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 1u4f_1_C DATA FIRST_RESID 45 DATA SEQUENCE SRFVKKDGHC NVQFINVGEX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXNETLV DATA SEQUENCE FSHNAVIAMR DGKLCLMWRV GNLRKSHLVE AHVRAQLLKS RITSEGEYIP DATA SEQUENCE LDQIDINVGF DSGIDRIFLV SPITIVHEID EDSPLYDLSK QDIDNADFEI DATA SEQUENCE VVILEGMVEA TAMTTQCRSS YLANEILWGH RYEPVLFEEK HYYKVDYSRF DATA SEQUENCE HKTYEVPNTP LCSARDLAEK K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 45 S HA 0.000 nan 4.470 nan 0.000 0.327 45 S C 0.000 174.721 174.600 0.202 0.000 1.055 45 S CA 0.000 58.291 58.200 0.153 0.000 1.107 45 S CB 0.000 63.271 63.200 0.118 0.000 0.593 46 R N 1.197 121.866 120.500 0.281 0.000 2.634 46 R HA 0.427 4.767 4.340 -0.000 0.000 0.263 46 R C -0.777 175.736 176.300 0.355 0.000 1.060 46 R CA -0.817 55.454 56.100 0.285 0.000 0.898 46 R CB -0.014 30.389 30.300 0.172 0.000 1.253 46 R HN 0.536 nan 8.270 nan 0.000 0.461 47 F N 1.658 121.643 119.950 0.059 0.000 2.234 47 F HA 0.215 4.742 4.527 -0.000 0.000 0.296 47 F C 0.190 176.006 175.800 0.026 0.000 1.089 47 F CA 0.829 58.766 58.000 -0.104 0.000 1.343 47 F CB 0.785 39.589 39.000 -0.326 0.000 1.040 47 F HN 0.229 nan 8.300 nan 0.000 0.498 48 V N 1.719 121.735 119.914 0.171 0.000 2.495 48 V HA 0.274 4.394 4.120 -0.000 0.000 0.298 48 V C -0.255 175.896 176.094 0.095 0.000 1.031 48 V CA -1.191 61.173 62.300 0.107 0.000 0.871 48 V CB 1.724 33.652 31.823 0.176 0.000 0.988 48 V HN -0.078 nan 8.190 nan 0.000 0.432 49 K N 2.532 122.986 120.400 0.089 0.000 2.090 49 K HA 0.427 4.747 4.320 -0.000 0.000 0.249 49 K C 0.748 177.384 176.600 0.060 0.000 0.995 49 K CA -0.903 55.434 56.287 0.083 0.000 0.914 49 K CB 0.893 33.453 32.500 0.099 0.000 1.057 49 K HN 0.367 nan 8.250 nan 0.000 0.462 50 K N 1.488 121.914 120.400 0.043 0.000 2.160 50 K HA -0.199 4.120 4.320 -0.000 0.000 0.206 50 K C 1.149 177.762 176.600 0.022 0.000 1.047 50 K CA 2.103 58.405 56.287 0.026 0.000 0.930 50 K CB -0.318 32.193 32.500 0.018 0.000 0.720 50 K HN 0.707 nan 8.250 nan 0.000 0.450 51 D N -1.730 118.691 120.400 0.034 0.000 2.349 51 D HA 0.048 4.688 4.640 -0.000 0.000 0.224 51 D C 1.079 177.406 176.300 0.044 0.000 1.029 51 D CA 0.816 54.836 54.000 0.034 0.000 0.879 51 D CB 0.217 41.038 40.800 0.035 0.000 0.906 51 D HN 0.242 nan 8.370 nan 0.000 0.528 52 G N -0.392 108.437 108.800 0.048 0.000 2.213 52 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.236 52 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.236 52 G C 0.147 175.087 174.900 0.067 0.000 0.991 52 G CA 0.144 45.261 45.100 0.028 0.000 0.629 52 G HN 0.665 nan 8.290 nan 0.000 0.517 53 H N 0.737 119.825 119.070 0.030 0.000 2.707 53 H HA 0.480 5.035 4.556 -0.000 0.000 0.359 53 H C -0.102 175.248 175.328 0.037 0.000 1.113 53 H CA 0.847 56.932 56.048 0.062 0.000 1.422 53 H CB 0.781 30.569 29.762 0.043 0.000 1.443 53 H HN 0.238 nan 8.280 nan 0.000 0.591 54 C N 4.652 123.678 119.300 -0.457 0.000 2.319 54 C HA 0.144 4.604 4.460 -0.000 0.000 0.335 54 C C 0.719 175.466 174.990 -0.405 0.000 1.274 54 C CA -1.092 57.684 59.018 -0.404 0.000 1.806 54 C CB -0.045 27.427 27.740 -0.447 0.000 2.329 54 C HN 0.729 nan 8.230 nan 0.000 0.524 55 N N 2.110 120.651 118.700 -0.264 0.000 3.178 55 N HA 0.200 4.940 4.740 -0.000 0.000 0.300 55 N C -0.595 174.811 175.510 -0.174 0.000 1.242 55 N CA 0.310 53.319 53.050 -0.068 0.000 1.192 55 N CB 0.650 39.194 38.487 0.095 0.000 1.463 55 N HN 0.549 nan 8.380 nan 0.000 0.539 56 V N 0.684 120.411 119.914 -0.313 0.000 2.841 56 V HA 0.386 4.506 4.120 -0.000 0.000 0.310 56 V C -1.073 174.747 176.094 -0.457 0.000 1.090 56 V CA -0.738 61.327 62.300 -0.392 0.000 0.930 56 V CB 2.750 34.197 31.823 -0.626 0.000 1.014 56 V HN 0.379 nan 8.190 nan 0.000 0.425 57 Q N 4.265 123.798 119.800 -0.445 0.000 2.356 57 Q HA 0.605 4.945 4.340 -0.000 0.000 0.270 57 Q C -2.070 173.670 176.000 -0.432 0.000 1.058 57 Q CA -0.582 55.027 55.803 -0.323 0.000 0.802 57 Q CB 2.047 30.741 28.738 -0.073 0.000 1.303 57 Q HN 0.668 nan 8.270 nan 0.000 0.444 58 F N 4.069 124.082 119.950 0.106 0.000 2.443 58 F HA 0.561 5.088 4.527 -0.000 0.000 0.335 58 F C 0.249 176.142 175.800 0.155 0.000 1.104 58 F CA -0.902 57.200 58.000 0.169 0.000 1.013 58 F CB 1.124 40.297 39.000 0.288 0.000 1.136 58 F HN 0.457 nan 8.300 nan 0.000 0.470 59 I N -1.411 119.357 120.570 0.330 0.000 2.892 59 I HA 0.563 4.733 4.170 -0.000 0.000 0.306 59 I C -0.397 175.866 176.117 0.244 0.000 1.078 59 I CA -1.206 60.228 61.300 0.223 0.000 1.032 59 I CB 2.091 40.172 38.000 0.136 0.000 1.229 59 I HN 0.794 nan 8.210 nan 0.000 0.435 60 N N 1.135 119.932 118.700 0.161 0.000 2.738 60 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 60 N C 0.436 176.033 175.510 0.145 0.000 1.047 60 N CA 0.675 53.809 53.050 0.140 0.000 0.707 60 N CB -0.687 37.889 38.487 0.149 0.000 0.937 60 N HN 0.610 nan 8.380 nan 0.000 0.545 61 V N -0.822 119.142 119.914 0.083 0.000 2.685 61 V HA 0.320 4.440 4.120 -0.000 0.000 0.244 61 V C 1.493 177.526 176.094 -0.102 0.000 1.054 61 V CA 2.495 64.749 62.300 -0.076 0.000 1.076 61 V CB 0.200 31.929 31.823 -0.156 0.000 0.725 61 V HN 0.830 nan 8.190 nan 0.000 0.467 62 G N 1.123 109.896 108.800 -0.045 0.000 2.715 62 G HA2 -0.129 3.830 3.960 -0.000 0.000 0.221 62 G HA3 -0.129 3.830 3.960 -0.000 0.000 0.221 62 G C -0.222 174.646 174.900 -0.053 0.000 1.204 62 G CA 0.158 45.233 45.100 -0.042 0.000 1.063 62 G HN 0.891 nan 8.290 nan 0.000 0.586 191 E N -1.214 118.864 120.200 -0.204 0.000 4.266 191 E HA 0.499 4.849 4.350 -0.000 0.000 0.262 191 E C 0.245 176.748 176.600 -0.161 0.000 0.941 191 E CA -0.178 56.125 56.400 -0.162 0.000 1.317 191 E CB 0.386 29.988 29.700 -0.162 0.000 2.138 191 E HN 0.320 nan 8.360 nan 0.000 0.463 192 T N -1.585 112.874 114.554 -0.160 0.000 2.551 192 T HA 0.491 4.841 4.350 -0.000 0.000 0.249 192 T C -0.249 174.350 174.700 -0.168 0.000 0.851 192 T CA -0.824 61.191 62.100 -0.141 0.000 1.149 192 T CB -0.419 68.396 68.868 -0.088 0.000 1.456 192 T HN 0.140 nan 8.240 nan 0.000 0.514 193 L N 1.109 122.254 121.223 -0.130 0.000 2.439 193 L HA 0.667 5.007 4.340 -0.000 0.000 0.269 193 L C -0.161 176.622 176.870 -0.145 0.000 1.179 193 L CA -0.684 54.063 54.840 -0.155 0.000 0.828 193 L CB 0.990 42.972 42.059 -0.129 0.000 1.106 193 L HN 0.465 nan 8.230 nan 0.000 0.467 194 V N 3.065 122.860 119.914 -0.199 0.000 2.971 194 V HA 0.521 4.641 4.120 -0.000 0.000 0.309 194 V C -1.257 174.853 176.094 0.028 0.000 1.130 194 V CA -0.436 61.818 62.300 -0.078 0.000 0.964 194 V CB 2.401 34.113 31.823 -0.185 0.000 1.029 194 V HN 0.471 nan 8.190 nan 0.000 0.427 195 F N 3.126 123.270 119.950 0.324 0.000 2.492 195 F HA 0.586 5.113 4.527 -0.000 0.000 0.327 195 F C 0.807 176.972 175.800 0.608 0.000 1.079 195 F CA -0.364 57.892 58.000 0.426 0.000 0.967 195 F CB 2.253 41.392 39.000 0.230 0.000 1.169 195 F HN 0.623 nan 8.300 nan 0.000 0.472 196 S N 