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 1ozr_1_A 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 -0.018 0.000 1.155 10 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 10 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 11 Q N -0.256 119.534 119.800 -0.017 0.000 1.965 11 Q HA -0.041 4.436 4.340 0.229 0.000 0.200 11 Q C -0.139 175.847 176.000 -0.023 0.000 0.981 11 Q CA 1.298 57.090 55.803 -0.018 0.000 0.834 11 Q CB -0.168 28.561 28.738 -0.015 0.000 0.900 11 Q HN 0.387 nan 8.270 nan 0.000 0.426 12 D N 1.395 121.781 120.400 -0.023 0.000 2.417 12 D HA -0.042 4.735 4.640 0.229 0.000 0.250 12 D C 1.056 177.333 176.300 -0.039 0.000 1.166 12 D CA 0.016 53.998 54.000 -0.029 0.000 0.881 12 D CB 1.412 42.197 40.800 -0.024 0.000 1.164 12 D HN 0.218 nan 8.370 nan 0.000 0.467 13 L N 4.019 125.212 121.223 -0.049 0.000 2.051 13 L HA -0.302 4.175 4.340 0.229 0.000 0.214 13 L C 2.230 179.041 176.870 -0.098 0.000 1.076 13 L CA 2.259 57.057 54.840 -0.070 0.000 0.758 13 L CB -0.891 41.124 42.059 -0.073 0.000 0.890 13 L HN 0.495 nan 8.230 nan 0.000 0.433 14 S N -1.454 114.198 115.700 -0.081 0.000 2.370 14 S HA -0.293 4.314 4.470 0.229 0.000 0.226 14 S C 1.982 176.552 174.600 -0.049 0.000 1.033 14 S CA 1.416 59.571 58.200 -0.076 0.000 1.011 14 S CB -0.803 62.394 63.200 -0.005 0.000 0.852 14 S HN 0.711 nan 8.310 nan 0.000 0.457 15 E N 1.449 121.631 120.200 -0.031 0.000 2.107 15 E HA 0.025 4.512 4.350 0.229 0.000 0.191 15 E C 2.163 178.747 176.600 -0.026 0.000 0.982 15 E CA 0.735 57.125 56.400 -0.016 0.000 0.809 15 E CB -0.415 29.277 29.700 -0.013 0.000 0.756 15 E HN 0.669 nan 8.360 nan 0.000 0.459 16 A N 0.909 123.703 122.820 -0.044 0.000 1.902 16 A HA -0.133 4.324 4.320 0.229 0.000 0.217 16 A C 2.129 179.681 177.584 -0.054 0.000 1.181 16 A CA 0.938 52.949 52.037 -0.044 0.000 0.623 16 A CB -0.541 18.431 19.000 -0.047 0.000 0.818 16 A HN 0.276 nan 8.150 nan 0.000 0.443 17 L N -0.717 120.444 121.223 -0.103 0.000 2.027 17 L HA -0.179 4.299 4.340 0.229 0.000 0.206 17 L C 2.640 179.512 176.870 0.003 0.000 1.074 17 L CA 1.929 56.689 54.840 -0.133 0.000 0.745 17 L CB -0.404 41.369 42.059 -0.477 0.000 0.898 17 L HN 0.454 nan 8.230 nan 0.000 0.433 18 K N 0.180 120.605 120.400 0.042 0.000 2.063 18 K HA -0.270 4.188 4.320 0.229 0.000 0.208 18 K C 2.065 178.685 176.600 0.032 0.000 1.048 18 K CA 1.795 58.147 56.287 0.108 0.000 0.928 18 K CB 0.069 32.626 32.500 0.095 0.000 0.713 18 K HN 0.063 nan 8.250 nan 0.000 0.442 19 E N 0.101 120.304 120.200 0.005 0.000 2.152 19 E HA -0.034 4.453 4.350 0.229 0.000 0.192 19 E C 1.510 178.097 176.600 -0.022 0.000 0.983 19 E CA 1.238 57.631 56.400 -0.012 0.000 0.818 19 E CB -0.048 29.644 29.700 -0.013 0.000 0.758 19 E HN 0.402 nan 8.360 nan 0.000 0.467 20 A N -0.400 122.409 122.820 -0.020 0.000 2.016 20 A HA -0.050 4.408 4.320 0.229 0.000 0.217 20 A C 2.133 179.687 177.584 -0.050 0.000 1.162 20 A CA 1.658 53.679 52.037 -0.027 0.000 0.662 20 A CB -0.545 18.444 19.000 -0.019 0.000 0.812 20 A HN 0.356 nan 8.150 nan 0.000 0.450 21 T N -3.333 111.184 114.554 -0.062 0.000 3.105 21 T HA 0.200 4.687 4.350 0.229 0.000 0.253 21 T C 1.371 175.915 174.700 -0.260 0.000 1.047 21 T CA 0.545 62.519 62.100 -0.209 0.000 0.944 21 T CB 0.134 68.872 68.868 -0.216 0.000 1.016 21 T HN 0.427 nan 8.240 nan 0.000 0.544 22 K N 1.654 121.980 120.400 -0.124 0.000 2.063 22 K HA -0.188 4.269 4.320 0.229 0.000 0.208 22 K C 2.258 178.812 176.600 -0.076 0.000 1.048 22 K CA 1.679 57.911 56.287 -0.090 0.000 0.928 22 K CB -0.114 32.353 32.500 -0.055 0.000 0.713 22 K HN 0.566 nan 8.250 nan 0.000 0.442 23 E N 0.206 120.356 120.200 -0.083 0.000 2.031 23 E HA -0.178 4.309 4.350 0.229 0.000 0.193 23 E C 1.887 178.441 176.600 -0.077 0.000 0.994 23 E CA 1.874 58.239 56.400 -0.058 0.000 0.800 23 E CB -0.009 29.662 29.700 -0.049 0.000 0.752 23 E HN 0.282 nan 8.360 nan 0.000 0.447 24 V N -0.617 119.197 119.914 -0.166 0.000 2.594 24 V HA -0.212 4.045 4.120 0.229 0.000 0.253 24 V C 2.537 178.507 176.094 -0.207 0.000 1.069 24 V CA 2.152 64.340 62.300 -0.187 0.000 1.082 24 V CB -0.955 30.715 31.823 -0.254 0.000 0.680 24 V HN 0.388 nan 8.190 nan 0.000 0.469 25 H N 1.387 120.190 119.070 -0.445 0.000 2.353 25 H HA -0.121 4.570 4.556 0.226 0.000 0.300 25 H C 2.251 177.597 175.328 0.030 0.000 1.090 25 H CA 2.333 58.277 56.048 -0.174 0.000 1.327 25 H CB -0.278 29.395 29.762 -0.148 0.000 1.383 25 H HN 0.498 nan 8.280 nan 0.000 0.508 26 T N 0.765 115.409 114.554 0.151 0.000 2.788 26 T HA -0.161 4.326 4.350 0.229 0.000 0.268 26 T C 2.020 176.766 174.700 0.077 0.000 1.044 26 T CA 1.409 63.585 62.100 0.128 0.000 1.139 26 T CB -0.171 68.746 68.868 0.081 0.000 0.867 26 T HN 0.423 nan 8.240 nan 0.000 0.454 27 Q N 0.450 120.284 119.800 0.056 0.000 2.096 27 Q HA -0.127 4.350 4.340 0.229 0.000 0.204 27 Q C 2.503 178.569 176.000 0.111 0.000 0.982 27 Q CA 1.546 57.390 55.803 0.068 0.000 0.850 27 Q CB -0.275 28.495 28.738 0.053 0.000 0.901 27 Q HN 0.567 nan 8.270 nan 0.000 0.422 28 A N 0.710 123.609 122.820 0.132 0.000 1.902 28 A HA -0.225 4.232 4.320 0.229 0.000 0.217 28 A C 1.755 179.421 177.584 0.136 0.000 1.181 28 A CA 1.665 53.835 52.037 0.223 0.000 0.623 28 A CB -0.512 18.641 19.000 0.255 0.000 0.818 28 A HN 0.500 nan 8.150 nan 0.000 0.443 29 E N -0.055 120.171 120.200 0.043 0.000 2.110 29 E HA -0.156 4.331 4.350 0.229 0.000 0.193 29 E C 1.239 177.863 176.600 0.039 0.000 0.988 29 E CA 1.076 57.492 56.400 0.027 0.000 0.804 29 E CB -0.172 29.566 29.700 0.064 0.000 0.745 29 E HN 0.517 nan 8.360 nan 0.000 0.458 30 N N 0.581 119.318 118.700 0.061 0.000 2.463 30 N HA 0.025 4.902 4.740 0.229 0.000 0.181 30 N C -0.007 175.545 175.510 0.070 0.000 1.078 30 N CA 0.323 53.407 53.050 0.057 0.000 0.902 30 N CB 0.012 38.532 38.487 0.057 0.000 0.970 30 N HN 0.040 nan 8.380 nan 0.000 0.451 31 A N 1.047 123.928 122.820 0.103 0.000 2.540 31 A HA -0.055 4.402 4.320 0.229 0.000 0.239 31 A C 1.484 179.129 177.584 0.101 0.000 1.061 31 A CA -0.126 51.997 52.037 0.143 0.000 0.758 31 A CB 0.154 19.318 19.000 0.274 0.000 0.991 31 A HN 0.357 nan 8.150 nan 0.000 0.502 32 E N 1.867 122.135 120.200 0.114 0.000 2.086 32 E HA -0.274 4.213 4.350 0.229 0.000 0.205 32 E C 1.388 178.043 176.600 0.091 0.000 1.027 32 E CA 2.125 58.580 56.400 0.091 0.000 0.830 32 E CB -0.223 29.536 29.700 0.100 0.000 0.751 32 E HN 0.835 nan 8.360 nan 0.000 0.456 33 F N 0.401 120.350 119.950 -0.002 0.000 2.126 33 F HA -0.221 4.444 4.527 0.228 0.000 0.299 33 F C 2.210 177.967 175.800 -0.072 0.000 1.096 33 F CA 1.503 59.487 58.000 -0.028 0.000 1.255 33 F CB -0.050 38.936 39.000 -0.024 0.000 0.997 33 F HN 0.104 nan 8.300 nan 0.000 0.479 34 M N -0.282 119.256 119.600 -0.103 0.000 2.319 34 M HA -0.084 4.533 4.480 0.229 0.000 0.265 34 M C 2.189 178.438 176.300 -0.085 0.000 1.068 34 M CA 1.210 56.390 55.300 -0.200 0.000 1.118 34 M CB -0.991 31.424 32.600 -0.308 0.000 1.395 34 M HN 0.164 nan 8.290 nan 0.000 0.435 35 R N 0.376 120.847 120.500 -0.048 0.000 2.070 35 R HA -0.123 4.354 4.340 0.229 0.000 0.233 35 R C 1.846 178.126 176.300 -0.033 0.000 1.137 35 R CA 1.319 57.407 56.100 -0.020 0.000 0.945 35 R CB -0.450 29.848 30.300 -0.003 0.000 0.845 35 R HN 0.449 nan 8.270 nan 0.000 0.430 36 N N 0.461 119.114 118.700 -0.078 0.000 2.166 36 N HA -0.175 4.702 4.740 0.229 0.000 0.186 36 N C 1.582 177.020 175.510 -0.120 0.000 1.019 36 N CA 0.991 53.974 53.050 -0.112 0.000 0.856 36 N CB -0.403 37.986 38.487 -0.164 0.000 0.993 36 N HN 0.097 nan 8.380 nan 0.000 0.426 37 F N 2.228 121.987 119.950 -0.317 0.000 2.102 37 F HA -0.140 4.526 4.527 0.232 0.000 0.298 37 F C 2.361 178.070 175.800 -0.152 0.000 1.105 37 F CA 1.452 59.286 58.000 -0.277 0.000 1.239 37 F CB -0.444 38.361 39.000 -0.326 0.000 0.991 37 F HN 0.043 nan 8.300 nan 0.000 0.474 38 Q N -0.133 119.789 119.800 0.202 0.000 2.170 38 Q HA -0.193 4.285 4.340 0.229 0.000 0.203 38 Q C 1.645 177.679 176.000 0.058 0.000 0.976 38 Q CA 1.564 57.441 55.803 0.122 0.000 0.858 38 Q CB -0.209 28.560 28.738 0.051 0.000 0.907 38 Q HN 0.393 nan 8.270 nan 0.000 0.433 39 K N -0.570 119.838 120.400 0.014 0.000 2.522 39 K HA 0.071 4.528 4.320 0.229 0.000 0.194 39 K C 0.774 177.348 176.600 -0.044 0.000 1.026 39 K CA 0.458 56.735 56.287 -0.016 0.000 1.119 39 K CB 0.333 32.816 32.500 -0.028 0.000 0.856 39 K HN 0.352 nan 8.250 nan 0.000 0.513 40 G N 1.504 110.271 108.800 -0.056 0.000 2.168 40 G HA2 -0.256 3.841 3.960 0.229 0.000 0.263 40 G HA3 -0.256 3.841 3.960 0.229 0.000 0.263 40 G C 0.060 174.857 174.900 -0.171 0.000 0.977 40 G CA -0.025 45.006 45.100 -0.115 0.000 0.659 40 G HN 0.292 nan 8.290 nan 0.000 0.533 41 Q N 0.154 119.853 119.800 -0.169 0.000 3.006 41 Q HA 0.513 4.991 4.340 0.229 0.000 0.260 41 Q C -0.185 175.653 176.000 -0.270 0.000 1.356 41 Q CA -0.010 55.687 55.803 -0.177 0.000 1.070 41 Q CB 1.037 29.702 28.738 -0.123 0.000 1.507 41 Q HN 0.579 nan 8.270 nan 0.000 0.568 42 V N 1.253 120.959 119.914 -0.347 0.000 2.588 42 V HA 0.593 4.851 4.120 0.229 0.000 0.304 42 V C -0.214 175.722 176.094 -0.264 0.000 1.042 42 V CA -0.399 61.644 62.300 -0.428 0.000 0.877 42 V CB 2.151 33.472 31.823 -0.837 0.000 0.996 42 V HN 0.644 nan 8.190 nan 0.000 0.425 43 T N 3.196 117.659 114.554 -0.152 0.000 2.912 43 T HA 0.473 4.960 4.350 0.229 0.000 0.280 43 T C 1.041 175.717 174.700 -0.039 0.000 0.989 43 T CA -0.526 61.528 62.100 -0.076 0.000 0.995 43 T CB 1.387 70.240 68.868 -0.025 0.000 1.077 43 T HN 0.679 nan 8.240 nan 0.000 0.531 44 R N 0.134 120.627 120.500 -0.013 0.000 2.096 44 R HA -0.076 4.402 4.340 0.229 0.000 0.235 44 R C 1.686 177.985 176.300 -0.001 0.000 1.127 44 R CA 1.588 57.694 56.100 0.011 0.000 0.968 44 R CB -0.286 30.080 30.300 0.110 0.000 0.861 44 R HN 0.676 nan 8.270 nan 0.000 0.440 45 D N -0.415 119.999 120.400 0.022 0.000 2.117 45 D HA -0.096 4.681 4.640 0.229 0.000 0.197 45 D C 1.867 178.210 176.300 0.072 0.000 0.987 45 D CA 1.517 55.536 54.000 0.033 0.000 0.829 45 D CB -0.395 40.436 40.800 0.051 0.000 0.961 45 D HN 0.371 nan 8.370 nan 0.000 0.460 46 G N -0.097 108.775 108.800 0.120 0.000 2.402 46 G HA2 -0.247 3.850 3.960 0.229 0.000 0.216 46 G HA3 -0.247 3.850 3.960 0.229 0.000 0.216 46 G C 1.474 176.536 174.900 0.269 0.000 1.162 46 G CA 0.049 45.307 45.100 0.264 0.000 0.777 46 G HN 0.203 nan 8.290 nan 0.000 0.539 47 F N 1.440 121.369 119.950 -0.034 0.000 2.186 47 F HA 0.098 4.763 4.527 0.230 0.000 0.299 47 F C 2.640 178.285 175.800 -0.258 0.000 1.090 47 F CA 1.406 59.324 58.000 -0.136 0.000 1.307 47 F CB 0.029 38.799 39.000 -0.384 0.000 1.019 47 F HN 0.024 nan 8.300 nan 0.000 0.489 48 K N 0.078 120.339 120.400 -0.232 0.000 2.057 48 K HA -0.161 4.296 4.320 0.229 0.000 0.207 48 K C 2.104 178.708 176.600 0.007 0.000 1.049 48 K CA 1.645 57.790 56.287 -0.237 0.000 0.931 48 K CB -0.405 31.939 32.500 -0.260 0.000 0.714 48 K HN 0.323 nan 8.250 nan 0.000 0.440 49 L N 0.525 121.776 121.223 0.046 0.000 2.083 49 L HA -0.189 4.289 4.340 0.229 0.000 0.209 49 L C 2.279 179.142 176.870 -0.011 0.000 1.083 49 L CA 0.826 55.709 54.840 0.073 0.000 0.752 49 L CB -0.320 41.771 42.059 0.052 0.000 0.899 49 L HN 0.017 nan 8.230 nan 0.000 0.433 50 V N -0.619 119.250 119.914 -0.076 0.000 2.358 50 V HA -0.287 3.971 4.120 0.229 0.000 0.246 50 V C 2.541 178.506 176.094 -0.215 0.000 1.047 50 V CA 1.440 63.679 62.300 -0.101 0.000 1.035 50 V CB -0.349 31.456 31.823 -0.029 0.000 0.658 50 V HN 0.364 nan 8.190 nan 0.000 0.452 51 M N -0.195 119.191 119.600 -0.356 0.000 2.175 51 M HA -0.082 4.535 4.480 0.229 0.000 0.264 51 M C 2.414 178.620 176.300 -0.156 0.000 1.063 51 M CA 2.077 57.170 55.300 -0.344 0.000 1.119 51 M CB -1.501 30.875 32.600 -0.372 0.000 1.377 51 M HN 0.400 nan 8.290 nan 0.000 0.415 52 A N -0.032 122.767 122.820 -0.035 0.000 1.902 52 A HA -0.124 4.333 4.320 0.229 0.000 0.217 52 A C 2.514 180.144 177.584 0.076 0.000 1.181 52 A CA 2.160 54.202 52.037 0.010 0.000 0.623 52 A CB -0.845 18.196 19.000 0.067 0.000 0.818 52 A HN 0.478 nan 8.150 nan 0.000 0.443 53 S N 0.076 115.819 115.700 0.071 0.000 2.353 53 S HA -0.153 4.454 4.470 0.229 0.000 0.222 53 S C 1.837 176.423 174.600 -0.023 0.000 1.035 53 S CA 1.636 59.885 58.200 0.082 0.000 1.025 53 S CB -0.560 62.650 63.200 0.016 0.000 0.902 53 S HN 0.507 nan 8.310 nan 0.000 0.440 54 L N -0.074 121.078 121.223 -0.118 0.000 2.079 54 L HA -0.166 4.311 4.340 0.229 0.000 0.210 54 L C 2.381 179.207 176.870 -0.073 0.000 1.081 54 L CA 1.627 56.367 54.840 -0.167 0.000 0.752 54 L CB -0.647 41.139 42.059 -0.455 0.000 0.896 54 L HN 0.355 nan 8.230 nan 0.000 0.433 55 Y N 0.560 120.729 120.300 -0.218 0.000 2.114 55 Y HA -0.313 4.377 4.550 0.234 0.000 0.284 55 Y C 2.606 178.389 175.900 -0.195 0.000 1.143 55 Y CA 1.944 59.914 58.100 -0.216 0.000 1.135 55 Y CB -0.526 37.745 38.460 -0.315 0.000 0.980 55 Y HN 0.188 nan 8.280 nan 0.000 0.499 56 H N -0.485 118.454 119.070 -0.218 0.000 2.353 56 H HA -0.137 4.555 4.556 0.227 0.000 0.300 56 H C 2.283 177.394 175.328 -0.362 0.000 1.090 56 H CA 2.079 57.921 56.048 -0.344 0.000 1.327 56 H CB -0.213 29.461 29.762 -0.146 0.000 1.383 56 H HN 0.349 nan 8.280 nan 0.000 0.508 57 I N -0.368 120.043 120.570 -0.265 0.000 2.179 57 I HA -0.306 4.001 4.170 0.229 0.000 0.242 57 I C 1.609 177.413 176.117 -0.522 0.000 1.088 57 I CA 1.322 62.296 61.300 -0.543 0.000 1.357 57 I CB -0.265 37.258 38.000 -0.795 0.000 1.051 57 I HN 0.254 nan 8.210 nan 0.000 0.409 58 Y N 0.110 120.214 120.300 -0.327 0.000 2.293 58 Y HA -0.156 4.533 4.550 0.233 0.000 0.291 58 Y C 2.487 178.262 175.900 -0.208 0.000 1.137 58 Y CA 1.026 58.989 58.100 -0.227 0.000 1.202 58 Y CB -0.543 37.837 38.460 -0.135 0.000 0.990 58 Y HN -0.100 nan 8.280 nan 0.000 0.537 59 V N -0.426 119.371 119.914 -0.195 0.000 2.295 59 V HA -0.358 3.899 4.120 0.229 0.000 0.246 59 V C 2.463 178.480 176.094 -0.129 0.000 1.049 59 V CA 1.858 64.036 62.300 -0.204 0.000 1.024 59 V CB -1.266 30.308 31.823 -0.415 0.000 0.648 59 V HN 0.458 nan 8.190 nan 0.000 0.447 60 A N -0.308 122.383 122.820 -0.215 0.000 1.873 60 A HA -0.178 4.279 4.320 0.229 0.000 0.215 60 A C 2.150 179.557 177.584 -0.296 0.000 1.186 60 A CA 2.032 53.877 52.037 -0.320 0.000 0.616 60 A CB -0.614 18.060 19.000 -0.543 0.000 0.823 60 A HN 0.453 nan 8.150 nan 0.000 0.442 61 L N 0.286 121.343 121.223 -0.277 0.000 2.017 61 L HA -0.156 4.321 4.340 0.229 0.000 0.208 61 L C 2.065 178.920 176.870 -0.025 0.000 1.073 61 L CA 2.525 57.249 54.840 -0.192 0.000 0.745 61 L CB -0.677 41.220 42.059 -0.270 0.000 0.894 61 L HN 0.529 nan 8.230 nan 0.000 0.432 62 E N -0.889 119.350 120.200 0.064 0.000 2.274 62 E HA -0.213 4.274 4.350 0.229 0.000 0.194 62 E C 1.919 178.575 176.600 0.094 0.000 0.996 62 E CA 0.855 57.354 56.400 0.164 0.000 0.840 62 E CB 0.000 29.848 29.700 0.247 0.000 0.772 62 E HN 0.664 nan 8.360 nan 0.000 0.491 63 E N 1.055 121.282 120.200 0.046 0.000 2.072 63 E HA -0.179 4.308 4.350 0.229 