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 3nv4_1_A DATA FIRST_RESID 188 DATA SEQUENCE HPAYPMPFIT TILGGLYPSK SILLSGTVLP SAQRFHINLC SGNHIAFHLN DATA SEQUENCE PRFDENAVVR NTQIDNSWGS EERSLPRKMP FVRGQSFSVW ILCEAHCLKV DATA SEQUENCE AVDGQHLFEY YHRLRNLPTI NRLEVGGDIQ LTHVQT 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 188 H HA 0.000 nan 4.556 nan 0.000 0.296 188 H C 0.000 175.330 175.328 0.004 0.000 0.993 188 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 188 H CB 0.000 29.762 29.762 0.000 0.000 1.292 189 P HA 0.724 nan 4.420 nan 0.000 0.337 189 P C -0.545 176.834 177.300 0.132 0.000 1.340 189 P CA -0.545 62.607 63.100 0.087 0.000 0.764 189 P CB 0.392 32.112 31.700 0.034 0.000 1.718 190 A N -1.779 121.095 122.820 0.090 0.000 2.380 190 A HA 0.564 4.885 4.320 0.001 0.000 0.315 190 A C -0.811 176.849 177.584 0.127 0.000 1.101 190 A CA -0.789 51.320 52.037 0.120 0.000 0.771 190 A CB 0.484 19.526 19.000 0.070 0.000 1.287 190 A HN 0.493 nan 8.150 nan 0.000 0.436 191 Y N 1.503 121.729 120.300 -0.122 0.000 2.330 191 Y HA 0.320 4.871 4.550 0.000 0.000 0.341 191 Y C -1.302 174.554 175.900 -0.073 0.000 1.278 191 Y CA -1.287 56.700 58.100 -0.189 0.000 1.453 191 Y CB 0.618 38.825 38.460 -0.420 0.000 1.342 191 Y HN 0.503 nan 8.280 nan 0.000 0.590 192 P HA 0.131 nan 4.420 nan 0.000 0.274 192 P C -0.986 176.435 177.300 0.201 0.000 1.231 192 P CA -0.014 63.173 63.100 0.144 0.000 0.790 192 P CB 0.975 32.766 31.700 0.151 0.000 0.951 193 M N 2.433 122.119 119.600 0.143 0.000 2.263 193 M HA 0.340 4.820 4.480 0.001 0.000 0.295 193 M C -2.104 174.263 176.300 0.111 0.000 1.028 193 M CA -1.983 53.397 55.300 0.134 0.000 0.921 193 M CB 1.435 34.085 32.600 0.084 0.000 1.601 193 M HN 0.330 nan 8.290 nan 0.000 0.440 194 P HA 0.357 nan 4.420 nan 0.000 0.272 194 P C -1.433 175.995 177.300 0.213 0.000 1.230 194 P CA -0.241 62.941 63.100 0.136 0.000 0.788 194 P CB 0.853 32.620 31.700 0.112 0.000 0.949 195 F N 1.813 121.803 119.950 0.066 0.000 2.426 195 F HA 0.493 5.020 4.527 0.001 0.000 0.348 195 F C -0.998 174.855 175.800 0.087 0.000 1.124 195 F CA -1.321 56.737 58.000 0.098 0.000 1.008 195 F CB 0.654 39.742 39.000 0.147 0.000 1.139 195 F HN 0.050 nan 8.300 nan 0.000 0.452 196 I N 4.750 124.946 120.570 -0.624 0.000 2.498 196 I HA 0.553 4.723 4.170 0.001 0.000 0.290 196 I C -0.278 175.399 176.117 -0.732 0.000 1.032 196 I CA -0.336 60.649 61.300 -0.524 0.000 1.073 196 I CB 2.138 40.016 38.000 -0.203 0.000 1.251 196 I HN 0.610 nan 8.210 nan 0.000 0.426 197 T N 3.355 117.582 114.554 -0.545 0.000 2.932 197 T HA 0.499 4.850 4.350 0.001 0.000 0.318 197 T C -0.605 174.017 174.700 -0.130 0.000 1.265 197 T CA -0.376 61.523 62.100 -0.336 0.000 1.036 197 T CB 1.056 69.740 68.868 -0.306 0.000 1.209 197 T HN 0.569 nan 8.240 nan 0.000 0.484 198 T N 3.887 118.404 114.554 -0.061 0.000 2.913 198 T HA 0.470 4.820 4.350 0.001 0.000 0.297 198 T C 0.271 174.979 174.700 0.012 0.000 1.029 198 T CA -0.243 61.846 62.100 -0.018 0.000 1.104 198 T CB 0.171 69.035 68.868 -0.006 0.000 0.964 198 T HN 0.476 nan 8.240 nan 0.000 0.532 199 I N 3.226 123.811 120.570 0.025 0.000 2.442 199 I HA 0.238 4.408 4.170 0.001 0.000 0.279 199 I C 0.005 176.152 176.117 0.050 0.000 1.081 199 I CA -0.471 60.854 61.300 0.042 0.000 1.197 199 I CB 0.346 38.370 38.000 0.040 0.000 1.394 199 I HN 0.383 nan 8.210 nan 0.000 0.488 200 L N 5.553 126.808 121.223 0.052 0.000 2.601 200 L HA 0.039 4.379 4.340 0.001 0.000 0.277 200 L C 1.475 178.395 176.870 0.082 0.000 1.219 200 L CA 1.019 55.893 54.840 0.056 0.000 0.915 200 L CB 0.138 42.226 42.059 0.049 0.000 1.160 200 L HN 0.941 nan 8.230 nan 0.000 0.494 201 G N 1.699 110.547 108.800 0.079 0.000 2.241 201 G HA2 -0.124 3.836 3.960 0.001 0.000 0.244 201 G HA3 -0.124 3.836 3.960 0.001 0.000 0.244 201 G C 0.704 175.691 174.900 0.145 0.000 0.998 201 G CA -0.105 45.063 45.100 0.113 0.000 0.621 201 G HN 1.497 nan 8.290 nan 0.000 0.519 202 G N -0.499 108.365 108.800 0.107 0.000 2.598 202 G HA2 -0.033 3.927 3.960 0.001 0.000 0.244 202 G HA3 -0.033 3.927 3.960 0.001 0.000 0.244 202 G C 0.102 175.040 174.900 0.063 0.000 1.302 202 G CA 0.074 45.222 45.100 0.080 0.000 0.903 202 G HN 1.305 nan 8.290 nan 0.000 0.575 203 L N 0.244 121.475 121.223 0.012 0.000 2.387 203 L HA 0.856 5.196 4.340 0.001 0.000 0.266 203 L C 0.315 177.171 176.870 -0.022 0.000 1.059 203 L CA -0.751 54.015 54.840 -0.124 0.000 0.801 203 L CB 1.508 43.510 42.059 -0.095 0.000 1.223 203 L HN 1.063 nan 8.230 nan 0.000 0.456 204 Y N -1.033 119.264 120.300 -0.005 0.000 2.717 204 Y HA 0.407 4.957 4.550 0.000 0.000 0.345 204 Y C -3.070 172.831 175.900 0.001 0.000 1.187 204 Y CA -2.834 55.258 58.100 -0.013 0.000 1.128 204 Y CB -0.079 38.375 38.460 -0.010 0.000 1.360 204 Y