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 3gok_1_D DATA FIRST_RESID 46 DATA SEQUENCE FHVKSGLQIK KNAIIDDYKV TSQVLGLGIN GKVLQIFNKR TQEKFALKML DATA SEQUENCE QDCPKARREV ELHWRASQCP HIVRIVDVYE NLYAGRKCLL IVMECLDGGE DATA SEQUENCE LFSRIQDRGX XAFTEREASE IMKSIGEAIQ YLHSINIAHR DVKPENLLYT DATA SEQUENCE SKRPNAILKL TDFGFAKETT XXXXXXXXXX XXXXXAPEVL GPEKYDKSCD DATA SEQUENCE MWSLGVIMYI LLCGYPPFYS NXXXXXSPGM KTRIRMGQYE FPNPEWSEVS DATA SEQUENCE EEVKMLIRNL LKTEPTQRMT ITEFMNHPWI MQSTKVPQTP LHTSRVLKED DATA SEQUENCE KERWE 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 46 F HA 0.000 nan 4.527 nan 0.000 0.279 46 F C 0.000 175.926 175.800 0.210 0.000 0.967 46 F CA 0.000 58.087 58.000 0.144 0.000 1.383 46 F CB 0.000 39.047 39.000 0.078 0.000 1.145 47 H N 3.923 122.957 119.070 -0.059 0.000 2.746 47 H HA 0.560 5.121 4.556 0.008 0.000 0.269 47 H C -0.347 174.958 175.328 -0.037 0.000 1.248 47 H CA -0.504 55.539 56.048 -0.008 0.000 1.258 47 H CB 0.680 30.426 29.762 -0.028 0.000 1.441 47 H HN 0.310 nan 8.280 nan 0.000 0.508 48 V N 0.534 120.541 119.914 0.155 0.000 2.612 48 V HA 0.581 4.706 4.120 0.007 0.000 0.301 48 V C -0.034 176.123 176.094 0.103 0.000 1.046 48 V CA -0.967 61.406 62.300 0.121 0.000 0.946 48 V CB 2.110 34.037 31.823 0.173 0.000 1.003 48 V HN 0.314 nan 8.190 nan 0.000 0.459 49 K N 2.387 122.842 120.400 0.093 0.000 2.267 49 K HA 0.533 4.858 4.320 0.007 0.000 0.246 49 K C 0.087 176.765 176.600 0.130 0.000 0.954 49 K CA -0.294 56.043 56.287 0.083 0.000 0.824 49 K CB 2.124 34.649 32.500 0.041 0.000 1.167 49 K HN 1.053 nan 8.250 nan 0.000 0.431 50 S N -0.103 115.692 115.700 0.158 0.000 2.579 50 S HA 0.365 4.839 4.470 0.007 0.000 0.275 50 S C 0.668 175.484 174.600 0.360 0.000 1.345 50 S CA -0.503 57.819 58.200 0.204 0.000 1.031 50 S CB 0.908 64.213 63.200 0.175 0.000 0.892 50 S HN 0.628 nan 8.310 nan 0.000 0.529 51 G N 0.246 109.196 108.800 0.250 0.000 2.525 51 G HA2 0.489 4.454 3.960 0.007 0.000 0.287 51 G HA3 0.489 4.454 3.960 0.007 0.000 0.287 51 G C -0.823 174.020 174.900 -0.095 0.000 1.350 51 G CA -0.927 44.314 45.100 0.235 0.000 1.039 51 G HN 0.767 nan 8.290 nan 0.000 0.513 52 L N -0.220 120.692 121.223 -0.518 0.000 2.260 52 L HA 0.461 4.805 4.340 0.007 0.000 0.289 52 L C -0.001 176.558 176.870 -0.518 0.000 1.057 52 L CA -0.623 53.615 54.840 -1.003 0.000 0.811 52 L CB 1.306 42.609 42.059 -1.259 0.000 1.184 52 L HN 0.427 nan 8.230 nan 0.000 0.429 53 Q N 5.300 124.834 119.800 -0.443 0.000 2.390 53 Q HA 0.388 4.732 4.340 0.007 0.000 0.249 53 Q C -0.937 174.875 176.000 -0.313 0.000 0.996 53 Q CA -0.198 55.431 55.803 -0.290 0.000 0.899 53 Q CB 0.510 29.124 28.738 -0.205 0.000 1.216 53 Q HN 0.623 nan 8.270 nan 0.000 0.465 54 I N 4.504 124.913 120.570 -0.267 0.000 2.436 54 I HA 0.102 4.276 4.170 0.007 0.000 0.289 54 I C 0.456 176.430 176.117 -0.238 0.000 1.083 54 I CA -0.175 60.972 61.300 -0.255 0.000 1.372 54 I CB 0.360 38.249 38.000 -0.184 0.000 1.408 54 I HN 0.496 nan 8.210 nan 0.000 0.516 55 K N 6.397 126.589 120.400 -0.346 0.000 2.401 55 K HA 0.101 4.425 4.320 0.007 0.000 0.278 55 K C 0.751 177.260 176.600 -0.152 0.000 1.018 55 K CA -0.327 55.761 56.287 -0.331 0.000 0.981 55 K CB 1.375 33.459 32.500 -0.693 0.000 0.933 55 K HN 0.404 nan 8.250 nan 0.000 0.477 56 K N 1.426 121.796 120.400 -0.050 0.000 2.367 56 K HA 0.010 4.334 4.320 0.007 0.000 0.195 56 K C 0.584 177.231 176.600 0.078 0.000 1.060 56 K CA 0.188 56.485 56.287 0.017 0.000 1.022 56 K CB 0.097 32.593 32.500 -0.006 0.000 0.894 56 K HN 0.723 nan 8.250 nan 0.000 0.540 57 N N 1.357 120.119 118.700 0.103 0.000 2.399 57 N HA 0.061 4.805 4.740 0.007 0.000 0.250 57 N C -0.204 175.409 175.510 0.171 0.000 1.272 57 N CA -0.073 53.049 53.050 0.120 0.000 0.928 57 N CB 0.719 39.270 38.487 0.107 0.000 1.158 57 N HN -0.144 nan 8.380 nan 0.000 0.463 58 A N 0.879 123.756 122.820 0.095 0.000 2.511 58 A HA 0.092 4.416 4.320 0.007 0.000 0.242 58 A C 1.469 179.044 177.584 -0.015 0.000 1.069 58 A CA -0.537 51.528 52.037 0.046 0.000 0.763 58 A CB -0.282 18.733 19.000 0.025 0.000 1.001 58 A HN 0.854 nan 8.150 nan 0.000 0.498 59 I N 2.547 123.014 120.570 -0.172 0.000 2.394 59 I HA -0.201 3.974 4.170 0.007 0.000 0.251 59 I C 1.939 177.949 176.117 -0.178 0.000 1.136 59 I CA 1.744 62.763 61.300 -0.468 0.000 1.425 59 I CB -0.080 37.513 38.000 -0.678 0.000 1.079 59 I HN 0.824 nan 8.210 nan 0.000 0.425 60 I N -2.111 118.407 120.570 -0.087 0.000 2.916 60 I HA -0.175 4.000 4.170 0.007 0.000 0.267 60 I C 1.416 177.526 176.117 -0.011 0.000 1.263 60 I CA 0.981 62.267 61.300 -0.023 0.000 1.471 60 I CB -0.753 37.241 38.000 -0.010 0.000 1.089 60 I HN 0.089 nan 8.210 nan 0.000 0.468 61 D N 1.942 122.332 120.400 -0.016 0.000 2.144 61 D HA -0.143 4.501 4.640 0.007 0.000 0.200 61 D C 1.611 177.885 176.300 -0.043 0.000 0.978 61 D CA 1.333 55.326 54.000 -0.011 0.000 0.833 61 D CB -0.087 40.721 40.800 0.012 0.000 0.961 61 D HN 0.507 nan 8.370 nan 0.000 0.470 62 D N -1.752 118.601 120.400 -0.078 0.000 2.422 62 D HA 0.038 4.682 4.640 0.007 0.000 0.218 62 D C -0.082 175.950 176.300 -0.448 0.000 1.047 62 D CA 0.286 54.138 54.000 -0.247 0.000 0.885 62 D CB 0.694 41.347 40.800 -0.244 0.000 1.035 62 D HN 0.222 nan 8.370 nan 0.000 0.502 63 Y N 0.280 120.550 120.300 -0.050 0.000 2.512 63 Y HA 0.345 4.899 4.550 0.007 0.000 0.348 63 Y C 0.091 176.000 175.900 0.015 0.000 0.990 63 Y CA -1.167 56.927 58.100 -0.011 0.000 1.033 63 Y CB 1.877 40.294 38.460 -0.071 0.000 1.259 63 Y HN -0.447 nan 8.280 nan 0.000 0.461 64 K N 1.775 122.329 120.400 0.257 0.000 2.253 64 K HA 0.601 4.925 4.320 0.007 0.000 0.277 64 K C -1.627 175.103 176.600 0.216 0.000 1.053 64 K CA -0.383 56.028 56.287 0.208 0.000 0.892 64 K CB 0.664 33.303 32.500 0.232 0.000 1.102 64 K HN 0.521 nan 8.250 nan 0.000 0.469 65 V N 5.284 125.269 119.914 0.118 0.000 2.318 65 V HA 0.146 4.270 4.120 0.007 0.000 0.271 65 V C 0.539 176.677 176.094 0.073 0.000 1.030 65 V CA -0.691 61.642 62.300 0.055 0.000 0.844 65 V CB 0.646 32.456 31.823 -0.022 0.000 1.015 65 V HN 1.001 nan 8.190 nan 0.000 0.460 66 T N 1.552 116.165 114.554 0.098 0.000 2.788 66 T HA 0.265 4.619 4.350 0.007 0.000 0.280 66 T C 0.879 175.603 174.700 0.041 0.000 0.984 66 T CA 0.112 62.273 62.100 0.102 0.000 0.972 66 T CB 1.461 70.434 68.868 0.176 0.000 1.039 66 T HN 0.727 nan 8.240 nan 0.000 0.530 67 S N -0.825 114.901 115.700 0.044 0.000 2.664 67 S HA 0.183 4.658 4.470 0.007 0.000 0.245 67 S C 0.360 174.976 174.600 0.027 0.000 1.019 67 S CA -0.678 57.537 58.200 0.024 0.000 0.996 67 S CB -0.403 62.813 63.200 0.027 0.000 0.878 67 S HN 0.844 nan 8.310 nan 0.000 0.493 68 Q N 2.076 121.896 119.800 0.034 0.000 2.286 68 Q HA 0.258 4.602 4.340 0.007 0.000 0.265 68 Q C -0.813 175.195 176.000 0.014 0.000 1.080 68 Q CA -0.187 55.635 55.803 0.031 0.000 0.906 68 Q CB 0.635 29.400 28.738 0.045 0.000 1.227 68 Q HN 0.336 nan 8.270 nan 0.000 0.409 69 V N 6.935 126.860 119.914 0.018 0.000 2.521 69 V HA -0.048 4.076 4.120 0.007 0.000 0.286 69 V C 1.057 177.161 176.094 0.016 0.000 1.034 69 V CA 0.460 62.769 62.300 0.015 0.000 1.045 69 V CB 0.846 32.682 31.823 0.022 0.000 0.974 69 V HN 0.873 nan 8.190 nan 0.000 0.480 70 L N 4.429 125.658 121.223 0.010 0.000 2.640 70 L HA 0.512 4.856 4.340 0.007 0.000 0.230 70 L C 0.883 177.770 176.870 0.027 0.000 1.123 70 L CA 0.521 55.370 54.840 0.014 0.000 0.900 70 L CB 0.316 42.376 42.059 0.001 0.000 1.146 70 L HN 0.857 nan 8.230 nan 0.000 0.484 71 G N -0.062 108.756 108.800 0.030 0.000 2.384 71 G HA2 0.343 4.307 3.960 0.007 0.000 0.300 71 G HA3 0.343 4.307 3.960 0.007 0.000 0.300 71 G C -2.053 172.870 174.900 0.039 0.000 1.582 71 G CA -0.765 44.358 45.100 0.038 0.000 0.875 71 G HN -0.170 nan 8.290 nan 0.000 0.628 72 L N 1.717 122.965 121.223 0.042 0.000 2.280 72 L HA 0.669 5.013 4.340 0.007 0.000 0.287 72 L C 1.139 178.043 176.870 0.056 0.000 1.023 72 L CA 0.091 54.958 54.840 0.045 0.000 0.819 72 L CB 1.537 43.620 42.059 0.040 0.000 1.212 72 L HN 0.867 nan 8.230 nan 0.000 0.420 73 G N 1.982 110.821 108.800 0.064 0.000 2.547 73 G HA2 0.353 4.317 3.960 0.007 0.000 0.291 73 G HA3 0.353 4.317 3.960 0.007 0.000 0.291 73 G C 0.955 175.911 174.900 0.094 0.000 1.211 73 G CA -0.293 44.858 45.100 0.085 0.000 0.950 73 G HN 0.750 nan 8.290 nan 0.000 0.504 74 I N -1.697 118.950 120.570 0.128 0.000 2.394 74 I HA 0.004 4.179 4.170 0.007 0.000 0.251 74 I C 0.841 177.014 176.117 0.094 0.000 1.136 74 I CA 1.151 62.549 61.300 0.162 0.000 1.425 74 I CB -0.226 37.971 38.000 0.328 0.000 1.079 74 I HN 0.537 nan 8.210 nan 0.000 0.425 75 N N 0.438 119.179 118.700 0.068 0.000 2.733 75 N HA 0.546 5.290 4.740 0.007 0.000 0.271 75 N C -0.164 175.372 175.510 0.043 0.000 1.720 75 N CA -0.196 52.877 53.050 0.039 0.000 0.803 75 N CB 0.930 39.422 38.487 0.009 0.000 1.208 75 N HN 0.517 nan 8.380 nan 0.000 0.498 76 G N 1.725 110.553 108.800 0.046 0.000 2.627 76 G HA2 -0.124 3.840 3.960 0.007 0.000 0.680 76 G HA3 -0.124 3.840 3.960 0.007 0.000 0.680 76 G C -1.079 173.846 174.900 0.041 0.000 1.341 76 G CA -1.185 43.939 45.100 0.040 0.000 0.835 76 G HN 0.503 nan 8.290 nan 0.000 0.643 77 K N -0.153 120.265 120.400 0.031 0.000 2.102 77 K HA 0.763 5.087 4.320 0.007 0.000 0.244 77 K C -0.198 176.412 176.600 0.017 0.000 1.021 77 K CA -0.902 55.402 56.287 0.027 0.000 0.913 77 K CB 1.708 34.222 32.500 0.023 0.000 1.062 77 K HN 0.426 nan 8.250 nan 0.000 0.485 78 V N 2.458 122.382 119.914 0.018 0.000 2.417 78 V HA 0.337 4.461 4.120 0.007 0.000 0.291 78 V C -0.288 175.800 176.094 -0.010 0.000 1.024 78 V CA -0.839 61.465 62.300 0.007 0.000 0.861 78 V CB 0.893 32.731 31.823 0.026 0.000 0.985 78 V HN 0.577 nan 8.190 nan 0.000 0.436 79 L N 3.173 124.375 121.223 -0.036 0.000 