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 1lqm_1_G DATA FIRST_RESID 2 DATA SEQUENCE ANELTWHDVL AEEKQQPYFL NTLQTVASER QSGVTIYPPQ KDVFNAFRFT DATA SEQUENCE ELGDVKVVIL GQDPYHGPGQ AHGLAFSVRP GIAIPPSLLN MYKELENTIP DATA SEQUENCE GFTRPNHGYL ESWARQGVLL LNTVLTVRAG QAHSHASLGW ETFTDKVISL DATA SEQUENCE INQHREGVVF LLWGSHAQKK GAIIDKQRHH VLKAPHPSPL SAHRGFFGCN DATA SEQUENCE HFVLANQWLE QRGETPIDWM PVLPA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.566 177.584 -0.030 0.000 1.274 2 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 3 N N 0.334 119.022 118.700 -0.020 0.000 2.541 3 N HA 0.507 5.247 4.740 0.000 0.000 0.297 3 N C 0.537 176.035 175.510 -0.020 0.000 1.503 3 N CA 1.250 54.286 53.050 -0.024 0.000 0.919 3 N CB 0.641 39.117 38.487 -0.018 0.000 1.305 3 N HN 1.351 nan 8.380 nan 0.000 0.501 4 E N -0.226 119.966 120.200 -0.014 0.000 2.371 4 E HA 0.223 4.573 4.350 0.000 0.000 0.194 4 E C 0.732 177.319 176.600 -0.022 0.000 1.012 4 E CA 0.357 56.753 56.400 -0.008 0.000 0.860 4 E CB -0.020 29.683 29.700 0.006 0.000 0.811 4 E HN 0.538 nan 8.360 nan 0.000 0.502 5 L N 3.006 124.204 121.223 -0.042 0.000 2.494 5 L HA 0.275 4.615 4.340 0.000 0.000 0.251 5 L C -0.003 176.778 176.870 -0.148 0.000 1.119 5 L CA -0.120 54.669 54.840 -0.084 0.000 1.026 5 L CB 0.361 42.379 42.059 -0.067 0.000 1.370 5 L HN 0.326 nan 8.230 nan 0.000 0.426 6 T N -4.187 110.299 114.554 -0.113 0.000 2.912 6 T HA 0.218 4.568 4.350 0.000 0.000 0.280 6 T C 1.029 175.678 174.700 -0.084 0.000 0.989 6 T CA -0.593 61.439 62.100 -0.113 0.000 0.995 6 T CB 1.305 70.153 68.868 -0.033 0.000 1.077 6 T HN 0.402 nan 8.240 nan 0.000 0.531 7 W N -0.441 120.880 121.300 0.035 0.000 2.342 7 W HA -0.103 4.557 4.660 0.000 0.000 0.297 7 W C 2.581 179.103 176.519 0.004 0.000 1.213 7 W CA 1.419 58.775 57.345 0.018 0.000 1.251 7 W CB -0.409 29.068 29.460 0.028 0.000 1.136 7 W HN 1.001 nan 8.180 nan 0.000 0.526 8 H N 0.009 119.154 119.070 0.125 0.000 2.293 8 H HA -0.201 4.355 4.556 0.000 0.000 0.300 8 H C 2.098 177.422 175.328 -0.006 0.000 1.082 8 H CA 2.219 58.279 56.048 0.020 0.000 1.308 8 H CB -0.382 29.380 29.762 0.000 0.000 1.375 8 H HN -0.127 nan 8.280 nan 0.000 0.495 9 D N -0.085 120.436 120.400 0.202 0.000 2.204 9 D HA -0.195 4.445 4.640 0.000 0.000 0.189 9 D C 2.206 178.513 176.300 0.010 0.000 1.006 9 D CA 2.716 56.772 54.000 0.092 0.000 0.855 9 D CB -0.202 40.608 40.800 0.017 0.000 0.946 9 D HN 0.444 nan 8.370 nan 0.000 0.448 10 V N -1.222 118.676 119.914 -0.027 0.000 3.052 10 V HA 0.037 4.157 4.120 0.000 0.000 0.254 10 V C 2.168 178.262 176.094 -0.000 0.000 1.100 10 V CA 0.568 62.826 62.300 -0.070 0.000 1.112 10 V CB -0.241 31.472 31.823 -0.184 0.000 0.738 10 V HN 0.106 nan 8.190 nan 0.000 0.469 11 L N 0.223 121.466 121.223 0.033 0.000 2.640 11 L HA 0.423 4.763 4.340 0.000 0.000 0.230 11 L C 2.572 179.363 176.870 -0.131 0.000 1.123 11 L CA 0.570 55.403 54.840 -0.013 0.000 0.900 11 L CB -0.142 41.924 42.059 0.012 0.000 1.146 11 L HN 0.343 nan 8.230 nan 0.000 0.484 12 A N 1.040 123.770 122.820 -0.149 0.000 1.873 12 A HA -0.292 4.028 4.320 0.000 0.000 0.218 12 A C 2.365 179.819 177.584 -0.217 0.000 1.193 12 A CA 2.442 54.325 52.037 -0.257 0.000 0.629 12 A CB -0.584 18.266 19.000 -0.251 0.000 0.826 12 A HN 0.452 nan 8.150 nan 0.000 0.447 13 E N -0.651 119.464 120.200 -0.140 0.000 2.107 13 E HA -0.143 4.207 4.350 0.000 0.000 0.191 13 E C 1.865 178.382 176.600 -0.139 0.000 0.982 13 E CA 1.244 57.575 56.400 -0.114 0.000 0.809 13 E CB -0.581 29.085 29.700 -0.056 0.000 0.756 13 E HN 0.613 nan 8.360 nan 0.000 0.459 14 E N 0.117 120.235 120.200 -0.137 0.000 2.118 14 E HA -0.174 4.176 4.350 0.000 0.000 0.195 14 E C 2.121 178.437 176.600 -0.473 0.000 0.992 14 E CA 1.495 57.795 56.400 -0.167 0.000 0.804 14 E CB -0.162 29.515 29.700 -0.039 0.000 0.741 14 E HN 0.316 nan 8.360 nan 0.000 0.458 15 K N 0.750 120.820 120.400 -0.551 0.000 2.228 15 K HA -0.177 4.143 4.320 0.000 0.000 0.205 15 K C 1.429 177.743 176.600 -0.477 0.000 1.045 15 K CA 1.319 57.147 56.287 -0.764 0.000 0.931 15 K CB -0.039 32.172 32.500 -0.482 0.000 0.727 15 K HN 0.029 nan 8.250 nan 0.000 0.458 16 Q N -0.745 118.879 119.800 -0.294 0.000 2.171 16 Q HA 0.152 4.492 4.340 0.000 0.000 0.218 16 Q C -0.392 175.535 176.000 -0.121 0.000 0.822 16 Q CA -0.270 55.437 55.803 -0.160 0.000 0.987 16 Q CB 0.858 29.521 28.738 -0.126 0.000 1.144 16 Q HN 0.117 nan 8.270 nan 0.000 0.494 17 Q N 0.653 120.362 119.800 -0.153 0.000 2.614 17 Q HA -0.021 4.319 4.340 0.000 0.000 0.244 17 Q C -1.528 174.423 176.000 -0.082 0.000 1.097 17 Q CA -0.654 55.098 55.803 -0.084 0.000 0.986 17 Q CB -0.118 28.591 28.738 -0.049 0.000 1.308 17 Q HN 0.051 nan 8.270 nan 0.000 0.546 18 P HA -0.197 nan 4.420 nan 0.000 0.210 18 P C 1.350 178.643 177.300 -0.012 0.000 1.189 18 P CA 1.831 64.939 63.100 0.015 0.000 0.920 18 P CB -0.522 31.219 31.700 0.068 0.000 0.782 19 Y N -0.926 119.372 120.300 -0.003 0.000 2.030 19 Y HA -0.313 4.237 4.550 0.000 0.000 0.272 19 Y C 2.250 178.103 175.900 -0.080 0.000 1.185 19 Y CA 1.382 59.457 58.100 -0.042 0.000 1.120 19 Y CB -1.946 36.504 38.460 -0.016 0.000 0.955 19 Y HN -0.142 nan 8.280 nan 0.000 0.495 20 F N 0.753 119.964 119.950 -1.230 0.000 2.147 20 F HA -0.257 4.270 4.527 0.000 0.000 0.301 20 F C 2.141 177.649 175.800 -0.487 0.000 1.084 20 F CA 1.871 59.322 58.000 -0.915 0.000 1.268 20 F CB -0.338 38.113 39.000 -0.915 0.000 1.009 20 F HN 0.199 nan 8.300 nan 0.000 0.486 21 L N -0.553 120.545 121.223 -0.210 0.000 2.179 21 L HA -0.177 4.163 4.340 0.000 0.000 0.208 21 L C 1.849 178.597 176.870 -0.204 0.000 1.096 21 L CA 1.411 56.153 54.840 -0.162 0.000 0.779 21 L CB -0.667 41.342 42.059 -0.082 0.000 0.922 21 L HN 0.224 nan 8.230 nan 0.000 0.443 22 N N -1.145 117.439 118.700 -0.193 0.000 2.216 22 N HA -0.136 4.604 4.740 0.000 0.000 0.183 22 N C 1.593 176.947 175.510 -0.260 0.000 1.017 22 N CA 1.437 54.383 53.050 -0.173 0.000 0.861 22 N CB 0.008 38.427 38.487 -0.113 0.000 0.986 22 N HN 0.189 nan 8.380 nan 0.000 0.428 23 T N 1.428 115.750 114.554 -0.386 0.000 2.652 23 T HA -0.094 4.256 4.350 0.000 0.000 0.267 23 T C 1.857 176.230 174.700 -0.545 0.000 1.039 23 T CA 0.890 62.640 62.100 -0.584 0.000 1.153 23 T CB -0.288 68.021 68.868 -0.931 0.000 0.863 23 T HN 0.023 nan 8.240 nan 0.000 0.428 24 L N 0.834 121.734 121.223 -0.538 0.000 2.046 24 L HA -0.042 4.298 4.340 0.000 0.000 0.208 24 L C 2.665 179.420 176.870 -0.190 0.000 1.077 24 L CA 1.601 56.244 54.840 -0.329 0.000 0.747 24 L CB -0.884 41.002 42.059 -0.288 0.000 0.896 24 L HN 0.186 nan 8.230 nan 0.000 0.432 25 Q N -1.247 118.441 119.800 -0.185 0.000 2.124 25 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 25 Q C 2.110 178.037 176.000 -0.121 0.000 0.977 25 Q CA 2.184 57.913 55.803 -0.123 0.000 0.850 25 Q CB -0.142 28.529 28.738 -0.111 0.000 0.901 25 Q HN 0.453 nan 8.270 nan 0.000 0.429 26 T N -0.894 113.559 114.554 -0.167 0.000 2.812 26 T HA -0.063 4.287 4.350 0.000 0.000 0.264 26 T C 1.732 176.347 174.700 -0.142 0.000 1.042 26 T CA 1.136 63.139 62.100 -0.162 0.000 1.140 26 T CB -0.245 68.492 68.868 -0.218 0.000 0.870 26 T HN 0.060 nan 8.240 nan 0.000 0.445 27 V N 1.668 121.491 119.914 -0.150 0.000 2.343 27 V HA -0.167 3.953 4.120 0.000 0.000 0.247 27 V C 2.829 178.922 176.094 -0.002 0.000 1.051 27 V CA 1.719 63.990 62.300 -0.049 0.000 1.036 27 V CB -1.071 30.771 31.823 0.033 0.000 0.654 27 V HN 0.521 nan 8.190 nan 0.000 0.451 28 A N -0.623 122.183 122.820 -0.023 0.000 1.877 28 A HA -0.215 4.105 4.320 0.000 0.000 0.216 28 A C 2.488 180.065 177.584 -0.012 0.000 1.186 28 A CA 2.267 54.300 52.037 -0.008 0.000 0.620 28 A CB -0.784 18.206 19.000 -0.017 0.000 0.822 28 A HN 0.510 nan 8.150 nan 0.000 0.443 29 S N -0.081 115.601 115.700 -0.030 0.000 2.359 29 S HA -0.220 4.250 