HN 0.266 nan 8.280 nan 0.000 0.467 205 P HA 0.103 nan 4.420 nan 0.000 0.262 205 P C 0.529 177.936 177.300 0.178 0.000 1.182 205 P CA 2.542 65.717 63.100 0.125 0.000 0.761 205 P CB 0.945 32.698 31.700 0.087 0.000 0.795 206 S N 0.522 116.258 115.700 0.060 0.000 2.488 206 S HA -0.219 4.251 4.470 0.001 0.000 0.258 206 S C 0.369 174.956 174.600 -0.021 0.000 1.281 206 S CA 0.774 59.005 58.200 0.053 0.000 1.334 206 S CB -1.999 61.275 63.200 0.123 0.000 1.647 206 S HN 0.580 nan 8.310 nan 0.000 0.635 207 K N 2.551 122.813 120.400 -0.231 0.000 2.412 207 K HA 0.676 4.996 4.320 0.001 0.000 0.281 207 K C -0.371 176.112 176.600 -0.196 0.000 1.027 207 K CA 0.514 56.539 56.287 -0.437 0.000 0.989 207 K CB 0.957 32.883 32.500 -0.957 0.000 0.935 207 K HN 0.376 nan 8.250 nan 0.000 0.475 208 S N 4.055 119.680 115.700 -0.124 0.000 2.513 208 S HA 0.638 5.108 4.470 0.001 0.000 0.299 208 S C -0.723 173.859 174.600 -0.030 0.000 1.087 208 S CA -0.776 57.385 58.200 -0.065 0.000 1.012 208 S CB 0.683 63.838 63.200 -0.075 0.000 1.044 208 S HN 0.546 nan 8.310 nan 0.000 0.485 209 I N 3.494 124.076 120.570 0.021 0.000 2.478 209 I HA 0.424 4.595 4.170 0.001 0.000 0.287 209 I C -1.185 175.005 176.117 0.122 0.000 1.042 209 I CA -0.513 60.826 61.300 0.064 0.000 1.067 209 I CB 1.449 39.502 38.000 0.088 0.000 1.233 209 I HN 0.309 nan 8.210 nan 0.000 0.431 210 L N 6.817 128.112 121.223 0.120 0.000 2.342 210 L HA 0.732 5.073 4.340 0.001 0.000 0.271 210 L C -1.140 175.835 176.870 0.174 0.000 1.008 210 L CA -0.918 54.050 54.840 0.214 0.000 0.818 210 L CB 1.963 44.123 42.059 0.168 0.000 1.296 210 L HN 0.362 nan 8.230 nan 0.000 0.427 211 L N 1.516 122.877 121.223 0.230 0.000 2.445 211 L HA 0.686 5.027 4.340 0.001 0.000 0.262 211 L C -0.431 176.486 176.870 0.079 0.000 0.974 211 L CA -0.166 54.743 54.840 0.115 0.000 0.822 211 L CB 2.357 44.516 42.059 0.166 0.000 1.339 211 L HN 0.705 nan 8.230 nan 0.000 0.409 212 S N -0.142 115.483 115.700 -0.125 0.000 2.569 212 S HA 1.042 5.512 4.470 0.001 0.000 0.280 212 S C -0.435 173.802 174.600 -0.606 0.000 1.111 212 S CA -0.157 57.828 58.200 -0.358 0.000 0.887 212 S CB 2.423 65.506 63.200 -0.196 0.000 1.095 212 S HN 1.189 nan 8.310 nan 0.000 0.476 213 G N 0.275 108.463 108.800 -1.019 0.000 2.341 213 G HA2 0.551 4.512 3.960 0.001 0.000 0.299 213 G HA3 0.551 4.512 3.960 0.001 0.000 0.299 213 G C -1.638 172.820 174.900 -0.737 0.000 1.274 213 G CA -0.528 44.109 45.100 -0.771 0.000 0.853 213 G HN 0.923 nan 8.290 nan 0.000 0.493 214 T N 0.163 114.553 114.554 -0.273 0.000 2.881 214 T HA 0.552 4.903 4.350 0.001 0.000 0.290 214 T C -0.244 174.504 174.700 0.081 0.000 1.000 214 T CA -0.361 61.717 62.100 -0.037 0.000 0.978 214 T CB 1.876 70.716 68.868 -0.046 0.000 0.997 214 T HN 0.622 nan 8.240 nan 0.000 0.443 215 V N 4.478 124.487 119.914 0.158 0.000 2.555 215 V HA 0.213 4.334 4.120 0.001 0.000 0.286 215 V C 0.685 176.717 176.094 -0.103 0.000 1.044 215 V CA -0.578 61.707 62.300 -0.025 0.000 1.026 215 V CB 0.295 32.070 31.823 -0.080 0.000 0.981 215 V HN 0.710 nan 8.190 nan 0.000 0.480 216 L N 6.936 128.080 121.223 -0.133 0.000 2.483 216 L HA 0.107 4.447 4.340 0.001 0.000 0.276 216 L C -1.047 175.735 176.870 -0.145 0.000 1.213 216 L CA -1.135 53.640 54.840 -0.107 0.000 0.843 216 L CB 0.135 42.148 42.059 -0.077 0.000 1.107 216 L HN 0.458 nan 8.230 nan 0.000 0.487 217 P HA -0.171 nan 4.420 nan 0.000 0.218 217 P C 0.439 177.677 177.300 -0.103 0.000 1.154 217 P CA 1.374 64.422 63.100 -0.087 0.000 0.872 217 P CB 0.242 31.912 31.700 -0.051 0.000 0.790 218 S N -2.008 113.636 115.700 -0.094 0.000 2.751 218 S HA 0.476 4.947 4.470 0.001 0.000 0.247 218 S C 0.308 174.861 174.600 -0.079 0.000 1.103 218 S CA -0.496 57.659 58.200 -0.075 0.000 1.090 218 S CB -0.001 63.179 63.200 -0.033 0.000 0.928 218 S HN 0.155 nan 8.310 nan 0.000 0.502 219 A N 1.320 124.039 122.820 -0.169 0.000 2.531 219 A HA 0.226 4.546 4.320 0.001 0.000 0.236 219 A C 1.209 178.813 177.584 0.035 0.000 1.062 219 A CA 0.218 52.179 52.037 -0.126 0.000 0.760 219 A CB 0.315 19.111 19.000 -0.339 0.000 0.995 219 A HN 0.331 nan 8.150 nan 0.000 0.501 220 Q N 0.542 120.441 119.800 0.165 0.000 2.387 220 Q HA 0.118 4.458 4.340 0.001 0.000 0.208 220 Q C 0.573 176.766 176.000 0.323 0.000 0.935 220 Q CA 1.373 57.304 55.803 0.215 0.000 0.891 220 Q CB 0.257 29.063 28.738 0.114 0.000 1.007 220 Q HN 0.945 nan 8.270 nan 0.000 0.548 221 R N -1.169 119.510 120.500 0.299 0.000 2.712 221 R HA 0.570 4.911 4.340 0.001 0.000 0.272 221 R C -1.325 175.149 176.300 0.290 0.000 1.032 221 R CA -0.794 55.430 56.100 0.206 0.000 0.874 221 R CB 0.864 31.183 30.300 0.032 0.000 1.256 221 R HN -0.050 nan 8.270 nan 0.000 0.468 222 F N -0.826 119.121 119.950 -0.006 0.000 2.713 222 F HA 0.681 5.208 