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 2zzd_1_D DATA FIRST_RESID 7 DATA SEQUENCE KPVWDRTHHA KMATGIGDPQ CFKGMAGKSK FNVGDRVRIK DLPDLFYTRT DATA SEQUENCE MTYTRGATGT IVRLVYESPA AEDEAFGNEE NVEWFYSIVF AQKDLWPEYS DATA SEQUENCE DTFANDTLET EIPERYLEKA 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.569 176.600 -0.051 0.000 0.988 7 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 7 K CB 0.000 32.515 32.500 0.025 0.000 1.064 8 P HA 0.307 nan 4.420 nan 0.000 0.272 8 P C -0.871 176.240 177.300 -0.315 0.000 1.223 8 P CA -0.533 62.418 63.100 -0.248 0.000 0.784 8 P CB 0.628 32.122 31.700 -0.343 0.000 0.923 9 V N 1.949 121.620 119.914 -0.405 0.000 2.459 9 V HA 0.246 4.368 4.120 0.004 0.000 0.295 9 V C -0.573 175.221 176.094 -0.501 0.000 1.029 9 V CA -0.502 61.622 62.300 -0.293 0.000 0.874 9 V CB 1.259 32.999 31.823 -0.138 0.000 0.985 9 V HN 0.578 nan 8.190 nan 0.000 0.438 10 W N 2.269 123.571 121.300 0.004 0.000 2.391 10 W HA 0.417 5.080 4.660 0.004 0.000 0.311 10 W C 0.175 176.703 176.519 0.015 0.000 1.087 10 W CA -0.523 56.826 57.345 0.006 0.000 1.209 10 W CB 0.787 30.249 29.460 0.004 0.000 1.273 10 W HN 0.456 nan 8.180 nan 0.000 0.482 11 D N 3.193 123.707 120.400 0.189 0.000 2.374 11 D HA 0.088 4.731 4.640 0.004 0.000 0.240 11 D C 0.841 177.255 176.300 0.190 0.000 1.229 11 D CA 0.131 54.219 54.000 0.147 0.000 0.895 11 D CB 0.646 41.508 40.800 0.102 0.000 1.046 11 D HN 0.414 nan 8.370 nan 0.000 0.498 12 R N 1.530 122.125 120.500 0.158 0.000 2.310 12 R HA 0.029 4.372 4.340 0.004 0.000 0.202 12 R C 1.430 177.799 176.300 0.115 0.000 0.933 12 R CA 0.576 56.756 56.100 0.133 0.000 1.054 12 R CB 0.361 30.722 30.300 0.101 0.000 0.985 12 R HN 0.429 nan 8.270 nan 0.000 0.489 13 T N -4.025 110.602 114.554 0.122 0.000 2.971 13 T HA -0.010 4.342 4.350 0.004 0.000 0.252 13 T C 1.502 176.263 174.700 0.101 0.000 1.022 13 T CA 0.003 62.157 62.100 0.090 0.000 0.980 13 T CB -0.016 68.889 68.868 0.063 0.000 1.044 13 T HN 0.198 nan 8.240 nan 0.000 0.501 14 H N 1.498 120.611 119.070 0.072 0.000 2.265 14 H HA -0.191 4.368 4.556 0.004 0.000 0.295 14 H C 2.227 177.600 175.328 0.075 0.000 1.084 14 H CA 2.599 58.690 56.048 0.071 0.000 1.261 14 H CB -0.709 29.111 29.762 0.096 0.000 1.360 14 H HN 0.547 nan 8.280 nan 0.000 0.487 15 H N -0.272 118.749 119.070 -0.081 0.000 2.290 15 H HA -0.078 4.480 4.556 0.004 0.000 0.298 15 H C 2.243 177.471 175.328 -0.167 0.000 1.087 15 H CA 2.204 58.167 56.048 -0.142 0.000 1.291 15 H CB -0.705 29.060 29.762 0.006 0.000 1.369 15 H HN 0.477 nan 8.280 nan 0.000 0.492 16 A N 0.693 123.459 122.820 -0.091 0.000 1.902 16 A HA -0.179 4.144 4.320 0.004 0.000 0.217 16 A C 2.284 179.758 177.584 -0.184 0.000 1.181 16 A CA 1.818 53.772 52.037 -0.139 0.000 0.623 16 A CB -0.411 18.567 19.000 -0.036 0.000 0.818 16 A HN 0.489 nan 8.150 nan 0.000 0.443 17 K N -1.188 119.115 120.400 -0.162 0.000 2.097 17 K HA -0.101 4.221 4.320 0.004 0.000 0.206 17 K C 2.127 178.595 176.600 -0.219 0.000 1.049 17 K CA 1.662 57.858 56.287 -0.152 0.000 0.933 17 K CB -0.225 32.213 32.500 -0.103 0.000 0.717 17 K HN 0.682 nan 8.250 nan 0.000 0.442 18 M N -0.395 118.999 119.600 -0.343 0.000 2.236 18 M HA -0.017 4.465 4.480 0.004 0.000 0.266 18 M C 1.806 177.872 176.300 -0.391 0.000 1.070 18 M CA 1.478 56.549 55.300 -0.381 0.000 1.137 18 M CB 0.196 32.481 32.600 -0.526 0.000 1.378 18 M HN 0.074 nan 8.290 nan 0.000 0.426 19 A N -0.379 122.164 122.820 -0.462 0.000 2.115 19 A HA 0.191 4.513 4.320 0.004 0.000 0.211 19 A C 0.911 178.330 177.584 -0.276 0.000 1.169 19 A CA 0.225 52.004 52.037 -0.430 0.000 0.787 19 A CB -0.539 18.094 19.000 -0.610 0.000 0.858 19 A HN 0.428 nan 8.150 nan 0.000 0.474 20 T N 0.775 115.194 114.554 -0.224 0.000 2.871 20 T HA 0.374 4.727 4.350 0.004 0.000 0.296 20 T C 1.394 176.020 174.700 -0.125 0.000 0.998 20 T CA 1.277 63.289 62.100 -0.148 0.000 1.162 20 T CB 0.408 69.208 68.868 -0.114 0.000 0.947 20 T HN 1.365 nan 8.240 nan 0.000 0.536 21 G N 2.615 111.355 108.800 -0.101 0.000 2.184 21 G HA2 -0.259 3.703 3.960 0.004 0.000 0.264 21 G HA3 -0.259 3.703 3.960 0.004 0.000 0.264 21 G C 0.655 175.500 174.900 -0.091 0.000 0.975 21 G CA 0.557 45.607 45.100 -0.083 0.000 0.642 21 G HN 0.724 nan 8.290 nan 0.000 0.536 22 I N -0.775 119.723 120.570 -0.119 0.000 3.878 22 I HA 0.509 4.682 4.170 0.004 0.000 0.273 22 I C 1.401 177.438 176.117 -0.133 0.000 1.165 22 I CA 0.635 61.859 61.300 -0.127 0.000 1.360 22 I CB 0.698 38.601 38.000 -0.162 0.000 1.539 22 I HN 1.088 nan 8.210 nan 0.000 0.447 23 G N 1.768 110.470 108.800 -0.165 0.000 2.612 23 G HA2 -0.104 3.858 3.960 0.004 0.000 0.686 23 G HA3 -0.104 3.858 3.960 0.004 0.000 0.686 23 G C -1.695 173.089 174.900 -0.193 0.000 1.274 23 G CA -0.553 44.456 45.100 -0.150 0.000 0.849 23 G HN 0.226 nan 8.290 nan 0.000 0.595 24 D N 0.144 120.459 120.400 -0.142 0.000 2.629 24 D HA 0.642 5.284 4.640 0.004 0.000 0.250 24 D C -0.845 175.377 176.300 -0.130 0.000 1.126 24 D CA -1.680 52.254 54.000 -0.110 0.000 0.852 24 D CB 1.944 42.754 40.800 0.018 0.000 1.335 24 D HN 0.225 nan 8.370 nan 0.000 0.518 25 P HA 0.065 nan 4.420 nan 0.000 0.257 25 P C 0.588 177.852 177.300 -0.060 0.000 1.325 25 P CA 0.156 63.222 63.100 -0.057 0.000 0.850 25 P CB 0.711 32.237 31.700 -0.290 0.000 1.324 26 Q N 0.309 120.036 119.800 -0.122 0.000 2.152 26 Q HA -0.166 4.177 4.340 0.004 0.000 0.206 26 Q C 2.307 178.207 176.000 -0.167 0.000 0.985 26 Q CA 2.217 57.956 55.803 -0.107 0.000 0.863 26 Q CB -1.427 27.252 28.738 -0.100 0.000 0.904 26 Q HN 0.541 nan 8.270 nan 0.000 0.422 27 C N -1.358 117.748 119.300 -0.324 0.000 2.430 27 C HA -0.006 4.457 4.460 0.004 0.000 0.288 27 C C 1.614 176.304 174.990 -0.501 0.000 1.448 27 C CA -0.207 58.530 59.018 -0.468 0.000 1.784 27 C CB -1.390 25.946 27.740 -0.673 0.000 1.776 27 C HN 0.266 nan 8.230 nan 0.000 0.547 28 F N 0.964 120.861 119.950 -0.088 0.000 2.695 28 F HA 0.329 4.858 4.527 0.004 0.000 0.303 28 F C 1.283 177.016 175.800 -0.111 0.000 1.091 28 F CA -0.554 57.397 58.000 -0.081 0.000 1.300 28 F CB -0.397 38.555 39.000 -0.080 0.000 1.071 28 F HN 0.101 nan 8.300 nan 0.000 0.578 29 K N 0.629 121.037 120.400 0.014 0.000 2.511 29 K HA 0.244 4.566 4.320 0.004 0.000 0.280 29 K C 1.388 177.973 176.600 -0.024 0.000 1.008 29 K CA 1.175 57.443 56.287 -0.032 0.000 1.050 29 K CB 0.044 32.533 32.500 -0.018 0.000 0.889 29 K HN 0.431 nan 8.250 nan 0.000 0.484 30 G N 3.771 112.539 108.800 -0.052 0.000 2.205 30 G HA2 -0.306 3.656 3.960 0.004 0.000 0.261 30 G HA3 -0.306 3.656 3.960 0.004 0.000 0.261 30 G C 0.688 175.591 174.900 0.005 0.000 0.980 30 G CA 0.596 45.700 45.100 0.006 0.000 0.632 30 G HN 0.659 nan 8.290 nan 0.000 0.533 31 M N 0.291 119.881 119.600 -0.016 0.000 2.595 31 M HA 0.332 4.814 4.480 0.004 0.000 0.248 31 M C 2.530 178.825 176.300 -0.009 0.000 1.119 31 M CA 1.238 56.548 55.300 0.018 0.000 1.079 31 M CB 0.188 32.835 32.600 0.079 0.000 1.472 31 M HN 0.449 nan 8.290 nan 0.000 0.501 32 A N 0.370 123.132 122.820 -0.096 0.000 2.195 32 A HA 0.485 4.807 4.320 0.004 0.000 0.210 32 A C 1.358 179.007 177.584 0.109 0.000 1.165 32 A CA 0.739 52.733 52.037 -0.072 0.000 0.806 32 A CB -0.422 18.347 19.000 -0.385 0.000 0.847 32 A HN 0.528 nan 8.150 nan 0.000 0.482 33 G N -0.161 108.727 108.800 0.148 0.000 2.593 33 G HA2 -0.272 3.691 3.960 0.004 0.000 0.237 33 G HA3 -0.272 3.691 3.960 0.004 0.000 0.237 33 G C -0.020 175.094 174.900 0.356 0.000 1.312 33 G CA 0.045 45.266 45.100 0.202 0.000 0.896 33 G HN 0.751 nan 8.290 nan 0.000 0.574 34 K N 0.654 121.195 120.400 0.234 0.000 2.368 34 K HA 0.480 4.802 4.320 0.004 0.000 0.282 34 K C 1.185 177.882 176.600 0.163 0.000 1.035 34 K CA 0.411 56.804 56.287 0.176 0.000 0.973 34 K CB 0.230 32.770 32.500 0.068 0.000 0.957 34 K HN 1.101 nan 8.250 nan 0.000 0.474 35 S N 3.069 118.726 115.700 -0.071 0.000 2.564 35 S HA 0.044 4.517 4.470 0.004 0.000 0.278 35 S C 0.890 175.438 174.600 -0.087 0.000 1.333 35 S CA -0.414 57.651 58.200 -0.225 0.000 1.048 35 S CB 1.544 64.245 63.200 -0.831 0.000 0.900 35 S HN 0.841 nan 8.310 nan 0.000 0.505 36 K N 1.023 121.399 120.400 -0.041 0.000 2.228 36 K HA 0.138 4.461 4.320 0.004 0.000 0.202 36 K C -0.690 175.482 176.600 -0.713 0.000 1.051 36 K CA 0.631 56.682 56.287 -0.393 0.000 0.960 36 K CB 0.020 32.205 32.500 -0.525 0.000 0.743 36 K HN 0.673 nan 8.250 nan 0.000 0.458 37 F N -0.532 119.416 119.950 -0.004 0.000 2.631 37 F HA 0.391 4.921 4.527 0.004 0.000 0.328 37 F C -0.445 175.352 175.800 -0.004 0.000 1.067 37 F CA -1.101 56.841 58.000 -0.097 0.000 0.969 37 F CB 1.724 40.502 39.000 -0.369 0.000 1.332 37 F HN -0.182 nan 8.300 nan 0.000 0.490 38 N N -1.229 117.569 118.700 0.164 0.000 2.405 38 N HA 0.567 5.310 4.740 0.004 0.000 0.285 38 N C -1.696 173.849 175.510 0.058 0.000 1.262 38 N CA -0.924 52.170 53.050 0.074 0.000 0.773 38 N CB 2.030 40.519 38.487 0.004 0.000 1.490 38 N HN 0.205 nan 8.380 nan 0.000 0.486 39 V N 1.168 121.100 119.914 0.029 0.000 2.644 39 V HA 0.182 4.304 4.120 0.004 0.000 0.305 39 V C 1.444 177.534 176.094 -0.006 0.000 1.053 39 V CA 1.928 64.235 62.300 0.012 0.000 1.186 39 V CB 0.048 31.871 31.823 -0.000 0.000 0.895 39 V HN 1.065 nan 8.190 nan 0.000 0.490 40 G N 3.777 112.563 108.800 -0.024 0.000 2.254 40 G HA2 -0.186 3.776 3.960 0.004 0.000 0.225 40 G HA3 -0.186 3.776 3.960 0.004 0.000 0.225 40 G C -0.031 174.842 174.900 -0.045 0.000 1.003 40 G CA 0.014 45.094 45.100 -0.033 0.000 0.622 40 G HN 0.671 nan 8.290 nan 0.000 0.507 41 D N 1.399 121.774 120.400 -0.042 0.000 2.414 41 D HA 0.426 5.069 4.640 0.004 0.000 0.242 41 D C 0.839 177.064 176.300 -0.124 0.000 1.129 41 D CA 0.157 54.127 54.000 -0.050 0.000 0.885 41 D CB 0.496 41.300 40.800 0.006 0.000 1.198 41 D HN 0.170 nan 8.370 nan 0.000 0.437 42 R N 1.254 121.687 120.500 -0.113 0.000 2.254 42 R HA 0.422 4.765 4.340 0.004 0.000 0.318 42 R C -0.412 175.770 176.300 -0.197 0.000 1.031 42 R CA -0.658 55.354 56.100 -0.147 0.000 0.905 42 R CB 1.002 31.245 30.300 -0.094 0.000 1.050 42 R HN 0.291 nan 8.270 nan 0.000 0.456 43 V N 0.006 119.756 119.914 -0.273 0.000 2.962 43 V HA 0.639 4.761 4.120 0.004 0.000 0.313 43 V C -0.209 175.759 176.094 -0.210 0.000 1.099 43 V CA -1.284 60.815 62.300 -0.334 0.000 0.971 43 V CB 2.536 33.985 31.823 -0.623 0.000 1.028 43 V HN 0.711 nan 8.190 nan 0.000 0.430 44 R N 2.716 123.124 120.500 -0.154 0.000 2.532 44 R HA 0.650 4.992 4.340 0.004 0.000 0.295 44 R C -1.033 175.236 176.300 -0.052 0.000 0.968 44 R CA -0.908 55.154 56.100 -0.063 0.000 0.916 44 R CB 1.490 31.764 30.300 -0.043 0.000 1.124 44 R HN 0.768 nan 8.270 nan 0.000 0.463 45 I N 4.505 125.079 120.570 0.007 0.000 2.337 45 I HA 0.170 4.342 4.170 0.004 0.000 0.291 45 I C 0.391 176.524 176.117 0.027 0.000 1.046 45 I CA -0.221 61.093 61.300 0.023 0.000 1.324 45 I CB 0.840 38.851 38.000 0.019 0.000 1.409 45 I HN 0.525 nan 8.210 nan 0.000 0.494 46 K N 3.988 124.422 120.400 0.058 0.000 2.350 46 K HA 0.017 4.340 4.320 0.004 0.000 0.279 46 K C -0.002 176.642 176.600 0.074 0.000 1.027 46 K CA -0.294 56.016 56.287 0.037 0.000 0.969 46 K CB 0.769 33.267 32.500 -0.003 0.000 0.954 46 K HN 0.363 nan 8.250 nan 0.000 0.474 47 D N 4.348 124.763 120.400 0.025 0.000 2.619 47 D HA 0.096 4.738 4.640 0.004 0.000 0.224 47 D C -0.251 176.058 176.300 0.016 0.000 1.133 47 D CA -0.154 53.862 54.000 0.027 0.000 1.017 47 D CB -0.331 40.467 40.800 -0.003 0.000 1.077 47 D HN 0.291 nan 8.370 nan 0.000 0.503 48 L N 1.968 123.210 121.223 0.031 0.000 2.452 48 L HA 0.295 4.638 4.340 0.004 0.000 0.267 48 L C -1.519 175.348 176.870 -0.005 0.000 1.188 48 L CA -1.774 53.038 54.840 -0.048 0.000 0.821 48 L CB -0.073 41.847 42.059 -0.231 0.000 1.102 48 L HN 0.141 nan 8.230 nan 0.000 0.470 49 P HA -0.038 nan 4.420 nan 0.000 0.264 49 P C -0.569 176.724 177.300 -0.012 0.000 1.183 49 P CA 0.091 63.167 63.100 -0.040 0.000 0.763 49 P CB 0.369 32.027 31.700 -0.070 0.000 0.807 50 D N 1.944 122.335 120.400 -0.015 0.000 2.440 50 D HA 0.054 4.696 4.640 0.004 0.000 0.216 50 D C 0.303 176.599 176.300 -0.006 0.000 1.150 50 D CA -0.335 53.674 54.000 0.014 0.000 0.832 50 D CB -0.550 40.260 40.800 0.015 0.000 0.992 50 D HN 0.090 nan 8.370 nan 0.000 0.502 51 L N 0.967 122.122 121.223 -0.114 0.000 2.578 51 L HA 0.021 4.364 4.340 0.004 0.000 0.279 51 L C 0.344 177.107 176.870 -0.178 0.000 1.227 51 L CA 0.771 55.423 54.840 -0.313 0.000 0.900 51 L CB -0.569 41.130 42.059 -0.600 0.000 1.144 51 L HN 0.060 nan 8.230 nan 