 0.225 327 L C 2.308 179.115 176.870 -0.104 0.000 1.119 327 L CA 0.080 54.849 54.840 -0.119 0.000 0.871 327 L CB -0.469 41.530 42.059 -0.101 0.000 1.036 327 L HN 0.213 nan 8.230 nan 0.000 0.459 328 K N 0.898 121.218 120.400 -0.133 0.000 2.107 328 K HA -0.186 4.134 4.320 0.000 0.000 0.211 328 K C 0.541 177.108 176.600 -0.054 0.000 1.049 328 K CA 1.454 57.682 56.287 -0.099 0.000 0.927 328 K CB 0.049 32.466 32.500 -0.138 0.000 0.714 328 K HN 0.334 nan 8.250 nan 0.000 0.452 329 N N 0.320 118.987 118.700 -0.055 0.000 2.497 329 N HA 0.024 4.764 4.740 0.000 0.000 0.284 329 N C -0.922 174.568 175.510 -0.033 0.000 1.459 329 N CA 0.031 53.060 53.050 -0.036 0.000 0.899 329 N CB 0.860 39.328 38.487 -0.033 0.000 1.316 329 N HN 0.047 nan 8.380 nan 0.000 0.500 330 N N 1.219 119.894 118.700 -0.042 0.000 2.711 330 N HA 0.045 4.786 4.740 0.000 0.000 0.263 330 N C 1.064 176.544 175.510 -0.049 0.000 1.667 330 N CA -0.080 52.945 53.050 -0.043 0.000 0.785 330 N CB 0.733 39.188 38.487 -0.053 0.000 1.231 330 N HN 0.200 nan 8.380 nan 0.000 0.503 331 K N -0.373 120.003 120.400 -0.040 0.000 2.097 331 K HA -0.116 4.204 4.320 0.000 0.000 0.206 331 K C 1.285 177.856 176.600 -0.049 0.000 1.049 331 K CA 1.063 57.323 56.287 -0.045 0.000 0.933 331 K CB 0.192 32.672 32.500 -0.034 0.000 0.717 331 K HN 0.268 nan 8.250 nan 0.000 0.442 332 E N 0.795 120.970 120.200 -0.041 0.000 2.058 332 E HA -0.203 4.147 4.350 0.000 0.000 0.194 332 E C 2.049 178.619 176.600 -0.051 0.000 0.997 332 E CA 1.071 57.447 56.400 -0.041 0.000 0.801 332 E CB -0.051 29.632 29.700 -0.029 0.000 0.746 332 E HN 0.326 nan 8.360 nan 0.000 0.450 333 L N 1.511 122.701 121.223 -0.054 0.000 2.083 333 L HA -0.157 4.183 4.340 0.000 0.000 0.209 333 L C 2.229 179.051 176.870 -0.080 0.000 1.083 333 L CA 1.935 56.733 54.840 -0.070 0.000 0.752 333 L CB -0.440 41.554 42.059 -0.108 0.000 0.899 333 L HN -0.010 nan 8.230 nan 0.000 0.433 334 K N -1.378 118.976 120.400 -0.077 0.000 2.026 334 K HA -0.159 4.161 4.320 0.000 0.000 0.208 334 K C 1.886 178.434 176.600 -0.086 0.000 1.048 334 K CA 1.891 58.132 56.287 -0.076 0.000 0.929 334 K CB -0.228 32.229 32.500 -0.072 0.000 0.713 334 K HN 0.384 nan 8.250 nan 0.000 0.439 335 T N 0.131 114.636 114.554 -0.080 0.000 2.684 335 T HA -0.161 4.189 4.350 0.000 0.000 0.267 335 T C 1.952 176.585 174.700 -0.110 0.000 1.036 335 T CA 1.697 63.747 62.100 -0.083 0.000 1.148 335 T CB -0.380 68.449 68.868 -0.066 0.000 0.863 335 T HN 0.304 nan 8.240 nan 0.000 0.436 336 S N 0.310 115.944 115.700 -0.111 0.000 2.368 336 S HA -0.156 4.314 4.470 0.000 0.000 0.225 336 S C 2.206 176.666 174.600 -0.234 0.000 1.030 336 S CA 1.964 60.079 58.200 -0.142 0.000 0.999 336 S CB -0.739 62.403 63.200 -0.098 0.000 0.844 336 S HN 0.582 nan 8.310 nan 0.000 0.459 337 T N 2.584 117.003 114.554 -0.226 