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 2atz_1_A DATA FIRST_RESID 3 DATA SEQUENCE EXELKLIKID TSHYFEKKPG LGERVDYAGR CFYNKFQRVN AXLTSSLIQK DATA SEQUENCE HLKREIEIAH NLILRNDKVE NIVFDYNGRN PERFYHKAQL LLREEGFXNF DATA SEQUENCE TAYNTKTPGH LHLYVHKGHT ELGEGERLVK TLSXKLAQGL PKEWKVFPSN DATA SEQUENCE EWPKEFNILA LPYEVFAKER GSSWAK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.643 176.600 0.072 0.000 1.382 3 E CA 0.000 56.435 56.400 0.059 0.000 0.976 3 E CB 0.000 29.724 29.700 0.040 0.000 0.812 6 L N 1.352 122.565 121.223 -0.016 0.000 2.319 6 L HA 0.621 4.958 4.340 -0.004 0.000 0.281 6 L C -0.704 176.144 176.870 -0.036 0.000 1.005 6 L CA -0.828 53.987 54.840 -0.040 0.000 0.828 6 L CB 1.412 43.442 42.059 -0.048 0.000 1.227 6 L HN 0.234 nan 8.230 nan 0.000 0.415 7 K N 2.415 122.787 120.400 -0.048 0.000 2.164 7 K HA 0.542 4.860 4.320 -0.004 0.000 0.258 7 K C -0.823 175.723 176.600 -0.090 0.000 0.951 7 K CA -0.502 55.770 56.287 -0.026 0.000 0.844 7 K CB 1.599 34.152 32.500 0.089 0.000 1.099 7 K HN 0.275 nan 8.250 nan 0.000 0.435 8 L N 4.882 126.053 121.223 -0.087 0.000 2.387 8 L HA 0.256 4.593 4.340 -0.004 0.000 0.267 8 L C 0.341 177.120 176.870 -0.151 0.000 1.197 8 L CA 0.485 55.254 54.840 -0.118 0.000 1.070 8 L CB -0.222 41.779 42.059 -0.098 0.000 1.349 8 L HN 0.723 nan 8.230 nan 0.000 0.422 9 I N 1.635 122.106 120.570 -0.165 0.000 3.176 9 I HA -0.131 4.036 4.170 -0.004 0.000 0.275 9 I C 0.928 177.044 176.117 -0.002 0.000 1.298 9 I CA 0.287 61.523 61.300 -0.107 0.000 1.445 9 I CB -0.422 37.356 38.000 -0.370 0.000 1.075 9 I HN 0.535 nan 8.210 nan 0.000 0.482 10 K N 1.002 121.377 120.400 -0.042 0.000 3.244 10 K HA -0.186 4.132 4.320 -0.004 0.000 0.270 10 K C -0.110 176.498 176.600 0.014 0.000 1.016 10 K CA 0.205 56.497 56.287 0.009 0.000 0.754 10 K CB -1.831 30.717 32.500 0.080 0.000 1.326 10 K HN 0.345 nan 8.250 nan 0.000 0.465 11 I N 1.420 121.934 120.570 -0.093 0.000 2.741 11 I HA -0.097 4.070 4.170 -0.004 0.000 0.288 11 I C 1.043 177.148 176.117 -0.020 0.000 1.192 11 I CA 0.131 61.352 61.300 -0.131 0.000 1.426 11 I CB 0.188 37.996 38.000 -0.320 0.000 1.367 11 I HN 0.136 nan 8.210 nan 0.000 0.563 12 D N 5.416 125.845 120.400 0.050 0.000 2.346 12 D HA 0.002 4.639 4.640 -0.004 0.000 0.260 12 D C 1.028 177.315 176.300 -0.021 0.000 1.252 12 D CA -0.060 53.963 54.000 0.037 0.000 0.895 12 D CB 0.885 41.727 40.800 0.070 0.000 1.097 12 D HN 0.626 nan 8.370 nan 0.000 0.489 13 T N -0.516 114.035 114.554 -0.005 0.000 3.122 13 T HA -0.013 4.334 4.350 -0.004 0.000 0.250 13 T C 1.662 176.385 174.700 0.038 0.000 1.067 13 T CA 0.349 62.444 62.100 -0.008 0.000 0.966 13 T CB -0.167 68.691 68.868 -0.017 0.000 1.002 13 T HN 0.235 nan 8.240 nan 0.000 0.542 14 S N 1.459 117.202 115.700 0.071 0.000 2.423 14 S HA -0.056 4.411 4.470 -0.004 0.000 0.231 14 S C 0.879 175.601 174.600 0.204 0.000 1.014 14 S CA 0.399 58.685 58.200 0.145 0.000 0.965 14 S CB -0.719 62.607 63.200 0.209 0.000 0.785 14 S HN 0.939 nan 8.310 nan 0.000 0.495 15 H N -1.467 117.632 119.070 0.048 0.000 2.948 15 H HA 0.601 5.155 4.556 -0.003 0.000 0.315 15 H C -1.019 174.351 175.328 0.071 0.000 1.360 15 H CA -1.075 54.956 56.048 -0.029 0.000 1.125 15 H CB 0.418 30.069 29.762 -0.185 0.000 1.844 15 H HN 0.356 nan 8.280 nan 0.000 0.529 16 Y N -0.976 119.184 120.300 -0.232 0.000 2.764 16 Y HA 0.714 5.264 4.550 -0.000 0.000 0.331 16 Y C -2.190 173.509 175.900 -0.336 0.000 1.280 16 Y CA -1.529 56.457 58.100 -0.190 0.000 1.065 16 Y CB 1.279 39.704 38.460 -0.059 0.000 1.319 16 Y HN 0.398 nan 8.280 nan 0.000 0.453 17 F N 0.813 120.879 119.950 0.194 0.000 2.540 17 F HA 0.493 5.017 4.527 -0.006 0.000 0.317 17 F C -0.316 175.724 175.800 0.399 0.000 1.104 17 F CA -0.748 57.362 58.000 0.184 0.000 0.913 17 F CB 2.317 41.398 39.000 0.135 0.000 1.170 17 F HN 0.596 nan 8.300 nan 0.000 0.450 18 E N 3.383 123.835 120.200 0.420 0.000 2.187 18 E HA 0.244 4.592 4.350 -0.004 0.000 0.268 18 E C -1.052 175.536 176.600 -0.021 0.000 0.896 18 E CA -0.884 55.685 56.400 0.281 0.000 0.766 18 E CB 1.438 31.256 29.700 0.197 0.000 1.142 18 E HN 0.530 nan 8.360 nan 0.000 0.408 19 K N 3.443 123.632 120.400 -0.351 0.000 2.298 19 K HA 0.142 4.459 4.320 -0.004 0.000 0.280 19 K C -0.676 175.731 176.600 -0.321 0.000 1.032 19 K CA -0.314 55.492 56.287 -0.801 0.000 0.958 19 K CB 0.609 32.518 32.500 -0.984 0.000 0.978 19 K HN 0.282 nan 8.250 nan 0.000 0.472 20 K N 3.876 124.112 120.400 -0.273 0.000 2.259 20 K HA 0.432 4.750 4.320 -0.004 0.000 0.249 20 K C -2.442 174.098 176.600 -0.101 0.000 0.942 20 K CA -2.257 53.956 56.287 -0.124 0.000 0.816 20 K CB 1.326 33.785 32.500 -0.068 0.000 1.155 20 K HN 0.489 nan 8.250 nan 0.000 0.428 21 P HA 0.315 nan 4.420 nan 0.000 0.270 21 P C -0.133 177.153 177.300 -0.023 0.000 1.223 21 P CA 0.217 63.292 63.100 -0.041 0.000 0.785 21 P CB 0.482 32.165 31.700 -0.028 0.000 0.923 22 G N -0.154 108.636 108.800 -0.016 0.000 2.423 22 G HA2 0.203 4.160 3.960 -0.004 0.000 0.684 22 G HA3 0.203 4.160 3.960 -0.004 0.000 0.684 22 G C -0.847 174.055 174.900 0.003 0.000 1.309 22 G CA -0.517 44.582 45.100 -0.002 0.000 0.950 22 G HN 0.609 nan 8.290 nan 0.000 0.587 23 L N -0.672 120.550 121.223 -0.003 0.000 5.583 23 L HA 0.079 4.416 4.340 -0.004 0.000 0.053 23 L C 1.643 178.576 176.870 0.105 0.000 3.224 23 L CA 3.109 57.958 54.840 0.016 0.000 1.278 23 L CB -1.635 40.444 42.059 0.032 0.000 3.122 23 L HN 3.240 nan 8.230 nan 0.000 1.059 24 G N 0.756 109.641 108.800 0.142 0.000 2.692 24 G HA2 -0.101 3.856 3.960 -0.004 0.000 0.686 24 G HA3 -0.101 3.856 3.960 -0.004 0.000 0.686 24 G C -0.548 174.529 174.900 0.295 0.000 1.243 24 G CA 0.281 45.509 45.100 0.214 0.000 0.782 24 G HN 0.800 nan 8.290 nan 0.000 0.625 25 E N 0.354 120.684 120.200 0.217 0.000 2.289 25 E HA 