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 1uxe_1_B DATA FIRST_RESID 183 DATA SEQUENCE TRTLWTTPDT SPNCTIAQDK DSKLTLVLTK CGSQILANVS LIVVAGKYHI DATA SEQUENCE INNKTNPKIK SFTIKLLFNK NGVLLDNSNL GKAYWNFRSG NSNVSTAYEK DATA SEQUENCE AIGFMPNLVA YPKPSNSKKY ARDIVYGTIY LGGKPDQPAV IKTTFNQETG DATA SEQUENCE CEYSITFNFS WSKTYENVEF ETTSFTFSYI AQE 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 183 T HA 0.000 nan 4.350 nan 0.000 0.228 183 T C 0.000 174.695 174.700 -0.009 0.000 1.109 183 T CA 0.000 61.944 62.100 -0.261 0.000 1.349 183 T CB 0.000 68.773 68.868 -0.158 0.000 0.612 184 R N 0.138 120.658 120.500 0.034 0.000 2.339 184 R HA 0.217 4.557 4.340 0.000 0.000 0.199 184 R C 0.224 176.671 176.300 0.245 0.000 1.018 184 R CA 0.460 56.633 56.100 0.122 0.000 1.036 184 R CB -0.579 29.716 30.300 -0.009 0.000 0.899 184 R HN 0.742 nan 8.270 nan 0.000 0.473 185 T N 0.777 115.429 114.554 0.164 0.000 2.881 185 T HA 0.448 4.799 4.350 0.000 0.000 0.290 185 T C -0.841 173.701 174.700 -0.262 0.000 1.000 185 T CA -0.448 61.650 62.100 -0.004 0.000 0.978 185 T CB 2.165 70.891 68.868 -0.237 0.000 0.997 185 T HN -0.045 nan 8.240 nan 0.000 0.443 186 L N 5.233 126.175 121.223 -0.469 0.000 2.325 186 L HA 0.780 5.120 4.340 0.000 0.000 0.281 186 L C -1.172 175.425 176.870 -0.455 0.000 1.004 186 L CA -0.595 53.684 54.840 -0.936 0.000 0.823 186 L CB 0.914 42.095 42.059 -1.463 0.000 1.236 186 L HN 0.747 nan 8.230 nan 0.000 0.415 187 W N 2.447 123.391 121.300 -0.594 0.000 3.018 187 W HA 0.478 5.138 4.660 0.000 0.000 0.382 187 W C -0.015 176.513 176.519 0.014 0.000 1.161 187 W CA -0.662 56.576 57.345 -0.179 0.000 1.144 187 W CB 0.459 29.898 29.460 -0.034 0.000 1.499 187 W HN 0.402 nan 8.180 nan 0.000 0.596 188 T N -1.642 113.061 114.554 0.248 0.000 3.069 188 T HA 0.354 4.704 4.350 0.000 0.000 0.252 188 T C 0.655 175.185 174.700 -0.284 0.000 1.053 188 T CA 0.889 63.081 62.100 0.153 0.000 0.964 188 T CB -0.857 68.131 68.868 0.200 0.000 1.005 188 T HN 1.635 nan 8.240 nan 0.000 0.532 189 T N -0.639 113.277 114.554 -1.064 0.000 0.541 189 T HA -0.073 4.277 4.350 0.000 0.000 0.774 189 T C -2.737 171.403 174.700 -0.933 0.000 0.992 189 T CA -0.152 61.060 62.100 -1.481 0.000 4.077 189 T CB -1.534 66.945 68.868 -0.648 0.000 2.303 189 T HN 0.190 nan 8.240 nan 0.000 0.398 190 P HA 0.204 nan 4.420 nan 0.000 0.262 190 P C 0.300 177.461 177.300 -0.232 0.000 1.304 190 P CA 0.579 63.444 63.100 -0.392 0.000 0.859 190 P CB -0.231 31.303 31.700 -0.276 0.000 1.310 191 D N 0.631 120.884 120.400 -0.244 0.000 2.325 191 D HA 0.027 4.667 4.640 0.000 0.000 0.262 191 D C 0.872 177.092 176.300 -0.134 0.000 1.263 191 D CA 0.208 54.110 54.000 -0.165 0.000 1.020 191 D CB -0.613 40.081 40.800 -0.176 0.000 1.117 191 D HN -0.083 nan 8.370 nan 0.000 0.545 192 T N -4.237 110.253 114.554 -0.107 0.000 3.252 192 T HA 0.287 4.637 4.350 0.000 0.000 0.286 192 T C -0.186 174.464 174.700 -0.084 0.000 1.013 192 T CA -0.646 61.404 62.100 -0.083 0.000 0.914 192 T CB -0.920 67.913 68.868 -0.059 0.000 1.131 192 T HN 0.318 nan 8.240 nan 0.000 0.529 193 S N 3.122 118.757 115.700 -0.108 0.000 2.548 193 S HA 0.411 4.881 4.470 0.000 0.000 0.277 193 S C -2.621 171.935 174.600 -0.073 0.000 1.315 193 S CA -1.088 57.053 58.200 -0.098 0.000 1.050 193 S CB 0.349 63.467 63.200 -0.136 0.000 0.918 193 S HN 0.214 nan 8.310 nan 0.000 0.497 194 P HA 0.077 nan 4.420 nan 0.000 0.262 194 P C 0.212 177.514 177.300 0.003 0.000 1.182 194 P CA 0.156 63.238 63.100 -0.030 0.000 0.761 194 P CB 0.233 31.912 31.700 -0.036 0.000 0.795 195 N N 1.000 119.711 118.700 0.019 0.000 2.118 195 N HA 0.092 4.832 4.740 0.000 0.000 0.226 195 N C -0.821 174.717 175.510 0.048 0.000 1.305 195 N CA -0.031 53.058 53.050 0.065 0.000 0.890 195 N CB -0.227 38.318 38.487 0.097 0.000 1.118 195 N HN 0.269 nan 8.380 nan 0.000 0.511 196 C N 0.233 119.544 119.300 0.018 0.000 2.898 196 C HA 0.790 5.250 4.460 0.000 0.000 0.304 196 C C -1.024 173.961 174.990 -0.008 0.000 1.237 196 C CA -0.045 58.979 59.018 0.010 0.000 1.529 196 C CB 1.227 28.977 27.740 0.015 0.000 2.021 196 C HN 0.384 nan 8.230 nan 0.000 0.474 197 T N 5.072 119.622 114.554 -0.008 0.000 2.833 197 T HA 0.443 4.793 4.350 0.000 0.000 0.297 197 T C 0.671 175.362 174.700 -0.015 0.000 1.015 197 T CA -0.180 61.911 62.100 -0.016 0.000 0.963 197 T CB 1.026 69.888 68.868 -0.010 0.000 0.955 197 T HN 0.575 nan 8.240 nan 0.000 0.449 198 I N 1.176 121.724 120.570 -0.036 0.000 2.899 198 I HA 0.255 4.426 4.170 0.000 0.000 0.257 198 I C 2.190 178.318 176.117 0.019 0.000 1.115 198 I CA 0.267 61.538 61.300 -0.049 0.000 1.451 198 I CB 0.052 37.918 38.000 -0.223 0.000 1.251 198 I HN 0.666 nan 8.210 nan 0.000 0.456 199 A N -0.339 122.505 122.820 0.040 0.000 2.141 199 A HA 0.258 4.578 4.320 0.000 0.000 0.201 199 A C 0.570 178.159 177.584 0.009 0.000 1.344 199 A CA 0.004 52.080 52.037 0.065 0.000 0.971 199 A CB 0.279 19.330 19.000 0.085 0.000 1.035 199 A HN 0.449 nan 8.150 nan 0.000 0.480 200 Q N -0.577 119.216 119.800 -0.011 0.000 2.501 200 Q HA 0.469 4.809 4.340 0.000 0.000 0.288 200 Q C -1.657 174.329 176.000 -0.023 0.000 1.051 200 Q CA -0.845 54.946 55.803 -0.020 0.000 0.788 200 Q CB 0.757 29.476 28.738 -0.030 0.000 1.469 200 Q HN 0.002 nan 8.270 nan 0.000 0.416 201 D N 1.447 121.835 120.400 -0.020 0.000 2.520 201 D HA -0.044 4.596 4.640 0.000 0.000 0.243 201 D C -0.544 175.742 176.300 -0.022 0.000 1.160 201 D CA 0.945 54.934 54.000 -0.017 0.000 0.877 201 D CB 0.297 41.090 40.800 -0.013 0.000 1.150 201 D HN 0.559 nan 8.370 nan 0.000 0.494 202 K N 2.683 123.072 120.400 -0.018 0.000 3.278 202 K HA -0.214 4.106 4.320 0.000 0.000 0.270 202 K C -0.239 176.336 176.600 -0.042 0.000 0.955 202 K CA 0.826 57.101 56.287 -0.020 0.000 0.723 202 K CB -0.867 31.628 32.500 -0.008 0.000 1.382 202 K HN 0.625 nan 8.250 nan 0.000 0.461 203 D N -0.751 119.618 120.400 -0.052 0.000 2.340 203 D HA -0.015 4.625 4.640 0.000 0.000 0.220 203 D C 0.431 176.675 176.300 -0.093 0.000 1.039 203 D CA 0.488 54.441 54.000 -0.078 0.000 0.866 203 D CB 0.289 41.043 40.800 -0.076 0.000 0.913 203 D HN 0.307 nan 8.370 nan 0.000 0.523 204 S N -1.759 113.898 115.700 -0.072 0.000 2.615 204 S HA 0.577 5.047 4.470 0.000 0.000 0.269 204 S C -1.329 173.247 174.600 -0.040 0.000 1.161 204 S CA -1.203 56.955 58.200 -0.069 0.000 0.817 204 S CB 2.181 65.326 63.200 -0.093 0.000 1.131 204 S HN 0.027 nan 8.310 nan 0.000 0.467 205 K N 0.928 121.309 120.400 -0.032 0.000 2.450 205 