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 3hxi_1_A DATA FIRST_RESID 21 DATA SEQUENCE EFPHPLQDSW SYYLFQFRKA LDWDECLEKV ATFSTIEDFW SVLTHTVRPR DATA SEQUENCE EITYGKDLYM FKSDIMPKWE DPKNENGGRW LINVTARQDV DFLWDELLML DATA SEQUENCE LIGSDWDTDE EDRQICGAVF QPRSRGSKLS VWLTSDNEEE TILSIGRRIK DATA SEQUENCE ERLELEDTIY FQPVSDQRSQ TRGSDXCTGK YEI 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.660 176.600 0.100 0.000 1.382 21 E CA 0.000 56.455 56.400 0.092 0.000 0.976 21 E CB 0.000 29.743 29.700 0.071 0.000 0.812 22 F N 3.242 123.162 119.950 -0.050 0.000 2.578 22 F HA 0.232 4.732 4.527 -0.045 0.000 0.376 22 F C -1.867 173.864 175.800 -0.114 0.000 1.085 22 F CA -1.266 56.694 58.000 -0.066 0.000 1.260 22 F CB 0.605 39.557 39.000 -0.081 0.000 1.095 22 F HN -0.057 nan 8.300 nan 0.000 0.573 23 P HA 0.054 nan 4.420 nan 0.000 0.269 23 P C -1.584 175.583 177.300 -0.222 0.000 1.215 23 P CA 0.136 63.065 63.100 -0.285 0.000 0.780 23 P CB 0.328 31.845 31.700 -0.305 0.000 0.898 24 H N 2.468 121.540 119.070 0.004 0.000 2.652 24 H HA 0.258 4.789 4.556 -0.042 0.000 0.298 24 H C -1.861 173.499 175.328 0.054 0.000 1.076 24 H CA -1.593 54.494 56.048 0.066 0.000 1.360 24 H CB -0.263 29.545 29.762 0.076 0.000 1.421 24 H HN 0.325 nan 8.280 nan 0.000 0.464 25 P HA 0.062 nan 4.420 nan 0.000 0.275 25 P C -0.373 177.006 177.300 0.132 0.000 1.227 25 P CA -0.285 62.887 63.100 0.120 0.000 0.781 25 P CB 1.380 33.146 31.700 0.111 0.000 0.906 26 L N 1.955 123.257 121.223 0.133 0.000 2.399 26 L HA 0.208 4.522 4.340 -0.042 0.000 0.265 26 L C 2.259 179.198 176.870 0.115 0.000 1.089 26 L CA -0.530 54.394 54.840 0.139 0.000 0.802 26 L CB 0.459 42.646 42.059 0.215 0.000 1.180 26 L HN 0.334 nan 8.230 nan 0.000 0.454 27 Q N 0.731 120.602 119.800 0.118 0.000 2.133 27 Q HA -0.145 4.169 4.340 -0.042 0.000 0.208 27 Q C -0.245 175.779 176.000 0.040 0.000 0.991 27 Q CA 1.797 57.654 55.803 0.090 0.000 0.867 27 Q CB 0.150 28.958 28.738 0.116 0.000 0.911 27 Q HN 0.562 nan 8.270 nan 0.000 0.417 28 D N -1.096 119.329 120.400 0.040 0.000 2.547 28 D HA 0.286 4.900 4.640 -0.042 0.000 0.231 28 D C -1.108 175.046 176.300 -0.244 0.000 1.099 28 D CA -0.415 53.464 54.000 -0.201 0.000 0.901 28 D CB 2.126 42.599 40.800 -0.545 0.000 1.478 28 D HN -0.027 nan 8.370 nan 0.000 0.471 29 S N 0.630 116.136 115.700 -0.324 0.000 2.545 29 S HA 0.380 4.824 4.470 -0.042 0.000 0.275 29 S C -0.800 173.457 174.600 -0.572 0.000 1.299 29 S CA -0.479 57.543 58.200 -0.296 0.000 1.048 29 S CB 0.627 63.726 63.200 -0.167 0.000 0.938 29 S HN 0.248 nan 8.310 nan 0.000 0.496 30 W N 0.737 121.736 121.300 -0.501 0.000 2.844 30 W HA 0.576 5.212 4.660 -0.040 0.000 0.340 30 W C -0.078 176.176 176.519 -0.442 0.000 1.093 30 W CA -0.555 56.484 57.345 -0.510 0.000 1.212 30 W CB 1.404 30.384 29.460 -0.799 0.000 1.422 30 W HN 0.406 nan 8.180 nan 0.000 0.515 31 S N 1.206 117.004 115.700 0.164 0.000 2.532 31 S HA 0.511 4.956 4.470 -0.042 0.000 0.301 31 S C -1.893 172.885 174.600 0.297 0.000 1.083 31 S CA -0.632 57.640 58.200 0.121 0.000 1.025 31 S CB 1.322 64.521 63.200 -0.002 0.000 1.056 31 S HN 0.370 nan 8.310 nan 0.000 0.494 32 Y N 1.894 122.194 120.300 0.000 0.000 2.341 32 Y HA 0.587 5.113 4.550 -0.040 0.000 0.338 32 Y C -1.468 174.408 175.900 -0.039 0.000 0.965 32 Y CA -0.611 57.612 58.100 0.205 0.000 1.108 32 Y CB 0.874 39.527 38.460 0.322 0.000 1.180 32 Y HN 0.673 nan 8.280 nan 0.000 0.458 33 Y N 4.930 125.290 120.300 0.100 0.000 2.536 33 Y HA 0.608 5.133 4.550 -0.042 0.000 0.347 33 Y C -0.980 174.957 175.900 0.061 0.000 1.000 33 Y CA -1.257 56.892 58.100 0.083 0.000 1.051 33 Y CB 1.735 40.200 38.460 0.008 0.000 1.259 33 Y HN 0.322 nan 8.280 nan 0.000 0.468 34 L N 2.988 124.350 121.223 0.231 0.000 2.307 34 L HA 0.424 4.738 4.340 -0.042 0.000 0.284 34 L C -1.054 175.890 176.870 0.123 0.000 1.023 34 L CA -0.647 54.301 54.840 0.180 0.000 0.810 34 L CB 1.404 43.540 42.059 0.128 0.000 1.231 34 L HN 0.540 nan 8.230 nan 0.000 0.423 35 F N 3.334 123.300 119.950 0.026 0.000 2.391 35 F HA 0.371 4.873 4.527 -0.043 0.000 0.359 35 F C -0.211 175.566 175.800 -0.040 0.000 1.122 35 F CA -0.063 57.880 58.000 -0.095 0.000 1.120 35 F CB 0.783 39.742 39.000 -0.069 0.000 1.142 35 F HN 0.459 nan 8.300 nan 0.000 0.483 36 Q N 7.247 126.670 119.800 -0.627 0.000 2.320 36 Q HA 0.221 4.536 4.340 -0.042 0.000 0.268 36 Q C -1.272 174.406 176.000 -0.538 0.000 1.023 36 Q CA -0.920 54.656 55.803 -0.378 0.000 0.744 36 Q CB 2.289 30.909 28.738 -0.198 0.000 1.246 36 Q HN 0.721 nan 8.270 nan 0.000 0.462 37 F N 2.882 122.574 119.950 -0.430 0.000 2.504 37 F HA 0.392 4.894 4.527 -0.043 0.000 0.369 37 F C -0.587 175.113 175.800 -0.167 0.000 1.082 37 F CA 0.094 57.918 58.000 -0.292 0.000 1.216 37 F CB 0.465 39.469 39.000 0.007 0.000 1.108 37 F HN 0.385 nan 8.300 nan 0.000 0.554 38 R N 3.702 123.532 120.500 -1.117 0.000 2.750 38 R HA 0.540 4.855 4.340 -0.042 0.000 0.281 38 R C -0.425 175.088 176.300 -1.312 0.000 0.972 38 R CA -0.729 54.701 56.100 -1.116 0.000 0.912 38 R CB 1.071 31.063 30.300 -0.512 0.000 1.187 38 R HN 0.726 nan 8.270 nan 0.000 0.464 39 K N 1.212 121.062 120.400 -0.918 0.000 2.524 39 K HA 0.384 4.678 4.320 -0.042 0.000 0.279 39 K C 0.889 177.380 176.600 -0.182 0.000 0.993 39 K CA 0.602 56.686 56.287 -0.338 0.000 1.030 39 K CB -0.601 31.841 32.500 -0.097 0.000 0.891 39 K HN 1.223 nan 8.250 nan 0.000 0.488 40 A N 0.712 123.518 122.820 -0.024 0.000 2.887 40 A HA -0.097 4.197 4.320 -0.042 0.000 0.257 40 A C 0.190 177.755 177.584 -0.032 0.000 1.372 40 A CA 1.115 53.149 52.037 -0.006 0.000 0.879 40 A CB -2.386 16.602 19.000 -0.020 0.000 1.082 40 A HN 0.912 nan 8.150 nan 0.000 0.703 41 L N 0.503 121.694 121.223 -0.052 0.000 2.334 41 L HA 0.472 4.787 4.340 -0.042 0.000 0.276 41 L C 0.028 176.926 176.870 0.045 0.000 1.014 41 L CA -1.187 53.624 54.840 -0.049 0.000 0.815 41 L CB 1.237 43.207 42.059 -0.148 0.000 1.268 41 L HN 0.223 nan 8.230 nan 0.000 0.428 42 D N 0.520 120.952 120.400 0.053 0.000 2.368 42 D HA -0.091 4.523 4.640 -0.042 0.000 0.240 42 D C 0.469 176.870 176.300 0.169 0.000 1.169 42 D CA -0.073 54.003 54.000 0.127 0.000 0.906 42 D CB 0.814 41.677 40.800 0.105 0.000 1.187 42 D HN 0.519 nan 8.370 nan 0.000 0.435 43 W N 1.658 123.016 121.300 0.096 0.000 2.318 43 W HA -0.266 4.368 4.660 -0.043 0.000 0.313 43 W C 