0.387 4.735 4.350 -0.004 0.000 0.278 25 E C 1.032 177.697 176.600 0.108 0.000 1.032 25 E CA -0.731 55.771 56.400 0.170 0.000 0.854 25 E CB 0.513 30.282 29.700 0.116 0.000 1.046 25 E HN 0.626 nan 8.360 nan 0.000 0.409 26 R N 3.023 123.528 120.500 0.007 0.000 2.522 26 R HA 0.126 4.463 4.340 -0.004 0.000 0.284 26 R C -1.216 175.023 176.300 -0.102 0.000 1.032 26 R CA -0.082 55.834 56.100 -0.308 0.000 1.049 26 R CB 0.476 30.631 30.300 -0.242 0.000 0.956 26 R HN 0.261 nan 8.270 nan 0.000 0.422 27 V N 4.595 124.458 119.914 -0.086 0.000 2.531 27 V HA 0.229 4.346 4.120 -0.004 0.000 0.301 27 V C -0.820 175.331 176.094 0.095 0.000 1.034 27 V CA -0.951 61.387 62.300 0.063 0.000 0.865 27 V CB 1.923 33.841 31.823 0.159 0.000 0.995 27 V HN 0.812 nan 8.190 nan 0.000 0.424 28 D N 3.197 123.656 120.400 0.099 0.000 2.198 28 D HA 0.476 5.113 4.640 -0.004 0.000 0.245 28 D C -1.077 175.358 176.300 0.225 0.000 1.079 28 D CA 0.105 54.187 54.000 0.136 0.000 0.854 28 D CB 2.159 42.996 40.800 0.063 0.000 1.148 28 D HN 0.600 nan 8.370 nan 0.000 0.456 29 Y N 0.431 120.811 120.300 0.132 0.000 2.401 29 Y HA 0.376 4.924 4.550 -0.004 0.000 0.330 29 Y C -0.034 175.920 175.900 0.091 0.000 1.071 29 Y CA -0.781 57.356 58.100 0.063 0.000 1.049 29 Y CB 1.386 39.801 38.460 -0.075 0.000 1.239 29 Y HN 0.584 nan 8.280 nan 0.000 0.437 30 A N 3.787 126.327 122.820 -0.467 0.000 2.748 30 A HA 0.007 4.324 4.320 -0.004 0.000 0.297 30 A C 1.694 179.209 177.584 -0.116 0.000 1.508 30 A CA 1.908 53.727 52.037 -0.363 0.000 0.799 30 A CB -2.170 16.517 19.000 -0.523 0.000 1.011 30 A HN 2.626 nan 8.150 nan 0.000 0.500 31 G N -2.833 105.934 108.800 -0.055 0.000 2.176 31 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.253 31 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.253 31 G C 0.159 175.056 174.900 -0.004 0.000 0.979 31 G CA 0.745 45.829 45.100 -0.027 0.000 0.641 31 G HN 1.131 nan 8.290 nan 0.000 0.530 32 R N -0.921 119.604 120.500 0.042 0.000 2.873 32 R HA 0.657 4.995 4.340 -0.004 0.000 0.264 32 R C -0.601 175.684 176.300 -0.026 0.000 1.026 32 R CA -0.420 55.670 56.100 -0.016 0.000 1.002 32 R CB 1.504 31.793 30.300 -0.019 0.000 1.174 32 R HN 0.181 nan 8.270 nan 0.000 0.488 33 C N 1.929 121.092 119.300 -0.228 0.000 2.319 33 C HA 0.632 5.090 4.460 -0.004 0.000 0.335 33 C C -0.723 173.940 174.990 -0.544 0.000 1.274 33 C CA -0.292 58.586 59.018 -0.234 0.000 1.806 33 C CB -0.484 27.185 27.740 -0.118 0.000 2.329 33 C HN 0.558 nan 8.230 nan 0.000 0.524 34 F N 2.189 122.020 119.950 -0.199 0.000 2.551 34 F HA 0.481 5.006 4.527 -0.004 0.000 0.316 34 F C -0.505 175.133 175.800 -0.270 0.000 1.089 34 F CA -0.624 57.276 58.000 -0.166 0.000 0.915 34 F CB 1.115 39.883 39.000 -0.386 0.000 1.186 34 F HN 0.468 nan 8.300 nan 0.000 0.456 35 Y N 1.535 122.050 120.300 0.360 0.000 2.356 35 Y HA 0.291 4.838 4.550 -0.005 0.000 0.334 35 Y C -0.031 176.127 175.900 0.430 0.000 0.958 35 Y CA -0.901 57.391 58.100 0.319 0.000 1.196 35 Y CB 1.078 39.644 38.460 0.177 0.000 1.137 35 Y HN 0.423 nan 8.280 nan 0.000 0.485 36 N N 3.299 122.262 118.700 0.439 0.000 2.420 36 N HA 0.141 4.879 4.740 -0.004 0.000 0.249 36 N C 0.090 175.681 175.510 0.135 0.000 1.033 36 N CA -0.157 53.025 53.050 0.220 0.000 0.944 36 N CB 0.779 39.356 38.487 0.151 0.000 1.113 36 N HN 0.619 nan 8.380 nan 0.000 0.502 37 K N 2.290 122.751 120.400 0.101 0.000 2.374 37 K HA 0.151 4.469 4.320 -0.004 0.000 0.196 37 K C -0.411 176.129 176.600 -0.100 0.000 1.023 37 K CA 0.266 56.573 56.287 0.033 0.000 1.103 37 K CB 0.369 32.884 32.500 0.026 0.000 0.848 37 K HN 0.379 nan 8.250 nan 0.000 0.528 38 F N 1.168 121.068 119.950 -0.083 0.000 2.458 38 F HA 0.269 4.792 4.527 -0.006 0.000 0.336 38 F C 0.164 175.997 175.800 0.055 0.000 1.114 38 F CA -0.865 57.124 58.000 -0.018 0.000 0.987 38 F CB 1.701 40.656 39.000 -0.074 0.000 1.130 38 F HN -0.191 nan 8.300 nan 0.000 0.458 39 Q N 3.708 123.641 119.800 0.222 0.000 2.290 39 Q HA 0.335 4.672 4.340 -0.004 0.000 0.259 39 Q C -0.276 175.787 176.000 0.106 0.000 0.941 39 Q CA -0.982 54.906 55.803 0.141 0.000 0.912 39 Q CB 1.190 29.950 28.738 0.036 0.000 1.244 39 Q HN 0.618 nan 8.270 nan 0.000 0.441 40 R N 2.448 122.959 120.500 0.020 0.000 2.489 40 R HA 0.220 4.558 4.340 -0.004 0.000 0.287 40 R C -1.331 174.715 176.300 -0.424 0.000 1.053 40 R CA -0.026 55.801 56.100 -0.455 0.000 1.036 40 R CB 0.484 30.557 30.300 -0.378 0.000 0.966 40 R HN 0.407 nan 8.270 nan 0.000 0.432 41 V N 5.485 125.003 119.914 -0.660 0.000 2.350 41 V HA 0.169 4.286 4.120 -0.004 0.000 0.285 41 V C -0.355 175.427 176.094 -0.520 0.000 1.014 41 V CA -0.934 60.995 62.300 -0.618 0.000 0.831 41 V CB 1.566 32.808 31.823 -0.969 0.000 1.000 41 V HN 0.829 nan 8.190 nan 0.000 0.433 42 N N 4.506 123.032 118.700 -0.291 0.000 3.254 42 N HA 0.471 5.209 4.740 -0.004 0.000 0.308 42 N C 0.059 175.516 175.510 -0.088 0.000 1.281 42 N CA 0.214 53.163 53.050 -0.170 0.000 1.212 42 N CB 1.139 39.542 38.487 -0.139 0.000 1.478 42 N HN 0.842 nan 8.380 nan 0.000 0.548 46 T N -0.591 113.882 114.554 -0.136 0.000 2.847 46 T HA 0.394 4.742 4.350 -0.004 0.000 0.279 46 T C 1.077 175.718 174.700 -0.097 0.000 0.984 46 T CA 0.260 62.309 62.100 -0.086 0.000 0.988 46 T CB 1.519 70.352 68.868 -0.059 0.000 1.040 46 T HN 0.424 nan 8.240 nan 0.000 0.528 47 S N 0.149 115.810 115.700 -0.066 0.000 2.370 47 S HA -0.143 4.325 4.470 -0.004 0.000 0.226 47 S C 2.253 176.821 174.600 -0.053 0.000 1.033 47 S CA 1.686 59.852 58.200 -0.058 0.000 1.011 47 S CB -0.877 62.299 63.200 -0.039 0.000 0.852 47 S HN 0.825 nan 8.310 nan 0.000 0.457 48 S N 0.845 116.516 115.700 -0.047 0.000 2.365 48 S HA -0.089 4.378 4.470 -0.004 0.000 0.225 48 S C 1.815 176.385 174.600 -0.050 0.000 1.039 48 S CA 1.481 59.658 58.200 -0.038 0.000 1.033 48 S CB -0.536 62.646 