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 2ha8_1_B DATA FIRST_RESID 26 DATA SEQUENCE RLIVVASLID KPTNLGGLCR TCEVFGASVL VVGSLQCISD KQFQHLSVSA DATA SEQUENCE EQWLPLVEVK PPQLIDYLQQ KKTEGYTIIG VEQTAKSLDL TQYCFPEKSL DATA SEQUENCE LLLGNEREGI PANLIQQLDV CVEIPQQGII RSLNVHVSGA LLIWEYTRQQ DATA SEQUENCE LLSH 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 26 R HA 0.000 nan 4.340 nan 0.000 0.208 26 R C 0.000 176.372 176.300 0.120 0.000 0.893 26 R CA 0.000 56.218 56.100 0.198 0.000 0.921 26 R CB 0.000 30.405 30.300 0.175 0.000 0.687 27 L N 2.311 123.529 121.223 -0.008 0.000 2.381 27 L HA 0.615 4.955 4.340 0.001 0.000 0.274 27 L C -1.218 175.610 176.870 -0.070 0.000 0.988 27 L CA -0.312 54.396 54.840 -0.220 0.000 0.824 27 L CB 1.746 43.457 42.059 -0.580 0.000 1.263 27 L HN 0.408 nan 8.230 nan 0.000 0.410 28 I N 5.363 125.892 120.570 -0.069 0.000 2.404 28 I HA 0.487 4.658 4.170 0.001 0.000 0.293 28 I C -0.821 175.260 176.117 -0.059 0.000 0.992 28 I CA -0.966 60.285 61.300 -0.083 0.000 1.149 28 I CB 1.974 39.850 38.000 -0.207 0.000 1.315 28 I HN 0.230 nan 8.210 nan 0.000 0.446 29 V N 7.037 126.937 119.914 -0.025 0.000 2.384 29 V HA 0.335 4.455 4.120 0.001 0.000 0.287 29 V C -0.112 175.989 176.094 0.012 0.000 1.020 29 V CA -0.679 61.619 62.300 -0.003 0.000 0.850 29 V CB 1.958 33.786 31.823 0.009 0.000 0.987 29 V HN 0.388 nan 8.190 nan 0.000 0.436 30 V N 4.516 124.443 119.914 0.022 0.000 2.328 30 V HA 0.531 4.651 4.120 0.001 0.000 0.278 30 V C 0.792 176.895 176.094 0.014 0.000 1.021 30 V CA 0.090 62.401 62.300 0.018 0.000 0.838 30 V CB 1.321 33.174 31.823 0.051 0.000 0.999 30 V HN 0.987 nan 8.190 nan 0.000 0.447 31 A N 3.011 125.833 122.820 0.003 0.000 2.535 31 A HA 0.224 4.544 4.320 0.001 0.000 0.273 31 A C 1.813 179.398 177.584 0.002 0.000 1.267 31 A CA 0.227 52.272 52.037 0.014 0.000 0.940 31 A CB 0.075 19.091 19.000 0.027 0.000 1.101 31 A HN 0.661 nan 8.150 nan 0.000 0.521 32 S N 0.246 115.934 115.700 -0.021 0.000 2.419 32 S HA -0.106 4.365 4.470 0.001 0.000 0.235 32 S C 1.519 176.111 174.600 -0.013 0.000 1.019 32 S CA 1.177 59.357 58.200 -0.033 0.000 0.982 32 S CB -0.285 62.879 63.200 -0.061 0.000 0.789 32 S HN 0.640 nan 8.310 nan 0.000 0.490 33 L N 0.531 121.754 121.223 0.000 0.000 2.509 33 L HA 0.241 4.581 4.340 0.001 0.000 0.222 33 L C 0.338 177.216 176.870 0.013 0.000 1.123 33 L CA 0.221 55.066 54.840 0.007 0.000 0.856 33 L CB -0.223 41.844 42.059 0.012 0.000 0.985 33 L HN 0.216 nan 8.230 nan 0.000 0.456 34 I N 0.618 121.199 120.570 0.018 0.000 2.416 34 I HA -0.023 4.148 4.170 0.001 0.000 0.288 34 I C 0.722 176.854 176.117 0.026 0.000 1.051 34 I CA -0.023 61.294 61.300 0.027 0.000 1.375 34 I CB 1.081 39.102 38.000 0.036 0.000 1.407 34 I HN 0.028 nan 8.210 nan 0.000 0.516 35 D N 4.727 125.143 120.400 0.027 0.000 2.262 35 D HA 0.021 4.662 4.640 0.001 0.000 0.212 35 D C 0.385 176.705 176.300 0.035 0.000 0.964 35 D CA 1.020 55.035 54.000 0.025 0.000 0.875 35 D CB 0.298 41.110 40.800 0.020 0.000 0.996 35 D HN 0.424 nan 8.370 nan 0.000 0.497 36 K N 2.173 122.598 120.400 0.041 0.000 2.297 36 K HA 0.136 4.457 4.320 0.001 0.000 0.286 36 K C -1.669 174.972 176.600 0.069 0.000 1.053 36 K CA -1.401 54.914 56.287 0.048 0.000 0.940 36 K CB 1.835 34.361 32.500 0.043 0.000 1.019 36 K HN -0.098 nan 8.250 nan 0.000 0.475 37 P HA -0.242 nan 4.420 nan 0.000 0.217 37 P C 1.192 178.555 177.300 0.104 0.000 1.148 37 P CA 1.474 64.666 63.100 0.153 0.000 0.828 37 P CB -0.073 31.716 31.700 0.148 0.000 0.783 38 T N -2.803 111.785 114.554 0.056 0.000 2.746 38 T HA -0.125 4.225 4.350 0.001 0.000 0.267 38 T C 1.801 176.479 174.700 -0.036 0.000 1.039 38 T CA 1.239 63.346 62.100 0.012 0.000 1.142 38 T CB -1.062 67.829 68.868 0.038 0.000 0.866 38 T HN -0.005 nan 8.240 nan 0.000 0.444 39 N N 1.676 120.376 118.700 0.001 0.000 2.120 39 N HA 0.070 4.810 4.740 0.001 0.000 0.188 39 N C 1.964 177.409 175.510 -0.108 0.000 1.024 39 N CA 1.039 54.082 53.050 -0.012 0.000 0.852 39 N CB -0.551 37.963 38.487 0.046 0.000 1.003 39 N HN 0.410 nan 8.380 nan 0.000 0.424 40 L N 0.189 121.393 121.223 -0.032 0.000 2.046 40 L HA -0.060 4.281 4.340 0.001 0.000 0.208 40 L C 2.486 179.190 176.870 -0.278 0.000 1.077 40 L CA 1.403 56.246 54.840 0.005 0.000 0.747 40 L CB -0.907 41.304 42.059 0.254 0.000 0.896 40 L HN 0.197 nan 8.230 nan 0.000 0.432 41 G N -0.300 108.167 108.800 -0.555 0.000 2.418 41 G HA2 -0.181 3.779 3.960 0.001 0.000 0.217 41 G HA3 -0.181 3.779 3.960 0.001 0.000 0.217 41 G C 1.608 176.096 174.900 -0.686 0.000 1.158 41 G CA 0.723 45.115 45.100 -1.180 0.000 0.771 41 G HN 0.477 nan 8.290 nan 0.000 0.545 42 G N 0.784 109.271 108.800 -0.520 0.000 2.440 42 G HA2 -0.169 3.792 3.960 0.001 0.000 0.218 42 G HA3 -0.169 3.792 3.960 0.001 0.000 0.218 42 G C 1.744 176.087 174.900 -0.928 0.000 1.154 42 G CA 1.039 45.766 45.100 -0.622 0.000 0.767 42 G HN 0.387 nan 8.290 nan 0.000 0.552 43 L N 0.481 121.155 121.223 -0.916 0.000 2.093 43 L HA 0.010 4.351 4.340 0.001 0.000 0.208 43 L C 2.812 179.563 176.870 -0.198 0.000 1.085 43 L CA 1.585 56.141 54.840 -0.473 0.000 0.755 43 L CB -0.810 41.124 42.059 -0.208 0.000 0.904 43 L HN 0.315 nan 8.230 nan 0.000 0.435 44 C N -0.147 119.014 119.300 -0.232 0.000 2.413 44 C HA -0.202 4.259 4.460 0.001 0.000 0.276 44 C C 3.093 178.034 174.990 -0.081 0.000 1.236 44 C CA 1.339 60.292 59.018 -0.109 