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 3dc5_1_C DATA FIRST_RESID 0 DATA SEQUENCE MKHTLPDLPF DYADLEPVIS HEIMQLHHQK HHATYVNNLN QIEEKLHEAV DATA SEQUENCE SKGNLKEAIA LQPALKFNGG GHINHSIFWT NLAKDGGEPS KELMDTIKRD DATA SEQUENCE FGSLDNLQKR LSDITIAVQG SGWGWLGYCK KDKILKIATC ANQDPLEGMV DATA SEQUENCE PLFGIDVWEH AYYLQYKNVR PDYVHAIWKI ANWKNISERF ANARQ 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.164 176.300 -0.226 0.000 1.140 0 M CA 0.000 55.214 55.300 -0.143 0.000 0.988 0 M CB 0.000 32.539 32.600 -0.101 0.000 1.302 1 K N 1.431 121.734 120.400 -0.161 0.000 2.412 1 K HA 0.170 4.481 4.320 -0.015 0.000 0.281 1 K C -0.893 175.598 176.600 -0.182 0.000 1.027 1 K CA -0.117 56.081 56.287 -0.147 0.000 0.989 1 K CB 0.340 32.799 32.500 -0.068 0.000 0.935 1 K HN 0.623 nan 8.250 nan 0.000 0.475 2 H N 2.019 121.071 119.070 -0.030 0.000 2.732 2 H HA 0.053 4.603 4.556 -0.011 0.000 0.351 2 H C 0.183 175.456 175.328 -0.092 0.000 1.090 2 H CA 0.364 56.382 56.048 -0.049 0.000 1.431 2 H CB 1.119 30.790 29.762 -0.151 0.000 1.447 2 H HN 0.683 nan 8.280 nan 0.000 0.582 3 T N 0.097 114.691 114.554 0.066 0.000 2.907 3 T HA 0.308 4.649 4.350 -0.015 0.000 0.292 3 T C -0.163 174.540 174.700 0.005 0.000 1.043 3 T CA -1.145 60.958 62.100 0.006 0.000 1.003 3 T CB 1.784 70.664 68.868 0.020 0.000 1.084 3 T HN 0.262 nan 8.240 nan 0.000 0.483 4 L N 4.567 125.738 121.223 -0.087 0.000 2.500 4 L HA 0.361 4.692 4.340 -0.015 0.000 0.272 4 L C -1.982 174.899 176.870 0.018 0.000 1.149 4 L CA -1.274 53.469 54.840 -0.162 0.000 0.897 4 L CB -0.171 41.721 42.059 -0.277 0.000 1.178 4 L HN 0.537 nan 8.230 nan 0.000 0.473 5 P HA 0.133 nan 4.420 nan 0.000 0.275 5 P C -0.967 176.458 177.300 0.208 0.000 1.227 5 P CA -0.493 62.725 63.100 0.196 0.000 0.781 5 P CB 0.673 32.544 31.700 0.285 0.000 0.906 6 D N 1.481 121.925 120.400 0.073 0.000 2.472 6 D HA 0.072 4.704 4.640 -0.015 0.000 0.237 6 D C 0.682 176.833 176.300 -0.249 0.000 1.141 6 D CA 0.246 54.199 54.000 -0.079 0.000 0.875 6 D CB 0.320 41.059 40.800 -0.103 0.000 1.192 6 D HN 0.255 nan 8.370 nan 0.000 0.450 7 L N 3.563 124.396 121.223 -0.651 0.000 2.461 7 L HA 0.087 4.418 4.340 -0.015 0.000 0.272 7 L C -1.072 175.409 176.870 -0.650 0.000 1.197 7 L CA -1.204 53.107 54.840 -0.881 0.000 0.836 7 L CB 0.161 41.390 42.059 -1.384 0.000 1.105 7 L HN 0.327 nan 8.230 nan 0.000 0.477 8 P HA 0.071 nan 4.420 nan 0.000 0.255 8 P C -0.771 176.454 177.300 -0.126 0.000 1.301 8 P CA 0.478 63.437 63.100 -0.236 0.000 0.817 8 P CB -0.125 31.578 31.700 0.005 0.000 1.259 9 F N -3.336 116.521 119.950 -0.155 0.000 2.779 9 F HA 0.571 5.088 4.527 -0.016 0.000 0.316 9 F C -0.773 174.874 175.800 -0.254 0.000 1.164 9 F CA -1.624 56.285 58.000 -0.150 0.000 0.924 9 F CB 0.273 39.217 39.000 -0.093 0.000 1.348 9 F HN -0.432 nan 8.300 nan 0.000 0.467 10 D N 0.220 120.656 120.400 0.060 0.000 2.329 10 D HA 0.118 4.749 4.640 -0.015 0.000 0.246 10 D C 0.656 176.984 176.300 0.047 0.000 1.111 10 D CA -0.035 53.903 54.000 -0.103 0.000 0.941 10 D CB 0.690 41.467 40.800 -0.037 0.000 1.169 10 D HN 0.572 nan 8.370 nan 0.000 0.441 11 Y N 0.731 121.079 120.300 0.079 0.000 2.256 11 Y HA -0.127 4.414 4.550 -0.015 0.000 0.288 11 Y C 2.206 178.220 175.900 0.189 0.000 1.155 11 Y CA 1.155 59.329 58.100 0.124 0.000 1.203 11 Y CB -0.448 38.068 38.460 0.093 0.000 0.980 11 Y HN 0.457 nan 8.280 nan 0.000 0.530 12 A N -0.887 122.096 122.820 0.272 0.000 2.275 12 A HA 0.036 4.348 4.320 -0.015 0.000 0.212 12 A C 1.347 179.005 177.584 0.124 0.000 1.201 12 A CA 0.515 52.672 52.037 0.200 0.000 0.843 12 A CB -0.320 18.730 19.000 0.084 0.000 0.873 12 A HN 0.203 nan 8.150 nan 0.000 0.492 13 D N 0.109 120.577 120.400 0.113 0.000 2.310 13 D HA -0.055 4.576 4.640 -0.015 0.000 0.212 13 D C 1.334 177.584 176.300 -0.083 0.000 0.965 13 D CA 0.898 54.905 54.000 0.011 0.000 0.879 13 D CB 0.025 40.837 40.800 0.021 0.000 0.921 13 D HN 0.499 nan 8.370 nan 0.000 0.510 14 L N 0.286 121.472 121.223 -0.062 0.000 2.640 14 L HA 0.177 4.509 4.340 -0.015 0.000 0.230 14 L C 0.575 177.461 176.870 0.027 0.000 1.123 14 L CA -0.096 54.695 54.840 -0.081 0.000 0.900 14 L CB 0.202 42.197 42.059 -0.106 0.000 1.146 14 L HN -0.163 nan 8.230 nan 0.000 0.484 15 E N 2.322 122.560 120.200 0.063 0.000 2.415 15 E HA 0.012 4.353 4.350 -0.015 0.000 0.262 15 E C -1.420 175.213 176.600 0.054 0.000 1.038 15 E CA -1.072 55.376 56.400 0.080 0.000 0.921 15 E CB 0.669 30.428 29.700 0.098 0.000 0.950 15 E HN 0.036 nan 8.360 nan 0.000 0.438 16 P HA 0.056 nan 4.420 nan 0.000 0.261 16 P C 0.781 178.142 177.300 0.102 0.000 1.352 16 P CA 0.186 63.326 63.100 0.067 0.000 0.891 16 P CB 0.357 32.085 31.700 0.047 0.000 1.383 17 V N -0.004 119.989 119.914 0.131 0.000 2.407 17 V HA -0.002 4.109 4.120 -0.015 0.000 0.245 17 V C 1.409 177.702 176.094 0.332 0.000 1.041 17 V CA 1.309 63.740 62.300 0.218 0.000 1.040 17 V CB -0.314 31.598 31.823 0.148 0.000 0.671 17 V HN 0.060 nan 8.190 nan 0.000 0.455 18 I N 0.044 120.766 120.570 0.253 0.000 2.534 18 I HA 0.311 4.472 4.170 -0.015 0.000 0.288 18 I C 0.015 176.257 176.117 0.209 0.000 1.077 18 I CA -0.394 61.090 61.300 0.306 0.000 1.051 18 I CB 2.223 40.433 38.000 0.350 0.000 1.234 18 I HN 0.129 nan 8.210 nan 0.000 0.425 19 S N 4.211 120.007 115.700 0.161 0.000 2.593 19 S HA 0.087 4.548 4.470 -0.015 0.000 0.269 19 S C 1.399 176.067 174.600 0.113 0.000 1.334 19 S CA -0.244 58.012 58.200 0.094 0.000 1.015 19 S CB 0.596 63.786 63.200 -0.017 0.000 0.912 19 S HN 0.835 nan 8.310 nan 0.000 0.541 20 H N 0.620 119.756 119.070 0.110 0.000 2.421 20 H HA -0.110 4.438 4.556 -0.014 0.000 0.298 20 H C 1.627 176.999 175.328 0.073 0.000 1.087 20 H CA 1.770 57.893 56.048 0.124 0.000 1.330 20 H CB -0.445 29.386 29.762 0.116 0.000 1.388 20 H HN 0.877 nan 8.280 nan 0.000 0.526 21 E N 1.038 120.913 120.200 -0.541 0.000 2.077 21 E HA -0.098 4.243 4.350 -0.015 0.000 0.193 21 E C 2.503 179.051 176.600 -0.087 0.000 0.989 21 E CA 1.062 57.277 56.400 -0.309 0.000 0.800 21 E CB 0.045 29.561 29.700 -0.307 0.000 0.746 21 E HN 0.513 nan 8.360 nan 0.000 0.452 22 I N 0.563 121.124 120.570 -0.016 0.000 2.127 22 I HA -0.313 3.848 4.170 -0.015 0.000 0.241 22 I C 2.492 178.724 176.117 0.191 0.000 1.075 22 I CA 0.879 62.234 61.300 0.092 0.000 1.334 22 I CB -0.285 37.796 38.000 0.134 0.000 1.040 22 I HN 0.277 nan 8.210 nan 0.000 0.405 23 M N -0.069 119.662 119.600 0.218 0.000 2.108 23 M HA -0.269 4.202 4.480 -0.015 0.000 0.261 23 M C 2.280 178.617 176.300 0.062 0.000 1.066 23 M CA 1.764 57.233 55.300 0.281 0.000 1.107 23 M CB -1.341 31.490 32.600 0.386 0.000 1.356 23 M HN 0.331 nan 8.290 nan 0.000 0.406 24 Q N 0.186 119.857 119.800 -0.216 0.000 2.046 24 Q HA -0.112 4.219 4.340 -0.015 0.000 0.200 24 Q C 2.148 178.011 176.000 -0.228 0.000 0.975 24 Q CA 1.221 56.643 55.803 -0.635 0.000 0.836 24 