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 2p43_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSQVQLVESG GGLVQAGGSL RLScAASGYA YTYIYXGWFR QAPGKEREGV DATA SEQUENCE AAXDSGGGGT LYADSVKGRF TISRDKGKNT VYLQXDSLKP EDTATYYcAA DATA SEQUENCE GGYELRDRTY GQWGQGTQVT VSS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -1 G C 0.000 174.916 174.900 0.027 0.000 0.946 -1 G CA 0.000 45.113 45.100 0.022 0.000 0.502 0 S N 0.310 116.028 115.700 0.029 0.000 2.489 0 S HA 0.226 4.696 4.470 0.001 0.000 0.228 0 S C 0.735 175.364 174.600 0.049 0.000 0.995 0 S CA 0.710 58.931 58.200 0.034 0.000 0.934 0 S CB 0.098 63.315 63.200 0.029 0.000 0.771 0 S HN 0.312 nan 8.310 nan 0.000 0.522 1 Q N 1.491 121.322 119.800 0.051 0.000 2.245 1 Q HA 0.495 4.836 4.340 0.001 0.000 0.256 1 Q C -0.705 175.342 176.000 0.078 0.000 0.942 1 Q CA -0.564 55.276 55.803 0.061 0.000 0.896 1 Q CB 1.942 30.711 28.738 0.051 0.000 1.272 1 Q HN 0.142 nan 8.270 nan 0.000 0.442 2 V N 3.046 123.018 119.914 0.097 0.000 2.521 2 V HA 0.038 4.159 4.120 0.001 0.000 0.286 2 V C 0.172 176.317 176.094 0.086 0.000 1.034 2 V CA 0.200 62.571 62.300 0.118 0.000 1.045 2 V CB 0.375 32.286 31.823 0.147 0.000 0.974 2 V HN 0.616 nan 8.190 nan 0.000 0.480 3 Q N 4.943 124.792 119.800 0.081 0.000 2.304 3 Q HA 0.534 4.874 4.340 0.001 0.000 0.270 3 Q C -1.304 174.724 176.000 0.047 0.000 1.035 3 Q CA -0.640 55.198 55.803 0.058 0.000 0.781 3 Q CB 2.662 31.431 28.738 0.052 0.000 1.261 3 Q HN 0.609 nan 8.270 nan 0.000 0.444 4 L N 3.065 124.302 121.223 0.022 0.000 2.259 4 L HA 0.387 4.727 4.340 0.001 0.000 0.288 4 L C -0.418 176.455 176.870 0.004 0.000 1.051 4 L CA -0.782 54.050 54.840 -0.013 0.000 0.824 4 L CB 0.751 42.764 42.059 -0.077 0.000 1.206 4 L HN 0.323 nan 8.230 nan 0.000 0.429 5 V N 3.568 123.488 119.914 0.010 0.000 2.368 5 V HA 0.174 4.294 4.120 0.001 0.000 0.266 5 V C 0.325 176.434 176.094 0.024 0.000 1.045 5 V CA -0.487 61.827 62.300 0.023 0.000 0.899 5 V CB 1.033 32.871 31.823 0.025 0.000 1.006 5 V HN 0.709 nan 8.190 nan 0.000 0.470 6 E N 3.176 123.407 120.200 0.052 0.000 2.231 6 E HA 0.681 5.031 4.350 0.001 0.000 0.277 6 E C -0.278 176.365 176.600 0.071 0.000 0.999 6 E CA -0.311 56.154 56.400 0.108 0.000 0.827 6 E CB 1.773 31.575 29.700 0.171 0.000 1.101 6 E HN 0.822 nan 8.360 nan 0.000 0.393 7 S N 0.289 116.021 115.700 0.053 0.000 2.618 7 S HA 0.764 5.234 4.470 0.001 0.000 0.277 7 S C 0.552 175.131 174.600 -0.035 0.000 1.138 7 S CA -0.314 57.889 58.200 0.006 0.000 0.844 7 S CB 1.816 65.015 63.200 -0.003 0.000 1.127 7 S HN 0.803 nan 8.310 nan 0.000 0.474 8 G N -0.340 108.428 108.800 -0.053 0.000 2.201 8 G HA2 -0.016 3.944 3.960 0.001 0.000 0.212 8 G HA3 -0.016 3.944 3.960 0.001 0.000 0.212 8 G C 0.666 175.484 174.900 -0.137 0.000 0.994 8 G CA 0.277 45.324 45.100 -0.089 0.000 0.644 8 G HN 1.375 nan 8.290 nan 0.000 0.508 9 G N -0.281 108.435 108.800 -0.140 0.000 2.803 9 G HA2 0.718 4.679 3.960 0.001 0.000 0.177 9 G HA3 0.718 4.679 3.960 0.001 0.000 0.177 9 G C 1.169 175.995 174.900 -0.124 0.000 1.629 9 G CA 1.631 46.622 45.100 -0.181 0.000 1.077 9 G HN 2.072 nan 8.290 nan 0.000 0.556 10 G N -1.904 106.839 108.800 -0.095 0.000 2.447 10 G HA2 0.291 4.251 3.960 0.001 0.000 0.220 10 G HA3 0.291 4.251 3.960 0.001 0.000 0.220 10 G C -0.967 173.900 174.900 -0.055 0.000 1.261 10 G CA -0.091 44.973 45.100 -0.060 0.000 1.000 10 G HN 1.406 nan 8.290 nan 0.000 0.515 11 L N 0.109 121.309 121.223 -0.038 0.000 2.326 11 L HA 0.861 5.201 4.340 0.001 0.000 0.278 11 L C 0.297 177.146 176.870 -0.035 0.000 1.092 11 L CA -0.308 54.515 54.840 -0.028 0.000 0.810 11 L CB 1.268 43.317 42.059 -0.017 0.000 1.153 11 L HN 1.541 nan 8.230 nan 0.000 0.439 12 V N 4.483 124.378 119.914 -0.032 0.000 3.120 12 V HA 0.465 4.585 4.120 0.001 0.000 0.303 12 V C -0.896 175.186 176.094 -0.020 0.000 1.238 12 V CA -0.645 61.635 62.300 -0.034 0.000 1.008 12 V CB 2.532 34.323 31.823 -0.055 0.000 1.064 12 V HN 0.908 nan 8.190 