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 2zvw_1_G DATA FIRST_RESID 1 DATA SEQUENCE MLELRLVQGS LLKKVLEAVK DLVNDANFDC STTGFSLQAM DSSHVALVSL DATA SEQUENCE LLRSEGFEHY RCDRNLSMGM NLGNMSKMLK CAGNDDIITI KADDGSDTVT DATA SEQUENCE FMFESPTQDK IADFEMKLMD IDSEHLGIPD AEYHSIVRMP SGEFSRICKD DATA SEQUENCE LSSIGDTVVI SVTKEGVKFS TAGDIGTANI VLRQNTTVDK PEDAIVIEMN DATA SEQUENCE EPVSLSFALR YMNSFTKATP LSETVTISLS SELPVVVEYK VAEMGYIRYY DATA SEQUENCE LAPKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.241 176.300 -0.099 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.056 0.000 1.302 2 L N 3.883 125.037 121.223 -0.115 0.000 2.410 2 L HA 0.502 4.843 4.340 0.000 0.000 0.273 2 L C -0.742 175.997 176.870 -0.219 0.000 1.152 2 L CA 1.169 55.902 54.840 -0.179 0.000 0.855 2 L CB 0.745 42.716 42.059 -0.147 0.000 1.129 2 L HN 0.814 nan 8.230 nan 0.000 0.463 3 E N 5.361 125.364 120.200 -0.328 0.000 2.448 3 E HA 0.333 4.683 4.350 0.000 0.000 0.288 3 E C -1.838 174.473 176.600 -0.481 0.000 0.936 3 E CA -0.351 55.855 56.400 -0.324 0.000 0.809 3 E CB 0.696 30.255 29.700 -0.235 0.000 1.408 3 E HN 0.663 nan 8.360 nan 0.000 0.393 4 L N 4.296 125.258 121.223 -0.434 0.000 2.277 4 L HA 0.552 4.892 4.340 0.000 0.000 0.284 4 L C 0.071 176.880 176.870 -0.103 0.000 1.028 4 L CA -0.676 53.878 54.840 -0.476 0.000 0.835 4 L CB 1.262 42.834 42.059 -0.812 0.000 1.215 4 L HN 0.289 nan 8.230 nan 0.000 0.425 5 R N 3.537 124.077 120.500 0.067 0.000 2.255 5 R HA 0.551 4.891 4.340 0.000 0.000 0.326 5 R C -1.308 175.157 176.300 0.275 0.000 0.986 5 R CA -0.711 55.491 56.100 0.171 0.000 0.847 5 R CB 1.220 31.628 30.300 0.181 0.000 1.111 5 R HN 0.455 nan 8.270 nan 0.000 0.452 6 L N 6.069 127.397 121.223 0.174 0.000 2.319 6 L HA 0.263 4.603 4.340 0.000 0.000 0.281 6 L C 0.275 177.143 176.870 -0.003 0.000 1.005 6 L CA -0.221 54.637 54.840 0.030 0.000 0.828 6 L CB 1.940 43.950 42.059 -0.082 0.000 1.227 6 L HN 0.584 nan 8.230 nan 0.000 0.415 7 V N 2.770 122.674 119.914 -0.018 0.000 2.237 7 V HA -0.187 3.933 4.120 0.000 0.000 0.245 7 V C 1.254 177.325 176.094 -0.039 0.000 1.046 7 V CA 1.649 63.940 62.300 -0.014 0.000 1.007 7 V CB -0.520 31.297 31.823 -0.010 0.000 0.638 7 V HN 0.907 nan 8.190 nan 0.000 0.445 8 Q N 0.656 120.416 119.800 -0.068 0.000 2.664 8 Q HA 0.187 4.527 4.340 0.000 0.000 0.223 8 Q C 1.377 177.322 176.000 -0.092 0.000 1.298 8 Q CA 0.226 55.985 55.803 -0.074 0.000 0.965 8 Q CB 0.482 29.175 28.738 -0.077 0.000 1.510 8 Q HN 0.535 nan 8.270 nan 0.000 0.567 9 G N 1.326 110.074 108.800 -0.088 0.000 2.462 9 G HA2 -0.304 3.656 3.960 0.000 0.000 0.220 9 G HA3 -0.304 3.656 3.960 0.000 0.000 0.220 9 G C 1.389 176.202 174.900 -0.144 0.000 1.121 9 G CA 0.892 45.923 45.100 -0.115 0.000 0.758 9 G HN 0.679 nan 8.290 nan 0.000 0.559 10 S N 0.303 115.928 115.700 -0.125 0.000 2.442 10 S HA 0.020 4.490 4.470 0.000 0.000 0.236 10 S C 2.256 176.797 174.600 -0.099 0.000 1.007 10 S CA 0.819 58.948 58.200 -0.120 0.000 0.965 10 S CB -0.294 62.849 63.200 -0.094 0.000 0.773 10 S HN 0.321 nan 8.310 nan 0.000 0.504 11 L N -0.097 121.070 121.223 -0.092 0.000 2.046 11 L HA -0.036 4.304 4.340 0.000 0.000 0.208 11 L C 2.618 179.451 176.870 -0.062 0.000 1.077 11 L CA 1.031 55.826 54.840 -0.075 0.000 0.747 11 L CB -0.515 41.489 42.059 -0.092 0.000 0.896 11 L HN 0.333 nan 8.230 nan 0.000 0.432 12 L N -0.103 121.072 121.223 -0.079 0.000 2.056 12 L HA -0.184 4.156 4.340 0.000 0.000 0.207 12 L C 2.464 179.290 176.870 -0.073 0.000 1.078 12 L CA 1.751 56.556 54.840 -0.058 0.000 0.749 12 L CB -0.468 41.532 42.059 -0.098 0.000 0.901 12 L HN 0.082 nan 8.230 nan 0.000 0.433 13 K N -0.600 119.727 120.400 -0.121 0.000 2.026 13 K HA -0.199 4.121 4.320 0.000 0.000 0.208 13 K C 2.112 178.669 176.600 -0.072 0.000 1.048 13 K CA 1.714 57.923 56.287 -0.129 0.000 0.929 13 K CB -0.149 32.251 32.500 -0.168 0.000 0.713 13 K HN 0.282 nan 8.250 nan 0.000 0.439 14 K N 0.499 120.863 120.400 -0.059 0.000 2.097 14 K HA -0.087 4.233 4.320 0.000 0.000 0.205 14 K C 2.070 178.662 176.600 -0.012 0.000 1.050 14 K CA 0.971 57.235 56.287 -0.038 0.000 0.938 14 K CB -0.024 32.453 32.500 -0.040 0.000 0.718 14 K HN -0.062 nan 8.250 nan 0.000 0.442 15 V N 1.692 121.608 119.914 0.005 0.000 2.295 15 V HA -0.243 3.877 4.120 0.000 0.000 0.246 15 V C 2.219 178.358 176.094 0.074 0.000 1.049 15 V CA 1.413 63.739 62.300 0.044 0.000 1.024 15 V CB -0.342 31.533 31.823 0.087 0.000 0.648 15 V HN 0.301 nan 8.190 nan 0.000 0.447 16 L N -0.332 120.936 121.223 0.074 0.000 2.046 16 L HA -0.121 4.219 4.340 0.000 0.000 0.208 16 L C 2.683 179.594 176.870 0.067 0.000 1.077 16 L CA 1.827 56.725 54.840 0.096 0.000 0.747 16 L CB -1.367 40.729 42.059 0.062 0.000 0.896 16 L HN 0.402 nan 8.230 nan 0.000 0.432 17 E N -0.185 120.032 120.200 0.029 0.000 2.118 17 E HA -0.187 4.163 4.350 0.000 0.000 0.195 17 E C 2.165 178.788 176.600 0.038 0.000 0.992 17 E CA 1.357 57.769 56.400 0.020 0.000 0.804 17 E CB 0.072 29.767 29.700 -0.008 0.000 0.741 17 E HN 0.447 nan 8.360 nan 0.000 0.458 18 A N 0.783 123.633 122.820 0.051 0.000 1.854 18 A HA -0.124 4.196 4.320 0.000 0.000 0.214 18 A C 2.452 180.134 177.584 0.164 0.000 1.192 18 A CA 1.855 53.946 52.037 0.090 0.000 0.611 18 A CB -0.688 18.362 19.000 0.084 0.000 0.832 18 A HN 0.214 nan 8.150 nan 0.000 0.442 19 V N -0.555 119.450 119.914 0.151 0.000 3.041 19 V HA -0.106 4.014 4.120 0.000 0.000 0.260 19 V C 2.028 178.204 176.094 0.137 0.000 1.105 19 V CA 1.947 64.347 62.300 0.167 0.000 1.125 19 V CB -0.938 30.939 31.823 0.090 0.000 0.730 19 V HN 0.727 nan 8.190 nan 0.000 0.479 20 K N 0.389 120.856 120.400 0.112 0.000 2.148 20 K HA -0.121 4.199 4.320 0.000 0.000 0.204 20 K C 1.567 178.220 176.600 0.088 0.000 1.050 20 K CA 1.876 58.222 56.287 0.098 0.000 0.942 20 K CB -0.463 32.089 32.500 0.087 0.000 0.724 20 K HN 0.448 nan 8.250 nan 0.000 0.446 21 D N 0.619 121.068 120.400 0.082 0.000 2.277 21 D HA -0.066 4.574 4.640 0.000 0.000 0.208 21 D C 1.768 178.117 176.300 0.081 0.000 0.962 21 D CA 0.636 54.672 54.000 0.060 0.000 0.865 21 D CB 0.212 41.030 40.800 0.030 0.000 0.939 21 D HN 0.179 nan 8.370 nan 0.000 0.510 22 L N 0.265 121.569 121.223 0.134 0.000 2.130 22 L HA 0.065 4.405 4.340 0.000 0.000 0.200 22 L C 0.442 177.418 176.870 0.176 0.000 1.075 22 L CA 0.927 55.883 54.840 0.192 0.000 0.768 22 L CB 0.350 42.588 42.059 0.299 0.000 0.933 22 L HN -0.304 nan 8.230 nan 0.000 0.451 23 V N 0.656 120.659 119.914 0.148 0.000 2.604 23 V HA 0.318 4.438 4.120 0.000 0.000 0.305 23 V C 0.550 176.701 176.094 0.094 0.000 1.043 23 V CA -0.739 61.632 62.300 0.117 0.000 0.888 23 V CB 1.625 33.504 31.823 0.094 0.000 0.995 23 V HN 0.203 nan 8.190 nan 0.000 0.429 24 N N 2.510 121.262 118.700 0.087 0.000 2.207 24 N HA -0.005 4.735 4.740 0.000 0.000 0.182 24 N C 0.042 175.601 175.510 0.083 0.000 1.020 24 N CA 1.034 54.132 53.050 0.081 0.000 0.858 24 N CB 0.221 38.752 38.487 0.074 0.000 0.991 24 N HN 0.969 nan 8.380 nan 0.000 0.427 25 D N -1.450 118.994 120.400 0.073 0.000 2.661 25 D HA 0.736 5.376 4.640 0.000 0.000 0.228 25 D C -1.255 175.066 176.300 0.035 0.000 1.210 25 D CA -0.941 53.102 54.000 0.071 0.000 0.826 25 D CB 2.054 42.901 40.800 0.078 0.000 1.542 25 D HN 0.125 nan 8.370 nan 0.000 0.447 26 A N 0.797 123.622 122.820 0.008 0.000 2.601 26 A HA 0.586 4.906 4.320 0.000 0.000 0.291 26 A C -1.585 175.952 177.584 -0.078 0.000 1.075 26 A CA -1.057 50.942 52.037 -0.064 0.000 0.671 26 A CB 1.276 20.175 19.000 -0.168 0.000 1.277 26 A HN 0.492 nan 8.150 nan 0.000 0.417 27 N N 0.374 119.027 118.700 -0.077 0.000 2.472 27 N HA 0.459 5.199 4.740 0.000 0.000 0.277 27 N C -1.616 173.805 175.510 -0.147 0.000 1.081 27 N CA 0.390 53.422 53.050 -0.029 0.000 0.973 27 N CB 0.631 39.121 38.487 0.006 0.000 1.105 27 N HN 0.460 nan 8.380 nan 0.000 0.470 28 F N 1.443 121.351 119.950 -0.069 0.000 2.350 28 F HA 0.171 4.698 4.527 0.000 0.000 0.365 28 F C 0.585 176.274 175.800 -0.185 0.000 1.122 28 F CA -0.678 57.167 58.000 -0.259 0.000 1.139 28 F CB 0.748 39.549 39.000 -0.332 0.000 1.220 28 F HN 0.169 nan 8.300 nan 0.000 0.499 29 D N 3.363 123.748 120.400 -0.025 0.000 2.264 29 D HA 0.211 4.851 4.640 0.000 0.000 0.250 29 D C -0.722 175.621 176.300 0.073 0.000 1.113 29 D CA 0.052 54.076 54.000 0.040 0.000 0.871 29 D CB 1.477 42.314 40.800 0.061 0.000 1.167 29 D HN 0.339 nan 8.370 nan 0.000 0.447 30 C N 2.477 121.857 119.300 0.132 0.000 2.301 30 C HA 0.527 4.987 4.460 0.000 0.000 0.323 30 C C 0.758 175.834 174.990 0.143 0.000 1.265 30 C CA -0.747 58.387 59.018 0.193 0.000 1.503 30 C CB -0.098 27.754 27.740 0.186 0.000 2.195 30 C HN 0.649 nan 8.230 nan 0.000 0.477 31 S N 1.319 117.125 115.700 0.177 0.000 2.759 31 S HA 0.432 4.902 4.470 0.000 0.000 0.310 31 S C 0.745 175.465 174.600 0.200 0.000 1.123 31 S CA -0.164 58.119 58.200 0.139 0.000 0.959 31 S CB 1.227 64.485 63.200 0.098 0.000 1.172 31 S HN 0.617 nan 8.310 nan 0.000 0.539 32 T N 0.159 114.796 114.554 0.137 