0.000 0.496 52 F N 2.117 122.149 119.950 0.137 0.000 2.568 52 F HA -0.335 4.194 4.527 0.004 0.000 0.650 52 F C 0.032 176.075 175.800 0.405 0.000 0.492 52 F CA 1.837 59.974 58.000 0.228 0.000 0.801 52 F CB -1.925 37.183 39.000 0.180 0.000 1.661 52 F HN 0.623 nan 8.300 nan 0.000 0.261 53 Y N -0.926 119.588 120.300 0.357 0.000 2.573 53 Y HA 0.491 5.043 4.550 0.004 0.000 0.328 53 Y C -0.443 175.587 175.900 0.217 0.000 1.170 53 Y CA -0.599 57.677 58.100 0.294 0.000 1.078 53 Y CB 1.735 40.444 38.460 0.415 0.000 1.341 53 Y HN 0.148 nan 8.280 nan 0.000 0.459 54 T N 4.410 118.711 114.554 -0.423 0.000 2.977 54 T HA 0.467 4.819 4.350 0.004 0.000 0.345 54 T C -0.838 173.541 174.700 -0.534 0.000 1.562 54 T CA -0.622 61.282 62.100 -0.326 0.000 1.090 54 T CB 1.186 70.002 68.868 -0.087 0.000 1.383 54 T HN 0.775 nan 8.240 nan 0.000 0.484 55 R N 1.438 121.716 120.500 -0.371 0.000 2.596 55 R HA 0.227 4.569 4.340 0.004 0.000 0.369 55 R C -0.326 175.808 176.300 -0.276 0.000 1.042 55 R CA -0.202 55.727 56.100 -0.284 0.000 1.120 55 R CB 0.943 31.151 30.300 -0.153 0.000 1.353 55 R HN 0.478 nan 8.270 nan 0.000 0.564 56 T N 2.250 116.563 114.554 -0.401 0.000 2.929 56 T HA 0.278 4.630 4.350 0.004 0.000 0.331 56 T C 0.011 174.463 174.700 -0.413 0.000 1.120 56 T CA -0.569 61.206 62.100 -0.541 0.000 0.973 56 T CB 0.565 68.765 68.868 -1.114 0.000 1.036 56 T HN -0.076 nan 8.240 nan 0.000 0.502 57 M N 2.039 121.391 119.600 -0.414 0.000 2.240 57 M HA 0.009 4.492 4.480 0.004 0.000 0.346 57 M C 1.964 178.012 176.300 -0.420 0.000 1.236 57 M CA 0.611 55.652 55.300 -0.432 0.000 0.986 57 M CB -0.251 31.910 32.600 -0.731 0.000 1.786 57 M HN 0.420 nan 8.290 nan 0.000 0.457 58 T N 1.743 116.171 114.554 -0.211 0.000 2.759 58 T HA -0.197 4.156 4.350 0.004 0.000 0.269 58 T C 1.354 175.978 174.700 -0.126 0.000 1.042 58 T CA 2.021 64.048 62.100 -0.121 0.000 1.140 58 T CB -0.574 68.286 68.868 -0.015 0.000 0.864 58 T HN 0.766 nan 8.240 nan 0.000 0.455 59 Y N 2.275 122.522 120.300 -0.087 0.000 2.569 59 Y HA -0.036 4.517 4.550 0.004 0.000 0.293 59 Y C 2.246 177.917 175.900 -0.381 0.000 1.144 59 Y CA 1.002 59.002 58.100 -0.167 0.000 1.321 59 Y CB -1.470 36.992 38.460 0.004 0.000 0.982 59 Y HN 0.251 nan 8.280 nan 0.000 0.558 60 T N -2.758 111.452 114.554 -0.573 0.000 3.037 60 T HA 0.199 4.552 4.350 0.004 0.000 0.251 60 T C 0.731 175.202 174.700 -0.381 0.000 1.079 60 T CA -0.492 61.230 62.100 -0.632 0.000 1.067 60 T CB -0.135 68.304 68.868 -0.714 0.000 0.948 60 T HN 0.015 nan 8.240 nan 0.000 0.496 61 R N 1.808 122.155 120.500 -0.255 0.000 2.502 61 R HA 0.384 4.727 4.340 0.004 0.000 0.292 61 R C 1.668 177.900 176.300 -0.114 0.000 0.998 61 R CA 0.600 56.617 56.100 -0.139 0.000 1.056 61 R CB -0.964 29.283 30.300 -0.089 0.000 0.939 61 R HN 0.592 nan 8.270 nan 0.000 0.411 62 G N 0.522 109.280 108.800 -0.071 0.000 2.179 62 G HA2 -0.314 3.648 3.960 0.004 0.000 0.260 62 G HA3 -0.314 3.648 3.960 0.004 0.000 0.260 62 G C 0.308 175.174 174.900 -0.056 0.000 0.977 62 G CA 0.310 45.378 45.100 -0.054 0.000 0.641 62 G HN 0.912 nan 8.290 nan 0.000 0.533 63 A N -0.367 122.405 122.820 -0.080 0.000 2.286 63 A HA 0.806 5.128 4.320 0.004 0.000 0.286 63 A C 0.419 178.077 177.584 0.125 0.000 1.097 63 A CA 0.807 52.820 52.037 -0.040 0.000 0.821 63 A CB 0.850 19.717 19.000 -0.221 0.000 1.076 63 A HN 0.686 nan 8.150 nan 0.000 0.490 64 T N 0.423 115.061 114.554 0.140 0.000 2.823 64 T HA 0.679 5.032 4.350 0.004 0.000 0.279 64 T C 0.320 175.061 174.700 0.069 0.000 0.998 64 T CA 0.237 62.387 62.100 0.082 0.000 0.994 64 T CB 1.644 70.511 68.868 -0.002 0.000 0.960 64 T HN 1.161 nan 8.240 nan 0.000 0.448 65 G N 0.988 109.665 108.800 -0.205 0.000 2.866 65 G HA2 0.656 4.618 3.960 0.004 0.000 0.289 65 G HA3 0.656 4.618 3.960 0.004 0.000 0.289 65 G C -1.207 173.456 174.900 -0.394 0.000 1.396 65 G CA -0.645 44.141 45.100 -0.524 0.000 0.848 65 G HN 0.603 nan 8.290 nan 0.000 0.515 66 T N 0.941 115.269 114.554 -0.377 0.000 2.797 66 T HA 0.453 4.806 4.350 0.004 0.000 0.279 66 T C 0.218 174.772 174.700 -0.243 0.000 0.991 66 T CA -0.123 61.827 62.100 -0.249 0.000 0.979 66 T CB 1.232 70.004 