nan 0.000 0.434 13 Q N 2.630 122.419 119.800 -0.017 0.000 2.306 13 Q HA 0.715 5.056 4.340 0.001 0.000 0.241 13 Q C 0.304 176.301 176.000 -0.005 0.000 0.948 13 Q CA 0.467 56.264 55.803 -0.009 0.000 0.886 13 Q CB 1.279 30.012 28.738 -0.008 0.000 1.227 13 Q HN 1.129 nan 8.270 nan 0.000 0.457 14 A N 1.182 124.003 122.820 0.002 0.000 2.561 14 A HA 0.367 4.688 4.320 0.001 0.000 0.234 14 A C 1.272 178.858 177.584 0.004 0.000 1.055 14 A CA 0.791 52.833 52.037 0.008 0.000 0.756 14 A CB -0.791 18.216 19.000 0.011 0.000 0.986 14 A HN 1.093 nan 8.150 nan 0.000 0.505 15 G N 1.158 109.963 108.800 0.008 0.000 2.217 15 G HA2 -0.015 3.946 3.960 0.001 0.000 0.246 15 G HA3 -0.015 3.946 3.960 0.001 0.000 0.246 15 G C 1.002 175.900 174.900 -0.002 0.000 0.990 15 G CA 0.636 45.739 45.100 0.004 0.000 0.627 15 G HN 1.969 nan 8.290 nan 0.000 0.522 16 G N -0.535 108.259 108.800 -0.009 0.000 2.525 16 G HA2 0.636 4.597 3.960 0.001 0.000 0.287 16 G HA3 0.636 4.597 3.960 0.001 0.000 0.287 16 G C -0.133 174.745 174.900 -0.037 0.000 1.350 16 G CA 0.652 45.738 45.100 -0.023 0.000 1.039 16 G HN 0.962 nan 8.290 nan 0.000 0.513 17 S N -1.380 114.285 115.700 -0.058 0.000 2.570 17 S HA 0.726 5.197 4.470 0.001 0.000 0.286 17 S C -0.815 173.712 174.600 -0.122 0.000 1.099 17 S CA -0.392 57.754 58.200 -0.089 0.000 0.913 17 S CB 1.633 64.789 63.200 -0.074 0.000 1.085 17 S HN 0.461 nan 8.310 nan 0.000 0.480 18 L N 1.386 122.497 121.223 -0.187 0.000 2.415 18 L HA 0.641 4.981 4.340 0.001 0.000 0.256 18 L C -0.610 176.106 176.870 -0.256 0.000 1.010 18 L CA -0.793 53.919 54.840 -0.213 0.000 0.826 18 L CB 2.441 44.339 42.059 -0.269 0.000 1.405 18 L HN 0.509 nan 8.230 nan 0.000 0.410 19 R N 1.643 122.014 120.500 -0.215 0.000 2.480 19 R HA 0.688 5.029 4.340 0.001 0.000 0.306 19 R C -1.580 174.563 176.300 -0.260 0.000 0.958 19 R CA -0.481 55.495 56.100 -0.208 0.000 0.861 19 R CB 1.243 31.500 30.300 -0.073 0.000 1.171 19 R HN 0.521 nan 8.270 nan 0.000 0.445 20 L N 3.137 124.109 121.223 -0.418 0.000 2.325 20 L HA 0.526 4.866 4.340 0.001 0.000 0.279 20 L C -0.030 176.659 176.870 -0.302 0.000 1.054 20 L CA -0.713 53.832 54.840 -0.491 0.000 0.804 20 L CB 1.774 43.186 42.059 -1.077 0.000 1.200 20 L HN 0.759 nan 8.230 nan 0.000 0.436 21 S N 1.357 116.964 115.700 -0.154 0.000 2.548 21 S HA 0.671 5.141 4.470 0.001 0.000 0.286 21 S C -0.964 173.631 174.600 -0.008 0.000 1.098 21 S CA -0.780 57.217 58.200 -0.340 0.000 0.930 21 S CB 2.065 64.908 63.200 -0.595 0.000 1.070 21 S HN 0.779 nan 8.310 nan 0.000 0.480 22 c N 2.483 121.022 118.600 -0.102 0.000 2.642 22 c HA 0.859 5.430 4.570 0.001 0.000 0.344 22 c C -0.443 173.593 174.090 -0.090 0.000 1.110 22 c CA 0.150 56.443 56.329 -0.059 0.000 1.298 22 c CB 0.105 42.498 42.510 -0.194 0.000 1.827 22 c HN 1.367 nan 8.230 nan 0.000 0.467 23 A N 4.566 127.364 122.820 -0.036 0.000 2.319 23 A HA 0.859 5.180 4.320 0.001 0.000 0.310 23 A C -0.004 177.603 177.584 0.038 0.000 1.152 23 A CA 0.096 52.147 52.037 0.022 0.000 0.783 23 A CB 1.000 20.026 19.000 0.044 0.000 1.184 23 A HN 2.042 nan 8.150 nan 0.000 0.474 24 A N 2.389 125.254 122.820 0.075 0.000 2.328 24 A HA 0.674 4.994 4.320 0.001 0.000 0.284 24 A C 0.614 178.274 177.584 0.127 0.000 1.160 24 A CA 0.249 52.355 52.037 0.115 0.000 0.818 24 A CB 0.050 19.181 19.000 0.218 0.000 1.087 24 A HN 1.788 nan 8.150 nan 0.000 0.504 25 S N 1.073 116.839 115.700 0.110 0.000 2.607 25 S HA 0.788 5.259 4.470 0.001 0.000 0.303 25 S C 0.672 175.340 174.600 0.113 0.000 1.086 25 S CA 0.009 58.264 58.200 0.093 0.000 0.995 25 S CB 1.563 64.799 63.200 0.061 0.000 1.084 25 S HN 2.498 nan 8.310 nan 0.000 0.507 26 G N -0.286 108.567 108.800 0.088 0.000 2.176 26 G HA2 -0.223 3.738 3.960 0.001 0.000 0.232 26 G HA3 -0.223 3.738 3.960 0.001 0.000 0.232 26 G C -0.433 174.552 174.900 0.142 0.000 0.986 26 G CA 0.252 45.407 45.100 0.092 0.000 0.643 26 G HN 1.123 nan 8.290 nan 0.000 0.522 27 Y N 1.012 121.298 120.300 -0.023 0.000 