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 1oz9_1_A DATA FIRST_RESID 8 DATA SEQUENCE KNRVLVKLKK RKVRKDKIEK WAELALSALG LNNVELSVYI TDDQEIRELN DATA SEQUENCE KTYRKKDKPT DVLSFPMGEE FGGYKILGDV VISQDTAERQ ARELGHSLEE DATA SEQUENCE EVKRLIVHGI VHLLGYDHEK GGEEEKKFRE LENYVLSKLS K 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.636 176.600 0.061 0.000 0.988 8 K CA 0.000 56.316 56.287 0.048 0.000 0.838 8 K CB 0.000 32.521 32.500 0.036 0.000 1.064 9 N N 0.999 119.733 118.700 0.056 0.000 2.381 9 N HA 0.309 5.049 4.740 -0.001 0.000 0.294 9 N C -1.059 174.498 175.510 0.077 0.000 1.216 9 N CA -0.533 52.553 53.050 0.059 0.000 0.803 9 N CB 2.431 40.938 38.487 0.033 0.000 1.372 9 N HN 0.065 nan 8.380 nan 0.000 0.500 10 R N 1.080 121.636 120.500 0.093 0.000 2.275 10 R HA 0.429 4.768 4.340 -0.001 0.000 0.326 10 R C -1.466 174.879 176.300 0.076 0.000 0.973 10 R CA -0.424 55.742 56.100 0.109 0.000 0.854 10 R CB 0.382 30.805 30.300 0.205 0.000 1.156 10 R HN 0.249 nan 8.270 nan 0.000 0.487 11 V N 6.966 126.916 119.914 0.059 0.000 2.370 11 V HA 0.320 4.440 4.120 -0.001 0.000 0.279 11 V C -0.102 176.022 176.094 0.051 0.000 1.029 11 V CA -0.613 61.719 62.300 0.054 0.000 0.870 11 V CB 1.482 33.334 31.823 0.049 0.000 0.984 11 V HN 0.662 nan 8.190 nan 0.000 0.451 12 L N 6.242 127.499 121.223 0.056 0.000 2.276 12 L HA 0.564 4.904 4.340 -0.001 0.000 0.286 12 L C -0.547 176.357 176.870 0.058 0.000 1.024 12 L CA -0.557 54.312 54.840 0.048 0.000 0.826 12 L CB 1.634 43.719 42.059 0.043 0.000 1.211 12 L HN 0.334 nan 8.230 nan 0.000 0.422 13 V N 3.802 123.749 119.914 0.055 0.000 2.435 13 V HA 0.401 4.520 4.120 -0.001 0.000 0.290 13 V C -0.032 176.113 176.094 0.085 0.000 1.030 13 V CA -0.695 61.652 62.300 0.078 0.000 0.881 13 V CB 1.868 33.728 31.823 0.063 0.000 0.983 13 V HN 0.640 nan 8.190 nan 0.000 0.445 14 K N 5.461 125.945 120.400 0.140 0.000 2.376 14 K HA 0.689 5.008 4.320 -0.001 0.000 0.257 14 K C -1.473 175.306 176.600 0.298 0.000 0.939 14 K CA -0.568 55.818 56.287 0.165 0.000 0.809 14 K CB 2.164 34.704 32.500 0.067 0.000 1.121 14 K HN 0.506 nan 8.250 nan 0.000 0.425 15 L N 3.534 124.880 121.223 0.205 0.000 2.319 15 L HA 0.378 4.718 4.340 -0.001 0.000 0.281 15 L C 1.037 178.003 176.870 0.161 0.000 1.005 15 L CA -0.523 54.414 54.840 0.161 0.000 0.828 15 L CB 1.632 43.742 42.059 0.085 0.000 1.227 15 L HN 0.670 nan 8.230 nan 0.000 0.415 16 K N 1.618 122.099 120.400 0.134 0.000 2.202 16 K HA 0.148 4.468 4.320 -0.001 0.000 0.201 16 K C 0.311 176.925 176.600 0.022 0.000 1.051 16 K CA 0.565 56.907 56.287 0.092 0.000 0.977 16 K CB 0.614 33.152 32.500 0.064 0.000 0.792 16 K HN 0.322 nan 8.250 nan 0.000 0.469 17 K N 1.133 121.523 120.400 -0.017 0.000 2.182 17 K HA 0.246 4.566 4.320 -0.001 0.000 0.262 17 K C -0.206 176.400 176.600 0.010 0.000 0.957 17 K CA -0.376 55.905 56.287 -0.010 0.000 0.842 17 K CB 1.762 34.243 32.500 -0.032 0.000 1.099 17 K HN 0.099 nan 8.250 nan 0.000 0.438 18 R N 1.667 122.177 120.500 0.017 0.000 2.629 18 R HA 0.155 4.495 4.340 -0.001 0.000 0.408 18 R C 1.075 177.388 176.300 0.023 0.000 1.057 18 R CA -0.193 55.921 56.100 0.023 0.000 1.119 18 R CB 0.513 30.826 30.300 0.022 0.000 1.403 18 R HN 0.440 nan 8.270 nan 0.000 0.576 19 K N 0.649 121.065 120.400 0.027 0.000 2.211 19 K HA 0.033 4.353 4.320 -0.001 0.000 0.203 19 K C 0.320 176.944 176.600 0.040 0.000 1.050 19 K CA 0.778 57.084 56.287 0.031 0.000 0.945 19 K CB 0.470 32.990 32.500 0.033 0.000 0.732 19 K HN -0.073 nan 8.250 nan 0.000 0.451 20 V N 2.244 122.189 119.914 0.050 0.000 2.427 20 V HA 0.236 4.355 4.120 -0.001 0.000 0.286 20 V C -0.057 176.045 176.094 0.013 0.000 1.034 20 V CA -0.807 61.528 62.300 0.059 0.000 0.893 20 V CB 1.438 33.338 31.823 0.127 0.000 0.982 20 V HN 0.202 nan 8.190 nan 0.000 0.452 21 R N 2.821 123.304 120.500 -0.029 0.000 2.583 21 R HA 0.007 4.347 4.340 -0.001 0.000 0.274 21 R C 1.551 177.798 176.300 -0.089 0.000 0.998 21 R CA 0.023 56.086 56.100 -0.062 0.000 1.081 21 R CB 0.471 30.717 30.300 -0.090 0.000 0.940 21 R HN 0.663 nan 8.270 nan 0.000 0.413 22 K N 2.480 122.846 120.400 -0.056 0.000 2.063 22 K HA -0.210 4.109 4.320 -0.001 0.000 0.208 22 K C 1.136 177.680 176.600 -0.094 0.000 1.048 22 K CA 2.150 58.408 56.287 -0.048 0.000 0.928 22 K CB 0.022 32.511 32.500 -0.018 0.000 0.713 22 K HN 0.692 nan 8.250 nan 0.000 0.442 23 D N 0.452 120.784 120.400 -0.114 0.000 2.219 23 D HA -0.181 4.458 4.640 -0.001 0.000 0.205 23 D C 1.428 177.574 176.300 -0.257 0.000 0.970 23 D CA 1.196 55.111 54.000 -0.142 0.000 0.851 23 D CB -0.165 40.568 40.800 -0.112 0.000 0.943 23 D HN 0.240 nan 8.370 nan 0.000 0.488 24 K N 0.040 120.216 120.400 -0.373 0.000 2.062 24 K HA 0.058 4.378 4.320 -0.001 0.000 0.205 24 K C 2.430 178.457 176.600 -0.955 0.000 1.051 24 K CA 0.628 56.452 56.287 -0.772 0.000 0.941 24 K CB -0.003 31.962 32.500 -0.893 0.000 0.719 24 K HN 0.171 nan 8.250 nan 0.000 0.440 25 I N 1.120 121.403 120.570 -0.478 0.000 2.226 25 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 