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 3cdq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRSCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.872 176.300 -0.714 0.000 1.140 1 M CA 0.000 54.770 55.300 -0.883 0.000 0.988 1 M CB 0.000 31.472 32.600 -1.881 0.000 1.302 2 N N 1.573 119.912 118.700 -0.601 0.000 3.116 2 N HA 0.428 5.168 4.740 -0.001 0.000 0.244 2 N C -0.251 175.154 175.510 -0.174 0.000 1.485 2 N CA -0.731 52.195 53.050 -0.207 0.000 0.884 2 N CB 0.235 38.705 38.487 -0.029 0.000 1.415 2 N HN 0.569 nan 8.380 nan 0.000 0.524 3 I N -0.252 120.279 120.570 -0.066 0.000 2.264 3 I HA 0.009 4.178 4.170 -0.001 0.000 0.248 3 I C 1.094 177.038 176.117 -0.288 0.000 1.111 3 I CA 1.376 62.562 61.300 -0.191 0.000 1.382 3 I CB -0.572 37.253 38.000 -0.292 0.000 1.060 3 I HN 0.612 nan 8.210 nan 0.000 0.418 4 F N 0.819 120.703 119.950 -0.110 0.000 2.146 4 F HA -0.148 4.379 4.527 -0.001 0.000 0.298 4 F C 2.518 178.365 175.800 0.079 0.000 1.096 4 F CA 1.705 59.688 58.000 -0.029 0.000 1.275 4 F CB -0.645 38.307 39.000 -0.080 0.000 1.008 4 F HN 0.099 nan 8.300 nan 0.000 0.480 5 E N -0.081 120.175 120.200 0.092 0.000 2.072 5 E HA -0.244 4.105 4.350 -0.001 0.000 0.191 5 E C 2.207 178.749 176.600 -0.098 0.000 0.985 5 E CA 1.231 57.617 56.400 -0.023 0.000 0.801 5 E CB -0.270 29.338 29.700 -0.154 0.000 0.750 5 E HN 0.426 nan 8.360 nan 0.000 0.452 6 M N 0.727 120.190 119.600 -0.228 0.000 2.086 6 M HA -0.190 4.289 4.480 -0.001 0.000 0.261 6 M C 2.075 178.306 176.300 -0.116 0.000 1.067 6 M CA 1.541 56.639 55.300 -0.338 0.000 1.116 6 M CB 0.012 32.372 32.600 -0.400 0.000 1.348 6 M HN 0.107 nan 8.290 nan 0.000 0.407 7 L N -0.263 120.918 121.223 -0.072 0.000 2.156 7 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 7 L C 2.623 179.460 176.870 -0.054 0.000 1.095 7 L CA 0.871 55.670 54.840 -0.069 0.000 0.770 7 L CB -0.553 41.398 42.059 -0.181 0.000 0.914 7 L HN 0.334 nan 8.230 nan 0.000 0.439 8 R N 0.903 121.403 120.500 -0.000 0.000 2.096 8 R HA -0.139 4.200 4.340 -0.001 0.000 0.235 8 R C 1.965 178.244 176.300 -0.035 0.000 1.127 8 R CA 1.632 57.677 56.100 -0.092 0.000 0.968 8 R CB -0.508 29.789 30.300 -0.005 0.000 0.861 8 R HN 0.282 nan 8.270 nan 0.000 0.440 9 I N 0.358 120.944 120.570 0.028 0.000 2.286 9 I HA -0.210 3.960 4.170 -0.001 0.000 0.245 9 I C 1.336 177.510 176.117 0.095 0.000 1.104 9 I CA 1.461 62.809 61.300 0.080 0.000 1.397 9 I CB -0.243 37.867 38.000 0.182 0.000 1.072 9 I HN 0.177 nan 8.210 nan 0.000 0.417 10 D N 0.353 120.832 120.400 0.131 0.000 2.183 10 D HA -0.111 4.528 4.640 -0.001 0.000 0.203 10 D C 2.005 178.358 176.300 0.088 0.000 0.969 10 D CA 0.983 55.063 54.000 0.132 0.000 0.842 10 D CB -0.013 40.899 40.800 0.187 0.000 0.957 10 D HN 0.351 nan 8.370 nan 0.000 0.484 11 E N 0.130 120.359 120.200 0.048 0.000 2.307 11 E HA 0.211 4.560 4.350 -0.001 0.000 0.195 11 E C 1.369 177.980 176.600 0.017 0.000 0.975 11 E CA 0.417 56.856 56.400 0.066 0.000 0.878 11 E CB 0.699 30.440 29.700 0.068 0.000 0.845 11 E HN 0.172 nan 8.360 nan 0.000 0.488 12 G N 1.692 110.471 108.800 -0.035 0.000 2.796 12 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.226 12 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.226 12 G C -0.805 174.040 174.900 -0.093 0.000 1.381 12 G CA -0.047 45.013 45.100 -0.066 0.000 0.867 12 G HN 0.215 nan 8.290 nan 0.000 0.552 13 L N -0.737 120.425 121.223 -0.101 0.000 2.438 13 L HA 0.948 5.287 4.340 -0.001 0.000 0.270 13 L C -0.265 176.546 176.870 -0.098 0.000 0.972 13 L CA -0.726 54.063 54.840 -0.085 0.000 0.831 13 L CB 2.129 44.143 42.059 -0.074 0.000 1.273 13 L HN 0.881 nan 8.230 nan 0.000 0.405 14 R N 3.749 124.210 120.500 -0.064 0.000 2.574 14 R HA 0.532 4.871 4.340 -0.001 0.000 0.288 14 R C -0.027 176.308 176.300 0.059 0.000 1.004 14 R CA -0.467 55.589 56.100 -0.072 0.000 0.895 14 R CB 1.726 31.845 30.300 -0.302 0.000 1.191 14 R HN 0.796 nan 8.270 nan 0.000 0.444 15 L N 1.596 122.845 121.223 0.043 0.000 2.567 15 L HA 0.293 4.632 4.340 -0.001 0.000 0.225 15 L C 0.387 177.305 176.870 0.081 0.000 1.119 15 L CA 0.363 55.239 54.840 0.060 0.000 0.871 15 L CB 0.065 42.143 42.059 0.031 0.000 1.036 15 L HN 0.341 nan 8.230 nan 0.000 0.459 16 K N 0.563 121.027 120.400 0.106 0.000 2.259 16 K HA 0.468 4.787 4.320 -0.001 0.000 0.249 16 K C -0.262 176.465 176.600 0.211 0.000 0.942 16 K CA -0.675 55.683 56.287 0.118 0.000 0.816 16 K CB 1.839 34.390 32.500 0.086 0.000 1.155 16 K HN -0.146 nan 8.250 nan 0.000 0.428 17 I N 4.988 125.655 120.570 0.161 0.000 2.826 17 I HA -0.047 4.122 4.170 -0.001 0.000 0.295 17 I C -0.217 176.077 176.117 0.294 0.000 1.213 17 I CA 0.570 61.977 61.300 0.177 0.000 1.436 17 I CB -0.154 37.880 38.000 0.057 0.000 1.348 17 I HN 0.603 nan 8.210 nan 0.000 0.570 18 Y N 4.380 124.779 120.300 0.165 0.000 2.644 18 Y HA 0.609 5.158 4.550 -0.001 0.000 0.338 18 Y C -1.124 174.880 175.900 0.173 0.000 1.119 18 Y CA -1.537 56.656 58.100 0.154 0.000 1.060 18 Y CB 0.981 39.495 38.460 0.090 0.000 1.294 18 Y HN 0.241 nan 8.280 nan 0.000 0.472 19 K N 2.571 123.072 120.400 0.169 0.000 2.183 19 K HA 0.176 4.495 4.320 -0.001 0.000 0.274 19 K C -0.867 175.763 176.600 0.050 0.000 1.009 19 K CA -0.714 55.554 56.287 -0.031 0.000 0.888 19 K CB 1.121 33.571 32.500 -0.084 0.000 1.078 19 K HN 0.849 nan 8.250 nan 0.000 0.459 20 D N 0.868 121.230 120.400 -0.063 0.000 2.398 20 D HA -0.078 4.561 4.640 -0.001 0.000 0.264 20 D C 1.212 177.513 176.300 0.003 0.000 1.263 20 D CA -0.157 53.871 54.000 0.047 0.000 1.037 20 D CB -0.093 40.720 40.800 0.023 0.000 1.101 20 D HN 0.549 nan 8.370 nan 0.000 0.551 21 T N -3.125 111.441 114.554 0.021 0.000 2.881 21 T HA -0.145 4.204 4.350 -0.001 0.000 0.270 21 T C 1.100 175.738 174.700 -0.103 0.000 1.068 21 T CA 0.949 63.039 62.100 -0.017 0.000 1.131 21 T