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 1a06_1_A DATA FIRST_RESID 10 DATA SEQUENCE WKQAEDIRDI YDFRDVLGTG AFSEVILAED KRTQKLVAIK CIAKXXXXXX DATA SEQUENCE XXXXENEIAV LHKIKHPNIV ALDDIYESGG HLYLIMQLVS GGELFDRIVE DATA SEQUENCE KGFYTERDAS RLIFQVLDAV KYLHDLGIVH RDLKPENLLY YSLDEDSKIM DATA SEQUENCE ISDFXXXXXX XXXXXXXXXX XXPGYVAPEV LAQKPYSKAV DCWSIGVIAY DATA SEQUENCE ILLCGYPPFY DENDAKLFEQ ILKAEYEFDS PYWDDISDSA KDFIRHLMEK DATA SEQUENCE DPEKRFTCEQ ALQHPWIAGD TALDKNIHQS VSEQIKKNFA KSKWKQAFNA DATA SEQUENCE TAVVRHM 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 10 W HA 0.000 nan 4.660 nan 0.000 0.303 10 W C 0.000 176.475 176.519 -0.073 0.000 1.175 10 W CA 0.000 57.312 57.345 -0.055 0.000 1.226 10 W CB 0.000 29.461 29.460 0.001 0.000 1.126 11 K N 3.220 123.643 120.400 0.039 0.000 2.436 11 K HA 0.055 4.376 4.320 0.001 0.000 0.282 11 K C 0.523 177.169 176.600 0.078 0.000 1.044 11 K CA -0.102 56.134 56.287 -0.084 0.000 1.028 11 K CB 0.686 32.884 32.500 -0.504 0.000 0.919 11 K HN 0.150 nan 8.250 nan 0.000 0.474 12 Q N 1.108 120.988 119.800 0.133 0.000 2.417 12 Q HA 0.405 4.746 4.340 0.001 0.000 0.241 12 Q C -0.384 175.758 176.000 0.236 0.000 1.008 12 Q CA -0.110 55.803 55.803 0.183 0.000 0.901 12 Q CB 1.523 30.340 28.738 0.131 0.000 1.259 12 Q HN 0.726 nan 8.270 nan 0.000 0.489 13 A N 0.947 123.907 122.820 0.234 0.000 2.488 13 A HA 0.331 4.651 4.320 0.001 0.000 0.295 13 A C 0.288 177.951 177.584 0.130 0.000 1.045 13 A CA -0.508 51.650 52.037 0.202 0.000 0.703 13 A CB 1.303 20.453 19.000 0.250 0.000 1.271 13 A HN 0.605 nan 8.150 nan 0.000 0.400 14 E N 1.046 121.293 120.200 0.079 0.000 2.106 14 E HA -0.035 4.315 4.350 0.001 0.000 0.192 14 E C -0.159 176.470 176.600 0.048 0.000 0.984 14 E CA 1.844 58.278 56.400 0.057 0.000 0.806 14 E CB 0.274 29.993 29.700 0.032 0.000 0.750 14 E HN 0.625 nan 8.360 nan 0.000 0.458 15 D N -1.632 118.776 120.400 0.014 0.000 2.931 15 D HA 0.039 4.679 4.640 0.001 0.000 0.215 15 D C 0.277 176.508 176.300 -0.115 0.000 1.297 15 D CA -0.495 53.490 54.000 -0.025 0.000 0.892 15 D CB 0.905 41.678 40.800 -0.045 0.000 1.642 15 D HN -0.006 nan 8.370 nan 0.000 0.560 16 I N 3.692 124.131 120.570 -0.218 0.000 2.423 16 I HA -0.127 4.043 4.170 0.001 0.000 0.254 16 I C 1.830 177.752 176.117 -0.324 0.000 1.151 16 I CA 1.573 62.662 61.300 -0.352 0.000 1.421 16 I CB -0.011 37.526 38.000 -0.771 0.000 1.079 16 I HN 0.392 nan 8.210 nan 0.000 0.431 17 R N 0.148 120.417 120.500 -0.385 0.000 2.328 17 R HA -0.094 4.246 4.340 0.001 0.000 0.207 17 R C 1.488 177.604 176.300 -0.306 0.000 1.056 17 R CA 0.915 56.728 56.100 -0.479 0.000 1.016 17 R CB -0.384 29.640 30.300 -0.459 0.000 0.872 17 R HN 0.354 nan 8.270 nan 0.000 0.471 18 D N 0.229 120.491 120.400 -0.230 0.000 2.183 18 D HA -0.079 4.562 4.640 0.001 0.000 0.203 18 D C 1.526 177.687 176.300 -0.231 0.000 0.969 18 D CA 0.953 54.846 54.000 -0.179 0.000 0.842 18 D CB 0.220 40.948 40.800 -0.120 0.000 0.957 18 D HN 0.116 nan 8.370 nan 0.000 0.484 19 I N -1.274 119.106 120.570 -0.318 0.000 2.810 19 I HA 0.015 4.186 4.170 0.001 0.000 0.262 19 I C 0.143 175.843 176.117 -0.695 0.000 1.131 19 I CA 0.532 61.525 61.300 -0.512 0.000 1.453 19 I CB -0.832 36.731 38.000 -0.729 0.000 1.161 19 I HN -0.132 nan 8.210 nan 0.000 0.444 20 Y N 1.170 121.301 120.300 -0.282 0.000 2.485 20 Y HA 0.461 5.011 4.550 0.001 0.000 0.345 20 Y C -0.222 175.485 175.900 -0.322 0.000 0.998 20 Y CA -1.231 56.743 58.100 -0.209 0.000 1.059 20 Y CB 1.230 39.656 38.460 -0.057 0.000 1.234 20 Y HN -0.052 nan 8.280 nan 0.000 0.461 21 D N 2.661 123.037 120.400 -0.039 0.000 2.373 21 D HA 0.214 4.854 4.640 0.001 0.000 0.227 21 D C -0.695 175.650 176.300 0.076 0.000 1.091 21 D CA -0.197 53.743 54.000 -0.100 0.000 0.840 21 D CB 0.782 41.541 40.800 -0.067 0.000 1.060 21 D HN 0.157 nan 8.370 nan 0.000 0.502 22 F N 2.169 122.094 119.950 -0.040 0.000 2.459 22 F HA 0.161 4.688 4.527 0.001 0.000 0.346 22 F C 1.739 177.476 175.800 -0.106 0.000 1.128 22 F CA -0.285 57.677 58.000 -0.063 0.000 1.268 22 F CB 0.488 39.457 39.000 -0.051 0.000 1.161 22 F HN 0.141 nan 8.300 nan 0.000 0.583 23 R N 0.535 121.067 120.500 0.055 0.000 1.972 23 R HA 0.276 4.617 4.340 0.001 0.000 0.125 23 R C -0.459 175.826 176.300 -0.024 0.000 1.931 23 R CA -0.203 55.820 56.100 -0.128 0.000 1.656 23 R CB -0.484 29.544 30.300 -0.453 0.000 1.368 23 R HN 0.498 nan 8.270 nan 0.000 0.479 24 D N -0.015 120.390 120.400 0.008 0.000 2.553 24 D HA 0.354 4.994 4.640 0.001 0.000 0.249 24 D C -0.649 175.632 176.300 -0.031 0.000 1.062 24 D CA -0.669 53.349 54.000 0.030 0.000 1.085 24 D CB 1.809 42.666 40.800 0.095 0.000 1.350 24 D HN 0.029 nan 8.370 nan 0.000 0.575 25 V N -0.197 119.691 119.914 -0.043 0.000 3.036 25 V HA 0.326 4.446 4.120 0.001 0.000 0.308 25 V C 1.552 177.583 176.094 -0.104 0.000 1.070 25 V CA -0.493 61.765 62.300 -0.069 0.000 1.056 25 V CB 0.937 32.734 31.823 -0.043 0.000 1.084 25 V HN 0.606 nan 8.190 nan 0.000 0.471 26 L N 2.014 123.158 121.223 -0.132 0.000 2.275 26 L HA 0.311 4.651 4.340 0.001 0.000 0.215 26 L C 1.278 177.887 176.870 -0.435 0.000 1.119 26 L CA 1.529 56.169 54.840 -0.333 0.000 0.790 26 L CB -0.539 41.352 42.059 -0.279 0.000 0.919 26 L HN 1.135 nan 8.230 nan 0.000 0.443 27 G N -1.209 107.512 108.800 -0.132 0.000 2.399 27 G HA2 0.177 4.137 3.960 0.001 0.000 0.256 27 G HA3 0.177 4.137 3.960 0.001 0.000 0.256 27 G C -0.861 174.113 174.900 0.123 0.000 1.236 27 G CA 0.067 45.128 45.100 -0.065 0.000 0.914 27 G HN 0.011 nan 8.290 nan 0.000 0.482 28 T N -2.114 112.573 114.554 0.220 0.000 2.938 28 T HA 0.767 5.118 4.350 0.001 0.000 0.285 28 T C 1.446 176.288 174.700 0.237 0.000 1.028 28 T CA 0.707 62.933 62.100 0.210 0.000 1.005 28 T CB 1.210 70.204 68.868 0.210 0.000 1.157 28 T HN 2.635 nan 8.240 nan 0.000 0.550 29 G N 1.187 110.073 108.800 0.143 0.000 2.602 29 G HA2 -0.219 3.741 3.960 0.001 0.000 0.310 29 G HA3 -0.219 3.741 3.960 0.001 0.000 0.310 29 G C 1.344 176.254 174.900 0.015 0.000 1.183 29 G CA 1.347 46.497 45.100 0.083 0.000 0.979 29 G HN 1.682 nan 8.290 nan 0.000 0.545 30 A N -0.880 121.880 122.820 -0.099 0.000 1.877 30 A HA 0.301 4.622 4.320 0.001 0.000 0.216 30 A C 2.250 179.724 177.584 -0.184 0.000 1.186 30 A CA 2.503 54.400 52.037 -0.234 0.000 0.620 30 A CB -0.540 18.173 19.000 -0.478 0.000 0.822 30 A HN 0.890 nan 8.150 nan 0.000 0.443 31 F N 1.538 121.514 119.950 0.043 0.000 2.408 31 F HA -0.128 4.399 4.527 0.001 0.000 0.300 31 F C 2.629 178.411 175.800 -0.031 0.000 1.090 31 F CA 1.216 59.225 58.000 0.015 0.000 1.427 31 F CB -0.526 38.483 39.000 0.014 0.000 1.070 31 F HN 0.327 nan 8.300 nan 0.000 0.549 32 S N -1.056 114.722 115.700 0.129 0.000 2.561 32 S HA -0.055 4.416 4.470 0.001 0.000 0.225 32 S C 1.549 176.153 174.600 0.006 0.000 0.977 32 S CA 0.508 58.741 58.200 0.055 0.000 0.926 32 S CB -0.211 63.017 63.200 0.046 0.000 0.769 32 S HN 0.262 nan 8.310 nan 0.000 0.533 33 E N 1.180 121.379 120.200 -0.000 0.000 2.442 33 E HA 0.194 4.545 4.350 0.001 0.000 0.195 33 E C 0.024 176.595 176.600 -0.047 0.000 1.030 33 E CA 0.146 56.526 56.400 -0.034 0.000 0.869 33 E CB 0.205 29.881 29.700 -0.041 0.000 0.857 33 E HN 0.434 nan 8.360 nan 0.000 0.505 34 V N 2.744 122.647 119.914 -0.019 0.000 2.398 34 V HA 0.233 4.353 4.120 0.001 0.000 0.286 34 V C 0.301 176.341 176.094 -0.090 0.000 1.026 34 V CA -0.602 61.676 62.300 -0.037 0.000 0.868 34 V CB 1.930 33.778 31.823 0.042 0.000 0.982 34 V HN -0.012 nan 8.190 nan 0.000 0.443 35 I N 5.172 125.636 120.570 -0.178 0.000 2.353 35 I HA 0.330 4.501 4.170 0.001 0.000 0.293 35 I C -0.166 175.827 176.117 -0.207 0.000 0.992 35 I CA -0.445 60.695 61.300 -0.268 0.000 1.268 35 I CB 1.682 39.335 38.000 -0.579 0.000 1.387 35 I HN 0.480 nan 8.210 nan 0.000 0.478 36 L N 7.006 128.146 121.223 -0.139 0.000 2.292 36 L HA 0.743 5.084 4.340 0.001 0.000 0.284 36 L C -0.218 176.623 176.870 -0.047 0.000 1.065 36 L CA 0.270 55.069 54.840 -0.069 0.000 0.806 36 L CB 1.036 43.082 42.059 -0.021 0.000 1.175 36 L HN 0.737 nan 8.230 nan 0.000 0.431 37 A N 4.110 126.937 122.820 0.012 0.000 2.609 37 A HA 0.639 4.959 4.320 0.001 0.000 0.291 37 A C -1.289 176.384 177.584 0.148 0.000 1.096 37 A CA -0.677 51.444 52.037 0.140 0.000 0.684 37 A CB 1.122 20.330 19.000 0.346 0.000 1.282 37 A HN 0.700 nan 8.150 nan 0.000 0.412 38 E N 0.728 121.027 120.200 0.165 0.000 2.166 38 E HA 0.275 4.626 4.350 0.001 0.000 0.275 38 E C -1.298 175.404 176.600 0.170 0.000 0.941 38 E CA -0.619 55.858 56.400 0.130 0.000 0.784 38 E CB 1.130 30.852 29.700 0.037 0.000 1.115 38 E HN 0.603 nan 8.360 nan 0.000 0.399 39 D N 4.043 124.533 120.400 0.150 0.000 2.346 39 D HA -0.002 4.638 4.640 0.001 0.000 0.260 39 D C 0.784 177.014 176.300 -0.116 0.000 1.252 39 D CA 0.388 54.358 54.000 -0.050 0.000 0.895 39 D CB 0.854 41.674 40.800 0.034 0.000 1.097 39 D HN 0.435 nan 8.370 nan 0.000 0.489 40 K N 3.191 123.463 120.400 -0.214 0.000 2.074 40 K HA -0.225 4.095 4.320 0.001 0.000 0.209 40 K C 1.940 178.475 176.600 -0.107 0.000 1.048 40 K CA 1.143 57.340 56.287 -0.149 0.000 0.926 40 K CB 0.164 32.554 32.500 -0.183 0.000 0.713 40 K HN 0.367 nan 8.250 nan 0.000 0.444 41 R N 0.459 120.886 120.500 -0.123 0.000 2.061 41 R HA -0.106 4.235 4.340 0.001 0.000 0.230 41 R C 2.174 178.451 176.300 -0.038 0.000 1.140 41 R CA 2.188 58.244 56.100 -0.072 0.000 0.940 41 R CB -0.215 30.044 30.300 -0.068 0.000 0.839 41 R HN 0.303 nan 8.270 nan 0.000 0.429 42 T N -2.620 111.918 114.554 -0.027 0.000 3.060 42 T HA 0.129 4.479 4.350 0.001 0.000 0.249 42 T C 0.605 175.310 174.700 0.009 0.000 1.079 42 T CA 0.157 62.258 62.100 0.001 0.000 1.013 42 T CB 0.273 69.154 68.868 0.021 0.000 0.975 42 T HN 0.416 nan 8.240 nan 0.000 