1.782 178.368 176.519 0.110 0.000 1.221 43 W CA 2.231 59.673 57.345 0.163 0.000 1.266 43 W CB -0.006 29.512 29.460 0.096 0.000 1.150 43 W HN 0.505 nan 8.180 nan 0.000 0.496 44 D N -0.247 120.287 120.400 0.223 0.000 2.264 44 D HA -0.208 4.407 4.640 -0.042 0.000 0.208 44 D C 1.385 177.572 176.300 -0.187 0.000 0.966 44 D CA 1.614 55.591 54.000 -0.038 0.000 0.864 44 D CB -1.112 39.766 40.800 0.130 0.000 0.933 44 D HN 0.427 nan 8.370 nan 0.000 0.499 45 E N -0.569 119.555 120.200 -0.127 0.000 2.418 45 E HA -0.012 4.312 4.350 -0.042 0.000 0.197 45 E C 1.302 177.747 176.600 -0.258 0.000 1.026 45 E CA 0.306 56.616 56.400 -0.150 0.000 0.862 45 E CB -0.043 29.602 29.700 -0.091 0.000 0.799 45 E HN 0.331 nan 8.360 nan 0.000 0.518 46 C N 0.703 119.757 119.300 -0.410 0.000 2.618 46 C HA 0.166 4.601 4.460 -0.042 0.000 0.264 46 C C 1.017 175.608 174.990 -0.665 0.000 1.334 46 C CA -0.397 58.230 59.018 -0.653 0.000 1.731 46 C CB -0.817 26.254 27.740 -1.115 0.000 1.852 46 C HN 0.240 nan 8.230 nan 0.000 0.566 47 L N 2.461 123.386 121.223 -0.496 0.000 2.326 47 L HA 0.336 4.650 4.340 -0.042 0.000 0.278 47 L C 0.154 176.938 176.870 -0.143 0.000 1.092 47 L CA 0.452 55.089 54.840 -0.339 0.000 0.810 47 L CB 0.575 42.361 42.059 -0.454 0.000 1.153 47 L HN 0.396 nan 8.230 nan 0.000 0.439 48 E N 3.006 123.204 120.200 -0.005 0.000 2.308 48 E HA 0.307 4.632 4.350 -0.042 0.000 0.275 48 E C -1.390 175.287 176.600 0.127 0.000 0.890 48 E CA -1.093 55.340 56.400 0.054 0.000 0.754 48 E CB 2.101 31.792 29.700 -0.015 0.000 1.207 48 E HN 0.322 nan 8.360 nan 0.000 0.426 49 K N 2.749 123.180 120.400 0.052 0.000 2.316 49 K HA 0.141 4.435 4.320 -0.042 0.000 0.289 49 K C 0.681 177.226 176.600 -0.092 0.000 1.070 49 K CA -0.130 56.020 56.287 -0.227 0.000 0.928 49 K CB 1.009 33.347 32.500 -0.269 0.000 1.039 49 K HN 0.556 nan 8.250 nan 0.000 0.480 50 V N 0.855 120.751 119.914 -0.031 0.000 3.644 50 V HA 0.457 4.552 4.120 -0.042 0.000 0.267 50 V C 0.186 176.332 176.094 0.087 0.000 1.277 50 V CA 0.360 62.700 62.300 0.067 0.000 1.096 50 V CB -0.018 31.894 31.823 0.149 0.000 0.828 50 V HN 0.636 nan 8.190 nan 0.000 0.446 51 A N -0.786 122.086 122.820 0.086 0.000 2.599 51 A HA 0.714 5.008 4.320 -0.042 0.000 0.294 51 A C -0.571 177.094 177.584 0.136 0.000 1.055 51 A CA -0.147 51.970 52.037 0.134 0.000 0.683 51 A CB 1.251 20.366 19.000 0.192 0.000 1.278 51 A HN 0.149 nan 8.150 nan 0.000 0.412 52 T N 1.903 116.539 114.554 0.137 0.000 2.841 52 T HA 0.719 5.043 4.350 -0.042 0.000 0.285 52 T C -0.906 173.900 174.700 0.177 0.000 0.991 52 T CA -0.106 62.045 62.100 0.085 0.000 0.966 52 T CB 0.458 69.338 68.868 0.020 0.000 0.962 52 T HN 1.180 nan 8.240 nan 0.000 0.438 53 F N 0.043 120.079 119.950 0.143 0.000 2.613 53 F HA 0.806 5.310 4.527 -0.038 0.000 0.314 53 F C 0.416 176.314 175.800 0.163 0.000 1.075 53 F CA -1.232 56.845 58.000 0.129 0.000 0.945 53 F CB 1.567 40.640 39.000 0.121 0.000 1.310 53 F HN 0.433 nan 8.300 nan 0.000 0.467 54 S N -1.395 114.500 115.700 0.324 0.000 2.904 54 S HA 0.289 4.734 4.470 -0.042 0.000 0.260 54 S C -0.265 174.468 174.600 0.222 0.000 1.000 54 S CA 0.333 58.654 58.200 0.201 0.000 1.274 54 S CB -0.576 62.675 63.200 0.085 0.000 1.196 54 S HN 1.164 nan 8.310 nan 0.000 0.678 55 T N -1.205 113.519 114.554 0.283 0.000 2.906 55 T HA 0.688 5.012 4.350 -0.042 0.000 0.295 55 T C 1.033 175.847 174.700 0.190 0.000 1.061 55 T CA -0.906 61.306 62.100 0.187 0.000 1.000 55 T CB 0.893 69.822 68.868 0.101 0.000 1.103 55 T HN -0.010 nan 8.240 nan 0.000 0.486 56 I N 0.621 121.274 120.570 0.138 0.000 2.194 56 I HA -0.191 3.954 4.170 -0.042 0.000 0.246 56 I C 2.465 178.650 176.117 0.114 0.000 1.093 56 I CA 1.553 62.899 61.300 0.077 0.000 1.355 56 I CB -0.349 37.694 38.000 0.072 0.000 1.046 56 I HN 0.716 nan 8.210 nan 0.000 0.413 57 E N 0.798 121.085 120.200 0.145 0.000 2.077 57 E HA -0.215 4.110 4.350 -0.042 0.000 0.193 57 E C 1.778 178.404 176.600 0.043 0.000 0.989 57 E CA 1.307 57.783 56.400 0.127 0.000 0.800 57 E CB -0.206 29.556 29.700 0.103 0.000 0.746 57 E HN 0.409 nan 8.360 nan 0.000 0.452 58 D N -0.713 119.705 120.400 0.029 0.000 2.194 58 D HA -0.077 4.537 4.640 -0.042 0.000 0.204 58 D C 1.539 177.657 176.300 -0.303 0.000 0.964 58 D CA 0.284 54.270 54.000 -0.023 0.000 0.846 58 D CB -0.236 40.637 40.800 0.122 0.000 0.962 58 D HN 0.103 nan 8.370 nan 0.000 0.490 59 F N 0.364 119.917 119.950 -0.663 0.000 2.043 59 F HA -0.224 4.275 4.527 -0.046 0.000 0.297 59 F C 1.935 177.220 175.800 -0.859 0.000 1.121 59 F CA 1.659 58.840 58.000 -1.366 0.000 1.199 59 F CB -0.869 37.471 39.000 -1.101 0.000 0.968 59 F HN 0.006 nan 8.300 nan 0.000 0.478 60 W N -0.100 120.726 121.300 -0.789 0.000 2.374 60 W HA -0.150 4.503 4.660 -0.012 0.000 0.288 60 W C 3.060 179.200 176.519 -0.632 0.000 1.218 60 W CA 1.033 57.906 57.345 -0.787 0.000 1.245 60 W CB -0.778 28.429 29.460 -0.422 0.000 1.126 60 W HN 0.126 nan 8.180 nan 0.000 0.545 61 S N 0.246 115.778 115.700 -0.280 0.000 2.368 61 S HA -0.177 4.268 4.470 -0.042 0.000 0.225 61 S C 1.787 176.135 174.600 -0.419 0.000 1.030 61 S CA 1.659 59.649 58.200 -0.351 0.000 0.999 61 S CB -0.602 62.514 63.200 -0.141 0.000 0.844 61 S HN 0.012 nan 8.310 nan 0.000 0.459 62 V N 2.326 121.996 119.914 -0.406 0.000 2.287 62 V HA -0.190 3.904 4.120 -0.042 0.000 0.248 62 V C 2.461 178.286 176.094 -0.449 0.000 1.053 62 V CA 2.052 64.109 62.300 -0.404 0.000 1.027 62 V CB -0.803 30.673 31.823 -0.579 0.000 0.646 62 V HN 0.488 nan 8.190 nan 0.000 0.447 63 L N -0.275 120.615 121.223 -0.555 0.000 2.093 63 L HA -0.149 4.166 4.340 -0.042 0.000 0.208 63 L C 2.560 179.294 176.870 -0.227 0.000 1.085 63 L CA 1.847 56.464 54.840 -0.371 0.000 0.755 63 L CB -0.924 40.911 42.059 -0.374 0.000 0.904 63 L HN 0.357 nan 8.230 nan 0.000 0.435 64 T N -2.269 112.095 114.554 -0.317 0.000 3.007 64 T HA -0.148 4.177 4.350 -0.042 0.000 0.270 64 T C 1.071 175.638 174.700 -0.221 0.000 1.107 64 T CA 1.102 63.013 62.100 -0.314 0.000 1.118 64 T CB -0.287 68.310 68.868 -0.452 0.000 0.889 64 T HN 0.508 nan 8.240 nan 0.000 0.506 65 H N 0.350 119.371 119.070 -0.082 0.000 2.674 65 H HA 0.260 4.792 4.556 -0.040 0.000 0.274 65 H C 0.590 175.903 175.328 -0.024 0.000 1.121 65 H CA -0.407 55.611 56.048 -0.050 0.000 1.132 65 H CB 0.641 30.371 29.762 -0.054 0.000 1.606 65 H HN 0.268 nan 