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 1n3u_1_B DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAEFMRNFQK GQVTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLG DLSGGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYRSRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.289 177.300 -0.019 0.000 1.155 10 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 10 P CB 0.000 31.690 31.700 -0.017 0.000 0.726 11 Q N -0.090 119.699 119.800 -0.018 0.000 1.961 11 Q HA 0.066 4.464 4.340 0.097 0.000 0.197 11 Q C -0.119 175.866 176.000 -0.024 0.000 0.977 11 Q CA 1.487 57.279 55.803 -0.019 0.000 0.830 11 Q CB -0.394 28.334 28.738 -0.016 0.000 0.896 11 Q HN 0.412 nan 8.270 nan 0.000 0.437 12 D N 0.806 121.191 120.400 -0.025 0.000 2.487 12 D HA -0.078 4.620 4.640 0.097 0.000 0.243 12 D C 1.181 177.455 176.300 -0.043 0.000 1.154 12 D CA 0.064 54.045 54.000 -0.032 0.000 0.876 12 D CB 0.932 41.716 40.800 -0.027 0.000 1.161 12 D HN 0.166 nan 8.370 nan 0.000 0.478 13 L N 4.012 125.203 121.223 -0.054 0.000 2.021 13 L HA -0.314 4.084 4.340 0.097 0.000 0.215 13 L C 2.237 179.040 176.870 -0.112 0.000 1.074 13 L CA 2.271 57.064 54.840 -0.077 0.000 0.760 13 L CB -0.912 41.098 42.059 -0.081 0.000 0.889 13 L HN 0.506 nan 8.230 nan 0.000 0.433 14 S N -1.789 113.853 115.700 -0.096 0.000 2.419 14 S HA -0.165 4.363 4.470 0.097 0.000 0.235 14 S C 1.798 176.360 174.600 -0.063 0.000 1.019 14 S CA 1.144 59.285 58.200 -0.098 0.000 0.982 14 S CB -0.545 62.648 63.200 -0.012 0.000 0.789 14 S HN 0.564 nan 8.310 nan 0.000 0.490 15 E N 1.815 121.990 120.200 -0.042 0.000 2.060 15 E HA 0.210 4.618 4.350 0.097 0.000 0.189 15 E C 2.513 179.093 176.600 -0.032 0.000 0.974 15 E CA 1.066 57.452 56.400 -0.023 0.000 0.808 15 E CB -0.869 28.821 29.700 -0.017 0.000 0.768 15 E HN 0.581 nan 8.360 nan 0.000 0.453 16 A N 1.396 124.189 122.820 -0.046 0.000 1.908 16 A HA -0.170 4.208 4.320 0.097 0.000 0.218 16 A C 2.391 179.944 177.584 -0.051 0.000 1.181 16 A CA 1.209 53.220 52.037 -0.043 0.000 0.627 16 A CB -0.761 18.212 19.000 -0.045 0.000 0.818 16 A HN 0.175 nan 8.150 nan 0.000 0.445 17 L N -0.750 120.413 121.223 -0.100 0.000 1.976 17 L HA -0.214 4.184 4.340 0.097 0.000 0.209 17 L C 2.673 179.544 176.870 0.003 0.000 1.071 17 L CA 2.058 56.823 54.840 -0.126 0.000 0.746 17 L CB -0.444 41.340 42.059 -0.460 0.000 0.890 17 L HN 0.473 nan 8.230 nan 0.000 0.432 18 K N 0.200 120.619 120.400 0.032 0.000 2.044 18 K HA -0.295 4.083 4.320 0.097 0.000 0.210 18 K C 2.072 178.687 176.600 0.026 0.000 1.049 18 K CA 2.138 58.488 56.287 0.105 0.000 0.927 18 K CB -0.093 32.460 32.500 0.088 0.000 0.713 18 K HN 0.297 nan 8.250 nan 0.000 0.443 19 E N -0.482 119.718 120.200 -0.001 0.000 2.107 19 E HA -0.127 4.281 4.350 0.097 0.000 0.191 19 E C 1.619 178.204 176.600 -0.026 0.000 0.982 19 E CA 0.865 57.254 56.400 -0.018 0.000 0.809 19 E CB -0.083 29.607 29.700 -0.017 0.000 0.756 19 E HN 0.442 nan 8.360 nan 0.000 0.459 20 A N 0.287 123.097 122.820 -0.017 0.000 2.168 20 A HA -0.072 4.306 4.320 0.097 0.000 0.215 20 A C 1.964 179.528 177.584 -0.034 0.000 1.152 20 A CA 1.544 53.570 52.037 -0.018 0.000 0.716 20 A CB -0.309 18.686 19.000 -0.007 0.000 0.794 20 A HN 0.396 nan 8.150 nan 0.000 0.465 21 T N -4.198 110.325 114.554 -0.052 0.000 3.084 21 T HA 0.247 4.655 4.350 0.097 0.000 0.270 21 T C 1.269 175.789 174.700 -0.299 0.000 1.008 21 T CA 0.357 62.340 62.100 -0.195 0.000 0.900 21 T CB 0.173 68.964 68.868 -0.128 0.000 1.084 21 T HN 0.353 nan 8.240 nan 0.000 0.538 22 K N 1.702 122.011 120.400 -0.152 0.000 2.097 22 K HA -0.121 4.257 4.320 0.097 0.000 0.206 22 K C 2.235 178.774 176.600 -0.102 0.000 1.049 22 K CA 1.490 57.699 56.287 -0.130 0.000 0.933 22 K CB -0.039 32.410 32.500 -0.084 0.000 0.717 22 K HN 0.552 nan 8.250 nan 0.000 0.442 23 E N 0.294 120.434 120.200 -0.099 0.000 2.007 23 E HA -0.177 4.231 4.350 0.097 0.000 0.194 23 E C 1.889 178.438 176.600 -0.086 0.000 0.999 23 E CA 1.966 58.326 56.400 -0.067 0.000 0.811 23 E CB -0.049 29.620 29.700 -0.051 0.000 0.762 23 E HN 0.231 nan 8.360 nan 0.000 0.450 24 V N -0.252 119.567 119.914 -0.159 0.000 2.490 24 V HA -0.226 3.952 4.120 0.097 0.000 0.250 24 V C 2.626 178.579 176.094 -0.235 0.000 1.061 24 V CA 2.234 64.436 62.300 -0.162 0.000 1.064 24 V CB -1.101 30.631 31.823 -0.151 0.000 0.670 24 V HN 0.399 nan 8.190 nan 0.000 0.461 25 H N 1.565 120.278 119.070 -0.596 0.000 2.357 25 H HA -0.118 4.491 4.556 0.089 0.000 0.301 25 H C 2.210 177.507 175.328 -0.051 0.000 1.082 25 H CA 2.390 58.195 56.048 -0.405 0.000 1.342 25 H CB -0.376 29.137 29.762 -0.414 0.000 1.389 25 H HN 0.512 nan 8.280 nan 0.000 0.511 26 T N 1.112 115.746 114.554 0.132 0.000 2.821 26 T HA -0.127 4.281 4.350 0.097 0.000 0.267 26 T C 2.107 176.844 174.700 0.062 0.000 1.046 26 T CA 1.307 63.481 62.100 0.124 0.000 1.139 26 T CB -0.126 68.786 68.868 0.074 0.000 0.871 26 T HN 0.452 nan 8.240 nan 0.000 0.454 27 Q N 0.568 120.393 119.800 0.042 0.000 2.124 27 Q HA -0.029 4.369 4.340 0.097 0.000 0.202 27 Q C 2.736 178.790 176.000 0.090 0.000 0.977 27 Q CA 1.364 57.202 55.803 0.057 0.000 0.850 27 Q CB -0.326 28.444 28.738 0.053 0.000 0.901 27 Q HN 0.578 nan 8.270 nan 0.000 0.429 28 A N 1.374 124.260 122.820 0.109 0.000 1.877 28 A HA -0.253 4.126 4.320 0.097 0.000 0.216 28 A C 1.840 179.455 177.584 0.051 0.000 1.186 28 A CA 1.606 53.754 52.037 0.185 0.000 0.620 28 A CB -0.488 18.665 19.000 0.255 0.000 0.822 28 A HN 0.353 nan 8.150 nan 0.000 0.443 29 E N 0.156 120.349 120.200 -0.012 0.000 2.049 29 E HA -0.234 4.174 4.350 0.097 0.000 0.198 29 E C 1.652 178.249 176.600 -0.005 0.000 1.007 29 E CA 1.608 57.995 56.400 -0.022 0.000 0.809 29 E CB -0.422 29.301 29.700 0.039 0.000 0.749 29 E HN 0.764 nan 8.360 nan 0.000 0.450 30 N N 0.796 119.513 118.700 0.027 0.000 2.573 30 N HA 0.011 4.810 4.740 0.097 0.000 0.187 30 N C 0.122 175.656 175.510 0.041 0.000 1.107 30 N CA -0.237 52.832 53.050 0.032 0.000 0.918 30 N CB 0.027 38.537 38.487 0.039 0.000 0.966 30 N HN 0.049 nan 8.380 nan 0.000 0.448 31 A N 1.550 124.402 122.820 0.053 0.000 2.548 31 A HA -0.084 4.294 4.320 0.097 0.000 0.247 31 A C 1.313 178.943 177.584 0.076 0.000 1.067 31 A CA -0.076 52.018 52.037 0.095 0.000 0.757 31 A CB 0.130 19.233 19.000 0.171 0.000 0.996 31 A HN 0.375 nan 8.150 nan 0.000 0.504 32 E N 2.289 122.547 120.200 0.096 0.000 2.095 32 E HA -0.301 4.107 4.350 0.097 0.000 0.212 32 E C 1.381 178.035 176.600 0.090 0.000 1.044 32 E CA 2.309 58.758 56.400 0.081 0.000 0.857 32 E CB -0.277 29.476 29.700 0.089 0.000 0.764 32 E HN 0.835 nan 8.360 nan 0.000 0.462 33 F N 0.466 120.424 119.950 0.014 0.000 2.043 33 F HA -0.275 4.311 4.527 0.098 0.000 0.297 33 F C 2.400 178.176 175.800 -0.040 0.000 1.121 33 F CA 1.940 59.950 58.000 0.018 0.000 1.199 33 F CB -0.307 38.741 39.000 0.081 0.000 0.968 33 F HN 0.131 nan 8.300 nan 0.000 0.478 34 M N 0.162 119.816 119.600 0.090 0.000 2.086 34 M HA -0.213 4.325 4.480 0.097 0.000 0.261 34 M C 2.416 178.692 176.300 -0.039 0.000 1.067 34 M CA 1.554 56.777 55.300 -0.129 0.000 1.116 34 M CB -1.287 31.025 32.600 -0.481 0.000 1.348 34 M HN 0.209 nan 8.290 nan 0.000 0.407 35 R N 0.323 120.807 120.500 -0.027 0.000 2.105 35 R HA -0.166 4.232 4.340 0.097 0.000 0.239 35 R C 1.678 177.975 176.300 -0.005 0.000 1.135 35 R CA 1.843 57.940 56.100 -0.006 0.000 0.967 35 R CB -0.424 29.878 30.300 0.003 0.000 0.861 35 R HN 0.567 nan 8.270 nan 0.000 0.442 36 N N -0.601 118.075 118.700 -0.040 