0.000 2.737 337 T HA -0.037 4.313 4.350 0.000 0.000 0.265 337 T C 1.715 176.194 174.700 -0.368 0.000 1.038 337 T CA 1.345 63.224 62.100 -0.367 0.000 1.144 337 T CB -0.558 68.197 68.868 -0.189 0.000 0.866 337 T HN 0.290 nan 8.240 nan 0.000 0.434 338 L N 2.095 123.189 121.223 -0.216 0.000 2.042 338 L HA -0.070 4.271 4.340 0.000 0.000 0.210 338 L C 1.958 178.718 176.870 -0.184 0.000 1.076 338 L CA 1.676 56.420 54.840 -0.161 0.000 0.749 338 L CB -0.904 41.101 42.059 -0.090 0.000 0.893 338 L HN 0.101 nan 8.230 nan 0.000 0.432 339 N N -0.558 118.024 118.700 -0.197 0.000 2.149 339 N HA -0.234 4.506 4.740 0.000 0.000 0.188 339 N C 1.838 177.168 175.510 -0.301 0.000 1.019 339 N CA 1.343 54.277 53.050 -0.194 0.000 0.857 339 N CB -0.265 38.120 38.487 -0.170 0.000 0.997 339 N HN 0.478 nan 8.380 nan 0.000 0.426 340 Q N 0.538 120.056 119.800 -0.470 0.000 2.119 340 Q HA 0.045 4.385 4.340 0.000 0.000 0.201 340 Q C 1.748 177.299 176.000 -0.748 0.000 0.972 340 Q CA 0.972 56.315 55.803 -0.767 0.000 0.847 340 Q CB -0.119 27.969 28.738 -1.083 0.000 0.903 340 Q HN 0.220 nan 8.270 nan 0.000 0.433 341 I N 0.242 120.519 120.570 -0.489 0.000 2.252 341 I HA -0.213 3.957 4.170 0.000 0.000 0.245 341 I C 2.207 178.263 176.117 -0.102 0.000 1.102 341 I CA 1.098 62.240 61.300 -0.263 0.000 1.385 341 I CB -1.038 36.839 38.000 -0.204 0.000 1.064 341 I HN 0.288 nan 8.210 nan 0.000 0.414 342 I N 1.116 121.660 120.570 -0.044 0.000 2.163 342 I HA -0.290 3.881 4.170 0.000 0.000 0.243 342 I C 2.771 178.931 176.117 0.071 0.000 1.085 342 I CA 1.492 62.847 61.300 0.092 0.000 1.347 342 I CB -0.445 37.575 38.000 0.034 0.000 1.044 342 I HN 0.128 nan 8.210 nan 0.000 0.408 343 A N 0.361 123.140 122.820 -0.067 0.000 1.908 343 A HA -0.221 4.099 4.320 0.000 0.000 0.218 343 A C 2.074 179.713 177.584 0.091 0.000 1.181 343 A CA 1.407 53.414 52.037 -0.049 0.000 0.627 343 A CB -0.923 17.965 19.000 -0.187 0.000 0.818 343 A HN 0.535 nan 8.150 nan 0.000 0.445 344 W N -1.081 120.183 121.300 -0.060 0.000 2.363 344 W HA -0.091 4.569 4.660 0.000 0.000 0.296 344 W C 2.142 178.655 176.519 -0.009 0.000 1.212 344 W CA 0.636 57.937 57.345 -0.074 0.000 1.260 344 W CB -1.311 28.055 29.460 -0.158 0.000 1.131 344 W HN 0.576 nan 8.180 nan 0.000 0.530 345 Y N 0.525 120.961 120.300 0.227 0.000 2.200 345 Y HA -0.212 4.338 4.550 0.000 0.000 0.290 345 Y C 2.455 178.418 175.900 0.105 0.000 1.137 345 Y CA 1.378 59.567 58.100 0.149 0.000 1.163 345 Y CB -0.353 38.181 38.460 0.124 0.000 0.988 345 Y HN -0.028 nan 8.280 nan 0.000 0.518 346 E N 0.151 120.505 120.200 0.256 0.000 2.153 346 E HA -0.221 4.129 4.350 0.000 0.000 0.194 346 E C 1.579 178.251 176.600 0.121 0.000 0.988 346 E CA 1.329 57.812 56.400 0.139 0.000 0.811 346 E CB -0.128 29.623 29.700 0.084 0.000 0.746 346 E HN 0.598 nan 8.360 nan 0.000 