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 1px5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELRHTPARD LDKFIEDHLL PNTXFRTQVK EAIDIVXRFL KERCFQGXXX DATA SEQUENCE PVRVSKVVKG GSSXXXXXXX XRSDADLVVF LTKLTSFEDQ LRRRGEFIQE DATA SEQUENCE IRRQLEACQR EQKFKVTFEV QSPXXXXXXA LSFVLSSPQL QQEVEFDVLP DATA SEQUENCE AFDALGQWTP GYKPNPEIYV QLIKECKSRG KEGEFSTCFT ELQRDFLRNR DATA SEQUENCE PTKLKSLIRL VKHWYQTCKK THGNKLPPQY ALELLTVYAW EQGSRKTDFS DATA SEQUENCE TAQGFQTVLE LVLKHQKLCI FWEAYYDFTN PVVGRCMLQQ LKKPRPVILD DATA SEQUENCE PADPTGNVGG GDTHSWQRLA QEARVWLGYP CCKNLDGSLV GAWTML VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.436 176.300 0.227 0.000 1.140 1 M CA 0.000 55.418 55.300 0.197 0.000 0.988 1 M CB 0.000 32.723 32.600 0.205 0.000 1.302 2 E N 0.913 121.212 120.200 0.165 0.000 2.404 2 E HA 0.045 4.395 4.350 0.001 0.000 0.261 2 E C 0.559 177.177 176.600 0.030 0.000 1.074 2 E CA -0.271 56.187 56.400 0.097 0.000 0.917 2 E CB 0.920 30.545 29.700 -0.124 0.000 0.965 2 E HN 0.465 nan 8.360 nan 0.000 0.433 3 L N 3.998 125.223 121.223 0.004 0.000 2.042 3 L HA -0.213 4.127 4.340 0.001 0.000 0.210 3 L C 2.247 179.065 176.870 -0.088 0.000 1.076 3 L CA 1.899 56.550 54.840 -0.315 0.000 0.749 3 L CB -0.374 41.627 42.059 -0.097 0.000 0.893 3 L HN 0.531 nan 8.230 nan 0.000 0.432 4 R N -1.911 118.474 120.500 -0.193 0.000 2.293 4 R HA -0.142 4.198 4.340 0.001 0.000 0.219 4 R C 1.004 176.937 176.300 -0.611 0.000 1.091 4 R CA 1.934 57.590 56.100 -0.740 0.000 1.004 4 R CB -0.947 28.577 30.300 -1.293 0.000 0.865 4 R HN 0.586 nan 8.270 nan 0.000 0.469 5 H N -0.382 118.534 119.070 -0.256 0.000 2.672 5 H HA 0.214 4.771 4.556 0.001 0.000 0.277 5 H C -0.434 174.851 175.328 -0.073 0.000 1.074 5 H CA -0.456 55.487 56.048 -0.176 0.000 1.173 5 H CB 1.081 30.771 29.762 -0.121 0.000 1.558 5 H HN 0.036 nan 8.280 nan 0.000 0.539 6 T N 3.275 117.848 114.554 0.031 0.000 2.733 6 T HA 0.187 4.537 4.350 0.001 0.000 0.294 6 T C -2.431 172.302 174.700 0.055 0.000 0.956 6 T CA -1.606 60.521 62.100 0.044 0.000 0.987 6 T CB 1.655 70.502 68.868 -0.035 0.000 0.920 6 T HN 0.050 nan 8.240 nan 0.000 0.470 7 P HA 0.218 nan 4.420 nan 0.000 0.272 7 P C 0.641 177.992 177.300 0.084 0.000 1.230 7 P CA -0.330 62.816 63.100 0.076 0.000 0.788 7 P CB 0.488 32.227 31.700 0.065 0.000 0.949 8 A N 3.434 126.309 122.820 0.092 0.000 1.903 8 A HA -0.276 4.044 4.320 0.001 0.000 0.219 8 A C 1.957 179.593 177.584 0.087 0.000 1.191 8 A CA 2.115 54.211 52.037 0.098 0.000 0.638 8 A CB -1.190 17.866 19.000 0.092 0.000 0.823 8 A HN 0.698 nan 8.150 nan 0.000 0.451 9 R N -1.088 119.458 120.500 0.077 0.000 2.249 9 R HA -0.102 4.239 4.340 0.001 0.000 0.230 9 R C 0.058 176.404 176.300 0.077 0.000 1.121 9 R CA 1.649 57.791 56.100 0.071 0.000 0.997 9 R CB -0.452 29.884 30.300 0.060 0.000 0.867 9 R HN 0.307 nan 8.270 nan 0.000 0.465 10 D N 0.400 120.853 120.400 0.088 0.000 2.398 10 D HA 0.144 4.785 4.640 0.001 0.000 0.210 10 D C 1.693 178.079 176.300 0.144 0.000 1.094 10 D CA -0.019 54.047 54.000 0.110 0.000 0.839 10 D CB 0.310 41.183 40.800 0.122 0.000 0.963 10 D HN 0.171 nan 8.370 nan 0.000 0.506 11 L N 0.605 121.898 121.223 0.116 0.000 2.012 11 L HA -0.180 4.160 4.340 0.001 0.000 0.210 11 L C 1.819 178.786 176.870 0.162 0.000 1.073 11 L CA 1.153 56.066 54.840 0.121 0.000 0.748 11 L CB -0.207 41.888 42.059 0.060 0.000 0.891 11 L HN -0.068 nan 8.230 nan 0.000 0.431 12 D N 0.234 120.701 120.400 0.112 0.000 2.123 12 D HA -0.171 4.470 4.640 0.001 0.000 0.196 12 D C 2.214 178.564 176.300 0.083 0.000 0.992 12 D CA 1.226 55.277 54.000 0.084 0.000 0.833 12 D CB -0.042 40.787 40.800 0.048 0.000 0.954 12 D HN 0.282 nan 8.370 nan 0.000 0.455 13 K N -0.328 120.127 120.400 0.091 0.000 2.097 13 K HA -0.110 4.211 4.320 0.001 0.000 0.205 13 K C 2.081 178.722 176.600 0.069 0.000 1.050 13 K CA 0.439 56.760 56.287 0.058 0.000 0.938 13 K CB -0.243 32.293 32.500 0.060 0.000 0.718 13 K HN 0.109 nan 8.250 nan 0.000 0.442 14 F N 1.915 121.887 119.950 0.036 0.000 2.102 14 F HA -0.199 4.329 4.527 0.001 0.000 0.298 14 F C 1.871 177.706 175.800 0.059 0.000 1.105 14 F CA 1.359 59.424 58.000 0.109 0.000 1.239 14 F CB -0.092 38.986 39.000 0.131 0.000 0.991 14 F HN -0.107 nan 8.300 nan 0.000 0.474 15 I N 0.314 121.013 120.570 0.214 0.000 2.179 15 I HA -0.305 3.865 4.170 0.001 0.000 0.242 15 I C 2.500 178.579 176.117 -0.063 0.000 1.088 15 I CA 1.981 63.333 61.300 0.086 0.000 1.357 15 I CB -0.678 37.388 38.000 0.111 0.000 1.051 15 I HN 0.276 nan 8.210 nan 0.000 0.409 16 E N 1.041 121.204 120.200 -0.063 0.000 2.077 16 E HA -0.259 4.091 4.350 0.001 0.000 0.193 16 E C 1.563 178.048 176.600 -0.193 0.000 0.989 16 E CA 1.634 57.976 56.400 -0.098 0.000 0.800 16 E CB 0.090 29.750 29.700 -0.068 0.000 0.746 16 E HN 0.407 nan 8.360 nan 0.000 0.452 17 D N -0.712 119.494 120.400 -0.324 0.000 2.194 17 D HA -0.095 4.545 4.640 0.001 0.000 0.204 17 D C 1.468 177.322 176.300 -0.745 0.000 0.964 17 D CA 1.037 54.704 54.000 -0.555 0.000 0.846 17 D CB 0.047 40.393 40.800 -0.756 0.000 0.962 17 D HN 0.420 nan 8.370 nan 0.000 0.490 18 H N -1.242 117.580 119.070 -0.413 0.000 3.091 18 H HA 0.280 4.836 4.556 0.001 0.000 0.249 18 H C 1.814 176.942 175.328 -0.334 0.000 0.985 18 H CA 0.086 55.860 56.048 -0.457 0.000 1.177 18 H CB 1.112 30.366 29.762 -0.848 0.000 1.456 18 H HN 0.059 nan 8.280 nan 0.000 0.467 19 L N 0.793 121.913 121.223 -0.171 0.000 2.609 19 L HA 0.235 4.575 4.340 0.001 0.000 0.230 19 L C 0.518 177.369 176.870 -0.031 0.000 1.087 19 L CA 0.160 54.953 54.840 -0.077 0.000 0.874 19 L CB 0.562 42.608 42.059 -0.022 0.000 1.114 19 L HN -0.051 nan 8.230 nan 0.000 0.488 20 L N 3.473 124.668 121.223 -0.047 0.000 2.360 20 L HA 0.211 4.551 4.340 0.001 0.000 0.276 20 L C -1.693 175.173 176.870 -0.007 0.000 1.121 20 L CA -1.556 53.272 54.840 -0.020 0.000 0.845 20 L CB 0.319 42.359 42.059 -0.030 0.000 1.143 20 L HN -0.078 nan 8.230 nan 0.000 0.452 21 P HA -0.014 nan 4.420 nan 0.000 0.272 21 P C -0.591 176.744 177.300 0.059 0.000 1.223 21 P CA -0.513 62.619 63.100 0.053 0.000 0.784 21 P CB 0.596 32.338 31.700 0.070 0.000 0.923 22 N N 1.846 120.601 118.700 0.091 0.000 2.434 22 N HA -0.011 4.730 4.740 0.001 0.000 0.268 22 N C -0.064 175.511 175.510 0.108 0.000 1.256 22 N CA 0.465 53.568 53.050 0.088 0.000 0.914 22 N CB 0.114 38.666 38.487 0.107 0.000 1.088 22 N HN 0.298 nan 8.380 nan 0.000 0.478 26 R N 0.512 121.017 120.500 0.008 0.000 2.083 26 R HA -0.121 4.219 4.340 0.001 0.000 0.237 26 R C 1.408 177.650 176.300 -0.097 0.000 1.137 26 R CA 2.497 58.548 56.100 -0.080 0.000 0.951 26 R CB -0.567 29.739 30.300 0.010 0.000 0.851 26 R HN 0.339 nan 8.270 nan 0.000 0.434 27 T N 0.869 115.399 114.554 -0.039 0.000 2.821 27 T HA -0.122 4.229 4.350 0.001 0.000 0.267 27 T C 1.720 176.393 174.700 -0.046 0.000 1.046 27 T CA 1.393 63.477 62.100 -0.028 0.000 1.139 27 T CB -0.079 68.791 68.868 0.003 0.000 0.871 27 T HN 0.432 nan 8.240 nan 0.000 0.454 28 Q N 0.274 120.039 119.800 -0.057 0.000 2.119 28 Q HA -0.044 4.297 4.340 0.001 0.000 0.201 28 Q C 2.520 178.451 176.000 -0.116 0.000 0.972 28 Q CA 1.001 56.778 55.803 -0.043 0.000 0.847 28 Q CB -0.316 28.438 28.738 0.027 0.000 0.903 28 Q HN 0.350 nan 8.270 nan 0.000 0.433 29 V N 1.369 121.113 119.914 -0.284 0.000 2.358 29 V HA -0.250 3.870 4.120 0.001 0.000 0.246 29 V C 2.036 178.055 176.094 -0.125 0.000 1.047 29 V CA 1.737 63.875 62.300 -0.269 0.000 1.035 29 V CB -0.395 31.196 31.823 -0.387 0.000 0.658 29 V HN 0.289 nan 8.190 nan 0.000 0.452 30 K N -0.056 120.289 120.400 -0.090 0.000 2.057 30 K HA -0.204 4.116 4.320 0.001 0.000 0.207 30 K C 2.116 178.694 176.600 -0.037 0.000 1.049 30 K CA 1.759 58.017 56.287 -0.047 0.000 0.931 30 K CB -0.187 32.297 32.500 -0.026 0.000 0.714 30 K HN 0.590 nan 8.250 nan 0.000 0.440 31 E N 0.516 120.701 120.200 -0.026 0.000 2.106 31 E HA -0.157 4.193 4.350 0.001 0.000 0.192 31 E C 2.078 178.692 176.600 0.023 0.000 0.984 31 E CA 0.943 57.340 56.400 -0.004 0.000 0.806 31 E CB -0.095 29.608 29.700 0.004 0.000 0.750 31 E HN 0.316 nan 8.360 nan 0.000 0.458 32 A N 1.660 124.508 122.820 0.046 0.000 1.877 32 A HA -0.164 4.157 4.320 0.001 0.000 0.216 32 A C 2.167 179.754 177.584 0.004 0.000 1.186 32 A CA 1.002 53.129 52.037 0.150 0.000 0.620 32 A CB -0.398 18.613 19.000 0.018 0.000 0.822 32 A HN 0.101 nan 8.150 nan 0.000 0.443 33 I N 0.555 121.058 120.570 -0.113 0.000 2.286 33 I HA -0.197 3.973 4.170 0.001 0.000 0.248 33 I C 2.104 178.184 176.117 -0.061 0.000 1.115 33 I CA 1.864 63.070 61.300 -0.156 0.000 1.392 33 I CB -1.368 36.522 38.000 -0.183 0.000 1.065 33 I HN 0.344 nan 8.210 nan 0.000 0.418 34 D N 1.023 121.408 120.400 -0.026 0.000 2.144 34 D HA -0.138 4.503 4.640 0.001 0.000 0.199 34 D C 2.287 178.596 176.300 0.015 0.000 0.984 34 D CA 1.057 55.054 54.000 -0.005 0.000 0.834 34 D CB 0.014 40.810 40.800 -0.007 0.000 0.955 34 D HN 0.319 nan 8.370 nan 0.000 0.465 35 I N -0.088 120.498 120.570 0.026 0.000 2.202 35 I HA -0.158 4.012 4.170 0.001 0.000 0.242 35 I C 1.353 177.535 176.117 0.107 0.000 1.091 35 I CA 0.161 61.485 61.300 0.040 0.000 1.368 35 I CB -0.197 37.782 38.000 -0.035 0.000 1.058 35 I HN -0.140 nan 8.210 nan 0.000 0.410 39 F N 2.721 122.671 119.950 -0.000 0.000 2.146 39 F HA 0.217 4.744 4.527 0.001 0.000 0.298 39 F C 1.928 177.731 175.800 0.005 0.000 1.096 39 F CA 1.647 59.650 58.000 0.005 0.000 1.275 39 F CB 0.145 39.161 39.000 0.025 0.000 1.008 39 F HN -0.035 nan 8.300 nan 0.000 0.480 40 L N -0.009 121.376 121.223 0.271 0.000 2.056 40 L HA -0.205 4.136 4.340 0.001 0.000 0.207 40 L C 2.326 179.237 176.870 0.068 0.000 1.078 40 L CA 1.380 56.322 54.840 0.170 0.000 0.749 40 L CB -0.704 41.444 42.059 0.148 0.000 0.901 40 L HN 0.063 nan 8.230 nan 0.000 0.433 41 K N -0.054 120.378 120.400 0.053 0.000 2.063 41 K HA -0.242 4.079 4.320 0.001 0.000 0.208 41 K C 2.074 178.667 176.600 -0.011 0.000 1.048 41 K CA 1.645 57.950 56.287 0.030 0.000 0.928 41 K CB -0.096 32.416 32.500 0.019 0.000 0.713 41 K HN 0.328 nan 8.250 nan 0.000 0.442 42 E N 0.509 120.664 120.200 -0.074 0.000 2.076 42 E HA -0.119 4.231 4.350 0.001 0.000 0.190 42 E C 1.909 178.412 176.600 -0.161 0.000 0.979 42 E CA 0.611 56.934 56.400 -0.128 0.000 0.807 42 E CB 0.334 29.917 29.700 -0.195 0.000 0.761 42 E HN 0.125 nan 8.360 nan 0.000 0.454 43 R N 0.094 120.449 120.500 -0.241 0.000 2.140 43 R HA 0.126 4.466 4.340 0.001 0.000 0.213 43 R C 0.962 177.196 176.300 -0.110 0.000 1.059 43 R CA 0.161 56.125 56.100 -0.227 0.000 1.000 43 R CB -0.622 29.427 30.300 -0.419 0.000 0.910 43 R HN 0.170 nan 8.270 nan 0.000 0.455 44 C N 2.150 121.408 119.300 -0.071 0.000 2.662 44 C HA 0.107 4.567 4.460 0.001 0.000 0.420 44 C C 0.949 175.923 174.990 -0.027 0.000 1.314 44 C CA -0.253 58.666 59.018 -0.166 0.000 1.963 44 C CB -1.392 26.282 27.740 -0.111 0.000 2.686 44 C HN 0.600 nan 8.230 nan 0.000 0.609 45 F N -0.128 119.843 119.950 0.034 0.000 3.105 45 F HA -0.223 4.304 4.527 0.001 0.000 0.280 45 F C 1.265 177.073 175.800 0.013 0.000 0.894 45 F CA 1.090 59.111 58.000 0.036 0.000 0.992 45 F CB -1.567 37.460 39.000 0.046 0.000 1.047 45 F HN 