63.200 -0.030 0.000 0.887 48 S HN 0.530 nan 8.310 nan 0.000 0.447 49 L N 0.615 121.782 121.223 -0.093 0.000 2.046 49 L HA -0.083 4.255 4.340 -0.004 0.000 0.208 49 L C 2.400 179.212 176.870 -0.097 0.000 1.077 49 L CA 1.289 56.048 54.840 -0.136 0.000 0.747 49 L CB -0.525 41.348 42.059 -0.310 0.000 0.896 49 L HN 0.381 nan 8.230 nan 0.000 0.432 50 I N -0.788 119.720 120.570 -0.102 0.000 2.226 50 I HA -0.278 3.890 4.170 -0.004 0.000 0.245 50 I C 2.647 178.774 176.117 0.018 0.000 1.100 50 I CA 1.014 62.276 61.300 -0.063 0.000 1.374 50 I CB -0.339 37.603 38.000 -0.098 0.000 1.057 50 I HN 0.332 nan 8.210 nan 0.000 0.413 51 Q N 0.676 120.477 119.800 0.001 0.000 2.170 51 Q HA -0.230 4.107 4.340 -0.004 0.000 0.203 51 Q C 2.146 178.167 176.000 0.035 0.000 0.976 51 Q CA 1.385 57.199 55.803 0.019 0.000 0.858 51 Q CB -0.314 28.427 28.738 0.004 0.000 0.907 51 Q HN 0.497 nan 8.270 nan 0.000 0.433 52 K N -0.102 120.316 120.400 0.031 0.000 2.062 52 K HA -0.151 4.167 4.320 -0.004 0.000 0.205 52 K C 2.198 178.834 176.600 0.060 0.000 1.051 52 K CA 0.832 57.139 56.287 0.033 0.000 0.941 52 K CB -0.125 32.387 32.500 0.020 0.000 0.719 52 K HN 0.246 nan 8.250 nan 0.000 0.440 53 H N 0.891 119.960 119.070 -0.002 0.000 2.319 53 H HA -0.138 4.414 4.556 -0.007 0.000 0.299 53 H C 1.854 177.246 175.328 0.107 0.000 1.092 53 H CA 1.914 57.978 56.048 0.028 0.000 1.302 53 H CB -0.072 29.664 29.762 -0.044 0.000 1.373 53 H HN 0.165 nan 8.280 nan 0.000 0.497 54 L N 0.402 121.695 121.223 0.117 0.000 2.265 54 L HA -0.132 4.206 4.340 -0.004 0.000 0.215 54 L C 2.353 179.283 176.870 0.100 0.000 1.117 54 L CA 1.026 55.955 54.840 0.149 0.000 0.782 54 L CB -0.152 41.984 42.059 0.128 0.000 0.914 54 L HN 0.156 nan 8.230 nan 0.000 0.441 55 K N -0.057 120.370 120.400 0.046 0.000 2.426 55 K HA 0.085 4.402 4.320 -0.004 0.000 0.193 55 K C 0.090 176.686 176.600 -0.007 0.000 1.028 55 K CA -0.185 56.113 56.287 0.018 0.000 1.047 55 K CB 0.369 32.877 32.500 0.014 0.000 0.821 55 K HN 0.088 nan 8.250 nan 0.000 0.513 56 R N -0.107 120.381 120.500 -0.020 0.000 3.641 56 R HA -0.222 4.115 4.340 -0.004 0.000 0.286 56 R C -0.193 176.090 176.300 -0.028 0.000 1.153 56 R CA 0.929 57.000 56.100 -0.049 0.000 0.775 56 R CB -2.799 27.456 30.300 -0.075 0.000 1.215 56 R HN 0.498 nan 8.270 nan 0.000 0.474 57 E N 0.021 120.215 120.200 -0.010 0.000 2.318 57 E HA 0.237 4.585 4.350 -0.004 0.000 0.193 57 E C 1.021 177.630 176.600 0.014 0.000 0.998 57 E CA 0.647 57.047 56.400 0.001 0.000 0.859 57 E CB 0.392 30.096 29.700 0.007 0.000 0.812 57 E HN 0.415 nan 8.360 nan 0.000 0.492 58 I N 0.035 120.622 120.570 0.028 0.000 3.102 58 I HA 0.178 4.345 4.170 -0.004 0.000 0.310 58 I C -1.778 174.408 176.117 0.114 0.000 1.246 58 I CA -0.873 60.467 61.300 0.067 0.000 0.979 58 I CB 2.533 40.587 38.000 0.089 0.000 1.267 58 I HN -0.235 nan 8.210 nan 0.000 0.451 59 E N 6.278 126.582 120.200 0.173 0.000 2.267 59 E HA 0.511 4.858 4.350 -0.004 0.000 0.248 59 E C -1.812 175.018 176.600 0.384 0.000 0.899 59 E CA -0.412 56.172 56.400 0.306 0.000 0.764 59 E CB 1.044 30.839 29.700 0.157 0.000 1.227 59 E HN 0.479 nan 8.360 nan 0.000 0.421 60 I N 2.972 123.837 120.570 0.491 0.000 2.562 60 I HA 0.674 4.841 4.170 -0.004 0.000 0.301 60 I C -0.211 176.007 176.117 0.168 0.000 1.003 60 I CA -0.992 60.486 61.300 0.298 0.000 1.127 60 I CB 1.962 40.004 38.000 0.070 0.000 1.304 60 I HN 0.579 nan 8.210 nan 0.000 0.446 61 A N 4.800 127.789 122.820 0.282 0.000 2.374 61 A HA 0.634 4.952 4.320 -0.004 0.000 0.317 61 A C -0.757 176.926 177.584 0.165 0.000 1.094 61 A CA -0.568 51.510 52.037 0.067 0.000 0.765 61 A CB 1.011 19.834 19.000 -0.295 0.000 1.268 61 A HN 0.841 nan 8.150 nan 0.000 0.438 62 H N 1.324 120.377 119.070 -0.028 0.000 2.525 62 H HA 0.422 4.977 4.556 -0.001 0.000 0.340 62 H C -1.083 174.236 175.328 -0.015 0.000 1.168 62 H CA -0.875 55.178 56.048 0.008 0.000 1.247 62 H CB 1.185 30.915 29.762 -0.054 0.000 1.568 62 H HN 0.527 nan 8.280 nan 0.000 0.536 63 N N 2.061 120.772 118.700 0.020 0.000 2.406 63 N HA -0.010 4.727 4.740 -0.004 0.000 0.251 63 N C 0.846 176.334 175.510 -0.037 0.000 1.069 63 N CA -0.373 52.679 53.050 0.003 0.000 0.947 63 N CB 0.687 39.376 38.487 0.336 0.000 1.111 63 N HN 0.610 nan 8.380 nan 0.000 0.497 64 L N 4.960 126.080 121.223 -0.170 0.000 2.191 64 L HA 0.150 4.487 4.340 -0.004 0.000 0.212 64 L C 0.414 177.305 176.870 0.035 0.000 1.103 64 L CA 1.248 56.054 54.840 -0.057 0.000 0.769 64 L CB 0.007 42.003 42.059 -0.104 0.000 0.908 64 L HN 0.578 nan 8.230 nan 0.000 0.438 65 I N 0.663 121.259 120.570 0.043 0.000 2.304 65 I HA 0.159 4.327 4.170 -0.004 0.000 0.291 65 I C -0.244 175.919 176.117 0.077 0.000 1.018 65 I CA -0.425 60.907 61.300 0.052 0.000 1.260 65 I CB 0.707 38.735 38.000 0.046 0.000 1.390 65 I HN -0.025 nan 8.210 nan 0.000 0.475 66 L N 5.416 126.661 121.223 0.037 0.000 2.454 66 L HA 0.440 4.778 4.340 -0.004 0.000 0.256 66 L C 0.921 177.806 176.870 0.026 0.000 1.136 66 L CA -0.786 54.074 54.840 0.034 0.000 0.804 66 L CB 0.311 42.340 42.059 -0.050 0.000 1.181 66 L HN 0.590 nan 8.230 nan 0.000 0.469 67 R N 0.907 121.428 120.500 0.036 0.000 2.756 67 R HA -0.078 4.260 4.340 -0.004 0.000 0.264 67 R C 0.454 176.755 176.300 0.001 0.000 1.026 67 R CA 0.607 56.722 56.100 0.026 0.000 1.121 67 R CB -0.032 30.289 30.300 0.034 0.000 0.999 67 R HN 0.780 nan 8.270 nan 0.000 0.449 68 N N 1.652 120.355 118.700 0.006 0.000 2.782 68 N HA -0.202 4.535 4.740 -0.004 0.000 0.251 68 N C -1.149 174.358 175.510 -0.004 0.000 1.101 68 N CA 0.967 54.018 53.050 0.003 0.000 0.764 68 N CB -0.544 37.946 38.487 0.004 0.000 1.122 68 N HN 0.779 nan 8.380 nan 0.000 0.561 69 D N -0.231 120.167 120.400 -0.002 0.000 2.740 69 D HA -0.184 4.454 4.640 -0.004 0.000 0.231 69 D C -0.189 176.101 176.300 -0.017 0.000 1.194 69 D CA 1.372 55.370 54.000 -0.003 0.000 0.673 69 D CB -0.313 40.489 40.800 0.004 0.000 0.995 69 D HN 0.379 nan 8.370 nan 0.000 0.411 70 K N -0.386 119.985 120.400 -0.049 0.000 2.221 70 K HA 0.740 5.058 4.320 -0.004 0.000 0.243 70 K C 0.339 176.897 176.600 -0.070 0.000 0.968 70 K CA -0.932 55.305 56.287 -0.083 0.000 0.846 70 K CB 2.444 34.813 32.500 -0.218 0.000 1.141 70 K HN 0.070 nan 8.250 nan 0.000 0.434 71 V N -1.749 118.149 119.914 -0.027 0.000 2.735 71 V HA 0.431 4.548 4.120 -0.004 0.000 0.310 71 V C 0.628 176.778 176.094 0.093 0.000 1.061 71 V CA -0.642 61.675 62.300 0.029 0.000 0.913 71 V CB 2.244 34.099 31.823 0.053 0.000 1.005 71 V HN 0.656 nan 8.190 nan 0.000 0.428 72 E N 2.348 122.648 120.200 0.166 0.000 2.250 72 E HA 0.156 4.503 4.350 -0.004 0.000 0.192 72 E C -0.057 176.708 176.600 0.275 0.000 0.986 72 E CA 0.669 57.243 56.400 0.290 0.000 0.849 72 E CB 0.398 30.283 29.700 0.308 0.000 0.797 72 E HN 0.916 nan 8.360 nan 0.000 0.482 73 N N -0.267 118.581 118.700 0.246 0.000 2.229 73 N HA 0.366 5.103 4.740 -0.004 0.000 0.298 73 N C -0.560 175.018 175.510 0.114 0.000 1.114 73 N CA -0.546 52.654 53.050 0.250 0.000 0.776 73 N CB 2.417 41.159 38.487 0.424 0.000 1.501 73 N HN -0.082 nan 8.380 nan 0.000 0.474 74 I N -1.675 118.925 120.570 0.049 0.000 2.607 74 I HA 0.840 5.008 4.170 -0.004 0.000 0.305 74 I C -0.960 175.121 176.117 -0.060 0.000 0.995 74 I CA -1.031 60.248 61.300 -0.035 0.000 1.148 74 I CB 1.531 39.475 38.000 -0.095 0.000 1.323 74 I HN 0.082 nan 8.210 nan 0.000 0.461 75 V N 4.104 123.953 119.914 -0.108 0.000 2.760 75 V HA 0.427 4.545 4.120 -0.004 0.000 0.309 75 V C -0.882 175.192 176.094 -0.032 0.000 1.077 75 V CA -0.381 61.850 62.300 -0.115 0.000 0.910 75 V CB 1.889 33.461 31.823 -0.419 0.000 1.008 75 V HN 0.559 nan 8.190 nan 0.000 0.424 76 F N 2.265 122.255 119.950 0.065 0.000 2.410 76 F HA 0.457 4.981 4.527 -0.005 0.000 0.349 76 F C 0.274 176.205 175.800 0.218 0.000 1.117 76 F CA -0.263 57.841 58.000 0.174 0.000 1.104 76 F CB 1.385 40.499 39.000 0.190 0.000 1.122 76 F HN 0.583 nan 8.300 nan 0.000 0.483 77 D N 3.838 124.495 120.400 0.428 0.000 2.473 77 D HA 0.074 4.712 4.640 -0.004 0.000 0.226 77 D C -1.232 175.257 176.300 0.316 0.000 1.089 77 D CA -0.322 53.922 54.000 0.408 0.000 0.883 77 D CB 0.090 41.143 40.800 0.423 0.000 1.029 77 D HN 0.363 nan 8.370 nan 0.000 0.517 78 Y N 3.232 123.536 120.300 0.007 0.000 2.365 78 Y HA 0.341 4.888 4.550 -0.005 0.000 0.340 78 Y C -0.221 175.498 175.900 -0.302 0.000 1.016 78 Y CA -0.284 57.642 58.100 -0.290 0.000 1.196 78 Y CB 0.675 38.637 38.460 -0.830 0.000 1.167 78 Y HN 0.370 nan 8.280 nan 0.000 0.509 79 N N 3.757 121.894 118.700 -0.938 0.000 2.401 79 N HA 0.272 5.010 4.740 -0.004 0.000 0.264 79 N C 0.189 174.925 175.510 -1.291 0.000 1.238 79 N CA -0.204 52.049 53.050 -1.328 0.000 0.889 79 N CB 0.887 38.995 38.487 -0.632 0.000 1.196 79 N HN 0.768 nan 8.380 nan 0.000 0.511 80 G N 0.552 108.356 108.800 -1.660 0.000 2.702 80 G HA2 0.271 4.228 3.960 -0.004 0.000 0.254 80 G HA3 0.271 4.228 3.960 -0.004 0.000 0.254 80 G C 0.427 175.244 174.900 -0.139 0.000 1.380 80 G CA -0.631 44.017 45.100 -0.754 0.000 1.042 80 G HN 0.309 nan 8.290 nan 0.000 0.557 81 R N -0.803 119.775 120.500 0.131 0.000 2.565 81 R HA 0.275 4.612 4.340 -0.004 0.000 0.347 81 R C -0.191 176.275 176.300 0.277 0.000 1.010 81 R CA -0.430 55.798 56.100 0.214 0.000 1.126 81 R CB 0.289 30.673 30.300 0.140 0.000 1.331 81 R HN 0.260 nan 8.270 nan 0.000 0.552 82 N N 2.124 121.073 118.700 0.415 0.000 2.844 82 N HA 0.185 4.923 4.740 -0.004 0.000 0.268 82 N C -1.942 173.713 175.510 0.241 0.000 1.574 82 N CA -2.075 51.161 53.050 0.311 0.000 0.838 82 N CB 1.413 40.052 38.487 0.253 0.000 1.177 82 N HN -0.011 nan 8.380 nan 0.000 0.495 83 P HA -0.076 nan 4.420 nan 0.000 0.218 83 P C 0.526 177.888 177.300 0.104 0.000 1.149 83 P CA 1.095 64.146 63.100 -0.082 0.000 0.817 83 P CB 0.736 32.294 31.700 -0.237 0.000 0.785 84 E N 0.073 120.455 120.200 0.303 0.000 2.110 84 E HA -0.178 4.169 4.350 -0.004 0.000 0.193 84 E C 2.282 179.029 176.600 0.245 0.000 0.988 84 E CA 1.102 57.725 56.400 0.371 0.000 0.804 84 E CB -0.638 29.225 29.700 0.272 0.000 0.745 84 E HN 0.109 nan 8.360 nan 0.000 0.458 85 R N 0.101 120.699 120.500 0.163 0.000 2.062 85 R HA -0.060 4.278 4.340 -0.004 0.000 0.229 85 R C 1.971 178.307 176.300 0.061 0.000 1.128 85 R CA 1.047 57.217 56.100 0.117 0.000 0.960 85 R CB -0.847 29.528 30.300 0.126 0.000 0.855 85 R HN 0.234 nan 8.270 nan 0.000 0.432 86 F N 0.206 120.066 119.950 -0.150 0.000 2.063 86 F HA -0.287 4.237 4.527 -0.006 0.000 0.298 86 F C 1.974 177.617 175.800 -0.262 0.000 1.109 86 F CA 2.136 59.925 58.000 -0.352 0.000 1.212 86 F CB -0.903 37.487 39.000 -1.017 0.000 0.973 86 F HN 0.197 nan 8.300 nan 0.000 0.480 87 Y N 0.215 120.293 120.300 -0.370 0.000 2.200 87 Y HA -0.239 4.309 4.550 -0.003 0.000 0.290 87 Y C 2.941 178.678 175.900 -0.272 0.000 1.137 87 Y CA 2.295 60.194 58.100 -0.335 0.000 1.163 87 Y CB -1.153 37.395 38.460 0.147 0.000 0.988 87 Y HN 0.314 nan 8.280 nan 0.000 0.518 88 H N 0.688 119.643 119.070 -0.193 0.000 2.319 88 H HA -0.160 4.393 4.556 -0.005 0.000 0.299 88 H C 1.832 176.945 175.328 -0.360 0.000 1.092 88 H CA 2.254 58.160 56.048 -0.237 0.000 1.302 88 H CB 0.177 29.899 29.762 -0.066 0.000 1.373 88 H HN 0.382 nan 8.280 nan 0.000 0.497 89 K N 0.090 120.295 120.400 -0.326 0.000 2.103 89 K HA -0.015 4.302 4.320 -0.004 0.000 0.204 89 K C 2.450 178.691 176.600 -0.599 0.000 1.052 89 K CA 0.735 56.796 56.287 -0.377 0.000 0.945 89 K CB 0.009 32.370 32.500 -0.232 0.000 0.722 89 K HN 0.207 nan 8.250 nan 0.000 0.443 90 A N 2.674 124.944 122.820 -0.915 0.000 1.858 90 A HA -0.261 4.057 4.320 -0.004 0.000 0.216 90 A C 2.294 179.310 177.584 -0.947 