0.466 347 E N -0.597 119.692 120.200 0.148 0.000 2.481 347 E HA 0.025 4.375 4.350 0.000 0.000 0.195 347 E C 0.919 177.583 176.600 0.107 0.000 1.047 347 E CA 0.308 56.782 56.400 0.123 0.000 0.867 347 E CB 0.394 30.190 29.700 0.160 0.000 0.858 347 E HN 0.350 nan 8.360 nan 0.000 0.513 348 G N 1.753 110.634 108.800 0.135 0.000 2.160 348 G HA2 -0.349 3.611 3.960 0.000 0.000 0.251 348 G HA3 -0.349 3.611 3.960 0.000 0.000 0.251 348 G C 0.737 175.676 174.900 0.066 0.000 1.008 348 G CA 0.673 45.840 45.100 0.111 0.000 0.724 348 G HN 0.251 nan 8.290 nan 0.000 0.514 349 K N -1.464 118.964 120.400 0.048 0.000 2.379 349 K HA 0.401 4.721 4.320 0.000 0.000 0.194 349 K C 0.554 177.056 176.600 -0.162 0.000 1.031 349 K CA 0.168 56.398 56.287 -0.096 0.000 1.037 349 K CB 0.503 32.882 32.500 -0.202 0.000 0.824 349 K HN 0.336 nan 8.250 nan 0.000 0.516 350 L N 0.002 121.199 121.223 -0.044 0.000 2.381 350 L HA 0.379 4.720 4.340 0.000 0.000 0.268 350 L C -0.947 176.019 176.870 0.162 0.000 0.997 350 L CA -0.229 54.574 54.840 -0.061 0.000 0.818 350 L CB 2.391 44.294 42.059 -0.259 0.000 1.310 350 L HN -0.238 nan 8.230 nan 0.000 0.416 351 T N 1.918 116.602 114.554 0.217 0.000 2.900 351 T HA 0.573 4.923 4.350 0.000 0.000 0.295 351 T C -1.355 173.562 174.700 0.363 0.000 1.044 351 T CA -0.690 61.603 62.100 0.323 0.000 0.995 351 T CB 0.876 69.838 68.868 0.157 0.000 1.072 351 T HN 0.761 nan 8.240 nan 0.000 0.473 352 D N 2.180 122.810 120.400 0.383 0.000 2.388 352 D HA 0.571 5.211 4.640 0.000 0.000 0.254 352 D C -0.055 176.287 176.300 0.070 0.000 1.111 352 D CA -0.673 53.494 54.000 0.279 0.000 0.993 352 D CB 1.157 42.149 40.800 0.320 0.000 1.118 352 D HN 0.650 nan 8.370 nan 0.000 0.502 353 A N 0.679 123.492 122.820 -0.012 0.000 2.327 353 A HA 0.312 4.632 4.320 0.000 0.000 0.283 353 A C 0.328 177.925 177.584 0.021 0.000 1.127 353 A CA -0.732 51.293 52.037 -0.019 0.000 0.810 353 A CB 0.364 19.335 19.000 -0.049 0.000 1.066 353 A HN 0.370 nan 8.150 nan 0.000 0.492 354 K N 1.690 122.100 120.400 0.015 0.000 2.350 354 K HA 0.268 4.588 4.320 0.000 0.000 0.279 354 K C 0.073 176.680 176.600 0.011 0.000 1.027 354 K CA 0.206 56.503 56.287 0.016 0.000 0.969 354 K CB 0.900 33.405 32.500 0.008 0.000 0.954 354 K HN 0.615 nan 8.250 nan 0.000 0.474 355 S N 1.814 117.520 115.700 0.009 0.000 2.646 355 S HA 0.374 4.844 4.470 0.000 0.000 0.276 355 S C 0.297 174.885 174.600 -0.021 0.000 1.222 355 S CA -0.737 57.462 58.200 -0.001 0.000 1.014 355 S CB 0.611 63.810 63.200 -0.002 0.000 0.991 355 S HN 0.294 nan 8.310 nan 0.000 0.533 356 I N 2.645 123.195 120.570 -0.032 0.000 2.337 356 I HA 0.170 4.340 4.170 0.000 0.000 0.291 356 I C 0.454 176.526 176.117 -0.074 0.000 1.046 356 I CA 0.320 61.592 61.300 -0.048 0.000 1.324 356 I CB 0.376 38.346 38.000 -0.050 0.000 1.409 356 I HN 0.542 