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 3n0i_1_B DATA FIRST_RESID 181 DATA SEQUENCE YDTRTLWTTP DTSPNCTIAQ DKDSKLTLVL TKCGSQILAN VSLIVVAGKY DATA SEQUENCE HIINNKTNPK IKSFTIKLLF NKNGVLLDNS NLGKAYWNFR SGNSNVSTAY DATA SEQUENCE EKAIGFMPNL VAYPKPSNSK KYARDIVYGT IYLGGKPDQP AVIKTTFNQE DATA SEQUENCE TGCEYSITFN FSWSKTYENV EFETTSFTFS YIAQE 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 181 Y HA 0.000 nan 4.550 nan 0.000 0.201 181 Y C 0.000 175.833 175.900 -0.112 0.000 1.272 181 Y CA 0.000 58.059 58.100 -0.069 0.000 1.940 181 Y CB 0.000 38.414 38.460 -0.076 0.000 1.050 182 D N 3.905 124.232 120.400 -0.121 0.000 2.393 182 D HA 0.331 5.105 4.640 0.222 0.000 0.232 182 D C 1.433 177.636 176.300 -0.161 0.000 1.192 182 D CA 0.636 54.548 54.000 -0.147 0.000 0.882 182 D CB 1.401 42.086 40.800 -0.191 0.000 1.038 182 D HN 0.751 nan 8.370 nan 0.000 0.499 183 T N 0.015 114.428 114.554 -0.235 0.000 3.113 183 T HA 0.036 4.520 4.350 0.222 0.000 0.256 183 T C 1.744 176.420 174.700 -0.039 0.000 1.131 183 T CA 0.662 62.504 62.100 -0.429 0.000 1.074 183 T CB -0.082 68.533 68.868 -0.422 0.000 0.944 183 T HN 0.290 nan 8.240 nan 0.000 0.516 184 R N 0.595 121.127 120.500 0.053 0.000 2.317 184 R HA 0.409 4.883 4.340 0.222 0.000 0.208 184 R C 0.952 177.421 176.300 0.282 0.000 0.914 184 R CA 0.319 56.522 56.100 0.173 0.000 1.060 184 R CB -0.642 29.660 30.300 0.003 0.000 1.015 184 R HN 0.480 nan 8.270 nan 0.000 0.498 185 T N 0.710 115.349 114.554 0.141 0.000 2.881 185 T HA 0.541 5.024 4.350 0.222 0.000 0.291 185 T C -0.913 173.555 174.700 -0.386 0.000 0.990 185 T CA -0.385 61.657 62.100 -0.097 0.000 0.976 185 T CB 1.249 69.918 68.868 -0.332 0.000 0.970 185 T HN 0.216 nan 8.240 nan 0.000 0.438 186 L N 4.953 125.772 121.223 -0.674 0.000 2.295 186 L HA 0.762 5.235 4.340 0.222 0.000 0.285 186 L C -0.740 175.770 176.870 -0.601 0.000 1.035 186 L CA -0.663 53.532 54.840 -1.076 0.000 0.806 186 L CB 0.962 42.094 42.059 -1.545 0.000 1.214 186 L HN 0.714 nan 8.230 nan 0.000 0.426 187 W N 1.905 122.751 121.300 -0.757 0.000 2.988 187 W HA 0.373 5.146 4.660 0.188 0.000 0.355 187 W C 0.130 176.608 176.519 -0.070 0.000 1.233 187 W CA -1.009 56.160 57.345 -0.293 0.000 1.176 187 W CB 0.415 29.824 29.460 -0.084 0.000 1.477 187 W HN 0.419 nan 8.180 nan 0.000 0.582 188 T N -1.413 113.306 114.554 0.276 0.000 3.129 188 T HA 0.302 4.786 4.350 0.222 0.000 0.251 188 T C 0.798 175.357 174.700 -0.234 0.000 1.117 188 T CA 0.955 63.161 62.100 0.177 0.000 1.034 188 T CB -1.099 67.902 68.868 0.222 0.000 0.968 188 T HN 1.668 nan 8.240 nan 0.000 0.526 189 T N -0.450 113.515 114.554 -0.982 0.000 0.541 189 T HA -0.092 4.391 4.350 0.222 0.000 0.774 189 T C -2.610 171.569 174.700 -0.868 0.000 0.992 189 T CA -0.052 61.236 62.100 -1.355 0.000 4.077 189 T CB -1.450 67.081 68.868 -0.562 0.000 2.303 189 T HN 0.228 nan 8.240 nan 0.000 0.398 190 P HA 0.213 nan 4.420 nan 0.000 0.261 190 P C 0.259 177.429 177.300 -0.217 0.000 1.352 190 P CA 0.505 63.376 63.100 -0.381 0.000 0.891 190 P CB -0.279 31.252 31.700 -0.281 0.000 1.383 191 D N 0.236 120.501 120.400 -0.225 0.000 2.393 191 D HA 0.021 4.794 4.640 0.222 0.000 0.246 191 D C 0.842 177.068 176.300 -0.122 0.000 1.275 191 D CA 0.051 53.961 54.000 -0.150 0.000 0.979 191 D CB -0.343 40.364 40.800 -0.155 0.000 1.101 191 D HN -0.105 nan 8.370 nan 0.000 0.505 192 T N -3.912 110.582 114.554 -0.100 0.000 3.176 192 T HA 0.203 4.687 4.350 0.222 0.000 0.263 192 T C 0.544 175.188 174.700 -0.093 0.000 1.021 192 T CA -0.568 61.483 62.100 -0.081 0.000 0.905 192 T CB -0.584 68.248 68.868 -0.059 0.000 1.057 192 T HN 0.321 nan 8.240 nan 0.000 0.558 193 S N 3.374 118.998 115.700 -0.126 0.000 2.488 193 S HA 0.321 4.924 4.470 0.222 0.000 0.278 193 S C -2.478 172.048 174.600 -0.122 0.000 1.259 193 S CA -1.268 56.846 58.200 -0.143 0.000 1.061 193 S CB -0.003 63.064 63.200 -0.222 0.000 0.910 193 S HN 0.200 nan 8.310 nan 0.000 0.491 194 P HA 0.119 nan 4.420 nan 0.000 0.262 194 P C -0.179 177.090 177.300 -0.052 0.000 1.182 194 P CA 0.161 63.219 63.100 -0.070 0.000 0.761 194 P CB 0.302 31.961 31.700 -0.068 0.000 0.795 195 N N 0.984 119.672 118.700 -0.020 0.000 2.116 195 N HA 0.098 4.972 4.740 0.222 0.000 0.230 195 N C -0.985 174.545 175.510 0.034 0.000 1.326 195 N CA -0.117 52.950 53.050 0.027 0.000 0.867 195 N CB -0.272 38.250 38.487 0.058 0.000 1.174 195 N HN 0.282 nan 8.380 nan 0.000 0.506 196 C N 0.388 119.691 119.300 0.006 0.000 2.783 196 C HA 0.761 5.354 4.460 0.222 0.000 0.312 196 C C -1.113 173.867 174.990 -0.016 0.000 1.182 196 C CA -0.082 58.938 59.018 0.003 0.000 1.432 196 C CB 1.050 28.797 27.740 0.011 0.000 1.933 196 C HN 0.371 nan 8.230 nan 0.000 0.473 197 T N 6.085 120.632 114.554 -0.013 0.000 2.842 197 T HA 0.405 4.888 4.350 0.222 0.000 0.308 197 T C 0.860 175.548 174.700 -0.020 0.000 1.041 197 T CA -0.186 61.902 62.100 -0.020 0.000 0.964 197 T CB 0.856 69.718 68.868 -0.012 0.000 0.972 197 T HN 0.584 nan 8.240 nan 0.000 0.460 198 I N 1.378 121.921 120.570 -0.046 0.000 2.522 198 I HA 0.181 4.485 4.170 0.222 0.000 0.240 198 I C 2.341 178.467 176.117 0.014 0.000 1.078 198 I CA 0.446 61.709 61.300 -0.063 0.000 1.422 198 I CB -0.090 37.749 38.000 -0.269 0.000 1.188 198 I HN 0.645 nan 8.210 nan 0.000 0.442 199 A N -0.371 122.475 122.820 0.044 0.000 2.070 199 A HA 0.207 4.661 4.320 0.222 0.000 0.202 199 A C 0.656 178.246 177.584 0.010 0.000 1.277 199 A CA 0.091 52.169 52.037 0.067 0.000 0.872 199 A CB 0.155 19.198 19.000 0.073 0.000 0.933 199 A HN 0.516 nan 8.150 nan 0.000 0.475 200 Q N -0.636 119.158 119.800 -0.011 0.000 2.462 200 Q HA 0.459 4.933 4.340 0.222 0.000 0.285 200 Q C -1.684 174.301 176.000 -0.025 0.000 1.035 200 Q CA -0.891 54.899 55.803 -0.021 0.000 0.799 200 Q CB 0.752 29.472 28.738 -0.030 0.000 1.452 200 Q HN 0.006 nan 8.270 nan 0.000 0.404 201 D N 1.626 122.013 120.400 -0.021 0.000 2.581 201 D HA -0.072 4.702 4.640 0.222 0.000 0.238 201 D C -0.430 175.853 176.300 -0.028 0.000 1.145 201 D CA 1.104 55.092 54.000 -0.019 0.000 0.866 201 D CB 0.338 41.130 40.800 -0.014 0.000 1.151 201 D HN 0.578 nan 8.370 nan 0.000 0.500 202 K N 2.441 122.826 120.400 -0.025 0.000 3.156 202 K HA -0.226 4.227 4.320 0.222 0.000 0.266 202 K C -0.084 176.483 176.600 -0.055 0.000 0.966 202 K CA 0.849 57.117 56.287 -0.033 0.000 0.719 202 K CB -0.957 31.527 32.500 -0.026 0.000 1.333 202 K HN 0.636 nan 8.250 nan 0.000 0.468 203 D N -0.473 119.890 120.400 -0.062 0.000 2.349 203 D HA -0.036 4.737 4.640 0.222 0.000 0.224 203 D C 0.347 176.587 