4.527 0.000 0.000 0.311 222 F C -1.630 174.103 175.800 -0.112 0.000 1.141 222 F CA -0.862 57.105 58.000 -0.054 0.000 0.939 222 F CB 1.885 40.834 39.000 -0.086 0.000 1.325 222 F HN 0.830 nan 8.300 nan 0.000 0.453 223 H N 0.833 119.900 119.070 -0.004 0.000 3.016 223 H HA 0.726 5.282 4.556 0.001 0.000 0.362 223 H C -1.994 173.332 175.328 -0.003 0.000 1.233 223 H CA -1.281 54.618 56.048 -0.249 0.000 1.124 223 H CB 2.237 31.893 29.762 -0.176 0.000 1.850 223 H HN 0.856 nan 8.280 nan 0.000 0.549 224 I N 2.515 123.063 120.570 -0.035 0.000 2.478 224 I HA 0.212 4.382 4.170 0.001 0.000 0.287 224 I C -1.001 175.159 176.117 0.071 0.000 1.042 224 I CA -0.662 60.674 61.300 0.060 0.000 1.067 224 I CB 1.690 39.741 38.000 0.085 0.000 1.233 224 I HN 0.407 nan 8.210 nan 0.000 0.431 225 N N 7.209 126.025 118.700 0.192 0.000 2.314 225 N HA 0.619 5.359 4.740 0.001 0.000 0.304 225 N C -1.077 174.539 175.510 0.176 0.000 1.073 225 N CA -0.519 52.646 53.050 0.191 0.000 0.822 225 N CB 2.691 41.333 38.487 0.258 0.000 1.280 225 N HN 0.428 nan 8.380 nan 0.000 0.489 226 L N 1.589 122.934 121.223 0.204 0.000 2.294 226 L HA 0.519 4.859 4.340 0.001 0.000 0.283 226 L C -0.560 176.408 176.870 0.162 0.000 1.015 226 L CA -0.706 54.253 54.840 0.199 0.000 0.831 226 L CB 0.990 43.214 42.059 0.274 0.000 1.217 226 L HN 0.380 nan 8.230 nan 0.000 0.420 227 C N 1.211 120.577 119.300 0.109 0.000 2.399 227 C HA 0.665 5.126 4.460 0.001 0.000 0.348 227 C C 0.630 175.657 174.990 0.063 0.000 1.183 227 C CA -0.671 58.395 59.018 0.079 0.000 2.023 227 C CB 1.692 29.457 27.740 0.043 0.000 2.361 227 C HN 0.777 nan 8.230 nan 0.000 0.521 228 S N 0.581 116.315 115.700 0.057 0.000 2.789 228 S HA 0.572 5.042 4.470 0.001 0.000 0.286 228 S C 0.367 174.946 174.600 -0.036 0.000 1.153 228 S CA 0.819 59.044 58.200 0.042 0.000 1.084 228 S CB 0.032 63.291 63.200 0.098 0.000 1.036 228 S HN 1.921 nan 8.310 nan 0.000 0.484 229 G N 5.296 114.056 108.800 -0.068 0.000 2.629 229 G HA2 -0.374 3.586 3.960 0.001 0.000 0.313 229 G HA3 -0.374 3.586 3.960 0.001 0.000 0.313 229 G C 0.596 175.375 174.900 -0.202 0.000 1.217 229 G CA 0.798 45.812 45.100 -0.142 0.000 0.994 229 G HN 0.789 nan 8.290 nan 0.000 0.549 230 N N 1.203 119.672 118.700 -0.385 0.000 2.268 230 N HA 0.163 4.903 4.740 0.001 0.000 0.204 230 N C 0.268 175.590 175.510 -0.313 0.000 1.124 230 N CA 0.425 53.276 53.050 -0.332 0.000 0.838 230 N CB 0.001 38.307 38.487 -0.302 0.000 0.994 230 N HN 0.598 nan 8.380 nan 0.000 0.489 231 H N -0.428 118.600 119.070 -0.069 0.000 2.616 231 H HA 0.380 4.937 4.556 0.001 0.000 0.353 231 H C -0.194 175.088 175.328 -0.077 0.000 1.170 231 H CA -0.688 55.303 56.048 -0.095 0.000 1.212 231 H CB 1.317 31.044 29.762 -0.059 0.000 1.653 231 H HN -0.075 nan 8.280 nan 0.000 0.537 232 I N 1.614 122.195 120.570 0.019 0.000 2.359 232 I HA 0.188 4.359 4.170 0.001 0.000 0.284 232 I C 1.161 177.343 176.117 0.109 0.000 1.018 232 I CA -0.465 60.849 61.300 0.024 0.000 1.173 232 I CB 1.496 39.445 38.000 -0.085 0.000 1.326 232 I HN 0.671 nan 8.210 nan 0.000 0.462 233 A N 6.622 129.548 122.820 0.176 0.000 1.898 233 A HA -0.057 4.264 4.320 0.001 0.000 0.216 233 A C 0.533 178.341 177.584 0.373 0.000 1.181 233 A CA 1.457 53.642 52.037 0.246 0.000 0.620 233 A CB 0.102 19.237 19.000 0.226 0.000 0.819 233 A HN 0.578 nan 8.150 nan 0.000 0.442 234 F N -0.809 119.217 119.950 0.127 0.000 2.573 234 F HA 0.553 5.081 4.527 0.001 0.000 0.316 234 F C -1.132 174.729 175.800 0.100 0.000 1.148 234 F CA -1.467 56.543 58.000 0.017 0.000 0.940 234 F CB 1.317 40.294 39.000 -0.038 0.000 1.214 234 F HN 0.186 nan 8.300 nan 0.000 0.448 235 H N 6.667 125.397 119.070 -0.566 0.000 2.638 235 H HA 0.582 5.138 4.556 0.001 0.000 0.317 235 H C -1.919 172.888 175.328 -0.869 0.000 1.006 235 H CA -0.747 55.027 56.048 -0.458 0.000 1.222 235 H CB 1.330 31.108 29.762 0.027 0.000 1.419 235 H HN 0.661 nan 8.280 nan 0.000 0.489 236 L N 5.618 126.186 121.223 -1.092 0.000 2.262 236 L HA 0.395 4.735 4.340 0.001 0.000 0.288 236 L C -0.888 175.472 176.870 -0.850 0.000 1.035 236 L CA -0.025 54.280 54.840 -0.893 0.000 0.820 236 L CB 0.512 42.246 42.059 -0.541 0.000 1.204 236 L HN 0.867 nan 8.230 nan 0.000 0.424 237 N N 6.297 124.480 118.700 -0.861 0.000 2.746 237 N HA 0.430 5.171 4.740 0.001 0.000 0.250 237 N C -2.767 172.304 175.510 -0.731 0.000 1.146 237 N CA -1.518 51.032 53.050 -0.834 0.000 0.828 237 N CB 1.513 39.484 38.487 -0.860 0.000 1.158 237 N HN 0.358 nan 8.380 nan 0.000 0.519 238 P HA 0.181 nan 4.420 nan 0.000 0.276 238 P C -1.085 175.722 177.300 -0.822 0.000 1.235 238 P CA 0.059 62.595 63.100 -0.940 0.000 0.772 238 P CB 0.684 31.519 31.700 -1.442 0.000 0.871 239 R N 2.895 122.985 120.500 -0.684 0.000 2.451 239 R HA 0.358 4.699 4.340 0.001 0.000 