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 2zvv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLELRLVQGS LLKKVLESIK DLVNDANFDC SSTGFSLQAM DSSHVALVSL DATA SEQUENCE LLRSEGFEHY RCDRNLSMGM NLGNMSKMLK CAGNDDIITI KADDGGDTVT DATA SEQUENCE FMFESPTQDK IADFEMKLMD IDSEHLGIPD AEYHSIVRMP SNEFSRICKD DATA SEQUENCE LSSIGDTVVI SVTKEGVKFS TAGDIGTANI VLRQNTTVDK PEDAIVIEMK DATA SEQUENCE EPVSLSFALR YMNSFTKATP LSDTVTISLS SELPVVVEYK VAEMGYIRYY DATA SEQUENCE LAPKIE 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 0.000 176.264 176.300 -0.060 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 L N 4.107 125.283 121.223 -0.077 0.000 2.333 2 L HA 0.720 5.060 4.340 0.000 0.000 0.280 2 L C -1.231 175.563 176.870 -0.128 0.000 1.004 2 L CA 0.354 55.118 54.840 -0.127 0.000 0.820 2 L CB 1.819 43.808 42.059 -0.117 0.000 1.247 2 L HN 0.789 nan 8.230 nan 0.000 0.416 3 E N 5.494 125.596 120.200 -0.162 0.000 2.432 3 E HA 0.426 4.776 4.350 0.000 0.000 0.272 3 E C -2.011 174.510 176.600 -0.132 0.000 0.937 3 E CA -0.389 55.964 56.400 -0.080 0.000 0.812 3 E CB 0.904 30.635 29.700 0.052 0.000 1.377 3 E HN 0.673 nan 8.360 nan 0.000 0.399 4 L N 4.718 125.828 121.223 -0.188 0.000 2.319 4 L HA 0.605 4.945 4.340 0.000 0.000 0.281 4 L C -0.248 176.668 176.870 0.076 0.000 1.005 4 L CA -0.991 53.708 54.840 -0.235 0.000 0.828 4 L CB 1.358 43.057 42.059 -0.599 0.000 1.227 4 L HN 0.422 nan 8.230 nan 0.000 0.415 5 R N 3.276 123.915 120.500 0.232 0.000 2.295 5 R HA 0.699 5.039 4.340 0.000 0.000 0.324 5 R C -1.441 175.027 176.300 0.280 0.000 0.968 5 R CA -0.617 55.618 56.100 0.225 0.000 0.837 5 R CB 1.667 32.064 30.300 0.162 0.000 1.133 5 R HN 0.501 nan 8.270 nan 0.000 0.450 6 L N 5.274 126.594 121.223 0.161 0.000 2.298 6 L HA 0.308 4.648 4.340 0.000 0.000 0.284 6 L C 0.357 177.216 176.870 -0.019 0.000 1.013 6 L CA -0.439 54.398 54.840 -0.006 0.000 0.824 6 L CB 2.088 44.059 42.059 -0.148 0.000 1.221 6 L HN 0.725 nan 8.230 nan 0.000 0.418 7 V N 2.800 122.698 119.914 -0.028 0.000 2.295 7 V HA -0.181 3.939 4.120 0.000 0.000 0.246 7 V C 1.259 177.324 176.094 -0.048 0.000 1.049 7 V CA 1.550 63.837 62.300 -0.022 0.000 1.024 7 V CB -0.516 31.298 31.823 -0.015 0.000 0.648 7 V HN 0.894 nan 8.190 nan 0.000 0.447 8 Q N 0.467 120.220 119.800 -0.079 0.000 2.678 8 Q HA 0.225 4.565 4.340 0.000 0.000 0.222 8 Q C 1.421 177.357 176.000 -0.107 0.000 1.281 8 Q CA 0.216 55.967 55.803 -0.086 0.000 0.994 8 Q CB 0.551 29.236 28.738 -0.089 0.000 1.452 8 Q HN 0.521 nan 8.270 nan 0.000 0.570 9 G N 1.126 109.864 108.800 -0.103 0.000 2.450 9 G HA2 -0.327 3.633 3.960 0.000 0.000 0.220 9 G HA3 -0.327 3.633 3.960 0.000 0.000 0.220 9 G C 1.408 176.213 174.900 -0.157 0.000 1.130 9 G CA 0.968 45.989 45.100 -0.133 0.000 0.760 9 G HN 0.678 nan 8.290 nan 0.000 0.557 10 S N 0.444 116.061 115.700 -0.138 0.000 2.440 10 S HA -0.022 4.448 4.470 0.000 0.000 0.238 10 S C 2.260 176.796 174.600 -0.107 0.000 1.010 10 S CA 1.044 59.167 58.200 -0.128 0.000 0.972 10 S CB -0.326 62.813 63.200 -0.102 0.000 0.774 10 S HN 0.343 nan 8.310 nan 0.000 0.501 11 L N -0.092 121.069 121.223 -0.103 0.000 2.017 11 L HA -0.031 4.309 4.340 0.000 0.000 0.208 11 L C 2.634 179.461 176.870 -0.072 0.000 1.073 11 L CA 1.077 55.866 54.840 -0.086 0.000 0.745 11 L CB -0.615 41.379 42.059 -0.108 0.000 0.894 11 L HN 0.320 nan 8.230 nan 0.000 0.432 12 L N -0.008 121.158 121.223 -0.094 0.000 2.083 12 L HA -0.192 4.148 4.340 0.000 0.000 0.209 12 L C 2.464 179.286 176.870 -0.080 0.000 1.083 12 L CA 1.760 56.556 54.840 -0.072 0.000 0.752 12 L CB -0.496 41.496 42.059 -0.112 0.000 0.899 12 L HN 0.108 nan 8.230 nan 0.000 0.433 13 K N -0.609 119.716 120.400 -0.125 0.000 2.026 13 K HA -0.172 4.148 4.320 0.000 0.000 0.208 13 K C 2.056 178.613 176.600 -0.071 0.000 1.048 13 K CA 1.675 57.884 56.287 -0.130 0.000 0.929 13 K CB -0.177 32.223 32.500 -0.167 0.000 0.713 13 K HN 0.293 nan 8.250 nan 0.000 0.439 14 K N 0.667 121.031 120.400 -0.059 0.000 2.057 14 K HA -0.111 4.209 4.320 0.000 0.000 0.207 14 K C 2.129 178.726 176.600 -0.005 0.000 1.049 14 K CA 1.215 57.481 56.287 -0.035 0.000 0.931 14 K CB -0.220 32.257 32.500 -0.038 0.000 0.714 14 K HN -0.064 nan 8.250 nan 0.000 0.440 15 V N 1.921 121.843 119.914 0.014 0.000 2.255 15 V HA -0.256 3.864 4.120 0.000 0.000 0.247 15 V C 2.280 178.431 176.094 0.094 0.000 1.051 15 V CA 1.492 63.829 62.300 0.062 0.000 1.018 15 V CB -0.386 31.500 31.823 0.105 0.000 0.641 15 V HN 0.309 nan 8.190 nan 0.000 0.445 16 L N -0.115 121.159 121.223 0.086 0.000 2.046 16 L HA -0.163 4.177 4.340 0.000 0.000 0.208 16 L C 2.563 179.479 176.870 0.077 0.000 1.077 16 L CA 2.085 56.988 54.840 0.106 0.000 0.747 16 L CB -1.258 40.835 42.059 0.057 0.000 0.896 16 L HN 0.447 nan 8.230 nan 0.000 0.432 17 E N 0.007 120.229 120.200 0.037 0.000 2.204 17 E HA -0.154 4.196 4.350 0.000 0.000 0.195 17 E C 2.134 178.762 176.600 0.047 0.000 0.990 17 E CA 1.204 57.619 56.400 0.025 0.000 0.821 17 E CB 0.040 29.736 29.700 -0.007 0.000 0.750 17 E HN 0.483 nan 8.360 nan 0.000 0.477 18 S N -0.794 114.947 115.700 0.070 0.000 2.558 18 S HA 0.035 4.505 4.470 0.000 0.000 0.217 18 S C 1.709 176.444 174.600 0.224 0.000 0.975 18 S CA 0.365 58.637 58.200 0.119 0.000 0.912 18 S CB -0.363 62.898 63.200 0.101 0.000 0.776 18 S HN 0.507 nan 8.310 nan 0.000 0.526 19 I N -1.622 119.055 120.570 0.178 0.000 4.624 19 I HA 0.349 4.519 4.170 0.000 0.000 0.327 19 I C 1.841 178.051 176.117 0.156 0.000 1.295 19 I CA -0.158 61.263 61.300 0.202 0.000 1.267 19 I CB -0.069 38.021 38.000 0.149 0.000 1.249 19 I HN 0.150 nan 8.210 nan 0.000 0.440 20 K N 1.259 121.734 120.400 0.124 0.000 2.152 20 K HA -0.147 4.173 4.320 0.000 0.000 0.206 20 K C 0.827 177.479 176.600 0.087 0.000 1.048 20 K CA 2.106 58.455 56.287 0.103 0.000 0.933 20 K CB -0.363 32.189 32.500 0.086 0.000 0.721 20 K HN 0.269 nan 8.250 nan 0.000 0.447 21 D N 0.405 120.852 120.400 0.079 0.000 2.348 21 D HA -0.027 4.613 4.640 0.000 0.000 0.211 21 D C 1.612 177.948 176.300 0.061 0.000 0.998 21 D CA 0.406 54.436 54.000 0.050 0.000 0.873 21 D CB 0.268 41.079 40.800 0.017 0.000 0.925 21 D HN 0.193 nan 8.370 nan 0.000 0.524 22 L N -0.163 121.132 121.223 0.120 0.000 2.253 22 L HA 0.141 4.481 4.340 0.000 0.000 0.205 22 L C 0.170 177.142 176.870 0.170 0.000 1.078 22 L CA 0.765 55.707 54.840 0.170 0.000 0.805 22 L CB 0.583 42.821 42.059 0.298 0.000 0.963 22 L HN -0.312 nan 8.230 nan 0.000 0.459 23 V N 0.418 120.420 119.914 0.146 0.000 2.588 23 V HA 0.280 4.400 4.120 0.000 0.000 0.304 23 V C 0.392 176.545 176.094 0.097 0.000 1.042 23 V CA -0.527 61.845 62.300 0.121 0.000 0.877 23 V CB 1.625 33.509 31.823 0.102 0.000 0.996 23 V HN 0.201 nan 8.190 nan 0.000 0.425 24 N N 2.092 120.845 118.700 0.089 0.000 2.207 24 N HA 0.004 4.744 4.740 0.000 0.000 0.182 24 N C -0.229 175.333 175.510 0.086 0.000 1.020 24 N CA 1.098 54.197 53.050 0.082 0.000 0.858 24 N CB 0.231 38.761 38.487 0.073 0.000 0.991 24 N HN 0.956 nan 8.380 nan 0.000 0.427 25 D N -1.248 119.199 120.400 0.078 0.000 2.753 25 D HA 0.725 5.365 4.640 0.000 0.000 0.224 25 D C -1.389 174.936 176.300 0.043 0.000 1.213 25 D CA -1.061 52.985 54.000 0.077 0.000 0.833 25 D CB 1.868 42.717 40.800 0.081 0.000 1.607 25 D HN 0.080 nan 8.370 nan 0.000 0.463 26 A N 1.156 123.985 122.820 0.015 0.000 2.601 26 A HA 0.603 4.923 4.320 0.000 0.000 0.291 26 A C -1.520 176.007 177.584 -0.094 0.000 1.075 26 A CA -1.075 50.923 52.037 -0.066 0.000 0.671 26 A CB 1.315 20.213 19.000 -0.171 0.000 1.277 26 A HN 0.509 nan 8.150 nan 0.000 0.417 27 N N 0.186 118.831 118.700 -0.091 0.000 2.499 27 N HA 0.538 5.278 4.740 0.000 0.000 0.281 27 N C -1.573 173.817 175.510 -0.198 0.000 1.098 27 N CA 0.370 53.394 53.050 -0.044 0.000 0.979 27 N CB 0.588 39.078 38.487 0.006 0.000 1.121 27 N HN 0.458 nan 8.380 nan 0.000 0.466 28 F N 0.988 120.906 119.950 -0.053 0.000 2.388 28 F HA 0.212 4.739 4.527 0.000 0.000 0.358 28 F C 0.423 176.123 175.800 -0.168 0.000 1.122 28 F CA -0.746 57.119 58.000 -0.225 0.000 1.056 28 F CB 1.019 39.838 39.000 -0.301 0.000 1.155 28 F HN 0.163 nan 8.300 nan 0.000 0.461 29 D N 3.368 123.750 120.400 -0.030 0.000 2.225 29 D HA 0.307 4.947 4.640 0.000 0.000 0.248 29 D C -0.796 175.531 176.300 0.044 0.000 1.096 29 D CA -0.017 53.999 54.000 0.025 0.000 0.863 29 D CB 1.526 42.355 40.800 0.050 0.000 1.156 29 D HN 0.340 nan 8.370 nan 0.000 0.450 30 C N 2.032 121.389 119.300 0.094 0.000 2.369 30 C HA 0.705 5.165 4.460 0.000 0.000 0.322 30 C C 0.502 175.567 174.990 0.125 0.000 1.258 30 C CA -0.724 58.384 59.018 0.150 0.000 1.487 30 C CB 0.319 28.143 27.740 0.141 0.000 2.165 30 C HN 0.706 nan 8.230 nan 0.000 0.483 31 S N 0.891 116.696 115.700 0.175 0.000 2.732 31 S HA 0.538 5.008 4.470 0.000 0.000 0.293 31 S C 0.651 175.376 174.600 0.208 0.000 1.159 31 S CA 0.133 58.415 58.200 0.137 0.000 0.847 31 S CB 1.156 64.408 63.200 0.086 0.000 1.169 31 S HN 0.970 nan 8.310 nan 0.000 0.501 32 S N -0.190 115.588 115.700 0.129 0.000 2.507 32 S HA -0.072 