Q CB 0.009 28.409 28.738 -0.562 0.000 0.896 24 Q HN 0.465 nan 8.270 nan 0.000 0.428 25 L N -0.633 120.561 121.223 -0.049 0.000 2.046 25 L HA -0.207 4.125 4.340 -0.015 0.000 0.208 25 L C 2.519 179.533 176.870 0.240 0.000 1.077 25 L CA 1.566 56.437 54.840 0.051 0.000 0.747 25 L CB -0.576 41.533 42.059 0.084 0.000 0.896 25 L HN 0.428 nan 8.230 nan 0.000 0.432 26 H N -1.604 117.587 119.070 0.201 0.000 2.353 26 H HA -0.250 4.296 4.556 -0.017 0.000 0.300 26 H C 2.353 177.924 175.328 0.405 0.000 1.090 26 H CA 1.802 58.046 56.048 0.326 0.000 1.327 26 H CB 0.337 30.379 29.762 0.466 0.000 1.383 26 H HN 0.375 nan 8.280 nan 0.000 0.508 27 H N -0.160 119.029 119.070 0.199 0.000 2.329 27 H HA 0.028 4.575 4.556 -0.015 0.000 0.306 27 H C 2.274 177.644 175.328 0.070 0.000 1.062 27 H CA 1.375 57.471 56.048 0.080 0.000 1.364 27 H CB 0.227 29.856 29.762 -0.222 0.000 1.409 27 H HN 0.290 nan 8.280 nan 0.000 0.519 28 Q N -0.482 119.283 119.800 -0.058 0.000 2.311 28 Q HA -0.034 4.298 4.340 -0.015 0.000 0.203 28 Q C 1.392 177.298 176.000 -0.156 0.000 0.954 28 Q CA 0.787 56.500 55.803 -0.150 0.000 0.885 28 Q CB 0.469 29.155 28.738 -0.088 0.000 0.963 28 Q HN 0.332 nan 8.270 nan 0.000 0.471 29 K N -0.837 119.482 120.400 -0.134 0.000 2.273 29 K HA 0.104 4.416 4.320 -0.015 0.000 0.206 29 K C 1.847 178.251 176.600 -0.326 0.000 1.072 29 K CA 0.650 56.791 56.287 -0.243 0.000 0.953 29 K CB -0.220 32.092 32.500 -0.312 0.000 1.043 29 K HN 0.229 nan 8.250 nan 0.000 0.477 30 H N 0.126 119.071 119.070 -0.209 0.000 2.307 30 H HA -0.067 4.480 4.556 -0.016 0.000 0.303 30 H C 2.208 177.291 175.328 -0.408 0.000 1.073 30 H CA 1.521 57.329 56.048 -0.400 0.000 1.338 30 H CB -0.061 29.423 29.762 -0.464 0.000 1.389 30 H HN 0.231 nan 8.280 nan 0.000 0.503 31 H N 1.284 120.275 119.070 -0.131 0.000 2.357 31 H HA 0.005 4.554 4.556 -0.012 0.000 0.301 31 H C 2.213 177.496 175.328 -0.074 0.000 1.082 31 H CA 1.433 57.458 56.048 -0.038 0.000 1.342 31 H CB -0.361 29.546 29.762 0.241 0.000 1.389 31 H HN 0.326 nan 8.280 nan 0.000 0.511 32 A N -0.384 122.370 122.820 -0.110 0.000 1.917 32 A HA -0.217 4.094 4.320 -0.015 0.000 0.219 32 A C 2.642 180.137 177.584 -0.149 0.000 1.182 32 A CA 2.432 54.355 52.037 -0.189 0.000 0.633 32 A CB -1.162 17.712 19.000 -0.210 0.000 0.819 32 A HN 0.548 nan 8.150 nan 0.000 0.448 33 T N -1.156 113.272 114.554 -0.211 0.000 2.708 33 T HA -0.149 4.192 4.350 -0.015 0.000 0.266 33 T C 1.739 176.340 174.700 -0.165 0.000 1.037 33 T CA 1.795 63.755 62.100 -0.233 0.000 1.146 33 T CB -0.464 68.201 68.868 -0.339 0.000 0.865 33 T HN 0.546 nan 8.240 nan 0.000 0.435 34 Y N 1.170 121.433 120.300 -0.062 0.000 2.128 34 Y HA -0.115 4.424 4.550 -0.018 0.000 0.284 34 Y C 2.615 178.470 175.900 -0.075 0.000 1.154 34 Y CA 0.049 58.106 58.100 -0.070 0.000 1.149 34 Y CB -1.301 37.111 38.460 -0.080 0.000 0.976 34 Y HN 0.010 nan 8.280 nan 0.000 0.505 35 V N 0.595 120.542 119.914 0.055 0.000 2.295 35 V HA -0.311 3.801 4.120 -0.015 0.000 0.246 35 V C 2.018 178.063 176.094 -0.081 0.000 1.049 35 V CA 2.109 64.325 62.300 -0.140 0.000 1.024 35 V CB -0.614 31.062 31.823 -0.246 0.000 0.648 35 V HN 0.447 nan 8.190 nan 0.000 0.447 36 N N 0.628 119.293 118.700 -0.058 0.000 2.106 36 N HA -0.129 4.603 4.740 -0.015 0.000 0.188 36 N C 1.676 177.184 175.510 -0.004 0.000 1.029 36 N CA 1.726 54.753 53.050 -0.038 0.000 0.848 36 N CB -0.675 37.781 38.487 -0.051 0.000 1.007 36 N HN 0.619 nan 8.380 nan 0.000 0.423 37 N N 0.472 119.182 118.700 0.016 0.000 2.166 37 N HA -0.111 4.620 4.740 -0.015 0.000 0.186 37 N C 1.662 177.210 175.510 0.063 0.000 1.019 37 N CA 0.354 53.439 53.050 0.057 0.000 0.856 37 N CB -0.070 38.480 38.487 0.105 0.000 0.993 37 N HN 0.047 nan 8.380 nan 0.000 0.426 38 L N 1.880 123.128 121.223 0.041 0.000 2.017 38 L HA -0.123 4.208 4.340 -0.015 0.000 0.208 38 L C 1.580 178.480 176.870 0.050 0.000 1.073 38 L CA 1.703 56.551 54.840 0.014 0.000 0.745 38 L CB -0.751 41.244 42.059 -0.107 0.000 0.894 38 L HN 0.144 nan 8.230 nan 0.000 0.432 39 N N -0.376 118.358 118.700 0.056 0.000 2.120 39 N HA -0.203 4.528 4.740 -0.015 0.000 0.188 39 N C 1.789 177.336 175.510 0.060 0.000 1.024 39 N CA 1.650 54.750 53.050 0.084 0.000 0.852 39 N CB -0.262 38.257 38.487 0.052 0.000 1.003 39 N HN 0.593 nan 8.380 nan 0.000 0.424 40 Q N 0.418 120.245 119.800 0.046 0.000 2.050 40 Q HA -0.048 4.283 4.340 -0.015 0.000 0.202 40 Q C 2.236 178.270 176.000 0.058 0.000 0.980 40 Q CA 0.970 56.800 55.803 0.045 0.000 0.840 40 Q CB -0.139 28.622 28.738 0.038 0.000 0.898 40 Q HN 0.420 nan 8.270 nan 0.000 0.424 41 I N 0.839 121.450 120.570 0.068 0.000 2.252 41 I HA -0.248 3.913 4.170 -0.015 0.000 0.245 41 I C 2.177 178.343 176.117 0.082 0.000 1.102 41 I CA 1.150 62.495 61.300 0.076 0.000 1.385 41 I CB -0.248 37.804 38.000 0.087 0.000 1.064 41 I HN 0.208 nan 8.210 nan 0.000 0.414 42 E N 0.717 120.971 120.200 0.090 0.000 2.085 42 E HA -0.252 4.089 4.350 -0.015 0.000 0.194 42 E C 2.081 178.746 176.600 0.109 0.000 0.994 42 E CA 1.313 57.778 56.400 0.109 0.000 0.801 42 E CB -0.083 29.697 29.700 0.133 0.000 0.743 42 E HN 0.542 nan 8.360 nan 0.000 0.453 43 E N 0.757 121.006 120.200 0.081 0.000 2.077 43 E HA -0.186 4.155 4.350 -0.015 0.000 0.193 43 E C 2.007 178.666 176.600 0.097 0.000 0.989 43 E CA 1.011 57.455 56.400 0.074 0.000 0.800 43 E CB 0.014 29.740 29.700 0.043 0.000 0.746 43 E HN 0.130 nan 8.360 nan 0.000 0.452 44 K N 0.324 120.771 120.400 0.079 0.000 2.097 44 K HA -0.125 4.186 4.320 -0.015 0.000 0.205 44 K C 2.143 178.786 176.600 0.073 0.000 1.050 44 K CA 0.611 56.939 56.287 0.068 0.000 0.938 44 K CB -0.083 32.450 32.500 0.055 0.000 0.718 44 K HN 0.021 nan 8.250 nan 0.000 0.442 45 L N 0.949 122.223 121.223 0.084 0.000 2.056 45 L HA -0.167 4.164 4.340 -0.015 0.000 0.207 45 L C 2.299 179.217 176.870 0.080 0.000 1.078 45 L CA 1.848 56.732 54.840 0.074 0.000 0.749 45 L CB -0.692 41.414 42.059 0.079 0.000 0.901 45 L HN 0.302 nan 8.230 nan 0.000 0.433 46 H N -0.307 118.780 119.070 0.029 0.000 2.353 46 H HA -0.216 4.330 4.556 -0.015 0.000 0.300 46 H C 2.093 177.432 175.328 0.019 0.000 1.090 46 H CA 1.995 58.057 56.048 0.024 0.000 1.327 46 H CB 0.253 30.029 29.762 0.023 0.000 1.383 46 H HN 0.603 nan 8.280 nan 0.000 0.508 47 E N 0.180 120.452 120.200 0.120 0.000 2.051 47 E HA -0.149 4.192 4.350 -0.015 0.000 0.192 47 E C 2.372 178.971 176.600 -0.000 0.000 0.991 47 E CA 1.125 57.562 56.400 0.062 0.000 0.799 47 E CB -0.127 29.614 29.700 0.069 0.000 0.748 47 E HN 0.483 nan 8.360 nan 0.000 0.449 48 A N 0.491 123.313 122.820 0.004 0.000 1.902 48 A HA -0.133 4.179 4.320 -0.015 0.000 0.217 48 A C 2.411 179.974 177.584 -0.035 0.000 1.181 48 A CA 1.517 53.550 52.037 -0.007 0.000 0.623 48 A CB -0.643 18.360 19.000 0.005 0.000 0.818 48 A HN 0.240 nan 8.150 nan 0.000 0.443 49 V N -0.098 119.777 