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 2uum_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS VADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSGDAAVEA DATA SEQUENCE NSYLDYAINA LS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.246 176.300 -0.090 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.107 0.000 0.988 1 M CB 0.000 32.521 32.600 -0.132 0.000 1.302 2 K N 2.571 122.913 120.400 -0.096 0.000 2.257 2 K HA 0.549 4.869 4.320 0.000 0.000 0.270 2 K C -1.239 175.305 176.600 -0.093 0.000 1.098 2 K CA 0.089 56.327 56.287 -0.083 0.000 0.943 2 K CB 0.723 33.180 32.500 -0.071 0.000 1.316 2 K HN 0.629 nan 8.250 nan 0.000 0.447 3 T N 1.081 115.584 114.554 -0.085 0.000 2.916 3 T HA 0.403 4.753 4.350 0.000 0.000 0.305 3 T C -2.047 172.602 174.700 -0.084 0.000 1.119 3 T CA -1.896 60.152 62.100 -0.086 0.000 1.008 3 T CB 1.610 70.421 68.868 -0.095 0.000 1.129 3 T HN 0.239 nan 8.240 nan 0.000 0.480 4 P HA -0.120 nan 4.420 nan 0.000 0.215 4 P C 1.801 179.031 177.300 -0.116 0.000 1.163 4 P CA 1.166 64.205 63.100 -0.102 0.000 0.894 4 P CB 0.018 31.642 31.700 -0.126 0.000 0.791 5 L N -0.519 120.619 121.223 -0.143 0.000 1.994 5 L HA -0.138 4.202 4.340 0.000 0.000 0.208 5 L C 2.922 179.743 176.870 -0.083 0.000 1.071 5 L CA 2.599 57.364 54.840 -0.125 0.000 0.745 5 L CB -1.909 40.072 42.059 -0.130 0.000 0.892 5 L HN 0.170 nan 8.230 nan 0.000 0.431 6 T N -3.338 111.170 114.554 -0.076 0.000 2.904 6 T HA -0.123 4.227 4.350 0.000 0.000 0.267 6 T C 1.621 176.286 174.700 -0.058 0.000 1.059 6 T CA 0.794 62.856 62.100 -0.063 0.000 1.137 6 T CB -0.153 68.677 68.868 -0.063 0.000 0.879 6 T HN 0.302 nan 8.240 nan 0.000 0.467 7 E N 1.222 121.385 120.200 -0.061 0.000 2.150 7 E HA -0.005 4.345 4.350 0.000 0.000 0.193 7 E C 2.627 179.198 176.600 -0.048 0.000 0.985 7 E CA 1.023 57.392 56.400 -0.051 0.000 0.814 7 E CB -0.337 29.333 29.700 -0.050 0.000 0.752 7 E HN 0.725 nan 8.360 nan 0.000 0.466 8 A N 1.143 123.931 122.820 -0.054 0.000 1.877 8 A HA -0.152 4.168 4.320 0.000 0.000 0.216 8 A C 2.551 180.108 177.584 -0.044 0.000 1.186 8 A CA 1.355 53.362 52.037 -0.049 0.000 0.620 8 A CB -0.715 18.249 19.000 -0.059 0.000 0.822 8 A HN 0.111 nan 8.150 nan 0.000 0.443 9 V N -0.082 119.804 119.914 -0.047 0.000 2.295 9 V HA -0.220 3.900 4.120 0.000 0.000 0.246 9 V C 2.781 178.847 176.094 -0.047 0.000 1.049 9 V CA 2.298 64.570 62.300 -0.047 0.000 1.024 9 V CB -0.931 30.864 31.823 -0.047 0.000 0.648 9 V HN 0.557 nan 8.190 nan 0.000 0.447 10 S N 0.215 115.888 115.700 -0.045 0.000 2.370 10 S HA -0.184 4.286 4.470 0.000 0.000 0.226 10 S C 2.003 176.581 174.600 -0.036 0.000 1.033 10 S CA 1.696 59.871 58.200 -0.041 0.000 1.011 10 S CB -0.314 62.862 63.200 -0.039 0.000 0.852 10 S HN 0.436 nan 8.310 nan 0.000 0.457 11 V N 2.056 121.950 119.914 -0.033 0.000 2.307 11 V HA -0.161 3.959 4.120 0.000 0.000 0.245 11 V C 2.674 178.752 176.094 -0.026 0.000 1.045 11 V CA 1.553 63.838 62.300 -0.026 0.000 1.024 11 V CB -1.449 30.360 31.823 -0.022 0.000 0.651 11 V HN 0.528 nan 8.190 nan 0.000 0.449 12 A N 0.420 123.223 122.820 -0.030 0.000 1.883 12 A HA -0.333 3.987 4.320 0.000 0.000 0.217 12 A C 2.084 179.641 177.584 -0.045 0.000 1.186 12 A CA 2.408 54.426 52.037 -0.031 0.000 0.624 12 A CB -0.826 18.154 19.000 -0.034 0.000 0.822 12 A HN 0.561 nan 8.150 nan 0.000 0.444 13 D N -0.181 120.186 120.400 -0.055 0.000 2.117 13 D HA -0.141 4.499 4.640 0.000 0.000 0.197 13 D C 2.323 178.594 176.300 -0.048 0.000 0.987 13 D CA 1.953 55.914 54.000 -0.064 0.000 0.829 13 D CB -0.140 40.622 40.800 -0.064 0.000 0.961 13 D HN 0.488 nan 8.370 nan 0.000 0.460 14 S N -0.840 114.838 115.700 -0.037 0.000 2.442 14 S HA -0.169 4.301 4.470 0.000 0.000 0.236 14 S C 1.716 176.303 174.600 -0.022 0.000 1.007 14 S CA 0.793 58.976 58.200 -0.028 0.000 0.965 14 S CB -0.359 62.827 63.200 -0.023 0.000 0.773 14 S HN 0.342 nan 8.310 nan 0.000 0.504 15 Q N 0.402 120.190 119.800 -0.021 0.000 2.319 15 Q HA 0.365 4.705 4.340 0.000 0.000 0.202 15 Q C 1.158 177.151 176.000 -0.011 0.000 0.896 15 Q CA 0.209 56.005 55.803 -0.012 0.000 0.942 15 Q CB 0.254 28.989 28.738 -0.005 0.000 1.083 15 Q HN 0.717 nan 8.270 nan 0.000 0.510 16 G N 1.767 110.551 108.800 -0.027 0.000 2.225 16 G HA2 -0.329 3.631 3.960 0.000 0.000 0.267 16 G HA3 -0.329 3.631 3.960 0.000 0.000 0.267 16 G C -0.206 174.679 174.900 -0.025 0.000 1.024 16 G CA 0.243 45.322 45.100 -0.035 0.000 0.784 16 G HN 0.194 nan 8.290 nan 0.000 0.507 17 R N -1.326 119.161 120.500 -0.022 0.000 2.664 17 R HA 0.628 4.968 4.340 0.000 0.000 0.286 17 R C 0.163 176.471 176.300 0.014 0.000 0.967 17 R CA -0.915 55.208 56.100 0.038 0.000 0.933 17 R CB 0.858 31.185 30.300 0.045 0.000 1.146 17 R HN 0.075 nan 8.270 nan 0.000 0.468 18 F N 1.607 121.550 119.950 -0.012 0.000 2.490 18 F HA 0.087 4.614 4.527 0.000 0.000 0.336 18 F C 0.936 176.726 175.800 -0.017 0.000 1.178 18 F CA 0.003 57.995 58.000 -0.013 0.000 1.301 18 F CB 0.370 39.363 39.000 -0.012 0.000 1.175 18 F HN 0.156 nan 8.300 nan 0.000 0.593 19 L N 1.659 122.979 121.223 0.161 0.000 2.452 19 L HA 0.297 4.637 4.340 0.000 0.000 0.267 19 L C 0.372 177.287 176.870 0.075 0.000 1.188 19 L CA -0.134 54.752 54.840 0.076 0.000 0.821 19 L CB 0.481 42.564 42.059 0.040 0.000 1.102 19 L HN 0.771 nan 8.230 nan 0.000 0.470 20 S N -1.058 114.661 115.700 0.032 0.000 2.811 20 S HA 0.308 4.778 4.470 0.000 0.000 0.311 20 S C 0.892 175.488 174.600 -0.006 0.000 1.152 20 S CA -0.101 58.110 58.200 0.019 0.000 0.864 20 S CB 1.218 64.432 63.200 0.023 0.000 1.226 20 S HN 0.675 nan 8.310 nan 0.000 0.541 21 S N 0.803 116.502 115.700 -0.002 0.000 2.389 21 S HA -0.220 4.250 4.470 0.000 