K HA 0.667 4.987 4.320 0.000 0.000 0.257 205 K C -1.695 174.906 176.600 0.001 0.000 0.953 205 K CA -0.821 55.456 56.287 -0.017 0.000 0.844 205 K CB 1.079 33.560 32.500 -0.032 0.000 1.103 205 K HN 0.727 nan 8.250 nan 0.000 0.429 206 L N 3.832 125.068 121.223 0.023 0.000 2.264 206 L HA 0.544 4.884 4.340 0.000 0.000 0.289 206 L C -0.980 175.923 176.870 0.054 0.000 1.044 206 L CA 0.376 55.241 54.840 0.042 0.000 0.807 206 L CB 1.500 43.598 42.059 0.064 0.000 1.192 206 L HN 0.719 nan 8.230 nan 0.000 0.425 207 T N 6.771 121.357 114.554 0.053 0.000 2.756 207 T HA 0.579 4.929 4.350 0.000 0.000 0.290 207 T C -0.940 173.833 174.700 0.120 0.000 0.985 207 T CA -0.153 61.984 62.100 0.061 0.000 0.955 207 T CB 0.767 69.652 68.868 0.029 0.000 0.930 207 T HN 0.474 nan 8.240 nan 0.000 0.451 208 L N 5.271 126.617 121.223 0.205 0.000 2.439 208 L HA 0.723 5.063 4.340 0.000 0.000 0.270 208 L C -1.378 175.734 176.870 0.404 0.000 0.972 208 L CA -0.613 54.412 54.840 0.309 0.000 0.836 208 L CB 1.751 44.046 42.059 0.393 0.000 1.255 208 L HN 0.420 nan 8.230 nan 0.000 0.404 209 V N 6.268 126.383 119.914 0.335 0.000 2.487 209 V HA 0.522 4.642 4.120 0.000 0.000 0.298 209 V C -0.375 175.863 176.094 0.241 0.000 1.028 209 V CA -0.529 61.970 62.300 0.332 0.000 0.860 209 V CB 1.718 33.718 31.823 0.294 0.000 0.991 209 V HN 0.594 nan 8.190 nan 0.000 0.427 210 L N 4.247 125.613 121.223 0.238 0.000 2.319 210 L HA 0.622 4.962 4.340 0.000 0.000 0.281 210 L C -0.182 176.802 176.870 0.190 0.000 1.005 210 L CA -0.129 54.842 54.840 0.219 0.000 0.828 210 L CB 2.049 44.339 42.059 0.385 0.000 1.227 210 L HN 0.590 nan 8.230 nan 0.000 0.415 211 T N 2.496 117.084 114.554 0.056 0.000 2.792 211 T HA 0.232 4.582 4.350 0.000 0.000 0.280 211 T C -0.259 174.366 174.700 -0.126 0.000 0.990 211 T CA -0.609 61.501 62.100 0.017 0.000 0.960 211 T CB 1.905 70.752 68.868 -0.036 0.000 0.939 211 T HN 0.359 nan 8.240 nan 0.000 0.439 212 K N 2.303 122.587 120.400 -0.194 0.000 2.316 212 K HA 0.336 4.656 4.320 0.000 0.000 0.289 212 K C -0.861 175.587 176.600 -0.253 0.000 1.070 212 K CA -0.473 55.578 56.287 -0.394 0.000 0.928 212 K CB 0.049 32.149 32.500 -0.667 0.000 1.039 212 K HN 0.657 nan 8.250 nan 0.000 0.480 213 C N 4.894 124.050 119.300 -0.241 0.000 2.566 213 C HA 0.461 4.922 4.460 0.000 0.000 0.300 213 C C 0.979 175.864 174.990 -0.175 0.000 1.147 213 C CA -0.409 58.504 59.018 -0.174 0.000 1.644 213 C CB -0.855 26.797 27.740 -0.147 0.000 1.691 213 C HN 1.203 nan 8.230 nan 0.000 0.440 214 G N 3.001 111.696 108.800 -0.175 0.000 2.565 214 G HA2 -0.308 3.652 3.960 0.000 0.000 0.295 214 G HA3 -0.308 3.652 3.960 0.000 0.000 0.295 214 G C 1.186 175.980 174.900 -0.176 0.000 1.165 214 G CA 0.553 45.560 45.100 -0.154 0.000 0.977 214 G HN 0.572 nan 8.290 nan 0.000 0.546 215 S N 1.385 116.999 115.700 -0.142 0.000 2.561 215 S HA 0.191 4.661 4.470 0.000 0.000 0.225 215 S C 0.989 175.493 174.600 -0.160 0.000 0.977 215 S CA 1.509 59.628 58.200 -0.136 0.000 0.926 215 S CB 0.042 63.184 63.200 -0.097 0.000 0.769 215 S HN 0.554 nan 8.310 nan 0.000 0.533 216 Q N 0.351 120.035 119.800 -0.193 0.000 2.387 216 Q HA 0.494 4.834 4.340 0.000 0.000 0.273 216 Q C -1.164 174.620 176.000 -0.361 0.000 1.089 216 Q CA -0.682 54.977 55.803 -0.241 0.000 0.824 216 Q CB 1.583 30.217 28.738 -0.174 0.000 1.367 216 Q HN 0.139 nan 8.270 nan 0.000 0.443 217 I N 2.702 122.937 120.570 -0.558 0.000 2.354 217 I HA 0.226 4.396 4.170 0.000 0.000 0.292 217 I C -0.593 175.202 176.117 -0.537 0.000 0.989 217 I CA -0.741 60.167 61.300 -0.653 0.000 1.188 217 I CB 1.207 38.527 38.000 -1.134 0.000 1.342 217 I HN 0.476 nan 8.210 nan 0.000 0.457 218 L N 7.030 128.046 121.223 -0.345 0.000 2.278 218 L HA 0.644 4.984 4.340 0.000 0.000 0.287 218 L C 0.073 176.763 176.870 -0.300 0.000 1.072 218 L CA 0.078 54.748 54.840 -0.284 0.000 0.819 218 L CB 0.768 42.718 42.059 -0.181 0.000 1.176 218 L HN 0.706 nan 8.230 nan 0.000 0.435 219 A N 5.060 127.587 122.820 -0.489 0.000 2.337 219 A HA 0.640 4.960 4.320 0.000 0.000 0.329 219 A C -0.781 176.540 177.584 -0.437 0.000 1.146 219 A CA -0.725 51.001 52.037 -0.518 0.000 0.800 219 A CB 0.842 19.257 19.000 -0.974 0.000 1.220 219 A HN 0.743 nan 8.150 nan 0.000 0.472 220 N N 1.423 120.051 118.700 -0.120 0.000 2.410 220 N HA 0.496 5.236 4.740 0.000 0.000 0.287 220 N C -2.141 173.454 175.510 0.141 0.000 1.044 220 N CA -0.107 52.949 53.050 0.010 0.000 0.881 220 N CB 1.992 40.502 38.487 0.038 0.000 1.405 220 N HN 0.530 nan 8.380 nan 0.000 0.490 221 V N 2.459 122.503 119.914 0.216 0.000 2.876 221 V HA 0.817 4.937 4.120 0.000 0.000 0.312 221 V C -0.976 175.236 176.094 0.196 0.000 1.085 221 V CA -0.237 62.180 62.300 0.195 0.000 0.945 221 V CB 2.030 33.956 31.823 0.172 0.000 1.017 221 V HN 0.885 nan 8.190 nan 0.000 0.428 222 S N 5.606 121.391 115.700 0.141 0.000 2.565 222 S HA 0.815 5.286 4.470 0.000 0.000 0.269 222 S C -1.736 172.929 174.600 0.109 0.000 1.153 222 S CA -0.739 57.551 58.200 0.150 0.000 0.835 222 S CB 1.747 65.017 63.200 0.116 0.000 1.122 222 S HN 1.260 nan 8.310 nan 0.000 0.462 223 L N 1.300 122.584 121.223 0.103 0.000 2.436 223 L HA 0.750 5.090 4.340 0.000 0.000 0.268 223 L C -1.752 175.150 176.870 0.054 0.000 0.974 223 L CA -0.677 54.188 54.840 0.041 0.000 0.826 223 L CB 1.610 43.614 42.059 -0.092 0.000 1.291 223 L HN 0.899 nan 8.230 nan 0.000 0.406 224 I N 5.413 126.001 120.570 0.030 0.000 2.410 224 I HA 0.427 4.597 4.170 0.000 0.000 0.286 224 I C -0.880 175.247 176.117 0.016 0.000 1.009 224 I CA -0.851 60.470 61.300 0.034 0.000 1.111 224 I CB 1.992 39.995 38.000 0.006 0.000 1.262 224 I HN 0.226 nan 8.210 nan 0.000 0.443 225 V N 6.900 126.848 119.914 0.056 0.000 2.407 225 V HA 0.140 4.260 4.120 0.000 0.000 0.278 225 V C 0.844 176.919 176.094 -0.031 0.000 1.037 225 V CA -0.398 61.898 62.300 -0.008 0.000 0.900 225 V CB 1.599 33.419 31.823 -0.005 0.000 0.983 225 V HN 0.682 nan 8.190 nan 0.000 0.459 226 V N 1.531 121.339 119.914 -0.177 0.000 3.621 226 V HA 0.779 4.899 4.120 0.000 0.000 0.263 226 V C 0.574 176.244 176.094 -0.706 0.000 1.272 226 V CA 0.789 62.853 62.300 -0.394 0.000 1.080 226 V CB 0.111 31.800 31.823 -0.224 0.000 0.816 226 V HN 0.949 nan 8.190 nan 0.000 0.451 227 A N -1.275 121.305 122.820 -0.399 0.000 2.599 227 A HA 0.837 5.157 4.320 0.000 0.000 0.290 227 A C 0.217 177.742 177.584 -0.098 0.000 1.101 227 A CA 0.065 51.941 52.037 -0.268 0.000 0.674 227 A CB 0.701 19.593 19.000 -0.180 0.000 1.277 227 A HN 