25 I C 2.515 178.607 176.117 -0.043 0.000 1.100 25 I CA 1.269 62.506 61.300 -0.105 0.000 1.374 25 I CB -0.146 37.883 38.000 0.047 0.000 1.057 25 I HN 0.258 nan 8.210 nan 0.000 0.413 26 E N 1.223 121.368 120.200 -0.092 0.000 2.051 26 E HA -0.308 4.041 4.350 -0.001 0.000 0.192 26 E C 2.243 178.819 176.600 -0.040 0.000 0.991 26 E CA 1.496 57.874 56.400 -0.037 0.000 0.799 26 E CB 0.006 29.680 29.700 -0.043 0.000 0.748 26 E HN 0.320 nan 8.360 nan 0.000 0.449 27 K N -0.042 120.277 120.400 -0.135 0.000 2.032 27 K HA -0.186 4.134 4.320 -0.001 0.000 0.209 27 K C 1.967 178.575 176.600 0.014 0.000 1.048 27 K CA 1.675 57.896 56.287 -0.111 0.000 0.927 27 K CB -0.255 32.126 32.500 -0.199 0.000 0.712 27 K HN 0.204 nan 8.250 nan 0.000 0.441 28 W N 0.634 121.936 121.300 0.002 0.000 2.335 28 W HA -0.118 4.542 4.660 -0.000 0.000 0.311 28 W C 2.508 179.028 176.519 0.001 0.000 1.213 28 W CA 1.193 58.537 57.345 -0.003 0.000 1.274 28 W CB -1.181 28.279 29.460 -0.001 0.000 1.148 28 W HN 0.331 nan 8.180 nan 0.000 0.498 29 A N 0.321 123.287 122.820 0.244 0.000 1.902 29 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 29 A C 1.919 179.562 177.584 0.098 0.000 1.181 29 A CA 1.910 54.036 52.037 0.149 0.000 0.623 29 A CB -0.845 18.229 19.000 0.124 0.000 0.818 29 A HN 0.379 nan 8.150 nan 0.000 0.443 30 E N -0.212 120.034 120.200 0.077 0.000 2.077 30 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 30 E C 1.952 178.585 176.600 0.055 0.000 0.989 30 E CA 1.097 57.529 56.400 0.053 0.000 0.800 30 E CB -0.287 29.434 29.700 0.034 0.000 0.746 30 E HN 0.621 nan 8.360 nan 0.000 0.452 31 L N 0.546 121.813 121.223 0.073 0.000 2.093 31 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 31 L C 2.582 179.481 176.870 0.048 0.000 1.085 31 L CA 0.905 55.782 54.840 0.063 0.000 0.755 31 L CB -0.434 41.678 42.059 0.089 0.000 0.904 31 L HN 0.145 nan 8.230 nan 0.000 0.435 32 A N 0.229 123.085 122.820 0.060 0.000 1.877 32 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 32 A C 2.242 179.844 177.584 0.030 0.000 1.186 32 A CA 1.383 53.440 52.037 0.033 0.000 0.620 32 A CB -0.707 18.316 19.000 0.038 0.000 0.822 32 A HN 0.343 nan 8.150 nan 0.000 0.443 33 L N -0.622 120.624 121.223 0.037 0.000 2.046 33 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 33 L C 2.927 179.816 176.870 0.031 0.000 1.077 33 L CA 1.586 56.444 54.840 0.030 0.000 0.747 33 L CB -0.467 41.610 42.059 0.030 0.000 0.896 33 L HN 0.519 nan 8.230 nan 0.000 0.432 34 S N -0.256 115.464 115.700 0.034 0.000 2.383 34 S HA -0.135 4.335 4.470 -0.001 0.000 0.227 34 S C 2.088 176.714 174.600 0.043 0.000 1.026 34 S CA 1.119 59.339 58.200 0.033 0.000 0.981 34 S CB -0.056 63.161 63.200 0.029 0.000 0.818 34 S HN 0.424 nan 8.310 nan 0.000 0.472 35 A N 0.833 123.678 122.820 0.041 0.000 2.015 35 A HA 0.195 4.515 4.320 -0.001 0.000 0.219 35 A C 1.965 179.639 177.584 0.149 0.000 1.163 35 A CA 0.914 52.992 52.037 0.068 0.000 0.646 35 A CB -0.515 18.480 19.000 -0.007 0.000 0.806 35 A HN 0.579 nan 8.150 nan 0.000 0.448 36 L N -1.158 120.116 121.223 0.085 0.000 2.599 36 L HA 0.178 4.517 4.340 -0.001 0.000 0.230 36 L C 1.653 178.546 176.870 0.039 0.000 1.141 36 L CA 0.546 55.422 54.840 0.060 0.000 0.877 36 L CB -0.125 41.947 42.059 0.021 0.000 1.009 36 L HN 0.550 nan 8.230 nan 0.000 0.447 37 G N 0.493 109.320 108.800 0.045 0.000 2.143 37 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.248 37 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.248 37 G C 0.155 175.068 174.900 0.021 0.000 0.991 37 G CA -0.113 45.005 45.100 0.031 0.000 0.689 37 G HN 0.232 nan 8.290 nan 0.000 0.522 38 L N 0.514 121.749 121.223 0.020 0.000 2.350 38 L HA 0.491 4.831 4.340 -0.001 0.000 0.275 38 L C 0.260 177.139 176.870 0.015 0.000 1.099 38 L CA -0.700 54.148 54.840 0.012 0.000 0.808 38 L CB 0.895 42.958 42.059 0.007 0.000 1.149 38 L HN 0.141 nan 8.230 nan 0.000 0.442 39 N N 2.124 120.831 118.700 0.012 0.000 2.235 39 N HA 0.208 4.947 4.740 -0.001 0.000 0.293 39 N C -0.693 174.828 175.510 0.019 0.000 1.083 39 N CA -0.707 52.355 53.050 0.021 0.000 0.801 39 N CB 1.760 40.263 38.487 0.027 0.000 1.559 39 N HN 0.485 nan 8.380 nan 0.000 0.472 40 N N -0.164 118.560 118.700 0.040 0.000 2.740 40 N HA -0.163 4.577 4.740 -0.001 0.000 0.248 40 N C -0.858 174.604 175.510 -0.080 0.000 1.062 40 N CA 0.724 53.812 53.050 0.064 0.000 0.704 40 N CB -1.027 37.519 38.487 0.098 0.000 0.968 40 N HN 0.449 nan 8.380 nan 0.000 0.547 41 V N -3.129 116.709 119.914 -0.126 0.000 3.019 41 V HA 0.742 4.862 4.120 -0.001 0.000 0.317 41 V C 0.265 176.202 176.094 -0.262 0.000 1.094 41 V CA -0.942 61.202 62.300 -0.260 0.000 1.000 41 V CB 2.450 34.196 31.823 -0.128 0.000 1.060 41 V HN 0.191 nan 8.190 nan 0.000 0.443 42 E N 1.564 121.569 120.200 -0.324 0.000 2.183 42 E HA 0.647 4.996 4.350 -0.001 0.000 0.271 42 E C -1.907 174.669 176.600 -0.041 0.000 0.919 42 E CA -0.875 55.447 56.400 -0.130 0.000 0.781 42 E CB 2.041 31.688 29.700 -0.089 0.000 1.140 42 E HN 0.796 nan 