2.319 79 L HA 0.615 4.960 4.340 0.007 0.000 0.267 79 L C -0.214 176.609 176.870 -0.079 0.000 1.011 79 L CA -0.872 53.939 54.840 -0.048 0.000 0.818 79 L CB 1.890 43.915 42.059 -0.057 0.000 1.316 79 L HN 0.570 nan 8.230 nan 0.000 0.432 80 Q N 2.564 122.306 119.800 -0.095 0.000 2.286 80 Q HA 0.587 4.931 4.340 0.007 0.000 0.257 80 Q C -0.960 174.875 176.000 -0.274 0.000 0.941 80 Q CA 0.004 55.689 55.803 -0.196 0.000 0.912 80 Q CB 0.989 29.618 28.738 -0.181 0.000 1.192 80 Q HN 0.483 nan 8.270 nan 0.000 0.410 81 I N -0.731 119.606 120.570 -0.388 0.000 3.074 81 I HA 0.706 4.881 4.170 0.007 0.000 0.310 81 I C -1.348 174.507 176.117 -0.436 0.000 1.153 81 I CA -1.286 59.843 61.300 -0.284 0.000 0.993 81 I CB 1.920 39.845 38.000 -0.125 0.000 1.237 81 I HN 0.457 nan 8.210 nan 0.000 0.443 82 F N 1.012 121.103 119.950 0.235 0.000 2.556 82 F HA 0.402 4.934 4.527 0.007 0.000 0.314 82 F C 0.103 176.119 175.800 0.359 0.000 1.106 82 F CA -0.595 57.571 58.000 0.275 0.000 0.911 82 F CB 1.789 40.876 39.000 0.144 0.000 1.190 82 F HN 0.534 nan 8.300 nan 0.000 0.448 83 N N 2.733 121.781 118.700 0.579 0.000 2.427 83 N HA 0.023 4.768 4.740 0.007 0.000 0.269 83 N C 1.102 176.693 175.510 0.134 0.000 1.235 83 N CA 0.075 53.280 53.050 0.258 0.000 0.934 83 N CB 0.625 39.305 38.487 0.322 0.000 1.121 83 N HN 0.603 nan 8.380 nan 0.000 0.480 84 K N 2.414 122.820 120.400 0.011 0.000 2.044 84 K HA -0.213 4.111 4.320 0.007 0.000 0.210 84 K C 1.766 178.369 176.600 0.005 0.000 1.049 84 K CA 1.299 57.596 56.287 0.016 0.000 0.927 84 K CB 0.056 32.542 32.500 -0.024 0.000 0.713 84 K HN 0.549 nan 8.250 nan 0.000 0.443 85 R N -0.466 120.018 120.500 -0.027 0.000 2.062 85 R HA -0.071 4.273 4.340 0.007 0.000 0.229 85 R C 2.051 178.364 176.300 0.022 0.000 1.128 85 R CA 1.448 57.541 56.100 -0.011 0.000 0.960 85 R CB -0.191 30.091 30.300 -0.030 0.000 0.855 85 R HN 0.107 nan 8.270 nan 0.000 0.432 86 T N -0.312 114.273 114.554 0.053 0.000 3.044 86 T HA 0.013 4.367 4.350 0.007 0.000 0.250 86 T C 0.304 175.066 174.700 0.104 0.000 1.081 86 T CA 0.126 62.278 62.100 0.086 0.000 1.040 86 T CB 0.244 69.187 68.868 0.124 0.000 0.962 86 T HN 0.209 nan 8.240 nan 0.000 0.506 87 Q N 0.151 120.023 119.800 0.120 0.000 2.258 87 Q HA -0.169 4.175 4.340 0.007 0.000 0.167 87 Q C 0.177 176.302 176.000 0.207 0.000 0.586 87 Q CA 1.256 57.131 55.803 0.120 0.000 1.398 87 Q CB -1.315 27.449 28.738 0.043 0.000 1.415 87 Q HN 0.735 nan 8.270 nan 0.000 0.903 88 E N 1.576 121.903 120.200 0.212 0.000 2.404 88 E HA 0.138 4.493 4.350 0.007 0.000 0.261 88 E C 0.149 176.837 176.600 0.147 0.000 1.074 88 E CA 0.047 56.527 56.400 0.134 0.000 0.917 88 E CB 0.528 30.270 29.700 0.070 0.000 0.965 88 E HN 0.172 nan 8.360 nan 0.000 0.433 89 K N 2.417 122.747 120.400 -0.117 0.000 2.130 89 K HA 0.441 4.766 4.320 0.007 0.000 0.268 89 K C -0.998 175.242 176.600 -0.600 0.000 0.983 89 K CA -0.491 55.650 56.287 -0.244 0.000 0.893 89 K CB 1.054 33.454 32.500 -0.166 0.000 1.066 89 K HN 0.232 nan 8.250 nan 0.000 0.450 90 F N -0.049 119.809 119.950 -0.154 0.000 2.664 90 F HA 0.556 5.087 4.527 0.007 0.000 0.317 90 F C -0.763 174.927 175.800 -0.183 0.000 1.108 90 F CA -1.134 56.798 58.000 -0.112 0.000 0.957 90 F CB 2.230 41.187 39.000 -0.072 0.000 1.365 90 F HN 0.706 nan 8.300 nan 0.000 0.475 91 A N 1.543 124.411 122.820 0.081 0.000 2.330 91 A HA 0.785 5.109 4.320 0.007 0.000 0.327 91 A C -1.907 175.649 177.584 -0.046 0.000 1.155 91 A CA -0.574 51.456 52.037 -0.013 0.000 0.803 91 A CB 1.341 20.349 19.000 0.013 0.000 1.208 91 A HN 0.684 nan 8.150 nan 0.000 0.477 92 L N 1.868 123.039 121.223 -0.087 0.000 2.313 92 L HA 0.603 4.947 4.340 0.007 0.000 0.283 92 L C -0.177 176.654 176.870 -0.064 0.000 1.013 92 L CA -0.238 54.534 54.840 -0.114 0.000 0.816 92 L CB 1.370 43.324 42.059 -0.175 0.000 1.236 92 L HN 0.678 nan 8.230 nan 0.000 0.419 93 K N 5.840 126.217 120.400 -0.039 0.000 2.206 93 K HA 0.516 4.841 4.320 0.007 0.000 0.264 93 K C -1.184 175.402 176.600 -0.023 0.000 0.967 93 K CA -0.571 55.711 56.287 -0.008 0.000 0.844 93 K CB 1.134 33.657 32.500 0.038 0.000 1.099 93 K HN 0.713 nan 8.250 nan 0.000 0.441 94 M N 6.167 125.752 119.600 -0.025 0.000 2.149 94 M HA 0.344 4.829 4.480 0.007 0.000 0.342 94 M C -1.116 175.184 176.300 0.001 0.000 1.068 94 M CA -0.685 54.594 55.300 -0.036 0.000 0.991 94 M CB 0.959 33.517 32.600 -0.071 0.000 1.596 94 M HN 0.473 nan 8.290 nan 0.000 0.439 95 L N 2.417 123.646 121.223 0.010 0.000 2.354 95 L HA 0.489 4.833 4.340 0.007 0.000 0.269 95 L C -0.211 176.679 176.870 0.033 0.000 1.005 95 L CA -0.808 54.047 54.840 0.026 0.000 0.819 95 L CB 2.211 44.287 42.059 0.028 0.000 1.311 95 L HN 0.599 nan 8.230 nan 0.000 0.423 96 Q N 1.851 121.674 119.800 0.038 0.000 2.294 96 Q HA 0.080 4.424 4.340 0.007 0.000 0.257 96 Q C -0.831 175.185 176.000 0.027 0.000 0.955 96 Q CA -0.629 55.200 55.803 0.043 0.000 0.936 96 Q CB 1.314 30.079 28.738 0.044 0.000 1.188 96 Q HN 0.438 nan 8.270 nan 0.000 0.420 97 D N 2.865 123.282 120.400 0.027 0.000 2.531 97 D HA 0.032 4.677 4.640 0.007 0.000 0.239 97 D C -0.609 175.697 176.300 0.009 0.000 1.144 97 D CA 0.435 54.445 54.000 0.016 0.000 0.869 97 D CB 0.044 40.853 40.800 0.016 0.000 1.160 97 D HN 0.647 nan 8.370 nan 0.000 0.484 98 C N 2.611 121.913 119.300 0.003 0.000 3.216 98 C HA 0.425 4.890 4.460 0.007 0.000 0.346 98 C C -1.947 173.040 174.990 -0.005 0.000 1.384 98 C CA -0.905 58.111 59.018 -0.002 0.000 1.208 98 C CB 0.963 28.701 27.740 -0.005 0.000 1.483 98 C HN 0.361 nan 8.230 nan 0.000 0.453 99 P HA -0.135 nan 4.420 nan 0.000 0.216 99 P C 1.381 178.674 177.300 -0.011 0.000 1.150 99 P CA 1.913 65.007 63.100 -0.010 0.000 0.837 99 P CB 0.040 31.732 31.700 -0.013 0.000 0.786 100 K N -0.155 120.234 120.400 -0.019 0.000 2.009 100 K HA -0.113 4.211 4.320 0.007 0.000 0.210 100 K C 2.316 178.910 176.600 -0.010 0.000 1.049 100 K CA 1.757 58.028 56.287 -0.027 0.000 0.929 100 K CB -0.607 31.866 32.500 -0.046 0.000 0.714 100 K HN 0.030 nan 8.250 nan 0.000 0.440 101 A N 1.383 124.202 122.820 -0.002 0.000 1.930 101 A HA -0.129 4.195 4.320 0.007 0.000 0.217 101 A C 2.000 179.594 177.584 0.018 0.000 1.175 101 A CA 1.045 53.090 52.037 0.013 0.000 0.627 101 A CB -0.296 18.712 19.000 0.014 0.000 0.815 101 A HN 0.158 nan 8.150 nan 0.000 0.443 102 R N -0.499 120.005 120.500 0.008 0.000 2.105 102 R HA -0.121 4.223 4.340 0.007 0.000 0.239 102 R C 2.281 178.591 176.300 0.018 0.000 1.135 102 R CA 1.665 57.768 56.100 0.005 0.000 0.967 102 R CB -0.543 29.755 30.300 -0.003 0.000 0.861 102 R HN 0.637 nan 8.270 nan 0.000 0.442 103 R N 0.787 121.301 120.500 0.023 0.000 2.073 103 R HA -0.102 4.242 4.340 0.007 0.000 0.229 103 R C 2.156 178.498 176.300 0.069 0.000 1.120 103 R CA 1.376 57.499 56.100 0.038 0.000 0.967 103 R CB -0.066 30.250 30.300 0.026 0.000 0.862 103 R HN 0.264 nan 8.270 nan 0.000 0.436 104 E N -0.115 120.131 120.200 0.076 0.000 2.049 104 E HA -0.216 4.139 4.350 0.007 0.000 0.198 104 E C 1.758 178.438 176.600 0.133 0.000 1.007 104 E CA 2.098 58.578 56.400 0.133 0.000 0.809 104 E CB -0.003 29.776 29.700 0.131 0.000 0.749 104 E HN 0.180 nan 8.360 nan 0.000 0.450 105 V N 1.477 121.443 119.914 0.086 0.000 2.343 105 V HA -0.222 3.902 4.120 0.007 0.000 0.247 105 V C 2.515 178.662 176.094 0.088 0.000 1.051 105 V CA 1.990 64.327 62.300 0.062 0.000 1.036 105 V CB -0.585 31.242 31.823 0.008 0.000 0.654 105 V HN 0.320 nan 8.190 nan 0.000 0.451 106 E N 0.149 120.395 120.200 0.075 0.000 2.051 106 E HA -0.165 4.189 4.350 0.007 0.000 0.192 106 E C 2.232 178.912 176.600 0.134 0.000 0.991 106 E CA 1.404 57.863 56.400 0.099 0.000 0.799 106 E CB -0.184 29.554 29.700 0.063 0.000 0.748 106 E HN 0.532 nan 8.360 nan 0.000 0.449 107 L N -0.535 120.744 121.223 0.094 0.000 2.056 107 L HA -0.167 4.177 4.340 0.007 0.000 0.207 107 L C 2.656 179.469 176.870 -0.095 0.000 1.078 107 L CA 1.251 56.132 54.840 0.067 0.000 0.749 107 L CB -0.577 41.566 42.059 0.141 0.000 0.901 107 L HN 0.292 nan 8.230 nan 0.000 0.433 108 H N -0.768 118.076 119.070 -0.376 0.000 2.352 108 H HA -0.287 4.274 4.556 0.007 0.000 0.299 108 H C 2.220 177.343 175.328 -0.341 0.000 1.097 108 H CA 1.791 57.350 56.048 -0.815 0.000 1.311 108 H CB -0.048 29.391 29.762 -0.537 0.000 1.377 108 H HN 0.451 nan 8.280 nan 0.000 0.504 109 W N 1.886 123.135 121.300 -0.084 0.000 2.358 109 W HA -0.205 4.459 4.660 0.007 0.000 0.303 109 W C 2.124 178.635 176.519 -0.013 0.000 1.208 109 W CA 1.257 58.561 57.345 -0.068 0.000 1.274 109 W CB -0.243 29.177 29.460 -0.067 0.000 1.138 109 W HN 0.187 nan 8.180 nan 0.000 0.515 110 R N 0.527 121.011 120.500 -0.028 0.000 2.096 110 R HA -0.099 4.245 4.340 0.007 0.000 0.235 110 R C 2.407 178.693 176.300 -0.023 0.000 1.127 110 R CA 1.953 58.020 56.100 -0.054 0.000 0.968 110 R CB -0.602 29.736 30.300 0.063 0.000 0.861 110 R HN 0.115 nan 8.270 nan 0.000 0.440 111 A N -1.097 121.721 122.820 -0.003 0.000 2.218 111 A HA 0.040 4.364 4.320 0.007 0.000 0.209 111 A C 1.791 179.377 177.584 0.003 0.000 1.168 111 A CA 0.646 52.779 52.037 0.161 0.000 0.804 111 A CB -0.126 18.982 19.000 0.180 0.000 0.834 111 A HN 0.294 nan 8.150 nan 0.000 0.482 112 S N -0.270 115.341 115.700 -0.148 0.000 2.447 112 S HA -0.187 4.287 4.470 0.007 0.000 0.233 112 S C 1.961 176.421 174.600 -0.235 0.000 1.006 112 S CA 1.459 59.559 58.200 -0.167 0.000 0.957 112 S CB -0.345 62.663 63.200 -0.320 0.000 0.773 112 S HN 0.710 nan 8.310 nan 0.000 0.507 113 Q N 0.071 119.694 119.800 -0.295 0.000 2.096 113 Q HA -0.085 4.259 4.340 0.007 0.000 0.204 113 Q C 1.420 177.211 176.000 -0.347 0.000 0.982 113 Q CA 0.878 56.509 55.803 -0.287 0.000 0.850 113 Q CB -0.586 28.020 28.738 -0.220 0.000 0.901 113 Q HN 0.647 nan 8.270 nan 