0.000 3.051 32 T HA 0.015 4.365 4.350 0.000 0.000 0.269 32 T C 1.250 175.964 174.700 0.023 0.000 1.127 32 T CA 1.923 64.108 62.100 0.142 0.000 1.107 32 T CB -1.094 67.821 68.868 0.079 0.000 0.898 32 T HN 0.746 nan 8.240 nan 0.000 0.517 33 T N -0.427 114.130 114.554 0.005 0.000 3.010 33 T HA 0.496 4.846 4.350 0.000 0.000 0.252 33 T C 0.953 175.576 174.700 -0.129 0.000 1.047 33 T CA 0.418 62.477 62.100 -0.068 0.000 1.140 33 T CB 0.238 69.103 68.868 -0.004 0.000 0.885 33 T HN 0.543 nan 8.240 nan 0.000 0.464 34 G N 0.352 109.162 108.800 0.016 0.000 2.349 34 G HA2 0.438 4.398 3.960 0.000 0.000 0.294 34 G HA3 0.438 4.398 3.960 0.000 0.000 0.294 34 G C -2.131 172.969 174.900 0.334 0.000 1.380 34 G CA -0.992 44.182 45.100 0.123 0.000 0.811 34 G HN 0.055 nan 8.290 nan 0.000 0.519 35 F N 2.948 123.020 119.950 0.203 0.000 2.334 35 F HA 0.633 5.160 4.527 0.000 0.000 0.365 35 F C 0.817 176.736 175.800 0.197 0.000 1.124 35 F CA -0.879 57.242 58.000 0.201 0.000 1.166 35 F CB 0.525 39.661 39.000 0.228 0.000 1.355 35 F HN 0.590 nan 8.300 nan 0.000 0.532 36 S N 5.952 121.619 115.700 -0.055 0.000 2.739 36 S HA 0.897 5.367 4.470 0.000 0.000 0.306 36 S C -1.035 173.421 174.600 -0.239 0.000 1.115 36 S CA -0.835 57.292 58.200 -0.122 0.000 0.985 36 S CB 2.279 65.441 63.200 -0.063 0.000 1.133 36 S HN 0.800 nan 8.310 nan 0.000 0.541 37 L N 0.019 121.090 121.223 -0.254 0.000 2.592 37 L HA 0.521 4.861 4.340 0.000 0.000 0.258 37 L C -1.864 174.831 176.870 -0.293 0.000 0.926 37 L CA -0.192 54.439 54.840 -0.349 0.000 0.885 37 L CB 1.905 43.582 42.059 -0.637 0.000 1.380 37 L HN 0.942 nan 8.230 nan 0.000 0.415 38 Q N 3.666 123.280 119.800 -0.311 0.000 2.271 38 Q HA 0.836 5.176 4.340 0.000 0.000 0.268 38 Q C -1.911 173.959 176.000 -0.217 0.000 1.021 38 Q CA -0.405 55.193 55.803 -0.342 0.000 0.802 38 Q CB 2.366 30.730 28.738 -0.624 0.000 1.282 38 Q HN 0.880 nan 8.270 nan 0.000 0.431 39 A N 3.995 126.738 122.820 -0.130 0.000 2.604 39 A HA 0.736 5.056 4.320 0.000 0.000 0.295 39 A C -1.430 176.143 177.584 -0.018 0.000 1.067 39 A CA -0.678 51.327 52.037 -0.054 0.000 0.683 39 A CB 1.787 20.762 19.000 -0.040 0.000 1.281 39 A HN 0.746 nan 8.150 nan 0.000 0.407 40 M N 1.814 121.408 119.600 -0.011 0.000 2.598 40 M HA 0.337 4.817 4.480 0.000 0.000 0.317 40 M C -0.328 176.036 176.300 0.108 0.000 1.201 40 M CA -0.882 54.426 55.300 0.014 0.000 0.971 40 M CB 1.568 34.084 32.600 -0.139 0.000 1.657 40 M HN 0.942 nan 8.290 nan 0.000 0.470 41 D N 0.368 120.869 120.400 0.168 0.000 2.411 41 D HA 0.165 4.805 4.640 0.000 0.000 0.251 41 D C 0.408 176.858 176.300 0.250 0.000 1.201 41 D CA -0.355 53.770 54.000 0.209 0.000 0.996 41 D CB 0.547 41.505 40.800 0.264 0.000 1.101 41 D HN 0.508 nan 8.370 nan 0.000 0.504 42 S N -0.212 115.606 115.700 0.196 0.000 2.374 42 S HA -0.155 4.315 4.470 0.000 0.000 0.227 42 S C 1.906 176.564 174.600 0.097 0.000 1.037 42 S CA 1.421 59.706 58.200 0.143 0.000 1.024 42 S CB -0.313 62.942 63.200 0.092 0.000 0.861 42 S HN 0.546 nan 8.310 nan 0.000 0.456 43 S N -0.175 115.611 115.700 0.143 0.000 2.515 43 S HA -0.001 4.469 4.470 0.000 0.000 0.231 43 S C 0.167 174.855 174.600 0.147 0.000 0.987 43 S CA 0.308 58.568 58.200 0.099 0.000 0.936 43 S CB -0.252 63.041 63.200 0.154 0.000 0.766 43 S HN 0.537 nan 8.310 nan 0.000 0.528 44 H N -1.370 117.726 119.070 0.042 0.000 2.958 44 H HA -0.117 4.439 4.556 0.000 0.000 0.274 44 H C 0.993 176.318 175.328 -0.005 0.000 1.184 44 H CA 0.572 56.634 56.048 0.024 0.000 1.143 44 H CB -2.225 27.551 29.762 0.022 0.000 1.297 44 H HN 0.262 nan 8.280 nan 0.000 0.356 45 V N -1.509 118.439 119.914 0.056 0.000 2.535 45 V HA 0.247 4.367 4.120 0.000 0.000 0.246 45 V C 1.575 177.587 176.094 -0.137 0.000 1.045 45 V CA 1.388 63.625 62.300 -0.106 0.000 1.058 45 V CB 0.087 31.717 31.823 -0.321 0.000 0.689 45 V HN 0.630 nan 8.190 nan 0.000 0.461 46 A N -0.456 122.313 122.820 -0.086 0.000 2.423 46 A HA 0.833 5.153 4.320 0.000 0.000 0.304 46 A C -1.269 176.409 177.584 0.157 0.000 1.104 46 A CA -0.455 51.639 52.037 0.096 0.000 0.757 46 A CB 1.981 21.109 19.000 0.214 0.000 1.313 46 A HN 0.213 nan 8.150 nan 0.000 0.423 47 L N 1.069 122.420 121.223 0.213 0.000 2.409 47 L HA 0.840 5.180 4.340 0.000 0.000 0.262 47 L C -1.631 175.356 176.870 0.195 0.000 0.992 47 L CA -0.849 54.082 54.840 0.152 0.000 0.817 47 L CB 2.107 44.199 42.059 0.054 0.000 1.350 47 L HN 0.702 nan 8.230 nan 0.000 0.411 48 V N 2.948 122.921 119.914 0.098 0.000 2.588 48 V HA 0.660 4.780 4.120 0.000 0.000 0.304 48 V C -0.895 175.160 176.094 -0.065 0.000 1.042 48 V CA -0.034 62.257 62.300 -0.014 0.000 0.877 48 V CB 2.147 33.967 31.823 -0.005 0.000 0.996 48 V HN 0.803 nan 8.190 nan 0.000 0.425 49 S N 6.168 121.826 115.700 -0.069 0.000 2.519 49 S HA 0.786 5.256 4.470 0.000 0.000 0.309 49 S C -1.139 173.413 174.600 -0.079 0.000 1.100 49 S CA -0.528 57.653 58.200 -0.032 0.000 1.059 49 S CB 1.289 64.578 63.200 0.148 0.000 1.008 49 S HN 0.920 nan 8.310 nan 0.000 0.478 50 L N 5.506 126.639 121.223 -0.150 0.000 2.362 50 L HA 0.926 5.266 4.340 0.000 0.000 0.271 50 L C -1.779 174.926 176.870 -0.275 0.000 1.002 50 L CA -0.632 54.087 54.840 -0.203 0.000 0.818 50 L CB 1.801 43.764 42.059 -0.160 0.000 1.298 50 L HN 0.637 nan 8.230 nan 0.000 0.420 51 L N 5.461 126.410 121.223 -0.455 0.000 2.505 51 L HA 0.629 4.969 4.340 0.000 0.000 0.266 51 L C -1.958 174.762 176.870 -0.249 0.000 0.954 51 L CA -0.215 54.372 54.840 -0.422 0.000 0.852 51 L CB 1.983 43.588 42.059 -0.757 0.000 1.282 51 L HN 0.605 nan 8.230 nan 0.000 0.403 52 L N 5.719 126.964 121.223 0.035 0.000 2.454 52 L HA 0.530 4.870 4.340 0.000 0.000 0.258 52 L C -0.010 177.036 176.870 0.292 0.000 1.025 52 L CA -0.707 54.239 54.840 0.177 0.000 0.901 52 L CB 1.319 43.619 42.059 0.401 0.000 1.210 52 L HN 0.620 nan 8.230 nan 0.000 0.457 53 R N 0.511 121.086 120.500 0.124 0.000 2.697 53 R HA -0.022 4.318 4.340 0.000 0.000 0.265 53 R C 1.512 177.902 176.300 0.149 0.000 1.009 53 R CA 0.467 56.620 56.100 0.088 0.000 1.099 53 R CB 0.590 30.908 30.300 0.030 0.000 0.965 53 R HN 0.740 nan 8.270 nan 0.000 0.428 54 S N 1.492 117.118 115.700 -0.124 0.000 2.387 54 S HA -0.224 4.246 4.470 0.000 0.000 0.230 54 S C 1.346 175.934 174.600 -0.020 0.000 1.035 54 S CA 1.429 59.344 58.200 -0.475 0.000 1.014 54 S CB -0.165 62.445 63.200 -0.983 0.000 0.836 54 S HN 0.612 nan 8.310 nan 0.000 0.466 55 E N 1.911 122.105 120.200 -0.010 0.000 2.171 55 E HA -0.009 4.341 4.350 0.000 0.000 0.197 55 E C 2.148 178.784 176.600 0.060 0.000 0.997 55 E CA 1.171 57.588 56.400 0.029 0.000 0.810 55 E CB -1.123 28.582 29.700 0.008 0.000 0.738 55 E HN 0.711 nan 8.360 nan 0.000 0.467 56 G N -0.699 108.130 108.800 0.049 0.000 2.534 56 G HA2 -0.106 3.854 3.960 0.000 0.000 0.217 56 G HA3 -0.106 3.854 3.960 0.000 0.000 0.217 56 G C 0.019 174.798 174.900 -0.201 0.000 1.128 56 G CA -0.037 44.997 45.100 -0.111 0.000 0.784 56 G HN 0.065 nan 8.290 nan 0.000 0.542 57 F N 0.135 120.125 119.950 0.067 0.000 2.385 57 F HA 0.344 4.871 4.527 0.000 0.000 0.336 57 F C 1.441 177.307 175.800 0.110 0.000 1.100 57 F CA -1.127 56.938 58.000 0.108 0.000 1.116 57 F CB 1.441 40.575 39.000 0.223 0.000 1.166 57 F HN -0.037 nan 8.300 nan 0.000 0.511 58 E N 1.167 121.514 120.200 0.245 0.000 2.072 58 E HA -0.236 4.114 4.350 0.000 0.000 0.191 58 E C -0.153 176.605 176.600 0.263 0.000 0.985 58 E CA 1.240 57.751 56.400 0.185 0.000 0.801 58 E CB 0.090 29.867 29.700 0.127 0.000 0.750 58 E HN 0.581 nan 8.360 nan 0.000 0.452 59 H N -1.584 117.593 119.070 0.178 0.000 2.600 59 H HA 0.306 4.862 4.556 0.000 0.000 0.357 59 H C -2.070 173.358 175.328 0.167 0.000 1.106 59 H CA -0.863 55.265 56.048 0.134 0.000 1.193 59 H CB 0.751 30.551 29.762 0.064 0.000 1.594 59 H HN 0.011 nan 8.280 nan 0.000 0.526 60 Y N 4.868 125.148 120.300 -0.034 0.000 2.344 60 Y HA 0.348 4.898 4.550 0.000 0.000 0.328 60 Y C -1.062 174.688 175.900 -0.251 0.000 1.067 60 Y CA -0.588 57.377 58.100 -0.226 0.000 1.247 60 Y CB 0.731 39.134 38.460 -0.095 0.000 1.113 60 Y HN 0.649 nan 8.280 nan 0.000 0.465 61 R N 5.083 125.238 120.500 -0.576 0.000 2.388 61 R HA 0.656 4.996 4.340 0.000 0.000 0.314 61 R C -1.777 174.311 176.300 -0.353 0.000 0.959 61 R CA -0.338 55.566 56.100 -0.326 0.000 0.851 61 R CB 1.034 31.150 30.300 -0.307 0.000 1.168 61 R HN 0.698 nan 8.270 nan 0.000 0.472 62 C N 6.068 125.266 119.300 -0.170 0.000 3.319 62 C HA 0.247 4.707 4.460 0.000 0.000 0.258 62 C C 0.570 175.557 174.990 -0.004 0.000 1.068 62 C CA -0.702 58.246 59.018 -0.118 0.000 1.193 62 C CB -0.068 27.590 27.740 -0.137 0.000 1.770 62 C HN 0.945 nan 8.230 nan 0.000 0.604 63 D N 1.974 122.366 120.400 -0.013 0.000 2.092 63 D HA -0.094 4.546 4.640 0.000 0.000 0.193 63 D C 0.967 177.276 176.300 0.015 0.000 0.994 63 D CA 1.287 55.293 54.000 0.010 0.000 0.828 63 D CB 0.123 40.925 40.800 0.003 0.000 0.963 63 D HN 0.760 nan 8.370 nan 0.000 0.450 64 R N 1.172 121.675 120.500 0.005 0.000 2.445 64 R HA 