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 2wp4_1_A DATA FIRST_RESID 10 DATA SEQUENCE YPYCRLTDQP LSVDEVLAAV SGPEQGGIVI FVGNVRDXXX XXXXTRLFYE DATA SEQUENCE AYPPMVIRTL MSIIGRCEDK AEGVRVAVAH RTGELQIGDA AVVIGASAPH DATA SEQUENCE RAEAFDAARM CIELLKQEVP IWKKEFSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 Y HA 0.000 nan 4.550 nan 0.000 0.201 10 Y C 0.000 175.919 175.900 0.032 0.000 1.272 10 Y CA 0.000 58.109 58.100 0.016 0.000 1.940 10 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 11 P HA 0.166 nan 4.420 nan 0.000 0.274 11 P C -1.341 176.061 177.300 0.170 0.000 1.237 11 P CA -0.518 62.673 63.100 0.151 0.000 0.793 11 P CB 0.455 32.224 31.700 0.116 0.000 0.977 12 Y N 1.211 121.543 120.300 0.053 0.000 2.496 12 Y HA 0.291 4.846 4.550 0.007 0.000 0.334 12 Y C -0.374 175.548 175.900 0.037 0.000 1.080 12 Y CA -0.023 58.102 58.100 0.041 0.000 1.355 12 Y CB 0.084 38.562 38.460 0.030 0.000 1.193 12 Y HN 0.485 nan 8.280 nan 0.000 0.523 13 C N 9.256 128.382 119.300 -0.290 0.000 2.892 13 C HA 0.572 5.041 4.460 0.015 0.000 0.360 13 C C -1.597 173.219 174.990 -0.290 0.000 1.054 13 C CA -0.710 58.200 59.018 -0.179 0.000 1.326 13 C CB -0.255 27.447 27.740 -0.063 0.000 1.806 13 C HN 0.883 nan 8.230 nan 0.000 0.490 14 R N 3.857 124.189 120.500 -0.280 0.000 2.686 14 R HA 0.700 5.049 4.340 0.015 0.000 0.286 14 R C -1.448 174.818 176.300 -0.057 0.000 0.969 14 R CA -0.815 55.152 56.100 -0.223 0.000 0.898 14 R CB 2.028 32.140 30.300 -0.312 0.000 1.183 14 R HN 0.655 nan 8.270 nan 0.000 0.456 15 L N 0.857 122.052 121.223 -0.046 0.000 2.343 15 L HA 0.538 4.887 4.340 0.015 0.000 0.278 15 L C -0.727 176.153 176.870 0.017 0.000 0.996 15 L CA 0.099 54.946 54.840 0.011 0.000 0.831 15 L CB 2.003 44.046 42.059 -0.027 0.000 1.232 15 L HN 0.672 nan 8.230 nan 0.000 0.413 16 T N 1.085 115.676 114.554 0.062 0.000 2.903 16 T HA 0.373 4.732 4.350 0.015 0.000 0.299 16 T C 0.053 174.802 174.700 0.082 0.000 1.093 16 T CA -0.270 61.862 62.100 0.054 0.000 1.002 16 T CB 1.215 70.109 68.868 0.043 0.000 1.127 16 T HN 0.685 nan 8.240 nan 0.000 0.488 17 D N 1.931 122.371 120.400 0.067 0.000 2.355 17 D HA 0.083 4.732 4.640 0.015 0.000 0.218 17 D C 0.602 176.936 176.300 0.057 0.000 1.004 17 D CA 0.467 54.511 54.000 0.073 0.000 0.880 17 D CB 0.136 40.976 40.800 0.066 0.000 0.911 17 D HN 0.471 nan 8.370 nan 0.000 0.528 18 Q N 0.657 120.486 119.800 0.050 0.000 2.205 18 Q HA 0.357 4.706 4.340 0.015 0.000 0.249 18 Q C -2.381 173.641 176.000 0.038 0.000 0.948 18 Q CA -2.411 53.414 55.803 0.038 0.000 0.895 18 Q CB 1.221 29.980 28.738 0.034 0.000 1.249 18 Q HN 0.015 nan 8.270 nan 0.000 0.458 19 P HA -0.089 nan 4.420 nan 0.000 0.262 19 P C -0.625 176.693 177.300 0.029 0.000 1.182 19 P CA 0.679 63.790 63.100 0.017 0.000 0.761 19 P CB 0.319 32.021 31.700 0.005 0.000 0.795 20 L N 1.723 122.963 121.223 0.029 0.000 2.452 20 L HA 0.185 4.534 4.340 0.015 0.000 0.267 20 L C 1.149 178.037 176.870 0.029 0.000 1.188 20 L CA 0.154 55.021 54.840 0.046 0.000 0.821 20 L CB 0.268 42.350 42.059 0.039 0.000 1.102 20 L HN 0.375 nan 8.230 nan 0.000 0.470 21 S N 0.856 116.584 115.700 0.046 0.000 2.438 21 S HA 0.271 4.750 4.470 0.015 0.000 0.316 21 S C 0.763 175.341 174.600 -0.037 0.000 1.084 21 S CA -0.796 57.408 58.200 0.007 0.000 1.107 21 S CB 1.422 64.634 63.200 0.020 0.000 0.981 21 S HN 0.396 nan 8.310 nan 0.000 0.466 22 V N 4.707 124.591 119.914 -0.050 0.000 2.358 22 V HA -0.082 4.047 4.120 0.015 0.000 0.246 22 V C 1.948 177.985 176.094 -0.096 0.000 1.047 22 V CA 1.807 64.064 62.300 -0.073 0.000 1.035 22 V CB -0.519 31.265 31.823 -0.065 0.000 0.658 22 V HN 0.763 nan 8.190 nan 0.000 0.452 23 D N 0.092 120.444 120.400 -0.081 0.000 2.116 23 D HA -0.212 4.437 4.640 0.015 0.000 0.193 23 D C 2.186 178.404 176.300 -0.136 0.000 0.998 23 D CA 1.604 55.552 54.000 -0.086 0.000 0.836 23 D CB -0.182 40.583 40.800 -0.058 0.000 0.951 23 D HN 0.549 nan 8.370 nan 0.000 0.449 24 E N 0.071 120.168 120.200 -0.172 0.000 2.051 24 E HA -0.114 4.244 4.350 0.015 0.000 0.192 24 E C 2.325 178.567 176.600 -0.597 0.000 0.991 24 E CA 0.579 56.787 56.400 -0.321 