1.727 117.830 115.700 0.672 0.000 2.549 196 S HA -0.055 4.414 4.470 -0.000 0.000 0.286 196 S C 1.208 176.279 174.600 0.785 0.000 1.314 196 S CA -0.396 58.131 58.200 0.545 0.000 1.062 196 S CB 0.376 63.623 63.200 0.079 0.000 0.865 196 S HN 0.871 nan 8.310 nan 0.000 0.498 197 H N 3.338 122.833 119.070 0.710 0.000 2.387 197 H HA -0.063 4.493 4.556 -0.000 0.000 0.299 197 H C 0.143 175.745 175.328 0.458 0.000 1.099 197 H CA 1.543 57.797 56.048 0.344 0.000 1.315 197 H CB 0.023 29.774 29.762 -0.018 0.000 1.380 197 H HN 0.637 nan 8.280 nan 0.000 0.513 198 N N -0.368 118.613 118.700 0.467 0.000 2.402 198 N HA 0.470 5.210 4.740 -0.000 0.000 0.294 198 N C -0.895 174.637 175.510 0.036 0.000 1.203 198 N CA -0.105 53.087 53.050 0.237 0.000 0.838 198 N CB 2.244 40.834 38.487 0.171 0.000 1.306 198 N HN 0.249 nan 8.380 nan 0.000 0.510 199 A N 0.137 122.779 122.820 -0.296 0.000 2.354 199 A HA 0.769 5.089 4.320 -0.000 0.000 0.321 199 A C -0.339 177.150 177.584 -0.158 0.000 1.125 199 A CA -0.598 51.246 52.037 -0.321 0.000 0.799 199 A CB 1.028 19.611 19.000 -0.694 0.000 1.293 199 A HN 0.428 nan 8.150 nan 0.000 0.452 200 V N -1.417 118.421 119.914 -0.128 0.000 3.102 200 V HA 0.799 4.919 4.120 -0.000 0.000 0.312 200 V C -1.066 174.929 176.094 -0.166 0.000 1.135 200 V CA -0.893 61.287 62.300 -0.200 0.000 1.022 200 V CB 1.894 33.478 31.823 -0.399 0.000 1.056 200 V HN 0.681 nan 8.190 nan 0.000 0.436 201 I N 2.255 122.670 120.570 -0.258 0.000 2.466 201 I HA 0.929 5.099 4.170 -0.000 0.000 0.289 201 I C 0.177 175.983 176.117 -0.519 0.000 1.026 201 I CA -0.147 60.889 61.300 -0.439 0.000 1.078 201 I CB 1.099 38.623 38.000 -0.793 0.000 1.249 201 I HN 1.268 nan 8.210 nan 0.000 0.429 202 A N 6.849 129.428 122.820 -0.401 0.000 2.586 202 A HA 0.778 5.098 4.320 -0.000 0.000 0.290 202 A C -1.138 176.311 177.584 -0.225 0.000 1.086 202 A CA -0.668 51.180 52.037 -0.314 0.000 0.665 202 A CB 1.775 20.628 19.000 -0.246 0.000 1.279 202 A HN 0.468 nan 8.150 nan 0.000 0.423 203 M N 0.892 120.399 119.600 -0.156 0.000 2.211 203 M HA 0.461 4.941 4.480 -0.000 0.000 0.356 203 M C 0.119 176.366 176.300 -0.088 0.000 1.216 203 M CA 0.227 55.465 55.300 -0.104 0.000 1.134 203 M CB 0.672 33.235 32.600 -0.063 0.000 1.564 203 M HN 0.714 nan 8.290 nan 0.000 0.463 204 R N 2.676 123.129 120.500 -0.078 0.000 2.518 204 R HA 0.211 4.550 4.340 -0.000 0.000 0.296 204 R C -1.092 175.176 176.300 -0.053 0.000 1.080 204 R CA -0.140 55.920 56.100 -0.066 0.000 0.922 204 R CB 0.743 30.996 30.300 -0.077 0.000 1.184 204 R HN 0.796 nan 8.270 nan 0.000 0.445 205 D N 3.746 124.122 120.400 -0.040 0.000 2.689 205 D HA -0.188 4.452 4.640 -0.000 0.000 0.237 205 D C 0.685 176.968 176.300 -0.028 0.000 1.148 205 D CA 1.837 55.818 54.000 -0.032 0.000 0.656 205 D CB -1.013 39.766 40.800 -0.034 0.000 1.050 205 D HN 1.105 nan 8.370 nan 0.000 0.426 206 G N -0.590 108.194 108.800 -0.025 0.000 2.179 206 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.260 206 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.260 206 G C 0.221 175.109 174.900 -0.019 0.000 0.977 206 G CA 0.822 45.911 45.100 -0.018 0.000 0.641 206 G HN 0.507 nan 8.290 nan 0.000 0.533 207 K N -0.388 119.992 120.400 -0.035 0.000 2.324 207 K HA 0.647 4.967 4.320 -0.000 0.000 0.253 207 K C -0.574 175.987 176.600 -0.064 0.000 0.932 207 K CA -1.112 55.151 56.287 -0.040 0.000 0.799 207 K CB 2.445 34.914 32.500 -0.051 0.000 1.154 207 K HN 0.071 nan 8.250 nan 0.000 0.425 208 L N 3.260 124.448 121.223 -0.058 0.000 2.410 208 L HA 0.180 4.520 4.340 -0.000 0.000 0.273 208 L C -1.047 175.744 176.870 -0.131 0.000 1.144 208 L CA 0.313 55.090 54.840 -0.105 0.000 0.863 208 L CB 0.105 42.120 42.059 -0.073 0.000 1.140 208 L HN 0.703 nan 8.230 nan 0.000 0.463 209 C N 4.602 123.802 119.300 -0.167 0.000 2.707 209 C HA 0.607 5.067 4.460 -0.000 0.000 0.313 209 C C -0.379 174.535 174.990 -0.126 0.000 1.209 209 C CA -1.198 57.729 59.018 -0.151 0.000 1.635 209 C CB 1.444 29.103 27.740 -0.136 0.000 2.206 209 C HN 0.754 nan 8.230 nan 0.000 0.485 210 L N 2.735 123.951 121.223 -0.011 0.000 2.282 210 L HA 0.785 5.124 4.340 -0.000 0.000 0.288 210 L C -0.597 176.331 176.870 0.097 0.000 1.033 210 L CA 0.075 54.982 54.840 0.112 0.000 0.807 210 L CB 0.359 42.631 42.059 0.354 0.000 1.209 210 L HN 0.765 nan 8.230 nan 0.000 0.423 211 M N 4.891 124.537 119.600 0.078 0.000 2.572 211 M HA 0.627 5.107 4.480 -0.000 0.000 0.299 211 M C -1.663 174.801 176.300 0.274 0.000 1.205 211 M CA -0.361 54.942 55.300 0.005 0.000 0.876 211 M CB 2.316 34.917 32.600 0.001 0.000 1.728 211 M HN 0.754 nan 8.290 nan 0.000 0.458 212 W N -0.072 121.308 121.300 0.132 0.000 3.137 212 W HA 0.783 5.443 4.660 0.000 0.000 0.324 212 W C -1.800 174.683 176.519 -0.061 0.000 1.253 212 W CA -0.926 56.476 57.345 0.095 0.000 1.183 212 W CB 0.937 30.434 29.460 0.062 0.000 1.424 212 W HN 0.570 nan 8.180 nan 0.000 0.566 213 R N 1.534 121.982 120.500 -0.087 0.000 2.540 213 R HA 0.811 5.151 4.340 -0.000 0.000 0.287 213 R C -1.737 174.590 176.300 0.045 0.000 0.980 213 R CA -0.870 55.002 56.100 -0.380 0.000 0.966 213 R CB 2.061 31.682 30.300 -1.131 0.000 1.106 213 R HN 0.630 nan 8.270 nan 0.000 0.480 214 V N 2.383 122.313 119.914 0.026 0.000 2.841 214 V HA 0.839 4.959 4.120 -0.000 0.000 0.310 214 V C -0.700 175.507 176.094 0.188 0.000 1.090 214 V CA -0.203 62.125 62.300 0.047 0.000 0.930 214 V CB 2.067 33.808 31.823 -0.137 0.000 1.014 214 V HN 0.957 nan 8.190 nan 0.000 0.425 215 G N 2.919 111.799 108.800 0.133 0.000 2.672 215 G HA2 0.448 4.408 3.960 -0.000 0.000 0.292 215 G HA3 0.448 4.408 3.960 -0.000 0.000 0.292 215 G C -1.549 173.276 174.900 -0.126 0.000 1.375 215 G CA -0.735 44.396 45.100 0.052 0.000 0.890 215 G HN 0.774 nan 8.290 nan 0.000 0.476 216 N N 1.145 119.780 118.700 -0.108 0.000 2.626 216 N HA 0.241 4.981 4.740 -0.000 0.000 0.249 216 N C 0.617 175.950 175.510 -0.295 0.000 1.021 216 N CA -0.561 52.376 53.050 -0.189 0.000 0.886 216 N CB 0.953 39.342 38.487 -0.164 0.000 1.149 216 N HN 0.290 nan 8.380 nan 0.000 0.517 217 L N 1.511 122.503 121.223 -0.385 0.000 2.554 217 L HA 0.142 4.482 4.340 -0.000 0.000 0.226 217 L C 1.526 178.146 176.870 -0.416 0.000 1.137 217 L CA 0.307 54.828 54.840 -0.531 0.000 0.863 217 L CB -0.272 41.468 42.059 -0.531 0.000 0.985 217 L HN 0.472 nan 8.230 nan 0.000 0.451 218 R N 0.697 121.008 120.500 -0.315 0.000 2.726 218 R HA 0.045 4.385 4.340 -0.000 0.000 0.272 218 R C 0.712 176.841 176.300 -0.284 0.000 1.097 218 R CA 0.053 56.006 56.100 -0.244 0.000 1.198 218 R CB 0.585 30.781 30.300 -0.172 0.000 1.114 218 R HN -0.020 nan 8.270 nan 0.000 0.550 219 K N 0.148 120.427 120.400 -0.203 0.000 2.387 219 K HA 0.093 4.413 4.320 -0.000 0.000 0.198 219 K C -0.272 176.243 176.600 -0.143 0.000 1.022 219 K CA -0.056 56.124 56.287 -0.179 0.000 1.128 219 K CB 0.631 33.071 32.500 -0.099 0.000 0.853 219 K HN 0.535 nan 8.250 nan 0.000 0.523 