68.868 -0.160 0.000 0.943 66 T HN 0.342 nan 8.240 nan 0.000 0.444 67 I N 3.653 124.104 120.570 -0.199 0.000 2.517 67 I HA 0.069 4.241 4.170 0.004 0.000 0.285 67 I C 1.405 177.485 176.117 -0.061 0.000 1.106 67 I CA -0.011 61.214 61.300 -0.126 0.000 1.402 67 I CB 0.977 38.921 38.000 -0.094 0.000 1.399 67 I HN 0.538 nan 8.210 nan 0.000 0.535 68 V N 3.042 122.934 119.914 -0.036 0.000 3.605 68 V HA 0.408 4.530 4.120 0.004 0.000 0.284 68 V C 0.485 176.585 176.094 0.010 0.000 1.386 68 V CA -0.065 62.225 62.300 -0.017 0.000 1.053 68 V CB -0.103 31.706 31.823 -0.023 0.000 0.857 68 V HN 0.873 nan 8.190 nan 0.000 0.436 69 R N -0.147 120.373 120.500 0.033 0.000 2.644 69 R HA 0.492 4.835 4.340 0.004 0.000 0.257 69 R C -2.395 173.927 176.300 0.035 0.000 1.082 69 R CA -0.749 55.370 56.100 0.033 0.000 0.927 69 R CB 1.686 32.005 30.300 0.032 0.000 1.258 69 R HN 0.209 nan 8.270 nan 0.000 0.459 70 L N 5.275 126.488 121.223 -0.017 0.000 2.270 70 L HA 0.213 4.555 4.340 0.004 0.000 0.286 70 L C 1.365 178.246 176.870 0.017 0.000 1.059 70 L CA 0.023 54.794 54.840 -0.114 0.000 0.839 70 L CB 1.556 43.421 42.059 -0.324 0.000 1.221 70 L HN 0.670 nan 8.230 nan 0.000 0.431 71 V N 2.470 122.347 119.914 -0.061 0.000 2.453 71 V HA 0.064 4.186 4.120 0.004 0.000 0.247 71 V C 0.224 176.336 176.094 0.031 0.000 1.048 71 V CA 1.093 63.349 62.300 -0.073 0.000 1.049 71 V CB -1.040 30.643 31.823 -0.234 0.000 0.672 71 V HN 0.708 nan 8.190 nan 0.000 0.457 72 Y N -2.290 118.121 120.300 0.186 0.000 2.972 72 Y HA 0.710 5.262 4.550 0.004 0.000 0.387 72 Y C -1.061 174.730 175.900 -0.182 0.000 1.212 72 Y CA -2.108 55.999 58.100 0.012 0.000 1.147 72 Y CB 0.233 38.653 38.460 -0.066 0.000 1.561 72 Y HN 0.086 nan 8.280 nan 0.000 0.454 73 E N 0.807 120.951 120.200 -0.093 0.000 2.212 73 E HA 0.706 5.058 4.350 0.004 0.000 0.268 73 E C -1.223 175.363 176.600 -0.023 0.000 0.902 73 E CA -0.992 55.232 56.400 -0.293 0.000 0.779 73 E CB 2.182 31.498 29.700 -0.641 0.000 1.172 73 E HN 0.720 nan 8.360 nan 0.000 0.409 74 S N 2.293 117.961 115.700 -0.053 0.000 2.595 74 S HA 0.416 4.889 4.470 0.004 0.000 0.270 74 S C -2.944 171.554 174.600 -0.171 0.000 1.145 74 S CA -1.286 56.725 58.200 -0.316 0.000 0.825 74 S CB 1.259 64.188 63.200 -0.452 0.000 1.107 74 S HN 0.126 nan 8.310 nan 0.000 0.461 75 P HA 0.376 nan 4.420 nan 0.000 0.272 75 P C -1.011 176.386 177.300 0.161 0.000 1.223 75 P CA -0.139 62.873 63.100 -0.146 0.000 0.784 75 P CB 0.418 31.970 31.700 -0.247 0.000 0.923 76 A N 2.363 125.323 122.820 0.232 0.000 2.407 76 A HA 0.403 4.725 4.320 0.004 0.000 0.248 76 A C 1.625 179.393 177.584 0.306 0.000 1.082 76 A CA 0.399 52.633 52.037 0.328 0.000 0.785 76 A CB -0.399 18.713 19.000 0.188 0.000 1.020 76 A HN 0.589 nan 8.150 nan 0.000 0.489 77 A N 1.186 124.224 122.820 0.364 0.000 1.978 77 A HA -0.119 4.204 4.320 0.004 0.000 0.220 77 A C 1.645 179.492 177.584 0.439 0.000 1.170 77 A CA 2.094 54.345 52.037 0.356 0.000 0.636 77 A CB -0.560 18.652 19.000 0.353 0.000 0.810 77 A HN 0.878 nan 8.150 nan 0.000 0.448 78 E N 0.229 120.667 120.200 0.398 0.000 2.267 78 E HA -0.140 4.213 4.350 0.004 0.000 0.197 78 E C 1.186 178.049 176.600 0.439 0.000 0.998 78 E CA 1.429 58.111 56.400 0.471 0.000 0.830 78 E CB -0.053 29.834 29.700 0.312 0.000 0.751 78 E HN 0.628 nan 8.360 nan 0.000 0.491 79 D N -0.706 119.879 120.400 0.309 0.000 2.490 79 D HA -0.038 4.604 4.640 0.004 0.000 0.244 79 D C 1.671 178.103 176.300 0.220 0.000 0.979 79 D CA 0.320 54.471 54.000 0.252 0.000 0.924 79 D CB -0.163 40.732 40.800 0.158 0.000 1.075 79 D HN 0.142 nan 8.370 nan 0.000 0.488 80 E N 1.038 121.337 120.200 0.165 0.000 2.118 80 E HA -0.157 4.195 4.350 0.004 0.000 0.195 80 E C 1.773 178.393 176.600 0.032 0.000 0.992 80 E CA 1.027 57.483 56.400 0.094 0.000 0.804 80 E CB 0.067 29.809 29.700 0.071 0.000 0.741 80 E HN 0.122 nan 8.360 nan 0.000 0.458 81 A N -0.518 122.301 122.820 -0.002 0.000 2.172 81 A HA -0.081 4.241 4.320 0.004 0.000 0.216 81 A C 1.074 178.308 177.584 -0.583 0.000 1.154 81 A CA 0.681 52.517 52.037 -0.335 0.000 0.701 81 A CB -0.226 18.390 19.000 -0.640 0.000 0.789 81 A HN 0.298 nan 8.150 nan 0.000 