8.280 nan 0.000 0.558 66 T N -2.392 112.206 114.554 0.075 0.000 2.887 66 T HA 0.325 4.649 4.350 -0.042 0.000 0.292 66 T C -0.264 174.498 174.700 0.103 0.000 1.087 66 T CA -0.896 61.267 62.100 0.105 0.000 1.009 66 T CB 1.807 70.763 68.868 0.146 0.000 1.203 66 T HN -0.061 nan 8.240 nan 0.000 0.518 67 V N 2.109 122.098 119.914 0.126 0.000 2.673 67 V HA 0.258 4.353 4.120 -0.042 0.000 0.303 67 V C 0.466 176.622 176.094 0.103 0.000 1.046 67 V CA -0.316 62.043 62.300 0.098 0.000 1.126 67 V CB -0.030 31.848 31.823 0.092 0.000 0.934 67 V HN 0.770 nan 8.190 nan 0.000 0.487 68 R N 6.491 127.031 120.500 0.066 0.000 2.543 68 R HA 0.191 4.505 4.340 -0.042 0.000 0.277 68 R C -1.676 174.638 176.300 0.023 0.000 1.074 68 R CA -1.488 54.644 56.100 0.052 0.000 1.076 68 R CB 0.175 30.494 30.300 0.032 0.000 0.993 68 R HN 0.559 nan 8.270 nan 0.000 0.459 69 P HA -0.219 nan 4.420 nan 0.000 0.217 69 P C 1.274 178.584 177.300 0.016 0.000 1.151 69 P CA 1.969 64.955 63.100 -0.189 0.000 0.849 69 P CB 0.139 31.383 31.700 -0.759 0.000 0.787 70 R N -0.411 120.090 120.500 0.003 0.000 2.235 70 R HA 0.058 4.372 4.340 -0.042 0.000 0.213 70 R C 2.001 178.316 176.300 0.024 0.000 1.059 70 R CA 1.901 58.023 56.100 0.037 0.000 0.997 70 R CB -1.919 28.399 30.300 0.030 0.000 0.884 70 R HN 0.433 nan 8.270 nan 0.000 0.462 71 E N 0.275 120.488 120.200 0.022 0.000 2.415 71 E HA 0.360 4.684 4.350 -0.042 0.000 0.197 71 E C 0.868 177.464 176.600 -0.006 0.000 1.007 71 E CA 0.226 56.629 56.400 0.004 0.000 0.890 71 E CB -0.108 29.600 29.700 0.013 0.000 0.891 71 E HN 0.723 nan 8.360 nan 0.000 0.496 72 I N 2.893 123.479 120.570 0.026 0.000 2.752 72 I HA 0.110 4.254 4.170 -0.042 0.000 0.287 72 I C 1.095 177.173 176.117 -0.065 0.000 1.188 72 I CA -0.067 61.249 61.300 0.026 0.000 1.427 72 I CB 1.276 39.338 38.000 0.104 0.000 1.365 72 I HN 0.262 nan 8.210 nan 0.000 0.585 73 T N 2.818 117.340 114.554 -0.053 0.000 2.913 73 T HA 0.238 4.562 4.350 -0.042 0.000 0.297 73 T C -0.237 174.434 174.700 -0.048 0.000 1.029 73 T CA -0.544 61.496 62.100 -0.101 0.000 1.104 73 T CB 0.377 69.236 68.868 -0.016 0.000 0.964 73 T HN 0.190 nan 8.240 nan 0.000 0.532 74 Y N 1.374 121.694 120.300 0.033 0.000 2.811 74 Y HA 0.325 4.850 4.550 -0.042 0.000 0.334 74 Y C 1.935 177.853 175.900 0.030 0.000 1.247 74 Y CA 0.993 59.099 58.100 0.011 0.000 1.526 74 Y CB -0.406 38.060 38.460 0.010 0.000 1.284 74 Y HN 1.169 nan 8.280 nan 0.000 0.586 75 G N 1.867 110.782 108.800 0.191 0.000 2.179 75 G HA2 -0.327 3.608 3.960 -0.042 0.000 0.260 75 G HA3 -0.327 3.608 3.960 -0.042 0.000 0.260 75 G C 0.229 175.266 174.900 0.227 0.000 0.977 75 G CA 0.224 45.420 45.100 0.160 0.000 0.641 75 G HN 0.630 nan 8.290 nan 0.000 0.533 76 K N 1.068 121.572 120.400 0.173 0.000 2.234 76 K HA 0.514 4.809 4.320 -0.042 0.000 0.277 76 K C -1.069 175.612 176.600 0.135 0.000 1.038 76 K CA -0.687 55.718 56.287 0.197 0.000 0.888 76 K CB 0.606 33.180 32.500 0.124 0.000 1.091 76 K HN 0.069 nan 8.250 nan 0.000 0.467 77 D N 3.548 124.083 120.400 0.224 0.000 2.350 77 D HA 0.401 5.016 4.640 -0.042 0.000 0.238 77 D C -0.533 175.851 176.300 0.141 0.000 0.989 77 D CA -0.395 53.655 54.000 0.083 0.000 0.921 77 D CB 1.509 42.350 40.800 0.068 0.000 1.297 77 D HN 0.402 nan 8.370 nan 0.000 0.490 78 L N 1.214 122.415 121.223 -0.037 0.000 2.341 78 L HA 0.469 4.783 4.340 -0.042 0.000 0.278 78 L C -1.052 175.795 176.870 -0.038 0.000 1.005 78 L CA -0.872 53.950 54.840 -0.029 0.000 0.818 78 L CB 1.028 42.992 42.059 -0.159 0.000 1.259 78 L HN 0.246 nan 8.230 nan 0.000 0.418 79 Y N 3.354 123.684 120.300 0.049 0.000 2.350 79 Y HA 0.547 5.072 4.550 -0.042 0.000 0.338 79 Y C -0.076 176.039 175.900 0.358 0.000 0.961 79 Y CA -0.555 57.697 58.100 0.253 0.000 1.100 79 Y CB 2.403 40.926 38.460 0.104 0.000 1.179 79 Y HN 0.469 nan 8.280 nan 0.000 0.454 80 M N 5.617 125.576 119.600 0.599 0.000 2.093 80 M HA 0.530 4.985 4.480 -0.042 0.000 0.297 80 M C -2.283 174.357 176.300 0.567 0.000 0.938 80 M CA -0.255 55.390 55.300 0.575 0.000 0.920 80 M CB 0.811 33.650 32.600 0.398 0.000 1.517 80 M HN 0.676 nan 8.290 nan 0.000 0.427 81 F N 2.827 123.114 119.950 0.562 0.000 2.576 81 F HA 0.476 4.978 4.527 -0.042 0.000 0.313 81 F C 0.046 176.045 175.800 0.331 0.000 1.078 81 F CA -0.854 57.425 58.000 0.465 0.000 0.921 81 F CB 1.982 41.140 39.000 0.263 0.000 1.232 81 F HN 0.418 nan 8.300 nan 0.000 0.459 82 K N 1.162 121.564 120.400 0.003 0.000 2.511 82 K HA -0.001 4.294 4.320 -0.042 0.000 0.280 82 K C 0.944 177.487 176.600 -0.095 0.000 1.008 82 K CA 0.123 56.109 56.287 -0.502 0.000 1.050 82 K CB 0.520 32.679 32.500 -0.568 0.000 0.889 82 K HN 0.656 nan 8.250 nan 0.000 0.484 83 S N 2.170 117.776 115.700 -0.156 0.000 2.419 83 S HA -0.141 4.303 4.470 -0.042 0.000 0.235 83 S C 0.907 175.527 174.600 0.033 0.000 1.019 83 S CA 1.254 59.448 58.200 -0.009 0.000 0.982 83 S CB -0.063 63.100 63.200 -0.063 0.000 0.789 83 S HN 0.547 nan 8.310 nan 0.000 0.490 84 D N 0.596 120.990 120.400 -0.010 0.000 2.363 84 D HA 0.142 4.757 4.640 -0.042 0.000 0.220 84 D C 0.128 176.462 176.300 0.057 0.000 0.994 84 D CA 0.412 54.422 54.000 0.017 0.000 0.890 84 D CB 0.066 40.860 40.800 -0.010 0.000 0.906 84 D HN 0.382 nan 8.370 nan 0.000 0.530 85 I N 1.203 121.834 120.570 0.101 0.000 2.355 85 I HA 0.188 4.332 4.170 -0.042 0.000 0.288 85 I C 0.313 176.487 176.117 0.095 0.000 0.999 85 I CA -0.544 60.844 61.300 0.147 0.000 1.163 85 I CB 1.476 39.640 38.000 0.275 0.000 1.316 85 I HN -0.366 nan 8.210 nan 0.000 0.454 86 M N 8.073 127.670 119.600 -0.005 0.000 2.245 86 M HA 0.161 4.615 4.480 -0.042 0.000 0.344 86 M C -1.925 174.094 176.300 -0.469 0.000 1.170 86 M CA -1.152 54.040 55.300 -0.180 0.000 1.135 86 M CB 0.487 33.022 32.600 -0.108 0.000 1.574 86 M HN 0.257 nan 8.290 nan 0.000 0.452 87 P HA 0.092 nan 4.420 nan 0.000 0.220 87 P C -1.482 175.314 177.300 -0.840 0.000 1.806 87 P CA 0.189 62.367 63.100 -1.537 0.000 0.976 87 P CB -0.648 30.045 31.700 -1.679 0.000 1.952 88 K N -0.924 119.277 120.400 -0.331 0.000 2.575 88 K HA 0.238 4.533 4.320 -0.042 0.000 0.279 88 K C -0.028 176.729 176.600 0.262 0.000 0.969 88 K CA -0.923 55.355 56.287 -0.014 0.000 0.868 88 K CB 0.297 32.827 32.500 0.050 0.000 1.457 88 K HN -0.186 nan 8.250 nan 0.000 0.426 89 W N 1.342 122.767 121.300 0.207 0.000 2.350 89 W HA -0.081 4.554 