0.307 239 R C 0.078 176.065 176.300 -0.522 0.000 0.965 239 R CA -0.430 55.377 56.100 -0.489 0.000 0.865 239 R CB 0.834 30.964 30.300 -0.284 0.000 1.174 239 R HN 0.413 nan 8.270 nan 0.000 0.455 240 F N 1.074 121.000 119.950 -0.040 0.000 2.416 240 F HA -0.100 4.428 4.527 0.000 0.000 0.296 240 F C 2.184 177.978 175.800 -0.011 0.000 1.099 240 F CA 0.659 58.656 58.000 -0.006 0.000 1.427 240 F CB 0.096 39.108 39.000 0.019 0.000 1.079 240 F HN 0.555 nan 8.300 nan 0.000 0.536 241 D N 0.392 120.856 120.400 0.106 0.000 2.224 241 D HA -0.154 4.487 4.640 0.001 0.000 0.205 241 D C 1.163 177.467 176.300 0.005 0.000 0.965 241 D CA 1.230 55.264 54.000 0.057 0.000 0.852 241 D CB -0.522 40.302 40.800 0.040 0.000 0.947 241 D HN 0.396 nan 8.370 nan 0.000 0.494 242 E N -0.541 119.634 120.200 -0.041 0.000 2.489 242 E HA 0.017 4.367 4.350 0.001 0.000 0.204 242 E C -0.238 176.320 176.600 -0.071 0.000 1.006 242 E CA -0.217 56.147 56.400 -0.061 0.000 0.936 242 E CB -0.059 29.587 29.700 -0.090 0.000 1.002 242 E HN 0.099 nan 8.360 nan 0.000 0.488 243 N N 0.887 119.538 118.700 -0.081 0.000 2.708 243 N HA -0.218 4.522 4.740 0.001 0.000 0.255 243 N C -1.411 174.030 175.510 -0.116 0.000 1.046 243 N CA 0.803 53.804 53.050 -0.081 0.000 0.715 243 N CB -0.933 37.540 38.487 -0.022 0.000 0.895 243 N HN 0.299 nan 8.380 nan 0.000 0.545 244 A N -0.712 121.996 122.820 -0.187 0.000 2.602 244 A HA 0.773 5.093 4.320 0.001 0.000 0.290 244 A C -1.007 176.430 177.584 -0.245 0.000 1.114 244 A CA -0.302 51.628 52.037 -0.178 0.000 0.683 244 A CB 1.819 20.725 19.000 -0.158 0.000 1.281 244 A HN 0.475 nan 8.150 nan 0.000 0.416 245 V N 1.367 121.153 119.914 -0.213 0.000 2.325 245 V HA 0.405 4.526 4.120 0.001 0.000 0.280 245 V C -0.476 175.436 176.094 -0.304 0.000 1.016 245 V CA -0.476 61.670 62.300 -0.257 0.000 0.818 245 V CB 1.054 32.806 31.823 -0.119 0.000 1.019 245 V HN 0.660 nan 8.190 nan 0.000 0.434 246 V N 5.975 125.679 119.914 -0.350 0.000 2.509 246 V HA 0.572 4.693 4.120 0.001 0.000 0.284 246 V C 0.098 175.966 176.094 -0.377 0.000 1.047 246 V CA -0.595 61.512 62.300 -0.322 0.000 0.952 246 V CB 1.697 33.338 31.823 -0.304 0.000 0.988 246 V HN 0.835 nan 8.190 nan 0.000 0.469 247 R N 3.443 123.784 120.500 -0.264 0.000 2.621 247 R HA 0.675 5.016 4.340 0.001 0.000 0.292 247 R C -0.512 175.815 176.300 0.045 0.000 0.969 247 R CA -0.494 55.468 56.100 -0.229 0.000 0.887 247 R CB 1.554 31.769 30.300 -0.141 0.000 1.180 247 R HN 0.756 nan 8.270 nan 0.000 0.450 248 N N -0.527 118.230 118.700 0.096 0.000 3.179 248 N HA 0.481 5.222 4.740 0.001 0.000 0.250 248 N C -1.624 174.185 175.510 0.498 0.000 1.507 248 N CA -0.466 52.807 53.050 0.372 0.000 0.883 248 N CB 2.273 40.928 38.487 0.281 0.000 1.435 248 N HN 0.457 nan 8.380 nan 0.000 0.532 249 T N 0.705 115.582 114.554 0.539 0.000 2.893 249 T HA 0.439 4.790 4.350 0.001 0.000 0.293 249 T C -1.227 173.557 174.700 0.139 0.000 1.027 249 T CA -0.483 61.833 62.100 0.360 0.000 0.988 249 T CB 1.704 70.777 68.868 0.341 0.000 1.043 249 T HN 0.374 nan 8.240 nan 0.000 0.461 250 Q N 2.753 122.420 119.800 -0.222 0.000 2.321 250 Q HA 0.588 4.929 4.340 0.001 0.000 0.270 250 Q C -1.499 174.310 176.000 -0.317 0.000 1.032 250 Q CA -0.665 54.786 55.803 -0.586 0.000 0.784 250 Q CB 1.152 28.968 28.738 -1.537 0.000 1.264 250 Q HN 0.641 nan 8.270 nan 0.000 0.448 251 I N 5.237 125.646 120.570 -0.268 0.000 2.330 251 I HA 0.212 4.382 4.170 0.001 0.000 0.286 251 I C -0.095 175.968 176.117 -0.090 0.000 1.025 251 I CA -0.335 60.806 61.300 -0.266 0.000 1.197 251 I CB 0.865 38.662 38.000 -0.339 0.000 1.358 251 I HN 0.852 nan 8.210 nan 0.000 0.467 252 D N 4.152 124.661 120.400 0.181 0.000 4.089 252 D HA -0.311 4.329 4.640 0.001 0.000 0.141 252 D C 0.634 176.853 176.300 -0.135 0.000 0.858 252 D CA 2.083 56.106 54.000 0.039 0.000 1.094 252 D CB -0.475 40.343 40.800 0.030 0.000 0.550 252 D HN 0.869 nan 8.370 nan 0.000 0.562 253 N N -0.462 118.154 118.700 -0.141 0.000 2.238 253 N HA 0.238 4.978 4.740 0.001 0.000 0.222 253 N C -0.829 174.545 175.510 -0.226 0.000 1.133 253 N CA -0.282 52.647 53.050 -0.202 0.000 0.854 253 N CB 0.659 39.085 38.487 -0.102 0.000 1.041 253 N HN -0.014 nan 8.380 nan 0.000 0.510 254 S N 1.045 116.608 115.700 -0.229 0.000 2.420 254 S HA 0.207 4.677 4.470 0.001 0.000 0.313 254 S C -0.942 173.551 174.600 -0.179 0.000 1.079 254 S CA -0.753 57.361 58.200 -0.144 0.000 1.104 254 S CB 0.156 63.312 63.200 -0.074 0.000 0.969 254 S HN 0.289 nan 8.310 nan 0.000 0.471 255 W N 2.305 123.585 121.300 -0.033 0.000 2.238 255 W HA 0.500 5.161 4.660 0.000 0.000 0.321 255 W C 1.125 177.639 176.519 -0.009 0.000 1.293 255 W CA -0.319 57.007 57.345 -0.032 0.000 1.204 255 W CB 0.555 29.984 29.460 -0.052 0.000 1.167 255 W HN 0.790 nan 8.180 