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 1wpl_1_H DATA FIRST_RESID 48 DATA SEQUENCE RPRSEEDNEL NLPNLAAAYS SILRSLGEDP QRQGLLKTPW RAATAMQFFT DATA SEQUENCE KGYQETISDV LNDAIFDEDH DEMVIVKDID MFSMCEHHLV PFVGRVHIGY DATA SEQUENCE LPNKQVLGLS KLARIVEIYS RRLQVQERLT KQIAVAITEA LQPAGVGVVI DATA SEQUENCE EATHMCMVMR GVQKMNSKTV TSTMLGVFRE DPKTREEFLT LIRS 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 48 R HA 0.000 nan 4.340 nan 0.000 0.208 48 R C 0.000 176.303 176.300 0.005 0.000 0.893 48 R CA 0.000 56.101 56.100 0.002 0.000 0.921 48 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 49 P HA 0.334 nan 4.420 nan 0.000 0.272 49 P C -0.430 176.882 177.300 0.020 0.000 1.230 49 P CA -0.626 62.487 63.100 0.022 0.000 0.788 49 P CB 0.727 32.435 31.700 0.014 0.000 0.949 50 R N 0.612 121.135 120.500 0.038 0.000 2.827 50 R HA 0.294 4.634 4.340 0.000 0.000 0.269 50 R C 0.331 176.647 176.300 0.027 0.000 1.048 50 R CA 0.130 56.250 56.100 0.033 0.000 1.173 50 R CB 0.287 30.626 30.300 0.065 0.000 1.070 50 R HN 0.797 nan 8.270 nan 0.000 0.498 51 S N 0.255 115.968 115.700 0.022 0.000 2.667 51 S HA 0.241 4.711 4.470 0.000 0.000 0.292 51 S C 0.304 174.919 174.600 0.024 0.000 1.126 51 S CA -1.011 57.200 58.200 0.019 0.000 0.881 51 S CB 1.774 64.982 63.200 0.014 0.000 1.132 51 S HN 0.616 nan 8.310 nan 0.000 0.492 52 E N 1.178 121.392 120.200 0.023 0.000 2.160 52 E HA -0.136 4.215 4.350 0.000 0.000 0.195 52 E C 1.601 178.219 176.600 0.030 0.000 0.991 52 E CA 1.443 57.859 56.400 0.028 0.000 0.810 52 E CB -0.261 29.454 29.700 0.025 0.000 0.742 52 E HN 0.788 nan 8.360 nan 0.000 0.466 53 E N 0.597 120.812 120.200 0.024 0.000 2.072 53 E HA -0.153 4.197 4.350 0.000 0.000 0.191 53 E C 1.696 178.312 176.600 0.027 0.000 0.985 53 E CA 0.840 57.254 56.400 0.024 0.000 0.801 53 E CB -0.030 29.681 29.700 0.018 0.000 0.750 53 E HN 0.234 nan 8.360 nan 0.000 0.452 54 D N 0.932 121.346 120.400 0.023 0.000 2.149 54 D HA -0.135 4.505 4.640 0.000 0.000 0.198 54 D C 1.633 177.952 176.300 0.031 0.000 0.990 54 D CA 0.852 54.865 54.000 0.022 0.000 0.839 54 D CB -0.258 40.552 40.800 0.017 0.000 0.948 54 D HN 0.120 nan 8.370 nan 0.000 0.460 55 N N 1.037 119.761 118.700 0.039 0.000 2.244 55 N HA -0.109 4.631 4.740 0.000 0.000 0.183 55 N C 1.681 177.229 175.510 0.063 0.000 1.016 55 N CA 0.616 53.697 53.050 0.052 0.000 0.866 55 N CB -0.185 38.336 38.487 0.057 0.000 0.980 55 N HN 0.449 nan 8.380 nan 0.000 0.430 56 E N 0.642 120.878 120.200 0.060 0.000 2.046 56 E HA -0.013 4.337 4.350 0.000 0.000 0.190 56 E C 2.020 178.665 176.600 0.075 0.000 0.982 56 E CA 0.519 56.964 56.400 0.075 0.000 0.800 56 E CB -0.070 29.665 29.700 0.058 0.000 0.756 56 E HN 0.277 nan 8.360 nan 0.000 0.449 57 L N 1.204 122.457 121.223 0.051 0.000 2.083 57 L HA -0.156 4.184 4.340 0.000 0.000 0.209 57 L C 1.962 178.853 176.870 0.036 0.000 1.083 57 L CA 0.794 55.659 54.840 0.042 0.000 0.752 57 L CB -0.402 41.672 42.059 0.026 0.000 0.899 57 L HN 0.136 nan 8.230 nan 0.000 0.433 58 N N -0.154 118.563 118.700 0.029 0.000 2.424 58 N HA -0.053 4.688 4.740 0.000 0.000 0.178 58 N C 1.798 177.308 175.510 -0.001 0.000 1.060 58 N CA 0.371 53.427 53.050 0.009 0.000 0.901 58 N CB 0.209 38.699 38.487 0.004 0.000 0.979 58 N HN 0.154 nan 8.380 nan 0.000 0.451 59 L N 2.390 123.635 121.223 0.037 0.000 2.013 59 L HA -0.074 4.266 4.340 0.000 0.000 0.212 59 L C -0.885 175.903 176.870 -0.136 0.000 1.073 59 L CA 2.143 56.999 54.840 0.027 0.000 0.753 59 L CB -1.360 40.812 42.059 0.188 0.000 0.890 59 L HN 0.016 nan 8.230 nan 0.000 0.432 60 P HA -0.108 nan 4.420 nan 0.000 0.215 60 P C 1.027 178.210 177.300 -0.195 0.000 1.153 60 P CA 1.680 64.695 63.100 -0.142 0.000 0.853 60 P CB -0.109 31.639 31.700 0.079 0.000 0.788 61 N N -1.068 117.564 118.700 -0.113 0.000 2.120 61 N HA -0.098 4.643 4.740 0.000 0.000 0.188 61 N C 1.645 177.056 175.510 -0.164 0.000 1.024 61 N CA 0.926 53.908 53.050 -0.113 0.000 0.852 61 N CB -0.922 37.520 38.487 -0.074 0.000 1.003 61 N HN 0.083 nan 8.380 nan 0.000 0.424 62 L N 0.367 121.489 121.223 -0.168 0.000 1.976 62 L HA -0.161 4.180 4.340 0.000 0.000 0.209 62 L C 2.445 179.195 176.870 -0.200 0.000 1.071 62 L CA 1.313 56.048 54.840 -0.174 0.000 0.746 62 L CB -0.681 41.340 42.059 -0.064 0.000 0.890 62 L HN 0.200 nan 8.230 nan 0.000 0.432 63 A N -0.005 122.603 122.820 -0.352 0.000 1.917 63 A HA -0.289 4.031 4.320 0.000 0.000 0.219 63 A C 2.488 179.878 177.584 -0.324 0.000 1.182 63 A CA 2.186 53.893 52.037 -0.550 0.000 0.633 63 A CB -0.886 17.219 19.000 -1.492 0.000 0.819 63 A HN 0.471 nan 8.150 nan 0.000 0.448 64 A N -0.411 122.247 122.820 -0.270 0.000 1.902 64 A HA 0.159 4.480 4.320 0.000 0.000 0.217 64 A C 2.521 180.031 177.584 -0.124 0.000 1.181 64 A CA 2.182 54.129 52.037 -0.151 0.000 0.623 64 A CB -1.022 17.911 19.000 -0.112 0.000 0.818 64 A HN 1.125 nan 8.150 nan 0.000 0.443 65 A N -1.443 121.271 122.820 -0.177 0.000 1.902 65 A HA -0.102 4.218 4.320 0.000 0.000 0.217 65 A C 2.112 179.580 177.584 -0.194 0.000 1.181 65 A CA 1.494 53.402 52.037 -0.214 0.000 0.623 65 A CB -0.847 17.957 19.000 -0.326 0.000 0.818 65 A HN 0.628 nan 8.150 nan 0.000 0.443 66 Y N -0.485 119.760 120.300 -0.092 0.000 2.293 66 Y HA -0.156 4.394 4.550 0.000 0.000 0.291 66 Y C 3.173 179.037 175.900 -0.059 0.000 1.137 66 Y CA 1.191 59.249 58.100 -0.070 0.000 1.202 66 Y CB -0.043 38.363 38.460 -0.089 0.000 0.990 66 Y HN 0.397 nan 8.280 nan 0.000 0.537 67 S N -0.871 114.868 115.700 0.065 0.000 2.368 67 S HA -0.226 4.245 4.470 0.000 0.000 0.224 67 S C 2.359 176.976 174.600 0.028 0.000 1.029 67 S CA 1.398 59.620 58.200 0.036 0.000 0.988 67 S CB -0.584 62.618 63.200 0.003 0.000 0.838 67 S HN 0.466 nan 8.310 nan 0.000 0.462 68 S N 0.763 116.464 115.700 0.003 0.000 2.368 68 S HA -0.033 4.437 4.470 0.000 0.000 0.225 68 S C 1.810 176.418 174.600 0.013 0.000 1.030 68 S CA 1.361 59.559 58.200 -0.003 0.000 0.999 68 S CB -0.589 62.594 63.200 -0.028 0.000 0.844 68 S HN 0.616 nan 8.310 nan 0.000 0.459 69 I N 1.262 121.849 120.570 0.027 0.000 2.226 69 I HA -0.183 3.987 4.170 0.000 0.000 0.245 69 I C 2.308 178.461 176.117 0.059 0.000 1.100 69 I CA 1.088 62.419 61.300 0.051 0.000 1.374 69 I CB -0.413 37.647 38.000 0.100 0.000 1.057 69 I HN 0.324 nan 8.210 nan 0.000 0.413 70 L N 0.203 121.466 121.223 0.067 0.000 1.989 70 L HA -0.240 4.100 4.340 0.000 0.000 0.211 70 L C 2.829 179.721 176.870 0.037 0.000 1.071 70 L CA 1.606 56.477 54.840 0.052 0.000 0.749 70 L CB -0.636 41.453 42.059 0.050 0.000 0.890 70 L HN 0.188 nan 8.230 nan 0.000 0.431 71 R N -0.486 120.032 120.500 0.031 0.000 2.081 71 R HA -0.110 4.230 4.340 0.000 0.000 0.235 71 R C 2.364 178.677 176.300 0.022 0.000 1.131 71 R CA 1.599 57.713 56.100 0.024 0.000 0.960 71 R CB -0.370 29.942 30.300 0.019 0.000 0.856 71 R HN 0.286 nan 8.270 nan 