4.660 -0.042 0.000 0.289 89 W C 1.090 177.638 176.519 0.048 0.000 1.215 89 W CA 1.216 58.605 57.345 0.073 0.000 1.236 89 W CB -0.735 28.666 29.460 -0.098 0.000 1.130 89 W HN 0.804 nan 8.180 nan 0.000 0.541 90 E N -0.064 120.286 120.200 0.250 0.000 2.338 90 E HA -0.118 4.206 4.350 -0.042 0.000 0.197 90 E C 0.762 177.435 176.600 0.121 0.000 1.007 90 E CA 0.574 57.067 56.400 0.154 0.000 0.849 90 E CB -0.380 29.388 29.700 0.114 0.000 0.774 90 E HN 0.042 nan 8.360 nan 0.000 0.506 91 D N -0.061 120.420 120.400 0.135 0.000 2.455 91 D HA -0.041 4.574 4.640 -0.042 0.000 0.241 91 D C -1.666 174.706 176.300 0.120 0.000 1.138 91 D CA -1.520 52.549 54.000 0.115 0.000 0.877 91 D CB 1.208 42.083 40.800 0.124 0.000 1.187 91 D HN -0.129 nan 8.370 nan 0.000 0.451 92 P HA -0.147 nan 4.420 nan 0.000 0.216 92 P C 0.992 178.345 177.300 0.090 0.000 1.150 92 P CA 1.221 64.365 63.100 0.074 0.000 0.843 92 P CB 0.283 32.016 31.700 0.056 0.000 0.787 93 K N -1.184 119.285 120.400 0.115 0.000 2.366 93 K HA 0.052 4.347 4.320 -0.042 0.000 0.198 93 K C 1.155 177.870 176.600 0.192 0.000 1.044 93 K CA 0.722 57.092 56.287 0.137 0.000 0.973 93 K CB -0.357 32.229 32.500 0.143 0.000 0.767 93 K HN 0.235 nan 8.250 nan 0.000 0.475 94 N N 0.891 119.727 118.700 0.228 0.000 2.414 94 N HA -0.071 4.643 4.740 -0.042 0.000 0.177 94 N C 1.516 177.113 175.510 0.146 0.000 1.062 94 N CA 0.428 53.645 53.050 0.278 0.000 0.890 94 N CB 0.278 39.054 38.487 0.482 0.000 1.070 94 N HN 0.439 nan 8.380 nan 0.000 0.454 95 E N 0.895 121.162 120.200 0.111 0.000 2.209 95 E HA -0.131 4.194 4.350 -0.042 0.000 0.196 95 E C 0.343 176.927 176.600 -0.027 0.000 0.993 95 E CA 1.222 57.647 56.400 0.043 0.000 0.819 95 E CB -0.456 29.271 29.700 0.045 0.000 0.745 95 E HN 0.337 nan 8.360 nan 0.000 0.477 96 N N 0.410 119.108 118.700 -0.004 0.000 2.238 96 N HA 0.176 4.890 4.740 -0.042 0.000 0.222 96 N C 0.153 175.654 175.510 -0.014 0.000 1.133 96 N CA -0.028 53.007 53.050 -0.024 0.000 0.854 96 N CB 1.323 39.807 38.487 -0.005 0.000 1.041 96 N HN 0.216 nan 8.380 nan 0.000 0.510 97 G N -0.549 108.240 108.800 -0.018 0.000 2.736 97 G HA2 0.783 4.718 3.960 -0.042 0.000 0.229 97 G HA3 0.783 4.718 3.960 -0.042 0.000 0.229 97 G C -0.169 174.658 174.900 -0.122 0.000 1.380 97 G CA -0.404 44.703 45.100 0.011 0.000 1.040 97 G HN 0.180 nan 8.290 nan 0.000 0.568 98 G N -1.534 107.169 108.800 -0.163 0.000 2.506 98 G HA2 0.577 4.511 3.960 -0.042 0.000 0.292 98 G HA3 0.577 4.511 3.960 -0.042 0.000 0.292 98 G C -1.352 173.175 174.900 -0.622 0.000 1.425 98 G CA -0.811 43.907 45.100 -0.635 0.000 0.788 98 G HN 0.863 nan 8.290 nan 0.000 0.490 99 R N -1.056 118.932 120.500 -0.852 0.000 2.670 99 R HA 0.584 4.899 4.340 -0.042 0.000 0.289 99 R C -1.456 174.694 176.300 -0.249 0.000 0.965 99 R CA -1.075 54.824 56.100 -0.336 0.000 0.899 99 R CB 1.857 32.027 30.300 -0.216 0.000 1.173 99 R HN 0.479 nan 8.270 nan 0.000 0.456 100 W N 3.470 124.932 121.300 0.271 0.000 2.356 100 W HA 0.241 4.877 4.660 -0.041 0.000 0.311 100 W C -0.303 176.364 176.519 0.247 0.000 1.328 100 W CA -0.607 56.930 57.345 0.320 0.000 1.251 100 W CB 1.046 30.708 29.460 0.337 0.000 1.280 100 W HN 0.379 nan 8.180 nan 0.000 0.524 101 L N 6.474 127.996 121.223 0.499 0.000 2.296 101 L HA 0.595 4.910 4.340 -0.042 0.000 0.286 101 L C -0.818 176.288 176.870 0.394 0.000 1.023 101 L CA -0.530 54.541 54.840 0.385 0.000 0.812 101 L CB 0.620 42.854 42.059 0.291 0.000 1.223 101 L HN 0.294 nan 8.230 nan 0.000 0.421 102 I N 5.175 125.937 120.570 0.321 0.000 2.382 102 I HA 0.368 4.512 4.170 -0.042 0.000 0.286 102 I C -0.562 175.699 176.117 0.240 0.000 1.002 102 I CA -0.512 60.948 61.300 0.267 0.000 1.135 102 I CB 1.268 39.415 38.000 0.245 0.000 1.288 102 I HN 0.545 nan 8.210 nan 0.000 0.448 103 N N 6.147 124.985 118.700 0.230 0.000 2.420 103 N HA 0.232 4.947 4.740 -0.042 0.000 0.249 103 N C -0.430 175.182 175.510 0.169 0.000 1.033 103 N CA -0.310 52.854 53.050 0.190 0.000 0.944 103 N CB 1.909 40.513 38.487 0.195 0.000 1.113 103 N HN 0.207 nan 8.380 nan 0.000 0.502 104 V N 2.117 122.131 119.914 0.167 0.000 2.637 104 V HA 0.098 4.193 4.120 -0.042 0.000 0.296 104 V C 1.181 177.357 176.094 0.135 0.000 1.046 104 V CA -0.194 62.208 62.300 0.170 0.000 1.066 104 V CB 0.718 32.668 31.823 0.211 0.000 0.968 104 V HN 0.710 nan 8.190 nan 0.000 0.483 105 T N 2.100 116.727 114.554 0.123 0.000 2.934 105 T HA 0.579 4.904 4.350 -0.042 0.000 0.283 105 T C 1.234 175.991 174.700 0.094 0.000 1.005 105 T CA -0.109 62.049 62.100 0.098 0.000 1.041 105 T CB 1.743 70.660 68.868 0.083 0.000 1.042 105 T HN 0.756 nan 8.240 nan 0.000 0.505 106 A N 1.610 124.477 122.820 0.078 0.000 1.986 106 A HA -0.131 4.164 4.320 -0.042 0.000 0.220 106 A C 2.379 180.003 177.584 0.066 0.000 1.171 106 A CA 1.862 53.943 52.037 0.074 0.000 0.640 106 A CB -0.879 18.156 19.000 0.060 0.000 0.811 106 A HN 0.996 nan 8.150 nan 0.000 0.451 107 R N -0.367 120.167 120.500 0.056 0.000 2.236 107 R HA 0.059 4.374 4.340 -0.042 0.000 0.208 107 R C 0.467 176.792 176.300 0.042 0.000 1.036 107 R CA 0.377 56.501 56.100 0.040 0.000 1.001 107 R CB -0.190 30.127 30.300 0.027 0.000 0.896 107 R HN 0.559 nan 8.270 nan 0.000 0.464 108 Q N 1.407 121.248 119.800 0.069 0.000 2.293 108 Q HA 0.059 4.374 4.340 -0.042 0.000 0.251 108 Q C -1.113 174.946 176.000 0.099 0.000 0.930 108 Q CA -0.566 55.288 55.803 0.085 0.000 0.893 108 Q CB 1.376 30.190 28.738 0.127 0.000 1.215 108 Q HN 0.075 nan 8.270 nan 0.000 0.425 109 D N 1.379 121.838 120.400 0.099 0.000 2.316 109 D HA 0.045 4.659 4.640 -0.042 0.000 0.245 109 D C 0.789 177.189 176.300 0.167 0.000 1.171 109 D CA -0.358 53.712 54.000 0.117 0.000 0.856 109 D CB 1.380 42.239 40.800 0.097 0.000 1.090 109 D HN 0.373 nan 8.370 nan 0.000 0.476 110 V N 1.419 121.400 119.914 0.112 0.000 2.667 110 V HA -0.089 4.006 4.120 -0.042 0.000 0.252 110 V C 1.384 177.450 176.094 -0.047 0.000 1.065 110 V CA 1.101 63.418 62.300 0.027 0.000 1.083 110 V CB -0.327 31.491 31.823 -0.009 0.000 0.692 110 V HN 0.325 nan 8.190 nan 0.000 0.468 111 D N 0.476 120.893 120.400 0.029 0.000 2.097 111 D HA -0.145 4.469 4.640 -0.042 0.000 0.195 111 D C 1.792 178.177 176.300 0.142 0.000 0.989 111 D CA 1.781 55.822 54.000 0.068 0.000 0.827 111 D CB -0.381 40.464 40.800 0.075 0.000 0.966 111 D HN 0.558 nan 8.370 nan 0.000 0.456 