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 3kmz_1_A DATA FIRST_RESID 181 DATA SEQUENCE TPEVGELIEK VRKAHQETFP ALCQLGKYTT NNSSEQRVSL DIDLWDKFSE DATA SEQUENCE LSTKCIIKTV EFAKQLPGFT TLTIADQITL LKAACLDILI LRICTRYTPE DATA SEQUENCE QDTMTFSDGL TLNRTQMHNA GFGPLTDLVF AFANQLLPLE MDDAETGLLS DATA SEQUENCE AICLICGDRQ DLEQPDRVDM LQEPLLEALK VYVRKRRPSR PHMFPKMLMK DATA SEQUENCE ITDLRSISAK GAERVITLKM E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 181 T HA 0.000 nan 4.350 nan 0.000 0.228 181 T C 0.000 174.706 174.700 0.009 0.000 1.109 181 T CA 0.000 62.103 62.100 0.006 0.000 1.349 181 T CB 0.000 68.871 68.868 0.005 0.000 0.612 182 P HA 0.039 nan 4.420 nan 0.000 0.217 182 P C 0.973 178.277 177.300 0.007 0.000 1.150 182 P CA 1.244 64.349 63.100 0.009 0.000 0.832 182 P CB 0.021 31.725 31.700 0.006 0.000 0.787 183 E N -0.802 119.401 120.200 0.005 0.000 2.150 183 E HA -0.082 4.269 4.350 0.001 0.000 0.193 183 E C 1.963 178.565 176.600 0.002 0.000 0.985 183 E CA 0.687 57.089 56.400 0.003 0.000 0.814 183 E CB -1.138 28.563 29.700 0.002 0.000 0.752 183 E HN 0.059 nan 8.360 nan 0.000 0.466 184 V N 0.425 120.342 119.914 0.004 0.000 2.407 184 V HA -0.091 4.030 4.120 0.001 0.000 0.245 184 V C 2.235 178.335 176.094 0.010 0.000 1.041 184 V CA 1.847 64.150 62.300 0.005 0.000 1.040 184 V CB -0.956 30.872 31.823 0.007 0.000 0.671 184 V HN 0.427 nan 8.190 nan 0.000 0.455 185 G N -0.459 108.352 108.800 0.018 0.000 2.440 185 G HA2 -0.268 3.693 3.960 0.001 0.000 0.218 185 G HA3 -0.268 3.693 3.960 0.001 0.000 0.218 185 G C 1.459 176.365 174.900 0.009 0.000 1.154 185 G CA 1.012 46.127 45.100 0.024 0.000 0.767 185 G HN 0.556 nan 8.290 nan 0.000 0.552 186 E N -0.473 119.730 120.200 0.005 0.000 2.077 186 E HA -0.112 4.238 4.350 0.001 0.000 0.193 186 E C 2.405 179.000 176.600 -0.008 0.000 0.989 186 E CA 0.857 57.257 56.400 0.000 0.000 0.800 186 E CB -0.177 29.524 29.700 0.001 0.000 0.746 186 E HN 0.347 nan 8.360 nan 0.000 0.452 187 L N 1.073 122.289 121.223 -0.011 0.000 2.056 187 L HA -0.132 4.208 4.340 0.001 0.000 0.207 187 L C 2.031 178.880 176.870 -0.035 0.000 1.078 187 L CA 1.465 56.294 54.840 -0.019 0.000 0.749 187 L CB -0.272 41.778 42.059 -0.015 0.000 0.901 187 L HN 0.105 nan 8.230 nan 0.000 0.433 188 I N -0.532 120.008 120.570 -0.049 0.000 2.226 188 I HA -0.270 3.901 4.170 0.001 0.000 0.245 188 I C 2.472 178.534 176.117 -0.092 0.000 1.100 188 I CA 1.400 62.633 61.300 -0.110 0.000 1.374 188 I CB -0.300 37.606 38.000 -0.157 0.000 1.057 188 I HN 0.312 nan 8.210 nan 0.000 0.413 189 E N 1.418 121.591 120.200 -0.045 0.000 2.077 189 E HA -0.199 4.151 4.350 0.001 0.000 0.193 189 E C 2.071 178.667 176.600 -0.008 0.000 0.989 189 E CA 1.499 57.887 56.400 -0.020 0.000 0.800 189 E CB -0.010 29.689 29.700 -0.001 0.000 0.746 189 E HN 0.276 nan 8.360 nan 0.000 0.452 190 K N -0.545 119.849 120.400 -0.011 0.000 2.097 190 K HA -0.085 4.236 4.320 0.001 0.000 0.206 190 K C 2.055 178.654 176.600 -0.001 0.000 1.049 190 K CA 1.385 57.667 56.287 -0.008 0.000 0.933 190 K CB -0.031 32.457 32.500 -0.019 0.000 0.717 190 K HN 0.048 nan 8.250 nan 0.000 0.442 191 V N 1.090 121.000 119.914 -0.006 0.000 2.407 191 V HA -0.158 3.962 4.120 0.001 0.000 0.245 191 V C 2.358 178.521 176.094 0.115 0.000 1.041 191 V CA 1.295 63.614 62.300 0.032 0.000 1.040 191 V CB -0.456 31.371 31.823 0.006 0.000 0.671 191 V HN 0.296 nan 8.190 nan 0.000 0.455 192 R N 0.624 121.150 120.500 0.043 0.000 2.096 192 R HA -0.265 4.076 4.340 0.001 0.000 0.240 192 R C 2.412 178.790 176.300 0.129 0.000 1.139 192 R CA 2.380 58.521 56.100 0.069 0.000 0.952 192 R CB -0.247 30.051 30.300 -0.004 0.000 0.854 192 R HN 0.464 nan 8.270 nan 0.000 0.436 193 K N -0.260 120.192 120.400 0.087 0.000 2.057 193 K HA -0.099 4.221 4.320 0.001 0.000 0.207 193 K C 1.967 178.639 176.600 0.119 0.000 1.049 193 K CA 1.384 57.720 56.287 0.081 0.000 0.931 193 K CB -0.186 32.341 32.500 0.046 0.000 0.714 193 K HN 0.265 nan 8.250 nan 0.000 0.440 194 A N 0.487 123.395 122.820 0.147 0.000 1.892 194 A HA -0.268 4.053 4.320 0.001 0.000 0.218 194 A C 2.021 179.873 177.584 0.448 0.000 1.188 194 A CA 2.187 54.354 52.037 0.217 0.000 0.631 194 A CB -1.033 18.007 19.000 0.068 0.000 0.822 194 A HN 0.627 nan 8.150 nan 0.000 0.447 195 H N -0.549 118.741 119.070 0.366 0.000 2.326 195 H HA -0.077 4.480 4.556 0.001 0.000 0.301 195 H C 2.168 177.565 175.328 0.116 0.000 1.081 195 H CA 2.192 58.322 56.048 0.136 0.000 1.334 195 H CB -0.260 29.507 29.762 0.008 0.000 1.385 195 H HN 0.587 nan 8.280 nan 0.000 0.504 196 Q N -0.123 119.704 119.800 0.044 0.000 2.084 196 Q HA -0.176 4.164 4.340 0.001 0.000 0.202 196 Q C 2.159 178.143 176.000 -0.028 0.000 0.978 196 Q CA 1.723 57.511 55.803 -0.025 0.000 0.844 196 Q CB -0.057 28.707 28.738 0.044 0.000 0.898 196 Q HN 0.825 nan 8.270 nan 0.000 0.426 197 E N 0.028 120.243 120.200 0.025 0.000 2.418 197 E HA -0.102 4.249 4.350 0.001 0.000 0.197 197 E C 1.088 177.703 176.600 0.025 0.000 1.026 197 E CA 1.458 57.872 56.400 0.023 0.000 0.862 197 E CB 0.054 29.778 29.700 0.039 0.000 0.799 197 E HN 0.281 nan 8.360 nan 0.000 0.518 198 T N -2.544 112.031 114.554 0.034 0.000 3.084 198 T HA 0.247 4.598 4.350 0.001 0.000 0.270 198 T C -0.280 174.463 174.700 0.073 0.000 1.008 198 T CA -0.614 61.520 62.100 0.056 0.000 0.900 198 T CB -0.169 68.772 68.868 0.122 0.000 1.084 198 T HN 0.178 nan 8.240 nan 0.000 0.538 199 F N 1.996 121.800 119.950 -0.243 0.000 3.152 199 F HA 0.438 4.966 4.527 0.001 0.000 0.367 199 F C -3.040 172.617 175.800 -0.238 0.000 1.272 199 F CA -1.946 55.880 58.000 -0.290 0.000 1.172 199 F CB 1.561 40.252 39.000 -0.515 0.000 1.552 199 F HN -0.120 nan 8.300 nan 0.000 0.616 200 P HA 0.193 nan 4.420 nan 0.000 0.266 200 P C -0.697 176.378 177.300 -0.375 0.000 1.195 200 P CA -0.030 62.867 63.100 -0.339 0.000 0.768 200 P CB 0.807 32.336 31.700 -0.284 0.000 0.838 201 A N 2.680 125.398 122.820 -0.171 0.000 2.445 201 A HA 0.063 4.384 4.320 0.001 0.000 0.242 201 A C 1.350 178.868 177.584 -0.110 0.000 1.075 201 A CA -0.297 51.686 52.037 -0.089 0.000 0.777 201 A CB -0.343 18.643 19.000 -0.023 0.000 1.013 201 A HN 0.642 nan 8.150 nan 0.000 0.493 202 L N 3.102 124.279 121.223 -0.076 0.000 2.051 202 L HA -0.239 4.102 4.340 0.001 0.000 0.214 202 L C 2.581 179.422 176.870 -0.049 0.000 1.076 202 L CA 2.904 57.703 54.840 -0.068 0.000 0.758 202 L CB -1.117 40.919 42.059 -0.038 0.000 0.890 202 L HN 0.921 nan 8.230 nan 0.000 0.433 203 C N -1.992 117.289 119.300 -0.032 0.000 2.432 203 C HA -0.099 4.361 4.460 0.001 0.000 0.282 203 C C 2.249 177.224 174.990 -0.025 0.000 1.388 203 C CA 0.385 59.390 59.018 -0.021 0.000 1.777 203 C CB -1.594 26.140 27.740 -0.010 0.000 1.882 203 C HN 0.627 nan 8.230 nan 0.000 0.520 204 Q N -0.163 119.614 119.800 -0.039 0.000 2.451 204 Q HA 0.235 4.575 4.340 0.001 0.000 0.206 204 Q C -0.153 175.823 176.000 -0.040 0.000 0.947 204 Q CA 0.201 55.981 55.803 -0.039 0.000 0.937 204 Q CB 0.151 28.858 28.738 -0.051 0.000 1.025 204 Q HN 0.503 nan 8.270 nan 0.000 0.511 205 L N -0.558 120.640 121.223 -0.042 0.000 2.344 205 L HA 0.432 4.772 4.340 0.001 0.000 0.272 205 L C 0.512 177.385 176.870 0.005 0.000 1.035 205 L CA -0.326 54.498 54.840 -0.027 0.000 0.807 205 L CB 1.395 43.424 42.059 -0.049 0.000 1.237 205 L HN -0.109 nan 8.230 nan 0.000 0.442 206 G N 2.099 110.920 108.800 0.036 0.000 2.546 206 G HA2 0.250 4.211 3.960 0.001 0.000 0.320 206 G HA3 0.250 4.211 3.960 0.001 0.000 0.320 206 G C -0.057 174.917 174.900 0.124 0.000 0.984 206 G CA -0.502 44.638 45.100 0.066 0.000 1.183 206 G HN 0.529 nan 8.290 nan 0.000 0.443 207 K N 1.764 122.208 120.400 0.074 0.000 2.416 207 K HA 0.218 4.539 4.320 0.001 0.000 0.283 207 K C -0.605 176.076 176.600 0.134 0.000 1.037 207 K CA 0.219 56.538 56.287 0.053 0.000 0.995 207 K