nan 8.210 nan 0.000 0.494 357 E N 4.626 124.780 120.200 -0.077 0.000 2.175 357 E HA 0.481 4.832 4.350 0.000 0.000 0.278 357 E C -0.706 175.817 176.600 -0.129 0.000 0.969 357 E CA -0.597 55.740 56.400 -0.105 0.000 0.796 357 E CB 1.329 30.979 29.700 -0.083 0.000 1.104 357 E HN 0.428 nan 8.360 nan 0.000 0.395 358 T N 3.044 117.488 114.554 -0.184 0.000 2.815 358 T HA 0.232 4.582 4.350 0.000 0.000 0.289 358 T C -0.623 173.940 174.700 -0.229 0.000 1.000 358 T CA -0.656 61.326 62.100 -0.198 0.000 0.958 358 T CB 0.496 69.221 68.868 -0.238 0.000 0.944 358 T HN 0.204 nan 8.240 nan 0.000 0.442 359 L N 4.760 125.878 121.223 -0.174 0.000 2.319 359 L HA 0.436 4.776 4.340 0.000 0.000 0.280 359 L C -0.617 176.158 176.870 -0.159 0.000 1.099 359 L CA -0.599 54.137 54.840 -0.172 0.000 0.828 359 L CB 0.080 42.069 42.059 -0.118 0.000 1.150 359 L HN 0.634 nan 8.230 nan 0.000 0.442 360 Y N 4.898 124.988 120.300 -0.351 0.000 2.436 360 Y HA 0.282 4.832 4.550 0.000 0.000 0.343 360 Y C 0.299 176.121 175.900 -0.128 0.000 1.008 360 Y CA -0.570 57.365 58.100 -0.276 0.000 1.241 360 Y CB 0.501 38.714 38.460 -0.412 0.000 1.153 360 Y HN 0.825 nan 8.280 nan 0.000 0.521 361 D N 2.506 122.553 120.400 -0.589 0.000 2.513 361 D HA 0.210 4.850 4.640 0.000 0.000 0.222 361 D C 1.445 177.404 176.300 -0.569 0.000 1.210 361 D CA 0.279 53.995 54.000 -0.474 0.000 0.825 361 D CB 0.087 40.746 40.800 -0.235 0.000 1.037 361 D HN 0.814 nan 8.370 nan 0.000 0.506 362 G N 0.541 108.747 108.800 -0.990 0.000 2.199 362 G HA2 -0.378 3.582 3.960 0.000 0.000 0.254 362 G HA3 -0.378 3.582 3.960 0.000 0.000 0.254 362 G C 1.258 176.044 174.900 -0.190 0.000 0.982 362 G CA 0.948 45.732 45.100 -0.526 0.000 0.632 362 G HN 0.662 nan 8.290 nan 0.000 0.529 363 T N -2.411 112.036 114.554 -0.177 0.000 3.088 363 T HA 0.368 4.718 4.350 0.000 0.000 0.259 363 T C 0.757 175.437 174.700 -0.033 0.000 1.122 363 T CA 1.583 63.636 62.100 -0.079 0.000 1.095 363 T CB 0.451 69.272 68.868 -0.079 0.000 0.930 363 T HN 0.663 nan 8.240 nan 0.000 0.508 364 K N 1.393 121.785 120.400 -0.013 0.000 2.468 364 K HA 0.525 4.845 4.320 0.000 0.000 0.252 364 K C -3.260 173.410 176.600 0.116 0.000 0.932 364 K CA -2.451 53.850 56.287 0.023 0.000 0.794 364 K CB 1.909 34.401 32.500 -0.014 0.000 1.241 364 K HN -0.156 nan 8.250 nan 0.000 0.428 365 P HA -0.088 nan 4.420 nan 0.000 0.264 365 P C 0.447 177.784 177.300 0.062 0.000 1.183 365 P CA -0.192 62.975 63.100 0.113 0.000 0.763 365 P CB 0.490 32.190 31.700 -0.000 0.000 0.807 366 L N 4.810 126.110 121.223 0.128 0.000 2.043 366 L HA -0.231 4.109 4.340 0.000 0.000 0.212 366 L C 2.357 179.285 176.870 0.097 0.000 1.075 366 L CA 1.949 56.759 54.840 -0.051 0.000 0.752 366 L CB -1.267 40.635 42.059 -0.261 0.000 0.891 366 L HN 0.571 nan 8.230 nan 0.000 0.432 367 H N -1.304 117.843 119.070 