4.398 4.470 0.000 0.000 0.235 32 S C 1.542 176.112 174.600 -0.051 0.000 0.988 32 S CA 1.322 59.586 58.200 0.106 0.000 0.944 32 S CB -1.280 61.950 63.200 0.051 0.000 0.762 32 S HN 1.090 nan 8.310 nan 0.000 0.526 33 T N -2.727 111.804 114.554 -0.038 0.000 3.037 33 T HA 0.564 4.914 4.350 0.000 0.000 0.252 33 T C 0.882 175.500 174.700 -0.137 0.000 1.073 33 T CA 0.367 62.410 62.100 -0.094 0.000 1.091 33 T CB 0.244 69.096 68.868 -0.027 0.000 0.935 33 T HN 0.816 nan 8.240 nan 0.000 0.488 34 G N 0.449 109.223 108.800 -0.045 0.000 2.316 34 G HA2 0.401 4.361 3.960 0.000 0.000 0.296 34 G HA3 0.401 4.361 3.960 0.000 0.000 0.296 34 G C -2.175 172.914 174.900 0.314 0.000 1.399 34 G CA -1.076 44.064 45.100 0.068 0.000 0.833 34 G HN 0.192 nan 8.290 nan 0.000 0.565 35 F N 2.552 122.633 119.950 0.217 0.000 2.334 35 F HA 0.701 5.228 4.527 0.000 0.000 0.367 35 F C 0.616 176.547 175.800 0.219 0.000 1.115 35 F CA -0.319 57.824 58.000 0.239 0.000 1.116 35 F CB 1.112 40.297 39.000 0.309 0.000 1.230 35 F HN 0.732 nan 8.300 nan 0.000 0.484 36 S N 6.483 122.139 115.700 -0.073 0.000 2.745 36 S HA 0.900 5.370 4.470 0.000 0.000 0.306 36 S C -1.283 173.189 174.600 -0.213 0.000 1.137 36 S CA -0.862 57.278 58.200 -0.101 0.000 0.900 36 S CB 2.121 65.295 63.200 -0.044 0.000 1.176 36 S HN 0.940 nan 8.310 nan 0.000 0.520 37 L N -0.001 121.094 121.223 -0.212 0.000 2.643 37 L HA 0.551 4.891 4.340 0.000 0.000 0.256 37 L C -2.011 174.690 176.870 -0.282 0.000 0.931 37 L CA -0.188 54.457 54.840 -0.324 0.000 0.895 37 L CB 1.939 43.663 42.059 -0.558 0.000 1.430 37 L HN 0.980 nan 8.230 nan 0.000 0.419 38 Q N 3.464 123.049 119.800 -0.357 0.000 2.289 38 Q HA 0.835 5.175 4.340 0.000 0.000 0.270 38 Q C -1.983 173.843 176.000 -0.290 0.000 1.038 38 Q CA -0.360 55.205 55.803 -0.397 0.000 0.812 38 Q CB 2.472 30.807 28.738 -0.671 0.000 1.300 38 Q HN 0.891 nan 8.270 nan 0.000 0.427 39 A N 3.805 126.529 122.820 -0.161 0.000 2.608 39 A HA 0.701 5.021 4.320 0.000 0.000 0.292 39 A C -1.537 176.036 177.584 -0.017 0.000 1.066 39 A CA -0.691 51.306 52.037 -0.066 0.000 0.676 39 A CB 1.731 20.706 19.000 -0.042 0.000 1.277 39 A HN 0.732 nan 8.150 nan 0.000 0.413 40 M N 1.923 121.523 119.600 0.001 0.000 2.598 40 M HA 0.326 4.806 4.480 0.000 0.000 0.317 40 M C -0.134 176.250 176.300 0.140 0.000 1.201 40 M CA -0.869 54.457 55.300 0.043 0.000 0.971 40 M CB 1.505 34.053 32.600 -0.087 0.000 1.657 40 M HN 0.954 nan 8.290 nan 0.000 0.470 41 D N 0.406 120.933 120.400 0.213 0.000 2.384 41 D HA 0.034 4.674 4.640 0.000 0.000 0.244 41 D C 0.858 177.314 176.300 0.260 0.000 1.251 41 D CA 0.017 54.168 54.000 0.251 0.000 0.961 41 D CB 0.542 41.557 40.800 0.359 0.000 1.116 41 D HN 0.727 nan 8.370 nan 0.000 0.484 42 S N -0.113 115.712 115.700 0.209 0.000 2.387 42 S HA -0.245 4.225 4.470 0.000 0.000 0.230 42 S C 1.801 176.477 174.600 0.127 0.000 1.035 42 S CA 1.564 59.859 58.200 0.160 0.000 1.014 42 S CB -0.832 62.431 63.200 0.105 0.000 0.836 42 S HN 0.626 nan 8.310 nan 0.000 0.466 43 S N 0.046 115.846 115.700 0.167 0.000 2.575 43 S HA 0.151 4.621 4.470 0.000 0.000 0.215 43 S C 0.454 175.152 174.600 0.164 0.000 0.966 43 S CA 0.131 58.396 58.200 0.107 0.000 0.911 43 S CB -1.093 62.197 63.200 0.150 0.000 0.780 43 S HN 0.751 nan 8.310 nan 0.000 0.514 44 H N -1.065 118.047 119.070 0.070 0.000 2.899 44 H HA -0.118 4.438 4.556 0.000 0.000 0.282 44 H C 0.432 175.769 175.328 0.014 0.000 1.198 44 H CA 0.319 56.394 56.048 0.044 0.000 1.140 44 H CB -1.813 27.969 29.762 0.034 0.000 1.317 44 H HN 0.378 nan 8.280 nan 0.000 0.375 45 V N -0.918 119.043 119.914 0.079 0.000 2.825 45 V HA 0.229 4.349 4.120 0.000 0.000 0.246 45 V C 1.383 177.411 176.094 -0.109 0.000 1.068 45 V CA 1.295 63.539 62.300 -0.093 0.000 1.088 45 V CB 0.755 32.377 31.823 -0.336 0.000 0.733 45 V HN 0.517 nan 8.190 nan 0.000 0.468 46 A N -0.044 122.768 122.820 -0.014 0.000 2.413 46 A HA 0.844 5.164 4.320 0.000 0.000 0.307 46 A C -1.325 176.380 177.584 0.202 0.000 1.087 46 A CA -0.451 51.690 52.037 0.174 0.000 0.750 46 A CB 2.026 21.263 19.000 0.395 0.000 1.296 46 A HN 0.219 nan 8.150 nan 0.000 0.423 47 L N 1.671 123.029 121.223 0.224 0.000 2.431 47 L HA 0.766 5.106 4.340 0.000 0.000 0.266 47 L C -1.558 175.429 176.870 0.194 0.000 0.978 47 L CA -0.746 54.178 54.840 0.140 0.000 0.822 47 L CB 2.223 44.278 42.059 -0.006 0.000 1.310 47 L HN 0.529 nan 8.230 nan 0.000 0.409 48 V N 2.315 122.290 119.914 0.101 0.000 2.513 48 V HA 0.607 4.727 4.120 0.000 0.000 0.299 48 V C -0.175 175.894 176.094 -0.043 0.000 1.035 48 V CA -0.536 61.771 62.300 0.012 0.000 0.889 48 V CB 1.441 33.263 31.823 -0.002 0.000 0.988 48 V HN 0.736 nan 8.190 nan 0.000 0.440 49 S N 4.453 120.137 115.700 -0.027 0.000 2.707 49 S HA 0.714 5.184 4.470 0.000 0.000 0.312 49 S C -1.116 173.515 174.600 0.053 0.000 1.116 49 S CA -0.459 57.754 58.200 0.021 0.000 1.078 49 S CB 0.884 64.179 63.200 0.157 0.000 0.997 49 S HN 0.731 nan 8.310 nan 0.000 0.477 50 L N 5.664 126.872 121.223 -0.026 0.000 2.334 50 L HA 0.962 5.302 4.340 0.000 0.000 0.276 50 L C -1.604 175.194 176.870 -0.121 0.000 1.014 50 L CA -0.625 54.185 54.840 -0.049 0.000 0.815 50 L CB 1.771 43.802 42.059 -0.047 0.000 1.268 50 L HN 0.650 nan 8.230 nan 0.000 0.428 51 L N 5.283 126.329 121.223 -0.296 0.000 2.543 51 L HA 0.594 4.934 4.340 0.000 0.000 0.265 51 L C -2.053 174.687 176.870 -0.216 0.000 0.945 51 L CA -0.245 54.403 54.840 -0.321 0.000 0.869 51 L CB 1.968 43.655 42.059 -0.620 0.000 1.294 51 L HN 0.589 nan 8.230 nan 0.000 0.405 52 L N 5.647 126.911 121.223 0.068 0.000 2.388 52 L HA 0.549 4.889 4.340 0.000 0.000 0.267 52 L C -0.014 177.023 176.870 0.278 0.000 0.995 52 L CA -0.720 54.227 54.840 0.178 0.000 0.864 52 L CB 1.437 43.729 42.059 0.388 0.000 1.216 52 L HN 0.640 nan 8.230 nan 0.000 0.430 53 R N 0.760 121.321 120.500 0.101 0.000 2.623 53 R HA -0.001 4.339 4.340 0.000 0.000 0.271 53 R C 1.520 177.892 176.300 0.121 0.000 1.043 53 R CA 0.323 56.459 56.100 0.059 0.000 1.083 53 R CB 0.777 31.073 30.300 -0.007 0.000 0.974 53 R HN 0.757 nan 8.270 nan 0.000 0.436 54 S N 1.781 117.378 115.700 -0.172 0.000 2.420 54 S HA -0.230 4.240 4.470 0.000 0.000 0.237 54 S C 1.171 175.734 174.600 -0.062 0.000 1.023 54 S CA 1.535 59.409 58.200 -0.543 0.000 0.991 54 S CB -0.151 62.355 63.200 -1.155 0.000 0.792 54 S HN 0.652 nan 8.310 nan 0.000 0.488 55 E N 1.564 121.749 120.200 -0.026 0.000 2.265 55 E HA 0.066 4.416 4.350 0.000 0.000 0.196 55 E C 2.074 178.702 176.600 0.046 0.000 0.996 55 E CA 0.930 57.337 56.400 0.011 0.000 0.832 55 E CB -0.774 28.920 29.700 -0.010 0.000 0.756 55 E HN 0.717 nan 8.360 nan 0.000 0.491 56 G N -0.430 108.400 108.800 0.049 0.000 2.813 56 G HA2 -0.012 3.948 3.960 0.000 0.000 0.209 56 G HA3 -0.012 3.948 3.960 0.000 0.000 0.209 56 G C -0.078 174.726 174.900 -0.160 0.000 1.150 56 G CA -0.237 44.809 45.100 -0.089 0.000 0.785 56 G HN 0.025 nan 8.290 nan 0.000 0.535 57 F N -0.026 119.942 119.950 0.031 0.000 2.399 57 F HA 0.370 4.897 4.527 0.000 0.000 0.334 57 F C 1.395 177.242 175.800 0.078 0.000 1.097 57 F CA -1.004 57.044 58.000 0.080 0.000 1.076 57 F CB 1.853 40.974 39.000 0.201 0.000 1.162 57 F HN 0.081 nan 8.300 nan 0.000 0.495 58 E N 0.889 121.235 120.200 0.244 0.000 2.072 58 E HA -0.188 4.162 4.350 0.000 0.000 0.191 58 E C -0.236 176.517 176.600 0.255 0.000 0.985 58 E CA 0.998 57.509 56.400 0.186 0.000 0.801 58 E CB 0.151 29.932 29.700 0.135 0.000 0.750 58 E HN 0.648 nan 8.360 nan 0.000 0.452 59 H N -1.578 117.602 119.070 0.183 0.000 2.600 59 H HA 0.320 4.876 4.556 0.000 0.000 0.357 59 H C -2.094 173.336 175.328 0.169 0.000 1.106 59 H CA -0.780 55.351 56.048 0.138 0.000 1.193 59 H CB 1.146 30.950 29.762 0.070 0.000 1.594 59 H HN 0.059 nan 8.280 nan 0.000 0.526 60 Y N 4.855 124.876 120.300 -0.465 0.000 2.317 60 Y HA 0.301 4.851 4.550 0.000 0.000 0.329 60 Y C -1.290 174.359 175.900 -0.419 0.000 1.101 60 Y CA -0.674 57.197 58.100 -0.381 0.000 1.228 60 Y CB 0.664 38.970 38.460 -0.258 0.000 1.123 60 Y HN 0.658 nan 8.280 nan 0.000 0.457 61 R N 5.430 125.636 120.500 -0.489 0.000 2.409 61 R HA 0.672 5.012 4.340 0.000 0.000 0.313 61 R C -1.975 174.155 176.300 -0.284 0.000 0.953 61 R CA -0.388 55.545 56.100 -0.278 0.000 0.849 61 R CB 1.028 31.232 30.300 -0.160 0.000 1.171 61 R HN 0.693 nan 8.270 nan 0.000 0.458 62 C N 5.898 125.101 119.300 -0.163 0.000 2.801 62 C HA 0.308 4.768 4.460 0.000 0.000 0.296 62 C C 0.585 175.558 174.990 -0.029 0.000 1.054 62 C CA -0.714 58.234 59.018 -0.117 0.000 1.442 62 C CB 0.391 28.080 27.740 -0.086 0.000 1.860 62 C HN 0.934 nan 8.230 nan 0.000 0.459 63 D N 1.834 122.215 120.400 -0.032 0.000 2.178 63 D HA -0.055 4.585 4.640 0.000 0.000 0.201 63 D C 1.002 177.301 176.300 -0.001 0.000 0.980 63 D CA 1.226 55.220 54.000 -0.011 0.000 0.842 63 D CB 0.235 41.027 40.800 -0.013 0.000 0.948 63 D HN 0.710 nan 8.370 nan 0.000 0.472 64 R N -0.022 120.477 120.500 -0.002 0.000 2.771 64 R HA 0.291 4.631 4.340 0.000 0.000 0.274 64 R C -1.202 175.105 