1.994 nan 8.150 nan 0.000 0.419 228 G N 0.126 108.897 108.800 -0.048 0.000 2.681 228 G HA2 -0.120 3.840 3.960 0.000 0.000 0.220 228 G HA3 -0.120 3.840 3.960 0.000 0.000 0.220 228 G C 0.744 175.592 174.900 -0.087 0.000 1.353 228 G CA 0.582 45.646 45.100 -0.060 0.000 0.872 228 G HN 1.331 nan 8.290 nan 0.000 0.557 229 K N -1.055 119.222 120.400 -0.205 0.000 2.160 229 K HA -0.097 4.223 4.320 0.000 0.000 0.206 229 K C 1.675 177.972 176.600 -0.506 0.000 1.047 229 K CA 2.285 58.339 56.287 -0.388 0.000 0.930 229 K CB -0.219 31.930 32.500 -0.585 0.000 0.720 229 K HN 0.519 nan 8.250 nan 0.000 0.450 230 Y N -1.083 119.143 120.300 -0.124 0.000 2.485 230 Y HA 0.057 4.607 4.550 0.000 0.000 0.260 230 Y C 1.779 177.631 175.900 -0.080 0.000 1.173 230 Y CA -0.032 57.956 58.100 -0.186 0.000 1.252 230 Y CB -0.178 37.911 38.460 -0.618 0.000 1.123 230 Y HN 0.240 nan 8.280 nan 0.000 0.524 231 H N -0.047 118.997 119.070 -0.043 0.000 2.299 231 H HA 0.004 4.560 4.556 0.000 0.000 0.302 231 H C -0.004 175.328 175.328 0.007 0.000 1.078 231 H CA 0.935 56.973 56.048 -0.017 0.000 1.323 231 H CB 0.363 30.101 29.762 -0.039 0.000 1.381 231 H HN -0.054 nan 8.280 nan 0.000 0.498 232 I N 2.815 123.300 120.570 -0.142 0.000 2.389 232 I HA 0.186 4.357 4.170 0.000 0.000 0.288 232 I C -0.439 175.645 176.117 -0.054 0.000 0.999 232 I CA -0.680 60.492 61.300 -0.212 0.000 1.129 232 I CB 1.636 39.479 38.000 -0.262 0.000 1.288 232 I HN 0.160 nan 8.210 nan 0.000 0.444 233 I N 6.037 126.594 120.570 -0.021 0.000 2.353 233 I HA 0.352 4.522 4.170 0.000 0.000 0.293 233 I C 0.198 176.375 176.117 0.099 0.000 0.992 233 I CA -0.254 61.097 61.300 0.086 0.000 1.268 233 I CB 1.142 39.187 38.000 0.075 0.000 1.387 233 I HN 0.518 nan 8.210 nan 0.000 0.478 234 N N 5.378 124.158 118.700 0.134 0.000 2.558 234 N HA 0.242 4.982 4.740 0.000 0.000 0.285 234 N C -0.140 175.459 175.510 0.149 0.000 1.112 234 N CA -0.220 52.901 53.050 0.119 0.000 0.857 234 N CB 0.879 39.402 38.487 0.061 0.000 1.376 234 N HN 0.499 nan 8.380 nan 0.000 0.526 235 N N 1.546 120.360 118.700 0.189 0.000 2.412 235 N HA 0.003 4.743 4.740 0.000 0.000 0.184 235 N C 1.424 176.996 175.510 0.104 0.000 1.101 235 N CA 0.128 53.283 53.050 0.176 0.000 0.881 235 N CB 0.726 39.350 38.487 0.230 0.000 0.969 235 N HN 0.493 nan 8.380 nan 0.000 0.459 236 K N 0.492 120.943 120.400 0.085 0.000 2.167 236 K HA 0.013 4.333 4.320 0.000 0.000 0.203 236 K C 1.185 177.813 176.600 0.047 0.000 1.052 236 K CA 1.054 57.374 56.287 0.056 0.000 0.956 236 K CB 0.238 32.767 32.500 0.047 0.000 0.735 236 K HN 0.016 nan 8.250 nan 0.000 0.451 237 T N 0.970 115.555 114.554 0.052 0.000 2.976 237 T HA 0.065 4.416 4.350 0.000 0.000 0.257 237 T C 0.357 175.080 174.700 0.040 0.000 1.051 237 T CA 0.548 62.671 62.100 0.038 0.000 1.141 237 T CB 0.069 68.957 68.868 0.032 0.000 0.881 237 T HN 0.211 nan 8.240 nan 0.000 0.461 238 N N 1.631 120.366 118.700 0.059 0.000 2.762 238 N HA 0.217 4.958 4.740 0.000 0.000 0.252 238 N C -2.596 172.962 175.510 0.080 0.000 1.269 238 N CA -1.081 52.002 53.050 0.056 0.000 0.799 238 N CB 1.920 40.439 38.487 0.053 0.000 1.173 238 N HN 0.139 nan 8.380 nan 0.000 0.516 239 P HA -0.084 nan 4.420 nan 0.000 0.221 239 P C 1.023 178.345 177.300 0.037 0.000 1.145 239 P CA 1.129 64.260 63.100 0.053 0.000 0.795 239 P CB 0.464 32.181 31.700 0.030 0.000 0.775 240 K N -0.853 119.567 120.400 0.033 0.000 2.400 240 K HA 0.124 4.444 4.320 0.000 0.000 0.194 240 K C 0.651 177.265 176.600 0.023 0.000 1.033 240 K CA 0.166 56.461 56.287 0.014 0.000 1.021 240 K CB 0.014 32.520 32.500 0.010 0.000 0.808 240 K HN 0.239 nan 8.250 nan 0.000 0.505 241 I N 2.589 123.210 120.570 0.085 0.000 2.311 241 I HA -0.006 4.164 4.170 0.000 0.000 0.297 241 I C 0.846 177.022 176.117 0.098 0.000 1.131 241 I CA 0.306 61.708 61.300 0.171 0.000 1.289 241 I CB 0.293 38.441 38.000 0.247 0.000 1.446 241 I HN -0.102 nan 8.210 nan 0.000 0.524 242 K N 3.497 123.757 120.400 -0.234 0.000 2.477 242 K HA 0.240 4.560 4.320 0.000 0.000 0.208 242 K C -0.044 175.786 176.600 -1.283 0.000 1.117 242 K CA 0.128 55.842 56.287 -0.954 0.000 1.039 242 K CB 0.943 33.089 32.500 -0.590 0.000 0.937 242 K HN 0.678 nan 8.250 nan 0.000 0.570 243 S N -0.040 115.328 115.700 -0.554 0.000 2.595 243 S HA 0.721 5.191 4.470 0.000 0.000 0.270 243 S C -1.117 173.477 174.600 -0.010 0.000 1.145 243 S CA -1.025 56.986 58.200 -0.314 0.000 0.825 243 S CB 1.271 64.311 63.200 -0.266 0.000 1.107 243 S HN 0.128 nan 8.310 nan 0.000 0.461 244 F N -1.879 117.986 119.950 -0.142 0.000 2.741 244 F HA 0.856 5.383 4.527 0.000 0.000 0.311 244 F C -1.260 174.496 175.800 -0.073 0.000 1.149 244 F CA -0.763 57.092 58.000 -0.242 0.000 0.930 244 F CB 1.156 39.692 39.000 -0.774 0.000 1.312 244 F HN 0.655 nan 8.300 nan 0.000 0.450 245 T N 2.465 117.107 114.554 0.148 0.000 2.876 245 T HA 0.711 5.061 4.350 0.000 0.000 0.289 245 T C -0.952 173.869 174.700 0.202 0.000 1.014 245 T CA -0.500 61.661 62.100 0.103 0.000 0.986 245 T CB 1.824 70.695 68.868 0.005 0.000 1.021 245 T HN 0.635 nan 8.240 nan 0.000 0.458 246 I N 2.790 123.499 120.570 0.231 0.000 2.436 246 I HA 0.416 4.586 4.170 0.000 0.000 0.289 246 I C -0.255 175.938 176.117 0.126 0.000 1.010 246 I CA -0.833 60.607 61.300 0.233 0.000 1.098 246 I CB 1.640 39.872 38.000 0.387 0.000 1.266 246 I HN 0.335 nan 8.210 nan 0.000 0.434 247 K N 6.675 127.094 120.400 0.032 0.000 2.270 247 K HA 0.676 4.996 4.320 0.000 0.000 0.255 247 K C -1.423 175.106 176.600 -0.119 0.000 0.936 247 K CA -0.888 55.362 56.287 -0.061 0.000 0.809 247 K CB 2.527 34.980 32.500 -0.078 0.000 1.131 247 K HN 0.267 nan 8.250 nan 0.000 0.427 248 L N 3.862 124.973 121.223 -0.186 0.000 2.316 248 L HA 0.424 4.765 4.340 0.000 0.000 0.280 248 L C -0.971 175.603 176.870 -0.494 0.000 1.006 248 L CA -0.225 54.384 54.840 -0.385 0.000 0.836 248 L CB 1.120 42.995 42.059 -0.306 0.000 1.221 248 L HN 0.415 nan 8.230 nan 0.000 0.418 249 L N 3.792 124.659 121.223 -0.593 0.000 2.322 249 L HA 0.635 4.975 4.340 0.000 0.000 0.281 249 L C -0.951 175.599 176.870 -0.533 0.000 1.014 249 L CA -0.480 54.134 54.840 -0.377 0.000 0.815 249 L CB 1.396 43.349 42.059 -0.176 0.000 1.247 249 L HN 0.326 nan 8.230 nan 0.000 0.421 250 F N 0.749 120.772 119.950 0.123 0.000 2.577 250 F HA 0.425 4.952 4.527 0.000 0.000 0.318 250 F C 0.352 176.277 175.800 0.209 0.000 1.065 250 F CA -0.956 57.162 58.000 0.197 0.000 0.929 250 F CB 1.554 40.731 39.000 0.296 0.000 1.237 250 F HN 0.537 nan 8.300 