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 1on6_1_A DATA FIRST_RESID 63 DATA SEQUENCE ALDSFTLIMQ TYNRTDLLLR LLNHYQAVPS LHKVIVVWNN VGEKGPEELW DATA SEQUENCE NSLGPHPIPV IFKPQTANKM RNRLQVFPEV ETNAVLMVDD DTLISAQDLV DATA SEQUENCE FAFSIWQQFP DQIIGFVPRK HVSTSSGIYS YGGFELQTPG PGNGDQYSMV DATA SEQUENCE LIGASFFNSK YLELFQKQPA AVHALIDETQ NcDDIAMNFL VTRHTGKPSG DATA SEQUENCE IFVKPINMVN LEXXXXXXXX XXXRAEHFLQ RSYcINKLVN IYDGMPLKYS DATA SEQUENCE NIMISQFGFP YANHK 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 63 A HA 0.000 nan 4.320 nan 0.000 0.244 63 A C 0.000 177.564 177.584 -0.034 0.000 1.274 63 A CA 0.000 51.958 52.037 -0.132 0.000 0.836 63 A CB 0.000 18.809 19.000 -0.318 0.000 0.831 64 L N 0.562 121.811 121.223 0.044 0.000 2.319 64 L HA 0.615 4.955 4.340 -0.001 0.000 0.280 64 L C 0.654 177.594 176.870 0.115 0.000 1.099 64 L CA 0.593 55.475 54.840 0.069 0.000 0.828 64 L CB -0.730 41.365 42.059 0.061 0.000 1.150 64 L HN 0.402 nan 8.230 nan 0.000 0.442 65 D N 1.528 122.037 120.400 0.181 0.000 2.772 65 D HA -0.138 4.501 4.640 -0.001 0.000 0.233 65 D C 0.400 176.920 176.300 0.367 0.000 1.143 65 D CA 1.483 55.673 54.000 0.317 0.000 0.700 65 D CB -1.033 39.906 40.800 0.231 0.000 1.076 65 D HN 0.789 nan 8.370 nan 0.000 0.430 66 S N -0.801 115.019 115.700 0.199 0.000 2.671 66 S HA 0.874 5.343 4.470 -0.001 0.000 0.299 66 S C -0.250 174.262 174.600 -0.148 0.000 1.116 66 S CA -0.997 57.140 58.200 -0.104 0.000 0.912 66 S CB 2.070 65.215 63.200 -0.093 0.000 1.130 66 S HN 0.270 nan 8.310 nan 0.000 0.501 67 F N -1.093 118.661 119.950 -0.327 0.000 2.613 67 F HA 0.811 5.338 4.527 -0.001 0.000 0.314 67 F C -0.618 175.059 175.800 -0.205 0.000 1.075 67 F CA -0.832 56.984 58.000 -0.308 0.000 0.945 67 F CB 0.740 39.484 39.000 -0.428 0.000 1.310 67 F HN 0.331 nan 8.300 nan 0.000 0.467 68 T N 3.483 118.059 114.554 0.037 0.000 2.794 68 T HA 0.515 4.865 4.350 -0.001 0.000 0.280 68 T C -0.990 173.681 174.700 -0.049 0.000 0.987 68 T CA -0.400 61.676 62.100 -0.041 0.000 0.993 68 T CB 1.392 70.203 68.868 -0.095 0.000 0.939 68 T HN 0.757 nan 8.240 nan 0.000 0.449 69 L N 5.103 126.279 121.223 -0.078 0.000 2.265 69 L HA 0.560 4.900 4.340 -0.001 0.000 0.288 69 L C -0.938 175.774 176.870 -0.264 0.000 1.058 69 L CA -0.161 54.568 54.840 -0.185 0.000 0.809 69 L CB -0.078 41.870 42.059 -0.185 0.000 1.179 69 L HN 0.604 nan 8.230 nan 0.000 0.429 70 I N 6.651 127.047 120.570 -0.290 0.000 2.355 70 I HA 0.382 4.552 4.170 -0.001 0.000 0.288 70 I C -0.393 175.578 176.117 -0.244 0.000 0.999 70 I CA -0.276 60.852 61.300 -0.287 0.000 1.163 70 I CB 1.503 39.355 38.000 -0.246 0.000 1.316 70 I HN 0.681 nan 8.210 nan 0.000 0.454 71 M N 6.807 126.263 119.600 -0.239 0.000 2.142 71 M HA 0.331 4.811 4.480 -0.001 0.000 0.299 71 M C -0.835 175.399 176.300 -0.110 0.000 0.960 71 M CA -0.403 54.794 55.300 -0.172 0.000 0.920 71 M CB 1.659 34.149 32.600 -0.184 0.000 1.541 71 M HN 0.545 nan 8.290 nan 0.000 0.429 72 Q N 2.476 122.242 119.800 -0.057 0.000 2.261 72 Q HA 0.451 4.791 4.340 -0.001 0.000 0.252 72 Q C -1.178 174.825 176.000 0.005 0.000 0.915 72 Q CA -0.051 55.746 55.803 -0.010 0.000 0.915 72 Q CB 1.582 30.324 28.738 0.006 0.000 1.204 72 Q HN 0.707 nan 8.270 nan 0.000 0.421 73 T N 3.140 117.704 114.554 0.018 0.000 2.893 73 T HA 0.508 4.858 4.350 -0.001 0.000 0.293 73 T C -2.213 172.453 174.700 -0.058 0.000 1.027 73 T CA -0.354 61.745 62.100 -0.002 0.000 0.988 73 T CB 0.792 69.684 68.868 0.039 0.000 1.043 73 T HN 0.555 nan 8.240 nan 0.000 0.461 74 Y N 4.063 124.241 120.300 -0.203 0.000 2.323 74 Y HA 0.362 4.911 4.550 -0.001 0.000 0.322 74 Y C 0.149 175.940 175.900 -0.182 0.000 1.133 74 Y CA -0.794 57.158 58.100 -0.246 0.000 1.093 74 Y CB 0.727 39.086 38.460 -0.168 0.000 1.203 74 Y HN 0.926 nan 8.280 nan 0.000 0.427 75 N N 3.572 121.864 118.700 -0.680 0.000 2.721 75 N HA -0.241 4.499 4.740 -0.001 0.000 0.249 75 N C -0.499 174.865 175.510 -0.242 0.000 1.072 75 N CA 1.490 54.230 53.050 -0.516 0.000 0.710 75 N CB -0.493 37.580 38.487 -0.691 0.000 0.993 75 N HN 0.737 nan 8.380 nan 0.000 0.547 76 R N -1.698 118.710 120.500 -0.154 0.000 2.617 76 R HA 0.157 4.496 4.340 -0.001 0.000 0.432 76 R C 0.641 176.949 176.300 0.014 0.000 1.018 76 R CA 0.021 56.091 56.100 -0.050 0.000 1.077 76 R CB 0.272 30.558 30.300 -0.023 0.000 1.394 76 R HN 0.109 nan 8.270 nan 0.000 0.608 77 T N 1.143 115.717 114.554 0.035 0.000 2.720 77 T HA -0.189 4.161 4.350 -0.001 0.000 0.268 77 T C 1.572 176.352 174.700 0.135 0.000 1.037 77 T CA 2.058 64.251 62.100 0.155 0.000 1.144 77 T CB -0.130 68.877 68.868 0.232 0.000 0.864 77 T HN 0.493 nan 8.240 nan 0.000 0.444 78 D N 1.180 121.633 120.400 0.088 0.000 2.178 78 D HA -0.075 4.565 4.640 -0.001 0.000 0.202 78 D C 1.938 178.286 176.300 0.080 0.000 0.974 78 D CA 0.791 54.840 54.000 0.082 0.000 0.841 78 D CB -0.517 40.316 40.800 0.055 0.000 0.953 78 D HN 0.277 nan 8.370 nan 0.000 0.478 79 L N 0.073 121.336 121.223 0.066 0.000 2.131 79 L HA 0.026 4.366 4.340 -0.001 0.000 0.206 79 L C 2.518 179.441 176.870 0.089 0.000 1.087 79 L CA 0.565 55.443 54.840 0.064 0.000 0.767 79 L CB -0.957 41.129 42.059 0.045 0.000 0.917 79 L HN 0.067 nan 8.230 nan 0.000 0.441 80 L N -0.642 120.641 121.223 0.100 0.000 1.989 80 L HA -0.226 4.113 4.340 -0.001 0.000 0.211 80 L C 2.292 179.232 176.870 0.117 0.000 1.071 80 L CA 1.897 56.801 54.840 0.108 0.000 0.749 80 L CB -0.528 41.615 42.059 0.140 0.000 0.890 80 L HN 0.167 nan 8.230 nan 0.000 0.431 81 L N -0.807 120.505 121.223 0.150 0.000 2.083 81 L HA -0.170 4.170 4.340 -0.001 0.000 0.209 81 L C 2.827 179.824 176.870 0.211 0.000 1.083 81 L CA 1.073 56.038 54.840 0.208 0.000 0.752 81 L CB -0.737 41.458 42.059 0.228 0.000 0.899 81 L HN 0.332 nan 8.230 nan 0.000 0.433 82 R N 0.841 121.431 120.500 0.149 0.000 2.075 82 R HA -0.107 4.232 4.340 -0.001 0.000 0.232 82 R C 2.183 178.554 176.300 0.118 0.000 1.126 82 R CA 1.463 57.634 56.100 0.119 0.000 0.963 82 R CB -0.411 29.933 30.300 0.074 0.000 0.858 82 R HN 0.367 nan 8.270 nan 0.000 0.435 83 L N 0.459 121.759 121.223 0.128 0.000 2.056 83 L HA -0.186 4.153 4.340 -0.001 0.000 0.207 83 L C 2.410 179.427 176.870 0.245 0.000 1.078 83 L CA 0.612 55.546 54.840 0.157 0.000 0.749 83 L CB -0.467 41.753 42.059 0.269 0.000 0.901 83 L HN 0.120 nan 8.230 nan 0.000 0.433 84 L N 0.368 121.725 121.223 0.224 0.000 2.079 84 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 84 L C 2.268 179.338 176.870 0.333 0.000 1.081 84 L CA 1.679 56.633 54.840 0.191 0.000 0.752 84 L CB -1.117 40.884 42.059 -0.097 0.000 0.896 84 L HN 0.337 nan 8.230 nan 0.000 0.433 85 N N -1.418 117.484 118.700 0.336 0.000 2.289 85 N HA -0.246 4.494 4.740 -0.001 0.000 0.184 85 N C 1.980 177.602 175.510 0.187 0.000 1.016 85 N CA 1.506 54.729 53.050 0.288 0.000 0.872 85 N CB 0.018 38.634 38.487 0.216 0.000 0.973 85 N HN 0.581 nan 8.380 nan 0.000 0.433 86 H N -1.368 117.715 119.070 0.022 0.000 2.306 86 H HA 0.050 4.606 4.556 -0.001 0.000 0.307 86 H C 1.514 176.795 175.328 -0.078 0.000 1.061 86 H CA 1.543 57.528 56.048 -0.104 0.000 1.359 86 H CB -0.617 28.962 29.762 -0.306 0.000 1.407 86 H HN 0.267 nan 8.280 nan 0.000 0.517 87 Y N 1.475 121.731 120.300 -0.074 0.000 2.256 87 Y HA -0.274 4.276 4.550 -0.001 0.000 0.288 87 Y C 2.818 178.677 175.900 -0.069 0.000 1.155 87 Y CA 1.256 59.281 58.100 -0.125 0.000 1.203 87 Y CB -0.169 38.307 38.460 0.026 0.000 0.980 87 Y HN 0.541 nan 8.280 nan 0.000 0.530 88 Q N 0.138 120.029 119.800 0.151 0.000 2.291 88 Q HA -0.146 4.194 4.340 -0.001 0.000 0.206 88 Q C 1.777 177.816 176.000 0.064 0.000 0.976 88 Q CA 1.339 57.226 55.803 0.141 0.000 0.875 88 Q CB -0.333 28.567 28.738 0.269 0.000 0.927 88 Q HN 0.382 nan 8.270 nan 0.000 0.450 89 A N 0.821 123.645 122.820 0.007 0.000 2.345 89 A HA 0.322 4.641 4.320 -0.001 0.000 0.225 89 A C 0.418 177.984 177.584 -0.031 0.000 1.243 89 A CA -0.387 51.640 52.037 -0.017 0.000 0.875 89 A CB 0.418 19.404 19.000 -0.024 0.000 0.929 89 A HN 0.163 nan 8.150 nan 0.000 0.502 90 V N 1.897 121.800 119.914 -0.019 0.000 2.614 90 V HA 0.181 4.301 4.120 -0.001 0.000 0.291 90 V C -2.148 173.977 176.094 0.052 0.000 1.049 90 V CA -1.346 60.983 62.300 0.050 0.000 1.038 90 V CB 0.908 32.839 31.823 0.180 0.000 0.980 90 V HN 0.267 nan 8.190 nan 0.000 0.481 91 P HA 0.204 nan 4.420 nan 0.000 0.272 91 P C 0.516 177.814 177.300 -0.003 0.000 1.223 91 P CA 0.180 63.304 63.100 0.041 0.000 0.784 91 P CB 0.594 32.343 31.700 0.081 0.000 0.923 92 S N -1.985 113.645 115.700 -0.117 0.000 3.127 92 S HA -0.198 4.271 4.470 -0.001 0.000 0.281 92 S C 0.174 174.195 174.600 -0.964 0.000 1.293 92 S CA 0.549 58.562 58.200 -0.312 0.000 1.156 92 S CB -1.842 61.292 63.200 -0.111 0.000 1.389 92 S HN 0.506 nan 8.310 nan 0.000 0.672 93 L N 2.473 123.192 121.223 -0.841 0.000 2.319 93 L HA 0.455 4.795 4.340 -0.001 0.000 0.280 93 L C 1.187 177.758 176.870 -0.499 0.000 1.099 