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 2anu_1_E DATA FIRST_RESID 5 DATA SEQUENCE TEWLLCDFHV HTNXSDGHLP LGEVVDLFGK HGVDVVSITD HIVDRRTLEQ DATA SEQUENCE RKRNGEPLGA ITEDKFQDYL KRLWREQKRA WEEYGXILIP GVEITNNTDL DATA SEQUENCE YHIVAVDVKE YVDPSLPVEE IVEKLKEQNA LVIAAHPDRK XXXXXHLSWY DATA SEQUENCE LWANXERFKD TFDAWEIANR DDLFNSVGVK KYRYVANSDF HELWHVYSWK DATA SEQUENCE TLVKSEKNIE AIKEAIRKNT DVAIYLXR 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.668 174.700 -0.054 0.000 1.109 5 T CA 0.000 62.057 62.100 -0.072 0.000 1.349 5 T CB 0.000 68.785 68.868 -0.138 0.000 0.612 6 E N 1.799 121.978 120.200 -0.035 0.000 2.281 6 E HA 0.674 5.024 4.350 -0.001 0.000 0.257 6 E C -1.140 175.445 176.600 -0.025 0.000 0.971 6 E CA -1.399 55.022 56.400 0.034 0.000 0.839 6 E CB 1.415 31.167 29.700 0.087 0.000 1.238 6 E HN 0.605 nan 8.360 nan 0.000 0.412 7 W N 1.018 122.335 121.300 0.029 0.000 2.322 7 W HA 0.359 5.018 4.660 -0.001 0.000 0.307 7 W C -0.552 175.975 176.519 0.014 0.000 1.220 7 W CA -0.362 57.000 57.345 0.028 0.000 1.210 7 W CB 0.679 30.154 29.460 0.025 0.000 1.223 7 W HN 0.247 nan 8.180 nan 0.000 0.511 8 L N 4.915 126.256 121.223 0.196 0.000 2.329 8 L HA 0.466 4.805 4.340 -0.001 0.000 0.279 8 L C -0.477 176.458 176.870 0.109 0.000 1.014 8 L CA -1.387 53.525 54.840 0.119 0.000 0.814 8 L CB 1.186 43.293 42.059 0.081 0.000 1.257 8 L HN 0.161 nan 8.230 nan 0.000 0.424 9 L N 3.139 124.386 121.223 0.039 0.000 2.265 9 L HA 0.475 4.814 4.340 -0.001 0.000 0.288 9 L C -0.747 176.111 176.870 -0.021 0.000 1.058 9 L CA 0.216 55.053 54.840 -0.005 0.000 0.809 9 L CB 0.685 42.694 42.059 -0.083 0.000 1.179 9 L HN 0.636 nan 8.230 nan 0.000 0.429 10 C N 3.226 122.492 119.300 -0.057 0.000 2.634 10 C HA 0.639 5.098 4.460 -0.001 0.000 0.313 10 C C -0.720 174.086 174.990 -0.306 0.000 1.198 10 C CA -0.882 57.953 59.018 -0.304 0.000 1.605 10 C CB 1.818 29.199 27.740 -0.599 0.000 2.196 10 C HN 0.757 nan 8.230 nan 0.000 0.486 11 D N 0.373 120.524 120.400 -0.414 0.000 2.575 11 D HA 0.422 5.061 4.640 -0.001 0.000 0.250 11 D C -0.637 175.491 176.300 -0.287 0.000 1.279 11 D CA -0.367 53.521 54.000 -0.187 0.000 0.925 11 D CB 0.734 41.595 40.800 0.102 0.000 1.261 11 D HN 0.425 nan 8.370 nan 0.000 0.567 12 F N 1.578 121.595 119.950 0.111 0.000 2.645 12 F HA 0.209 4.736 4.527 -0.001 0.000 0.300 12 F C 0.841 176.693 175.800 0.087 0.000 1.115 12 F CA -0.123 57.917 58.000 0.067 0.000 1.355 12 F CB 0.133 39.178 39.000 0.076 0.000 1.026 12 F HN 0.434 nan 8.300 nan 0.000 0.536 13 H N 0.087 119.208 119.070 0.085 0.000 2.852 13 H HA 0.555 5.110 4.556 -0.001 0.000 0.274 13 H C -1.792 173.501 175.328 -0.060 0.000 1.321 13 H CA -0.347 55.715 56.048 0.023 0.000 1.582 13 H CB 0.674 30.524 29.762 0.146 0.000 1.699 13 H HN -0.144 nan 8.280 nan 0.000 0.546 14 V N 4.784 124.645 119.914 -0.088 0.000 2.686 14 V HA 0.291 4.410 4.120 -0.001 0.000 0.306 14 V C -0.495 175.407 176.094 -0.320 0.000 1.065 14 V CA -0.792 61.408 62.300 -0.166 0.000 0.894 14 V CB 1.894 33.468 31.823 -0.415 0.000 1.004 14 V HN 0.717 nan 8.190 nan 0.000 0.424 15 H N 2.078 121.155 119.070 0.012 0.000 2.569 15 H HA 0.741 5.296 4.556 -0.001 0.000 0.357 15 H C -0.122 175.241 175.328 0.057 0.000 1.153 15 H CA -0.296 55.701 56.048 -0.086 0.000 1.193 15 H CB 2.619 32.112 29.762 -0.448 0.000 1.602 15 H HN 0.778 nan 8.280 nan 0.000 0.523 16 T N -0.832 113.823 114.554 0.167 0.000 2.910 16 T HA 0.222 4.571 4.350 -0.001 0.000 0.287 16 T C 0.475 175.256 174.700 0.135 0.000 1.050 16 T CA -1.125 61.067 62.100 0.154 0.000 1.011 16 T CB 1.589 70.524 68.868 0.112 0.000 1.195 16 T HN 0.683 nan 8.240 nan 0.000 0.540 20 D N 2.255 122.793 120.400 0.229 0.000 2.479 20 D HA 0.304 4.943 4.640 -0.001 0.000 0.218 20 D C 0.846 177.303 176.300 0.262 0.000 1.177 20 D CA 0.470 54.588 54.000 0.196 0.000 0.830 20 D CB 0.003 40.900 40.800 0.162 0.000 1.014 20 D HN 0.715 nan 8.370 nan 0.000 0.503 21 G N 0.067 108.984 108.800 0.195 0.000 2.667 21 G HA2 0.030 3.989 3.960 -0.001 0.000 0.250 21 G HA3 0.030 3.989 3.960 -0.001 0.000 0.250 21 G C 0.286 175.288 174.900 0.169 0.000 1.212 21 G CA -0.273 44.931 45.100 0.173 0.000 0.874 21 G HN 0.294 nan 8.290 nan 0.000 0.561 22 H N -0.738 118.355 119.070 0.038 0.000 2.562 22 H HA 0.321 4.876 4.556 -0.001 0.000 0.267 22 H C 0.715 176.065 175.328 0.037 0.000 0.959 22 H CA 0.230 56.284 56.048 0.009 0.000 1.204 22 H CB 0.085 29.799 29.762 -0.081 0.000 1.430 22 H HN 0.159 nan 8.280 nan 0.000 0.545 23 L N 1.690 122.993 121.223 0.133 0.000 2.346 23 L HA 0.415 4.754 4.340 -0.001 0.000 0.274 23 L C -2.310 174.621 176.870 0.101 0.000 1.007 23 L CA -2.559 52.358 54.840 0.129 0.000 0.818 23 L CB 2.067 44.267 42.059 0.236 0.000 1.284 23 L HN 0.007 nan 8.230 nan 0.000 0.424 24 P HA -0.052 nan 4.420 nan 0.000 0.267 24 P C 0.557 177.895 177.300 0.064 0.000 1.200 24 P CA -0.259 62.873 63.100 0.054 0.000 0.772 24 P CB 0.644 32.369 31.700 0.041 0.000 0.855 25 L N 4.162 125.415 121.223 0.049 0.000 2.021 25 L HA -0.184 4.155 4.340 -0.001 0.000 0.215 25 L C 2.235 179.120 176.870 0.025 0.000 1.074 25 L CA 2.809 57.666 54.840 0.028 0.000 0.760 25 L CB -1.628 40.436 42.059 0.009 0.000 0.889 25 L HN 0.541 nan 8.230 nan 0.000 0.433 26 G N -1.500 107.321 108.800 0.035 0.000 2.442 26 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.219 26 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.219 26 G C 1.440 176.376 174.900 0.060 0.000 1.141 26 G CA 0.876 46.004 45.100 0.046 0.000 0.763 26 G HN 0.583 nan 8.290 nan 0.000 0.554 27 E N -0.104 120.134 120.200 0.064 0.000 2.122 27 E HA -0.004 4.345 4.350 -0.001 0.000 0.190 27 E C 2.738 179.383 176.600 0.074 0.000 0.977 27 E CA 0.483 56.928 56.400 0.076 0.000 0.820 27 E CB -0.053 29.699 29.700 0.087 0.000 0.770 27 E HN 0.280 nan 8.360 nan 0.000 0.462 28 V N 1.409 121.366 119.914 0.071 0.000 2.332 28 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 28 V C 2.381 178.482 176.094 0.010 0.000 1.055 28 V CA 1.415 63.730 62.300 0.025 0.000 1.038 28 V CB -0.439 31.371 31.823 -0.020 0.000 0.651 28 V HN 0.120 nan 8.190 nan 0.000 0.450 29 V N 0.114 120.022 119.914 -0.009 0.000 2.307 29 V HA -0.235 3.885 4.120 -0.001 0.000 0.245 29 V C 2.290 178.360 176.094 -0.039 0.000 1.045 29 V CA 2.155 64.447 62.300 -0.014 0.000 1.024 29 V CB -0.707 31.133 31.823 0.028 0.000 0.651 29 V HN 0.568 nan 8.190 nan 0.000 0.449 30 D N -0.147 120.259 120.400 0.010 0.000 2.149 30 D HA -0.163 4.476 4.640 -0.001 0.000 0.198 30 D C 1.985 178.179 176.300 -0.177 0.000 0.990 30 D CA 1.152 55.120 54.000 -0.053 0.000 0.839 30 D CB -0.172 40.688 40.800 0.101 0.000 0.948 30 D HN 0.335 nan 8.370 nan 0.000 0.460 31 L N -0.205 120.984 121.223 -0.057 0.000 2.005 31 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 31 L C 2.132 178.934 176.870 -0.113 0.000 1.072 31 L CA 1.447 56.259 54.840 -0.047 0.000 0.744 31 L CB -0.593 41.430 42.059 -0.060 0.000 0.895 31 L HN -0.131 nan 8.230 nan 0.000 0.433 32 F N -0.266 119.531 119.950 -0.255 0.000 2.146 32 F HA -0.045 4.482 4.527 -0.001 0.000 0.298 32 F C 2.432 178.062 175.800 -0.285 0.000 1.096 32 F CA 1.469 59.318 58.000 -0.252 0.000 1.275 32 F CB -1.273 37.555 39.000 -0.287 0.000 1.008 32 F HN 0.175 nan 8.300 nan 0.000 0.480 33 G N -0.393 108.192 108.800 -0.358 0.000 2.422 33 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.218 33 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.218 33 G C 1.697 176.185 174.900 -0.687 