nan 0.000 0.553 256 G N 0.716 109.697 108.800 0.300 0.000 2.504 256 G HA2 0.225 4.186 3.960 0.001 0.000 0.257 256 G HA3 0.225 4.186 3.960 0.001 0.000 0.257 256 G C -0.524 174.479 174.900 0.171 0.000 1.451 256 G CA -0.679 44.532 45.100 0.186 0.000 1.059 256 G HN 0.403 nan 8.290 nan 0.000 0.550 257 S N -0.312 115.459 115.700 0.118 0.000 2.499 257 S HA 0.228 4.699 4.470 0.001 0.000 0.275 257 S C 0.269 174.923 174.600 0.091 0.000 1.257 257 S CA -0.373 57.874 58.200 0.079 0.000 1.050 257 S CB 0.039 63.267 63.200 0.046 0.000 0.937 257 S HN 0.411 nan 8.310 nan 0.000 0.490 258 E N 3.210 123.439 120.200 0.048 0.000 2.383 258 E HA 0.144 4.494 4.350 0.001 0.000 0.264 258 E C -0.316 176.297 176.600 0.022 0.000 1.050 258 E CA 0.077 56.493 56.400 0.026 0.000 0.896 258 E CB 0.584 30.251 29.700 -0.055 0.000 0.982 258 E HN 0.625 nan 8.360 nan 0.000 0.424 259 E N 1.581 121.798 120.200 0.030 0.000 2.165 259 E HA 0.245 4.595 4.350 0.001 0.000 0.266 259 E C -0.025 176.518 176.600 -0.095 0.000 0.889 259 E CA -0.304 56.095 56.400 -0.002 0.000 0.756 259 E CB 1.458 31.200 29.700 0.070 0.000 1.131 259 E HN 0.330 nan 8.360 nan 0.000 0.411 260 R N 0.794 121.234 120.500 -0.100 0.000 2.487 260 R HA 0.093 4.433 4.340 0.001 0.000 0.272 260 R C 0.477 176.708 176.300 -0.116 0.000 0.928 260 R CA -0.049 55.970 56.100 -0.134 0.000 1.077 260 R CB 0.731 30.965 30.300 -0.110 0.000 1.265 260 R HN 0.475 nan 8.270 nan 0.000 0.537 261 S N 1.117 116.769 115.700 -0.080 0.000 2.558 261 S HA 0.119 4.589 4.470 0.001 0.000 0.291 261 S C 0.118 174.693 174.600 -0.042 0.000 1.306 261 S CA 0.087 58.260 58.200 -0.044 0.000 1.056 261 S CB 0.615 63.809 63.200 -0.009 0.000 0.836 261 S HN 0.146 nan 8.310 nan 0.000 0.504 262 L N 3.295 124.510 121.223 -0.013 0.000 2.455 262 L HA 0.417 4.757 4.340 0.001 0.000 0.264 262 L C -1.439 175.443 176.870 0.020 0.000 0.968 262 L CA -1.656 53.190 54.840 0.010 0.000 0.827 262 L CB 2.569 44.623 42.059 -0.008 0.000 1.317 262 L HN 0.595 nan 8.230 nan 0.000 0.407 263 P HA 0.029 nan 4.420 nan 0.000 0.236 263 P C -0.189 177.120 177.300 0.015 0.000 1.177 263 P CA 0.523 63.642 63.100 0.032 0.000 0.773 263 P CB 0.563 32.292 31.700 0.050 0.000 0.878 264 R N -1.656 118.846 120.500 0.004 0.000 2.909 264 R HA 0.475 4.815 4.340 0.001 0.000 0.262 264 R C -0.525 175.766 176.300 -0.015 0.000 1.095 264 R CA -1.136 54.960 56.100 -0.007 0.000 0.965 264 R CB 0.694 30.986 30.300 -0.014 0.000 1.300 264 R HN -0.339 nan 8.270 nan 0.000 0.442 265 K N 0.978 121.368 120.400 -0.018 0.000 2.414 265 K HA 0.037 4.358 4.320 0.001 0.000 0.272 265 K C -0.005 176.577 176.600 -0.029 0.000 0.993 265 K CA -0.368 55.909 56.287 -0.018 0.000 0.964 265 K CB 0.505 32.999 32.500 -0.011 0.000 0.925 265 K HN 0.611 nan 8.250 nan 0.000 0.487 266 M N 7.329 126.917 119.600 -0.019 0.000 2.504 266 M HA -0.007 4.473 4.480 0.001 0.000 0.378 266 M C -1.910 174.369 176.300 -0.036 0.000 1.706 266 M CA -0.642 54.647 55.300 -0.017 0.000 1.036 266 M CB 0.672 33.273 32.600 0.002 0.000 2.129 266 M HN 0.481 nan 8.290 nan 0.000 0.474 267 P HA -0.029 nan 4.420 nan 0.000 0.227 267 P C -0.339 176.807 177.300 -0.256 0.000 1.161 267 P CA 0.839 63.785 63.100 -0.255 0.000 0.788 267 P CB -0.002 31.442 31.700 -0.426 0.000 0.822 268 F N 0.503 120.486 119.950 0.055 0.000 2.412 268 F HA 0.258 4.786 4.527 0.001 0.000 0.348 268 F C 0.788 176.799 175.800 0.352 0.000 1.102 268 F CA -0.437 57.672 58.000 0.181 0.000 1.196 268 F CB 0.826 39.928 39.000 0.171 0.000 1.144 268 F HN -0.339 nan 8.300 nan 0.000 0.541 269 V N 3.656 123.851 119.914 0.468 0.000 2.709 269 V HA 0.409 4.529 4.120 0.001 0.000 0.308 269 V C -0.052 176.084 176.094 0.069 0.000 1.062 269 V CA -1.434 61.037 62.300 0.285 0.000 0.901 269 V CB 2.004 33.917 31.823 0.150 0.000 1.003 269 V HN 0.604 nan 8.190 nan 0.000 0.425 270 R N 2.276 122.694 120.500 -0.137 0.000 2.583 270 R HA 0.324 4.665 4.340 0.001 0.000 0.274 270 R C 1.383 177.615 176.300 -0.114 0.000 0.998 270 R CA 1.239 57.161 56.100 -0.298 0.000 1.081 270 R CB 0.051 30.187 30.300 -0.273 0.000 0.940 270 R HN 1.265 nan 8.270 nan 0.000 0.413 271 G N 1.576 110.312 108.800 -0.107 0.000 2.168 271 G HA2 -0.357 3.603 3.960 0.001 0.000 0.263 271 G HA3 -0.357 3.603 3.960 0.001 0.000 0.263 271 G C 0.027 174.928 174.900 0.002 0.000 0.977 271 G CA 0.535 45.609 45.100 -0.044 0.000 0.659 271 G HN 0.599 nan 8.290 nan 0.000 0.533 272 Q N 0.436 120.261 119.800 0.041 0.000 2.312 272 Q HA 0.650 4.990 4.340 0.001 0.000 0.263 272 Q C 0.243 176.333 176.000 0.151 0.000 0.995 272 Q CA -0.477 55.376 55.803 0.084 0.000 0.853 272 Q CB 1.148 29.945 28.738 0.099 0.000 1.300 272 Q HN 0.211 nan 8.270 nan 0.000 0.448 273 S N 2.680 118.430 115.700 0.082 0.000 2.584 273 S HA 0.464 4.934 4.470 0.001 0.000 0.270 273 