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 1jl3_1_B DATA FIRST_RESID 3 DATA SEQUENCE NKIIYFLCTG NSCRSQMAEG WAKQYLGDEW KVYSAGIEAH GLNPNAVKAM DATA SEQUENCE KEVGIDISNQ TSDIIDSDIL NNADLVVTLC GDAADKCPMT PPHVKREHWG DATA SEQUENCE FDDPARAQGT EEEKWAFFQR VRDEIGNRLK EFAETGK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.485 175.510 -0.042 0.000 1.280 3 N CA 0.000 53.024 53.050 -0.044 0.000 0.885 3 N CB 0.000 38.446 38.487 -0.069 0.000 1.341 4 K N 2.405 122.732 120.400 -0.122 0.000 2.491 4 K HA 0.121 4.442 4.320 0.001 0.000 0.279 4 K C -0.523 176.133 176.600 0.094 0.000 1.026 4 K CA 0.660 56.873 56.287 -0.123 0.000 1.070 4 K CB 0.536 32.742 32.500 -0.490 0.000 0.887 4 K HN 0.243 nan 8.250 nan 0.000 0.481 5 I N 4.704 125.359 120.570 0.141 0.000 2.342 5 I HA 0.214 4.384 4.170 0.001 0.000 0.291 5 I C 0.193 176.472 176.117 0.271 0.000 1.010 5 I CA -0.505 60.912 61.300 0.195 0.000 1.308 5 I CB 0.805 38.893 38.000 0.146 0.000 1.400 5 I HN 0.516 nan 8.210 nan 0.000 0.488 6 I N 7.464 128.171 120.570 0.229 0.000 2.378 6 I HA 0.314 4.485 4.170 0.001 0.000 0.291 6 I C -1.485 174.559 176.117 -0.122 0.000 0.992 6 I CA -0.513 60.754 61.300 -0.055 0.000 1.154 6 I CB 1.164 38.940 38.000 -0.374 0.000 1.315 6 I HN 0.533 nan 8.210 nan 0.000 0.448 7 Y N 7.663 127.743 120.300 -0.366 0.000 2.345 7 Y HA 0.444 4.995 4.550 0.001 0.000 0.331 7 Y C -1.238 174.401 175.900 -0.435 0.000 0.959 7 Y CA -1.130 56.830 58.100 -0.234 0.000 1.204 7 Y CB 1.013 39.420 38.460 -0.088 0.000 1.135 7 Y HN 0.461 nan 8.280 nan 0.000 0.477 8 F N 6.554 126.511 119.950 0.011 0.000 2.411 8 F HA 0.412 4.941 4.527 0.003 0.000 0.355 8 F C -0.536 175.114 175.800 -0.250 0.000 1.117 8 F CA -0.411 57.497 58.000 -0.154 0.000 1.139 8 F CB 0.730 39.687 39.000 -0.072 0.000 1.120 8 F HN 0.255 nan 8.300 nan 0.000 0.493 9 L N 3.887 125.018 121.223 -0.153 0.000 2.362 9 L HA 0.681 5.022 4.340 0.001 0.000 0.271 9 L C -0.447 176.384 176.870 -0.064 0.000 1.002 9 L CA -0.582 54.136 54.840 -0.203 0.000 0.818 9 L CB 2.006 43.870 42.059 -0.325 0.000 1.298 9 L HN 0.699 nan 8.230 nan 0.000 0.420 10 C N 0.015 119.294 119.300 -0.034 0.000 3.335 10 C HA 0.358 4.819 4.460 0.001 0.000 0.356 10 C C 1.908 176.901 174.990 0.006 0.000 1.570 10 C CA -0.047 58.980 59.018 0.015 0.000 1.271 10 C CB 1.933 29.706 27.740 0.055 0.000 1.873 10 C HN 0.957 nan 8.230 nan 0.000 0.439 11 T N 0.760 115.326 114.554 0.021 0.000 2.720 11 T HA 0.111 4.462 4.350 0.001 0.000 0.268 11 T C 0.726 175.436 174.700 0.017 0.000 1.037 11 T CA 1.945 64.053 62.100 0.014 0.000 1.144 11 T CB -0.396 68.480 68.868 0.013 0.000 0.864 11 T HN 0.970 nan 8.240 nan 0.000 0.444 12 G N -0.079 108.736 108.800 0.025 0.000 3.140 12 G HA2 0.520 4.481 3.960 0.001 0.000 0.271 12 G HA3 0.520 4.481 3.960 0.001 0.000 0.271 12 G C -0.832 174.098 174.900 0.051 0.000 1.370 12 G CA -0.584 44.542 45.100 0.042 0.000 1.014 12 G HN 0.118 nan 8.290 nan 0.000 0.541 13 N N -0.885 117.857 118.700 0.071 0.000 2.679 13 N HA 0.270 5.011 4.740 0.001 0.000 0.302 13 N C 0.427 175.984 175.510 0.078 0.000 1.941 13 N CA 0.142 53.235 53.050 0.071 0.000 0.875 13 N CB 1.180 39.713 38.487 0.076 0.000 1.278 13 N HN 0.312 nan 8.380 nan 0.000 0.490 14 S N -1.459 114.288 115.700 0.077 0.000 2.731 14 S HA 0.242 4.713 4.470 0.001 0.000 0.244 14 S C 1.069 175.731 174.600 0.103 0.000 1.084 14 S CA 0.412 58.665 58.200 0.088 0.000 0.877 14 S CB 0.011 63.264 63.200 0.089 0.000 0.798 14 S HN 0.427 nan 8.310 nan 0.000 0.496 15 C N 0.821 120.179 119.300 0.097 0.000 3.153 15 C HA 0.489 4.950 4.460 0.001 0.000 0.194 15 C C 2.432 177.460 174.990 0.064 0.000 2.416 15 C CA -0.100 58.989 59.018 0.118 0.000 1.229 15 C CB -1.046 26.761 27.740 0.112 0.000 1.261 15 C HN 0.515 nan 8.230 nan 0.000 0.750 16 R N 2.446 122.967 120.500 0.035 0.000 2.094 16 R HA -0.167 4.174 4.340 0.001 0.000 0.239 16 R C 2.271 178.565 176.300 -0.010 0.000 1.137 16 R CA 2.277 58.379 56.100 0.002 0.000 0.943 16 R CB -0.604 29.725 30.300 0.049 0.000 0.850 16 R HN 0.741 nan 8.270 nan 0.000 0.433 17 S N 0.505 116.222 115.700 0.028 0.000 2.402 17 S HA -0.117 4.353 4.470 0.001 0.000 0.229 17 S C 1.863 176.470 174.600 0.010 0.000 1.021 17 S CA 0.668 58.888 58.200 0.033 0.000 0.974 17 S CB -0.081 63.159 63.200 0.067 0.000 0.800 17 S HN 0.232 nan 8.310 nan 0.000 0.484 18 Q N 0.829 120.641 119.800 0.020 0.000 2.123 18 Q HA 0.172 4.512 4.340 0.001 0.000 0.199 18 Q C 2.251 178.227 176.000 -0.040 0.000 0.966 18 Q CA 1.055 56.865 55.803 0.012 0.000 0.845 18 Q CB -0.400 28.357 28.738 0.032 0.000 0.907 18 Q HN 0.632 nan 8.270 nan 0.000 0.439 19 M N -0.183 119.391 119.600 -0.043 0.000 2.200 19 M HA -0.067 4.414 4.480 0.001 0.000 0.265 19 M C 2.247 178.511 176.300 -0.059 0.000 1.066 19 M CA 1.222 56.477 