0.518 43 Q N 0.041 119.842 119.800 0.000 0.000 2.460 43 Q HA -0.186 4.155 4.340 0.001 0.000 0.248 43 Q C 0.067 176.091 176.000 0.040 0.000 0.847 43 Q CA 0.825 56.636 55.803 0.014 0.000 1.214 43 Q CB -1.326 27.418 28.738 0.010 0.000 1.523 43 Q HN 0.727 nan 8.270 nan 0.000 0.602 44 K N 1.213 121.647 120.400 0.056 0.000 2.350 44 K HA 0.297 4.617 4.320 0.001 0.000 0.279 44 K C -0.306 176.355 176.600 0.102 0.000 1.027 44 K CA -0.163 56.171 56.287 0.078 0.000 0.969 44 K CB 0.476 33.030 32.500 0.090 0.000 0.954 44 K HN 0.137 nan 8.250 nan 0.000 0.474 45 L N 5.056 126.332 121.223 0.087 0.000 2.349 45 L HA 0.293 4.634 4.340 0.001 0.000 0.275 45 L C -0.162 176.758 176.870 0.085 0.000 1.115 45 L CA -0.542 54.349 54.840 0.085 0.000 0.820 45 L CB 1.349 43.450 42.059 0.069 0.000 1.135 45 L HN 0.556 nan 8.230 nan 0.000 0.445 46 V N 0.473 120.429 119.914 0.070 0.000 3.159 46 V HA 0.899 5.020 4.120 0.001 0.000 0.308 46 V C -0.592 175.491 176.094 -0.018 0.000 1.190 46 V CA -0.929 61.391 62.300 0.032 0.000 1.037 46 V CB 1.779 33.611 31.823 0.014 0.000 1.060 46 V HN 0.756 nan 8.190 nan 0.000 0.437 47 A N 2.422 125.228 122.820 -0.023 0.000 2.305 47 A HA 0.923 5.244 4.320 0.001 0.000 0.322 47 A C -0.617 176.912 177.584 -0.093 0.000 1.187 47 A CA -0.654 51.362 52.037 -0.035 0.000 0.825 47 A CB 0.534 19.553 19.000 0.032 0.000 1.164 47 A HN 0.929 nan 8.150 nan 0.000 0.498 48 I N 2.079 122.565 120.570 -0.141 0.000 2.447 48 I HA 0.346 4.516 4.170 0.001 0.000 0.287 48 I C -0.146 175.903 176.117 -0.114 0.000 1.023 48 I CA -0.441 60.765 61.300 -0.158 0.000 1.083 48 I CB 2.065 39.905 38.000 -0.267 0.000 1.245 48 I HN 0.603 nan 8.210 nan 0.000 0.434 49 K N 5.529 125.895 120.400 -0.057 0.000 2.235 49 K HA 0.404 4.724 4.320 0.001 0.000 0.266 49 K C -1.133 175.436 176.600 -0.053 0.000 0.980 49 K CA -0.445 55.808 56.287 -0.056 0.000 0.849 49 K CB 1.783 34.257 32.500 -0.043 0.000 1.098 49 K HN 0.722 nan 8.250 nan 0.000 0.445 50 C N 7.600 126.847 119.300 -0.089 0.000 2.225 50 C HA 0.444 4.905 4.460 0.001 0.000 0.328 50 C C 0.167 175.010 174.990 -0.245 0.000 1.187 50 C CA -0.749 58.142 59.018 -0.211 0.000 1.665 50 C CB -1.348 26.283 27.740 -0.182 0.000 2.253 50 C HN 0.713 nan 8.230 nan 0.000 0.497 51 I N 7.199 127.621 120.570 -0.247 0.000 2.269 51 I HA 0.256 4.427 4.170 0.001 0.000 0.293 51 I C 1.209 177.256 176.117 -0.118 0.000 1.106 51 I CA -0.027 61.183 61.300 -0.149 0.000 1.248 51 I CB 0.297 38.236 38.000 -0.103 0.000 1.444 51 I HN 0.824 nan 8.210 nan 0.000 0.497 52 A N 5.661 128.436 122.820 -0.074 0.000 2.555 52 A HA 0.495 4.815 4.320 0.001 0.000 0.233 52 A C 0.428 178.056 177.584 0.075 0.000 1.060 52 A CA 0.324 52.420 52.037 0.098 0.000 0.759 52 A CB 0.113 19.168 19.000 0.092 0.000 0.995 52 A HN 0.757 nan 8.150 nan 0.000 0.506 65 N N 1.391 120.179 118.700 0.146 0.000 2.250 65 N HA -0.110 4.630 4.740 0.001 0.000 0.181 65 N C 1.682 177.275 175.510 0.138 0.000 1.017 65 N CA 1.317 54.436 53.050 0.115 0.000 0.866 65 N CB -0.495 38.028 38.487 0.059 0.000 0.985 65 N HN 0.345 nan 8.380 nan 0.000 0.429 66 E N 0.096 120.370 120.200 0.125 0.000 2.023 66 E HA -0.170 4.181 4.350 0.001 0.000 0.196 66 E C 1.656 178.346 176.600 0.149 0.000 1.003 66 E CA 1.561 58.031 56.400 0.116 0.000 0.809 66 E CB -0.150 29.605 29.700 0.091 0.000 0.755 66 E HN 0.482 nan 8.360 nan 0.000 0.449 67 I N 1.478 122.151 120.570 0.172 0.000 2.194 67 I HA -0.264 3.907 4.170 0.001 0.000 0.246 67 I C 2.611 178.891 176.117 0.271 0.000 1.093 67 I CA 1.479 62.886 61.300 0.178 0.000 1.355 67 I CB -1.817 36.268 38.000 0.141 0.000 1.046 67 I HN 0.179 nan 8.210 nan 0.000 0.413 68 A N 0.344 123.380 122.820 0.360 0.000 1.969 68 A HA -0.100 4.220 4.320 0.001 0.000 0.218 68 A C 2.553 180.282 177.584 0.241 0.000 1.169 68 A CA 1.519 53.771 52.037 0.359 0.000 0.635 68 A CB -0.787 18.354 19.000 0.235 0.000 0.810 68 A HN 0.256 nan 8.150 nan 0.000 0.445 69 V N 0.320 120.343 119.914 0.182 0.000 2.270 69 V HA -0.256 3.864 4.120 0.001 0.000 0.245 69 V C 2.559 178.741 176.094 0.147 0.000 1.043 69 V CA 1.924 64.309 62.300 0.141 0.000 1.014 69 V CB -0.890 31.003 31.823 0.116 0.000 0.645 69 V HN 0.581 nan 8.190 nan 0.000 0.447 70 L N -0.411 120.901 121.223 0.149 0.000 2.043 70 L HA -0.277 4.063 4.340 0.001 0.000 0.212 70 L C 2.581 179.512 176.870 0.103 0.000 1.075 70 L CA 2.362 57.267 54.840 0.108 0.000 0.752 70 L CB -1.028 41.092 42.059 0.103 0.000 0.891 70 L HN 0.442 nan 8.230 nan 0.000 0.432 71 H N 0.678 119.795 119.070 0.079 0.000 2.431 71 H HA -0.165 4.391 4.556 0.001 0.000 0.297 71 H C 1.565 176.936 175.328 0.071 0.000 1.115 71 H CA 1.532 57.627 56.048 0.078 0.000 1.277 71 H CB 0.303 30.139 29.762 0.124 0.000 1.372 71 H HN 0.046 nan 8.280 nan 0.000 0.516 72 K N 0.276 120.800 120.400 0.207 0.000 2.372 72 K HA 0.169 4.490 4.320 0.001 0.000 0.200 72 K C -0.137 176.532 176.600 0.116 0.000 1.022 72 K CA -0.001 56.381 56.287 0.159 0.000 1.125 72 K CB 0.578 33.180 32.500 0.170 0.000 0.855 72 K HN 0.372 nan 8.250 nan 0.000 0.524 73 I N 3.160 123.783 120.570 0.088 0.000 2.406 73 I HA 0.006 4.176 4.170 0.001 0.000 0.293 73 I C -0.126 176.024 176.117 0.055 0.000 1.101 73 I CA 0.051 61.432 61.300 0.135 0.000 1.334 73 I CB 0.225 38.250 38.000 0.041 0.000 1.421 73 I HN -0.344 nan 8.210 nan 0.000 0.513 74 K N 6.049 126.503 120.400 0.091 0.000 2.483 74 K HA 0.487 4.808 4.320 0.001 0.000 0.256 74 K C -1.091 175.305 176.600 -0.339 0.000 0.961 74 K CA -0.737 55.496 56.287 -0.090 0.000 0.873 74 K CB 1.572 34.054 32.500 -0.030 0.000 1.107 74 K HN 0.541 nan 8.250 nan 0.000 0.432 75 H N 1.532 120.299 119.070 -0.504 0.000 3.038 75 H HA 0.281 4.838 4.556 0.001 0.000 0.362 75 H C -2.059 173.058 175.328 -0.351 0.000 1.167 75 H CA -1.311 54.370 56.048 -0.611 0.000 1.197 75 H CB 2.181 31.331 29.762 -1.021 0.000 1.840 75 H HN 0.194 nan 8.280 nan 0.000 0.540 76 P HA -0.133 nan 4.420 nan 0.000 0.216 76 P C -0.092 177.125 177.300 -0.139 0.000 1.153 76 P CA 1.592 64.498 63.100 -0.323 0.000 0.858 76 P CB 0.208 31.683 31.700 -0.376 0.000 0.789 77 N N -1.373 117.383 118.700 0.093 0.000 2.314 77 N HA 0.170 4.910 4.740 0.001 0.000 0.200 77 N C 0.068 175.580 175.510 0.002 0.000 1.135 77 N CA 0.131 53.222 53.050 0.069 0.000 0.835 77 N CB -0.052 38.474 38.487 0.066 0.000 0.989 77 N HN 0.195 nan 8.380 nan 0.000 0.478 78 I N 0.139 120.695 120.570 -0.023 0.000 2.569 78 I HA 0.262 4.432 4.170 0.001 0.000 0.296 78 I C -0.295 175.784 176.117 -0.063 0.000 1.028 78 I CA -1.320 59.924 61.300 -0.093 0.000 1.082 78 I CB 2.410 40.285 38.000 -0.208 0.000 1.264 78 I HN -0.251 nan 8.210 nan 0.000 0.429 79 V N 5.324 125.219 119.914 -0.030 0.000 2.397 79 V HA 0.199 4.320 4.120 0.001 0.000 0.262 79 V C 0.875 176.954 176.094 -0.025 0.000 1.047 79 V CA -0.276 62.027 62.300 0.005 0.000 1.003 79 V CB 0.597 32.449 31.823 0.049 0.000 1.037 79 V HN 0.853 nan 8.190 nan 0.000 0.480 80 A N 5.760 128.562 122.820 -0.031 0.000 2.448 80 A HA 0.470 4.791 4.320 0.001 0.000 0.239 80 A C -0.174 177.381 177.584 -0.048 0.000 1.080 80 A CA -0.153 51.849 52.037 -0.057 0.000 0.779 80 A CB 0.247 19.210 19.000 -0.061 0.000 1.026 80 A HN 0.859 nan 8.150 nan 0.000 0.499 81 L N 1.461 122.631 121.223 -0.089 0.000 2.301 81 L HA 0.296 4.637 4.340 0.001 0.000 0.278 81 L C -0.138 176.622 176.870 -0.183 0.000 1.022 81 L CA -0.619 54.165 54.840 -0.092 0.000 0.854 81 L CB 0.728 42.740 42.059 -0.078 0.000 1.226 81 L HN 0.839 nan 8.230 nan 0.000 0.429 82 D N 2.055 122.400 120.400 -0.092 0.000 2.085 82 D HA -0.026 4.615 4.640 0.001 0.000 0.199 82 D C 0.105 176.378 176.300 -0.045 0.000 0.981 82 D CA 1.183 55.138 54.000 -0.075 0.000 0.834 82 D CB 0.436 41.254 40.800 0.029 0.000 0.992 82 D HN 0.480 nan 8.370 nan 0.000 0.457 83 D N -1.154 119.295 120.400 0.082 0.000 2.559 83 D HA 0.524 5.165 4.640 0.001 0.000 0.250 83 D C -1.117 175.294 176.300 0.185 0.000 1.135 83 D CA -0.614 53.514 54.000 0.214 0.000 0.955 83 D CB 2.315 43.301 40.800 0.311 0.000 1.442 83 D HN -0.157 nan 8.370 nan 0.000 0.471 84 I N 1.654 122.301 120.570 0.128 0.000 2.569 84 I HA 0.326 4.497 4.170 0.001 0.000 0.290 84 I C -1.342 174.758 176.117 -0.029 0.000 1.088 84 I CA -0.686 60.597 61.300 -0.028 0.000 1.047 84 I CB 1.929 39.672 38.000 -0.427 0.000 1.237 84 I HN 0.223 nan 8.210 nan 0.000 0.421 85 Y N 3.462 123.786 120.300 0.041 0.000 2.462 85 Y HA 0.417 4.967 4.550 0.001 0.000 0.346 85 Y C -0.195 175.820 175.900 0.191 0.000 0.976 85 Y CA -0.708 57.480 58.100 0.147 0.000 1.044 85 Y CB 2.214 40.793 38.460 0.199 0.000 1.230 85 Y HN 0.446 nan 8.280 nan 0.000 0.455 86 E N 1.977 122.389 120.200 0.352 0.000 2.129 86 E HA 0.501 4.852 4.350 0.001 0.000 0.268 86 E C -1.372 175.436 176.600 0.347 0.000 0.900 86 E CA -0.309 56.277 56.400 0.310 0.000 0.755 86 E CB 1.159 31.038 29.700 0.299 0.000 1.117 86 E HN 0.487 nan 8.360 nan 0.000 0.410 87 S N 3.333 119.284 115.700 0.418 0.000 2.736 87 S HA 0.632 5.103 4.470 0.001 0.000 0.285 87 S C 0.124 174.884 174.600 0.267 0.000 1.163 87 S CA 0.407 58.821 58.200 0.357 0.000 1.025 87 S CB 0.885 64.313 63.200 0.379 0.000 1.030 87 S HN 0.983 nan 8.310 nan 0.000 0.486 88 G N 3.964 112.832 108.800 0.114 0.000 2.550 88 G HA2 -0.171 3.790 3.960 0.001 0.000 0.277 88 G HA3 -0.171 3.790 3.960 0.001 0.000 0.277 88 G C 0.571 175.396 174.900 -0.125 0.000 1.190 88 G CA 0.027 45.116 45.100 -0.018 0.000 0.971 88 G HN 1.700 nan 8.290 nan 0.000 0.559 89 G N 0.049 108.624 108.800 -0.376 0.000 3.782 89 G HA2 0.584 4.544 3.960 0.001 0.000 0.288 89 G HA3 0.584 4.544 3.960 0.001 0.000 0.288 89 G C 0.084 174.714 174.900 -0.451 0.000 1.300 89 G CA 0.739 45.635 45.100 -0.340 0.000 1.261 89 G HN 0.967 nan 8.290 nan 0.000 0.591 90 H N -1.677 117.372 119.070 -0.035 