0.465 82 F N -1.297 118.641 119.950 -0.022 0.000 2.698 82 F HA 0.398 4.927 4.527 0.004 0.000 0.304 82 F C 1.561 177.385 175.800 0.039 0.000 1.108 82 F CA 0.255 58.253 58.000 -0.005 0.000 1.263 82 F CB 0.486 39.500 39.000 0.023 0.000 1.013 82 F HN 0.273 nan 8.300 nan 0.000 0.532 83 G N 0.956 109.830 108.800 0.122 0.000 2.143 83 G HA2 -0.326 3.637 3.960 0.004 0.000 0.248 83 G HA3 -0.326 3.637 3.960 0.004 0.000 0.248 83 G C -0.220 174.766 174.900 0.142 0.000 0.991 83 G CA -0.179 45.003 45.100 0.136 0.000 0.689 83 G HN 0.475 nan 8.290 nan 0.000 0.522 84 N N 0.494 119.283 118.700 0.148 0.000 2.546 84 N HA 0.493 5.235 4.740 0.004 0.000 0.238 84 N C 0.405 175.976 175.510 0.102 0.000 0.984 84 N CA -0.459 52.662 53.050 0.120 0.000 0.935 84 N CB 0.978 39.542 38.487 0.129 0.000 1.122 84 N HN 0.395 nan 8.380 nan 0.000 0.510 85 E N 1.118 121.376 120.200 0.097 0.000 2.603 85 E HA 0.006 4.358 4.350 0.004 0.000 0.211 85 E C 0.254 176.910 176.600 0.094 0.000 0.995 85 E CA 0.091 56.548 56.400 0.095 0.000 0.990 85 E CB 0.485 30.306 29.700 0.201 0.000 1.036 85 E HN 0.477 nan 8.360 nan 0.000 0.475 86 E N 0.947 121.192 120.200 0.075 0.000 2.153 86 E HA -0.063 4.290 4.350 0.004 0.000 0.194 86 E C 0.257 176.892 176.600 0.060 0.000 0.988 86 E CA 0.810 57.251 56.400 0.068 0.000 0.811 86 E CB 0.087 29.816 29.700 0.049 0.000 0.746 86 E HN 0.095 nan 8.360 nan 0.000 0.466 87 N N 0.051 118.778 118.700 0.044 0.000 2.399 87 N HA 0.294 5.036 4.740 0.004 0.000 0.295 87 N C -1.152 174.363 175.510 0.007 0.000 1.048 87 N CA -0.375 52.696 53.050 0.035 0.000 0.886 87 N CB 2.294 40.805 38.487 0.041 0.000 1.185 87 N HN -0.199 nan 8.380 nan 0.000 0.487 88 V N 1.484 121.401 119.914 0.006 0.000 2.604 88 V HA 0.449 4.572 4.120 0.004 0.000 0.305 88 V C -0.047 176.051 176.094 0.006 0.000 1.043 88 V CA -0.705 61.575 62.300 -0.033 0.000 0.888 88 V CB 2.010 33.806 31.823 -0.044 0.000 0.995 88 V HN 0.761 nan 8.190 nan 0.000 0.429 89 E N 2.338 122.572 120.200 0.056 0.000 2.416 89 E HA 0.459 4.811 4.350 0.004 0.000 0.273 89 E C -1.621 175.057 176.600 0.130 0.000 0.935 89 E CA -1.094 55.364 56.400 0.097 0.000 0.784 89 E CB 1.565 31.349 29.700 0.140 0.000 1.301 89 E HN 0.462 nan 8.360 nan 0.000 0.454 90 W N 0.764 122.151 121.300 0.145 0.000 2.216 90 W HA 0.319 4.981 4.660 0.004 0.000 0.326 90 W C -0.570 175.929 176.519 -0.034 0.000 1.319 90 W CA -0.140 57.212 57.345 0.011 0.000 1.213 90 W CB 0.537 29.881 29.460 -0.194 0.000 1.171 90 W HN 0.332 nan 8.180 nan 0.000 0.557 91 F N 2.599 122.467 119.950 -0.137 0.000 2.450 91 F HA 0.420 4.949 4.527 0.004 0.000 0.332 91 F C -0.539 175.032 175.800 -0.381 0.000 1.093 91 F CA -1.391 56.486 58.000 -0.205 0.000 1.003 91 F CB 0.824 39.557 39.000 -0.444 0.000 1.151 91 F HN 0.124 nan 8.300 nan 0.000 0.474 92 Y N 0.314 120.658 120.300 0.074 0.000 2.446 92 Y HA 0.425 4.977 4.550 0.004 0.000 0.345 92 Y C 0.049 175.938 175.900 -0.019 0.000 0.984 92 Y CA -1.028 57.080 58.100 0.013 0.000 1.058 92 Y CB 2.151 40.594 38.460 -0.029 0.000 1.220 92 Y HN 0.415 nan 8.280 nan 0.000 0.455 93 S N 3.596 119.366 115.700 0.117 0.000 2.475 93 S HA 0.650 5.123 4.470 0.004 0.000 0.281 93 S C -0.776 173.826 174.600 0.002 0.000 1.198 93 S CA -0.364 57.873 58.200 0.062 0.000 1.063 93 S CB -0.214 63.016 63.200 0.050 0.000 0.972 93 S HN 0.516 nan 8.310 nan 0.000 0.486 94 I N 4.468 125.001 120.570 -0.063 0.000 2.509 94 I HA 0.440 4.612 4.170 0.004 0.000 0.293 94 I C -0.771 175.149 176.117 -0.327 0.000 1.020 94 I CA -0.968 60.174 61.300 -0.262 0.000 1.088 94 I CB 2.203 39.946 38.000 -0.428 0.000 1.267 94 I HN 0.253 nan 8.210 nan 0.000 0.430 95 V N 6.208 125.897 119.914 -0.375 0.000 2.370 95 V HA 0.418 4.541 4.120 0.004 0.000 0.283 95 V C -0.583 175.278 176.094 -0.389 0.000 1.023 95 V CA -0.406 61.745 62.300 -0.248 0.000 0.857 95 V CB 1.171 32.925 31.823 -0.116 0.000 0.985 95 V HN 0.363 nan 8.190 nan 0.000 0.443 96 F N 2.547 122.470 119.950 -0.045 0.000 2.480 96 F HA 0.746 5.275 4.527 0.004 0.000 0.329 96 F C 0.650 176.399 175.800 -0.085 0.000 1.091 96 F CA -0.719 57.236 58.000 -0.076 0.000 0.972 96 F CB 1.561 40.504 39.000 -0.094 0.000 1.150 96 F