176.300 0.013 0.000 0.987 64 R CA -0.621 55.483 56.100 0.005 0.000 0.908 64 R CB 1.423 31.723 30.300 0.001 0.000 1.213 64 R HN -0.192 nan 8.270 nan 0.000 0.468 65 N N 2.551 121.262 118.700 0.020 0.000 2.497 65 N HA 0.271 5.011 4.740 0.000 0.000 0.268 65 N C -0.953 174.570 175.510 0.023 0.000 1.171 65 N CA -0.177 52.890 53.050 0.029 0.000 0.948 65 N CB 0.695 39.200 38.487 0.028 0.000 1.069 65 N HN 0.300 nan 8.380 nan 0.000 0.460 66 L N -1.083 120.158 121.223 0.031 0.000 2.469 66 L HA 0.721 5.061 4.340 0.000 0.000 0.256 66 L C -0.825 176.071 176.870 0.043 0.000 1.006 66 L CA -0.844 54.012 54.840 0.028 0.000 0.832 66 L CB 1.978 44.049 42.059 0.021 0.000 1.421 66 L HN 0.165 nan 8.230 nan 0.000 0.410 67 S N 1.744 117.466 115.700 0.037 0.000 2.552 67 S HA 0.759 5.229 4.470 0.000 0.000 0.314 67 S C -0.625 174.016 174.600 0.070 0.000 1.099 67 S CA -0.479 57.751 58.200 0.050 0.000 1.070 67 S CB 1.176 64.385 63.200 0.016 0.000 0.998 67 S HN 0.631 nan 8.310 nan 0.000 0.474 68 M N 3.021 122.695 119.600 0.123 0.000 2.066 68 M HA 0.367 4.847 4.480 0.000 0.000 0.340 68 M C 0.557 176.967 176.300 0.184 0.000 1.053 68 M CA -0.529 54.858 55.300 0.144 0.000 0.983 68 M CB 1.315 34.020 32.600 0.175 0.000 1.520 68 M HN 0.750 nan 8.290 nan 0.000 0.428 69 G N 5.974 114.850 108.800 0.127 0.000 2.333 69 G HA2 0.681 4.641 3.960 0.000 0.000 0.290 69 G HA3 0.681 4.641 3.960 0.000 0.000 0.290 69 G C -0.445 174.551 174.900 0.160 0.000 1.150 69 G CA -0.566 44.607 45.100 0.122 0.000 0.895 69 G HN 0.784 nan 8.290 nan 0.000 0.444 70 M N 1.521 121.244 119.600 0.206 0.000 2.470 70 M HA 0.423 4.903 4.480 0.000 0.000 0.285 70 M C -0.966 175.456 176.300 0.203 0.000 1.213 70 M CA -1.220 54.215 55.300 0.226 0.000 0.901 70 M CB 2.141 34.926 32.600 0.308 0.000 1.718 70 M HN 0.311 nan 8.290 nan 0.000 0.469 71 N N 2.423 121.227 118.700 0.173 0.000 2.416 71 N HA 0.194 4.934 4.740 0.000 0.000 0.265 71 N C 0.338 175.954 175.510 0.177 0.000 1.195 71 N CA 0.002 53.140 53.050 0.147 0.000 0.943 71 N CB 0.724 39.284 38.487 0.123 0.000 1.115 71 N HN 0.885 nan 8.380 nan 0.000 0.481 72 L N 2.954 124.279 121.223 0.171 0.000 2.201 72 L HA -0.040 4.300 4.340 0.000 0.000 0.212 72 L C 2.292 179.244 176.870 0.137 0.000 1.105 72 L CA 1.067 56.018 54.840 0.186 0.000 0.775 72 L CB -0.441 41.719 42.059 0.169 0.000 0.913 72 L HN 0.573 nan 8.230 nan 0.000 0.440 73 G N 0.191 109.058 108.800 0.112 0.000 2.402 73 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 73 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 73 G C 1.388 176.344 174.900 0.093 0.000 1.162 73 G CA 0.594 45.747 45.100 0.088 0.000 0.777 73 G HN 0.319 nan 8.290 nan 0.000 0.539 74 N N 0.139 118.908 118.700 0.115 0.000 2.142 74 N HA -0.042 4.698 4.740 0.000 0.000 0.186 74 N C 2.062 177.660 175.510 0.146 0.000 1.023 74 N CA 0.994 54.122 53.050 0.131 0.000 0.852 74 N CB -0.466 38.108 38.487 0.145 0.000 0.998 74 N HN 0.325 nan 8.380 nan 0.000 0.424 75 M N 0.263 119.958 119.600 0.157 0.000 2.159 75 M HA -0.141 4.339 4.480 0.000 0.000 0.263 75 M C 2.136 178.429 176.300 -0.012 0.000 1.063 75 M CA 1.329 56.694 55.300 0.109 0.000 1.110 75 M CB -0.049 32.648 32.600 0.161 0.000 1.374 75 M HN 0.112 nan 8.290 nan 0.000 0.411 76 S N 0.310 116.029 115.700 0.031 0.000 2.368 76 S HA -0.154 4.316 4.470 0.000 0.000 0.224 76 S C 1.761 176.352 174.600 -0.014 0.000 1.029 76 S CA 1.484 59.681 58.200 -0.005 0.000 0.988 76 S CB -0.175 63.042 63.200 0.028 0.000 0.838 76 S HN 0.550 nan 8.310 nan 0.000 0.462 77 K N 0.283 120.703 120.400 0.034 0.000 2.097 77 K HA -0.046 4.274 4.320 0.000 0.000 0.206 77 K C 2.278 178.914 176.600 0.060 0.000 1.049 77 K CA 1.633 57.952 56.287 0.053 0.000 0.933 77 K CB -0.242 32.312 32.500 0.090 0.000 0.717 77 K HN 0.467 nan 8.250 nan 0.000 0.442 78 M N 0.565 120.206 119.600 0.069 0.000 2.098 78 M HA -0.115 4.365 4.480 0.000 0.000 0.262 78 M C 2.150 178.350 176.300 -0.167 0.000 1.072 78 M CA 1.469 56.800 55.300 0.051 0.000 1.133 78 M CB -0.357 32.362 32.600 0.197 0.000 1.344 78 M HN 0.107 nan 8.290 nan 0.000 0.414 79 L N 0.028 121.117 121.223 -0.223 0.000 2.191 79 L HA -0.205 4.135 4.340 0.000 0.000 0.212 79 L C 2.266 178.909 176.870 -0.379 0.000 1.103 79 L CA 1.195 55.813 54.840 -0.370 0.000 0.769 79 L CB -0.803 41.055 42.059 -0.336 0.000 0.908 79 L HN 0.348 nan 8.230 nan 0.000 0.438 80 K N -0.493 119.776 120.400 -0.218 0.000 2.280 80 K HA -0.127 4.193 4.320 0.000 0.000 0.202 80 K C 2.019 178.508 176.600 -0.185 0.000 1.047 80 K CA 1.140 57.327 56.287 -0.166 0.000 0.942 80 K CB -0.194 32.260 32.500 -0.076 0.000 0.739 80 K HN 0.398 nan 8.250 nan 0.000 0.457 81 C N 0.807 119.980 119.300 -0.211 0.000 2.481 81 C HA 0.169 4.629 4.460 0.000 0.000 0.275 81 C C 1.366 176.172 174.990 -0.307 0.000 1.419 81 C CA -0.726 58.207 59.018 -0.142 0.000 1.773 81 C CB -0.933 26.812 27.740 0.007 0.000 1.862 81 C HN 0.345 nan 8.230 nan 0.000 0.530 82 A N 0.835 123.199 122.820 -0.760 0.000 2.371 82 A HA 0.547 4.867 4.320 0.000 0.000 0.257 82 A C 0.715 178.014 177.584 -0.476 0.000 1.089 82 A CA 0.356 51.774 52.037 -1.033 0.000 0.794 82 A CB 0.038 17.940 19.000 -1.830 0.000 1.029 82 A HN 0.480 nan 8.150 nan 0.000 0.488 83 G N 0.209 108.822 108.800 -0.312 0.000 2.503 83 G HA2 0.299 4.259 3.960 0.000 0.000 0.257 83 G HA3 0.299 4.259 3.960 0.000 0.000 0.257 83 G C 0.391 175.179 174.900 -0.186 0.000 1.214 83 G CA -0.347 44.645 45.100 -0.180 0.000 0.839 83 G HN 0.857 nan 8.290 nan 0.000 0.559 84 N N -0.005 118.614 118.700 -0.135 0.000 2.443 84 N HA -0.077 4.663 4.740 0.000 0.000 0.184 84 N C 0.694 176.146 175.510 -0.098 0.000 1.037 84 N CA 0.785 53.764 53.050 -0.119 0.000 0.896 84 N CB 0.315 38.749 38.487 -0.088 0.000 0.959 84 N HN 0.450 nan 8.380 nan 0.000 0.442 85 D N -0.151 120.200 120.400 -0.083 0.000 2.398 85 D HA 0.047 4.687 4.640 0.000 0.000 0.210 85 D C -0.437 175.831 176.300 -0.054 0.000 1.094 85 D CA 0.167 54.132 54.000 -0.059 0.000 0.839 85 D CB 0.211 40.987 40.800 -0.040 0.000 0.963 85 D HN 0.146 nan 8.370 nan 0.000 0.506 86 D N 1.032 121.386 120.400 -0.077 0.000 2.399 86 D HA 0.080 4.720 4.640 0.000 0.000 0.241 86 D C 0.676 176.956 176.300 -0.034 0.000 1.133 86 D CA -0.014 53.956 54.000 -0.049 0.000 0.890 86 D CB 1.444 42.193 40.800 -0.084 0.000 1.201 86 D HN -0.053 nan 8.370 nan 0.000 0.432 87 I N 2.803 123.384 120.570 0.017 0.000 2.352 87 I HA 0.215 4.385 4.170 0.000 0.000 0.290 87 I C 0.569 176.737 176.117 0.085 0.000 1.036 87 I CA -0.249 61.070 61.300 0.032 0.000 1.336 87 I CB 0.083 38.108 38.000 0.042 0.000 1.407 87 I HN 0.144 nan 8.210 nan 0.000 0.497 88 I N 5.947 126.563 120.570 0.077 0.000 2.354 88 I HA 0.277 4.447 4.170 0.000 0.000 0.292 88 I C 0.082 176.288 176.117 0.149 0.000 0.989 88 I CA -0.223 61.176 61.300 0.165 0.000 1.188 88 I CB 1.681 39.745 38.000 0.108 0.000 1.342 88 I HN 0.490 nan 8.210 nan 0.000 0.457 89 T N 7.032 121.686 114.554 0.167 0.000 2.792 89 T HA 0.561 4.911 4.350 0.000 0.000 0.280 89 T C -0.135 174.627 174.700 0.104 0.000 0.990 89 T CA -0.368 61.798 62.100 0.109 0.000 0.960 89 T CB 1.162 70.070 68.868 0.066 0.000 0.939 89 T HN 0.261 nan 8.240 nan 0.000 0.439 90 I N 3.627 124.226 120.570 0.049 0.000 2.321 90 I HA 0.408 4.578 4.170 0.000 0.000 0.291 90 I C 0.212 176.276 176.117 -0.088 0.000 0.998 90 I CA -0.627 60.673 61.300 0.000 0.000 1.227 90 I CB 0.991 38.962 38.000 -0.049 0.000 1.368 90 I HN 0.316 nan 8.210 nan 0.000 0.466 91 K N 5.549 125.870 120.400 -0.131 0.000 2.345 91 K HA 0.871 5.191 4.320 0.000 0.000 0.255 91 K C -1.118 175.398 176.600 -0.141 0.000 0.934 91 K CA -0.698 55.517 56.287 -0.120 0.000 0.801 91 K CB 2.706 35.147 32.500 -0.098 0.000 1.137 91 K HN 0.703 nan 8.250 nan 0.000 0.424 92 A N 2.612 125.369 122.820 -0.105 0.000 2.517 92 A HA 0.388 4.708 4.320 0.000 0.000 0.297 92 A C -1.649 175.897 177.584 -0.063 0.000 1.050 92 A CA -0.957 51.026 52.037 -0.089 0.000 0.694 92 A CB 1.099 20.053 19.000 -0.076 0.000 1.277 92 A HN 0.630 nan 8.150 nan 0.000 0.400 93 D N 1.548 121.915 120.400 -0.054 0.000 2.210 93 D HA 0.267 4.907 4.640 0.000 0.000 0.249 93 D C 0.089 176.372 176.300 -0.029 0.000 1.062 93 D CA -0.234 53.743 54.000 -0.039 0.000 0.891 93 D CB 1.518 42.296 40.800 -0.037 0.000 1.186 93 D HN 0.469 nan 8.370 nan 0.000 0.432 94 D N 1.629 122.015 120.400 -0.023 0.000 2.133 94 D HA -0.112 4.528 4.640 0.000 0.000 0.195 94 D C 1.679 177.972 176.300 -0.012 0.000 0.997 94 D CA 1.066 55.057 54.000 -0.015 0.000 0.840 94 D CB -0.096 40.697 40.800 -0.013 0.000 0.947 94 D HN 0.568 nan 8.370 nan 0.000 0.452 95 G N -0.015 108.777 108.800 -0.014 0.000 3.379 95 G HA2 0.335 4.295 3.960 0.000 0.000 0.253 95 G HA3 0.335 4.295 3.960 0.000 0.000 0.253 95 G C 0.695 175.587 174.900 -0.013 0.000 1.262 95 G CA 0.009 45.102 45.100 -0.011 0.000 0.959 95 G HN 0.291 nan 8.290 nan 0.000 0.524 96 G N -0.288 108.502 108.800 -0.016 0.000 2.432 96 G HA2 0.297 4.257 3.960 0.000 0.000 0.239 96 G HA3 0.297 4.257 3.960 0.000 0.000 0.239 96 G C 0.191 