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 3mvi_1_B DATA FIRST_RESID 4 DATA SEQUENCE TPAFNKPKVE LHVHLDGAIK PETILYFGKK RGIALPADTV EELRNIIGMD DATA SEQUENCE KPLSLPGFLA KFDYYMPVIA GCREAIKRIA YEFVEMKAKE GVVYVEVRYS DATA SEQUENCE PHLLANSKVD PMPWNQTEGD VTPDDVVDLV NQGLQEGEQA FGIKVRSILC DATA SEQUENCE CMRHQPSWSL EVLELCKKYN QKTVVAMDLA GDETIEGSSL FPGHVEAYEG DATA SEQUENCE AVKNGIHRTV HAGEVGSPEV VREAVDILKT ERVGHGYHTI EDEALYNRLL DATA SEQUENCE KENMHFEVCP WSSYLTGAWD PKTTHAVVRF KNDKANYSLN TDDPLIFKST DATA SEQUENCE LDTDYQMTKK DMGFTEEEFK RLNINAAKSS FLPEEEKKEL LERLYREYQ 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.687 174.700 -0.022 0.000 1.109 4 T CA 0.000 62.087 62.100 -0.023 0.000 1.349 4 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 5 P HA 0.370 nan 4.420 nan 0.000 0.266 5 P C 0.748 178.043 177.300 -0.008 0.000 1.195 5 P CA -0.112 62.959 63.100 -0.048 0.000 0.768 5 P CB 0.481 32.128 31.700 -0.088 0.000 0.838 6 A N 2.394 125.223 122.820 0.014 0.000 1.930 6 A HA -0.054 4.272 4.320 0.010 0.000 0.217 6 A C 0.626 178.331 177.584 0.203 0.000 1.175 6 A CA 1.202 53.307 52.037 0.114 0.000 0.627 6 A CB -0.638 18.441 19.000 0.131 0.000 0.815 6 A HN 0.528 nan 8.150 nan 0.000 0.443 7 F N -0.026 119.821 119.950 -0.172 0.000 2.949 7 F HA 0.416 4.948 4.527 0.009 0.000 0.376 7 F C -0.412 175.252 175.800 -0.226 0.000 1.205 7 F CA -1.594 56.285 58.000 -0.202 0.000 1.155 7 F CB 0.699 39.423 39.000 -0.461 0.000 1.495 7 F HN 0.034 nan 8.300 nan 0.000 0.551 8 N N 4.871 123.344 118.700 -0.379 0.000 3.091 8 N HA 0.176 4.922 4.740 0.010 0.000 0.301 8 N C -1.002 174.227 175.510 -0.468 0.000 1.325 8 N CA 0.292 53.130 53.050 -0.353 0.000 1.143 8 N CB -0.104 38.269 38.487 -0.190 0.000 1.450 8 N HN 0.570 nan 8.380 nan 0.000 0.542 9 K N -0.226 119.700 120.400 -0.790 0.000 2.509 9 K HA 0.486 4.812 4.320 0.010 0.000 0.266 9 K C -2.827 173.552 176.600 -0.368 0.000 0.987 9 K CA -2.067 53.851 56.287 -0.615 0.000 0.868 9 K CB 1.435 33.419 32.500 -0.859 0.000 1.421 9 K HN -0.050 nan 8.250 nan 0.000 0.444 10 P HA 0.024 nan 4.420 nan 0.000 0.266 10 P C -1.214 176.201 177.300 0.192 0.000 1.195 10 P CA 0.201 63.318 63.100 0.027 0.000 0.768 10 P CB 0.442 32.132 31.700 -0.017 0.000 0.838 11 K N 0.944 121.417 120.400 0.121 0.000 2.385 11 K HA 0.641 4.967 4.320 0.010 0.000 0.248 11 K C -1.246 175.450 176.600 0.160 0.000 0.955 11 K CA -1.033 55.369 56.287 0.192 0.000 0.816 11 K CB 2.098 34.643 32.500 0.074 0.000 1.250 11 K HN 0.043 nan 8.250 nan 0.000 0.434 12 V N 1.452 121.487 119.914 0.203 0.000 2.448 12 V HA 0.311 4.437 4.120 0.010 0.000 0.295 12 V C -0.709 175.487 176.094 0.170 0.000 1.025 12 V CA -0.658 61.755 62.300 0.189 0.000 0.859 12 V CB 1.485 33.434 31.823 0.210 0.000 0.988 12 V HN 0.754 nan 8.190 nan 0.000 0.431 13 E N 3.507 123.774 120.200 0.112 0.000 2.176 13 E HA 0.535 4.891 4.350 0.010 0.000 0.267 13 E C -0.245 176.399 176.600 0.073 0.000 0.893 13 E CA -0.499 55.976 56.400 0.125 0.000 0.761 13 E CB 1.685 31.466 29.700 0.134 0.000 1.133 13 E HN 0.667 nan 8.360 nan 0.000 0.409 14 L N 3.062 124.353 121.223 0.114 0.000 2.701 14 L HA 0.266 4.612 4.340 0.010 0.000 0.238 14 L C 0.266 177.200 176.870 0.107 0.000 1.106 14 L CA -0.055 54.819 54.840 0.057 0.000 0.898 14 L CB 0.419 42.484 42.059 0.010 0.000 1.188 14 L HN 0.571 nan 8.230 nan 0.000 0.508 15 H N 0.301 119.417 119.070 0.078 0.000 2.917 15 H HA 0.554 5.117 4.556 0.012 0.000 0.279 15 H C -1.634 173.798 175.328 0.173 0.000 1.211 15 H CA -0.258 55.834 56.048 0.072 0.000 1.534 15 H CB 1.490 31.264 29.762 0.019 0.000 1.581 15 H HN -0.186 nan 8.280 nan 0.000 0.510 16 V N 5.713 125.762 119.914 0.225 0.000 2.817 16 V HA 0.264 4.390 4.120 0.010 0.000 0.303 16 V C -1.331 174.890 176.094 0.213 0.000 1.151 16 V CA -0.535 61.986 62.300 0.369 0.000 0.929 16 V CB 1.805 33.889 31.823 0.435 0.000 1.030 16 V HN 0.818 nan 8.190 nan 0.000 0.427 17 H N 6.333 125.595 119.070 0.320 0.000 2.562 17 H HA 0.241 4.803 4.556 0.010 0.000 0.314 17 H C 0.664 176.113 175.328 0.203 0.000 1.079 17 H CA -0.198 56.014 56.048 0.273 0.000 1.349 17 H CB 2.316 32.314 29.762 0.394 0.000 1.432 17 H HN 0.681 nan 8.280 nan 0.000 0.479 18 L N 3.708 125.022 121.223 0.151 0.000 2.042 18 L HA -0.199 4.147 4.340 0.010 0.000 0.210 18 L C 1.863 178.833 176.870 0.166 0.000 1.076 18 L CA 1.914 56.739 54.840 -0.025 0.000 0.749 18 L CB -0.423 41.505 42.059 -0.218 0.000 0.893 18 L HN 0.705 nan 8.230 nan 0.000 0.432 19 D N -1.567 119.008 120.400 0.292 0.000 2.371 19 D HA -0.043 4.603 4.640 0.010 0.000 0.221 19 D C 1.749 178.362 176.300 0.522 0.000 0.986 19 D CA 0.967 55.200 54.000 0.390 0.000 0.899 19 D CB -0.697 40.349 40.800 0.410 0.000 0.902 19 D HN 0.411 nan 8.370 nan 0.000 0.530 20 G N -0.736 108.349 108.800 0.476 0.000 3.337 20 G HA2 0.412 4.378 3.960 0.010 0.000 0.246 20 G HA3 0.412 4.378 3.960 0.010 0.000 0.246 20 G C 0.600 175.621 174.900 0.202 0.000 1.131 20 G CA 0.062 45.350 45.100 0.315 0.000 0.773 20 G HN 0.423 nan 8.290 nan 0.000 0.544 21 A N 0.583 123.537 122.820 0.224 0.000 2.843 21 A HA 0.616 4.943 4.320 0.010 0.000 0.248 21 A C -0.133 177.559 177.584 0.180 0.000 0.904 21 A CA -0.373 51.808 52.037 0.239 0.000 1.091 21 A CB -0.029 19.251 19.000 0.466 0.000 1.208 21 A HN 0.192 nan 8.150 nan 0.000 0.476 22 I N 0.542 121.144 120.570 0.052 0.000 2.498 22 I HA 0.251 4.427 4.170 0.010 0.000 0.301 22 I C 0.124 176.212 176.117 -0.047 0.000 0.984 22 I CA -0.716 60.591 61.300 0.012 0.000 1.204 22 I CB 1.782 39.761 38.000 -0.035 0.000 1.362 22 I HN 0.178 nan 8.210 nan 0.000 0.471 23 K N 6.294 126.690 120.400 -0.005 0.000 2.368 23 K HA 0.146 4.472 4.320 0.010 0.000 0.282 23 K C -1.710 174.862 176.600 -0.046 0.000 1.035 23 K CA -1.228 55.046 56.287 -0.021 0.000 0.973 23 K CB 0.554 33.057 32.500 0.006 0.000 0.957 23 K HN 0.275 nan 8.250 nan 0.000 0.474 24 P HA -0.188 nan 4.420 nan 0.000 0.217 24 P C 0.324 177.613 177.300 -0.020 0.000 1.148 24 P CA 1.264 64.320 63.100 -0.073 0.000 0.828 24 P CB 0.303 31.964 31.700 -0.065 0.000 0.783 25 E N -1.038 119.158 120.200 -0.006 0.000 2.077 25 E HA -0.117 4.239 4.350 0.010 0.000 0.193 25 E C 1.982 178.612 176.600 0.050 0.000 0.989 25 E CA 1.629 58.036 56.400 0.011 0.000 0.800 25 E CB -1.376 28.320 29.700 -0.006 0.000 0.746 25 E HN 0.232 nan 8.360 nan 0.000 0.452 26 T N 0.590 115.186 114.554 0.070 0.000 2.857 26 T HA -0.025 4.331 4.350 0.010 0.000 0.266 26 T C 1.920 176.784 174.700 0.273 0.000 1.048 26 T CA 0.765 62.965 62.100 0.166 0.000 1.139 26 T CB -0.203 68.782 68.868 0.195 0.000 0.874 26 T HN 0.074 nan 8.240 nan 0.000 0.455 27 I N 0.737 121.402 120.570 0.159 0.000 2.163 27 I HA -0.163 4.013 4.170 0.010 0.000 0.243 27 I C 2.324 178.522 176.117 0.136 0.000 1.085 27 I CA 1.025 62.414 61.300 0.147 0.000 1.347 27 I CB -0.361 37.650 38.000 0.018 0.000 1.044 27 I HN 0.164 nan 8.210 nan 0.000 0.408 28 L N -0.007 121.264 121.223 0.080 0.000 2.046 28 L HA -0.260 4.086 4.340 0.010 0.000 0.208 28 L C 2.482 179.374 176.870 0.037 0.000 1.077 28 L CA 1.779 56.647 54.840 0.046 0.000 0.747 28 L CB -0.878 41.194 42.059 0.023 0.000 0.896 28 L HN 0.225 nan 8.230 nan 0.000 0.432 29 Y N -0.617 119.631 120.300 -0.086 0.000 2.081 29 Y HA -0.330 4.225 4.550 0.010 0.000 0.280 29 Y C 2.122 177.860 175.900 -0.269 0.000 1.163 29 Y CA 2.205 60.172 58.100 -0.222 0.000 1.135 29 Y CB -0.541 37.705 38.460 -0.358 0.000 0.970 29 Y HN 0.217 nan 8.280 nan 0.000 0.498 30 F N -0.267 119.697 119.950 0.024 0.000 2.259 30 F HA 0.046 4.578 4.527 0.009 0.000 0.298 30 F C 2.600 178.348 175.800 -0.086 0.000 1.088 30 F CA 1.219 59.182 58.000 -0.063 0.000 1.358 30 F CB -1.119 37.914 39.000 0.054 0.000 1.040 30 F HN 0.111 nan 8.300 nan 0.000 0.505 31 G N 0.076 108.936 108.800 0.099 0.000 2.446 31 G HA2 -0.235 3.731 3.960 0.010 0.000 0.217 31 G HA3 -0.235 3.731 3.960 0.010 0.000 0.217 31 G C 1.798 176.683 174.900 -0.025 0.000 1.168 31 G CA 0.721 45.846 45.100 0.042 0.000 0.771 31 G HN 0.244 nan 8.290 nan 0.000 0.551 32 K N 0.190 120.536 120.400 -0.089 0.000 2.057 32 K HA -0.030 4.296 4.320 0.010 0.000 0.206 32 K C 2.456 178.956 176.600 -0.168 0.000 1.050 32 K CA 1.165 57.377 56.287 -0.125 0.000 0.935 32 K CB -0.150 32.264 32.500 -0.143 0.000 0.715 32 K HN 0.258 nan 8.250 nan 0.000 0.439 33 K N 1.286 121.512 120.400 -0.290 0.000 2.057 33 K HA -0.129 4.197 4.320 0.010 0.000 0.207 33 K C 1.936 178.478 176.600 -0.096 0.000 1.049 33 K CA 1.317 57.440 56.287 -0.274 0.000 0.931 33 K CB 0.127 32.340 32.500 -0.478 0.000 0.714 33 K HN 0.021 nan 8.250 nan 0.000 0.440 34 R N -0.941 119.541 120.500 -0.029 0.000 2.276 34 R HA 0.068 4.414 4.340 0.010 0.000 0.196 34 R C 0.639 176.943 176.300 0.006 0.000 0.961 34 R CA 0.559 56.670 56.100 0.020 0.000 1.024 34 R CB 0.389 30.728 30.300 0.066 0.000 0.940 34 R HN 0.429 nan 8.270 nan 0.000 0.480 35 G N 2.083 110.877 108.800 -0.011 0.000 2.272 35 G HA2 -0.264 3.702 3.960 0.010 0.000 0.280 35 G HA3 -0.264 3.702 3.960 0.010 0.000 0.280 35 G C -0.086 174.820 174.900 0.010 0.000 1.067 35 G CA 0.020 45.116 45.100 -0.006 0.000 0.902 35 G HN 0.232 nan 8.290 nan 0.000 0.500 36 I N 0.518 121.099 120.570 0.017 0.000 2.441 36 I HA 0.607 4.783 4.170 0.010 0.000 0.295 36 I C 0.966 177.100 176.117 0.028 0.000 0.994 36 I CA -0.861 60.457 61.300 0.029 0.000 1.144 36 I CB 1.876 39.899 38.000 0.038 0.000 1.314 36 I HN 0.348 nan 8.210 nan 0.000 0.445 37 A N 7.342 130.182 122.820 0.033 0.000 2.540 37 A HA 0.477 4.803 4.320 0.010 0.000 0.239 37 A C -0.487 177.120 177.584 0.038 0.000 1.061 37 A CA 0.430 52.486 52.037 0.032 0.000 0.758 37 A CB 0.063 19.087 19.000 0.041 0.000 0.991 37 A HN 0.662 nan 8.150 nan 0.000 0.502 38 L N 3.110 124.345 121.223 0.021 0.000 2.333 38 L HA 0.486 4.832 4.340 0.010 0.000 0.263 38 L C -1.386 175.463 176.870 -0.035 0.000 1.014 38 L CA -1.739 53.107 54.840 0.010 0.000 0.820 38 L CB 2.467 44.528 42.059 0.002 0.000 1.352 38 L HN 0.592 nan 8.230 nan 0.000 0.421 39 P HA 0.153 nan 4.420 nan 0.000 0.249 39 P C -0.462 176.734 177.300 -0.173 0.000 1.241 39 P CA 0.360 63.337 63.100 -0.206 0.000 0.781 39 P CB 0.553 31.895 31.700 -0.596 0.000 1.088 40 A N -0.284 122.466 122.820 -0.118 0.000 2.610 40 A HA 0.517 4.843 4.320 0.010 0.000 0.291 40 A C -0.596 176.957 177.584 -0.052 0.000 1.086 40 A CA -0.514 51.472 52.037 -0.085 0.000 0.677 40 A CB 0.663 19.605 19.000 -0.098 0.000 1.278 40 A HN -0.186 nan 8.150 nan 0.000 0.414 41 D N 0.445 120.822 120.400 -0.039 0.000 2.469 41 D HA 0.177 4.824 4.640 0.010 0.000 0.213 41 D C 0.355 176.642 176.300 -0.022 0.000 1.135 41 D CA 1.279 55.263 54.000 -0.027 0.000 0.834 41 D CB 0.973 41.760 40.800 -0.022 0.000 1.009 41 D HN 0.774 nan 8.370 nan 0.000 0.507 42 T N -3.276 111.263 114.554 -0.025 0.000 2.901 42 T HA 0.374 4.730 4.350 0.010 0.000 0.293 42 T C 1.296 175.983 174.700 -0.022 0.000 1.084 42 T CA -0.633 61.456 62.100 -0.019 0.000 1.008 42 T CB 2.036 70.894 68.868 -0.016 0.000 1.170 42 T HN -0.288 nan 8.240 nan 0.000 0.509 43 V N 0.903 120.808 119.914 -0.016 0.000 2.358 43 V HA -0.109 4.018 4.120 0.010 0.000 0.246 43 V C 2.796 178.877 176.094 -0.021 0.000 1.047 43 V CA 2.265 64.554 62.300 -0.018 0.000 1.035 43 V CB -0.888 30.927 31.823 -0.012 0.000 0.658 43 V HN 1.076 nan 8.190 nan 0.000 0.452 44 E N 0.375 120.565 120.200 -0.016 0.000 2.070 44 E HA -0.295 4.061 4.350 0.010 0.000 0.197 44 E C 2.148 178.737 176.600 -0.018 0.000 1.004 44 E CA 1.990 58.382 56.400 -0.013 0.000 0.805 44 E CB -0.077 29.618 29.700 -0.009 0.000 0.744 44 E HN 0.728 nan 8.360 nan 0.000 0.451 45 E N 0.005 120.190 120.200 -0.025 0.000 2.152 45 E HA -0.146 4.210 4.350 0.010 0.000 0.192 45 E C 2.063 178.630 176.600 -0.055 0.000 0.983 45 E CA 0.450 56.829 56.400 -0.035 0.000 0.818 45 E CB 0.012 29.689 29.700 -0.037 0.000 0.758 45 E HN 0.195 nan 8.360 nan 0.000 0.467 46 L N 1.259 122.447 121.223 -0.058 0.000 2.027 46 L HA -0.122 4.224 4.340 0.010 0.000 0.206 46 L C 2.105 178.933 176.870 -0.069 0.000 1.074 46 L CA 1.617 56.410 54.840 -0.079 0.000 0.745 46 L CB -0.146 41.874 42.059 -0.065 0.000 0.898 46 L HN -0.085 nan 8.230 nan 0.000 0.433 47 R N -0.405 120.067 120.500 -0.047 0.000 2.103 47 R HA -0.203 4.143 4.340 0.010 0.000 0.242 47 R C 2.006 178.300 176.300 -0.009 