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 1t60_1_G DATA FIRST_RESID 2 DATA SEQUENCE VDHGFLVTRH SQTTDDPQcP PGTKILYHGY SLLYVQGNER AHGQDLGTAG DATA SEQUENCE ScLRKFSTMP FLFcNINNVc NFASRNDYSY WLSTPEPMPM SMAPITGENI DATA SEQUENCE RPFISRcAVc EAPAMVMAVH SQTIQIPQcP TGWSSLWIGY SFVMHTSAGA DATA SEQUENCE EGSGQALASP GScLEEFRSA PFIEcHGRGT cNYYANAYSF WLATIERSEM DATA SEQUENCE FKKPTPSTLK AGELRTHVSR cQVcMRRT 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.926 176.094 -0.280 0.000 1.182 2 V CA 0.000 62.229 62.300 -0.118 0.000 1.235 2 V CB 0.000 31.808 31.823 -0.026 0.000 1.184 3 D N 0.441 120.761 120.400 -0.132 0.000 3.241 3 D HA -0.109 4.531 4.640 0.000 0.000 0.248 3 D C 0.030 176.201 176.300 -0.216 0.000 1.093 3 D CA 1.438 55.382 54.000 -0.093 0.000 0.940 3 D CB -1.122 39.628 40.800 -0.083 0.000 0.980 3 D HN 1.047 nan 8.370 nan 0.000 0.421 4 H N 0.294 119.390 119.070 0.043 0.000 2.553 4 H HA 0.416 4.972 4.556 0.000 0.000 0.265 4 H C 1.878 177.055 175.328 -0.251 0.000 0.964 4 H CA 0.711 56.710 56.048 -0.081 0.000 1.156 4 H CB 0.911 30.648 29.762 -0.041 0.000 1.411 4 H HN 0.505 nan 8.280 nan 0.000 0.558 5 G N -0.059 108.683 108.800 -0.097 0.000 2.173 5 G HA2 -0.229 3.731 3.960 0.000 0.000 0.174 5 G HA3 -0.229 3.731 3.960 0.000 0.000 0.174 5 G C -0.363 174.402 174.900 -0.224 0.000 1.025 5 G CA -0.669 44.341 45.100 -0.151 0.000 0.706 5 G HN 0.185 nan 8.290 nan 0.000 0.499 6 F N 0.074 120.051 119.950 0.046 0.000 2.429 6 F HA 0.695 5.222 4.527 0.000 0.000 0.348 6 F C 1.136 176.949 175.800 0.022 0.000 1.109 6 F CA -0.325 57.696 58.000 0.035 0.000 1.232 6 F CB 0.894 39.913 39.000 0.032 0.000 1.157 6 F HN -0.011 nan 8.300 nan 0.000 0.564 7 L N 3.243 124.580 121.223 0.189 0.000 2.341 7 L HA 0.804 5.144 4.340 0.000 0.000 0.267 7 L C -1.004 175.940 176.870 0.124 0.000 1.009 7 L CA -1.166 53.738 54.840 0.107 0.000 0.819 7 L CB 2.170 44.254 42.059 0.041 0.000 1.323 7 L HN 0.357 nan 8.230 nan 0.000 0.425 8 V N 0.804 120.777 119.914 0.099 0.000 2.733 8 V HA 0.504 4.624 4.120 0.000 0.000 0.306 8 V C -0.548 175.625 176.094 0.133 0.000 1.084 8 V CA 0.001 62.383 62.300 0.137 0.000 0.905 8 V CB 2.504 34.413 31.823 0.144 0.000 1.010 8 V HN 0.833 nan 8.190 nan 0.000 0.424 9 T N 6.985 121.629 114.554 0.149 0.000 2.875 9 T HA 0.563 4.913 4.350 0.000 0.000 0.284 9 T C -0.406 174.339 174.700 0.074 0.000 0.995 9 T CA -0.346 61.776 62.100 0.037 0.000 1.060 9 T CB 1.069 69.933 68.868 -0.007 0.000 0.967 9 T HN 0.740 nan 8.240 nan 0.000 0.476 10 R N 1.591 122.006 120.500 -0.142 0.000 2.534 10 R HA 0.332 4.672 4.340 0.000 0.000 0.301 10 R C -1.065 174.984 176.300 -0.418 0.000 0.961 10 R CA -0.670 55.251 56.100 -0.298 0.000 0.871 10 R CB 0.765 30.866 30.300 -0.333 0.000 1.170 10 R HN 0.703 nan 8.270 nan 0.000 0.446 11 H N 2.050 121.053 119.070 -0.113 0.000 2.481 11 H HA 0.105 4.661 4.556 0.000 0.000 0.333 11 H C 0.798 176.080 175.328 -0.077 0.000 1.066 11 H CA -0.161 55.875 56.048 -0.020 0.000 1.209 11 H CB 2.340 32.138 29.762 0.059 0.000 1.445 11 H HN 0.784 nan 8.280 nan 0.000 0.488 12 S N 2.346 118.075 115.700 0.049 0.000 2.406 12 S HA -0.143 4.327 4.470 0.000 0.000 0.228 12 S C 0.770 175.392 174.600 0.035 0.000 1.020 12 S CA 0.644 58.846 58.200 0.003 0.000 0.965 12 S CB 0.080 63.278 63.200 -0.002 0.000 0.798 12 S HN 0.787 nan 8.310 nan 0.000 0.488 13 Q N 0.874 120.727 119.800 0.088 0.000 2.506 13 Q HA -0.146 4.194 4.340 0.000 0.000 0.268 13 Q C 0.053 176.083 176.000 0.050 0.000 1.002 13 Q CA 0.957 56.809 55.803 0.082 0.000 1.052 13 Q CB -2.525 26.249 28.738 0.060 0.000 1.383 13 Q HN 0.939 nan 8.270 nan 0.000 0.537 14 T N -6.279 108.298 114.554 0.039 0.000 2.681 14 T HA 0.460 4.810 4.350 0.000 0.000 0.296 14 T C 0.850 175.553 174.700 0.005 0.000 1.157 14 T CA -0.140 61.964 62.100 0.007 0.000 1.025 14 T CB 1.391 70.251 68.868 -0.012 0.000 1.441 14 T HN 0.110 nan 8.240 nan 0.000 0.504 15 T N -1.861 112.681 114.554 -0.021 0.000 3.129 15 T HA 0.219 4.570 4.350 0.000 0.000 0.251 15 T C -0.190 174.484 174.700 -0.044 0.000 1.117 15 T CA 0.033 62.118 62.100 -0.025 0.000 1.034 15 T CB -0.450 68.394 68.868 -0.040 0.000 0.968 15 T HN 0.555 nan 8.240 nan 0.000 0.526 16 D N 2.330 122.702 120.400 -0.047 0.000 2.193 16 D HA 0.339 4.979 4.640 0.000 0.000 0.249 16 D C -0.422 175.827 176.300 -0.085 0.000 1.034 16 D CA -0.547 53.412 54.000 -0.068 0.000 0.902 16 D CB 0.993 41.759 40.800 -0.055 0.000 1.182 16 D HN 0.171 nan 8.370 nan 0.000 0.436 17 D N 2.070 122.382 120.400 -0.146 0.000 2.424 17 D HA 0.143 4.783 4.640 0.000 0.000 0.244 17 D C -1.824 174.424 176.300 -0.087 0.000 1.134 17 D CA -0.695 53.191 54.000 -0.190 0.000 0.881 17 D CB 0.548 41.023 40.800 -0.541 0.000 1.191 17 D HN 0.146 nan 8.370 nan 0.000 0.445 18 P HA 0.157 nan 4.420 nan 0.000 0.279 18 P C -0.647 176.693 177.300 0.067 0.000 1.252 18 P CA -0.564 62.535 63.100 -0.003 0.000 0.811 18 P CB 1.355 33.026 31.700 -0.049 0.000 1.035 19 Q N -0.112 119.713 119.800 0.042 0.000 2.214 19 Q HA 0.346 4.686 4.340 0.000 0.000 0.251 19 Q C -0.456 175.584 176.000 0.068 0.000 0.936 19 Q CA -0.581 55.269 55.803 0.078 0.000 0.894 19 Q CB 1.345 30.117 28.738 0.057 0.000 1.252 19 Q HN 0.474 nan 8.270 nan 0.000 0.448 20 c N 3.119 121.765 118.600 0.077 0.000 2.593 20 c HA 0.282 4.852 4.570 0.000 0.000 0.409 20 c C -1.864 172.293 174.090 0.112 0.000 1.304 20 c CA -1.070 55.310 56.329 0.085 0.000 2.007 20 c CB -0.529 42.012 42.510 0.052 0.000 2.614 20 c HN 0.610 nan 8.230 nan 0.000 0.585 21 P HA 0.177 nan 4.420 nan 0.000 0.269 21 P C -2.538 174.829 177.300 0.111 0.000 1.209 21 P CA -0.716 62.489 63.100 0.176 0.000 0.776 21 P CB -0.223 31.637 31.700 0.267 0.000 0.876 22 P HA 0.079 nan 4.420 nan 0.000 0.265 22 P C 0.942 178.273 177.300 0.051 0.000 1.193 22 P CA 1.358 64.494 63.100 0.060 0.000 0.765 22 P CB 0.086 31.818 31.700 0.053 0.000 0.823 23 G N 1.342 110.165 108.800 0.038 0.000 2.218 23 G HA2 -0.160 3.800 3.960 0.000 0.000 0.216 23 G HA3 -0.160 3.800 3.960 0.000 0.000 0.216 23 G C 0.205 175.123 174.900 0.030 0.000 0.994 23 G CA 0.211 45.326 45.100 0.026 0.000 0.637 23 G HN 0.837 nan 8.290 nan 0.000 0.505 24 T N -1.665 112.916 114.554 0.044 0.000 2.916 24 T HA 0.767 5.117 4.350 0.000 0.000 0.292 24 T C -0.745 173.977 174.700 0.035 0.000 1.064 24 T CA -0.653 61.474 62.100 0.046 0.000 1.011 24 T CB 2.715 71.624 68.868 0.067 0.000 1.152 24 T HN 0.314 nan 8.240 nan 0.000 0.510 25 K N 1.027 121.440 120.400 0.023 0.000 2.345 25 K HA 0.595 4.915 4.320 0.000 0.000 0.255 25 K C -0.681 175.908 176.600 -0.019 0.000 0.934 25 K CA -0.917 55.374 56.287 0.007 0.000 0.801 25 K CB 2.074 34.577 32.500 0.005 0.000 1.137 25 K HN 0.612 nan 8.250 nan 0.000 0.424 26 I N 3.481 124.032 120.570 -0.032 0.000 2.692 26 I HA -0.031 4.139 4.170 0.000 0.000 0.284 26 I C 0.129 176.186 176.117 -0.100 0.000 1.159 26 I CA 0.371 61.612 61.300 -0.097 0.000 1.423 26 I CB 0.312 38.246 38.000 -0.110 0.000 1.380 26 I HN 0.725 nan 8.210 nan 0.000 0.580 27 L N 6.532 127.657 121.223 -0.163 0.000 2.515 27 L HA 0.253 4.593 4.340 0.000 0.000 0.202 27 L C -0.700 176.148 176.870 -0.037 0.000 1.056 27 L CA -0.181 54.593 54.840 -0.109 0.000 0.847 27 L CB -0.091 41.873 42.059 -0.159 0.000 1.131 27 L HN 0.736 nan 8.230 nan 0.000 0.484 28 Y N -2.233 117.972 120.300 -0.158 0.000 2.677 28 Y HA 0.548 5.098 4.550 0.000 0.000 0.334 28 Y C -1.262 174.475 175.900 -0.272 0.000 1.196 28 Y CA -2.009 55.999 58.100 -0.153 0.000 1.059 28 Y CB 0.465 38.909 38.460 -0.027 0.000 1.315 28 Y HN -0.035 nan 8.280 nan 0.000 0.455 29 H N 0.057 119.381 119.070 0.424 0.000 2.651 29 H HA 0.907 5.463 4.556 0.000 0.000 0.353 29 H C 0.202 175.675 175.328 0.241 0.000 1.178 29 H CA -0.153 56.044 56.048 0.247 0.000 1.224 29 H CB 2.102 31.896 29.762 0.053 0.000 1.702 29 H HN 1.112 nan 8.280 nan 0.000 0.550 30 G N -0.446 108.497 108.800 0.239 0.000 2.578 30 G HA2 0.271 4.231 3.960 0.000 0.000 