175.083 174.900 -0.014 0.000 1.291 96 G CA -0.040 45.048 45.100 -0.021 0.000 0.863 96 G HN 0.233 nan 8.290 nan 0.000 0.560 97 D N -0.848 119.541 120.400 -0.018 0.000 2.455 97 D HA 0.112 4.752 4.640 0.000 0.000 0.228 97 D C 1.431 177.723 176.300 -0.013 0.000 1.070 97 D CA 1.070 55.063 54.000 -0.011 0.000 0.881 97 D CB 0.707 41.499 40.800 -0.012 0.000 1.087 97 D HN 0.573 nan 8.370 nan 0.000 0.498 98 T N -2.688 111.846 114.554 -0.033 0.000 2.838 98 T HA 0.616 4.966 4.350 0.000 0.000 0.292 98 T C -1.044 173.597 174.700 -0.099 0.000 1.113 98 T CA -0.877 61.191 62.100 -0.053 0.000 1.008 98 T CB 1.702 70.535 68.868 -0.059 0.000 1.259 98 T HN -0.146 nan 8.240 nan 0.000 0.520 99 V N 0.193 120.003 119.914 -0.174 0.000 2.735 99 V HA 0.737 4.857 4.120 0.000 0.000 0.310 99 V C -0.990 174.807 176.094 -0.495 0.000 1.061 99 V CA -0.274 61.835 62.300 -0.318 0.000 0.913 99 V CB 2.187 33.790 31.823 -0.367 0.000 1.005 99 V HN 1.209 nan 8.190 nan 0.000 0.428 100 T N 7.136 121.400 114.554 -0.483 0.000 2.797 100 T HA 0.629 4.979 4.350 0.000 0.000 0.279 100 T C -0.944 173.465 174.700 -0.483 0.000 0.991 100 T CA 0.111 61.958 62.100 -0.421 0.000 0.979 100 T CB 0.769 69.514 68.868 -0.205 0.000 0.943 100 T HN 0.443 nan 8.240 nan 0.000 0.444 101 F N 3.439 123.335 119.950 -0.091 0.000 2.426 101 F HA 0.529 5.056 4.527 0.000 0.000 0.348 101 F C 0.325 175.911 175.800 -0.356 0.000 1.124 101 F CA -1.231 56.670 58.000 -0.164 0.000 1.008 101 F CB 1.283 40.189 39.000 -0.157 0.000 1.139 101 F HN 0.101 nan 8.300 nan 0.000 0.452 102 M N 4.325 123.901 119.600 -0.039 0.000 2.268 102 M HA 0.399 4.879 4.480 0.000 0.000 0.344 102 M C -1.213 175.141 176.300 0.089 0.000 1.106 102 M CA -0.678 54.575 55.300 -0.078 0.000 1.010 102 M CB 1.148 33.751 32.600 0.005 0.000 1.649 102 M HN 0.309 nan 8.290 nan 0.000 0.443 103 F N 1.824 121.822 119.950 0.081 0.000 2.403 103 F HA 0.461 4.988 4.527 0.000 0.000 0.355 103 F C 0.372 176.192 175.800 0.033 0.000 1.119 103 F CA -1.116 56.898 58.000 0.023 0.000 1.007 103 F CB 0.857 39.846 39.000 -0.019 0.000 1.194 103 F HN 0.497 nan 8.300 nan 0.000 0.443 104 E N 1.368 121.686 120.200 0.197 0.000 2.158 104 E HA 0.394 4.744 4.350 0.000 0.000 0.271 104 E C -0.526 176.120 176.600 0.077 0.000 0.911 104 E CA -0.730 55.737 56.400 0.112 0.000 0.767 104 E CB 1.849 31.594 29.700 0.074 0.000 1.120 104 E HN 0.561 nan 8.360 nan 0.000 0.405 105 S N 2.819 118.556 115.700 0.062 0.000 2.576 105 S HA 0.137 4.607 4.470 0.000 0.000 0.276 105 S C -1.487 173.128 174.600 0.024 0.000 1.339 105 S CA -1.068 57.153 58.200 0.035 0.000 1.039 105 S CB 0.949 64.169 63.200 0.033 0.000 0.902 105 S HN 0.391 nan 8.310 nan 0.000 0.516 106 P HA -0.034 nan 4.420 nan 0.000 0.221 106 P C 1.122 178.427 177.300 0.009 0.000 1.150 106 P CA 1.021 64.126 63.100 0.008 0.000 0.800 106 P CB -0.543 31.157 31.700 -0.001 0.000 0.787 107 T N -1.244 113.315 114.554 0.009 0.000 2.946 107 T HA -0.119 4.231 4.350 0.000 0.000 0.271 107 T C 1.833 176.540 174.700 0.012 0.000 1.104 107 T CA 2.010 64.115 62.100 0.009 0.000 1.114 107 T CB -1.006 67.868 68.868 0.009 0.000 0.867 107 T HN 0.355 nan 8.240 nan 0.000 0.513 108 Q N 0.817 120.626 119.800 0.016 0.000 2.411 108 Q HA -0.311 4.029 4.340 0.000 0.000 0.149 108 Q C 1.240 177.252 176.000 0.020 0.000 0.722 108 Q CA 2.227 58.040 55.803 0.017 0.000 1.279 108 Q CB -2.791 25.954 28.738 0.012 0.000 1.189 108 Q HN 0.834 nan 8.270 nan 0.000 1.014 109 D N -0.375 120.037 120.400 0.020 0.000 2.348 109 D HA 0.141 4.781 4.640 0.000 0.000 0.216 109 D C 0.726 177.044 176.300 0.029 0.000 0.970 109 D CA 1.385 55.398 54.000 0.021 0.000 0.889 109 D CB 0.112 40.922 40.800 0.017 0.000 0.912 109 D HN 0.781 nan 8.370 nan 0.000 0.524 110 K N 0.500 120.923 120.400 0.039 0.000 2.397 110 K HA 0.407 4.727 4.320 0.000 0.000 0.253 110 K C -1.534 175.108 176.600 0.071 0.000 0.932 110 K CA -0.752 55.568 56.287 0.056 0.000 0.795 110 K CB 1.456 33.994 32.500 0.063 0.000 1.159 110 K HN -0.154 nan 8.250 nan 0.000 0.424 111 I N 3.233 123.848 120.570 0.075 0.000 2.500 111 I HA 0.340 4.510 4.170 0.000 0.000 0.286 111 I C -0.407 175.767 176.117 0.095 0.000 1.063 111 I CA -0.677 60.671 61.300 0.080 0.000 1.062 111 I CB 1.145 39.172 38.000 0.045 0.000 1.223 111 I HN 0.689 nan 8.210 nan 0.000 0.435 112 A N 4.881 127.788 122.820 0.145 0.000 2.325 112 A HA 0.709 5.029 4.320 0.000 0.000 0.333 112 A C -0.774 176.845 177.584 0.058 0.000 1.155 112 A CA -0.438 51.705 52.037 0.176 0.000 0.814 112 A CB 1.337 20.591 19.000 0.423 0.000 1.206 112 A HN 0.641 nan 8.150 nan 0.000 0.482 113 D N 1.574 121.994 120.400 0.034 0.000 2.473 113 D HA 0.503 5.143 4.640 0.000 0.000 0.253 113 D C -1.849 174.414 176.300 -0.062 0.000 1.233 113 D CA -0.064 53.916 54.000 -0.034 0.000 0.908 113 D CB 0.557 41.318 40.800 -0.065 0.000 1.170 113 D HN 0.172 nan 8.370 nan 0.000 0.558 114 F N 1.817 121.616 119.950 -0.252 0.000 2.444 114 F HA 0.358 4.885 4.527 0.000 0.000 0.342 114 F C 0.679 176.430 175.800 -0.082 0.000 1.121 114 F CA -0.777 57.154 58.000 -0.116 0.000 0.997 114 F CB 1.770 40.727 39.000 -0.071 0.000 1.130 114 F HN 0.210 nan 8.300 nan 0.000 0.454 115 E N 4.658 124.878 120.200 0.035 0.000 2.176 115 E HA 0.476 4.826 4.350 0.000 0.000 0.267 115 E C -1.273 175.337 176.600 0.018 0.000 0.893 115 E CA -0.633 55.745 56.400 -0.038 0.000 0.761 115 E CB 1.478 31.135 29.700 -0.072 0.000 1.133 115 E HN 0.655 nan 8.360 nan 0.000 0.409 116 M N 3.570 123.162 119.600 -0.012 0.000 2.465 116 M HA 0.383 4.863 4.480 0.000 0.000 0.316 116 M C -1.106 175.207 176.300 0.021 0.000 1.121 116 M CA -0.793 54.547 55.300 0.066 0.000 0.934 116 M CB 1.544 34.264 32.600 0.201 0.000 1.692 116 M HN 0.311 nan 8.290 nan 0.000 0.444 117 K N 3.774 124.202 120.400 0.047 0.000 2.368 117 K HA 0.360 4.680 4.320 0.000 0.000 0.282 117 K C -0.965 175.668 176.600 0.054 0.000 1.035 117 K CA -0.022 56.286 56.287 0.036 0.000 0.973 117 K CB 0.500 33.024 32.500 0.040 0.000 0.957 117 K HN 0.592 nan 8.250 nan 0.000 0.474 118 L N 4.323 125.570 121.223 0.040 0.000 2.357 118 L HA 0.445 4.785 4.340 0.000 0.000 0.273 118 L C 0.288 177.193 176.870 0.058 0.000 1.080 118 L CA -0.697 54.179 54.840 0.060 0.000 0.803 118 L CB 0.935 43.020 42.059 0.045 0.000 1.174 118 L HN 0.655 nan 8.230 nan 0.000 0.443 119 M N -0.496 119.147 119.600 0.071 0.000 2.777 119 M HA 0.554 5.034 4.480 0.000 0.000 0.307 119 M C -1.297 175.033 176.300 0.051 0.000 1.228 119 M CA -0.809 54.526 55.300 0.058 0.000 0.871 119 M CB 1.725 34.364 32.600 0.066 0.000 1.721 119 M HN 0.225 nan 8.290 nan 0.000 0.487 120 D N 1.325 121.749 120.400 0.040 0.000 2.280 120 D HA 0.562 5.202 4.640 0.000 0.000 0.243 120 D C -1.264 175.054 176.300 0.031 0.000 1.129 120 D CA 0.001 54.019 54.000 0.030 0.000 0.848 120 D CB 0.752 41.566 40.800 0.022 0.000 1.107 120 D HN 0.506 nan 8.370 nan 0.000 0.471 121 I N 2.476 123.061 120.570 0.026 0.000 2.439 121 I HA 0.203 4.373 4.170 0.000 0.000 0.285 121 I C -0.470 175.649 176.117 0.004 0.000 1.021 121 I CA -0.645 60.668 61.300 0.023 0.000 1.091 121 I CB 1.925 39.944 38.000 0.031 0.000 1.242 121 I HN 0.185 nan 8.210 nan 0.000 0.439 122 D N 4.489 124.894 120.400 0.008 0.000 2.973 122 D HA 0.150 4.790 4.640 0.000 0.000 0.263 122 D C 0.150 176.451 176.300 0.001 0.000 1.266 122 D CA 0.073 54.071 54.000 -0.004 0.000 0.975 122 D CB 0.515 41.319 40.800 0.006 0.000 1.032 122 D HN 0.512 nan 8.370 nan 0.000 0.510 123 S N 0.381 116.074 115.700 -0.012 0.000 2.610 123 S HA 0.389 4.859 4.470 0.000 0.000 0.273 123 S C 0.147 174.739 174.600 -0.013 0.000 1.274 123 S CA -0.994 57.214 58.200 0.013 0.000 1.023 123 S CB 1.447 64.678 63.200 0.051 0.000 0.962 123 S HN 0.340 nan 8.310 nan 0.000 0.523 124 E N 0.992 121.207 120.200 0.026 0.000 2.081 124 E HA 0.285 4.635 4.350 0.000 0.000 0.276 124 E C -0.909 175.750 176.600 0.098 0.000 0.950 124 E CA -0.658 55.753 56.400 0.018 0.000 0.776 124 E CB 0.313 30.014 29.700 0.001 0.000 1.094 124 E HN 0.770 nan 8.360 nan 0.000 0.402 125 H N 3.571 122.601 119.070 -0.066 0.000 2.646 125 H HA 0.229 4.785 4.556 0.000 0.000 0.325 125 H C -0.110 175.168 175.328 -0.083 0.000 1.075 125 H CA -0.776 55.224 56.048 -0.079 0.000 1.421 125 H CB 1.121 30.845 29.762 -0.064 0.000 1.461 125 H HN 0.357 nan 8.280 nan 0.000 0.525 126 L N 2.008 123.217 121.223 -0.023 0.000 2.343 126 L HA 0.339 4.679 4.340 0.000 0.000 0.275 126 L C 1.022 177.844 176.870 -0.080 0.000 1.056 126 L CA -0.853 53.946 54.840 -0.068 0.000 0.804 126 L CB 1.253 43.237 42.059 -0.125 0.000 1.203 126 L HN 0.677 nan 8.230 nan 0.000 0.440 127 G N 2.730 111.492 108.800 -0.062 0.000 2.333 127 G HA2 0.554 4.514 3.960 0.000 0.000 0.290 127 G HA3 0.554 4.514 3.960 0.000 0.000 0.290 127 G C -0.456 174.392 174.900 -0.086 0.000 1.150 127 G CA -0.347 44.719 45.100 -0.057 0.000 0.895 127 G HN 0.476 nan 8.290 nan 0.000 0.444 128 I N 4.828 125.339 120.570 -0.098 0.000 2.405 128 I HA 0.227 4.397 4.170 0.000 0.000 0.280 128 I C -1.648 174.442 176.117 -0.044 0.000 1.027 128 I