176.300 -0.101 0.000 1.029 203 D CA 0.564 54.511 54.000 -0.088 0.000 0.879 203 D CB 0.228 40.979 40.800 -0.081 0.000 0.906 203 D HN 0.290 nan 8.370 nan 0.000 0.528 204 S N -1.750 113.901 115.700 -0.081 0.000 2.565 204 S HA 0.537 5.141 4.470 0.222 0.000 0.269 204 S C -1.128 173.442 174.600 -0.049 0.000 1.153 204 S CA -1.278 56.877 58.200 -0.075 0.000 0.835 204 S CB 2.189 65.331 63.200 -0.095 0.000 1.122 204 S HN 0.024 nan 8.310 nan 0.000 0.462 205 K N 1.247 121.623 120.400 -0.040 0.000 2.367 205 K HA 0.604 5.057 4.320 0.222 0.000 0.263 205 K C -1.418 175.180 176.600 -0.002 0.000 1.000 205 K CA -0.807 55.466 56.287 -0.025 0.000 0.891 205 K CB 0.810 33.288 32.500 -0.038 0.000 1.117 205 K HN 0.651 nan 8.250 nan 0.000 0.443 206 L N 4.387 125.623 121.223 0.020 0.000 2.278 206 L HA 0.407 4.880 4.340 0.222 0.000 0.287 206 L C -0.871 176.037 176.870 0.063 0.000 1.072 206 L CA 0.529 55.395 54.840 0.044 0.000 0.819 206 L CB 0.974 43.073 42.059 0.067 0.000 1.176 206 L HN 0.713 nan 8.230 nan 0.000 0.435 207 T N 6.774 121.363 114.554 0.060 0.000 2.738 207 T HA 0.527 5.010 4.350 0.222 0.000 0.298 207 T C -0.735 174.046 174.700 0.136 0.000 0.962 207 T CA -0.161 61.983 62.100 0.072 0.000 0.972 207 T CB 0.564 69.453 68.868 0.036 0.000 0.928 207 T HN 0.427 nan 8.240 nan 0.000 0.474 208 L N 5.238 126.600 121.223 0.231 0.000 2.409 208 L HA 0.734 5.207 4.340 0.222 0.000 0.272 208 L C -1.336 175.792 176.870 0.430 0.000 0.980 208 L CA -0.654 54.389 54.840 0.338 0.000 0.826 208 L CB 1.869 44.183 42.059 0.426 0.000 1.268 208 L HN 0.409 nan 8.230 nan 0.000 0.407 209 V N 6.299 126.423 119.914 0.351 0.000 2.483 209 V HA 0.493 4.746 4.120 0.222 0.000 0.297 209 V C -0.411 175.825 176.094 0.237 0.000 1.027 209 V CA -0.517 61.982 62.300 0.333 0.000 0.855 209 V CB 1.684 33.693 31.823 0.311 0.000 0.995 209 V HN 0.592 nan 8.190 nan 0.000 0.424 210 L N 4.289 125.646 121.223 0.223 0.000 2.298 210 L HA 0.591 5.064 4.340 0.222 0.000 0.284 210 L C -0.066 176.912 176.870 0.180 0.000 1.013 210 L CA -0.110 54.858 54.840 0.213 0.000 0.824 210 L CB 1.848 44.125 42.059 0.363 0.000 1.221 210 L HN 0.574 nan 8.230 nan 0.000 0.418 211 T N 2.668 117.271 114.554 0.081 0.000 2.786 211 T HA 0.212 4.695 4.350 0.222 0.000 0.283 211 T C -0.170 174.497 174.700 -0.056 0.000 0.992 211 T CA -0.563 61.564 62.100 0.046 0.000 0.954 211 T CB 1.576 70.429 68.868 -0.024 0.000 0.934 211 T HN 0.364 nan 8.240 nan 0.000 0.440 212 K N 2.480 122.819 120.400 -0.101 0.000 2.316 212 K HA 0.293 4.746 4.320 0.222 0.000 0.289 212 K C -0.695 175.767 176.600 -0.230 0.000 1.070 212 K CA -0.495 55.583 56.287 -0.348 0.000 0.928 212 K CB 0.042 32.128 32.500 -0.689 0.000 1.039 212 K HN 0.638 nan 8.250 nan 0.000 0.480 213 C N 5.197 124.364 119.300 -0.222 0.000 2.364 213 C HA 0.422 5.016 4.460 0.222 0.000 0.405 213 C C 1.105 175.989 174.990 -0.176 0.000 1.122 213 C CA -0.365 58.553 59.018 -0.167 0.000 1.601 213 C CB -1.143 26.514 27.740 -0.137 0.000 1.601 213 C HN 1.206 nan 8.230 nan 0.000 0.509 214 G N 2.774 111.462 108.800 -0.188 0.000 2.596 214 G HA2 -0.332 3.762 3.960 0.222 0.000 0.304 214 G HA3 -0.332 3.762 3.960 0.222 0.000 0.304 214 G C 1.276 176.059 174.900 -0.195 0.000 1.189 214 G CA 0.647 45.644 45.100 -0.172 0.000 0.986 214 G HN 0.530 nan 8.290 nan 0.000 0.548 215 S N 1.338 116.946 115.700 -0.153 0.000 2.555 215 S HA 0.160 4.764 4.470 0.222 0.000 0.230 215 S C 1.023 175.521 174.600 -0.171 0.000 0.978 215 S CA 1.520 59.633 58.200 -0.146 0.000 0.934 215 S CB 0.014 63.152 63.200 -0.104 0.000 0.766 215 S HN 0.540 nan 8.310 nan 0.000 0.533 216 Q N 0.521 120.202 119.800 -0.199 0.000 2.342 216 Q HA 0.443 4.917 4.340 0.222 0.000 0.267 216 Q C -1.182 174.605 176.000 -0.356 0.000 1.038 216 Q CA -0.665 54.990 55.803 -0.246 0.000 0.832 216 Q CB 1.476 30.112 28.738 -0.169 0.000 1.323 216 Q HN 0.136 nan 8.270 nan 0.000 0.448 217 I N 3.084 123.317 120.570 -0.563 0.000 2.315 217 I HA 0.184 4.488 4.170 0.222 0.000 0.291 217 I C -0.370 175.461 176.117 -0.477 0.000 1.006 217 I CA -0.657 60.269 61.300 -0.623 0.000 1.265 217 I CB 0.775 38.138 38.000 -1.061 0.000 1.387 217 I HN 0.474 nan 8.210 nan 0.000 0.475 218 L N 7.205 128.253 121.223 -0.292 0.000 2.265 218 L HA 0.643 5.116 4.340 0.222 0.000 0.288 218 L C 0.059 176.788 176.870 -0.235 0.000 1.058 218 L CA 0.041 54.741 54.840 -0.233 0.000 0.809 218 L CB 0.773 42.740 42.059 -0.154 0.000 1.179 218 L HN 0.703 nan 8.230 nan 0.000 0.429 219 A N 5.380 127.959 122.820 -0.401 0.000 2.342 219 A HA 0.614 5.068 4.320 0.222 0.000 0.323 219 A C -0.830 176.499 177.584 -0.425 0.000 1.125 219 A CA -0.716 51.038 52.037 -0.472 0.000 0.785 219 A CB 0.779 19.164 19.000 -1.025 0.000 1.221 219 A HN 0.757 nan 8.150 nan 0.000 0.463 220 N N 1.652 120.282 118.700 -0.117 0.000 2.352 220 N HA 0.544 5.418 4.740 0.222 0.000 0.291 220 N C -2.155 173.435 175.510 0.133 0.000 1.040 220 N CA -0.145 52.907 53.050 0.004 0.000 0.864 220 N CB 2.081 40.593 38.487 0.041 0.000 1.440 220 N HN 0.519 nan 8.380 nan 0.000 0.483 221 V N 2.312 122.347 119.914 0.201 0.000 2.841 221 V HA 0.753 5.006 4.120 0.222 0.000 0.310 221 V C -0.944 175.268 176.094 0.198 0.000 1.090 221 V CA -0.231 62.186 62.300 0.195 0.000 0.930 221 V CB 2.061 33.991 31.823 0.179 0.000 1.014 221 V HN 0.897 nan 8.190 nan 0.000 0.425 222 S N 5.731 121.517 115.700 0.143 0.000 2.638 222 S HA 0.885 5.488 4.470 0.222 0.000 0.274 222 S C -1.623 173.042 174.600 0.109 0.000 1.157 222 S CA -0.791 57.498 58.200 0.148 0.000 0.826 222 S CB 1.888 65.157 63.200 0.115 0.000 1.139 222 S HN 1.316 nan 8.310 nan 0.000 0.474 223 L N 0.723 122.004 121.223 0.096 0.000 2.455 223 L HA 0.736 5.209 4.340 0.222 0.000 0.264 223 L C -1.906 174.989 176.870 0.041 0.000 0.968 223 L CA -0.617 54.245 54.840 0.036 0.000 0.827 223 L CB 1.672 43.681 42.059 -0.083 0.000 1.317 223 L HN 0.888 nan 8.230 nan 0.000 0.407 224 I N 5.387 125.970 120.570 0.022 0.000 2.410 224 I HA 0.431 4.734 4.170 0.222 0.000 0.286 224 I C -0.745 175.380 176.117 0.014 0.000 1.009 224 I CA -0.845 60.471 61.300 0.027 0.000 1.111 224 I CB 1.906 39.907 38.000 0.002 0.000 1.262 224 I HN 0.237 nan 8.210 nan 0.000 0.443 225 V N 6.870 126.822 119.914 0.063 0.000 2.465 225 V HA 0.128 4.382 4.120 0.222 0.000 0.279 225 V C 0.881 176.979 176.094 0.008 0.000 1.045 225 V CA -0.338 61.971 62.300 0.015 0.000 0.938 225 V CB 1.551 33.387 31.823 0.022 0.000 0.986 225 V HN 0.689 nan 8.190 nan 0.000 0.467 226 V N 1.405 121.217 119.914 -0.169 0.000 3.621 226 V HA 0.798 5.052 4.120 0.222 0.000 0.263 226 V C 