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 3f7b_1_A DATA FIRST_RESID 2 DATA SEQUENCE ESHWCYEVQL VPVKWXXXGG NcQKDRQSPI NIVTTKAKVD KKLGRFFFGY DATA SEQUENCE DKKQTWTVQN NGHSVMMLLE NXXXKASISG GGLPAPYQAK QLHLHWSDLP DATA SEQUENCE YKGSEHSLDG EHFAMEMHIV HEKEGTSXXX XXXXXPEDEI AVLAFLVEAT DATA SEQUENCE QVNEGFQPLV EALSNIPKPE MSTTMAESSL LDLLPEKRHY FRYLGSLTTP DATA SEQUENCE TcDEKVVWTV FREPIQLHRE QILAFQKLYY DKXXEQTVSM KDNVRPLQQL DATA SEQUENCE GQRTVIKS 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.531 176.600 -0.115 0.000 1.382 2 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 2 E CB 0.000 29.640 29.700 -0.101 0.000 0.812 3 S N 3.433 119.068 115.700 -0.110 0.000 2.651 3 S HA 0.601 5.071 4.470 0.000 0.000 0.291 3 S C -0.192 174.313 174.600 -0.158 0.000 1.141 3 S CA -0.802 57.373 58.200 -0.042 0.000 1.027 3 S CB 1.114 64.340 63.200 0.044 0.000 1.043 3 S HN 0.544 nan 8.310 nan 0.000 0.530 4 H N -0.012 119.068 119.070 0.017 0.000 2.651 4 H HA 0.316 4.872 4.556 0.000 0.000 0.353 4 H C -0.213 175.127 175.328 0.020 0.000 1.178 4 H CA -0.771 55.283 56.048 0.011 0.000 1.224 4 H CB 0.949 30.678 29.762 -0.055 0.000 1.702 4 H HN 0.849 nan 8.280 nan 0.000 0.550 5 W N 1.466 122.771 121.300 0.007 0.000 2.137 5 W HA 0.367 5.027 4.660 0.000 0.000 0.344 5 W C -0.581 175.915 176.519 -0.038 0.000 1.286 5 W CA -0.858 56.412 57.345 -0.125 0.000 1.240 5 W CB -0.141 28.939 29.460 -0.635 0.000 1.141 5 W HN 0.547 nan 8.180 nan 0.000 0.579 6 C N 1.990 121.471 119.300 0.302 0.000 3.318 6 C HA 0.658 5.118 4.460 0.000 0.000 0.322 6 C C -0.801 174.406 174.990 0.362 0.000 1.398 6 C CA -1.323 57.725 59.018 0.051 0.000 1.339 6 C CB 0.958 28.693 27.740 -0.008 0.000 1.668 6 C HN 0.721 nan 8.230 nan 0.000 0.462 7 Y N 0.523 121.032 120.300 0.348 0.000 2.326 7 Y HA 0.423 4.973 4.550 -0.000 0.000 0.324 7 Y C 1.826 177.781 175.900 0.091 0.000 1.291 7 Y CA 0.526 58.809 58.100 0.304 0.000 1.348 7 Y CB 0.670 39.277 38.460 0.246 0.000 1.294 7 Y HN 0.933 nan 8.280 nan 0.000 0.525 8 E N 0.693 121.037 120.200 0.242 0.000 2.085 8 E HA -0.187 4.163 4.350 0.000 0.000 0.194 8 E C 1.914 178.552 176.600 0.063 0.000 0.994 8 E CA 1.691 58.149 56.400 0.096 0.000 0.801 8 E CB -0.452 29.275 29.700 0.046 0.000 0.743 8 E HN 0.533 nan 8.360 nan 0.000 0.453 9 V N 0.852 120.808 119.914 0.070 0.000 2.594 9 V HA -0.262 3.858 4.120 0.000 0.000 0.253 9 V C 2.125 178.197 176.094 -0.037 0.000 1.069 9 V CA 2.330 64.649 62.300 0.031 0.000 1.082 9 V CB -0.476 31.390 31.823 0.071 0.000 0.680 9 V HN 0.591 nan 8.190 nan 0.000 0.469 10 Q N 0.395 120.120 119.800 -0.125 0.000 1.909 10 Q HA -0.004 4.336 4.340 0.000 0.000 0.209 10 Q C 0.911 176.863 176.000 -0.080 0.000 0.974 10 Q CA 0.440 56.115 55.803 -0.213 0.000 0.851 10 Q CB -0.849 27.550 28.738 -0.566 0.000 0.904 10 Q HN 0.494 nan 8.270 nan 0.000 0.445 11 L N 4.224 125.560 121.223 0.188 0.000 2.951 11 L HA -0.098 4.242 4.340 0.000 0.000 0.293 11 L C 0.541 177.645 176.870 0.390 0.000 1.040 11 L CA -0.324 54.675 54.840 0.264 0.000 1.005 11 L CB -0.932 41.321 42.059 0.323 0.000 1.470 11 L HN 0.301 nan 8.230 nan 0.000 0.446 12 V N 2.471 122.510 119.914 0.209 0.000 3.287 12 V HA 0.041 4.161 4.120 0.000 0.000 0.306 12 V C -1.302 174.666 176.094 -0.210 0.000 1.103 12 V CA -0.973 61.389 62.300 0.104 0.000 1.159 12 V CB 0.106 31.939 31.823 0.016 0.000 1.036 12 V HN 0.465 nan 8.190 nan 0.000 0.487 13 P HA -0.123 nan 4.420 nan 0.000 0.217 13 P C 1.661 178.465 177.300 -0.827 0.000 1.148 13 P CA 1.948 64.065 63.100 -1.638 0.000 0.828 13 P CB -0.249 30.691 31.700 -1.267 0.000 0.783 14 V N -2.583 117.094 119.914 -0.395 0.000 2.867 14 V HA -0.124 3.996 4.120 0.000 0.000 0.260 14 V C 1.421 177.453 176.094 -0.103 0.000 1.099 14 V CA 1.665 63.842 62.300 -0.205 0.000 1.122 14 V CB -1.297 30.451 31.823 -0.126 0.000 0.708 14 V HN 0.093 nan 8.190 nan 0.000 0.490 15 K N -1.557 118.808 120.400 -0.059 0.000 2.413 15 K HA 0.209 4.529 4.320 0.000 0.000 0.204 15 K C 0.305 177.027 176.600 0.203 0.000 1.041 15 K CA -0.602 55.722 56.287 0.061 0.000 1.082 15 K CB 0.203 32.743 32.500 0.066 0.000 0.871 15 K HN 0.420 nan 8.250 nan 0.000 0.535 21 G N 0.230 109.025 108.800 -0.008 0.000 2.594 21 G HA2 -0.298 3.662 3.960 0.000 0.000 0.297 21 G HA3 -0.298 3.662 3.960 0.000 0.000 0.297 21 G C 0.643 175.545 174.900 0.003 0.000 1.273 21 G CA 0.789 45.877 45.100 -0.020 0.000 0.974 21 G HN 1.198 nan 8.290 nan 0.000 0.552 22 N N 0.038 118.739 118.700 0.001 0.000 2.322 22 N HA 0.036 4.776 4.740 0.000 0.000 0.194 22 N C 1.750 177.284 175.510 0.040 0.000 1.126 22 N CA 0.894 53.956 53.050 0.020 0.000 0.845 22 N CB -0.205 38.291 38.487 0.016 0.000 0.976 22 N HN 0.492 nan 8.380 nan 0.000 0.475 23 c N 0.651 119.285 118.600 0.057 0.000 2.437 23 c HA 0.015 4.585 4.570 0.000 0.000 0.283 23 c C 1.931 176.071 174.090 0.082 0.000 1.424 23 c CA 0.339 56.734 56.329 0.110 0.000 1.782 23 c CB -0.497 42.151 42.510 0.229 0.000 1.833 23 c HN 0.394 nan 8.230 nan 0.000 0.532 24 Q N 0.855 120.689 119.800 0.057 0.000 2.280 24 Q HA 0.182 4.522 4.340 0.000 0.000 0.201 24 Q C 0.862 176.876 176.000 0.024 0.000 0.890 24 Q CA 0.359 56.181 55.803 0.033 0.000 0.947 24 Q CB 0.087 28.841 28.738 0.028 0.000 1.081 24 Q HN 0.708 nan 8.270 nan 0.000 0.502 25 K N 0.421 120.840 120.400 0.031 0.000 2.731 25 K HA 0.145 4.465 4.320 0.000 0.000 0.284 25 K C 0.109 176.726 176.600 0.029 0.000 1.027 25 K CA -0.396 55.908 56.287 0.028 0.000 1.040 25 K CB 0.411 32.930 32.500 0.032 0.000 1.334 25 K HN -0.183 nan 8.250 nan 0.000 0.498 26 D N 0.056 120.475 120.400 0.032 0.000 2.503 26 D HA 0.089 4.729 4.640 0.000 0.000 0.218 26 D C -0.156 176.171 176.300 0.046 0.000 1.183 26 D CA 0.228 54.246 54.000 0.030 0.000 0.827 26 D CB 0.544 41.358 40.800 0.023 0.000 1.034 26 D HN 0.223 nan 8.370 nan 0.000 0.510 27 R N 1.002 121.541 120.500 0.065 0.000 2.989 27 R HA 0.227 4.567 4.340 0.000 0.000 0.340 27 R C 0.005 176.382 176.300 0.127 0.000 1.205 27 R CA -0.399 55.761 56.100 0.101 0.000 1.235 27 R CB 0.919 31.279 30.300 0.099 0.000 1.394 27 R HN -0.078 nan 8.270 nan 0.000 0.598 28 Q N 0.382 120.242 119.800 0.099 0.000 2.212 28 Q HA 0.435 4.775 4.340 0.000 0.000 0.238 28 Q C -0.145 175.915 176.000 0.099 0.000 0.955 28 Q CA -0.076 55.786 55.803 0.098 0.000 0.906 28 Q CB 2.138 30.907 28.738 0.051 0.000 1.215 28 Q HN 0.127 nan 8.270 nan 0.000 0.478 29 S N 1.275 117.020 115.700 0.075 0.000 2.632 29 S HA 0.672 5.142 4.470 0.000 0.000 0.289 29 S C -2.441 172.055 174.600 -0.173 0.000 1.115 29 S CA -1.117 57.034 58.200 -0.081 0.000 0.889 29 S CB 2.192 65.286 63.200 -0.176 0.000 1.116 29 S HN 0.433 nan 8.310 nan 0.000 0.486 30 P HA 0.587 nan 4.420 nan 0.000 0.282 30 P C -0.933 176.086 177.300 -0.469 0.000 1.287 30 P CA -0.617 61.998 63.100 -0.808 0.000 0.792 30 P CB 0.447 31.508 31.700 -1.065 0.000 1.163 31 I N -3.996 116.299 120.570 -0.459 0.000 3.174 31 I HA 0.587 4.757 4.170 0.000 0.000 0.313 31 I C -0.739 175.228 176.117 -0.249 0.000 1.155 31 I CA -1.399 59.711 61.300 -0.316 0.000 0.977 31 I CB 2.038 39.781 38.000 -0.429 0.000 1.248 31 I HN 0.071 nan 8.210 nan 0.000 0.453 32 N N 2.401 120.966 118.700 -0.225 0.000 2.488 32 N HA 0.472 5.212 4.740 0.000 0.000 0.274 32 N C -1.269 174.092 175.510 -0.249 0.000 1.111 32 N CA -0.275 52.650 53.050 -0.207 0.000 0.974 32 N CB 0.848 39.241 38.487 -0.155 0.000 1.089 32 N HN 0.629 nan 8.380 nan 0.000 0.465 33 I N 3.687 124.090 120.570 -0.278 0.000 2.330 33 I HA 0.183 4.353 4.170 0.000 0.000 0.286 33 I C -0.449 175.469 176.117 -0.331 0.000 1.025 33 I CA -1.026 60.053 61.300 -0.368 0.000 1.197 33 I CB 1.375 39.032 38.000 -0.571 0.000 1.358 33 I HN 0.262 nan 8.210 nan 0.000 0.467 34 V N 6.154 125.926 119.914 -0.236 0.000 2.381 34 V HA -0.032 4.088 4.120 0.000 0.000 0.257 34 V C 1.597 177.593 176.094 -0.163 0.000 1.057 34 V CA 0.261 62.463 62.300 -0.164 0.000 1.013 34 V CB 0.568 32.327 31.823 -0.106 0.000 1.069 34 V HN 0.928 nan 8.190 nan 0.000 0.484 35 T N 1.081 115.533 114.554 -0.169 0.000 2.833 35 T HA -0.213 4.137 4.350 0.000 0.000 0.269 35 T C 1.804 176.537 174.700 0.055 0.000 1.054 35 T CA 1.770 63.819 62.100 -0.086 0.000 1.135 35 T CB -0.459 68.419 68.868 0.016 