CB 0.482 32.984 32.500 0.005 0.000 0.938 207 K HN 0.712 nan 8.250 nan 0.000 0.475 208 Y N -0.932 119.381 120.300 0.022 0.000 2.512 208 Y HA 0.516 5.066 4.550 0.001 0.000 0.348 208 Y C -0.288 175.634 175.900 0.038 0.000 0.990 208 Y CA -1.170 56.944 58.100 0.023 0.000 1.033 208 Y CB 1.280 39.750 38.460 0.016 0.000 1.259 208 Y HN 0.587 nan 8.280 nan 0.000 0.461 209 T N -0.677 113.936 114.554 0.098 0.000 2.919 209 T HA 0.787 5.137 4.350 0.001 0.000 0.282 209 T C -0.617 174.149 174.700 0.110 0.000 1.020 209 T CA -0.620 61.499 62.100 0.031 0.000 0.994 209 T CB 1.766 70.654 68.868 0.034 0.000 1.180 209 T HN 0.989 nan 8.240 nan 0.000 0.566 210 T N -0.230 114.367 114.554 0.072 0.000 2.889 210 T HA 0.389 4.739 4.350 0.001 0.000 0.315 210 T C -0.081 174.653 174.700 0.057 0.000 1.291 210 T CA -0.557 61.593 62.100 0.083 0.000 1.028 210 T CB 1.291 70.217 68.868 0.096 0.000 1.235 210 T HN 0.786 nan 8.240 nan 0.000 0.491 211 N N 2.400 121.130 118.700 0.050 0.000 2.336 211 N HA 0.059 4.800 4.740 0.001 0.000 0.189 211 N C 0.249 175.780 175.510 0.035 0.000 1.113 211 N CA -0.176 52.897 53.050 0.038 0.000 0.858 211 N CB -0.368 38.138 38.487 0.031 0.000 0.970 211 N HN 0.449 nan 8.380 nan 0.000 0.471 212 N N 1.350 120.075 118.700 0.042 0.000 2.440 212 N HA -0.023 4.717 4.740 0.001 0.000 0.265 212 N C -0.512 175.021 175.510 0.038 0.000 1.239 212 N CA 0.498 53.572 53.050 0.040 0.000 0.909 212 N CB -0.040 38.475 38.487 0.047 0.000 1.066 212 N HN 0.200 nan 8.380 nan 0.000 0.474 213 S N 0.827 116.546 115.700 0.032 0.000 3.641 213 S HA -0.188 4.282 4.470 0.001 0.000 0.346 213 S C 1.009 175.623 174.600 0.024 0.000 1.074 213 S CA 0.927 59.145 58.200 0.029 0.000 1.026 213 S CB -2.200 61.024 63.200 0.039 0.000 0.908 213 S HN 0.850 nan 8.310 nan 0.000 0.479 214 S N 0.190 115.902 115.700 0.019 0.000 2.503 214 S HA 0.005 4.476 4.470 0.001 0.000 0.217 214 S C 1.719 176.318 174.600 -0.001 0.000 0.999 214 S CA 0.163 58.370 58.200 0.013 0.000 0.914 214 S CB 0.032 63.243 63.200 0.018 0.000 0.782 214 S HN 0.685 nan 8.310 nan 0.000 0.520 215 E N 2.352 122.550 120.200 -0.002 0.000 2.047 215 E HA -0.139 4.212 4.350 0.001 0.000 0.191 215 E C 1.003 177.589 176.600 -0.025 0.000 0.987 215 E CA 0.889 57.283 56.400 -0.010 0.000 0.799 215 E CB -0.498 29.198 29.700 -0.006 0.000 0.752 215 E HN 0.924 nan 8.360 nan 0.000 0.449 216 Q N -0.683 119.098 119.800 -0.032 0.000 2.534 216 Q HA 0.507 4.848 4.340 0.001 0.000 0.290 216 Q C -1.037 174.914 176.000 -0.081 0.000 0.991 216 Q CA -0.976 54.792 55.803 -0.058 0.000 0.783 216 Q CB 1.416 30.124 28.738 -0.049 0.000 1.470 216 Q HN -0.173 nan 8.270 nan 0.000 0.406 217 R N 0.559 120.966 120.500 -0.155 0.000 2.491 217 R HA 0.472 4.813 4.340 0.001 0.000 0.283 217 R C -0.056 176.171 176.300 -0.121 0.000 1.072 217 R CA -0.036 55.905 56.100 -0.266 0.000 1.048 217 R CB 1.088 31.021 30.300 -0.611 0.000 0.983 217 R HN 0.549 nan 8.270 nan 0.000 0.450 218 V N -1.142 118.772 119.914 -0.001 0.000 3.160 218 V HA 0.303 4.424 4.120 0.001 0.000 0.310 218 V C 1.135 177.320 176.094 0.151 0.000 1.181 218 V CA -0.505 61.825 62.300 0.050 0.000 1.047 218 V CB 1.863 33.703 31.823 0.028 0.000 1.068 218 V HN 0.862 nan 8.190 nan 0.000 0.441 219 S N 1.322 117.067 115.700 0.076 0.000 2.370 219 S HA 0.020 4.491 4.470 0.001 0.000 0.226 219 S C 0.318 174.891 174.600 -0.046 0.000 1.033 219 S CA 1.893 60.109 58.200 0.027 0.000 1.011 219 S CB -0.453 62.733 63.200 -0.024 0.000 0.852 219 S HN 1.318 nan 8.310 nan 0.000 0.457 220 L N 0.409 121.609 121.223 -0.038 0.000 2.592 220 L HA 0.551 4.891 4.340 0.001 0.000 0.258 220 L C -2.141 174.726 176.870 -0.005 0.000 0.926 220 L CA -0.363 54.433 54.840 -0.073 0.000 0.885 220 L CB 2.214 44.164 42.059 -0.183 0.000 1.380 220 L HN 0.158 nan 8.230 nan 0.000 0.415 221 D N 2.861 123.282 120.400 0.036 0.000 2.233 221 D HA 0.387 5.027 4.640 0.001 0.000 0.240 221 D C 1.418 177.789 176.300 0.120 0.000 1.074 221 D CA -0.336 53.703 54.000 0.065 0.000 0.838 221 D CB 1.098 41.938 40.800 0.065 0.000 1.124 221 D HN 0.552 nan 8.370 nan 0.000 0.475 222 I N 0.633 121.269 120.570 0.110 0.000 2.315 222 I HA -0.062 4.109 4.170 0.001 0.000 0.248 222 I C 0.883 177.097 176.117 0.162 0.000 1.117 222 I CA 0.743 62.141 61.300 0.164 0.000 1.404 222 I CB -0.099 37.971 38.000 0.116 0.000 1.071 222 I HN 0.255 nan 8.210 nan 0.000 0.419 223 D N 1.934 122.397 120.400 0.105 0.000 2.084 223 D HA -0.081 4.560 4.640 0.001 0.000 0.194 223 D C 2.465 178.812 176.300 0.078 0.000 0.990 223 D CA 1.456 55.502 54.000 0.076 0.000 0.826 223 D CB -0.236 40.597 40.800 0.056 0.000 0.971 223 D HN 0.396 nan 8.370 nan 0.000 0.453 224 L N -0.051 121.231 121.223 0.097 0.000 2.093 224 L HA -0.115 4.225 4.340 0.001 0.000 0.208 224 L C 2.560 179.521 176.870 0.151 0.000 1.085 224 L CA 0.827 55.723 54.840 0.092 0.000 0.755 224 L CB -0.386 41.722 42.059 0.081 0.000 0.904 224 L HN 0.285 nan 8.230 nan 0.000 0.435 225 W N 1.894 123.201 121.300 0.011 0.000 2.381 225 W HA -0.255 4.406 4.660 0.000 0.000 0.301 225 W C 1.994 178.565 176.519 0.087 0.000 1.205 225 W CA 1.904 59.278 57.345 0.048 0.000 1.285 225 W CB -0.087 29.383 29.460 0.016 0.000 1.133 225 W HN 0.297 nan 8.180 nan 0.000 0.521 226 D N 0.524 120.895 120.400 -0.049 0.000 2.104 226 D HA -0.241 4.399 4.640 0.001 0.000 0.194 226 D C 2.121 178.300 176.300 -0.202 0.000 0.994 226 D CA 2.489 56.384 54.000 -0.175 0.000 0.830 226 D CB -0.114 40.664 40.800 -0.037 0.000 0.959 226 D HN 0.085 nan 8.370 nan 0.000 0.452 227 K N -0.848 119.478 120.400 -0.122 0.000 2.025 227 K HA -0.110 4.210 4.320 0.001 0.000 0.207 227 K C 2.119 178.563 176.600 -0.260 0.000 1.049 227 K CA 0.958 57.147 56.287 -0.164 0.000 0.933 227 K CB -0.377 32.045 32.500 -0.129 0.000 0.714 227 K HN 0.194 nan 8.250 nan 0.000 0.438 228 F N 2.035 121.755 119.950 -0.382 0.000 2.134 228 F HA -0.235 4.292 4.527 0.001 0.000 0.299 228 F C 2.238 177.802 175.800 -0.393 0.000 1.097 228 F CA 1.423 59.185 58.000 -0.396 0.000 1.264 228 F CB -0.157 38.747 39.000 -0.160 0.000 1.001 228 F HN -0.108 nan 8.300 nan 0.000 0.479 229 S N -0.061 115.363 115.700 -0.461 0.000 2.359 229 S HA -0.274 4.197 4.470 0.001 0.000 0.224 229 S C 2.000 176.371 174.600 -0.382 0.000 1.035 229 S CA 1.536 59.377 58.200 -0.599 0.000 1.018 229 S CB -0.550 62.137 63.200 -0.856 0.000 0.876 229 S HN 0.589 nan 8.310 nan 0.000 0.448 230 E N 0.906 120.916 120.200 -0.318 0.000 2.038 230 E HA -0.165 4.186 4.350 0.001 0.000 0.195 230 E C 2.058 178.532 176.600 -0.210 0.000 1.000 230 E CA 1.106 57.375 56.400 -0.219 0.000 0.803 230 E CB -0.206 29.389 29.700 -0.176 0.000 0.750 230 E HN 0.423 nan 8.360 nan 0.000 0.448 231 L N 0.557 121.615 121.223 -0.275 0.000 2.046 231 L HA -0.166 4.175 4.340 0.001 0.000 0.208 231 L C 2.746 179.500 176.870 -0.193 0.000 1.077 231 L CA 1.185 55.884 54.840 -0.235 0.000 0.747 231 L CB -0.303 41.540 42.059 -0.361 0.000 0.896 231 L HN 0.106 nan 8.230 nan 0.000 0.432 232 S N -0.821 114.686 115.700 -0.322 0.000 2.368 232 S HA -0.179 4.292 4.470 0.001 0.000 0.225 232 S C 2.008 176.526 174.600 -0.135 0.000 1.030 232 S CA 1.808 59.854 58.200 -0.257 0.000 0.999 232 S CB -0.377 62.588 63.200 -0.392 0.000 0.844 232 S HN 0.449 nan 8.310 nan 0.000 0.459 233 T N 2.427 116.896 114.554 -0.142 0.000 2.684 233 T HA -0.125 4.225 4.350 0.001 0.000 0.267 233 T C 1.775 176.444 174.700 -0.053 0.000 1.036 233 T CA 1.334 63.384 62.100 -0.084 0.000 1.148 233 T CB -0.275 68.539 68.868 -0.090 0.000 0.863 233 T HN 0.406 nan 8.240 nan 0.000 0.436 234 K N 0.069 120.433 120.400 -0.059 0.000 2.103 234 K HA -0.067 4.253 4.320 0.001 0.000 0.207 234 K C 2.654 179.254 176.600 -0.001 0.000 1.048 234 K CA 1.147 57.417 56.287 -0.028 0.000 0.930 234 K CB -0.471 32.010 32.500 -0.032 0.000 0.716 234 K HN 0.325 nan 8.250 nan 0.000 0.444 