93 L CA 0.289 54.522 54.840 -1.012 0.000 0.828 93 L CB 0.679 42.473 42.059 -0.442 0.000 1.150 93 L HN 0.286 nan 8.230 nan 0.000 0.442 94 H N 4.737 123.494 119.070 -0.522 0.000 2.476 94 H HA 0.271 4.826 4.556 -0.001 0.000 0.292 94 H C -0.092 175.122 175.328 -0.190 0.000 1.019 94 H CA 0.523 56.402 56.048 -0.281 0.000 1.330 94 H CB 0.720 30.343 29.762 -0.232 0.000 1.451 94 H HN 0.667 nan 8.280 nan 0.000 0.535 95 K N -0.002 120.362 120.400 -0.060 0.000 2.615 95 K HA 0.399 4.719 4.320 -0.001 0.000 0.291 95 K C -1.990 174.540 176.600 -0.117 0.000 1.017 95 K CA -0.668 55.577 56.287 -0.070 0.000 0.882 95 K CB 2.443 34.985 32.500 0.069 0.000 1.522 95 K HN -0.080 nan 8.250 nan 0.000 0.412 96 V N 2.988 122.802 119.914 -0.167 0.000 2.638 96 V HA 0.511 4.630 4.120 -0.001 0.000 0.306 96 V C -0.696 175.200 176.094 -0.330 0.000 1.052 96 V CA -0.729 61.422 62.300 -0.248 0.000 0.885 96 V CB 1.628 33.276 31.823 -0.291 0.000 0.999 96 V HN 0.580 nan 8.190 nan 0.000 0.424 97 I N 4.787 125.138 120.570 -0.365 0.000 2.382 97 I HA 0.416 4.586 4.170 -0.001 0.000 0.286 97 I C -0.489 175.354 176.117 -0.457 0.000 1.002 97 I CA -0.785 60.250 61.300 -0.442 0.000 1.135 97 I CB 1.978 39.644 38.000 -0.557 0.000 1.288 97 I HN 0.275 nan 8.210 nan 0.000 0.448 98 V N 7.350 126.976 119.914 -0.480 0.000 2.432 98 V HA 0.183 4.302 4.120 -0.001 0.000 0.275 98 V C 0.279 176.284 176.094 -0.149 0.000 1.043 98 V CA -0.561 61.532 62.300 -0.346 0.000 0.925 98 V CB 1.638 33.171 31.823 -0.483 0.000 0.985 98 V HN 0.398 nan 8.190 nan 0.000 0.466 99 V N 5.327 125.204 119.914 -0.061 0.000 2.258 99 V HA 0.147 4.267 4.120 -0.001 0.000 0.258 99 V C 0.144 176.350 176.094 0.187 0.000 1.121 99 V CA -0.499 61.840 62.300 0.065 0.000 0.942 99 V CB 0.376 32.233 31.823 0.056 0.000 1.170 99 V HN 0.936 nan 8.190 nan 0.000 0.487 100 W N 5.342 126.669 121.300 0.044 0.000 2.659 100 W HA 0.146 4.806 4.660 -0.001 0.000 0.342 100 W C 0.285 176.864 176.519 0.100 0.000 1.287 100 W CA -0.193 57.202 57.345 0.083 0.000 1.460 100 W CB 0.473 29.999 29.460 0.109 0.000 1.503 100 W HN 0.578 nan 8.180 nan 0.000 0.483 101 N N 3.728 122.342 118.700 -0.144 0.000 2.268 101 N HA -0.041 4.699 4.740 -0.001 0.000 0.204 101 N C -0.301 175.120 175.510 -0.149 0.000 1.124 101 N CA 0.289 53.281 53.050 -0.096 0.000 0.838 101 N CB -0.002 38.453 38.487 -0.053 0.000 0.994 101 N HN 0.300 nan 8.380 nan 0.000 0.489 102 N N 1.189 119.544 118.700 -0.574 0.000 2.807 102 N HA 0.075 4.815 4.740 -0.001 0.000 0.259 102 N C 0.143 175.587 175.510 -0.109 0.000 1.149 102 N CA -0.007 52.788 53.050 -0.425 0.000 1.042 102 N CB 0.399 38.368 38.487 -0.864 0.000 1.367 102 N HN 0.095 nan 8.380 nan 0.000 0.516 103 V N 0.553 120.479 119.914 0.020 0.000 2.584 103 V HA 0.228 4.348 4.120 -0.001 0.000 0.303 103 V C 1.421 177.580 176.094 0.109 0.000 1.035 103 V CA 0.737 63.089 62.300 0.087 0.000 1.172 103 V CB -0.560 31.302 31.823 0.065 0.000 0.896 103 V HN 0.740 nan 8.190 nan 0.000 0.486 104 G N 3.147 112.036 108.800 0.148 0.000 2.198 104 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.257 104 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.257 104 G C -0.096 174.901 174.900 0.161 0.000 1.042 104 G CA 0.391 45.570 45.100 0.132 0.000 0.791 104 G HN 1.170 nan 8.290 nan 0.000 0.502 105 E N -0.720 119.647 120.200 0.280 0.000 2.317 105 E HA 0.407 4.756 4.350 -0.001 0.000 0.270 105 E C -0.179 176.630 176.600 0.348 0.000 0.885 105 E CA -1.059 55.536 56.400 0.325 0.000 0.760 105 E CB 1.919 31.852 29.700 0.387 0.000 1.227 105 E HN 0.193 nan 8.360 nan 0.000 0.434 106 K N 1.176 121.672 120.400 0.159 0.000 2.368 106 K HA 0.220 4.540 4.320 -0.001 0.000 0.282 106 K C -0.056 176.398 176.600 -0.244 0.000 1.035 106 K CA -0.134 56.132 56.287 -0.035 0.000 0.973 106 K CB 0.605 33.079 32.500 -0.043 0.000 0.957 106 K HN 0.662 nan 8.250 nan 0.000 0.474 107 G N 4.448 112.857 108.800 -0.651 0.000 2.370 107 G HA2 0.173 4.133 3.960 -0.001 0.000 0.272 107 G HA3 0.173 4.133 3.960 -0.001 0.000 0.272 107 G C -1.857 172.571 174.900 -0.788 0.000 1.208 107 G CA -1.371 43.002 45.100 -1.212 0.000 0.856 107 G HN 0.569 nan 8.290 nan 0.000 0.500 108 P HA -0.085 nan 4.420 nan 0.000 0.238 108 P C 1.308 178.325 177.300 -0.472 0.000 1.175 108 P CA 0.583 63.480 63.100 -0.339 0.000 0.757 108 P CB 0.265 31.922 31.700 -0.073 0.000 0.839 109 E N 0.425 119.994 120.200 -1.052 0.000 2.147 109 E HA -0.288 4.062 4.350 -0.001 0.000 0.199 109 E C 1.755 178.191 176.600 -0.274 0.000 1.005 109 E CA 1.258 57.036 56.400 -1.036 0.000 0.810 109 E CB -0.055 28.952 29.700 -1.155 0.000 0.736 109 E HN 0.314 nan 8.360 nan 0.000 0.460 110 E N -0.119 119.942 120.200 -0.231 0.000 2.017 110 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 110 E C 2.127 178.719 176.600 -0.014 0.000 0.997 110 E CA 1.237 57.581 56.400 -0.093 0.000 0.804 110 E CB -0.163 29.478 29.700 -0.097 0.000 0.757 110 E HN 0.220 nan 8.360 nan 0.000 0.448 111 L N 0.858 122.079 121.223 -0.004 0.000 2.079 111 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 111 L C 1.974 178.922 176.870 0.130 0.000 1.081 111 L CA 1.853 56.723 54.840 0.051 0.000 0.752 111 L CB -0.675 41.420 42.059 0.060 0.000 0.896 111 L HN 0.424 nan 8.230 nan 0.000 0.433 112 W N 0.556 121.846 121.300 -0.017 0.000 2.333 112 W HA -0.268 4.392 4.660 -0.001 0.000 0.316 112 W C 2.184 178.822 176.519 0.200 0.000 1.215 112 W CA 1.896 59.292 57.345 0.085 0.000 1.278 112 W CB -0.337 29.160 29.460 0.063 0.000 1.154 112 W HN 0.340 nan 8.180 nan 0.000 0.486 113 N N 0.663 119.475 118.700 0.186 0.000 2.120 113 N HA -0.196 4.544 4.740 -0.001 0.000 0.188 113 N C 1.941 177.434 175.510 -0.028 0.000 1.024 113 N CA 2.356 55.453 53.050 0.079 0.000 0.852 113 N CB -0.985 37.557 38.487 0.092 0.000 1.003 113 N HN 0.206 nan 8.380 nan 0.000 0.424 114 S N 0.870 116.560 115.700 -0.017 0.000 2.419 114 S HA -0.068 4.402 4.470 -0.001 0.000 0.235 114 S C 1.696 176.240 174.600 -0.093 0.000 1.019 114 S CA 0.736 58.908 58.200 -0.046 0.000 0.982 114 S CB -0.476 62.710 63.200 -0.024 0.000 0.789 114 S HN 0.282 nan 8.310 nan 0.000 0.490 115 L N 1.561 122.711 121.223 -0.122 0.000 2.685 115 L HA 0.372 4.712 4.340 -0.001 0.000 0.233 115 L C 1.455 178.059 176.870 -0.443 0.000 1.173 115 L CA -0.334 54.386 54.840 -0.200 0.000 0.961 115 L CB -0.579 41.398 42.059 -0.136 0.000 1.217 115 L HN 0.383 nan 8.230 nan 0.000 0.478 116 G N 0.850 109.368 108.800 -0.469 0.000 2.611 116 G HA2 0.319 4.278 3.960 -0.001 0.000 0.273 116 G HA3 0.319 4.278 3.960 -0.001 0.000 0.273 116 G C -2.109 172.506 174.900 -0.474 0.000 1.305 116 G CA -0.539 44.112 45.100 -0.748 0.000 1.010 116 G HN -0.001 nan 8.290 nan 0.000 0.509 117 P HA 0.284 nan 4.420 nan 0.000 0.276 117 P C -1.016 175.920 177.300 -0.606 0.000 1.252 117 P CA -0.165 62.700 63.100 -0.392 0.000 0.802 117 P CB 1.054 32.639 31.700 -0.191 0.000 1.035 118 H N -0.244 118.753 119.070 -0.122 0.000 2.690 118 H HA 0.236 4.791 4.556 -0.001 0.000 0.368 118 H C -1.563 173.754 175.328 -0.018 0.000 1.150 118 H CA -1.421 54.578 56.048 -0.081 0.000 1.174 118 H CB 1.213 30.965 29.762 -0.016 0.000 1.684 118 H HN 0.257 nan 8.280 nan 0.000 0.538 119 P HA -0.099 nan 4.420 nan 0.000 0.216 119 P C 0.530 177.842 177.300 0.021 0.000 1.150 119 P CA 1.256 64.382 63.100 0.043 0.000 0.837 119 P CB 0.490 32.210 31.700 0.034 0.000 0.786 120 I N -5.609 114.996 120.570 0.058 0.000 3.074 120 I HA 0.569 4.738 4.170 -0.001 0.000 0.310 120 I C -3.235 172.909 176.117 0.045 0.000 1.153 120 I CA -3.499 57.791 61.300 -0.015 0.000 0.993 120 I CB 0.994 38.939 38.000 -0.091 0.000 1.237 120 I HN -0.337 nan 8.210 nan 0.000 0.443 121 P HA 0.355 nan 4.420 nan 0.000 0.271 121 P C -0.813 176.472 177.300 -0.025 0.000 1.216 121 P CA -0.138 62.974 63.100 0.019 0.000 0.771 121 P CB 0.887 32.572 31.700 -0.024 0.000 0.864 122 V N 5.337 125.245 119.914 -0.009 0.000 2.378 122 V HA 0.347 4.467 4.120 -0.001 0.000 0.288 122 V C 0.152 176.094 176.094 -0.254 0.000 1.016 122 V CA -0.405 61.737 62.300 -0.262 0.000 0.840 122 V CB 1.153 32.655 31.823 -0.534 0.000 0.994 122 V HN 0.415 nan 8.190 nan 0.000 0.431 123 I N 5.357 125.737 120.570 -0.318 0.000 2.312 123 I HA 0.422 4.592 4.170 -0.001 0.000 0.290 123 I C -0.794 175.139 176.117 -0.307 0.000 1.008 123 I CA -0.229 60.965 61.300 -0.176 0.000 1.226 123 I CB 1.050 38.988 38.000 -0.103 0.000 1.371 123 I HN 0.398 nan 8.210 nan 0.000 0.468 124 F N 5.789 125.647 119.950 -0.153 0.000 2.404 124 F HA 0.360 4.887 4.527 -0.001 0.000 0.358 124 F C 0.532 176.288 175.800 -0.072 0.000 1.120 124 F CA -0.645 57.264 58.000 -0.153 0.000 1.144 124 F CB 0.710 39.561 39.000 -0.249 0.000 1.133 124 F HN 0.244 nan 8.300 nan 0.000 0.495 125 K N 5.130 125.602 120.400 0.121 0.000 2.414 125 K HA 0.330 4.650 4.320 -0.001 0.000 0.251 125 K C -2.720 174.023 176.600 0.239 0.000 1.037 125 K CA -1.867 54.519 56.287 0.166 0.000 0.980 125 K CB 1.139 33.754 32.500 