CB -0.251 68.628 68.868 0.019 0.000 0.871 21 T HN 0.387 nan 8.240 nan 0.000 0.479 22 E N 0.930 121.008 120.200 -0.203 0.000 2.479 22 E HA 0.245 4.595 4.350 -0.001 0.000 0.193 22 E C 1.565 177.773 176.600 -0.654 0.000 1.049 22 E CA 0.535 56.687 56.400 -0.413 0.000 0.870 22 E CB 0.118 29.498 29.700 -0.533 0.000 0.944 22 E HN 0.755 nan 8.360 nan 0.000 0.492 23 G N 1.188 109.714 108.800 -0.456 0.000 2.132 23 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.234 23 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.234 23 G C -0.130 174.518 174.900 -0.420 0.000 0.989 23 G CA -0.039 44.823 45.100 -0.398 0.000 0.676 23 G HN 0.299 nan 8.290 nan 0.000 0.522 24 Y N -0.642 119.533 120.300 -0.208 0.000 2.334 24 Y HA 0.557 5.106 4.550 -0.001 0.000 0.328 24 Y C 0.949 176.680 175.900 -0.283 0.000 1.130 24 Y CA -1.515 56.432 58.100 -0.255 0.000 1.163 24 Y CB 0.892 39.268 38.460 -0.140 0.000 1.207 24 Y HN 0.165 nan 8.280 nan 0.000 0.471 25 Y N 2.035 122.379 120.300 0.073 0.000 2.632 25 Y HA 0.108 4.657 4.550 -0.001 0.000 0.329 25 Y C 0.490 176.306 175.900 -0.140 0.000 1.174 25 Y CA 0.409 58.479 58.100 -0.051 0.000 1.469 25 Y CB 0.351 38.801 38.460 -0.016 0.000 1.242 25 Y HN 0.544 nan 8.280 nan 0.000 0.540 26 T N 4.679 119.131 114.554 -0.170 0.000 2.864 26 T HA 0.685 5.034 4.350 -0.001 0.000 0.299 26 T C -1.206 173.275 174.700 -0.364 0.000 1.166 26 T CA -0.743 61.147 62.100 -0.349 0.000 1.007 26 T CB 2.131 70.596 68.868 -0.672 0.000 1.219 26 T HN 0.550 nan 8.240 nan 0.000 0.506 27 I N -0.624 119.918 120.570 -0.046 0.000 3.149 27 I HA 0.556 4.725 4.170 -0.001 0.000 0.310 27 I C 0.530 176.837 176.117 0.317 0.000 1.343 27 I CA 0.259 61.695 61.300 0.227 0.000 0.955 27 I CB 1.625 39.726 38.000 0.168 0.000 1.309 27 I HN 0.934 nan 8.210 nan 0.000 0.478 28 G N 3.793 112.764 108.800 0.286 0.000 2.550 28 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.277 28 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.277 28 G C -0.190 174.814 174.900 0.172 0.000 1.190 28 G CA 0.331 45.540 45.100 0.182 0.000 0.971 28 G HN 0.707 nan 8.290 nan 0.000 0.559 29 I N 2.757 123.381 120.570 0.090 0.000 2.318 29 I HA 0.465 4.634 4.170 -0.001 0.000 0.285 29 I C 1.416 177.645 176.117 0.186 0.000 1.127 29 I CA 0.955 62.222 61.300 -0.055 0.000 1.243 29 I CB 0.203 37.831 38.000 -0.620 0.000 1.498 29 I HN 1.772 nan 8.210 nan 0.000 0.535 30 G N 3.014 111.999 108.800 0.308 0.000 2.198 30 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.260 30 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.260 30 G C 0.193 175.252 174.900 0.265 0.000 1.025 30 G CA 0.038 45.355 45.100 0.361 0.000 0.769 30 G HN 0.744 nan 8.290 nan 0.000 0.507 31 H N 0.298 119.461 119.070 0.155 0.000 2.911 31 H HA 0.490 5.045 4.556 -0.001 0.000 0.273 31 H C 0.956 176.282 175.328 -0.003 0.000 1.157 31 H CA -0.893 55.193 56.048 0.063 0.000 1.402 31 H CB 0.287 30.108 29.762 0.098 0.000 1.463 31 H HN 0.247 nan 8.280 nan 0.000 0.475 32 L N 6.792 127.798 121.223 -0.362 0.000 2.499 32 L HA -0.043 4.296 4.340 -0.001 0.000 0.273 32 L C 0.146 176.852 176.870 -0.274 0.000 1.195 32 L CA 0.509 55.196 54.840 -0.256 0.000 0.882 32 L CB 0.349 42.274 42.059 -0.224 0.000 1.133 32 L HN 0.928 nan 8.230 nan 0.000 0.483 33 L N 3.875 125.055 121.223 -0.072 0.000 2.200 33 L HA 0.126 4.465 4.340 -0.001 0.000 0.200 33 L C 0.915 177.775 176.870 -0.017 0.000 1.072 33 L CA 0.588 55.434 54.840 0.010 0.000 0.787 33 L CB 0.097 42.203 42.059 0.078 0.000 0.957 33 L HN 0.746 nan 8.230 nan 0.000 0.459 34 T N -2.087 112.460 114.554 -0.012 0.000 2.830 34 T HA 0.202 4.551 4.350 -0.001 0.000 0.322 34 T C -0.341 174.282 174.700 -0.129 0.000 1.501 34 T CA -0.642 61.429 62.100 -0.050 0.000 1.036 34 T CB 1.612 70.492 68.868 0.021 0.000 1.379 34 T HN -0.034 nan 8.240 nan 0.000 0.493 35 K N 0.915 121.156 120.400 -0.264 0.000 2.379 35 K HA 0.171 4.490 4.320 -0.001 0.000 0.194 35 K C 0.995 177.484 176.600 -0.186 0.000 1.031 35 K CA 0.072 56.036 56.287 -0.537 0.000 1.037 35 K CB 0.274 32.356 32.500 -0.696 0.000 0.824 35 K HN 0.576 nan 8.250 nan 0.000 0.516 36 S N 2.543 118.213 115.700 -0.050 0.000 2.560 36 S HA 0.066 4.535 4.470 -0.001 0.000 0.284 36 S C -1.638 173.041 174.600 0.133 0.000 1.327 36 S CA -1.158 57.064 58.200 0.038 0.000 1.055 36 S CB 0.643 63.867 63.200 0.040 0.000 0.868 36 S HN 0.010 nan 8.310 nan 0.000 0.506 37 P HA 0.089 nan 4.420 nan 0.000 0.252 37 P C -0.110 177.355 177.300 0.275 0.000 1.265 37 P CA 0.070 63.261 63.100 0.151 0.000 0.775 37 P CB -0.179 31.574 31.700 0.089 0.000 1.128 38 S N 0.641 116.499 115.700 0.263 0.000 2.420 38 S HA 0.228 4.697 4.470 -0.001 0.000 0.313 38 S C 0.969 175.601 174.600 0.054 0.000 1.079 38 S CA -0.714 57.586 58.200 0.166 0.000 1.104 38 S CB 0.288 63.531 63.200 0.073 0.000 0.969 38 S HN -0.110 nan 8.310 nan 0.000 0.471 39 L N 6.353 127.518 121.223 -0.097 0.000 2.131 39 L HA -0.046 4.293 4.340 -0.001 0.000 0.210 39 L C 1.750 178.450 176.870 -0.283 0.000 1.092 39 L CA 1.899 56.435 54.840 -0.506 0.000 0.759 39 L CB -0.714 41.159 42.059 -0.310 0.000 0.903 39 L HN 0.714 nan 8.230 nan 0.000 0.435 40 N N 0.664 119.289 118.700 -0.125 0.000 2.106 40 N HA -0.153 4.586 4.740 -0.001 0.000 0.188 40 N C 1.889 177.358 175.510 -0.068 0.000 1.029 40 N CA 1.666 54.669 53.050 -0.078 0.000 0.848 40 N CB -1.023 37.443 38.487 -0.035 0.000 1.007 40 N HN 0.442 nan 8.380 nan 0.000 0.423 41 A N 1.206 123.999 122.820 -0.044 0.000 1.908 41 A HA 0.071 4.390 4.320 -0.001 0.000 0.218 41 A C 2.441 180.002 177.584 -0.038 0.000 1.181 41 A CA 2.130 54.154 52.037 -0.022 0.000 0.627 41 A CB -0.974 18.033 19.000 0.011 0.000 0.818 41 A HN 0.395 nan 8.150 nan 0.000 0.445 42 A N -0.342 122.425 122.820 -0.088 0.000 1.902 42 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 42 A C 2.116 179.647 177.584 -0.089 0.000 1.181 42 A CA 1.908 53.886 52.037 -0.099 0.000 0.623 42 A CB -0.410 18.418 19.000 -0.287 0.000 0.818 42 A HN 0.543 nan 8.150 nan 0.000 0.443 43 K N -0.477 119.853 120.400 -0.117 0.000 2.097 43 K HA -0.097 4.223 4.320 -0.001 0.000 0.205 43 K C 2.468 179.045 176.600 -0.039 0.000 1.050 43 K CA 1.313 57.555 56.287 -0.075 0.000 0.938 43 K CB -0.185 32.268 32.500 -0.078 0.000 0.718 43 K HN 0.475 nan 8.250 nan 0.000 0.442 44 S N 0.931 116.611 115.700 -0.035 0.000 2.368 44 S HA -0.161 4.308 4.470 -0.001 0.000 0.225 44 S C 1.800 176.396 174.600 -0.006 0.000 1.030 44 S CA 1.192 59.381 58.200 -0.018 0.000 0.999 44 S CB -0.116 63.075 63.200 -0.015 0.000 0.844 44 S HN 0.186 nan 8.310 nan 0.000 0.459 45 E N 0.926 121.125 120.200 -0.002 0.000 2.077 45 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 45 E C 2.081 178.699 176.600 0.030 0.000 0.989 45 E CA 0.965 57.376 56.400 0.018 0.000 0.800 45 E CB -0.709 29.007 29.700 0.027 0.000 0.746 45 E HN 0.496 nan 8.360 nan 0.000 0.452 46 L N 2.029 123.265 121.223 0.021 0.000 1.989 46 L HA -0.205 4.134 4.340 -0.001 0.000 0.211 46 L C 1.587 178.461 176.870 0.007 0.000 1.071 46 L CA 2.026 56.879 54.840 0.022 0.000 0.749 46 L CB -0.669 41.397 42.059 0.012 0.000 0.890 46 L HN -0.068 nan 8.230 nan 0.000 0.431 47 D N -0.305 120.096 120.400 0.001 0.000 2.104 47 D HA -0.256 4.383 4.640 -0.001 0.000 0.194 47 D C 2.165 178.465 176.300 0.000 0.000 0.994 47 D CA 1.684 55.683 54.000 -0.002 0.000 0.830 47 D CB -0.150 40.647 40.800 -0.005 0.000 0.959 47 D HN 0.413 nan 8.370 nan 0.000 0.452 48 K N 0.563 120.966 120.400 0.004 0.000 2.103 48 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 48 K C 1.926 178.530 176.600 0.007 0.000 1.048 48 K CA 1.442 57.733 56.287 0.007 0.000 0.930 48 K CB -0.059 32.448 32.500 0.011 0.000 0.716 48 K HN 0.055 nan 8.250 nan 0.000 0.444 49 A N 0.771 123.596 122.820 0.009 0.000 1.897 49 A HA -0.054 4.265 4.320 -0.001 0.000 0.215 49 A C 1.957 179.527 177.584 -0.024 0.000 1.181 49 A CA 1.133 53.167 52.037 -0.004 0.000 0.620 49 A CB -0.283 18.709 19.000 -0.013 0.000 0.821 49 A HN 0.293 nan 8.150 nan 0.000 0.443 50 I N -1.576 118.981 120.570 -0.021 0.000 2.703 50 I HA 0.119 4.289 4.170 -0.001 0.000 0.259 50 I C 1.827 177.938 176.117 -0.010 0.000 1.151 50 I CA 1.449 62.737 61.300 -0.019 0.000 1.470 50 I CB -1.450 36.542 38.000 -0.015 0.000 1.112 50 I HN 0.535 nan 8.210 nan 0.000 0.437 51 G N 2.475 111.272 108.800 -0.006 0.000 2.130 51 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.216 51 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.216 51 G C 0.375 175.273 174.900 -0.003 0.000 0.999 51 G CA 0.345 45.443 45.100 -0.003 0.000 0.686 51 G HN 0.595 nan 8.290 nan 0.000 0.515 52 R N -1.881 118.617 120.500 -0.003 0.000 2.762 52 R HA 0.543 4.883 4.340 -0.001 0.000 0.271 52 R C -1.408 174.891 176.300 -0.003 0.000 1.038 52 R CA -0.981 55.117 56.100 -0.002 0.000 0.906 52 R CB 0.132 30.431 30.300 -0.002 0.000 1.259 52 R HN -0.010 nan 8.270 nan 0.000 0.457 53 N N -0.061 118.638 118.700 -0.003 0.000 2.415 53 N HA 0.223 4.963 4.740 -0.001 0.000 0.246 53 N C -0.193 175.315 175.510 -0.003 0.000 1.078 53 N CA -0.306 52.742 53.050 -0.004 0.000 0.942 53 N CB 0.860 39.345 38.487 -0.004 0.000 1.140 53 N HN 0.509 nan 8.380 nan 0.000 0.501 54 C N 1.208 120.506 119.300 -0.003 0.000 2.551 54 C HA 0.201 4.660 4.460 -0.001 0.000 0.277 54 C C 1.172 176.161 174.990 -0.001 0.000 1.349 54 C CA -0.273 58.745 59.018 -0.001 0.000 1.750 54 C CB -1.318 26.422 27.740 0.002 0.000 2.058 54 C HN 0.965 nan 8.230 nan 0.000 0.518 55 N N 0.047 118.743 118.700 -0.006 0.000 2.754 55 N HA -0.134 4.606 4.740 -0.001 0.000 0.248 55 N C 0.671 176.177 175.510 -0.006 0.000 1.093 55 N CA 1.439 54.484 53.050 -0.008 0.000 0.699 55 N CB -1.446 37.039 38.487 -0.003 0.000 1.016 55 N HN 0.956 nan 8.380 nan 0.000 0.552 56 G N -2.320 106.475 108.800 -0.008 0.000 2.166 56 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.260 56 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.260 56 G C 0.177 175.089 174.900 0.020 0.000 0.986 56 G CA 1.064 46.163 45.100 -0.002 0.000 0.683 56 G HN 1.480 nan 8.290 nan 0.000 0.527 57 V N 0.579 120.504 119.914 0.019 0.000 2.876 57 V HA 0.887 5.007 4.120 -0.001 0.000 0.312 57 V C -0.097 176.011 176.094 0.024 0.000 1.085 57 V CA -0.490 61.827 62.300 0.028 0.000 0.945 57 V CB 2.043 33.880 31.823 0.023 0.000 1.017 57 V HN 1.005 nan 8.190 nan 0.000 0.428 58 I N 2.235 122.823 120.570 0.030 0.000 3.174 58 I HA 0.841 5.010 4.170 -0.001 0.000 0.313 58 I C -0.002 176.129 176.117 0.022 0.000 1.155 58 I CA -0.556 60.758 61.300 0.024 0.000 0.977 58 I CB 2.304 40.320 38.000 0.027 0.000 1.248 58 I HN 0.738 nan 8.210 nan 0.000 0.453 59 T N -1.101 113.464 114.554 0.017 0.000 2.902 59 T HA 0.296 4.645 4.350 -0.001 0.000 0.280 59 T C 0.747 175.458 174.700 0.019 0.000 0.992 59 T CA -0.535 61.574 62.100 0.015 0.000 1.015 59 T CB 1.709 70.583 68.868 0.010 0.000 1.044 59 T HN 0.906 nan 8.240 nan 0.000 0.520 60 K N 0.143 120.552 120.400 0.016 0.000 2.097 60 K HA -0.158 4.161 4.320 -0.001 0.000 0.206 60 K C 1.267 177.882 176.600 0.026 0.000 1.049 60 K CA 1.721 58.019 56.287 0.019 0.000 0.933 60 K CB -0.353 32.153 32.500 0.011 0.000 0.717 60 K HN 0.638 nan 8.250 nan 0.000 0.442 61 D N 0.746 121.157 120.400 0.019 0.000 2.144 61 D HA -0.109 4.530 4.640 -0.001 0.000 0.200 61 D C 1.607 177.923 176.300 0.027 0.000 0.978 61 D CA 1.097 55.109 54.000 0.020 0.000 0.833 61 D CB 0.131 40.937 40.800 0.010 0.000 0.961 61 D HN 0.337 nan 8.370 nan 0.000 0.470 62 E N 0.210 120.423 120.200 0.022 0.000 2.106 62 E HA -0.105 4.244 4.350 -0.001 0.000 0.192 62 E C 2.082 178.701 176.600 0.033 0.000 0.984 62 E CA 0.880 57.292 56.400 0.019 0.000 0.806 62 E CB -0.057 29.649 29.700 0.010 0.000 0.750 62 E