235 C N 0.877 120.179 119.300 0.003 0.000 2.450 235 C HA 0.008 4.468 4.460 0.001 0.000 0.279 235 C C 2.405 177.407 174.990 0.020 0.000 1.335 235 C CA 0.172 59.214 59.018 0.040 0.000 1.749 235 C CB -0.794 26.987 27.740 0.068 0.000 1.963 235 C HN 0.366 nan 8.230 nan 0.000 0.501 236 I N 0.909 121.480 120.570 0.000 0.000 2.163 236 I HA -0.209 3.961 4.170 0.001 0.000 0.243 236 I C 2.287 178.415 176.117 0.018 0.000 1.085 236 I CA 1.435 62.739 61.300 0.006 0.000 1.347 236 I CB -0.440 37.561 38.000 0.002 0.000 1.044 236 I HN 0.241 nan 8.210 nan 0.000 0.408 237 I N 0.617 121.196 120.570 0.015 0.000 2.226 237 I HA -0.240 3.930 4.170 0.001 0.000 0.245 237 I C 2.446 178.584 176.117 0.035 0.000 1.100 237 I CA 1.547 62.860 61.300 0.022 0.000 1.374 237 I CB -1.279 36.729 38.000 0.013 0.000 1.057 237 I HN 0.250 nan 8.210 nan 0.000 0.413 238 K N 0.359 120.784 120.400 0.041 0.000 2.148 238 K HA -0.081 4.239 4.320 0.001 0.000 0.204 238 K C 2.046 178.698 176.600 0.087 0.000 1.050 238 K CA 1.254 57.578 56.287 0.062 0.000 0.942 238 K CB -0.474 32.069 32.500 0.071 0.000 0.724 238 K HN 0.337 nan 8.250 nan 0.000 0.446 239 T N 1.321 115.914 114.554 0.064 0.000 2.777 239 T HA -0.068 4.282 4.350 0.001 0.000 0.266 239 T C 2.114 176.877 174.700 0.105 0.000 1.040 239 T CA 0.948 63.100 62.100 0.087 0.000 1.141 239 T CB -0.153 68.727 68.868 0.021 0.000 0.868 239 T HN -0.102 nan 8.240 nan 0.000 0.444 240 V N 1.741 121.685 119.914 0.050 0.000 2.287 240 V HA -0.232 3.889 4.120 0.001 0.000 0.248 240 V C 2.485 178.578 176.094 -0.003 0.000 1.053 240 V CA 1.823 64.134 62.300 0.018 0.000 1.027 240 V CB -0.647 31.200 31.823 0.039 0.000 0.646 240 V HN 0.552 nan 8.190 nan 0.000 0.447 241 E N -0.583 119.640 120.200 0.038 0.000 2.085 241 E HA -0.264 4.086 4.350 0.001 0.000 0.194 241 E C 2.010 178.628 176.600 0.030 0.000 0.994 241 E CA 1.730 58.151 56.400 0.035 0.000 0.801 241 E CB -0.312 29.419 29.700 0.052 0.000 0.743 241 E HN 0.681 nan 8.360 nan 0.000 0.453 242 F N 1.512 121.417 119.950 -0.076 0.000 2.095 242 F HA -0.259 4.269 4.527 0.001 0.000 0.298 242 F C 2.249 177.940 175.800 -0.182 0.000 1.104 242 F CA 1.558 59.505 58.000 -0.088 0.000 1.232 242 F CB -0.224 38.742 39.000 -0.057 0.000 0.987 242 F HN -0.030 nan 8.300 nan 0.000 0.475 243 A N 0.553 123.087 122.820 -0.477 0.000 1.908 243 A HA -0.252 4.068 4.320 0.001 0.000 0.218 243 A C 2.175 179.279 177.584 -0.801 0.000 1.181 243 A CA 2.093 53.550 52.037 -0.967 0.000 0.627 243 A CB -0.786 17.466 19.000 -1.247 0.000 0.818 243 A HN 0.532 nan 8.150 nan 0.000 0.445 244 K N -0.582 119.605 120.400 -0.355 0.000 2.209 244 K HA -0.101 4.219 4.320 0.001 0.000 0.204 244 K C 1.868 178.423 176.600 -0.074 0.000 1.048 244 K CA 1.174 57.425 56.287 -0.059 0.000 0.940 244 K CB -0.047 32.461 32.500 0.014 0.000 0.729 244 K HN 0.454 nan 8.250 nan 0.000 0.451 245 Q N 0.393 120.090 119.800 -0.170 0.000 2.432 245 Q HA 0.073 4.414 4.340 0.001 0.000 0.205 245 Q C 0.311 176.204 176.000 -0.178 0.000 0.945 245 Q CA 0.409 56.130 55.803 -0.137 0.000 0.924 245 Q CB 0.152 28.826 28.738 -0.106 0.000 1.016 245 Q HN 0.341 nan 8.270 nan 0.000 0.503 246 L N 3.059 124.114 121.223 -0.280 0.000 2.360 246 L HA 0.183 4.523 4.340 0.001 0.000 0.276 246 L C -2.053 174.785 176.870 -0.053 0.000 1.121 246 L CA -1.845 52.863 54.840 -0.221 0.000 0.845 246 L CB 0.019 41.877 42.059 -0.334 0.000 1.143 246 L HN -0.201 nan 8.230 nan 0.000 0.452 247 P HA -0.020 nan 4.420 nan 0.000 0.258 247 P C 0.890 178.208 177.300 0.030 0.000 1.172 247 P CA 0.973 64.073 63.100 -0.000 0.000 0.762 247 P CB 0.692 32.387 31.700 -0.008 0.000 0.764 248 G N 2.923 111.745 108.800 0.036 0.000 2.284 248 G HA2 -0.400 3.560 3.960 0.001 0.000 0.247 248 G HA3 -0.400 3.560 3.960 0.001 0.000 0.247 248 G C 0.928 175.856 174.900 0.046 0.000 1.012 248 G CA 0.250 45.368 45.100 0.030 0.000 0.618 248 G HN 0.488 nan 8.290 nan 0.000 0.521 249 F N 2.813 122.731 119.950 -0.055 0.000 2.065 249 F HA -0.112 4.415 4.527 0.001 0.000 0.298 249 F C 2.939 178.716 175.800 -0.039 0.000 1.112 249 F CA 3.293 61.260 58.000 -0.054 0.000 1.212 249 F CB -0.412 38.538 39.000 -0.082 0.000 0.975 249 F HN 0.365 nan 8.300 nan 0.000 0.476 250 T N -3.266 111.341 114.554 0.088 0.000 3.163 250 T HA -0.083 4.268 4.350 0.001 0.000 0.260 250 T C 1.654 176.315 174.700 -0.065 0.000 1.156 250 T CA 1.026 63.128 62.100 0.003 0.000 1.072 250 T CB -1.156 67.757 68.868 0.075 0.000 0.937 250 T HN 0.476 nan 8.240 nan 0.000 0.528 251 T N -0.167 114.342 114.554 -0.075 0.000 3.067 251 T HA 0.314 4.664 4.350 0.001 0.000 0.257 251 T C 0.787 175.422 174.700 -0.108 0.000 1.105 251 T CA -0.355 61.703 62.100 -0.071 0.000 1.104 251 T CB -0.571 68.270 68.868 -0.044 0.000 0.925 251 T HN 0.390 nan 8.240 nan 0.000 0.498 252 L N 2.997 124.108 121.223 -0.187 0.000 2.473 252 L HA 0.306 4.647 4.340 0.001 0.000 0.268 252 L C 1.318 178.079 176.870 -0.181 0.000 1.215 252 L CA -0.718 53.995 54.840 -0.212 0.000 0.823 252 L CB 0.124 41.972 42.059 -0.352 0.000 1.099 252 L HN 0.277 nan 8.230 nan 0.000 0.483 253 T N -1.768 112.703 114.554 -0.139 0.000 2.855 253 T HA 0.071 4.422 4.350 0.001 0.000 0.314 253 T C 1.119 175.748 174.700 -0.118 0.000 1.077 253 T CA -0.466 61.572 62.100 -0.102 0.000 1.095 253 T CB 0.764 69.590 68.868 -0.071 0.000 0.987 253 T HN 0.392 nan 8.240 nan 0.000 0.546 254 I N 2.165 122.689 120.570 -0.077 0.000 2.208 254 I HA -0.076 4.095 4.170 0.001 0.000 0.245 254 I C 2.784 178.870 176.117 -0.051 0.000 1.097 254 I CA 1.963 63.228 61.300 -0.058 0.000 1.363 254 I CB -1.049 36.936 38.000 -0.025 0.000 1.051 254 I HN 0.948 nan 8.210 nan 0.000 0.413 255 A N -0.044 122.750 122.820 -0.044 0.000 1.873 255 A HA -0.293 4.028 4.320 0.001 0.000 0.218 255 A C 2.057 179.616 177.584 -0.043 0.000 1.193 255 A CA 2.409 54.427 52.037 -0.032 0.000 0.629 255 A CB -0.925 18.059 19.000 -0.027 0.000 0.826 255 A HN 0.407 nan 8.150 nan 0.000 0.447 256 D N -0.695 119.660 120.400 -0.075 0.000 2.144 256 D HA -0.122 4.518 4.640 0.001 0.000 0.199 256 D C 2.255 178.481 176.300 -0.124 0.000 0.984 256 D CA 1.381 55.325 54.000 -0.094 0.000 0.834 256 D CB -0.392 40.336 40.800 -0.120 0.000 0.955 256 D HN 0.647 nan 8.370 nan 0.000 0.465 257 Q N -0.077 119.602 119.800 -0.202 0.000 2.050 257 Q HA -0.093 4.247 4.340 0.001 0.000 0.202 257 Q C 2.418 178.467 176.000 0.081 0.000 0.980 257 Q CA 0.848 56.524 55.803 -0.212 0.000 0.840 257 Q CB -0.034 28.547 28.738 -0.260 0.000 0.898 257 Q HN 0.348 nan 8.270 nan 0.000 0.424 258 I N 0.182 120.778 120.570 0.043 0.000 2.226 258 I HA -0.262 3.908 4.170 0.001 0.000 0.245 258 I C 2.235 178.389 176.117 0.062 0.000 1.100 258 I CA 1.125 62.465 61.300 0.066 0.000 1.374 258 I CB -0.351 37.672 38.000 0.038 0.000 1.057 258 I HN 0.213 nan 8.210 nan 0.000 0.413 259 T N 1.421 115.996 114.554 0.035 0.000 2.684 259 T HA -0.158 4.193 4.350 0.001 0.000 0.267 259 T C 1.946 176.678 174.700 0.054 0.000 1.036 259 T CA 1.389 63.508 62.100 0.031 0.000 1.148 259 T CB -0.357 68.517 68.868 0.009 0.000 0.863 259 T HN 0.226 nan 8.240 nan 0.000 0.436 260 L N 0.216 121.486 121.223 0.078 0.000 2.017 260 L HA -0.076 4.265 4.340 0.001 0.000 0.208 260 L C 2.539 179.493 176.870 0.140 0.000 1.073 260 L CA 1.246 56.161 54.840 0.125 0.000 0.745 260 L CB -0.624 41.559 42.059 0.207 0.000 0.894 260 L HN 0.241 nan 8.230 nan 0.000 0.432 261 L N -0.413 120.915 121.223 0.175 0.000 2.046 261 L HA -0.215 4.125 4.340 0.001 0.000 0.208 261 L C 2.638 179.554 176.870 0.077 0.000 1.077 261 L CA 1.347 56.264 54.840 0.128 0.000 0.747 261 L CB -0.406 41.742 42.059 0.148 0.000 0.896 261 L HN 0.170 nan 8.230 nan 0.000 0.432 262 K N -0.132 120.308 120.400 0.068 0.000 2.063 262 K HA -0.184 4.136 4.320 0.001 0.000 0.208 262 K C 2.166 178.787 176.600 0.036 0.000 1.048 262 K CA 1.528 57.843 56.287 0.046 