0.302 30 G HA3 0.271 4.231 3.960 0.000 0.000 0.302 30 G C -1.964 172.885 174.900 -0.085 0.000 1.243 30 G CA -0.716 44.431 45.100 0.079 0.000 0.843 30 G HN 0.404 nan 8.290 nan 0.000 0.486 31 Y N 0.454 120.964 120.300 0.351 0.000 2.387 31 Y HA 0.557 5.107 4.550 0.000 0.000 0.336 31 Y C 0.696 176.963 175.900 0.612 0.000 1.067 31 Y CA -0.532 57.818 58.100 0.415 0.000 1.114 31 Y CB 2.329 41.001 38.460 0.352 0.000 1.208 31 Y HN 0.272 nan 8.280 nan 0.000 0.458 32 S N 3.775 119.926 115.700 0.751 0.000 2.503 32 S HA 0.147 4.617 4.470 0.000 0.000 0.317 32 S C -0.529 174.437 174.600 0.610 0.000 1.162 32 S CA -0.375 58.225 58.200 0.668 0.000 1.124 32 S CB -0.507 63.014 63.200 0.535 0.000 1.207 32 S HN 0.415 nan 8.310 nan 0.000 0.538 33 L N 5.030 126.439 121.223 0.310 0.000 2.281 33 L HA 0.394 4.734 4.340 0.000 0.000 0.285 33 L C 0.519 177.314 176.870 -0.124 0.000 1.074 33 L CA 0.001 54.688 54.840 -0.255 0.000 0.817 33 L CB 0.888 42.703 42.059 -0.406 0.000 1.168 33 L HN 0.544 nan 8.230 nan 0.000 0.434 34 L N 6.110 127.233 121.223 -0.165 0.000 2.189 34 L HA 0.350 4.690 4.340 0.000 0.000 0.199 34 L C -0.514 176.385 176.870 0.049 0.000 1.074 34 L CA 0.844 55.655 54.840 -0.049 0.000 0.783 34 L CB -0.057 41.961 42.059 -0.068 0.000 0.955 34 L HN 0.775 nan 8.230 nan 0.000 0.460 35 Y N -2.636 117.535 120.300 -0.214 0.000 2.741 35 Y HA 0.538 5.088 4.550 0.000 0.000 0.339 35 Y C -1.212 174.671 175.900 -0.027 0.000 1.226 35 Y CA -1.531 56.471 58.100 -0.164 0.000 1.072 35 Y CB 0.172 38.534 38.460 -0.163 0.000 1.331 35 Y HN -0.077 nan 8.280 nan 0.000 0.453 36 V N -0.296 119.648 119.914 0.050 0.000 3.074 36 V HA 0.809 4.929 4.120 0.000 0.000 0.314 36 V C -1.253 174.924 176.094 0.138 0.000 1.117 36 V CA -0.902 61.423 62.300 0.042 0.000 1.014 36 V CB 1.902 33.642 31.823 -0.138 0.000 1.057 36 V HN 1.093 nan 8.190 nan 0.000 0.438 37 Q N 0.643 120.575 119.800 0.219 0.000 2.294 37 Q HA 0.678 5.018 4.340 0.000 0.000 0.264 37 Q C -0.648 175.538 176.000 0.310 0.000 0.992 37 Q CA -0.214 55.731 55.803 0.238 0.000 0.747 37 Q CB 1.647 30.529 28.738 0.239 0.000 1.262 37 Q HN 1.371 nan 8.270 nan 0.000 0.452 38 G N 2.738 111.624 108.800 0.144 0.000 2.530 38 G HA2 0.294 4.254 3.960 0.000 0.000 0.316 38 G HA3 0.294 4.254 3.960 0.000 0.000 0.316 38 G C -0.218 174.736 174.900 0.090 0.000 1.298 38 G CA -0.496 44.719 45.100 0.191 0.000 0.948 38 G HN 0.983 nan 8.290 nan 0.000 0.486 39 N N 1.876 120.621 118.700 0.075 0.000 2.721 39 N HA -0.222 4.518 4.740 0.000 0.000 0.249 39 N C 0.355 175.885 175.510 0.033 0.000 1.072 39 N CA 0.729 53.771 53.050 -0.014 0.000 0.710 39 N CB -0.261 38.158 38.487 -0.114 0.000 0.993 39 N HN 0.764 nan 8.380 nan 0.000 0.547 40 E N -2.747 117.519 120.200 0.109 0.000 3.286 40 E HA -0.250 4.100 4.350 0.000 0.000 0.292 40 E C -0.351 176.280 176.600 0.052 0.000 0.928 40 E CA 0.788 57.250 56.400 0.103 0.000 0.982 40 E CB -0.867 28.878 29.700 0.074 0.000 1.500 40 E HN 0.475 nan 8.360 nan 0.000 0.441 41 R N 0.725 121.252 120.500 0.045 0.000 2.295 41 R HA 0.614 4.954 4.340 0.000 0.000 0.324 41 R C -0.418 175.910 176.300 0.047 0.000 0.968 41 R CA 0.022 56.132 56.100 0.017 0.000 0.837 41 R CB 1.221 31.512 30.300 -0.015 0.000 1.133 41 R HN 0.100 nan 8.270 nan 0.000 0.450 42 A N 3.236 126.083 122.820 0.045 0.000 2.340 42 A HA 0.393 4.714 4.320 0.000 0.000 0.268 42 A C -0.873 176.776 177.584 0.108 0.000 1.100 42 A CA -0.163 51.941 52.037 0.111 0.000 0.803 42 A CB 0.370 19.391 19.000 0.035 0.000 1.043 42 A HN 0.794 nan 8.150 nan 0.000 0.488 43 H N 0.281 119.371 119.070 0.033 0.000 3.181 43 H HA 0.533 5.089 4.556 0.000 0.000 0.331 43 H C 0.049 175.388 175.328 0.018 0.000 0.988 43 H CA 0.217 56.246 56.048 -0.031 0.000 1.449 43 H CB 0.808 30.527 29.762 -0.071 0.000 1.749 43 H HN 0.887 nan 8.280 nan 0.000 0.501 44 G N 2.438 110.985 108.800 -0.421 0.000 2.488 44 G HA2 0.456 4.416 3.960 0.000 0.000 0.318 44 G HA3 0.456 4.416 3.960 0.000 0.000 0.318 44 G C -1.038 173.609 174.900 -0.421 0.000 1.188 44 G CA -0.666 44.246 45.100 -0.313 0.000 0.944 44 G HN 0.531 nan 8.290 nan 0.000 0.495 45 Q N 0.351 120.034 119.800 -0.195 0.000 2.309 45 Q HA 0.190 4.530 4.340 0.000 0.000 0.270 45 Q C -1.151 174.831 176.000 -0.030 0.000 1.023 45 Q CA -0.627 55.107 55.803 -0.114 0.000 0.758 45 Q CB 2.204 30.910 28.738 -0.054 0.000 1.247 45 Q HN 0.792 nan 8.270 nan 0.000 0.455 46 D N 2.245 122.638 120.400 -0.013 0.000 2.520 46 D HA -0.062 4.578 4.640 0.000 0.000 0.243 46 D C 0.976 177.343 176.300 0.111 0.000 1.160 46 D CA 0.237 54.256 54.000 0.032 0.000 0.877 46 D CB 0.721 41.544 40.800 0.037 0.000 1.150 46 D HN 0.496 nan 8.370 nan 0.000 0.494 47 L N 3.340 124.647 121.223 0.141 0.000 2.447 47 L HA -0.028 4.312 4.340 0.000 0.000 0.225 47 L C 2.219 179.319 176.870 0.383 0.000 1.148 47 L CA 0.944 55.937 54.840 0.255 0.000 0.808 47 L CB -0.228 41.934 42.059 0.172 0.000 0.928 47 L HN 0.645 nan 8.230 nan 0.000 0.448 48 G N -0.979 107.980 108.800 0.265 0.000 2.777 48 G HA2 -0.048 3.912 3.960 0.000 0.000 0.211 48 G HA3 -0.048 3.912 3.960 0.000 0.000 0.211 48 G C 0.783 175.802 174.900 0.198 0.000 1.149 48 G CA 0.575 45.828 45.100 0.255 0.000 0.785 48 G HN 0.382 nan 8.290 nan 0.000 0.536 49 T N -3.252 111.406 114.554 0.173 0.000 2.944 49 T HA 0.616 4.966 4.350 0.000 0.000 0.284 49 T C 1.561 176.339 174.700 0.130 0.000 1.010 49 T CA 0.209 62.388 62.100 0.132 0.000 1.025 49 T CB 1.953 70.884 68.868 0.106 0.000 1.079 49 T HN 0.127 nan 8.240 nan 0.000 0.516 50 A N 1.010 123.885 122.820 0.092 0.000 2.125 50 A HA 0.177 4.497 4.320 0.000 0.000 0.219 50 A C 2.309 179.987 177.584 0.156 0.000 1.156 50 A CA 1.496 53.583 52.037 0.082 0.000 0.671 50 A CB -1.480 17.543 19.000 0.038 0.000 0.794 50 A HN 1.138 nan 8.150 nan 0.000 0.459 51 G N -0.165 108.718 108.800 0.138 0.000 2.509 51 G HA2 -0.076 3.884 3.960 0.000 0.000 0.218 51 G HA3 -0.076 3.884 3.960 0.000 0.000 0.218 51 G C 1.563 176.552 174.900 0.147 0.000 1.124 51 G CA 1.293 46.475 45.100 0.136 0.000 0.776 51 G HN 0.867 nan 8.290 nan 0.000 0.547 52 S N -1.972 113.840 115.700 0.187 0.000 2.575 52 S HA 0.191 4.661 4.470 0.000 0.000 0.215 52 S C 0.528 175.341 174.600 0.354 0.000 0.966 52 S CA -0.320 58.020 58.200 0.234 0.000 0.911 52 S CB -0.168 63.207 63.200 0.291 0.000 0.780 52 S HN 0.157 nan 8.310 nan 0.000 0.514 53 c N 2.514 121.312 118.600 0.330 0.000 2.335 53 c HA 0.625 5.195 4.570 0.000 0.000 0.318 53 c C -0.494 173.872 174.090 0.460 0.000 1.150 53 c CA -1.030 55.540 56.329 0.402 0.000 1.466 53 c CB -0.894 41.796 42.510 0.300 0.000 2.024 53 c HN 0.624 nan 8.230 nan 0.000 0.429 54 L N 6.709 128.207 121.223 0.459 0.000 2.295 54 L HA 0.485 4.825 4.340 0.000 0.000 0.285 54 L C 1.434 178.499 176.870 0.325 0.000 1.035 54 L CA -0.438 54.628 54.840 0.376 0.000 0.806 54 L CB 1.293 43.617 42.059 0.441 0.000 1.214 54 L HN 0.720 nan 8.230 nan 0.000 0.426 55 R N 1.414 121.946 120.500 0.053 0.000 2.127 55 R HA -0.068 4.272 4.340 0.000 0.000 0.238 55 R C -0.062 176.381 176.300 0.237 0.000 1.134 55 R CA 1.173 57.259 56.100 -0.023 0.000 0.975 55 R CB -0.056 30.109 30.300 -0.225 0.000 0.865 55 R HN 0.514 nan 8.270 nan 0.000 0.447 56 K N 0.320 120.888 120.400 0.280 0.000 2.324 56 K HA 0.220 4.540 4.320 0.000 0.000 0.253 56 K C -1.239 175.509 176.600 0.248 0.000 0.932 56 K CA -0.724 55.730 56.287 0.280 0.000 0.799 56 K CB 2.065 34.648 32.500 0.138 0.000 1.154 56 K HN -0.170 nan 8.250 nan 0.000 0.425 57 F N 1.055 120.877 119.950 -0.213 0.000 2.403 57 F HA 0.566 5.093 4.527 0.000 0.000 0.326 57 F C -0.168 175.441 175.800 -0.318 0.000 1.081 57 F CA 0.045 57.715 58.000 -0.551 0.000 1.041 57 F CB 1.658 39.845 39.000 -1.356 0.000 1.234 57 F HN 0.473 nan 8.300 nan 0.000 0.503 58 S N 1.156 115.910 115.700 -1.578 0.000 2.580 58 S HA 0.191 4.661 4.470 0.000 0.000 0.281 58 S C 0.251 174.209 174.600 -1.071 0.000 1.129 58 S CA -0.091 57.534 58.200 -0.959 0.000 0.862 