2.328 27 Y HA 0.663 5.213 4.550 0.001 0.000 0.337 27 Y C 0.928 176.707 175.900 -0.201 0.000 0.966 27 Y CA -0.513 57.528 58.100 -0.099 0.000 1.136 27 Y CB 1.647 40.010 38.460 -0.162 0.000 1.170 27 Y HN 0.296 nan 8.280 nan 0.000 0.470 28 A N 5.018 127.369 122.820 -0.781 0.000 2.169 28 A HA 0.134 4.454 4.320 0.001 0.000 0.212 28 A C -0.449 176.433 177.584 -1.172 0.000 1.153 28 A CA 0.751 52.263 52.037 -0.876 0.000 0.756 28 A CB -0.409 18.024 19.000 -0.945 0.000 0.813 28 A HN 0.693 nan 8.150 nan 0.000 0.471 29 Y N -1.338 118.363 120.300 -1.000 0.000 2.782 29 Y HA 0.540 5.091 4.550 0.001 0.000 0.329 29 Y C 0.542 176.193 175.900 -0.415 0.000 1.192 29 Y CA -1.120 56.590 58.100 -0.650 0.000 1.216 29 Y CB 0.313 38.420 38.460 -0.589 0.000 1.447 29 Y HN -0.171 nan 8.280 nan 0.000 0.616 30 T N 0.905 115.485 114.554 0.043 0.000 2.771 30 T HA 0.320 4.671 4.350 0.001 0.000 0.281 30 T C -1.303 173.503 174.700 0.176 0.000 0.982 30 T CA -0.570 61.587 62.100 0.094 0.000 0.978 30 T CB -0.258 68.657 68.868 0.079 0.000 0.930 30 T HN 0.172 nan 8.240 nan 0.000 0.447 31 Y N 2.905 123.375 120.300 0.283 0.000 2.544 31 Y HA 0.125 4.675 4.550 0.001 0.000 0.330 31 Y C 1.627 177.586 175.900 0.098 0.000 1.136 31 Y CA -0.635 57.556 58.100 0.151 0.000 1.417 31 Y CB -0.170 38.325 38.460 0.058 0.000 1.229 31 Y HN 0.624 nan 8.280 nan 0.000 0.532 32 I N 1.888 122.602 120.570 0.241 0.000 2.163 32 I HA -0.253 3.917 4.170 0.001 0.000 0.240 32 I C 0.345 176.507 176.117 0.075 0.000 1.081 32 I CA 1.273 62.648 61.300 0.126 0.000 1.353 32 I CB -0.125 37.950 38.000 0.124 0.000 1.054 32 I HN 0.482 nan 8.210 nan 0.000 0.407 36 W N -0.304 120.897 121.300 -0.165 0.000 2.587 36 W HA 0.759 5.419 4.660 0.001 0.000 0.324 36 W C -0.864 175.543 176.519 -0.186 0.000 1.040 36 W CA -0.583 56.753 57.345 -0.015 0.000 1.222 36 W CB 1.950 31.469 29.460 0.098 0.000 1.381 36 W HN 0.347 nan 8.180 nan 0.000 0.483 37 F N 2.233 122.378 119.950 0.324 0.000 2.575 37 F HA 0.691 5.219 4.527 0.001 0.000 0.330 37 F C 0.316 176.266 175.800 0.250 0.000 1.056 37 F CA -1.347 56.810 58.000 0.262 0.000 0.964 37 F CB 1.821 41.005 39.000 0.307 0.000 1.258 37 F HN 0.225 nan 8.300 nan 0.000 0.484 38 R N 0.851 121.489 120.500 0.231 0.000 2.740 38 R HA 0.583 4.923 4.340 0.001 0.000 0.273 38 R C -1.879 174.463 176.300 0.070 0.000 0.998 38 R CA -1.048 55.022 56.100 -0.050 0.000 0.900 38 R CB 2.093 31.965 30.300 -0.714 0.000 1.223 38 R HN 0.707 nan 8.270 nan 0.000 0.466 39 Q N 2.059 121.921 119.800 0.102 0.000 2.363 39 Q HA 0.515 4.856 4.340 0.001 0.000 0.265 39 Q C -1.250 174.771 176.000 0.035 0.000 1.032 39 Q CA -0.520 55.333 55.803 0.083 0.000 0.746 39 Q CB 1.985 30.806 28.738 0.139 0.000 1.237 39 Q HN 0.788 nan 8.270 nan 0.000 0.475 40 A N 4.891 127.718 122.820 0.012 0.000 2.322 40 A HA 0.595 4.915 4.320 0.001 0.000 0.269 40 A C -2.340 175.260 177.584 0.027 0.000 1.094 40 A CA -1.403 50.647 52.037 0.022 0.000 0.807 40 A CB 0.026 19.038 19.000 0.021 0.000 1.047 40 A HN 0.601 nan 8.150 nan 0.000 0.487 41 P HA 0.204 nan 4.420 nan 0.000 0.262 41 P C 0.973 178.284 177.300 0.019 0.000 1.182 41 P CA 1.998 65.113 63.100 0.025 0.000 0.761 41 P CB 0.450 32.166 31.700 0.026 0.000 0.795 42 G N 1.255 110.063 108.800 0.014 0.000 2.179 42 G HA2 -0.205 3.756 3.960 0.001 0.000 0.260 42 G HA3 -0.205 3.756 3.960 0.001 0.000 0.260 42 G C 0.061 174.966 174.900 0.007 0.000 0.977 42 G CA -0.009 45.097 45.100 0.009 0.000 0.641 42 G HN 0.536 nan 8.290 nan 0.000 0.533 43 K N 0.377 120.782 120.400 0.009 0.000 2.443 43 K HA 0.487 4.807 4.320 0.001 0.000 0.251 43 K C 0.133 176.735 176.600 0.004 0.000 0.972 43 K CA -0.792 55.499 56.287 0.007 0.000 0.833 43 K CB 1.711 34.217 32.500 0.010 0.000 1.317 43 K HN 0.382 nan 8.250 nan 0.000 0.441 44 E N 1.277 121.477 120.200 0.001 0.000 2.392 44 E HA 0.086 4.437 4.350 0.001 0.000 0.259 44 E C 0.100 176.703 176.600 0.004 0.000 1.108 44 E CA -0.333 56.063 56.400 -0.007 0.000 0.916 44 E CB 0.831 