0.000 0.928 262 K CB -0.282 32.241 32.500 0.039 0.000 0.713 262 K HN 0.320 nan 8.250 nan 0.000 0.442 263 A N 0.516 123.359 122.820 0.038 0.000 1.968 263 A HA 0.034 4.354 4.320 0.001 0.000 0.217 263 A C 2.057 179.652 177.584 0.018 0.000 1.169 263 A CA 1.662 53.715 52.037 0.026 0.000 0.638 263 A CB -0.181 18.836 19.000 0.028 0.000 0.812 263 A HN 0.322 nan 8.150 nan 0.000 0.446 264 A N -2.428 120.409 122.820 0.028 0.000 2.259 264 A HA 0.228 4.548 4.320 0.001 0.000 0.213 264 A C 1.875 179.460 177.584 0.001 0.000 1.209 264 A CA 0.715 52.761 52.037 0.014 0.000 0.910 264 A CB -0.812 18.207 19.000 0.033 0.000 0.946 264 A HN 0.441 nan 8.150 nan 0.000 0.497 265 C N -0.793 118.514 119.300 0.012 0.000 2.398 265 C HA -0.142 4.319 4.460 0.001 0.000 0.276 265 C C 2.479 177.458 174.990 -0.017 0.000 1.222 265 C CA 1.643 60.663 59.018 0.004 0.000 1.746 265 C CB -1.090 26.662 27.740 0.019 0.000 2.039 265 C HN 0.661 nan 8.230 nan 0.000 0.470 266 L N 1.341 122.555 121.223 -0.015 0.000 2.056 266 L HA -0.091 4.249 4.340 0.001 0.000 0.207 266 L C 1.827 178.658 176.870 -0.066 0.000 1.078 266 L CA 2.128 56.953 54.840 -0.025 0.000 0.749 266 L CB -1.074 40.978 42.059 -0.012 0.000 0.901 266 L HN 0.360 nan 8.230 nan 0.000 0.433 267 D N -0.411 119.943 120.400 -0.078 0.000 2.123 267 D HA -0.239 4.402 4.640 0.001 0.000 0.196 267 D C 2.223 178.445 176.300 -0.130 0.000 0.992 267 D CA 2.000 55.928 54.000 -0.120 0.000 0.833 267 D CB -0.167 40.576 40.800 -0.095 0.000 0.954 267 D HN 0.416 nan 8.370 nan 0.000 0.455 268 I N -0.045 120.464 120.570 -0.102 0.000 2.315 268 I HA -0.194 3.977 4.170 0.001 0.000 0.248 268 I C 1.844 177.864 176.117 -0.162 0.000 1.117 268 I CA 0.387 61.605 61.300 -0.138 0.000 1.404 268 I CB -0.049 37.878 38.000 -0.122 0.000 1.071 268 I HN 0.023 nan 8.210 nan 0.000 0.419 269 L N 0.566 121.725 121.223 -0.107 0.000 2.012 269 L HA -0.228 4.113 4.340 0.001 0.000 0.210 269 L C 2.359 179.191 176.870 -0.062 0.000 1.073 269 L CA 1.970 56.768 54.840 -0.070 0.000 0.748 269 L CB -0.606 41.444 42.059 -0.015 0.000 0.891 269 L HN 0.160 nan 8.230 nan 0.000 0.431 270 I N -1.628 118.884 120.570 -0.098 0.000 2.142 270 I HA -0.313 3.858 4.170 0.001 0.000 0.240 270 I C 2.364 178.410 176.117 -0.119 0.000 1.078 270 I CA 0.938 62.155 61.300 -0.139 0.000 1.343 270 I CB -0.405 37.429 38.000 -0.276 0.000 1.046 270 I HN 0.226 nan 8.210 nan 0.000 0.405 271 L N 0.984 122.123 121.223 -0.140 0.000 2.012 271 L HA -0.218 4.123 4.340 0.001 0.000 0.210 271 L C 2.636 179.458 176.870 -0.080 0.000 1.073 271 L CA 1.832 56.650 54.840 -0.036 0.000 0.748 271 L CB -0.624 41.392 42.059 -0.072 0.000 0.891 271 L HN 0.072 nan 8.230 nan 0.000 0.431 272 R N -0.861 119.503 120.500 -0.226 0.000 2.082 272 R HA -0.207 4.134 4.340 0.001 0.000 0.234 272 R C 2.240 178.528 176.300 -0.020 0.000 1.136 272 R CA 1.941 57.779 56.100 -0.436 0.000 0.935 272 R CB -0.768 29.057 30.300 -0.793 0.000 0.842 272 R HN 0.354 nan 8.270 nan 0.000 0.430 273 I N 0.557 121.154 120.570 0.046 0.000 2.264 273 I HA -0.289 3.881 4.170 0.001 0.000 0.248 273 I C 1.847 177.998 176.117 0.057 0.000 1.111 273 I CA 1.300 62.642 61.300 0.071 0.000 1.382 273 I CB -0.169 37.871 38.000 0.067 0.000 1.060 273 I HN 0.247 nan 8.210 nan 0.000 0.418 274 C N 0.081 119.421 119.300 0.067 0.000 2.448 274 C HA -0.085 4.376 4.460 0.001 0.000 0.280 274 C C 2.742 177.791 174.990 0.097 0.000 1.398 274 C CA 1.287 60.347 59.018 0.071 0.000 1.774 274 C CB -1.771 26.077 27.740 0.180 0.000 1.888 274 C HN 0.685 nan 8.230 nan 0.000 0.519 275 T N -1.557 113.064 114.554 0.111 0.000 3.072 275 T HA -0.035 4.315 4.350 0.001 0.000 0.266 275 T C 1.422 176.215 174.700 0.154 0.000 1.127 275 T CA 0.858 63.037 62.100 0.132 0.000 1.107 275 T CB -0.292 68.665 68.868 0.148 0.000 0.910 275 T HN 0.504 nan 8.240 nan 0.000 0.513 276 R N 0.286 120.871 120.500 0.143 0.000 2.515 276 R HA 0.215 4.555 4.340 0.001 0.000 0.294 276 R C -0.643 175.683 176.300 0.042 0.000 1.021 276 R CA -0.428 55.713 56.100 0.068 0.000 1.081 276 R CB -0.179 30.133 30.300 0.019 0.000 1.263 276 R HN 0.487 nan 8.270 nan 0.000 0.557 277 Y N 1.421 121.682 120.300 -0.065 0.000 2.377 277 Y HA 0.062 4.612 4.550 0.001 0.000 0.330 277 Y C -0.215 175.660 175.900 -0.041 0.000 1.108 277 Y CA 0.103 58.148 58.100 -0.092 0.000 1.308 277 Y CB 0.980 39.368 38.460 -0.120 0.000 1.216 277 Y HN -0.163 nan 8.280 nan 0.000 0.518 278 T N 10.030 124.227 114.554 -0.594 0.000 2.821 278 T HA 0.202 4.552 4.350 0.001 0.000 0.307 278 T C -1.914 172.309 174.700 -0.796 0.000 1.034 278 T CA -1.294 60.501 62.100 -0.508 0.000 0.953 278 T CB 1.233 69.956 68.868 -0.242 0.000 0.968 278 T HN 0.515 nan 8.240 nan 0.000 0.462 279 P HA -0.088 nan 4.420 nan 0.000 0.217 279 P C 1.000 178.192 177.300 -0.181 0.000 1.150 279 P CA 1.075 63.901 63.100 -0.457 0.000 0.832 279 P CB 0.407 32.043 31.700 -0.107 0.000 0.787 280 E N -0.111 120.005 120.200 -0.139 0.000 2.150 280 E HA -0.171 4.180 4.350 0.001 0.000 0.193 280 E C 1.873 178.446 176.600 -0.046 0.000 0.985 280 E CA 1.146 57.508 56.400 -0.063 0.000 0.814 280 E CB -0.641 29.028 29.700 -0.051 0.000 0.752 280 E HN 0.288 nan 8.360 nan 0.000 0.466 281 Q N -0.159 119.597 119.800 -0.074 0.000 2.319 281 Q HA 0.101 4.441 4.340 0.001 0.000 0.209 281 Q C -0.458 175.554 176.000 0.019 0.000 0.884 281 Q CA 0.320 56.108 55.803 -0.026 0.000 0.938 281 Q CB 0.685 29.406 28.738 -0.028 0.000 1.098 281 Q HN 0.108 nan 8.270 nan 0.000 0.517 282 D N 0.446 120.848 120.400 0.002 0.000 2.699 282 D HA -0.144 4.496 4.640 0.001 0.000 0.239 282 D C -0.951 175.579 176.300 0.385 0.000 1.136 282 D CA 1.248 55.395 54.000 0.245 0.000 0.668 282 D CB -0.830 40.132 40.800 0.270 0.000 1.060 282 D HN 0.356 nan 8.370 nan 0.000 0.429 283 T N -2.414 112.229 114.554 0.148 0.000 2.924 283 T HA 0.784 5.135 4.350 0.001 0.000 0.291 283 T C 0.389 175.162 174.700 0.121 0.000 1.045 283 T CA -1.071 61.133 62.100 0.174 0.000 1.015 283 T CB 1.806 70.700 68.868 0.043 0.000 1.103 283 T HN 0.127 nan 8.240 nan 0.000 0.496 284 M N 1.301 120.942 119.600 0.067 0.000 2.528 284 M HA 0.503 4.983 4.480 0.001 0.000 0.321 284 M C -0.706 175.481 176.300 -0.188 0.000 1.153 284 M CA -0.623 54.622 55.300 -0.093 0.000 0.951 284 M CB 2.732 35.206 32.600 -0.209 0.000 1.705 284 M HN 0.684 nan 8.290 nan 0.000 0.451 285 T N 2.121 116.538 114.554 -0.228 0.000 2.792 285 T HA 0.592 4.942 4.350 0.001 0.000 0.280 285 T C -0.682 173.858 174.700 -0.268 0.000 0.990 285 T CA -0.408 61.579 62.100 -0.187 0.000 0.960 285 T CB 0.532 69.336 68.868 -0.107 0.000 0.939 285 T HN 0.242 nan 8.240 nan 0.000 0.439 286 F N 0.775 120.681 119.950 -0.072 0.000 2.368 286 F HA 0.276 4.804 4.527 0.001 0.000 0.308 286 F C 2.048 177.777 175.800 -0.118 0.000 1.198 286 F CA -0.582 57.377 58.000 -0.069 0.000 1.130 286 F CB 0.462 39.422 39.000 -0.066 0.000 1.300 286 F HN 0.451 nan 8.300 nan 0.000 0.537 287 S N -0.236 115.511 115.700 0.079 0.000 2.555 287 S HA -0.124 4.346 4.470 0.001 0.000 0.230 287 S C 1.189 175.775 174.600 -0.024 0.000 0.978 287 S CA 0.944 59.093 58.200 -0.085 0.000 0.934 287 S CB -0.515 62.617 63.200 -0.112 0.000 0.766 287 S HN 0.685 nan 8.310 nan 0.000 0.533 288 D N -0.033 120.401 120.400 0.057 0.000 2.349 288 D HA 0.190 4.830 4.640 0.001 0.000 0.214 288 D C 1.273 177.679 176.300 0.176 0.000 1.063 288 D CA 0.734 54.794 54.000 0.100 0.000 0.847 288 D CB -0.288 40.589 40.800 0.128 0.000 0.933 288 D HN 0.348 nan 8.370 nan 0.000 0.513 289 G N 0.470 109.322 108.800 0.086 0.000 2.195 289 G HA2 -0.270 3.690 3.960 0.001 0.000 0.246 289 G HA3 -0.270 3.690 3.960 0.001 0.000 0.246 289 G C 0.048 174.814 174.900 -0.223 0.000 0.984 289 G CA 0.072 45.196 45.100 0.039 0.000 0.633 289 G HN 0.468 nan 8.290 nan 0.000 0.525 290 L N 2.791 123.818 121.223 -0.326 0.000 2.584 290 L HA 0.557 4.898 