0.000 0.869 35 T HN 0.736 nan 8.240 nan 0.000 0.466 36 T N -0.365 114.198 114.554 0.015 0.000 3.035 36 T HA 0.130 4.480 4.350 0.000 0.000 0.268 36 T C 1.672 176.382 174.700 0.016 0.000 1.109 36 T CA 0.513 62.627 62.100 0.024 0.000 1.119 36 T CB -0.349 68.523 68.868 0.008 0.000 0.900 36 T HN 0.472 nan 8.240 nan 0.000 0.503 37 K N 1.172 121.571 120.400 -0.001 0.000 2.404 37 K HA 0.462 4.782 4.320 0.000 0.000 0.194 37 K C 0.555 177.166 176.600 0.018 0.000 1.023 37 K CA -0.105 56.180 56.287 -0.002 0.000 1.094 37 K CB 0.423 32.908 32.500 -0.025 0.000 0.841 37 K HN 0.388 nan 8.250 nan 0.000 0.523 38 A N 2.351 125.203 122.820 0.053 0.000 2.269 38 A HA 0.213 4.533 4.320 0.000 0.000 0.302 38 A C -0.478 177.160 177.584 0.091 0.000 1.266 38 A CA -0.534 51.566 52.037 0.105 0.000 0.894 38 A CB 0.152 19.302 19.000 0.250 0.000 1.147 38 A HN 0.107 nan 8.150 nan 0.000 0.537 39 K N 1.875 122.309 120.400 0.057 0.000 2.185 39 K HA 0.442 4.762 4.320 0.000 0.000 0.271 39 K C -0.425 176.183 176.600 0.013 0.000 1.013 39 K CA -0.722 55.583 56.287 0.031 0.000 0.943 39 K CB 1.297 33.808 32.500 0.018 0.000 0.998 39 K HN 0.364 nan 8.250 nan 0.000 0.468 40 V N 2.176 122.086 119.914 -0.007 0.000 2.655 40 V HA -0.023 4.097 4.120 0.000 0.000 0.300 40 V C 0.091 176.160 176.094 -0.042 0.000 1.044 40 V CA 0.161 62.436 62.300 -0.041 0.000 1.095 40 V CB 0.683 32.482 31.823 -0.040 0.000 0.952 40 V HN 0.770 nan 8.190 nan 0.000 0.485 41 D N 3.242 123.602 120.400 -0.067 0.000 2.593 41 D HA 0.312 4.952 4.640 0.000 0.000 0.251 41 D C 0.455 176.707 176.300 -0.080 0.000 1.140 41 D CA -0.674 53.293 54.000 -0.056 0.000 0.855 41 D CB 1.940 42.715 40.800 -0.040 0.000 1.267 41 D HN 0.447 nan 8.370 nan 0.000 0.532 42 K N 1.065 121.427 120.400 -0.063 0.000 2.486 42 K HA -0.016 4.304 4.320 0.000 0.000 0.194 42 K C 1.678 178.239 176.600 -0.065 0.000 1.033 42 K CA 0.139 56.385 56.287 -0.069 0.000 1.004 42 K CB 0.478 32.947 32.500 -0.051 0.000 0.798 42 K HN 0.071 nan 8.250 nan 0.000 0.495 43 K N 0.694 121.062 120.400 -0.054 0.000 2.360 43 K HA 0.015 4.335 4.320 0.000 0.000 0.201 43 K C 0.730 177.289 176.600 -0.068 0.000 1.046 43 K CA 0.644 56.901 56.287 -0.050 0.000 0.945 43 K CB -0.402 32.076 32.500 -0.036 0.000 0.750 43 K HN 0.245 nan 8.250 nan 0.000 0.464 44 L N 1.251 122.422 121.223 -0.088 0.000 2.375 44 L HA 0.314 4.654 4.340 0.000 0.000 0.276 44 L C 0.987 177.793 176.870 -0.107 0.000 1.162 44 L CA -0.672 54.116 54.840 -0.085 0.000 0.991 44 L CB 0.192 42.164 42.059 -0.144 0.000 1.315 44 L HN 0.162 nan 8.230 nan 0.000 0.431 45 G N 2.284 111.015 108.800 -0.115 0.000 2.537 45 G HA2 0.423 4.383 3.960 0.000 0.000 0.297 45 G HA3 0.423 4.383 3.960 0.000 0.000 0.297 45 G C -0.084 174.708 174.900 -0.181 0.000 1.310 45 G CA -0.834 44.186 45.100 -0.133 0.000 1.027 45 G HN 0.704 nan 8.290 nan 0.000 0.505 46 R N -1.480 118.883 120.500 -0.228 0.000 2.679 46 R HA 0.212 4.552 4.340 0.000 0.000 0.268 46 R C -0.972 174.956 176.300 -0.620 0.000 1.044 46 R CA -0.258 55.664 56.100 -0.297 0.000 1.105 46 R CB 0.226 30.328 30.300 -0.330 0.000 0.989 46 R HN 0.192 nan 8.270 nan 0.000 0.447 47 F N 1.481 121.163 119.950 -0.447 0.000 2.418 47 F HA 0.271 4.798 4.527 0.000 0.000 0.341 47 F C 0.027 175.310 175.800 -0.861 0.000 1.120 47 F CA 0.117 57.734 58.000 -0.639 0.000 1.232 47 F CB 0.594 39.193 39.000 -0.669 0.000 1.175 47 F HN 0.326 nan 8.300 nan 0.000 0.569 48 F N 2.140 121.969 119.950 -0.202 0.000 2.508 48 F HA 0.569 5.096 4.527 -0.000 0.000 0.325 48 F C -0.431 175.157 175.800 -0.353 0.000 1.090 48 F CA -1.013 56.911 58.000 -0.127 0.000 0.945 48 F CB 1.136 40.114 39.000 -0.037 0.000 1.156 48 F HN 0.196 nan 8.300 nan 0.000 0.463 49 F N -0.730 119.303 119.950 0.138 0.000 2.697 49 F HA 0.540 5.067 4.527 0.000 0.000 0.386 49 F C 1.503 177.393 175.800 0.149 0.000 1.154 49 F CA -0.616 57.369 58.000 -0.025 0.000 1.108 49 F CB 0.392 39.182 39.000 -0.349 0.000 1.429 49 F HN 0.588 nan 8.300 nan 0.000 0.509 50 G N -0.470 108.510 108.800 0.300 0.000 2.359 50 G HA2 -0.394 3.566 3.960 0.000 0.000 0.311 50 G HA3 -0.394 3.566 3.960 0.000 0.000 0.311 50 G C 0.956 176.022 174.900 0.277 0.000 1.025 50 G CA 1.625 46.874 45.100 0.248 0.000 0.694 50 G HN 0.603 nan 8.290 nan 0.000 0.542 51 Y N 1.106 121.520 120.300 0.191 0.000 2.373 51 Y HA -0.019 4.531 4.550 0.000 0.000 0.293 51 Y C 2.616 178.570 175.900 0.090 0.000 1.129 51 Y CA 1.492 59.680 58.100 0.147 0.000 1.226 51 Y CB 0.054 38.579 38.460 0.108 0.000 1.000 51 Y HN 0.502 nan 8.280 nan 0.000 0.549 52 D N 0.295 120.833 120.400 0.230 0.000 2.317 52 D HA -0.111 4.529 4.640 0.000 0.000 0.211 52 D C 0.606 176.962 176.300 0.092 0.000 0.966 52 D CA 0.300 54.378 54.000 0.129 0.000 0.876 52 D CB -0.396 40.470 40.800 0.110 0.000 0.927 52 D HN 0.196 nan 8.370 nan 0.000 0.519 53 K N 1.396 121.855 120.400 0.098 0.000 2.339 53 K HA 0.043 4.363 4.320 0.000 0.000 0.286 53 K C -0.067 176.539 176.600 0.010 0.000 1.050 53 K CA -0.555 55.757 56.287 0.041 0.000 0.956 53 K CB 0.675 33.189 32.500 0.024 0.000 0.990 53 K HN -0.301 nan 8.250 nan 0.000 0.475 54 K N 3.945 124.329 120.400 -0.027 0.000 2.379 54 K HA 0.057 4.377 4.320 0.000 0.000 0.284 54 K C -0.381 176.111 176.600 -0.181 0.000 1.044 54 K CA 0.108 56.358 56.287 -0.062 0.000 0.974 54 K CB 1.307 33.780 32.500 -0.046 0.000 0.962 54 K HN 0.658 nan 8.250 nan 0.000 0.474 55 Q N -0.005 119.601 119.800 -0.323 0.000 2.544 55 Q HA 0.302 4.642 4.340 0.000 0.000 0.291 55 Q C -1.159 174.484 176.000 -0.595 0.000 1.068 55 Q CA -0.691 54.737 55.803 -0.626 0.000 0.785 55 Q CB 2.211 30.163 28.738 -1.310 0.000 1.481 55 Q HN 0.635 nan 8.270 nan 0.000 0.430 56 T N -1.677 112.565 114.554 -0.521 0.000 2.756 56 T HA 0.626 4.976 4.350 0.000 0.000 0.290 56 T C -1.155 173.376 174.700 -0.282 0.000 0.985 56 T CA -0.516 61.403 62.100 -0.301 0.000 0.955 56 T CB 0.141 68.914 68.868 -0.158 0.000 0.930 56 T HN 0.359 nan 8.240 nan 0.000 0.451 57 W N 1.683 122.955 121.300 -0.047 0.000 2.512 57 W HA 0.485 5.145 4.660 -0.000 0.000 0.335 57 W C 0.356 176.856 176.519 -0.033 0.000 1.088 57 W CA -0.940 56.379 57.345 -0.044 0.000 1.236 57 W CB 1.240 30.665 29.460 -0.059 0.000 1.307 57 W HN 0.502 nan 8.180 nan 0.000 0.567 58 T N 2.366 117.054 114.554 0.224 0.000 2.870 58 T HA 0.287 4.637 4.350 0.000 0.000 0.300 58 T C -0.628 174.146 174.700 0.123 0.000 0.989 58 T CA -0.211 61.969 62.100 0.133 0.000 1.139 58 T CB 0.875 69.802 68.868 0.098 0.000 0.920 58 T HN 0.324 nan 8.240 nan 0.000 0.537 59 V N 4.507 124.470 119.914 0.082 0.000 2.789 59 V HA 0.660 4.780 4.120 0.000 0.000 0.311 59 V C -1.336 174.789 176.094 0.052 0.000 1.073 59 V CA -0.650 61.686 62.300 0.059 0.000 0.921 59 V CB 1.903 33.749 31.823 0.039 0.000 1.009 59 V HN 1.018 nan 8.190 nan 0.000 0.426 60 Q N 4.071 123.909 119.800 0.062 0.000 2.456 60 Q HA 0.519 4.859 4.340 0.000 0.000 0.284 60 Q C -1.391 174.653 176.000 0.074 0.000 1.061 60 Q CA -0.941 54.897 55.803 0.059 0.000 0.799 60 Q CB 2.139 30.911 28.738 0.056 0.000 1.445 60 Q HN 0.617 nan 8.270 nan 0.000 0.411 61 N N 1.468 120.205 118.700 0.061 0.000 2.457 61 N HA 0.090 4.830 4.740 0.000 0.000 0.250 61 N C -0.727 174.806 175.510 0.039 0.000 0.982 61 N CA -0.322 52.769 53.050 0.069 0.000 0.941 61 N CB 0.733 39.257 38.487 0.061 0.000 1.120 61 N HN 0.720 nan 8.380 nan 0.000 0.505 62 N N 2.994 121.719 118.700 0.041 0.000 2.251 62 N HA 0.167 4.907 4.740 0.000 0.000 0.217 62 N C 1.044 176.441 175.510 -0.189 0.000 1.124 62 N CA 0.218 53.263 53.050 -0.009 0.000 0.843 62 N CB -0.024 38.516 38.487 0.087 0.000 1.024 62 N HN 0.673 nan 8.380 nan 0.000 0.501 63 G N 0.163 108.865 108.800 -0.163 0.000 2.234 63 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 63 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 63 G C 0.648 175.369 174.900 -0.299 0.000 0.987 63 G CA 0.689 45.622 45.100 -0.278 0.000 0.625 63 G HN 0.582 nan 8.290 nan 0.000 0.532 64 H N -0.880 118.279 119.070 0.148 0.000 3.205 64 H HA 0.507 5.063 4.556 0.000 0.000 0.252 64 H C 1.074 176.529 175.328 0.213 0.000 1.015 64 H CA 1.068 57.285 56.048 0.282 0.000 1.192 64 H CB 1.110 31.068 29.762 0.327 0.000 1.474 64 H HN 0.555 nan 8.280 nan 0.000 0.484 65 S