30.526 29.700 -0.007 0.000 0.989 44 E HN 0.219 nan 8.360 nan 0.000 0.432 45 R N 1.635 122.128 120.500 -0.012 0.000 2.623 45 R HA -0.045 4.296 4.340 0.001 0.000 0.271 45 R C -0.310 176.045 176.300 0.092 0.000 1.043 45 R CA 0.512 56.624 56.100 0.020 0.000 1.083 45 R CB 0.348 30.597 30.300 -0.086 0.000 0.974 45 R HN 0.604 nan 8.270 nan 0.000 0.436 46 E N 2.160 122.455 120.200 0.160 0.000 2.367 46 E HA 0.394 4.745 4.350 0.001 0.000 0.273 46 E C -0.841 175.883 176.600 0.206 0.000 0.903 46 E CA -1.280 55.221 56.400 0.169 0.000 0.764 46 E CB 1.440 31.181 29.700 0.069 0.000 1.252 46 E HN 0.632 nan 8.360 nan 0.000 0.446 47 G N 0.786 109.629 108.800 0.073 0.000 2.378 47 G HA2 0.314 4.275 3.960 0.001 0.000 0.255 47 G HA3 0.314 4.275 3.960 0.001 0.000 0.255 47 G C 0.318 175.072 174.900 -0.243 0.000 1.270 47 G CA -0.433 44.395 45.100 -0.454 0.000 0.876 47 G HN 0.340 nan 8.290 nan 0.000 0.521 48 V N 2.015 121.790 119.914 -0.232 0.000 2.690 48 V HA 0.547 4.667 4.120 0.001 0.000 0.240 48 V C 1.264 177.398 176.094 0.066 0.000 1.078 48 V CA 1.553 63.873 62.300 0.033 0.000 1.102 48 V CB -0.274 31.698 31.823 0.248 0.000 0.800 48 V HN 1.071 nan 8.190 nan 0.000 0.479 49 A N -0.939 121.870 122.820 -0.019 0.000 2.594 49 A HA 0.913 5.233 4.320 0.001 0.000 0.296 49 A C -0.896 176.616 177.584 -0.119 0.000 1.061 49 A CA 0.215 52.206 52.037 -0.078 0.000 0.689 49 A CB 1.512 20.568 19.000 0.094 0.000 1.280 49 A HN 0.765 nan 8.150 nan 0.000 0.406 53 S N -1.245 114.375 115.700 -0.132 0.000 2.474 53 S HA 0.108 4.578 4.470 0.001 0.000 0.235 53 S C 1.859 176.444 174.600 -0.025 0.000 0.997 53 S CA 0.823 59.005 58.200 -0.030 0.000 0.949 53 S CB -0.617 62.591 63.200 0.013 0.000 0.766 53 S HN 0.784 nan 8.310 nan 0.000 0.517 54 G N 0.459 109.230 108.800 -0.048 0.000 2.920 54 G HA2 0.414 4.375 3.960 0.001 0.000 0.208 54 G HA3 0.414 4.375 3.960 0.001 0.000 0.208 54 G C 1.083 175.969 174.900 -0.024 0.000 1.159 54 G CA 0.023 45.106 45.100 -0.027 0.000 0.784 54 G HN 1.249 nan 8.290 nan 0.000 0.535 55 G N -1.467 107.312 108.800 -0.034 0.000 2.179 55 G HA2 -0.024 3.937 3.960 0.001 0.000 0.260 55 G HA3 -0.024 3.937 3.960 0.001 0.000 0.260 55 G C 0.727 175.613 174.900 -0.022 0.000 0.977 55 G CA 0.365 45.456 45.100 -0.015 0.000 0.641 55 G HN 1.065 nan 8.290 nan 0.000 0.533 56 G N -1.751 107.019 108.800 -0.051 0.000 2.795 56 G HA2 0.626 4.586 3.960 0.001 0.000 0.267 56 G HA3 0.626 4.586 3.960 0.001 0.000 0.267 56 G C 1.347 176.209 174.900 -0.063 0.000 1.362 56 G CA 0.679 45.758 45.100 -0.035 0.000 1.048 56 G HN 1.808 nan 8.290 nan 0.000 0.547 57 G N -1.189 107.607 108.800 -0.007 0.000 2.258 57 G HA2 -0.216 3.745 3.960 0.001 0.000 0.274 57 G HA3 -0.216 3.745 3.960 0.001 0.000 0.274 57 G C 0.456 175.411 174.900 0.092 0.000 1.021 57 G CA 0.776 45.915 45.100 0.065 0.000 0.798 57 G HN 0.971 nan 8.290 nan 0.000 0.507 58 T N 0.423 114.994 114.554 0.028 0.000 2.834 58 T HA 0.538 4.889 4.350 0.001 0.000 0.298 58 T C 0.483 175.137 174.700 -0.077 0.000 0.966 58 T CA 0.223 62.301 62.100 -0.036 0.000 1.141 58 T CB 1.367 70.217 68.868 -0.030 0.000 0.905 58 T HN 0.379 nan 8.240 nan 0.000 0.535 59 L N 3.077 124.182 121.223 -0.197 0.000 2.401 59 L HA 0.610 4.951 4.340 0.001 0.000 0.266 59 L C -1.246 175.416 176.870 -0.347 0.000 0.991 59 L CA -1.153 53.587 54.840 -0.167 0.000 0.818 59 L CB 1.822 43.822 42.059 -0.098 0.000 1.321 59 L HN 0.593 nan 8.230 nan 0.000 0.413 60 Y N 0.548 120.855 120.300 0.010 0.000 2.477 60 Y HA 0.639 5.189 4.550 0.001 0.000 0.347 60 Y C 0.426 176.308 175.900 -0.030 0.000 0.981 60 Y CA -0.829 57.272 58.100 0.002 0.000 1.033 60 Y CB 2.115 40.580 38.460 0.010 0.000 1.245 60 Y HN 0.622 nan 8.280 nan 0.000 0.455 61 A N 1.304 124.192 122.820 0.114 0.000 2.531 61 A HA -0.001 4.320 4.320 0.001 0.000 0.236 61 A C 1.164 178.761 177.584 0.021 0.000 1.062 61 A CA 0.415 52.473 52.037 0.035 0.000 0.760 61 A CB -0.018 18.981 19.000 -0.001 0.000 0.995 61 A HN 0.999 nan 8.150 nan 0.000 