8.360 nan 0.000 0.402 43 L N 2.832 124.064 121.223 0.015 0.000 2.436 43 L HA 0.486 4.826 4.340 -0.001 0.000 0.268 43 L C -1.489 175.417 176.870 0.060 0.000 0.974 43 L CA -0.242 54.621 54.840 0.039 0.000 0.826 43 L CB 2.232 44.317 42.059 0.044 0.000 1.291 43 L HN 0.406 nan 8.230 nan 0.000 0.406 44 S N 3.351 119.094 115.700 0.072 0.000 2.475 44 S HA 0.817 5.287 4.470 -0.001 0.000 0.298 44 S C -0.863 173.806 174.600 0.116 0.000 1.119 44 S CA -0.555 57.693 58.200 0.080 0.000 1.085 44 S CB 1.726 64.961 63.200 0.059 0.000 1.028 44 S HN 0.445 nan 8.310 nan 0.000 0.489 45 V N 4.256 124.248 119.914 0.130 0.000 2.487 45 V HA 0.416 4.535 4.120 -0.001 0.000 0.298 45 V C -1.330 174.906 176.094 0.237 0.000 1.028 45 V CA -0.733 61.669 62.300 0.170 0.000 0.860 45 V CB 1.241 33.153 31.823 0.148 0.000 0.991 45 V HN 0.832 nan 8.190 nan 0.000 0.427 46 Y N 5.897 126.251 120.300 0.091 0.000 2.341 46 Y HA 0.643 5.193 4.550 -0.001 0.000 0.338 46 Y C -0.632 175.319 175.900 0.084 0.000 0.965 46 Y CA -1.986 56.162 58.100 0.079 0.000 1.108 46 Y CB 1.515 40.021 38.460 0.077 0.000 1.180 46 Y HN 0.431 nan 8.280 nan 0.000 0.458 47 I N 6.458 127.013 120.570 -0.025 0.000 2.328 47 I HA 0.306 4.475 4.170 -0.001 0.000 0.287 47 I C 0.392 176.260 176.117 -0.415 0.000 1.012 47 I CA -0.101 61.108 61.300 -0.151 0.000 1.195 47 I CB 0.697 38.688 38.000 -0.014 0.000 1.350 47 I HN 0.682 nan 8.210 nan 0.000 0.464 48 T N 4.677 118.954 114.554 -0.461 0.000 2.573 48 T HA 0.523 4.873 4.350 -0.001 0.000 0.259 48 T C -1.087 173.498 174.700 -0.192 0.000 0.886 48 T CA -0.302 61.519 62.100 -0.465 0.000 1.110 48 T CB 1.567 69.966 68.868 -0.781 0.000 1.421 48 T HN 0.639 nan 8.240 nan 0.000 0.523 49 D N -0.391 119.934 120.400 -0.125 0.000 2.525 49 D HA 0.418 5.057 4.640 -0.001 0.000 0.249 49 D C 0.323 176.607 176.300 -0.026 0.000 1.072 49 D CA -0.502 53.466 54.000 -0.053 0.000 1.067 49 D CB 0.145 40.928 40.800 -0.028 0.000 1.282 49 D HN 0.319 nan 8.370 nan 0.000 0.587 50 D N -0.737 119.657 120.400 -0.009 0.000 2.144 50 D HA -0.133 4.506 4.640 -0.001 0.000 0.199 50 D C 1.806 178.115 176.300 0.015 0.000 0.984 50 D CA 1.315 55.317 54.000 0.004 0.000 0.834 50 D CB 0.061 40.863 40.800 0.004 0.000 0.955 50 D HN 0.455 nan 8.370 nan 0.000 0.465 51 Q N 0.015 119.824 119.800 0.014 0.000 2.079 51 Q HA -0.160 4.180 4.340 -0.001 0.000 0.200 51 Q C 2.071 178.092 176.000 0.036 0.000 0.974 51 Q CA 1.197 57.013 55.803 0.022 0.000 0.840 51 Q CB -0.001 28.748 28.738 0.019 0.000 0.898 51 Q HN 0.366 nan 8.270 nan 0.000 0.430 52 E N 0.720 120.943 120.200 0.037 0.000 2.072 52 E HA -0.158 4.192 4.350 -0.001 0.000 0.190 52 E C 1.869 178.521 176.600 0.088 0.000 0.982 52 E CA 0.579 57.019 56.400 0.067 0.000 0.803 52 E CB -0.048 29.699 29.700 0.078 0.000 0.755 52 E HN 0.320 nan 8.360 nan 0.000 0.453 53 I N 0.735 121.346 120.570 0.068 0.000 2.493 53 I HA -0.223 3.946 4.170 -0.001 0.000 0.254 53 I C 2.630 178.809 176.117 0.103 0.000 1.160 53 I CA 0.746 62.107 61.300 0.101 0.000 1.445 53 I CB -0.060 37.982 38.000 0.070 0.000 1.086 53 I HN 0.110 nan 8.210 nan 0.000 0.433 54 R N 0.818 121.359 120.500 0.069 0.000 2.066 54 R HA -0.198 4.142 4.340 -0.001 0.000 0.232 54 R C 2.023 178.362 176.300 0.066 0.000 1.131 54 R CA 1.782 57.917 56.100 0.059 0.000 0.955 54 R CB -0.183 30.139 30.300 0.037 0.000 0.851 54 R HN 0.417 nan 8.270 nan 0.000 0.432 55 E N 0.543 120.782 120.200 0.064 0.000 2.085 55 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 55 E C 2.125 178.770 176.600 0.076 0.000 0.994 55 E CA 1.480 57.911 56.400 0.051 0.000 0.801 55 E CB -0.127 29.600 29.700 0.044 0.000 0.743 55 E HN 0.358 nan 8.360 nan 0.000 0.453 56 L N 1.026 122.342 121.223 0.155 0.000 2.017 56 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 56 L C 2.417 179.484 176.870 0.328 0.000 1.073 56 L CA 0.891 55.915 54.840 0.306 0.000 0.745 56 L CB -0.459 41.841 42.059 0.402 0.000 0.894 56 L HN 0.156 nan 8.230 nan 0.000 0.432 57 N N 0.457 119.289 118.700 0.219 0.000 2.120 57 N HA -0.225 4.515 4.740 -0.001 0.000 0.188 57 N C 1.761 177.337 175.510 0.109 0.000 1.024 57 N CA 1.415 54.562 53.050 0.161 0.000 0.852 57 N CB -0.021 38.525 38.487 0.098 0.000 1.003 57 N HN 0.215 nan 8.380 nan 0.000 0.424 58 K N -0.653 119.786 120.400 0.067 0.000 2.025 58 K HA -0.049 4.270 4.320 -0.001 0.000 0.207 58 K C 1.727 178.315 176.600 -0.020 0.000 1.049 58 K CA 1.534 57.833 56.287 0.020 0.000 0.933 58 K CB -0.255 32.247 32.500 0.004 0.000 0.714 58 K HN 0.078 nan 8.250 nan 0.000 0.438 59 T N -0.261 114.243 114.554 -0.083 0.000 2.737 59 T HA -0.111 4.239 4.350 -0.001 0.000 0.265 59 T C 1.301 175.808 174.700 -0.321 0.000 1.038 59 T CA 1.407 63.338 62.100 -0.282 0.000 1.144 59 T CB -0.218 68.344 68.868 -0.510 0.000 0.866 59 T HN 0.318 nan 8.240 nan 0.000 0.434 60 Y N 0.041 120.410 120.300 0.114 0.000 2.478 60 Y HA 0.311 4.861 4.550 -0.001 0.000 0.261 60 Y C 2.252 178.212 175.900 0.100 0.000 1.127 60 Y CA 0.004 58.194 58.100 0.149 0.000 1.288 60 Y CB 0.469 39.126 38.460 0.327 