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 3byt_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQPDPMPDDL HKSSEFTGTM GNMKYLYDDH YVSATKVKSV DKFLAHDLIY DATA SEQUENCE NISDKKLKNY DKVKTELLNE DLAKKYKDEV VDVYGSNYYV NcYFSSXXXX DATA SEQUENCE TWHGKTcMYG GITKHEGNHF DNGNLQNVLV RVYENKRNTI SFEVQTDKKS DATA SEQUENCE VTAQELDIKA RNFLINKKNL YEFNSSPYET GYIKFIENNG NTFWYDMMPA DATA SEQUENCE PGDKFDQSKY LMMYNDNKTV DSKSVKIEVH LTTKNG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.658 174.600 0.097 0.000 1.055 2 S CA 0.000 58.256 58.200 0.094 0.000 1.107 2 S CB 0.000 63.242 63.200 0.070 0.000 0.593 3 Q N 1.893 121.765 119.800 0.120 0.000 2.320 3 Q HA 0.156 4.455 4.340 -0.069 0.000 0.311 3 Q C -2.408 173.715 176.000 0.205 0.000 1.083 3 Q CA -0.540 55.358 55.803 0.159 0.000 1.001 3 Q CB -0.522 28.296 28.738 0.133 0.000 1.074 3 Q HN 0.170 nan 8.270 nan 0.000 0.379 4 P HA 0.060 nan 4.420 nan 0.000 0.280 4 P C -0.772 176.486 177.300 -0.072 0.000 1.244 4 P CA -0.385 62.735 63.100 0.034 0.000 0.784 4 P CB 0.666 32.367 31.700 0.001 0.000 0.913 5 D N 4.057 124.344 120.400 -0.187 0.000 2.836 5 D HA -0.049 4.549 4.640 -0.069 0.000 0.220 5 D C -1.677 174.307 176.300 -0.527 0.000 1.094 5 D CA 0.414 54.141 54.000 -0.456 0.000 0.820 5 D CB -0.552 40.047 40.800 -0.335 0.000 1.171 5 D HN 0.352 nan 8.370 nan 0.000 0.507 6 P HA 0.325 nan 4.420 nan 0.000 0.281 6 P C -0.557 176.436 177.300 -0.511 0.000 1.264 6 P CA -0.656 61.980 63.100 -0.773 0.000 0.824 6 P CB 1.107 31.948 31.700 -1.432 0.000 1.092 7 M N 0.580 119.986 119.600 -0.324 0.000 2.716 7 M HA 0.307 4.746 4.480 -0.069 0.000 0.307 7 M C -1.614 174.599 176.300 -0.144 0.000 1.223 7 M CA -2.324 52.856 55.300 -0.199 0.000 0.871 7 M CB 2.031 34.553 32.600 -0.130 0.000 1.739 7 M HN 0.107 nan 8.290 nan 0.000 0.475 8 P HA -0.250 nan 4.420 nan 0.000 0.226 8 P C 0.134 177.419 177.300 -0.024 0.000 1.154 8 P CA 1.681 64.759 63.100 -0.036 0.000 0.918 8 P CB 0.037 31.730 31.700 -0.010 0.000 0.790 9 D N -1.848 118.536 120.400 -0.026 0.000 2.324 9 D HA -0.030 4.569 4.640 -0.069 0.000 0.235 9 D C 0.970 177.267 176.300 -0.006 0.000 1.095 9 D CA 0.531 54.530 54.000 -0.001 0.000 0.871 9 D CB -0.259 40.544 40.800 0.005 0.000 0.906 9 D HN 0.251 nan 8.370 nan 0.000 0.522 10 D N -0.496 119.876 120.400 -0.047 0.000 2.380 10 D HA 0.101 4.699 4.640 -0.069 0.000 0.212 10 D C 0.832 177.096 176.300 -0.061 0.000 1.021 10 D CA 0.122 54.089 54.000 -0.056 0.000 0.884 10 D CB 1.465 42.175 40.800 -0.150 0.000 1.001 10 D HN 0.183 nan 8.370 nan 0.000 0.506 11 L N 0.810 121.990 121.223 -0.071 0.000 2.344 11 L HA 0.299 4.597 4.340 -0.069 0.000 0.272 11 L C 0.035 176.932 176.870 0.045 0.000 1.035 11 L CA -0.654 54.157 54.840 -0.048 0.000 0.807 11 L CB 1.591 43.638 42.059 -0.021 0.000 1.237 11 L HN -0.089 nan 8.230 nan 0.000 0.442 12 H N 1.313 120.477 119.070 0.157 0.000 2.683 12 H HA 0.163 4.676 4.556 -0.071 0.000 0.339 12 H C -0.769 174.638 175.328 0.132 0.000 1.081 12 H CA -0.574 55.560 56.048 0.143 0.000 1.432 12 H CB 0.786 30.640 29.762 0.154 0.000 1.462 12 H HN 0.227 nan 8.280 nan 0.000 0.557 13 K N 1.224 121.780 120.400 0.260 0.000 2.240 13 K HA 0.075 4.354 4.320 -0.069 0.000 0.271 13 K C 0.834 177.547 176.600 0.188 0.000 1.018 13 K CA -0.404 55.996 56.287 0.189 0.000 0.874 13 K CB 1.469 34.056 32.500 0.145 0.000 1.098 13 K HN 0.650 nan 8.250 nan 0.000 0.458 14 S N 0.704 116.514 115.700 0.183 0.000 2.442 14 S HA -0.189 4.239 4.470 -0.069 0.000 0.236 14 S C 1.686 176.401 174.600 0.192 0.000 1.007 14 S CA 1.317 59.635 58.200 0.197 0.000 0.965 14 S CB -0.346 62.965 63.200 0.185 0.000 0.773 14 S HN 0.558 nan 8.310 nan 0.000 0.504 15 S N 1.148 116.932 115.700 0.140 0.000 2.515 15 S HA 0.068 4.497 4.470 -0.069 0.000 0.231 15 S C 1.351 176.011 174.600 0.100 0.000 0.987 15 S CA 0.456 58.717 58.200 0.101 0.000 0.936 15 S CB -0.464 62.782 63.200 0.077 0.000 0.766 15 S HN 0.695 nan 8.310 nan 0.000 0.528 16 E N -0.190 120.091 120.200 0.136 0.000 2.479 16 E HA 0.213 4.522 4.350 -0.069 0.000 0.193 16 E C -0.642 176.051 176.600 0.155 0.000 1.049 16 E CA -0.262 56.211 56.400 0.123 0.000 0.870 16 E CB 0.187 29.963 29.700 0.127 0.000 0.944 16 E HN 0.589 nan 8.360 nan 0.000 0.492 17 F N 1.718 121.676 119.950 0.012 0.000 2.404 17 F HA 0.146 4.636 4.527 -0.061 0.000 0.354 17 F C 0.875 176.668 175.800 -0.010 0.000 1.122 17 F CA -0.644 57.350 58.000 -0.008 0.000 1.080 17 F CB 1.181 40.163 39.000 -0.029 0.000 1.131 17 F HN -0.233 nan 8.300 nan 0.000 0.471 18 T N 1.648 115.808 114.554 -0.657 0.000 3.174 18 T HA 0.459 4.767 4.350 -0.069 0.000 0.269 18 T C 0.718 175.011 174.700 -0.679 0.000 1.017 18 T CA 0.085 61.881 62.100 -0.506 0.000 0.899 18 T CB -0.403 68.322 68.868 -0.239 0.000 1.077 18 T HN 0.616 nan 8.240 nan 0.000 0.552 19 G N 0.684 108.657 108.800 -1.378 0.000 2.641 19 G HA2 0.510 4.428 3.960 -0.069 0.000 0.239 19 G HA3 0.510 4.428 3.960 -0.069 0.000 0.239 19 G C -0.787 173.808 174.900 -0.509 0.000 1.402 19 G CA -0.630 43.978 45.100 -0.819 0.000 1.046 19 G HN 0.254 nan 8.290 nan 0.000 0.565 20 T N 1.286 115.763 114.554 -0.129 0.000 2.781 20 T HA 0.172 4.480 4.350 -0.069 0.000 0.305 20 T C 1.153 175.828 174.700 -0.042 0.000 1.001 20 T CA -0.243 61.736 62.100 -0.201 0.000 0.950 20 T CB 1.102 69.799 68.868 -0.285 0.000 0.955 20 T HN 0.345 nan 8.240 nan 0.000 0.471 21 M N 3.241 122.825 119.600 -0.027 0.000 2.629 21 M HA 0.117 4.556 4.480 -0.069 0.000 0.257 21 M C 2.022 178.226 176.300 -0.161 0.000 1.071 21 M CA 0.909 56.185 55.300 -0.041 0.000 1.077 21 M CB -0.473 32.156 32.600 0.048 0.000 1.423 21 M HN 0.656 nan 8.290 nan 0.000 0.508 22 G N -0.273 108.381 108.800 -0.244 0.000 2.559 22 G HA2 -0.182 3.737 3.960 -0.069 0.000 0.216 22 G HA3 -0.182 3.737 3.960 -0.069 0.000 0.216 22 G C 1.333 176.225 174.900 -0.014 0.000 1.126 22 G CA 0.581 45.620 45.100 -0.102 0.000 0.778 22 G HN 0.476 nan 8.290 nan 0.000 0.543 23 N N -0.270 118.390 118.700 -0.066 0.000 2.395 23 N HA 0.038 4.737 4.740 -0.069 0.000 0.175 23 N C 1.914 177.422 175.510 -0.003 0.000 1.029 23 N CA 0.424 53.517 53.050 0.072 0.000 0.897 23 N CB -0.043 38.567 38.487 0.206 0.000 0.991 23 N HN 0.221 nan 8.380 nan 0.000 0.441 24 M N 1.714 121.021 119.600 -0.487 0.000 2.081 24 M HA -0.012 4.426 4.480 -0.069 0.000 0.261 24 M C 1.968 177.988 176.300 -0.467 0.000 1.075 24 M CA 1.559 56.373 55.300 -0.809 0.000 1.133 24 M CB -0.494 31.361 32.600 -1.242 0.000 1.330 24 M HN -0.110 nan 8.290 nan 0.000 0.414 25 K N -1.302 118.876 120.400 -0.370 0.000 2.144 25 K HA -0.293 3.985 4.320 -0.069 0.000 0.209 25 K C 2.127 178.782 176.600 0.091 0.000 1.047 25 K CA 2.154 58.429 56.287 -0.019 0.000 0.927 25 K CB -0.672 31.907 32.500 0.131 0.000 0.716 25 K HN 0.480 nan 8.250 nan 0.000 0.454 26 Y N 1.182 121.472 120.300 -0.017 0.000 2.193 26 Y HA -0.200 4.328 4.550 -0.037 0.000 0.285 26 Y C 1.465 177.298 175.900 -0.112 0.000 1.166 26 Y CA 1.699 59.767 58.100 -0.053 0.000 1.181 26 Y CB -0.056 38.367 38.460 -0.061 0.000 0.976 26 Y HN 0.055 nan 8.280 nan 0.000 0.520 27 L N -1.792 119.325 121.223 -0.177 0.000 2.341 27 L HA -0.086 4.213 4.340 -0.069 0.000 0.214 27 L C 0.867 177.551 176.870 -0.309 0.000 1.115 27 L CA 0.736 55.466 54.840 -0.183 0.000 0.820 27 L CB -0.301 41.648 42.059 -0.185 0.000 0.944 27 L HN 0.164 nan 8.230 nan 0.000 0.452 28 Y N -1.979 118.437 120.300 0.193 0.000 2.557 28 Y HA 0.206 4.795 4.550 0.065 0.000 0.247 28 Y C 0.232 176.288 175.900 0.260 0.000 1.164 28 Y CA -0.928 57.342 58.100 0.283 0.000 1.218 28 Y CB 0.459 39.141 38.460 0.370 0.000 1.210 28 Y HN -0.063 nan 8.280 nan 0.000 0.529 29 D N 1.321 121.885 120.400 0.273 0.000 2.412 29 D HA 0.092 4.690 4.640 -0.069 0.000 0.224 29 D C -0.498 175.917 176.300 0.192 0.000 1.093 29 D CA -0.369 53.765 54.000 0.223 0.000 0.850 29 D CB 0.231 41.138 40.800 0.178 0.000 1.046 29 D HN 0.133 nan 8.370 nan 0.000 0.507 30 D N 2.920 123.464 120.400 0.240 0.000 2.916 30 D HA -0.310 4.289 4.640 -0.069 0.000 0.211 30 D C -1.380 175.049 176.300 0.216 0.000 1.260 30 D CA 1.190 55.352 54.000 0.269 0.000 0.711 30 D CB -0.910 40.007 40.800 0.195 0.000 0.915 30 D HN 