0.501 62 D N 1.347 121.747 120.400 0.001 0.000 2.149 62 D HA -0.188 4.452 4.640 0.001 0.000 0.198 62 D C 2.031 178.294 176.300 -0.061 0.000 0.990 62 D CA 2.245 56.235 54.000 -0.017 0.000 0.839 62 D CB 0.070 40.862 40.800 -0.013 0.000 0.948 62 D HN 0.612 nan 8.370 nan 0.000 0.460 63 S N -0.847 114.804 115.700 -0.080 0.000 2.515 63 S HA -0.089 4.382 4.470 0.001 0.000 0.231 63 S C 1.817 176.282 174.600 -0.225 0.000 0.987 63 S CA 0.865 58.993 58.200 -0.120 0.000 0.936 63 S CB 0.019 63.161 63.200 -0.097 0.000 0.766 63 S HN 0.306 nan 8.310 nan 0.000 0.528 64 V N -2.613 117.126 119.914 -0.290 0.000 3.477 64 V HA 0.425 4.546 4.120 0.001 0.000 0.297 64 V C 0.453 176.325 176.094 -0.370 0.000 1.433 64 V CA -0.571 61.399 62.300 -0.551 0.000 1.052 64 V CB -0.659 30.609 31.823 -0.924 0.000 0.895 64 V HN 0.289 nan 8.190 nan 0.000 0.438 65 K N 1.422 121.679 120.400 -0.239 0.000 2.484 65 K HA 0.372 4.693 4.320 0.001 0.000 0.280 65 K C 1.339 177.798 176.600 -0.236 0.000 1.013 65 K CA 1.294 57.417 56.287 -0.274 0.000 1.029 65 K CB 0.170 32.593 32.500 -0.128 0.000 0.902 65 K HN 0.816 nan 8.250 nan 0.000 0.481 66 G N 3.830 112.470 108.800 -0.266 0.000 2.225 66 G HA2 -0.293 3.668 3.960 0.001 0.000 0.254 66 G HA3 -0.293 3.668 3.960 0.001 0.000 0.254 66 G C 0.862 175.698 174.900 -0.106 0.000 0.988 66 G CA 0.458 45.464 45.100 -0.156 0.000 0.625 66 G HN 0.724 nan 8.290 nan 0.000 0.527 67 R N -1.087 119.354 120.500 -0.097 0.000 2.310 67 R HA 0.402 4.743 4.340 0.001 0.000 0.199 67 R C 0.574 177.037 176.300 0.271 0.000 0.891 67 R CA -0.021 56.111 56.100 0.054 0.000 1.060 67 R CB 0.480 30.806 30.300 0.044 0.000 1.188 67 R HN 0.356 nan 8.270 nan 0.000 0.607 68 F N 1.013 120.874 119.950 -0.148 0.000 2.450 68 F HA 0.377 4.905 4.527 0.001 0.000 0.332 68 F C 0.061 175.807 175.800 -0.090 0.000 1.093 68 F CA -0.872 57.080 58.000 -0.080 0.000 1.003 68 F CB 2.275 41.285 39.000 0.016 0.000 1.151 68 F HN -0.241 nan 8.300 nan 0.000 0.474 69 T N 4.173 118.842 114.554 0.191 0.000 2.879 69 T HA 0.372 4.723 4.350 0.001 0.000 0.290 69 T C -0.657 174.219 174.700 0.293 0.000 0.993 69 T CA -0.444 61.801 62.100 0.241 0.000 0.975 69 T CB 1.694 70.629 68.868 0.112 0.000 0.981 69 T HN 0.416 nan 8.240 nan 0.000 0.439 70 I N 3.384 124.196 120.570 0.404 0.000 2.488 70 I HA 0.662 4.832 4.170 0.001 0.000 0.299 70 I C -0.175 176.067 176.117 0.208 0.000 0.984 70 I CA -0.063 61.398 61.300 0.269 0.000 1.250 70 I CB 0.894 39.014 38.000 0.199 0.000 1.389 70 I HN 0.772 nan 8.210 nan 0.000 0.488 71 S N 6.222 122.050 115.700 0.214 0.000 2.546 71 S HA 0.575 5.046 4.470 0.001 0.000 0.274 71 S C -0.328 174.383 174.600 0.186 0.000 1.121 71 S CA -0.931 57.360 58.200 0.152 0.000 0.887 71 S CB 2.093 65.342 63.200 0.081 0.000 1.094 71 S HN 0.764 nan 8.310 nan 0.000 0.474 72 R N 0.318 120.892 120.500 0.122 0.000 2.629 72 R HA 0.188 4.529 4.340 0.001 0.000 0.408 72 R C -0.335 176.012 176.300 0.079 0.000 1.057 72 R CA 0.064 56.242 56.100 0.131 0.000 1.119 72 R CB 0.269 30.629 30.300 0.099 0.000 1.403 72 R HN 0.822 nan 8.270 nan 0.000 0.576 73 D N 0.125 120.543 120.400 0.031 0.000 2.342 73 D HA -0.018 4.622 4.640 0.001 0.000 0.221 73 D C 0.356 176.640 176.300 -0.026 0.000 1.101 73 D CA 0.012 54.013 54.000 0.002 0.000 0.837 73 D CB 0.316 41.109 40.800 -0.012 0.000 0.938 73 D HN 0.023 nan 8.370 nan 0.000 0.508 74 K N 0.714 121.092 120.400 -0.036 0.000 2.861 74 K HA 0.507 4.828 4.320 0.001 0.000 0.210 74 K C 0.169 176.801 176.600 0.053 0.000 1.112 74 K CA -0.281 55.958 56.287 -0.081 0.000 1.076 74 K CB 1.436 33.703 32.500 -0.388 0.000 0.853 74 K HN 0.217 nan 8.250 nan 0.000 0.463 75 G N 1.414 110.260 108.800 0.076 0.000 2.348 75 G HA2 -0.120 3.841 3.960 0.001 0.000 0.606 75 G HA3 -0.120 3.841 3.960 0.001 0.000 0.606 75 G C -1.495 173.465 174.900 0.100 0.000 1.466 75 G CA -1.098 44.058 45.100 0.093 0.000 0.950 75 G HN 0.102 nan 8.290 nan 0.000 0.657 76 K N 0.891 121.336 120.400 0.076 0.000 2.448 76 K HA 