0.000 0.231 21 S C 1.718 176.310 174.600 -0.014 0.000 1.052 21 S CA 2.293 60.489 58.200 -0.005 0.000 1.053 21 S CB -2.001 61.210 63.200 0.019 0.000 0.886 21 S HN 0.799 nan 8.310 nan 0.000 0.456 22 T N 2.540 117.092 114.554 -0.005 0.000 2.607 22 T HA -0.153 4.197 4.350 0.000 0.000 0.267 22 T C 1.767 176.450 174.700 -0.028 0.000 1.049 22 T CA 2.034 64.130 62.100 -0.007 0.000 1.162 22 T CB -0.701 68.166 68.868 -0.002 0.000 0.863 22 T HN 0.632 nan 8.240 nan 0.000 0.424 23 E N 0.708 120.886 120.200 -0.036 0.000 2.153 23 E HA -0.011 4.339 4.350 0.000 0.000 0.194 23 E C 2.163 178.701 176.600 -0.105 0.000 0.988 23 E CA 0.685 57.052 56.400 -0.056 0.000 0.811 23 E CB -0.393 29.282 29.700 -0.041 0.000 0.746 23 E HN 0.499 nan 8.360 nan 0.000 0.466 24 I N 0.722 121.208 120.570 -0.139 0.000 2.286 24 I HA -0.316 3.854 4.170 0.000 0.000 0.248 24 I C 2.225 178.089 176.117 -0.421 0.000 1.115 24 I CA 1.263 62.385 61.300 -0.297 0.000 1.392 24 I CB -0.404 37.411 38.000 -0.308 0.000 1.065 24 I HN 0.192 nan 8.210 nan 0.000 0.418 25 Q N 0.395 120.090 119.800 -0.175 0.000 2.061 25 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 25 Q C 2.438 178.447 176.000 0.015 0.000 0.984 25 Q CA 1.722 57.532 55.803 0.011 0.000 0.846 25 Q CB -0.209 28.577 28.738 0.080 0.000 0.902 25 Q HN 0.347 nan 8.270 nan 0.000 0.421 26 V N 1.129 121.021 119.914 -0.037 0.000 2.278 26 V HA -0.370 3.750 4.120 0.000 0.000 0.251 26 V C 2.275 178.317 176.094 -0.085 0.000 1.062 26 V CA 2.050 64.321 62.300 -0.049 0.000 1.038 26 V CB -1.160 30.623 31.823 -0.067 0.000 0.646 26 V HN 0.473 nan 8.190 nan 0.000 0.447 27 A N -0.651 122.088 122.820 -0.135 0.000 1.933 27 A HA -0.175 4.145 4.320 0.000 0.000 0.218 27 A C 2.034 179.639 177.584 0.034 0.000 1.175 27 A CA 1.837 53.770 52.037 -0.173 0.000 0.628 27 A CB -0.651 18.309 19.000 -0.066 0.000 0.814 27 A HN 0.442 nan 8.150 nan 0.000 0.444 28 F N 0.430 120.446 119.950 0.111 0.000 2.075 28 F HA -0.048 4.479 4.527 -0.000 0.000 0.297 28 F C 2.715 178.560 175.800 0.075 0.000 1.113 28 F CA 0.605 58.690 58.000 0.142 0.000 1.218 28 F CB -1.441 37.613 39.000 0.090 0.000 0.984 28 F HN 0.263 nan 8.300 nan 0.000 0.472 29 G N -0.382 108.552 108.800 0.222 0.000 2.574 29 G HA2 -0.408 3.552 3.960 0.000 0.000 0.220 29 G HA3 -0.408 3.552 3.960 0.000 0.000 0.220 29 G C 1.802 176.724 174.900 0.037 0.000 1.173 29 G CA 1.558 46.715 45.100 0.095 0.000 0.772 29 G HN 0.277 nan 8.290 nan 0.000 0.585 30 R N -0.091 120.366 120.500 -0.071 0.000 2.062 30 R HA 0.051 4.391 4.340 0.000 0.000 0.231 30 R C 2.308 178.532 176.300 -0.127 0.000 1.136 30 R CA 1.419 57.401 56.100 -0.197 0.000 0.948 30 R CB -0.868 29.166 30.300 -0.443 0.000 0.845 30 R HN 0.330 nan 8.270 nan 0.000 0.430 31 F N 1.303 121.303 119.950 0.083 0.000 2.234 31 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 31 F C 2.496 178.336 175.800 0.067 0.000 1.087 31 F CA 1.277 59.325 58.000 0.080 0.000 1.340 31 F CB -0.542 38.524 39.000 0.110 0.000 1.031 31 F HN 0.099 nan 8.300 nan 0.000 0.500 32 R N 0.958 121.595 120.500 0.229 0.000 2.073 32 R HA -0.161 4.179 4.340 0.000 0.000 0.229 32 R C 2.025 178.380 176.300 0.091 0.000 1.120 32 R CA 1.519 57.697 56.100 0.130 0.000 0.967 32 R CB -0.772 29.581 30.300 0.089 0.000 0.862 32 R HN 0.233 nan 8.270 nan 0.000 0.436 33 Q N 0.696 120.540 119.800 0.074 0.000 2.181 33 Q HA -0.022 4.318 4.340 0.000 0.000 0.205 33 Q C 1.909 177.944 176.000 0.059 0.000 0.980 33 Q CA 2.152 57.984 55.803 0.048 0.000 0.862 33 Q CB -0.388 28.367 28.738 0.027 0.000 0.905 33 Q HN 0.451 nan 8.270 nan 0.000 0.429 34 A N 0.354 123.223 122.820 0.082 0.000 1.908 34 A HA -0.186 4.134 4.320 0.000 0.000 0.218 34 A C 2.308 179.942 177.584 0.083 0.000 1.181 34 A CA 2.567 54.658 52.037 0.091 0.000 0.627 34 A CB -1.249 17.835 19.000 0.141 0.000 0.818 34 A HN 0.480 nan 8.150 nan 0.000 0.445 35 K N -0.427 120.023 120.400 0.083 0.000 2.015 35 K HA -0.099 4.221 4.320 0.000 0.000 0.216 35 K C 2.469 179.097 176.600 0.046 0.000 1.052 35 K CA 2.693 59.016 56.287 0.060 0.000 0.937 35 K CB -1.674 30.857 32.500 0.051 0.000 0.719 35 K HN 1.073 nan 8.250 nan 0.000 0.446 36 A N 0.732 123.576 122.820 0.041 0.000 1.851 36 A HA 0.117 4.437 4.320 0.000 0.000 0.216 36 A C 2.900 180.505 177.584 0.036 0.000 1.195 36 A CA 2.386 54.442 52.037 0.031 0.000 0.622 36 A CB -1.459 17.554 19.000 0.022 0.000 0.831 36 A HN 0.866 nan 8.150 nan 0.000 0.444 37 G N -0.207 108.622 108.800 0.048 0.000 2.553 37 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 37 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 37 G C 1.389 176.325 174.900 0.059 0.000 1.195 37 G CA 1.417 46.556 45.100 0.064 0.000 0.779 37 G HN 0.331 nan 8.290 nan 0.000 0.577 38 L N 1.213 122.471 121.223 0.057 0.000 2.017 38 L HA -0.056 4.284 4.340 0.000 0.000 0.208 38 L C 2.724 179.621 176.870 0.045 0.000 1.073 38 L CA 2.060 56.933 54.840 0.054 0.000 0.745 38 L CB -1.353 40.740 42.059 0.056 0.000 0.894 38 L HN 0.556 nan 8.230 nan 0.000 0.432 39 E N 0.038 120.261 120.200 0.039 0.000 2.097 39 E HA -0.278 4.072 4.350 0.000 0.000 0.196 39 E C 2.070 178.686 176.600 0.026 0.000 1.000 39 E CA 1.707 58.126 56.400 0.031 0.000 0.804 39 E CB 0.064 29.779 29.700 0.027 0.000 0.740 39 E HN 0.388 nan 8.360 nan 0.000 0.454 40 A N 1.541 124.375 122.820 0.022 0.000 1.883 40 A HA -0.125 4.195 4.320 0.000 0.000 0.217 40 A C 2.509 180.104 177.584 0.019 0.000 1.186 40 A CA 2.383 54.424 52.037 0.007 0.000 0.624 40 A CB -0.956 18.043 19.000 -0.002 0.000 0.822 40 A HN 0.476 nan 8.150 nan 0.000 0.444 41 A N -0.640 122.203 122.820 0.037 0.000 1.933 41 A HA -0.174 4.146 4.320 0.000 0.000 0.218 41 A C 2.110 179.720 177.584 0.042 