0.000 3.008 90 H HA 0.559 5.115 4.556 0.001 0.000 0.354 90 H C -1.501 173.663 175.328 -0.273 0.000 1.252 90 H CA -0.986 54.930 56.048 -0.221 0.000 1.117 90 H CB 2.299 31.769 29.762 -0.487 0.000 1.857 90 H HN 0.084 nan 8.280 nan 0.000 0.547 91 L N 1.762 122.848 121.223 -0.228 0.000 2.322 91 L HA 0.383 4.723 4.340 0.001 0.000 0.281 91 L C -1.575 175.059 176.870 -0.393 0.000 1.014 91 L CA -0.428 54.276 54.840 -0.228 0.000 0.815 91 L CB 0.741 42.693 42.059 -0.179 0.000 1.247 91 L HN 0.558 nan 8.230 nan 0.000 0.421 92 Y N 5.257 125.554 120.300 -0.005 0.000 2.388 92 Y HA 0.471 5.021 4.550 0.001 0.000 0.328 92 Y C -0.743 175.136 175.900 -0.035 0.000 0.963 92 Y CA -0.817 57.285 58.100 0.003 0.000 1.240 92 Y CB 1.129 39.635 38.460 0.077 0.000 1.118 92 Y HN 0.263 nan 8.280 nan 0.000 0.484 93 L N 5.406 126.655 121.223 0.042 0.000 2.295 93 L HA 0.267 4.608 4.340 0.001 0.000 0.288 93 L C -0.490 176.379 176.870 -0.000 0.000 1.079 93 L CA -0.335 54.503 54.840 -0.004 0.000 0.830 93 L CB -0.102 41.931 42.059 -0.042 0.000 1.200 93 L HN 0.448 nan 8.230 nan 0.000 0.438 94 I N 5.211 125.793 120.570 0.019 0.000 2.329 94 I HA 0.171 4.341 4.170 0.001 0.000 0.295 94 I C 0.335 176.445 176.117 -0.011 0.000 1.109 94 I CA 0.045 61.322 61.300 -0.038 0.000 1.297 94 I CB -0.131 37.883 38.000 0.022 0.000 1.433 94 I HN 0.402 nan 8.210 nan 0.000 0.509 95 M N 4.553 124.140 119.600 -0.023 0.000 2.359 95 M HA 0.293 4.773 4.480 0.001 0.000 0.322 95 M C 0.294 176.608 176.300 0.024 0.000 1.166 95 M CA -0.534 54.768 55.300 0.003 0.000 1.067 95 M CB 0.575 33.185 32.600 0.016 0.000 1.523 95 M HN 0.523 nan 8.290 nan 0.000 0.467 96 Q N 1.676 121.499 119.800 0.038 0.000 2.311 96 Q HA 0.299 4.640 4.340 0.001 0.000 0.272 96 Q C -1.417 174.634 176.000 0.086 0.000 1.012 96 Q CA -0.269 55.574 55.803 0.068 0.000 0.891 96 Q CB 0.797 29.578 28.738 0.073 0.000 1.201 96 Q HN 0.616 nan 8.270 nan 0.000 0.391 97 L N 5.556 126.831 121.223 0.087 0.000 2.312 97 L HA 0.464 4.804 4.340 0.001 0.000 0.281 97 L C -0.993 175.896 176.870 0.033 0.000 1.070 97 L CA -0.486 54.401 54.840 0.078 0.000 0.805 97 L CB 1.535 43.630 42.059 0.060 0.000 1.174 97 L HN 0.574 nan 8.230 nan 0.000 0.434 98 V N 1.763 121.708 119.914 0.050 0.000 2.628 98 V HA 0.767 4.888 4.120 0.001 0.000 0.306 98 V C 0.163 176.263 176.094 0.009 0.000 1.045 98 V CA 0.315 62.563 62.300 -0.086 0.000 0.905 98 V CB 1.457 33.236 31.823 -0.074 0.000 0.997 98 V HN 0.896 nan 8.190 nan 0.000 0.436 99 S N 1.023 116.656 115.700 -0.111 0.000 2.733 99 S HA 0.276 4.746 4.470 0.001 0.000 0.247 99 S C 1.392 175.985 174.600 -0.011 0.000 1.043 99 S CA 0.427 58.657 58.200 0.050 0.000 1.066 99 S CB 0.625 63.823 63.200 -0.002 0.000 1.045 99 S HN 1.392 nan 8.310 nan 0.000 0.586 100 G N 1.388 110.115 108.800 -0.122 0.000 2.744 100 G HA2 0.461 4.422 3.960 0.001 0.000 0.211 100 G HA3 0.461 4.422 3.960 0.001 0.000 0.211 100 G C 1.006 175.850 174.900 -0.093 0.000 1.143 100 G CA 0.214 45.278 45.100 -0.060 0.000 0.788 100 G HN 1.233 nan 8.290 nan 0.000 0.534 101 G N -0.072 108.518 108.800 -0.350 0.000 2.741 101 G HA2 -0.188 3.772 3.960 0.001 0.000 0.222 101 G HA3 -0.188 3.772 3.960 0.001 0.000 0.222 101 G C -0.344 174.413 174.900 -0.238 0.000 1.364 101 G CA -0.324 44.553 45.100 -0.373 0.000 0.866 101 G HN 0.514 nan 8.290 nan 0.000 0.555 102 E N -0.180 119.953 120.200 -0.112 0.000 2.383 102 E HA 0.367 4.717 4.350 0.001 0.000 0.264 102 E C 1.521 178.160 176.600 0.066 0.000 1.050 102 E CA -0.324 56.056 56.400 -0.035 0.000 0.896 102 E CB 1.265 30.983 29.700 0.030 0.000 0.982 102 E HN 0.618 nan 8.360 nan 0.000 0.424 103 L N 2.927 124.123 121.223 -0.044 0.000 1.963 103 L HA -0.263 4.078 4.340 0.001 0.000 0.220 103 L C 1.599 178.511 176.870 0.070 0.000 1.076 103 L CA 1.971 56.799 54.840 -0.020 0.000 0.772 103 L CB -0.523 41.282 42.059 -0.423 0.000 0.892 103 L HN 0.612 nan 8.230 nan 0.000 0.435 104 F N 0.450 120.396 119.950 -0.007 0.000 2.095 104 F HA -0.216 4.312 4.527 0.001 0.000 0.298 104 F C 2.433 178.223 175.800 -0.017 0.000 1.104 104 F CA 1.491 59.464 58.000 -0.045 0.000 1.232 104 F CB -1.440 37.512 39.000 -0.081 0.000 0.987 104 F HN 0.223 nan 8.300 nan 0.000 0.475 105 D N -0.143 120.375 120.400 0.197 0.000 2.126 105 D HA -0.183 4.458 4.640 0.001 0.000 0.190 105 D C 2.457 178.785 176.300 0.046 0.000 1.001 105 D CA 1.282 55.341 54.000 0.099 0.000 0.841 105 D CB -0.273 40.566 40.800 0.064 0.000 0.949 105 D HN 0.097 nan 8.370 nan 0.000 0.446 106 R N 0.188 120.696 120.500 0.014 0.000 2.070 106 R HA -0.049 4.291 4.340 0.001 0.000 0.233 106 R C 2.681 178.940 176.300 -0.069 0.000 1.137 106 R CA 0.557 56.593 56.100 -0.106 0.000 0.945 106 R CB -0.935 29.144 30.300 -0.368 0.000 0.845 106 R HN 0.335 nan 8.270 nan 0.000 0.430 107 I N 0.563 121.125 120.570 -0.013 0.000 2.163 107 I HA -0.276 3.895 4.170 0.001 0.000 0.243 107 I C 2.468 178.620 176.117 0.058 0.000 1.085 107 I CA 1.222 62.480 61.300 -0.071 0.000 1.347 107 I CB -0.400 37.485 38.000 -0.191 0.000 1.044 107 I HN -0.079 nan 8.210 nan 0.000 0.408 108 V N 1.442 121.394 119.914 0.064 0.000 2.453 108 V HA -0.265 3.855 4.120 0.001 0.000 0.252 108 V C 1.852 178.065 176.094 0.198 0.000 1.068 108 V CA 2.253 64.608 62.300 0.092 0.000 1.070 108 V CB -0.821 31.021 31.823 0.031 0.000 0.664 108 V HN 0.623 nan 8.190 nan 0.000 0.461 109 E N -1.085 119.171 120.200 0.093 0.000 2.423 109 E HA 0.077 4.427 4.350 0.001 0.000 0.198 109 E C 1.480 178.051 176.600 -0.049 0.000 1.038 109 E CA -0.202 56.218 56.400 0.033 0.000 1.011 109 E CB 0.159 29.856 29.700 -0.006 0.000 1.118 109 E HN 0.436 nan 8.360 nan 0.000 0.451 110 K N 0.425 120.759 120.400 -0.109 0.000 2.098 110 K HA 0.038 4.359 4.320 0.001 0.000 0.203 110 K C 1.463 177.848 176.600 -0.359 0.000 1.051 110 K CA 1.127 57.278 56.287 -0.226 0.000 0.957 110 K CB 0.037 32.445 32.500 -0.152 0.000 0.738 110 K HN 0.375 nan 8.250 nan 0.000 0.447 111 G N 0.839 109.114 108.800 -0.876 0.000 2.498 111 G HA2 -0.302 3.658 3.960 0.001 0.000 0.229 111 G HA3 -0.302 3.658 3.960 0.001 0.000 0.229 111 G C 0.067 174.850 174.900 -0.195 0.000 1.156 111 G CA 0.288 45.114 45.100 -0.457 0.000 0.680 111 G HN 0.295 nan 8.290 nan 0.000 0.512 112 F N 0.993 120.780 119.950 -0.271 0.000 2.553 112 F HA 0.746 5.273 4.527 0.001 0.000 0.335 112 F C -0.969 174.874 175.800 0.071 0.000 1.148 112 F CA -1.946 56.020 58.000 -0.057 0.000 0.963 112 F CB 1.409 40.387 39.000 -0.037 0.000 1.217 112 F HN 0.290 nan 8.300 nan 0.000 0.441 113 Y N 4.768 124.844 120.300 -0.373 0.000 2.470 113 Y HA 0.623 5.174 4.550 0.001 0.000 0.341 113 Y C -0.643 175.054 175.900 -0.338 0.000 1.021 113 Y CA -0.455 57.509 58.100 -0.226 0.000 1.025 113 Y CB 1.817 40.303 38.460 0.043 0.000 1.266 113 Y HN 0.716 nan 8.280 nan 0.000 0.448 114 T N 0.184 114.297 114.554 -0.734 0.000 2.669 114 T HA 0.367 4.717 4.350 0.001 0.000 0.283 114 T C 0.389 174.750 174.700 -0.565 0.000 1.019 114 T CA -0.615 61.136 62.100 -0.582 0.000 1.039 114 T CB 1.644 70.246 68.868 -0.444 0.000 1.374 114 T HN 0.655 nan 8.240 nan 0.000 0.523 115 E N -0.135 119.908 120.200 -0.261 0.000 2.150 115 E HA -0.052 4.298 4.350 0.001 0.000 0.193 115 E C 2.265 178.746 176.600 -0.198 0.000 0.985 115 E CA 0.618 56.992 56.400 -0.043 0.000 0.814 115 E CB -0.013 29.802 29.700 0.191 0.000 0.752 115 E HN 0.458 nan 8.360 nan 0.000 0.466 116 R N 0.751 121.102 120.500 -0.249 0.000 2.092 116 R HA -0.112 4.229 4.340 0.001 0.000 0.231 116 R C 1.792 177.926 176.300 -0.277 0.000 1.119 116 R CA 1.284 57.212 56.100 -0.286 0.000 0.970 116 R CB -0.066 30.117 30.300 -0.195 0.000 0.864 116 R HN 0.115 nan 8.270 nan 0.000 0.440 117 D N 0.714 120.953 120.400 -0.269 0.000 2.117 117 D HA -0.105 4.536 4.640 0.001 0.000 0.198 117 D C 1.832 178.061 176.300 -0.117 0.000 0.982 117 D CA 1.483 55.380 54.000 -0.172 0.000 0.828 117 D CB -0.214 40.479 40.800 -0.179 0.000 0.967 117 D HN 0.233 nan 8.370 nan 0.000 0.464 118 A N 0.400 123.092 122.820 -0.214 0.000 1.898 118 A HA -0.141 4.179 4.320 0.001 0.000 0.216 118 A C 2.355 179.909 177.584 -0.051 0.000 1.181 118 A CA 1.873 53.920 52.037 0.016 0.000 0.620 118 A CB -0.620 18.468 19.000 0.148 0.000 0.819 118 A HN 0.203 nan 8.150 nan 0.000 0.442 119 S N -0.937 114.485 115.700 -0.462 0.000 2.383 119 S HA -0.151 4.320 4.470 0.001 0.000 0.227 119 S C 2.200 176.622 174.600 -0.297 0.000 1.026 119 S CA 1.322 59.037 58.200 -0.808 0.000 0.981 119 S CB -0.358 61.979 63.200 -1.438 0.000 0.818 119 S HN 0.624 nan 8.310 nan 0.000 0.472 120 R N 0.245 120.628 120.500 -0.195 0.000 2.115 120 R HA 0.051 4.391 4.340 0.001 0.000 0.230 120 R C 2.162 178.517 176.300 0.093 0.000 1.111 120 R CA 1.056 57.129 56.100 -0.045 0.000 0.976 120 R CB -0.283 29.979 30.300 -0.063 0.000 0.870 120 R HN 0.414 nan 8.270 nan 0.000 0.445 121 L N 0.465 121.721 121.223 0.056 0.000 2.005 121 L HA -0.178 4.162 4.340 0.001 0.000 0.207 121 L C 2.399 179.310 176.870 0.069 0.000 1.072 121 L CA 0.784 55.661 54.840 0.062 0.000 0.744 121 L CB -0.361 41.747 42.059 0.082 0.000 0.895 121 L HN 0.195 nan 8.230 nan 0.000 0.433 122 I N -0.378 120.264 120.570 0.121 0.000 2.208 122 I HA -0.335 3.835 4.170 0.001 0.000 0.245 122 I C 2.536 178.735 176.117 0.137 0.000 1.097 122 I CA 1.605 63.015 61.300 0.183 0.000 1.363 122 I CB -1.138 37.101 38.000 0.399 0.000 1.051 122 I HN 0.211 nan 8.210 nan 0.000 0.413 123 F N 2.240 122.193 119.950 0.005 0.000 2.043 123 F HA -0.320 4.208 4.527 0.001 0.000 0.297 123 F C 2.691 178.494 175.800 0.004 0.000 1.118 123 F CA 2.101 60.093 58.000 -0.014 0.000 1.202 123 F CB -0.680 38.273 39.000 -0.079 0.000 0.965 123 F HN 0.121 nan 8.300 nan 0.000 0.482 124 Q N -0.139 119.546 119.800 -0.193 0.000 2.152 124 Q HA -0.192 4.149 4.340 0.001 