4.470 0.000 0.000 0.223 29 S C 1.833 176.424 174.600 -0.016 0.000 1.039 29 S CA 1.676 59.859 58.200 -0.027 0.000 1.042 29 S CB -0.459 62.716 63.200 -0.041 0.000 0.915 29 S HN 0.694 nan 8.310 nan 0.000 0.439 30 E N 0.668 120.860 120.200 -0.012 0.000 2.160 30 E HA -0.168 4.182 4.350 0.000 0.000 0.195 30 E C 2.364 178.968 176.600 0.008 0.000 0.991 30 E CA 0.835 57.239 56.400 0.006 0.000 0.810 30 E CB -0.151 29.573 29.700 0.039 0.000 0.742 30 E HN 0.434 nan 8.360 nan 0.000 0.466 31 R N 0.606 121.113 120.500 0.010 0.000 2.073 31 R HA -0.085 4.255 4.340 0.000 0.000 0.229 31 R C 2.408 178.708 176.300 -0.000 0.000 1.120 31 R CA 0.906 57.009 56.100 0.005 0.000 0.967 31 R CB -0.220 30.089 30.300 0.015 0.000 0.862 31 R HN 0.228 nan 8.270 nan 0.000 0.436 32 Q N 0.401 120.201 119.800 -0.000 0.000 2.135 32 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 32 Q C 1.909 177.907 176.000 -0.005 0.000 0.981 32 Q CA 1.957 57.758 55.803 -0.002 0.000 0.856 32 Q CB 0.072 28.807 28.738 -0.005 0.000 0.902 32 Q HN 0.346 nan 8.270 nan 0.000 0.425 33 S N -1.326 114.370 115.700 -0.007 0.000 2.561 33 S HA 0.130 4.600 4.470 0.000 0.000 0.225 33 S C 1.208 175.804 174.600 -0.007 0.000 0.977 33 S CA 0.501 58.697 58.200 -0.007 0.000 0.926 33 S CB 0.620 63.814 63.200 -0.009 0.000 0.769 33 S HN 0.538 nan 8.310 nan 0.000 0.533 34 G N 0.372 109.167 108.800 -0.008 0.000 2.151 34 G HA2 -0.159 3.801 3.960 0.000 0.000 0.156 34 G HA3 -0.159 3.801 3.960 0.000 0.000 0.156 34 G C -0.243 174.646 174.900 -0.019 0.000 1.017 34 G CA -0.312 44.781 45.100 -0.011 0.000 0.686 34 G HN 0.435 nan 8.290 nan 0.000 0.503 35 V N 2.058 121.958 119.914 -0.023 0.000 2.370 35 V HA 0.493 4.613 4.120 0.000 0.000 0.279 35 V C 0.928 176.975 176.094 -0.078 0.000 1.029 35 V CA -0.035 62.241 62.300 -0.041 0.000 0.870 35 V CB 1.346 33.157 31.823 -0.021 0.000 0.984 35 V HN 0.384 nan 8.190 nan 0.000 0.451 36 T N 6.873 121.351 114.554 -0.126 0.000 2.853 36 T HA 0.492 4.842 4.350 0.000 0.000 0.298 36 T C -0.173 174.310 174.700 -0.362 0.000 0.978 36 T CA 0.345 62.307 62.100 -0.231 0.000 1.152 36 T CB 0.151 68.859 68.868 -0.267 0.000 0.914 36 T HN 0.411 nan 8.240 nan 0.000 0.539 37 I N 3.297 123.661 120.570 -0.344 0.000 2.468 37 I HA 0.310 4.480 4.170 0.000 0.000 0.285 37 I C -0.996 174.965 176.117 -0.260 0.000 1.039 37 I CA -1.024 60.091 61.300 -0.309 0.000 1.074 37 I CB 1.373 39.328 38.000 -0.075 0.000 1.228 37 I HN 0.542 nan 8.210 nan 0.000 0.436 38 Y N 7.697 127.982 120.300 -0.025 0.000 2.320 38 Y HA 0.481 5.031 4.550 0.000 0.000 0.324 38 Y C -2.131 173.730 175.900 -0.065 0.000 1.190 38 Y CA -2.738 55.349 58.100 -0.022 0.000 1.215 38 Y CB 0.248 38.707 38.460 -0.002 0.000 1.221 38 Y HN 0.318 nan 8.280 nan 0.000 0.486 39 P HA 0.315 nan 4.420 nan 0.000 0.284 39 P C -2.765 174.622 177.300 0.144 0.000 1.292 39 P CA -2.226 60.974 63.100 0.167 0.000 0.800 39 P CB 0.711 32.444 31.700 0.056 0.000 1.188 40 P HA 0.031 nan 4.420 nan 0.000 0.268 40 P C 1.233 178.590 177.300 0.095 0.000 1.208 40 P CA 0.245 63.422 63.100 0.128 0.000 0.777 40 P CB 0.140 31.918 31.700 0.129 0.000 0.875 41 Q N 3.071 122.926 119.800 0.092 0.000 1.978 41 Q HA -0.305 4.035 4.340 0.000 0.000 0.211 41 Q C 1.813 177.888 176.000 0.126 0.000 1.013 41 Q CA 2.098 57.965 55.803 0.105 0.000 0.869 41 Q CB -0.846 27.956 28.738 0.107 0.000 0.953 41 Q HN 0.575 nan 8.270 nan 0.000 0.415 42 K N 0.367 120.838 120.400 0.120 0.000 2.259 42 K HA -0.239 4.081 4.320 0.000 0.000 0.206 42 K C 1.038 177.716 176.600 0.130 0.000 1.044 42 K CA 1.989 58.352 56.287 0.125 0.000 0.931 42 K CB -0.232 32.331 32.500 0.105 0.000 0.726 42 K HN 0.249 nan 8.250 nan 0.000 0.467 43 D N 0.828 121.294 120.400 0.110 0.000 2.301 43 D HA 0.014 4.654 4.640 0.000 0.000 0.206 43 D C 2.048 178.354 176.300 0.010 0.000 0.979 43 D CA 0.357 54.412 54.000 0.092 0.000 0.874 43 D CB -0.045 40.830 40.800 0.125 0.000 0.968 43 D HN -0.005 nan 8.370 nan 0.000 0.510 44 V N 0.751 120.631 119.914 -0.056 0.000 2.357 44 V HA -0.268 3.852 4.120 0.000 0.000 0.257 44 V C 1.204 177.008 176.094 -0.483 0.000 1.082 44 V CA 1.539 63.644 62.300 -0.325 0.000 1.078 44 V CB -0.502 31.052 31.823 -0.449 0.000 0.663 44 V HN 0.154 nan 8.190 nan 0.000 0.455 45 F N -0.317 119.652 119.950 0.031 0.000 2.850 45 F HA 0.331 4.858 4.527 0.000 0.000 0.306 45 F C 1.462 177.281 175.800 0.030 0.000 1.162 45 F CA -0.394 57.684 58.000 0.130 0.000 1.327 45 F CB -0.417 38.679 39.000 0.159 0.000 0.953 45 F HN 0.041 nan 8.300 nan 0.000 0.507 46 N N 1.123 119.805 118.700 -0.030 0.000 2.188 46 N HA -0.129 4.611 4.740 0.000 0.000 0.184 46 N C 2.252 177.517 175.510 -0.408 0.000 1.018 46 N CA 1.197 54.056 53.050 -0.319 0.000 0.858 46 N CB -0.326 38.017 38.487 -0.239 0.000 0.989 46 N HN 0.330 nan 8.380 nan 0.000 0.426 47 A N 0.264 122.914 122.820 -0.283 0.000 1.997 47 A HA -0.159 4.161 4.320 0.000 0.000 0.221 47 A C 1.784 179.166 177.584 -0.336 0.000 1.172 47 A CA 1.300 53.138 52.037 -0.331 0.000 0.645 47 A CB -0.865 17.798 19.000 -0.562 0.000 0.813 47 A HN 0.259 nan 8.150 nan 0.000 0.454 48 F N -0.924 118.953 119.950 -0.121 0.000 2.335 48 F HA 0.085 4.612 4.527 0.000 0.000 0.296 48 F C 2.461 178.306 175.800 0.076 0.000 1.091 48 F CA 0.947 58.883 58.000 -0.107 0.000 1.399 48 F CB -0.283 38.515 39.000 -0.337 0.000 1.067 48 F HN 0.054 nan 8.300 nan 0.000 0.520 49 R N -0.343 120.199 120.500 0.070 0.000 2.073 49 R HA -0.118 4.222 4.340 0.000 0.000 0.234 49 R C 1.955 178.325 176.300 0.115 0.000 1.134 49 R CA 1.629 57.729 56.100 -0.000 0.000 0.952 49 R CB -0.601 29.542 30.300 -0.262 0.000 0.850 49 R HN 0.187 nan 8.270 nan 0.000 0.433 50 F N 0.280 120.339 119.950 0.182 0.000 2.293 50 F HA 0.017 4.544 4.527 0.000 0.000 0.297 50 F C 1.022 176.918 175.800 0.160 0.000 1.089 50 F CA 0.561 58.651 58.000 0.150 0.000 1.377 50 F CB -0.397 38.676 39.000 0.121 0.000 1.051 50 F HN -0.193 nan 8.300 nan 0.000 0.511 51 T N 0.718 115.490 114.554 0.362 0.000 3.053 51 T HA 0.272 4.622 4.350 0.000 0.000 0.363 51 T C -0.285 174.673 174.700 0.430 0.000 1.239 51 T CA -0.583 61.709 62.100 0.320 0.000 1.071 51 T CB 1.220 70.246 68.868 0.264 0.000 1.089 51 T HN -0.176 nan 8.240 nan 0.000 0.527 52 E N 2.096 122.460 120.200 0.274 0.000 2.404 52 E HA 0.152 4.502 4.350 0.000 0.000 0.261 52 E C 1.091 177.608 176.600 -0.138 0.000 1.074 52 E CA -0.557 55.922 56.400 0.130 0.000 0.917 52 E CB 0.441 30.172 29.700 0.051 0.000 0.965 52 E HN 0.465 nan 8.360 nan 0.000 0.433 53 L N 3.084 123.852 121.223 -0.758 0.000 2.081 53 L HA -0.176 4.164 4.340 0.000 0.000 0.212 53 L C 1.681 178.325 176.870 -0.376 0.000 1.080 53 L CA 2.086 56.352 54.840 -0.957 0.000 0.754 53 L CB -0.663 40.614 42.059 -1.304 0.000 0.893 53 L HN 0.802 nan 8.230 nan 0.000 0.433 54 G N -0.700 107.951 108.800 -0.247 0.000 2.422 54 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 54 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 54 G C 1.012 175.881 174.900 -0.052 0.000 1.146 54 G CA 0.875 45.907 45.100 -0.113 0.000 0.769 54 G HN 0.441 nan 8.290 nan 0.000 0.547 55 D N 0.339 120.720 120.400 -0.032 0.000 2.355 55 D HA 0.033 4.673 4.640 0.000 0.000 0.218 55 D C 1.130 177.445 176.300 0.025 0.000 1.004 55 D CA -0.041 53.967 54.000 0.012 0.000 0.880 55 D CB 0.053 40.877 40.800 0.040 0.000 0.911 55 D HN 0.139 nan 8.370 nan 0.000 0.528 56 V N 1.612 121.537 119.914 0.017 0.000 2.475 56 V HA -0.084 4.036 4.120 0.000 0.000 0.292 56 V C 1.398 177.505 176.094 0.020 0.000 1.003 56 V CA 0.585 62.901 62.300 0.026 0.000 1.120 56 V CB 0.452 32.288 31.823 0.021 0.000 0.937 56 V HN -0.028 nan 8.190 nan 0.000 0.476 57 K N 3.351 123.758 120.400 0.011 0.000 2.267 57 K HA 0.320 4.640 4.320 0.000 0.000 0.213 57 K C 0.070 176.668 176.600 -0.003 0.000 1.060 57 K CA 0.269 56.577 56.287 0.035 0.000 0.935 57 K CB 0.703 