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 3c9g_1_A DATA FIRST_RESID 187 DATA SEQUENCE KNVEIEIRTK IHPTESEDKV LKAIRNIFPD AEIEISEEGE VYGRAYSLDR DATA SEQUENCE FRELLRKQRI LDTARSEILK GRNGKEVTIY LNKQTATVSR INFCDENAVX DATA SEQUENCE SPIKVTFRLN NIPFSRFLDY IAPETKDGRP V 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 187 K HA 0.000 nan 4.320 nan 0.000 0.191 187 K C 0.000 176.589 176.600 -0.019 0.000 0.988 187 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 187 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 188 N N -0.702 117.988 118.700 -0.015 0.000 3.046 188 N HA 0.275 5.018 4.740 0.006 0.000 0.243 188 N C -1.614 173.896 175.510 0.001 0.000 1.452 188 N CA -0.724 52.332 53.050 0.009 0.000 0.882 188 N CB 1.798 40.306 38.487 0.034 0.000 1.425 188 N HN -0.034 nan 8.380 nan 0.000 0.517 189 V N 0.454 120.395 119.914 0.045 0.000 2.350 189 V HA 0.300 4.423 4.120 0.006 0.000 0.285 189 V C -0.246 175.902 176.094 0.090 0.000 1.014 189 V CA -0.493 61.812 62.300 0.009 0.000 0.831 189 V CB 0.814 32.652 31.823 0.026 0.000 1.000 189 V HN 0.773 nan 8.190 nan 0.000 0.433 190 E N 4.723 124.943 120.200 0.034 0.000 2.229 190 E HA 0.464 4.818 4.350 0.006 0.000 0.283 190 E C -0.822 175.720 176.600 -0.097 0.000 1.030 190 E CA -0.025 56.374 56.400 -0.001 0.000 0.836 190 E CB 0.864 30.558 29.700 -0.010 0.000 1.068 190 E HN 0.602 nan 8.360 nan 0.000 0.401 191 I N 4.711 125.123 120.570 -0.264 0.000 2.355 191 I HA 0.233 4.407 4.170 0.006 0.000 0.288 191 I C -0.279 175.551 176.117 -0.479 0.000 0.999 191 I CA -0.513 60.544 61.300 -0.405 0.000 1.163 191 I CB 1.375 39.077 38.000 -0.496 0.000 1.316 191 I HN 0.449 nan 8.210 nan 0.000 0.454 192 E N 7.102 127.032 120.200 -0.451 0.000 2.113 192 E HA 0.464 4.818 4.350 0.006 0.000 0.273 192 E C -0.884 175.485 176.600 -0.385 0.000 0.924 192 E CA -0.724 55.469 56.400 -0.344 0.000 0.764 192 E CB 2.127 31.689 29.700 -0.231 0.000 1.104 192 E HN 0.351 nan 8.360 nan 0.000 0.406 193 I N 3.161 123.540 120.570 -0.318 0.000 2.336 193 I HA 0.393 4.567 4.170 0.006 0.000 0.292 193 I C 0.158 176.148 176.117 -0.210 0.000 0.991 193 I CA -0.575 60.557 61.300 -0.280 0.000 1.227 193 I CB 0.763 38.619 38.000 -0.239 0.000 1.366 193 I HN 0.418 nan 8.210 nan 0.000 0.466 194 R N 3.231 123.607 120.500 -0.207 0.000 2.574 194 R HA 0.744 5.087 4.340 0.006 0.000 0.288 194 R C -0.606 175.591 176.300 -0.172 0.000 1.004 194 R CA -0.514 55.450 56.100 -0.228 0.000 0.895 194 R CB 2.923 33.105 30.300 -0.196 0.000 1.191 194 R HN 0.805 nan 8.270 nan 0.000 0.444 195 T N 0.718 115.148 114.554 -0.205 0.000 2.654 195 T HA 0.349 4.703 4.350 0.006 0.000 0.303 195 T C -1.863 172.731 174.700 -0.178 0.000 1.656 195 T CA -0.751 61.271 62.100 -0.129 0.000 0.971 195 T CB 1.302 70.127 68.868 -0.070 0.000 1.811 195 T HN 0.653 nan 8.240 nan 0.000 0.483 196 K N 0.900 121.215 120.400 -0.141 0.000 2.443 196 K HA 0.774 5.098 4.320 0.006 0.000 0.251 196 K C -1.249 175.235 176.600 -0.194 0.000 0.972 196 K CA -1.083 55.069 56.287 -0.225 0.000 0.833 196 K CB 1.959 34.244 32.500 -0.358 0.000 1.317 196 K HN 0.469 nan 8.250 nan 0.000 0.441 197 I N 2.945 123.391 120.570 -0.206 0.000 2.428 197 I HA 0.202 4.376 4.170 0.006 0.000 0.279 197 I C -0.611 175.427 176.117 -0.133 0.000 1.040 197 I CA -0.791 60.449 61.300 -0.100 0.000 1.171 197 I CB 0.540 38.508 38.000 -0.053 0.000 1.312 197 I HN 0.562 nan 8.210 nan 0.000 0.470 198 H N 6.286 125.347 119.070 -0.015 0.000 2.671 198 H HA 0.107 4.666 4.556 0.006 0.000 0.372 198 H C -1.474 173.850 175.328 -0.007 0.000 1.227 198 H CA -1.031 55.010 56.048 -0.011 0.000 1.426 198 H CB 0.088 29.843 29.762 -0.010 0.000 1.480 198 H HN 0.310 nan 8.280 nan 0.000 0.611 199 P HA -0.226 nan 4.420 nan 0.000 0.216 199 P C 1.245 178.577 177.300 0.053 0.000 1.154 199 P CA 2.473 65.610 63.100 0.062 0.000 0.865 199 P CB -0.000 31.731 31.700 0.052 0.000 0.789 200 T N -4.397 110.193 114.554 0.059 0.000 3.148 200 T HA 0.069 4.423 4.350 0.006 0.000 0.253 200 T C 0.505 175.226 174.700 0.036 0.000 1.134 200 T CA 0.078 62.199 62.100 0.035 0.000 1.051 200 T CB -0.567 68.311 68.868 0.017 0.000 0.959 200 T HN 0.141 nan 8.240 nan 0.000 0.525 201 E N 1.477 121.711 120.200 0.055 0.000 2.248 201 E HA 0.451 4.805 4.350 0.006 0.000 0.272 201 E C -0.591 176.027 176.600 0.030 0.000 1.008 201 E CA -0.604 55.825 56.400 0.047 0.000 0.856 201 E CB 1.437 31.182 29.700 0.074 0.000 1.120 201 E HN 0.229 nan 8.360 nan 0.000 0.397 202 S N 1.134 116.848 115.700 0.022 0.000 2.499 202 S HA 0.006 4.480 4.470 