CA -1.644 59.590 61.300 -0.110 0.000 1.161 128 I CB 1.750 39.623 38.000 -0.211 0.000 1.300 128 I HN 0.381 nan 8.210 nan 0.000 0.463 129 P HA 0.146 nan 4.420 nan 0.000 0.274 129 P C -0.659 176.639 177.300 -0.002 0.000 1.231 129 P CA -0.303 62.785 63.100 -0.020 0.000 0.790 129 P CB 1.032 32.713 31.700 -0.032 0.000 0.951 130 D N 0.352 120.753 120.400 0.001 0.000 2.424 130 D HA 0.386 5.026 4.640 0.000 0.000 0.244 130 D C -0.392 175.890 176.300 -0.030 0.000 1.134 130 D CA 0.408 54.417 54.000 0.015 0.000 0.881 130 D CB 0.890 41.696 40.800 0.011 0.000 1.191 130 D HN 0.504 nan 8.370 nan 0.000 0.445 131 A N 3.071 125.858 122.820 -0.054 0.000 2.527 131 A HA 0.526 4.846 4.320 0.000 0.000 0.293 131 A C -0.668 176.772 177.584 -0.241 0.000 1.117 131 A CA -0.676 51.225 52.037 -0.227 0.000 0.723 131 A CB 1.417 20.136 19.000 -0.468 0.000 1.313 131 A HN 0.421 nan 8.150 nan 0.000 0.411 132 E N 0.491 120.536 120.200 -0.257 0.000 2.081 132 E HA 0.513 4.863 4.350 0.000 0.000 0.276 132 E C -1.673 174.774 176.600 -0.254 0.000 0.950 132 E CA 0.106 56.429 56.400 -0.129 0.000 0.776 132 E CB 0.361 30.033 29.700 -0.046 0.000 1.094 132 E HN 0.437 nan 8.360 nan 0.000 0.402 133 Y N 1.563 121.831 120.300 -0.054 0.000 2.299 133 Y HA 0.114 4.664 4.550 0.000 0.000 0.326 133 Y C 1.432 177.335 175.900 0.006 0.000 1.164 133 Y CA 0.135 58.179 58.100 -0.093 0.000 1.234 133 Y CB 0.842 39.253 38.460 -0.082 0.000 1.219 133 Y HN 0.715 nan 8.280 nan 0.000 0.497 134 H N -0.068 119.066 119.070 0.106 0.000 2.421 134 H HA 0.008 4.564 4.556 0.000 0.000 0.298 134 H C -0.011 175.350 175.328 0.056 0.000 1.087 134 H CA 0.837 56.919 56.048 0.057 0.000 1.330 134 H CB 0.397 30.183 29.762 0.040 0.000 1.388 134 H HN 0.345 nan 8.280 nan 0.000 0.526 135 S N 0.151 115.966 115.700 0.191 0.000 2.548 135 S HA 0.494 4.964 4.470 0.000 0.000 0.276 135 S C -0.902 173.725 174.600 0.045 0.000 1.129 135 S CA -0.719 57.538 58.200 0.095 0.000 0.931 135 S CB 2.161 65.403 63.200 0.069 0.000 1.068 135 S HN 0.107 nan 8.310 nan 0.000 0.480 136 I N 2.312 122.884 120.570 0.004 0.000 2.569 136 I HA 0.511 4.681 4.170 0.000 0.000 0.290 136 I C -1.204 174.875 176.117 -0.063 0.000 1.088 136 I CA -0.891 60.377 61.300 -0.055 0.000 1.047 136 I CB 2.128 40.098 38.000 -0.051 0.000 1.237 136 I HN 0.258 nan 8.210 nan 0.000 0.421 137 V N 5.933 125.788 119.914 -0.098 0.000 2.444 137 V HA 0.484 4.604 4.120 0.000 0.000 0.294 137 V C -0.258 175.765 176.094 -0.118 0.000 1.022 137 V CA -0.644 61.610 62.300 -0.077 0.000 0.850 137 V CB 1.986 33.786 31.823 -0.038 0.000 0.992 137 V HN 0.699 nan 8.190 nan 0.000 0.426 138 R N 6.319 126.765 120.500 -0.089 0.000 2.387 138 R HA 0.872 5.212 4.340 0.000 0.000 0.314 138 R C -0.595 175.665 176.300 -0.066 0.000 0.958 138 R CA -0.399 55.636 56.100 -0.108 0.000 0.846 138 R CB 1.252 31.498 30.300 -0.090 0.000 1.147 138 R HN 0.888 nan 8.270 nan 0.000 0.447 139 M N 1.896 121.450 119.600 -0.078 0.000 2.755 139 M HA 0.620 5.100 4.480 0.000 0.000 0.273 139 M C -2.715 173.575 176.300 -0.016 0.000 1.278 139 M CA -2.698 52.588 55.300 -0.023 0.000 0.819 139 M CB 2.255 34.866 32.600 0.019 0.000 1.694 139 M HN 0.234 nan 8.290 nan 0.000 0.460 140 P HA 0.092 nan 4.420 nan 0.000 0.267 140 P C 0.441 177.786 177.300 0.074 0.000 1.205 140 P CA 0.138 63.260 63.100 0.036 0.000 0.765 140 P CB 0.845 32.566 31.700 0.036 0.000 0.828 141 S N 2.699 118.459 115.700 0.101 0.000 2.383 141 S HA -0.224 4.246 4.470 0.000 0.000 0.229 141 S C 1.580 176.300 174.600 0.200 0.000 1.030 141 S CA 1.445 59.769 58.200 0.206 0.000 1.002 141 S CB -0.998 62.373 63.200 0.285 0.000 0.829 141 S HN 0.316 nan 8.310 nan 0.000 0.467 142 N N 1.936 120.705 118.700 0.115 0.000 2.104 142 N HA -0.092 4.648 4.740 0.000 0.000 0.190 142 N C 1.795 177.331 175.510 0.043 0.000 1.024 142 N CA 1.669 54.759 53.050 0.067 0.000 0.853 142 N CB -0.677 37.833 38.487 0.038 0.000 1.008 142 N HN 0.632 nan 8.380 nan 0.000 0.424 143 E N 0.232 120.461 120.200 0.049 0.000 2.072 143 E HA -0.107 4.243 4.350 0.000 0.000 0.191 143 E C 1.718 178.316 176.600 -0.003 0.000 0.985 143 E CA 0.689 57.098 56.400 0.014 0.000 0.801 143 E CB -0.491 29.222 29.700 0.021 0.000 0.750 143 E HN 0.319 nan 8.360 nan 0.000 0.452 144 F N 0.475 120.367 119.950 -0.097 0.000 2.134 144 F HA -0.121 4.406 4.527 0.000 0.000 0.299 144 F C 2.511 178.243 175.800 -0.115 0.000 1.097 144 F CA 1.716 59.627 58.000 -0.148 0.000 1.264 144 F CB -0.967 37.991 39.000 -0.070 0.000 1.001 144 F HN 0.090 nan 8.300 nan 0.000 0.479 145 S N 0.153 115.776 115.700 -0.128 0.000 2.368 145 S HA -0.189 4.281 4.470 0.000 0.000 0.225 145 S C 2.258 176.723 174.600 -0.226 0.000 1.030 145 S CA 1.417 59.495 58.200 -0.204 0.000 0.999 145 S CB -0.285 62.891 63.200 -0.039 0.000 0.844 145 S HN 0.483 nan 8.310 nan 0.000 0.459 146 R N 0.339 120.744 120.500 -0.157 0.000 2.073 146 R HA 0.012 4.352 4.340 0.000 0.000 0.234 146 R C 2.348 178.535 176.300 -0.189 0.000 1.134 146 R CA 1.773 57.790 56.100 -0.139 0.000 0.952 146 R CB -0.583 29.662 30.300 -0.092 0.000 0.850 146 R HN 0.457 nan 8.270 nan 0.000 0.433 147 I N 0.457 120.871 120.570 -0.259 0.000 2.127 147 I HA -0.398 3.772 4.170 0.000 0.000 0.241 147 I C 2.522 178.454 176.117 -0.309 0.000 1.075 147 I CA 1.306 62.419 61.300 -0.312 0.000 1.334 147 I CB -0.484 37.203 38.000 -0.523 0.000 1.040 147 I HN 0.293 nan 8.210 nan 0.000 0.405 148 C N 0.535 119.573 119.300 -0.435 0.000 2.413 148 C HA -0.200 4.260 4.460 0.000 0.000 0.276 148 C C 2.878 177.733 174.990 -0.225 0.000 1.236 148 C CA 1.059 59.861 59.018 -0.360 0.000 1.735 148 C CB -1.011 26.415 27.740 -0.524 0.000 2.031 148 C HN 0.469 nan 8.230 nan 0.000 0.474 149 K N 0.899 121.172 120.400 -0.212 0.000 2.009 149 K HA -0.192 4.128 4.320 0.000 0.000 0.210 149 K C 1.581 178.115 176.600 -0.109 0.000 1.049 149 K CA 2.161 58.361 56.287 -0.145 0.000 0.929 149 K CB -0.286 32.138 32.500 -0.127 0.000 0.714 149 K HN 0.376 nan 8.250 nan 0.000 0.440 150 D N 0.953 121.288 120.400 -0.107 0.000 2.092 150 D HA -0.184 4.456 4.640 0.000 0.000 0.193 150 D C 2.005 178.269 176.300 -0.060 0.000 0.994 150 D CA 1.230 55.185 54.000 -0.075 0.000 0.828 150 D CB -0.300 40.457 40.800 -0.072 0.000 0.963 150 D HN 0.248 nan 8.370 nan 0.000 0.450 151 L N 0.558 121.742 121.223 -0.066 0.000 2.131 151 L HA -0.124 4.216 4.340 0.000 0.000 0.210 151 L C 2.416 179.267 176.870 -0.031 0.000 1.092 151 L CA 0.701 55.522 54.840 -0.031 0.000 0.759 151 L CB -0.311 41.742 42.059 -0.010 0.000 0.903 151 L HN -0.056 nan 8.230 nan 0.000 0.435 152 S N -0.211 115.456 115.700 -0.055 0.000 2.399 152 S HA -0.145 4.325 4.470 0.000 0.000 0.231 152 S C 2.134 176.710 174.600 -0.041 0.000 1.022 152 S CA 1.481 59.650 58.200 -0.052 0.000 0.983 152 S CB -0.150 63.003 63.200 -0.078 0.000 0.803 152 S HN 0.634 nan 8.310 nan 0.000 0.480 153 S N 0.324 116.000 115.700 -0.041 0.000 2.515 153 S HA 0.079 4.549 4.470 0.000 0.000 0.231 153 S C 1.399 175.986 174.600 -0.021 0.000 0.987 153 S CA 0.466 58.646 58.200 -0.033 0.000 0.936 153 S CB -0.223 62.956 63.200 -0.034 0.000 0.766 153 S HN 0.311 nan 8.310 nan 0.000 0.528 154 I N 1.028 121.589 120.570 -0.016 0.000 3.039 154 I HA 0.436 4.606 4.170 0.000 0.000 0.270 154 I C 1.378 177.494 176.117 -0.002 0.000 1.150 154 I CA 0.655 61.951 61.300 -0.007 0.000 1.448 154 I CB -0.131 37.868 38.000 -0.001 0.000 1.197 154 I HN 0.460 nan 8.210 nan 0.000 0.450 155 G N -1.140 107.660 108.800 0.000 0.000 2.727 155 G HA2 0.357 4.317 3.960 0.000 0.000 0.289 155 G HA3 0.357 4.317 3.960 0.000 0.000 0.289 155 G C -0.773 174.131 174.900 0.006 0.000 1.418 155 G CA -0.273 44.831 45.100 0.006 0.000 0.818 155 G HN -0.098 nan 8.290 nan 0.000 0.486 156 D N -0.536 119.872 120.400 0.013 0.000 2.366 156 D HA 0.165 4.805 4.640 0.000 0.000 0.205 156 D C 0.595 176.919 176.300 0.040 0.000 1.022 156 D CA 0.960 54.970 54.000 0.017 0.000 0.868 156 D CB 0.726 41.536 40.800 0.017 0.000 0.953 156 D HN 0.235 nan 8.370 nan 0.000 0.514 157 T N 0.495 115.077 114.554 0.046 0.000 2.824 157 T HA 0.425 4.775 4.350 0.000 0.000 0.282 157 T C -0.690 174.060 174.700 0.084 0.000 0.993 157 T CA -0.550 61.589 62.100 0.066 0.000 0.967 157 T CB 2.934 71.828 68.868 0.043 0.000 0.960 157 T HN -0.259 nan 8.240 nan 0.000 0.441 158 V N 4.509 124.505 119.914 0.136 0.000 2.417 158 V HA 0.604 4.724 4.120 0.000 0.000 0.291 158 V C -0.652 175.553 176.094 0.185 0.000 1.024 158 V CA -0.497 61.909 62.300 0.177 0.000 0.861 158 V CB 1.382 33.352 31.823 0.245 0.000 0.985 158 V HN 0.725 nan 8.190 nan 0.000 0.436 159 V N 8.550 128.541 119.914 0.129 0.000 2.364 159 V HA 0.454 4.574 4.120 0.000 0.000 0.272 159 V C 0.136 176.272 176.094 0.070 0.000 1.036 159 V CA -0.278 62.068 62.300 0.076 0.000 0.880 159 V CB 1.230 33.070 31.823 0.028 0.000 0.991 159 V HN 0.697 nan 8.190 nan 0.000 0.460 160 I N 5.246 125.867 120.570 0.085 0.000 2.330 160 I HA 0.437 4.607 4.170 0.000 0.000 0.289 160 I C 0.159 176.232 176.117 -0.073 0.000 1.001 160 I CA 0.010 61.264 61.300 -0.076 0.000 1.193 