0.505 nan 8.370 nan 0.000 0.391 31 H N 1.462 120.614 119.070 0.136 0.000 3.181 31 H HA 0.522 5.068 4.556 -0.018 0.000 0.331 31 H C -1.494 173.843 175.328 0.015 0.000 0.988 31 H CA -0.716 55.271 56.048 -0.101 0.000 1.449 31 H CB 0.383 29.972 29.762 -0.288 0.000 1.749 31 H HN 0.204 nan 8.280 nan 0.000 0.501 32 Y N 1.916 121.892 120.300 -0.540 0.000 2.457 32 Y HA 0.417 4.915 4.550 -0.085 0.000 0.322 32 Y C -2.227 173.389 175.900 -0.474 0.000 1.218 32 Y CA -1.341 56.406 58.100 -0.588 0.000 1.116 32 Y CB -0.120 37.931 38.460 -0.681 0.000 1.335 32 Y HN 0.287 nan 8.280 nan 0.000 0.452 33 V N 3.546 123.227 119.914 -0.389 0.000 2.455 33 V HA 0.496 4.574 4.120 -0.069 0.000 0.273 33 V C 0.114 176.123 176.094 -0.142 0.000 1.045 33 V CA 0.244 62.406 62.300 -0.230 0.000 0.976 33 V CB 0.885 32.561 31.823 -0.244 0.000 0.993 33 V HN 0.800 nan 8.190 nan 0.000 0.475 34 S N 3.760 119.447 115.700 -0.022 0.000 2.513 34 S HA 0.903 5.332 4.470 -0.069 0.000 0.299 34 S C -0.529 174.121 174.600 0.083 0.000 1.087 34 S CA 0.026 58.286 58.200 0.100 0.000 1.012 34 S CB 1.552 64.913 63.200 0.269 0.000 1.044 34 S HN 1.182 nan 8.310 nan 0.000 0.485 35 A N 2.922 125.788 122.820 0.077 0.000 2.547 35 A HA 0.705 4.983 4.320 -0.069 0.000 0.297 35 A C -0.833 176.790 177.584 0.065 0.000 1.056 35 A CA -0.635 51.431 52.037 0.048 0.000 0.688 35 A CB 1.723 20.720 19.000 -0.005 0.000 1.282 35 A HN 0.614 nan 8.150 nan 0.000 0.400 36 T N 1.733 116.329 114.554 0.071 0.000 2.786 36 T HA 0.560 4.869 4.350 -0.069 0.000 0.283 36 T C -0.345 174.332 174.700 -0.038 0.000 0.992 36 T CA -0.238 61.919 62.100 0.096 0.000 0.954 36 T CB 0.657 69.632 68.868 0.178 0.000 0.934 36 T HN 0.944 nan 8.240 nan 0.000 0.440 37 K N 2.157 122.477 120.400 -0.134 0.000 4.854 37 K HA -0.098 4.180 4.320 -0.069 0.000 0.338 37 K C -0.633 175.897 176.600 -0.117 0.000 1.013 37 K CA 0.069 56.158 56.287 -0.329 0.000 1.072 37 K CB -1.475 30.680 32.500 -0.573 0.000 1.642 37 K HN 0.507 nan 8.250 nan 0.000 0.426 38 V N -0.737 119.165 119.914 -0.020 0.000 3.040 38 V HA 0.737 4.816 4.120 -0.069 0.000 0.312 38 V C -0.415 175.804 176.094 0.209 0.000 1.115 38 V CA -0.993 61.359 62.300 0.086 0.000 0.998 38 V CB 2.029 33.919 31.823 0.113 0.000 1.042 38 V HN 0.406 nan 8.190 nan 0.000 0.433 39 K N 1.275 121.803 120.400 0.214 0.000 2.316 39 K HA 0.621 4.900 4.320 -0.069 0.000 0.251 39 K C 0.072 176.685 176.600 0.023 0.000 0.934 39 K CA -0.327 56.058 56.287 0.162 0.000 0.802 39 K CB 2.041 34.579 32.500 0.065 0.000 1.171 39 K HN 1.149 nan 8.250 nan 0.000 0.426 40 S N 2.070 117.666 115.700 -0.174 0.000 2.558 40 S HA -0.014 4.415 4.470 -0.069 0.000 0.293 40 S C 0.925 175.380 174.600 -0.242 0.000 1.292 40 S CA 0.033 57.932 58.200 -0.502 0.000 1.063 40 S CB 0.628 63.611 63.200 -0.362 0.000 0.831 40 S HN 0.529 nan 8.310 nan 0.000 0.499 41 V N 0.883 120.648 119.914 -0.248 0.000 3.379 41 V HA 0.416 4.494 4.120 -0.069 0.000 0.249 41 V C 0.497 176.533 176.094 -0.097 0.000 1.184 41 V CA 1.005 63.233 62.300 -0.119 0.000 1.106 41 V CB -0.214 31.568 31.823 -0.069 0.000 0.826 41 V HN 0.845 nan 8.190 nan 0.000 0.465 42 D N -0.457 119.867 120.400 -0.125 0.000 3.309 42 D HA 0.555 5.153 4.640 -0.069 0.000 0.335 42 D C -1.343 174.902 176.300 -0.093 0.000 1.393 42 D CA -0.257 53.700 54.000 -0.072 0.000 0.963 42 D CB 1.987 42.777 40.800 -0.016 0.000 1.431 42 D HN 0.354 nan 8.370 nan 0.000 0.583 43 K N -0.682 119.696 120.400 -0.037 0.000 2.740 43 K HA 0.329 4.608 4.320 -0.069 0.000 0.279 43 K C -1.715 174.918 176.600 0.055 0.000 1.038 43 K CA -0.513 55.753 56.287 -0.034 0.000 0.887 43 K CB 0.384 32.848 32.500 -0.060 0.000 1.411 43 K HN 0.273 nan 8.250 nan 0.000 0.381 44 F N 2.589 122.484 119.950 -0.093 0.000 2.362 44 F HA 0.505 4.994 4.527 -0.064 0.000 0.264 44 F C -0.539 175.218 175.800 -0.073 0.000 0.905 44 F CA -0.034 57.944 58.000 -0.036 0.000 1.142 44 F CB 0.484 39.500 39.000 0.027 0.000 1.250 44 F HN 0.348 nan 8.300 nan 0.000 0.771 45 L N 0.012 121.192 121.223 -0.073 0.000 2.397 45 L HA 0.469 4.768 4.340 -0.069 0.000 0.266 45 L C 1.615 178.320 176.870 -0.276 0.000 1.040 45 L CA -0.255 54.442 54.840 -0.238 0.000 0.800 45 L CB 0.974 42.910 42.059 -0.205 0.000 1.324 45 L HN 0.240 nan 8.230 nan 0.000 0.469 46 A N 0.004 122.710 122.820 -0.190 0.000 1.892 46 A HA -0.249 4.030 4.320 -0.069 0.000 0.218 46 A C 1.717 179.255 177.584 -0.076 0.000 1.188 46 A CA 2.319 54.307 52.037 -0.081 0.000 0.631 46 A CB -1.146 17.872 19.000 0.031 0.000 0.822 46 A HN 0.955 nan 8.150 nan 0.000 0.447 47 H N -0.434 118.662 119.070 0.044 0.000 2.536 47 H HA 0.409 4.922 4.556 -0.071 0.000 0.276 47 H C -0.318 175.036 175.328 0.043 0.000 1.019 47 H CA -0.032 56.045 56.048 0.049 0.000 1.159 47 H CB -0.610 29.187 29.762 0.059 0.000 1.373 47 H HN 0.621 nan 8.280 nan 0.000 0.584 48 D N 0.050 120.347 120.400 -0.170 0.000 2.374 48 D HA 0.515 5.114 4.640 -0.069 0.000 0.239 48 D C -0.742 175.513 176.300 -0.075 0.000 0.991 48 D CA -0.953 52.992 54.000 -0.093 0.000 0.960 48 D CB 1.773 42.486 40.800 -0.144 0.000 1.284 48 D HN 0.200 nan 8.370 nan 0.000 0.512 49 L N 0.433 121.608 121.223 -0.080 0.000 2.464 49 L HA 0.456 4.755 4.340 -0.069 0.000 0.266 49 L C -0.876 175.877 176.870 -0.195 0.000 0.965 49 L CA -0.920 53.841 54.840 -0.131 0.000 0.833 49 L CB 1.911 43.944 42.059 -0.043 0.000 1.296 49 L HN 0.424 nan 8.230 nan 0.000 0.405 50 I N 2.450 122.838 120.570 -0.304 0.000 2.359 50 I HA 0.388 4.517 4.170 -0.069 0.000 0.294 50 I C -0.944 174.914 176.117 -0.431 0.000 0.987 50 I CA -0.505 60.624 61.300 -0.284 0.000 1.225 50 I CB 1.338 39.225 38.000 -0.188 0.000 1.366 50 I HN 0.403 nan 8.210 nan 0.000 0.466 51 Y N 3.425 123.686 120.300 -0.066 0.000 2.587 51 Y HA 0.337 4.846 4.550 -0.069 0.000 0.337 51 Y C 0.172 176.084 175.900 0.020 0.000 1.065 51 Y CA -1.060 57.029 58.100 -0.019 0.000 1.126 51 Y CB 0.903 39.350 38.460 -0.022 0.000 1.279 51 Y HN 0.401 nan 8.280 nan 0.000 0.489 52 N N 2.159 120.969 118.700 0.182 0.000 2.807 52 N HA 0.316 5.014 4.740 -0.069 0.000 0.259 52 N C -1.355 174.244 175.510 0.148 0.000 1.149 52 N CA 0.134 53.266 53.050 0.136 0.000 1.042 52 N CB -0.241 38.295 38.487 0.082 0.000 1.367 52 N HN 0.430 nan 8.380 nan 0.000 0.516 53 I N 0.616 121.296 120.570 0.183 0.000 2.410 53 I HA 0.254 4.383 4.170 -0.069 0.000 0.286 53 I C -0.147 176.097 176.117 0.212 0.000 1.009 53 I CA -0.579 60.825 61.300 0.174 0.000 1.111 53 I CB 1.437 39.538 38.000 0.168 0.000 1.262 53 I HN 0.101 nan 8.210 nan 0.000 0.443 54 S N 3.909 119.649 115.700 0.066 0.000 2.541 54 S HA 0.137 4.566 4.470 -0.069 0.000 0.283 54 S C -0.218 174.197 174.600 -0.308 0.000 1.196 54 S CA -0.548 57.602 58.200 -0.084 0.000 1.062 54 S CB 1.238 64.405 63.200 -0.054 0.000 1.009 54 S HN 0.573 nan 8.310 nan 0.000 0.502 55 D N 1.938 121.842 120.400 -0.826 0.000 2.570 55 D HA -0.050 4.549 4.640 -0.069 0.000 0.243 55 D C 0.873 176.973 176.300 -0.333 0.000 1.171 55 D CA 0.359 53.777 54.000 -0.971 0.000 0.879 55 D CB 0.599 40.851 40.800 -0.914 0.000 1.143 55 D HN 0.411 nan 8.370 nan 0.000 0.511 56 K N 4.775 125.064 120.400 -0.185 0.000 1.965 56 K HA -0.197 4.082 4.320 -0.069 0.000 0.220 56 K C 1.378 177.931 176.600 -0.078 0.000 1.046 56 K CA 1.788 58.018 56.287 -0.095 0.000 0.974 56 K CB -0.101 32.357 32.500 -0.071 0.000 0.738 56 K HN 0.330 nan 8.250 nan 0.000 0.444 57 K N 0.339 120.701 120.400 -0.064 0.000 1.981 57 K HA -0.089 4.190 4.320 -0.069 0.000 0.227 57 K C 1.522 178.105 176.600 -0.027 0.000 1.030 57 K CA 1.760 58.030 56.287 -0.029 0.000 1.042 57 K CB -0.838 31.658 32.500 -0.006 0.000 0.749 57 K HN 0.080 nan 8.250 nan 0.000 0.445 58 L N 0.140 121.357 121.223 -0.010 0.000 2.859 58 L HA 0.129 4.428 4.340 -0.069 0.000 0.181 58 L C 0.276 177.118 176.870 -0.047 0.000 1.196 58 L CA -0.297 54.538 54.840 -0.009 0.000 1.062 58 L CB 0.048 42.118 42.059 0.019 0.000 1.961 58 L HN 0.118 nan 8.230 nan 0.000 0.507 59 K N 0.549 120.929 120.400 -0.033 0.000 3.135 59 K HA 0.197 4.476 4.320 -0.069 0.000 0.210 59 K C 0.368 176.954 176.600 -0.023 0.000 1.176 59 K CA -0.020 56.234 56.287 -0.056 0.000 1.064 59 K CB 0.068 32.548 32.500 -0.034 0.000 1.009 59 K HN 0.264 nan 8.250 nan 0.000 0.472 60 N N 0.713 119.414 118.700 0.003 0.000 2.398 60 N HA -0.002 4.696 4.740 -0.069 0.000 0.188 60 N C -0.716 175.017 175.510 0.372 0.000 1.122 60 N CA 0.427 53.578 53.050 0.169 0.000 0.866 60 N CB 0.204 38.830 38.487 0.232 0.000 0.970 60 N HN 0.366 nan 8.380 nan 0.000 0.462 61 Y N -3.171 117.231 120.300 0.171 0.000 2.522 61 Y HA 0.343 4.852 4.550 -0.068 0.000 0.326 61 Y C -0.946 175.010 175.900 0.093 0.000 1.198 61 Y CA -1.142 57.051 58.100 0.155 0.000 1.112 61 Y CB 0.473 39.037 38.460 0.173 0.000 1.342 61 Y HN -0.287 nan 8.280 nan 0.000 0.460 62 D N 1.435 121.970 120.400 0.225 0.000 2.474 62 D HA 0.148 4.746 4.640 -0.069 0.000 0.213 62 D C -0.492 175.932 176.300 0.207 0.000 1.120 62 D CA 0.195 54.278 54.000 0.139 0.000 0.836 62 D CB 1.126 41.961 40.800 0.058 0.000 1.019 62 D HN 0.470 nan 8.370 nan 0.000 0.507 63 K N 1.162 121.734 120.400 0.287 0.000 2.427 63 K HA 0.512 4.791 4.320 -0.069 0.000 0.252 63 K C -1.097 175.674 176.600 0.285 0.000 0.931 63 K CA -0.658 55.793 56.287 0.273 0.000 0.793 63 K CB 3.602 36.275 32.500 0.288 0.000 1.211 63 K HN -0.261 nan 8.250 nan 0.000 0.426 64 V N 3.068 123.066 119.914 0.140 0.000 2.350 64 V HA 0.281 4.359 4.120 -0.069 0.000 0.285 64 V C -0.148 175.818 176.094 -0.214 0.000 1.014 64 V CA -0.871 61.387 62.300 -0.070 0.000 0.831 64 V CB 1.287 33.052 31.823 -0.097 0.000 1.000 64 V HN 0.609 nan 8.190 nan 0.000 0.433 65 K N 2.680 122.748 120.400 -0.553 0.000 2.227 65 K HA 0.482 4.761 4.320 -0.069 0.000 0.280 65 K C -0.336 176.024 176.600 -0.399 0.000 1.041 65 K CA -0.145 55.742 56.287 -0.667 0.000 0.905 65 K CB 1.300 33.022 32.500 -1.297 0.000 1.068 65 K HN 0.724 nan 8.250 nan 0.000 0.470 66 T N 3.290 117.710 114.554 -0.224 0.000 2.779 66 T HA 0.246 4.554 4.350 -0.069 0.000 0.280 66 T C -1.037 173.582 174.700 -0.135 0.000 0.987 66 T CA -0.615 61.391 62.100 -0.158 0.000 0.966 66 T CB 0.843 69.683 68.868 -0.046 0.000 0.933 66 T HN 0.613 nan 8.240 nan 0.000 0.442 67 E N 4.264 124.352 120.200 -0.186 0.000 2.175 67 E HA 0.457 4.766 4.350 -0.069 0.000 0.278 67 E C -0.378 176.288 176.600 0.109 0.000 0.969 67 E CA -0.855 55.528 56.400 -0.028 0.000 0.796 67 E CB 1.127 30.741 29.700 -0.144 0.000 1.104 67 E HN 0.392 nan 8.360 nan 0.000 0.395 68 L N 2.285 123.618 121.223 0.184 0.000 2.341 68 L HA 0.273 4.572 4.340 -0.069 0.000 0.267 68 L C 1.047 177.998 176.870 0.135 0.000 1.022 68 L CA -0.526 54.403 54.840 0.148 0.000 0.844 68 L CB -0.034 42.101 42.059 0.127 0.000 1.436 68 L HN 0.535 nan 8.230 nan 0.000 0.483 69 L N 0.616 121.892 121.223 0.088 0.000 2.179 69 L HA 0.018 4.316 4.340 -0.069 0.000 0.208 69 L C 0.316 177.194 176.870 0.013 0.000 1.096 69 L CA 1.298 56.157 54.840 0.031 0.000 0.779 69 L CB -0.401 41.670 42.059 0.020 0.000 0.922 69 L HN 0.999 nan 8.230 nan 0.000 0.443 70 N N -3.741 115.000 118.700 0.069 0.000 3.046 70 N HA 0.096 4.794 4.740 -0.069 0.000 0.243 70 N C 0.218 175.807 175.510 0.131 0.000 1.452 70 N CA -0.218 52.880 53.050 0.080 0.000 0.882 70 N CB 0.365 38.878 38.487 0.044 0.000 1.425 70 N HN -0.004 nan 8.380 nan 0.000 0.517 71 E N 0.140 120.412 120.200 0.121 0.000 2.000 71 E HA -0.281 4.028 4.350 -0.069 0.000 0.199 71 E C 0.151 176.798 176.600 0.077 0.000 1.011 71 E CA 2.507 58.969 56.400 0.103 0.000 0.836 71 E CB -0.366 29.378 29.700 0.073 0.000 0.778 71 E HN 0.712 nan 8.360 nan 0.000 0.462 72 D N 0.863 121.295 120.400 0.053 0.000 2.191 72 D HA -0.241 4.357 4.640 -0.069 0.000 0.195 72 D C 1.869 178.199 176.300 0.051 0.000 1.003 72 D CA 0.894 54.916 54.000 0.036 0.000 0.867 72 D CB -0.251 40.562 40.800 0.021 0.000 0.926 72 D HN 0.139 nan 8.370 nan 0.000 0.450 73 L N 0.759 122.032 121.223 0.083 0.000 2.013 73 L HA -0.161 4.137 4.340 -0.069 0.000 0.212 73 L C 2.310 179.311 176.870 0.219 0.000 1.073 73 L CA 2.028 56.956 54.840 0.147 0.000 0.753 73 L CB -1.384 40.767 42.059 0.154 0.000 0.890 73 L HN 0.136 nan 8.230 nan 0.000 0.432 74 A N -0.689 122.234 122.820 0.171 0.000 1.902 74 A HA -0.189 4.090 4.320 -0.069 0.000 0.217 74 A C 2.163 179.826 177.584 0.132 0.000 1.181 74 A CA 1.363 53.500 52.037 0.166 0.000 0.623 74 A CB -0.320 18.742 19.000 0.103 0.000 0.818 74 A HN 0.362 nan 8.150 nan 0.000 0.443 75 K N 0.159 120.604 120.400 0.074 0.000 2.057 75 K HA -0.154 4.124 4.320 -0.069 0.000 0.207 75 K C 1.881 178.485 176.600 0.006 0.000 1.049 75 K CA 1.205 57.511 56.287 0.031 0.000 0.931 75 K CB -0.491 32.015 32.500 0.010 0.000 0.714 75 K HN 0.351 nan 8.250 nan 0.000 0.440 76 K N 0.704 121.088 120.400 -0.025 0.000 2.148 76 K HA -0.212 4.066 4.320 -0.069 0.000 0.213 76 K C 1.850 178.239 176.600 -0.351 0.000 1.050 76 K CA 1.867 58.032 56.287 -0.204 0.000 0.932 76 K CB -0.182 32.161 32.500 -0.261 0.000 0.717 76 K HN 0.331 nan 8.250 nan 0.000 0.462 77 Y N -0.411 119.909 120.300 0.033 0.000 2.444 77 Y HA 0.162 4.674 4.550 -0.064 0.000 0.252 77 Y C 2.070 177.998 175.900 0.048 0.000 1.091 77 Y CA 0.069 58.200 58.100 0.053 0.000 1.276 77 Y CB 0.068 38.578 38.460 0.082 0.000 1.170 77 Y HN -0.021 nan 8.280 nan 0.000 0.517 78 K N 0.847 121.335 120.400 0.147 0.000 2.066 78 K HA -0.259 4.019 4.320 -0.069 0.000 0.221 78 K C 0.115 176.740 176.600 0.041 0.000 1.056 78 K CA 2.431 58.753 56.287 0.059 0.000 0.950 78 K CB -0.206 32.304 32.500 0.017 0.000 0.726 78 K HN 0.201 nan 8.250 nan 0.000 0.456 79 D N 0.685 121.109 120.400 0.039 0.000 2.738 79 D HA 0.087 4.686 4.640 -0.069 0.000 0.246 79 D C -0.616 175.714 176.300 0.050 0.000 1.270 79 D CA 0.129 54.147 54.000 0.029 0.000 0.833 79 D CB 0.538 41.341 40.800 0.005 0.000 1.040 79 D HN 0.175 nan 8.370 nan 0.000 0.487 80 E N 0.584 120.842 120.200 0.098 0.000 2.179 80 E HA 0.222 4.531 4.350 -0.069 0.000 0.275 80 E C -0.156 176.533 176.600 0.148 0.000 0.945 80 E CA -0.834 55.637 56.400 0.117 0.000 0.792 80 E CB 2.879 32.669 29.700 0.149 0.000 1.125 80 E HN -0.159 nan 8.360 nan 0.000 0.397 81 V N 4.725 124.706 119.914 0.112 0.000 2.377 81 V HA 0.032 4.111 4.120 -0.069 0.000 0.254 81 V C 0.684 176.868 176.094 0.150 0.000 1.060 81 V CA -0.056 62.303 62.300 0.099 0.000 1.068 81 V CB -0.260 31.592 31.823 0.048 0.000 1.113 81 V HN 0.408 nan 8.190 nan 0.000 0.484 82 V N 2.175 122.179 119.914 0.151 0.000 3.345 82 V HA 0.767 4.846 4.120 -0.069 0.000 0.308 82 V C -0.588 175.567 176.094 0.101 0.000 1.168 82 V CA -0.940 61.447 62.300 0.146 0.000 1.024 82 V CB 2.352 34.244 31.823 0.115 0.000 1.211 82 V HN 0.538 nan 8.190 nan 0.000 0.461 83 D N 0.552 121.007 120.400 0.091 0.000 2.502 83 D HA 0.645 5.244 4.640 -0.069 0.000 0.249 83 D C -0.622 175.670 176.300 -0.013 0.000 1.092 83 D CA -0.020 54.033 54.000 0.088 0.000 0.839 83 D CB 1.914 42.847 40.800 0.221 0.000 1.264 83 D HN 0.603 nan 8.370 nan 0.000 0.511 84 V N 2.353 122.229 119.914 -0.063 0.000 2.713 84 V HA 0.576 4.655 4.120 -0.069 0.000 0.307 84 V C -0.721 175.418 176.094 0.075 0.000 1.052 84 V CA -0.753 61.485 62.300 -0.104 0.000 0.967 84 V CB 1.559 33.208 31.823 -0.290 0.000 1.019 84 V HN 0.596 nan 8.190 nan 0.000 0.459 85 Y N 1.420 121.674 120.300 -0.076 0.000 2.243 85 Y HA 0.562 5.073 4.550 -0.065 0.000 0.315 85 Y C -0.248 175.620 175.900 -0.054 0.000 1.286 85 Y CA 0.070 58.160 58.100 -0.017 0.000 1.230 85 Y CB 1.067 39.515 38.460 -0.021 0.000 1.295 85 Y HN 0.995 nan 8.280 nan 0.000 0.401 86 G N 1.812 110.579 108.800 -0.055 0.000 2.606 86 G HA2 0.413 4.331 3.960 -0.069 0.000 0.300 86 G HA3 0.413 4.331 3.960 -0.069 0.000 0.300 86 G C -1.778 173.070 174.900 -0.087 0.000 1.360 86 G CA -0.844 44.252 45.100 -0.006 0.000 0.783 86 G HN 0.506 nan 8.290 nan 0.000 0.484 87 S N -0.504 115.200 115.700 0.007 0.000 2.452 87 S HA 0.454 4.883 4.470 -0.069 0.000 0.284 87 S C 0.379 175.006 174.600 0.045 0.000 1.171 87 S CA -0.638 57.541 58.200 -0.035 0.000 1.064 87 S CB -0.366 62.858 63.200 0.039 0.000 0.967 87 S HN 0.800 nan 8.310 nan 0.000 0.484 88 N N 2.994 121.633 118.700 -0.102 0.000 2.489 88 N HA 0.657 5.355 4.740 -0.069 0.000 0.284 88 N C -0.853 174.795 175.510 0.229 0.000 1.158 88 N CA -0.729 52.298 53.050 -0.038 0.000 0.965 88 N CB 0.726 38.983 38.487 -0.383 0.000 