0.538 176.163 176.094 -0.781 0.000 1.272 226 V CA 0.820 62.873 62.300 -0.411 0.000 1.080 226 V CB 0.184 31.868 31.823 -0.232 0.000 0.816 226 V HN 0.994 nan 8.190 nan 0.000 0.451 227 A N -1.252 121.299 122.820 -0.448 0.000 2.581 227 A HA 0.836 5.290 4.320 0.222 0.000 0.290 227 A C 0.327 177.856 177.584 -0.091 0.000 1.119 227 A CA 0.093 51.956 52.037 -0.291 0.000 0.670 227 A CB 0.575 19.457 19.000 -0.197 0.000 1.280 227 A HN 2.018 nan 8.150 nan 0.000 0.425 228 G N 0.019 108.792 108.800 -0.045 0.000 2.693 228 G HA2 -0.134 3.959 3.960 0.222 0.000 0.226 228 G HA3 -0.134 3.959 3.960 0.222 0.000 0.226 228 G C 0.788 175.646 174.900 -0.070 0.000 1.354 228 G CA 0.933 46.002 45.100 -0.051 0.000 0.873 228 G HN 1.637 nan 8.290 nan 0.000 0.562 229 K N -1.137 119.152 120.400 -0.184 0.000 2.113 229 K HA -0.113 4.340 4.320 0.222 0.000 0.208 229 K C 1.760 178.073 176.600 -0.479 0.000 1.047 229 K CA 2.549 58.608 56.287 -0.380 0.000 0.928 229 K CB -0.239 31.904 32.500 -0.594 0.000 0.716 229 K HN 0.541 nan 8.250 nan 0.000 0.446 230 Y N -0.960 119.276 120.300 -0.108 0.000 2.485 230 Y HA 0.092 4.776 4.550 0.223 0.000 0.260 230 Y C 1.778 177.635 175.900 -0.072 0.000 1.173 230 Y CA -0.086 57.910 58.100 -0.174 0.000 1.252 230 Y CB -0.105 37.994 38.460 -0.603 0.000 1.123 230 Y HN 0.250 nan 8.280 nan 0.000 0.524 231 H N -0.022 119.032 119.070 -0.027 0.000 2.284 231 H HA 0.022 4.712 4.556 0.223 0.000 0.304 231 H C -0.010 175.329 175.328 0.017 0.000 1.069 231 H CA 0.935 56.979 56.048 -0.008 0.000 1.327 231 H CB 0.366 30.108 29.762 -0.034 0.000 1.387 231 H HN -0.070 nan 8.280 nan 0.000 0.498 232 I N 3.142 123.618 120.570 -0.156 0.000 2.354 232 I HA 0.149 4.452 4.170 0.222 0.000 0.286 232 I C -0.357 175.737 176.117 -0.039 0.000 1.007 232 I CA -0.699 60.482 61.300 -0.198 0.000 1.167 232 I CB 1.242 39.102 38.000 -0.233 0.000 1.320 232 I HN 0.175 nan 8.210 nan 0.000 0.458 233 I N 6.185 126.757 120.570 0.003 0.000 2.371 233 I HA 0.248 4.552 4.170 0.222 0.000 0.290 233 I C 0.449 176.633 176.117 0.110 0.000 1.028 233 I CA -0.030 61.338 61.300 0.113 0.000 1.345 233 I CB 0.392 38.464 38.000 0.120 0.000 1.407 233 I HN 0.498 nan 8.210 nan 0.000 0.501 234 N N 5.672 124.455 118.700 0.137 0.000 2.581 234 N HA 0.229 5.103 4.740 0.222 0.000 0.279 234 N C 0.007 175.604 175.510 0.146 0.000 1.124 234 N CA -0.243 52.880 53.050 0.121 0.000 0.833 234 N CB 0.701 39.226 38.487 0.063 0.000 1.338 234 N HN 0.465 nan 8.380 nan 0.000 0.533 235 N N 1.524 120.336 118.700 0.186 0.000 2.398 235 N HA -0.008 4.865 4.740 0.222 0.000 0.188 235 N C 1.425 176.993 175.510 0.096 0.000 1.122 235 N CA 0.176 53.325 53.050 0.166 0.000 0.866 235 N CB 0.733 39.348 38.487 0.213 0.000 0.970 235 N HN 0.484 nan 8.380 nan 0.000 0.462 236 K N 0.495 120.943 120.400 0.080 0.000 2.062 236 K HA -0.014 4.440 4.320 0.222 0.000 0.205 236 K C 1.474 178.100 176.600 0.043 0.000 1.051 236 K CA 1.232 57.550 56.287 0.051 0.000 0.941 236 K CB 0.148 32.674 32.500 0.044 0.000 0.719 236 K HN 0.013 nan 8.250 nan 0.000 0.440 237 T N 0.953 115.535 114.554 0.046 0.000 2.851 237 T HA 0.018 4.502 4.350 0.222 0.000 0.262 237 T C 0.407 175.128 174.700 0.035 0.000 1.043 237 T CA 0.806 62.926 62.100 0.034 0.000 1.140 237 T CB -0.007 68.878 68.868 0.029 0.000 0.872 237 T HN 0.199 nan 8.240 nan 0.000 0.446 238 N N 1.500 120.232 118.700 0.053 0.000 2.841 238 N HA 0.223 5.097 4.740 0.222 0.000 0.257 238 N C -2.532 173.021 175.510 0.072 0.000 1.396 238 N CA -1.121 51.961 53.050 0.053 0.000 0.823 238 N CB 1.851 40.370 38.487 0.054 0.000 1.162 238 N HN 0.152 nan 8.380 nan 0.000 0.503 239 P HA -0.108 nan 4.420 nan 0.000 0.222 239 P C 1.395 178.710 177.300 0.025 0.000 1.147 239 P CA 1.446 64.571 63.100 0.042 0.000 0.790 239 P CB 0.405 32.118 31.700 0.022 0.000 0.780 240 K N -0.269 120.143 120.400 0.021 0.000 2.365 240 K HA 0.070 4.524 4.320 0.222 0.000 0.197 240 K C 0.997 177.602 176.600 0.007 0.000 1.042 240 K CA 0.408 56.695 56.287 0.001 0.000 0.987 240 K CB -0.997 31.505 32.500 0.002 0.000 0.779 240 K HN 0.164 nan 8.250 nan 0.000 0.484 241 I N 2.174 122.784 120.570 0.066 0.000 2.357 241 I HA 0.077 4.380 4.170 0.222 0.000 0.300 241 I C 0.396 176.560 176.117 0.078 0.000 1.159 241 I CA -0.011 61.378 61.300 0.148 0.000 1.339 241 I CB 0.795 38.929 38.000 0.222 0.000 1.458 241 I HN 0.116 nan 8.210 nan 0.000 0.577 242 K N 3.209 123.453 120.400 -0.260 0.000 2.517 242 K HA 0.228 4.681 4.320 0.222 0.000 0.210 242 K C -0.138 175.693 176.600 -1.282 0.000 1.166 242 K CA 0.137 55.839 56.287 -0.975 0.000 1.030 242 K CB 0.918 33.081 32.500 -0.562 0.000 0.974 242 K HN 0.647 nan 8.250 nan 0.000 0.585 243 S N -0.098 115.244 115.700 -0.598 0.000 2.578 243 S HA 0.729 5.332 4.470 0.222 0.000 0.272 243 S C -1.000 173.558 174.600 -0.069 0.000 1.145 243 S CA -1.052 56.932 58.200 -0.360 0.000 0.835 243 S CB 1.215 64.248 63.200 -0.279 0.000 1.104 243 S HN 0.113 nan 8.310 nan 0.000 0.458 244 F N -1.760 118.080 119.950 -0.185 0.000 2.713 244 F HA 0.879 5.538 4.527 0.220 0.000 0.311 244 F C -1.161 174.585 175.800 -0.091 0.000 1.141 244 F CA -0.818 57.012 58.000 -0.283 0.000 0.939 244 F CB 1.226 39.726 39.000 -0.834 0.000 1.325 244 F HN 0.615 nan 8.300 nan 0.000 0.453 245 T N 2.466 117.108 114.554 0.147 0.000 2.861 245 T HA 0.681 5.164 4.350 0.222 0.000 0.287 245 T C -0.888 173.928 174.700 0.193 0.000 1.003 245 T CA -0.436 61.727 62.100 0.103 0.000 0.977 245 T CB 1.709 70.581 68.868 0.005 0.000 0.996 245 T HN 0.618 nan 8.240 nan 0.000 0.448 246 I N 3.014 123.723 120.570 0.232 0.000 2.389 246 I HA 0.389 4.693 4.170 0.222 0.000 0.288 246 I C -0.131 176.061 176.117 0.125 0.000 0.999 246 I CA -0.757 60.679 61.300 0.227 0.000 1.129 246 I CB 1.449 39.676 38.000 0.379 0.000 1.288 246 I HN 0.312 nan 8.210 nan 0.000 0.444 247 K N 6.724 127.138 120.400 0.023 0.000 2.244 247 K HA 0.621 5.075 4.320 0.222 0.000 0.260 247 K C -1.360 175.159 176.600 -0.135 0.000 0.951 247 K CA -0.862 55.381 56.287 -0.074 0.000 0.826 247 K CB 2.292 34.743 32.500 -0.083 0.000 1.108 247 K HN 0.278 nan 8.250 nan 0.000 0.433 248 L N 4.380 125.475 121.223 -0.213 0.000 2.298 248 L HA 0.428 4.901 4.340 0.222 0.000 0.284 248 L C -0.846 175.696 176.870 -0.548 0.000 1.013 248 L CA -0.196 54.395 54.840 -0.416 0.000 0.824 248 L CB 1.023 42.870 42.059 -0.355 0.000 1.221 248 L HN 0.416 nan 8.230 nan 0.000 0.418 249 L N 3.739 124.583 121.223 -0.632 0.000 2.329 249 L HA 0.632 5.106 4.340 0.222 0.000 0.279 249 L C -1.000 175.536 176.870 -0.556 0.000 1.014 249 L CA -0.476 54.116 54.840 -0.413 