HN 0.521 nan 8.300 nan 0.000 0.467 97 A N 2.493 125.368 122.820 0.092 0.000 2.409 97 A HA 0.230 4.552 4.320 0.004 0.000 0.262 97 A C 1.098 178.638 177.584 -0.073 0.000 1.113 97 A CA -0.487 51.553 52.037 0.005 0.000 0.790 97 A CB 0.564 19.565 19.000 0.002 0.000 1.046 97 A HN 0.842 nan 8.150 nan 0.000 0.496 98 Q N 1.837 121.526 119.800 -0.186 0.000 2.135 98 Q HA -0.228 4.114 4.340 0.004 0.000 0.204 98 Q C 1.837 177.643 176.000 -0.324 0.000 0.981 98 Q CA 2.204 57.766 55.803 -0.401 0.000 0.856 98 Q CB -0.228 27.901 28.738 -1.015 0.000 0.902 98 Q HN 0.999 nan 8.270 nan 0.000 0.425 99 K N 0.044 120.357 120.400 -0.145 0.000 2.280 99 K HA -0.116 4.207 4.320 0.004 0.000 0.202 99 K C 0.759 177.343 176.600 -0.026 0.000 1.047 99 K CA 1.397 57.706 56.287 0.038 0.000 0.942 99 K CB 0.085 32.648 32.500 0.106 0.000 0.739 99 K HN -0.035 nan 8.250 nan 0.000 0.457 100 D N 0.712 121.056 120.400 -0.094 0.000 2.349 100 D HA 0.067 4.709 4.640 0.004 0.000 0.215 100 D C 1.667 177.819 176.300 -0.246 0.000 1.016 100 D CA 0.523 54.459 54.000 -0.107 0.000 0.870 100 D CB 0.304 41.078 40.800 -0.044 0.000 0.917 100 D HN 0.271 nan 8.370 nan 0.000 0.524 101 L N -1.700 119.247 121.223 -0.461 0.000 2.362 101 L HA 0.175 4.517 4.340 0.004 0.000 0.204 101 L C 0.109 176.480 176.870 -0.832 0.000 1.060 101 L CA 0.202 54.497 54.840 -0.909 0.000 0.827 101 L CB 0.227 41.334 42.059 -1.587 0.000 1.027 101 L HN -0.061 nan 8.230 nan 0.000 0.474 102 W N 0.028 121.318 121.300 -0.017 0.000 2.362 102 W HA 0.375 5.038 4.660 0.004 0.000 0.316 102 W C -1.937 174.635 176.519 0.088 0.000 1.024 102 W CA -1.752 55.620 57.345 0.045 0.000 1.270 102 W CB 0.289 29.811 29.460 0.103 0.000 1.273 102 W HN -0.255 nan 8.180 nan 0.000 0.424 103 P HA -0.302 nan 4.420 nan 0.000 0.216 103 P C 1.599 179.006 177.300 0.178 0.000 1.150 103 P CA 1.896 65.092 63.100 0.160 0.000 0.843 103 P CB 0.301 32.070 31.700 0.115 0.000 0.787 104 E N -1.196 119.127 120.200 0.205 0.000 2.481 104 E HA -0.135 4.218 4.350 0.004 0.000 0.195 104 E C 0.116 176.817 176.600 0.169 0.000 1.047 104 E CA -0.106 56.383 56.400 0.149 0.000 0.867 104 E CB -0.995 28.764 29.700 0.097 0.000 0.858 104 E HN 0.260 nan 8.360 nan 0.000 0.513 105 Y N 2.475 122.874 120.300 0.164 0.000 2.810 105 Y HA -0.067 4.485 4.550 0.003 0.000 0.332 105 Y C 0.702 176.686 175.900 0.141 0.000 1.243 105 Y CA 0.479 58.686 58.100 0.179 0.000 1.537 105 Y CB 0.583 39.185 38.460 0.236 0.000 1.265 105 Y HN -0.084 nan 8.280 nan 0.000 0.572 106 S N 3.524 119.164 115.700 -0.100 0.000 2.549 106 S HA 0.018 4.491 4.470 0.004 0.000 0.279 106 S C 0.828 175.441 174.600 0.021 0.000 1.321 106 S CA -0.812 57.360 58.200 -0.047 0.000 1.054 106 S CB 0.398 63.509 63.200 -0.148 0.000 0.899 106 S HN 0.734 nan 8.310 nan 0.000 0.497 107 D N 3.457 123.852 120.400 -0.009 0.000 2.309 107 D HA -0.053 4.590 4.640 0.004 0.000 0.212 107 D C 1.682 177.932 176.300 -0.083 0.000 0.968 107 D CA 1.078 55.081 54.000 0.004 0.000 0.882 107 D CB -0.280 40.514 40.800 -0.010 0.000 0.918 107 D HN 0.604 nan 8.370 nan 0.000 0.503 108 T N 0.083 114.473 114.554 -0.273 0.000 2.833 108 T HA -0.117 4.235 4.350 0.004 0.000 0.269 108 T C 0.624 175.032 174.700 -0.486 0.000 1.054 108 T CA 0.652 62.460 62.100 -0.487 0.000 1.135 108 T CB -0.112 68.251 68.868 -0.842 0.000 0.869 108 T HN 0.087 nan 8.240 nan 0.000 0.466 109 F N 0.757 120.740 119.950 0.054 0.000 2.883 109 F HA 0.606 5.135 4.527 0.003 0.000 0.312 109 F C 1.343 177.268 175.800 0.208 0.000 1.246 109 F CA -1.670 56.403 58.000 0.122 0.000 1.238 109 F CB -0.697 38.374 39.000 0.118 0.000 1.195 109 F HN 0.017 nan 8.300 nan 0.000 0.526 110 A N 0.305 123.256 122.820 0.219 0.000 2.076 110 A HA -0.188 4.135 4.320 0.004 0.000 0.220 110 A C 1.966 179.644 177.584 0.157 0.000 1.160 110 A CA 1.666 53.805 52.037 0.169 0.000 0.653 110 A CB -0.311 18.741 19.000 0.088 0.000 0.801 110 A HN 0.439 nan 8.150 nan 0.000 0.455 111 N N 0.488 119.288 118.700 0.167 0.000 2.280 111 N HA 0.034 4.777 4.740 0.004 0.000 0.192 111 N C -0.812 174.767 175.510 0.115 0.000 1.109 111 N CA 0.055 53.176 53.050 0.119 0.000 0.855 111 N CB 0.032 38.578 38.487 0.098 0.000 