0.192 0.000 1.280 125 K HN 0.219 nan 8.250 nan 0.000 0.451 126 P HA -0.068 nan 4.420 nan 0.000 0.262 126 P C -0.602 176.850 177.300 0.253 0.000 1.182 126 P CA 0.251 63.530 63.100 0.299 0.000 0.761 126 P CB 0.574 32.388 31.700 0.190 0.000 0.795 127 Q N 1.656 121.614 119.800 0.263 0.000 2.266 127 Q HA 0.235 4.575 4.340 -0.001 0.000 0.261 127 Q C 1.220 177.295 176.000 0.126 0.000 0.985 127 Q CA -0.253 55.652 55.803 0.170 0.000 0.873 127 Q CB 0.967 29.791 28.738 0.144 0.000 1.306 127 Q HN 0.333 nan 8.270 nan 0.000 0.447 128 T N 0.320 114.926 114.554 0.087 0.000 2.821 128 T HA 0.071 4.420 4.350 -0.001 0.000 0.267 128 T C 0.383 175.111 174.700 0.047 0.000 1.046 128 T CA 1.339 63.477 62.100 0.063 0.000 1.139 128 T CB 0.203 69.096 68.868 0.042 0.000 0.871 128 T HN 0.646 nan 8.240 nan 0.000 0.454 129 A N 1.103 123.943 122.820 0.034 0.000 2.515 129 A HA 0.657 4.976 4.320 -0.001 0.000 0.296 129 A C -0.748 176.827 177.584 -0.015 0.000 1.094 129 A CA -0.823 51.219 52.037 0.008 0.000 0.718 129 A CB 0.920 19.919 19.000 -0.002 0.000 1.307 129 A HN 0.090 nan 8.150 nan 0.000 0.408 130 N N 1.073 119.737 118.700 -0.059 0.000 2.739 130 N HA 0.181 4.921 4.740 -0.001 0.000 0.266 130 N C -0.845 174.582 175.510 -0.139 0.000 1.168 130 N CA 0.398 53.362 53.050 -0.144 0.000 1.055 130 N CB -0.415 37.901 38.487 -0.284 0.000 1.393 130 N HN 0.462 nan 8.380 nan 0.000 0.514 131 K N 3.038 123.394 120.400 -0.075 0.000 2.274 131 K HA 0.249 4.569 4.320 -0.001 0.000 0.262 131 K C 0.946 177.528 176.600 -0.030 0.000 0.961 131 K CA -0.826 55.434 56.287 -0.045 0.000 0.833 131 K CB 1.478 33.975 32.500 -0.005 0.000 1.102 131 K HN 0.249 nan 8.250 nan 0.000 0.436 132 M N 1.906 121.486 119.600 -0.034 0.000 2.144 132 M HA -0.177 4.302 4.480 -0.001 0.000 0.260 132 M C 1.694 178.003 176.300 0.014 0.000 1.067 132 M CA 1.937 57.226 55.300 -0.018 0.000 1.095 132 M CB -0.763 31.830 32.600 -0.012 0.000 1.365 132 M HN 0.506 nan 8.290 nan 0.000 0.406 133 R N -0.364 120.165 120.500 0.048 0.000 2.323 133 R HA 0.064 4.404 4.340 -0.001 0.000 0.198 133 R C 1.207 177.566 176.300 0.098 0.000 0.988 133 R CA 0.637 56.789 56.100 0.088 0.000 1.041 133 R CB -1.278 29.153 30.300 0.218 0.000 0.926 133 R HN 0.265 nan 8.270 nan 0.000 0.476 134 N N 2.296 121.046 118.700 0.083 0.000 2.149 134 N HA -0.193 4.546 4.740 -0.001 0.000 0.188 134 N C 1.326 176.964 175.510 0.214 0.000 1.019 134 N CA 1.782 54.903 53.050 0.117 0.000 0.857 134 N CB -0.224 38.331 38.487 0.114 0.000 0.997 134 N HN 0.622 nan 8.380 nan 0.000 0.426 135 R N 0.642 121.255 120.500 0.188 0.000 2.339 135 R HA 0.061 4.401 4.340 -0.001 0.000 0.199 135 R C 1.169 177.633 176.300 0.274 0.000 1.018 135 R CA 0.607 56.858 56.100 0.252 0.000 1.036 135 R CB -0.331 30.031 30.300 0.104 0.000 0.899 135 R HN 0.212 nan 8.270 nan 0.000 0.473 136 L N 1.036 122.351 121.223 0.153 0.000 2.607 136 L HA 0.158 4.497 4.340 -0.001 0.000 0.228 136 L C 0.546 177.506 176.870 0.151 0.000 1.123 136 L CA -0.165 54.727 54.840 0.087 0.000 0.890 136 L CB -0.015 41.891 42.059 -0.254 0.000 1.103 136 L HN 0.229 nan 8.230 nan 0.000 0.468 137 Q N 0.068 119.883 119.800 0.026 0.000 2.500 137 Q HA 0.192 4.532 4.340 -0.001 0.000 0.215 137 Q C -0.229 175.605 176.000 -0.277 0.000 1.062 137 Q CA -0.282 55.386 55.803 -0.224 0.000 0.996 137 Q CB 1.402 29.799 28.738 -0.567 0.000 1.239 137 Q HN -0.047 nan 8.270 nan 0.000 0.578 138 V N 2.391 122.146 119.914 -0.264 0.000 2.304 138 V HA 0.166 4.286 4.120 -0.001 0.000 0.262 138 V C -0.830 175.147 176.094 -0.195 0.000 1.061 138 V CA -0.156 62.080 62.300 -0.107 0.000 0.872 138 V CB -0.687 31.125 31.823 -0.019 0.000 1.077 138 V HN 0.453 nan 8.190 nan 0.000 0.480 139 F N 7.332 127.302 119.950 0.033 0.000 2.445 139 F HA 0.314 4.840 4.527 -0.001 0.000 0.359 139 F C -0.481 175.327 175.800 0.015 0.000 1.101 139 F CA -2.171 55.841 58.000 0.020 0.000 1.177 139 F CB 0.708 39.712 39.000 0.007 0.000 1.110 139 F HN 0.352 nan 8.300 nan 0.000 0.522 140 P HA -0.197 nan 4.420 nan 0.000 0.219 140 P C 0.658 178.017 177.300 0.098 0.000 1.146 140 P CA 1.399 64.556 63.100 0.096 0.000 0.808 140 P CB 0.278 32.019 31.700 0.069 0.000 0.779 141 E N -0.349 119.927 120.200 0.127 0.000 2.409 141 E HA -0.010 4.339 4.350 -0.001 0.000 0.198 141 E C 0.539 177.173 176.600 0.057 0.000 1.024 141 E CA 0.191 56.641 56.400 0.083 0.000 0.861 141 E CB -0.536 29.204 29.700 0.066 0.000 0.788 141 E HN 0.100 nan 8.360 nan 0.000 0.521 142 V N 2.358 122.313 119.914 0.069 0.000 2.415 142 V HA -0.013 4.107 4.120 -0.001 0.000 0.267 142 V C 0.728 176.810 176.094 -0.019 0.000 1.042 142 V CA 0.521 62.831 62.300 0.016 0.000 1.000 142 V CB 0.742 32.593 31.823 0.048 0.000 1.015 142 V HN 0.201 nan 8.190 nan 0.000 0.478 143 E N 2.220 122.360 120.200 -0.101 0.000 2.501 143 E HA 0.098 4.448 4.350 -0.001 0.000 0.201 143 E C 0.552 177.034 176.600 -0.196 0.000 1.016 143 E CA -0.040 56.272 56.400 -0.146 0.000 0.920 143 E CB 0.686 30.268 29.700 -0.197 0.000 1.023 143 E HN 0.822 nan 8.360 nan 0.000 0.474 144 T N -1.970 112.480 114.554 -0.175 0.000 2.918 144 T HA 0.268 4.617 4.350 -0.001 0.000 0.286 144 T C 0.788 175.472 174.700 -0.028 0.000 1.026 144 T CA -0.878 61.150 62.100 -0.121 0.000 1.031 144 T CB 1.601 70.382 68.868 -0.145 0.000 1.046 144 T HN -0.260 nan 8.240 nan 0.000 0.479 145 N N 0.698 119.430 118.700 0.054 0.000 2.309 145 N HA 0.102 4.841 4.740 -0.001 0.000 0.182 145 N C 0.628 176.183 175.510 0.076 0.000 1.018 145 N CA 0.691 53.830 53.050 0.149 0.000 0.876 145 N CB -0.301 38.382 38.487 0.328 0.000 0.972 145 N HN 0.893 nan 8.380 nan 0.000 0.434 146 A N 0.141 122.858 122.820 -0.172 0.000 2.337 146 A HA 0.670 4.990 4.320 -0.001 0.000 0.331 146 A C -0.541 176.831 177.584 -0.353 0.000 1.137 146 A CA -0.456 51.224 52.037 -0.595 0.000 0.807 146 A CB 1.759 20.004 19.000 -1.257 0.000 1.250 146 A HN -0.089 nan 8.150 nan 0.000 0.468 147 V N 1.799 121.409 119.914 -0.507 0.000 2.735 147 V HA 0.480 4.599 4.120 -0.001 0.000 0.310 147 V C -1.145 174.553 176.094 -0.660 0.000 1.061 147 V CA -0.540 61.446 62.300 -0.522 0.000 0.913 147 V CB 1.738 33.151 31.823 -0.682 0.000 1.005 147 V HN 0.840 nan 8.190 nan 0.000 0.428 148 L N 5.796 126.671 121.223 -0.580 0.000 2.298 148 L HA 0.675 5.015 4.340 -0.001 0.000 0.284 148 L C -0.520 176.007 176.870 -0.570 0.000 1.013 148 L CA -0.037 54.284 54.840 -0.865 0.000 0.824 148 L CB 1.129 42.596 42.059 -0.986 0.000 1.221 148 L HN 0.778 nan 8.230 nan 0.000 0.418 149 M N 5.913 125.235 119.600 -0.464 0.000 2.167 149 M HA 0.690 5.170 4.480 -0.001 0.000 0.333 149 M C -1.713 174.471 176.300 -0.194 0.000 1.030 149 M CA -0.432 54.722 55.300 -0.243 0.000 0.963 149 M CB 1.238 33.825 32.600 -0.022 0.000 1.589 149 M HN 0.444 nan 8.290 nan 0.000 0.431 150 V N 3.797 123.587 119.914 -0.206 0.000 2.709 150 V HA 0.412 4.532 4.120 -0.001 0.000 0.308 150 V C -0.691 175.351 176.094 -0.088 0.000 1.062 150 V CA -1.055 61.155 62.300 -0.150 0.000 0.901 150 V CB 2.190 33.848 31.823 -0.275 0.000 1.003 150 V HN 0.729 nan 8.190 nan 0.000 0.425 151 D N 2.683 123.071 120.400 -0.019 0.000 2.362 151 D HA 0.116 4.756 4.640 -0.001 0.000 0.242 151 D C 0.493 176.804 176.300 0.017 0.000 1.132 151 D CA -0.114 53.887 54.000 0.002 0.000 0.907 151 D CB 1.049 41.864 40.800 0.024 0.000 1.195 151 D HN 0.805 nan 8.370 nan 0.000 0.429 152 D N 0.391 120.803 120.400 0.020 0.000 2.652 152 D HA -0.079 4.561 4.640 -0.001 0.000 0.247 152 D C 0.048 176.379 176.300 0.053 0.000 1.232 152 D CA -0.120 53.904 54.000 0.042 0.000 0.863 152 D CB -0.211 40.608 40.800 0.032 0.000 1.023 152 D HN 0.343 nan 8.370 nan 0.000 0.474 153 D N -2.123 118.310 120.400 0.055 0.000 2.523 153 D HA 0.009 4.649 4.640 -0.001 0.000 0.269 153 D C -0.495 175.835 176.300 0.050 0.000 1.374 153 D CA -0.197 53.830 54.000 0.045 0.000 0.820 153 D CB -0.342 40.475 40.800 0.029 0.000 1.211 153 D HN -0.103 nan 8.370 nan 0.000 0.502 154 T N 1.669 116.271 114.554 0.080 0.000 2.792 154 T HA 0.451 4.800 4.350 -0.001 0.000 0.280 154 T C -1.021 173.763 174.700 0.140 0.000 0.990 154 T CA -0.631 61.521 62.100 0.086 0.000 0.960 154 T CB 1.960 70.882 68.868 0.089 0.000 0.939 154 T HN 0.043 nan 8.240 nan 0.000 0.439 155 L N 5.675 126.914 121.223 0.027 0.000 2.301 155 L HA 0.587 4.927 4.340 -0.001 0.000 0.278 155 L C -0.985 175.812 176.870 -0.122 0.000 1.022 155 L CA -1.017 53.753 54.840 -0.116 0.000 0.854 155 L CB -0.192 41.707 42.059 -0.267 0.000 1.226 155 L HN 0.623 nan 8.230 nan 0.000 0.429 156 I N 3.865 124.456 120.570 0.035 0.000 2.331 156 I HA 0.295 4.465 4.170 -0.001 0.000 0.292 156 I C 0.852 177.024 176.117 0.091 0.000 0.998 156 I CA -0.508 60.801 61.300 0.014 0.000 1.267 156 I CB 1.588 39.627 38.000 0.065 0.000 1.386 156 I HN 0.734 nan 8.210 nan 0.000 0.476 157 S N 4.683 120.396 115.700 0.021 0.000 2.573 157 S HA 0.172 4.641 4.470 -0.001 0.000 0.277 157 S C 1.270 176.017 174.600 0.244 0.000 1.346 157 S CA -0.102 