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 1p91_1_B DATA FIRST_RESID 2 DATA SEQUENCE SFSCPLCHQP LSREKNSYIC PQRHQFDXAK EGYVNLLPXX XXXXXXXXDS DATA SEQUENCE AEXXQARRAF LDAGHYQPLR DAIVAQLRER LDDKATAVLD IGCGEGYYTH DATA SEQUENCE AFADALPEIT TFGLDVSKVA IKAAAKRYPQ VTFCVASSHR LPFSDTSXDA DATA SEQUENCE IIRIYAPCKA EELARVVKPG GWVITATPGP RHLXELKGLI YNEVHLHAPH DATA SEQUENCE AEQLEGFTLQ QSAELCYPXR LRGDEAVALL QXTPFAWRAK PEVWQTLAAK DATA SEQUENCE EVFDCQTDFN IHLWQRSY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.273 58.200 0.122 0.000 1.107 2 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 3 F N 2.517 122.361 119.950 -0.177 0.000 2.640 3 F HA 0.510 5.039 4.527 0.003 0.000 0.329 3 F C 1.211 176.870 175.800 -0.235 0.000 1.224 3 F CA 0.750 58.491 58.000 -0.431 0.000 1.373 3 F CB 0.655 39.331 39.000 -0.540 0.000 1.129 3 F HN 0.142 nan 8.300 nan 0.000 0.610 4 S N 0.277 115.929 115.700 -0.081 0.000 2.677 4 S HA 0.268 4.742 4.470 0.005 0.000 0.283 4 S C -0.949 173.628 174.600 -0.040 0.000 1.159 4 S CA -0.917 57.264 58.200 -0.032 0.000 1.001 4 S CB 0.560 63.728 63.200 -0.054 0.000 1.032 4 S HN 0.815 nan 8.310 nan 0.000 0.487 5 C N 7.543 126.883 119.300 0.068 0.000 2.067 5 C HA 0.103 4.566 4.460 0.005 0.000 0.408 5 C C -1.343 173.695 174.990 0.080 0.000 1.539 5 C CA -0.572 58.537 59.018 0.151 0.000 1.434 5 C CB -0.291 27.619 27.740 0.283 0.000 2.621 5 C HN 0.690 nan 8.230 nan 0.000 0.610 6 P HA -0.015 nan 4.420 nan 0.000 0.236 6 P C 0.778 178.151 177.300 0.122 0.000 1.172 6 P CA 1.211 64.265 63.100 -0.077 0.000 0.759 6 P CB 0.104 31.618 31.700 -0.311 0.000 0.843 7 L N -1.592 119.766 121.223 0.225 0.000 2.919 7 L HA 0.090 4.434 4.340 0.005 0.000 0.169 7 L C 2.038 179.083 176.870 0.293 0.000 1.228 7 L CA 0.520 55.452 54.840 0.154 0.000 0.862 7 L CB -0.810 41.043 42.059 -0.343 0.000 1.313 7 L HN -0.004 nan 8.230 nan 0.000 0.526 8 C N -2.168 117.356 119.300 0.373 0.000 2.697 8 C HA 0.256 4.719 4.460 0.005 0.000 0.267 8 C C 1.034 176.192 174.990 0.280 0.000 1.278 8 C CA -0.347 58.836 59.018 0.275 0.000 1.708 8 C CB -1.838 26.050 27.740 0.247 0.000 1.860 8 C HN 0.670 nan 8.230 nan 0.000 0.589 9 H N -0.301 118.835 119.070 0.110 0.000 2.861 9 H HA -0.142 4.419 4.556 0.009 0.000 0.289 9 H C 0.002 175.374 175.328 0.073 0.000 1.176 9 H CA 0.860 56.953 56.048 0.074 0.000 1.146 9 H CB -1.054 28.742 29.762 0.056 0.000 1.330 9 H HN 0.684 nan 8.280 nan 0.000 0.379 10 Q N 0.445 120.364 119.800 0.199 0.000 2.252 10 Q HA 0.340 4.683 4.340 0.005 0.000 0.256 10 Q C -1.918 174.156 176.000 0.123 0.000 1.020 10 Q CA -1.682 54.205 55.803 0.141 0.000 0.913 10 Q CB 1.399 30.213 28.738 0.128 0.000 1.286 10 Q HN 0.155 nan 8.270 nan 0.000 0.480 11 P HA 0.045 nan 4.420 nan 0.000 0.272 11 P C -0.699 176.682 177.300 0.136 0.000 1.243 11 P CA 0.214 63.380 63.100 0.109 0.000 0.803 11 P CB 0.609 32.367 31.700 0.097 0.000 0.974 12 L N 0.491 121.811 121.223 0.161 0.000 2.409 12 L HA 0.240 4.583 4.340 0.005 0.000 0.272 12 L C 0.283 177.293 176.870 0.233 0.000 0.980 12 L CA -0.672 54.288 54.840 0.201 0.000 0.826 12 L CB 1.954 44.124 42.059 0.186 0.000 1.268 12 L HN 0.363 nan 8.230 nan 0.000 0.407 13 S N 2.401 118.217 115.700 0.192 0.000 2.448 13 S HA 0.323 4.796 4.470 0.005 0.000 0.279 13 S C -0.105 174.566 174.600 0.117 0.000 1.195 13 S CA -0.706 57.578 58.200 0.140 0.000 1.051 13 S CB 0.791 64.038 63.200 0.079 0.000 0.948 13 S HN 0.636 nan 8.310 nan 0.000 0.493 14 R N 2.762 123.323 120.500 0.102 0.000 2.419 14 R HA 0.184 4.527 4.340 0.005 0.000 0.305 14 R C -0.662 175.534 176.300 -0.173 0.000 1.242 14 R CA 0.004 56.026 56.100 -0.131 0.000 1.105 14 R CB -0.037 30.307 30.300 0.075 0.000 1.116 14 R HN 0.740 nan 8.270 nan 0.000 0.523 15 E N 4.560 124.618 120.200 -0.236 0.000 2.183 15 E HA 0.064 4.417 4.350 0.005 0.000 0.250 15 E C -0.349 176.146 176.600 -0.174 0.000 0.901 15 E CA -0.613 55.696 56.400 -0.151 0.000 0.741 15 E CB 1.259 30.906 29.700 -0.089 0.000 1.182 15 E HN 0.618 nan 8.360 nan 0.000 0.425 16 K N 3.420 123.728 120.400 -0.153 0.000 11.019 16 K HA -0.304 4.019 4.320 0.005 0.000 0.526 16 K C -0.168 176.330 176.600 -0.170 0.000 0.390 16 K CA 2.605 58.814 56.287 -0.129 0.000 1.933 16 K CB -1.340 31.104 32.500 -0.093 0.000 0.774 16 K HN 0.742 nan 8.250 nan 0.000 1.230 17 N N 0.474 119.058 118.700 -0.193 0.000 2.547 17 N HA 0.297 5.040 4.740 0.005 0.000 0.285 17 N C -1.001 174.372 175.510 -0.229 0.000 1.600 17 N CA -0.051 52.882 53.050 -0.195 0.000 0.872 17 N CB 0.974 39.392 38.487 -0.116 0.000 1.412 17 N HN 0.306 nan 8.380 nan 0.000 0.489 18 S N -0.776 114.692 115.700 -0.388 0.000 2.643 18 S HA 0.421 4.894 4.470 0.005 0.000 0.266 18 S C -1.873 172.412 174.600 -0.524 0.000 1.130 18 S CA -0.800 57.221 58.200 -0.299 0.000 0.817 18 S CB 0.676 63.813 63.200 -0.104 0.000 1.107 18 S HN 0.233 nan 8.310 nan 0.000 0.471 19 Y N -0.280 120.005 120.300 -0.025 0.000 2.492 19 Y HA 0.856 5.409 4.550 0.005 0.000 0.346 19 Y C -0.217 175.731 175.900 0.082 0.000 0.997 19 Y CA -0.891 57.203 58.100 -0.011 0.000 1.025 19 Y CB 1.499 39.890 38.460 -0.115 0.000 1.263 19 Y HN 0.698 nan 8.280 nan 0.000 0.454 20 I N 1.563 122.262 120.570 0.214 0.000 3.066 20 I HA 0.518 4.691 4.170 0.005 0.000 0.307 20 I C -0.935 175.268 176.117 0.143 0.000 1.366 20 I CA -0.839 60.561 61.300 0.166 0.000 0.972 20 I CB 2.254 40.293 38.000 0.065 0.000 1.307 20 I HN 0.845 nan 8.210 nan 0.000 0.470 21 C N 0.432 119.808 119.300 0.127 0.000 2.967 21 C HA 0.683 5.146 4.460 0.005 0.000 0.372 21 C C -2.476 172.533 174.990 0.032 0.000 1.455 21 C CA -2.147 56.929 59.018 0.096 0.000 1.638 21 C CB 1.122 28.942 27.740 0.133 0.000 2.096 21 C HN 0.432 nan 8.230 nan 0.000 0.466 22 P HA 0.296 nan 4.420 nan 0.000 0.235 22 P C -0.298 176.961 177.300 -0.069 0.000 1.765 22 P CA 1.140 64.231 63.100 -0.016 0.000 1.034 22 P CB -0.111 31.589 31.700 -0.001 0.000 1.984 23 Q N 0.171 119.892 119.800 -0.131 0.000 1.842 23 Q HA 0.135 4.478 4.340 0.005 0.000 0.180 23 Q C 0.063 175.842 176.000 -0.369 0.000 0.751 23 Q CA -0.155 55.460 55.803 -0.313 0.000 0.861 23 Q CB 0.370 28.782 28.738 -0.542 0.000 1.223 23 Q HN -0.025 nan 8.270 nan 0.000 0.401 24 R N 0.385 120.774 120.500 -0.184 0.000 3.531 24 R HA -0.189 4.154 4.340 0.005 0.000 0.280 24 R C -1.239 175.012 176.300 -0.082 0.000 1.130 24 R CA 0.821 56.851 56.100 -0.115 0.000 0.757 24 R CB -2.763 27.479 30.300 -0.097 0.000 1.218 24 R HN 0.504 nan 8.270 nan 0.000 0.454 25 H N 0.878 119.875 119.070 -0.122 0.000 2.594 25 H HA 0.185 4.743 4.556 0.002 0.000 0.304 25 H C 0.222 175.277 175.328 -0.455 0.000 1.068 25 H CA -0.575 55.315 56.048 -0.264 0.000 1.308 25 H CB 0.914 30.580 29.762 -0.160 0.000 1.409 25 H HN 0.122 nan 8.280 nan 0.000 0.460 26 Q N 4.183 123.716 119.800 -0.445 0.000 2.337 26 Q HA 0.262 4.606 4.340 0.005 0.000 0.255 26 Q C -1.036 174.554 176.000 -0.683 0.000 0.997 26 Q CA 0.041 55.587 55.803 -0.428 0.000 0.925 26 Q CB 0.863 29.474 28.738 -0.211 0.000 1.212 26 Q HN 0.531 nan 8.270 nan 0.000 0.436 27 F N 2.230 122.210 119.950 0.049 0.000 2.828 27 F HA 0.298 4.826 4.527 0.001 0.000 0.355 27 F C -0.187 175.637 175.800 0.041 0.000 1.200 27 F CA -1.081 56.946 58.000 0.044 0.000 1.062 27 F CB 1.439 40.470 39.000 0.051 0.000 1.351 27 F HN 0.419 nan 8.300 nan 0.000 0.504 31 K N 0.246 120.587 120.400 -0.098 0.000 2.280 31 K HA -0.114 4.209 4.320 0.005 0.000 0.202 31 K C 0.718 177.320 176.600 0.003 0.000 1.047 31 K CA 1.976 58.244 56.287 -0.032 0.000 0.942 31 K CB -0.124 32.376 32.500 -0.000 0.000 0.739 31 K HN 0.638 nan 8.250 nan 0.000 0.457 32 E N -0.069 120.154 120.200 0.038 0.000 2.371 32 E HA 0.063 4.416 4.350 0.005 0.000 0.194 32 E C 1.023 177.709 176.600 0.143 0.000 1.012 32 E CA 0.893 57.376 56.400 0.139 0.000 0.860 32 E CB 0.266 30.147 29.700 0.301 0.000 0.811 32 E HN 0.573 nan 8.360 nan 0.000 0.502 33 G N -0.388 108.440 108.800 0.046 0.000 2.184 33 G HA2 -0.251 3.712 3.960 0.005 0.000 0.206 33 G HA3 -0.251 3.712 3.960 0.005 0.000 0.206 33 G C -0.030 174.958 174.900 0.147 0.000 0.995 33 G CA -0.010 45.136 45.100 0.076 0.000 0.651 33 G HN 0.312 nan 8.290 nan 0.000 0.511 34 Y N -0.157 120.242 120.300 0.166 0.000 2.374 34 Y HA 0.811 5.364 4.550 0.004 0.000 0.322 34 Y C 0.079 176.078 175.900 0.165 0.000 1.275 34 Y CA -1.677 56.550 58.100 0.211 0.000 1.307 34 Y CB 1.488 40.078 38.460 0.216 0.000 1.282 34 Y HN 0.253 nan 8.280 nan 0.000 0.509 35 V N 2.695 122.796 119.914 0.311 0.000 2.555 35 V HA 0.306 4.429 4.120 0.005 0.000 0.302 35 V C -1.023 175.220 176.094 0.248 0.000 1.038 35 V CA -0.933 61.458 62.300 0.152 0.000 0.887 35 V CB 1.618 33.464 31.823 0.038 0.000 0.991 35 V HN 0.907 nan 8.190 nan 0.000 0.434 36 N N 5.567 124.373 118.700 0.178 0.000 2.469 36 N HA 0.390 5.133 4.740 0.005 0.000 0.253 36 N C -0.344 175.164 175.510 -0.003 0.000 0.970 36 N CA -0.325 52.827 53.050 0.171 0.000 0.940 36 N CB 1.327 39.955 38.487 0.236 0.000 1.128 36 N HN 0.643 nan 8.380 nan 0.000 0.503 37 L N 3.243 124.389 121.223 -0.127 0.000 3.062 37 L HA 0.330 4.673 4.340 0.005 0.000 0.255 37 L C -0.222 176.487 176.870 -0.268 0.000 1.274 37 L CA -0.434 54.134 54.840 -0.454 0.000 1.047 37 L CB 0.171 41.968 42.059 -0.436 0.000 1.402 37 L HN 0.243 nan 8.230 nan 0.000 0.550 38 L N 2.033 123.211 121.223 -0.076 0.000 2.255 38 L HA 0.498 4.841 4.340 0.005 0.000 0.289 38 L C -1.604 175.301 176.870 0.058 0.000 1.046 38 L CA -1.383 53.459 54.840 0.002 0.000 0.816 38 L CB 0.436 42.521 42.059 0.043 0.000 1.197 38 L HN -0.034 nan 8.230 nan 0.000 0.427 51 S N -1.550 114.136 115.700 -0.023 0.000 3.629 51 S HA 0.774 5.247 4.470 0.005 0.000 0.319 51 S C -0.461 174.123 174.600 -0.026 0.000 1.149 51 S CA 0.535 58.720 58.200 -0.025 0.000 1.099 51 S CB 0.809 63.991 63.200 -0.030 0.000 1.433 51 S HN 0.530 nan 8.310 nan 0.000 0.736 52 A N 0.308 123.112 122.820 -0.027 0.000 2.055 52 A HA 0.442 4.766 4.320 0.005 0.000 0.205 52 A C 0.753 178.322 177.584 -0.026 0.000 1.235 52 A CA 0.116 52.137 52.037 -0.027 0.000 0.822 52 A CB -0.490 18.495 19.000 -0.025 0.000 0.903 52 A HN 0.626 nan 8.150 nan 0.000 0.473 57 A N 1.480 124.298 122.820 -0.002 0.000 1.972 57 A HA -0.168 4.155 4.320 0.005 0.000 0.219 57 A C 1.804 179.407 177.584 0.031 0.000 1.169 57 A CA 1.788 53.833 52.037 0.013 0.000 0.635 57 A CB -0.424 18.578 19.000 0.002 0.000 0.810 57 A HN 0.301 nan 8.150 nan 0.000 0.446 58 R N -0.573 119.935 120.500 0.012 0.000 2.062 58 R HA -0.079 4.264 4.340 0.005 0.000 0.231 58 R C 2.405 178.719 176.300 0.023 0.000 1.136 58 R CA 1.452 57.562 56.100 0.017 0.000 0.948 58 R CB -0.339 29.959 30.300 -0.002 0.000 0.845 58 R HN 0.474 nan 8.270 nan 0.000 0.430 59 R N 0.054 120.550 120.500 -0.006 0.000 2.120 59 R HA -0.104 4.239 4.340 0.005 0.000 0.234 59 R C 2.117 178.379 176.300 -0.062 0.000 1.123 59 R CA 1.360 57.437 56.100 -0.038 0.000 0.975 59 R CB -0.243 30.053 30.300 -0.006 0.000 0.866 59 R HN 0.360 nan 8.270 nan 0.000 0.446 60 A N 0.533 123.342 122.820 -0.017 0.000 1.865 60 A HA -0.223 4.100 4.320 0.005 0.000 0.217 60 A C 1.957 179.513 177.584 -0.047 0.000 1.191 60 A CA 1.433 53.458 52.037 -0.020 0.000 0.623 60 A CB -0.847 18.166 19.000 0.020 0.000 0.826 60 A HN 0.501 nan 8.150 nan 0.000 0.444 61 F N 0.388 120.264 119.950 -0.123 0.000 2.102 61 F HA -0.132 4.398 4.527 0.005 0.000 0.298 61 F C 1.953 177.589 175.800 -0.273 0.000 1.105 61 F CA 1.774 59.696 58.000 -0.130 0.000 1.239 61 F CB -0.249 38.682 39.000 -0.115 0.000 0.991 61 F HN 0.138 nan 8.300 nan 0.000 0.474 62 L N -0.121 120.903 121.223 -0.332 0.000 2.083 62 L HA -0.218 4.125 4.340 0.005 0.000 0.209 62 L C 2.070 178.387 176.870 -0.922 0.000 1.083 62 L CA 1.461 55.828 54.840 -0.788 0.000 0.752 62 L CB -0.703 40.782 42.059 -0.957 0.000 0.899 62 L HN 0.137 nan 8.230 nan 0.000 0.433 63 D N 0.034 120.119 120.400 -0.524 0.000 2.224 63 D HA -0.080 4.563 4.640 0.005 0.000 0.205 63 D C 2.051 178.175 176.300 -0.293 0.000 0.965 63 D CA 1.107 54.945 54.000 -0.270 0.000 0.852 63 D CB 0.208 40.949 40.800 -0.098 0.000 0.947 63 D HN 0.276 nan 8.370 nan 0.000 0.494 64 A N 0.465 123.018 122.820 -0.445 0.000 2.272 64 A HA 0.129 4.452 4.320 0.005 0.000 0.213 64 A C 1.745 178.902 177.584 -0.712 0.000 1.183 64 A CA 1.302 53.016 52.037 -0.539 0.000 0.719 64 A CB -0.666 17.951 19.000 -0.639 0.000 0.771 64 A HN 0.281 nan 8.150 nan 0.000 0.484 65 G N -1.503 106.964 108.800 -0.555 0.000 2.198 65 G HA2 -0.283 3.680 3.960 0.005 0.000 0.260 65 G HA3 -0.283 3.680 3.960 0.005 0.000 0.260 65 G C 0.442 175.191 174.900 -0.252 0.000 1.025 65 G CA 0.563 45.478 45.100 -0.308 0.000 0.769 65 G HN 0.723 nan 8.290 nan 0.000 0.507 66 H N -1.482 117.479 119.070 -0.182 0.000 2.551 66 H HA 0.152 4.711 4.556 0.005 0.000 0.266 66 H C 1.402 177.113 175.328 0.638 0.000 0.964 66 H CA 0.747 56.835 56.048 0.067 0.000 1.180 66 H CB 0.266 29.904 29.762 -0.207 0.000 1.408 66 H HN 0.727 nan 8.280 nan 0.000 0.563 67 Y N 0.391 120.851 120.300 0.267 0.000 2.612 67 Y HA 0.022 4.575 4.550 0.005 0.000 0.250 67 Y C 2.151 178.296 175.900 0.407 0.000 1.175 67 Y CA -0.424 57.968 58.100 0.487 0.000 1.205 67 Y CB 0.913 39.684 38.460 0.518 0.000 1.201 67 Y HN 0.096 nan 8.280 nan 0.000 0.532 68 Q N 1.906 121.954 119.800 0.413 0.000 2.045 68 Q HA -0.170 4.173 4.340 0.005 0.000 0.206 68 Q C -1.061 175.070 176.000 0.219 0.000 0.991 68 Q CA 2.375 58.335 55.803 0.262 0.000 0.851 68 Q CB -0.885 27.934 28.738 0.135 0.000 0.911 68 Q HN 0.199 nan 8.270 nan 0.000 0.418 69 P HA -0.226 nan 4.420 nan 0.000 0.217 69 P C 1.267 178.700 177.300 0.221 0.000 1.162 69 P CA 1.301 64.486 63.100 0.142 0.000 0.901 69 P CB -0.202 31.516 31.700 0.030 0.000 0.793 70 L N -0.584 120.815 121.223 0.293 0.000 2.013 70 L HA -0.194 4.149 4.340 0.005 0.000 0.212 70 L C 2.569 179.530 176.870 0.152 0.000 1.073 70 L CA 1.950 56.837 54.840 0.078 0.000 0.753 70 L CB -0.860 40.990 42.059 -0.349 0.000 0.890 70 L HN -0.205 nan 8.230 nan 0.000 0.432 71 R N -0.849 119.848 120.500 0.328 0.000 2.096 71 R HA -0.173 4.170 4.340 0.005 0.000 0.235 71 R C 1.937 178.355 176.300 0.197 0.000 1.127 71 R CA 1.681 57.998 56.100 0.361 0.000 0.968 71 R CB -0.275 30.151 30.300 0.209 0.000 0.861 71 R HN 0.443 nan 8.270 nan 0.000 0.440 72 D N 0.150 120.625 120.400 0.125 0.000 2.092 72 D HA -0.164 4.479 4.640 0.005 0.000 0.193 72 D C 1.709 178.038 176.300 0.048 0.000 0.994 72 D CA 1.752 55.793 54.000 0.068 0.000 0.828 72 D CB -0.324 40.506 40.800 0.050 0.000 0.963 72 D HN 0.354 nan 8.370 nan 0.000 0.450 73 A N 0.531 123.383 122.820 0.054 0.000 1.902 73 A HA -0.137 4.186 4.320 0.005 0.000 0.217 73 A C 2.412 179.981 177.584 -0.025 0.000 1.181 73 A CA 1.031 53.080 52.037 0.019 0.000 0.623 73 A CB -0.766 18.258 19.000 0.040 0.000 0.818 73 A HN 0.233 nan 8.150 nan 0.000 0.443 74 I N -0.278 120.279 120.570 -0.022 0.000 2.286 74 I HA -0.218 3.955 4.170 0.005 0.000 0.248 74 I C 2.284 178.284 176.117 -0.195 0.000 1.115 74 I CA 1.039 62.268 61.300 -0.118 0.000 1.392 74 I CB -0.378 37.554 38.000 -0.114 0.000 1.065 74 I HN 0.147 nan 8.210 nan 0.000 0.418 75 V N 1.171 121.040 119.914 -0.075 0.000 2.343 75 V HA -0.318 3.805 4.120 0.005 0.000 0.247 75 V C 2.774 178.799 176.094 -0.116 0.000 1.051 75 V CA 1.967 64.216 62.300 -0.084 0.000 1.036 75 V CB -1.104 30.743 31.823 0.040 0.000 0.654 75 V HN 0.503 nan 8.190 nan 0.000 0.451 76 A N -0.535 122.235 122.820 -0.084 0.000 1.849 76 A HA -0.303 4.020 4.320 0.005 0.000 0.217 76 A C 2.177 179.675 177.584 -0.143 0.000 1.202 76 A CA 2.050 54.032 52.037 -0.090 0.000 0.629 76 A CB -0.698 18.264 19.000 -0.063 0.000 0.834 76 A HN 0.529 nan 8.150 nan 0.000 0.447 77 Q N -0.303 119.399 119.800 -0.164 0.000 2.082 77 Q HA -0.246 4.097 4.340 0.005 0.000 0.211 77 Q C 2.263 178.086 176.000 -0.296 0.000 1.002 77 Q CA 1.931 57.600 55.803 -0.224 0.000 0.868 77 Q CB -0.763 27.848 28.738 -0.212 0.000 0.931 77 Q HN 0.740 nan 8.270 nan 0.000 0.414 78 L N -0.022 121.027 121.223 -0.290 0.000 1.970 78 L HA -0.215 4.129 4.340 0.005 0.000 0.212 78 L C 2.737 179.467 176.870 -0.234 0.000 1.071 78 L CA 1.409 56.071 54.840 -0.296 0.000 0.751 78 L CB -0.506 41.368 42.059 -0.308 0.000 0.889 78 L HN 0.234 nan 8.230 nan 0.000 0.432 79 R N -0.202 120.195 120.500 -0.171 0.000 2.139 79 R HA -0.247 4.096 4.340 0.005 0.000 0.243 79 R C 2.192 178.407 176.300 -0.142 0.000 1.145 79 R CA 1.792 57.817 56.100 -0.125 0.000 0.976 79 R CB -0.218 30.030 30.300 -0.086 0.000 0.866 79 R HN 0.418 nan 8.270 nan 0.000 0.449 80 E N -0.264 119.829 120.200 -0.179 0.000 2.158 80 E HA -0.103 4.250 4.350 0.005 0.000 0.191 80 E C 1.863 