0.000 1.190 90 A CA 1.808 53.178 52.037 -1.112 0.000 0.617 90 A CB -0.706 17.319 19.000 -1.625 0.000 0.827 90 A HN 0.495 nan 8.150 nan 0.000 0.443 91 Q N -0.270 118.946 119.800 -0.975 0.000 2.124 91 Q HA -0.118 4.219 4.340 -0.004 0.000 0.202 91 Q C 1.984 177.723 176.000 -0.436 0.000 0.977 91 Q CA 1.638 56.988 55.803 -0.754 0.000 0.850 91 Q CB -0.553 27.816 28.738 -0.614 0.000 0.901 91 Q HN 0.607 nan 8.270 nan 0.000 0.429 92 L N 0.511 121.455 121.223 -0.464 0.000 2.046 92 L HA -0.151 4.187 4.340 -0.004 0.000 0.208 92 L C 2.653 179.382 176.870 -0.236 0.000 1.077 92 L CA 0.998 55.649 54.840 -0.315 0.000 0.747 92 L CB -0.534 41.332 42.059 -0.321 0.000 0.896 92 L HN 0.354 nan 8.230 nan 0.000 0.432 93 L N -0.101 120.943 121.223 -0.298 0.000 1.994 93 L HA -0.248 4.090 4.340 -0.004 0.000 0.208 93 L C 2.607 179.385 176.870 -0.152 0.000 1.071 93 L CA 1.542 56.250 54.840 -0.220 0.000 0.745 93 L CB -0.162 41.723 42.059 -0.289 0.000 0.892 93 L HN 0.234 nan 8.230 nan 0.000 0.431 94 L N -0.227 120.842 121.223 -0.256 0.000 1.989 94 L HA -0.275 4.062 4.340 -0.004 0.000 0.211 94 L C 2.869 179.808 176.870 0.116 0.000 1.071 94 L CA 1.761 56.545 54.840 -0.092 0.000 0.749 94 L CB -0.606 41.150 42.059 -0.506 0.000 0.890 94 L HN 0.304 nan 8.230 nan 0.000 0.431 95 R N 0.010 120.557 120.500 0.078 0.000 2.105 95 R HA -0.230 4.107 4.340 -0.004 0.000 0.239 95 R C 2.127 178.443 176.300 0.027 0.000 1.135 95 R CA 1.667 57.834 56.100 0.112 0.000 0.967 95 R CB -0.471 29.882 30.300 0.088 0.000 0.861 95 R HN 0.488 nan 8.270 nan 0.000 0.442 96 E N 1.377 121.573 120.200 -0.005 0.000 2.106 96 E HA -0.153 4.194 4.350 -0.004 0.000 0.192 96 E C 1.221 177.807 176.600 -0.023 0.000 0.984 96 E CA 0.962 57.348 56.400 -0.024 0.000 0.806 96 E CB 0.193 29.870 29.700 -0.038 0.000 0.750 96 E HN 0.186 nan 8.360 nan 0.000 0.458 97 E N -0.457 119.752 120.200 0.015 0.000 2.476 97 E HA 0.071 4.418 4.350 -0.004 0.000 0.191 97 E C 0.866 177.338 176.600 -0.214 0.000 1.064 97 E CA 0.661 57.070 56.400 0.015 0.000 0.866 97 E CB 0.865 30.688 29.700 0.205 0.000 0.952 97 E HN 0.501 nan 8.360 nan 0.000 0.492 98 G N 0.611 109.279 108.800 -0.220 0.000 2.176 98 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.232 98 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.232 98 G C 0.115 174.750 174.900 -0.442 0.000 0.986 98 G CA -0.124 44.757 45.100 -0.365 0.000 0.643 98 G HN 0.201 nan 8.290 nan 0.000 0.522 102 F N -1.366 118.668 119.950 0.141 0.000 2.668 102 F HA 0.819 5.344 4.527 -0.003 0.000 0.309 102 F C -1.042 174.794 175.800 0.059 0.000 1.117 102 F CA -0.851 57.118 58.000 -0.053 0.000 0.951 102 F CB 1.806 40.794 39.000 -0.020 0.000 1.323 102 F HN -0.022 nan 8.300 nan 0.000 0.451 103 T N 1.447 116.139 114.554 0.230 0.000 3.011 103 T HA 0.738 5.085 4.350 -0.004 0.000 0.303 103 T C -0.845 173.921 174.700 0.111 0.000 0.997 103 T CA -0.581 61.596 62.100 0.129 0.000 1.007 103 T CB 1.498 70.437 68.868 0.118 0.000 1.017 103 T HN 0.977 nan 8.240 nan 0.000 0.443 104 A N 3.277 126.125 122.820 0.046 0.000 2.290 104 A HA 0.812 5.130 4.320 -0.004 0.000 0.310 104 A C -1.306 176.242 177.584 -0.060 0.000 1.202 104 A CA -0.521 51.605 52.037 0.149 0.000 0.837 104 A CB 0.339 19.466 19.000 0.212 0.000 1.139 104 A HN 0.808 nan 8.150 nan 0.000 0.509 105 Y N 1.304 121.786 120.300 0.304 0.000 2.485 105 Y HA 0.318 4.863 4.550 -0.008 0.000 0.345 105 Y C 0.393 176.405 175.900 0.186 0.000 0.998 105 Y CA -1.092 57.152 58.100 0.240 0.000 1.059 105 Y CB 1.539 40.128 38.460 0.214 0.000 1.234 105 Y HN 0.626 nan 8.280 nan 0.000 0.461 106 N N 1.645 120.560 118.700 0.358 0.000 2.492 106 N HA 0.118 4.855 4.740 -0.004 0.000 0.262 106 N C 0.145 175.826 175.510 0.285 0.000 1.202 106 N CA 0.161 53.365 53.050 0.256 0.000 0.926 106 N CB 1.185 39.822 38.487 0.249 0.000 1.078 106 N HN 0.811 nan 8.380 nan 0.000 0.454 107 T N -1.761 112.899 114.554 0.176 0.000 2.864 107 T HA 0.278 4.625 4.350 -0.004 0.000 0.276 107 T C 1.375 176.191 174.700 0.194 0.000 1.006 107 T CA -0.622 61.602 62.100 0.207 0.000 0.970 107 T CB 0.998 69.785 68.868 -0.136 0.000 1.420 107 T HN 0.494 nan 8.240 nan 0.000 0.601 108 K N -0.121 120.388 120.400 0.183 0.000 2.097 108 K HA -0.002 4.315 4.320 -0.004 0.000 0.206 108 K C 0.465 176.970 176.600 -0.159 0.000 1.049 108 K CA 0.981 57.218 56.287 -0.083 0.000 0.933 108 K CB -0.807 31.706 32.500 0.022 0.000 0.717 108 K HN 0.460 nan 8.250 nan 0.000 0.442 109 T N 3.814 118.262 114.554 -0.175 0.000 2.743 109 T HA 0.260 4.607 4.350 -0.004 0.000 0.293 109 T C -2.580 171.960 174.700 -0.268 0.000 0.945 109 T CA -1.680 60.218 62.100 -0.337 0.000 1.030 109 T CB 1.454 69.882 68.868 -0.732 0.000 0.912 109 T HN 0.042 nan 8.240 nan 0.000 0.483 110 P HA 0.218 nan 4.420 nan 0.000 0.265 110 P C 1.162 178.467 177.300 0.008 0.000 1.193 110 P CA 0.853 63.923 63.100 -0.049 0.000 0.765 110 P CB 0.368 32.048 31.700 -0.033 0.000 0.823 111 G N 1.515 110.375 108.800 0.099 0.000 2.336 111 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.233 111 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.233 111 G C 0.115 175.204 174.900 0.316 0.000 1.053 111 G CA -0.249 44.976 45.100 0.209 0.000 0.625 111 G HN 0.688 nan 8.290 nan 0.000 0.511 112 H N 0.213 119.305 119.070 0.037 0.000 2.562 112 H HA 0.683 5.236 4.556 -0.005 0.000 0.352 112 H C 0.148 175.497 175.328 0.035 0.000 1.125 112 H CA -0.126 55.944 56.048 0.038 0.000 1.379 112 H CB 1.199 30.949 29.762 -0.020 0.000 1.464 112 H HN 0.236 nan 8.280 nan 0.000 0.563 113 L N 1.474 122.813 121.223 0.193 0.000 2.376 113 L HA 0.342 4.679 4.340 -0.004 0.000 0.258 113 L C -0.695 176.319 176.870 0.240 0.000 1.013 113 L CA -0.757 54.163 54.840 0.133 0.000 0.822 113 L CB 2.589 44.692 42.059 0.073 0.000 1.388 113 L HN 0.657 nan 8.230 nan 0.000 0.413 