0.000 1.735 44 C CB -0.839 26.811 27.740 -0.150 0.000 2.031 44 C HN 0.675 nan 8.230 nan 0.000 0.474 45 R N -0.202 120.208 120.500 -0.151 0.000 2.073 45 R HA -0.126 4.214 4.340 0.001 0.000 0.234 45 R C 2.125 178.401 176.300 -0.039 0.000 1.134 45 R CA 2.333 58.381 56.100 -0.087 0.000 0.952 45 R CB -0.714 29.518 30.300 -0.113 0.000 0.850 45 R HN 0.585 nan 8.270 nan 0.000 0.433 46 T N 0.124 114.689 114.554 0.018 0.000 2.746 46 T HA -0.162 4.189 4.350 0.001 0.000 0.267 46 T C 2.018 176.818 174.700 0.168 0.000 1.039 46 T CA 1.415 63.593 62.100 0.130 0.000 1.142 46 T CB -0.385 68.689 68.868 0.342 0.000 0.866 46 T HN 0.390 nan 8.240 nan 0.000 0.444 47 C N 1.458 120.838 119.300 0.134 0.000 2.429 47 C HA -0.030 4.430 4.460 0.001 0.000 0.277 47 C C 2.841 177.899 174.990 0.113 0.000 1.262 47 C CA 0.413 59.517 59.018 0.143 0.000 1.733 47 C CB -0.853 26.941 27.740 0.091 0.000 2.010 47 C HN 0.544 nan 8.230 nan 0.000 0.483 48 E N 0.920 121.158 120.200 0.063 0.000 2.051 48 E HA -0.148 4.203 4.350 0.001 0.000 0.192 48 E C 2.211 178.804 176.600 -0.011 0.000 0.991 48 E CA 1.319 57.750 56.400 0.052 0.000 0.799 48 E CB -0.235 29.505 29.700 0.067 0.000 0.748 48 E HN 0.437 nan 8.360 nan 0.000 0.449 49 V N 0.523 120.370 119.914 -0.111 0.000 2.392 49 V HA -0.229 3.891 4.120 0.001 0.000 0.249 49 V C 1.888 177.796 176.094 -0.309 0.000 1.059 49 V CA 1.542 63.671 62.300 -0.285 0.000 1.051 49 V CB -0.562 30.971 31.823 -0.484 0.000 0.658 49 V HN 0.169 nan 8.190 nan 0.000 0.455 50 F N 0.399 120.392 119.950 0.071 0.000 2.732 50 F HA 0.440 4.968 4.527 0.001 0.000 0.303 50 F C 1.765 177.609 175.800 0.074 0.000 1.110 50 F CA 0.196 58.251 58.000 0.091 0.000 1.355 50 F CB -0.566 38.509 39.000 0.124 0.000 1.081 50 F HN 0.245 nan 8.300 nan 0.000 0.565 51 G N 0.942 109.849 108.800 0.178 0.000 2.246 51 G HA2 -0.132 3.828 3.960 0.001 0.000 0.273 51 G HA3 -0.132 3.828 3.960 0.001 0.000 0.273 51 G C 0.489 175.469 174.900 0.133 0.000 1.055 51 G CA -0.065 45.117 45.100 0.136 0.000 0.851 51 G HN 0.668 nan 8.290 nan 0.000 0.500 52 A N -0.199 122.698 122.820 0.128 0.000 2.520 52 A HA 0.641 4.962 4.320 0.001 0.000 0.235 52 A C 1.720 179.347 177.584 0.071 0.000 1.065 52 A CA 1.122 53.205 52.037 0.076 0.000 0.764 52 A CB 0.289 19.327 19.000 0.063 0.000 1.002 52 A HN 1.079 nan 8.150 nan 0.000 0.502 53 S N -0.144 115.590 115.700 0.057 0.000 2.368 53 S HA 0.090 4.561 4.470 0.001 0.000 0.224 53 S C 0.711 175.347 174.600 0.060 0.000 1.029 53 S CA 1.381 59.623 58.200 0.071 0.000 0.988 53 S CB -0.207 63.046 63.200 0.090 0.000 0.838 53 S HN 1.190 nan 8.310 nan 0.000 0.462 54 V N 0.638 120.577 119.914 0.042 0.000 3.077 54 V HA 0.571 4.692 4.120 0.001 0.000 0.299 54 V C -2.202 173.908 176.094 0.027 0.000 1.276 54 V CA -1.078 61.244 62.300 0.036 0.000 0.993 54 V CB 2.129 33.971 31.823 0.033 0.000 1.076 54 V HN 0.197 nan 8.190 nan 0.000 0.434 55 L N 6.440 127.681 121.223 0.030 0.000 2.287 55 L HA 0.773 5.114 4.340 0.001 0.000 0.287 55 L C -0.759 176.110 176.870 -0.000 0.000 1.022 55 L CA 0.026 54.880 54.840 0.025 0.000 0.814 55 L CB 1.685 43.773 42.059 0.049 0.000 1.217 55 L HN 0.510 nan 8.230 nan 0.000 0.420 56 V N 6.035 125.933 119.914 -0.025 0.000 2.439 56 V HA 0.617 4.738 4.120 0.001 0.000 0.282 56 V C 0.027 176.079 176.094 -0.070 0.000 1.039 56 V CA -0.347 61.899 62.300 -0.090 0.000 0.913 56 V CB 1.496 33.219 31.823 -0.166 0.000 0.983 56 V HN 0.690 nan 8.190 nan 0.000 0.460 57 V N 2.070 121.935 119.914 -0.082 0.000 3.046 57 V HA 0.870 4.990 4.120 0.001 0.000 0.316 57 V C 0.975 177.019 176.094 -0.083 0.000 1.104 57 V CA 0.098 62.364 62.300 -0.056 0.000 1.006 57 V CB 1.661 33.462 31.823 -0.036 0.000 1.058 57 V HN 0.719 nan 8.190 nan 0.000 0.440 58 G N 0.375 109.139 108.800 -0.060 0.000 2.551 58 G HA2 0.251 4.211 3.960 0.001 0.000 0.216 58 G HA3 0.251 4.211 3.960 0.001 0.000 0.216 58 G C 0.600 175.460 174.900 -0.067 0.000 1.137 58 G CA 0.902 45.965 45.100 -0.063 0.000 0.798 58 G HN 1.244 nan 8.290 nan 0.000 0.536 59 S N -1.203 114.453 115.700 -0.072 0.000 2.603 59 S HA 0.342 4.812 4.470 0.001 0.000 0.274 59 S C 0.729 175.265 174.600 -0.107 0.000 1.168 59 S CA -0.731 57.421 58.200 -0.080 0.000 0.963 59 S CB 0.936 64.096 63.200 -0.067 0.000 1.078 59 S HN 0.026 nan 8.310 nan 0.000 0.477 60 L N 3.403 124.560 121.223 -0.110 0.000 2.353 60 L HA -0.091 4.249 4.340 0.001 0.000 0.220 60 L C 2.193 178.962 176.870 -0.167 0.000 1.133 60 L CA 0.718 55.476 54.840 -0.137 0.000 0.798 60 L CB -0.234 41.759 42.059 -0.110 0.000 0.922 60 L HN 0.650 nan 8.230 nan 0.000 0.445 61 Q N -0.269 119.450 119.800 -0.135 0.000 2.226 61 Q HA -0.208 4.132 4.340 0.001 0.000 0.204 61 Q C 2.541 178.431 176.000 -0.183 0.000 0.975 61 Q CA 1.748 57.472 55.803 -0.133 0.000 0.866 61 Q CB -1.066 27.619 28.738 -0.089 0.000 0.915 61 Q HN 0.780 nan 8.270 nan 0.000 0.440 62 C N -0.402 118.767 119.300 -0.219 0.000 2.422 62 C HA -0.033 4.428 4.460 0.001 0.000 0.279 62 C C 2.358 176.958 174.990 -0.651 0.000 1.305 62 C CA -0.147 58.703 59.018 -0.281 0.000 1.757 62 C CB -1.084 26.548 27.740 -0.181 0.000 1.962 62 C HN 0.316 nan 8.230 nan 0.000 0.499 63 I N 3.509 123.596 120.570 -0.805 0.000 2.423 63 I HA -0.104 4.067 4.170 0.001 0.000 0.254 63 I C 2.463 178.239 176.117 -0.569 0.000 1.151 63 I CA 2.171 62.795 61.300 -1.127 0.000 1.421 63 I CB -1.598 36.057 38.000 -0.575 0.000 1.079 63 I HN 0.707 