58 S CB 0.706 63.743 63.200 -0.271 0.000 1.090 58 S HN 1.003 nan 8.310 nan 0.000 0.451 59 T N 0.748 114.947 114.554 -0.593 0.000 3.007 59 T HA 0.119 4.469 4.350 0.000 0.000 0.270 59 T C 0.639 175.213 174.700 -0.210 0.000 1.107 59 T CA 0.905 62.824 62.100 -0.301 0.000 1.118 59 T CB -0.226 68.550 68.868 -0.153 0.000 0.889 59 T HN 0.401 nan 8.240 nan 0.000 0.506 60 M N 2.786 122.238 119.600 -0.246 0.000 1.949 60 M HA 0.400 4.880 4.480 0.000 0.000 0.234 60 M C -2.619 173.599 176.300 -0.137 0.000 0.855 60 M CA -3.245 51.849 55.300 -0.342 0.000 0.800 60 M CB 1.952 34.222 32.600 -0.551 0.000 1.697 60 M HN -0.202 nan 8.290 nan 0.000 0.357 61 P HA 0.154 nan 4.420 nan 0.000 0.253 61 P C -0.677 176.801 177.300 0.297 0.000 1.260 61 P CA 0.403 63.613 63.100 0.184 0.000 0.800 61 P CB -0.396 31.479 31.700 0.293 0.000 1.162 62 F N -0.180 119.898 119.950 0.213 0.000 2.692 62 F HA 0.733 5.260 4.527 0.000 0.000 0.320 62 F C -1.348 174.624 175.800 0.285 0.000 1.123 62 F CA -1.919 56.204 58.000 0.206 0.000 0.961 62 F CB 0.514 39.606 39.000 0.154 0.000 1.383 62 F HN -0.278 nan 8.300 nan 0.000 0.483 63 L N 0.224 121.721 121.223 0.456 0.000 2.403 63 L HA 0.928 5.268 4.340 0.000 0.000 0.253 63 L C -1.257 175.835 176.870 0.370 0.000 1.045 63 L CA -1.240 53.787 54.840 0.312 0.000 0.845 63 L CB 1.802 43.999 42.059 0.229 0.000 1.447 63 L HN 0.851 nan 8.230 nan 0.000 0.411 64 F N -1.585 118.492 119.950 0.211 0.000 2.588 64 F HA 0.953 5.480 4.527 0.000 0.000 0.314 64 F C -0.810 175.052 175.800 0.103 0.000 1.069 64 F CA -1.413 56.680 58.000 0.155 0.000 0.931 64 F CB 1.301 40.391 39.000 0.150 0.000 1.260 64 F HN 0.706 nan 8.300 nan 0.000 0.465 65 c N 2.017 120.852 118.600 0.393 0.000 2.779 65 c HA 0.727 5.297 4.570 0.000 0.000 0.314 65 c C -0.461 173.778 174.090 0.247 0.000 1.231 65 c CA -0.600 55.880 56.329 0.251 0.000 1.652 65 c CB 1.524 44.115 42.510 0.134 0.000 2.198 65 c HN 0.983 nan 8.230 nan 0.000 0.483 66 N N -0.204 118.606 118.700 0.184 0.000 2.545 66 N HA 0.535 5.275 4.740 0.000 0.000 0.289 66 N C 0.887 176.444 175.510 0.078 0.000 1.279 66 N CA -0.897 52.229 53.050 0.126 0.000 0.824 66 N CB 0.740 39.306 38.487 0.133 0.000 1.395 66 N HN 0.715 nan 8.380 nan 0.000 0.526 67 I N -1.187 119.416 120.570 0.054 0.000 2.700 67 I HA -0.085 4.085 4.170 0.000 0.000 0.261 67 I C 0.844 176.982 176.117 0.036 0.000 1.219 67 I CA 1.138 62.461 61.300 0.038 0.000 1.463 67 I CB -0.581 37.435 38.000 0.026 0.000 1.092 67 I HN 0.440 nan 8.210 nan 0.000 0.452 68 N N 1.491 120.216 118.700 0.042 0.000 2.449 68 N HA -0.153 4.587 4.740 0.000 0.000 0.191 68 N C 0.130 175.661 175.510 0.035 0.000 1.161 68 N CA 0.292 53.364 53.050 0.036 0.000 0.863 68 N CB -0.907 37.603 38.487 0.039 0.000 0.980 68 N HN 0.459 nan 8.380 nan 0.000 0.458 69 N N -0.897 117.826 118.700 0.040 0.000 2.747 69 N HA -0.132 4.608 4.740 0.000 0.000 0.249 69 N C -1.330 174.200 175.510 0.033 0.000 1.107 69 N CA 0.568 53.639 53.050 0.034 0.000 0.707 69 N CB -1.472 37.029 38.487 0.024 0.000 1.054 69 N HN 0.171 nan 8.380 nan 0.000 0.555 70 V N 0.750 120.692 119.914 0.045 0.000 2.495 70 V HA 0.426 4.546 4.120 0.000 0.000 0.298 70 V C 0.540 176.658 176.094 0.041 0.000 1.031 70 V CA -0.609 61.712 62.300 0.036 0.000 0.871 70 V CB 2.242 34.089 31.823 0.040 0.000 0.988 70 V HN 0.232 nan 8.190 nan 0.000 0.432 71 c N 4.252 122.852 118.600 -0.001 0.000 2.435 71 c HA 0.586 5.157 4.570 0.000 0.000 0.333 71 c C 0.008 174.003 174.090 -0.158 0.000 1.202 71 c CA -0.948 55.352 56.329 -0.048 0.000 1.830 71 c CB 1.116 43.613 42.510 -0.022 0.000 2.326 71 c HN 0.847 nan 8.230 nan 0.000 0.507 72 N N 1.193 119.640 118.700 -0.422 0.000 2.296 72 N HA 0.487 5.227 4.740 0.000 0.000 0.294 72 N C -1.571 173.656 175.510 -0.471 0.000 1.033 72 N CA -0.285 52.455 53.050 -0.516 0.000 0.839 72 N CB 2.112 40.136 38.487 -0.771 0.000 1.395 72 N HN 0.671 nan 8.380 nan 0.000 0.479 73 F N 1.967 121.708 119.950 -0.348 0.000 2.467 73 F HA 0.497 5.024 4.527 0.000 0.000 0.336 73 F C 0.699 176.367 175.800 -0.220 0.000 1.123 73 F CA -0.549 57.293 58.000 -0.263 0.000 0.964 73 F CB 1.022 39.915 39.000 -0.177 0.000 1.136 73 F HN 0.703 nan 8.300 nan 0.000 0.447 74 A N 3.558 125.801 122.820 -0.962 0.000 2.799 74 A HA -0.229 4.091 4.320 0.000 0.000 0.287 74 A C 0.636 177.981 177.584 -0.397 0.000 1.484 74 A CA 1.259 52.821 52.037 -0.792 0.000 0.813 74 A CB -2.308 16.055 19.000 -1.062 0.000 1.009 74 A HN 0.769 nan 8.150 nan 0.000 0.545 75 S N -1.605 113.928 115.700 -0.278 0.000 2.624 75 S HA 0.454 4.924 4.470 0.000 0.000 0.246 75 S C 0.578 175.160 174.600 -0.029 0.000 1.072 75 S CA 0.337 58.449 58.200 -0.147 0.000 1.045 75 S CB 0.291 63.404 63.200 -0.144 0.000 0.851 75 S HN 0.786 nan 8.310 nan 0.000 0.480 76 R N 1.055 121.552 120.500 -0.005 0.000 2.917 76 R HA 0.365 4.705 4.340 0.000 0.000 0.092 76 R C -1.127 175.160 176.300 -0.022 0.000 0.538 76 R CA -0.397 55.738 56.100 0.058 0.000 0.340 76 R CB 0.275 30.706 30.300 0.217 0.000 0.324 76 R HN 0.156 nan 8.270 nan 0.000 0.318 77 N N 0.734 119.428 118.700 -0.010 0.000 2.664 77 N HA 0.189 4.929 4.740 0.000 0.000 0.287 77 N C -1.755 173.681 175.510 -0.123 0.000 1.869 77 N CA -0.201 52.781 53.050 -0.113 0.000 0.832 77 N CB 0.820 39.248 38.487 -0.099 0.000 1.293 77 N HN 0.223 nan 8.380 nan 0.000 0.498 78 D N 0.136 120.502 120.400 -0.058 0.000 2.387 78 D HA 0.326 4.966 4.640 0.000 0.000 0.255 78 D C -0.531 175.780 176.300 0.018 0.000 1.081 78 D CA 0.345 54.417 54.000 0.120 0.000 0.994 78 D CB 1.020 41.997 40.800 0.295 0.000 1.127 78 D HN 0.101 nan 8.370 nan 0.000 0.513 79 Y N -0.839 119.565 120.300 0.174 0.000 2.602 79 Y HA 0.501 5.051 4.550 0.000 0.000 0.342 79 Y C 0.205 176.125 175.900 0.032 0.000 1.029 79 Y CA -1.054 57.047 58.100 0.001 0.000 1.080 79 Y CB 1.718 40.117 38.460 -0.101 0.000 1.284 79 Y HN 0.227 nan 8.280 nan 0.000 0.485 80 S N -0.137 115.533 115.700 -0.049 0.000 2.540 80 S HA 0.757 5.227 4.470 0.000 0.000 0.275 80 S C -1.958 172.421 174.600 -0.368 0.000 1.123 80 S CA -0.886 57.273 58.200 -0.069 0.000 0.907 80 S CB 1.028 64.314 63.200 0.142 0.000 1.081 80 S HN 0.506 nan 8.310 nan 0.000 0.476 81 Y N 0.534 120.577 120.300 -0.429 0.000 2.376 81 Y HA 0.692 5.242 4.550 0.000 0.000 0.340 81 Y C -0.966 174.729 175.900 -0.342 0.000 0.965 81 Y CA -0.599 57.328 58.100 -0.289 0.000 1.078 81 Y CB 1.523 39.595 38.460 -0.646 0.000 1.193 81 Y HN 0.777 nan 8.280 nan 0.000 0.452 82 W N 3.127 124.572 121.300 0.241 0.000 2.844 82 W HA 0.643 5.303 4.660 0.000 0.000 0.340 82 W C -1.096 175.574 176.519 0.252 0.000 1.093 82 W CA -0.948 56.545 57.345 0.247 0.000 1.212 82 W CB 1.026 30.668 29.460 0.302 0.000 1.422 82 W HN 0.230 nan 8.180 nan 0.000 0.515 83 L N 2.935 124.405 121.223 0.411 0.000 2.461 83 L HA 0.237 4.577 4.340 0.000 0.000 0.272 83 L C 0.881 177.940 176.870 0.315 0.000 1.197 83 L CA 0.318 55.333 54.840 0.291 0.000 0.836 83 L CB 0.432 42.575 42.059 0.139 0.000 1.105 83 L HN 0.628 nan 8.230 nan 0.000 0.477 84 S N 0.327 116.185 115.700 0.262 0.000 2.739 84 S HA 0.691 5.161 4.470 0.000 0.000 0.306 84 S C -0.181 174.524 174.600 0.174 0.000 1.115 84 S CA -0.589 57.759 58.200 0.247 0.000 0.985 84 S CB 1.922 65.313 63.200 0.319 0.000 1.133 84 S HN 0.673 nan 8.310 nan 0.000 0.541 85 T N -2.426 112.213 114.554 0.142 0.000 2.880 85 T HA 0.547 4.897 4.350 0.000 0.000 0.279 85 T C -2.248 172.470 174.700 0.030 0.000 0.990 85 T CA -1.777 60.355 62.100 0.052 0.000 0.938 85 T CB 0.005 68.863 68.868 -0.016 0.000 1.206 85 T HN 0.359 nan 8.240 nan 0.000 0.573 86 P HA 0.130 nan 4.420 nan 0.000 0.234 86 P C 0.142 177.388 177.300 -0.091 0.000 1.167 86 P CA 0.349 63.417 63.100 -0.054 0.000 0.763 86 P CB -0.062 31.603 31.700 -0.059 0.000 0.835 87 E N 1.974 122.078 120.200 -0.161 0.000 2.558 87 E HA 0.001 4.351 4.350 0.000 0.000 0.255 87 E C -1.894 174.638 176.600 -0.115 0.000 0.968 87 E CA -1.428 54.786 56.400 -0.309 0.000 