1.195 88 N HN 0.568 nan 8.380 nan 0.000 0.506 89 Y N -2.582 117.641 120.300 -0.129 0.000 2.615 89 Y HA 0.504 4.992 4.550 -0.103 0.000 0.341 89 Y C -1.011 174.722 175.900 -0.278 0.000 1.089 89 Y CA -1.153 56.943 58.100 -0.008 0.000 1.049 89 Y CB 0.908 39.417 38.460 0.083 0.000 1.296 89 Y HN 0.580 nan 8.280 nan 0.000 0.470 90 Y N 0.053 120.321 120.300 -0.052 0.000 2.723 90 Y HA 0.313 4.800 4.550 -0.106 0.000 0.272 90 Y C 0.403 176.270 175.900 -0.054 0.000 1.142 90 Y CA -0.142 57.885 58.100 -0.122 0.000 1.217 90 Y CB 0.404 38.845 38.460 -0.031 0.000 1.391 90 Y HN 0.372 nan 8.280 nan 0.000 0.479 91 V N 3.046 123.101 119.914 0.235 0.000 2.540 91 V HA -0.097 3.981 4.120 -0.069 0.000 0.297 91 V C 1.057 177.285 176.094 0.224 0.000 1.024 91 V CA 0.832 63.235 62.300 0.171 0.000 1.105 91 V CB -0.067 31.829 31.823 0.121 0.000 0.938 91 V HN 0.750 nan 8.190 nan 0.000 0.482 92 N N 1.479 120.272 118.700 0.155 0.000 2.741 92 N HA -0.217 4.482 4.740 -0.069 0.000 0.251 92 N C 0.183 175.729 175.510 0.060 0.000 1.112 92 N CA 0.517 53.677 53.050 0.183 0.000 0.750 92 N CB -0.693 37.911 38.487 0.196 0.000 1.119 92 N HN 0.823 nan 8.380 nan 0.000 0.561 93 c N 2.492 121.052 118.600 -0.068 0.000 2.349 93 c HA 0.536 5.064 4.570 -0.069 0.000 0.348 93 c C 0.061 174.009 174.090 -0.235 0.000 1.223 93 c CA -0.523 55.584 56.329 -0.370 0.000 1.746 93 c CB -1.362 40.810 42.510 -0.563 0.000 2.360 93 c HN 0.286 nan 8.230 nan 0.000 0.533 94 Y N 4.284 124.582 120.300 -0.004 0.000 2.446 94 Y HA 0.816 5.331 4.550 -0.059 0.000 0.345 94 Y C -0.494 175.319 175.900 -0.145 0.000 0.984 94 Y CA -1.906 56.132 58.100 -0.104 0.000 1.058 94 Y CB 0.866 39.255 38.460 -0.119 0.000 1.220 94 Y HN 0.663 nan 8.280 nan 0.000 0.455 95 F N -0.142 119.619 119.950 -0.316 0.000 3.457 95 F HA 0.360 4.842 4.527 -0.075 0.000 0.429 95 F C -1.123 174.549 175.800 -0.213 0.000 1.029 95 F CA -1.392 56.237 58.000 -0.618 0.000 1.385 95 F CB -0.192 38.501 39.000 -0.511 0.000 2.701 95 F HN 0.454 nan 8.300 nan 0.000 0.714 96 S N 0.863 116.575 115.700 0.020 0.000 2.643 96 S HA 0.265 4.693 4.470 -0.069 0.000 0.329 96 S C 0.478 175.265 174.600 0.313 0.000 1.193 96 S CA -0.087 58.238 58.200 0.208 0.000 1.293 96 S CB 0.004 63.353 63.200 0.247 0.000 1.205 96 S HN 0.592 nan 8.310 nan 0.000 0.550 103 W N 1.850 123.128 121.300 -0.036 0.000 3.520 103 W HA -0.231 4.386 4.660 -0.072 0.000 0.305 103 W C 0.961 177.269 176.519 -0.352 0.000 1.150 103 W CA 1.066 58.315 57.345 -0.161 0.000 0.656 103 W CB -3.264 26.113 29.460 -0.139 0.000 2.198 103 W HN 1.235 nan 8.180 nan 0.000 1.417 104 H N -2.329 116.814 119.070 0.122 0.000 1.453 104 H HA -0.208 4.306 4.556 -0.070 0.000 0.090 104 H C 1.946 177.300 175.328 0.045 0.000 1.023 104 H CA 2.068 58.122 56.048 0.011 0.000 1.901 104 H CB -1.461 28.299 29.762 -0.003 0.000 2.257 104 H HN 1.381 nan 8.280 nan 0.000 0.961 105 G N 0.938 109.756 108.800 0.030 0.000 2.326 105 G HA2 -0.260 3.658 3.960 -0.069 0.000 0.286 105 G HA3 -0.260 3.658 3.960 -0.069 0.000 0.286 105 G C -0.229 174.791 174.900 0.199 0.000 1.096 105 G CA 0.534 45.692 45.100 0.098 0.000 1.003 105 G HN 0.903 nan 8.290 nan 0.000 0.503 106 K N -1.075 119.482 120.400 0.262 0.000 2.523 106 K HA 0.806 5.085 4.320 -0.069 0.000 0.257 106 K C -1.182 175.520 176.600 0.170 0.000 0.932 106 K CA -0.690 55.718 56.287 0.201 0.000 0.812 106 K CB 2.273 34.696 32.500 -0.128 0.000 1.326 106 K HN 0.231 nan 8.250 nan 0.000 0.433 107 T N 1.003 115.575 114.554 0.030 0.000 2.901 107 T HA 0.639 4.948 4.350 -0.069 0.000 0.293 107 T C -1.209 173.250 174.700 -0.402 0.000 1.084 107 T CA -0.410 61.438 62.100 -0.420 0.000 1.008 107 T CB 1.090 69.398 68.868 -0.934 0.000 1.170 107 T HN 0.767 nan 8.240 nan 0.000 0.509 108 c N 3.073 121.253 118.600 -0.700 0.000 2.848 108 c HA 0.972 5.500 4.570 -0.069 0.000 0.317 108 c C -0.361 173.471 174.090 -0.430 0.000 1.260 108 c CA -0.791 55.132 56.329 -0.676 0.000 1.656 108 c CB 1.000 42.980 42.510 -0.883 0.000 2.174 108 c HN 1.072 nan 8.230 nan 0.000 0.479 109 M N 0.291 119.781 119.600 -0.183 0.000 2.956 109 M HA 0.576 5.015 4.480 -0.069 0.000 0.272 109 M C -2.375 173.841 176.300 -0.141 0.000 1.132 109 M CA -0.581 54.753 55.300 0.056 0.000 0.805 109 M CB 1.258 33.847 32.600 -0.017 0.000 1.639 109 M HN 0.595 nan 8.290 nan 0.000 0.520 110 Y N 0.379 120.746 120.300 0.112 0.000 2.496 110 Y HA 0.767 5.267 4.550 -0.083 0.000 0.331 110 Y C 1.388 177.323 175.900 0.058 0.000 1.140 110 Y CA 0.745 58.894 58.100 0.082 0.000 1.166 110 Y CB 1.169 39.678 38.460 0.082 0.000 1.249 110 Y HN 1.089 nan 8.280 nan 0.000 0.479 111 G N 1.236 110.148 108.800 0.186 0.000 2.672 111 G HA2 -0.117 3.802 3.960 -0.069 0.000 0.356 111 G HA3 -0.117 3.802 3.960 -0.069 0.000 0.356 111 G C 1.206 176.089 174.900 -0.028 0.000 1.312 111 G CA 1.201 46.332 45.100 0.053 0.000 0.980 111 G HN 2.025 nan 8.290 nan 0.000 0.540 112 G N -1.817 106.943 108.800 -0.066 0.000 2.162 112 G HA2 -0.193 3.725 3.960 -0.069 0.000 0.260 112 G HA3 -0.193 3.725 3.960 -0.069 0.000 0.260 112 G C 0.336 175.157 174.900 -0.133 0.000 0.976 112 G CA 0.739 45.787 45.100 -0.086 0.000 0.655 112 G HN 1.378 nan 8.290 nan 0.000 0.533 113 I N 1.865 122.297 120.570 -0.230 0.000 2.321 113 I HA 0.523 4.651 4.170 -0.069 0.000 0.291 113 I C 0.586 176.502 176.117 -0.334 0.000 0.998 113 I CA -0.096 61.006 61.300 -0.331 0.000 1.227 113 I CB 1.801 39.481 38.000 -0.533 0.000 1.368 113 I HN 0.226 nan 8.210 nan 0.000 0.466 114 T N 3.659 118.137 114.554 -0.127 0.000 2.841 114 T HA 0.425 4.734 4.350 -0.069 0.000 0.283 114 T C -0.340 174.431 174.700 0.118 0.000 1.000 114 T CA -1.083 61.026 62.100 0.014 0.000 0.977 114 T CB 1.426 70.304 68.868 0.016 0.000 0.979 114 T HN 0.450 nan 8.240 nan 0.000 0.446 115 K N 2.815 123.331 120.400 0.195 0.000 2.448 115 K HA 0.057 4.336 4.320 -0.069 0.000 0.278 115 K C 0.793 177.462 176.600 0.116 0.000 1.009 115 K CA -0.271 56.122 56.287 0.178 0.000 0.995 115 K CB 0.579 33.160 32.500 0.135 0.000 0.917 115 K HN 0.795 nan 8.250 nan 0.000 0.481 116 H N 1.953 121.046 119.070 0.038 0.000 2.265 116 H HA -0.088 4.426 4.556 -0.070 0.000 0.305 116 H C 0.468 175.744 175.328 -0.087 0.000 1.054 116 H CA 1.366 57.392 56.048 -0.038 0.000 1.296 116 H CB 0.150 29.873 29.762 -0.064 0.000 1.395 116 H HN 0.650 nan 8.280 nan 0.000 0.502 117 E N 0.624 120.757 120.200 -0.111 0.000 2.437 117 E HA 0.019 4.328 4.350 -0.069 0.000 0.263 117 E C 1.108 177.614 176.600 -0.158 0.000 1.030 117 E CA 1.034 57.341 56.400 -0.156 0.000 0.934 117 E CB 0.219 29.939 29.700 0.032 0.000 0.943 117 E HN 0.850 nan 8.360 nan 0.000 0.444 118 G N 5.117 113.821 108.800 -0.160 0.000 2.498 118 G HA2 -0.412 3.507 3.960 -0.069 0.000 0.229 118 G HA3 -0.412 3.507 3.960 -0.069 0.000 0.229 118 G C 1.177 175.995 174.900 -0.137 0.000 1.156 118 G CA 0.572 45.604 45.100 -0.114 0.000 0.680 118 G HN 0.604 nan 8.290 nan 0.000 0.512 119 N N 1.555 120.174 118.700 -0.135 0.000 2.573 119 N HA 0.015 4.714 4.740 -0.069 0.000 0.187 119 N C 0.676 176.159 175.510 -0.045 0.000 1.107 119 N CA 0.695 53.688 53.050 -0.094 0.000 0.918 119 N CB -0.290 38.189 38.487 -0.014 0.000 0.966 119 N HN 0.756 nan 8.380 nan 0.000 0.448 120 H N -0.668 118.233 119.070 -0.282 0.000 2.502 120 H HA 0.086 4.600 4.556 -0.069 0.000 0.327 120 H C -0.283 174.912 175.328 -0.220 0.000 1.099 120 H CA -0.926 55.000 56.048 -0.203 0.000 1.323 120 H CB 0.575 30.270 29.762 -0.111 0.000 1.450 120 H HN -0.006 nan 8.280 nan 0.000 0.502 121 F N 3.161 123.121 119.950 0.018 0.000 2.569 121 F HA -0.172 4.312 4.527 -0.071 0.000 0.395 121 F C 1.761 177.579 175.800 0.030 0.000 1.028 121 F CA 0.294 58.297 58.000 0.006 0.000 1.158 121 F CB -0.016 38.968 39.000 -0.027 0.000 1.023 121 F HN 0.635 nan 8.300 nan 0.000 0.547 122 D N 2.241 122.733 120.400 0.154 0.000 2.797 122 D HA -0.302 4.297 4.640 -0.069 0.000 0.222 122 D C 1.125 177.491 176.300 0.110 0.000 1.070 122 D CA 1.867 55.930 54.000 0.104 0.000 0.926 122 D CB -0.042 40.804 40.800 0.077 0.000 1.136 122 D HN 0.506 nan 8.370 nan 0.000 0.487 123 N N -0.131 118.631 118.700 0.103 0.000 2.471 123 N HA 0.089 4.787 4.740 -0.069 0.000 0.290 