0.000 0.422 114 C N 2.558 121.531 119.300 -0.545 0.000 2.538 114 C HA -0.003 4.461 4.460 0.007 0.000 0.408 114 C C -1.096 173.738 174.990 -0.260 0.000 1.421 114 C CA -1.383 57.295 59.018 -0.566 0.000 1.642 114 C CB 0.325 27.695 27.740 -0.616 0.000 2.553 114 C HN 0.318 nan 8.230 nan 0.000 0.604 115 P HA -0.094 nan 4.420 nan 0.000 0.221 115 P C 0.734 177.823 177.300 -0.352 0.000 1.145 115 P CA 1.606 64.539 63.100 -0.278 0.000 0.795 115 P CB -0.148 31.353 31.700 -0.332 0.000 0.775 116 H N -1.736 117.289 119.070 -0.074 0.000 2.505 116 H HA 0.337 4.898 4.556 0.007 0.000 0.286 116 H C 0.467 175.778 175.328 -0.028 0.000 1.072 116 H CA -0.164 55.854 56.048 -0.050 0.000 1.141 116 H CB 0.337 30.069 29.762 -0.050 0.000 1.550 116 H HN 0.205 nan 8.280 nan 0.000 0.547 117 I N 0.848 121.458 120.570 0.066 0.000 2.465 117 I HA 0.067 4.241 4.170 0.007 0.000 0.291 117 I C 0.180 176.368 176.117 0.119 0.000 1.014 117 I CA -0.904 60.466 61.300 0.117 0.000 1.093 117 I CB 3.182 41.281 38.000 0.164 0.000 1.267 117 I HN -0.188 nan 8.210 nan 0.000 0.431 118 V N 7.310 127.331 119.914 0.178 0.000 2.584 118 V HA -0.023 4.101 4.120 0.007 0.000 0.303 118 V C 0.542 176.778 176.094 0.236 0.000 1.035 118 V CA 0.411 62.830 62.300 0.198 0.000 1.172 118 V CB 0.348 32.310 31.823 0.232 0.000 0.896 118 V HN 0.726 nan 8.190 nan 0.000 0.486 119 R N 6.130 126.705 120.500 0.125 0.000 2.234 119 R HA 0.399 4.743 4.340 0.007 0.000 0.324 119 R C -0.180 176.157 176.300 0.062 0.000 1.054 119 R CA -0.567 55.575 56.100 0.070 0.000 0.912 119 R CB 0.514 30.837 30.300 0.039 0.000 1.030 119 R HN 0.801 nan 8.270 nan 0.000 0.455 120 I N 5.099 125.670 120.570 0.001 0.000 2.533 120 I HA -0.087 4.087 4.170 0.007 0.000 0.284 120 I C 1.227 177.410 176.117 0.109 0.000 1.109 120 I CA -0.111 61.192 61.300 0.005 0.000 1.412 120 I CB 1.444 39.446 38.000 0.003 0.000 1.396 120 I HN 0.571 nan 8.210 nan 0.000 0.543 121 V N 4.827 124.780 119.914 0.064 0.000 2.500 121 V HA 0.052 4.176 4.120 0.007 0.000 0.243 121 V C 0.270 176.379 176.094 0.027 0.000 1.039 121 V CA 1.424 63.753 62.300 0.048 0.000 1.053 121 V CB -0.280 31.509 31.823 -0.056 0.000 0.695 121 V HN 0.760 nan 8.190 nan 0.000 0.463 122 D N -2.057 118.332 120.400 -0.019 0.000 2.663 122 D HA 0.450 5.094 4.640 0.007 0.000 0.233 122 D C -1.524 174.703 176.300 -0.120 0.000 1.240 122 D CA -0.087 53.853 54.000 -0.100 0.000 0.774 122 D CB 3.028 43.796 40.800 -0.053 0.000 1.443 122 D HN -0.127 nan 8.370 nan 0.000 0.441 123 V N 2.150 121.911 119.914 -0.255 0.000 2.531 123 V HA 0.428 4.553 4.120 0.007 0.000 0.301 123 V C -1.013 174.913 176.094 -0.280 0.000 1.034 123 V CA -0.664 61.530 62.300 -0.177 0.000 0.865 123 V CB 1.256 32.966 31.823 -0.188 0.000 0.995 123 V HN 0.421 nan 8.190 nan 0.000 0.424 124 Y N 1.921 122.170 120.300 -0.084 0.000 2.420 124 Y HA 0.541 5.095 4.550 0.007 0.000 0.334 124 Y C 0.439 176.307 175.900 -0.053 0.000 1.094 124 Y CA -0.602 57.463 58.100 -0.059 0.000 1.126 124 Y CB 1.751 40.184 38.460 -0.045 0.000 1.217 124 Y HN 0.617 nan 8.280 nan 0.000 0.462 125 E N 3.265 123.523 120.200 0.097 0.000 2.186 125 E HA 0.353 4.707 4.350 0.007 0.000 0.255 125 E C -1.437 175.211 176.600 0.081 0.000 0.881 125 E CA -0.286 56.149 56.400 0.059 0.000 0.752 125 E CB 0.436 30.141 29.700 0.009 0.000 1.176 125 E HN 0.836 nan 8.360 nan 0.000 0.421 126 N N 3.173 121.922 118.700 0.081 0.000 2.577 126 N HA 0.473 5.217 4.740 0.007 0.000 0.285 126 N C -1.079 174.479 175.510 0.081 0.000 1.309 126 N CA -0.837 52.260 53.050 0.078 0.000 0.798 126 N CB 1.607 40.134 38.487 0.067 0.000 1.463 126 N HN 0.249 nan 8.380 nan 0.000 0.518 127 L N 2.021 123.297 121.223 0.087 0.000 2.272 127 L HA 0.359 4.704 4.340 0.007 0.000 0.289 127 L C -1.387 175.582 176.870 0.165 0.000 1.032 127 L CA -0.529 54.369 54.840 0.096 0.000 0.810 127 L CB 0.465 42.559 42.059 0.059 0.000 1.205 127 L HN 0.530 nan 8.230 nan 0.000 0.422 128 Y N 3.892 124.194 120.300 0.004 0.000 2.332 128 Y HA 0.518 5.073 4.550 0.007 0.000 0.326 128 Y C 0.392 176.293 175.900 0.002 0.000 0.978 128 Y CA -1.037 57.064 58.100 0.002 0.000 1.205 128 Y CB 1.483 39.943 38.460 0.000 0.000 1.131 128 Y HN 0.692 nan 8.280 nan 0.000 0.462 129 A N 4.136 126.734 122.820 -0.369 0.000 2.519 129 A HA 0.019 4.343 4.320 0.007 0.000 0.297 129 A C 1.582 179.071 177.584 -0.158 0.000 1.472 129 A CA 1.475 53.310 52.037 -0.336 0.000 0.739 129 A CB -2.056 16.623 19.000 -0.535 0.000 1.096 129 A HN 2.465 nan 8.150 nan 0.000 0.414 130 G N -1.472 107.283 108.800 -0.076 0.000 2.244 130 G HA2 -0.313 3.651 3.960 0.007 0.000 0.274 130 G HA3 -0.313 3.651 3.960 0.007 0.000 0.274 130 G C 0.229 175.116 174.900 -0.022 0.000 1.002 130 G CA 1.330 46.408 45.100 -0.037 0.000 0.740 130 G HN 1.266 nan 8.290 nan 0.000 0.516 131 R N -0.581 119.912 120.500 -0.012 0.000 2.750 131 R HA 0.439 4.783 4.340 0.007 0.000 0.281 131 R C 0.250 176.578 176.300 0.047 0.000 0.972 131 R CA -0.969 55.139 56.100 0.013 0.000 0.912 131 R CB 1.417 31.721 30.300 0.006 0.000 1.187 131 R HN 0.148 nan 8.270 nan 0.000 0.464 132 K N 0.894 121.318 120.400 0.040 0.000 2.319 132 K HA 0.177 4.501 4.320 0.007 0.000 0.265 132 K C -0.730 175.907 176.600 0.061 0.000 1.000 132 K CA 0.210 56.525 56.287 0.047 0.000 0.943 132 K CB 0.622 33.139 32.500 0.028 0.000 0.950 132 K HN 0.439 nan 8.250 nan 0.000 0.485 133 C N 3.071 122.408 119.300 0.062 0.000 2.701 133 C HA 0.300 4.764 4.460 0.007 0.000 0.336 133 C C -1.198 173.816 174.990 0.040 0.000 1.123 133 C CA -1.065 57.989 59.018 0.060 0.000 1.326 133 C CB 0.901 28.687 27.740 0.075 0.000 1.833 133 C HN 0.546 nan 8.230 nan 0.000 0.473 134 L N 4.535 125.774 121.223 0.027 0.000 2.265 134 L HA 0.561 4.905 4.340 0.007 0.000 0.288 134 L C -0.197 176.683 176.870 0.017 0.000 1.058 134 L CA 0.286 55.137 54.840 0.020 0.000 0.809 134 L CB 0.713 42.777 42.059 0.008 0.000 1.179 134 L HN 0.558 nan 8.230 nan 0.000 0.429 135 L N 5.572 126.817 121.223 0.037 0.000 2.325 135 L HA 0.558 4.902 4.340 0.007 0.000 0.281 135 L C -0.227 176.665 176.870 0.036 0.000 1.004 135 L CA -0.370 54.478 54.840 0.013 0.000 0.823 135 L CB 1.858 43.903 42.059 -0.024 0.000 1.236 135 L HN 0.396 nan 8.230 nan 0.000 0.415 136 I N 3.768 124.332 120.570 -0.009 0.000 2.339 136 I HA 0.316 4.490 4.170 0.007 0.000 0.290 136 I C -0.268 175.817 176.117 -0.053 0.000 0.994 136 I CA -0.783 60.503 61.300 -0.024 0.000 1.191 136 I CB 1.914 39.892 38.000 -0.036 0.000 1.343 136 I HN 0.226 nan 8.210 nan 0.000 0.458 137 V N 7.642 127.517 119.914 -0.065 0.000 2.383 137 V HA 0.441 4.565 4.120 0.007 0.000 0.275 137 V C 0.310 176.370 176.094 -0.057 0.000 1.036 137 V CA -0.364 61.852 62.300 -0.139 0.000 0.889 137 V CB 1.086 32.737 31.823 -0.286 0.000 0.985 137 V HN 0.699 nan 8.190 nan 0.000 0.459 138 M N 2.843 122.450 119.600 0.013 0.000 2.644 138 M HA 0.683 5.167 4.480 0.007 0.000 0.304 138 M C -0.172 176.260 176.300 0.220 0.000 1.215 138 M CA -0.883 54.472 55.300 0.091 0.000 0.871 138 M CB 2.000 34.644 32.600 0.074 0.000 1.740 138 M HN 0.708 nan 8.290 nan 0.000 0.464 139 E N 0.381 120.723 120.200 0.236 0.000 2.467 139 E HA 0.086 4.440 4.350 0.007 0.000 0.264 139 E C -0.959 175.704 176.600 0.106 0.000 1.020 139 E CA -0.508 56.030 56.400 0.230 0.000 0.945 139 E CB 0.805 30.592 29.700 0.145 0.000 0.942 139 E HN 0.675 nan 8.360 nan 0.000 0.449 140 C N 5.061 124.354 119.300 -0.012 0.000 2.464 140 C HA 0.229 4.693 4.460 0.007 0.000 0.370 140 C C 0.379 175.359 174.990 -0.016 0.000 1.267 140 C CA -0.563 58.427 59.018 -0.047 0.000 1.781 140 C CB -1.569 26.081 27.740 -0.151 0.000 2.431 140 C HN 0.671 nan 8.230 nan 0.000 0.556 141 L N 6.604 127.836 121.223 0.016 0.000 2.512 141 L HA 0.249 4.594 4.340 0.007 0.000 0.247 141 L C 0.726 177.619 176.870 0.039 0.000 1.204 141 L CA -0.049 54.812 54.840 0.035 0.000 1.153 141 L CB -0.071 42.017 42.059 0.047 0.000 1.415 141 L HN 0.752 nan 8.230 nan 0.000 0.406 142 D N -0.934 119.481 120.400 0.025 0.000 2.340 142 D HA -0.048 4.596 4.640 0.007 0.000 0.220 142 D C 1.819 178.144 176.300 0.043 0.000 1.039 142 D CA 0.199 54.214 54.000 0.025 0.000 0.866 142 D CB 0.287 41.090 40.800 0.006 0.000 0.913 142 D HN 0.355 nan 8.370 nan 0.000 0.523 143 G N -0.215 108.628 108.800 0.072 0.000 2.625 143 G HA2 0.305 4.269 3.960 0.007 0.000 0.214 143 G HA3 0.305 4.269 3.960 0.007 0.000 0.214 143 G C 1.010 175.980 174.900 0.117 0.000 1.132 143 G CA 0.042 45.197 45.100 0.092 0.000 0.782 143 G HN 0.713 nan 8.290 nan 0.000 0.538 144 G N -0.362 108.502 108.800 0.107 0.000 2.760 144 G HA2 -0.184 3.780 3.960 0.007 0.000 0.246 144 G HA3 -0.184 3.780 3.960 0.007 0.000 0.246 144 G C -0.256 174.717 174.900 0.123 0.000 1.359 144 G CA -0.313 44.846 45.100 0.099 0.000 0.861 144 G HN 0.490 nan 8.290 nan 0.000 0.541 145 E N -0.575 119.684 120.200 0.099 0.000 2.408 145 E HA 0.305 4.659 4.350 0.007 0.000 0.259 145 E C 1.601 178.246 176.600 0.074 0.000 1.110 145 E CA -0.146 56.297 56.400 0.071 0.000 0.929 145 E CB 0.985 30.745 29.700 0.101 0.000 0.971 145 E HN 0.609 nan 8.360 nan 0.000 0.438 146 L N 1.480 122.656 121.223 -0.078 0.000 2.017 146 L HA -0.162 4.183 4.340 0.007 0.000 0.208 146 L C 1.570 178.343 176.870 -0.161 0.000 1.073 146 L CA 1.803 56.534 54.840 -0.181 0.000 0.745 146 L CB -0.259 41.471 42.059 -0.549 0.000 0.894 146 L HN 0.593 nan 8.230 nan 0.000 0.432 147 F N -1.206 118.800 119.950 0.093 0.000 2.748 147 F HA -0.004 4.527 4.527 0.007 0.000 0.299 147 F C 2.231 178.042 175.800 0.019 0.000 1.154 147 F CA 0.452 58.482 58.000 0.050 0.000 1.446 147 F CB -0.173 38.909 39.000 0.137 0.000 1.112 147 F HN 0.055 nan 8.300 nan 0.000 0.584 148 S N -0.205 115.606 115.700 0.185 0.000 2.406 148 S HA -0.096 4.378 4.470 0.007 0.000 0.224 148 S C 1.942 176.571 