N -0.038 115.812 115.700 0.250 0.000 2.655 65 S HA 0.350 4.820 4.470 0.000 0.000 0.266 65 S C -1.743 173.066 174.600 0.349 0.000 1.149 65 S CA -0.469 57.893 58.200 0.270 0.000 0.818 65 S CB 1.360 64.684 63.200 0.207 0.000 1.130 65 S HN -0.014 nan 8.310 nan 0.000 0.476 66 V N 3.216 123.414 119.914 0.475 0.000 2.427 66 V HA 0.794 4.914 4.120 0.000 0.000 0.286 66 V C -0.510 175.746 176.094 0.270 0.000 1.034 66 V CA -0.434 62.047 62.300 0.302 0.000 0.893 66 V CB 1.087 33.055 31.823 0.241 0.000 0.982 66 V HN 0.877 nan 8.190 nan 0.000 0.452 67 M N 9.080 128.793 119.600 0.188 0.000 2.259 67 M HA 0.571 5.051 4.480 0.000 0.000 0.304 67 M C -0.800 175.554 176.300 0.092 0.000 1.019 67 M CA -0.723 54.681 55.300 0.173 0.000 0.922 67 M CB 1.779 34.479 32.600 0.168 0.000 1.600 67 M HN 0.846 nan 8.290 nan 0.000 0.433 68 M N 5.093 124.713 119.600 0.034 0.000 2.264 68 M HA 0.502 4.982 4.480 0.000 0.000 0.352 68 M C -1.989 174.280 176.300 -0.053 0.000 1.173 68 M CA -0.591 54.687 55.300 -0.038 0.000 1.075 68 M CB 1.081 33.585 32.600 -0.159 0.000 1.621 68 M HN 0.644 nan 8.290 nan 0.000 0.457 69 L N 4.901 126.138 121.223 0.022 0.000 2.264 69 L HA 0.318 4.658 4.340 0.000 0.000 0.289 69 L C 0.563 177.476 176.870 0.072 0.000 1.044 69 L CA -0.372 54.497 54.840 0.049 0.000 0.807 69 L CB 1.215 43.327 42.059 0.089 0.000 1.192 69 L HN 0.932 nan 8.230 nan 0.000 0.425 70 L N 1.680 122.899 121.223 -0.008 0.000 2.513 70 L HA 0.129 4.469 4.340 0.000 0.000 0.222 70 L C 0.636 177.614 176.870 0.181 0.000 1.096 70 L CA 0.137 54.969 54.840 -0.013 0.000 0.857 70 L CB -0.067 41.851 42.059 -0.234 0.000 1.026 70 L HN 0.711 nan 8.230 nan 0.000 0.469 71 E N 1.142 121.409 120.200 0.112 0.000 2.586 71 E HA -0.228 4.122 4.350 0.000 0.000 0.259 71 E C -0.554 176.104 176.600 0.096 0.000 1.107 71 E CA 0.309 56.773 56.400 0.106 0.000 0.754 71 E CB -1.306 28.469 29.700 0.125 0.000 1.335 71 E HN 0.597 nan 8.360 nan 0.000 0.411 77 A N 0.896 123.816 122.820 0.166 0.000 2.583 77 A HA 0.878 5.198 4.320 0.000 0.000 0.289 77 A C -1.166 176.597 177.584 0.298 0.000 1.151 77 A CA -0.346 51.822 52.037 0.219 0.000 0.695 77 A CB 1.653 20.706 19.000 0.088 0.000 1.290 77 A HN 0.129 nan 8.150 nan 0.000 0.419 78 S N -0.918 115.053 115.700 0.452 0.000 2.565 78 S HA 0.792 5.262 4.470 0.000 0.000 0.269 78 S C -0.823 174.025 174.600 0.413 0.000 1.153 78 S CA -0.151 58.308 58.200 0.431 0.000 0.835 78 S CB 0.827 64.189 63.200 0.270 0.000 1.122 78 S HN 1.972 nan 8.310 nan 0.000 0.462 79 I N -0.993 119.729 120.570 0.254 0.000 3.042 79 I HA 0.954 5.124 4.170 0.000 0.000 0.310 79 I C -0.496 175.669 176.117 0.080 0.000 1.117 79 I CA -0.866 60.434 61.300 -0.001 0.000 1.003 79 I CB 2.118 39.934 38.000 -0.307 0.000 1.228 79 I HN 1.035 nan 8.210 nan 0.000 0.443 80 S N 1.584 117.318 115.700 0.058 0.000 2.790 80 S HA 0.941 5.411 4.470 0.000 0.000 0.292 80 S C 0.112 174.732 174.600 0.034 0.000 1.197 80 S CA -0.265 57.993 58.200 0.098 0.000 0.851 80 S CB 0.764 64.047 63.200 0.138 0.000 1.217 80 S HN 2.350 nan 8.310 nan 0.000 0.526 81 G N 0.352 109.166 108.800 0.024 0.000 2.569 81 G HA2 0.269 4.229 3.960 0.000 0.000 0.259 81 G HA3 0.269 4.229 3.960 0.000 0.000 0.259 81 G C 1.113 175.653 174.900 -0.600 0.000 1.263 81 G CA 0.994 45.997 45.100 -0.163 0.000 0.928 81 G HN 2.652 nan 8.290 nan 0.000 0.572 82 G N -1.238 106.963 108.800 -0.998 0.000 2.225 82 G HA2 0.329 4.289 3.960 0.000 0.000 0.267 82 G HA3 0.329 4.289 3.960 0.000 0.000 0.267 82 G C 2.059 176.530 174.900 -0.716 0.000 1.024 82 G CA 0.934 45.052 45.100 -1.636 0.000 0.784 82 G HN 3.052 nan 8.290 nan 0.000 0.507 83 G N -1.844 106.738 108.800 -0.363 0.000 2.189 83 G HA2 -0.276 3.684 3.960 0.000 0.000 0.267 83 G HA3 -0.276 3.684 3.960 0.000 0.000 0.267 83 G C 0.547 175.356 174.900 -0.152 0.000 0.975 83 G CA 0.758 45.749 45.100 -0.181 0.000 0.644 83 G HN 1.367 nan 8.290 nan 0.000 0.537 84 L N 0.966 122.070 121.223 -0.199 0.000 2.417 84 L HA 0.304 4.644 4.340 0.000 0.000 0.268 84 L C -0.045 176.847 176.870 0.038 0.000 1.158 84 L CA -1.443 53.344 54.840 -0.088 0.000 0.819 84 L CB 0.775 42.747 42.059 -0.145 0.000 1.112 84 L HN -0.031 nan 8.230 nan 0.000 0.458 85 P HA 0.067 nan 4.420 nan 0.000 0.237 85 P C -0.134 177.217 177.300 0.084 0.000 1.178 85 P CA 0.540 63.691 63.100 0.085 0.000 0.766 85 P CB 0.594 32.341 31.700 0.078 0.000 0.876 86 A N -0.593 122.318 122.820 0.152 0.000 2.540 86 A HA 0.629 4.949 4.320 0.000 0.000 0.291 86 A C -3.192 174.488 177.584 0.159 0.000 1.083 86 A CA -1.367 50.711 52.037 0.069 0.000 0.650 86 A CB 0.402 19.363 19.000 -0.065 0.000 1.292 86 A HN -0.239 nan 8.150 nan 0.000 0.435 87 P HA 0.488 nan 4.420 nan 0.000 0.271 87 P C -1.440 175.928 177.300 0.112 0.000 1.218 87 P CA 0.407 63.596 63.100 0.149 0.000 0.780 87 P CB 0.102 31.855 31.700 0.088 0.000 0.901 88 Y N 0.271 120.612 120.300 0.069 0.000 2.376 88 Y HA 0.324 4.874 4.550 -0.000 0.000 0.340 88 Y C 0.659 176.685 175.900 0.210 0.000 0.965 88 Y CA -0.454 57.712 58.100 0.110 0.000 1.078 88 Y CB 1.842 40.353 38.460 0.085 0.000 1.193 88 Y HN 0.266 nan 8.280 nan 0.000 0.452 89 Q N 2.045 122.010 119.800 0.276 0.000 2.261 89 Q HA 0.652 4.992 4.340 0.000 0.000 0.252 89 Q C -0.439 175.670 176.000 0.182 0.000 0.915 89 Q CA -0.879 55.060 55.803 0.228 0.000 0.915 89 Q CB 1.570 30.378 28.738 0.116 0.000 1.204 89 Q HN 0.783 nan 8.270 nan 0.000 0.421 90 A N 2.841 125.713 122.820 0.086 0.000 2.454 90 A HA 0.118 4.438 4.320 0.000 0.000 0.260 90 A C 0.425 177.913 177.584 -0.160 0.000 1.106 90 A CA -0.169 51.678 52.037 -0.316 0.000 0.780 90 A CB 0.340 19.185 19.000 -0.258 0.000 1.044 90 A HN 0.651 nan 8.150 nan 0.000 0.498 91 K N 0.608 120.905 120.400 -0.171 0.000 2.240 91 K HA 0.117 4.437 4.320 0.000 0.000 0.202 91 K C 0.238 176.804 176.600 -0.057 0.000 1.053 91 K CA 1.114 57.367 56.287 -0.058 0.000 0.973 91 K CB 0.157 32.653 32.500 -0.007 0.000 0.924 91 K HN 0.984 nan 8.250 nan 0.000 0.477 92 Q N -0.515 119.239 119.800 -0.077 0.000 2.578 92 Q HA 0.564 4.904 4.340 0.000 0.000 0.284 92 Q C -1.448 174.534 176.000 -0.031 0.000 0.960 92 Q CA -0.783 55.003 55.803 -0.029 0.000 0.809 92 Q CB 1.757 30.540 28.738 0.075 0.000 1.462 92 Q HN 0.050 nan 8.270 nan 0.000 0.392 93 L N 1.993 123.195 121.223 -0.034 0.000 2.408 93 L HA 0.757 5.097 4.340 0.000 0.000 0.268 93 L C -1.344 175.567 176.870 0.068 0.000 0.986 93 L CA -0.425 54.392 54.840 -0.038 0.000 0.820 93 L CB 1.824 43.789 42.059 -0.157 0.000 1.303 93 L HN 1.012 nan 8.230 nan 0.000 0.411 94 H N 3.057 122.203 119.070 0.127 0.000 2.943 94 H HA 0.722 5.278 4.556 0.000 0.000 0.323 94 H C -1.832 173.571 175.328 0.126 0.000 1.296 94 H CA -1.035 55.093 56.048 0.133 0.000 1.155 94 H CB 1.979 31.825 29.762 0.141 0.000 1.882 94 H HN 0.548 nan 8.280 nan 0.000 0.553 95 L N 0.203 121.563 121.223 0.228 0.000 2.359 95 L HA 0.416 4.756 4.340 0.000 0.000 0.256 95 L C -0.552 176.347 176.870 0.049 0.000 1.026 95 L CA -0.687 54.242 54.840 0.149 0.000 0.828 95 L CB 2.337 44.493 42.059 0.161 0.000 1.406 95 L HN 0.619 nan 8.230 nan 0.000 0.413 96 H N -0.276 118.923 119.070 0.216 0.000 2.637 96 H HA 0.613 5.169 4.556 0.000 0.000 0.363 96 H C -1.575 173.817 175.328 0.105 0.000 1.131 96 H CA -0.584 55.452 56.048 -0.020 0.000 1.183 96 H CB 2.238 31.974 29.762 -0.044 0.000 1.637 96 H HN 0.717 nan 8.280 nan 0.000 0.531 97 W N 0.859 122.159 121.300 -0.000 0.000 2.989 97 W HA 0.583 5.243 4.660 -0.000 0.000 0.344 97 W C -1.258 175.232 176.519 -0.047 0.000 1.233 97 W CA -0.820 56.486 57.345 -0.063 0.000 1.187 97 W CB 0.822 30.177 29.460 -0.174 0.000 1.443 97 W HN 0.492 nan 8.180 nan 0.000 0.573 98 S N -0.624 115.179 115.700 0.171 0.000 2.855 98 S HA 0.442 4.912 4.470 0.000 0.000 0.308 98 S C -0.227 174.475 174.600 0.170 0.000 1.077 98 S CA 0.117 58.365 58.200 0.079 0.000 0.896 98 S CB 0.865 64.031 63.200 -0.057 0.000 1.339 98 S HN 0.640 nan 8.310 nan 0.000 0.602 99 D N 0.366 120.800 120.400 0.057 0.000 2.440 99 D HA 0.289 4.929 4.640 0.000 0.000 0.216 99 D C -0.054 176.222 176.300 -0.041 0.000 1.150 99 D CA 0.042 54.067 54.000 0.042 0.000 0.832 99 D CB -0.193 40.637 40.800 0.050 0.000 0.992 99 D HN 0.268 nan 8.370 nan 0.000 0.502 100 L