0.006 0.000 0.279 202 S C 0.927 175.534 174.600 0.013 0.000 1.219 202 S CA -0.443 57.766 58.200 0.015 0.000 1.062 202 S CB 1.220 64.427 63.200 0.012 0.000 0.978 202 S HN 0.678 nan 8.310 nan 0.000 0.489 203 E N 3.099 123.305 120.200 0.009 0.000 2.077 203 E HA -0.218 4.136 4.350 0.006 0.000 0.193 203 E C 1.130 177.734 176.600 0.007 0.000 0.989 203 E CA 1.786 58.189 56.400 0.006 0.000 0.800 203 E CB -0.239 29.464 29.700 0.005 0.000 0.746 203 E HN 0.901 nan 8.360 nan 0.000 0.452 204 D N 0.252 120.656 120.400 0.008 0.000 2.092 204 D HA -0.175 4.468 4.640 0.006 0.000 0.193 204 D C 1.892 178.197 176.300 0.009 0.000 0.994 204 D CA 1.682 55.687 54.000 0.009 0.000 0.828 204 D CB 0.090 40.895 40.800 0.008 0.000 0.963 204 D HN 0.088 nan 8.370 nan 0.000 0.450 205 K N -0.276 120.130 120.400 0.009 0.000 2.057 205 K HA -0.089 4.234 4.320 0.006 0.000 0.207 205 K C 2.236 178.842 176.600 0.009 0.000 1.049 205 K CA 1.048 57.340 56.287 0.008 0.000 0.931 205 K CB -0.165 32.340 32.500 0.009 0.000 0.714 205 K HN 0.083 nan 8.250 nan 0.000 0.440 206 V N 1.571 121.490 119.914 0.009 0.000 2.295 206 V HA -0.246 3.878 4.120 0.006 0.000 0.246 206 V C 2.186 178.283 176.094 0.006 0.000 1.049 206 V CA 1.532 63.836 62.300 0.007 0.000 1.024 206 V CB -0.405 31.420 31.823 0.004 0.000 0.648 206 V HN 0.180 nan 8.190 nan 0.000 0.447 207 L N -0.278 120.948 121.223 0.006 0.000 2.083 207 L HA -0.154 4.189 4.340 0.006 0.000 0.209 207 L C 2.349 179.229 176.870 0.016 0.000 1.083 207 L CA 1.806 56.652 54.840 0.010 0.000 0.752 207 L CB -0.931 41.135 42.059 0.011 0.000 0.899 207 L HN 0.289 nan 8.230 nan 0.000 0.433 208 K N -0.952 119.456 120.400 0.013 0.000 2.097 208 K HA -0.055 4.269 4.320 0.006 0.000 0.205 208 K C 2.175 178.782 176.600 0.011 0.000 1.050 208 K CA 1.109 57.404 56.287 0.013 0.000 0.938 208 K CB -0.283 32.223 32.500 0.010 0.000 0.718 208 K HN 0.293 nan 8.250 nan 0.000 0.442 209 A N 1.568 124.393 122.820 0.008 0.000 1.908 209 A HA -0.188 4.136 4.320 0.006 0.000 0.218 209 A C 2.125 179.714 177.584 0.008 0.000 1.181 209 A CA 1.473 53.512 52.037 0.003 0.000 0.627 209 A CB -0.620 18.382 19.000 0.003 0.000 0.818 209 A HN 0.175 nan 8.150 nan 0.000 0.445 210 I N -0.923 119.661 120.570 0.024 0.000 2.226 210 I HA -0.234 3.939 4.170 0.006 0.000 0.245 210 I C 2.579 178.745 176.117 0.082 0.000 1.100 210 I CA 1.346 62.681 61.300 0.058 0.000 1.374 210 I CB -0.236 37.794 38.000 0.050 0.000 1.057 210 I HN 0.231 nan 8.210 nan 0.000 0.413 211 R N 0.494 121.028 120.500 0.056 0.000 2.280 211 R HA -0.040 4.303 4.340 0.006 0.000 0.207 211 R C 1.666 177.978 176.300 0.019 0.000 1.043 211 R CA 0.504 56.640 56.100 0.060 0.000 1.006 211 R CB -0.339 29.991 30.300 0.051 0.000 0.885 211 R HN 0.379 nan 8.270 nan 0.000 0.467 212 N N 0.506 119.201 118.700 -0.009 0.000 2.331 212 N HA -0.058 4.686 4.740 0.006 0.000 0.180 212 N C 1.438 176.894 175.510 -0.090 0.000 1.019 212 N CA 0.949 53.980 53.050 -0.033 0.000 0.881 212 N CB 0.183 38.653 38.487 -0.029 0.000 0.972 212 N HN 0.203 nan 8.380 nan 0.000 0.435 213 I N -1.477 118.992 120.570 -0.169 0.000 2.927 213 I HA 0.065 4.239 4.170 0.006 0.000 0.268 213 I C -0.190 175.457 176.117 -0.783 0.000 1.153 213 I CA 0.726 61.748 61.300 -0.462 0.000 1.459 213 I CB -0.340 37.299 38.000 -0.601 0.000 1.149 213 I HN -0.133 nan 8.210 nan 0.000 0.443 214 F N 2.967 122.933 119.950 0.026 0.000 2.686 214 F HA 0.362 4.892 4.527 0.004 0.000 0.365 214 F C -1.550 174.265 175.800 0.025 0.000 1.196 214 F CA -1.649 56.366 58.000 0.025 0.000 1.198 214 F CB 0.665 39.649 39.000 -0.026 0.000 1.454 214 F HN -0.179 nan 8.300 nan 0.000 0.539 215 P HA -0.207 nan 4.420 nan 0.000 0.218 215 P C 0.376 177.740 177.300 0.107 0.000 1.146 215 P CA 1.576 64.734 63.100 0.097 0.000 0.820 215 P CB 0.157 31.901 31.700 0.073 0.000 0.778 216 D N -0.809 119.675 120.400 0.140 0.000 3.058 216 D HA 0.318 4.961 4.640 0.006 0.000 0.272 216 D C -0.092 176.275 176.300 0.111 0.000 1.350 216 D CA -0.945 53.130 54.000 0.126 0.000 0.863 216 D CB -0.365 40.527 40.800 0.152 0.000 1.064 216 D HN 0.003 nan 8.370 nan 0.000 0.488 217 A N 0.292 123.166 122.820 0.091 0.000 2.363 217 A HA 0.445 4.769 4.320 0.006 0.000 0.270 217 A C -0.037 177.564 177.584 0.028 0.000 1.121 217 A CA -0.518 51.541 52.037 0.037 0.000 0.800 217 A CB 0.652 19.678 19.000 0.043 0.000 1.052 217 A HN 0.181 nan 8.150 nan 0.000 0.493 218 E N 1.504 121.706 120.200 0.004 0.000 2.109 218 E HA 0.584 4.937 4.350 0.006 0.000 0.278 218 E C -1.033 175.570 176.600 0.006 0.000 0.954 