4.340 0.001 0.000 0.272 290 L C 0.134 176.916 176.870 -0.146 0.000 1.195 290 L CA 1.020 55.488 54.840 -0.620 0.000 0.920 290 L CB 0.479 42.369 42.059 -0.282 0.000 1.173 290 L HN 0.144 nan 8.230 nan 0.000 0.489 291 T N 7.201 121.617 114.554 -0.230 0.000 2.815 291 T HA 0.568 4.919 4.350 0.001 0.000 0.289 291 T C -0.386 174.315 174.700 0.001 0.000 1.000 291 T CA -0.373 61.685 62.100 -0.069 0.000 0.958 291 T CB 0.612 69.428 68.868 -0.086 0.000 0.944 291 T HN 0.453 nan 8.240 nan 0.000 0.442 292 L N 3.994 125.266 121.223 0.082 0.000 2.365 292 L HA 0.553 4.894 4.340 0.001 0.000 0.273 292 L C 0.414 177.370 176.870 0.143 0.000 1.000 292 L CA -1.305 53.608 54.840 0.120 0.000 0.819 292 L CB 1.769 43.949 42.059 0.201 0.000 1.284 292 L HN 0.612 nan 8.230 nan 0.000 0.418 293 N N 2.024 120.798 118.700 0.123 0.000 2.327 293 N HA 0.115 4.855 4.740 0.001 0.000 0.257 293 N C 0.740 176.343 175.510 0.155 0.000 1.281 293 N CA -0.332 52.805 53.050 0.145 0.000 0.942 293 N CB 0.593 39.127 38.487 0.077 0.000 1.199 293 N HN 0.553 nan 8.380 nan 0.000 0.532 294 R N -0.937 119.589 120.500 0.043 0.000 2.083 294 R HA -0.118 4.222 4.340 0.001 0.000 0.237 294 R C 1.394 177.615 176.300 -0.132 0.000 1.137 294 R CA 2.107 58.029 56.100 -0.297 0.000 0.951 294 R CB -0.699 29.224 30.300 -0.629 0.000 0.851 294 R HN 0.756 nan 8.270 nan 0.000 0.434 295 T N 0.983 115.493 114.554 -0.073 0.000 2.720 295 T HA -0.184 4.166 4.350 0.001 0.000 0.268 295 T C 1.782 176.505 174.700 0.039 0.000 1.037 295 T CA 1.612 63.691 62.100 -0.035 0.000 1.144 295 T CB -0.164 68.673 68.868 -0.052 0.000 0.864 295 T HN 0.430 nan 8.240 nan 0.000 0.444 296 Q N -0.020 119.808 119.800 0.046 0.000 2.084 296 Q HA -0.026 4.314 4.340 0.001 0.000 0.202 296 Q C 2.443 178.478 176.000 0.058 0.000 0.978 296 Q CA 1.039 56.880 55.803 0.064 0.000 0.844 296 Q CB -0.209 28.573 28.738 0.072 0.000 0.898 296 Q HN 0.391 nan 8.270 nan 0.000 0.426 297 M N -0.093 119.545 119.600 0.062 0.000 2.159 297 M HA -0.189 4.291 4.480 0.001 0.000 0.263 297 M C 2.119 178.370 176.300 -0.082 0.000 1.063 297 M CA 1.549 56.805 55.300 -0.073 0.000 1.110 297 M CB -1.288 31.316 32.600 0.007 0.000 1.374 297 M HN 0.350 nan 8.290 nan 0.000 0.411 298 H N 0.947 120.007 119.070 -0.017 0.000 2.290 298 H HA -0.131 4.425 4.556 0.001 0.000 0.298 298 H C 1.420 176.729 175.328 -0.032 0.000 1.087 298 H CA 2.195 58.255 56.048 0.019 0.000 1.291 298 H CB -0.302 29.455 29.762 -0.008 0.000 1.369 298 H HN 0.524 nan 8.280 nan 0.000 0.492 299 N N 0.059 118.855 118.700 0.160 0.000 2.396 299 N HA -0.033 4.708 4.740 0.001 0.000 0.180 299 N C 1.984 177.493 175.510 -0.002 0.000 1.028 299 N CA 0.492 53.601 53.050 0.099 0.000 0.893 299 N CB 0.056 38.607 38.487 0.107 0.000 0.967 299 N HN 0.321 nan 8.380 nan 0.000 0.440 300 A N 0.341 123.120 122.820 -0.068 0.000 2.014 300 A HA 0.222 4.542 4.320 0.001 0.000 0.218 300 A C 1.794 179.172 177.584 -0.343 0.000 1.163 300 A CA 1.536 53.498 52.037 -0.125 0.000 0.652 300 A CB -0.036 18.894 19.000 -0.116 0.000 0.808 300 A HN 0.387 nan 8.150 nan 0.000 0.449 301 G N -3.159 105.364 108.800 -0.462 0.000 3.578 301 G HA2 -0.045 3.915 3.960 0.001 0.000 0.220 301 G HA3 -0.045 3.915 3.960 0.001 0.000 0.220 301 G C 0.630 175.440 174.900 -0.149 0.000 0.933 301 G CA 0.324 45.178 45.100 -0.409 0.000 0.847 301 G HN 0.121 nan 8.290 nan 0.000 0.612 302 F N 1.955 121.706 119.950 -0.332 0.000 2.134 302 F HA 0.250 4.777 4.527 0.001 0.000 0.299 302 F C 2.457 178.128 175.800 -0.215 0.000 1.097 302 F CA 1.765 59.688 58.000 -0.127 0.000 1.264 302 F CB -0.960 38.062 39.000 0.035 0.000 1.001 302 F HN 0.592 nan 8.300 nan 0.000 0.479 303 G N 1.337 109.962 108.800 -0.293 0.000 2.614 303 G HA2 -0.318 3.642 3.960 0.001 0.000 0.303 303 G HA3 -0.318 3.642 3.960 0.001 0.000 0.303 303 G C -1.468 173.268 174.900 -0.274 0.000 1.270 303 G CA 0.303 45.054 45.100 -0.582 0.000 0.988 303 G HN 0.194 nan 8.290 nan 0.000 0.551 304 P HA 0.049 nan 4.420 nan 0.000 0.231 304 P C 1.612 178.919 177.300 0.011 0.000 1.158 304 P CA 1.087 64.190 63.100 0.005 0.000 0.763 304 P CB -0.085 31.611 31.700 -0.007 0.000 0.805 305 L N -1.490 119.723 121.223 -0.015 0.000 2.607 305 L HA 0.092 4.433 4.340 0.001 0.000 0.228 305 L C 2.095 178.967 176.870 0.003 0.000 1.123 305 L CA 0.277 55.096 54.840 -0.036 0.000 0.890 305 L CB -0.817 41.177 42.059 -0.108 0.000 1.103 305 L HN -0.076 nan 8.230 nan 0.000 0.468 306 T N -0.347 114.283 114.554 0.127 0.000 2.635 306 T HA -0.204 4.147 4.350 0.001 0.000 0.267 306 T C 1.352 176.216 174.700 0.275 0.000 1.040 306 T CA 1.774 64.062 62.100 0.314 0.000 1.156 306 T CB -0.096 68.957 68.868 0.309 0.000 0.863 306 T HN 0.310 nan 8.240 nan 0.000 0.430 307 D N 0.578 121.060 120.400 0.137 0.000 2.178 307 D HA 0.002 4.643 4.640 0.001 0.000 0.202 307 D C 2.031 178.407 176.300 0.128 0.000 0.974 307 D CA 0.362 54.426 54.000 0.107 0.000 0.841 307 D CB -0.315 40.513 40.800 0.048 0.000 0.953 307 D HN 0.123 nan 8.370 nan 0.000 0.478 308 L N 0.627 121.898 121.223 0.080 0.000 2.017 308 L HA -0.123 4.217 4.340 0.001 0.000 0.208 308 L C 2.422 179.325 176.870 0.054 0.000 1.073 308 L CA 1.103 55.971 54.840 0.046 0.000 0.745 308 L CB -0.844 41.210 42.059 -0.009 0.000 0.894 308 L HN -0.074 nan 8.230 nan 0.000 0.432 309 V N -1.319 118.605 119.914 0.017 0.000 2.358 309 V HA -0.282 3.838 4.120 0.001 0.000 0.246 309 V C 2.321 178.453 176.094 0.064 0.000 1.047 309 V CA 1.513 63.786 62.300 -0.045 0.000 1.035 309 V CB -0.703 30.905 31.823 -0.357 0.000 0.658 309 V HN 0.219 nan 8.190 nan 0.000 0.452 310 F N 0.769 120.714 119.950 -0.007 0.000 2.234 310 F HA -0.056 4.471 4.527 0.001 0.000 0.299 310 F C 2.401 178.104 175.800 -0.162 0.000 1.087 310 F CA 1.186 59.115 58.000 -0.117 0.000 1.340 310 F CB -0.825 38.154 39.000 -0.036 0.000 1.031 310 F HN 0.075 nan 8.300 nan 0.000 0.500 311 A N -0.306 122.584 122.820 0.117 0.000 1.877 311 A HA -0.241 4.079 4.320 0.001 0.000 0.216 311 A C 2.120 179.711 177.584 0.011 0.000 1.186 311 A CA 1.536 53.604 52.037 0.051 0.000 0.620 311 A CB -1.421 17.619 19.000 0.067 0.000 0.822 311 A HN 0.391 nan 8.150 nan 0.000 0.443 312 F N 0.999 120.897 119.950 -0.087 0.000 2.095 312 F HA -0.120 4.408 4.527 0.001 0.000 0.298 312 F C 2.550 178.266 175.800 -0.141 0.000 1.104 312 F CA 1.356 59.295 58.000 -0.102 0.000 1.232 312 F CB -0.430 38.508 39.000 -0.104 0.000 0.987 312 F HN 0.265 nan 8.300 nan 0.000 0.475 313 A N 0.617 123.362 122.820 -0.126 0.000 1.873 313 A HA -0.275 4.046 4.320 0.001 0.000 0.218 313 A C 2.175 179.571 177.584 -0.313 0.000 1.193 313 A CA 2.081 53.933 52.037 -0.308 0.000 0.629 313 A CB -1.181 17.427 19.000 -0.653 0.000 0.826 313 A HN 0.561 nan 8.150 nan 0.000 0.447 314 N N -0.463 118.044 118.700 -0.322 0.000 2.149 314 N HA -0.177 4.563 4.740 0.001 0.000 0.188 314 N C 1.873 177.320 175.510 -0.104 0.000 1.019 314 N CA 1.631 54.617 53.050 -0.106 0.000 0.857 314 N CB -0.285 38.181 38.487 -0.036 0.000 0.997 314 N HN 0.683 nan 8.380 nan 0.000 0.426 315 Q N 0.287 119.971 119.800 -0.193 0.000 2.297 315 Q HA 0.080 4.421 4.340 0.001 0.000 0.204 315 Q C 2.097 177.930 176.000 -0.278 0.000 0.962 315 Q CA 0.406 56.080 55.803 -0.215 0.000 0.879 315 Q CB 0.127 28.721 28.738 -0.240 0.000 0.947 315 Q HN 0.357 nan 8.270 nan 0.000 0.462 316 L N 0.067 121.067 121.223 -0.372 0.000 2.156 316 L HA -0.160 4.181 4.340 0.001 0.000 0.208 316 L C 2.039 178.832 176.870 -0.127 0.000 1.095 316 L CA 0.654 55.314 54.840 -0.299 0.000 0.770 316 L CB -0.278 41.596 42.059 -0.308 0.000 0.914 316 L HN 0.306 nan 8.230 nan 0.000 0.439 317 L N 0.067 121.248 121.223 -0.071 0.000 1.990 317 L HA -0.217 4.124 4.340 0.001 0.000 0.213 317 L C -0.090 176.772 176.870 -0.013 0.000 1.072 317 L CA 1.659 56.495 54.840 -0.007 0.000 0.755 317 L CB -2.028 40.056 42.059 0.041 0.000 0.889 