0.000 2.142 36 N HA -0.161 4.637 4.740 0.097 0.000 0.186 36 N C 1.673 177.147 175.510 -0.060 0.000 1.023 36 N CA 0.969 53.971 53.050 -0.081 0.000 0.852 36 N CB -0.216 38.174 38.487 -0.162 0.000 0.998 36 N HN 0.069 nan 8.380 nan 0.000 0.424 37 F N 2.480 122.293 119.950 -0.229 0.000 2.065 37 F HA -0.252 4.336 4.527 0.102 0.000 0.298 37 F C 2.643 178.390 175.800 -0.088 0.000 1.112 37 F CA 1.647 59.545 58.000 -0.170 0.000 1.212 37 F CB -0.541 38.384 39.000 -0.124 0.000 0.975 37 F HN 0.047 nan 8.300 nan 0.000 0.476 38 Q N 0.204 120.163 119.800 0.266 0.000 2.170 38 Q HA -0.205 4.193 4.340 0.097 0.000 0.203 38 Q C 1.633 177.683 176.000 0.082 0.000 0.976 38 Q CA 1.410 57.308 55.803 0.158 0.000 0.858 38 Q CB -0.150 28.631 28.738 0.072 0.000 0.907 38 Q HN 0.376 nan 8.270 nan 0.000 0.433 39 K N -0.902 119.521 120.400 0.039 0.000 2.569 39 K HA 0.042 4.420 4.320 0.097 0.000 0.193 39 K C 0.821 177.406 176.600 -0.024 0.000 1.026 39 K CA 0.440 56.727 56.287 0.001 0.000 1.093 39 K CB 0.132 32.623 32.500 -0.015 0.000 0.849 39 K HN 0.473 nan 8.250 nan 0.000 0.509 40 G N 1.002 109.787 108.800 -0.025 0.000 2.234 40 G HA2 -0.327 3.691 3.960 0.097 0.000 0.260 40 G HA3 -0.327 3.691 3.960 0.097 0.000 0.260 40 G C -0.079 174.730 174.900 -0.151 0.000 0.987 40 G CA -0.088 44.965 45.100 -0.078 0.000 0.625 40 G HN 0.422 nan 8.290 nan 0.000 0.532 41 Q N 0.193 119.901 119.800 -0.154 0.000 2.406 41 Q HA 0.574 4.973 4.340 0.097 0.000 0.242 41 Q C -0.749 175.070 176.000 -0.301 0.000 1.036 41 Q CA -0.065 55.625 55.803 -0.188 0.000 0.904 41 Q CB 2.114 30.770 28.738 -0.138 0.000 1.244 41 Q HN 0.455 nan 8.270 nan 0.000 0.478 42 V N 2.430 122.139 119.914 -0.342 0.000 2.752 42 V HA 0.375 4.554 4.120 0.097 0.000 0.302 42 V C -0.337 175.595 176.094 -0.269 0.000 1.133 42 V CA -0.420 61.623 62.300 -0.428 0.000 0.919 42 V CB 2.333 33.670 31.823 -0.810 0.000 1.026 42 V HN 0.854 nan 8.190 nan 0.000 0.429 43 T N 3.489 117.941 114.554 -0.169 0.000 2.881 43 T HA 0.467 4.875 4.350 0.097 0.000 0.278 43 T C 1.113 175.794 174.700 -0.032 0.000 0.982 43 T CA -0.350 61.701 62.100 -0.082 0.000 0.989 43 T CB 1.291 70.138 68.868 -0.035 0.000 1.058 43 T HN 0.716 nan 8.240 nan 0.000 0.529 44 R N 0.210 120.709 120.500 -0.002 0.000 2.075 44 R HA -0.070 4.328 4.340 0.097 0.000 0.232 44 R C 1.897 178.217 176.300 0.033 0.000 1.126 44 R CA 1.649 57.769 56.100 0.033 0.000 0.963 44 R CB -0.361 29.999 30.300 0.100 0.000 0.858 44 R HN 0.703 nan 8.270 nan 0.000 0.435 45 D N -0.233 120.189 120.400 0.038 0.000 2.117 45 D HA -0.108 4.590 4.640 0.097 0.000 0.197 45 D C 1.863 178.225 176.300 0.103 0.000 0.987 45 D CA 1.533 55.562 54.000 0.049 0.000 0.829 45 D CB -0.376 40.458 40.800 0.057 0.000 0.961 45 D HN 0.371 nan 8.370 nan 0.000 0.460 46 G N 0.167 109.047 108.800 0.134 0.000 2.404 46 G HA2 -0.262 3.756 3.960 0.097 0.000 0.215 46 G HA3 -0.262 3.756 3.960 0.097 0.000 0.215 46 G C 1.480 176.564 174.900 0.307 0.000 1.174 46 G CA 0.147 45.411 45.100 0.272 0.000 0.780 46 G HN 0.206 nan 8.290 nan 0.000 0.537 47 F N 1.531 121.483 119.950 0.004 0.000 2.171 47 F HA 0.075 4.661 4.527 0.099 0.000 0.300 47 F C 2.650 178.359 175.800 -0.152 0.000 1.090 47 F CA 1.518 59.482 58.000 -0.060 0.000 1.293 47 F CB -0.015 38.815 39.000 -0.284 0.000 1.013 47 F HN 0.029 nan 8.300 nan 0.000 0.486 48 K N 0.046 120.359 120.400 -0.145 0.000 2.147 48 K HA -0.144 4.235 4.320 0.097 0.000 0.205 48 K C 2.106 178.737 176.600 0.052 0.000 1.049 48 K CA 1.442 57.645 56.287 -0.140 0.000 0.936 48 K CB -0.325 32.100 32.500 -0.125 0.000 0.722 48 K HN 0.347 nan 8.250 nan 0.000 0.446 49 L N 0.434 121.703 121.223 0.078 0.000 2.093 49 L HA -0.160 4.239 4.340 0.097 0.000 0.208 49 L C 2.209 179.081 176.870 0.003 0.000 1.085 49 L CA 0.745 55.644 54.840 0.098 0.000 0.755 49 L CB -0.229 41.901 42.059 0.119 0.000 0.904 49 L HN -0.001 nan 8.230 nan 0.000 0.435 50 V N -0.769 119.118 119.914 -0.044 0.000 2.323 50 V HA -0.264 3.914 4.120 0.097 0.000 0.244 50 V C 2.547 178.505 176.094 -0.228 0.000 1.041 50 V CA 1.317 63.563 62.300 -0.091 0.000 1.025 50 V CB -0.380 31.461 31.823 0.030 0.000 0.656 50 V HN 0.339 nan 8.190 nan 0.000 0.451 51 M N 0.224 119.596 119.600 -0.380 0.000 2.117 51 M HA -0.112 4.426 4.480 0.097 0.000 0.262 51 M C 2.422 178.589 176.300 -0.222 0.000 1.065 51 M CA 2.217 57.277 55.300 -0.400 0.000 1.114 51 M CB -1.547 30.777 32.600 -0.460 0.000 1.361 51 M HN 0.405 nan 8.290 nan 0.000 0.408 52 A N -0.175 122.578 122.820 -0.112 0.000 1.933 52 A HA -0.109 4.269 4.320 0.097 0.000 0.218 52 A C 2.498 180.072 177.584 -0.017 0.000 1.175 52 A CA 2.073 54.052 52.037 -0.097 0.000 0.628 52 A CB -0.748 18.229 19.000 -0.038 0.000 0.814 52 A HN 0.498 nan 8.150 nan 0.000 0.444 53 S N 0.074 115.774 115.700 -0.001 0.000 2.356 53 S HA -0.094 4.434 4.470 0.097 0.000 0.223 53 S C 1.828 176.364 174.600 -0.107 0.000 1.032 53 S CA 1.427 59.636 58.200 0.015 0.000 1.005 53 S CB -0.502 62.664 63.200 -0.057 0.000 0.867 53 S HN 0.511 nan 8.310 nan 0.000 0.449 54 L N 0.083 121.187 121.223 -0.198 0.000 2.079 54 L HA -0.173 4.225 4.340 0.097 0.000 0.210 54 L C 2.408 179.195 176.870 -0.138 0.000 1.081 54 L CA 1.670 56.357 54.840 -0.256 0.000 0.752 54 L CB -0.623 41.131 42.059 -0.510 0.000 0.896 54 L HN 0.361 nan 8.230 nan 0.000 0.433 55 Y N 0.530 120.671 120.300 -0.264 0.000 2.097 55 Y HA -0.326 4.285 4.550 0.101 0.000 0.282 55 Y C 2.599 178.384 175.900 -0.192 0.000 1.152 55 Y CA 1.981 59.940 58.100 -0.236 0.000 1.136 55 Y CB -0.600 37.659 38.460 -0.335 0.000 0.975 55 Y HN 0.182 nan 8.280 nan 0.000 0.498 56 H N -0.410 118.507 119.070 -0.255 0.000 2.319 56 H HA -0.169 4.444 4.556 0.095 0.000 0.299 56 H C 2.308 177.396 175.328 -0.400 0.000 1.092 56 H CA 2.151 57.983 56.048 -0.360 0.000 1.302 56 H CB -0.241 29.442 29.762 -0.131 0.000 1.373 56 H HN 0.351 nan 8.280 nan 0.000 0.497 57 I N -0.318 120.062 120.570 -0.316 0.000 2.179 57 I HA -0.312 3.917 4.170 0.097 0.000 0.242 57 I C 1.673 177.472 176.117 -0.530 0.000 1.088 57 I CA 1.294 62.237 61.300 -0.596 0.000 1.357 57 I CB -0.268 37.176 38.000 -0.925 0.000 1.051 57 I HN 0.262 nan 8.210 nan 0.000 0.409 58 Y N 0.127 120.215 120.300 -0.353 0.000 2.242 58 Y HA -0.165 4.445 4.550 0.101 0.000 0.291 58 Y C 2.524 178.287 175.900 -0.228 0.000 1.137 58 Y CA 1.063 59.013 58.100 -0.249 0.000 1.181 58 Y CB -0.696 37.667 38.460 -0.162 0.000 0.989 58 Y HN -0.113 nan 8.280 nan 0.000 0.527 59 V N -0.290 119.498 119.914 -0.209 0.000 2.287 59 V HA -0.385 3.794 4.120 0.097 0.000 0.248 59 V C 2.457 178.468 176.094 -0.140 0.000 1.053 59 V CA 1.925 64.089 62.300 -0.226 0.000 1.027 59 V CB -1.296 30.254 31.823 -0.455 0.000 0.646 59 V HN 0.469 nan 8.190 nan 0.000 0.447 60 A N -0.280 122.402 122.820 -0.229 0.000 1.841 60 A HA -0.186 4.192 4.320 0.097 0.000 0.214 60 A C 2.159 179.578 177.584 -0.275 0.000 1.195 60 A CA 2.044 53.877 52.037 -0.341 0.000 0.611 60 A CB -0.733 17.906 19.000 -0.601 0.000 0.835 60 A HN 0.459 nan 8.150 nan 0.000 0.443 61 L N 0.117 121.183 121.223 -0.263 0.000 2.013 61 L HA -0.218 4.180 4.340 0.097 0.000 0.212 61 L C 2.086 178.950 176.870 -0.011 0.000 1.073 61 L CA 2.754 57.495 54.840 -0.165 0.000 0.753 61 L CB -0.748 41.186 42.059 -0.209 0.000 0.890 61 L HN 0.544 nan 8.230 nan 0.000 0.432 62 E N -0.863 119.382 120.200 0.075 0.000 2.204 62 E HA -0.200 4.208 4.350 0.097 0.000 0.194 62 E C 2.089 178.742 176.600 0.089 0.000 0.989 62 E CA 1.013 57.510 56.400 0.161 0.000 0.824 62 E CB -0.007 29.827 29.700 