0.000 1.175 41 A CA 2.049 54.113 52.037 0.046 0.000 0.628 41 A CB -0.449 18.587 19.000 0.061 0.000 0.814 41 A HN 0.540 nan 8.150 nan 0.000 0.444 42 K N -0.446 119.978 120.400 0.040 0.000 2.009 42 K HA -0.128 4.192 4.320 0.000 0.000 0.210 42 K C 2.292 178.913 176.600 0.034 0.000 1.049 42 K CA 1.399 57.709 56.287 0.037 0.000 0.929 42 K CB -0.339 32.181 32.500 0.034 0.000 0.714 42 K HN 0.436 nan 8.250 nan 0.000 0.440 43 A N 0.927 123.765 122.820 0.031 0.000 1.877 43 A HA -0.157 4.163 4.320 0.000 0.000 0.216 43 A C 2.116 179.724 177.584 0.040 0.000 1.186 43 A CA 1.367 53.423 52.037 0.033 0.000 0.620 43 A CB -0.725 18.291 19.000 0.028 0.000 0.822 43 A HN 0.237 nan 8.150 nan 0.000 0.443 44 L N -0.664 120.580 121.223 0.036 0.000 2.012 44 L HA -0.214 4.126 4.340 0.000 0.000 0.210 44 L C 2.853 179.752 176.870 0.048 0.000 1.073 44 L CA 1.932 56.801 54.840 0.048 0.000 0.748 44 L CB -1.028 41.055 42.059 0.040 0.000 0.891 44 L HN 0.374 nan 8.230 nan 0.000 0.431 45 T N -1.000 113.578 114.554 0.039 0.000 2.684 45 T HA -0.221 4.129 4.350 0.000 0.000 0.267 45 T C 2.098 176.821 174.700 0.038 0.000 1.036 45 T CA 1.800 63.922 62.100 0.037 0.000 1.148 45 T CB -0.319 68.572 68.868 0.038 0.000 0.863 45 T HN 0.522 nan 8.240 nan 0.000 0.436 46 S N 1.236 116.959 115.700 0.038 0.000 2.419 46 S HA -0.055 4.415 4.470 0.000 0.000 0.233 46 S C 1.688 176.312 174.600 0.040 0.000 1.016 46 S CA 0.919 59.140 58.200 0.036 0.000 0.974 46 S CB -0.322 62.897 63.200 0.033 0.000 0.786 46 S HN 0.460 nan 8.310 nan 0.000 0.492 47 K N 0.939 121.368 120.400 0.048 0.000 2.476 47 K HA 0.391 4.711 4.320 0.000 0.000 0.196 47 K C 2.008 178.645 176.600 0.061 0.000 1.025 47 K CA 0.328 56.648 56.287 0.056 0.000 1.138 47 K CB -0.142 32.399 32.500 0.069 0.000 0.860 47 K HN 0.468 nan 8.250 nan 0.000 0.515 48 A N 2.312 125.163 122.820 0.052 0.000 1.870 48 A HA -0.291 4.029 4.320 0.000 0.000 0.219 48 A C 1.600 179.213 177.584 0.048 0.000 1.224 48 A CA 2.224 54.291 52.037 0.050 0.000 0.650 48 A CB -0.486 18.537 19.000 0.038 0.000 0.836 48 A HN 0.232 nan 8.150 nan 0.000 0.454 49 D N -0.909 119.514 120.400 0.038 0.000 2.117 49 D HA -0.102 4.538 4.640 0.000 0.000 0.197 49 D C 2.318 178.637 176.300 0.032 0.000 0.987 49 D CA 1.567 55.584 54.000 0.028 0.000 0.829 49 D CB -0.441 40.373 40.800 0.022 0.000 0.961 49 D HN 0.463 nan 8.370 nan 0.000 0.460 50 S N -0.094 115.634 115.700 0.047 0.000 2.345 50 S HA -0.090 4.380 4.470 0.000 0.000 0.220 50 S C 2.190 176.847 174.600 0.095 0.000 1.031 50 S CA 0.609 58.846 58.200 0.061 0.000 0.996 50 S CB -0.373 62.867 63.200 0.067 0.000 0.882 50 S HN 0.166 nan 8.310 nan 0.000 0.445 51 L N 0.986 122.285 121.223 0.126 0.000 2.013 51 L HA -0.144 4.196 4.340 0.000 0.000 0.212 51 L C 2.482 179.426 176.870 0.123 0.000 1.073 51 L CA 1.646 56.607 54.840 0.202 0.000 0.753 51 L CB -0.632 41.533 42.059 0.176 0.000 0.890 51 L HN 0.395 nan 8.230 nan 0.000 0.432 52 I N -0.759 119.842 120.570 0.052 0.000 2.099 52 I HA -0.313 3.857 4.170 0.000 0.000 0.239 52 I C 2.639 178.698 176.117 -0.096 0.000 1.066 52 I CA 1.661 62.954 61.300 -0.012 0.000 1.324 52 I CB -0.439 37.560 38.000 -0.002 0.000 1.037 52 I HN 0.231 nan 8.210 nan 0.000 0.401 53 S N 1.037 116.691 115.700 -0.076 0.000 2.359 53 S HA -0.146 4.324 4.470 0.000 0.000 0.224 53 S C 2.202 176.665 174.600 -0.228 0.000 1.035 53 S CA 1.296 59.427 58.200 -0.114 0.000 1.018 53 S CB -1.247 61.919 63.200 -0.056 0.000 0.876 53 S HN 0.623 nan 8.310 nan 0.000 0.448 54 G N 1.757 110.417 108.800 -0.234 0.000 2.476 54 G HA2 -0.116 3.844 3.960 0.000 0.000 0.218 54 G HA3 -0.116 3.844 3.960 0.000 0.000 0.218 54 G C 1.588 175.767 174.900 -1.202 0.000 1.164 54 G CA 1.105 45.903 45.100 -0.504 0.000 0.768 54 G HN 0.637 nan 8.290 nan 0.000 0.560 55 A N 1.186 123.420 122.820 -0.977 0.000 1.873 55 A HA 0.284 4.604 4.320 0.000 0.000 0.215 55 A C 2.878 180.118 177.584 -0.573 0.000 1.186 55 A CA 2.371 53.939 52.037 -0.781 0.000 0.616 55 A CB -0.990 17.861 19.000 -0.249 0.000 0.823 55 A HN 0.902 nan 8.150 nan 0.000 0.442 56 A N -1.075 121.441 122.820 -0.505 0.000 1.892 56 A HA -0.288 4.032 4.320 0.000 0.000 0.218 56 A C 2.163 179.138 177.584 -1.015 0.000 1.188 56 A CA 2.386 53.988 52.037 -0.725 0.000 0.631 56 A CB -0.634 18.053 19.000 -0.521 0.000 0.822 56 A HN 0.501 nan 8.150 nan 0.000 0.447 57 Q N -0.395 119.050 119.800 -0.592 0.000 2.124 57 Q HA -0.047 4.293 4.340 0.000 0.000 0.202 57 Q C 2.103 177.909 176.000 -0.323 0.000 0.977 57 Q CA 2.055 57.654 55.803 -0.340 0.000 0.850 57 Q CB -0.704 27.913 28.738 -0.202 0.000 0.901 57 Q HN 0.600 nan 8.270 nan 0.000 0.429 58 A N -0.885 121.687 122.820 -0.413 0.000 1.902 58 A HA -0.117 4.203 4.320 0.000 0.000 0.217 58 A C 2.256 179.716 177.584 -0.207 0.000 1.181 58 A CA 1.632 53.509 52.037 -0.267 0.000 0.623 58 A CB -0.713 18.127 19.000 -0.267 0.000 0.818 58 A HN 0.250 nan 8.150 nan 0.000 0.443 59 V N -0.987 118.756 119.914 -0.284 0.000 2.307 59 V HA -0.247 3.873 4.120 0.000 0.000 0.245 59 V C 2.418 178.470 176.094 -0.070 0.000 1.045 59 V CA 1.826 64.050 62.300 -0.127 0.000 1.024 59 V CB -1.216 30.464 31.823 -0.238 0.000 0.651 59 V HN 0.643 nan 8.190 nan 0.000 0.449 60 Y N 0.926 121.131 120.300 -0.159 0.000 2.193 60 Y HA -0.183 4.367 4.550 0.000 0.000 0.285 60 Y C 2.537 178.343 175.900 -0.157 0.000 1.166 60 Y CA 0.848 58.837 58.100 -0.185 0.000 1.181 60 Y CB -1.280 37.072 38.460 -0.180 0.000 0.976 60 Y HN 0.310 nan 8.280 nan 0.000 0.520 61 N N 0.383 119.070 118.700 -0.023 0.000 2.142 61 N HA -0.157 4.583 4.740 0.000 0.000 0.186 61 N C 1.919 177.346 175.510 -0.138 0.000 1.023 61 N CA 1.400 54.410 53.050 -0.067 0.000 0.852 61 N CB -0.254 38.189 38.487 -0.073 0.000 0.998 61 N HN 0.340 nan 8.380 nan 0.000 0.424 62 K N -0.119 120.132 120.400 -0.247 0.000 2.155 62 K HA 0.015 4.335 4.320 0.000 0.000 0.203 62 K C -0.280 175.919 176.600 -0.667 0.000 1.052 62 K CA 0.928 56.904 56.287 -0.518 0.000 0.948 62 K CB 0.081 32.116 32.500 -0.775 0.000 0.728 62 K HN -0.019 nan 8.250 nan 0.000 0.448 63 F N 0.376 120.261 119.950 -0.109 0.000 2.531 63 F HA 0.357 4.884 4.527 -0.000 0.000 0.333 63 F C -2.150 173.413 175.800 -0.394 0.000 1.292 63 F CA -2.598 55.251 58.000 -0.253 0.000 1.184 63 F CB 1.543 40.265 39.000 -0.463 0.000 1.426 63 F HN -0.043 nan 8.300 nan 0.000 0.559 64 P HA -0.227 nan 4.420 nan 0.000 0.218 64 P C 1.595 178.826 177.300 -0.115 0.000 1.148 64 P CA 1.498 64.559 63.100 -0.066 0.000 0.822 64 P CB -0.233 31.467 31.700 -0.000 0.000 0.784 65 Y N -0.554 119.734 120.300 -0.021 0.000 2.384 65 Y HA -0.163 4.387 4.550 -0.000 0.000 0.289 65 Y C 1.924 177.686 175.900 -0.230 0.000 1.152 65 Y CA 1.416 59.450 58.100 -0.111 0.000 1.258 65 Y CB -2.495 35.921 38.460 -0.073 0.000 0.979 65 Y HN -0.027 nan 8.280 nan 0.000 0.549 66 T N -2.662 111.521 114.554 -0.618 0.000 3.007 66 T HA -0.111 4.239 4.350 0.000 0.000 0.270 66 T C 1.339 175.832 174.700 -0.346 0.000 1.107 66 T CA 1.124 62.924 62.100 -0.499 0.000 1.118 66 T CB -0.932 67.457 68.868 -0.798 0.000 0.889 66 T HN 0.592 nan 8.240 nan 0.000 0.506 67 T N -0.639 113.711 114.554 -0.340 0.000 3.163 67 T HA 0.295 4.645 4.350 0.000 0.000 0.252 67 T C 1.049 175.611 174.700 -0.231 0.000 1.056 67 T CA 0.011 61.893 62.100 -0.364 0.000 0.947 67 T CB -0.186 68.434 68.868 -0.413 0.000 1.016 67 T HN 0.690 nan 8.240 nan 0.000 0.554 68 Q N -0.564 119.121 119.800 -0.191 0.000 1.842 68 Q HA 0.391 4.731 4.340 0.000 0.000 0.180 68 Q C 0.080 175.994 176.000 -0.143 0.000 0.751 68 Q CA -0.394 55.326 55.803 -0.138 0.000 0.861 68 Q CB -0.118 28.557 28.738 -0.105 0.000 1.223 68 Q HN 0.334 nan 8.270 nan 0.000 0.401 69 M N 2.233 121.681 119.600 -0.254 0.000 2.217 69 M HA 0.237 4.717 4.480 0.000 0.000 0.354 69 M C -0.036 176.195 176.300 -0.115 0.000 1.225 69 M CA -0.177 54.948 55.300 -0.292 0.000 1.137 69 M CB 0.898 33.073 32.600 -0.708 0.000 1.576 69 M HN 0.126 nan 8.290 nan 0.000 0.461 70 Q N 1.543 121.336 119.800 -0.012 0.000 2.454 70 Q HA 0.541 4.881 4.340 0.000 0.000 0.247 70 Q C 0.319 176.433 176.000 0.191 0.000 1.028 70 Q CA 0.338 56.182 55.803 0.068 0.000 0.910 70 Q CB 1.045 29.810 28.738 0.045 0.000 1.276 70 Q HN 0.966 nan 8.270 nan 0.000 0.489 71 G N 1.368 110.280 108.800 0.187 0.000 2.592 71 G HA2 -0.036 3.924 3.960 0.000 0.000 0.685 71 G HA3 -0.036 3.924 3.960 0.000 0.000 0.685 71 G C -2.558 172.463 174.900 0.202 0.000 1.278 71 G CA -0.781 44.452 45.100 0.222 0.000 0.822 71 G HN 0.392 nan 8.290 nan 0.000 0.652 72 P HA 0.051 nan 4.420 nan 0.000 0.231 72 P C 1.528 178.871 177.300 0.071 0.000 1.168 72 P CA 0.968 64.127 63.100 0.098 0.000 0.779 72 P CB 0.093 31.857 31.700 0.106 0.000 0.844 73 N N -1.115 117.581 118.700 -0.008 0.000 2.515 73 N HA -0.102 4.638 4.740 0.000 0.000 0.185 73 N C 0.007 175.390 175.510 -0.212 0.000 1.109 73 N CA 0.584 53.572 53.050 -0.102 0.000 0.903 73 N CB -0.590 37.799 38.487 -0.163 0.000 0.969 73 N HN 0.174 nan 8.380 nan 0.000 0.450 74 Y N -0.268 120.087 120.300 0.092 0.000 2.631 74 Y HA 0.651 5.201 4.550 0.000 0.000 0.328 74 Y C 0.508 176.345 175.900 -0.105 0.000 1.118 74 Y CA -1.385 56.684 58.100 -0.050 0.000 1.206 74 Y CB 1.164 39.605 38.460 -0.032 0.000 1.337 74 Y HN 0.009 nan 8.280 nan 0.000 0.515 75 A N 0.028 122.836 122.820 -0.021 0.000 3.106 75 A HA 0.600 4.920 4.320 0.000 0.000 0.306 75 A C 0.942 178.402 177.584 -0.207 0.000 1.192 75 A CA 0.217 52.169 52.037 -0.141 0.000 0.994 75 A CB -1.053 17.802 19.000 -0.240 0.000 1.107 75 A HN 0.774 nan 8.150 nan 0.000 0.585 76 A N 0.189 122.949 122.820 -0.100 0.000 2.169 76 A HA 0.300 4.620 4.320 0.000 0.000 0.212 76 A C 0.750 178.277 177.584 -0.095 0.000 1.153 76 A CA 1.040 53.008 52.037 -0.115 0.000 0.756 76 A CB -0.144 18.816 19.000 -0.067 0.000 0.813 76 A HN 0.632 nan 8.150 nan 0.000 0.471 77 D N -3.444 116.913 120.400 -0.072 0.000 2.614 77 D HA 0.342 4.982 4.640 0.000 0.000 0.264 77 D C 0.598 176.862 176.300 -0.060 0.000 1.092 77 D CA -0.650 53.317 54.000 -0.055 0.000 1.071 77 D CB 0.295 41.081 40.800 -0.024 0.000 1.443 77 D HN -0.164 nan 8.370 nan 0.000 0.528 78 Q N -0.064 119.710 119.800 -0.043 0.000 2.050 78 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 78 Q C 2.027 178.011 176.000 -0.026 0.000 0.980 78 Q CA 1.892 57.673 55.803 -0.037 0.000 0.840 78 Q CB -0.210 28.513 28.738 -0.025 0.000 0.898 78 Q HN 0.548 nan 8.270 nan 0.000 0.424 79 R N -0.852 119.638 120.500 -0.016 0.000 2.113 79 R HA -0.175 4.165 4.340 0.000 0.000 0.244 79 R C 2.004 178.299 176.300 -0.008 0.000 1.142 79 R CA 1.838 57.934 56.100 -0.007 0.000 0.953 79 R CB -0.835 29.467 30.300 0.003 0.000 0.860 79 R HN 0.448 nan 8.270 nan 0.000 0.438 80 G N 0.498 109.292 108.800 -0.011 0.000 2.403 80 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 80 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 80 G C 1.328 176.221 174.900 -0.012 0.000 1.154 80 G CA 0.440 45.536 45.100 -0.007 0.000 0.784 80 G HN 0.318 nan 8.290 nan 0.000 0.538 81 K N 0.354 120.734 120.400 -0.034 0.000 2.097 81 K HA -0.060 4.260 4.320 0.000 0.000 0.206 81 K C 2.060 178.678 176.600 0.029 0.000 1.049 81 K CA 1.279 57.568 56.287 0.003 0.000 0.933 81 K CB -0.065 32.404 32.500 -0.050 0.000 0.717 81 K HN 0.127 nan 8.250 nan 0.000 0.442 82 D N 0.889 121.288 120.400 -0.002 0.000 2.097 82 D HA -0.126 4.514 4.640 0.000 0.000 0.195 82 D C 1.821 178.103 176.300 -0.030 0.000 0.989 82 D