58.181 58.200 0.137 0.000 1.034 157 S CB 1.422 64.680 63.200 0.096 0.000 0.879 157 S HN 0.761 nan 8.310 nan 0.000 0.528 158 A N 1.759 124.738 122.820 0.266 0.000 1.972 158 A HA -0.102 4.217 4.320 -0.001 0.000 0.219 158 A C 2.240 179.947 177.584 0.205 0.000 1.169 158 A CA 1.696 53.860 52.037 0.211 0.000 0.635 158 A CB -1.012 18.066 19.000 0.129 0.000 0.810 158 A HN 0.865 nan 8.150 nan 0.000 0.446 159 Q N 0.315 120.225 119.800 0.182 0.000 2.084 159 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 159 Q C 1.612 177.763 176.000 0.252 0.000 0.978 159 Q CA 1.793 57.684 55.803 0.146 0.000 0.844 159 Q CB -0.230 28.622 28.738 0.190 0.000 0.898 159 Q HN 0.646 nan 8.270 nan 0.000 0.426 160 D N -0.092 120.474 120.400 0.277 0.000 2.097 160 D HA -0.116 4.523 4.640 -0.001 0.000 0.197 160 D C 1.929 178.536 176.300 0.510 0.000 0.984 160 D CA 0.937 55.146 54.000 0.349 0.000 0.826 160 D CB -0.059 40.748 40.800 0.011 0.000 0.973 160 D HN 0.230 nan 8.370 nan 0.000 0.460 161 L N 0.685 122.163 121.223 0.426 0.000 2.017 161 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 161 L C 2.707 179.803 176.870 0.377 0.000 1.073 161 L CA 0.720 55.866 54.840 0.510 0.000 0.745 161 L CB -0.610 41.699 42.059 0.416 0.000 0.894 161 L HN -0.075 nan 8.230 nan 0.000 0.432 162 V N -0.233 119.879 119.914 0.329 0.000 2.287 162 V HA -0.332 3.787 4.120 -0.001 0.000 0.248 162 V C 2.286 178.553 176.094 0.288 0.000 1.053 162 V CA 2.157 64.637 62.300 0.300 0.000 1.027 162 V CB -0.615 31.345 31.823 0.228 0.000 0.646 162 V HN 0.345 nan 8.190 nan 0.000 0.447 163 F N 1.441 121.481 119.950 0.151 0.000 2.113 163 F HA -0.097 4.430 4.527 -0.001 0.000 0.297 163 F C 2.272 178.136 175.800 0.107 0.000 1.103 163 F CA 1.374 59.448 58.000 0.122 0.000 1.248 163 F CB -0.765 38.325 39.000 0.149 0.000 0.999 163 F HN 0.069 nan 8.300 nan 0.000 0.475 164 A N -0.076 122.773 122.820 0.048 0.000 1.933 164 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 164 A C 2.164 179.506 177.584 -0.403 0.000 1.175 164 A CA 1.579 53.527 52.037 -0.148 0.000 0.628 164 A CB -1.652 17.486 19.000 0.231 0.000 0.814 164 A HN 0.524 nan 8.150 nan 0.000 0.444 165 F N 2.093 121.582 119.950 -0.769 0.000 2.171 165 F HA -0.167 4.359 4.527 -0.001 0.000 0.300 165 F C 2.651 178.267 175.800 -0.307 0.000 1.090 165 F CA 1.783 59.194 58.000 -0.980 0.000 1.293 165 F CB -0.521 38.012 39.000 -0.778 0.000 1.013 165 F HN 0.310 nan 8.300 nan 0.000 0.486 166 S N 0.073 115.565 115.700 -0.347 0.000 2.447 166 S HA -0.110 4.360 4.470 -0.001 0.000 0.233 166 S C 2.006 176.402 174.600 -0.340 0.000 1.006 166 S CA 1.055 59.050 58.200 -0.343 0.000 0.957 166 S CB -0.789 62.330 63.200 -0.134 0.000 0.773 166 S HN 0.330 nan 8.310 nan 0.000 0.507 167 I N 0.162 120.514 120.570 -0.363 0.000 2.333 167 I HA 0.055 4.224 4.170 -0.001 0.000 0.246 167 I C 2.191 178.281 176.117 -0.045 0.000 1.106 167 I CA 0.542 61.714 61.300 -0.214 0.000 1.411 167 I CB -1.453 36.375 38.000 -0.287 0.000 1.082 167 I HN 0.491 nan 8.210 nan 0.000 0.420 168 W N 2.597 123.748 121.300 -0.249 0.000 2.338 168 W HA -0.243 4.416 4.660 -0.001 0.000 0.304 168 W C 2.526 178.928 176.519 -0.195 0.000 1.212 168 W CA 1.601 58.865 57.345 -0.135 0.000 1.264 168 W CB -0.329 29.035 29.460 -0.162 0.000 1.142 168 W HN 0.180 nan 8.180 nan 0.000 0.512 169 Q N -0.347 119.232 119.800 -0.368 0.000 2.297 169 Q HA -0.258 4.082 4.340 -0.001 0.000 0.208 169 Q C 1.967 177.620 176.000 -0.579 0.000 0.981 169 Q CA 1.679 57.154 55.803 -0.547 0.000 0.876 169 Q CB -0.322 28.162 28.738 -0.423 0.000 0.921 169 Q HN 0.564 nan 8.270 nan 0.000 0.446 170 Q N -1.073 118.385 119.800 -0.570 0.000 2.408 170 Q HA 0.060 4.399 4.340 -0.001 0.000 0.205 170 Q C -0.373 174.943 176.000 -1.140 0.000 0.919 170 Q CA 0.261 55.585 55.803 -0.797 0.000 0.932 170 Q CB 0.708 28.935 28.738 -0.852 0.000 1.058 170 Q HN 0.239 nan 8.270 nan 0.000 0.517 171 F N 0.007 119.723 119.950 -0.391 0.000 2.577 171 F HA 0.257 4.783 4.527 -0.001 0.000 0.359 171 F C -1.976 173.501 175.800 -0.538 0.000 1.535 171 F CA -1.823 55.983 58.000 -0.323 0.000 1.093 171 F CB 1.229 40.123 39.000 -0.176 0.000 1.613 171 F HN -0.096 nan 8.300 nan 0.000 0.558 172 P HA -0.150 nan 4.420 nan 0.000 0.228 172 P C 0.567 177.725 177.300 -0.237 0.000 1.151 172 P CA 1.398 63.798 63.100 -1.167 0.000 0.770 172 P CB 0.209 31.239 31.700 -1.117 0.000 0.786 173 D N -2.027 118.365 120.400 -0.015 0.000 2.369 173 D HA 0.039 4.679 4.640 -0.001 0.000 0.211 173 D C 0.555 177.088 176.300 0.388 0.000 1.077 173 D CA 0.060 54.205 54.000 0.241 0.000 0.842 173 D CB -0.062 40.858 40.800 0.200 0.000 0.947 173 D HN 0.223 nan 8.370 nan 0.000 0.509 174 Q N -0.171 119.804 119.800 0.293 0.000 2.359 174 Q HA 0.562 4.902 4.340 -0.001 0.000 0.275 174 Q C -0.457 175.745 176.000 0.337 0.000 1.082 174 Q CA -0.980 54.968 55.803 0.243 0.000 0.849 174 Q CB 2.771 31.587 28.738 0.131 0.000 1.377 174 Q HN 0.063 nan 8.270 nan 0.000 0.452 175 I N 2.361 123.066 120.570 0.226 0.000 2.301 175 I HA 0.154 4.323 4.170 -0.001 0.000 0.292 175 I C -0.529 175.723 176.117 0.224 0.000 1.046 175 I CA -0.383 61.077 61.300 0.268 0.000 1.282 175 I CB 0.452 38.516 38.000 0.108 0.000 1.409 175 I HN 0.290 nan 8.210 nan 0.000 0.484 176 I N 6.290 127.043 120.570 0.306 0.000 2.297 176 I HA 0.525 4.695 4.170 -0.001 0.000 0.291 176 I C 0.666 176.803 176.117 0.033 0.000 1.033 176 I CA 0.023 61.419 61.300 0.161 0.000 1.253 176 I CB 0.350 38.484 38.000 0.223 0.000 1.396 176 I HN 0.634 nan 8.210 nan 0.000 0.476 177 G N 4.314 113.041 108.800 -0.122 0.000 2.708 177 G HA2 0.583 4.542 3.960 -0.001 0.000 0.289 177 G HA3 0.583 4.542 3.960 -0.001 0.000 0.289 177 G C -0.602 174.097 174.900 -0.335 0.000 1.416 177 G CA -0.407 44.523 45.100 -0.284 0.000 0.829 177 G HN 0.261 nan 8.290 nan 0.000 0.480 178 F N -0.628 119.459 119.950 0.229 0.000 2.749 178 F HA 0.306 4.833 4.527 -0.001 0.000 0.300 178 F C 0.838 176.811 175.800 0.290 0.000 1.103 178 F CA -0.203 57.984 58.000 0.311 0.000 1.342 178 F CB 0.883 40.011 39.000 0.214 0.000 1.098 178 F HN 0.059 nan 8.300 nan 0.000 0.586 179 V N 3.588 123.636 119.914 0.223 0.000 2.325 179 V HA 0.330 4.449 4.120 -0.001 0.000 0.280 179 V C -2.414 173.595 176.094 -0.142 0.000 1.016 179 V CA -1.761 60.561 62.300 0.037 0.000 0.818 179 V CB 1.164 33.043 31.823 0.094 0.000 1.019 179 V HN -0.142 nan 8.190 nan 0.000 0.434 180 P HA 0.614 nan 4.420 nan 0.000 0.294 180 P C -0.889 176.264 177.300 -0.246 0.000 1.294 180 P CA -0.556 62.227 63.100 -0.527 0.000 0.827 180 P CB 2.155 33.128 31.700 -1.210 0.000 0.992 181 R N 1.833 122.285 120.500 -0.080 0.000 2.831 181 R HA 0.598 4.937 4.340 -0.001 0.000 0.266 181 R C 0.046 176.357 176.300 0.019 0.000 1.051 181 R CA -0.700 55.358 56.100 -0.070 0.000 0.943 181 R CB 2.275 32.521 30.300 -0.090 0.000 1.228 181 R HN 0.642 nan 8.270 nan 0.000 0.467 182 K N -0.598 119.755 120.400 -0.078 0.000 2.466 182 K HA 0.503 4.822 4.320 -0.001 0.000 0.277 182 K C -0.975 175.658 176.600 0.055 0.000 1.039 182 K CA -0.952 55.377 56.287 0.070 0.000 0.904 182 K CB 1.820 34.385 32.500 0.109 0.000 1.506 182 K HN 0.671 nan 8.250 nan 0.000 0.441 183 H N -0.922 118.215 119.070 0.111 0.000 2.622 183 H HA 0.709 5.265 4.556 -0.001 0.000 0.363 183 H C -0.701 174.779 175.328 0.254 0.000 1.151 183 H CA -0.852 55.283 56.048 0.146 0.000 1.184 183 H CB 1.711 31.526 29.762 0.087 0.000 1.643 183 H HN 0.626 nan 8.280 nan 0.000 0.531 184 V N -0.449 119.584 119.914 0.199 0.000 3.141 184 V HA 0.749 4.869 4.120 -0.001 0.000 0.312 184 V C -0.402 175.843 176.094 0.252 0.000 1.157 184 V CA -0.898 61.482 62.300 0.135 0.000 1.041 184 V CB 1.716 33.568 31.823 0.047 0.000 1.071 184 V HN 0.855 nan 8.190 nan 0.000 0.441 185 S N 0.041 115.829 115.700 0.146 0.000 2.720 185 S HA 0.565 5.035 4.470 -0.001 0.000 0.278 185 S C 0.316 174.909 174.600 -0.012 0.000 1.172 185 S CA 0.219 58.440 58.200 0.036 0.000 1.019 185 S CB 1.453 64.622 63.200 -0.051 0.000 1.049 185 S HN 1.414 nan 8.310 nan 0.000 0.483 186 T N 0.051 114.588 114.554 -0.028 0.000 3.001 186 T HA 0.329 4.678 4.350 -0.001 0.000 0.251 186 T C 0.558 175.233 174.700 -0.042 0.000 1.040 186 T CA -0.071 62.013 62.100 -0.027 0.000 0.985 186 T CB 0.301 69.160 68.868 -0.015 0.000 1.011 186 T HN 0.454 nan 8.240 nan 0.000 0.509 187 S N 1.299 116.957 115.700 -0.070 0.000 2.707 187 S HA 0.498 4.967 4.470 -0.001 0.000 0.303 187 S C -0.353 174.174 174.600 -0.120 0.000 1.132 187 S CA -0.543 57.613 58.200 -0.073 0.000 1.046 187 S CB 0.972 64.138 63.200 -0.055 0.000 1.004 187 S HN 0.334 nan 8.310 nan 0.000 0.483 188 S N 3.487 119.132 115.700 -0.092 0.000 3.545 188 S HA 0.217 4.687 4.470 -0.001 0.000 0.421 188 S C 1.586 176.100 174.600 -0.142 0.000 1.160 188 S CA 1.176 59.316 58.200 -0.099 0.000 1.002 188 S CB -0.426 62.744 63.200 -0.049 0.000 0.703 188 S HN 1.764 nan 8.310 nan 0.000 0.505 189 G N 3.002 111.664 108.800 -0.230 0.000 2.212 