0.779 nan 8.300 nan 0.000 0.607 46 Q N 1.086 120.932 119.800 0.077 0.000 3.107 46 Q HA 0.426 4.766 4.340 0.001 0.000 0.268 46 Q C 0.728 176.752 176.000 0.040 0.000 1.382 46 Q CA 0.660 56.488 55.803 0.041 0.000 0.927 46 Q CB -0.397 28.330 28.738 -0.018 0.000 1.755 46 Q HN 0.594 nan 8.270 nan 0.000 0.545 52 V N 2.550 122.370 119.914 -0.156 0.000 2.644 52 V HA 0.188 4.308 4.120 0.001 0.000 0.305 52 V C -0.093 175.785 176.094 -0.361 0.000 1.053 52 V CA 0.956 63.058 62.300 -0.329 0.000 1.186 52 V CB 0.062 31.566 31.823 -0.531 0.000 0.895 52 V HN 0.118 nan 8.190 nan 0.000 0.490 53 R N 3.811 124.153 120.500 -0.263 0.000 2.680 53 R HA 0.503 4.844 4.340 0.001 0.000 0.269 53 R C -1.555 174.736 176.300 -0.014 0.000 1.026 53 R CA -0.971 55.103 56.100 -0.043 0.000 0.889 53 R CB 2.294 32.599 30.300 0.008 0.000 1.241 53 R HN 0.501 nan 8.270 nan 0.000 0.463 54 V N 2.397 122.387 119.914 0.127 0.000 2.455 54 V HA 0.028 4.149 4.120 0.001 0.000 0.273 54 V C 1.166 177.293 176.094 0.056 0.000 1.045 54 V CA 0.507 62.866 62.300 0.099 0.000 0.976 54 V CB 1.261 33.173 31.823 0.149 0.000 0.993 54 V HN 1.038 nan 8.190 nan 0.000 0.475 55 S N 3.864 119.588 115.700 0.040 0.000 2.499 55 S HA 0.230 4.700 4.470 0.001 0.000 0.225 55 S C 0.404 175.009 174.600 0.009 0.000 1.050 55 S CA -0.208 57.994 58.200 0.004 0.000 0.928 55 S CB 0.193 63.367 63.200 -0.042 0.000 0.803 55 S HN 0.809 nan 8.310 nan 0.000 0.506 56 K N -0.374 120.071 120.400 0.073 0.000 2.607 56 K HA 0.680 5.000 4.320 0.001 0.000 0.287 56 K C -2.106 174.647 176.600 0.256 0.000 0.996 56 K CA -1.009 55.328 56.287 0.084 0.000 0.876 56 K CB 1.735 34.188 32.500 -0.079 0.000 1.496 56 K HN -0.053 nan 8.250 nan 0.000 0.415 57 V N 1.284 121.315 119.914 0.194 0.000 2.525 57 V HA 0.475 4.595 4.120 0.001 0.000 0.299 57 V C -1.136 175.068 176.094 0.184 0.000 1.034 57 V CA -0.725 61.696 62.300 0.202 0.000 0.863 57 V CB 1.764 33.647 31.823 0.100 0.000 0.999 57 V HN 0.606 nan 8.190 nan 0.000 0.423 58 V N 3.983 124.052 119.914 0.257 0.000 2.709 58 V HA 0.471 4.592 4.120 0.001 0.000 0.308 58 V C -0.076 176.108 176.094 0.149 0.000 1.062 58 V CA -1.135 61.286 62.300 0.203 0.000 0.901 58 V CB 2.162 34.155 31.823 0.283 0.000 1.003 58 V HN 0.866 nan 8.190 nan 0.000 0.425 59 K N 2.196 122.666 120.400 0.117 0.000 2.350 59 K HA 0.510 4.831 4.320 0.001 0.000 0.279 59 K C 0.545 177.215 176.600 0.117 0.000 1.027 59 K CA 0.361 56.736 56.287 0.146 0.000 0.969 59 K CB 1.022 33.630 32.500 0.180 0.000 0.954 59 K HN 0.912 nan 8.250 nan 0.000 0.474 60 G N 2.633 111.490 108.800 0.094 0.000 3.134 60 G HA2 0.370 4.330 3.960 0.001 0.000 0.158 60 G HA3 0.370 4.330 3.960 0.001 0.000 0.158 60 G C -0.098 174.808 174.900 0.010 0.000 1.334 60 G CA -0.486 44.635 45.100 0.035 0.000 1.001 60 G HN 0.747 nan 8.290 nan 0.000 0.600 61 G N -0.462 108.316 108.800 -0.038 0.000 2.594 61 G HA2 0.449 4.409 3.960 0.001 0.000 0.243 61 G HA3 0.449 4.409 3.960 0.001 0.000 0.243 61 G C 0.054 174.940 174.900 -0.022 0.000 1.229 61 G CA 0.939 46.018 45.100 -0.036 0.000 0.843 61 G HN 1.384 nan 8.290 nan 0.000 0.578 62 S N -0.836 114.856 115.700 -0.013 0.000 2.556 62 S HA 0.707 5.177 4.470 0.001 0.000 0.271 62 S C 0.035 174.631 174.600 -0.006 0.000 1.135 62 S CA -0.117 58.062 58.200 -0.034 0.000 0.858 62 S CB 1.501 64.677 63.200 -0.039 0.000 1.114 62 S HN 1.377 nan 8.310 nan 0.000 0.468 73 S N 0.691 116.366 115.700 -0.042 0.000 2.654 73 S HA 0.549 5.019 4.470 0.001 0.000 0.283 73 S C -0.296 174.224 174.600 -0.135 0.000 1.180 73 S CA -0.861 57.304 58.200 -0.059 0.000 1.021 73 S CB 1.952 65.130 63.200 -0.037 0.000 1.018 73 S HN 0.341 nan 8.310 nan 0.000 0.532 74 D N 0.365 120.681 120.400 -0.140 0.000 2.269 74 D HA 0.734 5.374 4.640 0.001 0.000 0.244 74 D C -0.607 175.543 176.300 -0.251 0.000 0.992 74 D CA -0.277 53.600 54.000 -0.204 0.000 0.894 74 D CB 2.048 42.776 40.800 -0.121 0.000 1.248 74 D HN 0.848 nan 8.370 nan 0.000 0.468 75 A N 1.333 123.939 122.820 -0.356 0.000 2.604 75 A HA 0.440 4.761 4.320 0.001 0.000 0.295 75 A C -1.519 175.978 177.584 -0.145 0.000 1.067 75 A CA -0.825 51.042 52.037 -0.284 0.000 0.683 75 A CB 1.583 20.310 19.000 -0.455 0.000 1.281 75 A HN 0.334 nan 8.150 nan 0.000 0.407 76 D N 0.599 120.990 120.400 -0.015 0.000 2.210 76 D HA 0.503 5.143 4.640 0.001 0.000 0.249 76 D C -0.991 175.396 176.300 0.145 0.000 1.062 76 D CA 0.160 54.184 54.000 0.039 0.000 0.891 76 D CB 1.952 42.753 40.800 0.002 0.000 1.186 76 D HN 0.345 nan 8.370 nan 0.000 0.432 77 L N 2.883 124.191 121.223 0.143 0.000 2.345 77 L HA 0.294 4.634 4.340 0.001 0.000 0.274 77 L C -1.217 175.674 176.870 0.034 0.000 0.999 77 L CA -0.679 54.239 54.840 0.129 0.000 0.849 77 L CB 1.561 43.695 42.059 0.124 0.000 1.220 77 L HN 0.077 nan 8.230 nan 0.000 0.422 78 V N 5.741 125.640 119.914 -0.025 0.000 2.461 78 V HA 0.363 4.483 4.120 0.001 0.000 0.275 78 V C -0.032 175.915 176.094 -0.245 0.000 1.047 78 V CA -0.566 61.597 62.300 -0.228 0.000 0.955 78 V CB 1.422 32.979 31.823 -0.444 0.000 0.988 78 V HN 0.466 nan 8.190 nan 0.000 0.471 79 V N 6.232 125.991 119.914 -0.258 0.000 2.328 79 V HA 0.419 4.539 4.120 0.001 0.000 0.278 79 V C -0.297 175.656 176.094 -0.235 0.000 1.021 79 V CA -0.403 61.832 62.300 -0.108 0.000 0.838 79 V CB 0.778 32.600 31.823 -0.002 0.000 0.999 79 V HN 0.628 nan 8.190 nan 0.000 0.447 80 F N 5.368 125.280 119.950 -0.064 0.000 2.384 80 F HA 0.584 5.111 4.527 0.001 0.000 0.338 80 F C 0.246 175.959 175.800 -0.145 0.000 1.103 80 F CA -0.473 57.452 58.000 -0.125 0.000 1.157 80 F CB 0.869 39.775 39.000 -0.157 0.000 1.167 80 F HN 0.205 nan 8.300 nan 0.000 0.529 81 L N 2.619 123.820 121.223 -0.037 0.000 2.362 81 L HA 0.560 4.900 4.340 0.001 0.000 0.275 81 L C 0.023 176.862 176.870 -0.051 0.000 0.998 81 L CA -0.842 53.907 54.840 -0.151 0.000 0.820 81 L CB 2.107 43.892 42.059 -0.457 0.000 1.270 81 L HN 0.684 nan 8.230 nan 0.000 0.415 82 T N -1.690 112.826 114.554 -0.062 0.000 2.912 82 T HA 0.463 4.813 4.350 0.001 0.000 0.280 82 T C 0.269 174.970 174.700 0.000 0.000 0.989 82 T CA -0.726 61.378 62.100 0.007 0.000 0.995 82 T CB 1.345 70.195 68.868 -0.030 0.000 1.077 82 T HN 0.555 nan 8.240 nan 0.000 0.531 83 K N -0.701 119.728 120.400 0.049 0.000 3.209 83 K HA -0.121 4.199 4.320 0.001 0.000 0.289 83 K C -0.249 176.285 176.600 -0.111 0.000 1.191 83 K CA 0.494 56.764 56.287 -0.029 0.000 0.851 83 K CB -2.457 30.011 32.500 -0.052 0.000 1.242 83 K HN 0.620 nan 8.250 nan 0.000 0.480 84 L N 0.598 121.707 121.223 -0.191 0.000 2.395 84 L HA 0.148 4.488 4.340 0.001 0.000 0.269 84 L C 2.129 178.697 176.870 -0.502 0.000 1.133 84 L CA 0.373 55.001 54.840 -0.353 0.000 0.812 84 L CB 0.921 42.707 42.059 -0.455 0.000 1.125 84 L HN 0.402 nan 8.230 nan 0.000 0.452 85 T N -2.510 111.842 114.554 -0.338 0.000 3.023 85 T HA 0.011 4.362 4.350 0.001 0.000 0.266 85 T C 0.617 175.104 174.700 -0.355 0.000 1.093 85 T CA 0.551 62.479 62.100 -0.286 0.000 1.129 85 T CB 0.007 68.778 68.868 -0.161 0.000 0.899 85 T HN 0.679 nan 8.240 nan 0.000 0.491 86 S N -1.438 113.984 115.700 -0.465 0.000 2.587 86 S HA 0.549 5.019 4.470 0.001 0.000 0.269 86 S C -0.141 174.130 174.600 -0.549 0.000 1.154 86 S CA -0.956 56.993 58.200 -0.418 0.000 0.824 86 S CB 0.175 63.277 63.200 -0.165 0.000 1.118 86 S HN -0.066 nan 8.310 nan 0.000 0.462 87 F N 1.144 120.773 119.950 -0.535 0.000 2.234 87 F HA 0.086 4.613 4.527 0.000 0.000 0.299 87 F C 2.619 178.092 175.800 -0.545 0.000 1.087 87 F CA 1.585 59.144 58.000 -0.736 0.000 1.340 87 F CB -0.304 37.788 39.000 -1.514 0.000 1.031 87 F HN 0.803 nan 8.300 nan 0.000 0.500 88 E N 0.796 120.932 120.200 -0.107 0.000 2.209 88 E HA -0.207 4.144 4.350 0.001 0.000 0.196 88 E C 1.625 178.305 176.600 0.133 0.000 0.993 88 E CA 1.578 58.091 56.400 0.188 0.000 0.819 88 E CB -0.472 29.330 29.700 0.169 0.000 0.745 88 E HN 0.300 nan 8.360 nan 0.000 0.477 89 D N 0.487 120.902 120.400 0.025 0.000 2.149 89 D HA -0.225 4.416 4.640 0.001 0.000 0.198 89 D C 1.817 178.234 176.300 0.194 0.000 0.990 89 D CA 1.593 55.626 54.000 0.055 0.000 0.839 89 D CB -0.394 40.409 40.800 0.005 0.000 0.948 89 D HN 0.632 nan 8.370 nan 0.000 0.460 90 Q N 0.203 120.151 119.800 0.246 0.000 2.364 90 Q HA -0.095 4.245 4.340 0.001 0.000 0.209 90 Q C 1.999 178.173 176.000 0.290 0.000 0.977 90 Q CA 0.876 56.890 55.803 0.352 0.000 0.885 90 Q CB -0.167 28.723 28.738 0.253 0.000 0.941 90 Q HN 0.332 nan 8.270 nan 0.000 0.464 91 L N -0.345 121.021 121.223 0.237 0.000 2.269 91 L HA 0.133 4.473 4.340 0.001 0.000 0.200 91 L C 2.757 179.682 176.870 0.092 0.000 1.069 91 L CA 0.425 55.372 54.840 0.179 0.000 0.804 91 L CB -0.295 41.893 42.059 0.215 0.000 0.987 91 L HN 0.108 nan 8.230 nan 0.000 0.468 92 R N 0.948 121.487 120.500 0.065 0.000 2.081 92 R HA -0.082 4.258 4.340 0.001 0.000 0.235 92 R C 1.608 177.857 176.300 -0.083 0.000 1.131 92 R CA 1.332 57.432 56.100 -0.001 0.000 0.960 92 R CB 0.108 30.406 30.300 -0.005 0.000 0.856 92 R HN 0.243 nan 8.270 nan 0.000 0.436 93 R N -0.243 120.149 120.500 -0.181 0.000 2.515 93 R HA 0.139 4.479 4.340 0.001 0.000 0.294 93 R C 1.582 177.600 176.300 -0.471 0.000 1.021 93 R CA -0.254 55.567 56.100 -0.465 0.000 1.081 93 R CB 0.191 29.938 30.300 -0.922 0.000 1.263 93 R HN 0.169 nan 8.270 nan 0.000 0.557 94 R N 0.973 121.413 120.500 -0.100 0.000 2.096 94 R HA -0.154 4.186 4.340 0.001 0.000 0.240 94 R C 1.963 178.290 176.300 0.046 0.000 1.139 94 R CA 2.027 58.171 56.100 0.073 0.000 0.952 94 R CB -0.458 29.900 30.300 0.096 0.000 0.854 94 R HN 0.361 nan 8.270 nan 0.000 0.436 95 G N 0.553 109.345 108.800 -0.013 0.000 2.446 95 G HA2 -0.344 3.617 3.960 0.001 0.000 0.217 95 G HA3 -0.344 3.617 3.960 0.001 0.000 0.217 95 G C 1.273 176.177 174.900 0.007 0.000 1.168 95 G CA 0.938 46.041 45.100 0.005 0.000 0.771 95 G HN 0.545 nan 8.290 nan 0.000 0.551 96 E N -0.110 120.041 120.200 -0.082 0.000 2.038 96 E HA -0.140 4.210 4.350 0.001 0.000 0.195 96 E C 2.252 178.948 176.600 0.160 0.000 1.000 96 E CA 0.879 57.251 56.400 -0.046 0.000 0.803 96 E CB -0.337 29.228 29.700 -0.224 0.000 0.750 96 E HN 0.569 nan 8.360 nan 0.000 0.448 97 F N 0.634 120.705 119.950 0.202 0.000 2.095 97 F HA -0.239 4.288 4.527 0.001 0.000 0.298 97 F C 2.509 178.420 175.800 0.185 0.000 1.104 97 F CA 0.101 58.283 58.000 0.303 0.000 1.232 97 F CB -0.113 39.020 39.000 0.223 0.000 0.987 97 F HN 0.146 nan 8.300 nan 0.000 0.475 98 I N 0.127 120.882 120.570 0.308 0.000 2.264 98 I HA -0.255 3.915 4.170 0.001 0.000 0.248 98 I C 2.350 178.542 176.117 0.125 0.000 1.111 98 I CA 1.412 62.824 61.300 0.186 0.000 1.382 98 I CB -1.149 36.932 38.000 0.136 0.000 1.060 98 I HN 0.265 nan 8.210 nan 0.000 0.418 99 Q N 0.176 120.039 119.800 0.105 0.000 2.119 99 Q HA -0.218 4.122 4.340 0.001 0.000 0.201 99 Q C 2.108 178.117 176.000 0.014 0.000 0.972 99 Q CA 1.314 57.149 55.803 0.054 0.000 0.847 99 Q CB -0.286 28.478 28.738 0.043 0.000 0.903 99 Q HN 0.485 nan 8.270 nan 0.000 0.433 100 E N 0.823 121.017 120.200 -0.009 0.000 2.072 100 E HA -0.067 4.283 4.350 0.001 0.000 0.191 100 E C 1.900 178.402 176.600 -0.163 0.000 0.985 100 E CA 0.794 57.075 56.400 -0.199 0.000 0.801 