nan 8.210 nan 0.000 0.431 64 S N -0.945 114.568 115.700 -0.312 0.000 2.557 64 S HA 0.065 4.535 4.470 0.001 0.000 0.223 64 S C 0.605 175.165 174.600 -0.066 0.000 0.969 64 S CA -0.589 57.530 58.200 -0.135 0.000 0.927 64 S CB -0.177 62.961 63.200 -0.104 0.000 0.806 64 S HN 0.410 nan 8.310 nan 0.000 0.489 65 D N 1.825 122.184 120.400 -0.068 0.000 2.350 65 D HA 0.177 4.818 4.640 0.001 0.000 0.249 65 D C 0.642 177.003 176.300 0.101 0.000 1.119 65 D CA -0.053 53.959 54.000 0.020 0.000 0.886 65 D CB 1.087 41.907 40.800 0.032 0.000 1.195 65 D HN 0.124 nan 8.370 nan 0.000 0.437 66 K N 2.137 122.581 120.400 0.074 0.000 2.147 66 K HA -0.154 4.167 4.320 0.001 0.000 0.205 66 K C 1.994 178.666 176.600 0.121 0.000 1.049 66 K CA 1.090 57.427 56.287 0.083 0.000 0.936 66 K CB 0.191 32.711 32.500 0.035 0.000 0.722 66 K HN 0.530 nan 8.250 nan 0.000 0.446 67 Q N -0.238 119.632 119.800 0.118 0.000 2.079 67 Q HA -0.148 4.192 4.340 0.001 0.000 0.200 67 Q C 1.960 178.063 176.000 0.172 0.000 0.974 67 Q CA 1.321 57.202 55.803 0.130 0.000 0.840 67 Q CB -0.133 28.663 28.738 0.096 0.000 0.898 67 Q HN 0.300 nan 8.270 nan 0.000 0.430 68 F N 1.780 121.750 119.950 0.034 0.000 2.069 68 F HA -0.273 4.254 4.527 0.001 0.000 0.298 68 F C 2.269 178.085 175.800 0.027 0.000 1.113 68 F CA 1.691 59.700 58.000 0.016 0.000 1.214 68 F CB 0.049 39.048 39.000 -0.002 0.000 0.978 68 F HN 0.027 nan 8.300 nan 0.000 0.474 69 Q N -1.104 118.927 119.800 0.386 0.000 2.124 69 Q HA -0.283 4.058 4.340 0.001 0.000 0.202 69 Q C 2.062 178.143 176.000 0.135 0.000 0.977 69 Q CA 1.720 57.681 55.803 0.264 0.000 0.850 69 Q CB -0.452 28.415 28.738 0.215 0.000 0.901 69 Q HN 0.552 nan 8.270 nan 0.000 0.429 70 H N 0.178 119.265 119.070 0.030 0.000 2.352 70 H HA -0.121 4.436 4.556 0.001 0.000 0.299 70 H C 1.448 176.751 175.328 -0.041 0.000 1.097 70 H CA 1.484 57.532 56.048 -0.000 0.000 1.311 70 H CB 0.092 29.858 29.762 0.005 0.000 1.377 70 H HN 0.102 nan 8.280 nan 0.000 0.504 71 L N -0.215 120.923 121.223 -0.141 0.000 2.307 71 L HA 0.011 4.352 4.340 0.001 0.000 0.211 71 L C 2.527 179.236 176.870 -0.268 0.000 1.099 71 L CA 1.266 55.959 54.840 -0.245 0.000 0.816 71 L CB -0.375 41.561 42.059 -0.206 0.000 0.952 71 L HN 0.397 nan 8.230 nan 0.000 0.455 72 S N -0.572 114.941 115.700 -0.311 0.000 2.496 72 S HA -0.015 4.456 4.470 0.001 0.000 0.224 72 S C 1.157 175.693 174.600 -0.107 0.000 0.996 72 S CA 0.315 58.337 58.200 -0.297 0.000 0.927 72 S CB -0.600 62.333 63.200 -0.445 0.000 0.774 72 S HN 0.409 nan 8.310 nan 0.000 0.524 73 V N -1.072 118.800 119.914 -0.070 0.000 5.578 73 V HA -0.269 3.852 4.120 0.001 0.000 0.275 73 V C 0.569 176.696 176.094 0.055 0.000 0.642 73 V CA 0.515 62.806 62.300 -0.015 0.000 0.613 73 V CB -3.343 28.450 31.823 -0.050 0.000 0.301 73 V HN 0.918 nan 8.190 nan 0.000 0.782 74 S N -1.858 113.898 115.700 0.092 0.000 2.857 74 S HA -0.301 4.170 4.470 0.001 0.000 0.268 74 S C 1.734 176.472 174.600 0.230 0.000 1.297 74 S CA 1.372 59.664 58.200 0.154 0.000 1.280 74 S CB -1.719 61.598 63.200 0.196 0.000 1.562 74 S HN 2.580 nan 8.310 nan 0.000 0.661 75 A N 1.549 124.476 122.820 0.179 0.000 2.024 75 A HA -0.188 4.132 4.320 0.001 0.000 0.220 75 A C 2.008 179.720 177.584 0.212 0.000 1.164 75 A CA 1.801 53.969 52.037 0.219 0.000 0.643 75 A CB -0.517 18.532 19.000 0.082 0.000 0.806 75 A HN 0.879 nan 8.150 nan 0.000 0.451 76 E N -0.314 119.985 120.200 0.165 0.000 2.333 76 E HA -0.220 4.131 4.350 0.001 0.000 0.198 76 E C 1.193 177.785 176.600 -0.014 0.000 1.007 76 E CA 1.024 57.500 56.400 0.128 0.000 0.845 76 E CB -0.420 29.401 29.700 0.201 0.000 0.766 76 E HN 0.601 nan 8.360 nan 0.000 0.507 77 Q N -0.685 119.036 119.800 -0.132 0.000 2.369 77 Q HA -0.070 4.270 4.340 0.001 0.000 0.206 77 Q C 0.749 176.352 176.000 -0.660 0.000 0.963 77 Q CA 1.019 56.511 55.803 -0.520 0.000 0.894 77 Q CB -0.158 28.059 28.738 -0.868 0.000 0.965 77 Q HN 0.584 nan 8.270 nan 0.000 0.475 78 W N -0.798 120.516 121.300 0.023 0.000 2.725 78 W HA 0.287 4.947 4.660 0.001 0.000 0.336 78 W C -0.049 176.483 176.519 0.022 0.000 1.012 78 W CA -0.639 56.717 57.345 0.018 0.000 1.566 78 W CB 0.728 30.194 29.460 0.010 0.000 1.068 78 W HN -0.112 nan 8.180 nan 0.000 0.546 79 L N 2.775 124.111 121.223 0.187 0.000 2.296 79 L HA 0.606 4.946 4.340 0.001 0.000 0.286 79 L C -2.589 174.329 176.870 0.080 0.000 1.023 79 L CA -2.406 52.513 54.840 0.133 0.000 0.812 79 L CB 0.752 42.885 42.059 0.124 0.000 1.223 79 L HN -0.348 nan 8.230 nan 0.000 0.421 80 P HA 0.236 nan 4.420 nan 0.000 0.267 80 P C -1.249 176.071 177.300 0.033 0.000 1.209 80 P CA 0.295 63.420 63.100 0.042 0.000 0.763 80 P CB 0.434 32.162 31.700 0.047 0.000 0.816 81 L N 3.510 124.740 121.223 0.013 0.000 2.365 81 L HA 0.617 4.957 4.340 0.001 0.000 0.273 81 L C -0.509 176.345 176.870 -0.026 0.000 1.000 81 L CA -0.850 53.989 54.840 -0.000 0.000 0.819 81 L CB 2.308 44.366 42.059 -0.002 0.000 1.284 81 L HN 0.056 nan 8.230 nan 0.000 0.418 82 V N 1.749 121.636 119.914 -0.045 0.000 2.760 82 V HA 0.306 4.427 4.120 0.001 0.000 0.309 82 V C -0.513 175.511 176.094 -0.117 0.000 1.077 82 V CA -0.702 61.554 62.300 -0.073 0.000 0.910 82 V CB 2.188 33.970 31.823 -0.068 0.000 1.008 82 V HN 0.754 nan 8.190 nan 0.000 0.424 83 E N 3.401 123.530 120.200 -0.119 0.000 2.200 83 E HA 0.577 4.927 4.350 0.001 0.000 0.283 83 E C -1.608 174.880 176.600 -0.188 0.000 