N 0.734 121.873 121.223 -0.139 0.000 2.370 100 L HA 0.369 4.709 4.340 0.000 0.000 0.266 100 L C -1.690 174.983 176.870 -0.328 0.000 1.002 100 L CA -2.198 52.483 54.840 -0.265 0.000 0.818 100 L CB 2.999 44.747 42.059 -0.518 0.000 1.325 100 L HN -0.364 nan 8.230 nan 0.000 0.418 101 P HA -0.137 nan 4.420 nan 0.000 0.226 101 P C 0.328 177.578 177.300 -0.084 0.000 1.153 101 P CA 1.210 64.255 63.100 -0.090 0.000 0.777 101 P CB -0.024 31.688 31.700 0.021 0.000 0.794 102 Y N -0.856 119.424 120.300 -0.034 0.000 2.584 102 Y HA 0.431 4.981 4.550 0.000 0.000 0.254 102 Y C 1.099 176.968 175.900 -0.051 0.000 1.177 102 Y CA -0.771 57.294 58.100 -0.060 0.000 1.216 102 Y CB -0.276 38.132 38.460 -0.086 0.000 1.172 102 Y HN -0.101 nan 8.280 nan 0.000 0.529 103 K N -0.439 119.797 120.400 -0.273 0.000 2.589 103 K HA 0.475 4.795 4.320 0.000 0.000 0.198 103 K C 0.794 177.358 176.600 -0.060 0.000 1.114 103 K CA 0.306 56.487 56.287 -0.177 0.000 1.070 103 K CB 0.502 32.849 32.500 -0.255 0.000 0.860 103 K HN 0.208 nan 8.250 nan 0.000 0.536 104 G N 1.033 109.845 108.800 0.020 0.000 3.020 104 G HA2 0.009 3.969 3.960 0.000 0.000 0.217 104 G HA3 0.009 3.969 3.960 0.000 0.000 0.217 104 G C 0.356 175.332 174.900 0.126 0.000 1.144 104 G CA -0.013 45.122 45.100 0.058 0.000 0.760 104 G HN 0.357 nan 8.290 nan 0.000 0.548 105 S N -0.448 115.371 115.700 0.197 0.000 2.632 105 S HA 0.421 4.891 4.470 0.000 0.000 0.271 105 S C 0.608 175.293 174.600 0.142 0.000 1.260 105 S CA -0.479 57.844 58.200 0.204 0.000 1.010 105 S CB 2.283 65.652 63.200 0.281 0.000 0.965 105 S HN 0.232 nan 8.310 nan 0.000 0.534 106 E N 0.558 120.793 120.200 0.059 0.000 2.057 106 E HA 0.017 4.367 4.350 0.000 0.000 0.190 106 E C -0.099 176.396 176.600 -0.174 0.000 0.969 106 E CA 0.576 56.926 56.400 -0.083 0.000 0.812 106 E CB -0.209 29.368 29.700 -0.205 0.000 0.777 106 E HN 0.746 nan 8.360 nan 0.000 0.455 107 H N 0.588 119.607 119.070 -0.086 0.000 2.679 107 H HA 0.115 4.671 4.556 0.000 0.000 0.369 107 H C 0.070 175.278 175.328 -0.200 0.000 1.178 107 H CA 0.177 56.128 56.048 -0.162 0.000 1.419 107 H CB 0.878 30.557 29.762 -0.139 0.000 1.458 107 H HN 0.008 nan 8.280 nan 0.000 0.605 108 S N 1.424 117.028 115.700 -0.160 0.000 2.599 108 S HA 0.605 5.075 4.470 0.000 0.000 0.294 108 S C -1.110 173.426 174.600 -0.107 0.000 1.094 108 S CA -1.128 56.932 58.200 -0.233 0.000 0.931 108 S CB 1.292 64.115 63.200 -0.628 0.000 1.093 108 S HN 0.443 nan 8.310 nan 0.000 0.488 109 L N 1.806 123.039 121.223 0.016 0.000 2.298 109 L HA 0.470 4.810 4.340 0.000 0.000 0.284 109 L C -0.694 176.149 176.870 -0.044 0.000 1.013 109 L CA -0.601 54.206 54.840 -0.055 0.000 0.824 109 L CB 0.913 43.001 42.059 0.048 0.000 1.221 109 L HN 0.779 nan 8.230 nan 0.000 0.418 110 D N 3.318 123.655 120.400 -0.106 0.000 2.708 110 D HA -0.198 4.442 4.640 0.000 0.000 0.236 110 D C 1.241 177.512 176.300 -0.049 0.000 1.146 110 D CA 1.465 55.423 54.000 -0.069 0.000 0.662 110 D CB -0.751 40.027 40.800 -0.036 0.000 1.059 110 D HN 1.109 nan 8.370 nan 0.000 0.428 111 G N -0.410 108.351 108.800 -0.064 0.000 2.189 111 G HA2 -0.378 3.582 3.960 0.000 0.000 0.267 111 G HA3 -0.378 3.582 3.960 0.000 0.000 0.267 111 G C 0.152 175.061 174.900 0.016 0.000 0.975 111 G CA 0.736 45.819 45.100 -0.027 0.000 0.644 111 G HN 0.520 nan 8.290 nan 0.000 0.537 112 E N 0.790 120.975 120.200 -0.024 0.000 2.227 112 E HA 0.433 4.783 4.350 0.000 0.000 0.282 112 E C 0.007 176.538 176.600 -0.115 0.000 1.015 112 E CA -0.570 55.789 56.400 -0.068 0.000 0.823 112 E CB 0.615 30.195 29.700 -0.200 0.000 1.081 112 E HN 0.527 nan 8.360 nan 0.000 0.396 113 H N 2.246 121.222 119.070 -0.157 0.000 2.525 113 H HA 0.338 4.894 4.556 0.000 0.000 0.340 113 H C -0.536 174.621 175.328 -0.285 0.000 1.168 113 H CA -0.356 55.677 56.048 -0.025 0.000 1.247 113 H CB 0.943 30.722 29.762 0.028 0.000 1.568 113 H HN 0.350 nan 8.280 nan 0.000 0.536 114 F N -1.176 118.869 119.950 0.159 0.000 2.631 114 F HA 0.362 4.889 4.527 0.000 0.000 0.350 114 F C 1.366 177.211 175.800 0.075 0.000 1.080 114 F CA -0.633 57.430 58.000 0.104 0.000 1.026 114 F CB 0.685 39.736 39.000 0.085 0.000 1.347 114 F HN 0.581 nan 8.300 nan 0.000 0.501 115 A N 0.290 123.241 122.820 0.218 0.000 2.014 115 A HA 0.216 4.536 4.320 0.000 0.000 0.218 115 A C 0.365 178.020 177.584 0.117 0.000 1.163 115 A CA 1.210 53.308 52.037 0.101 0.000 0.652 115 A CB -0.336 18.697 19.000 0.054 0.000 0.808 115 A HN 0.614 nan 8.150 nan 0.000 0.449 116 M N -2.543 117.142 119.600 0.142 0.000 2.755 116 M HA 0.481 4.961 4.480 0.000 0.000 0.273 116 M C -1.163 175.225 176.300 0.147 0.000 1.278 116 M CA -0.449 54.930 55.300 0.131 0.000 0.819 116 M CB 2.183 34.788 32.600 0.008 0.000 1.694 116 M HN 0.163 nan 8.290 nan 0.000 0.460 117 E N 1.690 121.977 120.200 0.146 0.000 2.290 117 E HA 0.592 4.942 4.350 0.000 0.000 0.274 117 E C -2.045 174.583 176.600 0.047 0.000 0.889 117 E CA -0.523 55.948 56.400 0.118 0.000 0.760 117 E CB 2.770 32.546 29.700 0.127 0.000 1.206 117 E HN 0.727 nan 8.360 nan 0.000 0.419 118 M N 4.302 123.973 119.600 0.118 0.000 2.336 118 M HA 0.389 4.869 4.480 0.000 0.000 0.342 118 M C -1.685 174.744 176.300 0.216 0.000 1.128 118 M CA -0.399 54.976 55.300 0.125 0.000 1.016 118 M CB 1.129 33.882 32.600 0.255 0.000 1.665 118 M HN 0.636 nan 8.290 nan 0.000 0.445 119 H N 5.311 124.436 119.070 0.092 0.000 2.589 119 H HA 0.481 5.037 4.556 0.000 0.000 0.335 119 H C -1.150 174.159 175.328 -0.032 0.000 1.019 119 H CA -0.809 55.273 56.048 0.057 0.000 1.213 119 H CB 1.478 31.215 29.762 -0.042 0.000 1.472 119 H HN 0.612 nan 8.280 nan 0.000 0.508 120 I N 4.472 125.197 120.570 0.259 0.000 2.328 120 I HA 0.185 4.355 4.170 0.000 0.000 0.287 120 I C -0.326 175.903 176.117 0.186 0.000 1.012 120 I CA -0.855 60.559 61.300 0.190 0.000 1.195 120 I CB 1.372 39.580 38.000 0.348 0.000 1.350 120 I HN 0.250 nan 8.210 nan 0.000 0.464 121 V N 6.229 126.168 119.914 0.041 0.000 2.432 121 V HA 0.290 4.410 4.120 0.000 0.000 0.275 121 V C -0.341 175.717 176.094 -0.060 0.000 1.043 121 V CA -0.344 61.986 62.300 0.050 0.000 0.925 121 V CB 0.693 32.569 31.823 0.087 0.000 0.985 121 V HN 0.603 nan 8.190 nan 0.000 0.466 122 H N 2.053 121.148 119.070 0.041 0.000 2.797 122 H HA 0.694 5.250 4.556 0.000 0.000 0.372 122 H C -0.516 174.925 175.328 0.188 0.000 1.168 122 H CA -0.876 55.249 56.048 0.128 0.000 1.163 122 H CB 1.717 31.589 29.762 0.183 0.000 1.778 122 H HN 0.711 nan 8.280 nan 0.000 0.551 123 E N 1.131 121.514 120.200 0.305 0.000 2.222 123 E HA 0.254 4.604 4.350 0.000 0.000 0.267 123 E C -0.812 175.764 176.600 -0.040 0.000 0.884 123 E CA -1.053 55.449 56.400 0.170 0.000 0.764 123 E CB 1.417 31.155 29.700 0.064 0.000 1.169 123 E HN 0.416 nan 8.360 nan 0.000 0.413 124 K N 3.325 123.501 120.400 -0.374 0.000 2.484 124 K HA -0.026 4.294 4.320 0.000 0.000 0.280 124 K C -0.169 176.160 176.600 -0.453 0.000 1.013 124 K CA 0.435 56.100 56.287 -1.036 0.000 1.029 124 K CB 0.558 32.580 32.500 -0.796 0.000 0.902 124 K HN 0.587 nan 8.250 nan 0.000 0.481 125 E N 1.032 120.996 120.200 -0.393 0.000 3.570 125 E HA 0.106 4.456 4.350 0.000 0.000 0.298 125 E C 0.880 177.386 176.600 -0.157 0.000 1.489 125 E CA 0.507 56.798 56.400 -0.182 0.000 1.457 125 E CB 0.133 29.774 29.700 -0.098 0.000 1.247 125 E HN 0.871 nan 8.360 nan 0.000 0.778 126 G N -0.582 108.191 108.800 -0.045 0.000 2.184 126 G HA2 -0.320 3.640 3.960 0.000 0.000 0.264 126 G HA3 -0.320 3.640 3.960 0.000 0.000 0.264 126 G C 1.030 175.913 174.900 -0.028 0.000 0.975 126 G CA 0.930 46.011 45.100 -0.030 0.000 0.642 126 G HN 0.468 nan 8.290 nan 0.000 0.536 127 T N 0.441 114.974 114.554 -0.035 0.000 3.035 127 T HA 0.489 4.839 4.350 0.000 0.000 0.259 127 T C 2.128 176.817 174.700 -0.019 0.000 1.078 127 T CA 1.893 63.977 62.100 -0.026 0.000 1.132 127 T CB -0.402 68.445 68.868 -0.034 0.000 0.900 127 T HN 1.237 nan 8.240 nan 0.000 0.480 138 E N 1.062 121.274 120.200 0.020 0.000 2.427 138 E HA -0.069 4.281 4.350 0.000 0.000 0.196 138 E C -0.074 176.535 176.600 0.014 0.000 1.028 138 E CA 0.913 57.325 56.400 0.021 0.000 0.864 138 E CB -0.009 29.706 29.700 0.025 0.000 0.813 138 E HN 0.428 nan 8.360 nan 0.000 0.514 139 