119.914 -0.065 0.000 2.307 49 V HA -0.214 3.897 4.120 -0.015 0.000 0.245 49 V C 2.775 178.798 176.094 -0.119 0.000 1.045 49 V CA 2.307 64.549 62.300 -0.096 0.000 1.024 49 V CB -0.885 30.863 31.823 -0.125 0.000 0.651 49 V HN 0.558 nan 8.190 nan 0.000 0.449 50 S N -0.342 115.254 115.700 -0.173 0.000 2.383 50 S HA -0.213 4.249 4.470 -0.015 0.000 0.229 50 S C 1.874 176.438 174.600 -0.059 0.000 1.030 50 S CA 1.468 59.588 58.200 -0.134 0.000 1.002 50 S CB -0.280 62.841 63.200 -0.132 0.000 0.829 50 S HN 0.596 nan 8.310 nan 0.000 0.467 51 K N 0.311 120.687 120.400 -0.040 0.000 2.418 51 K HA 0.148 4.459 4.320 -0.015 0.000 0.195 51 K C 1.163 177.751 176.600 -0.019 0.000 1.035 51 K CA 0.467 56.742 56.287 -0.019 0.000 1.003 51 K CB -0.038 32.458 32.500 -0.008 0.000 0.793 51 K HN 0.434 nan 8.250 nan 0.000 0.494 52 G N 2.382 111.166 108.800 -0.027 0.000 2.176 52 G HA2 -0.204 3.747 3.960 -0.015 0.000 0.252 52 G HA3 -0.204 3.747 3.960 -0.015 0.000 0.252 52 G C -0.554 174.338 174.900 -0.013 0.000 1.024 52 G CA -0.221 44.867 45.100 -0.021 0.000 0.755 52 G HN 0.240 nan 8.290 nan 0.000 0.507 53 N N 0.449 119.142 118.700 -0.012 0.000 2.868 53 N HA 0.318 5.049 4.740 -0.015 0.000 0.252 53 N C 1.459 176.966 175.510 -0.004 0.000 1.130 53 N CA -0.452 52.595 53.050 -0.005 0.000 1.026 53 N CB 1.107 39.593 38.487 -0.001 0.000 1.335 53 N HN 0.244 nan 8.380 nan 0.000 0.516 54 L N 2.344 123.564 121.223 -0.005 0.000 2.017 54 L HA -0.113 4.218 4.340 -0.015 0.000 0.208 54 L C 2.172 179.043 176.870 0.001 0.000 1.073 54 L CA 1.848 56.686 54.840 -0.003 0.000 0.745 54 L CB -0.277 41.780 42.059 -0.003 0.000 0.894 54 L HN 0.393 nan 8.230 nan 0.000 0.432 55 K N -0.585 119.816 120.400 0.002 0.000 2.063 55 K HA -0.225 4.086 4.320 -0.015 0.000 0.208 55 K C 1.942 178.547 176.600 0.007 0.000 1.048 55 K CA 1.925 58.214 56.287 0.004 0.000 0.928 55 K CB -0.093 32.409 32.500 0.004 0.000 0.713 55 K HN 0.475 nan 8.250 nan 0.000 0.442 56 E N -0.185 120.020 120.200 0.007 0.000 2.077 56 E HA -0.178 4.163 4.350 -0.015 0.000 0.193 56 E C 1.972 178.580 176.600 0.014 0.000 0.989 56 E CA 0.988 57.394 56.400 0.011 0.000 0.800 56 E CB -0.107 29.599 29.700 0.011 0.000 0.746 56 E HN 0.419 nan 8.360 nan 0.000 0.452 57 A N 1.211 124.038 122.820 0.010 0.000 1.902 57 A HA -0.182 4.129 4.320 -0.015 0.000 0.217 57 A C 2.169 179.763 177.584 0.017 0.000 1.181 57 A CA 1.122 53.167 52.037 0.013 0.000 0.623 57 A CB -0.578 18.425 19.000 0.004 0.000 0.818 57 A HN 0.142 nan 8.150 nan 0.000 0.443 58 I N -0.311 120.267 120.570 0.013 0.000 2.252 58 I HA -0.260 3.901 4.170 -0.015 0.000 0.245 58 I C 2.921 179.049 176.117 0.018 0.000 1.102 58 I CA 0.988 62.296 61.300 0.015 0.000 1.385 58 I CB -0.296 37.710 38.000 0.010 0.000 1.064 58 I HN 0.353 nan 8.210 nan 0.000 0.414 59 A N 0.678 123.508 122.820 0.018 0.000 1.972 59 A HA -0.130 4.181 4.320 -0.015 0.000 0.219 59 A C 2.200 179.800 177.584 0.027 0.000 1.169 59 A CA 1.318 53.367 52.037 0.019 0.000 0.635 59 A CB -0.734 18.276 19.000 0.016 0.000 0.810 59 A HN 0.431 nan 8.150 nan 0.000 0.446 60 L N -0.716 120.527 121.223 0.032 0.000 2.478 60 L HA -0.123 4.209 4.340 -0.015 0.000 0.223 60 L C 2.556 179.457 176.870 0.052 0.000 1.140 60 L CA 0.406 55.273 54.840 0.044 0.000 0.842 60 L CB -0.378 41.709 42.059 0.046 0.000 0.953 60 L HN 0.486 nan 8.230 nan 0.000 0.452 61 Q N 0.286 120.112 119.800 0.044 0.000 2.050 61 Q HA -0.183 4.148 4.340 -0.015 0.000 0.202 61 Q C -0.368 175.670 176.000 0.063 0.000 0.980 61 Q CA 1.484 57.316 55.803 0.048 0.000 0.840 61 Q CB -1.075 27.684 28.738 0.035 0.000 0.898 61 Q HN 0.430 nan 8.270 nan 0.000 0.424 62 P HA -0.171 nan 4.420 nan 0.000 0.215 62 P C 0.878 178.254 177.300 0.127 0.000 1.153 62 P CA 1.870 65.015 63.100 0.075 0.000 0.853 62 P CB -0.090 31.633 31.700 0.037 0.000 0.788 63 A N -0.907 121.983 122.820 0.117 0.000 1.898 63 A HA -0.160 4.151 4.320 -0.015 0.000 0.216 63 A C 2.154 179.850 177.584 0.186 0.000 1.181 63 A CA 1.326 53.467 52.037 0.174 0.000 0.620 63 A CB -1.608 17.468 19.000 0.128 0.000 0.819 63 A HN 0.150 nan 8.150 nan 0.000 0.442 64 L N -0.079 121.217 121.223 0.123 0.000 2.046 64 L HA -0.120 4.211 4.340 -0.015 0.000 0.208 64 L C 2.367 179.288 176.870 0.085 0.000 1.077 64 L CA 2.559 57.455 54.840 0.092 0.000 0.747 64 L CB -0.398 41.703 42.059 0.069 0.000 0.896 64 L HN 0.456 nan 8.230 nan 0.000 0.432 65 K N -1.343 119.117 120.400 0.101 0.000 2.097 65 K HA -0.248 4.064 4.320 -0.015 0.000 0.206 65 K C 2.204 178.878 176.600 0.123 0.000 1.049 65 K CA 1.845 58.183 56.287 0.086 0.000 0.933 65 K CB -0.387 32.168 32.500 0.092 0.000 0.717 65 K HN 0.356 nan 8.250 nan 0.000 0.442 66 F N 1.388 121.358 119.950 0.033 0.000 2.084 66 F HA -0.161 4.353 4.527 -0.021 0.000 0.296 66 F C 1.535 177.323 175.800 -0.020 0.000 1.111 66 F CA 1.956 59.987 58.000 0.052 0.000 1.224 66 F CB -0.068 39.011 39.000 0.132 0.000 0.991 66 F HN 0.140 nan 8.300 nan 0.000 0.471 67 N N -0.188 118.534 118.700 0.038 0.000 2.207 67 N HA -0.013 4.718 4.740 -0.015 0.000 0.182 67 N C 2.005 177.446 175.510 -0.114 0.000 1.020 67 N CA 1.003 54.026 53.050 -0.045 0.000 0.858 67 N CB -0.676 37.898 38.487 0.145 0.000 0.991 67 N HN 0.371 nan 8.380 nan 0.000 0.427 68 G N 0.284 109.043 108.800 -0.069 0.000 2.421 68 G HA2 -0.198 3.754 3.960 -0.015 0.000 0.216 68 G HA3 -0.198 3.754 3.960 -0.015 0.000 0.216 68 G C 1.583 176.401 174.900 -0.137 0.000 1.171 68 G CA 0.976 46.023 45.100 -0.088 0.000 0.775 68 G HN 0.389 nan 8.290 nan 0.000 0.543 69 G N 0.840 109.535 108.800 -0.174 0.000 2.440 69 G HA2 0.021 3.972 3.960 -0.015 0.000 0.218 69 G HA3 0.021 3.972 3.960 -0.015 0.000 0.218 69 G C 1.804 176.465 174.900 -0.399 0.000 1.154 69 G CA 1.425 46.373 45.100 -0.254 0.000 0.767 69 G HN 0.624 nan 8.290 nan 0.000 0.552 70 G N -0.060 108.374 108.800 -0.610 0.000 2.440 70 G HA2 -0.299 3.653 3.960 -0.015 0.000 0.218 70 G HA3 -0.299 3.653 3.960 -0.015 0.000 0.218 70 G C 1.636 176.343 174.900 -0.323 0.000 1.154 70 G CA 1.485 46.024 45.100 -0.936 0.000 0.767 70 G HN 0.547 nan 8.290 nan 0.000 0.552 71 H N 0.756 119.668 119.070 -0.263 0.000 2.326 71 H HA 0.102 4.648 4.556 -0.017 0.000 0.301 71 H C 2.531 177.791 175.328 -0.113 0.000 1.081 71 H CA 1.368 57.395 56.048 -0.035 0.000 1.334 71 H CB -0.325 29.433 29.762 -0.007 0.000 1.385 71 H HN 0.331 nan 8.280 nan 0.000 0.504 72 I N 0.272 120.672 120.570 -0.284 0.000 2.127 72 I HA -0.326 3.835 4.170 -0.015 0.000 0.241 72 I C 2.083 177.960 176.117 -0.400 0.000 1.075 72 I CA 1.424 62.509 61.300 -0.357 0.000 1.334 72 I CB -0.319 37.502 38.000 -0.299 0.000 1.040 72 I HN 0.315 nan 8.210 nan 0.000 0.405 73 N N 0.281 118.671 118.700 -0.517 0.000 2.058 73 N HA -0.203 4.528 4.740 -0.015 0.000 0.191 73 N C 1.846 176.882 175.510 -0.790 0.000 1.037 73 N CA 1.685 54.246 53.050 -0.814 0.000 0.848 73 N CB -0.802 36.827 