0.000 1.146 33 G CA 0.536 45.154 45.100 -0.804 0.000 0.769 33 G HN 0.254 nan 8.290 nan 0.000 0.547 34 K N -0.558 119.492 120.400 -0.582 0.000 2.296 34 K HA 0.010 4.329 4.320 -0.001 0.000 0.200 34 K C 1.605 178.032 176.600 -0.288 0.000 1.048 34 K CA 0.485 56.593 56.287 -0.299 0.000 0.966 34 K CB -0.021 32.349 32.500 -0.216 0.000 0.754 34 K HN 0.402 nan 8.250 nan 0.000 0.466 35 H N -0.706 118.242 119.070 -0.203 0.000 2.526 35 H HA 0.107 4.662 4.556 -0.001 0.000 0.274 35 H C 0.837 176.107 175.328 -0.097 0.000 0.999 35 H CA 0.567 56.526 56.048 -0.149 0.000 1.157 35 H CB 0.607 30.219 29.762 -0.249 0.000 1.407 35 H HN 0.385 nan 8.280 nan 0.000 0.568 36 G N 0.450 109.236 108.800 -0.023 0.000 2.147 36 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.244 36 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.244 36 G C 0.028 174.933 174.900 0.009 0.000 1.005 36 G CA 0.293 45.390 45.100 -0.004 0.000 0.713 36 G HN 0.245 nan 8.290 nan 0.000 0.515 37 V N 0.955 120.879 119.914 0.017 0.000 2.572 37 V HA 0.186 4.305 4.120 -0.001 0.000 0.291 37 V C 1.295 177.409 176.094 0.033 0.000 1.039 37 V CA 0.482 62.807 62.300 0.042 0.000 1.055 37 V CB 1.314 33.216 31.823 0.133 0.000 0.969 37 V HN 0.321 nan 8.190 nan 0.000 0.482 38 D N 2.811 123.227 120.400 0.026 0.000 2.240 38 D HA 0.056 4.695 4.640 -0.001 0.000 0.206 38 D C 0.178 176.507 176.300 0.049 0.000 0.963 38 D CA 1.086 55.115 54.000 0.048 0.000 0.863 38 D CB 0.786 41.618 40.800 0.054 0.000 0.973 38 D HN 0.376 nan 8.370 nan 0.000 0.501 39 V N 1.371 121.277 119.914 -0.014 0.000 2.569 39 V HA 0.337 4.456 4.120 -0.001 0.000 0.301 39 V C -0.558 175.433 176.094 -0.173 0.000 1.044 39 V CA -0.821 61.443 62.300 -0.061 0.000 0.874 39 V CB 2.822 34.597 31.823 -0.080 0.000 1.002 39 V HN -0.199 nan 8.190 nan 0.000 0.424 40 V N 3.794 123.620 119.914 -0.147 0.000 2.735 40 V HA 0.776 4.895 4.120 -0.001 0.000 0.310 40 V C -0.316 175.678 176.094 -0.167 0.000 1.061 40 V CA -0.033 62.118 62.300 -0.248 0.000 0.913 40 V CB 2.590 34.194 31.823 -0.364 0.000 1.005 40 V HN 0.903 nan 8.190 nan 0.000 0.428 41 S N 6.308 121.925 115.700 -0.139 0.000 2.454 41 S HA 0.653 5.123 4.470 -0.001 0.000 0.306 41 S C -0.694 173.835 174.600 -0.118 0.000 1.100 41 S CA -0.757 57.420 58.200 -0.038 0.000 1.087 41 S CB 0.844 64.124 63.200 0.133 0.000 1.019 41 S HN 0.587 nan 8.310 nan 0.000 0.480 42 I N 4.926 125.427 120.570 -0.116 0.000 2.325 42 I HA 0.237 4.406 4.170 -0.001 0.000 0.291 42 I C 0.710 176.808 176.117 -0.031 0.000 1.019 42 I CA -0.132 61.096 61.300 -0.121 0.000 1.302 42 I CB 0.695 38.622 38.000 -0.121 0.000 1.401 42 I HN 0.757 nan 8.210 nan 0.000 0.485 43 T N 0.821 115.310 114.554 -0.108 0.000 3.444 43 T HA 0.303 4.652 4.350 -0.001 0.000 0.265 43 T C 0.038 174.597 174.700 -0.236 0.000 1.537 43 T CA -0.843 61.186 62.100 -0.118 0.000 1.530 43 T CB 0.093 68.852 68.868 -0.180 0.000 0.958 43 T HN 0.331 nan 8.240 nan 0.000 0.684 44 D N 1.978 122.352 120.400 -0.044 0.000 2.361 44 D HA 0.084 4.723 4.640 -0.001 0.000 0.239 44 D C 0.392 176.641 176.300 -0.085 0.000 1.200 44 D CA 0.045 54.010 54.000 -0.059 0.000 0.915 44 D CB 0.586 41.330 40.800 -0.093 0.000 1.170 44 D HN 0.505 nan 8.370 nan 0.000 0.444 45 H N 0.676 119.800 119.070 0.090 0.000 2.646 45 H HA 0.280 4.835 4.556 -0.001 0.000 0.325 45 H C 0.202 175.519 175.328 -0.019 0.000 1.075 45 H CA -0.144 55.934 56.048 0.051 0.000 1.421 45 H CB 0.872 30.662 29.762 0.047 0.000 1.461 45 H HN 0.273 nan 8.280 nan 0.000 0.525 46 I N 0.670 121.294 120.570 0.091 0.000 2.493 46 I HA 0.552 4.721 4.170 -0.001 0.000 0.298 46 I C 0.097 176.225 176.117 0.019 0.000 0.998 46 I CA -1.103 60.228 61.300 0.051 0.000 1.137 46 I CB 1.815 39.789 38.000 -0.042 0.000 1.310 46 I HN 0.232 nan 8.210 nan 0.000 0.445 47 V N 1.695 121.621 119.914 0.020 0.000 3.046 47 V HA 0.532 4.651 4.120 -0.001 0.000 0.316 47 V C -0.334 175.749 176.094 -0.018 0.000 1.104 47 V CA -0.762 61.524 62.300 -0.024 0.000 1.006 47 V CB 1.767 33.566 31.823 -0.039 0.000 1.058 47 V HN 0.953 nan 8.190 nan 0.000 0.440 48 D N 1.551 121.922 120.400 -0.049 0.000 2.400 48 D HA 0.158 4.798 4.640 -0.001 0.000 0.238 48 D C 1.283 177.573 176.300 -0.017 0.000 1.157 48 D CA 0.337 54.314 54.000 -0.038 0.000 0.889 48 D CB 1.474 42.228 40.800 -0.076 0.000 1.199 48 D HN 0.923 nan 8.370 nan 0.000 0.436 49 R N 2.835 123.334 120.500 -0.002 0.000 2.103 49 R HA -0.226 4.113 4.340 -0.001 0.000 0.242 49 R C 2.399 178.691 176.300 -0.013 0.000 1.142 49 R CA 2.242 58.342 56.100 0.000 0.000 0.960 49 R CB -1.476 28.827 30.300 0.005 0.000 0.858 49 R HN 0.763 nan 8.270 nan 0.000 0.439 50 R N -0.299 120.187 120.500 -0.023 0.000 2.073 50 R HA -0.119 4.220 4.340 -0.001 0.000 0.234 50 R C 2.441 178.724 176.300 -0.029 0.000 1.134 50 R CA 2.270 58.353 56.100 -0.027 0.000 0.952 50 R CB -0.635 29.643 30.300 -0.035 0.000 0.850 50 R HN 0.508 nan 8.270 nan 0.000 0.433 51 T N 1.606 116.138 114.554 -0.036 0.000 2.684 51 T HA -0.176 4.174 4.350 -0.001 0.000 0.267 51 T C 1.730 176.413 174.700 -0.028 0.000 1.036 51 T CA 1.416 63.494 62.100 -0.036 0.000 1.148 51 T CB -0.253 68.588 68.868 -0.046 0.000 0.863 51 T HN 0.167 nan 8.240 nan 0.000 0.436 52 L N 0.756 121.966 121.223 -0.022 0.000 2.017 52 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 52 L C 2.508 179.371 176.870 -0.013 0.000 1.073 52 L CA 1.837 56.668 54.840 -0.014 0.000 0.745 52 L CB -0.308 41.748 42.059 -0.004 0.000 0.894 52 L HN 0.173 nan 8.230 nan 0.000 0.432 53 E N -1.200 118.992 120.200 -0.013 0.000 2.107 53 E HA -0.227 4.122 4.350 -0.001 0.000 0.191 53 E C 2.210 178.803 176.600 -0.012 0.000 0.982 53 E CA 0.963 57.356 56.400 -0.011 0.000 0.809 53 E CB 0.010 29.703 29.700 -0.011 0.000 0.756 53 E HN 0.535 nan 8.360 nan 0.000 0.459 54 Q N -0.090 119.701 119.800 -0.015 0.000 2.077 54 Q HA -0.209 4.131 4.340 -0.001 0.000 0.206 54 Q C 2.206 178.198 176.000 -0.013 0.000 0.989 54 Q CA 1.642 57.436 55.803 -0.015 0.000 0.853 54 Q CB -0.048 28.678 28.738 -0.020 0.000 0.907 54 Q HN 0.152 nan 8.270 nan 0.000 0.418 55 R N 0.328 120.820 120.500 -0.014 0.000 2.066 55 R HA -0.097 4.242 4.340 -0.001 0.000 0.232 55 R C 2.294 178.589 176.300 -0.007 0.000 1.131 55 R CA 1.218 57.311 56.100 -0.011 0.000 0.955 55 R CB -0.174 30.118 30.300 -0.014 0.000 0.851 55 R HN 0.091 nan 8.270 nan 0.000 0.432 56 K N 0.870 121.266 120.400 -0.007 0.000 2.063 56 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 56 K C 2.052 178.649 176.600 -0.005 0.000 1.048 56 K CA 1.555 57.839 56.287 -0.005 0.000 0.928 56 K CB 0.078 32.575 32.500 -0.006 0.000 0.713 56 K HN 0.070 nan 8.250 nan 0.000 0.442 57 R N -0.042 120.454 120.500 -0.006 0.000 2.119 57 R HA 0.055 4.395 4.340 -0.001 0.000 0.222 57 R C 1.492 177.790 176.300 -0.005 0.000 1.088 57 R CA 0.832 56.929 56.100 -0.005 0.000 0.984 57 R CB -0.012 30.284 30.300 -0.007 0.000 0.884 57 R HN 0.215 nan 8.270 nan 0.000 0.447 58 N N 0.190 118.887 118.700 -0.005 0.000 2.383 58 N HA 0.002 4.742 4.740 -0.001 0.000 0.192 58 N C 0.652 176.161 175.510 -0.002 0.000 1.141 58 N CA 0.905 53.953 53.050 -0.004 0.000 0.851 58 N CB 1.071 39.555 38.487 -0.005 0.000 0.976 58 N HN 0.387 nan 8.380 nan 0.000 0.465 59 G N 1.236 110.035 108.800 -0.001 0.000 2.175 59 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.265 59 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.265 59 G C -0.034 174.867 174.900 0.002 0.000 0.979 59 G CA 0.385 45.485 45.100 0.001 0.000 0.663 