0.000 1.084 60 Y HN -0.064 nan 8.280 nan 0.000 0.530 61 R N -0.236 120.373 120.500 0.182 0.000 2.541 61 R HA 0.139 4.479 4.340 -0.001 0.000 0.332 61 R C -0.015 176.320 176.300 0.059 0.000 0.951 61 R CA -0.015 56.149 56.100 0.106 0.000 1.136 61 R CB 0.512 30.861 30.300 0.081 0.000 1.449 61 R HN 0.047 nan 8.270 nan 0.000 0.531 62 K N 1.482 121.910 120.400 0.047 0.000 3.077 62 K HA -0.199 4.120 4.320 -0.001 0.000 0.264 62 K C -0.853 175.760 176.600 0.021 0.000 1.008 62 K CA 1.041 57.341 56.287 0.022 0.000 0.740 62 K CB -1.093 31.418 32.500 0.017 0.000 1.273 62 K HN 0.158 nan 8.250 nan 0.000 0.477 63 K N 1.250 121.667 120.400 0.029 0.000 2.572 63 K HA 0.103 4.422 4.320 -0.001 0.000 0.244 63 K C -0.804 175.812 176.600 0.026 0.000 0.965 63 K CA -0.714 55.588 56.287 0.024 0.000 0.943 63 K CB 1.197 33.711 32.500 0.024 0.000 1.154 63 K HN 0.001 nan 8.250 nan 0.000 0.447 64 D N 4.907 125.317 120.400 0.017 0.000 2.600 64 D HA 0.024 4.664 4.640 -0.001 0.000 0.226 64 D C -0.827 175.483 176.300 0.017 0.000 1.119 64 D CA 0.279 54.289 54.000 0.016 0.000 1.051 64 D CB -0.027 40.778 40.800 0.009 0.000 1.106 64 D HN 0.500 nan 8.370 nan 0.000 0.491 65 K N 0.260 120.674 120.400 0.022 0.000 2.642 65 K HA 0.528 4.848 4.320 -0.001 0.000 0.290 65 K C -3.331 173.284 176.600 0.026 0.000 1.006 65 K CA -1.619 54.680 56.287 0.019 0.000 0.869 65 K CB 1.009 33.517 32.500 0.014 0.000 1.499 65 K HN -0.215 nan 8.250 nan 0.000 0.403 66 P HA 0.259 nan 4.420 nan 0.000 0.274 66 P C -0.768 176.543 177.300 0.020 0.000 1.256 66 P CA -0.225 62.889 63.100 0.023 0.000 0.795 66 P CB 1.143 32.852 31.700 0.015 0.000 1.038 67 T N -1.573 112.993 114.554 0.021 0.000 2.731 67 T HA 0.289 4.638 4.350 -0.001 0.000 0.300 67 T C -0.051 174.654 174.700 0.008 0.000 1.283 67 T CA -0.415 61.692 62.100 0.011 0.000 1.005 67 T CB 0.491 69.366 68.868 0.012 0.000 1.420 67 T HN 0.384 nan 8.240 nan 0.000 0.503 68 D N 0.362 120.760 120.400 -0.003 0.000 2.162 68 D HA 0.193 4.833 4.640 -0.001 0.000 0.205 68 D C 0.715 177.022 176.300 0.012 0.000 0.964 68 D CA 0.754 54.752 54.000 -0.004 0.000 0.847 68 D CB -0.003 40.782 40.800 -0.025 0.000 0.988 68 D HN 0.334 nan 8.370 nan 0.000 0.480 69 V N -0.279 119.643 119.914 0.013 0.000 2.932 69 V HA 0.496 4.615 4.120 -0.001 0.000 0.307 69 V C -1.977 174.109 176.094 -0.015 0.000 1.147 69 V CA -0.901 61.419 62.300 0.034 0.000 0.951 69 V CB 2.110 33.980 31.823 0.079 0.000 1.031 69 V HN 0.151 nan 8.190 nan 0.000 0.426 70 L N 4.903 126.100 121.223 -0.043 0.000 2.401 70 L HA 0.797 5.137 4.340 -0.001 0.000 0.266 70 L C -0.393 176.248 176.870 -0.381 0.000 0.991 70 L CA -0.531 54.157 54.840 -0.253 0.000 0.818 70 L CB 2.553 44.464 42.059 -0.248 0.000 1.321 70 L HN 0.807 nan 8.230 nan 0.000 0.413 71 S N 0.945 116.304 115.700 -0.568 0.000 2.500 71 S HA 0.760 5.230 4.470 -0.001 0.000 0.301 71 S C -1.063 173.136 174.600 -0.669 0.000 1.092 71 S CA -0.576 57.379 58.200 -0.407 0.000 1.030 71 S CB 1.220 64.348 63.200 -0.119 0.000 1.031 71 S HN 0.331 nan 8.310 nan 0.000 0.483 72 F N 2.976 122.905 119.950 -0.034 0.000 2.513 72 F HA 0.454 4.981 4.527 -0.001 0.000 0.358 72 F C -2.319 173.451 175.800 -0.049 0.000 1.118 72 F CA -2.064 55.881 58.000 -0.091 0.000 1.037 72 F CB 2.007 40.900 39.000 -0.178 0.000 1.276 72 F HN 0.397 nan 8.300 nan 0.000 0.446 73 P HA 0.147 nan 4.420 nan 0.000 0.271 73 P C -0.214 177.124 177.300 0.062 0.000 1.216 73 P CA -0.131 63.008 63.100 0.065 0.000 0.776 73 P CB 1.665 33.390 31.700 0.041 0.000 0.881 74 M N 1.419 121.048 119.600 0.050 0.000 3.033 74 M HA 0.261 4.740 4.480 -0.001 0.000 0.178 74 M C 1.587 177.903 176.300 0.027 0.000 1.565 74 M CA 1.436 56.761 55.300 0.042 0.000 1.488 74 M CB -1.295 31.335 32.600 0.050 0.000 0.877 74 M HN 0.670 nan 8.290 nan 0.000 0.542 75 G N 0.673 109.486 108.800 0.021 0.000 2.201 75 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.212 75 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.212 75 G C 0.182 175.073 174.900 -0.015 0.000 0.994 75 G CA 0.386 45.486 45.100 0.000 0.000 0.644 75 G HN 0.471 nan 8.290 nan 0.000 0.508 76 E N 1.060 121.258 120.200 -0.002 0.000 2.442 76 E HA 0.381 4.730 4.350 -0.001 0.000 0.262 76 E C 0.097 176.646 176.600 -0.085 0.000 1.004 76 E CA 0.385 56.745 56.400 -0.066 0.000 0.928 76 E CB 0.247 29.933 29.700 -0.023 0.000 0.937 76 E HN 0.519 nan 8.360 nan 0.000 0.446 77 E N 2.451 122.512 120.200 -0.232 0.000 2.227 77 E HA 0.359 4.709 4.350 -0.001 0.000 0.268 77 E C -1.302 175.063 176.600 -0.392 0.000 0.907 77 E CA -0.686 55.628 56.400 -0.144 0.000 0.786 77 E CB 1.298 30.946 29.700 -0.087 0.000 1.191 77 E HN 0.323 nan 8.360 nan 0.000 0.411 78 F N 0.615 120.646 119.950 0.135 0.000 2.513 78 F HA 0.316 4.843 4.527 -0.001 0.000 0.358 78 F C 0.812 176.675 175.800 0.105 0.000 1.118 78 F CA -0.662 57.404 58.000 0.111 0.000 1.037 78 F CB 1.859 40.932 39.000 0.121 0.000 1.276 78 F HN 0.725 nan 8.300 nan 0.000 0.446 79 G N 2.010 110.905 108.800 0.159 0.000 2.396 79 G HA2 0.087 4.047 3.960 -0.001 