174.600 0.049 0.000 1.030 148 S CA 0.525 58.792 58.200 0.112 0.000 0.958 148 S CB -0.092 63.174 63.200 0.111 0.000 0.811 148 S HN 0.222 nan 8.310 nan 0.000 0.489 149 R N 1.196 121.722 120.500 0.043 0.000 2.115 149 R HA 0.135 4.479 4.340 0.007 0.000 0.226 149 R C 1.808 178.061 176.300 -0.080 0.000 1.100 149 R CA 0.935 57.018 56.100 -0.029 0.000 0.980 149 R CB -0.310 29.962 30.300 -0.047 0.000 0.875 149 R HN 0.264 nan 8.270 nan 0.000 0.445 150 I N 0.514 121.027 120.570 -0.095 0.000 2.353 150 I HA -0.188 3.986 4.170 0.007 0.000 0.248 150 I C 2.069 178.088 176.117 -0.164 0.000 1.119 150 I CA 1.287 62.439 61.300 -0.246 0.000 1.417 150 I CB -1.141 36.653 38.000 -0.344 0.000 1.078 150 I HN 0.367 nan 8.210 nan 0.000 0.421 151 Q N 0.604 120.355 119.800 -0.082 0.000 2.541 151 Q HA -0.161 4.183 4.340 0.007 0.000 0.215 151 Q C -0.512 175.453 176.000 -0.059 0.000 0.977 151 Q CA 0.762 56.520 55.803 -0.075 0.000 0.934 151 Q CB 0.084 28.792 28.738 -0.050 0.000 0.988 151 Q HN 0.380 nan 8.270 nan 0.000 0.521 152 D N 0.055 120.422 120.400 -0.056 0.000 2.634 152 D HA 0.271 4.916 4.640 0.007 0.000 0.318 152 D C -0.601 175.675 176.300 -0.041 0.000 1.226 152 D CA -0.123 53.852 54.000 -0.041 0.000 0.899 152 D CB 0.672 41.453 40.800 -0.032 0.000 1.025 152 D HN 0.084 nan 8.370 nan 0.000 0.501 153 R N -0.194 120.284 120.500 -0.037 0.000 3.057 153 R HA 0.862 5.206 4.340 0.007 0.000 0.108 153 R C 0.055 176.343 176.300 -0.020 0.000 0.620 153 R CA -0.708 55.377 56.100 -0.024 0.000 0.400 153 R CB 0.381 30.673 30.300 -0.014 0.000 0.615 153 R HN 0.212 nan 8.270 nan 0.000 0.330 158 F N 1.982 121.910 119.950 -0.037 0.000 2.394 158 F HA 0.601 5.132 4.527 0.007 0.000 0.340 158 F C 0.995 176.780 175.800 -0.025 0.000 1.105 158 F CA 0.621 58.607 58.000 -0.024 0.000 1.124 158 F CB 1.393 40.385 39.000 -0.014 0.000 1.145 158 F HN 0.821 nan 8.300 nan 0.000 0.505 159 T N 0.912 115.160 114.554 -0.511 0.000 2.932 159 T HA 0.228 4.582 4.350 0.007 0.000 0.289 159 T C 0.696 175.098 174.700 -0.497 0.000 1.039 159 T CA -0.749 61.119 62.100 -0.385 0.000 1.024 159 T CB 1.735 70.476 68.868 -0.213 0.000 1.090 159 T HN 0.821 nan 8.240 nan 0.000 0.496 160 E N 0.390 120.438 120.200 -0.253 0.000 2.160 160 E HA -0.227 4.127 4.350 0.007 0.000 0.195 160 E C 2.132 178.640 176.600 -0.154 0.000 0.991 160 E CA 1.016 57.344 56.400 -0.119 0.000 0.810 160 E CB 0.008 29.726 29.700 0.028 0.000 0.742 160 E HN 0.685 nan 8.360 nan 0.000 0.466 161 R N 0.497 120.872 120.500 -0.209 0.000 2.092 161 R HA -0.135 4.209 4.340 0.007 0.000 0.231 161 R C 1.894 178.027 176.300 -0.278 0.000 1.119 161 R CA 1.665 57.616 56.100 -0.248 0.000 0.970 161 R CB 0.025 30.215 30.300 -0.183 0.000 0.864 161 R HN 0.179 nan 8.270 nan 0.000 0.440 162 E N -0.001 120.022 120.200 -0.295 0.000 2.150 162 E HA -0.130 4.224 4.350 0.007 0.000 0.193 162 E C 1.926 178.423 176.600 -0.172 0.000 0.985 162 E CA 1.000 57.265 56.400 -0.226 0.000 0.814 162 E CB -0.049 29.517 29.700 -0.223 0.000 0.752 162 E HN 0.467 nan 8.360 nan 0.000 0.466 163 A N 0.980 123.624 122.820 -0.292 0.000 1.933 163 A HA -0.215 4.110 4.320 0.007 0.000 0.218 163 A C 2.255 179.821 177.584 -0.029 0.000 1.175 163 A CA 1.746 53.788 52.037 0.009 0.000 0.628 163 A CB -0.631 18.422 19.000 0.089 0.000 0.814 163 A HN 0.237 nan 8.150 nan 0.000 0.444 164 S N -0.531 114.944 115.700 -0.375 0.000 2.382 164 S HA -0.212 4.262 4.470 0.007 0.000 0.228 164 S C 1.866 176.229 174.600 -0.395 0.000 1.027 164 S CA 1.820 59.510 58.200 -0.850 0.000 0.991 164 S CB -0.319 62.106 63.200 -1.291 0.000 0.823 164 S HN 0.658 nan 8.310 nan 0.000 0.469 165 E N 0.237 120.292 120.200 -0.242 0.000 2.107 165 E HA 0.006 4.360 4.350 0.007 0.000 0.191 165 E C 1.999 178.570 176.600 -0.048 0.000 0.982 165 E CA 1.259 57.582 56.400 -0.128 0.000 0.809 165 E CB -0.154 29.497 29.700 -0.082 0.000 0.756 165 E HN 0.579 nan 8.360 nan 0.000 0.459 166 I N 0.423 120.999 120.570 0.010 0.000 2.202 166 I HA -0.266 3.909 4.170 0.007 0.000 0.242 166 I C 2.223 178.353 176.117 0.021 0.000 1.091 166 I CA 0.710 62.039 61.300 0.048 0.000 1.368 166 I CB -0.153 37.926 38.000 0.132 0.000 1.058 166 I HN 0.191 nan 8.210 nan 0.000 0.410 167 M N 0.514 120.160 119.600 0.078 0.000 2.213 167 M HA -0.215 4.269 4.480 0.007 0.000 0.263 167 M C 2.261 178.652 176.300 0.153 0.000 1.062 167 M CA 1.643 57.045 55.300 0.170 0.000 1.105 167 M CB -1.103 31.709 32.600 0.353 0.000 1.385 167 M HN 0.192 nan 8.290 nan 0.000 0.417 168 K N 0.122 120.546 120.400 0.039 0.000 2.057 168 K HA -0.118 4.206 4.320 0.007 0.000 0.206 168 K C 2.063 178.619 176.600 -0.073 0.000 1.050 168 K CA 1.799 58.094 56.287 0.013 0.000 0.935 168 K CB 0.033 32.493 32.500 -0.067 0.000 0.715 168 K HN 0.358 nan 8.250 nan 0.000 0.439 169 S N 0.242 115.835 115.700 -0.177 0.000 2.436 169 S HA -0.043 4.431 4.470 0.007 0.000 0.228 169 S C 1.978 176.292 174.600 -0.475 0.000 1.014 169 S CA 0.610 58.508 58.200 -0.504 0.000 0.950 169 S CB -0.419 62.473 63.200 -0.514 0.000 0.784 169 S HN 0.332 nan 8.310 nan 0.000 0.504 170 I N 2.322 122.754 120.570 -0.229 0.000 2.252 170 I HA -0.031 4.143 4.170 0.007 0.000 0.245 170 I C 2.943 178.965 176.117 -0.158 0.000 1.102 170 I CA 1.164 62.354 61.300 -0.184 0.000 1.385 170 I CB -1.087 36.831 38.000 -0.135 0.000 1.064 170 I HN 0.475 nan 8.210 nan 0.000 0.414 171 G N 0.412 109.171 108.800 -0.069 0.000 2.440 171 G HA2 -0.247 3.718 3.960 0.007 0.000 0.218 171 G HA3 -0.247 3.718 3.960 0.007 0.000 0.218 171 G C 1.520 176.401 174.900 -0.032 0.000 1.154 171 G CA 0.680 45.765 45.100 -0.025 0.000 0.767 171 G HN 0.409 nan 8.290 nan 0.000 0.552 172 E N 0.435 120.605 120.200 -0.050 0.000 2.085 172 E HA -0.122 4.232 4.350 0.007 0.000 0.194 172 E C 2.948 179.563 176.600 0.026 0.000 0.994 172 E CA 0.827 57.219 56.400 -0.013 0.000 0.801 172 E CB -0.198 29.471 29.700 -0.052 0.000 0.743 172 E HN 0.427 nan 8.360 nan 0.000 0.453 173 A N 1.475 124.278 122.820 -0.029 0.000 1.858 173 A HA -0.199 4.125 4.320 0.007 0.000 0.216 173 A C 2.127 179.722 177.584 0.019 0.000 1.190 173 A CA 1.275 53.335 52.037 0.038 0.000 0.617 173 A CB -0.518 18.479 19.000 -0.006 0.000 0.827 173 A HN 0.128 nan 8.150 nan 0.000 0.443 174 I N 0.274 120.775 120.570 -0.116 0.000 2.208 174 I HA -0.288 3.886 4.170 0.007 0.000 0.245 174 I C 2.656 178.607 176.117 -0.277 0.000 1.097 174 I CA 2.082 63.221 61.300 -0.267 0.000 1.363 174 I CB -1.586 36.169 38.000 -0.409 0.000 1.051 174 I HN 0.659 nan 8.210 nan 0.000 0.413 175 Q N 0.290 120.021 119.800 -0.115 0.000 2.096 175 Q HA -0.278 4.066 4.340 0.007 0.000 0.204 175 Q C 2.492 178.535 176.000 0.071 0.000 0.982 175 Q CA 1.853 57.646 55.803 -0.015 0.000 0.850 175 Q CB -0.452 28.320 28.738 0.057 0.000 0.901 175 Q HN 0.493 nan 8.270 nan 0.000 0.422 176 Y N 0.733 121.041 120.300 0.012 0.000 2.114 176 Y HA -0.230 4.324 4.550 0.008 0.000 0.284 176 Y C 1.833 177.780 175.900 0.079 0.000 1.143 176 Y CA 1.869 59.997 58.100 0.047 0.000 1.135 176 Y CB -0.277 38.215 38.460 0.053 0.000 0.980 176 Y HN 0.129 nan 8.280 nan 0.000 0.499 177 L N -0.751 120.566 121.223 0.156 0.000 1.990 177 L HA -0.346 3.998 4.340 0.007 0.000 0.213 177 L C 2.502 179.470 176.870 0.164 0.000 1.072 177 L CA 2.076 57.011 54.840 0.159 0.000 0.755 177 L CB -0.894 41.315 42.059 0.250 0.000 0.889 177 L HN 0.403 nan 8.230 nan 0.000 0.432 178 H N -1.084 117.991 119.070 0.009 0.000 2.387 178 H HA -0.130 4.431 4.556 0.008 0.000 0.299 178 H C 2.538 177.842 175.328 -0.041 0.000 1.090 178 H CA 1.172 57.219 56.048 -0.001 0.000 1.332 178 H CB 0.130 29.902 29.762 0.017 0.000 1.386 178 H HN 0.445 nan 8.280 nan 0.000 0.516 179 S N 1.399 117.125 115.700 0.045 0.000 2.423 179 S HA -0.095 4.379 4.470 0.007 0.000 0.231 179 S C 1.778 176.311 174.600 -0.112 0.000 1.014 179 S CA 0.902 59.078 58.200 -0.040 0.000 0.965 179 S CB -0.601 62.559 63.200 -0.066 0.000 0.785 179 S HN 0.570 nan 8.310 nan 0.000 0.495 180 I N -1.644 118.816 120.570 -0.183 0.000 3.884 180 I HA 0.454 4.629 4.170 0.007 0.000 0.330 180 I C -0.353 175.728 176.117 -0.060 0.000 1.451 180 I CA -0.562 60.641 61.300 -0.162 0.000 1.165 180 I CB -1.268 36.570 38.000 -0.271 0.000 1.097 180 I HN 0.034 nan 8.210 nan 0.000 0.404 181 N N 1.666 120.351 118.700 -0.026 0.000 2.756 181 N HA -0.131 4.613 4.740 0.007 0.000 0.248 181 N C -0.936 174.583 175.510 0.016 0.000 1.062 181 N CA 0.676 53.719 53.050 -0.011 0.000 0.696 181 N CB -1.008 37.468 38.487 -0.018 0.000 0.946 181 N HN 0.567 nan 8.380 nan 0.000 0.548 182 I N -0.103 120.505 120.570 0.063 0.000 2.533 182 I HA 0.618 4.792 4.170 0.007 0.000 0.290 182 I C 0.001 176.212 176.117 0.157 0.000 1.056 182 I CA -0.904 60.464 61.300 0.113 0.000 1.057 182 I CB 1.909 40.015 38.000 0.178 0.000 1.240 182 I HN 0.130 nan 8.210 nan 0.000 0.423 183 A N 3.743 126.627 122.820 0.107 0.000 2.305 183 A HA 0.377 4.701 4.320 0.007 0.000 0.322 183 A C 0.320 177.996 177.584 0.153 0.000 1.187 183 A CA -0.256 51.861 52.037 0.134 0.000 0.825 183 A CB 0.470 19.495 19.000 0.041 0.000 1.164 183 A HN 0.924 nan 8.150 nan 0.000 0.498 184 H N 1.473 120.587 119.070 0.072 0.000 2.343 184 H HA 0.030 4.590 4.556 0.007 0.000 0.303 184 H C 0.887 176.194 175.328 -0.035 0.000 1.068 184 H CA 1.882 57.888 56.048 -0.070 0.000 1.359 184 H CB 0.060 29.719 29.762 -0.172 0.000 1.402 184 H HN 0.773 nan 8.280 nan 0.000 0.515 185 R N -0.708 119.881 120.500 0.149 0.000 3.954 185 R HA -0.191 4.153 4.340 0.007 0.000 0.422 185 R C -0.720 175.571 176.300 -0.015 0.000 1.091 185 R CA 1.130 57.273 56.100 0.072 0.000 1.168 185 R CB -2.103 28.254 30.300 0.095 0.000 1.752 185 R HN 0.505 nan 8.270 nan 0.000 0.547 186 D N -0.109 120.394 120.400 0.171 0.000 3.404 186 D HA 0.135 4.779 4.640 0.007 0.000 0.329 186 D C -0.905 