100 E CB -0.226 29.104 29.700 -0.616 0.000 0.750 100 E HN 0.335 nan 8.360 nan 0.000 0.452 101 I N 0.194 120.737 120.570 -0.046 0.000 2.252 101 I HA -0.213 3.957 4.170 0.001 0.000 0.245 101 I C 2.740 178.877 176.117 0.033 0.000 1.102 101 I CA 1.162 62.472 61.300 0.016 0.000 1.385 101 I CB -0.323 37.736 38.000 0.098 0.000 1.064 101 I HN 0.118 nan 8.210 nan 0.000 0.414 102 R N 1.331 121.856 120.500 0.042 0.000 2.073 102 R HA -0.224 4.117 4.340 0.001 0.000 0.234 102 R C 2.520 178.822 176.300 0.002 0.000 1.134 102 R CA 1.691 57.814 56.100 0.038 0.000 0.952 102 R CB -0.264 30.062 30.300 0.043 0.000 0.850 102 R HN 0.220 nan 8.270 nan 0.000 0.433 103 R N -0.039 120.455 120.500 -0.010 0.000 2.083 103 R HA -0.163 4.177 4.340 0.001 0.000 0.237 103 R C 2.014 178.317 176.300 0.005 0.000 1.137 103 R CA 1.882 57.972 56.100 -0.016 0.000 0.951 103 R CB -0.034 30.248 30.300 -0.030 0.000 0.851 103 R HN 0.291 nan 8.270 nan 0.000 0.434 104 Q N 0.390 120.208 119.800 0.030 0.000 2.187 104 Q HA -0.051 4.290 4.340 0.001 0.000 0.199 104 Q C 2.225 178.263 176.000 0.062 0.000 0.957 104 Q CA 0.860 56.755 55.803 0.153 0.000 0.857 104 Q CB -0.101 28.754 28.738 0.195 0.000 0.929 104 Q HN 0.428 nan 8.270 nan 0.000 0.453 105 L N 0.654 121.871 121.223 -0.010 0.000 2.083 105 L HA -0.179 4.162 4.340 0.001 0.000 0.209 105 L C 2.171 178.900 176.870 -0.236 0.000 1.083 105 L CA 1.198 55.987 54.840 -0.086 0.000 0.752 105 L CB -0.207 41.834 42.059 -0.031 0.000 0.899 105 L HN 0.269 nan 8.230 nan 0.000 0.433 106 E N -0.183 119.907 120.200 -0.184 0.000 2.152 106 E HA -0.164 4.186 4.350 0.001 0.000 0.192 106 E C 2.249 178.719 176.600 -0.216 0.000 0.983 106 E CA 0.986 57.245 56.400 -0.235 0.000 0.818 106 E CB -0.056 29.563 29.700 -0.136 0.000 0.758 106 E HN 0.487 nan 8.360 nan 0.000 0.467 107 A N 0.976 123.718 122.820 -0.129 0.000 1.930 107 A HA -0.183 4.137 4.320 0.001 0.000 0.217 107 A C 2.390 179.805 177.584 -0.281 0.000 1.175 107 A CA 1.132 53.137 52.037 -0.053 0.000 0.627 107 A CB -0.983 18.133 19.000 0.194 0.000 0.815 107 A HN 0.439 nan 8.150 nan 0.000 0.443 108 C N -0.676 118.174 119.300 -0.749 0.000 2.432 108 C HA -0.145 4.315 4.460 0.001 0.000 0.277 108 C C 2.762 177.558 174.990 -0.323 0.000 1.249 108 C CA 1.699 60.039 59.018 -1.130 0.000 1.725 108 C CB -1.241 25.858 27.740 -1.067 0.000 2.028 108 C HN 0.728 nan 8.230 nan 0.000 0.477 109 Q N 0.069 119.643 119.800 -0.377 0.000 2.135 109 Q HA -0.245 4.095 4.340 0.001 0.000 0.204 109 Q C 2.549 178.444 176.000 -0.175 0.000 0.981 109 Q CA 1.736 57.279 55.803 -0.435 0.000 0.856 109 Q CB -0.356 27.812 28.738 -0.951 0.000 0.902 109 Q HN 0.730 nan 8.270 nan 0.000 0.425 110 R N -0.048 120.347 120.500 -0.176 0.000 2.073 110 R HA -0.114 4.227 4.340 0.001 0.000 0.229 110 R C 1.556 177.835 176.300 -0.034 0.000 1.120 110 R CA 1.683 57.730 56.100 -0.089 0.000 0.967 110 R CB 0.104 30.358 30.300 -0.076 0.000 0.862 110 R HN 0.319 nan 8.270 nan 0.000 0.436 111 E N -0.500 119.682 120.200 -0.030 0.000 2.276 111 E HA 0.009 4.360 4.350 0.001 0.000 0.193 111 E C 0.146 176.749 176.600 0.005 0.000 0.983 111 E CA 0.259 56.670 56.400 0.019 0.000 0.861 111 E CB 0.436 30.199 29.700 0.104 0.000 0.817 111 E HN 0.306 nan 8.360 nan 0.000 0.485 112 Q N 0.940 120.724 119.800 -0.026 0.000 2.266 112 Q HA 0.291 4.632 4.340 0.001 0.000 0.261 112 Q C -0.423 175.501 176.000 -0.128 0.000 0.985 112 Q CA -0.508 55.217 55.803 -0.129 0.000 0.873 112 Q CB 1.695 30.257 28.738 -0.293 0.000 1.306 112 Q HN -0.154 nan 8.270 nan 0.000 0.447 113 K N 1.873 122.130 120.400 -0.237 0.000 2.159 113 K HA 0.536 4.856 4.320 0.001 0.000 0.266 113 K C -0.691 175.732 176.600 -0.295 0.000 0.975 113 K CA -0.270 55.954 56.287 -0.104 0.000 0.865 113 K CB 0.686 33.158 32.500 -0.046 0.000 1.087 113 K HN 0.365 nan 8.250 nan 0.000 0.446 114 F N 0.526 120.505 119.950 0.048 0.000 2.598 114 F HA 0.379 4.906 4.527 0.001 0.000 0.327 114 F C 1.490 177.322 175.800 0.052 0.000 1.057 114 F CA -0.890 57.137 58.000 0.046 0.000 0.957 114 F CB 1.370 40.410 39.000 0.066 0.000 1.278 114 F HN 0.320 nan 8.300 nan 0.000 0.484 115 K N 0.381 120.923 120.400 0.236 0.000 2.459 115 K HA 0.155 4.475 4.320 0.001 0.000 0.193 115 K C -0.160 176.554 176.600 0.191 0.000 1.030 115 K CA 0.407 56.791 56.287 0.162 0.000 1.026 115 K CB 0.175 32.744 32.500 0.115 0.000 0.809 115 K HN 0.414 nan 8.250 nan 0.000 0.504 116 V N -2.769 117.290 119.914 0.242 0.000 3.074 116 V HA 0.387 4.507 4.120 0.001 0.000 0.314 116 V C -0.196 176.025 176.094 0.211 0.000 1.117 116 V CA -1.105 61.336 62.300 0.235 0.000 1.014 116 V CB 1.788 33.771 31.823 0.267 0.000 1.057 116 V HN -0.179 nan 8.190 nan 0.000 0.438 117 T N 3.185 117.851 114.554 0.187 0.000 2.794 117 T HA 0.394 4.745 4.350 0.001 0.000 0.296 117 T C -0.680 174.130 174.700 0.184 0.000 0.949 117 T CA 0.319 62.515 62.100 0.160 0.000 1.101 117 T CB 0.015 68.957 68.868 0.124 0.000 0.905 117 T HN 0.665 nan 8.240 nan 0.000 0.516 118 F N 3.493 123.385 119.950 -0.098 0.000 2.427 118 F HA 0.446 4.974 4.527 0.001 0.000 0.348 118 F C 0.057 175.792 175.800 -0.108 0.000 1.125 118 F CA -0.859 57.011 58.000 -0.216 0.000 0.989 118 F CB 0.709 39.292 39.000 -0.695 0.000 1.165 118 F HN 0.499 nan 8.300 nan 0.000 0.442 119 E N 6.761 127.164 120.200 0.338 0.000 2.279 119 E HA 0.284 4.634 4.350 0.001 0.000 0.252 119 E C -1.572 175.122 176.600 0.158 0.000 0.894 119 E CA -0.655 55.791 56.400 0.076 0.000 0.785 119 E CB 2.067 31.822 29.700 0.092 0.000 1.237 119 E HN 0.501 nan 8.360 nan 0.000 0.418 120 V N 4.653 124.542 119.914 -0.041 0.000 2.521 120 V HA 0.014 4.135 4.120 0.001 0.000 0.286 120 V C 0.447 176.593 176.094 0.086 0.000 1.034 120 V CA -0.182 62.175 62.300 0.095 0.000 1.045 120 V CB 1.048 32.834 31.823 -0.061 0.000 0.974 120 V HN 0.677 nan 8.190 nan 0.000 0.480 121 Q N 2.877 122.761 119.800 0.139 0.000 2.327 121 Q HA 0.271 4.612 4.340 0.001 0.000 0.254 121 Q C 0.409 176.444 176.000 0.058 0.000 0.952 121 Q CA -0.075 55.780 55.803 0.086 0.000 0.884 121 Q CB 1.294 30.084 28.738 0.088 0.000 1.224 121 Q HN 0.927 nan 8.270 nan 0.000 0.422 122 S N 2.064 117.785 115.700 0.035 0.000 2.576 122 S HA 0.453 4.923 4.470 0.001 0.000 0.276 122 S C -1.837 172.780 174.600 0.029 0.000 1.339 122 S CA -1.053 57.162 58.200 0.025 0.000 1.039 122 S CB -0.078 63.130 63.200 0.014 0.000 0.902 122 S HN 0.336 nan 8.310 nan 0.000 0.516 131 L N 2.035 123.306 121.223 0.080 0.000 2.464 131 L HA 0.927 5.268 4.340 0.001 0.000 0.266 131 L C -0.281 176.663 176.870 0.125 0.000 0.965 131 L CA 0.537 55.441 54.840 0.107 0.000 0.833 131 L CB 2.174 44.309 42.059 0.127 0.000 1.296 131 L HN 1.639 nan 8.230 nan 0.000 0.405 132 S N 3.163 118.950 115.700 0.146 0.000 2.570 132 S HA 0.900 5.370 4.470 0.001 0.000 0.270 132 S C -1.010 173.743 174.600 0.255 0.000 1.149 132 S CA -0.644 57.635 58.200 0.131 0.000 0.837 132 S CB 1.592 64.815 63.200 0.038 0.000 1.124 132 S HN 0.933 nan 8.310 nan 0.000 0.465 133 F N -0.784 119.271 119.950 0.175 0.000 2.613 133 F HA 0.886 5.413 4.527 0.001 0.000 0.310 133 F C -1.721 174.218 175.800 0.232 0.000 1.085 133 F CA -1.254 56.879 58.000 0.221 0.000 0.945 133 F CB 1.122 40.339 39.000 0.362 0.000 1.298 133 F HN 0.473 nan 8.300 nan 0.000 0.455 134 V N 3.522 123.673 119.914 0.394 0.000 2.495 134 V HA 0.472 4.592 4.120 0.001 0.000 0.298 134 V C -0.382 175.930 176.094 0.363 0.000 1.031 134 V CA -0.764 61.688 62.300 0.254 0.000 0.871 134 V CB 1.695 33.610 31.823 0.154 0.000 0.988 134 V HN 0.748 nan 8.190 nan 0.000 0.432 135 L N 5.006 126.428 121.223 0.330 0.000 2.287 135 L HA 0.703 5.043 4.340 0.001 0.000 0.287 135 L C 0.135 177.255 176.870 0.416 0.000 1.022 135 L CA -0.005 55.031 54.840 0.327 0.000 0.814 135 L CB 1.761 43.995 42.059 0.292 0.000 1.217 135 L HN 0.855 nan 8.230 nan 0.000 0.420 136 S N 1.211 117.109 115.700 0.329 0.000 2.627 136 S HA 0.659 5.130 4.470 0.001 0.000 0.283 136 S C -0.693 174.003 174.600 0.160 0.000 1.127 136 S CA -0.791 57.528 58.200 0.198 0.000 0.863 136 S CB 2.204 65.450 63.200 0.076 0.000 1.121 136 S HN 0.402 nan 8.310 nan 0.000 0.479 137 S N 1.037 116.684 115.700 -0.089 0.000 2.774 137 S HA 0.547 5.018 4.470 0.001 0.000 0.297 137 S C -2.376 172.171 174.600 -0.088 0.000 1.143 137 S CA -1.465 56.705 58.200 -0.050 0.000 1.090 137 S CB 1.076 64.211 63.200 -0.108 0.000 1.019 137 S HN 0.501 nan 8.310 nan 0.000 0.482 138 P HA -0.051 nan 4.420 nan 0.000 0.218 138 P C 1.175 178.455 177.300 -0.033 0.000 1.149 138 P CA 0.740 63.824 63.100 -0.026 0.000 0.817 138 P CB 0.214 31.915 31.700 0.002 0.000 0.785 139 Q N -1.177 118.611 119.800 -0.019 0.000 2.415 139 Q HA 0.131 4.472 4.340 0.001 0.000 0.206 139 Q C 1.176 177.155 176.000 -0.035 0.000 0.946 139 Q CA 0.681 56.475 55.803 -0.015 0.000 0.951 139 Q CB -0.010 28.734 28.738 0.010 0.000 1.026 139 Q HN 0.366 nan 8.270 nan 0.000 0.510 140 L N -1.627 119.548 121.223 -0.080 0.000 3.327 140 L HA 0.152 4.492 4.340 0.001 0.000 0.299 140 L C -0.041 176.739 176.870 -0.150 0.000 1.201 140 L CA -0.048 54.726 54.840 -0.111 0.000 1.059 140 L CB 0.575 42.547 42.059 -0.145 0.000 1.488 140 L HN 0.020 nan 8.230 nan 0.000 0.609 141 Q N 1.346 121.056 119.800 -0.149 0.000 2.463 141 Q HA -0.197 4.143 4.340 0.001 0.000 0.299 141 Q C -0.275 175.604 176.000 -0.201 0.000 1.353 141 Q CA 0.779 56.499 55.803 -0.138 0.000 0.828 141 Q CB -1.134 27.551 28.738 -0.088 0.000 1.157 141 Q HN 0.520 nan 8.270 nan 0.000 0.436 142 Q N -0.043 119.548 119.800 -0.348 0.000 2.416 142 Q HA 0.546 4.886 4.340 0.001 0.000 0.281 142 Q C -0.964 174.674 176.000 -0.603 0.000 1.067 142 Q CA -0.579 54.934 55.803 -0.484 0.000 0.809 142 Q CB 2.279 30.613 28.738 -0.673 0.000 1.418 142 Q HN 0.356 nan 8.270 nan 0.000 0.411 143 E N -0.517 119.508 120.200 -0.292 0.000 2.401 143 E HA 0.641 4.991 4.350 0.001 0.000 0.280 143 E C -1.561 175.112 176.600 0.123 0.000 1.039 143 E CA -0.819 55.577 56.400 -0.007 0.000 0.814 143 E CB 1.663 31.361 29.700 -0.003 0.000 1.275 143 E HN 0.208 nan 8.360 nan 0.000 0.448 144 V N 0.921 120.939 119.914 0.173 0.000 2.638 144 V HA 0.361 4.481 4.120 0.001 0.000 0.306 144 V C -0.852 175.103 176.094 -0.232 0.000 1.052 144 V CA -0.713 61.530 62.300 -0.096 0.000 0.885 144 V CB 1.698 33.386 31.823 -0.226 0.000 0.999 144 V HN 0.794 nan 8.190 nan 0.000 0.424 145 E N 3.719 123.725 120.200 -0.324 0.000 2.134 145 E HA 0.521 4.871 4.350 0.001 0.000 0.278 145 E C -1.590 174.709 176.600 -0.502 0.000 0.959 145 E CA -0.505 55.722 56.400 -0.288 0.000 0.783 145 E CB 0.915 30.528 29.700 -0.146 0.000 1.095 145 E HN 0.496 nan 8.360 nan 0.000 0.399 146 F N 3.045 122.682 119.950 -0.522 0.000 2.410 146 F HA 0.195 4.722 4.527 0.001 0.000 0.349 146 F C 0.397 175.972 175.800 -0.375 0.000 1.117 146 F CA -0.697 56.973 58.000 -0.550 0.000 1.104 146 F CB 1.143 39.548 39.000 -0.991 0.000 1.122 146 F HN 0.426 nan 8.300 nan 0.000 0.483 147 D N 3.185 123.557 120.400 -0.048 0.000 2.313 147 D HA 0.269 4.910 4.640 0.001 0.000 0.239 147 D C -0.823 175.506 176.300 0.048 0.000 1.142 147 D CA -0.180 53.818 54.000 -0.004 0.000 0.847 147 D CB 1.155 41.946 40.800 -0.016 0.000 1.082 147 D HN 0.164 nan 8.370 