0.000 0.436 72 S N 1.006 116.719 115.700 0.022 0.000 2.474 72 S HA -0.019 4.452 4.470 0.000 0.000 0.235 72 S C 1.740 176.354 174.600 0.023 0.000 0.997 72 S CA 0.760 58.972 58.200 0.020 0.000 0.949 72 S CB -0.007 63.203 63.200 0.017 0.000 0.766 72 S HN 0.247 nan 8.310 nan 0.000 0.517 73 L N -0.036 121.204 121.223 0.029 0.000 2.477 73 L HA 0.243 4.583 4.340 0.000 0.000 0.220 73 L C 1.795 178.680 176.870 0.024 0.000 1.106 73 L CA 0.561 55.419 54.840 0.029 0.000 0.851 73 L CB -0.077 42.003 42.059 0.036 0.000 0.994 73 L HN 0.501 nan 8.230 nan 0.000 0.462 74 G N -0.855 107.959 108.800 0.022 0.000 2.192 74 G HA2 -0.166 3.795 3.960 0.000 0.000 0.193 74 G HA3 -0.166 3.795 3.960 0.000 0.000 0.193 74 G C 0.187 175.098 174.900 0.019 0.000 0.999 74 G CA -0.473 44.639 45.100 0.019 0.000 0.659 74 G HN 0.158 nan 8.290 nan 0.000 0.503 75 E N 0.519 120.732 120.200 0.022 0.000 2.312 75 E HA 0.459 4.809 4.350 0.000 0.000 0.259 75 E C -0.690 175.923 176.600 0.022 0.000 1.122 75 E CA -0.342 56.072 56.400 0.022 0.000 0.922 75 E CB 1.169 30.884 29.700 0.025 0.000 1.109 75 E HN 0.228 nan 8.360 nan 0.000 0.442 76 D N 0.965 121.378 120.400 0.021 0.000 2.460 76 D HA 0.243 4.883 4.640 0.000 0.000 0.232 76 D C -2.108 174.207 176.300 0.026 0.000 1.079 76 D CA -2.210 51.803 54.000 0.022 0.000 0.864 76 D CB 1.270 42.081 40.800 0.019 0.000 1.048 76 D HN -0.090 nan 8.370 nan 0.000 0.523 77 P HA -0.127 nan 4.420 nan 0.000 0.226 77 P C 0.928 178.251 177.300 0.040 0.000 1.146 77 P CA 0.833 63.955 63.100 0.037 0.000 0.773 77 P CB 0.312 32.036 31.700 0.041 0.000 0.772 78 Q N -1.379 118.440 119.800 0.033 0.000 2.302 78 Q HA 0.020 4.360 4.340 0.000 0.000 0.202 78 Q C 1.077 177.093 176.000 0.026 0.000 0.936 78 Q CA 0.321 56.142 55.803 0.031 0.000 0.886 78 Q CB -0.428 28.325 28.738 0.026 0.000 0.986 78 Q HN 0.293 nan 8.270 nan 0.000 0.487 79 R N 1.976 122.490 120.500 0.023 0.000 2.538 79 R HA -0.155 4.185 4.340 0.000 0.000 0.273 79 R C 1.150 177.461 176.300 0.018 0.000 0.967 79 R CA 0.310 56.421 56.100 0.018 0.000 1.101 79 R CB 0.596 30.907 30.300 0.017 0.000 0.908 79 R HN 0.105 nan 8.270 nan 0.000 0.411 80 Q N 3.451 123.260 119.800 0.014 0.000 2.028 80 Q HA -0.176 4.165 4.340 0.000 0.000 0.213 80 Q C 1.582 177.590 176.000 0.013 0.000 1.017 80 Q CA 2.725 58.535 55.803 0.012 0.000 0.875 80 Q CB -0.803 27.939 28.738 0.007 0.000 0.962 80 Q HN 0.902 nan 8.270 nan 0.000 0.413 81 G N -1.178 107.628 108.800 0.011 0.000 2.882 81 G HA2 0.033 3.993 3.960 0.000 0.000 0.206 81 G HA3 0.033 3.993 3.960 0.000 0.000 0.206 81 G C 0.718 175.627 174.900 0.013 0.000 1.155 81 G CA 0.284 45.390 45.100 0.009 0.000 0.800 81 G HN 0.323 nan 8.290 nan 0.000 0.524 82 L N -0.373 120.863 121.223 0.021 0.000 2.817 82 L HA 0.463 4.803 4.340 0.000 0.000 0.248 82 L C 2.296 179.193 176.870 0.044 0.000 1.133 82 L CA 0.251 55.108 54.840 0.027 0.000 0.935 82 L CB -0.014 42.060 42.059 0.026 0.000 1.266 82 L HN 0.095 nan 8.230 nan 0.000 0.535 83 L N -0.279 120.971 121.223 0.046 0.000 1.971 83 L HA -0.290 4.051 4.340 0.000 0.000 0.215 83 L C 1.887 178.822 176.870 0.108 0.000 1.072 83 L CA 1.678 56.558 54.840 0.066 0.000 0.758 83 L CB -0.389 41.699 42.059 0.047 0.000 0.889 83 L HN 0.221 nan 8.230 nan 0.000 0.433 84 K N -1.010 119.446 120.400 0.093 0.000 2.487 84 K HA 0.010 4.330 4.320 0.000 0.000 0.192 84 K C 1.808 178.501 176.600 0.154 0.000 1.027 84 K CA 0.486 56.859 56.287 0.144 0.000 1.054 84 K CB 0.042 32.586 32.500 0.073 0.000 0.824 84 K HN 0.322 nan 8.250 nan 0.000 0.510 85 T N 1.910 116.515 114.554 0.085 0.000 2.665 85 T HA -0.117 4.233 4.350 0.000 0.000 0.268 85 T C -1.043 173.658 174.700 0.002 0.000 1.035 85 T CA 1.265 63.381 62.100 0.026 0.000 1.151 85 T CB -0.920 67.949 68.868 0.002 0.000 0.862 85 T HN 0.145 nan 8.240 nan 0.000 0.438 86 P HA -0.102 nan 4.420 nan 0.000 0.216 86 P C 0.623 177.811 177.300 -0.186 0.000 1.150 86 P CA 1.139 64.195 63.100 -0.073 0.000 0.843 86 P CB -0.171 31.465 31.700 -0.107 0.000 0.787 87 W N -0.812 120.491 121.300 0.005 0.000 2.494 87 W HA 0.112 4.772 4.660 0.000 0.000 0.286 87 W C 2.560 179.053 176.519 -0.044 0.000 1.218 87 W CA 0.482 57.826 57.345 -0.002 0.000 1.313 87 W CB -0.643 28.814 29.460 -0.006 0.000 1.105 87 W HN -0.175 nan 8.180 nan 0.000 0.561 88 R N 0.183 120.759 120.500 0.126 0.000 2.075 88 R HA -0.062 4.278 4.340 0.000 0.000 0.232 88 R C 2.355 178.588 176.300 -0.112 0.000 1.126 88 R CA 1.493 57.596 56.100 0.005 0.000 0.963 88 R CB -0.856 29.437 30.300 -0.012 0.000 0.858 88 R HN 0.130 nan 8.270 nan 0.000 0.435 89 A N 1.280 123.973 122.820 -0.212 0.000 1.902 89 A HA -0.107 4.213 4.320 0.000 0.000 0.217 89 A C 2.358 179.702 177.584 -0.400 0.000 1.181 89 A CA 1.671 53.429 52.037 -0.465 0.000 0.623 89 A CB -0.637 17.833 19.000 -0.883 0.000 0.818 89 A HN 0.394 nan 8.150 nan 0.000 0.443 90 A N -0.865 121.857 122.820 -0.164 0.000 1.858 90 A HA -0.104 4.216 4.320 0.000 0.000 0.216 90 A C 2.321 179.916 177.584 0.018 0.000 1.190 90 A CA 2.380 54.468 52.037 0.085 0.000 0.617 90 A CB -1.451 17.566 19.000 0.029 0.000 0.827 90 A HN 0.424 nan 8.150 nan 0.000 0.443 91 T N 0.473 115.028 114.554 0.000 0.000 2.720 91 T HA -0.090 4.260 4.350 0.000 0.000 0.268 91 T C 2.177 176.809 174.700 -0.113 0.000 1.037 91 T CA 1.779 63.875 62.100 -0.006 0.000 1.144 91 T CB -0.514 68.362 68.868 0.012 0.000 0.864 91 T HN 0.618 nan 8.240 nan 0.000 0.444 92 A N 1.310 123.986 122.820 -0.241 0.000 1.877 92 A HA -0.078 4.242 4.320 0.000 0.000 0.216 92 A C 2.253 179.365 177.584 -0.788 0.000 1.186 92 A CA 1.935 53.637 52.037 -0.558 0.000 0.620 92 A CB -0.701 17.992 19.000 -0.512 0.000 0.822 92 A HN 0.410 nan 8.150 nan 0.000 0.443 93 M N 0.026 119.426 119.600 -0.332 0.000 2.213 93 M HA -0.173 4.308 4.480 0.000 0.000 0.263 93 M C 2.041 178.351 176.300 0.017 0.000 1.062 93 M CA 1.729 57.007 55.300 -0.036 0.000 1.105 93 M CB -0.622 32.111 32.600 0.222 0.000 1.385 93 M HN 0.533 nan 8.290 nan 0.000 0.417 94 Q N -1.695 118.106 119.800 0.002 0.000 2.167 94 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 94 Q C 2.022 178.046 176.000 0.040 0.000 0.970 94 Q CA 1.636 57.472 55.803 0.054 0.000 0.855 94 Q CB -0.368 28.407 28.738 0.062 0.000 0.911 94 Q HN 0.597 nan 8.270 nan 0.000 0.438 95 F N 0.273 120.117 119.950 -0.177 0.000 2.146 95 F HA -0.140 4.387 4.527 0.000 0.000 0.298 95 F C 1.624 177.420 175.800 -0.006 0.000 1.096 95 F CA 1.241 59.156 58.000 -0.141 0.000 1.275 95 F CB -0.113 38.739 39.000 -0.248 0.000 1.008 95 F HN -0.029 nan 8.300 nan 0.000 0.480 96 F N -0.143 119.879 119.950 0.120 0.000 2.269 96 F HA -0.177 4.351 4.527 0.000 0.000 0.301 96 F C 1.949 177.684 175.800 -0.107 0.000 1.082 96 F CA 0.947 58.955 58.000 0.014 0.000 1.360 96 F CB -0.605 38.437 39.000 0.070 0.000 1.041 96 F HN 0.035 nan 8.300 nan 0.000 0.512 97 T N -2.414 112.187 