112 F N 1.416 121.387 119.950 0.036 0.000 2.075 112 F HA -0.149 4.350 4.527 -0.048 0.000 0.297 112 F C 2.171 178.008 175.800 0.061 0.000 1.113 112 F CA 1.218 59.243 58.000 0.043 0.000 1.218 112 F CB -0.375 38.642 39.000 0.028 0.000 0.984 112 F HN -0.118 nan 8.300 nan 0.000 0.472 113 L N -0.757 120.543 121.223 0.129 0.000 2.012 113 L HA -0.298 4.017 4.340 -0.042 0.000 0.210 113 L C 2.591 179.488 176.870 0.045 0.000 1.073 113 L CA 1.936 56.809 54.840 0.055 0.000 0.748 113 L CB -1.087 41.083 42.059 0.185 0.000 0.891 113 L HN 0.488 nan 8.230 nan 0.000 0.431 114 W N 1.421 122.620 121.300 -0.169 0.000 2.379 114 W HA -0.219 4.415 4.660 -0.043 0.000 0.307 114 W C 2.171 178.628 176.519 -0.104 0.000 1.200 114 W CA 1.355 58.606 57.345 -0.156 0.000 1.297 114 W CB 0.009 29.311 29.460 -0.264 0.000 1.140 114 W HN 0.262 nan 8.180 nan 0.000 0.507 115 D N 0.376 120.754 120.400 -0.036 0.000 2.117 115 D HA -0.201 4.414 4.640 -0.042 0.000 0.197 115 D C 1.945 178.126 176.300 -0.199 0.000 0.987 115 D CA 1.486 55.432 54.000 -0.091 0.000 0.829 115 D CB -0.589 40.241 40.800 0.051 0.000 0.961 115 D HN 0.169 nan 8.370 nan 0.000 0.460 116 E N 0.276 120.270 120.200 -0.343 0.000 2.077 116 E HA -0.122 4.202 4.350 -0.042 0.000 0.193 116 E C 2.224 178.629 176.600 -0.326 0.000 0.989 116 E CA 0.176 56.337 56.400 -0.400 0.000 0.800 116 E CB -0.404 28.904 29.700 -0.653 0.000 0.746 116 E HN 0.219 nan 8.360 nan 0.000 0.452 117 L N 0.882 121.933 121.223 -0.287 0.000 2.017 117 L HA -0.138 4.177 4.340 -0.042 0.000 0.208 117 L C 2.296 178.934 176.870 -0.387 0.000 1.073 117 L CA 1.457 56.144 54.840 -0.255 0.000 0.745 117 L CB -0.545 41.440 42.059 -0.124 0.000 0.894 117 L HN 0.072 nan 8.230 nan 0.000 0.432 118 L N -1.721 119.184 121.223 -0.529 0.000 2.093 118 L HA -0.217 4.097 4.340 -0.042 0.000 0.208 118 L C 2.583 179.049 176.870 -0.673 0.000 1.085 118 L CA 1.307 55.773 54.840 -0.625 0.000 0.755 118 L CB -0.540 41.169 42.059 -0.584 0.000 0.904 118 L HN 0.350 nan 8.230 nan 0.000 0.435 119 M N -0.420 118.875 119.600 -0.508 0.000 2.080 119 M HA -0.245 4.209 4.480 -0.042 0.000 0.260 119 M C 2.365 178.371 176.300 -0.491 0.000 1.068 119 M CA 1.692 56.685 55.300 -0.512 0.000 1.109 119 M CB -0.394 32.051 32.600 -0.258 0.000 1.342 119 M HN 0.239 nan 8.290 nan 0.000 0.405 120 L N 0.543 121.494 121.223 -0.453 0.000 2.042 120 L HA -0.181 4.133 4.340 -0.042 0.000 0.210 120 L C 2.003 178.550 176.870 -0.539 0.000 1.076 120 L CA 1.863 56.379 54.840 -0.541 0.000 0.749 120 L CB -0.660 41.066 42.059 -0.556 0.000 0.893 120 L HN 0.140 nan 8.230 nan 0.000 0.432 121 L N -0.551 120.431 121.223 -0.401 0.000 2.023 121 L HA -0.110 4.204 4.340 -0.042 0.000 0.205 121 L C 2.399 179.089 176.870 -0.299 0.000 1.073 121 L CA 2.116 56.829 54.840 -0.211 0.000 0.745 121 L CB -0.864 40.983 42.059 -0.355 0.000 0.900 121 L HN 0.501 nan 8.230 nan 0.000 0.435 122 I N -3.063 117.085 120.570 -0.703 0.000 2.439 122 I HA 0.038 4.182 4.170 -0.042 0.000 0.251 122 I C 2.086 178.032 176.117 -0.285 0.000 1.139 122 I CA 1.603 62.521 61.300 -0.636 0.000 1.438 122 I CB -1.297 36.035 38.000 -1.115 0.000 1.085 122 I HN 0.083 nan 8.210 nan 0.000 0.427 123 G N -0.141 108.443 108.800 -0.360 0.000 2.744 123 G HA2 -0.090 3.845 3.960 -0.042 0.000 0.211 123 G HA3 -0.090 3.845 3.960 -0.042 0.000 0.211 123 G C 0.969 175.793 174.900 -0.127 0.000 1.143 123 G CA 0.473 45.436 45.100 -0.228 0.000 0.788 123 G HN 0.516 nan 8.290 nan 0.000 0.534 124 S N -0.208 115.448 115.700 -0.073 0.000 3.559 124 S HA -0.237 4.208 4.470 -0.042 0.000 0.369 124 S C 0.345 174.863 174.600 -0.137 0.000 0.987 124 S CA 0.805 59.047 58.200 0.070 0.000 1.187 124 S CB -1.444 61.888 63.200 0.219 0.000 0.914 124 S HN 0.471 nan 8.310 nan 0.000 0.480 125 D N 0.989 121.089 120.400 -0.499 0.000 3.085 125 D HA 0.376 4.991 4.640 -0.042 0.000 0.243 125 D C -0.078 175.918 176.300 -0.508 0.000 1.232 125 D CA -0.154 53.595 54.000 -0.418 0.000 0.913 125 D CB -0.124 40.452 40.800 -0.373 0.000 1.108 125 D HN 0.565 nan 8.370 nan 0.000 0.468 126 W N 0.012 121.303 121.300 -0.015 0.000 2.516 126 W HA 0.307 4.944 4.660 -0.038 0.000 0.343 126 W C 1.438 177.953 176.519 -0.007 0.000 1.094 126 W CA -1.012 56.327 57.345 -0.009 0.000 1.250 126 W CB 0.827 30.291 29.460 0.007 0.000 1.308 126 W HN -0.126 nan 8.180 nan 0.000 0.588 127 D N 0.272 120.808 120.400 0.227 0.000 2.144 127 D HA -0.097 4.518 4.640 -0.042 0.000 0.199 127 D C 0.989 177.358 176.300 0.115 0.000 0.984 127 D CA 1.500 55.573 54.000 0.122 0.000 0.834 127 D CB -0.148 40.704 40.800 0.087 0.000 0.955 127 D HN 0.341 nan 8.370 nan 0.000 0.465 128 T N -2.300 112.336 114.554 0.137 0.000 2.907 128 T HA 0.285 4.609 4.350 -0.042 0.000 0.292 128 T C 0.452 175.204 174.700 0.086 0.000 1.043 128 T CA -0.905 61.245 62.100 0.085 0.000 1.003 128 T CB 2.374 71.270 68.868 0.046 0.000 1.084 128 T HN -0.360 nan 8.240 nan 0.000 0.483 129 D N 0.750 121.185 120.400 0.058 0.000 2.158 129 D HA -0.113 4.501 4.640 -0.042 0.000 0.197 129 D C 1.735 178.040 176.300 0.008 0.000 0.995 129 D CA 1.493 55.520 54.000 0.045 0.000 0.846 129 D CB -0.104 40.715 40.800 0.031 0.000 0.941 129 D HN 0.848 nan 8.370 nan 0.000 0.456 130 E N 0.984 121.180 120.200 -0.007 0.000 2.110 130 E HA -0.181 4.144 4.350 -0.042 0.000 0.193 130 E C 1.735 178.281 176.600 -0.089 0.000 0.988 130 E CA 1.199 57.577 56.400 -0.037 0.000 0.804 130 E CB -0.012 29.670 29.700 -0.030 0.000 0.745 130 E HN 0.333 nan 8.360 nan 0.000 0.458 131 E N -0.109 120.023 120.200 -0.114 0.000 2.077 131 E HA -0.200 4.124 4.350 -0.042 0.000 0.193 131 E C 1.760 178.069 176.600 -0.484 0.000 0.989 131 E CA 1.285 57.510 56.400 -0.291 0.000 0.800 131 E CB -0.161 29.384 29.700 -0.258 0.000 0.746 131 E HN 0.380 nan 8.360 nan 0.000 0.452 132 D N 0.483 120.700 120.400 -0.306 0.000 2.144 132 D HA -0.148 4.467 4.640 -0.042 0.000 0.199 132 D C 1.861 178.091 176.300 -0.118 0.000 0.984 132 D CA 0.991 54.876 54.000 -0.192 0.000 0.834 132 D CB 0.162 41.020 40.800 0.097 0.000 0.955 132 D HN -0.020 nan 8.370 nan 0.000 0.465 133 R N -0.362 120.084 120.500 -0.089 0.000 2.152 133 R HA -0.091 4.223 4.340 -0.042 0.000 0.232 133 R C 2.121 178.385 176.300 -0.060 0.000 1.117 133 R CA 0.839 56.905 56.100 -0.056 0.000 0.981 133 R CB -0.115 30.162 30.300 -0.038 0.000 0.870 133 R HN 0.336 nan 8.270 nan 0.000 