0.000 0.799 24 E CB 0.065 29.612 29.700 -0.254 0.000 0.748 24 E HN 0.058 nan 8.360 nan 0.000 0.449 25 V N 1.383 120.975 119.914 -0.537 0.000 2.343 25 V HA -0.237 3.892 4.120 0.015 0.000 0.247 25 V C 2.311 178.250 176.094 -0.259 0.000 1.051 25 V CA 1.409 63.433 62.300 -0.460 0.000 1.036 25 V CB -0.324 31.377 31.823 -0.203 0.000 0.654 25 V HN 0.240 nan 8.190 nan 0.000 0.451 26 L N 0.834 121.944 121.223 -0.187 0.000 2.046 26 L HA -0.069 4.280 4.340 0.015 0.000 0.208 26 L C 2.412 179.212 176.870 -0.117 0.000 1.077 26 L CA 2.435 57.201 54.840 -0.124 0.000 0.747 26 L CB -0.859 41.142 42.059 -0.097 0.000 0.896 26 L HN 0.205 nan 8.230 nan 0.000 0.432 27 A N -0.339 122.399 122.820 -0.136 0.000 1.898 27 A HA -0.058 4.271 4.320 0.015 0.000 0.216 27 A C 2.439 179.967 177.584 -0.094 0.000 1.181 27 A CA 1.561 53.536 52.037 -0.102 0.000 0.620 27 A CB -1.199 17.745 19.000 -0.093 0.000 0.819 27 A HN 0.584 nan 8.150 nan 0.000 0.442 28 A N -1.194 121.540 122.820 -0.143 0.000 2.076 28 A HA 0.065 4.394 4.320 0.015 0.000 0.220 28 A C 1.886 179.450 177.584 -0.033 0.000 1.160 28 A CA 1.840 53.831 52.037 -0.076 0.000 0.653 28 A CB -0.362 18.572 19.000 -0.110 0.000 0.801 28 A HN 0.516 nan 8.150 nan 0.000 0.455 29 V N -0.666 119.215 119.914 -0.055 0.000 3.528 29 V HA 0.121 4.250 4.120 0.015 0.000 0.294 29 V C 0.703 176.774 176.094 -0.038 0.000 1.404 29 V CA 0.409 62.687 62.300 -0.036 0.000 1.065 29 V CB 0.362 32.159 31.823 -0.043 0.000 0.904 29 V HN 0.394 nan 8.190 nan 0.000 0.435 30 S N 0.016 115.690 115.700 -0.043 0.000 2.632 30 S HA 0.757 5.235 4.470 0.015 0.000 0.267 30 S C 0.242 174.824 174.600 -0.030 0.000 1.276 30 S CA 0.272 58.449 58.200 -0.039 0.000 0.998 30 S CB 1.520 64.695 63.200 -0.041 0.000 0.953 30 S HN 0.670 nan 8.310 nan 0.000 0.547 31 G N 0.905 109.687 108.800 -0.030 0.000 2.384 31 G HA2 0.375 4.344 3.960 0.015 0.000 0.300 31 G HA3 0.375 4.344 3.960 0.015 0.000 0.300 31 G C -2.883 172.000 174.900 -0.028 0.000 1.582 31 G CA -0.857 44.227 45.100 -0.026 0.000 0.875 31 G HN 0.408 nan 8.290 nan 0.000 0.628 32 P HA -0.087 nan 4.420 nan 0.000 0.217 32 P C 1.158 178.439 177.300 -0.033 0.000 1.148 32 P CA 1.476 64.561 63.100 -0.025 0.000 0.834 32 P CB 0.348 32.035 31.700 -0.021 0.000 0.783 33 E N -1.758 118.419 120.200 -0.038 0.000 2.472 33 E HA 0.018 4.376 4.350 0.015 0.000 0.196 33 E C 0.158 176.715 176.600 -0.072 0.000 1.033 33 E CA -0.034 56.334 56.400 -0.053 0.000 0.886 33 E CB 0.016 29.687 29.700 -0.048 0.000 0.944 33 E HN 0.260 nan 8.360 nan 0.000 0.492 34 Q N 0.329 120.094 119.800 -0.058 0.000 2.389 34 Q HA 0.155 4.504 4.340 0.015 0.000 0.244 34 Q C 0.869 176.834 176.000 -0.059 0.000 1.056 34 Q CA -0.029 55.738 55.803 -0.060 0.000 0.908 34 Q CB 1.046 29.758 28.738 -0.045 0.000 1.273 34 Q HN 0.255 nan 8.270 nan 0.000 0.471 35 G N 1.814 110.566 108.800 -0.079 0.000 2.464 35 G HA2 0.064 4.033 3.960 0.015 0.000 0.217 35 G HA3 0.064 4.033 3.960 0.015 0.000 0.217 35 G C 0.572 175.462 174.900 -0.017 0.000 1.138 35 G CA 0.421 45.489 45.100 -0.052 0.000 0.793 35 G HN 0.555 nan 8.290 nan 0.000 0.539 36 G N -0.282 108.508 108.800 -0.016 0.000 2.590 36 G HA2 0.581 4.550 3.960 0.015 0.000 0.310 36 G HA3 0.581 4.550 3.960 0.015 0.000 0.310 36 G C -1.291 173.583 174.900 -0.042 0.000 1.347 36 G CA -0.613 44.486 45.100 -0.001 0.000 0.963 36 G HN 0.139 nan 8.290 nan 0.000 0.494 37 I N 2.040 122.567 120.570 -0.072 0.000 2.478 37 I HA 0.324 4.503 4.170 0.015 0.000 0.287 37 I C -0.622 175.387 176.117 -0.179 0.000 1.042 37 I CA -1.024 60.214 61.300 -0.103 0.000 1.067 37 I CB 2.423 40.378 38.000 -0.075 0.000 1.233 37 I HN 0.080 nan 8.210 nan 0.000 0.431 38 V N 7.274 127.049 119.914 -0.232 0.000 2.459 38 V HA 0.510 4.639 4.120 0.015 0.000 0.295 38 V C -0.128 175.877 176.094 -0.147 0.000 1.029 38 V CA -0.450 61.662 62.300 -0.313 0.000 0.874 38 V CB 2.126 33.611 31.823 -0.563 0.000 0.985 38 V HN 0.486 nan 8.190 nan 0.000 0.438 39 I N 4.984 125.495 120.570 -0.099 0.000 2.436 39 I HA 0.434 4.613 4.170 0.015 0.000 0.289 39 I C -1.040 175.099 176.117 0.036 0.000 1.010 39 I CA -0.409 60.873 61.300 -0.031 0.000 