0.939 87 E CB -0.182 29.021 29.700 -0.829 0.000 0.921 87 E HN 0.212 nan 8.360 nan 0.000 0.477 88 P HA 0.137 nan 4.420 nan 0.000 0.281 88 P C -0.495 176.949 177.300 0.240 0.000 1.264 88 P CA -0.520 62.603 63.100 0.037 0.000 0.824 88 P CB 0.734 32.416 31.700 -0.030 0.000 1.092 89 M N 1.057 120.767 119.600 0.185 0.000 2.249 89 M HA 0.182 4.663 4.480 0.000 0.000 0.340 89 M C -1.808 174.577 176.300 0.143 0.000 1.166 89 M CA -1.065 54.361 55.300 0.209 0.000 1.115 89 M CB -0.723 31.929 32.600 0.087 0.000 1.606 89 M HN 0.252 nan 8.290 nan 0.000 0.448 90 P HA 0.072 nan 4.420 nan 0.000 0.271 90 P C 0.638 177.964 177.300 0.044 0.000 1.244 90 P CA -0.059 63.096 63.100 0.091 0.000 0.793 90 P CB 0.463 32.213 31.700 0.083 0.000 0.984 91 M N 0.354 119.971 119.600 0.028 0.000 2.082 91 M HA -0.208 4.272 4.480 0.000 0.000 0.258 91 M C 2.007 178.312 176.300 0.009 0.000 1.069 91 M CA 2.654 57.962 55.300 0.013 0.000 1.102 91 M CB -1.440 31.165 32.600 0.009 0.000 1.336 91 M HN 0.450 nan 8.290 nan 0.000 0.404 92 S N 0.431 116.137 115.700 0.010 0.000 2.402 92 S HA -0.162 4.308 4.470 0.000 0.000 0.233 92 S C 1.407 176.006 174.600 -0.002 0.000 1.030 92 S CA 1.520 59.722 58.200 0.004 0.000 1.003 92 S CB -0.597 62.605 63.200 0.004 0.000 0.813 92 S HN 0.656 nan 8.310 nan 0.000 0.477 93 M N -0.898 118.701 119.600 -0.002 0.000 2.939 93 M HA -0.177 4.303 4.480 0.000 0.000 0.202 93 M C 0.316 176.592 176.300 -0.039 0.000 0.592 93 M CA 0.487 55.776 55.300 -0.018 0.000 0.749 93 M CB -2.458 30.131 32.600 -0.018 0.000 2.692 93 M HN 0.591 nan 8.290 nan 0.000 0.382 94 A N 0.081 122.884 122.820 -0.029 0.000 2.286 94 A HA 0.756 5.076 4.320 0.000 0.000 0.286 94 A C -2.185 175.366 177.584 -0.056 0.000 1.097 94 A CA -1.171 50.846 52.037 -0.033 0.000 0.821 94 A CB 0.148 19.139 19.000 -0.015 0.000 1.076 94 A HN 0.083 nan 8.150 nan 0.000 0.490 95 P HA 0.164 nan 4.420 nan 0.000 0.264 95 P C -0.831 176.422 177.300 -0.078 0.000 1.183 95 P CA 0.432 63.501 63.100 -0.052 0.000 0.763 95 P CB 0.173 31.888 31.700 0.025 0.000 0.807 96 I N 2.337 122.816 120.570 -0.152 0.000 2.440 96 I HA 0.378 4.548 4.170 0.000 0.000 0.294 96 I C 0.985 177.038 176.117 -0.107 0.000 0.995 96 I CA 0.424 61.626 61.300 -0.163 0.000 1.306 96 I CB 1.010 38.790 38.000 -0.366 0.000 1.407 96 I HN 0.352 nan 8.210 nan 0.000 0.501 97 T N 1.380 115.897 114.554 -0.061 0.000 2.901 97 T HA 0.797 5.147 4.350 0.000 0.000 0.293 97 T C 0.384 175.068 174.700 -0.026 0.000 1.084 97 T CA -0.301 61.776 62.100 -0.038 0.000 1.008 97 T CB 1.381 70.233 68.868 -0.025 0.000 1.170 97 T HN 1.164 nan 8.240 nan 0.000 0.509 98 G N 1.695 110.484 108.800 -0.018 0.000 2.614 98 G HA2 -0.368 3.592 3.960 0.000 0.000 0.303 98 G HA3 -0.368 3.592 3.960 0.000 0.000 0.303 98 G C 0.775 175.664 174.900 -0.019 0.000 1.270 98 G CA 1.092 46.185 45.100 -0.012 0.000 0.988 98 G HN 1.166 nan 8.290 nan 0.000 0.551 99 E N 0.870 121.061 120.200 -0.016 0.000 2.209 99 E HA -0.098 4.252 4.350 0.000 0.000 0.196 99 E C 2.244 178.838 176.600 -0.009 0.000 0.993 99 E CA 1.876 58.263 56.400 -0.021 0.000 0.819 99 E CB -0.357 29.336 29.700 -0.012 0.000 0.745 99 E HN 0.457 nan 8.360 nan 0.000 0.477 100 N N -0.053 118.654 118.700 0.012 0.000 2.520 100 N HA -0.090 4.650 4.740 0.000 0.000 0.185 100 N C 1.526 177.114 175.510 0.130 0.000 1.068 100 N CA 0.797 53.887 53.050 0.066 0.000 0.911 100 N CB -0.026 38.500 38.487 0.065 0.000 0.961 100 N HN 0.370 nan 8.380 nan 0.000 0.446 101 I N 0.569 121.150 120.570 0.019 0.000 2.500 101 I HA -0.129 4.041 4.170 0.000 0.000 0.252 101 I C 2.568 178.662 176.117 -0.039 0.000 1.142 101 I CA 0.338 61.623 61.300 -0.025 0.000 1.451 101 I CB -0.116 37.790 38.000 -0.156 0.000 1.093 101 I HN 0.039 nan 8.210 nan 0.000 0.430 102 R N 1.517 121.940 120.500 -0.129 0.000 2.113 102 R HA -0.205 4.135 4.340 0.000 0.000 0.244 102 R C -0.558 175.687 176.300 -0.092 0.000 1.142 102 R CA 2.182 58.174 56.100 -0.179 0.000 0.953 102 R CB -1.272 28.958 30.300 -0.116 0.000 0.860 102 R HN 0.230 nan 8.270 nan 0.000 0.438 103 P HA -0.110 nan 4.420 nan 0.000 0.225 103 P C 0.341 177.485 177.300 -0.258 0.000 1.148 103 P CA 1.197 64.195 63.100 -0.170 0.000 0.779 103 P CB -0.019 31.528 31.700 -0.254 0.000 0.780 104 F N -1.450 118.444 119.950 -0.093 0.000 2.698 104 F HA 0.091 4.618 4.527 0.000 0.000 0.295 104 F C 1.212 176.980 175.800 -0.052 0.000 1.124 104 F CA 0.094 58.062 58.000 -0.052 0.000 1.426 104 F CB -0.061 38.900 39.000 -0.067 0.000 1.120 104 F HN -0.218 nan 8.300 nan 0.000 0.583 105 I N 0.255 120.839 120.570 0.024 0.000 2.342 105 I HA 0.104 4.274 4.170 0.000 0.000 0.291 105 I C 0.711 176.909 176.117 0.134 0.000 1.010 105 I CA -0.519 60.790 61.300 0.015 0.000 1.308 105 I CB 0.797 38.595 38.000 -0.337 0.000 1.400 105 I HN -0.157 nan 8.210 nan 0.000 0.488 106 S N 7.033 122.865 115.700 0.221 0.000 2.576 106 S HA 0.299 4.769 4.470 0.000 0.000 0.276 106 S C 0.246 174.996 174.600 0.250 0.000 1.339 106 S CA -0.437 57.892 58.200 0.216 0.000 1.039 106 S CB 0.546 63.891 63.200 0.243 0.000 0.902 106 S HN 0.438 nan 8.310 nan 0.000 0.516 107 R N 1.337 121.922 120.500 0.142 0.000 2.674 107 R HA 0.642 4.982 4.340 0.000 0.000 0.266 107 R C -0.207 176.163 176.300 0.117 0.000 1.016 107 R CA -0.506 55.626 56.100 0.054 0.000 1.062 107 R CB 0.757 31.019 30.300 -0.063 0.000 1.142 107 R HN 0.893 nan 8.270 nan 0.000 0.517 108 c N -1.904 116.753 118.600 0.096 0.000 3.236 108 c HA 0.962 5.532 4.570 0.000 0.000 0.312 108 c C -0.636 173.501 174.090 0.077 0.000 1.374 108 c CA -1.230 55.114 56.329 0.025 0.000 1.455 108 c CB 1.490 43.978 42.510 -0.037 0.000 1.834 108 c HN 0.821 nan 8.230 nan 0.000 0.460 109 A N 0.543 123.337 122.820 -0.043 0.000 2.398 109 A HA 0.756 5.076 4.320 0.000 0.000 0.301 109 A C -1.159 176.312 177.584 -0.187 0.000 1.041 109 A CA -0.385 51.598 52.037 -0.089 0.000 0.711 109 A CB 1.225 20.208 19.000 -0.029 0.000 1.240 109 A HN 1.315 nan 8.150 nan 0.000 0.420 110 V N 1.792 121.505 119.914 -0.334 0.000 2.370 110 V HA 0.378 4.498 4.120 0.000 0.000 0.279 110 V C -0.243 175.703 176.094 -0.247 0.000 1.029 110 V CA -0.319 61.775 62.300 -0.343 0.000 0.870 110 V CB 0.632 32.052 31.823 -0.671 0.000 0.984 110 V HN 0.993 nan 8.190 nan 0.000 0.451 111 c N 4.018 122.555 118.600 -0.105 0.000 2.456 111 c HA 0.573 5.143 4.570 0.000 0.000 0.325 111 c C 0.172 174.259 174.090 -0.006 0.000 1.217 111 c CA -0.998 55.304 56.329 -0.044 0.000 1.687 111 c CB 1.191 43.718 42.510 0.028 0.000 2.270 111 c HN 0.907 nan 8.230 nan 0.000 0.499 112 E N 1.161 121.361 120.200 0.000 0.000 2.216 112 E HA 0.639 4.989 4.350 0.000 0.000 0.279 112 E C -0.605 176.031 176.600 0.060 0.000 0.997 112 E CA -0.144 56.274 56.400 0.030 0.000 0.817 112 E CB 1.173 30.879 29.700 0.011 0.000 1.096 112 E HN 0.882 nan 8.360 nan 0.000 0.393 113 A N 4.716 127.600 122.820 0.106 0.000 2.380 113 A HA 0.524 4.844 4.320 0.000 0.000 0.315 113 A C -2.280 175.399 177.584 0.159 0.000 1.101 113 A CA -1.515 50.585 52.037 0.105 0.000 0.771 113 A CB 1.316 20.368 19.000 0.088 0.000 1.287 113 A HN 0.550 nan 8.150 nan 0.000 0.436 114 P HA 0.025 nan 4.420 nan 0.000 0.215 114 P C 0.578 178.051 177.300 0.290 0.000 1.157 114 P CA 2.160 65.347 63.100 0.146 0.000 0.863 114 P CB 0.300 32.032 31.700 0.055 0.000 0.787 115 A N -2.191 120.662 122.820 0.054 0.000 2.470 115 A HA 0.627 4.947 4.320 0.000 0.000 0.271 115 A C -0.077 177.005 177.584 -0.836 0.000 1.269 115 A CA -0.511 51.346 52.037 -0.300 0.000 0.828 115 A CB 0.076 18.859 19.000 -0.362 0.000 1.374 115 A HN -0.201 nan 8.150 nan 0.000 0.454 116 M N 0.553 119.377 119.600 -1.293 0.000 2.252 116 M HA 0.238 4.718 4.480 0.000 0.000 0.321 116 M C -0.666 175.469 176.300 -0.276 0.000 1.070 116 M CA 0.664 55.426 55.300 -0.896 0.000 1.143 116 M CB 0.327 32.625 32.600 -0.503 0.000 1.498 116 M HN 0.364 nan 8.290 nan 0.000 0.445 117 V N 4.761 124.658 119.914 -0.028 0.000 2.709 117 V HA 