189 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.266 189 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.266 189 G C 0.107 174.782 174.900 -0.374 0.000 0.978 189 G CA 0.232 45.189 45.100 -0.237 0.000 0.632 189 G HN 0.696 nan 8.290 nan 0.000 0.537 190 I N 0.975 121.300 120.570 -0.409 0.000 2.330 190 I HA 0.485 4.655 4.170 -0.001 0.000 0.289 190 I C -0.050 175.861 176.117 -0.343 0.000 1.001 190 I CA -1.077 60.066 61.300 -0.261 0.000 1.193 190 I CB 0.792 38.733 38.000 -0.097 0.000 1.345 190 I HN 0.020 nan 8.210 nan 0.000 0.461 191 Y N 3.781 124.143 120.300 0.104 0.000 2.453 191 Y HA 0.538 5.088 4.550 -0.001 0.000 0.326 191 Y C 0.585 176.571 175.900 0.144 0.000 1.186 191 Y CA -0.543 57.644 58.100 0.146 0.000 1.200 191 Y CB 1.737 40.310 38.460 0.187 0.000 1.247 191 Y HN 0.416 nan 8.280 nan 0.000 0.482 192 S N 0.697 116.599 115.700 0.338 0.000 2.548 192 S HA 0.457 4.927 4.470 -0.001 0.000 0.286 192 S C -1.908 172.871 174.600 0.299 0.000 1.098 192 S CA -0.580 57.774 58.200 0.256 0.000 0.930 192 S CB 0.644 63.942 63.200 0.163 0.000 1.070 192 S HN 0.513 nan 8.310 nan 0.000 0.480 193 Y N 2.282 122.671 120.300 0.148 0.000 2.361 193 Y HA 0.711 5.260 4.550 -0.001 0.000 0.332 193 Y C 0.319 176.282 175.900 0.105 0.000 1.101 193 Y CA 0.632 58.813 58.100 0.135 0.000 1.137 193 Y CB 1.143 39.662 38.460 0.098 0.000 1.207 193 Y HN 0.882 nan 8.280 nan 0.000 0.463 194 G N 1.880 110.331 108.800 -0.582 0.000 2.427 194 G HA2 0.464 4.424 3.960 -0.001 0.000 0.306 194 G HA3 0.464 4.424 3.960 -0.001 0.000 0.306 194 G C -1.146 173.552 174.900 -0.337 0.000 1.280 194 G CA -0.287 44.608 45.100 -0.342 0.000 0.837 194 G HN 1.079 nan 8.290 nan 0.000 0.482 195 G N -1.407 107.332 108.800 -0.103 0.000 3.264 195 G HA2 0.550 4.509 3.960 -0.001 0.000 0.168 195 G HA3 0.550 4.509 3.960 -0.001 0.000 0.168 195 G C 0.800 175.766 174.900 0.109 0.000 1.145 195 G CA 0.365 45.471 45.100 0.009 0.000 0.855 195 G HN 1.238 nan 8.290 nan 0.000 0.629 196 F N 0.691 120.607 119.950 -0.056 0.000 2.771 196 F HA 0.193 4.720 4.527 -0.001 0.000 0.299 196 F C 1.717 177.501 175.800 -0.026 0.000 1.177 196 F CA 0.931 58.909 58.000 -0.037 0.000 1.450 196 F CB 0.107 39.093 39.000 -0.024 0.000 1.114 196 F HN 0.253 nan 8.300 nan 0.000 0.587 197 E N 1.652 121.619 120.200 -0.388 0.000 2.427 197 E HA 0.118 4.468 4.350 -0.001 0.000 0.196 197 E C 0.292 176.758 176.600 -0.224 0.000 1.028 197 E CA 0.388 56.518 56.400 -0.449 0.000 0.864 197 E CB -0.247 29.294 29.700 -0.264 0.000 0.813 197 E HN 0.474 nan 8.360 nan 0.000 0.514 198 L N 1.313 122.456 121.223 -0.134 0.000 2.322 198 L HA 0.313 4.652 4.340 -0.001 0.000 0.279 198 L C 0.253 177.073 176.870 -0.083 0.000 1.036 198 L CA -1.372 53.417 54.840 -0.086 0.000 0.807 198 L CB 1.223 43.251 42.059 -0.052 0.000 1.226 198 L HN -0.054 nan 8.230 nan 0.000 0.433 199 Q N 1.288 121.043 119.800 -0.076 0.000 2.369 199 Q HA -0.022 4.318 4.340 -0.001 0.000 0.295 199 Q C 0.048 175.993 176.000 -0.092 0.000 1.075 199 Q CA 0.573 56.331 55.803 -0.075 0.000 0.941 199 Q CB 0.730 29.429 28.738 -0.065 0.000 1.260 199 Q HN 0.587 nan 8.270 nan 0.000 0.417 200 T N 4.170 118.665 114.554 -0.098 0.000 2.940 200 T HA 0.169 4.519 4.350 -0.001 0.000 0.309 200 T C -1.851 172.726 174.700 -0.206 0.000 1.056 200 T CA -1.117 60.893 62.100 -0.149 0.000 1.137 200 T CB 0.377 69.170 68.868 -0.125 0.000 0.976 200 T HN 0.610 nan 8.240 nan 0.000 0.547 201 P HA 0.242 nan 4.420 nan 0.000 0.214 201 P C 0.904 177.965 177.300 -0.398 0.000 1.144 201 P CA 0.013 62.866 63.100 -0.412 0.000 0.884 201 P CB -0.438 30.803 31.700 -0.765 0.000 0.784 202 G N 1.437 109.899 108.800 -0.563 0.000 3.076 202 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.248 202 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.248 202 G C -1.427 173.368 174.900 -0.175 0.000 1.258 202 G CA -0.302 44.589 45.100 -0.348 0.000 0.895 202 G HN 0.092 nan 8.290 nan 0.000 0.618 203 P HA -0.082 nan 4.420 nan 0.000 0.203 203 P C 1.637 178.900 177.300 -0.062 0.000 1.002 203 P CA 1.962 65.022 63.100 -0.065 0.000 0.964 203 P CB -0.225 31.448 31.700 -0.045 0.000 0.727 204 G N -1.427 107.342 108.800 -0.052 0.000 3.411 204 G HA2 0.126 4.086 3.960 -0.001 0.000 0.186 204 G HA3 0.126 4.086 3.960 -0.001 0.000 0.186 204 G C 0.191 175.065 174.900 -0.043 0.000 1.766 204 G CA 0.069 45.144 45.100 -0.041 0.000 0.971 204 G HN 0.444 nan 8.290 nan 0.000 0.590 205 N N 0.167 118.850 118.700 -0.028 0.000 2.285 205 N HA 0.433 5.173 4.740 -0.001 0.000 0.262 205 N C 0.836 176.335 175.510 -0.018 0.000 1.299 205 N CA 0.757 53.795 53.050 -0.019 0.000 0.930 205 N CB -0.678 37.806 38.487 -0.006 0.000 1.157 205 N HN 1.565 nan 8.380 nan 0.000 0.532 206 G N -1.186 107.614 108.800 -0.000 0.000 2.641 206 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.254 206 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.254 206 G C -0.896 174.005 174.900 0.001 0.000 1.315 206 G CA 0.556 45.665 45.100 0.015 0.000 0.907 206 G HN 1.016 nan 8.290 nan 0.000 0.572 207 D N -1.271 119.140 120.400 0.018 0.000 2.687 207 D HA 0.697 5.336 4.640 -0.001 0.000 0.264 207 D C -0.254 176.031 176.300 -0.026 0.000 1.091 207 D CA -0.317 53.683 54.000 -0.001 0.000 1.123 207 D CB 1.323 42.161 40.800 0.063 0.000 1.407 207 D HN 0.488 nan 8.370 nan 0.000 0.591 208 Q N -0.285 119.484 119.800 -0.050 0.000 2.462 208 Q HA 0.355 4.694 4.340 -0.001 0.000 0.285 208 Q C -1.305 174.730 176.000 0.059 0.000 1.035 208 Q CA -0.794 54.959 55.803 -0.084 0.000 0.799 208 Q CB 2.300 30.873 28.738 -0.275 0.000 1.452 208 Q HN 0.619 nan 8.270 nan 0.000 0.404 209 Y N -2.207 118.149 120.300 0.093 0.000 2.545 209 Y HA 0.680 5.229 4.550 -0.001 0.000 0.348 209 Y C 0.300 176.292 175.900 0.153 0.000 1.002 209 Y CA -0.909 57.239 58.100 0.079 0.000 1.039 209 Y CB 1.541 39.983 38.460 -0.031 0.000 1.271 209 Y HN 0.553 nan 8.280 nan 0.000 0.467 210 S N 0.913 116.766 115.700 0.255 0.000 2.733 210 S HA 0.497 4.966 4.470 -0.001 0.000 0.247 210 S C -0.257 174.413 174.600 0.116 0.000 1.043 210 S CA -0.233 58.017 58.200 0.084 0.000 1.066 210 S CB -0.031 63.176 63.200 0.012 0.000 1.045 210 S HN 0.687 nan 8.310 nan 0.000 0.586 211 M N 1.178 120.910 119.600 0.220 0.000 2.531 211 M HA 0.553 5.032 4.480 -0.001 0.000 0.286 211 M C -1.890 174.483 176.300 0.123 0.000 1.232 211 M CA -0.635 54.755 55.300 0.148 0.000 0.877 211 M CB 2.808 35.495 32.600 0.146 0.000 1.726 211 M HN -0.120 nan 8.290 nan 0.000 0.463 212 V N 3.209 123.162 119.914 0.065 0.000 2.482 212 V HA 0.421 4.541 4.120 -0.001 0.000 0.295 212 V C -0.297 175.816 176.094 0.033 0.000 1.026 212 V CA -0.769 61.537 62.300 0.009 0.000 0.856 212 V CB 1.843 33.674 31.823 0.014 0.000 1.001 212 V HN 0.696 nan 8.190 nan 0.000 0.424 213 L N 5.587 126.839 121.223 0.048 0.000 2.490 213 L HA 0.241 4.581 4.340 -0.001 0.000 0.274 213 L C 1.789 178.692 176.870 0.056 0.000 1.201 213 L CA 0.065 54.942 54.840 0.063 0.000 0.869 213 L CB 0.511 42.625 42.059 0.092 0.000 1.123 213 L HN 0.777 nan 8.230 nan 0.000 0.484 214 I N -0.531 120.056 120.570 0.030 0.000 3.001 214 I HA 0.004 4.174 4.170 -0.001 0.000 0.268 214 I C 1.756 177.925 176.117 0.086 0.000 1.267 214 I CA 1.052 62.386 61.300 0.057 0.000 1.472 214 I CB -0.401 37.579 38.000 -0.033 0.000 1.089 214 I HN 0.727 nan 8.210 nan 0.000 0.468 215 G N 1.433 110.270 108.800 0.061 0.000 2.882 215 G HA2 0.331 4.291 3.960 -0.001 0.000 0.206 215 G HA3 0.331 4.291 3.960 -0.001 0.000 0.206 215 G C 0.657 175.590 174.900 0.055 0.000 1.155 215 G CA 0.463 45.592 45.100 0.049 0.000 0.800 215 G HN 0.663 nan 8.290 nan 0.000 0.524 216 A N 0.020 122.891 122.820 0.084 0.000 3.208 216 A HA 0.603 4.923 4.320 -0.001 0.000 0.252 216 A C -0.056 177.615 177.584 0.145 0.000 1.225 216 A CA 0.276 52.402 52.037 0.149 0.000 0.980 216 A CB -0.185 18.974 19.000 0.265 0.000 1.414 216 A HN 1.028 nan 8.150 nan 0.000 0.721 217 S N -0.784 114.913 115.700 -0.006 0.000 2.643 217 S HA 0.887 5.356 4.470 -0.001 0.000 0.270 217 S C -1.185 173.276 174.600 -0.231 0.000 1.166 217 S CA -0.715 57.469 58.200 -0.025 0.000 0.815 217 S CB 1.182 64.459 63.200 0.129 0.000 1.139 217 S HN 0.525 nan 8.310 nan 0.000 0.472 218 F N 1.866 121.808 119.950 -0.014 0.000 2.482 218 F HA 0.807 5.333 4.527 -0.001 0.000 0.331 218 F C -0.350 175.482 175.800 0.053 0.000 1.115 218 F CA -0.598 57.291 58.000 -0.185 0.000 0.955 218 F CB 1.782 40.666 39.000 -0.193 0.000 1.136 218 F HN 0.758 nan 8.300 nan 0.000 0.452 219 F N 0.539 120.508 119.950 0.032 0.000 2.686 219 F HA 0.463 4.990 4.527 -0.001 0.000 0.311 219 F C -0.986 174.993 175.800 0.299 0.000 1.128 219 F CA -1.448 56.742 58.000 0.317 0.000 0.946 219 F CB 0.858 40.028 39.000 0.283 0.000 1.336 219 F HN 0.276 nan 8.300 nan 0.000 0.457 220 N N 1.079 120.319 118.700 0.900 0.000 2.483 220 N HA 0.026 4.765 4.740 -0.001 0.000 0.264 220 N C 1.114 176.842 175.510 0.363 0.000 1.197 220 N CA 0.895 54.272 