1.015 83 E CA -0.309 56.010 56.400 -0.135 0.000 0.819 83 E CB 1.568 31.207 29.700 -0.101 0.000 1.081 83 E HN 0.471 nan 8.360 nan 0.000 0.397 84 V N 5.985 125.759 119.914 -0.234 0.000 2.447 84 V HA 0.228 4.348 4.120 0.001 0.000 0.292 84 V C -0.248 175.749 176.094 -0.162 0.000 1.021 84 V CA -0.960 61.178 62.300 -0.269 0.000 0.850 84 V CB 1.535 33.025 31.823 -0.555 0.000 1.005 84 V HN 0.676 nan 8.190 nan 0.000 0.426 85 K N 5.082 125.419 120.400 -0.104 0.000 2.295 85 K HA 0.241 4.562 4.320 0.001 0.000 0.270 85 K C -1.632 174.937 176.600 -0.051 0.000 1.011 85 K CA -1.400 54.847 56.287 -0.067 0.000 0.953 85 K CB 0.994 33.465 32.500 -0.048 0.000 0.956 85 K HN 0.265 nan 8.250 nan 0.000 0.477 86 P HA -0.167 nan 4.420 nan 0.000 0.216 86 P C -1.616 175.679 177.300 -0.008 0.000 1.154 86 P CA 1.520 64.608 63.100 -0.019 0.000 0.865 86 P CB -0.665 31.028 31.700 -0.013 0.000 0.789 87 P HA -0.119 nan 4.420 nan 0.000 0.225 87 P C 1.174 178.478 177.300 0.007 0.000 1.148 87 P CA 1.391 64.491 63.100 0.000 0.000 0.779 87 P CB -0.483 31.215 31.700 -0.003 0.000 0.780 88 Q N -1.548 118.254 119.800 0.003 0.000 2.360 88 Q HA 0.151 4.491 4.340 0.001 0.000 0.202 88 Q C 1.755 177.788 176.000 0.055 0.000 0.915 88 Q CA -0.005 55.810 55.803 0.020 0.000 0.943 88 Q CB -0.231 28.507 28.738 -0.001 0.000 1.064 88 Q HN 0.293 nan 8.270 nan 0.000 0.511 89 L N 0.187 121.437 121.223 0.045 0.000 2.017 89 L HA -0.210 4.130 4.340 0.001 0.000 0.208 89 L C 2.088 179.028 176.870 0.116 0.000 1.073 89 L CA 1.269 56.161 54.840 0.088 0.000 0.745 89 L CB -0.262 41.828 42.059 0.052 0.000 0.894 89 L HN 0.302 nan 8.230 nan 0.000 0.432 90 I N -0.163 120.449 120.570 0.070 0.000 2.163 90 I HA -0.342 3.829 4.170 0.001 0.000 0.243 90 I C 2.100 178.252 176.117 0.059 0.000 1.085 90 I CA 1.412 62.745 61.300 0.055 0.000 1.347 90 I CB -0.378 37.644 38.000 0.035 0.000 1.044 90 I HN 0.279 nan 8.210 nan 0.000 0.408 91 D N -0.283 120.157 120.400 0.067 0.000 2.144 91 D HA -0.226 4.414 4.640 0.001 0.000 0.199 91 D C 1.905 178.252 176.300 0.079 0.000 0.984 91 D CA 1.249 55.285 54.000 0.061 0.000 0.834 91 D CB -0.325 40.510 40.800 0.058 0.000 0.955 91 D HN 0.378 nan 8.370 nan 0.000 0.465 92 Y N 1.265 121.560 120.300 -0.009 0.000 2.200 92 Y HA -0.107 4.445 4.550 0.002 0.000 0.290 92 Y C 2.094 177.983 175.900 -0.019 0.000 1.137 92 Y CA 1.275 59.365 58.100 -0.017 0.000 1.163 92 Y CB -0.336 38.109 38.460 -0.026 0.000 0.988 92 Y HN -0.095 nan 8.280 nan 0.000 0.518 93 L N -0.127 121.081 121.223 -0.026 0.000 2.093 93 L HA -0.230 4.111 4.340 0.001 0.000 0.208 93 L C 2.492 179.301 176.870 -0.101 0.000 1.085 93 L CA 1.451 56.230 54.840 -0.101 0.000 0.755 93 L CB -0.689 41.384 42.059 0.024 0.000 0.904 93 L HN 0.274 nan 8.230 nan 0.000 0.435 94 Q N -0.284 119.487 119.800 -0.048 0.000 2.096 94 Q HA -0.295 4.045 4.340 0.001 0.000 0.204 94 Q C 2.257 178.223 176.000 -0.057 0.000 0.982 94 Q CA 1.727 57.511 55.803 -0.032 0.000 0.850 94 Q CB -0.197 28.537 28.738 -0.007 0.000 0.901 94 Q HN 0.505 nan 8.270 nan 0.000 0.422 95 Q N 0.610 120.354 119.800 -0.094 0.000 2.084 95 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 95 Q C 1.738 177.660 176.000 -0.130 0.000 0.978 95 Q CA 1.072 56.813 55.803 -0.103 0.000 0.844 95 Q CB 0.204 28.876 28.738 -0.110 0.000 0.898 95 Q HN 0.105 nan 8.270 nan 0.000 0.426 96 K N 0.719 120.970 120.400 -0.249 0.000 2.148 96 K HA -0.101 4.220 4.320 0.001 0.000 0.204 96 K C 1.957 178.579 176.600 0.037 0.000 1.050 96 K CA 1.022 57.199 56.287 -0.184 0.000 0.942 96 K CB -0.085 32.153 32.500 -0.436 0.000 0.724 96 K HN 0.267 nan 8.250 nan 0.000 0.446 97 K N 0.331 120.733 120.400 0.004 0.000 2.063 97 K HA -0.128 4.193 4.320 0.001 0.000 0.208 97 K C 2.159 178.783 176.600 0.041 0.000 1.048 97 K CA 1.968 58.282 56.287 0.046 0.000 0.928 97 K CB -0.368 32.145 32.500 0.022 0.000 0.713 97 K HN 0.341 nan 8.250 nan 0.000 0.442 98 T N -0.791 113.774 114.554 0.019 0.000 2.929 98 T HA -0.107 4.244 4.350 0.001 0.000 0.271 98 T C 1.432 176.150 174.700 0.029 0.000 1.085 98 T CA 1.088 63.198 62.100 0.017 0.000 1.125 98 T CB -0.113 68.758 68.868 0.006 0.000 0.874 98 T HN 0.280 nan 8.240 nan 0.000 0.494 99 E N 0.668 120.903 120.200 0.058 0.000 2.489 99 E HA 0.343 4.693 4.350 0.001 0.000 0.193 99 E C 1.444 178.073 176.600 0.048 0.000 1.057 99 E CA 0.177 56.626 56.400 0.082 0.000 0.866 99 E CB 0.025 29.812 29.700 0.146 0.000 0.916 99 E HN 0.695 nan 8.360 nan 0.000 0.500 100 G N 0.663 109.484 108.800 0.035 0.000 2.168 100 G HA2 -0.248 3.712 3.960 0.001 0.000 0.197 100 G HA3 -0.248 3.712 3.960 0.001 0.000 0.197 100 G C -0.321 174.510 174.900 -0.115 0.000 0.997 100 G CA -0.576 44.494 45.100 -0.051 0.000 0.658 100 G HN 0.188 nan 8.290 nan 0.000 0.513 101 Y N 1.472 121.772 120.300 0.000 0.000 2.346 101 Y HA 0.503 5.053 4.550 0.000 0.000 0.330 101 Y C 1.315 177.231 175.900 0.026 0.000 1.178 101 Y CA 0.557 58.665 58.100 0.013 0.000 1.331 101 Y CB 1.137 39.589 38.460 -0.015 0.000 1.253 101 Y HN 0.037 nan 8.280 nan 0.000 0.529 102 T N 5.260 119.936 114.554 0.203 0.000 2.771 102 T HA 0.314 4.664 4.350 0.001 0.000 0.291 102 T C -0.160 174.649 174.700 0.183 0.000 0.954 102 T CA -0.523 61.678 62.100 0.169 0.000 1.045 102 T CB 0.087 69.061 68.868 0.176 0.000 0.917 102 T HN 0.228 nan 8.240 nan 0.000 0.484 103 I N 5.211 125.854 120.570 0.122 0.000 2.291 103 I HA 0.300 4.471 4.170 0.001 