S C -0.655 174.019 174.600 0.123 0.000 1.346 273 S CA -0.135 58.077 58.200 0.021 0.000 1.018 273 S CB 0.161 63.329 63.200 -0.053 0.000 0.899 273 S HN 0.486 nan 8.310 nan 0.000 0.542 274 F N -1.313 118.651 119.950 0.022 0.000 2.741 274 F HA 0.782 5.310 4.527 0.001 0.000 0.313 274 F C -0.793 175.021 175.800 0.022 0.000 1.153 274 F CA -1.163 56.860 58.000 0.038 0.000 0.931 274 F CB 0.985 40.104 39.000 0.198 0.000 1.335 274 F HN 0.499 nan 8.300 nan 0.000 0.460 275 S N 0.758 116.577 115.700 0.198 0.000 2.540 275 S HA 0.872 5.342 4.470 0.001 0.000 0.275 275 S C -1.940 172.769 174.600 0.180 0.000 1.123 275 S CA -0.684 57.572 58.200 0.095 0.000 0.907 275 S CB 1.584 64.761 63.200 -0.038 0.000 1.081 275 S HN 0.932 nan 8.310 nan 0.000 0.476 276 V N 2.709 122.793 119.914 0.282 0.000 2.588 276 V HA 0.600 4.720 4.120 0.001 0.000 0.304 276 V C -1.349 174.950 176.094 0.342 0.000 1.042 276 V CA -0.503 61.945 62.300 0.246 0.000 0.877 276 V CB 1.680 33.755 31.823 0.419 0.000 0.996 276 V HN 0.935 nan 8.190 nan 0.000 0.425 277 W N 5.087 126.442 121.300 0.092 0.000 2.538 277 W HA 0.626 5.286 4.660 -0.000 0.000 0.322 277 W C -0.846 175.683 176.519 0.016 0.000 1.028 277 W CA -1.404 55.971 57.345 0.050 0.000 1.228 277 W CB 1.362 30.837 29.460 0.026 0.000 1.356 277 W HN 0.211 nan 8.180 nan 0.000 0.452 278 I N 5.667 126.376 120.570 0.232 0.000 2.355 278 I HA 0.246 4.417 4.170 0.001 0.000 0.288 278 I C -0.458 175.692 176.117 0.055 0.000 0.999 278 I CA -1.231 60.133 61.300 0.108 0.000 1.163 278 I CB 1.066 39.139 38.000 0.122 0.000 1.316 278 I HN 0.163 nan 8.210 nan 0.000 0.454 279 L N 7.766 129.000 121.223 0.018 0.000 2.305 279 L HA 0.496 4.836 4.340 0.001 0.000 0.284 279 L C -0.509 176.341 176.870 -0.032 0.000 1.013 279 L CA -0.114 54.721 54.840 -0.008 0.000 0.819 279 L CB 1.433 43.498 42.059 0.010 0.000 1.227 279 L HN 0.744 nan 8.230 nan 0.000 0.417 280 C N 5.546 124.822 119.300 -0.040 0.000 2.347 280 C HA 0.665 5.125 4.460 0.001 0.000 0.353 280 C C 0.201 175.204 174.990 0.020 0.000 1.273 280 C CA -0.347 58.673 59.018 0.003 0.000 1.861 280 C CB -0.283 27.440 27.740 -0.028 0.000 2.420 280 C HN 0.892 nan 8.230 nan 0.000 0.542 281 E N 2.495 122.730 120.200 0.058 0.000 2.390 281 E HA 0.487 4.838 4.350 0.001 0.000 0.249 281 E C 0.797 177.464 176.600 0.111 0.000 0.981 281 E CA -0.186 56.235 56.400 0.035 0.000 0.860 281 E CB 1.406 31.092 29.700 -0.023 0.000 1.278 281 E HN 0.708 nan 8.360 nan 0.000 0.416 282 A N 0.266 123.060 122.820 -0.043 0.000 1.969 282 A HA -0.155 4.165 4.320 0.001 0.000 0.218 282 A C 1.226 178.764 177.584 -0.076 0.000 1.169 282 A CA 1.461 53.407 52.037 -0.152 0.000 0.635 282 A CB -0.407 18.341 19.000 -0.420 0.000 0.810 282 A HN 0.436 nan 8.150 nan 0.000 0.445 283 H N -2.463 116.724 119.070 0.195 0.000 2.740 283 H HA 0.249 4.805 4.556 0.001 0.000 0.265 283 H C 0.569 175.824 175.328 -0.122 0.000 0.978 283 H CA 0.482 56.648 56.048 0.196 0.000 1.198 283 H CB -0.127 29.751 29.762 0.194 0.000 1.467 283 H HN 0.725 nan 8.280 nan 0.000 0.511 284 C N -0.881 118.173 119.300 -0.410 0.000 3.259 284 C HA 0.609 5.069 4.460 0.001 0.000 0.344 284 C C -1.123 173.528 174.990 -0.565 0.000 1.401 284 C CA -1.281 57.274 59.018 -0.771 0.000 1.219 284 C CB 0.877 28.249 27.740 -0.612 0.000 1.521 284 C HN 0.068 nan 8.230 nan 0.000 0.455 285 L N 1.588 122.565 121.223 -0.411 0.000 2.309 285 L HA 0.592 4.932 4.340 0.001 0.000 0.282 285 L C 0.004 176.766 176.870 -0.180 0.000 1.036 285 L CA -0.318 54.379 54.840 -0.239 0.000 0.806 285 L CB 1.393 43.233 42.059 -0.365 0.000 1.220 285 L HN 0.685 nan 8.230 nan 0.000 0.429 286 K N 2.693 123.023 120.400 -0.116 0.000 2.274 286 K HA 0.597 4.917 4.320 0.001 0.000 0.262 286 K C -1.257 175.268 176.600 -0.124 0.000 0.961 286 K CA -0.634 55.630 56.287 -0.039 0.000 0.833 286 K CB 2.493 35.025 32.500 0.053 0.000 1.102 286 K HN 0.243 nan 8.250 nan 0.000 0.436 287 V N 2.258 121.936 119.914 -0.392 0.000 2.448 287 V HA 0.580 4.700 4.120 0.001 0.000 0.295 287 V C -0.385 175.423 176.094 -0.478 0.000 1.025 287 V CA -0.821 61.183 62.300 -0.493 0.000 0.859 287 V CB 1.474 32.727 31.823 -0.950 0.000 0.988 287 V HN 0.908 nan 8.190 nan 0.000 0.431 288 A N 4.438 127.145 122.820 -0.188 0.000 2.356 288 A HA 0.949 5.270 4.320 0.001 0.000 0.323 288 A C -1.004 176.401 177.584 -0.298 0.000 1.119 288 A CA -0.629 51.281 52.037 -0.211 0.000 0.790 288 A CB 1.920 20.900 19.000 -0.033 0.000 1.273 288 A HN 0.675 nan 8.150 nan 0.000 0.452 289 V N 1.809 121.504 119.914 -0.365 0.000 2.638 289 V HA 0.399 4.519 4.120 0.001 0.000 0.306 289 V C -0.763 175.074 176.094 -0.429 0.000 1.052 289 V CA -0.406 61.667 62.300 -0.379 0.000 0.885 289 V CB 1.531 33.069 31.823 -0.475 0.000 0.999 289 V HN 1.011 nan 8.190 nan 0.000 0.424 290 D N 3.940 