0.127 0.000 2.489 367 H HA -0.115 4.441 4.556 0.000 0.000 0.293 367 H C 1.641 177.052 175.328 0.138 0.000 1.066 367 H CA 1.533 57.678 56.048 0.162 0.000 1.305 367 H CB -0.406 29.428 29.762 0.121 0.000 1.386 367 H HN 0.563 nan 8.280 nan 0.000 0.551 368 E N 0.301 120.211 120.200 -0.483 0.000 2.152 368 E HA -0.053 4.298 4.350 0.000 0.000 0.192 368 E C 2.174 178.684 176.600 -0.151 0.000 0.983 368 E CA 0.497 56.718 56.400 -0.298 0.000 0.818 368 E CB 0.166 29.681 29.700 -0.307 0.000 0.758 368 E HN 0.257 nan 8.360 nan 0.000 0.467 369 L N -0.213 120.911 121.223 -0.166 0.000 2.056 369 L HA -0.173 4.167 4.340 0.000 0.000 0.207 369 L C 1.940 178.589 176.870 -0.369 0.000 1.078 369 L CA 1.634 56.315 54.840 -0.266 0.000 0.749 369 L CB -0.572 41.275 42.059 -0.352 0.000 0.901 369 L HN 0.164 nan 8.230 nan 0.000 0.433 370 Y N -0.683 119.460 120.300 -0.261 0.000 2.263 370 Y HA -0.205 4.345 4.550 0.000 0.000 0.292 370 Y C 2.660 178.434 175.900 -0.211 0.000 1.130 370 Y CA 1.082 58.941 58.100 -0.402 0.000 1.179 370 Y CB -0.267 37.833 38.460 -0.599 0.000 0.998 370 Y HN 0.236 nan 8.280 nan 0.000 0.532 371 Q N -0.014 119.820 119.800 0.057 0.000 2.084 371 Q HA -0.203 4.138 4.340 0.000 0.000 0.202 371 Q C 1.522 177.526 176.000 0.007 0.000 0.978 371 Q CA 1.604 57.450 55.803 0.072 0.000 0.844 371 Q CB -0.119 28.678 28.738 0.099 0.000 0.898 371 Q HN 0.453 nan 8.270 nan 0.000 0.426 372 D N -0.258 120.112 120.400 -0.049 0.000 2.144 372 D HA -0.107 4.533 4.640 0.000 0.000 0.199 372 D C 1.843 178.098 176.300 -0.075 0.000 0.984 372 D CA 1.331 55.294 54.000 -0.062 0.000 0.834 372 D CB -0.508 40.238 40.800 -0.090 0.000 0.955 372 D HN 0.375 nan 8.370 nan 0.000 0.465 373 G N 0.728 109.451 108.800 -0.129 0.000 2.421 373 G HA2 -0.216 3.745 3.960 0.000 0.000 0.216 373 G HA3 -0.216 3.745 3.960 0.000 0.000 0.216 373 G C 1.874 176.748 174.900 -0.043 0.000 1.171 373 G CA 0.795 45.815 45.100 -0.132 0.000 0.775 373 G HN 0.234 nan 8.290 nan 0.000 0.543 374 V N 1.581 121.496 119.914 0.002 0.000 2.295 374 V HA -0.144 3.976 4.120 0.000 0.000 0.246 374 V C 3.337 179.458 176.094 0.044 0.000 1.049 374 V CA 2.110 64.451 62.300 0.068 0.000 1.024 374 V CB -0.878 31.019 31.823 0.124 0.000 0.648 374 V HN 0.473 nan 8.190 nan 0.000 0.447 375 A N 0.120 122.957 122.820 0.027 0.000 2.019 375 A HA -0.154 4.166 4.320 0.000 0.000 0.219 375 A C 1.734 179.323 177.584 0.008 0.000 1.164 375 A CA 1.725 53.774 52.037 0.020 0.000 0.644 375 A CB -0.435 18.573 19.000 0.014 0.000 0.805 375 A HN 0.609 nan 8.150 nan 0.000 0.449 376 N N -0.095 118.602 118.700 -0.005 0.000 2.251 376 N HA 0.003 4.743 4.740 0.000 0.000 0.217 376 N C 1.371 176.880 175.510 -0.003 0.000 1.124 376 N CA 0.809 53.853 53.050 -0.010 0.000 0.843 376 N CB 0.183 38.653 38.487 -0.029 0.000 1.024 376 N HN 0.589 nan 8.380 nan 