59 G HN 0.422 nan 8.290 nan 0.000 0.533 60 E N 1.248 121.448 120.200 0.000 0.000 2.349 60 E HA 0.467 4.816 4.350 -0.001 0.000 0.262 60 E C -1.814 174.786 176.600 0.001 0.000 1.088 60 E CA -1.540 54.860 56.400 0.001 0.000 0.899 60 E CB 0.850 30.549 29.700 -0.001 0.000 1.044 60 E HN 0.228 nan 8.360 nan 0.000 0.420 61 P HA -0.029 nan 4.420 nan 0.000 0.269 61 P C 0.226 177.526 177.300 0.000 0.000 1.209 61 P CA 0.238 63.342 63.100 0.006 0.000 0.776 61 P CB 0.716 32.424 31.700 0.012 0.000 0.876 62 L N 1.124 122.348 121.223 0.002 0.000 2.156 62 L HA 0.010 4.349 4.340 -0.001 0.000 0.208 62 L C 1.833 178.698 176.870 -0.008 0.000 1.095 62 L CA 1.139 55.978 54.840 -0.002 0.000 0.770 62 L CB -1.197 40.864 42.059 0.004 0.000 0.914 62 L HN 0.713 nan 8.230 nan 0.000 0.439 63 G N 0.575 109.377 108.800 0.004 0.000 2.341 63 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.292 63 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.292 63 G C 0.108 175.022 174.900 0.023 0.000 1.021 63 G CA 0.451 45.555 45.100 0.008 0.000 0.905 63 G HN 0.710 nan 8.290 nan 0.000 0.508 64 A N -1.409 121.435 122.820 0.040 0.000 2.608 64 A HA 0.738 5.058 4.320 -0.001 0.000 0.292 64 A C -0.495 177.107 177.584 0.031 0.000 1.066 64 A CA -0.669 51.404 52.037 0.059 0.000 0.676 64 A CB 0.899 19.925 19.000 0.043 0.000 1.277 64 A HN 0.829 nan 8.150 nan 0.000 0.413 65 I N 1.987 122.561 120.570 0.006 0.000 2.441 65 I HA 0.360 4.530 4.170 -0.001 0.000 0.287 65 I C 1.267 177.437 176.117 0.088 0.000 1.049 65 I CA 0.138 61.443 61.300 0.007 0.000 1.381 65 I CB 1.500 39.437 38.000 -0.105 0.000 1.409 65 I HN 0.723 nan 8.210 nan 0.000 0.523 66 T N 0.634 115.224 114.554 0.061 0.000 2.828 66 T HA 0.159 4.508 4.350 -0.001 0.000 0.290 66 T C 0.971 175.655 174.700 -0.027 0.000 1.019 66 T CA -0.584 61.530 62.100 0.023 0.000 1.031 66 T CB 1.171 70.035 68.868 -0.006 0.000 1.001 66 T HN 0.760 nan 8.240 nan 0.000 0.531 67 E N 0.685 120.740 120.200 -0.242 0.000 2.077 67 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 67 E C 1.765 178.211 176.600 -0.257 0.000 0.989 67 E CA 1.702 57.718 56.400 -0.640 0.000 0.800 67 E CB -0.330 28.831 29.700 -0.899 0.000 0.746 67 E HN 0.746 nan 8.360 nan 0.000 0.452 68 D N -0.184 120.135 120.400 -0.135 0.000 2.218 68 D HA -0.065 4.574 4.640 -0.001 0.000 0.204 68 D C 1.526 177.832 176.300 0.010 0.000 0.976 68 D CA 0.912 54.881 54.000 -0.051 0.000 0.853 68 D CB -0.031 40.746 40.800 -0.038 0.000 0.939 68 D HN 0.176 nan 8.370 nan 0.000 0.481 69 K N -1.046 119.377 120.400 0.038 0.000 2.372 69 K HA 0.175 4.494 4.320 -0.001 0.000 0.200 69 K C 1.175 177.848 176.600 0.122 0.000 1.022 69 K CA -0.320 56.004 56.287 0.063 0.000 1.125 69 K CB 0.085 32.614 32.500 0.047 0.000 0.855 69 K HN 0.266 nan 8.250 nan 0.000 0.524 70 F N 2.419 122.373 119.950 0.007 0.000 2.146 70 F HA -0.201 4.326 4.527 -0.001 0.000 0.298 70 F C 2.415 178.264 175.800 0.081 0.000 1.096 70 F CA 1.659 59.712 58.000 0.088 0.000 1.275 70 F CB 0.193 39.273 39.000 0.134 0.000 1.008 70 F HN 0.011 nan 8.300 nan 0.000 0.480 71 Q N 0.498 120.329 119.800 0.052 0.000 2.119 71 Q HA -0.159 4.180 4.340 -0.001 0.000 0.201 71 Q C 1.847 177.722 176.000 -0.208 0.000 0.972 71 Q CA 1.832 57.592 55.803 -0.072 0.000 0.847 71 Q CB -0.595 28.188 28.738 0.075 0.000 0.903 71 Q HN 0.323 nan 8.270 nan 0.000 0.433 72 D N -1.276 119.065 120.400 -0.099 0.000 2.144 72 D HA -0.168 4.471 4.640 -0.001 0.000 0.199 72 D C 1.559 177.763 176.300 -0.159 0.000 0.984 72 D CA 0.908 54.848 54.000 -0.099 0.000 0.834 72 D CB -0.263 40.524 40.800 -0.022 0.000 0.955 72 D HN 0.344 nan 8.370 nan 0.000 0.465 73 Y N 1.545 121.663 120.300 -0.303 0.000 2.114 73 Y HA -0.180 4.369 4.550 -0.001 0.000 0.284 73 Y C 2.186 177.756 175.900 -0.549 0.000 1.143 73 Y CA 1.391 59.275 58.100 -0.360 0.000 1.135 73 Y CB -0.590 37.668 38.460 -0.337 0.000 0.980 73 Y HN -0.103 nan 8.280 nan 0.000 0.499 74 L N 0.416 121.062 121.223 -0.962 0.000 2.013 74 L HA -0.306 4.033 4.340 -0.001 0.000 0.212 74 L C 2.614 178.480 176.870 -1.674 0.000 1.073 74 L CA 2.027 56.021 54.840 -1.410 0.000 0.753 74 L CB -0.680 40.553 42.059 -1.377 0.000 0.890 74 L HN 0.218 nan 8.230 nan 0.000 0.432 75 K N -0.323 119.348 120.400 -1.215 0.000 2.103 75 K HA -0.190 4.129 4.320 -0.001 0.000 0.207 75 K C 2.256 178.692 176.600 -0.273 0.000 1.048 75 K CA 1.305 57.297 56.287 -0.491 0.000 0.930 75 K CB -0.124 32.319 32.500 -0.095 0.000 0.716 75 K HN 0.300 nan 8.250 nan 0.000 0.444 76 R N 0.586 120.886 120.500 -0.332 0.000 2.081 76 R HA -0.088 4.252 4.340 -0.001 0.000 0.235 76 R C 2.360 178.514 176.300 -0.242 0.000 1.131 76 R CA 1.088 57.060 56.100 -0.214 0.000 0.960 76 R CB -0.324 29.867 30.300 -0.180 0.000 0.856 76 R HN 0.220 nan 8.270 nan 0.000 0.436 77 L N -0.935 120.017 121.223 -0.453 0.000 2.109 77 L HA -0.153 4.187 4.340 -0.001 0.000 0.207 77 L C 2.306 179.094 176.870 -0.137 0.000 1.086 77 L CA 0.863 55.478 54.840 -0.374 0.000 0.760 77 L CB -0.467 41.234 42.059 -0.596 0.000 0.910 77 L HN 0.305 nan 8.230 nan 0.000 0.437 78 W N 0.880 122.091 121.300 -0.149 0.000 2.388 78 W HA -0.081 4.578 4.660 -0.001 0.000 0.294 78 W C 2.713 179.194 176.519 -0.063 0.000 1.212 78 W CA 0.632 57.919 57.345 -0.097 0.000 1.271 78 W CB -0.794 28.613 29.460 -0.089 0.000 1.126 78 W HN 0.160 nan 8.180 nan 0.000 0.535 79 R N 0.076 120.679 120.500 0.171 0.000 2.075 79 R HA -0.127 4.212 4.340 -0.001 0.000 0.232 79 R C 1.896 178.235 176.300 0.065 0.000 1.126 79 R CA 1.141 57.298 56.100 0.095 0.000 0.963 79 R CB -0.403 29.934 30.300 0.062 0.000 0.858 79 R HN 0.031 nan 8.270 nan 0.000 0.435 80 E N 1.039 121.259 120.200 0.033 0.000 2.110 80 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 80 E C 1.967 178.608 176.600 0.068 0.000 0.988 80 E CA 1.016 57.436 56.400 0.033 0.000 0.804 80 E CB -0.073 29.621 29.700 -0.010 0.000 0.745 80 E HN 0.409 nan 8.360 nan 0.000 0.458 81 Q N 0.499 120.346 119.800 0.078 0.000 2.133 81 Q HA -0.240 4.100 4.340 -0.001 0.000 0.208 81 Q C 2.238 178.324 176.000 0.142 0.000 0.991 81 Q CA 1.881 57.749 55.803 0.108 0.000 0.867 81 Q CB -0.163 28.641 28.738 0.110 0.000 0.911 81 Q HN 0.143 nan 8.270 nan 0.000 0.417 82 K N 0.550 121.021 120.400 0.118 0.000 2.002 82 K HA -0.186 4.133 4.320 -0.001 0.000 0.209 82 K C 2.140 178.825 176.600 0.141 0.000 1.048 82 K CA 1.229 57.592 56.287 0.128 0.000 0.930 82 K CB -0.056 32.495 32.500 0.083 0.000 0.714 82 K HN 0.003 nan 8.250 nan 0.000 0.438 83 R N -0.092 120.465 120.500 0.095 0.000 2.075 83 R HA -0.055 4.284 4.340 -0.001 0.000 0.232 83 R C 2.205 178.546 176.300 0.069 0.000 1.126 83 R CA 1.197 57.331 56.100 0.056 0.000 0.963 83 R CB -0.257 30.071 30.300 0.045 0.000 0.858 83 R HN 0.293 nan 8.270 nan 0.000 0.435 84 A N 0.916 123.824 122.820 0.145 0.000 1.940 84 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 84 A C 1.948 179.653 177.584 0.202 0.000 1.176 84 A CA 1.359 53.530 52.037 0.224 0.000 0.631 84 A CB -1.043 18.072 19.000 0.192 0.000 0.814 84 A HN 0.732 nan 8.150 nan 0.000 0.446 85 W N 0.655 121.983 121.300 0.047 0.000 2.444 85 W HA -0.097 4.562 4.660 -0.001 0.000 0.308 85 W C 1.814 178.328 176.519 -0.008 0.000 1.183 85 W CA 1.632 58.994 57.345 0.028 0.000 1.340 85 W CB -0.300 29.169 29.460 0.015 0.000 1.138 85 W HN 0.525 nan 8.180 nan 0.000 0.510 86 E N 0.309 120.472 120.200 -0.061 0.000 2.085 86 E HA -0.256 4.093 4.350 -0.001 0.000 0.194 86 E C 1.960 178.368 176.600 -0.319 0.000 0.994 86 E CA 1.661 