33.220 32.500 0.028 0.000 1.096 57 K HN 0.497 nan 8.250 nan 0.000 0.468 58 V N 1.610 121.499 119.914 -0.042 0.000 2.769 58 V HA 0.377 4.497 4.120 0.000 0.000 0.312 58 V C -0.733 175.251 176.094 -0.183 0.000 1.058 58 V CA -0.824 61.424 62.300 -0.086 0.000 0.952 58 V CB 2.153 34.000 31.823 0.040 0.000 1.019 58 V HN -0.105 nan 8.190 nan 0.000 0.445 59 V N 4.797 124.508 119.914 -0.337 0.000 2.524 59 V HA 0.500 4.620 4.120 0.000 0.000 0.297 59 V C -0.664 175.244 176.094 -0.310 0.000 1.035 59 V CA -0.238 61.830 62.300 -0.388 0.000 0.867 59 V CB 1.672 33.023 31.823 -0.787 0.000 1.004 59 V HN 0.674 nan 8.190 nan 0.000 0.426 60 I N 5.755 126.211 120.570 -0.190 0.000 2.362 60 I HA 0.434 4.604 4.170 0.000 0.000 0.289 60 I C -0.753 175.286 176.117 -0.131 0.000 0.994 60 I CA -0.678 60.477 61.300 -0.243 0.000 1.158 60 I CB 1.706 39.627 38.000 -0.132 0.000 1.315 60 I HN 0.318 nan 8.210 nan 0.000 0.451 61 L N 5.481 126.608 121.223 -0.160 0.000 2.312 61 L HA 0.697 5.037 4.340 0.000 0.000 0.281 61 L C 0.597 177.429 176.870 -0.063 0.000 1.070 61 L CA 0.288 55.072 54.840 -0.094 0.000 0.805 61 L CB 1.420 43.437 42.059 -0.071 0.000 1.174 61 L HN 0.684 nan 8.230 nan 0.000 0.434 62 G N 1.612 110.295 108.800 -0.195 0.000 2.685 62 G HA2 0.562 4.522 3.960 0.000 0.000 0.298 62 G HA3 0.562 4.522 3.960 0.000 0.000 0.298 62 G C -0.367 174.415 174.900 -0.197 0.000 1.277 62 G CA -0.355 44.508 45.100 -0.396 0.000 0.986 62 G HN 0.564 nan 8.290 nan 0.000 0.487 63 Q N -0.772 118.919 119.800 -0.182 0.000 1.900 63 Q HA 0.192 4.532 4.340 0.000 0.000 0.322 63 Q C -0.200 175.733 176.000 -0.111 0.000 0.959 63 Q CA 0.152 55.930 55.803 -0.042 0.000 0.866 63 Q CB 0.016 28.733 28.738 -0.035 0.000 1.196 63 Q HN 0.694 nan 8.270 nan 0.000 0.458 64 D N 0.519 120.842 120.400 -0.129 0.000 2.414 64 D HA 0.386 5.026 4.640 0.000 0.000 0.241 64 D C -2.627 173.495 176.300 -0.297 0.000 1.008 64 D CA -2.205 51.697 54.000 -0.165 0.000 1.001 64 D CB 0.236 41.014 40.800 -0.037 0.000 1.277 64 D HN -0.128 nan 8.370 nan 0.000 0.538 65 P HA 0.062 nan 4.420 nan 0.000 0.269 65 P C -0.632 176.497 177.300 -0.285 0.000 1.215 65 P CA 0.006 62.904 63.100 -0.337 0.000 0.780 65 P CB 0.005 31.585 31.700 -0.201 0.000 0.898 66 Y N 1.084 121.288 120.300 -0.161 0.000 2.632 66 Y HA 0.015 4.565 4.550 0.000 0.000 0.329 66 Y C 1.854 177.666 175.900 -0.147 0.000 1.174 66 Y CA 0.545 58.501 58.100 -0.241 0.000 1.469 66 Y CB -0.379 37.944 38.460 -0.227 0.000 1.242 66 Y HN 0.503 nan 8.280 nan 0.000 0.540 67 H N -0.204 118.977 119.070 0.186 0.000 2.592 67 H HA 0.403 4.959 4.556 0.000 0.000 0.291 67 H C 0.507 175.980 175.328 0.242 0.000 1.052 67 H CA -0.498 55.690 56.048 0.232 0.000 1.175 67 H CB -0.277 29.564 29.762 0.132 0.000 1.378 67 H HN 0.573 nan 8.280 nan 0.000 0.576 68 G N 0.794 109.670 108.800 0.126 0.000 2.420 68 G HA2 0.439 4.399 3.960 0.000 0.000 0.331 68 G HA3 0.439 4.399 3.960 0.000 0.000 0.331 68 G C -2.870 171.866 174.900 -0.273 0.000 1.168 68 G CA -2.280 42.856 45.100 0.059 0.000 0.936 68 G HN 0.057 nan 8.290 nan 0.000 0.479 69 P HA 0.153 nan 4.420 nan 0.000 0.268 69 P C 1.078 178.239 177.300 -0.231 0.000 1.204 69 P CA 1.292 64.227 63.100 -0.274 0.000 0.768 69 P CB 1.249 32.953 31.700 0.007 0.000 0.842 70 G N 2.611 111.258 108.800 -0.255 0.000 2.320 70 G HA2 -0.331 3.629 3.960 0.000 0.000 0.242 70 G HA3 -0.331 3.629 3.960 0.000 0.000 0.242 70 G C 0.994 175.830 174.900 -0.106 0.000 1.033 70 G CA 0.542 45.563 45.100 -0.132 0.000 0.620 70 G HN 0.526 nan 8.290 nan 0.000 0.517 71 Q N 0.770 120.476 119.800 -0.156 0.000 1.732 71 Q HA 0.389 4.729 4.340 0.000 0.000 0.350 71 Q C 2.010 178.059 176.000 0.081 0.000 0.976 71 Q CA 0.696 56.455 55.803 -0.074 0.000 0.895 71 Q CB -0.356 28.294 28.738 -0.146 0.000 0.934 71 Q HN 1.243 nan 8.270 nan 0.000 0.413 72 A N 1.655 124.532 122.820 0.095 0.000 2.624 72 A HA -0.076 4.244 4.320 0.000 0.000 0.231 72 A C 0.048 177.711 177.584 0.132 0.000 1.034 72 A CA 1.344 53.435 52.037 0.090 0.000 0.754 72 A CB -0.325 18.680 19.000 0.007 0.000 0.953 72 A HN 0.814 nan 8.150 nan 0.000 0.509 73 H N -1.104 118.004 119.070 0.063 0.000 3.359 73 H HA 0.444 5.000 4.556 0.000 0.000 0.258 73 H C 0.582 175.956 175.328 0.076 0.000 1.164 73 H CA 0.314 56.416 56.048 0.091 0.000 1.008 73 H CB -0.303 29.559 29.762 0.168 0.000 2.548 73 H HN 1.784 nan 8.280 nan 0.000 0.733 74 G N 0.186 108.888 108.800 -0.164 0.000 2.278 74 G HA2 -0.191 3.769 3.960 0.000 0.000 0.210 74 G HA3 -0.191 3.769 3.960 0.000 0.000 0.210 74 G C -0.296 174.462 174.900 -0.236 0.000 1.000 74 G CA -0.035 44.972 45.100 -0.154 0.000 0.635 74 G HN 0.343 nan 8.290 nan 0.000 0.495 75 L N 0.913 121.924 121.223 -0.352 0.000 2.333 75 L HA 0.879 5.219 4.340 0.000 0.000 0.269 75 L C 0.842 177.544 176.870 -0.280 0.000 1.010 75 L CA -0.784 53.907 54.840 -0.248 0.000 0.818 75 L CB 1.921 43.913 42.059 -0.111 0.000 1.306 75 L HN 0.302 nan 8.230 nan 0.000 0.430 76 A N 0.995 123.685 122.820 -0.217 0.000 2.445 76 A HA 0.465 4.785 4.320 0.000 0.000 0.242 76 A C 0.498 178.024 177.584 -0.096 0.000 1.075 76 A CA 0.156 52.009 52.037 -0.307 0.000 0.777 76 A CB -0.388 18.436 19.000 -0.294 0.000 1.013 76 A HN 0.773 nan 8.150 nan 0.000 0.493 77 F N 0.364 120.245 119.950 -0.114 0.000 2.621 77 F HA -0.278 4.249 4.527 0.000 0.000 0.611 77 F C 1.602 177.469 175.800 0.111 0.000 0.495 77 F CA 1.852 59.877 58.000 0.042 0.000 0.699 77 F CB -1.779 37.251 39.000 0.050 0.000 1.600 77 F HN 0.681 nan 8.300 nan 0.000 0.255 78 S N 0.834 116.630 115.700 0.161 0.000 2.563 78 S HA 0.453 4.923 4.470 0.000 0.000 0.284 78 S C -0.063 174.668 174.600 0.217 0.000 1.331 78 S CA -0.003 58.254 58.200 0.096 0.000 1.047 78 S CB 0.609 63.801 63.200 -0.013 0.000 0.859 78 S HN 0.776 nan 8.310 nan 0.000 0.514 79 V N 2.974 123.071 119.914 0.305 0.000 3.155 79 V HA 0.691 4.811 4.120 0.000 0.000 0.313 79 V C -0.018 176.372 176.094 0.494 0.000 1.162 79 V CA -1.453 61.059 62.300 0.354 0.000 1.048 79 V CB 1.256 33.130 31.823 0.085 0.000 1.092 79 V HN 0.870 nan 8.190 nan 0.000 0.447 80 R N 1.023 121.723 120.500 0.334 0.000 2.641 80 R HA 0.392 4.732 4.340 0.000 0.000 0.269 80 R C -2.490 173.855 176.300 0.075 0.000 1.074 80 R CA -1.362 54.828 56.100 0.149 0.000 1.133 80 R CB 0.412 30.736 30.300 0.040 0.000 1.029 80 R HN 0.553 nan 8.270 nan 0.000 0.488 81 P HA 0.082 nan 4.420 nan 0.000 0.275 81 P C 0.534 177.800 177.300 -0.056 0.000 1.228 81 P CA 0.264 63.314 63.100 -0.084 0.000 0.786 81 P CB 0.780 32.309 31.700 -0.285 0.000 0.927 82 G N 1.430 110.224 108.800 -0.010 0.000 2.234 82 G HA2 -0.178 3.782 3.960 0.000 0.000 0.235 82 G HA3 -0.178 3.782 3.960 0.000 0.000 0.235 82 G C 0.069 174.965 174.900 -0.007 0.000 0.997 82 G CA -0.406 44.685 45.100 -0.015 0.000 0.623 82 G HN 0.458 nan 8.290 nan 0.000 0.514 83 I N 2.134 122.704 120.570 -0.000 0.000 2.472 83 I HA 0.605 4.775 4.170 0.000 0.000 0.290 83 I C 1.215 177.324 176.117 -0.014 0.000 1.016 83 I CA -0.439 60.849 61.300 -0.021 0.000 1.348 83 I CB 1.009 38.985 38.000 -0.039 0.000 1.417 83 I HN 0.395 nan 8.210 nan 0.000 0.521 84 A N 6.969 129.768 122.820 -0.036 0.000 2.477 84 A HA 0.284 4.604 4.320 0.000 0.000 0.246 84 A C 0.315 177.867 177.584 -0.055 0.000 1.078 84 A CA -0.281 51.739 52.037 -0.029 0.000 0.770 84 A CB -0.186 18.793 19.000 -0.035 0.000 1.011 84 A HN 0.640 nan 8.150 nan 0.000 0.494 85 I N 3.981 124.538 120.570 -0.021 0.000 2.662 85 I HA 0.056 4.226 4.170 0.000 0.000 0.285 85 I C -1.736 174.327 176.117 -0.090 0.000 1.161 85 I CA -0.950 60.321 61.300 -0.048 0.000 1.415 85 I CB 0.360 38.366 38.000 0.010 0.000 1.385 85 I HN 0.460 nan 8.210 nan 0.000 0.552 86 P HA 0.152 nan 4.420 nan 0.000 0.271 86 P C -2.053 175.209 177.300 -0.064 0.000 1.216 86 P CA -1.255 61.763 63.100 -0.137 0.000 0.776 86 P CB 0.152 31.715 31.700 -0.228 0.000 