123 N C 1.424 176.982 175.510 0.081 0.000 1.345 123 N CA 0.383 53.480 53.050 0.078 0.000 0.920 123 N CB -0.739 37.782 38.487 0.056 0.000 1.093 123 N HN 0.201 nan 8.380 nan 0.000 0.499 124 G N 0.451 109.285 108.800 0.056 0.000 2.806 124 G HA2 -0.277 3.641 3.960 -0.069 0.000 0.214 124 G HA3 -0.277 3.641 3.960 -0.069 0.000 0.214 124 G C -0.408 174.510 174.900 0.030 0.000 1.331 124 G CA 1.073 46.200 45.100 0.044 0.000 0.807 124 G HN 0.790 nan 8.290 nan 0.000 0.644 125 N N -0.286 118.413 118.700 -0.002 0.000 1.892 125 N HA -0.047 4.652 4.740 -0.069 0.000 0.426 125 N C -0.604 174.825 175.510 -0.135 0.000 1.115 125 N CA 0.628 53.640 53.050 -0.062 0.000 1.288 125 N CB -0.278 38.176 38.487 -0.055 0.000 0.861 125 N HN 0.420 nan 8.380 nan 0.000 0.648 126 L N 0.117 121.216 121.223 -0.208 0.000 2.333 126 L HA 0.482 4.780 4.340 -0.069 0.000 0.269 126 L C 0.318 176.897 176.870 -0.484 0.000 1.010 126 L CA -1.164 53.490 54.840 -0.310 0.000 0.818 126 L CB 1.724 43.685 42.059 -0.164 0.000 1.306 126 L HN 0.506 nan 8.230 nan 0.000 0.430 127 Q N 1.735 121.120 119.800 -0.692 0.000 2.261 127 Q HA 0.274 4.573 4.340 -0.069 0.000 0.252 127 Q C -1.118 174.734 176.000 -0.245 0.000 0.915 127 Q CA 0.023 55.502 55.803 -0.540 0.000 0.915 127 Q CB 1.077 29.409 28.738 -0.677 0.000 1.204 127 Q HN 0.431 nan 8.270 nan 0.000 0.421 128 N N 1.587 120.182 118.700 -0.175 0.000 2.421 128 N HA 0.510 5.208 4.740 -0.069 0.000 0.285 128 N C -1.605 173.850 175.510 -0.092 0.000 1.027 128 N CA -0.410 52.575 53.050 -0.109 0.000 0.918 128 N CB 1.595 40.028 38.487 -0.091 0.000 1.152 128 N HN 0.305 nan 8.380 nan 0.000 0.485 129 V N 2.691 122.555 119.914 -0.085 0.000 2.495 129 V HA 0.400 4.479 4.120 -0.069 0.000 0.298 129 V C -0.372 175.635 176.094 -0.145 0.000 1.031 129 V CA -0.935 61.314 62.300 -0.086 0.000 0.871 129 V CB 1.521 33.313 31.823 -0.050 0.000 0.988 129 V HN 0.480 nan 8.190 nan 0.000 0.432 130 L N 5.951 127.079 121.223 -0.158 0.000 2.326 130 L HA 0.631 4.929 4.340 -0.069 0.000 0.278 130 L C -0.374 176.293 176.870 -0.339 0.000 1.092 130 L CA 0.311 55.010 54.840 -0.234 0.000 0.810 130 L CB 1.497 43.452 42.059 -0.174 0.000 1.153 130 L HN 0.481 nan 8.230 nan 0.000 0.439 131 V N 5.860 125.421 119.914 -0.589 0.000 2.357 131 V HA 0.519 4.598 4.120 -0.069 0.000 0.284 131 V C 0.094 175.812 176.094 -0.627 0.000 1.018 131 V CA -0.657 61.190 62.300 -0.755 0.000 0.841 131 V CB 0.995 31.956 31.823 -1.436 0.000 0.991 131 V HN 0.717 nan 8.190 nan 0.000 0.437 132 R N 3.290 123.562 120.500 -0.380 0.000 2.368 132 R HA 0.749 5.047 4.340 -0.069 0.000 0.302 132 R C -1.197 174.926 176.300 -0.294 0.000 1.002 132 R CA -0.601 55.307 56.100 -0.320 0.000 0.929 132 R CB 2.106 32.278 30.300 -0.214 0.000 1.073 132 R HN 0.499 nan 8.270 nan 0.000 0.464 133 V N 3.829 123.523 119.914 -0.367 0.000 2.540 133 V HA 0.339 4.418 4.120 -0.069 0.000 0.302 133 V C -1.155 174.697 176.094 -0.404 0.000 1.035 133 V CA -0.872 61.277 62.300 -0.252 0.000 0.873 133 V CB 1.455 33.210 31.823 -0.113 0.000 0.992 133 V HN 0.610 nan 8.190 nan 0.000 0.428 134 Y N 2.168 122.264 120.300 -0.341 0.000 2.341 134 Y HA 0.552 5.059 4.550 -0.071 0.000 0.338 134 Y C 0.352 176.113 175.900 -0.231 0.000 0.965 134 Y CA -0.585 57.311 58.100 -0.340 0.000 1.108 134 Y CB 1.908 39.993 38.460 -0.626 0.000 1.180 134 Y HN 0.610 nan 8.280 nan 0.000 0.458 135 E N 2.425 122.605 120.200 -0.032 0.000 2.155 135 E HA 0.267 4.576 4.350 -0.069 0.000 0.264 135 E C -0.648 175.980 176.600 0.047 0.000 0.886 135 E CA -0.676 55.734 56.400 0.017 0.000 0.752 135 E CB 0.743 30.480 29.700 0.062 0.000 1.133 135 E HN 0.694 nan 8.360 nan 0.000 0.414 136 N N 3.698 122.435 118.700 0.061 0.000 2.716 136 N HA -0.330 4.368 4.740 -0.069 0.000 0.250 136 N C -0.176 175.364 175.510 0.051 0.000 1.033 136 N CA 0.928 54.012 53.050 0.058 0.000 0.727 136 N CB -0.521 38.000 38.487 0.057 0.000 0.950 136 N HN 0.675 nan 8.380 nan 0.000 0.541 137 K N -2.601 117.837 120.400 0.064 0.000 3.714 137 K HA -0.225 4.053 4.320 -0.069 0.000 0.437 137 K C 0.210 176.913 176.600 0.172 0.000 0.384 137 K CA 1.187 57.529 56.287 0.091 0.000 1.920 137 K CB -0.642 31.886 32.500 0.047 0.000 0.677 137 K HN 0.297 nan 8.250 nan 0.000 0.463 138 R N 2.765 123.309 120.500 0.073 0.000 2.404 138 R HA 0.057 4.356 4.340 -0.069 0.000 0.315 138 R C -0.488 175.753 176.300 -0.100 0.000 1.032 138 R CA 0.304 56.415 56.100 0.018 0.000 0.992 138 R CB -0.005 30.291 30.300 -0.005 0.000 0.959 138 R HN 0.288 nan 8.270 nan 0.000 0.428 139 N N 2.707 121.232 118.700 -0.292 0.000 2.400 139 N HA -0.065 4.633 4.740 -0.069 0.000 0.278 139 N C 0.616 175.916 175.510 -0.349 0.000 1.247 139 N CA -0.103 52.538 53.050 -0.681 0.000 0.970 139 N CB 0.568 38.521 38.487 -0.891 0.000 1.312 139 N HN 0.551 nan 8.380 nan 0.000 0.488 140 T N 1.127 115.529 114.554 -0.254 0.000 3.086 140 T HA 0.204 4.512 4.350 -0.069 0.000 0.250 140 T C 0.276 174.917 174.700 -0.099 0.000 1.074 140 T CA -0.218 61.805 62.100 -0.128 0.000 0.988 140 T CB -0.048 68.779 68.868 -0.067 0.000 0.988 140 T HN 0.412 nan 8.240 nan 0.000 0.530 141 I N 0.059 120.548 120.570 -0.136 0.000 2.714 141 I HA 0.492 4.620 4.170 -0.069 0.000 0.290 141 I C -1.838 174.226 176.117 -0.088 0.000 1.663 141 I CA -0.648 60.620 61.300 -0.055 0.000 1.011 141 I CB 1.682 39.704 38.000 0.036 0.000 1.462 141 I HN 0.049 nan 8.210 nan 0.000 0.476 142 S N 5.856 121.522 115.700 -0.057 0.000 2.634 142 S HA 0.996 5.425 4.470 -0.069 0.000 0.296 142 S C -1.032 173.579 174.600 0.018 0.000 1.104 142 S CA -0.441 57.693 58.200 -0.110 0.000 0.920 142 S CB 1.840 64.943 63.200 -0.161 0.000 1.111 142 S HN 0.753 nan 8.310 nan 0.000 0.493 143 F N -0.941 118.837 119.950 -0.286 0.000 2.877 143 F HA 0.786 5.269 4.527 -0.073 0.000 0.319 143 F C -1.412 174.211 175.800 -0.295 0.000 1.174 143 F CA -1.064 56.728 58.000 -0.347 0.000 0.903 143 F CB 0.986 39.533 39.000 -0.755 0.000 1.357 143 F HN 0.469 nan 8.300 nan 0.000 0.472 144 E N 0.978 121.209 120.200 0.052 0.000 2.317 144 E HA 0.623 4.932 4.350 -0.069 0.000 0.270 144 E C -1.381 175.282 176.600 0.105 0.000 0.885 144 E CA -1.362 55.007 56.400 -0.051 0.000 0.760 144 E CB 3.237 32.909 29.700 -0.048 0.000 1.227 144 E HN 0.696 nan 8.360 nan 0.000 0.434 145 V N -0.847 119.087 119.914 0.034 0.000 2.994 145 V HA 0.614 4.692 4.120 -0.069 0.000 0.318 145 V C -0.595 175.504 176.094 0.007 0.000 1.085 145 V CA -0.695 61.654 62.300 0.081 0.000 0.998 145 V CB 1.675 33.547 31.823 0.081 0.000 1.063 145 V HN 0.668 nan 8.190 nan 0.000 0.447 146 Q N 0.317 120.111 119.800 -0.009 0.000 2.421 146 Q HA 0.697 4.996 4.340 -0.069 0.000 0.280 146 Q C -0.785 175.165 176.000 -0.084 0.000 1.085 146 Q CA -0.487 55.282 55.803 -0.057 0.000 0.807 146 Q CB 2.611 31.318 28.738 -0.050 0.000 1.405 146 Q HN 0.996 nan 8.270 nan 0.000 0.419 147 T N -0.759 113.732 114.554 -0.106 0.000 2.693 147 T HA 0.358 4.667 4.350 -0.069 0.000 0.278 147 T C -1.250 173.399 174.700 -0.085 0.000 0.994 147 T CA -0.369 61.667 62.100 -0.106 0.000 1.033 147 T CB 0.941 69.754 68.868 -0.093 0.000 1.342 147 T HN 0.802 nan 8.240 nan 0.000 0.538 148 D N -0.189 120.174 120.400 -0.061 0.000 2.594 148 D HA 0.222 4.821 4.640 -0.069 0.000 0.256 148 D C -0.478 175.792 176.300 -0.050 0.000 1.393 148 D CA -0.282 53.705 54.000 -0.022 0.000 0.797 148 D CB 0.069 40.774 40.800 -0.158 0.000 1.110 148 D HN 0.359 nan 8.370 nan 0.000 0.495 149 K N 0.487 120.909 120.400 0.036 0.000 2.324 149 K HA 0.431 4.710 4.320 -0.069 0.000 0.253 149 K C 0.534 177.143 176.600 0.015 0.000 0.932 149 K CA -0.766 55.462 56.287 -0.099 0.000 0.799 149 K CB 2.769 35.226 32.500 -0.072 0.000 1.154 149 K HN -0.290 nan 8.250 nan 0.000 0.425 150 K N 0.431 120.595 120.400 -0.393 0.000 2.026 150 K HA -0.064 4.215 4.320 -0.069 0.000 0.208 150 K C 0.731 177.288 176.600 -0.070 0.000 1.048 150 K CA 1.081 57.123 56.287 -0.408 0.000 0.929 150 K CB 0.078 32.268 32.500 -0.515 0.000 0.713 150 K HN 0.324 nan 8.250 nan 0.000 0.439 151 S N 1.079 116.735 115.700 -0.073 0.000 2.434 151 S HA 0.259 4.687 4.470 -0.069 0.000 0.318 151 S C -1.150 173.439 174.600 -0.019 0.000 1.062 151 S CA -0.675 