55.300 -0.077 0.000 1.127 19 M CB -0.310 32.284 32.600 -0.010 0.000 1.379 19 M HN 0.126 nan 8.290 nan 0.000 0.420 20 A N 0.276 123.014 122.820 -0.137 0.000 1.902 20 A HA -0.216 4.104 4.320 0.001 0.000 0.217 20 A C 1.978 179.279 177.584 -0.473 0.000 1.181 20 A CA 1.955 53.767 52.037 -0.376 0.000 0.623 20 A CB -0.768 17.810 19.000 -0.704 0.000 0.818 20 A HN 0.563 nan 8.150 nan 0.000 0.443 21 E N -0.485 119.546 120.200 -0.281 0.000 2.077 21 E HA -0.131 4.219 4.350 0.001 0.000 0.193 21 E C 2.065 178.635 176.600 -0.051 0.000 0.989 21 E CA 1.130 57.482 56.400 -0.081 0.000 0.800 21 E CB -0.445 29.287 29.700 0.053 0.000 0.746 21 E HN 0.504 nan 8.360 nan 0.000 0.452 22 G N 0.209 108.950 108.800 -0.099 0.000 2.421 22 G HA2 -0.269 3.692 3.960 0.001 0.000 0.216 22 G HA3 -0.269 3.692 3.960 0.001 0.000 0.216 22 G C 1.153 175.974 174.900 -0.132 0.000 1.171 22 G CA 0.744 45.750 45.100 -0.156 0.000 0.775 22 G HN 0.400 nan 8.290 nan 0.000 0.543 23 W N 0.867 122.096 121.300 -0.118 0.000 2.381 23 W HA 0.133 4.793 4.660 0.001 0.000 0.301 23 W C 3.070 179.580 176.519 -0.015 0.000 1.205 23 W CA 0.729 58.019 57.345 -0.093 0.000 1.285 23 W CB 0.010 29.465 29.460 -0.008 0.000 1.133 23 W HN 0.271 nan 8.180 nan 0.000 0.521 24 A N 0.565 123.516 122.820 0.218 0.000 1.933 24 A HA -0.219 4.102 4.320 0.001 0.000 0.218 24 A C 1.793 179.490 177.584 0.188 0.000 1.175 24 A CA 1.713 53.881 52.037 0.219 0.000 0.628 24 A CB -0.648 18.469 19.000 0.195 0.000 0.814 24 A HN 0.294 nan 8.150 nan 0.000 0.444 25 K N -0.876 119.593 120.400 0.115 0.000 2.362 25 K HA -0.122 4.198 4.320 0.001 0.000 0.200 25 K C 2.122 178.761 176.600 0.065 0.000 1.046 25 K CA 1.273 57.611 56.287 0.086 0.000 0.952 25 K CB -0.010 32.513 32.500 0.039 0.000 0.753 25 K HN 0.711 nan 8.250 nan 0.000 0.466 26 Q N -0.816 119.008 119.800 0.040 0.000 2.324 26 Q HA -0.024 4.316 4.340 0.001 0.000 0.207 26 Q C 1.175 177.186 176.000 0.017 0.000 0.928 26 Q CA 0.570 56.354 55.803 -0.031 0.000 0.890 26 Q CB 0.296 28.939 28.738 -0.158 0.000 1.001 26 Q HN 0.253 nan 8.270 nan 0.000 0.517 27 Y N 0.369 120.768 120.300 0.166 0.000 2.365 27 Y HA 0.140 4.691 4.550 0.001 0.000 0.293 27 Y C 0.692 176.676 175.900 0.140 0.000 1.119 27 Y CA 0.328 58.513 58.100 0.143 0.000 1.203 27 Y CB 0.311 38.852 38.460 0.136 0.000 1.026 27 Y HN 0.026 nan 8.280 nan 0.000 0.549 28 L N -0.352 121.056 121.223 0.309 0.000 2.395 28 L HA 0.384 4.725 4.340 0.001 0.000 0.269 28 L C 1.108 178.163 176.870 0.309 0.000 1.133 28 L CA -0.587 54.418 54.840 0.275 0.000 0.812 28 L CB 0.440 42.585 42.059 0.145 0.000 1.125 28 L HN 0.105 nan 8.230 nan 0.000 0.452 29 G N 0.158 109.195 108.800 0.394 0.000 2.634 29 G HA2 0.027 3.988 3.960 0.001 0.000 0.255 29 G HA3 0.027 3.988 3.960 0.001 0.000 0.255 29 G C 0.295 175.362 174.900 0.278 0.000 1.205 29 G CA -0.421 44.854 45.100 0.292 0.000 0.884 29 G HN 0.743 nan 8.290 nan 0.000 0.549 30 D N -0.204 120.291 120.400 0.159 0.000 2.351 30 D HA -0.108 4.533 4.640 0.001 0.000 0.216 30 D C 2.353 178.700 176.300 0.078 0.000 0.968 30 D CA 1.010 55.077 54.000 0.111 0.000 0.899 30 D CB 0.155 40.993 40.800 0.065 0.000 0.907 30 D HN 0.730 nan 8.370 nan 0.000 0.514 31 E N -0.195 120.029 120.200 0.040 0.000 2.274 31 E HA -0.163 4.188 4.350 0.001 0.000 0.194 31 E C 0.122 176.630 176.600 -0.154 0.000 0.996 31 E CA 0.298 56.629 56.400 -0.115 0.000 0.840 31 E CB -0.333 29.212 29.700 -0.258 0.000 0.772 31 E HN 0.302 nan 8.360 nan 0.000 0.491 32 W N 1.720 123.051 121.300 0.051 0.000 2.438 32 W HA 0.373 5.034 4.660 0.002 0.000 0.324 32 W C 0.178 176.697 176.519 0.000 0.000 1.119 32 W CA -1.051 56.324 57.345 0.048 0.000 1.221 32 W CB 1.049 30.574 29.460 0.108 0.000 1.253 32 W HN -0.249 nan 8.180 nan 0.000 0.555 33 K N 2.452 122.985 120.400 0.222 0.000 2.367 33 K HA 0.500 4.821 4.320 0.001 0.000 0.263 33 K C -1.471 175.087 176.600 -0.070 0.000 1.000 33 K CA -0.510 55.767 56.287 -0.018 0.000 0.891 33 K CB 0.765 33.193 32.500 -0.121 0.000 1.117 33 K HN 0.313 nan 8.250 nan 0.000 0.443 34 V N 6.148 126.005 119.914 -0.096 0.000 2.407 34 V HA 0.417 4.538 4.120 0.001 0.000 0.278 34 V C -0.764 175.275 176.094 -0.093 0.000 1.037 34 V CA -0.525 61.778 62.300 0.005 0.000 0.900 34 V CB 0.174 32.090 31.823 0.156 0.000 0.983 34 V HN 0.620 nan 8.190 nan 0.000 0.459 35 Y N 2.010 122.440 120.300 0.217 0.000 2.570 35 Y HA 0.734 5.285 4.550 0.001 0.000 0.345 35 Y C 0.331 176.481 175.900 0.417 0.000 1.014 35 Y CA -0.874 57.371 58.100 0.242 0.000 1.063 35 Y CB 2.492 41.008 38.460 0.093 0.000 1.272 35 Y HN 0.698 nan 8.280 nan 0.000 0.477 36 S N 0.737 116.771 115.700 0.556 0.000 2.588 36 S HA 1.017 5.488 4.470 0.001 0.000 0.275 36 S C -1.179 173.582 174.600 0.270 0.000 1.130 36 S CA -0.297 58.130 58.200 0.378 0.000 