nan 0.000 0.480 148 V N 5.643 125.610 119.914 0.087 0.000 2.455 148 V HA 0.212 4.332 4.120 0.001 0.000 0.273 148 V C 0.294 176.431 176.094 0.070 0.000 1.045 148 V CA -0.323 62.044 62.300 0.113 0.000 0.976 148 V CB 0.555 32.486 31.823 0.181 0.000 0.993 148 V HN 0.446 nan 8.190 nan 0.000 0.475 149 L N 7.927 129.166 121.223 0.027 0.000 2.316 149 L HA 0.468 4.809 4.340 0.001 0.000 0.280 149 L C -2.613 174.225 176.870 -0.054 0.000 1.006 149 L CA -1.785 53.053 54.840 -0.003 0.000 0.836 149 L CB 2.056 44.095 42.059 -0.032 0.000 1.221 149 L HN 0.409 nan 8.230 nan 0.000 0.418 150 P HA 0.367 nan 4.420 nan 0.000 0.280 150 P C -0.944 176.313 177.300 -0.072 0.000 1.244 150 P CA -0.167 62.917 63.100 -0.025 0.000 0.784 150 P CB 1.460 33.242 31.700 0.137 0.000 0.913 151 A N 3.119 125.819 122.820 -0.200 0.000 2.547 151 A HA 0.544 4.865 4.320 0.001 0.000 0.297 151 A C -1.210 176.316 177.584 -0.098 0.000 1.056 151 A CA -0.572 51.372 52.037 -0.155 0.000 0.688 151 A CB 0.668 19.465 19.000 -0.338 0.000 1.282 151 A HN 0.422 nan 8.150 nan 0.000 0.400 152 F N 1.922 121.768 119.950 -0.174 0.000 2.538 152 F HA 0.327 4.854 4.527 0.000 0.000 0.371 152 F C 0.391 176.106 175.800 -0.141 0.000 1.087 152 F CA -0.280 57.569 58.000 -0.252 0.000 1.250 152 F CB 0.682 39.392 39.000 -0.484 0.000 1.110 152 F HN 0.567 nan 8.300 nan 0.000 0.570 153 D N 5.533 125.564 120.400 -0.616 0.000 2.608 153 D HA 0.229 4.869 4.640 0.001 0.000 0.224 153 D C 1.010 176.549 176.300 -1.269 0.000 1.123 153 D CA 0.468 54.106 54.000 -0.602 0.000 1.030 153 D CB 0.323 40.938 40.800 -0.308 0.000 1.093 153 D HN 0.694 nan 8.370 nan 0.000 0.497 154 A N 3.111 125.064 122.820 -1.446 0.000 1.972 154 A HA -0.122 4.199 4.320 0.001 0.000 0.219 154 A C 2.215 179.491 177.584 -0.513 0.000 1.169 154 A CA 0.781 52.148 52.037 -1.116 0.000 0.635 154 A CB -0.258 18.446 19.000 -0.494 0.000 0.810 154 A HN 0.601 nan 8.150 nan 0.000 0.446 155 L N -1.563 119.387 121.223 -0.456 0.000 2.179 155 L HA 0.121 4.461 4.340 0.001 0.000 0.208 155 L C 1.938 178.700 176.870 -0.179 0.000 1.096 155 L CA 0.531 55.222 54.840 -0.249 0.000 0.779 155 L CB -1.108 40.799 42.059 -0.254 0.000 0.922 155 L HN 0.652 nan 8.230 nan 0.000 0.443 156 G N 0.093 108.734 108.800 -0.266 0.000 2.574 156 G HA2 -0.424 3.537 3.960 0.001 0.000 0.286 156 G HA3 -0.424 3.537 3.960 0.001 0.000 0.286 156 G C 0.002 174.836 174.900 -0.109 0.000 1.212 156 G CA 0.274 45.265 45.100 -0.181 0.000 0.979 156 G HN 0.322 nan 8.290 nan 0.000 0.557 157 Q N 0.228 119.990 119.800 -0.064 0.000 2.300 157 Q HA 0.464 4.805 4.340 0.001 0.000 0.262 157 Q C -0.709 175.307 176.000 0.027 0.000 1.109 157 Q CA 0.242 56.018 55.803 -0.045 0.000 0.905 157 Q CB -0.059 28.638 28.738 -0.068 0.000 1.280 157 Q HN 0.640 nan 8.270 nan 0.000 0.426 158 W N 3.796 125.011 121.300 -0.142 0.000 2.736 158 W HA 0.624 5.285 4.660 0.000 0.000 0.335 158 W C -1.103 175.364 176.519 -0.086 0.000 1.059 158 W CA -0.559 56.725 57.345 -0.102 0.000 1.226 158 W CB 1.661 31.068 29.460 -0.089 0.000 1.416 158 W HN 0.602 nan 8.180 nan 0.000 0.505 159 T N 3.332 117.175 114.554 -1.185 0.000 2.886 159 T HA 0.571 4.921 4.350 0.001 0.000 0.292 159 T C -2.786 171.067 174.700 -1.412 0.000 1.012 159 T CA -2.331 59.133 62.100 -1.060 0.000 0.982 159 T CB 1.811 70.310 68.868 -0.615 0.000 1.018 159 T HN 0.169 nan 8.240 nan 0.000 0.451 160 P HA 0.285 nan 4.420 nan 0.000 0.264 160 P C 1.238 178.512 177.300 -0.043 0.000 1.179 160 P CA 1.466 64.267 63.100 -0.498 0.000 0.763 160 P CB 0.137 31.742 31.700 -0.158 0.000 0.806 161 G N 0.329 109.228 108.800 0.165 0.000 2.217 161 G HA2 -0.221 3.739 3.960 0.001 0.000 0.246 161 G HA3 -0.221 3.739 3.960 0.001 0.000 0.246 161 G C -0.471 174.446 174.900 0.028 0.000 0.990 161 G CA -0.367 44.796 45.100 0.105 0.000 0.627 161 G HN 0.439 nan 8.290 nan 0.000 0.522 162 Y N 0.802 121.178 120.300 0.127 0.000 2.429 162 Y HA 0.647 5.198 4.550 0.001 0.000 0.342 162 Y C 0.632 176.829 175.900 0.494 0.000 1.004 162 Y CA -1.151 57.074 58.100 0.207 0.000 1.075 162 Y CB 1.371 39.877 38.460 0.077 0.000 1.214 162 Y HN -0.015 nan 8.280 nan 0.000 0.455 163 K N 3.958 124.661 120.400 0.505 0.000 2.249 163 K HA 0.330 4.650 4.320 0.001 0.000 0.280 163 K C -2.472 174.434 176.600 0.509 0.000 1.033 163 K CA -1.651 54.943 56.287 0.511 0.000 0.946 163 K CB 0.459 33.160 32.500 0.334 0.000 1.005 163 K HN 0.333 nan 8.250 nan 0.000 0.469 164 P HA -0.109 nan 4.420 nan 0.000 0.269 164 P C -0.525 176.920 177.300 0.242 0.000 1.217 164 P CA -0.199 63.083 63.100 0.303 0.000 0.783 164 P CB 0.399 32.132 31.700 0.054 0.000 0.898 165 N N 3.463 122.263 118.700 0.167 0.000 2.411 165 N HA -0.035 4.706 4.740 0.001 0.000 0.265 165 N C -1.251 174.341 175.510 0.138 0.000 1.266 165 N CA -1.182 51.955 53.050 0.145 0.000 0.889 165 N CB 0.283 38.831 38.487 0.102 0.000 1.069 165 N HN 0.233 nan 8.380 nan 0.000 0.476 166 P HA -0.164 nan 4.420 nan 0.000 0.220 166 P C 0.758 178.163 177.300 0.174 0.000 1.144 166 P CA 0.996 64.238 63.100 0.237 0.000 0.800 166 P CB 0.476 32.298 31.700 0.202 0.000 0.772 167 E N 0.221 120.494 120.200 0.122 0.000 2.204 167 E HA -0.120 4.231 4.350 0.001 0.000 0.195 167 E C 2.006 178.671 176.600 0.109 0.000 0.990 167 E CA 0.702 57.166 56.400 0.106 0.000 0.821 167 E CB -1.098 28.655 29.700 0.087 0.000 0.750 167 E HN 0.255 nan 8.360 nan 0.000 0.477 168 I N -0.590 120.018 120.570 0.064 0.000 2.179 168 I HA -0.302 3.869 4.170 0.001 0.000 0.242 168 I C 1.641 177.814 176.117 0.094 0.000 1.088 168 I CA 1.267 62.596 61.300 0.048 0.000 1.357 168 I CB -0.301 37.636 38.000 -0.106 0.000 1.051 168 I HN 0.198 nan 8.210 nan 0.000 0.409 169 Y N -0.386 119.988 120.300 0.125 0.000 2.314 169 Y HA -0.146 4.404 4.550 0.000 0.000 0.293 169 Y C 2.536 178.435 175.900 -0.002 0.000 1.129 169 Y CA 0.390 58.491 58.100 0.002 0.000 1.201 169 Y CB -0.238 38.151 38.460 -0.120 0.000 0.999 169 Y HN -0.096 nan 8.280 nan 0.000 0.541 170 V N 0.331 120.351 119.914 0.178 0.000 2.287 170 V HA -0.365 3.755 4.120 0.001 0.000 0.248 170 V C 2.361 178.521 176.094 0.111 0.000 1.053 170 V CA 2.255 64.622 62.300 0.111 0.000 1.027 170 V CB -0.614 31.267 31.823 0.097 0.000 0.646 170 V HN 0.462 nan 8.190 nan 0.000 0.447 171 Q N -0.668 119.227 119.800 0.158 0.000 2.084 171 Q HA -0.243 4.097 4.340 0.001 0.000 0.202 171 Q C 2.280 178.394 176.000 0.190 0.000 0.978 171 Q CA 2.043 57.963 55.803 0.195 0.000 0.844 171 Q CB -0.170 28.735 28.738 0.279 0.000 0.898 171 Q HN 0.570 nan 8.270 nan 0.000 0.426 172 L N 0.806 122.121 121.223 0.152 0.000 1.989 172 L HA -0.191 4.150 4.340 0.001 0.000 0.211 172 L C 2.123 178.944 176.870 -0.082 0.000 1.071 172 L CA 1.712 56.453 54.840 -0.167 0.000 0.749 172 L CB -0.521 41.473 42.059 -0.109 0.000 0.890 172 L HN 0.298 nan 8.230 nan 0.000 0.431 173 I N -0.498 120.063 120.570 -0.014 0.000 2.163 173 I HA -0.365 3.805 4.170 0.001 0.000 0.243 173 I C 2.507 178.626 176.117 0.003 0.000 1.085 173 I CA 1.682 62.967 61.300 -0.025 0.000 1.347 173 I CB -0.478 37.500 38.000 -0.036 0.000 1.044 173 I HN 0.290 nan 8.210 nan 0.000 0.408 174 K N 0.415 120.831 120.400 0.028 0.000 2.020 174 K HA -0.274 4.046 4.320 0.001 0.000 0.212 174 K C 2.142 178.770 176.600 0.048 0.000 1.050 174 K CA 1.930 58.240 56.287 0.039 0.000 0.929 174 K CB -0.268 32.264 32.500 0.053 0.000 0.714 174 K HN 0.349 nan 8.250 nan 0.000 0.443 175 E N 0.362 120.599 120.200 0.062 0.000 2.072 175 E HA -0.172 4.178 4.350 0.001 0.000 0.191 175 E C 2.096 178.767 176.600 0.118 0.000 0.985 175 E CA 1.072 57.525 56.400 0.089 0.000 0.801 175 E CB 0.037 29.803 29.700 0.110 0.000 0.750 175 E HN 0.323 nan 8.360 nan 0.000 0.452 176 C N 0.974 120.337 119.300 0.104 0.000 2.413 176 C HA -0.100 4.360 4.460 0.001 0.000 0.276 176 C C 2.475 177.500 174.990 0.059 0.000 1.248 176 C CA 0.765 59.854 59.018 0.117 0.000 1.742 176 C CB -0.667 27.111 27.740 0.063 0.000 2.017 176 C HN 0.423 nan 8.230 nan 0.000 0.481 177 K N 0.477 120.898 120.400 0.034 0.000 2.026 177 K HA -0.169 4.152 4.320 0.001 0.000 0.208 177 K C 2.375 178.993 176.600 0.030 0.000 1.048 177 K CA 1.725 58.024 56.287 0.020 0.000 0.929 177 K CB -0.446 32.061 32.500 0.011 0.000 0.713 177 K HN 0.438 nan 8.250 nan 0.000 0.439 178 S N 0.846 116.571 115.700 0.042 0.000 2.359 178 S HA -0.137 4.333 4.470 0.001 0.000 0.224 178 S C 1.853 176.484 174.600 0.050 0.000 1.035 178 S CA 1.280 59.507 58.200 0.044 0.000 1.018 178 S CB -0.010 63.220 63.200 0.050 0.000 0.876 178 S HN 0.245 nan 8.310 nan 0.000 0.448 179 R N -0.088 120.457 120.500 0.075 0.000 2.297 179 R HA 0.224 4.565 4.340 0.001 0.000 0.197 179 R C 1.392 177.720 176.300 0.047 0.000 0.943 179 R CA 0.516 56.663 56.100 0.078 0.000 1.038 179 R CB -0.163 30.220 30.300 0.139 0.000 0.957 179 R HN 0.509 nan 8.270 nan 0.000 0.484 180 G N 2.166 110.986 108.800 0.034 0.000 2.246 180 G HA2 -0.307 3.654 3.960 0.001 0.000 0.273 180 G HA3 -0.307 3.654 3.960 0.001 0.000 0.273 180 G C 0.159 175.049 174.900 -0.017 0.000 1.055 180 G CA 0.275 45.379 45.100 0.007 0.000 0.851 180 G HN 0.330 nan 8.290 nan 0.000 0.500 181 K N -0.145 120.244 120.400 -0.019 0.000 2.832 181 K HA 0.233 4.554 4.320 0.001 0.000 0.211 181 K C 0.302 176.819 176.600 -0.138 0.000 1.112 181 K CA -0.484 55.730 56.287 -0.122 0.000 1.108 181 K CB 0.505 32.868 32.500 -0.227 0.000 0.899 181 K HN 0.392 nan 8.250 nan 0.000 0.464 182 E N 0.552 120.713 120.200 -0.065 0.000 2.529 182 E HA -0.024 4.326 4.350 0.001 0.000 0.259 182 E C 1.196 177.754 176.600 -0.070 0.000 0.966 182 E CA 1.279 57.647 56.400 -0.054 0.000 0.937 182 E CB 0.207 29.880 29.700 -0.044 0.000 0.923 182 E HN 0.481 nan 8.360 nan 0.000 0.468 183 G N 3.052 111.823 108.800 -0.048 0.000 2.168 183 G HA2 -0.402 3.558 3.960 0.001 0.000 0.263 183 G HA3 -0.402 3.558 3.960 0.001 0.000 0.263 183 G C 0.666 175.532 174.900 -0.057 0.000 0.977 183 G CA 0.594 45.682 45.100 -0.020 0.000 0.659 183 G HN 0.602 nan 8.290 nan 0.000 0.533 184 E N -1.070 119.003 120.200 -0.212 0.000 2.479 184 E HA 0.303 4.653 4.350 0.001 0.000 0.193 184 E C 0.804 177.148 176.600 -0.426 0.000 1.049 184 E CA -0.098 56.090 56.400 -0.354 0.000 0.870 184 E CB 0.067 29.465 29.700 -0.503 0.000 0.944 184 E HN 0.645 nan 8.360 nan 0.000 0.492 185 F N -0.565 119.449 119.950 0.107 0.000 2.698 185 F HA 0.191 4.718 4.527 0.001 0.000 0.304 185 F C 1.695 177.650 175.800 0.258 0.000 1.108 185 F CA -0.366 57.742 58.000 0.180 0.000 1.263 185 F CB 0.869 39.973 39.000 0.174 0.000 1.013 185 F HN -0.112 nan 8.300 nan 0.000 0.532 186 S N -0.279 115.621 115.700 0.332 0.000 2.440 186 S HA -0.180 4.290 4.470 0.001 0.000 0.238 186 S C 2.098 176.875 174.600 0.295 0.000 1.010 186 S CA 1.797 60.218 58.200 0.368 0.000 0.972 186 S CB -0.388 62.933 63.200 0.202 0.000 0.774 186 S HN 0.394 nan 8.310 nan 0.000 0.501 187 T N 1.298 115.956 114.554 0.173 0.000 2.849 187 T HA -0.128 4.222 4.350 0.001 0.000 0.270 187 T C 1.860 176.571 174.700 0.019 0.000 1.066 187 T CA 1.168 63.300 62.100 0.053 0.000 1.130 187 T CB -0.623 68.241 68.868 -0.006 0.000 0.864 187 T HN 0.520 nan 8.240 nan 0.000 0.481 188 C N 0.624 119.940 119.300 0.027 0.000 2.419 188 C HA 0.040 4.500 