0.000 0.814 249 L CB 1.454 43.397 42.059 -0.193 0.000 1.257 249 L HN 0.307 nan 8.230 nan 0.000 0.424 250 F N 0.908 120.933 119.950 0.126 0.000 2.565 250 F HA 0.391 5.043 4.527 0.209 0.000 0.313 250 F C 0.354 176.284 175.800 0.217 0.000 1.091 250 F CA -1.006 57.112 58.000 0.198 0.000 0.915 250 F CB 1.578 40.752 39.000 0.289 0.000 1.208 250 F HN 0.532 nan 8.300 nan 0.000 0.453 251 N N 0.802 119.733 118.700 0.385 0.000 2.374 251 N HA 0.286 5.160 4.740 0.222 0.000 0.284 251 N C 0.876 176.595 175.510 0.348 0.000 1.280 251 N CA 0.067 53.279 53.050 0.270 0.000 0.963 251 N CB 0.036 38.631 38.487 0.180 0.000 1.141 251 N HN 0.588 nan 8.380 nan 0.000 0.565 252 K N -0.852 119.693 120.400 0.242 0.000 2.280 252 K HA -0.059 4.395 4.320 0.222 0.000 0.202 252 K C 1.248 178.040 176.600 0.320 0.000 1.047 252 K CA 1.452 57.900 56.287 0.268 0.000 0.942 252 K CB -1.024 31.566 32.500 0.149 0.000 0.739 252 K HN 0.644 nan 8.250 nan 0.000 0.457 253 N N -0.585 118.276 118.700 0.269 0.000 2.336 253 N HA 0.118 4.992 4.740 0.222 0.000 0.189 253 N C 1.093 176.779 175.510 0.293 0.000 1.113 253 N CA 0.817 54.017 53.050 0.250 0.000 0.858 253 N CB 0.750 39.361 38.487 0.206 0.000 0.970 253 N HN 0.618 nan 8.380 nan 0.000 0.471 254 G N -0.097 108.902 108.800 0.332 0.000 2.148 254 G HA2 -0.264 3.829 3.960 0.222 0.000 0.254 254 G HA3 -0.264 3.829 3.960 0.222 0.000 0.254 254 G C -0.039 175.203 174.900 0.570 0.000 0.981 254 G CA 0.154 45.424 45.100 0.283 0.000 0.670 254 G HN 0.194 nan 8.290 nan 0.000 0.528 255 V N 1.248 121.471 119.914 0.515 0.000 2.530 255 V HA 0.498 4.751 4.120 0.222 0.000 0.282 255 V C 1.021 177.375 176.094 0.434 0.000 1.048 255 V CA -0.594 61.929 62.300 0.371 0.000 0.997 255 V CB 1.538 33.424 31.823 0.106 0.000 0.987 255 V HN 0.456 nan 8.190 nan 0.000 0.477 256 L N 6.566 128.023 121.223 0.392 0.000 2.462 256 L HA 0.228 4.702 4.340 0.222 0.000 0.272 256 L C -0.092 176.763 176.870 -0.025 0.000 1.166 256 L CA 0.760 55.642 54.840 0.069 0.000 0.880 256 L CB 0.133 42.194 42.059 0.003 0.000 1.142 256 L HN 0.472 nan 8.230 nan 0.000 0.473 257 L N 4.301 125.458 121.223 -0.110 0.000 2.395 257 L HA 0.218 4.691 4.340 0.222 0.000 0.269 257 L C 1.039 177.859 176.870 -0.083 0.000 1.133 257 L CA -0.540 54.260 54.840 -0.066 0.000 0.812 257 L CB 0.734 42.757 42.059 -0.059 0.000 1.125 257 L HN 0.714 nan 8.230 nan 0.000 0.452 258 D N 0.038 120.410 120.400 -0.047 0.000 2.348 258 D HA -0.164 4.609 4.640 0.222 0.000 0.216 258 D C 0.994 177.267 176.300 -0.045 0.000 0.970 258 D CA 0.615 54.591 54.000 -0.040 0.000 0.889 258 D CB -0.366 40.421 40.800 -0.021 0.000 0.912 258 D HN 0.557 nan 8.370 nan 0.000 0.524 259 N N 0.241 118.909 118.700 -0.053 0.000 2.461 259 N HA -0.055 4.819 4.740 0.222 0.000 0.188 259 N C 0.012 175.480 175.510 -0.071 0.000 1.134 259 N CA -0.086 52.934 53.050 -0.051 0.000 0.878 259 N CB -0.393 38.069 38.487 -0.041 0.000 0.972 259 N HN -0.069 nan 8.380 nan 0.000 0.456 260 S N 1.091 116.727 115.700 -0.107 0.000 2.576 260 S HA 0.066 4.670 4.470 0.222 0.000 0.272 260 S C 0.954 175.503 174.600 -0.085 0.000 1.352 260 S CA -0.426 57.692 58.200 -0.136 0.000 1.021 260 S CB 0.501 63.562 63.200 -0.231 0.000 0.887 260 S HN 0.324 nan 8.310 nan 0.000 0.542 261 N N 0.069 118.730 118.700 -0.064 0.000 2.270 261 N HA 0.002 4.875 4.740 0.222 0.000 0.181 261 N C 0.197 175.692 175.510 -0.024 0.000 1.016 261 N CA 0.294 53.329 53.050 -0.025 0.000 0.870 261 N CB -0.162 38.333 38.487 0.012 0.000 0.979 261 N HN 0.425 nan 8.380 nan 0.000 0.431 262 L N 0.967 122.157 121.223 -0.054 0.000 2.380 262 L HA 0.380 4.854 4.340 0.222 0.000 0.273 262 L C 0.640 177.488 176.870 -0.036 0.000 1.138 262 L CA -0.343 54.468 54.840 -0.048 0.000 0.832 262 L CB 0.399 42.385 42.059 -0.123 0.000 1.124 262 L HN 0.028 nan 8.230 nan 0.000 0.454 263 G N 3.425 112.243 108.800 0.029 0.000 2.467 263 G HA2 0.170 4.263 3.960 0.222 0.000 0.257 263 G HA3 0.170 4.263 3.960 0.222 0.000 0.257 263 G C 0.398 175.359 174.900 0.101 0.000 1.227 263 G CA -0.453 44.683 45.100 0.061 0.000 0.835 263 G HN 0.859 nan 8.290 nan 0.000 0.556 264 K N 1.450 121.896 120.400 0.077 0.000 2.217 264 K HA -0.005 4.449 4.320 0.222 0.000 0.202 264 K C 2.717 179.383 176.600 0.110 0.000 1.051 264 K CA 0.939 57.290 56.287 0.106 0.000 0.952 264 K CB 0.085 32.609 32.500 0.039 0.000 0.736 264 K HN 0.493 nan 8.250 nan 0.000 0.453 265 A N 0.439 123.302 122.820 0.072 0.000 1.940 265 A HA -0.154 4.300 4.320 0.222 0.000 0.219 265 A C 0.905 178.301 177.584 -0.313 0.000 1.176 265 A CA 1.314 53.290 52.037 -0.102 0.000 0.631 265 A CB -0.310 18.668 19.000 -0.036 0.000 0.814 265 A HN 0.342 nan 8.150 nan 0.000 0.446 266 Y N -2.709 117.673 120.300 0.137 0.000 2.716 266 Y HA 0.223 4.909 4.550 0.226 0.000 0.260 266 Y C -0.097 175.947 175.900 0.240 0.000 1.141 266 Y CA -0.954 57.230 58.100 0.140 0.000 1.168 266 Y CB 0.265 38.768 38.460 0.072 0.000 1.189 266 Y HN 0.515 nan 8.280 nan 0.000 0.549 267 W N 2.894 124.292 121.300 0.163 0.000 2.294 267 W HA 0.516 5.414 4.660 0.397 0.000 0.314 267 W C -1.265 175.389 176.519 0.225 0.000 1.044 267 W CA -0.195 57.266 57.345 0.194 0.000 1.284 267 W CB 1.043 30.618 29.460 0.192 0.000 1.231 267 W HN 0.144 nan 8.180 nan 0.000 0.419 268 N N 3.686 122.224 118.700 -0.270 0.000 3.355 268 N HA 0.266 5.139 4.740 0.222 0.000 0.238 268 N C -1.455 173.820 175.510 -0.390 0.000 1.466 268 N CA -0.604 52.341 53.050 -0.175 0.000 0.882 268 N CB 0.732 39.273 38.487 0.090 0.000 1.406 268 N HN 0.105 nan 8.380 nan 0.000 0.500 269 F N 1.327 121.130 119.950 -0.246 0.000 2.553 269 F HA 0.251 4.721 4.527 -0.095 0.000 0.356 269 F C 1.711 177.382 175.800 -0.216 0.000 1.142 269 F CA 0.125 57.926 58.000 -0.332 0.000 1.322 269 F CB 0.426 39.256 39.000 -0.285 0.000 1.126 269 F HN 0.261 nan 8.300 nan 0.000 0.599 270 R N 1.289 121.662 120.500 -0.211 0.000 2.490 270 R HA 0.386 4.859 4.340 0.222 0.000 0.280 270 R C -0.775 175.470 176.300 -0.092 0.000 1.077 270 R CA -0.112 55.770 56.100 -0.364 0.000 1.065 270 R CB 0.784 30.433 30.300 -1.084 0.000 1.003 270 R HN 0.628 nan 8.270 nan 0.000 0.470 271 S N 3.061 118.799 115.700 0.064 0.000 2.789 271 S HA 0.490 5.093 4.470 0.222 0.000 0.286 271 S C 0.194 174.870 174.600 0.126 0.000 1.153 271 S CA 0.293 58.530 58.200 0.061 0.000 1.084 271 S CB 0.791 64.037 63.200 0.078 0.000 1.036 271 S HN 1.124 nan 8.310 nan 0.000 0.484 272 G N 5.249 114.096 108.800 0.079 0.000 2.591 272 G HA2 -0.312 3.781 3.960 0.222 0.000 0.298 272 G HA3 -0.312 3.781 3.960 0.222 0.000 0.298 272 G C 0.393 175.466 174.900 