0.855 36 S CB 2.296 65.661 63.200 0.274 0.000 1.116 36 S HN 1.340 nan 8.310 nan 0.000 0.472 37 A N 0.422 123.280 122.820 0.064 0.000 2.566 37 A HA 0.925 5.246 4.320 0.001 0.000 0.290 37 A C -0.259 177.301 177.584 -0.041 0.000 1.071 37 A CA -0.435 51.618 52.037 0.026 0.000 0.658 37 A CB 0.674 19.700 19.000 0.042 0.000 1.285 37 A HN 1.848 nan 8.150 nan 0.000 0.427 38 G N -0.719 108.080 108.800 -0.002 0.000 2.537 38 G HA2 0.528 4.489 3.960 0.001 0.000 0.308 38 G HA3 0.528 4.489 3.960 0.001 0.000 0.308 38 G C 0.397 175.298 174.900 0.000 0.000 1.237 38 G CA -0.577 44.523 45.100 0.001 0.000 0.968 38 G HN 0.491 nan 8.290 nan 0.000 0.481 39 I N -0.421 120.149 120.570 0.000 0.000 2.454 39 I HA -0.022 4.149 4.170 0.001 0.000 0.254 39 I C 1.156 177.296 176.117 0.038 0.000 1.156 39 I CA 1.302 62.607 61.300 0.008 0.000 1.433 39 I CB -1.110 36.895 38.000 0.007 0.000 1.082 39 I HN 0.704 nan 8.210 nan 0.000 0.432 40 E N 0.296 120.534 120.200 0.063 0.000 2.393 40 E HA 0.762 5.113 4.350 0.001 0.000 0.273 40 E C -1.022 175.678 176.600 0.167 0.000 0.918 40 E CA -1.019 55.458 56.400 0.128 0.000 0.773 40 E CB 2.098 31.893 29.700 0.158 0.000 1.275 40 E HN 0.028 nan 8.360 nan 0.000 0.451 41 A N 1.361 124.316 122.820 0.225 0.000 2.402 41 A HA 0.613 4.934 4.320 0.001 0.000 0.291 41 A C -1.298 176.396 177.584 0.183 0.000 1.051 41 A CA -0.730 51.422 52.037 0.193 0.000 0.716 41 A CB 0.654 19.700 19.000 0.076 0.000 1.223 41 A HN 0.753 nan 8.150 nan 0.000 0.425 42 H N 0.961 120.046 119.070 0.025 0.000 3.052 42 H HA 0.501 5.058 4.556 0.001 0.000 0.257 42 H C 0.697 176.041 175.328 0.025 0.000 1.193 42 H CA 0.148 56.210 56.048 0.023 0.000 1.072 42 H CB 1.157 30.933 29.762 0.022 0.000 1.685 42 H HN 1.621 nan 8.280 nan 0.000 0.630 43 G N 0.297 109.169 108.800 0.121 0.000 2.539 43 G HA2 -0.124 3.837 3.960 0.001 0.000 0.686 43 G HA3 -0.124 3.837 3.960 0.001 0.000 0.686 43 G C -0.930 174.017 174.900 0.079 0.000 1.258 43 G CA -1.057 44.092 45.100 0.081 0.000 0.846 43 G HN 0.167 nan 8.290 nan 0.000 0.647 44 L N 1.364 122.623 121.223 0.060 0.000 2.490 44 L HA 0.180 4.521 4.340 0.001 0.000 0.274 44 L C 1.060 177.966 176.870 0.060 0.000 1.201 44 L CA -0.611 54.263 54.840 0.057 0.000 0.869 44 L CB 0.567 42.650 42.059 0.039 0.000 1.123 44 L HN 0.651 nan 8.230 nan 0.000 0.484 45 N N 4.443 123.189 118.700 0.077 0.000 2.422 45 N HA 0.150 4.891 4.740 0.001 0.000 0.264 45 N C -1.955 173.577 175.510 0.037 0.000 1.063 45 N CA -1.603 51.497 53.050 0.084 0.000 0.959 45 N CB 1.908 40.496 38.487 0.168 0.000 1.087 45 N HN 0.250 nan 8.380 nan 0.000 0.483 46 P HA -0.071 nan 4.420 nan 0.000 0.218 46 P C 0.777 178.027 177.300 -0.084 0.000 1.148 46 P CA 1.048 64.126 63.100 -0.037 0.000 0.822 46 P CB 0.385 32.059 31.700 -0.043 0.000 0.784 47 N N -0.680 117.913 118.700 -0.179 0.000 2.270 47 N HA -0.074 4.667 4.740 0.001 0.000 0.181 47 N C 1.664 177.006 175.510 -0.279 0.000 1.016 47 N CA 1.342 54.154 53.050 -0.397 0.000 0.870 47 N CB -0.573 37.275 38.487 -1.066 0.000 0.979 47 N HN 0.085 nan 8.380 nan 0.000 0.431 48 A N 0.888 123.676 122.820 -0.055 0.000 1.930 48 A HA -0.037 4.284 4.320 0.001 0.000 0.217 48 A C 2.508 180.119 177.584 0.046 0.000 1.175 48 A CA 0.975 53.096 52.037 0.140 0.000 0.627 48 A CB -0.625 18.500 19.000 0.207 0.000 0.815 48 A HN 0.078 nan 8.150 nan 0.000 0.443 49 V N 0.438 120.359 119.914 0.013 0.000 2.295 49 V HA -0.275 3.846 4.120 0.001 0.000 0.246 49 V C 2.539 178.634 176.094 0.001 0.000 1.049 49 V CA 2.375 64.670 62.300 -0.009 0.000 1.024 49 V CB -0.669 31.145 31.823 -0.015 0.000 0.648 49 V HN 0.689 nan 8.190 nan 0.000 0.447 50 K N 0.339 120.753 120.400 0.024 0.000 2.057 50 K HA -0.182 4.138 4.320 0.001 0.000 0.207 50 K C 2.200 178.935 176.600 0.226 0.000 1.049 50 K CA 1.579 57.913 56.287 0.077 0.000 0.931 50 K CB -0.327 32.189 32.500 0.026 0.000 0.714 50 K HN 0.419 nan 8.250 nan 0.000 0.440 51 A N 1.120 124.087 122.820 0.245 0.000 1.902 51 A HA -0.159 4.162 4.320 0.001 0.000 0.217 51 A C 2.095 179.692 177.584 0.022 0.000 1.181 51 A CA 1.530 53.652 52.037 0.142 0.000 0.623 51 A CB -0.364 18.647 19.000 0.019 0.000 0.818 51 A HN 0.294 nan 8.150 nan 0.000 0.443 52 M N -0.540 119.029 119.600 -0.052 0.000 2.254 52 M HA -0.048 4.433 4.480 0.001 0.000 0.265 52 M C 2.021 178.232 176.300 -0.149 0.000 1.066 52 M CA 1.584 56.767 55.300 -0.196 0.000 1.123 52 M CB -1.086 31.361 32.600 -0.254 0.000 1.388 52 M HN 0.563 nan 8.290 nan 0.000 0.425 53 K N 0.736 121.100 120.400 -0.060 0.000 2.147 53 K HA -0.199 4.122 4.320 0.001 0.000 0.205 53 K C 1.791 178.382 176.600 -0.015 0.000 1.049 53 K CA 1.382 57.643 56.287 -0.043 0.000 0.936 53 K CB -0.034 32.456 32.500 -0.017 0.000 0.722 53 K HN 0.339 nan 8.250 nan 0.000 0.446 54 E N 0.430 120.653 