53.050 0.545 0.000 0.927 220 N CB 1.596 40.231 38.487 0.246 0.000 1.065 220 N HN 0.869 nan 8.380 nan 0.000 0.461 221 S N 3.519 119.310 115.700 0.152 0.000 2.442 221 S HA -0.092 4.378 4.470 -0.001 0.000 0.236 221 S C 1.319 176.013 174.600 0.156 0.000 1.007 221 S CA 0.853 59.128 58.200 0.125 0.000 0.965 221 S CB -0.015 63.212 63.200 0.044 0.000 0.773 221 S HN 0.612 nan 8.310 nan 0.000 0.504 222 K N -0.149 120.285 120.400 0.057 0.000 2.362 222 K HA -0.001 4.319 4.320 -0.001 0.000 0.200 222 K C 1.098 177.718 176.600 0.034 0.000 1.046 222 K CA 0.936 57.216 56.287 -0.011 0.000 0.952 222 K CB -0.278 32.143 32.500 -0.131 0.000 0.753 222 K HN 0.435 nan 8.250 nan 0.000 0.466 223 Y N 0.766 121.179 120.300 0.188 0.000 2.509 223 Y HA -0.043 4.507 4.550 -0.001 0.000 0.293 223 Y C 1.717 177.736 175.900 0.199 0.000 1.133 223 Y CA 0.437 58.626 58.100 0.148 0.000 1.283 223 Y CB -0.196 38.338 38.460 0.124 0.000 1.001 223 Y HN -0.005 nan 8.280 nan 0.000 0.555 224 L N -0.856 120.600 121.223 0.388 0.000 2.131 224 L HA -0.124 4.216 4.340 -0.001 0.000 0.206 224 L C 2.082 179.129 176.870 0.294 0.000 1.087 224 L CA 1.148 56.190 54.840 0.336 0.000 0.767 224 L CB -0.358 41.878 42.059 0.295 0.000 0.917 224 L HN 0.186 nan 8.230 nan 0.000 0.441 225 E N 0.254 120.582 120.200 0.213 0.000 2.028 225 E HA -0.251 4.098 4.350 -0.001 0.000 0.191 225 E C 2.088 178.796 176.600 0.181 0.000 0.988 225 E CA 0.966 57.459 56.400 0.155 0.000 0.799 225 E CB -0.192 29.570 29.700 0.103 0.000 0.755 225 E HN 0.165 nan 8.360 nan 0.000 0.447 226 L N 0.900 122.243 121.223 0.201 0.000 2.081 226 L HA -0.205 4.135 4.340 -0.001 0.000 0.212 226 L C 2.081 179.098 176.870 0.244 0.000 1.080 226 L CA 1.547 56.513 54.840 0.209 0.000 0.754 226 L CB -0.589 41.616 42.059 0.243 0.000 0.893 226 L HN 0.103 nan 8.230 nan 0.000 0.433 227 F N -0.099 119.940 119.950 0.148 0.000 2.134 227 F HA -0.231 4.296 4.527 -0.001 0.000 0.299 227 F C 2.387 178.320 175.800 0.222 0.000 1.097 227 F CA 1.637 59.724 58.000 0.145 0.000 1.264 227 F CB -0.366 38.709 39.000 0.126 0.000 1.001 227 F HN 0.194 nan 8.300 nan 0.000 0.479 228 Q N 0.806 120.685 119.800 0.132 0.000 2.234 228 Q HA -0.168 4.172 4.340 -0.001 0.000 0.206 228 Q C 1.690 177.725 176.000 0.059 0.000 0.980 228 Q CA 1.476 57.284 55.803 0.009 0.000 0.869 228 Q CB -0.581 28.175 28.738 0.031 0.000 0.912 228 Q HN 0.512 nan 8.270 nan 0.000 0.436 229 K N 0.504 120.945 120.400 0.069 0.000 2.458 229 K HA 0.067 4.386 4.320 -0.001 0.000 0.194 229 K C 0.316 176.936 176.600 0.033 0.000 1.024 229 K CA -0.068 56.257 56.287 0.064 0.000 1.108 229 K CB 0.387 32.929 32.500 0.070 0.000 0.846 229 K HN 0.124 nan 8.250 nan 0.000 0.518 230 Q N 0.977 120.746 119.800 -0.051 0.000 2.368 230 Q HA 0.203 4.543 4.340 -0.001 0.000 0.237 230 Q C -2.339 173.502 176.000 -0.264 0.000 0.987 230 Q CA -2.358 53.343 55.803 -0.169 0.000 0.896 230 Q CB -0.149 28.399 28.738 -0.316 0.000 1.241 230 Q HN -0.042 nan 8.270 nan 0.000 0.485 231 P HA -0.082 nan 4.420 nan 0.000 0.266 231 P C -0.056 177.074 177.300 -0.284 0.000 1.186 231 P CA 0.485 63.447 63.100 -0.229 0.000 0.767 231 P CB 0.502 32.033 31.700 -0.282 0.000 0.820 232 A N 3.758 126.501 122.820 -0.129 0.000 1.978 232 A HA -0.195 4.124 4.320 -0.001 0.000 0.220 232 A C 2.115 179.631 177.584 -0.114 0.000 1.170 232 A CA 2.095 54.103 52.037 -0.048 0.000 0.636 232 A CB -1.511 17.478 19.000 -0.017 0.000 0.810 232 A HN 0.575 nan 8.150 nan 0.000 0.448 233 A N -0.649 122.068 122.820 -0.171 0.000 1.972 233 A HA 0.035 4.355 4.320 -0.001 0.000 0.219 233 A C 2.186 179.633 177.584 -0.229 0.000 1.169 233 A CA 1.701 53.631 52.037 -0.179 0.000 0.635 233 A CB -0.708 18.172 19.000 -0.200 0.000 0.810 233 A HN 0.372 nan 8.150 nan 0.000 0.446 234 V N -0.376 119.331 119.914 -0.345 0.000 2.307 234 V HA -0.213 3.907 4.120 -0.001 0.000 0.245 234 V C 2.431 178.361 176.094 -0.274 0.000 1.045 234 V CA 1.977 64.053 62.300 -0.373 0.000 1.024 234 V CB -1.017 30.510 31.823 -0.494 0.000 0.651 234 V HN 0.651 nan 8.190 nan 0.000 0.449 235 H N 0.489 119.458 119.070 -0.169 0.000 2.353 235 H HA -0.056 4.499 4.556 -0.001 0.000 0.300 235 H C 2.416 177.701 175.328 -0.070 0.000 1.090 235 H CA 1.673 57.643 56.048 -0.130 0.000 1.327 235 H CB -0.681 28.987 29.762 -0.157 0.000 1.383 235 H HN 0.449 nan 8.280 nan 0.000 0.508 236 A N 1.463 124.303 122.820 0.033 0.000 1.892 236 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 236 A C 2.560 180.144 177.584 0.000 0.000 1.188 236 A CA 1.696 53.737 52.037 0.007 0.000 0.631 236 A CB -0.931 18.056 19.000 -0.022 0.000 0.822 236 A HN 0.309 nan 8.150 nan 0.000 0.447 237 L N -0.052 121.149 121.223 -0.036 0.000 2.042 237 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 237 L C 2.155 179.031 176.870 0.011 0.000 1.076 237 L CA 1.775 56.598 54.840 -0.029 0.000 0.749 237 L CB -0.429 41.565 42.059 -0.108 0.000 0.893 237 L HN 0.381 nan 8.230 nan 0.000 0.432 238 I N -0.118 120.467 120.570 0.025 0.000 2.179 238 I HA -0.269 3.900 4.170 -0.001 0.000 0.242 238 I C 2.194 178.344 176.117 0.056 0.000 1.088 238 I CA 1.476 62.815 61.300 0.065 0.000 1.357 238 I CB -1.463 36.629 38.000 0.154 0.000 1.051 238 I HN 0.345 nan 8.210 nan 0.000 0.409 239 D N 0.474 120.906 120.400 0.054 0.000 2.117 239 D HA -0.199 4.441 4.640 -0.001 0.000 0.198 239 D C 2.026 178.338 176.300 0.020 0.000 0.982 239 D CA 0.962 54.982 54.000 0.033 0.000 0.828 239 D CB -0.189 40.627 40.800 0.026 0.000 0.967 239 D HN 0.454 nan 8.370 nan 0.000 0.464 240 E N 0.363 120.578 120.200 0.026 0.000 2.033 240 E HA -0.206 4.144 4.350 -0.001 0.000 0.199 240 E C 1.839 178.454 176.600 0.024 0.000 1.011 240 E CA 2.296 58.712 56.400 0.027 0.000 0.815 240 E CB 0.047 29.777 29.700 0.050 0.000 0.755 240 E HN 0.344 nan 8.360 nan 0.000 0.451 241 T N -2.346 112.233 114.554 0.043 0.000 3.067 241 T HA -0.012 4.338 4.350 -0.001 0.000 0.257 241 T C 0.757 175.467 174.700 0.017 0.000 1.105 241 T CA 0.305 62.424 62.100 0.032 0.000 1.104 241 T CB 0.296 69.206 68.868 0.069 0.000 0.925 241 T HN 0.125 nan 8.240 nan 0.000 0.498 242 Q N 1.412 121.221 119.800 0.015 0.000 2.453 242 Q HA -0.158 4.182 4.340 -0.001 0.000 0.294 242 Q C -0.371 175.637 176.000 0.015 0.000 1.295 242 Q CA 0.918 56.723 55.803 0.003 0.000 0.853 242 Q CB -1.849 26.876 28.738 -0.021 0.000 1.193 242 Q HN 0.786 nan 8.270 nan 0.000 0.461 243 N N -1.983 116.729 118.700 0.020 0.000 3.179 243 N HA 0.233 4.972 4.740 -0.001 0.000 0.250 243 N C -0.083 175.421 175.510 -0.010 0.000 1.507 243 N CA 0.358 53.417 53.050 0.014 0.000 0.883 243 N CB 0.397 38.887 38.487 0.005 0.000 1.435 243 N HN 0.110 nan 8.380 nan 0.000 0.532 244 c N 0.036 118.607 118.600 -0.048 0.000 4.473 244 c HA -0.143 4.426 4.570 -0.001 0.000 0.272 244 c C 1.525 175.594 174.090 -0.035 0.000 1.434 244 c CA 0.739 57.028 56.329 -0.067 0.000 1.761 244 c CB -2.445 40.022 42.510 -0.073 0.000 1.564 244 c HN 0.861 nan 8.230 nan 0.000 0.725 245 D N 2.135 122.523 120.400 -0.019 0.000 2.117 245 D HA -0.156 4.483 4.640 -0.001 0.000 0.197 245 D C 1.291 177.538 176.300 -0.088 0.000 0.987 245 D CA 2.057 56.038 54.000 -0.032 0.000 0.829 245 D CB -0.545 40.220 40.800 -0.060 0.000 0.961 245 D HN 0.715 nan 8.370 nan 0.000 0.460 246 D N 1.210 121.568 120.400 -0.069 0.000 2.183 246 D HA -0.103 4.537 4.640 -0.001 0.000 0.203 246 D C 2.369 178.654 176.300 -0.024 0.000 0.969 246 D CA 0.244 54.201 54.000 -0.071 0.000 0.842 246 D CB -0.770 40.013 40.800 -0.027 0.000 0.957 246 D HN 0.343 nan 8.370 nan 0.000 0.484 247 I N 0.980 121.550 120.570 0.001 0.000 2.226 247 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 247 I C 2.578 178.738 176.117 0.071 0.000 1.100 247 I CA 1.108 62.443 61.300 0.058 0.000 1.374 247 I CB -0.321 37.680 38.000 0.002 0.000 1.057 247 I HN 0.042 nan 8.210 nan 0.000 0.413 248 A N 0.775 123.598 122.820 0.005 0.000 1.877 248 A HA -0.203 4.117 4.320 -0.001 0.000 0.216 248 A C 2.349 179.995 177.584 0.104 0.000 1.186 248 A CA 1.409 53.480 52.037 0.058 0.000 0.620 248 A CB -0.462 18.629 19.000 0.151 0.000 0.822 248 A HN 0.261 nan 8.150 nan 0.000 0.443 249 M N 0.242 119.829 119.600 -0.021 0.000 2.213 249 M HA -0.116 4.363 4.480 -0.001 0.000 0.263 249 M C 1.680 177.889 176.300 -0.152 0.000 1.062 249 M CA 1.095 56.305 55.300 -0.150 0.000 1.105 249 M CB -1.451 30.930 32.600 -0.364 0.000 1.385 249 M HN 0.486 nan 8.290 nan 0.000 0.417 250 N N -0.481 118.184 118.700 -0.058 0.000 2.171 250 N HA -0.088 4.651 4.740 -0.001 0.000 0.184 250 N C 1.714 177.201 175.510 -0.040 0.000 1.021 250 N CA 1.050 54.065 53.050 -0.059 0.000 0.854 250 N CB -0.146 38.344 38.487 0.005 0.000 0.994 250 N HN 0.184 nan 8.380 nan 0.000 0.426 251 F N 2.117 121.966 119.950 -0.168 0.000 2.095 251 F HA -0.124 4.403 4.527 -0.001 0.000 0.298 251 F C 2.487 178.118 175.800 -0.281 0.000 1.104 251 F CA 0.811 58.669 58.000 -0.238 0.000 1.232 251 F CB -0.762 38.117 39.000 -0.202 0.000 0.987 251 F