0.000 0.206 124 Q C 2.265 178.117 176.000 -0.248 0.000 0.985 124 Q CA 2.112 57.767 55.803 -0.246 0.000 0.863 124 Q CB -0.480 28.254 28.738 -0.006 0.000 0.904 124 Q HN 0.440 nan 8.270 nan 0.000 0.422 125 V N 0.781 120.596 119.914 -0.165 0.000 2.307 125 V HA -0.244 3.877 4.120 0.001 0.000 0.245 125 V C 2.142 178.131 176.094 -0.175 0.000 1.045 125 V CA 1.501 63.712 62.300 -0.148 0.000 1.024 125 V CB -0.512 31.257 31.823 -0.090 0.000 0.651 125 V HN 0.332 nan 8.190 nan 0.000 0.449 126 L N 0.001 121.128 121.223 -0.159 0.000 2.083 126 L HA -0.203 4.137 4.340 0.001 0.000 0.209 126 L C 2.335 179.070 176.870 -0.225 0.000 1.083 126 L CA 1.998 56.760 54.840 -0.130 0.000 0.752 126 L CB -0.610 41.434 42.059 -0.025 0.000 0.899 126 L HN 0.383 nan 8.230 nan 0.000 0.433 127 D N -0.224 119.935 120.400 -0.401 0.000 2.117 127 D HA -0.183 4.458 4.640 0.001 0.000 0.197 127 D C 2.134 178.260 176.300 -0.290 0.000 0.987 127 D CA 1.328 55.118 54.000 -0.350 0.000 0.829 127 D CB 0.167 40.619 40.800 -0.581 0.000 0.961 127 D HN 0.290 nan 8.370 nan 0.000 0.460 128 A N -0.462 122.068 122.820 -0.484 0.000 1.898 128 A HA -0.027 4.293 4.320 0.001 0.000 0.214 128 A C 2.405 179.762 177.584 -0.379 0.000 1.183 128 A CA 0.994 52.529 52.037 -0.836 0.000 0.622 128 A CB -0.616 18.045 19.000 -0.565 0.000 0.824 128 A HN 0.192 nan 8.150 nan 0.000 0.444 129 V N 0.377 120.138 119.914 -0.255 0.000 2.307 129 V HA -0.246 3.875 4.120 0.001 0.000 0.245 129 V C 2.545 178.411 176.094 -0.380 0.000 1.045 129 V CA 2.340 64.484 62.300 -0.260 0.000 1.024 129 V CB -0.587 31.094 31.823 -0.238 0.000 0.651 129 V HN 0.691 nan 8.190 nan 0.000 0.449 130 K N -0.630 119.632 120.400 -0.229 0.000 2.063 130 K HA -0.274 4.046 4.320 0.001 0.000 0.208 130 K C 2.239 178.817 176.600 -0.037 0.000 1.048 130 K CA 2.127 58.354 56.287 -0.101 0.000 0.928 130 K CB -0.424 32.071 32.500 -0.008 0.000 0.713 130 K HN 0.549 nan 8.250 nan 0.000 0.442 131 Y N 1.465 121.678 120.300 -0.146 0.000 2.151 131 Y HA -0.253 4.297 4.550 0.001 0.000 0.284 131 Y C 1.668 177.529 175.900 -0.065 0.000 1.166 131 Y CA 1.750 59.801 58.100 -0.082 0.000 1.163 131 Y CB -0.198 38.182 38.460 -0.133 0.000 0.974 131 Y HN 0.030 nan 8.280 nan 0.000 0.511 132 L N -0.870 120.304 121.223 -0.081 0.000 2.056 132 L HA -0.243 4.098 4.340 0.001 0.000 0.207 132 L C 2.458 179.336 176.870 0.013 0.000 1.078 132 L CA 1.760 56.560 54.840 -0.065 0.000 0.749 132 L CB -0.810 41.299 42.059 0.084 0.000 0.901 132 L HN 0.365 nan 8.230 nan 0.000 0.433 133 H N -0.536 118.527 119.070 -0.011 0.000 2.353 133 H HA -0.177 4.380 4.556 0.001 0.000 0.300 133 H C 1.804 177.106 175.328 -0.044 0.000 1.090 133 H CA 0.988 57.035 56.048 -0.002 0.000 1.327 133 H CB 0.151 29.928 29.762 0.025 0.000 1.383 133 H HN 0.333 nan 8.280 nan 0.000 0.508 134 D N 0.666 121.092 120.400 0.043 0.000 2.178 134 D HA -0.113 4.527 4.640 0.001 0.000 0.201 134 D C 1.745 177.990 176.300 -0.091 0.000 0.980 134 D CA 0.628 54.609 54.000 -0.031 0.000 0.842 134 D CB -0.138 40.619 40.800 -0.070 0.000 0.948 134 D HN 0.198 nan 8.370 nan 0.000 0.472 135 L N -0.546 120.572 121.223 -0.176 0.000 2.599 135 L HA 0.195 4.535 4.340 0.001 0.000 0.230 135 L C 1.614 178.449 176.870 -0.057 0.000 1.141 135 L CA 0.868 55.599 54.840 -0.182 0.000 0.877 135 L CB -0.195 41.658 42.059 -0.344 0.000 1.009 135 L HN 0.211 nan 8.230 nan 0.000 0.447 136 G N -0.589 108.207 108.800 -0.007 0.000 2.225 136 G HA2 -0.294 3.666 3.960 0.001 0.000 0.254 136 G HA3 -0.294 3.666 3.960 0.001 0.000 0.254 136 G C 0.575 175.515 174.900 0.067 0.000 0.988 136 G CA 0.349 45.465 45.100 0.026 0.000 0.625 136 G HN 0.330 nan 8.290 nan 0.000 0.527 137 I N 1.035 121.666 120.570 0.101 0.000 2.581 137 I HA 0.493 4.664 4.170 0.001 0.000 0.288 137 I C 0.419 176.689 176.117 0.256 0.000 1.047 137 I CA -0.794 60.604 61.300 0.163 0.000 1.374 137 I CB 1.595 39.732 38.000 0.228 0.000 1.423 137 I HN -0.086 nan 8.210 nan 0.000 0.549 138 V N 4.883 124.918 119.914 0.201 0.000 2.540 138 V HA 0.169 4.290 4.120 0.001 0.000 0.302 138 V C 0.756 176.936 176.094 0.144 0.000 1.035 138 V CA -0.560 61.883 62.300 0.240 0.000 0.873 138 V CB 1.525 33.421 31.823 0.122 0.000 0.992 138 V HN 0.729 nan 8.190 nan 0.000 0.428 139 H N 4.441 123.572 119.070 0.102 0.000 2.299 139 H HA -0.056 4.501 4.556 0.001 0.000 0.302 139 H C 2.055 177.318 175.328 -0.108 0.000 1.078 139 H CA 2.472 58.474 56.048 -0.077 0.000 1.323 139 H CB 0.465 30.230 29.762 0.006 0.000 1.381 139 H HN 0.883 nan 8.280 nan 0.000 0.498 140 R N -0.013 120.598 120.500 0.185 0.000 2.902 140 R HA -0.243 4.098 4.340 0.001 0.000 0.237 140 R C 1.043 177.413 176.300 0.118 0.000 0.777 140 R CA 2.133 58.298 56.100 0.108 0.000 1.747 140 R CB -2.597 27.722 30.300 0.032 0.000 1.248 140 R HN 0.510 nan 8.270 nan 0.000 0.577 141 D N -0.104 120.409 120.400 0.188 0.000 2.683 141 D HA 0.520 5.160 4.640 0.001 0.000 0.309 141 D C -0.907 175.419 176.300 0.042 0.000 1.238 141 D CA -0.394 53.677 54.000 0.119 0.000 0.936 141 D CB 0.323 41.165 40.800 0.069 0.000 1.001 141 D HN 0.488 nan 8.370 nan 0.000 0.505 142 L N 3.109 124.244 121.223 -0.147 0.000 2.262 142 L HA 0.469 4.809 4.340 0.001 0.000 0.288 142 L C -0.474 176.185 176.870 -0.352 0.000 1.035 142 L CA -0.059 54.511 54.840 -0.450 0.000 0.820 142 L CB 0.302 42.078 42.059 -0.471 0.000 1.204 142 L HN 0.215 nan 8.230 nan 0.000 0.424 143 K N 3.139 123.282 120.400 -0.429 0.000 2.533 143 K HA 0.597 4.917 4.320 0.001 0.000 0.272 143 K C -2.687 173.590 176.600 -0.538 0.000 0.985 143 K CA -1.802 54.062 56.287 -0.704 0.000 0.876 143 K CB 0.983 32.952 32.500 -0.885 0.000 1.452 143 K HN -0.030 nan 8.250 nan 0.000 0.439 144 P HA -0.249 nan 4.420 nan 0.000 0.219 144 P C 0.474 177.506 177.300 -0.447 0.000 1.144 144 P CA 1.404 64.172 63.100 -0.554 0.000 0.806 144 P CB 0.120 31.434 31.700 -0.644 0.000 0.771 145 E N -0.808 119.224 120.200 -0.279 0.000 2.216 145 E HA -0.087 4.263 4.350 0.001 0.000 0.192 145 E C 1.017 177.557 176.600 -0.100 0.000 0.988 145 E CA 0.902 57.225 56.400 -0.127 0.000 0.834 145 E CB -1.268 28.412 29.700 -0.033 0.000 0.772 145 E HN 0.469 nan 8.360 nan 0.000 0.479 146 N N 0.693 119.306 118.700 -0.146 0.000 2.461 146 N HA 0.082 4.823 4.740 0.001 0.000 0.188 146 N C 0.011 175.462 175.510 -0.099 0.000 1.134 146 N CA 0.085 53.084 53.050 -0.084 0.000 0.878 146 N CB 0.136 38.582 38.487 -0.069 0.000 0.972 146 N HN 0.048 nan 8.380 nan 0.000 0.456 147 L N 1.779 122.893 121.223 -0.182 0.000 2.264 147 L HA 0.451 4.792 4.340 0.001 0.000 0.289 147 L C -0.621 176.104 176.870 -0.241 0.000 1.044 147 L CA -0.416 54.287 54.840 -0.229 0.000 0.807 147 L CB 1.016 42.890 42.059 -0.310 0.000 1.192 147 L HN -0.021 nan 8.230 nan 0.000 0.425 148 L N 2.890 123.970 121.223 -0.238 0.000 2.401 148 L HA 0.459 4.800 4.340 0.001 0.000 0.266 148 L C -0.905 175.794 176.870 -0.286 0.000 0.991 148 L CA -0.878 53.805 54.840 -0.261 0.000 0.818 148 L CB 2.112 44.013 42.059 -0.264 0.000 1.321 148 L HN 0.334 nan 8.230 nan 0.000 0.413 149 Y N 0.832 121.028 120.300 -0.173 0.000 2.425 149 Y HA -0.079 4.471 4.550 0.001 0.000 0.331 149 Y C 0.980 176.837 175.900 -0.071 0.000 1.157 149 Y CA 0.439 58.486 58.100 -0.088 0.000 1.372 149 Y CB 0.425 38.832 38.460 -0.089 0.000 1.253 149 Y HN 0.450 nan 8.280 nan 0.000 0.536 150 Y N 2.213 122.528 120.300 0.024 0.000 2.151 150 Y HA -0.193 4.357 4.550 0.001 0.000 0.284 150 Y C 0.915 176.833 175.900 0.029 0.000 1.166 150 Y CA 1.248 59.352 58.100 0.006 0.000 1.163 150 Y CB 0.036 38.502 38.460 0.011 0.000 0.974 150 Y HN 0.549 nan 8.280 nan 0.000 0.511 151 S N -2.359 113.303 115.700 -0.063 0.000 2.705 151 S HA 0.329 4.800 4.470 0.001 0.000 0.280 151 S C -0.106 174.480 174.600 -0.023 0.000 1.174 151 S CA -0.505 57.610 58.200 -0.142 0.000 0.823 151 S CB 0.764 63.861 63.200 -0.172 0.000 1.162 151 S HN 0.120 nan 8.310 nan 0.000 0.487 152 L N 0.545 121.740 121.223 -0.047 0.000 2.599 152 L HA 0.266 4.606 4.340 0.001 0.000 0.230 152 L C 0.506 177.345 176.870 -0.051 0.000 1.141 152 L CA 0.256 55.062 54.840 -0.057 0.000 0.877 152 L CB -0.713 41.317 42.059 -0.049 0.000 1.009 152 L HN 0.695 nan 8.230 nan 0.000 0.447 153 D N 0.274 120.667 120.400 -0.011 0.000 2.372 153 D HA 0.151 4.791 4.640 0.001 0.000 0.243 153 D C 1.449 177.743 176.300 -0.011 0.000 1.121 153 D CA 0.746 54.748 54.000 0.003 0.000 0.898 153 D CB 1.175 42.001 40.800 0.044 0.000 1.202 153 D HN 0.171 nan 8.370 nan 0.000 0.428 154 E N 2.439 122.627 120.200 -0.019 0.000 2.118 154 E HA -0.208 4.143 4.350 0.001 0.000 0.195 154 E C 1.200 177.811 176.600 0.018 0.000 0.992 154 E CA 1.687 58.074 56.400 -0.023 0.000 0.804 154 E CB -0.440 29.254 29.700 -0.010 0.000 0.741 154 E HN 0.630 nan 8.360 nan 0.000 0.458 155 D N 0.153 120.576 120.400 0.039 0.000 2.336 155 D HA 0.065 4.706 4.640 0.001 0.000 0.229 155 D C 0.546 176.906 176.300 0.101 0.000 1.061 155 D CA 0.368 54.403 54.000 0.059 0.000 0.875 155 D CB -0.034 40.790 40.800 0.040 0.000 0.904 155 D HN 0.316 nan 8.370 nan 0.000 0.525 156 S N 1.246 117.028 115.700 0.137 0.000 2.558 156 S HA -0.025 4.446 4.470 0.001 0.000 0.291 156 S C 0.343 175.097 174.600 0.257 0.000 1.306 156 S CA -0.219 58.118 58.200 0.228 0.000 1.056 156 S CB 0.461 63.830 63.200 0.282 0.000 0.836 156 S HN 0.163 nan 8.310 nan 0.000 0.504 157 K N 3.146 123.658 120.400 0.187 0.000 2.118 157 K HA 0.539 4.860 4.320 0.001 0.000 0.264 157 K C -0.335 176.278 176.600 0.021 0.000 1.000 157 K CA -0.888 55.453 56.287 0.090 0.000 0.929 157 K CB 0.739 33.246 32.500 0.012 0.000 1.021 157 K HN 0.434 nan 8.250 nan 0.000 0.463 158 I N 1.954 122.453 120.570 -0.118 0.000 2.472 158 I HA 0.251 4.421 4.170 0.001 0.000 0.290 158 I C -0.716 175.305 176.117 -0.160 0.000 1.016 158 I CA -0.467 60.650 61.300 -0.305 0.000 1.348 158 I CB 0.862 38.642 38.000 -0.366 0.000 1.417 158 I HN 0.686 nan 8.210 nan 0.000 0.521 159 M N 7.204 126.709 119.600 -0.159 0.000 2.457 159 M HA 0.462 4.943 4.480 0.001 0.000 0.300 159 M C -0.987 175.266 176.300 -0.078 0.000 1.141 159 M CA -0.653 54.599 55.300 -0.080 0.000 0.901 159 M CB 2.150 34.745 32.600 -0.007 0.000 1.687 159 M HN 0.305 nan 8.290 nan 0.000 0.449 160 I N 2.073 122.618 120.570 -0.041 0.000 2.322 160 I HA 0.087 4.257 4.170 0.001 0.000 0.292 160 I C 1.078 177.242 176.117 0.079 0.000 1.060 160 I CA -0.017 61.297 61.300 0.024 0.000 1.309 160 I CB 1.175 39.222 38.000 0.077 0.000 1.415 160 I HN 0.889 nan 8.210 nan 0.000 0.492 161 S N 4.449 120.203 115.700 0.091 0.000 2.321 161 S HA -0.046 4.424 4.470 0.001 0.000 0.188 161 S C 0.512 175.211 174.600 0.165 0.000 1.080 161 S CA 0.045 58.309 58.200 0.108 0.000 1.198 161 S CB -0.290 62.967 63.200 0.095 0.000 0.926 161 S HN 0.610 nan 8.310 nan 0.000 0.426 162 D N 0.805 121.289 120.400 0.140 0.000 2.506 162 D HA 0.500 5.140 4.640 0.001 0.000 0.234 162 D C -0.773 175.654 176.300 0.211 0.000 1.143 162 D CA 0.868 54.940 54.000 0.119 0.000 0.871 162 D CB 0.038 40.855 40.800 0.027 0.000 1.190 162 D HN 0.305 nan 8.370 nan 0.000 0.459 183 G N -0.930 107.807 108.800 -0.105 0.000 2.501 183 G HA2 -0.219 3.741 3.960 0.001 0.000 0.220 183 G HA3 -0.219 3.741 3.960 0.001 0.000 0.220 183 G C 0.880 175.936 174.900 0.260 0.000 1.114 183 G CA 1.136 46.309 45.100 0.121 0.000 0.757 183 G HN 0.336 nan 8.290 nan 0.000 0.559 184 Y N 0.151 120.602 120.300 0.252 0.000 2.200 184 Y HA 0.069 4.620 4.550 0.001 0.000 0.290 184 Y C 1.907 177.988 175.900 0.302 0.000 1.137 184 Y CA -0.401 57.846 58.100 0.245 0.000 1.163 184 Y CB -0.931 37.612 38.460 0.138 0.000 0.988 184 Y HN 0.027 nan 8.280 nan 0.000 0.518 185 V N 1.721 121.814 119.914 0.298 0.000 2.521 185 V HA 0.461 4.582 4.120 0.001 0.000 0.286 185 V C 0.449 176.504 176.094 -0.065 0.000 1.034 185 V CA -1.181 61.196 62.300 0.127 0.000 1.045 185 V CB -0.113 31.734 31.823 0.040 0.000 0.974 185 V HN 0.308 nan 8.190 nan 0.000 0.480 186 A N 7.971 130.708 122.820 -0.138 0.000 2.565 186 A HA 0.264 4.584 4.320 0.001 0.000 0.237 186 A C -1.171 176.079 177.584 -0.556 0.000 1.053 186 A CA -0.117 51.611 52.037 -0.515 0.000 0.755 186 A CB -0.427 18.438 19.000 -0.224 0.000 0.980 186 A HN 0.858 nan 8.150 nan 0.000 0.506 187 P HA -0.250 nan 4.420 nan 0.000 0.214 187 P C 1.478 178.569 177.300 -0.348 0.000 1.163 187 P CA 1.793 64.529 63.100 -0.607 0.000 0.889 187 P CB 0.047 31.311 31.700 -0.727 0.000 0.790 188 E N -0.191 119.834 120.200 -0.290 0.000 2.209 188 E HA -0.126 4.225 4.350 0.001 0.000 0.196 188 E C 1.870 178.386 176.600 -0.139 0.000 0.993 188 E CA 1.309 57.605 56.400 -0.173 0.000 0.819 188 E CB -1.461 28.164 29.700 -0.126 0.000 0.745 188 E HN 0.111 nan 8.360 nan 0.000 0.477 189 V N 1.961 121.782 119.914 -0.155 0.000 2.244 189 V HA -0.230 3.890 4.120 0.001 0.000 0.244 189 V C 2.763 178.798 176.094 -0.099 0.000 1.042 189 V CA 1.568 63.806 62.300 -0.105 0.000 1.006 189 V CB -0.607 31.161 31.823 -0.092 0.000 0.641 189 V HN 0.171 nan 8.190 nan 0.000 0.446 190 L N 0.522 121.661 121.223 -0.139 0.000 2.013 190 L HA -0.200 4.140 4.340 0.001 0.000 0.212 190 L C 2.469 179.292 176.870 -0.079 0.000 1.073 190 L CA 1.799 56.573 54.840 -0.111 0.000 0.753 190 L CB -0.835 41.117 42.059 -0.178 0.000 0.890 190 L HN 0.385 nan 8.230 nan 0.000 0.432 191 A N -0.371 122.385 122.820 -0.106 0.000 2.277 191 A HA 0.007 4.328 4.320 0.001 0.000 0.208 191 A C 1.501 179.051 177.584 -0.058 0.000 1.202 191 A CA 1.153 53.142 52.037 -0.080 0.000 0.762 191 A CB -1.059 17.881 19.000 -0.099 0.000 0.770 191 A HN 0.635 nan 8.150 nan 0.000 0.487 192 Q N -0.957 118.813 119.800 -0.052 0.000 2.457 192 Q HA -0.257 4.084 4.340 0.001 0.000 0.283 192 Q C -0.025 175.952 176.000 -0.038 0.000 1.234 192 Q CA 2.109 57.890 55.803 -0.037 0.000 0.877 192 Q CB -2.741 25.982 28.738 -0.025 0.000 1.250 192 Q HN 0.866 nan 8.270 nan 0.000 0.481 193 K N 0.857 121.228 120.400 -0.049 0.000 2.123 193 K HA 0.635 4.956 4.320 0.001 0.000 0.248 193 K C -2.205 174.371 176.600 -0.039 0.000 0.969 193 K CA -1.695 54.566 56.287 -0.044 0.000 0.882 193 K CB 1.527 33.995 32.500 -0.053 0.000 1.080 193 K HN 0.362 nan 8.250 nan 0.000 0.441 194 P HA -0.076 nan 4.420 nan 0.000 0.261 194 P C -0.375 176.907 177.300 -0.029 0.000 1.203 194 P CA 0.482 63.567 63.100 -0.026 0.000 0.767 194 P CB -0.447 31.241 31.700 -0.020 0.000 0.785 195 Y N 1.195 121.478 120.300 -0.028 0.000 2.335 195 Y HA 0.370 4.921 4.550 0.001 0.000 0.348 195 Y C 1.173 177.060 175.900 -0.022 0.000 1.280 195 Y CA -0.136 57.948 58.100 -0.027 0.000 1.504 195 Y CB 0.074 38.523 38.460 -0.020 0.000 1.366 195 Y HN 0.678 nan 8.280 nan 0.000 0.621 196 S N -0.866 114.822 115.700 -0.021 0.000 2.794 196 S HA 0.380 4.850 4.470 0.001 0.000 0.299 196 S C 0.985 175.557 174.600 -0.047 0.000 1.179 196 S CA -0.064 58.117 58.200 -0.032 0.000 0.838 196 S CB 1.368 64.553 63.200 -0.025 0.000 1.206 196 S HN 0.981 nan 8.310 nan 0.000 0.523 197 K N 0.570 120.898 120.400 -0.121 0.000 2.365 197 K HA 0.163 4.484 4.320 0.001 0.000 0.199 197 K C 1.515 178.025 176.600 -0.149 0.000 1.045 197 K CA 1.208 57.330 56.287 -0.276 0.000 0.962 197 K CB -0.443 31.662 32.500 -0.659 0.000 0.759 197 K HN 0.457 nan 8.250 nan 0.000 0.469 198 A N 1.791 124.587 122.820 -0.040 0.000 2.216 198 A HA -0.044 4.277 4.320 0.001 0.000 0.214 198 A C 2.158 179.820 177.584 0.130 0.000 1.160 198 A CA 1.026 53.105 52.037 0.070 0.000 0.725 198 A CB -0.536 18.504 19.000 0.067 0.000 0.784 198 A HN 0.268 nan 8.150 nan 0.000 0.472 199 V N 0.194 120.170 119.914 0.103 0.000 2.358 199 V HA -0.220 3.900 4.120 0.001 0.000 0.246 199 V C 1.845 178.065 176.094 0.210 0.000 1.047 199 V CA 2.780 65.156 62.300 0.126 0.000 1.035 199 V CB -0.592 31.276 31.823 0.075 0.000 0.658 199 V HN 0.559 nan 8.190 nan 0.000 0.452 200 D N -0.117 120.416 120.400 0.223 0.000 2.149 200 D HA -0.171 4.469 4.640 0.001 0.000 0.198 200 D C 2.195 178.617 176.300 0.204 0.000 0.990 200 D CA 1.914 56.048 54.000 0.223 0.000 0.839 200 D CB -0.564 40.422 40.800 0.310 0.000 0.948 200 D HN 0.605 nan 8.370 nan 0.000 0.460 201 C N 0.717 120.163 119.300 0.244 0.000 2.435 201 C HA -0.088 4.373 4.460 0.001 0.000 0.279 201 C C 2.446 177.547 174.990 0.184 0.000 1.321 201 C CA -0.401 58.742 59.018 0.208 0.000 1.752 201 C CB -1.057 26.826 27.740 0.239 0.000 1.959 201 C HN 0.515 nan 8.230 nan 0.000 0.500 202 W N 2.100 123.436 121.300 0.061 0.000 2.378 202 W HA -0.137 4.524 4.660 0.001 0.000 0.313 202 W C 2.193 178.736 176.519 0.039 0.000 1.197 202 W CA 1.752 59.120 57.345 0.039 0.000 1.304 202 W CB -0.888 28.600 29.460 0.046 0.000 1.148 202 W HN 0.295 nan 8.180 nan 0.000 0.494 203 S N 1.747 117.620 115.700 0.289 0.000 2.380 203 S HA -0.273 4.197 4.470 0.001 0.000 0.229 203 S C 1.810 176.409 174.600 -0.001 0.000 1.043 203 S CA 2.215 60.518 58.200 0.171 0.000 1.038 203 S CB -0.765 62.529 63.200 0.156 0.000 0.872 203 S HN 0.329 nan 8.310 nan 0.000 0.456 204 I N 1.340 121.903 120.570 -0.011 0.000 2.286 204 I HA -0.128 4.043 4.170 0.001 0.000 0.248 204 I C 2.653 178.711 176.117 -0.097 0.000 1.115 204 I CA 1.080 62.360 61.300 -0.033 0.000 1.392 204 I CB -0.770 37.237 38.000 0.012 0.000 1.065 204 I HN 0.381 nan 8.210 nan 0.000 0.418 205 G N 0.433 109.104 108.800 -0.215 0.000 2.402 205 G HA2 -0.159 3.802 3.960 0.001 0.000 0.216 205 G HA3 -0.159 3.802 3.960 0.001 0.000 0.216 205 G C 1.708 176.413 174.900 -0.326 0.000 1.162 205 G CA 0.708 45.597 45.100 -0.352 0.000 0.777 205 G HN 0.212 nan 8.290 nan 0.000 0.539 206 V N 1.320 120.997 119.914 -0.395 0.000 2.233 206 V HA -0.220 3.900 4.120 0.001 0.000 0.247 206 V C 2.792 178.893 176.094 0.012 0.000 1.050 206 V CA 1.844 63.978 62.300 -0.276 0.000 1.010 206 V CB -0.522 31.218 31.823 -0.138 0.000 0.637 206 V HN 0.394 nan 8.190 nan 0.000 0.444 207 I N 0.347 120.953 120.570 0.060 0.000 2.118 207 I HA -0.341 3.829 4.170 0.001 0.000 0.241 207 I C 2.692 178.884 176.117 0.126 0.000 1.070 207 I CA 1.791 63.147 61.300 0.095 0.000 1.327 207 I CB -0.671 37.325 38.000 -0.007 0.000 1.034 207 I HN 0.333 nan 8.210 nan 0.000 0.405 208 A N -0.014 122.869 122.820 0.104 0.000 1.917 208 A HA -0.318 4.002 4.320 0.001 0.000 0.219 208 A C 2.281 179.965 177.584 0.167 0.000 1.182 208 A CA 1.974 54.116 52.037 0.176 0.000 0.633 208 A CB -1.184 17.902 19.000 0.145 0.000 0.819 208 A HN 0.551 nan 8.150 nan 0.000 0.448 209 Y N 0.523 120.834 120.300 0.018 0.000 2.097 209 Y HA -0.236 4.314 4.550 0.001 0.000 0.282 209 Y C 2.100 178.041 175.900 0.068 0.000 1.152 209 Y CA 2.049 60.212 58.100 0.106 0.000 1.136 209 Y CB -0.309 38.102 38.460 -0.082 0.000 0.975 209 Y HN 0.288 nan 8.280 nan 0.000 0.498 210 I N -0.101 120.644 120.570 0.292 0.000 2.208 210 I HA -0.347 3.823 4.170 0.001 0.000 0.245 210 I C 2.172 178.369 176.117 0.134 0.000 1.097 210 I CA 1.400 62.840 61.300 0.233 0.000 1.363 210 I CB -0.525 37.700 38.000 0.375 0.000 1.051 210 I HN 0.266 nan 8.210 nan 0.000 0.413 211 L N 0.126 121.456 121.223 0.177 0.000 2.362 211 L HA -0.143 4.198 4.340 0.001 0.000 0.219 211 L C 2.007 178.995 176.870 0.196 0.000 1.134 211 L CA 0.898 55.885 54.840 0.247 0.000 0.807 211 L CB -0.299 41.944 42.059 0.307 0.000 0.927 211 L HN 0.326 nan 8.230 nan 0.000 0.447 212 L N -1.223 119.960 121.223 -0.067 0.000 2.640 212 L HA 0.038 4.378 4.340 0.001 0.000 0.230 212 L C 1.610 178.065 176.870 -0.692 0.000 1.123 212 L CA -0.056 54.589 54.840 -0.326 0.000 0.900 212 L CB 0.334 42.123 42.059 -0.449 0.000 1.146 212 L HN 0.522 nan 8.230 nan 0.000 0.484 213 C N -4.894 114.054 119.300 -0.587 0.000 4.498 213 