220 S N -0.667 114.945 115.700 -0.146 0.000 2.677 220 S HA 0.366 4.836 4.470 -0.000 0.000 0.304 220 S C -0.401 174.108 174.600 -0.152 0.000 1.108 220 S CA -1.083 57.061 58.200 -0.092 0.000 0.944 220 S CB 1.149 64.341 63.200 -0.012 0.000 1.127 220 S HN 0.056 nan 8.310 nan 0.000 0.511 221 H N 0.011 119.083 119.070 0.002 0.000 2.562 221 H HA 0.373 4.929 4.556 -0.000 0.000 0.352 221 H C -0.865 174.477 175.328 0.024 0.000 1.125 221 H CA -0.280 55.780 56.048 0.019 0.000 1.379 221 H CB 1.212 31.023 29.762 0.081 0.000 1.464 221 H HN 0.364 nan 8.280 nan 0.000 0.563 222 L N 3.733 125.039 121.223 0.138 0.000 2.262 222 L HA 0.153 4.493 4.340 -0.000 0.000 0.288 222 L C -0.642 176.317 176.870 0.149 0.000 1.035 222 L CA -0.394 54.503 54.840 0.096 0.000 0.820 222 L CB 0.602 42.683 42.059 0.037 0.000 1.204 222 L HN 0.270 nan 8.230 nan 0.000 0.424 223 V N 5.462 125.455 119.914 0.131 0.000 2.498 223 V HA 0.214 4.334 4.120 -0.000 0.000 0.279 223 V C 0.528 176.700 176.094 0.130 0.000 1.048 223 V CA -0.470 61.909 62.300 0.131 0.000 0.967 223 V CB 0.705 32.587 31.823 0.099 0.000 0.988 223 V HN 0.897 nan 8.190 nan 0.000 0.473 224 E N 1.231 121.515 120.200 0.141 0.000 2.416 224 E HA -0.223 4.127 4.350 -0.000 0.000 0.249 224 E C 0.386 177.137 176.600 0.251 0.000 1.124 224 E CA 0.418 56.913 56.400 0.159 0.000 0.732 224 E CB -0.990 28.785 29.700 0.125 0.000 1.286 224 E HN 0.934 nan 8.360 nan 0.000 0.394 225 A N 1.946 124.894 122.820 0.213 0.000 2.371 225 A HA 0.476 4.796 4.320 -0.000 0.000 0.257 225 A C 0.269 178.013 177.584 0.267 0.000 1.089 225 A CA 0.188 52.334 52.037 0.181 0.000 0.794 225 A CB 0.329 19.392 19.000 0.106 0.000 1.029 225 A HN 0.446 nan 8.150 nan 0.000 0.488 226 H N -1.078 118.057 119.070 0.108 0.000 3.042 226 H HA 0.620 5.175 4.556 -0.000 0.000 0.346 226 H C -1.277 174.143 175.328 0.154 0.000 1.294 226 H CA -0.390 55.734 56.048 0.127 0.000 1.141 226 H CB 0.456 30.298 29.762 0.134 0.000 1.872 226 H HN 0.904 nan 8.280 nan 0.000 0.541 227 V N -0.351 119.691 119.914 0.215 0.000 3.019 227 V HA 0.867 4.987 4.120 -0.000 0.000 0.317 227 V C -0.096 176.164 176.094 0.277 0.000 1.094 227 V CA -1.021 61.416 62.300 0.230 0.000 1.000 227 V CB 2.327 34.336 31.823 0.309 0.000 1.060 227 V HN 0.894 nan 8.190 nan 0.000 0.443 228 R N 0.336 120.994 120.500 0.265 0.000 2.710 228 R HA 0.865 5.205 4.340 -0.000 0.000 0.270 228 R C -1.332 175.072 176.300 0.173 0.000 1.021 228 R CA -0.293 55.929 56.100 0.203 0.000 0.889 228 R CB 2.423 32.800 30.300 0.129 0.000 1.243 228 R HN 1.271 nan 8.270 nan 0.000 0.464 229 A N 1.634 124.516 122.820 0.104 0.000 2.574 229 A HA 0.568 4.888 4.320 -0.000 0.000 0.297 229 A C -1.644 175.899 177.584 -0.069 0.000 1.062 229 A CA -0.693 51.334 52.037 -0.017 0.000 0.686 229 A CB 2.229 21.236 19.000 0.012 0.000 1.285 229 A HN 0.566 nan 8.150 nan 0.000 0.403 230 Q N 0.446 120.172 119.800 -0.124 0.000 2.389 230 Q HA 0.571 4.911 4.340 -0.000 0.000 0.277 230 Q C -1.554 174.370 176.000 -0.127 0.000 1.082 230 Q CA -0.732 55.003 55.803 -0.113 0.000 0.810 230 Q CB 3.046 31.729 28.738 -0.092 0.000 1.374 230 Q HN 0.707 nan 8.270 nan 0.000 0.422 231 L N 2.895 124.043 121.223 -0.125 0.000 2.272 231 L HA 0.471 4.811 4.340 -0.000 0.000 0.289 231 L C -1.434 175.388 176.870 -0.079 0.000 1.032 231 L CA -0.504 54.258 54.840 -0.129 0.000 0.810 231 L CB 0.561 42.492 42.059 -0.213 0.000 1.205 231 L HN 0.483 nan 8.230 nan 0.000 0.422 232 L N 5.577 126.782 121.223 -0.030 0.000 2.289 232 L HA 0.598 4.937 4.340 -0.000 0.000 0.285 232 L C -0.480 176.406 176.870 0.027 0.000 1.049 232 L CA -0.563 54.268 54.840 -0.016 0.000 0.804 232 L CB 1.393 43.442 42.059 -0.017 0.000 1.195 232 L HN 0.533 nan 8.230 nan 0.000 0.428 233 K N 1.390 121.793 120.400 0.005 0.000 2.583 233 K HA 0.311 4.631 4.320 -0.000 0.000 0.260 233 K C -1.121 175.476 176.600 -0.005 0.000 0.931 233 K CA -0.327 55.980 56.287 0.033 0.000 0.849 233 K CB 1.711 34.241 32.500 0.049 0.000 1.347 233 K HN 0.492 nan 8.250 nan 0.000 0.425 234 S N 2.871 118.578 115.700 0.011 0.000 2.585 234 S HA 0.597 5.067 4.470 -0.000 0.000 0.273 234 S C -0.436 174.159 174.600 -0.008 0.000 1.339 234 S CA -0.531 57.647 58.200 -0.037 0.000 1.028 234 S CB 0.455 63.697 63.200 0.071 0.000 0.906 234 S HN 0.650 nan 8.310 nan 0.000 0.528 235 R N -0.054 120.408 120.500 -0.063 0.000 2.716 235 R HA 0.550 4.890 4.340 -0.000 0.000 0.271 235 R C -2.049 174.266 176.300 0.024 0.000 1.028 235 R CA -0.890 55.213 56.100 0.004 0.000 0.883 235 R CB 0.668 30.961 30.300 -0.012 0.000 1.250 235 R HN 0.406 nan 8.270 nan 0.000 0.465 236 I N 1.938 122.548 120.570 0.067 0.000 2.378 236 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 236 I C 0.227 176.369 176.117 0.043 0.000 0.992 236 I CA -0.613 60.738 61.300 0.084 0.000 1.154 236 I CB 1.669 39.729 38.000 0.101 0.000 1.315 236 I HN 0.708 nan 8.210 nan 0.000 0.448 237 T N 3.419 117.993 114.554 0.033 0.000 2.849 237 T HA 0.083 4.433 4.350 -0.000 0.000 0.284 237 T C 1.458 176.173 174.700 0.024 0.000 1.004 237 T CA -0.268 61.844 62.100 0.019 0.000 1.021 237 T CB 0.929 69.804 68.868 0.011 0.000 1.013 237 T HN 0.766 nan 8.240 nan 0.000 0.527 238 S N 0.318 116.029 115.700 0.018 0.000 2.500 238 S HA -0.107 4.363 4.470 -0.000 0.000 0.239 238 S C 1.257 175.868 174.600 0.018 0.000 0.989 238 S CA 0.900 59.111 58.200 0.018 0.000 0.951 238 S CB -0.344 62.865 63.200 0.015 0.000 0.759 238 S HN 0.662 nan 8.310 nan 0.000 0.523 239 E N 0.757 120.968 120.200 0.018 0.000 2.474 239 E HA 0.358 4.708 4.350 -0.000 0.000 0.194 239 E C 1.426 178.041 176.600 0.025 0.000 1.041 239 E CA 0.545 56.956 56.400 0.018 0.000 0.874 239 E CB -0.065 29.644 29.700 0.015 0.000 0.914 239 E HN 0.627 nan 8.360 nan 0.000 0.498 240 G N 1.061 109.880 108.800 0.033 0.000 2.175 240 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.244 240 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.244 240 G C 0.120 175.059 174.900 0.064 0.000 0.982 240 G CA 0.163 45.289 45.100 0.044 0.000 0.641 240 G HN 0.333 nan 8.290 nan 0.000 0.527 241 E N 0.113 120.347 120.200 0.055 0.000 2.376 241 E HA 0.376 4.726 4.350 -0.000 0.000 0.266 241 E C -0.482 176.180 176.600 0.103 0.000 1.009 241 E CA -0.810 55.629 56.400 0.066 0.000 0.902 241 E CB 0.225 29.943 29.700 0.030 0.000 0.972 241 E HN 0.329 nan 8.360 nan 0.000 0.439 242 Y N 6.241 126.541 120.300 0.001 0.000 2.326 242 Y HA 0.266 4.816 4.550 -0.000 0.000 0.337 242 Y C -0.775 175.126 175.900 0.000 0.000 1.023 242 Y CA -0.991 57.110 58.100 0.001 0.000 1.143 242 Y CB 0.572 39.033 38.460 0.001 0.000 1.183 242 Y HN 0.362 nan 8.280 nan 0.000 0.485 243 I N 10.503 130.696 120.570 -0.628 0.000 2.337 243 I HA 0.219 4.388 4.170 -0.000 0.000 0.285 243 I C -1.767 173.867 176.117 -0.805 0.000 1.041 243 I CA -2.612 58.364 61.300 -0.540 0.000 1.199 243 I CB 1.060 38.904 38.000 -0.259 0.000 1.370 243 I HN 0.571 nan 8.210 nan 0.000 0.470 244 P HA -0.136 