218 E CA 0.083 56.496 56.400 0.021 0.000 0.779 218 E CB 0.577 30.300 29.700 0.037 0.000 1.093 218 E HN 0.513 nan 8.360 nan 0.000 0.401 219 I N 3.120 123.700 120.570 0.017 0.000 2.545 219 I HA 0.388 4.562 4.170 0.006 0.000 0.292 219 I C -0.243 175.895 176.117 0.035 0.000 1.040 219 I CA -0.765 60.548 61.300 0.020 0.000 1.068 219 I CB 2.133 40.140 38.000 0.011 0.000 1.251 219 I HN 0.387 nan 8.210 nan 0.000 0.424 220 E N 5.886 126.124 120.200 0.064 0.000 2.248 220 E HA 0.625 4.978 4.350 0.006 0.000 0.267 220 E C -1.286 175.386 176.600 0.119 0.000 0.877 220 E CA -0.675 55.772 56.400 0.078 0.000 0.759 220 E CB 3.142 32.884 29.700 0.071 0.000 1.182 220 E HN 0.411 nan 8.360 nan 0.000 0.418 221 I N 2.420 123.039 120.570 0.083 0.000 2.382 221 I HA 0.183 4.357 4.170 0.006 0.000 0.286 221 I C 0.382 176.549 176.117 0.083 0.000 1.002 221 I CA -0.664 60.681 61.300 0.076 0.000 1.135 221 I CB 1.608 39.624 38.000 0.027 0.000 1.288 221 I HN 0.461 nan 8.210 nan 0.000 0.448 222 S N 3.718 119.496 115.700 0.130 0.000 2.596 222 S HA 0.054 4.528 4.470 0.006 0.000 0.260 222 S C 1.074 175.702 174.600 0.046 0.000 1.336 222 S CA -0.272 57.986 58.200 0.097 0.000 0.993 222 S CB 0.700 63.993 63.200 0.155 0.000 0.923 222 S HN 0.804 nan 8.310 nan 0.000 0.567 223 E N -0.194 120.024 120.200 0.029 0.000 2.472 223 E HA -0.111 4.242 4.350 0.006 0.000 0.200 223 E C 0.810 177.415 176.600 0.008 0.000 1.046 223 E CA 1.083 57.492 56.400 0.014 0.000 0.871 223 E CB -0.333 29.372 29.700 0.009 0.000 0.806 223 E HN 0.814 nan 8.360 nan 0.000 0.533 224 E N 0.069 120.276 120.200 0.011 0.000 2.472 224 E HA 0.201 4.555 4.350 0.006 0.000 0.196 224 E C 1.122 177.702 176.600 -0.033 0.000 1.033 224 E CA 0.477 56.874 56.400 -0.006 0.000 0.886 224 E CB 1.011 30.711 29.700 0.000 0.000 0.944 224 E HN 0.384 nan 8.360 nan 0.000 0.492 225 G N 0.561 109.343 108.800 -0.030 0.000 2.184 225 G HA2 -0.206 3.758 3.960 0.006 0.000 0.206 225 G HA3 -0.206 3.758 3.960 0.006 0.000 0.206 225 G C -0.213 174.623 174.900 -0.107 0.000 0.995 225 G CA -0.489 44.569 45.100 -0.070 0.000 0.651 225 G HN 0.084 nan 8.290 nan 0.000 0.511 226 E N 0.589 120.744 120.200 -0.075 0.000 2.344 226 E HA 0.406 4.759 4.350 0.006 0.000 0.270 226 E C 0.331 176.777 176.600 -0.256 0.000 1.021 226 E CA -0.090 56.200 56.400 -0.184 0.000 0.887 226 E CB 1.894 31.545 29.700 -0.082 0.000 0.997 226 E HN 0.205 nan 8.360 nan 0.000 0.429 227 V N 4.807 124.476 119.914 -0.408 0.000 2.394 227 V HA 0.227 4.350 4.120 0.006 0.000 0.282 227 V C -0.782 174.980 176.094 -0.554 0.000 1.031 227 V CA -0.558 61.553 62.300 -0.315 0.000 0.881 227 V CB 0.299 32.009 31.823 -0.189 0.000 0.982 227 V HN 0.482 nan 8.190 nan 0.000 0.451 228 Y N 2.682 122.947 120.300 -0.058 0.000 2.332 228 Y HA 0.731 5.285 4.550 0.006 0.000 0.326 228 Y C 0.588 176.440 175.900 -0.080 0.000 0.978 228 Y CA -0.495 57.562 58.100 -0.072 0.000 1.205 228 Y CB 2.238 40.661 38.460 -0.062 0.000 1.131 228 Y HN 0.734 nan 8.280 nan 0.000 0.462 229 G N 2.867 111.658 108.800 -0.015 0.000 2.533 229 G HA2 0.798 4.761 3.960 0.006 0.000 0.304 229 G HA3 0.798 4.761 3.960 0.006 0.000 0.304 229 G C -1.258 173.559 174.900 -0.139 0.000 1.263 229 G CA -1.074 43.988 45.100 -0.064 0.000 0.964 229 G HN 0.338 nan 8.290 nan 0.000 0.479 230 R N -0.052 120.348 120.500 -0.166 0.000 2.514 230 R HA 0.709 5.053 4.340 0.006 0.000 0.296 230 R C -0.593 175.463 176.300 -0.407 0.000 1.012 230 R CA -0.558 55.363 56.100 -0.298 0.000 0.897 230 R CB 1.730 31.902 30.300 -0.212 0.000 1.184 230 R HN 0.770 nan 8.270 nan 0.000 0.440 231 A N 1.868 124.328 122.820 -0.601 0.000 2.387 231 A HA 0.801 5.125 4.320 0.006 0.000 0.298 231 A C -0.797 176.307 177.584 -0.799 0.000 1.165 231 A CA -0.357 51.372 52.037 -0.514 0.000 0.814 231 A CB 1.093 19.868 19.000 -0.377 0.000 1.357 231 A HN 0.737 nan 8.150 nan 0.000 0.443 232 Y N -0.784 119.545 120.300 0.048 0.000 2.965 232 Y HA 0.245 4.798 4.550 0.005 0.000 0.242 232 Y C 1.522 177.516 175.900 0.157 0.000 1.078 232 Y CA 0.696 58.844 58.100 0.080 0.000 1.288 232 Y CB 0.033 38.527 38.460 0.057 0.000 1.459 232 Y HN 0.582 nan 8.280 nan 0.000 0.438 233 S N 1.129 117.025 115.700 0.327 0.000 2.549 233 S HA 0.161 4.635 4.470 0.006 0.000 0.283 233 S C 0.157 174.984 174.600 0.378 0.000 1.320 233 S CA -0.172 58.209 58.200 0.301 0.000 1.058 233 S CB 0.364 63.708 63.200 0.240 0.000 0.882 233 S HN 0.304 nan 8.310 nan 0.000 0.498 234 L N 4.109 125.563 121.223 0.385 0.000 2.857 234 L HA 0.332 4.676 4.340 0.006 0.000 0.249 234 L C 1.303 