HN 0.215 nan 8.360 nan 0.000 0.458 63 A N 1.515 124.362 122.820 0.046 0.000 1.902 63 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 63 A C 1.908 179.571 177.584 0.132 0.000 1.181 63 A CA 1.530 53.609 52.037 0.070 0.000 0.623 63 A CB -0.385 18.648 19.000 0.055 0.000 0.818 63 A HN 0.156 nan 8.150 nan 0.000 0.443 64 E N -0.647 119.630 120.200 0.128 0.000 2.208 64 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 64 E C 2.051 178.763 176.600 0.186 0.000 0.988 64 E CA 0.982 57.504 56.400 0.203 0.000 0.828 64 E CB -0.058 29.718 29.700 0.127 0.000 0.763 64 E HN 0.612 nan 8.360 nan 0.000 0.478 65 K N 0.988 121.452 120.400 0.107 0.000 2.025 65 K HA -0.118 4.201 4.320 -0.001 0.000 0.207 65 K C 2.115 178.776 176.600 0.101 0.000 1.049 65 K CA 0.795 57.127 56.287 0.075 0.000 0.933 65 K CB -0.015 32.506 32.500 0.034 0.000 0.714 65 K HN 0.106 nan 8.250 nan 0.000 0.438 66 L N 0.223 121.498 121.223 0.088 0.000 2.042 66 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 66 L C 2.418 179.451 176.870 0.272 0.000 1.076 66 L CA 1.404 56.278 54.840 0.056 0.000 0.749 66 L CB -0.473 41.518 42.059 -0.113 0.000 0.893 66 L HN 0.246 nan 8.230 nan 0.000 0.432 67 F N 0.955 121.005 119.950 0.167 0.000 2.095 67 F HA -0.298 4.228 4.527 -0.001 0.000 0.298 67 F C 2.486 178.488 175.800 0.337 0.000 1.104 67 F CA 1.353 59.524 58.000 0.284 0.000 1.232 67 F CB -0.026 39.124 39.000 0.252 0.000 0.987 67 F HN 0.187 nan 8.300 nan 0.000 0.475 68 N N 0.548 119.378 118.700 0.216 0.000 2.166 68 N HA -0.202 4.538 4.740 -0.001 0.000 0.186 68 N C 1.667 177.260 175.510 0.138 0.000 1.019 68 N CA 1.543 54.681 53.050 0.148 0.000 0.856 68 N CB -0.546 37.972 38.487 0.052 0.000 0.993 68 N HN 0.537 nan 8.380 nan 0.000 0.426 69 Q N 0.297 120.180 119.800 0.138 0.000 2.079 69 Q HA -0.090 4.249 4.340 -0.001 0.000 0.200 69 Q C 1.031 177.114 176.000 0.138 0.000 0.974 69 Q CA 1.010 56.881 55.803 0.114 0.000 0.840 69 Q CB 0.020 28.813 28.738 0.092 0.000 0.898 69 Q HN 0.323 nan 8.270 nan 0.000 0.430 70 D N -0.024 120.510 120.400 0.224 0.000 2.144 70 D HA -0.103 4.536 4.640 -0.001 0.000 0.200 70 D C 1.967 178.414 176.300 0.244 0.000 0.978 70 D CA 0.803 54.951 54.000 0.246 0.000 0.833 70 D CB -0.042 40.993 40.800 0.392 0.000 0.961 70 D HN 0.036 nan 8.370 nan 0.000 0.470 71 V N 0.978 120.999 119.914 0.179 0.000 2.358 71 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 71 V C 2.112 178.203 176.094 -0.006 0.000 1.047 71 V CA 1.768 64.062 62.300 -0.011 0.000 1.035 71 V CB -0.442 31.093 31.823 -0.479 0.000 0.658 71 V HN 0.090 nan 8.190 nan 0.000 0.452 72 D N 0.353 120.771 120.400 0.031 0.000 2.104 72 D HA -0.190 4.449 4.640 -0.001 0.000 0.194 72 D C 2.129 178.435 176.300 0.010 0.000 0.994 72 D CA 1.692 55.708 54.000 0.026 0.000 0.830 72 D CB -0.176 40.652 40.800 0.047 0.000 0.959 72 D HN 0.370 nan 8.370 nan 0.000 0.452 73 A N 0.358 123.194 122.820 0.026 0.000 1.908 73 A HA -0.012 4.307 4.320 -0.001 0.000 0.218 73 A C 2.365 179.939 177.584 -0.017 0.000 1.181 73 A CA 2.321 54.361 52.037 0.004 0.000 0.627 73 A CB -1.108 17.897 19.000 0.009 0.000 0.818 73 A HN 0.343 nan 8.150 nan 0.000 0.445 74 A N -0.616 122.205 122.820 0.002 0.000 1.877 74 A HA 0.003 4.322 4.320 -0.001 0.000 0.216 74 A C 2.247 179.787 177.584 -0.074 0.000 1.186 74 A CA 1.814 53.845 52.037 -0.010 0.000 0.620 74 A CB -0.953 18.098 19.000 0.084 0.000 0.822 74 A HN 0.392 nan 8.150 nan 0.000 0.443 75 V N 0.267 120.128 119.914 -0.089 0.000 2.295 75 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 75 V C 2.744 178.733 176.094 -0.175 0.000 1.049 75 V CA 2.031 64.226 62.300 -0.176 0.000 1.024 75 V CB -0.812 30.938 31.823 -0.122 0.000 0.648 75 V HN 0.445 nan 8.190 nan 0.000 0.447 76 R N 0.606 121.049 120.500 -0.095 0.000 2.081 76 R HA -0.098 4.241 4.340 -0.001 0.000 0.235 76 R C 2.444 178.697 176.300 -0.078 0.000 1.131 76 R CA 1.533 57.590 56.100 -0.072 0.000 0.960 76 R CB -1.524 28.755 30.300 -0.036 0.000 0.856 76 R HN 0.573 nan 8.270 nan 0.000 0.436 77 G N 1.243 109.998 108.800 -0.074 0.000 2.459 77 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.217 77 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.217 77 G C 1.668 176.516 174.900 -0.087 0.000 1.183 77 G CA 0.697 45.757 45.100 -0.067 0.000 0.776 77 G HN 0.242 nan 8.290 nan 0.000 0.552 78 I N 0.487 120.976 120.570 -0.135 0.000 2.151 78 I HA -0.196 3.974 4.170 -0.001 0.000 0.243 78 I C 2.680 178.708 176.117 -0.149 0.000 1.080 78 I CA 0.940 62.138 61.300 -0.170 0.000 1.339 78 I CB -0.161 37.638 38.000 -0.336 0.000 1.039 78 I HN 0.133 nan 8.210 nan 0.000 0.409 79 L N -0.101 121.019 121.223 -0.172 0.000 2.201 79 L HA -0.143 4.197 4.340 -0.001 0.000 0.212 79 L C 2.450 179.293 176.870 -0.045 0.000 1.105 79 L CA 1.092 55.874 54.840 -0.098 0.000 0.775 79 L CB -0.486 41.520 42.059 -0.088 0.000 0.913 79 L HN 0.201 nan 8.230 nan 0.000 0.440 80 R N -0.767 119.705 120.500 -0.047 0.000 2.246 80 R HA 0.033 4.372 4.340 -0.001 0.000 0.199 80 R C 0.858 177.146 176.300 -0.020 0.000 0.984 80 R CA -0.058 56.026 56.100 -0.027 0.000 1.015 80 R CB -0.189 30.095 30.300 -0.027 0.000 0.930 80 R HN 0.216 nan 8.270 nan 0.000 0.475 81 N N 1.139 119.824 118.700 -0.025 0.000 2.430 81 N HA 0.063 4.803 4.740 -0.001 0.000 0.265 81 N C 0.482 175.990 175.510 -0.002 0.000 1.100 81 N CA 0.084 53.125 53.050 -0.015 0.000 0.961 81 N CB 1.579 40.054 38.487 -0.019 0.000 1.075 81 N HN 0.088 nan 8.380 nan 0.000 0.478 82 A N 4.479 127.301 122.820 0.002 0.000 2.019 82 A HA -0.104 4.215 4.320 -0.001 0.000 0.219 82 A C 1.913 179.505 177.584 0.014 0.000 1.164 82 A CA 1.177 53.219 52.037 0.008 0.000 0.644 82 A CB -0.004 18.999 19.000 0.006 0.000 0.805 82 A HN 0.574 nan 8.150 nan 0.000 0.449 83 K N -0.507 119.902 120.400 0.014 0.000 2.166 83 K HA 0.245 4.564 4.320 -0.001 0.000 0.201 