nan 4.420 nan 0.000 0.218 244 P C 0.098 177.262 177.300 -0.225 0.000 1.165 244 P CA 1.592 64.427 63.100 -0.441 0.000 0.922 244 P CB 0.309 31.917 31.700 -0.153 0.000 0.794 245 L N -1.890 119.231 121.223 -0.169 0.000 2.568 245 L HA 0.298 4.638 4.340 -0.000 0.000 0.262 245 L C -0.789 176.024 176.870 -0.096 0.000 0.980 245 L CA -0.787 53.993 54.840 -0.100 0.000 0.882 245 L CB 1.846 43.870 42.059 -0.057 0.000 1.198 245 L HN -0.192 nan 8.230 nan 0.000 0.425 246 D N 2.172 122.515 120.400 -0.095 0.000 2.304 246 D HA 0.191 4.830 4.640 -0.000 0.000 0.250 246 D C -0.253 176.008 176.300 -0.066 0.000 1.107 246 D CA 0.236 54.187 54.000 -0.081 0.000 0.885 246 D CB 1.137 41.890 40.800 -0.078 0.000 1.192 246 D HN 0.370 nan 8.370 nan 0.000 0.436 247 Q N 3.061 122.822 119.800 -0.065 0.000 2.655 247 Q HA 0.312 4.652 4.340 -0.000 0.000 0.228 247 Q C -0.343 175.617 176.000 -0.068 0.000 1.186 247 Q CA -0.340 55.424 55.803 -0.065 0.000 1.004 247 Q CB 0.633 29.334 28.738 -0.062 0.000 1.242 247 Q HN 0.452 nan 8.270 nan 0.000 0.558 248 I N 1.232 121.759 120.570 -0.073 0.000 2.517 248 I HA 0.005 4.175 4.170 -0.000 0.000 0.285 248 I C 0.714 176.782 176.117 -0.083 0.000 1.106 248 I CA -0.122 61.134 61.300 -0.073 0.000 1.402 248 I CB 0.337 38.291 38.000 -0.076 0.000 1.399 248 I HN 0.418 nan 8.210 nan 0.000 0.535 249 D N 7.523 127.880 120.400 -0.072 0.000 2.389 249 D HA 0.203 4.843 4.640 -0.000 0.000 0.247 249 D C -0.502 175.753 176.300 -0.076 0.000 1.128 249 D CA -0.063 53.894 54.000 -0.070 0.000 0.884 249 D CB 1.080 41.840 40.800 -0.066 0.000 1.194 249 D HN 0.357 nan 8.370 nan 0.000 0.441 250 I N 3.803 124.316 120.570 -0.094 0.000 2.328 250 I HA 0.040 4.210 4.170 -0.000 0.000 0.287 250 I C 0.634 176.737 176.117 -0.023 0.000 1.012 250 I CA -0.743 60.441 61.300 -0.194 0.000 1.195 250 I CB 1.088 38.899 38.000 -0.314 0.000 1.350 250 I HN 0.300 nan 8.210 nan 0.000 0.464 251 N N 6.391 125.156 118.700 0.110 0.000 2.434 251 N HA 0.017 4.757 4.740 -0.000 0.000 0.268 251 N C 0.210 175.900 175.510 0.301 0.000 1.256 251 N CA 0.207 53.390 53.050 0.223 0.000 0.914 251 N CB 1.170 39.787 38.487 0.218 0.000 1.088 251 N HN 0.467 nan 8.380 nan 0.000 0.478 252 V N 0.843 120.895 119.914 0.230 0.000 2.988 252 V HA 0.531 4.651 4.120 -0.000 0.000 0.356 252 V C 1.087 177.268 176.094 0.146 0.000 1.380 252 V CA 0.076 62.490 62.300 0.189 0.000 1.184 252 V CB 0.087 32.036 31.823 0.210 0.000 1.204 252 V HN 0.694 nan 8.190 nan 0.000 0.530 253 G N 0.170 109.063 108.800 0.154 0.000 2.192 253 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.193 253 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.193 253 G C 0.330 175.309 174.900 0.131 0.000 0.999 253 G CA 0.225 45.393 45.100 0.113 0.000 0.659 253 G HN 0.516 nan 8.290 nan 0.000 0.503 254 F N 2.315 122.299 119.950 0.056 0.000 2.087 254 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 254 F C 2.203 178.017 175.800 0.023 0.000 1.100 254 F CA 2.647 60.673 58.000 0.043 0.000 1.226 254 F CB -0.003 39.025 39.000 0.046 0.000 0.983 254 F HN 0.214 nan 8.300 nan 0.000 0.479 255 D N -0.541 119.892 120.400 0.055 0.000 2.221 255 D HA -0.156 4.484 4.640 -0.000 0.000 0.204 255 D C 2.163 178.391 176.300 -0.119 0.000 0.982 255 D CA 1.736 55.710 54.000 -0.043 0.000 0.857 255 D CB -0.441 40.393 40.800 0.056 0.000 0.934 255 D HN 0.464 nan 8.370 nan 0.000 0.475 256 S N -1.735 113.909 115.700 -0.094 0.000 2.559 256 S HA 0.406 4.876 4.470 -0.000 0.000 0.226 256 S C 1.595 176.129 174.600 -0.109 0.000 1.000 256 S CA 0.350 58.497 58.200 -0.088 0.000 0.948 256 S CB 1.025 64.197 63.200 -0.046 0.000 0.870 256 S HN 0.267 nan 8.310 nan 0.000 0.497 257 G N 2.823 111.526 108.800 -0.162 0.000 2.162 257 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 257 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 257 G C 0.498 175.369 174.900 -0.049 0.000 0.976 257 G CA 0.348 45.361 45.100 -0.145 0.000 0.655 257 G HN 1.083 nan 8.290 nan 0.000 0.533 258 I N -1.159 119.400 120.570 -0.019 0.000 3.749 258 I HA 0.233 4.403 4.170 -0.000 0.000 0.314 258 I C 1.583 177.731 176.117 0.052 0.000 1.278 258 I CA 0.706 62.013 61.300 0.012 0.000 1.158 258 I CB -0.141 37.859 38.000 0.001 0.000 1.018 258 I HN 0.153 nan 8.210 nan 0.000 0.435 259 D N 1.552 122.003 120.400 0.085 0.000 2.333 259 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 259 D C 0.671 177.082 176.300 0.184 0.000 0.984 259 D CA -0.011 54.085 54.000 0.160 0.000 0.873 259 D CB -0.006 40.942 40.800 0.248 0.000 0.935 259 D HN 0.445 nan 8.370 nan 0.000 0.521 260 R N 1.417 121.998 120.500 0.134 0.000 2.216 260 R HA 0.447 4.787 4.340 -0.000 0.000 0.332 260 R C 0.380 176.760 176.300 0.134 0.000 1.056 260 R CA -0.313 55.878 56.100 0.151 0.000 0.901 260 R CB 1.098 31.448 30.300 0.084 0.000 1.039 260 R HN 0.290 nan 8.270 nan 0.000 0.456 261 I N -0.962 119.702 120.570 0.156 0.000 2.863 261 I HA 0.562 4.732 4.170 -0.000 0.000 0.311 261 I C -0.838 175.411 176.117 0.220 0.000 1.026 261 I CA -1.057 60.330 61.300 0.145 0.000 1.077 261 I CB 1.563 39.618 38.000 0.091 0.000 1.262 261 I HN 0.322 nan 8.210 nan 0.000 0.461 262 F N 5.499 125.475 119.950 0.043 0.000 2.382 262 F HA 0.556 5.083 4.527 -0.000 0.000 0.361 262 F C -1.464 174.379 175.800 0.071 0.000 1.109 262 F CA -1.169 56.870 58.000 0.064 0.000 1.031 262 F CB 1.078 40.110 39.000 0.053 0.000 1.234 262 F HN 0.419 nan 8.300 nan 0.000 0.445 263 L N 7.665 128.739 121.223 -0.249 0.000 2.276 263 L HA 0.445 4.785 4.340 -0.000 0.000 0.286 263 L C -0.593 176.085 176.870 -0.321 0.000 1.024 263 L CA -0.256 54.439 54.840 -0.243 0.000 0.826 263 L CB 1.405 43.403 42.059 -0.102 0.000 1.211 263 L HN 0.662 nan 8.230 nan 0.000 0.422 264 V N 1.871 121.622 119.914 -0.273 0.000 3.229 264 V HA 0.171 4.291 4.120 -0.000 0.000 0.239 264 V C 0.423 176.618 176.094 0.167 0.000 1.390 264 V CA 0.216 62.461 62.300 -0.092 0.000 1.231 264 V CB 1.255 33.068 31.823 -0.016 0.000 1.025 264 V HN 0.669 nan 8.190 nan 0.000 0.461 265 S N 0.294 116.057 115.700 0.105 0.000 2.526 265 S HA 0.632 5.102 4.470 -0.000 0.000 0.293 265 S C -2.963 171.645 174.600 0.014 0.000 1.092 265 S CA -1.517 56.753 58.200 0.117 0.000 0.980 265 S CB 1.885 65.116 63.200 0.050 0.000 1.048 265 S HN 0.083 nan 8.310 nan 0.000 0.483 266 P HA 0.057 nan 4.420 nan 0.000 0.259 266 P C -1.011 176.267 177.300 -0.036 0.000 1.155 266 P CA 0.730 63.883 63.100 0.088 0.000 0.759 266 P CB 0.031 31.838 31.700 0.179 0.000 0.753 267 I N 2.323 122.864 120.570 -0.048 0.000 2.530 267 I HA 0.209 4.378 4.170 -0.000 0.000 0.297 267 I C 0.359 176.374 176.117 -0.170 0.000 1.011 267 I CA -0.496 60.739 61.300 -0.109 0.000 1.107 267 I CB 1.995 39.944 38.000 -0.084 0.000 1.285 267 I HN 0.120 nan 8.210 nan 0.000 0.436 268 T N 6.667 121.103 114.554 -0.196 0.000 2.738 268 T HA 0.434 4.784 4.350 -0.000 0.000 0.298 268 T C -0.076 174.457 174.700 -0.279 0.000 0.962 268 T CA -0.318 61.633 62.100 -0.249 0.000 0.972 268 T CB -0.006 68.763 68.868 -0.164 0.000 0.928 268 T HN 0.131 nan 8.240 nan 0.000 0.474 269 I N 4.043 124.337 120.570 -0.459 0.000 2.496 269 I HA 0.201 4.371 4.170 -0.000 0.000 0.285 269 I C 0.119 175.819 176.117 -0.695 0.000 1.080 269 I CA -0.055 60.878 61.300 -0.611 0.000 1.404 269 I CB 0.796 38.224 38.000 -0.954 0.000 1.403 269 I HN 0.272 nan 8.210 nan 0.000 0.539 270 V N 6.086 125.752 119.914 -0.414 0.000 2.448 270 V HA 0.306 4.426 4.120 -0.000 0.000 0.295 270 V C -0.227 175.776 176.094 -0.151 0.000 1.025 270 V CA -0.694 61.438 62.300 -0.281 0.000 0.859 270 V CB 1.427 33.151 31.823 -0.166 0.000 0.988 270 V HN 0.705 nan 8.190 nan 0.000 0.431 271 H N 4.249 123.212 119.070 -0.178 0.000 2.638 271 H HA 0.423 4.979 4.556 -0.000 0.000 0.317 271 H C -0.563 174.754 175.328 -0.019 0.000 1.006 271 H CA -0.606 55.423 56.048 -0.032 0.000 1.222 271 H CB 1.194 31.020 29.762 0.107 0.000 1.419 271 H HN 0.730 nan 8.280 nan 0.000 0.489 272 E N 5.969 125.932 120.200 -0.395 0.000 2.217 272 E HA 0.119 4.469 4.350 -0.000 0.000 0.279 272 E C 0.154 176.419 176.600 -0.558 0.000 1.068 272 E CA -0.388 55.796 56.400 -0.360 0.000 0.882 272 E CB 0.941 30.531 29.700 -0.183 0.000 1.039 272 E HN 0.559 nan 8.360 nan 0.000 0.418 273 I N 5.314 125.638 120.570 -0.410 0.000 2.349 273 I HA -0.030 4.140 4.170 -0.000 0.000 0.302 273 I C 0.148 176.238 176.117 -0.045 0.000 1.180 273 I CA -0.133 61.037 61.300 -0.216 0.000 1.405 273 I CB -0.673 37.315 38.000 -0.020 0.000 1.474 273 I HN 0.481 nan 8.210 nan 0.000 0.632 274 D N 4.418 124.733 120.400 -0.142 0.000 2.595 274 D HA 0.092 4.732 4.640 -0.000 0.000 0.268 274 D C 1.155 176.991 176.300 -0.773 0.000 1.181 274 D CA -0.654 53.190 54.000 -0.260 0.000 1.085 274 D CB 0.249 40.928 40.800 -0.201 0.000 1.186 274 D HN 0.372 nan 8.370 nan 0.000 0.621 275 E N -0.153 119.465 120.200 -0.970 0.000 2.333 275 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 275 E C -0.055 176.228 176.600 -0.528 0.000 1.007 275 E CA 1.065 56.741 56.400 -1.207 0.000 0.845 275 E CB -0.362 29.000 29.700 -0.563 0.000 0.766 275 E HN 0.436 nan 8.360 nan 0.000 0.507 276 D N 0.996 121.216 120.400 -0.299 0.000 2.349 276 D HA 0.017 4.657 4.640 -0.000 0.000 0.214 276 D C 0.271 176.549 176.300 -0.037 0.000 1.063 276 D CA 0.148 54.077 54.000 -0.119 0.000 0.847 276 D CB 0.463 41.223 40.800 -0.066 0.000 0.933 276 D HN 0.053 nan 8.370 nan 0.000 0.513 277 S N 2.088 117.770 115.700 -0.031 0.000 2.537 277 S HA 0.190 4.660 4.470 -0.000 0.000 0.275 277 S C -1.509 173.161 174.600 0.116 0.000 1.272 277 S CA -1.276 56.998 58.200 0.124 0.000 1.050 277 S CB 1.643 64.957 63.200 0.190 0.000 0.961 277 S HN -0.136 nan 8.310 nan 0.000 0.496 278 P HA 0.020 nan 4.420 nan 0.000 0.234 278 P C 0.599 177.921 177.300 0.037 0.000 1.167 278 P CA 0.672 63.787 63.100 0.026 0.000 0.763 278 P CB -0.000 31.666 31.700 -0.056 0.000 0.835 279 L N -2.841 118.447 121.223 0.108 0.000 2.728 279 L HA 0.169 4.509 4.340 -0.000 0.000 0.238 279 L C 2.203 179.204 176.870 0.219 0.000 1.143 279 L CA -0.340 54.577 54.840 0.128 0.000 0.937 279 L CB -0.658 41.493 42.059 0.153 0.000 1.225 279 L HN -0.180 nan 8.230 nan 0.000 0.507 280 Y N 1.588 121.929 120.300 0.068 0.000 2.151 280 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 280 Y C 1.545 177.489 175.900 0.072 0.000 1.166 280 Y CA 1.424 59.561 58.100 0.061 0.000 1.163 280 Y CB 0.033 38.518 38.460 0.042 0.000 0.974 280 Y HN 0.197 nan 8.280 nan 0.000 0.511 281 D N 0.454 120.896 120.400 0.071 0.000 2.706 281 D HA 0.190 4.830 4.640 -0.000 0.000 0.236 281 D C -0.767 175.558 176.300 0.041 0.000 1.231 281 D CA 0.234 54.223 54.000 -0.019 0.000 0.828 281 D CB -0.386 40.420 40.800 0.009 0.000 1.015 281 D HN 0.209 nan 8.370 nan 0.000 0.484 282 L N 1.113 122.396 121.223 0.101 0.000 2.343 282 L HA 0.241 4.581 4.340 -0.000 0.000 0.278 282 L C 0.711 177.693 176.870 0.187 0.000 0.996 282 L CA -0.547 54.383 54.840 0.151 0.000 0.831 282 L CB 1.718 43.916 42.059 0.231 0.000 1.232 282 L HN -0.096 nan 8.230 nan 0.000 0.413 283 S N 1.860 117.573 115.700 0.021 0.000 2.713 283 S HA 0.326 4.796 4.470 -0.000 0.000 0.277 283 S C 0.933 175.180 174.600 -0.588 0.000 1.168 283 S CA -0.680 57.411 58.200 -0.181 0.000 0.994 283 S CB 1.947 65.041 63.200 -0.177 0.000 1.054 283 S HN 0.681 nan 8.310 nan 0.000 0.555 284 K N 0.250 119.872 120.400 -1.297 0.000 1.991 284 K HA -0.242 4.078 4.320 -0.000 0.000 0.212 284 K C 2.324 178.604 176.600 -0.535 0.000 1.049 284 K CA 1.808 57.255 56.287 -1.399 0.000 0.932 284 K CB -0.594 31.006 32.500 -1.500 0.000 0.717 284 K HN 0.778 nan 8.250 nan 0.000 0.441 285 Q N 0.311 119.879 119.800 -0.387 0.000 2.133 285 Q HA -0.245 4.095 4.340 -0.000 0.000 0.208 285 Q C 1.446 177.366 176.000 -0.134 0.000 0.991 285 Q CA 2.191 57.871 55.803 -0.206 0.000 0.867 285 Q CB -0.098 28.547 28.738 -0.156 0.000 0.911 285 Q HN 0.409 nan 8.270 nan 0.000 0.417 286 D N 0.301 120.629 120.400 -0.121 0.000 2.104 286 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 286 D C 1.889 178.200 176.300 0.018 0.000 0.994 286 D CA 1.044 55.028 54.000 -0.026 0.000 0.830 286 D CB -0.147 40.663 40.800 0.018 0.000 0.959 286 D HN 0.325 nan 8.370 nan 0.000 0.452 287 I N 1.676 122.266 120.570 0.034 0.000 2.567 287 I HA -0.168 4.002 4.170 -0.000 0.000 0.257 287 I C 1.485 177.592 176.117 -0.017 0.000 1.184 287 I CA 1.028 62.378 61.300 0.084 0.000 1.451 287 I CB -0.903 37.225 38.000 0.214 0.000 1.089 287 I HN -0.050 nan 8.210 nan 0.000 0.441 288 D N 0.770 121.143 120.400 -0.045 0.000 2.269 288 D HA -0.086 4.554 4.640 -0.000 0.000 0.208 288 D C 1.564 177.832 176.300 -0.052 0.000 0.963 288 D CA 0.717 54.686 54.000 -0.052 0.000 0.864 288 D CB 0.007 40.769 40.800 -0.064 0.000 0.936 288 D HN 0.403 nan 8.370 nan 0.000 0.505 289 N N 0.226 118.900 118.700 -0.044 0.000 2.294 289 N HA 0.099 4.839 4.740 -0.000 0.000 0.186 289 N C 0.691 176.180 175.510 -0.035 0.000 1.107 289 N CA -0.042 52.987 53.050 -0.034 0.000 0.884 289 N CB 0.641 39.116 38.487 -0.020 0.000 1.030 289 N HN -0.003 nan 8.380 nan 0.000 0.482 290 A N 0.925 123.719 122.820 -0.043 0.000 2.429 290 A HA 0.099 4.419 4.320 -0.000 0.000 0.242 290 A C 0.522 178.006 177.584 -0.167 0.000 1.088 290 A CA 0.493 52.497 52.037 -0.056 0.000 0.784 290 A CB 0.179 19.151 19.000 -0.047 0.000 1.038 290 A HN 0.105 nan 8.150 nan 0.000 0.501 291 D N -1.187 119.133 120.400 -0.133 0.000 2.594 291 D HA 0.190 4.830 4.640 -0.000 0.000 0.256 291 D C -0.144 176.098 176.300 -0.097 0.000 1.393 291 D CA -0.254 53.667 54.000 -0.132 0.000 0.797 291 D CB -0.192 40.586 40.800 -0.036 0.000 1.110 291 D HN 0.357 nan 8.370 nan 0.000 0.495 292 F N 0.870 120.827 119.950 0.012 0.000 2.373 292 F HA 0.673 5.200 4.527 -0.000 0.000 0.302 292 F C 0.179 175.975 175.800 -0.008 0.000 1.247 292 F CA -0.936 57.066 58.000 0.003 0.000 1.169 292 F CB 0.314 39.319 39.000 0.010 0.000 1.309 292 F HN -0.163 