0.881 87 P HA -0.271 nan 4.420 nan 0.000 0.216 87 P C 1.490 178.768 177.300 -0.035 0.000 1.167 87 P CA 1.952 65.045 63.100 -0.011 0.000 0.933 87 P CB -0.349 31.358 31.700 0.011 0.000 0.793 88 S N -1.236 114.467 115.700 0.004 0.000 2.407 88 S HA -0.186 4.284 4.470 0.000 0.000 0.235 88 S C 1.768 176.245 174.600 -0.204 0.000 1.036 88 S CA 1.260 59.430 58.200 -0.050 0.000 1.013 88 S CB -0.984 62.343 63.200 0.211 0.000 0.820 88 S HN 0.057 nan 8.310 nan 0.000 0.476 89 L N 1.051 122.182 121.223 -0.152 0.000 2.127 89 L HA 0.172 4.512 4.340 0.000 0.000 0.203 89 L C 1.956 178.568 176.870 -0.429 0.000 1.080 89 L CA 1.165 55.804 54.840 -0.336 0.000 0.768 89 L CB -0.783 41.075 42.059 -0.334 0.000 0.924 89 L HN 0.240 nan 8.230 nan 0.000 0.444 90 L N 0.471 121.539 121.223 -0.257 0.000 1.997 90 L HA -0.285 4.055 4.340 0.000 0.000 0.216 90 L C 2.204 179.098 176.870 0.039 0.000 1.074 90 L CA 1.965 56.755 54.840 -0.082 0.000 0.763 90 L CB -1.259 40.805 42.059 0.009 0.000 0.890 90 L HN 0.379 nan 8.230 nan 0.000 0.434 91 N N -0.788 117.912 118.700 0.001 0.000 2.149 91 N HA -0.197 4.543 4.740 0.000 0.000 0.188 91 N C 1.830 177.440 175.510 0.167 0.000 1.019 91 N CA 1.920 55.041 53.050 0.118 0.000 0.857 91 N CB -0.343 38.066 38.487 -0.129 0.000 0.997 91 N HN 0.431 nan 8.380 nan 0.000 0.426 92 M N -0.814 118.755 119.600 -0.052 0.000 2.159 92 M HA -0.154 4.326 4.480 0.000 0.000 0.263 92 M C 1.397 177.756 176.300 0.098 0.000 1.063 92 M CA 1.098 56.429 55.300 0.051 0.000 1.110 92 M CB -0.196 32.363 32.600 -0.068 0.000 1.374 92 M HN 0.111 nan 8.290 nan 0.000 0.411 93 Y N 0.810 121.120 120.300 0.017 0.000 2.224 93 Y HA -0.177 4.373 4.550 0.000 0.000 0.289 93 Y C 2.230 178.174 175.900 0.074 0.000 1.146 93 Y CA 1.169 59.315 58.100 0.076 0.000 1.182 93 Y CB -0.730 37.813 38.460 0.140 0.000 0.983 93 Y HN 0.219 nan 8.280 nan 0.000 0.524 94 K N -0.276 120.283 120.400 0.265 0.000 2.097 94 K HA -0.186 4.134 4.320 0.000 0.000 0.205 94 K C 2.027 178.671 176.600 0.074 0.000 1.050 94 K CA 1.409 57.794 56.287 0.164 0.000 0.938 94 K CB -0.071 32.528 32.500 0.165 0.000 0.718 94 K HN 0.098 nan 8.250 nan 0.000 0.442 95 E N 1.429 121.699 120.200 0.116 0.000 2.072 95 E HA -0.133 4.217 4.350 0.000 0.000 0.191 95 E C 1.743 178.205 176.600 -0.230 0.000 0.985 95 E CA 1.094 57.478 56.400 -0.028 0.000 0.801 95 E CB -0.185 29.468 29.700 -0.079 0.000 0.750 95 E HN 0.173 nan 8.360 nan 0.000 0.452 96 L N 0.422 121.368 121.223 -0.462 0.000 2.131 96 L HA -0.158 4.183 4.340 0.000 0.000 0.210 96 L C 2.379 178.894 176.870 -0.591 0.000 1.092 96 L CA 1.504 55.812 54.840 -0.887 0.000 0.759 96 L CB -0.333 40.769 42.059 -1.596 0.000 0.903 96 L HN 0.219 nan 8.230 nan 0.000 0.435 97 E N 0.012 120.130 120.200 -0.137 0.000 2.072 97 E HA -0.160 4.190 4.350 0.000 0.000 0.190 97 E C 1.747 178.373 176.600 0.043 0.000 0.982 97 E CA 1.260 57.773 56.400 0.187 0.000 0.803 97 E CB -0.126 29.701 29.700 0.211 0.000 0.755 97 E HN 0.617 nan 8.360 nan 0.000 0.453 98 N N -0.140 118.541 118.700 -0.031 0.000 2.396 98 N HA -0.088 4.652 4.740 0.000 0.000 0.180 98 N C 1.654 177.133 175.510 -0.050 0.000 1.028 98 N CA 1.389 54.412 53.050 -0.045 0.000 0.893 98 N CB 0.178 38.618 38.487 -0.078 0.000 0.967 98 N HN 0.171 nan 8.380 nan 0.000 0.440 99 T N -1.872 112.634 114.554 -0.079 0.000 3.018 99 T HA 0.263 4.613 4.350 0.000 0.000 0.246 99 T C 0.667 175.345 174.700 -0.038 0.000 1.026 99 T CA -0.001 62.059 62.100 -0.066 0.000 1.081 99 T CB 0.181 68.993 68.868 -0.093 0.000 0.970 99 T HN -0.062 nan 8.240 nan 0.000 0.475 100 I N 3.334 123.872 120.570 -0.052 0.000 2.336 100 I HA 0.408 4.578 4.170 0.000 0.000 0.292 100 I C -2.651 173.520 176.117 0.091 0.000 0.991 100 I CA -2.940 58.373 61.300 0.021 0.000 1.227 100 I CB 1.829 39.826 38.000 -0.005 0.000 1.366 100 I HN -0.025 nan 8.210 nan 0.000 0.466 101 P HA 0.207 nan 4.420 nan 0.000 0.276 101 P C 0.787 178.148 177.300 0.102 0.000 1.235 101 P CA 0.242 63.389 63.100 0.078 0.000 0.772 101 P CB 1.053 32.787 31.700 0.058 0.000 0.871 102 G N 2.445 111.295 108.800 0.083 0.000 2.320 102 G HA2 -0.309 3.651 3.960 0.000 0.000 0.242 102 G HA3 -0.309 3.651 3.960 0.000 0.000 0.242 102 G C 0.155 175.102 174.900 0.079 0.000 1.033 102 G CA -0.223 44.917 45.100 0.067 0.000 0.620 102 G HN 0.547 nan 8.290 nan 0.000 0.517 103 F N 2.308 122.258 119.950 0.000 0.000 2.553 103 F HA 0.526 5.053 4.527 0.000 0.000 0.356 103 F C 0.682 176.458 175.800 -0.041 0.000 1.142 103 F CA 1.545 59.537 58.000 -0.013 0.000 1.322 103 F CB 1.220 40.211 39.000 -0.015 0.000 1.126 103 F HN 0.264 nan 8.300 nan 0.000 0.599 104 T N 5.715 119.750 114.554 -0.865 0.000 2.942 104 T HA 0.283 4.633 4.350 0.000 0.000 0.327 104 T C -0.815 173.399 174.700 -0.811 0.000 1.360 104 T CA -0.895 60.883 62.100 -0.538 0.000 1.055 104 T CB 0.903 69.590 68.868 -0.301 0.000 1.261 104 T HN 0.774 nan 8.240 nan 0.000 0.485 105 R N 3.311 123.558 120.500 -0.423 0.000 2.504 105 R HA 0.106 4.446 4.340 0.000 0.000 0.291 105 R C -1.489 174.536 176.300 -0.458 0.000 0.974 105 R CA -0.832 55.021 56.100 -0.412 0.000 1.077 105 R CB 0.579 30.783 30.300 -0.159 0.000 0.926 105 R HN 0.495 nan 8.270 nan 0.000 0.407 106 P HA -0.104 nan 4.420 nan 0.000 0.220 106 P C -0.022 177.093 177.300 -0.308 0.000 1.152 106 P CA 1.226 64.018 63.100 -0.513 0.000 0.812 106 P CB 0.096 31.341 31.700 -0.758 0.000 0.792 107 N N -2.957 115.629 118.700 -0.190 0.000 2.994 107 N HA -0.201 4.539 4.740 0.000 0.000 0.221 107 N C -0.318 175.240 175.510 0.079 0.000 0.900 107 N CA 1.580 54.614 53.050 -0.026 0.000 1.008 107 N CB -2.581 35.906 38.487 -0.000 0.000 1.053 107 N HN 0.485 nan 8.380 nan 0.000 0.580 108 H N -4.231 114.899 119.070 0.099 0.000 3.016 108 H HA 0.710 5.266 4.556 0.000 0.000 0.362 108 H C 0.682 176.136 175.328 0.209 0.000 1.233 108 H CA -0.624 55.496 56.048 0.120 0.000 1.124 108 H CB 1.435 31.249 29.762 0.086 0.000 1.850 108 H HN 0.244 nan 8.280 nan 0.000 0.549 109 G N 0.499 109.499 108.800 0.334 0.000 3.523 109 G HA2 0.009 3.969 3.960 0.000 0.000 0.270 109 G HA3 0.009 3.969 3.960 0.000 0.000 0.270 109 G C -0.938 174.138 174.900 0.292 0.000 1.134 109 G CA -0.191 45.047 45.100 0.229 0.000 0.825 109 G HN 0.550 nan 8.290 nan 0.000 0.534 110 Y N 1.981 122.512 120.300 0.386 0.000 2.650 110 Y HA 0.432 4.982 4.550 0.000 0.000 0.343 110 Y C 0.483 176.462 175.900 0.132 0.000 1.078 110 Y CA -1.261 56.956 58.100 0.195 0.000 1.356 110 Y CB 0.212 38.661 38.460 -0.019 0.000 1.204 110 Y HN 0.047 nan 8.280 nan 0.000 0.508 111 L N 4.965 125.973 121.223 -0.358 0.000 2.648 111 L HA 0.311 4.651 4.340 0.000 0.000 0.238 111 L C 1.224 177.860 176.870 -0.390 0.000 1.316 111 L CA 0.099 54.664 54.840 -0.459 0.000 1.241 111 L CB 0.089 41.721 42.059 -0.711 0.000 1.499 111 L HN 0.578 nan 8.230 nan 0.000 0.411 112 E N 0.565 120.450 120.200 -0.525 0.000 2.340 112 E HA -0.086 4.264 4.350 0.000 0.000 0.194 112 E C 1.611 178.103 176.600 -0.179 0.000 0.996 112 E CA 0.764 56.895 56.400 -0.449 0.000 0.869 112 E CB 0.471 29.852 29.700 -0.532 0.000 0.835 112 E HN 0.704 nan 8.360 nan 0.000 0.493 113 S N 0.077 115.767 115.700 -0.017 0.000 2.428 113 S HA -0.109 4.361 4.470 0.000 0.000 0.230 113 S C 1.330 176.091 174.600 0.269 0.000 1.014 113 S CA 0.448 58.724 58.200 0.125 0.000 0.957 113 S CB -0.386 62.933 63.200 0.199 0.000 0.784 113 S HN 0.358 nan 8.310 nan 0.000 0.499 114 W N 2.186 123.490 121.300 0.006 0.000 2.407 114 W HA 0.308 4.968 4.660 0.000 0.000 0.305 114 W C 2.906 179.428 176.519 0.005 0.000 1.196 114 W CA -0.172 57.182 57.345 0.015 0.000 1.311 114 W CB -1.284 28.252 29.460 0.127 0.000 1.135 114 W HN 0.360 nan 8.180 nan 0.000 0.514 115 A N 0.293 123.280 122.820 0.278 0.000 1.930 115 A HA -0.134 4.186 4.320 0.000 0.000 0.217 115 A C 2.040 179.725 177.584 0.170 0.000 1.175 115 A CA 1.139 53.308 