0.000 0.501 377 S N 0.137 115.844 115.700 0.012 0.000 2.440 377 S HA -0.172 4.298 4.470 0.000 0.000 0.238 377 S C 1.854 176.468 174.600 0.024 0.000 1.010 377 S CA 0.972 59.187 58.200 0.025 0.000 0.972 377 S CB -0.010 63.219 63.200 0.048 0.000 0.774 377 S HN 0.046 nan 8.310 nan 0.000 0.501 378 K N 1.647 122.059 120.400 0.019 0.000 2.288 378 K HA -0.005 4.315 4.320 0.000 0.000 0.201 378 K C 1.169 177.776 176.600 0.011 0.000 1.048 378 K CA 1.311 57.608 56.287 0.018 0.000 0.956 378 K CB -0.423 32.086 32.500 0.015 0.000 0.746 378 K HN 0.341 nan 8.250 nan 0.000 0.461 379 D N -0.392 120.010 120.400 0.004 0.000 2.224 379 D HA 0.077 4.718 4.640 0.000 0.000 0.205 379 D C 0.799 177.100 176.300 0.001 0.000 0.965 379 D CA 1.319 55.318 54.000 -0.001 0.000 0.852 379 D CB 0.360 41.154 40.800 -0.010 0.000 0.947 379 D HN 0.352 nan 8.370 nan 0.000 0.494 380 G N -0.349 108.454 108.800 0.006 0.000 2.352 380 G HA2 0.127 4.087 3.960 0.000 0.000 0.302 380 G HA3 0.127 4.087 3.960 0.000 0.000 0.302 380 G C -1.408 173.501 174.900 0.014 0.000 1.370 380 G CA -1.016 44.089 45.100 0.010 0.000 0.918 380 G HN -0.006 nan 8.290 nan 0.000 0.610 381 K N 0.851 121.265 120.400 0.024 0.000 2.451 381 K HA 0.347 4.667 4.320 0.000 0.000 0.280 381 K C 0.074 176.678 176.600 0.006 0.000 1.020 381 K CA 0.311 56.619 56.287 0.035 0.000 1.008 381 K CB 0.454 32.987 32.500 0.055 0.000 0.917 381 K HN 0.380 nan 8.250 nan 0.000 0.478 382 Q N 3.744 123.541 119.800 -0.005 0.000 2.314 382 Q HA 0.311 4.651 4.340 0.000 0.000 0.259 382 Q C -0.989 174.962 176.000 -0.080 0.000 0.951 382 Q CA -0.887 54.879 55.803 -0.062 0.000 0.909 382 Q CB 1.544 30.225 28.738 -0.094 0.000 1.236 382 Q HN 0.504 nan 8.270 nan 0.000 0.444 383 L N 3.943 125.099 121.223 -0.111 0.000 2.325 383 L HA 0.444 4.784 4.340 0.000 0.000 0.281 383 L C -1.227 175.508 176.870 -0.226 0.000 1.004 383 L CA -0.570 54.199 54.840 -0.119 0.000 0.823 383 L CB 1.182 43.200 42.059 -0.067 0.000 1.236 383 L HN 0.446 nan 8.230 nan 0.000 0.415 384 I N 4.274 124.645 120.570 -0.332 0.000 2.342 384 I HA 0.430 4.600 4.170 0.000 0.000 0.291 384 I C 0.637 176.539 176.117 -0.359 0.000 1.010 384 I CA 0.238 61.233 61.300 -0.509 0.000 1.308 384 I CB 1.502 38.893 38.000 -1.015 0.000 1.400 384 I HN 0.760 nan 8.210 nan 0.000 0.488 385 T N 2.952 117.282 114.554 -0.374 0.000 2.948 385 T HA 0.746 5.096 4.350 0.000 0.000 0.285 385 T C -0.547 173.911 174.700 -0.403 0.000 1.019 385 T CA -0.578 61.384 62.100 -0.231 0.000 1.013 385 T CB 1.394 70.189 68.868 -0.120 0.000 1.117 385 T HN 0.247 nan 8.240 nan 0.000 0.533 386 Y N 0.000 120.282 120.300 -0.030 0.000 2.660 386 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 386 Y CA 0.000 58.118 58.100 0.030 0.000 1.940 386 Y CB 0.000 38.469 38.460 0.016 0.000 1.050 386 Y HN 0.000 nan 8.280 nan 0.000 0.758