317 L HN 0.259 nan 8.230 nan 0.000 0.432 318 P HA -0.153 nan 4.420 nan 0.000 0.219 318 P C 1.669 178.961 177.300 -0.014 0.000 1.146 318 P CA 0.969 64.060 63.100 -0.015 0.000 0.808 318 P CB 0.052 31.740 31.700 -0.020 0.000 0.779 319 L N -0.383 120.824 121.223 -0.027 0.000 2.201 319 L HA -0.082 4.259 4.340 0.001 0.000 0.212 319 L C 0.792 177.664 176.870 0.004 0.000 1.105 319 L CA 1.187 56.019 54.840 -0.014 0.000 0.775 319 L CB -1.499 40.541 42.059 -0.031 0.000 0.913 319 L HN 0.081 nan 8.230 nan 0.000 0.440 320 E N -0.611 119.591 120.200 0.004 0.000 2.297 320 E HA -0.272 4.079 4.350 0.001 0.000 0.228 320 E C 0.144 176.763 176.600 0.031 0.000 1.213 320 E CA 0.085 56.495 56.400 0.017 0.000 0.712 320 E CB -1.430 28.279 29.700 0.015 0.000 1.202 320 E HN 0.429 nan 8.360 nan 0.000 0.376 321 M N 1.437 121.055 119.600 0.030 0.000 2.245 321 M HA 0.038 4.519 4.480 0.001 0.000 0.344 321 M C 0.792 177.131 176.300 0.065 0.000 1.170 321 M CA 0.285 55.614 55.300 0.048 0.000 1.135 321 M CB 0.324 32.939 32.600 0.026 0.000 1.574 321 M HN 0.125 nan 8.290 nan 0.000 0.452 322 D N 1.209 121.667 120.400 0.096 0.000 2.487 322 D HA 0.174 4.814 4.640 0.001 0.000 0.262 322 D C 0.123 176.475 176.300 0.088 0.000 1.130 322 D CA -0.546 53.520 54.000 0.109 0.000 1.038 322 D CB 0.427 41.317 40.800 0.150 0.000 1.142 322 D HN 0.434 nan 8.370 nan 0.000 0.575 323 D N -0.220 120.247 120.400 0.111 0.000 2.123 323 D HA -0.150 4.490 4.640 0.001 0.000 0.196 323 D C 1.882 178.194 176.300 0.021 0.000 0.992 323 D CA 2.252 56.337 54.000 0.142 0.000 0.833 323 D CB -0.552 40.371 40.800 0.206 0.000 0.954 323 D HN 0.560 nan 8.370 nan 0.000 0.455 324 A N 0.924 123.727 122.820 -0.028 0.000 1.902 324 A HA -0.202 4.118 4.320 0.001 0.000 0.217 324 A C 2.102 179.579 177.584 -0.179 0.000 1.181 324 A CA 1.529 53.453 52.037 -0.188 0.000 0.623 324 A CB -0.473 18.209 19.000 -0.529 0.000 0.818 324 A HN 0.217 nan 8.150 nan 0.000 0.443 325 E N -0.874 119.286 120.200 -0.066 0.000 2.072 325 E HA -0.099 4.252 4.350 0.001 0.000 0.190 325 E C 2.083 178.645 176.600 -0.062 0.000 0.982 325 E CA 1.497 57.903 56.400 0.009 0.000 0.803 325 E CB -0.302 29.475 29.700 0.128 0.000 0.755 325 E HN 0.577 nan 8.360 nan 0.000 0.453 326 T N 0.293 114.762 114.554 -0.142 0.000 2.720 326 T HA -0.147 4.203 4.350 0.001 0.000 0.268 326 T C 1.927 176.352 174.700 -0.458 0.000 1.037 326 T CA 1.288 63.204 62.100 -0.306 0.000 1.144 326 T CB -0.586 68.040 68.868 -0.403 0.000 0.864 326 T HN 0.376 nan 8.240 nan 0.000 0.444 327 G N 1.068 109.583 108.800 -0.476 0.000 2.402 327 G HA2 -0.090 3.871 3.960 0.001 0.000 0.216 327 G HA3 -0.090 3.871 3.960 0.001 0.000 0.216 327 G C 1.516 176.441 174.900 0.041 0.000 1.162 327 G CA 0.374 45.340 45.100 -0.223 0.000 0.777 327 G HN 0.424 nan 8.290 nan 0.000 0.539 328 L N -0.489 120.726 121.223 -0.014 0.000 2.056 328 L HA 0.004 4.344 4.340 0.001 0.000 0.207 328 L C 2.694 179.592 176.870 0.046 0.000 1.078 328 L CA 0.401 55.257 54.840 0.027 0.000 0.749 328 L CB -0.381 41.679 42.059 0.002 0.000 0.901 328 L HN 0.191 nan 8.230 nan 0.000 0.433 329 L N -0.626 120.605 121.223 0.013 0.000 2.012 329 L HA -0.215 4.125 4.340 0.001 0.000 0.210 329 L C 2.656 179.532 176.870 0.009 0.000 1.073 329 L CA 1.768 56.619 54.840 0.017 0.000 0.748 329 L CB -0.495 41.563 42.059 -0.002 0.000 0.891 329 L HN 0.125 nan 8.230 nan 0.000 0.431 330 S N -0.309 115.373 115.700 -0.030 0.000 2.365 330 S HA -0.248 4.222 4.470 0.001 0.000 0.225 330 S C 2.095 176.787 174.600 0.153 0.000 1.039 330 S CA 1.313 59.513 58.200 0.000 0.000 1.033 330 S CB -0.750 62.348 63.200 -0.171 0.000 0.887 330 S HN 0.660 nan 8.310 nan 0.000 0.447 331 A N 1.117 124.071 122.820 0.222 0.000 1.933 331 A HA -0.053 4.268 4.320 0.001 0.000 0.218 331 A C 2.100 179.735 177.584 0.084 0.000 1.175 331 A CA 1.278 53.400 52.037 0.141 0.000 0.628 331 A CB -0.696 18.350 19.000 0.076 0.000 0.814 331 A HN 0.492 nan 8.150 nan 0.000 0.444 332 I N -0.967 119.649 120.570 0.076 0.000 2.252 332 I HA -0.271 3.900 4.170 0.001 0.000 0.245 332 I C 2.698 178.847 176.117 0.054 0.000 1.102 332 I CA 1.180 62.519 61.300 0.065 0.000 1.385 332 I CB -0.376 37.667 38.000 0.071 0.000 1.064 332 I HN 0.583 nan 8.210 nan 0.000 0.414 333 C N 0.830 120.157 119.300 0.045 0.000 2.432 333 C HA -0.163 4.298 4.460 0.001 0.000 0.277 333 C C 2.775 177.792 174.990 0.044 0.000 1.249 333 C CA 1.065 60.101 59.018 0.030 0.000 1.725 333 C CB -0.883 26.862 27.740 0.009 0.000 2.028 333 C HN 0.532 nan 8.230 nan 0.000 0.477 334 L N 1.339 122.602 121.223 0.066 0.000 2.005 334 L HA 0.249 4.590 4.340 0.001 0.000 0.207 334 L C 1.105 178.043 176.870 0.112 0.000 1.072 334 L CA 1.829 56.721 54.840 0.086 0.000 0.744 334 L CB -0.598 41.510 42.059 0.082 0.000 0.895 334 L HN 0.348 nan 8.230 nan 0.000 0.433 335 I N 1.109 121.744 120.570 0.108 0.000 2.227 335 I HA 0.044 4.215 4.170 0.001 0.000 0.297 335 I C -0.559 175.603 176.117 0.075 0.000 1.173 335 I CA -0.197 61.175 61.300 0.119 0.000 1.356 335 I CB -0.240 37.834 38.000 0.124 0.000 1.485 335 I HN 0.216 nan 8.210 nan 0.000 0.604 336 C N 4.126 123.465 119.300 0.065 0.000 2.316 336 C HA 0.546 5.007 4.460 0.001 0.000 0.324 336 C C 1.618 176.627 174.990 0.031 0.000 1.226 336 C CA -0.491 58.553 59.018 0.042 0.000 1.450 336 C CB 0.184 27.945 27.740 0.036 0.000 2.123 336 C HN 0.897 nan 8.230 nan 0.000 0.454 337 G N 2.829 111.643 108.800 0.023 0.000 2.848 337 G HA2 -0.011 3.950 3.960 0.001 0.000 0.208 337 G HA3 -0.011 3.950 3.960 0.001 0.000 0.208 337 G C 0.709 175.614 174.900 0.010 0.000 1.152 337 G CA 0.497 45.605 45.100 0.014 0.000 0.789 337 G HN 0.833 nan 8.290 nan 0.000 0.531 338 D N 0.058 120.465 120.400 0.011 0.000 2.363 338 D HA 0.085 4.725 4.640 0.001 0.000 0.214 338 D C 0.810 177.114 176.300 0.007 0.000 1.093 338 D CA -0.154 53.851 54.000 0.007 0.000 0.837 338 D CB 0.384 41.187 40.800 0.006 0.000 0.948 338 D HN -0.004 nan 8.370 nan 0.000 0.507 339 R N 1.341 121.847 120.500 0.010 0.000 2.623 339 R HA 0.090 4.431 4.340 0.001 0.000 0.271 339 R C 0.764 177.067 176.300 0.006 0.000 1.043 339 R CA 0.059 56.166 56.100 0.011 0.000 1.083 339 R CB 0.181 30.491 30.300 0.017 0.000 0.974 339 R HN 0.248 nan 8.270 nan 0.000 0.436 340 Q N 1.537 121.340 119.800 0.005 0.000 2.349 340 Q HA -0.084 4.256 4.340 0.001 0.000 0.287 340 Q C -0.251 175.750 176.000 0.002 0.000 1.044 340 Q CA 0.746 56.550 55.803 0.003 0.000 0.918 340 Q CB 0.448 29.188 28.738 0.003 0.000 1.242 340 Q HN 0.484 nan 8.270 nan 0.000 0.405 341 D N 0.646 121.046 120.400 -0.000 0.000 3.070 341 D HA -0.196 4.444 4.640 0.001 0.000 0.210 341 D C -0.649 175.648 176.300 -0.006 0.000 1.103 341 D CA 0.592 54.590 54.000 -0.002 0.000 0.980 341 D CB -1.214 39.586 40.800 -0.000 0.000 1.100 341 D HN 0.460 nan 8.370 nan 0.000 0.423 342 L N 1.029 122.247 121.223 -0.007 0.000 2.453 342 L HA 0.059 4.400 4.340 0.001 0.000 0.272 342 L C 1.982 178.841 176.870 -0.018 0.000 1.182 342 L CA 0.339 55.170 54.840 -0.015 0.000 0.858 342 L CB 0.490 42.541 42.059 -0.014 0.000 1.120 342 L HN -0.053 nan 8.230 nan 0.000 0.474 343 E N 1.491 121.676 120.200 -0.025 0.000 2.112 343 E HA -0.094 4.257 4.350 0.001 0.000 0.190 343 E C 0.090 176.675 176.600 -0.025 0.000 0.979 343 E CA 0.900 57.286 56.400 -0.024 0.000 0.814 343 E CB 0.201 29.884 29.700 -0.029 0.000 0.762 343 E HN 0.597 nan 8.360 nan 0.000 0.460 344 Q N 0.460 120.241 119.800 -0.032 0.000 2.943 344 Q HA 0.131 4.472 4.340 0.001 0.000 0.327 344 Q C -2.095 173.889 176.000 -0.027 0.000 0.937 344 Q CA -1.361 54.424 55.803 -0.030 0.000 0.914 344 Q CB 1.287 30.002 28.738 -0.039 0.000 1.339 344 Q HN 0.112 nan 8.270 nan 0.000 0.417 345 P HA -0.179 nan 4.420 nan 0.000 0.220 345 P C 0.275 177.570 177.300 -0.008 0.000 1.148 345 P CA 1.089 64.182 63.100 -0.012 0.000 0.803 345 P CB 0.498 32.193 