D N -0.008 120.411 120.400 0.031 0.000 2.620 139 D HA 0.011 4.651 4.640 0.000 0.000 0.260 139 D C 1.087 177.469 176.300 0.138 0.000 1.367 139 D CA -0.390 53.644 54.000 0.058 0.000 0.805 139 D CB -0.023 40.818 40.800 0.069 0.000 1.096 139 D HN -0.027 nan 8.370 nan 0.000 0.488 140 E N 0.389 120.634 120.200 0.075 0.000 2.160 140 E HA -0.026 4.324 4.350 0.000 0.000 0.195 140 E C 0.100 176.792 176.600 0.155 0.000 0.991 140 E CA 0.779 57.221 56.400 0.070 0.000 0.810 140 E CB 0.349 30.061 29.700 0.021 0.000 0.742 140 E HN 0.468 nan 8.360 nan 0.000 0.466 141 I N 0.091 120.732 120.570 0.117 0.000 2.436 141 I HA 0.262 4.432 4.170 0.000 0.000 0.289 141 I C -0.586 175.498 176.117 -0.055 0.000 1.010 141 I CA -0.583 60.766 61.300 0.080 0.000 1.098 141 I CB 2.032 40.011 38.000 -0.035 0.000 1.266 141 I HN -0.203 nan 8.210 nan 0.000 0.434 142 A N 6.655 129.430 122.820 -0.074 0.000 2.273 142 A HA 0.751 5.071 4.320 0.000 0.000 0.315 142 A C -0.763 176.653 177.584 -0.281 0.000 1.256 142 A CA -0.491 51.312 52.037 -0.389 0.000 0.851 142 A CB 0.801 19.299 19.000 -0.837 0.000 1.172 142 A HN 0.432 nan 8.150 nan 0.000 0.508 143 V N 4.401 124.016 119.914 -0.497 0.000 2.398 143 V HA 0.318 4.438 4.120 0.000 0.000 0.286 143 V C -0.073 175.848 176.094 -0.289 0.000 1.026 143 V CA -0.327 61.706 62.300 -0.444 0.000 0.868 143 V CB 1.327 32.542 31.823 -1.012 0.000 0.982 143 V HN 0.771 nan 8.190 nan 0.000 0.443 144 L N 4.681 125.873 121.223 -0.052 0.000 2.276 144 L HA 0.751 5.091 4.340 0.000 0.000 0.286 144 L C 0.340 177.276 176.870 0.111 0.000 1.061 144 L CA -0.239 54.576 54.840 -0.041 0.000 0.807 144 L CB 1.379 43.511 42.059 0.122 0.000 1.177 144 L HN 0.738 nan 8.230 nan 0.000 0.429 145 A N 4.362 127.194 122.820 0.019 0.000 2.318 145 A HA 0.793 5.113 4.320 0.000 0.000 0.317 145 A C -1.158 176.412 177.584 -0.024 0.000 1.159 145 A CA -0.326 51.887 52.037 0.294 0.000 0.799 145 A CB 0.581 19.858 19.000 0.461 0.000 1.194 145 A HN 0.513 nan 8.150 nan 0.000 0.479 146 F N 2.032 122.169 119.950 0.312 0.000 2.467 146 F HA 0.505 5.032 4.527 -0.000 0.000 0.336 146 F C 0.107 175.972 175.800 0.108 0.000 1.123 146 F CA -0.496 57.629 58.000 0.208 0.000 0.964 146 F CB 1.808 40.890 39.000 0.138 0.000 1.136 146 F HN 0.392 nan 8.300 nan 0.000 0.447 147 L N 3.762 125.068 121.223 0.137 0.000 2.395 147 L HA 0.616 4.956 4.340 0.000 0.000 0.269 147 L C -0.527 176.346 176.870 0.006 0.000 1.133 147 L CA -0.760 54.057 54.840 -0.037 0.000 0.812 147 L CB 1.021 42.778 42.059 -0.503 0.000 1.125 147 L HN 0.297 nan 8.230 nan 0.000 0.452 148 V N 1.926 121.877 119.914 0.062 0.000 2.588 148 V HA 0.442 4.562 4.120 0.000 0.000 0.304 148 V C -0.366 175.806 176.094 0.129 0.000 1.042 148 V CA -0.622 61.702 62.300 0.040 0.000 0.877 148 V CB 1.837 33.636 31.823 -0.040 0.000 0.996 148 V HN 0.903 nan 8.190 nan 0.000 0.425 149 E N 3.596 123.859 120.200 0.106 0.000 2.369 149 E HA 0.855 5.205 4.350 0.000 0.000 0.270 149 E C -0.348 176.268 176.600 0.026 0.000 0.909 149 E CA -0.916 55.564 56.400 0.133 0.000 0.775 149 E CB 2.361 32.201 29.700 0.234 0.000 1.270 149 E HN 0.706 nan 8.360 nan 0.000 0.445 150 A N 0.655 123.477 122.820 0.003 0.000 2.364 150 A HA 0.178 4.498 4.320 0.000 0.000 0.258 150 A C 1.159 178.718 177.584 -0.041 0.000 1.131 150 A CA 0.550 52.557 52.037 -0.050 0.000 0.800 150 A CB -0.089 18.863 19.000 -0.080 0.000 1.086 150 A HN 0.837 nan 8.150 nan 0.000 0.508 151 T N -2.552 112.006 114.554 0.005 0.000 3.051 151 T HA 0.173 4.523 4.350 0.000 0.000 0.255 151 T C 0.689 175.492 174.700 0.171 0.000 1.085 151 T CA 0.704 62.831 62.100 0.045 0.000 1.109 151 T CB -0.110 68.783 68.868 0.042 0.000 0.921 151 T HN 0.622 nan 8.240 nan 0.000 0.488 152 Q N 0.882 120.765 119.800 0.138 0.000 2.226 152 Q HA 0.602 4.942 4.340 0.000 0.000 0.256 152 Q C -0.954 175.141 176.000 0.159 0.000 0.962 152 Q CA -0.918 54.967 55.803 0.137 0.000 0.887 152 Q CB 2.406 31.181 28.738 0.062 0.000 1.282 152 Q HN 0.102 nan 8.270 nan 0.000 0.449 153 V N 2.697 122.648 119.914 0.061 0.000 2.585 153 V HA -0.034 4.086 4.120 0.000 0.000 0.296 153 V C 0.297 176.412 176.094 0.035 0.000 1.035 153 V CA -0.171 62.140 62.300 0.019 0.000 1.084 153 V CB 0.497 32.279 31.823 -0.069 0.000 0.953 153 V HN 0.667 nan 8.190 nan 0.000 0.483 154 N N 4.626 123.350 118.700 0.040 0.000 2.439 154 N HA 0.076 4.816 4.740 0.000 0.000 0.243 154 N C 0.974 176.549 175.510 0.108 0.000 1.088 154 N CA -0.253 52.827 53.050 0.050 0.000 0.940 154 N CB 1.064 39.538 38.487 -0.021 0.000 1.180 154 N HN 0.599 nan 8.380 nan 0.000 0.505 155 E N 2.455 122.703 120.200 0.079 0.000 2.150 155 E HA -0.075 4.275 4.350 0.000 0.000 0.193 155 E C 1.633 178.287 176.600 0.090 0.000 0.985 155 E CA 0.643 57.083 56.400 0.066 0.000 0.814 155 E CB -0.237 29.482 29.700 0.033 0.000 0.752 155 E HN 0.769 nan 8.360 nan 0.000 0.466 156 G N 0.225 109.094 108.800 0.116 0.000 2.450 156 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 156 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 156 G C 1.229 176.158 174.900 0.048 0.000 1.130 156 G CA 0.287 45.432 45.100 0.075 0.000 0.760 156 G HN 0.180 nan 8.290 nan 0.000 0.557 157 F N 0.649 120.591 119.950 -0.013 0.000 2.661 157 F HA 0.097 4.624 4.527 -0.000 0.000 0.298 157 F C 2.782 178.580 175.800 -0.003 0.000 1.137 157 F CA 0.510 58.512 58.000 0.002 0.000 1.454 157 F CB 0.190 39.206 39.000 0.027 0.000 1.103 157 F HN 0.070 nan 8.300 nan 0.000 0.577 158 Q N 0.269 120.145 119.800 0.127 0.000 2.096 158 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 158 Q C -0.417 175.589 176.000 0.009 0.000 0.982 158 Q CA 1.552 57.388 55.803 0.056 0.000 0.850 158 Q CB -1.920 26.836 28.738 0.030 0.000 0.901 158 Q HN 0.306 nan 8.270 nan 0.000 0.422 159 P HA -0.129 nan 4.420 nan 0.000 0.220 159 P C 1.509 178.789 177.300 -0.033 0.000 1.148 159 P CA 0.751 63.842 63.100 -0.015 0.000 0.803 159 P CB -0.096 31.603 31.700 -0.001 0.000 0.782 160 L N -0.554 120.640 121.223 -0.049 0.000 2.044 160 L HA -0.087 4.253 4.340 0.000 0.000 0.205 160 L C 2.139 178.935 176.870 -0.125 0.000 1.075 160 L CA 1.803 56.600 54.840 -0.070 0.000 0.747 160 L CB -1.230 40.781 42.059 -0.081 0.000 0.903 160 L HN -0.211 nan 8.230 nan 0.000 0.435 161 V N 0.002 119.853 119.914 -0.105 0.000 2.287 161 V HA -0.306 3.814 4.120 0.000 0.000 0.248 161 V C 2.558 178.527 176.094 -0.208 0.000 1.053 161 V CA 2.156 64.312 62.300 -0.239 0.000 1.027 161 V CB -0.711 31.050 31.823 -0.103 0.000 0.646 161 V HN 0.505 nan 8.190 nan 0.000 0.447 162 E N 0.152 120.284 120.200 -0.114 0.000 2.077 162 E HA -0.160 4.190 4.350 0.000 0.000 0.193 162 E C 2.267 178.811 176.600 -0.093 0.000 0.989 162 E CA 1.246 57.592 56.400 -0.090 0.000 0.800 162 E CB -0.370 29.298 29.700 -0.054 0.000 0.746 162 E HN 0.597 nan 8.360 nan 0.000 0.452 163 A N 1.035 123.802 122.820 -0.088 0.000 2.070 163 A HA -0.136 4.184 4.320 0.000 0.000 0.220 163 A C 2.089 179.613 177.584 -0.099 0.000 1.159 163 A CA 0.761 52.755 52.037 -0.072 0.000 0.656 163 A CB -0.588 18.385 19.000 -0.045 0.000 0.800 163 A HN 0.156 nan 8.150 nan 0.000 0.453 164 L N -0.200 120.919 121.223 -0.174 0.000 2.081 164 L HA -0.227 4.113 4.340 0.000 0.000 0.212 164 L C 2.676 179.470 176.870 -0.126 0.000 1.080 164 L CA 1.583 56.299 54.840 -0.207 0.000 0.754 164 L CB -0.919 40.900 42.059 -0.400 0.000 0.893 164 L HN 0.344 nan 8.230 nan 0.000 0.433 165 S N 0.280 115.916 115.700 -0.106 0.000 2.420 165 S HA -0.154 4.316 4.470 0.000 0.000 0.237 165 S C 1.500 176.085 174.600 -0.025 0.000 1.023 165 S CA 1.379 59.547 58.200 -0.054 0.000 0.991 165 S CB -0.352 62.820 63.200 -0.047 0.000 0.792 165 S HN 0.506 nan 8.310 nan 0.000 0.488 166 N N 1.275 119.957 118.700 -0.030 0.000 2.336 166 N HA 0.160 4.900 4.740 0.000 0.000 0.189 166 N C 0.568 176.077 175.510 -0.002 0.000 1.113 166 N CA 0.348 53.390 53.050 -0.013 0.000 0.858 166 N CB 0.156 38.635 38.487 -0.014 0.000 0.970 166 N HN 0.629 nan 8.380 nan 0.000 0.471 167 I N -2.770 117.798 120.570 -0.002 0.000 2.944 167 I HA 0.386 4.556 4.170 0.000 0.000 0.334 167 I C -2.101 174.040 176.117 0.041 0.000 1.420 167 I CA -1.566 59.744 61.300 0.016 0.000 0.856 167 I CB 1.484 39.492 38.000 0.012 0.000 2.091 167 I