0.288 0.000 1.195 272 G CA 0.501 45.678 45.100 0.128 0.000 0.989 272 G HN 0.665 nan 8.290 nan 0.000 0.551 273 N N 1.247 120.124 118.700 0.295 0.000 2.268 273 N HA 0.362 5.236 4.740 0.222 0.000 0.204 273 N C 0.631 176.312 175.510 0.284 0.000 1.124 273 N CA 1.016 54.279 53.050 0.354 0.000 0.838 273 N CB 0.894 39.476 38.487 0.157 0.000 0.994 273 N HN 0.542 nan 8.380 nan 0.000 0.489 274 S N -0.565 115.349 115.700 0.357 0.000 2.998 274 S HA 0.493 5.096 4.470 0.222 0.000 0.307 274 S C -0.844 174.022 174.600 0.444 0.000 1.063 274 S CA -0.569 57.802 58.200 0.284 0.000 0.895 274 S CB 0.743 64.055 63.200 0.188 0.000 1.362 274 S HN 0.004 nan 8.310 nan 0.000 0.657 275 N N 0.410 119.301 118.700 0.318 0.000 2.457 275 N HA 0.445 5.319 4.740 0.222 0.000 0.290 275 N C -0.700 174.912 175.510 0.171 0.000 1.232 275 N CA -0.424 52.796 53.050 0.284 0.000 0.852 275 N CB 1.273 39.904 38.487 0.240 0.000 1.313 275 N HN 0.569 nan 8.380 nan 0.000 0.522 276 V N -0.590 119.409 119.914 0.142 0.000 2.999 276 V HA 0.097 4.351 4.120 0.222 0.000 0.307 276 V C 1.552 177.695 176.094 0.083 0.000 1.084 276 V CA 0.008 62.369 62.300 0.101 0.000 1.155 276 V CB 0.386 32.271 31.823 0.103 0.000 0.975 276 V HN 0.853 nan 8.190 nan 0.000 0.490 277 S N 1.860 117.595 115.700 0.059 0.000 2.368 277 S HA -0.064 4.539 4.470 0.222 0.000 0.224 277 S C 1.008 175.625 174.600 0.029 0.000 1.029 277 S CA 0.767 58.991 58.200 0.040 0.000 0.988 277 S CB -0.909 62.310 63.200 0.032 0.000 0.838 277 S HN 1.449 nan 8.310 nan 0.000 0.462 278 T N 0.490 115.069 114.554 0.042 0.000 2.875 278 T HA 0.752 5.236 4.350 0.222 0.000 0.284 278 T C -0.063 174.673 174.700 0.060 0.000 0.995 278 T CA -0.467 61.656 62.100 0.038 0.000 1.060 278 T CB 1.394 70.285 68.868 0.039 0.000 0.967 278 T HN 0.510 nan 8.240 nan 0.000 0.476 279 A N 3.352 126.187 122.820 0.024 0.000 2.524 279 A HA 0.426 4.879 4.320 0.222 0.000 0.250 279 A C 0.254 177.864 177.584 0.043 0.000 1.078 279 A CA -0.690 51.347 52.037 0.001 0.000 0.761 279 A CB -0.827 18.134 19.000 -0.065 0.000 1.012 279 A HN 0.962 nan 8.150 nan 0.000 0.500 280 Y N 0.834 121.186 120.300 0.088 0.000 2.550 280 Y HA 0.341 4.954 4.550 0.106 0.000 0.343 280 Y C 0.844 176.819 175.900 0.125 0.000 1.245 280 Y CA 0.177 58.365 58.100 0.147 0.000 1.462 280 Y CB 0.498 39.098 38.460 0.233 0.000 1.340 280 Y HN 0.799 nan 8.280 nan 0.000 0.604 281 E N 0.774 121.159 120.200 0.308 0.000 2.465 281 E HA 0.280 4.763 4.350 0.222 0.000 0.209 281 E C -0.582 176.202 176.600 0.307 0.000 0.951 281 E CA -0.262 56.257 56.400 0.200 0.000 0.997 281 E CB 0.558 30.332 29.700 0.123 0.000 1.025 281 E HN 0.543 nan 8.360 nan 0.000 0.500 282 K N 0.360 121.018 120.400 0.431 0.000 2.513 282 K HA 0.603 5.056 4.320 0.222 0.000 0.251 282 K C -1.352 175.459 176.600 0.351 0.000 0.939 282 K CA -0.424 56.068 56.287 0.343 0.000 0.793 282 K CB 2.223 34.848 32.500 0.208 0.000 1.241 282 K HN 0.049 nan 8.250 nan 0.000 0.431 283 A N 3.793 126.773 122.820 0.267 0.000 2.758 283 A HA 0.248 4.701 4.320 0.222 0.000 0.223 283 A C 0.654 178.332 177.584 0.156 0.000 0.877 283 A CA -0.312 51.820 52.037 0.157 0.000 1.152 283 A CB -0.354 18.451 19.000 -0.325 0.000 1.239 283 A HN 0.763 nan 8.150 nan 0.000 0.470 284 I N -0.145 120.495 120.570 0.118 0.000 2.361 284 I HA -0.161 4.142 4.170 0.222 0.000 0.251 284 I C 2.477 178.564 176.117 -0.049 0.000 1.133 284 I CA 1.677 62.977 61.300 -0.001 0.000 1.413 284 I CB -0.016 38.016 38.000 0.054 0.000 1.073 284 I HN 0.467 nan 8.210 nan 0.000 0.424 285 G N 0.104 108.907 108.800 0.005 0.000 2.625 285 G HA2 -0.158 3.935 3.960 0.222 0.000 0.214 285 G HA3 -0.158 3.935 3.960 0.222 0.000 0.214 285 G C 1.170 175.880 174.900 -0.317 0.000 1.132 285 G CA 0.205 45.216 45.100 -0.148 0.000 0.782 285 G HN 0.317 nan 8.290 nan 0.000 0.538 286 F N -0.087 119.782 119.950 -0.135 0.000 2.721 286 F HA 0.436 5.155 4.527 0.319 0.000 0.301 286 F C 1.308 177.055 175.800 -0.088 0.000 1.096 286 F CA -0.255 57.672 58.000 -0.121 0.000 1.308 286 F CB 0.177 39.089 39.000 -0.147 0.000 1.086 286 F HN -0.056 nan 8.300 nan 0.000 0.587 287 M N 1.404 120.937 119.600 -0.111 0.000 2.250 287 M HA 0.254 4.868 4.480 0.222 0.000 0.344 287 M C -2.396 173.892 176.300 -0.020 0.000 1.150 287 M CA -2.475 52.630 55.300 -0.324 0.000 1.147 287 M CB -0.034 31.914 32.600 -1.085 0.000 1.498 287 M HN -0.268 nan 8.290 nan 0.000 0.461 288 P HA 0.054 nan 4.420 nan 0.000 0.271 288 P C -0.263 177.234 177.300 0.328 0.000 1.220 288 P CA -0.225 62.995 63.100 0.199 0.000 0.768 288 P CB 0.225 31.899 31.700 -0.044 0.000 0.848 289 N N 3.298 122.164 118.700 0.277 0.000 2.447 289 N HA -0.010 4.864 4.740 0.222 0.000 0.263 289 N C 0.884 176.457 175.510 0.105 0.000 1.226 289 N CA 0.226 53.338 53.050 0.103 0.000 0.906 289 N CB 0.415 38.851 38.487 -0.085 0.000 1.060 289 N HN 0.368 nan 8.380 nan 0.000 0.468 290 L N 3.727 125.049 121.223 0.165 0.000 2.313 290 L HA -0.080 4.393 4.340 0.222 0.000 0.214 290 L C 2.046 178.946 176.870 0.050 0.000 1.119 290 L CA 0.352 55.276 54.840 0.138 0.000 0.809 290 L CB 0.111 42.241 42.059 0.119 0.000 0.933 290 L HN 0.425 nan 8.230 nan 0.000 0.449 291 V N -0.398 119.511 119.914 -0.008 0.000 2.346 291 V HA -0.144 4.110 4.120 0.222 0.000 0.244 291 V C 2.677 178.711 176.094 -0.101 0.000 1.037 291 V CA 1.540 63.819 62.300 -0.034 0.000 1.029 291 V CB -0.580 31.221 31.823 -0.038 0.000 0.663 291 V HN 0.430 nan 8.190 nan 0.000 0.454 292 A N -0.552 122.107 122.820 -0.268 0.000 1.908 292 A HA -0.150 4.304 4.320 0.222 0.000 0.218 292 A C 0.975 178.324 177.584 -0.391 0.000 1.181 292 A CA 1.634 53.355 52.037 -0.527 0.000 0.627 292 A CB -0.448 17.886 19.000 -1.111 0.000 0.818 292 A HN 0.629 nan 8.150 nan 0.000 0.445 293 Y N -0.229 120.132 120.300 0.102 0.000 2.787 293 Y HA 0.388 5.071 4.550 0.220 0.000 0.352 293 Y C -2.749 173.218 175.900 0.111 0.000 1.027 293 Y CA -4.004 54.173 58.100 0.129 0.000 1.219 293 Y CB 0.248 38.811 38.460 0.173 0.000 1.110 293 Y HN 0.147 nan 8.280 nan 0.000 0.614 294 P HA 0.142 nan 4.420 nan 0.000 0.276 294 P C -0.199 177.163 177.300 0.102 0.000 1.244 294 P CA -0.553 62.618 63.100 0.118 0.000 0.801 294 P CB 1.461 33.214 31.700 0.088 0.000 1.006 295 K N 1.442 121.878 120.400 0.059 0.000 2.276 295 K HA 0.244 4.698 4.320 0.222 0.000 0.259 295 K C -2.044 174.571 176.600 0.025 0.000 1.001 295 K CA -1.655 54.652 56.287 0.034 0.000 0.927 295 K CB -1.325 31.177 32.500 0.004 0.000 0.969 295 K HN 0.365 nan 8.250 nan 0.000 0.490 296 P HA -0.001 nan 4.420 nan 0.000 0.266 296 P C -0.357 176.941 177.300 -0.004 