114.554 0.078 0.000 3.215 97 T HA 0.097 4.448 4.350 0.000 0.000 0.271 97 T C 1.110 175.730 174.700 -0.132 0.000 1.012 97 T CA -0.561 61.502 62.100 -0.062 0.000 0.899 97 T CB -0.301 68.664 68.868 0.161 0.000 1.089 97 T HN 0.356 nan 8.240 nan 0.000 0.552 98 K N 0.814 121.105 120.400 -0.182 0.000 2.515 98 K HA 0.103 4.424 4.320 0.000 0.000 0.196 98 K C 2.066 178.555 176.600 -0.185 0.000 1.038 98 K CA 0.884 57.065 56.287 -0.177 0.000 0.967 98 K CB -0.580 31.738 32.500 -0.302 0.000 0.780 98 K HN 0.331 nan 8.250 nan 0.000 0.483 99 G N 0.563 109.196 108.800 -0.280 0.000 2.484 99 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 99 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 99 G C 0.914 175.698 174.900 -0.193 0.000 1.130 99 G CA 0.170 45.102 45.100 -0.281 0.000 0.784 99 G HN 0.402 nan 8.290 nan 0.000 0.543 100 Y N 0.957 121.219 120.300 -0.064 0.000 2.421 100 Y HA -0.087 4.463 4.550 0.001 0.000 0.292 100 Y C 2.834 178.705 175.900 -0.048 0.000 1.136 100 Y CA 1.027 59.101 58.100 -0.043 0.000 1.255 100 Y CB 0.227 38.678 38.460 -0.016 0.000 0.991 100 Y HN 0.373 nan 8.280 nan 0.000 0.552 101 Q N 0.600 120.446 119.800 0.077 0.000 2.212 101 Q HA 0.213 4.554 4.340 0.000 0.000 0.213 101 Q C -0.709 175.283 176.000 -0.013 0.000 0.874 101 Q CA 0.125 55.947 55.803 0.032 0.000 0.965 101 Q CB 0.137 28.889 28.738 0.023 0.000 1.074 101 Q HN 0.416 nan 8.270 nan 0.000 0.473 102 E N 0.503 120.680 120.200 -0.038 0.000 2.367 102 E HA 0.430 4.780 4.350 0.000 0.000 0.273 102 E C -1.496 175.055 176.600 -0.082 0.000 0.903 102 E CA -0.722 55.637 56.400 -0.070 0.000 0.764 102 E CB 2.413 32.047 29.700 -0.110 0.000 1.252 102 E HN 0.043 nan 8.360 nan 0.000 0.446 103 T N 1.338 115.845 114.554 -0.078 0.000 2.848 103 T HA 0.212 4.562 4.350 0.000 0.000 0.285 103 T C 0.591 175.238 174.700 -0.088 0.000 0.995 103 T CA -0.517 61.539 62.100 -0.074 0.000 0.970 103 T CB 0.956 69.805 68.868 -0.030 0.000 0.976 103 T HN 0.498 nan 8.240 nan 0.000 0.441 104 I N 4.599 125.103 120.570 -0.110 0.000 2.315 104 I HA -0.143 4.027 4.170 0.000 0.000 0.251 104 I C 2.297 178.396 176.117 -0.030 0.000 1.125 104 I CA 1.823 63.075 61.300 -0.079 0.000 1.392 104 I CB -0.315 37.684 38.000 -0.002 0.000 1.065 104 I HN 0.751 nan 8.210 nan 0.000 0.424 105 S N 0.670 116.360 115.700 -0.016 0.000 2.378 105 S HA -0.286 4.184 4.470 0.000 0.000 0.229 105 S C 1.692 176.285 174.600 -0.013 0.000 1.052 105 S CA 1.822 60.018 58.200 -0.007 0.000 1.084 105 S CB -0.748 62.450 63.200 -0.004 0.000 0.950 105 S HN 0.575 nan 8.310 nan 0.000 0.440 106 D N 1.136 121.523 120.400 -0.021 0.000 2.137 106 D HA -0.122 4.518 4.640 0.000 0.000 0.189 106 D C 2.177 178.466 176.300 -0.018 0.000 0.998 106 D CA 1.562 55.550 54.000 -0.019 0.000 0.839 106 D CB -0.736 40.049 40.800 -0.026 0.000 0.962 106 D HN 0.296 nan 8.370 nan 0.000 0.446 107 V N 1.332 121.230 119.914 -0.027 0.000 2.407 107 V HA -0.184 3.936 4.120 0.000 0.000 0.248 107 V C 2.513 178.596 176.094 -0.017 0.000 1.055 107 V CA 0.918 63.203 62.300 -0.024 0.000 1.049 107 V CB -0.504 31.297 31.823 -0.035 0.000 0.662 107 V HN 0.126 nan 8.190 nan 0.000 0.455 108 L N 0.462 121.676 121.223 -0.015 0.000 2.622 108 L HA 0.033 4.373 4.340 0.000 0.000 0.233 108 L C 1.486 178.351 176.870 -0.008 0.000 1.156 108 L CA 0.960 55.793 54.840 -0.012 0.000 0.866 108 L CB -0.305 41.752 42.059 -0.002 0.000 0.980 108 L HN 0.334 nan 8.230 nan 0.000 0.448 109 N N -0.585 118.112 118.700 -0.005 0.000 2.203 109 N HA 0.077 4.817 4.740 0.000 0.000 0.207 109 N C -0.320 175.194 175.510 0.006 0.000 1.130 109 N CA 0.166 53.217 53.050 0.001 0.000 0.861 109 N CB 0.432 38.920 38.487 0.001 0.000 1.005 109 N HN 0.312 nan 8.380 nan 0.000 0.507 110 D N 0.311 120.713 120.400 0.003 0.000 2.755 110 D HA 0.185 4.825 4.640 0.000 0.000 0.257 110 D C 0.242 176.550 176.300 0.014 0.000 1.291 110 D CA -0.091 53.915 54.000 0.010 0.000 0.836 110 D CB 0.463 41.268 40.800 0.007 0.000 1.059 110 D HN 0.068 nan 8.370 nan 0.000 0.486 111 A N 0.574 123.402 122.820 0.013 0.000 2.322 111 A HA 0.609 4.929 4.320 0.000 0.000 0.269 111 A C 0.143 177.753 177.584 0.044 0.000 1.094 111 A CA -0.168 51.878 52.037 0.015 0.000 0.807 111 A CB 0.679 19.683 19.000 0.006 0.000 1.047 111 A HN 0.222 nan 8.150 nan 0.000 0.487 112 I N 0.513 121.115 120.570 0.054 0.000 2.608 112 I HA 0.283 4.454 4.170 0.000 0.000 0.295 112 I C -0.721 175.458 176.117 0.104 0.000 1.049 112 I CA -0.431 60.921 61.300 0.086 0.000 1.063 112 I CB 1.972 40.017 38.000 0.075 0.000 1.248 112 I HN 0.718 nan 8.210 nan 0.000 0.424 113 F N 5.603 125.559 119.950 0.010 0.000 2.456 113 F HA 0.367 4.895 4.527 0.000 0.000 0.358 113 F C -0.259 175.539 175.800 -0.004 0.000 1.095 113 F CA 0.512 58.515 58.000 0.004 0.000 1.216 113 F CB 0.409 39.407 39.000 -0.002 0.000 1.125 113 F HN 0.427 nan 8.300 nan 0.000 0.549 114 D N 5.127 125.097 120.400 -0.716 0.000 2.400 114 D HA 0.070 4.710 4.640 0.000 0.000 0.197 114 D C -0.719 175.246 176.300 -0.558 0.000 1.295 114 D CA -0.295 53.401 54.000 -0.506 0.000 0.878 114 D CB 0.709 41.378 40.800 -0.218 0.000 1.659 114 D HN 0.742 nan 8.370 nan 0.000 0.546 115 E N 2.006 121.877 120.200 -0.548 0.000 2.651 115 E HA 0.182 4.533 4.350 0.000 0.000 0.208 115 E C -0.544 175.931 176.600 -0.209 0.000 0.997 115 E CA -0.332 55.865 56.400 -0.339 0.000 1.020 115 E CB 0.406 29.928 29.700 -0.296 0.000 1.052 115 E HN 0.109 nan 8.360 nan 0.000 0.465 116 D N 0.689 120.917 120.400 -0.287 0.000 2.369 116 D HA 0.060 4.701 4.640 0.000 0.000 0.211 116 D C -0.255 175.943 176.300 -0.169 0.000 1.077 116 D CA 0.239 54.088 54.000 -0.250 0.000 0.842 116 D CB 0.092 40.692 40.800 -0.334 0.000 0.947 116 D HN 0.431 nan 8.370 nan 0.000 0.509 117 H N 0.729 119.770 119.070 -0.049 0.000 2.360 117 H HA 0.167 4.723 4.556 0.001 0.000 0.233 117 H C -0.675 174.626 175.328 -0.045 0.000 1.473 117 H CA -0.636 55.388 56.048 -0.040 0.000 1.352 117 H CB 0.447 30.187 29.762 -0.036 0.000 1.493 117 H HN -0.198 nan 8.280 nan 0.000 0.533 118 D N 3.420 123.863 120.400 0.072 0.000 2.470 118 D HA 0.016 4.656 4.640 0.000 0.000 0.226 118 D C -0.208 176.100 176.300 0.012 0.000 1.196 118 D CA -0.073 53.943 54.000 0.027 0.000 0.979 118 D CB 0.069 40.877 40.800 0.013 0.000 1.059 118 D HN 0.725 nan 8.370 nan 0.000 0.515 119 E N 1.686 121.881 120.200 -0.009 0.000 2.401 119 E HA 0.210 4.561 4.350 0.000 0.000 0.280 119 E C -1.027 175.527 176.600 -0.077 0.000 1.039 119 E CA -1.062 55.315 56.400 -0.038 0.000 0.814 119 E CB 0.769 30.443 29.700 -0.043 0.000 1.275 119 E HN 0.179 nan 8.360 nan 0.000 0.448 120 M N 2.357 121.917 119.600 -0.068 0.000 2.162 120 M HA 0.272 4.752 4.480 0.000 0.000 0.356 120 M C -1.414 174.817 176.300 -0.115 0.000 1.303 120 M CA -0.509 54.748 55.300 -0.071 0.000 1.116 120 M CB 0.946 33.540 32.600 -0.010 0.000 1.632 120 M HN 0.450 nan 8.290 