0.174 4.494 4.320 0.001 0.000 0.278 76 K C 0.819 177.484 176.600 0.108 0.000 1.009 76 K CA 0.287 56.618 56.287 0.074 0.000 0.995 76 K CB 0.013 32.537 32.500 0.041 0.000 0.917 76 K HN 0.602 nan 8.250 nan 0.000 0.481 77 N N 1.773 120.556 118.700 0.137 0.000 2.716 77 N HA -0.180 4.561 4.740 0.001 0.000 0.250 77 N C -0.883 174.721 175.510 0.157 0.000 1.033 77 N CA 1.648 54.813 53.050 0.193 0.000 0.727 77 N CB -1.417 37.224 38.487 0.257 0.000 0.950 77 N HN 0.812 nan 8.380 nan 0.000 0.541 78 T N -3.888 110.762 114.554 0.160 0.000 2.885 78 T HA 0.737 5.088 4.350 0.001 0.000 0.285 78 T C -0.176 174.661 174.700 0.229 0.000 1.019 78 T CA -0.816 61.393 62.100 0.182 0.000 1.010 78 T CB 2.915 71.957 68.868 0.291 0.000 1.022 78 T HN 0.014 nan 8.240 nan 0.000 0.466 79 V N 3.221 123.255 119.914 0.200 0.000 2.808 79 V HA 0.676 4.797 4.120 0.001 0.000 0.308 79 V C -2.087 174.271 176.094 0.441 0.000 1.099 79 V CA -0.898 61.587 62.300 0.308 0.000 0.920 79 V CB 1.751 33.648 31.823 0.123 0.000 1.014 79 V HN 1.021 nan 8.190 nan 0.000 0.425 80 Y N 5.186 125.693 120.300 0.346 0.000 2.524 80 Y HA 0.759 5.310 4.550 0.001 0.000 0.344 80 Y C -0.501 175.491 175.900 0.152 0.000 1.012 80 Y CA -0.975 57.282 58.100 0.262 0.000 1.068 80 Y CB 2.366 40.891 38.460 0.108 0.000 1.249 80 Y HN 0.573 nan 8.280 nan 0.000 0.468 81 L N 3.196 124.373 121.223 -0.076 0.000 2.377 81 L HA 0.443 4.783 4.340 0.001 0.000 0.270 81 L C -0.559 176.123 176.870 -0.313 0.000 0.991 81 L CA -0.450 54.208 54.840 -0.303 0.000 0.851 81 L CB 1.089 42.611 42.059 -0.895 0.000 1.218 81 L HN 0.676 nan 8.230 nan 0.000 0.420 85 S N -0.180 115.545 115.700 0.042 0.000 3.631 85 S HA -0.213 4.257 4.470 0.001 0.000 0.366 85 S C 0.394 175.039 174.600 0.074 0.000 0.993 85 S CA 0.132 58.359 58.200 0.044 0.000 1.167 85 S CB -1.420 61.801 63.200 0.035 0.000 0.909 85 S HN 0.335 nan 8.310 nan 0.000 0.478 86 L N 0.813 122.079 121.223 0.072 0.000 2.456 86 L HA 0.199 4.540 4.340 0.001 0.000 0.272 86 L C 0.799 177.710 176.870 0.068 0.000 1.189 86 L CA 0.613 55.513 54.840 0.100 0.000 0.846 86 L CB 0.418 42.504 42.059 0.045 0.000 1.111 86 L HN 0.244 nan 8.230 nan 0.000 0.475 87 K N 3.722 124.170 120.400 0.080 0.000 2.267 87 K HA 0.349 4.669 4.320 0.001 0.000 0.246 87 K C -1.857 174.777 176.600 0.057 0.000 0.954 87 K CA -1.712 54.606 56.287 0.050 0.000 0.824 87 K CB 1.513 34.034 32.500 0.035 0.000 1.167 87 K HN 0.155 nan 8.250 nan 0.000 0.431 88 P HA -0.264 nan 4.420 nan 0.000 0.216 88 P C 0.747 178.079 177.300 0.053 0.000 1.150 88 P CA 1.357 64.481 63.100 0.041 0.000 0.843 88 P CB 0.168 31.885 31.700 0.028 0.000 0.787 89 E N -0.741 119.488 120.200 0.048 0.000 2.478 89 E HA -0.145 4.206 4.350 0.001 0.000 0.198 89 E C 0.557 177.206 176.600 0.083 0.000 1.046 89 E CA 0.852 57.282 56.400 0.050 0.000 0.870 89 E CB -0.820 28.897 29.700 0.028 0.000 0.818 89 E HN 0.304 nan 8.360 nan 0.000 0.527 90 D N 1.629 122.105 120.400 0.126 0.000 2.363 90 D HA -0.013 4.627 4.640 0.001 0.000 0.220 90 D C 0.011 176.476 176.300 0.275 0.000 0.994 90 D CA 0.428 54.570 54.000 0.237 0.000 0.890 90 D CB -0.022 40.965 40.800 0.311 0.000 0.906 90 D HN 0.061 nan 8.370 nan 0.000 0.530 91 T N 1.457 116.113 114.554 0.171 0.000 2.871 91 T HA 0.374 4.725 4.350 0.001 0.000 0.296 91 T C 0.276 175.076 174.700 0.166 0.000 0.998 91 T CA 0.166 62.361 62.100 0.159 0.000 1.162 91 T CB 0.780 69.702 68.868 0.090 0.000 0.947 91 T HN 0.189 nan 8.240 nan 0.000 0.536 92 A N 3.097 126.045 122.820 0.212 0.000 2.489 92 A HA 0.572 4.892 4.320 0.001 0.000 0.293 92 A C -0.356 177.314 177.584 0.144 0.000 1.004 92 A CA -1.056 51.045 52.037 0.107 0.000 0.626 92 A CB 0.647 19.603 19.000 -0.073 0.000 1.345 92 A HN 0.557 nan 8.150 nan 0.000 0.447 93 T N 1.723 116.302 114.554 0.042 0.000 2.749 93 T HA 0.524 4.874 4.350 0.001 0.000 0.295 93 T C -0.984 173.650 174.700 -0.110 0.000 0.936 93 T CA 0.691 62.773 62.100 -0.030 0.000 1.060 93 T CB -0.307 68.482 68.868 -0.132 0.000 