1.098 39 I CB 1.836 39.802 38.000 -0.056 0.000 1.266 39 I HN 0.577 nan 8.210 nan 0.000 0.434 40 F N 7.901 127.818 119.950 -0.054 0.000 2.427 40 F HA 0.668 5.211 4.527 0.027 0.000 0.346 40 F C -0.899 174.887 175.800 -0.023 0.000 1.120 40 F CA -0.590 57.391 58.000 -0.031 0.000 1.033 40 F CB 1.184 40.173 39.000 -0.018 0.000 1.126 40 F HN 0.039 nan 8.300 nan 0.000 0.462 41 V N 5.481 124.799 119.914 -0.994 0.000 2.409 41 V HA 0.541 4.670 4.120 0.015 0.000 0.291 41 V C 0.257 175.681 176.094 -1.117 0.000 1.020 41 V CA -0.730 61.113 62.300 -0.763 0.000 0.848 41 V CB 1.335 32.932 31.823 -0.378 0.000 0.990 41 V HN 0.992 nan 8.190 nan 0.000 0.430 42 G N 3.630 112.027 108.800 -0.672 0.000 2.475 42 G HA2 0.404 4.373 3.960 0.015 0.000 0.322 42 G HA3 0.404 4.373 3.960 0.015 0.000 0.322 42 G C -0.325 174.500 174.900 -0.126 0.000 1.044 42 G CA -0.400 44.539 45.100 -0.269 0.000 1.047 42 G HN 0.551 nan 8.290 nan 0.000 0.436 43 N N 0.745 119.377 118.700 -0.113 0.000 2.492 43 N HA 0.322 5.071 4.740 0.015 0.000 0.289 43 N C 0.125 175.623 175.510 -0.021 0.000 1.133 43 N CA -0.549 52.460 53.050 -0.068 0.000 0.961 43 N CB 2.156 40.595 38.487 -0.080 0.000 1.186 43 N HN 0.140 nan 8.380 nan 0.000 0.493 44 V N 2.585 122.481 119.914 -0.029 0.000 2.521 44 V HA 0.149 4.278 4.120 0.015 0.000 0.286 44 V C 1.172 177.251 176.094 -0.025 0.000 1.034 44 V CA 0.008 62.292 62.300 -0.028 0.000 1.045 44 V CB -0.030 31.748 31.823 -0.074 0.000 0.974 44 V HN 0.428 nan 8.190 nan 0.000 0.480 45 R N 2.531 123.026 120.500 -0.007 0.000 2.549 45 R HA 0.319 4.668 4.340 0.015 0.000 0.259 45 R C 0.045 176.339 176.300 -0.010 0.000 1.095 45 R CA -0.870 55.227 56.100 -0.005 0.000 1.148 45 R CB 0.803 31.109 30.300 0.011 0.000 1.181 45 R HN 0.737 nan 8.270 nan 0.000 0.571 55 R N 2.600 123.087 120.500 -0.022 0.000 2.474 55 R HA 0.785 5.134 4.340 0.015 0.000 0.295 55 R C -0.856 175.356 176.300 -0.148 0.000 0.980 55 R CA -0.945 55.090 56.100 -0.108 0.000 0.934 55 R CB 1.733 32.011 30.300 -0.037 0.000 1.101 55 R HN 0.456 nan 8.270 nan 0.000 0.469 56 L N 3.182 124.176 121.223 -0.382 0.000 2.362 56 L HA 0.561 4.910 4.340 0.015 0.000 0.275 56 L C -1.679 174.829 176.870 -0.604 0.000 0.998 56 L CA -0.257 54.385 54.840 -0.331 0.000 0.820 56 L CB 1.222 43.117 42.059 -0.274 0.000 1.270 56 L HN 0.467 nan 8.230 nan 0.000 0.415 57 F N 4.117 124.014 119.950 -0.090 0.000 2.540 57 F HA 0.484 5.020 4.527 0.014 0.000 0.317 57 F C -0.894 174.951 175.800 0.075 0.000 1.104 57 F CA -0.420 57.559 58.000 -0.034 0.000 0.913 57 F CB 1.684 40.705 39.000 0.035 0.000 1.170 57 F HN 0.288 nan 8.300 nan 0.000 0.450 58 Y N 1.742 122.204 120.300 0.270 0.000 2.331 58 Y HA 0.411 4.971 4.550 0.017 0.000 0.338 58 Y C -0.134 175.904 175.900 0.230 0.000 0.976 58 Y CA -0.872 57.370 58.100 0.237 0.000 1.137 58 Y CB 1.446 40.033 38.460 0.213 0.000 1.172 58 Y HN 0.517 nan 8.280 nan 0.000 0.478 59 E N 2.612 123.058 120.200 0.410 0.000 2.187 59 E HA 0.766 5.125 4.350 0.015 0.000 0.268 59 E C -1.213 175.556 176.600 0.283 0.000 0.896 59 E CA -0.818 55.759 56.400 0.295 0.000 0.766 59 E CB 2.087 31.921 29.700 0.223 0.000 1.142 59 E HN 0.684 nan 8.360 nan 0.000 0.408 60 A N 2.382 125.328 122.820 0.211 0.000 2.606 60 A HA 0.370 4.699 4.320 0.015 0.000 0.293 60 A C -2.062 175.641 177.584 0.198 0.000 1.082 60 A CA -0.675 51.464 52.037 0.171 0.000 0.685 60 A CB 0.978 20.008 19.000 0.049 0.000 1.284 60 A HN 0.624 nan 8.150 nan 0.000 0.408 61 Y N 2.890 123.222 120.300 0.052 0.000 2.518 61 Y HA 0.458 5.017 4.550 0.015 0.000 0.344 61 Y C -2.053 173.848 175.900 0.003 0.000 0.982 61 Y CA -2.293 55.826 58.100 0.031 0.000 1.234 61 Y CB 1.117 39.599 38.460 0.036 0.000 1.114 61 Y HN 0.478 nan 8.280 nan 0.000 0.515 62 P HA -0.123 nan 4.420 nan 0.000 0.216 62 P C -1.440 175.644 177.300 -0.359 0.000 1.153 62 P CA 1.737 64.680 63.100 -0.263 0.000 0.858 62 P CB -0.489 31.099 31.700 -0.188 0.000 0.789 63 P HA -0.178 nan 4.420 nan 0.000 0.216 63 P C 1.846 178.998 177.300 -0.248 0.000 1.153 63 P CA 1.528 64.372 63.100 -0.427 0.000 0.858 63 P CB -0.457 30.924 31.700 -0.533 0.000 0.789 64 M N -0.980 118.494 