120.200 0.038 0.000 2.338 54 E HA -0.111 4.239 4.350 0.001 0.000 0.197 54 E C 1.066 177.685 176.600 0.032 0.000 1.007 54 E CA 1.052 57.498 56.400 0.076 0.000 0.849 54 E CB 0.298 30.110 29.700 0.187 0.000 0.774 54 E HN 0.303 nan 8.360 nan 0.000 0.506 55 V N -3.941 115.952 119.914 -0.035 0.000 3.214 55 V HA 0.500 4.621 4.120 0.001 0.000 0.330 55 V C 0.850 176.887 176.094 -0.096 0.000 1.403 55 V CA 0.221 62.494 62.300 -0.046 0.000 1.143 55 V CB 0.154 31.939 31.823 -0.063 0.000 1.098 55 V HN 0.184 nan 8.190 nan 0.000 0.463 56 G N 1.159 109.907 108.800 -0.087 0.000 2.136 56 G HA2 -0.230 3.731 3.960 0.001 0.000 0.242 56 G HA3 -0.230 3.731 3.960 0.001 0.000 0.242 56 G C -0.144 174.678 174.900 -0.131 0.000 0.989 56 G CA 0.466 45.515 45.100 -0.086 0.000 0.682 56 G HN 0.654 nan 8.290 nan 0.000 0.522 57 I N 0.747 121.198 120.570 -0.197 0.000 2.406 57 I HA 0.368 4.539 4.170 0.001 0.000 0.290 57 I C -0.711 175.303 176.117 -0.172 0.000 0.999 57 I CA -0.851 60.313 61.300 -0.227 0.000 1.124 57 I CB 1.820 39.579 38.000 -0.401 0.000 1.289 57 I HN 0.057 nan 8.210 nan 0.000 0.441 58 D N 7.156 127.482 120.400 -0.123 0.000 2.412 58 D HA 0.311 4.951 4.640 0.001 0.000 0.224 58 D C 0.471 176.723 176.300 -0.081 0.000 1.093 58 D CA -0.411 53.537 54.000 -0.087 0.000 0.850 58 D CB 0.890 41.654 40.800 -0.059 0.000 1.046 58 D HN 0.537 nan 8.370 nan 0.000 0.507 59 I N 1.010 121.533 120.570 -0.079 0.000 3.941 59 I HA 0.166 4.337 4.170 0.001 0.000 0.335 59 I C 1.307 177.407 176.117 -0.029 0.000 1.402 59 I CA -0.329 60.937 61.300 -0.058 0.000 1.112 59 I CB 0.196 38.153 38.000 -0.073 0.000 1.043 59 I HN 0.204 nan 8.210 nan 0.000 0.395 60 S N 0.942 116.625 115.700 -0.028 0.000 2.442 60 S HA -0.077 4.394 4.470 0.001 0.000 0.236 60 S C 1.348 175.945 174.600 -0.004 0.000 1.007 60 S CA 1.073 59.264 58.200 -0.015 0.000 0.965 60 S CB -0.610 62.579 63.200 -0.019 0.000 0.773 60 S HN 0.609 nan 8.310 nan 0.000 0.504 61 N N 1.253 119.951 118.700 -0.003 0.000 2.236 61 N HA 0.151 4.892 4.740 0.001 0.000 0.196 61 N C -0.213 175.308 175.510 0.019 0.000 1.114 61 N CA 0.051 53.105 53.050 0.007 0.000 0.859 61 N CB 0.168 38.657 38.487 0.005 0.000 0.982 61 N HN 0.640 nan 8.380 nan 0.000 0.493 62 Q N 0.994 120.806 119.800 0.020 0.000 2.352 62 Q HA 0.109 4.450 4.340 0.001 0.000 0.260 62 Q C 0.502 176.531 176.000 0.047 0.000 0.976 62 Q CA 0.205 56.032 55.803 0.040 0.000 0.881 62 Q CB 0.759 29.519 28.738 0.037 0.000 1.235 62 Q HN 0.194 nan 8.270 nan 0.000 0.419 63 T N -1.382 113.211 114.554 0.064 0.000 2.874 63 T HA 0.297 4.648 4.350 0.001 0.000 0.281 63 T C 0.126 174.867 174.700 0.068 0.000 0.994 63 T CA -0.901 61.235 62.100 0.060 0.000 1.015 63 T CB 1.549 70.455 68.868 0.063 0.000 1.028 63 T HN 0.365 nan 8.240 nan 0.000 0.523 64 S N 1.191 116.926 115.700 0.058 0.000 2.448 64 S HA 0.406 4.877 4.470 0.001 0.000 0.320 64 S C -1.221 173.414 174.600 0.057 0.000 1.071 64 S CA -0.801 57.437 58.200 0.063 0.000 1.113 64 S CB -0.314 62.922 63.200 0.060 0.000 0.972 64 S HN 0.709 nan 8.310 nan 0.000 0.465 65 D N 3.463 123.905 120.400 0.070 0.000 2.490 65 D HA 0.448 5.088 4.640 0.001 0.000 0.232 65 D C -0.178 176.160 176.300 0.063 0.000 1.053 65 D CA -0.486 53.550 54.000 0.061 0.000 0.914 65 D CB 1.591 42.433 40.800 0.069 0.000 1.431 65 D HN 0.394 nan 8.370 nan 0.000 0.483 66 I N 0.788 121.387 120.570 0.048 0.000 2.664 66 I HA 0.188 4.359 4.170 0.001 0.000 0.308 66 I C 0.624 176.778 176.117 0.061 0.000 0.984 66 I CA -1.086 60.241 61.300 0.045 0.000 1.213 66 I CB 1.356 39.375 38.000 0.032 0.000 1.379 66 I HN 0.296 nan 8.210 nan 0.000 0.501 67 I N 3.643 124.241 120.570 0.046 0.000 2.906 67 I HA -0.136 4.035 4.170 0.001 0.000 0.302 67 I C -0.054 176.127 176.117 0.106 0.000 1.220 67 I CA 0.867 62.216 61.300 0.083 0.000 1.441 67 I CB -0.076 37.937 38.000 0.021 0.000 1.336 67 I HN 0.462 nan 8.210 nan 0.000 0.565 68 D N 5.041 125.543 120.400 0.169 0.000 2.344 68 D HA 0.227 4.868 4.640 0.001 0.000 0.239 68 D C 0.563 176.888 176.300 0.041 0.000 1.064 68 D CA -0.272 53.758 54.000 0.050 0.000 0.829 68 D CB 1.910 42.684 40.800 -0.044 0.000 1.129 68 D HN 0.681 nan 8.370 nan 0.000 0.506 69 S N 2.568 118.280 115.700 0.019 0.000 2.383 69 S HA -0.150 4.321 4.470 0.001 0.000 0.229 69 S C 1.160 175.749 174.600 -0.018 0.000 1.030 69 S CA 0.865 59.073 58.200 0.013 0.000 1.002 69 S CB 0.094 63.297 63.200 0.005 0.000 0.829 69 S HN 0.583 nan 8.310 nan 0.000 0.467 70 D N 1.053 121.423 120.400 -0.049 0.000 2.178 70 D HA -0.000 4.641 4.640 0.001 0.000 0.202 70 D C 1.764 177.995 176.300 -0.114 0.000 0.974 70 D CA 0.804 54.762 54.000 -0.070 0.000 0.841 70 D CB -0.145 40.610 40.800 -0.074 0.000 0.953 70 D HN 0.402 nan 8.370 nan 0.000 0.478 71 I N 0.097 120.550 120.570 -0.195 0.000 2.339 