0.000 1.142 47 R CA 1.691 57.773 56.100 -0.030 0.000 0.960 47 R CB -0.643 29.649 30.300 -0.013 0.000 0.858 47 R HN 0.481 nan 8.270 nan 0.000 0.439 48 N N 0.637 119.332 118.700 -0.009 0.000 2.120 48 N HA -0.148 4.598 4.740 0.010 0.000 0.188 48 N C 1.758 177.274 175.510 0.010 0.000 1.024 48 N CA 1.073 54.129 53.050 0.010 0.000 0.852 48 N CB -0.110 38.379 38.487 0.003 0.000 1.003 48 N HN 0.265 nan 8.380 nan 0.000 0.424 49 I N 0.135 120.685 120.570 -0.035 0.000 2.703 49 I HA 0.028 4.204 4.170 0.010 0.000 0.259 49 I C 1.598 177.729 176.117 0.023 0.000 1.151 49 I CA 0.418 61.688 61.300 -0.051 0.000 1.470 49 I CB 0.196 38.075 38.000 -0.202 0.000 1.112 49 I HN -0.029 nan 8.210 nan 0.000 0.437 50 I N 0.840 121.415 120.570 0.008 0.000 2.353 50 I HA -0.050 4.126 4.170 0.010 0.000 0.248 50 I C 1.590 177.754 176.117 0.078 0.000 1.119 50 I CA 0.535 61.900 61.300 0.109 0.000 1.417 50 I CB -0.832 37.173 38.000 0.009 0.000 1.078 50 I HN 0.218 nan 8.210 nan 0.000 0.421 51 G N 1.755 110.588 108.800 0.054 0.000 2.606 51 G HA2 0.456 4.422 3.960 0.010 0.000 0.252 51 G HA3 0.456 4.422 3.960 0.010 0.000 0.252 51 G C -0.259 174.721 174.900 0.134 0.000 1.206 51 G CA -0.427 44.725 45.100 0.088 0.000 0.861 51 G HN 0.142 nan 8.290 nan 0.000 0.561 52 M N 0.133 119.846 119.600 0.188 0.000 2.464 52 M HA 0.486 4.972 4.480 0.010 0.000 0.308 52 M C -0.970 175.457 176.300 0.211 0.000 1.127 52 M CA -0.923 54.489 55.300 0.186 0.000 0.913 52 M CB 2.636 35.353 32.600 0.194 0.000 1.689 52 M HN 0.446 nan 8.290 nan 0.000 0.445 53 D N 0.237 120.739 120.400 0.170 0.000 2.454 53 D HA 0.213 4.859 4.640 0.010 0.000 0.214 53 D C -0.554 175.848 176.300 0.169 0.000 1.088 53 D CA 0.217 54.347 54.000 0.217 0.000 0.855 53 D CB 0.378 41.294 40.800 0.192 0.000 1.025 53 D HN 0.574 nan 8.370 nan 0.000 0.502 54 K N 0.325 120.765 120.400 0.066 0.000 2.385 54 K HA 0.556 4.882 4.320 0.010 0.000 0.248 54 K C -2.875 173.624 176.600 -0.167 0.000 0.955 54 K CA -2.270 54.004 56.287 -0.022 0.000 0.816 54 K CB 1.852 34.354 32.500 0.005 0.000 1.250 54 K HN -0.217 nan 8.250 nan 0.000 0.434 55 P HA 0.029 nan 4.420 nan 0.000 0.266 55 P C -0.643 176.537 177.300 -0.199 0.000 1.195 55 P CA 0.195 63.035 63.100 -0.434 0.000 0.768 55 P CB 0.542 31.865 31.700 -0.629 0.000 0.838 56 L N 0.675 121.821 121.223 -0.129 0.000 2.825 56 L HA 0.546 4.892 4.340 0.010 0.000 0.222 56 L C 0.688 177.533 176.870 -0.043 0.000 1.823 56 L CA -0.432 54.380 54.840 -0.046 0.000 2.706 56 L CB -0.113 41.964 42.059 0.031 0.000 2.541 56 L HN 0.408 nan 8.230 nan 0.000 0.690 57 S N -1.013 114.701 115.700 0.023 0.000 2.720 57 S HA 0.343 4.819 4.470 0.010 0.000 0.287 57 S C 0.202 174.871 174.600 0.115 0.000 1.168 57 S CA -0.468 57.750 58.200 0.031 0.000 0.832 57 S CB 1.364 64.578 63.200 0.024 0.000 1.166 57 S HN 0.531 nan 8.310 nan 0.000 0.493 58 L N -1.119 120.172 121.223 0.114 0.000 2.083 58 L HA 0.277 4.623 4.340 0.010 0.000 0.209 58 L C -1.187 175.823 176.870 0.233 0.000 1.083 58 L CA 1.242 56.214 54.840 0.220 0.000 0.752 58 L CB -2.108 40.047 42.059 0.160 0.000 0.899 58 L HN 0.412 nan 8.230 nan 0.000 0.433 59 P HA -0.117 nan 4.420 nan 0.000 0.214 59 P C 1.800 179.148 177.300 0.079 0.000 1.163 59 P CA 2.204 65.350 63.100 0.077 0.000 0.883 59 P CB -0.438 31.285 31.700 0.039 0.000 0.788 60 G N -1.345 107.511 108.800 0.093 0.000 2.422 60 G HA2 -0.265 3.702 3.960 0.010 0.000 0.218 60 G HA3 -0.265 3.702 3.960 0.010 0.000 0.218 60 G C 1.390 176.366 174.900 0.127 0.000 1.140 60 G CA 0.239 45.388 45.100 0.081 0.000 0.775 60 G HN 0.187 nan 8.290 nan 0.000 0.545 61 F N 1.353 121.346 119.950 0.072 0.000 2.075 61 F HA 0.023 4.557 4.527 0.011 0.000 0.297 61 F C 2.343 178.242 175.800 0.164 0.000 1.113 61 F CA 1.249 59.324 58.000 0.124 0.000 1.218 61 F CB -0.394 38.718 39.000 0.187 0.000 0.984 61 F HN 0.038 nan 8.300 nan 0.000 0.472 62 L N 0.159 121.350 121.223 -0.052 0.000 2.191 62 L HA -0.163 4.183 4.340 0.010 0.000 0.212 62 L C 2.703 179.553 176.870 -0.033 0.000 1.103 62 L CA 0.944 55.732 54.840 -0.086 0.000 0.769 62 L CB -1.073 41.000 42.059 0.024 0.000 0.908 62 L HN 0.321 nan 8.230 nan 0.000 0.438 63 A N -0.398 122.373 122.820 -0.083 0.000 2.067 63 A HA -0.155 4.171 4.320 0.010 0.000 0.219 63 A C 2.217 179.610 177.584 -0.320 0.000 1.158 63 A CA 1.140 53.080 52.037 -0.162 0.000 0.661 63 A CB -0.201 18.704 19.000 -0.159 0.000 0.801 63 A HN 0.179 nan 8.150 nan 0.000 0.452 64 K N -0.473 119.759 120.400 -0.280 0.000 2.097 64 K HA -0.100 4.226 4.320 0.010 0.000 0.206 64 K C 1.445 177.861 176.600 -0.306 0.000 1.049 64 K CA 1.137 57.260 56.287 -0.273 0.000 0.933 64 K CB -0.721 31.650 32.500 -0.214 0.000 0.717 64 K HN 0.586 nan 8.250 nan 0.000 0.442 65 F N 2.228 121.941 119.950 -0.394 0.000 2.171 65 F HA -0.177 4.356 4.527 0.010 0.000 0.300 65 F C 1.899 177.274 175.800 -0.707 0.000 1.090 65 F CA 1.227 58.818 58.000 -0.682 0.000 1.293 65 F CB -0.372 38.395 39.000 -0.389 0.000 1.013 65 F HN 0.047 nan 8.300 nan 0.000 0.486 66 D N -0.877 119.417 120.400 -0.178 0.000 2.221 66 D HA -0.206 4.440 4.640 0.010 0.000 0.204 66 D C 2.021 178.240 176.300 -0.136 0.000 0.982 66 D CA 1.242 55.181 54.000 -0.101 0.000 0.857 66 D CB -0.486 40.280 40.800 -0.057 0.000 0.934 66 D HN 0.268 nan 8.370 nan 0.000 0.475 67 Y N -0.313 119.909 120.300 -0.129 0.000 2.242 67 Y HA -0.182 4.373 4.550 0.008 0.000 0.291 67 Y C 2.049 177.930 175.900 -0.032 0.000 1.137 67 Y CA 0.814 58.894 58.100 -0.034 0.000 1.181 67 Y CB -0.644 37.851 38.460 0.059 0.000 0.989 67 Y HN 0.248 nan 8.280 nan 0.000 0.527 68 Y N -5.790 114.506 120.300 -0.006 0.000 2.452 68 Y HA 0.273 4.829 4.550 0.009 0.000 0.262 68 Y C 1.719 177.487 175.900 -0.219 0.000 1.089 68 Y CA -0.227 57.825 58.100 -0.080 0.000 1.262 68 Y CB -0.758 37.670 38.460 -0.054 0.000 1.236 68 Y HN -0.226 nan 8.280 nan 0.000 0.512 69 M N 1.505 120.612 119.600 -0.821 0.000 2.144 69 M HA -0.049 4.437 4.480 0.010 0.000 0.260 69 M C -0.868 174.982 176.300 -0.751 0.000 1.067 69 M CA 1.336 56.084 55.300 -0.920 0.000 1.095 69 M CB -2.059 29.479 32.600 -1.770 0.000 1.365 69 M HN 0.214 nan 8.290 nan 0.000 0.406 70 P HA -0.113 nan 4.420 nan 0.000 0.219 70 P C 1.702 178.943 177.300 -0.098 0.000 1.146 70 P CA 1.249 64.216 63.100 -0.221 0.000 0.808 70 P CB -0.336 31.327 31.700 -0.062 0.000 0.779 71 V N -4.454 115.423 119.914 -0.062 0.000 3.129 71 V HA -0.040 4.086 4.120 0.010 0.000 0.259 71 V C 1.695 177.777 176.094 -0.020 0.000 1.116 71 V CA 1.312 63.622 62.300 0.017 0.000 1.127 71 V CB -0.907 30.974 31.823 0.097 0.000 0.742 71 V HN -0.049 nan 8.190 nan 0.000 0.474 72 I N 1.212 121.735 120.570 -0.079 0.000 2.729 72 I HA 0.373 4.549 4.170 0.010 0.000 0.256 72 I C 1.792 177.826 176.117 -0.138 0.000 1.115 72 I CA 0.664 61.881 61.300 -0.138 0.000 1.446 72 I CB -1.349 36.610 38.000 -0.067 0.000 1.176 72 I HN 0.343 nan 8.210 nan 0.000 0.446 73 A N 1.010 123.764 122.820 -0.110 0.000 2.567 73 A HA 0.333 4.659 4.320 0.010 0.000 0.240 73 A C 1.528 179.109 177.584 -0.005 0.000 1.053 73 A CA 0.965 52.991 52.037 -0.018 0.000 0.755 73 A CB -0.632 18.414 19.000 0.077 0.000 0.978 73 A HN 0.887 nan 8.150 nan 0.000 0.507 74 G N 0.300 109.100 108.800 0.000 0.000 2.168 74 G HA2 -0.235 3.731 3.960 0.010 0.000 0.263 74 G HA3 -0.235 3.731 3.960 0.010 0.000 0.263 74 G C 0.390 175.269 174.900 -0.035 0.000 0.977 74 G CA 0.534 45.632 45.100 -0.004 0.000 0.659 74 G HN 1.811 nan 8.290 nan 0.000 0.533 75 C N 1.037 120.284 119.300 -0.088 0.000 2.271 75 C HA 0.672 5.138 4.460 0.010 0.000 0.323 75 C C 2.000 176.902 174.990 -0.146 0.000 1.245 75 C CA -0.539 58.406 59.018 -0.123 0.000 1.548 75 C CB -0.031 27.580 27.740 -0.215 0.000 2.214 75 C HN 0.533 nan 8.230 nan 0.000 0.477 76 R N 2.039 122.492 120.500 -0.078 0.000 2.091 76 R HA -0.134 4.212 4.340 0.010 0.000 0.238 76 R C 1.802 178.060 176.300 -0.069 0.000 1.136 76 R CA 1.925 57.987 56.100 -0.063 0.000 0.959 76 R CB 0.059 30.345 30.300 -0.023 0.000 0.856 76 R HN 0.782 nan 8.270 nan 0.000 0.437 77 E N 0.554 120.731 120.200 -0.038 0.000 2.051 77 E HA -0.181 4.175 4.350 0.010 0.000 0.192 77 E C 2.109 178.664 176.600 -0.075 0.000 0.991 77 E CA 1.193 57.615 56.400 0.036 0.000 0.799 77 E CB -0.146 29.688 29.700 0.223 0.000 0.748 77 E HN 0.374 nan 8.360 nan 0.000 0.449 78 A N 1.213 123.730 122.820 -0.505 0.000 1.902 78 A HA -0.182 4.144 4.320 0.010 0.000 0.217 78 A C 2.202 179.595 177.584 -0.317 0.000 1.181 78 A CA 1.179 52.691 52.037 -0.875 0.000 0.623 78 A CB -0.628 17.482 19.000 -1.483 0.000 0.818 78 A HN 0.136 nan 8.150 nan 0.000 0.443 79 I N -0.590 119.837 120.570 -0.240 0.000 2.179 79 I HA -0.271 3.905 4.170 0.010 0.000 0.242 79 I C 2.539 178.593 176.117 -0.106 0.000 1.088 79 I CA 1.950 63.154 61.300 -0.161 0.000 1.357 79 I CB -0.226 37.685 38.000 -0.148 0.000 1.051 79 I HN 0.365 nan 8.210 nan 0.000 0.409 80 K N 1.081 121.442 120.400 -0.065 0.000 2.057 80 K HA -0.215 4.111 4.320 0.010 0.000 0.206 80 K C 2.376 179.010 176.600 0.056 0.000 1.050 80 K CA 1.321 57.603 56.287 -0.009 0.000 0.935 80 K CB -0.051 32.451 32.500 0.003 0.000 0.715 80 K HN 0.103 nan 8.250 nan 0.000 0.439 81 R N 1.202 121.745 120.500 0.070 0.000 2.075 81 R HA -0.091 4.255 4.340 0.010 0.000 0.232 81 R C 2.406 178.813 176.300 0.179 0.000 1.126 81 R CA 1.703 57.895 56.100 0.154 0.000 0.963 81 R CB -0.454 29.983 30.300 0.229 0.000 0.858 81 R HN 0.457 nan 8.270 nan 0.000 0.435 82 I N -1.585 119.048 120.570 0.106 0.000 2.361 82 I HA -0.074 4.102 4.170 0.010 0.000 0.251 82 I C 2.214 178.402 176.117 0.118 0.000 1.133 82 I CA 1.563 62.926 61.300 0.105 0.000 1.413 82 I CB -0.498 37.532 38.000 0.050 0.000 1.073 82 I HN 0.110 nan 8.210 nan 0.000 0.424 83 A N 1.015 123.877 122.820 0.069 0.000 1.873 83 A HA -0.226 4.100 4.320 0.010 0.000 0.215 83 A C 2.374 180.076 177.584 0.197 0.000 1.186 83 A CA 1.753 53.833 52.037 0.071 0.000 0.616 83 A CB -1.320 17.674 19.000 -0.010 0.000 0.823 83 A HN 0.656 nan 8.150 nan 0.000 0.442 84 Y N 0.847 121.210 120.300 0.105 0.000 2.097 84 Y HA -0.247 4.309 4.550 0.011 0.000 0.282 84 Y C 2.287 178.279 175.900 0.152 0.000 1.152 84 Y CA 2.426 60.615 58.100 0.148 0.000 1.136 84 Y CB -0.277 38.260 38.460 0.128 0.000 0.975 84 Y HN 0.463 nan 8.280 nan 0.000 0.498 85 E N -0.693 119.639 120.200 0.220 0.000 2.204 85 E HA -0.222 4.134 4.350 0.010 0.000 0.195 85 E C 1.897 178.476 176.600 -0.034 0.000 0.990 85 E CA 1.132 57.577 56.400 0.075 0.000 0.821 85 E CB -0.408 29.380 29.700 0.146 0.000 0.750 85 E HN 0.587 nan 8.360 nan 0.000 0.477 86 F N 1.004 120.908 119.950 -0.076 0.000 2.102 86 F HA -0.220 4.313 4.527 0.009 0.000 0.298 86 F C 2.044 177.750 175.800 -0.156 0.000 1.105 86 F CA 1.130 59.081 58.000 -0.082 0.000 1.239 86 F CB -0.230 38.749 39.000 -0.034 0.000 0.991 86 F HN -0.209 nan 8.300 nan 0.000 0.474 87 V N 0.694 120.563 119.914 -0.075 0.000 2.287 87 V HA -0.330 3.796 4.120 0.010 0.000 0.248 87 V C 2.384 178.119 176.094 -0.599 0.000 1.053 87 V CA 2.283 64.442 62.300 -0.235 0.000 1.027 87 V CB -0.957 30.847 31.823 -0.032 0.000 0.646 87 V HN 0.463 nan 8.190 nan 0.000 0.447 88 E N -0.171 119.520 120.200 -0.849 0.000 2.049 88 E HA -0.280 4.076 4.350 0.010 0.000 0.198 88 E C 2.283 178.419 176.600 -0.773 0.000 1.007 88 E CA 2.020 57.627 56.400 -1.321 0.000 0.809 88 E CB -0.181 28.987 29.700 -0.887 0.000 0.749 88 E HN 0.541 nan 8.360 nan 0.000 0.450 89 M N 0.108 119.396 119.600 -0.520 0.000 2.080 89 M HA -0.175 4.311 4.480 0.010 0.000 0.260 89 M C 2.283 178.337 176.300 -0.411 0.000 1.068 89 M CA 1.345 56.409 55.300 -0.393 0.000 1.109 89 M CB -0.142 32.269 32.600 -0.315 0.000 1.342 89 M HN -0.039 nan 8.290 nan 0.000 0.405 90 K N 0.267 120.350 120.400 -0.529 0.000 2.097 90 K HA -0.011 4.316 4.320 0.010 0.000 0.205 90 K C 2.053 178.470 176.600 -0.305 0.000 1.050 90 K CA 1.411 57.438 56.287 -0.433 0.000 0.938 90 K CB -0.604 31.564 32.500 -0.553 0.000 0.718 90 K HN 0.318 nan 8.250 nan 0.000 0.442 91 A N 2.043 124.656 122.820 -0.345 0.000 1.908 91 A HA -0.201 4.125 4.320 0.010 0.000 0.218 91 A C 2.058 179.518 177.584 -0.207 0.000 1.181 91 A CA 1.706 53.596 52.037 -0.245 0.000 0.627 91 A CB -0.359 18.466 19.000 -0.292 0.000 0.818 91 A HN 0.282 nan 8.150 nan 0.000 0.445 92 K N -0.261 119.986 120.400 -0.256 0.000 2.209 92 K HA -0.127 4.199 4.320 0.010 0.000 0.204 92 K C 1.464 177.970 176.600 -0.157 0.000 1.048 92 K CA 1.412 57.589 56.287 -0.185 0.000 0.940 92 K CB -0.127 32.258 32.500 -0.191 0.000 0.729 92 K HN 0.627 nan 8.250 nan 0.000 0.451 93 E N -0.342 119.754 120.200 -0.174 0.000 2.502 93 E HA -0.006 4.350 4.350 0.010 0.000 0.194 93 E C 0.727 177.235 176.600 -0.154 0.000 1.062 93 E CA 0.293 56.600 56.400 -0.155 0.000 0.867 93 E CB 0.287 29.897 29.700 -0.149 0.000 0.888 93 E HN 0.477 nan 8.360 nan 0.000 0.510 94 G N 1.155 109.871 108.800 -0.140 0.000 2.143 94 G HA2 -0.269 3.697 3.960 0.010 0.000 0.249 94 G HA3 -0.269 3.697 3.960 0.010 0.000 0.249 94 G C 0.328 175.174 174.900 -0.090 0.000 0.981 94 G CA 0.076 45.102 45.100 -0.123 0.000 0.665 94 G HN 0.165 nan 8.290 nan 0.000 0.528 95 V N 1.008 120.869 119.914 -0.088 0.000 2.555 95 V HA 0.354 4.480 4.120 0.010 0.000 0.286 95 V C 1.778 177.863 176.094 -0.015 0.000 1.044 95 V CA 0.486 62.760 62.300 -0.043 0.000 1.026 95 V CB 1.522 33.303 31.823 -0.069 0.000 0.981 95 V HN 0.941 nan 8.190 nan 0.000 0.480 96 V N 2.079 122.015 119.914 0.038 0.000 3.635 96 V HA 0.388 4.514 4.120 0.010 0.000 0.266 96 V C 0.016 176.204 176.094 0.158 0.000 1.316 96 V CA 0.242 62.583 62.300 0.067 0.000 1.060 96 V CB -0.236 31.613 31.823 0.043 0.000 0.820 96 V HN 0.681 nan 8.190 nan 0.000 0.447 97 Y N 0.056 120.369 120.300 0.023 0.000 2.401 97 Y HA 0.743 5.299 4.550 0.010 0.000 0.330 97 Y C -1.355 174.582 175.900 0.060 0.000 1.071 97 Y CA -1.176 56.947 58.100 0.038 0.000 1.049 97 Y CB 2.133 40.607 38.460 0.023 0.000 1.239 97 Y HN -0.005 nan 8.280 nan 0.000 0.437 98 V N 6.111 125.624 119.914 -0.669 0.000 2.808 98 V HA 0.537 4.663 4.120 0.010 0.000 0.308 98 V C -1.556 174.199 176.094 -0.564 0.000 1.099 98 V CA -0.458 61.567 62.300 -0.458 0.000 0.920 98 V CB 2.157 33.959 31.823 -0.035 0.000 1.014 98 V HN 0.864 nan 8.190 nan 0.000 0.425 99 E N 4.315 124.294 120.200 -0.369 0.000 2.134 99 E HA 0.517 4.873 4.350 0.010 0.000 0.278 99 E C -1.142 175.427 176.600 -0.052 0.000 0.959 99 E CA -0.387 55.913 56.400 -0.167 0.000 0.783 99 E CB 2.316 31.969 29.700 -0.078 0.000 1.095 99 E HN 0.521 nan 8.360 nan 0.000 0.399 100 V N 4.685 124.559 119.914 -0.066 0.000 2.459 100 V HA 0.495 4.621 4.120 0.010 0.000 0.295 100 V C -0.602 175.448 176.094 -0.074 0.000 1.029 100 V CA -0.549 61.656 62.300 -0.159 0.000 0.874 100 V CB 1.193 32.658 31.823 -0.596 0.000 0.985 100 V HN 0.697 nan 8.190 nan 0.000 0.438 101 R N 5.435 125.888 120.500 -0.078 0.000 2.832 101 R HA 0.836 5.182 4.340 0.010 0.000 0.271 101 R C -1.614 174.766 176.300 0.133 0.000 0.996 101 R CA -0.611 55.458 56.100 -0.053 0.000 0.977 101 R CB 1.936 32.108 30.300 -0.212 0.000 1.168 101 R HN 0.805 nan 8.270 nan 0.000 0.482 102 Y N -2.727 117.563 120.300 -0.016 0.000 2.702 102 Y HA 0.399 4.955 4.550 0.009 0.000 0.336 102 Y C -1.413 174.542 175.900 0.092 0.000 1.203 102 Y CA -1.282 56.862 58.100 0.074 0.000 1.072 102 Y CB 1.141 39.625 38.460 0.041 0.000 1.327 102 Y HN 0.661 nan 8.280 nan 0.000 0.456 103 S N 3.460 119.273 115.700 0.187 0.000 2.439 103 S HA 0.378 4.854 4.470 0.010 0.000 0.282 103 S C -1.753 172.955 174.600 0.180 0.000 1.170 103 S CA -1.436 56.843 58.200 0.132 0.000 1.054 103 S CB 0.697 64.036 63.200 0.232 0.000 0.956 103 S HN 0.592 nan 8.310 nan 0.000 0.490 104 P HA -0.069 nan 4.420 nan 0.000 0.219 104 P C 0.615 177.824 177.300 -0.151 0.000 1.150 104 P CA 1.215 64.339 63.100 0.039 0.000 0.814 104 P CB -0.066 31.563 31.700 -0.119 0.000 0.787 105 H N -0.146 118.776 119.070 -0.247 0.000 2.421 105 H HA 0.002 4.564 4.556 0.010 0.000 0.298 105 H C 1.952 177.086 175.328 -0.323 0.000 1.087 105 H CA 1.011 56.725 56.048 -0.556 0.000 1.330 105 H CB -0.978 27.922 29.762 -1.437 0.000 1.388 105 H HN 0.068 nan 8.280 nan 0.000 0.526 106 L N 0.048 121.302 121.223 0.053 0.000 2.552 106 L HA -0.016 4.330 4.340 0.010 0.000 0.227 106 L C 0.943 178.040 176.870 0.379 0.000 1.146 106 L CA 0.451 55.443 54.840 0.253 0.000 0.858 106 L CB 0.079 42.361 42.059 0.371 0.000 0.969 106 L HN 0.303 nan 8.230 nan 0.000 0.451 107 L N -0.765 120.574 121.223 0.194 0.000 2.766 107 L HA 0.332 4.678 4.340 0.010 0.000 0.242 107 L C 0.934 177.844 176.870 0.066 0.000 1.136 107 L CA -0.385 54.539 54.840 0.140 0.000 0.933 107 L CB 0.277 42.380 42.059 0.074 0.000 1.241 107 L HN 0.080 nan 8.230 nan 0.000 0.522 108 A N 0.726 123.564 122.820 0.030 0.000 2.269 108 A HA 0.440 4.766 4.320 0.010 0.000 0.319 108 A C 0.420 178.019 177.584 0.025 0.000 1.110 108 A CA -0.416 51.608 52.037 -0.022 0.000 0.847 108 A CB 0.307 19.237 19.000 -0.118 0.000 1.161 108 A HN 0.477 nan 8.150 nan 0.000 0.497 109 N N -0.793 117.915 118.700 0.013 0.000 2.305 109 N HA 0.236 4.982 4.740 0.010 0.000 0.248 109 N C -0.606 174.915 175.510 0.018 0.000 1.290 109 N CA 0.051 53.121 53.050 0.034 0.000 0.873 109 N CB 0.837 39.353 38.487 0.048 0.000 1.261 109 N HN 0.397 nan 8.380 nan 0.000 0.504 110 S N 0.760 116.458 115.700 -0.004 0.000 2.543 110 S HA 0.243 4.719 4.470 0.010 0.000 0.271 110 S C -0.811 173.780 174.600 -0.016 0.000 1.148 110 S CA -0.509 57.689 58.200 -0.003 0.000 0.914 110 S CB 0.805 64.002 63.200 -0.005 0.000 1.096 110 S HN 0.235 nan 8.310 nan 0.000 0.471 111 K N 0.473 120.873 120.400 0.001 0.000 3.071 111 K HA -0.154 4.172 4.320 0.010 0.000 0.265 111 K C -0.660 175.944 176.600 0.006 0.000 1.060 111 K CA 0.857 57.147 56.287 0.006 0.000 0.767 111 K CB -2.153 30.343 32.500 -0.006 0.000 1.241 111 K HN 0.662 nan 8.250 nan 0.000 0.486 112 V N 0.685 120.612 119.914 0.021 0.000 2.623 112 V HA 0.552 4.678 4.120 0.010 0.000 0.304 112 V C -1.644 174.536 176.094 0.144 0.000 1.054 112 V CA -0.746 61.579 62.300 0.042 0.000 0.882 112 V CB 2.224 33.998 31.823 -0.082 0.000 1.002 112 V HN 0.293 nan 8.190 nan 0.000 0.424 113 D N 7.713 128.287 120.400 0.291 0.000 2.936 113 D HA 0.575 5.221 4.640 0.010 0.000 0.238 113 D C -2.802 173.706 176.300 0.348 0.000 1.248 113 D CA -1.361 52.789 54.000 0.250 0.000 0.903 113 D CB 3.142 44.032 40.800 0.151 0.000 1.544 113 D HN 0.425 nan 8.370 nan 0.000 0.543 114 P HA 0.203 nan 4.420 nan 0.000 0.275 114 P C -0.128 177.281 177.300 0.183 0.000 1.228 114 P CA -0.634 62.545 63.100 0.131 0.000 0.786 114 P CB 0.573 32.293 31.700 0.034 0.000 0.927 115 M N 4.647 124.305 119.600 0.097 0.000 2.303 115 M HA 0.196 4.683 4.480 0.010 0.000 0.350 115 M C -2.316 173.991 176.300 0.012 0.000 1.518 115 M CA -1.573 53.769 55.300 0.069 0.000 1.070 115 M CB -0.609 32.023 32.600 0.053 0.000 1.910 115 M HN 0.149 nan 8.290 nan 0.000 0.458 116 P HA 0.147 nan 4.420 nan 0.000 0.274 116 P C -1.038 176.127 177.300 -0.224 0.000 1.231 116 P CA 0.240 63.129 63.100 -0.352 0.000 0.790 116 P CB 0.147 31.578 31.700 -0.449 0.000 0.951 117 W N 0.464 121.797 121.300 0.056 0.000 4.551 117 W HA -0.260 4.405 4.660 0.009 0.000 0.343 117 W C 0.158 176.695 176.519 0.030 0.000 1.269 117 W CA 0.443 57.807 57.345 0.031 0.000 0.799 117 W CB -3.260 26.214 29.460 0.023 0.000 2.352 117 W HN 0.543 nan 8.180 nan 0.000 1.462 118 N N -0.858 117.919 118.700 0.129 0.000 2.708 118 N HA -0.261 4.485 4.740 0.010 0.000 0.249 118 N C 0.353 175.928 175.510 0.108 0.000 1.097 118 N CA 1.232 54.341 53.050 0.098 0.000 0.710 118 N CB -0.618 37.923 38.487 0.091 0.000 1.032 118 N HN 0.569 nan 8.380 nan 0.000 0.551 119 Q N 0.106 119.983 119.800 0.127 0.000 2.421 119 Q HA 0.177 4.523 4.340 0.010 0.000 0.255 119 Q C 0.199 176.244 176.000 0.074 0.000 1.013 119 Q CA 0.279 56.150 55.803 0.112 0.000 0.895 119 Q CB 0.644 29.462 28.738 0.132 0.000 1.271 119 Q HN 0.134 nan 8.270 nan 0.000 0.460 120 T N 1.940 116.531 114.554 0.062 0.000 2.907 120 T HA 0.045 4.401 4.350 0.010 0.000 0.298 120 T C -0.055 174.671 174.700 0.043 0.000 1.017 120 T CA -0.466 61.662 62.100 0.046 0.000 1.118 120 T CB 0.690 69.582 68.868 0.039 0.000 0.948 120 T HN 0.467 nan 8.240 nan 0.000 0.531 121 E N 1.490 121.712 120.200 0.036 0.000 2.558 121 E HA 0.300 4.656 4.350 0.010 0.000 0.255 121 E C 0.632 177.247 176.600 0.026 0.000 0.968 121 E CA 0.207 56.626 56.400 0.030 0.000 0.939 121 E CB -0.077 29.638 29.700 0.026 0.000 0.921 121 E HN 0.757 nan 8.360 nan 0.000 0.477 122 G N 3.020 111.834 108.800 0.024 0.000 3.175 122 G HA2 0.222 4.188 3.960 0.010 0.000 0.153 122 G HA3 0.222 4.188 3.960 0.010 0.000 0.153 122 G C -0.469 174.438 174.900 0.012 0.000 1.216 122 G CA 0.056 45.166 45.100 0.018 0.000 0.943 122 G HN 0.667 nan 8.290 nan 0.000 0.611 123 D N -1.232 119.173 120.400 0.008 0.000 2.563 123 D HA 0.148 4.794 4.640 0.010 0.000 0.237 123 D C -0.037 176.261 176.300 -0.003 0.000 1.282 123 D CA -0.219 53.783 54.000 0.003 0.000 0.816 123 D CB 0.389 41.192 40.800 0.006 0.000 1.066 123 D HN 0.149 nan 8.370 nan 0.000 0.501 124 V N 2.306 122.216 119.914 -0.007 0.000 2.320 124 V HA 0.329 4.455 4.120 0.010 0.000 0.265 124 V C 0.917 176.991 176.094 -0.033 0.000 1.048 124 V CA -0.361 61.927 62.300 -0.019 0.000 0.865 124 V CB 0.186 31.996 31.823 -0.022 0.000 1.043 124 V HN 0.379 nan 8.190 nan 0.000 0.474 125 T N 3.366 117.896 114.554 -0.040 0.000 2.788 125 T HA 0.296 4.652 4.350 0.010 0.000 0.287 125 T C -1.678 172.953 174.700 -0.114 0.000 1.007 125 T CA -1.676 60.384 62.100 -0.068 0.000 1.005 125 T CB 1.411 70.250 68.868 -0.048 0.000 1.012 125 T HN 0.323 nan 8.240 nan 0.000 0.530 126 P HA -0.053 nan 4.420 nan 0.000 0.217 126 P C 1.141 178.336 177.300 -0.175 0.000 1.150 126 P CA 1.092 64.002 63.100 -0.317 0.000 0.832 126 P CB -0.054 31.221 31.700 -0.709 0.000 0.787 127 D N -0.517 119.827 120.400 -0.094 0.000 2.104 127 D HA -0.201 4.445 4.640 0.010 0.000 0.194 127 D C 1.493 177.805 176.300 0.019 0.000 0.994 127 D CA 1.432 55.451 54.000 0.031 0.000 0.830 127 D CB -0.578 40.265 40.800 0.071 0.000 0.959 127 D HN -0.008 nan 8.370 nan 0.000 0.452 128 D N -0.368 120.025 120.400 -0.012 0.000 2.123 128 D HA -0.125 4.521 4.640 0.010 0.000 0.196 128 D C 2.332 178.601 176.300 -0.051 0.000 0.992 128 D CA 0.725 54.715 54.000 -0.017 0.000 0.833 128 D CB -0.294 40.494 40.800 -0.020 0.000 0.954 128 D HN 0.194 nan 8.370 nan 0.000 0.455 129 V N 0.972 120.849 119.914 -0.062 0.000 2.287 129 V HA -0.238 3.888 4.120 0.010 0.000 0.248 129 V C 2.742 178.794 176.094 -0.070 0.000 1.053 129 V CA 1.200 63.465 62.300 -0.060 0.000 1.027 129 V CB -0.619 31.191 31.823 -0.020 0.000 0.646 129 V HN 0.055 nan 8.190 nan 0.000 0.447 130 V N 0.641 120.501 119.914 -0.091 0.000 2.287 130 V HA -0.313 3.813 4.120 0.010 0.000 0.248 130 V C 2.382 178.249 176.094 -0.378 0.000 1.053 130 V CA 2.453 64.621 62.300 -0.219 0.000 1.027 130 V CB -0.813 30.741 31.823 -0.448 0.000 0.646 130 V HN 0.660 nan 8.190 nan 0.000 0.447 131 D N 0.100 120.292 120.400 -0.345 0.000 2.104 131 D HA -0.167 4.479 4.640 0.010 0.000 0.194 131 D C 2.010 178.248 176.300 -0.103 0.000 0.994 131 D CA 1.571 55.453 54.000 -0.196 0.000 0.830 131 D CB -0.201 40.596 40.800 -0.005 0.000 0.959 131 D HN 0.395 nan 8.370 nan 0.000 0.452 132 L N -0.433 120.737 121.223 -0.089 0.000 2.027 132 L HA -0.125 4.221 4.340 0.010 0.000 0.206 132 L C 2.688 179.508 176.870 -0.083 0.000 1.074 132 L CA 0.596 55.395 54.840 -0.067 0.000 0.745 132 L CB -0.403 41.614 42.059 -0.070 0.000 0.898 132 L HN 0.010 nan 8.230 nan 0.000 0.433 133 V N 0.246 120.077 119.914 -0.138 0.000 2.287 133 V HA -0.327 3.799 4.120 0.010 0.000 0.248 133 V C 2.064 178.111 176.094 -0.079 0.000 1.053 133 V CA 2.282 64.481 62.300 -0.169 0.000 1.027 133 V CB -0.875 30.747 31.823 -0.336 0.000 0.646 133 V HN 0.512 nan 8.190 nan 0.000 0.447 134 N N -0.337 118.317 118.700 -0.077 0.000 2.061 134 N HA -0.278 4.468 4.740 0.010 0.000 0.193 134 N C 1.961 177.481 175.510 0.018 0.000 1.030 134 N CA 1.637 54.670 53.050 -0.028 0.000 0.856 134 N CB -0.204 38.249 38.487 -0.057 0.000 1.023 134 N HN 0.590 nan 8.380 nan 0.000 0.424 135 Q N -0.039 119.768 119.800 0.011 0.000 2.061 135 Q HA -0.130 4.216 4.340 0.010 0.000 0.204 135 Q C 2.381 178.425 176.000 0.073 0.000 0.984 135 Q CA 1.515 57.341 55.803 0.039 0.000 0.846 135 Q CB -0.282 28.471 28.738 0.025 0.000 0.902 135 Q HN 0.466 nan 8.270 nan 0.000 0.421 136 G N 0.669 109.513 108.800 0.072 0.000 2.402 136 G HA2 -0.197 3.769 3.960 0.010 0.000 0.216 136 G HA3 -0.197 3.769 