175.477 176.300 0.137 0.000 1.421 186 D CA -0.116 53.900 54.000 0.027 0.000 0.742 186 D CB 0.737 41.448 40.800 -0.148 0.000 1.290 186 D HN -0.031 nan 8.370 nan 0.000 0.600 187 V N 2.830 122.754 119.914 0.016 0.000 2.370 187 V HA 0.292 4.416 4.120 0.007 0.000 0.257 187 V C 0.437 176.483 176.094 -0.081 0.000 1.064 187 V CA 0.155 62.347 62.300 -0.180 0.000 0.975 187 V CB 0.086 31.778 31.823 -0.219 0.000 1.067 187 V HN 0.198 nan 8.190 nan 0.000 0.485 188 K N 4.384 124.743 120.400 -0.068 0.000 2.433 188 K HA 0.667 4.992 4.320 0.007 0.000 0.252 188 K C -2.569 174.037 176.600 0.010 0.000 1.015 188 K CA -2.061 54.217 56.287 -0.015 0.000 0.860 188 K CB 1.448 33.934 32.500 -0.024 0.000 1.359 188 K HN -0.032 nan 8.250 nan 0.000 0.452 189 P HA -0.238 nan 4.420 nan 0.000 0.218 189 P C 0.251 177.600 177.300 0.082 0.000 1.154 189 P CA 1.609 64.827 63.100 0.196 0.000 0.872 189 P CB 0.108 32.063 31.700 0.424 0.000 0.790 190 E N -1.429 118.803 120.200 0.054 0.000 2.347 190 E HA -0.083 4.271 4.350 0.007 0.000 0.196 190 E C 1.109 177.716 176.600 0.012 0.000 1.008 190 E CA 0.788 57.210 56.400 0.037 0.000 0.852 190 E CB -0.815 28.900 29.700 0.024 0.000 0.783 190 E HN 0.455 nan 8.360 nan 0.000 0.505 191 N N -0.220 118.471 118.700 -0.015 0.000 2.270 191 N HA 0.141 4.886 4.740 0.007 0.000 0.198 191 N C -0.669 174.794 175.510 -0.079 0.000 1.117 191 N CA -0.106 52.927 53.050 -0.028 0.000 0.845 191 N CB 0.468 38.939 38.487 -0.027 0.000 0.980 191 N HN 0.016 nan 8.380 nan 0.000 0.486 192 L N 2.183 123.341 121.223 -0.107 0.000 2.301 192 L HA 0.474 4.818 4.340 0.007 0.000 0.278 192 L C -0.824 175.932 176.870 -0.190 0.000 1.022 192 L CA -0.360 54.372 54.840 -0.181 0.000 0.854 192 L CB 0.867 42.776 42.059 -0.250 0.000 1.226 192 L HN -0.074 nan 8.230 nan 0.000 0.429 193 L N 1.985 123.108 121.223 -0.167 0.000 2.301 193 L HA 0.583 4.927 4.340 0.007 0.000 0.264 193 L C -1.068 175.696 176.870 -0.177 0.000 1.016 193 L CA -0.983 53.788 54.840 -0.115 0.000 0.821 193 L CB 1.861 43.913 42.059 -0.011 0.000 1.346 193 L HN 0.236 nan 8.230 nan 0.000 0.429 194 Y N -0.860 119.436 120.300 -0.007 0.000 2.420 194 Y HA 0.204 4.758 4.550 0.007 0.000 0.334 194 Y C 1.494 177.394 175.900 0.000 0.000 1.094 194 Y CA -0.331 57.768 58.100 -0.003 0.000 1.126 194 Y CB 2.022 40.476 38.460 -0.010 0.000 1.217 194 Y HN 0.728 nan 8.280 nan 0.000 0.462 195 T N -2.254 112.415 114.554 0.192 0.000 2.777 195 T HA -0.009 4.345 4.350 0.007 0.000 0.266 195 T C 0.597 175.339 174.700 0.069 0.000 1.040 195 T CA 1.261 63.417 62.100 0.094 0.000 1.141 195 T CB -0.285 68.622 68.868 0.064 0.000 0.868 195 T HN 0.536 nan 8.240 nan 0.000 0.444 196 S N -0.737 115.006 115.700 0.072 0.000 2.794 196 S HA 0.547 5.021 4.470 0.007 0.000 0.299 196 S C 0.218 174.817 174.600 -0.002 0.000 1.179 196 S CA -1.180 57.036 58.200 0.026 0.000 0.838 196 S CB 2.038 65.242 63.200 0.006 0.000 1.206 196 S HN 0.071 nan 8.310 nan 0.000 0.523 197 K N -0.114 120.273 120.400 -0.022 0.000 2.314 197 K HA 0.163 4.487 4.320 0.007 0.000 0.198 197 K C 0.099 176.654 176.600 -0.074 0.000 1.045 197 K CA 0.129 56.384 56.287 -0.054 0.000 0.988 197 K CB -0.038 32.442 32.500 -0.033 0.000 0.783 197 K HN 0.448 nan 8.250 nan 0.000 0.484 198 R N 1.765 122.234 120.500 -0.051 0.000 2.638 198 R HA -0.058 4.287 4.340 0.007 0.000 0.268 198 R C -1.595 174.660 176.300 -0.075 0.000 1.006 198 R CA -0.598 55.473 56.100 -0.049 0.000 1.088 198 R CB 0.001 30.284 30.300 -0.028 0.000 0.950 198 R HN 0.033 nan 8.270 nan 0.000 0.419 199 P HA -0.121 nan 4.420 nan 0.000 0.230 199 P C -0.452 176.805 177.300 -0.071 0.000 1.158 199 P CA 1.163 64.212 63.100 -0.086 0.000 0.769 199 P CB 0.042 31.708 31.700 -0.057 0.000 0.807 200 N N -1.115 117.560 118.700 -0.042 0.000 2.251 200 N HA 0.299 5.043 4.740 0.007 0.000 0.217 200 N C 0.423 175.941 175.510 0.013 0.000 1.124 200 N CA -0.473 52.570 53.050 -0.011 0.000 0.843 200 N CB -0.133 38.351 38.487 -0.006 0.000 1.024 200 N HN -0.051 nan 8.380 nan 0.000 0.501 201 A N 0.815 123.636 122.820 0.001 0.000 2.466 201 A HA 0.285 4.609 4.320 0.007 0.000 0.238 201 A C 0.249 177.952 177.584 0.199 0.000 1.074 201 A CA -0.140 51.943 52.037 0.077 0.000 0.774 201 A CB 0.140 19.179 19.000 0.065 0.000 1.015 201 A HN 0.293 nan 8.150 nan 0.000 0.498 202 I N 1.546 122.225 120.570 0.182 0.000 2.396 202 I HA 0.216 4.390 4.170 0.007 0.000 0.292 202 I C 0.036 176.255 176.117 0.170 0.000 0.999 202 I CA -0.483 60.914 61.300 0.162 0.000 1.310 202 I CB 0.976 38.979 38.000 0.006 0.000 1.404 202 I HN 0.584 nan 8.210 nan 0.000 0.496 203 L N 7.658 128.928 121.223 0.079 0.000 2.305 203 L HA 0.347 4.691 4.340 0.007 0.000 0.281 203 L C -0.205 176.634 176.870 -0.053 0.000 1.085 203 L CA 0.352 55.026 54.840 -0.277 0.000 0.813 203 L CB 0.100 41.914 42.059 -0.409 0.000 1.157 203 L HN 0.513 nan 8.230 nan 0.000 0.436 204 K N 4.781 125.110 120.400 -0.118 0.000 2.426 204 K HA 0.477 4.801 4.320 0.007 0.000 0.251 204 K C -1.553 175.018 176.600 -0.047 0.000 0.941 204 K CA -1.069 55.206 56.287 -0.020 0.000 0.808 204 K CB 2.486 34.992 32.500 0.010 0.000 1.265 204 K HN 0.431 nan 8.250 nan 0.000 0.432 205 L N 1.843 123.059 121.223 -0.012 0.000 2.312 205 L HA 0.408 4.752 4.340 0.007 0.000 0.281 205 L C -0.208 176.688 176.870 0.044 0.000 1.070 205 L CA 0.464 55.270 54.840 -0.056 0.000 0.805 205 L CB 1.406 43.386 42.059 -0.131 0.000 1.174 205 L HN 0.848 nan 8.230 nan 0.000 0.434 206 T N 0.133 114.709 114.554 0.037 0.000 2.888 206 T HA 0.574 4.928 4.350 0.007 0.000 0.288 206 T C -0.774 174.014 174.700 0.147 0.000 1.063 206 T CA -0.649 61.538 62.100 0.145 0.000 1.010 206 T CB 1.374 70.323 68.868 0.134 0.000 1.214 206 T HN 0.754 nan 8.240 nan 0.000 0.533 207 D N -0.160 120.375 120.400 0.224 0.000 4.535 207 D HA -0.149 4.495 4.640 0.007 0.000 0.236 207 D C -1.039 175.244 176.300 -0.029 0.000 1.142 207 D CA 0.111 54.218 54.000 0.178 0.000 1.102 207 D CB -0.983 39.897 40.800 0.132 0.000 0.703 207 D HN 0.554 nan 8.370 nan 0.000 0.331 208 F N 1.189 121.123 119.950 -0.027 0.000 2.750 208 F HA 0.362 4.893 4.527 0.007 0.000 0.297 208 F C 2.137 177.916 175.800 -0.036 0.000 1.138 208 F CA 0.196 58.130 58.000 -0.111 0.000 1.346 208 F CB 0.717 39.679 39.000 -0.064 0.000 0.965 208 F HN 0.387 nan 8.300 nan 0.000 0.514 209 G N -0.720 108.153 108.800 0.122 0.000 2.470 209 G HA2 -0.230 3.734 3.960 0.007 0.000 0.220 209 G HA3 -0.230 3.734 3.960 0.007 0.000 0.220 209 G C 1.244 176.121 174.900 -0.039 0.000 1.121 209 G CA 0.749 45.894 45.100 0.075 0.000 0.766 209 G HN 0.398 nan 8.290 nan 0.000 0.553 210 F N 0.667 120.549 119.950 -0.113 0.000 2.706 210 F HA 0.541 5.072 4.527 0.006 0.000 0.308 210 F C 1.675 177.408 175.800 -0.112 0.000 1.095 210 F CA -0.571 57.368 58.000 -0.100 0.000 1.244 210 F CB 0.582 39.517 39.000 -0.109 0.000 1.063 210 F HN 0.138 nan 8.300 nan 0.000 0.582 211 A N 1.588 124.410 122.820 0.005 0.000 2.520 211 A HA 0.303 4.627 4.320 0.007 0.000 0.235 211 A C 0.167 177.792 177.584 0.068 0.000 1.065 211 A CA 0.298 52.343 52.037 0.013 0.000 0.764 211 A CB 0.251 19.317 19.000 0.109 0.000 1.002 211 A HN 0.283 nan 8.150 nan 0.000 0.502 212 K N 1.074 121.517 120.400 0.071 0.000 2.502 212 K HA 0.305 4.629 4.320 0.007 0.000 0.257 212 K C -0.871 175.760 176.600 0.052 0.000 0.938 212 K CA -0.486 55.832 56.287 0.051 0.000 0.819 212 K CB 1.709 34.230 32.500 0.035 0.000 1.333 212 K HN 0.866 nan 8.250 nan 0.000 0.434 213 E N 0.695 120.918 120.200 0.038 0.000 2.354 213 E HA 0.026 4.380 4.350 0.007 0.000 0.269 213 E C 0.452 177.054 176.600 0.003 0.000 1.036 213 E CA 0.070 56.486 56.400 0.026 0.000 0.876 213 E CB 1.039 30.753 29.700 0.022 0.000 1.009 213 E HN 0.651 nan 8.360 nan 0.000 0.416 214 T N -1.392 113.156 114.554 -0.010 0.000 3.086 214 T HA 0.032 4.387 4.350 0.007 0.000 0.250 214 T C 0.720 175.401 174.700 -0.033 0.000 1.074 214 T CA -0.072 62.010 62.100 -0.031 0.000 0.988 214 T CB -0.020 68.814 68.868 -0.057 0.000 0.988 214 T HN 0.468 nan 8.240 nan 0.000 0.530 232 P HA -0.054 nan 4.420 nan 0.000 0.220 232 P C 0.817 178.121 177.300 0.006 0.000 1.148 232 P CA 1.651 64.756 63.100 0.009 0.000 0.803 232 P CB 0.255 31.963 31.700 0.015 0.000 0.782 233 E N -0.694 119.511 120.200 0.008 0.000 2.152 233 E HA -0.075 4.279 4.350 0.007 0.000 0.192 233 E C 1.770 178.370 176.600 0.000 0.000 0.983 233 E CA 0.743 57.146 56.400 0.004 0.000 0.818 233 E CB -1.023 28.681 29.700 0.008 0.000 0.758 233 E HN 0.053 nan 8.360 nan 0.000 0.467 234 V N 1.046 120.960 119.914 0.001 0.000 2.970 234 V HA -0.072 4.052 4.120 0.007 0.000 0.260 234 V C 1.040 177.133 176.094 -0.002 0.000 1.100 234 V CA 0.856 63.156 62.300 -0.000 0.000 1.122 234 V CB -0.461 31.363 31.823 0.001 0.000 0.721 234 V HN 0.255 nan 8.190 nan 0.000 0.483 235 L N 1.832 123.054 121.223 -0.002 0.000 2.598 235 L HA 0.593 4.938 4.340 0.007 0.000 0.241 235 L C 0.745 177.610 176.870 -0.007 0.000 1.244 235 L CA 0.086 54.924 54.840 -0.004 0.000 1.198 235 L CB -0.504 41.553 42.059 -0.003 0.000 1.448 235 L HN 0.373 nan 8.230 nan 0.000 0.406 236 G N 1.418 110.212 108.800 -0.010 0.000 2.777 236 G HA2 -0.153 3.811 3.960 0.007 0.000 0.686 236 G HA3 -0.153 3.811 3.960 0.007 0.000 0.686 236 G C -2.354 172.535 174.900 -0.019 0.000 1.177 236 G CA -1.034 44.057 45.100 -0.014 0.000 0.775 236 G HN 0.345 nan 8.290 nan 0.000 0.613 237 P HA 0.112 nan 4.420 nan 0.000 0.198 237 P C 0.588 177.863 177.300 -0.041 0.000 1.043 237 P CA 1.323 64.403 63.100 -0.034 0.000 0.892 237 P CB -0.013 31.662 31.700 -0.041 0.000 0.701 238 E N -1.494 118.673 120.200 -0.054 0.000 7.468 238 E HA -0.124 4.231 4.350 0.007 0.000 0.282 238 E C -0.037 176.506 176.600 -0.094 0.000 0.816 238 E CA -0.222 56.140 56.400 -0.063 0.000 1.479 238 E CB -0.290 