0.224 0.000 0.756 62 E HN 0.616 nan 8.360 nan 0.000 0.477 63 E N 0.335 120.564 120.200 0.048 0.000 2.047 63 E HA -0.182 4.226 4.350 0.097 0.000 0.191 63 E C 1.879 178.495 176.600 0.027 0.000 0.987 63 E CA 0.747 57.181 56.400 0.056 0.000 0.799 63 E CB 0.175 29.944 29.700 0.115 0.000 0.752 63 E HN 0.144 nan 8.360 nan 0.000 0.449 64 E N 0.587 120.790 120.200 0.006 0.000 2.110 64 E HA -0.161 4.247 4.350 0.097 0.000 0.193 64 E C 2.112 178.627 176.600 -0.142 0.000 0.988 64 E CA 0.717 57.089 56.400 -0.046 0.000 0.804 64 E CB -0.201 29.458 29.700 -0.069 0.000 0.745 64 E HN 0.377 nan 8.360 nan 0.000 0.458 65 I N 1.189 121.669 120.570 -0.150 0.000 2.315 65 I HA -0.205 4.023 4.170 0.097 0.000 0.248 65 I C 2.089 178.115 176.117 -0.152 0.000 1.117 65 I CA 0.915 62.049 61.300 -0.277 0.000 1.404 65 I CB -0.117 37.864 38.000 -0.031 0.000 1.071 65 I HN -0.024 nan 8.210 nan 0.000 0.419 66 E N 0.474 120.657 120.200 -0.029 0.000 2.268 66 E HA -0.193 4.215 4.350 0.097 0.000 0.195 66 E C 2.081 178.630 176.600 -0.086 0.000 0.995 66 E CA 0.672 57.055 56.400 -0.027 0.000 0.836 66 E CB -0.242 29.478 29.700 0.033 0.000 0.763 66 E HN 0.433 nan 8.360 nan 0.000 0.491 67 R N 0.627 121.074 120.500 -0.088 0.000 2.127 67 R HA -0.005 4.393 4.340 0.097 0.000 0.217 67 R C 0.426 176.663 176.300 -0.106 0.000 1.074 67 R CA 0.990 57.042 56.100 -0.080 0.000 0.991 67 R CB 0.182 30.449 30.300 -0.054 0.000 0.895 67 R HN 0.038 nan 8.270 nan 0.000 0.450 68 N N 0.287 118.892 118.700 -0.158 0.000 2.204 68 N HA -0.001 4.798 4.740 0.097 0.000 0.219 68 N C 0.639 176.066 175.510 -0.138 0.000 1.151 68 N CA -0.131 52.837 53.050 -0.135 0.000 0.867 68 N CB 0.786 39.199 38.487 -0.125 0.000 1.043 68 N HN 0.249 nan 8.380 nan 0.000 0.516 69 K N 1.053 121.296 120.400 -0.262 0.000 2.218 69 K HA -0.127 4.251 4.320 0.097 0.000 0.205 69 K C 0.812 177.257 176.600 -0.258 0.000 1.046 69 K CA 1.203 57.233 56.287 -0.428 0.000 0.933 69 K CB 0.012 31.830 32.500 -1.136 0.000 0.728 69 K HN 0.203 nan 8.250 nan 0.000 0.454 70 E N 1.238 121.335 120.200 -0.171 0.000 2.299 70 E HA -0.017 4.391 4.350 0.097 0.000 0.193 70 E C 0.556 177.135 176.600 -0.034 0.000 0.998 70 E CA 0.166 56.511 56.400 -0.093 0.000 0.851 70 E CB 0.178 29.832 29.700 -0.076 0.000 0.795 70 E HN 0.269 nan 8.360 nan 0.000 0.492 71 S N 1.478 117.173 115.700 -0.008 0.000 2.572 71 S HA 0.053 4.582 4.470 0.097 0.000 0.279 71 S C -1.820 172.806 174.600 0.044 0.000 1.341 71 S CA -1.348 56.867 58.200 0.024 0.000 1.043 71 S CB 1.034 64.260 63.200 0.043 0.000 0.887 71 S HN -0.203 nan 8.310 nan 0.000 0.516 72 P HA -0.033 nan 4.420 nan 0.000 0.226 72 P C 1.215 178.533 177.300 0.030 0.000 1.153 72 P CA 0.572 63.682 63.100 0.017 0.000 0.777 72 P CB -0.160 31.545 31.700 0.008 0.000 0.794 73 V N -5.799 114.155 119.914 0.067 0.000 3.380 73 V HA 0.033 4.211 4.120 0.097 0.000 0.268 73 V C 1.423 177.610 176.094 0.155 0.000 1.168 73 V CA 1.380 63.735 62.300 0.092 0.000 1.156 73 V CB -1.198 30.690 31.823 0.108 0.000 0.785 73 V HN -0.001 nan 8.190 nan 0.000 0.487 74 F N -0.275 119.680 119.950 0.007 0.000 2.767 74 F HA 0.609 5.174 4.527 0.064 0.000 0.329 74 F C 2.264 178.071 175.800 0.011 0.000 0.912 74 F CA 0.398 58.416 58.000 0.029 0.000 1.115 74 F CB 0.071 39.100 39.000 0.048 0.000 0.936 74 F HN 0.083 nan 8.300 nan 0.000 0.624 75 A N 1.694 124.569 122.820 0.092 0.000 1.909 75 A HA -0.238 4.141 4.320 0.097 0.000 0.221 75 A C -0.436 177.092 177.584 -0.094 0.000 1.223 75 A CA 2.628 54.680 52.037 0.025 0.000 0.658 75 A CB -2.216 16.784 19.000 -0.001 0.000 0.831 75 A HN 0.353 nan 8.150 nan 0.000 0.462 76 P HA -0.094 nan 4.420 nan 0.000 0.220 76 P C 0.939 178.029 177.300 -0.351 0.000 1.144 76 P CA 1.746 64.720 63.100 -0.209 0.000 0.800 76 P CB -0.134 31.470 31.700 -0.161 0.000 0.772 77 V N -6.376 113.260 119.914 -0.464 0.000 3.121 77 V HA 0.251 4.429 4.120 0.097 0.000 0.344 77 V C 0.027 175.925 176.094 -0.328 0.000 1.390 77 V CA -0.822 61.168 62.300 -0.516 0.000 1.177 77 V CB -1.466 29.913 31.823 -0.740 0.000 1.163 77 V HN -0.077 nan 8.190 nan 0.000 0.484 78 Y N 1.937 121.949 120.300 -0.480 0.000 2.539 78 Y HA 0.629 5.232 4.550 0.089 0.000 0.352 78 Y C -0.630 175.039 175.900 -0.385 0.000 1.004 78 Y CA -1.859 56.173 58.100 -0.113 0.000 1.278 78 Y CB 0.480 38.959 38.460 0.032 0.000 1.136 78 Y HN 0.281 nan 8.280 nan 0.000 0.528 79 F N 8.865 128.739 119.950 -0.126 0.000 2.564 79 F HA 0.316 4.894 4.527 0.085 0.000 0.329 79 F C -1.596 174.052 175.800 -0.254 0.000 1.458 79 F CA -2.194 55.726 58.000 -0.133 0.000 1.117 79 F CB 0.599 39.727 39.000 0.214 0.000 1.383 79 F HN 0.388 nan 8.300 nan 0.000 0.571 80 P HA -0.238 nan 4.420 nan 0.000 0.215 80 P C 1.224 178.528 177.300 0.008 0.000 1.163 80 P CA 1.867 64.825 63.100 -0.237 0.000 0.894 80 P CB 0.535 32.004 31.700 -0.384 0.000 0.791 81 E N 0.287 120.488 120.200 0.003 0.000 2.077 81 E HA -0.175 4.233 4.350 0.097 0.000 0.193 81 E C 2.022 178.694 176.600 0.119 0.000 0.989 81 E CA 1.303 57.765 56.400 0.103 0.000 0.800 81 E CB -0.590 29.143 29.700 0.055 0.000 0.746 81 E HN 0.429 nan 8.360 nan 0.000 0.452 82 E N 0.127 120.344 120.200 0.029 0.000 2.152 82 E HA -0.015 4.393 4.350 0.097 0.000 0.192 82 E C 1.990 178.474 176.600 -0.193 0.000 0.983 82 E CA 0.609 56.918 56.400 -0.152 0.000 0.818 82 E CB 0.054 29.555 29.700 -0.333 0.000 0.758 82 E HN 0.183 nan 8.360 nan 0.000 0.467 83 L N 0.295 121.446 121.223 -0.120 0.000 2.642 83 L HA 0.124 4.522 4.340 0.097 0.000 0.233 83 L C 0.751 177.595 176.870 -0.044 0.000 1.077 83 L CA -0.343 54.402 54.840 -0.157 0.000 0.879 83 L CB -0.240 41.418 42.059 -0.668 0.000 1.151 83 L HN 0.282 nan 8.230 nan 0.000 0.495 84 H N 1.206 120.240 119.070 -0.059 0.000 3.140 84 H HA -0.006 4.607 4.556 0.095 0.000 0.316 84 H C 0.072 175.344 175.328 -0.095 0.000 0.986 84 H CA 0.326 56.380 56.048 0.010 0.000 1.397 84 H CB 0.761 30.537 29.762 0.024 0.000 1.377 84 H HN 0.123 nan 8.280 nan 0.000 0.585 85 R N 3.011 123.416 120.500 -0.157 0.000 2.419 85 R HA 0.033 4.431 4.340 0.097 0.000 0.235 85 R C 2.103 178.291 176.300 -0.185 0.000 0.899 85 R CA 0.035 55.904 56.100 -0.385 0.000 1.048 85 R CB -0.053 29.784 30.300 -0.771 0.000 1.182 85 R HN 0.692 nan 8.270 nan 0.000 0.544 86 K N 1.506 121.900 120.400 -0.010 0.000 2.034 86 K HA -0.152 4.226 4.320 0.097 0.000 0.214 86 K C 1.866 178.519 176.600 0.088 0.000 1.051 86 K CA 1.990 58.319 56.287 0.068 0.000 0.931 86 K CB -0.044 32.528 32.500 0.120 0.000 0.715 86 K HN 0.081 nan 8.250 nan 0.000 0.446 87 A N 0.846 123.731 122.820 0.109 0.000 1.908 87 A HA -0.143 4.236 4.320 0.097 0.000 0.218 87 A C 2.331 179.904 177.584 -0.019 0.000 1.181 87 A CA 2.093 54.178 52.037 0.081 0.000 0.627 87 A CB -0.879 18.209 19.000 0.146 0.000 0.818 87 A HN 0.546 nan 8.150 nan 0.000 0.445 88 A N -0.304 122.456 122.820 -0.099 0.000 1.877 88 A HA -0.066 4.313 4.320 0.097 0.000 0.216 88 A C 2.182 179.716 177.584 -0.084 0.000 1.186 88 A CA 1.565 53.523 52.037 -0.131 0.000 0.620 88 A CB -0.640 18.215 19.000 -0.243 0.000 0.822 88 A HN 0.477 nan 8.150 nan 0.000 0.443 89 L N -0.693 120.486 121.223 -0.073 0.000 2.083 89 L HA -0.204 4.194 4.340 0.097 0.000 0.209 89 L C 2.580 179.317 176.870 -0.222 0.000 1.083 89 L CA 1.555 56.337 54.840 -0.097 0.000 0.752 89 L CB -0.593 41.439 42.059 -0.045 0.000 0.899 89 L HN 0.488 nan 8.230 nan 0.000 0.433 90 E N -0.477 119.608 120.200 -0.193 0.000 2.077 90 E HA -0.240 4.169 4.350 0.097 0.000 0.193 90 E C 2.275 178.588 176.600 -0.478 0.000 0.989 