0.000 0.288 79 G HA3 0.087 4.047 3.960 -0.001 0.000 0.288 79 G C 1.138 176.116 174.900 0.130 0.000 0.926 79 G CA 0.850 46.020 45.100 0.117 0.000 1.211 79 G HN 1.742 nan 8.290 nan 0.000 0.496 80 G N -1.097 107.772 108.800 0.114 0.000 2.268 80 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.240 80 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.240 80 G C 0.470 175.470 174.900 0.166 0.000 1.010 80 G CA 0.600 45.768 45.100 0.112 0.000 0.618 80 G HN 1.918 nan 8.290 nan 0.000 0.516 81 Y N 2.198 122.553 120.300 0.090 0.000 2.316 81 Y HA 0.646 5.196 4.550 -0.000 0.000 0.331 81 Y C 0.270 176.244 175.900 0.122 0.000 1.083 81 Y CA -0.253 57.909 58.100 0.103 0.000 1.206 81 Y CB 0.915 39.451 38.460 0.127 0.000 1.195 81 Y HN 0.197 nan 8.280 nan 0.000 0.497 82 K N 6.930 127.175 120.400 -0.257 0.000 2.397 82 K HA 0.502 4.822 4.320 -0.001 0.000 0.253 82 K C -1.602 174.828 176.600 -0.284 0.000 0.932 82 K CA -0.701 55.489 56.287 -0.163 0.000 0.795 82 K CB 0.972 33.420 32.500 -0.087 0.000 1.159 82 K HN 0.773 nan 8.250 nan 0.000 0.424 83 I N 6.528 127.030 120.570 -0.113 0.000 2.322 83 I HA 0.044 4.214 4.170 -0.001 0.000 0.292 83 I C 1.156 177.254 176.117 -0.032 0.000 1.060 83 I CA -0.219 61.041 61.300 -0.067 0.000 1.309 83 I CB 0.795 38.840 38.000 0.075 0.000 1.415 83 I HN 0.639 nan 8.210 nan 0.000 0.492 84 L N 5.559 126.758 121.223 -0.041 0.000 2.095 84 L HA 0.213 4.553 4.340 -0.001 0.000 0.204 84 L C 1.295 178.182 176.870 0.027 0.000 1.080 84 L CA 0.882 55.718 54.840 -0.007 0.000 0.759 84 L CB -0.551 41.506 42.059 -0.004 0.000 0.914 84 L HN 0.923 nan 8.230 nan 0.000 0.439 85 G N -0.875 107.949 108.800 0.040 0.000 2.278 85 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.265 85 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.265 85 G C -1.922 173.035 174.900 0.095 0.000 1.329 85 G CA -0.735 44.408 45.100 0.071 0.000 1.017 85 G HN 0.017 nan 8.290 nan 0.000 0.472 86 D N -0.340 120.150 120.400 0.150 0.000 2.342 86 D HA 0.618 5.257 4.640 -0.001 0.000 0.243 86 D C -0.511 175.926 176.300 0.228 0.000 1.019 86 D CA -0.266 53.850 54.000 0.192 0.000 0.864 86 D CB 2.247 43.184 40.800 0.228 0.000 1.315 86 D HN 0.398 nan 8.370 nan 0.000 0.468 87 V N 1.582 121.618 119.914 0.203 0.000 2.487 87 V HA 0.383 4.502 4.120 -0.001 0.000 0.298 87 V C -0.232 176.001 176.094 0.232 0.000 1.028 87 V CA -0.716 61.692 62.300 0.180 0.000 0.860 87 V CB 1.989 33.898 31.823 0.143 0.000 0.991 87 V HN 0.296 nan 8.190 nan 0.000 0.427 88 V N 6.644 126.705 119.914 0.245 0.000 2.487 88 V HA 0.575 4.695 4.120 -0.001 0.000 0.298 88 V C -0.353 175.823 176.094 0.138 0.000 1.028 88 V CA -0.411 62.043 62.300 0.258 0.000 0.860 88 V CB 1.863 33.928 31.823 0.403 0.000 0.991 88 V HN 0.687 nan 8.190 nan 0.000 0.427 89 I N 2.900 123.512 120.570 0.070 0.000 2.509 89 I HA 0.431 4.601 4.170 -0.001 0.000 0.293 89 I C 0.042 176.148 176.117 -0.018 0.000 1.020 89 I CA -0.401 60.921 61.300 0.037 0.000 1.088 89 I CB 2.348 40.380 38.000 0.054 0.000 1.267 89 I HN 0.602 nan 8.210 nan 0.000 0.430 90 S N 4.570 120.265 115.700 -0.009 0.000 2.422 90 S HA 0.134 4.603 4.470 -0.001 0.000 0.298 90 S C 0.777 175.368 174.600 -0.016 0.000 1.118 90 S CA -0.348 57.835 58.200 -0.029 0.000 1.083 90 S CB 1.121 64.314 63.200 -0.012 0.000 0.971 90 S HN 0.757 nan 8.310 nan 0.000 0.478 91 Q N 3.399 123.184 119.800 -0.026 0.000 2.135 91 Q HA -0.174 4.166 4.340 -0.001 0.000 0.204 91 Q C 0.655 176.654 176.000 -0.002 0.000 0.981 91 Q CA 2.054 57.854 55.803 -0.005 0.000 0.856 91 Q CB -0.063 28.671 28.738 -0.007 0.000 0.902 91 Q HN 0.788 nan 8.270 nan 0.000 0.425 92 D N -0.395 120.000 120.400 -0.009 0.000 2.104 92 D HA -0.138 4.502 4.640 -0.001 0.000 0.194 92 D C 1.811 178.108 176.300 -0.004 0.000 0.994 92 D CA 1.885 55.882 54.000 -0.005 0.000 0.830 92 D CB -0.424 40.373 40.800 -0.006 0.000 0.959 92 D HN 0.252 nan 8.370 nan 0.000 0.452 93 T N 0.528 115.079 114.554 -0.005 0.000 2.812 93 T HA -0.017 4.332 4.350 -0.001 0.000 0.264 93 T C 1.989 176.685 174.700 -0.006 0.000 1.042 93 T CA 1.199 63.296 62.100 -0.006 0.000 1.140 93 T CB -0.222 68.643 68.868 -0.005 0.000 0.870 93 T HN 0.180 nan 8.240 nan 0.000 0.445 94 A N 1.720 124.541 122.820 0.002 0.000 1.908 94 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 94 A C 2.166 179.757 177.584 0.011 0.000 1.181 94 A CA 1.784 53.828 52.037 0.012 0.000 0.627 94 A CB -0.567 18.448 19.000 0.025 0.000 0.818 94 A HN 0.570 nan 8.150 nan 0.000 0.445 95 E N -0.704 119.500 120.200 0.008 0.000 2.077 95 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 95 E C 2.363 178.955 176.600 -0.014 0.000 0.989 95 E CA 1.144 57.546 56.400 0.004 0.000 0.800 95 E CB -0.162 29.541 29.700 0.006 0.000 0.746 95 E HN 0.557 nan 8.360 nan 0.000 0.452 96 R N 0.558 121.048 120.500 -0.018 0.000 2.075 96 R HA -0.125 4.215 4.340 -0.001 0.000 0.232 96 R C 2.411 178.683 176.300 -0.047 0.000 1.126 96 R CA 1.212 57.295 56.100 -0.028 0.000 0.963 96 R CB -0.122 30.164 30.300 -0.022 0.000 0.858 96 R HN 0.228 