0.404 4.744 4.340 0.000 0.000 0.308 64 R C -0.328 175.980 176.300 0.015 0.000 0.961 64 R CA -0.608 55.498 56.100 0.010 0.000 0.862 64 R CB 1.018 31.320 30.300 0.004 0.000 1.144 64 R HN -0.124 nan 8.270 nan 0.000 0.447 65 N N 2.799 121.514 118.700 0.024 0.000 2.412 65 N HA 0.105 4.845 4.740 0.000 0.000 0.254 65 N C -0.632 174.893 175.510 0.026 0.000 1.232 65 N CA 0.180 53.250 53.050 0.033 0.000 0.880 65 N CB 0.458 38.965 38.487 0.033 0.000 1.076 65 N HN 0.404 nan 8.380 nan 0.000 0.458 66 L N -1.409 119.836 121.223 0.037 0.000 2.582 66 L HA 0.548 4.888 4.340 0.000 0.000 0.257 66 L C -0.906 175.996 176.870 0.054 0.000 0.974 66 L CA -0.892 53.969 54.840 0.034 0.000 0.851 66 L CB 1.787 43.861 42.059 0.026 0.000 1.424 66 L HN 0.161 nan 8.230 nan 0.000 0.412 67 S N 2.559 118.285 115.700 0.045 0.000 2.474 67 S HA 0.718 5.188 4.470 0.000 0.000 0.321 67 S C -0.408 174.241 174.600 0.081 0.000 1.080 67 S CA -0.465 57.769 58.200 0.057 0.000 1.106 67 S CB 1.022 64.232 63.200 0.017 0.000 0.984 67 S HN 0.646 nan 8.310 nan 0.000 0.464 68 M N 3.344 123.028 119.600 0.140 0.000 2.080 68 M HA 0.296 4.776 4.480 0.000 0.000 0.350 68 M C 0.734 177.152 176.300 0.197 0.000 1.143 68 M CA -0.466 54.933 55.300 0.165 0.000 1.064 68 M CB 0.800 33.525 32.600 0.209 0.000 1.429 68 M HN 0.778 nan 8.290 nan 0.000 0.418 69 G N 4.831 113.709 108.800 0.130 0.000 2.378 69 G HA2 0.536 4.496 3.960 0.000 0.000 0.255 69 G HA3 0.536 4.496 3.960 0.000 0.000 0.255 69 G C -0.526 174.472 174.900 0.164 0.000 1.270 69 G CA -0.354 44.819 45.100 0.122 0.000 0.876 69 G HN 0.653 nan 8.290 nan 0.000 0.521 70 M N 2.003 121.724 119.600 0.202 0.000 2.433 70 M HA 0.202 4.682 4.480 0.000 0.000 0.290 70 M C -0.575 175.842 176.300 0.194 0.000 1.173 70 M CA -0.932 54.507 55.300 0.233 0.000 0.905 70 M CB 2.557 35.381 32.600 0.373 0.000 1.692 70 M HN 0.521 nan 8.290 nan 0.000 0.462 71 N N 3.324 122.126 118.700 0.170 0.000 2.399 71 N HA 0.150 4.890 4.740 0.000 0.000 0.259 71 N C 0.561 176.176 175.510 0.174 0.000 1.160 71 N CA 0.132 53.268 53.050 0.142 0.000 0.946 71 N CB 0.632 39.192 38.487 0.121 0.000 1.156 71 N HN 0.733 nan 8.380 nan 0.000 0.489 72 L N 2.996 124.320 121.223 0.168 0.000 2.079 72 L HA -0.133 4.207 4.340 0.000 0.000 0.210 72 L C 2.337 179.297 176.870 0.149 0.000 1.081 72 L CA 1.464 56.415 54.840 0.185 0.000 0.752 72 L CB -0.514 41.635 42.059 0.151 0.000 0.896 72 L HN 0.576 nan 8.230 nan 0.000 0.433 73 G N -0.071 108.802 108.800 0.120 0.000 2.418 73 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 73 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 73 G C 1.383 176.351 174.900 0.113 0.000 1.158 73 G CA 0.703 45.863 45.100 0.101 0.000 0.771 73 G HN 0.327 nan 8.290 nan 0.000 0.545 74 N N 0.077 118.856 118.700 0.133 0.000 2.188 74 N HA -0.046 4.694 4.740 0.000 0.000 0.184 74 N C 2.058 177.687 175.510 0.197 0.000 1.018 74 N CA 0.982 54.126 53.050 0.155 0.000 0.858 74 N CB -0.410 38.169 38.487 0.155 0.000 0.989 74 N HN 0.352 nan 8.380 nan 0.000 0.426 75 M N 0.121 119.849 119.600 0.213 0.000 2.117 75 M HA -0.125 4.355 4.480 0.000 0.000 0.262 75 M C 2.160 178.510 176.300 0.082 0.000 1.065 75 M CA 1.290 56.722 55.300 0.219 0.000 1.114 75 M CB -0.053 32.682 32.600 0.224 0.000 1.361 75 M HN 0.077 nan 8.290 nan 0.000 0.408 76 S N 0.334 116.080 115.700 0.077 0.000 2.368 76 S HA -0.153 4.317 4.470 0.000 0.000 0.225 76 S C 1.763 176.375 174.600 0.020 0.000 1.030 76 S CA 1.458 59.674 58.200 0.027 0.000 0.999 76 S CB -0.182 63.046 63.200 0.045 0.000 0.844 76 S HN 0.525 nan 8.310 nan 0.000 0.459 77 K N 0.319 120.760 120.400 0.069 0.000 2.103 77 K HA -0.071 4.249 4.320 0.000 0.000 0.207 77 K C 2.264 178.923 176.600 0.099 0.000 1.048 77 K CA 1.630 57.967 56.287 0.083 0.000 0.930 77 K CB -0.270 32.300 32.500 0.116 0.000 0.716 77 K HN 0.473 nan 8.250 nan 0.000 0.444 78 M N 0.607 120.294 119.600 0.145 0.000 2.098 78 M HA -0.113 4.367 4.480 0.000 0.000 0.262 78 M C 2.224 178.472 176.300 -0.086 0.000 1.072 78 M CA 1.466 56.864 55.300 0.164 0.000 1.133 78 M CB -0.388 32.467 32.600 0.424 0.000 1.344 78 M HN 0.088 nan 8.290 nan 0.000 0.414 79 L N 0.243 121.383 121.223 -0.139 0.000 2.127 79 L HA -0.217 4.123 4.340 0.000 0.000 0.211 79 L C 2.532 179.137 176.870 -0.443 0.000 1.089 79 L CA 1.186 55.796 54.840 -0.382 0.000 0.757 79 L CB -0.756 41.097 42.059 -0.342 0.000 0.899 79 L HN 0.365 nan 8.230 nan 0.000 0.434 80 K N -0.032 120.225 120.400 -0.239 0.000 2.211 80 K HA -0.191 4.129 4.320 0.000 0.000 0.204 80 K C 1.901 178.373 176.600 -0.212 0.000 1.047 80 K CA 1.395 57.572 56.287 -0.183 0.000 0.935 80 K CB -0.111 32.342 32.500 -0.078 0.000 0.728 80 K HN 0.386 nan 8.250 nan 0.000 0.452 81 C N 0.819 119.967 119.300 -0.254 0.000 2.522 81 C HA 0.256 4.716 4.460 0.000 0.000 0.271 81 C C 1.208 176.005 174.990 -0.321 0.000 1.425 81 C CA -0.374 58.531 59.018 -0.187 0.000 1.751 81 C CB -1.177 26.513 27.740 -0.084 0.000 1.775 81 C HN 0.443 nan 8.230 nan 0.000 0.557 82 A N 0.664 123.049 122.820 -0.725 0.000 2.302 82 A HA 0.601 4.921 4.320 0.000 0.000 0.285 82 A C 0.641 177.985 177.584 -0.400 0.000 1.105 82 A CA 0.251 51.779 52.037 -0.849 0.000 0.816 82 A CB 0.099 18.120 19.000 -1.633 0.000 1.067 82 A HN 0.451 nan 8.150 nan 0.000 0.489 83 G N -0.344 108.309 108.800 -0.245 0.000 2.507 83 G HA2 0.311 4.271 3.960 0.000 0.000 0.271 83 G HA3 0.311 4.271 3.960 0.000 0.000 0.271 83 G C 0.389 175.195 174.900 -0.157 0.000 1.189 83 G CA -0.319 44.693 45.100 -0.146 0.000 0.859 83 G HN 0.863 nan 8.290 nan 0.000 0.542 84 N N -0.198 118.433 118.700 -0.116 0.000 2.244 84 N HA -0.104 4.636 4.740 0.000 0.000 0.183 84 N C 0.971 176.430 175.510 -0.084 0.000 1.016 84 N CA 0.724 53.712 53.050 -0.105 0.000 0.866 84 N CB 0.236 38.676 38.487 -0.078 0.000 0.980 84 N HN 0.489 nan 8.380 nan 0.000 0.430 85 D N 0.551 120.912 120.400 -0.064 0.000 2.349 85 D HA -0.004 4.636 4.640 0.000 0.000 0.224 85 D C -0.380 175.897 176.300 -0.038 0.000 1.029 85 D CA 0.542 54.516 54.000 -0.044 0.000 0.879 85 D CB 0.058 40.841 40.800 -0.028 0.000 0.906 85 D HN 0.219 nan 8.370 nan 0.000 0.528 86 D N 0.741 121.108 120.400 -0.054 0.000 2.382 86 D HA 0.169 4.809 4.640 0.000 0.000 0.245 86 D C 0.559 176.849 176.300 -0.015 0.000 1.120 86 D CA -0.030 53.953 54.000 -0.028 0.000 0.890 86 D CB 1.453 42.228 40.800 -0.042 0.000 1.201 86 D HN 0.034 nan 8.370 nan 0.000 0.433 87 I N 2.839 123.427 120.570 0.030 0.000 2.352 87 I HA 0.193 4.363 4.170 0.000 0.000 0.290 87 I C 0.325 176.499 176.117 0.096 0.000 1.036 87 I CA -0.273 61.053 61.300 0.044 0.000 1.336 87 I CB 0.499 38.529 38.000 0.051 0.000 1.407 87 I HN 0.070 nan 8.210 nan 0.000 0.497 88 I N 5.794 126.416 120.570 0.087 0.000 2.412 88 I HA 0.359 4.529 4.170 0.000 0.000 0.296 88 I C -0.227 175.963 176.117 0.122 0.000 0.987 88 I CA -0.309 61.085 61.300 0.156 0.000 1.180 88 I CB 1.867 39.929 38.000 0.103 0.000 1.340 88 I HN 0.492 nan 8.210 nan 0.000 0.455 89 T N 6.579 121.211 114.554 0.131 0.000 2.841 89 T HA 0.557 4.907 4.350 0.000 0.000 0.285 89 T C -0.213 174.532 174.700 0.075 0.000 0.991 89 T CA -0.392 61.752 62.100 0.073 0.000 0.966 89 T CB 1.434 70.334 68.868 0.054 0.000 0.962 89 T HN 0.265 nan 8.240 nan 0.000 0.438 90 I N 3.573 124.141 120.570 -0.004 0.000 2.321 90 I HA 0.402 4.572 4.170 0.000 0.000 0.291 90 I C 0.186 176.244 176.117 -0.099 0.000 0.998 90 I CA -0.641 60.663 61.300 0.007 0.000 1.227 90 I CB 1.001 38.932 38.000 -0.114 0.000 1.368 90 I HN 0.337 nan 8.210 nan 0.000 0.466 91 K N 5.374 125.718 120.400 -0.093 0.000 2.316 91 K HA 0.887 5.207 4.320 0.000 0.000 0.251 91 K C -1.053 175.471 176.600 -0.127 0.000 0.934 91 K CA -0.781 55.436 56.287 -0.117 0.000 0.802 91 K CB 2.775 35.217 32.500 -0.096 0.000 1.171 91 K HN 0.694 nan 8.250 nan 0.000 0.426 92 A N 2.466 125.221 122.820 -0.108 0.000 2.512 92 A HA 0.250 4.570 4.320 0.000 0.000 0.294 92 A C -1.562 175.980 177.584 -0.070 0.000 1.054 92 A CA -0.959 51.025 52.037 -0.089 0.000 0.756 92 A CB 0.827 19.785 19.000 -0.070 0.000 1.293 92 A HN 0.660 nan 8.150 nan 0.000 0.395 93 D N 2.118 122.482 120.400 -0.060 0.000 2.389 93 D HA 0.110 4.750 4.640 0.000 0.000 0.247 93 D C 0.319 176.598 176.300 -0.036 0.000 1.128 93 D CA 0.039 54.011 54.000 -0.046 0.000 0.884 93 D CB 1.153 41.928 40.800 -0.041 0.000 1.194 93 D HN 0.504 nan 8.370 nan 0.000 0.441 94 D N 1.552 121.933 120.400 -0.031 0.000 2.149 94 D HA -0.117 4.523 4.640 0.000 0.000 0.194 94 D C 1.135 177.425 176.300 -0.017 0.000 1.001 94 D CA 1.118 55.105 54.000 -0.022 0.000 0.849 94 D CB 0.001 40.790 40.800 -0.019 0.000 0.939 94 D HN 0.470 nan 8.370 nan 0.000 0.449 95 G N -0.345 108.444 108.800 -0.018 0.000 2.873 95 G HA2 0.453 4.413 3.960 0.000 0.000 0.340 95 G HA3 0.453 4.413 3.960 0.000 0.000 0.340 95 G C -0.652 174.237 174.900 -0.019 0.000 1.171 95 G CA -0.154 44.936 45.100 -0.015 0.000 1.113 95 G HN 0.134 nan 8.290 nan 0.000 0.471 96 S N 0.730 116.419 115.700 -0.019 0.000 2.595 96 S HA 0.421 4.891 