0.451 134 Q N 0.216 119.952 119.800 -0.107 0.000 2.297 134 Q HA 0.021 4.336 4.340 -0.042 0.000 0.204 134 Q C 0.534 176.517 176.000 -0.030 0.000 0.962 134 Q CA 0.562 56.322 55.803 -0.071 0.000 0.879 134 Q CB 0.213 28.882 28.738 -0.115 0.000 0.947 134 Q HN 0.209 nan 8.270 nan 0.000 0.462 135 I N 0.512 121.039 120.570 -0.072 0.000 2.533 135 I HA -0.099 4.045 4.170 -0.042 0.000 0.284 135 I C 1.132 177.300 176.117 0.085 0.000 1.109 135 I CA 0.073 61.387 61.300 0.023 0.000 1.412 135 I CB 0.643 38.689 38.000 0.076 0.000 1.396 135 I HN 0.115 nan 8.210 nan 0.000 0.543 136 C N 4.409 123.791 119.300 0.136 0.000 2.480 136 C HA 0.562 4.997 4.460 -0.042 0.000 0.304 136 C C 1.146 176.050 174.990 -0.143 0.000 1.399 136 C CA 0.419 59.519 59.018 0.137 0.000 1.900 136 C CB 0.375 28.341 27.740 0.376 0.000 2.194 136 C HN 0.955 nan 8.230 nan 0.000 0.550 137 G N -0.732 107.812 108.800 -0.428 0.000 2.430 137 G HA2 0.604 4.539 3.960 -0.042 0.000 0.300 137 G HA3 0.604 4.539 3.960 -0.042 0.000 0.300 137 G C -2.158 172.416 174.900 -0.543 0.000 1.330 137 G CA 0.335 44.865 45.100 -0.950 0.000 0.813 137 G HN 0.616 nan 8.290 nan 0.000 0.487 138 A N -1.169 121.434 122.820 -0.362 0.000 2.413 138 A HA 0.922 5.217 4.320 -0.042 0.000 0.307 138 A C -1.123 176.596 177.584 0.225 0.000 1.087 138 A CA -0.709 51.346 52.037 0.029 0.000 0.750 138 A CB 2.124 21.132 19.000 0.013 0.000 1.296 138 A HN 1.691 nan 8.150 nan 0.000 0.423 139 V N 1.084 121.178 119.914 0.300 0.000 2.733 139 V HA 0.515 4.609 4.120 -0.042 0.000 0.306 139 V C -1.412 174.706 176.094 0.040 0.000 1.084 139 V CA -0.346 61.934 62.300 -0.033 0.000 0.905 139 V CB 1.628 33.230 31.823 -0.369 0.000 1.010 139 V HN 0.840 nan 8.190 nan 0.000 0.424 140 F N 3.864 123.470 119.950 -0.573 0.000 2.444 140 F HA 0.642 5.146 4.527 -0.039 0.000 0.342 140 F C -0.021 175.556 175.800 -0.370 0.000 1.121 140 F CA -0.435 57.197 58.000 -0.614 0.000 0.997 140 F CB 1.790 40.008 39.000 -1.303 0.000 1.130 140 F HN 0.541 nan 8.300 nan 0.000 0.454 141 Q N 8.304 127.542 119.800 -0.937 0.000 2.464 141 Q HA 0.320 4.634 4.340 -0.042 0.000 0.256 141 Q C -2.618 172.912 176.000 -0.783 0.000 1.020 141 Q CA -2.194 53.204 55.803 -0.675 0.000 0.716 141 Q CB 1.961 30.520 28.738 -0.299 0.000 1.230 141 Q HN 0.371 nan 8.270 nan 0.000 0.494 142 P HA 0.177 nan 4.420 nan 0.000 0.282 142 P C -0.733 176.591 177.300 0.040 0.000 1.262 142 P CA -0.287 62.622 63.100 -0.319 0.000 0.773 142 P CB 0.921 32.535 31.700 -0.143 0.000 0.879 143 R N 2.036 122.578 120.500 0.069 0.000 2.673 143 R HA 0.292 4.606 4.340 -0.042 0.000 0.281 143 R C 1.238 177.288 176.300 -0.416 0.000 0.991 143 R CA -0.785 55.253 56.100 -0.104 0.000 0.896 143 R CB 1.335 31.567 30.300 -0.114 0.000 1.201 143 R HN 0.349 nan 8.270 nan 0.000 0.457 144 S N 1.728 116.864 115.700 -0.940 0.000 2.374 144 S HA -0.239 4.206 4.470 -0.042 0.000 0.227 144 S C 2.108 176.499 174.600 -0.347 0.000 1.037 144 S CA 2.295 59.943 58.200 -0.920 0.000 1.024 144 S CB -0.026 62.761 63.200 -0.688 0.000 0.861 144 S HN 0.718 nan 8.310 nan 0.000 0.456 145 R N 0.959 121.322 120.500 -0.227 0.000 2.275 145 R HA 0.464 4.779 4.340 -0.042 0.000 0.199 145 R C 0.920 177.184 176.300 -0.060 0.000 0.989 145 R CA 0.860 56.892 56.100 -0.114 0.000 1.016 145 R CB -0.877 29.368 30.300 -0.091 0.000 0.918 145 R HN 0.643 nan 8.270 nan 0.000 0.473 146 G N -0.702 108.065 108.800 -0.056 0.000 2.380 146 G HA2 0.247 4.182 3.960 -0.042 0.000 0.250 146 G HA3 0.247 4.182 3.960 -0.042 0.000 0.250 146 G C -0.643 174.264 174.900 0.011 0.000 1.578 146 G CA -0.218 44.886 45.100 0.008 0.000 0.974 146 G HN 0.374 nan 8.290 nan 0.000 0.680 147 S N 0.748 116.479 115.700 0.051 0.000 2.614 147 S HA 0.700 5.145 4.470 -0.042 0.000 0.265 147 S C 0.313 174.942 174.600 0.048 0.000 1.303 147 S CA -0.252 57.958 58.200 0.015 0.000 1.000 147 S CB 1.187 64.434 63.200 0.079 0.000 0.935 147 S HN 0.632 nan 8.310 nan 0.000 0.551 148 K N 0.675 121.068 120.400 -0.013 0.000 2.468 148 K HA 0.559 4.853 4.320 -0.042 0.000 0.252 148 K C -1.735 174.945 176.600 0.135 0.000 0.932 148 K CA -0.612 55.723 56.287 0.080 0.000 0.794 148 K CB 1.584 34.117 32.500 0.055 0.000 1.241 148 K HN 0.219 nan 8.250 nan 0.000 0.428 149 L N 1.044 122.424 121.223 0.261 0.000 2.342 149 L HA 0.550 4.865 4.340 -0.042 0.000 0.271 149 L C -0.580 176.490 176.870 0.334 0.000 1.008 149 L CA -0.181 54.868 54.840 0.349 0.000 0.818 149 L CB 2.224 44.537 42.059 0.423 0.000 1.296 149 L HN 0.569 nan 8.230 nan 0.000 0.427 150 S N 0.589 116.512 115.700 0.373 0.000 2.569 150 S HA 0.790 5.235 4.470 -0.042 0.000 0.280 150 S C -1.293 173.589 174.600 0.471 0.000 1.111 150 S CA -0.594 57.867 58.200 0.436 0.000 0.887 150 S CB 2.346 65.851 63.200 0.509 0.000 1.095 150 S HN 0.202 nan 8.310 nan 0.000 0.476 151 V N 2.480 122.709 119.914 0.526 0.000 2.444 151 V HA 0.447 4.541 4.120 -0.042 0.000 0.294 151 V C -1.340 175.118 176.094 0.607 0.000 1.022 151 V CA -0.622 61.973 62.300 0.491 0.000 0.850 151 V CB 1.271 33.363 31.823 0.448 0.000 0.992 151 V HN 0.858 nan 8.190 nan 0.000 0.426 152 W N 5.448 126.859 121.300 0.185 0.000 2.351 152 W HA 0.701 5.336 4.660 -0.042 0.000 0.311 152 W C -0.235 176.394 176.519 0.183 0.000 1.168 152 W CA -0.792 56.680 57.345 0.212 0.000 1.200 152 W CB 0.837 30.487 29.460 0.316 0.000 1.221 152 W HN 0.291 nan 8.180 nan 0.000 0.519 153 L N 1.989 123.431 121.223 0.366 0.000 2.333 153 L HA 0.326 4.640 4.340 -0.042 0.000 0.269 153 L C 1.307 178.311 176.870 0.223 0.000 1.010 153 L CA -0.629 54.373 54.840 0.269 0.000 0.818 153 L CB 1.953 44.191 42.059 0.298 0.000 1.306 153 L HN 0.400 nan 8.230 nan 0.000 0.430 154 T N -0.613 114.036 114.554 0.158 0.000 3.023 154 T HA -0.014 4.310 4.350 -0.042 0.000 0.266 154 T C 0.781 175.542 174.700 0.101 0.000 1.093 154 T CA 0.912 63.092 62.100 0.133 0.000 1.129 154 T CB 0.069 68.995 68.868 0.095 0.000 0.899 154 T HN 0.705 nan 8.240 nan 0.000 0.491 155 S N 0.536 116.296 115.700 0.099 0.000 2.726 155 S HA 0.532 4.977 4.470 -0.042 0.000 0.308 155 S C -0.221 174.478 174.600 0.165 0.000 1.115 155 S CA -0.263 57.989 58.200 0.086 0.000 0.965 155 S CB 1.870 65.096 63.200 0.042 0.000 1.145 155 S HN 0.304 nan 8.310 nan 0.000 0.532 156 D N -1.230 119.257 120.400 0.145 0.000 2.503 156 D HA 0.134 4.748 4.640 -0.042 0.000 0.218 156 D C 0.407 176.819 176.300 0.187 