HN -0.317 nan 8.210 nan 0.000 0.571 168 P HA -0.070 nan 4.420 nan 0.000 0.218 168 P C 0.282 177.711 177.300 0.214 0.000 1.149 168 P CA 1.330 64.533 63.100 0.171 0.000 0.817 168 P CB 0.257 32.083 31.700 0.209 0.000 0.785 169 K N -0.202 120.267 120.400 0.115 0.000 2.156 169 K HA 0.454 4.774 4.320 0.000 0.000 0.250 169 K C -2.574 174.060 176.600 0.056 0.000 0.955 169 K CA -2.819 53.521 56.287 0.089 0.000 0.855 169 K CB 0.432 32.950 32.500 0.029 0.000 1.101 169 K HN -0.158 nan 8.250 nan 0.000 0.434 170 P HA -0.070 nan 4.420 nan 0.000 0.266 170 P C -0.560 176.735 177.300 -0.008 0.000 1.195 170 P CA 0.638 63.738 63.100 -0.000 0.000 0.768 170 P CB 0.408 32.089 31.700 -0.032 0.000 0.838 171 E N -1.315 118.879 120.200 -0.010 0.000 3.916 171 E HA -0.203 4.147 4.350 0.000 0.000 0.331 171 E C -0.048 176.557 176.600 0.008 0.000 0.729 171 E CA 1.052 57.450 56.400 -0.004 0.000 1.222 171 E CB -2.233 27.458 29.700 -0.014 0.000 1.633 171 E HN 0.560 nan 8.360 nan 0.000 0.437 172 M N 0.764 120.373 119.600 0.015 0.000 2.235 172 M HA 0.260 4.740 4.480 0.000 0.000 0.351 172 M C 0.526 176.840 176.300 0.023 0.000 1.178 172 M CA 0.121 55.431 55.300 0.017 0.000 1.143 172 M CB 1.290 33.902 32.600 0.019 0.000 1.530 172 M HN 0.092 nan 8.290 nan 0.000 0.461 173 S N 0.913 116.625 115.700 0.020 0.000 2.632 173 S HA 0.866 5.336 4.470 0.000 0.000 0.289 173 S C -0.584 174.028 174.600 0.020 0.000 1.115 173 S CA -0.822 57.393 58.200 0.025 0.000 0.889 173 S CB 2.453 65.672 63.200 0.032 0.000 1.116 173 S HN 0.760 nan 8.310 nan 0.000 0.486 174 T N -0.199 114.369 114.554 0.023 0.000 2.731 174 T HA 0.657 5.008 4.350 0.000 0.000 0.300 174 T C -1.596 173.120 174.700 0.027 0.000 1.283 174 T CA -0.393 61.716 62.100 0.016 0.000 1.005 174 T CB 1.554 70.425 68.868 0.005 0.000 1.420 174 T HN 0.733 nan 8.240 nan 0.000 0.503 175 T N 2.579 117.145 114.554 0.020 0.000 2.792 175 T HA 0.547 4.897 4.350 0.000 0.000 0.280 175 T C 0.011 174.725 174.700 0.025 0.000 0.990 175 T CA -0.504 61.612 62.100 0.027 0.000 0.960 175 T CB 0.931 69.803 68.868 0.007 0.000 0.939 175 T HN 0.512 nan 8.240 nan 0.000 0.439 176 M N 2.469 122.101 119.600 0.053 0.000 2.243 176 M HA 0.458 4.938 4.480 0.000 0.000 0.341 176 M C 0.924 177.236 176.300 0.020 0.000 1.130 176 M CA -0.521 54.808 55.300 0.047 0.000 1.162 176 M CB 0.521 33.187 32.600 0.111 0.000 1.497 176 M HN 0.733 nan 8.290 nan 0.000 0.456 177 A N 2.162 124.985 122.820 0.004 0.000 2.448 177 A HA 0.078 4.398 4.320 0.000 0.000 0.239 177 A C 0.140 177.716 177.584 -0.013 0.000 1.080 177 A CA -0.332 51.698 52.037 -0.012 0.000 0.779 177 A CB 0.052 19.044 19.000 -0.013 0.000 1.026 177 A HN 0.788 nan 8.150 nan 0.000 0.499 178 E N 0.254 120.430 120.200 -0.040 0.000 2.653 178 E HA 0.178 4.528 4.350 0.000 0.000 0.264 178 E C -0.212 176.378 176.600 -0.018 0.000 0.949 178 E CA 0.860 57.223 56.400 -0.061 0.000 0.953 178 E CB 0.312 29.974 29.700 -0.064 0.000 0.925 178 E HN 0.492 nan 8.360 nan 0.000 0.475 179 S N 0.625 116.325 115.700 -0.001 0.000 2.565 179 S HA 0.320 4.790 4.470 0.000 0.000 0.274 179 S C -1.252 173.454 174.600 0.178 0.000 1.144 179 S CA -0.574 57.678 58.200 0.086 0.000 0.849 179 S CB 1.503 64.802 63.200 0.166 0.000 1.103 179 S HN 0.529 nan 8.310 nan 0.000 0.455 180 S N 2.327 118.116 115.700 0.148 0.000 2.600 180 S HA 0.657 5.127 4.470 0.000 0.000 0.300 180 S C 0.861 175.520 174.600 0.098 0.000 1.087 180 S CA -0.921 57.387 58.200 0.179 0.000 0.965 180 S CB 1.030 64.281 63.200 0.085 0.000 1.089 180 S HN 0.625 nan 8.310 nan 0.000 0.496 181 L N 0.719 121.964 121.223 0.037 0.000 2.156 181 L HA 0.000 4.340 4.340 0.000 0.000 0.208 181 L C 2.308 179.124 176.870 -0.090 0.000 1.095 181 L CA 0.646 55.366 54.840 -0.201 0.000 0.770 181 L CB -0.508 41.210 42.059 -0.569 0.000 0.914 181 L HN 0.691 nan 8.230 nan 0.000 0.439 182 L N 0.110 121.344 121.223 0.019 0.000 2.127 182 L HA -0.248 4.092 4.340 0.000 0.000 0.211 182 L C 1.945 178.765 176.870 -0.083 0.000 1.089 182 L CA 1.778 56.605 54.840 -0.022 0.000 0.757 182 L CB -0.710 41.353 42.059 0.008 0.000 0.899 182 L HN 0.213 nan 8.230 nan 0.000 0.434 183 D N -0.655 119.706 120.400 -0.065 0.000 2.221 183 D HA -0.178 4.462 4.640 0.000 0.000 0.204 183 D C 2.149 178.382 176.300 -0.113 0.000 0.982 183 D CA 1.281 55.242 54.000 -0.066 0.000 0.857 183 D CB -0.058 40.708 40.800 -0.057 0.000 0.934 183 D HN 0.394 nan 8.370 nan 0.000 0.475 184 L N -0.283 120.801 121.223 -0.232 0.000 2.492 184 L HA 0.095 4.435 4.340 0.000 0.000 0.223 184 L C 0.958 177.727 176.870 -0.170 0.000 1.132 184 L CA 0.168 54.806 54.840 -0.338 0.000 0.850 184 L CB 0.041 41.749 42.059 -0.585 0.000 0.966 184 L HN -0.084 nan 8.230 nan 0.000 0.454 185 L N -0.118 120.946 121.223 -0.264 0.000 2.358 185 L HA 0.371 4.712 4.340 0.000 0.000 0.268 185 L C -1.502 175.201 176.870 -0.279 0.000 1.032 185 L CA -1.758 52.805 54.840 -0.463 0.000 0.805 185 L CB 1.079 42.813 42.059 -0.541 0.000 1.253 185 L HN -0.196 nan 8.230 nan 0.000 0.452 186 P HA 0.045 nan 4.420 nan 0.000 0.273 186 P C 0.226 177.442 177.300 -0.140 0.000 1.324 186 P CA 0.290 63.305 63.100 -0.141 0.000 0.728 186 P CB 0.260 31.906 31.700 -0.091 0.000 1.614 187 E N -0.780 119.435 120.200 0.024 0.000 5.286 187 E HA -0.251 4.099 4.350 0.000 0.000 0.165 187 E C 0.757 177.401 176.600 0.073 0.000 1.217 187 E CA 1.704 58.131 56.400 0.045 0.000 1.710 187 E CB -2.293 27.431 29.700 0.040 0.000 1.849 187 E HN 0.533 nan 8.360 nan 0.000 0.301 188 K N 1.485 121.920 120.400 0.058 0.000 3.233 188 K HA 0.186 4.506 4.320 0.000 0.000 0.283 188 K C 0.925 177.599 176.600 0.123 0.000 1.209 188 K CA 0.764 57.105 56.287 0.089 0.000 1.197 188 K CB 0.320 32.851 32.500 0.052 0.000 1.431 188 K HN 0.263 nan 8.250 nan 0.000 0.326 189 R N 0.154 120.799 120.500 0.242 0.000 2.248 189 R HA -0.189 4.151 4.340 0.000 0.000 0.154 189 R C 0.038 176.303 176.300 -0.058 0.000 0.881 189 R CA 1.996 58.139 56.100 0.072 0.000 1.877 189 R CB -1.488 28.748 30.300 -0.107 0.000 0.832 189 R HN 0.742 nan 8.270 nan 0.000 0.665 190 H N 0.055 119.186 119.070 0.101 0.000 2.594 190 H HA 0.554 5.110 4.556 0.000 0.000 0.304 190 H C -0.123 175.155 175.328 -0.083 0.000 1.068 190 H CA 0.503 56.480 56.048 -0.119 0.000 1.308 190 H CB 0.563 30.245 29.762 -0.134 0.000 1.409 190 H HN 0.666 nan 8.280 nan 0.000 0.460 191 Y N 1.074 121.230 120.300 -0.241 0.000 2.625 191 Y HA 0.560 5.110 4.550 -0.000 0.000 0.338 191 Y C -1.773 173.783 175.900 -0.572 0.000 1.123 191 Y CA -1.617 56.219 58.100 -0.439 0.000 1.046 191 Y CB 0.840 38.934 38.460 -0.609 0.000 1.299 191 Y HN 0.124 nan 8.280 nan 0.000 0.464 192 F N 1.115 121.104 119.950 0.065 0.000 2.507 192 F HA 0.818 5.345 4.527 0.000 0.000 0.327 192 F C -0.048 175.834 175.800 0.137 0.000 1.068 192 F CA -0.741 57.291 58.000 0.053 0.000 0.965 192 F CB 2.045 41.052 39.000 0.012 0.000 1.192 192 F HN 0.555 nan 8.300 nan 0.000 0.476 193 R N 2.047 122.748 120.500 0.335 0.000 2.574 193 R HA 0.618 4.958 4.340 0.000 0.000 0.288 193 R C -2.102 174.387 176.300 0.315 0.000 1.004 193 R CA -0.869 55.384 56.100 0.254 0.000 0.895 193 R CB 1.063 31.474 30.300 0.185 0.000 1.191 193 R HN 0.662 nan 8.270 nan 0.000 0.444 194 Y N 1.191 121.573 120.300 0.136 0.000 2.713 194 Y HA 0.568 5.118 4.550 -0.000 0.000 0.335 194 Y C -2.132 173.873 175.900 0.176 0.000 1.222 194 Y CA -1.382 56.791 58.100 0.123 0.000 1.061 194 Y CB 1.130 39.645 38.460 0.091 0.000 1.314 194 Y HN 0.397 nan 8.280 nan 0.000 0.453 195 L N 2.350 123.583 121.223 0.016 0.000 2.317 195 L HA 0.899 5.239 4.340 0.000 0.000 0.281 195 L C 0.347 177.255 176.870 0.065 0.000 1.024 195 L CA -0.092 54.733 54.840 -0.024 0.000 0.810 195 L CB 1.448 43.540 42.059 0.055 0.000 1.240 195 L HN 1.091 nan 8.230 nan 0.000 0.427 196 G N 1.052 109.917 108.800 0.108 0.000 2.793 196 G HA2 0.571 4.531 3.960 0.000 0.000 0.248 196 G HA3 0.571 4.531 3.960 0.000 0.000 0.248 196 G C -1.317 173.758 174.900 0.292 0.000 1.198 196 G CA 0.163 45.437 45.100 0.290 0.000 0.865 196 G HN 0.587 nan 8.290 nan 0.000 0.534 197 S N -1.142 114.811 115.700 0.422 0.000 2.671 197 S HA 0.742 5.212 4.470 0.000 0.000 0.299 197 S C -0.214 174.636 174.600 0.416 0.000 1.116 197 S CA -0.738 57.640 