0.000 0.190 63 E C 1.721 178.338 176.600 0.028 0.000 0.982 63 E CA 0.758 57.191 56.400 0.054 0.000 0.803 63 E CB 0.283 30.041 29.700 0.097 0.000 0.755 63 E HN 0.072 nan 8.360 nan 0.000 0.453 64 E N 0.533 120.729 120.200 -0.007 0.000 2.152 64 E HA -0.112 4.375 4.350 0.229 0.000 0.192 64 E C 2.169 178.682 176.600 -0.145 0.000 0.983 64 E CA 0.541 56.909 56.400 -0.053 0.000 0.818 64 E CB -0.070 29.581 29.700 -0.083 0.000 0.758 64 E HN 0.449 nan 8.360 nan 0.000 0.467 65 I N 1.304 121.789 120.570 -0.141 0.000 2.252 65 I HA -0.216 4.091 4.170 0.229 0.000 0.245 65 I C 2.175 178.194 176.117 -0.163 0.000 1.102 65 I CA 0.952 62.095 61.300 -0.262 0.000 1.385 65 I CB -0.097 37.918 38.000 0.025 0.000 1.064 65 I HN -0.014 nan 8.210 nan 0.000 0.414 66 E N 0.508 120.689 120.200 -0.031 0.000 2.150 66 E HA -0.220 4.267 4.350 0.229 0.000 0.193 66 E C 2.137 178.679 176.600 -0.096 0.000 0.985 66 E CA 0.777 57.156 56.400 -0.035 0.000 0.814 66 E CB -0.308 29.414 29.700 0.037 0.000 0.752 66 E HN 0.431 nan 8.360 nan 0.000 0.466 67 R N 0.837 121.285 120.500 -0.086 0.000 2.092 67 R HA -0.072 4.405 4.340 0.229 0.000 0.231 67 R C 0.493 176.731 176.300 -0.104 0.000 1.119 67 R CA 1.316 57.370 56.100 -0.077 0.000 0.970 67 R CB 0.065 30.334 30.300 -0.051 0.000 0.864 67 R HN 0.060 nan 8.270 nan 0.000 0.440 68 N N 0.141 118.745 118.700 -0.159 0.000 2.234 68 N HA 0.006 4.883 4.740 0.229 0.000 0.227 68 N C 0.524 175.949 175.510 -0.141 0.000 1.151 68 N CA -0.159 52.808 53.050 -0.139 0.000 0.865 68 N CB 0.821 39.221 38.487 -0.145 0.000 1.066 68 N HN 0.270 nan 8.380 nan 0.000 0.515 69 K N 0.857 121.103 120.400 -0.257 0.000 2.211 69 K HA -0.103 4.354 4.320 0.229 0.000 0.204 69 K C 0.778 177.221 176.600 -0.261 0.000 1.047 69 K CA 1.289 57.313 56.287 -0.437 0.000 0.935 69 K CB 0.046 31.918 32.500 -1.046 0.000 0.728 69 K HN 0.285 nan 8.250 nan 0.000 0.452 70 E N 1.108 121.218 120.200 -0.151 0.000 2.472 70 E HA 0.045 4.532 4.350 0.229 0.000 0.196 70 E C -0.103 176.482 176.600 -0.024 0.000 1.033 70 E CA -0.298 56.056 56.400 -0.078 0.000 0.886 70 E CB 0.716 30.375 29.700 -0.067 0.000 0.944 70 E HN 0.208 nan 8.360 nan 0.000 0.492 71 S N 1.512 117.212 115.700 -0.001 0.000 2.564 71 S HA 0.062 4.669 4.470 0.229 0.000 0.278 71 S C -1.803 172.826 174.600 0.049 0.000 1.333 71 S CA -1.422 56.794 58.200 0.027 0.000 1.048 71 S CB 0.856 64.081 63.200 0.042 0.000 0.900 71 S HN -0.168 nan 8.310 nan 0.000 0.505 72 P HA -0.075 nan 4.420 nan 0.000 0.222 72 P C 1.184 178.506 177.300 0.037 0.000 1.147 72 P CA 0.780 63.893 63.100 0.023 0.000 0.790 72 P CB -0.130 31.578 31.700 0.013 0.000 0.780 73 V N -6.251 113.706 119.914 0.071 0.000 3.461 73 V HA 0.082 4.339 4.120 0.229 0.000 0.267 73 V C 1.445 177.640 176.094 0.168 0.000 1.186 73 V CA 1.206 63.564 62.300 0.096 0.000 1.154 73 V CB -1.125 30.762 31.823 0.106 0.000 0.802 73 V HN 0.007 nan 8.190 nan 0.000 0.474 74 F N 0.037 119.993 119.950 0.011 0.000 2.675 74 F HA 0.599 5.185 4.527 0.098 0.000 0.315 74 F C 2.293 178.103 175.800 0.017 0.000 0.888 74 F CA 0.492 58.511 58.000 0.032 0.000 1.100 74 F CB 0.059 39.087 39.000 0.048 0.000 0.908 74 F HN 0.067 nan 8.300 nan 0.000 0.657 75 A N 1.634 124.520 122.820 0.110 0.000 1.944 75 A HA -0.256 4.202 4.320 0.229 0.000 0.222 75 A C -0.456 177.075 177.584 -0.089 0.000 1.237 75 A CA 2.680 54.736 52.037 0.030 0.000 0.668 75 A CB -2.241 16.761 19.000 0.003 0.000 0.830 75 A HN 0.381 nan 8.150 nan 0.000 0.471 76 P HA -0.094 nan 4.420 nan 0.000 0.219 76 P C 1.043 178.160 177.300 -0.305 0.000 1.146 76 P CA 1.739 64.721 63.100 -0.197 0.000 0.808 76 P CB -0.150 31.454 31.700 -0.160 0.000 0.779 77 V N -6.146 113.508 119.914 -0.433 0.000 3.177 77 V HA 0.227 4.485 4.120 0.229 0.000 0.342 77 V C 0.088 176.056 176.094 -0.211 0.000 1.379 77 V CA -0.755 61.276 62.300 -0.450 0.000 1.191 77 V CB -1.590 29.807 31.823 -0.710 0.000 1.167 77 V HN -0.071 nan 8.190 nan 0.000 0.471 78 Y N 1.905 121.976 120.300 -0.383 0.000 2.539 78 Y HA 0.625 5.308 4.550 0.221 0.000 0.352 78 Y C -0.682 175.015 175.900 -0.338 0.000 1.004 78 Y CA -1.896 56.165 58.100 -0.065 0.000 1.278 78 Y CB 0.539 39.026 38.460 0.045 0.000 1.136 78 Y HN 0.277 nan 8.280 nan 0.000 0.528 79 F N 8.897 128.793 119.950 -0.090 0.000 2.646 79 F HA 0.305 4.963 4.527 0.218 0.000 0.336 79 F C -1.658 174.015 175.800 -0.211 0.000 1.437 79 F CA -1.902 56.035 58.000 -0.105 0.000 1.142 79 F CB 0.786 39.925 39.000 0.232 0.000 1.530 79 F HN 0.387 nan 8.300 nan 0.000 0.591 80 P HA -0.218 nan 4.420 nan 0.000 0.214 80 P C 1.181 178.496 177.300 0.026 0.000 1.163 80 P CA 1.817 64.796 63.100 -0.201 0.000 0.889 80 P CB 0.558 32.032 31.700 -0.378 0.000 0.790 81 E N 0.175 120.385 120.200 0.016 0.000 2.106 81 E HA -0.147 4.340 4.350 0.229 0.000 0.192 81 E C 2.003 178.699 176.600 0.159 0.000 0.984 81 E CA 1.130 57.607 56.400 0.127 0.000 0.806 81 E CB -0.507 29.230 29.700 0.062 0.000 0.750 81 E HN 0.362 nan 8.360 nan 0.000 0.458 82 E N 0.191 120.432 120.200 0.069 0.000 2.152 82 E HA -0.020 4.467 4.350 0.229 0.000 0.192 82 E C 1.921 178.434 176.600 -0.145 0.000 0.983 82 E CA 0.622 56.961 56.400 -0.103 0.000 0.818 82 E CB 0.048 29.588 29.700 -0.266 0.000 0.758 82 E HN 0.194 nan 8.360 nan 0.000 0.467 83 L N 0.151 121.333 121.223 -0.068 0.000 2.642 83 L HA 0.125 4.603 4.340 0.229 0.000 0.233 83 L C 0.621 177.509 176.870 0.031 0.000 1.077 83 L CA -0.332 54.444 54.840 -0.107 0.000 0.879 83 L CB -0.165 41.536 42.059 -0.596 0.000 1.151 83 L HN 0.259 nan 8.230 nan 0.000 0.495 84 H N 1.120 120.195 119.070 0.008 0.000 3.140 84 H HA 0.015 4.706 4.556 0.226 0.000 0.316 84 H C 0.073 175.384 175.328 -0.028 0.000 0.986 84 H CA 0.278 56.375 56.048 0.082 0.000 1.397 84 H CB 0.748 30.550 29.762 0.067 0.000 1.377 84 H HN 0.117 nan 8.280 nan 0.000 0.585 85 R N 3.030 123.492 120.500 -0.064 0.000 2.419 85 R HA 0.023 4.500 4.340 0.229 0.000 0.235 85 R C 2.079 178.292 176.300 -0.145 0.000 0.899 85 R CA 0.098 56.004 56.100 -0.323 0.000 1.048 85 R CB -0.014 29.867 30.300 -0.698 0.000 1.182 85 R HN 0.699 nan 8.270 nan 0.000 0.544 86 K N 1.476 121.896 120.400 0.034 0.000 2.020 86 K HA -0.116 4.341 4.320 0.229 0.000 0.212 86 K C 1.854 178.519 176.600 0.109 0.000 1.050 86 K CA 1.848 58.194 56.287 0.098 0.000 0.929 86 K CB -0.030 32.556 32.500 0.143 0.000 0.714 86 K HN 0.066 nan 8.250 nan 0.000 0.443 87 A N 0.891 123.781 122.820 0.117 0.000 1.933 87 A HA -0.105 4.352 4.320 0.229 0.000 0.218 87 A C 2.329 179.911 177.584 -0.003 0.000 1.175 87 A CA 1.923 54.013 52.037 0.088 0.000 0.628 87 A CB -0.816 18.263 19.000 0.133 0.000 0.814 87 A HN 0.535 nan 8.150 nan 0.000 0.444 88 A N -0.356 122.417 122.820 -0.078 0.000 1.902 88 A HA -0.027 4.430 4.320 0.229 0.000 0.217 88 A C 2.141 179.691 177.584 -0.058 0.000 1.181 88 A CA 1.482 53.457 52.037 -0.104 0.000 0.623 88 A CB -0.562 18.313 19.000 -0.209 0.000 0.818 88 A HN 0.470 nan 8.150 nan 0.000 0.443 89 L N -0.828 120.371 121.223 -0.041 0.000 2.141 89 L HA -0.168 4.309 4.340 0.229 0.000 0.209 89 L C 2.529 179.274 176.870 -0.209 0.000 1.094 89 L CA 1.297 56.094 54.840 -0.070 0.000 0.763 89 L CB -0.451 41.597 42.059 -0.018 0.000 0.908 89 L HN 0.472 nan 8.230 nan 0.000 0.437 90 E N -0.533 119.562 120.200 -0.175 0.000 2.047 90 E HA -0.225 4.262 4.350 0.229 0.000 0.191 90 E C 2.284 178.624 176.600 -0.434 0.000 0.987 90 E CA 0.903 57.058 56.400 -0.408 0.000 0.799 90 E CB 0.008 29.707 29.700 -0.002 0.000 0.752 90 E HN 0.432 nan 8.360 nan 