0.000 1.195 296 P CA 0.304 63.404 63.100 -0.000 0.000 0.768 296 P CB 0.595 32.289 31.700 -0.010 0.000 0.838 297 S N 1.107 116.802 115.700 -0.008 0.000 2.727 297 S HA 0.305 4.909 4.470 0.222 0.000 0.278 297 S C 0.538 175.127 174.600 -0.018 0.000 1.186 297 S CA -0.711 57.483 58.200 -0.010 0.000 0.836 297 S CB 0.521 63.719 63.200 -0.003 0.000 1.186 297 S HN 0.149 nan 8.310 nan 0.000 0.499 298 N N 1.064 119.754 118.700 -0.016 0.000 2.453 298 N HA 0.134 5.007 4.740 0.222 0.000 0.183 298 N C 0.251 175.745 175.510 -0.028 0.000 1.041 298 N CA 0.585 53.622 53.050 -0.021 0.000 0.900 298 N CB -0.462 38.017 38.487 -0.014 0.000 0.961 298 N HN 0.542 nan 8.380 nan 0.000 0.443 299 S N 0.535 116.220 115.700 -0.026 0.000 2.603 299 S HA 0.067 4.670 4.470 0.222 0.000 0.268 299 S C 0.452 175.002 174.600 -0.083 0.000 1.317 299 S CA -0.563 57.617 58.200 -0.034 0.000 1.012 299 S CB 1.350 64.547 63.200 -0.005 0.000 0.926 299 S HN 0.145 nan 8.310 nan 0.000 0.539 300 K N 1.730 122.045 120.400 -0.140 0.000 2.489 300 K HA -0.025 4.429 4.320 0.222 0.000 0.278 300 K C -0.027 176.353 176.600 -0.367 0.000 1.000 300 K CA 0.176 56.289 56.287 -0.290 0.000 1.012 300 K CB 0.348 32.584 32.500 -0.440 0.000 0.903 300 K HN 0.266 nan 8.250 nan 0.000 0.485 301 K N 4.362 124.584 120.400 -0.298 0.000 2.227 301 K HA 0.121 4.575 4.320 0.222 0.000 0.280 301 K C -1.337 175.119 176.600 -0.239 0.000 1.041 301 K CA -0.208 55.970 56.287 -0.182 0.000 0.905 301 K CB 0.410 32.861 32.500 -0.083 0.000 1.068 301 K HN 0.401 nan 8.250 nan 0.000 0.470 302 Y N 0.478 120.807 120.300 0.047 0.000 2.457 302 Y HA 0.312 4.995 4.550 0.222 0.000 0.333 302 Y C 1.105 177.047 175.900 0.070 0.000 1.119 302 Y CA -0.526 57.608 58.100 0.057 0.000 1.143 302 Y CB 1.875 40.373 38.460 0.064 0.000 1.230 302 Y HN 0.677 nan 8.280 nan 0.000 0.469 303 A N 2.182 125.160 122.820 0.263 0.000 2.206 303 A HA -0.067 4.386 4.320 0.222 0.000 0.211 303 A C 1.937 179.624 177.584 0.170 0.000 1.158 303 A CA 0.684 52.821 52.037 0.167 0.000 0.761 303 A CB -0.640 18.449 19.000 0.147 0.000 0.801 303 A HN 0.873 nan 8.150 nan 0.000 0.473 304 R N 0.478 121.110 120.500 0.220 0.000 2.285 304 R HA -0.102 4.371 4.340 0.222 0.000 0.213 304 R C 0.486 176.991 176.300 0.341 0.000 1.068 304 R CA 1.309 57.556 56.100 0.245 0.000 1.004 304 R CB -0.585 29.840 30.300 0.209 0.000 0.873 304 R HN 0.451 nan 8.270 nan 0.000 0.467 305 D N 0.822 121.400 120.400 0.297 0.000 2.336 305 D HA 0.035 4.809 4.640 0.222 0.000 0.229 305 D C 0.350 176.597 176.300 -0.088 0.000 1.061 305 D CA 0.132 54.244 54.000 0.186 0.000 0.875 305 D CB -0.028 40.910 40.800 0.231 0.000 0.904 305 D HN 0.334 nan 8.370 nan 0.000 0.525 306 I N 0.024 120.541 120.570 -0.087 0.000 2.530 306 I HA 0.353 4.657 4.170 0.222 0.000 0.297 306 I C -0.766 175.237 176.117 -0.190 0.000 1.011 306 I CA -1.249 59.878 61.300 -0.289 0.000 1.107 306 I CB 2.661 40.489 38.000 -0.285 0.000 1.285 306 I HN -0.301 nan 8.210 nan 0.000 0.436 307 V N 5.680 125.391 119.914 -0.337 0.000 2.531 307 V HA 0.387 4.641 4.120 0.222 0.000 0.301 307 V C -1.077 174.843 176.094 -0.289 0.000 1.034 307 V CA -0.750 61.463 62.300 -0.146 0.000 0.865 307 V CB 1.635 33.436 31.823 -0.036 0.000 0.995 307 V HN 0.426 nan 8.190 nan 0.000 0.424 308 Y N 2.071 122.335 120.300 -0.059 0.000 2.361 308 Y HA 0.784 5.469 4.550 0.224 0.000 0.332 308 Y C 0.796 176.591 175.900 -0.176 0.000 1.101 308 Y CA -0.011 58.008 58.100 -0.134 0.000 1.137 308 Y CB 2.306 40.706 38.460 -0.101 0.000 1.207 308 Y HN 0.782 nan 8.280 nan 0.000 0.463 309 G N 0.560 109.189 108.800 -0.284 0.000 2.690 309 G HA2 0.571 4.664 3.960 0.222 0.000 0.291 309 G HA3 0.571 4.664 3.960 0.222 0.000 0.291 309 G C -1.561 173.034 174.900 -0.508 0.000 1.403 309 G CA -0.862 43.778 45.100 -0.766 0.000 0.864 309 G HN 0.374 nan 8.290 nan 0.000 0.480 310 T N 0.642 114.953 114.554 -0.404 0.000 2.807 310 T HA 0.582 5.066 4.350 0.222 0.000 0.279 310 T C -0.213 174.326 174.700 -0.269 0.000 0.993 310 T CA -0.145 61.784 62.100 -0.285 0.000 0.970 310 T CB 1.206 69.958 68.868 -0.194 0.000 0.950 310 T HN 0.722 nan 8.240 nan 0.000 0.441 311 I N -0.509 119.878 120.570 -0.305 0.000 3.170 311 I HA 0.772 5.075 4.170 0.222 0.000 0.312 311 I C -1.529 174.288 176.117 -0.500 0.000 1.085 311 I CA -1.799 59.404 61.300 -0.162 0.000 0.999 311 I CB 0.877 38.895 38.000 0.031 0.000 1.233 311 I HN 0.477 nan 8.210 nan 0.000 0.467 312 Y N 1.948 122.222 120.300 -0.043 0.000 2.361 312 Y HA 0.630 5.313 4.550 0.222 0.000 0.337 312 Y C -0.570 175.215 175.900 -0.192 0.000 0.965 312 Y CA -0.787 57.255 58.100 -0.096 0.000 1.091 312 Y CB 1.741 40.171 38.460 -0.051 0.000 1.182 312 Y HN 0.399 nan 8.280 nan 0.000 0.450 313 L N 3.294 124.372 121.223 -0.240 0.000 2.410 313 L HA 0.293 4.766 4.340 0.222 0.000 0.273 313 L C 1.230 177.956 176.870 -0.240 0.000 1.144 313 L CA 0.298 54.899 54.840 -0.398 0.000 0.863 313 L CB 0.273 41.921 42.059 -0.686 0.000 1.140 313 L HN 1.080 nan 8.230 nan 0.000 0.463 314 G N 2.397 111.077 108.800 -0.198 0.000 2.187 314 G HA2 -0.250 3.843 3.960 0.222 0.000 0.261 314 G HA3 -0.250 3.843 3.960 0.222 0.000 0.261 314 G C 0.966 175.825 174.900 -0.067 0.000 1.000 314 G CA 0.575 45.600 45.100 -0.124 0.000 0.718 314 G HN 1.410 nan 8.290 nan 0.000 0.519 315 G N -1.255 107.525 108.800 -0.034 0.000 2.166 315 G HA2 -0.326 3.767 3.960 0.222 0.000 0.260 315 G HA3 -0.326 3.767 3.960 0.222 0.000 0.260 315 G C 0.334 175.224 174.900 -0.016 0.000 0.986 315 G CA 1.233 46.332 45.100 -0.002 0.000 0.683 315 G HN 0.987 nan 8.290 nan 0.000 0.527 316 K N 0.573 120.966 120.400 -0.011 0.000 2.227 316 K HA 0.325 4.778 4.320 0.222 0.000 0.280 316 K C -1.275 175.335 176.600 0.017 0.000 1.041 316 K CA -1.542 54.735 56.287 -0.017 0.000 0.905 316 K CB 1.977 34.460 32.500 -0.028 0.000 1.068 316 K HN -0.002 nan 8.250 nan 0.000 0.470 317 P HA -0.149 nan 4.420 nan 0.000 0.226 317 P C 0.133 177.466 177.300 0.054 0.000 1.153 317 P CA 1.119 64.106 63.100 -0.190 0.000 0.777 317 P CB 0.189 31.771 31.700 -0.196 0.000 0.794 318 D N -1.031 119.429 120.400 0.100 0.000 2.358 318 D HA -0.030 4.744 4.640 0.222 0.000 0.224 318 D C 0.494 176.928 176.300 0.223 0.000 1.123 318 D CA 0.074 54.167 54.000 0.155 0.000 0.833 318 D CB -0.477 40.383 40.800 0.100 0.000 0.946 318 D HN 0.203 nan 8.370 nan 0.000 0.505 319 Q N 1.340 121.282 119.800 0.236 0.000 2.628 319 Q HA 0.246 4.719 4.340 0.222 0.000 0.397 319 Q C -2.477 173.563 176.000 0.067 0.000 0.916 319 Q CA -1.646 54.225 55.803 0.113 0.000 1.071 319 Q CB 1.727 30.338 28.738 -0.212 