58.200 0.297 0.000 0.912 197 S CB 1.232 64.549 63.200 0.194 0.000 1.130 197 S HN 0.681 nan 8.310 nan 0.000 0.501 198 L N 1.520 122.874 121.223 0.218 0.000 2.506 198 L HA 0.187 4.527 4.340 0.000 0.000 0.281 198 L C 1.655 178.666 176.870 0.236 0.000 1.228 198 L CA 0.133 55.104 54.840 0.218 0.000 0.850 198 L CB 0.205 42.306 42.059 0.070 0.000 1.110 198 L HN 1.070 nan 8.230 nan 0.000 0.496 199 T N -3.336 111.388 114.554 0.284 0.000 3.145 199 T HA 0.125 4.475 4.350 0.000 0.000 0.255 199 T C 0.432 175.235 174.700 0.172 0.000 1.039 199 T CA 0.016 62.263 62.100 0.245 0.000 0.928 199 T CB -0.328 68.681 68.868 0.236 0.000 1.029 199 T HN 0.755 nan 8.240 nan 0.000 0.554 200 T N -1.284 113.199 114.554 -0.119 0.000 2.901 200 T HA 0.653 5.003 4.350 0.000 0.000 0.293 200 T C -3.373 170.805 174.700 -0.870 0.000 1.084 200 T CA -2.451 59.157 62.100 -0.819 0.000 1.008 200 T CB 1.482 69.817 68.868 -0.888 0.000 1.170 200 T HN -0.236 nan 8.240 nan 0.000 0.509 201 P HA 0.105 nan 4.420 nan 0.000 0.265 201 P C 0.952 177.944 177.300 -0.514 0.000 1.187 201 P CA -0.003 62.587 63.100 -0.850 0.000 0.766 201 P CB 0.240 31.307 31.700 -1.054 0.000 0.820 202 T N -1.858 112.537 114.554 -0.265 0.000 3.235 202 T HA 0.085 4.435 4.350 0.000 0.000 0.251 202 T C 0.370 175.001 174.700 -0.114 0.000 1.060 202 T CA -0.237 61.751 62.100 -0.186 0.000 0.949 202 T CB -1.438 67.370 68.868 -0.099 0.000 1.020 202 T HN 0.522 nan 8.240 nan 0.000 0.564 203 c N 1.908 120.435 118.600 -0.122 0.000 4.365 203 c HA -0.126 4.444 4.570 0.000 0.000 0.299 203 c C 0.127 174.229 174.090 0.019 0.000 1.409 203 c CA -0.425 55.893 56.329 -0.018 0.000 2.007 203 c CB -2.946 39.584 42.510 0.033 0.000 1.264 203 c HN 0.630 nan 8.230 nan 0.000 0.777 204 D N 1.189 121.592 120.400 0.004 0.000 2.488 204 D HA 0.133 4.773 4.640 0.000 0.000 0.238 204 D C 0.769 177.094 176.300 0.043 0.000 1.138 204 D CA 0.591 54.601 54.000 0.017 0.000 0.873 204 D CB 0.594 41.396 40.800 0.004 0.000 1.183 204 D HN 0.568 nan 8.370 nan 0.000 0.458 205 E N 1.648 121.875 120.200 0.046 0.000 2.110 205 E HA 0.032 4.382 4.350 0.000 0.000 0.300 205 E C 0.361 176.986 176.600 0.041 0.000 1.278 205 E CA -0.045 56.392 56.400 0.061 0.000 1.365 205 E CB 0.012 29.748 29.700 0.061 0.000 1.283 205 E HN 0.375 nan 8.360 nan 0.000 0.490 206 K N -0.843 119.573 120.400 0.026 0.000 2.706 206 K HA 0.229 4.549 4.320 0.000 0.000 0.203 206 K C -0.278 176.303 176.600 -0.032 0.000 1.102 206 K CA -0.318 55.973 56.287 0.006 0.000 1.058 206 K CB 0.808 33.311 32.500 0.006 0.000 0.779 206 K HN -0.081 nan 8.250 nan 0.000 0.483 207 V N 1.745 121.619 119.914 -0.066 0.000 2.398 207 V HA 0.205 4.325 4.120 0.000 0.000 0.286 207 V C -0.253 175.691 176.094 -0.249 0.000 1.026 207 V CA -1.051 61.106 62.300 -0.238 0.000 0.868 207 V CB 1.801 33.339 31.823 -0.476 0.000 0.982 207 V HN 0.198 nan 8.190 nan 0.000 0.443 208 V N 6.357 126.104 119.914 -0.278 0.000 2.408 208 V HA 0.397 4.517 4.120 0.000 0.000 0.267 208 V C -0.751 175.090 176.094 -0.422 0.000 1.047 208 V CA -0.372 61.763 62.300 -0.274 0.000 0.937 208 V CB 0.419 32.129 31.823 -0.188 0.000 0.999 208 V HN 0.862 nan 8.190 nan 0.000 0.472 209 W N 4.303 125.370 121.300 -0.388 0.000 2.376 209 W HA 0.609 5.269 4.660 -0.000 0.000 0.322 209 W C 0.333 176.675 176.519 -0.296 0.000 1.160 209 W CA -0.245 56.859 57.345 -0.402 0.000 1.218 209 W CB 1.775 30.831 29.460 -0.673 0.000 1.205 209 W HN 0.454 nan 8.180 nan 0.000 0.559 210 T N 2.605 117.125 114.554 -0.057 0.000 2.879 210 T HA 0.432 4.782 4.350 0.000 0.000 0.290 210 T C -1.125 173.436 174.700 -0.232 0.000 0.993 210 T CA -0.648 61.321 62.100 -0.217 0.000 0.975 210 T CB 1.123 69.681 68.868 -0.516 0.000 0.981 210 T HN 0.051 nan 8.240 nan 0.000 0.439 211 V N 4.487 124.308 119.914 -0.156 0.000 2.334 211 V HA 0.441 4.561 4.120 0.000 0.000 0.281 211 V C -0.389 175.634 176.094 -0.118 0.000 1.016 211 V CA -0.942 61.283 62.300 -0.126 0.000 0.832 211 V CB 0.261 32.037 31.823 -0.079 0.000 0.999 211 V HN 0.801 nan 8.190 nan 0.000 0.439 212 F N 3.397 123.292 119.950 -0.092 0.000 2.518 212 F HA 0.265 4.792 4.527 -0.000 0.000 0.359 212 F C 1.619 177.465 175.800 0.076 0.000 1.118 212 F CA 0.099 58.090 58.000 -0.016 0.000 1.287 212 F CB 0.577 39.495 39.000 -0.137 0.000 1.132 212 F HN 0.445 nan 8.300 nan 0.000 0.587 213 R N 0.746 121.398 120.500 0.253 0.000 2.115 213 R HA -0.037 4.303 4.340 0.000 0.000 0.226 213 R C -0.118 176.283 176.300 0.168 0.000 1.100 213 R CA 0.946 57.191 56.100 0.241 0.000 0.980 213 R CB 0.158 30.512 30.300 0.090 0.000 0.875 213 R HN 0.527 nan 8.270 nan 0.000 0.445 214 E N 2.030 122.340 120.200 0.182 0.000 2.156 214 E HA 0.268 4.618 4.350 0.000 0.000 0.279 214 E C -2.337 174.321 176.600 0.097 0.000 0.965 214 E CA -2.642 53.831 56.400 0.122 0.000 0.789 214 E CB 1.534 31.313 29.700 0.131 0.000 1.098 214 E HN 0.225 nan 8.360 nan 0.000 0.397 215 P HA 0.210 nan 4.420 nan 0.000 0.274 215 P C 0.379 177.709 177.300 0.050 0.000 1.231 215 P CA -0.236 62.856 63.100 -0.013 0.000 0.790 215 P CB 0.966 32.630 31.700 -0.060 0.000 0.951 216 I N 1.635 122.238 120.570 0.054 0.000 2.836 216 I HA 0.014 4.184 4.170 0.000 0.000 0.285 216 I C 1.088 177.175 176.117 -0.049 0.000 1.174 216 I CA 0.269 61.562 61.300 -0.012 0.000 1.405 216 I CB 0.157 38.124 38.000 -0.055 0.000 1.385 216 I HN 0.237 nan 8.210 nan 0.000 0.594 217 Q N 5.635 125.390 119.800 -0.076 0.000 2.316 217 Q HA 0.654 4.994 4.340 0.000 0.000 0.264 217 Q C -1.229 174.678 176.000 -0.155 0.000 0.987 217 Q CA -0.614 55.142 55.803 -0.078 0.000 0.852 217 Q CB 2.600 31.322 28.738 -0.028 0.000 1.287 217 Q HN 0.465 nan 8.270 nan 0.000 0.448 218 L N 0.498 121.623 121.223 -0.164 0.000 2.333 218 L HA 0.468 4.808 4.340 0.000 0.000 0.263 218 L C -0.001 176.840 176.870 -0.048 0.000 1.014 218 L CA -1.118 53.623 54.840 -0.165 0.000 0.820 218 L CB 1.768 43.661 42.059 -0.276 0.000 1.352 218 L HN 0.633 nan 8.230 nan 0.000 0.421 219 H N 2.156 121.183 119.070 -0.072 0.000 2.790 219 H HA 0.018 4.575 4.556 0.000 0.000 0.358 219 H C 0.827 176.138 175.328 -0.029 0.000 1.103 219 H CA 0.527 56.553 56.048 -0.036 0.000 1.426 219 H CB 1.317 31.066 29.762 -0.022 0.000 1.424 219 H HN 0.560 nan 8.280 nan 0.000 0.599 220 R N 2.669 122.975 120.500 -0.325 0.000 2.127 220 R HA -0.150 4.190 4.340 0.000 0.000 0.238 220 R C 1.381 177.696 176.300 0.026 0.000 1.134 220 R CA 1.813 57.832 56.100 -0.135 0.000 0.975 220 R CB 0.149 30.338 30.300 -0.185 0.000 0.865 220 R HN 0.592 nan 8.270 nan 0.000 0.447 221 E N 0.358 120.673 120.200 0.193 0.000 2.216 221 E HA -0.087 4.263 4.350 0.000 0.000 0.192 221 E C 1.949 178.607 176.600 0.097 0.000 0.988 221 E CA 0.916 57.404 56.400 0.148 0.000 0.834 221 E CB -0.085 29.719 29.700 0.173 0.000 0.772 221 E HN 0.607 nan 8.360 nan 0.000 0.479 222 Q N -0.178 119.696 119.800 0.123 0.000 2.050 222 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 222 Q C 2.392 178.490 176.000 0.162 0.000 0.980 222 Q CA 1.664 57.529 55.803 0.104 0.000 0.840 222 Q CB -0.334 28.461 28.738 0.095 0.000 0.898 222 Q HN 0.435 nan 8.270 nan 0.000 0.424 223 I N 0.531 121.157 120.570 0.093 0.000 2.179 223 I HA -0.294 3.876 4.170 0.000 0.000 0.242 223 I C 2.178 178.352 176.117 0.094 0.000 1.088 223 I CA 1.080 62.415 61.300 0.059 0.000 1.357 223 I CB -0.281 37.702 38.000 -0.028 0.000 1.051 223 I HN 0.201 nan 8.210 nan 0.000 0.409 224 L N 0.643 121.899 121.223 0.055 0.000 2.131 224 L HA -0.203 4.137 4.340 0.000 0.000 0.210 224 L C 2.796 179.670 176.870 0.007 0.000 1.092 224 L CA 1.074 55.935 54.840 0.035 0.000 0.759 224 L CB -0.703 41.370 42.059 0.024 0.000 0.903 224 L HN 0.268 nan 8.230 nan 0.000 0.435 225 A N -0.264 122.548 122.820 -0.013 0.000 2.076 225 A HA -0.196 4.124 4.320 0.000 0.000 0.220 225 A C 1.635 179.056 177.584 -0.272 0.000 1.160 225 A CA 1.209 53.159 52.037 -0.145 0.000 0.653 225 A CB -0.801 18.068 19.000 -0.220 0.000 0.801 225 A HN 0.375 nan 8.150 nan 0.000 0.455 226 F N 0.646 120.363 119.950 -0.389 0.000 2.733 226 F HA 0.023 4.550 4.527 0.000 0.000 0.301 226 F C 1.604 177.174 175.800 -0.383 0.000 1.240 226 F CA 0.694 58.292 58.000 -0.670 0.000 1.432 226 F CB -0.825 37.281 39.000 -1.490 0.000 1.089 