31.700 -0.007 0.000 0.782 346 D N 0.128 120.523 120.400 -0.009 0.000 2.117 346 D HA -0.104 4.537 4.640 0.001 0.000 0.198 346 D C 2.197 178.492 176.300 -0.008 0.000 0.982 346 D CA 0.988 54.985 54.000 -0.006 0.000 0.828 346 D CB -0.399 40.397 40.800 -0.007 0.000 0.967 346 D HN 0.194 nan 8.370 nan 0.000 0.464 347 R N 0.351 120.842 120.500 -0.016 0.000 2.115 347 R HA -0.058 4.282 4.340 0.001 0.000 0.230 347 R C 2.379 178.668 176.300 -0.018 0.000 1.111 347 R CA 0.455 56.543 56.100 -0.021 0.000 0.976 347 R CB -0.107 30.173 30.300 -0.033 0.000 0.870 347 R HN 0.071 nan 8.270 nan 0.000 0.445 348 V N 1.281 121.184 119.914 -0.018 0.000 2.307 348 V HA -0.241 3.879 4.120 0.001 0.000 0.245 348 V C 1.611 177.712 176.094 0.012 0.000 1.045 348 V CA 1.859 64.156 62.300 -0.006 0.000 1.024 348 V CB -0.425 31.395 31.823 -0.005 0.000 0.651 348 V HN 0.259 nan 8.190 nan 0.000 0.449 349 D N -0.170 120.236 120.400 0.010 0.000 2.133 349 D HA -0.225 4.416 4.640 0.001 0.000 0.195 349 D C 2.182 178.492 176.300 0.017 0.000 0.997 349 D CA 1.626 55.635 54.000 0.016 0.000 0.840 349 D CB -0.279 40.528 40.800 0.012 0.000 0.947 349 D HN 0.355 nan 8.370 nan 0.000 0.452 350 M N -0.072 119.534 119.600 0.010 0.000 2.149 350 M HA -0.147 4.334 4.480 0.001 0.000 0.261 350 M C 2.244 178.553 176.300 0.014 0.000 1.064 350 M CA 1.066 56.372 55.300 0.010 0.000 1.102 350 M CB -0.128 32.473 32.600 0.003 0.000 1.369 350 M HN 0.025 nan 8.290 nan 0.000 0.408 351 L N -0.870 120.363 121.223 0.017 0.000 2.217 351 L HA -0.175 4.165 4.340 0.001 0.000 0.211 351 L C 2.543 179.434 176.870 0.034 0.000 1.107 351 L CA 0.979 55.834 54.840 0.025 0.000 0.783 351 L CB -0.552 41.527 42.059 0.034 0.000 0.919 351 L HN 0.425 nan 8.230 nan 0.000 0.442 352 Q N 0.235 120.058 119.800 0.037 0.000 2.123 352 Q HA -0.192 4.149 4.340 0.001 0.000 0.199 352 Q C 1.936 177.964 176.000 0.046 0.000 0.966 352 Q CA 1.076 56.906 55.803 0.046 0.000 0.845 352 Q CB 0.189 28.956 28.738 0.047 0.000 0.907 352 Q HN 0.474 nan 8.270 nan 0.000 0.439 353 E N 0.034 120.257 120.200 0.039 0.000 2.065 353 E HA -0.215 4.136 4.350 0.001 0.000 0.201 353 E C -0.830 175.791 176.600 0.036 0.000 1.016 353 E CA 1.776 58.200 56.400 0.039 0.000 0.818 353 E CB -0.624 29.093 29.700 0.029 0.000 0.749 353 E HN 0.439 nan 8.360 nan 0.000 0.453 354 P HA -0.112 nan 4.420 nan 0.000 0.221 354 P C 1.235 178.546 177.300 0.019 0.000 1.150 354 P CA 0.964 64.074 63.100 0.017 0.000 0.800 354 P CB 0.007 31.713 31.700 0.011 0.000 0.787 355 L N -1.487 119.754 121.223 0.031 0.000 2.056 355 L HA -0.144 4.196 4.340 0.001 0.000 0.207 355 L C 2.452 179.361 176.870 0.064 0.000 1.078 355 L CA 1.267 56.130 54.840 0.039 0.000 0.749 355 L CB -1.048 41.038 42.059 0.045 0.000 0.901 355 L HN -0.068 nan 8.230 nan 0.000 0.433 356 L N -0.360 120.918 121.223 0.091 0.000 2.046 356 L HA -0.230 4.111 4.340 0.001 0.000 0.208 356 L C 2.675 179.576 176.870 0.052 0.000 1.077 356 L CA 1.244 56.178 54.840 0.157 0.000 0.747 356 L CB -0.429 41.738 42.059 0.181 0.000 0.896 356 L HN 0.271 nan 8.230 nan 0.000 0.432 357 E N 0.436 120.640 120.200 0.007 0.000 2.077 357 E HA -0.202 4.149 4.350 0.001 0.000 0.193 357 E C 2.099 178.652 176.600 -0.078 0.000 0.989 357 E CA 1.502 57.869 56.400 -0.056 0.000 0.800 357 E CB -0.109 29.578 29.700 -0.022 0.000 0.746 357 E HN 0.366 nan 8.360 nan 0.000 0.452 358 A N 0.506 123.309 122.820 -0.030 0.000 1.865 358 A HA -0.157 4.163 4.320 0.001 0.000 0.217 358 A C 2.240 179.818 177.584 -0.010 0.000 1.191 358 A CA 1.658 53.685 52.037 -0.016 0.000 0.623 358 A CB -0.949 18.043 19.000 -0.012 0.000 0.826 358 A HN 0.393 nan 8.150 nan 0.000 0.444 359 L N 0.018 121.239 121.223 -0.004 0.000 2.017 359 L HA -0.139 4.201 4.340 0.001 0.000 0.208 359 L C 2.371 179.151 176.870 -0.151 0.000 1.073 359 L CA 2.717 57.584 54.840 0.044 0.000 0.745 359 L CB -0.573 41.606 42.059 0.199 0.000 0.894 359 L HN 0.505 nan 8.230 nan 0.000 0.432 360 K N -1.047 118.987 120.400 -0.610 0.000 2.020 360 K HA -0.182 4.139 4.320 0.001 0.000 0.212 360 K C 1.871 178.226 176.600 -0.407 0.000 1.050 360 K CA 2.258 57.905 56.287 -1.066 0.000 0.929 360 K CB -0.264 31.529 32.500 -1.180 0.000 0.714 360 K HN 0.272 nan 8.250 nan 0.000 0.443 361 V N 0.469 120.252 119.914 -0.217 0.000 2.307 361 V HA -0.242 3.878 4.120 0.001 0.000 0.245 361 V C 2.123 178.201 176.094 -0.025 0.000 1.045 361 V CA 1.945 64.188 62.300 -0.094 0.000 1.024 361 V CB -0.631 31.165 31.823 -0.045 0.000 0.651 361 V HN 0.394 nan 8.190 nan 0.000 0.449 362 Y N 0.424 120.668 120.300 -0.093 0.000 2.181 362 Y HA -0.230 4.320 4.550 0.001 0.000 0.288 362 Y C 2.401 178.281 175.900 -0.035 0.000 1.146 362 Y CA 1.972 60.043 58.100 -0.048 0.000 1.164 362 Y CB -0.067 38.377 38.460 -0.026 0.000 0.982 362 Y HN 0.046 nan 8.280 nan 0.000 0.515 363 V N 0.832 120.760 119.914 0.024 0.000 2.427 363 V HA -0.282 3.839 4.120 0.001 0.000 0.248 363 V C 2.469 178.519 176.094 -0.074 0.000 1.051 363 V CA 2.195 64.490 62.300 -0.008 0.000 1.048 363 V CB -0.696 31.195 31.823 0.113 0.000 0.666 363 V HN 0.362 nan 8.190 nan 0.000 0.456 364 R N 0.563 121.013 120.500 -0.083 0.000 2.062 364 R HA -0.212 4.129 4.340 0.001 0.000 0.231 364 R C 2.445 178.685 176.300 -0.101 0.000 1.136 364 R CA 2.146 58.199 56.100 -0.078 0.000 0.948 364 R CB -0.289 29.963 30.300 -0.081 0.000 0.845 364 R HN 0.467 nan 8.270 nan 0.000 0.430 365 K N 0.229 120.550 120.400 -0.132 0.000 2.063 365 K HA -0.164 4.156 4.320 0.001 0.000 0.208 365 K C 2.264 178.751 176.600 -0.188 0.000 1.048 365 K CA 1.504 57.703 56.287 -0.147 0.000 0.928 365 K CB -0.031 32.380 32.500 -0.148 0.000 0.713 365 K HN 0.149 nan 8.250 nan 0.000 0.442 366 R N -0.202 120.126 120.500 -0.287 0.000 2.075 366 R HA 0.001 4.341 4.340 0.001 0.000 0.232 366 R C 0.272 176.487 176.300 -0.142 0.000 1.126 366 R CA 1.016 56.952 56.100 -0.273 0.000 0.963 366 R CB 0.184 30.248 30.300 -0.392 0.000 0.858 366 R HN 0.078 nan 8.270 nan 0.000 0.435 367 R N 0.381 120.817 120.500 -0.107 0.000 2.547 367 R HA 0.200 4.541 4.340 0.001 0.000 0.280 367 R C -2.259 174.009 176.300 -0.053 0.000 1.630 367 R CA -1.500 54.562 56.100 -0.063 0.000 1.470 367 R CB 1.284 31.561 30.300 -0.039 0.000 1.178 367 R HN 0.114 nan 8.270 nan 0.000 0.591 368 P HA -0.116 nan 4.420 nan 0.000 0.225 368 P C 1.030 178.304 177.300 -0.043 0.000 1.148 368 P CA 1.002 64.072 63.100 -0.049 0.000 0.779 368 P CB 0.366 32.038 31.700 -0.047 0.000 0.780 369 S N -0.687 114.990 115.700 -0.039 0.000 2.470 369 S HA 0.038 4.509 4.470 0.001 0.000 0.225 369 S C 1.193 175.769 174.600 -0.039 0.000 1.006 369 S CA -0.018 58.160 58.200 -0.036 0.000 0.934 369 S CB -0.464 62.719 63.200 -0.028 0.000 0.778 369 S HN 0.114 nan 8.310 nan 0.000 0.517 370 R N 2.045 122.524 120.500 -0.036 0.000 2.505 370 R HA 0.342 4.683 4.340 0.001 0.000 0.284 370 R C -2.145 174.133 176.300 -0.036 0.000 1.324 370 R CA -1.727 54.355 56.100 -0.029 0.000 1.432 370 R CB 0.968 31.265 30.300 -0.005 0.000 1.107 370 R HN 0.276 nan 8.270 nan 0.000 0.587 371 P HA -0.130 nan 4.420 nan 0.000 0.223 371 P C 0.313 177.565 177.300 -0.080 0.000 1.151 371 P CA 1.043 64.064 63.100 -0.131 0.000 0.787 371 P CB 0.379 31.934 31.700 -0.243 0.000 0.788 372 H N -1.391 117.706 119.070 0.045 0.000 2.526 372 H HA 0.243 4.799 4.556 0.001 0.000 0.274 372 H C 1.867 177.227 175.328 0.052 0.000 0.999 372 H CA 0.104 56.180 56.048 0.046 0.000 1.157 372 H CB -0.117 29.658 29.762 0.021 0.000 1.407 372 H HN 0.039 nan 8.280 nan 0.000 0.568 373 M N -0.563 119.134 119.600 0.161 0.000 2.117 373 M HA -0.159 4.321 4.480 0.001 0.000 0.262 373 M C 2.131 178.534 176.300 0.171 0.000 1.065 373 M CA 1.087 56.465 55.300 0.130 0.000 1.114 373 M CB -1.144 31.513 32.600 0.096 0.000 1.361 373 M HN 0.269 nan 8.290 nan 0.000 0.408 374 F N 2.418 122.402 119.950 0.057 0.000 2.046 374 