0.000 0.449 91 Q N 0.803 120.492 119.800 -0.184 0.000 2.050 91 Q HA -0.183 4.294 4.340 0.229 0.000 0.202 91 Q C 1.772 177.699 176.000 -0.121 0.000 0.980 91 Q CA 1.246 56.975 55.803 -0.123 0.000 0.840 91 Q CB -0.275 28.426 28.738 -0.063 0.000 0.898 91 Q HN 0.308 nan 8.270 nan 0.000 0.424 92 D N 0.549 120.906 120.400 -0.072 0.000 2.117 92 D HA -0.091 4.686 4.640 0.229 0.000 0.197 92 D C 2.129 178.524 176.300 0.159 0.000 0.987 92 D CA 0.727 54.794 54.000 0.111 0.000 0.829 92 D CB -0.204 40.734 40.800 0.231 0.000 0.961 92 D HN 0.187 nan 8.370 nan 0.000 0.460 93 L N 0.534 121.646 121.223 -0.184 0.000 2.201 93 L HA -0.073 4.404 4.340 0.229 0.000 0.212 93 L C 2.426 179.103 176.870 -0.322 0.000 1.105 93 L CA 0.747 55.438 54.840 -0.247 0.000 0.775 93 L CB -0.343 41.233 42.059 -0.805 0.000 0.913 93 L HN -0.028 nan 8.230 nan 0.000 0.440 94 A N -0.168 122.313 122.820 -0.564 0.000 1.972 94 A HA -0.251 4.206 4.320 0.229 0.000 0.219 94 A C 2.111 179.704 177.584 0.016 0.000 1.169 94 A CA 1.414 53.320 52.037 -0.217 0.000 0.635 94 A CB -0.600 18.340 19.000 -0.100 0.000 0.810 94 A HN 0.430 nan 8.150 nan 0.000 0.446 95 F N -1.209 118.653 119.950 -0.147 0.000 2.149 95 F HA -0.019 4.644 4.527 0.228 0.000 0.294 95 F C 1.885 177.549 175.800 -0.226 0.000 1.095 95 F CA 1.222 59.084 58.000 -0.230 0.000 1.276 95 F CB -0.490 38.271 39.000 -0.398 0.000 1.023 95 F HN 0.336 nan 8.300 nan 0.000 0.480 96 W N -1.382 119.864 121.300 -0.091 0.000 2.436 96 W HA -0.120 4.677 4.660 0.229 0.000 0.284 96 W C 1.429 177.763 176.519 -0.308 0.000 1.225 96 W CA 1.044 58.247 57.345 -0.237 0.000 1.271 96 W CB -0.441 29.018 29.460 -0.001 0.000 1.114 96 W HN 0.038 nan 8.180 nan 0.000 0.559 97 Y N -0.487 119.891 120.300 0.130 0.000 2.500 97 Y HA 0.415 5.102 4.550 0.229 0.000 0.246 97 Y C 1.273 177.237 175.900 0.108 0.000 1.146 97 Y CA 0.226 58.407 58.100 0.134 0.000 1.230 97 Y CB 0.370 38.953 38.460 0.205 0.000 1.214 97 Y HN -0.087 nan 8.280 nan 0.000 0.526 98 G N 1.301 110.206 108.800 0.175 0.000 2.757 98 G HA2 -0.212 3.885 3.960 0.229 0.000 0.638 98 G HA3 -0.212 3.885 3.960 0.229 0.000 0.638 98 G C -1.870 173.181 174.900 0.252 0.000 1.344 98 G CA -0.488 44.695 45.100 0.138 0.000 0.855 98 G HN 0.028 nan 8.290 nan 0.000 0.537 99 P HA -0.109 nan 4.420 nan 0.000 0.219 99 P C 1.121 178.515 177.300 0.157 0.000 1.146 99 P CA 1.294 64.513 63.100 0.199 0.000 0.808 99 P CB 0.036 31.798 31.700 0.103 0.000 0.779 100 R N -0.127 120.436 120.500 0.105 0.000 2.586 100 R HA 0.091 4.568 4.340 0.229 0.000 0.306 100 R C 1.958 178.239 176.300 -0.032 0.000 1.079 100 R CA -0.313 55.777 56.100 -0.017 0.000 1.083 100 R CB -0.566 29.731 30.300 -0.005 0.000 1.306 100 R HN 0.395 nan 8.270 nan 0.000 0.567 101 W N 0.755 122.051 121.300 -0.007 0.000 2.325 101 W HA -0.237 4.559 4.660 0.227 0.000 0.299 101 W C 0.724 177.146 176.519 -0.161 0.000 1.215 101 W CA 0.727 58.039 57.345 -0.055 0.000 1.244 101 W CB -0.650 28.783 29.460 -0.045 0.000 1.140 101 W HN 0.145 nan 8.180 nan 0.000 0.523 102 Q N 1.045 120.256 119.800 -0.982 0.000 2.226 102 Q HA -0.167 4.310 4.340 0.229 0.000 0.204 102 Q C 1.832 177.601 176.000 -0.384 0.000 0.975 102 Q CA 1.985 57.242 55.803 -0.910 0.000 0.866 102 Q CB -0.277 27.836 28.738 -1.042 0.000 0.915 102 Q HN 0.619 nan 8.270 nan 0.000 0.440 103 E N -0.274 119.769 120.200 -0.261 0.000 2.400 103 E HA -0.055 4.432 4.350 0.229 0.000 0.195 103 E C 1.760 178.323 176.600 -0.063 0.000 1.012 103 E CA 0.716 57.037 56.400 -0.131 0.000 0.875 103 E CB 0.520 30.161 29.700 -0.099 0.000 0.859 103 E HN 0.233 nan 8.360 nan 0.000 0.498 104 V N -0.952 118.931 119.914 -0.050 0.000 3.604 104 V HA 0.225 4.482 4.120 0.229 0.000 0.277 104 V C 0.901 176.961 176.094 -0.057 0.000 1.399 104 V CA -0.521 61.783 62.300 0.006 0.000 1.034 104 V CB -0.572 31.312 31.823 0.102 0.000 0.824 104 V HN 0.113 nan 8.190 nan 0.000 0.439 105 I N 1.228 121.675 120.570 -0.205 0.000 2.752 105 I HA 0.414 4.721 4.170 0.229 0.000 0.287 105 I C -1.700 174.397 176.117 -0.033 0.000 1.188 105 I CA -1.507 59.573 61.300 -0.366 0.000 1.427 105 I CB -0.082 37.687 38.000 -0.385 0.000 1.365 105 I HN 0.060 nan 8.210 nan 0.000 0.585 106 P HA 0.112 nan 4.420 nan 0.000 0.277 106 P C -1.449 176.012 177.300 0.267 0.000 1.240 106 P CA 0.040 63.225 63.100 0.142 0.000 0.798 106 P CB 0.797 32.576 31.700 0.133 0.000 0.979 107 Y N 1.877 122.169 120.300 -0.015 0.000 2.609 107 Y HA 0.238 4.924 4.550 0.226 0.000 0.350 107 Y C -0.064 175.755 175.900 -0.135 0.000 1.050 107 Y CA -0.926 57.046 58.100 -0.213 0.000 1.290 107 Y CB 0.191 38.451 38.460 -0.333 0.000 1.094 107 Y HN 0.390 nan 8.280 nan 0.000 0.583 108 T N 2.284 116.767 114.554 -0.118 0.000 2.816 108 T HA 0.335 4.822 4.350 0.229 0.000 0.282 108 T C -1.966 172.562 174.700 -0.286 0.000 0.993 108 T CA -1.749 60.255 62.100 -0.161 0.000 0.994 108 T CB 1.707 70.539 68.868 -0.059 0.000 1.025 108 T HN 0.270 nan 8.240 nan 0.000 0.529 109 P HA -0.040 nan 4.420 nan 0.000 0.215 109 P C 1.641 178.846 177.300 -0.158 0.000 1.153 109 P CA 1.599 64.585 63.100 -0.191 0.000 0.853 109 P CB -0.299 31.332 31.700 -0.116 0.000 0.788 110 A N -1.322 121.432 122.820 -0.109 0.000 1.930 110 A HA -0.172 4.285 4.320 0.229 0.000 0.217 110 A C 2.143 179.697 177.584 -0.049 0.000 1.175 110 A CA 1.660 53.653 52.037 -0.073 0.000 0.627 110 A CB -1.342 17.623 19.000 -0.057 0.000 0.815 110 A HN 0.115 nan 8.150 nan 0.000 0.443 111 M N -0.986 118.571 119.600 -0.071 0.000 2.132 111 M HA -0.203 4.414 4.480 0.229 0.000 0.263 111 M C 2.380 178.660 176.300 -0.034 0.000 1.065 111 M CA 1.642 56.940 55.300 -0.003 0.000 1.122 111 M CB -0.444 32.188 32.600 0.054 0.000 1.365 111 M HN 0.465 nan 8.290 nan 0.000 0.411 112 Q N -0.271 119.354 119.800 -0.292 0.000 2.135 112 Q HA -0.189 4.288 4.340 0.229 0.000 0.204 112 Q C 2.103 178.057 176.000 -0.076 0.000 0.981 112 Q CA 1.343 56.968 55.803 -0.296 0.000 0.856 112 Q CB -0.287 28.149 28.738 -0.503 0.000 0.902 112 Q HN 0.439 nan 8.270 nan 0.000 0.425 113 R N -0.446 120.017 120.500 -0.061 0.000 2.092 113 R HA -0.187 4.290 4.340 0.229 0.000 0.231 113 R C 2.041 178.368 176.300 0.045 0.000 1.119 113 R CA 1.142 57.230 56.100 -0.020 0.000 0.970 113 R CB -0.141 30.133 30.300 -0.043 0.000 0.864 113 R HN 0.257 nan 8.270 nan 0.000 0.440 114 Y N 0.622 120.866 120.300 -0.092 0.000 2.163 114 Y HA -0.153 4.528 4.550 0.218 0.000 0.288 114 Y C 2.092 177.912 175.900 -0.134 0.000 1.136 114 Y CA 1.090 59.125 58.100 -0.108 0.000 1.147 114 Y CB -0.572 37.816 38.460 -0.121 0.000 0.987 114 Y HN -0.174 nan 8.280 nan 0.000 0.509 115 V N 0.791 120.751 119.914 0.078 0.000 2.332 115 V HA -0.331 3.926 4.120 0.229 0.000 0.248 115 V C 2.481 178.565 176.094 -0.016 0.000 1.055 115 V CA 2.314 64.588 62.300 -0.044 0.000 1.038 115 V CB -0.677 31.198 31.823 0.087 0.000 0.651 115 V HN 0.319 nan 8.190 nan 0.000 0.450 116 K N 0.163 120.597 120.400 0.058 0.000 2.032 116 K HA -0.271 4.186 4.320 0.229 0.000 0.209 116 K C 2.361 178.980 176.600 0.032 0.000 1.048 116 K CA 1.864 58.193 56.287 0.070 0.000 0.927 116 K CB -0.139 32.384 32.500 0.038 0.000 0.712 116 K HN 0.226 nan 8.250 nan 0.000 0.441 117 R N 1.139 121.641 120.500 0.004 0.000 2.092 117 R HA -0.014 4.463 4.340 0.229 0.000 0.231 117 R C 2.125 178.355 176.300 -0.117 0.000 1.119 117 R CA 1.267 57.354 56.100 -0.022 0.000 0.970 117 R CB -0.625 29.674 30.300 -0.002 0.000 0.864 117 R HN 0.286 nan 8.270 nan 0.000 0.440 118 L N -0.476 120.616 121.223 -0.219 