nan 0.000 0.469 121 V N 7.324 127.081 119.914 -0.262 0.000 2.398 121 V HA 0.524 4.644 4.120 0.000 0.000 0.286 121 V C -0.221 175.820 176.094 -0.088 0.000 1.026 121 V CA -0.518 61.624 62.300 -0.263 0.000 0.868 121 V CB 1.470 32.960 31.823 -0.555 0.000 0.982 121 V HN 0.778 nan 8.190 nan 0.000 0.443 122 I N 4.533 125.132 120.570 0.049 0.000 2.582 122 I HA 0.545 4.716 4.170 0.000 0.000 0.292 122 I C -0.968 175.236 176.117 0.145 0.000 1.066 122 I CA -0.902 60.502 61.300 0.173 0.000 1.053 122 I CB 2.570 40.706 38.000 0.227 0.000 1.241 122 I HN 0.255 nan 8.210 nan 0.000 0.421 123 V N 6.053 126.077 119.914 0.183 0.000 2.357 123 V HA 0.323 4.443 4.120 0.000 0.000 0.281 123 V C -0.197 176.003 176.094 0.178 0.000 1.015 123 V CA -0.696 61.689 62.300 0.143 0.000 0.827 123 V CB 1.337 33.234 31.823 0.122 0.000 1.018 123 V HN 0.755 nan 8.190 nan 0.000 0.432 124 K N 1.913 122.417 120.400 0.174 0.000 2.211 124 K HA 0.700 5.020 4.320 0.000 0.000 0.237 124 K C -0.391 176.346 176.600 0.227 0.000 1.002 124 K CA -0.726 55.737 56.287 0.293 0.000 0.885 124 K CB 1.212 33.827 32.500 0.191 0.000 1.136 124 K HN 0.291 nan 8.250 nan 0.000 0.448 125 D N 0.194 120.784 120.400 0.315 0.000 2.800 125 D HA -0.154 4.486 4.640 0.000 0.000 0.232 125 D C -0.726 175.564 176.300 -0.018 0.000 1.137 125 D CA 0.851 54.918 54.000 0.111 0.000 0.718 125 D CB -1.257 39.618 40.800 0.126 0.000 1.084 125 D HN 0.542 nan 8.370 nan 0.000 0.432 126 I N 1.237 121.755 120.570 -0.086 0.000 2.436 126 I HA 0.005 4.175 4.170 0.000 0.000 0.289 126 I C 1.029 177.031 176.117 -0.191 0.000 1.083 126 I CA -0.121 61.120 61.300 -0.098 0.000 1.372 126 I CB 0.491 38.441 38.000 -0.084 0.000 1.408 126 I HN -0.159 nan 8.210 nan 0.000 0.516 127 D N 8.019 128.306 120.400 -0.189 0.000 2.458 127 D HA 0.234 4.874 4.640 0.000 0.000 0.243 127 D C -0.140 175.758 176.300 -0.670 0.000 1.146 127 D CA 0.430 54.201 54.000 -0.382 0.000 0.877 127 D CB 1.193 41.861 40.800 -0.220 0.000 1.176 127 D HN 0.364 nan 8.370 nan 0.000 0.461 128 M N 1.113 120.147 119.600 -0.942 0.000 2.326 128 M HA 0.581 5.061 4.480 0.000 0.000 0.292 128 M C -2.134 173.510 176.300 -1.093 0.000 1.081 128 M CA -0.651 54.126 55.300 -0.873 0.000 0.919 128 M CB 1.681 34.021 32.600 -0.434 0.000 1.634 128 M HN -0.018 nan 8.290 nan 0.000 0.451 129 F N 1.174 120.993 119.950 -0.218 0.000 2.518 129 F HA 0.865 5.392 4.527 0.000 0.000 0.323 129 F C 0.132 175.678 175.800 -0.423 0.000 1.129 129 F CA -0.618 57.200 58.000 -0.304 0.000 0.920 129 F CB 2.012 40.893 39.000 -0.199 0.000 1.160 129 F HN 0.865 nan 8.300 nan 0.000 0.440 130 S N 2.772 118.141 115.700 -0.552 0.000 2.697 130 S HA 0.804 5.274 4.470 0.000 0.000 0.289 130 S C -1.329 172.922 174.600 -0.581 0.000 1.149 130 S CA -0.735 57.068 58.200 -0.662 0.000 0.850 130 S CB 1.395 63.950 63.200 -1.075 0.000 1.151 130 S HN 0.480 nan 8.310 nan 0.000 0.491 131 M N 2.569 122.005 119.600 -0.273 0.000 2.243 131 M HA 0.325 4.805 4.480 0.000 0.000 0.324 131 M C -0.262 176.169 176.300 0.218 0.000 1.031 131 M CA -0.540 54.747 55.300 -0.022 0.000 0.949 131 M CB 0.547 33.169 32.600 0.037 0.000 1.615 131 M HN 0.915 nan 8.290 nan 0.000 0.430 132 C N 2.756 122.262 119.300 0.343 0.000 2.632 132 C HA 0.229 4.689 4.460 0.000 0.000 0.415 132 C C 1.493 176.579 174.990 0.161 0.000 1.332 132 C CA -0.402 58.776 59.018 0.266 0.000 1.874 132 C CB -0.503 27.348 27.740 0.185 0.000 2.596 132 C HN 1.052 nan 8.230 nan 0.000 0.590 133 E N 1.362 121.607 120.200 0.074 0.000 2.347 133 E HA -0.188 4.162 4.350 0.000 0.000 0.196 133 E C 1.273 177.971 176.600 0.163 0.000 1.008 133 E CA 1.325 57.793 56.400 0.113 0.000 0.852 133 E CB -0.417 29.348 29.700 0.110 0.000 0.783 133 E HN 0.968 nan 8.360 nan 0.000 0.505 134 H N -0.227 118.850 119.070 0.012 0.000 2.363 134 H HA 0.004 4.560 4.556 0.000 0.000 0.301 134 H C 0.981 176.105 175.328 -0.339 0.000 1.074 134 H CA 1.402 57.337 56.048 -0.188 0.000 1.354 134 H CB 0.141 29.747 29.762 -0.261 0.000 1.397 134 H HN 0.364 nan 8.280 nan 0.000 0.516 135 H N -0.921 118.270 119.070 0.201 0.000 2.986 135 H HA 0.258 4.814 4.556 0.000 0.000 0.267 135 H C 0.240 175.643 175.328 0.125 0.000 1.072 135 H CA -0.073 56.058 56.048 0.139 0.000 1.202 135 H CB 0.868 30.704 29.762 0.123 0.000 1.535 135 H HN 0.036 nan 8.280 nan 0.000 0.522 136 L N 0.752 122.113 121.223 0.231 0.000 3.717 136 L HA -0.186 4.155 4.340 0.000 0.000 0.411 136 L C -1.040 175.937 176.870 0.178 0.000 1.233 136 L CA -0.051 54.904 54.840 0.192 0.000 0.917 136 L CB -1.814 40.351 42.059 0.177 0.000 1.902 136 L HN 0.078 nan 8.230 nan 0.000 0.894 137 V N -0.447 119.574 119.914 0.179 0.000 2.715 137 V HA 0.602 4.722 4.120 0.000 0.000 0.310 137 V C -1.778 174.368 176.094 0.087 0.000 1.054 137 V CA -1.280 61.089 62.300 0.116 0.000 0.928 137 V CB 2.158 34.046 31.823 0.107 0.000 1.007 137 V HN -0.026 nan 8.190 nan 0.000 0.437 138 P HA 0.377 nan 4.420 nan 0.000 0.282 138 P C -1.301 176.009 177.300 0.017 0.000 1.249 138 P CA -0.230 62.825 63.100 -0.075 0.000 0.806 138 P CB 0.931 32.488 31.700 -0.240 0.000 0.984 139 F N 1.363 121.196 119.950 -0.194 0.000 2.507 139 F HA 0.670 5.198 4.527 0.000 0.000 0.325 139 F C -0.747 174.951 175.800 -0.171 0.000 1.116 139 F CA -1.526 56.306 58.000 -0.281 0.000 0.930 139 F CB 1.307 39.842 39.000 -0.775 0.000 1.146 139 F HN 0.232 nan 8.300 nan 0.000 0.447 140 V N 0.841 120.753 119.914 -0.004 0.000 3.040 140 V HA 1.112 5.233 4.120 0.000 0.000 0.312 140 V C -0.266 175.825 176.094 -0.005 0.000 1.115 140 V CA -0.015 62.262 62.300 -0.038 0.000 0.998 140 V CB 1.098 33.003 31.823 0.137 0.000 1.042 140 V HN 1.596 nan 8.190 nan 0.000 0.433 141 G N 2.623 111.357 108.800 -0.110 0.000 2.498 141 G HA2 0.498 4.458 3.960 0.000 0.000 0.181 141 G HA3 0.498 4.458 3.960 0.000 0.000 0.181 141 G C -1.379 173.411 174.900 -0.184 0.000 1.169 141 G CA -0.860 44.195 45.100 -0.075 0.000 0.992 141 G HN 0.854 nan 8.290 nan 0.000 0.490 142 R N -1.264 119.135 120.500 -0.169 0.000 2.837 142 R HA 0.730 5.070 4.340 0.000 0.000 0.271 142 R C -1.432 174.637 176.300 -0.385 0.000 0.993 142 R CA -0.737 55.194 56.100 -0.282 0.000 0.931 142 R CB 2.708 32.856 30.300 -0.253 0.000 1.206 142 R HN 0.374 nan 8.270 nan 0.000 0.474 143 V N 2.132 121.784 119.914 -0.436 0.000 2.604 143 V HA 0.399 4.519 4.120 0.000 0.000 0.305 143 V C -0.776 175.065 176.094 -0.422 0.000 1.043 143 V CA -0.868 61.219 62.300 -0.354 0.000 0.888 143 V CB 1.865 33.592 31.823 -0.160 0.000 0.995 143 V HN 0.677 nan 8.190 nan 0.000 0.429 144 H N 4.791 123.906 119.070 0.075 0.000 2.589 144 H HA 0.608 5.164 4.556 0.000 0.000 0.335 144 H C -0.833 174.650 175.328 0.260 0.000 1.019 144 H CA -0.406 55.719 56.048 0.128 0.000 1.213 144 H CB 2.054 31.851 29.762 0.059 0.000 1.472 144 H HN 0.458 nan 8.280 nan 0.000 0.508 145 I N 1.703 122.485 120.570 0.354 0.000 