119.600 -0.211 0.000 2.099 64 M HA -0.126 4.362 4.480 0.015 0.000 0.262 64 M C 1.736 178.010 176.300 -0.042 0.000 1.067 64 M CA 1.816 57.114 55.300 -0.002 0.000 1.124 64 M CB -0.572 32.141 32.600 0.189 0.000 1.353 64 M HN -0.266 nan 8.290 nan 0.000 0.410 65 V N 0.901 120.770 119.914 -0.075 0.000 2.295 65 V HA -0.299 3.830 4.120 0.015 0.000 0.246 65 V C 2.303 178.342 176.094 -0.092 0.000 1.049 65 V CA 2.072 64.315 62.300 -0.095 0.000 1.024 65 V CB -0.676 31.067 31.823 -0.132 0.000 0.648 65 V HN 0.529 nan 8.190 nan 0.000 0.447 66 I N -0.531 119.976 120.570 -0.105 0.000 2.226 66 I HA -0.267 3.911 4.170 0.015 0.000 0.245 66 I C 2.743 178.819 176.117 -0.068 0.000 1.100 66 I CA 1.730 62.976 61.300 -0.090 0.000 1.374 66 I CB -0.389 37.544 38.000 -0.112 0.000 1.057 66 I HN 0.192 nan 8.210 nan 0.000 0.413 67 R N 0.319 120.779 120.500 -0.067 0.000 2.083 67 R HA -0.178 4.171 4.340 0.015 0.000 0.237 67 R C 2.302 178.585 176.300 -0.029 0.000 1.137 67 R CA 2.211 58.285 56.100 -0.043 0.000 0.951 67 R CB -0.310 29.969 30.300 -0.034 0.000 0.851 67 R HN 0.280 nan 8.270 nan 0.000 0.434 68 T N 1.353 115.888 114.554 -0.032 0.000 2.746 68 T HA -0.121 4.238 4.350 0.015 0.000 0.267 68 T C 1.760 176.448 174.700 -0.020 0.000 1.039 68 T CA 1.337 63.422 62.100 -0.026 0.000 1.142 68 T CB -0.128 68.719 68.868 -0.036 0.000 0.866 68 T HN 0.178 nan 8.240 nan 0.000 0.444 69 L N 0.201 121.409 121.223 -0.024 0.000 2.046 69 L HA -0.093 4.256 4.340 0.015 0.000 0.208 69 L C 2.773 179.645 176.870 0.004 0.000 1.077 69 L CA 0.910 55.747 54.840 -0.005 0.000 0.747 69 L CB -0.552 41.505 42.059 -0.003 0.000 0.896 69 L HN 0.261 nan 8.230 nan 0.000 0.432 70 M N -0.698 118.899 119.600 -0.005 0.000 2.117 70 M HA -0.190 4.299 4.480 0.015 0.000 0.262 70 M C 2.649 178.957 176.300 0.014 0.000 1.065 70 M CA 1.705 57.009 55.300 0.008 0.000 1.114 70 M CB -1.233 31.367 32.600 -0.001 0.000 1.361 70 M HN 0.260 nan 8.290 nan 0.000 0.408 71 S N 0.685 116.388 115.700 0.005 0.000 2.359 71 S HA -0.134 4.345 4.470 0.015 0.000 0.224 71 S C 1.943 176.548 174.600 0.009 0.000 1.035 71 S CA 1.242 59.446 58.200 0.006 0.000 1.018 71 S CB -0.227 62.974 63.200 0.000 0.000 0.876 71 S HN 0.421 nan 8.310 nan 0.000 0.448 72 I N 1.047 121.621 120.570 0.007 0.000 2.179 72 I HA -0.170 4.009 4.170 0.015 0.000 0.242 72 I C 2.286 178.414 176.117 0.017 0.000 1.088 72 I CA 1.375 62.681 61.300 0.010 0.000 1.357 72 I CB -0.404 37.601 38.000 0.009 0.000 1.051 72 I HN 0.336 nan 8.210 nan 0.000 0.409 73 I N 0.740 121.325 120.570 0.025 0.000 2.194 73 I HA -0.269 3.910 4.170 0.015 0.000 0.246 73 I C 2.646 178.781 176.117 0.029 0.000 1.093 73 I CA 1.787 63.107 61.300 0.033 0.000 1.355 73 I CB -0.882 37.145 38.000 0.045 0.000 1.046 73 I HN 0.302 nan 8.210 nan 0.000 0.413 74 G N 0.318 109.134 108.800 0.026 0.000 2.422 74 G HA2 -0.234 3.735 3.960 0.015 0.000 0.218 74 G HA3 -0.234 3.735 3.960 0.015 0.000 0.218 74 G C 1.794 176.705 174.900 0.018 0.000 1.146 74 G CA 0.508 45.622 45.100 0.023 0.000 0.769 74 G HN 0.274 nan 8.290 nan 0.000 0.547 75 R N -0.738 119.770 120.500 0.014 0.000 2.090 75 R HA 0.028 4.376 4.340 0.015 0.000 0.228 75 R C 2.648 178.955 176.300 0.012 0.000 1.110 75 R CA 1.209 57.316 56.100 0.011 0.000 0.973 75 R CB -0.580 29.724 30.300 0.007 0.000 0.869 75 R HN 0.384 nan 8.270 nan 0.000 0.440 76 C N 0.463 119.772 119.300 0.014 0.000 2.440 76 C HA -0.032 4.437 4.460 0.015 0.000 0.278 76 C C 2.077 177.078 174.990 0.018 0.000 1.295 76 C CA 0.569 59.597 59.018 0.016 0.000 1.738 76 C CB -0.588 27.162 27.740 0.017 0.000 1.987 76 C HN 0.521 nan 8.230 nan 0.000 0.492 77 E N 0.411 120.622 120.200 0.019 0.000 2.274 77 E HA -0.173 4.186 4.350 0.015 0.000 0.194 77 E C 1.349 177.959 176.600 0.016 0.000 0.996 77 E CA 0.601 57.012 56.400 0.018 0.000 0.840 77 E CB -0.216 29.496 29.700 0.019 0.000 0.772 77 E HN 0.581 nan 8.360 nan 0.000 0.491 78 D N 0.566 120.975 120.400 0.015 0.000 2.317 78 D HA -0.071 4.578 4.640 0.015 0.000 0.211 78 D C 1.629 177.937 176.300 0.014 0.000 0.966 78 D CA 0.514 54.521 54.000 0.013 0.000 0.876 78 D CB 0.314 41.121 40.800 0.011 0.000 0.927 