0.000 2.017 118 L HA -0.221 4.256 4.340 0.229 0.000 0.208 118 L C 2.394 179.113 176.870 -0.252 0.000 1.073 118 L CA 1.483 56.098 54.840 -0.374 0.000 0.745 118 L CB -0.618 41.168 42.059 -0.456 0.000 0.894 118 L HN 0.359 nan 8.230 nan 0.000 0.432 119 H N -0.041 118.977 119.070 -0.086 0.000 2.389 119 H HA -0.108 4.586 4.556 0.230 0.000 0.299 119 H C 2.175 177.478 175.328 -0.043 0.000 1.081 119 H CA 1.207 57.219 56.048 -0.060 0.000 1.345 119 H CB 0.011 29.749 29.762 -0.040 0.000 1.393 119 H HN 0.457 nan 8.280 nan 0.000 0.520 120 E N 0.208 120.455 120.200 0.079 0.000 2.051 120 E HA -0.112 4.376 4.350 0.229 0.000 0.192 120 E C 2.420 179.041 176.600 0.034 0.000 0.991 120 E CA 1.123 57.551 56.400 0.047 0.000 0.799 120 E CB 0.044 29.765 29.700 0.035 0.000 0.748 120 E HN 0.127 nan 8.360 nan 0.000 0.449 121 V N 0.915 120.841 119.914 0.019 0.000 2.295 121 V HA -0.198 4.060 4.120 0.229 0.000 0.246 121 V C 2.391 178.501 176.094 0.026 0.000 1.049 121 V CA 2.070 64.393 62.300 0.038 0.000 1.024 121 V CB -0.959 30.899 31.823 0.059 0.000 0.648 121 V HN 0.425 nan 8.190 nan 0.000 0.447 122 G N -0.576 108.223 108.800 -0.002 0.000 2.448 122 G HA2 -0.205 3.893 3.960 0.229 0.000 0.219 122 G HA3 -0.205 3.893 3.960 0.229 0.000 0.219 122 G C 1.746 176.649 174.900 0.004 0.000 1.127 122 G CA 0.553 45.645 45.100 -0.013 0.000 0.766 122 G HN 0.473 nan 8.290 nan 0.000 0.552 123 R N -0.688 119.827 120.500 0.024 0.000 2.206 123 R HA 0.100 4.577 4.340 0.229 0.000 0.198 123 R C 2.300 178.608 176.300 0.014 0.000 0.986 123 R CA 1.412 57.522 56.100 0.016 0.000 1.029 123 R CB 0.203 30.514 30.300 0.018 0.000 0.966 123 R HN 0.476 nan 8.270 nan 0.000 0.487 124 T N -3.226 111.341 114.554 0.021 0.000 2.969 124 T HA 0.189 4.676 4.350 0.229 0.000 0.258 124 T C 0.587 175.304 174.700 0.028 0.000 0.962 124 T CA -0.286 61.826 62.100 0.021 0.000 0.903 124 T CB 0.538 69.418 68.868 0.020 0.000 1.177 124 T HN 0.033 nan 8.240 nan 0.000 0.511 125 E N 1.642 121.864 120.200 0.037 0.000 4.170 125 E HA 0.254 4.741 4.350 0.229 0.000 0.215 125 E C -2.342 174.296 176.600 0.063 0.000 1.119 125 E CA -1.783 54.646 56.400 0.049 0.000 1.396 125 E CB 1.455 31.189 29.700 0.057 0.000 1.182 125 E HN 0.241 nan 8.360 nan 0.000 0.438 126 P HA -0.290 nan 4.420 nan 0.000 0.217 126 P C 1.384 178.749 177.300 0.110 0.000 1.151 126 P CA 1.301 64.437 63.100 0.060 0.000 0.849 126 P CB 0.160 31.884 31.700 0.040 0.000 0.787 127 E N 0.028 120.287 120.200 0.099 0.000 2.463 127 E HA -0.132 4.355 4.350 0.229 0.000 0.201 127 E C 1.418 178.098 176.600 0.133 0.000 1.045 127 E CA 0.959 57.427 56.400 0.113 0.000 0.872 127 E CB -1.072 28.673 29.700 0.075 0.000 0.797 127 E HN 0.345 nan 8.360 nan 0.000 0.538 128 L N 0.070 121.377 121.223 0.141 0.000 2.616 128 L HA 0.128 4.605 4.340 0.229 0.000 0.229 128 L C 2.069 179.083 176.870 0.239 0.000 1.110 128 L CA -0.223 54.712 54.840 0.159 0.000 0.884 128 L CB -0.123 42.019 42.059 0.138 0.000 1.115 128 L HN 0.057 nan 8.230 nan 0.000 0.481 129 L N 0.144 121.524 121.223 0.261 0.000 2.079 129 L HA -0.166 4.311 4.340 0.229 0.000 0.210 129 L C 2.399 179.566 176.870 0.494 0.000 1.081 129 L CA 1.527 56.557 54.840 0.316 0.000 0.752 129 L CB -0.401 41.742 42.059 0.140 0.000 0.896 129 L HN 0.078 nan 8.230 nan 0.000 0.433 130 V N -0.331 119.891 119.914 0.514 0.000 2.469 130 V HA -0.286 3.971 4.120 0.229 0.000 0.251 130 V C 2.543 178.867 176.094 0.383 0.000 1.064 130 V CA 1.795 64.367 62.300 0.453 0.000 1.066 130 V CB -0.588 31.360 31.823 0.208 0.000 0.667 130 V HN 0.579 nan 8.190 nan 0.000 0.461 131 A N -1.273 121.709 122.820 0.270 0.000 1.902 131 A HA -0.227 4.230 4.320 0.229 0.000 0.217 131 A C 2.111 179.801 177.584 0.177 0.000 1.181 131 A CA 1.831 53.978 52.037 0.184 0.000 0.623 131 A CB -0.827 18.197 19.000 0.041 0.000 0.818 131 A HN 0.759 nan 8.150 nan 0.000 0.443 132 H N -0.835 118.380 119.070 0.241 0.000 2.403 132 H HA 0.094 4.772 4.556 0.203 0.000 0.298 132 H C 2.543 177.966 175.328 0.159 0.000 1.059 132 H CA 1.208 57.352 56.048 0.159 0.000 1.363 132 H CB -0.224 29.601 29.762 0.104 0.000 1.410 132 H HN 0.531 nan 8.280 nan 0.000 0.528 133 A N 0.912 123.997 122.820 0.441 0.000 1.930 133 A HA -0.209 4.248 4.320 0.229 0.000 0.217 133 A C 2.269 180.137 177.584 0.473 0.000 1.175 133 A CA 1.373 53.724 52.037 0.524 0.000 0.627 133 A CB -0.932 18.608 19.000 0.900 0.000 0.815 133 A HN 0.476 nan 8.150 nan 0.000 0.443 134 Y N 1.245 121.759 120.300 0.358 0.000 2.089 134 Y HA -0.209 4.475 4.550 0.222 0.000 0.282 134 Y C 2.567 178.554 175.900 0.145 0.000 1.139 134 Y CA 2.507 60.773 58.100 0.276 0.000 1.123 134 Y CB -1.000 37.619 38.460 0.265 0.000 0.980 134 Y HN 0.266 nan 8.280 nan 0.000 0.493 135 T N 1.655 116.149 114.554 -0.099 0.000 2.665 135 T HA -0.192 4.295 4.350 0.229 0.000 0.268 135 T C 1.990 176.518 174.700 -0.286 0.000 1.035 135 T CA 1.801 63.704 62.100 -0.329 0.000 1.151 135 T CB -0.187 68.535 68.868 -0.244 0.000 0.862 135 T HN 0.281 nan 8.240 nan 0.000 0.438 136 R N -0.337 120.060 120.500 -0.172 0.000 2.051 136 R HA 0.027 4.504 4.340 0.229 0.000 0.225 136 R C 2.402 178.681 176.300 -0.034 0.000 1.155 136 R CA 1.266 57.262 56.100 -0.172 0.000 0.945 136 R CB -0.841 29.213 30.300 -0.409 0.000 0.840 136 R HN 0.435 nan 8.270 nan 0.000 0.432 137 Y N 1.039 121.395 120.300 0.093 0.000 2.114 137 Y HA -0.182 4.497 4.550 0.214 0.000 0.284 137 Y C 2.342 178.156 175.900 -0.143 0.000 1.143 137 Y CA 0.982 59.107 58.100 0.043 0.000 1.135 137 Y CB -0.755 37.705 38.460 -0.001 0.000 0.980 137 Y HN -0.052 nan 8.280 nan 0.000 0.499 138 L N -0.446 120.729 121.223 -0.080 0.000 2.131 138 L HA -0.095 4.382 4.340 0.229 0.000 0.210 138 L C 2.550 179.356 176.870 -0.106 0.000 1.092 138 L CA 1.898 56.642 54.840 -0.161 0.000 0.759 138 L CB -1.350 40.575 42.059 -0.223 0.000 0.903 138 L HN 0.287 nan 8.230 nan 0.000 0.435 139 G N -1.207 107.533 108.800 -0.101 0.000 2.404 139 G HA2 -0.220 3.877 3.960 0.229 0.000 0.215 139 G HA3 -0.220 3.877 3.960 0.229 0.000 0.215 139 G C 1.264 176.212 174.900 0.078 0.000 1.174 139 G CA 0.665 45.765 45.100 -0.000 0.000 0.780 139 G HN 0.322 nan 8.290 nan 0.000 0.537 140 D N 0.087 120.559 120.400 0.121 0.000 2.219 140 D HA -0.053 4.725 4.640 0.229 0.000 0.205 140 D C 2.322 178.700 176.300 0.131 0.000 0.970 140 D CA 0.321 54.444 54.000 0.205 0.000 0.851 140 D CB -0.073 40.922 40.800 0.324 0.000 0.943 140 D HN 0.199 nan 8.370 nan 0.000 0.488 141 L N 0.661 121.861 121.223 -0.038 0.000 2.156 141 L HA -0.100 4.377 4.340 0.229 0.000 0.208 141 L C 2.136 178.952 176.870 -0.089 0.000 1.095 141 L CA 1.410 56.100 54.840 -0.251 0.000 0.770 141 L CB -0.298 41.491 42.059 -0.449 0.000 0.914 141 L HN 0.006 nan 8.230 nan 0.000 0.439 142 S N -2.702 112.988 115.700 -0.017 0.000 2.620 142 S HA 0.187 4.794 4.470 0.229 0.000 0.234 142 S C 1.967 176.610 174.600 0.071 0.000 1.064 142 S CA 0.195 58.407 58.200 0.019 0.000 0.920 142 S CB -0.923 62.286 63.200 0.015 0.000 0.826 142 S HN 0.289 nan 8.310 nan 0.000 0.557 143 G N 1.580 110.444 108.800 0.106 0.000 2.394 143 G HA2 0.170 4.268 3.960 0.229 0.000 0.215 143 G HA3 0.170 4.268 3.960 0.229 0.000 0.215 143 G C 1.458 176.447 174.900 0.147 0.000 1.165 143 G CA 0.560 45.742 45.100 0.137 0.000 0.784 143 G HN 0.642 nan 8.290 nan 0.000 0.535 144 G N 0.901 109.822 108.800 0.202 0.000 2.479 144 G HA2 -0.210 3.888 3.960 0.229 0.000 0.220 144 G HA3 -0.210 3.888 3.960 0.229 0.000 0.220 144 G C 1.748 176.838 174.900 0.316 0.000 