2.530 145 I HA 0.554 4.724 4.170 0.000 0.000 0.297 145 I C 0.437 176.755 176.117 0.336 0.000 1.011 145 I CA -0.656 60.807 61.300 0.272 0.000 1.107 145 I CB 2.418 40.505 38.000 0.145 0.000 1.285 145 I HN 0.608 nan 8.210 nan 0.000 0.436 146 G N 4.509 113.353 108.800 0.073 0.000 2.706 146 G HA2 0.702 4.663 3.960 0.000 0.000 0.297 146 G HA3 0.702 4.663 3.960 0.000 0.000 0.297 146 G C -1.943 172.827 174.900 -0.217 0.000 1.403 146 G CA -0.415 44.699 45.100 0.024 0.000 0.954 146 G HN 0.609 nan 8.290 nan 0.000 0.500 147 Y N -0.406 119.827 120.300 -0.111 0.000 2.656 147 Y HA 0.788 5.338 4.550 0.001 0.000 0.334 147 Y C -2.252 173.719 175.900 0.118 0.000 1.179 147 Y CA -1.865 56.121 58.100 -0.190 0.000 1.050 147 Y CB 1.541 39.878 38.460 -0.205 0.000 1.308 147 Y HN 0.513 nan 8.280 nan 0.000 0.456 148 L N 4.881 126.254 121.223 0.250 0.000 2.343 148 L HA 0.611 4.951 4.340 0.000 0.000 0.278 148 L C -2.571 174.421 176.870 0.203 0.000 0.996 148 L CA -2.856 52.077 54.840 0.156 0.000 0.831 148 L CB 1.575 43.769 42.059 0.225 0.000 1.232 148 L HN 0.613 nan 8.230 nan 0.000 0.413 149 P HA 0.271 nan 4.420 nan 0.000 0.276 149 P C -0.461 176.885 177.300 0.077 0.000 1.244 149 P CA -0.212 63.004 63.100 0.192 0.000 0.801 149 P CB 2.009 33.830 31.700 0.202 0.000 1.006 150 N N 0.503 119.228 118.700 0.041 0.000 2.648 150 N HA 0.103 4.843 4.740 0.000 0.000 0.234 150 N C 1.235 176.706 175.510 -0.066 0.000 1.034 150 N CA 0.167 53.218 53.050 0.001 0.000 1.205 150 N CB 0.281 38.775 38.487 0.011 0.000 1.573 150 N HN 0.375 nan 8.380 nan 0.000 0.615 151 K N -0.135 120.205 120.400 -0.099 0.000 2.450 151 K HA 0.245 4.565 4.320 0.000 0.000 0.206 151 K C -0.405 175.977 176.600 -0.363 0.000 1.148 151 K CA 0.141 56.255 56.287 -0.288 0.000 1.014 151 K CB 1.251 33.657 32.500 -0.156 0.000 0.966 151 K HN 0.243 nan 8.250 nan 0.000 0.566 152 Q N 1.007 120.726 119.800 -0.134 0.000 2.377 152 Q HA 0.503 4.843 4.340 0.000 0.000 0.271 152 Q C -0.937 175.064 176.000 0.001 0.000 1.077 152 Q CA -0.856 54.903 55.803 -0.073 0.000 0.820 152 Q CB 3.068 31.801 28.738 -0.009 0.000 1.347 152 Q HN -0.170 nan 8.270 nan 0.000 0.444 153 V N 1.399 121.329 119.914 0.025 0.000 3.126 153 V HA 0.595 4.715 4.120 0.000 0.000 0.314 153 V C -1.193 174.934 176.094 0.054 0.000 1.138 153 V CA -0.912 61.457 62.300 0.115 0.000 1.034 153 V CB 2.160 34.074 31.823 0.150 0.000 1.075 153 V HN 0.563 nan 8.190 nan 0.000 0.442 154 L N 1.054 122.322 121.223 0.075 0.000 2.401 154 L HA 0.864 5.204 4.340 0.000 0.000 0.266 154 L C 0.412 177.328 176.870 0.077 0.000 0.991 154 L CA 0.074 54.924 54.840 0.017 0.000 0.818 154 L CB 1.783 43.781 42.059 -0.102 0.000 1.321 154 L HN 0.805 nan 8.230 nan 0.000 0.413 155 G N 3.814 112.646 108.800 0.053 0.000 2.380 155 G HA2 0.263 4.224 3.960 0.000 0.000 0.242 155 G HA3 0.263 4.224 3.960 0.000 0.000 0.242 155 G C 0.904 175.843 174.900 0.065 0.000 1.298 155 G CA -0.308 44.828 45.100 0.060 0.000 0.878 155 G HN 0.836 nan 8.290 nan 0.000 0.542 156 L N 2.268 123.536 121.223 0.074 0.000 2.043 156 L HA -0.223 4.117 4.340 0.000 0.000 0.212 156 L C 3.180 180.083 176.870 0.055 0.000 1.075 156 L CA 1.912 56.798 54.840 0.076 0.000 0.752 156 L CB -0.495 41.603 42.059 0.065 0.000 0.891 156 L HN 0.715 nan 8.230 nan 0.000 0.432 157 S N -0.709 115.015 115.700 0.041 0.000 2.402 157 S HA -0.161 4.310 4.470 0.000 0.000 0.229 157 S C 1.968 176.580 174.600 0.021 0.000 1.021 157 S CA 0.722 58.940 58.200 0.030 0.000 0.974 157 S CB -0.195 63.020 63.200 0.025 0.000 0.800 157 S HN 0.189 nan 8.310 nan 0.000 0.484 158 K N 1.607 122.019 120.400 0.019 0.000 2.147 158 K HA 0.194 4.514 4.320 0.000 0.000 0.205 158 K C 1.923 178.524 176.600 0.002 0.000 1.049 158 K CA 1.056 57.347 56.287 0.006 0.000 0.936 158 K CB -0.820 31.682 32.500 0.003 0.000 0.722 158 K HN 0.428 nan 8.250 nan 0.000 0.446 159 L N -0.456 120.776 121.223 0.015 0.000 2.046 159 L HA -0.182 4.158 4.340 0.000 0.000 0.208 159 L C 2.314 179.193 176.870 0.016 0.000 1.077 159 L CA 1.388 56.238 54.840 0.016 0.000 0.747 159 L CB -0.600 41.489 42.059 0.051 0.000 0.896 159 L HN 0.175 nan 8.230 nan 0.000 0.432 160 A N 0.060 122.890 122.820 0.017 0.000 1.933 160 A HA -0.194 4.126 4.320 0.000 0.000 0.218 160 A C 2.369 179.948 177.584 -0.008 0.000 1.175 160 A CA 1.362 53.402 52.037 0.005 0.000 0.628 160 A CB -0.463 18.543 19.000 0.010 0.000 0.814 160 A HN 0.325 nan 8.150 nan 0.000 0.444 161 R N -0.551 119.943 120.500 -0.010 0.000 2.120 161 R HA -0.048 4.292 4.340 0.000 0.000 0.234 161 R C 1.947 178.221 176.300 -0.042 0.000 1.123 161 R CA 1.421 57.503 56.100 -0.029 0.000 0.975 161 R CB -0.528 29.754 30.300 -0.029 0.000 0.866 161 R HN 0.577 nan 8.270 nan 0.000 0.446 162 I N 0.418 120.979 120.570 -0.014 0.000 2.208 162 I HA -0.275 3.895 4.170 0.000 0.000 0.245 162 I C 2.276 178.434 176.117 0.068 0.000 1.097 162 I CA 1.256 62.571 61.300 0.025 0.000 1.363 162 I CB -0.294 37.746 38.000 0.067 0.000 1.051 162 I HN -0.031 nan 8.210 nan 0.000 0.413 163 V N 0.433 120.369 119.914 0.036 0.000 2.343 163 V HA -0.248 3.873 4.120 0.000 0.000 0.247 163 V C 2.504 178.586 176.094 -0.020 0.000 1.051 163 V CA 1.712 64.025 62.300 0.022 0.000 1.036 163 V CB -0.616 31.190 31.823 -0.029 0.000 0.654 163 V HN 0.401 nan 8.190 nan 0.000 0.451 164 E N -0.050 120.118 120.200 -0.054 0.000 2.072 164 E HA -0.129 4.221 4.350 0.000 0.000 0.191 164 E C 2.186 178.703 176.600 -0.139 0.000 0.985 164 E CA 1.253 57.600 56.400 -0.088 0.000 0.801 164 E CB -0.210 29.445 29.700 -0.075 0.000 0.750 164 E HN 0.589 nan 8.360 nan 0.000 0.452 165 I N -0.150 120.309 120.570 -0.186 0.000 2.226 165 I HA -0.287 3.884 4.170 0.000 0.000 0.245 165 I C 2.045 177.939 176.117 -0.371 0.000 1.100 165 I CA 1.310 62.419 61.300 -0.319 0.000 1.374 165 I CB -0.291 37.441 38.000 -0.446 0.000 1.057 165 I HN 0.106 nan 8.210 nan 0.000 0.413 166 Y N 0.244 120.484 120.300 -0.100 0.000 2.397 166 Y HA -0.126 4.425 4.550 0.000 0.000 0.292 166 Y C 2.919 178.743 175.900 -0.126 0.000 1.115 166 Y CA 0.911 58.954 58.100 -0.096 0.000 1.208 166 Y CB -0.174 38.252 38.460 -0.057 0.000 1.046 166 Y HN 0.165 nan 8.280 nan 0.000 0.552 167 S N 0.465 116.166 115.700 0.002 0.000 2.428 167 S HA -0.063 4.407 4.470 0.000 0.000 0.230 167 S C 1.068 175.570 174.600 -0.162 0.000 1.014 167 S CA 0.408 58.549 58.200 -0.099 0.000 0.957 167 S CB -0.271 62.841 63.200 -0.147 0.000 0.784 167 S HN 0.247 nan 8.310 nan 0.000 0.499 168 R N 2.092 122.487 120.500 -0.175 0.000 4.138 168 R HA 0.456 4.797 4.340 0.000 0.000 0.206 168 R C -0.245 175.853 176.300 -0.336 0.000 1.667 168 R CA 0.069 56.047 56.100 -0.204 0.000 1.481 168 R CB -0.167 30.002 30.300 -0.218 0.000 1.388 168 R HN 0.441 nan 8.270 nan 0.000 0.776 169 R N 0.151 120.461 120.500 -0.316 0.000 2.747 169 R HA 0.383 4.723 4.340 0.000 0.000 0.272 169 R C -0.808 175.426 