71 I HA -0.164 4.007 4.170 0.001 0.000 0.245 71 I C 2.332 178.304 176.117 -0.242 0.000 1.096 71 I CA 0.174 61.259 61.300 -0.358 0.000 1.408 71 I CB -0.059 37.458 38.000 -0.806 0.000 1.092 71 I HN -0.056 nan 8.210 nan 0.000 0.423 72 L N 1.361 122.552 121.223 -0.054 0.000 2.013 72 L HA -0.257 4.083 4.340 0.001 0.000 0.212 72 L C 1.892 178.795 176.870 0.056 0.000 1.073 72 L CA 2.171 57.095 54.840 0.141 0.000 0.753 72 L CB -0.856 41.316 42.059 0.188 0.000 0.890 72 L HN 0.241 nan 8.230 nan 0.000 0.432 73 N N -1.066 117.643 118.700 0.015 0.000 2.459 73 N HA -0.089 4.652 4.740 0.001 0.000 0.181 73 N C 0.401 175.910 175.510 -0.002 0.000 1.046 73 N CA 0.916 53.969 53.050 0.005 0.000 0.904 73 N CB -0.050 38.433 38.487 -0.007 0.000 0.964 73 N HN 0.498 nan 8.380 nan 0.000 0.444 74 N N -0.311 118.380 118.700 -0.014 0.000 2.200 74 N HA 0.211 4.952 4.740 0.001 0.000 0.224 74 N C -0.774 174.742 175.510 0.010 0.000 1.179 74 N CA -0.282 52.764 53.050 -0.007 0.000 0.877 74 N CB 1.026 39.501 38.487 -0.020 0.000 1.072 74 N HN 0.071 nan 8.380 nan 0.000 0.519 75 A N 0.223 123.053 122.820 0.017 0.000 2.351 75 A HA 0.148 4.468 4.320 0.001 0.000 0.257 75 A C 0.835 178.465 177.584 0.077 0.000 1.087 75 A CA -0.212 51.852 52.037 0.046 0.000 0.798 75 A CB 0.424 19.458 19.000 0.058 0.000 1.033 75 A HN 0.263 nan 8.150 nan 0.000 0.488 76 D N -0.410 120.057 120.400 0.112 0.000 2.183 76 D HA 0.091 4.732 4.640 0.001 0.000 0.205 76 D C 0.151 176.541 176.300 0.150 0.000 0.962 76 D CA 0.922 55.000 54.000 0.130 0.000 0.849 76 D CB 0.065 40.952 40.800 0.146 0.000 0.978 76 D HN 0.348 nan 8.370 nan 0.000 0.488 77 L N 0.449 121.758 121.223 0.143 0.000 2.493 77 L HA 0.496 4.837 4.340 0.001 0.000 0.265 77 L C -1.844 174.965 176.870 -0.102 0.000 0.954 77 L CA -0.856 54.003 54.840 0.032 0.000 0.844 77 L CB 2.210 44.302 42.059 0.056 0.000 1.302 77 L HN -0.216 nan 8.230 nan 0.000 0.405 78 V N 5.435 125.255 119.914 -0.157 0.000 2.409 78 V HA 0.581 4.702 4.120 0.001 0.000 0.291 78 V C -0.604 175.238 176.094 -0.420 0.000 1.020 78 V CA -0.612 61.555 62.300 -0.221 0.000 0.848 78 V CB 1.838 33.593 31.823 -0.113 0.000 0.990 78 V HN 0.531 nan 8.190 nan 0.000 0.430 79 V N 4.517 124.083 119.914 -0.580 0.000 2.357 79 V HA 0.424 4.545 4.120 0.001 0.000 0.284 79 V C 0.458 176.272 176.094 -0.467 0.000 1.018 79 V CA -0.514 61.355 62.300 -0.719 0.000 0.841 79 V CB 1.894 33.078 31.823 -1.066 0.000 0.991 79 V HN 0.993 nan 8.190 nan 0.000 0.437 80 T N 2.980 117.284 114.554 -0.417 0.000 2.889 80 T HA 0.599 4.950 4.350 0.001 0.000 0.291 80 T C 0.599 175.272 174.700 -0.045 0.000 0.995 80 T CA -0.561 61.421 62.100 -0.196 0.000 1.092 80 T CB 1.368 70.145 68.868 -0.153 0.000 0.954 80 T HN 0.365 nan 8.240 nan 0.000 0.506 81 L N 1.339 122.618 121.223 0.093 0.000 2.640 81 L HA 0.346 4.687 4.340 0.001 0.000 0.230 81 L C 0.729 177.754 176.870 0.259 0.000 1.123 81 L CA -0.426 54.594 54.840 0.299 0.000 0.900 81 L CB -0.073 42.194 42.059 0.347 0.000 1.146 81 L HN 0.985 nan 8.230 nan 0.000 0.484 82 C N -4.892 114.490 119.300 0.136 0.000 3.303 82 C HA 0.564 5.025 4.460 0.001 0.000 0.340 82 C C 1.615 176.648 174.990 0.070 0.000 1.274 82 C CA -0.563 58.512 59.018 0.094 0.000 1.234 82 C CB 0.842 28.640 27.740 0.098 0.000 1.532 82 C HN 0.278 nan 8.230 nan 0.000 0.483 83 G N 0.314 109.145 108.800 0.051 0.000 2.450 83 G HA2 -0.188 3.773 3.960 0.001 0.000 0.220 83 G HA3 -0.188 3.773 3.960 0.001 0.000 0.220 83 G C 0.921 175.845 174.900 0.039 0.000 1.130 83 G CA 1.832 46.959 45.100 0.044 0.000 0.760 83 G HN 1.037 nan 8.290 nan 0.000 0.557 84 D N 0.636 121.056 120.400 0.033 0.000 2.117 84 D HA 0.008 4.649 4.640 0.001 0.000 0.197 84 D C 2.685 178.999 176.300 0.024 0.000 0.987 84 D CA 1.486 55.500 54.000 0.024 0.000 0.829 84 D CB -0.292 40.521 40.800 0.021 0.000 0.961 84 D HN 0.241 nan 8.370 nan 0.000 0.460 85 A N 0.310 123.146 122.820 0.028 0.000 1.930 85 A HA 0.083 4.404 4.320 0.001 0.000 0.217 85 A C 2.347 179.940 177.584 0.016 0.000 1.175 85 A CA 1.954 53.998 52.037 0.012 0.000 0.627 85 A CB -0.983 18.020 19.000 0.003 0.000 0.815 85 A HN 0.316 nan 8.150 nan 0.000 0.443 86 A N 0.134 122.984 122.820 0.051 0.000 1.933 86 A HA -0.176 4.144 4.320 0.001 0.000 0.218 86 A C 1.735 179.358 177.584 0.065 0.000 1.175 86 A CA 1.811 53.909 52.037 0.100 0.000 0.628 86 A CB -0.545 18.586 19.000 0.218 0.000 0.814 86 A HN 0.459 nan 8.150 nan 0.000 0.444 87 D N -0.156 120.269 120.400 0.041 0.000 2.144 87 D HA -0.104 4.537 4.640 0.001 0.000 0.199 87 D C 1.620 177.931 176.300 0.019 0.000 0.984 87 D CA 1.363 55.378 54.000 0.024 0.000 0.834 87 D CB -0.170 40.639 40.800 0.016 0.000 0.955 87 D HN 0.540 nan 8.370 nan 0.000 0.465 88 K N -0.512 119.897 120.400 0.016 0.000 2.367 88 K HA 0.107 4.428 