1.115 144 G CA 1.268 46.570 45.100 0.337 0.000 0.757 144 G HN 0.666 nan 8.290 nan 0.000 0.560 145 Q N 0.364 120.280 119.800 0.194 0.000 2.172 145 Q HA -0.044 4.434 4.340 0.229 0.000 0.200 145 Q C 2.416 178.465 176.000 0.081 0.000 0.964 145 Q CA 1.821 57.708 55.803 0.139 0.000 0.855 145 Q CB -0.584 28.208 28.738 0.090 0.000 0.918 145 Q HN 0.519 nan 8.270 nan 0.000 0.444 146 V N -1.542 118.416 119.914 0.073 0.000 2.649 146 V HA -0.054 4.203 4.120 0.229 0.000 0.248 146 V C 2.132 178.249 176.094 0.038 0.000 1.054 146 V CA 0.775 63.103 62.300 0.047 0.000 1.073 146 V CB -0.613 31.239 31.823 0.050 0.000 0.699 146 V HN 0.303 nan 8.190 nan 0.000 0.463 147 L N 0.339 121.584 121.223 0.037 0.000 2.141 147 L HA -0.072 4.405 4.340 0.229 0.000 0.209 147 L C 2.776 179.621 176.870 -0.042 0.000 1.094 147 L CA 2.097 56.949 54.840 0.020 0.000 0.763 147 L CB -0.616 41.392 42.059 -0.086 0.000 0.908 147 L HN 0.404 nan 8.230 nan 0.000 0.437 148 K N 1.027 121.294 120.400 -0.221 0.000 2.057 148 K HA -0.258 4.199 4.320 0.229 0.000 0.207 148 K C 2.245 178.728 176.600 -0.196 0.000 1.049 148 K CA 1.563 57.568 56.287 -0.471 0.000 0.931 148 K CB 0.073 32.388 32.500 -0.309 0.000 0.714 148 K HN -0.054 nan 8.250 nan 0.000 0.440 149 K N 1.522 121.874 120.400 -0.080 0.000 2.009 149 K HA -0.128 4.330 4.320 0.229 0.000 0.210 149 K C 1.854 178.427 176.600 -0.045 0.000 1.049 149 K CA 1.908 58.168 56.287 -0.046 0.000 0.929 149 K CB -0.451 32.041 32.500 -0.014 0.000 0.714 149 K HN 0.302 nan 8.250 nan 0.000 0.440 150 I N 0.568 121.137 120.570 -0.002 0.000 2.179 150 I HA -0.280 4.028 4.170 0.229 0.000 0.242 150 I C 2.392 178.465 176.117 -0.073 0.000 1.088 150 I CA 1.231 62.535 61.300 0.007 0.000 1.357 150 I CB -0.621 37.453 38.000 0.125 0.000 1.051 150 I HN 0.317 nan 8.210 nan 0.000 0.409 151 A N 1.453 124.232 122.820 -0.068 0.000 1.859 151 A HA -0.319 4.138 4.320 0.229 0.000 0.217 151 A C 2.345 179.759 177.584 -0.284 0.000 1.198 151 A CA 2.404 54.281 52.037 -0.265 0.000 0.629 151 A CB -1.106 17.729 19.000 -0.274 0.000 0.830 151 A HN 0.659 nan 8.150 nan 0.000 0.446 152 Q N -1.401 118.279 119.800 -0.200 0.000 2.135 152 Q HA -0.210 4.267 4.340 0.229 0.000 0.204 152 Q C 1.568 177.501 176.000 -0.111 0.000 0.981 152 Q CA 1.568 57.287 55.803 -0.139 0.000 0.856 152 Q CB -0.348 28.332 28.738 -0.098 0.000 0.902 152 Q HN 0.407 nan 8.270 nan 0.000 0.425 153 K N 0.481 120.820 120.400 -0.103 0.000 2.288 153 K HA 0.059 4.516 4.320 0.229 0.000 0.201 153 K C 1.814 178.357 176.600 -0.096 0.000 1.048 153 K CA 1.146 57.383 56.287 -0.082 0.000 0.956 153 K CB -0.031 32.430 32.500 -0.065 0.000 0.746 153 K HN 0.400 nan 8.250 nan 0.000 0.461 154 A N 0.335 123.072 122.820 -0.138 0.000 2.115 154 A HA 0.142 4.599 4.320 0.229 0.000 0.211 154 A C 2.036 179.531 177.584 -0.149 0.000 1.169 154 A CA 0.132 52.076 52.037 -0.154 0.000 0.787 154 A CB -0.114 18.755 19.000 -0.218 0.000 0.858 154 A HN 0.115 nan 8.150 nan 0.000 0.474 155 L N -0.759 120.367 121.223 -0.161 0.000 2.313 155 L HA -0.023 4.454 4.340 0.229 0.000 0.214 155 L C 0.757 177.615 176.870 -0.019 0.000 1.119 155 L CA 0.787 55.570 54.840 -0.096 0.000 0.809 155 L CB -0.447 41.554 42.059 -0.098 0.000 0.933 155 L HN 0.526 nan 8.230 nan 0.000 0.449 156 D N 1.180 121.557 120.400 -0.038 0.000 2.740 156 D HA -0.165 4.612 4.640 0.229 0.000 0.231 156 D C -0.349 175.954 176.300 0.005 0.000 1.194 156 D CA 0.285 54.272 54.000 -0.021 0.000 0.673 156 D CB -0.599 40.187 40.800 -0.023 0.000 0.995 156 D HN 0.141 nan 8.370 nan 0.000 0.411 157 L N -1.057 120.175 121.223 0.015 0.000 2.454 157 L HA 0.784 5.262 4.340 0.229 0.000 0.256 157 L C -1.350 175.522 176.870 0.004 0.000 1.136 157 L CA -1.591 53.271 54.840 0.036 0.000 0.804 157 L CB -1.049 41.046 42.059 0.060 0.000 1.181 157 L HN -0.065 nan 8.230 nan 0.000 0.469 158 P HA 0.113 nan 4.420 nan 0.000 0.272 158 P C -0.470 176.805 177.300 -0.042 0.000 1.254 158 P CA -0.397 62.703 63.100 -0.000 0.000 0.795 158 P CB 0.391 32.109 31.700 0.029 0.000 1.022 159 S N -0.275 115.399 115.700 -0.043 0.000 2.945 159 S HA 0.079 4.686 4.470 0.229 0.000 0.227 159 S C 1.195 175.750 174.600 -0.074 0.000 1.353 159 S CA -0.252 57.910 58.200 -0.063 0.000 1.236 159 S CB -0.943 62.230 63.200 -0.045 0.000 1.069 159 S HN 0.530 nan 8.310 nan 0.000 0.509 160 S N 0.541 116.180 115.700 -0.103 0.000 2.605 160 S HA 0.292 4.899 4.470 0.229 0.000 0.217 160 S C 1.467 175.968 174.600 -0.165 0.000 0.958 160 S CA 0.120 58.259 58.200 -0.102 0.000 0.919 160 S CB -0.243 62.935 63.200 -0.037 0.000 0.780 160 S HN 0.796 nan 8.310 nan 0.000 0.507 161 G N 0.762 109.446 108.800 -0.193 0.000 2.225 161 G HA2 -0.237 3.860 3.960 0.229 0.000 0.267 161 G HA3 -0.237 3.860 3.960 0.229 0.000 0.267 161 G C -0.274 174.474 174.900 -0.254 0.000 1.024 161 G CA 0.537 45.526 45.100 -0.184 0.000 0.784 161 G HN 0.657 nan 8.290 nan 0.000 0.507 162 E N -2.610 117.310 120.200 -0.468 0.000 2.449 162 E HA 0.605 5.092 4.350 0.229 0.000 0.278 162 E C 0.839 176.857 176.600 -0.970 0.000 0.992 162 E CA -0.602 55.455 56.400 -0.572 0.000 0.807 162 E CB 1.489 30.886 29.700 -0.506 0.000 1.350 162 E HN 1.181 nan 8.360 nan 0.000 0.462 163 G N 0.161 108.621 108.800 -0.567 0.000 2.278 163 G HA2 -0.224 3.873 3.960 0.229 0.000 0.210 163 G HA3 -0.224 3.873 3.960 0.229 0.000 0.210 163 G C 0.382 175.517 174.900 0.392 0.000 1.000 163 G CA 0.017 44.959 45.100 -0.263 0.000 0.635 163 G HN 0.341 nan 8.290 nan 0.000 0.495 164 L N 0.720 122.084 121.223 0.236 0.000 3.289 164 L HA 0.548 5.025 4.340 0.229 0.000 0.291 164 L C 2.274 179.340 176.870 0.327 0.000 1.279 164 L CA 0.431 55.556 54.840 0.475 0.000 1.025 164 L CB 0.580 42.879 42.059 0.399 0.000 1.413 164 L HN 0.270 nan 8.230 nan 0.000 0.593 165 A N 0.487 123.394 122.820 0.146 0.000 1.972 165 A HA -0.251 4.206 4.320 0.229 0.000 0.219 165 A C 1.972 179.512 177.584 -0.074 0.000 1.169 165 A CA 1.388 53.433 52.037 0.013 0.000 0.635 165 A CB -0.493 18.482 19.000 -0.042 0.000 0.810 165 A HN 0.495 nan 8.150 nan 0.000 0.446 166 F N -0.013 119.819 119.950 -0.196 0.000 2.154 166 F HA -0.193 4.469 4.527 0.224 0.000 0.301 166 F C 1.418 176.860 175.800 -0.597 0.000 1.087 166 F CA 1.475 59.188 58.000 -0.479 0.000 1.274 166 F CB -0.391 38.264 39.000 -0.576 0.000 1.009 166 F HN 0.215 nan 8.300 nan 0.000 0.485 167 F N -0.024 119.816 119.950 -0.183 0.000 2.802 167 F HA 0.105 4.770 4.527 0.231 0.000 0.300 167 F C 0.753 176.453 175.800 -0.168 0.000 1.168 167 F CA 0.487 58.379 58.000 -0.180 0.000 1.433 167 F CB -0.681 38.371 39.000 0.087 0.000 1.115 167 F HN -0.286 nan 8.300 nan 0.000 0.582 168 T N 0.415 114.871 114.554 -0.165 0.000 2.809 168 T HA 0.351 4.838 4.350 0.229 0.000 0.284 168 T C -0.814 173.711 174.700 -0.292 0.000 0.992 168 T CA -0.324 61.718 62.100 -0.097 0.000 0.957 168 T CB 0.595 69.436 68.868 -0.045 0.000 0.942 168 T HN -0.243 nan 8.240 nan 0.000 0.439 169 F N 5.574 125.400 119.950 -0.207 0.000 2.303 169 F HA 0.297 4.960 4.527 0.226 0.000 0.368 169 F C -0.980 174.706 175.800 -0.191 0.000 1.105 169 F CA -2.362 55.486 58.000 -0.253 0.000 1.153 169 F CB 1.172 39.990 39.000 -0.303 0.000 1.362 169 F HN 0.408 nan 8.300 nan 0.000 0.511 170 P HA -0.152 nan 4.420 nan 0.000 0.220 170 P C 0.155 177.437 177.300 -0.030 0.000 1.148 170 P CA 1.381 64.454 63.100 -0.045 0.000 0.803 170 P CB 0.234 31.894 31.700 -0.067 0.000 0.782 171 N N -0.509 118.169 118.700 -0.036 0.000 2.314 171 N HA 0.193 5.071 4.740 0.229 0.000 0.200 171 