176.300 -0.111 0.000 1.032 169 R CA -1.056 54.727 56.100 -0.527 0.000 0.896 169 R CB 1.118 31.063 30.300 -0.593 0.000 1.253 169 R HN 0.110 nan 8.270 nan 0.000 0.461 170 L N 2.531 123.818 121.223 0.106 0.000 2.361 170 L HA 0.279 4.619 4.340 0.000 0.000 0.278 170 L C 0.128 177.094 176.870 0.162 0.000 1.113 170 L CA 0.052 54.999 54.840 0.178 0.000 0.849 170 L CB 0.485 42.691 42.059 0.246 0.000 1.155 170 L HN 0.355 nan 8.230 nan 0.000 0.452 171 Q N 2.392 122.297 119.800 0.174 0.000 2.668 171 Q HA 0.660 5.000 4.340 0.000 0.000 0.298 171 Q C -1.287 174.785 176.000 0.120 0.000 1.071 171 Q CA -0.770 55.145 55.803 0.186 0.000 0.789 171 Q CB 3.196 32.083 28.738 0.248 0.000 1.497 171 Q HN 0.314 nan 8.270 nan 0.000 0.460 172 V N 1.297 121.245 119.914 0.057 0.000 2.638 172 V HA 0.151 4.271 4.120 0.000 0.000 0.306 172 V C 1.021 177.092 176.094 -0.037 0.000 1.052 172 V CA -0.405 61.834 62.300 -0.102 0.000 0.885 172 V CB 1.755 33.523 31.823 -0.091 0.000 0.999 172 V HN 0.788 nan 8.190 nan 0.000 0.424 173 Q N 2.167 121.861 119.800 -0.178 0.000 2.112 173 Q HA -0.252 4.088 4.340 0.000 0.000 0.206 173 Q C 1.577 177.587 176.000 0.016 0.000 0.987 173 Q CA 2.578 58.359 55.803 -0.037 0.000 0.858 173 Q CB 0.260 28.955 28.738 -0.071 0.000 0.905 173 Q HN 0.888 nan 8.270 nan 0.000 0.420 174 E N -0.121 120.068 120.200 -0.018 0.000 2.077 174 E HA -0.200 4.151 4.350 0.000 0.000 0.193 174 E C 1.906 178.498 176.600 -0.013 0.000 0.989 174 E CA 1.232 57.625 56.400 -0.011 0.000 0.800 174 E CB -0.163 29.527 29.700 -0.016 0.000 0.746 174 E HN 0.237 nan 8.360 nan 0.000 0.452 175 R N 0.459 120.952 120.500 -0.010 0.000 2.066 175 R HA -0.137 4.203 4.340 0.000 0.000 0.232 175 R C 2.294 178.563 176.300 -0.051 0.000 1.131 175 R CA 1.123 57.209 56.100 -0.024 0.000 0.955 175 R CB -0.389 29.912 30.300 0.001 0.000 0.851 175 R HN 0.222 nan 8.270 nan 0.000 0.432 176 L N 1.155 122.378 121.223 -0.000 0.000 2.043 176 L HA -0.181 4.159 4.340 0.000 0.000 0.212 176 L C 1.937 178.769 176.870 -0.062 0.000 1.075 176 L CA 2.267 57.103 54.840 -0.007 0.000 0.752 176 L CB -0.835 41.287 42.059 0.106 0.000 0.891 176 L HN 0.199 nan 8.230 nan 0.000 0.432 177 T N -0.534 114.005 114.554 -0.025 0.000 2.674 177 T HA -0.239 4.111 4.350 0.000 0.000 0.265 177 T C 1.891 176.544 174.700 -0.079 0.000 1.039 177 T CA 1.786 63.868 62.100 -0.031 0.000 1.150 177 T CB -0.274 68.595 68.868 0.002 0.000 0.864 177 T HN 0.362 nan 8.240 nan 0.000 0.427 178 K N 0.850 121.197 120.400 -0.089 0.000 2.026 178 K HA -0.148 4.172 4.320 0.000 0.000 0.208 178 K C 2.489 178.975 176.600 -0.191 0.000 1.048 178 K CA 1.340 57.560 56.287 -0.111 0.000 0.929 178 K CB -0.126 32.322 32.500 -0.086 0.000 0.713 178 K HN 0.395 nan 8.250 nan 0.000 0.439 179 Q N 0.378 119.996 119.800 -0.304 0.000 2.096 179 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 179 Q C 2.193 177.853 176.000 -0.567 0.000 0.982 179 Q CA 1.773 57.219 55.803 -0.596 0.000 0.850 179 Q CB -0.149 27.930 28.738 -1.098 0.000 0.901 179 Q HN 0.404 nan 8.270 nan 0.000 0.422 180 I N 0.415 120.769 120.570 -0.361 0.000 2.142 180 I HA -0.287 3.883 4.170 0.000 0.000 0.240 180 I C 2.457 178.503 176.117 -0.118 0.000 1.078 180 I CA 1.009 62.222 61.300 -0.145 0.000 1.343 180 I CB -0.471 37.493 38.000 -0.060 0.000 1.046 180 I HN 0.176 nan 8.210 nan 0.000 0.405 181 A N 0.411 123.155 122.820 -0.127 0.000 1.902 181 A HA -0.162 4.158 4.320 0.000 0.000 0.217 181 A C 2.430 179.940 177.584 -0.124 0.000 1.181 181 A CA 1.799 53.761 52.037 -0.126 0.000 0.623 181 A CB -1.016 17.914 19.000 -0.116 0.000 0.818 181 A HN 0.249 nan 8.150 nan 0.000 0.443 182 V N -0.158 119.681 119.914 -0.125 0.000 2.343 182 V HA -0.258 3.862 4.120 0.000 0.000 0.247 182 V C 3.053 179.102 176.094 -0.075 0.000 1.051 182 V CA 1.928 64.168 62.300 -0.099 0.000 1.036 182 V CB -1.231 30.530 31.823 -0.102 0.000 0.654 182 V HN 0.638 nan 8.190 nan 0.000 0.451 183 A N 0.166 122.947 122.820 -0.065 0.000 1.865 183 A HA -0.207 4.113 4.320 0.000 0.000 0.217 183 A C 2.158 179.712 177.584 -0.050 0.000 1.191 183 A CA 2.146 54.182 52.037 -0.002 0.000 0.623 183 A CB -0.590 18.474 19.000 0.105 0.000 0.826 183 A HN 0.513 nan 8.150 nan 0.000 0.444 184 I N -0.735 119.780 120.570 -0.093 0.000 2.208 184 I HA -0.234 3.936 4.170 0.000 0.000 0.245 184 I C 2.619 178.637 176.117 -0.165 0.000 1.097 184 I CA 1.721 62.923 61.300 -0.165 0.000 1.363 184 I CB -0.766 37.103 38.000 -0.218 0.000 1.051 184 I HN 0.252 nan 8.210 nan 0.000 0.413 185 T N 0.424 114.900 114.554 -0.130 0.000 2.674 185 T HA -0.185 4.165 4.350 0.000 0.000 0.265 185 T C 1.724 176.379 174.700 -0.074 0.000 1.039 185 T CA 1.547 63.584 62.100 -0.104 0.000 1.150 185 T CB -0.237 68.579 68.868 -0.087 0.000 0.864 185 T HN 0.438 nan 8.240 nan 0.000 0.427 186 E N 0.781 120.946 120.200 -0.057 0.000 2.268 186 E HA 0.030 4.380 4.350 0.000 0.000 0.195 186 E C 2.267 178.846 176.600 -0.035 0.000 0.995 186 E CA 0.763 57.142 56.400 -0.035 0.000 0.836 186 E CB -0.080 29.608 29.700 -0.020 0.000 0.763 186 E HN 0.458 nan 8.360 nan 0.000 0.491 187 A N 0.176 122.963 122.820 -0.054 0.000 2.030 187 A HA 0.021 4.341 4.320 0.000 0.000 0.215 187 A C 1.749 179.295 177.584 -0.063 0.000 1.164 187 A CA 0.682 52.688 52.037 -0.052 0.000 0.697 187 A CB 0.285 19.247 19.000 -0.064 0.000 0.827 187 A HN 0.087 nan 8.150 nan 0.000 0.457 188 L N -2.495 118.672 121.223 -0.094 0.000 2.840 188 L HA 0.274 4.614 4.340 0.000 0.000 0.249 188 L C 0.299 177.139 176.870 -0.050 0.000 1.119 188 L CA 0.447 55.232 54.840 -0.091 0.000 0.930 188 L CB -0.271 41.673 42.059 -0.192 0.000 1.295 188 L HN 0.370 nan 8.230 nan 0.000 0.534 189 Q N 0.478 120.250 119.800 -0.046 0.000 2.439 189 Q HA -0.164 4.177 4.340 0.000 0.000 0.325 189 Q C -2.218 173.776 176.000 -0.010 0.000 1.372 189 Q CA 0.250 56.040 55.803 -0.021 0.000 0.909 189 Q CB -1.197 27.541 28.738 -0.001 0.000 1.167 189 Q HN 0.287 nan 8.270 nan 0.000 0.418 190 P HA 0.123 nan 4.420 nan 0.000 0.276 190 P C 0.191 177.515 177.300 0.041 0.000 1.261 190 P CA 0.425 63.544 63.100 0.031 0.000 0.800 190 P CB 1.036 32.759 31.700 0.038 0.000 1.066 191 A N 0.981 123.847 122.820 0.078 0.000 1.972 191 A HA 0.256 4.576 4.320 0.000 0.000 0.219 191 A C 1.166 178.812 177.584 0.104 0.000 1.169 191 A CA 1.782 53.867 52.037 0.080 0.000 0.635 191 A CB -1.136 17.918 19.000 0.090 0.000 0.810 191 A HN 0.802 nan 8.150 nan 0.000 0.446 192 G N -3.068 105.804 108.800 0.121 0.000 2.523 192 G HA2 0.510 4.471 3.960 0.000 0.000 0.291 192 G HA3 0.510 4.471 3.960 0.000 0.000 0.291 192 G C -1.580 173.160 174.900 -0.268 0.000 1.450 192 G CA 0.246 45.402 45.100 0.094 0.000 0.790 192 G HN 1.187 nan 8.290 nan 0.000 0.496 193 V N -0.735 118.760 119.914 -0.700 0.000 3.048 193 V HA 0.957 5.077 4.120 0.000 0.000 0.303 193 V C -0.370 174.967 176.094 -1.261 0.000 1.214 193 V CA 0.400 