nan 0.000 0.468 251 N N 0.364 119.300 118.700 0.393 0.000 2.495 251 N HA 0.255 4.995 4.740 0.000 0.000 0.294 251 N C 0.207 175.922 175.510 0.340 0.000 1.276 251 N CA -0.677 52.532 53.050 0.265 0.000 0.973 251 N CB 0.439 39.036 38.487 0.184 0.000 1.143 251 N HN 0.543 nan 8.380 nan 0.000 0.589 252 K N -1.070 119.466 120.400 0.227 0.000 2.360 252 K HA -0.004 4.316 4.320 0.000 0.000 0.201 252 K C 0.287 177.072 176.600 0.309 0.000 1.046 252 K CA 0.907 57.346 56.287 0.253 0.000 0.945 252 K CB -0.268 32.316 32.500 0.139 0.000 0.750 252 K HN 0.444 nan 8.250 nan 0.000 0.464 253 N N -0.133 118.734 118.700 0.279 0.000 2.236 253 N HA 0.021 4.761 4.740 0.000 0.000 0.196 253 N C 0.688 176.387 175.510 0.315 0.000 1.114 253 N CA 0.765 53.973 53.050 0.263 0.000 0.859 253 N CB 1.374 39.994 38.487 0.222 0.000 0.982 253 N HN 0.364 nan 8.380 nan 0.000 0.493 254 G N 0.411 109.433 108.800 0.371 0.000 2.132 254 G HA2 -0.249 3.712 3.960 0.000 0.000 0.234 254 G HA3 -0.249 3.712 3.960 0.000 0.000 0.234 254 G C -0.076 175.209 174.900 0.643 0.000 0.989 254 G CA 0.038 45.352 45.100 0.356 0.000 0.676 254 G HN 0.154 nan 8.290 nan 0.000 0.522 255 V N 1.162 121.413 119.914 0.562 0.000 2.546 255 V HA 0.575 4.696 4.120 0.000 0.000 0.284 255 V C 0.986 177.337 176.094 0.427 0.000 1.050 255 V CA -0.761 61.794 62.300 0.424 0.000 0.981 255 V CB 1.631 33.535 31.823 0.134 0.000 0.990 255 V HN 0.432 nan 8.190 nan 0.000 0.474 256 L N 5.972 127.416 121.223 0.369 0.000 2.455 256 L HA 0.262 4.602 4.340 0.000 0.000 0.272 256 L C -0.138 176.705 176.870 -0.044 0.000 1.174 256 L CA 0.702 55.568 54.840 0.042 0.000 0.869 256 L CB 0.210 42.260 42.059 -0.015 0.000 1.130 256 L HN 0.478 nan 8.230 nan 0.000 0.474 257 L N 4.601 125.746 121.223 -0.130 0.000 2.375 257 L HA 0.226 4.566 4.340 0.000 0.000 0.271 257 L C 1.248 178.059 176.870 -0.098 0.000 1.107 257 L CA -0.516 54.277 54.840 -0.079 0.000 0.806 257 L CB 0.809 42.828 42.059 -0.067 0.000 1.146 257 L HN 0.725 nan 8.230 nan 0.000 0.447 258 D N 1.135 121.498 120.400 -0.061 0.000 2.351 258 D HA -0.181 4.460 4.640 0.000 0.000 0.216 258 D C 0.674 176.938 176.300 -0.061 0.000 0.968 258 D CA 0.690 54.656 54.000 -0.057 0.000 0.899 258 D CB -0.227 40.551 40.800 -0.037 0.000 0.907 258 D HN 0.650 nan 8.370 nan 0.000 0.514 259 N N 0.487 119.147 118.700 -0.066 0.000 2.313 259 N HA -0.033 4.707 4.740 0.000 0.000 0.207 259 N C -0.214 175.247 175.510 -0.081 0.000 1.141 259 N CA -0.257 52.757 53.050 -0.060 0.000 0.830 259 N CB 0.085 38.543 38.487 -0.047 0.000 1.008 259 N HN -0.110 nan 8.380 nan 0.000 0.481 260 S N 0.966 116.596 115.700 -0.118 0.000 2.603 260 S HA 0.155 4.626 4.470 0.000 0.000 0.268 260 S C 0.970 175.513 174.600 -0.095 0.000 1.317 260 S CA -0.566 57.544 58.200 -0.149 0.000 1.012 260 S CB 0.911 63.961 63.200 -0.250 0.000 0.926 260 S HN 0.288 nan 8.310 nan 0.000 0.539 261 N N 0.134 118.793 118.700 -0.069 0.000 2.396 261 N HA 0.016 4.756 4.740 0.000 0.000 0.180 261 N C 0.038 175.531 175.510 -0.029 0.000 1.028 261 N CA 0.273 53.306 53.050 -0.028 0.000 0.893 261 N CB -0.120 38.374 38.487 0.012 0.000 0.967 261 N HN 0.388 nan 8.380 nan 0.000 0.440 262 L N 0.934 122.120 121.223 -0.062 0.000 2.290 262 L HA 0.435 4.775 4.340 0.000 0.000 0.284 262 L C 0.581 177.419 176.870 -0.052 0.000 1.078 262 L CA -0.541 54.266 54.840 -0.056 0.000 0.815 262 L CB 0.467 42.450 42.059 -0.126 0.000 1.162 262 L HN -0.003 nan 8.230 nan 0.000 0.435 263 G N 3.582 112.387 108.800 0.009 0.000 2.441 263 G HA2 0.110 4.070 3.960 0.000 0.000 0.243 263 G HA3 0.110 4.070 3.960 0.000 0.000 0.243 263 G C 0.442 175.371 174.900 0.049 0.000 1.281 263 G CA -0.394 44.720 45.100 0.024 0.000 0.854 263 G HN 0.866 nan 8.290 nan 0.000 0.560 264 K N 1.614 122.026 120.400 0.021 0.000 2.217 264 K HA -0.000 4.320 4.320 0.000 0.000 0.202 264 K C 2.804 179.421 176.600 0.027 0.000 1.051 264 K CA 0.826 57.141 56.287 0.048 0.000 0.952 264 K CB 0.025 32.523 32.500 -0.003 0.000 0.736 264 K HN 0.542 nan 8.250 nan 0.000 0.453 265 A N 0.988 123.771 122.820 -0.061 0.000 1.870 265 A HA -0.211 4.109 4.320 0.000 0.000 0.219 265 A C 1.238 178.568 177.584 -0.422 0.000 1.224 265 A CA 1.618 53.481 52.037 -0.290 0.000 0.650 265 A CB -0.813 17.966 19.000 -0.368 0.000 0.836 265 A HN 0.394 nan 8.150 nan 0.000 0.454 266 Y N -2.369 118.008 120.300 0.129 0.000 2.708 266 Y HA 0.209 4.759 4.550 0.000 0.000 0.287 266 Y C 0.229 176.279 175.900 0.250 0.000 1.145 266 Y CA -0.672 57.516 58.100 0.147 0.000 1.249 266 Y CB 0.113 38.623 38.460 0.083 0.000 1.152 266 Y HN 0.556 nan 8.280 nan 0.000 0.532 267 W N 2.765 124.157 121.300 0.153 0.000 2.316 267 W HA 0.471 5.131 4.660 0.000 0.000 0.308 267 W C -1.183 175.468 176.519 0.221 0.000 1.106 267 W CA -0.249 57.211 57.345 0.192 0.000 1.262 267 W CB 1.048 30.615 29.460 0.178 0.000 1.233 267 W HN 0.183 nan 8.180 nan 0.000 0.447 268 N N 3.727 122.273 118.700 -0.257 0.000 3.355 268 N HA 0.281 5.021 4.740 0.000 0.000 0.238 268 N C -1.564 173.712 175.510 -0.390 0.000 1.466 268 N CA -0.648 52.282 53.050 -0.201 0.000 0.882 268 N CB 0.560 39.110 38.487 0.106 0.000 1.406 268 N HN 0.128 nan 8.380 nan 0.000 0.500 269 F N 1.244 121.062 119.950 -0.220 0.000 2.496 269 F HA 0.304 4.831 4.527 0.000 0.000 0.344 269 F C 1.697 177.361 175.800 -0.227 0.000 1.155 269 F CA 0.129 57.940 58.000 -0.315 0.000 1.302 269 F CB 0.446 39.282 39.000 -0.272 0.000 1.159 269 F HN 0.264 nan 8.300 nan 0.000 0.595 270 R N 0.990 121.341 120.500 -0.249 0.000 2.539 270 R HA 0.427 4.767 4.340 0.000 0.000 0.275 270 R C -0.828 175.385 176.300 -0.145 0.000 1.077 270 R CA -0.124 55.720 56.100 -0.427 0.000 1.097 270 R CB 0.882 30.517 30.300 -1.108 0.000 1.018 270 R HN 0.638 nan 8.270 nan 0.000 0.483 271 S N 2.580 118.267 115.700 -0.021 0.000 2.609 271 S HA 0.449 4.919 4.470 0.000 0.000 0.250 271 S C -0.018 174.632 174.600 0.082 0.000 1.112 271 S CA 0.289 58.502 58.200 0.021 0.000 1.102 271 S CB 0.529 63.767 63.200 0.063 0.000 1.124 271 S HN 1.166 nan 8.310 nan 0.000 0.460 272 G N 4.990 113.817 108.800 0.044 0.000 2.556 272 G HA2 -0.288 3.672 3.960 0.000 0.000 0.283 272 G HA3 -0.288 3.672 3.960 0.000 0.000 0.283 272 G C 0.214 175.264 174.900 0.250 0.000 1.177 272 G CA 0.386 45.548 45.100 0.103 0.000 0.978 272 G HN 0.673 nan 8.290 nan 0.000 0.554 273 N N 1.207 120.073 118.700 0.278 0.000 2.279 273 N HA 0.431 5.171 4.740 0.000 0.000 0.226 273 N C 0.471 176.174 175.510 0.322 0.000 1.126 273 N CA 0.984 54.260 53.050 0.377 0.000 