F HA -0.164 4.364 4.527 0.001 0.000 0.297 374 F C -0.600 175.229 175.800 0.049 0.000 1.123 374 F CA 1.712 59.744 58.000 0.053 0.000 1.199 374 F CB -1.391 37.641 39.000 0.053 0.000 0.972 374 F HN 0.098 nan 8.300 nan 0.000 0.474 375 P HA -0.172 nan 4.420 nan 0.000 0.217 375 P C 0.960 178.156 177.300 -0.172 0.000 1.150 375 P CA 1.771 64.687 63.100 -0.307 0.000 0.832 375 P CB -0.223 31.389 31.700 -0.147 0.000 0.787 376 K N -0.678 119.682 120.400 -0.067 0.000 2.063 376 K HA -0.083 4.237 4.320 0.001 0.000 0.208 376 K C 2.424 178.997 176.600 -0.046 0.000 1.048 376 K CA 1.466 57.727 56.287 -0.042 0.000 0.928 376 K CB -0.421 32.080 32.500 0.001 0.000 0.713 376 K HN 0.157 nan 8.250 nan 0.000 0.442 377 M N 0.638 120.219 119.600 -0.032 0.000 2.067 377 M HA -0.170 4.310 4.480 0.001 0.000 0.260 377 M C 2.225 178.501 176.300 -0.041 0.000 1.069 377 M CA 1.494 56.787 55.300 -0.013 0.000 1.117 377 M CB -0.269 32.361 32.600 0.051 0.000 1.334 377 M HN 0.162 nan 8.290 nan 0.000 0.407 378 L N -0.269 120.875 121.223 -0.131 0.000 2.079 378 L HA -0.255 4.086 4.340 0.001 0.000 0.210 378 L C 2.433 179.249 176.870 -0.090 0.000 1.081 378 L CA 1.354 56.103 54.840 -0.152 0.000 0.752 378 L CB -0.404 41.455 42.059 -0.332 0.000 0.896 378 L HN 0.438 nan 8.230 nan 0.000 0.433 379 M N -1.130 118.418 119.600 -0.086 0.000 2.476 379 M HA -0.126 4.354 4.480 0.001 0.000 0.262 379 M C 1.854 178.159 176.300 0.009 0.000 1.079 379 M CA 0.886 56.157 55.300 -0.047 0.000 1.104 379 M CB -0.131 32.436 32.600 -0.056 0.000 1.409 379 M HN 0.044 nan 8.290 nan 0.000 0.467 380 K N 0.864 121.286 120.400 0.038 0.000 2.209 380 K HA -0.017 4.303 4.320 0.001 0.000 0.204 380 K C 1.610 178.308 176.600 0.163 0.000 1.048 380 K CA 1.147 57.529 56.287 0.158 0.000 0.940 380 K CB -0.503 32.091 32.500 0.155 0.000 0.729 380 K HN 0.461 nan 8.250 nan 0.000 0.451 381 I N 0.872 121.477 120.570 0.057 0.000 2.361 381 I HA -0.246 3.924 4.170 0.001 0.000 0.251 381 I C 1.881 177.988 176.117 -0.017 0.000 1.133 381 I CA 1.186 62.489 61.300 0.006 0.000 1.413 381 I CB -0.641 37.354 38.000 -0.008 0.000 1.073 381 I HN 0.107 nan 8.210 nan 0.000 0.424 382 T N 0.202 114.754 114.554 -0.003 0.000 2.708 382 T HA -0.170 4.181 4.350 0.001 0.000 0.266 382 T C 1.516 176.206 174.700 -0.016 0.000 1.037 382 T CA 1.504 63.596 62.100 -0.013 0.000 1.146 382 T CB -0.294 68.569 68.868 -0.009 0.000 0.865 382 T HN 0.334 nan 8.240 nan 0.000 0.435 383 D N 1.206 121.624 120.400 0.029 0.000 2.144 383 D HA -0.015 4.625 4.640 0.001 0.000 0.199 383 D C 2.172 178.369 176.300 -0.172 0.000 0.984 383 D CA 0.723 54.744 54.000 0.034 0.000 0.834 383 D CB -0.344 40.629 40.800 0.288 0.000 0.955 383 D HN 0.323 nan 8.370 nan 0.000 0.465 384 L N 0.280 121.336 121.223 -0.278 0.000 2.083 384 L HA -0.151 4.189 4.340 0.001 0.000 0.209 384 L C 2.633 179.361 176.870 -0.236 0.000 1.083 384 L CA 0.941 55.532 54.840 -0.416 0.000 0.752 384 L CB -0.244 41.618 42.059 -0.328 0.000 0.899 384 L HN -0.063 nan 8.230 nan 0.000 0.433 385 R N -0.287 120.129 120.500 -0.141 0.000 2.092 385 R HA -0.107 4.233 4.340 0.001 0.000 0.231 385 R C 2.443 178.692 176.300 -0.086 0.000 1.119 385 R CA 1.392 57.436 56.100 -0.094 0.000 0.970 385 R CB -0.063 30.202 30.300 -0.059 0.000 0.864 385 R HN 0.189 nan 8.270 nan 0.000 0.440 386 S N 0.377 116.027 115.700 -0.084 0.000 2.359 386 S HA -0.143 4.328 4.470 0.001 0.000 0.224 386 S C 1.812 176.361 174.600 -0.085 0.000 1.035 386 S CA 1.555 59.715 58.200 -0.067 0.000 1.018 386 S CB -0.231 62.940 63.200 -0.049 0.000 0.876 386 S HN 0.294 nan 8.310 nan 0.000 0.448 387 I N 1.877 122.369 120.570 -0.131 0.000 2.163 387 I HA -0.162 4.008 4.170 0.001 0.000 0.240 387 I C 2.759 178.800 176.117 -0.126 0.000 1.081 387 I CA 1.393 62.604 61.300 -0.149 0.000 1.353 387 I CB -0.647 37.213 38.000 -0.234 0.000 1.054 387 I HN 0.364 nan 8.210 nan 0.000 0.407 388 S N 1.555 117.176 115.700 -0.131 0.000 2.399 388 S HA -0.141 4.329 4.470 0.001 0.000 0.231 388 S C 2.234 176.800 174.600 -0.057 0.000 1.022 388 S CA 0.875 59.021 58.200 -0.091 0.000 0.983 388 S CB -0.621 62.526 63.200 -0.090 0.000 0.803 388 S HN 0.400 nan 8.310 nan 0.000 0.480 389 A N 2.358 125.145 122.820 -0.055 0.000 1.902 389 A HA -0.081 4.240 4.320 0.001 0.000 0.217 389 A C 2.267 179.832 177.584 -0.031 0.000 1.181 389 A CA 1.663 53.678 52.037 -0.037 0.000 0.623 389 A CB -0.577 18.402 19.000 -0.035 0.000 0.818 389 A HN 0.637 nan 8.150 nan 0.000 0.443 390 K N -0.837 119.539 120.400 -0.040 0.000 2.025 390 K HA -0.032 4.289 4.320 0.001 0.000 0.207 390 K C 2.191 178.775 176.600 -0.028 0.000 1.049 390 K CA 1.003 57.270 56.287 -0.034 0.000 0.933 390 K CB -0.464 32.010 32.500 -0.042 0.000 0.714 390 K HN 0.435 nan 8.250 nan 0.000 0.438 391 G N 1.387 110.167 108.800 -0.034 0.000 2.421 391 G HA2 -0.286 3.674 3.960 0.001 0.000 0.216 391 G HA3 -0.286 3.674 3.960 0.001 0.000 0.216 391 G C 1.663 176.571 174.900 0.013 0.000 1.171 391 G CA 0.993 46.086 45.100 -0.012 0.000 0.775 391 G HN 0.349 nan 8.290 nan 0.000 0.543 392 A N 0.518 123.341 122.820 0.006 0.000 1.978 392 A HA -0.039 4.281 4.320 0.001 0.000 0.220 392 A C 2.146 179.741 177.584 0.019 0.000 1.170 392 A CA 1.871 53.918 52.037 0.017 0.000 0.636 392 A CB -0.203 18.801 19.000 0.007 0.000 0.810 392 A HN 0.321 nan 8.150 nan 0.000 0.448 393 E N -0.559 119.645 120.200 0.008 0.000 2.478 393 E HA -0.007 4.343 4.350 0.001 0.000 0.194 393 E C 0.840 177.444 176.600 0.006 0.000 1.045 393 E CA -0.123 56.281 56.400 0.006 0.000 0.868 393 E CB -0.164 29.535 29.700 -0.002 0.000 0.885 393 E HN 0.555 nan 8.360 nan 0.000 0.505 394 R N 1.512 122.017 120.500 0.009 0.000 2.522 394 R HA 0.073 4.413 4.340 0.001 0.000 0.284 394 R C -0.414 175.892 176.300 0.010 0.000 1.032 394 R CA -0.057 56.044 56.100 0.002 0.000 1.049 394 R CB 0.506 30.806 30.300 0.000 0.000 0.956 394 R HN -0.221 nan 8.270 nan 0.000 0.422 395 V N 7.684 127.594 119.914 -0.006 0.000 2.439 395 V HA 0.129 4.249 4.120 0.001 0.000 0.271 395 V C 0.685 176.766 176.094 -0.022 0.000 1.040 395 V CA -0.079 62.220 62.300 -0.003 0.000 1.002 395 V CB 0.146 31.963 31.823 -0.010 0.000 1.000 395 V HN 0.611 nan 8.190 nan 0.000 0.477 396 I N 2.129 122.709 120.570 0.015 0.000 2.822 396 I HA 0.764 4.935 4.170 0.001 0.000 0.312 396 I C 0.055 176.192 176.117 0.032 0.000 1.011 396 I CA -0.344 60.955 61.300 -0.002 0.000 1.105 396 I CB 2.158 40.256 38.000 0.163 0.000 1.291 396 I HN 0.469 nan 8.210 nan 0.000 0.474 397 T N 4.883 119.432 114.554 -0.008 0.000 2.823 397 T HA 0.725 5.076 4.350 0.001 0.000 0.279 397 T C -0.783 174.096 174.700 0.299 0.000 0.998 397 T CA -0.488 61.655 62.100 0.072 0.000 0.994 397 T CB 0.579 69.428 68.868 -0.032 0.000 0.960 397 T HN 0.561 nan 8.240 nan 0.000 0.448 398 L N 3.182 124.545 121.223 0.235 0.000 2.376 398 L HA 0.577 4.917 4.340 0.001 0.000 0.258 398 L C -0.165 176.795 176.870 0.151 0.000 1.013 398 L CA -1.368 53.620 54.840 0.247 0.000 0.822 398 L CB 2.298 44.470 42.059 0.189 0.000 1.388 398 L HN 0.515 nan 8.230 nan 0.000 0.413 399 K N 1.445 121.918 120.400 0.122 0.000 2.401 399 K HA 0.294 4.614 4.320 0.001 0.000 0.278 399 K C -0.556 176.078 176.600 0.057 0.000 1.018 399 K CA 0.058 56.392 56.287 0.078 0.000 0.981 399 K CB 0.897 33.431 32.500 0.057 0.000 0.933 399 K HN 0.430 nan 8.250 nan 0.000 0.477 400 M N 3.297 122.925 119.600 0.047 0.000 2.063 400 M HA 0.179 4.660 4.480 0.001 0.000 0.348 400 M C -0.408 175.909 176.300 0.027 0.000 1.180 400 M CA 0.891 56.213 55.300 0.035 0.000 1.059 400 M CB 0.395 33.014 32.600 0.033 0.000 1.544 400 M HN 0.915 nan 8.290 nan 0.000 0.447 401 E N 0.000 120.213 120.200 0.022 0.000 2.725 401 E HA 0.000 4.351 4.350 0.001 0.000 0.291 401 E CA 0.000 56.414 56.400 0.023 0.000 0.976 401 E CB 0.000 nan 29.700 nan 0.000 0.812 401 E HN 0.000 nan 8.360 nan 0.000 0.440