57.956 56.400 -0.174 0.000 0.801 86 E CB -0.277 29.402 29.700 -0.034 0.000 0.743 86 E HN 0.421 nan 8.360 nan 0.000 0.453 87 E N -0.954 119.022 120.200 -0.373 0.000 2.190 87 E HA -0.056 4.293 4.350 -0.001 0.000 0.191 87 E C 0.714 176.836 176.600 -0.796 0.000 0.978 87 E CA 0.564 56.584 56.400 -0.634 0.000 0.839 87 E CB 0.366 29.535 29.700 -0.886 0.000 0.787 87 E HN 0.277 nan 8.360 nan 0.000 0.473 88 Y N -0.812 119.368 120.300 -0.200 0.000 2.527 88 Y HA 0.305 4.854 4.550 -0.001 0.000 0.247 88 Y C 0.871 176.586 175.900 -0.309 0.000 1.138 88 Y CA 0.103 58.091 58.100 -0.188 0.000 1.228 88 Y CB 0.884 39.289 38.460 -0.091 0.000 1.252 88 Y HN -0.005 nan 8.280 nan 0.000 0.531 92 L N 7.864 129.144 121.223 0.095 0.000 2.322 92 L HA 0.708 5.047 4.340 -0.001 0.000 0.281 92 L C -1.045 175.848 176.870 0.037 0.000 1.014 92 L CA -0.101 54.760 54.840 0.035 0.000 0.815 92 L CB 1.432 43.510 42.059 0.030 0.000 1.247 92 L HN 0.373 nan 8.230 nan 0.000 0.421 93 I N 6.201 126.785 120.570 0.023 0.000 2.418 93 I HA 0.412 4.582 4.170 -0.001 0.000 0.287 93 I C -2.259 173.866 176.117 0.013 0.000 1.008 93 I CA -2.049 59.280 61.300 0.048 0.000 1.104 93 I CB 1.683 39.740 38.000 0.096 0.000 1.264 93 I HN 0.449 nan 8.210 nan 0.000 0.438 94 P HA 0.177 nan 4.420 nan 0.000 0.267 94 P C 0.007 177.308 177.300 0.001 0.000 1.205 94 P CA 0.145 63.198 63.100 -0.077 0.000 0.765 94 P CB 0.886 32.525 31.700 -0.102 0.000 0.828 95 G N 0.881 109.689 108.800 0.014 0.000 2.827 95 G HA2 0.657 4.616 3.960 -0.001 0.000 0.296 95 G HA3 0.657 4.616 3.960 -0.001 0.000 0.296 95 G C -1.726 173.282 174.900 0.181 0.000 1.362 95 G CA -0.655 44.496 45.100 0.085 0.000 0.809 95 G HN 0.532 nan 8.290 nan 0.000 0.522 96 V N -1.048 118.941 119.914 0.125 0.000 3.147 96 V HA 0.650 4.770 4.120 -0.001 0.000 0.299 96 V C -1.628 174.460 176.094 -0.010 0.000 1.302 96 V CA -0.755 61.616 62.300 0.119 0.000 1.015 96 V CB 2.161 34.120 31.823 0.228 0.000 1.086 96 V HN 0.871 nan 8.190 nan 0.000 0.437 97 E N 4.727 124.893 120.200 -0.057 0.000 2.073 97 E HA 0.463 4.812 4.350 -0.001 0.000 0.269 97 E C -0.799 175.792 176.600 -0.015 0.000 0.917 97 E CA -0.575 55.785 56.400 -0.066 0.000 0.757 97 E CB 1.046 30.694 29.700 -0.086 0.000 1.111 97 E HN 0.641 nan 8.360 nan 0.000 0.410 98 I N 4.409 124.966 120.570 -0.022 0.000 2.406 98 I HA 0.064 4.233 4.170 -0.001 0.000 0.293 98 I C -0.163 175.942 176.117 -0.020 0.000 1.101 98 I CA 0.317 61.596 61.300 -0.035 0.000 1.334 98 I CB 0.806 38.788 38.000 -0.029 0.000 1.421 98 I HN 0.371 nan 8.210 nan 0.000 0.513 99 T N 5.159 119.666 114.554 -0.080 0.000 2.977 99 T HA 0.180 4.529 4.350 -0.001 0.000 0.346 99 T C -0.050 174.539 174.700 -0.184 0.000 1.140 99 T CA -0.595 61.357 62.100 -0.245 0.000 1.040 99 T CB 0.161 68.927 68.868 -0.171 0.000 1.046 99 T HN 0.395 nan 8.240 nan 0.000 0.494 100 N N 3.003 121.591 118.700 -0.186 0.000 2.485 100 N HA 0.187 4.927 4.740 -0.001 0.000 0.243 100 N C 0.062 175.477 175.510 -0.158 0.000 0.987 100 N CA -0.421 52.449 53.050 -0.300 0.000 0.940 100 N CB 0.737 38.737 38.487 -0.811 0.000 1.122 100 N HN 0.263 nan 8.380 nan 0.000 0.509 101 N N 1.564 120.215 118.700 -0.081 0.000 2.280 101 N HA 0.048 4.787 4.740 -0.001 0.000 0.192 101 N C 0.854 176.293 175.510 -0.118 0.000 1.109 101 N CA 0.228 53.262 53.050 -0.026 0.000 0.855 101 N CB 0.572 39.069 38.487 0.018 0.000 0.974 101 N HN 0.465 nan 8.380 nan 0.000 0.482 102 T N 0.239 114.700 114.554 -0.155 0.000 2.814 102 T HA 0.002 4.351 4.350 -0.001 0.000 0.254 102 T C 0.806 175.400 174.700 -0.177 0.000 1.037 102 T CA 0.928 62.941 62.100 -0.145 0.000 1.143 102 T CB 0.103 68.898 68.868 -0.122 0.000 0.866 102 T HN 0.127 nan 8.240 nan 0.000 0.431 103 D N 0.417 120.668 120.400 -0.248 0.000 2.379 103 D HA 0.256 4.895 4.640 -0.001 0.000 0.208 103 D C 0.383 176.583 176.300 -0.166 0.000 1.065 103 D CA 0.052 53.920 54.000 -0.220 0.000 0.848 103 D CB 0.220 40.913 40.800 -0.177 0.000 0.949 103 D HN 0.249 nan 8.370 nan 0.000 0.509 104 L N 0.798 121.887 121.223 -0.224 0.000 3.385 104 L HA -0.253 4.086 4.340 -0.001 0.000 0.550 104 L C -1.398 175.686 176.870 0.356 0.000 1.326 104 L CA 0.069 54.836 54.840 -0.121 0.000 0.932 104 L CB -2.090 39.662 42.059 -0.512 0.000 1.684 104 L HN 0.204 nan 8.230 nan 0.000 0.848 105 Y N -2.232 118.324 120.300 0.427 0.000 2.373 105 Y HA 0.712 5.261 4.550 -0.001 0.000 0.336 105 Y C 0.085 176.315 175.900 0.550 0.000 0.979 105 Y CA -1.006 57.368 58.100 0.457 0.000 1.080 105 Y CB 0.928 39.571 38.460 0.306 0.000 1.190 105 Y HN 0.094 nan 8.280 nan 0.000 0.446 106 H N 4.859 124.149 119.070 0.368 0.000 2.511 106 H HA 0.620 5.175 4.556 -0.001 0.000 0.328 106 H C -1.010 174.388 175.328 0.116 0.000 1.044 106 H CA -0.924 55.261 56.048 0.229 0.000 1.212 106 H CB 2.118 32.002 29.762 0.203 0.000 1.428 106 H HN 0.630 nan 8.280 nan 0.000 0.483 107 I N 4.026 124.702 120.570 0.177 0.000 2.410 107 I HA 0.137 4.306 4.170 -0.001 0.000 0.286 107 I C -0.327 175.784 176.117 -0.010 0.000 1.009 107 I CA -0.848 60.488 61.300 0.060 0.000 1.111 107 I CB 2.065 40.142 38.000 0.128 0.000 1.262 107 I HN 0.265 nan 8.210 nan 0.000 0.443 108 V N 5.861 125.723 119.914 -0.087 0.000 2.406 108 V HA 0.512 4.632 4.120 -0.001 0.000 0.272 108 V C 0.500 176.552 176.094 -0.070 0.000 1.043 108 V CA -0.316 61.905 62.300 -0.131 0.000 0.915 108 V CB 1.299 32.969 31.823 -0.256 0.000 0.988 108 V HN 0.808 nan 8.190 nan 0.000 0.466 109 A N 5.652 128.449 122.820 -0.038 0.000 2.287 109 A HA 0.775 5.095 4.320 -0.001 0.000 0.317 109 A C -0.658 176.931 177.584 0.009 0.000 1.220 109 A CA -0.468 51.561 52.037 -0.013 0.000 0.835 109 A CB 1.208 20.211 19.000 0.005 0.000 1.180 109 A HN 0.606 nan 8.150 nan 0.000 0.500 110 V N 2.742 122.653 119.914 -0.005 0.000 2.435 110 V HA 0.420 4.540 4.120 -0.001 0.000 0.290 110 V C 0.109 176.223 176.094 0.034 0.000 1.030 110 V CA 0.187 62.504 62.300 0.027 0.000 0.881 110 V CB 1.169 32.995 31.823 0.006 0.000 0.983 110 V HN 1.093 nan 8.190 nan 0.000 0.445 111 D N 2.898 123.336 120.400 0.062 0.000 2.737 111 D HA -0.162 4.477 4.640 -0.001 0.000 0.243 111 D C -0.606 175.745 176.300 0.086 0.000 1.109 111 D CA 0.827 54.870 54.000 0.071 0.000 0.702 111 D CB -0.572 40.259 40.800 0.051 0.000 1.068 111 D HN 0.358 nan 8.370 nan 0.000 0.432 112 V N 0.930 120.911 119.914 0.110 0.000 2.567 112 V HA 0.484 4.603 4.120 -0.001 0.000 0.289 112 V C 1.208 177.426 176.094 0.207 0.000 1.049 112 V CA 0.300 62.693 62.300 0.154 0.000 0.969 112 V CB 1.730 33.674 31.823 0.202 0.000 0.995 112 V HN 0.286 nan 8.190 nan 0.000 0.471 113 K N 2.967 123.507 120.400 0.233 0.000 2.474 113 K HA 0.392 4.711 4.320 -0.001 0.000 0.202 113 K C -0.202 176.605 176.600 0.345 0.000 1.248 113 K CA 0.175 56.629 56.287 0.278 0.000 0.946 113 K CB 0.704 33.329 32.500 0.207 0.000 1.102 113 K HN 0.748 nan 8.250 nan 0.000 0.541 114 E N -0.309 120.096 120.200 0.343 0.000 2.340 114 E HA 0.199 4.548 4.350 -0.001 0.000 0.273 114 E C -1.515 175.227 176.600 0.238 0.000 0.891 114 E CA -1.121 55.491 56.400 0.352 0.000 0.757 114 E CB 1.672 31.490 29.700 0.196 0.000 1.231 114 E HN -0.032 nan 8.360 nan 0.000 0.439 115 Y N 1.686 121.912 120.300 -0.123 0.000 2.811 115 Y HA 0.079 4.628 4.550 -0.001 0.000 0.334 115 Y C -0.710 175.016 175.900 -0.290 0.000 1.247 115 Y CA 0.493 58.197 58.100 -0.660 0.000 1.526 115 Y CB 0.418 38.545 38.460 -0.556 0.000 1.284 115 Y HN 0.178 nan 8.280 nan 0.000 0.586 116 V N 6.356 125.779 119.914 -0.818 0.000 