52.037 0.221 0.000 0.627 115 A CB -0.546 18.622 19.000 0.280 0.000 0.815 115 A HN 0.129 nan 8.150 nan 0.000 0.443 116 R N -0.225 120.335 120.500 0.099 0.000 2.285 116 R HA -0.034 4.306 4.340 0.000 0.000 0.213 116 R C 1.282 177.618 176.300 0.061 0.000 1.068 116 R CA 0.921 57.065 56.100 0.073 0.000 1.004 116 R CB -0.174 30.135 30.300 0.016 0.000 0.873 116 R HN 0.707 nan 8.270 nan 0.000 0.467 117 Q N -1.035 118.792 119.800 0.046 0.000 2.319 117 Q HA 0.145 4.485 4.340 0.000 0.000 0.209 117 Q C 0.485 176.472 176.000 -0.023 0.000 0.884 117 Q CA 0.522 56.316 55.803 -0.016 0.000 0.938 117 Q CB 1.298 29.977 28.738 -0.099 0.000 1.098 117 Q HN 0.464 nan 8.270 nan 0.000 0.517 118 G N 0.618 109.432 108.800 0.024 0.000 2.151 118 G HA2 -0.153 3.807 3.960 0.000 0.000 0.140 118 G HA3 -0.153 3.807 3.960 0.000 0.000 0.140 118 G C -0.245 174.670 174.900 0.025 0.000 1.020 118 G CA -0.425 44.691 45.100 0.027 0.000 0.688 118 G HN 0.105 nan 8.290 nan 0.000 0.500 119 V N 1.374 121.324 119.914 0.061 0.000 2.328 119 V HA 0.584 4.704 4.120 0.000 0.000 0.278 119 V C 0.382 176.551 176.094 0.124 0.000 1.021 119 V CA -0.895 61.461 62.300 0.094 0.000 0.838 119 V CB 1.495 33.426 31.823 0.180 0.000 0.999 119 V HN 0.287 nan 8.190 nan 0.000 0.447 120 L N 6.778 128.031 121.223 0.050 0.000 2.342 120 L HA 0.363 4.703 4.340 0.000 0.000 0.285 120 L C 0.043 176.904 176.870 -0.016 0.000 1.095 120 L CA 0.362 55.206 54.840 0.007 0.000 0.843 120 L CB 0.388 42.425 42.059 -0.036 0.000 1.201 120 L HN 0.557 nan 8.230 nan 0.000 0.445 121 L N 6.640 127.869 121.223 0.009 0.000 2.422 121 L HA 0.279 4.619 4.340 0.000 0.000 0.256 121 L C -0.417 176.371 176.870 -0.136 0.000 1.202 121 L CA -0.238 54.609 54.840 0.013 0.000 1.119 121 L CB 0.207 42.318 42.059 0.086 0.000 1.383 121 L HN 0.494 nan 8.230 nan 0.000 0.411 122 L N 1.760 122.875 121.223 -0.180 0.000 2.272 122 L HA 0.482 4.822 4.340 0.000 0.000 0.289 122 L C -0.092 176.646 176.870 -0.221 0.000 1.032 122 L CA -0.115 54.570 54.840 -0.259 0.000 0.810 122 L CB 0.737 42.611 42.059 -0.307 0.000 1.205 122 L HN 0.264 nan 8.230 nan 0.000 0.422 123 N N 2.361 120.908 118.700 -0.256 0.000 2.525 123 N HA 0.130 4.870 4.740 0.000 0.000 0.271 123 N C 1.044 176.466 175.510 -0.145 0.000 1.194 123 N CA 0.579 53.489 53.050 -0.233 0.000 0.964 123 N CB 1.641 39.950 38.487 -0.296 0.000 1.126 123 N HN 0.827 nan 8.380 nan 0.000 0.452 124 T N -1.995 112.519 114.554 -0.067 0.000 2.821 124 T HA -0.012 4.338 4.350 0.000 0.000 0.267 124 T C 0.941 175.673 174.700 0.055 0.000 1.046 124 T CA 0.695 62.804 62.100 0.015 0.000 1.139 124 T CB 0.039 68.948 68.868 0.069 0.000 0.871 124 T HN 0.196 nan 8.240 nan 0.000 0.454 125 V N 2.076 121.980 119.914 -0.016 0.000 2.448 125 V HA 0.401 4.521 4.120 0.000 0.000 0.295 125 V C 0.790 176.633 176.094 -0.418 0.000 1.025 125 V CA -0.781 61.474 62.300 -0.074 0.000 0.859 125 V CB 1.772 33.629 31.823 0.056 0.000 0.988 125 V HN 0.330 nan 8.190 nan 0.000 0.431 126 L N 3.379 123.988 121.223 -1.023 0.000 2.592 126 L HA 0.215 4.555 4.340 0.000 0.000 0.227 126 L C 0.823 177.226 176.870 -0.777 0.000 1.127 126 L CA 0.466 54.668 54.840 -1.064 0.000 0.884 126 L CB -0.169 40.978 42.059 -1.520 0.000 1.065 126 L HN 0.897 nan 8.230 nan 0.000 0.457 127 T N -3.609 110.635 114.554 -0.518 0.000 2.843 127 T HA 0.672 5.022 4.350 0.000 0.000 0.302 127 T C -0.853 173.803 174.700 -0.074 0.000 1.232 127 T CA -0.694 61.333 62.100 -0.122 0.000 1.009 127 T CB 2.777 71.765 68.868 0.201 0.000 1.254 127 T HN -0.205 nan 8.240 nan 0.000 0.504 128 V N -0.243 119.528 119.914 -0.238 0.000 3.232 128 V HA 0.653 4.774 4.120 0.000 0.000 0.303 128 V C -1.517 174.270 176.094 -0.512 0.000 1.311 128 V CA -1.212 60.836 62.300 -0.419 0.000 1.061 128 V CB 2.425 34.189 31.823 -0.099 0.000 1.085 128 V HN 1.024 nan 8.190 nan 0.000 0.447 129 R N 2.800 123.032 120.500 -0.446 0.000 2.207 129 R HA 0.654 4.994 4.340 0.000 0.000 0.334 129 R C 0.133 176.346 176.300 -0.145 0.000 1.013 129 R CA 0.085 56.017 56.100 -0.280 0.000 0.858 129 R CB 1.366 31.566 30.300 -0.167 0.000 1.094 129 R HN 0.985 nan 8.270 nan 0.000 0.457 130 A N 2.085 124.783 122.820 -0.203 0.000 2.608 130 A HA 0.186 4.506 4.320 0.000 0.000 0.239 130 A C 1.481 179.072 177.584 0.010 0.000 1.018 130 A CA 1.315 53.321 52.037 -0.052 0.000 0.766 130 A CB -0.422 18.440 19.000 -0.229 0.000 0.928 130 A HN 1.029 nan 8.150 nan 0.000 0.512 131 G N 1.544 110.386 108.800 0.071 0.000 2.417 131 G HA2 -0.293 3.667 3.960 0.000 0.000 0.233 131 G HA3 -0.293 3.667 3.960 0.000 0.000 0.233 131 G C 0.334 175.049 174.900 -0.310 0.000 1.103 131 G CA 0.711 45.747 45.100 -0.106 0.000 0.647 131 G HN 1.069 nan 8.290 nan 0.000 0.512 132 Q N 1.567 121.261 119.800 -0.176 0.000 2.421 132 Q HA 0.679 5.019 4.340 0.000 0.000 0.242 132 Q C 0.408 176.355 176.000 -0.088 0.000 1.024 132 Q CA 0.121 55.836 55.803 -0.147 0.000 0.891 132 Q CB 1.479 30.174 28.738 -0.071 0.000 1.222 132 Q HN 0.799 nan 8.270 nan 0.000 0.483 133 A N 1.982 124.740 122.820 -0.103 0.000 2.445 133 A HA 0.056 4.376 4.320 0.000 0.000 0.242 133 A C 0.308 177.986 177.584 0.157 0.000 1.075 133 A CA 0.086 52.201 52.037 0.130 0.000 0.777 133 A CB 0.004 19.109 19.000 0.175 0.000 1.013 133 A HN 0.993 nan 8.150 nan 0.000 0.493 134 H N 0.730 119.818 119.070 0.029 0.000 2.713 134 H HA -0.208 4.348 4.556 0.000 0.000 0.311 134 H C 1.204 176.556 175.328 0.040 0.000 1.175 134 H CA 0.693 56.753 56.048 0.020 0.000 1.143 134 H CB -0.780 28.978 29.762 -0.008 0.000 1.434 134 H HN 0.921 nan 8.280 nan 0.000 0.418 135 S N -1.688 114.042 115.700 0.050 0.000 2.517 135 S HA 0.029 4.499 4.470 0.000 0.000 0.214 135 S C 1.026 175.727 174.600 0.168 0.000 0.991 135 S CA 0.159 58.394 58.200 0.058 0.000 0.906 135 S CB 0.108 63.326 63.200 0.030 0.000 0.789 135 S HN 0.692 nan 8.310 nan 0.000 0.513 136 H N 1.099 120.158 119.070 -0.018 0.000 2.507 136 H HA 0.560 5.116 4.556 0.000 0.000 0.294 136 H C 0.728 176.065 175.328 0.014 0.000 1.064 136 H CA -0.367 55.700 56.048 0.031 0.000 1.138 136 H CB 0.426 30.275 29.762 0.146 0.000 1.515 136 H HN 0.515 nan 8.280 nan 0.000 0.547 137 A N 0.285 123.085 122.820 -0.034 0.000 2.351 137 A HA 0.281 4.601 4.320 0.000 0.000 0.257 137 A C 1.034 178.581 177.584 -0.062 0.000 1.087 137 A CA 0.065 52.023 52.037 -0.132 0.000 0.798 137 A CB 0.267 18.974 19.000 -0.487 0.000 1.033 137 A HN 0.453 nan 8.150 nan 0.000 0.488 138 S N -0.715 114.965 115.700 -0.035 0.000 3.490 138 S HA -0.161 4.309 4.470 0.000 0.000 0.301 138 S C 0.580 175.135 174.600 -0.075 0.000 1.233 138 S CA 1.028 59.203 58.200 -0.041 0.000 0.914 138 S CB -1.751 61.426 63.200 -0.039 0.000 1.047 138 S HN 0.838 nan 8.310 nan 0.000 0.602 139 L N -0.078 121.085 121.223 -0.100 0.000 2.357 139 L HA 0.498 4.838 4.340 0.000 0.000 0.211 139 L C 1.757 178.476 176.870 -0.252 0.000 1.075 139 L CA 1.831 56.542 54.840 -0.215 0.000 0.830 139 L CB 0.185 42.050 42.059 -0.323 0.000 0.996 139 L HN 0.687 nan 8.230 nan 0.000 0.467 140 G N -3.033 105.666 108.800 -0.170 0.000 2.370 140 G HA2 -0.247 3.713 3.960 0.000 0.000 0.174 140 G HA3 -0.247 3.713 3.960 0.000 0.000 0.174 140 G C 0.724 175.653 174.900 0.049 0.000 1.002 140 G CA 0.046 45.094 45.100 -0.087 0.000 0.730 140 G HN 0.271 nan 8.290 nan 0.000 0.497 141 W N 1.179 122.544 121.300 0.108 0.000 2.335 141 W HA 0.101 4.761 4.660 0.000 0.000 0.311 141 W C 2.442 179.098 176.519 0.227 0.000 1.213 141 W CA 1.462 58.914 57.345 0.179 0.000 1.274 141 W CB 0.052 29.569 29.460 0.094 0.000 1.148 141 W HN 0.375 nan 8.180 nan 0.000 0.498 142 E N -0.400 120.020 120.200 0.367 0.000 2.058 142 E HA -0.206 4.144 4.350 0.000 0.000 0.194 142 E C 1.947 178.654 176.600 0.179 0.000 0.997 142 E CA 2.290 58.822 56.400 0.221 0.000 0.801 142 E CB -0.932 28.849 29.700 0.135 0.000 0.746 142 E HN 0.056 nan 8.360 nan 