0.846 273 N CB 0.863 39.453 38.487 0.172 0.000 1.050 273 N HN 0.612 nan 8.380 nan 0.000 0.502 274 S N -0.755 115.184 115.700 0.398 0.000 3.331 274 S HA 0.502 4.972 4.470 0.000 0.000 0.316 274 S C -1.066 173.809 174.600 0.459 0.000 1.104 274 S CA -0.551 57.830 58.200 0.302 0.000 0.977 274 S CB 0.715 64.021 63.200 0.176 0.000 1.370 274 S HN 0.025 nan 8.310 nan 0.000 0.731 275 N N 0.314 119.213 118.700 0.331 0.000 2.457 275 N HA 0.475 5.215 4.740 0.000 0.000 0.290 275 N C -0.777 174.850 175.510 0.195 0.000 1.232 275 N CA -0.354 52.881 53.050 0.308 0.000 0.852 275 N CB 1.331 40.006 38.487 0.313 0.000 1.313 275 N HN 0.592 nan 8.380 nan 0.000 0.522 276 V N -0.578 119.435 119.914 0.164 0.000 2.963 276 V HA 0.129 4.249 4.120 0.000 0.000 0.306 276 V C 1.518 177.681 176.094 0.115 0.000 1.077 276 V CA -0.114 62.259 62.300 0.122 0.000 1.124 276 V CB 0.403 32.298 31.823 0.119 0.000 0.987 276 V HN 0.838 nan 8.190 nan 0.000 0.487 277 S N 1.935 117.686 115.700 0.086 0.000 2.368 277 S HA -0.083 4.387 4.470 0.000 0.000 0.225 277 S C 0.995 175.631 174.600 0.060 0.000 1.030 277 S CA 0.868 59.111 58.200 0.072 0.000 0.999 277 S CB -0.977 62.256 63.200 0.055 0.000 0.844 277 S HN 1.381 nan 8.310 nan 0.000 0.459 278 T N 0.508 115.101 114.554 0.064 0.000 2.837 278 T HA 0.759 5.109 4.350 0.000 0.000 0.285 278 T C -0.067 174.678 174.700 0.075 0.000 0.984 278 T CA -0.507 61.625 62.100 0.054 0.000 1.049 278 T CB 1.434 70.331 68.868 0.048 0.000 0.947 278 T HN 0.489 nan 8.240 nan 0.000 0.472 279 A N 3.274 126.114 122.820 0.034 0.000 2.546 279 A HA 0.413 4.733 4.320 0.000 0.000 0.243 279 A C 0.242 177.849 177.584 0.038 0.000 1.063 279 A CA -0.562 51.472 52.037 -0.004 0.000 0.757 279 A CB -0.763 18.192 19.000 -0.075 0.000 0.991 279 A HN 0.965 nan 8.150 nan 0.000 0.503 280 Y N 0.578 120.938 120.300 0.100 0.000 2.357 280 Y HA 0.415 4.965 4.550 0.000 0.000 0.340 280 Y C 0.876 176.855 175.900 0.132 0.000 1.260 280 Y CA -0.082 58.112 58.100 0.157 0.000 1.425 280 Y CB 0.578 39.202 38.460 0.273 0.000 1.326 280 Y HN 0.815 nan 8.280 nan 0.000 0.580 281 E N 0.210 120.615 120.200 0.341 0.000 2.465 281 E HA 0.304 4.654 4.350 0.000 0.000 0.209 281 E C -0.644 176.158 176.600 0.337 0.000 0.951 281 E CA -0.370 56.165 56.400 0.225 0.000 0.997 281 E CB 0.523 30.305 29.700 0.136 0.000 1.025 281 E HN 0.566 nan 8.360 nan 0.000 0.500 282 K N 0.221 120.896 120.400 0.458 0.000 2.553 282 K HA 0.608 4.928 4.320 0.000 0.000 0.250 282 K C -1.525 175.262 176.600 0.312 0.000 0.953 282 K CA -0.376 56.120 56.287 0.348 0.000 0.800 282 K CB 2.225 34.850 32.500 0.209 0.000 1.243 282 K HN 0.059 nan 8.250 nan 0.000 0.435 283 A N 3.938 126.901 122.820 0.237 0.000 2.958 283 A HA 0.255 4.576 4.320 0.000 0.000 0.214 283 A C 0.571 178.252 177.584 0.162 0.000 0.902 283 A CA -0.339 51.780 52.037 0.137 0.000 1.136 283 A CB -0.384 18.367 19.000 -0.415 0.000 1.250 283 A HN 0.763 nan 8.150 nan 0.000 0.497 284 I N -0.239 120.413 120.570 0.136 0.000 2.454 284 I HA -0.146 4.024 4.170 0.000 0.000 0.254 284 I C 2.416 178.527 176.117 -0.010 0.000 1.156 284 I CA 1.612 62.933 61.300 0.035 0.000 1.433 284 I CB 0.001 38.049 38.000 0.079 0.000 1.082 284 I HN 0.488 nan 8.210 nan 0.000 0.432 285 G N 0.127 108.961 108.800 0.057 0.000 2.679 285 G HA2 -0.142 3.818 3.960 0.000 0.000 0.212 285 G HA3 -0.142 3.818 3.960 0.000 0.000 0.212 285 G C 1.123 175.890 174.900 -0.221 0.000 1.137 285 G CA 0.161 45.213 45.100 -0.080 0.000 0.787 285 G HN 0.311 nan 8.290 nan 0.000 0.534 286 F N 0.075 119.951 119.950 -0.125 0.000 2.695 286 F HA 0.446 4.973 4.527 0.000 0.000 0.303 286 F C 1.227 176.965 175.800 -0.102 0.000 1.091 286 F CA -0.312 57.620 58.000 -0.113 0.000 1.300 286 F CB 0.225 39.142 39.000 -0.137 0.000 1.071 286 F HN -0.058 nan 8.300 nan 0.000 0.578 287 M N 1.484 121.013 119.600 -0.119 0.000 2.288 287 M HA 0.289 4.769 4.480 0.000 0.000 0.334 287 M C -2.448 173.793 176.300 -0.098 0.000 1.150 287 M CA -2.301 52.796 55.300 -0.339 0.000 1.118 287 M CB -0.013 31.945 32.600 -1.070 0.000 1.501 287 M HN -0.264 nan 8.290 nan 0.000 0.462 288 P HA 0.067 nan 4.420 nan 0.000 0.276 288 P C -0.325 177.101 177.300 0.211 0.000 1.235 288 P CA -0.261 62.851 63.100 0.019 0.000 0.772 288 P CB 0.144 31.669 31.700 -0.291 0.000 0.871 289 N N 3.528 122.361 118.700 0.223 0.000 2.440 289 N HA -0.021 4.720 4.740 0.000 0.000 0.265 289 N C 1.032 176.621 175.510 0.131 0.000 1.239 289 N CA 0.241 53.358 53.050 0.112 0.000 0.909 289 N CB 0.337 38.801 38.487 -0.039 0.000 1.066 289 N HN 0.348 nan 8.380 nan 0.000 0.474 290 L N 3.841 125.177 121.223 0.188 0.000 2.191 290 L HA -0.140 4.200 4.340 0.000 0.000 0.212 290 L C 2.110 179.021 176.870 0.069 0.000 1.103 290 L CA 0.592 55.526 54.840 0.157 0.000 0.769 290 L CB -0.005 42.143 42.059 0.147 0.000 0.908 290 L HN 0.418 nan 8.230 nan 0.000 0.438 291 V N -0.477 119.445 119.914 0.013 0.000 2.407 291 V HA -0.147 3.973 4.120 0.000 0.000 0.245 291 V C 2.623 178.670 176.094 -0.079 0.000 1.041 291 V CA 1.587 63.877 62.300 -0.018 0.000 1.040 291 V CB -0.445 31.362 31.823 -0.026 0.000 0.671 291 V HN 0.441 nan 8.190 nan 0.000 0.455 292 A N -0.879 121.804 122.820 -0.229 0.000 1.930 292 A HA -0.085 4.235 4.320 0.000 0.000 0.217 292 A C 0.882 178.243 177.584 -0.371 0.000 1.175 292 A CA 1.280 53.039 52.037 -0.464 0.000 0.627 292 A CB -0.325 18.098 19.000 -0.961 0.000 0.815 292 A HN 0.619 nan 8.150 nan 0.000 0.443 293 Y N -0.564 119.793 120.300 0.095 0.000 2.787 293 Y HA 0.422 4.972 4.550 0.000 0.000 0.352 293 Y C -2.930 173.037 175.900 0.111 0.000 1.027 293 Y CA -3.912 54.263 58.100 0.124 0.000 1.219 293 Y CB 0.109 38.666 38.460 0.162 0.000 1.110 293 Y HN 0.076 nan 8.280 nan 0.000 0.614 294 P HA 0.131 nan 4.420 nan 0.000 0.274 294 P C -0.030 177.334 177.300 0.106 0.000 1.231 294 P CA -0.542 62.634 63.100 0.126 0.000 0.790 294 P CB 1.087 32.843 31.700 0.094 0.000 0.951 295 K N 2.471 122.913 120.400 0.070 0.000 2.230 295 K HA 0.211 4.531 4.320 0.000 0.000 0.253 295 K C -2.148 174.470 176.600 0.031 0.000 1.008 295 K CA -1.441 54.872 56.287 0.044 0.000 0.910 295 K CB -0.941 31.568 32.500 0.016 0.000 0.994 295 K HN 0.340 nan 8.250 nan 0.000 0.495 296 P HA -0.031 nan 4.420 nan 0.000 0.262 296 P C -0.369 176.931 177.300 -0.000 0.000 1.182 296 P CA 0.463 63.564 63.100 0.003 0.000 0.761 296 P CB 0.544 32.240 31.700 -0.007 0.000 0.795 297 S N 1.671 117.368 115.700 -0.005 0.000 2.790 297 S HA 0.352 4.822 4.470 0.000 0.000 0.292 297 S C 0.339 