2.531 116 V HA 0.122 4.241 4.120 -0.001 0.000 0.301 116 V C -0.704 174.972 176.094 -0.697 0.000 1.034 116 V CA -1.241 60.759 62.300 -0.500 0.000 0.865 116 V CB 1.726 33.386 31.823 -0.272 0.000 0.995 116 V HN 0.711 nan 8.190 nan 0.000 0.424 117 D N 6.594 126.806 120.400 -0.314 0.000 2.389 117 D HA 0.157 4.796 4.640 -0.001 0.000 0.263 117 D C -1.552 174.674 176.300 -0.124 0.000 1.255 117 D CA -1.519 52.395 54.000 -0.143 0.000 0.914 117 D CB 1.727 42.541 40.800 0.024 0.000 1.116 117 D HN 0.227 nan 8.370 nan 0.000 0.502 118 P HA -0.070 nan 4.420 nan 0.000 0.222 118 P C 0.781 178.094 177.300 0.022 0.000 1.147 118 P CA 0.671 63.739 63.100 -0.053 0.000 0.790 118 P CB 0.243 31.893 31.700 -0.084 0.000 0.780 119 S N -0.934 114.771 115.700 0.009 0.000 2.555 119 S HA 0.024 4.493 4.470 -0.001 0.000 0.230 119 S C 0.894 175.541 174.600 0.079 0.000 0.978 119 S CA 0.263 58.478 58.200 0.025 0.000 0.934 119 S CB -0.726 62.479 63.200 0.008 0.000 0.766 119 S HN 0.134 nan 8.310 nan 0.000 0.533 120 L N 2.281 123.551 121.223 0.078 0.000 2.467 120 L HA 0.213 4.552 4.340 -0.001 0.000 0.270 120 L C -2.244 174.691 176.870 0.108 0.000 1.205 120 L CA -2.100 52.779 54.840 0.066 0.000 0.828 120 L CB -0.210 41.861 42.059 0.020 0.000 1.101 120 L HN -0.069 nan 8.230 nan 0.000 0.479 121 P HA -0.074 nan 4.420 nan 0.000 0.266 121 P C 0.893 178.131 177.300 -0.103 0.000 1.193 121 P CA -0.083 63.019 63.100 0.003 0.000 0.770 121 P CB 0.510 32.218 31.700 0.014 0.000 0.836 122 V N 2.159 121.908 119.914 -0.276 0.000 2.380 122 V HA -0.236 3.883 4.120 -0.001 0.000 0.251 122 V C 2.106 178.040 176.094 -0.266 0.000 1.063 122 V CA 1.872 63.922 62.300 -0.417 0.000 1.055 122 V CB -0.878 30.568 31.823 -0.628 0.000 0.657 122 V HN 0.607 nan 8.190 nan 0.000 0.455 123 E N -0.262 119.863 120.200 -0.125 0.000 2.107 123 E HA -0.165 4.184 4.350 -0.001 0.000 0.191 123 E C 2.191 178.729 176.600 -0.103 0.000 0.982 123 E CA 0.862 57.197 56.400 -0.108 0.000 0.809 123 E CB -0.106 29.582 29.700 -0.020 0.000 0.756 123 E HN 0.709 nan 8.360 nan 0.000 0.459 124 E N 0.757 120.914 120.200 -0.072 0.000 2.072 124 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 124 E C 2.270 178.826 176.600 -0.073 0.000 0.985 124 E CA 0.620 56.986 56.400 -0.057 0.000 0.801 124 E CB -0.118 29.564 29.700 -0.031 0.000 0.750 124 E HN 0.211 nan 8.360 nan 0.000 0.452 125 I N 0.718 121.236 120.570 -0.086 0.000 2.163 125 I HA -0.282 3.887 4.170 -0.001 0.000 0.243 125 I C 2.356 178.405 176.117 -0.113 0.000 1.085 125 I CA 0.987 62.234 61.300 -0.089 0.000 1.347 125 I CB -0.226 37.730 38.000 -0.073 0.000 1.044 125 I HN 0.002 nan 8.210 nan 0.000 0.408 126 V N 0.371 120.185 119.914 -0.167 0.000 2.427 126 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 126 V C 2.623 178.629 176.094 -0.146 0.000 1.051 126 V CA 2.037 64.215 62.300 -0.203 0.000 1.048 126 V CB -0.521 31.082 31.823 -0.366 0.000 0.666 126 V HN 0.473 nan 8.190 nan 0.000 0.456 127 E N -0.046 120.082 120.200 -0.121 0.000 2.051 127 E HA -0.274 4.075 4.350 -0.001 0.000 0.192 127 E C 2.271 178.832 176.600 -0.064 0.000 0.991 127 E CA 1.670 58.019 56.400 -0.085 0.000 0.799 127 E CB -0.282 29.377 29.700 -0.068 0.000 0.748 127 E HN 0.645 nan 8.360 nan 0.000 0.449 128 K N 0.212 120.576 120.400 -0.061 0.000 2.044 128 K HA -0.027 4.292 4.320 -0.001 0.000 0.210 128 K C 2.256 178.832 176.600 -0.041 0.000 1.049 128 K CA 1.795 58.055 56.287 -0.045 0.000 0.927 128 K CB -0.598 31.872 32.500 -0.050 0.000 0.713 128 K HN 0.306 nan 8.250 nan 0.000 0.443 129 L N 0.031 121.221 121.223 -0.055 0.000 2.083 129 L HA -0.194 4.145 4.340 -0.001 0.000 0.209 129 L C 2.080 178.928 176.870 -0.038 0.000 1.083 129 L CA 1.157 55.971 54.840 -0.042 0.000 0.752 129 L CB -0.264 41.762 42.059 -0.054 0.000 0.899 129 L HN 0.057 nan 8.230 nan 0.000 0.433 130 K N 0.374 120.741 120.400 -0.054 0.000 2.097 130 K HA -0.163 4.157 4.320 -0.001 0.000 0.206 130 K C 1.928 178.509 176.600 -0.032 0.000 1.049 130 K CA 1.123 57.380 56.287 -0.049 0.000 0.933 130 K CB -0.078 32.383 32.500 -0.064 0.000 0.717 130 K HN 0.260 nan 8.250 nan 0.000 0.442 131 E N 0.158 120.342 120.200 -0.027 0.000 2.265 131 E HA -0.182 4.168 4.350 -0.001 0.000 0.196 131 E C 1.520 178.119 176.600 -0.002 0.000 0.996 131 E CA 0.900 57.291 56.400 -0.015 0.000 0.832 131 E CB 0.077 29.770 29.700 -0.012 0.000 0.756 131 E HN 0.373 nan 8.360 nan 0.000 0.491 132 Q N 0.223 120.026 119.800 0.004 0.000 2.425 132 Q HA -0.003 4.336 4.340 -0.001 0.000 0.204 132 Q C 0.104 176.113 176.000 0.015 0.000 0.933 132 Q CA 0.002 55.818 55.803 0.022 0.000 0.939 132 Q CB 0.156 28.919 28.738 0.042 0.000 1.044 132 Q HN 0.126 nan 8.270 nan 0.000 0.513 133 N N 0.071 118.769 118.700 -0.002 0.000 2.756 133 N HA -0.181 4.558 4.740 -0.001 0.000 0.248 133 N C -1.438 174.069 175.510 -0.005 0.000 1.062 133 N CA 0.722 53.766 53.050 -0.010 0.000 0.696 133 N CB -0.999 37.483 38.487 -0.009 0.000 0.946 133 N HN 0.369 nan 8.380 nan 0.000 0.548 134 A N 0.213 123.029 122.820 -0.007 0.000 2.295 134 A HA 0.679 4.999 4.320 -0.001 0.000 0.318 134 A C 0.080 177.644 177.584 -0.034 0.000 1.134 134 A CA -0.659 51.374 52.037 -0.006 0.000 0.827 134 A CB 0.891 19.895 19.000 0.007 0.000 1.136 134 A HN 0.498 nan 8.150 nan 0.000 0.493 135 L N 2.371 123.565 121.223 -0.048 0.000 2.305 135 L HA 0.563 4.903 4.340 -0.001 0.000 0.281 135 L C -0.707 176.115 176.870 -0.080 0.000 1.085 135 L CA 0.147 54.936 54.840 -0.085 0.000 0.813 135 L CB 1.349 43.323 42.059 -0.142 0.000 1.157 135 L HN 0.362 nan 8.230 nan 0.000 0.436 136 V N 7.135 127.009 119.914 -0.067 0.000 2.350 136 V HA 0.453 4.572 4.120 -0.001 0.000 0.285 136 V C 0.049 176.156 176.094 0.023 0.000 1.014 136 V CA -0.369 61.919 62.300 -0.019 0.000 0.831 136 V CB 1.080 32.885 31.823 -0.030 0.000 1.000 136 V HN 0.604 nan 8.190 nan 0.000 0.433 137 I N 3.567 124.117 120.570 -0.033 0.000 2.433 137 I HA 0.650 4.819 4.170 -0.001 0.000 0.292 137 I C 0.545 176.439 176.117 -0.371 0.000 1.001 137 I CA -0.734 60.479 61.300 -0.145 0.000 1.119 137 I CB 2.011 39.948 38.000 -0.105 0.000 1.289 137 I HN 0.632 nan 8.210 nan 0.000 0.438 138 A N 5.536 127.827 122.820 -0.882 0.000 2.437 138 A HA 0.681 5.000 4.320 -0.001 0.000 0.303 138 A C 0.363 177.791 177.584 -0.261 0.000 1.324 138 A CA -0.349 50.956 52.037 -1.219 0.000 0.983 138 A CB -0.123 17.379 19.000 -2.497 0.000 1.142 138 A HN 0.789 nan 8.150 nan 0.000 0.541 139 A N 2.827 125.619 122.820 -0.046 0.000 2.388 139 A HA 0.482 4.801 4.320 -0.001 0.000 0.257 139 A C 0.221 178.022 177.584 0.362 0.000 1.095 139 A CA -0.293 51.862 52.037 0.197 0.000 0.791 139 A CB 0.065 19.147 19.000 0.137 0.000 1.029 139 A HN 0.898 nan 8.150 nan 0.000 0.489 140 H N 3.039 122.190 119.070 0.136 0.000 2.473 140 H HA 0.363 4.919 4.556 -0.001 0.000 0.327 140 H C -2.386 172.592 175.328 -0.583 0.000 1.105 140 H CA -1.728 54.039 56.048 -0.468 0.000 1.280 140 H CB 1.561 30.732 29.762 -0.984 0.000 1.450 140 H HN 0.437 nan 8.280 nan 0.000 0.492 141 P HA -0.050 nan 4.420 nan 0.000 0.265 141 P C -0.281 176.778 177.300 -0.403 0.000 1.193 141 P CA -0.062 62.482 63.100 -0.926 0.000 0.765 141 P CB 0.891 31.626 31.700 -1.608 0.000 0.823 142 D N 3.076 123.363 120.400 -0.189 0.000 2.399 142 D HA -0.028 4.611 4.640 -0.001 0.000 0.241 142 D C 1.044 177.337 176.300 -0.011 0.000 1.133 142 D CA -0.392 53.601 54.000 -0.011 0.000 0.890 142 D CB 1.330 42.117 40.800 -0.022 0.000 1.201 142 D HN 0.339 nan 8.370 nan 0.000 0.432 