0.904 93 T HN 0.323 nan 8.240 nan 0.000 0.500 94 Y N 2.370 122.612 120.300 -0.097 0.000 2.320 94 Y HA 0.448 4.999 4.550 0.001 0.000 0.334 94 Y C -0.265 175.688 175.900 0.090 0.000 1.055 94 Y CA -0.955 57.214 58.100 0.116 0.000 1.143 94 Y CB 0.813 39.346 38.460 0.121 0.000 1.193 94 Y HN 0.564 nan 8.280 nan 0.000 0.477 95 Y N 1.418 122.037 120.300 0.530 0.000 2.376 95 Y HA 0.400 4.951 4.550 0.001 0.000 0.340 95 Y C 0.043 176.062 175.900 0.199 0.000 0.965 95 Y CA -1.100 57.243 58.100 0.405 0.000 1.078 95 Y CB 1.339 40.072 38.460 0.455 0.000 1.193 95 Y HN 0.641 nan 8.280 nan 0.000 0.452 96 c N 3.148 121.668 118.600 -0.134 0.000 2.605 96 c HA 0.877 5.448 4.570 0.001 0.000 0.404 96 c C 0.208 174.000 174.090 -0.497 0.000 1.284 96 c CA -0.106 55.758 56.329 -0.775 0.000 2.199 96 c CB -1.160 40.827 42.510 -0.871 0.000 2.647 96 c HN 0.896 nan 8.230 nan 0.000 0.604 97 A N 3.659 126.056 122.820 -0.705 0.000 2.515 97 A HA 0.937 5.258 4.320 0.001 0.000 0.298 97 A C -0.896 176.321 177.584 -0.611 0.000 1.059 97 A CA 0.020 51.471 52.037 -0.975 0.000 0.698 97 A CB 1.403 19.303 19.000 -1.833 0.000 1.289 97 A HN 2.001 nan 8.150 nan 0.000 0.404 98 A N -0.269 122.245 122.820 -0.510 0.000 2.515 98 A HA 0.807 5.128 4.320 0.001 0.000 0.298 98 A C 0.593 177.856 177.584 -0.535 0.000 1.059 98 A CA 0.054 51.782 52.037 -0.515 0.000 0.698 98 A CB 1.048 19.408 19.000 -1.066 0.000 1.289 98 A HN 2.776 nan 8.150 nan 0.000 0.404 99 G N 0.083 108.672 108.800 -0.352 0.000 2.144 99 G HA2 0.169 4.130 3.960 0.001 0.000 0.218 99 G HA3 0.169 4.130 3.960 0.001 0.000 0.218 99 G C 0.799 175.492 174.900 -0.344 0.000 0.988 99 G CA 0.640 45.622 45.100 -0.195 0.000 0.659 99 G HN 1.923 nan 8.290 nan 0.000 0.522 100 G N -1.068 107.202 108.800 -0.882 0.000 2.940 100 G HA2 0.658 4.618 3.960 0.001 0.000 0.164 100 G HA3 0.658 4.618 3.960 0.001 0.000 0.164 100 G C -0.900 173.579 174.900 -0.703 0.000 1.326 100 G CA -0.486 43.870 45.100 -1.240 0.000 1.020 100 G HN 1.015 nan 8.290 nan 0.000 0.586 101 Y N 0.508 120.325 120.300 -0.805 0.000 2.396 101 Y HA 0.404 4.954 4.550 0.001 0.000 0.332 101 Y C 0.549 176.133 175.900 -0.526 0.000 1.034 101 Y CA -0.585 57.197 58.100 -0.529 0.000 1.057 101 Y CB 0.801 39.105 38.460 -0.259 0.000 1.220 101 Y HN 0.989 nan 8.280 nan 0.000 0.440 102 E N 2.525 121.807 120.200 -1.531 0.000 3.374 102 E HA -0.335 4.015 4.350 0.001 0.000 0.319 102 E C -0.418 175.976 176.600 -0.343 0.000 1.492 102 E CA 1.703 57.472 56.400 -1.052 0.000 1.899 102 E CB -0.886 28.222 29.700 -0.985 0.000 1.894 102 E HN 0.739 nan 8.360 nan 0.000 0.484 103 L N 0.592 121.715 121.223 -0.167 0.000 2.928 103 L HA 0.239 4.579 4.340 0.001 0.000 0.246 103 L C 0.590 177.617 176.870 0.263 0.000 1.239 103 L CA -0.093 54.737 54.840 -0.017 0.000 1.035 103 L CB 0.057 42.040 42.059 -0.127 0.000 1.360 103 L HN 0.137 nan 8.230 nan 0.000 0.529 104 R N 0.994 121.672 120.500 0.297 0.000 2.205 104 R HA 0.034 4.375 4.340 0.001 0.000 0.342 104 R C 0.914 177.449 176.300 0.392 0.000 1.058 104 R CA -0.273 55.997 56.100 0.284 0.000 0.904 104 R CB 0.629 31.031 30.300 0.170 0.000 1.089 104 R HN 0.162 nan 8.270 nan 0.000 0.471 105 D N 2.805 123.396 120.400 0.319 0.000 2.219 105 D HA -0.195 4.446 4.640 0.001 0.000 0.205 105 D C 1.075 177.499 176.300 0.208 0.000 0.970 105 D CA 1.049 55.110 54.000 0.101 0.000 0.851 105 D CB 0.069 40.782 40.800 -0.145 0.000 0.943 105 D HN 0.339 nan 8.370 nan 0.000 0.488 106 R N -0.022 120.559 120.500 0.135 0.000 2.193 106 R HA -0.052 4.288 4.340 0.001 0.000 0.229 106 R C 1.950 178.316 176.300 0.109 0.000 1.110 106 R CA 1.611 57.767 56.100 0.093 0.000 0.988 106 R CB -0.344 29.986 30.300 0.049 0.000 0.871 106 R HN 0.482 nan 8.270 nan 0.000 0.458 107 T N -3.125 111.501 114.554 0.120 0.000 3.081 107 T HA 0.002 4.353 4.350 0.001 0.000 0.255 107 T C 0.383 175.017 174.700 -0.109 0.000 1.113 107 T CA 0.176 62.275 62.100 -0.003 0.000 1.082 107 T CB -0.046 68.796 68.868 -0.045 0.000 0.939 107 T