62.064 62.300 -1.061 0.000 0.984 193 V CB 2.087 33.637 31.823 -0.455 0.000 1.054 193 V HN 1.975 nan 8.190 nan 0.000 0.430 194 G N 3.456 111.435 108.800 -1.369 0.000 2.617 194 G HA2 0.690 4.650 3.960 0.000 0.000 0.306 194 G HA3 0.690 4.650 3.960 0.000 0.000 0.306 194 G C -1.814 172.888 174.900 -0.329 0.000 1.360 194 G CA -0.594 44.015 45.100 -0.818 0.000 0.983 194 G HN 1.106 nan 8.290 nan 0.000 0.496 195 V N 1.702 121.618 119.914 0.003 0.000 2.612 195 V HA 0.550 4.670 4.120 0.000 0.000 0.301 195 V C -0.594 175.628 176.094 0.213 0.000 1.059 195 V CA -0.678 61.700 62.300 0.131 0.000 0.886 195 V CB 1.765 33.599 31.823 0.018 0.000 1.007 195 V HN 0.638 nan 8.190 nan 0.000 0.426 196 V N 6.108 126.191 119.914 0.283 0.000 2.588 196 V HA 0.592 4.712 4.120 0.000 0.000 0.304 196 V C -0.471 175.706 176.094 0.139 0.000 1.042 196 V CA -0.438 62.000 62.300 0.230 0.000 0.877 196 V CB 2.122 34.112 31.823 0.279 0.000 0.996 196 V HN 0.715 nan 8.190 nan 0.000 0.425 197 I N 3.680 124.304 120.570 0.091 0.000 2.436 197 I HA 0.511 4.681 4.170 0.000 0.000 0.289 197 I C -0.382 175.774 176.117 0.065 0.000 1.010 197 I CA -0.405 60.917 61.300 0.037 0.000 1.098 197 I CB 2.159 40.191 38.000 0.053 0.000 1.266 197 I HN 0.652 nan 8.210 nan 0.000 0.434 198 E N 5.575 125.797 120.200 0.037 0.000 2.185 198 E HA 0.771 5.121 4.350 0.000 0.000 0.261 198 E C -1.439 175.204 176.600 0.073 0.000 0.879 198 E CA -0.476 55.967 56.400 0.072 0.000 0.756 198 E CB 1.737 31.491 29.700 0.091 0.000 1.152 198 E HN 0.753 nan 8.360 nan 0.000 0.416 199 A N 2.994 125.894 122.820 0.133 0.000 2.566 199 A HA 0.686 5.007 4.320 0.000 0.000 0.292 199 A C -0.904 176.815 177.584 0.225 0.000 1.112 199 A CA -0.714 51.427 52.037 0.174 0.000 0.707 199 A CB 2.166 21.334 19.000 0.280 0.000 1.302 199 A HN 0.472 nan 8.150 nan 0.000 0.409 200 T N 1.636 116.312 114.554 0.203 0.000 2.779 200 T HA 0.453 4.803 4.350 0.000 0.000 0.280 200 T C -0.747 174.105 174.700 0.253 0.000 0.987 200 T CA -0.084 62.136 62.100 0.202 0.000 0.966 200 T CB 0.225 69.164 68.868 0.119 0.000 0.933 200 T HN 0.517 nan 8.240 nan 0.000 0.442 201 H N 4.508 123.623 119.070 0.075 0.000 2.640 201 H HA 0.166 4.722 4.556 0.000 0.000 0.297 201 H C 0.920 176.275 175.328 0.045 0.000 1.073 201 H CA -0.842 55.253 56.048 0.079 0.000 1.305 201 H CB 1.160 30.905 29.762 -0.027 0.000 1.404 201 H HN 0.427 nan 8.280 nan 0.000 0.459 202 M N 2.025 121.705 119.600 0.133 0.000 2.279 202 M HA -0.129 4.351 4.480 0.000 0.000 0.264 202 M C 2.323 178.641 176.300 0.030 0.000 1.062 202 M CA 0.811 56.151 55.300 0.068 0.000 1.099 202 M CB -0.978 31.649 32.600 0.045 0.000 1.394 202 M HN 0.634 nan 8.290 nan 0.000 0.426 203 C N -1.923 117.388 119.300 0.017 0.000 2.522 203 C HA 0.133 4.593 4.460 0.000 0.000 0.271 203 C C 2.212 177.134 174.990 -0.114 0.000 1.425 203 C CA -0.099 58.845 59.018 -0.122 0.000 1.751 203 C CB -1.373 26.182 27.740 -0.308 0.000 1.775 203 C HN 0.504 nan 8.230 nan 0.000 0.557 204 M N -0.186 119.402 119.600 -0.020 0.000 2.331 204 M HA 0.141 4.621 4.480 0.000 0.000 0.266 204 M C 1.675 177.971 176.300 -0.006 0.000 1.055 204 M CA 0.444 55.731 55.300 -0.022 0.000 1.048 204 M CB 0.657 33.248 32.600 -0.016 0.000 1.460 204 M HN 0.301 nan 8.290 nan 0.000 0.519 205 V N -0.203 119.717 119.914 0.010 0.000 2.690 205 V HA 0.020 4.140 4.120 0.000 0.000 0.240 205 V C 1.886 177.982 176.094 0.004 0.000 1.078 205 V CA 1.027 63.335 62.300 0.013 0.000 1.102 205 V CB -0.033 31.806 31.823 0.028 0.000 0.800 205 V HN 0.403 nan 8.190 nan 0.000 0.479 206 M N 0.272 119.873 119.600 0.002 0.000 2.558 206 M HA 0.131 4.611 4.480 0.000 0.000 0.255 206 M C 0.812 177.107 176.300 -0.009 0.000 1.113 206 M CA 0.923 56.223 55.300 -0.001 0.000 1.097 206 M CB 0.062 32.664 32.600 0.003 0.000 1.426 206 M HN 0.451 nan 8.290 nan 0.000 0.488 207 R N -2.343 118.143 120.500 -0.024 0.000 3.034 207 R HA 0.708 5.049 4.340 0.000 0.000 0.264 207 R C 0.473 176.751 176.300 -0.036 0.000 1.030 207 R CA -0.628 55.455 56.100 -0.029 0.000 0.903 207 R CB -0.222 30.053 30.300 -0.041 0.000 1.414 207 R HN 0.007 nan 8.270 nan 0.000 0.429 208 G N 0.086 108.868 108.800 -0.030 0.000 2.660 208 G HA2 -0.407 3.553 3.960 0.000 0.000 0.321 208 G HA3 -0.407 3.553 3.960 0.000 0.000 0.321 208 G C 1.056 175.949 174.900 -0.012 0.000 1.246 208 G CA 1.889 46.976 45.100 -0.020 0.000 1.000 208 G HN 1.386 nan 8.290 nan 0.000 0.550 209 V N -1.542 118.364 119.914 -0.014 0.000 2.867 209 V HA 0.092 4.212 4.120 0.000 0.000 0.260 209 V C 1.315 177.404 176.094 -0.009 0.000 1.099 209 V CA 2.532 64.826 62.300 -0.010 0.000 1.122 209 V CB -1.053 30.762 31.823 -0.013 0.000 0.708 209 V HN 1.054 nan 8.190 nan 0.000 0.490 210 Q N 0.167 119.960 119.800 -0.012 0.000 2.431 210 Q HA -0.185 4.155 4.340 0.000 0.000 0.344 210 Q C -0.548 175.450 176.000 -0.003 0.000 1.384 210 Q CA 0.664 56.463 55.803 -0.007 0.000 0.984 210 Q CB -0.958 27.778 28.738 -0.004 0.000 1.204 210 Q HN 0.674 nan 8.270 nan 0.000 0.392 211 K N 1.424 121.821 120.400 -0.004 0.000 2.300 211 K HA 0.352 4.673 4.320 0.000 0.000 0.264 211 K C 0.201 176.805 176.600 0.005 0.000 1.083 211 K CA -0.285 56.002 56.287 -0.002 0.000 0.958 211 K CB 0.571 33.067 32.500 -0.007 0.000 1.318 211 K HN 0.222 nan 8.250 nan 0.000 0.448 212 M N 1.431 121.035 119.600 0.008 0.000 2.157 212 M HA 0.060 4.541 4.480 0.000 0.000 0.304 212 M C 1.154 177.462 176.300 0.014 0.000 1.171 212 M CA 0.454 55.762 55.300 0.013 0.000 1.157 212 M CB 0.136 32.743 32.600 0.012 0.000 1.403 212 M HN 0.576 nan 8.290 nan 0.000 0.473 213 N N -2.175 116.536 118.700 0.019 0.000 2.885 213 N HA -0.188 4.552 4.740 0.000 0.000 0.215 213 N C 0.186 175.708 175.510 0.019 0.000 0.893 213 N CA 1.309 54.370 53.050 0.018 0.000 1.147 213 N CB -1.337 37.158 38.487 0.012 0.000 0.967 213 N HN 0.736 nan 8.380 nan 0.000 0.601 214 S N 1.651 117.360 115.700 0.016 0.000 2.549 214 S HA 0.273 4.743 4.470 0.000 0.000 0.286 214 S C 0.038 174.652 174.600 0.023 0.000 1.314 214 S CA 0.349 58.555 58.200 0.010 0.000 1.062 214 S CB 0.473 63.672 63.200 -0.002 0.000 0.865 214 S HN 0.168 nan 8.310 nan 0.000 0.498 215 K N 2.634 123.045 120.400 0.018 0.000 2.469 215 K HA 0.376 4.697 4.320 0.000 0.000 0.254 215 K C -1.208 175.398 176.600 0.011 0.000 0.939 215 K CA -0.805 55.505 56.287 0.038 0.000 0.812 215 K CB 2.148 34.677 32.500 0.048 0.000 1.301 215 K HN 0.477 nan 8.250 nan 0.000 0.433 216 T N 1.624 116.193 114.554 0.025 0.000 2.758 216 T HA 0.337 4.688 4.350 0.000 0.000 0.285 216 T C -0.544 174.178 174.700 0.036 0.000 0.981 216 T CA -0.583 61.504 62.100 -0.023 0.000 0.965 216 T CB 0.961 69.738 68.868 -0.152 0.000 0.927 216 T HN 0.155 nan 8.240 nan 0.000 0.448 217 V N 4.415 124.343 119.914 0.023 0.000 2.417 217 V HA 0.652 4.772 4.120 0.000 0.000 0.291 217 V C 0.360 176.477 176.094 0.038 0.000 1.024 217 V