174.931 174.600 -0.015 0.000 1.197 297 S CA -0.693 57.503 58.200 -0.006 0.000 0.851 297 S CB 0.576 63.777 63.200 0.002 0.000 1.217 297 S HN 0.319 nan 8.310 nan 0.000 0.526 298 N N 0.309 119.001 118.700 -0.013 0.000 2.383 298 N HA 0.219 4.959 4.740 0.000 0.000 0.192 298 N C -0.012 175.483 175.510 -0.026 0.000 1.141 298 N CA -0.182 52.856 53.050 -0.020 0.000 0.851 298 N CB -0.181 38.296 38.487 -0.015 0.000 0.976 298 N HN 0.379 nan 8.380 nan 0.000 0.465 299 S N 0.387 116.074 115.700 -0.022 0.000 2.614 299 S HA 0.089 4.559 4.470 0.000 0.000 0.265 299 S C 0.191 174.744 174.600 -0.077 0.000 1.303 299 S CA -0.771 57.412 58.200 -0.028 0.000 1.000 299 S CB 1.086 64.286 63.200 0.000 0.000 0.935 299 S HN 0.295 nan 8.310 nan 0.000 0.551 300 K N 1.692 122.014 120.400 -0.130 0.000 2.447 300 K HA 0.008 4.328 4.320 0.000 0.000 0.281 300 K C -0.115 176.241 176.600 -0.407 0.000 1.031 300 K CA -0.136 55.979 56.287 -0.287 0.000 1.019 300 K CB 0.337 32.597 32.500 -0.399 0.000 0.918 300 K HN 0.181 nan 8.250 nan 0.000 0.476 301 K N 4.632 124.848 120.400 -0.307 0.000 2.349 301 K HA 0.061 4.381 4.320 0.000 0.000 0.289 301 K C -1.269 175.177 176.600 -0.256 0.000 1.064 301 K CA 0.119 56.291 56.287 -0.192 0.000 0.947 301 K CB 0.141 32.583 32.500 -0.097 0.000 1.007 301 K HN 0.401 nan 8.250 nan 0.000 0.478 302 Y N 0.503 120.832 120.300 0.050 0.000 2.419 302 Y HA 0.322 4.872 4.550 0.000 0.000 0.328 302 Y C 1.184 177.127 175.900 0.072 0.000 1.162 302 Y CA -0.502 57.633 58.100 0.058 0.000 1.174 302 Y CB 1.731 40.230 38.460 0.064 0.000 1.228 302 Y HN 0.639 nan 8.280 nan 0.000 0.473 303 A N 1.876 124.858 122.820 0.271 0.000 2.235 303 A HA -0.045 4.275 4.320 0.000 0.000 0.208 303 A C 1.883 179.581 177.584 0.189 0.000 1.172 303 A CA 0.502 52.646 52.037 0.179 0.000 0.786 303 A CB -0.687 18.405 19.000 0.154 0.000 0.804 303 A HN 0.855 nan 8.150 nan 0.000 0.479 304 R N 0.395 121.035 120.500 0.234 0.000 2.316 304 R HA -0.080 4.260 4.340 0.000 0.000 0.202 304 R C 0.192 176.706 176.300 0.357 0.000 1.029 304 R CA 1.217 57.471 56.100 0.256 0.000 1.018 304 R CB -0.486 29.945 30.300 0.218 0.000 0.888 304 R HN 0.429 nan 8.270 nan 0.000 0.471 305 D N 0.826 121.416 120.400 0.317 0.000 2.325 305 D HA 0.079 4.719 4.640 0.000 0.000 0.234 305 D C 0.302 176.584 176.300 -0.031 0.000 1.122 305 D CA -0.026 54.132 54.000 0.264 0.000 0.850 305 D CB -0.032 40.932 40.800 0.272 0.000 0.921 305 D HN 0.322 nan 8.370 nan 0.000 0.513 306 I N -0.067 120.491 120.570 -0.019 0.000 2.569 306 I HA 0.354 4.524 4.170 0.000 0.000 0.296 306 I C -0.850 175.204 176.117 -0.103 0.000 1.028 306 I CA -1.281 59.897 61.300 -0.202 0.000 1.082 306 I CB 2.774 40.675 38.000 -0.165 0.000 1.264 306 I HN -0.308 nan 8.210 nan 0.000 0.429 307 V N 5.746 125.512 119.914 -0.246 0.000 2.483 307 V HA 0.380 4.500 4.120 0.000 0.000 0.297 307 V C -1.068 174.898 176.094 -0.214 0.000 1.027 307 V CA -0.664 61.593 62.300 -0.071 0.000 0.855 307 V CB 1.661 33.494 31.823 0.017 0.000 0.995 307 V HN 0.422 nan 8.190 nan 0.000 0.424 308 Y N 2.213 122.489 120.300 -0.040 0.000 2.352 308 Y HA 0.798 5.348 4.550 0.000 0.000 0.326 308 Y C 0.812 176.601 175.900 -0.185 0.000 1.166 308 Y CA 0.102 58.127 58.100 -0.125 0.000 1.182 308 Y CB 2.265 40.666 38.460 -0.098 0.000 1.216 308 Y HN 0.751 nan 8.280 nan 0.000 0.474 309 G N 0.392 109.014 108.800 -0.298 0.000 2.690 309 G HA2 0.546 4.506 3.960 0.000 0.000 0.291 309 G HA3 0.546 4.506 3.960 0.000 0.000 0.291 309 G C -1.597 173.006 174.900 -0.496 0.000 1.403 309 G CA -0.838 43.783 45.100 -0.799 0.000 0.864 309 G HN 0.387 nan 8.290 nan 0.000 0.480 310 T N 0.643 114.971 114.554 -0.377 0.000 2.807 310 T HA 0.604 4.954 4.350 0.000 0.000 0.279 310 T C -0.170 174.380 174.700 -0.251 0.000 0.993 310 T CA -0.116 61.828 62.100 -0.259 0.000 0.970 310 T CB 1.141 69.901 68.868 -0.180 0.000 0.950 310 T HN 0.720 nan 8.240 nan 0.000 0.441 311 I N -0.438 119.959 120.570 -0.288 0.000 3.170 311 I HA 0.781 4.951 4.170 0.000 0.000 0.312 311 I C -1.584 174.269 176.117 -0.440 0.000 1.085 311 I CA -1.550 59.659 61.300 -0.151 0.000 0.999 311 I CB 1.072 39.086 38.000 0.025 0.000 1.233 311 I HN 0.443 nan 8.210 nan 0.000 0.467 312 Y N 1.799 122.072 120.300 -0.046 0.000 2.361 312 Y HA 0.642 5.192 4.550 0.000 0.000 0.337 312 Y C -0.568 175.222 175.900 -0.184 0.000 0.965 312 Y CA -0.815 57.230 58.100 -0.092 0.000 1.091 312 Y CB 1.738 40.169 38.460 -0.049 0.000 1.182 312 Y HN 0.388 nan 8.280 nan 0.000 0.450 313 L N 3.119 124.204 121.223 -0.230 0.000 2.410 313 L HA 0.317 4.657 4.340 0.000 0.000 0.273 313 L C 1.235 177.978 176.870 -0.211 0.000 1.152 313 L CA 0.374 54.994 54.840 -0.367 0.000 0.855 313 L CB 0.299 41.968 42.059 -0.651 0.000 1.129 313 L HN 1.074 nan 8.230 nan 0.000 0.463 314 G N 2.211 110.908 108.800 -0.172 0.000 2.175 314 G HA2 -0.245 3.715 3.960 0.000 0.000 0.265 314 G HA3 -0.245 3.715 3.960 0.000 0.000 0.265 314 G C 0.962 175.830 174.900 -0.054 0.000 0.979 314 G CA 0.454 45.490 45.100 -0.108 0.000 0.663 314 G HN 1.433 nan 8.290 nan 0.000 0.533 315 G N -1.203 107.587 108.800 -0.018 0.000 2.184 315 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 315 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 315 G C 0.343 175.238 174.900 -0.008 0.000 0.975 315 G CA 1.193 46.297 45.100 0.006 0.000 0.642 315 G HN 1.018 nan 8.290 nan 0.000 0.536 316 K N 0.781 121.184 120.400 0.005 0.000 2.234 316 K HA 0.327 4.647 4.320 0.000 0.000 0.282 316 K C -1.343 175.283 176.600 0.042 0.000 1.039 316 K CA -1.418 54.869 56.287 0.000 0.000 0.928 316 K CB 1.955 34.450 32.500 -0.007 0.000 1.039 316 K HN -0.008 nan 8.250 nan 0.000 0.470 317 P HA -0.169 nan 4.420 nan 0.000 0.225 317 P C 0.224 177.598 177.300 0.124 0.000 1.148 317 P CA 1.253 64.293 63.100 -0.101 0.000 0.779 317 P CB 0.169 31.782 31.700 -0.145 0.000 0.780 318 D N -1.152 119.327 120.400 0.131 0.000 2.342 318 D HA -0.026 4.614 4.640 0.000 0.000 0.221 318 D C 0.456 176.889 176.300 0.222 0.000 1.101 318 D CA 0.076 54.176 54.000 0.166 0.000 0.837 318 D CB -0.376 40.488 40.800 0.107 0.000 0.938 318 D HN 0.210 nan 8.370 nan 0.000 0.508 319 Q N 1.526 121.469 119.800 0.238 0.000 2.628 319 Q HA 0.250 4.590 4.340 0.000 0.000 0.397 319 Q C -2.459 173.575 176.000 0.057 0.000 0.916 319 Q CA -1.609 54.282 55.803 0.148 0.000 1.071 319 Q CB 1.707 30.367 28.738 -0.130 0.000 1.367 319 Q HN 0.271 nan 8.270 nan 0.000 0.404 320 P HA 0.254 nan 4.420 nan 0.000 0.274 320 P C -0.876 176.381 177.300 -0.072 0.000 