HN -0.030 nan 8.240 nan 0.000 0.506 108 Y N 0.901 121.184 120.300 -0.028 0.000 2.313 108 Y HA 0.601 5.151 4.550 0.001 0.000 0.332 108 Y C 1.499 177.357 175.900 -0.069 0.000 1.071 108 Y CA -0.371 57.611 58.100 -0.196 0.000 1.169 108 Y CB 1.580 39.685 38.460 -0.592 0.000 1.192 108 Y HN 0.120 nan 8.280 nan 0.000 0.487 109 G N 1.701 110.477 108.800 -0.041 0.000 2.944 109 G HA2 0.053 4.013 3.960 0.001 0.000 0.220 109 G HA3 0.053 4.013 3.960 0.001 0.000 0.220 109 G C 0.029 174.943 174.900 0.023 0.000 1.100 109 G CA -0.059 45.070 45.100 0.047 0.000 0.780 109 G HN 0.377 nan 8.290 nan 0.000 0.539 110 Q N -0.126 119.548 119.800 -0.209 0.000 2.331 110 Q HA 0.449 4.790 4.340 0.001 0.000 0.267 110 Q C -1.737 174.028 176.000 -0.391 0.000 1.006 110 Q CA -0.414 55.265 55.803 -0.206 0.000 0.818 110 Q CB 2.223 30.765 28.738 -0.328 0.000 1.276 110 Q HN 0.348 nan 8.270 nan 0.000 0.450 111 W N 0.284 121.517 121.300 -0.113 0.000 2.883 111 W HA 0.568 5.229 4.660 0.001 0.000 0.335 111 W C 0.616 177.113 176.519 -0.036 0.000 1.083 111 W CA -0.802 56.482 57.345 -0.102 0.000 1.233 111 W CB 1.707 31.094 29.460 -0.123 0.000 1.412 111 W HN 0.728 nan 8.180 nan 0.000 0.490 112 G N 0.967 109.886 108.800 0.198 0.000 2.636 112 G HA2 0.081 4.042 3.960 0.001 0.000 0.246 112 G HA3 0.081 4.042 3.960 0.001 0.000 0.246 112 G C 0.312 175.391 174.900 0.299 0.000 1.216 112 G CA -0.339 44.870 45.100 0.182 0.000 0.854 112 G HN 0.676 nan 8.290 nan 0.000 0.572 113 Q N -0.224 119.693 119.800 0.196 0.000 2.435 113 Q HA 0.272 4.612 4.340 0.001 0.000 0.207 113 Q C 1.127 177.224 176.000 0.163 0.000 0.956 113 Q CA 0.638 56.553 55.803 0.187 0.000 0.917 113 Q CB 0.296 29.097 28.738 0.106 0.000 0.997 113 Q HN 1.011 nan 8.270 nan 0.000 0.497 114 G N 0.410 109.235 108.800 0.041 0.000 2.906 114 G HA2 -0.111 3.850 3.960 0.001 0.000 0.686 114 G HA3 -0.111 3.850 3.960 0.001 0.000 0.686 114 G C -0.736 174.073 174.900 -0.152 0.000 1.170 114 G CA -0.864 44.023 45.100 -0.355 0.000 0.775 114 G HN -0.032 nan 8.290 nan 0.000 0.630 115 T N 2.023 116.513 114.554 -0.107 0.000 2.841 115 T HA 0.539 4.890 4.350 0.001 0.000 0.285 115 T C 0.140 174.843 174.700 0.006 0.000 0.991 115 T CA -0.463 61.630 62.100 -0.011 0.000 0.966 115 T CB 1.789 70.684 68.868 0.046 0.000 0.962 115 T HN 0.843 nan 8.240 nan 0.000 0.438 116 Q N 2.443 122.243 119.800 0.001 0.000 2.313 116 Q HA 0.407 4.748 4.340 0.001 0.000 0.266 116 Q C -1.121 174.895 176.000 0.026 0.000 0.989 116 Q CA 0.002 55.823 55.803 0.029 0.000 0.890 116 Q CB 0.501 29.247 28.738 0.014 0.000 1.200 116 Q HN 0.485 nan 8.270 nan 0.000 0.396 117 V N 4.517 124.478 119.914 0.079 0.000 2.444 117 V HA 0.488 4.609 4.120 0.001 0.000 0.294 117 V C -0.664 175.463 176.094 0.055 0.000 1.022 117 V CA -0.613 61.688 62.300 0.002 0.000 0.850 117 V CB 2.062 33.798 31.823 -0.146 0.000 0.992 117 V HN 0.892 nan 8.190 nan 0.000 0.426 118 T N 4.490 119.053 114.554 0.015 0.000 2.809 118 T HA 0.523 4.873 4.350 0.001 0.000 0.284 118 T C -0.481 174.228 174.700 0.014 0.000 0.992 118 T CA -0.400 61.717 62.100 0.028 0.000 0.957 118 T CB 1.601 70.480 68.868 0.018 0.000 0.942 118 T HN 0.294 nan 8.240 nan 0.000 0.439 119 V N 4.138 124.070 119.914 0.029 0.000 2.334 119 V HA 0.444 4.565 4.120 0.001 0.000 0.281 119 V C 0.515 176.621 176.094 0.020 0.000 1.016 119 V CA -0.867 61.446 62.300 0.021 0.000 0.832 119 V CB 1.055 32.901 31.823 0.038 0.000 0.999 119 V HN 1.047 nan 8.190 nan 0.000 0.439 120 S N 3.842 119.548 115.700 0.010 0.000 2.586 120 S HA 0.626 5.096 4.470 0.001 0.000 0.274 120 S C 0.206 174.812 174.600 0.009 0.000 1.281 120 S CA -0.625 57.581 58.200 0.009 0.000 1.035 120 S CB 1.513 64.716 63.200 0.004 0.000 0.962 120 S HN 0.570 nan 8.310 nan 0.000 0.512 121 S N 0.000 115.706 115.700 0.009 0.000 2.498 121 S HA 0.000 4.471 4.470 0.001 0.000 0.327 121 S CA 0.000 58.205 58.200 0.008 0.000 1.107 121 S CB 0.000 63.205 63.200 0.009 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517