78 D HN -0.036 nan 8.370 nan 0.000 0.519 79 K N 0.219 120.629 120.400 0.016 0.000 2.103 79 K HA 0.056 4.385 4.320 0.015 0.000 0.204 79 K C 0.771 177.384 176.600 0.021 0.000 1.052 79 K CA 0.384 56.682 56.287 0.018 0.000 0.945 79 K CB 0.372 32.885 32.500 0.020 0.000 0.722 79 K HN 0.049 nan 8.250 nan 0.000 0.443 80 A N 0.650 123.485 122.820 0.024 0.000 2.606 80 A HA 0.404 4.733 4.320 0.015 0.000 0.293 80 A C -1.335 176.264 177.584 0.025 0.000 1.082 80 A CA -0.702 51.352 52.037 0.029 0.000 0.685 80 A CB 1.374 20.399 19.000 0.040 0.000 1.284 80 A HN -0.002 nan 8.150 nan 0.000 0.408 81 E N 0.075 120.290 120.200 0.026 0.000 2.360 81 E HA 0.441 4.800 4.350 0.015 0.000 0.269 81 E C 1.157 177.766 176.600 0.014 0.000 1.022 81 E CA 1.635 58.047 56.400 0.019 0.000 0.887 81 E CB 0.577 30.288 29.700 0.019 0.000 0.990 81 E HN 1.999 nan 8.360 nan 0.000 0.426 82 G N 2.575 111.378 108.800 0.004 0.000 2.143 82 G HA2 -0.229 3.740 3.960 0.015 0.000 0.248 82 G HA3 -0.229 3.740 3.960 0.015 0.000 0.248 82 G C -0.107 174.790 174.900 -0.004 0.000 0.991 82 G CA 0.195 45.292 45.100 -0.006 0.000 0.689 82 G HN 0.448 nan 8.290 nan 0.000 0.522 83 V N 1.064 120.981 119.914 0.005 0.000 2.406 83 V HA 0.530 4.659 4.120 0.015 0.000 0.272 83 V C 0.824 176.922 176.094 0.007 0.000 1.043 83 V CA -0.239 62.065 62.300 0.007 0.000 0.915 83 V CB 1.133 32.966 31.823 0.016 0.000 0.988 83 V HN 0.393 nan 8.190 nan 0.000 0.466 84 R N 3.565 124.067 120.500 0.003 0.000 2.494 84 R HA 0.786 5.135 4.340 0.015 0.000 0.305 84 R C -1.426 174.882 176.300 0.014 0.000 0.959 84 R CA -0.639 55.467 56.100 0.009 0.000 0.864 84 R CB 2.318 32.620 30.300 0.003 0.000 1.159 84 R HN 0.508 nan 8.270 nan 0.000 0.446 85 V N 1.556 121.489 119.914 0.031 0.000 2.656 85 V HA 0.772 4.901 4.120 0.015 0.000 0.307 85 V C -0.549 175.589 176.094 0.073 0.000 1.051 85 V CA -0.843 61.482 62.300 0.041 0.000 0.893 85 V CB 1.882 33.728 31.823 0.039 0.000 0.999 85 V HN 0.931 nan 8.190 nan 0.000 0.426 86 A N 3.696 126.569 122.820 0.087 0.000 2.414 86 A HA 0.971 5.300 4.320 0.015 0.000 0.306 86 A C -1.250 176.442 177.584 0.180 0.000 1.054 86 A CA -0.607 51.530 52.037 0.168 0.000 0.724 86 A CB 2.054 21.139 19.000 0.141 0.000 1.267 86 A HN 0.780 nan 8.150 nan 0.000 0.418 87 V N 0.328 120.385 119.914 0.240 0.000 2.760 87 V HA 0.818 4.947 4.120 0.015 0.000 0.309 87 V C -0.002 176.230 176.094 0.230 0.000 1.077 87 V CA -0.301 62.117 62.300 0.196 0.000 0.910 87 V CB 1.707 33.609 31.823 0.131 0.000 1.008 87 V HN 1.527 nan 8.190 nan 0.000 0.424 88 A N 2.561 125.513 122.820 0.221 0.000 2.343 88 A HA 0.810 5.138 4.320 0.015 0.000 0.308 88 A C -1.180 176.499 177.584 0.159 0.000 1.092 88 A CA -0.456 51.699 52.037 0.197 0.000 0.751 88 A CB 1.237 20.395 19.000 0.263 0.000 1.203 88 A HN 0.900 nan 8.150 nan 0.000 0.452 89 H N 1.796 120.907 119.070 0.068 0.000 2.538 89 H HA 0.528 5.091 4.556 0.010 0.000 0.353 89 H C -0.661 174.714 175.328 0.079 0.000 1.109 89 H CA -0.457 55.632 56.048 0.069 0.000 1.192 89 H CB 1.578 31.361 29.762 0.035 0.000 1.555 89 H HN 0.826 nan 8.280 nan 0.000 0.518 90 R N 1.717 122.367 120.500 0.250 0.000 2.486 90 R HA 0.377 4.726 4.340 0.015 0.000 0.286 90 R C -0.357 176.197 176.300 0.423 0.000 0.999 90 R CA -0.352 55.907 56.100 0.265 0.000 0.993 90 R CB 0.869 31.258 30.300 0.148 0.000 1.084 90 R HN 0.782 nan 8.270 nan 0.000 0.487 91 T N -0.399 114.326 114.554 0.286 0.000 2.910 91 T HA 0.828 5.187 4.350 0.015 0.000 0.287 91 T C 0.438 175.269 174.700 0.218 0.000 1.050 91 T CA -0.156 62.122 62.100 0.296 0.000 1.011 91 T CB 1.750 70.741 68.868 0.205 0.000 1.195 91 T HN 0.872 nan 8.240 nan 0.000 0.540 92 G N 0.364 109.307 108.800 0.239 0.000 2.545 92 G HA2 -0.097 3.872 3.960 0.015 0.000 0.216 92 G HA3 -0.097 3.872 3.960 0.015 0.000 0.216 92 G C -0.560 174.412 174.900 0.120 0.000 1.314 92 G CA -0.171 45.054 45.100 0.209 0.000 0.906 92 G HN 1.098 nan 8.290 nan 0.000 0.563 93 E N -0.590 119.622 120.200 0.021 0.000 2.354 93 E HA 0.530 4.888 4.350 0.015 0.000 0.269 93 E C -0.643 175.780 176.600 -0.296 0.000 1.036 93 E CA -0.560 55.620 56.400 -0.366 0.000 0.876 93 E