HN -0.021 nan 8.300 nan 0.000 0.475 252 L N -0.607 120.624 121.223 0.014 0.000 1.989 252 L HA -0.233 4.107 4.340 -0.001 0.000 0.211 252 L C 2.213 179.023 176.870 -0.100 0.000 1.071 252 L CA 1.379 56.198 54.840 -0.034 0.000 0.749 252 L CB -0.543 41.554 42.059 0.063 0.000 0.890 252 L HN -0.040 nan 8.230 nan 0.000 0.431 253 V N -0.490 119.279 119.914 -0.241 0.000 2.295 253 V HA -0.306 3.813 4.120 -0.001 0.000 0.246 253 V C 2.677 178.702 176.094 -0.114 0.000 1.049 253 V CA 2.379 64.469 62.300 -0.350 0.000 1.024 253 V CB -0.847 30.645 31.823 -0.551 0.000 0.648 253 V HN 0.640 nan 8.190 nan 0.000 0.447 254 T N -0.749 113.717 114.554 -0.146 0.000 2.915 254 T HA -0.171 4.178 4.350 -0.001 0.000 0.269 254 T C 2.032 176.663 174.700 -0.115 0.000 1.071 254 T CA 1.420 63.442 62.100 -0.131 0.000 1.132 254 T CB -0.168 68.572 68.868 -0.214 0.000 0.878 254 T HN 0.450 nan 8.240 nan 0.000 0.479 255 R N -0.375 120.044 120.500 -0.135 0.000 2.092 255 R HA -0.038 4.301 4.340 -0.001 0.000 0.231 255 R C 2.538 178.832 176.300 -0.010 0.000 1.119 255 R CA 1.377 57.404 56.100 -0.120 0.000 0.970 255 R CB -0.428 29.759 30.300 -0.189 0.000 0.864 255 R HN 0.516 nan 8.270 nan 0.000 0.440 256 H N 0.402 119.458 119.070 -0.024 0.000 2.395 256 H HA -0.045 4.510 4.556 -0.001 0.000 0.299 256 H C 1.642 177.004 175.328 0.056 0.000 1.070 256 H CA 1.956 58.038 56.048 0.056 0.000 1.356 256 H CB 0.378 30.248 29.762 0.180 0.000 1.401 256 H HN 0.283 nan 8.280 nan 0.000 0.524 257 T N -3.668 110.982 114.554 0.160 0.000 3.040 257 T HA 0.224 4.573 4.350 -0.001 0.000 0.252 257 T C 1.710 176.410 174.700 -0.000 0.000 1.064 257 T CA 0.974 63.131 62.100 0.095 0.000 1.110 257 T CB 0.024 69.000 68.868 0.180 0.000 0.921 257 T HN 0.471 nan 8.240 nan 0.000 0.480 258 G N 1.507 110.290 108.800 -0.027 0.000 2.179 258 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.260 258 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.260 258 G C -0.026 174.844 174.900 -0.050 0.000 0.977 258 G CA 0.471 45.539 45.100 -0.054 0.000 0.641 258 G HN 0.731 nan 8.290 nan 0.000 0.533 259 K N 0.147 120.528 120.400 -0.031 0.000 2.280 259 K HA 0.581 4.900 4.320 -0.001 0.000 0.234 259 K C -2.747 173.820 176.600 -0.055 0.000 1.028 259 K CA -2.444 53.823 56.287 -0.032 0.000 0.882 259 K CB 1.350 33.852 32.500 0.002 0.000 1.194 259 K HN -0.109 nan 8.250 nan 0.000 0.458 260 P HA -0.094 nan 4.420 nan 0.000 0.264 260 P C 0.335 177.613 177.300 -0.038 0.000 1.183 260 P CA 0.350 63.408 63.100 -0.070 0.000 0.763 260 P CB 0.608 32.267 31.700 -0.068 0.000 0.807 261 S N 1.942 117.608 115.700 -0.056 0.000 2.400 261 S HA -0.043 4.426 4.470 -0.001 0.000 0.232 261 S C 1.059 175.663 174.600 0.007 0.000 1.025 261 S CA 1.063 59.230 58.200 -0.055 0.000 0.993 261 S CB -0.792 62.353 63.200 -0.092 0.000 0.808 261 S HN 0.614 nan 8.310 nan 0.000 0.478 262 G N -0.320 108.525 108.800 0.074 0.000 2.766 262 G HA2 0.708 4.668 3.960 -0.001 0.000 0.288 262 G HA3 0.708 4.668 3.960 -0.001 0.000 0.288 262 G C -1.629 173.381 174.900 0.184 0.000 1.408 262 G CA -1.072 44.099 45.100 0.117 0.000 0.852 262 G HN 0.281 nan 8.290 nan 0.000 0.487 263 I N 0.298 120.943 120.570 0.125 0.000 2.499 263 I HA 0.298 4.467 4.170 -0.001 0.000 0.288 263 I C -1.304 174.859 176.117 0.076 0.000 1.048 263 I CA -0.648 60.722 61.300 0.117 0.000 1.062 263 I CB 2.447 40.383 38.000 -0.107 0.000 1.238 263 I HN 0.394 nan 8.210 nan 0.000 0.426 264 F N 7.996 127.859 119.950 -0.144 0.000 2.424 264 F HA 0.453 4.980 4.527 -0.001 0.000 0.356 264 F C -0.513 175.228 175.800 -0.099 0.000 1.110 264 F CA -0.596 57.228 58.000 -0.294 0.000 1.161 264 F CB 0.834 39.461 39.000 -0.621 0.000 1.115 264 F HN 0.038 nan 8.300 nan 0.000 0.507 265 V N 7.464 127.120 119.914 -0.429 0.000 2.334 265 V HA 0.208 4.328 4.120 -0.001 0.000 0.281 265 V C 0.018 175.813 176.094 -0.498 0.000 1.016 265 V CA -1.155 60.910 62.300 -0.391 0.000 0.832 265 V CB 1.204 32.910 31.823 -0.195 0.000 0.999 265 V HN 0.670 nan 8.190 nan 0.000 0.439 266 K N 7.939 127.954 120.400 -0.642 0.000 2.412 266 K HA 0.223 4.543 4.320 -0.001 0.000 0.284 266 K C -2.172 174.506 176.600 0.131 0.000 1.046 266 K CA -1.166 54.910 56.287 -0.352 0.000 0.999 266 K CB 0.788 33.134 32.500 -0.256 0.000 0.941 266 K HN 0.420 nan 8.250 nan 0.000 0.474 267 P HA 0.029 nan 4.420 nan 0.000 0.275 267 P C 0.039 177.374 177.300 0.058 0.000 1.228 267 P CA -0.318 62.868 63.100 0.143 0.000 0.786 267 P CB 0.965 32.645 31.700 -0.033 0.000 0.927 268 I N 1.432 122.025 120.570 0.039 0.000 2.927 268 I HA 0.101 4.270 4.170 -0.001 0.000 0.268 268 I C 0.756 176.860 176.117 -0.022 0.000 1.153 268 I CA 1.021 62.319 61.300 -0.003 0.000 1.459 268 I CB -0.642 37.355 38.000 -0.006 0.000 1.149 268 I HN 0.398 nan 8.210 nan 0.000 0.443 269 N N 0.883 119.568 118.700 -0.024 0.000 2.710 269 N HA 0.252 4.992 4.740 -0.001 0.000 0.244 269 N C -1.301 174.159 175.510 -0.083 0.000 1.321 269 N CA -0.108 52.918 53.050 -0.040 0.000 0.758 269 N CB 0.665 39.146 38.487 -0.010 0.000 1.284 269 N HN -0.010 nan 8.380 nan 0.000 0.530 270 M N 3.029 122.572 119.600 -0.095 0.000 2.253 270 M HA 0.603 5.083 4.480 -0.001 0.000 0.314 270 M C -1.675 174.588 176.300 -0.062 0.000 1.019 270 M CA -0.613 54.618 55.300 -0.116 0.000 0.932 270 M CB 1.574 34.073 32.600 -0.168 0.000 1.606 270 M HN 0.008 nan 8.290 nan 0.000 0.430 271 V N 4.118 123.996 119.914 -0.060 0.000 2.789 271 V HA 0.477 4.597 4.120 -0.001 0.000 0.311 271 V C -0.632 175.450 176.094 -0.021 0.000 1.073 271 V CA -0.948 61.328 62.300 -0.040 0.000 0.921 271 V CB 2.267 34.056 31.823 -0.056 0.000 1.009 271 V HN 0.860 nan 8.190 nan 0.000 0.426 272 N N 3.963 122.660 118.700 -0.005 0.000 2.437 272 N HA 0.440 5.179 4.740 -0.001 0.000 0.259 272 N C -1.141 174.370 175.510 0.001 0.000 0.983 272 N CA -0.342 52.712 53.050 0.007 0.000 0.937 272 N CB 1.177 39.675 38.487 0.018 0.000 1.122 272 N HN 0.594 nan 8.380 nan 0.000 0.499 273 L N 3.065 124.289 121.223 0.002 0.000 2.264 273 L HA 0.483 4.822 4.340 -0.001 0.000 0.289 273 L C 0.396 177.270 176.870 0.006 0.000 1.044 273 L CA -0.253 54.587 54.840 -0.001 0.000 0.807 273 L CB 0.785 42.842 42.059 -0.003 0.000 1.192 273 L HN 0.453 nan 8.230 nan 0.000 0.425 287 A N 0.918 123.769 122.820 0.052 0.000 1.929 287 A HA 0.014 4.333 4.320 -0.001 0.000 0.216 287 A C 1.525 179.145 177.584 0.059 0.000 1.176 287 A CA 1.885 53.953 52.037 0.053 0.000 0.628 287 A CB 0.007 19.026 19.000 0.032 0.000 0.816 287 A HN 1.160 nan 8.150 nan 0.000 0.444 288 E N -0.712 119.515 120.200 0.045 0.000 2.445 288 E HA 0.016 4.366 4.350 -0.001 0.000 0.189 288 E C 1.078 177.694 176.600 0.026 0.000 1.069 288 E CA 0.746 57.157 56.400 0.019 0.000 0.871 288 E CB -0.832 28.860 29.700 -0.014 0.000 0.991 288 E HN 0.769 nan 8.360 nan 0.000 0.481 289 H N -0.188 118.875 119.070 -0.013 0.000 2.389 289 H HA -0.083 4.473 4.556 -0.001 0.000 0.299 289 H C 1.731 177.045 175.328 -0.024 0.000 1.081 289 H CA 2.296 58.332 56.048 -0.019 0.000 1.345 289 H CB -0.268 29.489 29.762 -0.009 0.000 1.393 289 H HN 0.288 nan 8.280 nan 0.000 0.520 290 F N 0.627 120.507 119.950 -0.116 0.000 2.293 290 F HA 0.152 4.678 4.527 -0.001 0.000 0.297 290 F C 2.442 178.187 175.800 -0.091 0.000 1.089 290 F CA 0.936 58.857 58.000 -0.132 0.000 1.377 290 F CB -1.039 37.995 39.000 0.057 0.000 1.051 290 F HN 0.261 nan 8.300 nan 0.000 0.511 291 L N -0.384 120.814 121.223 -0.042 0.000 2.079 291 L HA -0.277 4.062 4.340 -0.001 0.000 0.210 291 L C 2.695 179.556 176.870 -0.015 0.000 1.081 291 L CA 1.765 56.598 54.840 -0.011 0.000 0.752 291 L CB -0.970 41.078 42.059 -0.017 0.000 0.896 291 L HN 0.464 nan 8.230 nan 0.000 0.433 292 Q N -0.785 118.970 119.800 -0.075 0.000 2.224 292 Q HA -0.138 4.202 4.340 -0.001 0.000 0.203 292 Q C 2.314 178.308 176.000 -0.010 0.000 0.970 292 Q CA 0.664 56.457 55.803 -0.018 0.000 0.865 292 Q CB -0.035 28.661 28.738 -0.070 0.000 0.922 292 Q HN 0.383 nan 8.270 nan 0.000 0.445 293 R N 0.417 120.801 120.500 -0.192 0.000 2.082 293 R HA -0.098 4.242 4.340 -0.001 0.000 0.234 293 R C 2.330 178.579 176.300 -0.085 0.000 1.136 293 R CA 1.608 57.506 56.100 -0.336 0.000 0.935 293 R CB -0.918 28.936 30.300 -0.742 0.000 0.842 293 R HN 0.179 nan 8.270 nan 0.000 0.430 294 S N 0.616 116.354 115.700 0.063 0.000 2.368 294 S HA -0.176 4.294 4.470 -0.001 0.000 0.225 294 S C 1.748 176.435 174.600 0.145 0.000 1.030 294 S CA 1.286 59.587 58.200 0.169 0.000 0.999 294 S CB -0.536 62.775 63.200 0.186 0.000 0.844 294 S HN 0.419 nan 8.310 nan 0.000 0.459 295 Y N 1.702 122.005 120.300 0.005 0.000 2.114 295 Y HA -0.294 4.255 4.550 -0.001 0.000 0.282 295 Y C 2.460 178.344 175.900 -0.026 0.000 1.165 295 Y CA 1.076 59.172 58.100 -0.007 0.000 1.148 295 Y CB -0.941 37.500 38.460 -0.030 0.000 0.972 295 Y HN 0.264 nan 8.280 nan 0.000 0.504 296 c N 0.283 118.800 118.600 -0.138 0.000 2.440 296 c HA -0.136 4.434 4.570 -0.001 0.000 0.278 296 c C 2.806 176.738 