90 E CA 0.925 57.051 56.400 -0.457 0.000 0.800 90 E CB -0.047 29.623 29.700 -0.050 0.000 0.746 90 E HN 0.481 nan 8.360 nan 0.000 0.452 91 Q N 0.774 120.447 119.800 -0.211 0.000 2.084 91 Q HA -0.164 4.234 4.340 0.097 0.000 0.202 91 Q C 1.755 177.683 176.000 -0.120 0.000 0.978 91 Q CA 1.157 56.879 55.803 -0.136 0.000 0.844 91 Q CB -0.198 28.497 28.738 -0.070 0.000 0.898 91 Q HN 0.330 nan 8.270 nan 0.000 0.426 92 D N 0.700 121.060 120.400 -0.067 0.000 2.097 92 D HA -0.092 4.606 4.640 0.097 0.000 0.195 92 D C 2.148 178.571 176.300 0.205 0.000 0.989 92 D CA 0.714 54.801 54.000 0.145 0.000 0.827 92 D CB -0.209 40.752 40.800 0.268 0.000 0.966 92 D HN 0.182 nan 8.370 nan 0.000 0.456 93 L N 0.678 121.795 121.223 -0.176 0.000 2.131 93 L HA -0.118 4.280 4.340 0.097 0.000 0.210 93 L C 2.463 179.110 176.870 -0.370 0.000 1.092 93 L CA 0.849 55.515 54.840 -0.291 0.000 0.759 93 L CB -0.398 41.100 42.059 -0.935 0.000 0.903 93 L HN -0.018 nan 8.230 nan 0.000 0.435 94 A N -0.199 122.238 122.820 -0.638 0.000 1.969 94 A HA -0.248 4.130 4.320 0.097 0.000 0.218 94 A C 2.113 179.693 177.584 -0.006 0.000 1.169 94 A CA 1.352 53.229 52.037 -0.267 0.000 0.635 94 A CB -0.596 18.322 19.000 -0.136 0.000 0.810 94 A HN 0.429 nan 8.150 nan 0.000 0.445 95 F N -1.166 118.695 119.950 -0.148 0.000 2.149 95 F HA -0.031 4.553 4.527 0.096 0.000 0.294 95 F C 1.861 177.536 175.800 -0.208 0.000 1.095 95 F CA 1.265 59.133 58.000 -0.221 0.000 1.276 95 F CB -0.411 38.359 39.000 -0.383 0.000 1.023 95 F HN 0.335 nan 8.300 nan 0.000 0.480 96 W N -1.447 119.830 121.300 -0.038 0.000 2.436 96 W HA -0.100 4.618 4.660 0.098 0.000 0.284 96 W C 1.417 177.827 176.519 -0.181 0.000 1.225 96 W CA 0.904 58.177 57.345 -0.120 0.000 1.271 96 W CB -0.451 29.104 29.460 0.160 0.000 1.114 96 W HN 0.016 nan 8.180 nan 0.000 0.559 97 Y N -0.415 119.971 120.300 0.144 0.000 2.481 97 Y HA 0.430 5.038 4.550 0.097 0.000 0.247 97 Y C 1.286 177.257 175.900 0.119 0.000 1.151 97 Y CA 0.200 58.389 58.100 0.148 0.000 1.238 97 Y CB 0.229 38.826 38.460 0.229 0.000 1.179 97 Y HN -0.082 nan 8.280 nan 0.000 0.524 98 G N 1.146 110.065 108.800 0.197 0.000 2.710 98 G HA2 -0.194 3.824 3.960 0.097 0.000 0.668 98 G HA3 -0.194 3.824 3.960 0.097 0.000 0.668 98 G C -1.911 173.157 174.900 0.280 0.000 1.320 98 G CA -0.510 44.680 45.100 0.150 0.000 0.860 98 G HN -0.013 nan 8.290 nan 0.000 0.538 99 P HA -0.100 nan 4.420 nan 0.000 0.222 99 P C 0.962 178.342 177.300 0.134 0.000 1.142 99 P CA 1.237 64.456 63.100 0.197 0.000 0.788 99 P CB 0.048 31.807 31.700 0.099 0.000 0.767 100 R N -0.466 120.087 120.500 0.088 0.000 2.700 100 R HA 0.129 4.527 4.340 0.097 0.000 0.399 100 R C 1.734 177.964 176.300 -0.118 0.000 1.115 100 R CA -0.424 55.627 56.100 -0.081 0.000 1.058 100 R CB -0.333 29.940 30.300 -0.045 0.000 1.389 100 R HN 0.300 nan 8.270 nan 0.000 0.582 101 W N 0.441 121.734 121.300 -0.012 0.000 2.350 101 W HA -0.226 4.492 4.660 0.096 0.000 0.289 101 W C 1.072 177.484 176.519 -0.179 0.000 1.215 101 W CA 0.851 58.160 57.345 -0.059 0.000 1.236 101 W CB -0.599 28.819 29.460 -0.071 0.000 1.130 101 W HN 0.249 nan 8.180 nan 0.000 0.541 102 Q N 1.231 120.267 119.800 -1.272 0.000 2.226 102 Q HA -0.191 4.207 4.340 0.097 0.000 0.204 102 Q C 1.667 177.393 176.000 -0.458 0.000 0.975 102 Q CA 2.206 57.338 55.803 -1.118 0.000 0.866 102 Q CB -0.130 27.839 28.738 -1.281 0.000 0.915 102 Q HN 0.452 nan 8.270 nan 0.000 0.440 103 E N -1.046 118.960 120.200 -0.323 0.000 2.474 103 E HA -0.020 4.388 4.350 0.097 0.000 0.195 103 E C 1.177 177.742 176.600 -0.059 0.000 1.039 103 E CA 0.596 56.904 56.400 -0.153 0.000 0.881 103 E CB 0.992 30.618 29.700 -0.123 0.000 0.970 103 E HN 0.368 nan 8.360 nan 0.000 0.486 104 V N -1.787 118.107 119.914 -0.034 0.000 3.497 104 V HA 0.223 4.401 4.120 0.097 0.000 0.272 104 V C 0.786 176.925 176.094 0.074 0.000 1.474 104 V CA -0.547 61.794 62.300 0.068 0.000 1.025 104 V CB -0.411 31.507 31.823 0.159 0.000 0.820 104 V HN 0.127 nan 8.190 nan 0.000 0.437 105 I N 1.216 121.716 120.570 -0.117 0.000 2.813 105 I HA 0.414 4.642 4.170 0.097 0.000 0.287 105 I C -1.673 174.461 176.117 0.027 0.000 1.196 105 I CA -1.451 59.654 61.300 -0.325 0.000 1.421 105 I CB -0.223 37.474 38.000 -0.506 0.000 1.365 105 I HN 0.081 nan 8.210 nan 0.000 0.591 106 P HA 0.088 nan 4.420 nan 0.000 0.277 106 P C -1.339 176.162 177.300 0.335 0.000 1.240 106 P CA 0.078 63.301 63.100 0.204 0.000 0.798 106 P CB 0.753 32.569 31.700 0.193 0.000 0.979 107 Y N 1.662 121.992 120.300 0.049 0.000 2.513 107 Y HA 0.192 4.798 4.550 0.094 0.000 0.341 107 Y C 0.178 176.020 175.900 -0.096 0.000 1.075 107 Y CA -0.848 57.185 58.100 -0.112 0.000 1.190 107 Y CB -0.179 38.154 38.460 -0.210 0.000 1.111 107 Y HN 0.386 nan 8.280 nan 0.000 0.644 108 T N 0.627 115.110 114.554 -0.117 0.000 2.748 108 T HA 0.225 4.633 4.350 0.097 0.000 0.304 108 T C -1.820 172.695 174.700 -0.310 0.000 1.041 108 T CA -1.246 60.752 62.100 -0.171 0.000 1.033 108 T CB 1.324 70.156 68.868 -0.060 0.000 0.995 108 T HN 0.237 nan 8.240 nan 0.000 0.536 109 P HA 0.008 nan 4.420 nan 0.000 0.217 109 P C 1.674 178.877 177.300 -0.162 0.000 1.150 109 P CA 1.527 64.506 63.100 -0.202 0.000 0.832 109 P CB -0.334 31.293 31.700 -0.123 0.000 0.787 110 A N -0.991 121.759 122.820 -0.116 0.000 1.902 110 A HA -0.202 4.176 4.320 0.097 0.000 0.217 110 A C 2.170 179.717 177.584 -0.061 0.000 1.181 110 A CA 1.878 53.865 52.037 -0.083 0.000 0.623 110 A CB -1.431 17.524 19.000 -0.076 0.000 0.818 110 A HN 0.097 nan 8.150 nan 0.000 0.443 111 M N -1.422 118.128 119.600 -0.084 0.000 2.067 111 M HA -0.223 4.315 4.480 0.097 0.000 0.260 111 M C 2.531 178.799 176.300 -0.054 0.000 1.069 111 M CA 2.053 57.335 55.300 -0.030 0.000 1.117 111 M CB -0.477 32.130 32.600 0.013 0.000 1.334 111 M HN 0.553 nan 8.290 nan 0.000 0.407 112 Q N 0.229 119.839 119.800 -0.318 0.000 2.152 112 Q HA -0.222 4.176 4.340 0.097 0.000 0.206 112 Q C 2.123 178.066 176.000 -0.095 0.000 0.985 112 Q CA 1.705 57.291 55.803 -0.363 0.000 0.863 112 Q CB -0.018 28.358 28.738 -0.603 0.000 0.904 112 Q HN 0.354 nan 8.270 nan 0.000 0.422 113 R N -1.127 119.327 120.500 -0.077 0.000 2.090 113 R HA -0.157 4.241 4.340 0.097 0.000 0.228 113 R C 2.059 178.380 176.300 0.035 0.000 1.110 113 R CA 1.134 57.217 56.100 -0.029 0.000 0.973 113 R CB -0.155 30.115 30.300 -0.051 0.000 0.869 113 R HN 0.327 nan 8.270 nan 0.000 0.440 114 Y N 0.596 120.834 120.300 -0.104 0.000 2.163 114 Y HA -0.162 4.440 4.550 0.087 0.000 0.288 114 Y C 2.021 177.835 175.900 -0.143 0.000 1.136 114 Y CA 1.024 59.053 58.100 -0.118 0.000 1.147 114 Y CB -0.495 37.880 38.460 -0.141 0.000 0.987 114 Y HN -0.196 nan 8.280 nan 0.000 0.509 115 V N 0.764 120.719 119.914 0.069 0.000 2.287 115 V HA -0.342 3.836 4.120 0.097 0.000 0.248 115 V C 2.472 178.538 176.094 -0.046 0.000 1.053 115 V CA 2.373 64.632 62.300 -0.067 0.000 1.027 115 V CB -0.733 31.116 31.823 0.044 0.000 0.646 115 V HN 0.317 nan 8.190 nan 0.000 0.447 116 K N 0.207 120.636 120.400 0.048 0.000 2.032 116 K HA -0.285 4.093 4.320 0.097 0.000 0.209 116 K C 2.352 178.972 176.600 0.033 0.000 1.048 116 K CA 2.000 58.328 56.287 0.068 0.000 0.927 116 K CB -0.161 32.363 32.500 0.040 0.000 0.712 116 K HN 0.236 nan 8.250 nan 0.000 0.441 117 R N 1.122 121.623 120.500 0.001 0.000 2.092 117 R HA -0.006 4.392 4.340 0.097 0.000 0.231 117 R C 2.135 178.372 176.300 -0.104 0.000 1.119 117 R CA 1.281 57.367 56.100 -0.024 0.000 0.970 117 R CB -0.649 29.642 30.300 -0.014 0.000 0.864 117 R HN 0.307 nan 8.270 nan 0.000 0.440 118 L N -0.400 120.712 121.223 -0.184 0.000 2.046 118 L HA -0.221 4.177 4.340 0.097 0.000 0.208 118 L C 2.360 179.102 176.870 -0.213 0.000 1.077 118 L CA 1.490 56.129 54.840 -0.336 0.000 0.747 118 L CB -0.581 41.239 42.059 -0.398 0.000 0.896 118 L HN 0.367 nan 8.230 nan 0.000 0.432 119 H N -0.172 118.846 119.070 -0.086 0.000 2.389 119 H HA -0.106 4.510 4.556 0.101 0.000 0.299 119 H C 2.161 177.459 175.328 -0.050 0.000 1.081 119 H CA 1.123 57.134 56.048 -0.063 0.000 1.345 119 H CB 0.020 29.756 29.762 -0.043 0.000 1.393 119 H HN 0.450 nan 8.280 nan 0.000 0.520 120 E N 0.175 120.420 120.200 0.076 0.000 2.038 120 E HA -0.122 4.286 4.350 0.097 0.000 0.195 120 E C 2.423 179.037 176.600 0.025 0.000 1.000 120 E CA 1.268 57.691 56.400 0.040 0.000 0.803 120 E CB 0.014 29.730 29.700 0.026 0.000 0.750 120 E HN 0.105 nan 8.360 nan 0.000 0.448 121 V N 0.900 120.816 119.914 0.003 0.000 2.255 121 V HA -0.229 3.950 4.120 0.097 0.000 0.247 121 V C 2.372 178.475 176.094 0.015 0.000 1.051 121 V CA 2.107 64.417 62.300 0.016 0.000 1.018 121 V CB -1.013 30.812 31.823 0.003 0.000 0.641 121 V HN 0.458 nan 8.190 nan 0.000 0.445 122 G N -1.024 107.772 108.800 -0.006 0.000 2.498 122 G HA2 -0.190 3.828 3.960 0.097 0.000 0.219 122 G HA3 -0.190 3.828 3.960 0.097 0.000 0.219 122 G C 1.752 176.655 174.900 0.004 0.000 1.119 122 G CA 0.549 45.643 45.100 -0.010 0.000 0.766 122 G HN 0.474 nan 8.290 nan 0.000 0.552 123 R N -0.750 119.761 120.500 0.017 0.000 2.123 123 R HA 0.088 4.486 4.340 0.097 0.000 0.209 123 R C 2.738 179.043 176.300 0.008 0.000 1.078 123 R CA 1.433 57.538 56.100 0.008 0.000 1.028 123 R CB -0.038 30.266 30.300 0.006 0.000 0.939 123 R HN 0.423 nan 8.270 nan 0.000 0.463 124 T N -1.559 113.004 114.554 0.015 0.000 3.000 124 T HA 0.065 4.473 4.350 0.097 0.000 0.248 124 T C 0.512 175.226 174.700 0.023 0.000 1.034 124 T CA -0.083 62.027 62.100 0.016 0.000 1.060 124 T CB 0.365 69.242 68.868 0.016 0.000 0.983 124 T HN 0.300 nan 8.240 nan 0.000 0.482 125 E N 1.245 121.464 120.200 0.032 0.000 3.832 125 E HA 0.245 4.653 4.350 0.097 0.000 0.250 125 E C -2.376 174.261 176.600 0.061 0.000 1.215 125 E CA -1.747 54.680 56.400 0.045 0.000 1.179 125 E CB 1.231 30.960 29.700 0.049 0.000 1.270 125 E HN 0.202 nan 8.360 nan 0.000 0.405 126 P HA -0.246 nan 4.420 nan 0.000 0.223 126 P C 1.133 178.507 177.300 0.123 0.000 1.144 126 P CA 1.233 64.371 63.100 0.064 0.000 0.783 126 P CB 0.236 31.955 31.700 0.033 0.000 0.771 127 E N 0.539 120.804 120.200 0.108 0.000 2.409 127 E HA -0.109 4.299 4.350 0.097 0.000 0.198 127 E C 1.795 178.483 176.600 0.146 0.000 1.024 127 E CA 0.721 57.194 56.400 0.122 0.000 0.861 127 E CB -1.022 28.726 29.700 0.079 0.000 0.788 127 E HN 0.365 nan 8.360 nan 0.000 0.521 128 L N 0.025 121.339 121.223 0.152 0.000 2.529 128 L HA 0.079 4.477 4.340 0.097 0.000 0.223 128 L C 2.197 179.229 176.870 0.269 0.000 1.113 128 L CA -0.172 54.774 54.840 0.177 0.000 0.861 128 L CB -0.225 41.928 42.059 0.156 0.000 1.012 128 L HN 0.067 nan 8.230 nan 0.000 0.461 129 L N 0.224 121.616 121.223 0.282 0.000 2.081 129 L HA -0.206 4.193 4.340 0.097 0.000 0.212 129 L C 2.472 179.668 176.870 0.543 0.000 1.080 129 L CA 1.526 56.572 54.840 0.344 0.000 0.754 129 L CB -0.495 41.664 42.059 0.167 0.000 0.893 129 L HN 0.079 nan 8.230 nan 0.000 0.433 130 V N -0.464 119.773 119.914 0.538 0.000 2.392 130 V HA -0.291 3.887 4.120 0.097 0.000 0.249 130 V C 2.563 178.888 176.094 0.385 0.000 1.059 130 V CA 1.819 64.386 62.300 0.445 0.000 1.051 130 V CB -0.580 31.352 31.823 0.181 0.000 0.658 130 V HN 0.553 nan 8.190 nan 0.000 0.455 131 A N -1.213 121.773 122.820 0.276 0.000 1.978 131 A HA -0.268 4.111 4.320 0.097 0.000 0.220 131 A C 1.886 179.566 177.584 0.160 0.000 1.170 131 A CA 2.289 54.437 52.037 0.184 0.000 0.636 131 A CB -0.834 18.201 19.000 0.057 0.000 0.810 131 A HN 0.809 nan 8.150 nan 0.000 0.448 132 H N -1.197 118.020 119.070 0.246 0.000 2.415 132 H HA 0.297 4.938 4.556 0.142 0.000 0.297 132 H C 2.446 177.877 175.328 0.172 0.000 1.048 132 H CA 1.061 57.207 56.048 0.163 0.000 1.365 132 H CB -0.037 29.790 29.762 0.108 0.000 1.421 132 H HN 0.495 nan 8.280 nan 0.000 0.533 133 A N 0.585 123.686 122.820 0.468 0.000 1.877 133 A HA -0.247 4.131 4.320 0.097 0.000 0.216 133 A C 2.131 180.004 177.584 0.482 0.000 1.186 133 A CA 1.796 54.166 52.037 0.555 0.000 0.620 133 A CB -1.112 18.459 19.000 0.953 0.000 0.822 133 A HN 0.597 nan 8.150 nan 0.000 0.443 134 Y N 1.162 121.705 120.300 0.405 0.000 2.070 134 Y HA -0.231 4.374 4.550 0.092 0.000 0.280 134 Y C 2.555 178.549 175.900 0.157 0.000 1.148 134 Y CA 2.599 60.892 58.100 0.323 0.000 1.125 134 Y CB -1.031 37.614 38.460 0.310 0.000 0.975 134 Y HN 0.264 nan 8.280 nan 0.000 0.492 135 T N 1.581 116.072 114.554 -0.104 0.000 2.635 135 T HA -0.206 4.203 4.350 0.097 0.000 0.267 135 T C 1.992 176.515 174.700 -0.296 0.000 1.040 135 T CA 1.815 63.707 62.100 -0.347 0.000 1.156 135 T CB -0.220 68.492 68.868 -0.260 0.000 0.863 135 T HN 0.280 nan 8.240 nan 0.000 0.430 136 R N -0.432 119.958 120.500 -0.183 0.000 2.055 136 R HA 0.010 4.408 4.340 0.097 0.000 0.228 136 R C 2.400 178.679 176.300 -0.035 0.000 1.143 136 R CA 1.305 57.288 56.100 -0.195 0.000 0.945 136 R CB -0.819 29.218 30.300 -0.438 0.000 0.841 136 R HN 0.432 nan 8.270 nan 0.000 0.429 137 Y N 0.993 121.368 120.300 0.125 0.000 2.089 137 Y HA -0.201 4.402 4.550 0.088 0.000 0.282 137 Y C 2.346 178.176 175.900 -0.115 0.000 1.139 137 Y CA 1.057 59.207 58.100 0.084 0.000 1.123 137 Y CB -0.835 37.633 38.460 0.014 0.000 0.980 137 Y HN -0.041 nan 8.280 nan 0.000 0.493 138 L N -0.362 120.820 121.223 -0.069 0.000 2.131 138 L HA -0.116 4.282 4.340 0.097 0.000 0.210 138 L C 2.548 179.361 176.870 -0.095 0.000 1.092 138 L CA 1.926 56.676 54.840 -0.150 0.000 0.759 138 L CB -1.377 40.557 42.059 -0.208 0.000 0.903 138 L HN 0.301 nan 8.230 nan 0.000 0.435 139 G N -1.206 107.538 108.800 -0.095 0.000 2.404 139 G HA2 -0.234 3.784 3.960 0.097 0.000 0.215 139 G HA3 -0.234 3.784 3.960 0.097 0.000 0.215 139 G C 1.285 176.235 174.900 0.084 0.000 1.174 139 G CA 0.725 45.824 45.100 -0.002 0.000 0.780 139 G HN 0.327 nan 8.290 nan 0.000 0.537 140 D N 0.075 120.562 120.400 0.144 0.000 2.178 140 D HA -0.060 4.638 4.640 0.097 0.000 0.202 140 D C 2.356 178.753 176.300 0.161 0.000 0.974 140 D CA 0.370 54.512 54.000 0.237 0.000 0.841 140 D CB -0.134 40.911 40.800 0.409 0.000 0.953 140 D HN 0.210 nan 8.370 nan 0.000 0.478 141 L N 0.611 121.833 121.223 -0.001 0.000 2.093 141 L HA -0.067 4.331 4.340 0.097 0.000 0.208 141 L C 2.145 178.977 176.870 -0.062 0.000 1.085 141 L CA 1.415 56.124 54.840 -0.217 0.000 0.755 141 L CB -0.362 41.430 42.059 -0.445 0.000 0.904 141 L HN -0.167 nan 8.230 nan 0.000 0.435 142 S N -0.814 114.883 115.700 -0.005 0.000 2.377 142 S HA 0.009 4.537 4.470 0.097 0.000 0.223 142 S C 1.716 176.357 174.600 0.067 0.000 1.030 142 S CA 0.963 59.181 58.200 0.029 0.000 0.970 142 S CB -0.480 62.747 63.200 0.044 0.000 0.830 142 S HN 0.613 nan 8.310 nan 0.000 0.473 143 G N 0.607 109.468 108.800 0.101 0.000 2.838 143 G HA2 0.244 4.262 3.960 0.097 0.000 0.210 143 G HA3 0.244 4.262 3.960 0.097 0.000 0.210 143 G C 1.333 176.319 174.900 0.144 0.000 1.153 143 G CA 0.533 45.700 45.100 0.112 0.000 0.778 143 G HN 0.514 nan 8.290 nan 0.000 0.539 144 G N 1.131 110.049 108.800 0.197 0.000 2.574 144 G HA2 -0.316 3.703 3.960 0.097 0.000 0.220 144 G HA3 -0.316 