4.470 0.000 0.000 0.270 96 S C -1.065 173.523 174.600 -0.020 0.000 1.145 96 S CA -0.399 57.786 58.200 -0.024 0.000 0.825 96 S CB 1.600 64.779 63.200 -0.035 0.000 1.107 96 S HN 0.560 nan 8.310 nan 0.000 0.461 97 D N 0.887 121.274 120.400 -0.022 0.000 2.571 97 D HA 0.211 4.851 4.640 0.000 0.000 0.239 97 D C 0.110 176.395 176.300 -0.024 0.000 1.267 97 D CA -0.051 53.940 54.000 -0.014 0.000 0.823 97 D CB 0.616 41.411 40.800 -0.008 0.000 1.056 97 D HN 0.311 nan 8.370 nan 0.000 0.494 98 T N -0.438 114.088 114.554 -0.046 0.000 2.906 98 T HA 0.501 4.851 4.350 0.000 0.000 0.295 98 T C -1.579 173.051 174.700 -0.117 0.000 1.061 98 T CA -0.671 61.384 62.100 -0.075 0.000 1.000 98 T CB 2.244 71.064 68.868 -0.079 0.000 1.103 98 T HN -0.070 nan 8.240 nan 0.000 0.486 99 V N 3.509 123.305 119.914 -0.195 0.000 2.656 99 V HA 0.759 4.879 4.120 0.000 0.000 0.307 99 V C -0.498 175.278 176.094 -0.531 0.000 1.051 99 V CA -0.214 61.898 62.300 -0.313 0.000 0.893 99 V CB 2.224 33.866 31.823 -0.301 0.000 0.999 99 V HN 1.064 nan 8.190 nan 0.000 0.426 100 T N 7.457 121.736 114.554 -0.458 0.000 2.824 100 T HA 0.605 4.955 4.350 0.000 0.000 0.280 100 T C -0.802 173.652 174.700 -0.409 0.000 0.995 100 T CA 0.107 61.954 62.100 -0.421 0.000 1.009 100 T CB 0.770 69.514 68.868 -0.206 0.000 0.955 100 T HN 0.456 nan 8.240 nan 0.000 0.452 101 F N 3.356 123.240 119.950 -0.111 0.000 2.427 101 F HA 0.484 5.011 4.527 0.000 0.000 0.348 101 F C 0.277 175.808 175.800 -0.448 0.000 1.125 101 F CA -1.298 56.576 58.000 -0.210 0.000 0.989 101 F CB 1.305 40.199 39.000 -0.177 0.000 1.165 101 F HN 0.105 nan 8.300 nan 0.000 0.442 102 M N 4.500 124.036 119.600 -0.105 0.000 2.180 102 M HA 0.399 4.879 4.480 0.000 0.000 0.350 102 M C -1.176 175.111 176.300 -0.022 0.000 1.125 102 M CA -0.654 54.559 55.300 -0.145 0.000 1.031 102 M CB 0.998 33.589 32.600 -0.015 0.000 1.623 102 M HN 0.295 nan 8.290 nan 0.000 0.451 103 F N 1.367 121.360 119.950 0.071 0.000 2.449 103 F HA 0.527 5.054 4.527 0.000 0.000 0.342 103 F C 0.294 176.113 175.800 0.030 0.000 1.127 103 F CA -1.273 56.736 58.000 0.014 0.000 0.975 103 F CB 1.084 40.063 39.000 -0.036 0.000 1.146 103 F HN 0.540 nan 8.300 nan 0.000 0.444 104 E N 1.568 121.886 120.200 0.197 0.000 2.224 104 E HA 0.489 4.839 4.350 0.000 0.000 0.265 104 E C -0.753 175.897 176.600 0.082 0.000 0.878 104 E CA -0.602 55.868 56.400 0.117 0.000 0.759 104 E CB 1.482 31.232 29.700 0.084 0.000 1.164 104 E HN 0.613 nan 8.360 nan 0.000 0.414 105 S N 3.422 119.162 115.700 0.067 0.000 2.585 105 S HA 0.179 4.649 4.470 0.000 0.000 0.273 105 S C -1.829 172.790 174.600 0.031 0.000 1.339 105 S CA -0.954 57.271 58.200 0.041 0.000 1.028 105 S CB 1.125 64.347 63.200 0.038 0.000 0.906 105 S HN 0.429 nan 8.310 nan 0.000 0.528 106 P HA -0.134 nan 4.420 nan 0.000 0.216 106 P C 1.567 178.876 177.300 0.015 0.000 1.150 106 P CA 1.865 64.974 63.100 0.015 0.000 0.843 106 P CB -0.325 31.379 31.700 0.007 0.000 0.787 107 T N -5.023 109.541 114.554 0.016 0.000 3.067 107 T HA -0.017 4.333 4.350 0.000 0.000 0.261 107 T C 1.093 175.804 174.700 0.018 0.000 1.110 107 T CA 0.355 62.464 62.100 0.015 0.000 1.113 107 T CB -0.670 68.206 68.868 0.013 0.000 0.917 107 T HN 0.171 nan 8.240 nan 0.000 0.499 108 Q N 0.267 120.082 119.800 0.024 0.000 2.385 108 Q HA -0.205 4.135 4.340 0.000 0.000 0.215 108 Q C 0.344 176.361 176.000 0.028 0.000 0.671 108 Q CA 0.982 56.802 55.803 0.028 0.000 1.335 108 Q CB -1.851 26.901 28.738 0.023 0.000 1.425 108 Q HN 0.831 nan 8.270 nan 0.000 0.781 109 D N 1.176 121.591 120.400 0.026 0.000 2.350 109 D HA -0.052 4.588 4.640 0.000 0.000 0.216 109 D C 0.548 176.867 176.300 0.032 0.000 0.968 109 D CA 1.607 55.622 54.000 0.025 0.000 0.894 109 D CB 0.115 40.928 40.800 0.021 0.000 0.909 109 D HN 0.365 nan 8.370 nan 0.000 0.520 110 K N 0.273 120.699 120.400 0.042 0.000 2.507 110 K HA 0.540 4.860 4.320 0.000 0.000 0.251 110 K C -1.624 175.019 176.600 0.073 0.000 0.943 110 K CA -0.691 55.630 56.287 0.057 0.000 0.794 110 K CB 1.456 33.994 32.500 0.063 0.000 1.188 110 K HN 0.013 nan 8.250 nan 0.000 0.428 111 I N 3.259 123.874 120.570 0.075 0.000 2.478 111 I HA 0.563 4.733 4.170 0.000 0.000 0.287 111 I C -0.773 175.401 176.117 0.095 0.000 1.042 111 I CA -1.202 60.146 61.300 0.080 0.000 1.067 111 I CB 2.139 40.168 38.000 0.048 0.000 1.233 111 I HN 0.885 nan 8.210 nan 0.000 0.431 112 A N 4.498 127.397 122.820 0.132 0.000 2.324 112 A HA 0.598 4.918 4.320 0.000 0.000 0.330 112 A C -0.860 176.746 177.584 0.037 0.000 1.165 112 A CA -0.394 51.747 52.037 0.173 0.000 0.813 112 A CB 1.082 20.313 19.000 0.385 0.000 1.197 112 A HN 0.696 nan 8.150 nan 0.000 0.484 113 D N 2.208 122.643 120.400 0.059 0.000 2.375 113 D HA 0.404 5.044 4.640 0.000 0.000 0.259 113 D C -1.692 174.587 176.300 -0.034 0.000 1.235 113 D CA -0.045 53.939 54.000 -0.027 0.000 0.924 113 D CB 0.304 41.069 40.800 -0.059 0.000 1.143 113 D HN 0.204 nan 8.370 nan 0.000 0.529 114 F N 1.785 121.575 119.950 -0.266 0.000 2.405 114 F HA 0.342 4.869 4.527 0.000 0.000 0.355 114 F C 1.029 176.725 175.800 -0.175 0.000 1.121 114 F CA -0.519 57.397 58.000 -0.140 0.000 1.112 114 F CB 1.300 40.282 39.000 -0.029 0.000 1.126 114 F HN 0.068 nan 8.300 nan 0.000 0.481 115 E N 4.050 124.212 120.200 -0.062 0.000 2.179 115 E HA 0.516 4.866 4.350 0.000 0.000 0.275 115 E C -0.798 175.750 176.600 -0.087 0.000 0.945 115 E CA -0.713 55.606 56.400 -0.135 0.000 0.792 115 E CB 2.385 32.009 29.700 -0.126 0.000 1.125 115 E HN 0.573 nan 8.360 nan 0.000 0.397 116 M N 2.098 121.612 119.600 -0.144 0.000 2.572 116 M HA 0.356 4.836 4.480 0.000 0.000 0.299 116 M C -1.276 174.993 176.300 -0.052 0.000 1.205 116 M CA -0.942 54.328 55.300 -0.049 0.000 0.876 116 M CB 1.740 34.343 32.600 0.005 0.000 1.728 116 M HN 0.118 nan 8.290 nan 0.000 0.458 117 K N 3.527 123.926 120.400 -0.002 0.000 2.234 117 K HA 0.460 4.780 4.320 0.000 0.000 0.282 117 K C -0.689 175.926 176.600 0.025 0.000 1.039 117 K CA -0.245 56.043 56.287 0.002 0.000 0.928 117 K CB 0.783 33.291 32.500 0.013 0.000 1.039 117 K HN 0.683 nan 8.250 nan 0.000 0.470 118 L N 3.140 124.374 121.223 0.018 0.000 2.479 118 L HA 0.428 4.768 4.340 0.000 0.000 0.248 118 L C 0.723 177.622 176.870 0.048 0.000 1.205 118 L CA -0.513 54.354 54.840 0.045 0.000 0.817 118 L CB 0.333 42.414 42.059 0.037 0.000 1.162 118 L HN 0.574 nan 8.230 nan 0.000 0.486 119 M N -0.960 118.676 119.600 0.060 0.000 2.593 119 M HA 0.471 4.951 4.480 0.000 0.000 0.290 119 M C -1.428 174.899 176.300 0.046 0.000 1.244 119 M CA -0.871 54.460 55.300 0.051 0.000 0.857 119 M CB 2.058 34.694 32.600 0.060 0.000 1.738 119 M HN 0.273 nan 8.290 nan 0.000 0.461 120 D N 1.614 122.035 120.400 0.035 0.000 2.325 120 D HA 0.572 5.212 4.640 0.000 0.000 0.251 120 D C -1.377 174.940 176.300 0.029 0.000 1.196 120 D CA -0.025 53.991 54.000 0.027 0.000 0.866 120 D CB 0.622 41.434 40.800 0.020 0.000 1.101 120 D HN 0.571 nan 8.370 nan 0.000 0.476 121 I N 2.950 123.536 120.570 0.025 0.000 2.466 121 I HA 0.190 4.360 4.170 0.000 0.000 0.289 121 I C -0.595 175.526 176.117 0.006 0.000 1.026 121 I CA -0.880 60.434 61.300 0.023 0.000 1.078 121 I CB 2.059 40.078 38.000 0.031 0.000 1.249 121 I HN 0.247 nan 8.210 nan 0.000 0.429 122 D N 4.897 125.303 120.400 0.009 0.000 2.522 122 D HA 0.116 4.756 4.640 0.000 0.000 0.218 122 D C 0.225 176.521 176.300 -0.006 0.000 1.149 122 D CA 0.115 54.112 54.000 -0.004 0.000 0.981 122 D CB 0.577 41.382 40.800 0.008 0.000 1.041 122 D HN 0.529 nan 8.370 nan 0.000 0.518 123 S N 1.323 117.001 115.700 -0.037 0.000 2.549 123 S HA 0.032 4.502 4.470 0.000 0.000 0.286 123 S C 0.501 175.085 174.600 -0.027 0.000 1.314 123 S CA -0.558 57.627 58.200 -0.024 0.000 1.062 123 S CB 1.488 64.645 63.200 -0.072 0.000 0.865 123 S HN 0.402 nan 8.310 nan 0.000 0.498 124 E N 2.317 122.542 120.200 0.042 0.000 2.731 124 E HA 0.132 4.482 4.350 0.000 0.000 0.220 124 E C -0.444 176.206 176.600 0.084 0.000 1.087 124 E CA -0.475 55.941 56.400 0.027 0.000 1.020 124 E CB -0.013 29.686 29.700 -0.003 0.000 1.339 124 E HN 0.805 nan 8.360 nan 0.000 0.444 125 H N 2.296 121.327 119.070 -0.065 0.000 2.897 125 H HA 0.125 4.681 4.556 0.000 0.000 0.347 125 H C 0.066 175.345 175.328 -0.081 0.000 1.068 125 H CA 0.041 56.045 56.048 -0.073 0.000 1.426 125 H CB 0.934 30.662 29.762 -0.057 0.000 1.410 125 H HN 0.309 nan 8.280 nan 0.000 0.597 126 L N 1.521 122.727 121.223 -0.028 0.000 2.334 126 L HA 0.376 4.716 4.340 0.000 0.000 0.273 126 L C 0.791 177.610 176.870 -0.085 0.000 1.013 126 L CA -0.949 53.847 54.840 -0.074 0.000 0.816 126 L CB 1.868 43.845 42.059 -0.137 0.000 1.278 126 L HN 0.665 nan 8.230 nan 0.000 0.431 127 G N 2.903 111.664 108.800 -0.066 0.000 2.333 127 G HA2 0.608 4.568 3.960 0.000 0.000 0.290 127 G HA3 0.608 4.568 3.960 0.000 0.000 0.290 127 G C -0.572 174.274 174.900 -0.090 0.000 1.150 127 G CA -0.279 44.786 45.100 -0.059 0.000 0.895 127 G HN 0.443 nan 8.290 nan 0.000 0.444 128 I N 3.653 124.164 