178.311 176.600 -0.253 0.000 0.982 80 E CA 0.733 57.022 56.400 -0.185 0.000 0.823 80 E CB 0.331 29.923 29.700 -0.180 0.000 0.766 80 E HN 0.108 nan 8.360 nan 0.000 0.468 81 R N -0.291 119.964 120.500 -0.407 0.000 2.123 81 R HA 0.150 4.493 4.340 0.005 0.000 0.209 81 R C 0.557 176.626 176.300 -0.385 0.000 1.078 81 R CA 0.139 55.865 56.100 -0.623 0.000 1.028 81 R CB -0.491 28.962 30.300 -1.412 0.000 0.939 81 R HN 0.098 nan 8.270 nan 0.000 0.463 82 L N 2.760 123.809 121.223 -0.291 0.000 2.439 82 L HA 0.006 4.350 4.340 0.005 0.000 0.269 82 L C 0.888 177.736 176.870 -0.036 0.000 1.179 82 L CA 0.307 55.093 54.840 -0.089 0.000 0.828 82 L CB 0.311 42.330 42.059 -0.068 0.000 1.106 82 L HN 0.202 nan 8.230 nan 0.000 0.467 83 D N -0.174 120.241 120.400 0.025 0.000 2.570 83 D HA 0.129 4.772 4.640 0.005 0.000 0.266 83 D C 0.107 176.421 176.300 0.024 0.000 1.182 83 D CA -0.499 53.517 54.000 0.026 0.000 1.088 83 D CB 0.385 41.218 40.800 0.055 0.000 1.186 83 D HN 0.423 nan 8.370 nan 0.000 0.618 84 D N -0.766 119.650 120.400 0.027 0.000 2.178 84 D HA -0.125 4.518 4.640 0.005 0.000 0.202 84 D C 1.469 177.787 176.300 0.031 0.000 0.974 84 D CA 1.009 55.024 54.000 0.025 0.000 0.841 84 D CB 0.229 41.043 40.800 0.024 0.000 0.953 84 D HN 0.166 nan 8.370 nan 0.000 0.478 85 K N 1.504 121.927 120.400 0.038 0.000 2.459 85 K HA 0.098 4.421 4.320 0.005 0.000 0.193 85 K C 0.181 176.807 176.600 0.043 0.000 1.030 85 K CA -0.093 56.218 56.287 0.040 0.000 1.026 85 K CB -0.163 32.363 32.500 0.042 0.000 0.809 85 K HN -0.046 nan 8.250 nan 0.000 0.504 86 A N -0.102 122.745 122.820 0.045 0.000 2.507 86 A HA 0.199 4.523 4.320 0.005 0.000 0.235 86 A C 1.078 178.691 177.584 0.049 0.000 1.070 86 A CA 0.847 52.913 52.037 0.049 0.000 0.768 86 A CB 0.007 19.033 19.000 0.043 0.000 1.011 86 A HN 0.564 nan 8.150 nan 0.000 0.502 87 T N -2.209 112.378 114.554 0.055 0.000 3.434 87 T HA 0.545 4.898 4.350 0.005 0.000 0.279 87 T C 0.458 175.222 174.700 0.107 0.000 0.955 87 T CA 0.880 63.024 62.100 0.073 0.000 1.048 87 T CB -0.394 68.516 68.868 0.071 0.000 1.186 87 T HN 1.840 nan 8.240 nan 0.000 0.485 88 A N 0.785 123.656 122.820 0.085 0.000 2.380 88 A HA 0.818 5.141 4.320 0.005 0.000 0.315 88 A C -1.164 176.448 177.584 0.048 0.000 1.101 88 A CA -0.746 51.356 52.037 0.108 0.000 0.771 88 A CB 2.018 21.007 19.000 -0.018 0.000 1.287 88 A HN 0.778 nan 8.150 nan 0.000 0.436 89 V N 2.383 122.352 119.914 0.093 0.000 2.757 89 V HA 0.230 4.353 4.120 0.005 0.000 0.262 89 V C -0.853 175.269 176.094 0.046 0.000 0.971 89 V CA -0.262 62.060 62.300 0.037 0.000 0.906 89 V CB 0.778 32.640 31.823 0.066 0.000 1.056 89 V HN 0.920 nan 8.190 nan 0.000 0.489 90 L N 2.657 123.794 121.223 -0.142 0.000 2.371 90 L HA 0.758 5.101 4.340 0.005 0.000 0.272 90 L C -0.232 176.624 176.870 -0.022 0.000 1.124 90 L CA 0.749 55.487 54.840 -0.169 0.000 0.816 90 L CB 1.186 42.889 42.059 -0.592 0.000 1.129 90 L HN 0.653 nan 8.230 nan 0.000 0.448 91 D N 4.509 124.964 120.400 0.091 0.000 2.381 91 D HA 0.301 4.944 4.640 0.005 0.000 0.235 91 D C -0.774 175.589 176.300 0.104 0.000 1.068 91 D CA -0.401 53.686 54.000 0.144 0.000 0.832 91 D CB 0.734 41.690 40.800 0.259 0.000 1.101 91 D HN 0.361 nan 8.370 nan 0.000 0.515 92 I N 2.794 123.396 120.570 0.052 0.000 2.395 92 I HA 0.339 4.513 4.170 0.005 0.000 0.289 92 I C 1.710 177.857 176.117 0.051 0.000 1.023 92 I CA -0.380 60.942 61.300 0.036 0.000 1.350 92 I CB 0.368 38.362 38.000 -0.009 0.000 1.409 92 I HN 0.774 nan 8.210 nan 0.000 0.507 93 G N 4.602 113.433 108.800 0.052 0.000 2.176 93 G HA2 -0.304 3.659 3.960 0.005 0.000 0.252 93 G HA3 -0.304 3.659 3.960 0.005 0.000 0.252 93 G C 1.060 176.001 174.900 0.068 0.000 1.024 93 G CA 0.320 45.449 45.100 0.049 0.000 0.755 93 G HN 1.013 nan 8.290 nan 0.000 0.507 94 C N -0.402 118.952 119.300 0.089 0.000 2.402 94 C HA 0.347 4.810 4.460 0.005 0.000 0.301 94 C C 2.877 177.897 174.990 0.051 0.000 1.455 94 C CA 0.634 59.716 59.018 0.106 0.000 1.787 94 C CB -1.603 26.239 27.740 0.170 0.000 1.726 94 C HN 2.395 nan 8.230 nan 0.000 0.565 95 G N 1.879 110.691 108.800 0.019 0.000 2.698 95 G HA2 -0.402 3.561 3.960 0.005 0.000 0.337 95 G HA3 -0.402 3.561 3.960 0.005 0.000 0.337 95 G C 0.746 175.592 174.900 -0.090 0.000 1.286 95 G CA 1.159 46.252 45.100 -0.012 0.000 1.000 95 G HN 1.080 nan 8.290 nan 0.000 0.547 96 E N 2.692 122.871 120.200 -0.034 0.000 2.370 96 E HA 0.355 4.708 4.350 0.005 0.000 0.194 96 E C 1.485 178.109 176.600 0.040 0.000 1.057 96 E CA 0.941 57.309 56.400 -0.053 0.000 1.011 96 E CB -0.430 29.275 29.700 0.009 0.000 1.132 96 E HN 2.346 nan 8.360 nan 0.000 0.450 97 G N 1.417 110.208 108.800 -0.015 0.000 2.162 97 G HA2 -0.448 3.515 3.960 0.005 0.000 0.260 97 G HA3 -0.448 3.515 3.960 0.005 0.000 0.260 97 G C 0.521 175.327 174.900 -0.158 0.000 0.976 97 G CA 0.377 45.482 45.100 0.008 0.000 0.655 97 G HN 0.428 nan 8.290 nan 0.000 0.533 98 Y N 0.322 120.551 120.300 -0.119 0.000 2.193 98 Y HA -0.137 4.416 4.550 0.005 0.000 0.285 98 Y C 2.319 177.963 175.900 -0.425 0.000 1.166 98 Y CA 2.635 60.602 58.100 -0.222 0.000 1.181 98 Y CB -0.188 38.091 38.460 -0.301 0.000 0.976 98 Y HN 0.458 nan 8.280 nan 0.000 0.520 99 Y N -2.008 117.976 120.300 -0.526 0.000 2.422 99 Y HA 0.008 4.561 4.550 0.006 0.000 0.291 99 Y C 2.502 177.528 175.900 -1.458 0.000 1.144 99 Y CA 0.940 58.483 58.100 -0.928 0.000 1.208 99 Y CB -0.835 37.299 38.460 -0.543 0.000 1.195 99 Y HN -0.145 nan 8.280 nan 0.000 0.535 100 T N 0.838 114.952 114.554 -0.734 0.000 2.592 100 T HA -0.338 4.015 4.350 0.005 0.000 0.267 100 T C 1.785 176.183 174.700 -0.503 0.000 1.060 100 T CA 2.242 64.003 62.100 -0.565 0.000 1.167 100 T CB -0.933 67.957 68.868 0.036 0.000 0.863 100 T HN 0.612 nan 8.240 nan 0.000 0.431 101 H N 2.146 120.936 119.070 -0.467 0.000 2.319 101 H HA -0.040 4.519 4.556 0.005 0.000 0.297 101 H C 2.399 177.546 175.328 -0.301 0.000 1.097 101 H CA 1.691 57.515 56.048 -0.372 0.000 1.285 101 H CB -0.951 28.454 29.762 -0.595 0.000 1.368 101 H HN 0.401 nan 8.280 nan 0.000 0.495 102 A N 1.377 123.435 122.820 -1.271 0.000 1.958 102 A HA -0.152 4.171 4.320 0.005 0.000 0.221 102 A C 2.557 180.023 177.584 -0.196 0.000 1.178 102 A CA 1.717 53.286 52.037 -0.781 0.000 0.642 102 A CB -1.383 17.145 19.000 -0.786 0.000 0.816 102 A HN 0.522 nan 8.150 nan 0.000 0.453 103 F N -0.309 119.509 119.950 -0.220 0.000 2.098 103 F HA -0.063 4.467 4.527 0.005 0.000 0.294 103 F C 2.983 178.733 175.800 -0.084 0.000 1.107 103 F CA 0.304 58.234 58.000 -0.117 0.000 1.234 103 F CB -0.538 38.417 39.000 -0.074 0.000 1.002 103 F HN 0.301 nan 8.300 nan 0.000 0.472 104 A N 0.893 123.784 122.820 0.118 0.000 1.896 104 A HA -0.283 4.041 4.320 0.005 0.000 0.220 104 A C 1.844 179.450 177.584 0.038 0.000 1.206 104 A CA 2.450 54.519 52.037 0.053 0.000 0.647 104 A CB -1.027 17.976 19.000 0.005 0.000 0.828 104 A HN 0.362 nan 8.150 nan 0.000 0.455 105 D N -0.096 120.318 120.400 0.023 0.000 2.095 105 D HA -0.105 4.538 4.640 0.005 0.000 0.192 105 D C 2.323 178.636 176.300 0.022 0.000 0.990 105 D CA 1.702 55.717 54.000 0.025 0.000 0.836 105 D CB -0.972 39.839 40.800 0.019 0.000 0.979 105 D HN 0.444 nan 8.370 nan 0.000 0.447 106 A N 0.983 123.816 122.820 0.020 0.000 1.985 106 A HA -0.199 4.124 4.320 0.005 0.000 0.223 106 A C 1.594 179.184 177.584 0.011 0.000 1.189 106 A CA 1.286 53.332 52.037 0.015 0.000 0.658 106 A CB -0.842 18.173 19.000 0.025 0.000 0.820 106 A HN 0.323 nan 8.150 nan 0.000 0.464 107 L N -0.697 120.540 121.223 0.024 0.000 2.603 107 L HA 0.234 4.577 4.340 0.005 0.000 0.242 107 L C -2.088 174.796 176.870 0.023 0.000 1.169 107 L CA -1.450 53.401 54.840 0.018 0.000 1.029 107 L CB 0.884 42.956 42.059 0.022 0.000 1.361 107 L HN 0.119 nan 8.230 nan 0.000 0.439 108 P HA -0.065 nan 4.420 nan 0.000 0.229 108 P C 0.941 178.252 177.300 0.019 0.000 1.160 108 P CA 0.843 63.953 63.100 0.017 0.000 0.777 108 P CB 0.420 32.129 31.700 0.015 0.000 0.814 109 E N -0.456 119.757 120.200 0.021 0.000 2.276 109 E HA 0.070 4.423 4.350 0.005 0.000 0.193 109 E C 1.166 177.788 176.600 0.036 0.000 0.983 109 E CA 0.216 56.631 56.400 0.026 0.000 0.861 109 E CB -0.424 29.290 29.700 0.023 0.000 0.817 109 E HN 0.360 nan 8.360 nan 0.000 0.485 110 I N -1.277 119.317 120.570 0.040 0.000 