nan 8.300 nan 0.000 0.537 293 E N 0.599 121.052 120.200 0.423 0.000 2.275 293 E HA 0.500 4.850 4.350 -0.000 0.000 0.270 293 E C -1.817 174.898 176.600 0.192 0.000 0.882 293 E CA -0.722 55.814 56.400 0.226 0.000 0.758 293 E CB 1.744 31.476 29.700 0.054 0.000 1.195 293 E HN 0.734 nan 8.360 nan 0.000 0.419 294 I N 4.395 125.044 120.570 0.132 0.000 2.355 294 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 294 I C -0.539 175.479 176.117 -0.165 0.000 0.999 294 I CA -1.022 60.272 61.300 -0.010 0.000 1.163 294 I CB 1.669 39.684 38.000 0.025 0.000 1.316 294 I HN 0.301 nan 8.210 nan 0.000 0.454 295 V N 7.344 127.134 119.914 -0.206 0.000 2.432 295 V HA 0.279 4.399 4.120 -0.000 0.000 0.275 295 V C 0.190 176.064 176.094 -0.368 0.000 1.043 295 V CA -0.559 61.570 62.300 -0.285 0.000 0.925 295 V CB 1.597 33.304 31.823 -0.193 0.000 0.985 295 V HN 0.526 nan 8.190 nan 0.000 0.466 296 V N 4.298 123.876 119.914 -0.560 0.000 2.581 296 V HA 0.737 4.857 4.120 -0.000 0.000 0.303 296 V C -0.489 175.341 176.094 -0.439 0.000 1.041 296 V CA -0.642 61.295 62.300 -0.605 0.000 0.907 296 V CB 1.823 33.002 31.823 -1.074 0.000 0.994 296 V HN 0.650 nan 8.190 nan 0.000 0.442 297 I N 3.967 124.514 120.570 -0.039 0.000 2.730 297 I HA 0.631 4.800 4.170 -0.000 0.000 0.298 297 I C -1.390 174.943 176.117 0.360 0.000 1.089 297 I CA -0.859 60.526 61.300 0.142 0.000 1.041 297 I CB 2.351 40.381 38.000 0.049 0.000 1.235 297 I HN 0.617 nan 8.210 nan 0.000 0.423 298 L N 4.889 126.292 121.223 0.301 0.000 2.438 298 L HA 0.567 4.907 4.340 -0.000 0.000 0.270 298 L C -1.312 175.545 176.870 -0.022 0.000 0.972 298 L CA 0.038 54.955 54.840 0.128 0.000 0.831 298 L CB 1.873 43.964 42.059 0.054 0.000 1.273 298 L HN 0.590 nan 8.230 nan 0.000 0.405 299 E N 2.882 122.959 120.200 -0.205 0.000 2.317 299 E HA 0.882 5.232 4.350 -0.000 0.000 0.270 299 E C -0.820 175.678 176.600 -0.171 0.000 0.885 299 E CA -0.854 55.420 56.400 -0.210 0.000 0.760 299 E CB 2.402 31.939 29.700 -0.273 0.000 1.227 299 E HN 0.932 nan 8.360 nan 0.000 0.434 300 G N 1.098 109.885 108.800 -0.023 0.000 2.356 300 G HA2 0.347 4.307 3.960 -0.000 0.000 0.294 300 G HA3 0.347 4.307 3.960 -0.000 0.000 0.294 300 G C -1.432 173.501 174.900 0.055 0.000 1.423 300 G CA -0.951 44.180 45.100 0.051 0.000 0.806 300 G HN 0.280 nan 8.290 nan 0.000 0.527 301 M N 0.953 120.595 119.600 0.070 0.000 2.238 301 M HA 0.410 4.890 4.480 -0.000 0.000 0.350 301 M C 0.077 176.407 176.300 0.050 0.000 1.138 301 M CA -0.856 54.478 55.300 0.057 0.000 1.040 301 M CB 1.985 34.623 32.600 0.063 0.000 1.639 301 M HN 0.216 nan 8.290 nan 0.000 0.451 302 V N 2.937 122.871 119.914 0.033 0.000 2.521 302 V HA -0.007 4.113 4.120 -0.000 0.000 0.286 302 V C 0.621 176.740 176.094 0.042 0.000 1.034 302 V CA -0.103 62.213 62.300 0.026 0.000 1.045 302 V CB 0.605 32.433 31.823 0.007 0.000 0.974 302 V HN 0.812 nan 8.190 nan 0.000 0.480 303 E N 4.711 124.947 120.200 0.060 0.000 2.608 303 E HA 0.129 4.479 4.350 -0.000 0.000 0.259 303 E C 1.032 177.663 176.600 0.053 0.000 0.951 303 E CA 0.724 57.169 56.400 0.075 0.000 0.945 303 E CB 0.208 29.980 29.700 0.120 0.000 0.916 303 E HN 1.114 nan 8.360 nan 0.000 0.477 304 A N 2.154 125.003 122.820 0.047 0.000 3.383 304 A HA -0.214 4.105 4.320 -0.000 0.000 0.264 304 A C 0.547 178.147 177.584 0.027 0.000 1.154 304 A CA 1.679 53.737 52.037 0.036 0.000 1.179 304 A CB -2.566 16.456 19.000 0.036 0.000 1.133 304 A HN 0.812 nan 8.150 nan 0.000 0.933 305 T N -4.631 109.939 114.554 0.027 0.000 2.927 305 T HA 0.841 5.191 4.350 -0.000 0.000 0.286 305 T C 0.595 175.309 174.700 0.024 0.000 1.040 305 T CA 0.142 62.255 62.100 0.021 0.000 1.010 305 T CB 1.957 70.835 68.868 0.017 0.000 1.177 305 T HN 1.776 nan 8.240 nan 0.000 0.546 306 A N 0.373 123.205 122.820 0.020 0.000 2.535 306 A HA 0.530 4.850 4.320 -0.000 0.000 0.273 306 A C 0.444 178.042 177.584 0.023 0.000 1.267 306 A CA -0.523 51.528 52.037 0.022 0.000 0.940 306 A CB -0.465 18.546 19.000 0.018 0.000 1.101 306 A HN 0.774 nan 8.150 nan 0.000 0.521 307 M N 1.498 121.112 119.600 0.022 0.000 2.336 307 M HA 0.306 4.786 4.480 -0.000 0.000 0.342 307 M C -0.159 176.157 176.300 0.028 0.000 1.128 307 M CA -0.295 55.018 55.300 0.022 0.000 1.016 307 M CB 1.957 34.566 32.600 0.015 0.000 1.665 307 M HN 0.331 nan 8.290 nan 0.000 0.445 308 T N -0.026 114.547 114.554 0.032 0.000 2.767 308 T HA 0.485 4.834 4.350 -0.000 0.000 0.288 308 T C -0.077 174.639 174.700 0.028 0.000 0.963 308 T CA -0.755 61.369 62.100 0.040 0.000 1.019 308 T CB 0.750 69.651 68.868 0.055 0.000 0.923 308 T HN 0.563 nan 8.240 nan 0.000 0.468 309 T N 3.267 117.834 114.554 0.021 0.000 2.928 309 T HA 0.471 4.821 4.350 -0.000 0.000 0.284 309 T C -0.484 174.222 174.700 0.010 0.000 1.008 309 T CA -0.734 61.373 62.100 0.011 0.000 1.057 309 T CB 1.409 70.277 68.868 0.000 0.000 1.018 309 T HN 0.757 nan 8.240 nan 0.000 0.493 310 Q N 0.932 120.741 119.800 0.014 0.000 2.275 310 Q HA 0.477 4.817 4.340 -0.000 0.000 0.266 310 Q C -1.571 174.453 176.000 0.041 0.000 1.002 310 Q CA -0.585 55.231 55.803 0.021 0.000 0.761 310 Q CB 1.425 30.176 28.738 0.021 0.000 1.255 310 Q HN 0.803 nan 8.270 nan 0.000 0.446 311 C N 4.586 123.934 119.300 0.079 0.000 2.355 311 C HA 0.760 5.220 4.460 -0.000 0.000 0.332 311 C C -0.660 174.474 174.990 0.239 0.000 1.255 311 C CA -0.240 58.866 59.018 0.146 0.000 1.792 311 C CB 0.544 28.370 27.740 0.143 0.000 2.300 311 C HN 0.959 nan 8.230 nan 0.000 0.515 312 R N 3.267 123.857 120.500 0.150 0.000 2.837 312 R HA 0.837 5.177 4.340 -0.000 0.000 0.271 312 R C -0.924 175.278 176.300 -0.163 0.000 0.993 312 R CA -0.469 55.618 56.100 -0.022 0.000 0.931 312 R CB 2.103 32.361 30.300 -0.070 0.000 1.206 312 R HN 0.758 nan 8.270 nan 0.000 0.474 313 S N -0.239 115.176 115.700 -0.476 0.000 2.683 313 S HA 0.663 5.133 4.470 -0.000 0.000 0.269 313 S C -1.877 172.315 174.600 -0.680 0.000 1.165 313 S CA -0.328 57.536 58.200 -0.560 0.000 0.840 313 S CB 1.518 64.299 63.200 -0.699 0.000 1.169 313 S HN 0.767 nan 8.310 nan 0.000 0.490 314 S N 0.305 115.545 115.700 -0.767 0.000 2.587 314 S HA 0.772 5.241 4.470 -0.000 0.000 0.269 314 S C -2.387 171.716 174.600 -0.829 0.000 1.154 314 S CA -0.657 57.124 58.200 -0.698 0.000 0.824 314 S CB 0.985 63.968 63.200 -0.361 0.000 1.118 314 S HN 0.695 nan 8.310 nan 0.000 0.462 315 Y N 0.422 120.592 120.300 -0.216 0.000 2.373 315 Y HA 0.591 5.141 4.550 -0.000 0.000 0.336 315 Y C -0.061 175.778 175.900 -0.102 0.000 0.979 315 Y CA -0.934 57.070 58.100 -0.159 0.000 1.080 315 Y CB 1.371 39.750 38.460 -0.136 0.000 1.190 315 Y HN 0.666 nan 8.280 nan 0.000 0.446 316 L N 1.867 123.096 121.223 0.011 0.000 2.454 316 L HA 0.476 4.816 4.340 -0.000 0.000 0.256 316 L C 1.472 178.247 176.870 -0.158 0.000 1.136 316 L CA -0.495 54.295 54.840 -0.083 0.000 0.804 316 L CB 0.845 42.844 42.059 -0.101 0.000 1.181 316 L HN 0.884 nan 8.230 nan 0.000 0.469 317 A N 1.073 