3.703 3.960 0.097 0.000 0.220 144 G C 1.781 176.809 174.900 0.214 0.000 1.173 144 G CA 1.256 46.543 45.100 0.311 0.000 0.772 144 G HN 0.395 nan 8.290 nan 0.000 0.585 145 Q N 0.134 120.007 119.800 0.121 0.000 2.050 145 Q HA -0.059 4.339 4.340 0.097 0.000 0.202 145 Q C 3.011 179.024 176.000 0.022 0.000 0.980 145 Q CA 1.283 57.124 55.803 0.064 0.000 0.840 145 Q CB -1.049 27.718 28.738 0.048 0.000 0.898 145 Q HN 0.435 nan 8.270 nan 0.000 0.424 146 V N 1.611 121.544 119.914 0.032 0.000 2.223 146 V HA -0.254 3.924 4.120 0.097 0.000 0.244 146 V C 2.567 178.665 176.094 0.008 0.000 1.045 146 V CA 1.602 63.915 62.300 0.022 0.000 1.000 146 V CB -0.847 30.997 31.823 0.035 0.000 0.635 146 V HN 0.240 nan 8.190 nan 0.000 0.445 147 L N -0.028 121.198 121.223 0.005 0.000 2.081 147 L HA -0.276 4.123 4.340 0.097 0.000 0.212 147 L C 2.602 179.402 176.870 -0.118 0.000 1.080 147 L CA 2.054 56.896 54.840 0.003 0.000 0.754 147 L CB -0.695 41.328 42.059 -0.062 0.000 0.893 147 L HN 0.382 nan 8.230 nan 0.000 0.433 148 K N 0.959 121.137 120.400 -0.371 0.000 1.985 148 K HA -0.269 4.110 4.320 0.097 0.000 0.210 148 K C 2.255 178.724 176.600 -0.219 0.000 1.047 148 K CA 1.850 57.815 56.287 -0.538 0.000 0.932 148 K CB -0.096 32.183 32.500 -0.369 0.000 0.716 148 K HN 0.093 nan 8.250 nan 0.000 0.439 149 K N 0.704 121.037 120.400 -0.111 0.000 2.152 149 K HA -0.141 4.238 4.320 0.097 0.000 0.206 149 K C 2.058 178.622 176.600 -0.060 0.000 1.048 149 K CA 1.431 57.678 56.287 -0.066 0.000 0.933 149 K CB -0.094 32.386 32.500 -0.034 0.000 0.721 149 K HN 0.215 nan 8.250 nan 0.000 0.447 150 I N 0.587 121.142 120.570 -0.024 0.000 2.113 150 I HA -0.256 3.972 4.170 0.097 0.000 0.238 150 I C 2.443 178.496 176.117 -0.106 0.000 1.070 150 I CA 1.352 62.649 61.300 -0.005 0.000 1.332 150 I CB -0.470 37.623 38.000 0.155 0.000 1.044 150 I HN 0.227 nan 8.210 nan 0.000 0.402 151 A N -0.208 122.528 122.820 -0.140 0.000 2.019 151 A HA -0.258 4.120 4.320 0.097 0.000 0.219 151 A C 2.281 179.688 177.584 -0.295 0.000 1.164 151 A CA 1.563 53.382 52.037 -0.365 0.000 0.644 151 A CB -0.653 17.993 19.000 -0.590 0.000 0.805 151 A HN 0.541 nan 8.150 nan 0.000 0.449 152 Q N -0.536 119.151 119.800 -0.189 0.000 2.167 152 Q HA -0.147 4.252 4.340 0.097 0.000 0.202 152 Q C 2.042 177.984 176.000 -0.096 0.000 0.970 152 Q CA 1.778 57.508 55.803 -0.121 0.000 0.855 152 Q CB -0.070 28.614 28.738 -0.091 0.000 0.911 152 Q HN 0.692 nan 8.270 nan 0.000 0.438 153 K N -1.098 119.243 120.400 -0.098 0.000 2.262 153 K HA 0.081 4.459 4.320 0.097 0.000 0.200 153 K C 1.675 178.220 176.600 -0.092 0.000 1.049 153 K CA 0.747 56.987 56.287 -0.078 0.000 0.979 153 K CB 0.094 32.556 32.500 -0.063 0.000 0.773 153 K HN 0.187 nan 8.250 nan 0.000 0.474 154 A N 0.976 123.715 122.820 -0.134 0.000 1.878 154 A HA 0.037 4.415 4.320 0.097 0.000 0.213 154 A C 1.946 179.453 177.584 -0.128 0.000 1.192 154 A CA 0.751 52.699 52.037 -0.149 0.000 0.619 154 A CB -0.446 18.420 19.000 -0.224 0.000 0.837 154 A HN 0.241 nan 8.150 nan 0.000 0.446 155 L N -1.213 119.922 121.223 -0.147 0.000 2.156 155 L HA -0.036 4.362 4.340 0.097 0.000 0.208 155 L C -0.109 176.756 176.870 -0.008 0.000 1.095 155 L CA 0.556 55.354 54.840 -0.070 0.000 0.770 155 L CB -0.718 41.303 42.059 -0.063 0.000 0.914 155 L HN 0.262 nan 8.230 nan 0.000 0.439 156 D N 1.377 121.762 120.400 -0.025 0.000 2.737 156 D HA -0.139 4.559 4.640 0.097 0.000 0.238 156 D C -0.090 176.222 176.300 0.021 0.000 1.157 156 D CA 0.649 54.643 54.000 -0.010 0.000 0.694 156 D CB -1.093 39.699 40.800 -0.014 0.000 1.021 156 D HN 0.283 nan 8.370 nan 0.000 0.420 157 L N -1.938 119.307 121.223 0.037 0.000 2.476 157 L HA 0.558 4.957 4.340 0.097 0.000 0.264 157 L C -0.669 176.210 176.870 0.013 0.000 1.224 157 L CA -1.303 53.571 54.840 0.057 0.000 0.821 157 L CB -0.392 41.689 42.059 0.036 0.000 1.101 157 L HN -0.093 nan 8.230 nan 0.000 0.488 158 P HA 0.009 nan 4.420 nan 0.000 0.321 158 P C 0.207 177.488 177.300 -0.032 0.000 1.338 158 P CA -0.030 63.075 63.100 0.007 0.000 0.764 158 P CB 0.189 31.912 31.700 0.037 0.000 1.641 159 S N -3.086 112.595 115.700 -0.031 0.000 2.601 159 S HA 0.068 4.596 4.470 0.097 0.000 0.244 159 S C 1.474 176.036 174.600 -0.063 0.000 1.001 159 S CA 0.254 58.425 58.200 -0.049 0.000 0.984 159 S CB -1.107 62.073 63.200 -0.032 0.000 0.842 159 S HN 0.473 nan 8.310 nan 0.000 0.474 160 S N 1.480 117.139 115.700 -0.068 0.000 2.420 160 S HA 0.077 4.606 4.470 0.097 0.000 0.237 160 S C 1.869 176.388 174.600 -0.136 0.000 1.023 160 S CA 1.011 59.171 58.200 -0.067 0.000 0.991 160 S CB -1.348 61.853 63.200 0.001 0.000 0.792 160 S HN 1.759 nan 8.310 nan 0.000 0.488 161 G N 0.688 109.375 108.800 -0.187 0.000 2.176 161 G HA2 -0.220 3.799 3.960 0.097 0.000 0.252 161 G HA3 -0.220 3.799 3.960 0.097 0.000 0.252 161 G C -0.246 174.511 174.900 -0.237 0.000 1.024 161 G CA 0.459 45.456 45.100 -0.171 0.000 0.755 161 G HN 0.691 nan 8.290 nan 0.000 0.507 162 E N -2.451 117.477 120.200 -0.452 0.000 2.456 162 E HA 0.624 5.032 4.350 0.097 0.000 0.276 162 E C 0.974 176.978 176.600 -0.992 0.000 0.981 162 E CA -0.672 55.392 56.400 -0.561 0.000 0.814 162 E CB 1.429 30.839 29.700 -0.483 0.000 1.382 162 E HN 1.216 nan 8.360 nan 0.000 0.459 163 G N 0.008 108.420 108.800 -0.647 0.000 2.234 163 G HA2 -0.251 3.767 3.960 0.097 0.000 0.235 163 G HA3 -0.251 3.767 3.960 0.097 0.000 0.235 163 G C 0.434 175.558 174.900 0.373 0.000 0.997 163 G CA 0.226 45.104 45.100 -0.369 0.000 0.623 163 G HN 0.338 nan 8.290 nan 0.000 0.514 164 L N 0.488 121.842 121.223 0.218 0.000 3.267 164 L HA 0.548 4.946 4.340 0.097 0.000 0.289 164 L C 2.372 179.427 176.870 0.309 0.000 1.260 164 L CA 0.474 55.599 54.840 0.475 0.000 1.034 164 L CB 0.447 42.761 42.059 0.425 0.000 1.413 164 L HN 0.264 nan 8.230 nan 0.000 0.594 165 A N 0.610 123.504 122.820 0.123 0.000 1.940 165 A HA -0.276 4.102 4.320 0.097 0.000 0.219 165 A C 1.983 179.506 177.584 -0.102 0.000 1.176 165 A CA 1.592 53.625 52.037 -0.005 0.000 0.631 165 A CB -0.580 18.388 19.000 -0.053 0.000 0.814 165 A HN 0.490 nan 8.150 nan 0.000 0.446 166 F N -0.010 119.782 119.950 -0.264 0.000 2.184 166 F HA -0.199 4.383 4.527 0.091 0.000 0.301 166 F C 1.295 176.690 175.800 -0.674 0.000 1.076 166 F CA 1.360 59.026 58.000 -0.558 0.000 1.295 166 F CB -0.410 38.178 39.000 -0.687 0.000 1.026 166 F HN 0.211 nan 8.300 nan 0.000 0.494 167 F N -0.053 119.747 119.950 -0.249 0.000 2.804 167 F HA 0.159 4.744 4.527 0.097 0.000 0.303 167 F C 0.605 176.283 175.800 -0.202 0.000 1.154 167 F CA 0.348 58.192 58.000 -0.259 0.000 1.401 167 F CB -0.650 38.365 39.000 0.025 0.000 1.106 167 F HN -0.300 nan 8.300 nan 0.000 0.568 168 T N 0.268 114.701 114.554 -0.201 0.000 2.840 168 T HA 0.359 4.768 4.350 0.097 0.000 0.287 168 T C -0.853 173.683 174.700 -0.274 0.000 0.991 168 T CA -0.318 61.715 62.100 -0.111 0.000 0.964 168 T CB 0.686 69.518 68.868 -0.059 0.000 0.954 168 T HN -0.232 nan 8.240 nan 0.000 0.438 169 F N 5.398 125.213 119.950 -0.225 0.000 2.309 169 F HA 0.300 4.884 4.527 0.096 0.000 0.366 169 F C -1.064 174.608 175.800 -0.213 0.000 1.104 169 F CA -2.399 55.437 58.000 -0.273 0.000 1.179 169 F CB 1.166 39.968 39.000 -0.331 0.000 1.437 169 F HN 0.392 nan 8.300 nan 0.000 0.528 170 P HA -0.198 nan 4.420 nan 0.000 0.219 170 P C 0.237 177.511 177.300 -0.044 0.000 1.146 170 P CA 1.498 64.567 63.100 -0.052 0.000 0.808 170 P CB 0.222 31.881 31.700 -0.068 0.000 0.779 171 N N -0.588 118.078 118.700 -0.055 0.000 2.370 