143 R N 1.014 121.574 120.500 0.101 0.000 2.105 143 R HA -0.138 4.202 4.340 -0.001 0.000 0.239 143 R C 0.481 176.811 176.300 0.049 0.000 1.135 143 R CA 1.128 57.287 56.100 0.099 0.000 0.967 143 R CB 0.037 30.423 30.300 0.143 0.000 0.861 143 R HN 0.440 nan 8.270 nan 0.000 0.442 151 L N 0.969 122.228 121.223 0.060 0.000 2.352 151 L HA 0.702 5.041 4.340 -0.001 0.000 0.269 151 L C 1.031 177.844 176.870 -0.095 0.000 1.034 151 L CA -1.127 53.648 54.840 -0.108 0.000 0.806 151 L CB 2.187 44.030 42.059 -0.360 0.000 1.244 151 L HN 0.542 nan 8.230 nan 0.000 0.447 152 S N 0.552 116.162 115.700 -0.150 0.000 2.411 152 S HA 0.335 4.804 4.470 -0.001 0.000 0.294 152 S C -1.160 173.382 174.600 -0.097 0.000 1.115 152 S CA -0.597 57.590 58.200 -0.021 0.000 1.071 152 S CB -0.034 63.187 63.200 0.036 0.000 0.967 152 S HN 0.326 nan 8.310 nan 0.000 0.488 153 W N 5.211 126.590 121.300 0.132 0.000 2.322 153 W HA 0.325 4.984 4.660 -0.001 0.000 0.307 153 W C 1.004 177.727 176.519 0.339 0.000 1.220 153 W CA -0.704 56.767 57.345 0.211 0.000 1.210 153 W CB 0.228 29.780 29.460 0.154 0.000 1.223 153 W HN 0.808 nan 8.180 nan 0.000 0.511 154 Y N 2.409 122.958 120.300 0.414 0.000 2.181 154 Y HA -0.217 4.332 4.550 -0.001 0.000 0.288 154 Y C 1.766 177.905 175.900 0.399 0.000 1.146 154 Y CA 1.924 60.244 58.100 0.367 0.000 1.164 154 Y CB -0.134 38.570 38.460 0.406 0.000 0.982 154 Y HN 0.372 nan 8.280 nan 0.000 0.515 155 L N -1.945 119.442 121.223 0.273 0.000 2.027 155 L HA -0.221 4.119 4.340 -0.001 0.000 0.206 155 L C 2.142 179.035 176.870 0.038 0.000 1.074 155 L CA 1.569 56.419 54.840 0.017 0.000 0.745 155 L CB -0.979 40.838 42.059 -0.403 0.000 0.898 155 L HN 0.285 nan 8.230 nan 0.000 0.433 156 W N -0.031 121.461 121.300 0.321 0.000 2.465 156 W HA -0.016 4.643 4.660 -0.001 0.000 0.268 156 W C 2.497 179.100 176.519 0.139 0.000 1.242 156 W CA 0.658 58.131 57.345 0.213 0.000 1.248 156 W CB -0.283 29.233 29.460 0.092 0.000 1.118 156 W HN 0.060 nan 8.180 nan 0.000 0.587 157 A N -0.607 122.386 122.820 0.288 0.000 2.178 157 A HA 0.088 4.407 4.320 -0.001 0.000 0.211 157 A C 0.839 178.459 177.584 0.061 0.000 1.157 157 A CA 0.540 52.679 52.037 0.171 0.000 0.780 157 A CB -0.297 18.813 19.000 0.183 0.000 0.828 157 A HN 0.143 nan 8.150 nan 0.000 0.476 161 R N -0.173 120.228 120.500 -0.164 0.000 2.119 161 R HA -0.111 4.228 4.340 -0.001 0.000 0.246 161 R C 0.618 176.713 176.300 -0.342 0.000 1.146 161 R CA 1.893 57.760 56.100 -0.388 0.000 0.962 161 R CB -0.244 29.584 30.300 -0.785 0.000 0.863 161 R HN 0.108 nan 8.270 nan 0.000 0.442 162 F N 0.103 120.157 119.950 0.173 0.000 2.639 162 F HA 0.136 4.662 4.527 -0.001 0.000 0.300 162 F C 1.770 177.798 175.800 0.379 0.000 1.109 162 F CA -0.138 58.019 58.000 0.261 0.000 1.335 162 F CB 0.206 39.464 39.000 0.430 0.000 1.014 162 F HN -0.160 nan 8.300 nan 0.000 0.537 163 K N 0.259 120.849 120.400 0.316 0.000 2.032 163 K HA -0.152 4.167 4.320 -0.001 0.000 0.209 163 K C 1.025 177.644 176.600 0.032 0.000 1.048 163 K CA 2.019 58.336 56.287 0.050 0.000 0.927 163 K CB -0.519 31.940 32.500 -0.069 0.000 0.712 163 K HN 0.254 nan 8.250 nan 0.000 0.441 164 D N -0.875 119.550 120.400 0.043 0.000 2.358 164 D HA 0.136 4.776 4.640 -0.001 0.000 0.224 164 D C 0.961 177.250 176.300 -0.019 0.000 1.123 164 D CA 0.359 54.358 54.000 -0.000 0.000 0.833 164 D CB 0.659 41.444 40.800 -0.024 0.000 0.946 164 D HN 0.349 nan 8.370 nan 0.000 0.505 165 T N -0.296 114.252 114.554 -0.009 0.000 3.033 165 T HA 0.109 4.458 4.350 -0.001 0.000 0.248 165 T C 0.475 174.886 174.700 -0.482 0.000 1.040 165 T CA 0.309 62.244 62.100 -0.274 0.000 1.133 165 T CB 0.359 69.021 68.868 -0.343 0.000 0.895 165 T HN -0.040 nan 8.240 nan 0.000 0.465 166 F N 1.720 121.595 119.950 -0.124 0.000 2.425 166 F HA 0.383 4.909 4.527 -0.001 0.000 0.331 166 F C 1.117 176.833 175.800 -0.140 0.000 1.085 166 F CA -1.396 56.444 58.000 -0.267 0.000 1.028 166 F CB 1.028 39.623 39.000 -0.674 0.000 1.177 166 F HN -0.114 nan 8.300 nan 0.000 0.487 167 D N 1.281 121.709 120.400 0.046 0.000 2.144 167 D HA 0.088 4.728 4.640 -0.001 0.000 0.200 167 D C 0.402 176.738 176.300 0.060 0.000 0.978 167 D CA 1.226 55.234 54.000 0.012 0.000 0.833 167 D CB 0.195 40.969 40.800 -0.044 0.000 0.961 167 D HN 0.448 nan 8.370 nan 0.000 0.470 168 A N -0.835 122.023 122.820 0.064 0.000 2.612 168 A HA 0.514 4.833 4.320 -0.001 0.000 0.293 168 A C -1.999 175.643 177.584 0.097 0.000 1.075 168 A CA -0.781 51.349 52.037 0.154 0.000 0.680 168 A CB 0.783 19.822 19.000 0.065 0.000 1.279 168 A HN 0.035 nan 8.150 nan 0.000 0.411 169 W N 0.418 121.804 121.300 0.143 0.000 2.666 169 W HA 0.601 5.261 4.660 -0.001 0.000 0.334 169 W C 0.275 176.984 176.519 0.316 0.000 1.051 169 W CA -0.346 57.096 57.345 0.162 0.000 1.224 169 W CB 1.442 31.017 29.460 0.192 0.000 1.405 169 W HN 0.766 nan 8.180 nan 0.000 0.513 170 E N 2.770 123.325 120.200 0.592 0.000 2.238 170 E HA 0.041 4.390 4.350 -0.001 0.000 0.264 170 E C 0.765 177.710 176.600 0.575 0.000 1.136 170 E CA 0.082 56.803 56.400 0.534 0.000 0.929 170 E CB 0.314 30.306 29.700 0.486 0.000 1.010 170 E HN 0.604 nan 8.360 nan 0.000 0.440 171 I N 3.257 124.086 120.570 0.431 0.000 3.603 171 I HA 0.177 4.346 4.170 -0.001 0.000 0.297 171 I C -0.047 176.089 176.117 0.032 0.000 1.269 171 I CA 0.305 61.759 61.300 0.256 0.000 1.361 171 I CB 0.279 38.337 38.000 0.097 0.000 1.063 171 I HN 0.464 nan 8.210 nan 0.000 0.448 172 A N 0.641 123.516 122.820 0.092 0.000 2.605 172 A HA 0.571 4.890 4.320 -0.001 0.000 0.294 172 A C -1.381 176.322 177.584 0.198 0.000 1.062 172 A CA -0.644 51.292 52.037 -0.169 0.000 0.682 172 A CB 1.200 19.897 19.000 -0.506 0.000 1.278 172 A HN 0.146 nan 8.150 nan 0.000 0.410 173 N N 0.840 119.662 118.700 0.204 0.000 2.446 173 N HA 0.335 5.075 4.740 -0.001 0.000 0.272 173 N C 0.485 176.129 175.510 0.223 0.000 1.127 173 N CA -0.485 52.749 53.050 0.305 0.000 0.896 173 N CB 1.383 40.164 38.487 0.490 0.000 1.658 173 N HN 0.773 nan 8.380 nan 0.000 0.483 174 R N 1.075 121.674 120.500 0.165 0.000 3.667 174 R HA -0.248 4.091 4.340 -0.001 0.000 0.512 174 R C -0.172 176.231 176.300 0.171 0.000 0.242 174 R CA 1.915 58.084 56.100 0.114 0.000 1.587 174 R CB -1.291 29.025 30.300 0.027 0.000 0.889 174 R HN 0.718 nan 8.270 nan 0.000 0.605 175 D N 1.671 122.151 120.400 0.133 0.000 2.395 175 D HA 0.180 4.819 4.640 -0.001 0.000 0.213 175 D C -0.503 175.913 176.300 0.194 0.000 1.110 175 D CA 0.319 54.377 54.000 0.096 0.000 0.835 175 D CB 0.237 41.066 40.800 0.048 0.000 0.965 175 D HN 0.210 nan 8.370 nan 0.000 0.505 176 D N 0.507 120.983 120.400 0.127 0.000 2.481 176 D HA 0.337 4.976 4.640 -0.001 0.000 0.244 176 D C 0.102 175.976 176.300 -0.710 0.000 1.057 176 D CA -0.435 53.437 54.000 -0.213 0.000 0.848 176 D CB 2.732 43.361 40.800 -0.285 0.000 1.388 176 D HN -0.059 nan 8.370 nan 0.000 0.475 177 L N 0.804 121.561 121.223 -0.777 0.000 2.344 177 L HA 0.501 4.841 4.340 -0.001 0.000 0.272 177 L C -0.733 175.500 176.870 -1.061 0.000 1.035 177 L CA -0.859 53.409 54.840 -0.954 0.000 0.807 177 L CB 0.869 42.563 42.059 -0.607 0.000 1.237 177 L HN 0.223 nan 8.230 nan 0.000 0.442 178 F N 0.660 120.410 119.950 -0.333 0.000 2.532 178 F HA 0.294 4.820 4.527 -0.001 0.000 0.365 178 F C 0.889 176.559 175.800 -0.217 0.000 1.112 178 F CA -0.932 56.857 58.000 -0.351 0.000 1.082 178 F CB 0.712 39.315 39.000 -0.662 0.000 1.319 178 F HN 0.375 nan 8.300 nan 0.000 0.457 179 N N 1.032 119.705 