CA 1.023 55.014 54.000 -0.014 0.000 0.827 82 D CB -0.006 40.783 40.800 -0.018 0.000 0.966 82 D HN 0.012 nan 8.370 nan 0.000 0.456 83 K N 0.592 120.978 120.400 -0.023 0.000 2.020 83 K HA -0.152 4.168 4.320 0.000 0.000 0.212 83 K C 2.367 178.957 176.600 -0.016 0.000 1.050 83 K CA 0.580 56.849 56.287 -0.031 0.000 0.929 83 K CB -1.157 31.337 32.500 -0.009 0.000 0.714 83 K HN 0.236 nan 8.250 nan 0.000 0.443 84 C N 0.916 120.226 119.300 0.017 0.000 2.413 84 C HA -0.121 4.339 4.460 0.000 0.000 0.277 84 C C 2.901 177.883 174.990 -0.012 0.000 1.228 84 C CA 1.295 60.327 59.018 0.023 0.000 1.731 84 C CB -1.015 26.761 27.740 0.060 0.000 2.042 84 C HN 0.561 nan 8.230 nan 0.000 0.468 85 A N 0.242 123.046 122.820 -0.027 0.000 1.902 85 A HA -0.191 4.129 4.320 0.000 0.000 0.217 85 A C 2.368 179.892 177.584 -0.100 0.000 1.181 85 A CA 1.777 53.781 52.037 -0.055 0.000 0.623 85 A CB -0.850 18.127 19.000 -0.038 0.000 0.818 85 A HN 0.729 nan 8.150 nan 0.000 0.443 86 R N -0.154 120.249 120.500 -0.161 0.000 2.112 86 R HA -0.245 4.095 4.340 0.000 0.000 0.242 86 R C 1.556 177.495 176.300 -0.601 0.000 1.137 86 R CA 2.361 58.239 56.100 -0.370 0.000 0.944 86 R CB -0.586 29.497 30.300 -0.361 0.000 0.857 86 R HN 0.485 nan 8.270 nan 0.000 0.435 87 D N 0.259 120.476 120.400 -0.305 0.000 2.104 87 D HA -0.163 4.477 4.640 0.000 0.000 0.194 87 D C 1.950 178.391 176.300 0.235 0.000 0.994 87 D CA 1.520 55.509 54.000 -0.019 0.000 0.830 87 D CB -0.245 40.767 40.800 0.353 0.000 0.959 87 D HN 0.352 nan 8.370 nan 0.000 0.452 88 I N 0.785 121.472 120.570 0.196 0.000 2.226 88 I HA -0.168 4.002 4.170 0.000 0.000 0.245 88 I C 2.559 178.786 176.117 0.184 0.000 1.100 88 I CA 1.263 62.698 61.300 0.225 0.000 1.374 88 I CB -0.658 37.383 38.000 0.069 0.000 1.057 88 I HN 0.037 nan 8.210 nan 0.000 0.413 89 G N 0.672 109.504 108.800 0.054 0.000 2.529 89 G HA2 -0.305 3.655 3.960 0.000 0.000 0.219 89 G HA3 -0.305 3.655 3.960 0.000 0.000 0.219 89 G C 1.466 176.464 174.900 0.163 0.000 1.177 89 G CA 0.970 46.102 45.100 0.053 0.000 0.773 89 G HN 0.209 nan 8.290 nan 0.000 0.573 90 Y N 0.118 120.438 120.300 0.034 0.000 2.081 90 Y HA -0.170 4.380 4.550 0.000 0.000 0.280 90 Y C 2.695 178.557 175.900 -0.064 0.000 1.163 90 Y CA 0.750 58.822 58.100 -0.048 0.000 1.135 90 Y CB -1.488 36.924 38.460 -0.081 0.000 0.970 90 Y HN 0.301 nan 8.280 nan 0.000 0.498 91 Y N -0.847 119.563 120.300 0.184 0.000 2.081 91 Y HA -0.283 4.267 4.550 -0.000 0.000 0.280 91 Y C 2.576 178.520 175.900 0.074 0.000 1.163 91 Y CA 1.626 59.797 58.100 0.118 0.000 1.135 91 Y CB -0.963 37.578 38.460 0.136 0.000 0.970 91 Y HN 0.089 nan 8.280 nan 0.000 0.498 92 L N 0.379 121.741 121.223 0.231 0.000 2.012 92 L HA -0.221 4.119 4.340 0.000 0.000 0.210 92 L C 2.546 179.418 176.870 0.002 0.000 1.073 92 L CA 1.832 56.746 54.840 0.123 0.000 0.748 92 L CB -0.706 41.419 42.059 0.110 0.000 0.891 92 L HN 0.116 nan 8.230 nan 0.000 0.431 93 R N -1.250 119.213 120.500 -0.061 0.000 2.094 93 R HA -0.219 4.121 4.340 0.000 0.000 0.239 93 R C 2.194 178.167 176.300 -0.545 0.000 1.137 93 R CA 2.180 58.098 56.100 -0.302 0.000 0.943 93 R CB -0.203 29.921 30.300 -0.293 0.000 0.850 93 R HN 0.297 nan 8.270 nan 0.000 0.433 94 M N 0.060 119.464 119.600 -0.327 0.000 2.106 94 M HA -0.154 4.326 4.480 0.000 0.000 0.259 94 M C 2.309 178.546 176.300 -0.104 0.000 1.068 94 M CA 1.340 56.532 55.300 -0.180 0.000 1.100 94 M CB -0.817 31.754 32.600 -0.048 0.000 1.351 94 M HN 0.110 nan 8.290 nan 0.000 0.404 95 V N 0.625 120.517 119.914 -0.037 0.000 2.490 95 V HA -0.241 3.879 4.120 0.000 0.000 0.250 95 V C 2.705 178.782 176.094 -0.029 0.000 1.061 95 V CA 2.137 64.443 62.300 0.010 0.000 1.064 95 V CB -1.578 30.325 31.823 0.133 0.000 0.670 95 V HN 0.644 nan 8.190 nan 0.000 0.461 96 T N -2.070 112.449 114.554 -0.058 0.000 2.737 96 T HA -0.241 4.109 4.350 0.000 0.000 0.265 96 T C 1.904 176.642 174.700 0.064 0.000 1.038 96 T CA 1.578 63.673 62.100 -0.008 0.000 1.144 96 T CB -0.579 68.276 68.868 -0.021 0.000 0.866 96 T HN 0.351 nan 8.240 nan 0.000 0.434 97 Y N 1.509 121.783 120.300 -0.044 0.000 2.114 97 Y HA -0.095 4.455 4.550 0.000 0.000 0.282 97 Y C 3.310 179.114 175.900 -0.159 0.000 1.165 97 Y CA -0.266 57.797 58.100 -0.062 0.000 1.148 97 Y CB -1.617 36.834 38.460 -0.016 0.000 0.972 97 Y HN 0.361 nan 8.280 nan 0.000 0.504 98 C N -0.031 119.181 119.300 -0.146 0.000 2.393 98 C HA -0.231 4.229 4.460 0.000 0.000 0.276 98 C C 2.932 177.648 174.990 -0.456 0.000 1.215 98 C CA 1.021 59.685 59.018 -0.589 0.000 1.743 98 C CB -1.564 25.331 27.740 -1.407 0.000 2.044 98 C HN 0.500 nan 8.230 nan 0.000 0.464 99 L N 0.528 121.637 121.223 -0.190 0.000 2.013 99 L HA -0.215 4.125 4.340 0.000 0.000 0.212 99 L C 2.586 179.488 176.870 0.053 0.000 1.073 99 L CA 1.544 56.441 54.840 0.095 0.000 0.753 99 L CB -0.672 41.463 42.059 0.127 0.000 0.890 99 L HN 0.356 nan 8.230 nan 0.000 0.432 100 I N -0.001 120.592 120.570 0.039 0.000 2.179 100 I HA -0.265 3.905 4.170 0.000 0.000 0.242 100 I C 2.696 178.820 176.117 0.012 0.000 1.088 100 I CA 1.708 63.034 61.300 0.044 0.000 1.357 100 I CB -1.141 36.898 38.000 0.065 0.000 1.051 100 I HN 0.237 nan 8.210 nan 0.000 0.409 101 A N 0.080 122.886 122.820 -0.024 0.000 2.119 101 A HA 0.205 4.525 4.320 0.000 0.000 0.216 101 A C 1.884 179.437 177.584 -0.052 0.000 1.152 101 A CA 1.083 53.089 52.037 -0.053 0.000 0.708 101 A CB -0.635 18.314 19.000 -0.085 0.000 0.805 101 A HN 0.632 nan 8.150 nan 0.000 0.460 102 G N -2.469 106.320 108.800 -0.019 0.000 2.149 102 G HA2 0.276 4.236 3.960 0.000 0.000 0.235 102 G HA3 0.276 4.236 3.960 0.000 0.000 0.235 102 G C 0.593 175.524 174.900 0.051 0.000 1.018 102 G CA 0.394 