0.000 1.183 156 D CA -0.178 53.986 54.000 0.274 0.000 0.827 156 D CB -0.336 40.548 40.800 0.139 0.000 1.034 156 D HN 0.542 nan 8.370 nan 0.000 0.510 157 N N -0.274 118.487 118.700 0.102 0.000 2.081 157 N HA -0.034 4.680 4.740 -0.042 0.000 0.230 157 N C -0.364 175.172 175.510 0.044 0.000 1.351 157 N CA -0.132 52.977 53.050 0.097 0.000 0.840 157 N CB -0.132 38.387 38.487 0.054 0.000 1.189 157 N HN -0.069 nan 8.380 nan 0.000 0.503 158 E N 1.566 121.760 120.200 -0.010 0.000 1.972 158 E HA -0.006 4.318 4.350 -0.042 0.000 0.292 158 E C 0.522 177.036 176.600 -0.143 0.000 1.193 158 E CA -0.018 56.346 56.400 -0.060 0.000 1.228 158 E CB 0.657 30.320 29.700 -0.062 0.000 1.167 158 E HN 0.547 nan 8.360 nan 0.000 0.479 159 E N 2.130 122.239 120.200 -0.151 0.000 2.065 159 E HA -0.301 4.023 4.350 -0.042 0.000 0.201 159 E C 1.701 178.091 176.600 -0.350 0.000 1.016 159 E CA 1.699 57.871 56.400 -0.379 0.000 0.818 159 E CB 0.188 29.739 29.700 -0.248 0.000 0.749 159 E HN 0.479 nan 8.360 nan 0.000 0.453 160 E N -0.862 119.223 120.200 -0.192 0.000 2.051 160 E HA -0.169 4.155 4.350 -0.042 0.000 0.192 160 E C 1.953 178.480 176.600 -0.122 0.000 0.991 160 E CA 1.882 58.199 56.400 -0.138 0.000 0.799 160 E CB -0.006 29.644 29.700 -0.084 0.000 0.748 160 E HN 0.251 nan 8.360 nan 0.000 0.449 161 T N 1.158 115.641 114.554 -0.118 0.000 2.737 161 T HA -0.086 4.239 4.350 -0.042 0.000 0.265 161 T C 1.931 176.568 174.700 -0.104 0.000 1.038 161 T CA 1.244 63.284 62.100 -0.101 0.000 1.144 161 T CB -0.197 68.612 68.868 -0.099 0.000 0.866 161 T HN 0.175 nan 8.240 nan 0.000 0.434 162 I N 1.014 121.486 120.570 -0.164 0.000 2.163 162 I HA -0.167 3.978 4.170 -0.042 0.000 0.243 162 I C 2.330 178.513 176.117 0.109 0.000 1.085 162 I CA 1.038 62.247 61.300 -0.151 0.000 1.347 162 I CB -0.399 37.262 38.000 -0.566 0.000 1.044 162 I HN 0.189 nan 8.210 nan 0.000 0.408 163 L N 0.595 121.783 121.223 -0.058 0.000 2.046 163 L HA -0.186 4.129 4.340 -0.042 0.000 0.208 163 L C 2.907 179.766 176.870 -0.017 0.000 1.077 163 L CA 2.409 57.261 54.840 0.020 0.000 0.747 163 L CB -1.414 40.583 42.059 -0.104 0.000 0.896 163 L HN 0.422 nan 8.230 nan 0.000 0.432 164 S N -0.543 115.141 115.700 -0.026 0.000 2.399 164 S HA -0.143 4.302 4.470 -0.042 0.000 0.231 164 S C 2.004 176.629 174.600 0.041 0.000 1.022 164 S CA 0.821 59.020 58.200 -0.002 0.000 0.983 164 S CB -0.547 62.659 63.200 0.009 0.000 0.803 164 S HN 0.373 nan 8.310 nan 0.000 0.480 165 I N 2.180 122.772 120.570 0.036 0.000 2.202 165 I HA -0.045 4.099 4.170 -0.042 0.000 0.242 165 I C 2.945 179.051 176.117 -0.019 0.000 1.091 165 I CA 1.170 62.516 61.300 0.076 0.000 1.368 165 I CB -1.019 36.942 38.000 -0.066 0.000 1.058 165 I HN 0.487 nan 8.210 nan 0.000 0.410 166 G N 0.647 109.241 108.800 -0.342 0.000 2.440 166 G HA2 -0.231 3.703 3.960 -0.042 0.000 0.218 166 G HA3 -0.231 3.703 3.960 -0.042 0.000 0.218 166 G C 1.792 176.361 174.900 -0.551 0.000 1.154 166 G CA 0.472 44.895 45.100 -1.130 0.000 0.767 166 G HN 0.280 nan 8.290 nan 0.000 0.552 167 R N -0.243 120.084 120.500 -0.288 0.000 2.083 167 R HA -0.077 4.237 4.340 -0.042 0.000 0.237 167 R C 2.655 178.899 176.300 -0.093 0.000 1.137 167 R CA 1.474 57.480 56.100 -0.157 0.000 0.951 167 R CB -0.273 29.978 30.300 -0.081 0.000 0.851 167 R HN 0.223 nan 8.270 nan 0.000 0.434 168 R N 1.405 121.897 120.500 -0.015 0.000 2.096 168 R HA -0.044 4.271 4.340 -0.042 0.000 0.235 168 R C 1.964 178.240 176.300 -0.040 0.000 1.127 168 R CA 1.396 57.503 56.100 0.011 0.000 0.968 168 R CB -0.593 29.793 30.300 0.142 0.000 0.861 168 R HN 0.229 nan 8.270 nan 0.000 0.440 169 I N 0.637 121.201 120.570 -0.010 0.000 2.163 169 I HA -0.322 3.823 4.170 -0.042 0.000 0.243 169 I C 2.104 178.183 176.117 -0.063 0.000 1.085 169 I CA 1.673 62.954 61.300 -0.032 0.000 1.347 169 I CB -0.282 37.707 38.000 -0.017 0.000 1.044 169 I HN 0.202 nan 8.210 nan 0.000 0.408 170 K N 0.549 120.889 120.400 -0.101 0.000 2.057 170 K HA -0.194 4.101 4.320 -0.042 0.000 0.207 170 K C 1.988 178.566 176.600 -0.036 0.000 1.049 170 K CA 1.449 57.693 56.287 -0.072 0.000 0.931 170 K CB -0.188 32.248 32.500 -0.106 0.000 0.714 170 K HN 0.409 nan 8.250 nan 0.000 0.440 171 E N 0.391 120.562 120.200 -0.048 0.000 2.031 171 E HA -0.140 4.184 4.350 -0.042 0.000 0.193 171 E C 2.177 178.763 176.600 -0.023 0.000 0.994 171 E CA 0.916 57.297 56.400 -0.032 0.000 0.800 171 E CB 0.087 29.761 29.700 -0.043 0.000 0.752 171 E HN 0.126 nan 8.360 nan 0.000 0.447 172 R N 0.150 120.614 120.500 -0.060 0.000 2.115 172 R HA -0.058 4.256 4.340 -0.042 0.000 0.230 172 R C 1.970 178.239 176.300 -0.051 0.000 1.111 172 R CA 0.737 56.787 56.100 -0.084 0.000 0.976 172 R CB -0.290 29.906 30.300 -0.174 0.000 0.870 172 R HN 0.157 nan 8.270 nan 0.000 0.445 173 L N 1.056 122.269 121.223 -0.016 0.000 2.591 173 L HA 0.082 4.396 4.340 -0.042 0.000 0.228 173 L C 0.137 177.128 176.870 0.200 0.000 1.133 173 L CA 0.531 55.406 54.840 0.058 0.000 0.880 173 L CB -0.442 41.644 42.059 0.046 0.000 1.033 173 L HN 0.192 nan 8.230 nan 0.000 0.450 174 E N -0.011 120.271 120.200 0.137 0.000 2.320 174 E HA -0.233 4.091 4.350 -0.042 0.000 0.234 174 E C -0.346 176.309 176.600 0.091 0.000 1.183 174 E CA 0.056 56.527 56.400 0.118 0.000 0.713 174 E CB -1.871 27.923 29.700 0.156 0.000 1.226 174 E HN 0.380 nan 8.360 nan 0.000 0.382 175 L N 0.288 121.549 121.223 0.063 0.000 2.350 175 L HA 0.203 4.518 4.340 -0.042 0.000 0.275 175 L C 1.599 178.485 176.870 0.026 0.000 1.099 175 L CA 0.066 54.937 54.840 0.052 0.000 0.808 175 L CB 0.769 42.852 42.059 0.039 0.000 1.149 175 L HN 0.138 nan 8.230 nan 0.000 0.442 176 E N 0.173 120.392 120.200 0.031 0.000 2.256 176 E HA 0.021 4.346 4.350 -0.042 0.000 0.198 176 E C -0.356 176.252 176.600 0.014 0.000 0.908 176 E CA -0.110 56.302 56.400 0.019 0.000 0.915 176 E CB 0.558 30.272 29.700 0.024 0.000 0.890 176 E HN 0.638 nan 8.360 nan 0.000 0.484 177 D N 1.517 121.933 120.400 0.027 0.000 2.357 177 D HA 0.057 4.671 4.640 -0.042 0.000 0.242 177 D C -0.371 175.915 176.300 -0.022 0.000 1.153 177 D CA 0.292 54.308 54.000 0.027 0.000 0.918 177 D CB 0.857 41.696 40.800 0.066 0.000 1.181 177 D HN -0.164 nan 8.370 nan 0.000 0.435 178 T N 1.205 115.720 114.554 -0.065 0.000 2.908 178 T HA 0.251 4.575 4.350 -0.042 0.000 0.301 178 T C 0.640 175.098 174.700 -0.403 0.000 1.019 