171 N HA 0.173 4.971 4.740 0.097 0.000 0.198 171 N C 0.194 175.637 175.510 -0.112 0.000 1.156 171 N CA -0.145 52.870 53.050 -0.058 0.000 0.839 171 N CB 0.001 38.467 38.487 -0.035 0.000 0.989 171 N HN 0.218 nan 8.380 nan 0.000 0.468 172 I N 0.503 120.993 120.570 -0.134 0.000 2.448 172 I HA 0.264 4.492 4.170 0.097 0.000 0.281 172 I C 0.725 176.785 176.117 -0.095 0.000 1.027 172 I CA -0.458 60.725 61.300 -0.196 0.000 1.111 172 I CB 1.695 39.450 38.000 -0.408 0.000 1.236 172 I HN -0.022 nan 8.210 nan 0.000 0.452 173 A N 4.060 126.849 122.820 -0.052 0.000 1.840 173 A HA -0.041 4.337 4.320 0.097 0.000 0.214 173 A C 1.289 178.860 177.584 -0.022 0.000 1.198 173 A CA 1.075 53.097 52.037 -0.026 0.000 0.608 173 A CB -0.032 18.963 19.000 -0.010 0.000 0.839 173 A HN 0.553 nan 8.150 nan 0.000 0.443 174 S N -1.109 114.584 115.700 -0.010 0.000 2.448 174 S HA 0.546 5.074 4.470 0.097 0.000 0.320 174 S C 0.891 175.495 174.600 0.007 0.000 1.071 174 S CA -0.017 58.183 58.200 -0.001 0.000 1.113 174 S CB 1.100 64.306 63.200 0.010 0.000 0.972 174 S HN 0.764 nan 8.310 nan 0.000 0.465 175 A N 4.711 127.519 122.820 -0.020 0.000 1.883 175 A HA -0.052 4.327 4.320 0.097 0.000 0.217 175 A C 2.153 179.751 177.584 0.023 0.000 1.186 175 A CA 2.479 54.498 52.037 -0.030 0.000 0.624 175 A CB -1.577 17.387 19.000 -0.060 0.000 0.822 175 A HN 0.792 nan 8.150 nan 0.000 0.444 176 T N 0.183 114.743 114.554 0.010 0.000 2.652 176 T HA -0.183 4.225 4.350 0.097 0.000 0.267 176 T C 1.939 176.642 174.700 0.006 0.000 1.039 176 T CA 1.926 64.031 62.100 0.008 0.000 1.153 176 T CB -0.272 68.598 68.868 0.003 0.000 0.863 176 T HN 0.580 nan 8.240 nan 0.000 0.428 177 K N 0.239 120.646 120.400 0.012 0.000 2.097 177 K HA -0.023 4.355 4.320 0.097 0.000 0.206 177 K C 1.989 178.574 176.600 -0.025 0.000 1.049 177 K CA 1.159 57.444 56.287 -0.003 0.000 0.933 177 K CB -0.358 32.147 32.500 0.008 0.000 0.717 177 K HN 0.252 nan 8.250 nan 0.000 0.442 178 F N 2.424 122.304 119.950 -0.117 0.000 2.102 178 F HA -0.180 4.403 4.527 0.093 0.000 0.298 178 F C 1.791 177.508 175.800 -0.139 0.000 1.105 178 F CA 1.538 59.432 58.000 -0.176 0.000 1.239 178 F CB 0.043 38.900 39.000 -0.239 0.000 0.991 178 F HN -0.152 nan 8.300 nan 0.000 0.474 179 K N -0.093 120.249 120.400 -0.097 0.000 2.063 179 K HA -0.247 4.131 4.320 0.097 0.000 0.208 179 K C 2.072 178.601 176.600 -0.119 0.000 1.048 179 K CA 1.990 58.216 56.287 -0.101 0.000 0.928 179 K CB -0.422 32.075 32.500 -0.004 0.000 0.713 179 K HN 0.460 nan 8.250 nan 0.000 0.442 180 Q N 0.596 120.333 119.800 -0.105 0.000 2.096 180 Q HA -0.183 4.215 4.340 0.097 0.000 0.204 180 Q C 2.207 178.128 176.000 -0.132 0.000 0.982 180 Q CA 1.299 57.052 55.803 -0.082 0.000 0.850 180 Q CB -0.187 28.516 28.738 -0.059 0.000 0.901 180 Q HN 0.193 nan 8.270 nan 0.000 0.422 181 L N -0.556 120.522 121.223 -0.241 0.000 2.017 181 L HA -0.193 4.205 4.340 0.097 0.000 0.208 181 L C 2.109 178.800 176.870 -0.298 0.000 1.073 181 L CA 1.768 56.439 54.840 -0.281 0.000 0.745 181 L CB -0.740 41.077 42.059 -0.404 0.000 0.894 181 L HN 0.169 nan 8.230 nan 0.000 0.432 182 Y N 0.582 120.502 120.300 -0.633 0.000 2.097 182 Y HA -0.287 4.301 4.550 0.063 0.000 0.282 182 Y C 2.765 178.587 175.900 -0.129 0.000 1.152 182 Y CA 2.195 60.048 58.100 -0.411 0.000 1.136 182 Y CB -0.189 37.990 38.460 -0.469 0.000 0.975 182 Y HN 0.160 nan 8.280 nan 0.000 0.498 183 R N -0.918 119.617 120.500 0.057 0.000 2.096 183 R HA -0.229 4.169 4.340 0.097 0.000 0.240 183 R C 2.642 178.916 176.300 -0.044 0.000 1.139 183 R CA 1.640 57.767 56.100 0.046 0.000 0.952 183 R CB -0.962 29.369 30.300 0.052 0.000 0.854 183 R HN 0.299 nan 8.270 nan 0.000 0.436 184 S N 0.369 116.032 115.700 -0.062 0.000 2.359 184 S HA -0.134 4.394 4.470 0.097 0.000 0.224 184 S C 1.981 176.534 174.600 -0.079 0.000 1.035 184 S CA 1.123 59.286 58.200 -0.062 0.000 1.018 184 S CB -0.029 63.137 63.200 -0.057 0.000 0.876 184 S HN 0.196 nan 8.310 nan 0.000 0.448 185 R N 0.498 120.934 120.500 -0.107 0.000 2.120 185 R HA 0.083 4.481 4.340 0.097 0.000 0.234 185 R C 2.335 178.530 176.300 -0.174 0.000 1.123 185 R CA 1.085 57.112 56.100 -0.122 0.000 0.975 185 R CB -0.847 29.394 30.300 -0.099 0.000 0.866 185 R HN 0.538 nan 8.270 nan 0.000 0.446 186 M N 0.670 120.148 119.600 -0.204 0.000 2.077 186 M HA -0.142 4.397 4.480 0.097 0.000 0.261 186 M C 1.488 177.721 176.300 -0.111 0.000 1.070 186 M CA 1.478 56.672 55.300 -0.176 0.000 1.125 186 M CB -0.380 32.143 32.600 -0.128 0.000 1.339 186 M HN 0.050 nan 8.290 nan 0.000 0.409 187 N N 0.415 119.065 118.700 -0.085 0.000 2.289 187 N HA -0.112 4.686 4.740 0.097 0.000 0.184 187 N C 1.775 177.250 175.510 -0.058 0.000 1.016 187 N CA 1.768 54.780 53.050 -0.063 0.000 0.872 187 N CB -0.505 37.953 38.487 -0.048 0.000 0.973 187 N HN 0.410 nan 8.380 nan 0.000 0.433 188 S N 0.026 115.686 115.700 -0.066 0.000 2.461 188 S HA 0.017 4.545 4.470 0.097 0.000 0.228 188 S C 0.824 175.389 174.600 -0.059 0.000 1.005 188 S CA -0.244 57.922 58.200 -0.056 0.000 0.942 188 S CB -0.259 62.907 63.200 -0.056 0.000 0.776 188 S HN 0.058 nan 8.310 nan 0.000 0.514 189 L N 3.160 124.337 121.223 -0.076 0.000 2.559 189 L HA 0.180 4.578 4.340 0.097 0.000 0.274 189 L C 0.009 176.853 176.870 -0.044 0.000 1.205 189 L CA 0.664 55.462 54.840 -0.070 0.000 0.907 189 L CB -0.027 41.980 42.059 -0.087 0.000 1.153 189 L HN 0.341 nan 8.230 nan 0.000 0.490 190 E N 6.981 127.162 120.200 -0.031 0.000 2.146 190 E HA 0.531 4.939 4.350 0.097 0.000 0.282 190 E C -0.456 176.138 176.600 -0.010 0.000 0.989 190 E CA -0.260 56.128 56.400 -0.020 0.000 0.799 190 E CB 1.066 30.756 29.700 -0.016 0.000 1.088 190 E HN 0.591 nan 8.360 nan 0.000 0.397 191 M N -0.529 119.066 119.600 -0.009 0.000 2.520 191 M HA 0.396 4.934 4.480 0.097 0.000 0.280 191 M C -0.379 175.920 176.300 -0.002 0.000 1.232 191 M CA -1.090 54.209 55.300 -0.001 0.000 0.892 191 M CB 1.823 34.425 32.600 0.003 0.000 1.728 191 M HN 0.294 nan 8.290 nan 0.000 0.475 192 T N -1.611 112.944 114.554 0.002 0.000 2.860 192 T HA 0.376 4.784 4.350 0.097 0.000 0.299 192 T C -2.188 172.513 174.700 0.001 0.000 1.045 192 T CA -1.032 61.069 62.100 0.001 0.000 1.071 192 T CB 0.307 69.178 68.868 0.004 0.000 0.985 192 T HN 0.570 nan 8.240 nan 0.000 0.537 193 P HA -0.058 nan 4.420 nan 0.000 0.218 193 P C 1.656 178.957 177.300 0.002 0.000 1.148 193 P CA 1.431 64.530 63.100 -0.002 0.000 0.822 193 P CB -0.280 31.419 31.700 -0.002 0.000 0.784 194 A N -0.644 122.178 122.820 0.004 0.000 1.877 194 A HA -0.174 4.204 4.320 0.097 0.000 0.216 194 A C 2.303 179.893 177.584 0.011 0.000 1.186 194 A CA 1.992 54.034 52.037 0.007 0.000 0.620 194 A CB -1.683 17.322 19.000 0.008 0.000 0.822 194 A HN 0.046 nan 8.150 nan 0.000 0.443 195 V N 0.117 120.038 119.914 0.012 0.000 2.358 195 V HA -0.226 3.952 4.120 0.097 0.000 0.246 195 V C 2.614 178.717 176.094 0.016 0.000 1.047 195 V CA 2.061 64.372 62.300 0.019 0.000 1.035 195 V CB -0.873 30.962 31.823 0.021 0.000 0.658 195 V HN 0.657 nan 8.190 nan 0.000 0.452 196 R N 0.059 120.563 120.500 0.007 0.000 2.117 196 R HA -0.288 4.110 4.340 0.097 0.000 0.243 196 R C 2.365 178.665 176.300 0.001 0.000 1.143 196 R CA 2.252 58.351 56.100 -0.001 0.000 0.968 196 R CB -0.202 30.093 30.300 -0.009 0.000 0.863 196 R HN 0.479 nan 8.270 nan 0.000 0.444 197 Q N 0.482 120.285 119.800 0.004 0.000 2.123 197 Q HA -0.071 4.327 4.340 0.097 0.000 0.199 197 Q C 1.935 177.943 176.000 0.013 0.000 0.966 197 Q CA 1.536 57.342 55.803 0.006 