3.960 0.010 0.000 0.216 136 G C 1.407 176.423 174.900 0.194 0.000 1.162 136 G CA 0.454 45.645 45.100 0.152 0.000 0.777 136 G HN 0.157 nan 8.290 nan 0.000 0.539 137 L N -0.162 121.132 121.223 0.118 0.000 2.046 137 L HA -0.148 4.198 4.340 0.010 0.000 0.208 137 L C 3.149 180.101 176.870 0.137 0.000 1.077 137 L CA 1.321 56.236 54.840 0.125 0.000 0.747 137 L CB -0.528 41.579 42.059 0.080 0.000 0.896 137 L HN 0.285 nan 8.230 nan 0.000 0.432 138 Q N -0.194 119.677 119.800 0.118 0.000 2.084 138 Q HA -0.217 4.129 4.340 0.010 0.000 0.202 138 Q C 2.134 178.212 176.000 0.130 0.000 0.978 138 Q CA 1.451 57.321 55.803 0.112 0.000 0.844 138 Q CB -0.045 28.746 28.738 0.089 0.000 0.898 138 Q HN 0.528 nan 8.270 nan 0.000 0.426 139 E N -0.139 120.161 120.200 0.167 0.000 2.077 139 E HA -0.158 4.198 4.350 0.010 0.000 0.193 139 E C 2.033 178.809 176.600 0.292 0.000 0.989 139 E CA 0.896 57.423 56.400 0.212 0.000 0.800 139 E CB -0.193 29.643 29.700 0.227 0.000 0.746 139 E HN 0.464 nan 8.360 nan 0.000 0.452 140 G N 1.331 110.320 108.800 0.314 0.000 2.421 140 G HA2 -0.295 3.671 3.960 0.010 0.000 0.216 140 G HA3 -0.295 3.671 3.960 0.010 0.000 0.216 140 G C 1.311 176.338 174.900 0.211 0.000 1.171 140 G CA 0.674 45.892 45.100 0.196 0.000 0.775 140 G HN 0.204 nan 8.290 nan 0.000 0.543 141 E N -0.109 120.187 120.200 0.160 0.000 2.085 141 E HA -0.177 4.179 4.350 0.010 0.000 0.194 141 E C 2.761 179.411 176.600 0.084 0.000 0.994 141 E CA 1.056 57.535 56.400 0.130 0.000 0.801 141 E CB -0.060 29.708 29.700 0.114 0.000 0.743 141 E HN 0.294 nan 8.360 nan 0.000 0.453 142 Q N -0.156 119.680 119.800 0.059 0.000 2.084 142 Q HA -0.092 4.254 4.340 0.010 0.000 0.202 142 Q C 2.079 178.037 176.000 -0.070 0.000 0.978 142 Q CA 1.409 57.219 55.803 0.012 0.000 0.844 142 Q CB -0.361 28.391 28.738 0.022 0.000 0.898 142 Q HN 0.267 nan 8.270 nan 0.000 0.426 143 A N -0.797 121.924 122.820 -0.165 0.000 1.968 143 A HA -0.053 4.273 4.320 0.010 0.000 0.217 143 A C 1.286 178.447 177.584 -0.704 0.000 1.169 143 A CA 0.996 52.726 52.037 -0.511 0.000 0.638 143 A CB -0.252 18.282 19.000 -0.776 0.000 0.812 143 A HN 0.297 nan 8.150 nan 0.000 0.446 144 F N -1.646 118.297 119.950 -0.012 0.000 2.728 144 F HA 0.388 4.922 4.527 0.012 0.000 0.314 144 F C 1.662 177.449 175.800 -0.021 0.000 1.094 144 F CA 0.062 58.040 58.000 -0.036 0.000 1.217 144 F CB 0.139 39.085 39.000 -0.089 0.000 1.056 144 F HN 0.288 nan 8.300 nan 0.000 0.577 145 G N 2.288 111.150 108.800 0.104 0.000 2.221 145 G HA2 -0.303 3.663 3.960 0.010 0.000 0.265 145 G HA3 -0.303 3.663 3.960 0.010 0.000 0.265 145 G C 0.119 175.071 174.900 0.085 0.000 1.041 145 G CA 0.576 45.720 45.100 0.074 0.000 0.807 145 G HN 0.536 nan 8.290 nan 0.000 0.502 146 I N -3.727 116.909 120.570 0.110 0.000 2.846 146 I HA 0.863 5.039 4.170 0.010 0.000 0.307 146 I C -0.197 175.993 176.117 0.122 0.000 1.053 146 I CA -1.742 59.616 61.300 0.098 0.000 1.050 146 I CB 1.974 40.012 38.000 0.064 0.000 1.239 146 I HN -0.003 nan 8.210 nan 0.000 0.439 147 K N 3.571 124.069 120.400 0.163 0.000 2.183 147 K HA 0.696 5.022 4.320 0.010 0.000 0.274 147 K C -1.607 175.119 176.600 0.210 0.000 1.009 147 K CA -0.559 55.865 56.287 0.228 0.000 0.888 147 K CB 1.553 34.243 32.500 0.316 0.000 1.078 147 K HN 0.632 nan 8.250 nan 0.000 0.459 148 V N 5.197 125.209 119.914 0.163 0.000 2.623 148 V HA 0.522 4.648 4.120 0.010 0.000 0.304 148 V C -0.545 175.611 176.094 0.103 0.000 1.054 148 V CA -1.000 61.346 62.300 0.077 0.000 0.882 148 V CB 1.664 33.559 31.823 0.120 0.000 1.002 148 V HN 0.805 nan 8.190 nan 0.000 0.424 149 R N 1.957 122.482 120.500 0.041 0.000 2.912 149 R HA 0.827 5.173 4.340 0.010 0.000 0.262 149 R C -0.450 175.884 176.300 0.055 0.000 1.057 149 R CA -0.642 55.521 56.100 0.104 0.000 0.981 149 R CB 2.306 32.734 30.300 0.214 0.000 1.201 149 R HN 0.850 nan 8.270 nan 0.000 0.484 150 S N -0.118 115.632 115.700 0.084 0.000 2.600 150 S HA 0.743 5.219 4.470 0.010 0.000 0.300 150 S C -0.167 174.465 174.600 0.053 0.000 1.087 150 S CA -0.795 57.448 58.200 0.071 0.000 0.965 150 S CB 1.580 64.859 63.200 0.133 0.000 1.089 150 S HN 0.453 nan 8.310 nan 0.000 0.496 151 I N 1.364 121.932 120.570 -0.003 0.000 2.533 151 I HA 0.368 4.544 4.170 0.010 0.000 0.290 151 I C -1.129 174.876 176.117 -0.186 0.000 1.056 151 I CA -0.844 60.436 61.300 -0.034 0.000 1.057 151 I CB 1.914 39.925 38.000 0.017 0.000 1.240 151 I HN 0.505 nan 8.210 nan 0.000 0.423 152 L N 5.061 126.167 121.223 -0.195 0.000 2.295 152 L HA 0.472 4.818 4.340 0.010 0.000 0.285 152 L C -0.741 176.045 176.870 -0.139 0.000 1.035 152 L CA -0.634 54.025 54.840 -0.303 0.000 0.806 152 L CB 1.603 43.515 42.059 -0.245 0.000 1.214 152 L HN 0.588 nan 8.230 nan 0.000 0.426 153 C N 2.147 121.381 119.300 -0.110 0.000 2.285 153 C HA 0.347 4.814 4.460 0.010 0.000 0.335 153 C C 0.818 175.870 174.990 0.103 0.000 1.267 153 C CA -1.035 58.004 59.018 0.035 0.000 1.762 153 C CB -0.059 27.731 27.740 0.084 0.000 2.365 153 C HN 0.825 nan 8.230 nan 0.000 0.527 154 C N 4.913 124.292 119.300 0.131 0.000 2.700 154 C HA 0.337 4.803 4.460 0.010 0.000 0.397 154 C C 0.456 175.532 174.990 0.143 0.000 1.301 154 C CA -0.239 58.886 59.018 0.179 0.000 2.219 154 C CB -0.264 27.607 27.740 0.217 0.000 2.699 154 C HN 0.724 nan 8.230 nan 0.000 0.669 155 M N 2.375 122.066 119.600 0.151 0.000 2.253 155 M HA 0.317 4.803 4.480 0.010 0.000 0.314 155 M C 1.095 177.419 176.300 0.040 0.000 1.019 155 M CA -0.411 54.931 55.300 0.069 0.000 0.932 155 M CB 1.420 34.033 32.600 0.022 0.000 1.606 155 M HN 0.700 nan 8.290 nan 0.000 0.430 156 R N 1.614 122.150 120.500 0.060 0.000 2.113 156 R HA -0.184 4.162 4.340 0.010 0.000 0.244 156 R C 1.683 178.191 176.300 0.348 0.000 1.142 156 R CA 1.908 58.078 56.100 0.116 0.000 0.953 156 R CB -0.607 29.741 30.300 0.081 0.000 0.860 156 R HN 0.762 nan 8.270 nan 0.000 0.438 157 H N -0.828 118.319 119.070 0.128 0.000 2.555 157 H HA 0.034 4.596 4.556 0.010 0.000 0.269 157 H C 0.199 175.462 175.328 -0.108 0.000 0.988 157 H CA 0.534 56.615 56.048 0.054 0.000 1.178 157 H CB 0.135 29.865 29.762 -0.053 0.000 1.373 157 H HN 0.035 nan 8.280 nan 0.000 0.588 158 Q N 1.560 120.996 119.800 -0.606 0.000 2.928 158 Q HA 0.247 4.594 4.340 0.010 0.000 0.353 158 Q C -2.080 173.606 176.000 -0.523 0.000 0.870 158 Q CA -2.011 53.285 55.803 -0.845 0.000 0.963 158 Q CB 1.231 28.974 28.738 -1.658 0.000 1.419 158 Q HN 0.166 nan 8.270 nan 0.000 0.396 159 P HA -0.134 nan 4.420 nan 0.000 0.228 159 P C 0.735 177.850 177.300 -0.308 0.000 1.151 159 P CA 0.954 63.734 63.100 -0.533 0.000 0.770 159 P CB 0.269 31.556 31.700 -0.688 0.000 0.786 160 S N -2.807 112.692 115.700 -0.336 0.000 2.555 160 S HA -0.076 4.400 4.470 0.010 0.000 0.230 160 S C 1.384 175.986 174.600 0.003 0.000 0.978 160 S CA 0.136 58.223 58.200 -0.188 0.000 0.934 160 S CB -1.011 62.060 63.200 -0.216 0.000 0.766 160 S HN 0.114 nan 8.310 nan 0.000 0.533 161 W N 1.815 122.978 121.300 -0.229 0.000 2.996 161 W HA 0.460 5.126 4.660 0.009 0.000 0.270 161 W C 2.261 178.677 176.519 -0.171 0.000 1.280 161 W CA -0.868 56.270 57.345 -0.345 0.000 1.549 161 W CB -1.195 27.830 29.460 -0.725 0.000 1.079 161 W HN 0.294 nan 8.180 nan 0.000 0.629 162 S N 1.154 116.936 115.700 0.137 0.000 2.368 162 S HA -0.140 4.336 4.470 0.010 0.000 0.225 162 S C 1.978 176.643 174.600 0.109 0.000 1.030 162 S CA 1.083 59.382 58.200 0.166 0.000 0.999 162 S CB -0.582 62.772 63.200 0.256 0.000 0.844 162 S HN 0.153 nan 8.310 nan 0.000 0.459 163 L N 1.320 122.591 121.223 0.080 0.000 2.083 163 L HA -0.134 4.212 4.340 0.010 0.000 0.209 163 L C 2.578 179.488 176.870 0.066 0.000 1.083 163 L CA 1.214 56.087 54.840 0.056 0.000 0.752 163 L CB -0.587 41.496 42.059 0.040 0.000 0.899 163 L HN 0.367 nan 8.230 nan 0.000 0.433 164 E N -0.301 119.963 120.200 0.107 0.000 2.077 164 E HA -0.195 4.161 4.350 0.010 0.000 0.193 164 E C 2.288 178.970 176.600 0.136 0.000 0.989 164 E CA 1.367 57.847 56.400 0.134 0.000 0.800 164 E CB -0.119 29.717 29.700 0.227 0.000 0.746 164 E HN 0.280 nan 8.360 nan 0.000 0.452 165 V N 1.731 121.748 119.914 0.172 0.000 2.287 165 V HA -0.275 3.851 4.120 0.010 0.000 0.248 165 V C 2.393 178.505 176.094 0.031 0.000 1.053 165 V CA 1.635 64.006 62.300 0.117 0.000 1.027 165 V CB -0.531 31.361 31.823 0.115 0.000 0.646 165 V HN 0.242 nan 8.190 nan 0.000 0.447 166 L N 0.313 121.539 121.223 0.005 0.000 2.013 166 L HA -0.192 4.154 4.340 0.010 0.000 0.212 166 L C 2.479 179.337 176.870 -0.020 0.000 1.073 166 L CA 2.061 56.876 54.840 -0.042 0.000 0.753 166 L CB -0.896 41.134 42.059 -0.048 0.000 0.890 166 L HN 0.288 nan 8.230 nan 0.000 0.432 167 E N -0.277 119.926 120.200 0.005 0.000 2.106 167 E HA -0.170 4.186 4.350 0.010 0.000 0.192 167 E C 2.337 178.942 176.600 0.009 0.000 0.984 167 E CA 1.462 57.862 56.400 0.000 0.000 0.806 167 E CB -0.427 29.278 29.700 0.008 0.000 0.750 167 E HN 0.555 nan 8.360 nan 0.000 0.458 168 L N -0.036 121.216 121.223 0.049 0.000 2.131 168 L HA -0.187 4.159 4.340 0.010 0.000 0.210 168 L C 2.614 179.574 176.870 0.149 0.000 1.092 168 L CA 0.757 55.674 54.840 0.129 0.000 0.759 168 L CB -0.379 41.754 42.059 0.123 0.000 0.903 168 L HN 0.167 nan 8.230 nan 0.000 0.435 169 C N -0.090 119.242 119.300 0.053 0.000 2.440 169 C HA -0.132 4.334 4.460 0.010 0.000 0.278 169 C C 2.805 177.806 174.990 0.018 0.000 1.295 169 C CA 0.665 59.701 59.018 0.029 0.000 1.738 169 C CB -0.610 27.107 27.740 -0.040 0.000 1.987 169 C HN 0.436 nan 8.230 nan 0.000 0.492 170 K N 0.970 121.361 120.400 -0.016 0.000 2.025 170 K HA -0.172 4.154 4.320 0.010 0.000 0.207 170 K C 2.171 178.733 176.600 -0.063 0.000 1.049 170 K CA 1.234 57.497 56.287 -0.040 0.000 0.933 170 K CB -0.246 32.224 32.500 -0.050 0.000 0.714 170 K HN 0.446 nan 8.250 nan 0.000 0.438 171 K N 0.256 120.591 120.400 -0.108 0.000 2.097 171 K HA -0.160 4.166 4.320 0.010 0.000 0.206 171 K C 0.711 177.081 176.600 -0.382 0.000 1.049 171 K CA 1.469 57.585 56.287 -0.286 0.000 0.933 171 K CB 0.060 32.306 32.500 -0.424 0.000 0.717 171 K HN 0.137 nan 8.250 nan 0.000 0.442 172 Y N 0.788 121.086 120.300 -0.004 0.000 2.658 172 Y HA 0.212 4.768 4.550 0.011 0.000 0.276 172 Y C -0.118 175.791 175.900 0.016 0.000 1.167 172 Y CA -0.956 57.151 58.100 0.010 0.000 1.230 172 Y CB -0.018 38.452 38.460 0.016 0.000 1.144 172 Y HN 0.017 nan 8.280 nan 0.000 0.529 173 N N 2.227 120.982 118.700 0.093 0.000 2.374 173 N HA -0.111 4.635 4.740 0.010 0.000 0.269 173 N C 0.537 176.099 175.510 0.087 0.000 1.310 173 N CA 1.111 54.203 53.050 0.070 0.000 0.877 173 N CB 0.333 38.832 38.487 0.019 0.000 1.096 173 N HN 0.388 nan 8.380 nan 0.000 0.484 174 Q N 0.653 120.517 119.800 0.107 0.000 2.305 174 Q HA -0.247 4.099 4.340 0.010 0.000 0.203 174 Q C -0.761 175.310 176.000 0.119 0.000 0.663 174 Q CA 1.275 57.147 55.803 0.114 0.000 1.389 174 Q CB -1.340 27.456 28.738 0.096 0.000 1.566 174 Q HN 0.738 nan 8.270 nan 0.000 0.755 175 K N 0.174 120.656 120.400 0.136 0.000 3.098 175 K HA 0.235 4.562 4.320 0.010 0.000 0.170 175 K C 0.401 177.112 176.600 0.184 0.000 1.106 175 K CA 0.490 56.865 56.287 0.145 0.000 0.864 175 K CB 0.774 33.355 32.500 0.135 0.000 1.047 175 K HN 0.217 nan 8.250 nan 0.000 0.609 176 T N -3.479 111.154 114.554 0.131 0.000 3.132 176 T HA 0.168 4.524 4.350 0.010 0.000 0.274 176 T C 0.427 175.200 174.700 0.122 0.000 1.011 176 T CA -0.223 61.947 62.100 0.118 0.000 0.899 176 T CB 0.179 69.104 68.868 0.096 0.000 1.089 176 T HN -0.074 nan 8.240 nan 0.000 0.543 177 V N 3.332 123.321 119.914 0.126 0.000 2.432 177 V HA 0.286 4.412 4.120 0.010 0.000 0.271 177 V C 1.480 177.638 176.094 0.108 0.000 1.046 177 V CA -0.252 62.109 62.300 0.100 0.000 0.945 177 V CB 1.142 33.018 31.823 0.089 0.000 0.992 177 V HN 0.475 nan 8.190 nan 0.000 0.471 178 V N 1.811 121.798 119.914 0.122 0.000 3.645 178 V HA 0.804 4.930 4.120 0.010 0.000 0.275 178 V C 0.525 176.672 176.094 0.088 0.000 1.356 178 V CA 0.689 63.087 62.300 0.164 0.000 1.051 178 V CB 0.043 32.026 31.823 0.267 0.000 0.828 178 V HN 0.942 nan 8.190 nan 0.000 0.441 179 A N 0.202 123.033 122.820 0.018 0.000 2.586 179 A HA 0.802 5.128 4.320 0.010 0.000 0.290 179 A C -1.172 176.359 177.584 -0.087 0.000 1.086 179 A CA -0.450 51.511 52.037 -0.127 0.000 0.665 179 