45.515 45.100 0.034 0.000 0.728 102 G HN 1.944 nan 8.290 nan 0.000 0.508 103 G N -2.480 106.317 108.800 -0.005 0.000 2.451 103 G HA2 0.668 4.628 3.960 0.000 0.000 0.292 103 G HA3 0.668 4.628 3.960 0.000 0.000 0.292 103 G C 0.615 175.393 174.900 -0.203 0.000 1.427 103 G CA 0.843 45.935 45.100 -0.012 0.000 0.792 103 G HN 1.345 nan 8.290 nan 0.000 0.498 104 T N -1.868 112.571 114.554 -0.192 0.000 3.113 104 T HA 0.157 4.507 4.350 0.000 0.000 0.263 104 T C 2.358 176.926 174.700 -0.220 0.000 1.143 104 T CA 1.765 63.669 62.100 -0.327 0.000 1.090 104 T CB -0.145 68.341 68.868 -0.637 0.000 0.922 104 T HN 1.271 nan 8.240 nan 0.000 0.521 105 G N 2.937 111.623 108.800 -0.190 0.000 2.599 105 G HA2 -0.193 3.767 3.960 0.000 0.000 0.219 105 G HA3 -0.193 3.767 3.960 0.000 0.000 0.219 105 G C -0.549 174.204 174.900 -0.245 0.000 1.193 105 G CA 1.000 45.992 45.100 -0.180 0.000 0.778 105 G HN 0.465 nan 8.290 nan 0.000 0.589 106 P HA -0.114 nan 4.420 nan 0.000 0.215 106 P C 2.089 179.246 177.300 -0.239 0.000 1.153 106 P CA 1.263 64.172 63.100 -0.319 0.000 0.853 106 P CB -0.140 31.542 31.700 -0.030 0.000 0.788 107 M N -0.789 118.753 119.600 -0.097 0.000 2.175 107 M HA -0.159 4.321 4.480 0.000 0.000 0.264 107 M C 1.270 177.560 176.300 -0.017 0.000 1.063 107 M CA 1.850 57.142 55.300 -0.014 0.000 1.119 107 M CB -0.479 32.151 32.600 0.050 0.000 1.377 107 M HN -0.167 nan 8.290 nan 0.000 0.415 108 D N 0.282 120.666 120.400 -0.026 0.000 2.104 108 D HA -0.235 4.405 4.640 0.000 0.000 0.194 108 D C 1.761 178.007 176.300 -0.090 0.000 0.994 108 D CA 1.715 55.713 54.000 -0.004 0.000 0.830 108 D CB -0.234 40.563 40.800 -0.005 0.000 0.959 108 D HN 0.584 nan 8.370 nan 0.000 0.452 109 E N -1.132 118.926 120.200 -0.236 0.000 2.122 109 E HA -0.111 4.239 4.350 0.000 0.000 0.190 109 E C 1.585 178.088 176.600 -0.163 0.000 0.977 109 E CA 0.433 56.664 56.400 -0.281 0.000 0.820 109 E CB 0.113 29.522 29.700 -0.485 0.000 0.770 109 E HN 0.217 nan 8.360 nan 0.000 0.462 110 Y N -0.339 119.933 120.300 -0.048 0.000 2.448 110 Y HA 0.146 4.696 4.550 0.000 0.000 0.289 110 Y C 1.817 177.648 175.900 -0.114 0.000 1.114 110 Y CA 0.380 58.434 58.100 -0.077 0.000 1.235 110 Y CB -0.023 38.400 38.460 -0.062 0.000 1.045 110 Y HN 0.116 nan 8.280 nan 0.000 0.554 111 L N -1.898 119.335 121.223 0.016 0.000 2.614 111 L HA 0.113 4.453 4.340 0.000 0.000 0.185 111 L C 1.832 178.653 176.870 -0.081 0.000 1.098 111 L CA 0.336 55.122 54.840 -0.091 0.000 0.852 111 L CB -0.126 41.808 42.059 -0.209 0.000 1.213 111 L HN -0.148 nan 8.230 nan 0.000 0.491 112 I N 1.548 122.093 120.570 -0.042 0.000 2.202 112 I HA -0.096 4.074 4.170 0.000 0.000 0.242 112 I C 1.457 177.561 176.117 -0.021 0.000 1.091 112 I CA 0.921 62.207 61.300 -0.022 0.000 1.368 112 I CB -1.442 36.568 38.000 0.018 0.000 1.058 112 I HN 0.241 nan 8.210 nan 0.000 0.410 113 A N 0.749 123.559 122.820 -0.016 0.000 2.484 113 A HA 0.406 4.726 4.320 0.000 0.000 0.268 113 A C 1.411 178.989 177.584 -0.010 0.000 1.114 113 A CA 0.727 52.756 52.037 -0.012 0.000 0.780 113 A CB -0.547 18.445 19.000 -0.014 0.000 1.061 113 A HN 0.783 nan 8.150 nan 0.000 0.505 114 G N 2.131 110.927 108.800 -0.008 0.000 2.175 114 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 114 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 114 G C 0.873 175.774 174.900 0.001 0.000 0.982 114 G CA 0.514 45.614 45.100 0.000 0.000 0.641 114 G HN 0.969 nan 8.290 nan 0.000 0.527 115 I N 1.910 122.472 120.570 -0.014 0.000 2.208 115 I HA -0.029 4.141 4.170 0.000 0.000 0.245 115 I C 2.201 178.313 176.117 -0.009 0.000 1.097 115 I CA 2.411 63.698 61.300 -0.022 0.000 1.363 115 I CB -0.273 37.703 38.000 -0.039 0.000 1.051 115 I HN 0.241 nan 8.210 nan 0.000 0.413 116 D N 0.227 120.621 120.400 -0.010 0.000 2.149 116 D HA -0.211 4.429 4.640 0.000 0.000 0.198 116 D C 2.136 178.438 176.300 0.002 0.000 0.990 116 D CA 1.306 55.300 54.000 -0.010 0.000 0.839 116 D CB -0.146 40.645 40.800 -0.015 0.000 0.948 116 D HN 0.441 nan 8.370 nan 0.000 0.460 117 E N 0.102 120.309 120.200 0.011 0.000 2.072 117 E HA -0.051 4.299 4.350 0.000 0.000 0.191 117 E C 2.291 178.925 176.600 0.058 0.000 0.985 117 E CA 0.322 56.734 56.400 0.022 0.000 0.801 117 E CB -0.086 29.626 29.700 0.021 0.000 0.750 117 E HN 0.276 nan 8.360 nan 0.000 0.452 118 I N 1.376 122.000 120.570 0.090 0.000 2.099 118 I HA -0.333 3.837 4.170 0.000 0.000 0.239 118 I C 1.810 178.043 176.117 0.192 0.000 1.066 118 I CA 1.086 62.499 61.300 0.188 0.000 1.324 118 I CB -0.341 37.736 38.000 0.129 0.000 1.037 118 I HN 0.135 nan 8.210 nan 0.000 0.401 119 N N 0.387 119.140 118.700 0.089 0.000 2.166 119 N HA -0.184 4.556 4.740 0.000 0.000 0.186 119 N C 1.877 177.405 175.510 0.030 0.000 1.019 119 N CA 0.991 54.077 53.050 0.060 0.000 0.856 119 N CB -0.466 38.020 38.487 -0.003 0.000 0.993 119 N HN 0.326 nan 8.380 nan 0.000 0.426 120 R N 0.675 121.181 120.500 0.011 0.000 2.070 120 R HA -0.049 4.291 4.340 0.000 0.000 0.233 120 R C 1.736 178.022 176.300 -0.023 0.000 1.137 120 R CA 1.566 57.657 56.100 -0.016 0.000 0.945 120 R CB -0.553 29.735 30.300 -0.020 0.000 0.845 120 R HN 0.133 nan 8.270 nan 0.000 0.430 121 T N 0.414 114.955 114.554 -0.022 0.000 2.684 121 T HA -0.143 4.207 4.350 0.000 0.000 0.267 121 T C 1.231 175.779 174.700 -0.253 0.000 1.036 121 T CA 1.584 63.597 62.100 -0.145 0.000 1.148 121 T CB -0.219 68.532 68.868 -0.194 0.000 0.863 121 T HN 0.193 nan 8.240 nan 0.000 0.436 122 F N 0.781 120.727 119.950 -0.006 0.000 2.765 122 F HA 0.291 4.818 4.527 -0.000 0.000 0.302 122 F C 1.024 176.811 175.800 -0.021 0.000 1.111 122 F CA -0.191 57.809 58.000 -0.000 0.000 1.359 122 F CB -0.211 38.804 39.000 0.025 