0.634 4.754 4.120 0.000 0.000 0.308 117 V C -0.156 175.997 176.094 0.098 0.000 1.062 117 V CA -0.772 61.584 62.300 0.093 0.000 0.901 117 V CB 1.962 33.791 31.823 0.009 0.000 1.003 117 V HN 0.998 nan 8.190 nan 0.000 0.425 118 M N 3.352 122.979 119.600 0.045 0.000 2.779 118 M HA 1.038 5.518 4.480 0.000 0.000 0.277 118 M C -1.160 175.016 176.300 -0.207 0.000 1.284 118 M CA -0.775 54.459 55.300 -0.110 0.000 0.801 118 M CB 2.410 34.853 32.600 -0.263 0.000 1.712 118 M HN 0.630 nan 8.290 nan 0.000 0.453 119 A N 1.095 123.791 122.820 -0.207 0.000 2.374 119 A HA 0.868 5.188 4.320 0.000 0.000 0.317 119 A C -0.798 176.578 177.584 -0.346 0.000 1.094 119 A CA -0.649 51.222 52.037 -0.277 0.000 0.765 119 A CB 1.655 20.539 19.000 -0.194 0.000 1.268 119 A HN 1.368 nan 8.150 nan 0.000 0.438 120 V N -0.242 119.410 119.914 -0.436 0.000 2.735 120 V HA 0.720 4.840 4.120 0.000 0.000 0.310 120 V C -0.831 174.971 176.094 -0.487 0.000 1.061 120 V CA -0.729 61.355 62.300 -0.360 0.000 0.913 120 V CB 1.721 33.386 31.823 -0.263 0.000 1.005 120 V HN 0.888 nan 8.190 nan 0.000 0.428 121 H N 2.600 121.648 119.070 -0.037 0.000 2.538 121 H HA 0.444 5.000 4.556 0.000 0.000 0.353 121 H C 0.689 176.012 175.328 -0.009 0.000 1.109 121 H CA 0.138 56.186 56.048 0.001 0.000 1.192 121 H CB 2.444 32.224 29.762 0.031 0.000 1.555 121 H HN 0.898 nan 8.280 nan 0.000 0.518 122 S N 1.650 117.408 115.700 0.096 0.000 2.439 122 S HA -0.095 4.375 4.470 0.000 0.000 0.224 122 S C 0.688 175.321 174.600 0.054 0.000 1.029 122 S CA 0.312 58.539 58.200 0.046 0.000 0.946 122 S CB 0.170 63.378 63.200 0.014 0.000 0.797 122 S HN 0.753 nan 8.310 nan 0.000 0.504 123 Q N 1.026 120.876 119.800 0.083 0.000 2.503 123 Q HA -0.151 4.189 4.340 0.000 0.000 0.267 123 Q C 0.021 176.041 176.000 0.033 0.000 1.030 123 Q CA 0.988 56.829 55.803 0.063 0.000 1.041 123 Q CB -2.524 26.241 28.738 0.045 0.000 1.406 123 Q HN 0.926 nan 8.270 nan 0.000 0.524 124 T N -3.705 110.863 114.554 0.024 0.000 2.754 124 T HA 0.659 5.009 4.350 0.000 0.000 0.296 124 T C 0.764 175.457 174.700 -0.012 0.000 1.205 124 T CA -0.448 61.649 62.100 -0.006 0.000 1.009 124 T CB 0.925 69.785 68.868 -0.013 0.000 1.368 124 T HN 0.332 nan 8.240 nan 0.000 0.509 125 I N -1.684 118.866 120.570 -0.034 0.000 3.564 125 I HA 0.231 4.401 4.170 0.000 0.000 0.294 125 I C 0.090 176.181 176.117 -0.042 0.000 1.289 125 I CA -0.206 61.071 61.300 -0.040 0.000 1.325 125 I CB -0.243 37.727 38.000 -0.050 0.000 1.039 125 I HN 0.302 nan 8.210 nan 0.000 0.474 126 Q N 1.788 121.567 119.800 -0.034 0.000 2.227 126 Q HA 0.421 4.761 4.340 0.000 0.000 0.245 126 Q C -0.145 175.831 176.000 -0.040 0.000 0.926 126 Q CA -0.821 54.962 55.803 -0.034 0.000 0.895 126 Q CB 2.234 30.957 28.738 -0.026 0.000 1.230 126 Q HN 0.189 nan 8.270 nan 0.000 0.450 127 I N 4.428 124.971 120.570 -0.044 0.000 2.452 127 I HA 0.107 4.277 4.170 0.000 0.000 0.287 127 I C -1.855 174.237 176.117 -0.042 0.000 1.079 127 I CA -2.126 59.145 61.300 -0.049 0.000 1.387 127 I CB -0.045 37.928 38.000 -0.044 0.000 1.404 127 I HN 0.236 nan 8.210 nan 0.000 0.522 128 P HA 0.107 nan 4.420 nan 0.000 0.276 128 P C -0.637 176.623 177.300 -0.066 0.000 1.230 128 P CA -0.498 62.568 63.100 -0.055 0.000 0.776 128 P CB 0.862 32.522 31.700 -0.068 0.000 0.888 129 Q N 1.401 121.166 119.800 -0.057 0.000 2.299 129 Q HA 0.198 4.538 4.340 0.000 0.000 0.246 129 Q C 0.087 176.043 176.000 -0.074 0.000 0.935 129 Q CA -0.231 55.541 55.803 -0.051 0.000 0.887 129 Q CB 0.599 29.317 28.738 -0.032 0.000 1.223 129 Q HN 0.495 nan 8.270 nan 0.000 0.439 130 c N 3.551 122.117 118.600 -0.057 0.000 2.662 130 c HA 0.188 4.758 4.570 0.000 0.000 0.420 130 c C -1.560 172.496 174.090 -0.057 0.000 1.314 130 c CA -0.718 55.572 56.329 -0.065 0.000 1.963 130 c CB -0.692 41.830 42.510 0.019 0.000 2.686 130 c HN 0.619 nan 8.230 nan 0.000 0.609 131 P HA 0.087 nan 4.420 nan 0.000 0.269 131 P C -0.168 177.194 177.300 0.102 0.000 1.217 131 P CA 0.185 63.204 63.100 -0.135 0.000 0.783 131 P CB 0.213 31.632 31.700 -0.468 0.000 0.898 132 T N 1.593 116.210 114.554 0.104 0.000 2.871 132 T HA 0.299 4.649 4.350 0.000 0.000 0.296 132 T C 1.355 176.206 174.700 0.250 0.000 0.998 132 T CA 1.412 63.592 62.100 0.134 0.000 1.162 132 T CB -0.521 68.395 68.868 0.081 0.000 0.947 132 T HN 0.835 nan 8.240 nan 0.000 0.536 133 G N 2.134 111.031 108.800 0.162 0.000 2.176 133 G HA2 -0.200 3.761 3.960 0.000 0.000 0.253 133 G HA3 -0.200 3.761 3.960 0.000 0.000 0.253 133 G C -0.248 174.639 174.900 -0.022 0.000 0.979 133 G CA -0.455 44.682 45.100 0.063 0.000 0.641 133 G HN 0.643 nan 8.290 nan 0.000 0.530 134 W N 0.242 121.509 121.300 -0.056 0.000 2.706 134 W HA 0.793 5.453 4.660 0.000 0.000 0.346 134 W C 0.337 176.818 176.519 -0.063 0.000 1.071 134 W CA -0.449 56.854 57.345 -0.070 0.000 1.206 134 W CB 1.924 31.332 29.460 -0.086 0.000 1.413 134 W HN 0.273 nan 8.180 nan 0.000 0.542 135 S N 0.910 116.696 115.700 0.143 0.000 2.566 135 S HA 0.577 5.047 4.470 0.000 0.000 0.298 135 S C -0.447 174.185 174.600 0.053 0.000 1.083 135 S CA -0.569 57.671 58.200 0.068 0.000 0.978 135 S CB 1.307 64.518 63.200 0.018 0.000 1.073 135 S HN 0.368 nan 8.310 nan 0.000 0.491 136 S N 2.650 118.367 115.700 0.028 0.000 2.549 136 S HA 0.399 4.869 4.470 0.000 0.000 0.279 136 S C 0.760 175.364 174.600 0.008 0.000 1.321 136 S CA -0.486 57.717 58.200 0.005 0.000 1.054 136 S CB -0.080 63.129 63.200 0.015 0.000 0.899 136 S HN 0.673 nan 8.310 nan 0.000 0.497 137 L N 2.770 123.967 121.223 -0.043 0.000 2.515 137 L HA 0.456 4.796 4.340 0.000 0.000 0.202 137 L C -0.163 176.838 176.870 0.219 0.000 1.056 137 L CA -0.153 54.697 54.840 0.017 0.000 0.847 137 L CB 0.240 42.194 42.059 -0.175 0.000 1.131 137 L HN 0.872 nan 8.230 nan 0.000 0.484 138 W N 0.567 121.894 121.300 0.044 0.000 3.064 138 W HA 0.535 5.195 4.660 0.000 0.000 0.328 138 W C -1.758 174.781 176.519 0.035 0.000 1.210 138 W CA -1.780 55.592 57.345 0.046 0.000 1.178 138 W CB -0.153 29.346 29.460 0.065 0.000 1.416 138 W HN -0.026 nan 8.180 nan 0.000 0.568 139 I N 0.821 121.625 120.570 0.391 0.000 2.910 139 I HA 1.110 5.280 4.170 0.000 0.000 0.310 139 I C 0.235 176.541 176.117 0.315 0.000 1.043 139 I CA -0.694 60.744 61.300 0.231 0.000 1.053 139 I CB 1.933 39.984 38.000 0.085 0.000 1.242 139 I HN 1.079 nan 8.210 nan 0.000 0.452 140 G N 1.731 110.633 108.800 0.169 0.000 2.510 140 G HA2 0.458 4.418 3.960 0.000 0.000 0.277 140 G HA3 0.458 4.418 3.960 0.000 0.000 0.277 140 G C -2.254 172.644 174.900 -0.003 0.000 1.223 140 G CA -0.641 44.586 45.100 0.212 0.000 0.887 140 G HN 0.581 nan 8.290 nan 0.000 0.485 141 Y N 0.351 120.890 120.300 0.398 0.000 2.446 141 Y HA 0.591 5.141 4.550 0.000 0.000 0.345 141 Y C 0.525 176.832 175.900 0.679 0.000 0.984 141 Y CA -0.771 57.616 58.100 0.478 0.000 1.058 141 Y CB 2.479 41.209 38.460 0.452 0.000 1.220 141 Y HN 0.307 nan 8.280 nan 0.000 0.455 142 S N 3.542 119.710 115.700 0.779 0.000 2.503 142 S HA 0.091 4.561 4.470 0.000 0.000 0.317 142 S C -0.843 174.173 174.600 0.693 0.000 1.162 142 S CA -0.143 58.456 58.200 0.665 0.000 1.124 142 S CB -0.859 62.593 63.200 0.421 0.000 1.207 142 S HN 0.406 nan 8.310 nan 0.000 0.538 143 F N 4.488 124.577 119.950 0.232 0.000 2.385 143 F HA 0.453 4.980 4.527 0.000 0.000 0.360 143 F C 0.575 176.277 175.800 -0.163 0.000 1.122 143 F CA -0.860 56.953 58.000 -0.312 0.000 1.090 143 F CB 0.966 39.711 39.000 -0.427 0.000 1.150 143 F HN 0.293 nan 8.300 nan 0.000 0.472 144 V N 7.184 126.824 119.914 -0.456 0.000 2.908 144 V HA 0.303 4.423 4.120 0.000 0.000 0.240 144 V C 0.254 175.997 176.094 -0.585 0.000 1.117 144 V CA 1.206 63.255 62.300 -0.419 0.000 1.133 144 V CB 0.352 32.045 31.823 -0.216 0.000 0.857 144 V HN 0.768 nan 8.190 nan 0.000 0.478 145 M N 0.153 119.390 119.600 -0.605 0.000 3.008 145 M HA 0.493 4.973 4.480 0.000 0.000 0.271 145 M C -1.727 174.403 176.300 -0.283 0.000 1.265 145 M CA -0.543 