120.570 -0.098 0.000 2.410 128 I HA 0.228 4.398 4.170 0.000 0.000 0.286 128 I C -2.045 174.041 176.117 -0.051 0.000 1.009 128 I CA -1.769 59.464 61.300 -0.112 0.000 1.111 128 I CB 2.227 40.103 38.000 -0.207 0.000 1.262 128 I HN 0.306 nan 8.210 nan 0.000 0.443 129 P HA 0.153 nan 4.420 nan 0.000 0.271 129 P C -0.594 176.693 177.300 -0.022 0.000 1.218 129 P CA -0.262 62.816 63.100 -0.036 0.000 0.780 129 P CB 0.589 32.257 31.700 -0.054 0.000 0.901 130 D N 0.543 120.932 120.400 -0.018 0.000 2.504 130 D HA 0.234 4.874 4.640 0.000 0.000 0.243 130 D C 0.432 176.701 176.300 -0.051 0.000 1.203 130 D CA 0.077 54.075 54.000 -0.004 0.000 0.847 130 D CB -0.617 40.184 40.800 0.001 0.000 0.973 130 D HN 0.405 nan 8.370 nan 0.000 0.490 131 A N 0.731 123.476 122.820 -0.125 0.000 2.561 131 A HA 0.096 4.416 4.320 0.000 0.000 0.234 131 A C 0.665 178.032 177.584 -0.361 0.000 1.055 131 A CA 0.067 51.966 52.037 -0.229 0.000 0.756 131 A CB 0.268 19.095 19.000 -0.288 0.000 0.986 131 A HN 0.139 nan 8.150 nan 0.000 0.505 132 E N 0.656 120.707 120.200 -0.249 0.000 2.301 132 E HA 0.493 4.843 4.350 0.000 0.000 0.275 132 E C -1.258 175.183 176.600 -0.265 0.000 1.030 132 E CA 0.011 56.314 56.400 -0.161 0.000 0.852 132 E CB 0.292 29.979 29.700 -0.022 0.000 1.060 132 E HN 0.456 nan 8.360 nan 0.000 0.401 133 Y N 1.673 121.967 120.300 -0.010 0.000 2.354 133 Y HA 0.205 4.755 4.550 0.000 0.000 0.322 133 Y C 1.441 177.390 175.900 0.082 0.000 1.253 133 Y CA -0.084 57.998 58.100 -0.030 0.000 1.272 133 Y CB 0.902 39.331 38.460 -0.052 0.000 1.255 133 Y HN 0.711 nan 8.280 nan 0.000 0.500 134 H N -0.558 118.601 119.070 0.148 0.000 2.428 134 H HA 0.084 4.640 4.556 0.000 0.000 0.296 134 H C -0.200 175.164 175.328 0.061 0.000 1.062 134 H CA 0.740 56.833 56.048 0.075 0.000 1.350 134 H CB 0.414 30.210 29.762 0.057 0.000 1.403 134 H HN 0.358 nan 8.280 nan 0.000 0.533 135 S N 0.324 116.136 115.700 0.186 0.000 2.541 135 S HA 0.514 4.984 4.470 0.000 0.000 0.280 135 S C -0.815 173.798 174.600 0.022 0.000 1.112 135 S CA -0.755 57.493 58.200 0.081 0.000 0.925 135 S CB 2.485 65.716 63.200 0.051 0.000 1.067 135 S HN 0.101 nan 8.310 nan 0.000 0.479 136 I N 1.994 122.555 120.570 -0.015 0.000 2.569 136 I HA 0.476 4.646 4.170 0.000 0.000 0.290 136 I C -1.305 174.767 176.117 -0.076 0.000 1.088 136 I CA -0.866 60.392 61.300 -0.070 0.000 1.047 136 I CB 2.137 40.103 38.000 -0.057 0.000 1.237 136 I HN 0.293 nan 8.210 nan 0.000 0.421 137 V N 6.158 126.004 119.914 -0.113 0.000 2.444 137 V HA 0.489 4.609 4.120 0.000 0.000 0.294 137 V C -0.222 175.793 176.094 -0.131 0.000 1.022 137 V CA -0.644 61.599 62.300 -0.094 0.000 0.850 137 V CB 1.928 33.711 31.823 -0.066 0.000 0.992 137 V HN 0.686 nan 8.190 nan 0.000 0.426 138 R N 6.399 126.841 120.500 -0.097 0.000 2.387 138 R HA 0.890 5.230 4.340 0.000 0.000 0.314 138 R C -0.674 175.584 176.300 -0.070 0.000 0.958 138 R CA -0.424 55.611 56.100 -0.109 0.000 0.846 138 R CB 1.393 31.640 30.300 -0.087 0.000 1.147 138 R HN 0.912 nan 8.270 nan 0.000 0.447 139 M N 1.840 121.391 119.600 -0.081 0.000 2.721 139 M HA 0.578 5.058 4.480 0.000 0.000 0.271 139 M C -2.818 173.472 176.300 -0.017 0.000 1.259 139 M CA -2.543 52.740 55.300 -0.028 0.000 0.835 139 M CB 2.382 34.987 32.600 0.009 0.000 1.689 139 M HN 0.231 nan 8.290 nan 0.000 0.470 140 P HA 0.115 nan 4.420 nan 0.000 0.267 140 P C 0.455 177.800 177.300 0.076 0.000 1.205 140 P CA 0.134 63.256 63.100 0.037 0.000 0.765 140 P CB 0.917 32.640 31.700 0.038 0.000 0.828 141 S N 2.657 118.418 115.700 0.102 0.000 2.370 141 S HA -0.181 4.289 4.470 0.000 0.000 0.226 141 S C 2.211 176.933 174.600 0.204 0.000 1.033 141 S CA 1.558 59.882 58.200 0.206 0.000 1.011 141 S CB -1.794 61.576 63.200 0.283 0.000 0.852 141 S HN 0.524 nan 8.310 nan 0.000 0.457 142 G N 1.573 110.445 108.800 0.120 0.000 2.442 142 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 142 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 142 G C 1.395 176.325 174.900 0.050 0.000 1.141 142 G CA 1.114 46.257 45.100 0.072 0.000 0.763 142 G HN 0.613 nan 8.290 nan 0.000 0.554 143 E N 0.164 120.402 120.200 0.062 0.000 2.051 143 E HA -0.141 4.209 4.350 0.000 0.000 0.192 143 E C 2.009 178.630 176.600 0.036 0.000 0.991 143 E CA 0.845 57.268 56.400 0.038 0.000 0.799 143 E CB -0.597 29.132 29.700 0.048 0.000 0.748 143 E HN 0.308 nan 8.360 nan 0.000 0.449 144 F N 0.544 120.447 119.950 -0.078 0.000 2.171 144 F HA -0.110 4.417 4.527 0.000 0.000 0.300 144 F C 2.492 178.228 175.800 -0.108 0.000 1.090 144 F CA 1.688 59.608 58.000 -0.132 0.000 1.293 144 F CB -0.899 38.058 39.000 -0.072 0.000 1.013 144 F HN 0.108 nan 8.300 nan 0.000 0.486 145 S N -0.031 115.599 115.700 -0.117 0.000 2.402 145 S HA -0.153 4.317 4.470 0.000 0.000 0.229 145 S C 2.242 176.712 174.600 -0.217 0.000 1.021 145 S CA 1.184 59.260 58.200 -0.206 0.000 0.974 145 S CB -0.274 62.897 63.200 -0.048 0.000 0.800 145 S HN 0.489 nan 8.310 nan 0.000 0.484 146 R N 0.119 120.529 120.500 -0.150 0.000 2.090 146 R HA 0.153 4.493 4.340 0.000 0.000 0.228 146 R C 2.256 178.449 176.300 -0.177 0.000 1.110 146 R CA 1.438 57.460 56.100 -0.130 0.000 0.973 146 R CB -0.331 29.923 30.300 -0.077 0.000 0.869 146 R HN 0.454 nan 8.270 nan 0.000 0.440 147 I N 0.019 120.441 120.570 -0.247 0.000 2.179 147 I HA -0.346 3.824 4.170 0.000 0.000 0.242 147 I C 2.262 178.178 176.117 -0.334 0.000 1.088 147 I CA 1.081 62.197 61.300 -0.308 0.000 1.357 147 I CB -0.256 37.461 38.000 -0.472 0.000 1.051 147 I HN 0.276 nan 8.210 nan 0.000 0.409 148 C N 0.588 119.610 119.300 -0.464 0.000 2.453 148 C HA -0.162 4.298 4.460 0.000 0.000 0.277 148 C C 2.859 177.701 174.990 -0.246 0.000 1.262 148 C CA 0.823 59.605 59.018 -0.394 0.000 1.718 148 C CB -0.931 26.471 27.740 -0.564 0.000 2.031 148 C HN 0.468 nan 8.230 nan 0.000 0.480 149 K N 0.943 121.205 120.400 -0.229 0.000 2.032 149 K HA -0.203 4.117 4.320 0.000 0.000 0.209 149 K C 1.432 177.962 176.600 -0.118 0.000 1.048 149 K CA 2.133 58.326 56.287 -0.156 0.000 0.927 149 K CB -0.318 32.100 32.500 -0.135 0.000 0.712 149 K HN 0.375 nan 8.250 nan 0.000 0.441 150 D N 1.031 121.362 120.400 -0.116 0.000 2.097 150 D HA -0.136 4.504 4.640 0.000 0.000 0.195 150 D C 2.085 178.345 176.300 -0.066 0.000 0.989 150 D CA 1.052 55.003 54.000 -0.081 0.000 0.827 150 D CB -0.212 40.543 40.800 -0.075 0.000 0.966 150 D HN 0.235 nan 8.370 nan 0.000 0.456 151 L N 1.047 122.225 121.223 -0.076 0.000 2.083 151 L HA -0.150 4.190 4.340 0.000 0.000 0.209 151 L C 2.470 179.316 176.870 -0.039 0.000 1.083 151 L CA 1.306 56.121 54.840 -0.042 0.000 0.752 151 L CB -0.563 41.481 42.059 -0.025 0.000 0.899 151 L HN 0.065 nan 8.230 nan 0.000 0.433 152 S N -0.875 114.786 115.700 -0.064 0.000 2.442 152 S HA -0.148 4.322 4.470 0.000 0.000 0.236 152 S C 1.975 176.545 174.600 -0.050 0.000 1.007 152 S CA 1.021 59.185 58.200 -0.060 0.000 0.965 152 S CB -0.550 62.598 63.200 -0.087 0.000 0.773 152 S HN 0.541 nan 8.310 nan 0.000 0.504 153 S N 0.692 116.362 115.700 -0.049 0.000 2.607 153 S HA 0.212 4.682 4.470 0.000 0.000 0.224 153 S C 1.427 176.011 174.600 -0.027 0.000 0.969 153 S CA 0.045 58.221 58.200 -0.040 0.000 0.927 153 S CB -0.416 62.760 63.200 -0.040 0.000 0.772 153 S HN 0.489 nan 8.310 nan 0.000 0.533 154 I N 0.575 121.131 120.570 -0.022 0.000 3.883 154 I HA 0.410 4.580 4.170 0.000 0.000 0.305 154 I C 1.292 177.404 176.117 -0.007 0.000 1.247 154 I CA 0.674 61.967 61.300 -0.012 0.000 1.350 154 I CB -0.560 37.437 38.000 -0.005 0.000 1.194 154 I HN 0.486 nan 8.210 nan 0.000 0.441 155 G N 0.206 109.001 108.800 -0.008 0.000 2.600 155 G HA2 0.318 4.278 3.960 0.000 0.000 0.293 155 G HA3 0.318 4.278 3.960 0.000 0.000 0.293 155 G C -0.812 174.085 174.900 -0.005 0.000 1.408 155 G CA -0.229 44.869 45.100 -0.003 0.000 0.782 155 G HN -0.101 nan 8.290 nan 0.000 0.482 156 D N -0.411 119.990 120.400 0.002 0.000 2.346 156 D HA 0.150 4.790 4.640 0.000 0.000 0.206 156 D C 0.561 176.877 176.300 0.026 0.000 1.001 156 D CA 1.036 55.038 54.000 0.002 0.000 0.871 156 D CB 0.697 41.498 40.800 0.002 0.000 0.943 156 D HN 0.233 nan 8.370 nan 0.000 0.518 157 T N 0.684 115.260 114.554 0.037 0.000 2.824 157 T HA 0.394 4.744 4.350 0.000 0.000 0.282 157 T C -0.611 174.137 174.700 0.081 0.000 0.993 157 T CA -0.511 61.626 62.100 0.062 0.000 0.967 157 T CB 2.968 71.862 68.868 0.043 0.000 0.960 157 T HN -0.265 nan 8.240 nan 0.000 0.441 158 V N 4.578 124.572 119.914 0.133 0.000 2.435 158 V HA 0.608 4.728 4.120 0.000 0.000 0.290 158 V C -0.656 175.554 176.094 0.192 0.000 1.030 158 V CA -0.465 61.943 62.300 0.179 0.000 0.881 158 V CB 1.422 33.393 31.823 0.247 0.000 0.983 158 V HN 0.723 nan 8.190 nan 0.000 0.445 159 V N 8.456 128.457 119.914 0.144 0.000 2.350 159 V HA 0.470 4.590 4.120 0.000 0.000 0.276 159 V C 0.054 176.205 176.094 0.095 0.000 1.028 159 V CA -0.331 62.023 62.300 0.090 0.000 0.860 159 V CB 1.337 33.183 31.823 0.038 0.000 0.990 159 V HN 0.698 nan 8.190 nan 0.000 0.453 