A CB 1.708 20.568 19.000 -0.234 0.000 1.279 179 A HN 0.342 nan 8.150 nan 0.000 0.423 180 M N 0.900 120.416 119.600 -0.140 0.000 2.508 180 M HA 0.625 5.111 4.480 0.010 0.000 0.327 180 M C -1.316 174.984 176.300 0.000 0.000 1.160 180 M CA -0.338 54.888 55.300 -0.123 0.000 0.980 180 M CB 1.743 34.172 32.600 -0.286 0.000 1.693 180 M HN 0.878 nan 8.290 nan 0.000 0.452 181 D N 2.399 122.847 120.400 0.080 0.000 2.493 181 D HA 0.616 5.262 4.640 0.010 0.000 0.239 181 D C -2.062 174.405 176.300 0.277 0.000 1.049 181 D CA -0.455 53.678 54.000 0.221 0.000 1.008 181 D CB 1.937 42.835 40.800 0.164 0.000 1.398 181 D HN 0.500 nan 8.370 nan 0.000 0.513 182 L N 1.710 123.114 121.223 0.302 0.000 2.372 182 L HA 0.845 5.191 4.340 0.010 0.000 0.273 182 L C -1.131 175.821 176.870 0.138 0.000 0.989 182 L CA -0.285 54.651 54.840 0.160 0.000 0.841 182 L CB 0.660 42.732 42.059 0.023 0.000 1.225 182 L HN 0.543 nan 8.230 nan 0.000 0.414 183 A N 2.921 125.761 122.820 0.034 0.000 2.464 183 A HA 1.049 5.375 4.320 0.010 0.000 0.268 183 A C 0.421 177.971 177.584 -0.056 0.000 1.244 183 A CA -0.114 51.828 52.037 -0.158 0.000 0.871 183 A CB 0.661 19.595 19.000 -0.110 0.000 1.400 183 A HN 1.838 nan 8.150 nan 0.000 0.455 184 G N -0.596 108.168 108.800 -0.061 0.000 2.482 184 G HA2 0.067 4.033 3.960 0.010 0.000 0.214 184 G HA3 0.067 4.033 3.960 0.010 0.000 0.214 184 G C -0.744 174.178 174.900 0.037 0.000 1.271 184 G CA 0.215 45.337 45.100 0.037 0.000 0.944 184 G HN 1.218 nan 8.290 nan 0.000 0.568 185 D N 0.738 121.174 120.400 0.060 0.000 2.393 185 D HA 0.344 4.990 4.640 0.010 0.000 0.232 185 D C 1.361 177.683 176.300 0.038 0.000 1.192 185 D CA 0.142 54.170 54.000 0.047 0.000 0.882 185 D CB 0.862 41.680 40.800 0.030 0.000 1.038 185 D HN 0.504 nan 8.370 nan 0.000 0.499 186 E N 1.567 121.789 120.200 0.037 0.000 2.160 186 E HA -0.191 4.165 4.350 0.010 0.000 0.195 186 E C 1.296 177.895 176.600 -0.002 0.000 0.991 186 E CA 1.358 57.772 56.400 0.023 0.000 0.810 186 E CB 0.340 30.074 29.700 0.057 0.000 0.742 186 E HN 0.630 nan 8.360 nan 0.000 0.466 187 T N -1.527 113.031 114.554 0.006 0.000 3.113 187 T HA 0.075 4.431 4.350 0.010 0.000 0.256 187 T C 1.012 175.709 174.700 -0.006 0.000 1.131 187 T CA -0.211 61.886 62.100 -0.004 0.000 1.074 187 T CB -0.304 68.564 68.868 -0.000 0.000 0.944 187 T HN -0.008 nan 8.240 nan 0.000 0.516 188 I N 2.823 123.396 120.570 0.005 0.000 2.828 188 I HA 0.044 4.220 4.170 0.010 0.000 0.292 188 I C 0.653 176.759 176.117 -0.019 0.000 1.206 188 I CA -0.075 61.244 61.300 0.031 0.000 1.420 188 I CB 0.180 38.241 38.000 0.102 0.000 1.368 188 I HN 0.211 nan 8.210 nan 0.000 0.556 189 E N 5.550 125.762 120.200 0.019 0.000 2.417 189 E HA 0.188 4.544 4.350 0.010 0.000 0.261 189 E C 1.035 177.619 176.600 -0.027 0.000 1.000 189 E CA 0.996 57.395 56.400 -0.003 0.000 0.919 189 E CB 0.417 30.132 29.700 0.025 0.000 0.955 189 E HN 0.732 nan 8.360 nan 0.000 0.455 190 G N 3.299 112.040 108.800 -0.099 0.000 2.166 190 G HA2 -0.378 3.588 3.960 0.010 0.000 0.260 190 G HA3 -0.378 3.588 3.960 0.010 0.000 0.260 190 G C 1.075 175.663 174.900 -0.519 0.000 0.986 190 G CA 1.132 46.142 45.100 -0.150 0.000 0.683 190 G HN 0.814 nan 8.290 nan 0.000 0.527 191 S N -0.422 114.818 115.700 -0.766 0.000 2.399 191 S HA -0.045 4.431 4.470 0.010 0.000 0.231 191 S C 2.250 176.384 174.600 -0.778 0.000 1.022 191 S CA 1.887 59.196 58.200 -1.484 0.000 0.983 191 S CB -0.338 62.429 63.200 -0.722 0.000 0.803 191 S HN 0.681 nan 8.310 nan 0.000 0.480 192 S N 1.565 117.030 115.700 -0.392 0.000 2.469 192 S HA 0.123 4.599 4.470 0.010 0.000 0.238 192 S C 1.216 175.739 174.600 -0.128 0.000 0.998 192 S CA 0.779 58.850 58.200 -0.215 0.000 0.957 192 S CB -0.282 62.823 63.200 -0.158 0.000 0.764 192 S HN 0.367 nan 8.310 nan 0.000 0.514 193 L N -0.001 121.125 121.223 -0.162 0.000 2.616 193 L HA 0.366 4.712 4.340 0.010 0.000 0.229 193 L C -0.178 176.765 176.870 0.122 0.000 1.110 193 L CA -0.059 54.770 54.840 -0.018 0.000 0.884 193 L CB -1.383 40.671 42.059 -0.008 0.000 1.115 193 L HN 0.169 nan 8.230 nan 0.000 0.481 194 F N 2.177 122.153 119.950 0.043 0.000 2.623 194 F HA 0.085 4.618 4.527 0.010 0.000 0.383 194 F C -0.756 175.011 175.800 -0.055 0.000 1.077 194 F CA -2.054 55.923 58.000 -0.038 0.000 1.268 194 F CB -0.435 38.485 39.000 -0.134 0.000 1.053 194 F HN -0.030 nan 8.300 nan 0.000 0.571 195 P HA -0.116 nan 4.420 nan 0.000 0.216 195 P C 1.750 179.072 177.300 0.037 0.000 1.150 195 P CA 1.850 64.986 63.100 0.060 0.000 0.837 195 P CB 0.106 31.817 31.700 0.019 0.000 0.786 196 G N -0.698 108.077 108.800 -0.042 0.000 2.446 196 G HA2 -0.287 3.679 3.960 0.010 0.000 0.217 196 G HA3 -0.287 3.679 3.960 0.010 0.000 0.217 196 G C 1.211 176.135 174.900 0.040 0.000 1.168 196 G CA 1.087 46.146 45.100 -0.069 0.000 0.771 196 G HN 0.357 nan 8.290 nan 0.000 0.551 197 H N -0.497 118.670 119.070 0.162 0.000 2.326 197 H HA -0.018 4.544 4.556 0.011 0.000 0.301 197 H C 2.806 178.270 175.328 0.228 0.000 1.081 197 H CA 0.828 56.999 56.048 0.206 0.000 1.334 197 H CB -0.021 29.827 29.762 0.143 0.000 1.385 197 H HN 0.202 nan 8.280 nan 0.000 0.504 198 V N 1.248 121.314 119.914 0.254 0.000 2.287 198 V HA -0.270 3.856 4.120 0.010 0.000 0.248 198 V C 2.013 178.210 176.094 0.170 0.000 1.053 198 V CA 2.091 64.496 62.300 0.176 0.000 1.027 198 V CB -0.456 31.431 31.823 0.106 0.000 0.646 198 V HN 0.475 nan 8.190 nan 0.000 0.447 199 E N 0.118 120.395 120.200 0.129 0.000 2.106 199 E HA -0.149 4.207 4.350 0.010 0.000 0.192 199 E C 2.334 178.989 176.600 0.091 0.000 0.984 199 E CA 1.196 57.649 56.400 0.088 0.000 0.806 199 E CB -0.341 29.392 29.700 0.054 0.000 0.750 199 E HN 0.612 nan 8.360 nan 0.000 0.458 200 A N 0.593 123.488 122.820 0.125 0.000 1.877 200 A HA -0.193 4.133 4.320 0.010 0.000 0.216 200 A C 1.844 179.421 177.584 -0.013 0.000 1.186 200 A CA 1.284 53.355 52.037 0.057 0.000 0.620 200 A CB -0.807 18.242 19.000 0.082 0.000 0.822 200 A HN 0.258 nan 8.150 nan 0.000 0.443 201 Y N 0.331 120.660 120.300 0.047 0.000 2.242 201 Y HA -0.146 4.410 4.550 0.010 0.000 0.291 201 Y C 2.496 178.402 175.900 0.009 0.000 1.137 201 Y CA 1.693 59.808 58.100 0.025 0.000 1.181 201 Y CB -0.247 38.233 38.460 0.033 0.000 0.989 201 Y HN 0.446 nan 8.280 nan 0.000 0.527 202 E N -0.735 119.554 120.200 0.149 0.000 2.077 202 E HA -0.170 4.186 4.350 0.010 0.000 0.193 202 E C 2.546 179.162 176.600 0.027 0.000 0.989 202 E CA 0.940 57.386 56.400 0.076 0.000 0.800 202 E CB -0.521 29.218 29.700 0.066 0.000 0.746 202 E HN 0.554 nan 8.360 nan 0.000 0.452 203 G N 1.356 110.162 108.800 0.011 0.000 2.440 203 G HA2 -0.283 3.683 3.960 0.010 0.000 0.218 203 G HA3 -0.283 3.683 3.960 0.010 0.000 0.218 203 G C 1.706 176.572 174.900 -0.057 0.000 1.154 203 G CA 0.940 46.027 45.100 -0.022 0.000 0.767 203 G HN 0.347 nan 8.290 nan 0.000 0.552 204 A N 0.187 122.952 122.820 -0.092 0.000 1.883 204 A HA 0.015 4.341 4.320 0.010 0.000 0.217 204 A C 2.631 180.152 177.584 -0.104 0.000 1.186 204 A CA 1.990 53.944 52.037 -0.139 0.000 0.624 204 A CB -0.745 18.113 19.000 -0.237 0.000 0.822 204 A HN 0.278 nan 8.150 nan 0.000 0.444 205 V N 0.358 120.242 119.914 -0.050 0.000 2.287 205 V HA -0.301 3.825 4.120 0.010 0.000 0.248 205 V C 2.487 178.553 176.094 -0.048 0.000 1.053 205 V CA 2.391 64.668 62.300 -0.037 0.000 1.027 205 V CB -0.713 31.113 31.823 0.005 0.000 0.646 205 V HN 0.539 nan 8.190 nan 0.000 0.447 206 K N 0.186 120.564 120.400 -0.036 0.000 2.057 206 K HA -0.131 4.195 4.320 0.010 0.000 0.207 206 K C 1.515 178.086 176.600 -0.048 0.000 1.049 206 K CA 1.428 57.695 56.287 -0.033 0.000 0.931 206 K CB -0.255 32.232 32.500 -0.023 0.000 0.714 206 K HN 0.456 nan 8.250 nan 0.000 0.440 207 N N -0.196 118.465 118.700 -0.064 0.000 2.230 207 N HA 0.021 4.767 4.740 0.010 0.000 0.202 207 N C 0.341 175.790 175.510 -0.101 0.000 1.119 207 N CA 0.584 53.591 53.050 -0.072 0.000 0.851 207 N CB 1.260 39.706 38.487 -0.068 0.000 0.990 207 N HN 0.320 nan 8.380 nan 0.000 0.497 208 G N 1.489 110.213 108.800 -0.126 0.000 2.246 208 G HA2 -0.235 3.732 3.960 0.010 0.000 0.273 208 G HA3 -0.235 3.732 3.960 0.010 0.000 0.273 208 G C -0.110 174.623 174.900 -0.277 0.000 1.055 208 G CA -0.204 44.782 45.100 -0.190 0.000 0.851 208 G HN 0.205 nan 8.290 nan 0.000 0.500 209 I N 0.994 121.417 120.570 -0.245 0.000 2.325 209 I HA 0.280 4.456 4.170 0.010 0.000 0.291 209 I C 1.119 177.026 176.117 -0.350 0.000 1.019 209 I CA -1.232 59.909 61.300 -0.264 0.000 1.302 209 I CB 0.264 38.152 38.000 -0.187 0.000 1.401 209 I HN 0.166 nan 8.210 nan 0.000 0.485 210 H N 6.108 124.967 119.070 -0.353 0.000 2.852 210 H HA 0.285 4.847 4.556 0.010 0.000 0.362 210 H C -0.103 174.857 175.328 -0.615 0.000 1.122 210 H CA 0.392 56.053 56.048 -0.645 0.000 1.419 210 H CB 0.682 29.642 29.762 -1.336 0.000 1.401 210 H HN 0.385 nan 8.280 nan 0.000 0.609 211 R N 1.081 121.377 120.500 -0.341 0.000 2.532 211 R HA 0.371 4.717 4.340 0.010 0.000 0.297 211 R C -0.919 175.509 176.300 0.214 0.000 0.984 211 R CA -0.627 55.472 56.100 -0.001 0.000 0.884 211 R CB 2.195 32.611 30.300 0.193 0.000 1.182 211 R HN 0.527 nan 8.270 nan 0.000 0.442 212 T N 1.217 115.953 114.554 0.303 0.000 2.916 212 T HA 0.699 5.055 4.350 0.010 0.000 0.292 212 T C -1.365 173.509 174.700 0.291 0.000 1.055 212 T CA -0.588 61.709 62.100 0.328 0.000 1.009 212 T CB 1.542 70.625 68.868 0.358 0.000 1.118 212 T HN 0.207 nan 8.240 nan 0.000 0.497 213 V N 3.478 123.513 119.914 0.202 0.000 2.711 213 V HA 0.332 4.458 4.120 0.010 0.000 0.304 213 V C -1.063 175.153 176.094 0.202 0.000 1.097 213 V CA -0.996 61.405 62.300 0.169 0.000 0.906 213 V CB 1.650 33.469 31.823 -0.007 0.000 1.015 213 V HN 1.001 nan 8.190 nan 0.000 0.427 214 H N 2.928 122.103 119.070 0.174 0.000 2.975 214 H HA 0.638 5.200 4.556 0.009 0.000 0.303 214 H C 0.356 175.775 175.328 0.151 0.000 1.023 214 H CA 1.233 57.431 56.048 0.249 0.000 1.473 214 H CB 0.851 30.798 29.762 0.308 0.000 1.498 214 H HN 1.026 nan 8.280 nan 0.000 0.549 215 A N 1.789 124.752 122.820 0.237 0.000 2.555 215 A HA 0.528 4.854 4.320 0.010 0.000 0.297 215 A C 0.749 178.414 177.584 0.135 0.000 1.060 215 A CA -0.281 51.846 52.037 0.151 0.000 0.710 215 A CB 0.697 19.755 19.000 0.098 0.000 1.282 215 A HN 1.078 nan 8.150 nan 0.000 0.399 216 G N 0.923 109.805 108.800 0.137 0.000 2.143 216 G HA2 -0.264 3.702 3.960 0.010 0.000 0.248 216 G HA3 -0.264 3.702 3.960 0.010 0.000 0.248 216 G C 0.677 175.653 174.900 0.127 0.000 0.991 216 G CA 1.173 46.380 45.100 0.178 0.000 0.689 216 G HN 1.110 nan 8.290 nan 0.000 0.522 217 E N -0.537 119.703 120.200 0.068 0.000 2.014 217 E HA 0.062 4.418 4.350 0.010 0.000 0.190 217 E C 2.510 179.239 176.600 0.215 0.000 0.980 217 E CA 2.088 58.456 56.400 -0.055 0.000 0.807 217 E CB -0.045 29.493 29.700 -0.270 0.000 0.770 217 E HN 0.934 nan 8.360 nan 0.000 0.451 218 V N -2.671 117.343 119.914 0.167 0.000 3.556 218 V HA 0.471 4.597 4.120 0.010 0.000 0.287 218 V C 0.680 176.785 176.094 0.019 0.000 1.422 218 V CA 0.058 62.434 62.300 0.128 0.000 1.038 218 V CB 0.499 32.357 31.823 0.057 0.000 0.850 218 V HN 0.181 nan 8.190 nan 0.000 0.437 219 G N 1.176 110.017 108.800 0.067 0.000 2.488 219 G HA2 0.509 4.475 3.960 0.010 0.000 0.318 219 G HA3 0.509 4.475 3.960 0.010 0.000 0.318 219 G C 0.075 174.965 174.900 -0.016 0.000 1.188 219 G CA 0.237 45.341 45.100 0.006 0.000 0.944 219 G HN 0.664 nan 8.290 nan 0.000 0.495 220 S N 0.593 116.274 115.700 -0.032 0.000 2.580 220 S HA 0.185 4.661 4.470 0.010 0.000 0.266 220 S C -1.268 173.364 174.600 0.054 0.000 1.354 220 S CA -0.559 57.630 58.200 -0.018 0.000 1.008 220 S CB 1.414 64.602 63.200 -0.019 0.000 0.898 220 S HN 0.363 nan 8.310 nan 0.000 0.555 221 P HA -0.100 nan 4.420 nan 0.000 0.221 221 P C 1.097 178.442 177.300 0.075 0.000 1.145 221 P CA 0.962 64.124 63.100 0.103 0.000 0.795 221 P CB -0.015 31.746 31.700 0.102 0.000 0.775 222 E N -0.133 120.094 120.200 0.045 0.000 2.110 222 E HA -0.092 4.264 4.350 0.010 0.000 0.193 222 E C 2.115 178.726 176.600 0.019 0.000 0.988 222 E CA 0.833 57.250 56.400 0.027 0.000 0.804 222 E CB -0.912 28.794 29.700 0.011 0.000 0.745 222 E HN 0.160 nan 8.360 nan 0.000 0.458 223 V N 0.903 120.829 119.914 0.021 0.000 2.427 223 V HA -0.200 3.926 