174.090 -0.264 0.000 1.295 296 c CA 1.103 57.264 56.329 -0.280 0.000 1.738 296 c CB -1.378 41.041 42.510 -0.151 0.000 1.987 296 c HN 0.654 nan 8.230 nan 0.000 0.492 297 I N 1.409 121.914 120.570 -0.109 0.000 2.163 297 I HA -0.225 3.944 4.170 -0.001 0.000 0.243 297 I C 2.274 178.378 176.117 -0.021 0.000 1.085 297 I CA 1.492 62.774 61.300 -0.030 0.000 1.347 297 I CB -0.602 37.484 38.000 0.144 0.000 1.044 297 I HN 0.459 nan 8.210 nan 0.000 0.408 298 N N 0.721 119.430 118.700 0.014 0.000 2.166 298 N HA -0.161 4.579 4.740 -0.001 0.000 0.186 298 N C 1.832 177.287 175.510 -0.091 0.000 1.019 298 N CA 1.066 54.144 53.050 0.048 0.000 0.856 298 N CB -0.167 38.355 38.487 0.060 0.000 0.993 298 N HN 0.296 nan 8.380 nan 0.000 0.426 299 K N 1.374 121.608 120.400 -0.277 0.000 2.057 299 K HA 0.015 4.334 4.320 -0.001 0.000 0.207 299 K C 2.212 178.651 176.600 -0.269 0.000 1.049 299 K CA 0.486 56.574 56.287 -0.331 0.000 0.931 299 K CB -0.482 31.688 32.500 -0.550 0.000 0.714 299 K HN 0.226 nan 8.250 nan 0.000 0.440 300 L N 0.602 121.624 121.223 -0.336 0.000 2.141 300 L HA -0.141 4.199 4.340 -0.001 0.000 0.209 300 L C 2.324 179.146 176.870 -0.081 0.000 1.094 300 L CA 0.521 55.118 54.840 -0.405 0.000 0.763 300 L CB -0.352 41.108 42.059 -0.998 0.000 0.908 300 L HN -0.116 nan 8.230 nan 0.000 0.437 301 V N -0.028 119.910 119.914 0.040 0.000 2.427 301 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 301 V C 2.182 178.346 176.094 0.116 0.000 1.051 301 V CA 1.586 64.008 62.300 0.204 0.000 1.048 301 V CB -0.603 31.343 31.823 0.206 0.000 0.666 301 V HN 0.486 nan 8.190 nan 0.000 0.456 302 N N 0.385 119.098 118.700 0.022 0.000 2.080 302 N HA -0.043 4.696 4.740 -0.001 0.000 0.189 302 N C 1.811 177.293 175.510 -0.046 0.000 1.036 302 N CA 1.541 54.585 53.050 -0.010 0.000 0.846 302 N CB -0.363 38.095 38.487 -0.048 0.000 1.015 302 N HN 0.393 nan 8.380 nan 0.000 0.423 303 I N -0.139 120.351 120.570 -0.134 0.000 2.208 303 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 303 I C 1.315 177.287 176.117 -0.242 0.000 1.097 303 I CA 1.301 62.452 61.300 -0.249 0.000 1.363 303 I CB -0.200 37.545 38.000 -0.425 0.000 1.051 303 I HN 0.120 nan 8.210 nan 0.000 0.413 304 Y N -0.186 120.100 120.300 -0.023 0.000 2.482 304 Y HA 0.022 4.571 4.550 -0.001 0.000 0.270 304 Y C 0.596 176.510 175.900 0.023 0.000 1.152 304 Y CA -0.119 57.992 58.100 0.018 0.000 1.292 304 Y CB -0.279 38.239 38.460 0.097 0.000 1.070 304 Y HN 0.146 nan 8.280 nan 0.000 0.528 305 D N 0.215 120.702 120.400 0.145 0.000 2.705 305 D HA -0.049 4.591 4.640 -0.001 0.000 0.240 305 D C -0.017 176.346 176.300 0.105 0.000 1.137 305 D CA 1.508 55.567 54.000 0.097 0.000 0.677 305 D CB -1.028 39.810 40.800 0.064 0.000 1.049 305 D HN 0.600 nan 8.370 nan 0.000 0.427 306 G N -0.366 108.512 108.800 0.131 0.000 2.368 306 G HA2 0.406 4.365 3.960 -0.001 0.000 0.303 306 G HA3 0.406 4.365 3.960 -0.001 0.000 0.303 306 G C -1.194 173.730 174.900 0.039 0.000 1.590 306 G CA -0.427 44.719 45.100 0.076 0.000 0.938 306 G HN 0.376 nan 8.290 nan 0.000 0.675 307 M N 3.573 123.131 119.600 -0.070 0.000 2.069 307 M HA 0.550 5.029 4.480 -0.001 0.000 0.349 307 M C -1.317 174.737 176.300 -0.410 0.000 1.194 307 M CA -2.651 52.457 55.300 -0.320 0.000 1.081 307 M CB 1.124 33.475 32.600 -0.415 0.000 1.500 307 M HN 0.317 nan 8.290 nan 0.000 0.438 308 P HA 0.100 nan 4.420 nan 0.000 0.238 308 P C -0.131 176.830 177.300 -0.565 0.000 1.183 308 P CA 0.271 63.055 63.100 -0.527 0.000 0.813 308 P CB 0.247 31.621 31.700 -0.544 0.000 0.944 309 L N 1.018 121.761 121.223 -0.800 0.000 2.578 309 L HA 0.003 4.342 4.340 -0.001 0.000 0.279 309 L C 0.659 177.246 176.870 -0.472 0.000 1.227 309 L CA 0.727 55.178 54.840 -0.647 0.000 0.900 309 L CB -0.295 41.281 42.059 -0.805 0.000 1.144 309 L HN -0.059 nan 8.230 nan 0.000 0.496 310 K N 3.009 123.197 120.400 -0.355 0.000 2.259 310 K HA 0.451 4.770 4.320 -0.001 0.000 0.252 310 K C -1.152 175.278 176.600 -0.282 0.000 0.936 310 K CA -0.819 55.292 56.287 -0.294 0.000 0.810 310 K CB 1.709 34.100 32.500 -0.181 0.000 1.143 310 K HN 0.140 nan 8.250 nan 0.000 0.427 311 Y N 0.582 120.823 120.300 -0.099 0.000 2.326 311 Y HA 0.284 4.834 4.550 -0.001 0.000 0.333 311 Y C 0.782 176.524 175.900 -0.263 0.000 1.240 311 Y CA 0.059 58.050 58.100 -0.182 0.000 1.365 311 Y CB 1.563 39.931 38.460 -0.154 0.000 1.289 311 Y HN 0.480 nan 8.280 nan 0.000 0.548 312 S N 1.248 116.781 115.700 -0.278 0.000 2.537 312 S HA 0.404 4.873 4.470 -0.001 0.000 0.270 312 S C -0.810 173.469 174.600 -0.535 0.000 1.142 312 S CA -0.921 57.033 58.200 -0.410 0.000 0.870 312 S CB 0.620 63.522 63.200 -0.498 0.000 1.112 312 S HN 0.749 nan 8.310 nan 0.000 0.466 313 N N 3.084 121.656 118.700 -0.212 0.000 2.365 313 N HA 0.255 4.994 4.740 -0.001 0.000 0.257 313 N C -0.645 174.935 175.510 0.116 0.000 1.287 313 N CA -0.310 52.721 53.050 -0.032 0.000 0.882 313 N CB -0.280 38.200 38.487 -0.012 0.000 1.250 313 N HN 0.556 nan 8.380 nan 0.000 0.507 314 I N 1.149 121.799 120.570 0.132 0.000 2.396 314 I HA 0.195 4.365 4.170 -0.001 0.000 0.289 314 I C 0.049 176.355 176.117 0.314 0.000 1.056 314 I CA -0.129 61.274 61.300 0.172 0.000 1.365 314 I CB 0.859 38.912 38.000 0.088 0.000 1.407 314 I HN 0.117 nan 8.210 nan 0.000 0.509 315 M N 8.272 127.998 119.600 0.211 0.000 2.085 315 M HA 0.516 4.995 4.480 -0.001 0.000 0.309 315 M C -1.320 174.998 176.300 0.030 0.000 0.947 315 M CA -0.397 54.989 55.300 0.143 0.000 0.918 315 M CB 1.150 33.865 32.600 0.193 0.000 1.504 315 M HN 0.438 nan 8.290 nan 0.000 0.420 316 I N 3.185 123.733 120.570 -0.036 0.000 2.353 316 I HA 0.414 4.584 4.170 -0.001 0.000 0.293 316 I C -0.151 176.037 176.117 0.119 0.000 0.992 316 I CA -0.222 61.118 61.300 0.067 0.000 1.268 316 I CB 1.903 39.955 38.000 0.087 0.000 1.387 316 I HN 0.671 nan 8.210 nan 0.000 0.478 317 S N 4.152 119.965 115.700 0.187 0.000 2.667 317 S HA 0.349 4.819 4.470 -0.001 0.000 0.292 317 S C -0.790 173.835 174.600 0.041 0.000 1.126 317 S CA -0.687 57.587 58.200 0.123 0.000 0.881 317 S CB 2.028 65.254 63.200 0.042 0.000 1.132 317 S HN 0.580 nan 8.310 nan 0.000 0.492 318 Q N 1.272 120.861 119.800 -0.352 0.000 2.294 318 Q HA 0.313 4.653 4.340 -0.001 0.000 0.257 318 Q C -1.149 174.808 176.000 -0.072 0.000 0.955 318 Q CA -0.444 54.998 55.803 -0.601 0.000 0.936 318 Q CB 0.320 28.487 28.738 -0.952 0.000 1.188 318 Q HN 0.578 nan 8.270 nan 0.000 0.420 319 F N 4.236 124.142 119.950 -0.073 0.000 2.571 319 F HA 0.201 4.728 4.527 -0.001 0.000 0.390 319 F C 1.240 177.037 175.800 -0.005 0.000 1.043 319 F CA 1.731 59.722 58.000 -0.014 0.000 1.164 319 F CB 0.082 39.080 39.000 -0.003 0.000 1.049 319 F HN 0.851 nan 8.300 nan 0.000 0.552 320 G N 4.796 113.304 108.800 -0.487 0.000 2.179 320 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.260 320 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.260 320 G C -0.318 174.573 174.900 -0.015 0.000 0.977 320 G CA 0.122 44.992 45.100 -0.383 0.000 0.641 320 G HN 0.847 nan 8.290 nan 0.000 0.533 321 F N 2.146 121.997 119.950 -0.165 0.000 2.610 321 F HA 0.609 5.136 4.527 -0.001 0.000 0.355 321 F C -2.410 173.327 175.800 -0.104 0.000 1.140 321 F CA -2.737 55.197 58.000 -0.110 0.000 1.037 321 F CB 1.852 40.771 39.000 -0.134 0.000 1.287 321 F HN -0.086 nan 8.300 nan 0.000 0.457 322 P HA 0.003 nan 4.420 nan 0.000 0.270 322 P C -1.072 176.172 177.300 -0.094 0.000 1.223 322 P CA 0.058 62.932 63.100 -0.375 0.000 0.785 322 P CB 0.284 31.801 31.700 -0.305 0.000 0.923 323 Y N 2.356 122.593 120.300 -0.104 0.000 2.895 323 Y HA 0.069 4.618 4.550 -0.001 0.000 0.334 323 Y C 1.238 177.107 175.900 -0.052 0.000 1.261 323 Y CA 0.882 58.948 58.100 -0.056 0.000 1.560 323 Y CB -0.521 37.921 38.460 -0.031 0.000 1.253 323 Y HN 0.716 nan 8.280 nan 0.000 0.582 324 A N 3.799 126.168 122.820 -0.751 0.000 2.826 324 A HA -0.359 3.960 4.320 -0.001 0.000 0.274 324 A C 1.297 178.690 177.584 -0.318 0.000 1.443 324 A CA 1.248 52.953 52.037 -0.553 0.000 0.833 324 A CB -2.526 15.998 19.000 -0.793 0.000 1.023 324 A HN 1.023 nan 8.150 nan 0.000 0.600 325 N N 0.710 119.309 118.700 -0.168 0.000 2.521 325 N HA -0.104 4.636 4.740 -0.001 0.000 0.188 325 N C 1.143 176.607 175.510 -0.076 0.000 1.146 325 N CA 1.233 54.207 53.050 -0.127 0.000 0.893 325 N CB -0.740 37.689 38.487 -0.098 0.000 0.975 325 N HN 0.910 nan 8.380 nan 0.000 0.451 326 H N -0.469 118.506 119.070 -0.160 0.000 2.548 326 H HA 0.154 4.710 4.556 -0.001 0.000 0.268 326 H C 0.191 175.508 175.328 -0.019 0.000 0.975 326 H CA 0.101 56.131 56.048 -0.029 0.000 1.195 326 H CB 0.032 29.823 29.762 0.049 0.000 1.397 326 H HN 0.437 nan 8.280 nan 0.000 0.572 327 K N 0.000 120.064 120.400 -0.560 0.000 2.780 327 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 327 K CA 0.000 56.062 56.287 -0.376 0.000 0.838 327 K CB 0.000 32.207 32.500 -0.488 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543