38.487 -1.430 0.000 1.021 73 N HN 0.467 nan 8.380 nan 0.000 0.422 74 H N 0.250 118.930 119.070 -0.650 0.000 2.387 74 H HA 0.105 4.650 4.556 -0.019 0.000 0.299 74 H C 2.191 176.971 175.328 -0.913 0.000 1.090 74 H CA 1.502 57.035 56.048 -0.858 0.000 1.332 74 H CB -0.145 28.974 29.762 -1.071 0.000 1.386 74 H HN 0.120 nan 8.280 nan 0.000 0.516 75 S N 0.111 115.593 115.700 -0.363 0.000 2.370 75 S HA -0.153 4.308 4.470 -0.015 0.000 0.226 75 S C 2.186 176.750 174.600 -0.061 0.000 1.033 75 S CA 1.374 59.546 58.200 -0.047 0.000 1.011 75 S CB -0.229 62.934 63.200 -0.063 0.000 0.852 75 S HN 0.306 nan 8.310 nan 0.000 0.457 76 I N 0.162 120.664 120.570 -0.113 0.000 2.252 76 I HA -0.143 4.018 4.170 -0.015 0.000 0.245 76 I C 2.135 178.300 176.117 0.079 0.000 1.102 76 I CA 1.021 62.332 61.300 0.018 0.000 1.385 76 I CB -0.350 37.692 38.000 0.071 0.000 1.064 76 I HN 0.189 nan 8.210 nan 0.000 0.414 77 F N 1.238 121.040 119.950 -0.245 0.000 2.091 77 F HA -0.247 4.279 4.527 -0.003 0.000 0.299 77 F C 2.113 177.922 175.800 0.015 0.000 1.103 77 F CA 1.414 59.283 58.000 -0.219 0.000 1.228 77 F CB -0.730 38.039 39.000 -0.385 0.000 0.984 77 F HN 0.064 nan 8.300 nan 0.000 0.477 78 W N 0.064 121.462 121.300 0.162 0.000 2.338 78 W HA -0.246 4.408 4.660 -0.010 0.000 0.304 78 W C 2.677 179.261 176.519 0.109 0.000 1.212 78 W CA 1.229 58.622 57.345 0.080 0.000 1.264 78 W CB -1.309 28.185 29.460 0.057 0.000 1.142 78 W HN 0.101 nan 8.180 nan 0.000 0.512 79 T N -2.492 112.238 114.554 0.294 0.000 2.995 79 T HA -0.098 4.244 4.350 -0.015 0.000 0.269 79 T C 1.125 175.925 174.700 0.167 0.000 1.091 79 T CA 1.329 63.557 62.100 0.213 0.000 1.128 79 T CB -0.723 68.241 68.868 0.159 0.000 0.891 79 T HN 0.271 nan 8.240 nan 0.000 0.492 80 N N 0.270 119.053 118.700 0.138 0.000 2.467 80 N HA 0.250 4.981 4.740 -0.015 0.000 0.184 80 N C -0.298 175.238 175.510 0.043 0.000 1.106 80 N CA -0.040 53.086 53.050 0.127 0.000 0.892 80 N CB 0.042 38.649 38.487 0.200 0.000 0.969 80 N HN 0.412 nan 8.380 nan 0.000 0.454 81 L N 0.682 121.919 121.223 0.023 0.000 2.334 81 L HA 0.777 5.108 4.340 -0.015 0.000 0.276 81 L C -0.560 176.241 176.870 -0.114 0.000 1.014 81 L CA -0.803 53.987 54.840 -0.085 0.000 0.815 81 L CB 1.877 43.854 42.059 -0.137 0.000 1.268 81 L HN -0.133 nan 8.230 nan 0.000 0.428 82 A N 1.991 124.675 122.820 -0.226 0.000 2.594 82 A HA 0.342 4.653 4.320 -0.015 0.000 0.296 82 A C -0.000 177.460 177.584 -0.205 0.000 1.061 82 A CA -0.647 51.255 52.037 -0.226 0.000 0.689 82 A CB 1.694 20.656 19.000 -0.064 0.000 1.280 82 A HN 0.773 nan 8.150 nan 0.000 0.406 83 K N 0.187 120.465 120.400 -0.203 0.000 2.057 83 K HA -0.101 4.211 4.320 -0.015 0.000 0.206 83 K C -0.002 176.569 176.600 -0.049 0.000 1.050 83 K CA 1.993 58.209 56.287 -0.118 0.000 0.935 83 K CB 0.120 32.560 32.500 -0.100 0.000 0.715 83 K HN 0.644 nan 8.250 nan 0.000 0.439 84 D N -0.655 119.727 120.400 -0.029 0.000 2.456 84 D HA 0.207 4.838 4.640 -0.015 0.000 0.287 84 D C 0.484 176.799 176.300 0.025 0.000 1.186 84 D CA -0.369 53.635 54.000 0.007 0.000 0.916 84 D CB 0.912 41.719 40.800 0.013 0.000 1.029 84 D HN 0.248 nan 8.370 nan 0.000 0.498 85 G N 1.230 110.052 108.800 0.036 0.000 2.511 85 G HA2 0.381 4.333 3.960 -0.015 0.000 0.217 85 G HA3 0.381 4.333 3.960 -0.015 0.000 0.217 85 G C 1.025 176.007 174.900 0.136 0.000 1.133 85 G CA 0.381 45.520 45.100 0.064 0.000 0.792 85 G HN 0.889 nan 8.290 nan 0.000 0.539 86 G N -0.377 108.501 108.800 0.130 0.000 2.512 86 G HA2 -0.155 3.796 3.960 -0.015 0.000 0.240 86 G HA3 -0.155 3.796 3.960 -0.015 0.000 0.240 86 G C -0.489 174.501 174.900 0.150 0.000 1.246 86 G CA 0.021 45.191 45.100 0.117 0.000 0.919 86 G HN 0.563 nan 8.290 nan 0.000 0.577 87 E N 0.618 120.856 120.200 0.063 0.000 2.369 87 E HA 0.537 4.878 4.350 -0.015 0.000 0.270 87 E C -2.682 173.821 176.600 -0.162 0.000 0.909 87 E CA -1.846 54.472 56.400 -0.137 0.000 0.775 87 E CB 2.353 31.956 29.700 -0.162 0.000 1.270 87 E HN 0.355 nan 8.360 nan 0.000 0.445 88 P HA -0.064 nan 4.420 nan 0.000 0.266 88 P C -0.441 176.774 177.300 -0.142 0.000 1.195 88 P CA 0.002 62.910 63.100 -0.320 0.000 0.768 88 P CB 0.410 31.720 31.700 -0.649 0.000 0.838 89 S N 1.988 117.672 115.700 -0.027 0.000 2.569 89 S HA 0.006 4.468 4.470 -0.015 0.000 0.274 89 S C 1.330 175.910 174.600 -0.033 0.000 1.353 89 S CA -0.238 57.965 58.200 0.004 0.000 1.023 89 S CB 0.492 63.739 63.200 0.078 0.000 0.876 89 S HN 0.472 nan 8.310 nan 0.000 0.540 90 K N 1.273 121.666 120.400 -0.011 0.000 2.063 90 K HA -0.223 4.088 4.320 -0.015 0.000 0.208 90 K C 2.266 178.868 176.600 0.003 0.000 1.048 90 K CA 1.974 58.250 56.287 -0.018 0.000 0.928 90 K CB -0.363 32.135 32.500 -0.003 0.000 0.713 90 K HN 0.930 nan 8.250 nan 0.000 0.442 91 E N 0.407 120.645 120.200 0.063 0.000 2.150 91 E HA -0.214 4.127 4.350 -0.015 0.000 0.193 91 E C 2.048 178.712 176.600 0.107 0.000 0.985 91 E CA 0.971 57.457 56.400 0.144 0.000 0.814 91 E CB -0.311 29.530 29.700 0.235 0.000 0.752 91 E HN 0.200 nan 8.360 nan 0.000 0.466 92 L N 0.408 121.583 121.223 -0.079 0.000 2.072 92 L HA 0.031 4.362 4.340 -0.015 0.000 0.205 92 L C 2.414 179.081 176.870 -0.338 0.000 1.079 92 L CA 1.701 56.198 54.840 -0.571 0.000 0.752 92 L CB -0.478 41.284 42.059 -0.496 0.000 0.906 92 L HN 0.228 nan 8.230 nan 0.000 0.436 93 M N -0.133 119.335 119.600 -0.220 0.000 2.080 93 M HA -0.207 4.264 4.480 -0.015 0.000 0.260 93 M C 1.740 177.974 176.300 -0.111 0.000 1.068 93 M CA 1.836 57.019 55.300 -0.196 0.000 1.109 93 M CB -0.736 31.750 32.600 -0.190 0.000 1.342 93 M HN 0.288 nan 8.290 nan 0.000 0.405 94 D N -0.838 119.525 120.400 -0.061 0.000 2.144 94 D HA -0.131 4.500 4.640 -0.015 0.000 0.199 94 D C 1.885 178.196 176.300 0.019 0.000 0.984 94 D CA 1.989 55.983 54.000 -0.009 0.000 0.834 94 D CB -0.477 40.337 40.800 0.023 0.000 0.955 94 D HN 0.421 nan 8.370 nan 0.000 0.465 95 T N 0.956 115.522 114.554 0.020 0.000 2.812 95 T HA -0.009 4.333 4.350 -0.015 0.000 0.264 95 T C 2.257 177.010 174.700 0.089 0.000 1.042 95 T CA 0.291 62.443 62.100 0.087 0.000 1.140 95 T CB -0.092 68.884 68.868 0.181 0.000 0.870 95 T HN 0.138 nan 8.240 nan 0.000 0.445 96 I N 1.012 121.599 120.570 0.029 0.000 2.151 96 I HA -0.265 3.896 4.170 -0.015 0.000 0.243 96 I C 2.568 178.778 176.117 0.156 0.000 1.080 96 I CA 1.544 62.928 61.300 0.139 0.000 1.339 96 I CB -0.305 37.688 38.000 -0.012 0.000 1.039 96 I HN 0.223 nan 8.210 nan 0.000 0.409 97 K N 0.060 120.490 120.400 0.051 0.000 2.063 97 K HA -0.214 4.098 4.320 -0.015 0.000 0.208 97 K C 2.312 178.939 176.600 0.045 0.000 1.048 97 K CA 1.085 57.395 56.287 0.038 0.000 0.928 97 K CB -0.256 32.244 32.500 -0.000 0.000 0.713 97 K HN 0.234 nan 8.250 nan 0.000 0.442 98 R N 1.256 121.783 120.500 0.045 0.000 2.092 98 R HA -0.139 4.192 4.340 -0.015 0.000 0.231 98 R C 0.638 176.929 176.300 -0.015 