118.700 -0.044 0.000 2.443 179 N HA -0.178 4.561 4.740 -0.001 0.000 0.184 179 N C 1.983 177.472 175.510 -0.036 0.000 1.037 179 N CA 1.467 54.478 53.050 -0.065 0.000 0.896 179 N CB 0.267 38.715 38.487 -0.064 0.000 0.959 179 N HN 0.515 nan 8.380 nan 0.000 0.442 180 S N -1.485 114.221 115.700 0.010 0.000 2.402 180 S HA -0.061 4.408 4.470 -0.001 0.000 0.229 180 S C 1.968 176.516 174.600 -0.088 0.000 1.021 180 S CA 1.006 59.197 58.200 -0.015 0.000 0.974 180 S CB -0.590 62.645 63.200 0.060 0.000 0.800 180 S HN 0.047 nan 8.310 nan 0.000 0.484 181 V N 2.131 122.050 119.914 0.008 0.000 2.307 181 V HA 0.009 4.128 4.120 -0.001 0.000 0.245 181 V C 2.918 178.998 176.094 -0.024 0.000 1.045 181 V CA 1.864 64.157 62.300 -0.012 0.000 1.024 181 V CB -1.582 30.375 31.823 0.224 0.000 0.651 181 V HN 0.653 nan 8.190 nan 0.000 0.449 182 G N -0.526 108.247 108.800 -0.045 0.000 2.408 182 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.215 182 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.215 182 G C 1.673 176.548 174.900 -0.041 0.000 1.156 182 G CA 0.945 46.008 45.100 -0.062 0.000 0.793 182 G HN 0.332 nan 8.290 nan 0.000 0.535 183 V N 0.768 120.646 119.914 -0.060 0.000 2.332 183 V HA -0.177 3.943 4.120 -0.001 0.000 0.248 183 V C 2.650 178.715 176.094 -0.048 0.000 1.055 183 V CA 2.084 64.353 62.300 -0.052 0.000 1.038 183 V CB -0.316 31.471 31.823 -0.059 0.000 0.651 183 V HN 0.337 nan 8.190 nan 0.000 0.450 184 K N -0.491 119.848 120.400 -0.102 0.000 2.486 184 K HA -0.004 4.315 4.320 -0.001 0.000 0.194 184 K C 0.510 177.178 176.600 0.115 0.000 1.033 184 K CA 0.037 56.269 56.287 -0.093 0.000 1.004 184 K CB 0.125 32.342 32.500 -0.472 0.000 0.798 184 K HN 0.256 nan 8.250 nan 0.000 0.495 185 K N -0.288 120.180 120.400 0.114 0.000 3.160 185 K HA -0.201 4.118 4.320 -0.001 0.000 0.280 185 K C -0.611 176.173 176.600 0.307 0.000 1.154 185 K CA 0.833 57.231 56.287 0.185 0.000 0.822 185 K CB -2.236 30.348 32.500 0.140 0.000 1.239 185 K HN 0.150 nan 8.250 nan 0.000 0.489 186 Y N 1.254 121.571 120.300 0.029 0.000 2.426 186 Y HA 0.097 4.646 4.550 -0.001 0.000 0.344 186 Y C 1.580 177.600 175.900 0.200 0.000 1.256 186 Y CA -0.519 57.597 58.100 0.027 0.000 1.451 186 Y CB 0.428 38.741 38.460 -0.245 0.000 1.342 186 Y HN -0.039 nan 8.280 nan 0.000 0.600 187 R N 1.848 122.531 120.500 0.304 0.000 2.537 187 R HA 0.199 4.538 4.340 -0.001 0.000 0.280 187 R C -1.227 175.294 176.300 0.368 0.000 1.058 187 R CA -0.007 56.233 56.100 0.233 0.000 1.057 187 R CB 0.121 30.501 30.300 0.133 0.000 0.973 187 R HN 0.607 nan 8.270 nan 0.000 0.438 188 Y N -0.964 119.478 120.300 0.236 0.000 2.576 188 Y HA 0.733 5.283 4.550 -0.001 0.000 0.346 188 Y C -0.663 175.367 175.900 0.217 0.000 1.018 188 Y CA -1.432 56.818 58.100 0.251 0.000 1.050 188 Y CB 1.151 39.733 38.460 0.202 0.000 1.280 188 Y HN 0.288 nan 8.280 nan 0.000 0.474 189 V N -1.473 118.697 119.914 0.426 0.000 3.159 189 V HA 1.036 5.155 4.120 -0.001 0.000 0.308 189 V C -1.004 175.341 176.094 0.418 0.000 1.190 189 V CA -1.043 61.493 62.300 0.393 0.000 1.037 189 V CB 1.361 33.373 31.823 0.316 0.000 1.060 189 V HN 1.519 nan 8.190 nan 0.000 0.437 190 A N 1.931 125.001 122.820 0.416 0.000 2.359 190 A HA 0.923 5.242 4.320 -0.001 0.000 0.303 190 A C -0.804 177.021 177.584 0.400 0.000 1.066 190 A CA -0.669 51.588 52.037 0.367 0.000 0.730 190 A CB 1.079 20.270 19.000 0.318 0.000 1.211 190 A HN 0.925 nan 8.150 nan 0.000 0.439 191 N N 0.342 119.273 118.700 0.385 0.000 2.455 191 N HA 0.327 5.066 4.740 -0.001 0.000 0.278 191 N C 0.867 176.557 175.510 0.301 0.000 1.291 191 N CA 0.057 53.322 53.050 0.358 0.000 0.780 191 N CB 1.940 40.681 38.487 0.424 0.000 1.520 191 N HN 0.603 nan 8.380 nan 0.000 0.486 192 S N -0.779 115.083 115.700 0.269 0.000 2.436 192 S HA -0.121 4.348 4.470 -0.001 0.000 0.228 192 S C 0.468 175.134 174.600 0.111 0.000 1.014 192 S CA 1.041 59.386 58.200 0.240 0.000 0.950 192 S CB -0.230 63.194 63.200 0.372 0.000 0.784 192 S HN 0.746 nan 8.310 nan 0.000 0.504 193 D N 0.346 120.723 120.400 -0.038 0.000 2.697 193 D HA -0.230 4.409 4.640 -0.001 0.000 0.235 193 D C -0.573 175.804 176.300 0.128 0.000 1.167 193 D CA 0.238 54.038 54.000 -0.334 0.000 0.656 193 D CB -2.198 38.377 40.800 -0.375 0.000 1.025 193 D HN 0.514 nan 8.370 nan 0.000 0.419 194 F N 0.822 120.833 119.950 0.102 0.000 2.543 194 F HA 0.310 4.836 4.527 -0.001 0.000 0.375 194 F C 1.165 177.115 175.800 0.248 0.000 1.075 194 F CA 0.446 58.593 58.000 0.245 0.000 1.225 194 F CB 0.607 39.758 39.000 0.251 0.000 1.099 194 F HN 0.199 nan 8.300 nan 0.000 0.561 195 H N 1.725 120.700 119.070 -0.158 0.000 3.067 195 H HA 0.297 4.852 4.556 -0.001 0.000 0.241 195 H C -0.393 174.496 175.328 -0.731 0.000 0.961 195 H CA 0.030 55.944 56.048 -0.222 0.000 1.123 195 H CB 0.405 30.147 29.762 -0.033 0.000 1.448 195 H HN 0.432 nan 8.280 nan 0.000 0.457 196 E N 0.529 119.992 120.200 -1.227 0.000 2.312 196 E HA 0.114 4.463 4.350 -0.001 0.000 0.267 196 E C 0.700 176.333 176.600 -1.610 0.000 0.894 196 E CA -0.500 54.960 56.400 -1.567 0.000 0.773 196 E CB 2.888 31.179 29.700 -2.349 0.000 1.241 196 E HN 0.069 nan 8.360 nan 0.000 0.432 197 L N 1.243 121.936 121.223 -0.882 0.000 2.010 197 L HA -0.223 4.116 4.340 -0.001 0.000 0.219 197 L C 2.145 178.895 176.870 -0.200 0.000 1.077 197 L CA 2.251 56.953 54.840 -0.230 0.000 0.773 197 L CB -0.233 41.822 42.059 -0.007 0.000 0.892 197 L HN 0.716 nan 8.230 nan 0.000 0.436 198 W N -1.251 119.943 121.300 -0.176 0.000 2.468 198 W HA -0.136 4.523 4.660 -0.001 0.000 0.262 198 W C 1.838 178.364 176.519 0.011 0.000 1.241 198 W CA 0.767 58.083 57.345 -0.049 0.000 1.232 198 W CB -1.488 27.952 29.460 -0.033 0.000 1.124 198 W HN 0.221 nan 8.180 nan 0.000 0.597 199 H N 0.058 118.973 119.070 -0.257 0.000 2.561 199 H HA -0.057 4.498 4.556 -0.001 0.000 0.278 199 H C 2.203 177.592 175.328 0.101 0.000 1.014 199 H CA 0.618 56.632 56.048 -0.057 0.000 1.211 199 H CB 0.138 29.770 29.762 -0.218 0.000 1.365 199 H HN 0.206 nan 8.280 nan 0.000 0.594 200 V N 0.524 120.464 119.914 0.043 0.000 2.626 200 V HA -0.214 3.905 4.120 -0.001 0.000 0.252 200 V C 0.030 175.828 176.094 -0.492 0.000 1.067 200 V CA 1.128 63.174 62.300 -0.424 0.000 1.081 200 V CB -0.358 30.882 31.823 -0.971 0.000 0.686 200 V HN 0.280 nan 8.190 nan 0.000 0.468 201 Y N 1.976 122.228 120.300 -0.080 0.000 2.585 201 Y HA 0.532 5.082 4.550 -0.001 0.000 0.354 201 Y C 0.585 176.460 175.900 -0.042 0.000 1.024 201 Y CA 0.140 58.190 58.100 -0.084 0.000 1.321 201 Y CB 0.155 38.578 38.460 -0.062 0.000 1.151 201 Y HN 0.360 nan 8.280 nan 0.000 0.525 202 S N 0.686 116.414 115.700 0.046 0.000 2.703 202 S HA 0.485 4.954 4.470 -0.001 0.000 0.273 202 S C -1.363 173.213 174.600 -0.039 0.000 1.178 202 S CA -1.449 56.759 58.200 0.013 0.000 0.838 202 S CB 0.591 63.878 63.200 0.145 0.000 1.178 202 S HN 0.456 nan 8.310 nan 0.000 0.494 203 W N 2.077 123.421 121.300 0.074 0.000 2.210 203 W HA 0.501 5.160 4.660 -0.002 0.000 0.330 203 W C 0.837 177.453 176.519 0.161 0.000 1.334 203 W CA -0.063 57.333 57.345 0.085 0.000 1.227 203 W CB 0.693 30.181 29.460 0.046 0.000 1.178 203 W HN 0.486 nan 8.180 nan 0.000 0.560 204 K N 1.521 122.224 120.400 0.505 0.000 2.349 204 K HA 0.585 4.905 4.320 -0.001 0.000 0.243 204 K C -0.826 176.034 176.600 0.433 0.000 1.058 204 K CA -1.035 55.496 56.287 0.407 0.000 0.871 204 K CB 1.463 34.169 32.500 0.344 0.000 1.337 204 K HN 0.146 nan 8.250 nan 0.000 0.469 205 