0.000 0.450 143 T N 0.859 115.483 114.554 0.117 0.000 2.653 143 T HA -0.226 4.124 4.350 0.000 0.000 0.268 143 T C 1.394 176.213 174.700 0.198 0.000 1.035 143 T CA 1.490 63.578 62.100 -0.020 0.000 1.154 143 T CB -0.451 68.172 68.868 -0.409 0.000 0.862 143 T HN 0.129 nan 8.240 nan 0.000 0.441 144 F N 2.488 122.640 119.950 0.337 0.000 2.000 144 F HA -0.171 4.356 4.527 0.000 0.000 0.295 144 F C 2.800 178.802 175.800 0.336 0.000 1.159 144 F CA 2.122 60.428 58.000 0.511 0.000 1.171 144 F CB -1.369 38.065 39.000 0.723 0.000 0.971 144 F HN 0.254 nan 8.300 nan 0.000 0.479 145 T N -1.830 112.759 114.554 0.059 0.000 2.869 145 T HA -0.230 4.120 4.350 0.000 0.000 0.270 145 T C 1.690 176.362 174.700 -0.048 0.000 1.082 145 T CA 1.609 63.648 62.100 -0.103 0.000 1.123 145 T CB -0.775 68.120 68.868 0.045 0.000 0.856 145 T HN 0.283 nan 8.240 nan 0.000 0.499 146 D N 1.482 121.892 120.400 0.018 0.000 2.077 146 D HA -0.044 4.596 4.640 0.000 0.000 0.193 146 D C 2.104 178.410 176.300 0.010 0.000 0.989 146 D CA 1.367 55.376 54.000 0.014 0.000 0.831 146 D CB -0.408 40.404 40.800 0.020 0.000 0.979 146 D HN 0.381 nan 8.370 nan 0.000 0.449 147 K N 0.533 120.942 120.400 0.015 0.000 2.015 147 K HA -0.158 4.162 4.320 0.000 0.000 0.216 147 K C 2.068 178.675 176.600 0.011 0.000 1.052 147 K CA 1.215 57.520 56.287 0.029 0.000 0.937 147 K CB -0.808 31.734 32.500 0.070 0.000 0.719 147 K HN -0.040 nan 8.250 nan 0.000 0.446 148 V N 0.945 120.794 119.914 -0.108 0.000 2.313 148 V HA -0.328 3.792 4.120 0.000 0.000 0.253 148 V C 2.266 178.441 176.094 0.135 0.000 1.070 148 V CA 2.315 64.597 62.300 -0.029 0.000 1.057 148 V CB -0.422 31.280 31.823 -0.202 0.000 0.653 148 V HN 0.354 nan 8.190 nan 0.000 0.450 149 I N -0.266 120.354 120.570 0.083 0.000 2.179 149 I HA -0.249 3.921 4.170 0.000 0.000 0.242 149 I C 2.733 178.930 176.117 0.133 0.000 1.088 149 I CA 1.825 63.209 61.300 0.139 0.000 1.357 149 I CB -0.516 37.542 38.000 0.098 0.000 1.051 149 I HN 0.433 nan 8.210 nan 0.000 0.409 150 S N 1.419 117.173 115.700 0.090 0.000 2.359 150 S HA -0.225 4.245 4.470 0.000 0.000 0.223 150 S C 2.132 176.813 174.600 0.135 0.000 1.039 150 S CA 1.527 59.779 58.200 0.086 0.000 1.042 150 S CB -0.597 62.646 63.200 0.072 0.000 0.915 150 S HN 0.350 nan 8.310 nan 0.000 0.439 151 L N 0.758 122.079 121.223 0.163 0.000 1.978 151 L HA -0.196 4.144 4.340 0.000 0.000 0.218 151 L C 2.627 179.633 176.870 0.227 0.000 1.075 151 L CA 2.212 57.175 54.840 0.205 0.000 0.767 151 L CB -0.879 41.299 42.059 0.199 0.000 0.890 151 L HN 0.420 nan 8.230 nan 0.000 0.434 152 I N -0.074 120.626 120.570 0.216 0.000 2.163 152 I HA -0.327 3.843 4.170 0.000 0.000 0.243 152 I C 2.381 178.585 176.117 0.146 0.000 1.085 152 I CA 1.715 63.120 61.300 0.175 0.000 1.347 152 I CB -0.578 37.536 38.000 0.191 0.000 1.044 152 I HN 0.382 nan 8.210 nan 0.000 0.408 153 N N 1.061 119.820 118.700 0.098 0.000 2.137 153 N HA -0.303 4.437 4.740 0.000 0.000 0.190 153 N C 1.827 177.487 175.510 0.250 0.000 1.017 153 N CA 1.851 54.945 53.050 0.073 0.000 0.859 153 N CB -0.175 38.322 38.487 0.016 0.000 1.002 153 N HN 0.505 nan 8.380 nan 0.000 0.428 154 Q N -2.058 117.859 119.800 0.196 0.000 2.396 154 Q HA -0.020 4.320 4.340 0.000 0.000 0.209 154 Q C 0.589 176.626 176.000 0.060 0.000 0.906 154 Q CA 0.600 56.485 55.803 0.136 0.000 0.927 154 Q CB 0.114 28.925 28.738 0.122 0.000 1.069 154 Q HN 0.546 nan 8.270 nan 0.000 0.523 155 H N -0.702 118.432 119.070 0.106 0.000 2.755 155 H HA 0.330 4.886 4.556 0.000 0.000 0.273 155 H C -0.300 175.080 175.328 0.087 0.000 1.055 155 H CA -0.216 55.874 56.048 0.070 0.000 1.191 155 H CB 0.708 30.487 29.762 0.029 0.000 1.536 155 H HN -0.071 nan 8.280 nan 0.000 0.529 156 R N 0.412 121.068 120.500 0.259 0.000 2.930 156 R HA 0.472 4.812 4.340 0.000 0.000 0.257 156 R C -0.730 175.812 176.300 0.403 0.000 1.107 156 R CA -0.841 55.430 56.100 0.285 0.000 0.999 156 R CB 1.708 32.168 30.300 0.268 0.000 1.209 156 R HN 0.220 nan 8.270 nan 0.000 0.486 157 E N -1.568 118.816 120.200 0.307 0.000 2.321 157 E HA 0.436 4.787 4.350 0.000 0.000 0.278 157 E C -0.167 176.564 176.600 0.218 0.000 0.902 157 E CA -0.014 56.438 56.400 0.087 0.000 0.758 157 E CB 1.545 31.254 29.700 0.016 0.000 1.213 157 E HN 0.673 nan 8.360 nan 0.000 0.426 158 G N 1.840 110.779 108.800 0.232 0.000 2.198 158 G HA2 -0.194 3.766 3.960 0.000 0.000 0.257 158 G HA3 -0.194 3.766 3.960 0.000 0.000 0.257 158 G C -0.138 175.150 174.900 0.647 0.000 1.042 158 G CA 0.219 45.660 45.100 0.569 0.000 0.791 158 G HN 0.622 nan 8.290 nan 0.000 0.502 159 V N -0.098 120.224 119.914 0.681 0.000 2.567 159 V HA 0.552 4.672 4.120 0.000 0.000 0.289 159 V C 0.922 177.201 176.094 0.308 0.000 1.049 159 V CA -0.826 61.726 62.300 0.420 0.000 0.969 159 V CB 1.910 33.920 31.823 0.312 0.000 0.995 159 V HN 0.291 nan 8.190 nan 0.000 0.471 160 V N 4.655 124.608 119.914 0.065 0.000 2.383 160 V HA 0.402 4.522 4.120 0.000 0.000 0.275 160 V C -0.562 175.480 176.094 -0.086 0.000 1.036 160 V CA -0.245 62.026 62.300 -0.049 0.000 0.889 160 V CB 0.682 32.449 31.823 -0.094 0.000 0.985 160 V HN 0.619 nan 8.190 nan 0.000 0.459 161 F N 5.188 125.001 119.950 -0.229 0.000 2.375 161 F HA 0.540 5.067 4.527 0.000 0.000 0.361 161 F C 0.130 175.747 175.800 -0.304 0.000 1.117 161 F CA -0.797 57.066 58.000 -0.228 0.000 1.037 161 F CB 1.329 40.211 39.000 -0.196 0.000 1.192 161 F HN 0.260 nan 8.300 nan 0.000 0.452 162 L N 5.714 126.794 121.223 -0.238 0.000 2.270 162 L HA 0.384 4.724 4.340 0.000 0.000 0.286 162 L C -0.626 175.906 176.870 -0.564 0.000 1.059 162 L CA -0.257 54.348 54.840 -0.392 0.000 0.839 162 L CB 0.264 42.039 42.059 -0.473 0.000 1.221 162 L HN 0.450 nan 8.230 nan 0.000 0.431 163 L N 3.155 124.214 121.223 -0.274 0.000 2.264 163 L HA 0.375 4.715 4.340 0.000 0.000 0.287 163 L C -0.892 176.021 176.870 0.072 0.000 1.039 163 L CA -0.373 54.372 54.840 -0.158 0.000 0.829 163 L CB 0.718 42.762 42.059 -0.025 0.000 1.211 163 L HN 0.526 nan 8.230 nan 0.000 0.427 164 W N 3.070 124.434 121.300 0.107 0.000 2.376 164 W HA 0.650 5.310 4.660 0.000 0.000 0.312 164 W C 0.661 177.269 176.519 0.147 0.000 1.060 164 W CA -0.919 56.477 57.345 0.084 0.000 1.221 164 W CB 1.266 30.687 29.460 -0.065 0.000 1.281 164 W HN 0.674 nan 8.180 nan 0.000 0.456 165 G N 1.379 110.392 108.800 0.356 0.000 2.719 165 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 165 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 165 G C 0.678 175.701 174.900 0.205 0.000 1.201 165 G CA -0.386 44.885 45.100 0.285 0.000 0.768 165 G HN 0.353 nan 8.290 nan 0.000 0.629 166 S N 0.024 115.816 115.700 0.155 0.000 2.369 166 S HA -0.250 4.220 4.470 0.000 0.000 0.225 166 S C 1.858 176.543 174.600 0.143 0.000 1.043 166 S CA 1.961 60.234 58.200 0.123 0.000 1.074 166 S CB -0.513 62.745 63.200 0.097 0.000 0.962 166 S HN 0.783 nan 8.310 nan 0.000 0.433 167 H N 0.983 120.084 119.070 0.052 0.000 2.289 167 H HA -0.212 4.344 4.556 0.000 0.000 0.294 167 H C 2.336 177.694 175.328 0.050 0.000 1.095 167 H CA 1.746 57.820 56.048 0.044 0.000 1.256 167 H CB -0.372 29.408 29.762 0.031 0.000 1.359 167 H HN 0.419 nan 8.280 nan 0.000 0.487 168 A N 0.854 123.736 122.820 0.103 0.000 1.851 168 A HA -0.260 4.060 4.320 0.000 0.000 0.216 168 A C 2.400 179.977 177.584 -0.012 0.000 1.195 168 A CA 2.026 54.076 52.037 0.021 0.000 0.622 168 A CB -0.890 18.161 19.000 0.085 0.000 0.831 168 A HN 0.612 nan 8.150 nan 0.000 0.444 169 Q N -0.387 119.431 119.800 0.031 0.000 2.077 169 Q HA -0.227 4.113 4.340 0.000 0.000 0.206 169 Q C 2.159 178.148 176.000 -0.019 0.000 0.989 169 Q CA 1.876 57.685 55.803 0.011 0.000 0.853 169 Q CB -0.255 28.507 28.738 0.040 0.000 0.907 169 Q HN 0.579 nan 8.270 nan 0.000 0.418 170 K N 0.657 121.046 120.400 -0.018 0.000 2.089 170 K HA -0.190 4.130 4.320 0.000 0.000 