178.367 176.870 0.324 0.000 1.172 234 L CA -0.094 55.025 54.840 0.464 0.000 0.980 234 L CB 0.109 42.477 42.059 0.515 0.000 1.299 234 L HN 0.499 nan 8.230 nan 0.000 0.535 235 D N 0.702 121.244 120.400 0.237 0.000 2.104 235 D HA -0.197 4.447 4.640 0.006 0.000 0.194 235 D C 2.235 178.588 176.300 0.089 0.000 0.994 235 D CA 1.151 55.233 54.000 0.136 0.000 0.830 235 D CB 0.168 41.038 40.800 0.116 0.000 0.959 235 D HN 0.074 nan 8.370 nan 0.000 0.452 236 R N -0.255 120.301 120.500 0.093 0.000 2.081 236 R HA -0.083 4.261 4.340 0.006 0.000 0.235 236 R C 2.074 178.391 176.300 0.029 0.000 1.131 236 R CA 0.746 56.863 56.100 0.028 0.000 0.960 236 R CB -0.914 29.380 30.300 -0.011 0.000 0.856 236 R HN 0.125 nan 8.270 nan 0.000 0.436 237 F N 1.020 120.892 119.950 -0.131 0.000 2.134 237 F HA -0.107 4.423 4.527 0.005 0.000 0.299 237 F C 1.857 177.619 175.800 -0.063 0.000 1.097 237 F CA 1.657 59.577 58.000 -0.133 0.000 1.264 237 F CB -0.179 38.813 39.000 -0.013 0.000 1.001 237 F HN -0.032 nan 8.300 nan 0.000 0.479 238 R N 0.164 120.612 120.500 -0.086 0.000 2.066 238 R HA -0.132 4.211 4.340 0.006 0.000 0.232 238 R C 2.127 178.307 176.300 -0.201 0.000 1.131 238 R CA 1.663 57.621 56.100 -0.237 0.000 0.955 238 R CB -0.643 29.529 30.300 -0.214 0.000 0.851 238 R HN 0.361 nan 8.270 nan 0.000 0.432 239 E N 0.936 121.065 120.200 -0.118 0.000 2.049 239 E HA -0.219 4.135 4.350 0.006 0.000 0.198 239 E C 2.069 178.607 176.600 -0.105 0.000 1.007 239 E CA 1.381 57.724 56.400 -0.094 0.000 0.809 239 E CB -0.197 29.472 29.700 -0.052 0.000 0.749 239 E HN 0.276 nan 8.360 nan 0.000 0.450 240 L N 0.557 121.713 121.223 -0.111 0.000 2.141 240 L HA -0.166 4.177 4.340 0.006 0.000 0.209 240 L C 2.389 179.179 176.870 -0.133 0.000 1.094 240 L CA 0.691 55.468 54.840 -0.104 0.000 0.763 240 L CB -0.314 41.694 42.059 -0.085 0.000 0.908 240 L HN 0.169 nan 8.230 nan 0.000 0.437 241 L N -0.743 120.347 121.223 -0.221 0.000 2.275 241 L HA -0.138 4.205 4.340 0.006 0.000 0.215 241 L C 2.625 179.410 176.870 -0.142 0.000 1.119 241 L CA 1.001 55.716 54.840 -0.209 0.000 0.790 241 L CB -0.359 41.490 42.059 -0.350 0.000 0.919 241 L HN 0.238 nan 8.230 nan 0.000 0.443 242 R N -0.041 120.376 120.500 -0.139 0.000 2.087 242 R HA 0.003 4.347 4.340 0.006 0.000 0.216 242 R C 2.138 178.393 176.300 -0.076 0.000 1.114 242 R CA 0.494 56.530 56.100 -0.107 0.000 1.002 242 R CB -0.004 30.227 30.300 -0.114 0.000 0.903 242 R HN 0.174 nan 8.270 nan 0.000 0.445 243 K N 0.729 121.087 120.400 -0.071 0.000 2.362 243 K HA -0.120 4.204 4.320 0.006 0.000 0.200 243 K C 1.348 177.923 176.600 -0.042 0.000 1.046 243 K CA 1.040 57.297 56.287 -0.051 0.000 0.952 243 K CB 0.166 32.638 32.500 -0.046 0.000 0.753 243 K HN 0.239 nan 8.250 nan 0.000 0.466 244 Q N -0.023 119.750 119.800 -0.046 0.000 2.219 244 Q HA 0.169 4.513 4.340 0.006 0.000 0.209 244 Q C -0.533 175.452 176.000 -0.026 0.000 0.854 244 Q CA -0.292 55.493 55.803 -0.031 0.000 0.960 244 Q CB 0.849 29.571 28.738 -0.026 0.000 1.116 244 Q HN 0.040 nan 8.270 nan 0.000 0.500 245 R N 0.739 121.216 120.500 -0.038 0.000 3.322 245 R HA -0.185 4.159 4.340 0.006 0.000 0.253 245 R C -0.841 175.442 176.300 -0.029 0.000 0.987 245 R CA 0.806 56.884 56.100 -0.036 0.000 0.666 245 R CB -2.029 28.255 30.300 -0.028 0.000 1.072 245 R HN 0.380 nan 8.270 nan 0.000 0.447 246 I N 1.085 121.637 120.570 -0.030 0.000 2.750 246 I HA 0.117 4.291 4.170 0.006 0.000 0.279 246 I C 1.322 177.414 176.117 -0.041 0.000 1.206 246 I CA -0.202 61.092 61.300 -0.010 0.000 1.101 246 I CB 0.690 38.721 38.000 0.051 0.000 1.431 246 I HN 0.061 nan 8.210 nan 0.000 0.551 247 L N 1.820 123.002 121.223 -0.069 0.000 2.642 247 L HA 0.160 4.503 4.340 0.006 0.000 0.233 247 L C 1.605 178.412 176.870 -0.105 0.000 1.077 247 L CA 0.220 54.999 54.840 -0.101 0.000 0.879 247 L CB 0.191 42.188 42.059 -0.104 0.000 1.151 247 L HN 0.431 nan 8.230 nan 0.000 0.495 248 D N 0.205 120.554 120.400 -0.084 0.000 2.123 248 D HA -0.116 4.528 4.640 0.006 0.000 0.200 248 D C 1.888 178.119 176.300 -0.114 0.000 0.976 248 D CA 1.710 55.660 54.000 -0.082 0.000 0.831 248 D CB 0.133 40.900 40.800 -0.056 0.000 0.974 248 D HN 0.218 nan 8.370 nan 0.000 0.469 249 T N 1.273 115.752 114.554 -0.126 0.000 2.812 249 T HA -0.038 4.316 4.350 0.006 0.000 0.264 249 T C 2.133 176.573 174.700 -0.434 0.000 1.042 249 T CA 1.200 63.182 62.100 -0.196 0.000 1.140 249 T CB -0.192 68.613 68.868 -0.105 0.000 0.870 249 T HN 0.145 nan 8.240 nan 0.000 0.445 250 A N 2.146 124.717 122.820 -0.416 0.000 1.851 250 