1.231 320 P CA 0.035 62.928 63.100 -0.345 0.000 0.790 320 P CB 1.486 33.023 31.700 -0.271 0.000 0.951 321 A N 2.266 124.996 122.820 -0.150 0.000 2.515 321 A HA 0.557 4.877 4.320 0.000 0.000 0.298 321 A C -0.994 176.604 177.584 0.023 0.000 1.059 321 A CA -0.683 51.418 52.037 0.107 0.000 0.698 321 A CB 1.426 20.528 19.000 0.169 0.000 1.289 321 A HN 0.287 nan 8.150 nan 0.000 0.404 322 V N 2.337 122.308 119.914 0.097 0.000 2.481 322 V HA 0.436 4.557 4.120 0.000 0.000 0.286 322 V C -0.092 175.972 176.094 -0.050 0.000 1.042 322 V CA -0.278 62.026 62.300 0.008 0.000 0.928 322 V CB 1.418 33.275 31.823 0.055 0.000 0.986 322 V HN 0.738 nan 8.190 nan 0.000 0.462 323 I N 5.113 125.561 120.570 -0.204 0.000 2.362 323 I HA 0.507 4.677 4.170 0.000 0.000 0.289 323 I C -0.240 175.620 176.117 -0.427 0.000 0.994 323 I CA -0.536 60.511 61.300 -0.422 0.000 1.158 323 I CB 0.893 38.633 38.000 -0.433 0.000 1.315 323 I HN 0.636 nan 8.210 nan 0.000 0.451 324 K N 6.092 126.188 120.400 -0.507 0.000 2.339 324 K HA 0.450 4.771 4.320 0.000 0.000 0.264 324 K C -1.177 175.066 176.600 -0.596 0.000 0.986 324 K CA -0.403 55.482 56.287 -0.670 0.000 0.866 324 K CB 1.301 33.389 32.500 -0.686 0.000 1.103 324 K HN 0.590 nan 8.250 nan 0.000 0.441 325 T N 3.018 117.190 114.554 -0.637 0.000 2.767 325 T HA 0.298 4.648 4.350 0.000 0.000 0.284 325 T C -0.711 173.424 174.700 -0.942 0.000 0.973 325 T CA -0.396 61.246 62.100 -0.764 0.000 0.996 325 T CB 1.463 69.829 68.868 -0.837 0.000 0.927 325 T HN 0.504 nan 8.240 nan 0.000 0.456 326 T N 3.422 117.410 114.554 -0.944 0.000 2.863 326 T HA 0.618 4.968 4.350 0.000 0.000 0.285 326 T C -0.866 173.271 174.700 -0.938 0.000 1.009 326 T CA -0.552 61.032 62.100 -0.861 0.000 0.989 326 T CB 0.622 69.197 68.868 -0.489 0.000 1.004 326 T HN 0.300 nan 8.240 nan 0.000 0.455 327 F N 1.829 121.570 119.950 -0.348 0.000 2.436 327 F HA 0.409 4.936 4.527 0.000 0.000 0.340 327 F C 1.158 176.885 175.800 -0.122 0.000 1.113 327 F CA -1.437 56.364 58.000 -0.330 0.000 1.022 327 F CB 0.337 38.958 39.000 -0.631 0.000 1.128 327 F HN 0.685 nan 8.300 nan 0.000 0.466 328 N N 2.011 120.794 118.700 0.139 0.000 2.725 328 N HA -0.210 4.530 4.740 0.000 0.000 0.251 328 N C 0.248 175.801 175.510 0.071 0.000 1.031 328 N CA 0.177 53.314 53.050 0.144 0.000 0.720 328 N CB -0.381 38.238 38.487 0.220 0.000 0.930 328 N HN 0.590 nan 8.380 nan 0.000 0.543 329 Q N -0.501 119.303 119.800 0.007 0.000 2.189 329 Q HA 0.118 4.458 4.340 0.000 0.000 0.223 329 Q C -0.088 175.896 176.000 -0.026 0.000 0.828 329 Q CA 0.378 56.172 55.803 -0.015 0.000 0.967 329 Q CB 0.745 29.452 28.738 -0.051 0.000 1.139 329 Q HN 0.414 nan 8.270 nan 0.000 0.497 330 E N 1.859 122.046 120.200 -0.021 0.000 2.319 330 E HA 0.228 4.578 4.350 0.000 0.000 0.268 330 E C 0.178 176.770 176.600 -0.013 0.000 1.050 330 E CA -0.027 56.357 56.400 -0.027 0.000 0.878 330 E CB 1.235 30.914 29.700 -0.035 0.000 1.066 330 E HN 0.070 nan 8.360 nan 0.000 0.406 331 T N -2.845 111.698 114.554 -0.018 0.000 2.943 331 T HA 0.578 4.928 4.350 0.000 0.000 0.284 331 T C 0.764 175.455 174.700 -0.014 0.000 1.015 331 T CA -0.331 61.760 62.100 -0.015 0.000 1.042 331 T CB 1.426 70.284 68.868 -0.016 0.000 1.055 331 T HN 0.616 nan 8.240 nan 0.000 0.500 332 G N 0.302 109.095 108.800 -0.012 0.000 2.303 332 G HA2 0.048 4.008 3.960 0.000 0.000 0.260 332 G HA3 0.048 4.008 3.960 0.000 0.000 0.260 332 G C 0.191 175.089 174.900 -0.004 0.000 1.106 332 G CA -0.154 44.940 45.100 -0.010 0.000 0.900 332 G HN 2.173 nan 8.290 nan 0.000 0.495 333 C N -3.010 116.289 119.300 -0.002 0.000 3.197 333 C HA 0.721 5.181 4.460 0.000 0.000 0.343 333 C C 0.739 175.717 174.990 -0.020 0.000 1.291 333 C CA -0.096 58.933 59.018 0.018 0.000 1.191 333 C CB 1.442 29.208 27.740 0.043 0.000 1.444 333 C HN 0.548 nan 8.230 nan 0.000 0.468 334 E N -0.233 119.940 120.200 -0.045 0.000 2.190 334 E HA 0.293 4.643 4.350 0.000 0.000 0.191 334 E C -0.315 175.985 176.600 -0.501 0.000 0.978 334 E CA 1.205 57.425 56.400 -0.300 0.000 0.839 334 E CB 0.162 29.631 29.700 -0.385 0.000 0.787 334 E HN 0.679 nan 8.360 nan 0.000 0.473 335 Y N -1.189 119.223 120.300 0.187 0.000 2.562 335 Y HA 0.513 5.063 4.550 0.000 0.000 0.345 335 Y C -0.520 175.568 175.900 0.313 0.000 1.045 335 Y CA -0.936 57.295 58.100 0.219 0.000 1.028 335 Y CB 2.186 40.768 38.460 0.202 0.000 1.297 335 Y HN -0.072 nan 8.280 nan 0.000 0.463 336 S N 1.163 117.116 115.700 0.423 0.000 2.550 336 S HA 0.858 5.328 4.470 0.000 0.000 0.270 336 S C -1.712 173.003 174.600 0.191 0.000 1.145 336 S CA -0.747 57.631 58.200 0.297 0.000 0.852 336 S CB 1.520 64.779 63.200 0.098 0.000 1.119 336 S HN 0.578 nan 8.310 nan 0.000 0.465 337 I N 2.278 122.907 120.570 0.098 0.000 2.500 337 I HA 0.474 4.644 4.170 0.000 0.000 0.286 337 I C -0.497 175.360 176.117 -0.432 0.000 1.063 337 I CA -0.393 60.811 61.300 -0.160 0.000 1.062 337 I CB 2.400 40.377 38.000 -0.037 0.000 1.223 337 I HN 0.943 nan 8.210 nan 0.000 0.435 338 T N 2.510 116.695 114.554 -0.615 0.000 2.841 338 T HA 0.689 5.040 4.350 0.000 0.000 0.283 338 T C -0.889 173.357 174.700 -0.757 0.000 1.000 338 T CA -0.563 61.198 62.100 -0.565 0.000 0.977 338 T CB 1.288 69.968 68.868 -0.314 0.000 0.979 338 T HN 0.130 nan 8.240 nan 0.000 0.446 339 F N 2.410 122.233 119.950 -0.212 0.000 2.426 339 F HA 0.539 5.066 4.527 0.000 0.000 0.348 339 F C 0.389 175.952 175.800 -0.396 0.000 1.124 339 F CA -1.064 56.722 58.000 -0.357 0.000 1.008 339 F CB 1.622 40.474 39.000 -0.246 0.000 1.139 339 F HN 0.684 nan 8.300 nan 0.000 0.452 340 N N 2.849 121.316 118.700 -0.388 0.000 2.417 340 N HA 0.545 5.285 4.740 0.000 0.000 0.274 340 N C -1.677 173.504 175.510 -0.548 0.000 0.987 340 N CA -0.328 52.502 53.050 -0.367 0.000 0.912 340 N CB 0.717 39.030 38.487 -0.290 0.000 1.177 340 N HN 0.274 nan 8.380 nan 0.000 0.490 341 F N 1.813 121.472 119.950 -0.485 0.000 2.436 341 F HA 0.557 5.084 4.527 0.000 0.000 0.340 341 F C 0.528 176.186 175.800 -0.237 0.000 1.113 341 F CA -0.478 57.291 58.000 -0.384 0.000 1.022 341 F CB 1.750 40.343 39.000 -0.679 0.000 1.128 341 F HN 0.467 nan 8.300 nan 0.000 0.466 342 S N 1.960 117.789 115.700 0.214 0.000 2.596 342 S HA 0.824 5.295 4.470 0.000 0.000 0.270 342 S C -1.749 173.105 174.600 0.424 0.000 1.155 342 S CA -0.966 57.310 58.200 0.126 0.000 0.827 342 S CB 1.688 64.823 63.200 -0.108 0.000 1.130 342 S HN 0.763 nan 8.310 nan 0.000 0.467 343 W N 0.018 121.401 121.300 0.138 0.000 3.167 343 W HA 0.715 5.375 