C HA 0.546 5.007 4.460 0.001 0.000 0.505 213 C C 1.602 176.409 174.990 -0.305 0.000 1.553 213 C CA 0.249 58.882 59.018 -0.641 0.000 2.306 213 C CB 0.648 27.721 27.740 -1.111 0.000 3.422 213 C HN 0.525 nan 8.230 nan 0.000 0.612 214 G N 0.995 109.697 108.800 -0.164 0.000 2.195 214 G HA2 -0.167 3.793 3.960 0.001 0.000 0.246 214 G HA3 -0.167 3.793 3.960 0.001 0.000 0.246 214 G C -0.234 174.731 174.900 0.108 0.000 0.984 214 G CA 0.967 46.063 45.100 -0.005 0.000 0.633 214 G HN 1.737 nan 8.290 nan 0.000 0.525 215 Y N -0.887 119.411 120.300 -0.003 0.000 2.485 215 Y HA 0.816 5.366 4.550 0.001 0.000 0.345 215 Y C -2.795 173.249 175.900 0.241 0.000 0.998 215 Y CA -3.510 54.549 58.100 -0.068 0.000 1.059 215 Y CB 0.882 39.175 38.460 -0.277 0.000 1.234 215 Y HN 0.035 nan 8.280 nan 0.000 0.461 216 P HA 0.085 nan 4.420 nan 0.000 0.269 216 P C -2.107 175.354 177.300 0.268 0.000 1.215 216 P CA -1.231 62.031 63.100 0.269 0.000 0.780 216 P CB 0.627 32.464 31.700 0.228 0.000 0.898 217 P HA 0.044 nan 4.420 nan 0.000 0.231 217 P C -0.461 176.337 177.300 -0.836 0.000 1.168 217 P CA 1.067 63.525 63.100 -1.069 0.000 0.779 217 P CB 0.295 30.724 31.700 -2.119 0.000 0.844 218 F N 1.212 121.068 119.950 -0.156 0.000 2.507 218 F HA 0.440 4.967 4.527 0.001 0.000 0.328 218 F C -0.147 175.588 175.800 -0.107 0.000 1.136 218 F CA -1.319 56.532 58.000 -0.249 0.000 0.930 218 F CB 1.233 40.154 39.000 -0.132 0.000 1.166 218 F HN -0.131 nan 8.300 nan 0.000 0.436 219 Y N -0.091 120.333 120.300 0.207 0.000 2.604 219 Y HA 0.734 5.285 4.550 0.001 0.000 0.331 219 Y C -1.555 174.412 175.900 0.111 0.000 1.158 219 Y CA -1.427 56.750 58.100 0.128 0.000 1.056 219 Y CB 1.900 40.410 38.460 0.082 0.000 1.330 219 Y HN 0.578 nan 8.280 nan 0.000 0.457 220 D N 0.453 120.996 120.400 0.238 0.000 2.720 220 D HA 0.283 4.923 4.640 0.001 0.000 0.239 220 D C 0.576 176.956 176.300 0.133 0.000 1.218 220 D CA 0.450 54.547 54.000 0.160 0.000 0.748 220 D CB 2.083 42.943 40.800 0.100 0.000 1.387 220 D HN 0.906 nan 8.370 nan 0.000 0.438 221 E N 1.389 121.646 120.200 0.095 0.000 2.026 221 E HA -0.154 4.196 4.350 0.001 0.000 0.206 221 E C 0.903 177.536 176.600 0.055 0.000 1.028 221 E CA 2.231 58.670 56.400 0.065 0.000 0.845 221 E CB -1.349 28.377 29.700 0.043 0.000 0.772 221 E HN 0.723 nan 8.360 nan 0.000 0.462 222 N N 0.907 119.629 118.700 0.038 0.000 2.421 222 N HA 0.392 5.132 4.740 0.001 0.000 0.285 222 N C 0.548 176.062 175.510 0.007 0.000 1.027 222 N CA 0.263 53.319 53.050 0.010 0.000 0.918 222 N CB 0.760 39.238 38.487 -0.015 0.000 1.152 222 N HN 0.345 nan 8.380 nan 0.000 0.485 223 D N 0.944 121.325 120.400 -0.032 0.000 2.268 223 D HA -0.293 4.347 4.640 0.001 0.000 0.189 223 D C 2.390 178.574 176.300 -0.192 0.000 1.010 223 D CA 2.731 56.660 54.000 -0.118 0.000 0.862 223 D CB -0.111 40.431 40.800 -0.431 0.000 0.943 223 D HN 0.849 nan 8.370 nan 0.000 0.451 224 A N 0.377 123.043 122.820 -0.257 0.000 1.927 224 A HA -0.259 4.061 4.320 0.001 0.000 0.220 224 A C 2.271 179.849 177.584 -0.011 0.000 1.185 224 A CA 3.433 55.369 52.037 -0.169 0.000 0.639 224 A CB -1.234 17.689 19.000 -0.129 0.000 0.820 224 A HN 0.365 nan 8.150 nan 0.000 0.451 225 K N -0.839 119.569 120.400 0.012 0.000 2.155 225 K HA 0.189 4.509 4.320 0.001 0.000 0.203 225 K C 1.964 178.607 176.600 0.073 0.000 1.052 225 K CA 1.492 57.800 56.287 0.034 0.000 0.948 225 K CB -0.971 31.544 32.500 0.024 0.000 0.728 225 K HN 0.542 nan 8.250 nan 0.000 0.448 226 L N -0.435 120.879 121.223 0.151 0.000 2.023 226 L HA 0.147 4.488 4.340 0.001 0.000 0.205 226 L C 2.159 179.119 176.870 0.149 0.000 1.073 226 L CA 1.734 56.679 54.840 0.174 0.000 0.745 226 L CB -0.633 41.595 42.059 0.282 0.000 0.900 226 L HN 0.298 nan 8.230 nan 0.000 0.435 227 F N 1.078 120.972 119.950 -0.093 0.000 2.307 227 F HA -0.127 4.400 4.527 0.001 0.000 0.301 227 F C 2.721 178.424 175.800 -0.161 0.000 1.076 227 F CA 1.372 59.294 58.000 -0.130 0.000 1.383 227 F CB -1.538 37.408 39.000 -0.091 0.000 1.055 227 F HN 0.395 nan 8.300 nan 0.000 0.526 228 E N 0.003 120.227 120.200 0.041 0.000 2.122 228 E HA -0.166 4.184 4.350 0.001 0.000 0.190 228 E C 2.038 178.570 176.600 -0.113 0.000 0.977 228 E CA 0.873 57.250 56.400 -0.039 0.000 0.820 228 E CB -0.878 28.810 29.700 -0.020 0.000 0.770 228 E HN 0.549 nan 8.360 nan 0.000 0.462 229 Q N -0.308 119.422 119.800 -0.116 0.000 2.061 229 Q HA -0.141 4.199 4.340 0.001 0.000 0.204 229 Q C 2.360 178.114 176.000 -0.410 0.000 0.984 229 Q CA 1.910 57.624 55.803 -0.148 0.000 0.846 229 Q CB -0.302 28.397 28.738 -0.065 0.000 0.902 229 Q HN 0.640 nan 8.270 nan 0.000 0.421 230 I N 0.539 120.703 120.570 -0.676 0.000 2.090 230 I HA -0.323 3.847 4.170 0.001 0.000 0.236 230 I C 2.230 177.965 176.117 -0.636 0.000 1.064 230 I CA 1.144 61.780 61.300 -1.106 0.000 1.324 230 I CB -0.315 37.178 38.000 -0.846 0.000 1.044 230 I HN 0.279 nan 8.210 nan 0.000 0.399 231 L N 0.903 121.877 121.223 -0.414 0.000 2.551 231 L HA -0.204 4.136 4.340 0.001 0.000 0.230 231 L C 2.360 179.096 176.870 -0.224 0.000 1.163 231 L CA 1.292 55.952 54.840 -0.300 0.000 0.826 231 L CB -0.736 41.209 42.059 -0.191 0.000 0.943 231 L HN 0.308 nan 8.230 nan 0.000 0.452 232 K N -0.801 119.479 120.400 -0.200 0.000 2.402 232 K HA 0.609 4.929 4.320 0.001 0.000 0.204 232 K C 0.993 177.562 176.600 -0.053 0.000 1.056 232 K CA 0.415 56.633 56.287 -0.115 0.000 1.069 232 K CB 0.212 32.656 32.500 -0.093 0.000 0.888 232 K HN 0.209 nan 8.250 nan 0.000 0.546 233 A N 1.716 124.526 122.820 -0.017 0.000 2.667 233 A HA -0.158 4.163 4.320 0.001 0.000 0.298 233 A C -0.310 177.432 177.584 0.263 0.000 1.483 233 A CA 0.993 53.233 52.037 0.338 0.000 0.738 233 A CB -2.307 16.941 19.000 0.412 0.000 1.067 233 A HN 0.691 nan 8.150 nan 0.000 0.451 234 E N -0.212 120.139 120.200 0.252 0.000 2.081 234 E HA 0.580 4.930 4.350 0.001 0.000 0.281 234 E C -0.339 176.405 176.600 0.240 0.000 0.986 234 E CA -0.194 56.254 56.400 0.081 0.000 0.796 234 E CB 0.542 30.250 29.700 0.012 0.000 1.085 234 E HN 0.940 nan 8.360 nan 0.000 0.398 235 Y N -0.225 120.026 120.300 -0.083 0.000 2.656 235 Y HA 0.671 5.222 4.550 0.001 0.000 0.334 235 Y C -1.080 174.576 175.900 -0.406 0.000 1.179 235 Y CA -1.359 56.544 58.100 -0.328 0.000 1.050 235 Y CB 1.474 39.520 38.460 -0.690 0.000 1.308 235 Y HN 0.281 nan 8.280 nan 0.000 0.456 236 E N 0.518 120.620 120.200 -0.163 0.000 2.392 236 E HA 0.463 4.813 4.350 0.001 0.000 0.279 236 E C -1.958 174.421 176.600 -0.367 0.000 0.964 236 E CA -0.844 55.347 56.400 -0.348 0.000 0.777 236 E CB 1.743 31.344 29.700 -0.165 0.000 1.249 236 E HN 0.508 nan 8.360 nan 0.000 0.449 237 F N 2.190 121.921 119.950 -0.364 0.000 2.640 237 F HA 0.145 4.673 4.527 0.001 0.000 0.354 237 F C 0.038 175.638 175.800 -0.334 0.000 1.213 237 F CA -0.740 56.608 58.000 -1.087 0.000 1.314 237 F CB -0.478 37.946 39.000 -0.960 0.000 1.679 237 F HN 0.160 nan 8.300 nan 0.000 0.622 238 D N 0.679 121.217 120.400 0.230 0.000 2.772 238 D HA -0.165 4.475 4.640 0.001 0.000 0.227 238 D C 1.552 178.084 176.300 0.386 0.000 1.114 238 D CA 0.544 54.800 54.000 0.427 0.000 0.832 238 D CB 0.871 42.049 40.800 0.630 0.000 1.154 238 D HN 0.459 nan 8.370 nan 0.000 0.514 239 S N 4.898 120.700 115.700 0.171 0.000 2.433 239 S HA -0.225 4.245 4.470 0.001 0.000 0.276 239 S C -0.421 174.203 174.600 0.040 0.000 1.122 239 S CA 2.160 60.413 58.200 0.088 0.000 1.277 239 S CB -0.740 62.471 63.200 0.017 0.000 1.198 239 S HN 0.485 nan 8.310 nan 0.000 0.440 240 P HA -0.077 nan 4.420 nan 0.000 0.214 240 P C 1.035 178.290 177.300 -0.075 0.000 1.162 240 P CA 1.578 64.550 63.100 -0.212 0.000 0.874 240 P CB -0.432 30.976 31.700 -0.486 0.000 0.784 241 Y N -1.349 119.064 120.300 0.188 0.000 2.181 241 Y HA -0.098 4.453 4.550 0.001 0.000 0.288 241 Y C 1.964 177.872 175.900 0.013 0.000 1.146 241 Y CA 0.507 58.676 58.100 0.115 0.000 1.164 241 Y CB -1.853 36.765 38.460 0.262 0.000 0.982 241 Y HN 0.010 nan 8.280 nan 0.000 0.515 242 W N 0.448 121.886 121.300 0.231 0.000 3.269 242 W HA 0.205 4.866 4.660 0.001 0.000 0.413 242 W C 0.928 177.486 176.519 0.065 0.000 1.057 242 W CA -0.486 56.935 57.345 0.127 0.000 1.953 242 W CB -0.150 29.413 29.460 0.171 0.000 1.053 242 W HN -0.035 nan 8.180 nan 0.000 0.753 243 D N 0.197 120.723 120.400 0.209 0.000 2.224 243 D HA -0.116 4.524 4.640 0.001 0.000 0.205 243 D C 0.830 177.186 176.300 0.094 0.000 0.965 243 D CA 1.429 55.507 54.000 0.130 0.000 0.852 243 D CB 0.089 40.938 40.800 0.082 0.000 0.947 243 D HN 0.140 nan 8.370 nan 0.000 0.494 244 D N -0.544 119.900 120.400 0.072 0.000 2.440 244 D HA 0.096 4.737 4.640 0.001 0.000 0.216 244 D C 0.302 176.622 176.300 0.033 0.000 1.150 244 D CA -0.311 53.716 54.000 0.045 0.000 0.832 244 D CB 0.975 41.792 40.800 0.028 0.000 0.992 244 D HN 0.081 nan 8.370 nan 0.000 0.502 245 I N 1.556 122.157 120.570 0.053 0.000 2.532 245 I HA 0.110 4.280 4.170 0.001 0.000 0.292 245 I C 1.102 177.240 176.117 0.035 0.000 1.014 245 I CA -0.739 60.582 61.300 0.034 0.000 1.340 245 I CB 0.939 38.989 38.000 0.084 0.000 1.422 245 I HN -0.103 nan 8.210 nan 0.000 0.528 246 S N 3.727 119.434 115.700 0.013 0.000 2.564 246 S HA 0.129 4.599 4.470 0.001 0.000 0.278 246 S C 0.743 175.307 174.600 -0.060 0.000 1.333 246 S CA -0.656 57.551 58.200 0.011 0.000 1.048 246 S CB 1.073 64.319 63.200 0.075 0.000 0.900 246 S HN 0.524 nan 8.310 nan 0.000 0.505 247 D N 2.172 122.555 120.400 -0.029 0.000 2.182 247 D HA -0.125 4.515 4.640 0.001 0.000 0.201 247 D C 1.907 178.171 176.300 -0.060 0.000 0.986 247 D CA 1.456 55.423 54.000 -0.054 0.000 0.847 247 D CB -0.424 40.379 40.800 0.004 0.000 0.942 247 D HN 0.614 nan 8.370 nan 0.000 0.467 248 S N 0.216 115.918 115.700 0.004 0.000 2.359 248 S