114 H N 1.759 121.020 119.070 0.319 0.000 2.511 114 H HA 0.387 4.940 4.556 -0.005 0.000 0.328 114 H C -0.973 174.644 175.328 0.481 0.000 1.044 114 H CA -0.835 55.413 56.048 0.332 0.000 1.212 114 H CB 2.406 32.352 29.762 0.307 0.000 1.428 114 H HN 0.190 nan 8.280 nan 0.000 0.483 115 L N 5.271 126.810 121.223 0.527 0.000 2.272 115 L HA 0.243 4.581 4.340 -0.004 0.000 0.284 115 L C -1.368 175.744 176.870 0.403 0.000 1.045 115 L CA -0.343 54.792 54.840 0.492 0.000 0.842 115 L CB -0.568 41.751 42.059 0.433 0.000 1.224 115 L HN 0.531 nan 8.230 nan 0.000 0.430 116 Y N 3.862 124.336 120.300 0.291 0.000 2.336 116 Y HA 0.435 4.986 4.550 0.000 0.000 0.335 116 Y C 0.272 176.122 175.900 -0.083 0.000 1.046 116 Y CA -0.744 57.451 58.100 0.158 0.000 1.198 116 Y CB 1.329 39.951 38.460 0.270 0.000 1.182 116 Y HN 0.264 nan 8.280 nan 0.000 0.502 117 V N 4.558 124.518 119.914 0.075 0.000 2.333 117 V HA 0.098 4.215 4.120 -0.004 0.000 0.274 117 V C -0.199 175.947 176.094 0.087 0.000 1.028 117 V CA -0.952 61.358 62.300 0.017 0.000 0.851 117 V CB 0.203 31.970 31.823 -0.093 0.000 1.000 117 V HN 0.676 nan 8.190 nan 0.000 0.456 118 H N 4.731 123.988 119.070 0.310 0.000 3.045 118 H HA 0.167 4.721 4.556 -0.003 0.000 0.254 118 H C 1.021 176.498 175.328 0.248 0.000 1.747 118 H CA -0.016 56.190 56.048 0.263 0.000 1.444 118 H CB 0.334 30.232 29.762 0.226 0.000 1.778 118 H HN 0.635 nan 8.280 nan 0.000 0.544 119 K N 1.396 121.992 120.400 0.328 0.000 2.211 119 K HA 0.090 4.408 4.320 -0.004 0.000 0.201 119 K C 0.536 177.288 176.600 0.254 0.000 1.052 119 K CA 0.715 57.188 56.287 0.310 0.000 0.973 119 K CB 0.541 33.198 32.500 0.262 0.000 0.766 119 K HN 0.748 nan 8.250 nan 0.000 0.466 120 G N 0.535 109.480 108.800 0.242 0.000 2.663 120 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.686 120 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.686 120 G C -1.403 173.658 174.900 0.268 0.000 1.288 120 G CA -0.668 44.553 45.100 0.201 0.000 0.836 120 G HN 0.387 nan 8.290 nan 0.000 0.584 121 H N 0.349 119.481 119.070 0.103 0.000 3.070 121 H HA 0.484 5.037 4.556 -0.005 0.000 0.313 121 H C 0.888 176.267 175.328 0.086 0.000 0.997 121 H CA 1.302 57.404 56.048 0.090 0.000 1.438 121 H CB 0.438 30.244 29.762 0.074 0.000 1.455 121 H HN 0.621 nan 8.280 nan 0.000 0.575 122 T N 4.054 118.707 114.554 0.166 0.000 2.916 122 T HA 0.098 4.445 4.350 -0.004 0.000 0.298 122 T C -0.057 174.682 174.700 0.065 0.000 1.031 122 T CA -0.996 61.174 62.100 0.116 0.000 0.993 122 T CB 2.274 71.210 68.868 0.113 0.000 1.045 122 T HN 0.534 nan 8.240 nan 0.000 0.454 123 E N 2.154 122.387 120.200 0.055 0.000 2.442 123 E HA -0.016 4.331 4.350 -0.004 0.000 0.262 123 E C 0.769 177.381 176.600 0.020 0.000 1.004 123 E CA -0.265 56.153 56.400 0.031 0.000 0.928 123 E CB 0.703 30.421 29.700 0.031 0.000 0.937 123 E HN 0.531 nan 8.360 nan 0.000 0.446 124 L N 6.206 127.433 121.223 0.008 0.000 1.989 124 L HA -0.107 4.230 4.340 -0.004 0.000 0.211 124 L C 2.031 178.894 176.870 -0.010 0.000 1.071 124 L CA 2.897 57.737 54.840 -0.000 0.000 0.749 124 L CB -1.174 40.883 42.059 -0.004 0.000 0.890 124 L HN 0.772 nan 8.230 nan 0.000 0.431 125 G N -1.206 107.587 108.800 -0.012 0.000 2.476 125 G HA2 -0.382 3.575 3.960 -0.004 0.000 0.218 125 G HA3 -0.382 3.575 3.960 -0.004 0.000 0.218 125 G C 1.522 176.412 174.900 -0.016 0.000 1.164 125 G CA 0.956 46.044 45.100 -0.021 0.000 0.768 125 G HN 0.590 nan 8.290 nan 0.000 0.560 126 E N 0.113 120.314 120.200 0.002 0.000 2.077 126 E HA -0.032 4.316 4.350 -0.004 0.000 0.193 126 E C 2.674 179.282 176.600 0.013 0.000 0.989 126 E CA 1.039 57.448 56.400 0.015 0.000 0.800 126 E CB -0.527 29.194 29.700 0.034 0.000 0.746 126 E HN 0.334 nan 8.360 nan 0.000 0.452 127 G N 0.510 109.317 108.800 0.011 0.000 2.402 127 G HA2 -0.271 3.686 3.960 -0.004 0.000 0.216 127 G HA3 -0.271 3.686 3.960 -0.004 0.000 0.216 127 G C 1.289 176.167 174.900 -0.036 0.000 1.162 127 G CA 0.776 45.877 45.100 0.001 0.000 0.777 127 G HN 0.297 nan 8.290 nan 0.000 0.539 128 E N -0.125 120.045 120.200 -0.051 0.000 2.058 128 E HA -0.187 4.160 4.350 -0.004 0.000 0.194 128 E C 2.617 179.163 176.600 -0.089 0.000 0.997 128 E CA 1.106 57.450 56.400 -0.094 0.000 0.801 128 E CB -0.074 29.562 29.700 -0.107 0.000 0.746 128 E HN 0.209 nan 8.360 nan 0.000 0.450 129 R N 1.063 121.530 120.500 -0.056 0.000 2.066 129 R HA -0.123 4.214 4.340 -0.004 0.000 0.232 129 R C 2.192 178.478 176.300 -0.023 0.000 1.131 129 R CA 1.034 57.110 56.100 -0.040 0.000 0.955 129 R CB -0.776 29.513 30.300 -0.019 0.000 0.851 129 R HN 0.195 nan 8.270 nan 0.000 0.432 130 L N -0.176 121.043 121.223 -0.008 0.000 2.017 130 L HA -0.048 4.289 4.340 -0.004 0.000 0.208 130 L C 2.199 179.056 176.870 -0.022 0.000 1.073 130 L CA 1.700 56.550 54.840 0.018 0.000 0.745 130 L CB -0.891 41.197 42.059 0.048 0.000 0.894 130 L HN 0.106 nan 8.230 nan 0.000 0.432 131 V N -0.319 119.545 119.914 -0.082 0.000 2.407 131 V HA -0.273 3.844 4.120 -0.004 0.000 0.248 131 V C 2.780 178.792 176.094 -0.136 0.000 1.055 131 V CA 2.058 64.259 62.300 -0.165 0.000 1.049 131 V CB -0.326 31.344 31.823 -0.254 0.000 0.662 131 V HN 0.643 nan 8.190 nan 0.000 0.455 132 K N 0.028 120.372 120.400 -0.095 0.000 2.057 132 K HA -0.152 4.165 4.320 -0.004 0.000 0.207 132 K C 2.052 178.663 176.600 0.018 0.000 1.049 132 K CA 2.541 58.797 56.287 -0.052 0.000 0.931 132 K CB -1.012 31.445 32.500 -0.073 0.000 0.714 132 K HN 0.495 nan 8.250 nan 0.000 0.440 133 T N 1.221 115.789 114.554 0.022 0.000 2.777 133 T HA -0.037 4.311 4.350 -0.004 0.000 0.266 133 T C 1.694 176.451 174.700 0.096 0.000 1.040 133 T CA 1.407 63.539 62.100 0.054 0.000 1.141 133 T CB -0.167 68.730 68.868 0.048 0.000 0.868 133 T HN 0.120 nan 8.240 nan 0.000 0.444 134 L N 0.753 122.043 121.223 0.111 0.000 2.046 