0.000 0.292 103 I C 0.167 176.327 176.117 0.071 0.000 1.064 103 I CA -0.437 60.915 61.300 0.088 0.000 1.269 103 I CB -0.129 37.903 38.000 0.053 0.000 1.418 103 I HN 0.567 nan 8.210 nan 0.000 0.485 104 I N 5.441 126.058 120.570 0.078 0.000 2.328 104 I HA 0.333 4.504 4.170 0.001 0.000 0.287 104 I C 0.980 177.107 176.117 0.016 0.000 1.012 104 I CA -0.426 60.895 61.300 0.036 0.000 1.195 104 I CB 1.600 39.647 38.000 0.078 0.000 1.350 104 I HN 0.575 nan 8.210 nan 0.000 0.464 105 G N 5.704 114.496 108.800 -0.013 0.000 2.403 105 G HA2 0.406 4.367 3.960 0.001 0.000 0.259 105 G HA3 0.406 4.367 3.960 0.001 0.000 0.259 105 G C -0.286 174.601 174.900 -0.023 0.000 1.244 105 G CA -0.259 44.836 45.100 -0.008 0.000 0.849 105 G HN 0.386 nan 8.290 nan 0.000 0.532 106 V N 2.710 122.625 119.914 0.002 0.000 2.304 106 V HA 0.493 4.613 4.120 0.001 0.000 0.269 106 V C -0.040 176.055 176.094 0.001 0.000 1.036 106 V CA -0.275 62.027 62.300 0.004 0.000 0.840 106 V CB 0.400 32.243 31.823 0.034 0.000 1.036 106 V HN 0.874 nan 8.190 nan 0.000 0.466 107 E N 3.153 123.345 120.200 -0.013 0.000 2.388 107 E HA 0.338 4.688 4.350 0.001 0.000 0.281 107 E C -1.308 175.283 176.600 -0.014 0.000 1.046 107 E CA -0.613 55.782 56.400 -0.008 0.000 0.825 107 E CB 1.605 31.301 29.700 -0.006 0.000 1.243 107 E HN 0.605 nan 8.360 nan 0.000 0.438 108 Q N 1.664 121.460 119.800 -0.006 0.000 2.337 108 Q HA 0.518 4.859 4.340 0.001 0.000 0.255 108 Q C -0.493 175.502 176.000 -0.008 0.000 0.997 108 Q CA -0.181 55.617 55.803 -0.007 0.000 0.925 108 Q CB 1.075 29.812 28.738 -0.001 0.000 1.212 108 Q HN 0.581 nan 8.270 nan 0.000 0.436 109 T N -2.143 112.404 114.554 -0.012 0.000 2.883 109 T HA 0.568 4.919 4.350 0.001 0.000 0.301 109 T C 0.625 175.319 174.700 -0.010 0.000 1.158 109 T CA -0.336 61.758 62.100 -0.010 0.000 1.007 109 T CB 1.421 70.282 68.868 -0.012 0.000 1.186 109 T HN 0.382 nan 8.240 nan 0.000 0.499 110 A N 0.918 123.734 122.820 -0.007 0.000 1.978 110 A HA 0.022 4.342 4.320 0.001 0.000 0.220 110 A C 1.866 179.445 177.584 -0.008 0.000 1.170 110 A CA 1.087 53.121 52.037 -0.006 0.000 0.636 110 A CB -0.566 18.432 19.000 -0.003 0.000 0.810 110 A HN 0.637 nan 8.150 nan 0.000 0.448 111 K N 0.666 121.060 120.400 -0.010 0.000 2.387 111 K HA 0.238 4.558 4.320 0.001 0.000 0.198 111 K C 0.157 176.744 176.600 -0.021 0.000 1.022 111 K CA 0.004 56.284 56.287 -0.012 0.000 1.128 111 K CB 0.020 32.515 32.500 -0.009 0.000 0.853 111 K HN 0.332 nan 8.250 nan 0.000 0.523 112 S N 1.264 116.947 115.700 -0.028 0.000 2.572 112 S HA 0.226 4.697 4.470 0.001 0.000 0.279 112 S C 0.477 175.049 174.600 -0.047 0.000 1.341 112 S CA -0.330 57.841 58.200 -0.048 0.000 1.043 112 S CB 0.642 63.813 63.200 -0.048 0.000 0.887 112 S HN 0.129 nan 8.310 nan 0.000 0.516 113 L N 2.248 123.424 121.223 -0.077 0.000 2.334 113 L HA 0.349 4.690 4.340 0.001 0.000 0.277 113 L C 0.625 177.459 176.870 -0.060 0.000 1.075 113 L CA -0.731 54.078 54.840 -0.051 0.000 0.804 113 L CB 0.540 42.584 42.059 -0.025 0.000 1.174 113 L HN 0.548 nan 8.230 nan 0.000 0.438 114 D N 1.866 122.259 120.400 -0.013 0.000 2.348 114 D HA -0.000 4.640 4.640 0.001 0.000 0.253 114 D C 0.771 177.079 176.300 0.015 0.000 1.161 114 D CA -0.300 53.699 54.000 -0.001 0.000 0.876 114 D CB 1.558 42.365 40.800 0.012 0.000 1.160 114 D HN 0.392 nan 8.370 nan 0.000 0.459 115 L N 4.582 125.813 121.223 0.013 0.000 2.129 115 L HA -0.209 4.131 4.340 0.001 0.000 0.212 115 L C 2.424 179.343 176.870 0.082 0.000 1.087 115 L CA 2.435 57.306 54.840 0.051 0.000 0.757 115 L CB -1.042 41.066 42.059 0.081 0.000 0.896 115 L HN 0.677 nan 8.230 nan 0.000 0.434 116 T N -4.075 110.515 114.554 0.061 0.000 2.977 116 T HA -0.138 4.213 4.350 0.001 0.000 0.271 116 T C 1.496 176.221 174.700 0.041 0.000 1.105 116 T CA 1.101 63.234 62.100 0.055 0.000 1.116 116 T CB -0.255 68.638 68.868 0.042 0.000 0.878 116 T HN 0.442 nan 8.240 nan 0.000 0.509 117 Q N -0.648 119.180 119.800 0.046 0.000 2.217 117 Q HA 0.261 4.602 4.340 0.001 0.000 0.217 117 Q C -0.802 175.216 176.000 0.029 0.000 0.844 117 Q CA -0.168 55.652 55.803 0.029 0.000 0.957 117 Q CB 0.409 29.165 28.738 0.029 0.000 1.127 117 Q HN 0.717 nan 8.270 nan 0.000 0.503 118 Y N 0.999 121.227 120.300 -0.121 0.000 2.385 118 Y HA 0.250 4.800 4.550 0.000 0.000 0.341 118 Y C -0.712 175.036 175.900 -0.254 0.000 0.965 118 Y CA -1.379 56.586 58.100 -0.225 0.000 1.180 118 Y CB 0.808 39.057 38.460 -0.353 0.000 1.139 118 Y HN 0.024 nan 8.280 nan 0.000 0.502 119 C N 8.544 127.428 119.300 -0.693 0.000 2.303 119 C HA 0.450 4.910 4.460 0.001 0.000 0.341 119 C C -0.261 174.285 174.990 -0.740 0.000 1.244 119 C CA -0.947 57.771 59.018 -0.500 0.000 1.765 119 C CB -2.073 25.491 27.740 -0.293 0.000 2.379 119 C HN 0.763 nan 8.230 nan 0.000 0.530 120 F N 7.189 126.935 119.950 -0.339 0.000 2.529 120 F HA 0.293 4.820 4.527 0.001 0.000 0.365 120 F C -1.304 174.448 175.800 -0.081 0.000 1.102 120 F CA -1.204 56.735 58.000 -0.101 0.000 1.271 120 F CB 0.284 39.410 39.000 0.210 0.000 1.120 120 F HN 0.495 nan 8.300 nan 0.000 0.579 121 P HA 0.033 nan 4.420 nan 0.000 0.269 121 P C 0.312 177.751 177.300 0.232 0.000 1.215 121 P CA 0.016 63.201 63.100 0.141 0.000 0.780 121 P CB 0.643 32.425 31.700 0.137 0.000 0.898 122 E N 1.069 121.342 120.200 0.122 0.000 2.070 122 E HA -0.186 4.165 4.350 0.001 0.000 0.197 122 E C 0.172 176.888 176.600 0.193 