54.390 55.300 -0.613 0.000 0.817 145 M CB 1.744 33.987 32.600 -0.595 0.000 1.638 145 M HN 0.405 nan 8.290 nan 0.000 0.479 146 H N -1.104 117.847 119.070 -0.199 0.000 3.003 146 H HA 0.782 5.339 4.556 0.000 0.000 0.327 146 H C -1.815 173.490 175.328 -0.037 0.000 1.353 146 H CA -0.264 55.847 56.048 0.104 0.000 1.142 146 H CB 1.681 31.388 29.762 -0.091 0.000 1.864 146 H HN 1.018 nan 8.280 nan 0.000 0.529 147 T N -1.648 113.110 114.554 0.339 0.000 2.868 147 T HA 0.617 4.967 4.350 0.000 0.000 0.306 147 T C -0.385 174.489 174.700 0.291 0.000 1.224 147 T CA -0.251 61.938 62.100 0.149 0.000 1.012 147 T CB 2.599 71.554 68.868 0.145 0.000 1.221 147 T HN 0.728 nan 8.240 nan 0.000 0.499 148 S N -0.209 115.590 115.700 0.165 0.000 4.151 148 S HA 0.743 5.213 4.470 0.000 0.000 0.220 148 S C -0.165 174.489 174.600 0.090 0.000 1.151 148 S CA 0.066 58.405 58.200 0.232 0.000 1.347 148 S CB -0.134 63.338 63.200 0.454 0.000 1.781 148 S HN 1.540 nan 8.310 nan 0.000 0.681 149 A N 0.538 123.412 122.820 0.090 0.000 2.567 149 A HA 0.440 4.760 4.320 0.000 0.000 0.240 149 A C 1.420 178.975 177.584 -0.048 0.000 1.053 149 A CA 0.961 52.987 52.037 -0.019 0.000 0.755 149 A CB -1.493 17.417 19.000 -0.151 0.000 0.978 149 A HN 2.111 nan 8.150 nan 0.000 0.507 150 G N 1.178 109.964 108.800 -0.023 0.000 2.187 150 G HA2 0.069 4.029 3.960 0.000 0.000 0.261 150 G HA3 0.069 4.029 3.960 0.000 0.000 0.261 150 G C 1.159 176.041 174.900 -0.031 0.000 1.000 150 G CA 1.273 46.361 45.100 -0.020 0.000 0.718 150 G HN 2.721 nan 8.290 nan 0.000 0.519 151 A N -2.239 120.560 122.820 -0.035 0.000 2.816 151 A HA -0.161 4.159 4.320 0.000 0.000 0.270 151 A C 0.852 178.397 177.584 -0.066 0.000 1.413 151 A CA 2.390 54.405 52.037 -0.038 0.000 0.866 151 A CB -1.215 17.769 19.000 -0.026 0.000 1.032 151 A HN 1.027 nan 8.150 nan 0.000 0.642 152 E N -0.764 119.390 120.200 -0.076 0.000 2.314 152 E HA 0.685 5.035 4.350 0.000 0.000 0.262 152 E C 0.820 177.289 176.600 -0.220 0.000 1.093 152 E CA 0.543 56.870 56.400 -0.122 0.000 0.908 152 E CB 1.271 30.927 29.700 -0.073 0.000 1.091 152 E HN 1.303 nan 8.360 nan 0.000 0.425 153 G N -0.469 108.083 108.800 -0.413 0.000 2.392 153 G HA2 0.436 4.396 3.960 0.000 0.000 0.260 153 G HA3 0.436 4.396 3.960 0.000 0.000 0.260 153 G C -1.031 173.299 174.900 -0.951 0.000 1.226 153 G CA 0.130 44.701 45.100 -0.882 0.000 0.913 153 G HN 0.760 nan 8.290 nan 0.000 0.483 154 S N -2.323 112.636 115.700 -1.235 0.000 2.703 154 S HA 0.930 5.400 4.470 0.000 0.000 0.273 154 S C -0.160 173.810 174.600 -1.051 0.000 1.178 154 S CA 0.391 58.061 58.200 -0.883 0.000 0.838 154 S CB 1.328 64.157 63.200 -0.619 0.000 1.178 154 S HN 2.460 nan 8.310 nan 0.000 0.494 155 G N -0.516 107.915 108.800 -0.615 0.000 2.749 155 G HA2 0.628 4.588 3.960 0.000 0.000 0.300 155 G HA3 0.628 4.588 3.960 0.000 0.000 0.300 155 G C -2.157 172.546 174.900 -0.328 0.000 1.352 155 G CA -0.696 44.080 45.100 -0.540 0.000 0.789 155 G HN 0.611 nan 8.290 nan 0.000 0.509 156 Q N -0.521 119.092 119.800 -0.310 0.000 2.301 156 Q HA 0.679 5.019 4.340 0.000 0.000 0.267 156 Q C -0.135 175.791 176.000 -0.123 0.000 1.035 156 Q CA -0.864 54.838 55.803 -0.169 0.000 0.856 156 Q CB 2.062 30.723 28.738 -0.127 0.000 1.337 156 Q HN 0.837 nan 8.270 nan 0.000 0.450 157 A N 2.183 124.971 122.820 -0.053 0.000 2.409 157 A HA 0.274 4.594 4.320 0.000 0.000 0.262 157 A C 0.896 178.486 177.584 0.010 0.000 1.113 157 A CA -0.310 51.708 52.037 -0.032 0.000 0.790 157 A CB 0.026 19.023 19.000 -0.006 0.000 1.046 157 A HN 0.837 nan 8.150 nan 0.000 0.496 158 L N 1.785 123.006 121.223 -0.003 0.000 2.549 158 L HA -0.129 4.211 4.340 0.000 0.000 0.229 158 L C 2.211 179.191 176.870 0.184 0.000 1.158 158 L CA 1.225 56.102 54.840 0.061 0.000 0.842 158 L CB -0.172 41.859 42.059 -0.047 0.000 0.952 158 L HN 0.852 nan 8.230 nan 0.000 0.452 159 A N -1.658 121.208 122.820 0.077 0.000 2.390 159 A HA 0.121 4.441 4.320 0.000 0.000 0.232 159 A C 1.026 178.618 177.584 0.014 0.000 1.233 159 A CA -0.030 52.021 52.037 0.022 0.000 0.907 159 A CB 0.172 19.160 19.000 -0.020 0.000 0.967 159 A HN 0.220 nan 8.150 nan 0.000 0.512 160 S N -0.006 115.731 115.700 0.061 0.000 2.585 160 S HA 0.432 4.902 4.470 0.000 0.000 0.277 160 S C -1.881 172.778 174.600 0.099 0.000 1.241 160 S CA -1.336 56.907 58.200 0.071 0.000 1.041 160 S CB 1.131 64.380 63.200 0.082 0.000 0.987 160 S HN 0.045 nan 8.310 nan 0.000 0.512 161 P HA 0.033 nan 4.420 nan 0.000 0.221 161 P C 1.344 178.832 177.300 0.313 0.000 1.145 161 P CA 0.938 64.118 63.100 0.134 0.000 0.795 161 P CB -0.161 31.603 31.700 0.107 0.000 0.775 162 G N -0.067 108.898 108.800 0.276 0.000 2.509 162 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 162 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 162 G C 1.347 176.432 174.900 0.308 0.000 1.124 162 G CA 0.874 46.157 45.100 0.305 0.000 0.776 162 G HN 0.415 nan 8.290 nan 0.000 0.547 163 S N -1.884 113.983 115.700 0.279 0.000 2.631 163 S HA 0.184 4.654 4.470 0.000 0.000 0.217 163 S C 0.527 175.416 174.600 0.482 0.000 0.958 163 S CA -0.274 58.111 58.200 0.307 0.000 0.920 163 S CB -0.246 63.111 63.200 0.260 0.000 0.776 163 S HN 0.163 nan 8.310 nan 0.000 0.517 164 c N 2.514 121.393 118.600 0.465 0.000 2.647 164 c HA 0.555 5.125 4.570 0.000 0.000 0.273 164 c C -0.290 174.147 174.090 0.579 0.000 1.088 164 c CA -1.103 55.529 56.329 0.505 0.000 1.529 164 c CB -1.252 41.465 42.510 0.345 0.000 1.810 164 c HN 0.635 nan 8.230 nan 0.000 0.422 165 L N 4.877 126.430 121.223 0.550 0.000 2.331 165 L HA 0.304 4.644 4.340 0.000 0.000 0.278 165 L C 1.386 178.532 176.870 0.459 0.000 1.106 165 L CA 0.138 55.239 54.840 0.434 0.000 0.824 165 L CB 1.054 43.310 42.059 0.327 0.000 1.142 165 L HN 0.649 nan 8.230 nan 0.000 0.443 166 E N 1.522 121.888 120.200 0.277 0.000 2.204 166 E HA -0.089 4.261 4.350 0.000 0.000 0.194 166 E C -0.250 176.553 176.600 0.337 0.000 0.989 166 E CA 0.897 57.449 56.400 0.252 0.000 0.824 166 E CB 0.224 29.928 29.700 0.006 0.000 0.756 166 E HN 0.584 nan 8.360 nan 0.000 0.477 167 E N 0.436 120.791 120.200 0.259 0.000 2.191 167 E HA 0.191 4.541 4.350 0.000 0.000 0.263 167 E C -1.209 175.421 176.600 0.049 0.000 0.881 167 E CA -0.630 55.870 56.400 0.166 0.000 0.757 167 E CB 1.425 31.168 29.700 0.072 0.000 1.147 167 E HN -0.025 nan 8.360 nan 0.000 0.414 168 F N 3.934 123.626 119.950 -0.430 0.000 2.471 168 F HA 0.258 4.785 4.527 0.000 0.000 0.353 168 F C -0.251 175.319 175.800 -0.383 0.000 1.113 168 F CA 0.035 57.616 58.000 -0.699 0.000 1.262 168 F CB 0.493 38.638 39.000 -1.424 0.000 1.146 168 F HN 0.261 nan 8.300 nan 0.000 0.578 169 R N 3.678 123.393 120.500 -1.308 0.000 2.548 169 R HA 0.140 4.480 4.340 0.000 0.000 0.280 169 R C 0.469 176.231 176.300 -0.898 0.000 1.061 169 R CA 0.063 55.682 56.100 -0.802 0.000 0.915 169 R CB 1.502 31.628 30.300 -0.289 0.000 1.210 169 R HN 0.801 nan 8.270 nan 0.000 0.442 170 S N 0.629 115.977 115.700 -0.587 0.000 2.423 170 S HA -0.023 4.447 4.470 0.000 0.000 0.231 170 S C 0.951 175.507 174.600 -0.074 0.000 1.014 170 S CA 0.849 58.899 58.200 -0.249 0.000 0.965 170 S CB 0.236 63.384 63.200 -0.087 0.000 0.785 170 S HN 0.622 nan 8.310 nan 0.000 0.495 171 A N 2.357 125.105 122.820 -0.120 0.000 2.978 171 A HA 0.597 4.917 4.320 0.000 0.000 0.341 171 A C -1.700 175.886 177.584 0.004 0.000 1.105 171 A CA -1.379 50.618 52.037 -0.067 0.000 0.819 171 A CB 0.861 19.770 19.000 -0.152 0.000 1.080 171 A HN 0.316 nan 8.150 nan 0.000 0.476 172 P HA 0.063 nan 4.420 nan 0.000 0.236 172 P C -0.107 177.338 177.300 0.242 0.000 1.177 172 P CA 0.702 63.845 63.100 0.072 0.000 0.773 172 P CB -0.278 31.353 31.700 -0.115 0.000 0.878 173 F N -1.333 118.732 119.950 0.192 0.000 2.613 173 F HA 0.709 5.236 4.527 0.000 0.000 0.314 173 F C -0.975 174.920 175.800 0.158 0.000 1.075 173 F CA -2.203 55.910 58.000 0.189 0.000 0.945 173 F CB 0.926 40.020 39.000 0.155 0.000 