4.460 0.001 0.000 0.283 188 C C 1.397 176.142 174.990 -0.408 0.000 1.373 188 C CA 0.080 58.981 59.018 -0.196 0.000 1.781 188 C CB -1.572 25.942 27.740 -0.378 0.000 1.886 188 C HN 0.524 nan 8.230 nan 0.000 0.520 189 F N 0.129 120.178 119.950 0.165 0.000 2.772 189 F HA 0.148 4.675 4.527 0.001 0.000 0.302 189 F C 1.753 177.531 175.800 -0.037 0.000 1.136 189 F CA -0.135 57.872 58.000 0.012 0.000 1.322 189 F CB -0.977 38.032 39.000 0.014 0.000 0.967 189 F HN -0.053 nan 8.300 nan 0.000 0.513 190 T N -0.337 114.318 114.554 0.169 0.000 2.759 190 T HA -0.213 4.137 4.350 0.001 0.000 0.269 190 T C 1.844 176.571 174.700 0.045 0.000 1.042 190 T CA 1.781 63.944 62.100 0.105 0.000 1.140 190 T CB -0.116 68.854 68.868 0.170 0.000 0.864 190 T HN 0.419 nan 8.240 nan 0.000 0.455 191 E N 0.649 120.853 120.200 0.006 0.000 2.118 191 E HA -0.090 4.261 4.350 0.001 0.000 0.195 191 E C 2.151 178.642 176.600 -0.181 0.000 0.992 191 E CA 0.930 57.294 56.400 -0.059 0.000 0.804 191 E CB -0.287 29.343 29.700 -0.117 0.000 0.741 191 E HN 0.468 nan 8.360 nan 0.000 0.458 192 L N 0.501 121.461 121.223 -0.438 0.000 2.072 192 L HA -0.172 4.169 4.340 0.001 0.000 0.205 192 L C 2.524 179.233 176.870 -0.267 0.000 1.079 192 L CA 1.029 55.416 54.840 -0.754 0.000 0.752 192 L CB -0.485 40.908 42.059 -1.111 0.000 0.906 192 L HN 0.123 nan 8.230 nan 0.000 0.436 193 Q N -0.226 119.516 119.800 -0.096 0.000 2.061 193 Q HA -0.172 4.168 4.340 0.001 0.000 0.204 193 Q C 2.448 178.538 176.000 0.150 0.000 0.984 193 Q CA 1.254 57.093 55.803 0.059 0.000 0.846 193 Q CB -0.058 28.617 28.738 -0.105 0.000 0.902 193 Q HN 0.344 nan 8.270 nan 0.000 0.421 194 R N 0.593 121.145 120.500 0.086 0.000 2.092 194 R HA -0.111 4.230 4.340 0.001 0.000 0.231 194 R C 1.734 178.135 176.300 0.169 0.000 1.119 194 R CA 1.483 57.654 56.100 0.119 0.000 0.970 194 R CB -0.624 29.732 30.300 0.094 0.000 0.864 194 R HN 0.385 nan 8.270 nan 0.000 0.440 195 D N -0.060 120.463 120.400 0.205 0.000 2.117 195 D HA -0.184 4.456 4.640 0.001 0.000 0.197 195 D C 1.698 178.190 176.300 0.320 0.000 0.987 195 D CA 0.798 54.976 54.000 0.297 0.000 0.829 195 D CB -0.127 40.956 40.800 0.472 0.000 0.961 195 D HN 0.107 nan 8.370 nan 0.000 0.460 196 F N 0.403 120.485 119.950 0.221 0.000 2.161 196 F HA -0.029 4.499 4.527 0.000 0.000 0.300 196 F C 1.718 177.552 175.800 0.057 0.000 1.089 196 F CA 1.251 59.352 58.000 0.167 0.000 1.282 196 F CB 0.034 39.126 39.000 0.154 0.000 1.010 196 F HN 0.044 nan 8.300 nan 0.000 0.485 197 L N -1.167 120.141 121.223 0.142 0.000 2.513 197 L HA 0.107 4.447 4.340 0.001 0.000 0.222 197 L C 2.207 179.074 176.870 -0.005 0.000 1.096 197 L CA 0.241 55.100 54.840 0.031 0.000 0.857 197 L CB -0.300 41.847 42.059 0.147 0.000 1.026 197 L HN -0.093 nan 8.230 nan 0.000 0.469 198 R N 0.841 121.362 120.500 0.036 0.000 2.173 198 R HA -0.011 4.329 4.340 0.001 0.000 0.208 198 R C 0.883 177.179 176.300 -0.006 0.000 1.035 198 R CA 0.682 56.796 56.100 0.024 0.000 1.004 198 R CB -0.091 30.245 30.300 0.061 0.000 0.917 198 R HN 0.413 nan 8.270 nan 0.000 0.462 199 N N 1.367 120.060 118.700 -0.013 0.000 2.878 199 N HA -0.012 4.729 4.740 0.001 0.000 0.282 199 N C -0.620 174.832 175.510 -0.097 0.000 1.284 199 N CA 0.075 53.108 53.050 -0.027 0.000 1.053 199 N CB 0.274 38.767 38.487 0.010 0.000 1.382 199 N HN -0.161 nan 8.380 nan 0.000 0.529 200 R N -0.270 120.153 120.500 -0.127 0.000 2.854 200 R HA 0.523 4.863 4.340 0.001 0.000 0.271 200 R C -2.756 173.435 176.300 -0.182 0.000 0.994 200 R CA -2.056 53.910 56.100 -0.224 0.000 0.945 200 R CB 0.202 30.310 30.300 -0.319 0.000 1.194 200 R HN 0.136 nan 8.270 nan 0.000 0.476 201 P HA 0.072 nan 4.420 nan 0.000 0.267 201 P C 0.503 177.736 177.300 -0.112 0.000 1.200 201 P CA 0.193 63.221 63.100 -0.121 0.000 0.772 201 P CB 0.527 32.181 31.700 -0.076 0.000 0.855 202 T N 1.354 115.868 114.554 -0.065 0.000 2.699 202 T HA -0.211 4.139 4.350 0.001 0.000 0.268 202 T C 1.670 176.334 174.700 -0.059 0.000 1.036 202 T CA 1.607 63.675 62.100 -0.054 0.000 1.147 202 T CB -0.322 68.521 68.868 -0.041 0.000 0.862 202 T HN 0.390 nan 8.240 nan 0.000 0.446 203 K N 0.830 121.174 120.400 -0.093 0.000 2.103 203 K HA -0.016 4.305 4.320 0.001 0.000 0.207 203 K C 1.960 178.593 176.600 0.056 0.000 1.048 203 K CA 0.859 57.045 56.287 -0.169 0.000 0.930 203 K CB -0.640 31.558 32.500 -0.504 0.000 0.716 203 K HN 0.237 nan 8.250 nan 0.000 0.444 204 L N 0.842 122.115 121.223 0.083 0.000 2.072 204 L HA -0.026 4.314 4.340 0.001 0.000 0.205 204 L C 1.566 178.445 176.870 0.015 0.000 1.079 204 L CA 1.728 56.604 54.840 0.061 0.000 0.752 204 L CB -0.334 41.421 42.059 -0.506 0.000 0.906 204 L HN 0.056 nan 8.230 nan 0.000 0.436 205 K N -0.917 119.461 120.400 -0.037 0.000 2.097 205 K HA -0.101 4.219 4.320 0.001 0.000 0.206 205 K C 2.086 178.710 176.600 0.040 0.000 1.049 205 K CA 1.483 57.765 56.287 -0.008 0.000 0.933 205 K CB -0.185 32.303 32.500 -0.020 0.000 0.717 205 K HN 0.299 nan 8.250 nan 0.000 0.442 206 S N 1.300 117.028 115.700 0.046 0.000 2.383 206 S HA -0.097 4.374 4.470 0.001 0.000 0.227 206 S C 1.787 176.450 174.600 0.106 0.000 1.026 206 S CA 0.755 58.992 58.200 0.062 0.000 0.981 206 S CB -0.143 63.079 63.200 0.036 0.000 0.818 206 S HN 0.187 nan 8.310 nan 0.000 0.472 207 L N 1.963 123.287 121.223 0.168 0.000 2.046 207 L HA 0.049 4.390 4.340 0.001 0.000 0.208 207 L C 1.841 178.804 176.870 0.156 0.000 1.077 207 L CA 1.535 56.499 54.840 0.206 0.000 0.747 207 L CB -0.532 41.739 42.059 0.353 0.000 0.896 207 L HN 0.271 nan 8.230 nan 0.000 0.432 208 I N -0.712 119.940 120.570 0.137 0.000 2.226 208 I HA -0.311 3.859 4.170 0.001 0.000 0.245 208 I C 2.611 178.807 176.117 0.132 0.000 1.100 208 I CA 1.239 62.618 61.300 0.131 0.000 1.374 208 I CB -0.312 37.747 38.000 0.098 0.000 1.057 208 I HN 0.258 nan 8.210 nan 0.000 0.413 209 R N 0.131 120.699 120.500 0.113 0.000 2.081 209 R HA -0.194 4.147 4.340 0.001 0.000 0.235 209 R C 2.286 178.680 176.300 0.157 0.000 1.131 209 R CA 1.291 57.464 56.100 0.121 0.000 0.960 209 R CB -0.502 29.853 30.300 0.092 0.000 0.856 209 R HN 0.243 nan 8.270 nan 0.000 0.436 210 L N 0.647 121.945 121.223 0.125 0.000 2.017 210 L HA -0.140 4.201 4.340 0.001 0.000 0.208 210 L C 2.055 178.983 176.870 0.098 0.000 1.073 210 L CA 1.580 56.468 54.840 0.078 0.000 0.745 210 L CB -0.297 41.712 42.059 -0.083 0.000 0.894 210 L HN -0.094 nan 8.230 nan 0.000 0.432 211 V N -0.309 119.697 119.914 0.152 0.000 2.407 211 V HA -0.295 3.825 4.120 0.001 0.000 0.248 211 V C 2.581 178.902 176.094 0.378 0.000 1.055 211 V CA 2.006 64.502 62.300 0.327 0.000 1.049 211 V CB -0.674 31.334 31.823 0.310 0.000 0.662 211 V HN 0.461 nan 8.190 nan 0.000 0.455 212 K N -0.677 119.878 120.400 0.257 0.000 2.057 212 K HA -0.234 4.087 4.320 0.001 0.000 0.207 212 K C 2.232 178.984 176.600 0.253 0.000 1.049 212 K CA 1.870 58.290 56.287 0.222 0.000 0.931 212 K CB -0.319 32.279 32.500 0.162 0.000 0.714 212 K HN 0.556 nan 8.250 nan 0.000 0.440 213 H N -0.343 118.828 119.070 0.168 0.000 2.326 213 H HA -0.188 4.368 4.556 0.001 0.000 0.301 213 H C 1.832 177.224 175.328 0.106 0.000 1.081 213 H CA 2.030 58.167 56.048 0.148 0.000 1.334 213 H CB -0.323 29.560 29.762 0.203 0.000 1.385 213 H HN 0.369 nan 8.280 nan 0.000 0.504 214 W N 0.498 121.715 121.300 -0.139 0.000 2.318 214 W HA -0.324 4.336 4.660 0.001 0.000 0.313 214 W C 2.084 178.414 176.519 -0.316 0.000 1.221 214 W CA 2.325 59.446 57.345 -0.373 0.000 1.266 214 W CB -1.266 28.043 29.460 -0.251 0.000 1.150 214 W HN 0.322 nan 8.180 nan 0.000 0.496 215 Y N 1.365 121.388 120.300 -0.462 0.000 2.097 215 Y HA -0.340 4.210 4.550 0.001 0.000 0.282 215 Y C 2.574 178.160 175.900 -0.523 0.000 1.152 215 Y CA 2.833 60.521 58.100 -0.688 0.000 1.136 215 Y CB -0.847 37.451 38.460 -0.271 0.000 0.975 215 Y HN -0.017 nan 8.280 nan 0.000 0.498 216 Q N -0.480 119.182 119.800 -0.231 0.000 2.170 216 Q HA -0.148 4.193 4.340 0.001 0.000 0.203 216 Q C 2.211 178.000 176.000 -0.352 0.000 0.976 216 Q CA 1.964 57.619 55.803 -0.247 0.000 0.858 216 Q CB -0.715 28.000 28.738 -0.039 0.000 0.907 216 Q HN 0.518 nan 8.270 nan 0.000 0.433 217 T N 0.291 114.587 114.554 -0.429 0.000 2.821 217 T HA -0.111 4.239 4.350 0.001 0.000 0.267 217 T C 2.048 176.584 174.700 -0.274 0.000 1.046 217 T CA 1.096 63.010 62.100 -0.310 0.000 1.139 217 T CB -0.226 68.491 68.868 -0.252 0.000 0.871 217 T HN 0.336 nan 8.240 nan 0.000 0.454 218 C N 1.138 120.120 119.300 -0.529 0.000 2.457 218 C HA 0.059 4.519 4.460 0.001 0.000 0.278 218 C C 2.716 177.469 174.990 -0.395 0.000 1.309 218 C CA 0.273 59.007 59.018 -0.474 0.000 1.735 218 C CB -0.714 26.488 27.740 -0.896 0.000 1.992 218 C HN 0.577 nan 8.230 nan 0.000 0.493 219 K N 1.357 121.404 120.400 -0.588 0.000 2.103 219 K HA -0.203 4.117 4.320 0.001 0.000 0.207 219 K C 2.144 178.627 176.600 -0.194 0.000 1.048 219 K CA 1.356 57.369 56.287 -0.457 0.000 0.930 219 K CB -0.239 31.933 32.500 -0.547 0.000 0.716 219 K HN 0.383 nan 8.250 nan 0.000 0.444 220 K N -0.007 120.293 120.400 -0.166 0.000 2.160 220 K HA -0.130 4.190 4.320 0.001 0.000 0.206 220 K C 1.264 177.841 176.600 -0.039 0.000 1.047 220 K CA 1.838 58.075 56.287 -0.084 0.000 0.930 220 K CB -0.025 32.432 32.500 -0.071 0.000 0.720 220 K HN 0.384 nan 8.250 nan 0.000 0.450 221 T N -2.744 111.810 114.554 -0.001 0.000 3.176 221 T HA 0.116 4.466 4.350 0.001 0.000 0.263 221 T C -0.395 174.267 174.700 -0.063 0.000 1.021 221 T CA -0.521 61.574 62.100 -0.008 0.000 0.905 221 T CB -0.076 68.794 68.868 0.005 0.000 1.057 221 T HN 0.034 nan 8.240 nan 0.000 0.558 222 H N -0.006 118.996 119.070 -0.113 0.000 2.551 222 H HA 0.605 5.162 4.556 0.001 0.000 0.321 222 H C 1.283 176.557 175.328 -0.090 0.000 1.028 222 H CA -0.223 55.760 56.048 -0.108 0.000 1.215 222 H CB 1.585 31.255 29.762 -0.152 0.000 1.414 222 H HN 0.242 nan 8.280 nan 0.000 0.480 223 G N 3.067 111.847 108.800 -0.034 0.000 2.712 223 G HA2 -0.101 3.859 3.960 0.001 0.000 0.212 223 G HA3 -0.101 3.859 3.960 0.001 0.000 0.212 223 G C 0.386 175.284 174.900 -0.003 0.000 1.142 223 G CA 0.004 45.089 45.100 -0.025 0.000 0.789 223 G HN 0.427 nan 8.290 nan 0.000 0.535 224 N N 0.230 118.946 118.700 0.026 0.000 2.432 224 N HA 0.291 5.032 4.740 0.001 0.000 0.292 224 N C -0.414 175.112 175.510 0.026 0.000 1.193 224 N CA -0.566 52.502 53.050 0.031 0.000 0.878 224 N CB 1.484 39.994 38.487 0.039 0.000 1.252 224 N HN 0.003 nan 8.380 nan 0.000 0.520 225 K N 0.882 121.279 120.400 -0.004 0.000 2.414 225 K HA 0.219 4.539 4.320 0.001 0.000 0.272 225 K C -0.220 176.310 176.600 -0.117 0.000 0.993 225 K CA 0.289 56.547 56.287 -0.049 0.000 0.964 225 K CB 0.593 33.074 32.500 -0.033 0.000 0.925 225 K HN 0.314 nan 8.250 nan 0.000 0.487 226 L N 3.001 124.113 121.223 -0.185 0.000 2.301 226 L HA 0.468 4.809 4.340 0.001 0.000 0.264 226 L C -2.226 174.493 176.870 -0.251 0.000 1.016 226 L CA -2.589 52.070 54.840 -0.301 0.000 0.821 226 L CB 1.743 43.541 42.059 -0.436 0.000 1.346 226 L HN 0.394 nan 8.230 nan 0.000 0.429 227 P HA 0.133 nan 4.420 nan 0.000 0.271 227 P C -2.560 174.642 177.300 -0.162 0.000 1.233 227 P CA -0.846 61.962 63.100 -0.486 