A HA -0.162 4.162 4.320 0.006 0.000 0.216 250 A C 2.321 179.703 177.584 -0.336 0.000 1.195 250 A CA 1.946 53.666 52.037 -0.529 0.000 0.622 250 A CB -0.732 18.162 19.000 -0.176 0.000 0.831 250 A HN 0.408 nan 8.150 nan 0.000 0.444 251 R N 0.112 120.490 120.500 -0.203 0.000 2.083 251 R HA -0.178 4.166 4.340 0.006 0.000 0.237 251 R C 2.529 178.762 176.300 -0.112 0.000 1.137 251 R CA 2.338 58.359 56.100 -0.132 0.000 0.951 251 R CB -0.361 29.878 30.300 -0.102 0.000 0.851 251 R HN 0.687 nan 8.270 nan 0.000 0.434 252 S N -0.185 115.436 115.700 -0.131 0.000 2.368 252 S HA -0.154 4.319 4.470 0.006 0.000 0.224 252 S C 1.870 176.416 174.600 -0.090 0.000 1.029 252 S CA 1.296 59.442 58.200 -0.092 0.000 0.988 252 S CB -0.217 62.932 63.200 -0.085 0.000 0.838 252 S HN 0.390 nan 8.310 nan 0.000 0.462 253 E N 1.286 121.375 120.200 -0.185 0.000 2.106 253 E HA -0.012 4.341 4.350 0.006 0.000 0.192 253 E C 1.902 178.494 176.600 -0.013 0.000 0.984 253 E CA 1.104 57.417 56.400 -0.145 0.000 0.806 253 E CB -0.371 29.075 29.700 -0.424 0.000 0.750 253 E HN 0.547 nan 8.360 nan 0.000 0.458 254 I N 0.295 120.855 120.570 -0.017 0.000 2.208 254 I HA -0.268 3.906 4.170 0.006 0.000 0.245 254 I C 2.242 178.424 176.117 0.107 0.000 1.097 254 I CA 1.154 62.520 61.300 0.110 0.000 1.363 254 I CB -0.901 37.146 38.000 0.079 0.000 1.051 254 I HN 0.223 nan 8.210 nan 0.000 0.413 255 L N 0.398 121.653 121.223 0.053 0.000 2.056 255 L HA -0.176 4.167 4.340 0.006 0.000 0.207 255 L C 2.586 179.491 176.870 0.058 0.000 1.078 255 L CA 1.262 56.134 54.840 0.054 0.000 0.749 255 L CB -0.489 41.585 42.059 0.025 0.000 0.901 255 L HN 0.152 nan 8.230 nan 0.000 0.433 256 K N -0.064 120.365 120.400 0.049 0.000 2.280 256 K HA -0.102 4.222 4.320 0.006 0.000 0.202 256 K C 1.512 178.166 176.600 0.090 0.000 1.047 256 K CA 1.144 57.467 56.287 0.060 0.000 0.942 256 K CB -0.072 32.459 32.500 0.051 0.000 0.739 256 K HN 0.342 nan 8.250 nan 0.000 0.457 257 G N 0.410 109.276 108.800 0.110 0.000 3.502 257 G HA2 0.023 3.987 3.960 0.006 0.000 0.267 257 G HA3 0.023 3.987 3.960 0.006 0.000 0.267 257 G C -0.152 174.815 174.900 0.113 0.000 1.090 257 G CA -0.475 44.700 45.100 0.126 0.000 0.795 257 G HN 0.115 nan 8.290 nan 0.000 0.535 258 R N 0.443 121.004 120.500 0.102 0.000 2.490 258 R HA 0.261 4.605 4.340 0.006 0.000 0.278 258 R C 0.345 176.685 176.300 0.067 0.000 1.069 258 R CA -0.353 55.803 56.100 0.093 0.000 1.080 258 R CB 0.415 30.769 30.300 0.091 0.000 1.030 258 R HN 0.183 nan 8.270 nan 0.000 0.491 259 N N 1.303 120.035 118.700 0.054 0.000 2.145 259 N HA 0.115 4.858 4.740 0.006 0.000 0.219 259 N C 0.299 175.827 175.510 0.029 0.000 1.266 259 N CA 0.500 53.574 53.050 0.039 0.000 0.902 259 N CB 0.993 39.499 38.487 0.033 0.000 1.078 259 N HN 0.826 nan 8.380 nan 0.000 0.513 260 G N 1.982 110.800 108.800 0.030 0.000 1.937 260 G HA2 -0.196 3.768 3.960 0.006 0.000 0.075 260 G HA3 -0.196 3.768 3.960 0.006 0.000 0.075 260 G C 0.232 175.140 174.900 0.014 0.000 2.264 260 G CA 0.336 45.449 45.100 0.021 0.000 1.288 260 G HN 0.298 nan 8.290 nan 0.000 0.396 261 K N 1.293 121.693 120.400 0.000 0.000 2.358 261 K HA 0.524 4.848 4.320 0.006 0.000 0.200 261 K C 0.288 176.870 176.600 -0.031 0.000 1.030 261 K CA 0.461 56.736 56.287 -0.020 0.000 1.097 261 K CB 0.682 33.167 32.500 -0.025 0.000 0.862 261 K HN 0.403 nan 8.250 nan 0.000 0.534 262 E N 1.124 121.320 120.200 -0.007 0.000 2.165 262 E HA 0.310 4.663 4.350 0.006 0.000 0.266 262 E C -1.239 175.383 176.600 0.037 0.000 0.889 262 E CA -1.049 55.349 56.400 -0.004 0.000 0.756 262 E CB 2.375 32.067 29.700 -0.013 0.000 1.131 262 E HN -0.101 nan 8.360 nan 0.000 0.411 263 V N 2.854 122.820 119.914 0.086 0.000 2.398 263 V HA 0.355 4.479 4.120 0.006 0.000 0.286 263 V C -0.108 176.064 176.094 0.130 0.000 1.026 263 V CA -0.477 61.926 62.300 0.171 0.000 0.868 263 V CB 1.834 33.859 31.823 0.337 0.000 0.982 263 V HN 0.673 nan 8.190 nan 0.000 0.443 264 T N 6.594 121.183 114.554 0.058 0.000 2.812 264 T HA 0.716 5.070 4.350 0.006 0.000 0.282 264 T C -0.325 174.301 174.700 -0.123 0.000 0.990 264 T CA -0.196 61.843 62.100 -0.102 0.000 0.960 264 T CB 0.986 69.755 68.868 -0.163 0.000 0.948 264 T HN 0.644 nan 8.240 nan 0.000 0.438 265 I N -0.509 119.937 120.570 -0.207 0.000 3.108 265 I HA 0.768 4.942 4.170 0.006 0.000 0.312 265 I C -1.732 174.148 176.117 -0.396 0.000 1.095 265 I CA -1.643 59.621 61.300 -0.060 0.000 1.000 265 I CB 2.098 40.314 38.000 0.360 0.000 1.229 265 I HN 0.449 nan 8.210 nan 0.000 0.454 266 Y N 3.141 