nan 8.270 nan 0.000 0.435 97 Q N -0.007 119.765 119.800 -0.047 0.000 2.079 97 Q HA -0.075 4.264 4.340 -0.001 0.000 0.200 97 Q C 2.231 178.146 176.000 -0.141 0.000 0.974 97 Q CA 1.415 57.175 55.803 -0.072 0.000 0.840 97 Q CB -0.105 28.607 28.738 -0.044 0.000 0.898 97 Q HN 0.345 nan 8.270 nan 0.000 0.430 98 A N 1.434 124.186 122.820 -0.113 0.000 1.908 98 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 98 A C 2.029 179.486 177.584 -0.211 0.000 1.181 98 A CA 1.742 53.662 52.037 -0.196 0.000 0.627 98 A CB -0.569 18.430 19.000 -0.002 0.000 0.818 98 A HN 0.273 nan 8.150 nan 0.000 0.445 99 R N -0.056 120.376 120.500 -0.112 0.000 2.073 99 R HA -0.165 4.174 4.340 -0.001 0.000 0.234 99 R C 1.974 178.210 176.300 -0.106 0.000 1.134 99 R CA 1.862 57.910 56.100 -0.087 0.000 0.952 99 R CB -0.317 29.952 30.300 -0.051 0.000 0.850 99 R HN 0.672 nan 8.270 nan 0.000 0.433 100 E N 0.211 120.345 120.200 -0.111 0.000 2.150 100 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 100 E C 1.875 178.394 176.600 -0.134 0.000 0.985 100 E CA 1.117 57.457 56.400 -0.100 0.000 0.814 100 E CB 0.033 29.685 29.700 -0.080 0.000 0.752 100 E HN 0.391 nan 8.360 nan 0.000 0.466 101 L N -0.644 120.441 121.223 -0.230 0.000 2.529 101 L HA 0.172 4.512 4.340 -0.001 0.000 0.223 101 L C 1.205 177.915 176.870 -0.268 0.000 1.113 101 L CA 0.302 54.974 54.840 -0.281 0.000 0.861 101 L CB 0.181 41.973 42.059 -0.445 0.000 1.012 101 L HN 0.273 nan 8.230 nan 0.000 0.461 102 G N 0.627 109.279 108.800 -0.246 0.000 2.171 102 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.238 102 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.238 102 G C 0.125 174.986 174.900 -0.065 0.000 1.039 102 G CA 0.375 45.400 45.100 -0.124 0.000 0.759 102 G HN 0.621 nan 8.290 nan 0.000 0.501 103 H N -2.132 116.926 119.070 -0.020 0.000 2.906 103 H HA 0.810 5.365 4.556 -0.001 0.000 0.337 103 H C 0.569 175.887 175.328 -0.015 0.000 1.257 103 H CA -0.228 55.808 56.048 -0.021 0.000 1.192 103 H CB 1.082 30.824 29.762 -0.033 0.000 1.912 103 H HN 0.576 nan 8.280 nan 0.000 0.573 104 S N 0.137 115.969 115.700 0.219 0.000 2.593 104 S HA 0.005 4.474 4.470 -0.001 0.000 0.269 104 S C 1.231 175.926 174.600 0.157 0.000 1.334 104 S CA -0.524 57.755 58.200 0.132 0.000 1.015 104 S CB 1.122 64.374 63.200 0.086 0.000 0.912 104 S HN 0.596 nan 8.310 nan 0.000 0.541 105 L N 1.197 122.483 121.223 0.105 0.000 2.042 105 L HA -0.051 4.289 4.340 -0.001 0.000 0.210 105 L C 2.408 179.337 176.870 0.098 0.000 1.076 105 L CA 1.901 56.798 54.840 0.096 0.000 0.749 105 L CB -1.154 40.950 42.059 0.075 0.000 0.893 105 L HN 0.908 nan 8.230 nan 0.000 0.432 106 E N -0.669 119.601 120.200 0.118 0.000 2.077 106 E HA -0.291 4.059 4.350 -0.001 0.000 0.193 106 E C 2.029 178.594 176.600 -0.058 0.000 0.989 106 E CA 1.303 57.810 56.400 0.178 0.000 0.800 106 E CB -0.093 29.787 29.700 0.300 0.000 0.746 106 E HN 0.552 nan 8.360 nan 0.000 0.452 107 E N 1.345 121.488 120.200 -0.094 0.000 2.110 107 E HA -0.236 4.114 4.350 -0.001 0.000 0.193 107 E C 1.864 178.264 176.600 -0.333 0.000 0.988 107 E CA 1.473 57.693 56.400 -0.300 0.000 0.804 107 E CB -0.014 29.476 29.700 -0.349 0.000 0.745 107 E HN 0.093 nan 8.360 nan 0.000 0.458 108 E N -0.479 119.663 120.200 -0.097 0.000 2.072 108 E HA -0.090 4.260 4.350 -0.001 0.000 0.191 108 E C 1.960 178.529 176.600 -0.052 0.000 0.985 108 E CA 1.282 57.690 56.400 0.013 0.000 0.801 108 E CB -0.266 29.541 29.700 0.177 0.000 0.750 108 E HN 0.193 nan 8.360 nan 0.000 0.452 109 V N 1.092 120.983 119.914 -0.038 0.000 2.343 109 V HA -0.237 3.882 4.120 -0.001 0.000 0.247 109 V C 2.480 178.510 176.094 -0.107 0.000 1.051 109 V CA 2.093 64.394 62.300 0.002 0.000 1.036 109 V CB -0.565 31.337 31.823 0.132 0.000 0.654 109 V HN 0.313 nan 8.190 nan 0.000 0.451 110 K N 0.169 120.306 120.400 -0.439 0.000 2.032 110 K HA -0.216 4.103 4.320 -0.001 0.000 0.209 110 K C 2.385 178.760 176.600 -0.375 0.000 1.048 110 K CA 1.678 57.503 56.287 -0.769 0.000 0.927 110 K CB -0.145 31.456 32.500 -1.497 0.000 0.712 110 K HN 0.340 nan 8.250 nan 0.000 0.441 111 R N 0.273 120.595 120.500 -0.296 0.000 2.092 111 R HA -0.056 4.284 4.340 -0.001 0.000 0.231 111 R C 2.394 178.675 176.300 -0.033 0.000 1.119 111 R CA 1.250 57.253 56.100 -0.162 0.000 0.970 111 R CB -0.215 29.987 30.300 -0.163 0.000 0.864 111 R HN 0.245 nan 8.270 nan 0.000 0.440 112 L N 0.177 121.389 121.223 -0.020 0.000 2.156 112 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 112 L C 2.245 179.183 176.870 0.113 0.000 1.095 112 L CA 0.937 55.812 54.840 0.059 0.000 0.770 112 L CB -0.240 41.840 42.059 0.036 0.000 0.914 112 L HN 0.170 nan 8.230 nan 0.000 0.439 113 I N -0.892 119.720 120.570 0.070 0.000 2.179 113 I HA -0.275 3.895 4.170 -0.001 0.000 0.242 113 I C 2.413 178.584 176.117 0.090 0.000 1.088 113 I CA 1.116 62.477 61.300 0.101 0.000 1.357 113 I CB -0.215 37.859 38.000 0.122 0.000 1.051 113 I HN 0.001 nan 8.210 nan 0.000 0.409 114 V N 0.183 120.124 119.914 0.045 0.000 2.295 114 V HA -0.345 