N C 0.143 175.610 175.510 -0.072 0.000 1.135 171 N CA -0.130 52.901 53.050 -0.031 0.000 0.835 171 N CB 0.009 38.493 38.487 -0.006 0.000 0.989 171 N HN 0.206 nan 8.380 nan 0.000 0.478 172 I N 0.596 121.109 120.570 -0.095 0.000 2.420 172 I HA 0.263 4.570 4.170 0.229 0.000 0.282 172 I C 0.703 176.779 176.117 -0.069 0.000 1.019 172 I CA -0.447 60.761 61.300 -0.153 0.000 1.130 172 I CB 1.708 39.503 38.000 -0.341 0.000 1.262 172 I HN 0.014 nan 8.210 nan 0.000 0.454 173 A N 4.005 126.807 122.820 -0.030 0.000 1.968 173 A HA 0.007 4.465 4.320 0.229 0.000 0.217 173 A C 1.121 178.699 177.584 -0.009 0.000 1.169 173 A CA 0.958 52.988 52.037 -0.011 0.000 0.638 173 A CB 0.100 19.103 19.000 0.004 0.000 0.812 173 A HN 0.552 nan 8.150 nan 0.000 0.446 174 S N -2.018 113.679 115.700 -0.004 0.000 2.779 174 S HA 0.557 5.164 4.470 0.229 0.000 0.293 174 S C 0.656 175.259 174.600 0.004 0.000 1.150 174 S CA 0.015 58.216 58.200 0.001 0.000 1.057 174 S CB 1.279 64.487 63.200 0.012 0.000 1.021 174 S HN 0.758 nan 8.310 nan 0.000 0.485 175 A N 3.754 126.559 122.820 -0.025 0.000 1.908 175 A HA -0.067 4.390 4.320 0.229 0.000 0.218 175 A C 2.323 179.913 177.584 0.010 0.000 1.181 175 A CA 2.547 54.560 52.037 -0.041 0.000 0.627 175 A CB -1.676 17.280 19.000 -0.074 0.000 0.818 175 A HN 1.160 nan 8.150 nan 0.000 0.445 176 T N -1.584 112.973 114.554 0.005 0.000 2.746 176 T HA -0.171 4.316 4.350 0.229 0.000 0.267 176 T C 1.823 176.528 174.700 0.009 0.000 1.039 176 T CA 1.686 63.790 62.100 0.007 0.000 1.142 176 T CB -0.380 68.489 68.868 0.003 0.000 0.866 176 T HN 0.543 nan 8.240 nan 0.000 0.444 177 K N 0.071 120.480 120.400 0.016 0.000 2.057 177 K HA 0.056 4.513 4.320 0.229 0.000 0.207 177 K C 1.984 178.580 176.600 -0.008 0.000 1.049 177 K CA 1.418 57.709 56.287 0.006 0.000 0.931 177 K CB -0.415 32.095 32.500 0.017 0.000 0.714 177 K HN 0.381 nan 8.250 nan 0.000 0.440 178 F N 2.361 122.245 119.950 -0.110 0.000 2.186 178 F HA -0.118 4.543 4.527 0.225 0.000 0.299 178 F C 1.831 177.548 175.800 -0.139 0.000 1.090 178 F CA 1.419 59.319 58.000 -0.166 0.000 1.307 178 F CB 0.130 38.993 39.000 -0.229 0.000 1.019 178 F HN -0.172 nan 8.300 nan 0.000 0.489 179 K N -0.151 120.238 120.400 -0.017 0.000 2.211 179 K HA -0.174 4.284 4.320 0.229 0.000 0.203 179 K C 2.032 178.590 176.600 -0.070 0.000 1.050 179 K CA 1.480 57.742 56.287 -0.042 0.000 0.945 179 K CB -0.174 32.335 32.500 0.014 0.000 0.732 179 K HN 0.473 nan 8.250 nan 0.000 0.451 180 Q N 0.420 120.170 119.800 -0.083 0.000 2.083 180 Q HA -0.138 4.339 4.340 0.229 0.000 0.198 180 Q C 2.157 178.087 176.000 -0.117 0.000 0.969 180 Q CA 0.895 56.658 55.803 -0.067 0.000 0.838 180 Q CB -0.127 28.581 28.738 -0.049 0.000 0.900 180 Q HN 0.168 nan 8.270 nan 0.000 0.436 181 L N -0.186 120.906 121.223 -0.218 0.000 2.017 181 L HA -0.206 4.272 4.340 0.229 0.000 0.208 181 L C 2.137 178.821 176.870 -0.310 0.000 1.073 181 L CA 1.799 56.472 54.840 -0.278 0.000 0.745 181 L CB -0.751 41.058 42.059 -0.416 0.000 0.894 181 L HN 0.157 nan 8.230 nan 0.000 0.432 182 Y N 0.260 120.197 120.300 -0.604 0.000 2.181 182 Y HA -0.229 4.451 4.550 0.217 0.000 0.288 182 Y C 2.684 178.497 175.900 -0.145 0.000 1.146 182 Y CA 1.837 59.681 58.100 -0.428 0.000 1.164 182 Y CB -0.054 38.128 38.460 -0.462 0.000 0.982 182 Y HN 0.169 nan 8.280 nan 0.000 0.515 183 R N -1.114 119.413 120.500 0.045 0.000 2.073 183 R HA -0.177 4.301 4.340 0.229 0.000 0.234 183 R C 2.651 178.925 176.300 -0.043 0.000 1.134 183 R CA 1.404 57.528 56.100 0.041 0.000 0.952 183 R CB -0.793 29.535 30.300 0.046 0.000 0.850 183 R HN 0.248 nan 8.270 nan 0.000 0.433 184 S N 0.525 116.186 115.700 -0.065 0.000 2.359 184 S HA -0.142 4.465 4.470 0.229 0.000 0.224 184 S C 2.012 176.561 174.600 -0.084 0.000 1.035 184 S CA 1.140 59.300 58.200 -0.066 0.000 1.018 184 S CB -0.024 63.139 63.200 -0.061 0.000 0.876 184 S HN 0.182 nan 8.310 nan 0.000 0.448 185 R N 0.599 121.027 120.500 -0.119 0.000 2.096 185 R HA 0.046 4.523 4.340 0.229 0.000 0.235 185 R C 2.370 178.564 176.300 -0.177 0.000 1.127 185 R CA 1.382 57.399 56.100 -0.139 0.000 0.968 185 R CB -0.982 29.233 30.300 -0.141 0.000 0.861 185 R HN 0.542 nan 8.270 nan 0.000 0.440 186 M N 0.727 120.204 119.600 -0.205 0.000 2.117 186 M HA -0.131 4.486 4.480 0.229 0.000 0.262 186 M C 1.343 177.581 176.300 -0.102 0.000 1.065 186 M CA 1.375 56.577 55.300 -0.163 0.000 1.114 186 M CB -0.340 32.195 32.600 -0.108 0.000 1.361 186 M HN 0.032 nan 8.290 nan 0.000 0.408 187 N N 0.301 118.952 118.700 -0.081 0.000 2.520 187 N HA -0.079 4.799 4.740 0.229 0.000 0.185 187 N C 1.568 177.045 175.510 -0.055 0.000 1.068 187 N CA 1.465 54.480 53.050 -0.059 0.000 0.911 187 N CB -0.325 38.134 38.487 -0.046 0.000 0.961 187 N HN 0.407 nan 8.380 nan 0.000 0.446 188 S N -0.540 115.120 115.700 -0.065 0.000 2.548 188 S HA 0.160 4.767 4.470 0.229 0.000 0.215 188 S C 0.696 175.264 174.600 -0.053 0.000 0.976 188 S CA -0.385 57.782 58.200 -0.055 0.000 0.908 188 S CB -0.083 63.083 63.200 -0.057 0.000 0.781 188 S HN 0.095 nan 8.310 nan 0.000 0.519 189 L N 2.548 123.734 121.223 -0.061 0.000 2.410 189 L HA 0.289 4.766 4.340 0.229 0.000 0.273 189 L C 0.188 177.039 176.870 -0.031 0.000 1.144 189 L CA 0.075 54.885 54.840 -0.050 0.000 0.863 189 L CB 0.527 42.553 42.059 -0.055 0.000 1.140 189 L HN 0.299 nan 8.230 nan 0.000 0.463 190 E N 6.112 126.300 120.200 -0.021 0.000 2.130 190 E HA 0.444 4.931 4.350 0.229 0.000 0.284 190 E C -0.578 176.018 176.600 -0.006 0.000 1.018 190 E CA -0.290 56.102 56.400 -0.014 0.000 0.817 190 E CB 1.259 30.952 29.700 -0.012 0.000 1.078 190 E HN 0.465 nan 8.360 nan 0.000 0.396 191 M N -0.210 119.387 119.600 -0.005 0.000 2.531 191 M HA 0.418 5.035 4.480 0.229 0.000 0.286 191 M C -0.200 176.099 176.300 -0.001 0.000 1.232 191 M CA -1.147 54.153 55.300 0.001 0.000 0.877 191 M CB 1.713 34.315 32.600 0.004 0.000 1.726 191 M HN 0.249 nan 8.290 nan 0.000 0.463 192 T N -1.535 113.020 114.554 0.003 0.000 2.900 192 T HA 0.314 4.801 4.350 0.229 0.000 0.307 192 T C -2.127 172.574 174.700 0.001 0.000 1.065 192 T CA -0.955 61.146 62.100 0.002 0.000 1.105 192 T CB 0.258 69.128 68.868 0.004 0.000 0.979 192 T HN 0.559 nan 8.240 nan 0.000 0.544 193 P HA -0.126 nan 4.420 nan 0.000 0.217 193 P C 1.633 178.932 177.300 -0.000 0.000 1.151 193 P CA 1.631 64.729 63.100 -0.002 0.000 0.849 193 P CB -0.253 31.445 31.700 -0.003 0.000 0.787 194 A N -0.763 122.058 122.820 0.003 0.000 1.858 194 A HA -0.166 4.291 4.320 0.229 0.000 0.216 194 A C 2.311 179.900 177.584 0.008 0.000 1.190 194 A CA 1.962 54.002 52.037 0.005 0.000 0.617 194 A CB -1.666 17.338 19.000 0.006 0.000 0.827 194 A HN 0.028 nan 8.150 nan 0.000 0.443 195 V N 0.242 120.162 119.914 0.010 0.000 2.332 195 V HA -0.283 3.975 4.120 0.229 0.000 0.248 195 V C 2.633 178.734 176.094 0.013 0.000 1.055 195 V CA 2.308 64.618 62.300 0.016 0.000 1.038 195 V CB -0.920 30.914 31.823 0.018 0.000 0.651 195 V HN 0.656 nan 8.190 nan 0.000 0.450 196 R N -0.202 120.301 120.500 0.005 0.000 2.103 196 R HA -0.240 4.237 4.340 0.229 0.000 0.242 196 R C 2.413 178.711 176.300 -0.003 0.000 1.142 196 R CA 2.057 58.155 56.100 -0.003 0.000 0.960 196 R CB -0.228 30.067 30.300 -0.009 0.000 0.858 196 R HN 0.617 nan 8.270 nan 0.000 0.439 197 Q N -0.394 119.406 119.800 0.000 0.000 2.084 197 Q HA -0.155 4.323 4.340 0.229 0.000 0.202 197 Q C 2.234 178.238 176.000 0.006 0.000 0.978 197 Q CA 1.486 57.289 55.803 0.001 0.000 0.844 197 Q CB -0.038 