CB 0.511 29.955 29.700 -0.427 0.000 1.009 93 E HN 0.421 nan 8.360 nan 0.000 0.416 94 L N 3.266 124.249 121.223 -0.399 0.000 2.371 94 L HA 0.359 4.708 4.340 0.015 0.000 0.262 94 L C -0.618 176.098 176.870 -0.256 0.000 1.006 94 L CA -0.719 53.953 54.840 -0.281 0.000 0.818 94 L CB 1.988 43.852 42.059 -0.323 0.000 1.354 94 L HN 0.567 nan 8.230 nan 0.000 0.415 95 Q N 1.616 121.313 119.800 -0.172 0.000 2.359 95 Q HA 0.534 4.883 4.340 0.015 0.000 0.275 95 Q C -0.707 175.230 176.000 -0.105 0.000 1.082 95 Q CA -1.059 54.663 55.803 -0.135 0.000 0.849 95 Q CB 2.297 30.974 28.738 -0.101 0.000 1.377 95 Q HN 0.329 nan 8.270 nan 0.000 0.452 96 I N 1.188 121.708 120.570 -0.084 0.000 2.741 96 I HA 0.032 4.211 4.170 0.015 0.000 0.288 96 I C 1.420 177.503 176.117 -0.056 0.000 1.192 96 I CA 1.532 62.795 61.300 -0.062 0.000 1.426 96 I CB -1.145 36.827 38.000 -0.047 0.000 1.367 96 I HN 1.012 nan 8.210 nan 0.000 0.563 97 G N 4.986 113.755 108.800 -0.052 0.000 2.213 97 G HA2 -0.195 3.774 3.960 0.015 0.000 0.226 97 G HA3 -0.195 3.774 3.960 0.015 0.000 0.226 97 G C 0.058 174.925 174.900 -0.056 0.000 0.992 97 G CA -0.322 44.749 45.100 -0.050 0.000 0.632 97 G HN 0.540 nan 8.290 nan 0.000 0.511 98 D N 1.384 121.746 120.400 -0.063 0.000 2.345 98 D HA 0.575 5.224 4.640 0.015 0.000 0.247 98 D C 0.736 177.001 176.300 -0.059 0.000 1.108 98 D CA 0.818 54.781 54.000 -0.061 0.000 0.894 98 D CB 1.355 42.111 40.800 -0.073 0.000 1.203 98 D HN 0.698 nan 8.370 nan 0.000 0.430 99 A N 1.615 124.402 122.820 -0.055 0.000 2.404 99 A HA 0.481 4.810 4.320 0.015 0.000 0.273 99 A C 0.953 178.515 177.584 -0.037 0.000 1.144 99 A CA -0.028 51.972 52.037 -0.062 0.000 0.806 99 A CB 0.611 19.569 19.000 -0.070 0.000 1.080 99 A HN 0.593 nan 8.150 nan 0.000 0.509 100 A N 2.627 125.432 122.820 -0.026 0.000 1.984 100 A HA 0.429 4.758 4.320 0.015 0.000 0.214 100 A C 0.849 178.322 177.584 -0.185 0.000 1.173 100 A CA 1.328 53.372 52.037 0.012 0.000 0.673 100 A CB -0.054 19.063 19.000 0.194 0.000 0.830 100 A HN 1.653 nan 8.150 nan 0.000 0.453 101 V N -0.190 119.634 119.914 -0.149 0.000 2.888 101 V HA 0.600 4.729 4.120 0.015 0.000 0.309 101 V C -1.923 174.149 176.094 -0.037 0.000 1.114 101 V CA -0.642 61.575 62.300 -0.138 0.000 0.940 101 V CB 2.278 34.026 31.823 -0.126 0.000 1.021 101 V HN 0.067 nan 8.190 nan 0.000 0.426 102 V N 7.543 127.469 119.914 0.019 0.000 2.525 102 V HA 0.600 4.728 4.120 0.015 0.000 0.299 102 V C -0.437 175.716 176.094 0.097 0.000 1.034 102 V CA -0.361 61.954 62.300 0.026 0.000 0.863 102 V CB 1.657 33.481 31.823 0.002 0.000 0.999 102 V HN 0.761 nan 8.190 nan 0.000 0.423 103 I N 3.215 123.863 120.570 0.129 0.000 2.509 103 I HA 0.790 4.969 4.170 0.015 0.000 0.293 103 I C 0.480 176.644 176.117 0.078 0.000 1.020 103 I CA -0.373 61.007 61.300 0.133 0.000 1.088 103 I CB 2.327 40.435 38.000 0.180 0.000 1.267 103 I HN 0.733 nan 8.210 nan 0.000 0.430 104 G N 4.006 112.833 108.800 0.046 0.000 2.566 104 G HA2 0.802 4.771 3.960 0.015 0.000 0.311 104 G HA3 0.802 4.771 3.960 0.015 0.000 0.311 104 G C -1.567 173.333 174.900 0.000 0.000 1.322 104 G CA -0.528 44.572 45.100 0.000 0.000 0.969 104 G HN 0.756 nan 8.290 nan 0.000 0.490 105 A N 1.310 124.114 122.820 -0.028 0.000 2.422 105 A HA 0.895 5.224 4.320 0.015 0.000 0.302 105 A C -0.069 177.485 177.584 -0.050 0.000 1.041 105 A CA -0.230 51.790 52.037 -0.028 0.000 0.708 105 A CB 1.705 20.691 19.000 -0.024 0.000 1.257 105 A HN 1.844 nan 8.150 nan 0.000 0.414 106 S N 0.671 116.351 115.700 -0.033 0.000 2.634 106 S HA 0.984 5.463 4.470 0.015 0.000 0.296 106 S C -0.385 174.203 174.600 -0.021 0.000 1.104 106 S CA -0.101 58.077 58.200 -0.037 0.000 0.920 106 S CB 1.944 65.121 63.200 -0.038 0.000 1.111 106 S HN 2.471 nan 8.310 nan 0.000 0.493 107 A N 0.895 123.702 122.820 -0.022 0.000 2.601 107 A HA 0.813 5.142 4.320 0.015 0.000 0.291 107 A C -2.795 174.755 177.584 -0.058 0.000 1.075 107 A CA -1.457 50.571 52.037 -0.016 0.000 0.671 107 A CB 0.272 19.287 19.000 0.025 0.000 1.277 107 A HN 0.510 nan 8.150 nan 0.000 0.417 108 P HA -0.104 nan 4.420 nan 0.000 0.216 108 P C 0.086 177.143 177.300 -0.405 0.000 1.153 108 P CA 1.542 64.469 63.100 -0.289 0.000 0.858 108 P CB -0.015 31.465 31.700 -0.366 0.000 0.789 109 H N -2.629 116.459 119.070 0.029 0.000 2.731 109 H HA 0.246 4.808 4.556 0.009 0.000 0.368 109 H C 1.374 176.744 175.328 0.070 0.000 1.168 109 H CA -0.667 55.407 56.048 0.043 0.000 1.181 109 H CB 1.525 31.311 29.762 0.039 0.000 1.743 109 H HN -0.014 nan 8.280 nan 0.000 0.547 110 R N 0.658 121.299 120.500 0.235 0.000 2.120 110 R HA -0.036 4.313 4.340 0.015 0.000 0.234 110 R C 1.693 178.198 176.300 0.342 0.000 1.123 110 R CA 1.364 57.621 56.100 0.263 0.000 0.975 110 R CB -0.342 30.141 30.300 0.306 0.000 0.866 110 R HN 0.452 nan 8.270 nan 0.000 0.446 111 A N 1.641 124.601 122.820 0.234 0.000 1.883 111 A HA -0.199 4.130 4.320 0.015 0.000 0.217 111 A C 1.862 179.560 177.584 0.190 0.000 1.186 111 A CA 1.819 53.965 52.037 0.181 0.000 0.624 111 A CB -0.355 18.695 19.000 0.085 0.000 0.822 111 A HN 0.421 nan 8.150 nan 0.000 0.444 112 E N -0.267 120.027 120.200 0.156 0.000 2.208 112 E HA 0.115 4.474 4.350 0.015 0.000 0.193 112 E C 2.115 178.772 176.600 0.095 0.000 0.988 112 E CA 1.033 57.500 56.400 0.112 0.000 0.828 112 E CB -0.373 29.384 29.700 0.095 0.000 0.763 112 E HN 0.584 nan 8.360 nan 0.000 0.478 113 A N -0.226 122.650 122.820 0.093 0.000 1.897 113 A HA -0.079 4.250 4.320 0.015 0.000 0.215 113 A C 1.832 179.403 177.584 -0.023 0.000 1.181 113 A CA 0.773 52.814 52.037 0.005 0.000 0.620 113 A CB -0.646 18.320 19.000 -0.057 0.000 0.821 113 A HN 0.212 nan 8.150 nan 0.000 0.443 114 F N 0.910 120.877 119.950 0.027 0.000 2.102 114 F HA -0.174 4.355 4.527 0.003 0.000 0.298 114 F C 2.140 177.947 175.800 0.012 0.000 1.105 114 F CA 1.786 59.800 58.000 0.022 0.000 1.239 114 F CB -0.260 38.753 39.000 0.021 0.000 0.991 114 F HN 0.206 nan 8.300 nan 0.000 0.474 115 D N 0.135 120.652 120.400 0.196 0.000 2.104 115 D HA -0.197 4.452 4.640 0.015 0.000 0.194 115 D C 2.335 178.671 176.300 0.061 0.000 0.994 115 D CA 1.628 55.691 54.000 0.104 0.000 0.830 115 D CB -0.759 40.088 40.800 0.078 0.000 0.959 115 D HN 0.261 nan 8.370 nan 0.000 0.452 116 A N 0.986 123.835 122.820 0.048 0.000 1.898 116 A HA 0.016 4.345 4.320 0.015 0.000 0.216 116 A C 2.320 179.910 177.584 0.010 0.000 1.181 116 A CA 2.189 54.240 52.037 0.024 0.000 0.620 116 A CB -0.740 18.272 19.000 0.020 0.000 0.819 116 A HN 0.234 nan 8.150 nan 0.000 0.442 117 A N -0.254 122.566 122.820 -0.000 0.000 1.902 117 A HA -0.163 4.166 4.320 0.015 0.000 0.217 117 A C 2.201 179.765 177.584 -0.033 0.000 1.181 117 A CA 2.169 54.199 52.037 -0.012 0.000 0.623 117 A CB -0.427 18.552 19.000 -0.035 0.000 0.818 117 A HN 0.443 nan 8.150 nan 0.000 0.443 118 R N -0.472 120.020 120.500 -0.012 0.000 2.075 118 R HA -0.011 4.338 4.340 0.015 0.000 0.232 118 R C 2.162 178.428 176.300 -0.057 0.000 1.126 118 R CA 1.992 58.065 56.100 -0.046 0.000 0.963 118 R CB -0.646 29.660 30.300 0.011 0.000 0.858 118 R HN 0.582 nan 8.270 nan 0.000 0.435 119 M N -0.706 118.880 119.600 -0.022 0.000 2.117 119 M HA -0.220 4.269 4.480 0.015 0.000 0.262 119 M C 2.243 178.525 176.300 -0.029 0.000 1.065 119 M CA 2.050 57.338 55.300 -0.020 0.000 1.114 119 M CB -0.448 32.150 32.600 -0.002 0.000 1.361 119 M HN 0.414 nan 8.290 nan 0.000 0.408 120 C N 0.320 119.606 119.300 -0.024 0.000 2.413 120 C HA -0.184 4.285 4.460 0.015 0.000 0.276 120 C C 2.565 177.533 174.990 -0.035 0.000 1.236 120 C CA 1.379 60.388 59.018 -0.015 0.000 1.735 120 C CB -1.044 26.700 27.740 0.007 0.000 2.031 120 C HN 0.731 nan 8.230 nan 0.000 0.474 121 I N 0.919 121.431 120.570 -0.097 0.000 2.406 121 I HA -0.030 4.149 4.170 0.015 0.000 0.249 121 I C 2.292 178.333 176.117 -0.126 0.000 1.122 121 I CA 1.683 62.889 61.300 -0.157 0.000 1.431 121 I CB -0.635 37.096 38.000 -0.449 0.000 1.087 121 I HN 0.283 nan 8.210 nan 0.000 0.424 122 E N 0.617 120.748 120.200 -0.114 0.000 2.051 122 E HA -0.182 4.177 4.350 0.015 0.000 0.192 122 E C 2.324 178.895 176.600 -0.049 0.000 0.991 122 E CA 1.447 57.800 56.400 -0.078 0.000 0.799 122 E CB -0.632 29.030 29.700 -0.064 0.000 0.748 122 E HN 0.485 nan 8.360 nan 0.000 0.449 123 L N 0.533 