3.775 4.120 -0.001 0.000 0.246 114 V C 2.455 178.586 176.094 0.062 0.000 1.049 114 V CA 2.349 64.660 62.300 0.018 0.000 1.024 114 V CB -0.938 30.863 31.823 -0.037 0.000 0.648 114 V HN 0.473 nan 8.190 nan 0.000 0.447 115 H N 0.616 119.723 119.070 0.062 0.000 2.319 115 H HA -0.110 4.445 4.556 -0.001 0.000 0.299 115 H C 2.235 177.747 175.328 0.306 0.000 1.092 115 H CA 2.009 58.183 56.048 0.210 0.000 1.302 115 H CB -0.549 29.350 29.762 0.229 0.000 1.373 115 H HN 0.377 nan 8.280 nan 0.000 0.497 116 G N 0.195 109.184 108.800 0.315 0.000 2.418 116 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.217 116 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.217 116 G C 1.770 176.766 174.900 0.159 0.000 1.158 116 G CA 1.000 46.243 45.100 0.239 0.000 0.771 116 G HN 0.456 nan 8.290 nan 0.000 0.545 117 I N 0.397 121.022 120.570 0.091 0.000 2.252 117 I HA -0.149 4.020 4.170 -0.001 0.000 0.245 117 I C 2.761 178.872 176.117 -0.010 0.000 1.102 117 I CA 0.498 61.823 61.300 0.042 0.000 1.385 117 I CB -0.215 37.797 38.000 0.020 0.000 1.064 117 I HN 0.021 nan 8.210 nan 0.000 0.414 118 V N 0.278 120.112 119.914 -0.134 0.000 2.407 118 V HA -0.312 3.807 4.120 -0.001 0.000 0.248 118 V C 2.480 178.488 176.094 -0.144 0.000 1.055 118 V CA 1.808 63.895 62.300 -0.354 0.000 1.049 118 V CB -0.998 30.267 31.823 -0.930 0.000 0.662 118 V HN 0.448 nan 8.190 nan 0.000 0.455 119 H N -0.553 118.535 119.070 0.031 0.000 2.387 119 H HA -0.062 4.493 4.556 -0.001 0.000 0.299 119 H C 2.355 177.743 175.328 0.100 0.000 1.090 119 H CA 1.635 57.792 56.048 0.181 0.000 1.332 119 H CB -0.055 29.791 29.762 0.141 0.000 1.386 119 H HN 0.315 nan 8.280 nan 0.000 0.516 120 L N 0.664 121.997 121.223 0.184 0.000 2.201 120 L HA -0.132 4.207 4.340 -0.001 0.000 0.212 120 L C 1.957 178.883 176.870 0.092 0.000 1.105 120 L CA 0.519 55.424 54.840 0.110 0.000 0.775 120 L CB -0.105 42.002 42.059 0.080 0.000 0.913 120 L HN 0.211 nan 8.230 nan 0.000 0.440 121 L N -0.721 120.572 121.223 0.116 0.000 2.599 121 L HA 0.100 4.439 4.340 -0.001 0.000 0.230 121 L C 1.261 178.195 176.870 0.107 0.000 1.141 121 L CA 0.587 55.507 54.840 0.133 0.000 0.877 121 L CB -0.339 41.837 42.059 0.194 0.000 1.009 121 L HN 0.457 nan 8.230 nan 0.000 0.447 122 G N -1.272 107.586 108.800 0.097 0.000 2.131 122 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.201 122 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.201 122 G C -0.259 174.567 174.900 -0.123 0.000 1.000 122 G CA -0.575 44.507 45.100 -0.030 0.000 0.680 122 G HN 0.212 nan 8.290 nan 0.000 0.514 123 Y N 0.203 120.514 120.300 0.018 0.000 2.419 123 Y HA 0.715 5.264 4.550 -0.001 0.000 0.328 123 Y C 0.196 176.194 175.900 0.165 0.000 1.162 123 Y CA -1.176 56.969 58.100 0.076 0.000 1.174 123 Y CB 1.826 40.286 38.460 0.001 0.000 1.228 123 Y HN 0.087 nan 8.280 nan 0.000 0.473 124 D N 0.177 120.743 120.400 0.275 0.000 2.964 124 D HA 0.128 4.768 4.640 -0.001 0.000 0.234 124 D C 0.105 176.336 176.300 -0.115 0.000 1.223 124 D CA -0.478 53.532 54.000 0.016 0.000 0.889 124 D CB 0.891 41.700 40.800 0.015 0.000 1.609 124 D HN 0.787 nan 8.370 nan 0.000 0.523 125 H N 1.831 120.629 119.070 -0.453 0.000 2.562 125 H HA 0.232 4.788 4.556 -0.001 0.000 0.267 125 H C 0.450 175.686 175.328 -0.153 0.000 0.959 125 H CA 0.235 56.073 56.048 -0.351 0.000 1.204 125 H CB 0.419 29.793 29.762 -0.647 0.000 1.430 125 H HN 0.437 nan 8.280 nan 0.000 0.545 126 E N 1.268 121.127 120.200 -0.569 0.000 2.265 126 E HA -0.150 4.200 4.350 -0.001 0.000 0.196 126 E C 1.938 178.469 176.600 -0.115 0.000 0.996 126 E CA 0.772 56.993 56.400 -0.298 0.000 0.832 126 E CB 0.166 29.690 29.700 -0.294 0.000 0.756 126 E HN 0.274 nan 8.360 nan 0.000 0.491 127 K N 0.530 120.876 120.400 -0.090 0.000 2.097 127 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 127 K C 0.859 177.451 176.600 -0.014 0.000 1.049 127 K CA 1.421 57.685 56.287 -0.037 0.000 0.933 127 K CB -0.188 32.299 32.500 -0.021 0.000 0.717 127 K HN 0.205 nan 8.250 nan 0.000 0.442 128 G N -1.880 106.920 108.800 -0.000 0.000 2.545 128 G HA2 0.084 4.043 3.960 -0.001 0.000 0.216 128 G HA3 0.084 4.043 3.960 -0.001 0.000 0.216 128 G C 0.701 175.618 174.900 0.028 0.000 1.314 128 G CA -0.268 44.845 45.100 0.021 0.000 0.906 128 G HN 0.969 nan 8.290 nan 0.000 0.563 129 G N -0.634 108.181 108.800 0.026 0.000 2.627 129 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.312 129 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.312 129 G C 1.108 176.031 174.900 0.038 0.000 1.299 129 G CA 2.001 47.117 45.100 0.027 0.000 0.989 129 G HN 2.155 nan 8.290 nan 0.000 0.547 130 E N 0.385 120.606 120.200 0.035 0.000 2.085 130 E HA -0.103 4.246 4.350 -0.001 0.000 0.194 130 E C 2.439 179.081 176.600 0.070 0.000 0.994 130 E CA 2.401 58.828 56.400 0.044 0.000 0.801 130 E CB -0.295 29.424 29.700 0.032 0.000 0.743 130 E HN 0.717 nan 8.360 nan 0.000 0.453 131 E N 0.081 120.323 120.200 0.070 0.000 2.077 131 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 131 E C 2.103 