2.934 110 I HA 0.337 4.510 4.170 0.005 0.000 0.315 110 I C 0.245 176.402 176.117 0.066 0.000 0.997 110 I CA -0.806 60.531 61.300 0.062 0.000 1.184 110 I CB 0.640 38.678 38.000 0.063 0.000 1.400 110 I HN -0.377 nan 8.210 nan 0.000 0.549 111 T N 1.968 116.590 114.554 0.113 0.000 2.799 111 T HA 0.473 4.827 4.350 0.005 0.000 0.286 111 T C -0.240 174.533 174.700 0.122 0.000 0.973 111 T CA -0.339 61.804 62.100 0.071 0.000 1.035 111 T CB 0.511 69.460 68.868 0.135 0.000 0.932 111 T HN 0.713 nan 8.240 nan 0.000 0.469 112 T N 4.394 118.933 114.554 -0.025 0.000 2.801 112 T HA 0.479 4.832 4.350 0.005 0.000 0.306 112 T C -0.457 174.230 174.700 -0.022 0.000 1.020 112 T CA -0.499 61.639 62.100 0.064 0.000 0.948 112 T CB -0.201 68.689 68.868 0.036 0.000 0.962 112 T HN 0.281 nan 8.240 nan 0.000 0.465 113 F N 1.624 121.579 119.950 0.008 0.000 2.399 113 F HA 0.660 5.192 4.527 0.008 0.000 0.334 113 F C 1.050 176.922 175.800 0.121 0.000 1.097 113 F CA -0.898 57.136 58.000 0.057 0.000 1.076 113 F CB 1.359 40.396 39.000 0.062 0.000 1.162 113 F HN 0.627 nan 8.300 nan 0.000 0.495 114 G N 3.098 112.153 108.800 0.426 0.000 2.609 114 G HA2 0.613 4.576 3.960 0.005 0.000 0.308 114 G HA3 0.613 4.576 3.960 0.005 0.000 0.308 114 G C -2.045 173.164 174.900 0.516 0.000 1.369 114 G CA -0.618 44.801 45.100 0.530 0.000 0.958 114 G HN 0.764 nan 8.290 nan 0.000 0.499 115 L N 1.415 122.834 121.223 0.327 0.000 2.354 115 L HA 0.976 5.319 4.340 0.005 0.000 0.264 115 L C -1.714 175.235 176.870 0.133 0.000 1.008 115 L CA -0.796 54.193 54.840 0.248 0.000 0.819 115 L CB 2.720 44.934 42.059 0.259 0.000 1.339 115 L HN 0.499 nan 8.230 nan 0.000 0.420 116 D N 0.637 121.089 120.400 0.086 0.000 2.694 116 D HA 0.227 4.870 4.640 0.005 0.000 0.260 116 D C -0.358 175.952 176.300 0.018 0.000 1.250 116 D CA -0.040 53.979 54.000 0.032 0.000 0.763 116 D CB 2.216 43.012 40.800 -0.007 0.000 1.311 116 D HN 0.399 nan 8.370 nan 0.000 0.420 117 V N -0.622 119.295 119.914 0.005 0.000 3.342 117 V HA 0.448 4.571 4.120 0.005 0.000 0.322 117 V C 0.294 176.382 176.094 -0.009 0.000 1.370 117 V CA 0.088 62.393 62.300 0.007 0.000 1.170 117 V CB 0.369 32.200 31.823 0.014 0.000 1.101 117 V HN 0.304 nan 8.190 nan 0.000 0.442 118 S N 2.561 118.240 115.700 -0.034 0.000 2.406 118 S HA 0.321 4.794 4.470 0.005 0.000 0.224 118 S C 1.479 176.015 174.600 -0.107 0.000 1.426 118 S CA -0.592 57.575 58.200 -0.055 0.000 1.179 118 S CB 0.579 63.750 63.200 -0.047 0.000 1.042 118 S HN 0.644 nan 8.310 nan 0.000 0.479 119 K N 3.329 123.663 120.400 -0.110 0.000 2.032 119 K HA -0.140 4.183 4.320 0.005 0.000 0.218 119 K C 1.876 178.350 176.600 -0.210 0.000 1.054 119 K CA 2.262 58.433 56.287 -0.193 0.000 0.941 119 K CB -1.745 30.696 32.500 -0.097 0.000 0.720 119 K HN 0.504 nan 8.250 nan 0.000 0.449 120 V N 1.732 121.575 119.914 -0.119 0.000 2.278 120 V HA -0.295 3.828 4.120 0.005 0.000 0.251 120 V C 2.563 178.586 176.094 -0.118 0.000 1.062 120 V CA 3.176 65.418 62.300 -0.096 0.000 1.038 120 V CB -0.976 30.813 31.823 -0.057 0.000 0.646 120 V HN 0.582 nan 8.190 nan 0.000 0.447 121 A N -0.089 122.660 122.820 -0.118 0.000 1.855 121 A HA -0.056 4.267 4.320 0.005 0.000 0.215 121 A C 2.198 179.660 177.584 -0.203 0.000 1.191 121 A CA 1.804 53.767 52.037 -0.123 0.000 0.613 121 A CB -0.596 18.350 19.000 -0.090 0.000 0.829 121 A HN 0.512 nan 8.150 nan 0.000 0.442 122 I N 0.353 120.765 120.570 -0.264 0.000 2.091 122 I HA -0.290 3.883 4.170 0.005 0.000 0.239 122 I C 2.475 178.352 176.117 -0.400 0.000 1.061 122 I CA 2.235 63.305 61.300 -0.384 0.000 1.317 122 I CB -1.149 36.626 38.000 -0.374 0.000 1.031 122 I HN 0.492 nan 8.210 nan 0.000 0.401 123 K N 1.056 121.183 120.400 -0.456 0.000 2.059 123 K HA -0.262 4.061 4.320 0.005 0.000 0.212 123 K C 2.164 178.708 176.600 -0.094 0.000 1.050 123 K CA 2.143 58.258 56.287 -0.286 0.000 0.927 123 K CB -0.139 32.238 32.500 -0.206 0.000 0.714 123 K HN 0.296 nan 8.250 nan 0.000 0.447 124 A N 0.874 123.626 122.820 -0.113 0.000 1.892 124 A HA -0.202 4.121 4.320 0.005 0.000 0.218 124 A C 2.364 179.915 177.584 -0.055 0.000 1.188 124 A CA 2.404 54.398 52.037 -0.071 0.000 0.631 124 A CB -0.989 17.970 19.000 -0.069 0.000 0.822 124 A HN 0.572 nan 8.150 nan 0.000 0.447 125 A N -0.551 122.212 122.820 -0.095 0.000 1.897 125 A HA 0.260 4.583 4.320 0.005 0.000 0.215 125 A C 2.533 180.280 177.584 0.271 0.000 1.181 125 A CA 1.906 53.950 52.037 0.011 0.000 0.620 125 A CB -1.109 17.615 19.000 -0.461 0.000 0.821 125 A HN 1.169 nan 8.150 nan 0.000 0.443 126 A N -0.037 122.904 122.820 0.202 0.000 1.927 126 A HA -0.261 4.062 4.320 0.005 0.000 0.220 126 A C 2.140 179.913 177.584 0.316 0.000 1.185 126 A CA 2.304 54.669 52.037 0.546 0.000 0.639 126 A CB -0.461 18.830 19.000 0.485 0.000 0.820 126 A HN 0.557 nan 8.150 nan 0.000 0.451 127 K N -1.089 119.409 120.400 0.164 0.000 2.167 127 K HA -0.027 4.296 4.320 0.005 0.000 0.203 127 K C 2.283 178.870 176.600 -0.021 0.000 1.052 127 K CA 1.105 57.434 56.287 0.072 0.000 0.956 127 K CB -0.086 32.436 32.500 0.038 0.000 0.735 127 K HN 0.448 nan 8.250 nan 0.000 0.451 128 R N -0.804 119.631 120.500 -0.108 0.000 2.140 128 R HA 0.015 4.358 4.340 0.005 0.000 0.213 128 R C -0.241 175.720 176.300 -0.565 0.000 1.059 128 R CA 0.555 56.412 56.100 -0.404 0.000 1.000 128 R CB 0.319 30.229 30.300 -0.650 0.000 0.910 128 R HN 0.078 nan 8.270 nan 0.000 0.455 129 Y N 0.924 121.290 120.300 0.110 0.000 2.712 129 Y HA 0.333 4.886 4.550 0.005 0.000 0.328 129 Y C -1.740 174.204 175.900 0.073 0.000 0.995 129 Y CA -2.440 55.710 58.100 0.084 0.000 1.283 129 Y CB 1.888 40.445 38.460 0.162 0.000 1.092 129 Y HN 0.093 nan 8.280 nan 0.000 0.519 130 P HA -0.170 nan 4.420 nan 0.000 0.225 130 P C 0.671 177.965 177.300 -0.009 0.000 1.156 130 P CA 1.080 64.207 63.100 0.044 0.000 0.787 130 P CB 0.489 32.206 31.700 0.028 0.000 0.802 131 Q N 0.620 120.425 119.800 0.008 0.000 2.239 131 Q HA 0.147 4.490 4.340 0.005 0.000 0.219 131 Q C -0.510 175.419 176.000 -0.119 0.000 0.901 131 Q CA -0.061 55.724 55.803 -0.030 0.000 0.949 131 Q CB -0.534 28.217 28.738 0.020 0.000 1.038 131 Q HN 0.058 nan 8.270 nan 0.000 0.458 132 V N 0.994 120.749 119.914 -0.265 0.000 2.577 132 V HA 0.186 4.309 4.120 0.005 0.000 0.294 132 V C -0.329 175.346 176.094 -0.697 0.000 1.052 132 V CA -0.704 61.277 62.300 -0.531 0.000 0.891 132 V CB 1.782 33.098 31.823 -0.846 0.000 1.017 132 V HN 0.117 nan 8.190 nan 0.000 0.436 133 T N 6.269 120.539 114.554 -0.473 0.000 2.754 133 T HA 0.381 4.735 4.350 0.005 0.000 0.282 133 T C -0.209 174.420 174.700 -0.119 0.000 0.923 133 T CA 0.771 62.704 62.100 -0.280 0.000 1.164 133 T CB -0.491 68.169 68.868 -0.348 0.000 0.873 133 T HN 0.328 nan 8.240 nan 0.000 0.537 134 F N 2.272 122.341 119.950 0.198 0.000 2.403 134 F HA 0.630 5.160 4.527 0.004 0.000 0.326 134 F C 0.988 176.983 175.800 0.325 0.000 1.081 134 F CA -0.935 57.214 58.000 0.249 0.000 1.041 134 F CB 1.182 40.312 39.000 0.216 0.000 1.234 134 F HN 0.597 nan 8.300 nan 0.000 0.503 135 C N 0.528 120.150 119.300 0.537 0.000 3.239 135 C HA 0.844 5.307 4.460 0.005 0.000 0.317 135 C C -1.341 173.815 174.990 0.276 0.000 1.310 135 C CA -0.918 58.352 59.018 0.421 0.000 1.371 135 C CB 0.875 28.880 27.740 0.442 0.000 1.714 135 C HN 0.609 nan 8.230 nan 0.000 0.473 136 V N 2.499 122.544 119.914 0.217 0.000 2.417 136 V HA 0.937 5.060 4.120 0.005 0.000 0.291 136 V C 0.605 176.745 176.094 0.077 0.000 1.024 136 V CA 0.813 63.179 62.300 0.111 0.000 0.861 136 V CB 0.594 32.464 31.823 0.078 0.000 0.985 136 V HN 1.772 nan 8.190 nan 0.000 0.436 137 A N 3.500 126.354 122.820 0.057 0.000 0.000 137 A HA 0.791 5.114 4.320 0.005 0.000 0.000 137 A C -0.563 177.045 177.584 0.040 0.000 0.000 137 A CA -0.587 51.469 52.037 0.031 0.000 0.000 137 A CB 0.950 19.953 19.000 0.005 0.000 0.000 137 A HN 0.608 nan 8.150 nan 0.000 0.000 138 S N -0.248 115.481 115.700 0.048 0.000 2.672 138 S HA 0.487 4.960 4.470 0.005 0.000 0.276 138 S C 1.158 175.754 174.600 -0.005 0.000 1.207 138 S CA 0.273 58.505 58.200 0.052 0.000 1.002 138 S CB 1.585 64.918 63.200 0.221 0.000 0.998 138 S HN 1.047 nan 8.310 nan 0.000 0.542 139 S N -0.053 115.568 115.700 -0.131 0.000 2.528 139 S HA -0.044 4.429 4.470 0.005 0.000 0.219 139 S C 1.443 175.973 174.600 -0.118 0.000 0.985 139 S CA 0.341 58.466 58.200 -0.124 0.000 0.914 139 S CB -0.383 62.720 63.200 -0.162 0.000 0.776 139 S HN 0.691 nan 8.310 nan 0.000 0.526 140 H N 1.116 120.188 119.070 0.003 0.000 2.289 140 H HA 0.049 4.608 4.556 0.004 0.000 0.296 140 H C 1.141 176.466 175.328 -0.005 0.000 1.091 140 H CA 1.158 57.206 56.048 -0.000 0.000 1.274 140 H CB 0.029 29.794 29.762 0.004 0.000 1.364 140 H HN 0.159 nan 8.280 nan 0.000 0.490 141 R N 0.972 121.537 120.500 0.108 0.000 2.507 141 R HA 0.208 4.552 4.340 0.005 0.000 0.298 141 R C -1.010 175.291 176.300 0.001 0.000 1.087 141 R CA -0.490 55.627 56.100 0.027 0.000 0.917 141 R CB 0.606 30.899 30.300 -0.012 0.000 1.173 141 R HN 0.112 nan 8.270 nan 0.000 0.472 142 L N 6.093 127.328 121.223 0.019 0.000 2.601 142 L HA 0.071 4.414 4.340 0.005 0.000 0.277 142 L C -1.179 175.732 176.870 0.068 0.000 1.219 142 L CA -1.019 53.872 54.840 0.086 0.000 0.915 142 L CB 0.340 42.454 42.059 0.093 0.000 1.160 142 L HN 0.263 nan 8.230 nan 0.000 0.494 143 P HA -0.036 nan 4.420 nan 0.000 0.261 143 P C -0.664 176.318 177.300 -0.530 0.000 1.297 143 P CA 0.911 63.853 63.100 -0.263 0.000 0.757 143 P CB -0.072 31.422 31.700 -0.344 0.000 1.149 144 F N -0.946 118.888 119.950 -0.193 0.000 2.575 144 F HA 0.387 4.916 4.527 0.003 0.000 0.330 144 F C 1.183 176.897 175.800 -0.145 0.000 1.056 144 F CA -1.176 56.686 58.000 -0.230 0.000 0.964 144 F CB 0.536 39.326 39.000 -0.349 0.000 1.258 144 F HN -0.346 nan 8.300 nan 0.000 0.484 145 S N -0.599 115.140 115.700 0.066 0.000 2.600 145 S HA 0.238 4.711 4.470 0.005 0.000 0.265 145 S C -0.841 173.773 174.600 0.024 0.000 1.325 145 S CA -1.053 57.170 58.200 0.038 0.000 1.002 145 S CB 0.372 63.597 63.200 0.041 0.000 0.921 145 S HN 0.445 nan 8.310 nan 0.000 0.554 146 D N 1.883 122.290 120.400 0.013 0.000 2.472 146 D HA 0.222 4.865 4.640 0.005 0.000 0.237 146 D C 0.620 176.906 176.300 -0.024 0.000 1.141 146 D CA 1.501 55.497 54.000 -0.007 0.000 0.875 146 D CB -0.148 40.650 40.800 -0.004 0.000 1.192 146 D HN 0.910 nan 8.370 nan 0.000 0.450 147 T N -0.637 113.889 114.554 -0.046 0.000 3.361 147 T HA -0.179 4.174 4.350 0.005 0.000 0.417 147 T C 0.150 174.814 174.700 -0.060 0.000 0.769 147 T CA 0.528 62.590 62.100 -0.064 0.000 2.085 147 T CB -2.136 66.693 68.868 -0.066 0.000 1.689 147 T HN 0.420 nan 8.240 nan 0.000 0.639 151 A N 0.625 123.479 122.820 0.058 0.000 2.577 151 A HA 0.721 5.044 4.320 0.005 0.000 0.297 151 A C -1.820 175.757 177.584 -0.012 0.000 1.060 151 A CA -0.459 51.632 52.037 0.091 0.000 0.697 151 A CB 1.093 20.152 19.000 0.098 0.000 1.281 151 A HN 0.056 nan 8.150 nan 0.000 0.402 152 I N 2.380 122.939 120.570 -0.018 0.000 2.447 152 I HA 0.374 4.547 4.170 0.005 0.000 0.287 152 I C -1.104 174.978 176.117 -0.058 0.000 1.023 152 I CA -0.583 60.674 61.300 -0.072 0.000 1.083 152 I CB 1.772 39.709 38.000 -0.104 0.000 1.245 152 I HN 0.515 nan 8.210 nan 0.000 0.434 153 I N 6.368 126.911 120.570 -0.046 0.000 2.440 153 I HA 0.396 4.570 4.170 0.005 0.000 0.294 153 I C 0.621 176.728 176.117 -0.016 0.000 0.995 153 I CA -0.163 61.109 61.300 -0.047 0.000 1.306 153 I CB 0.788 38.770 38.000 -0.029 0.000 1.407 153 I HN 0.441 nan 8.210 nan 0.000 0.501 154 R N 6.344 126.826 120.500 -0.030 0.000 2.638 154 R HA 0.395 4.738 4.340 0.005 0.000 0.261 154 R C -1.096 175.192 176.300 -0.020 0.000 1.515 154 R CA -0.420 55.663 56.100 -0.029 0.000 1.623 154 R CB 0.311 30.574 30.300 -0.063 0.000 1.347 154 R HN 0.601 nan 8.270 nan 0.000 0.705 155 I N 3.097 123.657 120.570 -0.017 0.000 2.581 155 I HA -0.064 4.109 4.170 0.005 0.000 0.285 155 I C 0.194 176.412 176.117 0.167 0.000 1.129 155 I CA 0.168 61.473 61.300 0.008 0.000 1.397 155 I CB 0.075 37.959 38.000 -0.193 0.000 1.399 155 I HN 0.454 nan 8.210 nan 0.000 0.537 156 Y N 2.979 123.224 120.300 -0.091 0.000 3.617 156 Y HA -0.265 4.288 4.550 0.005 0.000 0.215 156 Y C 0.716 176.595 175.900 -0.035 0.000 1.178 156 Y CA 0.620 58.692 58.100 -0.047 0.000 1.517 156 Y CB -1.700 36.752 38.460 -0.012 0.000 1.457 156 Y HN 0.695 nan 8.280 nan 0.000 0.615 157 A N 0.059 122.921 122.820 0.071 0.000 2.354 157 A HA 0.912 5.236 4.320 0.005 0.000 0.321 157 A C -2.346 175.224 177.584 -0.023 0.000 1.125 157 A CA -1.512 50.541 52.037 0.027 0.000 0.799 157 A CB 1.760 20.767 19.000 0.012 0.000 1.293 157 A HN 0.016 nan 8.150 nan 0.000 0.452 158 P HA 0.592 nan 4.420 nan 0.000 0.287 158 P C -1.072 176.177 177.300 -0.085 0.000 1.279 158 P CA -0.440 62.620 63.100 -0.065 0.000 0.867 158 P CB 1.524 33.184 31.700 -0.065 0.000 1.127 159 C N 2.168 121.416 119.300 -0.086 0.000 3.181 159 C HA 0.151 4.614 4.460 0.005 0.000 0.414 159 C C -0.393 174.549 174.990 -0.079 0.000 1.016 159 C CA -0.732 58.235 59.018 -0.085 0.000 1.287 159 C CB -0.021 27.666 27.740 -0.089 0.000 1.665 159 C HN 0.606 nan 8.230 nan 0.000 0.549 160 K N 3.514 123.885 120.400 -0.049 0.000 2.491 160 K HA 0.189 4.512 4.320 0.005 0.000 0.279 160 K C 1.389 177.959 176.600 -0.050 0.000 1.026 160 K CA 0.686 56.949 56.287 -0.040 0.000 1.070 160 K CB 0.757 33.253 32.500 -0.007 0.000 0.887 160 K HN 0.846 nan 8.250 nan 0.000 0.481 161 A N 4.479 127.257 122.820 -0.070 0.000 2.139 161 A HA -0.236 4.087 4.320 0.005 0.000 0.221 161 A C 1.608 179.206 177.584 0.024 0.000 1.159 161 A CA 1.615 53.615 52.037 -0.062 0.000 0.662 161 A CB -0.334 18.612 19.000 -0.090 0.000 0.796 161 A HN 0.883 nan 8.150 nan 0.000 0.463 162 E N -0.549 119.653 120.200 0.004 0.000 2.028 162 E HA -0.140 4.213 4.350 0.005 0.000 0.190 162 E C 1.835 178.445 176.600 0.017 0.000 0.984 162 E CA 0.864 57.270 56.400 0.010 0.000 0.800 162 E CB -0.235 29.467 29.700 0.002 0.000 0.758 162 E HN 0.453 nan 8.360 nan 0.000 0.448 163 E N 1.158 121.363 120.200 0.009 0.000 2.118 163 E HA -0.158 4.195 4.350 0.005 0.000 0.195 163 E C 2.239 178.847 176.600 0.014 0.000 0.992 163 E CA 0.698 57.101 56.400 0.005 0.000 0.804 163 E CB -0.198 29.500 29.700 -0.003 0.000 0.741 163 E HN 0.295 nan 8.360 nan 0.000 0.458 164 L N 0.189 121.430 121.223 0.030 0.000 1.990 164 L HA -0.237 4.107 4.340 0.005 0.000 0.213 164 L C 2.520 179.556 176.870 0.276 0.000 1.072 164 L CA 1.547 56.436 54.840 0.082 0.000 0.755 164 L CB -0.540 41.502 42.059 -0.029 0.000 0.889 164 L HN 0.090 nan 8.230 nan 0.000 0.432 165 A N -0.628 122.352 122.820 0.266 0.000 1.930 165 A HA -0.200 4.123 4.320 0.005 0.000 0.217 165 A C 2.441 179.980 177.584 -0.075 0.000 1.175 165 A CA 1.363 53.386 52.037 -0.024 0.000 0.627 165 A CB -0.509 18.389 19.000 -0.170 0.000 0.815 165 A HN 0.309 nan 8.150 nan 0.000 0.443 166 R N -0.157 120.327 120.500 -0.028 0.000 2.066 166 R HA -0.083 4.260 4.340 0.005 0.000 0.232 166 R C 1.727 178.003 176.300 -0.039 0.000 1.131 166 R CA 1.878 57.955 56.100 -0.038 0.000 0.955 166 R CB -0.295 29.995 30.300 -0.016 0.000 0.851 166 R HN 0.343 nan 8.270 nan 0.000 0.432 167 V N 0.722 120.617 119.914 -0.031 0.000 3.041 167 V HA -0.009 4.114 4.120 0.005 0.000 0.260 167 V C 0.858 176.905 176.094 -0.078 0.000 1.105 167 V CA 0.547 62.812 62.300 -0.059 0.000 1.125 167 V CB 0.333 32.100 31.823 -0.094 0.000 0.730 167 V HN -0.019 nan 8.190 nan 0.000 0.479 168 V N 1.609 121.499 119.914 -0.041 0.000 2.406 168 V HA 0.180 4.303 4.120 0.005 0.000 0.272 168 V C 0.604 176.642 176.094 -0.094 0.000 1.043 168 V CA -0.822 61.456 62.300 -0.037 0.000 0.915 168 V CB 1.060 32.943 31.823 0.101 0.000 0.988 168 V HN 0.403 nan 8.190 nan 0.000 0.466 169 K N 7.146 127.486 120.400 -0.099 0.000 2.518 169 K HA 0.087 4.411 4.320 0.005 0.000 0.276 169 K C -2.162 174.316 176.600 -0.204 0.000 0.974 169 K CA -0.799 55.413 56.287 -0.126 0.000 0.986 169 K CB 0.182 32.623 32.500 -0.099 0.000 0.901 169 K HN 0.468 nan 8.250 nan 0.000 0.497 170 P HA -0.100 nan 4.420 nan 0.000 0.267 170 P C 0.436 177.385 177.300 -0.585 0.000 1.200 170 P CA 0.476 63.348 63.100 -0.380 0.000 0.772 170 P CB 0.597 32.110 31.700 -0.312 0.000 0.855 171 G N 1.236 109.551 108.800 -0.808 0.000 2.166 171 G HA2 -0.203 3.761 3.960 0.005 0.000 0.260 171 G HA3 -0.203 3.761 3.960 0.005 0.000 0.260 171 G C 0.580 175.044 174.900 -0.726 0.000 0.986 171 G CA 0.173 44.691 45.100 -0.970 0.000 0.683 171 G HN 0.917 nan 8.290 nan 0.000 0.527 172 G N -1.525 106.955 108.800 -0.533 0.000 2.535 172 G HA2 0.533 4.496 3.960 0.005 0.000 