0.974 111 N HN 0.362 nan 8.380 nan 0.000 0.482 112 D N 1.335 121.835 120.400 0.167 0.000 2.443 112 D HA 0.103 4.746 4.640 0.004 0.000 0.239 112 D C 0.983 177.291 176.300 0.013 0.000 1.136 112 D CA 0.678 54.746 54.000 0.113 0.000 0.879 112 D CB 0.950 41.879 40.800 0.215 0.000 1.195 112 D HN 0.200 nan 8.370 nan 0.000 0.443 113 T N -1.383 113.183 114.554 0.020 0.000 2.838 113 T HA 0.706 5.058 4.350 0.004 0.000 0.292 113 T C -0.788 173.947 174.700 0.060 0.000 1.113 113 T CA -1.055 61.060 62.100 0.025 0.000 1.008 113 T CB 1.187 70.077 68.868 0.037 0.000 1.259 113 T HN 0.277 nan 8.240 nan 0.000 0.520 114 L N 0.334 121.628 121.223 0.117 0.000 2.438 114 L HA 0.707 5.049 4.340 0.004 0.000 0.270 114 L C -0.951 176.057 176.870 0.230 0.000 0.972 114 L CA -0.492 54.454 54.840 0.175 0.000 0.831 114 L CB 1.878 44.062 42.059 0.209 0.000 1.273 114 L HN 0.984 nan 8.230 nan 0.000 0.405 115 E N 3.244 123.550 120.200 0.177 0.000 2.187 115 E HA 0.612 4.964 4.350 0.004 0.000 0.268 115 E C -1.451 175.254 176.600 0.175 0.000 0.896 115 E CA -0.329 56.158 56.400 0.145 0.000 0.766 115 E CB 2.043 31.791 29.700 0.080 0.000 1.142 115 E HN 0.628 nan 8.360 nan 0.000 0.408 116 T N 2.417 117.079 114.554 0.180 0.000 2.769 116 T HA 0.270 4.622 4.350 0.004 0.000 0.306 116 T C -1.615 173.164 174.700 0.132 0.000 1.400 116 T CA -0.650 61.550 62.100 0.168 0.000 1.007 116 T CB 1.434 70.418 68.868 0.193 0.000 1.392 116 T HN 0.500 nan 8.240 nan 0.000 0.500 117 E N 1.396 121.673 120.200 0.129 0.000 2.191 117 E HA 0.653 5.005 4.350 0.004 0.000 0.278 117 E C -0.795 175.859 176.600 0.091 0.000 0.972 117 E CA -0.617 55.867 56.400 0.140 0.000 0.804 117 E CB 1.746 31.578 29.700 0.219 0.000 1.110 117 E HN 0.409 nan 8.360 nan 0.000 0.394 118 I N 3.936 124.537 120.570 0.052 0.000 2.569 118 I HA 0.290 4.462 4.170 0.004 0.000 0.290 118 I C -2.404 173.637 176.117 -0.126 0.000 1.088 118 I CA -2.460 58.793 61.300 -0.080 0.000 1.047 118 I CB 2.421 40.372 38.000 -0.082 0.000 1.237 118 I HN 0.285 nan 8.210 nan 0.000 0.421 119 P HA 0.081 nan 4.420 nan 0.000 0.274 119 P C 0.370 177.688 177.300 0.029 0.000 1.231 119 P CA -0.062 62.715 63.100 -0.538 0.000 0.790 119 P CB 1.241 32.431 31.700 -0.849 0.000 0.951 120 E N 2.154 122.480 120.200 0.210 0.000 2.147 120 E HA -0.269 4.083 4.350 0.004 0.000 0.199 120 E C 1.967 178.682 176.600 0.192 0.000 1.005 120 E CA 1.498 58.105 56.400 0.345 0.000 0.810 120 E CB -0.070 29.934 29.700 0.506 0.000 0.736 120 E HN 0.417 nan 8.360 nan 0.000 0.460 121 R N -0.752 119.805 120.500 0.096 0.000 2.159 121 R HA -0.190 4.152 4.340 0.004 0.000 0.237 121 R C 1.320 177.541 176.300 -0.132 0.000 1.131 121 R CA 1.760 57.839 56.100 -0.036 0.000 0.982 121 R CB -0.605 29.608 30.300 -0.144 0.000 0.868 121 R HN 0.276 nan 8.270 nan 0.000 0.453 122 Y N 1.072 121.349 120.300 -0.038 0.000 2.482 122 Y HA 0.303 4.856 4.550 0.005 0.000 0.270 122 Y C 0.570 176.416 175.900 -0.090 0.000 1.152 122 Y CA -0.198 57.864 58.100 -0.063 0.000 1.292 122 Y CB 0.450 38.859 38.460 -0.084 0.000 1.070 122 Y HN -0.074 nan 8.280 nan 0.000 0.528 123 L N 1.781 123.013 121.223 0.014 0.000 2.307 123 L HA 0.403 4.745 4.340 0.004 0.000 0.282 123 L C -0.295 176.522 176.870 -0.088 0.000 1.051 123 L CA -0.663 54.063 54.840 -0.191 0.000 0.804 123 L CB 1.446 43.145 42.059 -0.600 0.000 1.197 123 L HN 0.146 nan 8.230 nan 0.000 0.431 124 E N 1.318 121.430 120.200 -0.148 0.000 2.314 124 E HA 0.380 4.732 4.350 0.004 0.000 0.272 124 E C -1.215 175.357 176.600 -0.046 0.000 0.884 124 E CA -1.274 55.144 56.400 0.029 0.000 0.753 124 E CB 2.128 31.843 29.700 0.024 0.000 1.213 124 E HN 0.231 nan 8.360 nan 0.000 0.432 125 K N 1.731 122.211 120.400 0.135 0.000 2.511 125 K HA 0.161 4.483 4.320 0.004 0.000 0.280 125 K C -0.301 176.297 176.600 -0.004 0.000 1.008 125 K CA 0.517 56.860 56.287 0.094 0.000 1.050 125 K CB 0.399 32.983 32.500 0.140 0.000 0.889 125 K HN 0.635 nan 8.250 nan 0.000 0.484 126 A N 0.000 122.793 122.820 -0.045 0.000 2.254 126 A HA 0.000 4.322 4.320 0.004 0.000 0.244 126 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 126 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486