4.120 0.010 0.000 0.248 223 V C 2.557 178.667 176.094 0.026 0.000 1.051 223 V CA 1.198 63.504 62.300 0.010 0.000 1.048 223 V CB -0.541 31.291 31.823 0.016 0.000 0.666 223 V HN 0.060 nan 8.190 nan 0.000 0.456 224 V N 0.160 120.113 119.914 0.065 0.000 2.343 224 V HA -0.273 3.853 4.120 0.010 0.000 0.247 224 V C 2.572 178.699 176.094 0.056 0.000 1.051 224 V CA 2.391 64.741 62.300 0.084 0.000 1.036 224 V CB -0.847 31.066 31.823 0.150 0.000 0.654 224 V HN 0.490 nan 8.190 nan 0.000 0.451 225 R N 0.140 120.672 120.500 0.053 0.000 2.081 225 R HA -0.210 4.136 4.340 0.010 0.000 0.235 225 R C 2.303 178.609 176.300 0.009 0.000 1.131 225 R CA 2.066 58.188 56.100 0.037 0.000 0.960 225 R CB -0.185 30.138 30.300 0.038 0.000 0.856 225 R HN 0.645 nan 8.270 nan 0.000 0.436 226 E N -0.094 120.102 120.200 -0.006 0.000 2.077 226 E HA -0.166 4.190 4.350 0.010 0.000 0.193 226 E C 1.983 178.548 176.600 -0.058 0.000 0.989 226 E CA 1.147 57.527 56.400 -0.034 0.000 0.800 226 E CB -0.137 29.532 29.700 -0.051 0.000 0.746 226 E HN 0.450 nan 8.360 nan 0.000 0.452 227 A N 0.882 123.667 122.820 -0.059 0.000 1.908 227 A HA -0.182 4.144 4.320 0.010 0.000 0.218 227 A C 2.477 180.022 177.584 -0.065 0.000 1.181 227 A CA 1.492 53.475 52.037 -0.091 0.000 0.627 227 A CB -0.625 18.347 19.000 -0.048 0.000 0.818 227 A HN 0.133 nan 8.150 nan 0.000 0.445 228 V N 0.002 119.901 119.914 -0.024 0.000 2.346 228 V HA -0.129 3.997 4.120 0.010 0.000 0.244 228 V C 1.968 178.060 176.094 -0.004 0.000 1.037 228 V CA 2.080 64.374 62.300 -0.008 0.000 1.029 228 V CB -0.601 31.223 31.823 0.002 0.000 0.663 228 V HN 0.479 nan 8.190 nan 0.000 0.454 229 D N -0.442 119.955 120.400 -0.005 0.000 2.216 229 D HA 0.104 4.750 4.640 0.010 0.000 0.208 229 D C 2.002 178.301 176.300 -0.002 0.000 0.960 229 D CA 0.948 54.949 54.000 0.002 0.000 0.861 229 D CB 0.329 41.133 40.800 0.006 0.000 0.985 229 D HN 0.381 nan 8.370 nan 0.000 0.493 230 I N 0.070 120.629 120.570 -0.018 0.000 2.556 230 I HA -0.031 4.145 4.170 0.010 0.000 0.251 230 I C 1.965 178.069 176.117 -0.022 0.000 1.105 230 I CA 0.447 61.737 61.300 -0.017 0.000 1.436 230 I CB 0.242 38.226 38.000 -0.027 0.000 1.139 230 I HN -0.155 nan 8.210 nan 0.000 0.438 231 L N 0.718 121.892 121.223 -0.082 0.000 2.558 231 L HA 0.099 4.445 4.340 0.010 0.000 0.225 231 L C 0.287 177.154 176.870 -0.004 0.000 1.128 231 L CA 0.044 54.794 54.840 -0.150 0.000 0.868 231 L CB -0.095 41.647 42.059 -0.528 0.000 1.006 231 L HN 0.178 nan 8.230 nan 0.000 0.454 232 K N 0.026 120.434 120.400 0.014 0.000 3.035 232 K HA -0.182 4.144 4.320 0.010 0.000 0.262 232 K C 0.431 177.083 176.600 0.087 0.000 1.024 232 K CA 0.680 57.000 56.287 0.055 0.000 0.748 232 K CB -2.709 29.835 32.500 0.073 0.000 1.247 232 K HN 0.286 nan 8.250 nan 0.000 0.482 233 T N 0.131 114.720 114.554 0.058 0.000 2.900 233 T HA 0.108 4.464 4.350 0.010 0.000 0.307 233 T C 1.426 176.192 174.700 0.110 0.000 1.065 233 T CA 0.194 62.359 62.100 0.107 0.000 1.105 233 T CB 0.581 69.486 68.868 0.062 0.000 0.979 233 T HN 0.326 nan 8.240 nan 0.000 0.544 234 E N 2.102 122.409 120.200 0.178 0.000 2.307 234 E HA 0.155 4.511 4.350 0.010 0.000 0.195 234 E C 0.547 177.252 176.600 0.174 0.000 0.975 234 E CA 0.318 56.839 56.400 0.201 0.000 0.878 234 E CB 0.537 30.436 29.700 0.330 0.000 0.845 234 E HN 0.460 nan 8.360 nan 0.000 0.488 235 R N 0.325 120.946 120.500 0.202 0.000 2.808 235 R HA 0.534 4.880 4.340 0.010 0.000 0.272 235 R C -1.232 175.104 176.300 0.060 0.000 0.995 235 R CA -0.763 55.401 56.100 0.107 0.000 0.917 235 R CB 2.507 32.896 30.300 0.149 0.000 1.217 235 R HN -0.171 nan 8.270 nan 0.000 0.471 236 V N 0.994 120.882 119.914 -0.043 0.000 2.384 236 V HA 0.393 4.519 4.120 0.010 0.000 0.287 236 V C 0.368 176.490 176.094 0.046 0.000 1.020 236 V CA -0.724 61.570 62.300 -0.010 0.000 0.850 236 V CB 1.721 33.498 31.823 -0.077 0.000 0.987 236 V HN 0.940 nan 8.190 nan 0.000 0.436 237 G N 3.440 112.269 108.800 0.049 0.000 2.360 237 G HA2 0.457 4.423 3.960 0.010 0.000 0.279 237 G HA3 0.457 4.423 3.960 0.010 0.000 0.279 237 G C 0.415 175.236 174.900 -0.131 0.000 1.189 237 G CA 0.461 45.517 45.100 -0.074 0.000 0.941 237 G HN 0.986 nan 8.290 nan 0.000 0.445 238 H N 2.149 121.082 119.070 -0.228 0.000 4.126 238 H HA -0.311 4.250 4.556 0.009 0.000 0.086 238 H C 2.145 177.157 175.328 -0.527 0.000 0.618 238 H CA 1.843 57.504 56.048 -0.646 0.000 1.248 238 H CB -1.460 27.835 29.762 -0.780 0.000 1.221 238 H HN 1.954 nan 8.280 nan 0.000 0.857 239 G N 0.851 109.544 108.800 -0.178 0.000 2.155 239 G HA2 -0.375 3.591 3.960 0.010 0.000 0.257 239 G HA3 -0.375 3.591 3.960 0.010 0.000 0.257 239 G C 0.574 175.501 174.900 0.044 0.000 0.983 239 G CA 1.338 46.517 45.100 0.132 0.000 0.676 239 G HN 0.531 nan 8.290 nan 0.000 0.528 240 Y N 0.038 120.336 120.300 -0.002 0.000 2.165 240 Y HA -0.104 4.457 4.550 0.018 0.000 0.286 240 Y C 2.579 178.248 175.900 -0.386 0.000 1.155 240 Y CA 1.471 59.362 58.100 -0.348 0.000 1.164 240 Y CB -0.666 37.441 38.460 -0.587 0.000 0.978 240 Y HN 0.548 nan 8.280 nan 0.000 0.513 241 H N -0.903 118.217 119.070 0.083 0.000 2.556 241 H HA 0.037 4.598 4.556 0.009 0.000 0.268 241 H C 1.764 177.113 175.328 0.035 0.000 0.996 241 H CA 1.084 57.153 56.048 0.035 0.000 1.157 241 H CB -0.481 29.305 29.762 0.041 0.000 1.355 241 H HN 0.354 nan 8.280 nan 0.000 0.597 242 T N 1.283 115.924 114.554 0.144 0.000 2.737 242 T HA -0.127 4.230 4.350 0.010 0.000 0.269 242 T C 2.215 176.974 174.700 0.097 0.000 1.040 242 T CA 0.907 63.114 62.100 0.180 0.000 1.142 242 T CB -0.165 68.897 68.868 0.322 0.000 0.861 242 T HN 0.353 nan 8.240 nan 0.000 0.456 243 I N 0.968 121.482 120.570 -0.094 0.000 2.567 243 I HA -0.135 4.041 4.170 0.010 0.000 0.257 243 I C 2.426 178.509 176.117 -0.057 0.000 1.184 243 I CA 1.135 62.288 61.300 -0.246 0.000 1.451 243 I CB -0.448 37.266 38.000 -0.476 0.000 1.089 243 I HN 0.339 nan 8.210 nan 0.000 0.441 244 E N 0.184 120.391 120.200 0.012 0.000 2.265 244 E HA -0.197 4.159 4.350 0.010 0.000 0.196 244 E C 0.678 177.311 176.600 0.054 0.000 0.996 244 E CA 0.645 57.069 56.400 0.039 0.000 0.832 244 E CB 0.017 29.755 29.700 0.063 0.000 0.756 244 E HN 0.273 nan 8.360 nan 0.000 0.491 245 D N 0.515 120.965 120.400 0.083 0.000 2.485 245 D HA 0.011 4.657 4.640 0.010 0.000 0.229 245 D C 0.620 177.001 176.300 0.135 0.000 1.101 245 D CA -0.074 53.982 54.000 0.095 0.000 0.906 245 D CB 0.635 41.493 40.800 0.096 0.000 1.019 245 D HN -0.095 nan 8.370 nan 0.000 0.516 246 E N 2.105 122.377 120.200 0.119 0.000 2.097 246 E HA -0.206 4.150 4.350 0.010 0.000 0.196 246 E C 1.621 178.316 176.600 0.159 0.000 1.000 246 E CA 1.080 57.577 56.400 0.162 0.000 0.804 246 E CB 0.086 29.855 29.700 0.115 0.000 0.740 246 E HN 0.616 nan 8.360 nan 0.000 0.454 247 A N 1.141 124.025 122.820 0.108 0.000 1.898 247 A HA -0.147 4.179 4.320 0.010 0.000 0.216 247 A C 2.239 179.878 177.584 0.091 0.000 1.181 247 A CA 1.133 53.219 52.037 0.081 0.000 0.620 247 A CB -0.558 18.477 19.000 0.059 0.000 0.819 247 A HN 0.228 nan 8.150 nan 0.000 0.442 248 L N -1.477 119.816 121.223 0.117 0.000 1.994 248 L HA -0.165 4.181 4.340 0.010 0.000 0.208 248 L C 2.336 179.319 176.870 0.188 0.000 1.071 248 L CA 2.515 57.436 54.840 0.134 0.000 0.745 248 L CB -0.983 41.161 42.059 0.141 0.000 0.892 248 L HN 0.526 nan 8.230 nan 0.000 0.431 249 Y N 0.685 121.050 120.300 0.107 0.000 2.128 249 Y HA -0.294 4.263 4.550 0.012 0.000 0.284 249 Y C 2.288 178.259 175.900 0.118 0.000 1.154 249 Y CA 2.324 60.504 58.100 0.134 0.000 1.149 249 Y CB -0.750 37.774 38.460 0.107 0.000 0.976 249 Y HN 0.437 nan 8.280 nan 0.000 0.505 250 N N -0.329 118.326 118.700 -0.075 0.000 2.188 250 N HA -0.159 4.587 4.740 0.010 0.000 0.184 250 N C 2.045 177.492 175.510 -0.106 0.000 1.018 250 N CA 0.948 53.893 53.050 -0.175 0.000 0.858 250 N CB -0.284 38.175 38.487 -0.046 0.000 0.989 250 N HN 0.282 nan 8.380 nan 0.000 0.426 251 R N 1.267 121.750 120.500 -0.027 0.000 2.081 251 R HA -0.088 4.258 4.340 0.010 0.000 0.235 251 R C 1.743 178.033 176.300 -0.018 0.000 1.131 251 R CA 1.106 57.200 56.100 -0.010 0.000 0.960 251 R CB -0.264 30.048 30.300 0.020 0.000 0.856 251 R HN 0.268 nan 8.270 nan 0.000 0.436 252 L N 0.590 121.814 121.223 0.001 0.000 2.156 252 L HA -0.115 4.232 4.340 0.010 0.000 0.208 252 L C 2.509 179.365 176.870 -0.023 0.000 1.095 252 L CA 0.648 55.497 54.840 0.014 0.000 0.770 252 L CB -0.334 41.802 42.059 0.128 0.000 0.914 252 L HN 0.242 nan 8.230 nan 0.000 0.439 253 L N 0.086 121.242 121.223 -0.113 0.000 2.017 253 L HA -0.242 4.104 4.340 0.010 0.000 0.208 253 L C 2.721 179.546 176.870 -0.074 0.000 1.073 253 L CA 1.254 56.012 54.840 -0.137 0.000 0.745 253 L CB -0.374 41.493 42.059 -0.319 0.000 0.894 253 L HN 0.194 nan 8.230 nan 0.000 0.432 254 K N 0.755 121.112 120.400 -0.072 0.000 2.063 254 K HA -0.199 4.127 4.320 0.010 0.000 0.208 254 K C 1.665 178.251 176.600 -0.022 0.000 1.048 254 K CA 1.565 57.828 56.287 -0.039 0.000 0.928 254 K CB -0.044 32.436 32.500 -0.032 0.000 0.713 254 K HN 0.302 nan 8.250 nan 0.000 0.442 255 E N -0.010 120.177 120.200 -0.022 0.000 2.489 255 E HA 0.005 4.361 4.350 0.010 0.000 0.193 255 E C -0.338 176.253 176.600 -0.015 0.000 1.057 255 E CA -0.012 56.380 56.400 -0.014 0.000 0.866 255 E CB -0.160 29.532 29.700 -0.013 0.000 0.916 255 E HN 0.402 nan 8.360 nan 0.000 0.500 256 N N 1.110 119.800 118.700 -0.017 0.000 2.747 256 N HA -0.205 4.541 4.740 0.010 0.000 0.249 256 N C -0.227 175.265 175.510 -0.029 0.000 1.107 256 N CA -0.234 52.813 53.050 -0.006 0.000 0.707 256 N CB -0.606 37.887 38.487 0.010 0.000 1.054 256 N HN 0.115 nan 8.380 nan 0.000 0.555 257 M N 1.712 121.256 119.600 -0.093 0.000 2.251 257 M HA 0.003 4.489 4.480 0.010 0.000 0.343 257 M C 0.029 176.147 176.300 -0.303 0.000 1.245 257 M CA 0.544 55.704 55.300 -0.232 0.000 1.061 257 M CB 0.170 32.524 32.600 -0.410 0.000 1.723 257 M HN 0.240 nan 8.290 nan 0.000 0.449 258 H N 4.164 123.034 119.070 -0.332 0.000 2.517 258 H HA 0.472 5.034 4.556 0.011 0.000 0.317 258 H C -1.650 173.451 175.328 -0.378 0.000 1.080 258 H CA -0.225 55.681 56.048 -0.237 0.000 1.301 258 H CB 0.357 30.043 29.762 -0.127 0.000 1.425 258 H HN 0.602 nan 8.280 nan 0.000 0.471 259 F N 3.073 122.718 119.950 -0.509 0.000 2.411 259 F HA 0.226 4.760 4.527 0.012 0.000 0.352 259 F C 0.273 175.918 175.800 -0.258 0.000 1.123 259 F CA -0.753 57.071 58.000 -0.293 0.000 1.044 259 F CB 1.316 40.106 39.000 -0.350 0.000 1.135 259 F HN 0.563 nan 8.300 nan 0.000 0.461 260 E N 3.073 123.338 120.200 0.109 0.000 1.963 260 E HA 0.298 4.655 4.350 0.010 0.000 0.274 260 E C -0.813 175.802 176.600 0.026 0.000 1.061 260 E CA -0.415 56.066 56.400 0.134 0.000 0.847 260 E CB 0.950 30.758 29.700 0.180 0.000 1.083 260 E HN 0.278 nan 8.360 nan 0.000 0.402 261 V N 2.975 123.007 119.914 0.197 0.000 2.509 261 V HA 0.115 4.241 4.120 0.010 0.000 0.284 261 V C -0.051 176.146 176.094 0.171 0.000 1.047 261 V CA -0.669 61.807 62.300 0.293 0.000 0.952 261 V CB 1.196 33.241 31.823 0.370 0.000 0.988 261 V HN 0.820 nan 8.190 nan 0.000 0.469 262 C N 6.981 126.430 119.300 0.248 0.000 2.816 262 C HA 0.340 4.806 4.460 0.010 0.000 0.255 262 C C -1.160 173.904 174.990 0.123 0.000 1.141 262 C CA -0.944 58.182 59.018 0.181 0.000 1.554 262 C CB 0.454 28.321 27.740 0.211 0.000 1.778 262 C HN 0.686 nan 8.230 nan 0.000 0.429 263 P HA -0.143 nan 4.420 nan 0.000 0.215 263 P C 1.788 179.081 177.300 -0.012 0.000 1.157 263 P CA 1.324 64.260 63.100 -0.273 0.000 0.863 263 P CB 0.041 31.463 31.700 -0.462 0.000 0.787 264 W N 0.658 121.880 121.300 -0.130 0.000 2.388 264 W HA -0.133 4.510 4.660 -0.027 0.000 0.294 264 W C 2.324 178.700 176.519 -0.239 0.000 1.212 264 W CA 1.515 58.813 57.345 -0.079 0.000 1.271 264 W CB -0.446 28.994 29.460 -0.033 0.000 1.126 264 W HN -0.013 nan 8.180 nan 0.000 0.535 265 S N 0.795 116.243 115.700 -0.420 0.000 2.359 265 S HA -0.263 4.213 4.470 0.010 0.000 0.224 265 S C 2.164 176.438 174.600 -0.543 0.000 1.035 265 S CA 2.742 60.361 58.200 -0.969 0.000 1.018 265 S CB -0.859 62.197 63.200 -0.241 0.000 0.876 265 S HN 0.406 nan 8.310 nan 0.000 0.448 266 S N -0.364 115.256 115.700 -0.132 0.000 2.399 266 S HA -0.162 4.314 4.470 0.010 0.000 0.231 266 S C 1.792 176.434 