4.320 0.001 0.000 0.194 88 K C 0.518 177.121 176.600 0.005 0.000 1.027 88 K CA -0.274 56.019 56.287 0.009 0.000 1.075 88 K CB 0.624 33.128 32.500 0.007 0.000 0.845 88 K HN 0.020 nan 8.250 nan 0.000 0.529 89 C N 3.322 122.624 119.300 0.003 0.000 2.632 89 C HA 0.246 4.707 4.460 0.001 0.000 0.415 89 C C -1.936 173.059 174.990 0.007 0.000 1.332 89 C CA -1.882 57.132 59.018 -0.007 0.000 1.874 89 C CB -0.346 27.380 27.740 -0.024 0.000 2.596 89 C HN 0.266 nan 8.230 nan 0.000 0.590 90 P HA 0.121 nan 4.420 nan 0.000 0.270 90 P C -0.152 177.160 177.300 0.019 0.000 1.223 90 P CA -0.092 63.017 63.100 0.014 0.000 0.785 90 P CB 0.353 32.063 31.700 0.016 0.000 0.923 91 M N 1.654 121.266 119.600 0.020 0.000 2.249 91 M HA 0.143 4.624 4.480 0.001 0.000 0.340 91 M C -0.206 176.108 176.300 0.024 0.000 1.166 91 M CA 0.681 55.995 55.300 0.024 0.000 1.115 91 M CB 0.189 32.801 32.600 0.021 0.000 1.606 91 M HN 0.481 nan 8.290 nan 0.000 0.448 92 T N 2.522 117.093 114.554 0.029 0.000 2.924 92 T HA 0.703 5.054 4.350 0.001 0.000 0.291 92 T C -2.669 172.051 174.700 0.033 0.000 1.045 92 T CA -1.770 60.348 62.100 0.030 0.000 1.015 92 T CB 1.094 69.983 68.868 0.034 0.000 1.103 92 T HN 0.448 nan 8.240 nan 0.000 0.496 93 P HA 0.186 nan 4.420 nan 0.000 0.265 93 P C -1.883 175.459 177.300 0.069 0.000 1.187 93 P CA -1.071 62.043 63.100 0.023 0.000 0.766 93 P CB -0.067 31.625 31.700 -0.012 0.000 0.820 94 P HA -0.223 nan 4.420 nan 0.000 0.217 94 P C 0.941 178.368 177.300 0.210 0.000 1.148 94 P CA 1.594 64.780 63.100 0.144 0.000 0.834 94 P CB -0.124 31.672 31.700 0.160 0.000 0.783 95 H N -1.572 117.510 119.070 0.020 0.000 2.457 95 H HA 0.001 4.557 4.556 0.001 0.000 0.294 95 H C 0.425 175.770 175.328 0.028 0.000 1.064 95 H CA 0.089 56.150 56.048 0.022 0.000 1.330 95 H CB -1.146 28.625 29.762 0.016 0.000 1.395 95 H HN -0.042 nan 8.280 nan 0.000 0.541 96 V N 2.787 122.792 119.914 0.151 0.000 2.446 96 V HA -0.008 4.113 4.120 0.001 0.000 0.276 96 V C 0.596 176.730 176.094 0.067 0.000 1.030 96 V CA -0.223 62.133 62.300 0.093 0.000 1.033 96 V CB 0.363 32.227 31.823 0.067 0.000 0.993 96 V HN 0.264 nan 8.190 nan 0.000 0.477 97 K N 5.387 125.825 120.400 0.062 0.000 2.237 97 K HA 0.476 4.797 4.320 0.001 0.000 0.270 97 K C -0.230 176.368 176.600 -0.004 0.000 1.015 97 K CA -0.596 55.720 56.287 0.049 0.000 0.949 97 K CB 0.643 33.192 32.500 0.082 0.000 0.976 97 K HN 0.465 nan 8.250 nan 0.000 0.472 98 R N 2.357 122.849 120.500 -0.014 0.000 2.561 98 R HA 0.327 4.668 4.340 0.001 0.000 0.297 98 R C -0.657 175.563 176.300 -0.133 0.000 0.969 98 R CA -0.575 55.456 56.100 -0.116 0.000 0.879 98 R CB 1.755 32.022 30.300 -0.055 0.000 1.178 98 R HN 0.694 nan 8.270 nan 0.000 0.445 99 E N 1.617 121.614 120.200 -0.339 0.000 2.266 99 E HA 0.347 4.698 4.350 0.001 0.000 0.268 99 E C -1.087 175.207 176.600 -0.509 0.000 0.879 99 E CA -0.803 55.444 56.400 -0.255 0.000 0.762 99 E CB 2.205 31.745 29.700 -0.267 0.000 1.199 99 E HN 0.452 nan 8.360 nan 0.000 0.422 100 H N 1.336 120.373 119.070 -0.054 0.000 2.708 100 H HA 0.300 4.856 4.556 0.001 0.000 0.320 100 H C -0.819 174.641 175.328 0.220 0.000 0.991 100 H CA -0.555 55.489 56.048 -0.006 0.000 1.243 100 H CB 0.570 30.343 29.762 0.017 0.000 1.446 100 H HN 0.272 nan 8.280 nan 0.000 0.502 101 W N 1.498 122.815 121.300 0.028 0.000 2.703 101 W HA 0.730 5.392 4.660 0.003 0.000 0.359 101 W C 0.402 176.791 176.519 -0.217 0.000 1.168 101 W CA -1.432 55.853 57.345 -0.100 0.000 1.177 101 W CB 1.414 30.877 29.460 0.005 0.000 1.434 101 W HN 0.698 nan 8.180 nan 0.000 0.618 102 G N 0.962 109.547 108.800 -0.358 0.000 2.741 102 G HA2 0.689 4.649 3.960 0.001 0.000 0.293 102 G HA3 0.689 4.649 3.960 0.001 0.000 0.293 102 G C -2.309 172.122 174.900 -0.781 0.000 1.457 102 G CA -0.497 44.383 45.100 -0.367 0.000 1.098 102 G HN 0.103 nan 8.290 nan 0.000 0.536 103 F N 0.646 120.638 119.950 0.071 0.000 2.588 103 F HA 0.397 4.924 4.527 0.001 0.000 0.310 103 F C -0.215 175.610 175.800 0.042 0.000 1.082 103 F CA -1.068 56.953 58.000 0.036 0.000 0.929 103 F CB 2.226 41.252 39.000 0.043 0.000 1.254 103 F HN 0.246 nan 8.300 nan 0.000 0.455 104 D N 0.733 121.260 120.400 0.212 0.000 2.382 104 D HA 0.032 4.673 4.640 0.001 0.000 0.240 104 D C -0.533 175.910 176.300 0.237 0.000 1.146 104 D CA 0.156 54.286 54.000 0.216 0.000 0.897 104 D CB 0.820 41.789 40.800 0.282 0.000 1.197 104 D HN 0.394 nan 8.370 nan 0.000 0.432 105 D N 1.419 121.909 120.400 0.150 0.000 2.352 105 D HA 0.072 4.713 4.640 0.001 0.000 0.245 105 D C -1.506 174.722 176.300 -0.120 0.000 1.224 105 D CA -1.915 52.100 54.000 0.024 0.000 0.879 105 D CB 1.191 41.982 40.800 -0.014 0.000 1.057 105 D HN 0.027 nan 8.370 nan 0.000 0.491 106 P HA -0.112 nan 4.420 nan 0.000 0.222 106 P C 0.946 