160 I N 5.213 125.844 120.570 0.102 0.000 2.330 160 I HA 0.455 4.625 4.170 0.000 0.000 0.289 160 I C 0.136 176.213 176.117 -0.067 0.000 1.001 160 I CA 0.005 61.277 61.300 -0.046 0.000 1.193 160 I CB 1.584 39.613 38.000 0.049 0.000 1.345 160 I HN 0.678 nan 8.210 nan 0.000 0.461 161 S N 5.602 121.219 115.700 -0.138 0.000 2.561 161 S HA 0.732 5.202 4.470 0.000 0.000 0.303 161 S C -0.761 173.775 174.600 -0.107 0.000 1.110 161 S CA -0.736 57.415 58.200 -0.082 0.000 1.034 161 S CB 1.878 65.051 63.200 -0.045 0.000 1.010 161 S HN 0.247 nan 8.310 nan 0.000 0.482 162 V N 3.311 123.185 119.914 -0.066 0.000 2.409 162 V HA 0.743 4.864 4.120 0.000 0.000 0.291 162 V C 0.614 176.693 176.094 -0.025 0.000 1.020 162 V CA -0.260 62.006 62.300 -0.058 0.000 0.848 162 V CB 0.821 32.616 31.823 -0.048 0.000 0.990 162 V HN 1.169 nan 8.190 nan 0.000 0.430 163 T N 1.440 115.980 114.554 -0.024 0.000 2.633 163 T HA 0.469 4.819 4.350 0.000 0.000 0.262 163 T C 0.793 175.487 174.700 -0.011 0.000 0.920 163 T CA -0.586 61.507 62.100 -0.013 0.000 1.062 163 T CB 1.540 70.400 68.868 -0.012 0.000 1.390 163 T HN 0.255 nan 8.240 nan 0.000 0.549 164 K N 0.335 120.730 120.400 -0.009 0.000 2.283 164 K HA 0.080 4.400 4.320 0.000 0.000 0.202 164 K C 1.748 178.345 176.600 -0.005 0.000 1.048 164 K CA 0.984 57.266 56.287 -0.007 0.000 0.948 164 K CB -0.097 32.399 32.500 -0.006 0.000 0.742 164 K HN 0.474 nan 8.250 nan 0.000 0.458 165 E N -0.158 120.039 120.200 -0.005 0.000 2.489 165 E HA 0.144 4.494 4.350 0.000 0.000 0.193 165 E C 0.630 177.229 176.600 -0.001 0.000 1.057 165 E CA 0.594 56.993 56.400 -0.002 0.000 0.866 165 E CB 0.361 30.060 29.700 -0.000 0.000 0.916 165 E HN 0.383 nan 8.360 nan 0.000 0.500 166 G N 0.172 108.968 108.800 -0.007 0.000 2.409 166 G HA2 -0.203 3.757 3.960 0.000 0.000 0.421 166 G HA3 -0.203 3.757 3.960 0.000 0.000 0.421 166 G C -1.103 173.778 174.900 -0.031 0.000 1.259 166 G CA -0.358 44.737 45.100 -0.008 0.000 1.011 166 G HN 0.139 nan 8.290 nan 0.000 0.497 167 V N 0.641 120.533 119.914 -0.037 0.000 2.427 167 V HA 0.798 4.918 4.120 0.000 0.000 0.286 167 V C 0.190 176.204 176.094 -0.133 0.000 1.034 167 V CA 0.091 62.317 62.300 -0.124 0.000 0.893 167 V CB 1.240 32.968 31.823 -0.157 0.000 0.982 167 V HN 1.035 nan 8.190 nan 0.000 0.452 168 K N 5.791 126.062 120.400 -0.215 0.000 2.345 168 K HA 0.557 4.877 4.320 0.000 0.000 0.255 168 K C -1.743 174.720 176.600 -0.229 0.000 0.934 168 K CA -0.502 55.716 56.287 -0.116 0.000 0.801 168 K CB 1.380 33.860 32.500 -0.034 0.000 1.137 168 K HN 0.568 nan 8.250 nan 0.000 0.424 169 F N 2.300 122.289 119.950 0.065 0.000 2.375 169 F HA 0.369 4.896 4.527 0.000 0.000 0.361 169 F C -0.099 175.735 175.800 0.055 0.000 1.117 169 F CA -0.429 57.617 58.000 0.077 0.000 1.037 169 F CB 2.040 41.092 39.000 0.087 0.000 1.192 169 F HN 0.364 nan 8.300 nan 0.000 0.452 170 S N 1.435 117.252 115.700 0.195 0.000 2.600 170 S HA 0.820 5.290 4.470 0.000 0.000 0.300 170 S C -0.483 174.182 174.600 0.107 0.000 1.087 170 S CA -0.762 57.511 58.200 0.123 0.000 0.965 170 S CB 2.332 65.576 63.200 0.073 0.000 1.089 170 S HN 0.603 nan 8.310 nan 0.000 0.496 171 T N 0.149 114.747 114.554 0.073 0.000 2.830 171 T HA 0.684 5.034 4.350 0.000 0.000 0.322 171 T C -2.056 172.665 174.700 0.035 0.000 1.501 171 T CA -0.312 61.821 62.100 0.054 0.000 1.036 171 T CB 1.303 70.201 68.868 0.051 0.000 1.379 171 T HN 0.939 nan 8.240 nan 0.000 0.493 172 A N 1.139 123.974 122.820 0.026 0.000 2.475 172 A HA 1.005 5.325 4.320 0.000 0.000 0.301 172 A C 0.009 177.599 177.584 0.011 0.000 1.059 172 A CA -0.058 51.989 52.037 0.017 0.000 0.710 172 A CB 1.703 20.712 19.000 0.015 0.000 1.288 172 A HN 1.407 nan 8.150 nan 0.000 0.408 173 G N -0.474 108.330 108.800 0.007 0.000 2.721 173 G HA2 0.494 4.454 3.960 0.000 0.000 0.296 173 G HA3 0.494 4.454 3.960 0.000 0.000 0.296 173 G C -0.511 174.390 174.900 0.001 0.000 1.383 173 G CA -0.152 44.950 45.100 0.003 0.000 0.788 173 G HN 0.395 nan 8.290 nan 0.000 0.500 174 D N -0.093 120.306 120.400 -0.001 0.000 2.116 174 D HA -0.172 4.468 4.640 0.000 0.000 0.193 174 D C 2.471 178.770 176.300 -0.001 0.000 0.998 174 D CA 1.938 55.938 54.000 -0.002 0.000 0.836 174 D CB -0.120 40.678 40.800 -0.004 0.000 0.951 174 D HN 0.499 nan 8.370 nan 0.000 0.449 175 I N -2.987 117.581 120.570 -0.002 0.000 3.111 175 I HA 0.276 4.446 4.170 0.000 0.000 0.272 175 I C 1.025 177.142 176.117 0.000 0.000 1.268 175 I CA 0.579 61.878 61.300 -0.002 0.000 1.467 175 I CB 0.024 38.022 38.000 -0.004 0.000 1.087 175 I HN 0.026 nan 8.210 nan 0.000 0.467 176 G N 1.007 109.808 108.800 0.002 0.000 2.357 176 G HA2 0.183 4.143 3.960 0.000 0.000 0.289 176 G HA3 0.183 4.143 3.960 0.000 0.000 0.289 176 G C -0.572 174.332 174.900 0.007 0.000 1.302 176 G CA -0.244 44.859 45.100 0.004 0.000 0.936 176 G HN 0.401 nan 8.290 nan 0.000 0.513 177 T N -2.093 112.467 114.554 0.010 0.000 2.952 177 T HA 0.980 5.330 4.350 0.000 0.000 0.286 177 T C 0.017 174.728 174.700 0.018 0.000 1.024 177 T CA 0.365 62.474 62.100 0.015 0.000 1.029 177 T CB 1.906 70.784 68.868 0.017 0.000 1.094 177 T HN 2.438 nan 8.240 nan 0.000 0.515 178 A N 1.989 124.824 122.820 0.027 0.000 2.513 178 A HA 0.717 5.037 4.320 0.000 0.000 0.296 178 A C -1.074 176.541 177.584 0.052 0.000 1.052 178 A CA -1.161 50.895 52.037 0.032 0.000 0.714 178 A CB 0.944 19.959 19.000 0.024 0.000 1.279 178 A HN 1.246 nan 8.150 nan 0.000 0.397 179 N N 0.567 119.302 118.700 0.058 0.000 2.287 179 N HA 0.717 5.457 4.740 0.000 0.000 0.289 179 N C -1.481 174.086 175.510 0.096 0.000 1.066 179 N CA -0.637 52.464 53.050 0.086 0.000 0.841 179 N CB 1.666 40.195 38.487 0.070 0.000 1.599 179 N HN 0.428 nan 8.380 nan 0.000 0.476 180 I N 1.809 122.471 120.570 0.153 0.000 2.410 180 I HA 0.369 4.539 4.170 0.000 0.000 0.286 180 I C -0.822 175.423 176.117 0.213 0.000 1.009 180 I CA -1.238 60.158 61.300 0.160 0.000 1.111 180 I CB 1.820 39.909 38.000 0.148 0.000 1.262 180 I HN 0.336 nan 8.210 nan 0.000 0.443 181 V N 7.407 127.403 119.914 0.136 0.000 2.394 181 V HA 0.462 4.582 4.120 0.000 0.000 0.282 181 V C 0.062 176.223 176.094 0.113 0.000 1.031 181 V CA -0.465 61.902 62.300 0.113 0.000 0.881 181 V CB 1.731 33.592 31.823 0.063 0.000 0.982 181 V HN 0.482 nan 8.190 nan 0.000 0.451 182 L N 6.019 127.318 121.223 0.126 0.000 2.346 182 L HA 0.743 5.083 4.340 0.000 0.000 0.274 182 L C -0.097 176.811 176.870 0.064 0.000 1.007 182 L CA -0.706 54.198 54.840 0.108 0.000 0.818 182 L CB 2.070 44.225 42.059 0.160 0.000 1.284 182 L HN 0.596 nan 8.230 nan 0.000 0.424 183 R N 1.179 121.708 120.500 0.047 0.000 2.799 183 R HA 0.435 4.775 4.340 0.000 0.000 0.270 183 R C -1.320 174.994 176.300 0.024 0.000 1.010 183 R CA -1.034 55.083 56.100 0.029 0.000 0.916 183 R CB 2.206 32.520 30.300 0.023 0.000 1.228 183 R HN 0.539 nan 8.270 nan 0.000 0.469 184 Q N 1.118 120.927 119.800 0.016 0.000 2.299 184 Q HA 0.230 4.570 4.340 0.000 0.000 0.246 184 Q C -0.282 175.724 176.000 0.011 0.000 0.935 184 Q CA -0.494 55.316 55.803 0.012 0.000 0.887 184 Q CB 0.799 29.541 28.738 0.006 0.000 1.223 184 Q HN 0.303 nan 8.270 nan 0.000 0.439 185 N N 0.218 118.924 118.700 0.010 0.000 2.364 185 N HA 0.082 4.822 4.740 0.000 0.000 0.264 185 N C 0.834 176.348 175.510 0.006 0.000 1.263 185 N CA -0.031 53.025 53.050 0.009 0.000 0.959 185 N CB 0.645 39.137 38.487 0.009 0.000 1.204 185 N HN 0.471 nan 8.380 nan 0.000 0.550 186 T N -0.492 114.065 114.554 0.005 0.000 2.881 186 T HA -0.062 4.288 4.350 0.000 0.000 0.270 186 T C 0.867 175.569 174.700 0.003 0.000 1.068 186 T CA 1.387 63.490 62.100 0.004 0.000 1.131 186 T CB -0.078 68.792 68.868 0.003 0.000 0.871 186 T HN 0.782 nan 8.240 nan 0.000 0.479 187 T N -2.019 112.537 114.554 0.003 0.000 2.838 187 T HA 0.716 5.066 4.350 0.000 0.000 0.292 187 T C -1.183 173.519 174.700 0.003 0.000 1.113 187 T CA -0.853 61.248 62.100 0.003 0.000 1.008 187 T CB 1.960 70.830 68.868 0.002 0.000 1.259 187 T HN -0.106 nan 8.240 nan 0.000 0.520 188 V N 0.032 119.948 119.914 0.002 0.000 2.962 188 V HA 0.567 4.687 4.120 0.000 0.000 0.313 188 V C -1.039 175.056 176.094 0.002 0.000 1.099 188 V CA -0.615 61.686 62.300 0.003 0.000 0.971 188 V CB 2.004 33.828 31.823 0.001 0.000 1.028 188 V HN 1.119 nan 8.190 nan 0.000 0.430 189 D N 1.854 122.256 120.400 0.003 0.000 2.466 189 D HA 0.407 5.047 4.640 0.000 0.000 0.271 189 D C -0.478 175.823 176.300 0.002 0.000 1.193 189 D CA -0.485 53.516 54.000 0.003 0.000 1.103 189 D CB 1.287 42.090 40.800 0.004 0.000 1.184 189 D HN 0.442 nan 8.370 nan 0.000 0.593 190 K N 0.073 120.474 120.400 0.002 0.000 2.140 190 K HA 0.247 4.567 4.320 0.000 0.000 0.237 190 K C -1.768 174.833 176.600 0.003 0.000 1.045 190 K CA -1.198 55.090 56.287 0.002 0.000 0.896 190 K CB -0.117 32.385 32.500 0.002 0.000 1.122 190 K HN -0.015 nan 8.250 nan 0.000 0.503 191 P HA -0.193 nan 4.420 nan 0.000 0.231 191 P C 0.166 177.470 177.300 0.008 0.000 1.154 191 P CA 1.039 64.140 63.100 0.003 0.000 