57.510 58.200 -0.025 0.000 1.116 151 S CB 0.872 64.058 63.200 -0.023 0.000 0.977 151 S HN 0.059 nan 8.310 nan 0.000 0.480 152 V N 6.653 126.557 119.914 -0.016 0.000 2.459 152 V HA 0.584 4.662 4.120 -0.069 0.000 0.295 152 V C 0.372 176.428 176.094 -0.065 0.000 1.029 152 V CA -0.560 61.714 62.300 -0.044 0.000 0.874 152 V CB 1.460 33.255 31.823 -0.047 0.000 0.985 152 V HN 0.994 nan 8.190 nan 0.000 0.438 153 T N 4.641 119.145 114.554 -0.083 0.000 2.939 153 T HA 0.141 4.449 4.350 -0.069 0.000 0.312 153 T C 1.508 176.129 174.700 -0.132 0.000 1.064 153 T CA 0.361 62.399 62.100 -0.104 0.000 1.136 153 T CB 0.732 69.533 68.868 -0.112 0.000 1.035 153 T HN 1.405 nan 8.240 nan 0.000 0.538 154 A N 2.307 125.017 122.820 -0.184 0.000 1.884 154 A HA -0.263 4.015 4.320 -0.069 0.000 0.219 154 A C 2.393 179.958 177.584 -0.031 0.000 1.197 154 A CA 2.413 54.251 52.037 -0.332 0.000 0.637 154 A CB -1.307 17.490 19.000 -0.338 0.000 0.827 154 A HN 1.056 nan 8.150 nan 0.000 0.450 155 Q N -0.510 119.228 119.800 -0.103 0.000 2.007 155 Q HA -0.360 3.939 4.340 -0.069 0.000 0.214 155 Q C 2.088 178.012 176.000 -0.126 0.000 1.031 155 Q CA 2.947 58.498 55.803 -0.419 0.000 0.886 155 Q CB -0.379 27.922 28.738 -0.728 0.000 0.992 155 Q HN 0.797 nan 8.270 nan 0.000 0.415 156 E N -0.418 119.713 120.200 -0.116 0.000 2.065 156 E HA -0.242 4.066 4.350 -0.069 0.000 0.201 156 E C 1.983 178.541 176.600 -0.071 0.000 1.016 156 E CA 1.915 58.212 56.400 -0.172 0.000 0.818 156 E CB -0.281 29.165 29.700 -0.425 0.000 0.749 156 E HN 0.560 nan 8.360 nan 0.000 0.453 157 L N 0.588 121.829 121.223 0.030 0.000 2.376 157 L HA -0.067 4.232 4.340 -0.069 0.000 0.219 157 L C 2.281 179.321 176.870 0.283 0.000 1.133 157 L CA 0.710 55.633 54.840 0.138 0.000 0.816 157 L CB -0.357 41.830 42.059 0.213 0.000 0.933 157 L HN 0.180 nan 8.230 nan 0.000 0.449 158 D N 0.974 121.616 120.400 0.404 0.000 2.144 158 D HA -0.140 4.459 4.640 -0.069 0.000 0.200 158 D C 2.127 178.681 176.300 0.423 0.000 0.978 158 D CA 1.317 55.617 54.000 0.499 0.000 0.833 158 D CB 0.155 41.363 40.800 0.681 0.000 0.961 158 D HN 0.296 nan 8.370 nan 0.000 0.470 159 I N 0.279 121.113 120.570 0.440 0.000 2.233 159 I HA -0.179 3.949 4.170 -0.069 0.000 0.243 159 I C 2.407 178.800 176.117 0.460 0.000 1.093 159 I CA 0.828 62.489 61.300 0.603 0.000 1.380 159 I CB -0.066 38.254 38.000 0.533 0.000 1.067 159 I HN -0.080 nan 8.210 nan 0.000 0.413 160 K N 1.062 121.649 120.400 0.313 0.000 2.103 160 K HA -0.161 4.118 4.320 -0.069 0.000 0.207 160 K C 2.215 179.014 176.600 0.333 0.000 1.048 160 K CA 1.477 57.922 56.287 0.263 0.000 0.930 160 K CB -0.352 32.236 32.500 0.147 0.000 0.716 160 K HN 0.319 nan 8.250 nan 0.000 0.444 161 A N 2.339 125.355 122.820 0.326 0.000 1.841 161 A HA -0.199 4.080 4.320 -0.069 0.000 0.216 161 A C 2.170 179.973 177.584 0.365 0.000 1.199 161 A CA 1.461 53.732 52.037 0.390 0.000 0.621 161 A CB -0.505 18.615 19.000 0.199 0.000 0.835 161 A HN 0.212 nan 8.150 nan 0.000 0.445 162 R N -0.290 120.361 120.500 0.252 0.000 2.091 162 R HA -0.165 4.133 4.340 -0.069 0.000 0.238 162 R C 2.254 178.712 176.300 0.264 0.000 1.136 162 R CA 1.420 57.619 56.100 0.165 0.000 0.959 162 R CB -0.817 29.474 30.300 -0.015 0.000 0.856 162 R HN 0.813 nan 8.270 nan 0.000 0.437 163 N N 0.673 119.585 118.700 0.353 0.000 2.069 163 N HA -0.229 4.469 4.740 -0.069 0.000 0.191 163 N C 1.845 177.478 175.510 0.204 0.000 1.031 163 N CA 1.241 54.476 53.050 0.308 0.000 0.852 163 N CB -0.147 38.527 38.487 0.312 0.000 1.018 163 N HN 0.165 nan 8.380 nan 0.000 0.423 164 F N 1.630 121.586 119.950 0.009 0.000 2.069 164 F HA -0.136 4.345 4.527 -0.075 0.000 0.298 164 F C 2.152 177.820 175.800 -0.221 0.000 1.113 164 F CA 1.229 59.115 58.000 -0.190 0.000 1.214 164 F CB -0.250 38.460 39.000 -0.483 0.000 0.978 164 F HN 0.013 nan 8.300 nan 0.000 0.474 165 L N 0.123 121.507 121.223 0.270 0.000 2.191 165 L HA -0.218 4.081 4.340 -0.069 0.000 0.212 165 L C 2.327 179.205 176.870 0.013 0.000 1.103 165 L CA 0.919 55.838 54.840 0.132 0.000 0.769 165 L CB -0.583 41.537 42.059 0.101 0.000 0.908 165 L HN 0.269 nan 8.230 nan 0.000 0.438 166 I N -0.142 120.446 120.570 0.029 0.000 2.286 166 I HA -0.305 3.823 4.170 -0.069 0.000 0.248 166 I C 1.925 178.050 176.117 0.014 0.000 1.115 166 I CA 1.580 62.911 61.300 0.051 0.000 1.392 166 I CB -0.265 37.837 38.000 0.170 0.000 1.065 166 I HN 0.344 nan 8.210 nan 0.000 0.418 167 N N 0.417 119.082 118.700 -0.057 0.000 2.182 167 N HA -0.152 4.546 4.740 -0.069 0.000 0.186 167 N C 1.793 177.193 175.510 -0.183 0.000 1.036 167 N CA 0.769 53.742 53.050 -0.128 0.000 0.850 167 N CB -0.029 38.340 38.487 -0.196 0.000 1.010 167 N HN 0.029 nan 8.380 nan 0.000 0.432 168 K N 0.663 120.870 120.400 -0.321 0.000 2.217 168 K HA 0.088 4.366 4.320 -0.069 0.000 0.202 168 K C 0.597 177.153 176.600 -0.072 0.000 1.051 168 K CA 1.224 57.345 56.287 -0.277 0.000 0.952 168 K CB 0.433 32.631 32.500 -0.503 0.000 0.736 168 K HN -0.079 nan 8.250 nan 0.000 0.453 169 K N 0.016 120.411 120.400 -0.008 0.000 2.483 169 K HA 0.189 4.467 4.320 -0.069 0.000 0.206 169 K C -0.734 175.929 176.600 0.105 0.000 1.086 169 K CA 0.026 56.363 56.287 0.082 0.000 1.052 169 K CB 0.379 32.970 32.500 0.151 0.000 0.904 169 K HN 0.264 nan 8.250 nan 0.000 0.557 170 N N 1.888 120.617 118.700 0.049 0.000 2.727 170 N HA -0.222 4.477 4.740 -0.069 0.000 0.249 170 N C 0.894 176.454 175.510 0.083 0.000 1.048 170 N CA 0.214 53.297 53.050 0.055 0.000 0.714 170 N CB -0.813 37.694 38.487 0.034 0.000 0.959 170 N HN 0.058 nan 8.380 nan 0.000 0.544 171 L N -0.111 121.137 121.223 0.042 0.000 2.034 171 L HA -0.150 4.149 4.340 -0.069 0.000 0.217 171 L C 0.290 177.022 176.870 -0.228 0.000 1.077 171 L CA 2.019 56.797 54.840 -0.102 0.000 0.769 171 L CB -0.268 41.533 42.059 -0.430 0.000 0.890 171 L HN 0.297 nan 8.230 nan 0.000 0.435 172 Y N -0.761 119.617 120.300 0.131 0.000 2.468 172 Y HA 0.582 5.127 4.550 -0.007 0.000 0.342 172 Y C 0.404 176.358 175.900 0.090 0.000 1.021 172 Y CA -1.110 57.047 58.100 0.094 0.000 1.079 172 Y CB 1.360 39.866 38.460 0.076 0.000 1.226 172 Y HN 0.065 nan 8.280 nan 0.000 0.460 173 E N 0.833 121.189 120.200 0.260 0.000 2.431 173 E HA 0.191 4.500 4.350 -0.069 0.000 0.268 173 E C -0.201 176.510 176.600 0.184 0.000 0.953 173 E CA -0.801 55.717 56.400 0.196 0.000 0.810 173 E CB 1.605 31.393 29.700 0.148 0.000 1.369 173 E HN 0.607 nan 8.360 nan 0.000 0.440 174 F N 1.305 121.310 119.950 0.093 0.000 2.128 174 F HA -0.092 4.393 4.527 -0.070 0.000 0.295 174 F C 1.800 177.646 175.800 0.078 0.000 1.100 174 F CA 1.870 59.917 58.000 0.079 0.000 1.260 174 F CB 0.057 39.092 39.000 0.059 0.000 1.009 174 F HN 0.365 nan 8.300 nan 0.000 0.476 175 N N -1.196 117.569 118.700 0.107 0.000 2.258 175 N HA 0.045 4.743 4.740 -0.069 0.000 0.183 175 N C 0.717 176.229 175.510 0.003 0.000 1.029 175 N CA 1.012 54.060 53.050 -0.004 0.000 0.857 175 N CB 0.219 38.790 38.487 0.139 0.000 1.008 175 N HN 0.259 nan 8.380 nan 0.000 0.433 176 S N -2.413 113.328 115.700 0.068 0.000 3.331 176 S HA 0.648 5.077 4.470 -0.069 0.000 0.316 176 S C -1.469 173.206 174.600 0.125 0.000 1.104 176 S CA -0.700 57.559 58.200 0.098 0.000 0.977 176 S CB 0.803 64.048 63.200 0.076 0.000 1.370 176 S HN 0.084 nan 8.310 nan 0.000 0.731 177 S N 0.178 115.948 115.700 0.116 0.000 2.569 177 S HA 0.607 5.036 4.470 -0.069 0.000 0.280 177 S C -2.341 172.263 174.600 0.006 0.000 1.111 177 S CA -1.345 56.924 58.200 0.115 0.000 0.887 177 S CB 1.315 64.636 63.200 0.201 0.000 1.095 177 S HN 0.380 nan 8.310 nan 0.000 0.476 178 P HA 0.021 nan 4.420 nan 0.000 0.218 178 P C -0.694 176.272 177.300 -0.556 0.000 1.149 178 P CA 1.161 63.993 63.100 -0.445 0.000 0.817 178 P CB -0.043 31.230 31.700 -0.712 0.000 0.785 179 Y N -0.909 119.405 120.300 0.023 0.000 2.310 179 Y HA 0.186 4.691 4.550 -0.074 0.000 0.326 179 Y C 1.910 177.844 175.900 0.057 0.000 1.151 179 Y CA -0.615 57.503 58.100 0.031 0.000 1.195 179 Y CB 0.823 39.292 38.460 0.014 0.000 1.210 179 Y HN -0.201 nan 8.280 nan 0.000 0.483 180 E N 1.225 121.542 120.200 0.196 0.000 2.051 180 E HA -0.048 4.260 4.350 -0.069 0.000 