160 I CB 1.632 39.648 38.000 0.027 0.000 1.345 160 I HN 0.689 nan 8.210 nan 0.000 0.461 161 S N 5.776 121.385 115.700 -0.151 0.000 2.561 161 S HA 0.712 5.182 4.470 0.000 0.000 0.303 161 S C -0.786 173.752 174.600 -0.103 0.000 1.110 161 S CA -0.715 57.434 58.200 -0.084 0.000 1.034 161 S CB 1.891 65.060 63.200 -0.051 0.000 1.010 161 S HN 0.244 nan 8.310 nan 0.000 0.482 162 V N 2.870 122.749 119.914 -0.057 0.000 2.459 162 V HA 0.829 4.949 4.120 0.000 0.000 0.295 162 V C 0.336 176.418 176.094 -0.020 0.000 1.029 162 V CA -0.172 62.101 62.300 -0.045 0.000 0.874 162 V CB 1.488 33.295 31.823 -0.027 0.000 0.985 162 V HN 1.097 nan 8.190 nan 0.000 0.438 163 T N 2.445 116.988 114.554 -0.018 0.000 2.731 163 T HA 0.299 4.649 4.350 0.000 0.000 0.300 163 T C 0.723 175.419 174.700 -0.007 0.000 1.283 163 T CA -0.635 61.458 62.100 -0.011 0.000 1.005 163 T CB 1.860 70.721 68.868 -0.011 0.000 1.420 163 T HN 0.630 nan 8.240 nan 0.000 0.503 164 K N 0.492 120.889 120.400 -0.005 0.000 2.360 164 K HA -0.047 4.273 4.320 0.000 0.000 0.201 164 K C 1.017 177.617 176.600 -0.000 0.000 1.046 164 K CA 1.093 57.378 56.287 -0.003 0.000 0.940 164 K CB 0.160 32.658 32.500 -0.004 0.000 0.748 164 K HN 0.366 nan 8.250 nan 0.000 0.465 165 E N -0.154 120.046 120.200 -0.000 0.000 2.479 165 E HA 0.099 4.449 4.350 0.000 0.000 0.193 165 E C 0.870 177.474 176.600 0.007 0.000 1.049 165 E CA 0.316 56.719 56.400 0.004 0.000 0.870 165 E CB 0.734 30.436 29.700 0.004 0.000 0.944 165 E HN 0.389 nan 8.360 nan 0.000 0.492 166 G N 0.024 108.825 108.800 0.003 0.000 2.352 166 G HA2 -0.162 3.798 3.960 0.000 0.000 0.324 166 G HA3 -0.162 3.798 3.960 0.000 0.000 0.324 166 G C -1.297 173.597 174.900 -0.010 0.000 1.249 166 G CA -0.362 44.742 45.100 0.007 0.000 1.053 166 G HN 0.136 nan 8.290 nan 0.000 0.492 167 V N 0.667 120.578 119.914 -0.005 0.000 2.435 167 V HA 0.828 4.948 4.120 0.000 0.000 0.290 167 V C 0.034 176.080 176.094 -0.081 0.000 1.030 167 V CA -0.087 62.166 62.300 -0.079 0.000 0.881 167 V CB 1.352 33.127 31.823 -0.079 0.000 0.983 167 V HN 1.024 nan 8.190 nan 0.000 0.445 168 K N 5.608 125.889 120.400 -0.198 0.000 2.345 168 K HA 0.582 4.902 4.320 0.000 0.000 0.255 168 K C -1.865 174.576 176.600 -0.265 0.000 0.934 168 K CA -0.528 55.696 56.287 -0.104 0.000 0.801 168 K CB 1.465 33.947 32.500 -0.029 0.000 1.137 168 K HN 0.563 nan 8.250 nan 0.000 0.424 169 F N 1.865 121.855 119.950 0.065 0.000 2.426 169 F HA 0.400 4.927 4.527 0.000 0.000 0.348 169 F C -0.143 175.689 175.800 0.053 0.000 1.124 169 F CA -0.456 57.590 58.000 0.076 0.000 1.008 169 F CB 2.197 41.244 39.000 0.079 0.000 1.139 169 F HN 0.327 nan 8.300 nan 0.000 0.452 170 S N 1.343 117.152 115.700 0.182 0.000 2.542 170 S HA 0.794 5.264 4.470 0.000 0.000 0.293 170 S C -0.578 174.082 174.600 0.100 0.000 1.089 170 S CA -0.772 57.498 58.200 0.116 0.000 0.961 170 S CB 2.366 65.606 63.200 0.067 0.000 1.062 170 S HN 0.619 nan 8.310 nan 0.000 0.483 171 T N 0.512 115.109 114.554 0.072 0.000 2.843 171 T HA 0.771 5.121 4.350 0.000 0.000 0.302 171 T C -1.972 172.749 174.700 0.035 0.000 1.232 171 T CA -0.362 61.770 62.100 0.054 0.000 1.009 171 T CB 1.484 70.382 68.868 0.051 0.000 1.254 171 T HN 0.943 nan 8.240 nan 0.000 0.504 172 A N 0.984 123.820 122.820 0.026 0.000 2.455 172 A HA 0.944 5.264 4.320 0.000 0.000 0.300 172 A C -0.095 177.497 177.584 0.013 0.000 1.040 172 A CA -0.069 51.979 52.037 0.018 0.000 0.697 172 A CB 1.620 20.629 19.000 0.016 0.000 1.265 172 A HN 1.313 nan 8.150 nan 0.000 0.407 173 G N -0.394 108.412 108.800 0.009 0.000 2.749 173 G HA2 0.502 4.462 3.960 0.000 0.000 0.300 173 G HA3 0.502 4.462 3.960 0.000 0.000 0.300 173 G C -0.404 174.498 174.900 0.004 0.000 1.352 173 G CA -0.169 44.935 45.100 0.006 0.000 0.789 173 G HN 0.396 nan 8.290 nan 0.000 0.509 174 D N -0.163 120.238 120.400 0.002 0.000 2.133 174 D HA -0.165 4.475 4.640 0.000 0.000 0.195 174 D C 2.461 178.761 176.300 0.001 0.000 0.997 174 D CA 1.873 55.874 54.000 0.001 0.000 0.840 174 D CB -0.014 40.785 40.800 -0.001 0.000 0.947 174 D HN 0.477 nan 8.370 nan 0.000 0.452 175 I N -2.863 117.707 120.570 -0.000 0.000 3.111 175 I HA 0.256 4.426 4.170 0.000 0.000 0.272 175 I C 1.067 177.185 176.117 0.002 0.000 1.268 175 I CA 0.661 61.961 61.300 -0.000 0.000 1.467 175 I CB 0.219 38.218 38.000 -0.002 0.000 1.087 175 I HN 0.025 nan 8.210 nan 0.000 0.467 176 G N 0.995 109.797 108.800 0.003 0.000 2.332 176 G HA2 0.210 4.170 3.960 0.000 0.000 0.265 176 G HA3 0.210 4.170 3.960 0.000 0.000 0.265 176 G C -0.649 174.256 174.900 0.008 0.000 1.329 176 G CA -0.145 44.958 45.100 0.005 0.000 0.949 176 G HN 0.439 nan 8.290 nan 0.000 0.476 177 T N -2.201 112.359 114.554 0.011 0.000 2.924 177 T HA 0.996 5.346 4.350 0.000 0.000 0.291 177 T C -0.226 174.485 174.700 0.019 0.000 1.045 177 T CA 0.341 62.450 62.100 0.016 0.000 1.015 177 T CB 1.896 70.774 68.868 0.017 0.000 1.103 177 T HN 2.445 nan 8.240 nan 0.000 0.496 178 A N 1.988 124.824 122.820 0.026 0.000 2.566 178 A HA 0.805 5.125 4.320 0.000 0.000 0.297 178 A C -1.224 176.390 177.584 0.050 0.000 1.059 178 A CA -1.088 50.967 52.037 0.032 0.000 0.691 178 A CB 1.341 20.355 19.000 0.024 0.000 1.282 178 A HN 1.346 nan 8.150 nan 0.000 0.401 179 N N 0.067 118.801 118.700 0.058 0.000 2.331 179 N HA 0.710 5.450 4.740 0.000 0.000 0.280 179 N C -1.590 173.978 175.510 0.096 0.000 1.155 179 N CA -0.593 52.509 53.050 0.087 0.000 0.822 179 N CB 1.288 39.818 38.487 0.072 0.000 1.619 179 N HN 0.490 nan 8.380 nan 0.000 0.476 180 I N 1.185 121.848 120.570 0.155 0.000 2.447 180 I HA 0.408 4.578 4.170 0.000 0.000 0.287 180 I C -0.900 175.346 176.117 0.215 0.000 1.023 180 I CA -1.241 60.152 61.300 0.155 0.000 1.083 180 I CB 2.025 40.102 38.000 0.127 0.000 1.245 180 I HN 0.297 nan 8.210 nan 0.000 0.434 181 V N 7.233 127.230 119.914 0.139 0.000 2.398 181 V HA 0.483 4.603 4.120 0.000 0.000 0.286 181 V C -0.013 176.153 176.094 0.121 0.000 1.026 181 V CA -0.456 61.917 62.300 0.122 0.000 0.868 181 V CB 1.818 33.683 31.823 0.070 0.000 0.982 181 V HN 0.471 nan 8.190 nan 0.000 0.443 182 L N 5.894 127.201 121.223 0.139 0.000 2.346 182 L HA 0.727 5.067 4.340 0.000 0.000 0.276 182 L C -0.106 176.810 176.870 0.077 0.000 1.006 182 L CA -0.666 54.245 54.840 0.118 0.000 0.817 182 L CB 1.998 44.159 42.059 0.169 0.000 1.272 182 L HN 0.527 nan 8.230 nan 0.000 0.421 183 R N 1.548 122.081 120.500 0.056 0.000 2.725 183 R HA 0.370 4.710 4.340 0.000 0.000 0.277 183 R C -1.202 175.117 176.300 0.032 0.000 0.987 183 R CA -0.967 55.156 56.100 0.038 0.000 0.901 183 R CB 2.717 33.035 30.300 0.030 0.000 1.207 183 R HN 0.597 nan 8.270 nan 0.000 0.463 184 Q N 1.551 121.366 119.800 0.024 0.000 2.364 184 Q HA 0.116 4.456 4.340 0.000 0.000 0.267 184 Q C -0.197 175.813 176.000 0.016 0.000 0.999 184 Q CA 0.023 55.837 55.803 0.018 0.000 0.886 184 Q CB 0.625 29.370 28.738 0.013 0.000 1.243 184 Q HN 0.271 nan 8.270 nan 0.000 0.415 185 N N 0.426 119.134 118.700 0.014 0.000 2.463 185 N HA 0.114 4.854 4.740 0.000 0.000 0.270 185 N C 0.820 176.336 175.510 0.009 0.000 1.205 185 N CA -0.094 52.964 53.050 0.012 0.000 0.974 185 N CB 1.099 39.593 38.487 0.011 0.000 1.197 185 N HN 0.453 nan 8.380 nan 0.000 0.504 186 T N -0.457 114.102 114.554 0.008 0.000 2.684 186 T HA -0.097 4.253 4.350 0.000 0.000 0.267 186 T C 0.978 175.681 174.700 0.005 0.000 1.036 186 T CA 1.643 63.747 62.100 0.006 0.000 1.148 186 T CB -0.165 68.706 68.868 0.005 0.000 0.863 186 T HN 0.793 nan 8.240 nan 0.000 0.436 187 T N -0.805 113.753 114.554 0.005 0.000 2.907 187 T HA 0.702 5.052 4.350 0.000 0.000 0.290 187 T C -0.917 173.786 174.700 0.005 0.000 1.066 187 T CA -0.939 61.163 62.100 0.005 0.000 1.012 187 T CB 2.071 70.941 68.868 0.004 0.000 1.184 187 T HN -0.052 nan 8.240 nan 0.000 0.522 188 V N 0.987 120.904 119.914 0.005 0.000 2.876 188 V HA 0.442 4.562 4.120 0.000 0.000 0.312 188 V C 0.717 176.813 176.094 0.004 0.000 1.085 188 V CA -0.712 61.591 62.300 0.005 0.000 0.945 188 V CB 1.715 33.541 31.823 0.005 0.000 1.017 188 V HN 1.145 nan 8.190 nan 0.000 0.428 189 D N 2.209 122.612 120.400 0.005 0.000 2.216 189 D HA 0.167 4.807 4.640 0.000 0.000 0.208 189 D C 0.609 176.911 176.300 0.003 0.000 0.960 189 D CA 1.334 55.336 54.000 0.004 0.000 0.861 189 D CB 0.317 41.119 40.800 0.004 0.000 0.985 189 D HN 0.721 nan 8.370 nan 0.000 0.493 190 K N 0.436 120.838 120.400 0.004 0.000 2.397 190 K HA 0.389 4.709 4.320 0.000 0.000 0.253 190 K C -2.156 174.447 176.600 0.004 0.000 0.932 190 K CA -1.441 54.849 56.287 0.004 0.000 0.795 190 K CB 1.171 33.674 32.500 0.005 0.000 1.159 190 K HN -0.130 nan 8.250 nan 0.000 0.424 191 P HA -0.317 nan 4.420 nan 0.000 0.216 191 P C 0.821 178.122 177.300 0.001 0.000 1.154 191 P CA 1.673 64.773 63.100 0.001 0.000 0.865 191 P CB 0.253 31.953 31.700 -0.000 0.000 0.789 192 E N 0.227 120.429 120.200 0.003 0.000 2.267 192 E HA -0.184 4.166 4.350 0.000 0.000 0.197 192 E C 1.132 177.737 176.600 0.008 0.000 0.998 192 E CA 0.999 57.402 56.400 0.006 