0.000 1.004 122 E CA 1.373 57.858 56.400 0.141 0.000 0.805 122 E CB -0.106 29.630 29.700 0.060 0.000 0.744 122 E HN 0.411 nan 8.360 nan 0.000 0.451 123 K N 1.469 121.878 120.400 0.016 0.000 2.184 123 K HA 0.263 4.583 4.320 0.001 0.000 0.259 123 K C -1.025 175.606 176.600 0.052 0.000 1.119 123 K CA -0.163 55.989 56.287 -0.225 0.000 0.991 123 K CB 1.353 33.426 32.500 -0.712 0.000 1.522 123 K HN -0.095 nan 8.250 nan 0.000 0.405 124 S N 2.435 118.288 115.700 0.256 0.000 2.501 124 S HA 0.464 4.934 4.470 0.001 0.000 0.301 124 S C -0.888 173.875 174.600 0.272 0.000 1.096 124 S CA -0.775 57.605 58.200 0.300 0.000 1.063 124 S CB 1.254 64.625 63.200 0.285 0.000 1.042 124 S HN 0.477 nan 8.310 nan 0.000 0.494 125 L N 4.430 125.792 121.223 0.231 0.000 2.356 125 L HA 0.621 4.962 4.340 0.001 0.000 0.277 125 L C -1.714 175.200 176.870 0.075 0.000 0.996 125 L CA -0.739 54.143 54.840 0.069 0.000 0.822 125 L CB 0.756 42.800 42.059 -0.025 0.000 1.256 125 L HN 0.565 nan 8.230 nan 0.000 0.413 126 L N 5.820 127.066 121.223 0.038 0.000 2.272 126 L HA 0.425 4.765 4.340 0.001 0.000 0.289 126 L C -0.739 176.158 176.870 0.044 0.000 1.032 126 L CA -0.654 54.219 54.840 0.055 0.000 0.810 126 L CB 1.689 43.772 42.059 0.040 0.000 1.205 126 L HN 0.508 nan 8.230 nan 0.000 0.422 127 L N 5.262 126.512 121.223 0.046 0.000 2.262 127 L HA 0.481 4.821 4.340 0.001 0.000 0.288 127 L C -0.515 176.376 176.870 0.035 0.000 1.035 127 L CA 0.045 54.910 54.840 0.041 0.000 0.820 127 L CB 0.970 43.054 42.059 0.041 0.000 1.204 127 L HN 0.432 nan 8.230 nan 0.000 0.424 128 L N 4.258 125.503 121.223 0.036 0.000 2.399 128 L HA 0.632 4.972 4.340 0.001 0.000 0.266 128 L C 1.001 177.889 176.870 0.030 0.000 1.114 128 L CA -0.343 54.519 54.840 0.037 0.000 0.804 128 L CB 1.151 43.237 42.059 0.046 0.000 1.146 128 L HN 0.744 nan 8.230 nan 0.000 0.451 129 G N 0.519 109.336 108.800 0.028 0.000 2.477 129 G HA2 0.097 4.057 3.960 0.001 0.000 0.304 129 G HA3 0.097 4.057 3.960 0.001 0.000 0.304 129 G C -0.541 174.373 174.900 0.024 0.000 1.175 129 G CA -0.573 44.541 45.100 0.023 0.000 0.907 129 G HN 0.677 nan 8.290 nan 0.000 0.509 130 N N -0.054 118.658 118.700 0.020 0.000 2.479 130 N HA -0.023 4.717 4.740 0.001 0.000 0.257 130 N C 1.017 176.540 175.510 0.022 0.000 1.232 130 N CA -0.069 52.992 53.050 0.020 0.000 0.920 130 N CB 1.051 39.547 38.487 0.015 0.000 1.105 130 N HN 0.490 nan 8.380 nan 0.000 0.444 131 E N 2.668 122.883 120.200 0.024 0.000 2.097 131 E HA -0.188 4.163 4.350 0.001 0.000 0.196 131 E C 1.662 178.274 176.600 0.020 0.000 1.000 131 E CA 1.851 58.266 56.400 0.025 0.000 0.804 131 E CB 0.125 29.842 29.700 0.027 0.000 0.740 131 E HN 0.609 nan 8.360 nan 0.000 0.454 132 R N -0.158 120.352 120.500 0.017 0.000 2.075 132 R HA 0.087 4.427 4.340 0.001 0.000 0.220 132 R C 1.616 177.923 176.300 0.012 0.000 1.118 132 R CA 0.864 56.972 56.100 0.014 0.000 0.986 132 R CB 0.212 30.519 30.300 0.012 0.000 0.884 132 R HN 0.039 nan 8.270 nan 0.000 0.439 133 E N 0.076 120.283 120.200 0.012 0.000 2.476 133 E HA 0.162 4.512 4.350 0.001 0.000 0.199 133 E C 0.951 177.557 176.600 0.011 0.000 1.021 133 E CA 0.540 56.946 56.400 0.010 0.000 0.907 133 E CB 0.817 30.522 29.700 0.009 0.000 0.974 133 E HN 0.382 nan 8.360 nan 0.000 0.489 134 G N 2.201 111.009 108.800 0.013 0.000 2.575 134 G HA2 -0.318 3.643 3.960 0.001 0.000 0.267 134 G HA3 -0.318 3.643 3.960 0.001 0.000 0.267 134 G C -0.003 174.904 174.900 0.013 0.000 1.264 134 G CA -0.078 45.030 45.100 0.013 0.000 0.935 134 G HN 0.204 nan 8.290 nan 0.000 0.568 135 I N 3.508 124.084 120.570 0.011 0.000 2.325 135 I HA 0.323 4.494 4.170 0.001 0.000 0.291 135 I C -1.403 174.720 176.117 0.009 0.000 1.019 135 I CA -1.703 59.604 61.300 0.011 0.000 1.302 135 I CB 1.528 39.535 38.000 0.011 0.000 1.401 135 I HN 0.371 nan 8.210 nan 0.000 0.485 136 P HA 0.128 nan 4.420 nan 0.000 0.274 136 P C 0.384 177.689 177.300 0.008 0.000 1.237 136 P CA -0.358 62.747 63.100 0.009 0.000 0.793 136 P CB 1.199 32.905 31.700 0.009 0.000 0.977 137 A N 2.805 125.629 122.820 0.007 0.000 1.940 137 A HA -0.228 4.093 4.320 0.001 0.000 0.219 137 A C 1.917 179.505 177.584 0.008 0.000 1.176 137 A CA 1.889 53.929 52.037 0.006 0.000 0.631 137 A CB -1.337 17.666 19.000 0.005 0.000 0.814 137 A HN 0.770 nan 8.150 nan 0.000 0.446 138 N N 0.422 119.127 118.700 0.009 0.000 2.223 138 N HA -0.123 4.618 4.740 0.001 0.000 0.185 138 N C 1.609 177.126 175.510 0.013 0.000 1.016 138 N CA 1.663 54.719 53.050 0.010 0.000 0.863 138 N CB -0.529 37.964 38.487 0.010 0.000 0.983 138 N HN 0.515 nan 8.380 nan 0.000 0.429 139 L N 0.307 121.538 121.223 0.014 0.000 2.162 139 L HA 0.064 4.404 4.340 0.001 0.000 0.205 139 L C 2.441 179.320 176.870 0.015 0.000 1.086 139 L CA 0.234 55.085 54.840 0.017 0.000 0.778 139 L CB -0.224 41.847 42.059 0.020 0.000 0.928 139 L HN 0.001 nan 8.230 nan 0.000 0.446 140 I N 0.179 120.756 120.570 0.011 0.000 2.248 140 I HA -0.352 3.819 4.170 0.001 0.000 0.248 140 I C 2.438 178.560 176.117 0.008 0.000 1.107 140 I CA 1.703 63.007 61.300 0.007 0.000 1.373 140 I CB -0.971 37.032 38.000 0.004 0.000 1.055 140 I HN 0.465 nan 8.210 nan 0.000 0.418 141 Q N -0.028 119.777 119.800 0.009 0.000 2.226 141 Q HA -0.198 4.143 4.340 0.001 0.000 0.204 141 Q C 1.942 177.949 176.000 0.011 0.000 0.975 141 Q CA 0.999 56.808 55.803 0.009 0.000 0.866 141 Q CB -0.026 28.717 28.738 