0.282 172 G HA3 0.533 4.496 3.960 0.005 0.000 0.282 172 G C -0.266 174.282 174.900 -0.587 0.000 1.350 172 G CA -0.529 44.337 45.100 -0.389 0.000 1.039 172 G HN 0.428 nan 8.290 nan 0.000 0.509 173 W N -2.197 119.134 121.300 0.052 0.000 2.864 173 W HA 0.589 5.253 4.660 0.007 0.000 0.343 173 W C -0.932 175.591 176.519 0.008 0.000 1.109 173 W CA -0.736 56.645 57.345 0.060 0.000 1.192 173 W CB 2.256 31.718 29.460 0.004 0.000 1.426 173 W HN 0.279 nan 8.180 nan 0.000 0.529 174 V N 3.531 123.593 119.914 0.248 0.000 2.623 174 V HA 0.474 4.598 4.120 0.005 0.000 0.304 174 V C -0.588 175.604 176.094 0.163 0.000 1.054 174 V CA -0.945 61.388 62.300 0.055 0.000 0.882 174 V CB 1.530 33.189 31.823 -0.272 0.000 1.002 174 V HN 0.423 nan 8.190 nan 0.000 0.424 175 I N 4.460 125.071 120.570 0.068 0.000 2.406 175 I HA 0.590 4.763 4.170 0.005 0.000 0.290 175 I C 0.252 176.383 176.117 0.025 0.000 0.999 175 I CA -0.271 61.060 61.300 0.053 0.000 1.124 175 I CB 2.330 40.294 38.000 -0.059 0.000 1.289 175 I HN 0.751 nan 8.210 nan 0.000 0.441 176 T N 2.577 117.171 114.554 0.066 0.000 2.932 176 T HA 0.888 5.241 4.350 0.005 0.000 0.289 176 T C -0.628 174.025 174.700 -0.079 0.000 1.039 176 T CA -0.877 61.221 62.100 -0.005 0.000 1.024 176 T CB 2.231 71.121 68.868 0.036 0.000 1.090 176 T HN 0.695 nan 8.240 nan 0.000 0.496 177 A N 1.570 124.325 122.820 -0.108 0.000 2.446 177 A HA 0.724 5.048 4.320 0.005 0.000 0.282 177 A C -0.101 177.364 177.584 -0.199 0.000 1.102 177 A CA -0.615 51.347 52.037 -0.125 0.000 0.737 177 A CB 1.302 20.233 19.000 -0.114 0.000 1.212 177 A HN 1.262 nan 8.150 nan 0.000 0.434 178 T N 1.695 116.068 114.554 -0.302 0.000 2.906 178 T HA 0.778 5.132 4.350 0.005 0.000 0.295 178 T C -3.212 171.262 174.700 -0.377 0.000 1.061 178 T CA -2.039 59.713 62.100 -0.581 0.000 1.000 178 T CB 1.728 70.342 68.868 -0.424 0.000 1.103 178 T HN 0.238 nan 8.240 nan 0.000 0.486 179 P HA 0.317 nan 4.420 nan 0.000 0.268 179 P C 0.122 177.373 177.300 -0.083 0.000 1.204 179 P CA 0.088 63.055 63.100 -0.222 0.000 0.768 179 P CB 0.422 32.022 31.700 -0.166 0.000 0.842 180 G N 3.863 112.663 108.800 0.001 0.000 2.537 180 G HA2 0.283 4.246 3.960 0.005 0.000 0.297 180 G HA3 0.283 4.246 3.960 0.005 0.000 0.297 180 G C -1.712 173.206 174.900 0.031 0.000 1.310 180 G CA -1.427 43.679 45.100 0.011 0.000 1.027 180 G HN 0.237 nan 8.290 nan 0.000 0.505 181 P HA -0.113 nan 4.420 nan 0.000 0.216 181 P C 1.641 178.947 177.300 0.009 0.000 1.154 181 P CA 1.228 64.331 63.100 0.005 0.000 0.865 181 P CB 0.177 31.882 31.700 0.007 0.000 0.789 182 R N -2.882 117.620 120.500 0.004 0.000 2.334 182 R HA 0.064 4.407 4.340 0.005 0.000 0.216 182 R C 0.492 176.763 176.300 -0.048 0.000 0.905 182 R CA -0.245 55.840 56.100 -0.025 0.000 1.064 182 R CB -0.752 29.521 30.300 -0.043 0.000 1.046 182 R HN 0.317 nan 8.270 nan 0.000 0.508 183 H N 2.263 121.287 119.070 -0.076 0.000 3.231 183 H HA -0.086 4.474 4.556 0.006 0.000 0.280 183 H C 0.459 175.786 175.328 -0.001 0.000 0.901 183 H CA 0.753 56.752 56.048 -0.082 0.000 1.414 183 H CB -0.278 29.465 29.762 -0.031 0.000 1.433 183 H HN 0.027 nan 8.280 nan 0.000 0.549 187 L N 2.193 123.524 121.223 0.180 0.000 1.948 187 L HA -0.137 4.206 4.340 0.005 0.000 0.212 187 L C 2.255 179.159 176.870 0.057 0.000 1.074 187 L CA 2.330 57.305 54.840 0.225 0.000 0.753 187 L CB -0.338 41.901 42.059 0.300 0.000 0.888 187 L HN 0.166 nan 8.230 nan 0.000 0.432 188 K N -0.242 120.088 120.400 -0.116 0.000 2.442 188 K HA -0.088 4.235 4.320 0.005 0.000 0.198 188 K C 1.666 178.194 176.600 -0.121 0.000 1.044 188 K CA 1.231 57.255 56.287 -0.437 0.000 0.948 188 K CB -0.551 31.461 32.500 -0.814 0.000 0.762 188 K HN 0.339 nan 8.250 nan 0.000 0.472 189 G N 1.401 110.179 108.800 -0.036 0.000 2.484 189 G HA2 -0.093 3.870 3.960 0.005 0.000 0.218 189 G HA3 -0.093 3.870 3.960 0.005 0.000 0.218 189 G C 1.390 176.279 174.900 -0.018 0.000 1.130 189 G CA 0.179 45.284 45.100 0.008 0.000 0.784 189 G HN 0.193 nan 8.290 nan 0.000 0.543 190 L N 0.401 121.591 121.223 -0.056 0.000 2.240 190 L HA 0.221 4.564 4.340 0.005 0.000 0.211 190 L C 1.949 178.713 176.870 -0.177 0.000 1.106 190 L CA 0.638 55.419 54.840 -0.097 0.000 0.793 190 L CB -0.045 41.932 42.059 -0.136 0.000 0.927 190 L HN 0.390 nan 8.230 nan 0.000 0.446 191 I N -4.169 116.228 120.570 -0.289 0.000 3.531 191 I HA 0.247 4.420 4.170 0.005 0.000 0.341 191 I C -0.991 174.763 176.117 -0.606 0.000 1.550 191 I CA -0.374 60.668 61.300 -0.430 0.000 1.087 191 I CB 0.100 37.783 38.000 -0.528 0.000 1.408 191 I HN -0.093 nan 8.210 nan 0.000 0.484 192 Y N 1.896 122.116 120.300 -0.132 0.000 2.362 192 Y HA 0.271 4.824 4.550 0.005 0.000 0.326 192 Y C 0.952 176.805 175.900 -0.078 0.000 1.083 192 Y CA -1.194 56.833 58.100 -0.122 0.000 1.073 192 Y CB 1.457 39.822 38.460 -0.158 0.000 1.211 192 Y HN 0.166 nan 8.280 nan 0.000 0.433 193 N N 1.844 120.633 118.700 0.148 0.000 2.036 193 N HA -0.206 4.537 4.740 0.005 0.000 0.195 193 N C 0.296 175.838 175.510 0.053 0.000 1.037 193 N CA 1.315 54.407 53.050 0.070 0.000 0.855 193 N CB 0.076 38.599 38.487 0.061 0.000 1.033 193 N HN 0.710 nan 8.380 nan 0.000 0.423 194 E N 0.710 120.936 120.200 0.043 0.000 2.179 194 E HA 0.260 4.614 4.350 0.005 0.000 0.275 194 E C 0.045 176.630 176.600 -0.025 0.000 0.945 194 E CA -0.626 55.778 56.400 0.007 0.000 0.792 194 E CB 1.887 31.586 29.700 -0.001 0.000 1.125 194 E HN 0.111 nan 8.360 nan 0.000 0.397 195 V N 2.380 122.291 119.914 -0.006 0.000 3.350 195 V HA 0.196 4.319 4.120 0.005 0.000 0.354 195 V C 0.167 176.262 176.094 0.002 0.000 1.257 195 V CA -0.181 62.107 62.300 -0.019 0.000 1.323 195 V CB -0.938 30.884 31.823 -0.001 0.000 1.201 195 V HN 0.585 nan 8.190 nan 0.000 0.447 196 H N 1.225 120.208 119.070 -0.145 0.000 2.504 196 H HA 0.651 5.210 4.556 0.005 0.000 0.322 196 H C -1.276 173.961 175.328 -0.152 0.000 1.055 196 H CA -1.014 54.965 56.048 -0.115 0.000 1.231 196 H CB 1.556 31.270 29.762 -0.080 0.000 1.417 196 H HN 0.404 nan 8.280 nan 0.000 0.472 197 L N 7.551 128.632 121.223 -0.237 0.000 2.534 197 L HA 0.088 4.432 4.340 0.005 0.000 0.259 197 L C 0.154 176.960 176.870 -0.106 0.000 1.108 197 L CA -0.510 54.150 54.840 -0.300 0.000 0.905 197 L CB 0.875 42.800 42.059 -0.225 0.000 1.138 197 L HN 0.748 nan 8.230 nan 0.000 0.475 198 H N 2.796 121.729 119.070 -0.228 0.000 2.654 198 H HA 0.265 4.825 4.556 0.005 0.000 0.376 198 H C 0.352 175.697 175.328 0.029 0.000 1.503 198 H CA 0.056 56.128 56.048 0.039 0.000 1.464 198 H CB 1.329 31.233 29.762 0.236 0.000 1.565 198 H HN 0.597 nan 8.280 nan 0.000 0.614 199 A N 3.045 125.549 122.820 -0.527 0.000 2.522 199 A HA 0.020 4.344 4.320 0.005 0.000 0.275 199 A C -2.072 175.281 177.584 -0.385 0.000 1.058 199 A CA -0.608 51.190 52.037 -0.398 0.000 0.880 199 A CB -1.186 17.748 19.000 -0.110 0.000 0.946 199 A HN 0.495 nan 8.150 nan 0.000 0.526 200 P HA 0.132 nan 4.420 nan 0.000 0.265 200 P C -0.258 177.057 177.300 0.024 0.000 1.222 200 P CA 0.677 63.730 63.100 -0.079 0.000 0.767 200 P CB 0.347 32.012 31.700 -0.058 0.000 0.801 201 H N 1.453 120.479 119.070 -0.073 0.000 2.679 201 H HA 0.607 5.167 4.556 0.006 0.000 0.367 201 H C -0.334 175.012 175.328 0.030 0.000 1.162 201 H CA -1.231 54.810 56.048 -0.012 0.000 1.181 201 H CB 1.374 31.134 29.762 -0.003 0.000 1.693 201 H HN 0.509 nan 8.280 nan 0.000 0.538 202 A N 1.965 124.878 122.820 0.155 0.000 1.867 202 A HA -0.230 4.093 4.320 0.005 0.000 0.248 202 A C 0.403 178.048 177.584 0.101 0.000 1.313 202 A CA 1.109 53.226 52.037 0.132 0.000 0.732 202 A CB -1.627 17.459 19.000 0.143 0.000 1.196 202 A HN 0.810 nan 8.150 nan 0.000 0.275 203 E N 1.940 122.253 120.200 0.189 0.000 2.223 203 E HA 0.317 4.670 4.350 0.005 0.000 0.282 203 E C -0.155 176.602 176.600 0.262 0.000 1.046 203 E CA -0.192 56.315 56.400 0.179 0.000 0.857 203 E CB 0.361 30.223 29.700 0.269 0.000 1.055 203 E HN 0.646 nan 8.360 nan 0.000 0.409 204 Q N 3.849 123.690 119.800 0.067 0.000 2.413 204 Q HA 0.449 4.793 4.340 0.005 0.000 0.276 204 Q C -0.586 175.215 176.000 -0.331 0.000 1.099 204 Q CA -0.931 54.880 55.803 0.013 0.000 0.814 204 Q CB 2.345 31.123 28.738 0.066 0.000 1.379 204 Q HN 0.589 nan 8.270 nan 0.000 0.436 205 L N 1.997 122.849 121.223 -0.618 0.000 2.401 205 L HA 0.350 4.693 4.340 