83 K C 1.735 178.352 176.600 0.028 0.000 1.052 83 K CA 0.726 57.025 56.287 0.020 0.000 0.969 83 K CB -0.421 32.091 32.500 0.020 0.000 0.761 83 K HN 0.534 nan 8.250 nan 0.000 0.459 84 L N 0.394 121.631 121.223 0.024 0.000 2.127 84 L HA 0.033 4.372 4.340 -0.001 0.000 0.203 84 L C 2.446 179.356 176.870 0.067 0.000 1.080 84 L CA 0.753 55.615 54.840 0.037 0.000 0.768 84 L CB -0.333 41.730 42.059 0.008 0.000 0.924 84 L HN 0.088 nan 8.230 nan 0.000 0.444 85 K N 0.740 121.169 120.400 0.048 0.000 2.044 85 K HA -0.190 4.129 4.320 -0.001 0.000 0.210 85 K C -0.586 176.086 176.600 0.121 0.000 1.049 85 K CA 1.794 58.129 56.287 0.080 0.000 0.927 85 K CB -0.774 31.754 32.500 0.046 0.000 0.713 85 K HN 0.172 nan 8.250 nan 0.000 0.443 86 P HA -0.116 nan 4.420 nan 0.000 0.218 86 P C 1.330 178.681 177.300 0.085 0.000 1.149 86 P CA 0.911 64.053 63.100 0.071 0.000 0.817 86 P CB 0.079 31.805 31.700 0.043 0.000 0.785 87 V N -1.246 118.729 119.914 0.100 0.000 2.283 87 V HA -0.249 3.870 4.120 -0.001 0.000 0.243 87 V C 2.369 178.555 176.094 0.153 0.000 1.039 87 V CA 1.605 63.970 62.300 0.108 0.000 1.016 87 V CB -1.477 30.407 31.823 0.102 0.000 0.650 87 V HN 0.011 nan 8.190 nan 0.000 0.449 88 Y N 1.466 121.798 120.300 0.053 0.000 2.151 88 Y HA -0.302 4.246 4.550 -0.003 0.000 0.284 88 Y C 2.366 178.296 175.900 0.050 0.000 1.166 88 Y CA 2.165 60.298 58.100 0.055 0.000 1.163 88 Y CB -0.210 38.272 38.460 0.037 0.000 0.974 88 Y HN 0.307 nan 8.280 nan 0.000 0.511 89 D N -0.802 119.681 120.400 0.139 0.000 2.218 89 D HA -0.162 4.478 4.640 -0.001 0.000 0.204 89 D C 2.360 178.657 176.300 -0.005 0.000 0.976 89 D CA 1.562 55.591 54.000 0.048 0.000 0.853 89 D CB -0.367 40.485 40.800 0.086 0.000 0.939 89 D HN 0.489 nan 8.370 nan 0.000 0.481 90 S N -0.702 115.012 115.700 0.022 0.000 2.496 90 S HA 0.035 4.504 4.470 -0.001 0.000 0.224 90 S C 0.962 175.590 174.600 0.046 0.000 0.996 90 S CA -0.152 58.068 58.200 0.032 0.000 0.927 90 S CB -0.130 63.099 63.200 0.048 0.000 0.774 90 S HN 0.086 nan 8.310 nan 0.000 0.524 91 L N 2.786 124.013 121.223 0.007 0.000 2.375 91 L HA 0.404 4.744 4.340 -0.001 0.000 0.271 91 L C 0.181 177.008 176.870 -0.073 0.000 1.107 91 L CA -0.919 53.932 54.840 0.019 0.000 0.806 91 L CB 0.604 42.671 42.059 0.013 0.000 1.146 91 L HN 0.337 nan 8.230 nan 0.000 0.447 92 D N 0.917 121.284 120.400 -0.054 0.000 2.371 92 D HA 0.229 4.868 4.640 -0.001 0.000 0.242 92 D C 0.956 177.166 176.300 -0.150 0.000 1.218 92 D CA -0.060 53.883 54.000 -0.094 0.000 0.945 92 D CB 0.871 41.612 40.800 -0.099 0.000 1.137 92 D HN 0.543 nan 8.370 nan 0.000 0.464 93 A N 0.382 123.126 122.820 -0.126 0.000 1.908 93 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 93 A C 2.148 179.642 177.584 -0.150 0.000 1.181 93 A CA 1.566 53.534 52.037 -0.114 0.000 0.627 93 A CB -1.054 17.920 19.000 -0.043 0.000 0.818 93 A HN 0.441 nan 8.150 nan 0.000 0.445 94 V N -0.217 119.556 119.914 -0.235 0.000 2.270 94 V HA -0.243 3.877 4.120 -0.001 0.000 0.245 94 V C 2.604 178.400 176.094 -0.497 0.000 1.043 94 V CA 2.212 64.232 62.300 -0.466 0.000 1.014 94 V CB -0.785 30.641 31.823 -0.662 0.000 0.645 94 V HN 0.526 nan 8.190 nan 0.000 0.447 95 R N -0.001 120.267 120.500 -0.387 0.000 2.120 95 R HA -0.112 4.227 4.340 -0.001 0.000 0.234 95 R C 2.511 178.678 176.300 -0.222 0.000 1.123 95 R CA 1.485 57.389 56.100 -0.327 0.000 0.975 95 R CB -0.415 29.771 30.300 -0.189 0.000 0.866 95 R HN 0.459 nan 8.270 nan 0.000 0.446 96 S N 0.229 115.825 115.700 -0.172 0.000 2.399 96 S HA -0.168 4.302 4.470 -0.001 0.000 0.231 96 S C 2.052 176.645 174.600 -0.011 0.000 1.022 96 S CA 1.087 59.227 58.200 -0.100 0.000 0.983 96 S CB -0.221 62.786 63.200 -0.323 0.000 0.803 96 S HN 0.449 nan 8.310 nan 0.000 0.480 97 C N 1.674 120.908 119.300 -0.109 0.000 2.425 97 C HA 0.035 4.495 4.460 -0.001 0.000 0.277 97 C C 3.023 177.916 174.990 -0.161 0.000 1.280 97 C CA 0.384 59.358 59.018 -0.074 0.000 1.744 97 C CB -1.538 26.192 27.740 -0.016 0.000 1.989 97 C HN 0.683 nan 8.230 nan 0.000 0.491 98 A N 0.075 122.670 122.820 -0.374 0.000 1.933 98 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 98 A C 2.029 179.406 177.584 -0.345 0.000 1.175 98 A CA 1.591 53.271 52.037 -0.595 0.000 0.628 98 A CB -0.555 17.544 19.000 -1.502 0.000 0.814 98 A HN 0.511 nan 8.150 nan 0.000 0.444 99 L N -0.171 120.993 121.223 -0.098 0.000 2.093 99 L HA -0.037 4.302 4.340 -0.001 0.000 0.208 99 L C 2.192 179.113 176.870 0.083 0.000 1.085 99 L CA 1.536 56.491 54.840 0.193 0.000 0.755 99 L CB -0.346 41.913 42.059 0.333 0.000 0.904 99 L HN 0.426 nan 8.230 nan 0.000 0.435 100 I N -0.304 120.305 120.570 0.065 0.000 2.226 100 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 100 I C 2.386 178.527 176.117 0.041 0.000 1.100 100 I CA 1.361 62.682 61.300 0.035 0.000 1.374 100 I CB -0.621 37.386 38.000 0.012 0.000 1.057 100 I HN 0.441 nan 8.210 nan 0.000 0.413 101 N N 1.379 120.082 118.700 0.006 0.000 2.069 101 N HA -0.212 4.527 4.740 -0.001 0.000 0.191 101 N C 1.978 177.547 175.510 0.098 0.000 1.031 101 N CA 1.853 54.927 53.050 0.041 0.000 0.852 101 N CB -0.118 38.388 38.487 0.030 0.000 1.018 101 N HN 0.280 nan 8.380 nan 0.000 0.423 102 M N 0.037 119.647 119.600 0.017 0.000 2.108 102 M HA -0.143 4.336 4.480 -0.001 0.000 0.261 102 M C 2.236 178.490 176.300 -0.077 0.000 1.066 102 M CA 1.119 56.347 55.300 -0.119 0.000 1.107 102 M CB -0.172 32.230 32.600 -0.329 0.000 1.356 102 M HN -0.046 nan 8.290 nan 0.000 0.406 103 V N -0.247 119.655 119.914 -0.021 0.000 2.343 103 V HA -0.274 3.845 4.120 -0.001 0.000 0.247 103 V C 2.092 178.222 176.094 0.060 0.000 1.051 103 V CA 1.854 64.150 62.300 -0.006 0.000 1.036 103 V CB -0.786 31.032 31.823 -0.008 0.000 0.654 103 V HN 0.374 nan 8.190 nan 0.000 0.451 104 F N 0.467 120.403 119.950 -0.022 0.000 2.171 104 F HA -0.230 4.296 4.527 -0.002 0.000 0.300 104 F C 2.574 178.395 175.800 0.035 0.000 1.090 104 F CA 2.331 60.342 58.000 0.018 0.000 1.293 104 F CB -0.075 38.955 39.000 0.050 0.000 1.013 104 F HN 0.130 nan 8.300 nan 0.000 0.486 105 Q N 0.016 119.980 119.800 0.273 0.000 2.096 105 Q HA -0.134 4.205 4.340 -0.001 0.000 0.197 105 Q C 1.871 177.922 176.000 0.085 0.000 0.964 105 Q CA 1.690 57.617 55.803 0.207 0.000 0.838 105 Q CB -0.006 28.887 28.738 0.259 0.000 0.906 105 Q HN 0.610 nan 8.270 nan 0.000 0.444 106 M N -2.459 117.151 119.600 0.016 0.000 2.306 106 M HA 0.419 4.898 4.480 -0.001 0.000 0.292 106 M C 0.425 176.713 176.300 -0.020 0.000 1.018 106 M CA 0.392 55.691 55.300 -0.001 0.000 1.007 106 M CB 1.380 33.957 32.600 -0.038 0.000 1.510 106 M HN 0.090 nan 8.290 nan 0.000 0.537 107 G N 2.684 111.459 108.800 -0.042 0.000 2.787 107 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.685 107 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.685 107 G C 0.133 175.008 174.900 -0.041 0.000 1.437 107 G CA 0.097 45.167 45.100 -0.050 0.000 0.872 107 G HN 0.764 nan 8.290 nan 0.000 0.566 108 E N -0.849 119.327 120.200 -0.039 0.000 2.110 108 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 108 E C 2.300 178.893 176.600 -0.012 0.000 0.988 108 E CA 2.169 58.550 56.400 -0.032 0.000 0.804 108 E CB -0.350 29.330 29.700 -0.035 0.000 0.745 108 E HN 1.099 nan 8.360 nan 0.000 0.458 109 T N -0.721 113.830 114.554 -0.005 0.000 2.857 109 T HA -0.005 4.344 4.350 -0.001 0.000 0.266 109 T C 2.058 176.783 174.700 0.041 0.000 1.048 109 T CA 1.390 63.497 62.100 0.012 0.000 1.139 109 T CB -0.673 68.199 68.868 0.006 0.000 0.874 109 T HN 0.282 nan 8.240 nan 0.000 0.455 110 G N 1.151 109.977 108.800 0.042 0.000 2.459 110 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.217 110 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.217 110 G C 1.704 176.698 174.900 0.158 0.000 1.183 110 G CA 1.256 46.414 45.100 0.096 0.000 0.776 110 G HN 0.502 nan 8.290 nan 0.000 0.552 111 V N 1.619 121.548 119.914 0.025 0.000 2.358 111 V HA -0.088 4.031 4.120 -0.001 0.000 0.246 111 V C 3.306 179.454 176.094 0.089 0.000 1.047 111 V CA 1.874 64.140 62.300 -0.057 0.000 1.035 111 V CB -0.922 30.800 31.823 -0.168 0.000 0.658 111 V HN 0.475 nan 8.190 nan 0.000 0.452 112 A N 0.653 123.513 122.820 0.066 0.000 2.125 112 A HA -0.056 4.264 4.320 -0.001 0.000 0.219 112 A C 2.244 179.888 177.584 0.100 0.000 1.156 112 A CA 1.588 53.665 52.037 0.066 0.000 0.671 112 A CB -0.885 18.135 19.000 0.033 0.000 0.794 112 A HN 0.564 nan 8.150 nan 0.000 0.459 113 G N -2.115 106.772 108.800 0.146 0.000 2.744 113 G HA2 0.095 4.054 3.960 -0.001 0.000 0.211 113 G HA3 0.095 4.054 3.960 -0.001 0.000 0.211 113 G C 0.452 175.406 174.900 0.090 0.000 1.143 113 G CA 0.030 45.191 45.100 0.100 0.000 0.788 113 G HN 0.385 nan 8.290 nan 0.000 0.534 114 F N 2.371 122.300 119.950 -0.035 0.000 2.913 114 F HA 0.146 4.671 4.527 -0.003 0.000 0.293 114 F C 2.438 178.216 175.800 -0.037 0.000 1.223 114 F CA -0.079 57.899 58.000 -0.037 0.000 1.393 114 F CB -0.423 38.539 39.000 -0.063 0.000 1.102 114 F HN 0.117 nan 8.300 nan 0.000 0.524 115 T N -1.900 112.703 114.554 0.080 0.000 2.620 115 T HA -0.328 4.021 4.350 -0.001 0.000 0.267 115 T C 2.086 176.801 174.700 0.025 0.000 1.044 115 T CA 2.137 64.262 62.100 0.042 0.000 1.161 115 T CB -0.243 68.633 68.868 0.013 0.000 0.862 115 T HN 0.276 nan 8.240 nan 0.000 0.438 116 N N 1.262 119.967 118.700 0.008 0.000 2.104 116 N HA -0.041 4.698 4.740 -0.001 0.000 0.190 116 N C 2.344 177.858 175.510 0.007 0.000 1.024 116 N CA 1.558 54.606 53.050 -0.003 0.000 0.853 116 N CB -0.731 37.745 38.487 -0.017 0.000 1.008 116 N HN 0.512 nan 8.380 nan 0.000 0.424 117 S N 1.203 116.930 115.700 0.044 0.000 2.368 117 S HA 0.059 4.528 4.470 -0.001 0.000 0.224 117 S C 2.164 176.751 174.600 -0.022 0.000 1.029 117 S CA 0.511 58.732 58.200 0.036 0.000 0.988 117 S CB -0.181 63.110 63.200 0.151 0.000 0.838 117 S HN 0.235 nan 8.310 nan 0.000 0.462 118 L N 1.006 122.233 121.223 0.008 0.000 2.042 118 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 118 L C 2.729 179.584 176.870 -0.025 0.000 1.076 118 L CA 1.451 56.282 54.840 -0.015 0.000 0.749 118 L CB -0.484 41.587 42.059 0.021 0.000 0.893 118 L HN 0.268 nan 8.230 nan 0.000 0.432 119 R N 0.254 120.742 120.500 -0.020 0.000 2.081 119 R HA -0.170 4.169 4.340 -0.001 0.000 0.235 119 R C 2.337 178.600 176.300 -0.062 0.000 1.131 119 R CA 1.506 57.587 56.100 -0.033 0.000 0.960 119 R CB -0.130 30.154 30.300 -0.028 0.000 0.856 119 R HN 0.277 nan 8.270 nan 0.000 0.436 120 M N 0.257 119.817 119.600 -0.067 0.000 2.175 120 M HA -0.149 4.331 4.480 -0.001 0.000 0.264 120 M C 2.155 178.363 176.300 -0.153 0.000 1.063 120 M CA 1.468 56.706 55.300 -0.103 0.000 1.119 120 M CB -0.140 32.413 32.600 -0.077 0.000 1.377 120 M HN 0.186 nan 8.290 nan 0.000 0.415 121 L N -0.413 120.745 121.223 -0.109 0.000 2.046 121 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 121 L C 2.651 179.464 176.870 -0.096 0.000 1.077 121 L CA 1.336 56.139 54.840 -0.061 0.000 0.747 121 L CB -0.694 41.348 42.059 -0.027 0.000 0.896 121 L HN 0.396 nan 8.230 nan 0.000 0.432 122 Q N -0.112 119.647 119.800 -0.070 0.000 2.170 122 Q HA -0.230 4.110 4.340 -0.001 0.000 0.203 122 Q C 1.911 177.835 176.000 -0.126 0.000 0.976 122 Q CA 1.372 57.142 55.803 -0.057 0.000 0.858 122 Q CB 0.105 28.824 28.738 -0.032 0.000 0.907 122 Q HN 0.594 nan 8.270 nan 0.000 0.433 123 Q N -0.236 119.455 119.800 -0.182 0.000 2.403 123 Q HA 0.015 4.355 4.340 -0.001 0.000 0.203 123 Q C -0.329 175.451 176.000 -0.366 0.000 0.932 123 Q CA 0.183 55.859 55.803 -0.212 0.000 0.945 123 Q CB 0.429 29.064 28.738 -0.171 0.000 1.045 123 Q HN 0.218 nan 8.270 nan 0.000 0.511 124 K N 0.676 120.709 120.400 -0.612 0.000 3.129 