29.383 29.700 -0.045 0.000 0.915 238 E HN 0.263 nan 8.360 nan 0.000 0.264 239 K N 3.857 124.171 120.400 -0.142 0.000 2.918 239 K HA 0.104 4.429 4.320 0.007 0.000 0.318 239 K C 0.539 177.030 176.600 -0.181 0.000 0.995 239 K CA 0.147 56.262 56.287 -0.287 0.000 1.187 239 K CB -0.108 32.174 32.500 -0.363 0.000 1.413 239 K HN 0.578 nan 8.250 nan 0.000 0.556 240 Y N 0.874 121.155 120.300 -0.032 0.000 2.537 240 Y HA 0.062 4.613 4.550 0.002 0.000 0.303 240 Y C 1.125 177.002 175.900 -0.038 0.000 1.176 240 Y CA -0.665 57.415 58.100 -0.034 0.000 1.273 240 Y CB -0.102 38.338 38.460 -0.034 0.000 1.110 240 Y HN 0.414 nan 8.280 nan 0.000 0.518 241 D N 1.352 121.781 120.400 0.048 0.000 2.104 241 D HA -0.184 4.460 4.640 0.007 0.000 0.194 241 D C 1.666 177.971 176.300 0.009 0.000 0.994 241 D CA 1.397 55.411 54.000 0.023 0.000 0.830 241 D CB 0.102 40.893 40.800 -0.015 0.000 0.959 241 D HN 0.429 nan 8.370 nan 0.000 0.452 242 K N 0.693 121.053 120.400 -0.067 0.000 2.057 242 K HA -0.064 4.260 4.320 0.007 0.000 0.206 242 K C 2.234 178.848 176.600 0.023 0.000 1.050 242 K CA 1.141 57.303 56.287 -0.209 0.000 0.935 242 K CB -0.064 32.160 32.500 -0.460 0.000 0.715 242 K HN 0.071 nan 8.250 nan 0.000 0.439 243 S N 0.352 116.091 115.700 0.064 0.000 2.584 243 S HA -0.139 4.335 4.470 0.007 0.000 0.240 243 S C 2.069 176.738 174.600 0.116 0.000 0.975 243 S CA 0.975 59.237 58.200 0.103 0.000 0.949 243 S CB -0.706 62.541 63.200 0.078 0.000 0.761 243 S HN 0.472 nan 8.310 nan 0.000 0.536 244 C N 0.748 120.112 119.300 0.107 0.000 2.551 244 C HA 0.171 4.635 4.460 0.007 0.000 0.277 244 C C 2.027 177.103 174.990 0.143 0.000 1.349 244 C CA 0.336 59.409 59.018 0.092 0.000 1.750 244 C CB -0.949 26.820 27.740 0.049 0.000 2.058 244 C HN 0.476 nan 8.230 nan 0.000 0.518 245 D N 1.205 121.697 120.400 0.153 0.000 2.117 245 D HA -0.086 4.558 4.640 0.007 0.000 0.198 245 D C 2.211 178.557 176.300 0.077 0.000 0.982 245 D CA 1.283 55.359 54.000 0.126 0.000 0.828 245 D CB -0.323 40.590 40.800 0.188 0.000 0.967 245 D HN 0.380 nan 8.370 nan 0.000 0.464 246 M N -0.259 119.404 119.600 0.106 0.000 2.149 246 M HA -0.151 4.334 4.480 0.007 0.000 0.261 246 M C 2.085 178.432 176.300 0.080 0.000 1.064 246 M CA 0.835 56.159 55.300 0.040 0.000 1.102 246 M CB -1.236 31.415 32.600 0.084 0.000 1.369 246 M HN 0.339 nan 8.290 nan 0.000 0.408 247 W N 1.394 122.674 121.300 -0.034 0.000 2.354 247 W HA -0.178 4.486 4.660 0.007 0.000 0.315 247 W C 2.024 178.518 176.519 -0.041 0.000 1.206 247 W CA 1.932 59.256 57.345 -0.035 0.000 1.290 247 W CB -0.571 28.866 29.460 -0.037 0.000 1.152 247 W HN 0.240 nan 8.180 nan 0.000 0.489 248 S N 1.647 117.454 115.700 0.179 0.000 2.387 248 S HA -0.258 4.216 4.470 0.007 0.000 0.230 248 S C 1.741 176.294 174.600 -0.080 0.000 1.035 248 S CA 1.680 59.903 58.200 0.038 0.000 1.014 248 S CB -0.900 62.328 63.200 0.045 0.000 0.836 248 S HN 0.200 nan 8.310 nan 0.000 0.466 249 L N 1.782 122.939 121.223 -0.110 0.000 2.046 249 L HA 0.009 4.353 4.340 0.007 0.000 0.208 249 L C 2.451 179.252 176.870 -0.115 0.000 1.077 249 L CA 1.783 56.528 54.840 -0.159 0.000 0.747 249 L CB -1.325 40.542 42.059 -0.321 0.000 0.896 249 L HN 0.363 nan 8.230 nan 0.000 0.432 250 G N -1.557 107.141 108.800 -0.170 0.000 2.421 250 G HA2 -0.195 3.769 3.960 0.007 0.000 0.216 250 G HA3 -0.195 3.769 3.960 0.007 0.000 0.216 250 G C 1.592 176.349 174.900 -0.238 0.000 1.171 250 G CA 0.980 45.960 45.100 -0.200 0.000 0.775 250 G HN 0.280 nan 8.290 nan 0.000 0.543 251 V N 1.144 120.835 119.914 -0.372 0.000 2.287 251 V HA -0.187 3.937 4.120 0.007 0.000 0.248 251 V C 2.787 178.867 176.094 -0.024 0.000 1.053 251 V CA 1.685 63.820 62.300 -0.276 0.000 1.027 251 V CB -0.394 31.275 31.823 -0.257 0.000 0.646 251 V HN 0.393 nan 8.190 nan 0.000 0.447 252 I N -0.920 119.670 120.570 0.033 0.000 2.252 252 I HA -0.305 3.869 4.170 0.007 0.000 0.245 252 I C 2.497 178.749 176.117 0.224 0.000 1.102 252 I CA 1.873 63.281 61.300 0.180 0.000 1.385 252 I CB -0.274 37.808 38.000 0.137 0.000 1.064 252 I HN 0.309 nan 8.210 nan 0.000 0.414 253 M N -0.385 119.312 119.600 0.161 0.000 2.149 253 M HA -0.294 4.191 4.480 0.007 0.000 0.261 253 M C 2.430 178.863 176.300 0.221 0.000 1.064 253 M CA 1.960 57.382 55.300 0.202 0.000 1.102 253 M CB -0.234 32.470 32.600 0.172 0.000 1.369 253 M HN 0.237 nan 8.290 nan 0.000 0.408 254 Y N 0.877 121.220 120.300 0.071 0.000 2.145 254 Y HA -0.210 4.344 4.550 0.007 0.000 0.286 254 Y C 1.839 177.781 175.900 0.070 0.000 1.145 254 Y CA 2.058 60.240 58.100 0.136 0.000 1.148 254 Y CB -0.284 38.130 38.460 -0.077 0.000 0.981 254 Y HN 0.195 nan 8.280 nan 0.000 0.507 255 I N -0.366 120.343 120.570 0.231 0.000 2.286 255 I HA -0.319 3.856 4.170 0.007 0.000 0.248 255 I C 2.309 178.419 176.117 -0.012 0.000 1.115 255 I CA 1.115 62.436 61.300 0.035 0.000 1.392 255 I CB -0.401 37.571 38.000 -0.047 0.000 1.065 255 I HN 0.261 nan 8.210 nan 0.000 0.418 256 L N 0.105 121.448 121.223 0.200 0.000 2.191 256 L HA -0.170 4.174 4.340 0.007 0.000 0.212 256 L C 2.183 179.162 176.870 0.183 0.000 1.103 256 L CA 1.184 56.218 54.840 0.325 0.000 0.769 256 L CB -0.103 42.202 42.059 0.410 0.000 0.908 256 L HN 0.321 nan 8.230 nan 0.000 0.438 257 L N -1.570 119.606 121.223 -0.078 0.000 2.529 257 L HA -0.042 4.302 4.340 0.007 0.000 0.223 257 L C 1.912 178.397 176.870 -0.640 0.000 1.113 257 L CA 0.186 54.819 54.840 -0.344 0.000 0.861 257 L CB 0.171 41.923 42.059 -0.511 0.000 1.012 257 L HN 0.499 nan 8.230 nan 0.000 0.461 258 C N -4.854 114.081 119.300 -0.608 0.000 4.272 258 C HA 0.623 5.087 4.460 0.007 0.000 0.504 258 C C 1.534 176.287 174.990 -0.394 0.000 1.555 258 C CA 0.149 58.759 59.018 -0.679 0.000 2.276 258 C CB 0.686 27.759 27.740 -1.111 0.000 3.414 258 C HN 0.517 nan 8.230 nan 0.000 0.636 259 G N 0.682 109.274 108.800 -0.346 0.000 2.195 259 G HA2 -0.072 3.892 3.960 0.007 0.000 0.224 259 G HA3 -0.072 3.892 3.960 0.007 0.000 0.224 259 G C -0.308 174.493 174.900 -0.165 0.000 0.990 259 G CA 0.618 45.572 45.100 -0.242 0.000 0.639 259 G HN 1.448 nan 8.290 nan 0.000 0.514 260 Y N -0.935 119.351 120.300 -0.023 0.000 2.605 260 Y HA 0.871 5.425 4.550 0.007 0.000 0.343 260 Y C -2.692 173.316 175.900 0.179 0.000 1.036 260 Y CA -3.184 54.961 58.100 0.076 0.000 1.065 260 Y CB 0.884 39.421 38.460 0.129 0.000 1.288 260 Y HN 0.047 nan 8.280 nan 0.000 0.481 261 P HA 0.177 nan 4.420 nan 0.000 0.276 261 P C -2.284 174.803 177.300 -0.355 0.000 1.244 261 P CA -1.785 61.317 63.100 0.002 0.000 0.801 261 P CB 1.363 33.072 31.700 0.015 0.000 1.006 262 P HA 0.022 nan 4.420 nan 0.000 0.225 262 P C -0.168 176.380 177.300 -1.253 0.000 1.156 262 P CA 1.076 63.212 63.100 -1.607 0.000 0.787 262 P CB 0.140 30.438 31.700 -2.337 0.000 0.802 263 F N -0.973 118.730 119.950 -0.413 0.000 2.449 263 F HA 0.392 4.923 4.527 0.007 0.000 0.342 263 F C 0.861 176.584 175.800 -0.129 0.000 1.127 263 F CA -1.137 56.744 58.000 -0.199 0.000 0.975 263 F CB 1.054 40.008 39.000 -0.075 0.000 1.146 263 F HN -0.219 nan 8.300 nan 0.000 0.444 264 Y N 0.434 120.845 120.300 0.186 0.000 2.436 264 Y HA 0.317 4.871 4.550 0.007 0.000 0.336 264 Y C 1.324 177.286 175.900 0.102 0.000 1.318 264 Y CA 0.062 58.236 58.100 0.123 0.000 1.493 264 Y CB 1.664 40.174 38.460 0.084 0.000 1.547 264 Y HN 0.642 nan 8.280 nan 0.000 0.549 265 S N -0.553 115.343 115.700 0.326 0.000 3.334 265 S HA 0.319 4.794 4.470 0.007 0.000 0.224 265 S C -0.339 174.322 174.600 0.102 0.000 0.959 265 S CA 0.224 58.525 58.200 0.169 0.000 0.815 265 S CB 0.179 63.456 63.200 0.128 0.000 0.861 265 S HN 0.745 nan 8.310 nan 0.000 0.596 273 P HA 0.217 nan 4.420 nan 0.000 0.231 273 P C 1.170 178.475 177.300 0.009 0.000 1.168 273 P CA 1.292 64.397 63.100 0.008 0.000 0.779 273 P CB -0.518 31.184 31.700 0.004 0.000 0.844 274 G N -0.123 108.690 108.800 0.021 0.000 2.985 274 G HA2 -0.054 3.911 3.960 0.007 0.000 0.209 274 G HA3 -0.054 3.911 3.960 0.007 0.000 0.209 274 G C 1.325 176.254 174.900 0.048 0.000 1.165 274 G CA 0.055 45.172 45.100 0.028 0.000 0.776 274 G HN 0.220 nan 8.290 nan 0.000 0.541 275 M N 0.183 119.816 119.600 0.055 0.000 2.156 275 M HA 0.130 4.615 4.480 0.007 0.000 0.264 275 M C 2.407 178.713 176.300 0.010 0.000 1.067 275 M CA 1.402 56.748 55.300 0.077 0.000 1.131 275 M CB -0.176 32.480 32.600 0.094 0.000 1.368 275 M HN 0.158 nan 8.290 nan 0.000 0.416 276 K N -0.168 120.221 120.400 -0.017 0.000 2.113 276 K HA -0.186 4.138 4.320 0.007 0.000 0.208 276 K C 1.573 178.126 176.600 -0.079 0.000 1.047 276 K CA 2.300 58.549 56.287 -0.062 0.000 0.928 276 K CB -0.150 32.322 32.500 -0.047 0.000 0.716 276 K HN 0.606 nan 8.250 nan 0.000 0.446 277 T N -1.444 113.086 114.554 -0.040 0.000 2.978 277 T HA 0.025 4.379 4.350 0.007 0.000 0.262 277 T C 1.736 176.422 174.700 -0.022 0.000 1.063 277 T CA 0.371 62.450 62.100 -0.035 0.000 1.140 277 T CB -0.116 68.744 68.868 -0.013 0.000 0.886 277 T HN 0.226 nan 8.240 nan 0.000 0.470 278 R N 0.511 121.020 120.500 0.015 0.000 2.189 278 R HA 0.189 4.533 4.340 0.007 0.000 0.223 278 R C 2.178 178.474 176.300 -0.007 0.000 1.092 278 R CA 0.842 56.996 56.100 0.090 0.000 0.989 278 R CB -0.486 29.946 30.300 0.219 0.000 0.876 278 R HN 0.444 nan 8.270 nan 0.000 0.457 279 I N 0.777 121.174 120.570 -0.289 0.000 2.333 279 I HA -0.226 3.948 4.170 0.007 0.000 0.246 279 I C 2.465 178.380 176.117 -0.337 0.000 1.106 279 I CA 1.135 62.030 61.300 -0.675 0.000 1.411 279 I CB -0.134 37.477 38.000 -0.648 0.000 1.082 279 I HN 0.133 nan 8.210 nan 0.000 0.420 280 R N 0.470 120.841 120.500 -0.216 0.000 2.148 280 R HA -0.029 4.315 4.340 0.007 0.000 0.223 280 R C 1.973 178.229 176.300 -0.073 0.000 1.088 280 R CA 0.938 56.942 56.100 -0.159 0.000 0.985 280 R CB -0.363 29.857 30.300 -0.134 0.000 0.880 280 R HN 0.219 nan 8.270 nan 0.000 0.451 281 M N 0.523 120.107 119.600 -0.027 0.000 2.388 281 M HA 0.148 4.632 4.480 0.007 0.000 0.265 281 M C 0.925 177.274 176.300 0.082 0.000 1.088 281 M CA 1.339 56.652 55.300 0.022 0.000 1.134 281 M CB -0.261 32.357 32.600 0.031 0.000 1.384 281 M HN 0.612 nan 8.290 nan 0.000 0.447 282 G N 2.007 110.905 108.800 0.163 0.000 2.204 282 G HA2 -0.227 3.738 3.960 0.007 0.000 0.244 282 G HA3 -0.227 3.738 3.960 0.007 0.000 0.244 282 G C -0.206 174.894 174.900 0.334 0.000 1.062 282 G CA -0.135 45.177 45.100 0.353 0.000 0.798 282 G HN 0.500 nan 8.290 nan 0.000 0.496 283 Q N -0.341 119.670 119.800 0.351 0.000 2.390 283 Q HA 0.618 4.962 4.340 0.007 0.000 0.249 283 Q C -0.002 176.141 176.000 0.239 0.000 0.996 283 Q CA -0.651 55.259 55.803 0.178 0.000 0.899 283 Q CB 0.588 29.404 28.738 0.130 0.000 1.216 283 Q HN 0.773 nan 8.270 nan 0.000 0.465 284 Y N -0.520 119.700 120.300 -0.133 0.000 2.705 284 Y HA 0.714 5.268 4.550 0.006 0.000 0.332 284 Y C -0.861 174.801 175.900 -0.395 0.000 1.221 284 Y CA -1.278 56.591 58.100 -0.385 0.000 1.059 284 Y CB 1.521 39.467 38.460 -0.855 0.000 1.298 284 Y HN 0.302 nan 8.280 nan 0.000 0.459 285 E N -0.035 119.986 120.200 -0.299 0.000 2.459 285 E HA 0.510 4.864 4.350 0.007 0.000 0.275 285 E C -2.005 174.271 176.600 -0.540 0.000 0.987 285 E CA -1.081 55.075 56.400 -0.408 0.000 0.828 285 E CB 2.445 32.057 29.700 -0.147 0.000 1.428 285 E HN 0.554 nan 8.360 nan 0.000 0.457 286 F N 1.821 121.607 119.950 -0.273 0.000 2.389 286 F HA 0.302 4.833 4.527 0.006 0.000 0.327 286 F C -2.069 173.632 175.800 -0.165 0.000 1.204 286 F CA -1.774 55.814 58.000 -0.687 0.000 1.209 286 F CB 0.587 39.113 39.000 -0.790 0.000 1.460 286 F HN 0.014 nan 8.300 nan 0.000 0.537 287 P HA 0.064 nan 4.420 nan 0.000 0.272 287 P C -0.359 177.152 177.300 0.351 0.000 1.223 287 P CA -0.243 63.022 63.100 0.275 0.000 0.784 287 P CB 0.808 32.666 31.700 0.264 0.000 0.923 288 N N 2.642 121.465 118.700 0.205 0.000 2.503 288 N HA 0.136 4.880 4.740 0.007 0.000 0.267 288 N C -1.305 174.262 175.510 0.095 0.000 1.214 288 N CA -1.175 51.958 53.050 0.138 0.000 0.959 288 N CB -0.010 38.532 38.487 0.092 0.000 1.142 288 N HN 0.387 nan 8.380 nan 0.000 0.455 289 P HA 0.098 nan 4.420 nan 0.000 0.239 289 P C 0.313 177.465 177.300 -0.248 0.000 1.188 289 P CA 0.685 63.756 63.100 -0.049 0.000 0.794 289 P CB 0.579 32.270 31.700 -0.015 0.000 0.937 290 E N -0.265 119.731 120.200 -0.340 0.000 2.077 290 E HA -0.148 4.206 4.350 0.007 0.000 0.193 290 E C 1.217 177.540 176.600 -0.461 0.000 0.989 290 E CA 1.379 57.395 56.400 -0.640 0.000 0.800 290 E CB -0.774 28.650 29.700 -0.460 0.000 0.746 290 E HN 0.393 nan 8.360 nan 0.000 0.452 291 W N 0.500 121.730 121.300 -0.117 0.000 3.290 291 W HA 0.113 4.777 4.660 0.008 0.000 0.287 291 W C 1.882 178.356 176.519 -0.076 0.000 1.288 291 W CA 0.562 57.855 57.345 -0.086 0.000 1.725 291 W CB 0.071 29.534 29.460 0.004 0.000 1.103 291 W HN 0.033 nan 8.180 nan 0.000 0.670 292 S N -0.137 115.620 115.700 0.096 0.000 2.447 292 S HA -0.155 4.319 4.470 0.007 0.000 0.233 292 S C 1.379 176.000 174.600 0.034 0.000 1.006 292 S CA 1.165 59.405 58.200 0.066 0.000 0.957 292 S CB -0.265 62.966 63.200 0.051 0.000 0.773 292 S HN 0.317 nan 8.310 nan 0.000 0.507 293 E N 1.184 121.390 120.200 0.010 0.000 2.400 293 E HA 0.178 4.532 4.350 0.007 0.000 0.195 293 E C 0.133 176.724 176.600 -0.015 0.000 1.012 293 E CA 0.052 56.452 56.400 0.000 0.000 0.875 293 E CB -0.135 29.564 29.700 -0.002 0.000 0.859 293 E HN 0.354 nan 8.360 nan 0.000 0.498 294 V N 3.747 123.647 119.914 -0.023 0.000 2.508 294 V HA -0.003 4.121 4.120 0.007 0.000 0.281 294 V C 0.747 176.817 176.094 -0.039 0.000 1.041 294 V CA -0.337 61.941 62.300 -0.037 0.000 1.016 294 V CB 0.877 32.683 31.823 -0.027 0.000 0.984 294 V HN 0.175 nan 8.190 nan 0.000 0.478 295 S N 2.932 118.600 115.700 -0.053 0.000 2.568 295 S HA 0.033 4.508 4.470 0.007 0.000 0.282 295 S C 1.012 175.539 174.600 -0.122 0.000 1.338 295 S CA -0.129 58.034 58.200 -0.061 0.000 1.045 295 S CB 0.870 64.056 63.200 -0.023 0.000 0.873 295 S HN 0.821 nan 8.310 nan 0.000 0.516 296 E N 0.968 121.107 120.200 -0.102 0.000 2.204 296 E HA -0.187 4.167 4.350 0.007 0.000 0.195 296 E C 1.778 178.295 176.600 -0.138 0.000 0.990 296 E CA 1.622 57.943 56.400 -0.133 0.000 0.821 296 E CB -0.248 29.403 29.700 -0.082 0.000 0.750 296 E HN 0.849 nan 8.360 nan 0.000 0.477 297 E N -0.510 119.630 120.200 -0.100 0.000 2.077 297 E HA -0.151 4.203 4.350 0.007 0.000 0.193 297 E C 1.810 178.302 176.600 -0.180 0.000 0.989 297 E CA 1.514 57.875 56.400 -0.065 0.000 0.800 297 E CB 0.164 29.872 29.700 0.013 0.000 0.746 297 E HN 0.248 nan 8.360 nan 0.000 0.452 298 V N 1.137 120.835 119.914 -0.359 0.000 2.379 298 V HA -0.190 3.934 4.120 0.007 0.000 0.245 298 V C 2.229 178.068 176.094 -0.426 0.000 1.044 298 V CA 1.691 63.619 62.300 -0.620 0.000 1.036 298 V CB -0.415 30.930 31.823 -0.797 0.000 0.664 298 V HN 0.172 nan 8.190 nan 0.000 0.453 299 K N -0.549 119.601 120.400 -0.417 0.000 2.103 299 K HA -0.213 4.111 4.320 0.007 0.000 0.207 299 K C 2.127 178.561 176.600 -0.275 0.000 1.048 299 K CA 1.726 57.636 56.287 -0.627 0.000 0.930 299 K CB -0.271 31.654 32.500 -0.958 0.000 0.716 299 K HN 0.258 nan 8.250 nan 0.000 0.444 300 M N 0.685 120.175 119.600 -0.183 0.000 2.200 300 M HA -0.067 4.417 4.480 0.007 0.000 0.265 300 M C 1.845 178.132 176.300 -0.021 0.000 1.066 300 M CA 1.105 56.373 55.300 -0.054 0.000 1.127 300 M CB -0.227 32.358 32.600 -0.025 0.000 1.379 300 M HN 0.103 nan 8.290 nan 0.000 0.420 301 L N -0.108 121.051 121.223 -0.107 0.000 2.027 301 L HA -0.090 4.255 4.340 0.007 0.000 0.206 301 L C 2.067 178.903 176.870 -0.056 0.000 1.074 301 L CA 1.854 56.606 54.840 -0.146 0.000 0.745 301 L CB -0.758 41.023 42.059 -0.463 0.000 0.898 301 L HN 0.355 nan 8.230 nan 0.000 0.433 302 I N -0.653 119.883 120.570 -0.057 0.000 2.208 302 I HA -0.326 3.849 4.170 0.007 0.000 0.245 302 I C 2.722 178.897 176.117 0.095 0.000 1.097 302 I CA 1.339 62.663 61.300 0.039 0.000 1.363 302 I CB -0.399 37.688 38.000 0.145 0.000 1.051 302 I HN 0.277 nan 8.210 nan 0.000 0.413 303 R N 0.527 121.141 120.500 0.190 0.000 2.105 303 R HA -0.202 4.143 4.340 0.007 0.000 0.239 303 R C 1.951 178.345 176.300 0.157 0.000 1.135 303 R CA 1.846 58.094 56.100 0.245 0.000 0.967 303 R CB -0.315 30.119 30.300 0.223 0.000 0.861 303 R HN 0.358 nan 8.270 nan 0.000 0.442 304 N N -0.258 118.506 118.700 0.107 0.000 2.409 304 N HA -0.015 4.729 4.740 0.007 0.000 0.179 304 N C 1.361 176.933 175.510 0.103 0.000 1.032 304 N CA 0.395 53.507 53.050 0.103 0.000 0.898 304 N CB 0.236 38.781 38.487 0.096 0.000 0.971 304 N HN 0.132 nan 8.380 nan 0.000 0.441 305 L N -0.407 120.859 121.223 0.072 0.000 2.307 305 L HA 0.113 4.457 4.340 0.007 0.000 0.211 305 L C 0.887 177.773 176.870 0.027 0.000 1.099 305 L CA 0.455 55.324 54.840 0.049 0.000 0.816 305 L CB 0.100 42.158 42.059 -0.002 0.000 0.952 305 L HN 0.179 nan 8.230 nan 0.000 0.455 306 L N 0.052 121.253 121.223 -0.037 0.000 2.728 306 L HA 0.128 4.472 4.340 0.007 0.000 0.235 306 L C 0.333 177.386 176.870 0.305 0.000 1.197 306 L CA -0.074 54.694 54.840 -0.121 0.000 0.992 306 L CB -0.215 41.547 42.059 -0.496 0.000 1.263 306 L HN 0.074 nan 8.230 nan 0.000 0.484 307 K N 0.470 121.039 120.400 0.282 0.000 2.412 307 K HA 0.027 4.351 4.320 0.007 0.000 0.281 307 K C 1.479 178.249 176.600 0.282 0.000 1.027 307 K CA 0.189 56.628 56.287 0.253 0.000 0.989 307 K CB 1.229 33.820 32.500 0.152 0.000 0.935 307 K HN 0.143 nan 8.250 nan 0.000 0.475 308 T N -1.139 113.537 114.554 0.203 0.000 2.867 308 T HA -0.144 4.210 4.350 0.007 0.000 0.268 308 T C 0.772 175.435 174.700 -0.062 0.000 1.057 308 T CA 0.563 62.695 62.100 0.053 0.000 1.136 308 T CB 0.016 68.897 68.868 0.022 0.000 0.874 308 T HN 0.483 nan 8.240 nan 0.000 0.466 309 E N 3.852 124.033 120.200 -0.031 0.000 2.166 309 E HA 0.191 4.546 4.350 0.007 0.000 0.279 309 E C -1.438 175.095 176.600 -0.112 0.000 1.095 309 E CA -2.936 53.410 56.400 -0.090 0.000 0.888 309 E CB 1.105 30.774 29.700 -0.052 0.000 1.041 309 E HN 0.138 nan 8.360 nan 0.000 0.414 310 P HA -0.209 nan 4.420 nan 0.000 0.217 310 P C 0.934 178.152 177.300 -0.137 0.000 1.148 310 P CA 1.625 64.584 63.100 -0.235 0.000 0.828 310 P CB 0.006 31.382 31.700 -0.540 0.000 0.783 311 T N -3.907 110.560 114.554 -0.145 0.000 3.067 311 T HA -0.020 4.334 4.350 0.007 0.000 0.261 311 T C 1.939 176.641 174.700 0.005 0.000 1.110 311 T CA 0.539 62.617 62.100 -0.038 0.000 1.113 311 T CB -0.712 68.148 68.868 -0.012 0.000 0.917 311 T HN 0.135 nan 8.240 nan 0.000 0.499 312 Q N 0.151 119.952 119.800 0.002 0.000 2.435 312 Q HA 0.169 4.514 4.340 0.007 0.000 0.207 312 Q C 1.042 177.076 176.000 0.058 0.000 0.956 312 Q CA 0.109 55.931 55.803 0.032 0.000 0.917 312 Q CB 0.142 28.899 28.738 0.033 0.000 0.997 312 Q HN 0.486 nan 8.270 nan 0.000 0.497 313 R N 0.807 121.344 120.500 0.062 0.000 2.539 313 R HA 0.169 4.514 4.340 0.007 0.000 0.275 313 R C 0.042 176.401 176.300 0.098 0.000 1.077 313 R CA -0.157 55.999 56.100 0.093 0.000 1.097 313 R CB 0.574 30.936 30.300 0.104 0.000 1.018 313 R HN 0.109 nan 8.270 nan 0.000 0.483 314 M N 2.403 122.073 119.600 0.116 0.000 2.248 314 M HA 0.022 4.507 4.480 0.007 0.000 0.337 314 M C 0.065 176.447 176.300 0.137 0.000 1.121 314 M CA 0.329 55.709 55.300 0.134 0.000 1.155 314 M CB 0.820 33.521 32.600 0.169 0.000 1.514 314 M HN 0.764 nan 8.290 nan 0.000 0.452 315 T N 1.347 115.985 114.554 0.141 0.000 2.847 315 T HA 0.210 4.564 4.350 0.007 0.000 0.279 315 T C 0.874 175.678 174.700 0.174 0.000 0.984 315 T CA -0.856 61.332 62.100 0.147 0.000 0.988 315 T CB 0.910 69.855 68.868 0.129 0.000 