0.762 191 P CB 0.019 31.721 31.700 0.003 0.000 0.790 192 E N 0.079 120.284 120.200 0.008 0.000 2.065 192 E HA -0.247 4.103 4.350 0.000 0.000 0.201 192 E C 0.870 177.477 176.600 0.013 0.000 1.016 192 E CA 1.890 58.297 56.400 0.011 0.000 0.818 192 E CB -0.635 29.070 29.700 0.008 0.000 0.749 192 E HN 0.114 nan 8.360 nan 0.000 0.453 193 D N -0.638 119.769 120.400 0.012 0.000 2.785 193 D HA 0.296 4.936 4.640 0.000 0.000 0.324 193 D C -1.386 174.922 176.300 0.013 0.000 1.523 193 D CA -0.015 53.993 54.000 0.014 0.000 0.789 193 D CB 0.840 41.648 40.800 0.014 0.000 1.171 193 D HN 0.397 nan 8.370 nan 0.000 0.447 194 A N 1.304 124.129 122.820 0.008 0.000 2.395 194 A HA 0.482 4.802 4.320 0.000 0.000 0.286 194 A C 0.154 177.740 177.584 0.004 0.000 1.193 194 A CA -0.347 51.692 52.037 0.004 0.000 0.852 194 A CB -0.536 18.463 19.000 -0.001 0.000 1.118 194 A HN 0.478 nan 8.150 nan 0.000 0.524 195 I N 2.008 122.583 120.570 0.009 0.000 2.339 195 I HA 0.678 4.848 4.170 0.000 0.000 0.290 195 I C -0.925 175.194 176.117 0.003 0.000 0.994 195 I CA -0.354 60.953 61.300 0.012 0.000 1.191 195 I CB 1.783 39.802 38.000 0.031 0.000 1.343 195 I HN 0.191 nan 8.210 nan 0.000 0.458 196 V N 7.663 127.572 119.914 -0.008 0.000 2.540 196 V HA 0.539 4.659 4.120 0.000 0.000 0.302 196 V C -0.108 175.975 176.094 -0.018 0.000 1.035 196 V CA -0.433 61.858 62.300 -0.014 0.000 0.873 196 V CB 1.665 33.474 31.823 -0.022 0.000 0.992 196 V HN 0.668 nan 8.190 nan 0.000 0.428 197 I N 3.705 124.267 120.570 -0.013 0.000 2.468 197 I HA 0.426 4.596 4.170 0.000 0.000 0.284 197 I C -0.194 175.916 176.117 -0.012 0.000 1.038 197 I CA -0.344 60.947 61.300 -0.016 0.000 1.083 197 I CB 1.806 39.800 38.000 -0.010 0.000 1.223 197 I HN 0.581 nan 8.210 nan 0.000 0.443 198 E N 6.731 126.923 120.200 -0.014 0.000 2.174 198 E HA 0.462 4.812 4.350 0.000 0.000 0.282 198 E C -0.681 175.924 176.600 0.008 0.000 0.992 198 E CA -0.609 55.790 56.400 -0.003 0.000 0.803 198 E CB 2.034 31.734 29.700 -0.000 0.000 1.090 198 E HN 0.329 nan 8.360 nan 0.000 0.396 199 M N 4.560 124.166 119.600 0.009 0.000 2.060 199 M HA 0.242 4.722 4.480 0.000 0.000 0.275 199 M C -0.640 175.667 176.300 0.011 0.000 0.919 199 M CA -0.357 54.953 55.300 0.016 0.000 0.970 199 M CB 0.819 33.422 32.600 0.005 0.000 1.670 199 M HN 0.460 nan 8.290 nan 0.000 0.440 200 N N 2.095 120.808 118.700 0.021 0.000 2.336 200 N HA 0.087 4.827 4.740 0.000 0.000 0.177 200 N C -0.463 175.012 175.510 -0.059 0.000 1.018 200 N CA 0.685 53.729 53.050 -0.010 0.000 0.878 200 N CB 0.657 39.148 38.487 0.006 0.000 0.997 200 N HN 0.629 nan 8.380 nan 0.000 0.433 201 E N 0.208 120.374 120.200 -0.056 0.000 2.308 201 E HA 0.366 4.716 4.350 0.000 0.000 0.275 201 E C -2.816 173.785 176.600 0.002 0.000 0.890 201 E CA -1.981 54.350 56.400 -0.115 0.000 0.754 201 E CB 2.854 32.298 29.700 -0.426 0.000 1.207 201 E HN -0.098 nan 8.360 nan 0.000 0.426 202 P HA 0.004 nan 4.420 nan 0.000 0.264 202 P C -0.988 176.351 177.300 0.065 0.000 1.193 202 P CA 0.092 63.206 63.100 0.024 0.000 0.763 202 P CB 0.537 32.240 31.700 0.005 0.000 0.810 203 V N 2.508 122.461 119.914 0.065 0.000 2.914 203 V HA 0.699 4.819 4.120 0.000 0.000 0.314 203 V C -0.126 175.992 176.094 0.041 0.000 1.084 203 V CA -0.479 61.870 62.300 0.082 0.000 0.963 203 V CB 2.250 34.136 31.823 0.105 0.000 1.025 203 V HN 0.467 nan 8.190 nan 0.000 0.432 204 S N 3.054 118.777 115.700 0.039 0.000 2.653 204 S HA 0.759 5.229 4.470 0.000 0.000 0.268 204 S C -1.458 173.139 174.600 -0.005 0.000 1.153 204 S CA -0.336 57.871 58.200 0.012 0.000 1.036 204 S CB 0.468 63.667 63.200 -0.000 0.000 1.103 204 S HN 0.608 nan 8.310 nan 0.000 0.466 205 L N 2.557 123.772 121.223 -0.012 0.000 2.393 205 L HA 0.658 4.998 4.340 0.000 0.000 0.260 205 L C -0.443 176.246 176.870 -0.301 0.000 1.002 205 L CA -0.731 54.007 54.840 -0.169 0.000 0.818 205 L CB 2.635 44.606 42.059 -0.147 0.000 1.369 205 L HN 0.512 nan 8.230 nan 0.000 0.412 206 S N 0.898 116.275 115.700 -0.539 0.000 2.472 206 S HA 0.811 5.281 4.470 0.000 0.000 0.303 206 S C -1.126 173.031 174.600 -0.738 0.000 1.099 206 S CA -0.404 57.554 58.200 -0.404 0.000 1.077 206 S CB 1.142 64.223 63.200 -0.197 0.000 1.031 206 S HN 0.265 nan 8.310 nan 0.000 0.487 207 F N 0.445 120.442 119.950 0.079 0.000 2.629 207 F HA 0.661 5.188 4.527 0.000 0.000 0.316 207 F C 0.118 175.967 175.800 0.082 0.000 1.081 207 F CA -1.217 56.835 58.000 0.087 0.000 0.954 207 F CB 1.230 40.298 39.000 0.113 0.000 1.337 207 F HN 0.575 nan 8.300 nan 0.000 0.474 208 A N 1.994 125.000 122.820 0.310 0.000 2.310 208 A HA 0.451 4.771 4.320 0.000 0.000 0.300 208 A C 0.857 178.534 177.584 0.156 0.000 1.269 208 A CA -0.292 51.877 52.037 0.220 0.000 0.909 208 A CB -0.140 19.048 19.000 0.312 0.000 1.144 208 A HN 0.950 nan 8.150 nan 0.000 0.540 209 L N 2.117 123.381 121.223 0.068 0.000 2.129 209 L HA -0.203 4.137 4.340 0.000 0.000 0.212 209 L C 2.775 179.572 176.870 -0.122 0.000 1.087 209 L CA 1.584 56.411 54.840 -0.022 0.000 0.757 209 L CB -0.319 41.721 42.059 -0.032 0.000 0.896 209 L HN 0.918 nan 8.230 nan 0.000 0.434 210 R N -0.562 119.853 120.500 -0.142 0.000 2.105 210 R HA -0.222 4.118 4.340 0.000 0.000 0.239 210 R C 2.214 178.271 176.300 -0.405 0.000 1.135 210 R CA 1.828 57.763 56.100 -0.275 0.000 0.967 210 R CB -0.248 29.851 30.300 -0.334 0.000 0.861 210 R HN 0.312 nan 8.270 nan 0.000 0.442 211 Y N -0.293 119.834 120.300 -0.288 0.000 2.286 211 Y HA -0.060 4.490 4.550 0.000 0.000 0.293 211 Y C 2.491 177.756 175.900 -1.059 0.000 1.124 211 Y CA 0.911 58.689 58.100 -0.536 0.000 1.178 211 Y CB -0.108 38.099 38.460 -0.421 0.000 1.010 211 Y HN -0.046 nan 8.280 nan 0.000 0.536 212 M N -0.022 119.200 119.600 -0.629 0.000 2.080 212 M HA -0.236 4.244 4.480 0.000 0.000 0.260 212 M C 1.537 177.586 176.300 -0.418 0.000 1.068 212 M CA 1.370 56.324 55.300 -0.578 0.000 1.109 212 M CB -1.093 31.378 32.600 -0.214 0.000 1.342 212 M HN 0.294 nan 8.290 nan 0.000 0.405 213 N N 0.026 118.522 118.700 -0.340 0.000 2.364 213 N HA -0.102 4.638 4.740 0.000 0.000 0.183 213 N C 1.836 177.214 175.510 -0.220 0.000 1.022 213 N CA 1.047 53.941 53.050 -0.259 0.000 0.883 213 N CB -0.194 38.162 38.487 -0.218 0.000 0.965 213 N HN 0.292 nan 8.380 nan 0.000 0.438 214 S N -0.323 115.207 115.700 -0.282 0.000 2.425 214 S HA 0.048 4.518 4.470 0.000 0.000 0.225 214 S C 1.522 176.060 174.600 -0.104 0.000 1.024 214 S CA 0.285 58.380 58.200 -0.173 0.000 0.951 214 S CB -0.099 63.009 63.200 -0.153 0.000 0.796 214 S HN 0.103 nan 8.310 nan 0.000 0.498 215 F N 2.651 122.375 119.950 -0.378 0.000 2.134 215 F HA -0.011 4.516 4.527 0.000 0.000 0.299 215 F C 2.871 178.463 175.800 -0.347 0.000 1.097 215 F CA 1.396 58.946 58.000 -0.751 0.000 1.264 215 F CB -1.921 36.778 39.000 -0.502 0.000 1.001 215 F HN 0.343 nan 8.300 nan 0.000 0.479 216 T N -2.135 112.452 114.554 0.055 0.000 3.139 216 T HA -0.137 4.213 4.350 0.000 0.000 0.267 216 T C 1.578 176.236 174.700 -0.070 0.000 1.164 216 T CA 0.652 62.779 62.100 0.044 0.000 1.075 216 T CB -0.328 68.517 68.868 -0.038 0.000 0.904 216 T HN 0.029 nan 8.240 nan 0.000 0.540 217 K N 1.091 121.440 120.400 -0.086 0.000 2.504 217 K HA 0.274 4.594 4.320 0.000 0.000 0.195 217 K C 2.080 178.618 176.600 -0.103 0.000 1.036 217 K CA 0.830 57.076 56.287 -0.069 0.000 0.984 217 K CB -0.400 32.083 32.500 -0.029 0.000 0.788 217 K HN 0.588 nan 8.250 nan 0.000 0.488 218 A N 0.616 123.297 122.820 -0.232 0.000 2.251 218 A HA 0.014 4.334 4.320 0.000 0.000 0.209 218 A C 1.881 179.208 177.584 -0.428 0.000 1.187 218 A CA 0.527 52.347 52.037 -0.363 0.000 0.823 218 A CB -0.390 18.289 19.000 -0.534 0.000 0.846 218 A HN 0.155 nan 8.150 nan 0.000 0.486 219 T N 1.981 116.371 114.554 -0.273 0.000 2.653 219 T HA -0.136 4.214 4.350 0.000 0.000 0.268 219 T C -0.296 174.414 174.700 0.017 0.000 1.035 219 T CA 2.045 64.131 62.100 -0.024 0.000 1.154 219 T CB -1.126 67.770 68.868 0.048 0.000 0.862 219 T HN 0.524 nan 8.240 nan 0.000 0.441 220 P HA 0.064 nan 4.420 nan 0.000 0.228 220 P C 1.342 178.643 177.300 0.003 0.000 1.151 220 P CA 0.707 63.804 63.100 -0.005 0.000 0.770 220 P CB -0.239 31.448 31.700 -0.022 0.000 0.786 221 L N -1.630 119.594 121.223 0.001 0.000 2.240 221 L HA 0.074 4.414 4.340 0.000 0.000 0.211 221 L C 1.217 178.128 176.870 0.068 0.000 1.106 221 L CA 0.694 55.547 54.840 0.022 0.000 0.793 221 L CB 0.014 42.081 42.059 0.012 0.000 0.927 221 L HN 0.017 nan 8.230 nan 0.000 0.446 222 S N -1.746 114.025 115.700 0.119 0.000 2.537 222 S HA 0.207 4.677 4.470 0.000 0.000 0.271 222 S C 0.176 174.854 174.600 0.130 0.000 1.148 222 S CA -0.673 57.604 58.200 0.129 0.000 0.868 222 S CB 1.478 64.783 63.200 0.175 0.000 1.115 222 S HN 0.153 nan 8.310 nan 0.000 0.461 223 E N 0.986 121.234 120.200 0.080 0.000 2.358 223 E HA 0.087 4.437 4.350 0.000 0.000 0.195 223 E C -0.045 176.591 176.600 0.059 0.000 1.010 223 E CA 0.555 56.994 56.400 0.065 0.000 0.856 223 E CB 0.361 30.083 29.700 0.037 0.000 