0.000 1.119 98 R CA 1.790 57.905 56.100 0.025 0.000 0.970 98 R CB -0.011 30.316 30.300 0.045 0.000 0.864 98 R HN 0.149 nan 8.270 nan 0.000 0.440 99 D N -1.286 119.098 120.400 -0.027 0.000 2.355 99 D HA 0.039 4.670 4.640 -0.015 0.000 0.206 99 D C 0.566 176.522 176.300 -0.574 0.000 1.010 99 D CA 0.666 54.507 54.000 -0.264 0.000 0.875 99 D CB 0.257 40.898 40.800 -0.265 0.000 0.966 99 D HN 0.229 nan 8.370 nan 0.000 0.512 100 F N -1.253 118.711 119.950 0.024 0.000 2.856 100 F HA 0.309 4.827 4.527 -0.016 0.000 0.338 100 F C 1.820 177.616 175.800 -0.006 0.000 1.100 100 F CA 0.113 58.122 58.000 0.014 0.000 1.150 100 F CB 1.259 40.270 39.000 0.018 0.000 1.101 100 F HN 0.006 nan 8.300 nan 0.000 0.548 101 G N 0.840 109.707 108.800 0.112 0.000 2.498 101 G HA2 -0.274 3.677 3.960 -0.015 0.000 0.229 101 G HA3 -0.274 3.677 3.960 -0.015 0.000 0.229 101 G C 0.352 175.276 174.900 0.039 0.000 1.156 101 G CA 0.362 45.496 45.100 0.057 0.000 0.680 101 G HN 0.821 nan 8.290 nan 0.000 0.512 102 S N -1.638 114.092 115.700 0.051 0.000 2.636 102 S HA 0.660 5.121 4.470 -0.015 0.000 0.268 102 S C 0.388 174.961 174.600 -0.047 0.000 1.159 102 S CA 0.244 58.436 58.200 -0.014 0.000 0.815 102 S CB 1.273 64.449 63.200 -0.040 0.000 1.130 102 S HN 1.419 nan 8.310 nan 0.000 0.471 103 L N 1.163 122.314 121.223 -0.120 0.000 2.072 103 L HA 0.161 4.492 4.340 -0.015 0.000 0.205 103 L C 1.747 178.479 176.870 -0.230 0.000 1.079 103 L CA 2.147 56.869 54.840 -0.196 0.000 0.752 103 L CB -1.297 40.604 42.059 -0.263 0.000 0.906 103 L HN 0.810 nan 8.230 nan 0.000 0.436 104 D N -0.062 120.227 120.400 -0.186 0.000 2.116 104 D HA -0.201 4.430 4.640 -0.015 0.000 0.193 104 D C 1.891 178.087 176.300 -0.172 0.000 0.998 104 D CA 1.340 55.227 54.000 -0.189 0.000 0.836 104 D CB -0.230 40.492 40.800 -0.130 0.000 0.951 104 D HN 0.375 nan 8.370 nan 0.000 0.449 105 N N 0.299 118.938 118.700 -0.101 0.000 2.084 105 N HA -0.125 4.606 4.740 -0.015 0.000 0.190 105 N C 1.824 177.281 175.510 -0.088 0.000 1.030 105 N CA 0.342 53.365 53.050 -0.045 0.000 0.849 105 N CB -0.590 37.923 38.487 0.044 0.000 1.012 105 N HN 0.167 nan 8.380 nan 0.000 0.423 106 L N 1.605 122.720 121.223 -0.179 0.000 2.012 106 L HA -0.186 4.145 4.340 -0.015 0.000 0.210 106 L C 1.996 178.647 176.870 -0.366 0.000 1.073 106 L CA 1.752 56.342 54.840 -0.418 0.000 0.748 106 L CB -0.941 40.799 42.059 -0.531 0.000 0.891 106 L HN 0.197 nan 8.230 nan 0.000 0.431 107 Q N -0.528 118.958 119.800 -0.522 0.000 2.096 107 Q HA -0.278 4.053 4.340 -0.015 0.000 0.204 107 Q C 2.322 178.113 176.000 -0.348 0.000 0.982 107 Q CA 2.157 57.449 55.803 -0.852 0.000 0.850 107 Q CB -0.263 27.750 28.738 -1.209 0.000 0.901 107 Q HN 0.548 nan 8.270 nan 0.000 0.422 108 K N 0.894 121.167 120.400 -0.212 0.000 2.002 108 K HA -0.185 4.126 4.320 -0.015 0.000 0.209 108 K C 2.091 178.697 176.600 0.011 0.000 1.048 108 K CA 1.330 57.582 56.287 -0.058 0.000 0.930 108 K CB 0.039 32.509 32.500 -0.049 0.000 0.714 108 K HN 0.043 nan 8.250 nan 0.000 0.438 109 R N 0.254 120.755 120.500 0.002 0.000 2.083 109 R HA -0.155 4.176 4.340 -0.015 0.000 0.237 109 R C 2.414 178.762 176.300 0.080 0.000 1.137 109 R CA 1.479 57.613 56.100 0.057 0.000 0.951 109 R CB -0.471 29.890 30.300 0.103 0.000 0.851 109 R HN 0.207 nan 8.270 nan 0.000 0.434 110 L N 0.646 121.918 121.223 0.082 0.000 2.056 110 L HA -0.083 4.248 4.340 -0.015 0.000 0.207 110 L C 1.962 178.941 176.870 0.182 0.000 1.078 110 L CA 1.798 56.738 54.840 0.168 0.000 0.749 110 L CB -0.535 41.703 42.059 0.298 0.000 0.901 110 L HN 0.000 nan 8.230 nan 0.000 0.433 111 S N -0.077 115.763 115.700 0.234 0.000 2.370 111 S HA -0.203 4.258 4.470 -0.015 0.000 0.226 111 S C 1.589 176.217 174.600 0.046 0.000 1.033 111 S CA 1.488 59.790 58.200 0.171 0.000 1.011 111 S CB -0.521 62.822 63.200 0.238 0.000 0.852 111 S HN 0.543 nan 8.310 nan 0.000 0.457 112 D N 1.640 122.083 120.400 0.072 0.000 2.097 112 D HA -0.079 4.552 4.640 -0.015 0.000 0.195 112 D C 2.008 178.327 176.300 0.031 0.000 0.989 112 D CA 1.222 55.252 54.000 0.049 0.000 0.827 112 D CB -0.479 40.358 40.800 0.062 0.000 0.966 112 D HN 0.590 nan 8.370 nan 0.000 0.456 113 I N -1.188 119.411 120.570 0.049 0.000 2.394 113 I HA -0.159 4.002 4.170 -0.015 0.000 0.251 113 I C 1.904 178.031 176.117 0.017 0.000 1.136 113 I CA 1.178 62.504 61.300 0.044 0.000 1.425 113 I CB -0.679 37.364 38.000 0.072 0.000 1.079 113 I HN -0.210 nan 8.210 nan 0.000 0.425 114 T N 2.034 116.587 114.554 -0.001 0.000 2.737 114 T HA -0.000 4.341 4.350 -0.015 0.000 0.265 114 T C 1.981 176.632 174.700 -0.081 0.000 1.038 114 T CA 1.886 63.953 62.100 -0.054 0.000 1.144 114 T CB -0.367 68.443 68.868 -0.096 0.000 0.866 114 T HN 0.334 nan 8.240 nan 0.000 0.434 115 I N 1.420 121.936 120.570 -0.090 0.000 2.264 115 I HA -0.175 3.986 4.170 -0.015 0.000 0.248 115 I C 2.669 178.750 176.117 -0.060 0.000 1.111 115 I CA 1.053 62.289 61.300 -0.106 0.000 1.382 115 I CB -0.327 37.601 38.000 -0.121 0.000 1.060 115 I HN 0.182 nan 8.210 nan 0.000 0.418 116 A N 0.246 123.047 122.820 -0.032 0.000 2.209 116 A HA 0.070 4.381 4.320 -0.015 0.000 0.212 116 A C 1.120 178.695 177.584 -0.016 0.000 1.158 116 A CA 0.118 52.146 52.037 -0.014 0.000 0.742 116 A CB -0.557 18.445 19.000 0.003 0.000 0.790 116 A HN 0.139 nan 8.150 nan 0.000 0.472 117 V N 1.669 121.567 119.914 -0.026 0.000 2.557 117 V HA -0.075 4.036 4.120 -0.015 0.000 0.301 117 V C 0.372 176.440 176.094 -0.042 0.000 1.026 117 V CA 0.500 62.782 62.300 -0.029 0.000 1.137 117 V CB 0.368 32.164 31.823 -0.044 0.000 0.917 117 V HN 0.607 nan 8.190 nan 0.000 0.484 118 Q N 4.094 123.871 119.800 -0.039 0.000 2.337 118 Q HA 0.516 4.847 4.340 -0.015 0.000 0.255 118 Q C 0.883 176.832 176.000 -0.085 0.000 0.997 118 Q CA 0.564 56.337 55.803 -0.049 0.000 0.925 118 Q CB 1.265 29.983 28.738 -0.033 0.000 1.212 118 Q HN 1.100 nan 8.270 nan 0.000 0.436 119 G N 2.374 111.108 108.800 -0.111 0.000 2.498 119 G HA2 -0.245 3.707 3.960 -0.015 0.000 0.245 119 G HA3 -0.245 3.707 3.960 -0.015 0.000 0.245 119 G C -0.490 174.237 174.900 -0.287 0.000 1.204 119 G CA -0.472 44.517 45.100 -0.187 0.000 0.933 119 G HN 0.544 nan 8.290 nan 0.000 0.574 120 S N 0.651 116.066 115.700 -0.476 0.000 2.554 120 S HA 0.797 5.259 4.470 -0.015 0.000 0.278 120 S C 0.698 174.995 174.600 -0.505 0.000 1.242 120 S CA 0.753 58.435 58.200 -0.864 0.000 1.051 120 S CB 1.237 63.299 63.200 -1.897 0.000 0.986 120 S HN 2.169 nan 8.310 nan 0.000 0.502 121 G N 0.769 109.373 108.800 -0.325 0.000 2.348 121 G HA2 0.509 4.460 3.960 -0.015 0.000 0.296 121 G HA3 0.509 4.460 3.960 -0.015 0.000 0.296 121 G C -2.594 172.314 174.900 0.014 0.000 1.258 121 G CA -0.801 44.362 45.100 0.106 0.000 0.868 121 G HN 0.557 nan 8.290 nan 0.000 0.488 122 W N -0.886 120.398 121.300 -0.028 0.000 3.107 122 W HA 0.659 5.297 4.660 -0.038 0.000 0.331 