0.210 170 K C 2.033 178.597 176.600 -0.061 0.000 1.048 170 K CA 1.109 57.376 56.287 -0.033 0.000 0.926 170 K CB -0.113 32.368 32.500 -0.030 0.000 0.714 170 K HN 0.150 nan 8.250 nan 0.000 0.448 171 K N -0.176 120.169 120.400 -0.093 0.000 2.057 171 K HA -0.101 4.219 4.320 0.000 0.000 0.207 171 K C 2.197 178.758 176.600 -0.065 0.000 1.049 171 K CA 1.291 57.526 56.287 -0.087 0.000 0.931 171 K CB -0.348 32.090 32.500 -0.104 0.000 0.714 171 K HN 0.279 nan 8.250 nan 0.000 0.440 172 G N 1.182 109.943 108.800 -0.065 0.000 2.516 172 G HA2 -0.262 3.698 3.960 0.000 0.000 0.221 172 G HA3 -0.262 3.698 3.960 0.000 0.000 0.221 172 G C 1.531 176.363 174.900 -0.114 0.000 1.107 172 G CA 1.018 46.057 45.100 -0.101 0.000 0.747 172 G HN 0.353 nan 8.290 nan 0.000 0.567 173 A N 0.907 123.682 122.820 -0.075 0.000 1.971 173 A HA -0.166 4.154 4.320 0.000 0.000 0.222 173 A C 2.335 179.879 177.584 -0.067 0.000 1.182 173 A CA 1.686 53.686 52.037 -0.061 0.000 0.649 173 A CB -0.341 18.634 19.000 -0.041 0.000 0.818 173 A HN 0.468 nan 8.150 nan 0.000 0.458 174 I N -0.288 120.238 120.570 -0.073 0.000 2.163 174 I HA -0.108 4.062 4.170 0.000 0.000 0.240 174 I C 0.528 176.588 176.117 -0.095 0.000 1.081 174 I CA 0.268 61.530 61.300 -0.064 0.000 1.353 174 I CB -0.533 37.439 38.000 -0.046 0.000 1.054 174 I HN 0.179 nan 8.210 nan 0.000 0.407 175 I N 2.559 123.019 120.570 -0.184 0.000 2.996 175 I HA -0.187 3.983 4.170 0.000 0.000 0.310 175 I C 0.322 176.352 176.117 -0.145 0.000 1.225 175 I CA 0.476 61.612 61.300 -0.273 0.000 1.442 175 I CB -0.343 37.278 38.000 -0.633 0.000 1.334 175 I HN 0.134 nan 8.210 nan 0.000 0.550 176 D N 6.634 127.013 120.400 -0.036 0.000 2.359 176 D HA 0.061 4.701 4.640 0.000 0.000 0.250 176 D C 0.914 177.205 176.300 -0.014 0.000 1.264 176 D CA -0.111 53.885 54.000 -0.006 0.000 0.911 176 D CB 0.681 41.498 40.800 0.028 0.000 1.056 176 D HN 0.350 nan 8.370 nan 0.000 0.499 177 K N 1.893 122.268 120.400 -0.042 0.000 2.442 177 K HA -0.152 4.168 4.320 0.000 0.000 0.199 177 K C 1.546 178.152 176.600 0.010 0.000 1.044 177 K CA 0.956 57.221 56.287 -0.036 0.000 0.941 177 K CB 0.244 32.719 32.500 -0.041 0.000 0.759 177 K HN 0.519 nan 8.250 nan 0.000 0.472 178 Q N -0.425 119.379 119.800 0.007 0.000 2.302 178 Q HA 0.057 4.397 4.340 0.000 0.000 0.202 178 Q C 1.878 177.884 176.000 0.010 0.000 0.936 178 Q CA 0.503 56.320 55.803 0.024 0.000 0.886 178 Q CB 0.362 29.105 28.738 0.007 0.000 0.986 178 Q HN 0.173 nan 8.270 nan 0.000 0.487 179 R N -0.557 119.896 120.500 -0.078 0.000 2.265 179 R HA 0.077 4.417 4.340 0.000 0.000 0.194 179 R C -0.063 175.962 176.300 -0.459 0.000 0.931 179 R CA 0.421 56.362 56.100 -0.265 0.000 1.032 179 R CB 0.693 30.760 30.300 -0.388 0.000 0.980 179 R HN 0.211 nan 8.270 nan 0.000 0.497 180 H N -1.544 117.577 119.070 0.086 0.000 2.851 180 H HA 0.158 4.714 4.556 0.000 0.000 0.372 180 H C -1.176 174.095 175.328 -0.095 0.000 1.158 180 H CA -0.795 55.295 56.048 0.070 0.000 1.159 180 H CB 1.568 31.345 29.762 0.025 0.000 1.757 180 H HN -0.024 nan 8.280 nan 0.000 0.546 181 H N 1.825 120.663 119.070 -0.387 0.000 3.004 181 H HA 0.224 4.780 4.556 0.000 0.000 0.267 181 H C -0.722 174.395 175.328 -0.351 0.000 1.165 181 H CA -0.184 55.400 56.048 -0.774 0.000 1.450 181 H CB -0.325 28.346 29.762 -1.818 0.000 1.488 181 H HN 0.173 nan 8.280 nan 0.000 0.478 182 V N 7.772 127.477 119.914 -0.350 0.000 2.385 182 V HA 0.177 4.297 4.120 0.000 0.000 0.269 182 V C 0.085 175.943 176.094 -0.393 0.000 1.043 182 V CA -0.504 61.623 62.300 -0.289 0.000 0.906 182 V CB 0.721 32.409 31.823 -0.226 0.000 0.995 182 V HN 0.594 nan 8.190 nan 0.000 0.467 183 L N 6.481 127.465 121.223 -0.397 0.000 2.345 183 L HA 0.532 4.872 4.340 0.000 0.000 0.274 183 L C -0.028 176.658 176.870 -0.307 0.000 0.999 183 L CA -0.624 53.923 54.840 -0.487 0.000 0.849 183 L CB 1.310 42.879 42.059 -0.817 0.000 1.220 183 L HN 0.579 nan 8.230 nan 0.000 0.422 184 K N 2.466 122.823 120.400 -0.071 0.000 2.090 184 K HA 0.935 5.255 4.320 0.000 0.000 0.249 184 K C -0.316 176.514 176.600 0.385 0.000 0.995 184 K CA -0.609 55.774 56.287 0.159 0.000 0.914 184 K CB 1.964 34.518 32.500 0.090 0.000 1.057 184 K HN 0.601 nan 8.250 nan 0.000 0.462 185 A N 0.587 123.664 122.820 0.429 0.000 2.544 185 A HA 0.488 4.808 4.320 0.000 0.000 0.291 185 A C -2.995 174.736 177.584 0.244 0.000 1.055 185 A CA -1.276 50.933 52.037 0.287 0.000 0.651 185 A CB 0.700 19.769 19.000 0.115 0.000 1.296 185 A HN 0.440 nan 8.150 nan 0.000 0.431 186 P HA 0.204 nan 4.420 nan 0.000 0.274 186 P C -0.685 176.664 177.300 0.082 0.000 1.260 186 P CA -0.098 63.066 63.100 0.106 0.000 0.793 186 P CB 0.234 31.960 31.700 0.044 0.000 1.048 187 H N 2.466 121.529 119.070 -0.012 0.000 2.722 187 H HA 0.091 4.647 4.556 0.000 0.000 0.328 187 H C -1.449 173.633 175.328 -0.410 0.000 1.067 187 H CA -1.684 54.312 56.048 -0.086 0.000 1.447 187 H CB 0.795 30.559 29.762 0.003 0.000 1.469 187 H HN 0.220 nan 8.280 nan 0.000 0.544 188 P HA -0.098 nan 4.420 nan 0.000 0.250 188 P C 0.379 177.357 177.300 -0.537 0.000 1.239 188 P CA 0.270 62.557 63.100 -1.354 0.000 0.756 188 P CB -0.158 30.332 31.700 -2.017 0.000 1.013 189 S N 1.171 116.859 115.700 -0.019 0.000 2.549 189 S HA 0.175 4.645 4.470 0.000 0.000 0.279 189 S C -1.258 173.307 174.600 -0.057 0.000 1.321 189 S CA -1.226 57.011 58.200 0.061 0.000 1.054 189 S CB 0.352 63.633 63.200 0.134 0.000 0.899 189 S HN -0.106 nan 8.310 nan 0.000 0.497 190 P HA -0.148 nan 4.420 nan 0.000 0.218 190 P C 1.380 178.716 177.300 0.060 0.000 1.147 190 P CA 0.700 63.812 63.100 0.020 0.000 0.827 190 P CB 0.049 31.787 31.700 0.062 0.000 0.778 191 L N -0.520 120.724 121.223 0.034 0.000 2.131 191 L HA -0.120 4.220 4.340 0.000 0.000 0.210 191 L C 1.831 178.731 176.870 0.050 0.000 1.092 191 L CA 2.330 57.196 54.840 0.043 0.000 0.759 191 L CB -0.699 41.369 42.059 0.014 0.000 0.903 191 L HN 0.033 nan 8.230 nan 0.000 0.435 192 S N -2.870 112.839 115.700 0.015 0.000 2.632 192 S HA 0.320 4.790 4.470 0.000 0.000 0.237 192 S C 1.908 176.471 174.600 -0.061 0.000 1.037 192 S CA 0.105 58.311 58.200 0.010 0.000 1.009 192 S CB -0.140 63.070 63.200 0.017 0.000 0.974 192 S HN 0.290 nan 8.310 nan 0.000 0.544 193 A N 2.874 125.574 122.820 -0.199 0.000 1.940 193 A HA -0.249 4.071 4.320 0.000 0.000 0.221 193 A C 1.999 179.300 177.584 -0.472 0.000 1.190 193 A CA 2.073 53.795 52.037 -0.525 0.000 0.647 193 A CB -1.267 17.220 19.000 -0.855 0.000 0.821 193 A HN 0.753 nan 8.150 nan 0.000 0.457 194 H N -1.011 118.079 119.070 0.034 0.000 2.547 194 H HA 0.044 4.600 4.556 0.000 0.000 0.272 194 H C 1.047 176.429 175.328 0.090 0.000 0.989 194 H CA 0.864 57.023 56.048 0.186 0.000 1.214 194 H CB 0.009 29.890 29.762 0.198 0.000 1.389 194 H HN 0.348 nan 8.280 nan 0.000 0.577 195 R N 0.511 121.084 120.500 0.121 0.000 2.340 195 R HA 0.096 4.436 4.340 0.000 0.000 0.215 195 R C 1.147 177.471 176.300 0.040 0.000 1.017 195 R CA 0.513 56.660 56.100 0.079 0.000 1.111 195 R CB -0.094 30.242 30.300 0.060 0.000 1.049 195 R HN 0.529 nan 8.270 nan 0.000 0.490 196 G N -0.332 108.478 108.800 0.017 0.000 3.110 196 G HA2 -0.273 3.687 3.960 0.000 0.000 0.205 196 G HA3 -0.273 3.687 3.960 0.000 0.000 0.205 196 G C 0.633 175.452 174.900 -0.136 0.000 1.019 196 G CA -0.136 44.946 45.100 -0.030 0.000 0.826 196 G HN 0.245 nan 8.290 nan 0.000 0.481 197 F N 2.023 121.782 119.950 -0.319 0.000 2.075 197 F HA 0.352 4.879 4.527 0.000 0.000 0.297 197 F C 0.951 176.493 175.800 -0.430 0.000 1.113 197 F CA 0.380 58.063 58.000 -0.529 0.000 1.218 197 F CB -0.220 38.323 39.000 -0.762 0.000 0.984 197 F HN -0.017 nan 8.300 nan 0.000 0.472 198 F N 1.609 121.321 119.950 -0.398 0.000 2.538 198 F HA 0.372 4.899 4.527 0.000 0.000 0.382 198 F C 1.287 176.890 175.800 -0.329 0.000 1.069 198 F CA 0.195 57.965 58.000 -0.384 0.000 1.138 198 F CB -0.083 38.809 39.000 -0.179 0.000 1.068 198 F HN 0.291 nan 8.300 nan 0.000 0.556 199 G N 1.371 110.058 108.800 -0.188 0.000 2.143 199 G HA2 -0.258 3.702 3.960 0.000 0.000 0.175 199 G HA3 -0.258 3.702 3.960 0.000 0.000 0.175 199 G C 0.760 175.538 174.900 -0.204 0.000 1.004 199 G CA -0.096 44.915 45.100 -0.148 0.000 0.671 199 G HN 0.935 nan 8.290 nan 0.000 0.512 200 C N -1.371 117.699 119.300 -0.384 0.000 2.634 200 C HA 0.403 4.863 4.460 0.000 0.000 0.268 200 C C 1.834 176.732 174.990 -0.153 0.000 1.322 200 C CA 0.576 59.397 59.018 -0.329 0.000 1.737 200 C CB -0.720 26.595 27.740 -0.708 0.000 1.976 200 C HN 0.670 nan 8.230 nan 0.000 0.547 201 N N 0.761 119.348 118.700 -0.188 0.000 2.857 201 N HA -0.272 4.468 4.740 0.000 0.000 0.242 201 N C 0.742 176.261 175.510 0.015 0.000 0.983 201 N CA 1.570 54.586 53.050 -0.056 0.000 0.934 201 N CB -1.694 36.790 38.487 -0.005 0.000 1.115 201 N HN 0.793 nan 8.380 nan 0.000 0.593 202 H N -0.629 118.316 119.070 -0.209 0.000 2.286 202 H HA -0.267 4.289 4.556 0.000 0.000 0.284 202 H C 1.754 176.903 175.328 -0.299 0.000 1.116 202 H CA 2.363 58.256 56.048 -0.259 0.000 1.175 202 H CB -0.497 29.070 29.762 -0.325 0.000 1.347 202 H HN 0.296 nan 8.280 nan 0.000 0.475 203 F N 0.195 120.033 119.950 -0.187 0.000 2.091 203 F HA -0.244 4.283 4.527 0.000 0.000 0.299 203 F C 2.698 178.434 175.800 -0.107 0.000 1.103 203 F CA 1.203 58.882 58.000 -0.535 0.000 1.228 203 F CB -0.815 37.437 39.000 -1.247 0.000 0.984 203 F HN -0.036 nan 8.300 nan 0.000 0.477 204 V N -0.582 119.396 119.914 0.106 0.000 2.453 204 V HA -0.225 3.895 4.120 0.000 0.000 0.247 204 V C 2.261 178.452 176.094 0.162 0.000 1.048 204 V CA 1.098 63.484 62.300 0.144 0.000 1.049 204 V CB -0.614 31.258 31.823 0.082 0.000 0.672 204 V HN 0.181 nan 8.190 nan 0.000 0.457 205 L N 0.727 122.028 121.223 0.130 0.000 2.027 205 L HA -0.057 4.283 4.340 0.000 0.000 0.206 205 L C 2.690 179.693 176.870 0.222 0.000 1.074 205 L CA 2.235 57.169 54.840 0.156 0.000 0.745 205 L CB -1.514 40.605 42.059 0.100 0.000 0.898 205 L HN 0.281 nan 8.230 nan 0.000 0.433 206 A N -0.549 122.382 122.820 0.186 0.000 1.948 206 A HA -0.258 4.062 4.320 0.000 0.000 0.220 206 A C 2.220 179.994 177.584 0.317 0.000 1.177 206 A CA 2.091 54.269 52.037 0.235 0.000 0.636 206 A CB -0.629 18.503 19.000 0.221 0.000 0.815 206 A HN 0.501 nan 8.150 nan 0.000 0.449 207 N N -0.707 118.187 118.700 0.322 0.000 2.216 207 N HA -0.096 4.644 4.740 0.000 0.000 0.183 207 N C 1.947 177.586 175.510 0.214 0.000 1.017 207 N CA 1.230 54.440 53.050 0.266 0.000 0.861 207 N CB -0.365 38.293 38.487 0.286 0.000 0.986 207 N HN 0.659 nan 8.380 nan 0.000 0.428 208 Q N -0.480 119.449 119.800 0.216 0.000 2.030 208 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 208 Q C 1.890 177.993 176.000 0.173 0.000 0.986 208 Q CA 1.165 57.069 55.803 0.168 0.000 0.843 208 Q CB -0.295 28.543 28.738 0.167 0.000 0.904 208 Q HN 0.533 nan 8.270 nan 0.000 0.420 209 W N 1.211 122.532 121.300 0.035 0.000 2.350 209 W HA -0.190 4.470 4.660 0.000 0.000 0.289 209 W C 1.218 177.726 176.519 -0.017 0.000 1.215 209 W CA 1.100 58.421 57.345 -0.039 0.000 1.236 209 W CB -0.216 29.203 29.460 -0.067 0.000 1.130 209 W HN 0.188 nan 8.180 nan 0.000 0.541 210 L N 0.398 121.769 121.223 0.247 0.000 2.068 210 L HA -0.151 4.189 4.340 0.000 0.000 0.204 210 L C 2.684 179.556 176.870 0.003 0.000 1.076 210 L CA 1.416 56.336 54.840 0.135 0.000 0.753 210 L CB -0.899 41.261 42.059 0.168 0.000 0.910 210 L HN -0.143 nan 8.230 nan 0.000 0.439 211 E N -0.013 120.199 120.200 0.021 0.000 2.051 211 E HA -0.305 4.045 4.350 0.000 0.000 0.192 211 E C 2.021 178.584 176.600 -0.062 0.000 0.991 211 E CA 1.138 57.533 56.400 -0.009 0.000 0.799 211 E CB -0.112 29.598 29.700 0.017 0.000 0.748 211 E HN 0.429 nan 8.360 nan 0.000 0.449 212 Q N 0.571 120.314 119.800 -0.095 0.000 2.561 212 Q HA -0.112 4.228 4.340 0.000 0.000 0.217 212 Q C 0.814 176.662 176.000 -0.254 0.000 0.980 212 Q CA 0.609 56.315 55.803 -0.161 0.000 0.927 212 Q CB 0.169 28.800 28.738 -0.179 0.000 0.980 212 Q HN 0.040 nan 8.270 nan 0.000 0.525 213 R N -1.668 118.687 120.500 -0.243 0.000 2.629 213 R HA 0.144 4.484 4.340 0.000 0.000 0.408 213 R C 0.435 176.656 176.300 -0.132 0.000 1.057 213 R CA 0.385 56.332 56.100 -0.254 0.000 1.119 213 R CB 0.952 31.034 30.300 -0.364 0.000 1.403 213 R HN 0.314 nan 8.270 nan 0.000 0.576 214 G N 1.374 110.116 108.800 -0.096 0.000 2.212 214 G HA2 -0.279 3.681 3.960 0.000 0.000 0.267 214 G HA3 -0.279 3.681 3.960 0.000 0.000 0.267 214 G C 0.072 174.951 174.900 -0.035 0.000 1.002 214 G CA 0.548 45.614 45.100 -0.057 0.000 0.729 214 G HN 0.245 nan 8.290 nan 0.000 0.517 215 E N 0.494 120.676 120.200 -0.029 0.000 2.283 215 E HA 0.496 4.846 4.350 0.000 0.000 0.267 215 E C 0.705 177.305 176.600 0.000 0.000 1.045 215 E CA 0.135 56.533 56.400 -0.004 0.000 0.884 215 E CB 0.895 30.608 29.700 0.021 0.000 1.106 215 E HN 0.336 nan 8.360 nan 0.000 0.408 216 T N 0.707 115.260 114.554 -0.002 0.000 2.780 216 T HA 0.409 4.759 4.350 0.000 0.000 0.294 216 T C -2.297 172.394 174.700 -0.016 0.000 0.949 216 T CA -1.740 60.355 62.100 -0.008 0.000 1.074 216 T CB 0.778 69.637 68.868 -0.014 0.000 0.910 216 T HN 0.078 nan 8.240 nan 0.000 0.501 217 P HA 0.243 nan 4.420 nan 0.000 0.273 217 P C -0.248 176.974 177.300 -0.131 0.000 1.250 217 P CA -0.710 62.374 63.100 -0.027 0.000 0.793 217 P CB 0.399 32.111 31.700 0.021 0.000 1.011 218 I N 1.065 121.467 120.570 -0.281 0.000 2.365 218 I HA 0.128 4.298 4.170 0.000 0.000 0.291 218 I C 0.540 176.267 176.117 -0.650 0.000 1.004 218 I CA -0.415 60.527 61.300 -0.597 0.000 1.311 218 I CB 0.371 37.658 38.000 -1.187 0.000 1.401 218 I HN 0.318 nan 8.210 nan 0.000 0.491 219 D N 5.791 125.945 120.400 -0.409 0.000 2.483 219 D HA 0.066 4.706 4.640 0.000 0.000 0.220 219 D C 0.842 177.041 176.300 -0.169 0.000 1.173 219 D CA -0.318 53.574 54.000 -0.179 0.000 0.964 219 D CB 0.122 40.900 40.800 -0.038 0.000 1.046 219 D HN 0.387 nan 8.370 nan 0.000 0.517 220 W N 2.420 123.695 121.300 -0.041 0.000 2.361 220 W HA -0.160 4.500 4.660 0.000 0.000 0.270 220 W C 1.216 177.995 176.519 0.434 0.000 1.210 220 W CA -0.298 56.982 57.345 -0.108 0.000 1.174 220 W CB -0.399 28.892 29.460 -0.282 0.000 1.131 220 W HN 0.328 nan 8.180 nan 0.000 0.575 221 M N 3.107 123.070 119.600 0.604 0.000 2.227 221 M HA 0.154 4.635 4.480 0.000 0.000 0.349 221 M C -2.135 174.453 176.300 0.481 0.000 1.443 221 M CA -2.168 53.455 55.300 0.537 0.000 1.110 221 M CB 0.301 33.025 32.600 0.206 0.000 1.773 221 M HN -0.338 nan 8.290 nan 0.000 0.463 222 P HA 0.171 nan 4.420 nan 0.000 0.282 222 P C -1.133 176.344 177.300 0.295 0.000 1.262 222 P CA -0.224 63.093 63.100 0.361 0.000 0.773 222 P CB 0.566 32.377 31.700 0.186 0.000 0.879 223 V N 4.515 124.590 119.914 0.268 0.000 2.834 223 V HA 0.320 4.440 4.120 0.000 0.000 0.313 223 V C 0.380 176.582 176.094 0.180 0.000 1.060 223 V CA -0.790 61.635 62.300 0.207 0.000 0.989 223 V CB 1.667 33.568 31.823 0.130 0.000 1.041 223 V HN 0.371 nan 8.190 nan 0.000 0.459 224 L N 4.847 126.115 121.223 0.075 0.000 2.298 224 L HA 0.646 4.986 4.340 0.000 0.000 0.284 224 L C -2.166 174.682 176.870 -0.036 0.000 1.013 224 L CA -1.262 53.543 54.840 -0.058 0.000 0.824 224 L CB 1.199 43.112 42.059 -0.244 0.000 1.221 224 L HN 0.539 nan 8.230 nan 0.000 0.418 225 P HA 0.832 nan 4.420 nan 0.000 0.276 225 P C -1.256 176.001 177.300 -0.071 0.000 1.252 225 P CA -0.588 62.495 63.100 -0.028 0.000 0.802 225 P CB 1.537 33.235 31.700 -0.004 0.000 1.035 226 A N 0.000 122.790 122.820 -0.050 0.000 2.254 226 A HA 0.000 4.320 4.320 0.000 0.000 0.244 226 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 226 A CB 0.000 18.959 19.000 -0.069 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486