123.630 122.820 -0.438 0.000 2.024 317 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 317 A C 1.657 179.118 177.584 -0.205 0.000 1.164 317 A CA 1.853 53.556 52.037 -0.556 0.000 0.643 317 A CB -0.782 17.696 19.000 -0.869 0.000 0.806 317 A HN 0.930 nan 8.150 nan 0.000 0.451 318 N N -0.431 118.184 118.700 -0.143 0.000 2.398 318 N HA -0.043 4.697 4.740 -0.000 0.000 0.188 318 N C 0.554 176.052 175.510 -0.021 0.000 1.122 318 N CA 0.757 53.769 53.050 -0.064 0.000 0.866 318 N CB -0.138 38.317 38.487 -0.054 0.000 0.970 318 N HN 0.638 nan 8.380 nan 0.000 0.462 319 E N 0.212 120.404 120.200 -0.013 0.000 2.476 319 E HA 0.216 4.566 4.350 -0.000 0.000 0.196 319 E C -0.244 176.365 176.600 0.016 0.000 1.029 319 E CA -0.274 56.138 56.400 0.020 0.000 0.896 319 E CB 0.630 30.351 29.700 0.035 0.000 1.012 319 E HN 0.255 nan 8.360 nan 0.000 0.475 320 I N 2.088 122.666 120.570 0.013 0.000 2.315 320 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 320 I C -0.037 176.097 176.117 0.029 0.000 1.006 320 I CA -0.575 60.734 61.300 0.015 0.000 1.265 320 I CB 0.880 38.940 38.000 0.100 0.000 1.387 320 I HN 0.012 nan 8.210 nan 0.000 0.475 321 L N 6.059 127.258 121.223 -0.039 0.000 2.259 321 L HA 0.268 4.608 4.340 -0.000 0.000 0.288 321 L C -0.161 176.774 176.870 0.109 0.000 1.051 321 L CA -0.377 54.429 54.840 -0.057 0.000 0.824 321 L CB 0.835 42.661 42.059 -0.388 0.000 1.206 321 L HN 0.561 nan 8.230 nan 0.000 0.429 322 W N 4.558 125.900 121.300 0.069 0.000 2.266 322 W HA 0.308 4.968 4.660 -0.000 0.000 0.317 322 W C 0.893 177.489 176.519 0.128 0.000 1.310 322 W CA 0.553 57.946 57.345 0.080 0.000 1.207 322 W CB 1.466 30.958 29.460 0.053 0.000 1.199 322 W HN 0.743 nan 8.180 nan 0.000 0.544 323 G N 3.657 112.471 108.800 0.024 0.000 2.182 323 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 323 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 323 G C -0.217 174.568 174.900 -0.191 0.000 1.042 323 G CA -0.051 45.052 45.100 0.004 0.000 0.775 323 G HN 0.756 nan 8.290 nan 0.000 0.501 324 H N -0.858 118.090 119.070 -0.204 0.000 2.797 324 H HA 0.678 5.233 4.556 -0.000 0.000 0.372 324 H C 0.257 175.303 175.328 -0.470 0.000 1.168 324 H CA -0.630 55.234 56.048 -0.306 0.000 1.163 324 H CB 1.812 31.414 29.762 -0.267 0.000 1.778 324 H HN 0.290 nan 8.280 nan 0.000 0.551 325 R N 0.785 120.952 120.500 -0.555 0.000 2.808 325 R HA 0.291 4.631 4.340 -0.000 0.000 0.272 325 R C -1.111 174.775 176.300 -0.690 0.000 0.995 325 R CA -0.868 54.831 56.100 -0.669 0.000 0.917 325 R CB 2.037 31.894 30.300 -0.740 0.000 1.217 325 R HN 0.448 nan 8.270 nan 0.000 0.471 326 Y N 0.804 120.961 120.300 -0.239 0.000 2.301 326 Y HA 0.076 4.625 4.550 -0.000 0.000 0.328 326 Y C 0.990 176.913 175.900 0.039 0.000 1.242 326 Y CA -0.081 57.957 58.100 -0.104 0.000 1.323 326 Y CB 0.733 39.129 38.460 -0.107 0.000 1.266 326 Y HN 0.178 nan 8.280 nan 0.000 0.527 327 E N 3.453 123.844 120.200 0.319 0.000 2.354 327 E HA 0.191 4.541 4.350 -0.000 0.000 0.269 327 E C -2.385 174.344 176.600 0.214 0.000 1.036 327 E CA -1.800 54.804 56.400 0.340 0.000 0.876 327 E CB 0.811 30.695 29.700 0.306 0.000 1.009 327 E HN 0.337 nan 8.360 nan 0.000 0.416 328 P HA -0.018 nan 4.420 nan 0.000 0.271 328 P C 0.577 177.845 177.300 -0.052 0.000 1.216 328 P CA 0.045 63.114 63.100 -0.053 0.000 0.776 328 P CB 0.674 32.249 31.700 -0.208 0.000 0.881 329 V N 0.124 119.951 119.914 -0.146 0.000 3.556 329 V HA 0.300 4.419 4.120 -0.000 0.000 0.287 329 V C 0.221 176.245 176.094 -0.117 0.000 1.422 329 V CA 0.149 62.452 62.300 0.004 0.000 1.038 329 V CB -0.114 31.705 31.823 -0.008 0.000 0.850 329 V HN 0.220 nan 8.190 nan 0.000 0.437 330 L N 1.830 122.807 121.223 -0.410 0.000 2.287 330 L HA 0.790 5.129 4.340 -0.000 0.000 0.287 330 L C -1.181 175.351 176.870 -0.563 0.000 1.022 330 L CA -0.660 54.010 54.840 -0.283 0.000 0.814 330 L CB 1.042 42.986 42.059 -0.190 0.000 1.217 330 L HN 0.152 nan 8.230 nan 0.000 0.420 331 F N 2.753 122.752 119.950 0.082 0.000 2.551 331 F HA 0.434 4.961 4.527 -0.000 0.000 0.316 331 F C 0.170 176.002 175.800 0.053 0.000 1.089 331 F CA -0.713 57.322 58.000 0.059 0.000 0.915 331 F CB 1.719 40.730 39.000 0.019 0.000 1.186 331 F HN 0.457 nan 8.300 nan 0.000 0.456 332 E N 2.953 123.233 120.200 0.134 0.000 2.229 332 E HA 0.195 4.544 4.350 -0.000 0.000 0.283 332 E C -0.577 175.942 176.600 -0.136 0.000 1.030 332 E CA -0.433 55.882 56.400 -0.142 0.000 0.836 332 E CB 0.778 30.382 29.700 -0.160 0.000 1.068 332 E HN 0.495 nan 8.360 nan 0.000 0.401 333 E N 3.287 123.348 120.200 -0.232 0.000 2.601 333 E HA 0.104 4.454 4.350 -0.000 0.000 0.250 333 E C 0.517 176.981 176.600 -0.226 0.000 1.099 333 E CA -0.513 55.790 56.400 -0.162 0.000 0.968 333 E CB 0.565 30.197 29.700 -0.113 0.000 1.290 333 E HN 0.505 nan 8.360 nan 0.000 0.505 334 K N -0.242 120.014 120.400 -0.239 0.000 2.057 334 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 334 K C 1.421 177.756 176.600 -0.442 0.000 1.050 334 K CA 1.428 57.490 56.287 -0.374 0.000 0.935 334 K CB 0.139 32.338 32.500 -0.501 0.000 0.715 334 K HN 0.340 nan 8.250 nan 0.000 0.439 335 H N -3.680 115.340 119.070 -0.083 0.000 2.800 335 H HA 0.119 4.675 4.556 -0.001 0.000 0.257 335 H C 0.698 175.990 175.328 -0.060 0.000 0.967 335 H CA 0.876 56.891 56.048 -0.055 0.000 1.192 335 H CB -0.043 29.706 29.762 -0.021 0.000 1.441 335 H HN 0.154 nan 8.280 nan 0.000 0.461 336 Y N -0.284 120.025 120.300 0.016 0.000 2.833 336 Y HA 0.697 5.246 4.550 -0.000 0.000 0.323 336 Y C -1.165 174.651 175.900 -0.141 0.000 1.220 336 Y CA -1.343 56.776 58.100 0.032 0.000 1.174 336 Y CB 0.717 nan 38.460 nan 0.000 1.404 336 Y HN -0.057 nan 8.280 nan 0.000 0.607 337 Y N 0.934 121.247 120.300 0.022 0.000 2.462 337 Y HA 0.510 5.060 4.550 -0.001 0.000 0.346 337 Y C -0.043 175.843 175.900 -0.023 0.000 0.976 337 Y CA -1.610 56.524 58.100 0.056 0.000 1.044 337 Y CB 2.270 40.846 38.460 0.193 0.000 1.230 337 Y HN 0.666 nan 8.280 nan 0.000 0.455 338 K N 1.003 121.493 120.400 0.149 0.000 2.203 338 K HA 0.866 5.186 4.320 -0.000 0.000 0.251 338 K C -1.767 174.887 176.600 0.090 0.000 0.944 338 K CA -0.898 55.423 56.287 0.057 0.000 0.829 338 K CB 2.117 34.661 32.500 0.073 0.000 1.125 338 K HN 0.394 nan 8.250 nan 0.000 0.430 339 V N 2.316 122.215 119.914 -0.025 0.000 2.384 339 V HA 0.132 4.252 4.120 -0.000 0.000 0.287 339 V C -0.969 175.154 176.094 0.048 0.000 1.020 339 V CA -0.625 61.662 62.300 -0.022 0.000 0.850 339 V CB 1.360 33.114 31.823 -0.115 0.000 0.987 339 V HN 0.868 nan 8.190 nan 0.000 0.436 340 D N 3.468 123.940 120.400 0.119 0.000 2.485 340 D HA 0.240 4.880 4.640 -0.000 0.000 0.221 340 D C 0.587 176.976 176.300 0.148 0.000 1.112 340 D CA -0.284 53.818 54.000 0.169 0.000 0.911 340 D CB 0.630 41.559 40.800 0.215 0.000 1.019 340 D HN 0.516 nan 8.370 nan 0.000 0.516 341 Y N 1.187 121.597 120.300 0.183 0.000 2.483 341 Y HA -0.203 4.347 4.550 -0.000 0.000 