123.537 120.300 0.160 0.000 2.326 266 Y HA 0.618 5.171 4.550 0.005 0.000 0.329 266 Y C -0.607 175.304 175.900 0.018 0.000 0.973 266 Y CA -0.696 57.444 58.100 0.066 0.000 1.162 266 Y CB 1.756 40.256 38.460 0.066 0.000 1.147 266 Y HN 0.271 nan 8.280 nan 0.000 0.456 267 L N 3.389 124.652 121.223 0.066 0.000 2.295 267 L HA 0.361 4.704 4.340 0.006 0.000 0.285 267 L C 0.221 177.093 176.870 0.004 0.000 1.035 267 L CA -0.895 53.918 54.840 -0.044 0.000 0.806 267 L CB 1.233 43.239 42.059 -0.089 0.000 1.214 267 L HN 0.673 nan 8.230 nan 0.000 0.426 268 N N 3.069 121.761 118.700 -0.014 0.000 2.414 268 N HA -0.088 4.655 4.740 0.006 0.000 0.268 268 N C 0.700 176.208 175.510 -0.002 0.000 1.286 268 N CA 0.480 53.533 53.050 0.004 0.000 0.896 268 N CB 0.972 39.459 38.487 0.000 0.000 1.093 268 N HN 0.633 nan 8.380 nan 0.000 0.480 269 K N 3.179 123.585 120.400 0.010 0.000 2.103 269 K HA -0.093 4.230 4.320 0.006 0.000 0.204 269 K C 1.313 177.916 176.600 0.004 0.000 1.052 269 K CA 0.898 57.191 56.287 0.009 0.000 0.945 269 K CB 0.252 32.764 32.500 0.019 0.000 0.722 269 K HN 0.518 nan 8.250 nan 0.000 0.443 270 Q N 0.093 119.896 119.800 0.004 0.000 2.016 270 Q HA -0.128 4.215 4.340 0.006 0.000 0.200 270 Q C 2.303 178.301 176.000 -0.003 0.000 0.978 270 Q CA 2.204 58.007 55.803 0.001 0.000 0.833 270 Q CB -0.949 27.789 28.738 -0.000 0.000 0.895 270 Q HN 0.565 nan 8.270 nan 0.000 0.427 271 T N -0.957 113.594 114.554 -0.005 0.000 2.881 271 T HA 0.007 4.361 4.350 0.006 0.000 0.270 271 T C 1.907 176.599 174.700 -0.014 0.000 1.068 271 T CA 1.267 63.362 62.100 -0.009 0.000 1.131 271 T CB -0.249 68.613 68.868 -0.009 0.000 0.871 271 T HN 0.248 nan 8.240 nan 0.000 0.479 272 A N 2.058 124.868 122.820 -0.017 0.000 2.125 272 A HA -0.001 4.323 4.320 0.006 0.000 0.219 272 A C 2.662 180.236 177.584 -0.016 0.000 1.156 272 A CA 1.917 53.941 52.037 -0.023 0.000 0.671 272 A CB -1.431 17.555 19.000 -0.023 0.000 0.794 272 A HN 0.788 nan 8.150 nan 0.000 0.459 273 T N -1.953 112.596 114.554 -0.009 0.000 2.929 273 T HA -0.072 4.282 4.350 0.006 0.000 0.271 273 T C 1.073 175.768 174.700 -0.007 0.000 1.085 273 T CA 1.522 63.619 62.100 -0.005 0.000 1.125 273 T CB -0.733 68.134 68.868 -0.002 0.000 0.874 273 T HN 0.886 nan 8.240 nan 0.000 0.494 274 V N -1.274 118.634 119.914 -0.010 0.000 3.006 274 V HA 0.507 4.630 4.120 0.006 0.000 0.357 274 V C 0.899 176.983 176.094 -0.016 0.000 1.377 274 V CA -0.195 62.098 62.300 -0.011 0.000 1.198 274 V CB -0.828 30.989 31.823 -0.009 0.000 1.216 274 V HN 0.726 nan 8.190 nan 0.000 0.520 275 S N -0.749 114.938 115.700 -0.021 0.000 3.473 275 S HA -0.286 4.188 4.470 0.006 0.000 0.339 275 S C 0.278 174.859 174.600 -0.032 0.000 1.148 275 S CA 1.328 59.509 58.200 -0.031 0.000 0.969 275 S CB -2.298 60.883 63.200 -0.032 0.000 0.936 275 S HN 0.879 nan 8.310 nan 0.000 0.530 276 R N 0.066 120.550 120.500 -0.027 0.000 2.221 276 R HA 0.537 4.880 4.340 0.006 0.000 0.327 276 R C -0.231 176.048 176.300 -0.034 0.000 1.033 276 R CA -0.694 55.391 56.100 -0.024 0.000 0.887 276 R CB 0.518 30.810 30.300 -0.014 0.000 1.057 276 R HN 0.312 nan 8.270 nan 0.000 0.455 277 I N 3.309 123.854 120.570 -0.041 0.000 2.416 277 I HA 0.083 4.256 4.170 0.006 0.000 0.288 277 I C -0.285 175.787 176.117 -0.075 0.000 1.051 277 I CA 0.261 61.511 61.300 -0.082 0.000 1.375 277 I CB 0.694 38.647 38.000 -0.079 0.000 1.407 277 I HN 0.453 nan 8.210 nan 0.000 0.516 278 N N 5.687 124.308 118.700 -0.132 0.000 2.480 278 N HA 0.437 5.181 4.740 0.006 0.000 0.289 278 N C -1.261 174.191 175.510 -0.097 0.000 1.073 278 N CA -0.467 52.564 53.050 -0.032 0.000 0.885 278 N CB 1.063 39.557 38.487 0.012 0.000 1.421 278 N HN 0.171 nan 8.380 nan 0.000 0.503 279 F N 1.697 121.709 119.950 0.103 0.000 2.427 279 F HA 0.419 4.952 4.527 0.011 0.000 0.352 279 F C 1.260 177.127 175.800 0.112 0.000 1.100 279 F CA -0.564 57.517 58.000 0.134 0.000 1.191 279 F CB 0.322 39.404 39.000 0.135 0.000 1.128 279 F HN 0.469 nan 8.300 nan 0.000 0.533 280 C N 0.194 119.649 119.300 0.259 0.000 3.312 280 C HA 0.756 5.219 4.460 0.006 0.000 0.368 280 C C -0.524 174.539 174.990 0.121 0.000 2.465 280 C CA -0.914 58.199 59.018 0.158 0.000 1.359 280 C CB 1.309 29.101 27.740 0.088 0.000 2.896 280 C HN 0.710 nan 8.230 nan 0.000 0.470 281 D N -0.154 120.241 120.400 -0.009 0.000 2.529 281 D HA 0.345 4.989 4.640 0.006 0.000 0.273 281 D C 0.839 176.912 176.300 -0.378 0.000 1.197 281 D CA -0.568 53.327 54.000 -0.177 0.000 1.070 281 D CB 0.658 41.387 40.800 -0.118 0.000 1.134 281 D HN 