122 W C 0.171 176.524 176.519 -0.277 0.000 1.204 122 W CA -0.214 56.981 57.345 -0.250 0.000 1.184 122 W CB 2.327 31.595 29.460 -0.319 0.000 1.421 122 W HN 0.918 nan 8.180 nan 0.000 0.544 123 G N 0.749 109.401 108.800 -0.247 0.000 2.415 123 G HA2 0.673 4.624 3.960 -0.015 0.000 0.327 123 G HA3 0.673 4.624 3.960 -0.015 0.000 0.327 123 G C -2.226 172.430 174.900 -0.406 0.000 1.182 123 G CA -0.554 44.434 45.100 -0.188 0.000 0.924 123 G HN 0.429 nan 8.290 nan 0.000 0.470 124 W N 1.113 122.437 121.300 0.040 0.000 3.022 124 W HA 0.508 5.151 4.660 -0.028 0.000 0.335 124 W C -0.777 175.802 176.519 0.101 0.000 1.133 124 W CA -0.930 56.432 57.345 0.029 0.000 1.219 124 W CB 2.501 31.970 29.460 0.016 0.000 1.409 124 W HN 0.478 nan 8.180 nan 0.000 0.507 125 L N 3.377 124.871 121.223 0.451 0.000 2.272 125 L HA 0.938 5.269 4.340 -0.015 0.000 0.289 125 L C -0.077 177.038 176.870 0.409 0.000 1.032 125 L CA 0.085 55.165 54.840 0.400 0.000 0.810 125 L CB 0.523 42.828 42.059 0.410 0.000 1.205 125 L HN 0.454 nan 8.230 nan 0.000 0.422 126 G N 3.162 112.172 108.800 0.350 0.000 2.730 126 G HA2 0.426 4.377 3.960 -0.015 0.000 0.289 126 G HA3 0.426 4.377 3.960 -0.015 0.000 0.289 126 G C -2.265 172.851 174.900 0.359 0.000 1.341 126 G CA -0.505 44.769 45.100 0.291 0.000 0.932 126 G HN 0.508 nan 8.290 nan 0.000 0.481 127 Y N 0.064 120.474 120.300 0.182 0.000 2.328 127 Y HA 0.504 5.045 4.550 -0.015 0.000 0.336 127 Y C -0.155 175.806 175.900 0.102 0.000 0.960 127 Y CA -1.444 56.770 58.100 0.190 0.000 1.134 127 Y CB 1.534 40.129 38.460 0.224 0.000 1.166 127 Y HN 0.600 nan 8.280 nan 0.000 0.464 128 C N 8.288 127.317 119.300 -0.450 0.000 2.281 128 C HA 0.312 4.763 4.460 -0.015 0.000 0.336 128 C C 1.198 175.826 174.990 -0.602 0.000 1.217 128 C CA -0.434 58.366 59.018 -0.363 0.000 1.730 128 C CB -0.838 26.772 27.740 -0.216 0.000 2.338 128 C HN 1.106 nan 8.230 nan 0.000 0.521 129 K N 2.839 123.059 120.400 -0.301 0.000 2.155 129 K HA -0.111 4.201 4.320 -0.015 0.000 0.203 129 K C 1.958 178.493 176.600 -0.108 0.000 1.052 129 K CA 1.194 57.393 56.287 -0.148 0.000 0.948 129 K CB 0.064 32.577 32.500 0.021 0.000 0.728 129 K HN 0.581 nan 8.250 nan 0.000 0.448 130 K N 1.501 121.838 120.400 -0.104 0.000 2.001 130 K HA -0.125 4.187 4.320 -0.015 0.000 0.208 130 K C 1.154 177.710 176.600 -0.073 0.000 1.048 130 K CA 1.740 57.987 56.287 -0.067 0.000 0.932 130 K CB 0.035 32.501 32.500 -0.057 0.000 0.715 130 K HN -0.000 nan 8.250 nan 0.000 0.437 131 D N 0.275 120.610 120.400 -0.109 0.000 2.339 131 D HA 0.030 4.661 4.640 -0.015 0.000 0.217 131 D C -0.481 175.756 176.300 -0.104 0.000 1.050 131 D CA 0.217 54.163 54.000 -0.089 0.000 0.856 131 D CB 0.311 41.063 40.800 -0.080 0.000 0.922 131 D HN 0.204 nan 8.370 nan 0.000 0.518 132 K N 0.555 120.841 120.400 -0.190 0.000 3.148 132 K HA -0.193 4.118 4.320 -0.015 0.000 0.267 132 K C -0.039 176.512 176.600 -0.082 0.000 0.996 132 K CA 0.401 56.602 56.287 -0.143 0.000 0.737 132 K CB -1.970 30.576 32.500 0.077 0.000 1.308 132 K HN 0.432 nan 8.250 nan 0.000 0.470 133 I N -3.416 116.985 120.570 -0.282 0.000 2.865 133 I HA 0.495 4.656 4.170 -0.015 0.000 0.302 133 I C -0.054 176.069 176.117 0.010 0.000 1.140 133 I CA -1.583 59.696 61.300 -0.035 0.000 1.021 133 I CB 1.576 39.545 38.000 -0.051 0.000 1.233 133 I HN -0.136 nan 8.210 nan 0.000 0.427 134 L N 3.472 124.854 121.223 0.264 0.000 2.417 134 L HA 0.498 4.829 4.340 -0.015 0.000 0.268 134 L C -0.011 177.041 176.870 0.303 0.000 1.158 134 L CA -0.133 54.955 54.840 0.412 0.000 0.819 134 L CB 0.720 43.144 42.059 0.608 0.000 1.112 134 L HN 0.651 nan 8.230 nan 0.000 0.458 135 K N 3.222 123.849 120.400 0.378 0.000 2.512 135 K HA 0.645 4.956 4.320 -0.015 0.000 0.263 135 K C -1.225 175.624 176.600 0.416 0.000 0.966 135 K CA -0.775 55.724 56.287 0.353 0.000 0.851 135 K CB 2.954 35.556 32.500 0.170 0.000 1.395 135 K HN 0.488 nan 8.250 nan 0.000 0.440 136 I N -1.625 119.180 120.570 0.391 0.000 2.693 136 I HA 0.919 5.080 4.170 -0.015 0.000 0.303 136 I C -0.787 175.473 176.117 0.237 0.000 1.025 136 I CA -0.742 60.740 61.300 0.303 0.000 1.086 136 I CB 2.152 40.308 38.000 0.260 0.000 1.268 136 I HN 0.666 nan 8.210 nan 0.000 0.440 137 A N 2.781 125.743 122.820 0.238 0.000 2.599 137 A HA 0.848 5.159 4.320 -0.015 0.000 0.290 137 A C -0.569 177.154 177.584 0.231 0.000 1.101 137 A CA -0.279 51.881 52.037 0.205 0.000 0.674 137 A CB 1.583 20.694 19.000 0.184 0.000 1.277 137 A HN 0.951 nan 8.150 nan 0.000 0.419 138 T N -2.359 112.311 114.554 0.193 0.000 2.930 138 T HA 0.728 5.070 4.350 -0.015 0.000 0.290 138 T C -0.466 174.373 174.700 0.231 0.000 1.052 138 T CA -0.679 61.543 62.100 0.202 0.000 1.017 138 T CB 1.242 70.181 68.868 0.119 0.000 1.137 138 T HN 1.129 nan 8.240 nan 0.000 0.511 139 C N 1.342 120.812 119.300 0.282 0.000 2.626 139 C HA 0.901 5.353 4.460 -0.015 0.000 0.310 139 C C 0.710 175.852 174.990 0.252 0.000 1.191 139 C CA -0.892 58.278 59.018 0.254 0.000 1.517 139 C CB 0.980 28.901 27.740 0.301 0.000 2.102 139 C HN 1.262 nan 8.230 nan 0.000 0.479 140 A N 3.299 126.233 122.820 0.190 0.000 2.340 140 A HA 0.622 4.933 4.320 -0.015 0.000 0.268 140 A C 0.662 178.417 177.584 0.285 0.000 1.100 140 A CA 0.256 52.396 52.037 0.171 0.000 0.803 140 A CB 0.083 19.146 19.000 0.104 0.000 1.043 140 A HN 1.104 nan 8.150 nan 0.000 0.488 141 N N -0.053 118.824 118.700 0.296 0.000 1.194 141 N HA -0.200 4.531 4.740 -0.015 0.000 0.131 141 N C 0.206 176.243 175.510 0.878 0.000 0.688 141 N CA 1.818 55.222 53.050 0.590 0.000 0.927 141 N CB -0.632 38.159 38.487 0.505 0.000 1.224 141 N HN 0.767 nan 8.380 nan 0.000 0.529 142 Q N 1.650 121.812 119.800 0.603 0.000 2.175 142 Q HA 0.219 4.550 4.340 -0.015 0.000 0.225 142 Q C -0.968 175.063 176.000 0.051 0.000 0.837 142 Q CA -0.026 55.895 55.803 0.196 0.000 1.032 142 Q CB -0.111 28.453 28.738 -0.289 0.000 1.137 142 Q HN 0.409 nan 8.270 nan 0.000 0.483 143 D N 3.530 124.022 120.400 0.152 0.000 2.472 143 D HA 0.051 4.683 4.640 -0.015 0.000 0.248 143 D C -2.144 174.123 176.300 -0.055 0.000 1.174 143 D CA -0.910 53.126 54.000 0.059 0.000 0.883 143 D CB 0.644 41.501 40.800 0.094 0.000 1.149 143 D HN 0.068 nan 8.370 nan 0.000 0.488 144 P HA 0.075 nan 4.420 nan 0.000 0.274 144 P C -0.080 177.048 177.300 -0.286 0.000 1.231 144 P CA -0.798 62.140 63.100 -0.270 0.000 0.790 144 P CB 0.573 32.120 31.700 -0.256 0.000 0.951 145 L N 2.295 123.201 121.223 -0.529 0.000 2.462 145 L HA 0.116 4.448 4.340 -0.015 0.000 0.272 145 L C 0.188 176.856 176.870 -0.336 0.000 1.166 145 L CA 0.981 55.507 54.840 -0.525 0.000 0.880 145 L CB -0.614 40.824 42.059 -1.035 0.000 1.142 145 L HN 0.338 nan 8.230 nan 0.000 0.473 146 E N 2.989 123.072 120.200 -0.196 0.000 2.312 146 E HA 0.599 4.940 4.350 -0.015 0.000 0.267 146 E C 0.504 177.046 176.600 -0.097 0.000 0.894 146 E CA -0.244 56.075 56.400 -0.135 0.000 0.773 146 E CB 1.652 31.298 29.700 -0.091 0.000 1.241 146 E HN 0.797 nan 8.360 nan 0.000 0.432 147 G N 1.486 110.238 108.800 -0.080 0.000 2.225 147 G HA2 -0.277 3.674 3.960 -0.015 0.000 0.254 147 G HA3 -0.277 3.674 3.960 -0.015 0.000 0.254 147 G C 0.112 174.977 174.900 -0.058 0.000 0.988 147 G CA 0.839 45.904 45.100 -0.057 0.000 0.625 147 G HN 0.479 nan 8.290 nan 0.000 0.527 148 M N -1.387 118.170 119.600 -0.072 0.000 2.644 148 M HA 0.772 5.244 4.480 -0.015 0.000 0.273 148 M C -0.982 175.282 176.300 -0.061 0.000 1.253 148 M CA -1.126 54.145 55.300 -0.048 0.000 0.852 148 M CB 2.167 34.755 32.600 -0.019 0.000 1.708 148 M HN 0.106 nan 8.290 nan 0.000 0.471 149 V N 3.031 122.955 119.914 0.017 0.000 2.461 149 V HA 0.410 4.522 4.120 -0.015 0.000 0.275 149 V C -2.027 174.067 176.094 0.001 0.000 1.047 149 V CA -1.195 61.111 62.300 0.011 0.000 0.955 149 V CB 0.761 32.648 31.823 0.107 0.000 0.988 149 V HN 0.667 nan 8.190 nan 0.000 0.471 150 P HA 0.217 nan 4.420 nan 0.000 0.276 150 P C 0.157 177.517 177.300 0.100 0.000 1.235 150 P CA 0.047 63.038 63.100 -0.181 0.000 0.772 150 P CB 1.458 32.746 31.700 -0.685 0.000 0.871 151 L N 2.049 123.443 121.223 0.285 0.000 2.519 151 L HA 0.359 4.690 4.340 -0.015 0.000 0.194 151 L C 0.579 177.693 176.870 0.408 0.000 1.072 151 L CA 0.560 55.597 54.840 0.329 0.000 0.845 151 L CB 0.051 42.325 42.059 0.359 0.000 1.138 151 L HN 0.257 nan 8.230 nan 0.000 0.487 152 F N 0.784 120.896 119.950 0.271 0.000 2.557 152 F HA 0.704 5.226 4.527 -0.008 0.000 0.316 152 F C -0.213 175.641 175.800 0.089 0.000 1.141 152 F CA -1.026 57.034 58.000 0.099 0.000 0.922 152 F CB 1.701 40.625 39.000 -0.128 0.000 1.194 152 F HN -0.155 nan 8.300 nan 0.000 0.443 153 G N 5.884 114.196 108.800 -0.813 0.000 2.482 153 G HA2 0.657 4.608 3.960 -0.015 0.000 0.317 153 G HA3 0.657 4.608 3.960 -0.015 0.000 0.317 153 G C -1.658 172.550 174.900 -1.153 0.000 1.241 153 G CA -0.779 43.441 45.100 -1.466 0.000 0.967 153 G HN 0.647 nan 8.290 nan 0.000 0.482 154 I N 1.697 121.680 120.570 -0.978 0.000 2.411 154 I HA 0.169 4.330 4.170 -0.015 0.000 0.284 154 I C -0.938 174.682 176.117 -0.829 0.000 1.012 154 I CA -0.759 60.093 61.300 -0.747 0.000 1.119 154 I CB 1.971 39.583 38.000 -0.647 0.000 1.261 154 I HN 0.314 nan 8.210 nan 0.000 0.448 155 D N 6.225 125.841 120.400 -1.307 0.000 2.339 155 D HA 0.146 4.777 4.640 -0.015 0.000 0.256 155 D C 0.654 176.546 176.300 -0.679 0.000 1.214 155 D CA -0.060 52.886 54.000 -1.757 0.000 0.877 155 D CB 1.377 40.791 40.800 -2.311 0.000 1.111 155 D HN 0.351 nan 8.370 nan 0.000 0.478 156 V N 1.449 121.050 119.914 -0.521 0.000 3.214 156 V HA 0.351 4.462 4.120 -0.015 0.000 0.330 156 V C 0.313 176.370 176.094 -0.061 0.000 1.403 156 V CA -1.061 61.171 62.300 -0.114 0.000 1.143 156 V CB -1.232 30.535 31.823 -0.094 0.000 1.098 156 V HN 0.296 nan 8.190 nan 0.000 0.463 157 W N 1.802 122.769 121.300 -0.555 0.000 2.231 157 W HA 0.249 4.929 4.660 0.033 0.000 0.341 157 W C 1.576 177.681 176.519 -0.691 0.000 1.298 157 W CA 0.200 57.174 57.345 -0.619 0.000 1.266 157 W CB 0.278 29.137 29.460 -1.001 0.000 1.172 157 W HN 0.273 nan 8.180 nan 0.000 0.568 158 E N 0.595 120.524 120.200 -0.451 0.000 2.209 158 E HA -0.279 4.062 4.350 -0.015 0.000 0.196 158 E C 1.931 178.114 176.600 -0.695 0.000 0.993 158 E CA 1.549 57.489 56.400 -0.767 0.000 0.819 158 E CB -0.251 29.162 29.700 -0.477 0.000 0.745 158 E HN 0.656 nan 8.360 nan 0.000 0.477 159 H N -0.831 118.028 119.070 -0.353 0.000 2.521 159 H HA 0.156 4.705 4.556 -0.012 0.000 0.286 159 H C 1.763 176.758 175.328 -0.554 0.000 1.034 159 H CA 0.712 56.514 56.048 -0.410 0.000 1.278 159 H CB 0.046 29.470 29.762 -0.563 0.000 1.386 159 H HN 0.104 nan 8.280 nan 0.000 0.567 160 A N 0.837 123.337 122.820 -0.535 0.000 2.119 160 A HA -0.050 4.262 4.320 -0.015 0.000 0.216 160 A C 1.392 178.770 177.584 -0.343 0.000 1.152 160 A CA 0.949 52.734 52.037 -0.420 0.000 0.708 160 A CB -0.559 18.243 19.000 -0.331 0.000 0.805 160 A HN 0.787 nan 8.150 nan 0.000 0.460 161 Y N -7.782 112.260 120.300 -0.430 0.000 2.532 161 Y HA 0.302 4.840 4.550 -0.021 0.000 0.282 161 Y C 1.527 177.408 175.900 -0.032 0.000 1.013 161 Y CA -0.434 57.446 58.100 -0.366 0.000 1.159 161 Y CB -0.248 37.642 38.460 -0.949 0.000 1.393 161 Y HN -0.016 nan 8.280 nan 0.000 0.580 162 Y N 2.040 122.083 120.300 -0.428 0.000 2.151 162 Y HA -0.225 4.317 4.550 -0.013 0.000 0.284 162 Y C 2.058 177.936 175.900 -0.036 0.000 1.166 162 Y CA 2.434 60.408 58.100 -0.210 0.000 1.163 162 Y CB -0.191 38.087 38.460 -0.304 0.000 0.974 162 Y HN 0.236 nan 8.280 nan 0.000 0.511 163 L N -0.404 120.864 121.223 0.076 0.000 2.131 163 L HA -0.261 4.070 4.340 -0.015 0.000 0.210 163 L C 2.474 179.321 176.870 -0.039 0.000 1.092 163 L CA 1.952 56.812 54.840 0.034 0.000 0.759 163 L CB -0.444 41.628 42.059 0.022 0.000 0.903 163 L HN 0.335 nan 8.230 nan 0.000 0.435 164 Q N -0.977 118.801 119.800 -0.037 0.000 2.178 164 Q HA -0.107 4.224 4.340 -0.015 0.000 0.195 164 Q C 1.839 177.674 176.000 -0.276 0.000 0.960 164 Q CA 0.938 56.639 55.803 -0.170 0.000 0.843 164 Q CB -0.018 28.590 28.738 -0.217 0.000 0.927 164 Q HN 0.435 nan 8.270 nan 0.000 0.487 165 Y N 0.441 120.722 120.300 -0.031 0.000 2.500 165 Y HA 0.184 4.726 4.550 -0.013 0.000 0.270 165 Y C 0.583 176.385 175.900 -0.165 0.000 1.134 165 Y CA 0.007 58.089 58.100 -0.030 0.000 1.293 165 Y CB 0.447 38.946 38.460 0.064 0.000 1.063 165 Y HN 0.026 nan 8.280 nan 0.000 0.534 166 K N 0.171 120.377 120.400 -0.322 0.000 1.867 166 K HA -0.331 3.980 4.320 -0.015 0.000 0.140 166 K C 1.015 177.207 176.600 -0.680 0.000 1.408 166 K CA 1.804 57.517 56.287 -0.957 0.000 0.461 166 K CB -1.466 30.742 32.500 -0.487 0.000 0.594 166 K HN 0.420 nan 8.250 nan 0.000 0.888 167 N N 0.987 119.518 118.700 -0.283 0.000 2.459 167 N HA -0.066 4.665 4.740 -0.015 0.000 0.181 167 N C 0.350 175.924 175.510 0.107 0.000 1.046 167 N CA 1.270 54.374 53.050 0.091 0.000 0.904 167 N CB -0.118 38.439 38.487 0.117 0.000 0.964 167 N HN 0.201 nan 8.380 nan 0.000 0.444 168 V N 2.312 122.262 119.914 0.060 0.000 1.935 168 V HA 0.092 4.204 4.120 -0.015 0.000 0.262 168 V C 2.008 178.068 176.094 -0.056 0.000 1.726 168 V CA -0.183 62.145 62.300 0.046 0.000 1.656 168 V CB -1.000 30.877 31.823 0.089 0.000 1.532 168 V HN 0.277 nan 8.190 nan 0.000 0.509 169 R N 2.894 123.284 120.500 -0.183 0.000 2.119 169 R HA -0.187 4.144 4.340 -0.015 0.000 0.246 169 R C -0.554 175.512 176.300 -0.390 0.000 1.146 169 R CA 2.138 57.897 56.100 -0.569 0.000 0.962 169 R CB -0.898 29.119 30.300 -0.470 0.000 0.863 169 R HN 0.476 nan 8.270 nan 0.000 0.442 170 P HA -0.102 nan 4.420 nan 0.000 0.218 170 P C 0.325 177.514 177.300 -0.186 0.000 1.148 170 P CA 1.350 64.305 63.100 -0.241 0.000 0.822 170 P CB -0.048 31.621 31.700 -0.051 0.000 0.784 