0.009 0.000 0.915 141 Q HN 0.568 nan 8.270 nan 0.000 0.440 142 Q N -0.142 119.666 119.800 0.014 0.000 2.424 142 Q HA 0.108 4.449 4.340 0.001 0.000 0.204 142 Q C 0.438 176.449 176.000 0.019 0.000 0.933 142 Q CA 0.296 56.109 55.803 0.017 0.000 0.929 142 Q CB 0.326 29.077 28.738 0.020 0.000 1.037 142 Q HN 0.384 nan 8.270 nan 0.000 0.511 143 L N 1.350 122.583 121.223 0.017 0.000 2.436 143 L HA 0.054 4.395 4.340 0.001 0.000 0.265 143 L C 1.191 178.073 176.870 0.020 0.000 1.168 143 L CA -0.328 54.523 54.840 0.018 0.000 0.815 143 L CB 0.436 42.501 42.059 0.009 0.000 1.109 143 L HN -0.086 nan 8.230 nan 0.000 0.462 144 D N 0.443 120.860 120.400 0.029 0.000 2.194 144 D HA 0.039 4.679 4.640 0.001 0.000 0.204 144 D C 0.142 176.458 176.300 0.027 0.000 0.964 144 D CA 1.052 55.073 54.000 0.035 0.000 0.846 144 D CB 0.768 41.602 40.800 0.057 0.000 0.962 144 D HN 0.190 nan 8.370 nan 0.000 0.490 145 V N -0.592 119.326 119.914 0.007 0.000 3.236 145 V HA 0.288 4.408 4.120 0.001 0.000 0.287 145 V C -1.809 174.241 176.094 -0.073 0.000 1.491 145 V CA -0.838 61.444 62.300 -0.030 0.000 1.037 145 V CB 2.148 33.955 31.823 -0.027 0.000 1.160 145 V HN 0.036 nan 8.190 nan 0.000 0.453 146 C N 3.823 123.065 119.300 -0.098 0.000 2.417 146 C HA 0.854 5.314 4.460 0.001 0.000 0.324 146 C C -0.247 174.631 174.990 -0.187 0.000 1.240 146 C CA -0.573 58.379 59.018 -0.111 0.000 1.632 146 C CB 1.290 28.993 27.740 -0.062 0.000 2.241 146 C HN 0.720 nan 8.230 nan 0.000 0.499 147 V N 3.007 122.791 119.914 -0.217 0.000 2.495 147 V HA 0.527 4.647 4.120 0.001 0.000 0.298 147 V C -0.269 175.752 176.094 -0.121 0.000 1.031 147 V CA -0.421 61.719 62.300 -0.265 0.000 0.871 147 V CB 1.737 33.273 31.823 -0.478 0.000 0.988 147 V HN 0.902 nan 8.190 nan 0.000 0.432 148 E N 3.818 123.967 120.200 -0.085 0.000 2.199 148 E HA 0.594 4.944 4.350 0.001 0.000 0.269 148 E C -1.265 175.328 176.600 -0.010 0.000 0.899 148 E CA -0.780 55.599 56.400 -0.034 0.000 0.772 148 E CB 1.785 31.468 29.700 -0.028 0.000 1.155 148 E HN 0.636 nan 8.360 nan 0.000 0.408 149 I N 6.117 126.693 120.570 0.010 0.000 2.352 149 I HA 0.249 4.419 4.170 0.001 0.000 0.290 149 I C -1.861 174.268 176.117 0.020 0.000 1.036 149 I CA -1.935 59.381 61.300 0.027 0.000 1.336 149 I CB 0.899 38.922 38.000 0.038 0.000 1.407 149 I HN 0.406 nan 8.210 nan 0.000 0.497 150 P HA 0.175 nan 4.420 nan 0.000 0.275 150 P C -1.294 176.017 177.300 0.018 0.000 1.227 150 P CA -0.387 62.723 63.100 0.017 0.000 0.781 150 P CB 0.876 32.588 31.700 0.019 0.000 0.906 151 Q N 1.096 120.904 119.800 0.013 0.000 2.387 151 Q HA 0.313 4.653 4.340 0.001 0.000 0.273 151 Q C 0.471 176.477 176.000 0.010 0.000 1.089 151 Q CA -0.613 55.198 55.803 0.012 0.000 0.824 151 Q CB 2.460 31.203 28.738 0.010 0.000 1.367 151 Q HN 0.412 nan 8.270 nan 0.000 0.443 152 Q N -0.158 119.648 119.800 0.009 0.000 2.322 152 Q HA 0.199 4.540 4.340 0.001 0.000 0.250 152 Q C 0.649 176.653 176.000 0.006 0.000 0.853 152 Q CA 0.163 55.971 55.803 0.008 0.000 0.951 152 Q CB 1.040 29.784 28.738 0.009 0.000 1.114 152 Q HN 0.740 nan 8.270 nan 0.000 0.523 153 G N 0.339 109.142 108.800 0.006 0.000 2.510 153 G HA2 0.185 4.146 3.960 0.001 0.000 0.280 153 G HA3 0.185 4.146 3.960 0.001 0.000 0.280 153 G C 0.354 175.256 174.900 0.005 0.000 1.386 153 G CA -0.430 44.673 45.100 0.005 0.000 1.047 153 G HN 0.030 nan 8.290 nan 0.000 0.527 154 I N -0.194 120.378 120.570 0.004 0.000 3.462 154 I HA 0.221 4.392 4.170 0.001 0.000 0.290 154 I C 0.921 177.040 176.117 0.004 0.000 1.236 154 I CA -0.169 61.133 61.300 0.004 0.000 1.418 154 I CB -0.327 37.675 38.000 0.003 0.000 1.102 154 I HN 0.107 nan 8.210 nan 0.000 0.441 155 I N 1.257 121.830 120.570 0.004 0.000 2.710 155 I HA -0.094 4.076 4.170 0.001 0.000 0.286 155 I C 1.957 178.077 176.117 0.006 0.000 1.181 155 I CA 0.552 61.854 61.300 0.005 0.000 1.430 155 I CB 0.233 38.236 38.000 0.004 0.000 1.367 155 I HN 0.216 nan 8.210 nan 0.000 0.577 156 R N 3.915 124.419 120.500 0.006 0.000 2.096 156 R HA -0.089 4.252 4.340 0.001 0.000 0.235 156 R C 0.310 176.615 176.300 0.007 0.000 1.127 156 R CA 1.331 57.435 56.100 0.006 0.000 0.968 156 R CB 0.334 30.638 30.300 0.007 0.000 0.861 156 R HN 0.879 nan 8.270 nan 0.000 0.440 157 S N -1.987 113.717 115.700 0.008 0.000 2.615 157 S HA 0.365 4.836 4.470 0.001 0.000 0.269 157 S C -0.722 173.884 174.600 0.010 0.000 1.161 157 S CA -1.199 57.007 58.200 0.010 0.000 0.817 157 S CB 1.267 64.474 63.200 0.011 0.000 1.131 157 S HN 0.051 nan 8.310 nan 0.000 0.467 158 L N 2.121 123.350 121.223 0.011 0.000 2.439 158 L HA 0.455 4.795 4.340 0.001 0.000 0.259 158 L C 1.154 178.031 176.870 0.013 0.000 1.129 158 L CA -0.879 53.966 54.840 0.008 0.000 0.803 158 L CB 0.469 42.532 42.059 0.007 0.000 1.161 158 L HN 0.830 nan 8.230 nan 0.000 0.462 159 N N 0.309 119.014 118.700 0.009 0.000 2.441 159 N HA -0.070 4.671 4.740 0.001 0.000 0.251 159 N C 0.731 176.261 175.510 0.034 0.000 1.242 159 N CA 0.065 53.128 53.050 0.021 0.000 0.898 159 N CB 1.451 39.948 38.487 0.016 0.000 1.100 159 N HN 0.486 nan 8.380 nan 0.000 0.443 160 V N 4.129 124.077 119.914 0.057 0.000 2.427 160 V HA -0.176 3.944 4.120 0.001 0.000 0.248 160 V C 2.287 178.451 176.094 0.116 0.000 1.051 160 V CA 2.130 64.472 62.300 0.071 0.000 1.048 160 V CB -0.981 30.881 31.823 0.065 0.000 0.666 160 V HN 0.855 nan 8.190 nan 0.000 0.456 161 H N -0.887 118.196 