CA -0.908 61.419 62.300 0.046 0.000 0.861 217 V CB 1.690 33.540 31.823 0.046 0.000 0.985 217 V HN 1.057 nan 8.190 nan 0.000 0.436 218 T N 0.724 115.310 114.554 0.054 0.000 2.841 218 T HA 0.703 5.053 4.350 0.000 0.000 0.283 218 T C -0.441 174.300 174.700 0.070 0.000 1.000 218 T CA -0.735 61.393 62.100 0.047 0.000 0.977 218 T CB 1.744 70.634 68.868 0.037 0.000 0.979 218 T HN 0.580 nan 8.240 nan 0.000 0.446 219 S N 1.439 117.181 115.700 0.069 0.000 2.614 219 S HA 0.628 5.098 4.470 0.000 0.000 0.288 219 S C -0.887 173.761 174.600 0.081 0.000 1.137 219 S CA -0.517 57.743 58.200 0.101 0.000 0.992 219 S CB 1.215 64.486 63.200 0.119 0.000 1.026 219 S HN 0.825 nan 8.310 nan 0.000 0.486 220 T N 6.295 120.895 114.554 0.077 0.000 2.786 220 T HA 0.512 4.862 4.350 0.000 0.000 0.283 220 T C -0.744 173.974 174.700 0.030 0.000 0.992 220 T CA -0.590 61.531 62.100 0.034 0.000 0.954 220 T CB 0.880 69.743 68.868 -0.010 0.000 0.934 220 T HN 0.531 nan 8.240 nan 0.000 0.440 221 M N 4.814 124.440 119.600 0.043 0.000 2.190 221 M HA 0.512 4.993 4.480 0.000 0.000 0.312 221 M C -0.997 175.320 176.300 0.028 0.000 0.990 221 M CA -0.466 54.872 55.300 0.064 0.000 0.927 221 M CB 1.242 33.931 32.600 0.148 0.000 1.571 221 M HN 0.413 nan 8.290 nan 0.000 0.427 222 L N 1.110 122.316 121.223 -0.028 0.000 2.341 222 L HA 0.914 5.254 4.340 0.000 0.000 0.267 222 L C 1.051 177.938 176.870 0.029 0.000 1.009 222 L CA -0.617 54.210 54.840 -0.022 0.000 0.819 222 L CB 1.929 43.940 42.059 -0.081 0.000 1.323 222 L HN 0.920 nan 8.230 nan 0.000 0.425 223 G N 0.942 109.764 108.800 0.038 0.000 2.574 223 G HA2 -0.318 3.642 3.960 0.000 0.000 0.286 223 G HA3 -0.318 3.642 3.960 0.000 0.000 0.286 223 G C 0.864 175.831 174.900 0.111 0.000 1.212 223 G CA 0.674 45.812 45.100 0.064 0.000 0.979 223 G HN 0.987 nan 8.290 nan 0.000 0.557 224 V N -2.410 117.591 119.914 0.145 0.000 2.867 224 V HA 0.094 4.214 4.120 0.000 0.000 0.260 224 V C 2.455 178.627 176.094 0.130 0.000 1.099 224 V CA 2.780 65.150 62.300 0.117 0.000 1.122 224 V CB -0.811 31.065 31.823 0.088 0.000 0.708 224 V HN 0.609 nan 8.190 nan 0.000 0.490 225 F N 0.846 120.776 119.950 -0.035 0.000 2.293 225 F HA 0.119 4.646 4.527 0.000 0.000 0.300 225 F C 2.668 178.464 175.800 -0.008 0.000 1.086 225 F CA 1.840 59.815 58.000 -0.041 0.000 1.375 225 F CB -0.342 38.592 39.000 -0.110 0.000 1.045 225 F HN 0.111 nan 8.300 nan 0.000 0.516 226 R N -0.019 120.583 120.500 0.170 0.000 2.105 226 R HA -0.036 4.305 4.340 0.000 0.000 0.214 226 R C 2.100 178.436 176.300 0.059 0.000 1.091 226 R CA 0.781 56.941 56.100 0.099 0.000 1.007 226 R CB 0.067 30.411 30.300 0.075 0.000 0.912 226 R HN 0.037 nan 8.270 nan 0.000 0.450 227 E N 0.852 121.083 120.200 0.051 0.000 2.028 227 E HA -0.108 4.243 4.350 0.000 0.000 0.190 227 E C 0.028 176.636 176.600 0.013 0.000 0.984 227 E CA 0.706 57.124 56.400 0.029 0.000 0.800 227 E CB -0.320 29.396 29.700 0.027 0.000 0.758 227 E HN 0.241 nan 8.360 nan 0.000 0.448 228 D N 1.494 121.894 120.400 0.000 0.000 2.325 228 D HA 0.029 4.670 4.640 0.000 0.000 0.251 228 D C -1.490 174.788 176.300 -0.035 0.000 1.196 228 D CA -1.973 52.013 54.000 -0.024 0.000 0.866 228 D CB 1.576 42.350 40.800 -0.044 0.000 1.101 228 D HN -0.125 nan 8.370 nan 0.000 0.476 229 P HA -0.128 nan 4.420 nan 0.000 0.219 229 P C 0.907 178.183 177.300 -0.040 0.000 1.150 229 P CA 0.925 64.012 63.100 -0.023 0.000 0.814 229 P CB 0.607 32.299 31.700 -0.013 0.000 0.787 230 K N -0.413 119.957 120.400 -0.049 0.000 2.057 230 K HA -0.058 4.263 4.320 0.000 0.000 0.207 230 K C 2.272 178.814 176.600 -0.096 0.000 1.049 230 K CA 1.755 58.007 56.287 -0.059 0.000 0.931 230 K CB -0.882 31.586 32.500 -0.052 0.000 0.714 230 K HN 0.128 nan 8.250 nan 0.000 0.440 231 T N 1.060 115.530 114.554 -0.140 0.000 2.674 231 T HA -0.171 4.179 4.350 0.000 0.000 0.265 231 T C 1.899 176.416 174.700 -0.305 0.000 1.039 231 T CA 1.245 63.181 62.100 -0.273 0.000 1.150 231 T CB -0.173 68.481 68.868 -0.356 0.000 0.864 231 T HN 0.258 nan 8.240 nan 0.000 0.427 232 R N 0.809 121.195 120.500 -0.191 0.000 2.081 232 R HA -0.102 4.239 4.340 0.000 0.000 0.235 232 R C 2.507 178.821 176.300 0.024 0.000 1.131 232 R CA 1.491 57.562 56.100 -0.048 0.000 0.960 232 R CB -0.186 30.136 30.300 0.036 0.000 0.856 232 R HN 0.446 nan 8.270 nan 0.000 0.436 233 E N 0.372 120.561 120.200 -0.017 0.000 2.110 233 E HA -0.248 4.103 4.350 0.000 0.000 0.193 233 E C 1.746 178.331 176.600 -0.024 0.000 0.988 233 E CA 1.344 57.735 56.400 -0.015 0.000 0.804 233 E CB 0.043 29.729 29.700 -0.025 0.000 0.745 233 E HN 0.444 nan 8.360 nan 0.000 0.458 234 E N -0.310 119.868 120.200 -0.038 0.000 2.031 234 E HA -0.200 4.150 4.350 0.000 0.000 0.193 234 E C 2.036 178.646 176.600 0.016 0.000 0.994 234 E CA 1.036 57.416 56.400 -0.033 0.000 0.800 234 E CB -0.323 29.340 29.700 -0.061 0.000 0.752 234 E HN 0.224 nan 8.360 nan 0.000 0.447 235 F N 1.241 121.115 119.950 -0.126 0.000 2.095 235 F HA -0.212 4.315 4.527 0.000 0.000 0.298 235 F C 1.917 177.713 175.800 -0.006 0.000 1.104 235 F CA 1.083 59.065 58.000 -0.031 0.000 1.232 235 F CB -0.470 38.555 39.000 0.040 0.000 0.987 235 F HN 0.098 nan 8.300 nan 0.000 0.475 236 L N 0.337 121.463 121.223 -0.161 0.000 2.127 236 L HA -0.188 4.152 4.340 0.000 0.000 0.211 236 L C 2.422 179.153 176.870 -0.232 0.000 1.089 236 L CA 2.169 56.849 54.840 -0.267 0.000 0.757 236 L CB -1.657 40.355 42.059 -0.079 0.000 0.899 236 L HN 0.236 nan 8.230 nan 0.000 0.434 237 T N -1.297 113.169 114.554 -0.147 0.000 2.809 237 T HA -0.056 4.294 4.350 0.000 0.000 0.260 237 T C 1.746 176.365 174.700 -0.135 0.000 1.039 237 T CA 0.445 62.474 62.100 -0.118 0.000 1.141 237 T CB -0.132 68.692 68.868 -0.073 0.000 0.869 237 T HN 0.029 nan 8.240 nan 0.000 0.437 238 L N 1.714 122.864 121.223 -0.122 0.000 2.353 238 L HA 0.115 4.455 4.340 0.000 0.000 0.220 238 L C 2.044 178.818 176.870 -0.160 0.000 1.133 238 L CA 1.114 55.893 54.840 -0.100 0.000 0.798 238 L CB -0.877 41.163 42.059 -0.032 0.000 0.922 238 L HN 0.475 nan 8.230 nan 0.000 0.445 239 I N -4.510 115.880 120.570 -0.301 0.000 3.860 239 I HA 0.105 4.275 4.170 0.000 0.000 0.319 239 I C 1.368 177.249 176.117 -0.392 0.000 1.279 239 I CA -0.183 60.872 61.300 -0.408 0.000 1.220 239 I CB -0.108 37.471 38.000 -0.701 0.000 1.027 239 I HN -0.084 nan 8.210 nan 0.000 0.428 240 R N 2.227 122.566 120.500 -0.268 0.000 2.707 240 R HA 0.238 4.578 4.340 0.000 0.000 0.270 240 R C 0.954 177.176 176.300 -0.129 0.000 1.083 240 R CA 0.700 56.685 56.100 -0.193 0.000 1.182 240 R CB 0.672 30.889 30.300 -0.140 0.000 1.084 240 R HN 0.597 nan 8.270 nan 0.000 0.528 241 S N 0.000 115.646 115.700 -0.091 0.000 2.498 241 S HA 0.000 4.470 4.470 0.000 0.000 0.327 241 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 241 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517