0.189 180 E C 0.204 176.913 176.600 0.182 0.000 0.979 180 E CA 1.256 57.751 56.400 0.159 0.000 0.803 180 E CB 0.176 29.947 29.700 0.119 0.000 0.761 180 E HN 0.728 nan 8.360 nan 0.000 0.451 181 T N -2.994 111.669 114.554 0.182 0.000 2.907 181 T HA 0.812 5.121 4.350 -0.069 0.000 0.290 181 T C 0.008 174.790 174.700 0.138 0.000 1.066 181 T CA -0.599 61.602 62.100 0.169 0.000 1.012 181 T CB 1.918 70.872 68.868 0.144 0.000 1.184 181 T HN 0.168 nan 8.240 nan 0.000 0.522 182 G N 0.705 109.597 108.800 0.153 0.000 2.750 182 G HA2 0.585 4.504 3.960 -0.069 0.000 0.298 182 G HA3 0.585 4.504 3.960 -0.069 0.000 0.298 182 G C -1.757 173.267 174.900 0.207 0.000 1.412 182 G CA -0.936 44.209 45.100 0.075 0.000 1.078 182 G HN 1.192 nan 8.290 nan 0.000 0.573 183 Y N 0.177 120.514 120.300 0.063 0.000 2.609 183 Y HA 0.819 5.326 4.550 -0.072 0.000 0.336 183 Y C -1.519 174.423 175.900 0.069 0.000 1.129 183 Y CA -1.924 56.257 58.100 0.136 0.000 1.040 183 Y CB 1.834 40.379 38.460 0.141 0.000 1.310 183 Y HN 0.675 nan 8.280 nan 0.000 0.460 184 I N 3.216 123.968 120.570 0.303 0.000 2.439 184 I HA 0.457 4.586 4.170 -0.069 0.000 0.283 184 I C -1.319 174.770 176.117 -0.048 0.000 1.023 184 I CA -0.754 60.549 61.300 0.006 0.000 1.100 184 I CB 1.041 39.028 38.000 -0.023 0.000 1.238 184 I HN 0.797 nan 8.210 nan 0.000 0.445 185 K N 7.174 127.474 120.400 -0.167 0.000 2.183 185 K HA 0.471 4.750 4.320 -0.069 0.000 0.274 185 K C -1.737 174.516 176.600 -0.578 0.000 1.009 185 K CA -0.435 55.730 56.287 -0.203 0.000 0.888 185 K CB 0.906 33.384 32.500 -0.037 0.000 1.078 185 K HN 0.476 nan 8.250 nan 0.000 0.459 186 F N 4.636 124.302 119.950 -0.474 0.000 2.443 186 F HA 0.470 4.951 4.527 -0.077 0.000 0.335 186 F C -0.123 175.363 175.800 -0.522 0.000 1.104 186 F CA -0.854 56.791 58.000 -0.592 0.000 1.013 186 F CB 1.252 39.647 39.000 -1.009 0.000 1.136 186 F HN 0.257 nan 8.300 nan 0.000 0.470 187 I N 2.146 122.642 120.570 -0.122 0.000 2.447 187 I HA 0.308 4.437 4.170 -0.069 0.000 0.287 187 I C -0.640 175.467 176.117 -0.017 0.000 1.023 187 I CA -0.485 60.771 61.300 -0.074 0.000 1.083 187 I CB 1.847 39.814 38.000 -0.055 0.000 1.245 187 I HN 0.554 nan 8.210 nan 0.000 0.434 188 E N 3.641 123.847 120.200 0.010 0.000 2.242 188 E HA 0.183 4.492 4.350 -0.069 0.000 0.275 188 E C 0.539 177.157 176.600 0.029 0.000 1.002 188 E CA -0.506 55.918 56.400 0.040 0.000 0.841 188 E CB 1.138 30.886 29.700 0.080 0.000 1.109 188 E HN 0.680 nan 8.360 nan 0.000 0.394 189 N N 2.723 121.439 118.700 0.027 0.000 2.089 189 N HA -0.369 4.330 4.740 -0.069 0.000 0.198 189 N C 1.113 176.635 175.510 0.021 0.000 1.017 189 N CA 2.081 55.143 53.050 0.020 0.000 0.880 189 N CB -0.676 37.823 38.487 0.020 0.000 1.042 189 N HN 0.583 nan 8.380 nan 0.000 0.446 190 N N 0.341 119.057 118.700 0.028 0.000 2.651 190 N HA -0.076 4.623 4.740 -0.069 0.000 0.193 190 N C 1.322 176.849 175.510 0.028 0.000 1.149 190 N CA 1.277 54.344 53.050 0.027 0.000 0.933 190 N CB -0.886 37.622 38.487 0.035 0.000 0.974 190 N HN 0.649 nan 8.380 nan 0.000 0.448 191 G N 0.007 108.823 108.800 0.026 0.000 2.189 191 G HA2 -0.392 3.527 3.960 -0.069 0.000 0.267 191 G HA3 -0.392 3.527 3.960 -0.069 0.000 0.267 191 G C 0.088 175.009 174.900 0.035 0.000 0.975 191 G CA 0.422 45.536 45.100 0.023 0.000 0.644 191 G HN 0.749 nan 8.290 nan 0.000 0.537 192 N N 1.226 119.960 118.700 0.057 0.000 2.458 192 N HA 0.470 5.169 4.740 -0.069 0.000 0.258 192 N C 0.353 175.918 175.510 0.091 0.000 1.219 192 N CA 1.250 54.357 53.050 0.095 0.000 0.902 192 N CB 0.572 39.141 38.487 0.137 0.000 1.076 192 N HN 0.713 nan 8.380 nan 0.000 0.455 193 T N 0.160 114.780 114.554 0.110 0.000 2.916 193 T HA 0.718 5.026 4.350 -0.069 0.000 0.305 193 T C -0.864 173.919 174.700 0.139 0.000 1.119 193 T CA -0.887 61.225 62.100 0.019 0.000 1.008 193 T CB 0.451 69.315 68.868 -0.007 0.000 1.129 193 T HN 0.363 nan 8.240 nan 0.000 0.480 194 F N -0.144 119.849 119.950 0.073 0.000 2.619 194 F HA 0.865 5.348 4.527 -0.073 0.000 0.308 194 F C -1.211 174.586 175.800 -0.004 0.000 1.097 194 F CA -1.557 56.429 58.000 -0.022 0.000 0.953 194 F CB 1.394 40.328 39.000 -0.110 0.000 1.287 194 F HN 0.908 nan 8.300 nan 0.000 0.446 195 W N 1.651 122.943 121.300 -0.014 0.000 2.844 195 W HA 0.699 5.316 4.660 -0.071 0.000 0.340 195 W C -2.542 174.002 176.519 0.042 0.000 1.093 195 W CA -1.859 55.431 57.345 -0.090 0.000 1.212 195 W CB 0.616 29.988 29.460 -0.145 0.000 1.422 195 W HN 0.710 nan 8.180 nan 0.000 0.515 196 Y N 1.725 122.196 120.300 0.285 0.000 2.352 196 Y HA 0.103 4.615 4.550 -0.063 0.000 0.339 196 Y C 0.608 176.734 175.900 0.376 0.000 0.992 196 Y CA -1.100 57.058 58.100 0.096 0.000 1.100 196 Y CB 1.621 40.198 38.460 0.195 0.000 1.192 196 Y HN 0.290 nan 8.280 nan 0.000 0.458 197 D N 3.593 124.257 120.400 0.440 0.000 2.401 197 D HA 0.038 4.636 4.640 -0.069 0.000 0.254 197 D C 0.390 176.996 176.300 0.510 0.000 1.192 197 D CA 0.474 54.773 54.000 0.498 0.000 0.885 197 D CB 0.971 41.969 40.800 0.331 0.000 1.147 197 D HN 0.630 nan 8.370 nan 0.000 0.478 198 M N 2.853 122.727 119.600 0.457 0.000 2.618 198 M HA 0.038 4.476 4.480 -0.069 0.000 0.240 198 M C 0.140 176.665 176.300 0.374 0.000 1.123 198 M CA 0.527 56.077 55.300 0.416 0.000 1.060 198 M CB 0.213 32.973 32.600 0.267 0.000 1.535 198 M HN 0.216 nan 8.290 nan 0.000 0.507 199 M N 0.709 120.536 119.600 0.378 0.000 2.662 199 M HA 0.526 4.964 4.480 -0.069 0.000 0.310 199 M C -2.534 173.875 176.300 0.182 0.000 1.204 199 M CA -2.288 53.148 55.300 0.227 0.000 0.891 199 M CB 1.751 34.514 32.600 0.273 0.000 1.732 199 M HN -0.250 nan 8.290 nan 0.000 0.467 200 P HA 0.391 nan 4.420 nan 0.000 0.284 200 P C -0.946 176.055 177.300 -0.499 0.000 1.258 200 P CA -0.398 62.486 63.100 -0.359 0.000 0.824 200 P CB 0.876 32.002 31.700 -0.957 0.000 1.038 201 A N 3.743 126.264 122.820 -0.498 0.000 2.429 201 A HA 0.366 4.645 4.320 -0.069 0.000 0.242 201 A C -2.009 175.498 177.584 -0.128 0.000 1.088 201 A CA -0.877 50.796 52.037 -0.607 0.000 0.784 201 A CB -1.763 17.084 19.000 -0.254 0.000 1.038 201 A HN 0.441 nan 8.150 nan 0.000 0.501 202 P HA 0.472 nan 4.420 nan 0.000 0.270 202 P C 0.442 177.841 177.300 0.165 0.000 1.223 202 P CA 1.264 64.438 63.100 0.122 0.000 0.785 202 P CB 0.588 32.347 31.700 0.099 0.000 0.923 203 G N 1.236 110.132 108.800 0.160 0.000 2.371 203 G HA2 0.086 4.005 3.960 -0.069 0.000 0.663 203 G HA3 0.086 4.005 3.960 -0.069 0.000 0.663 203 G C -1.025 173.888 174.900 0.022 0.000 1.311 203 G CA -0.117 45.042 45.100 0.098 0.000 0.985 203 G HN 0.579 nan 8.290 nan 0.000 0.566 204 D N -0.315 120.070 120.400 -0.025 0.000 2.559 204 D HA 0.364 4.963 4.640 -0.069 0.000 0.234 204 D C 0.380 176.657 176.300 -0.038 0.000 1.226 204 D CA 0.093 54.004 54.000 -0.148 0.000 0.830 204 D CB 0.188 40.925 40.800 -0.105 0.000 1.028 204 D HN 0.602 nan 8.370 nan 0.000 0.492 205 K N -0.393 120.094 120.400 0.146 0.000 2.551 205 K HA 0.497 4.775 4.320 -0.069 0.000 0.269 205 K C -1.858 174.992 176.600 0.417 0.000 0.949 205 K CA -0.870 55.554 56.287 0.228 0.000 0.849 205 K CB 2.164 34.737 32.500 0.121 0.000 1.411 205 K HN -0.042 nan 8.250 nan 0.000 0.432 206 F N 2.261 122.318 119.950 0.179 0.000 2.539 206 F HA 0.323 4.754 4.527 -0.159 0.000 0.328 206 F C -1.305 174.499 175.800 0.008 0.000 1.148 206 F CA -1.246 56.778 58.000 0.039 0.000 0.940 206 F CB 1.274 40.247 39.000 -0.044 0.000 1.194 206 F HN 0.414 nan 8.300 nan 0.000 0.438 207 D N 5.138 125.207 120.400 -0.550 0.000 2.359 207 D HA 0.181 4.779 4.640 -0.069 0.000 0.230 207 D C 0.591 176.406 176.300 -0.809 0.000 1.118 207 D CA 0.118 53.839 54.000 -0.466 0.000 0.844 207 D CB 1.531 42.179 40.800 -0.252 0.000 1.059 207 D HN 0.793 nan 8.370 nan 0.000 0.493 208 Q N 1.627 121.012 119.800 -0.691 0.000 2.167 208 Q HA -0.104 4.195 4.340 -0.069 0.000 0.202 208 Q C 1.685 177.396 176.000 -0.482 0.000 0.970 208 Q CA 0.770 56.228 55.803 -0.574 0.000 0.855 208 Q CB 0.211 28.867 28.738 -0.136 0.000 0.911 208 Q HN 0.404 nan 8.270 nan 0.000 0.438 209 S N 0.551 115.940 115.700 -0.517 0.000 2.368 209 S HA -0.171 4.257 4.470 -0.069 0.000 0.224 209 S C 1.846 176.162 