0.000 0.789 227 P CB -0.211 30.748 31.700 -1.235 0.000 0.951 228 P HA 0.012 nan 4.420 nan 0.000 0.269 228 P C 0.769 177.880 177.300 -0.314 0.000 1.209 228 P CA -0.030 63.026 63.100 -0.073 0.000 0.776 228 P CB 0.338 32.056 31.700 0.029 0.000 0.876 229 Q N 2.352 121.818 119.800 -0.557 0.000 2.135 229 Q HA -0.267 4.073 4.340 0.001 0.000 0.204 229 Q C 1.441 177.265 176.000 -0.294 0.000 0.981 229 Q CA 1.642 56.878 55.803 -0.945 0.000 0.856 229 Q CB -0.528 27.831 28.738 -0.631 0.000 0.902 229 Q HN 0.475 nan 8.270 nan 0.000 0.425 230 Y N 0.497 120.679 120.300 -0.197 0.000 2.256 230 Y HA -0.215 4.335 4.550 0.001 0.000 0.288 230 Y C 2.000 177.910 175.900 0.017 0.000 1.155 230 Y CA 1.281 59.349 58.100 -0.053 0.000 1.203 230 Y CB -0.691 37.763 38.460 -0.010 0.000 0.980 230 Y HN 0.255 nan 8.280 nan 0.000 0.530 231 A N -0.212 122.579 122.820 -0.049 0.000 1.933 231 A HA -0.127 4.193 4.320 0.001 0.000 0.218 231 A C 2.144 179.779 177.584 0.085 0.000 1.175 231 A CA 1.627 53.672 52.037 0.014 0.000 0.628 231 A CB -0.817 18.303 19.000 0.200 0.000 0.814 231 A HN 0.421 nan 8.150 nan 0.000 0.444 232 L N -0.283 120.960 121.223 0.033 0.000 2.156 232 L HA -0.083 4.257 4.340 0.001 0.000 0.208 232 L C 2.281 179.232 176.870 0.135 0.000 1.095 232 L CA 1.619 56.538 54.840 0.131 0.000 0.770 232 L CB -1.559 40.565 42.059 0.108 0.000 0.914 232 L HN 0.533 nan 8.230 nan 0.000 0.439 233 E N -0.048 120.198 120.200 0.076 0.000 2.072 233 E HA -0.185 4.166 4.350 0.001 0.000 0.191 233 E C 2.381 179.056 176.600 0.125 0.000 0.985 233 E CA 0.811 57.284 56.400 0.121 0.000 0.801 233 E CB -0.033 29.771 29.700 0.174 0.000 0.750 233 E HN 0.396 nan 8.360 nan 0.000 0.452 234 L N 0.424 121.661 121.223 0.023 0.000 2.093 234 L HA -0.170 4.171 4.340 0.001 0.000 0.208 234 L C 2.470 179.552 176.870 0.354 0.000 1.085 234 L CA 0.359 55.262 54.840 0.104 0.000 0.755 234 L CB -0.251 41.766 42.059 -0.071 0.000 0.904 234 L HN 0.180 nan 8.230 nan 0.000 0.435 235 L N -0.427 120.972 121.223 0.293 0.000 2.131 235 L HA -0.176 4.165 4.340 0.001 0.000 0.210 235 L C 2.438 179.539 176.870 0.385 0.000 1.092 235 L CA 1.907 56.955 54.840 0.345 0.000 0.759 235 L CB -0.654 41.578 42.059 0.289 0.000 0.903 235 L HN 0.167 nan 8.230 nan 0.000 0.435 236 T N -1.690 113.050 114.554 0.310 0.000 2.777 236 T HA -0.127 4.223 4.350 0.001 0.000 0.266 236 T C 1.975 176.883 174.700 0.346 0.000 1.040 236 T CA 1.448 63.724 62.100 0.294 0.000 1.141 236 T CB -0.258 68.747 68.868 0.228 0.000 0.868 236 T HN 0.154 nan 8.240 nan 0.000 0.444 237 V N 0.626 120.738 119.914 0.331 0.000 2.343 237 V HA -0.178 3.943 4.120 0.001 0.000 0.247 237 V C 2.034 178.451 176.094 0.538 0.000 1.051 237 V CA 1.600 64.101 62.300 0.336 0.000 1.036 237 V CB -0.721 31.214 31.823 0.185 0.000 0.654 237 V HN 0.494 nan 8.190 nan 0.000 0.451 238 Y N 1.443 122.054 120.300 0.518 0.000 2.128 238 Y HA -0.255 4.296 4.550 0.000 0.000 0.284 238 Y C 2.401 178.481 175.900 0.301 0.000 1.154 238 Y CA 1.594 59.972 58.100 0.463 0.000 1.149 238 Y CB -0.671 38.005 38.460 0.361 0.000 0.976 238 Y HN 0.152 nan 8.280 nan 0.000 0.505 239 A N -0.303 122.739 122.820 0.370 0.000 1.892 239 A HA -0.291 4.030 4.320 0.001 0.000 0.218 239 A C 2.143 179.919 177.584 0.320 0.000 1.188 239 A CA 1.907 54.127 52.037 0.304 0.000 0.631 239 A CB -1.763 17.459 19.000 0.371 0.000 0.822 239 A HN 0.828 nan 8.150 nan 0.000 0.447 240 W N 0.785 122.175 121.300 0.151 0.000 2.381 240 W HA -0.103 4.557 4.660 0.001 0.000 0.301 240 W C 2.026 178.388 176.519 -0.261 0.000 1.205 240 W CA 1.752 58.999 57.345 -0.164 0.000 1.285 240 W CB -0.073 29.323 29.460 -0.108 0.000 1.133 240 W HN 0.473 nan 8.180 nan 0.000 0.521 241 E N -0.521 119.680 120.200 0.002 0.000 2.110 241 E HA -0.248 4.102 4.350 0.001 0.000 0.193 241 E C 2.095 178.459 176.600 -0.394 0.000 0.988 241 E CA 1.174 57.433 56.400 -0.235 0.000 0.804 241 E CB -0.221 29.541 29.700 0.103 0.000 0.745 241 E HN 0.349 nan 8.360 nan 0.000 0.458 242 Q N -0.896 118.664 119.800 -0.399 0.000 2.302 242 Q HA 0.023 4.363 4.340 0.001 0.000 0.202 242 Q C 1.925 177.719 176.000 -0.343 0.000 0.936 242 Q CA 1.106 56.657 55.803 -0.419 0.000 0.886 242 Q CB 0.540 28.916 28.738 -0.603 0.000 0.986 242 Q HN 0.315 nan 8.270 nan 0.000 0.487 243 G N -0.693 107.893 108.800 -0.357 0.000 2.944 243 G HA2 0.084 4.045 3.960 0.001 0.000 0.223 243 G HA3 0.084 4.045 3.960 0.001 0.000 0.223 243 G C 1.101 175.483 174.900 -0.864 0.000 1.071 243 G CA 0.657 45.549 45.100 -0.346 0.000 0.806 243 G HN 0.290 nan 8.290 nan 0.000 0.538 244 S N -0.876 114.096 115.700 -1.212 0.000 4.098 244 S HA 0.224 4.695 4.470 0.001 0.000 0.193 244 S C 1.309 175.222 174.600 -1.144 0.000 1.049 244 S CA 0.618 57.985 58.200 -1.387 0.000 1.034 244 S CB 0.178 62.171 63.200 -2.011 0.000 1.380 244 S HN 0.022 nan 8.310 nan 0.000 0.629 245 R N 0.989 120.367 120.500 -1.870 0.000 3.989 245 R HA -0.074 4.266 4.340 0.001 0.000 0.377 245 R C -0.912 174.988 176.300 -0.667 0.000 1.158 245 R CA 0.873 55.958 56.100 -1.691 0.000 1.035 245 R CB -2.328 27.443 30.300 -0.882 0.000 1.557 245 R HN 0.544 nan 8.270 nan 0.000 0.551 246 K N -0.308 119.924 120.400 -0.280 0.000 2.156 246 K HA 0.284 4.604 4.320 0.001 0.000 0.250 246 K C 1.431 178.385 176.600 0.589 0.000 0.955 246 K CA 0.238 56.632 56.287 0.178 0.000 0.855 246 K CB 1.053 33.613 32.500 0.099 0.000 1.101 246 K HN 0.097 nan 8.250 nan 0.000 0.434 247 T N -2.666 112.102 114.554 0.356 0.000 3.118 247 T HA -0.033 4.318 4.350 0.001 0.000 0.260 247 T C 0.175 174.956 174.700 0.135 0.000 1.139 247 T CA 0.560 62.821 62.100 0.269 0.000 1.085 247 T CB -0.059 68.893 68.868 0.140 0.000 0.934 247 T HN 0.445 nan 8.240 nan 0.000 0.518 248 D N 0.196 120.689 120.400 0.156 0.000 2.857 248 D HA 0.598 5.238 4.640 0.001 0.000 0.227 248 D C -1.024 175.364 176.300 0.147 0.000 1.192 248 D CA -0.988 52.988 54.000 -0.041 0.000 0.857 248 D CB 1.888 42.682 40.800 -0.011 0.000 1.645 248 D HN 0.225 nan 8.370 nan 0.000 0.482 249 F N -0.502 119.571 119.950 0.205 0.000 2.978 249 F HA 0.437 4.964 4.527 0.001 0.000 0.324 249 F C -0.974 174.999 175.800 0.287 0.000 1.157 249 F CA -1.247 56.919 58.000 0.277 0.000 0.879 249 F CB 0.707 39.957 39.000 0.416 0.000 1.364 249 F HN 0.103 nan 8.300 nan 0.000 0.465 250 S N 0.253 116.367 115.700 0.689 0.000 2.474 250 S HA 0.343 4.813 4.470 0.001 0.000 0.276 250 S C 0.635 175.558 174.600 0.538 0.000 1.227 250 S CA 0.210 58.672 58.200 0.437 0.000 1.050 250 S CB 0.639 64.020 63.200 0.302 0.000 0.939 250 S HN 0.734 nan 8.310 nan 0.000 0.490 251 T N 5.248 120.019 114.554 0.362 0.000 2.746 251 T HA -0.093 4.257 4.350 0.001 0.000 0.267 251 T C 2.112 176.935 174.700 0.206 0.000 1.039 251 T CA 1.608 63.913 62.100 0.343 0.000 1.142 251 T CB -0.471 68.511 68.868 0.190 0.000 0.866 251 T HN 0.796 nan 8.240 nan 0.000 0.444 252 A N 1.334 124.247 122.820 0.156 0.000 1.902 252 A HA -0.169 4.152 4.320 0.001 0.000 0.217 252 A C 2.284 179.881 177.584 0.022 0.000 1.181 252 A CA 1.476 53.591 52.037 0.130 0.000 0.623 252 A CB -0.588 18.480 19.000 0.113 0.000 0.818 252 A HN 0.541 nan 8.150 nan 0.000 0.443 253 Q N -0.922 118.843 119.800 -0.059 0.000 2.119 253 Q HA -0.092 4.249 4.340 0.001 0.000 0.201 253 Q C 2.227 177.746 176.000 -0.802 0.000 0.972 253 Q CA 1.093 56.705 55.803 -0.320 0.000 0.847 253 Q CB -0.390 28.211 28.738 -0.227 0.000 0.903 253 Q HN 0.691 nan 8.270 nan 0.000 0.433 254 G N 0.502 108.787 108.800 -0.859 0.000 2.418 254 G HA2 -0.265 3.696 3.960 0.001 0.000 0.217 254 G HA3 -0.265 3.696 3.960 0.001 0.000 0.217 254 G C 1.149 175.768 174.900 -0.469 0.000 1.158 254 G CA 0.365 44.692 45.100 -1.288 0.000 0.771 254 G HN 0.284 nan 8.290 nan 0.000 0.545 255 F N 1.249 120.999 119.950 -0.333 0.000 2.134 255 F HA -0.042 4.486 4.527 0.001 0.000 0.299 255 F C 2.705 178.332 175.800 -0.289 0.000 1.097 255 F CA 1.788 59.641 58.000 -0.244 0.000 1.264 255 F CB -0.556 38.355 39.000 -0.148 0.000 1.001 255 F HN 0.279 nan 8.300 nan 0.000 0.479 256 Q N -0.562 119.048 119.800 -0.315 0.000 2.124 256 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 256 Q C 1.933 177.730 176.000 -0.339 0.000 0.977 256 Q CA 2.206 57.783 55.803 -0.376 0.000 0.850 256 Q CB -0.169 28.425 28.738 -0.240 0.000 0.901 256 Q HN 0.401 nan 8.270 nan 0.000 0.429 257 T N 0.070 114.412 114.554 -0.354 0.000 2.746 257 T HA -0.121 4.230 4.350 0.001 0.000 0.267 257 T C 1.841 176.454 174.700 -0.144 0.000 1.039 257 T CA 1.406 63.363 62.100 -0.237 0.000 1.142 257 T CB -0.213 68.477 68.868 -0.297 0.000 0.866 257 T HN 0.105 nan 8.240 nan 0.000 0.444 258 V N 1.463 121.272 119.914 -0.175 0.000 2.358 258 V HA -0.088 4.032 4.120 0.001 0.000 0.246 258 V C 2.498 178.471 176.094 -0.200 0.000 1.047 258 V CA 1.375 63.618 62.300 -0.095 0.000 1.035 258 V CB -0.682 31.115 31.823 -0.044 0.000 0.658 258 V HN 0.434 nan 8.190 nan 0.000 0.452 259 L N -0.380 120.574 121.223 -0.447 0.000 2.046 259 L HA -0.203 4.137 4.340 0.001 0.000 0.208 259 L C 2.576 179.328 176.870 -0.196 0.000 1.077 259 L CA 1.721 56.274 54.840 -0.478 0.000 0.747 259 L CB -0.622 41.025 42.059 -0.686 0.000 0.896 259 L HN 0.392 nan 8.230 nan 0.000 0.432 260 E N 0.022 120.123 120.200 -0.166 0.000 2.150 260 E HA -0.180 4.171 4.350 0.001 0.000 0.193 260 E C 2.370 178.965 176.600 -0.008 0.000 0.985 260 E CA 0.820 57.176 56.400 -0.074 0.000 0.814 260 E CB -0.027 29.627 29.700 -0.077 0.000 0.752 260 E HN 0.472 nan 8.360 nan 0.000 0.466 261 L N 0.417 121.650 121.223 0.015 0.000 2.093 261 L HA -0.160 4.180 4.340 0.001 0.000 0.208 261 L C 2.402 179.335 176.870 0.105 0.000 1.085 261 L CA 0.573 55.458 54.840 0.075 0.000 0.755 261 L CB -0.209 41.932 42.059 0.136 0.000 0.904 261 L HN 0.048 nan 8.230 nan 0.000 0.435 262 V N 0.189 120.193 119.914 0.149 0.000 2.407 262 V HA -0.297 3.824 4.120 0.001 0.000 0.248 262 V C 2.360 178.645 176.094 0.318 0.000 1.055 262 V CA 1.556 64.039 62.300 0.305 0.000 1.049 262 V CB -0.387 31.641 31.823 0.341 0.000 0.662 262 V HN 0.376 nan 8.190 nan 0.000 0.455 263 L N -0.444 120.890 121.223 0.185 0.000 2.191 263 L HA -0.159 4.181 4.340 0.001 0.000 0.212 263 L C 1.976 178.874 176.870 0.047 0.000 1.103 263 L CA 1.442 56.376 54.840 0.155 0.000 0.769 263 L CB -0.523 41.575 42.059 0.064 0.000 0.908 263 L HN 0.317 nan 8.230 nan 0.000 0.438 264 K N -0.564 119.844 120.400 0.013 0.000 2.469 264 K HA -0.008 4.313 4.320 0.001 0.000 0.201 264 K C 1.504 178.012 176.600 -0.152 0.000 1.028 264 K CA -0.000 56.236 56.287 -0.084 0.000 1.170 264 K CB -0.025 32.451 32.500 -0.041 0.000 0.874 264 K HN 0.458 nan 8.250 nan 0.000 0.507 265 H N -0.148 118.864 119.070 -0.096 0.000 2.426 265 H HA -0.159 4.398 4.556 0.001 0.000 0.298 265 H C 1.344 176.519 175.328 -0.254 0.000 1.107 265 H CA 1.370 57.251 56.048 -0.279 0.000 1.298 265 H CB -0.217 29.372 29.762 -0.287 0.000 1.377 265 H HN 0.220 nan 8.280 nan 0.000 0.519 266 Q N 0.352 119.818 119.800 -0.557 0.000 2.437 266 Q HA -0.006 4.334 4.340 0.001 0.000 0.210 266 Q C 1.167 177.054 176.000 -0.187 0.000 0.972 266 Q CA 1.194 56.813 55.803 -0.305 0.000 0.903 266 Q CB 0.207 28.747 28.738 -0.328 0.000 0.967 266 Q HN 0.611 nan 8.270 nan 0.000 0.486 