0.701 nan 8.370 nan 0.000 0.590 282 E N -0.485 119.388 120.200 -0.546 0.000 2.285 282 E HA -0.094 4.260 4.350 0.006 0.000 0.194 282 E C 0.662 177.142 176.600 -0.200 0.000 0.997 282 E CA 0.559 56.645 56.400 -0.522 0.000 0.845 282 E CB -0.221 29.189 29.700 -0.482 0.000 0.782 282 E HN 0.388 nan 8.360 nan 0.000 0.491 283 N N 0.665 119.280 118.700 -0.141 0.000 2.270 283 N HA 0.096 4.839 4.740 0.006 0.000 0.198 283 N C 0.148 175.628 175.510 -0.050 0.000 1.117 283 N CA 0.098 53.104 53.050 -0.073 0.000 0.845 283 N CB 0.286 38.737 38.487 -0.060 0.000 0.980 283 N HN -0.035 nan 8.380 nan 0.000 0.486 284 A N 0.480 123.272 122.820 -0.047 0.000 2.587 284 A HA 0.240 4.564 4.320 0.006 0.000 0.233 284 A C 0.566 178.136 177.584 -0.024 0.000 1.049 284 A CA -0.311 51.711 52.037 -0.025 0.000 0.754 284 A CB 0.064 19.060 19.000 -0.006 0.000 0.977 284 A HN 0.131 nan 8.150 nan 0.000 0.509 288 P HA 0.528 nan 4.420 nan 0.000 0.284 288 P C -1.048 176.293 177.300 0.067 0.000 1.292 288 P CA -0.593 62.550 63.100 0.071 0.000 0.800 288 P CB 0.464 32.227 31.700 0.105 0.000 1.188 289 I N 0.479 121.081 120.570 0.054 0.000 2.291 289 I HA 0.262 4.436 4.170 0.006 0.000 0.290 289 I C 0.971 177.083 176.117 -0.007 0.000 1.050 289 I CA -0.563 60.741 61.300 0.007 0.000 1.245 289 I CB -0.144 37.853 38.000 -0.004 0.000 1.405 289 I HN 0.369 nan 8.210 nan 0.000 0.478 290 K N 5.996 126.370 120.400 -0.042 0.000 2.297 290 K HA 0.477 4.801 4.320 0.006 0.000 0.286 290 K C -1.143 175.293 176.600 -0.273 0.000 1.053 290 K CA -0.296 55.895 56.287 -0.159 0.000 0.940 290 K CB 1.071 33.514 32.500 -0.096 0.000 1.019 290 K HN 0.380 nan 8.250 nan 0.000 0.475 291 V N 4.077 123.758 119.914 -0.390 0.000 2.409 291 V HA 0.194 4.317 4.120 0.006 0.000 0.290 291 V C -0.634 175.081 176.094 -0.632 0.000 1.017 291 V CA -0.784 61.191 62.300 -0.542 0.000 0.841 291 V CB 1.731 33.203 31.823 -0.585 0.000 1.003 291 V HN 0.811 nan 8.190 nan 0.000 0.426 292 T N 5.844 120.056 114.554 -0.570 0.000 2.758 292 T HA 0.597 4.950 4.350 0.006 0.000 0.285 292 T C -0.475 173.935 174.700 -0.483 0.000 0.981 292 T CA -0.046 61.803 62.100 -0.418 0.000 0.965 292 T CB 0.384 69.109 68.868 -0.239 0.000 0.927 292 T HN 0.293 nan 8.240 nan 0.000 0.448 293 F N 2.105 121.975 119.950 -0.133 0.000 2.411 293 F HA 0.564 5.096 4.527 0.009 0.000 0.350 293 F C 1.201 176.878 175.800 -0.206 0.000 1.114 293 F CA -1.034 56.861 58.000 -0.176 0.000 1.135 293 F CB 0.708 39.618 39.000 -0.150 0.000 1.120 293 F HN 0.464 nan 8.300 nan 0.000 0.495 294 R N 4.852 125.333 120.500 -0.031 0.000 2.233 294 R HA 0.584 4.927 4.340 0.006 0.000 0.334 294 R C -1.030 175.204 176.300 -0.109 0.000 1.037 294 R CA -0.628 55.431 56.100 -0.068 0.000 0.920 294 R CB -0.123 30.143 30.300 -0.056 0.000 1.137 294 R HN 0.842 nan 8.270 nan 0.000 0.492 295 L N 3.510 124.634 121.223 -0.165 0.000 2.334 295 L HA 0.181 4.524 4.340 0.006 0.000 0.286 295 L C 0.762 177.569 176.870 -0.105 0.000 1.108 295 L CA -0.160 54.558 54.840 -0.203 0.000 0.875 295 L CB 0.550 42.443 42.059 -0.277 0.000 1.246 295 L HN 0.838 nan 8.230 nan 0.000 0.439 296 N N 1.770 120.424 118.700 -0.077 0.000 2.081 296 N HA -0.092 4.652 4.740 0.006 0.000 0.191 296 N C 0.945 176.431 175.510 -0.040 0.000 1.053 296 N CA 0.744 53.767 53.050 -0.046 0.000 0.846 296 N CB 0.131 38.601 38.487 -0.029 0.000 1.032 296 N HN 0.481 nan 8.380 nan 0.000 0.431 297 N N 0.495 119.172 118.700 -0.039 0.000 2.553 297 N HA 0.271 5.014 4.740 0.006 0.000 0.298 297 N C -1.600 173.890 175.510 -0.033 0.000 1.596 297 N CA 0.039 53.071 53.050 -0.031 0.000 0.910 297 N CB 0.505 38.979 38.487 -0.023 0.000 1.336 297 N HN 0.147 nan 8.380 nan 0.000 0.497 298 I N 2.063 122.606 120.570 -0.045 0.000 2.468 298 I HA 0.333 4.507 4.170 0.006 0.000 0.285 298 I C -2.190 173.912 176.117 -0.024 0.000 1.039 298 I CA -1.844 59.433 61.300 -0.039 0.000 1.074 298 I CB 2.427 40.390 38.000 -0.061 0.000 1.228 298 I HN -0.073 nan 8.210 nan 0.000 0.436 299 P HA -0.012 nan 4.420 nan 0.000 0.265 299 P C 1.172 178.507 177.300 0.058 0.000 1.193 299 P CA 0.264 63.377 63.100 0.021 0.000 0.765 299 P CB 0.329 32.044 31.700 0.025 0.000 0.823 300 F N 1.701 121.685 119.950 0.057 0.000 2.091 300 F HA -0.226 4.305 4.527 0.006 0.000 0.299 300 F C 2.827 178.721 175.800 0.155 0.000 1.103 300 F CA 2.268 60.336 58.000 0.114 0.000 1.228 300 F CB -1.635 37.415 39.000 0.083 0.000 0.984 300 F HN 0.465 nan 8.300 nan 0.000 0.477 301 S N -1.156 114.602 115.700 0.097 0.000 2.383 301 S HA -0.234 4.239 4.470 0.006 0.000 0.229 301 