1.310 173 F HN -0.322 nan 8.300 nan 0.000 0.467 174 I N 1.226 121.904 120.570 0.180 0.000 2.646 174 I HA 0.404 4.574 4.170 0.000 0.000 0.299 174 I C -1.112 175.077 176.117 0.120 0.000 1.036 174 I CA -0.699 60.474 61.300 -0.212 0.000 1.074 174 I CB 2.013 39.781 38.000 -0.388 0.000 1.258 174 I HN 0.947 nan 8.210 nan 0.000 0.430 175 E N 6.352 126.549 120.200 -0.006 0.000 2.156 175 E HA 0.420 4.770 4.350 0.000 0.000 0.279 175 E C -1.686 174.697 176.600 -0.363 0.000 0.965 175 E CA -0.579 55.721 56.400 -0.166 0.000 0.789 175 E CB 1.216 30.979 29.700 0.104 0.000 1.098 175 E HN 0.653 nan 8.360 nan 0.000 0.397 176 c N 3.238 121.532 118.600 -0.510 0.000 2.667 176 c HA 0.612 5.182 4.570 0.000 0.000 0.323 176 c C -0.784 172.875 174.090 -0.719 0.000 1.214 176 c CA -0.693 55.328 56.329 -0.512 0.000 1.721 176 c CB 0.837 43.292 42.510 -0.092 0.000 2.275 176 c HN 0.877 nan 8.230 nan 0.000 0.491 177 H N -0.962 118.028 119.070 -0.134 0.000 2.797 177 H HA 0.467 5.023 4.556 0.000 0.000 0.372 177 H C 1.039 176.224 175.328 -0.238 0.000 1.168 177 H CA -0.070 55.834 56.048 -0.240 0.000 1.163 177 H CB 1.001 30.591 29.762 -0.286 0.000 1.778 177 H HN 0.750 nan 8.280 nan 0.000 0.551 178 G N 0.508 109.208 108.800 -0.166 0.000 2.450 178 G HA2 -0.287 3.673 3.960 0.000 0.000 0.220 178 G HA3 -0.287 3.673 3.960 0.000 0.000 0.220 178 G C 1.385 176.150 174.900 -0.225 0.000 1.130 178 G CA 0.847 45.783 45.100 -0.273 0.000 0.760 178 G HN 0.726 nan 8.290 nan 0.000 0.557 179 R N 0.109 120.520 120.500 -0.147 0.000 2.328 179 R HA 0.227 4.567 4.340 0.000 0.000 0.207 179 R C 1.610 177.860 176.300 -0.084 0.000 1.056 179 R CA 1.024 57.052 56.100 -0.119 0.000 1.016 179 R CB -0.357 29.879 30.300 -0.107 0.000 0.872 179 R HN 0.532 nan 8.270 nan 0.000 0.471 180 G N 0.632 109.387 108.800 -0.075 0.000 2.176 180 G HA2 -0.281 3.679 3.960 0.000 0.000 0.232 180 G HA3 -0.281 3.679 3.960 0.000 0.000 0.232 180 G C 0.194 175.082 174.900 -0.020 0.000 0.986 180 G CA 0.232 45.299 45.100 -0.055 0.000 0.643 180 G HN 0.611 nan 8.290 nan 0.000 0.522 181 T N -1.932 112.639 114.554 0.027 0.000 2.944 181 T HA 0.723 5.074 4.350 0.000 0.000 0.284 181 T C 0.059 174.766 174.700 0.012 0.000 1.010 181 T CA -0.189 61.946 62.100 0.058 0.000 1.025 181 T CB 2.749 71.706 68.868 0.148 0.000 1.079 181 T HN 0.801 nan 8.240 nan 0.000 0.516 182 c N 1.673 120.238 118.600 -0.059 0.000 3.086 182 c HA 0.935 5.505 4.570 0.000 0.000 0.311 182 c C -0.395 173.586 174.090 -0.182 0.000 1.260 182 c CA -0.662 55.567 56.329 -0.167 0.000 1.426 182 c CB 1.751 44.126 42.510 -0.225 0.000 1.826 182 c HN 1.152 nan 8.230 nan 0.000 0.474 183 N N -0.682 117.904 118.700 -0.189 0.000 3.348 183 N HA 0.370 5.110 4.740 0.000 0.000 0.233 183 N C -2.149 173.129 175.510 -0.386 0.000 1.440 183 N CA -0.568 52.291 53.050 -0.319 0.000 0.887 183 N CB 0.649 38.930 38.487 -0.343 0.000 1.410 183 N HN 0.616 nan 8.380 nan 0.000 0.502 184 Y N 0.618 120.717 120.300 -0.334 0.000 2.352 184 Y HA 0.505 5.055 4.550 0.000 0.000 0.326 184 Y C -0.427 175.201 175.900 -0.453 0.000 1.166 184 Y CA 0.077 58.050 58.100 -0.212 0.000 1.182 184 Y CB 0.997 39.376 38.460 -0.135 0.000 1.216 184 Y HN 0.337 nan 8.280 nan 0.000 0.474 185 Y N -0.461 119.957 120.300 0.197 0.000 2.499 185 Y HA 0.468 5.018 4.550 0.000 0.000 0.347 185 Y C 0.822 176.805 175.900 0.138 0.000 0.987 185 Y CA -0.950 57.243 58.100 0.156 0.000 1.044 185 Y CB 1.960 40.518 38.460 0.163 0.000 1.245 185 Y HN 0.694 nan 8.280 nan 0.000 0.461 186 A N 1.503 124.466 122.820 0.238 0.000 2.024 186 A HA -0.231 4.089 4.320 0.000 0.000 0.220 186 A C 1.519 179.214 177.584 0.185 0.000 1.164 186 A CA 2.096 54.243 52.037 0.183 0.000 0.643 186 A CB -0.627 18.461 19.000 0.147 0.000 0.806 186 A HN 0.799 nan 8.150 nan 0.000 0.451 187 N N 0.114 118.891 118.700 0.129 0.000 2.313 187 N HA 0.303 5.043 4.740 0.000 0.000 0.207 187 N C 0.085 175.528 175.510 -0.111 0.000 1.141 187 N CA 0.556 53.535 53.050 -0.118 0.000 0.830 187 N CB -0.371 38.041 38.487 -0.126 0.000 1.008 187 N HN 0.295 nan 8.380 nan 0.000 0.481 188 A N 1.001 123.924 122.820 0.172 0.000 2.376 188 A HA 0.336 4.656 4.320 0.000 0.000 0.298 188 A C -0.850 177.001 177.584 0.445 0.000 1.271 188 A CA -0.510 51.703 52.037 0.293 0.000 0.926 188 A CB -0.324 18.760 19.000 0.140 0.000 1.141 188 A HN 0.399 nan 8.150 nan 0.000 0.539 189 Y N 1.909 122.408 120.300 0.331 0.000 2.360 189 Y HA 0.443 4.993 4.550 0.000 0.000 0.337 189 Y C 0.788 176.875 175.900 0.312 0.000 1.039 189 Y CA -0.844 57.359 58.100 0.171 0.000 1.109 189 Y CB 2.175 40.639 38.460 0.007 0.000 1.201 189 Y HN 0.754 nan 8.280 nan 0.000 0.458 190 S N 2.758 118.647 115.700 0.316 0.000 2.473 190 S HA 0.631 5.101 4.470 0.000 0.000 0.307 190 S C -1.240 173.425 174.600 0.108 0.000 1.094 190 S CA -0.709 57.759 58.200 0.447 0.000 1.070 190 S CB 0.701 64.248 63.200 0.577 0.000 1.019 190 S HN 0.404 nan 8.310 nan 0.000 0.480 191 F N 1.903 121.914 119.950 0.101 0.000 2.436 191 F HA 0.680 5.207 4.527 0.000 0.000 0.340 191 F C -0.519 175.215 175.800 -0.109 0.000 1.113 191 F CA -0.654 57.383 58.000 0.062 0.000 1.022 191 F CB 1.170 40.156 39.000 -0.023 0.000 1.128 191 F HN 0.629 nan 8.300 nan 0.000 0.466 192 W N 3.370 124.883 121.300 0.354 0.000 2.864 192 W HA 0.656 5.317 4.660 0.000 0.000 0.343 192 W C -1.084 175.561 176.519 0.210 0.000 1.109 192 W CA -0.971 56.571 57.345 0.328 0.000 1.192 192 W CB 0.898 30.597 29.460 0.398 0.000 1.426 192 W HN 0.185 nan 8.180 nan 0.000 0.529 193 L N 3.007 124.455 121.223 0.374 0.000 2.453 193 L HA 0.389 4.729 4.340 0.000 0.000 0.272 193 L C 0.765 177.780 176.870 0.240 0.000 1.182 193 L CA -0.287 54.678 54.840 0.209 0.000 0.858 193 L CB 0.112 42.226 42.059 0.092 0.000 1.120 193 L HN 0.627 nan 8.230 nan 0.000 0.474 194 A N 2.327 125.251 122.820 0.173 0.000 2.264 194 A HA 0.561 4.881 4.320 0.000 0.000 0.304 194 A C 0.182 177.828 177.584 0.103 0.000 1.100 194 A CA -0.455 51.676 52.037 0.157 0.000 0.839 194 A CB 0.696 19.783 19.000 0.146 0.000 1.121 194 A HN 0.717 nan 8.150 nan 0.000 0.496 195 T N -0.038 114.559 114.554 0.072 0.000 2.832 195 T HA 0.568 4.918 4.350 0.000 0.000 0.296 195 T C -0.200 174.504 174.700 0.008 0.000 0.968 195 T CA -0.276 61.832 62.100 0.013 0.000 1.107 195 T CB 0.163 68.993 68.868 -0.064 0.000 0.916 195 T HN 0.331 nan 8.240 nan 0.000 0.517 196 I N 2.393 122.966 120.570 0.005 0.000 2.447 196 I HA 0.360 4.530 4.170 0.000 0.000 0.287 196 I C 0.124 176.238 176.117 -0.004 0.000 1.023 196 I CA -0.907 60.394 61.300 0.001 0.000 1.083 196 I CB 1.771 39.770 38.000 -0.003 0.000 1.245 196 I HN 0.700 nan 8.210 nan 0.000 0.434 197 E N 5.092 125.289 120.200 -0.004 0.000 2.331 197 E HA 0.297 4.647 4.350 0.000 0.000 0.272 197 E C 0.978 177.587 176.600 0.015 0.000 1.036 197 E CA -0.373 56.027 56.400 -0.000 0.000 0.864 197 E CB 1.593 31.292 29.700 -0.003 0.000 1.035 197 E HN 0.410 nan 8.360 nan 0.000 0.408 198 R N 0.828 121.340 120.500 0.021 0.000 2.103 198 R HA -0.180 4.160 4.340 0.000 0.000 0.242 198 R C 2.195 178.529 176.300 0.057 0.000 1.142 198 R CA 2.026 58.150 56.100 0.040 0.000 0.960 198 R CB -0.217 30.104 30.300 0.034 0.000 0.858 198 R HN 0.544 nan 8.270 nan 0.000 0.439 199 S N 0.522 116.248 115.700 0.043 0.000 2.447 199 S HA -0.067 4.403 4.470 0.000 0.000 0.233 199 S C 1.353 175.989 174.600 0.060 0.000 1.006 199 S CA 0.821 59.050 58.200 0.050 0.000 0.957 199 S CB 0.071 63.291 63.200 0.033 0.000 0.773 199 S HN 0.218 nan 8.310 nan 0.000 0.507 200 E N 0.950 121.177 120.200 0.044 0.000 2.474 200 E HA 0.246 4.596 4.350 0.000 0.000 0.194 200 E C 1.676 178.286 176.600 0.017 0.000 1.041 200 E CA 0.028 56.449 56.400 0.034 0.000 0.874 200 E CB -0.437 29.274 29.700 0.018 0.000 0.914 200 E HN 0.596 nan 8.360 nan 0.000 0.498 201 M N -0.309 119.309 119.600 0.031 0.000 2.088 201 M HA -0.175 4.305 4.480 0.000 0.000 0.256 201 M C 0.552 176.691 176.300 -0.267 0.000 1.071 201 M CA 