177.830 177.300 -0.693 0.000 1.147 106 P CA 0.544 63.228 63.100 -0.694 0.000 0.790 106 P CB 0.234 31.201 31.700 -1.221 0.000 0.780 107 A N 0.478 123.098 122.820 -0.332 0.000 2.121 107 A HA -0.080 4.241 4.320 0.001 0.000 0.218 107 A C 2.078 179.591 177.584 -0.119 0.000 1.154 107 A CA 0.795 52.790 52.037 -0.069 0.000 0.679 107 A CB -0.748 18.262 19.000 0.017 0.000 0.795 107 A HN 0.149 nan 8.150 nan 0.000 0.458 108 R N -0.488 119.874 120.500 -0.230 0.000 2.432 108 R HA 0.348 4.689 4.340 0.001 0.000 0.260 108 R C 0.462 176.570 176.300 -0.319 0.000 0.935 108 R CA 0.370 56.349 56.100 -0.202 0.000 1.080 108 R CB 0.036 30.252 30.300 -0.140 0.000 1.155 108 R HN 0.393 nan 8.270 nan 0.000 0.531 109 A N 1.656 124.140 122.820 -0.561 0.000 2.498 109 A HA 0.077 4.398 4.320 0.001 0.000 0.239 109 A C 0.229 177.655 177.584 -0.264 0.000 1.068 109 A CA 0.225 51.827 52.037 -0.725 0.000 0.766 109 A CB 0.433 18.786 19.000 -1.078 0.000 1.003 109 A HN 0.070 nan 8.150 nan 0.000 0.497 110 Q N -0.042 119.670 119.800 -0.147 0.000 2.306 110 Q HA 0.696 5.037 4.340 0.001 0.000 0.269 110 Q C 0.432 176.444 176.000 0.020 0.000 1.053 110 Q CA 0.412 56.193 55.803 -0.038 0.000 0.879 110 Q CB 1.836 30.564 28.738 -0.016 0.000 1.344 110 Q HN 1.841 nan 8.270 nan 0.000 0.464 111 G N 0.140 108.959 108.800 0.032 0.000 2.447 111 G HA2 -0.175 3.786 3.960 0.001 0.000 0.220 111 G HA3 -0.175 3.786 3.960 0.001 0.000 0.220 111 G C -0.276 174.659 174.900 0.058 0.000 1.261 111 G CA -0.386 44.745 45.100 0.053 0.000 1.000 111 G HN 0.815 nan 8.290 nan 0.000 0.515 112 T N -1.383 113.212 114.554 0.068 0.000 2.726 112 T HA 0.494 4.845 4.350 0.001 0.000 0.294 112 T C 1.265 176.019 174.700 0.091 0.000 1.013 112 T CA 0.875 63.016 62.100 0.067 0.000 0.996 112 T CB 1.111 70.018 68.868 0.064 0.000 1.016 112 T HN 0.561 nan 8.240 nan 0.000 0.529 113 E N 0.593 120.841 120.200 0.079 0.000 2.110 113 E HA -0.120 4.230 4.350 0.001 0.000 0.193 113 E C 2.172 178.868 176.600 0.160 0.000 0.988 113 E CA 1.083 57.540 56.400 0.096 0.000 0.804 113 E CB -0.158 29.567 29.700 0.041 0.000 0.745 113 E HN 0.680 nan 8.360 nan 0.000 0.458 114 E N 0.585 120.871 120.200 0.143 0.000 2.150 114 E HA -0.169 4.182 4.350 0.001 0.000 0.193 114 E C 1.967 178.714 176.600 0.245 0.000 0.985 114 E CA 0.584 57.104 56.400 0.200 0.000 0.814 114 E CB -0.093 29.688 29.700 0.135 0.000 0.752 114 E HN 0.456 nan 8.360 nan 0.000 0.466 115 E N 1.250 121.564 120.200 0.191 0.000 2.072 115 E HA -0.118 4.233 4.350 0.001 0.000 0.190 115 E C 1.780 178.533 176.600 0.255 0.000 0.982 115 E CA 0.773 57.287 56.400 0.191 0.000 0.803 115 E CB 0.198 29.984 29.700 0.143 0.000 0.755 115 E HN 0.094 nan 8.360 nan 0.000 0.453 116 K N 0.151 120.704 120.400 0.256 0.000 2.097 116 K HA -0.144 4.177 4.320 0.001 0.000 0.205 116 K C 1.997 178.896 176.600 0.498 0.000 1.050 116 K CA 1.202 57.672 56.287 0.304 0.000 0.938 116 K CB -0.354 32.293 32.500 0.245 0.000 0.718 116 K HN 0.395 nan 8.250 nan 0.000 0.442 117 W N 1.630 123.071 121.300 0.234 0.000 2.355 117 W HA -0.195 4.466 4.660 0.002 0.000 0.309 117 W C 1.912 178.589 176.519 0.263 0.000 1.206 117 W CA 1.431 58.906 57.345 0.216 0.000 1.284 117 W CB -0.077 29.438 29.460 0.092 0.000 1.145 117 W HN 0.088 nan 8.180 nan 0.000 0.502 118 A N 0.234 123.147 122.820 0.156 0.000 1.978 118 A HA -0.253 4.067 4.320 0.001 0.000 0.220 118 A C 1.786 179.380 177.584 0.017 0.000 1.170 118 A CA 1.620 53.657 52.037 -0.001 0.000 0.636 118 A CB -1.475 17.578 19.000 0.088 0.000 0.810 118 A HN 0.425 nan 8.150 nan 0.000 0.448 119 F N -0.894 119.053 119.950 -0.005 0.000 2.134 119 F HA -0.086 4.442 4.527 0.001 0.000 0.299 119 F C 1.905 177.632 175.800 -0.122 0.000 1.097 119 F CA 1.454 59.423 58.000 -0.051 0.000 1.264 119 F CB -0.373 38.606 39.000 -0.035 0.000 1.001 119 F HN 0.247 nan 8.300 nan 0.000 0.479 120 F N 0.615 120.628 119.950 0.105 0.000 2.134 120 F HA -0.238 4.289 4.527 0.001 0.000 0.299 120 F C 2.533 178.193 175.800 -0.232 0.000 1.097 120 F CA 1.793 59.760 58.000 -0.054 0.000 1.264 120 F CB -0.753 38.161 39.000 -0.143 0.000 1.001 120 F HN -0.001 nan 8.300 nan 0.000 0.479 121 Q N -0.453 119.196 119.800 -0.252 0.000 2.124 121 Q HA -0.225 4.116 4.340 0.001 0.000 0.202 121 Q C 2.299 178.220 176.000 -0.132 0.000 0.977 121 Q CA 1.494 57.130 55.803 -0.278 0.000 0.850 121 Q CB -0.293 28.210 28.738 -0.391 0.000 0.901 121 Q HN 0.379 nan 8.270 nan 0.000 0.429 122 R N 0.440 120.854 120.500 -0.143 0.000 2.070 122 R HA -0.137 4.204 4.340 0.001 0.000 0.233 122 R C 2.136 178.361 176.300 -0.124 0.000 1.137 122 R CA 1.410 57.420 56.100 -0.151 0.000 0.945 122 R CB -0.226 29.927 30.300 -0.245 0.000 0.845 122 R HN 0.077 nan 8.270 nan 0.000 0.430 123 V N 1.634 121.470 119.914 -0.130 0.000 2.343 123 V HA -0.246 