0.005 0.000 0.263 205 L C -0.060 176.733 176.870 -0.128 0.000 1.004 205 L CA -0.382 54.126 54.840 -0.553 0.000 0.881 205 L CB 1.474 42.854 42.059 -1.131 0.000 1.219 205 L HN 0.597 nan 8.230 nan 0.000 0.441 206 E N 1.342 121.511 120.200 -0.051 0.000 2.452 206 E HA 0.186 4.540 4.350 0.005 0.000 0.261 206 E C 1.079 177.693 176.600 0.022 0.000 0.987 206 E CA 1.378 57.780 56.400 0.003 0.000 0.926 206 E CB 0.616 30.309 29.700 -0.013 0.000 0.934 206 E HN 0.804 nan 8.360 nan 0.000 0.452 207 G N 2.833 111.616 108.800 -0.029 0.000 2.195 207 G HA2 -0.274 3.689 3.960 0.005 0.000 0.246 207 G HA3 -0.274 3.689 3.960 0.005 0.000 0.246 207 G C -0.203 174.480 174.900 -0.362 0.000 0.984 207 G CA -0.167 44.815 45.100 -0.196 0.000 0.633 207 G HN 0.430 nan 8.290 nan 0.000 0.525 208 F N 0.110 120.040 119.950 -0.034 0.000 2.577 208 F HA 0.725 5.255 4.527 0.006 0.000 0.318 208 F C 0.360 176.289 175.800 0.216 0.000 1.065 208 F CA -0.200 57.834 58.000 0.056 0.000 0.929 208 F CB 2.484 41.501 39.000 0.028 0.000 1.237 208 F HN 0.036 nan 8.300 nan 0.000 0.468 209 T N 3.395 118.223 114.554 0.456 0.000 2.815 209 T HA 0.422 4.775 4.350 0.005 0.000 0.289 209 T C -1.123 173.729 174.700 0.252 0.000 1.000 209 T CA -0.708 61.583 62.100 0.318 0.000 0.958 209 T CB 0.397 69.353 68.868 0.147 0.000 0.944 209 T HN 0.503 nan 8.240 nan 0.000 0.442 210 L N 5.268 126.514 121.223 0.038 0.000 2.584 210 L HA 0.262 4.605 4.340 0.005 0.000 0.272 210 L C 1.149 177.878 176.870 -0.235 0.000 1.195 210 L CA 0.769 55.298 54.840 -0.518 0.000 0.920 210 L CB 0.435 41.940 42.059 -0.924 0.000 1.173 210 L HN 0.741 nan 8.230 nan 0.000 0.489 211 Q N 3.249 122.958 119.800 -0.152 0.000 2.396 211 Q HA 0.175 4.518 4.340 0.005 0.000 0.220 211 Q C -0.056 175.913 176.000 -0.051 0.000 0.900 211 Q CA 0.551 56.352 55.803 -0.003 0.000 0.925 211 Q CB 0.553 29.424 28.738 0.221 0.000 1.065 211 Q HN 0.815 nan 8.270 nan 0.000 0.535 212 Q N -0.524 119.194 119.800 -0.138 0.000 2.438 212 Q HA 0.410 4.753 4.340 0.005 0.000 0.272 212 Q C -1.756 174.137 176.000 -0.178 0.000 0.994 212 Q CA -0.232 55.497 55.803 -0.124 0.000 0.887 212 Q CB 2.161 30.861 28.738 -0.062 0.000 1.432 212 Q HN -0.007 nan 8.270 nan 0.000 0.392 213 S N 1.408 117.029 115.700 -0.132 0.000 2.557 213 S HA 0.956 5.430 4.470 0.005 0.000 0.291 213 S C -1.721 172.883 174.600 0.007 0.000 1.116 213 S CA 0.159 58.318 58.200 -0.069 0.000 0.992 213 S CB 1.605 64.697 63.200 -0.181 0.000 1.028 213 S HN 0.755 nan 8.310 nan 0.000 0.484 214 A N 3.500 126.360 122.820 0.067 0.000 2.556 214 A HA 0.877 5.200 4.320 0.005 0.000 0.294 214 A C -1.178 176.451 177.584 0.076 0.000 1.091 214 A CA -0.647 51.422 52.037 0.053 0.000 0.704 214 A CB 1.553 20.576 19.000 0.037 0.000 1.300 214 A HN 0.684 nan 8.150 nan 0.000 0.406 215 E N -0.093 120.150 120.200 0.071 0.000 2.277 215 E HA 0.591 4.944 4.350 0.005 0.000 0.266 215 E C -1.895 174.767 176.600 0.104 0.000 0.901 215 E CA -0.709 55.740 56.400 0.082 0.000 0.782 215 E CB 2.312 32.048 29.700 0.061 0.000 1.228 215 E HN 0.561 nan 8.360 nan 0.000 0.424 216 L N 2.308 123.614 121.223 0.138 0.000 2.568 216 L HA 0.368 4.711 4.340 0.005 0.000 0.262 216 L C -1.855 175.089 176.870 0.122 0.000 0.980 216 L CA -0.517 54.437 54.840 0.190 0.000 0.882 216 L CB 0.666 42.899 42.059 0.289 0.000 1.198 216 L HN 0.454 nan 8.230 nan 0.000 0.425 217 C N 5.736 125.083 119.300 0.078 0.000 2.340 217 C HA 0.871 5.334 4.460 0.005 0.000 0.323 217 C C -0.846 174.178 174.990 0.057 0.000 1.260 217 C CA -0.593 58.393 59.018 -0.053 0.000 1.464 217 C CB 0.224 27.939 27.740 -0.041 0.000 2.156 217 C HN 0.747 nan 8.230 nan 0.000 0.476 218 Y N 2.653 122.949 120.300 -0.006 0.000 2.544 218 Y HA 0.802 5.355 4.550 0.005 0.000 0.342 218 Y C -2.871 173.026 175.900 -0.005 0.000 1.062 218 Y CA -2.981 55.127 58.100 0.013 0.000 1.023 218 Y CB 0.359 38.852 38.460 0.056 0.000 1.308 218 Y HN 0.439 nan 8.280 nan 0.000 0.457 222 L N 1.808 123.026 121.223 -0.009 0.000 2.399 222 L HA 0.568 4.911 4.340 0.005 0.000 0.265 222 L C 0.746 177.686 176.870 0.116 0.000 1.089 222 L CA -0.818 54.047 54.840 0.042 0.000 0.802 222 L CB 1.261 43.410 42.059 0.150 0.000 1.180 222 L HN 0.236 nan 8.230 nan 0.000 0.454 223 R N -0.215 120.354 120.500 0.115 0.000 2.486 223 R HA 0.285 4.628 4.340 0.005 0.000 0.286 223 R C 1.155 177.518 176.300 0.105 0.000 0.999 223 R CA 0.214 56.377 56.100 0.106 0.000 0.993 223 R CB 1.560 31.916 30.300 0.093 0.000 1.084 223 R HN 0.798 nan 8.270 nan 0.000 0.487 224 G N 2.795 111.641 108.800 0.077 0.000 2.663 224 G HA2 -0.427 3.536 3.960 0.005 0.000 0.222 224 G HA3 -0.427 3.536 3.960 0.005 0.000 0.222 224 G C 0.949 175.866 174.900 0.028 0.000 1.146 224 G CA 1.536 46.655 45.100 0.031 0.000 0.764 224 G HN 0.918 nan 8.290 nan 0.000 0.608 225 D N 0.609 121.043 120.400 0.056 0.000 2.149 225 D HA -0.075 4.568 4.640 0.005 0.000 0.201 225 D C 2.025 178.383 176.300 0.096 0.000 0.972 225 D CA 1.343 55.383 54.000 0.066 0.000 0.835 225 D CB -0.690 40.148 40.800 0.063 0.000 0.966 225 D HN 0.529 nan 8.370 nan 0.000 0.476 226 E N 1.207 121.493 120.200 0.144 0.000 2.038 226 E HA -0.142 4.211 4.350 0.005 0.000 0.195 226 E C 2.389 179.091 176.600 0.169 0.000 1.000 226 E CA 1.344 57.903 56.400 0.265 0.000 0.803 226 E CB -0.248 29.639 29.700 0.312 0.000 0.750 226 E HN 0.390 nan 8.360 nan 0.000 0.448 227 A N 1.205 124.087 122.820 0.103 0.000 1.892 227 A HA -0.204 4.119 4.320 0.005 0.000 0.218 227 A C 2.576 180.095 177.584 -0.109 0.000 1.188 227 A CA 1.681 53.717 52.037 -0.002 0.000 0.631 227 A CB -0.941 17.991 19.000 -0.113 0.000 0.822 227 A HN 0.138 nan 8.150 nan 0.000 0.447 228 V N -0.275 119.608 119.914 -0.052 0.000 2.332 228 V HA -0.270 3.853 4.120 0.005 0.000 0.248 228 V C 3.026 179.165 176.094 0.076 0.000 1.055 228 V CA 2.068 64.394 62.300 0.044 0.000 1.038 228 V CB -1.270 30.639 31.823 0.142 0.000 0.651 228 V HN 0.649 nan 8.190 nan 0.000 0.450 229 A N -0.276 122.549 122.820 0.009 0.000 1.898 229 A HA -0.153 4.170 4.320 0.005 0.000 0.216 229 A C 2.144 179.590 177.584 -0.230 0.000 1.181 229 A CA 1.872 53.882 52.037 -0.045 0.000 0.620 229 A CB -0.538 18.473 19.000 0.018 0.000 0.819 229 A HN 0.443 nan 8.150 nan 0.000 0.442 230 L N -0.613 120.346 121.223 -0.440 0.000 2.017 230 L HA -0.116 4.228 4.340 0.005 0.000 0.208 230 L C 2.180 178.847 176.870 -0.337 0.000 1.073 230 L CA 2.027 56.475 54.840 -0.652 0.000 0.745 230 L CB -0.692 40.947 42.059 -0.701 0.000 0.894 230 L HN 0.331 nan 8.230 nan 0.000 0.432 231 L N -0.450 120.618 121.223 -0.258 0.000 2.191 231 L HA -0.104 4.239 4.340 0.005 0.000 0.212 231 L C 1.598 178.383 176.870 -0.143 0.000 1.103 231 L CA 1.217 55.877 54.840 -0.300 0.000 0.769 231 L CB -0.596 41.198 42.059 -0.441 0.000 0.908 231 L HN 0.451 nan 8.230 nan 0.000 0.438 235 P HA 0.033 nan 4.420 nan 0.000 0.216 235 P C 1.228 178.687 177.300 0.265 0.000 1.150 235 P CA 0.913 64.112 63.100 0.164 0.000 0.837 235 P CB -0.207 31.649 31.700 0.260 0.000 0.786 236 F N -2.267 117.756 119.950 0.122 0.000 2.811 236 F HA 0.409 4.939 4.527 0.005 0.000 0.301 236 F C 1.932 177.503 175.800 -0.382 0.000 1.151 236 F CA 0.030 57.937 58.000 -0.155 0.000 1.412 236 F CB -1.522 37.403 39.000 -0.126 0.000 1.113 236 F HN -0.183 nan 8.300 nan 0.000 0.579 237 A N 3.366 125.993 122.820 -0.322 0.000 1.896 237 A HA -0.269 4.055 4.320 0.005 0.000 0.220 237 A C 2.036 179.652 177.584 0.054 0.000 1.206 237 A CA 2.314 54.274 52.037 -0.129 0.000 0.647 237 A CB -1.855 17.184 19.000 0.065 0.000 0.828 237 A HN 0.819 nan 8.150 nan 0.000 0.455 238 W N -0.010 121.362 121.300 0.121 0.000 2.361 238 W HA -0.222 4.441 4.660 0.006 0.000 0.270 238 W C 1.535 178.130 176.519 0.127 0.000 1.210 238 W CA 1.181 58.604 57.345 0.131 0.000 1.174 238 W CB -0.817 28.696 29.460 0.089 0.000 1.131 238 W HN 0.358 nan 8.180 nan 0.000 0.575 239 R N 0.949 121.125 120.500 -0.540 0.000 2.140 239 R HA 0.215 4.558 4.340 0.005 0.000 0.213 239 R C 1.465 177.628 176.300 -0.230 0.000 1.059 239 R CA 0.626 56.412 56.100 -0.524 0.000 1.000 239 R CB -0.519 29.264 30.300 -0.862 0.000 0.910 239 R HN 0.012 nan 8.270 nan 0.000 0.455 240 A N 3.046 125.747 122.820 -0.198 0.000 2.573 240 A HA -0.028 4.295 4.320 0.005 0.000 0.250 240 A C -0.017 177.590 177.584 0.038 0.000 1.049 240 A CA 0.325 