1.686 56.943 55.300 -0.073 0.000 1.097 201 M CB -0.248 32.387 32.600 0.058 0.000 1.315 201 M HN 0.002 nan 8.290 nan 0.000 0.406 202 F N 0.430 120.384 119.950 0.007 0.000 2.942 202 F HA 0.306 4.833 4.527 0.000 0.000 0.324 202 F C 0.036 175.840 175.800 0.007 0.000 1.265 202 F CA -0.350 57.654 58.000 0.006 0.000 1.255 202 F CB 0.120 39.122 39.000 0.004 0.000 1.048 202 F HN -0.234 nan 8.300 nan 0.000 0.512 203 K N 0.603 121.047 120.400 0.074 0.000 2.385 203 K HA 0.303 4.623 4.320 0.000 0.000 0.248 203 K C -0.382 176.229 176.600 0.019 0.000 0.955 203 K CA -1.042 55.279 56.287 0.057 0.000 0.816 203 K CB 2.319 34.849 32.500 0.051 0.000 1.250 203 K HN 0.052 nan 8.250 nan 0.000 0.434 204 K N 2.630 123.044 120.400 0.023 0.000 2.484 204 K HA 0.078 4.398 4.320 0.000 0.000 0.280 204 K C -2.067 174.539 176.600 0.009 0.000 1.013 204 K CA -0.819 55.475 56.287 0.012 0.000 1.029 204 K CB 0.086 32.596 32.500 0.016 0.000 0.902 204 K HN 0.166 nan 8.250 nan 0.000 0.481 205 P HA 0.003 nan 4.420 nan 0.000 0.267 205 P C -1.107 176.203 177.300 0.016 0.000 1.200 205 P CA -0.038 63.068 63.100 0.009 0.000 0.772 205 P CB 0.652 32.356 31.700 0.007 0.000 0.855 206 T N 3.915 118.484 114.554 0.026 0.000 2.738 206 T HA 0.326 4.676 4.350 0.000 0.000 0.298 206 T C -2.033 172.675 174.700 0.014 0.000 0.962 206 T CA -1.042 61.072 62.100 0.024 0.000 0.972 206 T CB -0.217 68.674 68.868 0.037 0.000 0.928 206 T HN 0.298 nan 8.240 nan 0.000 0.474 207 P HA 0.285 nan 4.420 nan 0.000 0.266 207 P C -0.665 176.608 177.300 -0.044 0.000 1.195 207 P CA -0.143 62.946 63.100 -0.017 0.000 0.768 207 P CB 0.500 32.193 31.700 -0.012 0.000 0.838 208 S N 0.939 116.588 115.700 -0.085 0.000 2.614 208 S HA 0.460 4.930 4.470 0.000 0.000 0.275 208 S C -1.039 173.470 174.600 -0.151 0.000 1.161 208 S CA -0.562 57.548 58.200 -0.150 0.000 0.969 208 S CB 0.793 63.806 63.200 -0.312 0.000 1.059 208 S HN 0.303 nan 8.310 nan 0.000 0.482 209 T N 5.646 120.128 114.554 -0.119 0.000 2.756 209 T HA 0.502 4.852 4.350 0.000 0.000 0.290 209 T C -0.559 174.076 174.700 -0.108 0.000 0.985 209 T CA -0.300 61.742 62.100 -0.098 0.000 0.955 209 T CB 0.249 69.080 68.868 -0.061 0.000 0.930 209 T HN 0.516 nan 8.240 nan 0.000 0.451 210 L N 3.749 124.902 121.223 -0.117 0.000 2.309 210 L HA 0.586 4.926 4.340 0.000 0.000 0.282 210 L C 0.394 177.223 176.870 -0.069 0.000 1.036 210 L CA -0.839 53.938 54.840 -0.105 0.000 0.806 210 L CB 1.285 43.263 42.059 -0.135 0.000 1.220 210 L HN 0.364 nan 8.230 nan 0.000 0.429 211 K N 1.416 121.783 120.400 -0.055 0.000 2.258 211 K HA 0.731 5.051 4.320 0.000 0.000 0.236 211 K C -0.333 176.244 176.600 -0.038 0.000 1.008 211 K CA -0.991 55.272 56.287 -0.040 0.000 0.869 211 K CB 1.638 34.118 32.500 -0.033 0.000 1.171 211 K HN 0.641 nan 8.250 nan 0.000 0.447 212 A N 0.461 123.263 122.820 -0.030 0.000 2.598 212 A HA 0.268 4.588 4.320 0.000 0.000 0.239 212 A C 1.171 178.735 177.584 -0.034 0.000 1.032 212 A CA 1.393 53.414 52.037 -0.028 0.000 0.760 212 A CB -1.200 17.785 19.000 -0.025 0.000 0.946 212 A HN 0.948 nan 8.150 nan 0.000 0.512 213 G N 1.152 109.928 108.800 -0.040 0.000 2.176 213 G HA2 -0.260 3.700 3.960 0.000 0.000 0.253 213 G HA3 -0.260 3.700 3.960 0.000 0.000 0.253 213 G C 0.443 175.311 174.900 -0.053 0.000 0.979 213 G CA 0.962 46.036 45.100 -0.043 0.000 0.641 213 G HN 1.276 nan 8.290 nan 0.000 0.530 214 E N -0.558 119.603 120.200 -0.065 0.000 2.702 214 E HA 0.319 4.669 4.350 0.000 0.000 0.225 214 E C 2.166 178.707 176.600 -0.098 0.000 0.942 214 E CA 0.020 56.383 56.400 -0.062 0.000 1.210 214 E CB 0.041 29.719 29.700 -0.037 0.000 1.143 214 E HN 0.377 nan 8.360 nan 0.000 0.544 215 L N 0.602 121.730 121.223 -0.157 0.000 1.989 215 L HA -0.140 4.200 4.340 0.000 0.000 0.211 215 L C 2.118 178.727 176.870 -0.435 0.000 1.071 215 L CA 1.517 56.200 54.840 -0.263 0.000 0.749 215 L CB -0.446 41.462 42.059 -0.252 0.000 0.890 215 L HN 0.088 nan 8.230 nan 0.000 0.431 216 R N -0.102 120.064 120.500 -0.557 0.000 2.357 216 R HA -0.073 4.267 4.340 0.000 0.000 0.202 216 R C 2.152 178.340 176.300 -0.187 0.000 1.047 216 R CA 1.106 56.897 56.100 -0.514 0.000 1.034 216 R CB -0.619 29.410 30.300 -0.452 0.000 0.875 216 R HN 0.547 nan 8.270 nan 0.000 0.473 217 T N -2.783 111.717 114.554 -0.090 0.000 2.833 217 T HA -0.154 4.196 4.350 0.000 0.000 0.269 217 T C 1.048 175.712 174.700 -0.061 0.000 1.054 217 T CA 1.212 63.305 62.100 -0.012 0.000 1.135 217 T CB -0.136 68.799 68.868 0.113 0.000 0.869 217 T HN 0.315 nan 8.240 nan 0.000 0.466 218 H N -0.185 118.825 119.070 -0.101 0.000 2.528 218 H HA 0.558 5.114 4.556 0.000 0.000 0.282 218 H C -0.445 174.866 175.328 -0.028 0.000 1.097 218 H CA -0.612 55.405 56.048 -0.051 0.000 1.121 218 H CB 0.355 30.095 29.762 -0.036 0.000 1.590 218 H HN 0.217 nan 8.280 nan 0.000 0.553 219 V N 1.138 121.060 119.914 0.014 0.000 2.370 219 V HA 0.164 4.284 4.120 0.000 0.000 0.279 219 V C 0.634 176.813 176.094 0.141 0.000 1.029 219 V CA -0.797 61.546 62.300 0.071 0.000 0.870 219 V CB 1.491 33.253 31.823 -0.103 0.000 0.984 219 V HN 0.355 nan 8.190 nan 0.000 0.451 220 S N 6.012 121.828 115.700 0.193 0.000 2.563 220 S HA 0.229 4.699 4.470 0.000 0.000 0.284 220 S C 0.211 174.924 174.600 0.189 0.000 1.331 220 S CA -0.312 57.990 58.200 0.170 0.000 1.047 220 S CB 0.223 63.537 63.200 0.189 0.000 0.859 220 S HN 0.627 nan 8.310 nan 0.000 0.514 221 R N 1.573 122.125 120.500 0.086 0.000 2.674 221 R HA 0.680 5.020 4.340 0.000 0.000 0.266 221 R C -0.081 176.259 176.300 0.067 0.000 1.016 221 R CA -0.598 55.498 56.100 -0.008 0.000 1.062 221 R CB 0.425 30.656 30.300 -0.115 0.000 1.142 221 R HN 0.899 nan 8.270 nan 0.000 0.517 222 c N -1.251 117.359 118.600 0.017 0.000 3.291 222 c HA 0.734 5.304 4.570 0.000 0.000 0.316 222 c C -0.926 173.118 174.090 -0.078 0.000 1.391 222 c CA -0.890 55.402 56.329 -0.061 0.000 1.394 222 c CB 1.925 44.388 42.510 -0.078 0.000 1.744 222 c HN 0.813 nan 8.230 nan 0.000 0.461 223 Q N 0.579 120.279 119.800 -0.166 0.000 2.315 223 Q HA 0.687 5.028 4.340 0.000 0.000 0.273 223 Q C -1.877 173.958 176.000 -0.275 0.000 1.053 223 Q CA -0.432 55.277 55.803 -0.157 0.000 0.817 223 Q CB 2.432 31.097 28.738 -0.122 0.000 1.326 223 Q HN 0.796 nan 8.270 nan 0.000 0.423 224 V N 3.099 122.760 119.914 -0.421 0.000 2.439 224 V HA 0.504 4.624 4.120 0.000 0.000 0.282 224 V C -0.432 175.433 176.094 -0.382 0.000 1.039 224 V CA -0.349 61.611 62.300 -0.567 0.000 0.913 224 V CB 1.078 32.153 31.823 -1.248 0.000 0.983 224 V HN 0.877 nan 8.190 nan 0.000 0.460 225 c N 5.543 124.012 118.600 -0.218 0.000 2.707 225 c HA 0.718 5.288 4.570 0.000 0.000 0.313 225 c C -0.051 174.158 174.090 0.198 0.000 1.209 225 c CA -0.893 55.432 56.329 -0.006 0.000 1.635 225 c CB 1.573 44.110 42.510 0.045 0.000 2.206 225 c HN 0.926 nan 8.230 nan 0.000 0.485 226 M N 2.028 121.747 119.600 0.198 0.000 2.321 226 M HA 0.543 5.024 4.480 0.000 0.000 0.315 226 M C -0.260 175.929 176.300 -0.186 0.000 1.052 226 M CA -0.389 54.947 55.300 0.061 0.000 0.936 226 M CB 1.090 33.664 32.600 -0.043 0.000 1.639 226 M HN 0.781 nan 8.290 nan 0.000 0.433 227 R N 3.802 123.802 120.500 -0.834 0.000 2.484 227 R HA 0.141 4.481 4.340 0.000 0.000 0.293 227 R C -0.856 175.063 176.300 -0.636 0.000 1.023 227 R CA 0.571 55.834 56.100 -1.396 0.000 1.037 227 R CB 0.207 29.563 30.300 -1.572 0.000 0.951 227 R HN 0.660 nan 8.270 nan 0.000 0.418 228 R N 3.930 124.140 120.500 -0.484 0.000 2.401 228 R HA 0.128 4.468 4.340 0.000 0.000 0.299 228 R C -0.192 175.983 176.300 -0.209 0.000 1.064 228 R CA 0.813 56.761 56.100 -0.253 0.000 1.000 228 R CB 0.461 30.665 30.300 -0.160 0.000 0.973 228 R HN 0.947 nan 8.270 nan 0.000 0.438 229 T N 0.000 114.471 114.554 -0.138 0.000 3.816 229 T HA 0.000 4.350 4.350 0.000 0.000 0.228 229 T CA 0.000 62.049 62.100 -0.084 0.000 1.349 229 T CB 0.000 68.828 68.868 -0.067 0.000 0.612 229 T HN 0.000 nan 8.240 nan 0.000 0.658