0.000 1.367 319 Q HN 0.263 nan 8.270 nan 0.000 0.404 320 P HA 0.221 nan 4.420 nan 0.000 0.272 320 P C -0.851 176.415 177.300 -0.057 0.000 1.223 320 P CA 0.086 63.006 63.100 -0.300 0.000 0.784 320 P CB 1.411 33.002 31.700 -0.182 0.000 0.923 321 A N 2.272 124.993 122.820 -0.165 0.000 2.515 321 A HA 0.549 5.003 4.320 0.222 0.000 0.298 321 A C -0.992 176.605 177.584 0.021 0.000 1.059 321 A CA -0.678 51.421 52.037 0.104 0.000 0.698 321 A CB 1.378 20.507 19.000 0.215 0.000 1.289 321 A HN 0.273 nan 8.150 nan 0.000 0.404 322 V N 2.342 122.314 119.914 0.097 0.000 2.465 322 V HA 0.396 4.650 4.120 0.222 0.000 0.279 322 V C 0.013 176.068 176.094 -0.065 0.000 1.045 322 V CA -0.233 62.063 62.300 -0.007 0.000 0.938 322 V CB 1.344 33.185 31.823 0.030 0.000 0.986 322 V HN 0.727 nan 8.190 nan 0.000 0.467 323 I N 5.336 125.774 120.570 -0.221 0.000 2.330 323 I HA 0.467 4.771 4.170 0.222 0.000 0.289 323 I C -0.089 175.799 176.117 -0.382 0.000 1.001 323 I CA -0.481 60.549 61.300 -0.450 0.000 1.193 323 I CB 0.691 38.395 38.000 -0.493 0.000 1.345 323 I HN 0.635 nan 8.210 nan 0.000 0.461 324 K N 6.216 126.357 120.400 -0.430 0.000 2.265 324 K HA 0.447 4.900 4.320 0.222 0.000 0.267 324 K C -1.122 175.139 176.600 -0.565 0.000 0.994 324 K CA -0.381 55.567 56.287 -0.565 0.000 0.860 324 K CB 1.255 33.425 32.500 -0.549 0.000 1.099 324 K HN 0.578 nan 8.250 nan 0.000 0.448 325 T N 2.895 117.057 114.554 -0.654 0.000 2.771 325 T HA 0.304 4.788 4.350 0.222 0.000 0.281 325 T C -0.819 173.279 174.700 -1.004 0.000 0.982 325 T CA -0.444 61.167 62.100 -0.815 0.000 0.978 325 T CB 1.535 69.849 68.868 -0.923 0.000 0.930 325 T HN 0.495 nan 8.240 nan 0.000 0.447 326 T N 3.530 117.483 114.554 -1.003 0.000 2.824 326 T HA 0.565 5.048 4.350 0.222 0.000 0.282 326 T C -0.800 173.344 174.700 -0.926 0.000 0.993 326 T CA -0.555 61.025 62.100 -0.866 0.000 0.967 326 T CB 0.457 69.031 68.868 -0.491 0.000 0.960 326 T HN 0.311 nan 8.240 nan 0.000 0.441 327 F N 2.696 122.422 119.950 -0.375 0.000 2.410 327 F HA 0.401 5.059 4.527 0.219 0.000 0.349 327 F C 1.116 176.851 175.800 -0.108 0.000 1.117 327 F CA -1.245 56.560 58.000 -0.324 0.000 1.104 327 F CB 0.427 39.048 39.000 -0.631 0.000 1.122 327 F HN 0.496 nan 8.300 nan 0.000 0.483 328 N N 1.902 120.690 118.700 0.145 0.000 2.740 328 N HA -0.196 4.678 4.740 0.222 0.000 0.248 328 N C 0.475 176.027 175.510 0.070 0.000 1.062 328 N CA 0.502 53.642 53.050 0.151 0.000 0.704 328 N CB -0.753 37.878 38.487 0.239 0.000 0.968 328 N HN 0.635 nan 8.380 nan 0.000 0.547 329 Q N -0.676 119.125 119.800 0.001 0.000 2.217 329 Q HA 0.129 4.603 4.340 0.222 0.000 0.217 329 Q C -0.022 175.958 176.000 -0.033 0.000 0.844 329 Q CA 0.267 56.057 55.803 -0.022 0.000 0.957 329 Q CB 0.760 29.462 28.738 -0.059 0.000 1.127 329 Q HN 0.367 nan 8.270 nan 0.000 0.503 330 E N 1.836 122.018 120.200 -0.029 0.000 2.313 330 E HA 0.174 4.658 4.350 0.222 0.000 0.272 330 E C 0.312 176.901 176.600 -0.019 0.000 1.038 330 E CA -0.025 56.356 56.400 -0.033 0.000 0.863 330 E CB 1.236 30.910 29.700 -0.042 0.000 1.060 330 E HN 0.116 nan 8.360 nan 0.000 0.402 331 T N -2.560 111.981 114.554 -0.022 0.000 2.862 331 T HA 0.505 4.989 4.350 0.222 0.000 0.276 331 T C 0.932 175.622 174.700 -0.016 0.000 0.974 331 T CA -0.198 61.891 62.100 -0.017 0.000 0.966 331 T CB 1.117 69.974 68.868 -0.018 0.000 1.072 331 T HN 0.623 nan 8.240 nan 0.000 0.538 332 G N -0.086 108.706 108.800 -0.013 0.000 2.246 332 G HA2 -0.090 4.004 3.960 0.222 0.000 0.273 332 G HA3 -0.090 4.004 3.960 0.222 0.000 0.273 332 G C 0.307 175.205 174.900 -0.003 0.000 1.055 332 G CA 0.132 45.226 45.100 -0.010 0.000 0.851 332 G HN 2.032 nan 8.290 nan 0.000 0.500 333 C N -3.624 115.677 119.300 0.002 0.000 3.292 333 C HA 0.785 5.378 4.460 0.222 0.000 0.338 333 C C 0.871 175.859 174.990 -0.002 0.000 1.323 333 C CA -0.116 58.918 59.018 0.026 0.000 1.232 333 C CB 1.528 29.297 27.740 0.047 0.000 1.517 333 C HN 0.364 nan 8.230 nan 0.000 0.470 334 E N -0.226 119.975 120.200 0.002 0.000 2.122 334 E HA 0.257 4.740 4.350 0.222 0.000 0.190 334 E C -0.315 176.031 176.600 -0.423 0.000 0.977 334 E CA 1.354 57.620 56.400 -0.223 0.000 0.820 334 E CB 0.093 29.657 29.700 -0.226 0.000 0.770 334 E HN 0.696 nan 8.360 nan 0.000 0.462 335 Y N -1.278 119.141 120.300 0.199 0.000 2.581 335 Y HA 0.528 5.216 4.550 0.230 0.000 0.345 335 Y C -0.478 175.598 175.900 0.294 0.000 1.036 335 Y CA -0.906 57.336 58.100 0.237 0.000 1.042 335 Y CB 2.258 40.868 38.460 0.249 0.000 1.289 335 Y HN -0.094 nan 8.280 nan 0.000 0.471 336 S N 0.777 116.727 115.700 0.416 0.000 2.550 336 S HA 0.836 5.439 4.470 0.222 0.000 0.270 336 S C -1.641 173.071 174.600 0.186 0.000 1.145 336 S CA -0.755 57.599 58.200 0.257 0.000 0.852 336 S CB 1.500 64.739 63.200 0.064 0.000 1.119 336 S HN 0.561 nan 8.310 nan 0.000 0.465 337 I N 2.301 122.913 120.570 0.071 0.000 2.468 337 I HA 0.487 4.791 4.170 0.222 0.000 0.285 337 I C -0.374 175.476 176.117 -0.445 0.000 1.039 337 I CA -0.399 60.789 61.300 -0.185 0.000 1.074 337 I CB 2.405 40.370 38.000 -0.057 0.000 1.228 337 I HN 0.936 nan 8.210 nan 0.000 0.436 338 T N 2.343 116.526 114.554 -0.618 0.000 2.863 338 T HA 0.681 5.165 4.350 0.222 0.000 0.285 338 T C -0.855 173.407 174.700 -0.730 0.000 1.009 338 T CA -0.581 61.197 62.100 -0.538 0.000 0.989 338 T CB 1.318 69.999 68.868 -0.312 0.000 1.004 338 T HN 0.136 nan 8.240 nan 0.000 0.455 339 F N 2.351 122.180 119.950 -0.202 0.000 2.403 339 F HA 0.489 5.145 4.527 0.216 0.000 0.355 339 F C 0.373 175.973 175.800 -0.332 0.000 1.119 339 F CA -1.080 56.730 58.000 -0.316 0.000 1.007 339 F CB 1.433 40.323 39.000 -0.184 0.000 1.194 339 F HN 0.660 nan 8.300 nan 0.000 0.443 340 N N 2.982 121.500 118.700 -0.304 0.000 2.425 340 N HA 0.496 5.369 4.740 0.222 0.000 0.268 340 N C -1.531 173.694 175.510 -0.474 0.000 0.991 340 N CA -0.250 52.618 53.050 -0.302 0.000 0.931 340 N CB 0.610 38.948 38.487 -0.248 0.000 1.130 340 N HN 0.264 nan 8.380 nan 0.000 0.493 341 F N 1.895 121.568 119.950 -0.462 0.000 2.436 341 F HA 0.520 5.179 4.527 0.219 0.000 0.340 341 F C 0.591 176.220 175.800 -0.285 0.000 1.113 341 F CA -0.387 57.366 58.000 -0.411 0.000 1.022 341 F CB 1.650 40.162 39.000 -0.814 0.000 1.128 341 F HN 0.479 nan 8.300 nan 0.000 0.466 342 S N 2.141 117.953 115.700 0.186 0.000 2.596 342 S HA 0.827 5.431 4.470 0.222 0.000 0.270 342 S C -1.698 173.149 174.600 0.413 0.000 1.155 342 S CA -0.953 57.306 58.200 0.097 0.000 0.827 342 S CB 1.767 64.898 63.200 -0.114 0.000 1.130 342 S HN 0.768 nan 8.310 nan 0.000 0.467 343 