267 K N -0.348 119.941 120.400 -0.185 0.000 2.402 267 K HA 0.222 4.542 4.320 0.001 0.000 0.204 267 K C -0.331 176.190 176.600 -0.132 0.000 1.056 267 K CA -0.154 56.056 56.287 -0.129 0.000 1.069 267 K CB 0.846 33.285 32.500 -0.101 0.000 0.888 267 K HN 0.061 nan 8.250 nan 0.000 0.546 268 L N 1.309 122.424 121.223 -0.180 0.000 2.360 268 L HA 0.150 4.490 4.340 0.001 0.000 0.276 268 L C -0.122 176.623 176.870 -0.208 0.000 1.121 268 L CA -0.501 54.209 54.840 -0.217 0.000 0.845 268 L CB 0.976 42.858 42.059 -0.296 0.000 1.143 268 L HN 0.128 nan 8.230 nan 0.000 0.452 269 C N 6.432 125.615 119.300 -0.194 0.000 2.949 269 C HA 0.555 5.015 4.460 0.001 0.000 0.306 269 C C -0.307 174.581 174.990 -0.170 0.000 1.045 269 C CA -0.445 58.496 59.018 -0.129 0.000 1.414 269 C CB -0.663 27.047 27.740 -0.050 0.000 1.854 269 C HN 0.716 nan 8.230 nan 0.000 0.487 270 I N 6.131 126.548 120.570 -0.254 0.000 2.530 270 I HA 0.777 4.947 4.170 0.001 0.000 0.297 270 I C -0.314 175.650 176.117 -0.256 0.000 1.011 270 I CA -0.485 60.539 61.300 -0.460 0.000 1.107 270 I CB 1.742 39.242 38.000 -0.834 0.000 1.285 270 I HN 0.645 nan 8.210 nan 0.000 0.436 271 F N 3.735 123.345 119.950 -0.566 0.000 2.713 271 F HA 0.687 5.214 4.527 0.000 0.000 0.311 271 F C -2.366 173.174 175.800 -0.434 0.000 1.141 271 F CA -1.110 56.695 58.000 -0.325 0.000 0.939 271 F CB 1.359 40.312 39.000 -0.078 0.000 1.325 271 F HN 0.286 nan 8.300 nan 0.000 0.453 272 W N 1.015 122.355 121.300 0.068 0.000 2.950 272 W HA 0.416 5.076 4.660 0.000 0.000 0.340 272 W C -0.728 175.715 176.519 -0.127 0.000 1.139 272 W CA -0.540 56.754 57.345 -0.085 0.000 1.188 272 W CB 2.410 31.810 29.460 -0.099 0.000 1.426 272 W HN 0.680 nan 8.180 nan 0.000 0.531 273 E N 1.107 121.370 120.200 0.105 0.000 2.815 273 E HA 0.229 4.580 4.350 0.001 0.000 0.211 273 E C 1.170 177.681 176.600 -0.149 0.000 1.004 273 E CA -0.242 56.123 56.400 -0.059 0.000 1.173 273 E CB 0.774 30.544 29.700 0.115 0.000 1.163 273 E HN 0.434 nan 8.360 nan 0.000 0.449 274 A N -0.037 122.624 122.820 -0.265 0.000 1.929 274 A HA -0.116 4.205 4.320 0.001 0.000 0.216 274 A C 1.190 178.344 177.584 -0.718 0.000 1.176 274 A CA 1.165 52.905 52.037 -0.494 0.000 0.628 274 A CB -0.207 18.398 19.000 -0.658 0.000 0.816 274 A HN 0.376 nan 8.150 nan 0.000 0.444 275 Y N -2.829 117.390 120.300 -0.135 0.000 2.527 275 Y HA 0.342 4.892 4.550 0.001 0.000 0.247 275 Y C -0.070 175.909 175.900 0.132 0.000 1.138 275 Y CA -0.678 57.443 58.100 0.035 0.000 1.228 275 Y CB 0.519 39.016 38.460 0.062 0.000 1.252 275 Y HN 0.457 nan 8.280 nan 0.000 0.531 276 Y N -1.245 119.124 120.300 0.115 0.000 2.677 276 Y HA 0.654 5.204 4.550 0.000 0.000 0.334 276 Y C -1.674 174.200 175.900 -0.044 0.000 1.196 276 Y CA -2.389 55.719 58.100 0.013 0.000 1.059 276 Y CB 0.924 39.225 38.460 -0.264 0.000 1.315 276 Y HN -0.021 nan 8.280 nan 0.000 0.455 277 D N -0.649 119.865 120.400 0.189 0.000 2.825 277 D HA 0.342 4.982 4.640 0.001 0.000 0.327 277 D C -0.628 175.642 176.300 -0.050 0.000 1.277 277 D CA -0.830 53.211 54.000 0.069 0.000 0.950 277 D CB 0.454 41.355 40.800 0.168 0.000 1.438 277 D HN 0.285 nan 8.370 nan 0.000 0.526 278 F N -0.264 119.744 119.950 0.097 0.000 2.811 278 F HA 0.109 4.636 4.527 0.001 0.000 0.301 278 F C 2.256 178.084 175.800 0.046 0.000 1.151 278 F CA 0.300 58.324 58.000 0.041 0.000 1.412 278 F CB -0.552 38.456 39.000 0.013 0.000 1.113 278 F HN 0.262 nan 8.300 nan 0.000 0.579 279 T N -0.410 114.272 114.554 0.214 0.000 2.592 279 T HA -0.289 4.061 4.350 0.001 0.000 0.267 279 T C 1.123 175.895 174.700 0.120 0.000 1.060 279 T CA 1.389 63.580 62.100 0.152 0.000 1.167 279 T CB -0.497 68.451 68.868 0.134 0.000 0.863 279 T HN 0.165 nan 8.240 nan 0.000 0.431 280 N N 1.852 120.615 118.700 0.105 0.000 2.470 280 N HA 0.032 4.772 4.740 0.001 0.000 0.268 280 N C -1.636 173.914 175.510 0.067 0.000 1.136 280 N CA -1.742 51.357 53.050 0.082 0.000 0.961 280 N CB 1.774 40.310 38.487 0.083 0.000 1.067 280 N HN 0.079 nan 8.380 nan 0.000 0.468 281 P HA -0.140 nan 4.420 nan 0.000 0.216 281 P C 1.390 178.708 177.300 0.030 0.000 1.150 281 P CA 0.976 64.107 63.100 0.051 0.000 0.837 281 P CB 0.406 32.132 31.700 0.043 0.000 0.786 282 V N 0.125 120.051 119.914 0.021 0.000 2.379 282 V HA -0.155 3.965 4.120 0.001 0.000 0.245 282 V C 2.889 178.959 176.094 -0.040 0.000 1.044 282 V CA 1.522 63.822 62.300 0.001 0.000 1.036 282 V CB -1.045 30.787 31.823 0.015 0.000 0.664 282 V HN -0.061 nan 8.190 nan 0.000 0.453 283 V N 0.991 120.875 119.914 -0.051 0.000 2.358 283 V HA -0.125 3.995 4.120 0.001 0.000 0.246 283 V C 2.668 178.641 176.094 -0.202 0.000 1.047 283 V CA 2.107 64.312 62.300 -0.157 0.000 1.035 283 V CB -1.399 30.340 31.823 -0.140 0.000 0.658 283 V HN 0.592 nan 8.190 nan 0.000 0.452 284 G N -0.235 108.513 108.800 -0.087 0.000 2.440 284 G HA2 -0.312 3.648 3.960 0.001 0.000 0.218 284 G HA3 -0.312 3.648 3.960 0.001 0.000 0.218 284 G C 1.722 176.642 174.900 0.034 0.000 1.154 284 G CA 1.018 46.124 45.100 0.010 0.000 0.767 284 G HN 0.440 nan 8.290 nan 0.000 0.552 285 R N -0.433 120.070 120.500 0.005 0.000 2.081 285 R HA -0.093 4.248 4.340 0.001 0.000 0.235 285 R C 2.592 178.859 176.300 -0.055 0.000 1.131 285 R CA 1.589 57.685 56.100 -0.006 0.000 0.960 285 R CB -0.841 29.455 30.300 -0.008 0.000 0.856 285 R HN 0.376 nan 8.270 nan 0.000 0.436 286 C N 0.628 119.864 119.300 -0.106 0.000 2.432 286 C HA -0.074 4.386 4.460 0.001 0.000 0.277 286 C C 2.643 177.521 174.990 -0.187 0.000 1.249 286 C CA 1.065 59.994 59.018 -0.149 0.000 1.725 286 C CB -0.834 26.785 27.740 -0.203 0.000 2.028 286 C HN 0.603 nan 8.230 nan 0.000 0.477 287 M N 0.282 119.724 119.600 -0.264 0.000 2.080 287 M HA -0.151 4.329 4.480 0.001 0.000 0.260 287 M C 2.150 178.352 176.300 -0.163 0.000 1.068 287 M CA 1.934 57.044 55.300 -0.316 0.000 1.109 287 M CB -0.557 31.683 32.600 -0.600 0.000 1.342 287 M HN 0.382 nan 8.290 nan 0.000 0.405 288 L N -0.259 120.941 121.223 -0.039 0.000 2.042 288 L HA -0.248 4.092 4.340 0.001 0.000 0.210 288 L C 2.791 179.636 176.870 -0.040 0.000 1.076 288 L CA 1.043 55.884 54.840 0.002 0.000 0.749 288 L CB -0.809 41.273 42.059 0.039 0.000 0.893 288 L HN 0.378 nan 8.230 nan 0.000 0.432 289 Q N -0.289 119.480 119.800 -0.052 0.000 2.124 289 Q HA -0.191 4.149 4.340 0.001 0.000 0.202 289 Q C 2.248 178.214 176.000 -0.057 0.000 0.977 289 Q CA 1.271 57.044 55.803 -0.050 0.000 0.850 289 Q CB -0.291 28.416 28.738 -0.051 0.000 0.901 289 Q HN 0.531 nan 8.270 nan 0.000 0.429 290 Q N 0.181 119.933 119.800 -0.080 0.000 2.123 290 Q HA 0.029 4.369 4.340 0.001 0.000 0.199 290 Q C 2.260 178.222 176.000 -0.064 0.000 0.966 290 Q CA 0.661 56.419 55.803 -0.075 0.000 0.845 290 Q CB -0.126 28.553 28.738 -0.099 0.000 0.907 290 Q HN 0.388 nan 8.270 nan 0.000 0.439 291 L N 0.517 121.695 121.223 -0.074 0.000 2.456 291 L HA -0.116 4.224 4.340 0.001 0.000 0.224 291 L C 1.832 178.679 176.870 -0.039 0.000 1.148 291 L CA 0.873 55.680 54.840 -0.056 0.000 0.825 291 L CB -0.088 41.927 42.059 -0.073 0.000 0.937 291 L HN 0.100 nan 8.230 nan 0.000 0.450 292 K N -0.392 119.985 120.400 -0.039 0.000 2.361 292 K HA 0.095 4.415 4.320 0.001 0.000 0.194 292 K C 0.458 177.039 176.600 -0.032 0.000 1.032 292 K CA -0.039 56.228 56.287 -0.033 0.000 1.048 292 K CB 0.366 32.849 32.500 -0.029 0.000 0.842 292 K HN 0.216 nan 8.250 nan 0.000 0.526 293 K N 1.882 122.261 120.400 -0.034 0.000 2.230 293 K HA 0.099 4.419 4.320 0.001 0.000 0.253 293 K C -2.513 174.068 176.600 -0.033 0.000 1.008 293 K CA -1.628 54.641 56.287 -0.030 0.000 0.910 293 K CB -0.031 32.453 32.500 -0.028 0.000 0.994 293 K HN -0.209 nan 8.250 nan 0.000 0.495 294 P HA 0.006 nan 4.420 nan 0.000 0.262 294 P C -0.729 176.545 177.300 -0.042 0.000 1.182 294 P CA 0.265 63.349 63.100 -0.026 0.000 0.761 294 P CB 0.491 32.183 31.700 -0.013 0.000 0.795 295 R N 4.898 125.362 120.500 -0.060 0.000 2.738 295 R HA 0.250 4.590 4.340 0.001 0.000 0.268 295 R C -1.789 174.437 176.300 -0.123 0.000 1.062 295 R CA -1.157 54.879 56.100 -0.108 0.000 1.158 295 R CB -0.655 29.573 30.300 -0.121 0.000 1.046 295 R HN 0.429 nan 8.270 nan 0.000 0.493 296 P HA 0.087 nan 4.420 nan 0.000 0.278 296 P C -0.985 176.163 177.300 -0.253 0.000 1.238 296 P CA -0.173 62.697 63.100 -0.384 0.000 0.794 296 P CB 1.040 32.249 31.700 -0.818 0.000 0.955 297 V N 4.810 124.607 119.914 -0.196 0.000 2.376 297 V HA 0.338 4.458 4.120 0.001 0.000 0.287 297 V C 0.359 176.385 176.094 -0.114 0.000 1.015 297 V CA -0.330 61.904 62.300 -0.109 0.000 0.834 297 V CB 1.021 32.801 31.823 -0.071 0.000 1.001 297 V HN 0.410 nan 8.190 nan 0.000 0.428 298 I N 6.006 126.545 120.570 -0.053 0.000 2.502 298 I HA 0.289 4.460 4.170 0.001 0.000 0.276 298 I C -0.536 175.629 176.117 0.079 0.000 1.057 298 I CA -0.616 60.678 61.300 -0.010 0.000 1.163 298 I CB 1.555 39.573 38.000 0.030 0.000 1.288 298 I HN 0.390 nan 8.210 nan 0.000 0.479 299 L N 5.612 126.902 121.223 0.112 0.000 2.418 299 L HA 0.166 4.507 4.340 0.001 0.000 0.274 299 L C 0.527 177.541 176.870 0.241 0.000 1.135 299 L CA 0.357 55.292 54.840 0.158 0.000 0.870 299 L CB 0.244 42.408 42.059 0.176 0.000 1.154 299 L HN 0.400 nan 8.230 nan 0.000 0.462 300 D N 7.832 128.335 120.400 0.171 0.000 2.451 300 D HA -0.011 4.629 4.640 0.001 0.000 0.254 300 D C -1.538 174.866 176.300 0.174 0.000 1.204 300 D CA -1.386 52.712 54.000 0.164 0.000 0.896 300 D CB 1.212 42.138 40.800 0.210 0.000 1.136 300 D HN 0.406 nan 8.370 nan 0.000 0.499 301 P HA -0.147 nan 4.420 nan 0.000 0.221 301 P C 0.674 178.035 177.300 0.101 0.000 1.145 301 P CA 0.919 63.929 63.100 -0.150 0.000 0.795 301 P CB 0.224 31.370 31.700 -0.923 0.000 0.775 302 A N -1.240 121.647 122.820 0.111 0.000 2.195 302 A HA 0.059 4.380 4.320 0.001 0.000 0.210 302 A C 0.719 178.310 177.584 0.011 0.000 1.165 302 A CA 0.496 52.576 52.037 0.072 0.000 0.806 302 A CB -0.266 18.733 19.000 -0.002 0.000 0.847 302 A HN 0.100 nan 8.150 nan 0.000 0.482 303 D N -1.233 119.179 120.400 0.020 0.000 2.478 303 D HA 0.223 4.864 4.640 0.001 0.000 0.240 303 D C -2.462 173.641 176.300 -0.329 0.000 1.364 303 D CA -1.554 52.285 54.000 -0.268 0.000 0.987 303 D CB 1.853 42.598 40.800 -0.092 0.000 1.328 303 D HN -0.064 nan 8.370 nan 0.000 0.584 304 P HA -0.077 nan 4.420 nan 0.000 0.228 304 P C 0.918 177.949 177.300 -0.448 0.000 1.151 304 P CA 0.855 63.395 63.100 -0.933 0.000 0.770 304 P CB 0.073 30.860 31.700 -1.522 0.000 0.786 305 T N -4.599 109.771 114.554 -0.307 0.000 3.086 305 T HA 0.271 4.621 4.350 0.001 0.000 0.250 305 T C 1.050 175.695 174.700 -0.091 0.000 1.074 305 T CA -0.126 61.873 62.100 -0.168 0.000 0.988 305 T CB -0.395 68.404 68.868 -0.114 0.000 0.988 305 T HN 0.038 nan 8.240 nan 0.000 0.530 306 G N 1.862 110.622 108.800 -0.067 0.000 2.522 306 G HA2 0.419 4.379 3.960 0.001 0.000 0.318 306 G HA3 0.419 4.379 3.960 0.001 0.000 0.318 306 G C -0.822 174.100 174.900 0.038 0.000 1.192 306 G CA -0.742 44.362 45.100 0.007 0.000 0.988 306 G HN 0.255 nan 8.290 nan 0.000 0.480 307 N N 2.980 121.699 118.700 0.032 0.000 2.439 307 N HA 0.108 4.849 4.740 0.001 0.000 0.243 307 N C 0.273 175.839 175.510 0.093 0.000 