0.795 223 E HN 0.447 nan 8.360 nan 0.000 0.504 224 T N 0.302 114.884 114.554 0.046 0.000 2.893 224 T HA 0.425 4.775 4.350 0.000 0.000 0.291 224 T C -1.251 173.393 174.700 -0.094 0.000 1.028 224 T CA -0.485 61.607 62.100 -0.013 0.000 0.995 224 T CB 2.544 71.393 68.868 -0.033 0.000 1.051 224 T HN -0.164 nan 8.240 nan 0.000 0.470 225 V N 2.570 122.355 119.914 -0.216 0.000 2.823 225 V HA 0.786 4.906 4.120 0.000 0.000 0.312 225 V C -0.892 174.950 176.094 -0.419 0.000 1.072 225 V CA -0.276 61.721 62.300 -0.506 0.000 0.937 225 V CB 2.454 33.871 31.823 -0.677 0.000 1.013 225 V HN 0.977 nan 8.190 nan 0.000 0.430 226 T N 7.294 121.573 114.554 -0.460 0.000 2.812 226 T HA 0.612 4.962 4.350 0.000 0.000 0.282 226 T C -0.583 173.869 174.700 -0.413 0.000 0.990 226 T CA -0.070 61.815 62.100 -0.358 0.000 0.960 226 T CB 0.969 69.671 68.868 -0.275 0.000 0.948 226 T HN 0.503 nan 8.240 nan 0.000 0.438 227 I N 2.521 122.869 120.570 -0.370 0.000 2.355 227 I HA 0.366 4.537 4.170 0.000 0.000 0.288 227 I C 0.144 176.070 176.117 -0.318 0.000 0.999 227 I CA -0.581 60.501 61.300 -0.363 0.000 1.163 227 I CB 1.494 39.295 38.000 -0.333 0.000 1.316 227 I HN 0.470 nan 8.210 nan 0.000 0.454 228 S N 7.354 122.794 115.700 -0.433 0.000 2.442 228 S HA 0.703 5.173 4.470 0.000 0.000 0.297 228 S C -0.382 173.937 174.600 -0.469 0.000 1.131 228 S CA -0.538 57.327 58.200 -0.559 0.000 1.092 228 S CB 1.032 63.555 63.200 -1.128 0.000 0.998 228 S HN 0.337 nan 8.310 nan 0.000 0.478 229 L N 2.447 123.567 121.223 -0.171 0.000 2.381 229 L HA 0.690 5.030 4.340 0.000 0.000 0.268 229 L C -0.271 176.689 176.870 0.151 0.000 0.997 229 L CA -0.308 54.546 54.840 0.024 0.000 0.818 229 L CB 2.233 44.319 42.059 0.045 0.000 1.310 229 L HN 0.532 nan 8.230 nan 0.000 0.416 230 S N -0.877 114.915 115.700 0.154 0.000 2.649 230 S HA 0.139 4.609 4.470 0.000 0.000 0.274 230 S C 0.575 175.182 174.600 0.011 0.000 1.176 230 S CA -0.451 57.724 58.200 -0.041 0.000 0.988 230 S CB 1.881 64.995 63.200 -0.144 0.000 1.071 230 S HN 0.789 nan 8.310 nan 0.000 0.478 231 S N 1.943 117.652 115.700 0.014 0.000 2.400 231 S HA -0.217 4.253 4.470 0.000 0.000 0.234 231 S C 1.272 175.891 174.600 0.032 0.000 1.049 231 S CA 1.726 59.957 58.200 0.051 0.000 1.039 231 S CB -0.582 62.672 63.200 0.090 0.000 0.856 231 S HN 0.952 nan 8.310 nan 0.000 0.465 232 E N 0.696 120.901 120.200 0.008 0.000 2.437 232 E HA 0.712 5.062 4.350 0.000 0.000 0.195 232 E C 0.272 176.887 176.600 0.025 0.000 1.029 232 E CA -0.197 56.211 56.400 0.013 0.000 0.948 232 E CB -0.278 29.424 29.700 0.004 0.000 1.082 232 E HN 0.671 nan 8.360 nan 0.000 0.456 233 L N -1.576 119.686 121.223 0.064 0.000 2.502 233 L HA 0.574 4.914 4.340 0.000 0.000 0.253 233 L C -2.761 174.230 176.870 0.202 0.000 1.070 233 L CA -2.594 52.315 54.840 0.114 0.000 0.871 233 L CB 2.666 44.796 42.059 0.119 0.000 1.487 233 L HN -0.097 nan 8.230 nan 0.000 0.408 234 P HA 0.166 nan 4.420 nan 0.000 0.277 234 P C -0.756 176.711 177.300 0.279 0.000 1.240 234 P CA -0.264 63.024 63.100 0.313 0.000 0.798 234 P CB 1.259 33.126 31.700 0.279 0.000 0.979 235 V N 3.517 123.543 119.914 0.187 0.000 3.051 235 V HA 0.167 4.287 4.120 0.000 0.000 0.306 235 V C -0.513 175.478 176.094 -0.171 0.000 1.083 235 V CA 0.072 62.317 62.300 -0.091 0.000 1.104 235 V CB 0.858 32.379 31.823 -0.504 0.000 1.027 235 V HN 0.167 nan 8.190 nan 0.000 0.483 236 V N 5.973 125.672 119.914 -0.358 0.000 2.483 236 V HA 0.432 4.552 4.120 0.000 0.000 0.297 236 V C -0.469 175.348 176.094 -0.461 0.000 1.027 236 V CA -0.555 61.428 62.300 -0.529 0.000 0.855 236 V CB 1.664 33.085 31.823 -0.670 0.000 0.995 236 V HN 0.628 nan 8.190 nan 0.000 0.424 237 V N 4.524 124.202 119.914 -0.394 0.000 2.326 237 V HA 0.459 4.579 4.120 0.000 0.000 0.281 237 V C -0.062 175.874 176.094 -0.263 0.000 1.015 237 V CA -0.417 61.705 62.300 -0.295 0.000 0.823 237 V CB 1.432 33.232 31.823 -0.038 0.000 1.009 237 V HN 0.984 nan 8.190 nan 0.000 0.436 238 E N 4.114 124.087 120.200 -0.379 0.000 2.195 238 E HA 0.614 4.964 4.350 0.000 0.000 0.271 238 E C -1.888 174.501 176.600 -0.353 0.000 0.923 238 E CA -0.618 55.610 56.400 -0.286 0.000 0.790 238 E CB 1.715 31.230 29.700 -0.308 0.000 1.155 238 E HN 0.580 nan 8.360 nan 0.000 0.402 239 Y N 2.159 122.431 120.300 -0.047 0.000 2.391 239 Y HA 0.344 4.894 4.550 0.000 0.000 0.341 239 Y C -0.057 175.856 175.900 0.023 0.000 0.965 239 Y CA -1.129 56.974 58.100 0.004 0.000 1.067 239 Y CB 1.594 40.089 38.460 0.057 0.000 1.199 239 Y HN 0.274 nan 8.280 nan 0.000 0.450 240 K N 2.136 122.628 120.400 0.153 0.000 2.144 240 K HA 0.442 4.762 4.320 0.000 0.000 0.270 240 K C -0.764 175.902 176.600 0.111 0.000 1.005 240 K CA -0.655 55.707 56.287 0.126 0.000 0.932 240 K CB 1.837 34.380 32.500 0.071 0.000 1.021 240 K HN 0.416 nan 8.250 nan 0.000 0.462 241 V N 3.012 122.976 119.914 0.084 0.000 2.240 241 V HA 0.227 4.347 4.120 0.000 0.000 0.265 241 V C 0.791 176.891 176.094 0.011 0.000 1.073 241 V CA 0.298 62.620 62.300 0.036 0.000 0.857 241 V CB -0.464 31.364 31.823 0.009 0.000 1.114 241 V HN 1.018 nan 8.190 nan 0.000 0.469 242 A N 4.939 127.765 122.820 0.011 0.000 5.295 242 A HA -0.297 4.023 4.320 0.000 0.000 0.313 242 A C 1.193 178.781 177.584 0.006 0.000 1.912 242 A CA 1.726 53.761 52.037 -0.003 0.000 0.714 242 A CB -1.185 17.796 19.000 -0.032 0.000 1.319 242 A HN 0.703 nan 8.150 nan 0.000 0.375 243 E N -0.921 119.276 120.200 -0.006 0.000 2.641 243 E HA 0.329 4.679 4.350 0.000 0.000 0.224 243 E C 1.561 178.164 176.600 0.004 0.000 0.951 243 E CA 0.705 57.108 56.400 0.003 0.000 1.102 243 E CB 0.250 29.948 29.700 -0.003 0.000 1.091 243 E HN 0.667 nan 8.360 nan 0.000 0.507 244 M N -2.814 116.777 119.600 -0.015 0.000 2.441 244 M HA 0.465 4.945 4.480 0.000 0.000 0.244 244 M C 0.856 177.152 176.300 -0.007 0.000 1.122 244 M CA 0.567 55.853 55.300 -0.023 0.000 1.041 244 M CB 1.021 33.569 32.600 -0.087 0.000 1.438 244 M HN -0.026 nan 8.290 nan 0.000 0.484 245 G N 0.543 109.348 108.800 0.009 0.000 2.435 245 G HA2 0.436 4.396 3.960 0.000 0.000 0.228 245 G HA3 0.436 4.396 3.960 0.000 0.000 0.228 245 G C -1.990 172.946 174.900 0.060 0.000 1.198 245 G CA -0.311 44.769 45.100 -0.034 0.000 0.948 245 G HN 0.573 nan 8.290 nan 0.000 0.487 246 Y N -2.151 118.151 120.300 0.004 0.000 2.750 246 Y HA 0.809 5.359 4.550 0.000 0.000 0.335 246 Y C -1.441 174.426 175.900 -0.056 0.000 1.252 246 Y CA -1.596 56.492 58.100 -0.020 0.000 1.064 246 Y CB 1.268 39.705 38.460 -0.039 0.000 1.321 246 Y HN 0.573 nan 8.280 nan 0.000 0.451 247 I N 2.578 123.252 120.570 0.175 0.000 2.497 247 I HA 0.455 4.625 4.170 0.000 0.000 0.284 247 I C -1.067 174.961 176.117 -0.148 0.000 1.060 247 I CA -0.704 60.555 61.300 -0.069 0.000 1.071 247 I CB 1.837 39.724 38.000 -0.188 0.000 1.216 247 I HN 0.603 nan 8.210 nan 0.000 0.442 248 R N 5.450 125.824 120.500 -0.210 0.000 2.445 248 R HA 0.594 4.934 4.340 0.000 0.000 0.308 248 R C -1.627 174.320 176.300 -0.589 0.000 0.961 248 R CA -0.751 55.123 56.100 -0.376 0.000 0.862 248 R CB 2.009 32.122 30.300 -0.313 0.000 1.144 248 R HN 0.352 nan 8.270 nan 0.000 0.447 249 Y N 1.704 121.685 120.300 -0.532 0.000 2.377 249 Y HA 0.366 4.916 4.550 0.000 0.000 0.339 249 Y C -0.581 174.890 175.900 -0.715 0.000 1.011 249 Y CA -0.708 56.960 58.100 -0.720 0.000 1.093 249 Y CB 1.394 38.913 38.460 -1.570 0.000 1.201 249 Y HN 0.422 nan 8.280 nan 0.000 0.455 250 Y N 2.979 123.205 120.300 -0.124 0.000 2.409 250 Y HA 0.604 5.154 4.550 0.000 0.000 0.343 250 Y C -0.979 174.990 175.900 0.115 0.000 0.973 250 Y CA -1.049 57.039 58.100 -0.020 0.000 1.064 250 Y CB 1.871 40.327 38.460 -0.007 0.000 1.207 250 Y HN 0.437 nan 8.280 nan 0.000 0.452 251 L N 3.030 124.422 121.223 0.281 0.000 2.406 251 L HA 0.845 5.185 4.340 0.000 0.000 0.272 251 L C -0.572 176.494 176.870 0.326 0.000 0.980 251 L CA -0.779 54.236 54.840 0.291 0.000 0.831 251 L CB 1.322 43.549 42.059 0.280 0.000 1.253 251 L HN 0.708 nan 8.230 nan 0.000 0.406 252 A N 7.421 130.387 122.820 0.244 0.000 2.450 252 A HA 0.647 4.967 4.320 0.000 0.000 0.255 252 A C -2.353 175.399 177.584 0.280 0.000 1.096 252 A CA -0.867 51.305 52.037 0.225 0.000 0.778 252 A CB -0.587 18.478 19.000 0.109 0.000 1.031 252 A HN 0.602 nan 8.150 nan 0.000 0.494 253 P HA 0.234 nan 4.420 nan 0.000 0.276 253 P C -0.968 176.259 177.300 -0.122 0.000 1.261 253 P CA -0.353 62.656 63.100 -0.151 0.000 0.800 253 P CB 0.729 32.267 31.700 -0.271 0.000 1.066 254 K N 1.394 121.663 120.400 -0.219 0.000 2.281 254 K HA 0.473 4.793 4.320 0.000 0.000 0.272 254 K C 0.080 176.612 176.600 -0.112 0.000 1.048 254 K CA -0.431 55.790 56.287 -0.110 0.000 0.898 254 K CB 0.617 33.067 32.500 -0.083 0.000 1.128 254 K HN 0.419 nan 8.250 nan 0.000 0.460 255 I N 0.000 120.531 120.570 -0.065 0.000 2.984 255 I HA 0.000 4.170 4.170 0.000 0.000 0.288 255 I CA 0.000 61.270 61.300 -0.051 0.000 1.566 255 I CB 0.000 37.978 38.000 -0.036 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494