W N -0.812 120.556 121.300 0.113 0.000 3.137 343 W HA 0.811 5.604 4.660 0.221 0.000 0.324 343 W C -0.161 176.371 176.519 0.021 0.000 1.253 343 W CA -0.709 56.703 57.345 0.111 0.000 1.183 343 W CB 0.993 30.622 29.460 0.281 0.000 1.424 343 W HN 0.450 nan 8.180 nan 0.000 0.566 344 S N -0.095 115.680 115.700 0.125 0.000 2.527 344 S HA 0.142 4.746 4.470 0.222 0.000 0.227 344 S C 0.525 175.097 174.600 -0.047 0.000 1.059 344 S CA -0.137 58.054 58.200 -0.015 0.000 0.919 344 S CB -0.085 63.104 63.200 -0.018 0.000 0.805 344 S HN 0.323 nan 8.310 nan 0.000 0.500 345 K N 2.035 122.360 120.400 -0.125 0.000 2.276 345 K HA 0.184 4.637 4.320 0.222 0.000 0.259 345 K C -0.462 175.948 176.600 -0.316 0.000 1.001 345 K CA 0.348 56.436 56.287 -0.331 0.000 0.927 345 K CB 0.269 32.370 32.500 -0.666 0.000 0.969 345 K HN -0.009 nan 8.250 nan 0.000 0.490 346 T N 3.101 117.530 114.554 -0.209 0.000 3.364 346 T HA 0.152 4.635 4.350 0.222 0.000 0.323 346 T C -0.672 174.014 174.700 -0.024 0.000 1.323 346 T CA -0.272 61.795 62.100 -0.055 0.000 1.073 346 T CB -0.540 68.324 68.868 -0.006 0.000 1.150 346 T HN 0.200 nan 8.240 nan 0.000 0.727 347 Y N 2.038 122.434 120.300 0.159 0.000 2.359 347 Y HA 0.295 4.979 4.550 0.223 0.000 0.330 347 Y C 0.926 176.861 175.900 0.058 0.000 1.143 347 Y CA -1.362 56.779 58.100 0.067 0.000 1.318 347 Y CB 0.524 38.972 38.460 -0.021 0.000 1.234 347 Y HN 0.482 nan 8.280 nan 0.000 0.522 348 E N 3.772 124.093 120.200 0.200 0.000 2.141 348 E HA 0.269 4.752 4.350 0.222 0.000 0.259 348 E C -0.873 175.760 176.600 0.056 0.000 0.883 348 E CA -0.507 55.957 56.400 0.107 0.000 0.744 348 E CB -0.012 29.734 29.700 0.076 0.000 1.150 348 E HN 0.641 nan 8.360 nan 0.000 0.420 349 N N 2.268 120.986 118.700 0.031 0.000 2.727 349 N HA -0.134 4.740 4.740 0.222 0.000 0.251 349 N C -1.351 174.117 175.510 -0.070 0.000 1.040 349 N CA 0.786 53.820 53.050 -0.026 0.000 0.712 349 N CB -1.240 37.231 38.487 -0.027 0.000 0.912 349 N HN 0.219 nan 8.380 nan 0.000 0.545 350 V N 0.364 120.222 119.914 -0.094 0.000 2.370 350 V HA 0.191 4.445 4.120 0.222 0.000 0.283 350 V C 0.829 176.790 176.094 -0.222 0.000 1.023 350 V CA -0.775 61.403 62.300 -0.202 0.000 0.857 350 V CB 1.929 33.530 31.823 -0.369 0.000 0.985 350 V HN 0.238 nan 8.190 nan 0.000 0.443 351 E N 3.583 123.650 120.200 -0.223 0.000 2.344 351 E HA 0.099 4.582 4.350 0.222 0.000 0.270 351 E C -0.825 175.670 176.600 -0.175 0.000 1.021 351 E CA -0.399 55.881 56.400 -0.199 0.000 0.887 351 E CB 0.551 30.150 29.700 -0.167 0.000 0.997 351 E HN 0.566 nan 8.360 nan 0.000 0.429 352 F N 5.013 124.860 119.950 -0.172 0.000 2.566 352 F HA 0.116 4.776 4.527 0.221 0.000 0.349 352 F C -0.456 175.283 175.800 -0.102 0.000 1.245 352 F CA -0.185 57.717 58.000 -0.163 0.000 1.169 352 F CB 0.077 39.001 39.000 -0.127 0.000 1.470 352 F HN 0.389 nan 8.300 nan 0.000 0.634 353 E N 1.658 121.745 120.200 -0.188 0.000 2.290 353 E HA 0.464 4.947 4.350 0.222 0.000 0.274 353 E C -0.867 175.623 176.600 -0.183 0.000 0.889 353 E CA -1.003 55.344 56.400 -0.088 0.000 0.760 353 E CB 1.397 31.082 29.700 -0.025 0.000 1.206 353 E HN 0.215 nan 8.360 nan 0.000 0.419 354 T N -0.145 114.350 114.554 -0.098 0.000 2.940 354 T HA 0.655 5.139 4.350 0.222 0.000 0.288 354 T C 0.545 175.255 174.700 0.016 0.000 1.033 354 T CA -0.239 61.815 62.100 -0.076 0.000 1.033 354 T CB 1.239 70.113 68.868 0.010 0.000 1.079 354 T HN 0.714 nan 8.240 nan 0.000 0.496 355 T N 0.641 115.228 114.554 0.055 0.000 2.667 355 T HA 0.416 4.900 4.350 0.222 0.000 0.305 355 T C 0.356 175.150 174.700 0.157 0.000 1.022 355 T CA -0.700 61.467 62.100 0.113 0.000 0.995 355 T CB 0.071 69.038 68.868 0.166 0.000 1.026 355 T HN 0.654 nan 8.240 nan 0.000 0.527 356 S N 0.323 116.130 115.700 0.177 0.000 2.608 356 S HA 0.678 5.281 4.470 0.222 0.000 0.291 356 S C -1.148 173.646 174.600 0.323 0.000 1.146 356 S CA -0.644 57.685 58.200 0.216 0.000 1.043 356 S CB 0.648 63.942 63.200 0.156 0.000 1.037 356 S HN 0.627 nan 8.310 nan 0.000 0.520 357 F N 1.363 121.416 119.950 0.172 0.000 2.556 357 F HA 0.554 5.215 4.527 0.223 0.000 0.314 357 F C -0.461 175.491 175.800 0.253 0.000 1.106 357 F CA -0.400 57.727 58.000 0.213 0.000 0.911 357 F CB 1.643 40.781 39.000 0.229 0.000 1.190 357 F HN 0.434 nan 8.300 nan 0.000 0.448 358 T N 6.919 121.196 114.554 -0.461 0.000 2.823 358 T HA 0.710 5.193 4.350 0.222 0.000 0.279 358 T C -1.109 173.188 174.700 -0.672 0.000 0.998 358 T CA -0.178 61.658 62.100 -0.439 0.000 0.994 358 T CB 0.973 69.721 68.868 -0.199 0.000 0.960 358 T HN 0.481 nan 8.240 nan 0.000 0.448 359 F N -0.331 119.374 119.950 -0.408 0.000 2.754 359 F HA 0.879 5.541 4.527 0.225 0.000 0.320 359 F C -0.419 175.387 175.800 0.010 0.000 1.156 359 F CA -1.275 56.610 58.000 -0.191 0.000 0.950 359 F CB 1.032 40.004 39.000 -0.047 0.000 1.388 359 F HN 0.562 nan 8.300 nan 0.000 0.485 360 S N -0.131 115.717 115.700 0.246 0.000 2.661 360 S HA 0.895 5.499 4.470 0.222 0.000 0.285 360 S C -1.661 173.139 174.600 0.334 0.000 1.138 360 S CA -0.541 57.714 58.200 0.093 0.000 0.855 360 S CB 2.246 65.428 63.200 -0.030 0.000 1.136 360 S HN 1.583 nan 8.310 nan 0.000 0.484 361 Y N -1.516 118.807 120.300 0.039 0.000 2.638 361 Y HA 0.726 5.406 4.550 0.215 0.000 0.335 361 Y C -1.281 174.609 175.900 -0.016 0.000 1.155 361 Y CA -1.635 56.437 58.100 -0.046 0.000 1.046 361 Y CB 0.455 38.558 38.460 -0.594 0.000 1.303 361 Y HN 0.684 nan 8.280 nan 0.000 0.460 362 I N 3.094 123.820 120.570 0.259 0.000 2.471 362 I HA 0.454 4.758 4.170 0.222 0.000 0.286 362 I C 0.547 176.718 176.117 0.091 0.000 1.079 362 I CA -0.229 61.112 61.300 0.069 0.000 1.398 362 I CB 0.773 38.746 38.000 -0.044 0.000 1.403 362 I HN 0.814 nan 8.210 nan 0.000 0.530 363 A N 4.966 127.747 122.820 -0.066 0.000 2.340 363 A HA 0.187 4.640 4.320 0.222 0.000 0.268 363 A C 0.949 178.511 177.584 -0.037 0.000 1.100 363 A CA -0.427 51.569 52.037 -0.068 0.000 0.803 363 A CB 0.899 19.776 19.000 -0.206 0.000 1.043 363 A HN 0.768 nan 8.150 nan 0.000 0.488 364 Q N 0.580 120.368 119.800 -0.019 0.000 2.124 364 Q HA -0.115 4.359 4.340 0.222 0.000 0.202 364 Q C 0.485 176.477 176.000 -0.014 0.000 0.977 364 Q CA 2.373 58.181 55.803 0.009 0.000 0.850 364 Q CB -0.068 28.671 28.738 0.001 0.000 0.901 364 Q HN 0.889 nan 8.270 nan 0.000 0.429 365 E N 0.000 120.167 120.200 -0.056 0.000 2.725 365 E HA 0.000 4.483 4.350 0.222 0.000 0.291 365 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 365 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 365 E HN 0.000 nan 8.360 nan 0.000 0.440