174.600 0.069 0.000 1.022 266 S CA 1.246 59.448 58.200 0.004 0.000 0.983 266 S CB -0.914 62.259 63.200 -0.045 0.000 0.803 266 S HN 0.741 nan 8.310 nan 0.000 0.480 267 Y N 2.111 122.381 120.300 -0.051 0.000 2.153 267 Y HA 0.205 4.771 4.550 0.026 0.000 0.289 267 Y C 1.995 177.693 175.900 -0.337 0.000 1.127 267 Y CA 1.134 59.190 58.100 -0.074 0.000 1.131 267 Y CB -0.485 37.956 38.460 -0.031 0.000 0.995 267 Y HN 0.213 nan 8.280 nan 0.000 0.505 268 L N -0.201 120.598 121.223 -0.706 0.000 2.141 268 L HA -0.147 4.199 4.340 0.010 0.000 0.209 268 L C 2.326 178.957 176.870 -0.398 0.000 1.094 268 L CA 1.768 56.187 54.840 -0.700 0.000 0.763 268 L CB -0.846 40.794 42.059 -0.699 0.000 0.908 268 L HN 0.392 nan 8.230 nan 0.000 0.437 269 T N -3.919 110.416 114.554 -0.364 0.000 3.113 269 T HA 0.121 4.477 4.350 0.010 0.000 0.256 269 T C 1.533 176.140 174.700 -0.154 0.000 1.131 269 T CA 0.526 62.501 62.100 -0.210 0.000 1.074 269 T CB 0.247 68.943 68.868 -0.287 0.000 0.944 269 T HN 0.465 nan 8.240 nan 0.000 0.516 270 G N 0.858 109.528 108.800 -0.217 0.000 2.168 270 G HA2 -0.240 3.726 3.960 0.010 0.000 0.263 270 G HA3 -0.240 3.726 3.960 0.010 0.000 0.263 270 G C 1.187 176.048 174.900 -0.065 0.000 0.977 270 G CA 0.363 45.361 45.100 -0.170 0.000 0.659 270 G HN 1.052 nan 8.290 nan 0.000 0.533 271 A N -0.732 122.077 122.820 -0.019 0.000 1.883 271 A HA 0.182 4.508 4.320 0.010 0.000 0.217 271 A C 1.265 178.956 177.584 0.178 0.000 1.186 271 A CA 1.777 53.874 52.037 0.100 0.000 0.624 271 A CB -0.270 18.788 19.000 0.097 0.000 0.822 271 A HN 1.425 nan 8.150 nan 0.000 0.444 272 W N 1.486 122.705 121.300 -0.136 0.000 2.338 272 W HA 0.509 5.173 4.660 0.006 0.000 0.307 272 W C -0.951 175.497 176.519 -0.118 0.000 1.167 272 W CA -1.602 55.608 57.345 -0.225 0.000 1.208 272 W CB 0.504 29.733 29.460 -0.385 0.000 1.228 272 W HN 0.184 nan 8.180 nan 0.000 0.499 273 D N 8.372 128.577 120.400 -0.325 0.000 2.339 273 D HA 0.203 4.849 4.640 0.010 0.000 0.241 273 D C -1.550 174.199 176.300 -0.920 0.000 1.183 273 D CA -2.367 51.358 54.000 -0.458 0.000 0.859 273 D CB 1.700 42.390 40.800 -0.184 0.000 1.067 273 D HN 0.191 nan 8.370 nan 0.000 0.484 274 P HA -0.019 nan 4.420 nan 0.000 0.242 274 P C 0.715 177.720 177.300 -0.491 0.000 1.197 274 P CA 0.441 62.778 63.100 -1.272 0.000 0.765 274 P CB 0.197 31.341 31.700 -0.925 0.000 0.936 275 K N -0.032 120.177 120.400 -0.318 0.000 2.442 275 K HA -0.023 4.303 4.320 0.010 0.000 0.198 275 K C 1.016 177.575 176.600 -0.069 0.000 1.044 275 K CA 0.986 57.184 56.287 -0.148 0.000 0.948 275 K CB -0.352 32.078 32.500 -0.116 0.000 0.762 275 K HN 0.359 nan 8.250 nan 0.000 0.472 276 T N -2.545 111.986 114.554 -0.038 0.000 2.924 276 T HA 0.229 4.586 4.350 0.010 0.000 0.291 276 T C -0.008 174.859 174.700 0.279 0.000 1.045 276 T CA -0.961 61.191 62.100 0.086 0.000 1.015 276 T CB 1.910 70.820 68.868 0.071 0.000 1.103 276 T HN -0.202 nan 8.240 nan 0.000 0.496 277 T N 2.831 117.481 114.554 0.161 0.000 2.902 277 T HA 0.075 4.431 4.350 0.010 0.000 0.301 277 T C 0.383 175.106 174.700 0.038 0.000 1.012 277 T CA -0.003 62.170 62.100 0.121 0.000 1.151 277 T CB -0.208 68.660 68.868 0.000 0.000 0.946 277 T HN 0.646 nan 8.240 nan 0.000 0.542 278 H N 2.008 120.908 119.070 -0.283 0.000 2.972 278 H HA 0.110 4.669 4.556 0.005 0.000 0.343 278 H C 1.386 176.294 175.328 -0.700 0.000 1.054 278 H CA 0.246 55.736 56.048 -0.930 0.000 1.412 278 H CB 0.658 29.606 29.762 -1.356 0.000 1.385 278 H HN 0.793 nan 8.280 nan 0.000 0.600 279 A N 4.977 127.256 122.820 -0.901 0.000 1.986 279 A HA -0.164 4.162 4.320 0.010 0.000 0.220 279 A C 2.539 179.498 177.584 -1.043 0.000 1.171 279 A CA 1.563 53.065 52.037 -0.892 0.000 0.640 279 A CB -0.724 17.699 19.000 -0.963 0.000 0.811 279 A HN 0.566 nan 8.150 nan 0.000 0.451 280 V N -0.337 119.225 119.914 -0.587 0.000 2.594 280 V HA -0.175 3.951 4.120 0.010 0.000 0.253 280 V C 2.376 178.270 176.094 -0.334 0.000 1.069 280 V CA 2.053 64.003 62.300 -0.583 0.000 1.082 280 V CB -0.304 31.245 31.823 -0.456 0.000 0.680 280 V HN 0.365 nan 8.190 nan 0.000 0.469 281 V N 0.351 120.110 119.914 -0.257 0.000 2.358 281 V HA -0.222 3.904 4.120 0.010 0.000 0.246 281 V C 2.591 178.592 176.094 -0.157 0.000 1.047 281 V CA 2.370 64.597 62.300 -0.122 0.000 1.035 281 V CB -0.857 30.907 31.823 -0.099 0.000 0.658 281 V HN 0.581 nan 8.190 nan 0.000 0.452 282 R N 0.156 120.510 120.500 -0.244 0.000 2.083 282 R HA -0.155 4.191 4.340 0.010 0.000 0.237 282 R C 2.043 178.359 176.300 0.027 0.000 1.137 282 R CA 1.915 57.924 56.100 -0.150 0.000 0.951 282 R CB -0.745 29.391 30.300 -0.273 0.000 0.851 282 R HN 0.373 nan 8.270 nan 0.000 0.434 283 F N 1.371 121.198 119.950 -0.205 0.000 2.095 283 F HA -0.154 4.382 4.527 0.015 0.000 0.298 283 F C 2.232 177.965 175.800 -0.112 0.000 1.104 283 F CA 1.653 59.534 58.000 -0.199 0.000 1.232 283 F CB -1.170 37.498 39.000 -0.553 0.000 0.987 283 F HN 0.187 nan 8.300 nan 0.000 0.475 284 K N 0.333 120.730 120.400 -0.005 0.000 2.026 284 K HA -0.197 4.129 4.320 0.010 0.000 0.208 284 K C 1.826 178.406 176.600 -0.034 0.000 1.048 284 K CA 1.713 57.979 56.287 -0.035 0.000 0.929 284 K CB -0.187 32.099 32.500 -0.358 0.000 0.713 284 K HN 0.114 nan 8.250 nan 0.000 0.439 285 N N 1.450 120.127 118.700 -0.039 0.000 2.223 285 N HA -0.124 4.622 4.740 0.010 0.000 0.185 285 N C 0.767 176.293 175.510 0.028 0.000 1.016 285 N CA 1.183 54.220 53.050 -0.023 0.000 0.863 285 N CB -0.227 38.245 38.487 -0.026 0.000 0.983 285 N HN 0.294 nan 8.380 nan 0.000 0.429 286 D N 0.862 121.315 120.400 0.087 0.000 2.349 286 D HA 0.008 4.654 4.640 0.010 0.000 0.224 286 D C 0.182 176.533 176.300 0.084 0.000 1.029 286 D CA 0.182 54.244 54.000 0.104 0.000 0.879 286 D CB 0.136 41.049 40.800 0.187 0.000 0.906 286 D HN 0.007 nan 8.370 nan 0.000 0.528 287 K N -0.117 120.334 120.400 0.085 0.000 3.077 287 K HA -0.187 4.139 4.320 0.010 0.000 0.264 287 K C 0.221 176.893 176.600 0.121 0.000 1.008 287 K CA 0.513 56.851 56.287 0.084 0.000 0.740 287 K CB -2.182 30.340 32.500 0.037 0.000 1.273 287 K HN 0.267 nan 8.250 nan 0.000 0.477 288 A N 1.128 124.064 122.820 0.194 0.000 2.366 288 A HA 0.135 4.461 4.320 0.010 0.000 0.250 288 A C 0.592 178.323 177.584 0.245 0.000 1.099 288 A CA 0.118 52.270 52.037 0.191 0.000 0.794 288 A CB 0.197 19.271 19.000 0.123 0.000 1.056 288 A HN 0.493 nan 8.150 nan 0.000 0.499 289 N N -0.029 118.779 118.700 0.181 0.000 2.527 289 N HA 0.502 5.248 4.740 0.010 0.000 0.236 289 N C -1.406 174.131 175.510 0.045 0.000 0.999 289 N CA -0.309 52.813 53.050 0.119 0.000 0.935 289 N CB 0.345 38.896 38.487 0.106 0.000 1.132 289 N HN 0.619 nan 8.380 nan 0.000 0.511 290 Y N 0.562 120.792 120.300 -0.117 0.000 2.638 290 Y HA 0.555 5.112 4.550 0.011 0.000 0.335 290 Y C -1.279 174.619 175.900 -0.003 0.000 1.155 290 Y CA -1.185 56.729 58.100 -0.310 0.000 1.046 290 Y CB 0.634 39.071 38.460 -0.039 0.000 1.303 290 Y HN 0.252 nan 8.280 nan 0.000 0.460 291 S N 2.032 117.798 115.700 0.110 0.000 2.638 291 S HA 0.838 5.314 4.470 0.010 0.000 0.302 291 S C -1.350 173.410 174.600 0.267 0.000 1.096 291 S CA -0.984 57.345 58.200 0.216 0.000 0.953 291 S CB 1.865 65.292 63.200 0.378 0.000 1.107 291 S HN 0.797 nan 8.310 nan 0.000 0.503 292 L N 1.479 122.809 121.223 0.177 0.000 2.334 292 L HA 0.624 4.970 4.340 0.010 0.000 0.276 292 L C -0.759 176.213 176.870 0.171 0.000 1.014 292 L CA -0.678 54.225 54.840 0.105 0.000 0.815 292 L CB 1.525 43.470 42.059 -0.190 0.000 1.268 292 L HN 0.793 nan 8.230 nan 0.000 0.428 293 N N -1.311 117.489 118.700 0.167 0.000 2.484 293 N HA 0.272 5.018 4.740 0.010 0.000 0.269 293 N C 0.314 175.974 175.510 0.251 0.000 1.237 293 N CA -0.493 52.692 53.050 0.225 0.000 0.838 293 N CB 1.956 40.580 38.487 0.227 0.000 1.593 293 N HN 0.614 nan 8.380 nan 0.000 0.485 294 T N -2.527 112.213 114.554 0.309 0.000 3.014 294 T HA 0.039 4.395 4.350 0.010 0.000 0.263 294 T C 0.760 175.771 174.700 0.518 0.000 1.078 294 T CA 1.288 63.616 62.100 0.380 0.000 1.135 294 T CB -0.102 68.976 68.868 0.350 0.000 0.895 294 T HN 0.628 nan 8.240 nan 0.000 0.480 295 D N 1.704 122.436 120.400 0.553 0.000 4.365 295 D HA -0.183 4.463 4.640 0.010 0.000 0.198 295 D C -0.655 176.087 176.300 0.737 0.000 0.997 295 D CA 2.137 56.588 54.000 0.753 0.000 2.182 295 D CB -1.475 39.767 40.800 0.737 0.000 1.147 295 D HN 0.606 nan 8.370 nan 0.000 0.409 296 D N 0.208 120.998 120.400 0.649 0.000 2.552 296 D HA 0.196 4.842 4.640 0.010 0.000 0.285 296 D C -1.958 174.400 176.300 0.096 0.000 1.206 296 D CA -0.809 53.358 54.000 0.277 0.000 0.826 296 D CB 1.766 42.609 40.800 0.072 0.000 1.179 296 D HN 0.248 nan 8.370 nan 0.000 0.508 297 P HA -0.154 nan 4.420 nan 0.000 0.219 297 P C 1.796 179.175 177.300 0.132 0.000 1.146 297 P CA 0.303 63.565 63.100 0.269 0.000 0.808 297 P CB 0.672 32.518 31.700 0.243 0.000 0.779 298 L N -0.272 120.968 121.223 0.027 0.000 2.017 298 L HA -0.108 4.238 4.340 0.010 0.000 0.208 298 L C 2.413 179.227 176.870 -0.094 0.000 1.073 298 L CA 1.835 56.636 54.840 -0.065 0.000 0.745 298 L CB -1.231 40.719 42.059 -0.181 0.000 0.894 298 L HN -0.189 nan 8.230 nan 0.000 0.432 299 I N -1.353 119.090 120.570 -0.212 0.000 2.353 299 I HA -0.203 3.973 4.170 0.010 0.000 0.248 299 I C 1.487 177.572 176.117 -0.053 0.000 1.119 299 I CA 0.801 61.957 61.300 -0.239 0.000 1.417 299 I CB -0.248 37.495 38.000 -0.427 0.000 1.078 299 I HN 0.160 nan 8.210 nan 0.000 0.421 300 F N 1.236 121.328 119.950 0.236 0.000 2.797 300 F HA 0.142 4.678 4.527 0.015 0.000 0.302 300 F C 0.948 176.990 175.800 0.405 0.000 1.130 300 F CA -0.457 57.716 58.000 0.289 0.000 1.387 300 F CB -0.921 38.255 39.000 0.293 0.000 1.107 300 F HN -0.074 nan 8.300 nan 0.000 0.577 301 K N 1.201 121.819 120.400 0.363 0.000 3.148 301 K HA -0.180 4.146 4.320 0.010 0.000 0.267 301 K C 0.073 176.834 176.600 0.268 0.000 0.996 301 K CA 0.732 57.176 56.287 0.262 0.000 0.737 301 K CB -2.044 30.603 32.500 0.244 0.000 1.308 301 K HN 0.453 nan 8.250 nan 0.000 0.470 302 S N -1.294 114.581 115.700 0.291 0.000 2.634 302 S HA 0.739 5.215 4.470 0.010 0.000 0.296 302 S C 0.048 174.732 174.600 0.140 0.000 1.104 302 S CA -0.178 58.156 58.200 0.223 0.000 0.920 302 S CB 2.678 66.127 63.200 0.415 0.000 1.111 302 S HN 0.290 nan 8.310 nan 0.000 0.493 303 T N -1.327 113.269 114.554 0.069 0.000 2.858 303 T HA 0.552 4.908 4.350 0.010 0.000 0.285 303 T C 0.706 175.444 174.700 0.065 0.000 1.052 303 T CA -0.839 61.288 62.100 0.045 0.000 1.009 303 T CB 0.519 69.375 68.868 -0.020 0.000 1.241 303 T HN 0.334 nan 8.240 nan 0.000 0.542 304 L N 0.964 122.219 121.223 0.053 0.000 2.127 304 L HA 0.002 4.348 4.340 0.010 0.000 0.211 304 L C 2.158 179.089 176.870 0.102 0.000 1.089 304 L CA 1.934 56.838 54.840 0.106 0.000 0.757 304 L CB -1.381 40.706 42.059 0.047 0.000 0.899 304 L HN 0.960 nan 8.230 nan 0.000 0.434 305 D N -1.829 118.558 120.400 -0.021 0.000 2.182 305 D HA -0.179 4.467 4.640 0.010 0.000 0.201 305 D C 1.931 178.212 176.300 -0.032 0.000 0.986 305 D CA 1.493 55.467 54.000 -0.044 0.000 0.847 305 D CB 0.204 40.953 40.800 -0.085 0.000 0.942 305 D HN 0.327 nan 8.370 nan 0.000 0.467 306 T N 0.148 114.658 114.554 -0.074 0.000 2.635 306 T HA -0.185 4.171 4.350 0.010 0.000 0.267 306 T C 1.400 176.001 174.700 -0.165 0.000 1.040 306 T CA 1.611 63.586 62.100 -0.210 0.000 1.156 306 T CB -0.386 68.298 68.868 -0.306 0.000 0.863 306 T HN 0.295 nan 8.240 nan 0.000 0.430 307 D N -0.187 120.201 120.400 -0.020 0.000 2.144 307 D HA -0.065 4.582 4.640 0.010 0.000 0.200 307 D C 1.977 178.195 176.300 -0.137 0.000 0.978 307 D CA 1.078 55.055 54.000 -0.038 0.000 0.833 307 D CB -0.165 40.656 40.800 0.034 0.000 0.961 307 D HN 0.424 nan 8.370 nan 0.000 0.470 308 Y N 1.707 121.892 120.300 -0.191 0.000 2.200 308 Y HA -0.121 4.435 4.550 0.009 0.000 0.290 308 Y C 2.736 178.568 175.900 -0.114 0.000 1.137 308 Y CA 0.806 58.737 58.100 -0.283 0.000 1.163 308 Y CB -0.237 37.925 38.460 -0.496 0.000 0.988 308 Y HN -0.094 nan 8.280 nan 0.000 0.518 309 Q N -0.316 119.499 119.800 0.025 0.000 2.084 309 Q HA -0.243 4.103 4.340 0.010 0.000 0.202 309 Q C 2.439 178.400 176.000 -0.064 0.000 0.978 309 Q CA 1.654 57.451 55.803 -0.010 0.000 0.844 309 Q CB -0.583 28.112 28.738 -0.071 0.000 0.898 