174.600 -0.473 0.000 1.029 209 S CA 1.376 59.132 58.200 -0.740 0.000 0.988 209 S CB 0.020 62.998 63.200 -0.369 0.000 0.838 209 S HN 0.273 nan 8.310 nan 0.000 0.462 210 K N -0.778 119.410 120.400 -0.354 0.000 2.007 210 K HA -0.116 4.163 4.320 -0.069 0.000 0.206 210 K C 2.073 178.461 176.600 -0.353 0.000 1.047 210 K CA 1.370 57.471 56.287 -0.311 0.000 0.937 210 K CB -0.601 31.780 32.500 -0.198 0.000 0.718 210 K HN 0.447 nan 8.250 nan 0.000 0.438 211 Y N 1.734 121.783 120.300 -0.418 0.000 2.102 211 Y HA -0.259 4.264 4.550 -0.045 0.000 0.280 211 Y C 1.707 177.333 175.900 -0.457 0.000 1.178 211 Y CA 1.967 59.874 58.100 -0.322 0.000 1.146 211 Y CB -0.174 38.191 38.460 -0.159 0.000 0.968 211 Y HN 0.061 nan 8.280 nan 0.000 0.504 212 L N -0.095 120.911 121.223 -0.361 0.000 2.456 212 L HA -0.193 4.106 4.340 -0.069 0.000 0.224 212 L C 2.455 178.750 176.870 -0.959 0.000 1.148 212 L CA 0.997 55.525 54.840 -0.521 0.000 0.825 212 L CB -0.454 41.523 42.059 -0.138 0.000 0.937 212 L HN 0.423 nan 8.230 nan 0.000 0.450 213 M N 0.552 119.426 119.600 -1.209 0.000 2.446 213 M HA -0.215 4.224 4.480 -0.069 0.000 0.263 213 M C 2.269 178.122 176.300 -0.744 0.000 1.066 213 M CA 1.358 55.815 55.300 -1.406 0.000 1.087 213 M CB -0.038 32.043 32.600 -0.866 0.000 1.406 213 M HN 0.352 nan 8.290 nan 0.000 0.459 214 M N -1.662 117.480 119.600 -0.762 0.000 2.435 214 M HA -0.168 4.270 4.480 -0.069 0.000 0.262 214 M C 0.517 176.545 176.300 -0.453 0.000 1.065 214 M CA 1.624 56.532 55.300 -0.654 0.000 1.076 214 M CB -1.059 31.021 32.600 -0.868 0.000 1.403 214 M HN 0.242 nan 8.290 nan 0.000 0.454 215 Y N 0.532 120.630 120.300 -0.336 0.000 2.470 215 Y HA 0.202 4.693 4.550 -0.097 0.000 0.284 215 Y C 1.767 177.624 175.900 -0.072 0.000 1.188 215 Y CA -0.515 57.479 58.100 -0.176 0.000 1.269 215 Y CB -0.653 37.760 38.460 -0.078 0.000 1.094 215 Y HN 0.462 nan 8.280 nan 0.000 0.518 216 N N 1.158 119.881 118.700 0.037 0.000 2.084 216 N HA -0.199 4.499 4.740 -0.069 0.000 0.190 216 N C 1.422 176.958 175.510 0.043 0.000 1.030 216 N CA 1.444 54.536 53.050 0.071 0.000 0.849 216 N CB -0.043 38.436 38.487 -0.013 0.000 1.012 216 N HN 0.463 nan 8.380 nan 0.000 0.423 217 D N 0.191 120.588 120.400 -0.006 0.000 2.351 217 D HA -0.189 4.410 4.640 -0.069 0.000 0.216 217 D C 0.434 176.727 176.300 -0.011 0.000 0.968 217 D CA 0.583 54.570 54.000 -0.023 0.000 0.899 217 D CB -0.870 39.886 40.800 -0.073 0.000 0.907 217 D HN 0.192 nan 8.370 nan 0.000 0.514 218 N N -0.502 118.197 118.700 -0.002 0.000 2.693 218 N HA -0.223 4.476 4.740 -0.069 0.000 0.249 218 N C -0.717 174.764 175.510 -0.048 0.000 1.119 218 N CA 0.702 53.733 53.050 -0.032 0.000 0.717 218 N CB -0.710 37.747 38.487 -0.049 0.000 1.071 218 N HN 0.105 nan 8.380 nan 0.000 0.555 219 K N 0.731 121.083 120.400 -0.080 0.000 2.543 219 K HA -0.051 4.227 4.320 -0.069 0.000 0.279 219 K C 0.372 176.901 176.600 -0.118 0.000 1.001 219 K CA 1.172 57.367 56.287 -0.153 0.000 1.088 219 K CB -0.134 32.188 32.500 -0.296 0.000 0.863 219 K HN 0.447 nan 8.250 nan 0.000 0.488 220 T N -0.529 113.972 114.554 -0.088 0.000 2.930 220 T HA 0.708 5.017 4.350 -0.069 0.000 0.290 220 T C -0.302 174.379 174.700 -0.032 0.000 1.052 220 T CA -0.832 61.234 62.100 -0.058 0.000 1.017 220 T CB 1.702 70.558 68.868 -0.021 0.000 1.137 220 T HN 0.315 nan 8.240 nan 0.000 0.511 221 V N -0.564 119.340 119.914 -0.016 0.000 2.808 221 V HA 0.596 4.674 4.120 -0.069 0.000 0.308 221 V C -0.986 175.124 176.094 0.028 0.000 1.099 221 V CA -1.069 61.246 62.300 0.025 0.000 0.920 221 V CB 1.796 33.641 31.823 0.036 0.000 1.014 221 V HN 1.026 nan 8.190 nan 0.000 0.425 222 D N 3.916 124.340 120.400 0.040 0.000 2.346 222 D HA 0.153 4.752 4.640 -0.069 0.000 0.267 222 D C 1.518 177.855 176.300 0.062 0.000 1.320 222 D CA 1.004 55.029 54.000 0.042 0.000 0.951 222 D CB 1.472 42.295 40.800 0.038 0.000 1.079 222 D HN 0.956 nan 8.370 nan 0.000 0.509 223 S N 4.716 120.464 115.700 0.081 0.000 2.369 223 S HA -0.379 4.050 4.470 -0.069 0.000 0.225 223 S C 1.804 176.452 174.600 0.081 0.000 1.043 223 S CA 1.712 59.969 58.200 0.094 0.000 1.074 223 S CB -0.645 62.643 63.200 0.147 0.000 0.962 223 S HN 0.721 nan 8.310 nan 0.000 0.433 224 K N 1.737 122.209 120.400 0.121 0.000 2.318 224 K HA -0.193 4.085 4.320 -0.069 0.000 0.204 224 K C 1.817 178.443 176.600 0.043 0.000 1.044 224 K CA 2.029 58.366 56.287 0.083 0.000 0.932 224 K CB -0.550 32.026 32.500 0.126 0.000 0.734 224 K HN 0.675 nan 8.250 nan 0.000 0.473 225 S N -0.662 115.063 115.700 0.042 0.000 2.769 225 S HA 0.110 4.539 4.470 -0.069 0.000 0.258 225 S C 0.551 175.166 174.600 0.025 0.000 1.080 225 S CA -0.137 58.079 58.200 0.027 0.000 0.943 225 S CB -0.022 63.196 63.200 0.030 0.000 0.893 225 S HN 0.114 nan 8.310 nan 0.000 0.490 226 V N 3.588 123.527 119.914 0.041 0.000 2.975 226 V HA 0.152 4.230 4.120 -0.069 0.000 0.300 226 V C -0.462 175.650 176.094 0.031 0.000 1.186 226 V CA 0.645 62.977 62.300 0.053 0.000 1.311 226 V CB 0.332 32.212 31.823 0.096 0.000 0.917 226 V HN 0.364 nan 8.190 nan 0.000 0.512 227 K N 5.871 126.279 120.400 0.013 0.000 2.306 227 K HA 0.697 4.975 4.320 -0.069 0.000 0.236 227 K C -0.916 175.624 176.600 -0.100 0.000 1.013 227 K CA -0.637 55.624 56.287 -0.044 0.000 0.857 227 K CB 2.081 34.550 32.500 -0.053 0.000 1.214 227 K HN 0.640 nan 8.250 nan 0.000 0.449 228 I N 0.933 121.389 120.570 -0.189 0.000 2.607 228 I HA 0.248 4.377 4.170 -0.069 0.000 0.290 228 I C -0.877 175.070 176.117 -0.283 0.000 1.129 228 I CA -0.477 60.615 61.300 -0.347 0.000 1.042 228 I CB 2.561 40.308 38.000 -0.421 0.000 1.242 228 I HN 0.381 nan 8.210 nan 0.000 0.421 229 E N 4.720 124.763 120.200 -0.261 0.000 2.241 229 E HA 0.501 4.810 4.350 -0.069 0.000 0.263 229 E C -1.454 175.112 176.600 -0.056 0.000 0.882 229 E CA -0.606 55.763 56.400 -0.052 0.000 0.769 229 E CB 3.000 32.796 29.700 0.160 0.000 1.185 229 E HN 0.211 nan 8.360 nan 0.000 0.415 230 V N 4.180 124.060 119.914 -0.056 0.000 2.370 230 V HA 0.252 4.331 4.120 -0.069 0.000 0.283 230 V C -0.445 175.608 176.094 -0.068 0.000 1.023 230 V CA -0.550 61.688 62.300 -0.103 0.000 0.857 230 V CB 1.019 32.760 31.823 -0.137 0.000 0.985 230 V HN 0.680 nan 8.190 nan 0.000 0.443 231 H N 5.820 124.558 119.070 -0.552 0.000 2.587 231 H HA 0.519 5.033 4.556 -0.071 0.000 0.325 231 H C -0.892 174.211 175.328 -0.376 0.000 1.012 231 H CA -0.659 55.104 56.048 -0.476 0.000 1.213 231 H CB 1.777 31.099 29.762 -0.732 0.000 1.431 231 H HN 0.419 nan 8.280 nan 0.000 0.492 232 L N 2.584 123.711 121.223 -0.159 0.000 2.317 232 L HA 0.382 4.681 4.340 -0.069 0.000 0.281 232 L C 0.436 177.308 176.870 0.003 0.000 1.024 232 L CA -0.393 54.328 54.840 -0.199 0.000 0.810 232 L CB 2.037 43.767 42.059 -0.549 0.000 1.240 232 L HN 0.490 nan 8.230 nan 0.000 0.427 233 T N 0.744 115.363 114.554 0.108 0.000 2.908 233 T HA 0.646 4.954 4.350 -0.069 0.000 0.290 233 T C -0.316 174.535 174.700 0.251 0.000 1.034 233 T CA -0.401 61.794 62.100 0.158 0.000 1.010 233 T CB 1.832 70.769 68.868 0.115 0.000 1.068 233 T HN 0.789 nan 8.240 nan 0.000 0.481 234 T N 0.462 115.120 114.554 0.172 0.000 2.907 234 T HA 0.685 4.994 4.350 -0.069 0.000 0.290 234 T C 0.194 174.931 174.700 0.062 0.000 1.066 234 T CA -0.747 61.414 62.100 0.103 0.000 1.012 234 T CB 2.099 70.997 68.868 0.051 0.000 1.184 234 T HN 0.355 nan 8.240 nan 0.000 0.522 235 K N 0.047 120.467 120.400 0.034 0.000 2.524 235 K HA 0.281 4.560 4.320 -0.069 0.000 0.210 235 K C 1.919 178.530 176.600 0.018 0.000 1.340 235 K CA -0.091 56.215 56.287 0.032 0.000 0.880 235 K CB -0.648 31.875 32.500 0.038 0.000 1.616 235 K HN 0.543 nan 8.250 nan 0.000 0.457 236 N N 1.206 119.911 118.700 0.009 0.000 2.309 236 N HA -0.092 4.607 4.740 -0.069 0.000 0.182 236 N C 0.717 176.225 175.510 -0.004 0.000 1.018 236 N CA 1.328 54.380 53.050 0.003 0.000 0.876 236 N CB 0.152 38.640 38.487 0.001 0.000 0.972 236 N HN 0.371 nan 8.380 nan 0.000 0.434 237 G N 0.000 108.793 108.800 -0.011 0.000 5.446 237 G HA2 0.000 3.919 3.960 -0.069 0.000 0.244 237 G HA3 0.000 3.919 3.960 -0.069 0.000 0.244 237 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925