0.000 0.845 197 Q CB 0.020 28.761 28.738 0.006 0.000 0.907 197 Q HN 0.306 nan 8.270 nan 0.000 0.439 198 R N -0.751 119.761 120.500 0.019 0.000 2.092 198 R HA -0.030 4.368 4.340 0.097 0.000 0.231 198 R C 2.172 178.494 176.300 0.037 0.000 1.119 198 R CA 1.337 57.455 56.100 0.029 0.000 0.970 198 R CB -0.480 29.841 30.300 0.035 0.000 0.864 198 R HN 0.180 nan 8.270 nan 0.000 0.440 199 V N 1.720 121.654 119.914 0.033 0.000 2.358 199 V HA -0.201 3.977 4.120 0.097 0.000 0.246 199 V C 2.435 178.543 176.094 0.023 0.000 1.047 199 V CA 1.313 63.636 62.300 0.038 0.000 1.035 199 V CB -0.367 31.473 31.823 0.028 0.000 0.658 199 V HN 0.174 nan 8.190 nan 0.000 0.452 200 I N 0.017 120.593 120.570 0.010 0.000 2.179 200 I HA -0.157 4.071 4.170 0.097 0.000 0.242 200 I C 2.655 178.788 176.117 0.028 0.000 1.088 200 I CA 1.521 62.826 61.300 0.009 0.000 1.357 200 I CB -1.234 36.766 38.000 0.000 0.000 1.051 200 I HN 0.381 nan 8.210 nan 0.000 0.409 201 E N 0.641 120.856 120.200 0.025 0.000 2.058 201 E HA -0.267 4.141 4.350 0.097 0.000 0.194 201 E C 2.032 178.650 176.600 0.030 0.000 0.997 201 E CA 1.236 57.653 56.400 0.028 0.000 0.801 201 E CB -0.339 29.376 29.700 0.025 0.000 0.746 201 E HN 0.401 nan 8.360 nan 0.000 0.450 202 E N 0.983 121.200 120.200 0.028 0.000 2.130 202 E HA -0.158 4.250 4.350 0.097 0.000 0.196 202 E C 1.869 178.424 176.600 -0.075 0.000 0.998 202 E CA 1.465 57.868 56.400 0.005 0.000 0.806 202 E CB -0.347 29.379 29.700 0.044 0.000 0.738 202 E HN 0.238 nan 8.360 nan 0.000 0.459 203 A N 0.503 123.319 122.820 -0.006 0.000 1.902 203 A HA -0.229 4.149 4.320 0.097 0.000 0.217 203 A C 2.026 179.737 177.584 0.212 0.000 1.181 203 A CA 1.943 54.029 52.037 0.081 0.000 0.623 203 A CB -0.419 18.696 19.000 0.193 0.000 0.818 203 A HN 0.235 nan 8.150 nan 0.000 0.443 204 K N -0.858 119.640 120.400 0.163 0.000 2.097 204 K HA -0.064 4.314 4.320 0.097 0.000 0.205 204 K C 2.035 178.709 176.600 0.123 0.000 1.050 204 K CA 1.651 58.040 56.287 0.171 0.000 0.938 204 K CB -0.401 32.143 32.500 0.073 0.000 0.718 204 K HN 0.428 nan 8.250 nan 0.000 0.442 205 T N 1.093 115.669 114.554 0.038 0.000 2.746 205 T HA -0.150 4.258 4.350 0.097 0.000 0.267 205 T C 2.027 176.673 174.700 -0.091 0.000 1.039 205 T CA 1.402 63.493 62.100 -0.014 0.000 1.142 205 T CB -0.284 68.581 68.868 -0.004 0.000 0.866 205 T HN 0.341 nan 8.240 nan 0.000 0.444 206 A N 0.626 123.345 122.820 -0.167 0.000 1.933 206 A HA -0.008 4.370 4.320 0.097 0.000 0.218 206 A C 1.972 179.355 177.584 -0.335 0.000 1.175 206 A CA 1.286 53.127 52.037 -0.327 0.000 0.628 206 A CB -0.933 17.784 19.000 -0.471 0.000 0.814 206 A HN 0.445 nan 8.150 nan 0.000 0.444 207 F N -0.023 119.845 119.950 -0.136 0.000 2.084 207 F HA -0.104 4.467 4.527 0.072 0.000 0.296 207 F C 2.189 177.911 175.800 -0.129 0.000 1.111 207 F CA 1.566 59.513 58.000 -0.088 0.000 1.224 207 F CB -0.525 38.469 39.000 -0.009 0.000 0.991 207 F HN 0.086 nan 8.300 nan 0.000 0.471 208 L N -0.412 120.856 121.223 0.076 0.000 2.013 208 L HA -0.296 4.102 4.340 0.097 0.000 0.212 208 L C 2.423 179.215 176.870 -0.130 0.000 1.073 208 L CA 1.317 56.152 54.840 -0.009 0.000 0.753 208 L CB -0.927 41.125 42.059 -0.013 0.000 0.890 208 L HN 0.192 nan 8.230 nan 0.000 0.432 209 L N -0.488 120.575 121.223 -0.266 0.000 2.079 209 L HA -0.245 4.153 4.340 0.097 0.000 0.210 209 L C 2.452 179.040 176.870 -0.469 0.000 1.081 209 L CA 1.226 55.798 54.840 -0.446 0.000 0.752 209 L CB -0.612 40.938 42.059 -0.848 0.000 0.896 209 L HN 0.405 nan 8.230 nan 0.000 0.433 210 N N 0.088 118.506 118.700 -0.471 0.000 2.142 210 N HA -0.111 4.687 4.740 0.097 0.000 0.186 210 N C 1.952 177.054 175.510 -0.679 0.000 1.023 210 N CA 1.317 54.035 53.050 -0.553 0.000 0.852 210 N CB -0.003 38.234 38.487 -0.416 0.000 0.998 210 N HN 0.335 nan 8.380 nan 0.000 0.424 211 I N 1.814 122.246 120.570 -0.230 0.000 2.179 211 I HA -0.292 3.936 4.170 0.097 0.000 0.242 211 I C 2.411 178.503 176.117 -0.041 0.000 1.088 211 I CA 1.200 62.508 61.300 0.013 0.000 1.357 211 I CB -0.325 37.732 38.000 0.095 0.000 1.051 211 I HN 0.138 nan 8.210 nan 0.000 0.409 212 Q N 0.213 119.955 119.800 -0.098 0.000 2.077 212 Q HA -0.272 4.126 4.340 0.097 0.000 0.206 212 Q C 2.299 178.239 176.000 -0.099 0.000 0.989 212 Q CA 1.700 57.459 55.803 -0.074 0.000 0.853 212 Q CB -0.351 28.332 28.738 -0.093 0.000 0.907 212 Q HN 0.376 nan 8.270 nan 0.000 0.418 213 L N 0.047 121.144 121.223 -0.210 0.000 2.012 213 L HA -0.196 4.203 4.340 0.097 0.000 0.210 213 L C 1.916 178.659 176.870 -0.213 0.000 1.073 213 L CA 1.809 56.503 54.840 -0.244 0.000 0.748 213 L CB -0.587 41.263 42.059 -0.349 0.000 0.891 213 L HN 0.094 nan 8.230 nan 0.000 0.431 214 F N 0.421 120.303 119.950 -0.114 0.000 2.102 214 F HA -0.174 4.411 4.527 0.097 0.000 0.298 214 F C 2.551 178.307 175.800 -0.073 0.000 1.105 214 F CA 1.559 59.454 58.000 -0.176 0.000 1.239 214 F CB -1.133 37.852 39.000 -0.025 0.000 0.991 214 F HN 0.215 nan 8.300 nan 0.000 0.474 215 E N -0.147 120.163 120.200 0.183 0.000 2.085 215 E HA -0.260 4.148 4.350 0.097 0.000 0.194 215 E C 2.218 178.870 176.600 0.088 0.000 0.994 215 E CA 1.411 57.892 56.400 0.134 0.000 0.801 215 E CB -0.288 29.468 29.700 0.094 0.000 0.743 215 E HN 0.483 nan 8.360 nan 0.000 0.453 216 E N 0.669 120.891 120.200 0.037 0.000 2.106 216 E HA -0.180 4.228 4.350 0.097 0.000 0.192 216 E C 2.097 178.721 176.600 0.038 0.000 0.984 216 E CA 0.604 57.020 56.400 0.026 0.000 0.806 216 E CB 0.067 29.760 29.700 -0.012 0.000 0.750 216 E HN 0.250 nan 8.360 nan 0.000 0.458 217 L N 0.452 121.674 121.223 -0.002 0.000 2.109 217 L HA -0.160 4.238 4.340 0.097 0.000 0.207 217 L C 2.762 179.731 176.870 0.166 0.000 1.086 217 L CA 0.915 55.754 54.840 -0.001 0.000 0.760 217 L CB -0.441 41.447 42.059 -0.284 0.000 0.910 217 L HN 0.183 nan 8.230 nan 0.000 0.437 218 Q N 0.728 120.669 119.800 0.236 0.000 2.050 218 Q HA -0.252 4.146 4.340 0.097 0.000 0.202 218 Q C 2.069 178.154 176.000 0.142 0.000 0.980 218 Q CA 1.922 57.898 55.803 0.288 0.000 0.840 218 Q CB -0.174 28.724 28.738 0.266 0.000 0.898 218 Q HN 0.431 nan 8.270 nan 0.000 0.424 219 E N -0.261 120.005 120.200 0.111 0.000 2.038 219 E HA -0.219 4.189 4.350 0.097 0.000 0.195 219 E C 1.934 178.613 176.600 0.131 0.000 1.000 219 E CA 1.569 58.022 56.400 0.088 0.000 0.803 219 E CB -0.292 29.475 29.700 0.112 0.000 0.750 219 E HN 0.491 nan 8.360 nan 0.000 0.448 220 L N 0.575 121.886 121.223 0.147 0.000 2.042 220 L HA -0.205 4.193 4.340 0.097 0.000 0.210 220 L C 2.801 179.762 176.870 0.153 0.000 1.076 220 L CA 0.921 55.859 54.840 0.164 0.000 0.749 220 L CB -0.476 41.656 42.059 0.123 0.000 0.893 220 L HN 0.237 nan 8.230 nan 0.000 0.432 221 L N -0.288 121.017 121.223 0.137 0.000 2.056 221 L HA -0.154 4.244 4.340 0.097 0.000 0.207 221 L C 2.717 179.617 176.870 0.049 0.000 1.078 221 L CA 1.770 56.680 54.840 0.116 0.000 0.749 221 L CB -0.944 41.211 42.059 0.161 0.000 0.901 221 L HN 0.436 nan 8.230 nan 0.000 0.433 222 T N -3.803 110.735 114.554 -0.027 0.000 3.139 222 T HA -0.093 4.315 4.350 0.097 0.000 0.267 222 T C 0.814 175.382 174.700 -0.221 0.000 1.164 222 T CA 0.578 62.593 62.100 -0.142 0.000 1.075 222 T CB -0.451 68.281 68.868 -0.227 0.000 0.904 222 T HN 0.219 nan 8.240 nan 0.000 0.540 223 H N 0.000 119.099 119.070 0.048 0.000 2.539 223 H HA 0.000 4.614 4.556 0.097 0.000 0.296 223 H CA 0.000 56.071 56.048 0.039 0.000 1.023 223 H CB 0.000 29.785 29.762 0.038 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496