134 L HA -0.032 4.305 4.340 -0.004 0.000 0.208 134 L C 2.008 179.052 176.870 0.289 0.000 1.077 134 L CA 0.387 55.337 54.840 0.184 0.000 0.747 134 L CB -0.617 41.581 42.059 0.231 0.000 0.896 134 L HN 0.209 nan 8.230 nan 0.000 0.432 138 L N 2.616 123.940 121.223 0.168 0.000 2.083 138 L HA 0.057 4.395 4.340 -0.004 0.000 0.209 138 L C 2.132 179.216 176.870 0.356 0.000 1.083 138 L CA 2.294 57.218 54.840 0.141 0.000 0.752 138 L CB -0.462 41.560 42.059 -0.062 0.000 0.899 138 L HN 0.307 nan 8.230 nan 0.000 0.433 139 A N -1.510 121.610 122.820 0.501 0.000 2.125 139 A HA -0.220 4.097 4.320 -0.004 0.000 0.219 139 A C 2.145 179.858 177.584 0.215 0.000 1.156 139 A CA 1.409 53.685 52.037 0.398 0.000 0.671 139 A CB -0.488 18.654 19.000 0.237 0.000 0.794 139 A HN 0.632 nan 8.150 nan 0.000 0.459 140 Q N -1.143 118.757 119.800 0.167 0.000 2.224 140 Q HA -0.043 4.295 4.340 -0.004 0.000 0.203 140 Q C 1.873 177.935 176.000 0.102 0.000 0.970 140 Q CA 1.266 57.134 55.803 0.108 0.000 0.865 140 Q CB -0.138 28.648 28.738 0.079 0.000 0.922 140 Q HN 0.661 nan 8.270 nan 0.000 0.445 141 G N -1.315 107.558 108.800 0.122 0.000 2.848 141 G HA2 0.286 4.243 3.960 -0.004 0.000 0.213 141 G HA3 0.286 4.243 3.960 -0.004 0.000 0.213 141 G C 0.084 175.064 174.900 0.134 0.000 1.101 141 G CA -0.192 44.965 45.100 0.097 0.000 0.778 141 G HN 0.058 nan 8.290 nan 0.000 0.536 142 L N 1.370 122.728 121.223 0.224 0.000 2.401 142 L HA 0.420 4.758 4.340 -0.004 0.000 0.266 142 L C -2.277 174.780 176.870 0.311 0.000 0.991 142 L CA -2.280 52.742 54.840 0.303 0.000 0.818 142 L CB 3.234 45.564 42.059 0.453 0.000 1.321 142 L HN -0.136 nan 8.230 nan 0.000 0.413 143 P HA -0.024 nan 4.420 nan 0.000 0.264 143 P C -1.083 176.220 177.300 0.005 0.000 1.193 143 P CA -0.161 63.001 63.100 0.104 0.000 0.763 143 P CB 0.510 32.262 31.700 0.086 0.000 0.810 144 K N 3.224 123.447 120.400 -0.295 0.000 2.363 144 K HA 0.045 4.362 4.320 -0.004 0.000 0.289 144 K C 0.206 176.433 176.600 -0.621 0.000 1.063 144 K CA 0.239 55.967 56.287 -0.931 0.000 0.967 144 K CB 0.005 32.004 32.500 -0.835 0.000 0.987 144 K HN 0.393 nan 8.250 nan 0.000 0.473 145 E N 4.635 124.538 120.200 -0.495 0.000 3.105 145 E HA 0.103 4.451 4.350 -0.004 0.000 0.198 145 E C -1.400 175.117 176.600 -0.137 0.000 0.976 145 E CA -0.433 55.831 56.400 -0.226 0.000 1.219 145 E CB 0.313 29.939 29.700 -0.124 0.000 1.081 145 E HN 0.548 nan 8.360 nan 0.000 0.464 146 W N -0.083 121.198 121.300 -0.032 0.000 3.032 146 W HA 0.630 5.287 4.660 -0.004 0.000 0.341 146 W C -0.859 175.695 176.519 0.058 0.000 1.202 146 W CA -1.043 56.298 57.345 -0.007 0.000 1.132 146 W CB 0.809 30.339 29.460 0.115 0.000 1.465 146 W HN -0.379 nan 8.180 nan 0.000 0.576 147 K N 1.031 121.631 120.400 0.334 0.000 2.295 147 K HA 0.699 5.016 4.320 -0.004 0.000 0.239 147 K C -0.845 175.947 176.600 0.320 0.000 0.991 147 K CA -1.182 55.254 56.287 0.250 0.000 0.845 147 K CB 2.468 35.078 32.500 0.182 0.000 1.197 147 K HN 0.512 nan 8.250 nan 0.000 0.441 148 V N -1.208 118.771 119.914 0.109 0.000 2.715 148 V HA 0.695 4.813 4.120 -0.004 0.000 0.310 148 V C -1.057 174.947 176.094 -0.151 0.000 1.054 148 V CA -0.808 61.452 62.300 -0.066 0.000 0.928 148 V CB 0.930 32.571 31.823 -0.303 0.000 1.007 148 V HN 0.549 nan 8.190 nan 0.000 0.437 149 F N 3.136 123.036 119.950 -0.083 0.000 2.565 149 F HA 0.769 5.295 4.527 -0.002 0.000 0.313 149 F C -2.376 173.352 175.800 -0.120 0.000 1.091 149 F CA -2.217 55.765 58.000 -0.031 0.000 0.915 149 F CB 2.736 41.682 39.000 -0.090 0.000 1.208 149 F HN 0.418 nan 8.300 nan 0.000 0.453 150 P HA 0.233 nan 4.420 nan 0.000 0.276 150 P C -0.944 176.283 177.300 -0.122 0.000 1.244 150 P CA -0.275 62.874 63.100 0.081 0.000 0.801 150 P CB 1.947 33.669 31.700 0.037 0.000 1.006 151 S N 0.278 115.816 115.700 -0.270 0.000 2.541 151 S HA 0.324 4.791 4.470 -0.004 0.000 0.271 151 S C 0.563 174.772 174.600 -0.652 0.000 1.133 151 S CA -0.686 57.145 58.200 -0.615 0.000 0.876 151 S CB 0.445 62.892 63.200 -1.255 0.000 1.105 151 S HN 0.502 nan 8.310 nan 0.000 0.470 152 N N 2.421 120.832 118.700 -0.482 0.000 2.383 152 N HA 0.070 4.807 4.740 -0.004 0.000 0.192 152 N C 0.767 176.071 175.510 -0.344 0.000 1.141 152 N CA 0.221 53.076 53.050 -0.325 0.000 0.851 152 N CB -0.068 38.340 38.487 -0.131 0.000 0.976 152 N HN 0.694 nan 8.380 nan 0.000 0.465 153 E N -0.675 119.097 120.200 -0.713 0.000 2.268 153 E HA -0.048 4.299 4.350 -0.004 0.000 0.195 153 E C -0.438 175.966 176.600 -0.327 0.000 0.995 153 E CA 0.715 56.810 56.400 -0.507 0.000 0.836 153 E CB 0.070 29.311 29.700 -0.764 0.000 0.763 153 E HN 0.626 nan 8.360 nan 0.000 0.491 154 W N -0.799 120.233 121.300 -0.446 0.000 2.992 154 W HA 0.503 5.161 4.660 -0.004 0.000 0.342 154 W C -2.979 172.588 176.519 -1.586 0.000 1.176 154 W CA -3.203 53.432 57.345 -1.184 0.000 1.118 154 W CB -0.769 28.124 29.460 -0.944 0.000 1.457 154 W HN -0.335 nan 8.180 nan 0.000 0.573 155 P HA 0.036 nan 4.420 nan 0.000 0.269 155 P C 0.770 177.863 177.300 -0.345 0.000 1.217 155 P CA 0.019 62.435 63.100 -1.140 0.000 0.783 155 P CB 0.847 32.143 31.700 -0.674 0.000 0.898 156 K N 1.536 121.825 120.400 -0.185 0.000 2.103 156 K HA -0.184 4.134 4.320 -0.004 0.000 0.207 156 K C 1.626 178.229 176.600 0.006 0.000 1.048 156 K CA 1.436 57.703 56.287 -0.035 0.000 0.930 156 K CB -0.121 32.381 32.500 0.004 0.000 0.716 156 K HN 0.614 nan 8.250 nan 0.000 0.444 157 E N 0.176 120.384 120.200 0.013 0.000 2.516 157 E HA -0.155 4.193 4.350 -0.004 0.000 0.199 157 E C 0.966 177.403 176.600 -0.272 0.000 1.069 157 E CA 0.910 57.247 56.400 -0.106 0.000 0.876 157 E CB -0.138 29.560 29.700 -0.002 0.000 0.843 157 E HN 0.270 nan 8.360 nan 0.000 0.530 158 F N 1.416 121.189 119.950 -0.293 0.000 2.765 158 F HA 0.181 4.706 4.527 -0.004 0.000 0.302 158 F C 