309 Q HN 0.584 nan 8.270 nan 0.000 0.426 310 M N 0.861 120.378 119.600 -0.138 0.000 2.065 310 M HA -0.193 4.293 4.480 0.010 0.000 0.259 310 M C 2.217 178.390 176.300 -0.211 0.000 1.069 310 M CA 2.319 57.517 55.300 -0.171 0.000 1.110 310 M CB -0.243 32.254 32.600 -0.173 0.000 1.328 310 M HN 0.318 nan 8.290 nan 0.000 0.405 311 T N -1.747 112.616 114.554 -0.319 0.000 2.867 311 T HA -0.147 4.209 4.350 0.010 0.000 0.268 311 T C 1.796 176.361 174.700 -0.224 0.000 1.057 311 T CA 1.492 63.245 62.100 -0.577 0.000 1.136 311 T CB -0.442 67.691 68.868 -1.225 0.000 0.874 311 T HN 0.491 nan 8.240 nan 0.000 0.466 312 K N 1.162 121.600 120.400 0.062 0.000 2.001 312 K HA -0.088 4.238 4.320 0.010 0.000 0.208 312 K C 2.346 178.982 176.600 0.060 0.000 1.048 312 K CA 1.287 57.672 56.287 0.164 0.000 0.932 312 K CB -0.050 32.624 32.500 0.290 0.000 0.715 312 K HN 0.274 nan 8.250 nan 0.000 0.437 313 K N 0.140 120.550 120.400 0.017 0.000 2.044 313 K HA -0.046 4.280 4.320 0.010 0.000 0.204 313 K C 1.594 178.186 176.600 -0.015 0.000 1.049 313 K CA 1.583 57.869 56.287 -0.001 0.000 0.945 313 K CB 0.169 32.659 32.500 -0.016 0.000 0.724 313 K HN 0.183 nan 8.250 nan 0.000 0.440 314 D N -0.471 119.904 120.400 -0.043 0.000 2.305 314 D HA 0.034 4.680 4.640 0.010 0.000 0.206 314 D C 1.070 177.350 176.300 -0.032 0.000 0.974 314 D CA 0.946 54.923 54.000 -0.037 0.000 0.871 314 D CB 0.406 41.178 40.800 -0.048 0.000 0.947 314 D HN 0.188 nan 8.370 nan 0.000 0.516 315 M N -1.192 118.386 119.600 -0.036 0.000 2.340 315 M HA 0.283 4.769 4.480 0.010 0.000 0.345 315 M C 0.799 177.200 176.300 0.169 0.000 1.008 315 M CA -0.013 55.307 55.300 0.033 0.000 0.987 315 M CB 1.883 34.449 32.600 -0.058 0.000 1.598 315 M HN -0.022 nan 8.290 nan 0.000 0.569 316 G N 1.308 110.169 108.800 0.102 0.000 2.168 316 G HA2 -0.266 3.700 3.960 0.010 0.000 0.257 316 G HA3 -0.266 3.700 3.960 0.010 0.000 0.257 316 G C -0.160 174.775 174.900 0.058 0.000 0.997 316 G CA -0.181 44.956 45.100 0.061 0.000 0.708 316 G HN 0.366 nan 8.290 nan 0.000 0.520 317 F N 1.953 121.767 119.950 -0.227 0.000 2.572 317 F HA 0.432 4.968 4.527 0.015 0.000 0.370 317 F C 1.597 177.060 175.800 -0.561 0.000 1.103 317 F CA 0.349 58.075 58.000 -0.456 0.000 1.286 317 F CB 0.652 39.276 39.000 -0.627 0.000 1.105 317 F HN 0.255 nan 8.300 nan 0.000 0.583 318 T N -0.722 113.528 114.554 -0.506 0.000 2.952 318 T HA 0.261 4.617 4.350 0.010 0.000 0.286 318 T C 1.031 175.452 174.700 -0.466 0.000 1.024 318 T CA -0.722 61.163 62.100 -0.359 0.000 1.029 318 T CB 1.507 70.232 68.868 -0.238 0.000 1.094 318 T HN 0.729 nan 8.240 nan 0.000 0.515 319 E N 0.342 120.469 120.200 -0.120 0.000 2.097 319 E HA -0.290 4.066 4.350 0.010 0.000 0.196 319 E C 1.805 178.360 176.600 -0.076 0.000 1.000 319 E CA 1.762 58.204 56.400 0.070 0.000 0.804 319 E CB -0.073 29.733 29.700 0.176 0.000 0.740 319 E HN 0.870 nan 8.360 nan 0.000 0.454 320 E N 0.122 120.246 120.200 -0.127 0.000 2.085 320 E HA -0.277 4.079 4.350 0.010 0.000 0.194 320 E C 2.001 178.481 176.600 -0.200 0.000 0.994 320 E CA 1.522 57.840 56.400 -0.138 0.000 0.801 320 E CB -0.051 29.583 29.700 -0.111 0.000 0.743 320 E HN 0.171 nan 8.360 nan 0.000 0.453 321 E N -0.152 119.863 120.200 -0.310 0.000 2.072 321 E HA -0.162 4.194 4.350 0.010 0.000 0.191 321 E C 1.661 178.100 176.600 -0.269 0.000 0.985 321 E CA 1.196 57.383 56.400 -0.353 0.000 0.801 321 E CB -0.341 29.013 29.700 -0.576 0.000 0.750 321 E HN 0.271 nan 8.360 nan 0.000 0.452 322 F N 1.167 120.930 119.950 -0.312 0.000 2.171 322 F HA -0.063 4.467 4.527 0.005 0.000 0.300 322 F C 2.077 177.538 175.800 -0.565 0.000 1.090 322 F CA 1.188 58.857 58.000 -0.552 0.000 1.293 322 F CB -0.563 37.733 39.000 -1.174 0.000 1.013 322 F HN 0.045 nan 8.300 nan 0.000 0.486 323 K N -0.174 120.046 120.400 -0.301 0.000 2.026 323 K HA -0.181 4.145 4.320 0.010 0.000 0.208 323 K C 2.281 178.856 176.600 -0.043 0.000 1.048 323 K CA 1.319 57.449 56.287 -0.262 0.000 0.929 323 K CB -0.278 31.989 32.500 -0.389 0.000 0.713 323 K HN 0.109 nan 8.250 nan 0.000 0.439 324 R N 1.422 121.871 120.500 -0.085 0.000 2.083 324 R HA -0.172 4.174 4.340 0.010 0.000 0.237 324 R C 2.435 178.697 176.300 -0.063 0.000 1.137 324 R CA 1.715 57.781 56.100 -0.056 0.000 0.951 324 R CB -0.324 29.924 30.300 -0.087 0.000 0.851 324 R HN 0.200 nan 8.270 nan 0.000 0.434 325 L N -1.013 120.136 121.223 -0.124 0.000 2.156 325 L HA 0.046 4.392 4.340 0.010 0.000 0.208 325 L C 1.342 178.194 176.870 -0.030 0.000 1.095 325 L CA 1.769 56.480 54.840 -0.215 0.000 0.770 325 L CB -0.747 41.056 42.059 -0.427 0.000 0.914 325 L HN 0.022 nan 8.230 nan 0.000 0.439 326 N N 0.504 119.256 118.700 0.088 0.000 2.244 326 N HA -0.019 4.727 4.740 0.010 0.000 0.183 326 N C 1.886 177.489 175.510 0.155 0.000 1.016 326 N CA 1.568 54.733 53.050 0.191 0.000 0.866 326 N CB -0.304 38.399 38.487 0.360 0.000 0.980 326 N HN 0.370 nan 8.380 nan 0.000 0.430 327 I N 0.796 121.452 120.570 0.144 0.000 2.226 327 I HA -0.245 3.931 4.170 0.010 0.000 0.245 327 I C 1.620 177.785 176.117 0.080 0.000 1.100 327 I CA 0.842 62.209 61.300 0.111 0.000 1.374 327 I CB -0.220 37.844 38.000 0.106 0.000 1.057 327 I HN 0.195 nan 8.210 nan 0.000 0.413 328 N N 1.138 119.873 118.700 0.058 0.000 2.120 328 N HA -0.146 4.600 4.740 0.010 0.000 0.188 328 N C 1.895 177.434 175.510 0.049 0.000 1.024 328 N CA 1.628 54.713 53.050 0.058 0.000 0.852 328 N CB -0.439 38.071 38.487 0.040 0.000 1.003 328 N HN 0.362 nan 8.380 nan 0.000 0.424 329 A N 0.827 123.687 122.820 0.067 0.000 1.902 329 A HA -0.014 4.312 4.320 0.010 0.000 0.217 329 A C 2.349 179.890 177.584 -0.072 0.000 1.181 329 A CA 2.005 54.041 52.037 -0.002 0.000 0.623 329 A CB -0.876 18.185 19.000 0.102 0.000 0.818 329 A HN 0.323 nan 8.150 nan 0.000 0.443 330 A N -0.193 122.623 122.820 -0.006 0.000 1.902 330 A HA -0.159 4.167 4.320 0.010 0.000 0.217 330 A C 2.102 179.635 177.584 -0.085 0.000 1.181 330 A CA 1.786 53.799 52.037 -0.041 0.000 0.623 330 A CB -0.426 18.571 19.000 -0.005 0.000 0.818 330 A HN 0.542 nan 8.150 nan 0.000 0.443 331 K N -0.063 120.307 120.400 -0.049 0.000 2.211 331 K HA -0.014 4.312 4.320 0.010 0.000 0.203 331 K C 1.660 178.197 176.600 -0.105 0.000 1.050 331 K CA 1.369 57.627 56.287 -0.048 0.000 0.945 331 K CB -0.064 32.437 32.500 0.000 0.000 0.732 331 K HN 0.391 nan 8.250 nan 0.000 0.451 332 S N 0.877 116.461 115.700 -0.193 0.000 2.575 332 S HA 0.011 4.487 4.470 0.010 0.000 0.215 332 S C 0.539 174.838 174.600 -0.501 0.000 0.966 332 S CA -0.239 57.756 58.200 -0.341 0.000 0.911 332 S CB 0.183 63.026 63.200 -0.596 0.000 0.780 332 S HN 0.338 nan 8.310 nan 0.000 0.514 333 S N 1.007 116.486 115.700 -0.368 0.000 2.589 333 S HA 0.243 4.719 4.470 0.010 0.000 0.265 333 S C 0.029 174.415 174.600 -0.356 0.000 1.342 333 S CA -0.263 57.722 58.200 -0.358 0.000 1.005 333 S CB -0.031 63.069 63.200 -0.166 0.000 0.909 333 S HN 0.182 nan 8.310 nan 0.000 0.555 334 F N 0.359 120.207 119.950 -0.169 0.000 2.713 334 F HA 0.425 4.959 4.527 0.011 0.000 0.294 334 F C 0.360 176.057 175.800 -0.172 0.000 1.152 334 F CA -1.080 56.679 58.000 -0.402 0.000 1.385 334 F CB -0.947 37.863 39.000 -0.316 0.000 0.981 334 F HN 0.321 nan 8.300 nan 0.000 0.514 335 L N 1.641 122.868 121.223 0.007 0.000 2.436 335 L HA 0.263 4.609 4.340 0.010 0.000 0.265 335 L C -1.811 175.078 176.870 0.032 0.000 1.168 335 L CA -1.823 53.010 54.840 -0.011 0.000 0.815 335 L CB 0.328 42.270 42.059 -0.195 0.000 1.109 335 L HN -0.084 nan 8.230 nan 0.000 0.462 336 P HA 0.005 nan 4.420 nan 0.000 0.270 336 P C 0.161 177.473 177.300 0.019 0.000 1.223 336 P CA -0.230 62.906 63.100 0.059 0.000 0.785 336 P CB 0.658 32.388 31.700 0.049 0.000 0.923 337 E N 1.190 121.405 120.200 0.025 0.000 2.097 337 E HA -0.253 4.103 4.350 0.010 0.000 0.196 337 E C 1.464 178.057 176.600 -0.011 0.000 1.000 337 E CA 1.842 58.246 56.400 0.007 0.000 0.804 337 E CB -0.429 29.279 29.700 0.014 0.000 0.740 337 E HN 0.450 nan 8.360 nan 0.000 0.454 338 E N 0.440 120.636 120.200 -0.007 0.000 2.085 338 E HA -0.182 4.174 4.350 0.010 0.000 0.194 338 E C 2.028 178.612 176.600 -0.027 0.000 0.994 338 E CA 1.564 57.956 56.400 -0.013 0.000 0.801 338 E CB -0.282 29.415 29.700 -0.005 0.000 0.743 338 E HN 0.416 nan 8.360 nan 0.000 0.453 339 E N 0.593 120.773 120.200 -0.034 0.000 2.107 339 E HA -0.129 4.227 4.350 0.010 0.000 0.191 339 E C 1.980 178.515 176.600 -0.109 0.000 0.982 339 E CA 0.738 57.101 56.400 -0.062 0.000 0.809 339 E CB -0.057 29.608 29.700 -0.059 0.000 0.756 339 E HN 0.143 nan 8.360 nan 0.000 0.459 340 K N 1.689 122.025 120.400 -0.107 0.000 2.063 340 K HA -0.229 4.097 4.320 0.010 0.000 0.208 340 K C 2.191 178.743 176.600 -0.080 0.000 1.048 340 K CA 1.494 57.708 56.287 -0.122 0.000 0.928 340 K CB 0.019 32.466 32.500 -0.088 0.000 0.713 340 K HN -0.108 nan 8.250 nan 0.000 0.442 341 K N 0.837 121.205 120.400 -0.053 0.000 2.057 341 K HA -0.189 4.137 4.320 0.010 0.000 0.207 341 K C 1.688 178.265 176.600 -0.038 0.000 1.049 341 K CA 1.828 58.092 56.287 -0.040 0.000 0.931 341 K CB 0.015 32.496 32.500 -0.033 0.000 0.714 341 K HN 0.232 nan 8.250 nan 0.000 0.440 342 E N 0.553 120.727 120.200 -0.043 0.000 2.077 342 E HA -0.210 4.146 4.350 0.010 0.000 0.193 342 E C 2.015 178.591 176.600 -0.041 0.000 0.989 342 E CA 1.105 57.483 56.400 -0.036 0.000 0.800 342 E CB -0.114 29.566 29.700 -0.033 0.000 0.746 342 E HN 0.213 nan 8.360 nan 0.000 0.452 343 L N 0.971 122.153 121.223 -0.069 0.000 2.017 343 L HA -0.153 4.193 4.340 0.010 0.000 0.208 343 L C 2.037 178.885 176.870 -0.036 0.000 1.073 343 L CA 1.512 56.308 54.840 -0.074 0.000 0.745 343 L CB -0.364 41.603 42.059 -0.154 0.000 0.894 343 L HN 0.099 nan 8.230 nan 0.000 0.432 344 L N -0.577 120.640 121.223 -0.009 0.000 2.046 344 L HA -0.233 4.113 4.340 0.010 0.000 0.208 344 L C 2.524 179.465 176.870 0.119 0.000 1.077 344 L CA 1.594 56.482 54.840 0.079 0.000 0.747 344 L CB -0.614 41.491 42.059 0.077 0.000 0.896 344 L HN 0.340 nan 8.230 nan 0.000 0.432 345 E N -0.383 119.838 120.200 0.036 0.000 2.085 345 E HA -0.288 4.069 4.350 0.010 0.000 0.194 345 E C 2.295 178.910 176.600 0.026 0.000 0.994 345 E CA 1.245 57.662 56.400 0.028 0.000 0.801 345 E CB -0.129 29.567 29.700 -0.006 0.000 0.743 345 E HN 0.325 nan 8.360 nan 0.000 0.453 346 R N 0.719 121.211 120.500 -0.014 0.000 2.066 346 R HA -0.107 4.239 4.340 0.010 0.000 0.232 346 R C 2.369 178.590 176.300 -0.132 0.000 1.131 346 R CA 0.897 56.966 56.100 -0.051 0.000 0.955 346 R CB -0.132 30.138 30.300 -0.050 0.000 0.851 346 R HN 0.151 nan 8.270 nan 0.000 0.432 347 L N -0.491 120.612 121.223 -0.200 0.000 1.994 347 L HA -0.220 4.126 4.340 0.010 0.000 0.208 347 L C 2.300 178.815 176.870 -0.591 0.000 1.071 347 L CA 1.571 56.070 54.840 -0.568 0.000 0.745 347 L CB -0.651 41.102 42.059 -0.510 0.000 0.892 347 L HN 0.256 nan 8.230 nan 0.000 0.431 348 Y N -0.272 119.888 120.300 -0.233 0.000 2.224 348 Y HA -0.261 4.296 4.550 0.011 0.000 0.289 348 Y C 2.887 178.766 175.900 -0.036 0.000 1.146 348 Y CA 1.475 59.536 58.100 -0.066 0.000 1.182 348 Y CB -0.254 38.200 38.460 -0.009 0.000 0.983 348 Y HN 0.070 nan 8.280 nan 0.000 0.524 349 R N 0.670 121.216 120.500 0.076 0.000 2.083 349 R HA -0.183 4.163 4.340 0.010 0.000 0.237 349 R C 1.764 178.075 176.300 0.017 0.000 1.137 349 R CA 2.052 58.178 56.100 0.043 0.000 0.951 349 R CB -0.180 30.129 30.300 0.015 0.000 0.851 349 R HN 0.388 nan 8.270 nan 0.000 0.434 350 E N -0.925 119.241 120.200 -0.056 0.000 2.427 350 E HA -0.127 4.229 4.350 0.010 0.000 0.196 350 E C 0.907 177.581 176.600 0.123 0.000 1.028 350 E CA 0.339 56.725 56.400 -0.024 0.000 0.864 350 E CB 0.226 29.876 29.700 -0.084 0.000 0.813 350 E HN 0.442 nan 8.360 nan 0.000 0.514 351 Y N 1.158 121.451 120.300 -0.013 0.000 2.490 351 Y HA 0.076 4.633 4.550 0.011 0.000 0.281 351 Y C 1.327 177.231 175.900 0.007 0.000 1.174 351 Y CA 0.006 58.097 58.100 -0.015 0.000 1.295 351 Y CB -0.207 38.219 38.460 -0.055 0.000 1.062 351 Y HN -0.057 nan 8.280 nan 0.000 0.522 352 Q N 0.000 119.901 119.800 0.169 0.000 2.315 352 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 352 Q CA 0.000 55.872 55.803 0.115 0.000 1.022 352 Q CB 0.000 28.793 28.738 0.091 0.000 1.108 352 Q HN 0.000 nan 8.270 nan 0.000 0.481