178 T CA -0.017 61.947 62.100 -0.227 0.000 1.152 178 T CB -0.180 68.518 68.868 -0.283 0.000 0.966 178 T HN 0.238 nan 8.240 nan 0.000 0.540 179 I N 0.267 120.639 120.570 -0.329 0.000 2.577 179 I HA 0.691 4.835 4.170 -0.042 0.000 0.305 179 I C -1.251 174.824 176.117 -0.071 0.000 0.986 179 I CA -1.290 59.910 61.300 -0.166 0.000 1.189 179 I CB 1.252 39.264 38.000 0.021 0.000 1.355 179 I HN 0.420 nan 8.210 nan 0.000 0.476 180 Y N 3.943 124.563 120.300 0.533 0.000 2.376 180 Y HA 0.487 5.012 4.550 -0.042 0.000 0.340 180 Y C -0.833 175.233 175.900 0.276 0.000 0.965 180 Y CA -0.747 57.592 58.100 0.399 0.000 1.078 180 Y CB 1.787 40.356 38.460 0.182 0.000 1.193 180 Y HN 0.498 nan 8.280 nan 0.000 0.452 181 F N 4.233 124.121 119.950 -0.104 0.000 2.385 181 F HA 0.462 4.963 4.527 -0.043 0.000 0.360 181 F C -0.574 175.036 175.800 -0.318 0.000 1.122 181 F CA -0.518 57.125 58.000 -0.596 0.000 1.090 181 F CB 0.643 38.932 39.000 -1.185 0.000 1.150 181 F HN 0.468 nan 8.300 nan 0.000 0.472 182 Q N 8.158 127.432 119.800 -0.876 0.000 2.339 182 Q HA 0.358 4.672 4.340 -0.042 0.000 0.268 182 Q C -2.505 172.999 176.000 -0.826 0.000 1.027 182 Q CA -2.252 53.178 55.803 -0.622 0.000 0.759 182 Q CB 1.782 30.300 28.738 -0.366 0.000 1.244 182 Q HN 0.412 nan 8.270 nan 0.000 0.464 183 P HA -0.081 nan 4.420 nan 0.000 0.269 183 P C 0.772 177.760 177.300 -0.520 0.000 1.215 183 P CA -0.088 62.701 63.100 -0.519 0.000 0.780 183 P CB 0.820 32.328 31.700 -0.319 0.000 0.898 184 V N 1.820 121.419 119.914 -0.525 0.000 2.317 184 V HA -0.311 3.784 4.120 -0.042 0.000 0.251 184 V C 2.347 178.016 176.094 -0.708 0.000 1.065 184 V CA 2.829 64.708 62.300 -0.701 0.000 1.049 184 V CB -1.613 29.850 31.823 -0.600 0.000 0.651 184 V HN 0.743 nan 8.190 nan 0.000 0.450 185 S N 0.243 115.656 115.700 -0.479 0.000 2.374 185 S HA -0.293 4.151 4.470 -0.042 0.000 0.227 185 S C 1.650 176.011 174.600 -0.399 0.000 1.037 185 S CA 1.855 59.815 58.200 -0.400 0.000 1.024 185 S CB -0.648 62.389 63.200 -0.272 0.000 0.861 185 S HN 0.620 nan 8.310 nan 0.000 0.456 186 D N 1.606 121.783 120.400 -0.371 0.000 2.144 186 D HA -0.048 4.567 4.640 -0.042 0.000 0.200 186 D C 2.325 178.416 176.300 -0.347 0.000 0.978 186 D CA 1.149 54.959 54.000 -0.316 0.000 0.833 186 D CB -0.468 40.164 40.800 -0.280 0.000 0.961 186 D HN 0.623 nan 8.370 nan 0.000 0.470 187 Q N 0.319 119.841 119.800 -0.464 0.000 2.050 187 Q HA -0.061 4.254 4.340 -0.042 0.000 0.202 187 Q C 2.284 177.948 176.000 -0.561 0.000 0.980 187 Q CA 0.904 56.444 55.803 -0.438 0.000 0.840 187 Q CB -0.018 28.433 28.738 -0.479 0.000 0.898 187 Q HN 0.253 nan 8.270 nan 0.000 0.424 188 R N 0.421 120.358 120.500 -0.937 0.000 2.091 188 R HA -0.123 4.192 4.340 -0.042 0.000 0.238 188 R C 2.441 178.539 176.300 -0.336 0.000 1.136 188 R CA 1.705 57.329 56.100 -0.794 0.000 0.959 188 R CB -0.314 29.562 30.300 -0.707 0.000 0.856 188 R HN 0.263 nan 8.270 nan 0.000 0.437 189 S N -0.204 115.321 115.700 -0.291 0.000 2.575 189 S HA -0.023 4.421 4.470 -0.042 0.000 0.215 189 S C 0.807 175.324 174.600 -0.137 0.000 0.966 189 S CA -0.374 57.716 58.200 -0.183 0.000 0.911 189 S CB 0.213 63.306 63.200 -0.177 0.000 0.780 189 S HN 0.193 nan 8.310 nan 0.000 0.514 190 Q N 1.911 121.627 119.800 -0.140 0.000 2.311 190 Q HA 0.220 4.535 4.340 -0.042 0.000 0.272 190 Q C -0.868 175.096 176.000 -0.060 0.000 1.012 190 Q CA 0.272 56.017 55.803 -0.097 0.000 0.891 190 Q CB 0.505 29.189 28.738 -0.090 0.000 1.201 190 Q HN 0.274 nan 8.270 nan 0.000 0.391 191 T N 4.736 119.257 114.554 -0.055 0.000 2.806 191 T HA 0.302 4.627 4.350 -0.042 0.000 0.290 191 T C -0.348 174.332 174.700 -0.035 0.000 0.966 191 T CA -0.566 61.509 62.100 -0.041 0.000 1.060 191 T CB 0.575 69.418 68.868 -0.042 0.000 0.927 191 T HN 0.544 nan 8.240 nan 0.000 0.485 192 R N 1.611 122.095 120.500 -0.026 0.000 2.538 192 R HA 0.349 4.663 4.340 -0.042 0.000 0.282 192 R C 1.546 177.826 176.300 -0.033 0.000 1.009 192 R CA 1.000 57.083 56.100 -0.027 0.000 1.063 192 R CB -0.054 30.231 30.300 -0.025 0.000 0.945 192 R HN 1.047 nan 8.270 nan 0.000 0.414 193 G N 0.509 109.287 108.800 -0.037 0.000 2.217 193 G HA2 -0.334 3.601 3.960 -0.042 0.000 0.246 193 G HA3 -0.334 3.601 3.960 -0.042 0.000 0.246 193 G C 0.417 175.294 174.900 -0.038 0.000 0.990 193 G CA 0.082 45.159 45.100 -0.038 0.000 0.627 193 G HN 0.913 nan 8.290 nan 0.000 0.522 194 S N 0.429 116.104 115.700 -0.041 0.000 2.533 194 S HA 0.583 5.028 4.470 -0.042 0.000 0.282 194 S C 0.455 175.026 174.600 -0.049 0.000 1.304 194 S CA 1.421 59.593 58.200 -0.046 0.000 1.063 194 S CB -0.049 63.119 63.200 -0.053 0.000 0.881 194 S HN 1.633 nan 8.310 nan 0.000 0.493 198 T N 2.830 117.078 114.554 -0.509 0.000 2.812 198 T HA 0.936 5.260 4.350 -0.042 0.000 0.294 198 T C -0.271 174.368 174.700 -0.103 0.000 1.159 198 T CA 0.451 62.379 62.100 -0.287 0.000 1.008 198 T CB 1.946 70.749 68.868 -0.108 0.000 1.289 198 T HN 1.647 nan 8.240 nan 0.000 0.514 199 G N 0.704 109.580 108.800 0.127 0.000 2.690 199 G HA2 0.449 4.383 3.960 -0.042 0.000 0.293 199 G HA3 0.449 4.383 3.960 -0.042 0.000 0.293 199 G C 0.209 175.116 174.900 0.012 0.000 1.399 199 G CA -0.375 44.779 45.100 0.090 0.000 0.890 199 G HN 0.820 nan 8.290 nan 0.000 0.485 200 K N -1.011 119.310 120.400 -0.131 0.000 2.113 200 K HA -0.077 4.218 4.320 -0.042 0.000 0.208 200 K C -0.274 176.106 176.600 -0.366 0.000 1.047 200 K CA 1.379 57.476 56.287 -0.318 0.000 0.928 200 K CB -0.185 32.016 32.500 -0.499 0.000 0.716 200 K HN 0.449 nan 8.250 nan 0.000 0.446 201 Y N -0.199 120.171 120.300 0.116 0.000 2.536 201 Y HA 0.441 4.966 4.550 -0.043 0.000 0.347 201 Y C -0.860 175.201 175.900 0.269 0.000 1.000 201 Y CA -1.280 56.904 58.100 0.141 0.000 1.051 201 Y CB 2.173 40.672 38.460 0.064 0.000 1.259 201 Y HN -0.077 nan 8.280 nan 0.000 0.468 202 E N 3.493 123.973 120.200 0.467 0.000 2.308 202 E HA 0.734 5.058 4.350 -0.042 0.000 0.275 202 E C -1.165 175.582 176.600 0.246 0.000 0.890 202 E CA -0.749 55.863 56.400 0.354 0.000 0.754 202 E CB 3.086 32.915 29.700 0.216 0.000 1.207 202 E HN 0.640 nan 8.360 nan 0.000 0.426 203 I N 0.000 120.637 120.570 0.112 0.000 2.984 203 I HA 0.000 4.145 4.170 -0.042 0.000 0.288 203 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 203 I CB 0.000 37.965 38.000 -0.059 0.000 1.214 203 I HN 0.000 nan 8.210 nan 0.000 0.494