4.660 0.000 0.000 0.324 343 W C 0.252 176.794 176.519 0.039 0.000 1.230 343 W CA -0.345 57.078 57.345 0.130 0.000 1.184 343 W CB 0.959 30.598 29.460 0.299 0.000 1.414 343 W HN 0.770 nan 8.180 nan 0.000 0.551 344 S N -0.283 115.488 115.700 0.118 0.000 2.506 344 S HA 0.239 4.709 4.470 0.000 0.000 0.219 344 S C 0.446 175.024 174.600 -0.036 0.000 1.031 344 S CA -0.240 57.950 58.200 -0.015 0.000 0.911 344 S CB -0.100 63.087 63.200 -0.021 0.000 0.812 344 S HN 0.448 nan 8.310 nan 0.000 0.497 345 K N 1.737 122.078 120.400 -0.098 0.000 2.180 345 K HA 0.249 4.569 4.320 0.000 0.000 0.251 345 K C -0.574 175.853 176.600 -0.288 0.000 1.014 345 K CA 0.190 56.292 56.287 -0.307 0.000 0.913 345 K CB 0.198 32.305 32.500 -0.655 0.000 1.008 345 K HN 0.022 nan 8.250 nan 0.000 0.490 346 T N 2.780 117.207 114.554 -0.212 0.000 3.316 346 T HA 0.158 4.508 4.350 0.000 0.000 0.341 346 T C -0.719 173.964 174.700 -0.028 0.000 1.397 346 T CA -0.322 61.745 62.100 -0.055 0.000 1.085 346 T CB -0.532 68.332 68.868 -0.007 0.000 1.160 346 T HN 0.207 nan 8.240 nan 0.000 0.694 347 Y N 2.188 122.581 120.300 0.155 0.000 2.511 347 Y HA 0.215 4.765 4.550 0.000 0.000 0.332 347 Y C 0.984 176.916 175.900 0.054 0.000 1.177 347 Y CA -1.172 56.968 58.100 0.066 0.000 1.422 347 Y CB 0.407 38.859 38.460 -0.014 0.000 1.271 347 Y HN 0.478 nan 8.280 nan 0.000 0.550 348 E N 3.850 124.175 120.200 0.209 0.000 2.149 348 E HA 0.254 4.604 4.350 0.000 0.000 0.255 348 E C -0.857 175.775 176.600 0.054 0.000 0.888 348 E CA -0.489 55.976 56.400 0.109 0.000 0.742 348 E CB -0.093 29.654 29.700 0.078 0.000 1.164 348 E HN 0.641 nan 8.360 nan 0.000 0.422 349 N N 2.226 120.942 118.700 0.028 0.000 2.746 349 N HA -0.130 4.611 4.740 0.000 0.000 0.250 349 N C -1.397 174.067 175.510 -0.077 0.000 1.055 349 N CA 0.764 53.796 53.050 -0.030 0.000 0.699 349 N CB -1.235 37.234 38.487 -0.029 0.000 0.919 349 N HN 0.232 nan 8.380 nan 0.000 0.548 350 V N 0.380 120.228 119.914 -0.110 0.000 2.370 350 V HA 0.214 4.334 4.120 0.000 0.000 0.283 350 V C 0.790 176.744 176.094 -0.234 0.000 1.023 350 V CA -0.744 61.422 62.300 -0.222 0.000 0.857 350 V CB 2.013 33.587 31.823 -0.416 0.000 0.985 350 V HN 0.219 nan 8.190 nan 0.000 0.443 351 E N 3.389 123.457 120.200 -0.219 0.000 2.316 351 E HA 0.160 4.510 4.350 0.000 0.000 0.275 351 E C -0.876 175.634 176.600 -0.150 0.000 1.029 351 E CA -0.457 55.836 56.400 -0.178 0.000 0.871 351 E CB 0.627 30.241 29.700 -0.144 0.000 1.022 351 E HN 0.564 nan 8.360 nan 0.000 0.418 352 F N 4.876 124.730 119.950 -0.160 0.000 2.566 352 F HA 0.109 4.636 4.527 0.000 0.000 0.349 352 F C -0.439 175.306 175.800 -0.092 0.000 1.245 352 F CA -0.147 57.759 58.000 -0.156 0.000 1.169 352 F CB 0.108 39.035 39.000 -0.122 0.000 1.470 352 F HN 0.376 nan 8.300 nan 0.000 0.634 353 E N 2.040 122.152 120.200 -0.146 0.000 2.278 353 E HA 0.416 4.766 4.350 0.000 0.000 0.272 353 E C -0.783 175.721 176.600 -0.159 0.000 0.890 353 E CA -0.981 55.387 56.400 -0.052 0.000 0.770 353 E CB 1.264 30.957 29.700 -0.012 0.000 1.212 353 E HN 0.253 nan 8.360 nan 0.000 0.415 354 T N 0.082 114.584 114.554 -0.087 0.000 2.948 354 T HA 0.668 5.018 4.350 0.000 0.000 0.285 354 T C 0.574 175.286 174.700 0.021 0.000 1.019 354 T CA -0.215 61.842 62.100 -0.071 0.000 1.013 354 T CB 1.227 70.099 68.868 0.006 0.000 1.117 354 T HN 0.669 nan 8.240 nan 0.000 0.533 355 T N 0.188 114.778 114.554 0.060 0.000 2.698 355 T HA 0.463 4.814 4.350 0.000 0.000 0.295 355 T C 0.383 175.177 174.700 0.156 0.000 1.007 355 T CA -0.785 61.383 62.100 0.113 0.000 0.980 355 T CB 0.194 69.163 68.868 0.170 0.000 1.036 355 T HN 0.648 nan 8.240 nan 0.000 0.526 356 S N 0.277 116.082 115.700 0.174 0.000 2.646 356 S HA 0.661 5.131 4.470 0.000 0.000 0.276 356 S C -1.070 173.726 174.600 0.327 0.000 1.222 356 S CA -0.641 57.689 58.200 0.217 0.000 1.014 356 S CB 0.506 63.802 63.200 0.161 0.000 0.991 356 S HN 0.628 nan 8.310 nan 0.000 0.533 357 F N 1.205 121.259 119.950 0.173 0.000 2.556 357 F HA 0.549 5.076 4.527 0.000 0.000 0.314 357 F C -0.493 175.466 175.800 0.264 0.000 1.106 357 F CA -0.497 57.630 58.000 0.212 0.000 0.911 357 F CB 1.550 40.682 39.000 0.220 0.000 1.190 357 F HN 0.433 nan 8.300 nan 0.000 0.448 358 T N 6.964 121.282 114.554 -0.393 0.000 2.855 358 T HA 0.738 5.088 4.350 0.000 0.000 0.281 358 T C -1.128 173.167 174.700 -0.674 0.000 1.007 358 T CA -0.139 61.716 62.100 -0.409 0.000 1.009 358 T CB 1.056 69.825 68.868 -0.166 0.000 0.983 358 T HN 0.494 nan 8.240 nan 0.000 0.455 359 F N -0.484 119.179 119.950 -0.478 0.000 2.923 359 F HA 0.871 5.398 4.527 0.000 0.000 0.323 359 F C -0.592 175.192 175.800 -0.027 0.000 1.189 359 F CA -1.313 56.542 58.000 -0.242 0.000 0.930 359 F CB 0.967 39.888 39.000 -0.132 0.000 1.414 359 F HN 0.576 nan 8.300 nan 0.000 0.496 360 S N -0.249 115.561 115.700 0.183 0.000 2.607 360 S HA 0.863 5.333 4.470 0.000 0.000 0.273 360 S C -1.813 172.935 174.600 0.246 0.000 1.148 360 S CA -0.565 57.634 58.200 -0.002 0.000 0.833 360 S CB 2.112 65.262 63.200 -0.083 0.000 1.130 360 S HN 1.672 nan 8.310 nan 0.000 0.470 361 Y N -1.125 119.183 120.300 0.014 0.000 2.597 361 Y HA 0.747 5.298 4.550 0.000 0.000 0.340 361 Y C -1.082 174.810 175.900 -0.013 0.000 1.097 361 Y CA -1.646 56.429 58.100 -0.041 0.000 1.037 361 Y CB 0.533 38.637 38.460 -0.594 0.000 1.305 361 Y HN 0.701 nan 8.280 nan 0.000 0.463 362 I N 3.104 123.857 120.570 0.305 0.000 2.556 362 I HA 0.409 4.580 4.170 0.000 0.000 0.284 362 I C 0.573 176.777 176.117 0.144 0.000 1.114 362 I CA -0.128 61.231 61.300 0.099 0.000 1.418 362 I CB 0.751 38.731 38.000 -0.033 0.000 1.394 362 I HN 0.824 nan 8.210 nan 0.000 0.552 363 A N 4.948 127.756 122.820 -0.020 0.000 2.322 363 A HA 0.214 4.534 4.320 0.000 0.000 0.269 363 A C 0.891 178.459 177.584 -0.027 0.000 1.094 363 A CA -0.449 51.571 52.037 -0.028 0.000 0.807 363 A CB 1.007 19.910 19.000 -0.163 0.000 1.047 363 A HN 0.775 nan 8.150 nan 0.000 0.487 364 Q N 0.667 120.454 119.800 -0.022 0.000 2.050 364 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 364 Q C 0.537 176.527 176.000 -0.016 0.000 0.980 364 Q CA 2.440 58.240 55.803 -0.004 0.000 0.840 364 Q CB -0.079 28.642 28.738 -0.029 0.000 0.898 364 Q HN 0.884 nan 8.270 nan 0.000 0.424 365 E N 0.000 120.172 120.200 -0.047 0.000 2.725 365 E HA 0.000 4.350 4.350 0.000 0.000 0.291 365 E CA 0.000 56.374 56.400 -0.044 0.000 0.976 365 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 365 E HN 0.000 nan 8.360 nan 0.000 0.440