0.000 0.830 192 E CB -1.106 28.601 29.700 0.011 0.000 0.751 192 E HN 0.373 nan 8.360 nan 0.000 0.491 193 D N 1.250 121.655 120.400 0.008 0.000 2.355 193 D HA 0.126 4.766 4.640 0.000 0.000 0.218 193 D C 0.579 176.885 176.300 0.010 0.000 1.004 193 D CA 0.418 54.424 54.000 0.011 0.000 0.880 193 D CB 0.104 40.910 40.800 0.010 0.000 0.911 193 D HN 0.167 nan 8.370 nan 0.000 0.528 194 A N 0.841 123.665 122.820 0.005 0.000 2.483 194 A HA 0.300 4.620 4.320 0.000 0.000 0.238 194 A C 0.275 177.863 177.584 0.006 0.000 1.070 194 A CA 0.083 52.123 52.037 0.004 0.000 0.770 194 A CB 0.237 19.237 19.000 -0.001 0.000 1.008 194 A HN 0.137 nan 8.150 nan 0.000 0.497 195 I N 2.839 123.415 120.570 0.010 0.000 2.428 195 I HA 0.204 4.374 4.170 0.000 0.000 0.279 195 I C -0.815 175.307 176.117 0.008 0.000 1.040 195 I CA -0.425 60.885 61.300 0.016 0.000 1.171 195 I CB 1.514 39.535 38.000 0.034 0.000 1.312 195 I HN 0.264 nan 8.210 nan 0.000 0.470 196 V N 7.631 127.542 119.914 -0.005 0.000 2.348 196 V HA 0.373 4.493 4.120 0.000 0.000 0.270 196 V C 0.207 176.293 176.094 -0.012 0.000 1.037 196 V CA -0.265 62.029 62.300 -0.010 0.000 0.872 196 V CB 1.121 32.932 31.823 -0.020 0.000 1.002 196 V HN 0.468 nan 8.190 nan 0.000 0.464 197 I N 4.543 125.110 120.570 -0.004 0.000 2.330 197 I HA 0.400 4.570 4.170 0.000 0.000 0.286 197 I C 0.247 176.362 176.117 -0.004 0.000 1.025 197 I CA -0.163 61.134 61.300 -0.005 0.000 1.197 197 I CB 1.279 39.280 38.000 0.002 0.000 1.358 197 I HN 0.621 nan 8.210 nan 0.000 0.467 198 E N 8.246 128.443 120.200 -0.006 0.000 2.174 198 E HA 0.515 4.865 4.350 0.000 0.000 0.282 198 E C -1.099 175.511 176.600 0.015 0.000 0.992 198 E CA -0.679 55.723 56.400 0.004 0.000 0.803 198 E CB 1.420 31.123 29.700 0.004 0.000 1.090 198 E HN 0.566 nan 8.360 nan 0.000 0.396 199 M N 4.814 124.424 119.600 0.018 0.000 2.149 199 M HA 0.308 4.788 4.480 0.000 0.000 0.273 199 M C -0.249 176.063 176.300 0.020 0.000 0.972 199 M CA -0.148 55.167 55.300 0.026 0.000 0.984 199 M CB 1.337 33.944 32.600 0.013 0.000 1.699 199 M HN 0.541 nan 8.290 nan 0.000 0.462 200 K N 3.810 124.231 120.400 0.035 0.000 2.166 200 K HA 0.273 4.593 4.320 0.000 0.000 0.201 200 K C 0.105 176.683 176.600 -0.035 0.000 1.052 200 K CA 1.118 57.411 56.287 0.010 0.000 0.969 200 K CB 0.086 32.609 32.500 0.039 0.000 0.761 200 K HN 0.793 nan 8.250 nan 0.000 0.459 201 E N -0.439 119.738 120.200 -0.040 0.000 2.366 201 E HA 0.321 4.671 4.350 0.000 0.000 0.278 201 E C -2.941 173.646 176.600 -0.023 0.000 0.923 201 E CA -2.468 53.871 56.400 -0.101 0.000 0.761 201 E CB 2.733 32.234 29.700 -0.331 0.000 1.231 201 E HN -0.000 nan 8.360 nan 0.000 0.443 202 P HA 0.085 nan 4.420 nan 0.000 0.271 202 P C -1.042 176.279 177.300 0.035 0.000 1.216 202 P CA -0.148 62.955 63.100 0.005 0.000 0.776 202 P CB 0.628 32.323 31.700 -0.008 0.000 0.881 203 V N 1.760 121.705 119.914 0.052 0.000 2.876 203 V HA 0.667 4.787 4.120 0.000 0.000 0.312 203 V C -0.319 175.802 176.094 0.045 0.000 1.085 203 V CA -0.507 61.842 62.300 0.081 0.000 0.945 203 V CB 2.223 34.123 31.823 0.129 0.000 1.017 203 V HN 0.488 nan 8.190 nan 0.000 0.428 204 S N 3.633 119.359 115.700 0.042 0.000 2.750 204 S HA 0.790 5.260 4.470 0.000 0.000 0.276 204 S C -1.386 173.213 174.600 -0.001 0.000 1.165 204 S CA -0.360 57.849 58.200 0.016 0.000 1.047 204 S CB 0.425 63.624 63.200 -0.002 0.000 1.056 204 S HN 0.604 nan 8.310 nan 0.000 0.481 205 L N 2.605 123.826 121.223 -0.004 0.000 2.393 205 L HA 0.654 4.994 4.340 0.000 0.000 0.260 205 L C -0.309 176.361 176.870 -0.334 0.000 1.002 205 L CA -0.859 53.877 54.840 -0.173 0.000 0.818 205 L CB 2.580 44.544 42.059 -0.158 0.000 1.369 205 L HN 0.476 nan 8.230 nan 0.000 0.412 206 S N 0.851 116.210 115.700 -0.568 0.000 2.475 206 S HA 0.805 5.275 4.470 0.000 0.000 0.298 206 S C -1.087 173.048 174.600 -0.775 0.000 1.119 206 S CA -0.380 57.558 58.200 -0.437 0.000 1.085 206 S CB 0.953 64.026 63.200 -0.211 0.000 1.028 206 S HN 0.264 nan 8.310 nan 0.000 0.489 207 F N 0.565 120.557 119.950 0.070 0.000 2.613 207 F HA 0.637 5.164 4.527 0.000 0.000 0.314 207 F C 0.182 176.028 175.800 0.077 0.000 1.075 207 F CA -1.210 56.838 58.000 0.079 0.000 0.945 207 F CB 1.234 40.302 39.000 0.113 0.000 1.310 207 F HN 0.576 nan 8.300 nan 0.000 0.467 208 A N 2.329 125.321 122.820 0.286 0.000 2.396 208 A HA 0.410 4.730 4.320 0.000 0.000 0.279 208 A C 0.877 178.566 177.584 0.175 0.000 1.165 208 A CA -0.250 51.917 52.037 0.218 0.000 0.824 208 A CB -0.025 19.154 19.000 0.298 0.000 1.100 208 A HN 0.977 nan 8.150 nan 0.000 0.516 209 L N 2.083 123.361 121.223 0.091 0.000 2.191 209 L HA -0.170 4.170 4.340 0.000 0.000 0.212 209 L C 2.728 179.547 176.870 -0.086 0.000 1.103 209 L CA 1.611 56.454 54.840 0.005 0.000 0.769 209 L CB -0.319 41.734 42.059 -0.009 0.000 0.908 209 L HN 0.959 nan 8.230 nan 0.000 0.438 210 R N -0.647 119.804 120.500 -0.083 0.000 2.091 210 R HA -0.235 4.105 4.340 0.000 0.000 0.238 210 R C 2.248 178.327 176.300 -0.370 0.000 1.136 210 R CA 1.901 57.872 56.100 -0.214 0.000 0.959 210 R CB -0.331 29.830 30.300 -0.232 0.000 0.856 210 R HN 0.253 nan 8.270 nan 0.000 0.437 211 Y N -0.245 119.890 120.300 -0.275 0.000 2.220 211 Y HA -0.120 4.430 4.550 0.000 0.000 0.291 211 Y C 2.454 177.695 175.900 -1.097 0.000 1.129 211 Y CA 1.133 58.901 58.100 -0.553 0.000 1.161 211 Y CB -0.084 38.142 38.460 -0.389 0.000 0.997 211 Y HN 0.013 nan 8.280 nan 0.000 0.522 212 M N -0.046 119.213 119.600 -0.568 0.000 2.108 212 M HA -0.260 4.220 4.480 0.000 0.000 0.261 212 M C 1.613 177.675 176.300 -0.397 0.000 1.066 212 M CA 1.627 56.640 55.300 -0.477 0.000 1.107 212 M CB -1.457 31.064 32.600 -0.131 0.000 1.356 212 M HN 0.374 nan 8.290 nan 0.000 0.406 213 N N -0.387 118.110 118.700 -0.338 0.000 2.223 213 N HA -0.128 4.612 4.740 0.000 0.000 0.185 213 N C 1.816 177.183 175.510 -0.238 0.000 1.016 213 N CA 1.319 54.212 53.050 -0.262 0.000 0.863 213 N CB -0.032 38.326 38.487 -0.215 0.000 0.983 213 N HN 0.252 nan 8.380 nan 0.000 0.429 214 S N -0.206 115.300 115.700 -0.323 0.000 2.383 214 S HA -0.052 4.418 4.470 0.000 0.000 0.227 214 S C 1.412 175.929 174.600 -0.138 0.000 1.026 214 S CA 0.848 58.914 58.200 -0.223 0.000 0.981 214 S CB -0.258 62.797 63.200 -0.243 0.000 0.818 214 S HN 0.222 nan 8.310 nan 0.000 0.472 215 F N 2.426 122.168 119.950 -0.348 0.000 2.216 215 F HA 0.006 4.533 4.527 0.000 0.000 0.300 215 F C 2.831 178.453 175.800 -0.297 0.000 1.085 215 F CA 1.286 58.862 58.000 -0.706 0.000 1.326 215 F CB -1.922 36.770 39.000 -0.513 0.000 1.027 215 F HN 0.360 nan 8.300 nan 0.000 0.497 216 T N -2.305 112.289 114.554 0.067 0.000 3.155 216 T HA -0.128 4.222 4.350 0.000 0.000 0.264 216 T C 1.568 176.232 174.700 -0.060 0.000 1.160 216 T CA 0.689 62.825 62.100 0.061 0.000 1.075 216 T CB -0.545 68.312 68.868 -0.018 0.000 0.921 216 T HN 0.221 nan 8.240 nan 0.000 0.533 217 K N 0.686 121.041 120.400 -0.076 0.000 2.504 217 K HA 0.306 4.626 4.320 0.000 0.000 0.195 217 K C 2.116 178.657 176.600 -0.099 0.000 1.036 217 K CA 0.599 56.849 56.287 -0.062 0.000 0.984 217 K CB -0.068 32.419 32.500 -0.022 0.000 0.788 217 K HN 0.489 nan 8.250 nan 0.000 0.488 218 A N 0.380 123.059 122.820 -0.236 0.000 2.275 218 A HA 0.015 4.335 4.320 0.000 0.000 0.212 218 A C 1.712 178.997 177.584 -0.498 0.000 1.201 218 A CA 0.474 52.269 52.037 -0.404 0.000 0.843 218 A CB -0.295 18.343 19.000 -0.603 0.000 0.873 218 A HN 0.116 nan 8.150 nan 0.000 0.492 219 T N 1.728 116.102 114.554 -0.301 0.000 2.685 219 T HA -0.124 4.226 4.350 0.000 0.000 0.268 219 T C -0.316 174.385 174.700 0.002 0.000 1.034 219 T CA 2.135 64.214 62.100 -0.035 0.000 1.149 219 T CB -1.119 67.775 68.868 0.045 0.000 0.860 219 T HN 0.410 nan 8.240 nan 0.000 0.449 220 P HA 0.057 nan 4.420 nan 0.000 0.223 220 P C 1.210 178.509 177.300 -0.002 0.000 1.144 220 P CA 0.727 63.819 63.100 -0.013 0.000 0.783 220 P CB -0.188 31.494 31.700 -0.029 0.000 0.771 221 L N -2.625 118.596 121.223 -0.004 0.000 2.341 221 L HA 0.066 4.406 4.340 0.000 0.000 0.214 221 L C 1.057 177.971 176.870 0.074 0.000 1.115 221 L CA 0.609 55.464 54.840 0.024 0.000 0.820 221 L CB 0.001 42.072 42.059 0.019 0.000 0.944 221 L HN -0.055 nan 8.230 nan 0.000 0.452 222 S N -1.997 113.778 115.700 0.125 0.000 2.550 222 S HA 0.203 4.673 4.470 0.000 0.000 0.270 222 S C -0.216 174.461 174.600 0.128 0.000 1.145 222 S CA -0.730 57.550 58.200 0.133 0.000 0.852 222 S CB 1.399 64.705 63.200 0.177 0.000 1.119 222 S HN 0.003 nan 8.310 nan 0.000 0.465 223 D N 1.550 121.998 120.400 0.079 0.000 2.317 223 D HA 0.093 4.733 4.640 0.000 0.000 0.211 223 D C 0.937 177.273 176.300 0.060 0.000 0.966 223 D CA 1.155 55.193 54.000 0.063 0.000 0.876 223 D CB 0.247 41.068 40.800 0.036 0.000 0.927 223 D HN 0.703 nan 8.370 nan 0.000 0.519 224 T N -2.692 111.890 114.554 0.048 0.000 2.916 224 T HA 0.609 4.959 4.350 0.000 0.000 0.292 224 T C -0.601 174.050 174.700 -0.081 0.000 1.055 224 T CA -0.898 61.198 62.100 -0.007 0.000 1.009 224 T CB 2.649 71.497 68.868 -0.034 0.000 1.118 224 T HN -0.202 nan 8.240 nan 0.000 0.497 225 V N 0.946 120.737 119.914 -0.206 0.000 2.789 225 V HA 0.769 4.889 4.120 0.000 0.000 0.311 225 V C -1.061 174.778 176.094 -0.425 0.000 1.073 225 V CA -0.339 61.665 62.300 -0.494 0.000 0.921 225 V CB 2.420 33.825 31.823 -0.697 0.000 1.009 225 V HN 1.231 nan 8.190 nan 0.000 0.426 226 T N 7.595 121.868 114.554 -0.469 0.000 2.809 226 T HA 0.613 4.963 4.350 0.000 0.000 0.284 226 T C -0.517 173.922 174.700 -0.435 0.000 0.992 226 T CA -0.030 61.849 62.100 -0.369 0.000 0.957 226 T CB 0.910 69.607 68.868 -0.284 0.000 0.942 226 T HN 0.526 nan 8.240 nan 0.000 0.439 227 I N 2.677 123.017 120.570 -0.385 0.000 2.330 227 I HA 0.356 4.526 4.170 0.000 0.000 0.289 227 I C 0.167 176.088 176.117 -0.326 0.000 1.001 227 I CA -0.468 60.605 61.300 -0.379 0.000 1.193 227 I CB 1.444 39.250 38.000 -0.323 0.000 1.345 227 I HN 0.484 nan 8.210 nan 0.000 0.461 228 S N 7.416 122.849 115.700 -0.445 0.000 2.437 228 S HA 0.702 5.172 4.470 0.000 0.000 0.305 228 S C -0.400 173.947 174.600 -0.421 0.000 1.109 228 S CA -0.582 57.292 58.200 -0.543 0.000 1.099 228 S CB 1.067 63.627 63.200 -1.067 0.000 1.004 228 S HN 0.341 nan 8.310 nan 0.000 0.475 229 L N 2.203 123.379 121.223 -0.078 0.000 2.362 229 L HA 0.734 5.074 4.340 0.000 0.000 0.271 229 L C -0.080 176.938 176.870 0.247 0.000 1.002 229 L CA -0.346 54.566 54.840 0.121 0.000 0.818 229 L CB 2.221 44.335 42.059 0.093 0.000 1.298 229 L HN 0.535 nan 8.230 nan 0.000 0.420 230 S N -1.108 114.713 115.700 0.202 0.000 2.533 230 S HA 0.192 4.662 4.470 0.000 0.000 0.271 230 S C 0.499 175.122 174.600 0.039 0.000 1.143 230 S CA -0.428 57.737 58.200 -0.057 0.000 0.891 230 S CB 1.990 65.014 63.200 -0.294 0.000 1.105 230 S HN 0.763 nan 8.310 nan 0.000 0.468 231 S N 1.482 117.223 115.700 0.068 0.000 2.419 231 S HA -0.082 4.388 4.470 0.000 0.000 0.235 231 S C 1.234 175.866 174.600 0.052 0.000 1.019 231 S CA 1.298 59.555 58.200 0.094 0.000 0.982 231 S CB -0.465 62.816 63.200 0.136 0.000 0.789 231 S HN 0.901 nan 8.310 nan 0.000 0.490 232 E N 0.015 120.225 120.200 0.018 0.000 2.501 232 E HA 0.654 5.004 4.350 0.000 0.000 0.200 232 E C 0.001 176.613 176.600 0.020 0.000 1.016 232 E CA -0.248 56.159 56.400 0.013 0.000 0.921 232 E CB -0.081 29.618 29.700 -0.001 0.000 1.034 232 E HN 0.388 nan 8.360 nan 0.000 0.468 233 L N -0.625 120.632 121.223 0.057 0.000 2.359 233 L HA 0.620 4.960 4.340 0.000 0.000 0.256 233 L C -2.663 174.332 176.870 0.210 0.000 1.026 233 L CA -2.450 52.457 54.840 0.112 0.000 0.828 233 L CB 2.518 44.637 42.059 0.100 0.000 1.406 233 L HN -0.121 nan 8.230 nan 0.000 0.413 234 P HA 0.177 nan 4.420 nan 0.000 0.272 234 P C -0.939 176.521 177.300 0.267 0.000 1.230 234 P CA -0.278 62.998 63.100 0.294 0.000 0.788 234 P CB 0.768 32.630 31.700 0.270 0.000 0.949 235 V N 3.129 123.147 119.914 0.173 0.000 2.775 235 V HA 0.177 4.297 4.120 0.000 0.000 0.299 235 V C -0.520 175.432 176.094 -0.237 0.000 1.062 235 V CA -0.096 62.136 62.300 -0.112 0.000 1.063 235 V CB 0.926 32.420 31.823 -0.547 0.000 0.994 235 V HN 0.149 nan 8.190 nan 0.000 0.483 236 V N 6.481 126.132 119.914 -0.438 0.000 2.409 236 V HA 0.451 4.571 4.120 0.000 0.000 0.291 236 V C -0.348 175.414 176.094 -0.554 0.000 1.020 236 V CA -0.546 61.357 62.300 -0.662 0.000 0.848 236 V CB 1.584 32.913 31.823 -0.824 0.000 0.990 236 V HN 0.641 nan 8.190 nan 0.000 0.430 237 V N 4.551 124.172 119.914 -0.488 0.000 2.326 237 V HA 0.447 4.567 4.120 0.000 0.000 0.281 237 V C -0.090 175.808 176.094 -0.327 0.000 1.015 237 V CA -0.429 61.642 62.300 -0.381 0.000 0.823 237 V CB 1.436 33.160 31.823 -0.163 0.000 1.009 237 V HN 0.979 nan 8.190 nan 0.000 0.436 238 E N 3.962 123.903 120.200 -0.432 0.000 2.183 238 E HA 0.596 4.946 4.350 0.000 0.000 0.271 238 E C -1.878 174.502 176.600 -0.367 0.000 0.919 238 E CA -0.624 55.581 56.400 -0.325 0.000 0.781 238 E CB 1.650 31.145 29.700 -0.343 0.000 1.140 238 E HN 0.598 nan 8.360 nan 0.000 0.402 239 Y N 2.409 122.683 120.300 -0.044 0.000 2.376 239 Y HA 0.336 4.886 4.550 0.000 0.000 0.340 239 Y C -0.018 175.902 175.900 0.033 0.000 0.965 239 Y CA -1.134 56.972 58.100 0.011 0.000 1.078 239 Y CB 1.507 40.009 38.460 0.070 0.000 1.193 239 Y HN 0.250 nan 8.280 nan 0.000 0.452 240 K N 2.446 122.943 120.400 0.161 0.000 2.249 240 K HA 0.366 4.686 4.320 0.000 0.000 0.280 240 K C -0.785 175.882 176.600 0.112 0.000 1.033 240 K CA -0.514 55.852 56.287 0.131 0.000 0.946 240 K CB 1.601 34.147 32.500 0.077 0.000 1.005 240 K HN 0.428 nan 8.250 nan 0.000 0.469 241 V N 3.659 123.622 119.914 0.082 0.000 2.320 241 V HA 0.231 4.351 4.120 0.000 0.000 0.265 241 V C 0.887 176.984 176.094 0.005 0.000 1.048 241 V CA 0.259 62.579 62.300 0.033 0.000 0.865 241 V CB -0.200 31.627 31.823 0.006 0.000 1.043 241 V HN 1.020 nan 8.190 nan 0.000 0.474 242 A N 5.350 128.172 122.820 0.002 0.000 5.481 242 A HA -0.235 4.085 4.320 0.000 0.000 0.318 242 A C 0.956 178.539 177.584 -0.002 0.000 1.837 242 A CA 1.457 53.486 52.037 -0.013 0.000 0.717 242 A CB -0.813 18.161 19.000 -0.044 0.000 1.349 242 A HN 0.668 nan 8.150 nan 0.000 0.388 243 E N -0.367 119.825 120.200 -0.014 0.000 3.157 243 E HA 0.371 4.721 4.350 0.000 0.000 0.203 243 E C 0.640 177.234 176.600 -0.011 0.000 0.982 243 E CA 0.615 57.014 56.400 -0.002 0.000 1.217 243 E CB 0.229 29.928 29.700 -0.002 0.000 1.123 243 E HN 0.725 nan 8.360 nan 0.000 0.457 244 M N -3.090 116.495 119.600 -0.025 0.000 2.289 244 M HA 0.513 4.993 4.480 0.000 0.000 0.335 244 M C 0.614 176.885 176.300 -0.048 0.000 0.961 244 M CA -0.286 54.991 55.300 -0.039 0.000 1.018 244 M CB 1.481 34.032 32.600 -0.082 0.000 1.678 244 M HN -0.003 nan 8.290 nan 0.000 0.589 245 G N 0.992 109.764 108.800 -0.046 0.000 2.399 245 G HA2 0.415 4.375 3.960 0.000 0.000 0.256 245 G HA3 0.415 4.375 3.960 0.000 0.000 0.256 245 G C -2.080 172.782 174.900 -0.064 0.000 1.236 245 G CA -0.245 44.760 45.100 -0.158 0.000 0.914 245 G HN 0.613 nan 8.290 nan 0.000 0.482 246 Y N -2.310 118.001 120.300 0.017 0.000 2.779 246 Y HA 0.796 5.346 4.550 0.000 0.000 0.340 246 Y C -1.387 174.495 175.900 -0.029 0.000 1.252 246 Y CA -1.636 56.462 58.100 -0.003 0.000 1.072 246 Y CB 1.284 39.729 38.460 -0.025 0.000 1.343 246 Y HN 0.575 nan 8.280 nan 0.000 0.450 247 I N 2.508 123.236 120.570 0.263 0.000 2.468 247 I HA 0.456 4.626 4.170 0.000 0.000 0.284 247 I C -1.082 174.971 176.117 -0.107 0.000 1.038 247 I CA -0.714 60.598 61.300 0.020 0.000 1.083 247 I CB 1.889 39.811 38.000 -0.130 0.000 1.223 247 I HN 0.577 nan 8.210 nan 0.000 0.443 248 R N 5.574 125.975 120.500 -0.165 0.000 2.338 248 R HA 0.555 4.895 4.340 0.000 0.000 0.317 248 R C -1.579 174.453 176.300 -0.446 0.000 0.968 248 R CA -0.698 55.202 56.100 -0.333 0.000 0.849 248 R CB 1.699 31.823 30.300 -0.294 0.000 1.128 248 R HN 0.369 nan 8.270 nan 0.000 0.448 249 Y N 2.173 122.196 120.300 -0.462 0.000 2.360 249 Y HA 0.352 4.902 4.550 0.000 0.000 0.337 249 Y C -0.500 174.985 175.900 -0.691 0.000 1.039 249 Y CA -0.698 57.026 58.100 -0.627 0.000 1.109 249 Y CB 1.217 38.846 38.460 -1.384 0.000 1.201 249 Y HN 0.408 nan 8.280 nan 0.000 0.458 250 Y N 3.079 123.284 120.300 -0.159 0.000 2.393 250 Y HA 0.614 5.164 4.550 0.000 0.000 0.341 250 Y C -0.927 175.015 175.900 0.070 0.000 0.988 250 Y CA -1.227 56.837 58.100 -0.059 0.000 1.078 250 Y CB 1.828 40.270 38.460 -0.029 0.000 1.203 250 Y HN 0.442 nan 8.280 nan 0.000 0.453 251 L N 2.834 124.206 121.223 0.248 0.000 2.441 251 L HA 0.860 5.200 4.340 0.000 0.000 0.270 251 L C -0.552 176.506 176.870 0.313 0.000 0.973 251 L CA -0.809 54.205 54.840 0.290 0.000 0.842 251 L CB 1.259 43.541 42.059 0.372 0.000 1.239 251 L HN 0.719 nan 8.230 nan 0.000 0.406 252 A N 7.300 130.254 122.820 0.222 0.000 2.477 252 A HA 0.613 4.933 4.320 0.000 0.000 0.246 252 A C -2.350 175.384 177.584 0.250 0.000 1.078 252 A CA -0.714 51.446 52.037 0.206 0.000 0.770 252 A CB -0.649 18.409 19.000 0.096 0.000 1.011 252 A HN 0.603 nan 8.150 nan 0.000 0.494 253 P HA 0.265 nan 4.420 nan 0.000 0.276 253 P C -0.993 176.230 177.300 -0.129 0.000 1.261 253 P CA -0.428 62.573 63.100 -0.164 0.000 0.800 253 P CB 0.763 32.271 31.700 -0.319 0.000 1.066 254 K N 1.373 121.646 120.400 -0.212 0.000 2.234 254 K HA 0.543 4.863 4.320 0.000 0.000 0.277 254 K C -0.121 176.408 176.600 -0.119 0.000 1.038 254 K CA -0.416 55.805 56.287 -0.110 0.000 0.888 254 K CB 0.649 33.099 32.500 -0.084 0.000 1.091 254 K HN 0.431 nan 8.250 nan 0.000 0.467 255 I N 1.782 122.310 120.570 -0.070 0.000 2.785 255 I HA 0.220 4.390 4.170 0.000 0.000 0.302 255 I C 0.346 176.442 176.117 -0.035 0.000 1.069 255 I CA -0.990 60.275 61.300 -0.057 0.000 1.045 255 I CB 2.241 40.214 38.000 -0.045 0.000 1.236 255 I HN 0.534 nan 8.210 nan 0.000 0.429 256 E N 0.000 120.182 120.200 -0.030 0.000 2.725 256 E HA 0.000 4.350 4.350 0.000 0.000 0.291 256 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 256 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 256 E HN 0.000 nan 8.360 nan 0.000 0.440