S C 2.293 176.948 174.600 0.091 0.000 1.030 301 S CA 1.684 59.932 58.200 0.080 0.000 1.002 301 S CB -0.665 62.566 63.200 0.052 0.000 0.829 301 S HN 0.717 nan 8.310 nan 0.000 0.467 302 R N -1.107 119.455 120.500 0.103 0.000 2.119 302 R HA -0.015 4.329 4.340 0.006 0.000 0.222 302 R C 2.068 178.469 176.300 0.168 0.000 1.088 302 R CA 1.246 57.410 56.100 0.106 0.000 0.984 302 R CB -0.458 29.887 30.300 0.075 0.000 0.884 302 R HN 0.517 nan 8.270 nan 0.000 0.447 303 F N 1.362 121.324 119.950 0.019 0.000 2.102 303 F HA -0.213 4.315 4.527 0.002 0.000 0.298 303 F C 1.859 177.707 175.800 0.080 0.000 1.105 303 F CA 1.337 59.354 58.000 0.029 0.000 1.239 303 F CB -0.657 38.337 39.000 -0.010 0.000 0.991 303 F HN 0.050 nan 8.300 nan 0.000 0.474 304 L N 0.922 122.168 121.223 0.038 0.000 1.971 304 L HA -0.283 4.061 4.340 0.006 0.000 0.215 304 L C 1.916 178.732 176.870 -0.091 0.000 1.072 304 L CA 2.462 57.255 54.840 -0.079 0.000 0.758 304 L CB -1.203 40.864 42.059 0.014 0.000 0.889 304 L HN 0.073 nan 8.230 nan 0.000 0.433 305 D N -2.061 118.332 120.400 -0.012 0.000 2.351 305 D HA -0.213 4.430 4.640 0.006 0.000 0.216 305 D C 1.775 178.073 176.300 -0.002 0.000 0.968 305 D CA 1.138 55.131 54.000 -0.011 0.000 0.899 305 D CB -0.141 40.672 40.800 0.021 0.000 0.907 305 D HN 0.599 nan 8.370 nan 0.000 0.514 306 Y N 0.128 120.348 120.300 -0.133 0.000 2.347 306 Y HA -0.009 4.542 4.550 0.002 0.000 0.294 306 Y C 1.801 177.585 175.900 -0.194 0.000 1.117 306 Y CA 0.797 58.821 58.100 -0.127 0.000 1.184 306 Y CB 0.284 38.700 38.460 -0.075 0.000 1.047 306 Y HN -0.170 nan 8.280 nan 0.000 0.546 307 I N -0.148 120.251 120.570 -0.284 0.000 2.685 307 I HA 0.167 4.341 4.170 0.006 0.000 0.251 307 I C 0.990 176.924 176.117 -0.305 0.000 1.102 307 I CA 0.926 62.005 61.300 -0.367 0.000 1.442 307 I CB -1.089 36.640 38.000 -0.452 0.000 1.194 307 I HN 0.170 nan 8.210 nan 0.000 0.448 308 A N 3.582 126.256 122.820 -0.244 0.000 3.204 308 A HA 0.489 4.813 4.320 0.006 0.000 0.327 308 A C -2.400 175.104 177.584 -0.132 0.000 0.998 308 A CA -1.222 50.705 52.037 -0.184 0.000 0.891 308 A CB -0.445 18.455 19.000 -0.167 0.000 1.061 308 A HN 0.010 nan 8.150 nan 0.000 0.478 309 P HA 0.063 nan 4.420 nan 0.000 0.271 309 P C -0.088 177.170 177.300 -0.070 0.000 1.244 309 P CA 0.145 63.195 63.100 -0.082 0.000 0.793 309 P CB 0.785 32.437 31.700 -0.079 0.000 0.984 310 E N -0.543 119.627 120.200 -0.050 0.000 2.392 310 E HA 0.073 4.427 4.350 0.006 0.000 0.256 310 E C 0.040 176.614 176.600 -0.043 0.000 1.145 310 E CA -0.161 56.213 56.400 -0.043 0.000 0.929 310 E CB -0.268 29.414 29.700 -0.030 0.000 0.998 310 E HN 0.350 nan 8.360 nan 0.000 0.442 311 T N 3.584 118.115 114.554 -0.038 0.000 2.358 311 T HA -0.170 4.183 4.350 0.006 0.000 0.201 311 T C -0.085 174.595 174.700 -0.035 0.000 1.175 311 T CA 0.814 62.892 62.100 -0.035 0.000 3.159 311 T CB -0.890 67.961 68.868 -0.028 0.000 0.877 311 T HN 0.509 nan 8.240 nan 0.000 0.323 312 K N 0.933 121.308 120.400 -0.041 0.000 3.071 312 K HA -0.203 4.121 4.320 0.006 0.000 0.262 312 K C 0.008 176.587 176.600 -0.035 0.000 0.977 312 K CA 0.772 57.035 56.287 -0.040 0.000 0.721 312 K CB -0.977 31.504 32.500 -0.033 0.000 1.293 312 K HN 0.654 nan 8.250 nan 0.000 0.475 313 D N -0.235 120.143 120.400 -0.037 0.000 2.487 313 D HA 0.266 4.909 4.640 0.006 0.000 0.262 313 D C 0.851 177.133 176.300 -0.030 0.000 1.130 313 D CA -0.047 53.936 54.000 -0.029 0.000 1.038 313 D CB 0.823 41.608 40.800 -0.025 0.000 1.142 313 D HN 0.212 nan 8.370 nan 0.000 0.575 314 G N 0.485 109.272 108.800 -0.021 0.000 2.228 314 G HA2 -0.113 3.850 3.960 0.006 0.000 0.242 314 G HA3 -0.113 3.850 3.960 0.006 0.000 0.242 314 G C 0.101 174.987 174.900 -0.023 0.000 0.987 314 G CA 0.393 45.483 45.100 -0.016 0.000 0.893 314 G HN 0.370 nan 8.290 nan 0.000 0.418 315 R N 3.453 123.939 120.500 -0.024 0.000 2.435 315 R HA 0.449 4.793 4.340 0.006 0.000 0.308 315 R C -1.902 174.391 176.300 -0.011 0.000 0.975 315 R CA -1.455 54.622 56.100 -0.039 0.000 0.867 315 R CB 1.630 31.890 30.300 -0.066 0.000 1.171 315 R HN 0.566 nan 8.270 nan 0.000 0.470 316 P HA 0.387 nan 4.420 nan 0.000 0.281 316 P C -0.962 176.415 177.300 0.127 0.000 1.281 316 P CA -0.512 62.639 63.100 0.086 0.000 0.811 316 P CB 1.523 33.306 31.700 0.138 0.000 1.154 317 V N 0.000 120.012 119.914 0.163 0.000 2.409 317 V HA 0.000 4.124 4.120 0.006 0.000 0.244 317 V CA 0.000 62.424 62.300 0.207 0.000 1.235 317 V CB 0.000 31.886 31.823 0.105 0.000 1.184 317 V HN 0.000 nan 8.190 nan 0.000 0.556