0.000 1.097 122 F HN 0.110 nan 8.300 nan 0.000 0.577 123 E N 1.027 121.269 120.200 0.071 0.000 2.389 123 E HA -0.219 4.131 4.350 0.000 0.000 0.243 123 E C -0.750 175.811 176.600 -0.065 0.000 1.154 123 E CA -0.047 56.343 56.400 -0.017 0.000 0.723 123 E CB -1.449 28.236 29.700 -0.026 0.000 1.261 123 E HN 0.337 nan 8.360 nan 0.000 0.390 124 L N 0.318 121.513 121.223 -0.047 0.000 2.307 124 L HA 0.376 4.716 4.340 0.000 0.000 0.282 124 L C 0.691 177.238 176.870 -0.539 0.000 1.051 124 L CA -0.534 54.189 54.840 -0.195 0.000 0.804 124 L CB 1.696 43.863 42.059 0.179 0.000 1.197 124 L HN -0.014 nan 8.230 nan 0.000 0.431 125 S N 2.895 117.722 115.700 -1.456 0.000 2.475 125 S HA 0.346 4.816 4.470 0.000 0.000 0.281 125 S C -1.665 172.517 174.600 -0.698 0.000 1.198 125 S CA -1.408 56.066 58.200 -1.211 0.000 1.063 125 S CB 1.244 63.419 63.200 -1.708 0.000 0.972 125 S HN 0.380 nan 8.310 nan 0.000 0.486 126 P HA -0.071 nan 4.420 nan 0.000 0.218 126 P C 1.502 178.777 177.300 -0.042 0.000 1.148 126 P CA 0.973 64.055 63.100 -0.030 0.000 0.822 126 P CB 0.022 31.695 31.700 -0.045 0.000 0.784 127 S N -1.424 114.162 115.700 -0.190 0.000 2.380 127 S HA -0.207 4.263 4.470 0.000 0.000 0.229 127 S C 1.562 176.178 174.600 0.028 0.000 1.043 127 S CA 1.304 59.467 58.200 -0.063 0.000 1.038 127 S CB -1.010 62.113 63.200 -0.128 0.000 0.872 127 S HN 0.224 nan 8.310 nan 0.000 0.456 128 W N 0.719 121.808 121.300 -0.351 0.000 2.354 128 W HA -0.048 4.612 4.660 0.000 0.000 0.315 128 W C 2.128 178.503 176.519 -0.240 0.000 1.206 128 W CA 0.292 57.386 57.345 -0.419 0.000 1.290 128 W CB -1.756 27.352 29.460 -0.588 0.000 1.152 128 W HN 0.406 nan 8.180 nan 0.000 0.489 129 Y N 0.054 120.425 120.300 0.118 0.000 2.224 129 Y HA -0.172 4.378 4.550 0.000 0.000 0.289 129 Y C 2.488 178.329 175.900 -0.098 0.000 1.146 129 Y CA 1.357 59.411 58.100 -0.077 0.000 1.182 129 Y CB -1.236 37.098 38.460 -0.210 0.000 0.983 129 Y HN -0.147 nan 8.280 nan 0.000 0.524 130 I N -0.232 120.414 120.570 0.127 0.000 2.208 130 I HA -0.290 3.880 4.170 0.000 0.000 0.245 130 I C 2.457 178.643 176.117 0.116 0.000 1.097 130 I CA 1.655 63.013 61.300 0.097 0.000 1.363 130 I CB -0.261 37.803 38.000 0.107 0.000 1.051 130 I HN 0.138 nan 8.210 nan 0.000 0.413 131 E N 1.281 121.590 120.200 0.183 0.000 2.118 131 E HA -0.215 4.135 4.350 0.000 0.000 0.195 131 E C 2.109 178.771 176.600 0.102 0.000 0.992 131 E CA 1.653 58.152 56.400 0.165 0.000 0.804 131 E CB -0.194 29.659 29.700 0.255 0.000 0.741 131 E HN 0.438 nan 8.360 nan 0.000 0.458 132 A N 0.288 123.139 122.820 0.051 0.000 1.883 132 A HA -0.158 4.162 4.320 0.000 0.000 0.217 132 A C 2.303 179.939 177.584 0.086 0.000 1.186 132 A CA 1.626 53.670 52.037 0.013 0.000 0.624 132 A CB -0.788 18.183 19.000 -0.047 0.000 0.822 132 A HN 0.333 nan 8.150 nan 0.000 0.444 133 L N -0.964 120.290 121.223 0.052 0.000 2.093 133 L HA -0.168 4.172 4.340 0.000 0.000 0.208 133 L C 2.547 179.480 176.870 0.104 0.000 1.085 133 L CA 1.621 56.506 54.840 0.075 0.000 0.755 133 L CB -0.417 41.663 42.059 0.035 0.000 0.904 133 L HN 0.313 nan 8.230 nan 0.000 0.435 134 K N -0.768 119.690 120.400 0.097 0.000 2.097 134 K HA -0.225 4.095 4.320 0.000 0.000 0.206 134 K C 2.149 178.792 176.600 0.073 0.000 1.049 134 K CA 1.586 57.919 56.287 0.077 0.000 0.933 134 K CB -0.284 32.259 32.500 0.072 0.000 0.717 134 K HN 0.181 nan 8.250 nan 0.000 0.442 135 Y N 1.622 121.915 120.300 -0.013 0.000 2.181 135 Y HA -0.209 4.341 4.550 0.000 0.000 0.288 135 Y C 1.791 177.674 175.900 -0.029 0.000 1.146 135 Y CA 1.382 59.464 58.100 -0.031 0.000 1.164 135 Y CB -0.076 38.360 38.460 -0.040 0.000 0.982 135 Y HN -0.051 nan 8.280 nan 0.000 0.515 136 I N 0.236 120.912 120.570 0.178 0.000 2.127 136 I HA -0.362 3.808 4.170 0.000 0.000 0.241 136 I C 2.389 178.487 176.117 -0.033 0.000 1.075 136 I CA 1.751 63.122 61.300 0.119 0.000 1.334 136 I CB -0.520 37.605 38.000 0.209 0.000 1.040 136 I HN 0.179 nan 8.210 nan 0.000 0.405 137 K N 0.902 121.305 120.400 0.004 0.000 2.034 137 K HA -0.244 4.076 4.320 0.000 0.000 0.214 137 K C 2.167 178.516 176.600 -0.418 0.000 1.051 137 K CA 1.963 58.194 56.287 -0.093 0.000 0.931 137 K CB -0.360 32.141 32.500 0.001 0.000 0.715 137 K HN 0.366 nan 8.250 nan 0.000 0.446 138 A N 1.005 123.628 122.820 -0.328 0.000 2.067 138 A HA -0.095 4.225 4.320 0.000 0.000 0.219 138 A C 1.378 178.686 177.584 -0.460 0.000 1.158 138 A CA 1.292 53.115 52.037 -0.356 0.000 0.661 138 A CB -0.070 18.758 19.000 -0.287 0.000 0.801 138 A HN 0.293 nan 8.150 nan 0.000 0.452 139 N N -1.299 117.065 118.700 -0.560 0.000 2.159 139 N HA 0.024 4.764 4.740 0.000 0.000 0.217 139 N C 0.846 176.202 175.510 -0.257 0.000 1.223 139 N CA 0.644 53.416 53.050 -0.463 0.000 0.896 139 N CB 0.129 38.190 38.487 -0.711 0.000 1.064 139 N HN 0.817 nan 8.380 nan 0.000 0.518 140 H N -0.096 118.919 119.070 -0.092 0.000 2.457 140 H HA 0.170 4.726 4.556 0.000 0.000 0.294 140 H C 1.497 176.812 175.328 -0.020 0.000 1.064 140 H CA 1.179 57.211 56.048 -0.026 0.000 1.330 140 H CB -0.572 29.193 29.762 0.005 0.000 1.395 140 H HN 0.096 nan 8.280 nan 0.000 0.541 141 G N 0.281 109.140 108.800 0.098 0.000 2.160 141 G HA2 -0.300 3.660 3.960 0.000 0.000 0.251 141 G HA3 -0.300 3.660 3.960 0.000 0.000 0.251 141 G C 0.046 175.059 174.900 0.189 0.000 1.008 141 G CA 0.418 45.577 45.100 0.099 0.000 0.724 141 G HN 0.464 nan 8.290 nan 0.000 0.514 142 L N 0.379 121.836 121.223 0.389 0.000 2.475 142 L HA 0.661 5.001 4.340 0.000 0.000 0.253 142 L C 1.101 178.049 176.870 0.129 0.000 1.198 142 L CA 0.196 55.124 54.840 0.146 0.000 0.814 142 L CB 1.246 43.266 42.059 -0.066 0.000 1.134 142 L HN 0.516 nan 8.230 nan 0.000 0.478 143 