1.040 315 T HN 0.720 nan 8.240 nan 0.000 0.528 316 I N 1.044 121.716 120.570 0.171 0.000 2.454 316 I HA -0.067 4.107 4.170 0.007 0.000 0.254 316 I C 2.320 178.555 176.117 0.197 0.000 1.156 316 I CA 1.711 63.093 61.300 0.137 0.000 1.433 316 I CB -0.811 37.206 38.000 0.030 0.000 1.082 316 I HN 0.899 nan 8.210 nan 0.000 0.432 317 T N 0.133 114.786 114.554 0.165 0.000 2.737 317 T HA -0.142 4.212 4.350 0.007 0.000 0.265 317 T C 1.709 176.502 174.700 0.156 0.000 1.038 317 T CA 1.614 63.800 62.100 0.143 0.000 1.144 317 T CB -0.265 68.666 68.868 0.106 0.000 0.866 317 T HN 0.447 nan 8.240 nan 0.000 0.434 318 E N 0.346 120.645 120.200 0.164 0.000 2.160 318 E HA -0.117 4.237 4.350 0.007 0.000 0.195 318 E C 1.785 178.515 176.600 0.217 0.000 0.991 318 E CA 0.958 57.456 56.400 0.165 0.000 0.810 318 E CB -0.263 29.531 29.700 0.156 0.000 0.742 318 E HN 0.512 nan 8.360 nan 0.000 0.466 319 F N 0.845 120.858 119.950 0.104 0.000 2.128 319 F HA -0.131 4.400 4.527 0.006 0.000 0.295 319 F C 2.047 177.920 175.800 0.121 0.000 1.100 319 F CA 1.069 59.134 58.000 0.109 0.000 1.260 319 F CB 0.075 39.115 39.000 0.066 0.000 1.009 319 F HN -0.076 nan 8.300 nan 0.000 0.476 320 M N 0.335 120.084 119.600 0.248 0.000 2.460 320 M HA -0.112 4.372 4.480 0.007 0.000 0.263 320 M C 1.095 177.418 176.300 0.037 0.000 1.071 320 M CA 0.925 56.297 55.300 0.119 0.000 1.096 320 M CB -1.221 31.480 32.600 0.169 0.000 1.408 320 M HN 0.219 nan 8.290 nan 0.000 0.463 321 N N -0.723 118.014 118.700 0.061 0.000 2.353 321 N HA -0.039 4.705 4.740 0.007 0.000 0.185 321 N C 0.459 175.987 175.510 0.030 0.000 1.098 321 N CA 0.173 53.246 53.050 0.040 0.000 0.872 321 N CB -0.096 38.419 38.487 0.047 0.000 0.970 321 N HN 0.371 nan 8.380 nan 0.000 0.467 322 H N 3.200 122.230 119.070 -0.067 0.000 2.886 322 H HA 0.035 4.595 4.556 0.006 0.000 0.329 322 H C -1.373 173.935 175.328 -0.034 0.000 1.044 322 H CA -0.913 55.103 56.048 -0.054 0.000 1.456 322 H CB 1.452 31.150 29.762 -0.107 0.000 1.464 322 H HN 0.001 nan 8.280 nan 0.000 0.573 323 P HA -0.196 nan 4.420 nan 0.000 0.217 323 P C 1.552 178.941 177.300 0.147 0.000 1.148 323 P CA 1.183 64.270 63.100 -0.022 0.000 0.828 323 P CB -0.167 31.470 31.700 -0.104 0.000 0.783 324 W N 0.459 121.889 121.300 0.216 0.000 2.402 324 W HA -0.091 4.573 4.660 0.007 0.000 0.286 324 W C 1.953 178.459 176.519 -0.021 0.000 1.221 324 W CA 1.076 58.482 57.345 0.102 0.000 1.257 324 W CB -0.267 29.247 29.460 0.090 0.000 1.120 324 W HN -0.225 nan 8.180 nan 0.000 0.551 325 I N -0.648 119.951 120.570 0.048 0.000 2.556 325 I HA -0.205 3.970 4.170 0.007 0.000 0.251 325 I C 2.318 178.353 176.117 -0.137 0.000 1.105 325 I CA 0.866 62.066 61.300 -0.167 0.000 1.436 325 I CB -1.379 36.453 38.000 -0.280 0.000 1.139 325 I HN -0.024 nan 8.210 nan 0.000 0.438 326 M N 0.631 120.191 119.600 -0.066 0.000 2.110 326 M HA -0.221 4.263 4.480 0.007 0.000 0.257 326 M C 0.648 176.904 176.300 -0.074 0.000 1.071 326 M CA 1.841 57.110 55.300 -0.052 0.000 1.096 326 M CB -0.888 31.695 32.600 -0.029 0.000 1.300 326 M HN 0.239 nan 8.290 nan 0.000 0.411 327 Q N -0.262 119.488 119.800 -0.085 0.000 2.834 327 Q HA 0.220 4.564 4.340 0.007 0.000 0.271 327 Q C 1.017 176.920 176.000 -0.161 0.000 1.196 327 Q CA -0.349 55.397 55.803 -0.097 0.000 1.063 327 Q CB 0.507 29.205 28.738 -0.066 0.000 1.265 327 Q HN 0.201 nan 8.270 nan 0.000 0.526 328 S N 0.038 115.618 115.700 -0.201 0.000 2.387 328 S HA -0.183 4.291 4.470 0.007 0.000 0.230 328 S C 1.927 176.393 174.600 -0.224 0.000 1.035 328 S CA 1.971 59.999 58.200 -0.286 0.000 1.014 328 S CB -0.189 62.866 63.200 -0.241 0.000 0.836 328 S HN 0.783 nan 8.310 nan 0.000 0.466 329 T N 0.162 114.628 114.554 -0.146 0.000 3.160 329 T HA 0.095 4.449 4.350 0.007 0.000 0.257 329 T C 1.115 175.759 174.700 -0.094 0.000 1.147 329 T CA 0.690 62.724 62.100 -0.110 0.000 1.064 329 T CB -0.239 68.582 68.868 -0.077 0.000 0.949 329 T HN 0.568 nan 8.240 nan 0.000 0.526 330 K N 0.991 121.332 120.400 -0.099 0.000 2.399 330 K HA 0.369 4.693 4.320 0.007 0.000 0.204 330 K C -0.412 176.149 176.600 -0.067 0.000 1.023 330 K CA -0.385 55.861 56.287 -0.068 0.000 1.127 330 K CB 0.575 33.046 32.500 -0.049 0.000 0.856 330 K HN 0.162 nan 8.250 nan 0.000 0.514 331 V N 4.229 124.075 119.914 -0.114 0.000 2.498 331 V HA 0.244 4.369 4.120 0.007 0.000 0.279 331 V C -2.060 173.999 176.094 -0.059 0.000 1.048 331 V CA -2.054 60.187 62.300 -0.100 0.000 0.967 331 V CB 1.025 32.680 31.823 -0.280 0.000 0.988 331 V HN 0.336 nan 8.190 nan 0.000 0.473 332 P HA -0.026 nan 4.420 nan 0.000 0.264 332 P C 0.048 177.326 177.300 -0.036 0.000 1.179 332 P CA 0.112 63.206 63.100 -0.011 0.000 0.763 332 P CB 0.559 32.269 31.700 0.017 0.000 0.806 333 Q N 0.095 119.867 119.800 -0.046 0.000 2.431 333 Q HA -0.015 4.330 4.340 0.007 0.000 0.210 333 Q C 0.773 176.735 176.000 -0.063 0.000 0.958 333 Q CA 0.402 56.166 55.803 -0.064 0.000 0.957 333 Q CB -0.673 28.032 28.738 -0.055 0.000 1.007 333 Q HN 0.549 nan 8.270 nan 0.000 0.511 334 T N 1.910 116.436 114.554 -0.047 0.000 2.905 334 T HA 0.088 4.442 4.350 0.007 0.000 0.299 334 T C -2.464 172.199 174.700 -0.062 0.000 1.024 334 T CA -1.152 60.924 62.100 -0.040 0.000 1.151 334 T CB 0.676 69.531 68.868 -0.021 0.000 0.987 334 T HN -0.024 nan 8.240 nan 0.000 0.535 335 P HA 0.375 nan 4.420 nan 0.000 0.279 335 P C -0.837 176.444 177.300 -0.032 0.000 1.239 335 P CA -0.756 62.312 63.100 -0.055 0.000 0.789 335 P CB 0.553 32.223 31.700 -0.049 0.000 0.933 336 L N 2.679 123.890 121.223 -0.020 0.000 2.313 336 L HA 0.344 4.688 4.340 0.007 0.000 0.268 336 L C 1.529 178.456 176.870 0.094 0.000 1.010 336 L CA -0.558 54.306 54.840 0.040 0.000 0.814 336 L CB -0.125 41.928 42.059 -0.011 0.000 1.304 336 L HN 0.426 nan 8.230 nan 0.000 0.441 337 H N -0.754 118.269 119.070 -0.079 0.000 2.548 337 H HA 0.028 4.588 4.556 0.007 0.000 0.268 337 H C 1.482 176.788 175.328 -0.037 0.000 0.975 337 H CA 0.868 56.886 56.048 -0.049 0.000 1.195 337 H CB -0.090 29.638 29.762 -0.057 0.000 1.397 337 H HN 0.645 nan 8.280 nan 0.000 0.572 338 T N -0.611 113.996 114.554 0.088 0.000 2.649 338 T HA -0.295 4.060 4.350 0.007 0.000 0.268 338 T C 2.314 176.990 174.700 -0.040 0.000 1.036 338 T CA 1.857 63.966 62.100 0.015 0.000 1.157 338 T CB -0.473 68.461 68.868 0.111 0.000 0.861 338 T HN 0.370 nan 8.240 nan 0.000 0.445 339 S N 0.171 115.863 115.700 -0.013 0.000 2.365 339 S HA -0.157 4.317 4.470 0.007 0.000 0.225 339 S C 2.198 176.758 174.600 -0.066 0.000 1.039 339 S CA 1.540 59.701 58.200 -0.065 0.000 1.033 339 S CB -0.204 62.985 63.200 -0.019 0.000 0.887 339 S HN 0.459 nan 8.310 nan 0.000 0.447 340 R N -0.070 120.406 120.500 -0.039 0.000 2.080 340 R HA 0.062 4.406 4.340 0.007 0.000 0.222 340 R C 2.113 178.390 176.300 -0.037 0.000 1.107 340 R CA 1.210 57.288 56.100 -0.037 0.000 0.980 340 R CB -0.352 29.930 30.300 -0.030 0.000 0.879 340 R HN 0.345 nan 8.270 nan 0.000 0.439 341 V N 1.675 121.583 119.914 -0.012 0.000 2.688 341 V HA -0.228 3.896 4.120 0.007 0.000 0.256 341 V C 2.098 178.132 176.094 -0.101 0.000 1.084 341 V CA 1.134 63.432 62.300 -0.004 0.000 1.103 341 V CB -0.389 31.479 31.823 0.075 0.000 0.688 341 V HN 0.280 nan 8.190 nan 0.000 0.480 342 L N 0.487 121.608 121.223 -0.170 0.000 2.127 342 L HA -0.049 4.295 4.340 0.007 0.000 0.203 342 L C 2.488 179.196 176.870 -0.269 0.000 1.080 342 L CA 1.840 56.488 54.840 -0.321 0.000 0.768 342 L CB -0.621 41.244 42.059 -0.324 0.000 0.924 342 L HN 0.441 nan 8.230 nan 0.000 0.444 343 K N -1.253 119.054 120.400 -0.155 0.000 2.116 343 K HA -0.128 4.197 4.320 0.007 0.000 0.203 343 K C 1.789 178.344 176.600 -0.076 0.000 1.052 343 K CA 1.210 57.435 56.287 -0.103 0.000 0.952 343 K CB -0.479 31.982 32.500 -0.065 0.000 0.729 343 K HN 0.204 nan 8.250 nan 0.000 0.446 344 E N 0.844 121.005 120.200 -0.065 0.000 2.515 344 E HA -0.135 4.219 4.350 0.007 0.000 0.201 344 E C 0.028 176.608 176.600 -0.034 0.000 1.071 344 E CA 0.459 56.837 56.400 -0.036 0.000 0.880 344 E CB 0.192 29.880 29.700 -0.020 0.000 0.828 344 E HN 0.208 nan 8.360 nan 0.000 0.540 345 D N -0.525 119.834 120.400 -0.069 0.000 2.908 345 D HA 0.095 4.739 4.640 0.007 0.000 0.361 345 D C 0.470 176.747 176.300 -0.037 0.000 1.416 345 D CA -0.104 53.869 54.000 -0.044 0.000 0.796 345 D CB 0.226 40.993 40.800 -0.056 0.000 1.185 345 D HN -0.064 nan 8.370 nan 0.000 0.451 346 K N 0.198 120.589 120.400 -0.015 0.000 2.209 346 K HA -0.114 4.211 4.320 0.007 0.000 0.204 346 K C 1.514 178.189 176.600 0.124 0.000 1.048 346 K CA 0.984 57.294 56.287 0.037 0.000 0.940 346 K CB 0.522 33.039 32.500 0.028 0.000 0.729 346 K HN 0.157 nan 8.250 nan 0.000 0.451 347 E N 0.820 121.082 120.200 0.103 0.000 1.996 347 E HA -0.208 4.146 4.350 0.007 0.000 0.197 347 E C 1.170 177.865 176.600 0.157 0.000 1.002 347 E CA 1.399 57.865 56.400 0.110 0.000 0.840 347 E CB -0.591 29.155 29.700 0.077 0.000 0.786 347 E HN 0.396 nan 8.360 nan 0.000 0.469 348 R N 0.248 120.854 120.500 0.176 0.000 4.160 348 R HA 0.088 4.432 4.340 0.007 0.000 0.216 348 R C 0.655 177.154 176.300 0.332 0.000 2.009 348 R CA 0.066 56.287 56.100 0.202 0.000 1.664 348 R CB -0.880 29.528 30.300 0.180 0.000 1.216 348 R HN 0.272 nan 8.270 nan 0.000 0.648 349 W N 0.928 122.252 121.300 0.039 0.000 2.075 349 W HA 0.221 4.886 4.660 0.007 0.000 0.332 349 W C -0.628 175.913 176.519 0.038 0.000 0.905 349 W CA 0.090 57.457 57.345 0.036 0.000 2.126 349 W CB 0.665 30.143 29.460 0.029 0.000 1.143 349 W HN 0.416 nan 8.180 nan 0.000 0.542 350 E N 0.000 120.258 120.200 0.096 0.000 2.725 350 E HA 0.000 4.354 4.350 0.007 0.000 0.291 350 E CA 0.000 56.429 56.400 0.048 0.000 0.976 350 E CB 0.000 29.744 29.700 0.073 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440