171 D N -1.968 118.400 120.400 -0.054 0.000 2.117 171 D HA -0.182 4.449 4.640 -0.015 0.000 0.198 171 D C 1.847 178.040 176.300 -0.177 0.000 0.982 171 D CA 1.084 55.120 54.000 0.058 0.000 0.828 171 D CB -0.984 39.965 40.800 0.248 0.000 0.967 171 D HN 0.257 nan 8.370 nan 0.000 0.464 172 Y N 1.138 120.947 120.300 -0.819 0.000 2.145 172 Y HA -0.225 4.315 4.550 -0.018 0.000 0.286 172 Y C 2.110 177.694 175.900 -0.527 0.000 1.145 172 Y CA 1.263 58.673 58.100 -1.151 0.000 1.148 172 Y CB -0.235 37.430 38.460 -1.326 0.000 0.981 172 Y HN -0.200 nan 8.280 nan 0.000 0.507 173 V N 0.694 120.213 119.914 -0.657 0.000 2.295 173 V HA -0.348 3.764 4.120 -0.015 0.000 0.246 173 V C 2.053 177.964 176.094 -0.304 0.000 1.049 173 V CA 2.539 64.463 62.300 -0.627 0.000 1.024 173 V CB -0.972 30.564 31.823 -0.477 0.000 0.648 173 V HN 0.547 nan 8.190 nan 0.000 0.447 174 H N -0.008 119.030 119.070 -0.054 0.000 2.387 174 H HA -0.033 4.516 4.556 -0.012 0.000 0.299 174 H C 2.253 177.662 175.328 0.135 0.000 1.090 174 H CA 1.291 57.411 56.048 0.120 0.000 1.332 174 H CB -0.138 29.657 29.762 0.055 0.000 1.386 174 H HN 0.466 nan 8.280 nan 0.000 0.516 175 A N 0.651 123.527 122.820 0.093 0.000 2.014 175 A HA -0.068 4.243 4.320 -0.015 0.000 0.218 175 A C 2.253 179.848 177.584 0.017 0.000 1.163 175 A CA 0.692 52.784 52.037 0.092 0.000 0.652 175 A CB -0.509 18.574 19.000 0.138 0.000 0.808 175 A HN 0.451 nan 8.150 nan 0.000 0.449 176 I N -1.518 118.934 120.570 -0.198 0.000 2.454 176 I HA -0.277 3.884 4.170 -0.015 0.000 0.254 176 I C 1.974 177.972 176.117 -0.197 0.000 1.156 176 I CA 1.119 62.250 61.300 -0.281 0.000 1.433 176 I CB -0.111 37.550 38.000 -0.564 0.000 1.082 176 I HN 0.616 nan 8.210 nan 0.000 0.432 177 W N 1.220 122.513 121.300 -0.013 0.000 2.341 177 W HA -0.228 4.423 4.660 -0.015 0.000 0.283 177 W C 2.274 178.786 176.519 -0.011 0.000 1.215 177 W CA 0.940 58.277 57.345 -0.014 0.000 1.211 177 W CB -0.329 29.152 29.460 0.035 0.000 1.131 177 W HN 0.007 nan 8.180 nan 0.000 0.552 178 K N 0.119 120.626 120.400 0.179 0.000 2.365 178 K HA -0.030 4.281 4.320 -0.015 0.000 0.199 178 K C 1.325 177.953 176.600 0.047 0.000 1.045 178 K CA 1.120 57.478 56.287 0.119 0.000 0.962 178 K CB -0.280 32.280 32.500 0.100 0.000 0.759 178 K HN 0.385 nan 8.250 nan 0.000 0.469 179 I N -3.623 116.936 120.570 -0.019 0.000 4.050 179 I HA 0.322 4.483 4.170 -0.015 0.000 0.327 179 I C 0.080 176.096 176.117 -0.169 0.000 1.473 179 I CA -0.771 60.478 61.300 -0.086 0.000 1.124 179 I CB 0.668 38.608 38.000 -0.100 0.000 1.129 179 I HN -0.253 nan 8.210 nan 0.000 0.428 180 A N 2.332 124.988 122.820 -0.273 0.000 2.524 180 A HA 0.109 4.421 4.320 -0.015 0.000 0.250 180 A C 0.235 177.483 177.584 -0.561 0.000 1.078 180 A CA 0.112 51.762 52.037 -0.645 0.000 0.761 180 A CB -0.189 18.021 19.000 -1.318 0.000 1.012 180 A HN 0.486 nan 8.150 nan 0.000 0.500 181 N N 2.940 121.397 118.700 -0.404 0.000 2.739 181 N HA 0.068 4.799 4.740 -0.015 0.000 0.266 181 N C 0.470 175.858 175.510 -0.203 0.000 1.168 181 N CA -0.402 52.531 53.050 -0.194 0.000 1.055 181 N CB -0.362 38.097 38.487 -0.047 0.000 1.393 181 N HN 0.731 nan 8.380 nan 0.000 0.514 182 W N 2.028 123.292 121.300 -0.060 0.000 2.364 182 W HA -0.108 4.545 4.660 -0.013 0.000 0.281 182 W C 2.202 178.721 176.519 -0.000 0.000 1.219 182 W CA 0.374 57.691 57.345 -0.047 0.000 1.220 182 W CB 0.175 29.602 29.460 -0.055 0.000 1.127 182 W HN 0.451 nan 8.180 nan 0.000 0.556 183 K N 0.867 121.386 120.400 0.200 0.000 2.026 183 K HA -0.259 4.052 4.320 -0.015 0.000 0.208 183 K C 2.017 178.695 176.600 0.130 0.000 1.048 183 K CA 1.761 58.135 56.287 0.145 0.000 0.929 183 K CB -0.640 31.923 32.500 0.105 0.000 0.713 183 K HN 0.119 nan 8.250 nan 0.000 0.439 184 N N 0.747 119.509 118.700 0.103 0.000 2.106 184 N HA -0.151 4.580 4.740 -0.015 0.000 0.188 184 N C 1.940 177.526 175.510 0.126 0.000 1.029 184 N CA 1.388 54.500 53.050 0.104 0.000 0.848 184 N CB -0.057 38.486 38.487 0.093 0.000 1.007 184 N HN 0.205 nan 8.380 nan 0.000 0.423 185 I N 0.835 121.471 120.570 0.110 0.000 2.208 185 I HA -0.222 3.939 4.170 -0.015 0.000 0.245 185 I C 2.351 178.614 176.117 0.244 0.000 1.097 185 I CA 0.844 62.235 61.300 0.152 0.000 1.363 185 I CB -0.239 37.765 38.000 0.006 0.000 1.051 185 I HN 0.093 nan 8.210 nan 0.000 0.413 186 S N 0.115 115.969 115.700 0.256 0.000 2.383 186 S HA -0.174 4.287 4.470 -0.015 0.000 0.227 186 S C 1.888 176.632 174.600 0.239 0.000 1.026 186 S CA 1.190 59.546 58.200 0.260 0.000 0.981 186 S CB -0.239 63.086 63.200 0.209 0.000 0.818 186 S HN 0.461 nan 8.310 nan 0.000 0.472 187 E N 1.000 121.303 120.200 0.172 0.000 2.051 187 E HA -0.091 4.251 4.350 -0.015 0.000 0.192 187 E C 2.393 179.064 176.600 0.118 0.000 0.991 187 E CA 0.803 57.278 56.400 0.125 0.000 0.799 187 E CB -0.076 29.683 29.700 0.098 0.000 0.748 187 E HN 0.347 nan 8.360 nan 0.000 0.449 188 R N -0.172 120.415 120.500 0.145 0.000 2.091 188 R HA -0.162 4.170 4.340 -0.015 0.000 0.238 188 R C 2.263 178.649 176.300 0.144 0.000 1.136 188 R CA 1.351 57.532 56.100 0.134 0.000 0.959 188 R CB -0.377 30.019 30.300 0.160 0.000 0.856 188 R HN 0.181 nan 8.270 nan 0.000 0.437 189 F N 1.372 121.342 119.950 0.032 0.000 2.075 189 F HA -0.160 4.357 4.527 -0.016 0.000 0.297 189 F C 2.298 178.028 175.800 -0.117 0.000 1.113 189 F CA 1.396 59.368 58.000 -0.046 0.000 1.218 189 F CB -0.579 38.425 39.000 0.006 0.000 0.984 189 F HN -0.018 nan 8.300 nan 0.000 0.472 190 A N 0.655 123.429 122.820 -0.077 0.000 1.917 190 A HA -0.263 4.049 4.320 -0.015 0.000 0.219 190 A C 2.067 179.539 177.584 -0.187 0.000 1.182 190 A CA 2.102 54.030 52.037 -0.181 0.000 0.633 190 A CB -1.053 17.937 19.000 -0.016 0.000 0.819 190 A HN 0.550 nan 8.150 nan 0.000 0.448 191 N N 0.380 119.024 118.700 -0.093 0.000 2.120 191 N HA -0.087 4.644 4.740 -0.015 0.000 0.188 191 N C 1.774 177.228 175.510 -0.094 0.000 1.024 191 N CA 1.579 54.590 53.050 -0.065 0.000 0.852 191 N CB -0.614 37.866 38.487 -0.012 0.000 1.003 191 N HN 0.485 nan 8.380 nan 0.000 0.424 192 A N 0.866 123.605 122.820 -0.135 0.000 2.067 192 A HA -0.018 4.293 4.320 -0.015 0.000 0.219 192 A C 1.853 179.331 177.584 -0.176 0.000 1.158 192 A CA 0.845 52.825 52.037 -0.097 0.000 0.661 192 A CB -0.163 18.825 19.000 -0.021 0.000 0.801 192 A HN 0.222 nan 8.150 nan 0.000 0.452 193 R N -0.361 119.894 120.500 -0.409 0.000 2.388 193 R HA 0.165 4.497 4.340 -0.015 0.000 0.247 193 R C 0.182 176.385 176.300 -0.163 0.000 0.931 193 R CA -0.118 55.769 56.100 -0.355 0.000 1.082 193 R CB 0.153 30.064 30.300 -0.649 0.000 1.135 193 R HN 0.637 nan 8.270 nan 0.000 0.525 194 Q N 0.000 119.733 119.800 -0.111 0.000 2.315 194 Q HA 0.000 4.331 4.340 -0.015 0.000 0.214 194 Q CA 0.000 55.766 55.803 -0.062 0.000 1.022 194 Q CB 0.000 28.707 28.738 -0.051 0.000 1.108 194 Q HN 0.000 nan 8.270 nan 0.000 0.481