124.081 120.400 -0.431 0.000 2.708 290 D HA -0.190 4.451 4.640 0.001 0.000 0.236 290 D C 1.318 177.348 176.300 -0.450 0.000 1.146 290 D CA 1.825 55.607 54.000 -0.363 0.000 0.662 290 D CB -1.075 39.598 40.800 -0.211 0.000 1.059 290 D HN 1.506 nan 8.370 nan 0.000 0.428 291 G N -0.316 107.964 108.800 -0.866 0.000 2.184 291 G HA2 -0.365 3.595 3.960 0.001 0.000 0.264 291 G HA3 -0.365 3.595 3.960 0.001 0.000 0.264 291 G C 0.163 174.877 174.900 -0.310 0.000 0.975 291 G CA 0.743 45.397 45.100 -0.743 0.000 0.642 291 G HN 0.671 nan 8.290 nan 0.000 0.536 292 Q N -0.203 119.429 119.800 -0.280 0.000 2.330 292 Q HA 0.524 4.864 4.340 0.001 0.000 0.269 292 Q C 0.044 175.988 176.000 -0.094 0.000 1.022 292 Q CA -0.994 54.741 55.803 -0.113 0.000 0.796 292 Q CB 1.000 29.680 28.738 -0.097 0.000 1.271 292 Q HN 0.490 nan 8.270 nan 0.000 0.450 293 H N 2.977 122.000 119.070 -0.080 0.000 3.064 293 H HA -0.062 4.495 4.556 0.001 0.000 0.329 293 H C -0.110 175.159 175.328 -0.098 0.000 1.020 293 H CA 0.792 56.790 56.048 -0.084 0.000 1.402 293 H CB 0.756 30.493 29.762 -0.042 0.000 1.379 293 H HN 0.683 nan 8.280 nan 0.000 0.594 294 L N 5.333 126.101 121.223 -0.758 0.000 2.586 294 L HA 0.324 4.664 4.340 0.001 0.000 0.204 294 L C -0.744 175.907 176.870 -0.366 0.000 1.053 294 L CA 0.809 55.387 54.840 -0.437 0.000 0.856 294 L CB 0.210 42.114 42.059 -0.257 0.000 1.192 294 L HN 0.659 nan 8.230 nan 0.000 0.484 295 F N -2.364 117.220 119.950 -0.610 0.000 2.817 295 F HA 0.645 5.173 4.527 0.001 0.000 0.317 295 F C -1.160 174.577 175.800 -0.105 0.000 1.168 295 F CA -1.321 56.531 58.000 -0.246 0.000 0.911 295 F CB 0.515 39.477 39.000 -0.063 0.000 1.337 295 F HN -0.169 nan 8.300 nan 0.000 0.464 296 E N 0.149 120.563 120.200 0.357 0.000 2.244 296 E HA 0.430 4.781 4.350 0.001 0.000 0.266 296 E C -2.245 174.525 176.600 0.284 0.000 0.914 296 E CA -1.050 55.459 56.400 0.181 0.000 0.794 296 E CB 3.091 32.772 29.700 -0.031 0.000 1.210 296 E HN 0.664 nan 8.360 nan 0.000 0.414 297 Y N 1.813 122.084 120.300 -0.047 0.000 2.327 297 Y HA 0.260 4.810 4.550 0.000 0.000 0.325 297 Y C -1.441 174.343 175.900 -0.194 0.000 0.999 297 Y CA -0.838 57.250 58.100 -0.019 0.000 1.195 297 Y CB 0.577 39.056 38.460 0.032 0.000 1.132 297 Y HN 0.488 nan 8.280 nan 0.000 0.455 298 Y N 4.970 125.100 120.300 -0.284 0.000 2.620 298 Y HA 0.062 4.613 4.550 0.001 0.000 0.330 298 Y C 0.879 176.651 175.900 -0.213 0.000 1.186 298 Y CA 0.267 58.222 58.100 -0.242 0.000 1.467 298 Y CB 0.159 38.515 38.460 -0.172 0.000 1.262 298 Y HN 0.492 nan 8.280 nan 0.000 0.550 299 H N 4.342 123.518 119.070 0.176 0.000 3.001 299 H HA 0.045 4.602 4.556 0.001 0.000 0.334 299 H C 0.721 176.129 175.328 0.134 0.000 1.034 299 H CA 0.685 56.837 56.048 0.173 0.000 1.420 299 H CB 0.759 30.613 29.762 0.155 0.000 1.405 299 H HN 0.745 nan 8.280 nan 0.000 0.593 300 R N 1.517 122.193 120.500 0.293 0.000 2.221 300 R HA 0.110 4.451 4.340 0.001 0.000 0.195 300 R C -0.065 176.326 176.300 0.153 0.000 0.956 300 R CA -0.118 56.091 56.100 0.181 0.000 1.064 300 R CB 0.585 30.998 30.300 0.188 0.000 1.049 300 R HN 0.141 nan 8.270 nan 0.000 0.534 301 L N 1.834 123.166 121.223 0.182 0.000 2.264 301 L HA 0.276 4.617 4.340 0.001 0.000 0.287 301 L C 0.810 177.727 176.870 0.078 0.000 1.039 301 L CA 0.154 55.060 54.840 0.111 0.000 0.829 301 L CB 1.232 43.363 42.059 0.120 0.000 1.211 301 L HN -0.053 nan 8.230 nan 0.000 0.427 302 R N 1.228 121.761 120.500 0.054 0.000 2.276 302 R HA 0.120 4.461 4.340 0.001 0.000 0.196 302 R C 0.409 176.689 176.300 -0.033 0.000 0.961 302 R CA -0.048 56.056 56.100 0.007 0.000 1.024 302 R CB 0.141 30.480 30.300 0.064 0.000 0.940 302 R HN 0.450 nan 8.270 nan 0.000 0.480 303 N N 2.147 120.844 118.700 -0.003 0.000 2.895 303 N HA 0.024 4.764 4.740 0.001 0.000 0.277 303 N C 1.000 176.501 175.510 -0.013 0.000 1.185 303 N CA 0.066 53.116 53.050 0.001 0.000 1.106 303 N CB 0.173 38.674 38.487 0.023 0.000 1.422 303 N HN 0.193 nan 8.380 nan 0.000 0.521 304 L N 1.753 122.942 121.223 -0.057 0.000 2.034 304 L HA -0.198 4.142 4.340 0.001 0.000 0.217 304 L C -0.600 176.274 176.870 0.007 0.000 1.077 304 L CA 1.594 56.394 54.840 -0.066 0.000 0.769 304 L CB -1.663 40.340 42.059 -0.093 0.000 0.890 304 L HN 0.316 nan 8.230 nan 0.000 0.435 305 P HA -0.144 nan 4.420 nan 0.000 0.222 305 P C 1.545 178.873 177.300 0.047 0.000 1.147 305 P CA 1.627 64.765 63.100 0.064 0.000 0.790 305 P CB -0.186 31.548 31.700 0.058 0.000 0.780 306 T N -4.097 110.478 114.554 0.036 0.000 3.118 306 T HA 0.031 4.381 4.350 0.001 0.000 0.260 306 T C 0.910 175.634 174.700 0.041 0.000 1.139 306 T CA 0.300 62.422 62.100 0.036 0.000 1.085 306 T CB -0.617 68.274 68.868 0.040 0.000 0.934 306 T HN -0.117 nan 8.240 nan 0.000 0.518 307 I N 4.479 125.074 