52.219 52.037 -0.238 0.000 0.767 240 A CB 0.144 18.731 19.000 -0.688 0.000 0.965 240 A HN 0.016 nan 8.150 nan 0.000 0.514 241 K N 3.201 123.587 120.400 -0.024 0.000 2.149 241 K HA 0.186 4.510 4.320 0.005 0.000 0.245 241 K C -1.893 174.847 176.600 0.235 0.000 1.024 241 K CA -1.887 54.452 56.287 0.086 0.000 0.899 241 K CB -0.245 32.264 32.500 0.015 0.000 1.038 241 K HN 0.296 nan 8.250 nan 0.000 0.496 242 P HA -0.189 nan 4.420 nan 0.000 0.214 242 P C 0.997 178.398 177.300 0.169 0.000 1.162 242 P CA 1.505 64.735 63.100 0.216 0.000 0.879 242 P CB 0.075 31.831 31.700 0.094 0.000 0.786 243 E N -0.492 119.758 120.200 0.083 0.000 2.187 243 E HA -0.167 4.186 4.350 0.005 0.000 0.199 243 E C 1.788 178.398 176.600 0.016 0.000 1.004 243 E CA 1.213 57.637 56.400 0.040 0.000 0.813 243 E CB -1.331 28.378 29.700 0.015 0.000 0.736 243 E HN 0.050 nan 8.360 nan 0.000 0.468 244 V N 0.088 119.993 119.914 -0.014 0.000 2.453 244 V HA -0.163 3.961 4.120 0.005 0.000 0.247 244 V C 1.780 177.786 176.094 -0.147 0.000 1.048 244 V CA 1.675 63.897 62.300 -0.130 0.000 1.049 244 V CB -0.557 31.121 31.823 -0.241 0.000 0.672 244 V HN 0.374 nan 8.190 nan 0.000 0.457 245 W N -0.053 121.191 121.300 -0.092 0.000 2.381 245 W HA -0.132 4.531 4.660 0.005 0.000 0.301 245 W C 2.705 179.172 176.519 -0.086 0.000 1.205 245 W CA 0.974 58.261 57.345 -0.096 0.000 1.285 245 W CB -0.325 29.090 29.460 -0.076 0.000 1.133 245 W HN 0.192 nan 8.180 nan 0.000 0.521 246 Q N -0.363 119.547 119.800 0.182 0.000 2.050 246 Q HA -0.136 4.207 4.340 0.005 0.000 0.202 246 Q C 1.926 177.946 176.000 0.033 0.000 0.980 246 Q CA 2.085 57.940 55.803 0.086 0.000 0.840 246 Q CB -1.656 27.116 28.738 0.057 0.000 0.898 246 Q HN 0.228 nan 8.270 nan 0.000 0.424 247 T N 2.726 117.281 114.554 0.003 0.000 2.595 247 T HA -0.155 4.198 4.350 0.005 0.000 0.264 247 T C 1.969 176.628 174.700 -0.068 0.000 1.058 247 T CA 1.471 63.552 62.100 -0.032 0.000 1.166 247 T CB -0.552 68.288 68.868 -0.048 0.000 0.863 247 T HN 0.186 nan 8.240 nan 0.000 0.415 248 L N 1.454 122.591 121.223 -0.143 0.000 2.051 248 L HA -0.122 4.221 4.340 0.005 0.000 0.214 248 L C 2.516 179.301 176.870 -0.141 0.000 1.076 248 L CA 2.157 56.845 54.840 -0.253 0.000 0.758 248 L CB -0.967 40.837 42.059 -0.425 0.000 0.890 248 L HN 0.259 nan 8.230 nan 0.000 0.433 249 A N -0.809 121.981 122.820 -0.050 0.000 1.972 249 A HA -0.034 4.289 4.320 0.005 0.000 0.219 249 A C 2.415 180.002 177.584 0.005 0.000 1.169 249 A CA 1.646 53.685 52.037 0.003 0.000 0.635 249 A CB -1.016 18.014 19.000 0.049 0.000 0.810 249 A HN 0.602 nan 8.150 nan 0.000 0.446 250 A N -0.311 122.509 122.820 -0.000 0.000 1.968 250 A HA 0.048 4.371 4.320 0.005 0.000 0.217 250 A C 1.231 178.823 177.584 0.013 0.000 1.169 250 A CA 0.531 52.572 52.037 0.008 0.000 0.638 250 A CB -0.236 18.768 19.000 0.007 0.000 0.812 250 A HN 0.463 nan 8.150 nan 0.000 0.446 251 K N 1.012 121.416 120.400 0.007 0.000 2.472 251 K HA 0.024 4.347 4.320 0.005 0.000 0.280 251 K C 0.302 176.932 176.600 0.050 0.000 1.028 251 K CA 0.154 56.462 56.287 0.034 0.000 1.045 251 K CB 0.437 32.968 32.500 0.052 0.000 0.902 251 K HN 0.464 nan 8.250 nan 0.000 0.478 252 E N 0.994 121.225 120.200 0.052 0.000 2.274 252 E HA -0.079 4.274 4.350 0.005 0.000 0.194 252 E C 0.160 176.801 176.600 0.069 0.000 0.996 252 E CA 0.528 56.959 56.400 0.052 0.000 0.840 252 E CB 0.449 30.173 29.700 0.040 0.000 0.772 252 E HN 0.226 nan 8.360 nan 0.000 0.491 253 V N 0.711 120.678 119.914 0.088 0.000 2.653 253 V HA 0.352 4.475 4.120 0.005 0.000 0.298 253 V C -2.033 174.158 176.094 0.161 0.000 1.097 253 V CA -0.869 61.492 62.300 0.101 0.000 0.908 253 V CB 1.161 33.018 31.823 0.058 0.000 1.024 253 V HN 0.058 nan 8.190 nan 0.000 0.435 254 F N 5.902 125.848 119.950 -0.006 0.000 2.482 254 F HA 0.726 5.256 4.527 0.005 0.000 0.331 254 F C -0.303 175.487 175.800 -0.017 0.000 1.115 254 F CA -0.471 57.520 58.000 -0.015 0.000 0.955 254 F CB 1.780 40.768 39.000 -0.020 0.000 1.136 254 F HN 0.526 nan 8.300 nan 0.000 0.452 255 D N 5.646 125.640 120.400 -0.677 0.000 2.217 255 D HA 0.465 5.108 4.640 0.005 0.000 0.243 255 D C -0.976 174.879 176.300 -0.742 0.000 1.054 255 D CA 0.259 53.944 54.000 -0.526 0.000 0.838 255 D CB 1.722 42.341 40.800 -0.302 0.000 1.162 255 D HN 0.767 nan 8.370 nan 0.000 0.472 256 C N 1.680 120.727 119.300 -0.422 0.000 3.239 256 C HA 0.577 5.040 4.460 0.005 0.000 0.329 256 C C -0.528 174.357 174.990 -0.175 0.000 1.252 256 C CA -0.846 57.984 59.018 -0.313 0.000 1.323 256 C CB 1.553 29.151 27.740 -0.236 0.000 1.663 256 C HN 0.707 nan 8.230 nan 0.000 0.487 257 Q N 1.955 121.646 119.800 -0.182 0.000 2.169 257 Q HA 0.731 5.074 4.340 0.005 0.000 0.234 257 Q C -0.637 175.162 176.000 -0.336 0.000 0.980 257 Q CA -0.159 55.525 55.803 -0.198 0.000 0.941 257 Q CB 1.599 30.239 28.738 -0.164 0.000 1.199 257 Q HN 0.825 nan 8.270 nan 0.000 0.496 258 T N 0.221 114.495 114.554 -0.467 0.000 2.893 258 T HA 0.293 4.646 4.350 0.005 0.000 0.291 258 T C -1.843 172.515 174.700 -0.569 0.000 1.028 258 T CA -0.561 61.110 62.100 -0.715 0.000 0.995 258 T CB 1.382 69.590 68.868 -1.100 0.000 1.051 258 T HN 0.652 nan 8.240 nan 0.000 0.470 259 D N 3.276 123.451 120.400 -0.375 0.000 2.402 259 D HA 0.325 4.969 4.640 0.005 0.000 0.252 259 D C -1.408 174.810 176.300 -0.137 0.000 1.294 259 D CA -0.300 53.592 54.000 -0.180 0.000 0.948 259 D CB 0.320 41.092 40.800 -0.046 0.000 1.202 259 D HN 0.419 nan 8.370 nan 0.000 0.561 260 F N 2.096 122.052 119.950 0.010 0.000 2.449 260 F HA 0.364 4.894 4.527 0.006 0.000 0.342 260 F C 0.970 176.743 175.800 -0.045 0.000 1.127 260 F CA -1.013 56.967 58.000 -0.034 0.000 0.975 260 F CB 1.622 40.604 39.000 -0.030 0.000 1.146 260 F HN 0.103 nan 8.300 nan 0.000 0.444 261 N N 4.478 123.237 118.700 0.098 0.000 2.438 261 N HA 0.581 5.324 4.740 0.005 0.000 0.282 261 N C -1.264 174.179 175.510 -0.112 0.000 1.037 261 N CA -0.409 52.630 53.050 -0.019 0.000 0.942 261 N CB 0.962 39.388 38.487 -0.102 0.000 1.136 261 N HN 0.490 nan 8.380 nan 0.000 0.481 262 I N 2.594 123.136 120.570 -0.047 0.000 2.447 262 I HA 0.256 4.429 4.170 0.005 0.000 0.287 262 I C -0.698 175.472 176.117 0.087 0.000 1.023 262 I CA -0.676 60.594 61.300 -0.050 0.000 1.083 262 I CB 1.655 39.650 38.000 -0.008 0.000 1.245 262 I HN 0.472 nan 8.210 nan 0.000 0.434 263 H N 5.586 124.628 119.070 -0.047 0.000 2.495 263 H HA 0.483 5.042 4.556 0.005 0.000 0.348 263 H C -1.124 174.108 175.328 -0.159 0.000 1.113 263 H CA -1.071 54.872 56.048 -0.175 0.000 1.195 263 H CB 2.929 32.586 29.762 -0.174 0.000 1.521 263 H HN 0.305 nan 8.280 nan 0.000 0.509 264 L N 4.399 125.546 121.223 -0.128 0.000 2.301 264 L HA 0.293 4.636 4.340 0.005 0.000 0.278 264 L C -1.634 175.231 176.870 -0.008 0.000 1.022 264 L CA -0.586 54.267 54.840 0.022 0.000 0.854 264 L CB -0.163 41.920 42.059 0.039 0.000 1.226 264 L HN 0.542 nan 8.230 nan 0.000 0.429 265 W N 3.884 125.263 121.300 0.132 0.000 2.417 265 W HA 0.593 5.257 4.660 0.008 0.000 0.317 265 W C 0.054 176.632 176.519 0.097 0.000 1.121 265 W CA -0.320 57.062 57.345 0.060 0.000 1.208 265 W CB 1.069 30.422 29.460 -0.178 0.000 1.253 265 W HN 0.466 nan 8.180 nan 0.000 0.533 266 Q N 2.621 122.583 119.800 0.270 0.000 2.312 266 Q HA 0.460 4.803 4.340 0.005 0.000 0.263 266 Q C -0.368 175.705 176.000 0.121 0.000 0.995 266 Q CA -1.161 54.555 55.803 -0.145 0.000 0.853 266 Q CB 1.250 29.681 28.738 -0.511 0.000 1.300 266 Q HN 0.335 nan 8.270 nan 0.000 0.448 267 R N 1.731 122.176 120.500 -0.092 0.000 2.347 267 R HA 0.224 4.568 4.340 0.005 0.000 0.304 267 R C -0.919 175.177 176.300 -0.340 0.000 1.072 267 R CA 0.249 56.139 56.100 -0.350 0.000 0.980 267 R CB 0.605 30.673 30.300 -0.387 0.000 0.986 267 R HN 0.659 nan 8.270 nan 0.000 0.448 268 S N 3.961 119.494 115.700 -0.277 0.000 2.563 268 S HA 0.054 4.527 4.470 0.005 0.000 0.284 268 S C -0.263 174.302 174.600 -0.058 0.000 1.331 268 S CA -0.098 58.055 58.200 -0.078 0.000 1.047 268 S CB 0.062 63.212 63.200 -0.083 0.000 0.859 268 S HN 0.385 nan 8.310 nan 0.000 0.514 269 Y N 0.000 120.220 120.300 -0.133 0.000 2.660 269 Y HA 0.000 4.553 4.550 0.005 0.000 0.201 269 Y CA 0.000 58.035 58.100 -0.108 0.000 1.940 269 Y CB 0.000 38.412 38.460 -0.080 0.000 1.050 269 Y HN 0.000 nan 8.280 nan 0.000 0.758