1.088 307 N CA -0.418 52.662 53.050 0.049 0.000 0.940 307 N CB 1.130 39.632 38.487 0.025 0.000 1.180 307 N HN 0.110 nan 8.380 nan 0.000 0.505 308 V N 3.391 123.376 119.914 0.118 0.000 2.434 308 V HA 0.225 4.345 4.120 0.001 0.000 0.281 308 V C 1.606 177.836 176.094 0.227 0.000 1.005 308 V CA 0.778 63.172 62.300 0.157 0.000 1.089 308 V CB -0.112 31.776 31.823 0.109 0.000 0.978 308 V HN 0.918 nan 8.190 nan 0.000 0.474 309 G N 3.664 112.591 108.800 0.212 0.000 2.143 309 G HA2 -0.155 3.806 3.960 0.001 0.000 0.249 309 G HA3 -0.155 3.806 3.960 0.001 0.000 0.249 309 G C 0.534 175.661 174.900 0.378 0.000 0.981 309 G CA -0.100 45.173 45.100 0.288 0.000 0.665 309 G HN 1.312 nan 8.290 nan 0.000 0.528 310 G N -1.324 107.608 108.800 0.220 0.000 2.606 310 G HA2 0.561 4.522 3.960 0.001 0.000 0.252 310 G HA3 0.561 4.522 3.960 0.001 0.000 0.252 310 G C 1.441 176.410 174.900 0.115 0.000 1.206 310 G CA 1.028 46.219 45.100 0.152 0.000 0.861 310 G HN 1.869 nan 8.290 nan 0.000 0.561 311 G N -0.524 108.324 108.800 0.079 0.000 2.198 311 G HA2 -0.204 3.756 3.960 0.001 0.000 0.260 311 G HA3 -0.204 3.756 3.960 0.001 0.000 0.260 311 G C 0.199 175.127 174.900 0.047 0.000 1.025 311 G CA 0.725 45.852 45.100 0.045 0.000 0.769 311 G HN 0.951 nan 8.290 nan 0.000 0.507 312 D N -0.413 120.048 120.400 0.102 0.000 2.978 312 D HA 0.235 4.876 4.640 0.001 0.000 0.268 312 D C 1.741 178.147 176.300 0.176 0.000 1.252 312 D CA 0.543 54.592 54.000 0.083 0.000 0.771 312 D CB -0.283 40.557 40.800 0.066 0.000 1.361 312 D HN 0.231 nan 8.370 nan 0.000 0.558 313 T N -2.165 112.468 114.554 0.132 0.000 2.803 313 T HA -0.173 4.177 4.350 0.001 0.000 0.269 313 T C 1.615 176.464 174.700 0.248 0.000 1.052 313 T CA 1.197 63.426 62.100 0.215 0.000 1.136 313 T CB -0.455 68.502 68.868 0.149 0.000 0.864 313 T HN 0.445 nan 8.240 nan 0.000 0.467 314 H N 1.565 120.695 119.070 0.100 0.000 2.387 314 H HA -0.058 4.498 4.556 0.001 0.000 0.299 314 H C 2.906 178.242 175.328 0.014 0.000 1.090 314 H CA 1.234 57.318 56.048 0.060 0.000 1.332 314 H CB -0.019 29.768 29.762 0.042 0.000 1.386 314 H HN 0.622 nan 8.280 nan 0.000 0.516 315 S N 0.067 115.829 115.700 0.102 0.000 2.382 315 S HA -0.196 4.275 4.470 0.001 0.000 0.228 315 S C 1.790 176.254 174.600 -0.226 0.000 1.027 315 S CA 0.917 59.060 58.200 -0.095 0.000 0.991 315 S CB -0.638 62.450 63.200 -0.187 0.000 0.823 315 S HN 0.478 nan 8.310 nan 0.000 0.469 316 W N 2.202 123.415 121.300 -0.145 0.000 2.436 316 W HA 0.142 4.802 4.660 0.001 0.000 0.284 316 W C 2.907 179.161 176.519 -0.441 0.000 1.225 316 W CA 0.632 57.756 57.345 -0.369 0.000 1.271 316 W CB -0.276 28.809 29.460 -0.625 0.000 1.114 316 W HN 0.374 nan 8.180 nan 0.000 0.559 317 Q N 0.035 119.817 119.800 -0.031 0.000 2.119 317 Q HA -0.150 4.190 4.340 0.001 0.000 0.201 317 Q C 2.166 178.214 176.000 0.080 0.000 0.972 317 Q CA 1.256 57.118 55.803 0.097 0.000 0.847 317 Q CB -0.308 28.532 28.738 0.170 0.000 0.903 317 Q HN 0.354 nan 8.270 nan 0.000 0.433 318 R N 0.167 120.687 120.500 0.033 0.000 2.073 318 R HA -0.134 4.207 4.340 0.001 0.000 0.234 318 R C 2.263 178.559 176.300 -0.006 0.000 1.134 318 R CA 1.007 57.135 56.100 0.048 0.000 0.952 318 R CB -0.373 29.946 30.300 0.031 0.000 0.850 318 R HN 0.152 nan 8.270 nan 0.000 0.433 319 L N 0.717 121.874 121.223 -0.110 0.000 2.093 319 L HA -0.055 4.286 4.340 0.001 0.000 0.208 319 L C 2.234 179.181 176.870 0.127 0.000 1.085 319 L CA 1.691 56.473 54.840 -0.096 0.000 0.755 319 L CB -0.479 41.467 42.059 -0.189 0.000 0.904 319 L HN 0.132 nan 8.230 nan 0.000 0.435 320 A N -1.245 121.677 122.820 0.169 0.000 1.969 320 A HA -0.263 4.057 4.320 0.001 0.000 0.218 320 A C 2.288 179.990 177.584 0.196 0.000 1.169 320 A CA 1.635 53.822 52.037 0.250 0.000 0.635 320 A CB -0.599 18.616 19.000 0.359 0.000 0.810 320 A HN 0.624 nan 8.150 nan 0.000 0.445 321 Q N -0.575 119.323 119.800 0.164 0.000 2.124 321 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 321 Q C 1.804 177.908 176.000 0.173 0.000 0.977 321 Q CA 1.541 57.430 55.803 0.143 0.000 0.850 321 Q CB -0.082 28.732 28.738 0.126 0.000 0.901 321 Q HN 0.625 nan 8.270 nan 0.000 0.429 322 E N 0.144 120.474 120.200 0.216 0.000 2.072 322 E HA -0.164 4.186 4.350 0.001 0.000 0.191 322 E C 1.915 178.790 176.600 0.459 0.000 0.985 322 E CA 1.032 57.635 56.400 0.337 0.000 0.801 322 E CB -0.234 29.597 29.700 0.218 0.000 0.750 322 E HN 0.482 nan 8.360 nan 0.000 0.452 323 A N 1.726 124.771 122.820 0.376 0.000 1.908 323 A HA -0.233 4.087 4.320 0.001 0.000 0.218 323 A C 2.205 179.856 177.584 0.113 0.000 1.181 323 A CA 2.042 54.218 52.037 0.232 0.000 0.627 323 A CB -0.427 18.659 19.000 0.142 0.000 0.818 323 A HN 0.070 nan 8.150 nan 0.000 0.445 324 R N -0.074 120.488 120.500 0.102 0.000 2.075 324 R HA -0.054 4.286 4.340 0.001 0.000 0.232 324 R C 1.808 178.092 176.300 -0.026 0.000 1.126 324 R CA 2.048 58.166 56.100 0.030 0.000 0.963 324 R CB -1.255 29.069 30.300 0.040 0.000 0.858 324 R HN 0.246 nan 8.270 nan 0.000 0.435 325 V N -0.529 119.378 119.914 -0.011 0.000 2.295 325 V HA -0.234 3.886 4.120 0.001 0.000 0.246 325 V C 1.811 177.555 176.094 -0.582 0.000 1.049 325 V CA 1.959 64.130 62.300 -0.214 0.000 1.024 325 V CB -0.618 31.128 31.823 -0.129 0.000 0.648 325 V HN 0.410 nan 8.190 nan 0.000 0.447 326 W N -0.368 120.652 121.300 -0.466 0.000 2.425 326 W HA -0.014 4.646 4.660 0.001 0.000 0.277 326 W C 2.143 178.464 176.519 -0.329 0.000 1.231 326 W CA 0.736 57.791 57.345 -0.484 0.000 1.248 326 W CB -0.469 28.956 29.460 -0.059 0.000 1.117 326 W HN 0.172 nan 8.180 nan 0.000 0.568 327 L N -0.367 120.799 121.223 -0.094 0.000 2.465 327 L HA 0.026 4.366 4.340 0.001 0.000 0.224 327 L C 2.301 179.124 176.870 -0.078 0.000 1.145 327 L CA 1.028 55.810 54.840 -0.097 0.000 0.834 327 L CB -0.838 41.163 42.059 -0.097 0.000 0.944 327 L HN 0.090 nan 8.230 nan 0.000 0.451 328 G N -1.825 106.886 108.800 -0.149 0.000 2.887 328 G HA2 0.009 3.969 3.960 0.001 0.000 0.211 328 G HA3 0.009 3.969 3.960 0.001 0.000 0.211 328 G C 0.549 175.478 174.900 0.049 0.000 1.152 328 G CA -0.291 44.763 45.100 -0.078 0.000 0.769 328 G HN 0.184 nan 8.290 nan 0.000 0.541 329 Y N 0.483 120.746 120.300 -0.062 0.000 2.281 329 Y HA 0.142 4.693 4.550 0.001 0.000 0.337 329 Y C -0.678 175.215 175.900 -0.012 0.000 1.304 329 Y CA -2.234 55.813 58.100 -0.089 0.000 1.465 329 Y CB 1.223 39.547 38.460 -0.227 0.000 1.350 329 Y HN -0.040 nan 8.280 nan 0.000 0.575 330 P HA -0.077 nan 4.420 nan 0.000 0.233 330 P C 0.923 178.305 177.300 0.136 0.000 1.167 330 P CA 0.984 64.152 63.100 0.113 0.000 0.770 330 P CB -0.270 31.472 31.700 0.070 0.000 0.837 331 C N -0.248 119.175 119.300 0.205 0.000 2.391 331 C HA -0.144 4.317 4.460 0.001 0.000 0.276 331 C C 2.411 177.543 174.990 0.236 0.000 1.217 331 C CA 0.982 60.159 59.018 0.265 0.000 1.766 331 C CB -1.964 26.091 27.740 0.527 0.000 2.046 331 C HN 0.313 nan 8.230 nan 0.000 0.475 332 C N 0.609 120.015 119.300 0.176 0.000 2.647 332 C HA 0.305 4.766 4.460 0.001 0.000 0.296 332 C C 0.497 175.523 174.990 0.061 0.000 1.403 332 C CA -0.327 58.749 59.018 0.097 0.000 1.781 332 C CB -1.837 25.908 27.740 0.007 0.000 2.464 332 C HN 0.540 nan 8.230 nan 0.000 0.559 333 K N 1.329 121.774 120.400 0.076 0.000 2.318 333 K HA 0.362 4.683 4.320 0.001 0.000 0.249 333 K C -0.568 176.065 176.600 0.055 0.000 0.942 333 K CA -0.505 55.815 56.287 0.056 0.000 0.808 333 K CB 1.331 33.864 32.500 0.055 0.000 1.189 333 K HN 0.177 nan 8.250 nan 0.000 0.428 334 N N 1.292 120.018 118.700 0.044 0.000 2.379 334 N HA 0.048 4.788 4.740 0.001 0.000 0.260 334 N C 1.001 176.534 175.510 0.038 0.000 1.254 334 N CA -0.294 52.782 53.050 0.042 0.000 0.958 334 N CB 0.564 39.073 38.487 0.036 0.000 1.208 334 N HN 0.428 nan 8.380 nan 0.000 0.532 335 L N 1.307 122.551 121.223 0.035 0.000 2.079 335 L HA -0.189 4.151 4.340 0.001 0.000 0.210 335 L C 1.412 178.297 176.870 0.025 0.000 1.081 335 L CA 1.924 56.782 54.840 0.030 0.000 0.752 335 L CB -0.705 41.370 42.059 0.027 0.000 0.896 335 L HN 0.636 nan 8.230 nan 0.000 0.433 336 D N -1.264 119.151 120.400 0.024 0.000 2.352 336 D HA 0.086 4.726 4.640 0.001 0.000 0.232 336 D C 1.623 177.935 176.300 0.020 0.000 1.055 336 D CA 0.727 54.739 54.000 0.020 0.000 0.891 336 D CB -0.434 40.377 40.800 0.018 0.000 0.897 336 D HN 0.474 nan 8.370 nan 0.000 0.529 337 G N 0.049 108.864 108.800 0.024 0.000 2.199 337 G HA2 -0.296 3.664 3.960 0.001 0.000 0.254 337 G HA3 -0.296 3.664 3.960 0.001 0.000 0.254 337 G C 0.392 175.305 174.900 0.022 0.000 0.982 337 G CA 0.448 45.562 45.100 0.024 0.000 0.632 337 G HN 0.855 nan 8.290 nan 0.000 0.529 338 S N 0.278 115.991 115.700 0.021 0.000 2.580 338 S HA 0.695 5.165 4.470 0.001 0.000 0.274 338 S C 0.528 175.140 174.600 0.019 0.000 1.329 338 S CA -0.756 57.455 58.200 0.017 0.000 1.036 338 S CB 1.725 64.936 63.200 0.017 0.000 0.919 338 S HN 0.617 nan 8.310 nan 0.000 0.515 339 L N 2.769 123.999 121.223 0.011 0.000 2.426 339 L HA 0.113 4.453 4.340 0.001 0.000 0.271 339 L C 1.745 178.621 176.870 0.009 0.000 1.169 339 L CA -0.617 54.226 54.840 0.005 0.000 0.836 339 L CB 0.854 42.906 42.059 -0.011 0.000 1.112 339 L HN 0.840 nan 8.230 nan 0.000 0.465 340 V N 0.077 119.998 119.914 0.011 0.000 2.626 340 V HA 0.183 4.303 4.120 0.001 0.000 0.252 340 V C 0.890 176.989 176.094 0.007 0.000 1.067 340 V CA 0.615 62.927 62.300 0.019 0.000 1.081 340 V CB -1.450 30.390 31.823 0.029 0.000 0.686 340 V HN 1.103 nan 8.190 nan 0.000 0.468 341 G N -0.669 108.119 108.800 -0.019 0.000 2.907 341 G HA2 0.417 4.377 3.960 0.001 0.000 0.686 341 G HA3 0.417 4.377 3.960 0.001 0.000 0.686 341 G C -0.377 174.479 174.900 -0.072 0.000 1.115 341 G CA -0.307 44.778 45.100 -0.025 0.000 0.760 341 G HN 1.505 nan 8.290 nan 0.000 0.620 342 A N 2.571 125.344 122.820 -0.078 0.000 2.271 342 A HA 0.759 5.080 4.320 0.001 0.000 0.288 342 A C 0.420 177.999 177.584 -0.009 0.000 1.094 342 A CA -0.407 51.548 52.037 -0.136 0.000 0.828 342 A CB 0.440 19.381 19.000 -0.098 0.000 1.091 342 A HN 1.099 nan 8.150 nan 0.000 0.493 343 W N 1.038 122.318 121.300 -0.033 0.000 2.190 343 W HA 0.333 4.993 4.660 0.001 0.000 0.330 343 W C 0.751 177.233 176.519 -0.061 0.000 1.299 343 W CA -0.099 57.215 57.345 -0.053 0.000 1.215 343 W CB 0.268 29.674 29.460 -0.091 0.000 1.147 343 W HN 0.800 nan 8.180 nan 0.000 0.563 344 T N 1.094 115.749 114.554 0.169 0.000 2.913 344 T HA 0.598 4.948 4.350 0.001 0.000 0.297 344 T C 0.015 174.729 174.700 0.023 0.000 1.029 344 T CA -0.521 61.616 62.100 0.062 0.000 1.104 344 T CB 1.161 70.043 68.868 0.024 0.000 0.964 344 T HN 0.304 nan 8.240 nan 0.000 0.532 345 M N 2.302 121.896 119.600 -0.010 0.000 2.591 345 M HA 0.807 5.288 4.480 0.001 0.000 0.306 345 M C -1.201 175.045 176.300 -0.089 0.000 1.190 345 M CA -0.906 54.355 55.300 -0.065 0.000 0.889 345 M CB 1.982 34.548 32.600 -0.057 0.000 1.728 345 M HN 0.700 nan 8.290 nan 0.000 0.458 346 L N 0.000 121.141 121.223 -0.137 0.000 2.949 346 L HA 0.000 4.340 4.340 0.001 0.000 0.249 346 L CA 0.000 54.763 54.840 -0.128 0.000 0.813 346 L CB 0.000 42.005 42.059 -0.090 0.000 0.961 346 L HN 0.000 nan 8.230 nan 0.000 0.502