3.875 4.120 0.001 0.000 0.247 123 V C 2.659 178.704 176.094 -0.083 0.000 1.051 123 V CA 2.171 64.420 62.300 -0.084 0.000 1.036 123 V CB -0.760 31.031 31.823 -0.053 0.000 0.654 123 V HN 0.439 nan 8.190 nan 0.000 0.451 124 R N 0.248 120.744 120.500 -0.007 0.000 2.083 124 R HA -0.231 4.110 4.340 0.001 0.000 0.237 124 R C 1.969 178.371 176.300 0.169 0.000 1.137 124 R CA 2.451 58.632 56.100 0.135 0.000 0.951 124 R CB -0.420 29.971 30.300 0.151 0.000 0.851 124 R HN 0.479 nan 8.270 nan 0.000 0.434 125 D N 0.094 120.525 120.400 0.051 0.000 2.178 125 D HA -0.106 4.535 4.640 0.001 0.000 0.202 125 D C 1.728 177.932 176.300 -0.160 0.000 0.974 125 D CA 1.120 55.096 54.000 -0.041 0.000 0.841 125 D CB -0.019 40.763 40.800 -0.030 0.000 0.953 125 D HN 0.440 nan 8.370 nan 0.000 0.478 126 E N -0.012 120.119 120.200 -0.115 0.000 2.072 126 E HA -0.087 4.264 4.350 0.001 0.000 0.191 126 E C 2.193 178.695 176.600 -0.164 0.000 0.985 126 E CA 0.485 56.854 56.400 -0.051 0.000 0.801 126 E CB 0.036 29.817 29.700 0.136 0.000 0.750 126 E HN 0.312 nan 8.360 nan 0.000 0.452 127 I N 0.891 121.180 120.570 -0.468 0.000 2.252 127 I HA -0.172 3.999 4.170 0.001 0.000 0.245 127 I C 2.560 178.352 176.117 -0.541 0.000 1.102 127 I CA 1.160 62.049 61.300 -0.685 0.000 1.385 127 I CB -0.510 37.113 38.000 -0.627 0.000 1.064 127 I HN 0.164 nan 8.210 nan 0.000 0.414 128 G N 0.515 108.798 108.800 -0.861 0.000 2.418 128 G HA2 -0.313 3.647 3.960 0.001 0.000 0.217 128 G HA3 -0.313 3.647 3.960 0.001 0.000 0.217 128 G C 1.416 175.854 174.900 -0.769 0.000 1.158 128 G CA 1.083 45.278 45.100 -1.509 0.000 0.771 128 G HN 0.306 nan 8.290 nan 0.000 0.545 129 N N 0.032 118.413 118.700 -0.531 0.000 2.188 129 N HA -0.073 4.668 4.740 0.001 0.000 0.184 129 N C 2.166 177.454 175.510 -0.370 0.000 1.018 129 N CA 0.927 53.745 53.050 -0.387 0.000 0.858 129 N CB -0.148 38.185 38.487 -0.257 0.000 0.989 129 N HN 0.180 nan 8.380 nan 0.000 0.426 130 R N 0.252 120.538 120.500 -0.356 0.000 2.090 130 R HA 0.152 4.493 4.340 0.001 0.000 0.228 130 R C 1.864 177.903 176.300 -0.434 0.000 1.110 130 R CA 0.979 56.805 56.100 -0.456 0.000 0.973 130 R CB -0.537 29.433 30.300 -0.551 0.000 0.869 130 R HN 0.283 nan 8.270 nan 0.000 0.440 131 L N 0.219 121.260 121.223 -0.304 0.000 2.156 131 L HA -0.052 4.289 4.340 0.001 0.000 0.208 131 L C 2.428 179.121 176.870 -0.294 0.000 1.095 131 L CA 1.255 56.051 54.840 -0.073 0.000 0.770 131 L CB -0.337 41.764 42.059 0.070 0.000 0.914 131 L HN 0.233 nan 8.230 nan 0.000 0.439 132 K N 0.422 120.416 120.400 -0.677 0.000 2.057 132 K HA -0.252 4.069 4.320 0.001 0.000 0.206 132 K C 2.016 178.394 176.600 -0.370 0.000 1.050 132 K CA 1.568 57.356 56.287 -0.832 0.000 0.935 132 K CB 0.030 32.060 32.500 -0.783 0.000 0.715 132 K HN 0.268 nan 8.250 nan 0.000 0.439 133 E N -0.278 119.761 120.200 -0.270 0.000 2.077 133 E HA -0.219 4.132 4.350 0.001 0.000 0.193 133 E C 1.872 178.435 176.600 -0.063 0.000 0.989 133 E CA 1.120 57.423 56.400 -0.162 0.000 0.800 133 E CB -0.205 29.390 29.700 -0.174 0.000 0.746 133 E HN 0.354 nan 8.360 nan 0.000 0.452 134 F N 1.190 121.070 119.950 -0.117 0.000 2.134 134 F HA -0.113 4.414 4.527 0.000 0.000 0.299 134 F C 2.090 177.896 175.800 0.010 0.000 1.097 134 F CA 1.627 59.643 58.000 0.027 0.000 1.264 134 F CB -0.509 38.610 39.000 0.199 0.000 1.001 134 F HN 0.087 nan 8.300 nan 0.000 0.479 135 A N -0.113 122.677 122.820 -0.050 0.000 1.972 135 A HA -0.176 4.144 4.320 0.001 0.000 0.219 135 A C 2.084 179.595 177.584 -0.123 0.000 1.169 135 A CA 1.892 53.876 52.037 -0.088 0.000 0.635 135 A CB -0.711 18.288 19.000 -0.003 0.000 0.810 135 A HN 0.591 nan 8.150 nan 0.000 0.446 136 E N -1.195 118.927 120.200 -0.130 0.000 2.190 136 E HA -0.061 4.290 4.350 0.001 0.000 0.191 136 E C 1.911 178.451 176.600 -0.101 0.000 0.978 136 E CA 1.308 57.649 56.400 -0.098 0.000 0.839 136 E CB -0.029 29.615 29.700 -0.094 0.000 0.787 136 E HN 0.790 nan 8.360 nan 0.000 0.473 137 T N -3.748 110.728 114.554 -0.131 0.000 2.971 137 T HA 0.285 4.636 4.350 0.001 0.000 0.252 137 T C 1.579 176.191 174.700 -0.145 0.000 1.022 137 T CA 0.440 62.478 62.100 -0.104 0.000 0.980 137 T CB 0.861 69.691 68.868 -0.063 0.000 1.044 137 T HN 0.220 nan 8.240 nan 0.000 0.501 138 G N 1.021 109.624 108.800 -0.329 0.000 2.162 138 G HA2 -0.218 3.743 3.960 0.001 0.000 0.260 138 G HA3 -0.218 3.743 3.960 0.001 0.000 0.260 138 G C -0.051 174.711 174.900 -0.229 0.000 0.976 138 G CA 0.581 45.406 45.100 -0.457 0.000 0.655 138 G HN 0.742 nan 8.290 nan 0.000 0.533 139 K N 0.000 120.381 120.400 -0.031 0.000 2.780 139 K HA 0.000 4.321 4.320 0.001 0.000 0.191 139 K CA 0.000 56.439 56.287 0.254 0.000 0.838 139 K CB 0.000 32.580 32.500 0.134 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543