0.291 341 Y C 2.575 178.574 175.900 0.165 0.000 1.143 341 Y CA 1.121 59.310 58.100 0.148 0.000 1.289 341 Y CB -0.002 38.477 38.460 0.032 0.000 0.983 341 Y HN 0.397 nan 8.280 nan 0.000 0.556 342 S N -0.418 115.452 115.700 0.284 0.000 2.507 342 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 342 S C 1.686 176.432 174.600 0.244 0.000 0.988 342 S CA 0.659 58.999 58.200 0.233 0.000 0.944 342 S CB -0.105 63.196 63.200 0.168 0.000 0.762 342 S HN 0.265 nan 8.310 nan 0.000 0.526 343 R N -0.529 120.124 120.500 0.255 0.000 2.312 343 R HA 0.447 4.787 4.340 -0.000 0.000 0.205 343 R C 1.261 177.712 176.300 0.250 0.000 0.904 343 R CA -0.109 56.140 56.100 0.249 0.000 1.052 343 R CB -0.902 29.554 30.300 0.260 0.000 1.014 343 R HN 0.436 nan 8.270 nan 0.000 0.503 344 F N 1.034 121.032 119.950 0.080 0.000 2.043 344 F HA -0.338 4.189 4.527 -0.000 0.000 0.297 344 F C 1.861 177.637 175.800 -0.040 0.000 1.118 344 F CA 2.065 60.039 58.000 -0.043 0.000 1.202 344 F CB -0.031 38.899 39.000 -0.117 0.000 0.965 344 F HN 0.215 nan 8.300 nan 0.000 0.482 345 H N -0.099 119.160 119.070 0.315 0.000 2.548 345 H HA 0.087 4.643 4.556 -0.000 0.000 0.268 345 H C 0.492 175.963 175.328 0.238 0.000 0.975 345 H CA 0.425 56.620 56.048 0.245 0.000 1.195 345 H CB -0.213 29.726 29.762 0.296 0.000 1.397 345 H HN 0.119 nan 8.280 nan 0.000 0.572 346 K N 2.012 122.604 120.400 0.319 0.000 2.237 346 K HA 0.148 4.468 4.320 -0.000 0.000 0.270 346 K C 0.892 177.648 176.600 0.260 0.000 1.015 346 K CA 0.096 56.543 56.287 0.266 0.000 0.949 346 K CB 1.170 33.813 32.500 0.238 0.000 0.976 346 K HN 0.263 nan 8.250 nan 0.000 0.472 347 T N -1.494 113.178 114.554 0.197 0.000 2.812 347 T HA 0.662 5.012 4.350 -0.000 0.000 0.294 347 T C -1.038 173.794 174.700 0.220 0.000 1.159 347 T CA -0.894 61.272 62.100 0.109 0.000 1.008 347 T CB 1.052 69.886 68.868 -0.056 0.000 1.289 347 T HN 0.554 nan 8.240 nan 0.000 0.514 348 Y N -1.548 118.826 120.300 0.123 0.000 2.581 348 Y HA 0.803 5.352 4.550 -0.000 0.000 0.345 348 Y C -0.544 175.319 175.900 -0.060 0.000 1.036 348 Y CA -1.335 56.806 58.100 0.068 0.000 1.042 348 Y CB 0.961 39.442 38.460 0.036 0.000 1.289 348 Y HN 0.755 nan 8.280 nan 0.000 0.471 349 E N 1.042 121.239 120.200 -0.005 0.000 2.373 349 E HA 0.499 4.849 4.350 -0.000 0.000 0.263 349 E C -1.173 175.379 176.600 -0.079 0.000 1.073 349 E CA -0.742 55.480 56.400 -0.296 0.000 0.894 349 E CB 1.754 31.315 29.700 -0.231 0.000 1.008 349 E HN 0.521 nan 8.360 nan 0.000 0.420 350 V N 4.432 124.246 119.914 -0.167 0.000 2.465 350 V HA 0.103 4.222 4.120 -0.000 0.000 0.263 350 V C -2.025 174.046 176.094 -0.038 0.000 0.981 350 V CA -1.103 61.166 62.300 -0.052 0.000 0.838 350 V CB 0.976 32.753 31.823 -0.076 0.000 1.068 350 V HN 0.567 nan 8.190 nan 0.000 0.458 351 P HA -0.185 nan 4.420 nan 0.000 0.217 351 P C 1.514 178.831 177.300 0.027 0.000 1.148 351 P CA 1.505 64.609 63.100 0.008 0.000 0.828 351 P CB 0.147 31.852 31.700 0.009 0.000 0.783 352 N N -1.238 117.476 118.700 0.022 0.000 2.364 352 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 352 N C -0.214 175.321 175.510 0.042 0.000 1.022 352 N CA 0.376 53.443 53.050 0.027 0.000 0.883 352 N CB -0.216 38.282 38.487 0.019 0.000 0.965 352 N HN 0.058 nan 8.380 nan 0.000 0.438 353 T N 3.211 117.794 114.554 0.049 0.000 2.822 353 T HA 0.047 4.396 4.350 -0.000 0.000 0.288 353 T C -2.320 172.488 174.700 0.180 0.000 0.991 353 T CA -0.680 61.470 62.100 0.083 0.000 1.176 353 T CB 0.990 69.897 68.868 0.065 0.000 0.951 353 T HN 0.186 nan 8.240 nan 0.000 0.526 354 P HA 0.115 nan 4.420 nan 0.000 0.266 354 P C 0.448 177.975 177.300 0.378 0.000 1.195 354 P CA -0.056 63.165 63.100 0.200 0.000 0.768 354 P CB 0.475 32.267 31.700 0.152 0.000 0.838 355 L N 1.102 122.441 121.223 0.193 0.000 2.585 355 L HA 0.119 4.459 4.340 -0.000 0.000 0.226 355 L C 1.059 177.888 176.870 -0.069 0.000 1.113 355 L CA 0.012 54.857 54.840 0.009 0.000 0.876 355 L CB -0.308 41.683 42.059 -0.113 0.000 1.072 355 L HN 0.468 nan 8.230 nan 0.000 0.468 356 C N -0.749 118.594 119.300 0.071 0.000 2.422 356 C HA 0.597 5.057 4.460 -0.000 0.000 0.364 356 C C 1.463 176.539 174.990 0.144 0.000 1.251 356 C CA -1.324 57.718 59.018 0.039 0.000 2.441 356 C CB 0.817 28.573 27.740 0.025 0.000 2.393 356 C HN 0.415 nan 8.230 nan 0.000 0.606 357 S N 1.411 117.154 115.700 0.072 0.000 2.589 357 S HA 0.406 4.876 4.470 -0.000 0.000 0.265 357 S C 1.149 175.770 174.600 0.035 0.000 1.342 357 S CA 0.073 58.334 58.200 0.100 0.000 1.005 357 S CB 0.557 63.750 63.200 -0.012 0.000 0.909 357 S HN 1.790 nan 8.310 nan 0.000 0.555 358 A N 1.236 124.070 122.820 0.024 0.000 1.972 358 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 358 A C 2.297 179.755 177.584 -0.210 0.000 1.169 358 A CA 1.591 53.632 52.037 0.008 0.000 0.635 358 A CB -0.815 18.294 19.000 0.181 0.000 0.810 358 A HN 0.944 nan 8.150 nan 0.000 0.446 359 R N -0.274 119.831 120.500 -0.658 0.000 2.066 359 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 359 R C 1.378 177.523 176.300 -0.259 0.000 1.131 359 R CA 1.760 57.380 56.100 -0.801 0.000 0.955 359 R CB -0.368 29.409 30.300 -0.873 0.000 0.851 359 R HN 0.416 nan 8.270 nan 0.000 0.432 360 D N 0.844 121.143 120.400 -0.168 0.000 2.123 360 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 360 D C 1.985 178.267 176.300 -0.031 0.000 0.992 360 D CA 1.226 55.183 54.000 -0.071 0.000 0.833 360 D CB -0.196 40.578 40.800 -0.042 0.000 0.954 360 D HN 0.300 nan 8.370 nan 0.000 0.455 361 L N 0.364 121.578 121.223 -0.014 0.000 2.141 361 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 361 L C 2.449 179.334 176.870 0.024 0.000 1.094 361 L CA 0.873 55.723 54.840 0.017 0.000 0.763 361 L CB -0.280 41.800 42.059 0.036 0.000 0.908 361 L HN -0.016 nan 8.230 nan 0.000 0.437 362 A N -0.033 122.805 122.820 0.029 0.000 1.872 362 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 362 A C 2.095 179.706 177.584 0.045 0.000 1.187 362 A CA 1.098 53.175 52.037 0.067 0.000 0.614 362 A CB -0.292 18.802 19.000 0.157 0.000 0.826 362 A HN 0.405 nan 8.150 nan 0.000 0.442 363 E N -0.337 119.876 120.200 0.022 0.000 2.347 363 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 363 E C 1.085 177.692 176.600 0.012 0.000 1.008 363 E CA 0.526 56.936 56.400 0.017 0.000 0.852 363 E CB -0.072 29.629 29.700 0.001 0.000 0.783 363 E HN 0.505 nan 8.360 nan 0.000 0.505 364 K N 1.614 122.019 120.400 0.010 0.000 2.968 364 K HA 0.041 4.361 4.320 -0.000 0.000 0.249 364 K C -0.471 176.137 176.600 0.013 0.000 1.062 364 K CA 0.229 56.522 56.287 0.009 0.000 1.215 364 K CB -0.019 32.485 32.500 0.008 0.000 1.097 364 K HN -0.087 nan 8.250 nan 0.000 0.462 365 K N 0.000 120.409 120.400 0.016 0.000 2.780 365 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 365 K CA 0.000 56.296 56.287 0.016 0.000 0.838 365 K CB 0.000 32.511 32.500 0.019 0.000 1.064 365 K HN 0.000 nan 8.250 nan 0.000 0.543