HA -0.179 4.291 4.470 0.001 0.000 0.224 248 S C 2.071 176.604 174.600 -0.113 0.000 1.035 248 S CA 1.541 59.797 58.200 0.094 0.000 1.018 248 S CB -0.121 63.211 63.200 0.219 0.000 0.876 248 S HN 0.303 nan 8.310 nan 0.000 0.448 249 A N 1.050 123.591 122.820 -0.465 0.000 1.883 249 A HA -0.135 4.185 4.320 0.001 0.000 0.217 249 A C 2.064 179.301 177.584 -0.579 0.000 1.186 249 A CA 1.982 53.432 52.037 -0.979 0.000 0.624 249 A CB -0.660 17.727 19.000 -1.022 0.000 0.822 249 A HN 0.581 nan 8.150 nan 0.000 0.444 250 K N -0.288 119.769 120.400 -0.573 0.000 2.032 250 K HA -0.197 4.124 4.320 0.001 0.000 0.209 250 K C 1.862 178.280 176.600 -0.302 0.000 1.048 250 K CA 1.765 57.505 56.287 -0.912 0.000 0.927 250 K CB -0.305 31.551 32.500 -1.074 0.000 0.712 250 K HN 0.627 nan 8.250 nan 0.000 0.441 251 D N -0.225 120.118 120.400 -0.095 0.000 2.097 251 D HA -0.197 4.443 4.640 0.001 0.000 0.195 251 D C 1.698 178.118 176.300 0.200 0.000 0.989 251 D CA 0.877 54.962 54.000 0.141 0.000 0.827 251 D CB -0.084 40.881 40.800 0.276 0.000 0.966 251 D HN 0.117 nan 8.370 nan 0.000 0.456 252 F N 1.141 120.964 119.950 -0.211 0.000 2.065 252 F HA -0.152 4.375 4.527 0.001 0.000 0.298 252 F C 2.014 177.744 175.800 -0.117 0.000 1.112 252 F CA 1.402 59.179 58.000 -0.372 0.000 1.212 252 F CB -0.813 37.862 39.000 -0.542 0.000 0.975 252 F HN 0.047 nan 8.300 nan 0.000 0.476 253 I N 0.375 120.766 120.570 -0.299 0.000 2.118 253 I HA -0.384 3.786 4.170 0.001 0.000 0.241 253 I C 2.672 178.678 176.117 -0.185 0.000 1.070 253 I CA 1.777 62.894 61.300 -0.306 0.000 1.327 253 I CB -0.534 37.428 38.000 -0.063 0.000 1.034 253 I HN 0.113 nan 8.210 nan 0.000 0.405 254 R N -0.185 120.320 120.500 0.009 0.000 2.113 254 R HA -0.220 4.120 4.340 0.001 0.000 0.244 254 R C 2.264 178.444 176.300 -0.199 0.000 1.142 254 R CA 1.621 57.724 56.100 0.006 0.000 0.953 254 R CB -0.834 29.439 30.300 -0.044 0.000 0.860 254 R HN 0.549 nan 8.270 nan 0.000 0.438 255 H N -0.348 118.510 119.070 -0.354 0.000 2.491 255 H HA -0.055 4.501 4.556 0.001 0.000 0.290 255 H C 1.726 176.785 175.328 -0.449 0.000 1.050 255 H CA 0.968 56.611 56.048 -0.675 0.000 1.309 255 H CB 0.302 28.946 29.762 -1.863 0.000 1.392 255 H HN 0.091 nan 8.280 nan 0.000 0.554 256 L N -0.361 120.731 121.223 -0.218 0.000 2.286 256 L HA 0.088 4.428 4.340 0.001 0.000 0.203 256 L C 1.433 178.252 176.870 -0.085 0.000 1.068 256 L CA 0.823 55.601 54.840 -0.104 0.000 0.811 256 L CB 0.033 41.944 42.059 -0.245 0.000 0.989 256 L HN 0.068 nan 8.230 nan 0.000 0.467 257 M N 0.771 120.217 119.600 -0.255 0.000 3.690 257 M HA 0.118 4.598 4.480 0.001 0.000 0.209 257 M C -0.355 176.063 176.300 0.197 0.000 1.403 257 M CA -0.017 55.037 55.300 -0.409 0.000 1.621 257 M CB -0.268 31.835 32.600 -0.828 0.000 1.056 257 M HN -0.055 nan 8.290 nan 0.000 0.593 258 E N 1.242 121.658 120.200 0.360 0.000 2.145 258 E HA 0.180 4.531 4.350 0.001 0.000 0.270 258 E C 0.464 177.273 176.600 0.347 0.000 0.906 258 E CA -0.247 56.320 56.400 0.277 0.000 0.761 258 E CB 1.170 30.939 29.700 0.115 0.000 1.116 258 E HN 0.243 nan 8.360 nan 0.000 0.408 259 K N 3.077 123.619 120.400 0.237 0.000 2.147 259 K HA -0.110 4.210 4.320 0.001 0.000 0.205 259 K C 0.004 176.601 176.600 -0.004 0.000 1.049 259 K CA 0.887 57.202 56.287 0.047 0.000 0.936 259 K CB 0.160 32.663 32.500 0.005 0.000 0.722 259 K HN 0.565 nan 8.250 nan 0.000 0.446 260 D N 1.075 121.494 120.400 0.033 0.000 2.352 260 D HA 0.027 4.667 4.640 0.001 0.000 0.245 260 D C -1.623 174.706 176.300 0.047 0.000 1.224 260 D CA -2.139 51.873 54.000 0.021 0.000 0.879 260 D CB 1.494 42.308 40.800 0.024 0.000 1.057 260 D HN 0.060 nan 8.370 nan 0.000 0.491 261 P HA -0.170 nan 4.420 nan 0.000 0.216 261 P C 0.700 178.042 177.300 0.070 0.000 1.150 261 P CA 1.088 64.218 63.100 0.049 0.000 0.837 261 P CB 0.523 32.230 31.700 0.013 0.000 0.786 262 E N 0.432 120.665 120.200 0.055 0.000 2.274 262 E HA -0.073 4.278 4.350 0.001 0.000 0.194 262 E C 1.704 178.360 176.600 0.094 0.000 0.996 262 E CA 0.821 57.261 56.400 0.067 0.000 0.840 262 E CB -0.431 29.298 29.700 0.047 0.000 0.772 262 E HN 0.451 nan 8.360 nan 0.000 0.491 263 K N 0.625 121.081 120.400 0.093 0.000 2.444 263 K HA 0.081 4.402 4.320 0.001 0.000 0.193 263 K C 1.002 177.692 176.600 0.150 0.000 1.024 263 K CA -0.176 56.178 56.287 0.112 0.000 1.077 263 K CB 0.431 32.975 32.500 0.073 0.000 0.833 263 K HN -0.112 nan 8.250 nan 0.000 0.517 264 R N 1.306 121.901 120.500 0.158 0.000 2.340 264 R HA 0.058 4.399 4.340 0.001 0.000 0.300 264 R C -0.563 175.928 176.300 0.318 0.000 1.069 264 R CA -0.497 55.719 56.100 0.195 0.000 0.984 264 R CB 0.328 30.743 30.300 0.191 0.000 1.003 264 R HN -0.185 nan 8.270 nan 0.000 0.459 265 F N 2.679 122.739 119.950 0.183 0.000 2.629 265 F HA -0.072 4.455 4.527 0.001 0.000 0.377 265 F C 1.185 177.076 175.800 0.152 0.000 1.101 265 F CA 0.231 58.332 58.000 0.169 0.000 1.301 265 F CB 0.193 39.303 39.000 0.184 0.000 1.062 265 F HN 0.534 nan 8.300 nan 0.000 0.583 266 T N 0.018 114.740 114.554 0.279 0.000 2.816 266 T HA 0.124 4.474 4.350 0.001 0.000 0.282 266 T C 1.395 176.216 174.700 0.201 0.000 0.993 266 T CA -0.861 61.360 62.100 0.202 0.000 0.994 266 T CB 0.619 69.567 68.868 0.134 0.000 1.025 266 T HN 0.674 nan 8.240 nan 0.000 0.529 267 C N 0.165 119.593 119.300 0.214 0.000 2.413 267 C HA -0.057 4.404 4.460 0.001 0.000 0.277 267 C C 2.796 177.859 174.990 0.121 0.000 1.265 267 C CA 1.068 60.192 59.018 0.177 0.000 1.752 267 C CB -1.381 26.449 27.740 0.150 0.000 1.998 267 C HN 1.099 nan 8.230 nan 0.000 0.489 268 E N 0.244 120.502 120.200 0.097 0.000 2.077 268 E HA -0.249 4.102 4.350 0.001 0.000 0.193 268 E C 2.160 178.761 176.600 0.002 0.000 0.989 268 E CA 1.276 57.708 56.400 0.053 0.000 0.800 268 E CB -0.127 29.602 29.700 0.048 0.000 0.746 268 E HN 0.678 nan 8.360 nan 0.000 0.452 269 Q N 0.002 119.772 119.800 -0.051 0.000 2.050 269 Q HA -0.153 4.187 4.340 0.001 0.000 0.202 269 Q C 2.218 178.029 176.000 -0.315 0.000 0.980 269 Q CA 1.507 57.151 55.803 -0.265 0.000 0.840 269 Q CB -0.209 28.267 28.738 -0.437 0.000 0.898 269 Q HN 0.325 nan 8.270 nan 0.000 0.424 270 A N 0.819 123.601 122.820 -0.063 0.000 1.940 270 A HA -0.185 4.136 4.320 0.001 0.000 0.219 270 A C 2.036 179.764 177.584 0.241 0.000 1.176 270 A CA 1.255 53.497 52.037 0.341 0.000 0.631 270 A CB -0.693 18.634 19.000 0.546 0.000 0.814 270 A HN 0.319 nan 8.150 nan 0.000 0.446 271 L N -1.325 119.978 121.223 0.133 0.000 2.201 271 L HA -0.162 4.178 4.340 0.001 0.000 0.212 271 L C 3.217 180.124 176.870 0.062 0.000 1.105 271 L CA 1.245 56.154 54.840 0.115 0.000 0.775 271 L CB -0.467 41.655 42.059 0.105 0.000 0.913 271 L HN 0.628 nan 8.230 nan 0.000 0.440 272 Q N -1.011 118.791 119.800 0.004 0.000 2.389 272 Q HA -0.083 4.258 4.340 0.001 0.000 0.204 272 Q C 1.080 177.050 176.000 -0.049 0.000 0.944 272 Q CA 0.429 56.210 55.803 -0.036 0.000 0.908 272 Q CB -0.653 28.040 28.738 -0.075 0.000 1.002 272 Q HN 0.468 nan 8.270 nan 0.000 0.493 273 H N 0.745 119.749 119.070 -0.111 0.000 2.928 273 H HA 0.052 4.608 4.556 0.001 0.000 0.338 273 H C -1.799 173.491 175.328 -0.063 0.000 1.047 273 H CA -1.542 54.466 56.048 -0.066 0.000 1.435 273 H CB 1.743 31.519 29.762 0.023 0.000 1.428 273 H HN 0.029 nan 8.280 nan 0.000 0.590 274 P HA -0.151 nan 4.420 nan 0.000 0.220 274 P C 1.182 178.547 177.300 0.110 0.000 1.144 274 P CA 1.006 64.058 63.100 -0.079 0.000 0.800 274 P CB -0.085 31.531 31.700 -0.141 0.000 0.772 275 W N -0.278 121.122 121.300 0.166 0.000 2.409 275 W HA -0.096 4.564 4.660 0.001 0.000 0.299 275 W C 1.771 178.185 176.519 -0.175 0.000 1.203 275 W CA 1.145 58.467 57.345 -0.040 0.000 1.298 275 W CB -0.444 28.906 29.460 -0.184 0.000 1.127 275 W HN -0.199 nan 8.180 nan 0.000 0.528 276 I N -0.092 120.357 120.570 -0.202 0.000 2.368 276 I HA -0.028 4.142 4.170 0.001 0.000 0.238 276 I C 2.397 178.415 176.117 -0.164 0.000 1.076 276 I CA 1.722 62.889 61.300 -0.221 0.000 1.397 276 I CB -1.879 36.068 38.000 -0.089 0.000 1.141 276 I HN -0.019 nan 8.210 nan 0.000 0.430 277 A N 0.270 123.037 122.820 -0.089 0.000 2.169 277 A HA 0.335 4.656 4.320 0.001 0.000 0.212 277 A C 1.548 179.064 177.584 -0.114 0.000 1.153 277 A CA 0.879 52.858 52.037 -0.097 0.000 0.756 277 A CB -0.874 18.099 19.000 -0.044 0.000 0.813 277 A HN 0.434 nan 8.150 nan 0.000 0.471 278 G N -1.062 107.674 108.800 -0.106 0.000 2.782 278 G HA2 0.376 4.336 3.960 0.001 0.000 0.201 278 G HA3 0.376 4.336 3.960 0.001 0.000 0.201 278 G C -0.327 174.510 174.900 -0.106 0.000 1.374 278 G CA 0.452 45.498 45.100 -0.090 0.000 1.039 278 G HN 0.109 nan 8.290 nan 0.000 0.576 279 D N -1.532 118.827 120.400 -0.068 0.000 2.571 279 D HA 0.127 4.767 4.640 0.001 0.000 0.239 279 D C 1.977 178.265 176.300 -0.021 0.000 1.267 279 D CA 0.551 54.512 54.000 -0.064 0.000 0.823 279 D CB 0.072 40.842 40.800 -0.050 0.000 1.056 279 D HN 0.274 nan 8.370 nan 0.000 0.494 280 T N -2.754 111.816 114.554 0.026 0.000 3.067 280 T HA 0.264 4.614 4.350 0.001 0.000 0.261 280 T C 1.148 175.962 174.700 0.190 0.000 1.110 280 T CA 0.103 62.279 62.100 0.127 0.000 1.113 280 T CB -0.001 68.998 68.868 0.218 0.000 0.917 280 T HN 0.154 nan 8.240 nan 0.000 0.499 281 A N 2.052 124.912 122.820 0.066 0.000 2.492 281 A HA 0.550 4.870 4.320 0.001 0.000 0.254 281 A C 0.386 177.997 177.584 0.044 0.000 1.091 281 A CA -0.489 51.589 52.037 0.069 0.000 0.768 281 A CB -0.243 18.526 19.000 -0.385 0.000 1.028 281 A HN 0.582 nan 8.150 nan 0.000 0.498 282 L N 1.811 123.093 121.223 0.099 0.000 2.456 282 L HA 0.278 4.618 4.340 0.001 0.000 0.257 282 L C 0.898 177.755 176.870 -0.023 0.000 1.162 282 L CA -0.470 54.392 54.840 0.036 0.000 0.808 282 L CB 0.686 42.774 42.059 0.047 0.000 1.136 282 L