119.070 0.022 0.000 2.321 161 H HA -0.119 4.437 4.556 0.001 0.000 0.300 161 H C 2.209 177.557 175.328 0.033 0.000 1.087 161 H CA 1.973 58.035 56.048 0.023 0.000 1.319 161 H CB 0.159 29.926 29.762 0.008 0.000 1.379 161 H HN 0.351 nan 8.280 nan 0.000 0.501 162 V N 0.732 120.546 119.914 -0.166 0.000 2.332 162 V HA -0.262 3.858 4.120 0.001 0.000 0.248 162 V C 2.685 178.749 176.094 -0.050 0.000 1.055 162 V CA 1.840 64.021 62.300 -0.197 0.000 1.038 162 V CB -0.653 31.093 31.823 -0.130 0.000 0.651 162 V HN 0.440 nan 8.190 nan 0.000 0.450 163 S N 0.656 116.360 115.700 0.006 0.000 2.359 163 S HA -0.184 4.287 4.470 0.001 0.000 0.224 163 S C 2.103 176.742 174.600 0.066 0.000 1.035 163 S CA 1.596 59.820 58.200 0.039 0.000 1.018 163 S CB -0.891 62.335 63.200 0.043 0.000 0.876 163 S HN 0.703 nan 8.310 nan 0.000 0.448 164 G N 1.341 110.193 108.800 0.088 0.000 2.421 164 G HA2 -0.078 3.882 3.960 0.001 0.000 0.216 164 G HA3 -0.078 3.882 3.960 0.001 0.000 0.216 164 G C 1.597 176.568 174.900 0.118 0.000 1.171 164 G CA 0.986 46.152 45.100 0.109 0.000 0.775 164 G HN 0.590 nan 8.290 nan 0.000 0.543 165 A N 0.660 123.557 122.820 0.128 0.000 1.917 165 A HA -0.020 4.300 4.320 0.001 0.000 0.219 165 A C 2.461 180.118 177.584 0.121 0.000 1.182 165 A CA 1.532 53.651 52.037 0.138 0.000 0.633 165 A CB -0.475 18.557 19.000 0.053 0.000 0.819 165 A HN 0.373 nan 8.150 nan 0.000 0.448 166 L N -1.449 119.834 121.223 0.101 0.000 2.046 166 L HA -0.176 4.165 4.340 0.001 0.000 0.208 166 L C 2.498 179.465 176.870 0.161 0.000 1.077 166 L CA 0.946 55.877 54.840 0.151 0.000 0.747 166 L CB -0.490 41.639 42.059 0.117 0.000 0.896 166 L HN 0.314 nan 8.230 nan 0.000 0.432 167 L N -0.573 120.725 121.223 0.125 0.000 2.109 167 L HA -0.156 4.185 4.340 0.001 0.000 0.207 167 L C 2.293 179.123 176.870 -0.067 0.000 1.086 167 L CA 1.492 56.409 54.840 0.128 0.000 0.760 167 L CB -0.361 41.814 42.059 0.193 0.000 0.910 167 L HN 0.109 nan 8.230 nan 0.000 0.437 168 I N -1.553 118.986 120.570 -0.051 0.000 2.226 168 I HA -0.350 3.821 4.170 0.001 0.000 0.245 168 I C 2.373 178.328 176.117 -0.270 0.000 1.100 168 I CA 1.499 62.717 61.300 -0.135 0.000 1.374 168 I CB -0.495 37.502 38.000 -0.005 0.000 1.057 168 I HN 0.523 nan 8.210 nan 0.000 0.413 169 W N 2.277 123.302 121.300 -0.459 0.000 2.355 169 W HA -0.264 4.397 4.660 0.002 0.000 0.309 169 W C 2.284 178.620 176.519 -0.305 0.000 1.206 169 W CA 1.853 58.836 57.345 -0.602 0.000 1.284 169 W CB -0.171 29.025 29.460 -0.440 0.000 1.145 169 W HN 0.129 nan 8.180 nan 0.000 0.502 170 E N 0.257 120.178 120.200 -0.465 0.000 2.077 170 E HA -0.291 4.059 4.350 0.001 0.000 0.193 170 E C 2.076 178.421 176.600 -0.425 0.000 0.989 170 E CA 1.991 58.136 56.400 -0.425 0.000 0.800 170 E CB -1.426 28.315 29.700 0.069 0.000 0.746 170 E HN 0.431 nan 8.360 nan 0.000 0.452 171 Y N 0.577 120.437 120.300 -0.733 0.000 2.128 171 Y HA -0.246 4.304 4.550 0.000 0.000 0.284 171 Y C 2.242 177.820 175.900 -0.537 0.000 1.154 171 Y CA 2.492 60.075 58.100 -0.862 0.000 1.149 171 Y CB -0.657 37.166 38.460 -1.061 0.000 0.976 171 Y HN 0.044 nan 8.280 nan 0.000 0.505 172 T N 1.014 115.323 114.554 -0.408 0.000 2.708 172 T HA -0.221 4.129 4.350 0.001 0.000 0.266 172 T C 1.941 176.294 174.700 -0.578 0.000 1.037 172 T CA 1.681 63.537 62.100 -0.407 0.000 1.146 172 T CB -0.379 68.308 68.868 -0.301 0.000 0.865 172 T HN 0.339 nan 8.240 nan 0.000 0.435 173 R N 0.865 120.815 120.500 -0.916 0.000 2.096 173 R HA -0.156 4.184 4.340 0.001 0.000 0.240 173 R C 2.508 178.519 176.300 -0.480 0.000 1.139 173 R CA 1.737 57.324 56.100 -0.855 0.000 0.952 173 R CB -0.204 29.385 30.300 -1.185 0.000 0.854 173 R HN 0.507 nan 8.270 nan 0.000 0.436 174 Q N -0.579 118.952 119.800 -0.448 0.000 2.124 174 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 174 Q C 2.267 178.065 176.000 -0.337 0.000 0.977 174 Q CA 1.225 56.844 55.803 -0.308 0.000 0.850 174 Q CB 0.053 28.657 28.738 -0.223 0.000 0.901 174 Q HN 0.390 nan 8.270 nan 0.000 0.429 175 Q N 0.453 119.951 119.800 -0.502 0.000 2.079 175 Q HA -0.081 4.259 4.340 0.001 0.000 0.200 175 Q C 2.258 178.013 176.000 -0.408 0.000 0.974 175 Q CA 0.998 56.469 55.803 -0.552 0.000 0.840 175 Q CB -0.227 28.071 28.738 -0.734 0.000 0.898 175 Q HN 0.419 nan 8.270 nan 0.000 0.430 176 L N 0.180 121.224 121.223 -0.299 0.000 2.042 176 L HA -0.205 4.135 4.340 0.001 0.000 0.210 176 L C 2.221 179.040 176.870 -0.085 0.000 1.076 176 L CA 0.758 55.506 54.840 -0.154 0.000 0.749 176 L CB -0.453 41.539 42.059 -0.113 0.000 0.893 176 L HN 0.216 nan 8.230 nan 0.000 0.432 177 L N -0.503 120.652 121.223 -0.112 0.000 2.156 177 L HA -0.121 4.219 4.340 0.001 0.000 0.208 177 L C 2.938 179.797 176.870 -0.018 0.000 1.095 177 L CA 2.119 56.923 54.840 -0.059 0.000 0.770 177 L CB -1.792 40.221 42.059 -0.077 0.000 0.914 177 L HN 0.343 nan 8.230 nan 0.000 0.439 178 S N -1.948 113.746 115.700 -0.009 0.000 2.461 178 S HA -0.075 4.396 4.470 0.001 0.000 0.228 178 S C 0.921 175.673 174.600 0.252 0.000 1.005 178 S CA 0.700 58.957 58.200 0.096 0.000 0.942 178 S CB -0.260 62.997 63.200 0.094 0.000 0.776 178 S HN 0.343 nan 8.310 nan 0.000 0.514 179 H N 0.000 119.029 119.070 -0.068 0.000 2.539 179 H HA 0.000 4.556 4.556 0.000 0.000 0.296 179 H CA 0.000 56.020 56.048 -0.048 0.000 1.023 179 H CB 0.000 29.734 29.762 -0.047 0.000 1.292 179 H HN 0.000 nan 8.280 nan 0.000 0.496