121.733 121.223 -0.038 0.000 2.046 123 L HA -0.147 4.201 4.340 0.015 0.000 0.208 123 L C 2.717 179.574 176.870 -0.021 0.000 1.077 123 L CA 0.760 55.585 54.840 -0.025 0.000 0.747 123 L CB -0.450 41.599 42.059 -0.016 0.000 0.896 123 L HN 0.131 nan 8.230 nan 0.000 0.432 124 L N -0.020 121.195 121.223 -0.013 0.000 2.017 124 L HA -0.256 4.093 4.340 0.015 0.000 0.208 124 L C 2.656 179.524 176.870 -0.004 0.000 1.073 124 L CA 1.529 56.373 54.840 0.007 0.000 0.745 124 L CB -0.131 41.956 42.059 0.047 0.000 0.894 124 L HN 0.098 nan 8.230 nan 0.000 0.432 125 K N -0.185 120.206 120.400 -0.014 0.000 2.097 125 K HA -0.184 4.145 4.320 0.015 0.000 0.206 125 K C 2.129 178.708 176.600 -0.035 0.000 1.049 125 K CA 1.583 57.858 56.287 -0.020 0.000 0.933 125 K CB -0.084 32.399 32.500 -0.028 0.000 0.717 125 K HN 0.480 nan 8.250 nan 0.000 0.442 126 Q N -0.772 119.007 119.800 -0.036 0.000 2.187 126 Q HA -0.046 4.303 4.340 0.015 0.000 0.199 126 Q C 1.354 177.326 176.000 -0.047 0.000 0.957 126 Q CA 1.224 57.003 55.803 -0.040 0.000 0.857 126 Q CB 0.282 29.000 28.738 -0.033 0.000 0.929 126 Q HN 0.358 nan 8.270 nan 0.000 0.453 127 E N -0.543 119.630 120.200 -0.045 0.000 2.332 127 E HA 0.083 4.442 4.350 0.015 0.000 0.202 127 E C -0.188 176.374 176.600 -0.063 0.000 0.877 127 E CA -0.073 56.298 56.400 -0.048 0.000 0.979 127 E CB 0.863 30.543 29.700 -0.034 0.000 0.969 127 E HN -0.072 nan 8.360 nan 0.000 0.495 128 V N 5.585 125.458 119.914 -0.068 0.000 2.434 128 V HA 0.019 4.147 4.120 0.015 0.000 0.281 128 V C -2.167 173.848 176.094 -0.131 0.000 1.005 128 V CA -0.625 61.614 62.300 -0.101 0.000 1.089 128 V CB -0.181 31.568 31.823 -0.123 0.000 0.978 128 V HN 0.101 nan 8.190 nan 0.000 0.474 129 P HA 0.450 nan 4.420 nan 0.000 0.280 129 P C -0.598 176.607 177.300 -0.158 0.000 1.300 129 P CA 0.008 63.022 63.100 -0.143 0.000 0.785 129 P CB 1.056 32.700 31.700 -0.093 0.000 0.874 130 I N 3.072 123.510 120.570 -0.220 0.000 2.722 130 I HA 0.478 4.657 4.170 0.015 0.000 0.295 130 I C -1.370 174.637 176.117 -0.184 0.000 1.161 130 I CA -1.174 60.027 61.300 -0.164 0.000 1.032 130 I CB 1.874 39.734 38.000 -0.234 0.000 1.244 130 I HN 0.180 nan 8.210 nan 0.000 0.421 131 W N 7.066 128.381 121.300 0.026 0.000 2.338 131 W HA 0.451 5.122 4.660 0.018 0.000 0.307 131 W C -0.220 176.402 176.519 0.172 0.000 1.167 131 W CA -0.385 57.006 57.345 0.077 0.000 1.208 131 W CB 1.121 30.626 29.460 0.076 0.000 1.228 131 W HN 0.235 nan 8.180 nan 0.000 0.499 132 K N 4.389 125.048 120.400 0.431 0.000 2.265 132 K HA 0.375 4.703 4.320 0.015 0.000 0.267 132 K C -0.680 176.147 176.600 0.378 0.000 0.994 132 K CA -0.567 55.999 56.287 0.465 0.000 0.860 132 K CB 0.604 33.347 32.500 0.406 0.000 1.099 132 K HN 0.388 nan 8.250 nan 0.000 0.448 133 K N 3.227 123.839 120.400 0.354 0.000 2.244 133 K HA 0.268 4.597 4.320 0.015 0.000 0.260 133 K C -1.103 175.653 176.600 0.260 0.000 0.951 133 K CA -0.653 55.800 56.287 0.277 0.000 0.826 133 K CB 1.948 34.590 32.500 0.237 0.000 1.108 133 K HN 0.542 nan 8.250 nan 0.000 0.433 134 E N 1.829 122.144 120.200 0.191 0.000 2.218 134 E HA 0.507 4.866 4.350 0.015 0.000 0.263 134 E C -1.044 175.634 176.600 0.130 0.000 0.879 134 E CA -0.491 55.996 56.400 0.145 0.000 0.762 134 E CB 1.390 31.149 29.700 0.098 0.000 1.166 134 E HN 0.461 nan 8.360 nan 0.000 0.415 135 F N 0.318 120.354 119.950 0.143 0.000 2.691 135 F HA 0.791 5.326 4.527 0.015 0.000 0.334 135 F C -0.107 175.742 175.800 0.082 0.000 1.107 135 F CA -0.936 57.129 58.000 0.108 0.000 0.991 135 F CB 1.632 40.704 39.000 0.120 0.000 1.400 135 F HN 0.444 nan 8.300 nan 0.000 0.503 136 S N 1.075 116.812 115.700 0.062 0.000 2.605 136 S HA 0.557 5.035 4.470 0.015 0.000 0.308 136 S C -0.557 174.067 174.600 0.041 0.000 1.113 136 S CA 0.096 58.321 58.200 0.043 0.000 1.049 136 S CB 1.013 64.231 63.200 0.030 0.000 1.001 136 S HN 1.716 nan 8.310 nan 0.000 0.480 137 S N 0.000 115.722 115.700 0.037 0.000 2.498 137 S HA 0.000 4.479 4.470 0.015 0.000 0.327 137 S CA 0.000 58.220 58.200 0.033 0.000 1.107 137 S CB 0.000 63.217 63.200 0.029 0.000 0.593 137 S HN 0.000 nan 8.310 nan 0.000 0.517