T N 1.429 116.187 114.554 0.340 0.000 2.824 205 T HA 0.410 4.759 4.350 -0.001 0.000 0.280 205 T C -0.742 174.140 174.700 0.302 0.000 0.995 205 T CA -0.603 61.716 62.100 0.366 0.000 1.009 205 T CB 0.847 69.978 68.868 0.437 0.000 0.955 205 T HN 0.231 nan 8.240 nan 0.000 0.452 206 L N 4.255 125.691 121.223 0.355 0.000 2.305 206 L HA 0.751 5.090 4.340 -0.001 0.000 0.284 206 L C -0.756 176.422 176.870 0.514 0.000 1.013 206 L CA -0.568 54.496 54.840 0.374 0.000 0.819 206 L CB 1.342 43.599 42.059 0.330 0.000 1.227 206 L HN 0.497 nan 8.230 nan 0.000 0.417 207 V N 5.507 125.639 119.914 0.364 0.000 2.656 207 V HA 0.483 4.602 4.120 -0.001 0.000 0.307 207 V C -0.547 175.425 176.094 -0.203 0.000 1.051 207 V CA -0.812 61.567 62.300 0.132 0.000 0.893 207 V CB 1.999 33.896 31.823 0.123 0.000 0.999 207 V HN 0.789 nan 8.190 nan 0.000 0.426 208 K N 3.954 123.892 120.400 -0.771 0.000 2.284 208 K HA 0.610 4.929 4.320 -0.001 0.000 0.287 208 K C -0.658 175.680 176.600 -0.436 0.000 1.081 208 K CA 0.138 55.839 56.287 -0.977 0.000 0.910 208 K CB 0.780 32.318 32.500 -1.604 0.000 1.088 208 K HN 0.790 nan 8.250 nan 0.000 0.478 209 S N 2.060 117.604 115.700 -0.259 0.000 2.552 209 S HA 0.112 4.582 4.470 -0.001 0.000 0.272 209 S C -1.427 173.125 174.600 -0.079 0.000 1.150 209 S CA -0.794 57.325 58.200 -0.135 0.000 0.849 209 S CB 1.370 64.528 63.200 -0.070 0.000 1.113 209 S HN 0.441 nan 8.310 nan 0.000 0.458 210 E N 1.840 122.006 120.200 -0.057 0.000 2.442 210 E HA 0.098 4.447 4.350 -0.001 0.000 0.262 210 E C 0.120 176.715 176.600 -0.009 0.000 1.004 210 E CA -0.168 56.215 56.400 -0.028 0.000 0.928 210 E CB 0.557 30.239 29.700 -0.030 0.000 0.937 210 E HN 0.522 nan 8.360 nan 0.000 0.446 211 K N 2.397 122.803 120.400 0.010 0.000 2.480 211 K HA 0.062 4.382 4.320 -0.001 0.000 0.241 211 K C -0.471 176.127 176.600 -0.003 0.000 1.261 211 K CA -0.021 56.286 56.287 0.034 0.000 1.193 211 K CB -0.759 31.792 32.500 0.085 0.000 1.598 211 K HN 0.560 nan 8.250 nan 0.000 0.278 212 N N -0.427 118.267 118.700 -0.011 0.000 2.484 212 N HA 0.144 4.884 4.740 -0.001 0.000 0.269 212 N C 0.349 175.855 175.510 -0.008 0.000 1.237 212 N CA -0.804 52.224 53.050 -0.035 0.000 0.838 212 N CB 0.676 39.127 38.487 -0.060 0.000 1.593 212 N HN -0.033 nan 8.380 nan 0.000 0.485 213 I N 0.168 120.733 120.570 -0.009 0.000 2.208 213 I HA -0.232 3.937 4.170 -0.001 0.000 0.245 213 I C 1.735 177.857 176.117 0.008 0.000 1.097 213 I CA 1.222 62.533 61.300 0.018 0.000 1.363 213 I CB -0.133 37.876 38.000 0.015 0.000 1.051 213 I HN 0.639 nan 8.210 nan 0.000 0.413 214 E N 0.848 121.040 120.200 -0.012 0.000 2.051 214 E HA -0.201 4.149 4.350 -0.001 0.000 0.192 214 E C 2.342 178.930 176.600 -0.019 0.000 0.991 214 E CA 1.522 57.911 56.400 -0.018 0.000 0.799 214 E CB -0.436 29.248 29.700 -0.027 0.000 0.748 214 E HN 0.508 nan 8.360 nan 0.000 0.449 215 A N 1.242 124.050 122.820 -0.020 0.000 1.877 215 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 215 A C 2.401 179.977 177.584 -0.014 0.000 1.186 215 A CA 1.372 53.395 52.037 -0.023 0.000 0.620 215 A CB -0.787 18.197 19.000 -0.028 0.000 0.822 215 A HN 0.194 nan 8.150 nan 0.000 0.443 216 I N -0.331 120.247 120.570 0.014 0.000 2.151 216 I HA -0.339 3.830 4.170 -0.001 0.000 0.243 216 I C 2.498 178.627 176.117 0.021 0.000 1.080 216 I CA 1.955 63.287 61.300 0.054 0.000 1.339 216 I CB -0.270 37.808 38.000 0.131 0.000 1.039 216 I HN 0.315 nan 8.210 nan 0.000 0.409 217 K N 0.163 120.560 120.400 -0.005 0.000 2.097 217 K HA -0.227 4.092 4.320 -0.001 0.000 0.205 217 K C 2.064 178.629 176.600 -0.059 0.000 1.050 217 K CA 1.348 57.602 56.287 -0.054 0.000 0.938 217 K CB -0.211 32.261 32.500 -0.047 0.000 0.718 217 K HN 0.370 nan 8.250 nan 0.000 0.442 218 E N 0.874 121.048 120.200 -0.043 0.000 2.110 218 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 218 E C 1.870 178.439 176.600 -0.051 0.000 0.988 218 E CA 0.979 57.352 56.400 -0.045 0.000 0.804 218 E CB 0.015 29.692 29.700 -0.040 0.000 0.745 218 E HN 0.313 nan 8.360 nan 0.000 0.458 219 A N 0.906 123.696 122.820 -0.050 0.000 1.968 219 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 219 A C 2.021 179.568 177.584 -0.061 0.000 1.169 219 A CA 0.685 52.686 52.037 -0.060 0.000 0.638 219 A CB -0.227 18.731 19.000 -0.069 0.000 0.812 219 A HN 0.264 nan 8.150 nan 0.000 0.446 220 I N -0.461 120.070 120.570 -0.065 0.000 2.286 220 I HA -0.111 4.058 4.170 -0.001 0.000 0.245 220 I C 2.466 178.527 176.117 -0.092 0.000 1.104 220 I CA 1.197 62.441 61.300 -0.095 0.000 1.397 220 I CB -1.229 36.660 38.000 -0.186 0.000 1.072 220 I HN 0.361 nan 8.210 nan 0.000 0.417 221 R N 1.004 121.455 120.500 -0.081 0.000 2.080 221 R HA -0.184 4.155 4.340 -0.001 0.000 0.236 221 R C 2.327 178.598 176.300 -0.049 0.000 1.137 221 R CA 1.613 57.676 56.100 -0.061 0.000 0.943 221 R CB -0.038 30.229 30.300 -0.056 0.000 0.846 221 R HN 0.259 nan 8.270 nan 0.000 0.431 222 K N -0.206 120.164 120.400 -0.050 0.000 2.057 222 K HA -0.130 4.189 4.320 -0.001 0.000 0.207 222 K C 0.917 177.490 176.600 -0.045 0.000 1.049 222 K CA 1.261 57.524 56.287 -0.041 0.000 0.931 222 K CB -0.077 32.398 32.500 -0.041 0.000 0.714 222 K HN 0.303 nan 8.250 nan 0.000 0.440 223 N N -0.040 118.617 118.700 -0.070 0.000 2.753 223 N HA -0.194 4.546 4.740 -0.001 0.000 0.251 223 N C 0.461 175.925 175.510 -0.076 0.000 1.097 223 N CA 1.054 54.034 53.050 -0.117 0.000 0.786 223 N CB -0.749 37.651 38.487 -0.145 0.000 1.137 223 N HN 0.449 nan 8.380 nan 0.000 0.566 224 T N -4.293 110.246 114.554 -0.025 0.000 3.054 224 T HA 0.061 4.411 4.350 -0.001 0.000 0.259 224 T C 0.511 175.250 174.700 0.066 0.000 1.092 224 T CA 0.570 62.686 62.100 0.027 0.000 1.121 224 T CB 0.306 69.188 68.868 0.024 0.000 0.912 224 T HN 0.039 nan 8.240 nan 0.000 0.489 225 D N 1.711 122.122 120.400 0.018 0.000 3.010 225 D HA 0.425 5.064 4.640 -0.001 0.000 0.347 225 D C -1.003 175.355 176.300 0.095 0.000 1.340 225 D CA -0.099 53.923 54.000 0.036 0.000 0.858 225 D CB 1.281 41.949 40.800 -0.220 0.000 1.111 225 D HN 0.227 nan 8.370 nan 0.000 0.482 226 V N 0.609 120.654 119.914 0.218 0.000 2.540 226 V HA 0.816 4.935 4.120 -0.001 0.000 0.302 226 V C 0.049 176.413 176.094 0.449 0.000 1.035 226 V CA -0.791 61.666 62.300 0.262 0.000 0.873 226 V CB 1.863 33.655 31.823 -0.051 0.000 0.992 226 V HN 0.294 nan 8.190 nan 0.000 0.428 227 A N 5.144 128.279 122.820 0.524 0.000 2.435 227 A HA 0.997 5.316 4.320 -0.001 0.000 0.296 227 A C -0.736 177.109 177.584 0.435 0.000 1.147 227 A CA -0.752 51.549 52.037 0.441 0.000 0.775 227 A CB 1.754 20.901 19.000 0.244 0.000 1.340 227 A HN 1.032 nan 8.150 nan 0.000 0.427 228 I N -2.079 118.693 120.570 0.336 0.000 2.603 228 I HA 0.831 5.000 4.170 -0.001 0.000 0.300 228 I C -1.182 175.240 176.117 0.509 0.000 1.017 228 I CA -0.824 60.692 61.300 0.360 0.000 1.098 228 I CB 1.953 40.023 38.000 0.117 0.000 1.279 228 I HN 0.726 nan 8.210 nan 0.000 0.437 229 Y N 5.386 125.994 120.300 0.514 0.000 2.433 229 Y HA 0.643 5.192 4.550 -0.001 0.000 0.337 229 Y C -1.617 174.447 175.900 0.274 0.000 1.026 229 Y CA -0.840 57.485 58.100 0.375 0.000 1.037 229 Y CB 1.849 40.437 38.460 0.213 0.000 1.245 229 Y HN 0.804 nan 8.280 nan 0.000 0.443 232 R N 0.000 120.444 120.500 -0.093 0.000 2.786 232 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 232 R CA 0.000 55.982 56.100 -0.197 0.000 0.921 232 R CB 0.000 30.160 30.300 -0.233 0.000 0.687 232 R HN 0.000 nan 8.270 nan 0.000 0.535