0.943 176.570 175.800 -0.288 0.000 1.111 158 F CA -0.206 57.566 58.000 -0.380 0.000 1.359 158 F CB 0.042 38.762 39.000 -0.467 0.000 1.097 158 F HN -0.078 nan 8.300 nan 0.000 0.577 159 N N 2.306 121.051 118.700 0.075 0.000 3.243 159 N HA 0.158 4.895 4.740 -0.004 0.000 0.310 159 N C -0.261 175.138 175.510 -0.184 0.000 1.313 159 N CA 0.294 53.451 53.050 0.178 0.000 1.204 159 N CB -0.148 38.468 38.487 0.214 0.000 1.483 159 N HN 0.333 nan 8.380 nan 0.000 0.553 160 I N -2.718 117.581 120.570 -0.451 0.000 2.828 160 I HA 0.600 4.767 4.170 -0.004 0.000 0.302 160 I C -1.216 174.416 176.117 -0.808 0.000 1.101 160 I CA -1.108 59.773 61.300 -0.698 0.000 1.031 160 I CB 1.936 39.352 38.000 -0.974 0.000 1.231 160 I HN -0.225 nan 8.210 nan 0.000 0.427 161 L N 4.313 125.063 121.223 -0.788 0.000 2.409 161 L HA 0.701 5.038 4.340 -0.004 0.000 0.272 161 L C 0.376 177.101 176.870 -0.242 0.000 0.980 161 L CA -0.819 53.659 54.840 -0.603 0.000 0.826 161 L CB 1.877 43.569 42.059 -0.611 0.000 1.268 161 L HN 0.877 nan 8.230 nan 0.000 0.407 162 A N 4.082 126.859 122.820 -0.072 0.000 2.565 162 A HA 0.249 4.566 4.320 -0.004 0.000 0.237 162 A C 0.184 177.780 177.584 0.019 0.000 1.053 162 A CA -0.064 52.016 52.037 0.072 0.000 0.755 162 A CB -0.056 19.097 19.000 0.254 0.000 0.980 162 A HN 0.679 nan 8.150 nan 0.000 0.506 163 L N 4.161 125.216 121.223 -0.279 0.000 2.485 163 L HA 0.179 4.516 4.340 -0.004 0.000 0.275 163 L C -1.611 175.052 176.870 -0.345 0.000 1.207 163 L CA -1.311 53.294 54.840 -0.390 0.000 0.855 163 L CB 0.190 41.787 42.059 -0.770 0.000 1.114 163 L HN 0.545 nan 8.230 nan 0.000 0.485 164 P HA 0.029 nan 4.420 nan 0.000 0.274 164 P C -0.570 176.583 177.300 -0.246 0.000 1.231 164 P CA 0.015 62.966 63.100 -0.249 0.000 0.790 164 P CB 0.577 31.970 31.700 -0.512 0.000 0.951 165 Y N -0.513 119.868 120.300 0.134 0.000 2.464 165 Y HA 0.184 4.730 4.550 -0.006 0.000 0.288 165 Y C 1.235 177.216 175.900 0.136 0.000 1.133 165 Y CA 0.840 59.015 58.100 0.124 0.000 1.223 165 Y CB 0.544 39.058 38.460 0.090 0.000 1.187 165 Y HN 0.311 nan 8.280 nan 0.000 0.539 166 E N -0.543 119.868 120.200 0.351 0.000 2.413 166 E HA 0.395 4.742 4.350 -0.004 0.000 0.277 166 E C -1.553 175.247 176.600 0.332 0.000 0.958 166 E CA -0.847 55.720 56.400 0.278 0.000 0.779 166 E CB 2.909 32.739 29.700 0.217 0.000 1.278 166 E HN -0.313 nan 8.360 nan 0.000 0.456 167 V N 2.529 122.572 119.914 0.215 0.000 2.461 167 V HA 0.061 4.178 4.120 -0.004 0.000 0.275 167 V C 0.439 176.572 176.094 0.065 0.000 1.047 167 V CA 0.201 62.535 62.300 0.058 0.000 0.955 167 V CB 0.391 32.188 31.823 -0.044 0.000 0.988 167 V HN 0.708 nan 8.190 nan 0.000 0.471 168 F N 4.098 123.980 119.950 -0.112 0.000 2.220 168 F HA 0.556 5.080 4.527 -0.005 0.000 0.290 168 F C 0.960 176.619 175.800 -0.233 0.000 1.080 168 F CA 0.929 58.854 58.000 -0.125 0.000 1.318 168 F CB 0.290 39.231 39.000 -0.098 0.000 1.063 168 F HN 0.560 nan 8.300 nan 0.000 0.498 169 A N -0.049 122.620 122.820 -0.252 0.000 2.599 169 A HA 0.614 4.931 4.320 -0.004 0.000 0.290 169 A C -1.374 176.102 177.584 -0.180 0.000 1.101 169 A CA -0.625 51.183 52.037 -0.382 0.000 0.674 169 A CB 1.296 19.793 19.000 -0.837 0.000 1.277 169 A HN 0.167 nan 8.150 nan 0.000 0.419 170 K N 0.785 121.138 120.400 -0.078 0.000 2.569 170 K HA 0.558 4.875 4.320 -0.004 0.000 0.259 170 K C -1.816 174.744 176.600 -0.068 0.000 0.932 170 K CA -0.222 56.043 56.287 -0.037 0.000 0.833 170 K CB 2.005 34.463 32.500 -0.070 0.000 1.340 170 K HN 0.819 nan 8.250 nan 0.000 0.429 171 E N 2.542 122.599 120.200 -0.238 0.000 2.317 171 E HA 0.484 4.831 4.350 -0.004 0.000 0.270 171 E C -1.250 175.127 176.600 -0.372 0.000 0.885 171 E CA -0.887 55.289 56.400 -0.373 0.000 0.760 171 E CB 1.482 30.773 29.700 -0.682 0.000 1.227 171 E HN 0.444 nan 8.360 nan 0.000 0.434 172 R N 1.175 121.545 120.500 -0.216 0.000 2.698 172 R HA 0.772 5.109 4.340 -0.004 0.000 0.275 172 R C -0.685 175.564 176.300 -0.085 0.000 1.001 172 R CA -0.854 55.172 56.100 -0.122 0.000 0.896 172 R CB 1.854 32.118 30.300 -0.060 0.000 1.218 172 R HN 0.738 nan 8.270 nan 0.000 0.462 173 G N -0.223 108.554 108.800 -0.039 0.000 2.451 173 G HA2 0.457 4.414 3.960 -0.004 0.000 0.292 173 G HA3 0.457 4.414 3.960 -0.004 0.000 0.292 173 G C -1.620 173.289 174.900 0.016 0.000 1.427 173 G CA -0.482 44.611 45.100 -0.012 0.000 0.792 173 G HN 0.568 nan 8.290 nan 0.000 0.498 174 S N -1.228 114.487 115.700 0.025 0.000 2.569 174 S HA 0.872 5.339 4.470 -0.004 0.000 0.280 174 S C -0.772 173.863 174.600 0.059 0.000 1.111 174 S CA -0.780 57.447 58.200 0.044 0.000 0.887 174 S CB 2.038 65.266 63.200 0.046 0.000 1.095 174 S HN 1.119 nan 8.310 nan 0.000 0.476 175 S N 0.457 116.204 115.700 0.077 0.000 2.536 175 S HA 0.766 5.234 4.470 -0.004 0.000 0.287 175 S C -2.171 172.536 174.600 0.178 0.000 1.101 175 S CA -0.591 57.664 58.200 0.092 0.000 0.950 175 S CB 1.072 64.292 63.200 0.033 0.000 1.056 175 S HN 0.808 nan 8.310 nan 0.000 0.481 176 W N 3.966 125.258 121.300 -0.014 0.000 2.968 176 W HA 0.701 5.358 4.660 -0.005 0.000 0.337 176 W C -1.115 175.397 176.519 -0.013 0.000 1.060 176 W CA -0.244 57.093 57.345 -0.013 0.000 1.240 176 W CB 0.869 30.323 29.460 -0.010 0.000 1.370 176 W HN 0.813 nan 8.180 nan 0.000 0.459 177 A N 6.437 128.737 122.820 -0.867 0.000 2.430 177 A HA 0.859 5.176 4.320 -0.004 0.000 0.300 177 A C -0.227 176.616 177.584 -1.235 0.000 1.124 177 A CA -0.148 51.335 52.037 -0.923 0.000 0.766 177 A CB 1.600 20.344 19.000 -0.427 0.000 1.328 177 A HN 0.975 nan 8.150 nan 0.000 0.424 178 K N 0.000 119.874 120.400 -0.877 0.000 2.780 178 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 178 K CA 0.000 55.979 56.287 -0.513 0.000 0.838 178 K CB 0.000 32.323 32.500 -0.295 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543