S N -0.872 114.864 115.700 0.060 0.000 2.651 143 S HA 0.868 5.338 4.470 0.000 0.000 0.279 143 S C -0.127 174.488 174.600 0.023 0.000 1.148 143 S CA -0.234 57.994 58.200 0.046 0.000 0.837 143 S CB 1.603 64.824 63.200 0.035 0.000 1.138 143 S HN 1.244 nan 8.310 nan 0.000 0.478 144 G N 1.468 110.280 108.800 0.019 0.000 2.569 144 G HA2 -0.250 3.710 3.960 0.000 0.000 0.259 144 G HA3 -0.250 3.710 3.960 0.000 0.000 0.259 144 G C 0.087 174.988 174.900 0.002 0.000 1.263 144 G CA 0.648 45.753 45.100 0.009 0.000 0.928 144 G HN 0.772 nan 8.290 nan 0.000 0.572 145 D N 0.441 120.840 120.400 -0.002 0.000 2.144 145 D HA 0.044 4.684 4.640 0.000 0.000 0.199 145 D C 2.800 179.089 176.300 -0.019 0.000 0.984 145 D CA 2.175 56.170 54.000 -0.009 0.000 0.834 145 D CB -0.755 40.044 40.800 -0.003 0.000 0.955 145 D HN 0.841 nan 8.370 nan 0.000 0.465 146 A N 1.310 124.121 122.820 -0.015 0.000 1.873 146 A HA -0.167 4.153 4.320 0.000 0.000 0.218 146 A C 2.371 179.912 177.584 -0.072 0.000 1.193 146 A CA 2.671 54.690 52.037 -0.030 0.000 0.629 146 A CB -0.900 18.087 19.000 -0.023 0.000 0.826 146 A HN 0.255 nan 8.150 nan 0.000 0.447 147 A N -0.646 122.140 122.820 -0.057 0.000 1.883 147 A HA -0.043 4.277 4.320 0.000 0.000 0.217 147 A C 2.255 179.813 177.584 -0.044 0.000 1.186 147 A CA 2.065 54.066 52.037 -0.059 0.000 0.624 147 A CB -1.107 17.935 19.000 0.071 0.000 0.822 147 A HN 0.518 nan 8.150 nan 0.000 0.444 148 V N -0.069 119.826 119.914 -0.032 0.000 2.343 148 V HA -0.264 3.856 4.120 0.000 0.000 0.247 148 V C 2.503 178.535 176.094 -0.102 0.000 1.051 148 V CA 2.272 64.546 62.300 -0.043 0.000 1.036 148 V CB -0.810 30.992 31.823 -0.036 0.000 0.654 148 V HN 0.698 nan 8.190 nan 0.000 0.451 149 E N 0.153 120.281 120.200 -0.120 0.000 2.047 149 E HA -0.199 4.151 4.350 0.000 0.000 0.191 149 E C 2.318 178.741 176.600 -0.294 0.000 0.987 149 E CA 1.290 57.557 56.400 -0.222 0.000 0.799 149 E CB -0.176 29.456 29.700 -0.113 0.000 0.752 149 E HN 0.556 nan 8.360 nan 0.000 0.449 150 A N 1.523 124.271 122.820 -0.119 0.000 1.877 150 A HA -0.219 4.101 4.320 0.000 0.000 0.216 150 A C 1.885 179.461 177.584 -0.013 0.000 1.186 150 A CA 1.657 53.679 52.037 -0.025 0.000 0.620 150 A CB -0.650 18.263 19.000 -0.144 0.000 0.822 150 A HN 0.243 nan 8.150 nan 0.000 0.443 151 N N 0.615 119.299 118.700 -0.026 0.000 2.149 151 N HA -0.162 4.578 4.740 0.000 0.000 0.188 151 N C 2.069 177.576 175.510 -0.006 0.000 1.019 151 N CA 1.813 54.890 53.050 0.045 0.000 0.857 151 N CB -0.554 37.973 38.487 0.066 0.000 0.997 151 N HN 0.675 nan 8.380 nan 0.000 0.426 152 S N 0.065 115.676 115.700 -0.148 0.000 2.383 152 S HA -0.159 4.311 4.470 0.000 0.000 0.229 152 S C 1.871 176.402 174.600 -0.115 0.000 1.030 152 S CA 0.837 58.921 58.200 -0.193 0.000 1.002 152 S CB -0.651 62.332 63.200 -0.361 0.000 0.829 152 S HN 0.302 nan 8.310 nan 0.000 0.467 153 Y N 1.972 122.319 120.300 0.078 0.000 2.220 153 Y HA 0.206 4.756 4.550 -0.000 0.000 0.291 153 Y C 2.374 178.394 175.900 0.199 0.000 1.129 153 Y CA 0.215 58.387 58.100 0.121 0.000 1.161 153 Y CB -0.917 37.583 38.460 0.066 0.000 0.997 153 Y HN 0.201 nan 8.280 nan 0.000 0.522 154 L N -0.223 121.170 121.223 0.282 0.000 2.017 154 L HA -0.236 4.104 4.340 0.000 0.000 0.208 154 L C 1.923 178.910 176.870 0.195 0.000 1.073 154 L CA 1.601 56.579 54.840 0.231 0.000 0.745 154 L CB -0.512 41.662 42.059 0.191 0.000 0.894 154 L HN 0.169 nan 8.230 nan 0.000 0.432 155 D N -1.268 119.229 120.400 0.161 0.000 2.224 155 D HA -0.196 4.444 4.640 0.000 0.000 0.205 155 D C 1.878 178.274 176.300 0.161 0.000 0.965 155 D CA 0.971 55.048 54.000 0.129 0.000 0.852 155 D CB -0.064 40.791 40.800 0.091 0.000 0.947 155 D HN 0.323 nan 8.370 nan 0.000 0.494 156 Y N 2.062 122.419 120.300 0.095 0.000 2.114 156 Y HA -0.202 4.348 4.550 0.000 0.000 0.284 156 Y C 2.383 178.356 175.900 0.122 0.000 1.143 156 Y CA 1.831 59.996 58.100 0.108 0.000 1.135 156 Y CB -0.432 38.120 38.460 0.154 0.000 0.980 156 Y HN -0.050 nan 8.280 nan 0.000 0.499 157 A N 0.472 123.436 122.820 0.240 0.000 1.917 157 A HA -0.238 4.082 4.320 0.000 0.000 0.219 157 A C 2.301 179.922 177.584 0.062 0.000 1.182 157 A CA 2.281 54.420 52.037 0.169 0.000 0.633 157 A CB -1.285 17.916 19.000 0.334 0.000 0.819 157 A HN 0.605 nan 8.150 nan 0.000 0.448 158 I N -0.060 120.551 120.570 0.068 0.000 2.142 158 I HA -0.287 3.883 4.170 0.000 0.000 0.240 158 I C 2.242 178.359 176.117 -0.000 0.000 1.078 158 I CA 1.352 62.675 61.300 0.038 0.000 1.343 158 I CB -0.491 37.542 38.000 0.055 0.000 1.046 158 I HN 0.324 nan 8.210 nan 0.000 0.405 159 N N 1.040 119.725 118.700 -0.025 0.000 2.137 159 N HA -0.184 4.556 4.740 0.000 0.000 0.190 159 N C 1.856 177.305 175.510 -0.102 0.000 1.017 159 N CA 1.705 54.720 53.050 -0.058 0.000 0.859 159 N CB -0.328 38.119 38.487 -0.067 0.000 1.002 159 N HN 0.398 nan 8.380 nan 0.000 0.428 160 A N 0.557 123.274 122.820 -0.172 0.000 2.019 160 A HA -0.016 4.304 4.320 0.000 0.000 0.219 160 A C 2.031 179.572 177.584 -0.072 0.000 1.164 160 A CA 0.836 52.772 52.037 -0.169 0.000 0.644 160 A CB -0.348 18.515 19.000 -0.229 0.000 0.805 160 A HN 0.245 nan 8.150 nan 0.000 0.449 161 L N 0.102 121.304 121.223 -0.035 0.000 2.653 161 L HA 0.154 4.494 4.340 0.000 0.000 0.231 161 L C 0.612 177.475 176.870 -0.012 0.000 1.153 161 L CA 0.228 55.061 54.840 -0.011 0.000 0.933 161 L CB -0.059 42.009 42.059 0.015 0.000 1.175 161 L HN 0.515 nan 8.230 nan 0.000 0.473 162 S N 0.000 115.689 115.700 -0.018 0.000 2.498 162 S HA 0.000 4.470 4.470 0.000 0.000 0.327 162 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 162 S CB 0.000 63.204 63.200 0.007 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517