28.701 28.738 0.002 0.000 0.898 197 Q HN 0.377 nan 8.270 nan 0.000 0.426 198 R N -0.151 120.357 120.500 0.013 0.000 2.115 198 R HA -0.081 4.396 4.340 0.229 0.000 0.230 198 R C 2.296 178.610 176.300 0.025 0.000 1.111 198 R CA 0.990 57.103 56.100 0.021 0.000 0.976 198 R CB -0.224 30.092 30.300 0.027 0.000 0.870 198 R HN 0.102 nan 8.270 nan 0.000 0.445 199 V N 1.476 121.404 119.914 0.022 0.000 2.358 199 V HA -0.235 4.022 4.120 0.229 0.000 0.246 199 V C 2.308 178.408 176.094 0.010 0.000 1.047 199 V CA 1.414 63.729 62.300 0.025 0.000 1.035 199 V CB -0.344 31.490 31.823 0.018 0.000 0.658 199 V HN 0.227 nan 8.190 nan 0.000 0.452 200 I N -0.040 120.530 120.570 -0.001 0.000 2.179 200 I HA -0.163 4.144 4.170 0.229 0.000 0.242 200 I C 2.601 178.727 176.117 0.015 0.000 1.088 200 I CA 1.544 62.842 61.300 -0.003 0.000 1.357 200 I CB -1.255 36.738 38.000 -0.011 0.000 1.051 200 I HN 0.368 nan 8.210 nan 0.000 0.409 201 E N 0.423 120.631 120.200 0.013 0.000 2.150 201 E HA -0.231 4.256 4.350 0.229 0.000 0.193 201 E C 2.036 178.646 176.600 0.018 0.000 0.985 201 E CA 0.856 57.265 56.400 0.017 0.000 0.814 201 E CB -0.159 29.549 29.700 0.014 0.000 0.752 201 E HN 0.421 nan 8.360 nan 0.000 0.466 202 E N 0.953 121.161 120.200 0.012 0.000 2.150 202 E HA -0.068 4.419 4.350 0.229 0.000 0.193 202 E C 1.826 178.378 176.600 -0.079 0.000 0.985 202 E CA 1.162 57.551 56.400 -0.018 0.000 0.814 202 E CB -0.211 29.489 29.700 0.001 0.000 0.752 202 E HN 0.190 nan 8.360 nan 0.000 0.466 203 A N 0.731 123.554 122.820 0.005 0.000 1.902 203 A HA -0.193 4.265 4.320 0.229 0.000 0.217 203 A C 2.029 179.751 177.584 0.229 0.000 1.181 203 A CA 1.701 53.808 52.037 0.117 0.000 0.623 203 A CB -0.370 18.763 19.000 0.221 0.000 0.818 203 A HN 0.186 nan 8.150 nan 0.000 0.443 204 K N -0.901 119.588 120.400 0.148 0.000 2.097 204 K HA -0.081 4.376 4.320 0.229 0.000 0.205 204 K C 2.042 178.709 176.600 0.112 0.000 1.050 204 K CA 1.652 58.022 56.287 0.139 0.000 0.938 204 K CB -0.356 32.171 32.500 0.045 0.000 0.718 204 K HN 0.450 nan 8.250 nan 0.000 0.442 205 T N 1.116 115.691 114.554 0.036 0.000 2.788 205 T HA -0.138 4.349 4.350 0.229 0.000 0.268 205 T C 1.969 176.628 174.700 -0.068 0.000 1.044 205 T CA 1.311 63.405 62.100 -0.010 0.000 1.139 205 T CB -0.216 68.650 68.868 -0.004 0.000 0.867 205 T HN 0.323 nan 8.240 nan 0.000 0.454 206 A N 0.903 123.655 122.820 -0.114 0.000 1.883 206 A HA -0.036 4.421 4.320 0.229 0.000 0.217 206 A C 1.971 179.396 177.584 -0.266 0.000 1.186 206 A CA 1.403 53.299 52.037 -0.235 0.000 0.624 206 A CB -1.050 17.765 19.000 -0.309 0.000 0.822 206 A HN 0.472 nan 8.150 nan 0.000 0.444 207 F N 0.055 119.923 119.950 -0.137 0.000 2.134 207 F HA -0.122 4.538 4.527 0.221 0.000 0.299 207 F C 2.144 177.843 175.800 -0.168 0.000 1.097 207 F CA 1.401 59.331 58.000 -0.117 0.000 1.264 207 F CB -0.355 38.624 39.000 -0.035 0.000 1.001 207 F HN 0.099 nan 8.300 nan 0.000 0.479 208 L N -0.648 120.592 121.223 0.028 0.000 2.083 208 L HA -0.228 4.250 4.340 0.229 0.000 0.209 208 L C 2.311 179.077 176.870 -0.174 0.000 1.083 208 L CA 1.025 55.835 54.840 -0.050 0.000 0.752 208 L CB -0.716 41.324 42.059 -0.033 0.000 0.899 208 L HN 0.201 nan 8.230 nan 0.000 0.433 209 L N -0.483 120.556 121.223 -0.307 0.000 2.093 209 L HA -0.189 4.288 4.340 0.229 0.000 0.208 209 L C 2.400 178.966 176.870 -0.507 0.000 1.085 209 L CA 1.015 55.571 54.840 -0.472 0.000 0.755 209 L CB -0.549 40.996 42.059 -0.856 0.000 0.904 209 L HN 0.379 nan 8.230 nan 0.000 0.435 210 N N 0.278 118.653 118.700 -0.541 0.000 2.142 210 N HA -0.115 4.762 4.740 0.229 0.000 0.186 210 N C 1.962 176.955 175.510 -0.862 0.000 1.023 210 N CA 1.337 54.006 53.050 -0.635 0.000 0.852 210 N CB -0.021 38.138 38.487 -0.548 0.000 0.998 210 N HN 0.316 nan 8.380 nan 0.000 0.424 211 I N 2.105 122.414 120.570 -0.435 0.000 2.226 211 I HA -0.308 3.999 4.170 0.229 0.000 0.245 211 I C 2.718 178.761 176.117 -0.123 0.000 1.100 211 I CA 1.127 62.322 61.300 -0.175 0.000 1.374 211 I CB -0.322 37.683 38.000 0.009 0.000 1.057 211 I HN 0.251 nan 8.210 nan 0.000 0.413 212 Q N 0.721 120.432 119.800 -0.149 0.000 2.167 212 Q HA -0.227 4.251 4.340 0.229 0.000 0.202 212 Q C 2.265 178.205 176.000 -0.100 0.000 0.970 212 Q CA 1.359 57.107 55.803 -0.090 0.000 0.855 212 Q CB -0.563 28.119 28.738 -0.092 0.000 0.911 212 Q HN 0.443 nan 8.270 nan 0.000 0.438 213 L N 0.479 121.584 121.223 -0.197 0.000 2.027 213 L HA -0.079 4.398 4.340 0.229 0.000 0.206 213 L C 1.984 178.809 176.870 -0.075 0.000 1.074 213 L CA 1.616 56.360 54.840 -0.159 0.000 0.745 213 L CB -0.591 41.342 42.059 -0.210 0.000 0.898 213 L HN 0.081 nan 8.230 nan 0.000 0.433 214 F N 0.705 120.607 119.950 -0.079 0.000 2.161 214 F HA -0.176 4.490 4.527 0.232 0.000 0.300 214 F C 2.500 178.263 175.800 -0.061 0.000 1.089 214 F CA 1.427 59.360 58.000 -0.110 0.000 1.282 214 F CB -1.185 37.842 39.000 0.046 0.000 1.010 214 F HN 0.276 nan 8.300 nan 0.000 0.485 215 E N -0.207 120.093 120.200 0.166 0.000 2.106 215 E HA -0.219 4.268 4.350 0.229 0.000 0.192 215 E C 2.145 178.779 176.600 0.056 0.000 0.984 215 E CA 1.145 57.609 56.400 0.108 0.000 0.806 215 E CB -0.306 29.438 29.700 0.073 0.000 0.750 215 E HN 0.501 nan 8.360 nan 0.000 0.458 216 E N 1.090 121.302 120.200 0.020 0.000 2.072 216 E HA -0.172 4.315 4.350 0.229 0.000 0.191 216 E C 2.178 178.776 176.600 -0.003 0.000 0.985 216 E CA 0.610 57.012 56.400 0.005 0.000 0.801 216 E CB 0.050 29.740 29.700 -0.016 0.000 0.750 216 E HN 0.218 nan 8.360 nan 0.000 0.452 217 L N 0.595 121.784 121.223 -0.057 0.000 2.046 217 L HA -0.204 4.273 4.340 0.229 0.000 0.208 217 L C 2.831 179.687 176.870 -0.024 0.000 1.077 217 L CA 1.245 56.014 54.840 -0.118 0.000 0.747 217 L CB -0.536 41.279 42.059 -0.408 0.000 0.896 217 L HN 0.213 nan 8.230 nan 0.000 0.432 218 Q N 0.413 120.237 119.800 0.040 0.000 2.084 218 Q HA -0.245 4.232 4.340 0.229 0.000 0.202 218 Q C 2.151 178.191 176.000 0.067 0.000 0.978 218 Q CA 1.638 57.535 55.803 0.156 0.000 0.844 218 Q CB -0.166 28.687 28.738 0.192 0.000 0.898 218 Q HN 0.282 nan 8.270 nan 0.000 0.426 219 E N 0.007 120.229 120.200 0.037 0.000 2.077 219 E HA -0.162 4.325 4.350 0.229 0.000 0.193 219 E C 1.944 178.542 176.600 -0.004 0.000 0.989 219 E CA 1.205 57.602 56.400 -0.006 0.000 0.800 219 E CB -0.257 29.464 29.700 0.034 0.000 0.746 219 E HN 0.503 nan 8.360 nan 0.000 0.452 220 L N 0.223 121.494 121.223 0.080 0.000 2.131 220 L HA -0.151 4.326 4.340 0.229 0.000 0.210 220 L C 2.510 179.478 176.870 0.163 0.000 1.092 220 L CA 0.701 55.637 54.840 0.161 0.000 0.759 220 L CB -0.241 41.884 42.059 0.110 0.000 0.903 220 L HN 0.118 nan 8.230 nan 0.000 0.435 221 L N -0.874 120.405 121.223 0.094 0.000 2.509 221 L HA -0.010 4.467 4.340 0.229 0.000 0.222 221 L C 1.553 178.446 176.870 0.038 0.000 1.123 221 L CA 0.543 55.439 54.840 0.094 0.000 0.856 221 L CB -0.317 41.822 42.059 0.133 0.000 0.985 221 L HN 0.291 nan 8.230 nan 0.000 0.456 222 T N -3.828 110.684 114.554 -0.071 0.000 3.260 222 T HA 0.224 4.712 4.350 0.229 0.000 0.254 222 T C 0.416 174.973 174.700 -0.238 0.000 0.951 222 T CA -0.469 61.554 62.100 -0.129 0.000 0.918 222 T CB -0.389 68.402 68.868 -0.127 0.000 1.098 222 T HN 0.079 nan 8.240 nan 0.000 0.563 223 H N 0.000 119.092 119.070 0.037 0.000 2.539 223 H HA 0.000 4.693 4.556 0.228 0.000 0.296 223 H CA 0.000 56.066 56.048 0.030 0.000 1.023 223 H CB 0.000 29.779 29.762 0.029 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496