226 F HN 0.362 nan 8.300 nan 0.000 0.533 227 Q N -0.432 119.310 119.800 -0.098 0.000 1.834 227 Q HA -0.397 3.943 4.340 0.000 0.000 0.170 227 Q C 1.646 177.546 176.000 -0.167 0.000 0.904 227 Q CA 2.217 57.955 55.803 -0.108 0.000 1.535 227 Q CB -0.515 28.189 28.738 -0.056 0.000 1.837 227 Q HN 0.417 nan 8.270 nan 0.000 0.639 228 K N -0.462 119.821 120.400 -0.196 0.000 2.354 228 K HA 0.205 4.525 4.320 0.000 0.000 0.194 228 K C 0.567 177.046 176.600 -0.202 0.000 1.045 228 K CA 0.326 56.516 56.287 -0.161 0.000 1.026 228 K CB 0.672 33.072 32.500 -0.167 0.000 0.866 228 K HN 0.225 nan 8.250 nan 0.000 0.530 229 L N 0.979 122.017 121.223 -0.308 0.000 2.334 229 L HA 0.412 4.752 4.340 0.000 0.000 0.276 229 L C -0.824 175.792 176.870 -0.422 0.000 1.014 229 L CA -1.085 53.641 54.840 -0.190 0.000 0.815 229 L CB 0.953 43.003 42.059 -0.016 0.000 1.268 229 L HN -0.104 nan 8.230 nan 0.000 0.428 230 Y N -0.076 120.228 120.300 0.007 0.000 2.536 230 Y HA 0.289 4.839 4.550 0.000 0.000 0.347 230 Y C 0.073 175.969 175.900 -0.007 0.000 1.000 230 Y CA -0.604 57.502 58.100 0.010 0.000 1.051 230 Y CB 1.329 39.814 38.460 0.042 0.000 1.259 230 Y HN 0.308 nan 8.280 nan 0.000 0.468 231 Y N 0.125 120.545 120.300 0.200 0.000 2.516 231 Y HA -0.015 4.535 4.550 0.000 0.000 0.291 231 Y C 0.193 176.131 175.900 0.062 0.000 1.131 231 Y CA 0.387 58.546 58.100 0.098 0.000 1.281 231 Y CB 0.160 38.669 38.460 0.082 0.000 1.013 231 Y HN 0.516 nan 8.280 nan 0.000 0.554 232 D N -1.587 118.965 120.400 0.253 0.000 2.575 232 D HA 0.287 4.927 4.640 0.000 0.000 0.236 232 D C -0.615 175.719 176.300 0.057 0.000 1.075 232 D CA -0.960 53.111 54.000 0.119 0.000 0.860 232 D CB 1.779 42.635 40.800 0.093 0.000 1.475 232 D HN -0.267 nan 8.370 nan 0.000 0.474 237 Q N 0.035 119.687 119.800 -0.246 0.000 2.470 237 Q HA -0.195 4.145 4.340 0.000 0.000 0.294 237 Q C 0.292 176.102 176.000 -0.317 0.000 1.356 237 Q CA 1.100 56.501 55.803 -0.671 0.000 0.805 237 Q CB -2.166 25.841 28.738 -1.218 0.000 1.157 237 Q HN 0.521 nan 8.270 nan 0.000 0.431 238 T N -5.277 109.280 114.554 0.004 0.000 3.001 238 T HA 0.345 4.695 4.350 0.000 0.000 0.251 238 T C 0.532 175.361 174.700 0.215 0.000 1.040 238 T CA 0.340 62.495 62.100 0.091 0.000 0.985 238 T CB 0.725 69.624 68.868 0.052 0.000 1.011 238 T HN 0.097 nan 8.240 nan 0.000 0.509 239 V N 2.243 122.353 119.914 0.326 0.000 2.447 239 V HA 0.443 4.563 4.120 0.000 0.000 0.292 239 V C -0.199 176.135 176.094 0.400 0.000 1.021 239 V CA -1.011 61.486 62.300 0.328 0.000 0.850 239 V CB 1.461 33.455 31.823 0.283 0.000 1.005 239 V HN 0.303 nan 8.190 nan 0.000 0.426 240 S N 5.252 121.090 115.700 0.229 0.000 2.549 240 S HA 0.272 4.742 4.470 0.000 0.000 0.286 240 S C 0.150 174.741 174.600 -0.014 0.000 1.314 240 S CA -0.125 58.048 58.200 -0.046 0.000 1.062 240 S CB 0.460 63.621 63.200 -0.065 0.000 0.865 240 S HN 0.767 nan 8.310 nan 0.000 0.498 241 M N 4.992 124.443 119.600 -0.249 0.000 2.292 241 M HA 0.160 4.641 4.480 0.000 0.000 0.342 241 M C -0.264 175.964 176.300 -0.119 0.000 1.538 241 M CA 0.476 55.421 55.300 -0.593 0.000 1.163 241 M CB -0.581 31.745 32.600 -0.458 0.000 1.823 241 M HN 0.725 nan 8.290 nan 0.000 0.462 242 K N 2.820 123.102 120.400 -0.197 0.000 2.658 242 K HA 0.327 4.647 4.320 0.000 0.000 0.293 242 K C -0.957 175.545 176.600 -0.164 0.000 1.026 242 K CA -0.956 55.217 56.287 -0.190 0.000 0.871 242 K CB 0.785 33.340 32.500 0.092 0.000 1.524 242 K HN 0.518 nan 8.250 nan 0.000 0.400 243 D N 0.849 121.096 120.400 -0.254 0.000 2.837 243 D HA -0.136 4.504 4.640 0.000 0.000 0.230 243 D C -0.678 175.435 176.300 -0.312 0.000 1.152 243 D CA 1.289 55.179 54.000 -0.184 0.000 0.736 243 D CB -1.129 39.641 40.800 -0.049 0.000 1.084 243 D HN 0.738 nan 8.370 nan 0.000 0.429 244 N N 0.170 118.526 118.700 -0.573 0.000 3.178 244 N HA 0.159 4.899 4.740 0.000 0.000 0.300 244 N C -0.107 174.806 175.510 -0.994 0.000 1.242 244 N CA -0.258 52.125 53.050 -1.111 0.000 1.192 244 N CB 0.739 38.835 38.487 -0.651 0.000 1.463 244 N HN 0.245 nan 8.380 nan 0.000 0.539 245 V N -0.373 119.091 119.914 -0.751 0.000 2.525 245 V HA 0.440 4.560 4.120 0.000 0.000 0.299 245 V C -0.194 175.933 176.094 0.055 0.000 1.034 245 V CA -1.173 61.004 62.300 -0.205 0.000 0.863 245 V CB 1.704 33.464 31.823 -0.105 0.000 0.999 245 V HN 0.461 nan 8.190 nan 0.000 0.423 246 R N 7.259 127.873 120.500 0.189 0.000 2.442 246 R HA 0.428 4.768 4.340 0.000 0.000 0.291 246 R C -2.257 174.025 176.300 -0.030 0.000 1.069 246 R CA -1.375 54.811 56.100 0.143 0.000 1.022 246 R CB 1.043 31.448 30.300 0.175 0.000 0.976 246 R HN 0.682 nan 8.270 nan 0.000 0.443 247 P HA -0.059 nan 4.420 nan 0.000 0.269 247 P C -0.334 176.902 177.300 -0.107 0.000 1.217 247 P CA 0.050 63.094 63.100 -0.093 0.000 0.783 247 P CB 0.487 32.116 31.700 -0.119 0.000 0.898 248 L N 1.748 122.922 121.223 -0.081 0.000 2.453 248 L HA 0.047 4.387 4.340 0.000 0.000 0.272 248 L C 1.242 178.046 176.870 -0.110 0.000 1.182 248 L CA 0.183 54.959 54.840 -0.106 0.000 0.858 248 L CB -0.008 42.011 42.059 -0.067 0.000 1.120 248 L HN 0.326 nan 8.230 nan 0.000 0.474 249 Q N 2.621 122.344 119.800 -0.127 0.000 2.241 249 Q HA 0.291 4.631 4.340 0.000 0.000 0.262 249 Q C -0.729 175.217 176.000 -0.091 0.000 1.014 249 Q CA -0.713 55.032 55.803 -0.097 0.000 0.885 249 Q CB 1.698 30.390 28.738 -0.078 0.000 1.311 249 Q HN 0.510 nan 8.270 nan 0.000 0.461 250 Q N 0.550 120.311 119.800 -0.064 0.000 2.267 250 Q HA 0.156 4.496 4.340 0.000 0.000 0.255 250 Q C 0.530 176.497 176.000 -0.055 0.000 0.923 250 Q CA -0.332 55.435 55.803 -0.060 0.000 0.925 250 Q CB 1.049 29.760 28.738 -0.044 0.000 1.195 250 Q HN 0.519 nan 8.270 nan 0.000 0.417 251 L N 3.624 124.801 121.223 -0.076 0.000 2.079 251 L HA -0.108 4.232 4.340 0.000 0.000 0.210 251 L C 1.109 177.962 176.870 -0.028 0.000 1.081 251 L CA 2.802 57.595 54.840 -0.078 0.000 0.752 251 L CB -0.993 41.004 42.059 -0.103 0.000 0.896 251 L HN 1.208 nan 8.230 nan 0.000 0.433 252 G N -1.462 107.322 108.800 -0.026 0.000 2.561 252 G HA2 -0.484 3.476 3.960 0.000 0.000 0.289 252 G HA3 -0.484 3.476 3.960 0.000 0.000 0.289 252 G C 0.712 175.609 174.900 -0.005 0.000 1.169 252 G CA 0.623 45.717 45.100 -0.009 0.000 0.980 252 G HN 0.353 nan 8.290 nan 0.000 0.550 253 Q N 0.861 120.666 119.800 0.008 0.000 2.398 253 Q HA 0.252 4.592 4.340 0.000 0.000 0.204 253 Q C 1.811 177.823 176.000 0.019 0.000 0.932 253 Q CA 0.628 56.437 55.803 0.011 0.000 0.916 253 Q CB 0.050 28.798 28.738 0.017 0.000 1.024 253 Q HN 0.567 nan 8.270 nan 0.000 0.504 254 R N 0.525 121.044 120.500 0.031 0.000 2.756 254 R HA 0.118 4.458 4.340 0.000 0.000 0.264 254 R C 0.085 176.408 176.300 0.037 0.000 1.026 254 R CA 0.901 57.034 56.100 0.056 0.000 1.121 254 R CB 0.242 30.598 30.300 0.095 0.000 0.999 254 R HN 0.138 nan 8.270 nan 0.000 0.449 255 T N -2.060 112.529 114.554 0.058 0.000 2.942 255 T HA 0.541 4.891 4.350 0.000 0.000 0.289 255 T C -0.211 174.541 174.700 0.087 0.000 1.044 255 T CA -0.971 61.156 62.100 0.045 0.000 1.023 255 T CB 1.679 70.571 68.868 0.040 0.000 1.123 255 T HN 0.173 nan 8.240 nan 0.000 0.512 256 V N 2.395 122.346 119.914 0.062 0.000 2.483 256 V HA 0.604 4.724 4.120 0.000 0.000 0.295 256 V C 0.218 176.388 176.094 0.127 0.000 1.035 256 V CA -0.924 61.446 62.300 0.116 0.000 0.896 256 V CB 0.887 32.726 31.823 0.027 0.000 0.986 256 V HN 0.968 nan 8.190 nan 0.000 0.447 257 I N 2.084 122.748 120.570 0.156 0.000 3.023 257 I HA 0.869 5.040 4.170 0.000 0.000 0.312 257 I C -0.559 175.626 176.117 0.114 0.000 1.056 257 I CA -1.005 60.360 61.300 0.108 0.000 1.033 257 I CB 2.260 40.294 38.000 0.057 0.000 1.233 257 I HN 0.728 nan 8.210 nan 0.000 0.462 258 K N 1.052 121.449 120.400 -0.004 0.000 2.512 258 K HA 0.619 4.940 4.320 0.000 0.000 0.263 258 K C -0.762 175.637 176.600 -0.334 0.000 0.966 258 K CA -0.664 55.503 56.287 -0.200 0.000 0.851 258 K CB 1.892 34.248 32.500 -0.240 0.000 1.395 258 K HN 0.830 nan 8.250 nan 0.000 0.440 259 S N 0.000 115.323 115.700 -0.628 0.000 2.498 259 S HA 0.000 4.470 4.470 0.000 0.000 0.327 259 S CA 0.000 57.829 58.200 -0.618 0.000 1.107 259 S CB 0.000 62.550 63.200 -1.083 0.000 0.593 259 S HN 0.000 nan 8.310 nan 0.000 0.517