124 K HA -0.180 4.139 4.320 -0.001 0.000 0.273 124 K C -0.614 175.219 176.600 -1.279 0.000 1.123 124 K CA 0.553 56.052 56.287 -1.314 0.000 0.800 124 K CB -1.365 30.612 32.500 -0.872 0.000 1.238 124 K HN 0.300 nan 8.250 nan 0.000 0.492 125 R N 0.400 120.450 120.500 -0.751 0.000 3.235 125 R HA 0.085 4.424 4.340 -0.001 0.000 0.232 125 R C 0.699 176.850 176.300 -0.248 0.000 1.475 125 R CA -0.298 55.547 56.100 -0.425 0.000 1.405 125 R CB -0.225 29.939 30.300 -0.225 0.000 1.266 125 R HN 0.287 nan 8.270 nan 0.000 0.650 126 W N 0.830 122.130 121.300 -0.002 0.000 2.335 126 W HA -0.196 4.464 4.660 0.000 0.000 0.311 126 W C 1.279 177.806 176.519 0.014 0.000 1.213 126 W CA 0.490 57.842 57.345 0.011 0.000 1.274 126 W CB -0.120 29.357 29.460 0.029 0.000 1.148 126 W HN 0.351 nan 8.180 nan 0.000 0.498 127 D N 0.254 120.784 120.400 0.216 0.000 2.117 127 D HA -0.155 4.484 4.640 -0.001 0.000 0.197 127 D C 1.814 178.161 176.300 0.078 0.000 0.987 127 D CA 1.560 55.639 54.000 0.131 0.000 0.829 127 D CB -0.514 40.340 40.800 0.091 0.000 0.961 127 D HN 0.278 nan 8.370 nan 0.000 0.460 128 E N 0.371 120.595 120.200 0.039 0.000 2.110 128 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 128 E C 2.070 178.682 176.600 0.020 0.000 0.988 128 E CA 1.011 57.417 56.400 0.012 0.000 0.804 128 E CB -0.073 29.614 29.700 -0.021 0.000 0.745 128 E HN 0.215 nan 8.360 nan 0.000 0.458 129 A N 1.449 124.287 122.820 0.030 0.000 1.933 129 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 129 A C 2.390 180.009 177.584 0.059 0.000 1.175 129 A CA 1.565 53.616 52.037 0.023 0.000 0.628 129 A CB -0.631 18.369 19.000 0.001 0.000 0.814 129 A HN 0.293 nan 8.150 nan 0.000 0.444 130 A N -0.491 122.389 122.820 0.100 0.000 1.883 130 A HA -0.045 4.274 4.320 -0.001 0.000 0.217 130 A C 2.241 179.864 177.584 0.065 0.000 1.186 130 A CA 1.925 54.033 52.037 0.120 0.000 0.624 130 A CB -0.957 18.123 19.000 0.134 0.000 0.822 130 A HN 0.397 nan 8.150 nan 0.000 0.444 131 V N 0.462 120.396 119.914 0.033 0.000 2.307 131 V HA -0.253 3.867 4.120 -0.001 0.000 0.245 131 V C 2.394 178.482 176.094 -0.011 0.000 1.045 131 V CA 2.335 64.628 62.300 -0.011 0.000 1.024 131 V CB -1.097 30.720 31.823 -0.010 0.000 0.651 131 V HN 0.757 nan 8.190 nan 0.000 0.449 132 N N 0.032 118.743 118.700 0.019 0.000 2.120 132 N HA -0.139 4.601 4.740 -0.001 0.000 0.188 132 N C 1.707 177.273 175.510 0.094 0.000 1.024 132 N CA 1.308 54.376 53.050 0.031 0.000 0.852 132 N CB -0.246 38.257 38.487 0.027 0.000 1.003 132 N HN 0.415 nan 8.380 nan 0.000 0.424 133 L N -0.248 121.070 121.223 0.158 0.000 2.079 133 L HA -0.116 4.223 4.340 -0.001 0.000 0.210 133 L C 2.257 179.332 176.870 0.342 0.000 1.081 133 L CA 1.217 56.266 54.840 0.347 0.000 0.752 133 L CB -0.471 41.816 42.059 0.380 0.000 0.896 133 L HN 0.262 nan 8.230 nan 0.000 0.433 134 A N -0.492 122.359 122.820 0.050 0.000 2.119 134 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 134 A C 1.288 178.724 177.584 -0.246 0.000 1.153 134 A CA 0.757 52.588 52.037 -0.343 0.000 0.692 134 A CB -0.278 18.278 19.000 -0.741 0.000 0.799 134 A HN 0.277 nan 8.150 nan 0.000 0.458 135 K N 1.788 122.154 120.400 -0.056 0.000 2.502 135 K HA 0.246 4.565 4.320 -0.001 0.000 0.244 135 K C -0.574 176.057 176.600 0.050 0.000 1.249 135 K CA 0.248 56.524 56.287 -0.018 0.000 1.193 135 K CB -0.173 32.310 32.500 -0.028 0.000 1.674 135 K HN 0.501 nan 8.250 nan 0.000 0.302 136 S N -1.127 114.660 115.700 0.144 0.000 2.565 136 S HA 0.274 4.744 4.470 -0.001 0.000 0.269 136 S C 0.536 175.289 174.600 0.255 0.000 1.153 136 S CA -1.177 57.140 58.200 0.194 0.000 0.835 136 S CB 1.940 65.375 63.200 0.391 0.000 1.122 136 S HN 0.485 nan 8.310 nan 0.000 0.462 137 R N -0.186 120.444 120.500 0.216 0.000 2.105 137 R HA -0.124 4.216 4.340 -0.001 0.000 0.239 137 R C 1.861 178.345 176.300 0.307 0.000 1.135 137 R CA 2.068 58.295 56.100 0.211 0.000 0.967 137 R CB -0.484 29.915 30.300 0.165 0.000 0.861 137 R HN 0.794 nan 8.270 nan 0.000 0.442 138 W N 0.634 122.065 121.300 0.218 0.000 2.318 138 W HA -0.315 4.345 4.660 -0.000 0.000 0.313 138 W C 1.870 178.519 176.519 0.217 0.000 1.221 138 W CA 1.967 59.453 57.345 0.235 0.000 1.266 138 W CB -0.937 28.728 29.460 0.342 0.000 1.150 138 W HN 0.206 nan 8.180 nan 0.000 0.496 139 Y N 1.546 121.855 120.300 0.015 0.000 2.145 139 Y HA -0.238 4.312 4.550 -0.001 0.000 0.286 139 Y C 2.122 177.937 175.900 -0.142 0.000 1.145 139 Y CA 2.746 60.688 58.100 -0.263 0.000 1.148 139 Y CB -0.956 37.450 38.460 -0.089 0.000 0.981 139 Y HN 0.026 nan 8.280 nan 0.000 0.507 140 N N -0.703 118.056 118.700 0.099 0.000 2.331 140 N HA -0.147 4.592 4.740 -0.001 0.000 0.180 140 N C 1.573 177.049 175.510 -0.056 0.000 1.019 140 N CA 1.094 54.151 53.050 0.012 0.000 0.881 140 N CB 0.006 38.558 38.487 0.109 0.000 0.972 140 N HN 0.382 nan 8.380 nan 0.000 0.435 141 Q N -0.533 119.252 119.800 -0.025 0.000 2.259 141 Q HA 0.077 4.416 4.340 -0.001 0.000 0.201 141 Q C 0.482 176.434 176.000 -0.079 0.000 0.938 141 Q CA 1.005 56.794 55.803 -0.024 0.000 0.872 141 Q CB 0.169 28.933 28.738 0.043 0.000 0.971 141 Q HN 0.389 nan 8.270 nan 0.000 0.494 142 T N -1.417 113.050 114.554 -0.144 0.000 3.401 142 T HA 0.284 4.633 4.350 -0.001 0.000 0.341 142 T C -2.245 172.237 174.700 -0.363 0.000 1.674 142 T CA -1.590 60.400 62.100 -0.184 0.000 1.600 142 T CB 1.295 70.114 68.868 -0.082 0.000 0.974 142 T HN -0.105 nan 8.240 nan 0.000 0.672 143 P HA -0.138 nan 4.420 nan 0.000 0.215 143 P C 1.099 178.134 177.300 -0.443 0.000 1.153 143 P CA 1.226 63.946 63.100 -0.633 0.000 0.853 143 P CB 0.135 31.491 31.700 -0.574 0.000 0.788 144 N N -0.711 117.824 118.700 -0.275 0.000 2.142 144 N HA -0.104 4.635 4.740 -0.001 0.000 0.186 144 N C 2.191 177.595 175.510 -0.176 0.000 1.023 144 N CA 0.570 53.503 53.050 -0.195 0.000 0.852 144 