120.570 0.042 0.000 2.243 307 I HA 0.267 4.437 4.170 0.001 0.000 0.297 307 I C 0.078 176.222 176.117 0.045 0.000 1.161 307 I CA -0.451 60.881 61.300 0.052 0.000 1.298 307 I CB -0.939 37.095 38.000 0.056 0.000 1.475 307 I HN 0.399 nan 8.210 nan 0.000 0.561 308 N N 4.571 123.295 118.700 0.039 0.000 2.351 308 N HA 0.178 4.918 4.740 0.001 0.000 0.254 308 N C 0.063 175.588 175.510 0.024 0.000 1.241 308 N CA -0.495 52.575 53.050 0.034 0.000 0.883 308 N CB 0.700 39.206 38.487 0.031 0.000 1.202 308 N HN 0.447 nan 8.380 nan 0.000 0.512 309 R N 0.218 120.735 120.500 0.028 0.000 2.564 309 R HA 0.483 4.824 4.340 0.001 0.000 0.284 309 R C -2.008 174.309 176.300 0.029 0.000 1.031 309 R CA -0.870 55.237 56.100 0.010 0.000 0.904 309 R CB 1.265 31.563 30.300 -0.003 0.000 1.199 309 R HN 0.184 nan 8.270 nan 0.000 0.443 310 L N 2.917 124.143 121.223 0.005 0.000 2.322 310 L HA 0.532 4.873 4.340 0.001 0.000 0.281 310 L C -1.214 175.651 176.870 -0.009 0.000 1.014 310 L CA 0.090 54.951 54.840 0.035 0.000 0.815 310 L CB 1.789 43.884 42.059 0.059 0.000 1.247 310 L HN 0.662 nan 8.230 nan 0.000 0.421 311 E N 4.427 124.664 120.200 0.061 0.000 2.234 311 E HA 0.626 4.976 4.350 0.001 0.000 0.266 311 E C -1.508 175.158 176.600 0.110 0.000 0.877 311 E CA -0.917 55.522 56.400 0.065 0.000 0.758 311 E CB 2.704 32.474 29.700 0.116 0.000 1.170 311 E HN 0.391 nan 8.360 nan 0.000 0.415 312 V N 1.568 121.536 119.914 0.091 0.000 2.588 312 V HA 0.810 4.930 4.120 0.001 0.000 0.304 312 V C 0.182 176.232 176.094 -0.074 0.000 1.042 312 V CA -0.595 61.726 62.300 0.035 0.000 0.877 312 V CB 1.771 33.683 31.823 0.149 0.000 0.996 312 V HN 0.831 nan 8.190 nan 0.000 0.425 313 G N 1.474 110.031 108.800 -0.405 0.000 2.708 313 G HA2 0.877 4.838 3.960 0.001 0.000 0.289 313 G HA3 0.877 4.838 3.960 0.001 0.000 0.289 313 G C -0.226 174.553 174.900 -0.200 0.000 1.416 313 G CA 0.181 45.108 45.100 -0.288 0.000 0.829 313 G HN 1.576 nan 8.290 nan 0.000 0.480 314 G N -0.372 108.446 108.800 0.030 0.000 2.500 314 G HA2 -0.004 3.956 3.960 0.001 0.000 0.209 314 G HA3 -0.004 3.956 3.960 0.001 0.000 0.209 314 G C -0.811 174.149 174.900 0.099 0.000 1.283 314 G CA 0.013 45.190 45.100 0.129 0.000 0.960 314 G HN 0.792 nan 8.290 nan 0.000 0.528 315 D N 1.528 122.013 120.400 0.141 0.000 2.845 315 D HA 0.414 5.054 4.640 0.001 0.000 0.235 315 D C 0.924 177.206 176.300 -0.031 0.000 1.158 315 D CA 0.980 55.019 54.000 0.065 0.000 0.990 315 D CB -0.619 40.230 40.800 0.082 0.000 1.094 315 D HN 0.804 nan 8.370 nan 0.000 0.486 316 I N -3.428 117.086 120.570 -0.093 0.000 3.191 316 I HA 0.408 4.579 4.170 0.001 0.000 0.313 316 I C -1.002 175.061 176.117 -0.090 0.000 1.193 316 I CA -1.301 59.903 61.300 -0.160 0.000 0.968 316 I CB 2.549 40.319 38.000 -0.384 0.000 1.262 316 I HN -0.294 nan 8.210 nan 0.000 0.456 317 Q N 2.860 122.612 119.800 -0.080 0.000 2.394 317 Q HA 0.449 4.790 4.340 0.001 0.000 0.259 317 Q C -1.682 174.251 176.000 -0.111 0.000 1.021 317 Q CA -0.867 54.900 55.803 -0.061 0.000 0.805 317 Q CB 1.804 30.518 28.738 -0.041 0.000 1.226 317 Q HN 0.708 nan 8.270 nan 0.000 0.476 318 L N 4.740 125.895 121.223 -0.114 0.000 2.315 318 L HA 0.257 4.597 4.340 0.001 0.000 0.283 318 L C 0.760 177.484 176.870 -0.245 0.000 1.089 318 L CA 0.780 55.484 54.840 -0.228 0.000 0.833 318 L CB 1.100 43.010 42.059 -0.249 0.000 1.170 318 L HN 0.840 nan 8.230 nan 0.000 0.442 319 T N 0.757 115.131 114.554 -0.300 0.000 2.990 319 T HA 0.211 4.561 4.350 0.001 0.000 0.250 319 T C 0.518 175.132 174.700 -0.143 0.000 1.041 319 T CA 0.186 62.183 62.100 -0.172 0.000 1.010 319 T CB -0.255 68.478 68.868 -0.226 0.000 1.003 319 T HN 0.651 nan 8.240 nan 0.000 0.499 320 H N -0.628 118.122 119.070 -0.532 0.000 3.121 320 H HA 0.525 5.081 4.556 0.001 0.000 0.337 320 H C -2.362 172.701 175.328 -0.441 0.000 1.198 320 H CA -0.423 55.379 56.048 -0.410 0.000 1.274 320 H CB 2.291 31.952 29.762 -0.167 0.000 1.954 320 H HN 0.065 nan 8.280 nan 0.000 0.531 321 V N 3.728 123.076 119.914 -0.944 0.000 2.760 321 V HA 0.192 4.312 4.120 0.001 0.000 0.309 321 V C -0.615 175.193 176.094 -0.477 0.000 1.077 321 V CA -0.695 61.309 62.300 -0.495 0.000 0.910 321 V CB 1.949 33.638 31.823 -0.224 0.000 1.008 321 V HN 0.658 nan 8.190 nan 0.000 0.424 322 Q N 3.177 122.882 119.800 -0.159 0.000 2.363 322 Q HA 0.589 4.930 4.340 0.001 0.000 0.265 322 Q C -0.233 175.783 176.000 0.027 0.000 1.032 322 Q CA -0.279 55.509 55.803 -0.025 0.000 0.746 322 Q CB 1.675 30.462 28.738 0.081 0.000 1.237 322 Q HN 1.006 nan 8.270 nan 0.000 0.475 323 T N 0.000 114.582 114.554 0.046 0.000 3.816 323 T HA 0.000 4.350 4.350 0.001 0.000 0.228 323 T CA 0.000 62.135 62.100 0.058 0.000 1.349 323 T CB 0.000 68.917 68.868 0.082 0.000 0.612 323 T HN 0.000 nan 8.240 nan 0.000 0.658