178.803 176.600 0.167 0.000 0.989 131 E CA 1.162 57.628 56.400 0.110 0.000 0.800 131 E CB -0.179 29.564 29.700 0.072 0.000 0.746 131 E HN 0.426 nan 8.360 nan 0.000 0.452 132 E N 1.666 121.939 120.200 0.122 0.000 2.077 132 E HA -0.269 4.080 4.350 -0.001 0.000 0.193 132 E C 2.109 178.805 176.600 0.160 0.000 0.989 132 E CA 1.279 57.765 56.400 0.143 0.000 0.800 132 E CB 0.034 29.788 29.700 0.091 0.000 0.746 132 E HN 0.050 nan 8.360 nan 0.000 0.452 133 K N 0.508 120.974 120.400 0.111 0.000 2.020 133 K HA -0.202 4.117 4.320 -0.001 0.000 0.212 133 K C 2.089 178.748 176.600 0.099 0.000 1.050 133 K CA 1.827 58.167 56.287 0.088 0.000 0.929 133 K CB 0.040 32.577 32.500 0.061 0.000 0.714 133 K HN -0.068 nan 8.250 nan 0.000 0.443 134 K N 0.114 120.590 120.400 0.126 0.000 2.148 134 K HA -0.142 4.177 4.320 -0.001 0.000 0.204 134 K C 2.027 178.668 176.600 0.069 0.000 1.050 134 K CA 1.211 57.570 56.287 0.120 0.000 0.942 134 K CB -0.485 32.144 32.500 0.216 0.000 0.724 134 K HN 0.275 nan 8.250 nan 0.000 0.446 135 F N 2.335 122.292 119.950 0.012 0.000 2.075 135 F HA -0.195 4.331 4.527 -0.001 0.000 0.297 135 F C 2.295 178.007 175.800 -0.146 0.000 1.113 135 F CA 1.375 59.313 58.000 -0.102 0.000 1.218 135 F CB 0.163 39.151 39.000 -0.019 0.000 0.984 135 F HN -0.103 nan 8.300 nan 0.000 0.472 136 R N 0.964 121.627 120.500 0.273 0.000 2.075 136 R HA -0.127 4.212 4.340 -0.001 0.000 0.232 136 R C 2.078 178.388 176.300 0.017 0.000 1.126 136 R CA 1.687 57.883 56.100 0.160 0.000 0.963 136 R CB -1.149 29.228 30.300 0.128 0.000 0.858 136 R HN 0.479 nan 8.270 nan 0.000 0.435 137 E N 0.561 120.758 120.200 -0.004 0.000 2.097 137 E HA -0.215 4.135 4.350 -0.001 0.000 0.196 137 E C 1.950 178.501 176.600 -0.082 0.000 1.000 137 E CA 1.142 57.523 56.400 -0.032 0.000 0.804 137 E CB -0.228 29.453 29.700 -0.031 0.000 0.740 137 E HN 0.028 nan 8.360 nan 0.000 0.454 138 L N 1.413 122.508 121.223 -0.213 0.000 2.056 138 L HA -0.166 4.173 4.340 -0.001 0.000 0.207 138 L C 2.296 179.035 176.870 -0.219 0.000 1.078 138 L CA 1.815 56.481 54.840 -0.291 0.000 0.749 138 L CB -0.326 41.364 42.059 -0.615 0.000 0.901 138 L HN 0.081 nan 8.230 nan 0.000 0.433 139 E N -0.911 119.115 120.200 -0.291 0.000 2.051 139 E HA -0.249 4.101 4.350 -0.001 0.000 0.192 139 E C 1.856 178.411 176.600 -0.076 0.000 0.991 139 E CA 1.310 57.589 56.400 -0.202 0.000 0.799 139 E CB -0.009 29.600 29.700 -0.152 0.000 0.748 139 E HN 0.500 nan 8.360 nan 0.000 0.449 140 N N -0.038 118.641 118.700 -0.035 0.000 2.069 140 N HA -0.206 4.534 4.740 -0.001 0.000 0.191 140 N C 1.600 177.110 175.510 -0.000 0.000 1.031 140 N CA 1.298 54.341 53.050 -0.013 0.000 0.852 140 N CB -0.717 37.774 38.487 0.006 0.000 1.018 140 N HN 0.314 nan 8.380 nan 0.000 0.423 141 Y N 1.618 121.860 120.300 -0.096 0.000 2.128 141 Y HA -0.214 4.336 4.550 -0.001 0.000 0.284 141 Y C 2.204 178.053 175.900 -0.085 0.000 1.154 141 Y CA 1.417 59.466 58.100 -0.086 0.000 1.149 141 Y CB -0.428 37.974 38.460 -0.096 0.000 0.976 141 Y HN -0.163 nan 8.280 nan 0.000 0.505 142 V N 0.436 120.323 119.914 -0.045 0.000 2.358 142 V HA -0.320 3.799 4.120 -0.001 0.000 0.246 142 V C 2.478 178.473 176.094 -0.166 0.000 1.047 142 V CA 2.003 64.227 62.300 -0.126 0.000 1.035 142 V CB -0.809 30.979 31.823 -0.058 0.000 0.658 142 V HN 0.455 nan 8.190 nan 0.000 0.452 143 L N 0.898 122.042 121.223 -0.132 0.000 2.042 143 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 143 L C 2.768 179.547 176.870 -0.150 0.000 1.076 143 L CA 2.018 56.776 54.840 -0.136 0.000 0.749 143 L CB -0.790 41.202 42.059 -0.112 0.000 0.893 143 L HN 0.578 nan 8.230 nan 0.000 0.432 144 S N -0.711 114.888 115.700 -0.168 0.000 2.399 144 S HA -0.164 4.306 4.470 -0.001 0.000 0.231 144 S C 1.959 176.437 174.600 -0.202 0.000 1.022 144 S CA 0.774 58.871 58.200 -0.170 0.000 0.983 144 S CB -0.215 62.885 63.200 -0.167 0.000 0.803 144 S HN 0.304 nan 8.310 nan 0.000 0.480 145 K N 0.434 120.665 120.400 -0.281 0.000 2.228 145 K HA 0.215 4.534 4.320 -0.001 0.000 0.202 145 K C 1.559 178.083 176.600 -0.128 0.000 1.051 145 K CA 0.456 56.597 56.287 -0.244 0.000 0.960 145 K CB -0.395 31.909 32.500 -0.326 0.000 0.743 145 K HN 0.363 nan 8.250 nan 0.000 0.458 146 L N 0.852 122.007 121.223 -0.112 0.000 2.446 146 L HA -0.008 4.331 4.340 -0.001 0.000 0.219 146 L C 2.305 179.144 176.870 -0.051 0.000 1.116 146 L CA 0.853 55.660 54.840 -0.054 0.000 0.844 146 L CB -0.354 41.659 42.059 -0.076 0.000 0.970 146 L HN 0.106 nan 8.230 nan 0.000 0.457 147 S N -0.970 114.682 115.700 -0.080 0.000 2.336 147 S HA -0.018 4.452 4.470 -0.001 0.000 0.216 147 S C 1.204 175.779 174.600 -0.041 0.000 1.032 147 S CA 0.113 58.275 58.200 -0.064 0.000 0.973 147 S CB -0.131 63.023 63.200 -0.076 0.000 0.888 147 S HN 0.245 nan 8.310 nan 0.000 0.455 148 K N 0.000 120.367 120.400 -0.055 0.000 2.780 148 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 148 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 148 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543