N CB -0.290 38.114 38.487 -0.138 0.000 0.998 144 N HN 0.030 nan 8.380 nan 0.000 0.424 145 R N 0.922 121.330 120.500 -0.154 0.000 2.066 145 R HA -0.021 4.319 4.340 -0.001 0.000 0.232 145 R C 2.092 178.327 176.300 -0.109 0.000 1.131 145 R CA 1.278 57.335 56.100 -0.071 0.000 0.955 145 R CB -0.250 30.065 30.300 0.025 0.000 0.851 145 R HN 0.195 nan 8.270 nan 0.000 0.432 146 A N 1.202 123.792 122.820 -0.383 0.000 1.908 146 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 146 A C 2.060 179.506 177.584 -0.229 0.000 1.181 146 A CA 1.657 53.263 52.037 -0.719 0.000 0.627 146 A CB -0.332 17.834 19.000 -1.390 0.000 0.818 146 A HN 0.296 nan 8.150 nan 0.000 0.445 147 K N -0.651 119.654 120.400 -0.159 0.000 2.063 147 K HA -0.118 4.201 4.320 -0.001 0.000 0.208 147 K C 2.359 178.957 176.600 -0.003 0.000 1.048 147 K CA 1.558 57.835 56.287 -0.017 0.000 0.928 147 K CB -0.160 32.309 32.500 -0.052 0.000 0.713 147 K HN 0.424 nan 8.250 nan 0.000 0.442 148 R N 0.033 120.494 120.500 -0.065 0.000 2.073 148 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 148 R C 2.247 178.605 176.300 0.097 0.000 1.134 148 R CA 1.415 57.448 56.100 -0.113 0.000 0.952 148 R CB -0.407 29.645 30.300 -0.412 0.000 0.850 148 R HN 0.035 nan 8.270 nan 0.000 0.433 149 V N 1.436 121.465 119.914 0.192 0.000 2.307 149 V HA -0.223 3.897 4.120 -0.001 0.000 0.245 149 V C 2.301 178.537 176.094 0.237 0.000 1.045 149 V CA 1.654 64.100 62.300 0.243 0.000 1.024 149 V CB -0.390 31.686 31.823 0.423 0.000 0.651 149 V HN 0.275 nan 8.190 nan 0.000 0.449 150 I N 0.078 120.864 120.570 0.360 0.000 2.226 150 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 150 I C 2.535 178.808 176.117 0.260 0.000 1.100 150 I CA 1.852 63.404 61.300 0.420 0.000 1.374 150 I CB -0.646 37.550 38.000 0.326 0.000 1.057 150 I HN 0.316 nan 8.210 nan 0.000 0.413 151 T N 0.012 114.654 114.554 0.146 0.000 2.833 151 T HA -0.149 4.200 4.350 -0.001 0.000 0.269 151 T C 1.870 176.589 174.700 0.032 0.000 1.054 151 T CA 1.872 64.020 62.100 0.080 0.000 1.135 151 T CB -0.253 68.640 68.868 0.042 0.000 0.869 151 T HN 0.386 nan 8.240 nan 0.000 0.466 152 T N 1.290 115.848 114.554 0.008 0.000 2.777 152 T HA 0.032 4.382 4.350 -0.001 0.000 0.266 152 T C 1.576 176.150 174.700 -0.209 0.000 1.040 152 T CA 0.937 62.945 62.100 -0.153 0.000 1.141 152 T CB -0.470 68.274 68.868 -0.207 0.000 0.868 152 T HN 0.391 nan 8.240 nan 0.000 0.444 153 F N 0.954 120.853 119.950 -0.085 0.000 2.146 153 F HA 0.004 4.530 4.527 -0.001 0.000 0.298 153 F C 2.802 178.483 175.800 -0.198 0.000 1.096 153 F CA 0.788 58.718 58.000 -0.116 0.000 1.275 153 F CB -0.053 38.981 39.000 0.056 0.000 1.008 153 F HN -0.047 nan 8.300 nan 0.000 0.480 154 R N 0.094 120.674 120.500 0.134 0.000 2.075 154 R HA -0.148 4.191 4.340 -0.001 0.000 0.232 154 R C 2.161 178.371 176.300 -0.150 0.000 1.126 154 R CA 2.011 58.154 56.100 0.072 0.000 0.963 154 R CB -0.373 29.999 30.300 0.120 0.000 0.858 154 R HN 0.341 nan 8.270 nan 0.000 0.435 155 T N -4.478 109.970 114.554 -0.176 0.000 3.037 155 T HA 0.190 4.539 4.350 -0.001 0.000 0.252 155 T C 1.290 175.798 174.700 -0.319 0.000 1.073 155 T CA 0.504 62.481 62.100 -0.205 0.000 1.091 155 T CB 0.688 69.490 68.868 -0.110 0.000 0.935 155 T HN 0.384 nan 8.240 nan 0.000 0.488 156 G N 1.816 110.368 108.800 -0.414 0.000 2.168 156 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.257 156 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.257 156 G C 0.253 174.917 174.900 -0.393 0.000 0.997 156 G CA 0.860 45.690 45.100 -0.449 0.000 0.708 156 G HN 1.241 nan 8.290 nan 0.000 0.520 157 T N -4.825 109.523 114.554 -0.343 0.000 2.910 157 T HA 0.591 4.940 4.350 -0.001 0.000 0.287 157 T C 0.464 174.973 174.700 -0.319 0.000 1.050 157 T CA -0.437 61.492 62.100 -0.285 0.000 1.011 157 T CB 1.383 70.191 68.868 -0.100 0.000 1.195 157 T HN 0.254 nan 8.240 nan 0.000 0.540 158 W N 0.137 121.436 121.300 -0.002 0.000 3.316 158 W HA 0.229 4.889 4.660 -0.001 0.000 0.327 158 W C 1.059 177.635 176.519 0.096 0.000 1.232 158 W CA -0.530 56.846 57.345 0.051 0.000 1.805 158 W CB 0.119 29.591 29.460 0.020 0.000 1.090 158 W HN 0.731 nan 8.180 nan 0.000 0.654 159 D N 0.882 121.407 120.400 0.209 0.000 2.172 159 D HA -0.251 4.388 4.640 -0.001 0.000 0.196 159 D C 2.173 178.548 176.300 0.123 0.000 0.999 159 D CA 1.867 55.951 54.000 0.140 0.000 0.856 159 D CB -0.597 40.243 40.800 0.067 0.000 0.934 159 D HN 0.221 nan 8.370 nan 0.000 0.453 160 A N -0.718 122.177 122.820 0.124 0.000 2.119 160 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 160 A C 1.441 178.936 177.584 -0.148 0.000 1.153 160 A CA 0.824 52.846 52.037 -0.024 0.000 0.692 160 A CB -0.425 18.527 19.000 -0.081 0.000 0.799 160 A HN 0.272 nan 8.150 nan 0.000 0.458 161 Y N -1.146 119.232 120.300 0.129 0.000 2.462 161 Y HA 0.259 4.808 4.550 -0.001 0.000 0.253 161 Y C 0.619 176.553 175.900 0.056 0.000 1.095 161 Y CA -0.262 57.897 58.100 0.099 0.000 1.283 161 Y CB 0.389 38.940 38.460 0.152 0.000 1.138 161 Y HN -0.082 nan 8.280 nan 0.000 0.522 162 K N 2.227 122.753 120.400 0.210 0.000 2.382 162 K HA 0.031 4.350 4.320 -0.001 0.000 0.275 162 K C 0.127 176.765 176.600 0.064 0.000 1.009 162 K CA 0.143 56.502 56.287 0.121 0.000 0.970 162 K CB -0.257 32.315 32.500 0.120 0.000 0.934 162 K HN 0.280 nan 8.250 nan 0.000 0.479 163 N N 1.315 120.039 118.700 0.040 0.000 2.746 163 N HA -0.250 4.489 4.740 -0.001 0.000 0.250 163 N C -0.769 174.747 175.510 0.010 0.000 1.055 163 N CA 0.604 53.665 53.050 0.019 0.000 0.699 163 N CB -1.595 36.901 38.487 0.016 0.000 0.919 163 N HN 0.387 nan 8.380 nan 0.000 0.548 164 L N 0.000 121.232 121.223 0.015 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.844 54.840 0.006 0.000 0.813 164 L CB 0.000 42.067 42.059 0.013 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502