HN 0.888 nan 8.230 nan 0.000 0.466 283 D N 0.071 120.459 120.400 -0.020 0.000 2.559 283 D HA -0.005 4.635 4.640 0.001 0.000 0.234 283 D C 0.159 176.437 176.300 -0.036 0.000 1.226 283 D CA -0.347 53.629 54.000 -0.040 0.000 0.830 283 D CB 0.340 41.154 40.800 0.023 0.000 1.028 283 D HN 0.188 nan 8.370 nan 0.000 0.492 284 K N 1.414 121.785 120.400 -0.048 0.000 2.276 284 K HA 0.069 4.389 4.320 0.001 0.000 0.283 284 K C -0.153 176.365 176.600 -0.137 0.000 1.044 284 K CA -0.550 55.722 56.287 -0.026 0.000 0.944 284 K CB 0.731 33.231 32.500 0.000 0.000 1.012 284 K HN -0.043 nan 8.250 nan 0.000 0.472 285 N N 4.679 123.307 118.700 -0.119 0.000 2.427 285 N HA -0.053 4.687 4.740 0.001 0.000 0.269 285 N C 0.664 176.146 175.510 -0.047 0.000 1.235 285 N CA 0.047 52.960 53.050 -0.230 0.000 0.934 285 N CB -0.020 38.476 38.487 0.014 0.000 1.121 285 N HN 0.638 nan 8.380 nan 0.000 0.480 286 I N 0.718 121.261 120.570 -0.045 0.000 3.941 286 I HA 0.141 4.312 4.170 0.001 0.000 0.335 286 I C 1.494 177.682 176.117 0.117 0.000 1.402 286 I CA -0.440 60.875 61.300 0.025 0.000 1.112 286 I CB -0.227 37.758 38.000 -0.025 0.000 1.043 286 I HN 0.522 nan 8.210 nan 0.000 0.395 287 H N 2.028 121.143 119.070 0.074 0.000 2.319 287 H HA -0.204 4.352 4.556 0.001 0.000 0.297 287 H C 1.701 177.050 175.328 0.035 0.000 1.097 287 H CA 2.542 58.641 56.048 0.086 0.000 1.285 287 H CB 0.210 30.022 29.762 0.082 0.000 1.368 287 H HN 0.580 nan 8.280 nan 0.000 0.495 288 Q N -0.121 119.679 119.800 0.000 0.000 1.985 288 Q HA -0.174 4.167 4.340 0.001 0.000 0.207 288 Q C 2.638 178.577 176.000 -0.102 0.000 0.996 288 Q CA 2.045 57.813 55.803 -0.060 0.000 0.851 288 Q CB -0.295 28.459 28.738 0.027 0.000 0.921 288 Q HN 0.312 nan 8.270 nan 0.000 0.418 289 S N -0.249 115.424 115.700 -0.045 0.000 2.368 289 S HA -0.128 4.342 4.470 0.001 0.000 0.225 289 S C 2.053 176.588 174.600 -0.107 0.000 1.030 289 S CA 1.265 59.444 58.200 -0.034 0.000 0.999 289 S CB -0.199 63.023 63.200 0.036 0.000 0.844 289 S HN 0.222 nan 8.310 nan 0.000 0.459 290 V N 1.024 120.860 119.914 -0.130 0.000 2.261 290 V HA -0.119 4.001 4.120 0.001 0.000 0.246 290 V C 2.754 178.715 176.094 -0.222 0.000 1.047 290 V CA 2.177 64.384 62.300 -0.155 0.000 1.015 290 V CB -1.239 30.535 31.823 -0.081 0.000 0.642 290 V HN 0.604 nan 8.190 nan 0.000 0.446 291 S N -0.880 114.601 115.700 -0.364 0.000 2.359 291 S HA -0.284 4.186 4.470 0.001 0.000 0.224 291 S C 2.123 176.588 174.600 -0.224 0.000 1.035 291 S CA 2.124 60.087 58.200 -0.395 0.000 1.018 291 S CB -0.318 62.434 63.200 -0.746 0.000 0.876 291 S HN 0.715 nan 8.310 nan 0.000 0.448 292 E N -0.306 119.781 120.200 -0.188 0.000 2.077 292 E HA -0.182 4.169 4.350 0.001 0.000 0.193 292 E C 2.114 178.635 176.600 -0.133 0.000 0.989 292 E CA 1.175 57.499 56.400 -0.126 0.000 0.800 292 E CB -0.082 29.567 29.700 -0.086 0.000 0.746 292 E HN 0.473 nan 8.360 nan 0.000 0.452 293 Q N 0.141 119.850 119.800 -0.152 0.000 2.172 293 Q HA -0.072 4.268 4.340 0.001 0.000 0.200 293 Q C 2.338 178.234 176.000 -0.174 0.000 0.964 293 Q CA 0.789 56.487 55.803 -0.176 0.000 0.855 293 Q CB -0.126 28.513 28.738 -0.166 0.000 0.918 293 Q HN 0.464 nan 8.270 nan 0.000 0.444 294 I N 0.838 121.328 120.570 -0.134 0.000 2.226 294 I HA -0.281 3.889 4.170 0.001 0.000 0.245 294 I C 2.110 178.166 176.117 -0.102 0.000 1.100 294 I CA 1.194 62.443 61.300 -0.085 0.000 1.374 294 I CB -0.173 37.721 38.000 -0.177 0.000 1.057 294 I HN 0.158 nan 8.210 nan 0.000 0.413 295 K N 0.916 121.251 120.400 -0.108 0.000 2.097 295 K HA -0.170 4.151 4.320 0.001 0.000 0.206 295 K C 2.035 178.573 176.600 -0.104 0.000 1.049 295 K CA 1.278 57.515 56.287 -0.083 0.000 0.933 295 K CB -0.084 32.373 32.500 -0.072 0.000 0.717 295 K HN 0.323 nan 8.250 nan 0.000 0.442 296 K N 0.201 120.514 120.400 -0.146 0.000 2.167 296 K HA 0.027 4.347 4.320 0.001 0.000 0.203 296 K C 1.570 178.028 176.600 -0.238 0.000 1.052 296 K CA 0.719 56.907 56.287 -0.164 0.000 0.956 296 K CB 0.108 32.507 32.500 -0.169 0.000 0.735 296 K HN 0.139 nan 8.250 nan 0.000 0.451 297 N N -0.263 118.210 118.700 -0.377 0.000 2.388 297 N HA 0.042 4.783 4.740 0.001 0.000 0.176 297 N C 0.059 175.065 175.510 -0.840 0.000 1.062 297 N CA 0.752 53.394 53.050 -0.680 0.000 0.895 297 N CB 0.514 38.406 38.487 -0.992 0.000 1.018 297 N HN 0.070 nan 8.380 nan 0.000 0.456 298 F N 0.544 120.401 119.950 -0.156 0.000 2.810 298 F HA 0.434 4.962 4.527 0.001 0.000 0.353 298 F C 0.455 176.220 175.800 -0.058 0.000 1.227 298 F CA -1.008 56.920 58.000 -0.120 0.000 1.210 298 F CB -0.023 38.785 39.000 -0.320 0.000 1.039 298 F HN -0.212 nan 8.300 nan 0.000 0.509 299 A N 1.906 124.755 122.820 0.048 0.000 2.425 299 A HA 0.664 4.984 4.320 0.001 0.000 0.249 299 A C 0.235 177.858 177.584 0.066 0.000 1.084 299 A CA 0.014 52.074 52.037 0.037 0.000 0.781 299 A CB 0.332 19.327 19.000 -0.009 0.000 1.019 299 A HN 0.515 nan 8.150 nan 0.000 0.490 300 K N 0.563 120.999 120.400 0.060 0.000 2.625 300 K HA 0.502 4.822 4.320 0.001 0.000 0.284 300 K C -0.402 176.218 176.600 0.034 0.000 0.984 300 K CA -0.386 55.943 56.287 0.070 0.000 0.865 300 K CB 0.684 33.252 32.500 0.114 0.000 1.468 300 K HN 0.624 nan 8.250 nan 0.000 0.407 301 S N 0.268 115.992 115.700 0.040 0.000 2.580 301 S HA 0.011 4.481 4.470 0.001 0.000 0.266 301 S C 0.817 175.373 174.600 -0.074 0.000 1.354 301 S CA 0.065 58.251 58.200 -0.023 0.000 1.008 301 S CB 0.483 63.739 63.200 0.093 0.000 0.898 301 S HN 0.764 nan 8.310 nan 0.000 0.555 302 K N 1.391 121.614 120.400 -0.295 0.000 2.444 302 K HA 0.034 4.355 4.320 0.001 0.000 0.193 302 K C 0.639 177.130 176.600 -0.180 0.000 1.024 302 K CA 0.476 56.590 56.287 -0.288 0.000 1.077 302 K CB -0.052 32.183 32.500 -0.441 0.000 0.833 302 K HN 0.745 nan 8.250 nan 0.000 0.517 303 W N 1.979 123.313 121.300 0.057 0.000 3.127 303 W HA 0.305 4.965 4.660 0.001 0.000 0.344 303 W C 1.454 178.014 176.519 0.068 0.000 1.151 303 W CA -0.858 56.520 57.345 0.054 0.000 1.765 303 W CB 0.149 29.633 29.460 0.040 0.000 1.085 303 W HN 0.161 nan 8.180 nan 0.000 0.596 304 K N 0.979 121.529 120.400 0.249 0.000 1.997 304 K HA -0.067 4.253 4.320 0.001 0.000 0.212 304 K C 0.463 177.179 176.600 0.193 0.000 1.033 304 K CA 1.134 57.541 56.287 0.199 0.000 0.950 304 K CB -0.001 32.595 32.500 0.160 0.000 0.751 304 K HN -0.157 nan 8.250 nan 0.000 0.444 305 Q N 0.345 120.270 119.800 0.209 0.000 3.429 305 Q HA 0.334 4.674 4.340 0.001 0.000 0.237 305 Q C -1.599 174.634 176.000 0.389 0.000 0.932 305 Q CA -0.223 55.741 55.803 0.269 0.000 0.731 305 Q CB 1.810 30.666 28.738 0.197 0.000 1.383 305 Q HN 0.355 nan 8.270 nan 0.000 0.446 306 A N 1.294 124.320 122.820 0.343 0.000 2.325 306 A HA 0.738 5.058 4.320 0.001 0.000 0.333 306 A C -1.090 176.471 177.584 -0.038 0.000 1.155 306 A CA -0.520 51.636 52.037 0.198 0.000 0.814 306 A CB 0.740 19.795 19.000 0.092 0.000 1.206 306 A HN 0.487 nan 8.150 nan 0.000 0.482 307 F N 2.903 122.559 119.950 -0.490 0.000 2.334 307 F HA 0.317 4.845 4.527 0.001 0.000 0.367 307 F C 0.497 176.068 175.800 -0.381 0.000 1.115 307 F CA -0.794 56.659 58.000 -0.911 0.000 1.116 307 F CB 0.723 39.111 39.000 -1.021 0.000 1.230 307 F HN 0.591 nan 8.300 nan 0.000 0.484 308 N N 5.155 123.513 118.700 -0.569 0.000 2.605 308 N HA 0.071 4.811 4.740 0.001 0.000 0.282 308 N C 0.925 176.233 175.510 -0.337 0.000 1.206 308 N CA 0.541 53.395 53.050 -0.326 0.000 1.074 308 N CB 0.618 38.957 38.487 -0.247 0.000 1.434 308 N HN 0.769 nan 8.380 nan 0.000 0.506 309 A N 2.226 125.012 122.820 -0.057 0.000 2.019 309 A HA -0.118 4.202 4.320 0.001 0.000 0.219 309 A C 2.013 179.587 177.584 -0.016 0.000 1.164 309 A CA 1.636 53.731 52.037 0.097 0.000 0.644 309 A CB -0.503 18.605 19.000 0.180 0.000 0.805 309 A HN 0.580 nan 8.150 nan 0.000 0.449 310 T N 0.362 114.881 114.554 -0.058 0.000 2.788 310 T HA -0.025 4.325 4.350 0.001 0.000 0.268 310 T C 2.183 176.810 174.700 -0.121 0.000 1.044 310 T CA 1.412 63.467 62.100 -0.075 0.000 1.139 310 T CB -0.386 68.441 68.868 -0.068 0.000 0.867 310 T HN 0.600 nan 8.240 nan 0.000 0.454 311 A N 1.020 123.757 122.820 -0.139 0.000 1.933 311 A HA -0.024 4.296 4.320 0.001 0.000 0.218 311 A C 2.551 180.060 177.584 -0.124 0.000 1.175 311 A CA 1.278 53.219 52.037 -0.159 0.000 0.628 311 A CB -0.879 18.059 19.000 -0.102 0.000 0.814 311 A HN 0.371 nan 8.150 nan 0.000 0.444 312 V N -0.870 118.998 119.914 -0.075 0.000 2.239 312 V HA -0.193 3.927 4.120 0.001 0.000 0.242 312 V C 2.444 178.528 176.094 -0.016 0.000 1.038 312 V CA 1.754 64.056 62.300 0.002 0.000 1.002 312 V CB -1.026 30.813 31.823 0.026 0.000 0.641 312 V HN 0.371 nan 8.190 nan 0.000 0.449 313 V N 0.732 120.624 119.914 -0.037 0.000 2.546 313 V HA -0.308 3.813 4.120 0.001 0.000 0.254 313 V C 2.657 178.704 176.094 -0.078 0.000 1.076 313 V CA 2.692 64.967 62.300 -0.042 0.000 1.087 313 V CB -0.622 31.180 31.823 -0.037 0.000 0.674 313 V HN 0.590 nan 8.190 nan 0.000 0.470 314 R N -1.018 119.383 120.500 -0.166 0.000 2.092 314 R HA -0.156 4.184 4.340 0.001 0.000 0.231 314 R C 1.979 178.133 176.300 -0.244 0.000 1.119 314 R CA 2.218 58.169 56.100 -0.248 0.000 0.970 314 R CB -0.321 29.742 30.300 -0.396 0.000 0.864 314 R HN 0.771 nan 8.270 nan 0.000 0.440 315 H N -1.225 117.841 119.070 -0.007 0.000 2.592 315 H HA 0.112 4.669 4.556 0.001 0.000 0.265 315 H C 0.543 175.873 175.328 0.004 0.000 0.955 315 H CA -0.438 55.611 56.048 0.001 0.000 1.175 315 H CB 0.228 29.993 29.762 0.004 0.000 1.433 315 H HN 0.068 nan 8.280 nan 0.000 0.537 316 M N 0.000 119.647 119.600 0.078 0.000 2.572 316 M HA 0.000 4.480 4.480 0.001 0.000 0.227 316 M CA 0.000 55.330 55.300 0.049 0.000 0.988 316 M CB 0.000 32.608 32.600 0.014 0.000 1.302 316 M HN 0.000 nan 8.290 nan 0.000 0.411